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 1zp3_1_B DATA FIRST_RESID 3 DATA SEQUENCE FFHASQRDAL NQSLAEVQGQ INVSFEFFPP RTSEMEQTLW NSIDRLSSLK DATA SEQUENCE PKFVSVTYGA NSGERDRTHS IIKGIKDRTG LEAAPHLTCI DATPDELRTI DATA SEQUENCE ARDYWNNGIR HIVALRGDLP PGXXKPEMYA SDLVTLLKEV ADFDISVAAY DATA SEQUENCE PEVHPEAKSA QADLLNLKRK VDAGANRAIT QFFFDVESYL RFRDRCVSAG DATA SEQUENCE IDVEIIPGIL PVSNFKQAKK FADMTNVRIP AWMAQMFDGL DDDAETRKLV DATA SEQUENCE GANIAMDMVK ILSREGVKDF HFYTLNRAEM SYAICHTLGV RP 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.787 175.800 -0.022 0.000 0.967 3 F CA 0.000 57.996 58.000 -0.006 0.000 1.383 3 F CB 0.000 39.011 39.000 0.018 0.000 1.145 4 F N 0.877 120.841 119.950 0.022 0.000 2.027 4 F HA -0.270 4.247 4.527 -0.015 0.000 0.297 4 F C 2.353 178.144 175.800 -0.015 0.000 1.129 4 F CA 2.907 60.872 58.000 -0.058 0.000 1.195 4 F CB -0.936 37.943 39.000 -0.201 0.000 0.960 4 F HN 0.683 nan 8.300 nan 0.000 0.485 5 H N -0.178 118.938 119.070 0.077 0.000 2.357 5 H HA -0.150 4.419 4.556 0.022 0.000 0.296 5 H C 2.618 177.976 175.328 0.049 0.000 1.108 5 H CA 1.659 57.739 56.048 0.053 0.000 1.273 5 H CB -1.134 28.656 29.762 0.046 0.000 1.367 5 H HN 0.550 nan 8.280 nan 0.000 0.498 6 A N 0.405 123.340 122.820 0.193 0.000 1.873 6 A HA -0.136 4.174 4.320 -0.015 0.000 0.215 6 A C 2.783 180.418 177.584 0.085 0.000 1.186 6 A CA 1.739 53.841 52.037 0.109 0.000 0.616 6 A CB -0.625 18.423 19.000 0.079 0.000 0.823 6 A HN 0.353 nan 8.150 nan 0.000 0.442 7 S N -0.982 114.774 115.700 0.094 0.000 2.368 7 S HA -0.120 4.341 4.470 -0.015 0.000 0.225 7 S C 2.607 177.238 174.600 0.052 0.000 1.030 7 S CA 1.825 60.064 58.200 0.065 0.000 0.999 7 S CB -0.634 62.602 63.200 0.059 0.000 0.844 7 S HN 0.859 nan 8.310 nan 0.000 0.459 8 Q N 1.821 121.654 119.800 0.055 0.000 2.061 8 Q HA -0.137 4.193 4.340 -0.015 0.000 0.204 8 Q C 2.080 178.112 176.000 0.053 0.000 0.984 8 Q CA 1.987 57.821 55.803 0.051 0.000 0.846 8 Q CB -0.932 27.843 28.738 0.061 0.000 0.902 8 Q HN 0.567 nan 8.270 nan 0.000 0.421 9 R N 0.105 120.641 120.500 0.060 0.000 2.080 9 R HA -0.170 4.161 4.340 -0.015 0.000 0.236 9 R C 1.715 178.035 176.300 0.034 0.000 1.137 9 R CA 1.982 58.108 56.100 0.044 0.000 0.943 9 R CB -0.517 29.806 30.300 0.038 0.000 0.846 9 R HN 0.576 nan 8.270 nan 0.000 0.431 10 D N 0.287 120.707 120.400 0.033 0.000 2.123 10 D HA -0.149 4.482 4.640 -0.015 0.000 0.196 10 D C 1.749 178.064 176.300 0.026 0.000 0.992 10 D CA 1.627 55.642 54.000 0.026 0.000 0.833 10 D CB -0.326 40.489 40.800 0.026 0.000 0.954 10 D HN 0.399 nan 8.370 nan 0.000 0.455 11 A N 0.663 123.501 122.820 0.030 0.000 1.877 11 A HA -0.112 4.198 4.320 -0.015 0.000 0.216 11 A C 2.423 180.025 177.584 0.030 0.000 1.186 11 A CA 0.871 52.925 52.037 0.029 0.000 0.620 11 A CB -0.841 18.177 19.000 0.030 0.000 0.822 11 A HN 0.198 nan 8.150 nan 0.000 0.443 12 L N -0.382 120.862 121.223 0.034 0.000 2.042 12 L HA -0.244 4.087 4.340 -0.015 0.000 0.210 12 L C 2.380 179.268 176.870 0.031 0.000 1.076 12 L CA 1.574 56.436 54.840 0.037 0.000 0.749 12 L CB -0.622 41.463 42.059 0.042 0.000 0.893 12 L HN 0.392 nan 8.230 nan 0.000 0.432 13 N N -0.522 118.194 118.700 0.025 0.000 2.120 13 N HA -0.224 4.506 4.740 -0.015 0.000 0.188 13 N C 1.778 177.296 175.510 0.015 0.000 1.024 13 N CA 0.965 54.026 53.050 0.019 0.000 0.852 13 N CB -0.287 38.210 38.487 0.016 0.000 1.003 13 N HN 0.214 nan 8.380 nan 0.000 0.424 14 Q N 0.778 120.588 119.800 0.017 0.000 2.084 14 Q HA 0.057 4.388 4.340 -0.015 0.000 0.202 14 Q C 1.840 177.848 176.000 0.014 0.000 0.978 14 Q CA 1.530 57.341 55.803 0.014 0.000 0.844 14 Q CB -0.489 28.258 28.738 0.015 0.000 0.898 14 Q HN 0.229 nan 8.270 nan 0.000 0.426 15 S N 0.275 115.987 115.700 0.021 0.000 2.370 15 S HA -0.156 4.304 4.470 -0.015 0.000 0.226 15 S C 1.676 176.290 174.600 0.023 0.000 1.033 15 S CA 1.231 59.446 58.200 0.024 0.000 1.011 15 S CB -0.533 62.687 63.200 0.033 0.000 0.852 15 S HN 0.442 nan 8.310 nan 0.000 0.457 16 L N 1.976 123.211 121.223 0.020 0.000 2.046 16 L HA -0.005 4.326 4.340 -0.015 0.000 0.208 16 L C 2.345 179.211 176.870 -0.006 0.000 1.077 16 L CA 1.900 56.747 54.840 0.011 0.000 0.747 16 L CB -1.059 41.004 42.059 0.007 0.000 0.896 16 L HN 0.250 nan 8.230 nan 0.000 0.432 17 A N -0.924 121.891 122.820 -0.008 0.000 1.978 17 A HA -0.208 4.103 4.320 -0.015 0.000 0.220 17 A C 2.071 179.646 177.584 -0.015 0.000 1.170 17 A CA 1.800 53.826 52.037 -0.019 0.000 0.636 17 A CB -0.587 18.406 19.000 -0.011 0.000 0.810 17 A HN 0.658 nan 8.150 nan 0.000 0.448 18 E N -0.168 120.031 120.200 -0.002 0.000 2.502 18 E HA 0.003 4.344 4.350 -0.015 0.000 0.194 18 E C 1.531 178.134 176.600 0.006 0.000 1.062 18 E CA 0.695 57.097 56.400 0.002 0.000 0.867 18 E CB 0.029 29.734 29.700 0.009 0.000 0.888 18 E HN 0.639 nan 8.360 nan 0.000 0.510 19 V N -1.516 118.402 119.914 0.007 0.000 3.541 19 V HA -0.007 4.104 4.120 -0.015 0.000 0.267 19 V C 1.026 177.123 176.094 0.006 0.000 1.213 19 V CA -0.078 62.232 62.300 0.017 0.000 1.149 19 V CB -0.505 31.340 31.823 0.036 0.000 0.822 19 V HN 0.073 nan 8.190 nan 0.000 0.462 20 Q N 1.371 121.161 119.800 -0.016 0.000 2.398 20 Q HA 0.246 4.576 4.340 -0.015 0.000 0.329 20 Q C 1.336 177.328 176.000 -0.013 0.000 1.079 20 Q CA 1.482 57.267 55.803 -0.031 0.000 1.041 20 Q CB -0.062 28.647 28.738 -0.047 0.000 1.084 20 Q HN 1.045 nan 8.270 nan 0.000 0.386 21 G N 3.156 111.950 108.800 -0.011 0.000 2.176 21 G HA2 -0.288 3.663 3.960 -0.015 0.000 0.253 21 G HA3 -0.288 3.663 3.960 -0.015 0.000 0.253 21 G C 0.429 175.338 174.900 0.016 0.000 0.979 21 G CA 0.500 45.601 45.100 0.002 0.000 0.641 21 G HN 0.703 nan 8.290 nan 0.000 0.530 22 Q N -0.783 119.032 119.800 0.024 0.000 2.214 22 Q HA 0.342 4.673 4.340 -0.015 0.000 0.229 22 Q C 0.498 176.533 176.000 0.057 0.000 0.835 22 Q CA -0.148 55.677 55.803 0.037 0.000 0.953 22 Q CB 1.069 29.829 28.738 0.037 0.000 1.131 22 Q HN 0.491 nan 8.270 nan 0.000 0.501 23 I N 1.922 122.533 120.570 0.068 0.000 2.353 23 I HA 0.240 4.400 4.170 -0.015 0.000 0.293 23 I C -0.146 176.027 176.117 0.093 0.000 0.992 23 I CA -0.476 60.894 61.300 0.117 0.000 1.268 23 I CB 0.993 39.084 38.000 0.151 0.000 1.387 23 I HN 0.017 nan 8.210 nan 0.000 0.478 24 N N 5.415 124.174 118.700 0.099 0.000 2.443 24 N HA 0.611 5.342 4.740 -0.015 0.000 0.295 24 N C -0.500 175.041 175.510 0.052 0.000 1.076 24 N CA -0.287 52.796 53.050 0.055 0.000 0.919 24 N CB 2.860 41.373 38.487 0.045 0.000 1.176 24 N HN 0.458 nan 8.380 nan 0.000 0.487 25 V N -1.533 118.349 119.914 -0.052 0.000 3.078 25 V HA 0.891 5.001 4.120 -0.015 0.000 0.311 25 V C -0.307 175.493 176.094 -0.489 0.000 1.138 25 V CA -0.884 61.315 62.300 -0.168 0.000 1.007 25 V CB 1.718 33.456 31.823 -0.143 0.000 1.045 25 V HN 0.742 nan 8.190 nan 0.000 0.432 26 S N 1.431 116.716 115.700 -0.691 0.000 2.569 26 S HA 0.885 5.346 4.470 -0.015 0.000 0.280 26 S C -1.252 172.738 174.600 -1.015 0.000 1.111 26 S CA -0.633 56.986 58.200 -0.968 0.000 0.887 26 S CB 1.721 64.093 63.200 -1.380 0.000 1.095 26 S HN 0.779 nan 8.310 nan 0.000 0.476 27 F N 0.533 120.271 119.950 -0.353 0.000 2.520 27 F HA 0.578 5.096 4.527 -0.016 0.000 0.322 27 F C 0.318 175.727 175.800 -0.651 0.000 1.103 27 F CA -0.643 57.056 58.000 -0.502 0.000 0.926 27 F CB 1.939 40.674 39.000 -0.441 0.000 1.154 27 F HN 0.742 nan 8.300 nan 0.000 0.453 28 E N 3.187 123.029 120.200 -0.596 0.000 2.166 28 E HA 0.565 4.905 4.350 -0.015 0.000 0.275 28 E C -1.673 174.587 176.600 -0.566 0.000 0.941 28 E CA -0.412 55.780 56.400 -0.345 0.000 0.784 28 E CB 1.104 30.786 29.700 -0.029 0.000 1.115 28 E HN 0.469 nan 8.360 nan 0.000 0.399 29 F N 3.112 123.093 119.950 0.052 0.000 2.598 29 F HA 0.543 5.062 4.527 -0.014 0.000 0.327 29 F C -0.383 175.414 175.800 -0.005 0.000 1.057 29 F CA -1.081 56.886 58.000 -0.055 0.000 0.957 29 F CB 1.144 40.034 39.000 -0.184 0.000 1.278 29 F HN 0.386 nan 8.300 nan 0.000 0.484 30 F N -0.820 119.199 119.950 0.116 0.000 2.577 30 F HA 0.827 5.344 4.527 -0.016 0.000 0.318 30 F C -3.237 172.568 175.800 0.008 0.000 1.065 30 F CA -3.709 54.305 58.000 0.023 0.000 0.929 30 F CB 0.701 39.698 39.000 -0.006 0.000 1.237 30 F HN 0.052 nan 8.300 nan 0.000 0.468 31 P HA 0.214 nan 4.420 nan 0.000 0.266 31 P C -2.582 174.802 177.300 0.141 0.000 1.215 31 P CA -0.560 62.604 63.100 0.106 0.000 0.763 31 P CB 0.202 31.988 31.700 0.143 0.000 0.806 32 P HA 0.074 nan 4.420 nan 0.000 0.266 32 P C 0.662 178.025 177.300 0.105 0.000 1.195 32 P CA 0.129 63.232 63.100 0.005 0.000 0.768 32 P CB 0.573 32.226 31.700 -0.079 0.000 0.838 33 R N 0.495 121.080 120.500 0.142 0.000 2.308 33 R HA 0.167 4.497 4.340 -0.015 0.000 0.202 33 R C 0.744 177.090 176.300 0.077 0.000 0.898 33 R CA 0.547 56.713 56.100 0.109 0.000 1.046 33 R CB -0.247 30.119 30.300 0.111 0.000 1.026 33 R HN 0.585 nan 8.270 nan 0.000 0.512 34 T N -5.263 109.333 114.554 0.072 0.000 2.841 34 T HA 0.507 4.848 4.350 -0.015 0.000 0.296 34 T C 1.193 175.923 174.700 0.050 0.000 1.166 34 T CA -0.079 62.054 62.100 0.055 0.000 1.007 34 T CB 1.573 70.470 68.868 0.049 0.000 1.253 34 T HN -0.028 nan 8.240 nan 0.000 0.511 35 S N 0.658 116.385 115.700 0.045 0.000 2.370 35 S HA -0.140 4.321 4.470 -0.015 0.000 0.226 35 S C 1.810 176.435 174.600 0.042 0.000 1.033 35 S CA 1.840 60.068 58.200 0.047 0.000 1.011 35 S CB -0.833 62.389 63.200 0.037 0.000 0.852 35 S HN 0.860 nan 8.310 nan 0.000 0.457 36 E N 0.435 120.655 120.200 0.033 0.000 2.051 36 E HA -0.198 4.143 4.350 -0.015 0.000 0.192 36 E C 1.939 178.548 176.600 0.015 0.000 0.991 36 E CA 1.498 57.913 56.400 0.024 0.000 0.799 36 E CB -0.672 29.042 29.700 0.023 0.000 0.748 36 E HN 0.631 nan 8.360 nan 0.000 0.449 37 M N 1.576 121.185 119.600 0.016 0.000 2.229 37 M HA -0.087 4.384 4.480 -0.015 0.000 0.264 37 M C 2.027 178.282 176.300 -0.076 0.000 1.063 37 M CA 1.612 56.899 55.300 -0.021 0.000 1.114 37 M CB -0.192 32.419 32.600 0.020 0.000 1.387 37 M HN 0.050 nan 8.290 nan 0.000 0.420 38 E N -0.268 119.922 120.200 -0.016 0.000 2.058 38 E HA -0.272 4.069 4.350 -0.015 0.000 0.194 38 E C 2.038 178.683 176.600 0.076 0.000 0.997 38 E CA 