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 2ojt_1_B 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 0.000 176.333 176.300 0.055 0.000 0.893 4 R CA 0.000 56.133 56.100 0.055 0.000 0.921 4 R CB 0.000 30.339 30.300 0.065 0.000 0.687 5 T N 5.762 120.338 114.554 0.035 0.000 2.761 5 T HA 0.293 4.643 4.350 -0.000 0.000 0.296 5 T C 0.502 175.201 174.700 -0.001 0.000 0.934 5 T CA -0.246 61.879 62.100 0.042 0.000 1.091 5 T CB 0.328 69.213 68.868 0.029 0.000 0.896 5 T HN 0.305 nan 8.240 nan 0.000 0.515 6 L N 4.366 125.573 121.223 -0.025 0.000 2.367 6 L HA 0.309 4.649 4.340 -0.000 0.000 0.275 6 L C 0.311 177.141 176.870 -0.067 0.000 1.129 6 L CA -0.728 54.015 54.840 -0.161 0.000 0.839 6 L CB 0.364 42.147 42.059 -0.461 0.000 1.133 6 L HN 0.388 nan 8.230 nan 0.000 0.453 7 I N 4.201 124.713 120.570 -0.096 0.000 2.325 7 I HA 0.193 4.363 4.170 -0.000 0.000 0.291 7 I C 0.128 176.189 176.117 -0.093 0.000 1.019 7 I CA -0.225 61.041 61.300 -0.056 0.000 1.302 7 I CB 1.435 39.405 38.000 -0.050 0.000 1.401 7 I HN 0.190 nan 8.210 nan 0.000 0.485 8 V N 5.812 125.693 119.914 -0.055 0.000 2.357 8 V HA 0.274 4.394 4.120 -0.000 0.000 0.284 8 V C 0.468 176.498 176.094 -0.106 0.000 1.018 8 V CA -0.552 61.688 62.300 -0.099 0.000 0.841 8 V CB 1.736 33.510 31.823 -0.081 0.000 0.991 8 V HN 0.819 nan 8.190 nan 0.000 0.437 9 T N 3.761 118.240 114.554 -0.124 0.000 2.882 9 T HA 0.619 4.969 4.350 -0.000 0.000 0.287 9 T C -0.170 174.433 174.700 -0.162 0.000 0.992 9 T CA 0.187 62.208 62.100 -0.131 0.000 1.076 9 T CB 1.310 70.110 68.868 -0.113 0.000 0.961 9 T HN 0.933 nan 8.240 nan 0.000 0.490 10 T N 3.149 117.582 114.554 -0.202 0.000 2.665 10 T HA 0.663 5.013 4.350 -0.000 0.000 0.303 10 T C -1.881 172.652 174.700 -0.278 0.000 1.334 10 T CA -0.653 61.303 62.100 -0.238 0.000 1.011 10 T CB 1.059 69.764 68.868 -0.272 0.000 1.573 10 T HN 0.694 nan 8.240 nan 0.000 0.492 11 I N 1.440 121.827 120.570 -0.304 0.000 2.722 11 I HA 0.527 4.697 4.170 -0.000 0.000 0.295 11 I C -1.215 174.752 176.117 -0.250 0.000 1.161 11 I CA -1.224 59.885 61.300 -0.319 0.000 1.032 11 I CB 1.700 39.391 38.000 -0.515 0.000 1.244 11 I HN 0.623 nan 8.210 nan 0.000 0.421 12 L N 5.972 127.083 121.223 -0.188 0.000 2.477 12 L HA 0.288 4.628 4.340 -0.000 0.000 0.272 12 L C -0.507 176.327 176.870 -0.061 0.000 1.157 12 L CA 0.589 55.360 54.840 -0.116 0.000 0.889 12 L CB 0.156 42.191 42.059 -0.040 0.000 1.158 12 L HN 0.509 nan 8.230 nan 0.000 0.473 13 E N 2.785 122.969 120.200 -0.027 0.000 2.531 13 E HA 0.097 4.447 4.350 -0.000 0.000 0.323 13 E C -1.034 175.587 176.600 0.035 0.000 0.908 13 E CA -0.443 55.983 56.400 0.044 0.000 0.792 13 E CB 1.051 30.814 29.700 0.104 0.000 1.360 13 E HN 0.503 nan 8.360 nan 0.000 0.394 14 E N 5.366 125.531 120.200 -0.059 0.000 2.360 14 E HA 0.192 4.542 4.350 -0.000 0.000 0.269 14 E C -1.632 174.641 176.600 -0.544 0.000 1.022 14 E CA -1.569 54.692 56.400 -0.232 0.000 0.887 14 E CB 0.812 30.413 29.700 -0.164 0.000 0.990 14 E HN 0.309 nan 8.360 nan 0.000 0.426 15 P HA 0.059 nan 4.420 nan 0.000 0.259 15 P C -0.212 176.671 177.300 -0.695 0.000 1.530 15 P CA 0.098 62.790 63.100 -0.681 0.000 1.022 15 P CB -0.035 31.259 31.700 -0.677 0.000 1.514 16 Y N -0.097 120.012 120.300 -0.318 0.000 2.220 16 Y HA 0.035 4.585 4.550 0.000 0.000 0.291 16 Y C 1.326 177.061 175.900 -0.275 0.000 1.129 16 Y CA 0.833 58.817 58.100 -0.193 0.000 1.161 16 Y CB 0.040 38.457 38.460 -0.072 0.000 0.997 16 Y HN -0.253 nan 8.280 nan 0.000 0.522 17 V N 1.165 121.018 119.914 -0.102 0.000 2.655 17 V HA 0.370 4.490 4.120 -0.000 0.000 0.301 17 V C -0.706 175.307 176.094 -0.135 0.000 1.082 17 V CA -0.920 61.281 62.300 -0.166 0.000 0.899 17 V CB 1.830 33.529 31.823 -0.207 0.000 1.014 17 V HN 0.096 nan 8.190 nan 0.000 0.429 18 M N 3.558 123.103 119.600 -0.092 0.000 2.520 18 M HA 0.548 5.028 4.480 -0.000 0.000 0.283 18 M C -1.522 174.834 176.300 0.094 0.000 1.237 18 M CA -0.555 54.745 55.300 0.001 0.000 0.885 18 M CB 3.015 35.619 32.600 0.007 0.000 1.727 18 M HN 0.520 nan 8.290 nan 0.000 0.468 19 Y N 1.552 121.945 120.300 0.155 0.000 2.425 19 Y HA 0.234 4.784 4.550 -0.001 0.000 0.331 19 Y C 0.583 176.506 175.900 0.038 0.000 1.157 19 Y CA 0.048 58.194 58.100 0.077 0.000 1.372 19 Y CB 0.627 39.096 38.460 0.016 0.000 1.253 19 Y HN 0.397 nan 8.280 nan 0.000 0.536 20 R N 2.598 123.195 120.500 0.161 0.000 2.543 20 R HA 0.059 4.399 4.340 -0.000 0.000 0.277 20 R C 0.068 176.419 176.300 0.086 0.000 1.074 20 R CA -0.604 55.565 56.100 0.115 0.000 1.076 20 R CB 0.492 30.837 30.300 0.075 0.000 0.993 20 R HN 0.533 nan 8.270 nan 0.000 0.459 21 K N 2.230 122.678 120.400 0.079 0.000 2.243 21 K HA 0.034 4.353 4.320 -0.000 0.000 0.232 21 K C -0.890 175.723 176.600 0.021 0.000 1.237 21 K CA 0.200 56.517 56.287 0.050 0.000 1.161 21 K CB 0.079 32.613 32.500 0.056 0.000 1.505 21 K HN 0.439 nan 8.250 nan 0.000 0.271 22 S N 1.778 117.477 115.700 -0.001 0.000 2.533 22 S HA 0.216 4.686 4.470 -0.000 0.000 0.271 22 S C -0.815 173.754 174.600 -0.052 0.000 1.143 22 S CA -0.801 57.386 58.200 -0.023 0.000 0.891 22 S CB 1.384 64.570 63.200 -0.023 0.000 1.105 22 S HN 0.514 nan 8.310 nan 0.000 0.468 23 D N 2.153 122.522 120.400 -0.053 0.000 2.402 23 D HA 0.192 4.832 4.640 -0.000 0.000 0.216 23 D C 0.012 176.264 176.300 -0.080 0.000 1.128 23 D CA 0.039 53.998 54.000 -0.069 0.000 0.833 23 D CB 0.469 41.238 40.800 -0.052 0.000 0.971 23 D HN 0.423 nan 8.370 nan 0.000 0.503 24 K N 1.415 121.768 120.400 -0.079 0.000 2.336 24 K HA 0.131 4.451 4.320 -0.000 0.000 0.262 24 K C -2.354 174.151 176.600 -0.159 0.000 0.992 24 K CA -1.128 55.106 56.287 -0.088 0.000 0.927 24 K CB 0.234 32.694 32.500 -0.066 0.000 0.956 24 K HN -0.166 nan 8.250 nan 0.000 0.495 25 P HA 0.113 nan 4.420 nan 0.000 0.268 25 P C -1.143 175.861 177.300 -0.493 0.000 1.485 25 P CA 0.250 63.153 63.100 -0.330 0.000 1.102 25 P CB 0.111 31.759 31.700 -0.087 0.000 1.501 26 L N 4.273 125.123 121.223 -0.622 0.000 2.341 26 L HA 0.518 4.857 4.340 -0.000 0.000 0.278 26 L C -0.206 176.268 176.870 -0.660 0.000 1.005 26 L CA -0.911 53.654 54.840 -0.459 0.000 0.818 26 L CB 1.121 43.034 42.059 -0.244 0.000 1.259 26 L HN 0.251 nan 8.230 nan 0.000 0.418 27 Y N 0.462 120.737 120.300 -0.041 0.000 2.630 27 Y HA 0.716 5.265 4.550 -0.001 0.000 0.337 27 Y C 1.100 176.979 175.900 -0.035 0.000 1.051 27 Y CA -0.041 58.035 58.100 -0.040 0.000 1.121 27 Y CB 1.589 40.034 38.460 -0.025 0.000 1.299 27 Y HN 0.756 nan 8.280 nan 0.000 0.498 28 G N 1.307 110.201 108.800 0.157 0.000 2.634 28 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.309 28 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.309 28 G C 0.839 175.810 174.900 0.119 0.000 1.265 28 G CA 0.929 46.100 45.100 0.119 0.000 0.998 28 G HN 0.718 nan 8.290 nan 0.000 0.551 29 N N 1.654 120.431 118.700 0.127 0.000 2.364 29 N HA -0.027 4.713 4.740 -0.000 0.000 0.183 29 N C 1.492 177.106 175.510 0.173 0.000 1.022 29 N CA 1.508 54.690 53.050 0.221 0.000 0.883 29 N CB -0.330 38.219 38.487 0.103 0.000 0.965 29 N HN 0.529 nan 8.380 nan 0.000 0.438 30 D N 0.423 120.855 120.400 0.054 0.000 2.348 30 D HA -0.022 4.618 4.640 -0.000 0.000 0.216 30 D C 1.517 177.773 176.300 -0.073 0.000 0.970 30 D CA 0.336 54.343 54.000 0.011 0.000 0.889 30 D CB 0.005 40.804 40.800 -0.001 0.000 0.912 30 D HN 0.319 nan 8.370 nan 0.000 0.524 31 R N -0.647 119.719 120.500 -0.223 0.000 2.276 31 R HA 0.079 4.419 4.340 -0.000 0.000 0.203 31 R C 0.225 176.223 176.300 -0.502 0.000 1.017 31 R CA 0.389 56.236 56.100 -0.422 0.000 1.010 31 R CB 0.178 30.076 30.300 -0.670 0.000 0.900 31 R HN 0.119 nan 8.270 nan 0.000 0.469 32 F N 0.210 120.166 119.950 0.010 0.000 2.575 32 F HA 0.332 4.859 4.527 0.001 0.000 0.330 32 F C 0.296 176.091 175.800 -0.009 0.000 1.056 32 F CA -1.163 56.804 58.000 -0.055 0.000 0.964 32 F CB 1.533 40.457 39.000 -0.127 0.000 1.258 32 F HN -0.094 nan 8.300 nan 0.000 0.484 33 E N 0.052 120.355 120.200 0.172 0.000 2.445 33 E HA 0.819 5.169 4.350 -0.000 0.000 0.279 33 E C -0.798 175.689 176.600 -0.188 0.000 1.018 33 E CA -1.320 55.138 56.400 0.096 0.000 0.816 33 E CB 2.432 32.267 29.700 0.224 0.000 1.356 33 E HN 0.984 nan 8.360 nan 0.000 0.462 34 G N -0.356 108.112 108.800 -0.553 0.000 2.347 34 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.477 34 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.477 34 G C -0.518 173.726 174.900 -1.094 0.000 1.349 34 G CA -0.309 43.965 45.100 -1.377 0.000 1.000 34 G HN 0.679 nan 8.290 nan 0.000 0.605 35 Y N -0.149 119.363 120.300 -1.315 0.000 2.114 35 Y HA -0.188 4.362 4.550 -0.000 0.000 0.282 35 Y C 3.017 178.825 175.900 -0.153 0.000 1.165 35 Y CA 3.242 61.061 58.100 -0.468 0.000 1.148 35 Y CB -0.315 38.100 38.460 -0.075 0.000 0.972 35 Y HN 0.577 nan 8.280 nan 0.000 0.504 36 C N -0.238 119.076 119.300 0.025 0.000 2.446 36 C HA -0.094 4.366 4.460 -0.000 