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 1hxm_1_B DATA FIRST_RESID 1 DATA SEQUENCE AGHLEQPQIS STKTLSKTAR LEcVVSGITI SATSVYWYRE RPGEVIQFLV DATA SEQUENCE SISYDGTVRK ESGIPSGKFE VDRIPETSTS TLTIHNVEKQ DIATYYcALW DATA SEQUENCE EAQQELGKKI KVFGPGTKLI ITDKQLDADV SPKPTIFLPS IAETKLQKAG DATA SEQUENCE TYLcLLEKFF PDVIKIHWEE KKSNTILGSQ EGNTMKTNDT YMKFSWLTVP DATA SEQUENCE EKSLDKEHRc IVRHENNKNG VDQEIIFPPI 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.625 177.584 0.069 0.000 1.274 1 A CA 0.000 52.061 52.037 0.040 0.000 0.836 1 A CB 0.000 19.017 19.000 0.028 0.000 0.831 2 G N -0.307 108.522 108.800 0.049 0.000 2.588 2 G HA2 0.551 4.511 3.960 -0.000 0.000 0.278 2 G HA3 0.551 4.511 3.960 -0.000 0.000 0.278 2 G C -0.292 174.662 174.900 0.091 0.000 1.307 2 G CA 0.516 45.636 45.100 0.033 0.000 1.016 2 G HN 1.645 nan 8.290 nan 0.000 0.503 3 H N -3.120 115.940 119.070 -0.016 0.000 3.003 3 H HA 0.575 5.131 4.556 -0.000 0.000 0.327 3 H C -1.392 173.921 175.328 -0.025 0.000 1.353 3 H CA -1.185 54.850 56.048 -0.022 0.000 1.142 3 H CB 0.818 30.569 29.762 -0.020 0.000 1.864 3 H HN 0.421 nan 8.280 nan 0.000 0.529 4 L N 1.435 122.679 121.223 0.035 0.000 2.322 4 L HA 0.498 4.838 4.340 -0.000 0.000 0.279 4 L C -0.325 176.600 176.870 0.091 0.000 1.036 4 L CA -0.708 54.120 54.840 -0.020 0.000 0.807 4 L CB 1.687 43.715 42.059 -0.052 0.000 1.226 4 L HN 0.670 nan 8.230 nan 0.000 0.433 5 E N 2.690 122.919 120.200 0.048 0.000 2.212 5 E HA 0.414 4.764 4.350 -0.000 0.000 0.268 5 E C -1.187 175.446 176.600 0.055 0.000 0.902 5 E CA -0.736 55.716 56.400 0.087 0.000 0.779 5 E CB 2.343 32.103 29.700 0.101 0.000 1.172 5 E HN 0.482 nan 8.360 nan 0.000 0.409 6 Q N 2.190 122.027 119.800 0.061 0.000 2.932 6 Q HA 0.185 4.525 4.340 -0.000 0.000 0.248 6 Q C -2.114 173.918 176.000 0.053 0.000 0.982 6 Q CA -1.665 54.180 55.803 0.071 0.000 0.730 6 Q CB 1.423 30.207 28.738 0.078 0.000 1.249 6 Q HN 0.334 nan 8.270 nan 0.000 0.476 7 P HA -0.238 nan 4.420 nan 0.000 0.217 7 P C -0.266 177.043 177.300 0.015 0.000 1.151 7 P CA 1.284 64.401 63.100 0.029 0.000 0.849 7 P CB 0.265 31.984 31.700 0.032 0.000 0.787 8 Q N -0.219 119.594 119.800 0.021 0.000 2.337 8 Q HA 0.035 4.375 4.340 -0.000 0.000 0.255 8 Q C 1.093 177.085 176.000 -0.012 0.000 1.205 8 Q CA -0.281 55.522 55.803 0.001 0.000 0.902 8 Q CB 0.131 28.876 28.738 0.012 0.000 1.433 8 Q HN 0.142 nan 8.270 nan 0.000 0.471 9 I N 0.630 121.174 120.570 -0.043 0.000 2.264 9 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 9 I C 0.986 177.064 176.117 -0.066 0.000 1.111 9 I CA 1.349 62.614 61.300 -0.057 0.000 1.382 9 I CB -0.733 37.214 38.000 -0.089 0.000 1.060 9 I HN 0.551 nan 8.210 nan 0.000 0.418 10 S N -1.700 113.951 115.700 -0.081 0.000 2.565 10 S HA 0.460 4.930 4.470 -0.000 0.000 0.269 10 S C -0.594 173.973 174.600 -0.055 0.000 1.153 10 S CA -0.746 57.413 58.200 -0.068 0.000 0.835 10 S CB 2.548 65.683 63.200 -0.107 0.000 1.122 10 S HN 0.012 nan 8.310 nan 0.000 0.462 11 S N 0.971 116.655 115.700 -0.026 0.000 2.756 11 S HA 0.646 5.116 4.470 -0.000 0.000 0.303 11 S C -0.939 173.664 174.600 0.005 0.000 1.135 11 S CA -0.389 57.800 58.200 -0.018 0.000 1.066 11 S CB 0.818 64.000 63.200 -0.029 0.000 1.008 11 S HN 0.790 nan 8.310 nan 0.000 0.482 12 T N 6.032 120.602 114.554 0.027 0.000 2.799 12 T HA 0.572 4.922 4.350 -0.000 0.000 0.286 12 T C -0.565 174.170 174.700 0.058 0.000 0.973 12 T CA -0.737 61.406 62.100 0.073 0.000 1.035 12 T CB 0.817 69.775 68.868 0.149 0.000 0.932 12 T HN 0.370 nan 8.240 nan 0.000 0.469 13 K N 2.033 122.465 120.400 0.054 0.000 2.508 13 K HA 0.536 4.856 4.320 -0.000 0.000 0.260 13 K C -0.037 176.586 176.600 0.038 0.000 0.949 13 K CA -0.757 55.549 56.287 0.032 0.000 0.834 13 K CB 2.074 34.577 32.500 0.004 0.000 1.365 13 K HN 0.775 nan 8.250 nan 0.000 0.437 14 T N -1.122 113.447 114.554 0.025 0.000 2.928 14 T HA 0.499 4.849 4.350 -0.000 0.000 0.284 14 T C 0.493 175.200 174.700 0.013 0.000 1.008 14 T CA -0.826 61.288 62.100 0.023 0.000 1.057 14 T CB 0.502 69.379 68.868 0.015 0.000 1.018 14 T HN 0.227 nan 8.240 nan 0.000 0.493 15 L N 2.558 123.789 121.223 0.014 0.000 2.558 15 L HA 0.056 4.395 4.340 -0.000 0.000 0.301 15 L C 1.645 178.513 176.870 -0.002 0.000 1.267 15 L CA 1.318 56.162 54.840 0.007 0.000 0.854 15 L CB -0.656 41.408 42.059 0.008 0.000 1.103 15 L HN 1.109 nan 8.230 nan 0.000 0.522 16 S N -1.963 113.732 115.700 -0.009 0.000 2.450 16 S HA -0.229 4.241 4.470 -0.000 0.000 0.248 16 S C 0.701 175.292 174.600 -0.015 0.000 1.240 16 S CA 1.510 59.701 58.200 -0.015 0.000 1.532 16 S CB -1.059 62.133 63.200 -0.013 0.000 1.941 16 S HN 0.643 nan 8.310 nan 0.000 0.623 17 K N 1.814 122.207 120.400 -0.012 0.000 2.118 17 K HA 0.563 4.883 4.320 -0.000 0.000 0.240 17 K C 0.495 177.085 176.600 -0.017 0.000 1.035 17 K CA 0.494 56.774 56.287 -0.012 0.000 0.899 17 K CB 0.414 32.909 32.500 -0.009 0.000 1.085 17 K HN 0.254 nan 8.250 nan 0.000 0.498 18 T N -0.498 114.047 114.554 -0.015 0.000 2.809 18 T HA 0.734 5.084 4.350 -0.000 0.000 0.284 18 T C -0.906 173.751 174.700 -0.073 0.000 0.992 18 T CA -0.734 61.349 62.100 -0.028 0.000 0.957 18 T CB 0.673 69.576 68.868 0.059 0.000 0.942 18 T HN 0.476 nan 8.240 nan 0.000 0.439 19 A N 4.887 127.631 122.820 -0.127 0.000 2.295 19 A HA 0.855 5.175 4.320 -0.000 0.000 0.318 19 A C -0.045 177.421 177.584 -0.197 0.000 1.134 19 A CA -0.894 51.057 52.037 -0.145 0.000 0.827 19 A CB 0.740 19.645 19.000 -0.159 0.000 1.136 19 A HN 0.904 nan 8.150 nan 0.000 0.493 20 R N 1.147 121.549 120.500 -0.165 0.000 2.507 20 R HA 0.413 4.753 4.340 -0.000 0.000 0.298 20 R C -1.853 174.356 176.300 -0.151 0.000 1.087 20 R CA -0.636 55.358 56.100 -0.177 0.000 0.917 20 R CB 1.260 31.489 30.300 -0.119 0.000 1.173 20 R HN 0.436 nan 8.270 nan 0.000 0.472 21 L N 2.712 123.805 121.223 -0.217 0.000 2.282 21 L HA 0.371 4.711 4.340 -0.000 0.000 0.288 21 L C 0.477 177.350 176.870 0.005 0.000 1.033 21 L CA -0.203 54.572 54.840 -0.108 0.000 0.807 21 L CB 1.155 43.123 42.059 -0.151 0.000 1.209 21 L HN 0.471 nan 8.230 nan 0.000 0.423 22 E N 1.367 121.647 120.200 0.134 0.000 2.250 22 E HA 0.517 4.867 4.350 -0.000 0.000 0.269 22 E C -1.050 175.742 176.600 0.320 0.000 1.018 22 E CA -0.577 55.948 56.400 0.209 0.000 0.873 22 E CB 2.430 32.195 29.700 0.108 0.000 1.134 22 E HN 0.541 nan 8.360 nan 0.000 0.403 23 c N 1.971 120.745 118.600 0.290 0.000 2.516 23 c HA 0.451 5.021 4.570 -0.000 0.000 0.338 23 c C -1.089 173.051 174.090 0.084 0.000 1.132 23 c CA -0.498 55.918 56.329 0.145 0.000 1.310 23 c CB -0.033 42.496 42.510 0.032 0.000 1.898 23 c HN 0.560 nan 8.230 nan 0.000 0.452 24 V N 6.175 126.111 119.914 0.037 0.000 2.378 24 V HA 0.779 4.899 4.120 -0.000 0.000 0.288 24 V C -0.025 176.043 176.094 -0.042 0.000 1.016 24 V CA -0.352 61.954 62.300 0.011 0.000 0.840 24 V CB 0.938 32.771 31.823 0.016 0.000 0.994 24 V HN 1.132 nan 8.190 nan 0.000 0.431 25 V N 4.092 123.973 119.914 -0.056 0.000 2.686 25 V HA 0.969 5.089 4.120 -0.000 0.000 0.295 25 V C 0.137 176.145 176.094 -0.144 0.000 1.057 25 V CA 0.694 62.929 62.300 -0.109 0.000 1.012 25 V CB 1.453 33.231 31.823 -0.074 0.000 1.006 25 V HN 1.681 nan 8.190 nan 0.000 0.477 26 S N 2.586 118.133 115.700 -0.255 0.000 2.546 26 S HA 0.769 5.239 4.470 -0.000 0.000 0.272 26 S C 0.470 174.935 174.600 -0.226 0.000 1.140 26 S CA 0.072 58.129 58.200 -0.238 0.000 0.920 26 S CB 1.165 64.194 63.200 -0.286 0.000 1.083 26 S HN 2.654 nan 8.310 nan 0.000 0.476 27 G N 1.255 109.992 108.800 -0.104 0.000 2.199 27 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.254 27 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.254 27 G C -0.152 174.726 174.900 -0.036 0.000 0.982 27 G CA 0.341 45.411 45.100 -0.050 0.000 0.632 27 G HN 0.849 nan 8.290 nan 0.000 0.529 28 I N 1.195 121.734 120.570 -0.052 0.000 2.465 28 I HA 0.421 4.591 4.170 -0.000 0.000 0.291 28 I C 0.583 176.689 176.117 -0.019 0.000 1.014 28 I CA -0.651 60.632 61.300 -0.027 0.000 1.093 28 I CB 1.474 39.456 38.000 -0.030 0.000 1.267 28 I HN 0.071 nan 8.210 nan 0.000 0.431 29 T N 6.012 