1.844 58.255 56.400 0.019 0.000 0.801 38 E CB -0.304 29.477 29.700 0.137 0.000 0.746 38 E HN 0.622 nan 8.360 nan 0.000 0.450 39 Q N -0.249 119.603 119.800 0.087 0.000 2.084 39 Q HA -0.102 4.229 4.340 -0.015 0.000 0.202 39 Q C 2.083 178.099 176.000 0.026 0.000 0.978 39 Q CA 2.479 58.343 55.803 0.101 0.000 0.844 39 Q CB -0.763 28.009 28.738 0.057 0.000 0.898 39 Q HN 0.328 nan 8.270 nan 0.000 0.426 40 T N 1.130 115.662 114.554 -0.037 0.000 2.684 40 T HA -0.169 4.172 4.350 -0.015 0.000 0.267 40 T C 1.621 176.224 174.700 -0.161 0.000 1.036 40 T CA 1.367 63.420 62.100 -0.078 0.000 1.148 40 T CB -0.477 68.348 68.868 -0.072 0.000 0.863 40 T HN 0.309 nan 8.240 nan 0.000 0.436 41 L N -0.252 120.795 121.223 -0.293 0.000 2.046 41 L HA -0.009 4.322 4.340 -0.015 0.000 0.208 41 L C 2.023 178.533 176.870 -0.601 0.000 1.077 41 L CA 1.670 56.192 54.840 -0.531 0.000 0.747 41 L CB -0.745 40.842 42.059 -0.787 0.000 0.896 41 L HN 0.401 nan 8.230 nan 0.000 0.432 42 W N -0.342 120.847 121.300 -0.184 0.000 2.402 42 W HA -0.114 4.537 4.660 -0.015 0.000 0.286 42 W C 2.371 178.800 176.519 -0.151 0.000 1.221 42 W CA 0.586 57.827 57.345 -0.174 0.000 1.257 42 W CB -0.469 28.916 29.460 -0.124 0.000 1.120 42 W HN 0.219 nan 8.180 nan 0.000 0.551 43 N N -0.009 118.709 118.700 0.029 0.000 2.142 43 N HA -0.137 4.594 4.740 -0.015 0.000 0.186 43 N C 1.706 177.170 175.510 -0.075 0.000 1.023 43 N CA 1.793 54.833 53.050 -0.017 0.000 0.852 43 N CB -0.905 37.562 38.487 -0.034 0.000 0.998 43 N HN -0.032 nan 8.380 nan 0.000 0.424 44 S N 0.956 116.580 115.700 -0.127 0.000 2.368 44 S HA 0.057 4.518 4.470 -0.015 0.000 0.224 44 S C 2.086 176.589 174.600 -0.162 0.000 1.029 44 S CA 0.482 58.601 58.200 -0.134 0.000 0.988 44 S CB -0.117 63.024 63.200 -0.098 0.000 0.838 44 S HN 0.263 nan 8.310 nan 0.000 0.462 45 I N 1.874 122.281 120.570 -0.271 0.000 2.179 45 I HA -0.218 3.943 4.170 -0.015 0.000 0.242 45 I C 2.008 178.083 176.117 -0.070 0.000 1.088 45 I CA 1.242 62.380 61.300 -0.271 0.000 1.357 45 I CB -0.462 37.337 38.000 -0.335 0.000 1.051 45 I HN 0.194 nan 8.210 nan 0.000 0.409 46 D N 0.382 120.771 120.400 -0.019 0.000 2.117 46 D HA -0.200 4.431 4.640 -0.015 0.000 0.197 46 D C 2.193 178.487 176.300 -0.010 0.000 0.987 46 D CA 1.115 55.120 54.000 0.007 0.000 0.829 46 D CB -0.262 40.546 40.800 0.012 0.000 0.961 46 D HN 0.122 nan 8.370 nan 0.000 0.460 47 R N 0.735 121.205 120.500 -0.051 0.000 2.070 47 R HA -0.003 4.328 4.340 -0.015 0.000 0.233 47 R C 2.309 178.624 176.300 0.025 0.000 1.137 47 R CA 1.019 57.079 56.100 -0.067 0.000 0.945 47 R CB -0.692 29.507 30.300 -0.168 0.000 0.845 47 R HN 0.177 nan 8.270 nan 0.000 0.430 48 L N 0.476 121.663 121.223 -0.060 0.000 2.240 48 L HA -0.016 4.315 4.340 -0.015 0.000 0.211 48 L C 2.268 179.159 176.870 0.034 0.000 1.106 48 L CA 1.138 55.882 54.840 -0.160 0.000 0.793 48 L CB -0.486 41.160 42.059 -0.690 0.000 0.927 48 L HN 0.321 nan 8.230 nan 0.000 0.446 49 S N -0.527 115.215 115.700 0.070 0.000 2.419 49 S HA -0.170 4.291 4.470 -0.015 0.000 0.233 49 S C 2.116 176.790 174.600 0.123 0.000 1.016 49 S CA 1.059 59.335 58.200 0.127 0.000 0.974 49 S CB -0.568 62.689 63.200 0.095 0.000 0.786 49 S HN 0.531 nan 8.310 nan 0.000 0.492 50 S N 1.666 117.434 115.700 0.112 0.000 2.507 50 S HA 0.147 4.607 4.470 -0.015 0.000 0.235 50 S C 1.512 176.182 174.600 0.115 0.000 0.988 50 S CA 0.478 58.746 58.200 0.112 0.000 0.944 50 S CB -0.786 62.491 63.200 0.128 0.000 0.762 50 S HN 0.596 nan 8.310 nan 0.000 0.526 51 L N 0.277 121.580 121.223 0.133 0.000 2.591 51 L HA 0.289 4.620 4.340 -0.015 0.000 0.228 51 L C 1.431 178.372 176.870 0.119 0.000 1.133 51 L CA 0.308 55.211 54.840 0.106 0.000 0.880 51 L CB -1.176 40.953 42.059 0.117 0.000 1.033 51 L HN 0.494 nan 8.230 nan 0.000 0.450 52 K N 0.320 120.799 120.400 0.131 0.000 3.419 52 K HA -0.165 4.146 4.320 -0.015 0.000 0.272 52 K C -2.179 174.485 176.600 0.107 0.000 0.973 52 K CA 0.790 57.144 56.287 0.112 0.000 0.749 52 K CB -3.063 29.483 32.500 0.077 0.000 1.403 52 K HN 0.388 nan 8.250 nan 0.000 0.456 53 P HA 0.150 nan 4.420 nan 0.000 0.272 53 P C 0.613 177.934 177.300 0.034 0.000 1.223 53 P CA -0.123 62.993 63.100 0.028 0.000 0.784 53 P CB 1.221 32.948 31.700 0.044 0.000 0.923 54 K N 1.526 121.917 120.400 -0.015 0.000 2.147 54 K HA -0.089 4.222 4.320 -0.015 0.000 0.205 54 K C 0.522 177.287 176.600 0.275 0.000 1.049 54 K CA 1.308 57.667 56.287 0.119 0.000 0.936 54 K CB -0.188 32.403 32.500 0.152 0.000 0.722 54 K HN 0.620 nan 8.250 nan 0.000 0.446 55 F N -3.060 116.959 119.950 0.115 0.000 2.807 55 F HA 0.414 4.932 4.527 -0.015 0.000 0.316 55 F C -1.473 174.430 175.800 0.171 0.000 1.162 55 F CA -1.555 56.540 58.000 0.159 0.000 0.910 55 F CB 0.917 40.047 39.000 0.216 0.000 1.314 55 F HN -0.254 nan 8.300 nan 0.000 0.454 56 V N -0.185 119.967 119.914 0.396 0.000 3.040 56 V HA 0.977 5.088 4.120 -0.015 0.000 0.312 56 V C -0.703 175.692 176.094 0.503 0.000 1.115 56 V CA -0.279 62.243 62.300 0.370 0.000 0.998 56 V CB 1.071 33.213 31.823 0.532 0.000 1.042 56 V HN 1.627 nan 8.190 nan 0.000 0.433 57 S N 1.077 117.053 115.700 0.460 0.000 2.627 57 S HA 0.921 5.382 4.470 -0.015 0.000 0.283 57 S C -1.098 173.694 174.600 0.321 0.000 1.127 57 S CA -0.742 57.721 58.200 0.439 0.000 0.863 57 S CB 1.887 65.481 63.200 0.656 0.000 1.121 57 S HN 1.416 nan 8.310 nan 0.000 0.479 58 V N 2.326 122.359 119.914 0.198 0.000 2.525 58 V HA 0.555 4.666 4.120 -0.015 0.000 0.299 58 V C 0.609 176.603 176.094 -0.168 0.000 1.034 58 V CA -0.458 61.883 62.300 0.069 0.000 0.863 58 V CB 1.515 33.416 31.823 0.130 0.000 0.999 58 V HN 1.193 nan 8.190 nan 0.000 0.423 59 T N 1.647 116.016 114.554 -0.307 0.000 2.802 59 T HA 0.449 4.789 4.350 -0.015 0.000 0.305 59 T C -0.703 174.047 174.700 0.083 0.000 1.053 59 T CA -0.109 61.806 62.100 -0.309 0.000 1.058 59 T CB 0.923 69.697 68.868 -0.158 0.000 0.988 59 T HN 0.776 nan 8.240 nan 0.000 0.539 60 Y N -0.079 120.248 120.300 0.046 0.000 2.332 60 Y HA 0.519 5.059 4.550 -0.016 0.000 0.325 60 Y C 0.023 175.961 175.900 0.063 0.000 1.054 60 Y CA -0.988 57.153 58.100 0.069 0.000 1.119 60 Y CB 0.990 39.511 38.460 0.103 0.000 1.168 60 Y HN 1.089 nan 8.280 nan 0.000 0.439 61 G N 4.497 112.897 108.800 -0.667 0.000 2.356 61 G HA2 0.423 4.374 3.960 -0.015 0.000 0.273 61 G HA3 0.423 4.374 3.960 -0.015 0.000 0.273 61 G C -0.009 174.405 174.900 -0.811 0.000 1.213 61 G CA 0.019 44.789 45.100 -0.550 0.000 0.955 61 G HN 1.017 nan 8.290 nan 0.000 0.454 62 A N 3.780 126.362 122.820 -0.395 0.000 2.531 62 A HA 0.331 4.642 4.320 -0.015 0.000 0.236 62 A C 1.322 178.826 177.584 -0.134 0.000 1.062 62 A CA 0.301 52.238 52.037 -0.167 0.000 0.760 62 A CB 0.031 19.030 19.000 -0.000 0.000 0.995 62 A HN 1.112 nan 8.150 nan 0.000 0.501 63 N N 0.059 118.747 118.700 -0.020 0.000 2.863 63 N HA -0.239 4.492 4.740 -0.015 0.000 0.245 63 N C 1.111 176.604 175.510 -0.028 0.000 1.001 63 N CA 1.571 54.620 53.050 -0.002 0.000 0.901 63 N CB -1.722 36.755 38.487 -0.016 0.000 1.124 63 N HN 1.105 nan 8.380 nan 0.000 0.582 64 S N -0.881 114.762 115.700 -0.094 0.000 2.425 64 S HA 0.263 4.723 4.470 -0.015 0.000 0.225 64 S C 1.678 176.293 174.600 0.024 0.000 1.024 64 S CA 1.555 59.706 58.200 -0.082 0.000 0.951 64 S CB 0.203 63.278 63.200 -0.208 0.000 0.796 64 S HN 1.131 nan 8.310 nan 0.000 0.498 65 G N 1.245 110.121 108.800 0.126 0.000 2.162 65 G HA2 -0.261 3.690 3.960 -0.015 0.000 0.260 65 G HA3 -0.261 3.690 3.960 -0.015 0.000 0.260 65 G C 0.143 175.132 174.900 0.147 0.000 0.976 65 G CA 0.448 45.630 45.100 0.137 0.000 0.655 65 G HN 0.634 nan 8.290 nan 0.000 0.533 66 E N -0.539 119.786 120.200 0.209 0.000 2.511 66 E HA 0.270 4.611 4.350 -0.015 0.000 0.214 66 E C 1.794 178.543 176.600 0.247 0.000 1.062 66 E CA -0.346 56.158 56.400 0.173 0.000 1.213 66 E CB 0.300 30.062 29.700 0.103 0.000 1.214 66 E HN 0.407 nan 8.360 nan 0.000 0.441 67 R N 1.307 121.939 120.500 0.219 0.000 2.139 67 R HA -0.225 4.106 4.340 -0.015 0.000 0.243 67 R C 1.861 177.943 176.300 -0.363 0.000 1.145 67 R CA 2.433 58.408 56.100 -0.207 0.000 0.976 67 R CB -0.561 29.460 30.300 -0.464 0.000 0.866 67 R HN 0.348 nan 8.270 nan 0.000 0.449 68 D N 0.035 120.344 120.400 -0.153 0.000 2.178 68 D HA -0.139 4.492 4.640 -0.015 0.000 0.201 68 D C 1.812 178.130 176.300 0.029 0.000 0.980 68 D CA 1.311 55.275 54.000 -0.060 0.000 0.842 68 D CB -0.369 40.448 40.800 0.028 0.000 0.948 68 D HN 0.209 nan 8.370 nan 0.000 0.472 69 R N 0.123 120.657 120.500 0.056 0.000 2.092 69 R HA -0.040 4.290 4.340 -0.015 0.000 0.231 69 R C 2.590 178.963 176.300 0.121 0.000 1.119 69 R CA 1.576 57.735 56.100 0.099 0.000 0.970 69 R CB -1.320 29.043 30.300 0.105 0.000 0.864 69 R HN 0.462 nan 8.270 nan 0.000 0.440 70 T N 0.355 114.980 114.554 0.119 0.000 2.737 70 T HA -0.094 4.247 4.350 -0.015 0.000 0.265 70 T C 1.683 176.521 174.700 0.230 0.000 1.038 70 T CA 1.311 63.511 62.100 0.166 0.000 1.144 70 T CB -0.276 68.717 68.868 0.207 0.000 0.866 70 T HN 0.516 nan 8.240 nan 0.000 0.434 71 H N 0.225 119.375 119.070 0.133 0.000 2.353 71 H HA -0.023 4.524 4.556 -0.016 0.000 0.300 71 H C 2.744 178.141 175.328 0.115 0.000 1.090 71 H CA 1.045 57.169 56.048 0.126 0.000 1.327 71 H CB -0.025 29.826 29.762 0.149 0.000 1.383 71 H HN 0.258 nan 8.280 nan 0.000 0.508 72 S N 0.444 116.289 115.700 0.243 0.000 2.368 72 S HA -0.127 4.334 4.470 -0.015 0.000 0.225 72 S C 2.115 176.839 174.600 0.206 0.000 1.030 72 S CA 0.992 59.305 58.200 0.188 0.000 0.999 72 S CB -0.127 63.167 63.200 0.157 0.000 0.844 72 S HN 0.232 nan 8.310 nan 0.000 0.459 73 I N 2.042 122.734 120.570 0.203 0.000 2.252 73 I HA -0.102 4.058 4.170 -0.015 0.000 0.245 73 I C 2.291 178.529 176.117 0.202 0.000 1.102 73 I CA 0.955 62.381 61.300 0.211 0.000 1.385 73 I CB -1.285 36.754 38.000 0.065 0.000 1.064 73 I HN 0.343 nan 8.210 nan 0.000 0.414 74 I N 0.930 121.595 120.570 0.159 0.000 2.163 74 I HA -0.306 3.855 4.170 -0.015 0.000 0.243 74 I C 2.558 178.748 176.117 0.122 0.000 1.085 74 I CA 1.407 62.781 61.300 0.123 0.000 1.347 74 I CB -1.046 37.001 38.000 0.079 0.000 1.044 74 I HN 0.331 nan 8.210 nan 0.000 