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 2vax_1_E DATA FIRST_RESID 7 DATA SEQUENCE NRFEASLDAQ DIARISLFTL ESGVILRDVP VAYKSWGRMN VSRDNCVIVC DATA SEQUENCE HTLTSSAHVT SWWPTLFGQG RAFDTSRYFI ICLNYLGSPF GSAGPCSPDP DATA SEQUENCE DAXXXXPYGA KFPRTTIRDD VRIHRQVLDR LGVRQIAAVV GAXMGGMHTL DATA SEQUENCE EWAFFGPEYV RKIVPIATSC RQSGWCAAWF ETQRQCIYDD PKYLDGEYDV DATA SEQUENCE DDQPVRGLET ARKIANLTYK SKPAMDERFH MAPGVXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XGQPIEAVSS YLRYQAQKFA ASFDANCYIA MTLKFDTHDI DATA SEQUENCE SRGRAGSIPE ALAMITQPAL IICARSDGLY SFDEHVEMGR SIPNSRLCVV DATA SEQUENCE DTNEGHDFFV MEADKVNDAV RGFLDQ 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.457 175.510 -0.089 0.000 1.280 7 N CA 0.000 53.032 53.050 -0.030 0.000 0.885 7 N CB 0.000 38.500 38.487 0.022 0.000 1.341 8 R N 1.545 121.897 120.500 -0.247 0.000 2.189 8 R HA 0.066 4.406 4.340 -0.000 0.000 0.223 8 R C 0.691 176.787 176.300 -0.341 0.000 1.092 8 R CA 1.177 57.073 56.100 -0.339 0.000 0.989 8 R CB -0.422 29.600 30.300 -0.464 0.000 0.876 8 R HN 0.326 nan 8.270 nan 0.000 0.457 9 F N 1.648 121.566 119.950 -0.052 0.000 2.128 9 F HA -0.021 4.506 4.527 -0.000 0.000 0.295 9 F C 2.722 178.603 175.800 0.134 0.000 1.100 9 F CA 1.408 59.394 58.000 -0.023 0.000 1.260 9 F CB -0.371 38.446 39.000 -0.307 0.000 1.009 9 F HN 0.111 nan 8.300 nan 0.000 0.476 10 E N 0.991 121.338 120.200 0.244 0.000 2.077 10 E HA -0.204 4.145 4.350 -0.000 0.000 0.193 10 E C 2.330 178.998 176.600 0.113 0.000 0.989 10 E CA 0.987 57.516 56.400 0.215 0.000 0.800 10 E CB -0.212 29.563 29.700 0.124 0.000 0.746 10 E HN 0.304 nan 8.360 nan 0.000 0.452 11 A N 1.024 123.870 122.820 0.043 0.000 1.986 11 A HA -0.216 4.103 4.320 -0.000 0.000 0.220 11 A C 2.284 179.867 177.584 -0.001 0.000 1.171 11 A CA 2.059 54.096 52.037 0.000 0.000 0.640 11 A CB -0.738 18.239 19.000 -0.039 0.000 0.811 11 A HN 0.452 nan 8.150 nan 0.000 0.451 12 S N -1.057 114.658 115.700 0.025 0.000 2.561 12 S HA 0.262 4.732 4.470 -0.000 0.000 0.225 12 S C 0.628 175.214 174.600 -0.024 0.000 0.977 12 S CA -0.226 57.981 58.200 0.012 0.000 0.926 12 S CB -0.578 62.651 63.200 0.048 0.000 0.769 12 S HN 0.390 nan 8.310 nan 0.000 0.533 13 L N 1.784 122.983 121.223 -0.039 0.000 2.456 13 L HA 0.400 4.740 4.340 -0.000 0.000 0.257 13 L C 0.356 177.097 176.870 -0.215 0.000 1.162 13 L CA -0.965 53.768 54.840 -0.180 0.000 0.808 13 L CB 0.263 42.236 42.059 -0.144 0.000 1.136 13 L HN 0.130 nan 8.230 nan 0.000 0.466 14 D N 0.133 120.294 120.400 -0.398 0.000 2.393 14 D HA 0.259 4.898 4.640 -0.000 0.000 0.246 14 D C 0.098 176.335 176.300 -0.104 0.000 1.275 14 D CA -0.196 53.661 54.000 -0.238 0.000 0.979 14 D CB 0.535 41.198 40.800 -0.228 0.000 1.101 14 D HN 0.583 nan 8.370 nan 0.000 0.505 15 A N 0.090 122.894 122.820 -0.027 0.000 2.498 15 A HA 0.370 4.689 4.320 -0.000 0.000 0.239 15 A C 0.167 177.771 177.584 0.034 0.000 1.068 15 A CA 0.129 52.160 52.037 -0.010 0.000 0.766 15 A CB -0.059 18.918 19.000 -0.038 0.000 1.003 15 A HN 0.510 nan 8.150 nan 0.000 0.497 16 Q N 1.173 120.945 119.800 -0.047 0.000 2.534 16 Q HA 0.483 4.823 4.340 -0.000 0.000 0.290 16 Q C -1.746 174.087 176.000 -0.280 0.000 0.991 16 Q CA -1.054 54.640 55.803 -0.180 0.000 0.783 16 Q CB 1.250 29.901 28.738 -0.144 0.000 1.470 16 Q HN 0.591 nan 8.270 nan 0.000 0.406 17 D N 1.080 121.161 120.400 -0.530 0.000 2.312 17 D HA 0.467 5.107 4.640 -0.000 0.000 0.248 17 D C -0.221 175.717 176.300 -0.603 0.000 1.086 17 D CA -0.117 53.500 54.000 -0.638 0.000 0.948 17 D CB 1.285 41.486 40.800 -0.998 0.000 1.162 17 D HN 0.380 nan 8.370 nan 0.000 0.446 18 I N 1.103 121.492 120.570 -0.301 0.000 2.468 18 I HA 0.305 4.475 4.170 -0.000 0.000 0.285 18 I C -0.098 176.053 176.117 0.056 0.000 1.039 18 I CA -0.672 60.575 61.300 -0.088 0.000 1.074 18 I CB 1.375 39.355 38.000 -0.034 0.000 1.228 18 I HN 0.265 nan 8.210 nan 0.000 0.436 19 A N 7.688 130.632 122.820 0.207 0.000 2.304 19 A HA 0.753 5.072 4.320 -0.000 0.000 0.301 19 A C -0.053 177.607 177.584 0.126 0.000 1.132 19 A CA -0.575 51.583 52.037 0.201 0.000 0.819 19 A CB 0.755 19.904 19.000 0.249 0.000 1.094 19 A HN 0.729 nan 8.150 nan 0.000 0.492 20 R N 1.910 122.470 120.500 0.101 0.000 2.393 20 R HA 0.465 4.804 4.340 -0.000 0.000 0.315 20 R C -1.264 175.089 176.300 0.088 0.000 0.952 20 R CA -0.649 55.504 56.100 0.089 0.000 0.842 20 R CB 1.487 31.831 30.300 0.075 0.000 1.163 20 R HN 0.535 nan 8.270 nan 0.000 0.450 21 I N 2.898 123.525 120.570 0.094 0.000 2.321 21 I HA 0.061 4.230 4.170 -0.000 0.000 0.291 21 I C 1.635 177.823 176.117 0.119 0.000 0.998 21 I CA -0.089 61.273 61.300 0.104 0.000 1.227 21 I CB 1.515 39.575 38.000 0.099 0.000 1.368 21 I HN 0.740 nan 8.210 nan 0.000 0.466 22 S N 7.001 122.765 115.700 0.106 0.000 2.406 22 S HA 0.115 4.585 4.470 -0.000 0.000 0.228 22 S C 0.583 175.250 174.600 0.113 0.000 1.020 22 S CA 0.457 58.715 58.200 0.097 0.000 0.965 22 S CB 0.036 63.280 63.200 0.073 0.000 0.798 22 S HN 0.562 nan 8.310 nan 0.000 0.488 23 L N 0.447 121.750 121.223 0.133 0.000 2.470 23 L HA 0.622 4.962 4.340 -0.000 0.000 0.268 23 L C -1.517 175.485 176.870 0.220 0.000 0.964 23 L CA -0.685 54.239 54.840 0.140 0.000 0.839 23 L CB 2.291 44.399 42.059 0.083 0.000 1.276 23 L HN 0.255 nan 8.230 nan 0.000 0.403 24 F N 1.371 121.346 119.950 0.041 0.000 2.557 24 F HA 0.468 4.995 4.527 -0.000 0.000 0.316 24 F C -0.213 175.594 175.800 0.011 0.000 1.141 24 F CA -0.257 57.762 58.000 0.032 0.000 0.922 24 F CB 2.010 41.038 39.000 0.047 0.000 1.194 24 F HN 0.290 nan 8.300 nan 0.000 0.443 25 T N 7.210 121.364 114.554 -0.668 0.000 2.727 25 T HA 0.398 4.747 4.350 -0.000 0.000 0.298 25 T C 0.242 174.532 174.700 -0.683 0.000 0.942 25 T CA -0.389 61.409 62.100 -0.504 0.000 0.997 25 T CB 0.192 68.859 68.868 -0.335 0.000 0.917 25 T HN 0.386 nan 8.240 nan 0.000 0.487 26 L N 3.156 124.185 121.223 -0.323 0.000 2.473 26 L HA 0.147 4.487 4.340 -0.000 0.000 0.268 26 L C 2.161 178.929 176.870 -0.169 0.000 1.215 26 L CA -0.322 54.419 54.840 -0.164 0.000 0.823 26 L CB 0.417 42.439 42.059 -0.060 0.000 1.099 26 L HN 0.748 nan 8.230 nan 0.000 0.483 27 E N 0.203 120.333 120.200 -0.116 0.000 2.338 27 E HA -0.183 4.167 4.350 -0.000 0.000 0.197 27 E C 1.704 178.248 176.600 -0.093 0.000 1.007 27 E CA 1.100 57.434 56.400 -0.110 0.000 0.849 27 E CB -0.003 29.641 29.700 -0.092 0.000 0.774 27 E HN 0.758 nan 8.360 nan 0.000 0.506 28 S N 0.231 115.880 115.700 -0.086 0.000 2.419 28 S HA -0.011 4.459 4.470 -0.000 0.000 0.235 28 S C 1.863 176.416 174.600 -0.078 0.000 1.019 28 S CA 0.948 59.102 58.200 -0.076 0.000 0.982 28 S CB -0.420 62.734 63.200 -0.076 0.000 0.789 28 S HN 0.700 nan 8.310 nan 0.000 0.490 29 G N -0.256 108.487 108.800 -0.095 0.000 2.179 29 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.220 29 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.220 29 G C 0.026 174.875 174.900 -0.085 0.000 0.990 29 G CA -0.115 44.930 45.100 -0.091 0.000 0.646 29 G HN 0.691 nan 8.290 nan 0.000 0.517 30 V N 1.657 121.518 119.914 -0.087 0.000 2.614 30 V HA 0.472 4.592 4.120 -0.000 0.000 0.291 30 V C 0.875 176.926 176.094 -0.072 0.000 1.049 30 V CA 0.072 62.326 62.300 -0.077 0.000 1.038 30 V CB 1.442 33.208 31.823 -0.095 0.000 0.980 30 V HN 0.301 nan 8.190 nan 0.000 0.481 31 I N 5.690 126.236 120.570 -0.040 0.000 2.321 31 I HA 0.339 4.508 4.170 -0.000 0.000 0.291 31 I C -0.137 176.004 176.117 0.040 0.000 0.998 31 I CA -0.034 61.258 61.300 -0.014 0.000 1.227 31 I CB 1.107 39.101 38.000 -0.010 0.000 1.368 31 I HN 0.389 nan 8.210 nan 0.000 0.466 32 L N 7.128 128.406 121.223 0.093 0.000 2.326 32 L HA 0.513 4.853 4.340 -0.000 0.000 0.278 32 L C 0.161 177.137 176.870 0.177 0.000 1.092 32 L CA -0.514 54.419 54.840 0.156 0.000 0.810 32 L CB 0.676 42.851 42.059 0.193 0.000 1.153 32 L HN 0.538 nan 8.230 nan 0.000 0.439 33 R N 1.334 121.943 120.500 0.182 0.000 2.589 33 R HA 0.242 4.582 4.340 -0.000 0.000 0.293 33 R C -0.727 175.666 176.300 0.156 0.000 0.963 33 R CA -0.964 55.222 56.100 0.145 0.000 0.905 33 R CB 1.315 31.677 30.300 0.103 0.000 1.144 33 R HN 0.636 nan 8.270 nan 0.000 0.459 34 D N 1.160 121.636 120.400 0.127 0.000 2.803 34 D HA -0.144 4.496 4.640 -0.000 0.000 0.233 34 D C -1.215 175.166 176.300 0.135 0.000 1.182 34 D CA 0.461 54.528 54.000 0.111 0.000 0.726 34 D CB -0.324 40.526 40.800 0.083 0.000 0.987 34 D HN 0.180 nan 8.370 nan 0.000 0.412 35 V N 2.757 122.758 119.914 0.145 0.000 2.364 35 V HA 0.475 4.595 4.120 -0.000 0.000 0.272 35 V C -1.510 174.657 176.094 0.122 0.000 1.036 35 V CA -1.256 61.139 62.300 0.159 0.000 0.880 35 V CB 1.332 33.243 31.823 0.148 0.000 0.991 35 V HN 0.296 nan 8.190 nan 0.000 0.460 36 P HA 0.281 nan 4.420 nan 0.000 0.279 36 P C -0.853 176.511 177.300 0.107 0.000 1.239 36 P CA -0.193 62.968 63.100 0.102 0.000 0.789 36 P CB 1.578 33.332 31.700 0.089 0.000 0.933 37 V N 2.786 122.772 119.914 0.120 0.000 2.380 37 V HA 0.469 4.589 4.120 -0.000 0.000 0.286 37 V C 0.505 176.699 176.094 0.167 0.000 1.015 37 V CA -0.884 61.506 62.300 0.150 0.000 0.834 37 V CB 1.100 33.022 31.823 0.165 0.000 1.009 37 V HN 0.714 nan 8.190 nan 0.000 0.428 38 A N 5.507 128.393 122.820 0.110 0.000 2.371 38 A HA 0.850 5.170 4.320 -0.000 0.000 0.257 38 A C -0.630 176.995 177.584 0.068 0.000 1.089 38 A CA -0.011 52.043 52.037 0.028 0.000 0.794 38 A CB 0.427 19.436 19.000 0.015 0.000 1.029 38 A HN 1.260 nan 8.150 nan 0.000 0.488 39 Y N -1.185 119.037 120.300 -0.129 0.000 2.725 39 Y HA 0.813 5.363 4.550 -0.000 0.000 0.333 39 Y C -0.923 174.781 175.900 -0.326 0.000 1.242 39 Y CA -1.477 56.493 58.100 -0.217 0.000 1.059 39 Y CB 1.210 39.556 38.460 -0.190 0.000 1.306 39 Y HN 0.617 nan 8.280 nan 0.000 0.454 40 K N 1.176 121.415 120.400 -0.269 0.000 2.525 40 K HA 0.738 5.058 4.320 -0.000 0.000 0.254 40 K C -1.650 174.478 176.600 -0.786 0.000 0.934 40 K CA -0.163 55.722 56.287 -0.669 0.000 0.802 40 K CB 2.160 34.070 32.500 -0.983 0.000 1.295 40 K HN 1.058 nan 8.250 nan 0.000 0.433 41 S N 2.294 117.484 115.700 -0.850 0.000 2.632 41 S HA 0.761 5.231 4.470 -0.000 0.000 0.289 41 S C -1.207 172.918 174.600 -0.792 0.000 1.115 41 S CA -0.939 56.806 58.200 -0.758 0.000 0.889 41 S CB 1.052 63.966 63.200 -0.476 0.000 1.116 41 S HN 0.524 nan 8.310 nan 0.000 0.486 42 W N 0.119 121.331 121.300 -0.147 0.000 3.138 42 W HA 0.571 5.230 4.660 -0.001 0.000 0.331 42 W C 0.495 177.052 176.519 0.063 0.000 1.166 42 W CA 0.004 57.346 57.345 -0.005 0.000 1.212 42 W CB 1.593 31.082 29.460 0.048 0.000 1.399 42 W HN 1.469 nan 8.180 nan 0.000 0.514 43 G N 1.979 110.986 108.800 0.346 0.000 2.698 43 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.225 43 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.225 43 G C -1.260 173.871 174.900 0.385 0.000 1.345 43 G CA -0.776 44.513 45.100 0.316 0.000 0.871 43 G HN 0.580 nan 8.290 nan 0.000 0.540 44 R N -0.943 119.745 120.500 0.315 0.000 2.725 44 R HA 0.601 4.941 4.340 -0.000 0.000 0.277 44 R C 0.216 176.585 176.300 0.114 0.000 0.987 44 R CA -1.020 55.200 56.100 0.201 0.000 0.901 44 R CB 1.273 31.629 30.300 0.092 0.000 1.207 44 R HN 0.634 nan 8.270 nan 0.000 0.463 45 M N 3.403 122.928 119.600 -0.125 0.000 2.228 45 M HA 0.068 4.548 4.480 -0.000 0.000 0.351 45 M C 0.358 