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 2qs4_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 0.000 176.350 176.300 0.084 0.000 0.893 4 R CA 0.000 56.142 56.100 0.069 0.000 0.921 4 R CB 0.000 30.345 30.300 0.074 0.000 0.687 5 T N 5.533 120.122 114.554 0.058 0.000 2.738 5 T HA 0.426 4.776 4.350 -0.000 0.000 0.298 5 T C 0.188 174.909 174.700 0.035 0.000 0.962 5 T CA -0.532 61.607 62.100 0.065 0.000 0.972 5 T CB 0.251 69.144 68.868 0.041 0.000 0.928 5 T HN 0.335 nan 8.240 nan 0.000 0.474 6 L N 3.931 125.168 121.223 0.022 0.000 2.426 6 L HA 0.297 4.637 4.340 -0.000 0.000 0.271 6 L C 0.267 177.114 176.870 -0.038 0.000 1.169 6 L CA -0.729 54.046 54.840 -0.108 0.000 0.836 6 L CB 0.338 42.162 42.059 -0.392 0.000 1.112 6 L HN 0.387 nan 8.230 nan 0.000 0.465 7 I N 3.967 124.492 120.570 -0.075 0.000 2.325 7 I HA 0.176 4.346 4.170 -0.000 0.000 0.291 7 I C 0.116 176.179 176.117 -0.091 0.000 1.019 7 I CA -0.246 61.027 61.300 -0.046 0.000 1.302 7 I CB 1.276 39.252 38.000 -0.040 0.000 1.401 7 I HN 0.168 nan 8.210 nan 0.000 0.485 8 V N 5.883 125.763 119.914 -0.057 0.000 2.334 8 V HA 0.233 4.353 4.120 -0.000 0.000 0.281 8 V C 0.571 176.598 176.094 -0.111 0.000 1.016 8 V CA -0.558 61.678 62.300 -0.106 0.000 0.832 8 V CB 1.571 33.336 31.823 -0.096 0.000 0.999 8 V HN 0.822 nan 8.190 nan 0.000 0.439 9 T N 3.966 118.441 114.554 -0.132 0.000 2.897 9 T HA 0.535 4.885 4.350 -0.000 0.000 0.294 9 T C -0.082 174.510 174.700 -0.181 0.000 1.004 9 T CA 0.329 62.343 62.100 -0.143 0.000 1.106 9 T CB 1.090 69.883 68.868 -0.125 0.000 0.949 9 T HN 0.906 nan 8.240 nan 0.000 0.520 10 T N 3.277 117.694 114.554 -0.229 0.000 2.711 10 T HA 0.665 5.015 4.350 -0.000 0.000 0.302 10 T C -1.843 172.657 174.700 -0.332 0.000 1.373 10 T CA -0.662 61.272 62.100 -0.277 0.000 1.000 10 T CB 1.087 69.769 68.868 -0.310 0.000 1.483 10 T HN 0.682 nan 8.240 nan 0.000 0.499 11 I N 1.464 121.814 120.570 -0.367 0.000 2.722 11 I HA 0.536 4.706 4.170 -0.000 0.000 0.295 11 I C -1.247 174.671 176.117 -0.332 0.000 1.161 11 I CA -1.224 59.841 61.300 -0.393 0.000 1.032 11 I CB 1.720 39.365 38.000 -0.591 0.000 1.244 11 I HN 0.611 nan 8.210 nan 0.000 0.421 12 L N 5.834 126.882 121.223 -0.292 0.000 2.462 12 L HA 0.311 4.651 4.340 -0.000 0.000 0.272 12 L C -0.545 176.248 176.870 -0.128 0.000 1.166 12 L CA 0.567 55.267 54.840 -0.233 0.000 0.880 12 L CB 0.245 42.169 42.059 -0.226 0.000 1.142 12 L HN 0.489 nan 8.230 nan 0.000 0.473 13 E N 2.646 122.804 120.200 -0.070 0.000 2.415 13 E HA 0.122 4.472 4.350 -0.000 0.000 0.302 13 E C -1.103 175.523 176.600 0.043 0.000 0.907 13 E CA -0.488 55.929 56.400 0.029 0.000 0.798 13 E CB 1.145 30.897 29.700 0.087 0.000 1.315 13 E HN 0.488 nan 8.360 nan 0.000 0.396 14 E N 5.283 125.441 120.200 -0.070 0.000 2.338 14 E HA 0.235 4.585 4.350 -0.000 0.000 0.272 14 E C -1.692 174.527 176.600 -0.634 0.000 1.029 14 E CA -1.628 54.603 56.400 -0.283 0.000 0.872 14 E CB 0.821 30.379 29.700 -0.237 0.000 1.015 14 E HN 0.283 nan 8.360 nan 0.000 0.417 15 P HA 0.076 nan 4.420 nan 0.000 0.266 15 P C -0.280 176.633 177.300 -0.646 0.000 1.561 15 P CA 0.004 62.670 63.100 -0.724 0.000 1.089 15 P CB -0.001 31.249 31.700 -0.750 0.000 1.534 16 Y N -0.010 120.097 120.300 -0.322 0.000 2.200 16 Y HA 0.012 4.562 4.550 -0.000 0.000 0.290 16 Y C 1.310 177.052 175.900 -0.263 0.000 1.137 16 Y CA 0.857 58.856 58.100 -0.169 0.000 1.163 16 Y CB -0.173 38.267 38.460 -0.033 0.000 0.988 16 Y HN -0.243 nan 8.280 nan 0.000 0.518 17 V N 1.238 121.096 119.914 -0.093 0.000 2.653 17 V HA 0.337 4.457 4.120 -0.000 0.000 0.298 17 V C -0.693 175.306 176.094 -0.159 0.000 1.097 17 V CA -0.983 61.215 62.300 -0.171 0.000 0.908 17 V CB 1.702 33.392 31.823 -0.222 0.000 1.024 17 V HN 0.087 nan 8.190 nan 0.000 0.435 18 M N 3.519 123.055 119.600 -0.106 0.000 2.484 18 M HA 0.582 5.062 4.480 -0.000 0.000 0.289 18 M C -1.453 174.901 176.300 0.090 0.000 1.206 18 M CA -0.742 54.538 55.300 -0.034 0.000 0.892 18 M CB 2.909 35.510 32.600 0.002 0.000 1.712 18 M HN 0.495 nan 8.290 nan 0.000 0.462 19 Y N 1.520 121.910 120.300 0.150 0.000 2.526 19 Y HA 0.158 4.708 4.550 -0.000 0.000 0.330 19 Y C 0.720 176.650 175.900 0.051 0.000 1.156 19 Y CA 0.310 58.469 58.100 0.098 0.000 1.419 19 Y CB 0.189 38.676 38.460 0.045 0.000 1.250 19 Y HN 0.500 nan 8.280 nan 0.000 0.540 20 R N 4.019 124.635 120.500 0.194 0.000 2.491 20 R HA 0.092 4.432 4.340 -0.000 0.000 0.283 20 R C -0.359 175.990 176.300 0.080 0.000 1.072 20 R CA -0.751 55.422 56.100 0.122 0.000 1.048 20 R CB 0.417 30.762 30.300 0.075 0.000 0.983 20 R HN 0.479 nan 8.270 nan 0.000 0.450 21 K N 2.000 122.446 120.400 0.077 0.000 2.401 21 K HA 0.086 4.406 4.320 -0.000 0.000 0.278 21 K C -0.347 176.261 176.600 0.012 0.000 1.018 21 K CA 0.214 56.526 56.287 0.042 0.000 0.981 21 K CB 1.332 33.860 32.500 0.048 0.000 0.933 21 K HN 0.586 nan 8.250 nan 0.000 0.477 22 S N 0.667 116.358 115.700 -0.014 0.000 2.567 22 S HA 0.214 4.684 4.470 -0.000 0.000 0.270 22 S C -0.854 173.725 174.600 -0.035 0.000 1.152 22 S CA -0.725 57.458 58.200 -0.028 0.000 0.835 22 S CB 1.103 64.269 63.200 -0.057 0.000 1.115 22 S HN 0.563 nan 8.310 nan 0.000 0.459 23 D N 1.485 121.868 120.400 -0.028 0.000 2.395 23 D HA 0.203 4.843 4.640 -0.000 0.000 0.213 23 D C -0.103 176.179 176.300 -0.030 0.000 1.110 23 D CA 0.260 54.245 54.000 -0.025 0.000 0.835 23 D CB 0.373 41.166 40.800 -0.013 0.000 0.965 23 D HN 0.598 nan 8.370 nan 0.000 0.505 24 K N -0.106 120.267 120.400 -0.044 0.000 2.597 24 K HA 0.434 4.754 4.320 -0.000 0.000 0.282 24 K C -3.379 173.165 176.600 -0.093 0.000 0.975 24 K CA -1.524 54.736 56.287 -0.045 0.000 0.867 24 K CB 1.073 33.568 32.500 -0.009 0.000 1.465 24 K HN -0.382 nan 8.250 nan 0.000 0.417 25 P HA 0.078 nan 4.420 nan 0.000 0.264 25 P C -0.790 176.261 177.300 -0.414 0.000 1.193 25 P CA 0.008 62.924 63.100 -0.306 0.000 0.763 25 P CB 0.377 31.890 31.700 -0.311 0.000 0.810 26 L N 3.759 124.673 121.223 -0.514 0.000 2.352 26 L HA 0.501 4.841 4.340 -0.000 0.000 0.269 26 L C -0.215 176.219 176.870 -0.727 0.000 1.034 26 L CA -0.784 53.809 54.840 -0.413 0.000 0.806 26 L CB 0.729 42.647 42.059 -0.236 0.000 1.244 26 L HN 0.367 nan 8.230 nan 0.000 0.447 27 Y N -0.476 119.774 120.300 -0.084 0.000 2.545 27 Y HA 0.647 5.197 4.550 -0.000 0.000 0.348 27 Y C 0.798 176.656 175.900 -0.071 0.000 1.002 27 Y CA -0.071 57.986 58.100 -0.070 0.000 1.039 27 Y CB 1.864 40.299 38.460 -0.041 0.000 1.271 27 Y HN 0.807 nan 8.280 nan 0.000 0.467 28 G N 1.756 110.622 108.800 0.111 0.000 2.564 28 G HA2 -0.365 3.594 3.960 -0.000 0.000 0.273 28 G HA3 -0.365 3.594 3.960 -0.000 0.000 0.273 28 G C 0.597 175.529 174.900 0.053 0.000 1.242 28 G CA 0.428 45.582 45.100 0.090 0.000 0.951 28 G HN 0.688 nan 8.290 nan 0.000 0.564 29 N N 0.676 119.438 118.700 0.102 0.000 2.364 29 N HA -0.056 4.684 4.740 -0.000 0.000 0.183 29 N C 1.637 177.200 175.510 0.088 0.000 1.022 29 N CA 1.454 54.614 53.050 0.184 0.000 0.883 29 N CB -0.402 38.179 38.487 0.157 0.000 0.965 29 N HN 0.608 nan 8.380 nan 0.000 0.438 30 D N 0.803 121.207 120.400 0.006 0.000 2.309 30 D HA -0.048 4.592 4.640 -0.000 0.000 0.212 30 D C 1.566 177.791 176.300 -0.125 0.000 0.968 30 D CA 0.522 54.511 54.000 -0.018 0.000 0.882 30 D CB 0.114 40.914 40.800 -0.000 0.000 0.918 30 D HN 0.193 nan 8.370 nan 0.000 0.503 31 R N -1.244 119.045 120.500 -0.351 0.000 2.189 31 R HA 0.022 4.362 4.340 -0.000 0.000 0.223 31 R C 0.069 176.055 176.300 -0.523 0.000 1.092 31 R CA 0.527 56.270 56.100 -0.595 0.000 0.989 31 R CB 0.047 29.705 30.300 -1.071 0.000 0.876 31 R HN 0.196 nan 8.270 nan 0.000 0.457 32 F N 0.095 120.091 119.950 0.077 0.000 2.546 32 F HA 0.312 4.839 4.527 -0.000 0.000 0.320 32 F C 0.134 175.947 175.800 0.022 0.000 1.076 32 F CA -1.221 56.791 58.000 0.020 0.000 0.928 32 F CB 1.823 40.803 39.000 -0.034 0.000 1.189 32 F HN -0.081 nan 8.300 nan 0.000 0.465 33 E N 0.689 120.998 120.200 0.182 0.000 2.449 33 E HA 0.877 5.226 4.350 -0.000 0.000 0.278 33 E C -0.680 175.773 176.600 -0.245 0.000 0.992 33 E CA -1.303 55.139 56.400 0.069 0.000 0.807 33 E CB 2.612 32.440 29.700 0.213 0.000 1.350 33 E HN 0.944 nan 8.360 nan 0.000 0.462 34 G N -0.343 108.030 108.800 -0.712 0.000 2.361 34 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.331 34 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.331 34 G C -0.529 173.547 174.900 -1.373 0.000 1.324 34 G CA -0.308 43.833 45.100 -1.599 0.000 0.984 34 G HN 0.688 nan 8.290 nan 0.000 0.586 35 Y N -0.156 119.271 120.300 -1.455 0.000 2.128 35 Y HA -0.145 4.405 4.550 -0.000 0.000 0.284 35 Y C 3.009 178.762 175.900 -0.245 0.000 1.154 35 Y CA 3.169 60.903 58.100 -0.611 0.000 1.149 35 Y CB -0.324 38.084 38.460 -0.086 0.000 0.976 35 Y HN 0.558 nan 8.280 nan 0.000 0.505 36 C N -0.022 119.277 119.300 -0.000 0.000 2.432 36 C HA -0.106 4.354 4.460 -0.000 0.000 0.280 36 C C 2.640 