120.562 114.554 -0.007 0.000 2.750 29 T HA 0.247 4.597 4.350 -0.000 0.000 0.286 29 T C 1.362 176.065 174.700 0.005 0.000 0.911 29 T CA -0.203 61.894 62.100 -0.004 0.000 1.130 29 T CB -0.161 68.703 68.868 -0.007 0.000 0.873 29 T HN 0.312 nan 8.240 nan 0.000 0.536 30 I N 4.391 124.966 120.570 0.008 0.000 2.045 30 I HA -0.065 4.105 4.170 -0.000 0.000 0.233 30 I C 1.890 178.028 176.117 0.036 0.000 1.048 30 I CA 0.899 62.214 61.300 0.025 0.000 1.313 30 I CB -1.051 36.965 38.000 0.027 0.000 1.043 30 I HN 0.472 nan 8.210 nan 0.000 0.393 31 S N 0.954 116.673 115.700 0.031 0.000 2.780 31 S HA 0.347 4.817 4.470 -0.000 0.000 0.339 31 S C 0.662 175.238 174.600 -0.040 0.000 1.183 31 S CA 0.562 58.780 58.200 0.030 0.000 1.358 31 S CB -0.327 62.890 63.200 0.028 0.000 1.167 31 S HN 0.623 nan 8.310 nan 0.000 0.556 32 A N 3.590 126.366 122.820 -0.073 0.000 3.563 32 A HA 0.090 4.410 4.320 -0.000 0.000 0.182 32 A C 0.552 178.070 177.584 -0.110 0.000 1.299 32 A CA -0.190 51.723 52.037 -0.206 0.000 1.187 32 A CB -0.360 18.573 19.000 -0.112 0.000 0.836 32 A HN 0.561 nan 8.150 nan 0.000 0.400 33 T N 1.550 116.127 114.554 0.037 0.000 2.948 33 T HA 0.658 5.008 4.350 -0.000 0.000 0.285 33 T C 0.138 174.945 174.700 0.178 0.000 1.019 33 T CA 0.260 62.442 62.100 0.136 0.000 1.013 33 T CB 1.604 70.579 68.868 0.179 0.000 1.117 33 T HN 0.480 nan 8.240 nan 0.000 0.533 34 S N 0.648 116.473 115.700 0.208 0.000 2.646 34 S HA 0.501 4.971 4.470 -0.000 0.000 0.276 34 S C -0.213 174.451 174.600 0.107 0.000 1.222 34 S CA -0.790 57.473 58.200 0.104 0.000 1.014 34 S CB 1.050 64.216 63.200 -0.056 0.000 0.991 34 S HN 0.451 nan 8.310 nan 0.000 0.533 35 V N 2.688 122.619 119.914 0.029 0.000 2.383 35 V HA 0.318 4.438 4.120 -0.000 0.000 0.275 35 V C -0.979 175.106 176.094 -0.015 0.000 1.036 35 V CA -0.331 61.992 62.300 0.039 0.000 0.889 35 V CB -0.034 31.827 31.823 0.064 0.000 0.985 35 V HN 0.744 nan 8.190 nan 0.000 0.459 36 Y N 2.776 123.036 120.300 -0.067 0.000 2.453 36 Y HA 0.542 5.092 4.550 -0.000 0.000 0.326 36 Y C -0.445 175.351 175.900 -0.173 0.000 1.186 36 Y CA -0.433 57.664 58.100 -0.005 0.000 1.200 36 Y CB 1.874 40.323 38.460 -0.018 0.000 1.247 36 Y HN 0.583 nan 8.280 nan 0.000 0.482 37 W N 1.917 123.296 121.300 0.133 0.000 2.647 37 W HA 0.470 5.130 4.660 -0.000 0.000 0.328 37 W C -1.654 174.860 176.519 -0.009 0.000 1.018 37 W CA -0.802 56.596 57.345 0.089 0.000 1.245 37 W CB 0.874 30.332 29.460 -0.005 0.000 1.356 37 W HN 0.350 nan 8.180 nan 0.000 0.443 38 Y N 2.147 122.666 120.300 0.365 0.000 2.420 38 Y HA 0.576 5.126 4.550 -0.000 0.000 0.334 38 Y C 0.379 176.432 175.900 0.255 0.000 1.094 38 Y CA -1.180 57.109 58.100 0.315 0.000 1.126 38 Y CB 1.823 40.501 38.460 0.363 0.000 1.217 38 Y HN 0.231 nan 8.280 nan 0.000 0.462 39 R N 2.343 122.979 120.500 0.227 0.000 2.480 39 R HA 0.313 4.653 4.340 -0.000 0.000 0.306 39 R C -1.280 175.012 176.300 -0.013 0.000 0.958 39 R CA -0.565 55.479 56.100 -0.095 0.000 0.861 39 R CB 1.145 31.314 30.300 -0.220 0.000 1.171 39 R HN 0.833 nan 8.270 nan 0.000 0.445 40 E N 4.613 124.768 120.200 -0.076 0.000 2.173 40 E HA 0.181 4.531 4.350 -0.000 0.000 0.249 40 E C -0.803 175.761 176.600 -0.060 0.000 0.923 40 E CA -0.793 55.620 56.400 0.022 0.000 0.754 40 E CB 0.593 30.405 29.700 0.186 0.000 1.177 40 E HN 0.392 nan 8.360 nan 0.000 0.430 41 R N 3.026 123.499 120.500 -0.045 0.000 2.784 41 R HA 0.147 4.487 4.340 -0.000 0.000 0.266 41 R C -2.176 174.120 176.300 -0.006 0.000 1.044 41 R CA -1.129 54.954 56.100 -0.028 0.000 1.151 41 R CB 0.243 30.544 30.300 0.002 0.000 1.037 41 R HN 0.389 nan 8.270 nan 0.000 0.478 42 P HA 0.072 nan 4.420 nan 0.000 0.271 42 P C 0.161 177.469 177.300 0.013 0.000 1.220 42 P CA 0.547 63.652 63.100 0.008 0.000 0.768 42 P CB 1.128 32.836 31.700 0.014 0.000 0.848 43 G N 2.608 111.416 108.800 0.012 0.000 2.320 43 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.242 43 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.242 43 G C 0.267 175.175 174.900 0.014 0.000 1.033 43 G CA 0.117 45.224 45.100 0.013 0.000 0.620 43 G HN 0.572 nan 8.290 nan 0.000 0.517 44 E N -0.466 119.744 120.200 0.016 0.000 2.622 44 E HA 0.584 4.934 4.350 -0.000 0.000 0.255 44 E C 0.087 176.699 176.600 0.021 0.000 1.313 44 E CA -0.132 56.280 56.400 0.021 0.000 1.011 44 E CB 1.840 31.555 29.700 0.026 0.000 1.173 44 E HN 0.349 nan 8.360 nan 0.000 0.601 45 V N 1.380 121.310 119.914 0.027 0.000 2.713 45 V HA 0.280 4.400 4.120 -0.000 0.000 0.307 45 V C -0.228 175.894 176.094 0.048 0.000 1.052 45 V CA -0.528 61.785 62.300 0.023 0.000 0.967 45 V CB 1.177 33.013 31.823 0.022 0.000 1.019 45 V HN 0.458 nan 8.190 nan 0.000 0.459 46 I N 5.051 125.641 120.570 0.034 0.000 2.683 46 I HA 0.155 4.325 4.170 -0.000 0.000 0.286 46 I C 0.259 176.483 176.117 0.178 0.000 1.175 46 I CA 0.801 62.154 61.300 0.088 0.000 1.429 46 I CB 0.262 38.234 38.000 -0.047 0.000 1.371 46 I HN 0.684 nan 8.210 nan 0.000 0.569 47 Q N 5.699 125.669 119.800 0.283 0.000 2.416 47 Q HA 0.377 4.717 4.340 -0.000 0.000 0.281 47 Q C -1.055 175.183 176.000 0.397 0.000 1.067 47 Q CA -0.886 55.114 55.803 0.328 0.000 0.809 47 Q CB 2.575 31.417 28.738 0.174 0.000 1.418 47 Q HN 0.551 nan 8.270 nan 0.000 0.411 48 F N 2.845 122.877 119.950 0.136 0.000 2.563 48 F HA 0.022 4.549 4.527 -0.000 0.000 0.363 48 F C -0.063 175.658 175.800 -0.132 0.000 1.123 48 F CA 0.083 57.942 58.000 -0.234 0.000 1.307 48 F CB 0.605 39.520 39.000 -0.141 0.000 1.115 48 F HN 0.656 nan 8.300 nan 0.000 0.592 49 L N 6.818 127.470 121.223 -0.952 0.000 2.919 49 L HA 0.426 4.766 4.340 -0.000 0.000 0.169 49 L C -0.406 175.711 176.870 -1.255 0.000 1.228 49 L CA 1.159 55.475 54.840 -0.873 0.000 0.862 49 L CB 0.536 42.304 42.059 -0.485 0.000 1.313 49 L HN 0.496 nan 8.230 nan 0.000 0.526 50 V N -2.354 116.999 119.914 -0.934 0.000 3.206 50 V HA 0.902 5.022 4.120 -0.000 0.000 0.305 50 V C -1.067 175.024 176.094 -0.006 0.000 1.257 50 V CA 0.011 62.002 62.300 -0.515 0.000 1.057 50 V CB 1.212 32.866 31.823 -0.282 0.000 1.075 50 V HN 0.523 nan 8.190 nan 0.000 0.443 51 S N 1.040 116.811 115.700 0.119 0.000 2.537 51 S HA 0.768 5.238 4.470 -0.000 0.000 0.271 51 S C -1.314 173.273 174.600 -0.020 0.000 1.148 51 S CA -0.509 57.713 58.200 0.037 0.000 0.868 51 S CB 1.791 64.832 63.200 -0.266 0.000 1.115 51 S HN 1.873 nan 8.310 nan 0.000 0.461 52 I N 2.493 123.045 120.570 -0.030 0.000 2.418 52 I HA 0.553 4.723 4.170 -0.000 0.000 0.287 52 I C 0.018 176.113 176.117 -0.037 0.000 1.008 52 I CA -0.169 61.121 61.300 -0.017 0.000 1.104 52 I CB 1.754 39.772 38.000 0.031 0.000 1.264 52 I HN 0.837 nan 8.210 nan 0.000 0.438 53 S N 5.330 120.999 115.700 -0.052 0.000 2.625 53 S HA 0.051 4.521 4.470 -0.000 0.000 0.258 53 S C 0.656 175.264 174.600 0.014 0.000 1.256 53 S CA 0.016 58.199 58.200 -0.028 0.000 0.983 53 S CB 0.341 63.479 63.200 -0.102 0.000 1.032 53 S HN 0.750 nan 8.310 nan 0.000 0.572 54 Y N 1.027 121.327 120.300 0.002 0.000 2.243 54 Y HA -0.004 4.546 4.550 -0.000 0.000 0.293 54 Y C 1.838 177.742 175.900 0.006 0.000 1.124 54 Y CA 1.251 59.356 58.100 0.008 0.000 1.159 54 Y CB -1.092 37.375 38.460 0.012 0.000 1.008 54 Y HN 0.566 nan 8.280 nan 0.000 0.527 55 D N 0.022 119.935 120.400 -0.813 0.000 2.149 55 D HA -0.021 4.619 4.640 -0.000 0.000 0.198 55 D C 1.908 178.084 176.300 -0.207 0.000 0.990 55 D CA 1.749 55.443 54.000 -0.511 0.000 0.839 55 D CB -0.780 39.668 40.800 -0.586 0.000 0.948 55 D HN 0.645 nan 8.370 nan 0.000 0.460 56 G N -0.753 107.945 108.800 -0.170 0.000 2.425 56 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.177 56 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.177 56 G C 0.421 175.278 174.900 -0.071 0.000 0.999 56 G CA 0.195 45.245 45.100 -0.082 0.000 0.723 56 G HN 0.695 nan 8.290 nan 0.000 0.491 57 T N -0.721 113.775 114.554 -0.097 0.000 2.856 57 T HA 0.594 4.944 4.350 -0.000 0.000 0.306 57 T C -0.052 174.622 174.700 -0.044 0.000 1.062 57 T CA -0.034 62.027 62.100 -0.066 0.000 1.083 57 T CB 2.551 71.374 68.868 -0.074 0.000 0.984 57 T HN 0.881 nan 8.240 nan 0.000 0.542 58 V N 