176.621 176.300 -0.062 0.000 1.233 45 M CA -0.230 54.979 55.300 -0.151 0.000 1.129 45 M CB 0.689 33.061 32.600 -0.379 0.000 1.604 45 M HN 0.650 nan 8.290 nan 0.000 0.457 46 N N 2.547 121.235 118.700 -0.021 0.000 2.294 46 N HA 0.064 4.804 4.740 -0.000 0.000 0.248 46 N C 0.449 175.939 175.510 -0.034 0.000 1.300 46 N CA -0.544 52.494 53.050 -0.021 0.000 0.925 46 N CB 0.084 38.564 38.487 -0.012 0.000 1.188 46 N HN 0.425 nan 8.380 nan 0.000 0.512 47 V N -0.755 119.144 119.914 -0.025 0.000 2.548 47 V HA -0.120 4.000 4.120 -0.000 0.000 0.249 47 V C 2.198 178.279 176.094 -0.022 0.000 1.055 47 V CA 1.761 64.045 62.300 -0.025 0.000 1.065 47 V CB -0.916 30.896 31.823 -0.018 0.000 0.681 47 V HN 0.744 nan 8.190 nan 0.000 0.462 48 S N -1.043 114.649 115.700 -0.014 0.000 2.555 48 S HA 0.025 4.495 4.470 -0.000 0.000 0.230 48 S C 1.022 175.619 174.600 -0.004 0.000 0.978 48 S CA 0.051 58.248 58.200 -0.006 0.000 0.934 48 S CB -0.379 62.822 63.200 0.000 0.000 0.766 48 S HN 0.571 nan 8.310 nan 0.000 0.533 49 R N 1.093 121.581 120.500 -0.019 0.000 3.405 49 R HA -0.162 4.178 4.340 -0.000 0.000 0.258 49 R C -0.539 175.764 176.300 0.006 0.000 1.030 49 R CA 1.085 57.168 56.100 -0.028 0.000 0.691 49 R CB -1.647 28.631 30.300 -0.037 0.000 1.093 49 R HN 0.492 nan 8.270 nan 0.000 0.448 50 D N -1.381 119.032 120.400 0.021 0.000 2.582 50 D HA -0.018 4.621 4.640 -0.000 0.000 0.246 50 D C 0.084 176.421 176.300 0.062 0.000 1.334 50 D CA -0.329 53.690 54.000 0.032 0.000 0.805 50 D CB -0.194 40.622 40.800 0.027 0.000 1.087 50 D HN 0.304 nan 8.370 nan 0.000 0.499 51 N N 0.448 119.209 118.700 0.102 0.000 2.380 51 N HA 0.065 4.804 4.740 -0.000 0.000 0.255 51 N C -0.456 175.223 175.510 0.281 0.000 1.158 51 N CA -0.545 52.630 53.050 0.208 0.000 0.878 51 N CB -0.661 37.922 38.487 0.159 0.000 1.138 51 N HN 0.156 nan 8.380 nan 0.000 0.509 52 C N 0.901 120.300 119.300 0.166 0.000 2.514 52 C HA 0.593 5.053 4.460 -0.000 0.000 0.392 52 C C -0.034 174.936 174.990 -0.034 0.000 1.294 52 C CA -0.250 58.864 59.018 0.160 0.000 1.957 52 C CB -0.371 27.459 27.740 0.149 0.000 2.541 52 C HN 0.251 nan 8.230 nan 0.000 0.569 53 V N 8.335 128.183 119.914 -0.109 0.000 2.444 53 V HA 0.413 4.533 4.120 -0.000 0.000 0.294 53 V C -0.006 175.906 176.094 -0.303 0.000 1.022 53 V CA -0.233 61.909 62.300 -0.264 0.000 0.850 53 V CB 1.478 33.075 31.823 -0.377 0.000 0.992 53 V HN 0.770 nan 8.190 nan 0.000 0.426 54 I N 5.367 125.736 120.570 -0.335 0.000 2.315 54 I HA 0.405 4.574 4.170 -0.000 0.000 0.291 54 I C -0.361 175.589 176.117 -0.277 0.000 1.006 54 I CA -0.578 60.511 61.300 -0.352 0.000 1.265 54 I CB 1.703 39.364 38.000 -0.565 0.000 1.387 54 I HN 0.263 nan 8.210 nan 0.000 0.475 55 V N 5.889 125.668 119.914 -0.225 0.000 2.398 55 V HA 0.256 4.375 4.120 -0.000 0.000 0.286 55 V C -0.204 175.920 176.094 0.051 0.000 1.026 55 V CA -0.580 61.655 62.300 -0.108 0.000 0.868 55 V CB 1.394 33.082 31.823 -0.226 0.000 0.982 55 V HN 0.797 nan 8.190 nan 0.000 0.443 56 C N 5.348 124.733 119.300 0.141 0.000 2.285 56 C HA 0.551 5.010 4.460 -0.000 0.000 0.335 56 C C 0.676 175.788 174.990 0.204 0.000 1.267 56 C CA -0.833 58.286 59.018 0.170 0.000 1.762 56 C CB -0.809 27.098 27.740 0.279 0.000 2.365 56 C HN 1.080 nan 8.230 nan 0.000 0.527 57 H N 0.841 119.965 119.070 0.090 0.000 2.408 57 H HA 0.571 5.127 4.556 -0.000 0.000 0.352 57 H C 0.625 176.008 175.328 0.091 0.000 1.607 57 H CA -0.120 56.031 56.048 0.172 0.000 1.445 57 H CB 0.055 29.919 29.762 0.170 0.000 1.664 57 H HN 0.575 nan 8.280 nan 0.000 0.605 58 T N -1.711 112.831 114.554 -0.020 0.000 2.862 58 T HA 0.118 4.468 4.350 -0.000 0.000 0.276 58 T C 1.336 176.127 174.700 0.151 0.000 0.974 58 T CA -0.421 61.628 62.100 -0.086 0.000 0.966 58 T CB 0.943 69.591 68.868 -0.365 0.000 1.072 58 T HN 0.626 nan 8.240 nan 0.000 0.538 59 L N 1.166 122.450 121.223 0.102 0.000 2.010 59 L HA -0.099 4.240 4.340 -0.000 0.000 0.219 59 L C 2.373 179.374 176.870 0.219 0.000 1.077 59 L CA 2.895 57.792 54.840 0.096 0.000 0.773 59 L CB -1.147 40.952 42.059 0.067 0.000 0.892 59 L HN 1.068 nan 8.230 nan 0.000 0.436 60 T N -3.709 110.965 114.554 0.200 0.000 3.092 60 T HA 0.264 4.614 4.350 -0.000 0.000 0.258 60 T C 0.700 175.704 174.700 0.508 0.000 1.031 60 T CA 0.115 62.423 62.100 0.348 0.000 0.925 60 T CB -0.626 68.340 68.868 0.163 0.000 1.036 60 T HN 0.534 nan 8.240 nan 0.000 0.544 61 S N 1.516 117.365 115.700 0.249 0.000 2.707 61 S HA 0.683 5.153 4.470 -0.000 0.000 0.276 61 S C 0.515 175.040 174.600 -0.125 0.000 1.179 61 S CA -0.257 57.946 58.200 0.005 0.000 0.992 61 S CB 1.354 64.359 63.200 -0.324 0.000 1.030 61 S HN 0.611 nan 8.310 nan 0.000 0.554 62 S N 0.220 115.661 115.700 -0.432 0.000 2.623 62 S HA 0.673 5.143 4.470 -0.000 0.000 0.278 62 S C 1.201 175.512 174.600 -0.482 0.000 1.148 62 S CA -0.407 57.500 58.200 -0.488 0.000 1.028 62 S CB 0.127 63.004 63.200 -0.538 0.000 1.145 62 S HN 1.359 nan 8.310 nan 0.000 0.523 63 A N -0.698 121.955 122.820 -0.280 0.000 2.206 63 A HA 0.149 4.469 4.320 -0.000 0.000 0.211 63 A C 0.528 178.068 177.584 -0.073 0.000 1.158 63 A CA 0.439 52.357 52.037 -0.199 0.000 0.761 63 A CB -1.096 17.775 19.000 -0.214 0.000 0.801 63 A HN 0.821 nan 8.150 nan 0.000 0.473 64 H N -0.264 118.834 119.070 0.048 0.000 2.998 64 H HA 0.277 4.833 4.556 -0.000 0.000 0.241 64 H C 1.231 176.624 175.328 0.108 0.000 1.852 64 H CA -0.063 56.068 56.048 0.138 0.000 1.419 64 H CB -0.110 29.669 29.762 0.028 0.000 1.793 64 H HN 0.072 nan 8.280 nan 0.000 0.553 65 V N 1.107 121.106 119.914 0.142 0.000 2.453 65 V HA -0.319 3.801 4.120 -0.000 0.000 0.252 65 V C 2.332 178.100 176.094 -0.543 0.000 1.068 65 V CA 2.394 64.481 62.300 -0.355 0.000 1.070 65 V CB -0.685 31.070 31.823 -0.114 0.000 0.664 65 V HN 0.828 nan 8.190 nan 0.000 0.461 66 T N -1.203 113.091 114.554 -0.433 0.000 2.869 66 T HA -0.212 4.138 4.350 -0.000 0.000 0.270 66 T C 1.836 176.437 174.700 -0.166 0.000 1.082 66 T CA 1.651 63.480 62.100 -0.451 0.000 1.123 66 T CB -0.559 68.005 68.868 -0.507 0.000 0.856 66 T HN 0.666 nan 8.240 nan 0.000 0.499 67 S N 0.428 116.081 115.700 -0.079 0.000 2.496 67 S HA 0.022 4.492 4.470 -0.000 0.000 0.224 67 S C 1.712 176.415 174.600 0.171 0.000 0.996 67 S CA 0.162 58.401 58.200 0.065 0.000 0.927 67 S CB -0.695 62.583 63.200 0.130 0.000 0.774 67 S HN 0.926 nan 8.310 nan 0.000 0.524 68 W N -2.486 118.887 121.300 0.121 0.000 2.592 68 W HA 0.494 5.154 4.660 -0.000 0.000 0.306 68 W C -0.366 176.297 176.519 0.241 0.000 0.991 68 W CA -0.618 56.789 57.345 0.103 0.000 1.430 68 W CB -0.235 29.225 29.460 0.000 0.000 1.017 68 W HN 0.284 nan 8.180 nan 0.000 0.557 69 W N 3.857 124.940 121.300 -0.362 0.000 1.903 69 W HA 0.326 4.986 4.660 -0.000 0.000 0.349 69 W C -1.560 174.936 176.519 -0.037 0.000 0.814 69 W CA -2.968 54.255 57.345 -0.204 0.000 2.728 69 W CB -0.323 28.885 29.460 -0.420 0.000 1.621 69 W HN -0.237 nan 8.180 nan 0.000 0.644 70 P HA -0.163 nan 4.420 nan 0.000 0.216 70 P C 1.574 178.945 177.300 0.118 0.000 1.150 70 P CA 2.309 65.473 63.100 0.108 0.000 0.837 70 P CB -0.262 31.472 31.700 0.056 0.000 0.786 71 T N -3.854 110.728 114.554 0.046 0.000 3.160 71 T HA 0.060 4.409 4.350 -0.000 0.000 0.257 71 T C 1.550 176.152 174.700 -0.163 0.000 1.147 71 T CA 0.234 62.312 62.100 -0.035 0.000 1.064 71 T CB -0.896 67.946 68.868 -0.044 0.000 0.949 71 T HN -0.103 nan 8.240 nan 0.000 0.526 72 L N -0.316 120.748 121.223 -0.265 0.000 2.492 72 L HA 0.442 4.782 4.340 -0.000 0.000 0.223 72 L C -0.042 176.436 176.870 -0.653 0.000 1.132 72 L CA 0.439 54.878 54.840 -0.668 0.000 0.850 72 L CB -0.278 41.069 42.059 -1.187 0.000 0.966 72 L HN 0.257 nan 8.230 nan 0.000 0.454 73 F N -0.590 119.224 119.950 -0.226 0.000 2.399 73 F HA 0.630 5.156 4.527 -0.001 0.000 0.334 73 F C 0.975 176.706 175.800 -0.116 0.000 1.097 73 F CA -0.179 57.726 58.000 -0.159 0.000 1.076 73 F CB 1.239 40.095 39.000 -0.239 0.000 1.162 73 F HN -0.038 nan 8.300 nan 0.000 0.495 74 G N 1.842 110.697 108.800 0.092 0.000 2.354 74 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.582 74 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.582 74 G C -1.438 173.474 174.900 0.022 0.000 1.316 74 G CA -1.226 43.911 45.100 0.061 0.000 0.995 74 G HN 0.696 nan 8.290 nan 0.000 0.573 75 Q N 0.412 120.223 119.800 0.019 0.000 2.269 75 Q HA 0.353 4.692 4.340 -0.000 0.000 0.300 75 Q C 1.586 177.575 176.000 -0.018 0.000 1.070 75 Q CA 1.818 57.623 55.803 0.003 0.000 0.957 75 Q CB -0.072 28.668 28.738 0.003 0.000 1.131 75 Q HN 2.628 nan 8.270 nan 0.000 0.377 76 G N 3.866 112.652 108.800 -0.024 0.000 2.205 76 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.269 76 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.269 76 G C 0.112 174.973 174.900 -0.065 0.000 0.977 76 G CA 0.597 45.674 45.100 -0.037 0.000 0.652 76 G HN 0.596 nan 8.290 nan 0.000 0.539 77 R N -0.377 120.072 120.500 -0.085 0.000 2.531 77 R HA 0.739 5.079 4.340 -0.000 0.000 0.260 77 R C 1.802 177.970 176.300 -0.220 0.000 1.144 77 R CA 0.018 56.017 56.100 -0.169 0.000 1.171 77 R CB -0.229 29.958 30.300 -0.188 0.000 1.199 77 R HN 0.375 nan 8.270 nan 0.000 0.594 78 A N 0.793 123.359 122.820 -0.423 0.000 1.877 78 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 78 A C 0.477 177.825 177.584 -0.393 0.000 1.186 78 A CA 1.271 52.997 52.037 -0.518 0.000 0.620 78 A CB -0.349 18.108 19.000 -0.905 0.000 0.822 78 A HN 0.417 nan 8.150 nan 0.000 0.443 79 F N 1.344 121.026 119.950 -0.447 0.000 2.467 79 F HA 0.288 4.814 4.527 -0.001 0.000 0.349 79 F C 0.005 175.676 175.800 -0.214 0.000 1.182 79 F CA -1.982 55.726 58.000 -0.488 0.000 1.279 79 F CB -0.300 38.014 39.000 -1.143 0.000 1.626 79 F HN 0.064 nan 8.300 nan 0.000 0.596 80 D N 1.609 122.126 120.400 0.195 0.000 2.374 80 D HA 0.015 4.655 4.640 -0.000 0.000 0.240 80 D C 1.349 177.763 176.300 0.189 0.000 1.229 80 D CA 0.148 54.240 54.000 0.155 0.000 0.895 80 D CB 0.869 41.740 40.800 0.119 0.000 1.046 80 D HN 0.462 nan 8.370 nan 0.000 0.498 81 T N -0.163 114.497 114.554 0.176 0.000 3.155 81 T HA -0.076 4.273 4.350 -0.000 0.000 0.264 81 T C 1.605 176.384 174.700 0.130 0.000 1.160 81 T CA 0.393 62.615 62.100 0.203 0.000 1.075 81 T CB 0.084 69.094 68.868 0.236 0.000 0.921 81 T HN 0.125 nan 8.240 nan 0.000 0.533 82 S N 1.167 116.905 115.700 0.062 0.000 2.478 82 S HA 0.169 4.638 4.470 -0.000 0.000 0.222 82 S C 1.995 176.557 174.600 -0.064 0.000 1.008 82 S CA 0.023 58.228 58.200 0.008 0.000 0.928 82 S CB 0.053 63.247 63.200 -0.010 0.000 0.781 82 S HN 0.564 nan 8.310 nan 0.000 0.518 83 R N -0.924 119.479 120.500 -0.162 0.000 2.279 83 R HA 0.287 4.627 4.340 -0.000 0.000 0.195 83 R C -0.512 175.509 176.300 -0.464 0.000 0.905 83 R CA 0.356 56.201 56.100 -0.424 0.000 1.044 83 R CB 0.441 30.267 30.300 -0.790 0.000 1.056 83 R HN 0.330 nan 8.270 nan 0.000 0.535 84 Y N -0.799 119.550 120.300 0.081 0.000 2.545 84 Y HA 0.318 4.868 4.550 -0.000 0.000 0.348 84 Y C -0.853 175.159 175.900 0.187 0.000 1.002 84 Y CA -1.561 56.602 58.100 0.105 0.000 1.039 84 Y CB 1.644 40.140 38.460 0.061 0.000 1.271 84 Y HN -0.190 nan 8.280 nan 0.000 0.467 85 F N 4.871 124.951 119.950 0.217 0.000 2.390 85 F HA 0.531 5.058 4.527 -0.000 0.000 0.361 85 F C -1.083 174.799 175.800 0.137 0.000 