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 2z3o_1_A DATA FIRST_RESID 2 DATA SEQUENCE RLVQLSRHSI AFPSPEGALR EPNGLLALGG DLSPARLLMA YQRGIFPWFS DATA SEQUENCE PGDPILWWSP DPRAVLWPES LHISRSMKRF HKRSPYRVTM NYAFGQVIEG DATA SEQUENCE CASDREEGTW ITRGVVEAYH RLHELGHAHS IEVWREDELV GGMYGVAQGT DATA SEQUENCE LFCGESMFSR MENASKTALL VFCEEFIGHG GKLIDCQVLN DHTASLGACE DATA SEQUENCE IPRRDYLNYL NQMRLGRLPN NFWVPRCLFS PQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.278 176.300 -0.036 0.000 0.893 2 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 2 R CB 0.000 30.282 30.300 -0.030 0.000 0.687 3 L N -0.816 120.380 121.223 -0.045 0.000 1.697 3 L HA -0.200 4.136 4.340 -0.007 0.000 0.351 3 L C -0.782 176.060 176.870 -0.047 0.000 1.100 3 L CA 1.330 56.138 54.840 -0.053 0.000 1.229 3 L CB -0.496 41.530 42.059 -0.055 0.000 0.585 3 L HN 0.589 nan 8.230 nan 0.000 0.258 4 V N 0.643 120.529 119.914 -0.047 0.000 2.903 4 V HA 0.373 4.488 4.120 -0.007 0.000 0.289 4 V C -0.946 175.117 176.094 -0.051 0.000 1.355 4 V CA -0.371 61.898 62.300 -0.051 0.000 0.953 4 V CB 1.970 33.757 31.823 -0.060 0.000 1.102 4 V HN 0.743 nan 8.190 nan 0.000 0.435 5 Q N 4.530 124.298 119.800 -0.053 0.000 2.267 5 Q HA 0.667 5.003 4.340 -0.007 0.000 0.255 5 Q C -0.767 175.180 176.000 -0.088 0.000 0.923 5 Q CA -0.181 55.593 55.803 -0.049 0.000 0.925 5 Q CB 1.479 30.194 28.738 -0.039 0.000 1.195 5 Q HN 0.799 nan 8.270 nan 0.000 0.417 6 L N 1.808 122.965 121.223 -0.111 0.000 2.454 6 L HA 0.542 4.877 4.340 -0.007 0.000 0.256 6 L C 0.017 176.814 176.870 -0.122 0.000 1.136 6 L CA -0.693 54.028 54.840 -0.197 0.000 0.804 6 L CB 1.222 43.081 42.059 -0.335 0.000 1.181 6 L HN 0.769 nan 8.230 nan 0.000 0.469 7 S N -0.589 115.035 115.700 -0.128 0.000 2.526 7 S HA 0.363 4.829 4.470 -0.007 0.000 0.293 7 S C 0.473 175.048 174.600 -0.042 0.000 1.092 7 S CA -0.931 57.237 58.200 -0.054 0.000 0.980 7 S CB 2.170 65.363 63.200 -0.012 0.000 1.048 7 S HN 0.663 nan 8.310 nan 0.000 0.483 8 R N 1.060 121.556 120.500 -0.007 0.000 2.127 8 R HA -0.203 4.133 4.340 -0.007 0.000 0.238 8 R C 1.828 178.130 176.300 0.004 0.000 1.134 8 R CA 1.841 57.939 56.100 -0.004 0.000 0.975 8 R CB -0.900 29.408 30.300 0.013 0.000 0.865 8 R HN 0.978 nan 8.270 nan 0.000 0.447 9 H N -0.047 118.985 119.070 -0.064 0.000 2.254 9 H HA -0.081 4.471 4.556 -0.007 0.000 0.294 9 H C 0.665 175.947 175.328 -0.077 0.000 1.071 9 H CA 1.867 57.878 56.048 -0.061 0.000 1.228 9 H CB -0.162 29.564 29.762 -0.059 0.000 1.358 9 H HN 0.166 nan 8.280 nan 0.000 0.495 10 S N -0.370 115.279 115.700 -0.085 0.000 2.646 10 S HA 0.319 4.785 4.470 -0.007 0.000 0.273 10 S C 0.882 175.362 174.600 -0.201 0.000 1.168 10 S CA -0.057 58.038 58.200 -0.175 0.000 1.013 10 S CB 0.652 63.808 63.200 -0.074 0.000 1.098 10 S HN 0.522 nan 8.310 nan 0.000 0.544 11 I N 0.000 120.432 120.570 -0.230 0.000 4.051 11 I HA 0.436 4.602 4.170 -0.007 0.000 0.333 11 I C -0.159 175.742 176.117 -0.361 0.000 1.399 11 I CA -0.190 60.937 61.300 -0.288 0.000 1.087 11 I CB -0.409 37.491 38.000 -0.168 0.000 1.625 11 I HN 0.490 nan 8.210 nan 0.000 0.617 12 A N 1.023 123.641 122.820 -0.337 0.000 2.279 12 A HA 0.763 5.079 4.320 -0.007 0.000 0.303 12 A C -1.233 176.077 177.584 -0.456 0.000 1.108 12 A CA -0.149 51.734 52.037 -0.256 0.000 0.830 12 A CB 0.499 19.420 19.000 -0.132 0.000 1.106 12 A HN 0.299 nan 8.150 nan 0.000 0.493 13 F N 0.652 120.500 119.950 -0.169 0.000 2.579 13 F HA 0.591 5.114 4.527 -0.006 0.000 0.324 13 F C -1.622 174.100 175.800 -0.131 0.000 1.058 13 F CA -1.529 56.353 58.000 -0.198 0.000 0.944 13 F CB 1.805 40.670 39.000 -0.225 0.000 1.245 13 F HN 0.444 nan 8.300 nan 0.000 0.477 14 P HA 0.154 nan 4.420 nan 0.000 0.278 14 P C -0.846 176.471 177.300 0.030 0.000 1.258 14 P CA -0.500 62.616 63.100 0.027 0.000 0.811 14 P CB 1.441 33.139 31.700 -0.003 0.000 1.063 15 S N 1.419 117.124 115.700 0.009 0.000 2.509 15 S HA 0.077 4.542 4.470 -0.007 0.000 0.287 15 S C -1.330 173.269 174.600 -0.002 0.000 1.248 15 S CA -0.889 57.314 58.200 0.005 0.000 1.089 15 S CB -0.422 62.779 63.200 0.001 0.000 0.900 15 S HN 0.203 nan 8.310 nan 0.000 0.496 16 P HA -0.134 nan 4.420 nan 0.000 0.217 16 P C 1.150 178.449 177.300 -0.002 0.000 1.151 16 P CA 1.016 64.111 63.100 -0.008 0.000 0.849 16 P CB 0.126 31.832 31.700 0.010 0.000 0.787 17 E N -0.912 119.291 120.200 0.005 0.000 2.331 17 E HA -0.089 4.256 4.350 -0.007 0.000 0.199 17 E C 1.964 178.562 176.600 -0.003 0.000 1.008 17 E CA 1.271 57.674 56.400 0.006 0.000 0.843 17 E CB -1.207 28.498 29.700 0.008 0.000 0.761 17 E HN 0.220 nan 8.360 nan 0.000 0.507 18 G N -0.645 108.149 108.800 -0.011 0.000 2.985 18 G HA2 0.208 4.164 3.960 -0.007 0.000 0.209 18 G HA3 0.208 4.164 3.960 -0.007 0.000 0.209 18 G C 0.603 175.485 174.900 -0.029 0.000 1.165 18 G CA 0.283 45.372 45.100 -0.018 0.000 0.776 18 G HN 0.379 nan 8.290 nan 0.000 0.541 19 A N -0.112 122.687 122.820 -0.034 0.000 2.455 19 A HA 0.517 4.833 4.320 -0.007 0.000 0.244 19 A C 0.598 178.154 177.584 -0.047 0.000 1.099 19 A CA -0.145 51.858 52.037 -0.057 0.000 0.786 19 A CB 0.235 19.199 19.000 -0.059 0.000 1.051 19 A HN 0.265 nan 8.150 nan 0.000 0.508 20 L N -0.390 120.792 121.223 -0.067 0.000 2.479 20 L HA 0.294 4.630 4.340 -0.007 0.000 0.248 20 L C 1.703 178.567 176.870 -0.011 0.000 1.205 20 L CA -0.288 54.526 54.840 -0.043 0.000 0.817 20 L CB 0.251 42.273 42.059 -0.061 0.000 1.162 20 L HN 0.855 nan 8.230 nan 0.000 0.486 21 R N -0.373 120.127 120.500 0.001 0.000 2.195 21 R HA 0.140 4.476 4.340 -0.007 0.000 0.197 21 R C -0.292 176.024 176.300 0.027 0.000 0.990 21 R CA 0.265 56.374 56.100 0.015 0.000 1.048 21 R CB 0.510 30.816 30.300 0.009 0.000 0.997 21 R HN 0.417 nan 8.270 nan 0.000 0.502 22 E N 1.196 121.410 120.200 0.024 0.000 2.361 22 E HA 0.212 4.557 4.350 -0.007 0.000 0.270 22 E C -2.592 174.030 176.600 0.037 0.000 0.911 22 E CA -1.928 54.494 56.400 0.036 0.000 0.818 22 E CB 1.416 31.130 29.700 0.023 0.000 1.332 22 E HN -0.022 nan 8.360 nan 0.000 0.402 23 P HA 0.119 nan 4.420 nan 0.000 0.271 23 P C -0.264 177.148 177.300 0.186 0.000 1.226 23 P CA -0.420 62.771 63.100 0.152 0.000 0.765 23 P CB 0.633 32.499 31.700 0.277 0.000 0.835 24 N N 2.121 120.917 118.700 0.159 0.000 2.394 24 N HA 0.003 4.738 4.740 -0.007 0.000 0.282 24 N C 1.379 177.045 175.510 0.260 0.000 1.351 24 N CA 1.796 54.929 53.050 0.138 0.000 0.936 24 N CB -0.417 38.111 38.487 0.068 0.000 1.274 24 N HN 0.800 nan 8.380 nan 0.000 0.489 25 G N 3.194 112.092 108.800 0.164 0.000 2.278 25 G HA2 -0.219 3.736 3.960 -0.007 0.000 0.210 25 G HA3 -0.219 3.736 3.960 -0.007 0.000 0.210 25 G C 0.334 175.148 174.900 -0.144 0.000 1.000 25 G CA -0.350 44.848 45.100 0.163 0.000 0.635 25 G HN 0.548 nan 8.290 nan 0.000 0.495 26 L N 1.452 122.384 121.223 -0.485 0.000 2.780 26 L HA 0.148 4.484 4.340 -0.007 0.000 0.275 26 L C 1.680 178.282 176.870 -0.447 0.000 1.153 26 L CA 0.433 54.726 54.840 -0.911 0.000 0.993 26 L CB 0.711 42.352 42.059 -0.696 0.000 1.319 26 L HN 0.412 nan 8.230 nan 0.000 0.479 27 L N 5.083 126.060 121.223 -0.409 0.000 2.445 27 L HA 0.502 4.838 4.340 -0.007 0.000 0.207 27 L C 0.460 177.266 176.870 -0.106 0.000 1.053 27 L CA 1.082 55.811 54.840 -0.184 0.000 0.841 27 L CB 0.393 42.382 42.059 -0.117 0.000 1.074 27 L HN 0.620 nan 8.230 nan 0.000 0.479 28 A N -0.619 122.166 122.820 -0.057 0.000 2.581 28 A HA 0.683 4.999 4.320 -0.007 0.000 0.290 28 A C -1.906 175.789 177.584 0.185 0.000 1.119 28 A CA -0.237 51.825 52.037 0.042 0.000 0.670 28 A CB 0.957 19.982 19.000 0.041 0.000 1.280 28 A HN 0.278 nan 8.150 nan 0.000 0.425 29 L N -1.938 119.385 121.223 0.167 0.000 2.472 29 L HA 0.941 5.277 4.340 -0.007 0.000 0.260 29 L C 0.041 177.011 176.870 0.166 0.000 0.963 29 L CA -0.039 54.916 54.840 0.193 0.000 0.829 29 L CB 1.732 43.819 42.059 0.047 0.000 1.348 29 L HN 2.496 nan 8.230 nan 0.000 0.408 30 G N 0.522 109.448 108.800 0.209 0.000 2.396 30 G HA2 0.434 4.389 3.960 -0.007 0.000 0.254 30 G HA3 0.434 4.389 3.960 -0.007 0.000 0.254 30 G C 0.159 175.194 174.900 0.224 0.000 1.248 30 G CA -0.109 45.071 45.100 0.133 