2.599 122.500 119.914 -0.021 0.000 2.569 58 V HA 0.521 4.641 4.120 -0.000 0.000 0.301 58 V C -0.035 176.070 176.094 0.019 0.000 1.044 58 V CA -1.145 61.152 62.300 -0.004 0.000 0.874 58 V CB 1.707 33.528 31.823 -0.003 0.000 1.002 58 V HN 1.094 nan 8.190 nan 0.000 0.424 59 R N 3.473 124.004 120.500 0.052 0.000 2.589 59 R HA 0.844 5.184 4.340 -0.000 0.000 0.293 59 R C -0.825 175.552 176.300 0.128 0.000 0.963 59 R CA -0.993 55.170 56.100 0.104 0.000 0.905 59 R CB 2.134 32.518 30.300 0.139 0.000 1.144 59 R HN 0.709 nan 8.270 nan 0.000 0.459 60 K N 0.899 121.347 120.400 0.081 0.000 2.318 60 K HA 0.305 4.625 4.320 -0.000 0.000 0.249 60 K C -0.786 175.825 176.600 0.017 0.000 0.942 60 K CA -1.070 55.181 56.287 -0.062 0.000 0.808 60 K CB 1.920 34.390 32.500 -0.050 0.000 1.189 60 K HN 0.512 nan 8.250 nan 0.000 0.428 61 E N 1.213 121.301 120.200 -0.187 0.000 2.438 61 E HA -0.051 4.299 4.350 -0.000 0.000 0.261 61 E C -0.573 176.068 176.600 0.069 0.000 1.103 61 E CA 0.298 56.726 56.400 0.046 0.000 0.959 61 E CB 0.737 30.386 29.700 -0.086 0.000 0.958 61 E HN 0.583 nan 8.360 nan 0.000 0.447 62 S N 1.824 117.591 115.700 0.111 0.000 2.549 62 S HA 0.383 4.853 4.470 -0.000 0.000 0.286 62 S C 1.078 175.715 174.600 0.062 0.000 1.314 62 S CA 0.760 59.009 58.200 0.082 0.000 1.062 62 S CB -0.225 63.025 63.200 0.083 0.000 0.865 62 S HN 1.045 nan 8.310 nan 0.000 0.498 63 G N 4.014 112.847 108.800 0.055 0.000 2.268 63 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.240 63 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.240 63 G C 0.253 175.191 174.900 0.063 0.000 1.010 63 G CA 0.027 45.160 45.100 0.054 0.000 0.618 63 G HN 0.733 nan 8.290 nan 0.000 0.516 64 I N 4.058 124.666 120.570 0.064 0.000 2.828 64 I HA 0.122 4.292 4.170 -0.000 0.000 0.292 64 I C -0.672 175.507 176.117 0.103 0.000 1.206 64 I CA -1.350 60.014 61.300 0.107 0.000 1.420 64 I CB -0.378 37.675 38.000 0.088 0.000 1.368 64 I HN 0.148 nan 8.210 nan 0.000 0.556 65 P HA 0.037 nan 4.420 nan 0.000 0.271 65 P C -0.089 177.240 177.300 0.048 0.000 1.244 65 P CA -0.404 62.730 63.100 0.057 0.000 0.793 65 P CB 0.681 32.401 31.700 0.033 0.000 0.984 66 S N -0.908 114.805 115.700 0.022 0.000 2.580 66 S HA 0.416 4.886 4.470 -0.000 0.000 0.274 66 S C 1.163 175.761 174.600 -0.004 0.000 1.329 66 S CA 0.509 58.718 58.200 0.015 0.000 1.036 66 S CB -0.963 62.240 63.200 0.006 0.000 0.919 66 S HN 0.880 nan 8.310 nan 0.000 0.515 67 G N 3.088 111.892 108.800 0.006 0.000 2.390 67 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.299 67 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.299 67 G C 0.593 175.491 174.900 -0.003 0.000 1.002 67 G CA 1.137 46.239 45.100 0.003 0.000 0.979 67 G HN 0.736 nan 8.290 nan 0.000 0.513 68 K N -0.971 119.392 120.400 -0.062 0.000 2.273 68 K HA 0.459 4.779 4.320 -0.000 0.000 0.206 68 K C 0.507 176.798 176.600 -0.515 0.000 1.072 68 K CA 0.428 56.526 56.287 -0.314 0.000 0.953 68 K CB 0.231 32.429 32.500 -0.502 0.000 1.043 68 K HN 0.248 nan 8.250 nan 0.000 0.477 69 F N 1.227 121.141 119.950 -0.061 0.000 2.523 69 F HA 0.522 5.049 4.527 -0.000 0.000 0.329 69 F C -0.302 175.402 175.800 -0.161 0.000 1.061 69 F CA -0.736 57.163 58.000 -0.168 0.000 0.967 69 F CB 1.865 40.766 39.000 -0.165 0.000 1.218 69 F HN -0.141 nan 8.300 nan 0.000 0.480 70 E N 0.932 121.109 120.200 -0.040 0.000 2.321 70 E HA 0.633 4.982 4.350 -0.000 0.000 0.278 70 E C -1.733 174.777 176.600 -0.150 0.000 0.902 70 E CA -0.783 55.570 56.400 -0.078 0.000 0.758 70 E CB 3.154 32.802 29.700 -0.085 0.000 1.213 70 E HN 0.317 nan 8.360 nan 0.000 0.426 71 V N 1.063 120.915 119.914 -0.103 0.000 2.962 71 V HA 0.570 4.690 4.120 -0.000 0.000 0.313 71 V C -0.688 175.385 176.094 -0.036 0.000 1.099 71 V CA -0.916 61.319 62.300 -0.108 0.000 0.971 71 V CB 2.112 33.901 31.823 -0.056 0.000 1.028 71 V HN 0.834 nan 8.190 nan 0.000 0.430 72 D N 2.038 122.436 120.400 -0.004 0.000 2.615 72 D HA 0.675 5.315 4.640 -0.000 0.000 0.267 72 D C -0.937 175.400 176.300 0.062 0.000 1.236 72 D CA -1.160 52.852 54.000 0.021 0.000 0.839 72 D CB 2.032 42.834 40.800 0.003 0.000 1.380 72 D HN 0.615 nan 8.370 nan 0.000 0.433 73 R N -0.018 120.514 120.500 0.054 0.000 2.797 73 R HA 0.503 4.843 4.340 -0.000 0.000 0.274 73 R C -1.298 175.031 176.300 0.050 0.000 1.652 73 R CA -0.610 55.531 56.100 0.067 0.000 1.175 73 R CB -0.159 30.188 30.300 0.078 0.000 1.283 73 R HN 0.203 nan 8.270 nan 0.000 0.513 74 I N 5.202 125.799 120.570 0.045 0.000 2.406 74 I HA 0.171 4.340 4.170 -0.000 0.000 0.293 74 I C -1.213 174.924 176.117 0.034 0.000 1.101 74 I CA -2.319 59.002 61.300 0.034 0.000 1.334 74 I CB 0.905 38.922 38.000 0.029 0.000 1.421 74 I HN 0.555 nan 8.210 nan 0.000 0.513 75 P HA -0.105 nan 4.420 nan 0.000 0.222 75 P C 1.020 178.333 177.300 0.021 0.000 1.153 75 P CA 1.056 64.174 63.100 0.030 0.000 0.798 75 P CB 0.524 32.245 31.700 0.034 0.000 0.796 76 E N 0.533 120.745 120.200 0.020 0.000 2.058 76 E HA -0.125 4.224 4.350 -0.000 0.000 0.194 76 E C 1.650 178.258 176.600 0.014 0.000 0.997 76 E CA 2.164 58.573 56.400 0.015 0.000 0.801 76 E CB -1.258 28.451 29.700 0.015 0.000 0.746 76 E HN 0.378 nan 8.360 nan 0.000 0.450 77 T N -2.539 112.024 114.554 0.016 0.000 3.251 77 T HA 0.259 4.609 4.350 -0.000 0.000 0.259 77 T C 0.232 174.942 174.700 0.016 0.000 0.998 77 T CA -0.057 62.052 62.100 0.015 0.000 0.905 77 T CB -0.104 68.774 68.868 0.018 0.000 1.067 77 T HN -0.089 nan 8.240 nan 0.000 0.569 78 S N 1.266 116.975 115.700 0.014 0.000 3.268 78 S HA -0.134 4.336 4.470 -0.000 0.000 0.347 78 S C 0.302 174.913 174.600 0.019 0.000 0.925 78 S CA 1.083 59.290 58.200 0.011 0.000 1.286 78 S CB -1.625 61.571 63.200 -0.008 0.000 0.890 78 S HN 1.052 nan 8.310 nan 0.000 0.495 79 T N -0.374 114.203 114.554 0.038 0.000 2.956 79 T HA 0.614 4.964 4.350 -0.000 0.000 0.312 79 T C -0.875 173.880 174.700 0.092 0.000 1.151 79 T CA 0.042 62.178 62.100 0.061 0.000 1.024 79 T CB 2.079 70.981 68.868 0.057 0.000 1.140 79 T HN 0.255 nan 8.240 nan 0.000 0.473 80 S N 2.144 117.935 115.700 0.152 0.000 2.503 80 S HA 0.779 5.249 4.470 -0.000 0.000 0.301 80 S C -0.917 173.859 174.600 0.293 0.000 1.087 80 S CA -0.366 57.972 58.200 0.229 0.000 1.042 80 S CB 1.494 64.892 63.200 0.329 0.000 1.043 80 S HN 0.832 nan 8.310 nan 0.000 0.489 81 T N 4.591 119.234 114.554 0.149 0.000 2.840 81 T HA 0.410 4.760 4.350 -0.000 0.000 0.287 81 T C -1.050 173.465 174.700 -0.309 0.000 0.991 81 T CA -0.427 61.663 62.100 -0.017 0.000 0.964 81 T CB 1.077 69.920 68.868 -0.042 0.000 0.954 81 T HN 0.562 nan 8.240 nan 0.000 0.438 82 L N 3.920 124.698 121.223 -0.743 0.000 2.276 82 L HA 0.582 4.922 4.340 -0.000 0.000 0.286 82 L C -0.141 176.390 176.870 -0.566 0.000 1.061 82 L CA 0.359 54.612 54.840 -0.978 0.000 0.807 82 L CB 0.807 41.774 42.059 -1.821 0.000 1.177 82 L HN 0.572 nan 8.230 nan 0.000 0.429 83 T N 6.874 121.177 114.554 -0.419 0.000 2.771 83 T HA 0.573 4.923 4.350 -0.000 0.000 0.281 83 T C -0.090 174.342 174.700 -0.446 0.000 0.982 83 T CA -0.095 61.761 62.100 -0.407 0.000 0.978 83 T CB 0.615 69.231 68.868 -0.420 0.000 0.930 83 T HN 0.434 nan 8.240 nan 0.000 0.447 84 I N 4.479 124.789 120.570 -0.433 0.000 2.382 84 I HA 0.291 4.461 4.170 -0.000 0.000 0.285 84 I C 0.172 176.055 176.117 -0.391 0.000 1.007 84 I CA -0.944 60.101 61.300 -0.425 0.000 1.142 84 I CB 0.806 38.620 38.000 -0.311 0.000 1.289 84 I HN 0.520 nan 8.210 nan 0.000 0.453 85 H N 4.587 123.494 119.070 -0.272 0.000 2.547 85 H HA 0.096 4.652 4.556 -0.000 0.000 0.362 85 H C 0.654 175.866 175.328 -0.193 0.000 1.181 85 H CA -0.231 55.697 56.048 -0.200 0.000 1.376 85 H CB 0.709 30.363 29.762 -0.180 0.000 1.488 85 H HN 0.582 nan 8.280 nan 0.000 0.583 86 N N 0.722 119.430 118.700 0.014 0.000 2.700 86 N HA -0.214 4.525 4.740 -0.000 0.000 0.265 86 N C -0.605 174.872 175.510 -0.056 0.000 0.975 86 N CA 0.336 53.367 53.050 -0.033 0.000 0.800 86 N CB -1.077 37.383 38.487 -0.044 0.000 0.908 86 N HN 0.376 nan 8.380 nan 0.000 0.551 87 V N 0.620 120.500 119.914 -0.057 0.000 2.928 87 V HA 0.076 4.196 4.120 -0.000 0.000 