0.000 0.279 36 C C 2.643 177.532 174.990 -0.169 0.000 1.366 36 C CA 0.314 59.301 59.018 -0.051 0.000 1.763 36 C CB -1.297 26.455 27.740 0.021 0.000 1.929 36 C HN 0.579 nan 8.230 nan 0.000 0.509 37 L N 0.907 122.042 121.223 -0.146 0.000 2.056 37 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 37 L C 2.158 178.995 176.870 -0.054 0.000 1.078 37 L CA 2.003 56.800 54.840 -0.072 0.000 0.749 37 L CB -1.487 40.572 42.059 0.000 0.000 0.901 37 L HN 0.327 nan 8.230 nan 0.000 0.433 38 D N -0.301 120.064 120.400 -0.058 0.000 2.117 38 D HA -0.168 4.472 4.640 -0.000 0.000 0.198 38 D C 2.181 178.390 176.300 -0.152 0.000 0.982 38 D CA 0.728 54.712 54.000 -0.028 0.000 0.828 38 D CB -0.093 40.758 40.800 0.084 0.000 0.967 38 D HN 0.115 nan 8.370 nan 0.000 0.464 39 L N 0.561 121.600 121.223 -0.306 0.000 2.012 39 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 39 L C 2.082 178.807 176.870 -0.242 0.000 1.073 39 L CA 1.356 55.995 54.840 -0.335 0.000 0.748 39 L CB -0.757 41.000 42.059 -0.503 0.000 0.891 39 L HN 0.004 nan 8.230 nan 0.000 0.431 40 L N -0.131 120.940 121.223 -0.253 0.000 2.042 40 L HA -0.223 4.116 4.340 -0.000 0.000 0.210 40 L C 2.558 179.234 176.870 -0.324 0.000 1.076 40 L CA 2.088 56.738 54.840 -0.316 0.000 0.749 40 L CB -0.991 40.824 42.059 -0.405 0.000 0.893 40 L HN 0.352 nan 8.230 nan 0.000 0.432 41 K N -0.194 120.114 120.400 -0.153 0.000 2.057 41 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 41 K C 1.975 178.517 176.600 -0.097 0.000 1.049 41 K CA 1.522 57.786 56.287 -0.038 0.000 0.931 41 K CB -0.235 32.295 32.500 0.050 0.000 0.714 41 K HN 0.381 nan 8.250 nan 0.000 0.440 42 E N 0.330 120.467 120.200 -0.104 0.000 2.106 42 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 42 E C 2.097 178.629 176.600 -0.114 0.000 0.984 42 E CA 1.028 57.375 56.400 -0.089 0.000 0.806 42 E CB -0.159 29.499 29.700 -0.070 0.000 0.750 42 E HN 0.340 nan 8.360 nan 0.000 0.458 43 L N 1.278 122.418 121.223 -0.138 0.000 2.027 43 L HA -0.181 4.158 4.340 -0.000 0.000 0.206 43 L C 2.773 179.448 176.870 -0.326 0.000 1.074 43 L CA 1.534 56.317 54.840 -0.096 0.000 0.745 43 L CB -0.705 41.376 42.059 0.036 0.000 0.898 43 L HN 0.157 nan 8.230 nan 0.000 0.433 44 S N -0.032 115.262 115.700 -0.676 0.000 2.370 44 S HA -0.189 4.281 4.470 -0.000 0.000 0.226 44 S C 1.735 176.024 174.600 -0.519 0.000 1.033 44 S CA 1.527 59.032 58.200 -1.159 0.000 1.011 44 S CB -0.549 62.248 63.200 -0.671 0.000 0.852 44 S HN 0.415 nan 8.310 nan 0.000 0.457 45 N N 1.726 120.271 118.700 -0.259 0.000 2.270 45 N HA 0.169 4.909 4.740 -0.000 0.000 0.181 45 N C 1.703 177.157 175.510 -0.093 0.000 1.016 45 N CA 1.211 54.181 53.050 -0.133 0.000 0.870 45 N CB -0.463 37.979 38.487 -0.075 0.000 0.979 45 N HN 0.518 nan 8.380 nan 0.000 0.431 46 I N -0.119 120.399 120.570 -0.087 0.000 2.277 46 I HA -0.154 4.016 4.170 -0.000 0.000 0.243 46 I C 1.388 177.505 176.117 0.000 0.000 1.094 46 I CA 0.766 62.050 61.300 -0.027 0.000 1.393 46 I CB 0.021 38.020 38.000 -0.001 0.000 1.078 46 I HN -0.004 nan 8.210 nan 0.000 0.417 47 L N 0.322 121.549 121.223 0.006 0.000 2.307 47 L HA 0.206 4.546 4.340 -0.000 0.000 0.211 47 L C 1.289 178.226 176.870 0.111 0.000 1.099 47 L CA 0.906 55.821 54.840 0.125 0.000 0.816 47 L CB -0.664 41.612 42.059 0.363 0.000 0.952 47 L HN 0.378 nan 8.230 nan 0.000 0.455 48 G N 0.123 108.905 108.800 -0.029 0.000 2.341 48 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.278 48 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.278 48 G C -0.092 174.871 174.900 0.105 0.000 1.111 48 G CA 0.215 45.313 45.100 -0.003 0.000 0.982 48 G HN 0.255 nan 8.290 nan 0.000 0.502 49 F N -1.405 118.609 119.950 0.105 0.000 2.561 49 F HA 0.885 5.412 4.527 0.000 0.000 0.321 49 F C -0.106 175.777 175.800 0.138 0.000 1.065 49 F CA -2.468 55.597 58.000 0.109 0.000 0.934 49 F CB 1.209 40.255 39.000 0.077 0.000 1.215 49 F HN 0.075 nan 8.300 nan 0.000 0.471 50 L N 2.732 124.178 121.223 0.371 0.000 2.379 50 L HA 0.571 4.911 4.340 -0.000 0.000 0.269 50 L C -0.861 176.252 176.870 0.405 0.000 1.084 50 L CA -1.081 53.900 54.840 0.235 0.000 0.802 50 L CB 1.388 43.501 42.059 0.089 0.000 1.175 50 L HN 0.887 nan 8.230 nan 0.000 0.448 51 Y N -1.411 118.993 120.300 0.173 0.000 2.597 51 Y HA 0.629 5.179 4.550 -0.000 0.000 0.340 51 Y C -1.618 174.324 175.900 0.070 0.000 1.097 51 Y CA -1.395 56.786 58.100 0.133 0.000 1.037 51 Y CB 1.499 40.102 38.460 0.237 0.000 1.305 51 Y HN 0.309 nan 8.280 nan 0.000 0.463 52 D N 1.723 122.216 120.400 0.156 0.000 2.620 52 D HA 0.380 5.020 4.640 -0.000 0.000 0.252 52 D C -1.067 175.315 176.300 0.136 0.000 1.207 52 D CA -0.373 53.679 54.000 0.086 0.000 0.884 52 D CB 2.782 43.608 40.800 0.044 0.000 1.262 52 D HN 0.504 nan 8.370 nan 0.000 0.552 53 V N 3.131 123.143 119.914 0.164 0.000 2.488 53 V HA 0.202 4.322 4.120 -0.000 0.000 0.277 53 V C 0.421 176.528 176.094 0.022 0.000 1.046 53 V CA -0.030 62.309 62.300 0.065 0.000 0.986 53 V CB 0.732 32.558 31.823 0.004 0.000 0.989 53 V HN 0.273 nan 8.190 nan 0.000 0.475 54 K N 5.592 125.959 120.400 -0.056 0.000 2.579 54 K HA 0.503 4.823 4.320 -0.000 0.000 0.250 54 K C -0.947 175.587 176.600 -0.110 0.000 0.952 54 K CA -0.620 55.644 56.287 -0.038 0.000 0.857 54 K CB 1.833 34.326 32.500 -0.013 0.000 1.123 54 K HN 0.518 nan 8.250 nan 0.000 0.433 55 L N 2.488 123.640 121.223 -0.118 0.000 2.525 55 L HA 0.048 4.388 4.340 -0.000 0.000 0.278 55 L C 0.703 177.518 176.870 -0.091 0.000 1.218 55 L CA -0.265 54.485 54.840 -0.150 0.000 0.878 55 L CB 0.448 42.451 42.059 -0.093 0.000 1.127 55 L HN 0.351 nan 8.230 nan 0.000 0.492 56 V N 6.624 126.467 119.914 -0.119 0.000 2.540 56 V HA 0.021 4.141 4.120 -0.000 0.000 0.297 56 V C -1.192 174.870 176.094 -0.053 0.000 1.024 56 V CA -0.869 61.379 62.300 -0.088 0.000 1.105 56 V CB 1.223 32.976 31.823 -0.117 0.000 0.938 56 V HN 0.659 nan 8.190 nan 0.000 0.482 57 P HA -0.124 nan 4.420 nan 0.000 0.216 57 P C 0.910 178.208 177.300 -0.004 0.000 1.150 57 P CA 1.540 64.637 63.100 -0.005 0.000 0.837 57 P CB 0.069 31.770 31.700 0.003 0.000 0.786 58 D N -1.769 118.626 120.400 -0.009 0.000 2.340 58 D HA 0.069 4.708 4.640 -0.000 0.000 0.220 58 D C 1.323 177.616 176.300 -0.013 0.000 1.039 58 D CA 0.624 54.623 54.000 -0.002 0.000 0.866 58 D CB -1.152 39.654 40.800 0.010 0.000 0.913 58 D HN 0.183 nan 8.370 nan 0.000 0.523 59 G N 0.309 109.084 108.800 -0.041 0.000 2.203 59 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.263 59 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.263 59 G C 0.021 174.865 174.900 -0.092 0.000 1.012 59 G CA 0.319 45.376 45.100 -0.071 0.000 0.749 59 G HN 0.365 nan 8.290 nan 0.000 0.512 60 K N -1.356 118.997 120.400 -0.080 0.000 2.208 60 K HA 0.558 4.878 4.320 -0.000 0.000 0.247 60 K C 0.730 177.278 176.600 -0.088 0.000 0.953 60 K CA -1.000 55.270 56.287 -0.029 0.000 0.837 60 K CB 1.136 33.665 32.500 0.049 0.000 1.131 60 K HN 0.054 nan 8.250 nan 0.000 0.431 61 Y N 0.401 120.717 120.300 0.027 0.000 2.153 61 Y HA 0.041 4.590 4.550 -0.000 0.000 0.289 61 Y C 1.226 177.176 175.900 0.082 0.000 1.127 61 Y CA 1.440 59.559 58.100 0.030 0.000 1.131 61 Y CB 0.417 38.892 38.460 0.025 0.000 0.995 61 Y HN 0.818 nan 8.280 nan 0.000 0.505 62 G N -0.621 108.359 108.800 0.301 0.000 2.362 62 G HA2 0.454 4.414 3.960 -0.000 0.000 0.189 62 G HA3 0.454 4.414 3.960 -0.000 0.000 0.189 62 G C -1.557 173.612 174.900 0.448 0.000 1.374 62 G CA -0.503 44.808 45.100 0.352 0.000 1.140 62 G HN 0.425 nan 8.290 nan 0.000 0.611 63 A N 2.030 125.035 122.820 0.309 0.000 2.479 63 A HA 0.952 5.272 4.320 -0.000 0.000 0.296 63 A C -0.280 177.088 177.584 -0.361 0.000 1.121 63 A CA -0.646 51.401 52.037 0.017 0.000 0.743 63 A CB 2.077 21.077 19.000 0.000 0.000 1.323 63 A HN 0.950 nan 8.150 nan 0.000 0.415 64 Q N 0.334 119.664 119.800 -0.784 0.000 2.266 64 Q HA 0.460 4.800 4.340 -0.000 0.000 0.261 64 Q C -0.556 175.177 176.000 -0.444 0.000 0.985 64 Q CA -0.798 54.417 55.803 -0.980 0.000 0.873 64 Q CB 1.151 29.098 28.738 -1.317 0.000 1.306 64 Q HN 0.900 nan 8.270 nan 0.000 0.447 65 N N 0.891 119.393 118.700 -0.330 0.000 2.518 65 N HA 0.158 4.898 4.740 -0.000 0.000 0.284 65 N C -0.712 174.706 175.510 -0.153 0.000 1.230 65 N CA -0.556 52.385 53.050 -0.181 0.000 0.941 65 N CB 0.644 39.063 38.487 -0.112 0.000 1.219 65 N HN 0.403 nan 8.380 nan 0.000 0.560 66 D N -0.803 119.539 120.400 -0.096 0.000 2.403 66 D HA 0.036 4.676 4.640 -0.000 0.000 0.260 66 D C -0.016 176.251 176.300 -0.054 0.000 1.243 66 D CA 0.688 54.647 54.000 -0.069 0.000 0.918 66 D CB -0.179 40.594 40.800 -0.046 0.000 0.939 66 D HN 0.580 nan 8.370 nan 0.000 0.507 67 K N -1.664 118.696 120.400 -0.066 0.000 2.517 67 K HA 0.275 4.594 4.320 -0.000 0.000 0.210 67 K C 1.075 177.651 176.600 -0.040 0.000 1.166 67 K CA 0.126 56.388 56.287 -0.041 0.000 1.030 67 K CB 1.513 33.994 32.500 -0.032 0.000 