0.408 75 K N 1.165 121.638 120.400 0.123 0.000 2.026 75 K HA -0.166 4.145 4.320 -0.015 0.000 0.208 75 K C 2.095 178.754 176.600 0.098 0.000 1.048 75 K CA 1.758 58.100 56.287 0.092 0.000 0.929 75 K CB -0.429 32.122 32.500 0.085 0.000 0.713 75 K HN 0.358 nan 8.250 nan 0.000 0.439 76 G N 1.592 110.483 108.800 0.152 0.000 2.442 76 G HA2 -0.225 3.726 3.960 -0.015 0.000 0.219 76 G HA3 -0.225 3.726 3.960 -0.015 0.000 0.219 76 G C 1.630 176.638 174.900 0.180 0.000 1.141 76 G CA 0.859 46.027 45.100 0.113 0.000 0.763 76 G HN 0.297 nan 8.290 nan 0.000 0.554 77 I N 1.231 121.986 120.570 0.309 0.000 2.202 77 I HA -0.071 4.090 4.170 -0.015 0.000 0.242 77 I C 3.410 179.610 176.117 0.138 0.000 1.091 77 I CA 1.607 63.059 61.300 0.253 0.000 1.368 77 I CB -0.261 37.836 38.000 0.161 0.000 1.058 77 I HN 0.300 nan 8.210 nan 0.000 0.410 78 K N 0.313 120.776 120.400 0.105 0.000 2.026 78 K HA -0.229 4.082 4.320 -0.015 0.000 0.208 78 K C 1.688 178.315 176.600 0.044 0.000 1.048 78 K CA 2.131 58.459 56.287 0.069 0.000 0.929 78 K CB -1.122 31.408 32.500 0.051 0.000 0.713 78 K HN 0.314 nan 8.250 nan 0.000 0.439 79 D N -0.534 119.883 120.400 0.028 0.000 2.178 79 D HA -0.109 4.522 4.640 -0.015 0.000 0.201 79 D C 1.993 178.283 176.300 -0.016 0.000 0.980 79 D CA 1.181 55.179 54.000 -0.004 0.000 0.842 79 D CB -0.033 40.750 40.800 -0.028 0.000 0.948 79 D HN 0.550 nan 8.370 nan 0.000 0.472 80 R N 0.042 120.535 120.500 -0.012 0.000 2.156 80 R HA -0.028 4.303 4.340 -0.015 0.000 0.207 80 R C 1.684 177.996 176.300 0.020 0.000 1.040 80 R CA 1.435 57.522 56.100 -0.022 0.000 1.013 80 R CB 0.257 30.525 30.300 -0.054 0.000 0.931 80 R HN 0.254 nan 8.270 nan 0.000 0.465 81 T N -5.049 109.536 114.554 0.051 0.000 2.955 81 T HA 0.235 4.576 4.350 -0.015 0.000 0.251 81 T C 1.247 175.983 174.700 0.060 0.000 1.002 81 T CA 0.514 62.652 62.100 0.062 0.000 0.970 81 T CB 0.885 69.806 68.868 0.089 0.000 1.091 81 T HN 0.290 nan 8.240 nan 0.000 0.495 82 G N 1.718 110.552 108.800 0.056 0.000 2.148 82 G HA2 -0.210 3.741 3.960 -0.015 0.000 0.254 82 G HA3 -0.210 3.741 3.960 -0.015 0.000 0.254 82 G C -0.048 174.894 174.900 0.070 0.000 0.981 82 G CA 0.434 45.565 45.100 0.051 0.000 0.670 82 G HN 0.659 nan 8.290 nan 0.000 0.528 83 L N 0.105 121.385 121.223 0.094 0.000 2.421 83 L HA 0.485 4.816 4.340 -0.015 0.000 0.263 83 L C 1.008 177.958 176.870 0.133 0.000 1.122 83 L CA -0.733 54.181 54.840 0.124 0.000 0.804 83 L CB 0.916 43.069 42.059 0.157 0.000 1.150 83 L HN 0.335 nan 8.230 nan 0.000 0.457 84 E N 1.350 121.649 120.200 0.166 0.000 2.257 84 E HA 0.381 4.721 4.350 -0.015 0.000 0.278 84 E C -0.998 175.732 176.600 0.217 0.000 1.049 84 E CA -0.514 55.992 56.400 0.176 0.000 0.876 84 E CB 1.013 30.846 29.700 0.221 0.000 1.035 84 E HN 0.594 nan 8.360 nan 0.000 0.419 85 A N 3.942 126.852 122.820 0.149 0.000 2.291 85 A HA 0.640 4.951 4.320 -0.015 0.000 0.311 85 A C -0.626 176.989 177.584 0.053 0.000 1.224 85 A CA -0.399 51.729 52.037 0.151 0.000 0.821 85 A CB 1.369 20.446 19.000 0.128 0.000 1.172 85 A HN 0.670 nan 8.150 nan 0.000 0.494 86 A N 5.210 128.043 122.820 0.022 0.000 2.260 86 A HA 0.766 5.077 4.320 -0.015 0.000 0.308 86 A C -2.575 175.000 177.584 -0.015 0.000 1.254 86 A CA -1.678 50.255 52.037 -0.174 0.000 0.874 86 A CB 0.238 18.810 19.000 -0.713 0.000 1.153 86 A HN 0.582 nan 8.150 nan 0.000 0.527 87 P HA 0.172 nan 4.420 nan 0.000 0.278 87 P C -0.811 176.598 177.300 0.182 0.000 1.238 87 P CA -0.018 63.104 63.100 0.037 0.000 0.794 87 P CB 0.610 32.188 31.700 -0.203 0.000 0.955 88 H N 1.498 120.630 119.070 0.103 0.000 2.527 88 H HA 0.366 4.912 4.556 -0.016 0.000 0.321 88 H C -0.367 175.075 175.328 0.189 0.000 1.087 88 H CA -0.683 55.447 56.048 0.137 0.000 1.337 88 H CB 1.333 31.205 29.762 0.183 0.000 1.440 88 H HN 0.273 nan 8.280 nan 0.000 0.490 89 L N 3.398 124.766 121.223 0.243 0.000 2.362 89 L HA 0.282 4.613 4.340 -0.015 0.000 0.275 89 L C -0.142 176.836 176.870 0.179 0.000 0.998 89 L CA -0.404 54.555 54.840 0.199 0.000 0.820 89 L CB 1.886 44.046 42.059 0.168 0.000 1.270 89 L HN 0.681 nan 8.230 nan 0.000 0.415 90 T N 0.109 114.791 114.554 0.213 0.000 2.918 90 T HA 0.416 4.757 4.350 -0.015 0.000 0.286 90 T C 0.865 175.632 174.700 0.111 0.000 1.026 90 T CA -0.175 62.037 62.100 0.187 0.000 1.031 90 T CB 1.241 70.270 68.868 0.269 0.000 1.046 90 T HN 0.854 nan 8.240 nan 0.000 0.479 91 C N 1.045 120.386 119.300 0.069 0.000 3.230 91 C HA 0.422 4.872 4.460 -0.015 0.000 0.300 91 C C 2.104 177.100 174.990 0.011 0.000 1.292 91 C CA -0.402 58.633 59.018 0.029 0.000 1.707 91 C CB -1.780 25.966 27.740 0.011 0.000 2.181 91 C HN 0.839 nan 8.230 nan 0.000 0.655 92 I N 3.894 124.473 120.570 0.015 0.000 2.567 92 I HA -0.062 4.099 4.170 -0.015 0.000 0.257 92 I C 1.371 177.493 176.117 0.008 0.000 1.184 92 I CA 1.747 63.037 61.300 -0.015 0.000 1.451 92 I CB -0.237 37.752 38.000 -0.018 0.000 1.089 92 I HN 0.535 nan 8.210 nan 0.000 0.441 93 D N -0.262 120.168 120.400 0.050 0.000 2.670 93 D HA 0.457 5.088 4.640 -0.015 0.000 0.255 93 D C 0.009 176.339 176.300 0.050 0.000 1.286 93 D CA 0.006 54.042 54.000 0.059 0.000 0.830 93 D CB -0.029 40.836 40.800 0.108 0.000 1.065 93 D HN 0.194 nan 8.370 nan 0.000 0.486 94 A N 0.061 122.896 122.820 0.024 0.000 2.594 94 A HA 0.650 4.961 4.320 -0.015 0.000 0.295 94 A C -0.116 177.465 177.584 -0.005 0.000 1.071 94 A CA -0.626 51.414 52.037 0.006 0.000 0.685 94 A CB 1.245 20.241 19.000 -0.007 0.000 1.285 94 A HN 0.160 nan 8.150 nan 0.000 0.405 95 T N -0.548 114.001 114.554 -0.009 0.000 2.899 95 T HA 0.549 4.890 4.350 -0.015 0.000 0.284 95 T C -1.992 172.700 174.700 -0.014 0.000 1.004 95 T CA -1.499 60.595 62.100 -0.010 0.000 1.043 95 T CB 1.053 69.916 68.868 -0.009 0.000 1.013 95 T HN 0.207 nan 8.240 nan 0.000 0.518 96 P HA -0.092 nan 4.420 nan 0.000 0.216 96 P C 0.676 177.968 177.300 -0.015 0.000 1.150 96 P CA 1.214 64.307 63.100 -0.011 0.000 0.843 96 P CB -0.064 31.632 31.700 -0.006 0.000 0.787 97 D N -0.516 119.876 120.400 -0.013 0.000 2.097 97 D HA -0.166 4.465 4.640 -0.015 0.000 0.195 97 D C 1.873 178.160 176.300 -0.022 0.000 0.989 97 D CA 1.140 55.131 54.000 -0.014 0.000 0.827 97 D CB -0.663 40.130 40.800 -0.010 0.000 0.966 97 D HN 0.319 nan 8.370 nan 0.000 0.456 98 E N 0.206 120.392 120.200 -0.023 0.000 2.077 98 E HA -0.133 4.208 4.350 -0.015 0.000 0.193 98 E C 2.199 178.767 176.600 -0.054 0.000 0.989 98 E CA 0.566 56.946 56.400 -0.033 0.000 0.800 98 E CB -0.142 29.542 29.700 -0.027 0.000 0.746 98 E HN 0.291 nan 8.360 nan 0.000 0.452 99 L N 0.529 121.722 121.223 -0.050 0.000 2.083 99 L HA -0.166 4.164 4.340 -0.015 0.000 0.209 99 L C 2.541 179.367 176.870 -0.074 0.000 1.083 99 L CA 1.163 55.962 54.840 -0.068 0.000 0.752 99 L CB -0.318 41.715 42.059 -0.043 0.000 0.899 99 L HN 0.055 nan 8.230 nan 0.000 0.433 100 R N -0.819 119.656 120.500 -0.042 0.000 2.092 100 R HA -0.097 4.234 4.340 -0.015 0.000 0.231 100 R C 2.272 178.552 176.300 -0.033 0.000 1.119 100 R CA 1.691 57.777 56.100 -0.024 0.000 0.970 100 R CB -0.598 29.695 30.300 -0.011 0.000 0.864 100 R HN 0.318 nan 8.270 nan 0.000 0.440 101 T N 1.485 116.011 114.554 -0.047 0.000 2.737 101 T HA -0.059 4.282 4.350 -0.015 0.000 0.265 101 T C 1.934 176.574 174.700 -0.100 0.000 1.038 101 T CA 1.094 63.165 62.100 -0.048 0.000 1.144 101 T CB -0.117 68.728 68.868 -0.037 0.000 0.866 101 T HN 0.127 nan 8.240 nan 0.000 0.434 102 I N 1.397 121.863 120.570 -0.173 0.000 2.226 102 I HA -0.195 3.966 4.170 -0.015 0.000 0.245 102 I C 2.916 178.683 176.117 -0.584 0.000 1.100 102 I CA 1.179 62.252 61.300 -0.379 0.000 1.374 102 I CB -0.482 37.284 38.000 -0.389 0.000 1.057 102 I HN 0.192 nan 8.210 nan 0.000 0.413 103 A N 0.988 123.614 122.820 -0.323 0.000 1.902 103 A HA -0.235 4.076 4.320 -0.015 0.000 0.217 103 A C 2.698 180.424 177.584 0.236 0.000 1.181 103 A CA 2.404 54.389 52.037 -0.086 0.000 0.623 103 A CB -1.015 17.994 19.000 0.015 0.000 0.818 103 A HN 0.399 nan 8.150 nan 0.000 0.443 104 R N 0.081 120.658 120.500 0.128 0.000 2.091 104 R HA -0.184 4.146 4.340 -0.015 0.000 0.238 104 R C 1.807 178.226 176.300 0.198 0.000 1.136 104 R CA 2.076 58.276 56.100 0.166 0.000 0.959 104 R CB -1.654 28.686 30.300 0.066 0.000 0.856 104 R HN 0.629 nan 8.270 nan 0.000 0.437 105 D N -0.694 119.755 120.400 0.082 0.000 2.144 105 D HA -0.109 4.521 4.640 -0.015 0.000 0.199 105 D C 1.810 178.239 176.300 0.215 0.000 0.984 105 D CA 1.185 55.238 54.000 0.088 0.000 0.834 105 D CB -0.296 40.495 40.800 -0.015 0.000 0.955 105 D HN 0.507 nan 8.370 nan 0.000 0.465 106 Y N 0.232 120.616 120.300 0.140 0.000 2.097 106 Y HA -0.204 4.337 4.550 -0.015 0.000 0.282 106 Y C 2.419 178.476 175.900 0.262 0.000 1.152 106 Y CA 0.258 58.453 58.100 0.159 0.000 1.136 106 Y CB -1.152 37.427 38.460 0.197 0.000 0.975 106 Y HN 0.197 nan 8.280 nan 0.000 0.498 107 W N 1.684 123.227 121.300 0.406 0.000 2.333 107 W HA -0.252 4.399 4.660 -0.016 0.000 0.316 107 W C 1.535 178.106 176.519 0.088 0.000 1.215 107 W CA 2.065 59.516 57.345 0.175 0.000 1.278 107 W CB -0.552 28.907 29.460 -0.002 0.000 1.154 107 W HN 0.149 nan 8.180 nan 0.000 0.486 108 N N 0.666 119.564 118.700 0.331 0.000 2.443 108 N HA -0.144 4.587 4.740 -0.015 0.000 0.184 108 N C 0.676 176.232 175.510 0.076 0.000 1.037 108 N CA 1.062 54.224 53.050 0.185 0.000 0.896 108 N CB -0.664 37.926 38.487 0.171 0.000 0.959 108 N HN 0.270 nan 8.380 nan 0.000 0.442 109 N N -0.158 118.590 118.700 0.080 0.000 2.251 109 N HA 0.113 4.844 4.740 -0.015 0.000 0.217 109 N C 0.841 176.342 175.510 -0.014 0.000 1.124 109 N CA 0.332 53.407 53.050 0.041 0.000 0.843 109 N CB 0.853 39.383 38.487 0.072 0.000 1.024 109 N HN 0.228 nan 8.380 nan 0.000 0.501 110 G N 0.761 109.504 108.800 -0.095 0.000 2.159 110 G HA2 -0.229 3.722 3.960 -0.015 0.000 0.256 110 G HA3 -0.229 3.722 3.960 -0.015 0.000 0.256 110 G C -0.077 174.739 174.900 -0.140 0.000 0.977 110 G CA -0.330 44.672 45.100 -0.163 0.000 0.652 110 G HN 0.236 nan 8.290 nan 0.000 0.531 111 I N 1.177 121.712 120.570 -0.059 0.000 2.291 111 I HA 0.382 4.543 4.170 -0.015 0.000 0.292 111 I C 0.947 177.131 176.117 0.112 0.000 1.064 