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 2phw_1_A DATA FIRST_RESID 2 DATA SEQUENCE DSLSFGFPTF PSDQKNLIFQ GDAQIKNNAV QLTKTDSNGN PVASTVGRIL DATA SEQUENCE FSAQVHLWEK SSSRVANFQS QFSFSLKSPL SNGADGIAFF IAPPDTTIPS DATA SEQUENCE GSGGGLLGLF APGTAQNTSA NQVIAVEFDT FYAQDSNTWD PNYPHIGIDV DATA SEQUENCE NSIRSVKTVK WDRRDGQSLN VLVTFNPSTR NLDVVATYSD GTRYEVSYEV DATA SEQUENCE DVRSVLPEWV RVGFSAASGE QYQTHTLESW SFTSTLLYT 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.344 176.300 0.073 0.000 2.045 2 D CA 0.000 54.051 54.000 0.086 0.000 0.868 2 D CB 0.000 40.835 40.800 0.058 0.000 0.688 3 S N 0.355 116.109 115.700 0.090 0.000 2.548 3 S HA 0.815 5.279 4.470 -0.009 0.000 0.286 3 S C -1.192 173.476 174.600 0.113 0.000 1.098 3 S CA -0.792 57.457 58.200 0.081 0.000 0.930 3 S CB 2.920 66.148 63.200 0.047 0.000 1.070 3 S HN 0.123 nan 8.310 nan 0.000 0.480 4 L N 1.551 122.847 121.223 0.121 0.000 2.513 4 L HA 0.845 5.180 4.340 -0.009 0.000 0.261 4 L C -1.098 175.831 176.870 0.098 0.000 0.945 4 L CA 0.205 55.143 54.840 0.163 0.000 0.848 4 L CB 2.072 44.294 42.059 0.271 0.000 1.334 4 L HN 1.197 nan 8.230 nan 0.000 0.407 5 S N 2.924 118.657 115.700 0.055 0.000 2.541 5 S HA 0.934 5.399 4.470 -0.009 0.000 0.271 5 S C -1.088 173.459 174.600 -0.087 0.000 1.133 5 S CA -0.594 57.537 58.200 -0.114 0.000 0.876 5 S CB 1.667 64.789 63.200 -0.130 0.000 1.105 5 S HN 1.038 nan 8.310 nan 0.000 0.470 6 F N -1.403 118.410 119.950 -0.228 0.000 2.654 6 F HA 0.946 5.468 4.527 -0.009 0.000 0.308 6 F C -0.403 175.163 175.800 -0.390 0.000 1.108 6 F CA -0.720 57.048 58.000 -0.387 0.000 0.957 6 F CB 1.183 39.768 39.000 -0.692 0.000 1.309 6 F HN 0.952 nan 8.300 nan 0.000 0.446 7 G N 1.173 109.870 108.800 -0.171 0.000 2.719 7 G HA2 0.620 4.575 3.960 -0.009 0.000 0.298 7 G HA3 0.620 4.575 3.960 -0.009 0.000 0.298 7 G C -2.368 172.383 174.900 -0.248 0.000 1.433 7 G CA -0.711 44.302 45.100 -0.146 0.000 1.034 7 G HN 0.527 nan 8.290 nan 0.000 0.517 8 F N 2.859 122.774 119.950 -0.058 0.000 2.359 8 F HA 0.354 4.876 4.527 -0.008 0.000 0.370 8 F C -1.683 173.970 175.800 -0.244 0.000 1.077 8 F CA -2.077 55.774 58.000 -0.248 0.000 1.136 8 F CB 2.807 41.442 39.000 -0.608 0.000 1.387 8 F HN 0.300 nan 8.300 nan 0.000 0.468 9 P HA -0.048 nan 4.420 nan 0.000 0.218 9 P C 0.247 177.548 177.300 0.001 0.000 1.149 9 P CA 1.252 64.361 63.100 0.015 0.000 0.817 9 P CB 0.273 31.979 31.700 0.011 0.000 0.785 10 T N -5.207 109.307 114.554 -0.068 0.000 2.754 10 T HA 0.534 4.879 4.350 -0.009 0.000 0.296 10 T C -1.268 173.335 174.700 -0.161 0.000 1.205 10 T CA -0.700 61.388 62.100 -0.020 0.000 1.009 10 T CB 0.832 69.748 68.868 0.079 0.000 1.368 10 T HN -0.302 nan 8.240 nan 0.000 0.509 11 F N 1.403 121.469 119.950 0.193 0.000 2.453 11 F HA 0.476 4.997 4.527 -0.010 0.000 0.358 11 F C -2.577 173.323 175.800 0.166 0.000 1.129 11 F CA -2.088 56.032 58.000 0.200 0.000 1.200 11 F CB 1.177 40.254 39.000 0.127 0.000 1.431 11 F HN 0.288 nan 8.300 nan 0.000 0.503 12 P HA 0.074 nan 4.420 nan 0.000 0.270 12 P C 0.724 178.150 177.300 0.211 0.000 1.223 12 P CA 0.308 63.530 63.100 0.204 0.000 0.785 12 P CB 0.888 32.682 31.700 0.157 0.000 0.923 13 S N -0.355 115.431 115.700 0.143 0.000 2.419 13 S HA -0.147 4.318 4.470 -0.009 0.000 0.235 13 S C 0.911 175.579 174.600 0.113 0.000 1.019 13 S CA 1.254 59.518 58.200 0.107 0.000 0.982 13 S CB -0.706 62.529 63.200 0.058 0.000 0.789 13 S HN 0.606 nan 8.310 nan 0.000 0.490 14 D N 2.585 123.058 120.400 0.122 0.000 2.508 14 D HA 0.101 4.736 4.640 -0.009 0.000 0.224 14 D C -0.373 176.027 176.300 0.167 0.000 1.171 14 D CA 0.020 54.089 54.000 0.116 0.000 1.006 14 D CB -0.123 40.732 40.800 0.091 0.000 1.073 14 D HN 0.083 nan 8.370 nan 0.000 0.513 15 Q N 2.136 122.058 119.800 0.204 0.000 2.274 15 Q HA 0.298 4.633 4.340 -0.009 0.000 0.260 15 Q C 0.569 176.692 176.000 0.205 0.000 0.974 15 Q CA -0.559 55.408 55.803 0.273 0.000 0.876 15 Q CB 2.235 31.221 28.738 0.413 0.000 1.297 15 Q HN 0.249 nan 8.270 nan 0.000 0.446 16 K N 0.743 121.241 120.400 0.164 0.000 2.474 16 K HA 0.198 4.512 4.320 -0.009 0.000 0.202 16 K C 0.238 176.847 176.600 0.014 0.000 1.248 16 K CA 0.202 56.539 56.287 0.083 0.000 0.946 16 K CB 0.814 33.344 32.500 0.051 0.000 1.102 16 K HN 0.389 nan 8.250 nan 0.000 0.541 17 N N 0.973 119.674 118.700 0.002 0.000 2.238 17 N HA 0.175 4.910 4.740 -0.009 0.000 0.222 17 N C -0.269 175.072 175.510 -0.282 0.000 1.133 17 N CA 0.089 53.005 53.050 -0.223 0.000 0.854 17 N CB 1.037 39.296 38.487 -0.379 0.000 1.041 17 N HN 0.066 nan 8.380 nan 0.000 0.510 18 L N 0.993 122.141 121.223 -0.124 0.000 2.329 18 L HA 0.551 4.886 4.340 -0.009 0.000 0.279 18 L C -0.075 176.585 176.870 -0.352 0.000 1.014 18 L CA -0.693 53.979 54.840 -0.280 0.000 0.814 18 L CB 2.211 43.996 42.059 -0.457 0.000 1.257 18 L HN -0.177 nan 8.230 nan 0.000 0.424 19 I N 2.756 123.115 120.570 -0.351 0.000 2.312 19 I HA 0.259 4.424 4.170 -0.009 0.000 0.290 19 I C -0.721 175.216 176.117 -0.300 0.000 1.008 19 I CA -0.210 60.961 61.300 -0.215 0.000 1.226 19 I CB 0.716 38.633 38.000 -0.137 0.000 1.371 19 I HN 0.320 nan 8.210 nan 0.000 0.468 20 F N 5.123 125.057 119.950 -0.027 0.000 2.404 20 F HA 0.431 4.953 4.527 -0.009 0.000 0.345 20 F C 0.466 176.248 175.800 -0.029 0.000 1.110 20 F CA -0.277 57.704 58.000 -0.031 0.000 1.130 20 F CB 1.014 39.993 39.000 -0.035 0.000 1.129 20 F HN 0.389 nan 8.300 nan 0.000 0.500 21 Q N 1.530 121.404 119.800 0.124 0.000 2.394 21 Q HA 0.618 4.953 4.340 -0.009 0.000 0.273 21 Q C 0.406 176.432 176.000 0.044 0.000 1.089 21 Q CA -0.614 55.225 55.803 0.060 0.000 0.812 21 Q CB 2.537 31.287 28.738 0.019 0.000 1.353 21 Q HN 0.896 nan 8.270 nan 0.000 0.438 22 G N 2.055 110.866 108.800 0.018 0.000 2.550 22 G HA2 -0.300 3.655 3.960 -0.009 0.000 0.277 22 G HA3 -0.300 3.655 3.960 -0.009 0.000 0.277 22 G C -0.101 174.803 174.900 0.007 0.000 1.190 22 G CA 0.308 45.407 45.100 -0.001 0.000 0.971 22 G HN 0.748 nan 8.290 nan 0.000 0.559 23 D N 1.896 122.294 120.400 -0.002 0.000 2.340 23 D HA 0.406 5.041 4.640 -0.009 0.000 0.220 23 D C 1.481 177.784 176.300 0.006 0.000 1.039 23 D CA 0.869 54.865 54.000 -0.006 0.000 0.866 23 D CB -0.157 40.635 40.800 -0.013 0.000 0.913 23 D HN 0.875 nan 8.370 nan 0.000 0.523 24 A N 1.544 124.391 122.820 0.046 0.000 2.546 24 A HA 0.250 4.565 4.320 -0.009 0.000 0.243 24 A C 0.501 178.125 177.584 0.067 0.000 1.063 24 A CA 0.299 52.395 52.037 0.098 0.000 0.757 24 A CB 0.056 19.168 19.000 0.186 0.000 0.991 24 A HN 0.249 nan 8.150 nan 0.000 0.503 25 Q N 1.525 121.321 119.800 -0.006 0.000 2.522 25 Q HA 0.598 4.933 4.340 -0.009 0.000 0.285 25 Q C -1.493 174.449 176.000 -0.097 0.000 0.982 25 Q CA -1.061 54.625 55.803 -0.195 0.000 0.805 25 Q CB 0.896 29.521 28.738 -0.188 0.000 1.457 25 Q HN 0.420 nan 8.270 nan 0.000 0.394 26 I N 1.605 122.087 120.570 -0.145 0.000 2.395 26 I HA 0.415 4.580 4.170 -0.009 0.000 0.289 26 I C -0.600 175.508 176.117 -0.014 0.000 1.023 26 I CA -0.348 60.941 61.300 -0.019 0.000 1.350 26 I CB 0.928 38.954 38.000 0.045 0.000 1.409 26 I HN 0.583 nan 8.210 nan 0.000 0.507 27 K N 2.529 122.942 120.400 0.022 0.000 2.565 27 K HA 0.476 4.791 4.320 -0.009 0.000 0.251 27 K C 0.225 176.857 176.600 0.053 0.000 0.956 27 K CA -0.402 55.900 56.287 0.025 0.000 0.809 27 K CB 1.064 33.571 32.500 0.011 0.000 1.267 27 K HN 0.924 nan 8.250 nan 0.000 0.438 28 N N 1.576 120.310 118.700 0.056 0.000 2.738 28 N HA -0.286 4.449 4.740 -0.009 0.000 0.249 28 N C 0.258 175.827 175.510 0.100 0.000 1.047 28 N CA 1.237 54.328 53.050 0.068 0.000 0.707 28 N CB -2.419 nan 38.487 nan 0.000 0.937 28 N HN 0.971 nan 8.380 nan 0.000 0.545 29 N N -3.663 115.111 118.700 0.124 0.000 2.753 29 N HA -0.089 4.646 4.740 -0.009 0.000 0.251 29 N C 0.097 175.761 175.510 0.257 0.000 1.097 29 N CA 2.066 55.224 53.050 0.180 0.000 0.786 29 N CB -1.351 37.223 38.487 0.145 0.000 1.137 29 N HN 2.172 nan 8.380 nan 0.000 0.566 30 A N -1.349 121.596 122.820 0.208 0.000 2.527 30 A HA 0.785 5.099 4.320 -0.009 0.000 0.293 30 A C -0.542 177.060 177.584 0.030 0.000 1.117 30 A CA -0.549 51.608 52.037 0.201 0.000 0.723 30 A CB 1.589 20.675 19.000 0.144 0.000 1.313 30 A HN 0.038 nan 8.150 nan 0.000 0.411 31 V N 2.349 122.149 119.914 -0.191 0.000 2.364 31 V HA 0.285 4.399 4.120 -0.009 0.000 0.272 31 V C -0.519 175.502 176.094 -0.122 0.000 1.036 31 V CA -0.420 61.724 