1.124 85 F CA -1.076 57.014 58.000 0.152 0.000 1.149 85 F CB 0.220 39.270 39.000 0.082 0.000 1.160 85 F HN 0.181 nan 8.300 nan 0.000 0.501 86 I N 8.468 128.905 120.570 -0.222 0.000 2.354 86 I HA 0.427 4.597 4.170 -0.000 0.000 0.292 86 I C -0.323 175.609 176.117 -0.308 0.000 0.989 86 I CA -0.700 60.489 61.300 -0.185 0.000 1.188 86 I CB 1.239 39.274 38.000 0.059 0.000 1.342 86 I HN 0.641 nan 8.210 nan 0.000 0.457 87 I N 5.691 126.056 120.570 -0.340 0.000 2.647 87 I HA 0.492 4.662 4.170 -0.000 0.000 0.295 87 I C -1.401 174.655 176.117 -0.102 0.000 1.078 87 I CA -0.356 60.771 61.300 -0.289 0.000 1.048 87 I CB 2.387 40.111 38.000 -0.459 0.000 1.239 87 I HN 0.680 nan 8.210 nan 0.000 0.421 88 C N 7.925 127.216 119.300 -0.015 0.000 2.396 88 C HA 0.694 5.154 4.460 -0.000 0.000 0.321 88 C C -0.922 174.031 174.990 -0.062 0.000 1.233 88 C CA -0.523 58.502 59.018 0.012 0.000 1.440 88 C CB 0.511 28.353 27.740 0.170 0.000 2.110 88 C HN 0.645 nan 8.230 nan 0.000 0.473 89 L N 5.593 126.710 121.223 -0.176 0.000 2.317 89 L HA 0.505 4.845 4.340 -0.000 0.000 0.281 89 L C 0.536 177.263 176.870 -0.239 0.000 1.024 89 L CA 0.034 54.679 54.840 -0.326 0.000 0.810 89 L CB 0.896 42.438 42.059 -0.862 0.000 1.240 89 L HN 0.698 nan 8.230 nan 0.000 0.427 90 N N 1.276 119.958 118.700 -0.030 0.000 2.530 90 N HA 0.136 4.876 4.740 -0.000 0.000 0.273 90 N C -1.039 174.637 175.510 0.277 0.000 1.173 90 N CA -0.395 52.755 53.050 0.167 0.000 0.967 90 N CB 0.553 39.127 38.487 0.145 0.000 1.109 90 N HN 0.430 nan 8.380 nan 0.000 0.453 91 Y N 1.898 122.442 120.300 0.406 0.000 2.326 91 Y HA 0.157 4.706 4.550 -0.000 0.000 0.333 91 Y C 0.753 176.742 175.900 0.147 0.000 1.240 91 Y CA -0.938 57.282 58.100 0.200 0.000 1.365 91 Y CB 0.765 39.223 38.460 -0.002 0.000 1.289 91 Y HN 0.270 nan 8.280 nan 0.000 0.548 92 L N 1.833 123.219 121.223 0.272 0.000 2.485 92 L HA 0.149 4.488 4.340 -0.000 0.000 0.275 92 L C 1.251 178.200 176.870 0.131 0.000 1.207 92 L CA 1.012 55.964 54.840 0.187 0.000 0.855 92 L CB 0.011 42.214 42.059 0.240 0.000 1.114 92 L HN 1.093 nan 8.230 nan 0.000 0.485 93 G N 1.445 110.173 108.800 -0.120 0.000 2.217 93 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.246 93 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.246 93 G C 0.391 175.185 174.900 -0.177 0.000 0.990 93 G CA 0.227 45.200 45.100 -0.211 0.000 0.627 93 G HN 0.664 nan 8.290 nan 0.000 0.522 94 S N 1.382 117.037 115.700 -0.074 0.000 2.592 94 S HA 0.574 5.044 4.470 -0.000 0.000 0.271 94 S C -0.599 173.799 174.600 -0.337 0.000 1.326 94 S CA -0.498 57.657 58.200 -0.075 0.000 1.024 94 S CB 1.441 64.751 63.200 0.185 0.000 0.921 94 S HN 0.129 nan 8.310 nan 0.000 0.527 95 P HA 0.144 nan 4.420 nan 0.000 0.245 95 P C -0.228 176.723 177.300 -0.583 0.000 1.212 95 P CA 0.437 63.032 63.100 -0.843 0.000 0.774 95 P CB -0.124 30.663 31.700 -1.521 0.000 0.999 96 F N 0.061 119.966 119.950 -0.075 0.000 2.925 96 F HA 0.515 5.042 4.527 -0.000 0.000 0.302 96 F C 1.715 177.519 175.800 0.005 0.000 1.189 96 F CA -0.008 57.986 58.000 -0.009 0.000 1.346 96 F CB 0.152 39.153 39.000 0.002 0.000 0.954 96 F HN 0.070 nan 8.300 nan 0.000 0.506 97 G N -0.882 107.986 108.800 0.113 0.000 2.612 97 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.200 97 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.200 97 G C 0.538 175.476 174.900 0.064 0.000 1.053 97 G CA -0.194 44.956 45.100 0.083 0.000 0.707 97 G HN 0.217 nan 8.290 nan 0.000 0.497 98 S N 1.208 116.956 115.700 0.080 0.000 2.600 98 S HA 0.600 5.069 4.470 -0.000 0.000 0.265 98 S C 0.928 175.543 174.600 0.025 0.000 1.325 98 S CA 0.234 58.486 58.200 0.086 0.000 1.002 98 S CB 1.180 64.468 63.200 0.146 0.000 0.921 98 S HN 1.654 nan 8.310 nan 0.000 0.554 99 A N 0.791 123.644 122.820 0.056 0.000 2.546 99 A HA 0.519 4.839 4.320 -0.000 0.000 0.243 99 A C 0.792 178.128 177.584 -0.414 0.000 1.063 99 A CA 0.550 52.600 52.037 0.022 0.000 0.757 99 A CB -0.791 18.349 19.000 0.234 0.000 0.991 99 A HN 1.073 nan 8.150 nan 0.000 0.503 100 G N 1.410 109.744 108.800 -0.777 0.000 2.554 100 G HA2 0.509 4.469 3.960 -0.000 0.000 0.306 100 G HA3 0.509 4.469 3.960 -0.000 0.000 0.306 100 G C -2.625 171.732 174.900 -0.906 0.000 1.320 100 G CA -0.194 43.977 45.100 -1.547 0.000 0.800 100 G HN 0.214 nan 8.290 nan 0.000 0.481 101 P HA -0.010 nan 4.420 nan 0.000 0.218 101 P C 1.512 178.799 177.300 -0.022 0.000 1.146 101 P CA 1.259 64.297 63.100 -0.103 0.000 0.820 101 P CB 0.166 31.837 31.700 -0.048 0.000 0.778 102 C N -1.838 117.405 119.300 -0.095 0.000 2.673 102 C HA 0.167 4.626 4.460 -0.000 0.000 0.264 102 C C 1.447 176.448 174.990 0.017 0.000 1.304 102 C CA 0.134 59.139 59.018 -0.022 0.000 1.727 102 C CB -1.210 26.505 27.740 -0.040 0.000 1.932 102 C HN 0.263 nan 8.230 nan 0.000 0.563 103 S N 1.447 117.176 115.700 0.049 0.000 2.632 103 S HA 0.452 4.922 4.470 -0.000 0.000 0.271 103 S C -3.001 171.652 174.600 0.089 0.000 1.260 103 S CA -1.047 57.208 58.200 0.092 0.000 1.010 103 S CB 0.465 63.733 63.200 0.113 0.000 0.965 103 S HN 0.055 nan 8.310 nan 0.000 0.534 104 P HA 0.141 nan 4.420 nan 0.000 0.264 104 P C -0.827 176.282 177.300 -0.319 0.000 1.193 104 P CA 0.108 63.145 63.100 -0.104 0.000 0.763 104 P CB 0.215 31.881 31.700 -0.056 0.000 0.810 105 D N 4.972 125.074 120.400 -0.495 0.000 2.336 105 D HA 0.070 4.710 4.640 -0.000 0.000 0.249 105 D C -1.210 174.885 176.300 -0.343 0.000 1.213 105 D CA -2.168 51.363 54.000 -0.782 0.000 0.870 105 D CB 0.580 41.016 40.800 -0.605 0.000 1.076 105 D HN 0.215 nan 8.370 nan 0.000 0.483 106 P HA -0.065 nan 4.420 nan 0.000 0.234 106 P C -0.437 176.823 177.300 -0.066 0.000 1.162 106 P CA 0.531 63.580 63.100 -0.084 0.000 0.759 106 P CB 0.334 32.032 31.700 -0.004 0.000 0.813 107 D N 0.319 120.664 120.400 -0.092 0.000 3.139 107 D HA 0.500 5.140 4.640 -0.000 0.000 0.268 107 D C 0.663 176.924 176.300 -0.065 0.000 1.322 107 D CA 0.054 54.021 54.000 -0.056 0.000 0.940 107 D CB 0.415 41.196 40.800 -0.032 0.000 1.050 107 D HN 0.147 nan 8.370 nan 0.000 0.503 114 Y N 1.194 121.519 120.300 0.041 0.000 2.139 114 Y HA -0.019 4.530 4.550 -0.000 0.000 0.282 114 Y C 2.201 178.133 175.900 0.053 0.000 1.179 114 Y CA 2.783 60.939 58.100 0.093 0.000 1.161 114 Y CB -0.751 37.850 38.460 0.235 0.000 0.970 114 Y HN 0.883 nan 8.280 nan 0.000 0.511 115 G N -0.020 108.881 108.800 0.168 0.000 2.611 115 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.301 115 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.301 115 G C 1.206 176.165 174.900 0.098 0.000 1.233 115 G CA 0.763 45.888 45.100 0.042 0.000 0.993 115 G HN 0.791 nan 8.290 nan 0.000 0.553 116 A N -0.882 121.963 122.820 0.041 0.000 2.168 116 A HA 0.263 4.582 4.320 -0.000 0.000 0.215 116 A C 1.956 179.615 177.584 0.125 0.000 1.152 116 A CA 2.184 54.271 52.037 0.084 0.000 0.716 116 A CB -0.183 18.824 19.000 0.012 0.000 0.794 116 A HN 0.391 nan 8.150 nan 0.000 0.465 117 K N -0.799 119.691 120.400 0.149 0.000 2.410 117 K HA 0.206 4.526 4.320 -0.000 0.000 0.200 117 K C -0.300 176.408 176.600 0.180 0.000 1.023 117 K CA -0.508 55.867 56.287 0.146 0.000 1.149 117 K CB -0.628 31.952 32.500 0.133 0.000 0.859 117 K HN 0.508 nan 8.250 nan 0.000 0.514 118 F N 3.300 123.278 119.950 0.047 0.000 2.543 118 F HA 0.100 4.627 4.527 -0.000 0.000 0.375 118 F C -1.707 174.038 175.800 -0.092 0.000 1.075 118 F CA -1.798 56.127 58.000 -0.124 0.000 1.225 118 F CB 0.461 39.358 39.000 -0.171 0.000 1.099 118 F HN -0.024 nan 8.300 nan 0.000 0.561 119 P HA 0.077 nan 4.420 nan 0.000 0.270 119 P C -0.822 176.231 177.300 -0.410 0.000 1.223 119 P CA -0.317 62.482 63.100 -0.502 0.000 0.785 119 P CB 0.473 31.870 31.700 -0.505 0.000 0.923 120 R N 1.069 121.462 120.500 -0.178 0.000 2.522 120 R HA 0.216 4.556 4.340 -0.000 0.000 0.284 120 R C 0.425 176.661 176.300 -0.107 0.000 1.032 120 R CA 0.511 56.559 56.100 -0.087 0.000 1.049 120 R CB -0.227 30.047 30.300 -0.043 0.000 0.956 120 R HN 0.605 nan 8.270 nan 0.000 0.422 121 T N -1.351 113.178 114.554 -0.042 0.000 2.932 121 T HA 0.531 4.881 4.350 -0.000 0.000 0.289 121 T C 0.284 174.963 174.700 -0.035 0.000 1.039 121 T CA -0.832 61.256 62.100 -0.019 0.000 1.024 121 T CB 2.077 70.981 68.868 0.060 0.000 1.090 121 T HN 0.558 nan 8.240 nan 0.000 0.496 122 T N -0.579 113.946 114.554 -0.047 0.000 2.949 122 T HA 0.499 4.848 4.350 -0.000 0.000 0.287 122 T C 1.462 176.075 174.700 -0.144 0.000 1.034 122 T CA -1.148 60.898 62.100 -0.090 0.000 1.018 122 T CB 0.695 69.513 68.868 -0.082 0.000 1.135 122 T HN 0.391 nan 8.240 nan 0.000 0.532 123 I N 0.622 121.045 120.570 -0.244 0.000 2.151 123 I HA -0.151 4.019 4.170 -0.000 0.000 0.243 123 I C 2.710 178.639 176.117 -0.313 0.000 1.080 123 I CA 1.563 62.580 61.300 -0.471 0.000 1.339 123 I CB -1.284 36.346 38.000 -0.616 0.000 1.039 123 I HN 0.750 nan 8.210 nan 0.000 0.409 124 R N 0.513 120.882 120.500 -0.220 0.000 2.120 124 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 124 R C 1.871 178.113 176.300 -0.097 0.000 1.123 124 R CA 1.298 57.286 56.100 -0.187 0.000 0.975 124 R CB -0.241 29.956 30.300 -0.172 0.000 0.866 124 R HN 0.436 nan 8.270 nan 0.000 0.446 125 D N 0.636 121.014 120.400 -0.038 0.000 2.097 125 D HA -0.140 4.499 4.640 -0.000 0.000 0.195 125 D C 1.445 177.751 176.300 0.009 0.000 0.989 125 D CA 1.162 55.222 54.000 0.100 0.000 0.827 125 D CB -0.305 40.572 40.800 0.129 0.000 0.966 125 D HN 0.121 nan 8.370 nan 0.000 0.456 126 D N 0.335 120.684 120.400 -0.086 0.000 2.104 126 D HA -0.114 4.526 4.640 -0.000 0.000 0.194 126 D C 2.301 178.361 176.300 -0.401 0.000 0.994 126 D CA 0.525 54.369 54.000 -0.260 0.000 0.830 126 D CB -0.266 40.518 40.800 -0.026 0.000 0.959 126 D HN 0.060 nan 8.370 nan 0.000 0.452 127 V N 0.866 120.639 119.914 -0.236 0.000 2.343 127 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 127 V C 2.554 178.496 176.094 -0.254 0.000 1.051 127 V CA 1.496 63.542 62.300 -0.424 0.000 1.036 127 V CB -0.333 31.116 31.823 -0.622 0.000 0.654 127 V HN 0.120 nan 8.190 nan 0.000 0.451 128 R N -0.699 119.770 120.500 -0.052 0.000 2.066 128 R HA -0.064 4.276 4.340 -0.000 0.000 0.232 128 R C 2.325 178.710 176.300 0.140 0.000 1.131 128 R CA 1.781 57.975 56.100 0.157 0.000 0.955 128 R CB -0.308 30.175 30.300 0.305 0.000 0.851 128 R HN 0.464 nan 8.270 nan 0.000 0.432 129 I N -0.089 120.431 120.570 -0.083 0.000 2.353 129 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 129 I C 1.663 177.809 176.117 0.049 0.000 1.119 129 I CA 1.393 62.499 61.300 -0.323 0.000 1.417 129 I CB 0.006 37.491 38.000 -0.858 0.000 1.078 129 I HN 0.313 nan 8.210 nan 0.000 0.421 130 H N -0.411 118.691 119.070 0.053 0.000 2.387 130 H HA -0.143 4.413 4.556 -0.000 0.000 0.299 130 H C 2.156 177.667 175.328 0.306 0.000 1.090 130 H CA 0.616 56.790 56.048 0.210 0.000 1.332 130 H CB 0.027 30.037 29.762 0.415 0.000 1.386 130 H HN 0.170 nan 8.280 nan 0.000 0.516 131 R N 1.404 122.147 120.500 0.406 0.000 2.115 131 R HA -0.118 4.222 4.340 -0.000 0.000 0.230 131 R C 1.923 178.342 176.300 0.199 0.000 1.111 131 R CA 1.148 57.481 56.100 0.387 0.000 0.976 131 R CB -0.062 30.334 30.300 0.160 0.000 0.870 131 R HN 0.538 nan 8.270 nan 0.000 0.445 132 Q N -0.330 119.560 119.800 0.150 0.000 2.084 132 