177.503 174.990 -0.211 0.000 1.353 36 C CA 0.408 59.374 59.018 -0.087 0.000 1.766 36 C CB -1.309 26.428 27.740 -0.006 0.000 1.924 36 C HN 0.592 nan 8.230 nan 0.000 0.509 37 L N 0.796 121.903 121.223 -0.193 0.000 2.093 37 L HA -0.080 4.259 4.340 -0.000 0.000 0.208 37 L C 2.149 178.957 176.870 -0.102 0.000 1.085 37 L CA 1.979 56.749 54.840 -0.117 0.000 0.755 37 L CB -1.535 40.508 42.059 -0.026 0.000 0.904 37 L HN 0.317 nan 8.230 nan 0.000 0.435 38 D N -0.130 120.205 120.400 -0.110 0.000 2.117 38 D HA -0.188 4.452 4.640 -0.000 0.000 0.197 38 D C 2.172 178.366 176.300 -0.177 0.000 0.987 38 D CA 0.836 54.801 54.000 -0.059 0.000 0.829 38 D CB -0.144 40.694 40.800 0.063 0.000 0.961 38 D HN 0.123 nan 8.370 nan 0.000 0.460 39 L N 0.427 121.450 121.223 -0.334 0.000 2.046 39 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 39 L C 2.011 178.724 176.870 -0.263 0.000 1.077 39 L CA 1.303 55.933 54.840 -0.351 0.000 0.747 39 L CB -0.616 41.127 42.059 -0.528 0.000 0.896 39 L HN 0.031 nan 8.230 nan 0.000 0.432 40 L N -0.085 120.967 121.223 -0.284 0.000 2.046 40 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 40 L C 2.560 179.205 176.870 -0.376 0.000 1.077 40 L CA 2.247 56.874 54.840 -0.354 0.000 0.747 40 L CB -0.902 40.875 42.059 -0.470 0.000 0.896 40 L HN 0.438 nan 8.230 nan 0.000 0.432 41 K N -0.805 119.465 120.400 -0.216 0.000 2.026 41 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 41 K C 1.944 178.476 176.600 -0.114 0.000 1.048 41 K CA 1.580 57.827 56.287 -0.066 0.000 0.929 41 K CB -0.098 32.430 32.500 0.047 0.000 0.713 41 K HN 0.331 nan 8.250 nan 0.000 0.439 42 E N 0.917 121.050 120.200 -0.113 0.000 2.077 42 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 42 E C 2.161 178.693 176.600 -0.114 0.000 0.989 42 E CA 1.111 57.456 56.400 -0.092 0.000 0.800 42 E CB -0.219 29.437 29.700 -0.073 0.000 0.746 42 E HN 0.398 nan 8.360 nan 0.000 0.452 43 L N 1.378 122.522 121.223 -0.132 0.000 2.042 43 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 43 L C 2.735 179.430 176.870 -0.290 0.000 1.076 43 L CA 1.578 56.369 54.840 -0.082 0.000 0.749 43 L CB -0.700 41.381 42.059 0.037 0.000 0.893 43 L HN 0.158 nan 8.230 nan 0.000 0.432 44 S N -0.408 114.914 115.700 -0.629 0.000 2.399 44 S HA -0.136 4.334 4.470 -0.000 0.000 0.231 44 S C 1.690 175.968 174.600 -0.536 0.000 1.022 44 S CA 1.206 58.681 58.200 -1.209 0.000 0.983 44 S CB -0.346 62.376 63.200 -0.798 0.000 0.803 44 S HN 0.438 nan 8.310 nan 0.000 0.480 45 N N 1.201 119.743 118.700 -0.263 0.000 2.415 45 N HA 0.267 5.007 4.740 -0.000 0.000 0.176 45 N C 1.586 177.050 175.510 -0.077 0.000 1.042 45 N CA 0.818 53.790 53.050 -0.130 0.000 0.902 45 N CB -0.244 38.197 38.487 -0.076 0.000 0.986 45 N HN 0.490 nan 8.380 nan 0.000 0.447 46 I N 0.060 120.590 120.570 -0.068 0.000 2.333 46 I HA -0.126 4.044 4.170 -0.000 0.000 0.246 46 I C 1.255 177.392 176.117 0.033 0.000 1.106 46 I CA 0.765 62.062 61.300 -0.006 0.000 1.411 46 I CB 0.118 38.127 38.000 0.014 0.000 1.082 46 I HN -0.040 nan 8.210 nan 0.000 0.420 47 L N 0.265 121.524 121.223 0.060 0.000 2.477 47 L HA 0.272 4.612 4.340 -0.000 0.000 0.220 47 L C 1.145 178.132 176.870 0.196 0.000 1.106 47 L CA 0.554 55.511 54.840 0.196 0.000 0.851 47 L CB -0.534 41.797 42.059 0.454 0.000 0.994 47 L HN 0.327 nan 8.230 nan 0.000 0.462 48 G N 0.443 109.271 108.800 0.047 0.000 2.470 48 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.286 48 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.286 48 G C -0.203 174.807 174.900 0.184 0.000 1.115 48 G CA 0.215 45.350 45.100 0.059 0.000 1.122 48 G HN 0.267 nan 8.290 nan 0.000 0.522 49 F N -1.466 118.551 119.950 0.111 0.000 2.599 49 F HA 0.867 5.394 4.527 -0.000 0.000 0.311 49 F C -0.335 175.543 175.800 0.131 0.000 1.076 49 F CA -2.286 55.782 58.000 0.113 0.000 0.937 49 F CB 1.161 40.219 39.000 0.096 0.000 1.282 49 F HN 0.114 nan 8.300 nan 0.000 0.460 50 L N 2.540 123.976 121.223 0.354 0.000 2.399 50 L HA 0.599 4.939 4.340 -0.000 0.000 0.265 50 L C -0.928 176.177 176.870 0.391 0.000 1.089 50 L CA -1.092 53.870 54.840 0.203 0.000 0.802 50 L CB 1.398 43.501 42.059 0.074 0.000 1.180 50 L HN 0.860 nan 8.230 nan 0.000 0.454 51 Y N -1.261 119.144 120.300 0.174 0.000 2.581 51 Y HA 0.657 5.207 4.550 -0.000 0.000 0.337 51 Y C -1.553 174.396 175.900 0.081 0.000 1.108 51 Y CA -1.552 56.634 58.100 0.144 0.000 1.033 51 Y CB 1.457 40.058 38.460 0.235 0.000 1.318 51 Y HN 0.405 nan 8.280 nan 0.000 0.459 52 D N 1.559 122.088 120.400 0.216 0.000 2.696 52 D HA 0.454 5.094 4.640 -0.000 0.000 0.251 52 D C -1.517 174.889 176.300 0.177 0.000 1.188 52 D CA -0.391 53.695 54.000 0.143 0.000 0.876 52 D CB 2.264 43.111 40.800 0.078 0.000 1.334 52 D HN 0.583 nan 8.370 nan 0.000 0.540 53 V N 4.635 124.679 119.914 0.217 0.000 2.530 53 V HA 0.338 4.458 4.120 -0.000 0.000 0.282 53 V C 0.359 176.500 176.094 0.078 0.000 1.048 53 V CA -0.156 62.215 62.300 0.119 0.000 0.997 53 V CB 1.025 32.924 31.823 0.126 0.000 0.987 53 V HN 0.422 nan 8.190 nan 0.000 0.477 54 K N 5.313 125.696 120.400 -0.029 0.000 2.579 54 K HA 0.496 4.816 4.320 -0.000 0.000 0.250 54 K C -0.929 175.605 176.600 -0.109 0.000 0.952 54 K CA -0.623 55.653 56.287 -0.018 0.000 0.857 54 K CB 1.825 34.325 32.500 -0.001 0.000 1.123 54 K HN 0.531 nan 8.250 nan 0.000 0.433 55 L N 2.486 123.634 121.223 -0.126 0.000 2.525 55 L HA 0.035 4.375 4.340 -0.000 0.000 0.278 55 L C 0.732 177.533 176.870 -0.115 0.000 1.218 55 L CA -0.185 54.545 54.840 -0.183 0.000 0.878 55 L CB 0.472 42.452 42.059 -0.131 0.000 1.127 55 L HN 0.350 nan 8.230 nan 0.000 0.492 56 V N 6.803 126.629 119.914 -0.146 0.000 2.493 56 V HA 0.003 4.123 4.120 -0.000 0.000 0.292 56 V C -1.144 174.909 176.094 -0.068 0.000 1.016 56 V CA -0.843 61.393 62.300 -0.107 0.000 1.097 56 V CB 1.132 32.871 31.823 -0.140 0.000 0.947 56 V HN 0.660 nan 8.190 nan 0.000 0.479 57 P HA -0.143 nan 4.420 nan 0.000 0.216 57 P C 0.922 178.215 177.300 -0.011 0.000 1.153 57 P CA 1.622 64.715 63.100 -0.012 0.000 0.858 57 P CB 0.061 31.761 31.700 0.000 0.000 0.789 58 D N -1.913 118.478 120.400 -0.015 0.000 2.349 58 D HA 0.078 4.718 4.640 -0.000 0.000 0.224 58 D C 1.259 177.548 176.300 -0.019 0.000 1.029 58 D CA 0.551 54.547 54.000 -0.007 0.000 0.879 58 D CB -1.199 39.604 40.800 0.005 0.000 0.906 58 D HN 0.176 nan 8.370 nan 0.000 0.528 59 G N 0.280 109.050 108.800 -0.050 0.000 2.225 59 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.267 59 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.267 59 G C -0.051 174.794 174.900 -0.091 0.000 1.024 59 G CA 0.470 45.523 45.100 -0.078 0.000 0.784 59 G HN 0.500 nan 8.290 nan 0.000 0.507 60 K N -1.539 118.811 120.400 -0.084 0.000 2.259 60 K HA 0.557 4.877 4.320 -0.000 0.000 0.249 60 K C 0.595 177.147 176.600 -0.080 0.000 0.942 60 K CA -1.098 55.172 56.287 -0.028 0.000 0.816 60 K CB 1.296 33.822 32.500 0.043 0.000 1.155 60 K HN 0.010 nan 8.250 nan 0.000 0.428 61 Y N 0.814 121.115 120.300 0.003 0.000 2.163 61 Y HA -0.013 4.537 4.550 -0.000 0.000 0.288 61 Y C 1.203 177.142 175.900 0.064 0.000 1.136 61 Y CA 1.328 59.431 58.100 0.006 0.000 1.147 61 Y CB 0.400 38.854 38.460 -0.010 0.000 0.987 61 Y HN 0.820 nan 8.280 nan 0.000 0.509 62 G N -0.782 108.187 108.800 0.282 0.000 2.404 62 G HA2 0.471 4.431 3.960 -0.000 0.000 0.230 62 G HA3 0.471 4.431 3.960 -0.000 0.000 0.230 62 G C -1.543 173.627 174.900 0.450 0.000 1.516 62 G CA -0.557 44.756 45.100 0.355 0.000 1.026 62 G HN 0.460 nan 8.290 nan 0.000 0.660 63 A N 2.235 125.239 122.820 0.307 0.000 2.593 63 A HA 0.944 5.263 4.320 -0.000 0.000 0.290 63 A C -0.473 176.860 177.584 -0.419 0.000 1.126 63 A CA -0.696 51.331 52.037 -0.015 0.000 0.695 63 A CB 1.647 20.639 19.000 -0.013 0.000 1.290 63 A HN 0.749 nan 8.150 nan 0.000 0.414 64 Q N 0.685 120.034 119.800 -0.752 0.000 2.245 64 Q HA 0.334 4.674 4.340 -0.000 0.000 0.256 64 Q C -0.364 175.397 176.000 -0.399 0.000 0.942 64 Q CA -0.908 54.381 55.803 -0.856 0.000 0.896 64 Q CB 1.669 29.805 28.738 -1.004 0.000 1.272 64 Q HN 0.856 nan 8.270 nan 0.000 0.442 65 N N 0.570 119.096 118.700 -0.290 0.000 2.431 65 N HA 0.013 4.753 4.740 -0.000 0.000 0.289 65 N C 0.074 175.495 175.510 -0.148 0.000 1.277 65 N CA -0.212 52.739 53.050 -0.166 0.000 0.972 65 N CB 0.308 38.733 38.487 -0.105 0.000 1.143 65 N HN 0.343 nan 8.380 nan 0.000 0.578 66 D N -0.958 119.386 120.400 -0.094 0.000 2.263 66 D HA -0.067 4.573 4.640 -0.000 0.000 0.208 66 D C 0.788 177.048 176.300 -0.068 0.000 0.971 66 D CA 1.208 55.164 54.000 -0.073 0.000 0.867 66 D CB -0.024 40.747 40.800 -0.047 0.000 0.929 66 D HN 0.552 nan 8.370 nan 0.000 0.492 67 K N -0.967 119.391 120.400 -0.069 0.000 2.444 67 K HA 0.185 4.505 4.320 -0.000 0.000 0.193 67 K C 1.070 177.635 176.600 -0.060 0.000 1.024 67 K CA 0.471 56.728 56.287 -0.050 0.000 1.077 67 K CB 0.704 33.184 32.500 -0.034 0.000 0.833 67 K HN 0.118 nan 