111 I CA -0.375 60.929 61.300 0.005 0.000 1.269 111 I CB 1.056 39.034 38.000 -0.036 0.000 1.418 111 I HN -0.006 nan 8.210 nan 0.000 0.485 112 R N 3.894 124.423 120.500 0.048 0.000 2.472 112 R HA 0.204 4.535 4.340 -0.015 0.000 0.279 112 R C 0.116 176.639 176.300 0.372 0.000 0.953 112 R CA -0.067 56.097 56.100 0.107 0.000 1.088 112 R CB -0.110 30.052 30.300 -0.230 0.000 1.197 112 R HN 0.633 nan 8.270 nan 0.000 0.536 113 H N -0.273 118.895 119.070 0.164 0.000 2.782 113 H HA 0.518 5.064 4.556 -0.016 0.000 0.347 113 H C -1.087 174.221 175.328 -0.033 0.000 1.038 113 H CA -0.545 55.530 56.048 0.045 0.000 1.255 113 H CB 1.248 30.950 29.762 -0.100 0.000 1.623 113 H HN -0.104 nan 8.280 nan 0.000 0.525 114 I N 5.390 126.076 120.570 0.193 0.000 2.545 114 I HA 0.184 4.345 4.170 -0.015 0.000 0.292 114 I C -0.520 175.568 176.117 -0.049 0.000 1.040 114 I CA -1.182 60.086 61.300 -0.054 0.000 1.068 114 I CB 2.389 40.298 38.000 -0.151 0.000 1.251 114 I HN 0.331 nan 8.210 nan 0.000 0.424 115 V N 5.330 125.146 119.914 -0.164 0.000 2.339 115 V HA 0.387 4.497 4.120 -0.015 0.000 0.261 115 V C 0.580 176.602 176.094 -0.120 0.000 1.058 115 V CA -0.480 61.685 62.300 -0.225 0.000 0.897 115 V CB 0.900 32.365 31.823 -0.597 0.000 1.052 115 V HN 0.795 nan 8.190 nan 0.000 0.480 116 A N 7.440 130.225 122.820 -0.057 0.000 2.302 116 A HA 0.810 5.121 4.320 -0.015 0.000 0.295 116 A C -0.532 177.062 177.584 0.016 0.000 1.235 116 A CA -0.173 51.859 52.037 -0.008 0.000 0.876 116 A CB 0.051 19.048 19.000 -0.004 0.000 1.133 116 A HN 0.783 nan 8.150 nan 0.000 0.533 117 L N 1.593 122.848 121.223 0.053 0.000 2.350 117 L HA 0.564 4.895 4.340 -0.015 0.000 0.260 117 L C 1.452 178.376 176.870 0.090 0.000 1.015 117 L CA -0.790 54.101 54.840 0.084 0.000 0.821 117 L CB 1.760 43.888 42.059 0.115 0.000 1.370 117 L HN 0.867 nan 8.230 nan 0.000 0.416 118 R N 1.059 121.611 120.500 0.088 0.000 2.066 118 R HA 0.305 4.635 4.340 -0.015 0.000 0.224 118 R C 0.382 176.719 176.300 0.061 0.000 1.122 118 R CA 0.980 57.113 56.100 0.054 0.000 0.974 118 R CB 0.191 30.509 30.300 0.029 0.000 0.871 118 R HN 0.935 nan 8.270 nan 0.000 0.435 119 G N 1.220 110.071 108.800 0.086 0.000 2.663 119 G HA2 -0.162 3.789 3.960 -0.015 0.000 0.686 119 G HA3 -0.162 3.789 3.960 -0.015 0.000 0.686 119 G C -1.478 173.457 174.900 0.057 0.000 1.246 119 G CA -0.382 44.767 45.100 0.082 0.000 0.795 119 G HN 0.336 nan 8.290 nan 0.000 0.627 120 D N -0.079 120.351 120.400 0.050 0.000 2.382 120 D HA 0.369 5.000 4.640 -0.015 0.000 0.240 120 D C 1.279 177.587 176.300 0.013 0.000 1.146 120 D CA 0.056 54.081 54.000 0.042 0.000 0.897 120 D CB 0.705 41.520 40.800 0.024 0.000 1.197 120 D HN 0.493 nan 8.370 nan 0.000 0.432 121 L N 2.860 124.089 121.223 0.010 0.000 2.410 121 L HA 0.188 4.519 4.340 -0.015 0.000 0.273 121 L C -1.816 175.049 176.870 -0.008 0.000 1.152 121 L CA -1.565 53.269 54.840 -0.009 0.000 0.855 121 L CB -0.102 41.952 42.059 -0.008 0.000 1.129 121 L HN 0.111 nan 8.230 nan 0.000 0.463 122 P HA 0.014 nan 4.420 nan 0.000 0.266 122 P C -2.281 175.014 177.300 -0.009 0.000 1.193 122 P CA -0.759 62.335 63.100 -0.010 0.000 0.770 122 P CB -0.267 31.428 31.700 -0.009 0.000 0.836 123 P HA 0.123 nan 4.420 nan 0.000 0.258 123 P C 0.410 177.706 177.300 -0.007 0.000 1.214 123 P CA 0.878 63.973 63.100 -0.008 0.000 0.872 123 P CB -0.323 31.371 31.700 -0.010 0.000 0.890 128 P HA 0.211 nan 4.420 nan 0.000 0.271 128 P C 0.237 177.403 177.300 -0.223 0.000 1.216 128 P CA -0.080 62.867 63.100 -0.255 0.000 0.776 128 P CB 1.265 32.669 31.700 -0.494 0.000 0.881 129 E N 1.743 121.858 120.200 -0.143 0.000 2.481 129 E HA 0.071 4.411 4.350 -0.015 0.000 0.195 129 E C 0.199 176.755 176.600 -0.075 0.000 1.047 129 E CA 0.360 56.715 56.400 -0.075 0.000 0.867 129 E CB 0.092 29.767 29.700 -0.042 0.000 0.858 129 E HN 0.480 nan 8.360 nan 0.000 0.513 130 M N 0.726 120.230 119.600 -0.161 0.000 2.324 130 M HA 0.371 4.842 4.480 -0.015 0.000 0.288 130 M C -1.628 174.533 176.300 -0.232 0.000 1.097 130 M CA -0.664 54.573 55.300 -0.106 0.000 0.928 130 M CB 2.414 34.983 32.600 -0.052 0.000 1.648 130 M HN -0.089 nan 8.290 nan 0.000 0.460 131 Y N -0.309 119.988 120.300 -0.006 0.000 2.568 131 Y HA 0.563 5.104 4.550 -0.015 0.000 0.327 131 Y C 1.182 177.080 175.900 -0.004 0.000 1.163 131 Y CA -0.064 58.028 58.100 -0.014 0.000 1.219 131 Y CB 1.597 40.042 38.460 -0.024 0.000 1.308 131 Y HN 0.844 nan 8.280 nan 0.000 0.503 132 A N 0.187 123.112 122.820 0.175 0.000 1.958 132 A HA -0.262 4.049 4.320 -0.015 0.000 0.221 132 A C 2.180 179.816 177.584 0.087 0.000 1.178 132 A CA 2.605 54.704 52.037 0.104 0.000 0.642 132 A CB -1.344 17.715 19.000 0.099 0.000 0.816 132 A HN 0.804 nan 8.150 nan 0.000 0.453 133 S N 0.089 115.848 115.700 0.097 0.000 2.399 133 S HA -0.194 4.267 4.470 -0.015 0.000 0.231 133 S C 1.380 176.016 174.600 0.059 0.000 1.022 133 S CA 1.389 59.626 58.200 0.063 0.000 0.983 133 S CB -0.518 62.708 63.200 0.045 0.000 0.803 133 S HN 0.598 nan 8.310 nan 0.000 0.480 134 D N 1.343 121.790 120.400 0.078 0.000 2.178 134 D HA 0.001 4.632 4.640 -0.015 0.000 0.202 134 D C 1.885 178.209 176.300 0.039 0.000 0.974 134 D CA 0.774 54.809 54.000 0.058 0.000 0.841 134 D CB -0.326 40.515 40.800 0.068 0.000 0.953 134 D HN 0.381 nan 8.370 nan 0.000 0.478 135 L N 0.906 122.153 121.223 0.039 0.000 2.056 135 L HA -0.101 4.230 4.340 -0.015 0.000 0.207 135 L C 2.207 179.089 176.870 0.020 0.000 1.078 135 L CA 1.191 56.045 54.840 0.023 0.000 0.749 135 L CB -0.490 41.583 42.059 0.024 0.000 0.901 135 L HN -0.185 nan 8.230 nan 0.000 0.433 136 V N -0.377 119.554 119.914 0.029 0.000 2.287 136 V HA -0.329 3.782 4.120 -0.015 0.000 0.248 136 V C 2.495 178.610 176.094 0.035 0.000 1.053 136 V CA 2.338 64.656 62.300 0.029 0.000 1.027 136 V CB -1.225 30.617 31.823 0.031 0.000 0.646 136 V HN 0.551 nan 8.190 nan 0.000 0.447 137 T N 0.336 114.909 114.554 0.031 0.000 2.684 137 T HA -0.218 4.123 4.350 -0.015 0.000 0.267 137 T C 1.909 176.627 174.700 0.030 0.000 1.036 137 T CA 1.984 64.101 62.100 0.028 0.000 1.148 137 T CB -0.368 68.514 68.868 0.023 0.000 0.863 137 T HN 0.411 nan 8.240 nan 0.000 0.436 138 L N 0.539 121.777 121.223 0.026 0.000 2.012 138 L HA -0.080 4.251 4.340 -0.015 0.000 0.210 138 L C 2.279 179.173 176.870 0.041 0.000 1.073 138 L CA 1.474 56.327 54.840 0.023 0.000 0.748 138 L CB -0.337 41.729 42.059 0.012 0.000 0.891 138 L HN 0.269 nan 8.230 nan 0.000 0.431 139 L N -0.350 120.899 121.223 0.044 0.000 2.046 139 L HA -0.210 4.120 4.340 -0.015 0.000 0.208 139 L C 2.699 179.702 176.870 0.221 0.000 1.077 139 L CA 1.004 55.899 54.840 0.091 0.000 0.747 139 L CB -0.670 41.375 42.059 -0.023 0.000 0.896 139 L HN 0.203 nan 8.230 nan 0.000 0.432 140 K N 0.463 120.948 120.400 0.141 0.000 2.209 140 K HA -0.150 4.160 4.320 -0.015 0.000 0.204 140 K C 1.862 178.486 176.600 0.041 0.000 1.048 140 K CA 1.183 57.536 56.287 0.111 0.000 0.940 140 K CB -0.144 32.395 32.500 0.065 0.000 0.729 140 K HN 0.489 nan 8.250 nan 0.000 0.451 141 E N 0.137 120.356 120.200 0.032 0.000 2.208 141 E HA -0.078 4.263 4.350 -0.015 0.000 0.193 141 E C 1.950 178.531 176.600 -0.033 0.000 0.988 141 E CA 0.531 56.927 56.400 -0.007 0.000 0.828 141 E CB 0.134 29.833 29.700 -0.001 0.000 0.763 141 E HN -0.036 nan 8.360 nan 0.000 0.478 142 V N 0.912 120.832 119.914 0.011 0.000 2.302 142 V HA -0.002 4.109 4.120 -0.015 0.000 0.243 142 V C 0.857 176.814 176.094 -0.227 0.000 1.036 142 V CA 1.330 63.617 62.300 -0.021 0.000 1.020 142 V CB -0.033 31.876 31.823 0.144 0.000 0.657 142 V HN 0.290 nan 8.190 nan 0.000 0.453 143 A N -0.806 121.843 122.820 -0.284 0.000 2.599 143 A HA 0.526 4.837 4.320 -0.015 0.000 0.290 143 A C -1.270 175.973 177.584 -0.568 0.000 1.101 143 A CA -0.314 51.202 52.037 -0.869 0.000 0.674 143 A CB 0.984 18.801 19.000 -1.973 0.000 1.277 143 A HN 0.146 nan 8.150 nan 0.000 0.419 144 D N 0.763 120.807 120.400 -0.592 0.000 2.767 144 D HA 0.391 5.021 4.640 -0.015 0.000 0.231 144 D C -0.565 175.803 176.300 0.114 0.000 1.105 144 D CA 0.308 54.231 54.000 -0.129 0.000 1.024 144 D CB -1.023 39.747 40.800 -0.050 0.000 1.123 144 D HN 0.279 nan 8.370 nan 0.000 0.470 145 F N 0.594 120.675 119.950 0.219 0.000 2.496 145 F HA 0.151 4.669 4.527 -0.016 0.000 0.344 145 F C 1.432 177.303 175.800 0.119 0.000 1.155 145 F CA -0.263 57.905 58.000 0.280 0.000 1.302 145 F CB 0.538 39.679 39.000 0.236 0.000 1.159 145 F HN 0.027 nan 8.300 nan 0.000 0.595 146 D N 2.464 123.033 120.400 0.282 0.000 2.264 146 D HA 0.397 5.027 4.640 -0.015 0.000 0.250 146 D C -0.321 176.005 176.300 0.044 0.000 1.113 146 D CA 0.204 54.206 54.000 0.003 0.000 0.871 146 D CB 0.963 41.603 40.800 -0.267 0.000 1.167 146 D HN 0.230 nan 8.370 nan 0.000 0.447 147 I N 1.489 122.056 120.570 -0.005 0.000 2.466 147 I HA 0.174 4.335 4.170 -0.015 0.000 0.289 147 I C -0.123 175.983 176.117 -0.018 0.000 1.026 147 I CA -0.533 60.788 61.300 0.034 0.000 1.078 147 I CB 1.840 39.869 38.000 0.049 0.000 1.249 147 I HN 0.032 nan 8.210 nan 0.000 0.429 148 S N 5.175 120.882 115.700 0.013 0.000 2.475 148 S HA 0.741 5.202 4.470 -0.015 0.000 0.298 148 S C -0.331 174.241 174.600 -0.047 0.000 1.119 148 S CA -0.681 57.504 58.200 -0.025 0.000 1.085 148 S CB 2.081 65.277 63.200 -0.006 0.000 1.028 148 S HN 0.459 nan 8.310 nan 0.000 0.489 149 V N -0.216 119.672 119.914 -0.042 0.000 3.001 149 V HA 0.994 5.104 4.120 -0.015 0.000 0.314 149 V C -0.090 175.974 176.094 -0.050 0.000 1.099 149 V CA -1.471 60.811 62.300 -0.030 0.000 0.989 149 V CB 1.233 33.059 31.823 0.005 0.000 1.040 149 V HN 0.929 nan 8.190 nan 0.000 0.434 150 A N 1.596 124.388 122.820 -0.046 0.000 2.401 150 A HA 0.872 5.183 4.320 -0.015 0.000 0.259 150 A C 0.340 177.774 177.584 -0.251 0.000 1.103 150 A CA 0.211 52.147 52.037 -0.168 0.000 0.789 150 A CB 0.254 19.176 19.000 -0.130 0.000 1.035 150 A HN 2.267 nan 8.150 nan 0.000 0.491 151 A N 1.647 124.219 122.820 -0.413 0.000 2.374 151 A HA 0.732 5.043 4.320 -0.015 0.000 0.317 151 A C -1.439 175.720 177.584 -0.708 0.000 1.094 151 A CA -0.447 51.421 52.037 -0.283 0.000 0.765 151 A CB 0.840 19.860 19.000 0.033 