0.974 67 K HN 0.007 nan 8.250 nan 0.000 0.585 68 G N 2.238 110.988 108.800 -0.083 0.000 2.147 68 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.244 68 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.244 68 G C -0.565 174.305 174.900 -0.049 0.000 1.005 68 G CA 0.007 45.064 45.100 -0.071 0.000 0.713 68 G HN 0.326 nan 8.290 nan 0.000 0.515 69 E N -0.858 119.281 120.200 -0.102 0.000 2.197 69 E HA 0.491 4.841 4.350 -0.000 0.000 0.281 69 E C -0.238 176.302 176.600 -0.100 0.000 0.995 69 E CA -0.734 55.653 56.400 -0.021 0.000 0.808 69 E CB 0.913 30.609 29.700 -0.006 0.000 1.093 69 E HN 0.357 nan 8.360 nan 0.000 0.394 70 W N 2.427 123.728 121.300 0.002 0.000 2.509 70 W HA 0.220 4.880 4.660 -0.000 0.000 0.351 70 W C 0.596 177.118 176.519 0.005 0.000 1.107 70 W CA -0.261 57.088 57.345 0.007 0.000 1.264 70 W CB 0.886 30.348 29.460 0.004 0.000 1.312 70 W HN 0.548 nan 8.180 nan 0.000 0.608 71 N N 0.154 119.023 118.700 0.282 0.000 3.201 71 N HA 0.770 5.510 4.740 -0.000 0.000 0.344 71 N C 0.395 176.008 175.510 0.170 0.000 1.465 71 N CA 0.015 53.166 53.050 0.168 0.000 0.731 71 N CB 0.035 38.580 38.487 0.096 0.000 1.677 71 N HN 0.755 nan 8.380 nan 0.000 0.631 72 G N -0.497 108.359 108.800 0.093 0.000 2.641 72 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.254 72 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.254 72 G C 0.713 175.625 174.900 0.019 0.000 1.315 72 G CA 0.566 45.698 45.100 0.052 0.000 0.907 72 G HN 0.682 nan 8.290 nan 0.000 0.572 73 M N -0.549 119.040 119.600 -0.019 0.000 2.149 73 M HA -0.123 4.357 4.480 -0.000 0.000 0.261 73 M C 2.769 179.037 176.300 -0.054 0.000 1.064 73 M CA 2.034 57.302 55.300 -0.052 0.000 1.102 73 M CB -0.579 31.976 32.600 -0.075 0.000 1.369 73 M HN 0.385 nan 8.290 nan 0.000 0.408 74 V N 0.578 120.477 119.914 -0.024 0.000 2.287 74 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 74 V C 2.378 178.394 176.094 -0.129 0.000 1.053 74 V CA 2.072 64.291 62.300 -0.135 0.000 1.027 74 V CB -0.762 30.945 31.823 -0.193 0.000 0.646 74 V HN 0.407 nan 8.190 nan 0.000 0.447 75 K N 0.482 120.886 120.400 0.007 0.000 2.057 75 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 75 K C 2.024 178.616 176.600 -0.013 0.000 1.049 75 K CA 1.547 57.853 56.287 0.032 0.000 0.931 75 K CB -0.364 32.197 32.500 0.102 0.000 0.714 75 K HN 0.411 nan 8.250 nan 0.000 0.440 76 E N 0.516 120.702 120.200 -0.024 0.000 2.118 76 E HA -0.169 4.180 4.350 -0.000 0.000 0.195 76 E C 2.103 178.681 176.600 -0.036 0.000 0.992 76 E CA 1.234 57.616 56.400 -0.030 0.000 0.804 76 E CB -0.249 29.424 29.700 -0.045 0.000 0.741 76 E HN 0.374 nan 8.360 nan 0.000 0.458 77 L N 0.299 121.478 121.223 -0.074 0.000 2.044 77 L HA -0.109 4.231 4.340 -0.000 0.000 0.205 77 L C 2.595 179.464 176.870 -0.002 0.000 1.075 77 L CA 0.730 55.522 54.840 -0.079 0.000 0.747 77 L CB -0.405 41.554 42.059 -0.166 0.000 0.903 77 L HN 0.062 nan 8.230 nan 0.000 0.435 78 I N 0.201 120.730 120.570 -0.069 0.000 2.194 78 I HA -0.331 3.838 4.170 -0.000 0.000 0.246 78 I C 1.562 177.648 176.117 -0.052 0.000 1.093 78 I CA 1.351 62.610 61.300 -0.068 0.000 1.355 78 I CB -0.347 37.575 38.000 -0.129 0.000 1.046 78 I HN 0.295 nan 8.210 nan 0.000 0.413 79 D N -0.805 119.577 120.400 -0.031 0.000 2.349 79 D HA -0.060 4.580 4.640 -0.000 0.000 0.224 79 D C 0.298 176.609 176.300 0.019 0.000 1.029 79 D CA 0.472 54.435 54.000 -0.063 0.000 0.879 79 D CB -0.136 40.649 40.800 -0.025 0.000 0.906 79 D HN 0.294 nan 8.370 nan 0.000 0.528 80 H N -1.005 118.030 119.070 -0.059 0.000 2.936 80 H HA -0.147 4.408 4.556 -0.000 0.000 0.276 80 H C 1.047 176.344 175.328 -0.050 0.000 1.216 80 H CA 0.316 56.330 56.048 -0.056 0.000 1.132 80 H CB -1.560 28.177 29.762 -0.042 0.000 1.303 80 H HN 0.193 nan 8.280 nan 0.000 0.370 81 R N -0.578 119.957 120.500 0.059 0.000 2.317 81 R HA 0.573 4.913 4.340 -0.000 0.000 0.208 81 R C 0.526 176.814 176.300 -0.020 0.000 0.914 81 R CA 0.814 56.922 56.100 0.013 0.000 1.060 81 R CB 0.827 31.130 30.300 0.004 0.000 1.015 81 R HN 0.321 nan 8.270 nan 0.000 0.498 82 A N -0.016 122.778 122.820 -0.042 0.000 2.547 82 A HA 0.324 4.644 4.320 -0.000 0.000 0.297 82 A C -0.425 177.084 177.584 -0.126 0.000 1.056 82 A CA -0.752 51.233 52.037 -0.085 0.000 0.688 82 A CB 1.441 20.384 19.000 -0.094 0.000 1.282 82 A HN -0.041 nan 8.150 nan 0.000 0.400 83 D N 0.418 120.714 120.400 -0.174 0.000 2.240 83 D HA 0.161 4.801 4.640 -0.000 0.000 0.206 83 D C 0.202 176.344 176.300 -0.264 0.000 0.963 83 D CA 1.273 55.129 54.000 -0.240 0.000 0.863 83 D CB 0.328 40.933 40.800 -0.325 0.000 0.973 83 D HN 0.468 nan 8.370 nan 0.000 0.501 84 L N -0.069 121.001 121.223 -0.255 0.000 2.393 84 L HA 0.609 4.949 4.340 -0.000 0.000 0.260 84 L C -0.932 175.831 176.870 -0.178 0.000 1.002 84 L CA -1.091 53.608 54.840 -0.235 0.000 0.818 84 L CB 2.454 44.336 42.059 -0.295 0.000 1.369 84 L HN -0.249 nan 8.230 nan 0.000 0.412 85 A N 1.868 124.599 122.820 -0.147 0.000 2.304 85 A HA 0.767 5.087 4.320 -0.000 0.000 0.314 85 A C -0.917 176.632 177.584 -0.058 0.000 1.187 85 A CA -0.467 51.505 52.037 -0.110 0.000 0.810 85 A CB 1.302 20.242 19.000 -0.100 0.000 1.183 85 A HN 0.366 nan 8.150 nan 0.000 0.487 86 V N 2.113 121.980 119.914 -0.079 0.000 2.325 86 V HA 0.771 4.891 4.120 -0.000 0.000 0.280 86 V C 0.233 176.295 176.094 -0.054 0.000 1.016 86 V CA 0.479 62.743 62.300 -0.060 0.000 0.818 86 V CB 0.424 32.159 31.823 -0.147 0.000 1.019 86 V HN 1.516 nan 8.190 nan 0.000 0.434 87 A N 6.388 129.232 122.820 0.040 0.000 2.515 87 A HA 0.837 5.156 4.320 -0.000 0.000 0.292 87 A C -3.089 174.444 177.584 -0.086 0.000 1.065 87 A CA -0.990 51.026 52.037 -0.036 0.000 0.641 87 A CB 1.557 20.508 19.000 -0.082 0.000 1.306 87 A HN 0.412 nan 8.150 nan 0.000 0.441 88 P HA 0.306 nan 4.420 nan 0.000 0.241 88 P C -0.900 175.844 177.300 -0.927 0.000 1.760 88 P CA 0.303 62.581 63.100 -1.371 0.000 1.081 88 P CB -0.376 30.269 31.700 -1.760 0.000 1.975 89 L N 2.482 123.481 121.223 -0.374 0.000 2.276 89 L HA 0.378 4.718 4.340 -0.000 0.000 0.286 89 L C -0.036 176.895 176.870 0.101 0.000 1.024 89 L CA -0.096 54.755 54.840 0.018 0.000 0.826 89 L CB 1.186 43.385 42.059 0.233 0.000 1.211 89 L HN -0.054 nan 8.230 nan 0.000 0.422 90 T N 6.189 120.788 114.554 0.076 0.000 2.870 90 T HA 0.340 4.689 4.350 -0.000 0.000 0.300 90 T C 0.529 175.068 174.700 -0.269 0.000 0.989 90 T CA 0.112 62.216 62.100 0.006 0.000 1.139 90 T CB 0.099 68.963 68.868 -0.007 0.000 0.920 90 T HN 0.411 nan 8.240 nan 0.000 0.537 91 I N 4.531 124.777 120.570 -0.541 0.000 2.436 91 I HA 0.206 4.376 4.170 -0.000 0.000 0.289 91 I C 1.085 176.933 176.117 -0.449 0.000 1.083 91 I CA -0.090 60.603 61.300 -1.011 0.000 1.372 91 I CB 0.051 37.572 38.000 -0.798 0.000 1.408 91 I HN 0.703 nan 8.210 nan 0.000 0.516 92 T N 1.798 116.179 114.554 -0.288 0.000 2.906 92 T HA 0.246 4.596 4.350 -0.000 0.000 0.295 92 T C 0.616 175.368 174.700 0.087 0.000 1.075 92 T CA -0.691 61.394 62.100 -0.026 0.000 1.005 92 T CB 1.424 70.331 68.868 0.066 0.000 1.136 92 T HN 0.496 nan 8.240 nan 0.000 0.498 93 Y N 2.101 122.412 120.300 0.020 0.000 2.114 93 Y HA -0.128 4.422 4.550 -0.000 0.000 0.282 93 Y C 2.359 178.322 175.900 0.105 0.000 1.165 93 Y CA 2.298 60.428 58.100 0.050 0.000 1.148 93 Y CB -0.616 37.865 38.460 0.035 0.000 0.972 93 Y HN 0.481 nan 8.280 nan 0.000 0.504 94 V N 0.842 120.867 119.914 0.184 0.000 2.427 94 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 94 V C 2.342 178.564 176.094 0.213 0.000 1.051 94 V CA 2.286 64.694 62.300 0.179 0.000 1.048 94 V CB -0.412 31.606 31.823 0.324 0.000 0.666 94 V HN 0.474 nan 8.190 nan 0.000 0.456 95 R N -0.412 120.217 120.500 0.216 0.000 2.090 95 R HA -0.057 4.283 4.340 -0.000 0.000 0.228 95 R C 2.174 178.495 176.300 0.035 0.000 1.110 95 R CA 1.333 57.484 56.100 0.085 0.000 0.973 95 R CB -0.251 30.212 30.300 0.272 0.000 0.869 95 R HN 0.532 nan 8.270 nan 0.000 0.440 96 E N 0.655 120.923 120.200 0.113 0.000 2.401 96 E HA -0.170 4.180 4.350 -0.000 0.000 0.199 96 E C 1.376 177.934 176.600 -0.071 0.000 1.023 96 E CA 0.903 57.341 56.400 0.064 0.000 0.859 96 E CB 0.153 29.896 29.700 0.072 0.000 0.780 96 E HN 0.112 nan 8.360 nan 0.000 0.523 97 K N -0.068 120.258 120.400 -0.124 0.000 2.217 97 K HA -0.074 4.246 4.320 -0.000 0.000 0.202 97 K C 1.988 178.528 176.600 -0.100 0.000 1.051 97 K CA 0.682 56.898 56.287 -0.117 0.000 0.952 97 K CB 0.221 32.665 32.500 -0.093 0.000 0.736 97 K HN 0.134 nan 8.250 nan 0.000 0.453 98 V N -2.511 117.299 119.914 -0.174 0.000 3.612 98 V HA 0.384 4.504 4.120 -0.000 0.000 0.268 98 V C 0.530 176.453 176.094 -0.286 0.000 1.365 98 V CA -0.324 61.823 62.300 -0.255 0.000 1.044 98 V CB -0.465 31.082 31.823 -0.460 0.000 0.820 98 V HN 0.111 nan 8.190 nan 0.000 0.444 99 I N -2.797 117.596 120.570 -0.295 0.000 3.174 99 I HA 0.788 4.958 4.170 -0.000 0.000 0.313 99 I C -1.398 174.560 176.117 -0.266 0.000 1.155 99 I CA -0.811 60.298 61.300 -0.319 0.000 0.977 99 I CB 2.109 39.822 38.000 -0.479 0.000 1.248 99 I HN -0.192 nan 8.210 nan 0.000 0.453 100 D N 1.192 121.427 120.400 -0.275 0.000 2.326 100 D HA 0.650 5.290 4.640 -0.000 0.000 0.251 100 D C -1.367 174.754 176.300 -0.298 0.000 1.023 100 D CA 0.152 54.059 54.000 -0.155 0.000 0.966 100 D CB 1.898 42.650 40.800 -0.081 0.000 1.156 100 D HN 0.388 nan 8.370 nan 0.000 0.494 101 F N -0.149 119.791 119.950 -0.018 0.000 2.591 101 F HA 0.225 4.752 4.527 -0.000 0.000 0.309 101 F C 0.714 176.528 175.800 0.025 0.000 1.098 101 F CA -0.906 57.097 58.000 0.006 0.000 0.937 101 F CB 1.658 40.661 39.000 0.005 0.000 1.250 101 F HN 0.169 nan 8.300 nan 0.000 0.447 102 S N 1.806 117.661 115.700 0.258 0.000 2.596 102 S HA 0.332 4.802 4.470 -0.000 0.000 0.260 102 S C -0.121 174.587 174.600 0.181 0.000 1.336 102 S CA -0.857 57.459 58.200 0.193 0.000 0.993 102 S CB 0.545 63.867 63.200 0.203 0.000 0.923 102 S HN 0.581 nan 8.310 nan 0.000 0.567 103 K N 1.327 121.802 120.400 0.125 0.000 2.276 103 K HA 0.244 4.564 4.320 -0.000 0.000 0.259 103 K C -2.389 174.260 176.600 0.081 0.000 1.001 103 K CA -1.455 54.878 56.287 0.076 0.000 0.927 103 K CB -0.305 32.230 32.500 0.058 0.000 0.969 103 K HN 0.508 nan 8.250 nan 0.000 0.490 104 P HA -0.049 nan 4.420 nan 0.000 0.268 104 P C -0.156 177.147 177.300 0.006 0.000 1.204 104 P CA 0.145 63.191 63.100 -0.091 0.000 0.768 104 P CB 0.151 31.745 31.700 -0.176 0.000 0.842 105 F N 0.584 120.603 119.950 0.116 0.000 2.776 105 F HA 0.494 5.021 4.527 0.000 0.000 0.300 105 F C 0.485 176.366 175.800 0.134 0.000 1.116 105 F CA -0.338 57.751 58.000 0.148 0.000 1.375 105 F CB -0.059 39.072 39.000 0.218 0.000 1.109 105 F HN 0.083 nan 8.300 nan 0.000 0.585 106 M N 0.684 120.134 119.600 -0.250 0.000 2.421 106 M HA 0.549 5.028 4.480 -0.000 0.000 0.287 106 M C -1.603 174.489 176.300 -0.346 0.000 1.183 106 M CA -0.170 54.993 55.300 -0.229 0.000 0.916 106 M CB 2.334 34.791 32.600 -0.239 0.000 1.701 106 M HN -0.042 nan 8.290 nan 0.000 0.470 107 T N 5.664 120.050 114.554 -0.280 0.000 2.841 107 T HA 0.800 5.150 4.350 -0.000 0.000 0.285 107 T C -0.950 173.575 174.700 -0.292 0.000 0.991 107 T CA -0.691 61.236 62.100 -0.288 0.000 0.966 107 T CB 0.779 69.535 68.868 -0.187 0.000 0.962 107 T HN 0.722 nan 8.240 nan 0.000 0.438 108 L N 0.575 121.591 121.223 -0.344 0.000 2.223 108 L HA 1.121 5.461 4.340 -0.000 0.000 0.243 108 L C -0.190 176.528 176.870 -0.253 0.000 1.105 108 L CA -1.105 53.558 54.840 -0.296 0.000 0.943 108 L CB 1.559 43.393 42.059 -0.374 0.000 1.542 108 L HN 0.787 nan 8.230 nan 0.000 0.437 109 G N -0.427 108.243 108.800 -0.216 0.000 2.547 109 G HA2 0.485 4.445 3.960 -0.000 0.000 0.291 109 G HA3 0.485 4.445 3.960 -0.000 0.000 0.291 109 G C -1.542 173.235 174.900 -0.205 0.000 1.471 109 G CA -0.961 44.001 45.100 -0.231 0.000 0.798 109 G HN 0.682 nan 8.290 nan 0.000 0.504 110 I N 1.201 121.603 120.570 -0.280 0.000 2.648 110 I HA 0.376 4.546 4.170 -0.000 0.000 0.284 110 I C 0.891 176.919 176.117 -0.148 0.000 1.153 110 I CA 0.725 61.893 61.300 -0.220 0.000 1.426 110 I CB 1.294 39.080 38.000 -0.356 0.000 1.381 110 I HN 0.430 nan 8.210 nan 0.000 0.571 111 S N 5.698 121.363 115.700 -0.058 0.000 2.840 111 S HA 0.687 5.157 4.470 -0.000 0.000 0.307 111 S C -0.865 173.741 174.600 0.009 0.000 1.180 111 S CA -0.696 57.487 58.200 -0.028 0.000 0.846 111 S CB 1.192 64.382 63.200 -0.018 0.000 1.233 111 S HN 0.380 nan 8.310 nan 0.000 0.548 112 I N 2.428 123.005 120.570 0.011 0.000 2.406 112 I HA 0.442 4.612 4.170 -0.000 0.000 0.290 112 I C -1.161 174.989 176.117 0.057 0.000 0.999 112 I CA -0.698 60.610 61.300 0.013 0.000 1.124 112 I CB 1.726 39.705 38.000 -0.035 0.000 1.289 112 I HN 0.367 nan 8.210 nan 0.000 0.441 113 L N 8.551 129.825 121.223 0.084 0.000 2.265 113 L HA 0.535 4.875 4.340 -0.000 0.000 0.289 113 L C -1.382 175.615 176.870 0.211 0.000 1.033 113 L CA 0.077 54.995 54.840 0.129 0.000 0.814 113 L CB 0.529 42.665 42.059 0.128 0.000 1.203 113 L HN 0.486 nan 8.230 nan 0.000 0.423 114 Y N 3.373 123.687 120.300 0.024 0.000 2.705 114 Y HA 0.606 5.156 4.550 -0.000 0.000 0.332 114 Y C -0.375 175.544 175.900 0.031 0.000 1.221 114 Y CA -1.208 56.906 58.100 0.023 0.000 1.059 114 Y CB 1.180 39.638 38.460 -0.003 0.000 1.298 114 Y HN 0.550 nan 8.280 nan 0.000 0.459 115 R N 2.056 122.221 120.500 -0.558 0.000 2.679 115 R HA 0.300 4.640 4.340 -0.000 0.000 0.269 115 R C -0.530 175.693 176.300 -0.129 0.000 1.076 115 R CA -0.187 55.708 56.100 -0.342 0.000 1.160 115 R CB 0.312 30.338 30.300 -0.456 0.000 1.054 115 R HN 0.535 nan 8.270 nan 0.000 0.507 116 K N 0.022 120.386 120.400 -0.060 0.000 2.120 116 K HA 0.318 4.638 4.320 -0.000 0.000 0.245 116 K C 0.572 177.170 176.600 -0.002 0.000 1.024 116 K CA 0.316 56.601 56.287 -0.003 0.000 0.906 116 K CB 0.576 33.076 32.500 -0.000 0.000 1.051 116 K HN 0.740 nan 8.250 nan 0.000 0.491 117 G N 0.960 109.774 108.800 0.022 0.000 2.198 117 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 117 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 117 G C -0.044 174.882 174.900 0.043 0.000 1.025 117 G CA 0.745 45.859 45.100 0.024 0.000 0.769 117 G HN 0.684 nan 8.290 nan 0.000 0.507 118 T N -3.205 111.397 114.554 0.079 0.000 2.841 118 T HA 0.676 5.026 4.350 -0.000 0.000 0.283 118 T C -1.239 173.520 174.700 0.098 0.000 1.000 118 T CA -1.393 60.780 62.100 0.122 0.000 0.977 118 T CB 2.631 71.662 68.868 0.271 0.000 0.979 118 T HN -0.117 nan 8.240 nan 0.000 0.446 119 P HA 0.084 nan 4.420 nan 0.000 0.234 119 P C 0.120 177.429 177.300 0.015 0.000 1.162 119 P CA 0.276 63.396 63.100 0.034 0.000 0.759 119 P CB -0.102 31.612 31.700 0.024 0.000 0.813 120 I N 0.507 121.089 120.570 0.020 0.000 2.556 120 I HA -0.002 4.168 4.170 -0.000 0.000 0.284 120 I C 1.074 177.174 176.117 -0.029 0.000 1.114 120 I CA 0.742 62.011 61.300 -0.051 0.000 1.418 120 I CB 0.491 38.393 38.000 -0.163 0.000 1.394 120 I HN -0.101 nan 8.210 nan 0.000 0.552 121 D N 2.530 122.900 120.400 -0.051 0.000 2.510 121 D HA 0.096 4.736 4.640 -0.000 0.000 0.234 121 D C 0.147 176.424 176.300 -0.039 0.000 1.178 121 D CA 0.339 54.322 54.000 -0.029 0.000 0.816 121 D CB 0.853 41.642 40.800 -0.018 0.000 1.143 121 D HN 0.673 nan 8.370 nan 0.000 0.526 122 S N -1.749 113.910 115.700 -0.068 0.000 2.683 122 S HA 0.607 5.077 4.470 -0.000 0.000 0.269 122 S C 0.863 175.407 174.600 -0.094 0.000 1.165 122 S CA -0.171 57.995 58.200 -0.057 0.000 0.840 122 S CB 0.672 63.853 63.200 -0.032 0.000 1.169 122 S HN -0.095 nan 8.310 nan 0.000 0.490 123 A N 0.530 123.325 122.820 -0.041 0.000 1.968 123 A HA 0.037 4.357 4.320 -0.000 0.000 0.217 123 A C 1.600 179.130 177.584 -0.092 0.000 1.169 123 A CA 1.645 53.655 52.037 -0.045 0.000 0.638 123 A CB -1.075 18.030 19.000 0.175 0.000 0.812 123 A HN 0.799 nan 8.150 nan 0.000 0.446 124 D N 0.250 120.617 120.400 -0.056 0.000 2.178 124 D HA -0.120 4.520 4.640 -0.000 0.000 0.202 124 D C 0.775 177.009 176.300 -0.109 0.000 0.974 124 D CA 1.191 55.148 54.000 -0.073 0.000 0.841 124 D CB -0.214 40.554 40.800 -0.054 0.000 0.953 124 D HN 0.357 nan 8.370 nan 0.000 0.478 125 D N 0.044 120.368 120.400 -0.126 0.000 2.312 125 D HA -0.023 4.617 4.640 -0.000 0.000 0.211 125 D C 2.182 178.355 176.300 -0.212 0.000 0.964 125 D CA 0.241 54.157 54.000 -0.140 0.000 0.877 125 D CB 0.164 40.891 40.800 -0.123 0.000 0.924 125 D HN 0.294 nan 8.370 nan 0.000 0.515 126 L N 0.086 121.117 121.223 -0.321 0.000 2.200 126 L HA 0.130 4.470 4.340 -0.000 0.000 0.200 126 L C 2.485 179.058 176.870 -0.494 0.000 1.072 126 L CA 0.554 55.075 54.840 -0.532 0.000 0.787 126 L CB -0.369 41.133 42.059 -0.928 0.000 0.957 126 L HN -0.087 nan 8.230 nan 0.000 0.459 127 A N 1.707 124.302 122.820 -0.375 0.000 1.917 127 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 127 A C 2.247 179.785 177.584 -0.077 0.000 1.182 127 A CA 2.289 54.231 52.037 -0.158 0.000 0.633 127 A CB -0.506 18.465 19.000 -0.048 0.000 0.819 127 A HN 0.538 nan 8.150 nan 0.000 0.448 128 K N -0.410 119.939 120.400 -0.085 0.000 2.366 128 K HA -0.036 4.284 4.320 -0.000 0.000 0.198 128 K C 0.689 177.263 176.600 -0.043 0.000 1.044 128 K CA 0.793 57.052 56.287 -0.047 0.000 0.973 128 K CB -0.153 32.322 32.500 -0.043 0.000 0.767 128 K HN 0.664 nan 8.250 nan 0.000 0.475 129 Q N -0.373 119.384 119.800 -0.072 0.000 2.333 129 Q HA 0.288 4.628 4.340 -0.000 0.000 0.266 129 Q C 0.369 176.331 176.000 -0.063 0.000 1.053 129 Q CA -0.672 55.103 55.803 -0.048 0.000 0.890 129 Q CB 1.692 30.401 28.738 -0.048 0.000 1.337 129 Q HN -0.053 nan 8.270 nan 0.000 0.474 130 T N -1.800 112.754 114.554 -0.000 0.000 3.130 130 T HA 0.200 4.550 4.350 -0.000 0.000 0.288 130 T C 0.471 175.249 174.700 0.130 0.000 0.936 130 T CA -0.178 61.959 62.100 0.062 0.000 0.897 130 T CB 0.109 69.091 68.868 0.190 0.000 1.178 130 T HN 0.483 nan 