8.250 nan 0.000 0.517 68 G N 1.877 110.608 108.800 -0.116 0.000 2.141 68 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.242 68 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.242 68 G C -0.479 174.313 174.900 -0.181 0.000 0.982 68 G CA -0.141 44.870 45.100 -0.149 0.000 0.662 68 G HN 0.368 nan 8.290 nan 0.000 0.527 69 E N -0.683 119.423 120.200 -0.157 0.000 2.259 69 E HA 0.465 4.815 4.350 -0.000 0.000 0.281 69 E C -0.091 176.416 176.600 -0.155 0.000 1.027 69 E CA -0.706 55.654 56.400 -0.066 0.000 0.838 69 E CB 0.716 30.406 29.700 -0.017 0.000 1.066 69 E HN 0.384 nan 8.360 nan 0.000 0.401 70 W N 2.603 123.910 121.300 0.013 0.000 2.436 70 W HA 0.214 4.874 4.660 -0.000 0.000 0.347 70 W C 0.561 177.086 176.519 0.011 0.000 1.136 70 W CA -0.248 57.107 57.345 0.016 0.000 1.286 70 W CB 0.773 30.243 29.460 0.017 0.000 1.253 70 W HN 0.566 nan 8.180 nan 0.000 0.617 71 N N 0.324 119.199 118.700 0.293 0.000 3.091 71 N HA 0.782 5.522 4.740 -0.000 0.000 0.329 71 N C 0.286 175.902 175.510 0.176 0.000 1.430 71 N CA -0.038 53.115 53.050 0.173 0.000 0.755 71 N CB 0.347 38.890 38.487 0.094 0.000 1.626 71 N HN 0.763 nan 8.380 nan 0.000 0.614 72 G N -0.600 108.256 108.800 0.092 0.000 2.598 72 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.244 72 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.244 72 G C 0.618 175.527 174.900 0.016 0.000 1.302 72 G CA 0.388 45.519 45.100 0.051 0.000 0.903 72 G HN 0.666 nan 8.290 nan 0.000 0.575 73 M N -0.428 119.158 119.600 -0.024 0.000 2.159 73 M HA -0.104 4.376 4.480 -0.000 0.000 0.263 73 M C 2.796 179.060 176.300 -0.060 0.000 1.063 73 M CA 2.028 57.290 55.300 -0.063 0.000 1.110 73 M CB -0.528 32.015 32.600 -0.094 0.000 1.374 73 M HN 0.405 nan 8.290 nan 0.000 0.411 74 V N 0.539 120.435 119.914 -0.030 0.000 2.287 74 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 74 V C 2.340 178.371 176.094 -0.104 0.000 1.053 74 V CA 2.042 64.263 62.300 -0.131 0.000 1.027 74 V CB -0.754 30.955 31.823 -0.189 0.000 0.646 74 V HN 0.397 nan 8.190 nan 0.000 0.447 75 K N 0.260 120.674 120.400 0.023 0.000 2.148 75 K HA -0.153 4.167 4.320 -0.000 0.000 0.204 75 K C 2.027 178.631 176.600 0.007 0.000 1.050 75 K CA 1.293 57.609 56.287 0.050 0.000 0.942 75 K CB -0.300 32.270 32.500 0.118 0.000 0.724 75 K HN 0.405 nan 8.250 nan 0.000 0.446 76 E N 0.465 120.656 120.200 -0.014 0.000 2.110 76 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 76 E C 2.016 178.597 176.600 -0.032 0.000 0.988 76 E CA 1.097 57.483 56.400 -0.024 0.000 0.804 76 E CB -0.177 29.496 29.700 -0.046 0.000 0.745 76 E HN 0.367 nan 8.360 nan 0.000 0.458 77 L N 0.257 121.438 121.223 -0.071 0.000 2.072 77 L HA -0.088 4.252 4.340 -0.000 0.000 0.205 77 L C 2.557 179.427 176.870 -0.001 0.000 1.079 77 L CA 0.676 55.463 54.840 -0.088 0.000 0.752 77 L CB -0.399 41.559 42.059 -0.168 0.000 0.906 77 L HN 0.059 nan 8.230 nan 0.000 0.436 78 I N 0.193 120.745 120.570 -0.031 0.000 2.194 78 I HA -0.315 3.855 4.170 -0.000 0.000 0.246 78 I C 1.545 177.707 176.117 0.076 0.000 1.093 78 I CA 1.341 62.644 61.300 0.006 0.000 1.355 78 I CB -0.358 37.609 38.000 -0.055 0.000 1.046 78 I HN 0.267 nan 8.210 nan 0.000 0.413 79 D N -0.762 119.675 120.400 0.061 0.000 2.349 79 D HA -0.052 4.588 4.640 -0.000 0.000 0.224 79 D C 0.190 176.560 176.300 0.117 0.000 1.029 79 D CA 0.454 54.479 54.000 0.041 0.000 0.879 79 D CB -0.219 40.598 40.800 0.029 0.000 0.906 79 D HN 0.268 nan 8.370 nan 0.000 0.528 80 H N -1.034 118.010 119.070 -0.043 0.000 2.791 80 H HA -0.161 4.395 4.556 -0.000 0.000 0.302 80 H C 0.946 176.252 175.328 -0.037 0.000 1.198 80 H CA 0.404 56.427 56.048 -0.042 0.000 1.145 80 H CB -1.689 28.055 29.762 -0.031 0.000 1.385 80 H HN 0.242 nan 8.280 nan 0.000 0.409 81 R N -0.821 119.712 120.500 0.056 0.000 2.312 81 R HA 0.564 4.904 4.340 -0.000 0.000 0.205 81 R C 0.575 176.859 176.300 -0.025 0.000 0.904 81 R CA 0.766 56.874 56.100 0.014 0.000 1.052 81 R CB 0.936 31.242 30.300 0.010 0.000 1.014 81 R HN 0.277 nan 8.270 nan 0.000 0.503 82 A N 0.109 122.894 122.820 -0.057 0.000 2.515 82 A HA 0.310 4.630 4.320 -0.000 0.000 0.298 82 A C -0.504 176.989 177.584 -0.151 0.000 1.059 82 A CA -0.799 51.179 52.037 -0.098 0.000 0.698 82 A CB 1.621 20.558 19.000 -0.105 0.000 1.289 82 A HN -0.041 nan 8.150 nan 0.000 0.404 83 D N 0.322 120.612 120.400 -0.184 0.000 2.183 83 D HA 0.135 4.775 4.640 -0.000 0.000 0.205 83 D C 0.185 176.321 176.300 -0.274 0.000 0.962 83 D CA 1.307 55.160 54.000 -0.246 0.000 0.849 83 D CB 0.273 40.888 40.800 -0.308 0.000 0.978 83 D HN 0.446 nan 8.370 nan 0.000 0.488 84 L N -0.191 120.872 121.223 -0.267 0.000 2.393 84 L HA 0.590 4.930 4.340 -0.000 0.000 0.260 84 L C -0.962 175.794 176.870 -0.190 0.000 1.002 84 L CA -1.089 53.603 54.840 -0.247 0.000 0.818 84 L CB 2.449 44.322 42.059 -0.310 0.000 1.369 84 L HN -0.252 nan 8.230 nan 0.000 0.412 85 A N 1.895 124.620 122.820 -0.158 0.000 2.285 85 A HA 0.702 5.022 4.320 -0.000 0.000 0.310 85 A C -0.826 176.711 177.584 -0.078 0.000 1.266 85 A CA -0.424 51.538 52.037 -0.125 0.000 0.832 85 A CB 0.970 19.900 19.000 -0.117 0.000 1.163 85 A HN 0.354 nan 8.150 nan 0.000 0.499 86 V N 2.351 122.201 119.914 -0.107 0.000 2.293 86 V HA 0.745 4.865 4.120 -0.000 0.000 0.275 86 V C 0.306 176.348 176.094 -0.086 0.000 1.021 86 V CA 0.533 62.773 62.300 -0.100 0.000 0.815 86 V CB 0.266 31.981 31.823 -0.179 0.000 1.025 86 V HN 1.383 nan 8.190 nan 0.000 0.448 87 A N 6.525 129.363 122.820 0.029 0.000 2.567 87 A HA 0.789 5.109 4.320 -0.000 0.000 0.291 87 A C -3.087 174.577 177.584 0.134 0.000 1.048 87 A CA -1.015 51.031 52.037 0.016 0.000 0.661 87 A CB 1.662 20.619 19.000 -0.073 0.000 1.288 87 A HN 0.410 nan 8.150 nan 0.000 0.424 88 P HA 0.270 nan 4.420 nan 0.000 0.241 88 P C -0.779 176.186 177.300 -0.558 0.000 1.760 88 P CA 0.208 62.894 63.100 -0.690 0.000 1.081 88 P CB -0.300 30.421 31.700 -1.631 0.000 1.975 89 L N 2.884 124.053 121.223 -0.090 0.000 2.255 89 L HA 0.315 4.655 4.340 -0.000 0.000 0.289 89 L C 0.115 177.020 176.870 0.058 0.000 1.046 89 L CA 0.081 54.969 54.840 0.081 0.000 0.816 89 L CB 0.647 42.874 42.059 0.279 0.000 1.197 89 L HN 0.001 nan 8.230 nan 0.000 0.427 90 T N 6.205 120.730 114.554 -0.048 0.000 2.916 90 T HA 0.299 4.648 4.350 -0.000 0.000 0.303 90 T C 0.527 175.072 174.700 -0.257 0.000 1.025 90 T CA 0.136 62.207 62.100 -0.049 0.000 1.142 90 T CB 0.115 68.944 68.868 -0.067 0.000 0.947 90 T HN 0.403 nan 8.240 nan 0.000 0.544 91 I N 4.363 124.625 120.570 -0.513 0.000 2.363 91 I HA 0.229 4.399 4.170 -0.000 0.000 0.292 91 I C 1.013 176.794 176.117 -0.560 0.000 1.075 91 I CA -0.171 60.516 61.300 -1.022 0.000 1.333 91 I CB 0.151 37.635 38.000 -0.859 0.000 1.415 91 I HN 0.701 nan 8.210 nan 0.000 0.502 92 T N 1.691 116.000 114.554 -0.409 0.000 2.906 92 T HA 0.377 4.727 4.350 -0.000 0.000 0.295 92 T C 0.837 175.509 174.700 -0.046 0.000 1.061 92 T CA -0.665 61.282 62.100 -0.255 0.000 1.000 92 T CB 1.283 70.078 68.868 -0.122 0.000 1.103 92 T HN 0.297 nan 8.240 nan 0.000 0.486 93 Y N 1.455 121.768 120.300 0.021 0.000 2.128 93 Y HA -0.115 4.435 4.550 -0.000 0.000 0.284 93 Y C 2.946 178.912 175.900 0.110 0.000 1.154 93 Y CA 1.410 59.542 58.100 0.053 0.000 1.149 93 Y CB -1.672 36.812 38.460 0.040 0.000 0.976 93 Y HN 0.623 nan 8.280 nan 0.000 0.505 94 V N -0.693 119.405 119.914 0.306 0.000 2.343 94 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 94 V C 2.179 178.489 176.094 0.360 0.000 1.051 94 V CA 1.887 64.396 62.300 0.349 0.000 1.036 94 V CB -0.792 31.246 31.823 0.359 0.000 0.654 94 V HN 0.244 nan 8.190 nan 0.000 0.451 95 R N 0.458 121.125 120.500 0.278 0.000 2.092 95 R HA -0.067 4.273 4.340 -0.000 0.000 0.231 95 R C 2.371 178.731 176.300 0.100 0.000 1.119 95 R CA 1.705 57.842 56.100 0.060 0.000 0.970 95 R CB -0.395 30.049 30.300 0.241 0.000 0.864 95 R HN 0.632 nan 8.270 nan 0.000 0.440 96 E N 0.630 120.987 120.200 0.262 0.000 2.333 96 E HA -0.158 4.191 4.350 -0.000 0.000 0.198 96 E C 1.504 178.170 176.600 0.110 0.000 1.007 96 E CA 0.842 57.384 56.400 0.237 0.000 0.845 96 E CB 0.123 29.976 29.700 0.254 0.000 0.766 96 E HN 0.281 nan 8.360 nan 0.000 0.507 97 K N 0.133 120.592 120.400 0.098 0.000 2.217 97 K HA -0.081 4.239 4.320 -0.000 0.000 0.202 97 K C 1.924 178.522 176.600 -0.003 0.000 1.051 97 K CA 1.337 57.666 56.287 0.070 0.000 0.952 97 K CB 0.360 32.938 32.500 0.129 0.000 0.736 97 K HN 0.140 nan 8.250 nan 0.000 0.453 98 V N -1.883 117.962 119.914 -0.114 0.000 3.604 98 V HA 0.292 4.412 4.120 -0.000 0.000 0.277 98 V C 0.508 176.456 176.094 -0.244 0.000 1.399 98 V CA -0.468 61.703 62.300 -0.215 0.000 1.034 98 V CB -0.365 31.186 31.823 -0.453 0.000 0.824 98 V HN 0.165 nan 8.190 nan 0.000 0.439 99 I N -3.071 117.348 120.570 -0.251 0.000 3.191 99 I HA 0.776 4.946 4.170 -0.000 0.000 0.313 99 I C -1.631 174.342 176.117 -0.240 0.000 1.193 99 I CA -0.781 