0.000 1.268 151 A HN 0.803 nan 8.150 nan 0.000 0.438 152 Y N 1.980 122.125 120.300 -0.258 0.000 2.526 152 Y HA 0.359 4.900 4.550 -0.016 0.000 0.328 152 Y C -2.078 173.340 175.900 -0.804 0.000 0.995 152 Y CA -1.924 55.953 58.100 -0.371 0.000 1.304 152 Y CB 1.577 39.951 38.460 -0.143 0.000 1.096 152 Y HN 0.533 nan 8.280 nan 0.000 0.499 153 P HA -0.162 nan 4.420 nan 0.000 0.218 153 P C 0.355 177.424 177.300 -0.385 0.000 1.148 153 P CA 1.619 64.110 63.100 -1.015 0.000 0.822 153 P CB 0.388 31.735 31.700 -0.588 0.000 0.784 154 E N -1.157 118.915 120.200 -0.214 0.000 2.499 154 E HA 0.237 4.578 4.350 -0.015 0.000 0.199 154 E C -0.703 175.864 176.600 -0.055 0.000 1.016 154 E CA -0.278 56.067 56.400 -0.092 0.000 0.933 154 E CB 0.401 30.061 29.700 -0.066 0.000 1.050 154 E HN -0.187 nan 8.360 nan 0.000 0.462 155 V N 1.962 121.854 119.914 -0.036 0.000 3.456 155 V HA -0.239 3.872 4.120 -0.015 0.000 0.495 155 V C 0.090 176.134 176.094 -0.083 0.000 0.682 155 V CA 0.221 62.521 62.300 -0.000 0.000 2.042 155 V CB -0.849 30.974 31.823 -0.000 0.000 2.479 155 V HN 0.608 nan 8.190 nan 0.000 0.506 156 H N 8.570 127.461 119.070 -0.299 0.000 3.001 156 H HA 0.071 4.618 4.556 -0.016 0.000 0.334 156 H C -1.080 174.076 175.328 -0.287 0.000 1.034 156 H CA -0.380 55.310 56.048 -0.597 0.000 1.420 156 H CB 1.724 31.001 29.762 -0.809 0.000 1.405 156 H HN 0.520 nan 8.280 nan 0.000 0.593 157 P HA -0.149 nan 4.420 nan 0.000 0.220 157 P C 0.431 177.677 177.300 -0.089 0.000 1.144 157 P CA 1.345 64.272 63.100 -0.289 0.000 0.800 157 P CB 0.274 31.773 31.700 -0.336 0.000 0.772 158 E N -0.739 119.534 120.200 0.122 0.000 2.472 158 E HA 0.236 4.577 4.350 -0.015 0.000 0.196 158 E C 0.778 177.439 176.600 0.102 0.000 1.033 158 E CA -0.401 56.095 56.400 0.160 0.000 0.886 158 E CB 0.130 29.969 29.700 0.232 0.000 0.944 158 E HN 0.177 nan 8.360 nan 0.000 0.492 159 A N 1.379 124.254 122.820 0.092 0.000 2.498 159 A HA 0.272 4.582 4.320 -0.015 0.000 0.239 159 A C 1.462 179.049 177.584 0.005 0.000 1.068 159 A CA 0.688 52.736 52.037 0.018 0.000 0.766 159 A CB 0.288 19.296 19.000 0.013 0.000 1.003 159 A HN 0.248 nan 8.150 nan 0.000 0.497 160 K N 0.788 121.182 120.400 -0.009 0.000 2.288 160 K HA 0.263 4.573 4.320 -0.015 0.000 0.201 160 K C 0.811 177.408 176.600 -0.005 0.000 1.048 160 K CA 1.732 58.014 56.287 -0.008 0.000 0.956 160 K CB -0.708 31.782 32.500 -0.018 0.000 0.746 160 K HN 2.045 nan 8.250 nan 0.000 0.461 161 S N -4.496 111.202 115.700 -0.003 0.000 2.595 161 S HA 0.599 5.060 4.470 -0.015 0.000 0.270 161 S C 1.015 175.625 174.600 0.015 0.000 1.145 161 S CA -0.123 58.079 58.200 0.004 0.000 0.825 161 S CB 1.110 64.310 63.200 -0.000 0.000 1.107 161 S HN 0.681 nan 8.310 nan 0.000 0.461 162 A N 0.666 123.501 122.820 0.024 0.000 1.933 162 A HA -0.051 4.260 4.320 -0.015 0.000 0.218 162 A C 1.998 179.612 177.584 0.051 0.000 1.175 162 A CA 2.029 54.095 52.037 0.048 0.000 0.628 162 A CB -1.139 17.892 19.000 0.051 0.000 0.814 162 A HN 0.759 nan 8.150 nan 0.000 0.444 163 Q N -0.229 119.586 119.800 0.025 0.000 2.084 163 Q HA 0.009 4.340 4.340 -0.015 0.000 0.202 163 Q C 2.343 178.347 176.000 0.007 0.000 0.978 163 Q CA 1.912 57.723 55.803 0.012 0.000 0.844 163 Q CB -0.664 28.073 28.738 -0.001 0.000 0.898 163 Q HN 0.645 nan 8.270 nan 0.000 0.426 164 A N 0.485 123.305 122.820 -0.000 0.000 1.902 164 A HA -0.222 4.089 4.320 -0.015 0.000 0.217 164 A C 1.867 179.447 177.584 -0.007 0.000 1.181 164 A CA 1.819 53.846 52.037 -0.017 0.000 0.623 164 A CB -0.706 18.274 19.000 -0.032 0.000 0.818 164 A HN 0.344 nan 8.150 nan 0.000 0.443 165 D N -0.723 119.691 120.400 0.023 0.000 2.144 165 D HA -0.119 4.512 4.640 -0.015 0.000 0.199 165 D C 1.773 178.137 176.300 0.107 0.000 0.984 165 D CA 1.064 55.100 54.000 0.060 0.000 0.834 165 D CB -0.169 40.687 40.800 0.093 0.000 0.955 165 D HN 0.261 nan 8.370 nan 0.000 0.465 166 L N 0.151 121.439 121.223 0.108 0.000 2.056 166 L HA -0.026 4.304 4.340 -0.015 0.000 0.207 166 L C 2.057 178.946 176.870 0.032 0.000 1.078 166 L CA 1.431 56.329 54.840 0.095 0.000 0.749 166 L CB -0.469 41.616 42.059 0.042 0.000 0.901 166 L HN 0.114 nan 8.230 nan 0.000 0.433 167 L N -0.345 120.883 121.223 0.008 0.000 2.201 167 L HA -0.190 4.140 4.340 -0.015 0.000 0.212 167 L C 2.408 179.271 176.870 -0.012 0.000 1.105 167 L CA 1.353 56.185 54.840 -0.013 0.000 0.775 167 L CB -0.786 41.259 42.059 -0.025 0.000 0.913 167 L HN 0.529 nan 8.230 nan 0.000 0.440 168 N N 0.738 119.435 118.700 -0.005 0.000 2.142 168 N HA -0.205 4.526 4.740 -0.015 0.000 0.186 168 N C 2.032 177.556 175.510 0.023 0.000 1.023 168 N CA 0.970 54.012 53.050 -0.013 0.000 0.852 168 N CB 0.120 38.591 38.487 -0.026 0.000 0.998 168 N HN 0.192 nan 8.380 nan 0.000 0.424 169 L N 2.249 123.508 121.223 0.060 0.000 2.046 169 L HA -0.111 4.220 4.340 -0.015 0.000 0.208 169 L C 2.422 179.308 176.870 0.027 0.000 1.077 169 L CA 1.710 56.592 54.840 0.072 0.000 0.747 169 L CB -0.756 41.377 42.059 0.124 0.000 0.896 169 L HN 0.091 nan 8.230 nan 0.000 0.432 170 K N -0.618 119.785 120.400 0.005 0.000 2.097 170 K HA -0.247 4.064 4.320 -0.015 0.000 0.206 170 K C 2.426 179.020 176.600 -0.009 0.000 1.049 170 K CA 1.508 57.787 56.287 -0.014 0.000 0.933 170 K CB -0.171 32.313 32.500 -0.027 0.000 0.717 170 K HN 0.306 nan 8.250 nan 0.000 0.442 171 R N 0.859 121.355 120.500 -0.007 0.000 2.081 171 R HA -0.140 4.191 4.340 -0.015 0.000 0.235 171 R C 1.945 178.247 176.300 0.003 0.000 1.131 171 R CA 1.824 57.919 56.100 -0.008 0.000 0.960 171 R CB 0.046 30.335 30.300 -0.017 0.000 0.856 171 R HN 0.088 nan 8.270 nan 0.000 0.436 172 K N -0.524 119.883 120.400 0.013 0.000 2.057 172 K HA -0.067 4.244 4.320 -0.015 0.000 0.206 172 K C 1.938 178.545 176.600 0.013 0.000 1.050 172 K CA 1.358 57.657 56.287 0.021 0.000 0.935 172 K CB 0.068 32.588 32.500 0.034 0.000 0.715 172 K HN 0.013 nan 8.250 nan 0.000 0.439 173 V N 1.778 121.696 119.914 0.007 0.000 2.358 173 V HA -0.226 3.885 4.120 -0.015 0.000 0.246 173 V C 1.437 177.529 176.094 -0.002 0.000 1.047 173 V CA 1.829 64.129 62.300 -0.001 0.000 1.035 173 V CB -0.385 31.433 31.823 -0.009 0.000 0.658 173 V HN 0.283 nan 8.190 nan 0.000 0.452 174 D N 0.668 121.066 120.400 -0.004 0.000 2.178 174 D HA -0.106 4.525 4.640 -0.015 0.000 0.201 174 D C 2.104 178.404 176.300 0.001 0.000 0.980 174 D CA 1.525 55.522 54.000 -0.005 0.000 0.842 174 D CB -0.248 40.547 40.800 -0.009 0.000 0.948 174 D HN 0.455 nan 8.370 nan 0.000 0.472 175 A N -0.553 122.271 122.820 0.006 0.000 2.168 175 A HA 0.318 4.629 4.320 -0.015 0.000 0.215 175 A C 1.804 179.398 177.584 0.017 0.000 1.152 175 A CA 1.573 53.617 52.037 0.012 0.000 0.716 175 A CB 0.025 19.036 19.000 0.018 0.000 0.794 175 A HN 0.314 nan 8.150 nan 0.000 0.465 176 G N -2.891 105.917 108.800 0.014 0.000 2.370 176 G HA2 0.260 4.210 3.960 -0.015 0.000 0.174 176 G HA3 0.260 4.210 3.960 -0.015 0.000 0.174 176 G C 0.297 175.208 174.900 0.018 0.000 1.002 176 G CA -0.047 45.065 45.100 0.020 0.000 0.730 176 G HN 1.326 nan 8.290 nan 0.000 0.497 177 A N 0.416 123.243 122.820 0.011 0.000 2.524 177 A HA 0.550 4.861 4.320 -0.015 0.000 0.250 177 A C 1.122 178.697 177.584 -0.014 0.000 1.078 177 A CA 0.994 53.032 52.037 0.002 0.000 0.761 177 A CB 0.075 19.076 19.000 0.002 0.000 1.012 177 A HN 0.325 nan 8.150 nan 0.000 0.500 178 N N 0.646 119.326 118.700 -0.033 0.000 2.409 178 N HA 0.044 4.775 4.740 -0.015 0.000 0.179 178 N C 0.541 176.017 175.510 -0.057 0.000 1.032 178 N CA 1.256 54.273 53.050 -0.055 0.000 0.898 178 N CB 0.072 38.498 38.487 -0.101 0.000 0.971 178 N HN 0.848 nan 8.380 nan 0.000 0.441 179 R N -1.517 118.950 120.500 -0.054 0.000 2.716 179 R HA 0.771 5.102 4.340 -0.015 0.000 0.271 179 R C -1.923 174.363 176.300 -0.024 0.000 1.028 179 R CA -1.099 54.980 56.100 -0.036 0.000 0.883 179 R CB 1.121 31.398 30.300 -0.039 0.000 1.250 179 R HN -0.133 nan 8.270 nan 0.000 0.465 180 A N 2.259 125.075 122.820 -0.007 0.000 2.331 180 A HA 0.717 5.027 4.320 -0.015 0.000 0.320 180 A C -0.711 176.871 177.584 -0.004 0.000 1.138 180 A CA -0.942 51.096 52.037 0.002 0.000 0.790 180 A CB 0.886 19.911 19.000 0.042 0.000 1.206 180 A HN 0.621 nan 8.150 nan 0.000 0.470 181 I N 2.455 122.997 120.570 -0.048 0.000 2.418 181 I HA 0.326 4.487 4.170 -0.015 0.000 0.287 181 I C 0.743 176.826 176.117 -0.057 0.000 1.008 181 I CA -0.505 60.748 61.300 -0.078 0.000 1.104 181 I CB 2.335 40.202 38.000 -0.221 0.000 1.264 181 I HN 0.789 nan 8.210 nan 0.000 0.438 182 T N 1.951 116.519 114.554 0.022 0.000 2.882 182 T HA 0.276 4.617 4.350 -0.015 0.000 0.287 182 T C -0.081 174.663 174.700 0.075 0.000 1.014 182 T CA -0.569 61.537 62.100 0.010 0.000 1.049 182 T CB 1.601 70.577 68.868 0.180 0.000 1.001 182 T HN 0.508 nan 8.240 nan 0.000 0.525 183 Q N 1.133 120.884 119.800 -0.083 0.000 2.454 183 Q HA 0.357 4.687 4.340 -0.015 0.000 0.247 183 Q C -0.256 175.791 176.000 0.079 0.000 1.028 183 Q CA -0.568 55.206 55.803 -0.049 0.000 0.910 183 Q CB -0.016 28.618 28.738 -0.172 0.000 1.276 183 Q HN 0.667 nan 8.270 nan 0.000 0.489 184 F N 1.431 121.408 119.950 0.044 0.000 2.485 184 F HA 0.578 5.094 4.527 -0.017 0.000 0.327 184 F C -0.331 175.368 175.800 -0.169 0.000 1.203 184 F CA -0.991 56.938 58.000 -0.118 0.000 1.295 184 F CB 0.241 39.107 39.000 -0.223 0.000 1.191 184 F HN 0.404 nan 8.300 nan 0.000 0.588 185 F N -1.833 117.971 119.950 -0.243 0.000 2.693 185 F HA 0.630 5.146 4.527 -0.019 0.000 0.309 185 F C -1.275 174.210 175.800 -0.525 0.000 1.129 185 F CA -1.830 55.968 58.000 -0.337 0.000 0.948 185 F CB 0.832 39.762 39.000 -0.117 0.000 1.315 185 F HN 0.436 nan 8.300 nan 0.000 0.447 186 F N -1.005 119.200 119.950 0.425 0.000 2.784 186 F HA 0.220 4.736 4.527 -0.019 0.000 0.323 186 F C 0.504 176.552 175.800 0.414 0.000 1.085 186 F CA -0.221 57.980 58.000 0.336 0.000 1.196 186 F CB 0.587 39.707 39.000 0.200 0.000 1.053 186 F HN 0.456 nan 8.300 nan 0.000 0.578 187 D N 1.274 121.989 120.400 0.526 0.000 2.441 187 D HA 0.155 4.786 4.640 -0.015 0.000 0.221 187 D C 1.210 177.739 176.300 0.382 0.000 1.156 187 D CA 0.275 54.515 54.000 0.400 0.000 0.896 187 D CB 1.367 42.323 