0.000 1.033 30 G HN 2.468 nan 8.290 nan 0.000 0.502 31 G N -0.393 108.458 108.800 0.085 0.000 2.514 31 G HA2 0.403 4.359 3.960 -0.007 0.000 0.265 31 G HA3 0.403 4.359 3.960 -0.007 0.000 0.265 31 G C -0.025 174.954 174.900 0.132 0.000 1.150 31 G CA 1.507 46.648 45.100 0.067 0.000 0.959 31 G HN 2.793 nan 8.290 nan 0.000 0.556 32 D N -2.168 118.362 120.400 0.216 0.000 2.946 32 D HA 0.569 5.205 4.640 -0.007 0.000 0.337 32 D C 0.154 176.658 176.300 0.340 0.000 1.332 32 D CA -0.682 53.444 54.000 0.209 0.000 0.935 32 D CB 0.276 41.149 40.800 0.121 0.000 1.440 32 D HN 0.722 nan 8.370 nan 0.000 0.540 33 L N 0.685 122.064 121.223 0.260 0.000 3.154 33 L HA 0.354 4.690 4.340 -0.007 0.000 0.266 33 L C 0.107 177.092 176.870 0.192 0.000 1.300 33 L CA -0.580 54.433 54.840 0.289 0.000 1.028 33 L CB 0.136 42.353 42.059 0.263 0.000 1.412 33 L HN 0.470 nan 8.230 nan 0.000 0.564 34 S N -1.437 114.359 115.700 0.161 0.000 2.572 34 S HA 0.210 4.676 4.470 -0.007 0.000 0.279 34 S C -1.658 172.997 174.600 0.092 0.000 1.341 34 S CA -0.961 57.299 58.200 0.099 0.000 1.043 34 S CB 0.959 64.200 63.200 0.068 0.000 0.887 34 S HN -0.015 nan 8.310 nan 0.000 0.516 35 P HA -0.248 nan 4.420 nan 0.000 0.217 35 P C 1.694 179.011 177.300 0.028 0.000 1.162 35 P CA 2.363 65.479 63.100 0.026 0.000 0.901 35 P CB -0.250 31.462 31.700 0.019 0.000 0.793 36 A N -0.406 122.431 122.820 0.029 0.000 1.851 36 A HA -0.273 4.043 4.320 -0.007 0.000 0.216 36 A C 2.436 180.057 177.584 0.062 0.000 1.195 36 A CA 2.210 54.261 52.037 0.023 0.000 0.622 36 A CB -1.384 17.620 19.000 0.006 0.000 0.831 36 A HN 0.045 nan 8.150 nan 0.000 0.444 37 R N -0.629 119.918 120.500 0.079 0.000 2.096 37 R HA -0.072 4.263 4.340 -0.007 0.000 0.235 37 R C 2.129 178.596 176.300 0.279 0.000 1.127 37 R CA 1.480 57.652 56.100 0.120 0.000 0.968 37 R CB -0.385 29.945 30.300 0.049 0.000 0.861 37 R HN 0.554 nan 8.270 nan 0.000 0.440 38 L N 0.391 121.787 121.223 0.288 0.000 1.994 38 L HA -0.218 4.117 4.340 -0.007 0.000 0.208 38 L C 2.353 179.411 176.870 0.314 0.000 1.071 38 L CA 0.851 55.909 54.840 0.363 0.000 0.745 38 L CB -0.337 41.858 42.059 0.225 0.000 0.892 38 L HN 0.251 nan 8.230 nan 0.000 0.431 39 L N -0.943 120.386 121.223 0.176 0.000 2.079 39 L HA -0.256 4.080 4.340 -0.007 0.000 0.210 39 L C 2.406 179.355 176.870 0.131 0.000 1.081 39 L CA 1.760 56.665 54.840 0.109 0.000 0.752 39 L CB -0.565 41.438 42.059 -0.093 0.000 0.896 39 L HN 0.291 nan 8.230 nan 0.000 0.433 40 M N -0.916 118.760 119.600 0.127 0.000 2.175 40 M HA -0.080 4.395 4.480 -0.007 0.000 0.264 40 M C 2.205 178.516 176.300 0.018 0.000 1.063 40 M CA 1.880 57.252 55.300 0.121 0.000 1.119 40 M CB -0.714 32.003 32.600 0.196 0.000 1.377 40 M HN 0.211 nan 8.290 nan 0.000 0.415 41 A N -0.925 121.837 122.820 -0.096 0.000 1.883 41 A HA -0.207 4.109 4.320 -0.007 0.000 0.217 41 A C 2.037 179.428 177.584 -0.321 0.000 1.186 41 A CA 1.887 53.572 52.037 -0.587 0.000 0.624 41 A CB -1.361 17.372 19.000 -0.444 0.000 0.822 41 A HN 0.597 nan 8.150 nan 0.000 0.444 42 Y N 0.025 120.340 120.300 0.025 0.000 2.181 42 Y HA -0.224 4.322 4.550 -0.008 0.000 0.288 42 Y C 2.770 178.705 175.900 0.058 0.000 1.146 42 Y CA 1.800 59.950 58.100 0.082 0.000 1.164 42 Y CB -0.498 38.014 38.460 0.087 0.000 0.982 42 Y HN 0.410 nan 8.280 nan 0.000 0.515 43 Q N -0.380 119.510 119.800 0.149 0.000 2.112 43 Q HA -0.241 4.095 4.340 -0.007 0.000 0.206 43 Q C 1.875 177.906 176.000 0.051 0.000 0.987 43 Q CA 1.603 57.463 55.803 0.096 0.000 0.858 43 Q CB -0.173 28.605 28.738 0.068 0.000 0.905 43 Q HN 0.247 nan 8.270 nan 0.000 0.420 44 R N -0.859 119.634 120.500 -0.010 0.000 2.310 44 R HA 0.079 4.415 4.340 -0.007 0.000 0.202 44 R C 0.673 176.966 176.300 -0.011 0.000 0.933 44 R CA 0.670 56.746 56.100 -0.040 0.000 1.054 44 R CB 0.124 30.351 30.300 -0.121 0.000 0.985 44 R HN 0.401 nan 8.270 nan 0.000 0.489 45 G N 0.608 109.447 108.800 0.065 0.000 2.198 45 G HA2 -0.275 3.680 3.960 -0.007 0.000 0.257 45 G HA3 -0.275 3.680 3.960 -0.007 0.000 0.257 45 G C -0.039 174.919 174.900 0.096 0.000 1.042 45 G CA 0.203 45.437 45.100 0.224 0.000 0.791 45 G HN 0.287 nan 8.290 nan 0.000 0.502 46 I N -0.218 120.289 120.570 -0.105 0.000 2.569 46 I HA 0.802 4.968 4.170 -0.007 0.000 0.296 46 I C 0.108 176.100 176.117 -0.208 0.000 1.028 46 I CA -1.469 59.697 61.300 -0.223 0.000 1.082 46 I CB 1.692 39.424 38.000 -0.447 0.000 1.264 46 I HN 0.187 nan 8.210 nan 0.000 0.429 47 F N 4.926 124.857 119.950 -0.032 0.000 2.599 47 F HA 0.804 5.326 4.527 -0.008 0.000 0.311 47 F C -3.088 172.814 175.800 0.169 0.000 1.076 47 F CA -2.943 55.016 58.000 -0.068 0.000 0.937 47 F CB 1.173 40.108 39.000 -0.107 0.000 1.282 47 F HN 0.072 nan 8.300 nan 0.000 0.460 48 P HA 0.266 nan 4.420 nan 0.000 0.288 48 P C -1.776 175.642 177.300 0.197 0.000 1.267 48 P CA 0.035 63.108 63.100 -0.045 0.000 0.815 48 P CB 1.613 33.111 31.700 -0.337 0.000 0.989 49 W N 6.029 127.347 121.300 0.030 0.000 3.775 49 W HA 0.499 5.156 4.660 -0.005 0.000 0.315 49 W C -2.182 174.372 176.519 0.059 0.000 1.169 49 W CA -0.288 56.761 57.345 -0.493 0.000 1.266 49 W CB 0.983 30.008 29.460 -0.725 0.000 1.269 49 W HN 0.399 nan 8.180 nan 0.000 0.471 50 F N 3.043 122.564 119.950 -0.715 0.000 2.688 50 F HA 0.635 5.158 4.527 -0.007 0.000 0.308 50 F C -0.464 175.021 175.800 -0.525 0.000 1.117 50 F CA -1.160 56.618 58.000 -0.369 0.000 0.976 50 F CB 0.483 39.476 39.000 -0.011 0.000 1.291 50 F HN 0.229 nan 8.300 nan 0.000 0.439 51 S N 0.789 116.351 115.700 -0.230 0.000 2.580 51 S HA 0.600 5.066 4.470 -0.007 0.000 0.274 51 S C -2.811 171.809 174.600 0.034 0.000 1.329 51 S CA -1.197 56.911 58.200 -0.154 0.000 1.036 51 S CB 0.747 63.959 63.200 0.020 0.000 0.919 51 S HN 0.524 nan 8.310 nan 0.000 0.515 52 P HA 0.213 nan 4.420 nan 0.000 0.260 52 P C 1.150 178.500 177.300 0.083 0.000 1.172 52 P CA 1.546 64.669 63.100 0.038 0.000 0.760 52 P CB 0.106 31.792 31.700 -0.023 0.000 0.773 53 G N 2.439 111.309 108.800 0.116 0.000 2.349 53 G HA2 -0.179 3.776 3.960 -0.007 0.000 0.213 53 G HA3 -0.179 3.776 3.960 -0.007 0.000 0.213 53 G C 0.153 175.113 174.900 0.101 0.000 1.044 53 G CA -0.298 44.855 45.100 0.089 0.000 0.633 53 G HN 0.493 nan 8.290 nan 0.000 0.506 54 D N 2.769 123.259 120.400 0.149 0.000 2.377 54 D HA 0.497 5.133 4.640 -0.007 0.000 0.245 54 D C -1.645 174.686 176.300 0.052 0.000 1.196 54 D CA -0.502 53.576 54.000 0.130 0.000 0.962 54 D CB 0.925 41.844 40.800 0.198 0.000 1.127 54 D HN 0.294 nan 8.370 nan 0.000 0.471 55 P HA 0.262 nan 4.420 nan 0.000 0.279 55 P C -0.224 176.834 177.300 -0.403 0.000 1.252 55 P CA -0.545 62.460 63.100 -0.158 0.000 0.811 55 P CB 0.696 32.355 31.700 -0.068 0.000 1.035 56 I N 0.526 120.688 120.570 -0.679 0.000 2.845 56 I HA -0.088 4.078 4.170 -0.007 0.000 0.296 56 I C 0.718 176.587 176.117 -0.414 0.000 1.216 56 I CA 1.115 61.785 61.300 -1.049 0.000 1.438 56 I CB -0.662 36.984 38.000 -0.591 0.000 1.342 56 I HN 0.111 nan 8.210 nan 0.000 0.577 57 L N 5.558 126.628 121.223 -0.255 0.000 2.386 57 L HA 0.492 4.827 4.340 -0.007 0.000 0.271 57 L C -1.241 175.536 176.870 -0.156 0.000 0.993 57 L CA -0.668 54.168 54.840 -0.008 0.000 0.819 57 L CB 1.579 43.865 42.059 0.378 0.000 1.294 57 L HN 0.552 nan 8.230 nan 0.000 0.414 58 W N 1.303 122.534 121.300 -0.116 0.000 2.606 58 W HA 0.572 5.227 4.660 -0.007 0.000 0.332 58 W C -0.991 175.207 176.519 -0.536 0.000 1.052 58 W CA -0.196 57.084 57.345 -0.108 0.000 1.223 58 W CB 1.435 30.898 29.460 0.006 0.000 1.383 58 W HN 0.286 nan 8.180 nan 0.000 0.524 59 W N 0.822 121.886 121.300 -0.394 0.000 2.962 59 W HA 0.624 5.280 4.660 -0.007 0.000 0.341 59 W C -0.295 175.793 176.519 -0.717 0.000 1.155 59 W CA -1.256 55.706 57.345 -0.639 0.000 1.165 59 W CB 1.986 30.881 29.460 -0.941 0.000 1.435 59 W HN 0.097 nan 8.180 nan 0.000 0.546 60 S N 2.822 118.439 115.700 -0.138 0.000 2.548 60 S HA 0.287 4.753 4.470 -0.007 0.000 0.168 60 S C -2.725 171.898 174.600 0.038 0.000 1.068 60 S CA -0.883 57.288 58.200 -0.048 0.000 1.129 60 S CB 0.211 63.390 63.200 -0.036 0.000 1.435 60 S HN 0.180 nan 8.310 nan 0.000 0.410 61 P