60.348 61.300 -0.285 0.000 0.968 99 I CB 2.251 39.985 38.000 -0.444 0.000 1.262 99 I HN -0.216 nan 8.210 nan 0.000 0.456 100 D N 1.860 122.109 120.400 -0.251 0.000 2.181 100 D HA 0.578 5.218 4.640 -0.000 0.000 0.248 100 D C -1.316 174.808 176.300 -0.292 0.000 1.020 100 D CA 0.218 54.132 54.000 -0.144 0.000 0.891 100 D CB 1.894 42.656 40.800 -0.062 0.000 1.187 100 D HN 0.336 nan 8.370 nan 0.000 0.443 101 F N 0.264 120.214 119.950 0.000 0.000 2.522 101 F HA 0.258 4.785 4.527 -0.000 0.000 0.324 101 F C 1.153 176.975 175.800 0.036 0.000 1.077 101 F CA -0.839 57.172 58.000 0.018 0.000 0.944 101 F CB 1.522 40.531 39.000 0.016 0.000 1.175 101 F HN 0.159 nan 8.300 nan 0.000 0.468 102 S N 1.578 117.434 115.700 0.261 0.000 2.617 102 S HA 0.267 4.737 4.470 -0.000 0.000 0.259 102 S C -0.239 174.476 174.600 0.192 0.000 1.301 102 S CA -1.006 57.313 58.200 0.199 0.000 0.984 102 S CB 0.459 63.781 63.200 0.203 0.000 0.954 102 S HN 0.668 nan 8.310 nan 0.000 0.572 103 K N 0.090 120.572 120.400 0.137 0.000 2.397 103 K HA 0.256 4.576 4.320 -0.000 0.000 0.265 103 K C -2.631 174.024 176.600 0.093 0.000 0.982 103 K CA -1.157 55.184 56.287 0.091 0.000 0.931 103 K CB -0.782 31.762 32.500 0.073 0.000 0.943 103 K HN 0.336 nan 8.250 nan 0.000 0.501 104 P HA -0.055 nan 4.420 nan 0.000 0.268 104 P C -0.329 176.963 177.300 -0.013 0.000 1.205 104 P CA -0.154 62.882 63.100 -0.107 0.000 0.771 104 P CB 0.107 31.685 31.700 -0.203 0.000 0.858 105 F N 0.475 120.486 119.950 0.103 0.000 2.754 105 F HA 0.453 4.980 4.527 -0.000 0.000 0.297 105 F C 0.697 176.561 175.800 0.107 0.000 1.122 105 F CA -0.208 57.872 58.000 0.134 0.000 1.400 105 F CB 0.051 39.180 39.000 0.214 0.000 1.117 105 F HN 0.090 nan 8.300 nan 0.000 0.587 106 M N 1.657 121.041 119.600 -0.359 0.000 2.378 106 M HA 0.448 4.928 4.480 -0.000 0.000 0.289 106 M C -1.323 174.696 176.300 -0.467 0.000 1.136 106 M CA -0.481 54.635 55.300 -0.308 0.000 0.917 106 M CB 2.210 34.643 32.600 -0.279 0.000 1.669 106 M HN 0.160 nan 8.290 nan 0.000 0.461 107 T N 2.721 117.062 114.554 -0.356 0.000 2.908 107 T HA 0.898 5.247 4.350 -0.000 0.000 0.290 107 T C -0.540 173.952 174.700 -0.347 0.000 1.034 107 T CA -0.692 61.193 62.100 -0.358 0.000 1.010 107 T CB 1.784 70.514 68.868 -0.229 0.000 1.068 107 T HN 0.831 nan 8.240 nan 0.000 0.481 108 L N -1.461 119.554 121.223 -0.347 0.000 2.925 108 L HA 1.009 5.349 4.340 -0.000 0.000 0.280 108 L C -0.364 176.353 176.870 -0.255 0.000 0.981 108 L CA -1.039 53.620 54.840 -0.302 0.000 1.040 108 L CB 0.833 42.664 42.059 -0.379 0.000 1.614 108 L HN 1.195 nan 8.230 nan 0.000 0.353 109 G N -0.525 108.142 108.800 -0.222 0.000 2.466 109 G HA2 0.513 4.473 3.960 -0.000 0.000 0.291 109 G HA3 0.513 4.473 3.960 -0.000 0.000 0.291 109 G C -1.737 173.035 174.900 -0.213 0.000 1.460 109 G CA -0.842 44.119 45.100 -0.231 0.000 0.791 109 G HN 0.699 nan 8.290 nan 0.000 0.505 110 I N 1.055 121.448 120.570 -0.296 0.000 2.692 110 I HA 0.439 4.609 4.170 -0.000 0.000 0.284 110 I C 0.895 176.911 176.117 -0.167 0.000 1.159 110 I CA 0.570 61.718 61.300 -0.253 0.000 1.423 110 I CB 1.413 39.143 38.000 -0.450 0.000 1.380 110 I HN 0.499 nan 8.210 nan 0.000 0.580 111 S N 5.491 121.147 115.700 -0.074 0.000 2.973 111 S HA 0.679 5.149 4.470 -0.000 0.000 0.317 111 S C -1.051 173.549 174.600 -0.001 0.000 1.196 111 S CA -0.646 57.530 58.200 -0.040 0.000 0.894 111 S CB 1.062 64.244 63.200 -0.031 0.000 1.292 111 S HN 0.383 nan 8.310 nan 0.000 0.614 112 I N 2.097 122.669 120.570 0.004 0.000 2.465 112 I HA 0.497 4.667 4.170 -0.000 0.000 0.291 112 I C -1.201 174.943 176.117 0.045 0.000 1.014 112 I CA -0.718 60.584 61.300 0.003 0.000 1.093 112 I CB 1.862 39.839 38.000 -0.039 0.000 1.267 112 I HN 0.427 nan 8.210 nan 0.000 0.431 113 L N 7.848 129.113 121.223 0.069 0.000 2.282 113 L HA 0.581 4.921 4.340 -0.000 0.000 0.288 113 L C -1.361 175.625 176.870 0.195 0.000 1.033 113 L CA 0.049 54.960 54.840 0.117 0.000 0.807 113 L CB 0.849 42.980 42.059 0.120 0.000 1.209 113 L HN 0.516 nan 8.230 nan 0.000 0.423 114 Y N 3.593 123.903 120.300 0.016 0.000 2.725 114 Y HA 0.540 5.089 4.550 -0.000 0.000 0.333 114 Y C -0.606 175.309 175.900 0.025 0.000 1.242 114 Y CA -1.332 56.776 58.100 0.015 0.000 1.059 114 Y CB 1.332 39.785 38.460 -0.012 0.000 1.306 114 Y HN 0.614 nan 8.280 nan 0.000 0.454 115 R N 2.230 122.350 120.500 -0.633 0.000 2.679 115 R HA 0.304 4.644 4.340 -0.000 0.000 0.269 115 R C -0.625 175.503 176.300 -0.287 0.000 1.076 115 R CA -0.550 55.284 56.100 -0.444 0.000 1.160 115 R CB 0.481 30.459 30.300 -0.535 0.000 1.054 115 R HN 0.506 nan 8.270 nan 0.000 0.507 116 K N -0.089 120.223 120.400 -0.146 0.000 2.107 116 K HA 0.231 4.551 4.320 -0.000 0.000 0.251 116 K C 0.741 177.297 176.600 -0.073 0.000 1.012 116 K CA 0.417 56.662 56.287 -0.070 0.000 0.920 116 K CB 0.999 33.476 32.500 -0.039 0.000 1.033 116 K HN 0.829 nan 8.250 nan 0.000 0.478 117 G N 0.555 109.338 108.800 -0.028 0.000 2.141 117 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.242 117 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.242 117 G C 0.149 175.048 174.900 -0.001 0.000 0.982 117 G CA 0.523 45.613 45.100 -0.017 0.000 0.662 117 G HN 0.726 nan 8.290 nan 0.000 0.527 118 T N -2.248 112.319 114.554 0.022 0.000 2.948 118 T HA 0.770 5.120 4.350 -0.000 0.000 0.285 118 T C -1.191 173.555 174.700 0.076 0.000 1.019 118 T CA -0.820 61.322 62.100 0.070 0.000 1.013 118 T CB 2.598 71.571 68.868 0.174 0.000 1.117 118 T HN 0.006 nan 8.240 nan 0.000 0.533 119 P HA 0.324 nan 4.420 nan 0.000 0.257 119 P C -0.191 177.135 177.300 0.042 0.000 1.325 119 P CA -0.274 62.854 63.100 0.047 0.000 0.850 119 P CB -0.012 31.707 31.700 0.032 0.000 1.324 120 I N 1.256 121.869 120.570 0.071 0.000 2.396 120 I HA 0.072 4.242 4.170 -0.000 0.000 0.289 120 I C 0.418 176.551 176.117 0.026 0.000 1.056 120 I CA 0.415 61.728 61.300 0.020 0.000 1.365 120 I CB 0.630 38.615 38.000 -0.024 0.000 1.407 120 I HN -0.128 nan 8.210 nan 0.000 0.509 121 D N 2.731 123.128 120.400 -0.006 0.000 2.520 121 D HA 0.068 4.708 4.640 -0.000 0.000 0.223 121 D C 0.094 176.387 176.300 -0.011 0.000 1.186 121 D CA 0.167 54.169 54.000 0.002 0.000 0.821 121 D CB 0.752 41.556 40.800 0.005 0.000 1.072 121 D HN 0.611 nan 8.370 nan 0.000 0.518 122 S N -1.265 114.414 115.700 -0.036 0.000 2.588 122 S HA 0.651 5.120 4.470 -0.000 0.000 0.269 122 S C 0.853 175.414 174.600 -0.065 0.000 1.157 122 S CA -0.387 57.795 58.200 -0.031 0.000 0.824 122 S CB 1.271 64.463 63.200 -0.014 0.000 1.126 122 S HN -0.099 nan 8.310 nan 0.000 0.464 123 A N 0.983 123.791 122.820 -0.020 0.000 1.908 123 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 123 A C 1.516 179.062 177.584 -0.064 0.000 1.181 123 A CA 2.349 54.372 52.037 -0.023 0.000 0.627 123 A CB -1.554 17.561 19.000 0.191 0.000 0.818 123 A HN 0.921 nan 8.150 nan 0.000 0.445 124 D N -0.176 120.211 120.400 -0.021 0.000 2.123 124 D HA -0.135 4.505 4.640 -0.000 0.000 0.196 124 D C 1.353 177.601 176.300 -0.085 0.000 0.992 124 D CA 1.529 55.502 54.000 -0.045 0.000 0.833 124 D CB -0.128 40.654 40.800 -0.030 0.000 0.954 124 D HN 0.403 nan 8.370 nan 0.000 0.455 125 D N -0.245 120.098 120.400 -0.095 0.000 2.117 125 D HA -0.100 4.540 4.640 -0.000 0.000 0.197 125 D C 2.159 178.354 176.300 -0.175 0.000 0.987 125 D CA 0.522 54.458 54.000 -0.108 0.000 0.829 125 D CB -0.247 40.499 40.800 -0.090 0.000 0.961 125 D HN 0.248 nan 8.370 nan 0.000 0.460 126 L N 0.467 121.523 121.223 -0.278 0.000 2.056 126 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 126 L C 2.438 179.048 176.870 -0.434 0.000 1.078 126 L CA 1.131 55.695 54.840 -0.459 0.000 0.749 126 L CB -0.365 41.214 42.059 -0.801 0.000 0.901 126 L HN -0.011 nan 8.230 nan 0.000 0.433 127 A N 0.803 123.426 122.820 -0.329 0.000 2.015 127 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 127 A C 2.113 179.652 177.584 -0.076 0.000 1.163 127 A CA 1.534 53.471 52.037 -0.166 0.000 0.646 127 A CB -0.399 18.570 19.000 -0.050 0.000 0.806 127 A HN 0.529 nan 8.150 nan 0.000 0.448 128 K N -0.352 119.998 120.400 -0.084 0.000 2.505 128 K HA 0.063 4.383 4.320 -0.000 0.000 0.192 128 K C 0.092 176.664 176.600 -0.047 0.000 1.025 128 K CA 0.357 56.616 56.287 -0.047 0.000 1.086 128 K CB -0.127 32.349 32.500 -0.040 0.000 0.840 128 K HN 0.626 nan 8.250 nan 0.000 0.514 129 Q N -0.831 118.924 119.800 -0.074 0.000 2.615 129 Q HA 0.309 4.649 4.340 -0.000 0.000 0.298 129 Q C 0.097 176.033 176.000 -0.106 0.000 1.023 129 Q CA -0.765 54.999 55.803 -0.065 0.000 0.768 129 Q CB 1.478 30.179 28.738 -0.061 0.000 1.500 129 Q HN 0.043 nan 8.270 nan 0.000 0.441 130 T N -4.115 110.401 114.554 -0.062 0.000 3.009 130 T HA 0.209 4.559 4.350 -0.000 0.000 0.267 130 T C 1.168 175.882 174.700 0.024 0.000 0.942 130 T CA 0.263 62.332 62.100 -0.053 0.000 0.883 130 T CB 0.083 69.005 68.868 0.090 0.000 1.192 130 T HN 0.491 nan 8.240 