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 3lfz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFVRVMKIAQ NKKIVTVYPT TTIRKALMTM NENKYRRLPV VNAGNNKVVG DATA SEQUENCE IITSMDIVDF MGGGSKYNLI REKHERNFLA AINEPVREIM EENVITLKEN DATA SEQUENCE ADIDEAIETF LTKNVGGAPI VNDENQLISL ITERDVIRAL LDKIDENEVI DATA SEQUENCE DDYITRDVIV ATPGERLKDV ARTMVRNGFR RLPVVSEGRL VGIITSTDFI DATA SEQUENCE KLLGSDWAFN HMQTGNVREI TNVRMEEIMK RDVITAKEGD KLKKIAEIMV DATA SEQUENCE TNDIGALPVV DENLRIKGII TEKDVLKYFA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.331 176.300 0.052 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.554 32.600 -0.076 0.000 1.302 2 F N 1.618 121.573 119.950 0.007 0.000 2.363 2 F HA 0.736 5.294 4.527 0.052 0.000 0.366 2 F C -1.038 174.760 175.800 -0.003 0.000 1.083 2 F CA -0.882 57.118 58.000 -0.000 0.000 1.176 2 F CB 0.184 39.183 39.000 -0.002 0.000 1.432 2 F HN 0.056 nan 8.300 nan 0.000 0.482 3 V N 2.960 122.857 119.914 -0.029 0.000 2.398 3 V HA 0.456 4.607 4.120 0.052 0.000 0.286 3 V C 0.302 176.406 176.094 0.017 0.000 1.026 3 V CA -0.890 61.378 62.300 -0.053 0.000 0.868 3 V CB 1.321 33.090 31.823 -0.089 0.000 0.982 3 V HN 0.602 nan 8.190 nan 0.000 0.443 4 R N 2.500 123.022 120.500 0.037 0.000 2.522 4 R HA 0.110 4.481 4.340 0.052 0.000 0.284 4 R C 1.288 177.592 176.300 0.007 0.000 1.032 4 R CA 0.357 56.478 56.100 0.036 0.000 1.049 4 R CB 0.916 31.240 30.300 0.041 0.000 0.956 4 R HN 0.733 nan 8.270 nan 0.000 0.422 5 V N 1.901 121.815 119.914 0.000 0.000 2.332 5 V HA -0.304 3.847 4.120 0.052 0.000 0.248 5 V C 1.956 178.049 176.094 -0.002 0.000 1.055 5 V CA 1.443 63.738 62.300 -0.008 0.000 1.038 5 V CB -0.623 31.189 31.823 -0.018 0.000 0.651 5 V HN 0.693 nan 8.190 nan 0.000 0.450 6 M N 0.303 119.903 119.600 0.001 0.000 2.144 6 M HA -0.199 4.312 4.480 0.052 0.000 0.260 6 M C 2.128 178.428 176.300 -0.000 0.000 1.067 6 M CA 1.984 57.284 55.300 0.001 0.000 1.095 6 M CB -1.166 31.436 32.600 0.004 0.000 1.365 6 M HN 0.381 nan 8.290 nan 0.000 0.406 7 K N -0.101 120.299 120.400 -0.001 0.000 2.360 7 K HA -0.024 4.327 4.320 0.052 0.000 0.201 7 K C 1.658 178.253 176.600 -0.009 0.000 1.046 7 K CA 0.896 57.180 56.287 -0.006 0.000 0.940 7 K CB -0.142 32.352 32.500 -0.010 0.000 0.748 7 K HN 0.402 nan 8.250 nan 0.000 0.465 8 I N -0.706 119.859 120.570 -0.008 0.000 3.616 8 I HA 0.099 4.300 4.170 0.052 0.000 0.296 8 I C 0.550 176.665 176.117 -0.003 0.000 1.226 8 I CA -0.318 60.977 61.300 -0.008 0.000 1.394 8 I CB -0.045 37.950 38.000 -0.008 0.000 1.171 8 I HN -0.072 nan 8.210 nan 0.000 0.442 9 A N 2.170 124.990 122.820 -0.000 0.000 2.587 9 A HA -0.067 4.284 4.320 0.052 0.000 0.235 9 A C 0.290 177.869 177.584 -0.008 0.000 1.044 9 A CA 0.117 52.153 52.037 -0.002 0.000 0.754 9 A CB -0.282 18.716 19.000 -0.003 0.000 0.968 9 A HN 0.451 nan 8.150 nan 0.000 0.509 10 Q N 1.698 121.489 119.800 -0.015 0.000 2.388 10 Q HA -0.080 4.291 4.340 0.052 0.000 0.302 10 Q C 0.707 176.696 176.000 -0.019 0.000 1.149 10 Q CA 0.863 56.655 55.803 -0.018 0.000 1.014 10 Q CB -0.410 28.305 28.738 -0.040 0.000 1.072 10 Q HN 0.906 nan 8.270 nan 0.000 0.395 11 N N 1.638 120.334 118.700 -0.007 0.000 2.521 11 N HA -0.066 4.705 4.740 0.052 0.000 0.188 11 N C 0.333 175.842 175.510 -0.002 0.000 1.146 11 N CA -0.205 52.843 53.050 -0.004 0.000 0.893 11 N CB 0.331 38.818 38.487 -0.000 0.000 0.975 11 N HN 0.280 nan 8.380 nan 0.000 0.451 12 K N 1.487 121.887 120.400 0.000 0.000 2.336 12 K HA 0.045 4.396 4.320 0.052 0.000 0.262 12 K C -0.181 176.410 176.600 -0.014 0.000 0.992 12 K CA -0.043 56.248 56.287 0.007 0.000 0.927 12 K CB 0.622 33.140 32.500 0.029 0.000 0.956 12 K HN -0.104 nan 8.250 nan 0.000 0.495 13 K N 2.263 122.659 120.400 -0.006 0.000 2.270 13 K HA 0.252 4.604 4.320 0.052 0.000 0.276 13 K C -0.029 176.541 176.600 -0.050 0.000 1.023 13 K CA -0.475 55.800 56.287 -0.019 0.000 0.955 13 K CB 0.397 32.896 32.500 -0.002 0.000 0.975 13 K HN 0.381 nan 8.250 nan 0.000 0.471 14 I N 3.200 123.725 120.570 -0.075 0.000 2.441 14 I HA 0.081 4.282 4.170 0.052 0.000 0.287 14 I C 0.143 176.197 176.117 -0.105 0.000 1.049 14 I CA -0.740 60.480 61.300 -0.133 0.000 1.381 14 I CB 0.699 38.624 38.000 -0.125 0.000 1.409 14 I HN 0.148 nan 8.210 nan 0.000 0.523 15 V N 6.883 126.722 119.914 -0.126 0.000 2.521 15 V HA 0.253 4.404 4.120 0.052 0.000 0.286 15 V C 0.757 176.795 176.094 -0.093 0.000 1.034 15 V CA -0.049 62.219 62.300 -0.054 0.000 1.045 15 V CB 0.701 32.563 31.823 0.066 0.000 0.974 15 V HN 0.997 nan 8.190 nan 0.000 0.480 16 T N 2.363 116.842 114.554 -0.125 0.000 2.887 16 T HA 0.865 5.246 4.350 0.052 0.000 0.292 16 T C -0.493 174.015 174.700 -0.320 0.000 1.087 16 T CA -0.529 61.454 62.100 -0.195 0.000 1.009 16 T CB 1.971 70.715 68.868 -0.208 0.000 1.203 16 T HN 0.720 nan 8.240 nan 0.000 0.518 17 V N -1.392 118.305 119.914 -0.362 0.000 3.164 17 V HA 0.850 5.001 4.120 0.052 0.000 0.313 17 V C -1.567 174.181 176.094 -0.577 0.000 1.188 17 V CA -1.484 60.513 62.300 -0.504 0.000 1.058 17 V CB 1.023 32.718 31.823 -0.212 0.000 1.110 17 V HN 0.961 nan 8.190 nan 0.000 0.453 18 Y N -0.926 119.368 120.300 -0.009 0.000 2.528 18 Y HA 0.615 5.196 4.550 0.052 0.000 0.335 18 Y C -1.987 173.905 175.900 -0.014 0.000 1.093 18 Y CA -2.481 55.613 58.100 -0.009 0.000 1.134 18 Y CB 1.179 39.634 38.460 -0.007 0.000 1.253 18 Y HN 0.329 nan 8.280 nan 0.000 0.478 19 P HA -0.151 nan 4.420 nan 0.000 0.219 19 P C 1.054 178.389 177.300 0.058 0.000 1.146 19 P CA 2.183 65.325 63.100 0.069 0.000 0.808 19 P CB 0.007 31.741 31.700 0.057 0.000 0.779 20 T N -6.374 108.231 114.554 0.084 0.000 3.107 20 T HA 0.081 4.462 4.350 0.052 0.000 0.249 20 T C 0.697 175.435 174.700 0.062 0.000 1.096 20 T CA -0.010 62.123 62.100 0.054 0.000 1.012 20 T CB -1.190 67.699 68.868 0.035 0.000 0.977 20 T HN -0.064 nan 8.240 nan 0.000 0.527 21 T N 4.474 119.088 114.554 0.099 0.000 2.867 21 T HA 0.298 4.679 4.350 0.052 0.000 0.297 21 T C 0.805 175.510 174.700 0.009 0.000 0.989 21 T CA -0.037 62.107 62.100 0.073 0.000 1.159 21 T CB 0.705 69.612 68.868 0.066 0.000 0.928 21 T HN 0.644 nan 8.240 nan 0.000 0.538 22 T N 1.378 115.928 114.554 -0.006 0.000 2.855 22 T HA 0.215 4.596 4.350 0.052 0.000 0.314 22 T C 1.744 176.396 174.700 -0.080 0.000 1.077 22 T CA -0.739 61.333 62.100 -0.045 0.000 1.095 22 T CB 0.292 69.135 68.868 -0.042 0.000 0.987 22 T HN 0.458 nan 8.240 nan 0.000 0.546 23 I N 0.582 121.066 120.570 -0.144 0.000 2.194 23 I HA -0.196 4.005 4.170 0.052 0.000 0.246 23 I C 3.049 179.085 176.117 -0.134 0.000 1.093 23 I CA 1.716 62.891 61.300 -0.209 0.000 1.355 23 I CB -0.495 37.251 38.000 -0.423 0.000 1.046 23 I HN 0.769 nan 8.210 nan 0.000 0.413 24 R N 1.499 121.934 120.500 -0.108 0.000 2.097 24 R HA -0.291 4.080 4.340 0.052 0.000 0.236 24 R C 2.342 178.634 176.300 -0.013 0.000 1.135 24 R CA 2.346 58.420 56.100 -0.043 0.000 0.934 24 R CB -0.209 30.073 30.300 -0.029 0.000 0.846 24 R HN 0.089 nan 8.270 nan 0.000 0.431 25 K N 0.151 120.540 120.400 -0.018 0.000 2.097 25 K HA -0.058 4.293 4.320 0.052 0.000 0.206 25 K C 1.811 178.406 176.600 -0.009 0.000 1.049 25 K CA 1.635 57.920 56.287 -0.005 0.000 0.933 25 K CB -0.336 32.166 32.500 0.004 0.000 0.717 25 K HN 0.332 nan 8.250 nan 0.000 0.442 26 A N 0.694 123.498 122.820 -0.026 0.000 1.902 26 A HA -0.128 4.223 4.320 0.052 0.000 0.217 26 A C 2.209 179.789 177.584 -0.006 0.000 1.181 26 A CA 1.581 53.600 52.037 -0.029 0.000 0.623 26 A CB -0.704 18.263 19.000 -0.054 0.000 0.818 26 A HN 0.341 nan 8.150 nan 0.000 0.443 27 L N -1.462 119.764 121.223 0.005 0.000 2.017 27 L HA -0.236 4.136 4.340 0.052 0.000 0.208 27 L C 2.901 179.797 176.870 0.044 0.000 1.073 27 L CA 1.812 56.679 54.840 0.044 0.000 0.745 27 L CB -0.382 41.726 42.059 0.082 0.000 0.894 27 L HN 0.430 nan 8.230 nan 0.000 0.432 28 M N -1.170 118.449 119.600 0.032 0.000 2.108 28 M HA -0.205 4.306 4.480 0.052 0.000 0.261 28 M C 2.213 178.522 176.300 0.016 0.000 1.066 28 M CA 2.084 57.397 55.300 0.023 0.000 1.107 28 M CB -0.486 32.122 32.600 0.013 0.000 1.356 28 M HN 0.246 nan 8.290 nan 0.000 0.406 29 T N 0.325 114.887 114.554 0.013 0.000 2.708 29 T HA -0.136 4.245 4.350 0.052 0.000 0.266 29 T C 1.771 176.488 174.700 0.029 0.000 1.037 29 T CA 1.347 63.456 62.100 0.015 0.000 1.146 29 T CB -0.213 68.657 68.868 0.003 0.000 0.865 29 T HN 0.373 nan 8.240 nan 0.000 0.435 30 M N 1.019 120.639 119.600 0.033 0.000 2.080 30 M HA -0.149 4.362 4.480 0.052 0.000 0.260 30 M C 2.381 178.695 176.300 0.023 0.000 1.068 30 M CA 1.622 56.950 55.300 0.045 0.000 1.109 30 M CB -0.511 32.118 32.600 0.048 0.000 1.342 30 M HN 0.209 nan 8.290 nan 0.000 0.405 31 N N 0.180 118.892 118.700 0.020 0.000 2.080 31 N HA -0.147 4.624 4.740 0.052 0.000 0.189 31 N C 1.467 176.965 175.510 -0.020 0.000 1.036 31 N CA 1.398 54.452 53.050 0.008 0.000 0.846 31 N CB 0.052 38.553 38.487 0.023 0.000 1.015 31 N HN 0.301 nan 8.380 nan 0.000 0.423 32 E N -0.704 119.486 120.200 -0.017 0.000 2.150 32 E HA -0.062 4.319 4.350 0.052 0.000 0.193 32 E C 0.748 177.309 176.600 -0.065 0.000 0.985 32 E CA 0.898 57.279 56.400 -0.031 0.000 0.814 32 E CB -0.017 29.674 29.700 -0.014 0.000 0.752 32 E HN 0.474 nan 8.360 nan 0.000 0.466 33 N N 0.152 118.810 118.700 -0.071 0.000 2.280 33 N HA -0.005 4.766 4.740 0.052 0.000 0.192 33 N C 0.350 175.606 175.510 -0.424 0.000 1.109 33 N CA 0.314 53.262 53.050 -0.170 0.000 0.855 33 N CB 0.411 38.920 38.487 0.036 0.000 0.974 33 N HN 0.057 nan 8.380 nan 0.000 0.482 34 K N -0.568 119.690 120.400 -0.237 0.000 3.572 34 K HA -0.267 4.084 4.320 0.052 0.000 0.306 34 K C -1.155 175.327 176.600 -0.196 0.000 1.286 34 K CA 0.939 57.087 56.287 -0.232 0.000 1.010 34 K CB -1.666 30.657 32.500 -0.296 0.000 1.268 34 K HN 0.167 nan 8.250 nan 0.000 0.438 35 Y N 1.460 121.753 120.300 -0.012 0.000 2.531 35 Y HA 0.230 4.812 4.550 0.053 0.000 0.347 35 Y C 1.304 177.197 175.900 -0.012 0.000 1.024 35 Y CA -0.404 57.687 58.100 -0.015 0.000 1.306 35 Y CB 0.991 39.441 38.460 -0.018 0.000 1.149 35 Y HN 0.045 nan 8.280 nan 0.000 0.527 36 R N 1.845 122.434 120.500 0.147 0.000 2.363 36 R HA 0.157 4.528 4.340 0.052 0.000 0.236 36 R C 0.003 176.342 176.300 0.066 0.000 0.966 36 R CA 0.044 56.192 56.100 0.081 0.000 1.100 36 R CB 0.019 30.347 30.300 0.047 0.000 1.125 36 R HN 0.447 nan 8.270 nan 0.000 0.514 37 R N 0.386 120.931 120.500 0.074 0.000 2.518 37 R HA 0.311 4.682 4.340 0.052 0.000 0.296 37 R C -1.567 174.735 176.300 0.003 0.000 1.080 37 R CA -0.425 55.692 56.100 0.028 0.000 0.922 37 R CB 0.729 31.034 30.300 0.009 0.000 1.184 37 R HN 0.071 nan 8.270 nan 0.000 0.445 38 L N 6.115 127.334 121.223 -0.006 0.000 2.342 38 L HA 0.499 4.870 4.340 0.052 0.000 0.276 38 L C -2.282 174.560 176.870 -0.045 0.000 0.997 38 L CA -2.318 52.502 54.840 -0.033 0.000 0.838 38 L CB 2.134 44.175 42.059 -0.029 0.000 1.224 38 L HN 0.410 nan 8.230 nan 0.000 0.416 39 P HA 0.047 nan 4.420 nan 0.000 0.268 39 P C -0.623 176.635 177.300 -0.070 0.000 1.204 39 P CA -0.112 62.956 63.100 -0.052 0.000 0.768 39 P CB 0.869 32.536 31.700 -0.055 0.000 0.842 40 V N 4.881 124.766 119.914 -0.048 0.000 2.370 40 V HA 0.396 4.547 4.120 0.052 0.000 0.279 40 V C 0.619 176.702 176.094 -0.018 0.000 1.029 40 V CA -0.410 61.861 62.300 -0.049 0.000 0.870 40 V CB 1.243 33.052 31.823 -0.024 0.000 0.984 40 V HN 0.417 nan 8.190 nan 0.000 0.451 41 V N 1.902 121.810 119.914 -0.010 0.000 3.074 41 V HA 0.651 4.802 4.120 0.052 0.000 0.314 41 V C -0.290 175.902 176.094 0.162 0.000 1.117 41 V CA -1.231 61.100 62.300 0.053 0.000 1.014 41 V CB 1.951 33.797 31.823 0.038 0.000 1.057 41 V HN 0.779 nan 8.190 nan 0.000 0.438 42 N N 1.137 119.915 118.700 0.130 0.000 2.482 42 N HA 0.514 5.285 4.740 0.052 0.000 0.260 42 N C 1.204 176.814 175.510 0.166 0.000 1.236 42 N CA 0.101 53.230 53.050 0.131 0.000 0.938 42 N CB 1.452 39.975 38.487 0.060 0.000 1.128 42 N HN 0.978 nan 8.380 nan 0.000 0.448 43 A N 1.345 124.193 122.820 0.047 0.000 1.898 43 A HA 0.242 4.593 4.320 0.052 0.000 0.216 43 A C 1.266 178.831 177.584 -0.033 0.000 1.181 43 A CA 1.724 53.692 52.037 -0.115 0.000 0.620 43 A CB -0.838 17.905 19.000 -0.428 0.000 0.819 43 A HN 0.926 nan 8.150 nan 0.000 0.442 44 G N -0.630 108.157 108.800 -0.021 0.000 2.254 44 G HA2 -0.158 3.833 3.960 0.052 0.000 0.193 44 G HA3 -0.158 3.833 3.960 0.052 0.000 0.193 44 G C 0.185 175.090 174.900 0.009 0.000 1.233 44 G CA 0.235 45.330 45.100 -0.010 0.000 1.290 44 G HN 0.831 nan 8.290 nan 0.000 0.517 45 N N 0.622 119.334 118.700 0.021 0.000 2.184 45 N HA 0.162 4.933 4.740 0.052 0.000 0.206 45 N C 0.801 176.329 175.510 0.030 0.000 1.151 45 N CA 0.494 53.556 53.050 0.020 0.000 0.878 45 N CB 0.695 39.190 38.487 0.014 0.000 1.014 45 N HN 0.633 nan 8.380 nan 0.000 0.512 46 N N 0.919 119.647 118.700 0.048 0.000 2.829 46 N HA -0.144 4.627 4.740 0.052 0.000 0.250 46 N C -1.238 174.293 175.510 0.036 0.000 1.090 46 N CA 0.709 53.792 53.050 0.054 0.000 0.781 46 N CB -1.095 37.418 38.487 0.043 0.000 1.124 46 N HN 0.425 nan 8.380 nan 0.000 0.559 47 K N 0.115 120.535 120.400 0.033 0.000 2.368 47 K HA 0.262 4.614 4.320 0.052 0.000 0.282 47 K C -0.004 176.610 176.600 0.024 0.000 1.035 47 K CA -0.421 55.880 56.287 0.023 0.000 0.973 47 K CB 1.049 33.561 32.500 0.020 0.000 0.957 47 K HN -0.060 nan 8.250 nan 0.000 0.474 48 V N 4.781 124.703 119.914 0.014 0.000 2.450 48 V HA -0.060 4.091 4.120 0.052 0.000 0.281 48 V C 1.149 177.250 176.094 0.012 0.000 1.019 48 V CA 0.247 62.552 62.300 0.009 0.000 1.062 48 V CB 0.486 32.310 31.823 0.003 0.000 0.979 48 V HN 0.741 nan 8.190 nan 0.000 0.477 49 V N 2.153 122.076 119.914 0.015 0.000 3.605 49 V HA 0.764 4.915 4.120 0.052 0.000 0.284 49 V C 0.674 176.776 176.094 0.012 0.000 1.386 49 V CA 0.782 63.092 62.300 0.016 0.000 1.053 49 V CB 0.180 32.017 31.823 0.024 0.000 0.857 49 V HN 0.905 nan 8.190 nan 0.000 0.436 50 G N -0.446 108.358 108.800 0.007 0.000 2.550 50 G HA2 0.671 4.662 3.960 0.052 0.000 0.293 50 G HA3 0.671 4.662 3.960 0.052 0.000 0.293 50 G C -2.084 172.814 174.900 -0.004 0.000 1.402 50 G CA -0.248 44.854 45.100 0.003 0.000 0.784 50 G HN 0.363 nan 8.290 nan 0.000 0.482 51 I N -0.378 120.191 120.570 -0.003 0.000 2.752 51 I HA 0.767 4.968 4.170 0.052 0.000 0.295 51 I C -1.766 174.349 176.117 -0.004 0.000 1.219 51 I CA -1.161 60.136 61.300 -0.006 0.000 1.030 51 I CB 2.216 40.217 38.000 0.003 0.000 1.259 51 I HN 0.624 nan 8.210 nan 0.000 0.423 52 I N 6.449 127.014 120.570 -0.008 0.000 2.534 52 I HA 0.552 4.753 4.170 0.052 0.000 0.288 52 I C -0.527 175.595 176.117 0.008 0.000 1.077 52 I CA 0.133 61.431 61.300 -0.004 0.000 1.051 52 I CB 1.932 39.919 38.000 -0.022 0.000 1.234 52 I HN 0.745 nan 8.210 nan 0.000 0.425 53 T N 1.306 115.874 114.554 0.022 0.000 2.905 53 T HA 0.330 4.711 4.350 0.052 0.000 0.283 53 T C 1.133 175.862 174.700 0.049 0.000 1.031 53 T CA 0.057 62.177 62.100 0.033 0.000 1.002 53 T CB 1.441 70.328 68.868 0.032 0.000 1.200 53 T HN 0.625 nan 8.240 nan 0.000 0.560 54 S N 0.368 116.100 115.700 0.055 0.000 2.419 54 S HA -0.136 4.366 4.470 0.052 0.000 0.233 54 S C 2.017 176.672 174.600 0.092 0.000 1.016 54 S CA 0.626 58.871 58.200 0.075 0.000 0.974 54 S CB -0.720 62.514 63.200 0.058 0.000 0.786 54 S HN 0.569 nan 8.310 nan 0.000 0.492 55 M N 2.187 121.830 119.600 0.072 0.000 2.159 55 M HA -0.056 4.455 4.480 0.052 0.000 0.263 55 M C 1.445 177.807 176.300 0.103 0.000 1.063 55 M CA 1.328 56.676 55.300 0.081 0.000 1.110 55 M CB -1.232 31.402 32.600 0.056 0.000 1.374 55 M HN 0.378 nan 8.290 nan 0.000 0.411 56 D N 0.277 120.732 120.400 0.091 0.000 2.178 56 D HA -0.106 4.565 4.640 0.052 0.000 0.202 56 D C 1.973 178.369 176.300 0.160 0.000 0.974 56 D CA 0.989 55.050 54.000 0.102 0.000 0.841 56 D CB 0.083 40.918 40.800 0.058 0.000 0.953 56 D HN 0.282 nan 8.370 nan 0.000 0.478 57 I N 0.944 121.612 120.570 0.163 0.000 2.315 57 I HA -0.154 4.047 4.170 0.052 0.000 0.248 57 I C 2.556 178.872 176.117 0.332 0.000 1.117 57 I CA 0.594 62.050 61.300 0.259 0.000 1.404 57 I CB -1.090 37.042 38.000 0.219 0.000 1.071 57 I HN -0.105 nan 8.210 nan 0.000 0.419 58 V N 1.083 121.151 119.914 0.256 0.000 2.515 58 V HA -0.248 3.903 4.120 0.052 0.000 0.250 58 V C 2.382 178.596 176.094 0.199 0.000 1.058 58 V CA 1.835 64.289 62.300 0.257 0.000 1.064 58 V CB -0.571 31.417 31.823 0.276 0.000 0.675 58 V HN 0.397 nan 8.190 nan 0.000 0.461 59 D N 0.033 120.553 120.400 0.200 0.000 2.078 59 D HA -0.228 4.443 4.640 0.052 0.000 0.193 59 D C 2.068 178.517 176.300 0.249 0.000 0.990 59 D CA 1.508 55.617 54.000 0.182 0.000 0.827 59 D CB -0.184 40.717 40.800 0.169 0.000 0.975 59 D HN 0.368 nan 8.370 nan 0.000 0.451 60 F N 1.095 121.138 119.950 0.155 0.000 2.147 60 F HA -0.187 4.371 4.527 0.051 0.000 0.301 60 F C 2.403 178.386 175.800 0.305 0.000 1.084 60 F CA 1.491 59.616 58.000 0.208 0.000 1.268 60 F CB -0.381 38.717 39.000 0.164 0.000 1.009 60 F HN -0.043 nan 8.300 nan 0.000 0.486 61 M N -0.960 118.734 119.600 0.157 0.000 2.476 61 M HA 0.065 4.576 4.480 0.052 0.000 0.262 61 M C 1.658 177.821 176.300 -0.229 0.000 1.079 61 M CA 1.456 56.755 55.300 -0.002 0.000 1.104 61 M CB -0.203 32.418 32.600 0.034 0.000 1.409 61 M HN 0.469 nan 8.290 nan 0.000 0.467 62 G N -1.850 106.773 108.800 -0.295 0.000 3.658 62 G HA2 -0.090 3.901 3.960 0.052 0.000 0.220 62 G HA3 -0.090 3.901 3.960 0.052 0.000 0.220 62 G C 0.820 175.525 174.900 -0.326 0.000 0.917 62 G CA -0.159 44.480 45.100 -0.768 0.000 0.865 62 G HN 0.432 nan 8.290 nan 0.000 0.652 63 G N 0.017 108.757 108.800 -0.100 0.000 2.712 63 G HA2 0.520 4.511 3.960 0.052 0.000 0.212 63 G HA3 0.520 4.511 3.960 0.052 0.000 0.212 63 G C 0.811 175.725 174.900 0.023 0.000 1.142 63 G CA 1.328 46.418 45.100 -0.016 0.000 0.789 63 G HN 1.369 nan 8.290 nan 0.000 0.535 64 G N -1.095 107.741 108.800 0.060 0.000 2.753 64 G HA2 0.344 4.335 3.960 0.052 0.000 0.303 64 G HA3 0.344 4.335 3.960 0.052 0.000 0.303 64 G C 0.617 175.596 174.900 0.132 0.000 1.242 64 G CA 0.809 45.959 45.100 0.084 0.000 0.810 64 G HN -0.009 nan 8.290 nan 0.000 0.515 65 S N -0.837 114.932 115.700 0.115 0.000 2.447 65 S HA -0.038 4.463 4.470 0.052 0.000 0.233 65 S C 2.007 176.696 174.600 0.149 0.000 1.006 65 S CA 1.886 60.157 58.200 0.118 0.000 0.957 65 S CB -0.364 62.886 63.200 0.083 0.000 0.773 65 S HN 0.454 nan 8.310 nan 0.000 0.507 66 K N -0.434 120.077 120.400 0.185 0.000 2.365 66 K HA -0.041 4.310 4.320 0.052 0.000 0.199 66 K C 1.607 178.381 176.600 0.290 0.000 1.045 66 K CA 0.843 57.276 56.287 0.242 0.000 0.962 66 K CB -0.257 32.410 32.500 0.278 0.000 0.759 66 K HN 0.472 nan 8.250 nan 0.000 0.469 67 Y N 2.296 122.645 120.300 0.083 0.000 2.315 67 Y HA -0.220 4.360 4.550 0.051 0.000 0.288 67 Y C 1.308 177.201 175.900 -0.012 0.000 1.154 67 Y CA 1.303 59.386 58.100 -0.027 0.000 1.229 67 Y CB -0.282 38.160 38.460 -0.031 0.000 0.980 67 Y HN 0.059 nan 8.280 nan 0.000 0.540 68 N N 0.064 118.735 118.700 -0.049 0.000 2.520 68 N HA -0.118 4.653 4.740 0.052 0.000 0.185 68 N C 1.660 177.131 175.510 -0.066 0.000 1.068 68 N CA 0.760 53.735 53.050 -0.126 0.000 0.911 68 N CB -0.441 38.033 38.487 -0.022 0.000 0.961 68 N HN 0.404 nan 8.380 nan 0.000 0.446 69 L N 0.465 121.710 121.223 0.036 0.000 2.046 69 L HA -0.012 4.359 4.340 0.052 0.000 0.208 69 L C 1.631 178.572 176.870 0.118 0.000 1.077 69 L CA 1.412 56.340 54.840 0.147 0.000 0.747 69 L CB -0.322 41.915 42.059 0.296 0.000 0.896 69 L HN 0.124 nan 8.230 nan 0.000 0.432 70 I N -1.087 119.426 120.570 -0.094 0.000 2.141 70 I HA -0.249 3.952 4.170 0.052 0.000 0.236 70 I C 2.693 178.681 176.117 -0.215 0.000 1.071 70 I CA 1.328 62.521 61.300 -0.177 0.000 1.345 70 I CB -0.408 37.392 38.000 -0.333 0.000 1.066 70 I HN 0.174 nan 8.210 nan 0.000 0.406 71 R N 0.511 120.709 120.500 -0.504 0.000 2.091 71 R HA -0.173 4.198 