40.800 0.259 0.000 1.028 187 D HN -0.052 nan 8.370 nan 0.000 0.509 188 V N 4.183 124.352 119.914 0.426 0.000 2.392 188 V HA -0.217 3.894 4.120 -0.015 0.000 0.249 188 V C 2.244 178.455 176.094 0.195 0.000 1.059 188 V CA 1.561 64.084 62.300 0.372 0.000 1.051 188 V CB -0.357 31.686 31.823 0.367 0.000 0.658 188 V HN 0.587 nan 8.190 nan 0.000 0.455 189 E N 0.101 120.405 120.200 0.173 0.000 2.118 189 E HA -0.192 4.149 4.350 -0.015 0.000 0.195 189 E C 2.410 179.037 176.600 0.044 0.000 0.992 189 E CA 1.550 58.016 56.400 0.109 0.000 0.804 189 E CB -0.201 29.565 29.700 0.110 0.000 0.741 189 E HN 0.568 nan 8.360 nan 0.000 0.458 190 S N 0.386 116.098 115.700 0.020 0.000 2.382 190 S HA -0.186 4.274 4.470 -0.015 0.000 0.228 190 S C 1.695 176.210 174.600 -0.142 0.000 1.027 190 S CA 1.130 59.303 58.200 -0.045 0.000 0.991 190 S CB -0.329 62.845 63.200 -0.043 0.000 0.823 190 S HN 0.402 nan 8.310 nan 0.000 0.469 191 Y N 2.231 122.270 120.300 -0.435 0.000 2.163 191 Y HA -0.020 4.518 4.550 -0.020 0.000 0.288 191 Y C 1.828 177.645 175.900 -0.138 0.000 1.136 191 Y CA 1.194 58.987 58.100 -0.513 0.000 1.147 191 Y CB -0.448 37.371 38.460 -1.067 0.000 0.987 191 Y HN 0.117 nan 8.280 nan 0.000 0.509 192 L N 0.040 121.188 121.223 -0.125 0.000 2.046 192 L HA -0.224 4.107 4.340 -0.015 0.000 0.208 192 L C 2.645 179.419 176.870 -0.160 0.000 1.077 192 L CA 1.625 56.391 54.840 -0.124 0.000 0.747 192 L CB -0.576 41.518 42.059 0.059 0.000 0.896 192 L HN 0.162 nan 8.230 nan 0.000 0.432 193 R N -0.761 119.687 120.500 -0.086 0.000 2.081 193 R HA -0.183 4.148 4.340 -0.015 0.000 0.235 193 R C 2.305 178.555 176.300 -0.083 0.000 1.131 193 R CA 1.589 57.653 56.100 -0.061 0.000 0.960 193 R CB -0.506 29.787 30.300 -0.012 0.000 0.856 193 R HN 0.209 nan 8.270 nan 0.000 0.436 194 F N 1.912 121.712 119.950 -0.250 0.000 2.134 194 F HA -0.166 4.350 4.527 -0.018 0.000 0.299 194 F C 2.546 178.170 175.800 -0.294 0.000 1.097 194 F CA 1.444 59.295 58.000 -0.250 0.000 1.264 194 F CB -0.160 38.675 39.000 -0.275 0.000 1.001 194 F HN -0.190 nan 8.300 nan 0.000 0.479 195 R N 0.278 120.511 120.500 -0.445 0.000 2.091 195 R HA -0.176 4.154 4.340 -0.015 0.000 0.238 195 R C 1.876 177.966 176.300 -0.350 0.000 1.136 195 R CA 2.064 57.878 56.100 -0.478 0.000 0.959 195 R CB -0.533 29.469 30.300 -0.496 0.000 0.856 195 R HN 0.255 nan 8.270 nan 0.000 0.437 196 D N 0.017 120.261 120.400 -0.261 0.000 2.117 196 D HA -0.124 4.507 4.640 -0.015 0.000 0.198 196 D C 1.959 178.134 176.300 -0.208 0.000 0.982 196 D CA 1.008 54.897 54.000 -0.185 0.000 0.828 196 D CB -0.118 40.609 40.800 -0.122 0.000 0.967 196 D HN 0.269 nan 8.370 nan 0.000 0.464 197 R N 0.071 120.418 120.500 -0.256 0.000 2.152 197 R HA -0.048 4.283 4.340 -0.015 0.000 0.232 197 R C 2.398 178.507 176.300 -0.319 0.000 1.117 197 R CA 0.554 56.505 56.100 -0.249 0.000 0.981 197 R CB -0.494 29.673 30.300 -0.221 0.000 0.870 197 R HN 0.242 nan 8.270 nan 0.000 0.451 198 C N 0.027 119.045 119.300 -0.470 0.000 2.440 198 C HA -0.034 4.417 4.460 -0.015 0.000 0.278 198 C C 2.744 177.590 174.990 -0.239 0.000 1.295 198 C CA 0.358 59.127 59.018 -0.415 0.000 1.738 198 C CB -0.576 26.861 27.740 -0.505 0.000 1.987 198 C HN 0.251 nan 8.230 nan 0.000 0.492 199 V N 0.734 120.525 119.914 -0.206 0.000 2.358 199 V HA -0.182 3.928 4.120 -0.015 0.000 0.246 199 V C 2.442 178.467 176.094 -0.114 0.000 1.047 199 V CA 2.338 64.556 62.300 -0.136 0.000 1.035 199 V CB -0.765 30.989 31.823 -0.115 0.000 0.658 199 V HN 0.550 nan 8.190 nan 0.000 0.452 200 S N 0.433 116.061 115.700 -0.121 0.000 2.419 200 S HA -0.134 4.327 4.470 -0.015 0.000 0.235 200 S C 1.930 176.478 174.600 -0.087 0.000 1.019 200 S CA 1.313 59.458 58.200 -0.093 0.000 0.982 200 S CB -0.358 62.788 63.200 -0.090 0.000 0.789 200 S HN 0.654 nan 8.310 nan 0.000 0.490 201 A N 0.179 122.934 122.820 -0.107 0.000 2.251 201 A HA 0.507 4.817 4.320 -0.015 0.000 0.209 201 A C 1.629 179.167 177.584 -0.077 0.000 1.187 201 A CA 0.711 52.694 52.037 -0.090 0.000 0.823 201 A CB -0.696 18.241 19.000 -0.106 0.000 0.846 201 A HN 0.843 nan 8.150 nan 0.000 0.486 202 G N -0.626 108.127 108.800 -0.079 0.000 2.143 202 G HA2 -0.227 3.723 3.960 -0.015 0.000 0.249 202 G HA3 -0.227 3.723 3.960 -0.015 0.000 0.249 202 G C 0.104 174.965 174.900 -0.065 0.000 0.981 202 G CA 0.229 45.291 45.100 -0.064 0.000 0.665 202 G HN 0.493 nan 8.290 nan 0.000 0.528 203 I N 1.796 122.316 120.570 -0.084 0.000 2.452 203 I HA 0.216 4.376 4.170 -0.015 0.000 0.287 203 I C 1.035 177.109 176.117 -0.071 0.000 1.079 203 I CA 0.238 61.492 61.300 -0.077 0.000 1.387 203 I CB 0.882 38.822 38.000 -0.101 0.000 1.404 203 I HN 0.258 nan 8.210 nan 0.000 0.522 204 D N 5.584 125.953 120.400 -0.051 0.000 2.368 204 D HA 0.029 4.659 4.640 -0.015 0.000 0.218 204 D C 0.240 176.517 176.300 -0.037 0.000 1.112 204 D CA -0.090 53.883 54.000 -0.044 0.000 0.834 204 D CB -0.105 40.674 40.800 -0.034 0.000 0.953 204 D HN 0.229 nan 8.370 nan 0.000 0.505 205 V N -2.323 117.568 119.914 -0.037 0.000 2.716 205 V HA 0.535 4.646 4.120 -0.015 0.000 0.304 205 V C 0.200 176.278 176.094 -0.027 0.000 1.053 205 V CA -1.174 61.109 62.300 -0.028 0.000 0.984 205 V CB 1.417 33.227 31.823 -0.022 0.000 1.021 205 V HN -0.181 nan 8.190 nan 0.000 0.467 206 E N 2.412 122.602 120.200 -0.016 0.000 2.392 206 E HA 0.316 4.656 4.350 -0.015 0.000 0.264 206 E C -0.516 176.091 176.600 0.012 0.000 1.024 206 E CA -0.300 56.096 56.400 -0.008 0.000 0.903 206 E CB 0.663 30.359 29.700 -0.007 0.000 0.963 206 E HN 0.613 nan 8.360 nan 0.000 0.432 207 I N 5.802 126.397 120.570 0.041 0.000 2.287 207 I HA 0.195 4.356 4.170 -0.015 0.000 0.290 207 I C 0.022 176.239 176.117 0.166 0.000 1.069 207 I CA -0.321 61.047 61.300 0.113 0.000 1.237 207 I CB -0.098 37.975 38.000 0.123 0.000 1.418 207 I HN 0.469 nan 8.210 nan 0.000 0.481 208 I N 9.004 129.621 120.570 0.077 0.000 2.396 208 I HA 0.165 4.326 4.170 -0.015 0.000 0.289 208 I C -1.853 174.257 176.117 -0.011 0.000 1.056 208 I CA -1.584 59.705 61.300 -0.019 0.000 1.365 208 I CB 0.958 38.931 38.000 -0.045 0.000 1.407 208 I HN 0.245 nan 8.210 nan 0.000 0.509 209 P HA 0.092 nan 4.420 nan 0.000 0.276 209 P C -0.124 177.091 177.300 -0.142 0.000 1.235 209 P CA -0.174 62.859 63.100 -0.112 0.000 0.772 209 P CB 0.936 32.402 31.700 -0.389 0.000 0.871 210 G N 4.629 113.405 108.800 -0.041 0.000 2.320 210 G HA2 0.448 4.399 3.960 -0.015 0.000 0.300 210 G HA3 0.448 4.399 3.960 -0.015 0.000 0.300 210 G C -0.276 174.505 174.900 -0.197 0.000 1.126 210 G CA -0.428 44.570 45.100 -0.169 0.000 0.896 210 G HN 0.393 nan 8.290 nan 0.000 0.436 211 I N 3.017 123.349 120.570 -0.396 0.000 2.336 211 I HA 0.250 4.411 4.170 -0.015 0.000 0.292 211 I C -0.491 175.636 176.117 0.018 0.000 0.991 211 I CA -0.957 60.171 61.300 -0.287 0.000 1.227 211 I CB 1.590 39.313 38.000 -0.462 0.000 1.366 211 I HN 0.265 nan 8.210 nan 0.000 0.466 212 L N 9.830 131.102 121.223 0.082 0.000 2.301 212 L HA 0.579 4.910 4.340 -0.015 0.000 0.278 212 L C -2.515 174.465 176.870 0.183 0.000 1.022 212 L CA -1.527 53.389 54.840 0.128 0.000 0.854 212 L CB 1.041 42.977 42.059 -0.204 0.000 1.226 212 L HN 0.254 nan 8.230 nan 0.000 0.429 213 P HA 0.171 nan 4.420 nan 0.000 0.271 213 P C -1.090 176.319 177.300 0.183 0.000 1.220 213 P CA -0.106 63.127 63.100 0.222 0.000 0.768 213 P CB 1.087 32.907 31.700 0.201 0.000 0.848 214 V N 3.197 123.235 119.914 0.206 0.000 2.347 214 V HA 0.198 4.308 4.120 -0.015 0.000 0.280 214 V C 1.088 177.276 176.094 0.156 0.000 1.021 214 V CA 0.284 62.655 62.300 0.118 0.000 0.847 214 V CB 1.053 32.882 31.823 0.010 0.000 0.990 214 V HN 0.709 nan 8.190 nan 0.000 0.444 215 S N 2.551 118.304 115.700 0.089 0.000 2.575 215 S HA 0.172 4.633 4.470 -0.015 0.000 0.230 215 S C 0.676 175.315 174.600 0.065 0.000 1.062 215 S CA -0.180 58.093 58.200 0.121 0.000 0.913 215 S CB 0.165 63.420 63.200 0.091 0.000 0.837 215 S HN 0.576 nan 8.310 nan 0.000 0.487 216 N N 0.749 119.432 118.700 -0.029 0.000 2.621 216 N HA 0.331 5.062 4.740 -0.015 0.000 0.237 216 N C -0.279 175.103 175.510 -0.213 0.000 0.997 216 N CA -0.713 52.286 53.050 -0.086 0.000 0.918 216 N CB 0.628 39.053 38.487 -0.103 0.000 1.122 216 N HN 0.193 nan 8.380 nan 0.000 0.510 217 F N 4.106 123.800 119.950 -0.426 0.000 2.186 217 F HA 0.053 4.571 4.527 -0.016 0.000 0.299 217 F C 1.775 177.331 175.800 -0.407 0.000 1.090 217 F CA 1.408 59.026 58.000 -0.638 0.000 1.307 217 F CB 0.310 38.773 39.000 -0.895 0.000 1.019 217 F HN 0.405 nan 8.300 nan 0.000 0.489 218 K N -0.120 120.090 120.400 -0.317 0.000 2.063 218 K HA -0.287 4.024 4.320 -0.015 0.000 0.208 218 K C 2.201 178.511 176.600 -0.482 0.000 1.048 218 K CA 1.925 58.000 56.287 -0.353 0.000 0.928 218 K CB -0.423 31.970 32.500 -0.179 0.000 0.713 218 K HN 0.437 nan 8.250 nan 0.000 0.442 219 Q N 0.463 119.971 119.800 -0.486 0.000 2.046 219 Q HA -0.145 4.186 4.340 -0.015 0.000 0.200 219 Q C 2.053 177.481 176.000 -0.954 0.000 0.975 219 Q CA 1.480 56.864 55.803 -0.698 0.000 0.836 219 Q CB -0.091 28.290 28.738 -0.594 0.000 0.896 219 Q HN 0.334 nan 8.270 nan 0.000 0.428 220 A N 0.850 123.252 122.820 -0.696 0.000 1.933 220 A HA -0.179 4.132 4.320 -0.015 0.000 0.218 220 A C 2.269 179.600 177.584 -0.421 0.000 1.175 220 A CA 2.180 53.924 52.037 -0.488 0.000 0.628 220 A CB -1.023 17.739 19.000 -0.396 0.000 0.814 220 A HN 0.483 nan 8.150 nan 0.000 0.444 221 K N 0.441 120.408 120.400 -0.721 0.000 2.147 221 K HA -0.114 4.197 4.320 -0.015 0.000 0.205 221 K C 1.984 178.409 176.600 -0.293 0.000 1.049 221 K CA 1.871 57.809 56.287 -0.582 0.000 0.936 221 K CB -0.627 31.372 32.500 -0.835 0.000 0.722 221 K HN 0.687 nan 8.250 nan 0.000 0.446 222 K N -0.946 119.248 120.400 -0.344 0.000 2.062 222 K HA 0.103 4.414 4.320 -0.015 0.000 0.205 222 K C 2.093 178.686 176.600 -0.012 0.000 1.051 222 K CA 1.395 57.555 56.287 -0.212 0.000 0.941 222 K CB -0.237 32.081 32.500 -0.303 0.000 0.719 222 K HN 0.475 nan 8.250 nan 0.000 0.440 223 F N 1.241 121.164 119.950 -0.045 0.000 2.102 223 F HA -0.245 4.272 4.527 -0.017 0.000 0.298 223 F C 2.677 178.591 175.800 0.190 0.000 1.105 223 F CA 0.427 58.472 