0.307 87 V C 0.778 176.859 176.094 -0.022 0.000 1.105 87 V CA 1.158 63.426 62.300 -0.053 0.000 1.223 87 V CB 0.560 32.357 31.823 -0.043 0.000 0.930 87 V HN 0.616 nan 8.190 nan 0.000 0.499 88 E N 4.519 124.716 120.200 -0.004 0.000 2.460 88 E HA 0.454 4.804 4.350 -0.000 0.000 0.277 88 E C -0.162 176.459 176.600 0.035 0.000 1.010 88 E CA -1.036 55.371 56.400 0.012 0.000 0.838 88 E CB 0.959 30.661 29.700 0.004 0.000 1.448 88 E HN 0.253 nan 8.360 nan 0.000 0.462 89 K N 0.441 120.862 120.400 0.036 0.000 2.063 89 K HA -0.197 4.122 4.320 -0.000 0.000 0.208 89 K C 1.905 178.540 176.600 0.057 0.000 1.048 89 K CA 2.276 58.591 56.287 0.047 0.000 0.928 89 K CB -0.385 32.140 32.500 0.041 0.000 0.713 89 K HN 0.673 nan 8.250 nan 0.000 0.442 90 Q N 0.397 120.229 119.800 0.054 0.000 2.515 90 Q HA -0.048 4.292 4.340 -0.000 0.000 0.212 90 Q C 0.161 176.220 176.000 0.097 0.000 0.970 90 Q CA 0.861 56.703 55.803 0.065 0.000 0.941 90 Q CB 0.127 28.898 28.738 0.056 0.000 0.998 90 Q HN 0.094 nan 8.270 nan 0.000 0.518 91 D N 0.672 121.139 120.400 0.112 0.000 2.349 91 D HA 0.185 4.825 4.640 -0.000 0.000 0.214 91 D C 0.102 176.539 176.300 0.230 0.000 1.063 91 D CA -0.026 54.089 54.000 0.191 0.000 0.847 91 D CB 0.423 41.305 40.800 0.136 0.000 0.933 91 D HN 0.316 nan 8.370 nan 0.000 0.513 92 I N 1.574 122.230 120.570 0.142 0.000 2.517 92 I HA 0.260 4.430 4.170 -0.000 0.000 0.285 92 I C 0.490 176.660 176.117 0.089 0.000 1.106 92 I CA 0.128 61.503 61.300 0.125 0.000 1.402 92 I CB 0.439 38.487 38.000 0.080 0.000 1.399 92 I HN -0.088 nan 8.210 nan 0.000 0.535 93 A N 4.414 127.283 122.820 0.081 0.000 2.415 93 A HA 0.555 4.875 4.320 -0.000 0.000 0.294 93 A C -0.764 176.737 177.584 -0.139 0.000 1.019 93 A CA -0.664 51.323 52.037 -0.084 0.000 0.603 93 A CB 0.914 19.773 19.000 -0.236 0.000 1.382 93 A HN 0.426 nan 8.150 nan 0.000 0.483 94 T N 1.275 115.676 114.554 -0.254 0.000 2.767 94 T HA 0.595 4.945 4.350 -0.000 0.000 0.284 94 T C -1.256 173.141 174.700 -0.505 0.000 0.973 94 T CA 0.408 62.329 62.100 -0.299 0.000 0.996 94 T CB 0.080 68.745 68.868 -0.339 0.000 0.927 94 T HN 0.340 nan 8.240 nan 0.000 0.456 95 Y N 2.187 122.376 120.300 -0.184 0.000 2.328 95 Y HA 0.504 5.054 4.550 0.000 0.000 0.337 95 Y C -0.374 175.504 175.900 -0.037 0.000 1.008 95 Y CA -0.898 57.223 58.100 0.035 0.000 1.129 95 Y CB 0.933 39.514 38.460 0.201 0.000 1.185 95 Y HN 0.575 nan 8.280 nan 0.000 0.476 96 Y N 1.784 122.302 120.300 0.363 0.000 2.429 96 Y HA 0.566 5.116 4.550 -0.000 0.000 0.342 96 Y C 0.006 175.868 175.900 -0.063 0.000 1.004 96 Y CA -1.463 56.754 58.100 0.195 0.000 1.075 96 Y CB 1.442 40.067 38.460 0.276 0.000 1.214 96 Y HN 0.701 nan 8.280 nan 0.000 0.455 97 c N 0.798 119.241 118.600 -0.262 0.000 2.435 97 c HA 1.040 5.610 4.570 -0.000 0.000 0.333 97 c C -0.152 173.679 174.090 -0.431 0.000 1.202 97 c CA -0.742 55.117 56.329 -0.783 0.000 1.830 97 c CB 0.300 42.019 42.510 -1.319 0.000 2.326 97 c HN 1.057 nan 8.230 nan 0.000 0.507 98 A N 3.307 125.857 122.820 -0.451 0.000 2.606 98 A HA 0.953 5.273 4.320 -0.000 0.000 0.293 98 A C -1.031 176.335 177.584 -0.363 0.000 1.082 98 A CA -0.473 51.201 52.037 -0.605 0.000 0.685 98 A CB 1.400 19.544 19.000 -1.426 0.000 1.284 98 A HN 2.142 nan 8.150 nan 0.000 0.408 99 L N -3.018 117.961 121.223 -0.407 0.000 2.600 99 L HA 0.810 5.150 4.340 -0.000 0.000 0.257 99 L C -2.020 174.661 176.870 -0.315 0.000 1.048 99 L CA -0.988 53.735 54.840 -0.195 0.000 0.869 99 L CB 1.549 43.594 42.059 -0.023 0.000 1.482 99 L HN 0.783 nan 8.230 nan 0.000 0.408 100 W N 1.267 122.552 121.300 -0.025 0.000 2.332 100 W HA 0.483 5.143 4.660 -0.000 0.000 0.306 100 W C 0.165 176.672 176.519 -0.020 0.000 1.149 100 W CA 0.084 57.406 57.345 -0.037 0.000 1.271 100 W CB 1.170 30.619 29.460 -0.018 0.000 1.243 100 W HN 0.503 nan 8.180 nan 0.000 0.459 101 E N 2.973 123.275 120.200 0.171 0.000 2.146 101 E HA 0.571 4.921 4.350 -0.000 0.000 0.282 101 E C -0.187 176.481 176.600 0.114 0.000 0.989 101 E CA -0.622 55.839 56.400 0.101 0.000 0.799 101 E CB 0.956 30.683 29.700 0.045 0.000 1.088 101 E HN 0.508 nan 8.360 nan 0.000 0.397 102 A N 4.057 126.926 122.820 0.081 0.000 2.407 102 A HA 0.094 4.414 4.320 -0.000 0.000 0.248 102 A C 0.448 178.057 177.584 0.042 0.000 1.082 102 A CA -0.210 51.861 52.037 0.056 0.000 0.785 102 A CB 0.794 19.812 19.000 0.030 0.000 1.020 102 A HN 0.816 nan 8.150 nan 0.000 0.489 103 Q N 0.466 120.287 119.800 0.034 0.000 2.453 103 Q HA 0.119 4.459 4.340 -0.000 0.000 0.192 103 Q C 1.325 177.334 176.000 0.014 0.000 0.965 103 Q CA 1.114 56.932 55.803 0.026 0.000 0.836 103 Q CB -0.420 28.334 28.738 0.028 0.000 1.069 103 Q HN 0.862 nan 8.270 nan 0.000 0.594 104 Q N 0.137 119.942 119.800 0.010 0.000 2.652 104 Q HA 0.131 4.470 4.340 -0.000 0.000 0.211 104 Q C 0.251 176.251 176.000 -0.001 0.000 0.858 104 Q CA 0.539 56.344 55.803 0.004 0.000 0.895 104 Q CB 0.755 29.494 28.738 0.003 0.000 1.194 104 Q HN 0.390 nan 8.270 nan 0.000 0.645 105 E N -0.313 119.885 120.200 -0.003 0.000 2.493 105 E HA 0.475 4.825 4.350 -0.000 0.000 0.243 105 E C -0.929 175.662 176.600 -0.014 0.000 0.875 105 E CA -1.022 55.372 56.400 -0.009 0.000 0.872 105 E CB 0.761 30.455 29.700 -0.010 0.000 1.476 105 E HN 0.022 nan 8.360 nan 0.000 0.394 106 L N 0.141 121.351 121.223 -0.022 0.000 2.326 106 L HA 0.479 4.819 4.340 -0.000 0.000 0.278 106 L C 0.634 177.484 176.870 -0.033 0.000 1.092 106 L CA 1.409 56.229 54.840 -0.033 0.000 0.810 106 L CB 0.390 42.427 42.059 -0.038 0.000 1.153 106 L HN 0.882 nan 8.230 nan 0.000 0.439 107 G N 2.932 111.706 108.800 -0.044 0.000 2.131 107 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.201 107 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.201 107 G C 0.105 174.992 174.900 -0.022 0.000 1.000 107 G CA 0.058 45.134 45.100 -0.040 0.000 0.680 107 G HN 0.543 nan 8.290 nan 0.000 0.514 108 K N 0.396 120.788 120.400 -0.013 0.000 3.157 108 K HA 0.204 4.524 4.320 -0.000 0.000 0.173 108 K C 0.081 176.701 176.600 0.032 0.000 1.127 108 K CA -0.176 56.117 56.287 0.010 0.000 0.849 108 K CB 0.713 33.217 32.500 0.007 0.000 1.038 108 K HN 0.794 nan 8.250 nan 0.000 0.603 109 K N 0.195 120.628 120.400 0.055 0.000 2.267 109 K HA 0.677 4.997 4.320 -0.000 0.000 0.246 109 K C -0.488 176.261 176.600 0.248 0.000 0.954 109 K CA -0.786 55.582 56.287 0.135 0.000 0.824 109 K CB 1.985 34.545 32.500 0.101 0.000 1.167 109 K HN 0.007 nan 8.250 nan 0.000 0.431 110 I N 1.305 122.036 120.570 0.268 0.000 2.608 110 I HA 0.285 4.455 4.170 -0.000 0.000 0.295 110 I C -0.832 175.329 176.117 0.073 0.000 1.049 110 I CA -1.048 60.363 61.300 0.185 0.000 1.063 110 I CB 2.377 40.421 38.000 0.073 0.000 1.248 110 I HN 0.638 nan 8.210 nan 0.000 0.424 111 K N 5.232 125.481 120.400 -0.252 0.000 2.264 111 K HA 0.490 4.810 4.320 -0.000 0.000 0.277 111 K C -1.157 175.232 176.600 -0.350 0.000 1.067 111 K CA -0.427 55.410 56.287 -0.750 0.000 0.900 111 K CB 0.953 32.557 32.500 -1.493 0.000 1.124 111 K HN 0.370 nan 8.250 nan 0.000 0.469 112 V N 5.776 125.506 119.914 -0.307 0.000 2.465 112 V HA 0.343 4.463 4.120 -0.000 0.000 0.279 112 V C -0.296 175.677 176.094 -0.201 0.000 1.045 112 V CA -0.442 61.777 62.300 -0.134 0.000 0.938 112 V CB 0.431 32.201 31.823 -0.088 0.000 0.986 112 V HN 0.551 nan 8.190 nan 0.000 0.467 113 F N 1.832 121.655 119.950 -0.212 0.000 2.507 113 F HA 0.747 5.274 4.527 -0.000 0.000 0.327 113 F C 0.952 176.693 175.800 -0.098 0.000 1.068 113 F CA -0.396 57.487 58.000 -0.194 0.000 0.965 113 F CB 1.613 40.446 39.000 -0.278 0.000 1.192 113 F HN 0.599 nan 8.300 nan 0.000 0.476 114 G N 1.173 110.050 108.800 0.129 0.000 2.580 114 G HA2 0.364 4.324 3.960 -0.000 0.000 0.278 114 G HA3 0.364 4.324 3.960 -0.000 0.000 0.278 114 G C -1.895 173.125 174.900 0.200 0.000 1.212 114 G CA -1.125 44.039 45.100 0.105 0.000 0.939 114 G HN 0.456 nan 8.290 nan 0.000 0.513 115 P HA 0.107 nan 4.420 nan 0.000 0.223 115 P C 0.857 178.281 177.300 0.208 0.000 1.151 115 P CA 1.344 64.534 63.100 0.149 0.000 0.787 115 P CB 0.182 31.921 31.700 0.065 0.000 0.788 116 G N -1.070 107.816 