HA 0.399 nan 4.420 nan 0.000 0.274 61 P C -1.084 176.246 177.300 0.051 0.000 1.246 61 P CA -0.071 63.081 63.100 0.087 0.000 0.795 61 P CB 0.699 32.453 31.700 0.091 0.000 1.006 62 D N 1.059 121.485 120.400 0.043 0.000 2.602 62 D HA 0.312 4.948 4.640 -0.007 0.000 0.245 62 D C -2.394 173.923 176.300 0.029 0.000 1.325 62 D CA -2.010 52.014 54.000 0.039 0.000 0.952 62 D CB 1.321 42.146 40.800 0.041 0.000 1.317 62 D HN 0.178 nan 8.370 nan 0.000 0.577 63 P HA 0.328 nan 4.420 nan 0.000 0.275 63 P C -0.514 176.789 177.300 0.004 0.000 1.266 63 P CA -0.588 62.530 63.100 0.031 0.000 0.793 63 P CB 1.059 32.779 31.700 0.034 0.000 1.074 64 R N 0.071 120.567 120.500 -0.008 0.000 2.445 64 R HA 0.611 4.947 4.340 -0.007 0.000 0.308 64 R C -0.653 175.582 176.300 -0.109 0.000 0.961 64 R CA -0.615 55.422 56.100 -0.105 0.000 0.862 64 R CB 0.663 30.825 30.300 -0.230 0.000 1.144 64 R HN 0.585 nan 8.270 nan 0.000 0.447 65 A N 3.204 125.937 122.820 -0.145 0.000 2.440 65 A HA 0.548 4.863 4.320 -0.007 0.000 0.251 65 A C -0.729 176.764 177.584 -0.153 0.000 1.089 65 A CA -0.251 51.712 52.037 -0.124 0.000 0.779 65 A CB 0.666 19.583 19.000 -0.138 0.000 1.022 65 A HN 0.513 nan 8.150 nan 0.000 0.492 66 V N 2.216 122.061 119.914 -0.115 0.000 3.087 66 V HA 0.535 4.650 4.120 -0.007 0.000 0.306 66 V C -1.401 174.584 176.094 -0.181 0.000 1.187 66 V CA -0.551 61.646 62.300 -0.170 0.000 0.999 66 V CB 2.158 33.864 31.823 -0.196 0.000 1.049 66 V HN 0.926 nan 8.190 nan 0.000 0.431 67 L N 2.922 124.007 121.223 -0.230 0.000 2.406 67 L HA 0.620 4.956 4.340 -0.007 0.000 0.270 67 L C -1.465 175.311 176.870 -0.157 0.000 0.982 67 L CA -0.171 54.591 54.840 -0.130 0.000 0.843 67 L CB 1.369 43.405 42.059 -0.038 0.000 1.225 67 L HN 0.666 nan 8.230 nan 0.000 0.412 68 W N 7.681 129.009 121.300 0.048 0.000 2.419 68 W HA 0.327 4.981 4.660 -0.011 0.000 0.312 68 W C -1.285 175.272 176.519 0.065 0.000 1.323 68 W CA -1.190 56.181 57.345 0.044 0.000 1.293 68 W CB 0.403 29.869 29.460 0.010 0.000 1.324 68 W HN 0.527 nan 8.180 nan 0.000 0.512 69 P HA -0.306 nan 4.420 nan 0.000 0.217 69 P C 1.017 178.414 177.300 0.161 0.000 1.158 69 P CA 2.142 65.373 63.100 0.218 0.000 0.887 69 P CB 0.348 32.211 31.700 0.270 0.000 0.792 70 E N -1.039 119.256 120.200 0.159 0.000 2.268 70 E HA -0.048 4.298 4.350 -0.007 0.000 0.195 70 E C 1.463 178.120 176.600 0.095 0.000 0.995 70 E CA 0.914 57.372 56.400 0.096 0.000 0.836 70 E CB -1.046 28.692 29.700 0.063 0.000 0.763 70 E HN 0.170 nan 8.360 nan 0.000 0.491 71 S N 0.481 116.268 115.700 0.145 0.000 2.634 71 S HA 0.154 4.620 4.470 -0.007 0.000 0.221 71 S C 0.273 174.950 174.600 0.128 0.000 0.952 71 S CA -0.529 57.751 58.200 0.133 0.000 0.930 71 S CB -0.223 63.081 63.200 0.173 0.000 0.780 71 S HN 0.178 nan 8.310 nan 0.000 0.498 72 L N 3.873 125.159 121.223 0.105 0.000 2.584 72 L HA 0.080 4.416 4.340 -0.007 0.000 0.272 72 L C 0.234 177.149 176.870 0.075 0.000 1.195 72 L CA 0.494 55.381 54.840 0.078 0.000 0.920 72 L CB -0.087 41.999 42.059 0.045 0.000 1.173 72 L HN 0.248 nan 8.230 nan 0.000 0.489 73 H N 6.768 125.838 119.070 -0.001 0.000 2.620 73 H HA 0.332 4.890 4.556 0.003 0.000 0.313 73 H C -0.957 174.360 175.328 -0.018 0.000 1.075 73 H CA -0.351 55.694 56.048 -0.005 0.000 1.397 73 H CB 0.767 30.525 29.762 -0.006 0.000 1.446 73 H HN 0.670 nan 8.280 nan 0.000 0.493 74 I N 5.212 125.460 120.570 -0.536 0.000 2.411 74 I HA 0.012 4.178 4.170 -0.007 0.000 0.284 74 I C 0.580 176.435 176.117 -0.437 0.000 1.012 74 I CA -0.550 60.542 61.300 -0.347 0.000 1.119 74 I CB 1.421 39.310 38.000 -0.185 0.000 1.261 74 I HN 0.591 nan 8.210 nan 0.000 0.448 75 S N 5.687 121.232 115.700 -0.259 0.000 2.563 75 S HA 0.013 4.478 4.470 -0.007 0.000 0.269 75 S C 1.394 175.953 174.600 -0.069 0.000 1.364 75 S CA -0.143 57.995 58.200 -0.104 0.000 1.010 75 S CB 0.669 63.877 63.200 0.014 0.000 0.877 75 S HN 0.825 nan 8.310 nan 0.000 0.549 76 R N 0.815 121.305 120.500 -0.017 0.000 2.090 76 R HA -0.047 4.288 4.340 -0.007 0.000 0.228 76 R C 2.204 178.520 176.300 0.027 0.000 1.110 76 R CA 1.497 57.598 56.100 0.003 0.000 0.973 76 R CB -1.050 29.260 30.300 0.017 0.000 0.869 76 R HN 0.757 nan 8.270 nan 0.000 0.440 77 S N 0.534 116.254 115.700 0.033 0.000 2.428 77 S HA -0.104 4.361 4.470 -0.007 0.000 0.230 77 S C 1.944 176.594 174.600 0.084 0.000 1.014 77 S CA 0.862 59.096 58.200 0.057 0.000 0.957 77 S CB -0.082 63.146 63.200 0.045 0.000 0.784 77 S HN 0.334 nan 8.310 nan 0.000 0.499 78 M N 1.864 121.489 119.600 0.042 0.000 2.200 78 M HA 0.194 4.670 4.480 -0.007 0.000 0.265 78 M C 1.799 178.178 176.300 0.133 0.000 1.066 78 M CA 1.501 56.827 55.300 0.044 0.000 1.127 78 M CB -0.518 32.061 32.600 -0.035 0.000 1.379 78 M HN 0.176 nan 8.290 nan 0.000 0.420 79 K N -0.574 119.875 120.400 0.082 0.000 2.057 79 K HA -0.097 4.218 4.320 -0.007 0.000 0.207 79 K C 2.197 178.877 176.600 0.134 0.000 1.049 79 K CA 1.399 57.746 56.287 0.100 0.000 0.931 79 K CB -0.231 32.296 32.500 0.045 0.000 0.714 79 K HN 0.358 nan 8.250 nan 0.000 0.440 80 R N -0.063 120.507 120.500 0.118 0.000 2.083 80 R HA -0.147 4.188 4.340 -0.007 0.000 0.237 80 R C 2.269 178.653 176.300 0.140 0.000 1.137 80 R CA 1.670 57.833 56.100 0.104 0.000 0.951 80 R CB -0.425 29.930 30.300 0.091 0.000 0.851 80 R HN 0.213 nan 8.270 nan 0.000 0.434 81 F N 0.568 120.537 119.950 0.033 0.000 2.075 81 F HA -0.254 4.270 4.527 -0.006 0.000 0.297 81 F C 2.529 178.367 175.800 0.062 0.000 1.113 81 F CA 2.018 60.037 58.000 0.032 0.000 1.218 81 F CB -0.325 38.696 39.000 0.035 0.000 0.984 81 F HN 0.080 nan 8.300 nan 0.000 0.472 82 H N 0.664 119.909 119.070 0.292 0.000 2.421 82 H HA -0.151 4.401 4.556 -0.007 0.000 0.298 82 H C 2.249 177.608 175.328 0.051 0.000 1.087 82 H CA 2.051 58.178 56.048 0.133 0.000 1.330 82 H CB -0.353 29.443 29.762 0.056 0.000 1.388 82 H HN 0.324 nan 8.280 nan 0.000 0.526 83 K N 0.240 120.637 120.400 -0.005 0.000 2.152 83 K HA -0.117 4.199 4.320 -0.007 0.000 0.206 83 K C 0.927 177.476 176.600 -0.085 0.000 1.048 83 K CA 1.468 57.721 56.287 -0.057 0.000 0.933 83 K CB 0.118 32.617 32.500 -0.002 0.000 0.721 83 K HN 0.257 nan 8.250 nan 0.000 0.447 84 R N 0.331 120.756 120.500 -0.124 0.000 2.652 84 R HA 0.145 4.481 4.340 -0.007 0.000 0.372 84 R C -0.325 175.810 176.300 -0.274 0.000 1.104 84 R CA -0.224 55.776 56.100 -0.167 0.000 1.072 84 R CB 1.137 31.337 30.300 -0.166 0.000 1.367 84 R HN -0.005 nan 8.270 nan 0.000 0.577 85 S N 2.303 117.863 115.700 -0.232 0.000 2.599 85 S HA -0.007 4.459 4.470 -0.007 0.000 0.303 85 S C -1.362 173.108 174.600 -0.216 0.000 1.267 85 S CA -0.655 57.395 58.200 -0.252 0.000 1.055 85 S CB 0.565 63.869 63.200 0.173 0.000 0.790 85 S HN 0.221 nan 8.310 nan 0.000 0.500 86 P HA 0.220 nan 4.420 nan 0.000 0.272 86 P C -0.864 176.335 177.300 -0.168 0.000 1.408 86 P CA -0.012 62.889 63.100 -0.332 0.000 0.996 86 P CB -0.096 31.311 31.700 -0.487 0.000 1.481 87 Y N -0.023 120.401 120.300 0.207 0.000 2.528 87 Y HA 0.566 5.111 4.550 -0.008 0.000 0.335 87 Y C 0.966 177.077 175.900 0.351 0.000 1.093 87 Y CA -1.312 56.944 58.100 0.260 0.000 1.134 87 Y CB 2.261 40.872 38.460 0.252 0.000 1.253 87 Y HN -0.316 nan 8.280 nan 0.000 0.478 88 R N 1.116 121.924 120.500 0.513 0.000 2.637 88 R HA 0.751 5.086 4.340 -0.007 0.000 0.291 88 R C -2.116 174.437 176.300 0.421 0.000 0.963 88 R CA -0.637 55.719 56.100 0.427 0.000 0.901 88 R CB 1.572 32.063 30.300 0.319 0.000 1.160 88 R HN 0.535 nan 8.270 nan 0.000 0.457 89 V N 3.323 123.466 119.914 0.381 0.000 2.540 89 V HA 0.474 4.589 4.120 -0.007 0.000 0.302 89 V C -0.120 176.057 176.094 0.138 0.000 1.035 89 V CA -0.621 61.819 62.300 0.234 0.000 0.873 89 V CB 1.744 33.695 31.823 0.213 0.000 0.992 89 V HN 1.028 nan 8.190 nan 0.000 0.428 90 T N 1.826 116.413 114.554 0.054 0.000 2.907 90 T HA 0.795 5.141 4.350 -0.007 0.000 0.290 90 T C -0.632 174.062 174.700 -0.011 0.000 1.066 90 T CA -0.792 61.222 62.100 -0.144 0.000 1.012 90 T CB 2.210 70.623 68.868 -0.759 0.000 1.184 90 T HN 0.605 nan 8.240 nan 0.000 0.522 91 M N 1.993 121.623 119.600 0.050 0.000 2.321 91 M HA 0.406 4.882 4.480 -0.007 0.000 0.315 91 M C -0.568 175.945 176.300 0.355 0.000 1.052 91 M CA -0.325 55.089 55.300 0.190 0.000 0.936 91 M CB 0.927 33.600 32.600 0.122 0.000 1.639 91 M HN 0.853 nan 8.290 nan 0.000 0.433 92 N N 2.967 121.908 118.700 0.402 0.000 2.696 92 N HA -0.252 4.484 4.740 -0.007 0.000 0.249 92 N C -0.319 175.493 175.510 0.503 0.000 1.090 92 N CA 1.012 54.345 53.050 0.472 0.000 0.716 92 N CB -1.352 37.459 38.487 0.540 0.000 1.020 92 N HN 0.686 nan 8.380 nan 0.000 0.548 93 Y N -0.530 119.941 120.300 0.286 0.000 2.269 93 Y HA 0.233 4.779 4.550 -0.007 0.000 0.294 93 Y C 1.626 177.701 175.900 0.292 0.000 1.120 93 Y CA 1.377 59.652 58.100 0.292 0.000 1.159 93 Y CB 0.395 39.097 38.460 0.404 0.000 1.024 93 Y HN 0.260 nan 8.280 nan 0.000 0.532 94 A N -1.427 121.661 122.820 0.448 0.000 3.453 94 A HA 0.220 4.536 4.320 -0.007 0.000 0.262 94 A C 0.544 178.197 177.584 0.115 0.000 1.026 94 A CA -0.568 51.646 52.037 0.296 0.000 0.938 94 A CB -1.299 17.927 19.000 0.377 0.000 1.246 94 A HN 0.327 nan 8.150 nan 0.000 0.546 95 F N 1.403 121.286 119.950 -0.112 0.000 2.063 95 F HA -0.158 4.365 4.527 -0.007 0.000 0.298 95 F C 2.137 177.784 175.800 -0.255 0.000 1.109 95 F CA 2.997 60.788 58.000 -0.349 0.000 1.212 95 F CB -0.173 38.218 39.000 -1.014 0.000 0.973 95 F HN 0.440 nan 8.300 nan 0.000 0.480 96 G N -0.991 107.871 108.800 0.104 0.000 2.475 96 G HA2 -0.295 3.660 3.960 -0.007 0.000 0.220 96 G HA3 -0.295 3.660 3.960 -0.007 0.000 0.220 96 G C 1.485 176.314 174.900 -0.118 0.000 1.125 96 G CA 1.023 46.191 45.100 0.112 0.000 0.755 96 G HN 0.488 nan 8.290 nan 0.000 0.565 97 Q N -0.663 119.068 119.800 -0.114 0.000 2.163 97 Q HA 0.075 4.411 4.340 -0.007 0.000 0.198 97 Q C 2.860 178.650 176.000 -0.349 0.000 0.954 97 Q CA 0.628 56.331 55.803 -0.167 0.000 0.851 97 Q CB 0.054 28.772 28.738 -0.034 0.000 0.928 97 Q HN 0.385 nan 8.270 nan 0.000 0.459 98 V N 1.136 120.828 119.914 -0.370 0.000 2.295 98 V HA -0.268 3.848 4.120 -0.007 0.000 0.246 98 V C 2.119 177.810 176.094 -0.671 0.000 1.049 98 V CA 1.675 63.725 62.300 -0.415 0.000 1.024 98 V CB -0.402 31.254 31.823 -0.278 0.000 0.648 98 V HN 0.402 nan 8.190 nan 0.000 0.447 99 I N -0.226 119.811 120.570 -0.887 0.000 2.286 99 I HA -0.243 3.922 4.170 -0.007 0.000 0.248 99 I C 2.480 178.214 176.117 -0.639 0.000 1.115 99 I CA 1.659 62.348 61.300 -1.018 0.000 1.392 99 I CB 0.074 37.325 38.000 -1.248 0.000 1.065 99 I HN 0.314 nan 8.210 nan 0.000 0.418 100 E N 0.472 120.361 120.200 -0.518 0.000 2.150 100 E HA -0.119 4.227 4.350 -0.007 0.000 0.193 100 E C 2.010 178.310 176.600 -0.500 0.000 0.985 100 E CA 1.166 57.323 56.400 -0.406 0.000 0.814 100 E CB -0.349 29.180 29.700 -0.285 0.000 0.752 100 E HN 0.613 nan 8.360 nan 0.000 0.466 101 G N -0.463 107.876 108.800 -0.767 0.000 2.408 101 G HA2 -0.255 3.700 3.960 -0.007 0.000 0.217 101 G HA3 -0.255 3.700 3.960 -0.007 0.000 0.217 101 G C 1.660 175.954 174.900 -1.010 0.000 1.150 101 G CA 0.929 45.280 45.100 -1.248 0.000 0.776 101 G HN 0.356 nan 8.290 nan 0.000 0.542 102 C N 0.811 119.675 119.300 -0.728 0.000 2.475 102 C HA 0.342 4.798 4.460 -0.007 0.000 0.279 102 C C 3.252 178.097 174.990 -0.242 0.000 1.322 102 C CA 0.415 59.259 59.018 -0.291 0.000 1.734 102 C CB -0.671 27.035 27.740 -0.057 0.000 2.005 102 C HN 0.516 nan 8.230 nan 0.000 0.495 103 A N -0.017 122.608 122.820 -0.325 0.000 2.258 103 A HA 0.059 4.375 4.320 -0.007 0.000 0.206 103 A C 1.818 179.263 177.584 -0.231 0.000 1.222 103 A CA 1.246 53.100 52.037 -0.305 0.000 0.822 103 A CB -0.316 18.475 19.000 -0.349 0.000 0.804 103 A HN 0.559 nan 8.150 nan 0.000 0.483 104 S N -1.538 114.036 115.700 -0.209 0.000 2.632 104 S HA 0.036 4.502 4.470 -0.007 0.000 0.237 104 S C 1.005 175.553 174.600 -0.086 0.000 1.037 104 S CA 0.153 58.266 58.200 -0.146 0.000 1.009 104 S CB 0.062 63.169 63.200 -0.156 0.000 0.974 104 S HN 0.648 nan 8.310 nan 0.000 0.544 105 D N 2.062 122.421 120.400 -0.069 0.000 2.357 105 D HA -0.080 4.556 4.640 -0.007 0.000 0.216 105 D C 1.228 177.521 176.300 -0.012 0.000 0.973 105 D CA 0.719 54.712 54.000 -0.011 0.000 0.912 105 D CB -0.073 40.739 40.800 0.019 0.000 0.900 105 D HN 0.190 nan 8.370 nan 0.000 0.501 106 R N -1.064 119.419 120.500 -0.028 0.000 3.988 106 R HA -0.351 3.984 4.340 -0.007 0.000 0.354 106 R C 1.448 177.749 176.300 0.002 0.000 1.236 106 R CA 1.595 57.684 56.100 -0.018 0.000 1.253 106 R CB -1.318 28.969 30.300 -0.022 0.000 1.716 106 R HN 0.450 nan 8.270 nan 0.000 0.579 107 E N 0.508 120.714 120.200 0.010 0.000 2.107 107 E HA -0.129 4.217 4.350 -0.007 0.000 0.191 107 E C 1.010 177.637 176.600 0.045 0.000 0.982 107 E CA 1.323 57.734 56.400 0.018 0.000 0.809 107 E CB 0.231 29.936 29.700 0.008 0.000 0.756 107 E HN 0.427 nan 8.360 nan 0.000 0.459 108 E N -2.096 118.145 120.200 0.068 0.000 2.969 108 E HA 0.051 4.397 4.350 -0.007 0.000 0.120 108 E C 0.248 176.966 176.600 0.198 0.000 0.851 108 E CA 0.304 56.789 56.400 0.142 0.000 1.477 108 E CB 0.261 30.068 29.700 0.178 0.000 0.952 108 E HN 0.244 nan 8.360 nan 0.000 0.388 109 G N 0.286 109.131 108.800 0.077 0.000 3.042 109 G HA2 -0.091 3.865 3.960 -0.007 0.000 0.212 109 G HA3 -0.091 3.865 3.960 -0.007 0.000 0.212 109 G C 1.351 176.173 174.900 -0.130 0.000 1.166 109 G CA 0.923 46.021 45.100 -0.004 0.000 0.767 109 G HN 0.314 nan 8.290 nan 0.000 0.546 110 T N -1.495 113.033 114.554 -0.042 0.000 2.833 110 T HA -0.203 4.143 4.350 -0.007 0.000 0.269 110 T C 2.125 176.723 174.700 -0.170 0.000 1.054 110 T CA 1.198 63.242 62.100 -0.092 0.000 1.135 110 T CB -0.509 68.346 68.868 -0.022 0.000 0.869 110 T HN 0.629 nan 8.240 nan 0.000 0.466 111 W N 2.372 123.479 121.300 -0.322 0.000 2.421 111 W HA 0.145 4.801 4.660 -0.007 0.000 0.270 111 W C 0.027 176.232 176.519 -0.523 0.000 1.233 111 W CA -0.296 56.700 57.345 -0.583 0.000 1.226 111 W CB -0.715 28.123 29.460 -1.037 0.000 1.121 111 W HN 0.104 nan 8.180 nan 0.000 0.579 112 I N 4.635 124.446 120.570 -1.264 0.000 2.460 112 I HA -0.018 4.148 4.170 -0.007 0.000 0.297 112 I C 1.061 176.796 176.117 -0.638 0.000 1.139 112 I CA 0.677 61.235 61.300 -1.237 0.000 1.340 112 I CB -0.808 36.614 38.000 -0.962 0.000 1.444 112 I HN -0.126 nan 8.210 nan 0.000 0.557 113 T N 2.557 116.803 114.554 -0.514 0.000 2.897 113 T HA 0.325 4.671 4.350 -0.007 0.000 0.278 113 T C 1.238 175.818 174.700 -0.201 0.000 0.981 113 T CA -0.719 61.218 62.100 -0.273 0.000 0.973 113 T CB 1.779 70.551 68.868 -0.159 0.000 1.092 113 T HN 0.517 nan 8.240 nan 0.000 0.543 114 R N 0.410 120.834 120.500 -0.126 0.000 2.117 114 R HA -0.028 4.308 4.340 -0.007 0.000 0.243 114 R C 2.449 178.720 176.300 -0.048 0.000 1.143 114 R CA 2.201 58.249 56.100 -0.088 0.000 0.968 114 R CB -1.272 28.992 30.300 -0.061 0.000 0.863 114 R HN 0.868 nan 8.270 nan 0.000 0.444 115 G N -0.667 108.121 108.800 -0.019 0.000 2.418 115 G HA2 -0.208 3.748 3.960 -0.007 0.000 0.217 115 G HA3 -0.208 3.748 3.960 -0.007 0.000 0.217 115 G C 1.378 176.321 174.900 0.072 0.000 1.158 115 G CA 0.941 46.068 45.100 0.045 0.000 0.771 115 G HN 0.251 nan 8.290 nan 0.000 0.545 116 V N 0.326 120.239 119.914 -0.002 0.000 2.379 116 V HA -0.130 3.986 4.120 -0.007 0.000 0.245 116 V C 3.004 179.145 176.094 0.079 0.000 1.044 116 V CA 1.234 63.542 62.300 0.014 0.000 1.036 116 V CB -0.154 31.422 31.823 -0.410 0.000 0.664 116 V HN 0.236 nan 8.190 nan 0.000 0.453 117 V N 0.134 120.013 119.914 -0.057 0.000 2.287 117 V HA -0.294 3.822 4.120 -0.007 0.000 0.248 117 V C 2.431 178.610 176.094 0.142 0.000 1.053 117 V CA 2.267 64.558 62.300 -0.015 0.000 1.027 117 V CB -0.633 31.128 31.823 -0.103 0.000 0.646 117 V HN 0.637 nan 8.190 nan 0.000 0.447 118 E N 0.204 120.462 120.200 0.096 0.000 2.077 118 E HA -0.190 4.156 4.350 -0.007 0.000 0.193 118 E C 2.330 179.035 176.600 0.173 0.000 0.989 118 E CA 1.273 57.744 56.400 0.117 0.000 0.800 118 E CB -0.375 29.358 29.700 0.054 0.000 0.746 118 E HN 0.604 nan 8.360 nan 0.000 0.452 119 A N 0.702 123.630 122.820 0.179 0.000 1.908 119 A HA -0.197 4.119 4.320 -0.007 0.000 0.218 119 A C 1.805 179.452 177.584 0.105 0.000 1.181 119 A CA 1.381 53.509 52.037 0.151 