62.300 -0.259 0.000 0.880 31 V CB 1.144 32.606 31.823 -0.601 0.000 0.991 31 V HN 0.764 nan 8.190 nan 0.000 0.460 32 Q N 4.904 124.678 119.800 -0.044 0.000 2.421 32 Q HA 0.383 4.718 4.340 -0.009 0.000 0.242 32 Q C 0.800 176.801 176.000 0.002 0.000 1.024 32 Q CA -0.153 55.649 55.803 -0.002 0.000 0.891 32 Q CB 1.593 30.339 28.738 0.012 0.000 1.222 32 Q HN 0.693 nan 8.270 nan 0.000 0.483 33 L N 0.870 122.093 121.223 0.001 0.000 2.093 33 L HA -0.091 4.244 4.340 -0.009 0.000 0.208 33 L C 1.120 177.995 176.870 0.008 0.000 1.085 33 L CA 1.117 55.950 54.840 -0.012 0.000 0.755 33 L CB -0.141 41.885 42.059 -0.054 0.000 0.904 33 L HN 0.476 nan 8.230 nan 0.000 0.435 34 T N -2.639 111.953 114.554 0.064 0.000 2.895 34 T HA 0.277 4.622 4.350 -0.009 0.000 0.283 34 T C -0.250 174.484 174.700 0.057 0.000 1.014 34 T CA -0.922 61.220 62.100 0.070 0.000 1.037 34 T CB 2.293 71.264 68.868 0.173 0.000 1.006 34 T HN -0.044 nan 8.240 nan 0.000 0.468 35 K N 1.332 121.748 120.400 0.026 0.000 2.469 35 K HA 0.281 4.596 4.320 -0.009 0.000 0.274 35 K C -0.009 176.595 176.600 0.007 0.000 0.983 35 K CA -0.025 56.265 56.287 0.005 0.000 0.974 35 K CB 0.101 32.592 32.500 -0.016 0.000 0.913 35 K HN 0.946 nan 8.250 nan 0.000 0.493 36 T N 0.220 114.771 114.554 -0.003 0.000 2.906 36 T HA 0.305 4.650 4.350 -0.009 0.000 0.295 36 T C -0.572 174.117 174.700 -0.019 0.000 1.075 36 T CA -1.056 61.041 62.100 -0.004 0.000 1.005 36 T CB 1.442 70.317 68.868 0.012 0.000 1.136 36 T HN 0.664 nan 8.240 nan 0.000 0.498 37 D N 0.671 121.057 120.400 -0.024 0.000 2.469 37 D HA 0.372 5.007 4.640 -0.009 0.000 0.278 37 D C 1.379 177.670 176.300 -0.015 0.000 1.231 37 D CA -0.581 53.403 54.000 -0.026 0.000 1.075 37 D CB -0.210 40.570 40.800 -0.034 0.000 1.121 37 D HN 0.350 nan 8.370 nan 0.000 0.571 38 S N -1.547 114.145 115.700 -0.015 0.000 2.368 38 S HA -0.162 4.303 4.470 -0.009 0.000 0.224 38 S C 2.124 176.723 174.600 -0.003 0.000 1.029 38 S CA 1.401 59.596 58.200 -0.009 0.000 0.988 38 S CB -1.382 61.813 63.200 -0.010 0.000 0.838 38 S HN 0.691 nan 8.310 nan 0.000 0.462 39 N N 0.506 119.205 118.700 -0.001 0.000 2.453 39 N HA 0.220 4.954 4.740 -0.009 0.000 0.183 39 N C 1.423 176.939 175.510 0.010 0.000 1.041 39 N CA 1.214 54.267 53.050 0.005 0.000 0.900 39 N CB -0.744 37.747 38.487 0.006 0.000 0.961 39 N HN 0.717 nan 8.380 nan 0.000 0.443 40 G N -1.018 107.787 108.800 0.009 0.000 2.144 40 G HA2 -0.198 3.757 3.960 -0.009 0.000 0.218 40 G HA3 -0.198 3.757 3.960 -0.009 0.000 0.218 40 G C -0.255 174.659 174.900 0.023 0.000 0.988 40 G CA 0.098 45.208 45.100 0.015 0.000 0.659 40 G HN 0.753 nan 8.290 nan 0.000 0.522 41 N N 2.139 120.851 118.700 0.020 0.000 2.524 41 N HA 0.471 5.206 4.740 -0.009 0.000 0.283 41 N C -2.344 173.183 175.510 0.029 0.000 1.142 41 N CA -1.374 51.698 53.050 0.037 0.000 0.984 41 N CB 1.625 40.135 38.487 0.038 0.000 1.155 41 N HN 0.140 nan 8.380 nan 0.000 0.467 42 P HA 0.013 nan 4.420 nan 0.000 0.272 42 P C -0.664 176.580 177.300 -0.093 0.000 1.223 42 P CA -0.150 63.000 63.100 0.084 0.000 0.784 42 P CB 1.015 32.852 31.700 0.227 0.000 0.923 43 V N -1.315 118.502 119.914 -0.162 0.000 3.001 43 V HA 0.869 4.984 4.120 -0.009 0.000 0.314 43 V C -0.102 175.805 176.094 -0.313 0.000 1.099 43 V CA -1.340 60.735 62.300 -0.375 0.000 0.989 43 V CB 1.257 32.958 31.823 -0.204 0.000 1.040 43 V HN 0.726 nan 8.190 nan 0.000 0.434 44 A N 1.335 123.918 122.820 -0.394 0.000 2.296 44 A HA 0.658 4.973 4.320 -0.009 0.000 0.264 44 A C 0.842 178.391 177.584 -0.059 0.000 1.097 44 A CA 0.310 52.274 52.037 -0.123 0.000 0.811 44 A CB -0.083 18.870 19.000 -0.079 0.000 1.072 44 A HN 2.212 nan 8.150 nan 0.000 0.495 45 S N -0.797 114.896 115.700 -0.012 0.000 3.527 45 S HA -0.107 4.358 4.470 -0.009 0.000 0.409 45 S C -0.047 174.541 174.600 -0.020 0.000 0.900 45 S CA 1.105 59.295 58.200 -0.017 0.000 1.320 45 S CB -1.665 61.520 63.200 -0.025 0.000 0.915 45 S HN 1.674 nan 8.310 nan 0.000 0.575 46 T N 0.311 114.860 114.554 -0.009 0.000 2.916 46 T HA 0.679 5.023 4.350 -0.009 0.000 0.305 46 T C -0.876 173.808 174.700 -0.026 0.000 1.119 46 T CA -0.456 61.636 62.100 -0.015 0.000 1.008 46 T CB 1.659 70.525 68.868 -0.003 0.000 1.129 46 T HN 0.300 nan 8.240 nan 0.000 0.480 47 V N 2.455 122.346 119.914 -0.038 0.000 2.841 47 V HA 0.949 5.064 4.120 -0.009 0.000 0.310 47 V C 0.350 176.411 176.094 -0.055 0.000 1.090 47 V CA -0.475 61.786 62.300 -0.064 0.000 0.930 47 V CB 2.015 33.797 31.823 -0.068 0.000 1.014 47 V HN 1.254 nan 8.190 nan 0.000 0.425 48 G N 3.311 112.068 108.800 -0.072 0.000 2.742 48 G HA2 0.786 4.741 3.960 -0.009 0.000 0.296 48 G HA3 0.786 4.741 3.960 -0.009 0.000 0.296 48 G C -1.558 173.312 174.900 -0.050 0.000 1.436 48 G CA -0.795 44.281 45.100 -0.039 0.000 0.928 48 G HN 0.614 nan 8.290 nan 0.000 0.520 49 R N 0.059 120.551 120.500 -0.013 0.000 2.739 49 R HA 0.728 5.062 4.340 -0.009 0.000 0.271 49 R C -0.867 175.433 176.300 0.001 0.000 1.010 49 R CA -0.988 55.117 56.100 0.008 0.000 0.897 49 R CB 2.512 32.828 30.300 0.026 0.000 1.236 49 R HN 0.735 nan 8.270 nan 0.000 0.466 50 I N -1.334 119.223 120.570 -0.022 0.000 2.769 50 I HA 0.644 4.809 4.170 -0.009 0.000 0.298 50 I C -1.339 174.712 176.117 -0.109 0.000 1.128 50 I CA -1.204 59.995 61.300 -0.169 0.000 1.031 50 I CB 2.237 40.042 38.000 -0.325 0.000 1.235 50 I HN 0.370 nan 8.210 nan 0.000 0.423 51 L N 3.988 125.128 121.223 -0.138 0.000 2.409 51 L HA 0.510 4.844 4.340 -0.009 0.000 0.262 51 L C -0.944 175.934 176.870 0.014 0.000 0.992 51 L CA -0.640 54.150 54.840 -0.083 0.000 0.817 51 L CB 2.566 44.543 42.059 -0.136 0.000 1.350 51 L HN 0.549 nan 8.230 nan 0.000 0.411 52 F N 0.883 120.828 119.950 -0.008 0.000 2.429 52 F HA 0.115 4.636 4.527 -0.009 0.000 0.348 52 F C 1.540 177.261 175.800 -0.131 0.000 1.109 52 F CA 0.304 58.237 58.000 -0.111 0.000 1.232 52 F CB 1.561 40.372 39.000 -0.315 0.000 1.157 52 F HN 0.649 nan 8.300 nan 0.000 0.564 53 S N 4.103 119.333 115.700 -0.783 0.000 2.383 53 S HA 0.041 4.506 4.470 -0.009 0.000 0.227 53 S C 1.020 175.413 174.600 -0.345 0.000 1.026 53 S CA 0.368 58.272 58.200 -0.495 0.000 0.981 53 S CB -0.774 62.141 63.200 -0.475 0.000 0.818 53 S HN 0.817 nan 8.310 nan 0.000 0.472 54 A N 2.030 124.605 122.820 -0.409 0.000 2.440 54 A HA 0.377 4.692 4.320 -0.009 0.000 0.251 54 A C 0.224 177.894 177.584 0.142 0.000 1.089 54 A CA -0.469 51.555 52.037 -0.022 0.000 0.779 54 A CB 0.045 19.159 19.000 0.191 0.000 1.022 54 A HN 0.611 nan 8.150 nan 0.000 0.492 55 Q N 0.771 120.651 119.800 0.133 0.000 2.327 55 Q HA 0.418 4.753 4.340 -0.009 0.000 0.254 55 Q C -0.708 175.538 176.000 0.411 0.000 0.952 55 Q CA -0.365 55.576 55.803 0.230 0.000 0.884 55 Q CB 1.446 30.293 28.738 0.182 0.000 1.224 55 Q HN 0.520 nan 8.270 nan 0.000 0.422 56 V N 1.911 122.026 119.914 0.336 0.000 2.427 56 V HA 0.096 4.211 4.120 -0.009 0.000 0.286 56 V C -0.283 175.890 176.094 0.130 0.000 1.034 56 V CA -0.511 61.951 62.300 0.270 0.000 0.893 56 V CB 1.140 33.073 31.823 0.183 0.000 0.982 56 V HN 0.739 nan 8.190 nan 0.000 0.452 57 H N 4.111 123.006 119.070 -0.293 0.000 2.969 57 H HA 0.181 4.733 4.556 -0.007 0.000 0.269 57 H C 0.743 175.861 175.328 -0.351 0.000 1.223 57 H CA -0.699 54.818 56.048 -0.886 0.000 1.400 57 H CB 1.038 30.063 29.762 -1.230 0.000 1.500 57 H HN 0.623 nan 8.280 nan 0.000 0.486 58 L N 7.044 128.215 121.223 -0.086 0.000 2.109 58 L HA 0.027 4.361 4.340 -0.009 0.000 0.207 58 L C -0.103 176.879 176.870 0.187 0.000 1.086 58 L CA 0.880 55.790 54.840 0.116 0.000 0.760 58 L CB 0.063 42.264 42.059 0.236 0.000 0.910 58 L HN 0.616 nan 8.230 nan 0.000 0.437 59 W N -1.169 120.001 121.300 -0.217 0.000 3.146 59 W HA 0.466 5.123 4.660 -0.005 0.000 0.319 59 W C -1.198 175.120 176.519 -0.335 0.000 1.258 59 W CA -0.997 56.215 57.345 -0.222 0.000 1.189 59 W CB 0.507 29.927 29.460 -0.067 0.000 1.412 59 W HN -0.054 nan 8.180 nan 0.000 0.567 60 E N 2.481 122.599 120.200 -0.136 0.000 2.220 60 E HA 0.165 4.510 4.350 -0.009 0.000 0.256 60 E C 0.660 177.298 176.600 0.063 0.000 0.881 60 E CA -0.337 55.943 56.400 -0.201 0.000 0.766 60 E CB 2.348 31.882 29.700 -0.277 0.000 1.187 60 E HN 0.549 nan 8.360 nan 0.000 0.419 61 K N 2.320 122.748 120.400 0.047 0.000 2.063 61 K HA -0.172 4.143 4.320 -0.009 0.000 0.208 61 K C 1.776 178.450 176.600 0.122 0.000 1.048 61 K CA 2.139 58.543 56.287 0.195 0.000 0.928 61 K CB 0.013 