4.340 0.052 0.000 0.238 71 R C 2.217 178.408 176.300 -0.182 0.000 1.136 71 R CA 1.507 57.359 56.100 -0.412 0.000 0.959 71 R CB 0.102 30.032 30.300 -0.618 0.000 0.856 71 R HN 0.320 nan 8.270 nan 0.000 0.437 72 E N 0.006 120.122 120.200 -0.141 0.000 2.048 72 E HA -0.091 4.290 4.350 0.052 0.000 0.193 72 E C 1.744 178.303 176.600 -0.068 0.000 0.956 72 E CA 0.670 57.022 56.400 -0.079 0.000 0.846 72 E CB -0.409 29.256 29.700 -0.058 0.000 0.827 72 E HN 0.157 nan 8.360 nan 0.000 0.466 73 K N 0.225 120.590 120.400 -0.059 0.000 2.113 73 K HA -0.154 4.197 4.320 0.052 0.000 0.208 73 K C 1.331 177.748 176.600 -0.304 0.000 1.047 73 K CA 1.367 57.562 56.287 -0.152 0.000 0.928 73 K CB 0.016 32.448 32.500 -0.113 0.000 0.716 73 K HN 0.204 nan 8.250 nan 0.000 0.446 74 H N -0.158 118.890 119.070 -0.037 0.000 2.528 74 H HA 0.117 4.704 4.556 0.052 0.000 0.282 74 H C -0.649 174.656 175.328 -0.038 0.000 1.097 74 H CA 0.030 56.061 56.048 -0.028 0.000 1.121 74 H CB 0.617 30.370 29.762 -0.014 0.000 1.590 74 H HN 0.256 nan 8.280 nan 0.000 0.553 75 E N 1.379 121.586 120.200 0.011 0.000 2.183 75 E HA -0.272 4.109 4.350 0.052 0.000 0.196 75 E C -0.002 176.600 176.600 0.004 0.000 1.364 75 E CA 0.304 56.698 56.400 -0.010 0.000 0.700 75 E CB -0.913 28.779 29.700 -0.013 0.000 1.106 75 E HN 0.527 nan 8.360 nan 0.000 0.347 76 R N -2.486 118.002 120.500 -0.020 0.000 3.989 76 R HA -0.230 4.141 4.340 0.052 0.000 0.377 76 R C -0.134 176.194 176.300 0.047 0.000 1.158 76 R CA 0.858 56.953 56.100 -0.008 0.000 1.035 76 R CB -1.664 28.639 30.300 0.006 0.000 1.557 76 R HN 0.340 nan 8.270 nan 0.000 0.551 77 N N 1.014 119.753 118.700 0.066 0.000 2.602 77 N HA 0.057 4.828 4.740 0.052 0.000 0.238 77 N C 0.525 176.087 175.510 0.087 0.000 1.084 77 N CA -0.338 52.764 53.050 0.087 0.000 0.952 77 N CB 0.168 38.705 38.487 0.083 0.000 1.244 77 N HN 0.152 nan 8.380 nan 0.000 0.512 78 F N 3.412 123.353 119.950 -0.015 0.000 2.202 78 F HA -0.150 4.409 4.527 0.054 0.000 0.301 78 F C 1.296 177.121 175.800 0.042 0.000 1.082 78 F CA 1.151 59.148 58.000 -0.006 0.000 1.313 78 F CB 0.249 39.252 39.000 0.005 0.000 1.024 78 F HN 0.436 nan 8.300 nan 0.000 0.495 79 L N -0.075 121.170 121.223 0.037 0.000 2.179 79 L HA 0.087 4.459 4.340 0.052 0.000 0.208 79 L C 2.573 179.388 176.870 -0.093 0.000 1.096 79 L CA 1.628 56.451 54.840 -0.028 0.000 0.779 79 L CB -1.439 40.666 42.059 0.077 0.000 0.922 79 L HN 0.195 nan 8.230 nan 0.000 0.443 80 A N -1.014 121.759 122.820 -0.078 0.000 1.930 80 A HA 0.012 4.363 4.320 0.052 0.000 0.215 80 A C 2.436 179.804 177.584 -0.359 0.000 1.176 80 A CA 1.255 53.230 52.037 -0.104 0.000 0.632 80 A CB -0.720 18.311 19.000 0.051 0.000 0.819 80 A HN 0.346 nan 8.150 nan 0.000 0.445 81 A N 0.860 123.393 122.820 -0.478 0.000 1.933 81 A HA -0.093 4.258 4.320 0.052 0.000 0.218 81 A C 2.001 179.425 177.584 -0.267 0.000 1.175 81 A CA 1.437 53.127 52.037 -0.578 0.000 0.628 81 A CB -0.847 18.024 19.000 -0.213 0.000 0.814 81 A HN 0.967 nan 8.150 nan 0.000 0.444 82 I N -3.656 116.752 120.570 -0.269 0.000 3.444 82 I HA -0.002 4.199 4.170 0.052 0.000 0.287 82 I C 1.006 177.010 176.117 -0.188 0.000 1.302 82 I CA 0.965 62.106 61.300 -0.265 0.000 1.368 82 I CB -0.373 37.405 38.000 -0.369 0.000 1.048 82 I HN -0.005 nan 8.210 nan 0.000 0.487 83 N N 1.413 120.015 118.700 -0.163 0.000 2.412 83 N HA 0.039 4.810 4.740 0.052 0.000 0.184 83 N C 0.347 175.811 175.510 -0.077 0.000 1.101 83 N CA 0.363 53.356 53.050 -0.094 0.000 0.881 83 N CB -0.062 38.391 38.487 -0.055 0.000 0.969 83 N HN 0.447 nan 8.380 nan 0.000 0.459 84 E N 1.894 122.029 120.200 -0.110 0.000 2.413 84 E HA 0.051 4.432 4.350 0.052 0.000 0.263 84 E C -2.131 174.429 176.600 -0.068 0.000 1.015 84 E CA -1.309 55.056 56.400 -0.058 0.000 0.916 84 E CB 0.295 29.967 29.700 -0.047 0.000 0.947 84 E HN 0.197 nan 8.360 nan 0.000 0.440 85 P HA -0.048 nan 4.420 nan 0.000 0.269 85 P C 0.974 178.241 177.300 -0.055 0.000 1.215 85 P CA 0.022 63.105 63.100 -0.029 0.000 0.780 85 P CB 0.838 32.536 31.700 -0.002 0.000 0.898 86 V N 3.456 123.337 119.914 -0.056 0.000 2.720 86 V HA -0.231 3.920 4.120 0.052 0.000 0.256 86 V C 2.647 178.710 176.094 -0.052 0.000 1.082 86 V CA 1.953 64.206 62.300 -0.079 0.000 1.101 86 V CB -1.077 30.706 31.823 -0.066 0.000 0.693 86 V HN 0.627 nan 8.190 nan 0.000 0.479 87 R N -0.393 120.094 120.500 -0.022 0.000 2.241 87 R HA -0.141 4.230 4.340 0.052 0.000 0.224 87 R C 1.665 177.962 176.300 -0.005 0.000 1.101 87 R CA 1.611 57.707 56.100 -0.006 0.000 0.995 87 R CB -0.490 29.815 30.300 0.008 0.000 0.870 87 R HN 0.445 nan 8.270 nan 0.000 0.463 88 E N 1.337 121.529 120.200 -0.014 0.000 2.274 88 E HA -0.092 4.289 4.350 0.052 0.000 0.194 88 E C 1.874 178.477 176.600 0.005 0.000 0.996 88 E CA 1.387 57.788 56.400 0.003 0.000 0.840 88 E CB 0.158 29.864 29.700 0.010 0.000 0.772 88 E HN 0.749 nan 8.360 nan 0.000 0.491 89 I N -2.815 117.736 120.570 -0.031 0.000 4.338 89 I HA 0.215 4.416 4.170 0.052 0.000 0.329 89 I C 0.912 177.023 176.117 -0.011 0.000 1.378 89 I CA -0.421 60.868 61.300 -0.017 0.000 1.170 89 I CB 0.072 38.022 38.000 -0.083 0.000 1.206 89 I HN -0.183 nan 8.210 nan 0.000 0.432 90 M N 0.888 120.478 119.600 -0.017 0.000 2.226 90 M HA 0.415 4.926 4.480 0.052 0.000 0.324 90 M C -0.331 175.974 176.300 0.009 0.000 1.112 90 M CA 0.418 55.713 55.300 -0.008 0.000 1.176 90 M CB 0.603 33.196 32.600 -0.012 0.000 1.430 90 M HN -0.048 nan 8.290 nan 0.000 0.462 91 E N 2.728 122.936 120.200 0.013 0.000 2.289 91 E HA 0.266 4.647 4.350 0.052 0.000 0.278 91 E C -0.749 175.860 176.600 0.015 0.000 1.032 91 E CA 0.008 56.419 56.400 0.018 0.000 0.854 91 E CB 1.042 30.756 29.700 0.022 0.000 1.046 91 E HN 0.679 nan 8.360 nan 0.000 0.409 92 E N 1.208 121.418 120.200 0.016 0.000 2.405 92 E HA 0.208 4.589 4.350 0.052 0.000 0.249 92 E C -0.151 176.458 176.600 0.015 0.000 1.028 92 E CA -1.046 55.363 56.400 0.015 0.000 0.897 92 E CB 0.611 30.320 29.700 0.015 0.000 1.262 92 E HN 0.291 nan 8.360 nan 0.000 0.442 93 N N 0.130 118.839 118.700 0.014 0.000 2.714 93 N HA -0.159 4.612 4.740 0.052 0.000 0.253 93 N C -1.345 174.174 175.510 0.015 0.000 1.024 93 N CA 0.177 53.235 53.050 0.014 0.000 0.726 93 N CB -1.250 37.246 38.487 0.014 0.000 0.908 93 N HN 0.248 nan 8.380 nan 0.000 0.542 94 V N 1.766 121.689 119.914 0.014 0.000 2.740 94 V HA 0.114 4.265 4.120 0.052 0.000 0.303 94 V C 1.569 177.673 176.094 0.018 0.000 1.054 94 V CA -0.100 62.210 62.300 0.017 0.000 1.106 94 V CB 0.728 32.559 31.823 0.014 0.000 0.957 94 V HN 0.251 nan 8.190 nan 0.000 0.486 95 I N 5.038 125.623 120.570 0.025 0.000 2.363 95 I HA 0.283 4.484 4.170 0.052 0.000 0.292 95 I C 0.685 176.816 176.117 0.023 0.000 1.075 95 I CA 0.300 61.614 61.300 0.025 0.000 1.333 95 I CB 0.622 38.644 38.000 0.037 0.000 1.415 95 I HN 0.864 nan 8.210 nan 0.000 0.502 96 T N 4.470 119.029 114.554 0.009 0.000 2.926 96 T HA 0.772 5.153 4.350 0.052 0.000 0.289 96 T C -0.543 174.148 174.700 -0.014 0.000 1.054 96 T CA -0.944 61.158 62.100 0.003 0.000 1.015 96 T CB 1.827 70.696 68.868 0.002 0.000 1.167 96 T HN 0.296 nan 8.240 nan 0.000 0.526 97 L N 1.270 122.482 121.223 -0.018 0.000 2.346 97 L HA 0.560 4.931 4.340 0.052 0.000 0.274 97 L C 0.222 177.080 176.870 -0.020 0.000 1.007 97 L CA -1.413 53.408 54.840 -0.032 0.000 0.818 97 L CB 1.918 43.946 42.059 -0.052 0.000 1.284 97 L HN 0.531 nan 8.230 nan 0.000 0.424 98 K N 1.718 122.106 120.400 -0.020 0.000 2.295 98 K HA 0.030 4.381 4.320 0.052 0.000 0.270 98 K C 1.029 177.622 176.600 -0.011 0.000 1.011 98 K CA -0.067 56.212 56.287 -0.013 0.000 0.953 98 K CB 0.919 33.411 32.500 -0.013 0.000 0.956 98 K HN 0.704 nan 8.250 nan 0.000 0.477 99 E N 1.125 121.320 120.200 -0.007 0.000 2.401 99 E HA -0.205 4.176 4.350 0.052 0.000 0.199 99 E C 0.591 177.191 176.600 -0.001 0.000 1.023 99 E CA 1.105 57.502 56.400 -0.004 0.000 0.859 99 E CB -0.101 29.598 29.700 -0.002 0.000 0.780 99 E HN 0.512 nan 8.360 nan 0.000 0.523 100 N N 1.288 119.987 118.700 -0.002 0.000 2.280 100 N HA 0.081 4.852 4.740 0.052 0.000 0.192 100 N C 0.276 175.788 175.510 0.004 0.000 1.109 100 N CA 0.270 53.322 53.050 0.003 0.000 0.855 100 N CB 0.292 38.778 38.487 -0.001 0.000 0.974 100 N HN 0.140 nan 8.380 nan 0.000 0.482 101 A N 0.751 123.567 122.820 -0.006 0.000 2.466 101 A HA 0.195 4.546 4.320 0.052 0.000 0.238 101 A C -0.182 177.399 177.584 -0.004 0.000 1.074 101 A CA 0.105 52.133 52.037 -0.015 0.000 0.774 101 A CB 0.251 19.229 19.000 -0.036 0.000 1.015 101 A HN 0.192 nan 8.150 nan 0.000 0.498 102 D N 0.210 120.609 120.400 -0.002 0.000 2.385 102 D HA 0.366 5.037 4.640 0.052 0.000 0.254 102 D C 1.425 177.712 176.300 -0.022 0.000 1.053 102 D CA -0.511 53.497 54.000 0.014 0.000 0.992 102 D CB 1.111 41.946 40.800 0.058 0.000 1.145 102 D HN 0.363 nan 8.370 nan 0.000 0.523 103 I N 0.640 121.199 120.570 -0.019 0.000 2.194 103 I HA -0.280 3.921 4.170 0.052 0.000 0.246 103 I C 1.484 177.573 176.117 -0.047 0.000 1.093 103 I CA 1.388 62.663 61.300 -0.041 0.000 1.355 103 I CB 0.169 38.142 38.000 -0.045 0.000 1.046 103 I HN 0.332 nan 8.210 nan 0.000 0.413 104 D N -0.094 120.297 120.400 -0.015 0.000 2.144 104 D HA -0.229 4.442 4.640 0.052 0.000 0.200 104 D C 1.947 178.226 176.300 -0.036 0.000 0.978 104 D CA 1.164 55.164 54.000 -0.000 0.000 0.833 104 D CB -0.138 40.680 40.800 0.031 0.000 0.961 104 D HN 0.492 nan 8.370 nan 0.000 0.470 105 E N 0.838 121.005 120.200 -0.054 0.000 2.051 105 E HA -0.158 4.223 4.350 0.052 0.000 0.192 105 E C 2.108 178.595 176.600 -0.188 0.000 0.991 105 E CA 0.943 57.290 56.400 -0.088 0.000 0.799 105 E CB 0.046 29.704 29.700 -0.071 0.000 0.748 105 E HN 0.120 nan 8.360 nan 0.000 0.449 106 A N 1.106 123.771 122.820 -0.258 0.000 1.917 106 A HA -0.214 4.137 4.320 0.052 0.000 0.219 106 A C 2.165 179.277 177.584 -0.787 0.000 1.182 106 A CA 1.575 53.271 52.037 -0.568 0.000 0.633 106 A CB -0.719 