0.000 0.627 119 A CB -0.739 18.376 19.000 0.192 0.000 0.818 119 A HN 0.271 nan 8.150 nan 0.000 0.445 120 Y N -1.625 118.774 120.300 0.164 0.000 2.457 120 Y HA -0.076 4.470 4.550 -0.007 0.000 0.292 120 Y C 2.410 178.353 175.900 0.071 0.000 1.125 120 Y CA 1.139 59.347 58.100 0.180 0.000 1.254 120 Y CB -0.287 38.355 38.460 0.303 0.000 1.012 120 Y HN 0.513 nan 8.280 nan 0.000 0.555 121 H N 0.516 119.698 119.070 0.187 0.000 2.423 121 H HA -0.053 4.499 4.556 -0.007 0.000 0.297 121 H C 1.964 177.276 175.328 -0.027 0.000 1.075 121 H CA 1.273 57.362 56.048 0.068 0.000 1.342 121 H CB 0.345 30.173 29.762 0.110 0.000 1.395 121 H HN 0.298 nan 8.280 nan 0.000 0.530 122 R N -0.005 120.557 120.500 0.104 0.000 2.073 122 R HA -0.078 4.258 4.340 -0.007 0.000 0.234 122 R C 2.685 178.950 176.300 -0.059 0.000 1.134 122 R CA 0.973 57.095 56.100 0.037 0.000 0.952 122 R CB -0.191 30.136 30.300 0.045 0.000 0.850 122 R HN 0.283 nan 8.270 nan 0.000 0.433 123 L N -0.332 120.835 121.223 -0.093 0.000 2.127 123 L HA -0.229 4.107 4.340 -0.007 0.000 0.211 123 L C 2.514 179.238 176.870 -0.244 0.000 1.089 123 L CA 1.422 56.194 54.840 -0.114 0.000 0.757 123 L CB -0.539 41.432 42.059 -0.147 0.000 0.899 123 L HN 0.316 nan 8.230 nan 0.000 0.434 124 H N 0.123 118.861 119.070 -0.554 0.000 2.363 124 H HA -0.122 4.430 4.556 -0.007 0.000 0.301 124 H C 2.143 177.192 175.328 -0.466 0.000 1.074 124 H CA 1.519 57.092 56.048 -0.791 0.000 1.354 124 H CB 0.169 29.017 29.762 -1.523 0.000 1.397 124 H HN 0.225 nan 8.280 nan 0.000 0.516 125 E N -0.076 119.867 120.200 -0.428 0.000 2.110 125 E HA -0.126 4.220 4.350 -0.007 0.000 0.193 125 E C 1.765 178.220 176.600 -0.243 0.000 0.988 125 E CA 1.130 57.354 56.400 -0.294 0.000 0.804 125 E CB 0.033 29.686 29.700 -0.079 0.000 0.745 125 E HN 0.511 nan 8.360 nan 0.000 0.458 126 L N -0.808 120.300 121.223 -0.192 0.000 2.591 126 L HA 0.121 4.456 4.340 -0.007 0.000 0.228 126 L C 1.242 177.950 176.870 -0.270 0.000 1.133 126 L CA 0.388 55.151 54.840 -0.128 0.000 0.880 126 L CB 0.232 42.311 42.059 0.033 0.000 1.033 126 L HN 0.242 nan 8.230 nan 0.000 0.450 127 G N -0.323 108.256 108.800 -0.368 0.000 2.142 127 G HA2 -0.285 3.670 3.960 -0.007 0.000 0.225 127 G HA3 -0.285 3.670 3.960 -0.007 0.000 0.225 127 G C 0.286 174.864 174.900 -0.535 0.000 1.015 127 G CA 0.380 45.250 45.100 -0.384 0.000 0.716 127 G HN 0.529 nan 8.290 nan 0.000 0.508 128 H N -0.541 118.322 119.070 -0.345 0.000 2.788 128 H HA 0.596 5.148 4.556 -0.007 0.000 0.262 128 H C 1.616 176.580 175.328 -0.606 0.000 0.968 128 H CA 0.771 56.627 56.048 -0.319 0.000 1.218 128 H CB 0.845 30.498 29.762 -0.183 0.000 1.443 128 H HN 0.680 nan 8.280 nan 0.000 0.478 129 A N 1.452 123.910 122.820 -0.604 0.000 2.292 129 A HA 0.469 4.785 4.320 -0.007 0.000 0.319 129 A C -0.830 176.335 177.584 -0.700 0.000 1.206 129 A CA -0.522 51.231 52.037 -0.474 0.000 0.835 129 A CB 0.537 19.404 19.000 -0.221 0.000 1.164 129 A HN 0.336 nan 8.150 nan 0.000 0.505 130 H N 0.649 119.853 119.070 0.222 0.000 2.834 130 H HA 0.727 5.278 4.556 -0.008 0.000 0.369 130 H C -0.460 175.194 175.328 0.544 0.000 1.174 130 H CA -0.306 55.946 56.048 0.340 0.000 1.165 130 H CB 2.144 31.938 29.762 0.052 0.000 1.820 130 H HN 0.778 nan 8.280 nan 0.000 0.558 131 S N 1.220 117.261 115.700 0.569 0.000 2.548 131 S HA 0.581 5.046 4.470 -0.007 0.000 0.286 131 S C -0.928 173.804 174.600 0.221 0.000 1.098 131 S CA -0.855 57.532 58.200 0.311 0.000 0.930 131 S CB 1.687 64.942 63.200 0.091 0.000 1.070 131 S HN 0.364 nan 8.310 nan 0.000 0.480 132 I N 1.985 122.605 120.570 0.083 0.000 2.418 132 I HA 0.490 4.656 4.170 -0.007 0.000 0.287 132 I C -0.472 175.617 176.117 -0.048 0.000 1.008 132 I CA -0.536 60.783 61.300 0.031 0.000 1.104 132 I CB 1.378 39.355 38.000 -0.038 0.000 1.264 132 I HN 0.776 nan 8.210 nan 0.000 0.438 133 E N 4.554 124.705 120.200 -0.081 0.000 2.202 133 E HA 0.610 4.956 4.350 -0.007 0.000 0.272 133 E C -0.877 175.475 176.600 -0.413 0.000 0.951 133 E CA -0.574 55.642 56.400 -0.307 0.000 0.813 133 E CB 2.468 31.928 29.700 -0.399 0.000 1.151 133 E HN 0.241 nan 8.360 nan 0.000 0.398 134 V N 2.705 122.261 119.914 -0.597 0.000 2.407 134 V HA 0.403 4.519 4.120 -0.007 0.000 0.291 134 V C -1.184 174.577 176.094 -0.555 0.000 1.018 134 V CA -0.854 61.170 62.300 -0.460 0.000 0.842 134 V CB 0.516 32.050 31.823 -0.481 0.000 0.996 134 V HN 0.605 nan 8.190 nan 0.000 0.426 135 W N 3.968 125.273 121.300 0.008 0.000 2.520 135 W HA 0.770 5.427 4.660 -0.006 0.000 0.323 135 W C 0.152 176.783 176.519 0.188 0.000 1.062 135 W CA -0.754 56.633 57.345 0.070 0.000 1.215 135 W CB 1.430 30.936 29.460 0.078 0.000 1.340 135 W HN 0.359 nan 8.180 nan 0.000 0.516 136 R N 3.040 123.794 120.500 0.424 0.000 2.320 136 R HA 0.294 4.629 4.340 -0.007 0.000 0.319 136 R C 0.344 176.819 176.300 0.292 0.000 0.969 136 R CA -0.366 55.979 56.100 0.409 0.000 0.857 136 R CB -0.226 30.315 30.300 0.401 0.000 1.160 136 R HN 0.799 nan 8.270 nan 0.000 0.491 137 E N 1.638 121.977 120.200 0.231 0.000 3.043 137 E HA -0.317 4.029 4.350 -0.007 0.000 0.368 137 E C -0.359 176.334 176.600 0.155 0.000 1.459 137 E CA 1.738 58.227 56.400 0.148 0.000 1.337 137 E CB -0.927 28.845 29.700 0.119 0.000 1.696 137 E HN 0.796 nan 8.360 nan 0.000 0.520 138 D N 1.345 121.826 120.400 0.136 0.000 2.369 138 D HA 0.143 4.779 4.640 -0.007 0.000 0.211 138 D C 0.176 176.616 176.300 0.234 0.000 1.077 138 D CA 0.339 54.402 54.000 0.106 0.000 0.842 138 D CB 0.184 41.016 40.800 0.053 0.000 0.947 138 D HN 0.172 nan 8.370 nan 0.000 0.509 139 E N 0.402 120.788 120.200 0.310 0.000 2.191 139 E HA 0.372 4.717 4.350 -0.007 0.000 0.278 139 E C -1.140 175.720 176.600 0.434 0.000 0.972 139 E CA -0.907 55.697 56.400 0.340 0.000 0.804 139 E CB 1.343 31.166 29.700 0.205 0.000 1.110 139 E HN 0.043 nan 8.360 nan 0.000 0.394 140 L N 6.122 127.540 121.223 0.326 0.000 2.325 140 L HA 0.185 4.521 4.340 -0.007 0.000 0.284 140 L C 0.164 176.978 176.870 -0.093 0.000 1.089 140 L CA 0.215 54.968 54.840 -0.145 0.000 0.836 140 L CB 0.808 42.717 42.059 -0.250 0.000 1.184 140 L HN 0.591 nan 8.230 nan 0.000 0.444 141 V N 2.346 122.125 119.914 -0.225 0.000 3.427 141 V HA 0.828 4.944 4.120 -0.007 0.000 0.305 141 V C 0.617 176.362 176.094 -0.583 0.000 1.412 141 V CA 0.447 62.595 62.300 -0.253 0.000 1.086 141 V CB -0.578 31.149 31.823 -0.161 0.000 0.964 141 V HN 0.898 nan 8.190 nan 0.000 0.439 142 G N -1.804 106.486 108.800 -0.851 0.000 2.322 142 G HA2 0.679 4.635 3.960 -0.007 0.000 0.295 142 G HA3 0.679 4.635 3.960 -0.007 0.000 0.295 142 G C -0.502 173.797 174.900 -1.001 0.000 1.369 142 G CA 0.311 44.564 45.100 -1.411 0.000 0.821 142 G HN 1.371 nan 8.290 nan 0.000 0.536 143 G N -1.329 107.012 108.800 -0.766 0.000 2.345 143 G HA2 0.717 4.673 3.960 -0.007 0.000 0.285 143 G HA3 0.717 4.673 3.960 -0.007 0.000 0.285 143 G C -0.876 174.012 174.900 -0.020 0.000 1.297 143 G CA 0.526 45.491 45.100 -0.225 0.000 0.875 143 G HN 2.135 nan 8.290 nan 0.000 0.506 144 M N -1.291 118.325 119.600 0.026 0.000 2.643 144 M HA 0.806 5.282 4.480 -0.007 0.000 0.276 144 M C -1.556 174.804 176.300 0.101 0.000 1.200 144 M CA -1.103 54.222 55.300 0.043 0.000 0.863 144 M CB 2.267 34.826 32.600 -0.068 0.000 1.711 144 M HN 1.624 nan 8.290 nan 0.000 0.492 145 Y N -0.826 119.425 120.300 -0.081 0.000 2.588 145 Y HA 1.029 5.576 4.550 -0.006 0.000 0.343 145 Y C -0.712 175.218 175.900 0.049 0.000 1.065 145 Y CA -0.309 57.776 58.100 -0.025 0.000 1.038 145 Y CB 1.591 39.856 38.460 -0.324 0.000 1.297 145 Y HN 1.171 nan 8.280 nan 0.000 0.467 146 G N 0.169 109.090 108.800 0.203 0.000 2.548 146 G HA2 0.507 4.463 3.960 -0.007 0.000 0.301 146 G HA3 0.507 4.463 3.960 -0.007 0.000 0.301 146 G C -2.389 172.364 174.900 -0.245 0.000 1.349 146 G CA -0.835 44.094 45.100 -0.285 0.000 0.792 146 G HN 0.731 nan 8.290 nan 0.000 0.481 147 V N 0.768 120.338 119.914 -0.573 0.000 2.398 147 V HA 0.679 4.795 4.120 -0.007 0.000 0.286 147 V C 0.751 176.619 176.094 -0.378 0.000 1.026 147 V CA -0.368 61.652 62.300 -0.466 0.000 0.868 147 V CB 1.079 32.399 31.823 -0.839 0.000 0.982 147 