nan 0.000 0.524 131 K N 2.037 122.448 120.400 0.020 0.000 1.991 131 K HA 0.135 4.455 4.320 -0.000 0.000 0.212 131 K C 0.455 177.096 176.600 0.069 0.000 1.049 131 K CA 1.002 57.318 56.287 0.049 0.000 0.932 131 K CB -0.732 31.790 32.500 0.038 0.000 0.717 131 K HN 0.515 nan 8.250 nan 0.000 0.441 132 I N 2.530 123.124 120.570 0.040 0.000 2.436 132 I HA 0.036 4.206 4.170 -0.000 0.000 0.289 132 I C -0.042 176.116 176.117 0.068 0.000 1.083 132 I CA -0.145 61.190 61.300 0.057 0.000 1.372 132 I CB 1.045 39.018 38.000 -0.045 0.000 1.408 132 I HN 0.236 nan 8.210 nan 0.000 0.516 133 E N 6.290 126.590 120.200 0.166 0.000 2.373 133 E HA 0.349 4.699 4.350 -0.000 0.000 0.263 133 E C -1.290 175.365 176.600 0.091 0.000 1.073 133 E CA -0.275 56.266 56.400 0.235 0.000 0.894 133 E CB 1.032 30.972 29.700 0.400 0.000 1.008 133 E HN 0.513 nan 8.360 nan 0.000 0.420 134 Y N -1.402 118.905 120.300 0.012 0.000 2.571 134 Y HA 0.775 5.325 4.550 -0.000 0.000 0.341 134 Y C -0.142 175.703 175.900 -0.093 0.000 1.076 134 Y CA -0.921 56.963 58.100 -0.361 0.000 1.029 134 Y CB 1.558 39.797 38.460 -0.368 0.000 1.308 134 Y HN 0.599 nan 8.280 nan 0.000 0.461 135 G N 0.074 108.825 108.800 -0.081 0.000 2.494 135 G HA2 0.778 4.738 3.960 -0.000 0.000 0.308 135 G HA3 0.778 4.738 3.960 -0.000 0.000 0.308 135 G C -2.023 172.945 174.900 0.112 0.000 1.263 135 G CA -0.413 44.750 45.100 0.106 0.000 0.840 135 G HN 1.411 nan 8.290 nan 0.000 0.479 136 A N -1.434 121.490 122.820 0.172 0.000 2.593 136 A HA 0.780 5.099 4.320 -0.000 0.000 0.290 136 A C -0.870 176.821 177.584 0.179 0.000 1.126 136 A CA -0.467 51.670 52.037 0.167 0.000 0.695 136 A CB 1.228 20.326 19.000 0.163 0.000 1.290 136 A HN 1.536 nan 8.150 nan 0.000 0.414 137 V N 2.002 122.008 119.914 0.153 0.000 2.479 137 V HA 0.147 4.267 4.120 -0.000 0.000 0.281 137 V C 1.123 177.292 176.094 0.125 0.000 1.031 137 V CA 0.072 62.447 62.300 0.126 0.000 1.038 137 V CB 0.414 32.300 31.823 0.104 0.000 0.981 137 V HN 0.835 nan 8.190 nan 0.000 0.478 138 R N 4.478 125.047 120.500 0.115 0.000 2.538 138 R HA -0.000 4.340 4.340 -0.000 0.000 0.282 138 R C 0.449 176.809 176.300 0.100 0.000 1.009 138 R CA 0.396 56.568 56.100 0.121 0.000 1.063 138 R CB -0.024 30.333 30.300 0.096 0.000 0.945 138 R HN 0.898 nan 8.270 nan 0.000 0.414 139 D N 0.844 121.308 120.400 0.107 0.000 2.946 139 D HA -0.141 4.499 4.640 -0.000 0.000 0.202 139 D C 0.258 176.593 176.300 0.058 0.000 1.068 139 D CA 1.652 55.696 54.000 0.073 0.000 1.011 139 D CB -1.278 39.557 40.800 0.059 0.000 1.105 139 D HN 0.768 nan 8.370 nan 0.000 0.425 140 G N -0.649 108.193 108.800 0.071 0.000 2.580 140 G HA2 0.369 4.329 3.960 -0.000 0.000 0.278 140 G HA3 0.369 4.329 3.960 -0.000 0.000 0.278 140 G C 1.208 176.135 174.900 0.044 0.000 1.212 140 G CA 0.451 45.582 45.100 0.052 0.000 0.939 140 G HN 0.064 nan 8.290 nan 0.000 0.513 141 S N -0.692 115.016 115.700 0.014 0.000 2.365 141 S HA -0.161 4.309 4.470 -0.000 0.000 0.225 141 S C 2.588 177.221 174.600 0.055 0.000 1.039 141 S CA 2.015 60.217 58.200 0.004 0.000 1.033 141 S CB -0.348 62.825 63.200 -0.044 0.000 0.887 141 S HN 0.648 nan 8.310 nan 0.000 0.447 142 T N 2.124 116.728 114.554 0.084 0.000 2.812 142 T HA 0.042 4.392 4.350 -0.000 0.000 0.264 142 T C 1.777 176.675 174.700 0.329 0.000 1.042 142 T CA 0.963 63.163 62.100 0.167 0.000 1.140 142 T CB -0.258 68.699 68.868 0.148 0.000 0.870 142 T HN 0.287 nan 8.240 nan 0.000 0.445 143 M N 1.128 120.875 119.600 0.245 0.000 2.108 143 M HA -0.161 4.319 4.480 -0.000 0.000 0.261 143 M C 2.136 178.495 176.300 0.098 0.000 1.066 143 M CA 1.650 57.105 55.300 0.259 0.000 1.107 143 M CB -0.645 32.086 32.600 0.218 0.000 1.356 143 M HN 0.218 nan 8.290 nan 0.000 0.406 144 T N 0.502 115.078 114.554 0.037 0.000 2.788 144 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 144 T C 1.343 175.984 174.700 -0.098 0.000 1.044 144 T CA 1.615 63.666 62.100 -0.082 0.000 1.139 144 T CB -0.632 68.210 68.868 -0.043 0.000 0.867 144 T HN 0.509 nan 8.240 nan 0.000 0.454 145 F N 1.166 121.032 119.950 -0.141 0.000 2.095 145 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 145 F C 1.699 177.318 175.800 -0.303 0.000 1.104 145 F CA 1.295 59.157 58.000 -0.231 0.000 1.232 145 F CB -0.482 38.349 39.000 -0.282 0.000 0.987 145 F HN 0.100 nan 8.300 nan 0.000 0.475 146 F N 0.758 120.677 119.950 -0.050 0.000 2.146 146 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 146 F C 2.524 178.026 175.800 -0.495 0.000 1.096 146 F CA 1.753 59.686 58.000 -0.113 0.000 1.275 146 F CB -0.727 38.412 39.000 0.233 0.000 1.008 146 F HN -0.116 nan 8.300 nan 0.000 0.480 147 K N 0.593 120.486 120.400 -0.846 0.000 2.147 147 K HA -0.160 4.160 4.320 -0.000 0.000 0.205 147 K C 1.627 177.812 176.600 -0.691 0.000 1.049 147 K CA 1.293 56.674 56.287 -1.511 0.000 0.936 147 K CB 0.008 31.681 32.500 -1.378 0.000 0.722 147 K HN 0.155 nan 8.250 nan 0.000 0.446 148 K N 0.281 120.392 120.400 -0.481 0.000 2.367 148 K HA 0.061 4.381 4.320 -0.000 0.000 0.194 148 K C 0.488 176.890 176.600 -0.329 0.000 1.027 148 K CA -0.093 55.994 56.287 -0.333 0.000 1.075 148 K CB 0.686 33.024 32.500 -0.270 0.000 0.845 148 K HN -0.024 nan 8.250 nan 0.000 0.529 149 S N 1.273 116.716 115.700 -0.429 0.000 2.562 149 S HA 0.060 4.530 4.470 -0.000 0.000 0.281 149 S C 0.675 175.173 174.600 -0.169 0.000 1.333 149 S CA 0.075 58.037 58.200 -0.397 0.000 1.052 149 S CB 0.627 63.538 63.200 -0.481 0.000 0.884 149 S HN 0.140 nan 8.310 nan 0.000 0.506 150 K N 3.206 123.526 120.400 -0.132 0.000 2.358 150 K HA 0.306 4.626 4.320 -0.000 0.000 0.200 150 K C -0.292 176.275 176.600 -0.056 0.000 1.030 150 K CA -0.008 56.239 56.287 -0.067 0.000 1.097 150 K CB 0.245 32.711 32.500 -0.057 0.000 0.862 150 K HN 0.578 nan 8.250 nan 0.000 0.534 151 I N 2.003 122.530 120.570 -0.072 0.000 2.416 151 I HA -0.094 4.076 4.170 -0.000 0.000 0.288 151 I C 1.736 177.770 176.117 -0.137 0.000 1.051 151 I CA -0.152 61.072 61.300 -0.126 0.000 1.375 151 I CB 1.517 39.402 38.000 -0.191 0.000 1.407 151 I HN 0.168 nan 8.210 nan 0.000 0.516 152 S N 3.109 118.733 115.700 -0.126 0.000 2.368 152 S HA -0.246 4.224 4.470 -0.000 0.000 0.226 152 S C 1.747 176.310 174.600 -0.061 0.000 1.044 152 S CA 2.128 60.286 58.200 -0.069 0.000 1.062 152 S CB -0.680 62.483 63.200 -0.061 0.000 0.931 152 S HN 0.757 nan 8.310 nan 0.000 0.440 153 T N 1.141 115.584 114.554 -0.185 0.000 2.788 153 T HA -0.038 4.312 4.350 -0.000 0.000 0.268 153 T C 1.488 176.255 174.700 0.111 0.000 1.044 153 T CA 1.736 63.766 62.100 -0.116 0.000 1.139 153 T CB -0.580 68.145 68.868 -0.239 0.000 0.867 153 T HN 0.694 nan 8.240 nan 0.000 0.454 154 Y N 1.103 121.508 120.300 0.176 0.000 2.337 154 Y HA 0.062 4.611 4.550 -0.000 0.000 0.293 154 Y C 2.623 178.734 175.900 0.351 0.000 1.123 154 Y CA 0.107 58.395 58.100 0.312 0.000 1.201 154 Y CB -0.165 38.327 38.460 0.054 0.000 1.011 154 Y HN 0.266 nan 8.280 nan 0.000 0.545 155 E N 1.051 121.436 120.200 0.308 0.000 2.085 155 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 155 E C 2.039 178.834 176.600 0.324 0.000 0.994 155 E CA 1.284 57.860 56.400 0.292 0.000 0.801 155 E CB -0.096 29.698 29.700 0.158 0.000 0.743 155 E HN 0.362 nan 8.360 nan 0.000 0.453 156 K N 0.687 121.241 120.400 0.256 0.000 2.057 156 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 156 K C 2.149 178.937 176.600 0.315 0.000 1.050 156 K CA 1.175 57.597 56.287 0.225 0.000 0.935 156 K CB 0.004 32.595 32.500 0.151 0.000 0.715 156 K HN 0.053 nan 8.250 nan 0.000 0.439 157 M N -0.279 119.570 119.600 0.415 0.000 2.159 157 M HA -0.195 4.284 4.480 -0.000 0.000 0.263 157 M C 2.073 178.667 176.300 0.490 0.000 1.063 157 M CA 1.543 57.154 55.300 0.519 0.000 1.110 157 M CB -0.422 32.480 32.600 0.503 0.000 1.374 157 M HN 0.425 nan 8.290 nan 0.000 0.411 158 W N 1.182 122.682 121.300 0.334 0.000 2.381 158 W HA -0.181 4.479 4.660 -0.000 0.000 0.301 158 W C 2.231 178.843 176.519 0.154 0.000 1.205 158 W CA 1.460 58.948 57.345 0.238 0.000 1.285 158 W CB -0.131 29.479 29.460 0.250 0.000 1.133 158 W HN 0.230 nan 8.180 nan 0.000 0.521 159 A N 0.669 123.510 122.820 0.036 0.000 1.892 159 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 159 A C 1.871 179.349 177.584 -0.176 0.000 1.188 159 A CA 1.888 53.854 52.037 -0.119 0.000 0.631 159 A CB -1.620 17.407 19.000 0.046 0.000 0.822 159 A HN 0.478 nan 8.150 nan 0.000 0.447 160 F N 0.451 120.307 119.950 -0.156 0.000 2.084 160 F HA -0.156 4.371 4.527 -0.000 0.000 0.296 160 F C 2.258 177.845 175.800 -0.355 0.000 1.111 160 F CA 2.253 60.120 58.000 -0.222 0.000 1.224 160 F CB -0.300 38.584 39.000 -0.193 0.000 0.991 160 F HN 0.180 nan 8.300 nan 0.000 0.471 161 M N 0.037 119.492 119.600 -0.241 0.000 2.374 161 M HA -0.103 4.377 4.480 -0.000 0.000 0.264 161 M C 2.017 177.988 176.300 -0.548 0.000 1.067 161 M CA 1.520 56.603 55.300 -0.361 0.000 1.103 161 M CB -0.607 31.937 