18.019 19.000 -0.437 0.000 0.819 106 A HN 0.338 nan 8.150 nan 0.000 0.448 107 I N -0.822 119.565 120.570 -0.304 0.000 2.179 107 I HA -0.262 3.939 4.170 0.052 0.000 0.242 107 I C 2.620 178.727 176.117 -0.016 0.000 1.088 107 I CA 1.826 63.099 61.300 -0.045 0.000 1.357 107 I CB -0.358 37.684 38.000 0.070 0.000 1.051 107 I HN 0.561 nan 8.210 nan 0.000 0.409 108 E N 0.594 120.766 120.200 -0.047 0.000 2.085 108 E HA -0.235 4.146 4.350 0.052 0.000 0.194 108 E C 2.060 178.641 176.600 -0.030 0.000 0.994 108 E CA 2.017 58.409 56.400 -0.013 0.000 0.801 108 E CB 0.026 29.714 29.700 -0.019 0.000 0.743 108 E HN 0.399 nan 8.360 nan 0.000 0.453 109 T N 0.567 115.042 114.554 -0.132 0.000 2.684 109 T HA -0.156 4.225 4.350 0.052 0.000 0.267 109 T C 1.419 176.123 174.700 0.007 0.000 1.036 109 T CA 1.535 63.561 62.100 -0.124 0.000 1.148 109 T CB -0.368 68.349 68.868 -0.251 0.000 0.863 109 T HN 0.170 nan 8.240 nan 0.000 0.436 110 F N 0.698 120.668 119.950 0.033 0.000 2.134 110 F HA 0.056 4.615 4.527 0.052 0.000 0.299 110 F C 2.036 177.866 175.800 0.049 0.000 1.097 110 F CA 0.191 58.214 58.000 0.038 0.000 1.264 110 F CB -1.110 37.913 39.000 0.039 0.000 1.001 110 F HN 0.092 nan 8.300 nan 0.000 0.479 111 L N -0.374 120.988 121.223 0.232 0.000 2.156 111 L HA -0.084 4.287 4.340 0.052 0.000 0.208 111 L C 2.421 179.360 176.870 0.115 0.000 1.095 111 L CA 2.111 57.049 54.840 0.162 0.000 0.770 111 L CB -1.445 40.698 42.059 0.140 0.000 0.914 111 L HN 0.339 nan 8.230 nan 0.000 0.439 112 T N -5.837 108.772 114.554 0.092 0.000 3.000 112 T HA 0.069 4.450 4.350 0.052 0.000 0.248 112 T C 1.382 176.121 174.700 0.064 0.000 1.034 112 T CA -0.055 62.084 62.100 0.066 0.000 1.060 112 T CB 0.155 69.049 68.868 0.043 0.000 0.983 112 T HN -0.043 nan 8.240 nan 0.000 0.482 113 K N 1.712 122.158 120.400 0.076 0.000 2.397 113 K HA 0.277 4.628 4.320 0.052 0.000 0.202 113 K C 0.383 177.036 176.600 0.087 0.000 1.022 113 K CA -0.214 56.115 56.287 0.070 0.000 1.141 113 K CB -0.306 32.229 32.500 0.058 0.000 0.857 113 K HN 0.315 nan 8.250 nan 0.000 0.514 114 N N 1.272 120.034 118.700 0.103 0.000 2.714 114 N HA -0.175 4.596 4.740 0.052 0.000 0.252 114 N C -0.734 174.836 175.510 0.101 0.000 1.014 114 N CA 0.757 53.866 53.050 0.099 0.000 0.735 114 N CB -1.206 37.323 38.487 0.070 0.000 0.924 114 N HN 0.169 nan 8.380 nan 0.000 0.540 115 V N -3.802 116.199 119.914 0.145 0.000 2.864 115 V HA 0.967 5.118 4.120 0.052 0.000 0.314 115 V C 1.220 177.377 176.094 0.105 0.000 1.073 115 V CA -0.049 62.334 62.300 0.138 0.000 0.956 115 V CB 1.967 33.894 31.823 0.173 0.000 1.023 115 V HN 0.038 nan 8.190 nan 0.000 0.435 116 G N 0.502 109.281 108.800 -0.035 0.000 3.192 116 G HA2 0.643 4.634 3.960 0.052 0.000 0.239 116 G HA3 0.643 4.634 3.960 0.052 0.000 0.239 116 G C 0.395 175.039 174.900 -0.427 0.000 1.084 116 G CA 0.257 45.183 45.100 -0.291 0.000 0.784 116 G HN 1.514 nan 8.290 nan 0.000 0.540 117 G N -0.950 107.795 108.800 -0.091 0.000 2.755 117 G HA2 0.681 4.672 3.960 0.052 0.000 0.297 117 G HA3 0.681 4.672 3.960 0.052 0.000 0.297 117 G C -1.508 173.509 174.900 0.195 0.000 1.441 117 G CA 0.199 45.324 45.100 0.040 0.000 0.964 117 G HN 0.784 nan 8.290 nan 0.000 0.540 118 A N 2.345 125.309 122.820 0.239 0.000 2.422 118 A HA 0.940 5.291 4.320 0.052 0.000 0.302 118 A C -3.053 174.574 177.584 0.072 0.000 1.041 118 A CA -1.573 50.552 52.037 0.146 0.000 0.708 118 A CB 2.166 21.250 19.000 0.140 0.000 1.257 118 A HN 0.428 nan 8.150 nan 0.000 0.414 119 P HA 0.304 nan 4.420 nan 0.000 0.268 119 P C -0.786 176.518 177.300 0.007 0.000 1.204 119 P CA 0.315 63.420 63.100 0.009 0.000 0.768 119 P CB 0.386 32.087 31.700 0.000 0.000 0.842 120 I N 3.493 124.062 120.570 -0.001 0.000 2.312 120 I HA 0.269 4.470 4.170 0.052 0.000 0.290 120 I C 0.501 176.615 176.117 -0.006 0.000 1.008 120 I CA -0.646 60.651 61.300 -0.004 0.000 1.226 120 I CB 1.019 39.017 38.000 -0.004 0.000 1.371 120 I HN 0.127 nan 8.210 nan 0.000 0.468 121 V N 3.129 123.040 119.914 -0.005 0.000 3.019 121 V HA 0.682 4.833 4.120 0.052 0.000 0.317 121 V C -0.370 175.722 176.094 -0.003 0.000 1.094 121 V CA -0.775 61.523 62.300 -0.003 0.000 1.000 121 V CB 1.807 33.629 31.823 -0.002 0.000 1.060 121 V HN 0.787 nan 8.190 nan 0.000 0.443 122 N N 0.261 118.960 118.700 -0.002 0.000 2.514 122 N HA 0.291 5.062 4.740 0.052 0.000 0.299 122 N C 0.345 175.854 175.510 -0.001 0.000 1.292 122 N CA -0.067 52.983 53.050 -0.001 0.000 0.963 122 N CB -0.061 38.426 38.487 0.000 0.000 1.124 122 N HN 0.632 nan 8.380 nan 0.000 0.580 123 D N -1.066 119.333 120.400 -0.001 0.000 2.219 123 D HA -0.082 4.589 4.640 0.052 0.000 0.205 123 D C 0.851 177.151 176.300 -0.000 0.000 0.970 123 D CA 0.870 54.869 54.000 -0.002 0.000 0.851 123 D CB -0.012 40.787 40.800 -0.002 0.000 0.943 123 D HN 0.610 nan 8.370 nan 0.000 0.488 124 E N 0.025 120.226 120.200 0.001 0.000 2.489 124 E HA -0.035 4.346 4.350 0.052 0.000 0.193 124 E C 0.352 176.954 176.600 0.004 0.000 1.057 124 E CA 0.078 56.480 56.400 0.003 0.000 0.866 124 E CB -0.405 29.298 29.700 0.004 0.000 0.916 124 E HN 0.168 nan 8.360 nan 0.000 0.500 125 N N 0.990 119.692 118.700 0.003 0.000 2.782 125 N HA -0.194 4.577 4.740 0.052 0.000 0.251 125 N C -0.916 174.597 175.510 0.006 0.000 1.101 125 N CA 0.686 53.738 53.050 0.004 0.000 0.764 125 N CB -1.165 37.325 38.487 0.005 0.000 1.122 125 N HN 0.286 nan 8.380 nan 0.000 0.561 126 Q N 0.192 119.996 119.800 0.006 0.000 2.327 126 Q HA 0.278 4.649 4.340 0.052 0.000 0.254 126 Q C -0.024 175.978 176.000 0.005 0.000 0.952 126 Q CA -0.627 55.181 55.803 0.008 0.000 0.884 126 Q CB 1.049 29.793 28.738 0.009 0.000 1.224 126 Q HN 0.346 nan 8.270 nan 0.000 0.422 127 L N 3.263 124.489 121.223 0.004 0.000 2.418 127 L HA -0.024 4.347 4.340 0.052 0.000 0.274 127 L C 0.133 177.001 176.870 -0.005 0.000 1.135 127 L CA 0.566 55.404 54.840 -0.003 0.000 0.870 127 L CB 0.280 42.334 42.059 -0.009 0.000 1.154 127 L HN 0.726 nan 8.230 nan 0.000 0.462 128 I N 2.194 122.760 120.570 -0.007 0.000 2.899 128 I HA 0.210 4.411 4.170 0.052 0.000 0.257 128 I C 0.990 177.099 176.117 -0.014 0.000 1.115 128 I CA 0.654 61.949 61.300 -0.007 0.000 1.451 128 I CB -0.216 37.781 38.000 -0.005 0.000 1.251 128 I HN 0.708 nan 8.210 nan 0.000 0.456 129 S N -1.038 114.651 115.700 -0.018 0.000 2.815 129 S HA 0.701 5.202 4.470 0.052 0.000 0.296 129 S C -1.906 172.677 174.600 -0.028 0.000 1.224 129 S CA -0.436 57.748 58.200 -0.026 0.000 0.938 129 S CB 1.222 64.411 63.200 -0.019 0.000 1.285 129 S HN 0.071 nan 8.310 nan 0.000 0.549 130 L N 1.492 122.696 121.223 -0.032 0.000 2.466 130 L HA 0.825 5.196 4.340 0.052 0.000 0.258 130 L C -1.751 175.122 176.870 0.005 0.000 0.973 130 L CA -0.571 54.257 54.840 -0.019 0.000 0.826 130 L CB 1.813 43.839 42.059 -0.055 0.000 1.372 130 L HN 0.753 nan 8.230 nan 0.000 0.409 131 I N 2.524 123.132 120.570 0.062 0.000 2.545 131 I HA 0.693 4.894 4.170 0.052 0.000 0.292 131 I C -0.282 175.951 176.117 0.193 0.000 1.040 131 I CA 0.250 61.621 61.300 0.119 0.000 1.068 131 I CB 2.245 40.331 38.000 0.144 0.000 1.251 131 I HN 0.768 nan 8.210 nan 0.000 0.424 132 T N 1.244 115.843 114.554 0.075 0.000 2.940 132 T HA 0.469 4.850 4.350 0.052 0.000 0.288 132 T C 0.705 175.240 174.700 -0.274 0.000 1.045 132 T CA -0.554 61.469 62.100 -0.128 0.000 1.018 132 T CB 1.448 70.243 68.868 -0.122 0.000 1.151 132 T HN 0.656 nan 8.240 nan 0.000 0.529 133 E N -0.166 119.630 120.200 -0.673 0.000 2.153 133 E HA -0.151 4.230 4.350 0.052 0.000 0.194 133 E C 2.218 178.715 176.600 -0.172 0.000 0.988 133 E CA 0.765 56.864 56.400 -0.501 0.000 0.811 133 E CB -0.054 29.341 29.700 -0.508 0.000 0.746 133 E HN 0.579 nan 8.360 nan 0.000 0.466 134 R N 0.972 121.385 120.500 -0.143 0.000 2.081 134 R HA -0.157 4.214 4.340 0.052 0.000 0.235 134 R C 1.603 177.876 176.300 -0.045 0.000 1.131 134 R CA 1.779 57.834 56.100 -0.074 0.000 0.960 134 R CB 0.070 30.336 30.300 -0.057 0.000 0.856 134 R HN 0.090 nan 8.270 nan 0.000 0.436 135 D N -0.211 120.170 120.400 -0.032 0.000 2.123 135 D HA -0.146 4.525 4.640 0.052 0.000 0.196 135 D C 1.922 178.214 176.300 -0.013 0.000 0.992 135 D CA 1.305 55.299 54.000 -0.010 0.000 0.833 135 D CB -0.199 40.608 40.800 0.011 0.000 0.954 135 D HN 0.131 nan 8.370 nan 0.000 0.455 136 V N 1.255 121.174 119.914 0.008 0.000 2.358 136 V HA -0.185 3.966 4.120 0.052 0.000 0.246 136 V C 2.565 178.600 176.094 -0.097 0.000 1.047 136 V CA 1.000 63.288 62.300 -0.018 0.000 1.035 136 V CB -0.359 31.513 31.823 0.081 0.000 0.658 136 V HN 0.155 nan 8.190 nan 0.000 0.452 137 I N -0.229 120.302 120.570 -0.065 0.000 2.226 137 I HA -0.262 3.939 4.170 0.052 0.000 0.245 137 I C 2.755 178.834 176.117 -0.062 0.000 1.100 137 I CA 1.753 63.015 61.300 -0.064 0.000 1.374 137 I CB -0.427 37.555 38.000 -0.030 0.000 1.057 137 I HN 0.206 nan 8.210 nan 0.000 0.413 138 R N 1.142 121.612 120.500 -0.050 0.000 2.083 138 R HA -0.184 4.187 4.340 0.052 0.000 0.237 138 R C 2.327 178.598 176.300 -0.047 0.000 1.137 138 R CA 1.718 57.794 56.100 -0.040 0.000 0.951 138 R CB -0.261 30.021 30.300 -0.029 0.000 0.851 138 R HN 0.370 nan 8.270 nan 0.000 0.434 139 A N 0.172 122.955 122.820 -0.062 0.000 2.067 139 A HA -0.014 4.337 4.320 0.052 0.000 0.219 139 A C 1.645 179.175 177.584 -0.091 0.000 1.158 139 A CA 0.918 52.915 52.037 -0.068 0.000 0.661 139 A CB 0.000 18.959 19.000 -0.069 0.000 0.801 139 A HN 0.360 nan 8.150 nan 0.000 0.452 140 L N -0.968 120.172 121.223 -0.139 0.000 2.959 140 L HA 0.208 4.579 4.340 0.052 0.000 0.259 140 L C 1.654 178.528 176.870 0.006 0.000 1.185 140 L CA -0.272 54.470 54.840 -0.163 0.000 0.998 140 L CB 0.246 41.941 42.059 -0.607 0.000 1.337 140 L HN 0.281 nan 8.230 nan 0.000 0.555 141 L N 1.660 122.880 121.223 -0.005 0.000 2.012 141 L HA -0.208 4.163 4.340 0.052 0.000 0.210 141 L C 1.879 178.764 176.870 0.024 0.000 1.073 141 L CA 2.332 57.180 54.840 0.014 0.000 