108.800 0.143 0.000 2.675 116 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.686 116 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.686 116 G C -0.999 173.853 174.900 -0.079 0.000 1.215 116 G CA -0.705 44.317 45.100 -0.130 0.000 0.777 116 G HN 0.172 nan 8.290 nan 0.000 0.638 117 T N 2.297 116.816 114.554 -0.060 0.000 2.848 117 T HA 0.594 4.944 4.350 -0.000 0.000 0.285 117 T C 0.008 174.723 174.700 0.026 0.000 0.995 117 T CA -0.746 61.365 62.100 0.020 0.000 0.970 117 T CB 1.553 70.482 68.868 0.101 0.000 0.976 117 T HN 0.614 nan 8.240 nan 0.000 0.441 118 K N 2.281 122.681 120.400 0.000 0.000 2.211 118 K HA 0.454 4.774 4.320 -0.000 0.000 0.275 118 K C -0.808 175.828 176.600 0.060 0.000 1.024 118 K CA -0.907 55.391 56.287 0.018 0.000 0.887 118 K CB 1.560 34.039 32.500 -0.034 0.000 1.084 118 K HN 0.275 nan 8.250 nan 0.000 0.463 119 L N 5.463 126.772 121.223 0.144 0.000 2.260 119 L HA 0.361 4.701 4.340 -0.000 0.000 0.289 119 L C -0.890 176.033 176.870 0.089 0.000 1.057 119 L CA -0.049 54.864 54.840 0.121 0.000 0.811 119 L CB 0.318 42.500 42.059 0.205 0.000 1.184 119 L HN 0.517 nan 8.230 nan 0.000 0.429 120 I N 6.227 126.831 120.570 0.057 0.000 2.354 120 I HA 0.359 4.528 4.170 -0.000 0.000 0.292 120 I C -0.658 175.510 176.117 0.084 0.000 0.989 120 I CA -0.595 60.744 61.300 0.065 0.000 1.188 120 I CB 1.580 39.608 38.000 0.047 0.000 1.342 120 I HN 0.375 nan 8.210 nan 0.000 0.457 121 I N 5.801 126.424 120.570 0.089 0.000 2.382 121 I HA 0.277 4.447 4.170 -0.000 0.000 0.285 121 I C 0.432 176.606 176.117 0.094 0.000 1.007 121 I CA -0.292 61.057 61.300 0.080 0.000 1.142 121 I CB 1.250 39.288 38.000 0.063 0.000 1.289 121 I HN 0.569 nan 8.210 nan 0.000 0.453 122 T N 0.638 115.252 114.554 0.099 0.000 2.952 122 T HA 0.471 4.821 4.350 -0.000 0.000 0.286 122 T C 0.552 175.282 174.700 0.051 0.000 1.024 122 T CA -0.571 61.585 62.100 0.093 0.000 1.029 122 T CB 2.218 71.154 68.868 0.113 0.000 1.094 122 T HN 0.341 nan 8.240 nan 0.000 0.515 123 D N 0.293 120.714 120.400 0.035 0.000 2.120 123 D HA 0.121 4.761 4.640 -0.000 0.000 0.202 123 D C 0.417 176.720 176.300 0.006 0.000 0.972 123 D CA 1.150 55.161 54.000 0.019 0.000 0.837 123 D CB 0.187 40.996 40.800 0.015 0.000 0.989 123 D HN 0.525 nan 8.370 nan 0.000 0.469 124 K N 0.440 120.836 120.400 -0.007 0.000 2.267 124 K HA 0.386 4.706 4.320 -0.000 0.000 0.246 124 K C -0.361 176.223 176.600 -0.028 0.000 0.954 124 K CA -0.723 55.553 56.287 -0.018 0.000 0.824 124 K CB 1.920 34.404 32.500 -0.028 0.000 1.167 124 K HN -0.065 nan 8.250 nan 0.000 0.431 125 Q N 1.414 121.200 119.800 -0.022 0.000 2.392 125 Q HA 0.158 4.498 4.340 -0.000 0.000 0.262 125 Q C -0.527 175.445 176.000 -0.046 0.000 1.003 125 Q CA -0.032 55.758 55.803 -0.022 0.000 0.888 125 Q CB 0.538 29.269 28.738 -0.011 0.000 1.260 125 Q HN 0.311 nan 8.270 nan 0.000 0.435 126 L N 2.221 123.411 121.223 -0.054 0.000 2.292 126 L HA 0.288 4.628 4.340 -0.000 0.000 0.284 126 L C -0.294 176.553 176.870 -0.039 0.000 1.065 126 L CA -0.352 54.438 54.840 -0.084 0.000 0.806 126 L CB 0.747 42.727 42.059 -0.131 0.000 1.175 126 L HN 0.427 nan 8.230 nan 0.000 0.431 127 D N 3.722 124.099 120.400 -0.039 0.000 2.434 127 D HA 0.694 5.334 4.640 -0.000 0.000 0.275 127 D C -0.499 175.794 176.300 -0.013 0.000 1.172 127 D CA 0.216 54.206 54.000 -0.017 0.000 0.916 127 D CB 1.610 42.400 40.800 -0.016 0.000 1.041 127 D HN 0.689 nan 8.370 nan 0.000 0.501 128 A N 1.483 124.303 122.820 0.001 0.000 2.522 128 A HA 0.368 4.688 4.320 -0.000 0.000 0.294 128 A C -1.590 176.016 177.584 0.037 0.000 1.001 128 A CA -0.892 51.152 52.037 0.012 0.000 0.642 128 A CB 1.071 20.071 19.000 -0.000 0.000 1.326 128 A HN 0.124 nan 8.150 nan 0.000 0.435 129 D N 0.352 120.779 120.400 0.045 0.000 2.312 129 D HA 0.436 5.075 4.640 -0.000 0.000 0.252 129 D C 0.164 176.524 176.300 0.099 0.000 1.150 129 D CA 0.427 54.468 54.000 0.068 0.000 0.870 129 D CB 1.509 42.343 40.800 0.057 0.000 1.153 129 D HN 0.305 nan 8.370 nan 0.000 0.457 130 V N 2.722 122.722 119.914 0.144 0.000 3.432 130 V HA 0.031 4.151 4.120 -0.000 0.000 0.298 130 V C 0.588 176.824 176.094 0.237 0.000 1.464 130 V CA 0.269 62.700 62.300 0.217 0.000 1.046 130 V CB -0.025 31.976 31.823 0.297 0.000 0.887 130 V HN 0.688 nan 8.190 nan 0.000 0.441 131 S N 1.705 117.508 115.700 0.172 0.000 2.568 131 S HA 0.256 4.726 4.470 -0.000 0.000 0.282 131 S C -2.600 172.052 174.600 0.086 0.000 1.338 131 S CA -0.792 57.486 58.200 0.129 0.000 1.045 131 S CB 0.596 63.854 63.200 0.096 0.000 0.873 131 S HN 0.168 nan 8.310 nan 0.000 0.516 132 P HA 0.170 nan 4.420 nan 0.000 0.267 132 P C -0.666 176.673 177.300 0.065 0.000 1.205 132 P CA -0.086 63.031 63.100 0.027 0.000 0.765 132 P CB 0.318 31.847 31.700 -0.286 0.000 0.828 133 K N 5.374 125.850 120.400 0.125 0.000 2.253 133 K HA 0.362 4.682 4.320 -0.000 0.000 0.277 133 K C -2.309 174.347 176.600 0.092 0.000 1.053 133 K CA -2.108 54.230 56.287 0.086 0.000 0.892 133 K CB 0.720 33.271 32.500 0.085 0.000 1.102 133 K HN 0.348 nan 8.250 nan 0.000 0.469 134 P HA 0.246 nan 4.420 nan 0.000 0.276 134 P C -0.742 176.592 177.300 0.056 0.000 1.252 134 P CA -0.334 62.803 63.100 0.061 0.000 0.802 134 P CB 0.966 32.673 31.700 0.011 0.000 1.035 135 T N 1.762 116.371 114.554 0.092 0.000 3.483 135 T HA 0.296 4.646 4.350 -0.000 0.000 0.329 135 T C -0.115 174.619 174.700 0.057 0.000 1.014 135 T CA -0.425 61.693 62.100 0.031 0.000 1.056 135 T CB 0.305 69.216 68.868 0.071 0.000 1.090 135 T HN 0.174 nan 8.240 nan 0.000 0.460 136 I N 2.952 123.442 120.570 -0.133 0.000 2.575 136 I HA 0.431 4.601 4.170 -0.000 0.000 0.285 136 I C -0.411 175.635 176.117 -0.117 0.000 1.085 136 I CA -0.315 60.900 61.300 -0.142 0.000 1.403 136 I CB 0.127 37.894 38.000 -0.388 0.000 1.409 136 I HN 0.596 nan 8.210 nan 0.000 0.557 137 F N 5.430 125.601 119.950 0.369 0.000 2.659 137 F HA 0.437 4.964 4.527 0.000 0.000 0.342 137 F C -0.074 175.978 175.800 0.420 0.000 1.168 137 F CA -0.405 57.784 58.000 0.315 0.000 1.003 137 F CB 1.308 40.472 39.000 0.273 0.000 1.267 137 F HN 0.165 nan 8.300 nan 0.000 0.463 138 L N 4.597 126.070 121.223 0.416 0.000 2.375 138 L HA 0.513 4.853 4.340 -0.000 0.000 0.271 138 L C -1.954 175.037 176.870 0.203 0.000 1.107 138 L CA -1.954 53.101 54.840 0.359 0.000 0.806 138 L CB 0.445 42.651 42.059 0.246 0.000 1.146 138 L HN 0.325 nan 8.230 nan 0.000 0.447 139 P HA -0.026 nan 4.420 nan 0.000 0.270 139 P C -0.695 176.610 177.300 0.008 0.000 1.221 139 P CA -0.241 62.841 63.100 -0.029 0.000 0.788 139 P CB 0.371 31.975 31.700 -0.159 0.000 0.904 140 S N 0.630 116.324 115.700 -0.010 0.000 2.537 140 S HA 0.228 4.698 4.470 -0.000 0.000 0.275 140 S C 1.315 175.907 174.600 -0.014 0.000 1.272 140 S CA -0.603 57.596 58.200 -0.001 0.000 1.050 140 S CB -0.048 63.145 63.200 -0.012 0.000 0.961 140 S HN 0.305 nan 8.310 nan 0.000 0.496 141 I N 2.643 123.211 120.570 -0.003 0.000 2.113 141 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 141 I C 2.959 179.067 176.117 -0.015 0.000 1.064 141 I CA 1.890 63.186 61.300 -0.007 0.000 1.320 141 I CB -1.112 36.888 38.000 0.000 0.000 1.028 141 I HN 0.866 nan 8.210 nan 0.000 0.406 142 A N 0.435 123.246 122.820 -0.015 0.000 1.927 142 A HA -0.348 3.972 4.320 -0.000 0.000 0.220 142 A C 2.341 179.909 177.584 -0.027 0.000 1.185 142 A CA 2.437 54.463 52.037 -0.019 0.000 0.639 142 A CB -0.907 18.081 19.000 -0.019 0.000 0.820 142 A HN 0.616 nan 8.150 nan 0.000 0.451 143 E N -0.815 119.364 120.200 -0.035 0.000 2.118 143 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 143 E C 1.640 178.213 176.600 -0.046 0.000 0.992 143 E CA 1.585 57.957 56.400 -0.046 0.000 0.804 143 E CB -0.255 29.408 29.700 -0.061 0.000 0.741 143 E HN 0.559 nan 8.360 nan 0.000 0.458 144 T N 0.381 114.908 114.554 -0.044 0.000 3.077 144 T HA -0.070 4.280 4.350 -0.000 0.000 0.269 144 T C 1.018 175.701 174.700 -0.028 0.000 1.146 144 T CA 1.065 63.141 62.100 -0.041 0.000 1.091 144 T CB -0.031 68.816 68.868 -0.034 0.000 0.892 144 T HN 0.070 nan 8.240 nan 0.000 0.533 145 K N -0.070 120.315 120.400 -0.025 0.000 