32.600 -0.093 0.000 1.402 161 M HN 0.310 nan 8.290 nan 0.000 0.444 162 S N -0.564 114.637 115.700 -0.831 0.000 2.528 162 S HA 0.080 4.550 4.470 -0.000 0.000 0.219 162 S C 1.104 175.384 174.600 -0.533 0.000 0.985 162 S CA -0.123 57.553 58.200 -0.874 0.000 0.914 162 S CB -0.550 61.770 63.200 -1.467 0.000 0.776 162 S HN 0.480 nan 8.310 nan 0.000 0.526 163 S N 1.443 116.837 115.700 -0.511 0.000 2.608 163 S HA 0.407 4.877 4.470 -0.000 0.000 0.261 163 S C 0.328 174.728 174.600 -0.334 0.000 1.314 163 S CA -0.654 57.317 58.200 -0.382 0.000 0.992 163 S CB -0.058 62.911 63.200 -0.386 0.000 0.935 163 S HN 0.486 nan 8.310 nan 0.000 0.564 164 R N 1.222 121.578 120.500 -0.240 0.000 3.333 164 R HA -0.187 4.153 4.340 -0.000 0.000 0.256 164 R C -0.054 176.143 176.300 -0.171 0.000 1.010 164 R CA 0.806 56.789 56.100 -0.196 0.000 0.680 164 R CB -2.550 27.614 30.300 -0.226 0.000 1.102 164 R HN 0.889 nan 8.270 nan 0.000 0.440 165 Q N -1.154 118.558 119.800 -0.147 0.000 2.489 165 Q HA -0.323 4.017 4.340 -0.000 0.000 0.259 165 Q C -0.404 175.524 176.000 -0.120 0.000 0.934 165 Q CA 1.394 57.131 55.803 -0.111 0.000 1.131 165 Q CB -0.961 27.727 28.738 -0.083 0.000 1.472 165 Q HN 0.753 nan 8.270 nan 0.000 0.560 166 Q N -2.158 117.535 119.800 -0.177 0.000 2.494 166 Q HA -0.262 4.078 4.340 -0.000 0.000 0.272 166 Q C 0.901 176.818 176.000 -0.139 0.000 1.145 166 Q CA 0.727 56.422 55.803 -0.179 0.000 0.943 166 Q CB -2.042 26.632 28.738 -0.106 0.000 1.338 166 Q HN 0.729 nan 8.270 nan 0.000 0.492 167 S N -1.526 114.079 115.700 -0.159 0.000 2.474 167 S HA 0.047 4.517 4.470 -0.000 0.000 0.235 167 S C 1.798 176.336 174.600 -0.102 0.000 0.997 167 S CA 0.615 58.743 58.200 -0.120 0.000 0.949 167 S CB 0.133 63.260 63.200 -0.122 0.000 0.766 167 S HN 0.571 nan 8.310 nan 0.000 0.517 168 A N 0.983 123.727 122.820 -0.127 0.000 2.167 168 A HA 0.416 4.736 4.320 -0.000 0.000 0.214 168 A C 1.023 178.673 177.584 0.111 0.000 1.151 168 A CA 0.045 52.085 52.037 0.006 0.000 0.735 168 A CB -0.372 18.568 19.000 -0.099 0.000 0.802 168 A HN 0.544 nan 8.150 nan 0.000 0.467 169 L N -0.045 121.195 121.223 0.029 0.000 2.468 169 L HA 0.479 4.819 4.340 -0.000 0.000 0.254 169 L C 0.192 177.094 176.870 0.053 0.000 1.171 169 L CA -0.694 54.198 54.840 0.086 0.000 0.809 169 L CB 1.199 43.301 42.059 0.071 0.000 1.155 169 L HN 0.221 nan 8.230 nan 0.000 0.473 170 V N -1.757 118.204 119.914 0.078 0.000 3.102 170 V HA 0.394 4.514 4.120 -0.000 0.000 0.312 170 V C 0.362 176.484 176.094 0.047 0.000 1.135 170 V CA -0.880 61.440 62.300 0.032 0.000 1.022 170 V CB 1.881 33.722 31.823 0.031 0.000 1.056 170 V HN 0.746 nan 8.190 nan 0.000 0.436 171 K N 1.225 121.642 120.400 0.029 0.000 2.116 171 K HA 0.068 4.388 4.320 -0.000 0.000 0.203 171 K C 0.446 177.074 176.600 0.047 0.000 1.052 171 K CA 1.658 57.965 56.287 0.034 0.000 0.952 171 K CB 0.087 32.600 32.500 0.021 0.000 0.729 171 K HN 1.042 nan 8.250 nan 0.000 0.446 172 N N -2.611 116.119 118.700 0.051 0.000 3.020 172 N HA 0.003 4.743 4.740 -0.000 0.000 0.248 172 N C 0.187 175.740 175.510 0.072 0.000 1.480 172 N CA -0.230 52.856 53.050 0.060 0.000 0.874 172 N CB 1.118 39.636 38.487 0.052 0.000 1.433 172 N HN -0.132 nan 8.380 nan 0.000 0.530 173 S N -1.172 114.575 115.700 0.079 0.000 2.383 173 S HA -0.140 4.330 4.470 -0.000 0.000 0.227 173 S C 0.839 175.493 174.600 0.090 0.000 1.026 173 S CA 1.280 59.536 58.200 0.094 0.000 0.981 173 S CB -0.579 62.679 63.200 0.097 0.000 0.818 173 S HN 0.552 nan 8.310 nan 0.000 0.472 174 D N 1.927 122.372 120.400 0.075 0.000 2.116 174 D HA -0.110 4.529 4.640 -0.000 0.000 0.193 174 D C 2.091 178.425 176.300 0.056 0.000 0.998 174 D CA 1.592 55.632 54.000 0.066 0.000 0.836 174 D CB -0.403 40.431 40.800 0.056 0.000 0.951 174 D HN 0.656 nan 8.370 nan 0.000 0.449 175 E N -0.029 120.197 120.200 0.044 0.000 2.106 175 E HA -0.057 4.292 4.350 -0.000 0.000 0.192 175 E C 2.185 178.797 176.600 0.021 0.000 0.984 175 E CA 0.809 57.222 56.400 0.020 0.000 0.806 175 E CB -0.179 29.524 29.700 0.005 0.000 0.750 175 E HN 0.272 nan 8.360 nan 0.000 0.458 176 G N 1.543 110.381 108.800 0.063 0.000 2.421 176 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 176 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 176 G C 1.606 176.601 174.900 0.159 0.000 1.171 176 G CA 0.635 45.811 45.100 0.126 0.000 0.775 176 G HN 0.114 nan 8.290 nan 0.000 0.543 177 I N 0.365 121.012 120.570 0.128 0.000 2.179 177 I HA -0.185 3.984 4.170 -0.000 0.000 0.242 177 I C 2.999 179.175 176.117 0.099 0.000 1.088 177 I CA 1.017 62.391 61.300 0.124 0.000 1.357 177 I CB -0.187 37.877 38.000 0.105 0.000 1.051 177 I HN 0.145 nan 8.210 nan 0.000 0.409 178 Q N 0.390 120.229 119.800 0.065 0.000 2.170 178 Q HA -0.215 4.125 4.340 -0.000 0.000 0.203 178 Q C 2.269 178.290 176.000 0.035 0.000 0.976 178 Q CA 1.239 57.068 55.803 0.042 0.000 0.858 178 Q CB -0.436 28.316 28.738 0.023 0.000 0.907 178 Q HN 0.504 nan 8.270 nan 0.000 0.433 179 R N 0.519 121.026 120.500 0.013 0.000 2.096 179 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 179 R C 2.215 178.586 176.300 0.120 0.000 1.127 179 R CA 1.008 57.079 56.100 -0.048 0.000 0.968 179 R CB 0.025 30.128 30.300 -0.328 0.000 0.861 179 R HN 0.053 nan 8.270 nan 0.000 0.440 180 V N 1.116 121.181 119.914 0.251 0.000 2.343 180 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 180 V C 2.235 178.417 176.094 0.146 0.000 1.051 180 V CA 1.602 64.076 62.300 0.289 0.000 1.036 180 V CB -0.316 31.663 31.823 0.259 0.000 0.654 180 V HN 0.342 nan 8.190 nan 0.000 0.451 181 L N -0.636 120.643 121.223 0.094 0.000 2.179 181 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 181 L C 2.397 179.290 176.870 0.038 0.000 1.096 181 L CA 1.474 56.343 54.840 0.048 0.000 0.779 181 L CB -0.527 41.554 42.059 0.036 0.000 0.922 181 L HN 0.321 nan 8.230 nan 0.000 0.443 182 T N -1.906 112.674 114.554 0.044 0.000 3.044 182 T HA 0.029 4.379 4.350 -0.000 0.000 0.255 182 T C 0.818 175.542 174.700 0.041 0.000 1.073 182 T CA 0.921 63.039 62.100 0.030 0.000 1.125 182 T CB 0.103 68.980 68.868 0.015 0.000 0.908 182 T HN 0.463 nan 8.240 nan 0.000 0.480 183 T N -0.799 113.798 114.554 0.072 0.000 2.858 183 T HA 0.483 4.833 4.350 -0.000 0.000 0.285 183 T C -1.387 173.411 174.700 0.164 0.000 1.052 183 T CA -0.838 61.319 62.100 0.095 0.000 1.009 183 T CB 1.817 70.730 68.868 0.075 0.000 1.241 183 T HN -0.242 nan 8.240 nan 0.000 0.542 184 D N 0.862 121.374 120.400 0.187 0.000 2.517 184 D HA 0.304 4.944 4.640 -0.000 0.000 0.220 184 D C -1.533 174.988 176.300 0.367 0.000 1.158 184 D CA -0.014 54.143 54.000 0.261 0.000 0.992 184 D CB -0.826 40.095 40.800 0.201 0.000 1.058 184 D HN 0.510 nan 8.370 nan 0.000 0.516 185 Y N 1.290 121.754 120.300 0.273 0.000 2.470 185 Y HA 0.568 5.118 4.550 -0.000 0.000 0.341 185 Y C -1.471 174.609 175.900 0.301 0.000 1.021 185 Y CA -1.076 57.156 58.100 0.220 0.000 1.025 185 Y CB 1.537 40.087 38.460 0.148 0.000 1.266 185 Y HN 0.231 nan 8.280 nan 0.000 0.448 186 A N 5.390 127.988 122.820 -0.370 0.000 2.337 186 A HA 0.727 5.046 4.320 -0.000 0.000 0.329 186 A C -2.211 175.059 177.584 -0.523 0.000 1.146 186 A CA -0.677 51.195 52.037 -0.276 0.000 0.800 186 A CB 1.264 20.020 19.000 -0.407 0.000 1.220 186 A HN 0.711 nan 8.150 nan 0.000 0.472 187 L N 2.972 124.095 121.223 -0.167 0.000 2.313 187 L HA 0.500 4.840 4.340 -0.000 0.000 0.283 187 L C -1.062 175.806 176.870 -0.002 0.000 1.013 187 L CA -0.508 54.301 54.840 -0.052 0.000 0.816 187 L CB 1.314 43.474 42.059 0.168 0.000 1.236 187 L HN 0.565 nan 8.230 nan 0.000 0.419 188 L N 7.040 128.262 121.223 -0.000 0.000 2.290 188 L HA 0.520 4.860 4.340 -0.000 0.000 0.284 188 L C 0.050 176.974 176.870 0.089 0.000 1.078 188 L CA 0.105 54.968 54.840 0.037 0.000 0.815 188 L CB 0.811 42.873 42.059 0.005 0.000 1.162 188 L HN 0.914 nan 8.230 nan 0.000 0.435 189 M N 1.380 121.025 119.600 0.076 0.000 2.833 189 M HA 0.490 4.970 4.480 -0.000 0.000 0.270 189 M C -1.037 175.288 176.300 0.041 0.000 1.209 189 M CA -0.924 54.421 55.300 0.075 0.000 0.826 189 M CB 2.267 34.926 32.600 0.098 0.000 1.657 189 M HN 0.274 nan 8.290 nan 0.000 0.492 190 E N 1.286 121.511 120.200 0.043 0.000 2.415 190 E HA 0.107 4.457 4.350 -0.000 0.000 0.262 190 E C 0.774 177.404 176.600 0.051 0.000 1.038 190 E CA 0.472 56.884 56.400 0.020 0.000 0.921 190 E CB 1.096 30.831 29.700 0.058 0.000 0.950 190 E HN 0.775 nan 8.360 nan 0.000 0.438 191 S N 1.166 116.866 115.700 -0.000 0.000 2.423 191 S HA -0.187 4.283 4.470 -0.000 0.000 0.231 191 S C 1.888 176.536 174.600 0.080 0.000 1.014 191 S CA 1.468 59.677 58.200 0.015 0.000 0.965 191 S CB -0.528 62.643 63.200 -0.049 0.000 0.785 191 S HN 0.688 nan 8.310 nan 0.000 0.495 192 T N 0.410 115.033 114.554 0.114 0.000 2.746 192 T HA -0.056 4.294 4.350 -0.000 0.000 0.267 192 T C 2.004 176.993 174.700 0.483 0.000 1.039 192 T CA 1.564 63.830 62.100 0.276 