0.748 141 L CB -0.358 41.691 42.059 -0.017 0.000 0.891 141 L HN 0.479 nan 8.230 nan 0.000 0.431 142 D N -2.248 118.166 120.400 0.023 0.000 2.336 142 D HA -0.086 4.585 4.640 0.052 0.000 0.229 142 D C 1.121 177.454 176.300 0.056 0.000 1.061 142 D CA 0.417 54.430 54.000 0.022 0.000 0.875 142 D CB -0.253 40.553 40.800 0.010 0.000 0.904 142 D HN 0.257 nan 8.370 nan 0.000 0.525 143 K N 0.131 120.607 120.400 0.126 0.000 2.358 143 K HA 0.260 4.611 4.320 0.052 0.000 0.200 143 K C 0.350 177.076 176.600 0.209 0.000 1.030 143 K CA -0.341 56.071 56.287 0.210 0.000 1.097 143 K CB 0.981 33.672 32.500 0.319 0.000 0.862 143 K HN 0.310 nan 8.250 nan 0.000 0.534 144 I N 2.871 123.464 120.570 0.039 0.000 2.352 144 I HA -0.022 4.180 4.170 0.052 0.000 0.290 144 I C 0.375 176.381 176.117 -0.185 0.000 1.036 144 I CA -0.718 60.375 61.300 -0.346 0.000 1.336 144 I CB 0.581 38.289 38.000 -0.487 0.000 1.407 144 I HN 0.002 nan 8.210 nan 0.000 0.497 145 D N 6.262 126.607 120.400 -0.091 0.000 2.531 145 D HA -0.109 4.562 4.640 0.052 0.000 0.239 145 D C 1.030 177.294 176.300 -0.061 0.000 1.144 145 D CA 0.570 54.571 54.000 0.001 0.000 0.869 145 D CB 0.814 41.681 40.800 0.111 0.000 1.160 145 D HN 0.519 nan 8.370 nan 0.000 0.484 146 E N 2.607 122.786 120.200 -0.036 0.000 2.333 146 E HA -0.152 4.229 4.350 0.052 0.000 0.198 146 E C 0.768 177.348 176.600 -0.032 0.000 1.007 146 E CA 0.493 56.867 56.400 -0.042 0.000 0.845 146 E CB 0.090 29.775 29.700 -0.025 0.000 0.766 146 E HN 0.518 nan 8.360 nan 0.000 0.507 147 N N 0.592 119.286 118.700 -0.011 0.000 2.356 147 N HA -0.032 4.739 4.740 0.052 0.000 0.178 147 N C 0.284 175.803 175.510 0.015 0.000 1.075 147 N CA 0.206 53.258 53.050 0.003 0.000 0.889 147 N CB 0.420 38.916 38.487 0.014 0.000 0.999 147 N HN 0.056 nan 8.380 nan 0.000 0.464 148 E N 1.627 121.837 120.200 0.018 0.000 2.480 148 E HA 0.026 4.407 4.350 0.052 0.000 0.258 148 E C -0.443 176.163 176.600 0.011 0.000 0.984 148 E CA 0.141 56.574 56.400 0.055 0.000 0.930 148 E CB 1.219 30.976 29.700 0.095 0.000 0.936 148 E HN -0.161 nan 8.360 nan 0.000 0.466 149 V N 4.374 124.330 119.914 0.069 0.000 2.966 149 V HA 0.172 4.323 4.120 0.052 0.000 0.317 149 V C 1.562 177.717 176.094 0.102 0.000 1.070 149 V CA -0.224 62.108 62.300 0.053 0.000 1.008 149 V CB 1.607 33.464 31.823 0.056 0.000 1.070 149 V HN 0.674 nan 8.190 nan 0.000 0.457 150 I N -1.190 119.420 120.570 0.066 0.000 3.059 150 I HA 0.022 4.223 4.170 0.052 0.000 0.270 150 I C 1.487 177.743 176.117 0.232 0.000 1.238 150 I CA 1.031 62.396 61.300 0.109 0.000 1.478 150 I CB -0.347 37.666 38.000 0.021 0.000 1.097 150 I HN 0.614 nan 8.210 nan 0.000 0.455 151 D N 2.402 122.894 120.400 0.152 0.000 2.154 151 D HA -0.256 4.415 4.640 0.052 0.000 0.190 151 D C 1.649 178.001 176.300 0.086 0.000 1.003 151 D CA 2.117 56.176 54.000 0.098 0.000 0.849 151 D CB -0.307 40.528 40.800 0.058 0.000 0.942 151 D HN 0.419 nan 8.370 nan 0.000 0.446 152 D N -1.512 118.929 120.400 0.068 0.000 2.310 152 D HA -0.099 4.572 4.640 0.052 0.000 0.212 152 D C 1.164 177.323 176.300 -0.235 0.000 0.965 152 D CA 0.654 54.573 54.000 -0.135 0.000 0.879 152 D CB -0.052 40.566 40.800 -0.303 0.000 0.921 152 D HN 0.457 nan 8.370 nan 0.000 0.510 153 Y N -0.315 119.996 120.300 0.017 0.000 2.481 153 Y HA 0.275 4.856 4.550 0.052 0.000 0.258 153 Y C 0.938 176.842 175.900 0.007 0.000 1.103 153 Y CA -0.445 57.668 58.100 0.021 0.000 1.287 153 Y CB 0.336 38.816 38.460 0.033 0.000 1.108 153 Y HN -0.176 nan 8.280 nan 0.000 0.529 154 I N 1.245 121.894 120.570 0.131 0.000 2.618 154 I HA -0.050 4.151 4.170 0.052 0.000 0.284 154 I C 0.274 176.406 176.117 0.025 0.000 1.146 154 I CA 0.464 61.802 61.300 0.063 0.000 1.425 154 I CB 0.534 38.558 38.000 0.041 0.000 1.383 154 I HN 0.009 nan 8.210 nan 0.000 0.562 155 T N 7.119 121.675 114.554 0.003 0.000 2.727 155 T HA 0.140 4.521 4.350 0.052 0.000 0.295 155 T C 1.068 175.751 174.700 -0.028 0.000 0.915 155 T CA -0.384 61.704 62.100 -0.019 0.000 1.066 155 T CB 0.755 69.591 68.868 -0.055 0.000 0.891 155 T HN 0.454 nan 8.240 nan 0.000 0.516 156 R N 2.030 122.522 120.500 -0.014 0.000 2.062 156 R HA 0.016 4.387 4.340 0.052 0.000 0.231 156 R C 0.203 176.495 176.300 -0.014 0.000 1.136 156 R CA 1.014 57.107 56.100 -0.011 0.000 0.948 156 R CB -0.123 30.174 30.300 -0.004 0.000 0.845 156 R HN 0.497 nan 8.270 nan 0.000 0.430 157 D N 0.531 120.928 120.400 -0.006 0.000 2.383 157 D HA 0.087 4.758 4.640 0.052 0.000 0.245 157 D C -0.905 175.388 176.300 -0.013 0.000 1.263 157 D CA 0.120 54.122 54.000 0.003 0.000 0.936 157 D CB 0.638 41.453 40.800 0.026 0.000 1.053 157 D HN -0.145 nan 8.370 nan 0.000 0.507 158 V N 3.802 123.701 119.914 -0.025 0.000 2.465 158 V HA 0.222 4.373 4.120 0.052 0.000 0.279 158 V C 0.646 176.734 176.094 -0.010 0.000 1.045 158 V CA -0.900 61.367 62.300 -0.056 0.000 0.938 158 V CB 1.205 32.990 31.823 -0.063 0.000 0.986 158 V HN 0.323 nan 8.190 nan 0.000 0.467 159 I N 5.231 125.802 120.570 0.002 0.000 2.428 159 I HA 0.458 4.659 4.170 0.052 0.000 0.289 159 I C 0.059 176.202 176.117 0.043 0.000 1.019 159 I CA 0.140 61.492 61.300 0.087 0.000 1.351 159 I CB 1.286 39.449 38.000 0.273 0.000 1.412 159 I HN 0.334 nan 8.210 nan 0.000 0.513 160 V N 4.442 124.384 119.914 0.047 0.000 3.078 160 V HA 0.814 4.965 4.120 0.052 0.000 0.311 160 V C -0.019 176.096 176.094 0.035 0.000 1.138 160 V CA -0.826 61.488 62.300 0.024 0.000 1.007 160 V CB 2.060 33.888 31.823 0.009 0.000 1.045 160 V HN 0.899 nan 8.190 nan 0.000 0.432 161 A N 1.217 124.053 122.820 0.027 0.000 2.350 161 A HA 0.976 5.327 4.320 0.052 0.000 0.318 161 A C -0.066 177.530 177.584 0.020 0.000 1.132 161 A CA -0.180 51.877 52.037 0.033 0.000 0.811 161 A CB 1.776 20.804 19.000 0.047 0.000 1.313 161 A HN 1.107 nan 8.150 nan 0.000 0.454 162 T N -1.647 112.919 114.554 0.020 0.000 2.940 162 T HA 0.635 5.016 4.350 0.052 0.000 0.288 162 T C -2.108 172.598 174.700 0.008 0.000 1.033 162 T CA -1.779 60.328 62.100 0.010 0.000 1.033 162 T CB 1.710 70.583 68.868 0.007 0.000 1.079 162 T HN 0.314 nan 8.240 nan 0.000 0.496 163 P HA 0.015 nan 4.420 nan 0.000 0.219 163 P C 1.486 178.782 177.300 -0.006 0.000 1.146 163 P CA 1.186 64.284 63.100 -0.003 0.000 0.808 163 P CB -0.405 31.290 31.700 -0.008 0.000 0.779 164 G N -0.702 108.095 108.800 -0.005 0.000 2.880 164 G HA2 -0.066 3.925 3.960 0.052 0.000 0.209 164 G HA3 -0.066 3.925 3.960 0.052 0.000 0.209 164 G C 0.566 175.461 174.900 -0.009 0.000 1.157 164 G CA -0.163 44.931 45.100 -0.009 0.000 0.779 164 G HN 0.273 nan 8.290 nan 0.000 0.539 165 E N 0.756 120.956 120.200 -0.001 0.000 2.384 165 E HA 0.195 4.576 4.350 0.052 0.000 0.266 165 E C 0.257 176.850 176.600 -0.012 0.000 1.012 165 E CA -0.286 56.115 56.400 0.001 0.000 0.901 165 E CB 0.576 30.286 29.700 0.018 0.000 0.967 165 E HN 0.216 nan 8.360 nan 0.000 0.435 166 R N 3.029 123.512 120.500 -0.029 0.000 2.539 166 R HA 0.075 4.446 4.340 0.052 0.000 0.275 166 R C 1.339 177.585 176.300 -0.089 0.000 1.077 166 R CA -0.303 55.761 56.100 -0.061 0.000 1.097 166 R CB 0.569 30.830 30.300 -0.065 0.000 1.018 166 R HN 0.633 nan 8.270 nan 0.000 0.483 167 L N 3.603 124.725 121.223 -0.168 0.000 2.042 167 L HA -0.264 4.107 4.340 0.052 0.000 0.210 167 L C 2.344 179.029 176.870 -0.309 0.000 1.076 167 L CA 1.795 56.434 54.840 -0.337 0.000 0.749 167 L CB -0.220 41.512 42.059 -0.546 0.000 0.893 167 L HN 0.648 nan 8.230 nan 0.000 0.432 168 K N -1.223 119.031 120.400 -0.244 0.000 2.152 168 K HA -0.223 4.128 4.320 0.052 0.000 0.206 168 K C 1.337 177.853 176.600 -0.140 0.000 1.048 168 K CA 1.874 58.026 56.287 -0.224 0.000 0.933 168 K CB -0.523 31.846 32.500 -0.218 0.000 0.721 168 K HN 0.428 nan 8.250 nan 0.000 0.447 169 D N 1.069 121.418 120.400 -0.086 0.000 2.162 169 D HA -0.050 4.621 4.640 0.052 0.000 0.205 169 D C 2.192 178.501 176.300 0.015 0.000 0.964 169 D CA 0.939 54.919 54.000 -0.034 0.000 0.847 169 D CB 0.063 40.850 40.800 -0.021 0.000 0.988 169 D HN 0.070 nan 8.370 nan 0.000 0.480 170 V N 1.927 121.872 119.914 0.052 0.000 2.407 170 V HA -0.216 3.935 4.120 0.052 0.000 0.248 170 V C 2.616 178.834 176.094 0.207 0.000 1.055 170 V CA 1.679 64.069 62.300 0.151 0.000 1.049 170 V CB -0.732 31.253 31.823 0.271 0.000 0.662 170 V HN 0.140 nan 8.190 nan 0.000 0.455 171 A N -0.076 122.859 122.820 0.192 0.000 1.908 171 A HA -0.214 4.137 4.320 0.052 0.000 0.218 171 A C 2.395 180.035 177.584 0.093 0.000 1.181 171 A CA 1.555 53.712 52.037 0.200 0.000 0.627 171 A CB -0.467 18.558 19.000 0.041 0.000 0.818 171 A HN 0.404 nan 8.150 nan 0.000 0.445 172 R N -0.590 119.929 120.500 0.031 0.000 2.080 172 R HA -0.117 4.254 4.340 0.052 0.000 0.236 172 R C 2.288 178.606 176.300 0.030 0.000 1.137 172 R CA 2.029 58.138 56.100 0.016 0.000 0.943 172 R CB -1.499 28.798 30.300 -0.004 0.000 0.846 172 R HN 0.598 nan 8.270 nan 0.000 0.431 173 T N 1.743 116.326 114.554 0.048 0.000 2.684 173 T HA -0.157 4.224 4.350 0.052 0.000 0.267 173 T C 2.047 176.779 174.700 0.054 0.000 1.036 173 T CA 1.635 63.767 62.100 0.053 0.000 1.148 173 T CB -0.138 68.776 68.868 0.076 0.000 0.863 173 T HN 0.202 nan 8.240 nan 0.000 0.436 174 M N 0.395 120.044 119.600 0.081 0.000 2.067 174 M HA -0.093 4.418 4.480 0.052 0.000 0.260 174 M C 2.523 178.834 176.300 0.017 0.000 1.069 174 M CA 1.430 56.775 55.300 0.074 0.000 1.117 174 M CB -0.589 32.064 32.600 0.088 0.000 1.334 174 M HN 0.091 nan 8.290 nan 0.000 0.407 175 V N 0.001 119.933 119.914 0.029 0.000 2.307 175 V HA -0.213 3.938 4.120 0.052 0.000 0.245 175 V C 2.480 178.552 176.094 -0.037 0.000 1.045 175 V CA 1.529 63.836 62.300 0.011 0.000 1.024 175 V CB -0.716 31.133 31.823 0.042 0.000 0.651 175 V HN 0.388 nan 8.190 nan 0.000 0.449 176 R N 0.693 121.170 120.500 -0.039 0.000 2.081 176 R HA -0.064 4.307 4.340 0.052 0.000 0.235 176 R C 1.827 178.040 176.300 -0.144 0.000 1.131 176 R CA 1.229 57.291 56.100 -0.063 0.000 0.960 