32.605 32.500 0.154 0.000 0.713 61 K HN 0.518 nan 8.250 nan 0.000 0.442 62 S N 0.196 115.941 115.700 0.074 0.000 2.359 62 S HA -0.162 4.303 4.470 -0.009 0.000 0.224 62 S C 2.024 176.659 174.600 0.058 0.000 1.035 62 S CA 1.685 59.924 58.200 0.064 0.000 1.018 62 S CB -0.521 62.714 63.200 0.058 0.000 0.876 62 S HN 0.454 nan 8.310 nan 0.000 0.448 63 S N 0.074 115.804 115.700 0.050 0.000 2.548 63 S HA 0.296 4.761 4.470 -0.009 0.000 0.215 63 S C 0.904 175.531 174.600 0.046 0.000 0.976 63 S CA 0.605 58.828 58.200 0.039 0.000 0.908 63 S CB -0.229 62.984 63.200 0.021 0.000 0.781 63 S HN 1.026 nan 8.310 nan 0.000 0.519 64 S N 0.595 116.340 115.700 0.075 0.000 3.672 64 S HA -0.173 4.292 4.470 -0.009 0.000 0.319 64 S C 0.028 174.672 174.600 0.073 0.000 1.151 64 S CA 0.279 58.532 58.200 0.088 0.000 0.911 64 S CB -1.571 61.665 63.200 0.059 0.000 0.939 64 S HN 0.796 nan 8.310 nan 0.000 0.524 65 R N -0.032 120.508 120.500 0.066 0.000 2.598 65 R HA 0.757 5.092 4.340 -0.009 0.000 0.279 65 R C -0.523 175.831 176.300 0.089 0.000 0.984 65 R CA -0.653 55.473 56.100 0.043 0.000 0.999 65 R CB 1.740 32.035 30.300 -0.009 0.000 1.114 65 R HN 0.161 nan 8.270 nan 0.000 0.493 66 V N 1.208 121.177 119.914 0.090 0.000 2.709 66 V HA 0.479 4.594 4.120 -0.009 0.000 0.308 66 V C -0.317 175.866 176.094 0.148 0.000 1.062 66 V CA -1.045 61.354 62.300 0.165 0.000 0.901 66 V CB 1.894 33.823 31.823 0.177 0.000 1.003 66 V HN 0.954 nan 8.190 nan 0.000 0.425 67 A N 3.767 126.706 122.820 0.197 0.000 2.340 67 A HA 0.636 4.951 4.320 -0.009 0.000 0.268 67 A C 0.205 177.970 177.584 0.301 0.000 1.100 67 A CA -0.389 51.768 52.037 0.200 0.000 0.803 67 A CB 0.249 19.370 19.000 0.202 0.000 1.043 67 A HN 0.970 nan 8.150 nan 0.000 0.488 68 N N -0.069 118.733 118.700 0.170 0.000 2.489 68 N HA 0.703 5.438 4.740 -0.009 0.000 0.284 68 N C -0.907 174.711 175.510 0.179 0.000 1.158 68 N CA -0.253 52.846 53.050 0.083 0.000 0.965 68 N CB 1.290 39.743 38.487 -0.055 0.000 1.195 68 N HN 0.711 nan 8.380 nan 0.000 0.506 69 F N -2.531 117.465 119.950 0.077 0.000 2.693 69 F HA 0.494 5.016 4.527 -0.008 0.000 0.309 69 F C -1.299 174.421 175.800 -0.133 0.000 1.129 69 F CA -0.982 56.951 58.000 -0.112 0.000 0.948 69 F CB 1.401 40.376 39.000 -0.041 0.000 1.315 69 F HN 0.596 nan 8.300 nan 0.000 0.447 70 Q N 1.915 121.685 119.800 -0.049 0.000 2.271 70 Q HA 0.602 4.937 4.340 -0.009 0.000 0.268 70 Q C -1.987 173.965 176.000 -0.081 0.000 1.021 70 Q CA -0.587 55.194 55.803 -0.037 0.000 0.802 70 Q CB 2.277 30.949 28.738 -0.110 0.000 1.282 70 Q HN 0.961 nan 8.270 nan 0.000 0.431 71 S N 3.307 119.084 115.700 0.128 0.000 2.605 71 S HA 0.367 4.832 4.470 -0.009 0.000 0.308 71 S C -1.510 173.235 174.600 0.242 0.000 1.113 71 S CA -0.428 57.925 58.200 0.255 0.000 1.049 71 S CB 1.507 64.795 63.200 0.147 0.000 1.001 71 S HN 0.679 nan 8.310 nan 0.000 0.480 72 Q N 4.142 124.137 119.800 0.325 0.000 2.333 72 Q HA 0.715 5.050 4.340 -0.009 0.000 0.267 72 Q C -1.481 174.794 176.000 0.458 0.000 1.012 72 Q CA -0.774 55.143 55.803 0.189 0.000 0.824 72 Q CB 1.024 29.820 28.738 0.096 0.000 1.290 72 Q HN 0.710 nan 8.270 nan 0.000 0.449 73 F N -0.714 119.394 119.950 0.263 0.000 2.713 73 F HA 0.742 5.264 4.527 -0.009 0.000 0.311 73 F C -1.480 174.420 175.800 0.165 0.000 1.141 73 F CA -0.920 57.248 58.000 0.281 0.000 0.939 73 F CB 1.365 40.553 39.000 0.314 0.000 1.325 73 F HN 0.267 nan 8.300 nan 0.000 0.453 74 S N 1.210 117.138 115.700 0.380 0.000 2.536 74 S HA 0.867 5.332 4.470 -0.009 0.000 0.287 74 S C -1.422 173.353 174.600 0.291 0.000 1.101 74 S CA -0.674 57.640 58.200 0.190 0.000 0.950 74 S CB 1.875 65.132 63.200 0.094 0.000 1.056 74 S HN 0.872 nan 8.310 nan 0.000 0.481 75 F N -0.625 119.370 119.950 0.075 0.000 2.662 75 F HA 0.896 5.418 4.527 -0.009 0.000 0.312 75 F C -0.669 175.176 175.800 0.075 0.000 1.113 75 F CA -0.960 57.068 58.000 0.047 0.000 0.951 75 F CB 1.079 40.077 39.000 -0.003 0.000 1.344 75 F HN 0.545 nan 8.300 nan 0.000 0.462 76 S N 1.382 117.220 115.700 0.231 0.000 2.549 76 S HA 0.866 5.331 4.470 -0.009 0.000 0.280 76 S C -1.646 173.105 174.600 0.251 0.000 1.109 76 S CA -0.867 57.420 58.200 0.146 0.000 0.905 76 S CB 1.851 65.105 63.200 0.089 0.000 1.081 76 S HN 0.881 nan 8.310 nan 0.000 0.477 77 L N 1.207 122.554 121.223 0.206 0.000 2.365 77 L HA 0.842 5.177 4.340 -0.009 0.000 0.273 77 L C -0.428 176.477 176.870 0.059 0.000 1.000 77 L CA -0.806 54.107 54.840 0.122 0.000 0.819 77 L CB 2.224 44.391 42.059 0.180 0.000 1.284 77 L HN 0.717 nan 8.230 nan 0.000 0.418 78 K N 1.438 121.847 120.400 0.015 0.000 2.468 78 K HA 0.774 5.089 4.320 -0.009 0.000 0.252 78 K C -1.407 175.199 176.600 0.010 0.000 0.932 78 K CA -0.461 55.837 56.287 0.018 0.000 0.794 78 K CB 2.291 34.810 32.500 0.031 0.000 1.241 78 K HN 0.739 nan 8.250 nan 0.000 0.428 79 S N 3.216 118.919 115.700 0.006 0.000 2.535 79 S HA 0.509 4.974 4.470 -0.009 0.000 0.272 79 S C -2.383 172.213 174.600 -0.006 0.000 1.149 79 S CA -0.966 57.234 58.200 -0.001 0.000 0.888 79 S CB 1.960 65.124 63.200 -0.059 0.000 1.110 79 S HN 0.582 nan 8.310 nan 0.000 0.463 80 P HA 0.144 nan 4.420 nan 0.000 0.223 80 P C -0.046 177.239 177.300 -0.025 0.000 1.151 80 P CA 0.646 63.756 63.100 0.017 0.000 0.787 80 P CB 0.093 31.835 31.700 0.070 0.000 0.788 81 L N -2.101 119.070 121.223 -0.088 0.000 2.488 81 L HA 0.441 4.776 4.340 -0.009 0.000 0.249 81 L C 1.824 178.651 176.870 -0.071 0.000 1.151 81 L CA 0.182 54.956 54.840 -0.109 0.000 0.806 81 L CB -0.088 41.833 42.059 -0.230 0.000 1.261 81 L HN -0.194 nan 8.230 nan 0.000 0.484 82 S N -0.573 115.095 115.700 -0.053 0.000 2.523 82 S HA 0.143 4.608 4.470 -0.009 0.000 0.217 82 S C 0.806 175.399 174.600 -0.012 0.000 0.996 82 S CA -0.155 58.028 58.200 -0.028 0.000 0.921 82 S CB 0.025 63.214 63.200 -0.019 0.000 0.829 82 S HN 0.647 nan 8.310 nan 0.000 0.495 83 N N 2.586 121.275 118.700 -0.018 0.000 2.699 83 N HA 0.258 4.993 4.740 -0.009 0.000 0.317 83 N C 0.263 175.800 175.510 0.045 0.000 1.661 83 N CA -0.134 52.944 53.050 0.046 0.000 0.979 83 N CB 0.808 39.345 38.487 0.083 0.000 1.329 83 N HN 0.340 nan 8.380 nan 0.000 0.497 84 G N 0.245 109.052 108.800 0.010 0.000 2.414 84 G HA2 0.441 4.396 3.960 -0.009 0.000 0.236 84 G HA3 0.441 4.396 3.960 -0.009 0.000 0.236 84 G C -0.260 174.699 174.900 0.099 0.000 1.293 84 G CA -0.083 45.008 45.100 -0.014 0.000 0.869 84 G HN 0.368 nan 8.290 nan 0.000 0.556 85 A N 1.336 124.191 122.820 0.058 0.000 2.566 85 A HA 0.701 5.015 4.320 -0.009 0.000 0.292 85 A C 0.232 177.951 177.584 0.226 0.000 1.112 85 A CA -0.573 51.536 52.037 0.121 0.000 0.707 85 A CB 1.488 20.366 19.000 -0.203 0.000 1.302 85 A HN 0.523 nan 8.150 nan 0.000 0.409 86 D N -0.371 120.203 120.400 0.291 0.000 2.423 86 D HA 0.393 5.028 4.640 -0.009 0.000 0.212 86 D C 0.719 177.214 176.300 0.326 0.000 1.060 86 D CA 1.554 55.701 54.000 0.245 0.000 0.872 86 D CB 1.245 42.127 40.800 0.137 0.000 1.012 86 D HN 1.189 nan 8.370 nan 0.000 0.503 87 G N 0.968 110.017 108.800 0.416 0.000 2.359 87 G HA2 0.131 4.086 3.960 -0.009 0.000 0.314 87 G HA3 0.131 4.086 3.960 -0.009 0.000 0.314 87 G C -1.856 173.108 174.900 0.107 0.000 1.364 87 G CA -0.768 44.544 45.100 0.352 0.000 0.978 87 G HN 0.092 nan 8.290 nan 0.000 0.615 88 I N 0.027 120.666 120.570 0.115 0.000 2.740 88 I HA 0.868 5.033 4.170 -0.009 0.000 0.303 88 I C -0.140 176.003 176.117 0.044 0.000 1.044 88 I CA -0.959 60.304 61.300 -0.062 0.000 1.064 88 I CB 1.969 39.807 38.000 -0.270 0.000 1.249 88 I HN 1.573 nan 8.210 nan 0.000 0.433 89 A N 5.477 128.317 122.820 0.032 0.000 2.520 89 A HA 0.583 4.897 4.320 -0.009 0.000 0.298 89 A C -1.665 175.964 177.584 0.076 0.000 1.051 89 A CA -0.423 51.684 52.037 0.117 0.000 0.690 89 A CB 1.190 20.197 19.000 0.012 0.000 1.281 89 A HN 0.624 nan 8.150 nan 0.000 0.402 90 F N 3.402 123.295 119.950 -0.095 0.000 2.404 90 F HA 0.750 5.271 4.527 -0.010 0.000 0.345 90 F C -0.788 174.928 175.800 -0.141 0.000 1.110 90 F CA -1.346 56.324 58.000 -0.549 0.000 1.130 90 F CB 0.616 39.333 39.000 -0.472 0.000 1.129 90 F HN 0.582 nan 8.300 nan 0.000 0.500 91 F N 5.244 124.448 119.950 -1.243 0.000 2.643 91 F HA 0.813 5.336 4.527 -0.007 0.000 0.314 91 F C -1.972 173.276 175.800 -0.920 0.000 1.096 91 F CA -2.137 55.335 58.000 -0.879 0.000 0.953 91 F CB 1.016 39.713 39.000 -0.505 0.000 1.345 91 F HN 0.284 nan 8.300 nan 0.000 0.468 92 I