V HN 1.256 nan 8.190 nan 0.000 0.443 148 A N 3.946 126.744 122.820 -0.035 0.000 2.366 148 A HA 0.635 4.950 4.320 -0.007 0.000 0.272 148 A C -0.004 177.702 177.584 0.202 0.000 1.135 148 A CA -0.217 51.962 52.037 0.236 0.000 0.804 148 A CB 0.603 19.716 19.000 0.189 0.000 1.064 148 A HN 0.775 nan 8.150 nan 0.000 0.499 149 Q N 1.678 121.645 119.800 0.277 0.000 3.075 149 Q HA 0.469 4.805 4.340 -0.007 0.000 0.318 149 Q C 0.646 176.805 176.000 0.266 0.000 0.907 149 Q CA 0.884 56.827 55.803 0.232 0.000 0.882 149 Q CB 0.330 29.185 28.738 0.196 0.000 1.386 149 Q HN 1.830 nan 8.270 nan 0.000 0.408 150 G N 0.485 109.457 108.800 0.287 0.000 2.557 150 G HA2 -0.413 3.542 3.960 -0.007 0.000 0.292 150 G HA3 -0.413 3.542 3.960 -0.007 0.000 0.292 150 G C 0.712 175.780 174.900 0.279 0.000 1.162 150 G CA 0.650 45.897 45.100 0.246 0.000 0.964 150 G HN 0.832 nan 8.290 nan 0.000 0.541 151 T N -0.892 113.784 114.554 0.202 0.000 3.069 151 T HA 0.603 4.949 4.350 -0.007 0.000 0.252 151 T C 0.667 175.567 174.700 0.334 0.000 1.053 151 T CA 1.066 63.250 62.100 0.140 0.000 0.964 151 T CB 0.416 69.274 68.868 -0.016 0.000 1.005 151 T HN 1.100 nan 8.240 nan 0.000 0.532 152 L N 1.021 122.470 121.223 0.376 0.000 2.360 152 L HA 0.808 5.143 4.340 -0.007 0.000 0.271 152 L C -1.317 175.886 176.870 0.555 0.000 1.057 152 L CA -1.346 53.734 54.840 0.400 0.000 0.803 152 L CB 1.534 43.734 42.059 0.236 0.000 1.207 152 L HN 0.234 nan 8.230 nan 0.000 0.445 153 F N 3.564 123.689 119.950 0.292 0.000 2.585 153 F HA 0.453 4.974 4.527 -0.008 0.000 0.319 153 F C -1.001 174.858 175.800 0.097 0.000 1.165 153 F CA -0.904 57.212 58.000 0.193 0.000 0.949 153 F CB 1.155 40.200 39.000 0.074 0.000 1.218 153 F HN 0.477 nan 8.300 nan 0.000 0.453 154 C N 4.584 123.527 119.300 -0.595 0.000 2.246 154 C HA 0.651 5.107 4.460 -0.007 0.000 0.329 154 C C 0.987 175.541 174.990 -0.726 0.000 1.221 154 C CA -0.787 57.981 59.018 -0.417 0.000 1.697 154 C CB -0.258 27.403 27.740 -0.132 0.000 2.312 154 C HN 1.029 nan 8.230 nan 0.000 0.509 155 G N 2.841 111.384 108.800 -0.429 0.000 2.358 155 G HA2 0.273 4.229 3.960 -0.007 0.000 0.273 155 G HA3 0.273 4.229 3.960 -0.007 0.000 0.273 155 G C 0.643 175.315 174.900 -0.379 0.000 1.215 155 G CA -0.006 44.884 45.100 -0.349 0.000 0.910 155 G HN 0.786 nan 8.290 nan 0.000 0.467 156 E N 0.749 120.644 120.200 -0.508 0.000 2.075 156 E HA 0.078 4.423 4.350 -0.007 0.000 0.190 156 E C 0.978 177.275 176.600 -0.505 0.000 0.969 156 E CA 0.707 56.771 56.400 -0.561 0.000 0.815 156 E CB 0.636 29.785 29.700 -0.918 0.000 0.776 156 E HN 0.449 nan 8.360 nan 0.000 0.457 157 S N -1.051 114.291 115.700 -0.597 0.000 2.627 157 S HA 0.547 5.012 4.470 -0.007 0.000 0.268 157 S C -1.613 172.900 174.600 -0.145 0.000 1.130 157 S CA -0.723 57.310 58.200 -0.278 0.000 0.819 157 S CB 0.714 63.833 63.200 -0.134 0.000 1.100 157 S HN 0.146 nan 8.310 nan 0.000 0.465 158 M N 1.703 121.304 119.600 0.000 0.000 2.569 158 M HA 0.871 5.346 4.480 -0.007 0.000 0.279 158 M C -1.447 174.957 176.300 0.173 0.000 1.253 158 M CA -0.914 54.429 55.300 0.073 0.000 0.867 158 M CB 1.933 34.531 32.600 -0.003 0.000 1.727 158 M HN 0.736 nan 8.290 nan 0.000 0.467 159 F N -0.747 119.152 119.950 -0.086 0.000 2.645 159 F HA 0.906 5.428 4.527 -0.007 0.000 0.310 159 F C -1.483 174.243 175.800 -0.124 0.000 1.102 159 F CA -0.697 57.244 58.000 -0.098 0.000 0.952 159 F CB 1.893 40.831 39.000 -0.104 0.000 1.326 159 F HN 0.835 nan 8.300 nan 0.000 0.456 160 S N 1.372 116.891 115.700 -0.301 0.000 2.572 160 S HA 0.546 5.012 4.470 -0.007 0.000 0.274 160 S C -0.465 174.006 174.600 -0.214 0.000 1.150 160 S CA -0.761 57.188 58.200 -0.419 0.000 0.944 160 S CB 1.503 64.534 63.200 -0.281 0.000 1.071 160 S HN 0.791 nan 8.310 nan 0.000 0.479 161 R N 2.844 123.199 120.500 -0.241 0.000 2.476 161 R HA 0.402 4.737 4.340 -0.007 0.000 0.276 161 R C -0.224 176.040 176.300 -0.062 0.000 0.941 161 R CA 0.105 56.158 56.100 -0.078 0.000 1.088 161 R CB 0.215 30.512 30.300 -0.005 0.000 1.216 161 R HN 0.721 nan 8.270 nan 0.000 0.533 162 M N 0.398 119.936 119.600 -0.103 0.000 2.414 162 M HA 0.197 4.672 4.480 -0.007 0.000 0.287 162 M C -1.304 174.999 176.300 0.005 0.000 1.181 162 M CA -0.710 54.593 55.300 0.005 0.000 0.933 162 M CB 2.669 35.336 32.600 0.111 0.000 1.732 162 M HN -0.203 nan 8.290 nan 0.000 0.486 163 E N 2.967 123.200 120.200 0.055 0.000 2.820 163 E HA -0.075 4.271 4.350 -0.007 0.000 0.251 163 E C -0.087 176.485 176.600 -0.046 0.000 0.944 163 E CA 1.596 57.989 56.400 -0.011 0.000 0.955 163 E CB 0.023 29.722 29.700 -0.001 0.000 0.904 163 E HN 0.658 nan 8.360 nan 0.000 0.513 164 N N 1.718 120.315 118.700 -0.171 0.000 2.828 164 N HA -0.314 4.422 4.740 -0.007 0.000 0.248 164 N C 0.656 176.079 175.510 -0.146 0.000 1.044 164 N CA 1.066 53.980 53.050 -0.227 0.000 0.851 164 N CB -1.573 36.551 38.487 -0.605 0.000 1.136 164 N HN 0.483 nan 8.380 nan 0.000 0.572 165 A N 0.590 123.255 122.820 -0.258 0.000 1.858 165 A HA -0.167 4.148 4.320 -0.007 0.000 0.216 165 A C 2.291 179.636 177.584 -0.399 0.000 1.190 165 A CA 2.690 54.387 52.037 -0.567 0.000 0.617 165 A CB -0.831 17.769 19.000 -0.667 0.000 0.827 165 A HN 0.681 nan 8.150 nan 0.000 0.443 166 S N -0.444 115.070 115.700 -0.310 0.000 2.402 166 S HA -0.125 4.340 4.470 -0.007 0.000 0.229 166 S C 1.858 176.380 174.600 -0.130 0.000 1.021 166 S CA 1.423 59.491 58.200 -0.220 0.000 0.974 166 S CB -0.339 62.775 63.200 -0.143 0.000 0.800 166 S HN 0.564 nan 8.310 nan 0.000 0.484 167 K N 0.854 121.193 120.400 -0.102 0.000 2.148 167 K HA -0.074 4.242 4.320 -0.007 0.000 0.204 167 K C 2.614 179.132 176.600 -0.137 0.000 1.050 167 K CA 1.645 57.877 56.287 -0.091 0.000 0.942 167 K CB -0.504 31.949 32.500 -0.078 0.000 0.724 167 K HN 0.739 nan 8.250 nan 0.000 0.446 168 T N -1.074 113.393 114.554 -0.144 0.000 2.904 168 T HA 0.008 4.353 4.350 -0.007 0.000 0.267 168 T C 2.034 176.630 174.700 -0.173 0.000 1.059 168 T CA 0.932 62.921 62.100 -0.185 0.000 1.137 168 T CB -0.048 68.807 68.868 -0.021 0.000 0.879 168 T HN 0.130 nan 8.240 nan 0.000 0.467 169 A N 1.697 124.427 122.820 -0.149 0.000 1.858 169 A HA 0.113 4.429 4.320 -0.007 0.000 0.216 169 A C 2.335 179.896 177.584 -0.037 0.000 1.190 169 A CA 1.690 53.664 52.037 -0.106 0.000 0.617 169 A CB -1.114 17.793 19.000 -0.154 0.000 0.827 169 A HN 0.493 nan 8.150 nan 0.000 0.443 170 L N -0.614 120.578 121.223 -0.051 0.000 2.083 170 L HA -0.121 4.214 4.340 -0.007 0.000 0.209 170 L C 2.253 179.138 176.870 0.025 0.000 1.083 170 L CA 1.954 56.802 54.840 0.014 0.000 0.752 170 L CB -0.645 41.395 42.059 -0.031 0.000 0.899 170 L HN 0.442 nan 8.230 nan 0.000 0.433 171 L N -1.337 119.839 121.223 -0.078 0.000 1.994 171 L HA -0.114 4.221 4.340 -0.007 0.000 0.208 171 L C 2.354 179.160 176.870 -0.108 0.000 1.071 171 L CA 1.972 56.733 54.840 -0.132 0.000 0.745 171 L CB -1.228 40.661 42.059 -0.284 0.000 0.892 171 L HN 0.066 nan 8.230 nan 0.000 0.431 172 V N -0.268 119.568 119.914 -0.130 0.000 2.343 172 V HA -0.278 3.838 4.120 -0.007 0.000 0.247 172 V C 2.384 178.517 176.094 0.065 0.000 1.051 172 V CA 1.995 64.270 62.300 -0.042 0.000 1.036 172 V CB -0.879 30.929 31.823 -0.025 0.000 0.654 172 V HN 0.566 nan 8.190 nan 0.000 0.451 173 F N 0.610 120.533 119.950 -0.045 0.000 2.051 173 F HA -0.240 4.282 4.527 -0.009 0.000 0.296 173 F C 2.520 178.350 175.800 0.051 0.000 1.122 173 F CA 1.846 59.830 58.000 -0.027 0.000 1.201 173 F CB -0.977 37.964 39.000 -0.098 0.000 0.978 173 F HN 0.144 nan 8.300 nan 0.000 0.472 174 C N 0.902 120.189 119.300 -0.022 0.000 2.385 174 C HA -0.248 4.208 4.460 -0.007 0.000 0.275 174 C C 2.739 177.707 174.990 -0.037 0.000 1.207 174 C CA 1.689 60.679 59.018 -0.047 0.000 1.760 174 C CB -1.324 26.451 27.740 0.057 0.000 2.051 174 C HN 0.579 nan 8.230 nan 0.000 0.467 175 E N 0.156 120.349 120.200 -0.012 0.000 2.038 175 E HA -0.265 4.081 4.350 -0.007 0.000 0.195 175 E C 2.083 178.701 176.600 0.029 0.000 1.000 175 E CA 1.596 58.004 56.400 0.014 0.000 0.803 175 E CB -0.248 29.474 29.700 0.037 0.000 0.750 175 E HN 0.579 nan 8.360 nan 0.000 0.448 176 E N 0.390 