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 132 Q C 2.135 178.188 176.000 0.089 0.000 0.978 132 Q CA 1.716 57.583 55.803 0.107 0.000 0.844 132 Q CB 0.039 28.846 28.738 0.116 0.000 0.898 132 Q HN 0.158 nan 8.270 nan 0.000 0.426 133 V N 1.187 121.156 119.914 0.092 0.000 2.307 133 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 133 V C 2.255 178.352 176.094 0.004 0.000 1.045 133 V CA 1.474 63.789 62.300 0.024 0.000 1.024 133 V CB -0.568 31.237 31.823 -0.030 0.000 0.651 133 V HN 0.366 nan 8.190 nan 0.000 0.449 134 L N -0.106 121.162 121.223 0.075 0.000 2.081 134 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 134 L C 2.376 179.297 176.870 0.085 0.000 1.080 134 L CA 1.674 56.571 54.840 0.095 0.000 0.754 134 L CB -0.874 41.313 42.059 0.214 0.000 0.893 134 L HN 0.364 nan 8.230 nan 0.000 0.433 135 D N -0.048 120.401 120.400 0.082 0.000 2.117 135 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 135 D C 2.362 178.678 176.300 0.026 0.000 0.987 135 D CA 1.079 55.105 54.000 0.043 0.000 0.829 135 D CB -0.107 40.703 40.800 0.016 0.000 0.961 135 D HN 0.225 nan 8.370 nan 0.000 0.460 136 R N -0.023 120.493 120.500 0.026 0.000 2.096 136 R HA 0.000 4.340 4.340 -0.000 0.000 0.235 136 R C 2.242 178.545 176.300 0.006 0.000 1.127 136 R CA 0.559 56.671 56.100 0.020 0.000 0.968 136 R CB -0.213 30.106 30.300 0.031 0.000 0.861 136 R HN 0.251 nan 8.270 nan 0.000 0.440 137 L N -0.563 120.654 121.223 -0.010 0.000 2.552 137 L HA 0.101 4.440 4.340 -0.000 0.000 0.227 137 L C 1.181 178.019 176.870 -0.052 0.000 1.146 137 L CA 0.579 55.398 54.840 -0.035 0.000 0.858 137 L CB -0.034 41.996 42.059 -0.048 0.000 0.969 137 L HN 0.458 nan 8.230 nan 0.000 0.451 138 G N 0.103 108.891 108.800 -0.019 0.000 2.136 138 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.242 138 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.242 138 G C 0.232 175.126 174.900 -0.011 0.000 0.989 138 G CA -0.002 45.087 45.100 -0.019 0.000 0.682 138 G HN 0.095 nan 8.290 nan 0.000 0.522 139 V N 0.571 120.496 119.914 0.018 0.000 2.585 139 V HA 0.286 4.406 4.120 -0.000 0.000 0.296 139 V C 1.644 177.809 176.094 0.120 0.000 1.035 139 V CA 1.232 63.564 62.300 0.053 0.000 1.084 139 V CB 1.412 33.294 31.823 0.098 0.000 0.953 139 V HN 0.505 nan 8.190 nan 0.000 0.483 140 R N 2.808 123.368 120.500 0.100 0.000 2.316 140 R HA 0.269 4.608 4.340 -0.000 0.000 0.201 140 R C 0.568 176.984 176.300 0.193 0.000 0.888 140 R CA 0.172 56.354 56.100 0.137 0.000 1.041 140 R CB 0.623 30.964 30.300 0.070 0.000 1.115 140 R HN 0.823 nan 8.270 nan 0.000 0.559 141 Q N 0.142 119.992 119.800 0.083 0.000 2.435 141 Q HA 0.385 4.725 4.340 -0.000 0.000 0.282 141 Q C -1.831 174.077 176.000 -0.154 0.000 1.020 141 Q CA -0.700 55.088 55.803 -0.025 0.000 0.820 141 Q CB 2.339 31.089 28.738 0.020 0.000 1.436 141 Q HN 0.123 nan 8.270 nan 0.000 0.395 142 I N 2.212 122.591 120.570 -0.319 0.000 2.362 142 I HA 0.357 4.527 4.170 -0.000 0.000 0.289 142 I C 0.658 176.672 176.117 -0.172 0.000 0.994 142 I CA -0.126 60.998 61.300 -0.293 0.000 1.158 142 I CB 1.846 39.552 38.000 -0.490 0.000 1.315 142 I HN 0.892 nan 8.210 nan 0.000 0.451 143 A N 5.209 127.963 122.820 -0.111 0.000 1.968 143 A HA 0.546 4.866 4.320 -0.000 0.000 0.217 143 A C 0.955 178.469 177.584 -0.117 0.000 1.169 143 A CA 1.258 53.250 52.037 -0.075 0.000 0.638 143 A CB -0.015 18.979 19.000 -0.010 0.000 0.812 143 A HN 0.818 nan 8.150 nan 0.000 0.446 144 A N -2.053 120.673 122.820 -0.157 0.000 2.590 144 A HA 0.535 4.855 4.320 -0.000 0.000 0.296 144 A C -1.325 176.164 177.584 -0.159 0.000 1.050 144 A CA -0.348 51.623 52.037 -0.111 0.000 0.697 144 A CB 0.618 19.564 19.000 -0.090 0.000 1.277 144 A HN 0.520 nan 8.150 nan 0.000 0.411 145 V N 1.384 121.240 119.914 -0.097 0.000 2.495 145 V HA 0.682 4.802 4.120 -0.000 0.000 0.298 145 V C -0.510 175.587 176.094 0.005 0.000 1.031 145 V CA -0.544 61.675 62.300 -0.136 0.000 0.871 145 V CB 1.535 33.260 31.823 -0.163 0.000 0.988 145 V HN 0.824 nan 8.190 nan 0.000 0.432 146 V N 3.201 123.132 119.914 0.028 0.000 2.577 146 V HA 0.973 5.092 4.120 -0.000 0.000 0.303 146 V C 0.261 176.478 176.094 0.205 0.000 1.042 146 V CA -0.184 62.202 62.300 0.143 0.000 0.872 146 V CB 1.864 33.824 31.823 0.228 0.000 0.998 146 V HN 1.077 nan 8.190 nan 0.000 0.423 147 G N 2.561 111.491 108.800 0.216 0.000 2.768 147 G HA2 0.788 4.748 3.960 -0.000 0.000 0.297 147 G HA3 0.788 4.748 3.960 -0.000 0.000 0.297 147 G C -0.987 173.945 174.900 0.054 0.000 1.430 147 G CA 0.195 45.406 45.100 0.185 0.000 1.030 147 G HN 1.073 nan 8.290 nan 0.000 0.553 151 G N 0.311 109.162 108.800 0.085 0.000 2.469 151 G HA2 -0.155 3.804 3.960 -0.000 0.000 0.220 151 G HA3 -0.155 3.804 3.960 -0.000 0.000 0.220 151 G C 1.215 176.213 174.900 0.164 0.000 1.136 151 G CA 1.311 46.512 45.100 0.169 0.000 0.759 151 G HN 0.618 nan 8.290 nan 0.000 0.562 152 G N 0.212 109.038 108.800 0.043 0.000 2.484 152 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.218 152 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.218 152 G C 1.811 176.733 174.900 0.038 0.000 1.130 152 G CA 0.730 45.857 45.100 0.045 0.000 0.784 152 G HN 0.456 nan 8.290 nan 0.000 0.543 153 M N -0.385 119.176 119.600 -0.065 0.000 2.160 153 M HA 0.076 4.556 4.480 -0.000 0.000 0.264 153 M C 2.309 178.508 176.300 -0.167 0.000 1.073 153 M CA 1.036 56.158 55.300 -0.297 0.000 1.142 153 M CB -0.327 31.781 32.600 -0.820 0.000 1.358 153 M HN 0.188 nan 8.290 nan 0.000 0.422 154 H N 0.033 119.073 119.070 -0.051 0.000 2.353 154 H HA -0.093 4.462 4.556 -0.000 0.000 0.300 154 H C 2.220 177.769 175.328 0.368 0.000 1.090 154 H CA 2.087 58.211 56.048 0.126 0.000 1.327 154 H CB -0.759 29.157 29.762 0.258 0.000 1.383 154 H HN 0.282 nan 8.280 nan 0.000 0.508 155 T N 0.967 115.798 114.554 0.463 0.000 2.607 155 T HA -0.187 4.162 4.350 -0.000 0.000 0.267 155 T C 2.201 177.115 174.700 0.356 0.000 1.049 155 T CA 1.506 63.851 62.100 0.409 0.000 1.162 155 T CB -0.512 68.500 68.868 0.241 0.000 0.863 155 T HN 0.180 nan 8.240 nan 0.000 0.424 156 L N 0.770 122.149 121.223 0.261 0.000 2.043 156 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 156 L C 2.933 180.029 176.870 0.376 0.000 1.075 156 L CA 1.316 56.320 54.840 0.273 0.000 0.752 156 L CB -0.539 41.669 42.059 0.249 0.000 0.891 156 L HN 0.237 nan 8.230 nan 0.000 0.432 157 E N -0.826 119.537 120.200 0.272 0.000 2.106 157 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 157 E C 2.021 178.710 176.600 0.148 0.000 0.984 157 E CA 1.181 57.672 56.400 0.152 0.000 0.806 157 E CB -0.222 29.416 29.700 -0.103 0.000 0.750 157 E HN 0.551 nan 8.360 nan 0.000 0.458 158 W N 1.428 122.834 121.300 0.175 0.000 2.338 158 W HA -0.186 4.473 4.660 -0.000 0.000 0.304 158 W C 2.540 179.191 176.519 0.220 0.000 1.212 158 W CA 1.485 58.970 57.345 0.234 0.000 1.264 158 W CB -0.368 29.262 29.460 0.284 0.000 1.142 158 W HN 0.071 nan 8.180 nan 0.000 0.512 159 A N -0.771 122.287 122.820 0.397 0.000 2.084 159 A HA -0.211 4.109 4.320 -0.000 0.000 0.221 159 A C 1.573 179.178 177.584 0.036 0.000 1.161 159 A CA 1.321 53.465 52.037 0.178 0.000 0.653 159 A CB -1.178 17.832 19.000 0.016 0.000 0.802 159 A HN 0.331 nan 8.150 nan 0.000 0.457 160 F N -1.492 118.472 119.950 0.023 0.000 2.502 160 F HA 0.032 4.559 4.527 -0.000 0.000 0.298 160 F C 1.633 177.436 175.800 0.006 0.000 1.111 160 F CA 0.485 58.458 58.000 -0.044 0.000 1.445 160 F CB -0.585 38.325 39.000 -0.150 0.000 1.081 160 F HN 0.270 nan 8.300 nan 0.000 0.558 161 F N 0.559 120.697 119.950 0.313 0.000 2.373 161 F HA 0.041 4.568 4.527 -0.000 0.000 0.300 161 F C 1.596 177.533 175.800 0.230 0.000 1.080 161 F CA 0.638 58.813 58.000 0.291 0.000 1.417 161 F CB -0.718 38.566 39.000 0.473 0.000 1.070 161 F HN 0.050 nan 8.300 nan 0.000 0.546 162 G N -0.126 108.864 108.800 0.317 0.000 2.699 162 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.686 162 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.686 162 G C -2.190 172.830 174.900 0.201 0.000 1.301 162 G CA -0.556 44.662 45.100 0.198 0.000 0.816 162 G HN -0.067 nan 8.290 nan 0.000 0.595 163 P HA -0.010 nan 4.420 nan 0.000 0.223 163 P C 1.218 178.585 177.300 0.111 0.000 1.151 163 P CA 1.563 64.724 63.100 0.100 0.000 0.787 163 P CB 0.276 32.014 31.700 0.063 0.000 0.788 164 E N -0.595 119.687 120.200 0.137 0.000 2.107 164 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 164 E C 1.922 178.641 176.600 0.199 0.000 0.982 164 E CA 1.009 57.491 56.400 0.137 0.000 0.809 164 E CB -0.808 28.964 29.700 0.121 0.000 0.756 164 E HN 0.138 nan 8.360 nan 0.000 0.459 165 Y N -0.441 119.920 120.300 0.102 0.000 2.347 165 Y HA 0.276 4.826 4.550 -0.000 0.000 0.294 165 Y C -0.094 175.878 175.900 0.120 0.000 1.117 165 Y CA 0.423 58.583 58.100 0.098 0.000 1.184 165 Y CB 0.734 39.252 38.460 0.096 0.000 1.047 165 Y HN -0.146 nan 8.280 nan 0.000 0.546 166 V N 2.909 122.881 119.914 0.097 0.000 2.349 166 V HA 0.294 4.414 4.120 -0.000 0.000 0.284 166 V C 0.529 176.648 176.094 0.041 0.000 1.014 166 V CA -0.588 61.717 62.300 0.007 0.000 0.826 166 V CB 1.460 33.397 31.823 0.191 0.000 1.009 166 V HN 0.215 nan 8.190 nan 0.000 0.431 167 R N 2.440 122.934 120.500 -0.011 0.000 2.119 167 R HA 0.182 4.522 4.340 -0.000 0.000 0.222 167 R C 0.147 176.461 176.300 0.024 0.000 1.088 167 R CA 0.761 56.864 56.100 0.006 0.000 0.984 167 R CB 0.340 30.628 30.300 -0.020 0.000 0.884 167 R HN 0.502 nan 8.270 nan 0.000 0.447 168 K N 0.385 120.807 120.400 0.037 0.000 2.532 168 K HA 0.419 4.739 4.320 -0.000 0.000 0.265 168 K C -1.023 175.675 176.600 0.163 0.000 0.948 168 K CA -0.627 55.738 56.287 0.130 0.000 0.842 168 K CB 2.763 35.323 32.500 0.101 0.000 1.392 168 K HN -0.047 nan 8.250 nan 0.000 0.436 169 I N -1.993 118.711 120.570 0.223 0.000 2.646 169 I HA 0.625 4.794 4.170 -0.000 0.000 0.299 169 I C -0.766 175.412 176.117 0.102 0.000 1.036 169 I CA -1.135 60.258 61.300 0.156 0.000 1.074 169 I CB 2.084 40.159 38.000 0.125 0.000 1.258 169 I HN 0.176 nan 8.210 nan 0.000 0.430 170 V N 4.997 124.955 119.914 0.074 0.000 2.315 170 V HA 0.376 4.495 4.120 -0.000 0.000 0.265 170 V C -2.395 173.732 176.094 0.054 0.000 1.019 170 V CA -1.223 61.073 62.300 -0.006 0.000 0.824 170 V CB 0.800 32.630 31.823 0.011 0.000 1.072 170 V HN 0.654 nan 8.190 nan 0.000 0.448 171 P HA 0.469 nan 4.420 nan 0.000 0.281 171 P C -0.641 176.723 177.300 0.105 0.000 1.252 171 P CA -0.009 63.143 63.100 0.087 0.000 0.778 171 P CB 1.513 33.266 31.700 0.089 0.000 0.895 172 I N 1.733 122.362 120.570 0.098 0.000 2.498 172 I HA 0.474 4.644 4.170 -0.000 0.000 0.290 172 I C 0.189 176.385 176.117 0.133 0.000 1.032 172 I CA -1.185 60.188 61.300 0.121 0.000 1.073 172 I CB 1.879 39.907 38.000 0.047 0.000 1.251 172 I HN 0.422 nan 8.210 nan 0.000 0.426 173 A N 3.495 126.532 122.820 0.361 0.000 2.203 173 A HA -0.125 4.195 4.320 -0.000 0.000 0.279 173 A C 0.147 177.905 177.584 0.290 0.000 1.396 173 A CA 1.487 53.834 52.037 0.517 0.000 0.747 173 A CB -1.452 17.807 19.000 0.430 0.000 1.151 173 A HN 0.900 nan 8.150 nan 0.000 0.345 174 T N -0.935 113.741 114.554 0.204 0.000 2.665 174 T HA 0.818 5.168 4.350 -0.000 0.000 0.303 174 T C -0.342 174.151 174.700 -0.345 0.000 1.334 174 T CA 0.639 62.461 62.100 -0.464 0.000 1.011 