N 2.148 122.381 120.570 -0.563 0.000 2.466 92 I HA 0.827 4.991 4.170 -0.009 0.000 0.289 92 I C -0.470 175.507 176.117 -0.233 0.000 1.026 92 I CA -0.866 60.131 61.300 -0.505 0.000 1.078 92 I CB 1.583 39.367 38.000 -0.361 0.000 1.249 92 I HN 1.067 nan 8.210 nan 0.000 0.429 93 A N 6.669 129.355 122.820 -0.223 0.000 2.588 93 A HA 0.867 5.182 4.320 -0.009 0.000 0.290 93 A C -2.997 174.554 177.584 -0.054 0.000 1.136 93 A CA -1.585 50.411 52.037 -0.068 0.000 0.681 93 A CB 1.419 20.449 19.000 0.050 0.000 1.282 93 A HN 0.380 nan 8.150 nan 0.000 0.421 94 P HA 0.188 nan 4.420 nan 0.000 0.267 94 P C -2.004 175.287 177.300 -0.015 0.000 1.200 94 P CA -0.606 62.498 63.100 0.006 0.000 0.772 94 P CB 0.264 31.971 31.700 0.012 0.000 0.855 95 P HA -0.197 nan 4.420 nan 0.000 0.217 95 P C 0.575 177.851 177.300 -0.040 0.000 1.148 95 P CA 1.556 64.639 63.100 -0.028 0.000 0.828 95 P CB -0.222 31.465 31.700 -0.022 0.000 0.783 96 D N -2.492 117.889 120.400 -0.031 0.000 2.319 96 D HA -0.012 4.623 4.640 -0.009 0.000 0.230 96 D C 0.312 176.596 176.300 -0.026 0.000 1.094 96 D CA 0.066 54.046 54.000 -0.033 0.000 0.856 96 D CB -1.342 39.439 40.800 -0.031 0.000 0.915 96 D HN -0.019 nan 8.370 nan 0.000 0.517 97 T N 0.494 115.038 114.554 -0.018 0.000 2.946 97 T HA 0.303 4.647 4.350 -0.009 0.000 0.311 97 T C 0.155 174.851 174.700 -0.007 0.000 1.063 97 T CA 0.392 62.489 62.100 -0.006 0.000 1.139 97 T CB 0.321 69.216 68.868 0.044 0.000 0.994 97 T HN 0.442 nan 8.240 nan 0.000 0.547 98 T N 2.183 116.720 114.554 -0.028 0.000 2.841 98 T HA 0.566 4.911 4.350 -0.009 0.000 0.296 98 T C -0.048 174.611 174.700 -0.068 0.000 1.166 98 T CA -1.014 61.065 62.100 -0.035 0.000 1.007 98 T CB 0.705 69.553 68.868 -0.033 0.000 1.253 98 T HN 0.563 nan 8.240 nan 0.000 0.511 99 I N 2.595 123.123 120.570 -0.070 0.000 2.581 99 I HA 0.199 4.364 4.170 -0.009 0.000 0.285 99 I C -2.065 174.001 176.117 -0.085 0.000 1.129 99 I CA -1.531 59.710 61.300 -0.099 0.000 1.397 99 I CB 0.109 38.061 38.000 -0.080 0.000 1.399 99 I HN 0.460 nan 8.210 nan 0.000 0.537 100 P HA 0.080 nan 4.420 nan 0.000 0.271 100 P C -0.579 176.690 177.300 -0.051 0.000 1.218 100 P CA -0.228 62.828 63.100 -0.074 0.000 0.780 100 P CB 0.539 32.187 31.700 -0.086 0.000 0.901 101 S N 1.804 117.483 115.700 -0.035 0.000 2.546 101 S HA 0.318 4.783 4.470 -0.009 0.000 0.290 101 S C 1.418 176.008 174.600 -0.017 0.000 1.290 101 S CA 0.863 59.049 58.200 -0.024 0.000 1.069 101 S CB -0.518 62.672 63.200 -0.017 0.000 0.846 101 S HN 0.929 nan 8.310 nan 0.000 0.495 102 G N 2.356 111.148 108.800 -0.014 0.000 2.198 102 G HA2 -0.301 3.654 3.960 -0.009 0.000 0.260 102 G HA3 -0.301 3.654 3.960 -0.009 0.000 0.260 102 G C 0.553 175.453 174.900 0.001 0.000 1.025 102 G CA 0.367 45.465 45.100 -0.003 0.000 0.769 102 G HN 1.087 nan 8.290 nan 0.000 0.507 103 S N -0.707 114.983 115.700 -0.017 0.000 2.660 103 S HA 0.540 5.004 4.470 -0.009 0.000 0.227 103 S C 1.458 176.047 174.600 -0.018 0.000 0.948 103 S CA 0.634 58.822 58.200 -0.020 0.000 0.948 103 S CB 0.624 63.786 63.200 -0.064 0.000 0.779 103 S HN 1.436 nan 8.310 nan 0.000 0.487 104 G N 0.711 109.506 108.800 -0.007 0.000 2.570 104 G HA2 0.483 4.438 3.960 -0.009 0.000 0.276 104 G HA3 0.483 4.438 3.960 -0.009 0.000 0.276 104 G C 0.919 175.834 174.900 0.025 0.000 1.346 104 G CA -0.136 44.961 45.100 -0.006 0.000 1.034 104 G HN 1.102 nan 8.290 nan 0.000 0.512 105 G N -0.475 108.336 108.800 0.018 0.000 2.634 105 G HA2 -0.036 3.919 3.960 -0.009 0.000 0.309 105 G HA3 -0.036 3.919 3.960 -0.009 0.000 0.309 105 G C 1.583 176.544 174.900 0.103 0.000 1.265 105 G CA 1.137 46.260 45.100 0.037 0.000 0.998 105 G HN 1.838 nan 8.290 nan 0.000 0.551 106 G N -0.279 108.643 108.800 0.203 0.000 2.535 106 G HA2 0.149 4.104 3.960 -0.009 0.000 0.218 106 G HA3 0.149 4.104 3.960 -0.009 0.000 0.218 106 G C 1.651 176.752 174.900 0.334 0.000 1.122 106 G CA 1.185 46.513 45.100 0.381 0.000 0.769 106 G HN 0.692 nan 8.290 nan 0.000 0.549 107 L N -0.192 121.135 121.223 0.174 0.000 2.599 107 L HA 0.281 4.616 4.340 -0.009 0.000 0.230 107 L C 1.128 178.031 176.870 0.056 0.000 1.141 107 L CA -0.120 54.754 54.840 0.057 0.000 0.877 107 L CB -0.169 41.910 42.059 0.034 0.000 1.009 107 L HN 0.148 nan 8.230 nan 0.000 0.447 108 L N 0.306 121.549 121.223 0.034 0.000 4.137 108 L HA -0.316 4.019 4.340 -0.009 0.000 0.421 108 L C 1.183 177.964 176.870 -0.148 0.000 1.162 108 L CA 0.428 55.240 54.840 -0.046 0.000 0.978 108 L CB -2.485 39.559 42.059 -0.025 0.000 1.957 108 L HN 0.569 nan 8.230 nan 0.000 0.978 109 G N -0.966 107.755 108.800 -0.133 0.000 2.153 109 G HA2 -0.322 3.632 3.960 -0.009 0.000 0.252 109 G HA3 -0.322 3.632 3.960 -0.009 0.000 0.252 109 G C 0.594 175.297 174.900 -0.328 0.000 0.994 109 G CA 0.517 45.498 45.100 -0.197 0.000 0.698 109 G HN 0.435 nan 8.290 nan 0.000 0.521 110 L N -2.282 118.734 121.223 -0.345 0.000 2.609 110 L HA 0.489 4.824 4.340 -0.009 0.000 0.230 110 L C 0.627 177.033 176.870 -0.773 0.000 1.064 110 L CA 0.207 54.654 54.840 -0.654 0.000 0.873 110 L CB 0.231 41.820 42.059 -0.785 0.000 1.139 110 L HN 0.149 nan 8.230 nan 0.000 0.490 111 F N -0.327 119.494 119.950 -0.214 0.000 2.593 111 F HA 0.666 5.188 4.527 -0.007 0.000 0.320 111 F C 0.328 176.042 175.800 -0.143 0.000 1.060 111 F CA -1.149 56.742 58.000 -0.182 0.000 0.940 111 F CB 1.205 40.072 39.000 -0.222 0.000 1.268 111 F HN -0.302 nan 8.300 nan 0.000 0.475 112 A N 2.255 125.127 122.820 0.087 0.000 2.327 112 A HA 0.558 4.873 4.320 -0.009 0.000 0.283 112 A C -2.022 175.577 177.584 0.026 0.000 1.127 112 A CA -1.441 50.613 52.037 0.029 0.000 0.810 112 A CB 0.489 19.496 19.000 0.011 0.000 1.066 112 A HN 0.594 nan 8.150 nan 0.000 0.492 113 P HA -0.178 nan 4.420 nan 0.000 0.214 113 P C 1.670 178.973 177.300 0.005 0.000 1.163 113 P CA 2.201 65.310 63.100 0.014 0.000 0.889 113 P CB 0.147 31.866 31.700 0.031 0.000 0.790 114 G N -1.584 107.222 108.800 0.009 0.000 2.470 114 G HA2 -0.176 3.779 3.960 -0.009 0.000 0.220 114 G HA3 -0.176 3.779 3.960 -0.009 0.000 0.220 114 G C 0.988 175.887 174.900 -0.002 0.000 1.121 114 G CA 1.596 46.700 45.100 0.007 0.000 0.766 114 G HN 0.431 nan 8.290 nan 0.000 0.553 115 T N -3.745 110.806 114.554 -0.004 0.000 3.231 115 T HA 0.600 4.945 4.350 -0.009 0.000 0.292 115 T C 1.926 176.608 174.700 -0.031 0.000 1.001 115 T CA 0.812 62.908 62.100 -0.006 0.000 0.920 115 T CB 0.785 69.664 68.868 0.018 0.000 1.140 115 T HN 0.197 nan 8.240 nan 0.000 0.525 116 A N 1.983 124.745 122.820 -0.098 0.000 2.024 116 A HA -0.075 4.239 4.320 -0.009 0.000 0.220 116 A C 2.059 179.353 177.584 -0.482 0.000 1.164 116 A CA 1.172 53.023 52.037 -0.311 0.000 0.643 116 A CB -0.428 18.315 19.000 -0.429 0.000 0.806 116 A HN 0.629 nan 8.150 nan 0.000 0.451 117 Q N -0.885 118.749 119.800 -0.277 0.000 2.172 117 Q HA 0.115 4.450 4.340 -0.009 0.000 0.217 117 Q C -0.302 175.623 176.000 -0.126 0.000 0.832 117 Q CA -0.359 55.302 55.803 -0.236 0.000 1.010 117 Q CB 0.298 28.945 28.738 -0.152 0.000 1.133 117 Q HN 0.490 nan 8.270 nan 0.000 0.489 118 N N 1.489 120.136 118.700 -0.087 0.000 2.558 118 N HA 0.007 4.742 4.740 -0.009 0.000 0.233 118 N C 0.829 176.329 175.510 -0.017 0.000 1.038 118 N CA 0.216 53.244 53.050 -0.036 0.000 0.934 118 N CB 1.226 39.704 38.487 -0.015 0.000 1.175 118 N HN 0.141 nan 8.380 nan 0.000 0.512 119 T N -0.367 114.176 114.554 -0.018 0.000 2.929 119 T HA -0.079 4.266 4.350 -0.009 0.000 0.271 119 T C 1.423 176.136 174.700 0.020 0.000 1.085 119 T CA 0.962 63.064 62.100 0.003 0.000 1.125 119 T CB -0.007 68.860 68.868 -0.001 0.000 0.874 119 T HN 0.269 nan 8.240 nan 0.000 0.494 120 S N 0.954 116.663 115.700 0.015 0.000 2.527 120 S HA 0.458 4.923 4.470 -0.009 0.000 0.222 120 S C 2.050 176.664 174.600 0.024 0.000 0.985 120 S CA 0.321 58.533 58.200 0.020 0.000 0.921 120 S CB -0.116 63.094 63.200 0.015 0.000 0.772 120 S HN 0.763 nan 8.310 nan 0.000 0.529 121 A N 1.268 124.104 122.820 0.026 0.000 2.348 121 A HA 0.315 4.630 4.320 -0.009 0.000 0.224 121 A C 0.464 178.071 177.584 0.038 0.000 1.227 121 A CA -0.255 51.799 52.037 0.028 0.000 0.885 121 A CB 0.233 19.247 19.000 0.023 0.000 0.933 121 A HN 0.292 nan 8.150 nan 0.000 0.506 122 N N 0.003 118.735 118.700 0.054 0.000 2.381 122 N HA 0.457 5.192 4.740 -0.009 0.000 0.294 122 N C -1.140 174.394 175.510 0.041 0.000 1.216 122 N CA -0.317 52.768 53.050 0.059 0.000 0.803 