8.240 nan 0.000 0.543 131 K N 1.185 121.635 120.400 0.084 0.000 2.147 131 K HA 0.174 4.494 4.320 -0.000 0.000 0.205 131 K C 0.667 177.343 176.600 0.127 0.000 1.049 131 K CA 0.793 57.137 56.287 0.096 0.000 0.936 131 K CB -0.050 32.492 32.500 0.070 0.000 0.722 131 K HN 0.481 nan 8.250 nan 0.000 0.446 132 I N 2.165 122.806 120.570 0.119 0.000 2.328 132 I HA 0.097 4.267 4.170 -0.000 0.000 0.287 132 I C 0.498 176.745 176.117 0.217 0.000 1.012 132 I CA -0.433 60.962 61.300 0.159 0.000 1.195 132 I CB 1.301 39.346 38.000 0.076 0.000 1.350 132 I HN -0.016 nan 8.210 nan 0.000 0.464 133 E N 5.639 126.014 120.200 0.293 0.000 2.409 133 E HA 0.254 4.604 4.350 -0.000 0.000 0.257 133 E C -1.468 175.262 176.600 0.217 0.000 1.150 133 E CA 0.103 56.712 56.400 0.350 0.000 0.942 133 E CB 1.093 31.044 29.700 0.419 0.000 0.979 133 E HN 0.500 nan 8.360 nan 0.000 0.447 134 Y N -2.287 118.082 120.300 0.114 0.000 2.565 134 Y HA 0.639 5.189 4.550 -0.000 0.000 0.330 134 Y C -0.353 175.532 175.900 -0.025 0.000 1.150 134 Y CA -0.753 57.178 58.100 -0.283 0.000 1.055 134 Y CB 1.085 39.374 38.460 -0.284 0.000 1.337 134 Y HN 0.585 nan 8.280 nan 0.000 0.457 135 G N 0.405 109.209 108.800 0.007 0.000 2.578 135 G HA2 0.845 4.805 3.960 -0.000 0.000 0.302 135 G HA3 0.845 4.805 3.960 -0.000 0.000 0.302 135 G C -1.876 173.103 174.900 0.132 0.000 1.243 135 G CA -0.388 44.792 45.100 0.134 0.000 0.843 135 G HN 1.506 nan 8.290 nan 0.000 0.486 136 A N -1.468 121.460 122.820 0.179 0.000 2.602 136 A HA 0.755 5.075 4.320 -0.000 0.000 0.290 136 A C -0.765 176.925 177.584 0.177 0.000 1.114 136 A CA -0.410 51.728 52.037 0.168 0.000 0.683 136 A CB 1.068 20.154 19.000 0.144 0.000 1.281 136 A HN 1.552 nan 8.150 nan 0.000 0.416 137 V N 1.904 121.909 119.914 0.152 0.000 2.599 137 V HA 0.104 4.224 4.120 -0.000 0.000 0.300 137 V C 1.190 177.358 176.094 0.123 0.000 1.034 137 V CA 0.205 62.580 62.300 0.125 0.000 1.115 137 V CB 0.355 32.241 31.823 0.106 0.000 0.934 137 V HN 0.845 nan 8.190 nan 0.000 0.485 138 R N 4.667 125.233 120.500 0.111 0.000 2.484 138 R HA 0.013 4.353 4.340 -0.000 0.000 0.293 138 R C 0.322 176.682 176.300 0.100 0.000 1.023 138 R CA 0.299 56.468 56.100 0.115 0.000 1.037 138 R CB -0.085 30.269 30.300 0.091 0.000 0.951 138 R HN 0.929 nan 8.270 nan 0.000 0.418 139 D N 1.045 121.510 120.400 0.109 0.000 3.028 139 D HA -0.144 4.496 4.640 -0.000 0.000 0.207 139 D C 0.251 176.591 176.300 0.065 0.000 1.100 139 D CA 1.562 55.610 54.000 0.079 0.000 0.995 139 D CB -1.339 39.501 40.800 0.068 0.000 1.108 139 D HN 0.766 nan 8.370 nan 0.000 0.421 140 G N -0.011 108.834 108.800 0.076 0.000 2.580 140 G HA2 0.390 4.350 3.960 -0.000 0.000 0.278 140 G HA3 0.390 4.350 3.960 -0.000 0.000 0.278 140 G C 1.247 176.180 174.900 0.056 0.000 1.212 140 G CA 0.390 45.528 45.100 0.063 0.000 0.939 140 G HN 0.171 nan 8.290 nan 0.000 0.513 141 S N -0.776 114.946 115.700 0.036 0.000 2.400 141 S HA -0.177 4.293 4.470 -0.000 0.000 0.232 141 S C 2.064 176.706 174.600 0.070 0.000 1.025 141 S CA 2.192 60.411 58.200 0.031 0.000 0.993 141 S CB -0.642 62.555 63.200 -0.005 0.000 0.808 141 S HN 0.481 nan 8.310 nan 0.000 0.478 142 T N 2.091 116.702 114.554 0.096 0.000 2.812 142 T HA 0.080 4.430 4.350 -0.000 0.000 0.264 142 T C 1.723 176.607 174.700 0.306 0.000 1.042 142 T CA 1.350 63.558 62.100 0.180 0.000 1.140 142 T CB -0.389 68.578 68.868 0.165 0.000 0.870 142 T HN 0.410 nan 8.240 nan 0.000 0.445 143 M N 1.082 120.802 119.600 0.200 0.000 2.080 143 M HA -0.181 4.299 4.480 -0.000 0.000 0.260 143 M C 2.212 178.490 176.300 -0.037 0.000 1.068 143 M CA 1.718 57.109 55.300 0.153 0.000 1.109 143 M CB -0.606 32.080 32.600 0.142 0.000 1.342 143 M HN 0.216 nan 8.290 nan 0.000 0.405 144 T N 0.623 115.160 114.554 -0.029 0.000 2.720 144 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 144 T C 1.322 175.941 174.700 -0.135 0.000 1.037 144 T CA 1.752 63.781 62.100 -0.117 0.000 1.144 144 T CB -0.673 68.172 68.868 -0.040 0.000 0.864 144 T HN 0.527 nan 8.240 nan 0.000 0.444 145 F N 1.360 121.220 119.950 -0.150 0.000 2.065 145 F HA -0.134 4.394 4.527 0.000 0.000 0.298 145 F C 1.779 177.395 175.800 -0.308 0.000 1.112 145 F CA 1.268 59.132 58.000 -0.226 0.000 1.212 145 F CB -0.658 38.180 39.000 -0.270 0.000 0.975 145 F HN 0.098 nan 8.300 nan 0.000 0.476 146 F N 0.913 120.711 119.950 -0.254 0.000 2.134 146 F HA -0.178 4.348 4.527 -0.000 0.000 0.299 146 F C 2.581 177.949 175.800 -0.721 0.000 1.097 146 F CA 1.875 59.667 58.000 -0.346 0.000 1.264 146 F CB -0.724 38.297 39.000 0.035 0.000 1.001 146 F HN -0.074 nan 8.300 nan 0.000 0.479 147 K N 1.136 120.951 120.400 -0.974 0.000 2.147 147 K HA -0.157 4.162 4.320 -0.000 0.000 0.205 147 K C 1.576 177.819 176.600 -0.595 0.000 1.049 147 K CA 1.425 56.898 56.287 -1.356 0.000 0.936 147 K CB -0.170 31.606 32.500 -1.207 0.000 0.722 147 K HN 0.261 nan 8.250 nan 0.000 0.446 148 K N 0.598 120.723 120.400 -0.459 0.000 2.400 148 K HA 0.049 4.368 4.320 -0.000 0.000 0.194 148 K C 0.735 177.137 176.600 -0.330 0.000 1.033 148 K CA -0.188 55.910 56.287 -0.315 0.000 1.021 148 K CB 0.367 32.716 32.500 -0.252 0.000 0.808 148 K HN -0.046 nan 8.250 nan 0.000 0.505 149 S N 1.020 116.440 115.700 -0.467 0.000 2.572 149 S HA 0.075 4.545 4.470 -0.000 0.000 0.279 149 S C 0.602 175.092 174.600 -0.184 0.000 1.341 149 S CA 0.020 57.959 58.200 -0.434 0.000 1.043 149 S CB 0.659 63.486 63.200 -0.622 0.000 0.887 149 S HN 0.138 nan 8.310 nan 0.000 0.516 150 K N 2.909 123.230 120.400 -0.132 0.000 2.374 150 K HA 0.313 4.633 4.320 -0.000 0.000 0.202 150 K C -0.370 176.198 176.600 -0.053 0.000 1.040 150 K CA -0.017 56.230 56.287 -0.067 0.000 1.085 150 K CB 0.293 32.756 32.500 -0.061 0.000 0.873 150 K HN 0.595 nan 8.250 nan 0.000 0.539 151 I N 2.741 123.274 120.570 -0.062 0.000 2.483 151 I HA -0.107 4.063 4.170 -0.000 0.000 0.291 151 I C 1.685 177.730 176.117 -0.120 0.000 1.112 151 I CA -0.138 61.098 61.300 -0.107 0.000 1.350 151 I CB 0.950 38.856 38.000 -0.157 0.000 1.419 151 I HN 0.195 nan 8.210 nan 0.000 0.523 152 S N 3.278 118.923 115.700 -0.091 0.000 2.393 152 S HA -0.354 4.116 4.470 -0.000 0.000 0.234 152 S C 2.058 176.635 174.600 -0.040 0.000 1.064 152 S CA 2.325 60.498 58.200 -0.045 0.000 1.088 152 S CB -0.738 62.437 63.200 -0.041 0.000 0.939 152 S HN 0.784 nan 8.310 nan 0.000 0.448 153 T N 0.167 114.631 114.554 -0.150 0.000 2.803 153 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 153 T C 1.468 176.194 174.700 0.044 0.000 1.052 153 T CA 1.446 63.469 62.100 -0.128 0.000 1.136 153 T CB -0.667 68.048 68.868 -0.255 0.000 0.864 153 T HN 0.738 nan 8.240 nan 0.000 0.467 154 Y N 0.480 120.866 120.300 0.143 0.000 2.519 154 Y HA 0.245 4.795 4.550 -0.000 0.000 0.287 154 Y C 2.620 178.713 175.900 0.322 0.000 1.128 154 Y CA 0.179 58.438 58.100 0.264 0.000 1.282 154 Y CB 0.081 38.542 38.460 0.001 0.000 1.027 154 Y HN 0.327 nan 8.280 nan 0.000 0.551 155 E N 0.859 121.239 120.200 0.299 0.000 2.107 155 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 155 E C 1.934 178.718 176.600 0.307 0.000 0.982 155 E CA 0.668 57.240 56.400 0.287 0.000 0.809 155 E CB 0.047 29.840 29.700 0.156 0.000 0.756 155 E HN 0.342 nan 8.360 nan 0.000 0.459 156 K N 0.719 121.267 120.400 0.246 0.000 2.057 156 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 156 K C 2.111 178.901 176.600 0.317 0.000 1.050 156 K CA 1.098 57.517 56.287 0.220 0.000 0.935 156 K CB 0.069 32.657 32.500 0.148 0.000 0.715 156 K HN 0.035 nan 8.250 nan 0.000 0.439 157 M N -0.455 119.398 119.600 0.422 0.000 2.159 157 M HA -0.189 4.291 4.480 -0.000 0.000 0.263 157 M C 2.056 178.660 176.300 0.506 0.000 1.063 157 M CA 1.455 57.076 55.300 0.535 0.000 1.110 157 M CB -0.408 32.538 32.600 0.575 0.000 1.374 157 M HN 0.423 nan 8.290 nan 0.000 0.411 158 W N 1.244 122.740 121.300 0.327 0.000 2.379 158 W HA -0.167 4.493 4.660 -0.000 0.000 0.307 158 W C 2.241 178.848 176.519 0.148 0.000 1.200 158 W CA 1.373 58.853 57.345 0.226 0.000 1.297 158 W CB -0.103 29.508 29.460 0.251 0.000 1.140 158 W HN 0.212 nan 8.180 nan 0.000 0.507 159 A N 0.415 123.243 122.820 0.013 0.000 1.940 159 A HA -0.277 4.042 4.320 -0.000 0.000 0.219 159 A C 1.817 179.303 177.584 -0.163 0.000 1.176 159 A CA 1.716 53.654 52.037 -0.164 0.000 0.631 159 A CB -1.547 17.459 19.000 0.009 0.000 0.814 159 A HN 0.502 nan 8.150 nan 0.000 0.446 160 F N -0.085 119.775 119.950 -0.150 0.000 2.234 160 F HA -0.088 4.439 4.527 -0.000 0.000 0.299 160 F C 2.181 177.792 175.800 -0.315 0.000 1.087 160 F CA 1.821 59.697 58.000 -0.206 0.000 1.340 160 F CB -0.147 38.747 39.000 -0.177 0.000 1.031 160 F HN 0.150 nan 8.300 nan 0.000 0.500 161 M N -0.411 119.064 119.600 -0.208 0.000 2.193 161 M HA -0.115 4.365 4.480 -0.000 0.000 0.265 161 M C 2.388 178.398 176.300 -0.483 0.000 1.071 161 M CA 1.622 56.749 55.300 -0.289 0.000 1.140 161 M CB -0.441 32.134 32.600 -0.041 0.000 1.369 161 M HN 0.256 nan 8.290 nan 0.000 0.423 162 S N -0.179 115.035 115.700 -0.811 0.000 2.436 162 S HA -0.069 4.401 4.470 -0.000 0.000 0.228 162 S C 1.950 176.265 174.600 -0.476 0.000 1.014 162 S CA 1.102 58.804 58.200 -0.830 0.000 0.950 162 S CB -0.649 61.741 63.200 -1.350 0.000 0.784 162 S HN 0.524 nan 8.310 nan 0.000 0.504 163 S N 1.589 117.028 115.700 -0.435 0.000 2.414 163 S HA 0.129 4.599 4.470 -0.000 0.000 0.227 163 S C 1.728 176.133 174.600 -0.324 0.000 1.022 163 S CA 0.439 58.448 58.200 -0.317 0.000 0.958 163 S CB -0.383 62.652 63.200 -0.274 0.000 0.797 163 S HN 0.432 nan 8.310 nan 0.000 0.493 164 R N 1.476 121.713 120.500 -0.438 0.000 2.426 164 R HA 0.281 4.621 4.340 -0.000 0.000 0.263 164 R C 2.059 178.179 176.300 -0.301 0.000 0.961 164 R CA 0.048 55.894 56.100 -0.424 0.000 1.086 164 R CB -0.574 29.298 30.300 -0.713 0.000 1.186 164 R HN 0.509 nan 8.270 nan 0.000 0.537 165 Q N 1.168 120.809 119.800 -0.265 0.000 2.197 165 Q HA -0.321 4.019 4.340 -0.000 0.000 0.211 165 Q C 1.036 176.969 176.000 -0.112 0.000 0.993 165 Q CA 2.294 57.991 55.803 -0.177 0.000 0.883 165 Q CB 0.054 28.695 28.738 -0.162 0.000 0.916 165 Q HN 0.637 nan 8.270 nan 0.000 0.418 166 Q N 0.122 119.852 119.800 -0.117 0.000 2.077 166 Q HA -0.144 4.196 4.340 -0.000 0.000 0.206 166 Q C 1.889 177.842 176.000 -0.077 0.000 0.989 166 Q CA 2.484 58.236 55.803 -0.085 0.000 0.853 166 Q CB -0.710 27.976 28.738 -0.087 0.000 0.907 166 Q HN 0.512 nan 8.270 nan 0.000 0.418 167 S N -0.782 114.861 115.700 -0.094 0.000 2.539 167 S HA 0.457 4.927 4.470 -0.000 0.000 0.226 167 S C 2.090 176.652 174.600 -0.063 0.000 1.054 167 S CA 0.231 58.380 58.200 -0.084 0.000 0.910 167 S CB 0.111 63.262 63.200 -0.082 0.000 0.818 167 S HN 0.470 nan 8.310 nan 0.000 0.490 168 A N 1.952 124.745 122.820 -0.044 0.000 1.930 168 A HA 0.372 4.692 4.320 -0.000 0.000 0.217 168 A C 1.024 178.691 177.584 0.138 0.000 1.175 168 A CA 0.537 52.624 52.037 0.084 0.000 0.627 168 A CB -0.619 18.346 19.000 -0.059 0.000 0.815 168 A HN 0.553 nan 8.150 nan 0.000 0.443 169 L N 1.709 122.964 121.223 0.053 0.000 2.260 169 L HA 0.371 4.710 4.340 -0.000 0.000 0.289 169 L C 0.177 177.080 176.870 0.055 0.000 1.057 169 L CA -0.841 54.052 54.840 0.089 0.000 0.811 169 L CB 1.149 43.260 42.059 0.086 0.000 1.184 169 L HN 0.284 nan 8.230 nan 0.000 0.429 170 V N 1.029 120.988 119.914 0.074 0.000 3.369 170 V HA 0.350 4.470 4.120 -0.000 0.000 0.309 170 V C 0.963 177.085 176.094 0.047 0.000 1.069 170 V CA -0.608 61.711 62.300 0.032 0.000 1.042 170 V CB 1.619 33.455 31.823 0.022 0.000 1.192 170 V HN 0.791 nan 8.190 nan 0.000 0.447 171 K N 0.730 121.149 120.400 0.031 0.000 2.186 171 K HA 0.089 4.408 4.320 -0.000 0.000 0.202 171 K C 0.336 176.966 176.600 0.050 0.000 1.052 171 K CA 1.217 57.526 56.287 0.037 0.000 0.965 171 K CB 0.074 32.588 32.500 0.024 0.000 0.746 171 K HN 1.061 nan 8.250 nan 0.000 0.457 172 N N -3.063 115.669 118.700 0.054 0.000 3.020 172 N HA 0.098 4.838 4.740 -0.000 0.000 0.248 172 N C -0.192 175.364 175.510 0.076 0.000 1.480 172 N CA -0.644 52.445 53.050 0.065 0.000 0.874 172 N CB 0.992 39.513 38.487 0.058 0.000 1.433 172 N HN -0.295 nan 8.380 nan 0.000 0.530 173 S N -0.608 115.142 115.700 0.084 0.000 2.382 173 S HA -0.118 4.352 4.470 -0.000 0.000 0.228 173 S C 0.442 175.097 174.600 0.092 0.000 1.027 173 S CA 1.512 59.771 58.200 0.098 0.000 0.991 173 S CB -0.608 62.653 63.200 0.102 0.000 0.823 173 S HN 0.660 nan 8.310 nan 0.000 0.469 174 D N 1.456 121.902 120.400 0.075 0.000 2.092 174 D HA -0.158 4.481 4.640 -0.000 0.000 0.193 174 D C 1.884 178.217 176.300 0.054 0.000 0.994 174 D CA 1.341 55.380 54.000 0.065 0.000 0.828 174 D CB -0.480 40.353 40.800 0.054 0.000 0.963 174 D HN 0.548 nan 8.370 nan 0.000 0.450 175 E N 0.399 120.624 120.200 0.043 0.000 2.058 175 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 175 E C 2.272 178.883 176.600 0.018 0.000 0.997 175 E CA 1.537 57.949 56.400 0.020 0.000 0.801 175 E CB -0.463 29.241 29.700 0.007 0.000 0.746 175 E HN 0.275 nan 8.360 nan 0.000 0.450 176 G N 1.121 109.956 108.800 0.060 0.000 2.440 176 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.218 176 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.218 176 G C 1.607 176.602 174.900 0.160 0.000 1.154 176 G CA 1.131 46.304 45.100 0.123 0.000 0.767 176 G HN 0.301 nan 8.290 nan 0.000 0.552 177 I N -0.004 120.643 120.570 0.128 0.000 2.226 177 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 177 I C 2.826 178.997 176.117 0.090 0.000 1.100 177 I CA 1.375 62.748 61.300 0.121 0.000 1.374 177 I CB -0.208 37.853 38.000 0.101 0.000 1.057 177 I HN 0.180 nan 8.210 nan 0.000 0.413 178 Q N 0.912 120.746 119.800 0.057 0.000 2.135 178 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 178 Q C 2.305 178.316 176.000 0.019 0.000 0.981 178 Q CA 1.593 57.414 55.803 0.030 0.000 0.856 178 Q CB -0.052 28.694 28.738 0.013 0.000 0.902 178 Q HN 0.211 nan 8.270 nan 0.000 0.425 179 R N -0.679 119.817 120.500 -0.007 0.000 2.096 179 R HA -0.062 4.278 4.340 -0.000 0.000 0.235 179 R C 2.181 178.533 176.300 0.087 0.000 1.127 179 R CA 1.309 57.363 56.100 -0.076 0.000 0.968 179 R CB -0.723 29.346 30.300 -0.384 0.000 0.861 179 R HN 0.249 nan 8.270 nan 0.000 0.440 180 V N 1.431 121.476 119.914 0.218 0.000 2.427 180 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 180 V C 2.420 178.578 176.094 0.106 0.000 1.051 180 V CA 1.438 63.894 62.300 0.261 0.000 1.048 180 V CB -0.425 31.542 31.823 0.239 0.000 0.666 180 V HN 0.200 nan 8.190 nan 0.000 0.456 181 L N 0.457 121.721 121.223 0.068 0.000 2.156 181 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 181 L C 2.533 179.414 176.870 0.018 0.000 1.095 181 L CA 1.894 56.750 54.840 0.026 0.000 0.770 181 L CB -0.682 41.392 42.059 0.024 0.000 0.914 181 L HN 0.566 nan 8.230 nan 0.000 0.439 182 T N -5.263 109.307 114.554 0.025 0.000 3.044 182 T HA 0.095 4.445 4.350 -0.000 0.000 0.250 182 T C 0.784 175.499 174.700 0.025 0.000 1.081 182 T CA 0.417 62.526 62.100 0.016 0.000 1.040 182 T CB -0.093 68.778 68.868 0.005 0.000 0.962 182 T HN 0.356 nan 8.240 nan 0.000 0.506 183 T N -1.288 113.296 114.554 0.051 0.000 2.716 183 T HA 0.475 4.825 4.350 -0.000 0.000 0.286 183 T C -1.513 173.264 174.700 0.129 0.000 1.052 183 T CA -0.712 61.435 62.100 0.078 0.000 1.024 183 T CB 1.541 70.453 68.868 0.074 0.000 1.349 183 T HN -0.120 nan 8.240 nan 0.000 0.525 184 D N 0.717 121.217 120.400 0.166 0.000 2.563 184 D HA 0.314 4.954 4.640 -0.000 0.000 0.222 184 D C -1.383 175.141 176.300 0.373 0.000 1.145 184 D CA -0.176 53.961 54.000 0.229 0.000 1.001 184 D CB -0.854 40.060 40.800 0.190 0.000 1.049 184 D HN 0.515 nan 8.370 nan 0.000 0.515 185 Y N 1.119 121.580 120.300 0.269 0.000 2.553 185 Y HA 0.616 5.166 4.550 -0.000 0.000 0.347 185 Y C -1.587 174.553 175.900 0.400 0.000 1.019 185 Y CA -1.094 57.174 58.100 0.280 0.000 1.032 185 Y CB 1.805 40.367 38.460 0.170 0.000 1.284 185 Y HN 0.206 nan 8.280 nan 0.000 0.466 186 A N 4.934 127.498 122.820 -0.428 0.000 2.356 186 A HA 0.659 4.979 4.320 -0.000 0.000 0.310 186 A C -2.339 174.912 177.584 -0.555 0.000 1.075 186 A CA -0.637 51.255 52.037 -0.240 0.000 0.746 186 A CB 1.197 20.052 19.000 -0.242 0.000 1.221 186 A HN 0.718 nan 8.150 nan 0.000 0.443 187 L N 3.524 124.665 121.223 -0.137 0.000 2.282 187 L HA 0.522 4.862 4.340 -0.000 0.000 0.288 187 L C -1.031 175.860 176.870 0.035 0.000 1.033 187 L CA -0.490 54.357 54.840 0.012 0.000 0.807 187 L CB 1.060 43.250 42.059 0.219 0.000 1.209 187 L HN 0.545 nan 8.230 nan 0.000 0.423 188 L N 6.754 128.000 121.223 0.038 0.000 2.281 188 L HA 0.513 4.853 4.340 -0.000 0.000 0.285 188 L C -0.058 176.871 176.870 0.098 0.000 1.074 188 L CA 0.293 55.171 54.840 0.064 0.000 0.817 188 L CB 0.707 42.800 42.059 0.058 0.000 1.168 188 L HN 0.869 nan 8.230 nan 0.000 0.434 189 M N 1.632 121.281 119.600 0.082 0.000 2.833 189 M HA 0.306 4.786 4.480 -0.000 0.000 0.270 189 M C -0.983 175.344 176.300 0.044 0.000 1.209 189 M CA -0.666 54.680 55.300 0.077 0.000 0.826 189 M CB 2.310 34.970 32.600 0.101 0.000 1.657 189 M HN 0.516 nan 8.290 nan 0.000 0.492 190 E N 1.014 121.237 120.200 0.038 0.000 2.529 190 E HA -0.001 4.349 4.350 -0.000 0.000 0.259 190 E C 0.859 177.485 176.600 0.044 0.000 0.966 190 E CA 0.569 56.976 56.400 0.012 0.000 0.937 190 E CB 0.607 30.326 29.700 0.032 0.000 0.923 190 E HN 0.721 nan 8.360 nan 0.000 0.468 191 S N 2.181 117.878 115.700 -0.004 0.000 2.387 191 S HA -0.280 4.190 4.470 -0.000 0.000 0.230 191 S C 1.968 176.623 174.600 0.093 0.000 1.035 191 S CA 1.925 60.136 58.200 0.019 0.000 1.014 191 S CB -0.832 62.343 63.200 -0.042 0.000 0.836 191 S HN 0.727 nan 8.310 nan 0.000 0.466 192 T N 0.413 115.035 114.554 0.113 0.000 2.684 192 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 192 T C 2.026 177.025 174.700 0.500 0.000 1.036 192 T