120.607 120.200 0.028 0.000 2.058 176 E HA -0.212 4.133 4.350 -0.007 0.000 0.194 176 E C 1.693 178.410 176.600 0.194 0.000 0.997 176 E CA 1.109 57.571 56.400 0.103 0.000 0.801 176 E CB -0.305 29.394 29.700 -0.001 0.000 0.746 176 E HN 0.192 nan 8.360 nan 0.000 0.450 177 F N 0.416 120.192 119.950 -0.289 0.000 2.102 177 F HA -0.078 4.444 4.527 -0.008 0.000 0.298 177 F C 1.952 177.597 175.800 -0.258 0.000 1.105 177 F CA 1.425 59.152 58.000 -0.454 0.000 1.239 177 F CB -0.279 38.139 39.000 -0.970 0.000 0.991 177 F HN 0.056 nan 8.300 nan 0.000 0.474 178 I N -0.252 120.248 120.570 -0.117 0.000 2.179 178 I HA -0.228 3.938 4.170 -0.007 0.000 0.242 178 I C 2.774 178.795 176.117 -0.160 0.000 1.088 178 I CA 1.393 62.601 61.300 -0.154 0.000 1.357 178 I CB -1.396 36.577 38.000 -0.045 0.000 1.051 178 I HN 0.242 nan 8.210 nan 0.000 0.409 179 G N 0.011 108.765 108.800 -0.076 0.000 2.469 179 G HA2 -0.267 3.688 3.960 -0.007 0.000 0.220 179 G HA3 -0.267 3.688 3.960 -0.007 0.000 0.220 179 G C 0.912 175.635 174.900 -0.294 0.000 1.136 179 G CA 1.039 46.056 45.100 -0.139 0.000 0.759 179 G HN 0.497 nan 8.290 nan 0.000 0.562 180 H N -1.061 117.892 119.070 -0.194 0.000 2.488 180 H HA 0.443 4.994 4.556 -0.008 0.000 0.294 180 H C 1.560 176.663 175.328 -0.376 0.000 1.088 180 H CA 0.034 55.942 56.048 -0.233 0.000 1.086 180 H CB 0.396 30.065 29.762 -0.154 0.000 1.569 180 H HN 0.368 nan 8.280 nan 0.000 0.548 181 G N -0.407 108.209 108.800 -0.308 0.000 2.195 181 G HA2 -0.232 3.723 3.960 -0.007 0.000 0.224 181 G HA3 -0.232 3.723 3.960 -0.007 0.000 0.224 181 G C 0.925 175.510 174.900 -0.524 0.000 0.990 181 G CA -0.292 44.610 45.100 -0.331 0.000 0.639 181 G HN 0.748 nan 8.290 nan 0.000 0.514 182 G N -0.035 108.171 108.800 -0.990 0.000 2.321 182 G HA2 0.406 4.362 3.960 -0.007 0.000 0.237 182 G HA3 0.406 4.362 3.960 -0.007 0.000 0.237 182 G C 0.607 175.065 174.900 -0.737 0.000 1.282 182 G CA 1.109 45.100 45.100 -1.848 0.000 0.886 182 G HN 0.518 nan 8.290 nan 0.000 0.528 183 K N 0.412 120.641 120.400 -0.285 0.000 2.462 183 K HA 0.385 4.700 4.320 -0.007 0.000 0.201 183 K C 0.276 176.988 176.600 0.188 0.000 1.268 183 K CA 0.045 56.351 56.287 0.032 0.000 0.933 183 K CB 0.325 32.855 32.500 0.050 0.000 1.162 183 K HN 0.392 nan 8.250 nan 0.000 0.527 184 L N 1.038 122.420 121.223 0.266 0.000 2.556 184 L HA 0.476 4.812 4.340 -0.007 0.000 0.257 184 L C -1.670 175.324 176.870 0.208 0.000 0.955 184 L CA -0.778 54.093 54.840 0.052 0.000 0.850 184 L CB 2.001 43.873 42.059 -0.311 0.000 1.398 184 L HN -0.049 nan 8.230 nan 0.000 0.412 185 I N 2.352 122.957 120.570 0.059 0.000 2.389 185 I HA 0.225 4.391 4.170 -0.007 0.000 0.288 185 I C -0.743 175.377 176.117 0.004 0.000 0.999 185 I CA -0.494 60.875 61.300 0.115 0.000 1.129 185 I CB 1.905 39.985 38.000 0.132 0.000 1.288 185 I HN 0.467 nan 8.210 nan 0.000 0.444 186 D N 4.999 125.421 120.400 0.036 0.000 2.308 186 D HA 0.200 4.836 4.640 -0.007 0.000 0.251 186 D C 0.122 176.339 176.300 -0.138 0.000 1.127 186 D CA -0.182 53.797 54.000 -0.034 0.000 0.876 186 D CB 1.242 42.080 40.800 0.063 0.000 1.176 186 D HN 0.536 nan 8.370 nan 0.000 0.446 187 C N 2.935 122.121 119.300 -0.190 0.000 3.183 187 C HA 0.194 4.649 4.460 -0.007 0.000 0.285 187 C C 1.381 176.200 174.990 -0.286 0.000 1.313 187 C CA -0.150 58.742 59.018 -0.210 0.000 1.711 187 C CB -1.617 26.026 27.740 -0.162 0.000 2.135 187 C HN 0.846 nan 8.230 nan 0.000 0.651 188 Q N -0.313 119.285 119.800 -0.335 0.000 1.945 188 Q HA -0.281 4.055 4.340 -0.007 0.000 0.247 188 Q C 0.029 175.877 176.000 -0.253 0.000 2.684 188 Q CA 1.881 57.453 55.803 -0.384 0.000 0.607 188 Q CB -1.407 26.894 28.738 -0.728 0.000 1.195 188 Q HN 0.396 nan 8.270 nan 0.000 0.526 189 V N 1.546 121.296 119.914 -0.274 0.000 2.444 189 V HA 0.365 4.481 4.120 -0.007 0.000 0.294 189 V C -0.080 175.905 176.094 -0.182 0.000 1.022 189 V CA -0.726 61.449 62.300 -0.209 0.000 0.850 189 V CB 1.608 33.281 31.823 -0.251 0.000 0.992 189 V HN 0.362 nan 8.190 nan 0.000 0.426 190 L N 5.412 126.555 121.223 -0.133 0.000 2.506 190 L HA 0.227 4.563 4.340 -0.007 0.000 0.281 190 L C -0.065 176.745 176.870 -0.100 0.000 1.228 190 L CA 0.961 55.739 54.840 -0.104 0.000 0.850 190 L CB 0.557 42.573 42.059 -0.073 0.000 1.110 190 L HN 1.116 nan 8.230 nan 0.000 0.496 191 N N 0.866 119.519 118.700 -0.079 0.000 2.494 191 N HA 0.255 4.991 4.740 -0.007 0.000 0.270 191 N C 0.149 175.644 175.510 -0.025 0.000 1.285 191 N CA -0.703 52.312 53.050 -0.058 0.000 0.812 191 N CB 0.635 39.087 38.487 -0.059 0.000 1.557 191 N HN 0.374 nan 8.380 nan 0.000 0.487 192 D N -0.469 119.924 120.400 -0.011 0.000 2.191 192 D HA -0.295 4.340 4.640 -0.007 0.000 0.190 192 D C 1.112 177.444 176.300 0.054 0.000 1.007 192 D CA 1.796 55.801 54.000 0.010 0.000 0.865 192 D CB -0.350 40.453 40.800 0.006 0.000 0.929 192 D HN 0.735 nan 8.370 nan 0.000 0.447 193 H N -0.367 118.674 119.070 -0.048 0.000 2.256 193 H HA -0.115 4.436 4.556 -0.009 0.000 0.299 193 H C 2.100 177.403 175.328 -0.041 0.000 1.071 193 H CA 1.844 57.864 56.048 -0.045 0.000 1.280 193 H CB -0.003 29.728 29.762 -0.052 0.000 1.370 193 H HN 0.025 nan 8.280 nan 0.000 0.490 194 T N -0.055 114.429 114.554 -0.117 0.000 2.737 194 T HA -0.180 4.166 4.350 -0.007 0.000 0.269 194 T C 2.011 176.637 174.700 -0.123 0.000 1.040 194 T CA 1.383 63.370 62.100 -0.189 0.000 1.142 194 T CB -0.544 68.249 68.868 -0.125 0.000 0.861 194 T HN 0.525 nan 8.240 nan 0.000 0.456 195 A N 0.730 123.506 122.820 -0.073 0.000 1.969 195 A HA -0.016 4.299 4.320 -0.007 0.000 0.218 195 A C 2.580 180.132 177.584 -0.052 0.000 1.169 195 A CA 2.133 54.140 52.037 -0.051 0.000 0.635 195 A CB -0.801 18.177 19.000 -0.037 0.000 0.810 195 A HN 0.695 nan 8.150 nan 0.000 0.445 196 S N -0.553 115.116 115.700 -0.051 0.000 2.489 196 S HA 0.097 4.563 4.470 -0.007 0.000 0.228 196 S C 1.506 176.090 174.600 -0.025 0.000 0.995 196 S CA 0.798 58.974 58.200 -0.040 0.000 0.934 196 S CB -0.448 62.758 63.200 0.010 0.000 0.771 196 S HN 0.427 nan 8.310 nan 0.000 0.522 197 L N 0.831 122.010 121.223 -0.075 0.000 2.591 197 L HA 0.335 4.670 4.340 -0.007 0.000 0.228 197 L C 1.804 178.689 176.870 0.025 0.000 1.133 197 L CA 0.475 55.287 54.840 -0.047 0.000 0.880 197 L CB -0.297 41.652 42.059 -0.183 0.000 1.033 197 L HN 0.637 nan 8.230 nan 0.000 0.450 198 G N -0.526 108.281 108.800 0.012 0.000 2.168 198 G HA2 -0.186 3.769 3.960 -0.007 0.000 0.197 198 G HA3 -0.186 3.769 3.960 -0.007 0.000 0.197 198 G C 0.373 175.297 174.900 0.040 0.000 0.997 198 G CA -0.176 44.951 45.100 0.045 0.000 0.658 198 G HN 0.416 nan 8.290 nan 0.000 0.513 199 A N -0.515 122.303 122.820 -0.003 0.000 2.406 199 A HA 0.709 5.025 4.320 -0.007 0.000 0.243 199 A C 1.059 178.650 177.584 0.012 0.000 1.082 199 A CA 0.835 52.866 52.037 -0.011 0.000 0.786 199 A CB 0.156 19.122 19.000 -0.057 0.000 1.029 199 A HN 2.124 nan 8.150 nan 0.000 0.495 200 C N -0.257 119.058 119.300 0.025 0.000 3.291 200 C HA 0.829 5.284 4.460 -0.007 0.000 0.316 200 C C -0.717 174.298 174.990 0.042 0.000 1.391 200 C CA -0.874 58.176 59.018 0.053 0.000 1.394 200 C CB 0.654 28.468 27.740 0.124 0.000 1.744 200 C HN 0.895 nan 8.230 nan 0.000 0.461 201 E N 0.664 120.897 120.200 0.054 0.000 2.204 201 E HA 0.744 5.089 4.350 -0.007 0.000 0.276 201 E C -0.649 176.014 176.600 0.104 0.000 0.974 201 E CA -0.378 56.053 56.400 0.052 0.000 0.815 201 E CB 1.877 31.594 29.700 0.028 0.000 1.119 201 E HN 0.676 nan 8.360 nan 0.000 0.393 202 I N -1.134 119.509 120.570 0.122 0.000 3.174 202 I HA 0.596 4.762 4.170 -0.007 0.000 0.313 202 I C -2.882 173.321 176.117 0.144 0.000 1.155 202 I CA -3.052 58.354 61.300 0.177 0.000 0.977 202 I CB 1.668 39.846 38.000 0.296 0.000 1.248 202 I HN 0.189 nan 8.210 nan 0.000 0.453 203 P HA 0.259 nan 4.420 nan 0.000 0.275 203 P C 0.184 177.566 177.300 0.138 0.000 1.228 203 P CA -0.423 62.742 63.100 0.108 0.000 0.786 203 P CB 0.817 32.566 31.700 0.081 0.000 0.927 204 R N 3.484 124.053 120.500 0.115 0.000 2.096 204 R HA -0.222 4.114 4.340 -0.007 0.000 0.240 204 R C 2.102 178.492 176.300 0.151 0.000 1.139 204 R CA 2.049 