2.358 145 K HA 0.380 4.700 4.320 -0.000 0.000 0.197 145 K C 0.992 177.580 176.600 -0.020 0.000 1.025 145 K CA -0.168 56.108 56.287 -0.019 0.000 1.104 145 K CB 0.140 32.631 32.500 -0.015 0.000 0.855 145 K HN 0.150 nan 8.250 nan 0.000 0.531 146 L N 0.707 121.914 121.223 -0.026 0.000 2.040 146 L HA 0.017 4.357 4.340 -0.000 0.000 0.208 146 L C 0.784 177.640 176.870 -0.024 0.000 1.186 146 L CA 1.387 56.212 54.840 -0.026 0.000 1.017 146 L CB -0.126 41.914 42.059 -0.032 0.000 1.011 146 L HN 0.079 nan 8.230 nan 0.000 0.561 147 Q N -0.152 119.631 119.800 -0.028 0.000 2.228 147 Q HA 0.084 4.424 4.340 -0.000 0.000 0.211 147 Q C -0.477 175.508 176.000 -0.026 0.000 0.890 147 Q CA -0.003 55.785 55.803 -0.024 0.000 0.953 147 Q CB 0.129 28.852 28.738 -0.026 0.000 1.053 147 Q HN 0.352 nan 8.270 nan 0.000 0.471 148 K N -0.543 119.841 120.400 -0.027 0.000 3.035 148 K HA -0.240 4.080 4.320 -0.000 0.000 0.262 148 K C -0.501 176.077 176.600 -0.036 0.000 1.024 148 K CA 0.403 56.674 56.287 -0.026 0.000 0.748 148 K CB -1.387 31.103 32.500 -0.017 0.000 1.247 148 K HN 0.399 nan 8.250 nan 0.000 0.482 149 A N -0.224 122.565 122.820 -0.051 0.000 2.347 149 A HA 0.906 5.226 4.320 -0.000 0.000 0.301 149 A C 0.228 177.746 177.584 -0.110 0.000 1.163 149 A CA -0.034 51.958 52.037 -0.075 0.000 0.860 149 A CB 1.785 20.741 19.000 -0.073 0.000 1.367 149 A HN 0.312 nan 8.150 nan 0.000 0.461 150 G N -1.146 107.550 108.800 -0.174 0.000 2.667 150 G HA2 0.559 4.519 3.960 -0.000 0.000 0.298 150 G HA3 0.559 4.519 3.960 -0.000 0.000 0.298 150 G C -1.262 173.431 174.900 -0.345 0.000 1.377 150 G CA -0.280 44.663 45.100 -0.263 0.000 0.964 150 G HN 0.695 nan 8.290 nan 0.000 0.493 151 T N 1.719 116.087 114.554 -0.309 0.000 2.864 151 T HA 0.447 4.796 4.350 -0.000 0.000 0.299 151 T C -0.945 173.633 174.700 -0.202 0.000 1.011 151 T CA -0.160 61.795 62.100 -0.241 0.000 0.975 151 T CB 0.476 69.290 68.868 -0.090 0.000 0.962 151 T HN 0.344 nan 8.240 nan 0.000 0.448 152 Y N 2.133 122.322 120.300 -0.185 0.000 2.316 152 Y HA 0.687 5.237 4.550 -0.000 0.000 0.324 152 Y C 0.111 176.038 175.900 0.044 0.000 1.267 152 Y CA -1.380 56.649 58.100 -0.118 0.000 1.311 152 Y CB 0.869 38.983 38.460 -0.575 0.000 1.267 152 Y HN 0.473 nan 8.280 nan 0.000 0.516 153 L N 3.031 124.584 121.223 0.549 0.000 2.528 153 L HA 0.550 4.890 4.340 -0.000 0.000 0.267 153 L C -1.371 175.996 176.870 0.827 0.000 0.961 153 L CA -0.502 54.689 54.840 0.585 0.000 0.866 153 L CB 0.801 42.983 42.059 0.204 0.000 1.248 153 L HN 0.860 nan 8.230 nan 0.000 0.404 154 c N 3.189 122.253 118.600 0.774 0.000 2.303 154 c HA 0.800 5.370 4.570 -0.000 0.000 0.326 154 c C -0.207 174.190 174.090 0.511 0.000 1.285 154 c CA -1.122 55.610 56.329 0.672 0.000 1.675 154 c CB 0.542 43.327 42.510 0.457 0.000 2.289 154 c HN 0.805 nan 8.230 nan 0.000 0.512 155 L N 4.620 126.142 121.223 0.499 0.000 2.282 155 L HA 0.768 5.108 4.340 -0.000 0.000 0.288 155 L C -0.795 176.268 176.870 0.323 0.000 1.033 155 L CA -0.565 54.540 54.840 0.441 0.000 0.807 155 L CB 0.770 43.121 42.059 0.487 0.000 1.209 155 L HN 0.811 nan 8.230 nan 0.000 0.423 156 L N 6.056 127.473 121.223 0.323 0.000 2.325 156 L HA 0.649 4.989 4.340 -0.000 0.000 0.281 156 L C -0.336 176.796 176.870 0.437 0.000 1.004 156 L CA -0.402 54.615 54.840 0.295 0.000 0.823 156 L CB 1.561 43.719 42.059 0.166 0.000 1.236 156 L HN 0.747 nan 8.230 nan 0.000 0.415 157 E N 2.266 122.673 120.200 0.345 0.000 2.446 157 E HA 0.474 4.823 4.350 -0.000 0.000 0.276 157 E C -0.903 175.799 176.600 0.169 0.000 0.969 157 E CA -1.037 55.498 56.400 0.225 0.000 0.800 157 E CB 1.796 31.582 29.700 0.144 0.000 1.341 157 E HN 0.423 nan 8.360 nan 0.000 0.460 158 K N -0.344 120.055 120.400 -0.002 0.000 3.230 158 K HA -0.184 4.136 4.320 -0.000 0.000 0.285 158 K C -0.715 175.942 176.600 0.094 0.000 1.196 158 K CA 1.073 57.369 56.287 0.014 0.000 0.838 158 K CB -2.165 30.370 32.500 0.059 0.000 1.262 158 K HN 0.496 nan 8.250 nan 0.000 0.492 159 F N -2.029 117.965 119.950 0.073 0.000 2.432 159 F HA 0.558 5.085 4.527 -0.000 0.000 0.329 159 F C 1.178 177.127 175.800 0.248 0.000 1.076 159 F CA -1.377 56.642 58.000 0.030 0.000 1.018 159 F CB 0.624 39.429 39.000 -0.324 0.000 1.201 159 F HN -0.122 nan 8.300 nan 0.000 0.489 160 F N 2.246 122.436 119.950 0.400 0.000 2.202 160 F HA 0.288 4.815 4.527 -0.000 0.000 0.279 160 F C -0.952 175.119 175.800 0.452 0.000 1.077 160 F CA 0.171 58.406 58.000 0.393 0.000 1.193 160 F CB -1.086 38.073 39.000 0.265 0.000 1.090 160 F HN 0.317 nan 8.300 nan 0.000 0.516 161 P HA -0.238 nan 4.420 nan 0.000 0.218 161 P C 0.296 177.330 177.300 -0.443 0.000 1.147 161 P CA 2.381 65.063 63.100 -0.695 0.000 0.827 161 P CB -0.214 31.322 31.700 -0.273 0.000 0.778 162 D N -4.094 116.266 120.400 -0.067 0.000 2.495 162 D HA -0.169 4.471 4.640 -0.000 0.000 0.175 162 D C -0.330 175.940 176.300 -0.051 0.000 1.040 162 D CA 0.863 54.686 54.000 -0.295 0.000 1.049 162 D CB -2.142 37.796 40.800 -1.436 0.000 1.105 162 D HN 0.105 nan 8.370 nan 0.000 0.457 163 V N 2.112 121.990 119.914 -0.060 0.000 2.387 163 V HA 0.535 4.655 4.120 -0.000 0.000 0.260 163 V C 0.946 177.046 176.094 0.011 0.000 1.054 163 V CA 0.029 62.290 62.300 -0.064 0.000 0.967 163 V CB 0.562 32.315 31.823 -0.116 0.000 1.036 163 V HN 0.372 nan 8.190 nan 0.000 0.481 164 I N 4.592 125.165 120.570 0.004 0.000 3.095 164 I HA 0.712 4.881 4.170 -0.000 0.000 0.310 164 I C -1.072 175.013 176.117 -0.053 0.000 1.196 164 I CA -1.112 60.168 61.300 -0.033 0.000 0.985 164 I CB 2.694 40.549 38.000 -0.242 0.000 1.250 164 I HN 0.427 nan 8.210 nan 0.000 0.446 165 K N 5.365 125.730 120.400 -0.059 0.000 2.565 165 K HA 0.654 4.974 4.320 -0.000 0.000 0.249 165 K C -1.740 174.845 176.600 -0.024 0.000 0.958 165 K CA -0.167 56.101 56.287 -0.031 0.000 0.806 165 K CB 1.700 34.191 32.500 -0.015 0.000 1.194 165 K HN 0.436 nan 8.250 nan 0.000 0.434 166 I N 4.666 125.224 120.570 -0.020 0.000 2.498 166 I HA 0.483 4.653 4.170 -0.000 0.000 0.290 166 I C -0.454 175.671 176.117 0.014 0.000 1.032 166 I CA -0.841 60.421 61.300 -0.063 0.000 1.073 166 I CB 1.667 39.600 38.000 -0.112 0.000 1.251 166 I HN 0.688 nan 8.210 nan 0.000 0.426 167 H N 2.930 121.898 119.070 -0.170 0.000 3.008 167 H HA 0.464 5.020 4.556 -0.000 0.000 0.354 167 H C -2.276 172.964 175.328 -0.146 0.000 1.252 167 H CA -0.903 55.110 56.048 -0.060 0.000 1.117 167 H CB 1.098 30.851 29.762 -0.016 0.000 1.857 167 H HN 0.499 nan 8.280 nan 0.000 0.547 168 W N 0.367 121.592 121.300 -0.125 0.000 2.762 168 W HA 0.665 5.325 4.660 0.000 0.000 0.355 168 W C -0.369 176.126 176.519 -0.039 0.000 1.124 168 W CA -0.393 56.857 57.345 -0.158 0.000 1.141 168 W CB 1.475 30.868 29.460 -0.111 0.000 1.432 168 W HN 0.678 nan 8.180 nan 0.000 0.586 169 E N -0.061 120.304 120.200 0.276 0.000 2.416 169 E HA 0.139 4.489 4.350 -0.000 0.000 0.280 169 E C -1.301 175.413 176.600 0.189 0.000 1.055 169 E CA -0.967 55.553 56.400 0.199 0.000 0.825 169 E CB 1.950 31.720 29.700 0.115 0.000 1.312 169 E HN 0.237 nan 8.360 nan 0.000 0.452 170 E N 2.208 122.469 120.200 0.101 0.000 2.289 170 E HA 0.010 4.360 4.350 -0.000 0.000 0.278 170 E C 0.626 177.208 176.600 -0.031 0.000 1.032 170 E CA -0.130 56.249 56.400 -0.035 0.000 0.854 170 E CB 1.343 31.026 29.700 -0.029 0.000 1.046 170 E HN 0.417 nan 8.360 nan 0.000 0.409 171 K N 4.488 124.843 120.400 -0.076 0.000 2.015 171 K HA -0.263 4.057 4.320 -0.000 0.000 0.220 171 K C 1.157 177.750 176.600 -0.013 0.000 1.055 171 K CA 1.938 58.208 56.287 -0.028 0.000 0.951 171 K CB -0.009 32.469 32.500 -0.035 0.000 0.725 171 K HN 0.379 nan 8.250 nan 0.000 0.449 172 K N 0.262 120.649 120.400 -0.021 0.000 1.992 172 K HA 0.022 4.342 4.320 -0.000 0.000 0.210 172 K C 1.200 177.801 176.600 0.002 0.000 1.036 172 K CA 0.932 57.215 56.287 -0.007 0.000 0.946 172 K CB -0.294 32.201 32.500 -0.009 0.000 0.742 172 K HN -0.003 nan 8.250 nan 0.000 0.442 173 S N 3.443 119.143 115.700 -0.000 0.000 2.962 173 S HA 0.013 4.483 4.470 -0.000 0.000 0.320 173 S C -0.063 174.551 174.600 0.024 0.000 1.186 173 S CA -0.387 57.819 58.200 