CA 1.736 64.009 62.100 0.289 0.000 1.148 192 T CB -1.184 67.904 68.868 0.366 0.000 0.863 192 T HN 0.427 nan 8.240 nan 0.000 0.436 193 S N 1.439 117.346 115.700 0.345 0.000 2.382 193 S HA 0.075 4.545 4.470 -0.000 0.000 0.228 193 S C 2.028 176.801 174.600 0.289 0.000 1.027 193 S CA 1.122 59.500 58.200 0.296 0.000 0.991 193 S CB -0.539 62.782 63.200 0.202 0.000 0.823 193 S HN 0.482 nan 8.310 nan 0.000 0.469 194 I N 1.532 122.238 120.570 0.227 0.000 2.179 194 I HA -0.202 3.968 4.170 -0.000 0.000 0.242 194 I C 2.470 178.716 176.117 0.216 0.000 1.088 194 I CA 1.276 62.687 61.300 0.185 0.000 1.357 194 I CB -0.423 37.654 38.000 0.127 0.000 1.051 194 I HN 0.316 nan 8.210 nan 0.000 0.409 195 E N -0.030 120.332 120.200 0.271 0.000 2.118 195 E HA -0.289 4.061 4.350 -0.000 0.000 0.195 195 E C 2.082 178.927 176.600 0.407 0.000 0.992 195 E CA 1.537 58.123 56.400 0.310 0.000 0.804 195 E CB -0.264 29.611 29.700 0.292 0.000 0.741 195 E HN 0.475 nan 8.360 nan 0.000 0.458 196 Y N 0.884 121.385 120.300 0.335 0.000 2.181 196 Y HA -0.234 4.316 4.550 -0.000 0.000 0.288 196 Y C 2.074 177.987 175.900 0.021 0.000 1.146 196 Y CA 1.170 59.286 58.100 0.026 0.000 1.164 196 Y CB -0.027 38.294 38.460 -0.231 0.000 0.982 196 Y HN -0.157 nan 8.280 nan 0.000 0.515 197 V N -0.590 119.404 119.914 0.134 0.000 2.407 197 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 197 V C 2.477 178.579 176.094 0.013 0.000 1.041 197 V CA 2.113 64.442 62.300 0.049 0.000 1.040 197 V CB -1.292 30.600 31.823 0.115 0.000 0.671 197 V HN 0.622 nan 8.190 nan 0.000 0.455 198 T N -2.353 112.235 114.554 0.057 0.000 2.881 198 T HA -0.227 4.123 4.350 -0.000 0.000 0.270 198 T C 1.785 176.493 174.700 0.014 0.000 1.068 198 T CA 1.057 63.183 62.100 0.043 0.000 1.131 198 T CB -0.279 68.629 68.868 0.066 0.000 0.871 198 T HN 0.352 nan 8.240 nan 0.000 0.479 199 Q N 0.858 120.656 119.800 -0.003 0.000 2.297 199 Q HA 0.117 4.456 4.340 -0.000 0.000 0.204 199 Q C 2.148 178.098 176.000 -0.082 0.000 0.962 199 Q CA 1.007 56.790 55.803 -0.033 0.000 0.879 199 Q CB -0.073 28.644 28.738 -0.034 0.000 0.947 199 Q HN 0.619 nan 8.270 nan 0.000 0.462 200 R N -0.259 120.170 120.500 -0.117 0.000 2.365 200 R HA 0.115 4.455 4.340 -0.000 0.000 0.223 200 R C -0.281 175.985 176.300 -0.057 0.000 0.899 200 R CA 0.060 56.090 56.100 -0.116 0.000 1.059 200 R CB 0.543 30.728 30.300 -0.192 0.000 1.086 200 R HN 0.055 nan 8.270 nan 0.000 0.522 201 N N -0.753 117.927 118.700 -0.033 0.000 2.576 201 N HA 0.130 4.870 4.740 -0.000 0.000 0.269 201 N C -0.638 174.868 175.510 -0.007 0.000 1.058 201 N CA -0.387 52.655 53.050 -0.013 0.000 0.860 201 N CB 1.544 40.031 38.487 0.000 0.000 1.249 201 N HN -0.026 nan 8.380 nan 0.000 0.525 202 C N 0.435 119.730 119.300 -0.009 0.000 2.511 202 C HA 0.081 4.541 4.460 -0.000 0.000 0.277 202 C C 1.536 176.523 174.990 -0.005 0.000 1.451 202 C CA 0.035 59.050 59.018 -0.004 0.000 1.735 202 C CB -1.082 26.655 27.740 -0.006 0.000 1.704 202 C HN 0.666 nan 8.230 nan 0.000 0.571 203 N N 0.155 118.850 118.700 -0.008 0.000 2.325 203 N HA 0.160 4.900 4.740 -0.000 0.000 0.182 203 N C -0.132 175.365 175.510 -0.022 0.000 1.088 203 N CA 0.426 53.466 53.050 -0.017 0.000 0.879 203 N CB 0.355 38.830 38.487 -0.021 0.000 0.983 203 N HN 0.316 nan 8.380 nan 0.000 0.471 204 L N -0.256 120.964 121.223 -0.005 0.000 2.334 204 L HA 0.501 4.841 4.340 -0.000 0.000 0.272 204 L C 0.436 177.323 176.870 0.028 0.000 1.020 204 L CA -0.214 54.631 54.840 0.008 0.000 0.812 204 L CB 1.894 43.970 42.059 0.028 0.000 1.264 204 L HN -0.233 nan 8.230 nan 0.000 0.439 205 T N 0.862 115.444 114.554 0.047 0.000 2.843 205 T HA 0.358 4.708 4.350 -0.000 0.000 0.302 205 T C -1.302 173.448 174.700 0.082 0.000 1.232 205 T CA -0.542 61.594 62.100 0.060 0.000 1.009 205 T CB 1.481 70.381 68.868 0.053 0.000 1.254 205 T HN 0.613 nan 8.240 nan 0.000 0.504 206 Q N 2.812 122.654 119.800 0.070 0.000 2.267 206 Q HA 0.488 4.828 4.340 -0.000 0.000 0.255 206 Q C -0.944 175.090 176.000 0.057 0.000 0.923 206 Q CA -0.651 55.191 55.803 0.066 0.000 0.925 206 Q CB 0.538 29.307 28.738 0.053 0.000 1.195 206 Q HN 0.471 nan 8.270 nan 0.000 0.417 207 I N 4.155 124.755 120.570 0.050 0.000 2.339 207 I HA 0.471 4.640 4.170 -0.000 0.000 0.290 207 I C 0.871 176.988 176.117 0.001 0.000 0.994 207 I CA 0.667 61.983 61.300 0.027 0.000 1.191 207 I CB 0.189 38.194 38.000 0.010 0.000 1.343 207 I HN 0.975 nan 8.210 nan 0.000 0.458 208 G N 5.036 113.836 108.800 -0.001 0.000 2.693 208 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.226 208 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.226 208 G C 0.089 174.985 174.900 -0.006 0.000 1.354 208 G CA -0.289 44.807 45.100 -0.007 0.000 0.873 208 G HN 0.969 nan 8.290 nan 0.000 0.562 209 G N -1.490 107.304 108.800 -0.010 0.000 2.782 209 G HA2 0.669 4.629 3.960 -0.000 0.000 0.201 209 G HA3 0.669 4.629 3.960 -0.000 0.000 0.201 209 G C 0.085 174.963 174.900 -0.035 0.000 1.374 209 G CA -0.692 44.397 45.100 -0.020 0.000 1.039 209 G HN 0.986 nan 8.290 nan 0.000 0.576 210 L N 0.553 121.744 121.223 -0.054 0.000 2.305 210 L HA 0.337 4.677 4.340 -0.000 0.000 0.281 210 L C 1.093 177.899 176.870 -0.107 0.000 1.085 210 L CA -0.351 54.433 54.840 -0.094 0.000 0.813 210 L CB 1.762 43.755 42.059 -0.111 0.000 1.157 210 L HN 0.415 nan 8.230 nan 0.000 0.436 211 I N 0.961 121.417 120.570 -0.191 0.000 2.584 211 I HA -0.085 4.084 4.170 -0.000 0.000 0.255 211 I C 0.629 176.515 176.117 -0.385 0.000 1.145 211 I CA 0.797 61.932 61.300 -0.275 0.000 1.462 211 I CB 0.144 37.864 38.000 -0.467 0.000 1.102 211 I HN 0.791 nan 8.210 nan 0.000 0.433 212 D N -1.416 118.710 120.400 -0.457 0.000 2.798 212 D HA 0.327 4.967 4.640 -0.000 0.000 0.308 212 D C -0.769 175.376 176.300 -0.259 0.000 1.187 212 D CA -0.548 53.218 54.000 -0.390 0.000 1.033 212 D CB 1.743 42.147 40.800 -0.660 0.000 1.445 212 D HN -0.205 nan 8.370 nan 0.000 0.550 213 S N -1.196 114.382 115.700 -0.205 0.000 2.572 213 S HA 0.615 5.085 4.470 -0.000 0.000 0.274 213 S C -1.458 173.035 174.600 -0.177 0.000 1.150 213 S CA -0.765 57.329 58.200 -0.178 0.000 0.944 213 S CB 0.531 63.654 63.200 -0.129 0.000 1.071 213 S HN 0.735 nan 8.310 nan 0.000 0.479 214 K N 2.013 122.285 120.400 -0.215 0.000 2.578 214 K HA 0.734 5.054 4.320 -0.000 0.000 0.287 214 K C -0.667 175.751 176.600 -0.304 0.000 1.010 214 K CA -1.141 55.011 56.287 -0.226 0.000 0.889 214 K CB 1.058 33.430 32.500 -0.214 0.000 1.514 214 K HN 0.670 nan 8.250 nan 0.000 0.424 215 G N 0.458 109.071 108.800 -0.311 0.000 2.574 215 G HA2 0.522 4.482 3.960 -0.000 0.000 0.299 215 G HA3 0.522 4.482 3.960 -0.000 0.000 0.299 215 G C -1.717 172.967 174.900 -0.360 0.000 1.298 215 G CA -0.861 44.006 45.100 -0.388 0.000 0.952 215 G HN 0.441 nan 8.290 nan 0.000 0.477 216 Y N 0.111 120.128 120.300 -0.473 0.000 2.313 216 Y HA 0.530 5.080 4.550 -0.000 0.000 0.332 216 Y C 1.056 176.537 175.900 -0.699 0.000 1.071 216 Y CA -0.534 57.224 58.100 -0.571 0.000 1.169 216 Y CB 2.023 40.028 38.460 -0.758 0.000 1.192 216 Y HN 0.673 nan 8.280 nan 0.000 0.487 217 G N 1.504 110.270 108.800 -0.058 0.000 2.658 217 G HA2 0.513 4.473 3.960 -0.000 0.000 0.292 217 G HA3 0.513 4.473 3.960 -0.000 0.000 0.292 217 G C -1.585 173.649 174.900 0.557 0.000 1.320 217 G CA -0.767 44.466 45.100 0.222 0.000 0.933 217 G HN 0.404 nan 8.290 nan 0.000 0.476 218 V N 0.618 120.838 119.914 0.509 0.000 2.488 218 V HA 0.525 4.645 4.120 -0.000 0.000 0.277 218 V C 1.193 177.376 176.094 0.149 0.000 1.046 218 V CA 0.122 62.608 62.300 0.310 0.000 0.986 218 V CB 0.962 32.893 31.823 0.181 0.000 0.989 218 V HN 0.904 nan 8.190 nan 0.000 0.475 219 G N 3.461 112.236 108.800 -0.041 0.000 2.420 219 G HA2 0.632 4.592 3.960 -0.000 0.000 0.284 219 G HA3 0.632 4.592 3.960 -0.000 0.000 0.284 219 G C -0.101 174.626 174.900 -0.289 0.000 1.177 219 G CA 0.098 44.951 45.100 -0.413 0.000 0.841 219 G HN 0.874 nan 8.290 nan 0.000 0.527 220 T N -0.497 113.861 114.554 -0.326 0.000 2.864 220 T HA 0.714 5.064 4.350 -0.000 0.000 0.299 220 T C -3.149 171.415 174.700 -0.226 0.000 1.166 220 T CA -1.797 60.172 62.100 -0.219 0.000 1.007 220 T CB 2.396 71.186 68.868 -0.130 0.000 1.219 220 T HN 0.276 nan 8.240 nan 0.000 0.506 221 P HA 0.281 nan 4.420 nan 0.000 0.270 221 P C 0.035 177.264 177.300 -0.118 0.000 1.223 221 P CA -0.527 62.489 63.100 -0.141 0.000 0.785 221 P CB 0.212 31.817 31.700 -0.158 0.000 0.923 222 I N 1.219 121.736 120.570 -0.088 0.000 2.752 222 I HA 0.000 4.170 4.170 -0.000 0.000 0.289 222 I C 1.652 177.741 176.117 -0.047 0.000 1.197 222 I CA 1.520 62.780 61.300 -0.067 0.000 1.432 222 I CB -0.730 37.239 38.000 -0.053 0.000 1.359 222 I HN 0.757 nan 8.210 nan 0.000 0.571 223 G N 3.934 112.707 108.800 -0.044 0.000 2.176 223 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.253 223 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.253 223 G C 0.486 