174 T CB 1.256 70.004 68.868 -0.202 0.000 1.573 174 T HN 2.139 nan 8.240 nan 0.000 0.492 175 S N -0.764 114.809 115.700 -0.211 0.000 2.651 175 S HA 0.460 4.929 4.470 -0.000 0.000 0.279 175 S C 0.790 175.498 174.600 0.180 0.000 1.148 175 S CA -0.559 57.652 58.200 0.018 0.000 0.837 175 S CB 0.931 64.243 63.200 0.187 0.000 1.138 175 S HN 0.836 nan 8.310 nan 0.000 0.478 176 C N 0.436 119.789 119.300 0.087 0.000 2.481 176 C HA 0.455 4.915 4.460 -0.000 0.000 0.275 176 C C 1.185 176.009 174.990 -0.277 0.000 1.419 176 C CA 0.146 59.172 59.018 0.013 0.000 1.773 176 C CB -1.418 26.310 27.740 -0.019 0.000 1.862 176 C HN 0.842 nan 8.230 nan 0.000 0.530 177 R N -0.075 120.336 120.500 -0.149 0.000 2.664 177 R HA 0.287 4.627 4.340 -0.000 0.000 0.266 177 R C -1.314 175.019 176.300 0.055 0.000 1.046 177 R CA -0.495 55.477 56.100 -0.213 0.000 0.885 177 R CB 0.561 30.777 30.300 -0.140 0.000 1.254 177 R HN 0.028 nan 8.270 nan 0.000 0.465 178 Q N 1.780 121.632 119.800 0.087 0.000 2.283 178 Q HA 0.102 4.441 4.340 -0.000 0.000 0.301 178 Q C -0.997 175.074 176.000 0.117 0.000 1.063 178 Q CA 0.762 56.654 55.803 0.147 0.000 0.952 178 Q CB 0.703 29.524 28.738 0.138 0.000 1.166 178 Q HN 0.566 nan 8.270 nan 0.000 0.381 179 S N 1.691 117.481 115.700 0.150 0.000 2.681 179 S HA 0.681 5.151 4.470 -0.000 0.000 0.299 179 S C 1.050 175.742 174.600 0.153 0.000 1.113 179 S CA -0.528 57.761 58.200 0.148 0.000 1.013 179 S CB 1.561 64.874 63.200 0.190 0.000 1.076 179 S HN 0.734 nan 8.310 nan 0.000 0.534 180 G N 0.382 109.267 108.800 0.142 0.000 2.442 180 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.219 180 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.219 180 G C 1.112 176.122 174.900 0.183 0.000 1.141 180 G CA 0.484 45.662 45.100 0.130 0.000 0.763 180 G HN 0.838 nan 8.290 nan 0.000 0.554 181 W N 0.471 121.779 121.300 0.014 0.000 2.332 181 W HA -0.221 4.439 4.660 -0.001 0.000 0.321 181 W C 2.400 178.969 176.519 0.083 0.000 1.219 181 W CA 1.487 58.850 57.345 0.030 0.000 1.277 181 W CB -0.489 29.012 29.460 0.067 0.000 1.161 181 W HN 0.268 nan 8.180 nan 0.000 0.476 182 C N 0.611 120.002 119.300 0.152 0.000 2.446 182 C HA -0.080 4.380 4.460 -0.000 0.000 0.277 182 C C 3.135 178.197 174.990 0.121 0.000 1.275 182 C CA 1.515 60.553 59.018 0.033 0.000 1.727 182 C CB -1.588 26.193 27.740 0.068 0.000 2.010 182 C HN 0.512 nan 8.230 nan 0.000 0.486 183 A N 0.733 123.630 122.820 0.129 0.000 1.917 183 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 183 A C 2.339 179.953 177.584 0.051 0.000 1.182 183 A CA 2.359 54.477 52.037 0.134 0.000 0.633 183 A CB -0.860 18.202 19.000 0.103 0.000 0.819 183 A HN 0.606 nan 8.150 nan 0.000 0.448 184 A N -1.809 120.959 122.820 -0.086 0.000 1.897 184 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 184 A C 1.994 179.355 177.584 -0.370 0.000 1.181 184 A CA 1.201 53.086 52.037 -0.253 0.000 0.620 184 A CB -0.810 17.964 19.000 -0.377 0.000 0.821 184 A HN 0.746 nan 8.150 nan 0.000 0.443 185 W N -1.305 119.738 121.300 -0.428 0.000 2.381 185 W HA -0.052 4.608 4.660 -0.000 0.000 0.301 185 W C 1.941 178.145 176.519 -0.525 0.000 1.205 185 W CA 0.740 57.717 57.345 -0.614 0.000 1.285 185 W CB -0.361 28.523 29.460 -0.961 0.000 1.133 185 W HN 0.362 nan 8.180 nan 0.000 0.521 186 F N -0.218 119.770 119.950 0.064 0.000 2.293 186 F HA -0.103 4.424 4.527 -0.001 0.000 0.297 186 F C 2.323 178.148 175.800 0.042 0.000 1.089 186 F CA 1.307 59.354 58.000 0.078 0.000 1.377 186 F CB -0.656 38.419 39.000 0.124 0.000 1.051 186 F HN -0.207 nan 8.300 nan 0.000 0.511 187 E N 0.552 120.846 120.200 0.156 0.000 2.077 187 E HA -0.166 4.183 4.350 -0.000 0.000 0.193 187 E C 2.015 178.606 176.600 -0.015 0.000 0.989 187 E CA 2.130 58.572 56.400 0.070 0.000 0.800 187 E CB -0.594 29.137 29.700 0.052 0.000 0.746 187 E HN 0.183 nan 8.360 nan 0.000 0.452 188 T N 0.724 115.236 114.554 -0.069 0.000 2.665 188 T HA -0.227 4.123 4.350 -0.000 0.000 0.268 188 T C 1.807 176.460 174.700 -0.078 0.000 1.035 188 T CA 1.799 63.836 62.100 -0.105 0.000 1.151 188 T CB -0.302 68.461 68.868 -0.176 0.000 0.862 188 T HN 0.315 nan 8.240 nan 0.000 0.438 189 Q N 0.330 120.117 119.800 -0.023 0.000 2.050 189 Q HA -0.060 4.280 4.340 -0.000 0.000 0.202 189 Q C 2.678 178.637 176.000 -0.069 0.000 0.980 189 Q CA 1.251 57.054 55.803 -0.001 0.000 0.840 189 Q CB -0.160 28.675 28.738 0.162 0.000 0.898 189 Q HN 0.459 nan 8.270 nan 0.000 0.424 190 R N 0.522 120.969 120.500 -0.090 0.000 2.096 190 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 190 R C 2.253 178.056 176.300 -0.829 0.000 1.127 190 R CA 1.324 57.166 56.100 -0.430 0.000 0.968 190 R CB -0.201 29.833 30.300 -0.444 0.000 0.861 190 R HN 0.391 nan 8.270 nan 0.000 0.440 191 Q N -0.059 119.459 119.800 -0.470 0.000 2.181 191 Q HA -0.184 4.156 4.340 -0.000 0.000 0.205 191 Q C 2.315 178.191 176.000 -0.206 0.000 0.980 191 Q CA 1.467 57.112 55.803 -0.263 0.000 0.862 191 Q CB -0.212 28.497 28.738 -0.049 0.000 0.905 191 Q HN 0.420 nan 8.270 nan 0.000 0.429 192 C N 0.137 119.316 119.300 -0.202 0.000 2.413 192 C HA -0.136 4.324 4.460 -0.000 0.000 0.277 192 C C 2.457 177.338 174.990 -0.182 0.000 1.265 192 C CA 0.468 59.394 59.018 -0.153 0.000 1.752 192 C CB -0.851 26.804 27.740 -0.143 0.000 1.998 192 C HN 0.468 nan 8.230 nan 0.000 0.489 193 I N -0.546 119.847 120.570 -0.295 0.000 2.233 193 I HA -0.165 4.005 4.170 -0.000 0.000 0.243 193 I C 2.401 178.263 176.117 -0.425 0.000 1.093 193 I CA 1.491 62.583 61.300 -0.346 0.000 1.380 193 I CB -0.559 37.208 38.000 -0.389 0.000 1.067 193 I HN 0.227 nan 8.210 nan 0.000 0.413 194 Y N 1.035 121.062 120.300 -0.456 0.000 2.207 194 Y HA -0.253 4.296 4.550 -0.000 0.000 0.287 194 Y C 2.121 177.944 175.900 -0.129 0.000 1.156 194 Y CA 0.787 58.631 58.100 -0.426 0.000 1.182 194 Y CB -1.116 37.241 38.460 -0.171 0.000 0.979 194 Y HN 0.258 nan 8.280 nan 0.000 0.521 195 D N -0.514 119.921 120.400 0.057 0.000 2.349 195 D HA -0.056 4.584 4.640 -0.000 0.000 0.224 195 D C 0.151 176.482 176.300 0.052 0.000 1.029 195 D CA 0.439 54.477 54.000 0.063 0.000 0.879 195 D CB -0.211 40.608 40.800 0.031 0.000 0.906 195 D HN 0.257 nan 8.370 nan 0.000 0.528 196 D N 1.357 121.779 120.400 0.037 0.000 2.317 196 D HA 0.024 4.664 4.640 -0.000 0.000 0.252 196 D C -1.438 174.932 176.300 0.118 0.000 1.174 196 D CA -1.791 52.238 54.000 0.048 0.000 0.866 196 D CB 1.951 42.758 40.800 0.010 0.000 1.127 196 D HN -0.031 nan 8.370 nan 0.000 0.467 197 P HA -0.100 nan 4.420 nan 0.000 0.228 197 P C 0.684 178.055 177.300 0.118 0.000 1.151 197 P CA 0.736 63.898 63.100 0.104 0.000 0.770 197 P CB 0.394 32.134 31.700 0.067 0.000 0.786 198 K N -1.473 118.994 120.400 0.113 0.000 2.459 198 K HA -0.073 4.247 4.320 -0.000 0.000 0.193 198 K C 1.996 178.702 176.600 0.176 0.000 1.030 198 K CA 0.268 56.622 56.287 0.111 0.000 1.026 198 K CB -0.368 32.170 32.500 0.063 0.000 0.809 198 K HN 0.176 nan 8.250 nan 0.000 0.504 199 Y N 1.280 121.622 120.300 0.069 0.000 2.200 199 Y HA -0.118 4.432 4.550 -0.001 0.000 0.290 199 Y C 0.527 176.568 175.900 0.236 0.000 1.137 199 Y CA 0.944 59.124 58.100 0.133 0.000 1.163 199 Y CB 0.152 38.692 38.460 0.134 0.000 0.988 199 Y HN -0.073 nan 8.280 nan 0.000 0.518 200 L N 2.083 123.368 121.223 0.104 0.000 3.678 200 L HA -0.365 3.974 4.340 -0.000 0.000 0.425 200 L C -0.168 176.583 176.870 -0.198 0.000 1.240 200 L CA 0.886 55.721 54.840 -0.008 0.000 0.876 200 L CB -1.833 40.240 42.059 0.025 0.000 1.766 200 L HN 0.470 nan 8.230 nan 0.000 0.917 201 D N -0.547 119.635 120.400 -0.364 0.000 3.076 201 D HA -0.188 4.452 4.640 -0.000 0.000 0.218 201 D C 1.217 177.150 176.300 -0.612 0.000 1.156 201 D CA 2.311 56.080 54.000 -0.385 0.000 0.921 201 D CB -1.028 39.704 40.800 -0.113 0.000 1.113 201 D HN 0.967 nan 8.370 nan 0.000 0.418 202 G N -0.771 107.372 108.800 -1.095 0.000 2.176 202 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.232 202 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.232 202 G C 0.556 175.256 174.900 -0.334 0.000 0.986 202 G CA 0.356 45.161 45.100 -0.492 0.000 0.643 202 G HN 0.388 nan 8.290 nan 0.000 0.522 203 E N 0.023 120.056 120.200 -0.278 0.000 2.463 203 E HA 0.166 4.516 4.350 -0.000 0.000 0.193 203 E C 0.956 177.442 176.600 -0.190 0.000 1.041 203 E CA -0.261 56.006 56.400 -0.222 0.000 0.879 203 E CB -0.258 29.367 29.700 -0.125 0.000 0.997 203 E HN 0.825 nan 8.360 nan 0.000 0.478 204 Y N 1.125 121.374 120.300 -0.085 0.000 2.788 204 Y HA 0.056 4.606 4.550 -0.001 0.000 0.341 204 Y C 0.497 176.398 175.900 0.002 0.000 1.258 204 Y CA -1.278 56.811 58.100 -0.018 0.000 1.503 204 Y CB 0.104 38.581 38.460 0.027 0.000 1.325 204 Y HN -0.243 nan 8.280 nan 0.000 0.614 205 D N 2.436 122.908 120.400 0.118 0.000 2.389 205 D HA -0.027 4.612 4.640 -0.000 0.000 0.247 205 D C 0.812 177.221 176.300 0.181 0.000 1.128 205 D CA -0.196 53.843 54.000 0.066 0.000 0.884 205 D CB 1.620 42.452 40.800 0.053 0.000 1.194 205 D HN 0.616 nan 8.370 nan 0.000 0.441 206 V N 3.142 123.118 119.914 0.103 0.000 2.546 206 V HA -0.189 3.931 4.120 -0.000 0.000 0.254 206 V C 0.653 176.843 176.094 0.160 0.000 1.076 206 V CA 2.046 64.450 62.300 0.173 0.000 1.087 206 V CB -0.250 31.617 31.823 0.074 0.000 0.674 206 V HN 0.612 nan 8.190 nan 0.000 0.470 207 D N -0.491 119.966 120.400 0.096 0.000 2.463 207 D HA 0.178 4.818 4.640 -0.000 0.000 0.224 207 D C -0.075 176.266 176.300 0.069 0.000 1.174 207 D CA 0.197 54.230 54.000 0.056 0.000 0.829 207 D CB 0.557 41.364 40.800 0.011 0.000 0.993 207 D HN 0.489 nan 8.370 nan 0.000 0.497 208 D N 0.916 121.386 120.400 0.117 0.000 2.945 208 D HA 0.018 4.658 4.640 -0.000 0.000 0.340 208 D C -0.064 176.301 176.300 0.107 0.000 1.240 208 D CA -0.293 53.765 54.000 0.097 0.000 0.749 208 D CB 0.345 41.198 40.800 0.088 0.000 1.217 208 D HN -0.219 nan 8.370 nan 0.000 0.514 209 Q N 0.927 120.760 119.800 0.054 0.000 2.421 209 Q HA 0.180 4.520 4.340 -0.000 0.000 0.255 209 Q C -1.930 173.980 176.000 -0.150 0.000 1.013 209 Q CA -1.141 54.581 55.803 -0.135 0.000 0.895 209 Q CB 0.414 29.104 28.738 -0.080 0.000 1.271 209 Q HN 0.315 nan 8.270 nan 0.000 0.460 210 P HA 0.001 nan 4.420 nan 0.000 0.244 210 P C 0.625 177.870 177.300 -0.091 0.000 1.723 210 P CA 0.244 63.279 63.100 -0.108 0.000 1.110 210 P CB -0.112 31.549 31.700 -0.065 0.000 1.972 211 V N 3.058 122.937 119.914 -0.058 0.000 2.358 211 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 211 V C 2.643 178.714 176.094 -0.040 0.000 1.047 211 V CA 1.658 63.933 62.300 -0.042 0.000 1.035 211 V CB -0.576 31.235 31.823 -0.019 0.000 0.658 211 V HN 0.364 nan 8.190 nan 0.000 0.452 212 R N 0.427 120.906 120.500 -0.035 0.000 2.081 212 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 212 R C 2.440 178.704 176.300 -0.060 0.000 1.131 212 R CA 1.542 57.619 56.100 -0.038 0.000 0.960 212 R CB -1.422 28.862 30.300 -0.027 0.000 0.856 212 R HN 0.549 nan 8.270 nan 0.000 0.436 213 G N 1.676 110.433 108.800 -0.072 0.000 2.446 213 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.217 213 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.217 213 G C 1.647 176.463 174.900 -0.141 0.000 1.168 213 G CA 0.387 45.422 45.100 -0.108 0.000 0.771 213 G HN 0.163 nan 8.290 nan 0.000 0.551 214 L N -0.155 