176 R CB -0.933 29.346 30.300 -0.036 0.000 0.856 176 R HN 0.570 nan 8.270 nan 0.000 0.436 177 N N -0.383 118.179 118.700 -0.231 0.000 2.373 177 N HA -0.006 4.765 4.740 0.052 0.000 0.181 177 N C 0.637 175.651 175.510 -0.827 0.000 1.082 177 N CA 0.862 53.591 53.050 -0.535 0.000 0.885 177 N CB 0.614 38.752 38.487 -0.582 0.000 0.977 177 N HN 0.331 nan 8.380 nan 0.000 0.462 178 G N 1.236 109.780 108.800 -0.426 0.000 2.221 178 G HA2 -0.256 3.735 3.960 0.052 0.000 0.265 178 G HA3 -0.256 3.735 3.960 0.052 0.000 0.265 178 G C -0.566 174.234 174.900 -0.166 0.000 1.041 178 G CA -0.095 44.844 45.100 -0.268 0.000 0.807 178 G HN 0.192 nan 8.290 nan 0.000 0.502 179 F N -0.209 119.744 119.950 0.006 0.000 2.402 179 F HA 0.543 5.101 4.527 0.051 0.000 0.355 179 F C 1.526 177.310 175.800 -0.025 0.000 1.123 179 F CA -1.784 56.211 58.000 -0.008 0.000 1.021 179 F CB 1.251 40.246 39.000 -0.008 0.000 1.160 179 F HN -0.023 nan 8.300 nan 0.000 0.451 180 R N 1.575 122.168 120.500 0.154 0.000 2.153 180 R HA 0.068 4.439 4.340 0.052 0.000 0.218 180 R C 0.204 176.487 176.300 -0.027 0.000 1.072 180 R CA 0.640 56.761 56.100 0.034 0.000 0.990 180 R CB 0.101 30.407 30.300 0.010 0.000 0.889 180 R HN 0.433 nan 8.270 nan 0.000 0.452 181 R N 1.190 121.687 120.500 -0.005 0.000 2.534 181 R HA 0.421 4.792 4.340 0.052 0.000 0.301 181 R C -0.967 175.304 176.300 -0.048 0.000 0.961 181 R CA -0.566 55.499 56.100 -0.058 0.000 0.871 181 R CB 1.430 31.686 30.300 -0.072 0.000 1.170 181 R HN -0.051 nan 8.270 nan 0.000 0.446 182 L N 3.093 124.284 121.223 -0.054 0.000 2.349 182 L HA 0.456 4.827 4.340 0.052 0.000 0.278 182 L C -2.384 174.460 176.870 -0.044 0.000 0.996 182 L CA -2.551 52.269 54.840 -0.033 0.000 0.825 182 L CB 2.335 44.398 42.059 0.008 0.000 1.243 182 L HN 0.271 nan 8.230 nan 0.000 0.412 183 P HA 0.052 nan 4.420 nan 0.000 0.268 183 P C -0.634 176.652 177.300 -0.023 0.000 1.205 183 P CA -0.196 62.880 63.100 -0.040 0.000 0.771 183 P CB 0.789 32.462 31.700 -0.045 0.000 0.858 184 V N 4.494 124.396 119.914 -0.020 0.000 2.383 184 V HA 0.271 4.422 4.120 0.052 0.000 0.275 184 V C 0.328 176.416 176.094 -0.010 0.000 1.036 184 V CA -0.312 61.982 62.300 -0.010 0.000 0.889 184 V CB 1.363 33.182 31.823 -0.007 0.000 0.985 184 V HN 0.246 nan 8.190 nan 0.000 0.459 185 V N 3.860 123.770 119.914 -0.006 0.000 2.656 185 V HA 0.626 4.778 4.120 0.052 0.000 0.307 185 V C -0.171 175.921 176.094 -0.003 0.000 1.051 185 V CA -0.266 62.030 62.300 -0.006 0.000 0.893 185 V CB 2.218 34.037 31.823 -0.006 0.000 0.999 185 V HN 0.838 nan 8.190 nan 0.000 0.426 186 S N 2.726 118.423 115.700 -0.005 0.000 2.594 186 S HA 0.500 5.001 4.470 0.052 0.000 0.296 186 S C -0.007 174.591 174.600 -0.004 0.000 1.124 186 S CA -0.389 57.809 58.200 -0.004 0.000 1.011 186 S CB 0.888 64.085 63.200 -0.005 0.000 1.016 186 S HN 0.889 nan 8.310 nan 0.000 0.485 187 E N 2.564 122.763 120.200 -0.003 0.000 2.440 187 E HA -0.259 4.122 4.350 0.052 0.000 0.246 187 E C 0.827 177.425 176.600 -0.003 0.000 1.165 187 E CA 0.865 57.263 56.400 -0.002 0.000 0.726 187 E CB -1.454 28.244 29.700 -0.003 0.000 1.271 187 E HN 1.427 nan 8.360 nan 0.000 0.397 188 G N -0.507 108.291 108.800 -0.003 0.000 2.205 188 G HA2 -0.359 3.632 3.960 0.052 0.000 0.261 188 G HA3 -0.359 3.632 3.960 0.052 0.000 0.261 188 G C 0.223 175.119 174.900 -0.006 0.000 0.980 188 G CA 0.570 45.668 45.100 -0.004 0.000 0.632 188 G HN 0.211 nan 8.290 nan 0.000 0.533 189 R N -0.465 120.031 120.500 -0.007 0.000 2.407 189 R HA 0.691 5.062 4.340 0.052 0.000 0.303 189 R C 0.125 176.419 176.300 -0.010 0.000 0.981 189 R CA -0.883 55.212 56.100 -0.009 0.000 0.905 189 R CB 1.174 31.470 30.300 -0.008 0.000 1.099 189 R HN 0.260 nan 8.270 nan 0.000 0.459 190 L N 4.551 125.766 121.223 -0.013 0.000 2.500 190 L HA 0.088 4.459 4.340 0.052 0.000 0.272 190 L C 0.567 177.428 176.870 -0.015 0.000 1.149 190 L CA 0.466 55.296 54.840 -0.016 0.000 0.897 190 L CB 0.932 42.980 42.059 -0.019 0.000 1.178 190 L HN 0.693 nan 8.230 nan 0.000 0.473 191 V N 2.114 122.019 119.914 -0.015 0.000 3.556 191 V HA 0.806 4.957 4.120 0.052 0.000 0.287 191 V C 0.616 176.699 176.094 -0.017 0.000 1.422 191 V CA 0.508 62.799 62.300 -0.015 0.000 1.038 191 V CB -0.400 31.416 31.823 -0.013 0.000 0.850 191 V HN 0.940 nan 8.190 nan 0.000 0.437 192 G N -0.418 108.371 108.800 -0.019 0.000 2.320 192 G HA2 0.552 4.543 3.960 0.052 0.000 0.296 192 G HA3 0.552 4.543 3.960 0.052 0.000 0.296 192 G C -2.120 172.763 174.900 -0.027 0.000 1.306 192 G CA -0.163 44.923 45.100 -0.023 0.000 0.836 192 G HN 0.294 nan 8.290 nan 0.000 0.517 193 I N -0.443 120.108 120.570 -0.033 0.000 2.730 193 I HA 0.810 5.011 4.170 0.052 0.000 0.298 193 I C -1.578 174.508 176.117 -0.052 0.000 1.089 193 I CA -1.299 59.975 61.300 -0.044 0.000 1.041 193 I CB 2.076 40.046 38.000 -0.049 0.000 1.235 193 I HN 0.604 nan 8.210 nan 0.000 0.423 194 I N 5.858 126.385 120.570 -0.072 0.000 2.619 194 I HA 0.588 4.789 4.170 0.052 0.000 0.292 194 I C -0.540 175.455 176.117 -0.203 0.000 1.100 194 I CA 0.198 61.428 61.300 -0.117 0.000 1.043 194 I CB 2.167 40.125 38.000 -0.070 0.000 1.239 194 I HN 0.684 nan 8.210 nan 0.000 0.420 195 T N 1.377 115.762 114.554 -0.282 0.000 2.887 195 T HA 0.402 4.783 4.350 0.052 0.000 0.292 195 T C 0.950 175.358 174.700 -0.487 0.000 1.087 195 T CA 0.106 62.028 62.100 -0.295 0.000 1.009 195 T CB 1.273 70.045 68.868 -0.160 0.000 1.203 195 T HN 0.655 nan 8.240 nan 0.000 0.518 196 S N 0.300 115.792 115.700 -0.348 0.000 2.399 196 S HA -0.118 4.383 4.470 0.052 0.000 0.231 196 S C 1.865 176.385 174.600 -0.134 0.000 1.022 196 S CA 1.671 59.698 58.200 -0.288 0.000 0.983 196 S CB -1.496 61.653 63.200 -0.086 0.000 0.803 196 S HN 0.808 nan 8.310 nan 0.000 0.480 197 T N 2.459 116.954 114.554 -0.099 0.000 2.788 197 T HA -0.100 4.281 4.350 0.052 0.000 0.268 197 T C 1.381 176.077 174.700 -0.006 0.000 1.044 197 T CA 1.582 63.664 62.100 -0.030 0.000 1.139 197 T CB -0.604 68.244 68.868 -0.034 0.000 0.867 197 T HN 0.476 nan 8.240 nan 0.000 0.454 198 D N 0.656 121.019 120.400 -0.062 0.000 2.144 198 D HA -0.062 4.609 4.640 0.052 0.000 0.199 198 D C 1.788 178.208 176.300 0.201 0.000 0.984 198 D CA 0.897 54.907 54.000 0.018 0.000 0.834 198 D CB -0.243 40.533 40.800 -0.040 0.000 0.955 198 D HN 0.328 nan 8.370 nan 0.000 0.465 199 F N 1.011 120.969 119.950 0.014 0.000 2.186 199 F HA -0.074 4.484 4.527 0.051 0.000 0.299 199 F C 2.355 178.183 175.800 0.046 0.000 1.090 199 F CA 0.090 58.102 58.000 0.021 0.000 1.307 199 F CB -0.699 38.316 39.000 0.025 0.000 1.019 199 F HN -0.045 nan 8.300 nan 0.000 0.489 200 I N 0.131 120.845 120.570 0.239 0.000 2.202 200 I HA -0.234 3.967 4.170 0.052 0.000 0.242 200 I C 2.157 178.357 176.117 0.138 0.000 1.091 200 I CA 1.107 62.511 61.300 0.173 0.000 1.368 200 I CB -1.362 36.714 38.000 0.126 0.000 1.058 200 I HN 0.129 nan 8.210 nan 0.000 0.410 201 K N 0.629 121.095 120.400 0.111 0.000 2.063 201 K HA -0.212 4.139 4.320 0.052 0.000 0.208 201 K C 2.141 178.804 176.600 0.104 0.000 1.048 201 K CA 1.250 57.589 56.287 0.086 0.000 0.928 201 K CB -0.395 32.139 32.500 0.058 0.000 0.713 201 K HN 0.104 nan 8.250 nan 0.000 0.442 202 L N 1.537 122.833 121.223 0.121 0.000 2.042 202 L HA -0.185 4.186 4.340 0.052 0.000 0.210 202 L C 1.905 178.865 176.870 0.151 0.000 1.076 202 L CA 1.559 56.472 54.840 0.122 0.000 0.749 202 L CB -0.323 41.795 42.059 0.098 0.000 0.893 202 L HN 0.165 nan 8.230 nan 0.000 0.432 203 L N -0.789 120.517 121.223 0.140 0.000 2.127 203 L HA -0.128 4.243 4.340 0.052 0.000 0.211 203 L C 1.950 178.933 176.870 0.188 0.000 1.089 203 L CA 1.133 56.065 54.840 0.153 0.000 0.757 203 L CB -1.025 41.155 42.059 0.202 0.000 0.899 203 L HN 0.494 nan 8.230 nan 0.000 0.434 204 G N -0.664 108.229 108.800 0.155 0.000 3.440 204 G HA2 0.086 4.077 3.960 0.052 0.000 0.263 204 G HA3 0.086 4.077 3.960 0.052 0.000 0.263 204 G C 0.462 175.433 174.900 0.118 0.000 1.236 204 G CA 0.133 45.308 45.100 0.125 0.000 0.927 204 G HN 0.354 nan 8.290 nan 0.000 0.530 205 S N -1.089 114.710 115.700 0.166 0.000 2.646 205 S HA 0.302 4.803 4.470 0.052 0.000 0.276 205 S C 0.583 175.318 174.600 0.225 0.000 1.222 205 S CA -0.578 57.732 58.200 0.183 0.000 1.014 205 S CB 2.110 65.444 63.200 0.222 0.000 0.991 205 S HN 0.001 nan 8.310 nan 0.000 0.533 206 D N 0.347 120.872 120.400 0.209 0.000 2.117 206 D HA -0.104 4.567 4.640 0.052 0.000 0.197 206 D C 1.328 177.791 176.300 0.272 0.000 0.987 206 D CA 1.161 55.297 54.000 0.227 0.000 0.829 206 D CB -0.299 40.605 40.800 0.174 0.000 0.961 206 D HN 0.834 nan 8.370 nan 0.000 0.460 207 W N 1.783 123.154 121.300 0.118 0.000 2.325 207 W HA -0.226 4.440 4.660 0.011 0.000 0.299 207 W C 2.242 178.869 176.519 0.179 0.000 1.215 207 W CA 2.491 59.915 57.345 0.132 0.000 1.244 207 W CB -0.078 29.435 29.460 0.088 0.000 1.140 207 W HN -0.035 nan 8.180 nan 0.000 0.523 208 A N -1.395 121.603 122.820 0.297 0.000 1.984 208 A HA -0.042 4.309 4.320 0.052 0.000 0.214 208 A C 1.698 179.360 177.584 0.129 0.000 1.173 208 A CA 0.877 52.998 52.037 0.142 0.000 0.673 208 A CB -1.225 17.914 19.000 0.233 0.000 0.830 208 A HN 0.360 nan 8.150 nan 0.000 0.453 209 F N 2.200 122.180 119.950 0.049 0.000 2.365 209 F HA -0.144 4.409 4.527 0.044 0.000 0.300 209 F C 1.897 177.688 175.800 -0.014 0.000 1.090 209 F CA 1.440 59.463 58.000 0.038 0.000 1.408 209 F CB -0.308 38.722 39.000 0.051 0.000 1.060 209 F HN 0.462 nan 8.300 nan 0.000 0.534 210 N N -0.732 117.923 118.700 -0.075 0.000 2.109 210 N HA -0.220 4.551 4.740 0.052 0.000 0.188 210 N C 1.939 177.251 175.510 -0.329 0.000 1.034 210 N CA 2.034 54.944 53.050 -0.235 0.000 0.846 210 N CB -0.905 37.459 38.487 -0.205 0.000 1.010 210 N HN 0.364 nan 8.380 nan 0.000 0.425 211 H N -0.723 118.122 119.070 -0.376 0.000 2.491 211 H HA 0.065 4.649 4.556 0.048 0.000 0.290 211 H C 1.666 176.851 175.328 -0.238 0.000 1.050 211 H CA 