58.000 0.074 0.000 1.239 223 F CB -0.281 38.769 39.000 0.085 0.000 0.991 223 F HN 0.092 nan 8.300 nan 0.000 0.474 224 A N 0.294 123.387 122.820 0.454 0.000 1.883 224 A HA -0.235 4.076 4.320 -0.015 0.000 0.217 224 A C 1.739 179.388 177.584 0.108 0.000 1.186 224 A CA 2.219 54.447 52.037 0.317 0.000 0.624 224 A CB -0.844 18.352 19.000 0.325 0.000 0.822 224 A HN 0.273 nan 8.150 nan 0.000 0.444 225 D N -0.616 119.819 120.400 0.058 0.000 2.144 225 D HA -0.108 4.523 4.640 -0.015 0.000 0.199 225 D C 1.853 178.153 176.300 0.001 0.000 0.984 225 D CA 1.054 55.059 54.000 0.009 0.000 0.834 225 D CB -0.245 40.542 40.800 -0.021 0.000 0.955 225 D HN 0.301 nan 8.370 nan 0.000 0.465 226 M N -0.011 119.604 119.600 0.025 0.000 2.492 226 M HA 0.002 4.472 4.480 -0.015 0.000 0.262 226 M C 1.465 177.738 176.300 -0.046 0.000 1.090 226 M CA 0.936 56.236 55.300 0.001 0.000 1.110 226 M CB -0.546 32.078 32.600 0.040 0.000 1.407 226 M HN 0.053 nan 8.290 nan 0.000 0.470 227 T N -4.141 110.384 114.554 -0.048 0.000 3.085 227 T HA 0.183 4.523 4.350 -0.015 0.000 0.264 227 T C 0.725 175.329 174.700 -0.161 0.000 1.019 227 T CA -0.239 61.779 62.100 -0.136 0.000 0.910 227 T CB -0.021 68.751 68.868 -0.160 0.000 1.059 227 T HN 0.314 nan 8.240 nan 0.000 0.542 228 N N 0.528 119.165 118.700 -0.105 0.000 2.776 228 N HA -0.130 4.601 4.740 -0.015 0.000 0.250 228 N C -0.610 174.855 175.510 -0.075 0.000 1.112 228 N CA 0.368 53.367 53.050 -0.086 0.000 0.733 228 N CB -1.519 36.899 38.487 -0.115 0.000 1.097 228 N HN 0.432 nan 8.380 nan 0.000 0.558 229 V N 1.374 121.241 119.914 -0.078 0.000 2.432 229 V HA 0.240 4.351 4.120 -0.015 0.000 0.275 229 V C 1.162 177.304 176.094 0.080 0.000 1.043 229 V CA -0.452 61.812 62.300 -0.060 0.000 0.925 229 V CB 1.565 33.238 31.823 -0.250 0.000 0.985 229 V HN 0.130 nan 8.190 nan 0.000 0.466 230 R N 4.650 125.214 120.500 0.107 0.000 2.390 230 R HA 0.462 4.793 4.340 -0.015 0.000 0.291 230 R C -0.812 175.621 176.300 0.222 0.000 1.070 230 R CA -0.367 55.813 56.100 0.133 0.000 1.014 230 R CB 0.525 30.888 30.300 0.104 0.000 1.007 230 R HN 0.663 nan 8.270 nan 0.000 0.466 231 I N 7.319 127.978 120.570 0.148 0.000 2.328 231 I HA 0.271 4.432 4.170 -0.015 0.000 0.287 231 I C -1.901 174.188 176.117 -0.048 0.000 1.012 231 I CA -2.427 58.924 61.300 0.084 0.000 1.195 231 I CB 1.735 39.765 38.000 0.049 0.000 1.350 231 I HN 0.473 nan 8.210 nan 0.000 0.464 232 P HA 0.003 nan 4.420 nan 0.000 0.267 232 P C 0.585 177.674 177.300 -0.351 0.000 1.201 232 P CA 0.023 62.947 63.100 -0.295 0.000 0.775 232 P CB 0.859 32.202 31.700 -0.596 0.000 0.854 233 A N 3.597 126.330 122.820 -0.146 0.000 1.940 233 A HA -0.165 4.146 4.320 -0.015 0.000 0.219 233 A C 1.911 179.461 177.584 -0.057 0.000 1.176 233 A CA 1.576 53.580 52.037 -0.056 0.000 0.631 233 A CB -1.524 17.502 19.000 0.042 0.000 0.814 233 A HN 0.869 nan 8.150 nan 0.000 0.446 234 W N -1.052 120.274 121.300 0.043 0.000 2.374 234 W HA -0.123 4.539 4.660 0.002 0.000 0.288 234 W C 1.888 178.404 176.519 -0.005 0.000 1.218 234 W CA 1.203 58.557 57.345 0.015 0.000 1.245 234 W CB -0.865 28.608 29.460 0.021 0.000 1.126 234 W HN 0.374 nan 8.180 nan 0.000 0.545 235 M N 1.941 121.073 119.600 -0.780 0.000 2.156 235 M HA -0.027 4.444 4.480 -0.015 0.000 0.264 235 M C 2.597 178.732 176.300 -0.274 0.000 1.067 235 M CA 2.405 57.313 55.300 -0.653 0.000 1.131 235 M CB -0.405 31.593 32.600 -1.003 0.000 1.368 235 M HN -0.012 nan 8.290 nan 0.000 0.416 236 A N -0.066 122.614 122.820 -0.234 0.000 1.908 236 A HA -0.241 4.070 4.320 -0.015 0.000 0.218 236 A C 2.102 179.578 177.584 -0.180 0.000 1.181 236 A CA 1.847 53.778 52.037 -0.177 0.000 0.627 236 A CB -0.996 17.997 19.000 -0.011 0.000 0.818 236 A HN 0.686 nan 8.150 nan 0.000 0.445 237 Q N -1.173 118.573 119.800 -0.090 0.000 2.167 237 Q HA -0.123 4.207 4.340 -0.015 0.000 0.202 237 Q C 1.998 177.940 176.000 -0.095 0.000 0.970 237 Q CA 1.202 56.974 55.803 -0.053 0.000 0.855 237 Q CB -0.191 28.556 28.738 0.015 0.000 0.911 237 Q HN 0.585 nan 8.270 nan 0.000 0.438 238 M N -0.726 118.804 119.600 -0.116 0.000 2.159 238 M HA -0.129 4.341 4.480 -0.015 0.000 0.263 238 M C 1.332 177.361 176.300 -0.451 0.000 1.063 238 M CA 1.296 56.456 55.300 -0.234 0.000 1.110 238 M CB -0.497 31.977 32.600 -0.210 0.000 1.374 238 M HN 0.157 nan 8.290 nan 0.000 0.411 239 F N -0.361 119.338 119.950 -0.419 0.000 2.749 239 F HA 0.055 4.572 4.527 -0.016 0.000 0.300 239 F C 0.718 176.309 175.800 -0.349 0.000 1.103 239 F CA -0.660 57.038 58.000 -0.503 0.000 1.342 239 F CB -0.074 38.258 39.000 -1.114 0.000 1.098 239 F HN 0.076 nan 8.300 nan 0.000 0.586 240 D N -0.097 120.223 120.400 -0.133 0.000 2.493 240 D HA 0.297 4.928 4.640 -0.015 0.000 0.240 240 D C 1.216 177.494 176.300 -0.036 0.000 1.142 240 D CA 1.577 55.540 54.000 -0.061 0.000 0.872 240 D CB 0.653 41.423 40.800 -0.049 0.000 1.173 240 D HN 0.377 nan 8.370 nan 0.000 0.467 241 G N 2.784 111.581 108.800 -0.005 0.000 2.179 241 G HA2 -0.247 3.704 3.960 -0.015 0.000 0.260 241 G HA3 -0.247 3.704 3.960 -0.015 0.000 0.260 241 G C 0.800 175.703 174.900 0.006 0.000 0.977 241 G CA 0.415 45.514 45.100 -0.002 0.000 0.641 241 G HN 0.521 nan 8.290 nan 0.000 0.533 242 L N 0.345 121.584 121.223 0.026 0.000 2.769 242 L HA 0.246 4.577 4.340 -0.015 0.000 0.240 242 L C 1.623 178.533 176.870 0.067 0.000 1.163 242 L CA -0.118 54.749 54.840 0.045 0.000 0.962 242 L CB 0.124 42.221 42.059 0.063 0.000 1.258 242 L HN -0.043 nan 8.230 nan 0.000 0.513 243 D N 1.134 121.569 120.400 0.059 0.000 2.172 243 D HA -0.207 4.424 4.640 -0.015 0.000 0.196 243 D C 0.916 177.237 176.300 0.035 0.000 0.999 243 D CA 1.536 55.567 54.000 0.052 0.000 0.856 243 D CB 0.138 40.959 40.800 0.036 0.000 0.934 243 D HN 0.383 nan 8.370 nan 0.000 0.453 244 D N 0.044 120.460 120.400 0.026 0.000 2.501 244 D HA 0.012 4.642 4.640 -0.015 0.000 0.226 244 D C -0.317 175.994 176.300 0.018 0.000 1.198 244 D CA -0.053 53.958 54.000 0.018 0.000 0.830 244 D CB 0.644 41.450 40.800 0.011 0.000 1.014 244 D HN 0.034 nan 8.370 nan 0.000 0.496 245 D N 0.698 121.114 120.400 0.027 0.000 2.441 245 D HA 0.282 4.913 4.640 -0.015 0.000 0.287 245 D C 1.083 177.404 176.300 0.035 0.000 1.198 245 D CA -0.570 53.443 54.000 0.022 0.000 0.894 245 D CB 0.838 41.646 40.800 0.013 0.000 1.070 245 D HN -0.045 nan 8.370 nan 0.000 0.499 246 A N 2.368 125.208 122.820 0.033 0.000 1.933 246 A HA -0.125 4.185 4.320 -0.015 0.000 0.218 246 A C 2.041 179.649 177.584 0.040 0.000 1.175 246 A CA 2.229 54.291 52.037 0.042 0.000 0.628 246 A CB -0.614 18.404 19.000 0.029 0.000 0.814 246 A HN 0.506 nan 8.150 nan 0.000 0.444 247 E N -0.751 119.463 120.200 0.023 0.000 2.038 247 E HA -0.197 4.144 4.350 -0.015 0.000 0.195 247 E C 2.049 178.657 176.600 0.013 0.000 1.000 247 E CA 2.094 58.503 56.400 0.015 0.000 0.803 247 E CB -1.756 27.946 29.700 0.004 0.000 0.750 247 E HN 0.612 nan 8.360 nan 0.000 0.448 248 T N 0.123 114.680 114.554 0.005 0.000 2.788 248 T HA -0.116 4.224 4.350 -0.015 0.000 0.268 248 T C 2.144 176.837 174.700 -0.011 0.000 1.044 248 T CA 1.130 63.221 62.100 -0.016 0.000 1.139 248 T CB -0.209 68.641 68.868 -0.031 0.000 0.867 248 T HN 0.396 nan 8.240 nan 0.000 0.454 249 R N 0.931 121.461 120.500 0.050 0.000 2.091 249 R HA -0.066 4.265 4.340 -0.015 0.000 0.238 249 R C 2.583 178.982 176.300 0.165 0.000 1.136 249 R CA 1.269 57.465 56.100 0.159 0.000 0.959 249 R CB -0.235 30.220 30.300 0.257 0.000 0.856 249 R HN 0.344 nan 8.270 nan 0.000 0.437 250 K N 1.133 121.596 120.400 0.105 0.000 2.057 250 K HA -0.114 4.197 4.320 -0.015 0.000 0.207 250 K C 2.115 178.754 176.600 0.064 0.000 1.049 250 K CA 1.121 57.463 56.287 0.092 0.000 0.931 250 K CB -0.008 32.526 32.500 0.057 0.000 0.714 250 K HN 0.126 nan 8.250 nan 0.000 0.440 251 L N 0.484 121.723 121.223 0.025 0.000 2.056 251 L HA -0.153 4.178 4.340 -0.015 0.000 0.207 251 L C 2.426 179.288 176.870 -0.013 0.000 1.078 251 L CA 0.760 55.602 54.840 0.004 0.000 0.749 251 L CB -0.390 41.660 42.059 -0.015 0.000 0.901 251 L HN 0.032 nan 8.230 nan 0.000 0.433 252 V N 0.332 120.206 119.914 -0.067 0.000 2.358 252 V HA -0.188 3.923 4.120 -0.015 0.000 0.246 252 V C 2.633 178.691 176.094 -0.060 0.000 1.047 252 V CA 2.016 64.220 62.300 -0.161 0.000 1.035 252 V CB -1.111 30.450 31.823 -0.436 0.000 0.658 252 V HN 0.559 nan 8.190 nan 0.000 0.452 253 G N -0.543 108.308 108.800 0.086 0.000 2.422 253 G HA2 -0.188 3.763 3.960 -0.015 0.000 0.218 253 G HA3 -0.188 3.763 3.960 -0.015 0.000 0.218 253 G C 1.754 176.771 174.900 0.195 0.000 1.146 253 G CA 1.006 46.277 45.100 0.285 0.000 0.769 253 G HN 0.600 nan 8.290 nan 0.000 0.547 254 A N 0.976 123.873 122.820 0.127 0.000 1.898 254 A HA -0.097 4.214 4.320 -0.015 0.000 0.216 254 A C 2.155 179.796 177.584 0.095 0.000 1.181 254 A CA 1.787 53.887 52.037 0.105 0.000 0.620 254 A CB -0.664 18.377 19.000 0.069 0.000 0.819 254 A HN 0.491 nan 8.150 nan 0.000 0.442 255 N N 0.062 118.804 118.700 0.070 0.000 2.069 255 N HA -0.165 4.565 4.740 -0.015 0.000 0.191 255 N C 1.810 177.379 175.510 0.097 0.000 1.031 255 N CA 1.770 54.853 53.050 0.055 0.000 0.852 255 N CB -0.217 38.279 38.487 0.015 0.000 1.018 255 N HN 0.527 nan 8.380 nan 0.000 0.423 256 I N 1.188 121.850 120.570 0.152 0.000 2.179 256 I HA -0.232 3.929 4.170 -0.015 0.000 0.242 256 I C 2.594 178.861 176.117 0.251 0.000 1.088 256 I CA 1.229 62.681 61.300 0.254 0.000 1.357 256 I CB -0.350 37.867 38.000 0.362 0.000 1.051 256 I HN 0.201 nan 8.210 nan 0.000 0.409 257 A N 0.383 123.339 122.820 0.226 0.000 1.930 257 A HA -0.181 4.130 4.320 -0.015 0.000 0.217 257 A C 2.334 180.002 177.584 0.139 0.000 1.175 257 A CA 1.450 53.608 52.037 0.202 0.000 0.627 257 A CB -0.523 18.602 19.000 0.208 0.000 0.815 257 A HN 0.336 nan 8.150 nan 0.000 0.443 258 M N -0.934 118.731 119.600 0.109 0.000 2.175 258 M HA -0.126 4.345 4.480 -0.015 0.000 0.264 258 M C 1.757 178.095 176.300 0.064 0.000 1.063 258 M CA 1.559 56.898 55.300 0.066 0.000 1.119 258 M CB -0.370 32.261 32.600 0.052 0.000 1.377 258 M HN 0.307 nan 8.290 nan 0.000 0.415 259 D N 0.443 120.893 120.400 0.084 0.000 2.117 259 D HA -0.117 4.514 