122 N CB 1.275 39.855 38.487 0.154 0.000 1.372 122 N HN 0.222 nan 8.380 nan 0.000 0.500 123 Q N 0.975 120.781 119.800 0.011 0.000 3.255 123 Q HA 0.468 4.803 4.340 -0.009 0.000 0.231 123 Q C -1.549 174.442 176.000 -0.014 0.000 0.935 123 Q CA -0.348 55.464 55.803 0.015 0.000 0.714 123 Q CB 1.889 30.641 28.738 0.023 0.000 1.345 123 Q HN 0.303 nan 8.270 nan 0.000 0.463 124 V N 2.213 122.121 119.914 -0.010 0.000 3.023 124 V HA 0.570 4.684 4.120 -0.009 0.000 0.294 124 V C -1.928 174.167 176.094 0.002 0.000 1.324 124 V CA -0.511 61.766 62.300 -0.038 0.000 0.979 124 V CB 2.205 33.922 31.823 -0.177 0.000 1.093 124 V HN 0.583 nan 8.190 nan 0.000 0.434 125 I N 5.472 126.038 120.570 -0.007 0.000 2.465 125 I HA 0.894 5.058 4.170 -0.009 0.000 0.291 125 I C 0.004 176.124 176.117 0.005 0.000 1.014 125 I CA -0.473 60.838 61.300 0.019 0.000 1.093 125 I CB 1.888 39.905 38.000 0.028 0.000 1.267 125 I HN 0.904 nan 8.210 nan 0.000 0.431 126 A N 5.463 128.308 122.820 0.042 0.000 2.539 126 A HA 0.833 5.148 4.320 -0.009 0.000 0.296 126 A C -1.468 176.175 177.584 0.098 0.000 1.073 126 A CA -0.521 51.543 52.037 0.044 0.000 0.700 126 A CB 2.056 21.062 19.000 0.010 0.000 1.296 126 A HN 0.352 nan 8.150 nan 0.000 0.405 127 V N 2.442 122.456 119.914 0.167 0.000 2.350 127 V HA 0.401 4.516 4.120 -0.009 0.000 0.285 127 V C -0.108 176.021 176.094 0.057 0.000 1.014 127 V CA -0.352 62.029 62.300 0.135 0.000 0.831 127 V CB 1.025 33.045 31.823 0.328 0.000 1.000 127 V HN 0.999 nan 8.190 nan 0.000 0.433 128 E N 4.154 124.282 120.200 -0.120 0.000 2.214 128 E HA 0.658 5.002 4.350 -0.009 0.000 0.274 128 E C -1.587 174.731 176.600 -0.469 0.000 0.977 128 E CA -0.722 55.614 56.400 -0.106 0.000 0.827 128 E CB 1.751 31.446 29.700 -0.009 0.000 1.130 128 E HN 0.396 nan 8.360 nan 0.000 0.394 129 F N 1.627 121.506 119.950 -0.119 0.000 2.443 129 F HA 0.228 4.749 4.527 -0.009 0.000 0.369 129 F C -0.377 175.423 175.800 -0.001 0.000 1.090 129 F CA -0.947 56.885 58.000 -0.281 0.000 1.129 129 F CB 1.257 40.035 39.000 -0.371 0.000 1.367 129 F HN 0.436 nan 8.300 nan 0.000 0.465 130 D N 1.738 122.158 120.400 0.033 0.000 2.317 130 D HA 0.157 4.792 4.640 -0.009 0.000 0.234 130 D C 0.993 177.432 176.300 0.232 0.000 1.112 130 D CA 0.060 54.090 54.000 0.050 0.000 0.840 130 D CB 1.493 42.093 40.800 -0.333 0.000 1.078 130 D HN 0.568 nan 8.370 nan 0.000 0.486 131 T N 0.775 115.569 114.554 0.400 0.000 3.069 131 T HA 0.197 4.542 4.350 -0.009 0.000 0.252 131 T C 0.375 175.341 174.700 0.445 0.000 1.053 131 T CA -0.344 62.007 62.100 0.418 0.000 0.964 131 T CB -0.076 69.015 68.868 0.371 0.000 1.005 131 T HN 0.201 nan 8.240 nan 0.000 0.532 132 F N 2.902 123.008 119.950 0.260 0.000 2.518 132 F HA 0.524 5.046 4.527 -0.009 0.000 0.323 132 F C -0.765 175.140 175.800 0.176 0.000 1.129 132 F CA -1.884 56.182 58.000 0.111 0.000 0.920 132 F CB 1.616 40.646 39.000 0.050 0.000 1.160 132 F HN 0.185 nan 8.300 nan 0.000 0.440 133 Y N 3.291 123.317 120.300 -0.457 0.000 2.779 133 Y HA 0.666 5.211 4.550 -0.009 0.000 0.251 133 Y C 0.193 175.829 175.900 -0.440 0.000 1.145 133 Y CA -0.971 56.955 58.100 -0.290 0.000 1.201 133 Y CB -0.988 37.396 38.460 -0.126 0.000 1.281 133 Y HN 0.562 nan 8.280 nan 0.000 0.563 134 A N 1.935 124.173 122.820 -0.971 0.000 2.566 134 A HA 0.032 4.346 4.320 -0.009 0.000 0.245 134 A C 1.113 178.525 177.584 -0.285 0.000 1.056 134 A CA 0.003 51.696 52.037 -0.574 0.000 0.757 134 A CB 0.427 19.149 19.000 -0.464 0.000 0.979 134 A HN 0.537 nan 8.150 nan 0.000 0.508 135 Q N 1.587 121.260 119.800 -0.210 0.000 2.437 135 Q HA -0.144 4.191 4.340 -0.009 0.000 0.210 135 Q C 1.197 177.100 176.000 -0.163 0.000 0.972 135 Q CA 1.474 57.165 55.803 -0.187 0.000 0.903 135 Q CB -0.093 28.568 28.738 -0.129 0.000 0.967 135 Q HN 1.002 nan 8.270 nan 0.000 0.486 136 D N -0.553 119.776 120.400 -0.119 0.000 2.194 136 D HA -0.089 4.546 4.640 -0.009 0.000 0.204 136 D C 1.560 177.810 176.300 -0.083 0.000 0.964 136 D CA 1.476 55.429 54.000 -0.077 0.000 0.846 136 D CB 0.024 40.801 40.800 -0.037 0.000 0.962 136 D HN 0.214 nan 8.370 nan 0.000 0.490 137 S N -0.746 114.898 115.700 -0.093 0.000 2.564 137 S HA 0.092 4.557 4.470 -0.009 0.000 0.231 137 S C 0.945 175.349 174.600 -0.327 0.000 1.067 137 S CA -0.500 57.647 58.200 -0.088 0.000 0.908 137 S CB -0.171 63.056 63.200 0.045 0.000 0.809 137 S HN 0.094 nan 8.310 nan 0.000 0.491 138 N N 2.761 121.168 118.700 -0.489 0.000 3.040 138 N HA 0.142 4.877 4.740 -0.009 0.000 0.305 138 N C 0.641 175.439 175.510 -1.186 0.000 1.611 138 N CA 0.545 52.902 53.050 -1.154 0.000 1.049 138 N CB 1.031 39.213 38.487 -0.508 0.000 1.342 138 N HN 0.596 nan 8.380 nan 0.000 0.497 139 T N -2.011 111.972 114.554 -0.952 0.000 2.849 139 T HA -0.166 4.179 4.350 -0.009 0.000 0.270 139 T C 1.611 176.092 174.700 -0.365 0.000 1.066 139 T CA 0.858 62.676 62.100 -0.470 0.000 1.130 139 T CB -0.450 68.293 68.868 -0.208 0.000 0.864 139 T HN 0.636 nan 8.240 nan 0.000 0.481 140 W N 1.468 122.746 121.300 -0.037 0.000 2.800 140 W HA 0.408 5.064 4.660 -0.008 0.000 0.249 140 W C -0.344 176.121 176.519 -0.090 0.000 1.294 140 W CA -0.759 56.545 57.345 -0.067 0.000 1.402 140 W CB -0.452 28.959 29.460 -0.083 0.000 1.126 140 W HN -0.045 nan 8.180 nan 0.000 0.652 141 D N 2.859 123.080 120.400 -0.299 0.000 2.283 141 D HA 0.171 4.806 4.640 -0.009 0.000 0.248 141 D C -1.848 174.278 176.300 -0.290 0.000 1.072 141 D CA -1.842 52.057 54.000 -0.169 0.000 0.929 141 D CB 0.805 41.575 40.800 -0.050 0.000 1.182 141 D HN -0.119 nan 8.370 nan 0.000 0.433 142 P HA 0.059 nan 4.420 nan 0.000 0.274 142 P C -0.101 176.782 177.300 -0.696 0.000 1.246 142 P CA -0.506 62.186 63.100 -0.679 0.000 0.795 142 P CB 0.618 31.681 31.700 -1.061 0.000 1.006 143 N N 1.552 119.898 118.700 -0.591 0.000 3.303 143 N HA 0.063 4.797 4.740 -0.009 0.000 0.304 143 N C -0.716 174.456 175.510 -0.562 0.000 1.302 143 N CA -0.308 52.558 53.050 -0.307 0.000 1.213 143 N CB -1.012 37.454 38.487 -0.035 0.000 1.481 143 N HN 0.442 nan 8.380 nan 0.000 0.546 144 Y N -4.486 115.206 120.300 -1.013 0.000 2.717 144 Y HA 0.498 5.043 4.550 -0.009 0.000 0.345 144 Y C -3.171 172.319 175.900 -0.683 0.000 1.187 144 Y CA -2.308 55.110 58.100 -1.136 0.000 1.128 144 Y CB -0.000 38.228 38.460 -0.385 0.000 1.360 144 Y HN -0.134 nan 8.280 nan 0.000 0.467 145 P HA 0.142 nan 4.420 nan 0.000 0.267 145 P C -0.836 176.759 177.300 0.492 0.000 1.200 145 P CA 1.022 64.268 63.100 0.242 0.000 0.772 145 P CB 0.735 32.540 31.700 0.175 0.000 0.855 146 H N 0.350 119.693 119.070 0.455 0.000 2.981 146 H HA 0.509 5.060 4.556 -0.009 0.000 0.327 146 H C -1.265 174.173 175.328 0.183 0.000 1.342 146 H CA -1.029 55.247 56.048 0.379 0.000 1.123 146 H CB 0.525 30.432 29.762 0.240 0.000 1.851 146 H HN 0.217 nan 8.280 nan 0.000 0.531 147 I N 0.826 121.435 120.570 0.065 0.000 2.441 147 I HA 0.582 4.747 4.170 -0.009 0.000 0.295 147 I C 0.368 176.435 176.117 -0.083 0.000 0.994 147 I CA -0.462 60.632 61.300 -0.343 0.000 1.144 147 I CB 1.973 39.661 38.000 -0.520 0.000 1.314 147 I HN 0.793 nan 8.210 nan 0.000 0.445 148 G N 6.008 114.727 108.800 -0.134 0.000 2.660 148 G HA2 0.723 4.678 3.960 -0.009 0.000 0.294 148 G HA3 0.723 4.678 3.960 -0.009 0.000 0.294 148 G C -1.246 173.620 174.900 -0.057 0.000 1.369 148 G CA -0.533 44.562 45.100 -0.007 0.000 0.912 148 G HN 0.437 nan 8.290 nan 0.000 0.479 149 I N 1.459 122.004 120.570 -0.041 0.000 2.339 149 I HA 0.260 4.425 4.170 -0.009 0.000 0.290 149 I C -1.011 175.055 176.117 -0.086 0.000 0.994 149 I CA -0.712 60.565 61.300 -0.040 0.000 1.191 149 I CB 1.787 39.767 38.000 -0.033 0.000 1.343 149 I HN 0.211 nan 8.210 nan 0.000 0.458 150 D N 6.544 126.926 120.400 -0.029 0.000 2.303 150 D HA 0.381 5.016 4.640 -0.009 0.000 0.236 150 D C -0.590 175.713 176.300 0.005 0.000 1.068 150 D CA -0.146 53.843 54.000 -0.019 0.000 0.830 150 D CB 2.525 43.367 40.800 0.071 0.000 1.109 150 D HN 0.033 nan 8.370 nan 0.000 0.496 151 V N 3.974 123.867 119.914 -0.036 0.000 2.357 151 V HA 0.199 4.314 4.120 -0.009 0.000 0.281 151 V C 0.186 176.302 176.094 0.037 0.000 1.015 151 V CA -0.848 61.454 62.300 0.003 0.000 0.827 151 V CB 0.742 32.547 31.823 -0.030 0.000 1.018 151 V HN 0.538 nan 8.190 nan 0.000 0.432 152 N N 1.650 120.423 118.700 0.120 0.000 2.753 152 N HA -0.184 4.551 4.740 -0.009 0.000 0.251 152 N C 0.064 175.664 175.510 0.150 0.000 1.097 