0.011 0.000 1.180 173 S CB -0.731 62.475 63.200 0.010 0.000 1.491 173 S HN 0.295 nan 8.310 nan 0.000 0.556 174 N N 2.203 120.921 118.700 0.031 0.000 2.671 174 N HA 0.008 4.748 4.740 -0.000 0.000 0.274 174 N C -1.011 174.535 175.510 0.059 0.000 1.188 174 N CA -0.302 52.779 53.050 0.051 0.000 1.065 174 N CB 0.034 38.552 38.487 0.052 0.000 1.415 174 N HN 0.174 nan 8.380 nan 0.000 0.511 175 T N 2.930 117.523 114.554 0.066 0.000 2.847 175 T HA 0.338 4.688 4.350 -0.000 0.000 0.291 175 T C 0.925 175.677 174.700 0.088 0.000 0.998 175 T CA -0.648 61.487 62.100 0.058 0.000 0.967 175 T CB 1.062 69.953 68.868 0.037 0.000 0.954 175 T HN 0.304 nan 8.240 nan 0.000 0.441 176 I N 3.701 124.331 120.570 0.100 0.000 3.087 176 I HA -0.164 4.006 4.170 -0.000 0.000 0.318 176 I C 0.462 176.642 176.117 0.105 0.000 1.209 176 I CA 0.327 61.712 61.300 0.142 0.000 1.460 176 I CB 0.147 38.188 38.000 0.069 0.000 1.306 176 I HN 0.497 nan 8.210 nan 0.000 0.560 177 L N 4.853 126.154 121.223 0.130 0.000 2.644 177 L HA 0.627 4.967 4.340 -0.000 0.000 0.187 177 L C 0.960 177.849 176.870 0.032 0.000 1.767 177 L CA 0.075 54.958 54.840 0.072 0.000 3.065 177 L CB -0.266 41.832 42.059 0.065 0.000 2.923 177 L HN 0.684 nan 8.230 nan 0.000 0.799 178 G N -0.557 108.236 108.800 -0.010 0.000 3.582 178 G HA2 0.492 4.452 3.960 -0.000 0.000 0.302 178 G HA3 0.492 4.452 3.960 -0.000 0.000 0.302 178 G C -0.812 174.024 174.900 -0.107 0.000 1.418 178 G CA 0.043 45.117 45.100 -0.043 0.000 0.718 178 G HN 0.434 nan 8.290 nan 0.000 0.479 179 S N 0.561 116.192 115.700 -0.114 0.000 2.745 179 S HA 0.830 5.300 4.470 -0.000 0.000 0.292 179 S C -0.217 174.202 174.600 -0.303 0.000 1.127 179 S CA -0.759 57.291 58.200 -0.248 0.000 1.007 179 S CB 1.893 64.958 63.200 -0.224 0.000 1.165 179 S HN 0.474 nan 8.310 nan 0.000 0.544 180 Q N -0.128 119.313 119.800 -0.598 0.000 2.451 180 Q HA 0.594 4.934 4.340 -0.000 0.000 0.281 180 Q C -1.294 174.068 176.000 -1.064 0.000 1.099 180 Q CA -0.820 54.531 55.803 -0.755 0.000 0.806 180 Q CB 2.312 30.572 28.738 -0.798 0.000 1.419 180 Q HN 0.868 nan 8.270 nan 0.000 0.427 181 E N -0.290 119.497 120.200 -0.688 0.000 2.429 181 E HA 0.729 5.079 4.350 -0.000 0.000 0.276 181 E C -0.819 175.670 176.600 -0.186 0.000 0.953 181 E CA -1.252 54.901 56.400 -0.412 0.000 0.787 181 E CB 1.411 30.998 29.700 -0.188 0.000 1.307 181 E HN 0.591 nan 8.360 nan 0.000 0.458 182 G N 0.649 109.316 108.800 -0.221 0.000 2.535 182 G HA2 0.253 4.213 3.960 -0.000 0.000 0.303 182 G HA3 0.253 4.213 3.960 -0.000 0.000 0.303 182 G C -0.290 174.477 174.900 -0.223 0.000 1.237 182 G CA -0.778 44.176 45.100 -0.243 0.000 0.986 182 G HN 0.469 nan 8.290 nan 0.000 0.494 183 N N -0.142 118.486 118.700 -0.119 0.000 2.482 183 N HA 0.147 4.887 4.740 -0.000 0.000 0.260 183 N C 0.261 175.743 175.510 -0.048 0.000 1.236 183 N CA 0.270 53.285 53.050 -0.058 0.000 0.938 183 N CB 0.668 39.150 38.487 -0.008 0.000 1.128 183 N HN 0.305 nan 8.380 nan 0.000 0.448 184 T N 1.770 116.327 114.554 0.005 0.000 2.870 184 T HA 0.148 4.498 4.350 -0.000 0.000 0.300 184 T C 0.586 175.346 174.700 0.101 0.000 0.989 184 T CA 0.091 62.234 62.100 0.071 0.000 1.139 184 T CB 0.322 69.238 68.868 0.080 0.000 0.920 184 T HN 0.266 nan 8.240 nan 0.000 0.537 185 M N 3.082 122.761 119.600 0.132 0.000 2.436 185 M HA 0.422 4.901 4.480 -0.000 0.000 0.331 185 M C -0.202 176.196 176.300 0.164 0.000 1.135 185 M CA -0.870 54.511 55.300 0.135 0.000 0.987 185 M CB 1.496 34.158 32.600 0.103 0.000 1.687 185 M HN 0.442 nan 8.290 nan 0.000 0.445 186 K N 1.860 122.330 120.400 0.117 0.000 2.144 186 K HA 0.396 4.716 4.320 -0.000 0.000 0.270 186 K C -0.901 175.590 176.600 -0.181 0.000 1.005 186 K CA -0.125 56.061 56.287 -0.168 0.000 0.932 186 K CB 0.855 33.252 32.500 -0.171 0.000 1.021 186 K HN 0.734 nan 8.250 nan 0.000 0.462 187 T N 1.321 115.699 114.554 -0.294 0.000 3.296 187 T HA 0.253 4.603 4.350 -0.000 0.000 0.333 187 T C -1.074 173.520 174.700 -0.176 0.000 1.280 187 T CA -0.982 61.018 62.100 -0.168 0.000 1.558 187 T CB -0.255 68.545 68.868 -0.113 0.000 0.929 187 T HN 0.788 nan 8.240 nan 0.000 0.596 188 N N 3.575 122.181 118.700 -0.156 0.000 2.525 188 N HA -0.145 4.595 4.740 -0.000 0.000 0.283 188 N C -0.108 175.315 175.510 -0.146 0.000 1.259 188 N CA 1.529 54.508 53.050 -0.119 0.000 0.689 188 N CB -1.056 37.386 38.487 -0.075 0.000 0.899 188 N HN 1.248 nan 8.380 nan 0.000 0.541 189 D N -2.393 117.903 120.400 -0.173 0.000 2.702 189 D HA -0.213 4.427 4.640 -0.000 0.000 0.233 189 D C -0.248 175.987 176.300 -0.108 0.000 1.164 189 D CA 1.888 55.811 54.000 -0.128 0.000 0.638 189 D CB -1.181 39.592 40.800 -0.046 0.000 1.041 189 D HN 0.650 nan 8.370 nan 0.000 0.422 190 T N -1.779 112.571 114.554 -0.340 0.000 2.893 190 T HA 0.544 4.894 4.350 -0.000 0.000 0.337 190 T C -1.773 172.584 174.700 -0.572 0.000 1.587 190 T CA -0.823 61.141 62.100 -0.226 0.000 1.066 190 T CB 0.778 69.592 68.868 -0.090 0.000 1.414 190 T HN 0.191 nan 8.240 nan 0.000 0.488 191 Y N 1.700 121.735 120.300 -0.441 0.000 2.662 191 Y HA 0.832 5.382 4.550 -0.000 0.000 0.335 191 Y C 0.266 175.614 175.900 -0.921 0.000 1.066 191 Y CA -1.281 56.453 58.100 -0.610 0.000 1.116 191 Y CB 1.863 39.961 38.460 -0.603 0.000 1.308 191 Y HN 0.801 nan 8.280 nan 0.000 0.502 192 M N 0.418 119.848 119.600 -0.283 0.000 2.618 192 M HA 0.779 5.259 4.480 -0.000 0.000 0.281 192 M C -1.683 174.768 176.300 0.251 0.000 1.267 192 M CA -0.768 54.540 55.300 0.013 0.000 0.845 192 M CB 3.249 35.915 32.600 0.111 0.000 1.732 192 M HN 0.523 nan 8.290 nan 0.000 0.461 193 K N 1.168 121.802 120.400 0.391 0.000 2.598 193 K HA 0.610 4.930 4.320 -0.000 0.000 0.271 193 K C -2.312 174.467 176.600 0.299 0.000 0.947 193 K CA -0.645 55.793 56.287 0.252 0.000 0.854 193 K CB 1.892 34.552 32.500 0.267 0.000 1.401 193 K HN 0.818 nan 8.250 nan 0.000 0.415 194 F N -0.604 119.488 119.950 0.236 0.000 2.588 194 F HA 0.763 5.290 4.527 -0.000 0.000 0.314 194 F C -0.724 175.263 175.800 0.312 0.000 1.069 194 F CA -0.962 57.198 58.000 0.267 0.000 0.931 194 F CB 2.150 41.302 39.000 0.254 0.000 1.260 194 F HN 0.253 nan 8.300 nan 0.000 0.465 195 S N 1.781 117.817 115.700 0.560 0.000 2.536 195 S HA 0.770 5.240 4.470 -0.000 0.000 0.287 195 S C -1.836 173.186 174.600 0.703 0.000 1.101 195 S CA -0.542 57.927 58.200 0.449 0.000 0.950 195 S CB 0.805 64.190 63.200 0.309 0.000 1.056 195 S HN 0.883 nan 8.310 nan 0.000 0.481 196 W N 4.123 125.632 121.300 0.348 0.000 2.950 196 W HA 0.825 5.485 4.660 -0.000 0.000 0.340 196 W C -2.126 174.269 176.519 -0.207 0.000 1.139 196 W CA -1.112 56.306 57.345 0.123 0.000 1.188 196 W CB 0.717 30.223 29.460 0.077 0.000 1.426 196 W HN 0.570 nan 8.180 nan 0.000 0.531 197 L N 2.653 123.620 121.223 -0.426 0.000 2.436 197 L HA 0.688 5.028 4.340 -0.000 0.000 0.268 197 L C -0.812 175.844 176.870 -0.358 0.000 0.974 197 L CA -0.361 54.090 54.840 -0.648 0.000 0.826 197 L CB 2.640 43.863 42.059 -1.394 0.000 1.291 197 L HN 0.601 nan 8.230 nan 0.000 0.406 198 T N 4.503 118.920 114.554 -0.228 0.000 2.853 198 T HA 0.458 4.808 4.350 -0.000 0.000 0.317 198 T C -0.290 174.291 174.700 -0.197 0.000 1.059 198 T CA -0.383 61.612 62.100 -0.176 0.000 0.954 198 T CB 0.602 69.431 68.868 -0.065 0.000 0.994 198 T HN 0.529 nan 8.240 nan 0.000 0.479 199 V N 3.092 122.855 119.914 -0.252 0.000 2.530 199 V HA 0.498 4.618 4.120 -0.000 0.000 0.282 199 V C -2.584 173.448 176.094 -0.102 0.000 1.048 199 V CA -2.417 59.776 62.300 -0.179 0.000 0.997 199 V CB 0.292 31.989 31.823 -0.210 0.000 0.987 199 V HN 0.442 nan 8.190 nan 0.000 0.477 200 P HA 0.166 nan 4.420 nan 0.000 0.273 200 P C 0.863 178.156 177.300 -0.012 0.000 1.250 200 P CA -0.157 62.926 63.100 -0.028 0.000 0.793 200 P CB 0.665 32.358 31.700 -0.012 0.000 1.011 201 E N 1.934 122.128 120.200 -0.011 0.000 2.113 201 E HA -0.343 4.006 4.350 -0.000 0.000 0.210 201 E C 1.704 178.313 176.600 0.015 0.000 1.040 201 E CA 2.373 58.772 56.400 -0.003 0.000 0.847 201 E CB -0.600 29.099 29.700 -0.003 0.000 0.755 201 E HN 0.226 nan 8.360 nan 0.000 0.459 202 K N 0.230 120.643 120.400 