4.640 -0.015 0.000 0.197 259 D C 1.952 178.319 176.300 0.113 0.000 0.987 259 D CA 1.366 55.414 54.000 0.079 0.000 0.829 259 D CB -0.009 40.832 40.800 0.068 0.000 0.961 259 D HN 0.282 nan 8.370 nan 0.000 0.460 260 M N -0.092 119.602 119.600 0.155 0.000 2.086 260 M HA -0.154 4.317 4.480 -0.015 0.000 0.261 260 M C 2.354 178.749 176.300 0.158 0.000 1.067 260 M CA 1.280 56.692 55.300 0.187 0.000 1.116 260 M CB -0.253 32.468 32.600 0.201 0.000 1.348 260 M HN 0.032 nan 8.290 nan 0.000 0.407 261 V N -1.676 118.287 119.914 0.082 0.000 2.667 261 V HA -0.177 3.934 4.120 -0.015 0.000 0.252 261 V C 2.055 178.176 176.094 0.046 0.000 1.065 261 V CA 1.814 64.115 62.300 0.002 0.000 1.083 261 V CB -1.018 30.597 31.823 -0.347 0.000 0.692 261 V HN 0.445 nan 8.190 nan 0.000 0.468 262 K N 0.563 120.993 120.400 0.049 0.000 2.057 262 K HA -0.027 4.284 4.320 -0.015 0.000 0.206 262 K C 2.055 178.715 176.600 0.100 0.000 1.050 262 K CA 2.079 58.401 56.287 0.058 0.000 0.935 262 K CB -0.310 32.217 32.500 0.045 0.000 0.715 262 K HN 0.563 nan 8.250 nan 0.000 0.439 263 I N 0.975 121.618 120.570 0.121 0.000 2.252 263 I HA -0.263 3.898 4.170 -0.015 0.000 0.245 263 I C 2.113 178.332 176.117 0.170 0.000 1.102 263 I CA 0.946 62.328 61.300 0.137 0.000 1.385 263 I CB -0.159 37.930 38.000 0.148 0.000 1.064 263 I HN 0.170 nan 8.210 nan 0.000 0.414 264 L N -0.224 121.129 121.223 0.217 0.000 2.046 264 L HA -0.215 4.115 4.340 -0.015 0.000 0.208 264 L C 2.754 179.773 176.870 0.247 0.000 1.077 264 L CA 1.355 56.341 54.840 0.244 0.000 0.747 264 L CB -0.581 41.662 42.059 0.307 0.000 0.896 264 L HN 0.243 nan 8.230 nan 0.000 0.432 265 S N -0.006 115.872 115.700 0.296 0.000 2.368 265 S HA -0.247 4.214 4.470 -0.015 0.000 0.225 265 S C 2.492 177.183 174.600 0.150 0.000 1.030 265 S CA 1.734 60.086 58.200 0.253 0.000 0.999 265 S CB -0.134 63.184 63.200 0.197 0.000 0.844 265 S HN 0.446 nan 8.310 nan 0.000 0.459 266 R N 1.071 121.646 120.500 0.125 0.000 2.120 266 R HA 0.101 4.432 4.340 -0.015 0.000 0.234 266 R C 1.803 178.158 176.300 0.091 0.000 1.123 266 R CA 1.648 57.804 56.100 0.093 0.000 0.975 266 R CB -1.265 29.085 30.300 0.083 0.000 0.866 266 R HN 0.534 nan 8.270 nan 0.000 0.446 267 E N -0.667 119.599 120.200 0.111 0.000 2.494 267 E HA 0.123 4.464 4.350 -0.015 0.000 0.193 267 E C 1.041 177.696 176.600 0.091 0.000 1.074 267 E CA 0.499 56.961 56.400 0.103 0.000 0.867 267 E CB 0.270 30.049 29.700 0.132 0.000 0.924 267 E HN 0.744 nan 8.360 nan 0.000 0.502 268 G N 0.276 109.128 108.800 0.086 0.000 2.179 268 G HA2 -0.269 3.682 3.960 -0.015 0.000 0.220 268 G HA3 -0.269 3.682 3.960 -0.015 0.000 0.220 268 G C 0.436 175.366 174.900 0.050 0.000 0.990 268 G CA 0.148 45.287 45.100 0.064 0.000 0.646 268 G HN 0.180 nan 8.290 nan 0.000 0.517 269 V N 1.161 121.104 119.914 0.048 0.000 2.521 269 V HA 0.348 4.459 4.120 -0.015 0.000 0.286 269 V C 1.144 177.198 176.094 -0.067 0.000 1.034 269 V CA 1.040 63.289 62.300 -0.084 0.000 1.045 269 V CB 1.339 33.008 31.823 -0.257 0.000 0.974 269 V HN 0.368 nan 8.190 nan 0.000 0.480 270 K N 2.618 122.955 120.400 -0.105 0.000 2.469 270 K HA 0.315 4.625 4.320 -0.015 0.000 0.204 270 K C -0.574 176.011 176.600 -0.025 0.000 1.047 270 K CA -0.192 56.104 56.287 0.015 0.000 1.072 270 K CB 0.704 33.224 32.500 0.034 0.000 0.863 270 K HN 0.675 nan 8.250 nan 0.000 0.530 271 D N 0.308 120.545 120.400 -0.272 0.000 2.863 271 D HA 0.309 4.940 4.640 -0.015 0.000 0.245 271 D C -1.077 174.895 176.300 -0.546 0.000 1.211 271 D CA -0.362 53.513 54.000 -0.209 0.000 0.888 271 D CB 1.681 42.404 40.800 -0.127 0.000 1.483 271 D HN -0.159 nan 8.370 nan 0.000 0.533 272 F N 0.666 120.527 119.950 -0.148 0.000 2.556 272 F HA 0.242 4.758 4.527 -0.020 0.000 0.314 272 F C -0.059 175.487 175.800 -0.423 0.000 1.106 272 F CA -0.855 56.945 58.000 -0.334 0.000 0.911 272 F CB 1.926 40.664 39.000 -0.437 0.000 1.190 272 F HN 0.293 nan 8.300 nan 0.000 0.448 273 H N 2.635 121.417 119.070 -0.481 0.000 2.511 273 H HA 0.559 5.105 4.556 -0.016 0.000 0.328 273 H C -1.612 173.275 175.328 -0.736 0.000 1.044 273 H CA -0.901 54.836 56.048 -0.518 0.000 1.212 273 H CB 0.689 30.217 29.762 -0.391 0.000 1.428 273 H HN 0.388 nan 8.280 nan 0.000 0.483 274 F N 4.796 124.333 119.950 -0.689 0.000 2.415 274 F HA 0.209 4.726 4.527 -0.017 0.000 0.348 274 F C -0.581 174.905 175.800 -0.524 0.000 1.119 274 F CA -0.665 57.064 58.000 -0.452 0.000 1.069 274 F CB 0.665 39.610 39.000 -0.091 0.000 1.124 274 F HN 0.563 nan 8.300 nan 0.000 0.472 275 Y N 1.819 122.093 120.300 -0.043 0.000 2.636 275 Y HA 0.115 4.655 4.550 -0.016 0.000 0.341 275 Y C 1.760 177.661 175.900 0.002 0.000 1.169 275 Y CA -0.771 57.296 58.100 -0.055 0.000 1.498 275 Y CB -0.060 38.379 38.460 -0.036 0.000 1.362 275 Y HN 0.689 nan 8.280 nan 0.000 0.494 276 T N -1.785 112.803 114.554 0.057 0.000 2.995 276 T HA -0.092 4.249 4.350 -0.015 0.000 0.269 276 T C 1.145 175.908 174.700 0.105 0.000 1.091 276 T CA 0.414 62.535 62.100 0.035 0.000 1.128 276 T CB -0.326 68.461 68.868 -0.135 0.000 0.891 276 T HN 0.686 nan 8.240 nan 0.000 0.492 277 L N 0.733 122.068 121.223 0.187 0.000 3.839 277 L HA -0.287 4.043 4.340 -0.015 0.000 0.416 277 L C 0.287 177.310 176.870 0.255 0.000 1.195 277 L CA 0.434 55.498 54.840 0.374 0.000 0.946 277 L CB -2.386 39.852 42.059 0.298 0.000 1.891 277 L HN 0.436 nan 8.230 nan 0.000 0.963 278 N N -1.343 117.399 118.700 0.071 0.000 2.909 278 N HA -0.169 4.561 4.740 -0.015 0.000 0.242 278 N C 0.304 175.813 175.510 -0.001 0.000 0.975 278 N CA 1.638 54.675 53.050 -0.022 0.000 0.921 278 N CB -0.537 37.697 38.487 -0.421 0.000 1.112 278 N HN 0.610 nan 8.380 nan 0.000 0.581 279 R N -0.275 120.244 120.500 0.032 0.000 2.532 279 R HA 0.706 5.036 4.340 -0.015 0.000 0.295 279 R C 0.973 177.262 176.300 -0.019 0.000 0.968 279 R CA 0.206 56.308 56.100 0.004 0.000 0.916 279 R CB 1.191 31.506 30.300 0.025 0.000 1.124 279 R HN 0.102 nan 8.270 nan 0.000 0.463 280 A N 1.698 124.485 122.820 -0.054 0.000 2.035 280 A HA -0.023 4.288 4.320 -0.015 0.000 0.208 280 A C 1.826 179.371 177.584 -0.066 0.000 1.206 280 A CA 0.268 52.249 52.037 -0.094 0.000 0.773 280 A CB -0.099 18.825 19.000 -0.128 0.000 0.878 280 A HN 0.919 nan 8.150 nan 0.000 0.469 281 E N 0.070 120.234 120.200 -0.060 0.000 2.068 281 E HA -0.291 4.049 4.350 -0.015 0.000 0.207 281 E C 1.990 178.597 176.600 0.011 0.000 1.032 281 E CA 2.206 58.583 56.400 -0.039 0.000 0.839 281 E CB -0.242 29.435 29.700 -0.038 0.000 0.758 281 E HN 0.649 nan 8.360 nan 0.000 0.457 282 M N -0.157 119.451 119.600 0.012 0.000 2.077 282 M HA -0.134 4.337 4.480 -0.015 0.000 0.261 282 M C 2.597 178.888 176.300 -0.015 0.000 1.070 282 M CA 1.390 56.706 55.300 0.028 0.000 1.125 282 M CB -0.173 32.463 32.600 0.061 0.000 1.339 282 M HN 0.022 nan 8.290 nan 0.000 0.409 283 S N -0.307 115.349 115.700 -0.075 0.000 2.382 283 S HA -0.186 4.274 4.470 -0.015 0.000 0.228 283 S C 1.748 176.168 174.600 -0.301 0.000 1.027 283 S CA 1.253 59.274 58.200 -0.299 0.000 0.991 283 S CB -0.546 62.475 63.200 -0.298 0.000 0.823 283 S HN 0.427 nan 8.310 nan 0.000 0.469 284 Y N 2.141 122.286 120.300 -0.259 0.000 2.145 284 Y HA -0.176 4.365 4.550 -0.015 0.000 0.286 284 Y C 2.430 178.266 175.900 -0.107 0.000 1.145 284 Y CA 1.262 59.249 58.100 -0.188 0.000 1.148 284 Y CB -0.586 37.779 38.460 -0.158 0.000 0.981 284 Y HN 0.236 nan 8.280 nan 0.000 0.507 285 A N 0.023 122.910 122.820 0.111 0.000 1.930 285 A HA -0.126 4.185 4.320 -0.015 0.000 0.217 285 A C 2.194 179.784 177.584 0.009 0.000 1.175 285 A CA 1.739 53.822 52.037 0.076 0.000 0.627 285 A CB -1.030 18.010 19.000 0.067 0.000 0.815 285 A HN 0.573 nan 8.150 nan 0.000 0.443 286 I N -0.764 119.771 120.570 -0.058 0.000 2.226 286 I HA -0.305 3.856 4.170 -0.015 0.000 0.245 286 I C 2.449 178.488 176.117 -0.130 0.000 1.100 286 I CA 0.976 62.238 61.300 -0.064 0.000 1.374 286 I CB -0.436 37.549 38.000 -0.024 0.000 1.057 286 I HN 0.360 nan 8.210 nan 0.000 0.413 287 C N -0.169 118.980 119.300 -0.251 0.000 2.425 287 C HA -0.223 4.228 4.460 -0.015 0.000 0.277 287 C C 2.827 177.710 174.990 -0.178 0.000 1.280 287 C CA 1.336 60.214 59.018 -0.233 0.000 1.744 287 C CB -1.325 26.252 27.740 -0.271 0.000 1.989 287 C HN 0.557 nan 8.230 nan 0.000 0.491 288 H N 1.380 120.296 119.070 -0.257 0.000 2.352 288 H HA -0.158 4.389 4.556 -0.016 0.000 0.299 288 H C 2.334 177.597 175.328 -0.109 0.000 1.097 288 H CA 2.557 58.490 56.048 -0.192 0.000 1.311 288 H CB -0.236 29.437 29.762 -0.149 0.000 1.377 288 H HN 0.564 nan 8.280 nan 0.000 0.504 289 T N -1.649 112.877 114.554 -0.046 0.000 2.881 289 T HA -0.112 4.229 4.350 -0.015 0.000 0.270 289 T C 1.877 176.505 174.700 -0.120 0.000 1.068 289 T CA 1.304 63.364 62.100 -0.066 0.000 1.131 289 T CB -0.416 68.450 68.868 -0.004 0.000 0.871 289 T HN 0.344 nan 8.240 nan 0.000 0.479 290 L N 0.676 121.815 121.223 -0.140 0.000 2.591 290 L HA 0.355 4.686 4.340 -0.015 0.000 0.228 290 L C 2.040 178.839 176.870 -0.118 0.000 1.133 290 L CA 0.416 55.180 54.840 -0.127 0.000 0.880 290 L CB -0.461 41.502 42.059 -0.160 0.000 1.033 290 L HN 0.622 nan 8.230 nan 0.000 0.450 291 G N -0.167 108.521 108.800 -0.187 0.000 2.159 291 G HA2 -0.257 3.694 3.960 -0.015 0.000 0.256 291 G HA3 -0.257 3.694 3.960 -0.015 0.000 0.256 291 G C 0.274 175.085 174.900 -0.148 0.000 0.977 291 G CA 0.104 45.094 45.100 -0.182 0.000 0.652 291 G HN 0.119 nan 8.290 nan 0.000 0.531 292 V N 1.961 121.788 119.914 -0.145 0.000 2.338 292 V HA 0.539 4.649 4.120 -0.015 0.000 0.255 292 V C 0.811 176.817 176.094 -0.148 0.000 1.082 292 V CA 0.090 62.327 62.300 -0.106 0.000 0.951 292 V CB 0.205 31.982 31.823 -0.078 0.000 1.102 292 V HN 0.463 nan 8.190 nan 0.000 0.489 293 R N 4.910 125.348 120.500 -0.102 0.000 2.867 293 R HA 0.645 4.976 4.340 -0.015 0.000 0.268 293 R C -2.450 173.842 176.300 -0.013 0.000 1.014 293 R CA -1.676 54.379 56.100 -0.075 0.000 0.946 293 R CB 1.525 31.807 30.300 -0.031 0.000 1.208 293 R HN 0.424 nan 8.270 nan 0.000 0.477 294 P HA 0.000 nan 4.420 nan 0.000 0.216 294 P CA 0.000 63.139 63.100 0.065 0.000 0.800 294 P CB 0.000 31.771 31.700 0.119 0.000 0.726