120.992 121.223 -0.127 0.000 1.989 214 L HA -0.098 4.242 4.340 -0.000 0.000 0.211 214 L C 2.939 179.754 176.870 -0.092 0.000 1.071 214 L CA 1.589 56.349 54.840 -0.133 0.000 0.749 214 L CB -0.381 41.639 42.059 -0.066 0.000 0.890 214 L HN 0.342 nan 8.230 nan 0.000 0.431 215 E N -0.843 119.329 120.200 -0.047 0.000 2.086 215 E HA -0.260 4.090 4.350 -0.000 0.000 0.200 215 E C 1.940 178.472 176.600 -0.113 0.000 1.012 215 E CA 2.185 58.556 56.400 -0.048 0.000 0.812 215 E CB 0.012 29.686 29.700 -0.044 0.000 0.743 215 E HN 0.507 nan 8.360 nan 0.000 0.453 216 T N 0.433 114.918 114.554 -0.116 0.000 2.777 216 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 216 T C 1.904 176.507 174.700 -0.163 0.000 1.040 216 T CA 1.091 63.117 62.100 -0.122 0.000 1.141 216 T CB -0.244 68.565 68.868 -0.098 0.000 0.868 216 T HN 0.269 nan 8.240 nan 0.000 0.444 217 A N 1.769 124.468 122.820 -0.203 0.000 1.948 217 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 217 A C 2.278 179.680 177.584 -0.303 0.000 1.177 217 A CA 2.131 54.020 52.037 -0.248 0.000 0.636 217 A CB -0.562 18.213 19.000 -0.375 0.000 0.815 217 A HN 0.451 nan 8.150 nan 0.000 0.449 218 R N -0.262 120.020 120.500 -0.364 0.000 2.093 218 R HA -0.026 4.314 4.340 -0.000 0.000 0.224 218 R C 2.033 178.118 176.300 -0.358 0.000 1.101 218 R CA 1.478 57.298 56.100 -0.466 0.000 0.979 218 R CB -0.238 29.639 30.300 -0.705 0.000 0.877 218 R HN 0.498 nan 8.270 nan 0.000 0.441 219 K N 0.331 120.576 120.400 -0.259 0.000 2.044 219 K HA -0.161 4.158 4.320 -0.000 0.000 0.210 219 K C 2.028 178.480 176.600 -0.246 0.000 1.049 219 K CA 2.020 58.175 56.287 -0.219 0.000 0.927 219 K CB -0.258 32.151 32.500 -0.153 0.000 0.713 219 K HN 0.217 nan 8.250 nan 0.000 0.443 220 I N 0.991 121.417 120.570 -0.239 0.000 2.113 220 I HA -0.307 3.863 4.170 -0.000 0.000 0.238 220 I C 2.588 178.426 176.117 -0.464 0.000 1.070 220 I CA 1.306 62.449 61.300 -0.262 0.000 1.332 220 I CB -0.494 37.418 38.000 -0.147 0.000 1.044 220 I HN 0.174 nan 8.210 nan 0.000 0.402 221 A N 0.961 123.480 122.820 -0.501 0.000 1.883 221 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 221 A C 2.083 178.924 177.584 -1.238 0.000 1.186 221 A CA 2.179 53.729 52.037 -0.811 0.000 0.624 221 A CB -0.817 17.895 19.000 -0.479 0.000 0.822 221 A HN 0.446 nan 8.150 nan 0.000 0.444 222 N N -0.035 118.225 118.700 -0.733 0.000 2.149 222 N HA -0.104 4.636 4.740 -0.000 0.000 0.188 222 N C 1.648 176.974 175.510 -0.306 0.000 1.019 222 N CA 1.286 54.071 53.050 -0.442 0.000 0.857 222 N CB -0.451 37.913 38.487 -0.204 0.000 0.997 222 N HN 0.527 nan 8.380 nan 0.000 0.426 223 L N 0.741 121.771 121.223 -0.321 0.000 2.109 223 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 223 L C 2.309 178.993 176.870 -0.311 0.000 1.086 223 L CA 1.383 56.092 54.840 -0.218 0.000 0.760 223 L CB -0.741 41.200 42.059 -0.196 0.000 0.910 223 L HN 0.322 nan 8.230 nan 0.000 0.437 224 T N -3.749 110.453 114.554 -0.587 0.000 2.977 224 T HA -0.203 4.147 4.350 -0.000 0.000 0.271 224 T C 1.519 176.086 174.700 -0.222 0.000 1.105 224 T CA 0.877 62.588 62.100 -0.647 0.000 1.116 224 T CB -0.401 67.793 68.868 -1.123 0.000 0.878 224 T HN 0.195 nan 8.240 nan 0.000 0.509 225 Y N 1.155 121.375 120.300 -0.134 0.000 2.544 225 Y HA 0.416 4.965 4.550 -0.000 0.000 0.286 225 Y C 1.352 177.299 175.900 0.079 0.000 1.141 225 Y CA -0.723 57.407 58.100 0.050 0.000 1.299 225 Y CB -0.154 38.347 38.460 0.068 0.000 1.030 225 Y HN 0.131 nan 8.280 nan 0.000 0.543 226 K N 0.497 120.996 120.400 0.165 0.000 2.177 226 K HA 0.465 4.785 4.320 -0.000 0.000 0.238 226 K C 0.449 177.111 176.600 0.102 0.000 1.015 226 K CA -0.318 56.048 56.287 0.132 0.000 0.922 226 K CB 1.410 33.974 32.500 0.107 0.000 1.127 226 K HN 0.084 nan 8.250 nan 0.000 0.469 227 S N -1.120 114.635 115.700 0.092 0.000 2.689 227 S HA 0.325 4.795 4.470 -0.000 0.000 0.306 227 S C 0.965 175.599 174.600 0.056 0.000 1.104 227 S CA -0.742 57.502 58.200 0.073 0.000 0.973 227 S CB 2.246 65.488 63.200 0.070 0.000 1.121 227 S HN 0.618 nan 8.310 nan 0.000 0.523 228 K N 0.771 121.198 120.400 0.046 0.000 2.026 228 K HA 0.021 4.341 4.320 -0.000 0.000 0.208 228 K C -1.066 175.557 176.600 0.038 0.000 1.048 228 K CA 1.400 57.712 56.287 0.042 0.000 0.929 228 K CB -1.380 31.141 32.500 0.035 0.000 0.713 228 K HN 0.442 nan 8.250 nan 0.000 0.439 229 P HA -0.145 nan 4.420 nan 0.000 0.216 229 P C 0.904 178.218 177.300 0.023 0.000 1.150 229 P CA 1.893 65.004 63.100 0.019 0.000 0.837 229 P CB -0.063 31.641 31.700 0.007 0.000 0.786 230 A N -0.904 121.936 122.820 0.033 0.000 1.902 230 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 230 A C 2.121 179.720 177.584 0.025 0.000 1.181 230 A CA 1.821 53.876 52.037 0.029 0.000 0.623 230 A CB -1.334 17.696 19.000 0.050 0.000 0.818 230 A HN 0.046 nan 8.150 nan 0.000 0.443 231 M N -0.213 119.422 119.600 0.057 0.000 2.254 231 M HA -0.068 4.411 4.480 -0.000 0.000 0.265 231 M C 1.188 177.558 176.300 0.117 0.000 1.066 231 M CA 1.095 56.455 55.300 0.101 0.000 1.123 231 M CB -1.312 31.365 32.600 0.127 0.000 1.388 231 M HN 0.324 nan 8.290 nan 0.000 0.425 232 D N 0.639 121.088 120.400 0.082 0.000 2.144 232 D HA -0.138 4.502 4.640 -0.000 0.000 0.199 232 D C 1.905 178.259 176.300 0.091 0.000 0.984 232 D CA 1.131 55.185 54.000 0.090 0.000 0.834 232 D CB -0.154 40.679 40.800 0.055 0.000 0.955 232 D HN 0.465 nan 8.370 nan 0.000 0.465 233 E N 0.078 120.300 120.200 0.037 0.000 2.150 233 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 233 E C 2.113 178.715 176.600 0.003 0.000 0.985 233 E CA 0.378 56.792 56.400 0.025 0.000 0.814 233 E CB 0.135 29.826 29.700 -0.015 0.000 0.752 233 E HN 0.120 nan 8.360 nan 0.000 0.466 234 R N -0.342 120.077 120.500 -0.135 0.000 2.119 234 R HA 0.019 4.359 4.340 -0.000 0.000 0.222 234 R C -0.230 175.604 176.300 -0.777 0.000 1.088 234 R CA 0.632 56.445 56.100 -0.479 0.000 0.984 234 R CB 0.346 30.253 30.300 -0.655 0.000 0.884 234 R HN -0.060 nan 8.270 nan 0.000 0.447 235 F N 0.471 120.370 119.950 -0.085 0.000 2.536 235 F HA 0.315 4.842 4.527 -0.000 0.000 0.322 235 F C -0.404 175.373 175.800 -0.038 0.000 1.144 235 F CA -1.095 56.822 58.000 -0.139 0.000 0.924 235 F CB 1.743 40.660 39.000 -0.138 0.000 1.181 235 F HN 0.149 nan 8.300 nan 0.000 0.438 236 H N 0.027 119.168 119.070 0.118 0.000 2.960 236 H HA 0.729 5.285 4.556 -0.000 0.000 0.323 236 H C -1.356 174.002 175.328 0.050 0.000 1.326 236 H CA -1.431 54.655 56.048 0.063 0.000 1.124 236 H CB 1.145 30.922 29.762 0.024 0.000 1.853 236 H HN 0.464 nan 8.280 nan 0.000 0.536 237 M N 1.067 120.796 119.600 0.216 0.000 2.359 237 M HA 0.589 5.069 4.480 -0.000 0.000 0.322 237 M C 0.329 176.735 176.300 0.178 0.000 1.166 237 M CA -0.872 54.504 55.300 0.128 0.000 1.067 237 M CB 1.704 34.355 32.600 0.084 0.000 1.523 237 M HN 0.841 nan 8.290 nan 0.000 0.467 238 A N 2.277 125.156 122.820 0.098 0.000 2.483 238 A HA 0.433 4.753 4.320 -0.000 0.000 0.238 238 A C -2.158 175.467 177.584 0.069 0.000 1.070 238 A CA -1.004 51.085 52.037 0.086 0.000 0.770 238 A CB -1.031 17.997 19.000 0.047 0.000 1.008 238 A HN 0.540 nan 8.150 nan 0.000 0.497 239 P HA 0.086 nan 4.420 nan 0.000 0.270 239 P C 1.444 178.757 177.300 0.022 0.000 1.216 239 P CA 0.617 63.735 63.100 0.029 0.000 0.788 239 P CB 0.244 31.954 31.700 0.018 0.000 0.883 240 G N -0.135 108.673 108.800 0.014 0.000 2.721 240 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.218 240 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.218 240 G C 0.496 175.402 174.900 0.010 0.000 1.265 240 G CA 1.158 46.265 45.100 0.011 0.000 0.796 240 G HN 0.522 nan 8.290 nan 0.000 0.620 269 Q N -0.831 118.898 119.800 -0.119 0.000 2.038 269 Q HA 0.244 4.584 4.340 -0.000 0.000 0.202 269 Q C -2.357 173.528 176.000 -0.192 0.000 0.690 269 Q CA 0.128 55.769 55.803 -0.270 0.000 0.834 269 Q CB 1.254 29.830 28.738 -0.269 0.000 1.250 269 Q HN 0.481 nan 8.270 nan 0.000 0.430 270 P HA 0.101 nan 4.420 nan 0.000 0.274 270 P C 0.500 177.844 177.300 0.073 0.000 1.246 270 P CA 0.108 63.178 63.100 -0.049 0.000 0.795 270 P CB 0.877 32.560 31.700 -0.028 0.000 1.006 271 I N 0.215 120.803 120.570 0.029 0.000 2.454 271 I HA -0.262 3.907 4.170 -0.000 0.000 0.254 271 I C 1.932 178.023 176.117 -0.042 0.000 1.156 271 I CA 1.534 62.835 61.300 0.001 0.000 1.433 271 I CB -0.422 37.578 38.000 -0.000 0.000 1.082 271 I HN 0.314 nan 8.210 nan 0.000 0.432 272 E N 0.771 120.964 120.200 -0.012 0.000 2.171 272 E HA -0.227 4.123 4.350 -0.000 0.000 0.197 272 E C 2.161 178.751 176.600 -0.016 0.000 0.997 272 E CA 1.437 57.828 56.400 -0.014 0.000 0.810 272 E CB -0.417 29.284 29.700 0.002 0.000 0.738 272 E HN 0.528 nan 8.360 nan 0.000 0.467 273 A N 0.178 123.011 122.820 0.021 0.000 2.167 273 A HA -0.010 4.310 4.320 -0.000 0.000 0.214 273 A C 2.285 179.860 177.584 -0.016 0.000 1.151 273 A CA 0.456 52.544 52.037 0.085 0.000 0.735 273 A CB -0.217 18.923 19.000 0.233 0.000 0.802 273 A HN 0.137 nan 8.150 nan 0.000 0.467 274 V N -0.231 119.476 119.914 -0.345 0.000 2.332 274 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 274 V C 2.833 178.819 176.094 -0.180 0.000 1.055 274 V CA 2.346 64.260 62.300 -0.643 0.000 1.038 274 V CB -0.797 30.637 31.823 -0.649 0.000 0.651 274 V HN 0.698 nan 8.190 nan 0.000 0.450 275 S N 0.664 116.303 115.700 -0.102 0.000 2.359 275 S HA -0.252 4.217 4.470 -0.000 0.000 0.223 275 S C 2.267 176.879 174.600 0.020 0.000 1.039 275 S CA 2.588 60.767 58.200 -0.035 0.000 1.042 275 S CB -0.434 62.752 63.200 -0.024 0.000 0.915 275 S HN 0.822 nan 8.310 nan 0.000 0.439 276 S N -0.516 115.218 115.700 0.056 0.000 2.436 276 S HA -0.059 4.411 4.470 -0.000 0.000 0.228 276 S C 1.775 176.474 174.600 0.165 0.000 1.014 276 S CA 0.803 59.060 58.200 0.095 0.000 0.950 276 S CB -0.933 62.316 63.200 0.083 0.000 0.784 276 S HN 0.741 nan 8.310 nan 0.000 0.504 277 Y N 2.382 122.724 120.300 0.070 0.000 2.165 277 Y HA -0.064 4.486 4.550 -0.001 0.000 0.286 277 Y C 1.877 177.842 175.900 0.108 0.000 1.155 277 Y CA 1.702 59.888 58.100 0.143 0.000 1.164 277 Y CB -0.400 38.204 38.460 0.240 0.000 0.978 277 Y HN 0.232 nan 8.280 nan 0.000 0.513 278 L N -0.187 121.029 121.223 -0.011 0.000 2.093 278 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 278 L C 2.680 179.480 176.870 -0.116 0.000 1.085 278 L CA 0.973 55.730 54.840 -0.137 0.000 0.755 278 L CB -0.467 41.570 42.059 -0.036 0.000 0.904 278 L HN 0.135 nan 8.230 nan 0.000 0.435 279 R N -0.876 119.609 120.500 -0.026 0.000 2.073 279 R HA -0.160 4.179 4.340 -0.000 0.000 0.229 279 R C 2.189 178.493 176.300 0.007 0.000 1.120 279 R CA 1.417 57.514 56.100 -0.004 0.000 0.967 279 R CB -0.639 29.683 30.300 0.036 0.000 0.862 279 R HN 0.352 nan 8.270 nan 0.000 0.436 280 Y N 1.947 122.208 120.300 -0.065 0.000 2.109 280 Y HA -0.234 4.316 4.550 -0.000 0.000 0.285 280 Y C 2.505 178.380 175.900 -0.043 0.000 1.131 280 Y CA 1.693 59.772 58.100 -0.034 0.000 1.121 280 Y CB -0.070 38.385 38.460 -0.007 0.000 0.987 280 Y HN 0.042 nan 8.280 nan 0.000 0.495 281 Q N -0.209 119.489 119.800 -0.170 0.000 2.084 281 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 281 Q C 2.469 178.372 176.000 -0.162 0.000 0.978 281 Q CA 1.352 57.025 55.803 -0.216 0.000 0.844 281 Q CB -0.323 28.291 