152 N CA 1.647 54.800 53.050 0.172 0.000 0.786 152 N CB -0.700 37.836 38.487 0.081 0.000 1.137 152 N HN 0.810 nan 8.380 nan 0.000 0.566 153 S N -1.090 114.602 115.700 -0.014 0.000 2.537 153 S HA 0.516 4.981 4.470 -0.009 0.000 0.271 153 S C 0.415 174.474 174.600 -0.902 0.000 1.148 153 S CA -0.707 57.187 58.200 -0.511 0.000 0.868 153 S CB 1.130 64.152 63.200 -0.297 0.000 1.115 153 S HN 0.015 nan 8.310 nan 0.000 0.461 154 I N 2.848 122.566 120.570 -1.421 0.000 2.928 154 I HA 0.255 4.420 4.170 -0.009 0.000 0.266 154 I C 1.156 176.855 176.117 -0.696 0.000 1.234 154 I CA 0.728 61.312 61.300 -1.194 0.000 1.483 154 I CB -0.260 36.826 38.000 -1.524 0.000 1.097 154 I HN 0.626 nan 8.210 nan 0.000 0.455 155 R N 0.987 121.191 120.500 -0.494 0.000 2.248 155 R HA 0.241 4.576 4.340 -0.009 0.000 0.337 155 R C -0.159 176.059 176.300 -0.138 0.000 1.106 155 R CA -0.134 55.866 56.100 -0.167 0.000 0.959 155 R CB 0.233 30.489 30.300 -0.073 0.000 1.075 155 R HN 0.191 nan 8.270 nan 0.000 0.480 156 S N 2.686 118.339 115.700 -0.078 0.000 2.558 156 S HA -0.068 4.397 4.470 -0.009 0.000 0.293 156 S C 1.696 176.223 174.600 -0.122 0.000 1.292 156 S CA -0.251 57.896 58.200 -0.088 0.000 1.063 156 S CB 1.260 64.445 63.200 -0.025 0.000 0.831 156 S HN 0.620 nan 8.310 nan 0.000 0.499 157 V N -0.579 119.206 119.914 -0.216 0.000 2.871 157 V HA 0.257 4.372 4.120 -0.009 0.000 0.256 157 V C 0.479 176.464 176.094 -0.182 0.000 1.082 157 V CA 1.112 63.246 62.300 -0.276 0.000 1.105 157 V CB -0.680 30.747 31.823 -0.660 0.000 0.713 157 V HN 0.626 nan 8.190 nan 0.000 0.473 158 K N 0.729 121.043 120.400 -0.143 0.000 2.557 158 K HA 0.607 4.922 4.320 -0.009 0.000 0.257 158 K C -0.629 175.978 176.600 0.011 0.000 0.933 158 K CA 0.397 56.675 56.287 -0.015 0.000 0.820 158 K CB 2.112 34.650 32.500 0.064 0.000 1.330 158 K HN 0.522 nan 8.250 nan 0.000 0.432 159 T N -0.941 113.643 114.554 0.050 0.000 2.883 159 T HA 0.784 5.129 4.350 -0.009 0.000 0.296 159 T C -1.351 173.436 174.700 0.145 0.000 1.117 159 T CA -0.867 61.288 62.100 0.091 0.000 1.006 159 T CB 1.632 70.534 68.868 0.055 0.000 1.191 159 T HN 0.388 nan 8.240 nan 0.000 0.508 160 V N 0.935 120.969 119.914 0.200 0.000 2.808 160 V HA 0.716 4.831 4.120 -0.009 0.000 0.308 160 V C -0.798 175.489 176.094 0.323 0.000 1.099 160 V CA -1.027 61.408 62.300 0.225 0.000 0.920 160 V CB 2.033 33.974 31.823 0.197 0.000 1.014 160 V HN 1.226 nan 8.190 nan 0.000 0.425 161 K N 5.137 125.691 120.400 0.257 0.000 2.484 161 K HA 0.189 4.504 4.320 -0.009 0.000 0.280 161 K C -1.187 175.643 176.600 0.384 0.000 1.013 161 K CA 0.454 56.862 56.287 0.202 0.000 1.029 161 K CB 0.304 32.714 32.500 -0.149 0.000 0.902 161 K HN 0.712 nan 8.250 nan 0.000 0.481 162 W N 3.629 125.002 121.300 0.123 0.000 2.962 162 W HA 0.431 5.086 4.660 -0.008 0.000 0.341 162 W C -1.445 175.101 176.519 0.046 0.000 1.155 162 W CA -0.810 56.501 57.345 -0.057 0.000 1.165 162 W CB 1.518 30.882 29.460 -0.159 0.000 1.435 162 W HN 0.589 nan 8.180 nan 0.000 0.546 163 D N 3.872 123.910 120.400 -0.604 0.000 2.344 163 D HA 0.204 4.839 4.640 -0.009 0.000 0.239 163 D C -0.603 175.107 176.300 -0.982 0.000 1.064 163 D CA -0.662 53.036 54.000 -0.505 0.000 0.829 163 D CB 1.874 42.637 40.800 -0.062 0.000 1.129 163 D HN 0.304 nan 8.370 nan 0.000 0.506 164 R N 2.469 122.493 120.500 -0.793 0.000 2.340 164 R HA 0.287 4.622 4.340 -0.009 0.000 0.300 164 R C -0.420 175.692 176.300 -0.314 0.000 1.069 164 R CA -0.324 55.381 56.100 -0.659 0.000 0.984 164 R CB 0.668 30.744 30.300 -0.372 0.000 1.003 164 R HN 0.327 nan 8.270 nan 0.000 0.459 165 R N 3.459 123.836 120.500 -0.205 0.000 2.422 165 R HA 0.096 4.430 4.340 -0.009 0.000 0.307 165 R C -1.224 175.027 176.300 -0.081 0.000 1.004 165 R CA -0.813 55.160 56.100 -0.210 0.000 0.882 165 R CB 1.366 31.384 30.300 -0.469 0.000 1.164 165 R HN 0.686 nan 8.270 nan 0.000 0.489 166 D N 1.123 121.486 120.400 -0.062 0.000 2.531 166 D HA 0.055 4.690 4.640 -0.009 0.000 0.239 166 D C 1.309 177.604 176.300 -0.008 0.000 1.144 166 D CA 2.219 56.208 54.000 -0.019 0.000 0.869 166 D CB 0.550 41.336 40.800 -0.024 0.000 1.160 166 D HN 0.749 nan 8.370 nan 0.000 0.484 167 G N 2.894 111.708 108.800 0.023 0.000 2.184 167 G HA2 -0.327 3.628 3.960 -0.009 0.000 0.264 167 G HA3 -0.327 3.628 3.960 -0.009 0.000 0.264 167 G C 0.220 175.142 174.900 0.036 0.000 0.975 167 G CA 0.282 45.400 45.100 0.030 0.000 0.642 167 G HN 0.593 nan 8.290 nan 0.000 0.536 168 Q N 0.533 120.357 119.800 0.040 0.000 2.257 168 Q HA 0.545 4.880 4.340 -0.009 0.000 0.255 168 Q C 0.181 176.263 176.000 0.137 0.000 0.920 168 Q CA -0.081 55.764 55.803 0.071 0.000 0.927 168 Q CB 1.708 30.445 28.738 -0.001 0.000 1.229 168 Q HN 0.233 nan 8.270 nan 0.000 0.433 169 S N 2.399 118.157 115.700 0.097 0.000 2.531 169 S HA 0.258 4.723 4.470 -0.009 0.000 0.279 169 S C -0.712 173.868 174.600 -0.033 0.000 1.305 169 S CA -0.594 57.609 58.200 0.006 0.000 1.058 169 S CB 0.222 63.433 63.200 0.018 0.000 0.899 169 S HN 0.435 nan 8.310 nan 0.000 0.493 170 L N 6.093 127.103 121.223 -0.356 0.000 2.296 170 L HA 0.556 4.891 4.340 -0.009 0.000 0.286 170 L C -0.744 175.877 176.870 -0.415 0.000 1.023 170 L CA -0.281 54.242 54.840 -0.528 0.000 0.812 170 L CB 1.334 42.884 42.059 -0.847 0.000 1.223 170 L HN 0.611 nan 8.230 nan 0.000 0.421 171 N N 4.475 123.020 118.700 -0.257 0.000 2.426 171 N HA 0.471 5.206 4.740 -0.009 0.000 0.275 171 N C -1.140 174.226 175.510 -0.240 0.000 1.019 171 N CA -0.266 52.671 53.050 -0.188 0.000 0.941 171 N CB 2.126 40.558 38.487 -0.092 0.000 1.123 171 N HN 0.363 nan 8.380 nan 0.000 0.486 172 V N 2.269 121.948 119.914 -0.392 0.000 2.735 172 V HA 0.465 4.580 4.120 -0.009 0.000 0.310 172 V C -0.460 175.364 176.094 -0.450 0.000 1.061 172 V CA -0.902 61.112 62.300 -0.477 0.000 0.913 172 V CB 2.130 33.430 31.823 -0.871 0.000 1.005 172 V HN 0.425 nan 8.190 nan 0.000 0.428 173 L N 5.132 126.229 121.223 -0.210 0.000 2.376 173 L HA 0.764 5.099 4.340 -0.009 0.000 0.275 173 L C -0.840 176.017 176.870 -0.020 0.000 0.987 173 L CA -0.092 54.684 54.840 -0.107 0.000 0.828 173 L CB 1.836 43.863 42.059 -0.053 0.000 1.249 173 L HN 0.468 nan 8.230 nan 0.000 0.409 174 V N 4.038 123.976 119.914 0.039 0.000 2.448 174 V HA 0.714 4.829 4.120 -0.009 0.000 0.295 174 V C -0.181 175.994 176.094 0.135 0.000 1.025 174 V CA -0.314 62.078 62.300 0.152 0.000 0.859 174 V CB 1.887 33.877 31.823 0.280 0.000 0.988 174 V HN 0.858 nan 8.190 nan 0.000 0.431 175 T N 5.084 119.674 114.554 0.060 0.000 2.893 175 T HA 0.611 4.956 4.350 -0.009 0.000 0.293 175 T C -1.249 173.340 174.700 -0.184 0.000 1.027 175 T CA -0.342 61.708 62.100 -0.083 0.000 0.988 175 T CB 1.746 70.561 68.868 -0.087 0.000 1.043 175 T HN 0.433 nan 8.240 nan 0.000 0.461 176 F N 3.351 122.893 119.950 -0.681 0.000 2.493 176 F HA 0.585 5.107 4.527 -0.009 0.000 0.329 176 F C -0.626 174.931 175.800 -0.406 0.000 1.126 176 F CA -1.065 56.547 58.000 -0.646 0.000 0.937 176 F CB 1.277 39.578 39.000 -1.166 0.000 1.146 176 F HN 0.401 nan 8.300 nan 0.000 0.442 177 N N 8.184 126.272 118.700 -1.019 0.000 2.476 177 N HA 0.331 5.066 4.740 -0.009 0.000 0.257 177 N C -2.118 172.773 175.510 -1.033 0.000 0.970 177 N CA -2.348 50.250 53.050 -0.753 0.000 0.938 177 N CB 2.258 40.484 38.487 -0.434 0.000 1.144 177 N HN 0.354 nan 8.380 nan 0.000 0.500 178 P HA -0.076 nan 4.420 nan 0.000 0.220 178 P C 1.196 178.343 177.300 -0.256 0.000 1.148 178 P CA 1.045 63.899 63.100 -0.410 0.000 0.803 178 P CB 0.336 31.982 31.700 -0.090 0.000 0.782 179 S N 0.416 115.973 115.700 -0.239 0.000 2.368 179 S HA -0.099 4.366 4.470 -0.009 0.000 0.224 179 S C 1.979 176.483 174.600 -0.160 0.000 1.029 179 S CA 2.373 60.478 58.200 -0.159 0.000 0.988 179 S CB -1.474 61.645 63.200 -0.135 0.000 0.838 179 S HN 0.361 nan 8.310 nan 0.000 0.462 180 T N -3.118 111.307 114.554 -0.215 0.000 3.022 180 T HA 0.317 4.662 4.350 -0.009 0.000 0.250 180 T C 0.767 175.354 174.700 -0.187 0.000 1.060 180 T CA 0.393 62.387 62.100 -0.177 0.000 1.013 180 T CB 0.021 68.789 68.868 -0.167 0.000 0.982 180 T HN 0.497 nan 8.240 nan 0.000 0.508 181 R N 0.361 120.684 120.500 -0.295 0.000 3.878 181 R HA -0.144 4.191 4.340 -0.009 0.000 0.330 181 R C -0.582 175.670 176.300 -0.080 0.000 1.186 181 R CA 0.646 56.632 56.100 -0.191 0.000 0.885 181 R CB -2.496 27.805 30.300 0.001 0.000 1.377 181 R HN 0.546 nan 8.270 nan 0.000 0.523 