1.155 56.990 56.048 -0.356 0.000 1.309 211 H CB 0.142 29.604 29.762 -0.501 0.000 1.392 211 H HN 0.406 nan 8.280 nan 0.000 0.554 212 M N -0.038 119.500 119.600 -0.104 0.000 2.160 212 M HA -0.115 4.397 4.480 0.052 0.000 0.264 212 M C 2.329 178.555 176.300 -0.124 0.000 1.073 212 M CA 1.212 56.479 55.300 -0.056 0.000 1.142 212 M CB 0.049 32.671 32.600 0.037 0.000 1.358 212 M HN 0.119 nan 8.290 nan 0.000 0.422 213 Q N -0.240 119.393 119.800 -0.278 0.000 2.083 213 Q HA -0.060 4.311 4.340 0.052 0.000 0.198 213 Q C 1.034 176.918 176.000 -0.194 0.000 0.969 213 Q CA 1.693 57.327 55.803 -0.281 0.000 0.838 213 Q CB -0.416 28.039 28.738 -0.473 0.000 0.900 213 Q HN 0.527 nan 8.270 nan 0.000 0.436 214 T N -1.673 112.752 114.554 -0.215 0.000 3.444 214 T HA 0.636 5.017 4.350 0.052 0.000 0.265 214 T C 0.005 174.593 174.700 -0.188 0.000 1.537 214 T CA -0.356 61.637 62.100 -0.179 0.000 1.530 214 T CB 0.526 69.280 68.868 -0.191 0.000 0.958 214 T HN 0.160 nan 8.240 nan 0.000 0.684 215 G N 0.550 109.279 108.800 -0.119 0.000 2.658 215 G HA2 0.563 4.554 3.960 0.052 0.000 0.292 215 G HA3 0.563 4.554 3.960 0.052 0.000 0.292 215 G C -0.289 174.595 174.900 -0.027 0.000 1.320 215 G CA -0.982 44.081 45.100 -0.062 0.000 0.933 215 G HN 0.224 nan 8.290 nan 0.000 0.476 216 N N -0.955 117.744 118.700 -0.002 0.000 2.780 216 N HA -0.164 4.607 4.740 0.052 0.000 0.247 216 N C 1.431 176.948 175.510 0.012 0.000 1.076 216 N CA 0.764 53.831 53.050 0.029 0.000 0.688 216 N CB -1.026 37.514 38.487 0.088 0.000 0.957 216 N HN 0.292 nan 8.380 nan 0.000 0.551 217 V N 0.034 119.945 119.914 -0.006 0.000 2.343 217 V HA -0.191 3.960 4.120 0.052 0.000 0.247 217 V C 2.468 178.514 176.094 -0.079 0.000 1.051 217 V CA 2.195 64.472 62.300 -0.037 0.000 1.036 217 V CB -0.236 31.605 31.823 0.030 0.000 0.654 217 V HN 0.432 nan 8.190 nan 0.000 0.451 218 R N -0.262 120.215 120.500 -0.038 0.000 2.159 218 R HA -0.151 4.221 4.340 0.052 0.000 0.237 218 R C 2.244 178.499 176.300 -0.075 0.000 1.131 218 R CA 1.096 57.169 56.100 -0.044 0.000 0.982 218 R CB -0.106 30.188 30.300 -0.011 0.000 0.868 218 R HN 0.496 nan 8.270 nan 0.000 0.453 219 E N 0.271 120.413 120.200 -0.097 0.000 2.265 219 E HA -0.173 4.208 4.350 0.052 0.000 0.196 219 E C 1.844 178.378 176.600 -0.111 0.000 0.996 219 E CA 0.904 57.222 56.400 -0.137 0.000 0.832 219 E CB -0.015 29.521 29.700 -0.274 0.000 0.756 219 E HN 0.467 nan 8.360 nan 0.000 0.491 220 I N 0.894 121.371 120.570 -0.156 0.000 2.202 220 I HA -0.215 3.986 4.170 0.052 0.000 0.242 220 I C 2.479 178.526 176.117 -0.117 0.000 1.091 220 I CA 1.687 62.952 61.300 -0.058 0.000 1.368 220 I CB -0.475 37.420 38.000 -0.175 0.000 1.058 220 I HN 0.085 nan 8.210 nan 0.000 0.410 221 T N -2.370 112.081 114.554 -0.173 0.000 3.118 221 T HA 0.031 4.412 4.350 0.052 0.000 0.260 221 T C 1.404 176.003 174.700 -0.169 0.000 1.139 221 T CA 0.544 62.514 62.100 -0.218 0.000 1.085 221 T CB -0.354 68.372 68.868 -0.237 0.000 0.934 221 T HN 0.214 nan 8.240 nan 0.000 0.518 222 N N 1.092 119.728 118.700 -0.107 0.000 2.353 222 N HA 0.122 4.893 4.740 0.052 0.000 0.185 222 N C 0.117 175.586 175.510 -0.068 0.000 1.098 222 N CA 0.052 53.058 53.050 -0.074 0.000 0.872 222 N CB 0.302 38.766 38.487 -0.039 0.000 0.970 222 N HN 0.328 nan 8.380 nan 0.000 0.467 223 V N 2.461 122.324 119.914 -0.084 0.000 2.694 223 V HA -0.027 4.124 4.120 0.052 0.000 0.306 223 V C 1.014 177.041 176.094 -0.112 0.000 1.054 223 V CA 0.149 62.378 62.300 -0.117 0.000 1.161 223 V CB 0.283 31.986 31.823 -0.201 0.000 0.916 223 V HN 0.088 nan 8.190 nan 0.000 0.490 224 R N 3.862 124.307 120.500 -0.091 0.000 2.500 224 R HA 0.349 4.720 4.340 0.052 0.000 0.275 224 R C 1.070 177.341 176.300 -0.050 0.000 1.051 224 R CA -0.924 55.140 56.100 -0.060 0.000 1.088 224 R CB 0.569 30.842 30.300 -0.045 0.000 1.063 224 R HN 0.546 nan 8.270 nan 0.000 0.511 225 M N 1.543 121.136 119.600 -0.012 0.000 2.149 225 M HA -0.194 4.318 4.480 0.052 0.000 0.261 225 M C 1.900 178.195 176.300 -0.008 0.000 1.064 225 M CA 1.798 57.109 55.300 0.019 0.000 1.102 225 M CB -0.946 31.678 32.600 0.041 0.000 1.369 225 M HN 0.677 nan 8.290 nan 0.000 0.408 226 E N -0.142 120.043 120.200 -0.024 0.000 2.171 226 E HA -0.218 4.163 4.350 0.052 0.000 0.197 226 E C 1.452 178.020 176.600 -0.054 0.000 0.997 226 E CA 1.182 57.562 56.400 -0.033 0.000 0.810 226 E CB -0.449 29.232 29.700 -0.032 0.000 0.738 226 E HN 0.440 nan 8.360 nan 0.000 0.467 227 E N 0.768 120.920 120.200 -0.080 0.000 2.204 227 E HA -0.096 4.285 4.350 0.052 0.000 0.194 227 E C 2.224 178.749 176.600 -0.125 0.000 0.989 227 E CA 1.376 57.698 56.400 -0.129 0.000 0.824 227 E CB 0.074 29.652 29.700 -0.202 0.000 0.756 227 E HN 0.737 nan 8.360 nan 0.000 0.477 228 I N -3.042 117.480 120.570 -0.080 0.000 4.526 228 I HA 0.208 4.409 4.170 0.052 0.000 0.330 228 I C 1.109 177.219 176.117 -0.012 0.000 1.323 228 I CA -0.385 60.884 61.300 -0.051 0.000 1.218 228 I CB -0.006 37.978 38.000 -0.027 0.000 1.233 228 I HN -0.168 nan 8.210 nan 0.000 0.430 229 M N 1.933 121.527 119.600 -0.009 0.000 2.232 229 M HA 0.317 4.828 4.480 0.052 0.000 0.321 229 M C 0.000 176.286 176.300 -0.023 0.000 1.101 229 M CA -0.012 55.282 55.300 -0.010 0.000 1.181 229 M CB 0.490 33.086 32.600 -0.008 0.000 1.432 229 M HN 0.005 nan 8.290 nan 0.000 0.457 230 K N 1.922 122.306 120.400 -0.028 0.000 2.316 230 K HA 0.215 4.566 4.320 0.052 0.000 0.289 230 K C 0.450 177.033 176.600 -0.027 0.000 1.070 230 K CA 0.155 56.425 56.287 -0.029 0.000 0.928 230 K CB 0.678 33.158 32.500 -0.033 0.000 1.039 230 K HN 0.795 nan 8.250 nan 0.000 0.480 231 R N 2.104 122.589 120.500 -0.025 0.000 2.093 231 R HA 0.025 4.396 4.340 0.052 0.000 0.224 231 R C -0.330 175.956 176.300 -0.022 0.000 1.101 231 R CA 0.893 56.979 56.100 -0.023 0.000 0.979 231 R CB 0.305 30.592 30.300 -0.022 0.000 0.877 231 R HN 0.680 nan 8.270 nan 0.000 0.441 232 D N 1.363 121.749 120.400 -0.023 0.000 2.412 232 D HA 0.166 4.837 4.640 0.052 0.000 0.224 232 D C -0.797 175.488 176.300 -0.024 0.000 1.093 232 D CA -0.020 53.967 54.000 -0.022 0.000 0.850 232 D CB 2.026 42.814 40.800 -0.020 0.000 1.046 232 D HN -0.168 nan 8.370 nan 0.000 0.507 233 V N 3.329 123.228 119.914 -0.025 0.000 2.472 233 V HA 0.330 4.481 4.120 0.052 0.000 0.290 233 V C 0.775 176.853 176.094 -0.027 0.000 1.037 233 V CA -0.884 61.399 62.300 -0.028 0.000 0.908 233 V CB 1.889 33.694 31.823 -0.030 0.000 0.985 233 V HN 0.373 nan 8.190 nan 0.000 0.454 234 I N 4.945 125.497 120.570 -0.029 0.000 2.406 234 I HA 0.225 4.426 4.170 0.052 0.000 0.293 234 I C 0.826 176.925 176.117 -0.031 0.000 1.101 234 I CA 0.437 61.719 61.300 -0.029 0.000 1.334 234 I CB 0.573 38.554 38.000 -0.030 0.000 1.421 234 I HN 0.843 nan 8.210 nan 0.000 0.513 235 T N 3.113 117.650 114.554 -0.028 0.000 2.940 235 T HA 0.858 5.239 4.350 0.052 0.000 0.288 235 T C -0.237 174.448 174.700 -0.026 0.000 1.033 235 T CA -0.800 61.283 62.100 -0.027 0.000 1.033 235 T CB 2.216 71.069 68.868 -0.024 0.000 1.079 235 T HN 0.542 nan 8.240 nan 0.000 0.496 236 A N 1.407 124.212 122.820 -0.025 0.000 2.344 236 A HA 0.930 5.282 4.320 0.052 0.000 0.307 236 A C -0.493 177.081 177.584 -0.017 0.000 1.151 236 A CA -1.138 50.885 52.037 -0.022 0.000 0.842 236 A CB 1.191 20.177 19.000 -0.024 0.000 1.350 236 A HN 1.141 nan 8.150 nan 0.000 0.459 237 K N 0.296 120.688 120.400 -0.013 0.000 2.508 237 K HA 0.473 4.824 4.320 0.052 0.000 0.260 237 K C -1.199 175.400 176.600 -0.002 0.000 0.949 237 K CA -0.782 55.500 56.287 -0.008 0.000 0.834 237 K CB 1.535 34.029 32.500 -0.009 0.000 1.365 237 K HN 0.636 nan 8.250 nan 0.000 0.437 238 E N 0.613 120.815 120.200 0.002 0.000 2.465 238 E HA 0.080 4.461 4.350 0.052 0.000 0.260 238 E C 0.606 177.211 176.600 0.007 0.000 0.980 238 E CA 1.064 57.470 56.400 0.009 0.000 0.927 238 E CB 0.247 29.953 29.700 0.009 0.000 0.934 238 E HN 0.957 nan 8.360 nan 0.000 0.459 239 G N 3.307 112.114 108.800 0.012 0.000 2.213 239 G HA2 -0.213 3.778 3.960 0.052 0.000 0.236 239 G HA3 -0.213 3.778 3.960 0.052 0.000 0.236 239 G C -0.035 174.865 174.900 0.001 0.000 0.991 239 G CA -0.096 45.009 45.100 0.008 0.000 0.629 239 G HN 0.569 nan 8.290 nan 0.000 0.517 240 D N 1.737 122.135 120.400 -0.004 0.000 2.399 240 D HA 0.388 5.059 4.640 0.052 0.000 0.241 240 D C 0.818 177.105 176.300 -0.022 0.000 1.133 240 D CA 0.209 54.200 54.000 -0.015 0.000 0.890 240 D CB 0.662 41.450 40.800 -0.020 0.000 1.201 240 D HN 0.104 nan 8.370 nan 0.000 0.432 241 K N 1.795 122.175 120.400 -0.034 0.000 2.326 241 K HA 0.038 4.389 4.320 0.052 0.000 0.275 241 K C 1.026 177.573 176.600 -0.088 0.000 1.018 241 K CA -0.484 55.772 56.287 -0.052 0.000 0.962 241 K CB 1.021 33.489 32.500 -0.052 0.000 0.953 241 K HN 0.284 nan 8.250 nan 0.000 0.475 242 L N 3.786 124.929 121.223 -0.133 0.000 2.046 242 L HA -0.184 4.188 4.340 0.052 0.000 0.208 242 L C 2.258 179.004 176.870 -0.207 0.000 1.077 242 L CA 1.973 56.680 54.840 -0.222 0.000 0.747 242 L CB -0.368 41.463 42.059 -0.380 0.000 0.896 242 L HN 0.731 nan 8.230 nan 0.000 0.432 243 K N -0.375 119.909 120.400 -0.193 0.000 2.097 243 K HA -0.254 4.097 4.320 0.052 0.000 0.206 243 K C 2.315 178.854 176.600 -0.101 0.000 1.049 243 K CA 1.676 57.871 56.287 -0.153 0.000 0.933 243 K CB -0.213 32.205 32.500 -0.136 0.000 0.717 243 K HN 0.344 nan 8.250 nan 0.000 0.442 244 K N 0.611 120.960 120.400 -0.085 0.000 2.002 244 K HA -0.161 4.190 4.320 0.052 0.000 0.209 244 K C 1.956 178.518 176.600 -0.062 0.000 1.048 244 K CA 1.521 57.771 56.287 -0.062 0.000 0.930 244 K CB -0.085 32.384 32.500 -0.051 0.000 0.714 244 K HN 0.102 nan 8.250 nan 0.000 0.438 245 I N 1.765 122.291 120.570 -0.072 0.000 2.179 245 I HA -0.222 3.979 4.170 0.052 0.000 0.242 245 I C 2.691 178.767 176.117 -0.068 0.000 1.088 245 I CA 1.528 62.787 61.300 -0.067 0.000 1.357 245 I CB -1.759 36.197 38.000 -0.073 0.000 1.051 245 I HN 0.265 nan 8.210 nan 0.000 0.409 