0.000 1.142 192 T CB -0.977 68.121 68.868 0.382 0.000 0.866 192 T HN 0.409 nan 8.240 nan 0.000 0.444 193 S N 1.551 117.457 115.700 0.342 0.000 2.368 193 S HA 0.105 4.574 4.470 -0.000 0.000 0.224 193 S C 2.034 176.802 174.600 0.280 0.000 1.029 193 S CA 1.013 59.390 58.200 0.295 0.000 0.988 193 S CB -0.511 62.812 63.200 0.204 0.000 0.838 193 S HN 0.470 nan 8.310 nan 0.000 0.462 194 I N 1.822 122.520 120.570 0.212 0.000 2.163 194 I HA -0.234 3.936 4.170 -0.000 0.000 0.243 194 I C 2.544 178.783 176.117 0.202 0.000 1.085 194 I CA 1.358 62.761 61.300 0.172 0.000 1.347 194 I CB -0.517 37.551 38.000 0.114 0.000 1.044 194 I HN 0.335 nan 8.210 nan 0.000 0.408 195 E N 0.004 120.350 120.200 0.243 0.000 2.070 195 E HA -0.309 4.041 4.350 -0.000 0.000 0.197 195 E C 2.148 178.984 176.600 0.393 0.000 1.004 195 E CA 1.871 58.443 56.400 0.286 0.000 0.805 195 E CB -0.343 29.523 29.700 0.277 0.000 0.744 195 E HN 0.490 nan 8.360 nan 0.000 0.451 196 Y N 1.014 121.515 120.300 0.336 0.000 2.224 196 Y HA -0.226 4.324 4.550 -0.000 0.000 0.289 196 Y C 2.146 178.078 175.900 0.054 0.000 1.146 196 Y CA 1.062 59.216 58.100 0.089 0.000 1.182 196 Y CB -0.104 38.278 38.460 -0.131 0.000 0.983 196 Y HN -0.165 nan 8.280 nan 0.000 0.524 197 V N -0.488 119.515 119.914 0.148 0.000 2.323 197 V HA -0.277 3.843 4.120 -0.000 0.000 0.244 197 V C 2.506 178.612 176.094 0.020 0.000 1.041 197 V CA 2.353 64.691 62.300 0.063 0.000 1.025 197 V CB -1.287 30.607 31.823 0.119 0.000 0.656 197 V HN 0.632 nan 8.190 nan 0.000 0.451 198 T N -2.586 112.002 114.554 0.058 0.000 2.915 198 T HA -0.211 4.139 4.350 -0.000 0.000 0.269 198 T C 1.786 176.493 174.700 0.011 0.000 1.071 198 T CA 0.935 63.058 62.100 0.038 0.000 1.132 198 T CB -0.293 68.608 68.868 0.056 0.000 0.878 198 T HN 0.342 nan 8.240 nan 0.000 0.479 199 Q N 1.029 120.831 119.800 0.003 0.000 2.291 199 Q HA 0.060 4.400 4.340 -0.000 0.000 0.206 199 Q C 1.986 177.940 176.000 -0.077 0.000 0.976 199 Q CA 1.097 56.883 55.803 -0.028 0.000 0.875 199 Q CB -0.122 28.602 28.738 -0.023 0.000 0.927 199 Q HN 0.636 nan 8.270 nan 0.000 0.450 200 R N -0.316 120.120 120.500 -0.106 0.000 2.437 200 R HA 0.195 4.535 4.340 -0.000 0.000 0.257 200 R C -0.102 176.164 176.300 -0.056 0.000 0.927 200 R CA -0.015 56.020 56.100 -0.109 0.000 1.078 200 R CB 0.750 30.944 30.300 -0.178 0.000 1.161 200 R HN 0.043 nan 8.270 nan 0.000 0.529 201 N N 0.137 118.817 118.700 -0.033 0.000 2.640 201 N HA 0.089 4.829 4.740 -0.000 0.000 0.262 201 N C -0.341 175.162 175.510 -0.010 0.000 1.174 201 N CA -0.230 52.811 53.050 -0.015 0.000 0.791 201 N CB 1.697 40.183 38.487 -0.001 0.000 1.279 201 N HN 0.047 nan 8.380 nan 0.000 0.535 202 C N 0.417 119.709 119.300 -0.013 0.000 2.472 202 C HA -0.052 4.408 4.460 -0.000 0.000 0.278 202 C C 2.037 177.019 174.990 -0.013 0.000 1.447 202 C CA 0.263 59.275 59.018 -0.011 0.000 1.773 202 C CB -1.779 25.954 27.740 -0.011 0.000 1.793 202 C HN 0.756 nan 8.230 nan 0.000 0.544 203 N N -0.448 118.241 118.700 -0.017 0.000 2.412 203 N HA 0.064 4.804 4.740 -0.000 0.000 0.184 203 N C 0.013 175.501 175.510 -0.038 0.000 1.101 203 N CA 0.246 53.279 53.050 -0.029 0.000 0.881 203 N CB 0.061 38.529 38.487 -0.032 0.000 0.969 203 N HN 0.175 nan 8.380 nan 0.000 0.459 204 L N 0.070 121.282 121.223 -0.018 0.000 2.352 204 L HA 0.592 4.932 4.340 -0.000 0.000 0.269 204 L C 0.241 177.118 176.870 0.011 0.000 1.034 204 L CA -0.440 54.396 54.840 -0.007 0.000 0.806 204 L CB 1.582 43.652 42.059 0.019 0.000 1.244 204 L HN 0.083 nan 8.230 nan 0.000 0.447 205 T N 0.416 114.987 114.554 0.028 0.000 2.821 205 T HA 0.294 4.644 4.350 -0.000 0.000 0.306 205 T C -1.234 173.506 174.700 0.066 0.000 1.313 205 T CA -0.534 61.591 62.100 0.042 0.000 1.012 205 T CB 1.412 70.299 68.868 0.031 0.000 1.298 205 T HN 0.584 nan 8.240 nan 0.000 0.502 206 Q N 2.508 122.342 119.800 0.056 0.000 2.304 206 Q HA 0.412 4.752 4.340 -0.000 0.000 0.260 206 Q C -0.734 175.297 176.000 0.052 0.000 0.965 206 Q CA -0.493 55.342 55.803 0.054 0.000 0.898 206 Q CB 0.431 29.191 28.738 0.037 0.000 1.196 206 Q HN 0.479 nan 8.270 nan 0.000 0.402 207 I N 4.181 124.783 120.570 0.053 0.000 2.336 207 I HA 0.396 4.566 4.170 -0.000 0.000 0.292 207 I C 0.963 177.088 176.117 0.014 0.000 0.991 207 I CA 0.616 61.941 61.300 0.042 0.000 1.227 207 I CB 0.152 38.178 38.000 0.044 0.000 1.366 207 I HN 0.975 nan 8.210 nan 0.000 0.466 208 G N 5.060 113.867 108.800 0.011 0.000 2.697 208 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.240 208 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.240 208 G C 0.138 175.038 174.900 0.000 0.000 1.346 208 G CA -0.245 44.857 45.100 0.005 0.000 0.887 208 G HN 0.985 nan 8.290 nan 0.000 0.569 209 G N -1.572 107.226 108.800 -0.003 0.000 2.736 209 G HA2 0.665 4.625 3.960 -0.000 0.000 0.229 209 G HA3 0.665 4.625 3.960 -0.000 0.000 0.229 209 G C 0.177 175.059 174.900 -0.030 0.000 1.380 209 G CA -0.709 44.382 45.100 -0.015 0.000 1.040 209 G HN 0.958 nan 8.290 nan 0.000 0.568 210 L N 0.302 121.495 121.223 -0.049 0.000 2.371 210 L HA 0.316 4.656 4.340 -0.000 0.000 0.272 210 L C 1.060 177.877 176.870 -0.088 0.000 1.124 210 L CA -0.309 54.479 54.840 -0.086 0.000 0.816 210 L CB 1.605 43.600 42.059 -0.107 0.000 1.129 210 L HN 0.417 nan 8.230 nan 0.000 0.448 211 I N 0.588 121.062 120.570 -0.160 0.000 3.035 211 I HA -0.041 4.129 4.170 -0.000 0.000 0.271 211 I C 0.431 176.412 176.117 -0.225 0.000 1.190 211 I CA 0.562 61.751 61.300 -0.185 0.000 1.472 211 I CB 0.165 37.943 38.000 -0.369 0.000 1.116 211 I HN 0.782 nan 8.210 nan 0.000 0.443 212 D N -0.416 119.790 120.400 -0.323 0.000 2.812 212 D HA 0.306 4.946 4.640 -0.000 0.000 0.318 212 D C -0.846 175.325 176.300 -0.215 0.000 1.234 212 D CA -0.485 53.356 54.000 -0.266 0.000 0.989 212 D CB 1.343 41.862 40.800 -0.468 0.000 1.442 212 D HN -0.089 nan 8.370 nan 0.000 0.537 213 S N -1.330 114.263 115.700 -0.179 0.000 2.619 213 S HA 0.685 5.154 4.470 -0.000 0.000 0.280 213 S C -0.611 173.874 174.600 -0.191 0.000 1.150 213 S CA -0.920 57.177 58.200 -0.172 0.000 0.978 213 S CB 1.756 64.883 63.200 -0.122 0.000 1.041 213 S HN 0.825 nan 8.310 nan 0.000 0.485 214 K N 1.071 121.329 120.400 -0.235 0.000 2.469 214 K HA 0.892 5.212 4.320 -0.000 0.000 0.268 214 K C -0.557 175.845 176.600 -0.329 0.000 1.027 214 K CA -1.215 54.918 56.287 -0.257 0.000 0.893 214 K CB 1.635 33.990 32.500 -0.242 0.000 1.460 214 K HN 0.807 nan 8.250 nan 0.000 0.449 215 G N 0.413 109.011 108.800 -0.337 0.000 2.659 215 G HA2 0.511 4.471 3.960 -0.000 0.000 0.296 215 G HA3 0.511 4.471 3.960 -0.000 0.000 0.296 215 G C -1.840 172.857 174.900 -0.338 0.000 1.369 215 G CA -0.823 44.029 45.100 -0.413 0.000 0.937 215 G HN 0.464 nan 8.290 nan 0.000 0.485 216 Y N 0.149 120.153 120.300 -0.493 0.000 2.330 216 Y HA 0.616 5.166 4.550 -0.000 0.000 0.336 216 Y C 0.954 176.419 175.900 -0.726 0.000 1.036 216 Y CA -0.776 56.967 58.100 -0.595 0.000 1.125 216 Y CB 2.378 40.382 38.460 -0.759 0.000 1.194 216 Y HN 0.713 nan 8.280 nan 0.000 0.469 217 G N 1.214 109.989 108.800 -0.042 0.000 2.658 217 G HA2 0.526 4.486 3.960 -0.000 0.000 0.292 217 G HA3 0.526 4.486 3.960 -0.000 0.000 0.292 217 G C -1.580 173.665 174.900 0.575 0.000 1.320 217 G CA -0.786 44.469 45.100 0.258 0.000 0.933 217 G HN 0.410 nan 8.290 nan 0.000 0.476 218 V N 0.404 120.625 119.914 0.512 0.000 2.530 218 V HA 0.559 4.679 4.120 -0.000 0.000 0.282 218 V C 1.144 177.315 176.094 0.129 0.000 1.048 218 V CA 0.194 62.668 62.300 0.290 0.000 0.997 218 V CB 1.086 33.010 31.823 0.168 0.000 0.987 218 V HN 0.920 nan 8.190 nan 0.000 0.477 219 G N 3.085 111.856 108.800 -0.050 0.000 2.389 219 G HA2 0.680 4.640 3.960 -0.000 0.000 0.317 219 G HA3 0.680 4.640 3.960 -0.000 0.000 0.317 219 G C -0.214 174.536 174.900 -0.250 0.000 1.137 219 G CA -0.011 44.885 45.100 -0.339 0.000 0.870 219 G HN 0.874 nan 8.290 nan 0.000 0.496 220 T N -0.628 113.757 114.554 -0.282 0.000 2.864 220 T HA 0.716 5.066 4.350 -0.000 0.000 0.299 220 T C -3.163 171.407 174.700 -0.217 0.000 1.166 220 T CA -1.807 60.169 62.100 -0.206 0.000 1.007 220 T CB 2.359 71.155 68.868 -0.121 0.000 1.219 220 T HN 0.267 nan 8.240 nan 0.000 0.506 221 P HA 0.285 nan 4.420 nan 0.000 0.269 221 P C -0.092 177.147 177.300 -0.102 0.000 1.215 221 P CA -0.496 62.509 63.100 -0.159 0.000 0.780 221 P CB 0.190 31.719 31.700 -0.285 0.000 0.898 222 I N 1.423 121.961 120.570 -0.052 0.000 2.741 222 I HA 0.064 4.234 4.170 -0.000 0.000 0.288 222 I C 1.621 177.733 176.117 -0.007 0.000 1.192 222 I CA 1.393 62.674 61.300 -0.031 0.000 1.426 222 I CB -0.736 37.255 38.000 -0.015 0.000 1.367 222 I HN 0.746 nan 8.210 nan 0.000 0.563 223 G N 3.798 112.589 108.800 -0.015 0.000 2.176 223 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.232 223 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.232 223 G C 0.426 175.313 174.900 -0.021 0.000 0.986 223 G CA 0.155 