182 N N 1.052 119.618 118.700 -0.225 0.000 2.434 182 N HA 0.305 5.040 4.740 -0.009 0.000 0.272 182 N C -0.940 174.579 175.510 0.015 0.000 1.040 182 N CA -0.518 52.487 53.050 -0.074 0.000 0.956 182 N CB 0.912 39.339 38.487 -0.101 0.000 1.108 182 N HN 0.170 nan 8.380 nan 0.000 0.481 183 L N 3.104 124.454 121.223 0.212 0.000 2.262 183 L HA 0.484 4.819 4.340 -0.009 0.000 0.288 183 L C -0.806 176.164 176.870 0.168 0.000 1.035 183 L CA -0.383 54.627 54.840 0.282 0.000 0.820 183 L CB 0.627 42.906 42.059 0.366 0.000 1.204 183 L HN 0.582 nan 8.230 nan 0.000 0.424 184 D N 3.281 123.741 120.400 0.100 0.000 2.192 184 D HA 0.599 5.234 4.640 -0.009 0.000 0.246 184 D C -1.327 175.032 176.300 0.098 0.000 1.042 184 D CA -0.212 53.835 54.000 0.078 0.000 0.847 184 D CB 1.822 42.635 40.800 0.023 0.000 1.186 184 D HN 0.314 nan 8.370 nan 0.000 0.461 185 V N 3.718 123.691 119.914 0.098 0.000 2.531 185 V HA 0.497 4.611 4.120 -0.009 0.000 0.301 185 V C -0.544 175.600 176.094 0.084 0.000 1.034 185 V CA -0.792 61.571 62.300 0.105 0.000 0.865 185 V CB 1.775 33.663 31.823 0.108 0.000 0.995 185 V HN 0.442 nan 8.190 nan 0.000 0.424 186 V N 3.764 123.719 119.914 0.068 0.000 2.483 186 V HA 0.873 4.988 4.120 -0.009 0.000 0.297 186 V C 0.056 176.186 176.094 0.059 0.000 1.027 186 V CA -0.421 61.917 62.300 0.063 0.000 0.855 186 V CB 1.773 33.614 31.823 0.029 0.000 0.995 186 V HN 1.011 nan 8.190 nan 0.000 0.424 187 A N 3.523 126.414 122.820 0.118 0.000 2.371 187 A HA 0.978 5.293 4.320 -0.009 0.000 0.311 187 A C -0.147 177.520 177.584 0.139 0.000 1.068 187 A CA -0.404 51.691 52.037 0.098 0.000 0.744 187 A CB 1.849 20.943 19.000 0.157 0.000 1.239 187 A HN 0.987 nan 8.150 nan 0.000 0.435 188 T N -0.695 113.863 114.554 0.006 0.000 2.933 188 T HA 0.686 5.031 4.350 -0.009 0.000 0.305 188 T C -0.827 173.841 174.700 -0.053 0.000 1.092 188 T CA -0.450 61.668 62.100 0.030 0.000 1.008 188 T CB 0.727 69.614 68.868 0.032 0.000 1.102 188 T HN 0.427 nan 8.240 nan 0.000 0.469 189 Y N 1.051 121.449 120.300 0.163 0.000 2.374 189 Y HA 0.378 4.923 4.550 -0.008 0.000 0.322 189 Y C 2.385 178.319 175.900 0.057 0.000 1.275 189 Y CA -0.116 58.048 58.100 0.108 0.000 1.307 189 Y CB 1.478 40.020 38.460 0.135 0.000 1.282 189 Y HN 0.931 nan 8.280 nan 0.000 0.509 190 S N -0.791 115.046 115.700 0.228 0.000 2.419 190 S HA -0.231 4.234 4.470 -0.009 0.000 0.235 190 S C 1.040 175.697 174.600 0.096 0.000 1.019 190 S CA 1.634 59.906 58.200 0.121 0.000 0.982 190 S CB -0.518 62.736 63.200 0.091 0.000 0.789 190 S HN 0.835 nan 8.310 nan 0.000 0.490 191 D N 0.350 120.817 120.400 0.111 0.000 2.349 191 D HA 0.267 4.902 4.640 -0.009 0.000 0.224 191 D C 1.421 177.759 176.300 0.064 0.000 1.029 191 D CA 0.641 54.682 54.000 0.068 0.000 0.879 191 D CB -0.686 40.142 40.800 0.046 0.000 0.906 191 D HN 0.630 nan 8.370 nan 0.000 0.528 192 G N -0.724 108.126 108.800 0.084 0.000 2.194 192 G HA2 -0.256 3.699 3.960 -0.009 0.000 0.236 192 G HA3 -0.256 3.699 3.960 -0.009 0.000 0.236 192 G C 0.396 175.323 174.900 0.045 0.000 0.987 192 G CA 0.120 45.252 45.100 0.053 0.000 0.635 192 G HN 0.425 nan 8.290 nan 0.000 0.520 193 T N 1.440 116.048 114.554 0.090 0.000 2.829 193 T HA 0.418 4.763 4.350 -0.009 0.000 0.293 193 T C 0.452 175.128 174.700 -0.040 0.000 0.970 193 T CA 0.647 62.765 62.100 0.031 0.000 1.168 193 T CB 1.133 70.096 68.868 0.157 0.000 0.911 193 T HN 0.616 nan 8.240 nan 0.000 0.535 194 R N 2.266 122.626 120.500 -0.233 0.000 2.740 194 R HA 0.531 4.866 4.340 -0.009 0.000 0.282 194 R C -1.673 174.377 176.300 -0.416 0.000 0.969 194 R CA -0.761 55.222 56.100 -0.195 0.000 0.918 194 R CB 1.097 31.357 30.300 -0.067 0.000 1.175 194 R HN 0.592 nan 8.270 nan 0.000 0.464 195 Y N 1.010 121.373 120.300 0.106 0.000 2.442 195 Y HA 0.398 4.943 4.550 -0.009 0.000 0.344 195 Y C -0.547 175.396 175.900 0.071 0.000 0.976 195 Y CA -0.835 57.335 58.100 0.117 0.000 1.040 195 Y CB 2.435 41.003 38.460 0.179 0.000 1.228 195 Y HN 0.476 nan 8.280 nan 0.000 0.451 196 E N 1.840 122.155 120.200 0.192 0.000 2.293 196 E HA 0.740 5.085 4.350 -0.009 0.000 0.270 196 E C -1.660 175.010 176.600 0.115 0.000 0.879 196 E CA -1.134 55.340 56.400 0.124 0.000 0.756 196 E CB 3.471 33.218 29.700 0.077 0.000 1.208 196 E HN 0.346 nan 8.360 nan 0.000 0.428 197 V N 1.494 121.466 119.914 0.097 0.000 2.969 197 V HA 0.665 4.780 4.120 -0.009 0.000 0.304 197 V C -1.664 174.491 176.094 0.103 0.000 1.192 197 V CA -0.252 62.105 62.300 0.096 0.000 0.962 197 V CB 2.160 34.032 31.823 0.083 0.000 1.045 197 V HN 0.871 nan 8.190 nan 0.000 0.428 198 S N 5.241 121.013 115.700 0.121 0.000 2.607 198 S HA 0.876 5.341 4.470 -0.009 0.000 0.273 198 S C -1.412 173.320 174.600 0.221 0.000 1.148 198 S CA -0.691 57.594 58.200 0.142 0.000 0.833 198 S CB 2.064 65.316 63.200 0.086 0.000 1.130 198 S HN 1.552 nan 8.310 nan 0.000 0.470 199 Y N 0.094 120.433 120.300 0.066 0.000 2.519 199 Y HA 0.510 5.054 4.550 -0.009 0.000 0.336 199 Y C -1.156 174.792 175.900 0.079 0.000 1.089 199 Y CA -0.493 57.646 58.100 0.065 0.000 1.025 199 Y CB 1.626 40.127 38.460 0.069 0.000 1.318 199 Y HN 0.977 nan 8.280 nan 0.000 0.452 200 E N 4.490 124.351 120.200 -0.566 0.000 2.200 200 E HA 0.559 4.904 4.350 -0.009 0.000 0.283 200 E C -1.906 174.496 176.600 -0.331 0.000 1.015 200 E CA -0.529 55.674 56.400 -0.329 0.000 0.819 200 E CB 1.478 31.000 29.700 -0.297 0.000 1.081 200 E HN 0.522 nan 8.360 nan 0.000 0.397 201 V N 4.299 124.245 119.914 0.052 0.000 2.851 201 V HA 0.201 4.316 4.120 -0.009 0.000 0.307 201 V C -1.668 174.523 176.094 0.161 0.000 1.129 201 V CA -0.865 61.522 62.300 0.144 0.000 0.932 201 V CB 2.174 34.171 31.823 0.291 0.000 1.024 201 V HN 0.774 nan 8.190 nan 0.000 0.426 202 D N 4.520 124.960 120.400 0.066 0.000 2.411 202 D HA 0.219 4.854 4.640 -0.009 0.000 0.225 202 D C 1.206 177.461 176.300 -0.074 0.000 1.156 202 D CA 0.364 54.375 54.000 0.018 0.000 0.874 202 D CB 1.606 42.381 40.800 -0.041 0.000 1.034 202 D HN 0.596 nan 8.370 nan 0.000 0.502 203 V N 3.051 122.888 119.914 -0.128 0.000 2.568 203 V HA -0.216 3.899 4.120 -0.009 0.000 0.253 203 V C 2.012 177.914 176.094 -0.319 0.000 1.072 203 V CA 1.183 63.353 62.300 -0.216 0.000 1.084 203 V CB -0.645 30.992 31.823 -0.311 0.000 0.676 203 V HN 0.390 nan 8.190 nan 0.000 0.469 204 R N 1.836 121.992 120.500 -0.573 0.000 2.152 204 R HA -0.067 4.268 4.340 -0.009 0.000 0.232 204 R C 2.403 178.330 176.300 -0.621 0.000 1.117 204 R CA 1.591 56.985 56.100 -1.176 0.000 0.981 204 R CB -0.466 29.067 30.300 -1.277 0.000 0.870 204 R HN 0.817 nan 8.270 nan 0.000 0.451 205 S N -1.074 114.445 115.700 -0.302 0.000 2.575 205 S HA 0.094 4.559 4.470 -0.009 0.000 0.215 205 S C 1.554 176.127 174.600 -0.045 0.000 0.966 205 S CA -0.144 57.975 58.200 -0.136 0.000 0.911 205 S CB 0.652 63.797 63.200 -0.091 0.000 0.780 205 S HN 0.009 nan 8.310 nan 0.000 0.514 206 V N 0.462 120.352 119.914 -0.040 0.000 3.013 206 V HA 0.443 4.558 4.120 -0.009 0.000 0.238 206 V C 0.439 176.571 176.094 0.062 0.000 1.161 206 V CA 0.411 62.720 62.300 0.016 0.000 1.170 206 V CB -0.001 31.828 31.823 0.010 0.000 0.917 206 V HN 0.384 nan 8.190 nan 0.000 0.478 207 L N 1.419 122.704 121.223 0.103 0.000 2.323 207 L HA 0.525 4.860 4.340 -0.009 0.000 0.265 207 L C -2.453 174.669 176.870 0.420 0.000 1.012 207 L CA -1.923 53.033 54.840 0.194 0.000 0.820 207 L CB 2.300 44.452 42.059 0.154 0.000 1.334 207 L HN 0.013 nan 8.230 nan 0.000 0.427 208 P HA 0.099 nan 4.420 nan 0.000 0.275 208 P C -0.217 177.163 177.300 0.134 0.000 1.266 208 P CA -0.264 63.000 63.100 0.272 0.000 0.793 208 P CB 0.860 32.643 31.700 0.139 0.000 1.074 209 E N -0.570 119.391 120.200 -0.398 0.000 2.110 209 E HA -0.136 4.209 4.350 -0.009 0.000 0.193 209 E C -0.070 176.309 176.600 -0.369 0.000 0.988 209 E CA 1.425 57.297 56.400 -0.881 0.000 0.804 209 E CB -0.105 29.105 29.700 -0.816 0.000 0.745 209 E HN 0.468 nan 8.360 nan 0.000 0.458 210 W N 0.678 121.913 121.300 -0.108 0.000 2.529 210 W HA 0.388 5.045 4.660 -0.005 0.000 0.321 210 W C -0.229 176.273 176.519 -0.028 0.000 1.047 210 W CA -0.758 56.558 57.345 -0.049 0.000 1.216 210 W CB 1.301 30.687 29.460 -0.124 0.000 1.357 210 W HN -0.242 nan 8.180 nan 0.000 0.489 211 V N 0.147 120.181 119.914 0.201 0.000 3.156 211 V HA 0.710 4.825 4.120 -0.009 0.000 0.310 211 V C -0.753 175.360 176.094 0.032 0.000 1.234 211 V CA -1.827 60.519 62.300 0.076 