58.238 56.100 0.148 0.000 0.952 204 R CB -0.244 30.116 30.300 0.100 0.000 0.854 204 R HN 0.466 nan 8.270 nan 0.000 0.436 205 R N -0.162 120.388 120.500 0.084 0.000 2.120 205 R HA -0.114 4.222 4.340 -0.007 0.000 0.234 205 R C 1.492 177.796 176.300 0.007 0.000 1.123 205 R CA 1.812 57.937 56.100 0.041 0.000 0.975 205 R CB -0.468 29.843 30.300 0.018 0.000 0.866 205 R HN 0.208 nan 8.270 nan 0.000 0.446 206 D N 0.298 120.714 120.400 0.028 0.000 2.097 206 D HA -0.177 4.458 4.640 -0.007 0.000 0.197 206 D C 1.701 177.960 176.300 -0.069 0.000 0.984 206 D CA 1.242 55.204 54.000 -0.065 0.000 0.826 206 D CB -0.383 40.451 40.800 0.058 0.000 0.973 206 D HN 0.248 nan 8.370 nan 0.000 0.460 207 Y N 1.825 122.179 120.300 0.090 0.000 2.097 207 Y HA -0.210 4.335 4.550 -0.007 0.000 0.282 207 Y C 2.313 178.293 175.900 0.134 0.000 1.152 207 Y CA 1.423 59.645 58.100 0.202 0.000 1.136 207 Y CB -0.622 37.925 38.460 0.145 0.000 0.975 207 Y HN -0.083 nan 8.280 nan 0.000 0.498 208 L N 0.076 121.278 121.223 -0.034 0.000 2.013 208 L HA -0.321 4.015 4.340 -0.007 0.000 0.212 208 L C 2.295 179.073 176.870 -0.152 0.000 1.073 208 L CA 1.756 56.530 54.840 -0.109 0.000 0.753 208 L CB -0.836 41.234 42.059 0.017 0.000 0.890 208 L HN 0.279 nan 8.230 nan 0.000 0.432 209 N N -0.464 118.142 118.700 -0.157 0.000 2.036 209 N HA -0.236 4.500 4.740 -0.007 0.000 0.195 209 N C 1.773 177.198 175.510 -0.141 0.000 1.037 209 N CA 1.724 54.665 53.050 -0.182 0.000 0.855 209 N CB -0.488 37.820 38.487 -0.299 0.000 1.033 209 N HN 0.323 nan 8.380 nan 0.000 0.423 210 Y N 0.622 120.874 120.300 -0.079 0.000 2.128 210 Y HA -0.159 4.386 4.550 -0.008 0.000 0.284 210 Y C 2.463 178.281 175.900 -0.136 0.000 1.154 210 Y CA 0.508 58.566 58.100 -0.070 0.000 1.149 210 Y CB -0.305 38.115 38.460 -0.066 0.000 0.976 210 Y HN 0.113 nan 8.280 nan 0.000 0.505 211 L N 0.467 121.602 121.223 -0.146 0.000 2.013 211 L HA -0.339 3.997 4.340 -0.007 0.000 0.212 211 L C 2.000 178.852 176.870 -0.031 0.000 1.073 211 L CA 1.880 56.616 54.840 -0.173 0.000 0.753 211 L CB -0.559 41.298 42.059 -0.337 0.000 0.890 211 L HN 0.440 nan 8.230 nan 0.000 0.432 212 N N -1.003 117.678 118.700 -0.031 0.000 2.166 212 N HA -0.223 4.513 4.740 -0.007 0.000 0.186 212 N C 1.779 177.309 175.510 0.034 0.000 1.019 212 N CA 1.061 54.114 53.050 0.006 0.000 0.856 212 N CB 0.096 38.580 38.487 -0.007 0.000 0.993 212 N HN 0.361 nan 8.380 nan 0.000 0.426 213 Q N 0.768 120.598 119.800 0.050 0.000 2.049 213 Q HA 0.074 4.410 4.340 -0.007 0.000 0.198 213 Q C 1.954 178.005 176.000 0.086 0.000 0.971 213 Q CA 1.281 57.129 55.803 0.075 0.000 0.833 213 Q CB -0.174 28.631 28.738 0.112 0.000 0.896 213 Q HN 0.363 nan 8.270 nan 0.000 0.434 214 M N -0.004 119.656 119.600 0.100 0.000 2.254 214 M HA -0.100 4.376 4.480 -0.007 0.000 0.265 214 M C 1.818 178.183 176.300 0.109 0.000 1.066 214 M CA 1.270 56.633 55.300 0.105 0.000 1.123 214 M CB -0.150 32.521 32.600 0.119 0.000 1.388 214 M HN 0.138 nan 8.290 nan 0.000 0.425 215 R N 0.659 121.219 120.500 0.100 0.000 2.249 215 R HA -0.098 4.237 4.340 -0.007 0.000 0.230 215 R C 1.514 177.878 176.300 0.105 0.000 1.121 215 R CA 1.142 57.310 56.100 0.113 0.000 0.997 215 R CB -0.812 29.547 30.300 0.098 0.000 0.867 215 R HN 0.379 nan 8.270 nan 0.000 0.465 216 L N 1.055 122.329 121.223 0.086 0.000 2.446 216 L HA 0.159 4.495 4.340 -0.007 0.000 0.219 216 L C 1.502 178.417 176.870 0.075 0.000 1.116 216 L CA 0.120 55.005 54.840 0.075 0.000 0.844 216 L CB -0.454 41.641 42.059 0.060 0.000 0.970 216 L HN 0.298 nan 8.230 nan 0.000 0.457 217 G N 0.512 109.360 108.800 0.080 0.000 2.750 217 G HA2 0.150 4.106 3.960 -0.007 0.000 0.250 217 G HA3 0.150 4.106 3.960 -0.007 0.000 0.250 217 G C -0.358 174.586 174.900 0.073 0.000 1.230 217 G CA -0.101 45.038 45.100 0.065 0.000 0.883 217 G HN 0.189 nan 8.290 nan 0.000 0.573 218 R N -0.878 119.649 120.500 0.045 0.000 2.515 218 R HA 0.433 4.769 4.340 -0.007 0.000 0.278 218 R C -0.764 175.536 176.300 0.001 0.000 1.107 218 R CA -0.540 55.592 56.100 0.054 0.000 0.945 218 R CB 0.912 31.244 30.300 0.054 0.000 1.219 218 R HN 0.435 nan 8.270 nan 0.000 0.434 219 L N 4.385 125.608 121.223 0.001 0.000 2.416 219 L HA 0.658 4.994 4.340 -0.007 0.000 0.263 219 L C -1.688 175.170 176.870 -0.019 0.000 1.065 219 L CA -2.380 52.383 54.840 -0.127 0.000 0.798 219 L CB 1.089 42.950 42.059 -0.329 0.000 1.267 219 L HN 0.544 nan 8.230 nan 0.000 0.467 220 P HA -0.035 nan 4.420 nan 0.000 0.266 220 P C 0.175 177.534 177.300 0.098 0.000 1.193 220 P CA 0.084 63.229 63.100 0.075 0.000 0.770 220 P CB 0.376 32.156 31.700 0.133 0.000 0.836 221 N N 2.359 121.114 118.700 0.092 0.000 2.258 221 N HA -0.166 4.570 4.740 -0.007 0.000 0.187 221 N C 0.747 176.328 175.510 0.118 0.000 1.012 221 N CA 1.209 54.321 53.050 0.104 0.000 0.870 221 N CB -0.175 38.359 38.487 0.079 0.000 0.977 221 N HN 0.480 nan 8.380 nan 0.000 0.434 222 N N -0.839 117.917 118.700 0.092 0.000 2.200 222 N HA -0.056 4.679 4.740 -0.007 0.000 0.224 222 N C 1.189 176.706 175.510 0.013 0.000 1.179 222 N CA -0.412 52.681 53.050 0.071 0.000 0.877 222 N CB -1.054 37.457 38.487 0.041 0.000 1.072 222 N HN 0.041 nan 8.380 nan 0.000 0.519 223 F N 0.925 120.768 119.950 -0.178 0.000 2.115 223 F HA -0.133 4.390 4.527 -0.008 0.000 0.300 223 F C 0.752 176.282 175.800 -0.450 0.000 1.092 223 F CA 1.762 59.495 58.000 -0.444 0.000 1.245 223 F CB -0.096 38.500 39.000 -0.672 0.000 0.995 223 F HN 0.082 nan 8.300 nan 0.000 0.481 224 W N 0.308 121.588 121.300 -0.033 0.000 3.290 224 W HA 0.269 4.924 4.660 -0.008 0.000 0.287 224 W C 0.617 177.134 176.519 -0.003 0.000 1.288 224 W CA 0.217 57.502 57.345 -0.099 0.000 1.725 224 W CB -0.862 28.496 29.460 -0.171 0.000 1.103 224 W HN -0.156 nan 8.180 nan 0.000 0.670 225 V N 0.867 120.871 119.914 0.150 0.000 2.963 225 V HA 0.206 4.321 4.120 -0.007 0.000 0.306 225 V C -1.547 174.635 176.094 0.146 0.000 1.077 225 V CA -2.362 60.024 62.300 0.143 0.000 1.124 225 V CB -0.036 31.838 31.823 0.085 0.000 0.987 225 V HN -0.176 nan 8.190 nan 0.000 0.487 226 P HA 0.223 nan 4.420 nan 0.000 0.264 226 P C -0.508 176.943 177.300 0.252 0.000 1.193 226 P CA 0.310 63.567 63.100 0.262 0.000 0.763 226 P CB 0.311 32.135 31.700 0.206 0.000 0.810 227 R N 1.705 122.402 120.500 0.328 0.000 2.765 227 R HA 0.357 4.692 4.340 -0.007 0.000 0.277 227 R C -1.642 174.735 176.300 0.129 0.000 1.028 227 R CA -0.833 55.413 56.100 0.244 0.000 0.860 227 R CB -0.057 30.293 30.300 0.083 0.000 1.270 227 R HN 0.424 nan 8.270 nan 0.000 0.484 228 C N 1.683 121.029 119.300 0.077 0.000 2.536 228 C HA 0.483 4.939 4.460 -0.007 0.000 0.396 228 C C 1.489 176.489 174.990 0.018 0.000 1.279 228 C CA -0.502 58.507 59.018 -0.014 0.000 2.148 228 C CB -0.470 27.276 27.740 0.010 0.000 2.584 228 C HN 0.737 nan 8.230 nan 0.000 0.579 229 L N 3.142 124.396 121.223 0.051 0.000 2.467 229 L HA 0.417 4.753 4.340 -0.007 0.000 0.213 229 L C -0.094 176.903 176.870 0.213 0.000 1.053 229 L CA 0.273 55.172 54.840 0.098 0.000 0.847 229 L CB 0.007 42.125 42.059 0.098 0.000 1.075 229 L HN 0.634 nan 8.230 nan 0.000 0.479 230 F N 0.098 120.082 119.950 0.056 0.000 2.607 230 F HA 0.451 4.974 4.527 -0.005 0.000 0.322 230 F C -0.769 175.079 175.800 0.079 0.000 1.176 230 F CA -0.597 57.453 58.000 0.083 0.000 0.977 230 F CB 1.627 40.718 39.000 0.151 0.000 1.242 230 F HN -0.338 nan 8.300 nan 0.000 0.465 231 S N 7.990 123.328 115.700 -0.603 0.000 2.442 231 S HA 0.496 4.961 4.470 -0.007 0.000 0.297 231 S C -2.304 171.861 174.600 -0.726 0.000 1.131 231 S CA -1.101 56.831 58.200 -0.446 0.000 1.092 231 S CB 1.343 64.385 63.200 -0.263 0.000 0.998 231 S HN 0.525 nan 8.310 nan 0.000 0.478 232 P HA 0.129 nan 4.420 nan 0.000 0.285 232 P C -0.464 176.712 177.300 -0.206 0.000 1.282 232 P CA -0.230 62.757 63.100 -0.189 0.000 0.778 232 P CB 0.506 32.213 31.700 0.013 0.000 1.222 233 Q N 0.000 119.724 119.800 -0.127 0.000 2.315 233 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 233 Q CA 0.000 55.736 55.803 -0.112 0.000 1.022 233 Q CB 0.000 28.676 28.738 -0.103 0.000 1.108 233 Q HN 0.000 nan 8.270 nan 0.000 0.481