28.738 -0.206 0.000 0.898 281 Q HN 0.640 nan 8.270 nan 0.000 0.426 282 A N 0.626 123.357 122.820 -0.150 0.000 1.930 282 A HA -0.235 4.084 4.320 -0.000 0.000 0.217 282 A C 1.917 179.495 177.584 -0.009 0.000 1.175 282 A CA 1.344 53.328 52.037 -0.088 0.000 0.627 282 A CB -0.385 18.543 19.000 -0.119 0.000 0.815 282 A HN 0.326 nan 8.150 nan 0.000 0.443 283 Q N -0.136 119.621 119.800 -0.072 0.000 2.050 283 Q HA -0.210 4.129 4.340 -0.000 0.000 0.202 283 Q C 2.173 178.132 176.000 -0.068 0.000 0.980 283 Q CA 1.942 57.708 55.803 -0.062 0.000 0.840 283 Q CB -0.222 28.469 28.738 -0.078 0.000 0.898 283 Q HN 0.859 nan 8.270 nan 0.000 0.424 284 K N -0.133 120.165 120.400 -0.169 0.000 2.097 284 K HA -0.179 4.140 4.320 -0.000 0.000 0.206 284 K C 1.868 178.488 176.600 0.034 0.000 1.049 284 K CA 1.392 57.602 56.287 -0.128 0.000 0.933 284 K CB -0.419 31.915 32.500 -0.277 0.000 0.717 284 K HN 0.165 nan 8.250 nan 0.000 0.442 285 F N 2.194 122.104 119.950 -0.067 0.000 2.113 285 F HA -0.019 4.508 4.527 -0.001 0.000 0.297 285 F C 2.301 178.132 175.800 0.052 0.000 1.103 285 F CA 1.531 59.536 58.000 0.010 0.000 1.248 285 F CB -0.356 38.616 39.000 -0.046 0.000 0.999 285 F HN 0.110 nan 8.300 nan 0.000 0.475 286 A N 0.267 123.138 122.820 0.086 0.000 2.070 286 A HA -0.007 4.313 4.320 -0.000 0.000 0.220 286 A C 2.246 179.808 177.584 -0.036 0.000 1.159 286 A CA 1.466 53.485 52.037 -0.029 0.000 0.656 286 A CB -1.388 17.635 19.000 0.039 0.000 0.800 286 A HN 0.520 nan 8.150 nan 0.000 0.453 287 A N -0.316 122.502 122.820 -0.004 0.000 2.072 287 A HA 0.179 4.499 4.320 -0.000 0.000 0.216 287 A C 1.741 179.383 177.584 0.098 0.000 1.156 287 A CA 1.449 53.506 52.037 0.033 0.000 0.701 287 A CB -0.286 18.722 19.000 0.014 0.000 0.816 287 A HN 1.025 nan 8.150 nan 0.000 0.458 288 S N -2.144 113.608 115.700 0.087 0.000 2.751 288 S HA 0.630 5.099 4.470 -0.000 0.000 0.247 288 S C -0.554 174.166 174.600 0.201 0.000 1.103 288 S CA -0.607 57.742 58.200 0.247 0.000 1.090 288 S CB -0.518 62.802 63.200 0.199 0.000 0.928 288 S HN 0.244 nan 8.310 nan 0.000 0.502 289 F N 1.073 120.839 119.950 -0.306 0.000 2.662 289 F HA 0.608 5.135 4.527 -0.001 0.000 0.312 289 F C -1.466 173.843 175.800 -0.818 0.000 1.113 289 F CA -0.727 56.792 58.000 -0.801 0.000 0.951 289 F CB 1.736 40.091 39.000 -1.076 0.000 1.344 289 F HN 0.170 nan 8.300 nan 0.000 0.462 290 D N 1.757 121.501 120.400 -1.094 0.000 2.192 290 D HA 0.564 5.204 4.640 -0.000 0.000 0.246 290 D C 0.434 176.732 176.300 -0.002 0.000 1.042 290 D CA 0.119 53.804 54.000 -0.525 0.000 0.847 290 D CB 2.096 42.488 40.800 -0.680 0.000 1.186 290 D HN 0.674 nan 8.370 nan 0.000 0.461 291 A N 3.961 126.841 122.820 0.101 0.000 1.865 291 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 291 A C 1.894 179.687 177.584 0.349 0.000 1.191 291 A CA 1.278 53.420 52.037 0.175 0.000 0.623 291 A CB -0.599 18.379 19.000 -0.038 0.000 0.826 291 A HN 0.712 nan 8.150 nan 0.000 0.444 292 N N -0.106 118.864 118.700 0.449 0.000 2.149 292 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 292 N C 1.734 177.383 175.510 0.230 0.000 1.019 292 N CA 1.677 54.956 53.050 0.382 0.000 0.857 292 N CB -0.823 37.849 38.487 0.309 0.000 0.997 292 N HN 0.561 nan 8.380 nan 0.000 0.426 293 C N -0.136 119.229 119.300 0.109 0.000 2.435 293 C HA -0.073 4.387 4.460 -0.000 0.000 0.279 293 C C 2.469 177.611 174.990 0.255 0.000 1.321 293 C CA -0.209 58.826 59.018 0.029 0.000 1.752 293 C CB -1.380 26.178 27.740 -0.302 0.000 1.959 293 C HN 0.424 nan 8.230 nan 0.000 0.500 294 Y N 1.464 121.964 120.300 0.333 0.000 2.145 294 Y HA -0.174 4.375 4.550 -0.001 0.000 0.286 294 Y C 2.231 178.233 175.900 0.171 0.000 1.145 294 Y CA 1.663 59.953 58.100 0.317 0.000 1.148 294 Y CB -0.289 38.332 38.460 0.269 0.000 0.981 294 Y HN 0.255 nan 8.280 nan 0.000 0.507 295 I N -0.372 120.379 120.570 0.301 0.000 2.127 295 I HA -0.379 3.791 4.170 -0.000 0.000 0.241 295 I C 2.656 178.853 176.117 0.134 0.000 1.075 295 I CA 1.411 62.843 61.300 0.221 0.000 1.334 295 I CB -0.770 37.424 38.000 0.324 0.000 1.040 295 I HN 0.284 nan 8.210 nan 0.000 0.405 296 A N 0.367 123.273 122.820 0.143 0.000 1.908 296 A HA -0.222 4.097 4.320 -0.000 0.000 0.218 296 A C 2.343 179.928 177.584 0.001 0.000 1.181 296 A CA 1.635 53.737 52.037 0.109 0.000 0.627 296 A CB -0.448 18.646 19.000 0.157 0.000 0.818 296 A HN 0.300 nan 8.150 nan 0.000 0.445 297 M N 0.063 119.627 119.600 -0.060 0.000 2.077 297 M HA -0.104 4.376 4.480 -0.000 0.000 0.261 297 M C 2.498 178.546 176.300 -0.421 0.000 1.070 297 M CA 2.234 57.413 55.300 -0.201 0.000 1.125 297 M CB -1.958 30.551 32.600 -0.151 0.000 1.339 297 M HN 0.711 nan 8.290 nan 0.000 0.409 298 T N -0.883 113.439 114.554 -0.386 0.000 2.833 298 T HA -0.087 4.262 4.350 -0.000 0.000 0.269 298 T C 1.997 176.601 174.700 -0.160 0.000 1.054 298 T CA 1.027 62.904 62.100 -0.371 0.000 1.135 298 T CB -0.796 67.957 68.868 -0.191 0.000 0.869 298 T HN 0.330 nan 8.240 nan 0.000 0.466 299 L N 0.348 121.529 121.223 -0.072 0.000 2.191 299 L HA -0.025 4.314 4.340 -0.000 0.000 0.212 299 L C 3.000 179.838 176.870 -0.053 0.000 1.103 299 L CA 1.222 56.065 54.840 0.005 0.000 0.769 299 L CB -0.494 41.596 42.059 0.052 0.000 0.908 299 L HN 0.267 nan 8.230 nan 0.000 0.438 300 K N -0.389 119.900 120.400 -0.185 0.000 2.113 300 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 300 K C 2.049 178.553 176.600 -0.160 0.000 1.047 300 K CA 1.489 57.643 56.287 -0.222 0.000 0.928 300 K CB -0.238 32.033 32.500 -0.382 0.000 0.716 300 K HN 0.102 nan 8.250 nan 0.000 0.446 301 F N 2.061 121.929 119.950 -0.136 0.000 2.120 301 F HA -0.242 4.284 4.527 -0.001 0.000 0.300 301 F C 1.933 177.740 175.800 0.012 0.000 1.095 301 F CA 1.385 59.333 58.000 -0.087 0.000 1.249 301 F CB -0.653 38.259 39.000 -0.147 0.000 0.995 301 F HN 0.078 nan 8.300 nan 0.000 0.480 302 D N -0.880 119.641 120.400 0.201 0.000 2.263 302 D HA -0.114 4.525 4.640 -0.000 0.000 0.208 302 D C 2.324 178.674 176.300 0.083 0.000 0.971 302 D CA 1.712 55.793 54.000 0.135 0.000 0.867 302 D CB -0.658 40.205 40.800 0.105 0.000 0.929 302 D HN 0.379 nan 8.370 nan 0.000 0.492 303 T N -2.456 112.133 114.554 0.059 0.000 3.081 303 T HA -0.087 4.263 4.350 -0.000 0.000 0.255 303 T C 0.808 175.528 174.700 0.032 0.000 1.113 303 T CA -0.195 61.915 62.100 0.017 0.000 1.082 303 T CB -0.259 68.595 68.868 -0.024 0.000 0.939 303 T HN 0.013 nan 8.240 nan 0.000 0.506 304 H N 2.043 121.096 119.070 -0.029 0.000 2.899 304 H HA 0.505 5.060 4.556 -0.000 0.000 0.303 304 H C -0.999 174.303 175.328 -0.043 0.000 1.042 304 H CA -0.320 55.697 56.048 -0.052 0.000 1.479 304 H CB 0.229 29.990 29.762 -0.002 0.000 1.493 304 H HN 0.244 nan 8.280 nan 0.000 0.534 305 D N 4.731 124.848 120.400 -0.472 0.000 2.484 305 D HA -0.016 4.624 4.640 -0.000 0.000 0.206 305 D C 0.904 176.968 176.300 -0.393 0.000 1.322 305 D CA -0.429 53.304 54.000 -0.446 0.000 0.913 305 D CB 0.222 40.890 40.800 -0.220 0.000 1.559 305 D HN 0.646 nan 8.370 nan 0.000 0.565 306 I N 1.107 121.437 120.570 -0.400 0.000 3.001 306 I HA -0.025 4.144 4.170 -0.000 0.000 0.268 306 I C 1.358 177.271 176.117 -0.339 0.000 1.267 306 I CA 1.073 62.177 61.300 -0.326 0.000 1.472 306 I CB -0.136 37.797 38.000 -0.110 0.000 1.089 306 I HN 0.198 nan 8.210 nan 0.000 0.468 307 S N 2.031 117.601 115.700 -0.216 0.000 2.486 307 S HA 0.048 4.518 4.470 -0.000 0.000 0.220 307 S C 1.273 175.781 174.600 -0.153 0.000 1.011 307 S CA -0.554 57.557 58.200 -0.148 0.000 0.921 307 S CB -0.399 62.753 63.200 -0.079 0.000 0.785 307 S HN 0.642 nan 8.310 nan 0.000 0.517 308 R N 1.284 121.684 120.500 -0.167 0.000 2.484 308 R HA 0.423 4.763 4.340 -0.000 0.000 0.293 308 R C 1.180 177.397 176.300 -0.138 0.000 1.023 308 R CA 0.627 56.648 56.100 -0.131 0.000 1.037 308 R CB -0.574 29.654 30.300 -0.119 0.000 0.951 308 R HN 0.433 nan 8.270 nan 0.000 0.418 309 G N 2.696 111.436 108.800 -0.100 0.000 2.184 309 G HA2 -0.336 3.623 3.960 -0.000 0.000 0.264 309 G HA3 -0.336 3.623 3.960 -0.000 0.000 0.264 309 G C 0.937 175.787 174.900 -0.083 0.000 0.975 309 G CA 0.543 45.590 45.100 -0.088 0.000 0.642 309 G HN 0.699 nan 8.290 nan 0.000 0.536 310 R N -0.389 120.056 120.500 -0.093 0.000 2.276 310 R HA 0.622 4.962 4.340 -0.000 0.000 0.195 310 R C 0.897 177.185 176.300 -0.020 0.000 0.908 310 R CA 1.028 57.089 56.100 -0.066 0.000 1.083 310 R CB 0.689 30.914 30.300 -0.125 0.000 1.182 310 R HN 0.861 nan 8.270 nan 0.000 0.608 311 A N -0.962 121.842 122.820 -0.027 0.000 2.609 311 A HA 0.543 4.863 4.320 -0.000 0.000 0.291 311 A C 0.350 177.925 177.584 -0.015 0.000 1.096 311 A CA -0.211 51.824 52.037 -0.003 0.000 0.684 311 A CB 1.103 20.117 19.000 0.024 0.000 1.282 311 A HN 0.158 nan 8.150 nan 0.000 0.412 312 G N -0.224 108.572 108.800 -0.006 0.000 2.572 312 G HA2 0.368 4.327 3.960 -0.000 0.000 0.216 312 G HA3 0.368 4.327 3.960 -0.000 0.000 0.216 312 G C 0.619 175.512 174.900 -0.012 0.000 1.133 312 G CA 1.419 46.513 45.100 -0.010 0.000 0.791 312 G HN 1.883 nan 8.290 nan 0.000 0.538 313 S N -1.624 114.071 115.700 -0.008 0.000 2.625 313 S HA 0.491 4.961 4.470 -0.000 0.000 0.271 313 S C 0.711 175.308 174.600 -0.005 0.000 1.161 313 S CA -0.796 57.399 58.200 -0.009 0.000 0.820 313 S CB 0.985 64.183 63.200 -0.003 0.000 1.137 313 S HN -0.203 nan 8.310 nan 0.000 0.470 314 I N 1.047 121.611 120.570 -0.009 0.000 2.179 314 I HA -0.001 4.169 4.170 -0.000 0.000 0.242 314 I C -0.802 175.326 176.117 0.017 0.000 1.088 314 I CA 0.876 62.175 61.300 -0.003 0.000 1.357 314 I CB -2.764 35.226 38.000 -0.016 0.000 1.051 314 I HN 0.527 nan 8.210 nan 0.000 0.409 315 P HA -0.140 nan 4.420 nan 0.000 0.217 315 P C 1.529 178.844 177.300 0.026 0.000 1.150 315 P CA 1.348 64.458 63.100 0.016 0.000 0.832 315 P CB -0.018 31.687 31.700 0.009 0.000 0.787 316 E N -0.363 119.853 120.200 0.026 0.000 2.077 316 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 316 E C 2.100 178.739 176.600 0.064 0.000 0.989 316 E CA 1.246 57.667 56.400 0.035 0.000 0.800 316 E CB -0.555 29.161 29.700 0.027 0.000 0.746 316 E HN 0.159 nan 8.360 nan 0.000 0.452 317 A N 1.068 123.938 122.820 0.083 0.000 1.898 317 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 317 A C 2.176 179.889 177.584 0.215 0.000 1.181 317 A CA 0.930 53.074 52.037 0.178 0.000 0.620 317 A CB -0.596 18.488 19.000 0.140 0.000 0.819 317 A HN 0.130 nan 8.150 nan 0.000 0.442 318 L N -0.667 120.630 121.223 0.124 0.000 2.127 318 L HA -0.209 4.131 4.340 -0.000 0.000 0.211 318 L C 2.958 179.834 176.870 0.010 0.000 1.089 318 L CA 0.984 55.865 54.840 0.068 0.000 0.757 318 L CB -0.441 41.643 42.059 0.042 0.000 0.899 318 L HN 0.438 nan 8.230 nan 0.000 0.434 319 A N -0.517 122.316 122.820 0.022 0.000 2.067 319 A HA -0.136 4.183 4.320 -0.000 0.000 0.219 319 A C 2.170 179.746 177.584 -0.014 0.000 1.158 319 A CA 1.151 53.191 52.037 0.005 0.000 0.661 319 A CB -0.448 18.561 19.000 0.016 0.000 0.801 319 A HN 0.398 nan 8.150 nan 0.000 0.452 320 M N -0.376 119.218 119.600 -0.010 0.000 2.659 320 M HA 0.165 4.644 4.480 -0.000 0.000 0.243 320 M C -0.298 175.866 176.300 -0.225 0.000 1.111 320 M CA 0.608 55.878 55.300 -0.051 0.000 1.070 320 M CB -0.140 32.505 32.600 0.074 0.000 1.525 320 M HN 0.209 nan 8.290 nan 0.000 0.517 321 I N 