0.000 1.065 211 V CB 2.215 34.044 31.823 0.010 0.000 1.088 211 V HN 0.562 nan 8.190 nan 0.000 0.451 212 R N 0.058 120.510 120.500 -0.079 0.000 2.750 212 R HA 0.850 5.185 4.340 -0.009 0.000 0.281 212 R C -1.239 174.872 176.300 -0.314 0.000 0.972 212 R CA -0.589 55.433 56.100 -0.130 0.000 0.912 212 R CB 2.351 32.577 30.300 -0.125 0.000 1.187 212 R HN 1.002 nan 8.270 nan 0.000 0.464 213 V N -1.168 118.564 119.914 -0.303 0.000 2.715 213 V HA 1.022 5.137 4.120 -0.009 0.000 0.310 213 V C 0.057 175.897 176.094 -0.422 0.000 1.054 213 V CA -0.342 61.664 62.300 -0.490 0.000 0.928 213 V CB 1.632 33.242 31.823 -0.356 0.000 1.007 213 V HN 0.958 nan 8.190 nan 0.000 0.437 214 G N 1.693 109.943 108.800 -0.917 0.000 2.435 214 G HA2 0.655 4.610 3.960 -0.009 0.000 0.296 214 G HA3 0.655 4.610 3.960 -0.009 0.000 0.296 214 G C -2.072 172.256 174.900 -0.952 0.000 1.240 214 G CA -0.652 44.001 45.100 -0.745 0.000 0.872 214 G HN 0.703 nan 8.290 nan 0.000 0.480 215 F N -0.195 119.602 119.950 -0.255 0.000 2.588 215 F HA 0.844 5.365 4.527 -0.010 0.000 0.314 215 F C 0.383 176.212 175.800 0.048 0.000 1.069 215 F CA -0.746 57.190 58.000 -0.106 0.000 0.931 215 F CB 2.658 41.429 39.000 -0.381 0.000 1.260 215 F HN 0.547 nan 8.300 nan 0.000 0.465 216 S N 0.925 116.672 115.700 0.078 0.000 2.564 216 S HA 0.949 5.414 4.470 -0.009 0.000 0.274 216 S C -1.502 172.995 174.600 -0.172 0.000 1.124 216 S CA -0.248 57.869 58.200 -0.139 0.000 0.869 216 S CB 1.593 64.512 63.200 -0.469 0.000 1.105 216 S HN 1.136 nan 8.310 nan 0.000 0.472 217 A N 1.538 124.223 122.820 -0.225 0.000 2.612 217 A HA 0.987 5.301 4.320 -0.009 0.000 0.293 217 A C -0.985 176.387 177.584 -0.353 0.000 1.075 217 A CA -0.159 51.651 52.037 -0.378 0.000 0.680 217 A CB 1.128 19.808 19.000 -0.534 0.000 1.279 217 A HN 1.801 nan 8.150 nan 0.000 0.411 218 A N 0.013 122.588 122.820 -0.408 0.000 2.612 218 A HA 0.886 5.201 4.320 -0.009 0.000 0.293 218 A C -0.732 176.804 177.584 -0.081 0.000 1.075 218 A CA -0.257 51.665 52.037 -0.191 0.000 0.680 218 A CB 1.363 20.302 19.000 -0.103 0.000 1.279 218 A HN 1.531 nan 8.150 nan 0.000 0.411 219 S N -0.375 115.337 115.700 0.020 0.000 2.614 219 S HA 0.661 5.126 4.470 -0.009 0.000 0.288 219 S C 0.578 175.199 174.600 0.034 0.000 1.137 219 S CA -0.012 58.245 58.200 0.094 0.000 0.992 219 S CB 1.695 65.016 63.200 0.201 0.000 1.026 219 S HN 1.410 nan 8.310 nan 0.000 0.486 220 G N 1.358 110.148 108.800 -0.016 0.000 3.380 220 G HA2 0.220 4.175 3.960 -0.009 0.000 0.188 220 G HA3 0.220 4.175 3.960 -0.009 0.000 0.188 220 G C 0.589 175.479 174.900 -0.017 0.000 1.892 220 G CA -0.106 44.973 45.100 -0.036 0.000 0.912 220 G HN 0.659 nan 8.290 nan 0.000 0.609 221 E N -0.001 120.159 120.200 -0.066 0.000 2.216 221 E HA 0.013 4.358 4.350 -0.009 0.000 0.192 221 E C 0.520 177.152 176.600 0.055 0.000 0.988 221 E CA 0.443 56.839 56.400 -0.007 0.000 0.834 221 E CB 0.166 29.844 29.700 -0.037 0.000 0.772 221 E HN 0.224 nan 8.360 nan 0.000 0.479 222 Q N 0.089 119.815 119.800 -0.123 0.000 2.214 222 Q HA 0.327 4.662 4.340 -0.009 0.000 0.251 222 Q C -0.631 175.342 176.000 -0.045 0.000 0.936 222 Q CA -0.383 55.298 55.803 -0.202 0.000 0.894 222 Q CB 1.209 29.696 28.738 -0.418 0.000 1.252 222 Q HN 0.096 nan 8.270 nan 0.000 0.448 223 Y N -1.990 118.286 120.300 -0.040 0.000 2.655 223 Y HA 0.671 5.215 4.550 -0.009 0.000 0.336 223 Y C -0.764 175.143 175.900 0.010 0.000 1.154 223 Y CA -1.227 56.877 58.100 0.007 0.000 1.055 223 Y CB 1.445 39.909 38.460 0.007 0.000 1.295 223 Y HN 0.605 nan 8.280 nan 0.000 0.465 224 Q N -0.782 119.117 119.800 0.164 0.000 2.721 224 Q HA 0.456 4.791 4.340 -0.009 0.000 0.282 224 Q C -1.625 174.332 176.000 -0.071 0.000 0.932 224 Q CA -0.953 54.852 55.803 0.004 0.000 0.816 224 Q CB 1.685 30.354 28.738 -0.114 0.000 1.506 224 Q HN 0.914 nan 8.270 nan 0.000 0.399 225 T N -0.964 113.550 114.554 -0.066 0.000 2.899 225 T HA 0.461 4.805 4.350 -0.009 0.000 0.295 225 T C -0.588 173.987 174.700 -0.209 0.000 1.033 225 T CA -0.208 61.875 62.100 -0.029 0.000 1.084 225 T CB 0.360 69.246 68.868 0.030 0.000 0.979 225 T HN 0.615 nan 8.240 nan 0.000 0.532 226 H N 0.322 119.438 119.070 0.076 0.000 2.791 226 H HA 0.399 4.950 4.556 -0.009 0.000 0.272 226 H C -0.438 174.910 175.328 0.033 0.000 1.188 226 H CA -0.547 55.541 56.048 0.067 0.000 1.436 226 H CB 0.669 30.436 29.762 0.008 0.000 1.467 226 H HN 0.655 nan 8.280 nan 0.000 0.500 227 T N 3.708 118.352 114.554 0.150 0.000 2.738 227 T HA 0.180 4.524 4.350 -0.009 0.000 0.298 227 T C -0.034 174.728 174.700 0.103 0.000 0.962 227 T CA -0.631 61.528 62.100 0.099 0.000 0.972 227 T CB 0.530 69.459 68.868 0.102 0.000 0.928 227 T HN 0.209 nan 8.240 nan 0.000 0.474 228 L N 4.048 125.246 121.223 -0.041 0.000 2.278 228 L HA 0.367 4.702 4.340 -0.009 0.000 0.287 228 L C 0.946 177.855 176.870 0.064 0.000 1.072 228 L CA 0.295 55.066 54.840 -0.115 0.000 0.819 228 L CB 0.418 42.167 42.059 -0.518 0.000 1.176 228 L HN 0.617 nan 8.230 nan 0.000 0.435 229 E N 1.863 122.192 120.200 0.215 0.000 2.216 229 E HA 0.129 4.474 4.350 -0.009 0.000 0.192 229 E C -0.142 176.706 176.600 0.413 0.000 0.973 229 E CA 0.624 57.203 56.400 0.298 0.000 0.851 229 E CB 0.340 30.159 29.700 0.199 0.000 0.804 229 E HN 0.734 nan 8.360 nan 0.000 0.477 230 S N -0.818 115.143 115.700 0.434 0.000 2.565 230 S HA 0.547 5.012 4.470 -0.009 0.000 0.269 230 S C -2.066 172.879 174.600 0.575 0.000 1.153 230 S CA -1.070 57.358 58.200 0.379 0.000 0.835 230 S CB 1.754 65.096 63.200 0.236 0.000 1.122 230 S HN 0.215 nan 8.310 nan 0.000 0.462 231 W N 1.215 122.707 121.300 0.320 0.000 3.827 231 W HA 0.682 5.338 4.660 -0.006 0.000 0.307 231 W C -1.958 174.832 176.519 0.452 0.000 1.204 231 W CA -0.291 57.336 57.345 0.470 0.000 1.250 231 W CB 1.287 31.108 29.460 0.603 0.000 1.281 231 W HN 0.852 nan 8.180 nan 0.000 0.494 232 S N 5.217 121.122 115.700 0.341 0.000 2.526 232 S HA 0.818 5.283 4.470 -0.009 0.000 0.293 232 S C -1.802 172.665 174.600 -0.221 0.000 1.092 232 S CA -0.511 57.649 58.200 -0.066 0.000 0.980 232 S CB 1.947 65.146 63.200 -0.002 0.000 1.048 232 S HN 0.348 nan 8.310 nan 0.000 0.483 233 F N 1.440 120.874 119.950 -0.860 0.000 2.591 233 F HA 0.682 5.203 4.527 -0.010 0.000 0.309 233 F C -0.580 174.817 175.800 -0.672 0.000 1.098 233 F CA -0.052 57.470 58.000 -0.796 0.000 0.937 233 F CB 2.122 40.349 39.000 -1.289 0.000 1.250 233 F HN 0.520 nan 8.300 nan 0.000 0.447 234 T N 3.243 117.197 114.554 -1.000 0.000 2.993 234 T HA 0.679 5.024 4.350 -0.009 0.000 0.312 234 T C -1.705 172.626 174.700 -0.615 0.000 1.115 234 T CA -0.297 61.455 62.100 -0.580 0.000 1.027 234 T CB 1.066 69.745 68.868 -0.315 0.000 1.116 234 T HN 0.965 nan 8.240 nan 0.000 0.464 235 S N 2.443 118.009 115.700 -0.224 0.000 2.540 235 S HA 0.830 5.295 4.470 -0.009 0.000 0.275 235 S C -1.082 173.542 174.600 0.040 0.000 1.123 235 S CA -0.713 57.475 58.200 -0.019 0.000 0.907 235 S CB 2.054 65.380 63.200 0.209 0.000 1.081 235 S HN 0.723 nan 8.310 nan 0.000 0.476 236 T N 2.919 117.503 114.554 0.050 0.000 2.991 236 T HA 0.399 4.744 4.350 -0.009 0.000 0.303 236 T C -0.534 174.186 174.700 0.035 0.000 1.015 236 T CA -0.608 61.511 62.100 0.032 0.000 1.007 236 T CB 0.926 69.795 68.868 0.002 0.000 1.034 236 T HN 0.678 nan 8.240 nan 0.000 0.446 237 L N 3.893 125.124 121.223 0.013 0.000 2.410 237 L HA 0.446 4.781 4.340 -0.009 0.000 0.273 237 L C -0.448 176.419 176.870 -0.005 0.000 1.144 237 L CA -0.166 54.666 54.840 -0.013 0.000 0.863 237 L CB 0.275 42.288 42.059 -0.078 0.000 1.140 237 L HN 0.414 nan 8.230 nan 0.000 0.463 238 L N 2.673 123.898 121.223 0.003 0.000 2.354 238 L HA 0.426 4.761 4.340 -0.009 0.000 0.264 238 L C 0.884 177.752 176.870 -0.002 0.000 1.008 238 L CA -0.698 54.139 54.840 -0.005 0.000 0.819 238 L CB 1.325 43.374 42.059 -0.016 0.000 1.339 238 L HN 0.684 nan 8.230 nan 0.000 0.420 239 Y N 0.300 120.596 120.300 -0.007 0.000 2.176 239 Y HA 0.006 4.551 4.550 -0.009 0.000 0.291 239 Y C 1.590 177.486 175.900 -0.008 0.000 1.122 239 Y CA 0.836 58.935 58.100 -0.003 0.000 1.128 239 Y CB -0.827 37.632 38.460 -0.003 0.000 1.005 239 Y HN 0.821 nan 8.280 nan 0.000 0.509 240 T N 0.000 114.542 114.554 -0.020 0.000 3.816 240 T HA 0.000 4.345 4.350 -0.009 0.000 0.228 240 T CA 0.000 62.082 62.100 -0.030 0.000 1.349 240 T CB 0.000 68.841 68.868 -0.044 0.000 0.612 240 T HN 0.000 nan 8.240 nan 0.000 0.658