0.022 0.000 1.977 202 K HA -0.077 4.243 4.320 -0.000 0.000 0.218 202 K C 2.143 178.778 176.600 0.058 0.000 1.051 202 K CA 2.447 58.755 56.287 0.034 0.000 0.953 202 K CB -1.044 31.475 32.500 0.031 0.000 0.727 202 K HN 0.144 nan 8.250 nan 0.000 0.445 203 S N 0.842 116.593 115.700 0.086 0.000 2.528 203 S HA -0.081 4.389 4.470 -0.000 0.000 0.244 203 S C 1.523 176.253 174.600 0.215 0.000 0.982 203 S CA 0.794 59.091 58.200 0.161 0.000 0.953 203 S CB -0.411 62.938 63.200 0.248 0.000 0.754 203 S HN 0.188 nan 8.310 nan 0.000 0.529 204 L N 2.230 123.531 121.223 0.129 0.000 2.129 204 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 204 L C 2.060 179.019 176.870 0.149 0.000 1.087 204 L CA 1.911 56.823 54.840 0.120 0.000 0.757 204 L CB -0.956 41.133 42.059 0.050 0.000 0.896 204 L HN 0.456 nan 8.230 nan 0.000 0.434 205 D N -1.669 118.799 120.400 0.112 0.000 2.194 205 D HA -0.087 4.553 4.640 -0.000 0.000 0.204 205 D C 0.942 177.296 176.300 0.091 0.000 0.964 205 D CA 0.461 54.515 54.000 0.091 0.000 0.846 205 D CB -0.215 40.620 40.800 0.058 0.000 0.962 205 D HN 0.200 nan 8.370 nan 0.000 0.490 206 K N 0.198 120.645 120.400 0.078 0.000 2.159 206 K HA 0.105 4.425 4.320 -0.000 0.000 0.242 206 K C 0.342 176.935 176.600 -0.012 0.000 1.043 206 K CA -0.135 56.144 56.287 -0.013 0.000 0.856 206 K CB 0.515 32.942 32.500 -0.120 0.000 1.072 206 K HN 0.168 nan 8.250 nan 0.000 0.514 207 E N 0.404 120.531 120.200 -0.122 0.000 2.222 207 E HA 0.190 4.540 4.350 -0.000 0.000 0.267 207 E C -0.981 175.461 176.600 -0.263 0.000 0.963 207 E CA -0.624 55.748 56.400 -0.048 0.000 0.837 207 E CB 0.969 30.668 29.700 -0.003 0.000 1.183 207 E HN 0.453 nan 8.360 nan 0.000 0.403 208 H N 1.659 120.762 119.070 0.055 0.000 2.928 208 H HA 0.515 5.071 4.556 -0.000 0.000 0.371 208 H C -0.622 174.770 175.328 0.106 0.000 1.186 208 H CA -0.847 55.224 56.048 0.039 0.000 1.134 208 H CB 1.801 31.488 29.762 -0.126 0.000 1.824 208 H HN 0.439 nan 8.280 nan 0.000 0.554 209 R N 0.574 121.225 120.500 0.250 0.000 2.628 209 R HA 0.329 4.669 4.340 -0.000 0.000 0.288 209 R C -0.976 175.256 176.300 -0.114 0.000 0.980 209 R CA -0.628 55.545 56.100 0.121 0.000 0.891 209 R CB 2.384 32.699 30.300 0.025 0.000 1.188 209 R HN 0.494 nan 8.270 nan 0.000 0.450 210 c N 5.731 124.141 118.600 -0.316 0.000 2.223 210 c HA 0.531 5.101 4.570 -0.000 0.000 0.324 210 c C 0.018 173.810 174.090 -0.497 0.000 1.196 210 c CA -0.508 55.294 56.329 -0.878 0.000 1.628 210 c CB -1.162 40.868 42.510 -0.800 0.000 2.229 210 c HN 0.731 nan 8.230 nan 0.000 0.486 211 I N 6.957 127.171 120.570 -0.594 0.000 2.312 211 I HA 0.351 4.521 4.170 -0.000 0.000 0.290 211 I C -0.267 175.677 176.117 -0.289 0.000 1.008 211 I CA -0.256 60.800 61.300 -0.406 0.000 1.226 211 I CB 1.422 39.129 38.000 -0.488 0.000 1.371 211 I HN 0.345 nan 8.210 nan 0.000 0.468 212 V N 6.283 126.097 119.914 -0.168 0.000 2.370 212 V HA 0.432 4.552 4.120 -0.000 0.000 0.283 212 V C 0.020 176.085 176.094 -0.048 0.000 1.023 212 V CA -0.751 61.477 62.300 -0.119 0.000 0.857 212 V CB 1.460 33.199 31.823 -0.141 0.000 0.985 212 V HN 0.613 nan 8.190 nan 0.000 0.443 213 R N 3.119 123.606 120.500 -0.021 0.000 2.265 213 R HA 0.599 4.939 4.340 -0.000 0.000 0.328 213 R C -1.026 175.283 176.300 0.014 0.000 0.969 213 R CA -0.242 55.860 56.100 0.004 0.000 0.832 213 R CB 0.381 30.687 30.300 0.011 0.000 1.139 213 R HN 0.912 nan 8.270 nan 0.000 0.457 214 H N 0.717 119.733 119.070 -0.091 0.000 2.974 214 H HA 0.174 4.730 4.556 -0.000 0.000 0.366 214 H C 0.201 175.503 175.328 -0.044 0.000 1.155 214 H CA -0.562 55.423 56.048 -0.106 0.000 1.186 214 H CB 1.839 31.496 29.762 -0.174 0.000 1.799 214 H HN 0.763 nan 8.280 nan 0.000 0.541 215 E N 2.204 122.003 120.200 -0.668 0.000 2.219 215 E HA -0.201 4.149 4.350 -0.000 0.000 0.198 215 E C -0.025 176.507 176.600 -0.113 0.000 0.998 215 E CA 1.276 57.480 56.400 -0.327 0.000 0.818 215 E CB 0.155 29.669 29.700 -0.311 0.000 0.741 215 E HN 0.524 nan 8.360 nan 0.000 0.477 216 N N 1.076 119.804 118.700 0.046 0.000 2.282 216 N HA 0.063 4.803 4.740 -0.000 0.000 0.240 216 N C -0.626 175.014 175.510 0.217 0.000 1.182 216 N CA -0.164 53.014 53.050 0.213 0.000 0.874 216 N CB 0.293 38.959 38.487 0.300 0.000 1.126 216 N HN 0.085 nan 8.380 nan 0.000 0.516 217 N N 1.699 120.503 118.700 0.174 0.000 2.381 217 N HA 0.001 4.741 4.740 -0.000 0.000 0.241 217 N C 0.543 176.097 175.510 0.073 0.000 1.279 217 N CA 0.357 53.470 53.050 0.104 0.000 0.896 217 N CB 0.917 39.443 38.487 0.064 0.000 1.118 217 N HN -0.043 nan 8.380 nan 0.000 0.438 218 K N 2.101 122.533 120.400 0.053 0.000 2.448 218 K HA -0.032 4.288 4.320 -0.000 0.000 0.278 218 K C 0.580 177.199 176.600 0.032 0.000 1.009 218 K CA 0.156 56.468 56.287 0.041 0.000 0.995 218 K CB 0.097 32.615 32.500 0.030 0.000 0.917 218 K HN 0.535 nan 8.250 nan 0.000 0.481 219 N N 0.801 119.519 118.700 0.030 0.000 2.936 219 N HA -0.209 4.530 4.740 -0.000 0.000 0.236 219 N C 0.706 176.230 175.510 0.023 0.000 0.930 219 N CA 1.359 54.422 53.050 0.023 0.000 0.966 219 N CB -1.140 37.358 38.487 0.018 0.000 1.090 219 N HN 0.961 nan 8.380 nan 0.000 0.592 220 G N -0.771 108.046 108.800 0.028 0.000 2.153 220 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.252 220 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.252 220 G C 0.112 175.023 174.900 0.018 0.000 0.994 220 G CA 1.107 46.221 45.100 0.023 0.000 0.698 220 G HN 1.278 nan 8.290 nan 0.000 0.521 221 V N -3.324 116.602 119.914 0.020 0.000 2.960 221 V HA 0.808 4.928 4.120 -0.000 0.000 0.315 221 V C 0.248 176.352 176.094 0.016 0.000 1.087 221 V CA -1.456 60.854 62.300 0.017 0.000 0.982 221 V CB 1.673 33.505 31.823 0.015 0.000 1.039 221 V HN 0.048 nan 8.190 nan 0.000 0.437 222 D N 1.721 122.131 120.400 0.015 0.000 2.515 222 D HA 0.135 4.775 4.640 -0.000 0.000 0.232 222 D C -0.061 176.237 176.300 -0.003 0.000 1.157 222 D CA 0.833 54.840 54.000 0.011 0.000 0.871 222 D CB 0.327 41.142 40.800 0.023 0.000 1.200 222 D HN 0.779 nan 8.370 nan 0.000 0.466 223 Q N 1.298 121.085 119.800 -0.020 0.000 2.278 223 Q HA 0.159 4.498 4.340 -0.000 0.000 0.257 223 Q C -0.880 175.085 176.000 -0.059 0.000 0.928 223 Q CA -0.464 55.319 55.803 -0.034 0.000 0.932 223 Q CB 0.871 29.585 28.738 -0.041 0.000 1.221 223 Q HN 0.426 nan 8.270 nan 0.000 0.434 224 E N 5.073 125.243 120.200 -0.050 0.000 2.073 224 E HA 0.274 4.624 4.350 -0.000 0.000 0.269 224 E C -1.018 175.546 176.600 -0.060 0.000 0.917 224 E CA -0.390 55.972 56.400 -0.062 0.000 0.757 224 E CB 0.688 30.366 29.700 -0.037 0.000 1.111 224 E HN 0.588 nan 8.360 nan 0.000 0.410 225 I N 6.271 126.796 120.570 -0.076 0.000 2.312 225 I HA 0.232 4.402 4.170 -0.000 0.000 0.291 225 I C 0.062 176.176 176.117 -0.005 0.000 1.031 225 I CA -0.560 60.705 61.300 -0.058 0.000 1.293 225 I CB 0.873 38.846 38.000 -0.045 0.000 1.403 225 I HN 0.450 nan 8.210 nan 0.000 0.484 226 I N 6.553 127.086 120.570 -0.061 0.000 2.337 226 I HA 0.182 4.352 4.170 -0.000 0.000 0.291 226 I C -0.528 175.522 176.117 -0.112 0.000 1.046 226 I CA -0.035 61.251 61.300 -0.025 0.000 1.324 226 I CB 0.257 38.236 38.000 -0.036 0.000 1.409 226 I HN 0.379 nan 8.210 nan 0.000 0.494 227 F N 7.791 127.725 119.950 -0.026 0.000 2.361 227 F HA 0.408 4.935 4.527 0.000 0.000 0.364 227 F C -1.880 173.929 175.800 0.015 0.000 1.117 227 F CA -2.060 55.918 58.000 -0.036 0.000 1.071 227 F CB 0.936 39.794 39.000 -0.236 0.000 1.188 227 F HN 0.251 nan 8.300 nan 0.000 0.464 228 P HA -0.088 nan 4.420 nan 0.000 0.270 228 P C -1.976 175.496 177.300 0.286 0.000 1.216 228 P CA -0.507 62.696 63.100 0.172 0.000 0.788 228 P CB 0.258 32.039 31.700 0.134 0.000 0.883 229 P HA 0.017 nan 4.420 nan 0.000 0.208 229 P C -0.852 176.607 177.300 0.265 0.000 1.100 229 P CA 0.330 63.583 63.100 0.256 0.000 0.673 229 P CB 0.384 32.173 31.700 0.149 0.000 0.690 230 I N 0.000 120.669 120.570 0.165 0.000 2.984 230 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 230 I CA 0.000 61.373 61.300 0.121 0.000 1.566 230 I CB 0.000 38.071 38.000 0.119 0.000 1.214 230 I HN 0.000 nan 8.210 nan 0.000 0.494