45.250 45.100 -0.007 0.000 0.643 223 G HN 0.686 nan 8.290 nan 0.000 0.522 224 S N 1.479 117.157 115.700 -0.036 0.000 2.549 224 S HA 0.452 4.921 4.470 -0.000 0.000 0.286 224 S C 0.167 174.748 174.600 -0.032 0.000 1.314 224 S CA -0.119 58.063 58.200 -0.031 0.000 1.062 224 S CB 1.176 64.365 63.200 -0.018 0.000 0.865 224 S HN 0.225 nan 8.310 nan 0.000 0.498 225 P HA -0.017 nan 4.420 nan 0.000 0.229 225 P C 0.537 177.727 177.300 -0.183 0.000 1.160 225 P CA 0.907 63.916 63.100 -0.152 0.000 0.777 225 P CB -0.075 31.483 31.700 -0.238 0.000 0.814 226 Y N 0.063 120.323 120.300 -0.067 0.000 2.439 226 Y HA -0.040 4.510 4.550 -0.000 0.000 0.292 226 Y C 2.918 178.797 175.900 -0.037 0.000 1.130 226 Y CA 0.546 58.607 58.100 -0.065 0.000 1.254 226 Y CB -0.428 37.951 38.460 -0.135 0.000 1.000 226 Y HN -0.170 nan 8.280 nan 0.000 0.554 227 R N 1.044 121.602 120.500 0.098 0.000 2.080 227 R HA -0.195 4.145 4.340 -0.000 0.000 0.236 227 R C 1.182 177.527 176.300 0.074 0.000 1.137 227 R CA 2.271 58.414 56.100 0.071 0.000 0.943 227 R CB -0.573 29.749 30.300 0.037 0.000 0.846 227 R HN 0.304 nan 8.270 nan 0.000 0.431 228 D N 0.397 120.825 120.400 0.048 0.000 2.144 228 D HA -0.097 4.543 4.640 -0.000 0.000 0.200 228 D C 1.918 178.251 176.300 0.055 0.000 0.978 228 D CA 1.083 55.110 54.000 0.045 0.000 0.833 228 D CB -0.047 40.767 40.800 0.023 0.000 0.961 228 D HN 0.309 nan 8.370 nan 0.000 0.470 229 K N 0.226 120.660 120.400 0.057 0.000 2.097 229 K HA -0.032 4.288 4.320 -0.000 0.000 0.206 229 K C 2.215 178.885 176.600 0.116 0.000 1.049 229 K CA 0.602 56.937 56.287 0.080 0.000 0.933 229 K CB 0.059 32.610 32.500 0.085 0.000 0.717 229 K HN 0.172 nan 8.250 nan 0.000 0.442 230 I N 0.648 121.299 120.570 0.135 0.000 2.286 230 I HA -0.237 3.932 4.170 -0.000 0.000 0.245 230 I C 2.122 178.311 176.117 0.120 0.000 1.104 230 I CA 1.084 62.466 61.300 0.137 0.000 1.397 230 I CB -0.378 37.702 38.000 0.132 0.000 1.072 230 I HN 0.163 nan 8.210 nan 0.000 0.417 231 T N 1.447 116.067 114.554 0.110 0.000 2.665 231 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 231 T C 1.855 176.607 174.700 0.087 0.000 1.035 231 T CA 1.664 63.824 62.100 0.101 0.000 1.151 231 T CB -0.302 68.618 68.868 0.086 0.000 0.862 231 T HN 0.266 nan 8.240 nan 0.000 0.438 232 I N 1.152 121.767 120.570 0.075 0.000 2.394 232 I HA -0.112 4.058 4.170 -0.000 0.000 0.251 232 I C 2.856 179.013 176.117 0.067 0.000 1.136 232 I CA 0.881 62.219 61.300 0.063 0.000 1.425 232 I CB -0.482 37.549 38.000 0.052 0.000 1.079 232 I HN 0.177 nan 8.210 nan 0.000 0.425 233 A N 1.208 124.075 122.820 0.079 0.000 1.933 233 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 233 A C 2.312 179.941 177.584 0.074 0.000 1.175 233 A CA 1.394 53.474 52.037 0.073 0.000 0.628 233 A CB -0.713 18.338 19.000 0.084 0.000 0.814 233 A HN 0.372 nan 8.150 nan 0.000 0.444 234 I N -0.387 120.239 120.570 0.094 0.000 2.252 234 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 234 I C 2.316 178.492 176.117 0.097 0.000 1.102 234 I CA 0.968 62.337 61.300 0.115 0.000 1.385 234 I CB -0.283 37.815 38.000 0.163 0.000 1.064 234 I HN 0.293 nan 8.210 nan 0.000 0.414 235 L N 0.096 121.367 121.223 0.080 0.000 2.046 235 L HA -0.266 4.074 4.340 -0.000 0.000 0.208 235 L C 2.685 179.588 176.870 0.055 0.000 1.077 235 L CA 1.441 56.319 54.840 0.063 0.000 0.747 235 L CB -0.618 41.472 42.059 0.052 0.000 0.896 235 L HN 0.361 nan 8.230 nan 0.000 0.432 236 Q N 0.458 120.289 119.800 0.052 0.000 2.050 236 Q HA -0.223 4.117 4.340 -0.000 0.000 0.202 236 Q C 2.367 178.394 176.000 0.045 0.000 0.980 236 Q CA 1.638 57.467 55.803 0.043 0.000 0.840 236 Q CB -0.079 28.683 28.738 0.039 0.000 0.898 236 Q HN 0.499 nan 8.270 nan 0.000 0.424 237 L N 0.368 121.622 121.223 0.053 0.000 2.141 237 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 237 L C 2.731 179.643 176.870 0.069 0.000 1.094 237 L CA 1.241 56.114 54.840 0.054 0.000 0.763 237 L CB -0.441 41.649 42.059 0.053 0.000 0.908 237 L HN 0.405 nan 8.230 nan 0.000 0.437 238 Q N 0.064 119.911 119.800 0.078 0.000 2.020 238 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 238 Q C 2.108 178.143 176.000 0.058 0.000 0.982 238 Q CA 1.535 57.386 55.803 0.080 0.000 0.838 238 Q CB 0.127 28.911 28.738 0.076 0.000 0.899 238 Q HN 0.414 nan 8.270 nan 0.000 0.423 239 E N 0.683 120.910 120.200 0.044 0.000 2.110 239 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 239 E C 1.698 178.313 176.600 0.025 0.000 0.988 239 E CA 1.210 57.628 56.400 0.029 0.000 0.804 239 E CB -0.140 29.575 29.700 0.025 0.000 0.745 239 E HN 0.538 nan 8.360 nan 0.000 0.458 240 E N -0.327 119.892 120.200 0.032 0.000 2.409 240 E HA -0.030 4.320 4.350 -0.000 0.000 0.198 240 E C 1.077 177.696 176.600 0.032 0.000 1.024 240 E CA 0.465 56.881 56.400 0.028 0.000 0.861 240 E CB -0.034 29.684 29.700 0.030 0.000 0.788 240 E HN 0.403 nan 8.360 nan 0.000 0.521 241 G N 1.410 110.236 108.800 0.044 0.000 2.159 241 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.256 241 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.256 241 G C 0.872 175.838 174.900 0.109 0.000 0.977 241 G CA 0.677 45.812 45.100 0.059 0.000 0.652 241 G HN 0.242 nan 8.290 nan 0.000 0.531 242 K N -0.338 120.116 120.400 0.091 0.000 2.155 242 K HA 0.228 4.548 4.320 -0.000 0.000 0.203 242 K C 2.531 179.204 176.600 0.122 0.000 1.052 242 K CA 1.098 57.440 56.287 0.091 0.000 0.948 242 K CB -0.145 32.387 32.500 0.055 0.000 0.728 242 K HN 0.458 nan 8.250 nan 0.000 0.448 243 L N -0.101 121.208 121.223 0.143 0.000 2.083 243 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 243 L C 2.534 179.542 176.870 0.231 0.000 1.083 243 L CA 1.393 56.352 54.840 0.197 0.000 0.752 243 L CB -0.566 41.619 42.059 0.210 0.000 0.899 243 L HN 0.303 nan 8.230 nan 0.000 0.433 244 H N -0.302 118.835 119.070 0.112 0.000 2.321 244 H HA -0.239 4.317 4.556 -0.000 0.000 0.300 244 H C 2.350 177.744 175.328 0.110 0.000 1.087 244 H CA 1.987 58.088 56.048 0.089 0.000 1.319 244 H CB 0.077 29.870 29.762 0.052 0.000 1.379 244 H HN 0.084 nan 8.280 nan 0.000 0.501 245 M N 0.064 119.808 119.600 0.240 0.000 2.080 245 M HA -0.209 4.271 4.480 -0.000 0.000 0.260 245 M C 2.082 178.475 176.300 0.155 0.000 1.068 245 M CA 1.892 57.296 55.300 0.173 0.000 1.109 245 M CB -0.399 32.282 32.600 0.136 0.000 1.342 245 M HN 0.507 nan 8.290 nan 0.000 0.405 246 M N -0.199 119.522 119.600 0.201 0.000 2.117 246 M HA -0.217 4.263 4.480 -0.000 0.000 0.262 246 M C 2.073 178.720 176.300 0.579 0.000 1.065 246 M CA 1.820 57.312 55.300 0.319 0.000 1.114 246 M CB -0.500 32.187 32.600 0.145 0.000 1.361 246 M HN 0.123 nan 8.290 nan 0.000 0.408 247 K N 0.757 121.438 120.400 0.469 0.000 2.032 247 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 247 K C 1.849 178.620 176.600 0.284 0.000 1.048 247 K CA 1.508 57.972 56.287 0.296 0.000 0.927 247 K CB -0.198 32.231 32.500 -0.117 0.000 0.712 247 K HN 0.207 nan 8.250 nan 0.000 0.441 248 E N 0.613 120.868 120.200 0.093 0.000 2.058 248 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 248 E C 1.983 178.663 176.600 0.133 0.000 0.997 248 E CA 1.347 57.792 56.400 0.075 0.000 0.801 248 E CB -0.103 29.599 29.700 0.003 0.000 0.746 248 E HN 0.375 nan 8.360 nan 0.000 0.450 249 K N -0.385 120.073 120.400 0.098 0.000 2.032 249 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 249 K C 1.821 178.311 176.600 -0.183 0.000 1.048 249 K CA 1.743 57.962 56.287 -0.113 0.000 0.927 249 K CB -0.169 32.187 32.500 -0.240 0.000 0.712 249 K HN 0.110 nan 8.250 nan 0.000 0.441 250 W N -1.184 120.301 121.300 0.308 0.000 2.812 250 W HA 0.087 4.746 4.660 -0.000 0.000 0.263 250 W C 1.778 178.427 176.519 0.217 0.000 1.284 250 W CA -0.496 56.998 57.345 0.249 0.000 1.430 250 W CB 0.076 29.691 29.460 0.257 0.000 1.088 250 W HN 0.162 nan 8.180 nan 0.000 0.623 251 W N 1.474 122.937 121.300 0.272 0.000 2.872 251 W HA 0.102 4.761 4.660 -0.000 0.000 0.266 251 W C 1.141 177.682 176.519 0.036 0.000 1.276 251 W CA -0.012 57.459 57.345 0.210 0.000 1.471 251 W CB -0.119 29.432 29.460 0.152 0.000 1.071 251 W HN -0.240 nan 8.180 nan 0.000 0.619 252 R N 0.904 121.524 120.500 0.199 0.000 2.734 252 R HA 0.382 4.722 4.340 -0.000 0.000 0.266 252 R C 0.389 176.680 176.300 -0.015 0.000 1.044 252 R CA 1.115 57.260 56.100 0.075 0.000 1.128 252 R CB 0.393 30.718 30.300 0.042 0.000 1.010 252 R HN -0.098 nan 8.270 nan 0.000 0.461 253 G N 0.576 109.357 108.800 -0.032 0.000 3.259 253 G HA2 0.351 4.311 3.960 -0.000 0.000 0.178 253 G HA3 0.351 4.311 3.960 -0.000 0.000 0.178 253 G C -1.225 173.650 174.900 -0.042 0.000 1.129 253 G CA -0.360 44.699 45.100 -0.069 0.000 0.816 253 G HN 0.895 nan 8.290 nan 0.000 0.634 254 N N 0.000 118.675 118.700 -0.042 0.000 1.763 254 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 254 N CA 0.000 53.034 53.050 -0.027 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