175.356 174.900 -0.050 0.000 0.979 223 G CA 0.248 45.325 45.100 -0.039 0.000 0.641 223 G HN 0.719 nan 8.290 nan 0.000 0.530 224 S N 1.706 117.373 115.700 -0.055 0.000 2.546 224 S HA 0.410 4.880 4.470 -0.000 0.000 0.290 224 S C 0.045 174.618 174.600 -0.045 0.000 1.290 224 S CA -0.001 58.177 58.200 -0.036 0.000 1.069 224 S CB 1.128 64.322 63.200 -0.009 0.000 0.846 224 S HN 0.273 nan 8.310 nan 0.000 0.495 225 P HA 0.017 nan 4.420 nan 0.000 0.242 225 P C 0.175 177.296 177.300 -0.298 0.000 1.197 225 P CA 0.688 63.657 63.100 -0.218 0.000 0.765 225 P CB -0.115 31.395 31.700 -0.317 0.000 0.936 226 Y N -0.457 119.798 120.300 -0.075 0.000 2.510 226 Y HA 0.155 4.705 4.550 -0.000 0.000 0.273 226 Y C 2.845 178.719 175.900 -0.044 0.000 1.119 226 Y CA 0.037 58.094 58.100 -0.072 0.000 1.286 226 Y CB -0.310 38.060 38.460 -0.150 0.000 1.061 226 Y HN -0.172 nan 8.280 nan 0.000 0.542 227 R N 0.914 121.462 120.500 0.080 0.000 2.070 227 R HA -0.182 4.158 4.340 -0.000 0.000 0.233 227 R C 1.107 177.447 176.300 0.066 0.000 1.137 227 R CA 2.224 58.360 56.100 0.061 0.000 0.945 227 R CB -0.374 29.944 30.300 0.030 0.000 0.845 227 R HN 0.250 nan 8.270 nan 0.000 0.430 228 D N 0.429 120.852 120.400 0.039 0.000 2.144 228 D HA -0.099 4.541 4.640 -0.000 0.000 0.200 228 D C 1.889 178.218 176.300 0.049 0.000 0.978 228 D CA 1.103 55.126 54.000 0.038 0.000 0.833 228 D CB 0.008 40.817 40.800 0.016 0.000 0.961 228 D HN 0.298 nan 8.370 nan 0.000 0.470 229 K N 0.192 120.622 120.400 0.050 0.000 2.057 229 K HA -0.052 4.268 4.320 -0.000 0.000 0.207 229 K C 2.258 178.924 176.600 0.110 0.000 1.049 229 K CA 0.625 56.957 56.287 0.075 0.000 0.931 229 K CB 0.017 32.568 32.500 0.084 0.000 0.714 229 K HN 0.194 nan 8.250 nan 0.000 0.440 230 I N 0.859 121.506 120.570 0.129 0.000 2.315 230 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 230 I C 2.197 178.387 176.117 0.121 0.000 1.117 230 I CA 1.133 62.514 61.300 0.135 0.000 1.404 230 I CB -0.408 37.670 38.000 0.129 0.000 1.071 230 I HN 0.169 nan 8.210 nan 0.000 0.419 231 T N 1.254 115.874 114.554 0.109 0.000 2.665 231 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 231 T C 1.885 176.637 174.700 0.086 0.000 1.035 231 T CA 1.596 63.757 62.100 0.102 0.000 1.151 231 T CB -0.274 68.644 68.868 0.082 0.000 0.862 231 T HN 0.253 nan 8.240 nan 0.000 0.438 232 I N 1.012 121.626 120.570 0.072 0.000 2.394 232 I HA -0.132 4.038 4.170 -0.000 0.000 0.251 232 I C 2.805 178.960 176.117 0.063 0.000 1.136 232 I CA 0.841 62.177 61.300 0.060 0.000 1.425 232 I CB -0.401 37.627 38.000 0.048 0.000 1.079 232 I HN 0.192 nan 8.210 nan 0.000 0.425 233 A N 1.129 123.994 122.820 0.075 0.000 1.898 233 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 233 A C 2.295 179.922 177.584 0.071 0.000 1.181 233 A CA 1.383 53.461 52.037 0.068 0.000 0.620 233 A CB -0.750 18.297 19.000 0.077 0.000 0.819 233 A HN 0.338 nan 8.150 nan 0.000 0.442 234 I N -0.195 120.432 120.570 0.095 0.000 2.163 234 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 234 I C 2.396 178.574 176.117 0.101 0.000 1.085 234 I CA 1.355 62.726 61.300 0.119 0.000 1.347 234 I CB -0.354 37.750 38.000 0.174 0.000 1.044 234 I HN 0.311 nan 8.210 nan 0.000 0.408 235 L N -0.130 121.143 121.223 0.083 0.000 2.042 235 L HA -0.266 4.073 4.340 -0.000 0.000 0.210 235 L C 2.653 179.556 176.870 0.055 0.000 1.076 235 L CA 1.442 56.321 54.840 0.065 0.000 0.749 235 L CB -0.715 41.375 42.059 0.052 0.000 0.893 235 L HN 0.325 nan 8.230 nan 0.000 0.432 236 Q N 0.053 119.884 119.800 0.051 0.000 2.014 236 Q HA -0.240 4.100 4.340 -0.000 0.000 0.207 236 Q C 2.388 178.415 176.000 0.045 0.000 0.993 236 Q CA 1.656 57.484 55.803 0.042 0.000 0.850 236 Q CB -0.339 28.422 28.738 0.037 0.000 0.916 236 Q HN 0.478 nan 8.270 nan 0.000 0.417 237 L N 0.483 121.738 121.223 0.053 0.000 2.042 237 L HA -0.280 4.060 4.340 -0.000 0.000 0.210 237 L C 2.739 179.653 176.870 0.074 0.000 1.076 237 L CA 1.474 56.348 54.840 0.057 0.000 0.749 237 L CB -0.518 41.575 42.059 0.056 0.000 0.893 237 L HN 0.388 nan 8.230 nan 0.000 0.432 238 Q N 0.440 120.290 119.800 0.083 0.000 2.030 238 Q HA -0.257 4.083 4.340 -0.000 0.000 0.204 238 Q C 2.014 178.050 176.000 0.061 0.000 0.986 238 Q CA 2.017 57.871 55.803 0.085 0.000 0.843 238 Q CB 0.014 28.800 28.738 0.081 0.000 0.904 238 Q HN 0.532 nan 8.270 nan 0.000 0.420 239 E N -0.004 120.223 120.200 0.046 0.000 2.152 239 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 239 E C 1.585 178.201 176.600 0.026 0.000 0.983 239 E CA 0.954 57.372 56.400 0.031 0.000 0.818 239 E CB 0.135 29.850 29.700 0.026 0.000 0.758 239 E HN 0.465 nan 8.360 nan 0.000 0.467 240 E N -0.311 119.909 120.200 0.032 0.000 2.502 240 E HA 0.012 4.362 4.350 -0.000 0.000 0.194 240 E C 0.957 177.576 176.600 0.032 0.000 1.062 240 E CA 0.355 56.771 56.400 0.027 0.000 0.867 240 E CB 0.402 30.119 29.700 0.027 0.000 0.888 240 E HN 0.371 nan 8.360 nan 0.000 0.510 241 G N 2.031 110.857 108.800 0.045 0.000 2.159 241 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.256 241 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.256 241 G C 0.909 175.877 174.900 0.113 0.000 0.977 241 G CA 0.649 45.787 45.100 0.063 0.000 0.652 241 G HN 0.252 nan 8.290 nan 0.000 0.531 242 K N -0.296 120.160 120.400 0.092 0.000 2.103 242 K HA 0.229 4.548 4.320 -0.000 0.000 0.204 242 K C 2.503 179.173 176.600 0.117 0.000 1.052 242 K CA 1.136 57.477 56.287 0.090 0.000 0.945 242 K CB -0.138 32.395 32.500 0.054 0.000 0.722 242 K HN 0.447 nan 8.250 nan 0.000 0.443 243 L N 0.117 121.424 121.223 0.141 0.000 2.093 243 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 243 L C 2.609 179.609 176.870 0.218 0.000 1.085 243 L CA 1.370 56.325 54.840 0.192 0.000 0.755 243 L CB -0.585 41.602 42.059 0.213 0.000 0.904 243 L HN 0.309 nan 8.230 nan 0.000 0.435 244 H N 1.111 120.243 119.070 0.103 0.000 2.321 244 H HA -0.226 4.330 4.556 -0.000 0.000 0.300 244 H C 2.408 177.796 175.328 0.100 0.000 1.087 244 H CA 2.392 58.488 56.048 0.080 0.000 1.319 244 H CB -0.039 29.752 29.762 0.048 0.000 1.379 244 H HN 0.277 nan 8.280 nan 0.000 0.501 245 M N -0.949 118.748 119.600 0.163 0.000 2.117 245 M HA -0.117 4.363 4.480 -0.000 0.000 0.262 245 M C 2.216 178.565 176.300 0.082 0.000 1.065 245 M CA 1.956 57.311 55.300 0.092 0.000 1.114 245 M CB -0.436 32.236 32.600 0.120 0.000 1.361 245 M HN 0.252 nan 8.290 nan 0.000 0.408 246 M N 0.718 120.405 119.600 0.145 0.000 2.159 246 M HA -0.130 4.350 4.480 -0.000 0.000 0.263 246 M C 2.416 179.018 176.300 0.505 0.000 1.063 246 M CA 1.765 57.216 55.300 0.252 0.000 1.110 246 M CB -0.430 32.228 32.600 0.097 0.000 1.374 246 M HN 0.336 nan 8.290 nan 0.000 0.411 247 K N 0.543 121.179 120.400 0.393 0.000 2.062 247 K HA -0.205 4.115 4.320 -0.000 0.000 0.205 247 K C 1.860 178.627 176.600 0.278 0.000 1.051 247 K CA 1.529 57.997 56.287 0.302 0.000 0.941 247 K CB 0.019 32.443 32.500 -0.126 0.000 0.719 247 K HN 0.297 nan 8.250 nan 0.000 0.440 248 E N 1.033 121.258 120.200 0.042 0.000 2.051 248 E HA -0.253 4.097 4.350 -0.000 0.000 0.192 248 E C 1.951 178.601 176.600 0.083 0.000 0.991 248 E CA 1.437 57.847 56.400 0.018 0.000 0.799 248 E CB 0.007 29.632 29.700 -0.125 0.000 0.748 248 E HN 0.202 nan 8.360 nan 0.000 0.449 249 K N -0.423 119.991 120.400 0.023 0.000 2.059 249 K HA -0.209 4.111 4.320 -0.000 0.000 0.212 249 K C 1.587 178.020 176.600 -0.278 0.000 1.050 249 K CA 2.159 58.327 56.287 -0.198 0.000 0.927 249 K CB -0.259 32.024 32.500 -0.363 0.000 0.714 249 K HN 0.296 nan 8.250 nan 0.000 0.447 250 W N -1.275 120.200 121.300 0.291 0.000 2.704 250 W HA 0.096 4.755 4.660 -0.000 0.000 0.266 250 W C 2.003 178.659 176.519 0.229 0.000 1.266 250 W CA -0.514 56.981 57.345 0.250 0.000 1.377 250 W CB -0.078 29.539 29.460 0.262 0.000 1.082 250 W HN 0.148 nan 8.180 nan 0.000 0.608 251 W N 0.700 122.159 121.300 0.264 0.000 2.539 251 W HA 0.134 4.793 4.660 -0.000 0.000 0.281 251 W C 1.203 177.739 176.519 0.028 0.000 1.220 251 W CA 0.059 57.521 57.345 0.194 0.000 1.332 251 W CB -0.307 29.244 29.460 0.152 0.000 1.095 251 W HN -0.419 nan 8.180 nan 0.000 0.571 252 R N 1.499 122.123 120.500 0.207 0.000 2.502 252 R HA 0.152 4.492 4.340 -0.000 0.000 0.292 252 R C 0.533 176.831 176.300 -0.002 0.000 0.998 252 R CA 0.797 56.943 56.100 0.076 0.000 1.056 252 R CB 0.408 30.733 30.300 0.041 0.000 0.939 252 R HN -0.046 nan 8.270 nan 0.000 0.411 253 G N 3.039 111.821 108.800 -0.030 0.000 2.945 253 G HA2 0.147 4.107 3.960 -0.000 0.000 0.156 253 G HA3 0.147 4.107 3.960 -0.000 0.000 0.156 253 G C -0.622 174.254 174.900 -0.040 0.000 1.375 253 G CA -0.567 44.493 45.100 -0.067 0.000 1.039 253 G HN 0.617 nan 8.290 nan 0.000 0.586 254 N N 0.000 118.676 118.700 -0.040 0.000 1.763 254 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 254 N CA 0.000 53.035 53.050 -0.026 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