246 A N 0.398 123.167 122.820 -0.085 0.000 1.883 246 A HA -0.276 4.075 4.320 0.052 0.000 0.217 246 A C 2.399 179.950 177.584 -0.054 0.000 1.186 246 A CA 2.081 54.075 52.037 -0.072 0.000 0.624 246 A CB -0.822 18.128 19.000 -0.084 0.000 0.822 246 A HN 0.543 nan 8.150 nan 0.000 0.444 247 E N -0.323 119.844 120.200 -0.054 0.000 2.077 247 E HA -0.186 4.195 4.350 0.052 0.000 0.193 247 E C 1.891 178.468 176.600 -0.038 0.000 0.989 247 E CA 1.317 57.692 56.400 -0.043 0.000 0.800 247 E CB -0.240 29.435 29.700 -0.041 0.000 0.746 247 E HN 0.669 nan 8.360 nan 0.000 0.452 248 I N 0.457 121.003 120.570 -0.040 0.000 2.208 248 I HA -0.333 3.868 4.170 0.052 0.000 0.245 248 I C 2.604 178.700 176.117 -0.035 0.000 1.097 248 I CA 1.181 62.460 61.300 -0.036 0.000 1.363 248 I CB -0.187 37.791 38.000 -0.037 0.000 1.051 248 I HN 0.262 nan 8.210 nan 0.000 0.413 249 M N -0.434 119.142 119.600 -0.039 0.000 2.065 249 M HA -0.220 4.291 4.480 0.052 0.000 0.259 249 M C 2.384 178.663 176.300 -0.035 0.000 1.069 249 M CA 1.717 56.994 55.300 -0.038 0.000 1.110 249 M CB -0.476 32.099 32.600 -0.042 0.000 1.328 249 M HN 0.072 nan 8.290 nan 0.000 0.405 250 V N 0.293 120.187 119.914 -0.034 0.000 2.515 250 V HA -0.198 3.953 4.120 0.052 0.000 0.250 250 V C 2.502 178.581 176.094 -0.025 0.000 1.058 250 V CA 2.200 64.483 62.300 -0.030 0.000 1.064 250 V CB -0.914 30.890 31.823 -0.030 0.000 0.675 250 V HN 0.672 nan 8.190 nan 0.000 0.461 251 T N -3.102 111.437 114.554 -0.026 0.000 3.085 251 T HA -0.016 4.365 4.350 0.052 0.000 0.263 251 T C 1.272 175.958 174.700 -0.023 0.000 1.127 251 T CA 0.904 62.991 62.100 -0.022 0.000 1.103 251 T CB -0.193 68.662 68.868 -0.023 0.000 0.921 251 T HN 0.439 nan 8.240 nan 0.000 0.510 252 N N 0.699 119.384 118.700 -0.025 0.000 2.159 252 N HA 0.072 4.843 4.740 0.052 0.000 0.217 252 N C -0.683 174.812 175.510 -0.027 0.000 1.223 252 N CA 0.096 53.131 53.050 -0.026 0.000 0.896 252 N CB 0.592 39.063 38.487 -0.028 0.000 1.064 252 N HN 0.248 nan 8.380 nan 0.000 0.518 253 D N 1.208 121.593 120.400 -0.025 0.000 2.689 253 D HA -0.181 4.490 4.640 0.052 0.000 0.237 253 D C -0.377 175.906 176.300 -0.029 0.000 1.148 253 D CA 0.863 54.849 54.000 -0.023 0.000 0.656 253 D CB -1.158 39.630 40.800 -0.020 0.000 1.050 253 D HN 0.410 nan 8.370 nan 0.000 0.426 254 I N -0.459 120.091 120.570 -0.033 0.000 2.433 254 I HA 0.392 4.593 4.170 0.052 0.000 0.292 254 I C 1.612 177.705 176.117 -0.040 0.000 1.001 254 I CA -0.370 60.908 61.300 -0.037 0.000 1.119 254 I CB 2.082 40.060 38.000 -0.037 0.000 1.289 254 I HN 0.037 nan 8.210 nan 0.000 0.438 255 G N 4.293 113.067 108.800 -0.043 0.000 2.921 255 G HA2 0.534 4.525 3.960 0.052 0.000 0.213 255 G HA3 0.534 4.525 3.960 0.052 0.000 0.213 255 G C 0.230 175.102 174.900 -0.047 0.000 1.143 255 G CA 0.299 45.371 45.100 -0.046 0.000 0.764 255 G HN 0.644 nan 8.290 nan 0.000 0.542 256 A N 0.030 122.820 122.820 -0.049 0.000 2.459 256 A HA 0.719 5.070 4.320 0.052 0.000 0.296 256 A C -1.890 175.663 177.584 -0.053 0.000 1.039 256 A CA -0.420 51.584 52.037 -0.055 0.000 0.698 256 A CB 1.571 20.531 19.000 -0.067 0.000 1.261 256 A HN 0.103 nan 8.150 nan 0.000 0.405 257 L N 3.259 124.451 121.223 -0.050 0.000 2.343 257 L HA 0.523 4.894 4.340 0.052 0.000 0.278 257 L C -2.488 174.354 176.870 -0.047 0.000 0.996 257 L CA -1.459 53.353 54.840 -0.045 0.000 0.831 257 L CB 1.737 43.773 42.059 -0.039 0.000 1.232 257 L HN 0.376 nan 8.230 nan 0.000 0.413 258 P HA 0.079 nan 4.420 nan 0.000 0.268 258 P C -0.725 176.554 177.300 -0.035 0.000 1.205 258 P CA -0.148 62.924 63.100 -0.046 0.000 0.771 258 P CB 0.637 32.312 31.700 -0.043 0.000 0.858 259 V N 4.757 124.652 119.914 -0.031 0.000 2.364 259 V HA 0.316 4.467 4.120 0.052 0.000 0.272 259 V C 0.488 176.571 176.094 -0.019 0.000 1.036 259 V CA -0.350 61.937 62.300 -0.021 0.000 0.880 259 V CB 1.156 32.971 31.823 -0.014 0.000 0.991 259 V HN 0.384 nan 8.190 nan 0.000 0.460 260 V N 1.141 121.045 119.914 -0.016 0.000 2.769 260 V HA 0.669 4.820 4.120 0.052 0.000 0.312 260 V C -0.150 175.938 176.094 -0.011 0.000 1.061 260 V CA -1.000 61.291 62.300 -0.015 0.000 0.931 260 V CB 1.838 33.651 31.823 -0.016 0.000 1.010 260 V HN 0.634 nan 8.190 nan 0.000 0.433 261 D N 1.576 121.970 120.400 -0.010 0.000 2.429 261 D HA -0.009 4.662 4.640 0.052 0.000 0.233 261 D C 1.092 177.387 176.300 -0.009 0.000 1.202 261 D CA 1.001 54.996 54.000 -0.008 0.000 0.879 261 D CB 0.797 41.592 40.800 -0.008 0.000 1.212 261 D HN 0.995 nan 8.370 nan 0.000 0.465 262 E N 0.305 120.500 120.200 -0.008 0.000 2.268 262 E HA -0.128 4.253 4.350 0.052 0.000 0.195 262 E C 0.619 177.214 176.600 -0.008 0.000 0.995 262 E CA 0.960 57.355 56.400 -0.008 0.000 0.836 262 E CB 0.076 29.772 29.700 -0.007 0.000 0.763 262 E HN 0.325 nan 8.360 nan 0.000 0.491 263 N N -0.349 118.346 118.700 -0.007 0.000 2.322 263 N HA 0.182 4.953 4.740 0.052 0.000 0.194 263 N C -0.369 175.136 175.510 -0.008 0.000 1.126 263 N CA 0.154 53.200 53.050 -0.007 0.000 0.845 263 N CB 0.323 38.806 38.487 -0.006 0.000 0.976 263 N HN 0.097 nan 8.380 nan 0.000 0.475 264 L N -0.882 120.335 121.223 -0.010 0.000 4.040 264 L HA -0.311 4.060 4.340 0.052 0.000 0.410 264 L C -0.298 176.565 176.870 -0.011 0.000 1.187 264 L CA 0.498 55.332 54.840 -0.011 0.000 0.956 264 L CB -1.556 40.496 42.059 -0.012 0.000 2.022 264 L HN 0.264 nan 8.230 nan 0.000 0.897 265 R N 0.929 121.423 120.500 -0.009 0.000 2.441 265 R HA 0.463 4.834 4.340 0.052 0.000 0.284 265 R C 0.413 176.707 176.300 -0.011 0.000 1.070 265 R CA -0.753 55.342 56.100 -0.009 0.000 1.047 265 R CB 1.035 31.331 30.300 -0.007 0.000 1.016 265 R HN 0.038 nan 8.270 nan 0.000 0.477 266 I N 3.842 124.405 120.570 -0.012 0.000 2.379 266 I HA 0.028 4.229 4.170 0.052 0.000 0.290 266 I C 0.928 177.037 176.117 -0.013 0.000 1.063 266 I CA 0.185 61.476 61.300 -0.015 0.000 1.351 266 I CB 0.898 38.887 38.000 -0.018 0.000 1.410 266 I HN 0.520 nan 8.210 nan 0.000 0.505 267 K N 4.192 124.584 120.400 -0.014 0.000 2.348 267 K HA 0.364 4.715 4.320 0.052 0.000 0.194 267 K C 0.862 177.454 176.600 -0.014 0.000 1.052 267 K CA 0.185 56.465 56.287 -0.011 0.000 1.004 267 K CB 1.003 33.499 32.500 -0.007 0.000 0.873 267 K HN 0.872 nan 8.250 nan 0.000 0.523 268 G N 0.423 109.210 108.800 -0.022 0.000 2.336 268 G HA2 0.338 4.329 3.960 0.052 0.000 0.286 268 G HA3 0.338 4.329 3.960 0.052 0.000 0.286 268 G C -1.876 172.997 174.900 -0.045 0.000 1.269 268 G CA -0.689 44.392 45.100 -0.031 0.000 0.873 268 G HN 0.026 nan 8.290 nan 0.000 0.494 269 I N -0.244 120.292 120.570 -0.057 0.000 2.802 269 I HA 0.810 5.011 4.170 0.052 0.000 0.298 269 I C -1.550 174.535 176.117 -0.053 0.000 1.176 269 I CA -1.273 59.984 61.300 -0.072 0.000 1.025 269 I CB 2.116 40.041 38.000 -0.125 0.000 1.243 269 I HN 0.725 nan 8.210 nan 0.000 0.424 270 I N 6.245 126.790 120.570 -0.042 0.000 2.582 270 I HA 0.595 4.796 4.170 0.052 0.000 0.292 270 I C -0.649 175.449 176.117 -0.031 0.000 1.066 270 I CA 0.059 61.349 61.300 -0.018 0.000 1.053 270 I CB 2.041 40.043 38.000 0.004 0.000 1.241 270 I HN 0.770 nan 8.210 nan 0.000 0.421 271 T N 1.122 115.665 114.554 -0.019 0.000 2.858 271 T HA 0.432 4.813 4.350 0.052 0.000 0.285 271 T C 0.662 175.355 174.700 -0.010 0.000 1.052 271 T CA -0.578 61.506 62.100 -0.026 0.000 1.009 271 T CB 1.597 70.444 68.868 -0.036 0.000 1.241 271 T HN 0.661 nan 8.240 nan 0.000 0.542 272 E N 0.076 120.262 120.200 -0.024 0.000 2.118 272 E HA -0.156 4.225 4.350 0.052 0.000 0.195 272 E C 1.944 178.548 176.600 0.008 0.000 0.992 272 E CA 1.005 57.391 56.400 -0.024 0.000 0.804 272 E CB -0.063 29.601 29.700 -0.060 0.000 0.741 272 E HN 0.613 nan 8.360 nan 0.000 0.458 273 K N 0.808 121.217 120.400 0.015 0.000 2.057 273 K HA -0.181 4.170 4.320 0.052 0.000 0.207 273 K C 1.567 178.237 176.600 0.117 0.000 1.049 273 K CA 1.532 57.858 56.287 0.064 0.000 0.931 273 K CB 0.133 32.673 32.500 0.068 0.000 0.714 273 K HN 0.032 nan 8.250 nan 0.000 0.440 274 D N 0.372 120.835 120.400 0.106 0.000 2.084 274 D HA -0.160 4.511 4.640 0.052 0.000 0.194 274 D C 2.014 178.443 176.300 0.215 0.000 0.990 274 D CA 1.193 55.297 54.000 0.172 0.000 0.826 274 D CB -0.434 40.453 40.800 0.145 0.000 0.971 274 D HN 0.014 nan 8.370 nan 0.000 0.453 275 V N 1.544 121.512 119.914 0.088 0.000 2.317 275 V HA -0.251 3.900 4.120 0.052 0.000 0.251 275 V C 2.618 178.813 176.094 0.168 0.000 1.065 275 V CA 1.289 63.596 62.300 0.012 0.000 1.049 275 V CB -0.533 31.279 31.823 -0.018 0.000 0.651 275 V HN 0.235 nan 8.190 nan 0.000 0.450 276 L N -0.757 120.599 121.223 0.221 0.000 2.456 276 L HA -0.146 4.225 4.340 0.052 0.000 0.224 276 L C 2.403 179.496 176.870 0.371 0.000 1.148 276 L CA 1.147 56.182 54.840 0.325 0.000 0.825 276 L CB -0.492 41.717 42.059 0.250 0.000 0.937 276 L HN 0.357 nan 8.230 nan 0.000 0.450 277 K N -0.889 119.719 120.400 0.346 0.000 2.283 277 K HA -0.218 4.133 4.320 0.052 0.000 0.202 277 K C 1.908 178.727 176.600 0.364 0.000 1.048 277 K CA 1.108 57.589 56.287 0.323 0.000 0.948 277 K CB -0.181 32.496 32.500 0.295 0.000 0.742 277 K HN 0.208 nan 8.250 nan 0.000 0.458 278 Y N 0.261 120.755 120.300 0.323 0.000 2.165 278 Y HA -0.223 4.359 4.550 0.052 0.000 0.286 278 Y C 1.133 176.943 175.900 -0.150 0.000 1.155 278 Y CA 1.557 59.705 58.100 0.080 0.000 1.164 278 Y CB -0.003 38.318 38.460 -0.232 0.000 0.978 278 Y HN -0.063 nan 8.280 nan 0.000 0.513 279 F N 0.218 120.314 119.950 0.243 0.000 2.692 279 F HA 0.365 4.923 4.527 0.052 0.000 0.303 279 F C 1.443 177.285 175.800 0.070 0.000 1.114 279 F CA -0.105 57.973 58.000 0.129 0.000 1.361 279 F CB -0.804 38.300 39.000 0.173 0.000 1.063 279 F HN 0.060 nan 8.300 nan 0.000 0.550 280 A N 0.000 122.932 122.820 0.186 0.000 2.254 280 A HA 0.000 4.351 4.320 0.052 0.000 0.244 280 A CA 0.000 52.109 52.037 0.121 0.000 0.836 280 A CB 0.000 19.056 19.000 0.093 0.000 0.831 280 A HN 0.000 nan 8.150 nan 0.000 0.486