0.378 120.798 120.570 -0.251 0.000 2.301 321 I HA 0.044 4.214 4.170 -0.000 0.000 0.292 321 I C 0.878 176.922 176.117 -0.122 0.000 1.046 321 I CA -0.077 61.050 61.300 -0.288 0.000 1.282 321 I CB 1.125 38.965 38.000 -0.268 0.000 1.409 321 I HN 0.020 nan 8.210 nan 0.000 0.484 322 T N 3.780 118.281 114.554 -0.089 0.000 3.037 322 T HA 0.039 4.389 4.350 -0.000 0.000 0.251 322 T C 0.784 175.487 174.700 0.004 0.000 1.079 322 T CA 0.202 62.286 62.100 -0.027 0.000 1.067 322 T CB -0.013 68.848 68.868 -0.011 0.000 0.948 322 T HN 0.490 nan 8.240 nan 0.000 0.496 323 Q N 1.845 121.651 119.800 0.010 0.000 2.417 323 Q HA 0.243 4.583 4.340 -0.000 0.000 0.241 323 Q C -2.536 173.511 176.000 0.079 0.000 1.008 323 Q CA -1.431 54.402 55.803 0.050 0.000 0.901 323 Q CB -0.056 28.723 28.738 0.068 0.000 1.259 323 Q HN 0.097 nan 8.270 nan 0.000 0.489 324 P HA 0.091 nan 4.420 nan 0.000 0.265 324 P C -1.527 175.970 177.300 0.328 0.000 1.193 324 P CA 0.290 63.522 63.100 0.219 0.000 0.765 324 P CB 0.669 32.497 31.700 0.214 0.000 0.823 325 A N 3.565 126.507 122.820 0.204 0.000 2.371 325 A HA 0.639 4.958 4.320 -0.000 0.000 0.311 325 A C -1.455 175.952 177.584 -0.294 0.000 1.068 325 A CA -0.620 51.425 52.037 0.013 0.000 0.744 325 A CB 0.877 19.879 19.000 0.003 0.000 1.239 325 A HN 0.513 nan 8.150 nan 0.000 0.435 326 L N 3.403 124.203 121.223 -0.705 0.000 2.298 326 L HA 0.661 5.001 4.340 -0.000 0.000 0.284 326 L C -1.146 175.540 176.870 -0.306 0.000 1.013 326 L CA -0.229 54.181 54.840 -0.716 0.000 0.824 326 L CB 0.711 41.959 42.059 -1.351 0.000 1.221 326 L HN 0.562 nan 8.230 nan 0.000 0.418 327 I N 6.576 127.059 120.570 -0.145 0.000 2.304 327 I HA 0.356 4.526 4.170 -0.000 0.000 0.291 327 I C -0.319 175.807 176.117 0.015 0.000 1.018 327 I CA -0.024 61.272 61.300 -0.006 0.000 1.260 327 I CB 0.805 38.833 38.000 0.047 0.000 1.390 327 I HN 0.465 nan 8.210 nan 0.000 0.475 328 I N 6.711 127.321 120.570 0.068 0.000 2.378 328 I HA 0.495 4.665 4.170 -0.000 0.000 0.291 328 I C -0.113 176.082 176.117 0.131 0.000 0.992 328 I CA -0.499 60.862 61.300 0.103 0.000 1.154 328 I CB 1.322 39.421 38.000 0.165 0.000 1.315 328 I HN 0.702 nan 8.210 nan 0.000 0.448 329 C N 3.334 122.621 119.300 -0.021 0.000 3.323 329 C HA 0.983 5.442 4.460 -0.000 0.000 0.324 329 C C -0.445 174.257 174.990 -0.481 0.000 1.428 329 C CA -0.767 58.108 59.018 -0.238 0.000 1.368 329 C CB 1.250 28.592 27.740 -0.664 0.000 1.731 329 C HN 0.865 nan 8.230 nan 0.000 0.455 330 A N 0.699 123.147 122.820 -0.621 0.000 2.343 330 A HA 0.705 5.024 4.320 -0.000 0.000 0.316 330 A C 0.902 178.402 177.584 -0.140 0.000 1.104 330 A CA -0.721 50.978 52.037 -0.563 0.000 0.768 330 A CB 0.766 19.206 19.000 -0.933 0.000 1.213 330 A HN 0.940 nan 8.150 nan 0.000 0.456 331 R N 1.097 121.517 120.500 -0.132 0.000 2.159 331 R HA -0.167 4.173 4.340 -0.000 0.000 0.252 331 R C 1.236 177.502 176.300 -0.057 0.000 1.144 331 R CA 2.077 58.063 56.100 -0.191 0.000 0.961 331 R CB -0.222 29.874 30.300 -0.339 0.000 0.877 331 R HN 0.576 nan 8.270 nan 0.000 0.444 332 S N 0.349 116.022 115.700 -0.045 0.000 2.634 332 S HA -0.011 4.459 4.470 -0.000 0.000 0.221 332 S C -0.115 174.547 174.600 0.102 0.000 0.952 332 S CA -0.355 57.855 58.200 0.016 0.000 0.930 332 S CB -0.064 63.138 63.200 0.004 0.000 0.780 332 S HN 0.170 nan 8.310 nan 0.000 0.498 333 D N 1.153 121.650 120.400 0.160 0.000 2.382 333 D HA 0.113 4.753 4.640 -0.000 0.000 0.259 333 D C 1.110 177.556 176.300 0.243 0.000 1.224 333 D CA 0.131 54.311 54.000 0.300 0.000 0.894 333 D CB 1.226 42.287 40.800 0.435 0.000 1.127 333 D HN 0.317 nan 8.370 nan 0.000 0.487 334 G N 3.154 112.081 108.800 0.212 0.000 2.985 334 G HA2 0.016 3.975 3.960 -0.000 0.000 0.209 334 G HA3 0.016 3.975 3.960 -0.000 0.000 0.209 334 G C 1.409 176.447 174.900 0.231 0.000 1.165 334 G CA 0.032 45.242 45.100 0.185 0.000 0.776 334 G HN 0.516 nan 8.290 nan 0.000 0.541 335 L N -1.498 119.756 121.223 0.052 0.000 2.433 335 L HA 0.356 4.696 4.340 -0.000 0.000 0.200 335 L C -0.073 176.597 176.870 -0.333 0.000 1.059 335 L CA 0.162 54.849 54.840 -0.254 0.000 0.835 335 L CB 0.416 42.015 42.059 -0.767 0.000 1.076 335 L HN 0.087 nan 8.230 nan 0.000 0.481 336 Y N 0.422 120.898 120.300 0.293 0.000 2.328 336 Y HA 0.287 4.837 4.550 -0.000 0.000 0.333 336 Y C 0.544 176.683 175.900 0.399 0.000 0.958 336 Y CA -1.072 57.227 58.100 0.332 0.000 1.167 336 Y CB 1.367 40.064 38.460 0.396 0.000 1.151 336 Y HN -0.066 nan 8.280 nan 0.000 0.470 337 S N 2.529 118.464 115.700 0.392 0.000 2.580 337 S HA 0.105 4.575 4.470 -0.000 0.000 0.274 337 S C 0.886 175.755 174.600 0.448 0.000 1.329 337 S CA -0.666 57.727 58.200 0.322 0.000 1.036 337 S CB 0.583 63.887 63.200 0.173 0.000 0.919 337 S HN 0.705 nan 8.310 nan 0.000 0.515 338 F N 2.053 122.130 119.950 0.211 0.000 2.115 338 F HA -0.189 4.338 4.527 -0.001 0.000 0.300 338 F C 1.690 177.602 175.800 0.187 0.000 1.092 338 F CA 2.294 60.395 58.000 0.168 0.000 1.245 338 F CB -0.495 38.539 39.000 0.058 0.000 0.995 338 F HN 0.652 nan 8.300 nan 0.000 0.481 339 D N 0.207 120.706 120.400 0.165 0.000 2.178 339 D HA -0.201 4.439 4.640 -0.000 0.000 0.201 339 D C 2.191 178.471 176.300 -0.034 0.000 0.980 339 D CA 1.613 55.624 54.000 0.018 0.000 0.842 339 D CB -0.446 40.406 40.800 0.086 0.000 0.948 339 D HN 0.712 nan 8.370 nan 0.000 0.472 340 E N -0.241 119.975 120.200 0.027 0.000 2.208 340 E HA -0.168 4.181 4.350 -0.000 0.000 0.193 340 E C 1.467 177.993 176.600 -0.124 0.000 0.988 340 E CA 0.835 57.214 56.400 -0.035 0.000 0.828 340 E CB -0.386 29.306 29.700 -0.013 0.000 0.763 340 E HN 0.372 nan 8.360 nan 0.000 0.478 341 H N 0.732 119.764 119.070 -0.062 0.000 2.363 341 H HA -0.019 4.537 4.556 -0.000 0.000 0.301 341 H C 2.193 177.408 175.328 -0.187 0.000 1.074 341 H CA 1.533 57.521 56.048 -0.100 0.000 1.354 341 H CB -0.006 29.698 29.762 -0.097 0.000 1.397 341 H HN -0.019 nan 8.280 nan 0.000 0.516 342 V N 0.883 120.665 119.914 -0.219 0.000 2.332 342 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 342 V C 2.360 178.387 176.094 -0.112 0.000 1.055 342 V CA 2.197 64.348 62.300 -0.249 0.000 1.038 342 V CB -0.398 31.211 31.823 -0.356 0.000 0.651 342 V HN 0.543 nan 8.190 nan 0.000 0.450 343 E N -0.266 119.883 120.200 -0.084 0.000 2.051 343 E HA -0.257 4.093 4.350 -0.000 0.000 0.192 343 E C 2.280 178.859 176.600 -0.036 0.000 0.991 343 E CA 1.712 58.084 56.400 -0.047 0.000 0.799 343 E CB -0.169 29.510 29.700 -0.035 0.000 0.748 343 E HN 0.557 nan 8.360 nan 0.000 0.449 344 M N 0.189 119.764 119.600 -0.041 0.000 2.073 344 M HA -0.149 4.331 4.480 -0.000 0.000 0.258 344 M C 2.447 178.738 176.300 -0.015 0.000 1.070 344 M CA 1.933 57.220 55.300 -0.022 0.000 1.103 344 M CB -0.602 31.985 32.600 -0.022 0.000 1.321 344 M HN 0.300 nan 8.290 nan 0.000 0.405 345 G N -0.391 108.395 108.800 -0.022 0.000 2.462 345 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 345 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 345 G C 1.567 176.457 174.900 -0.016 0.000 1.121 345 G CA 1.035 46.123 45.100 -0.021 0.000 0.758 345 G HN 0.451 nan 8.290 nan 0.000 0.559 346 R N -0.158 120.331 120.500 -0.020 0.000 2.127 346 R HA 0.107 4.447 4.340 -0.000 0.000 0.217 346 R C 2.039 178.336 176.300 -0.005 0.000 1.074 346 R CA 1.414 57.507 56.100 -0.012 0.000 0.991 346 R CB 0.013 30.304 30.300 -0.016 0.000 0.895 346 R HN 0.268 nan 8.270 nan 0.000 0.450 347 S N 0.019 115.716 115.700 -0.004 0.000 2.497 347 S HA 0.271 4.740 4.470 -0.000 0.000 0.218 347 S C 0.534 175.135 174.600 0.001 0.000 1.023 347 S CA -0.269 57.931 58.200 0.002 0.000 0.913 347 S CB 0.441 63.645 63.200 0.005 0.000 0.800 347 S HN 0.172 nan 8.310 nan 0.000 0.505 348 I N 4.350 124.920 120.570 -0.001 0.000 2.421 348 I HA 0.107 4.277 4.170 -0.000 0.000 0.291 348 I C -1.354 174.764 176.117 0.001 0.000 1.089 348 I CA -1.827 59.470 61.300 -0.005 0.000 1.354 348 I CB 1.083 39.080 38.000 -0.005 0.000 1.413 348 I HN 0.034 nan 8.210 nan 0.000 0.513 349 P HA -0.155 nan 4.420 nan 0.000 0.215 349 P C 0.070 177.381 177.300 0.017 0.000 1.153 349 P CA 1.444 64.549 63.100 0.008 0.000 0.853 349 P CB 0.091 31.795 31.700 0.006 0.000 0.788 350 N N 0.731 119.446 118.700 0.025 0.000 3.234 350 N HA 0.163 4.903 4.740 -0.000 0.000 0.272 350 N C -0.194 175.349 175.510 0.056 0.000 1.254 350 N CA 0.110 53.186 53.050 0.044 0.000 1.087 350 N CB 0.425 38.944 38.487 0.054 0.000 1.356 350 N HN 0.181 nan 8.380 nan 0.000 0.511 351 S N 0.302 116.024 115.700 0.036 0.000 2.536 351 S HA 0.576 5.046 4.470 -0.000 0.000 0.287 351 S C -0.423 174.181 174.600 0.007 0.000 1.101 351 S CA -0.975 57.234 58.200 0.016 0.000 0.950 351 S CB 2.845 66.043 63.200 -0.002 0.000 1.056 351 S HN 0.418 nan 8.310 nan 0.000 0.481 352 R N 1.517 122.003 120.500 -0.023 0.000 2.494 352 R HA 0.599 4.939 4.340 -0.000 0.000 0.305 352 R C -1.482 174.786 176.300 -0.053 0.000 0.959 352 R CA -0.926 55.160 56.100 -0.024 0.000 0.864 352 R CB 1.154 31.452 30.300 -0.003 0.000 1.159 352 R HN 0.724 nan 8.270 nan 0.000 0.446 353 L N 5.288 126.494 121.223 -0.027 0.000 2.290 353 L HA 0.358 4.698 4.340 -0.000 0.000 0.284 353 L C -1.047 175.817 176.870 -0.011 0.000 1.078 353 L CA -0.090 54.735 54.840 -0.024 0.000 0.815 353 L CB 1.141 43.184 42.059 -0.027 0.000 1.162 353 L HN 0.759 nan 8.230 nan 0.000 0.435 354 C N 6.430 125.722 119.300 -0.013 0.000 2.293 354 C HA 0.687 5.147 4.460 -0.000 0.000 0.323 354 C C -0.452 174.546 174.990 0.015 0.000 1.240 354 C CA -0.664 58.355 59.018 0.001 0.000 1.497 354 C CB 0.114 27.846 27.740 -0.013 0.000 2.171 354 C HN 0.616 nan 8.230 nan 0.000 0.465 355 V N 7.569 127.501 119.914 0.029 0.000 2.364 355 V HA 0.283 4.403 4.120 -0.000 0.000 0.272 355 V C 0.335 176.409 176.094 -0.033 0.000 1.036 355 V CA -0.323 61.989 62.300 0.019 0.000 0.880 355 V CB 1.294 33.178 31.823 0.103 0.000 0.991 355 V HN 0.738 nan 8.190 nan 0.000 0.460 356 V N 4.045 123.896 119.914 -0.106 0.000 2.508 356 V HA 0.079 4.199 4.120 -0.000 0.000 0.281 356 V C 0.518 176.551 176.094 -0.102 0.000 1.041 356 V CA -0.189 62.062 62.300 -0.081 0.000 1.016 356 V CB 1.282 33.074 31.823 -0.051 0.000 0.984 356 V HN 0.975 nan 8.190 nan 0.000 0.478 357 D N 4.111 124.484 120.400 -0.045 0.000 2.383 357 D HA 0.331 4.970 4.640 -0.000 0.000 0.245 357 D C -0.066 176.214 176.300 -0.034 0.000 1.263 357 D CA 0.516 54.489 54.000 -0.045 0.000 0.936 357 D CB 0.327 41.112 40.800 -0.025 0.000 1.053 357 D HN 0.698 nan 8.370 nan 0.000 0.507 358 T N 1.974 116.494 114.554 -0.056 0.000 2.802 358 T HA 0.290 4.640 4.350 -0.000 0.000 0.311 358 T C -0.232 174.443 174.700 -0.042 0.000 1.405 358 T CA -0.819 61.264 62.100 -0.027 0.000 1.016 358 T CB 0.717 69.589 68.868 0.007 0.000 1.352 358 T HN 0.313 nan 8.240 nan 0.000 0.498 359 N N 1.233 119.925 118.700 -0.013 0.000 2.238 359 N HA 0.166 4.906 4.740 -0.000 0.000 0.222 359 N C 0.705 176.227 175.510 0.020 0.000 1.133 359 N CA -0.186 52.857 53.050 -0.011 0.000 0.854 359 N CB 0.382 38.862 38.487 -0.011 0.000 1.041 359 N HN 0.512 nan 8.380 nan 0.000 0.510 360 E N 0.504 120.733 120.200 0.049 0.000 2.216 360 E HA 0.125 4.475 4.350 -0.000 0.000 0.192 360 E C 0.878 177.560 176.600 0.137 0.000 0.988 360 E CA 0.879 57.338 56.400 0.097 0.000 0.834 360 E CB -0.127 29.659 29.700 0.142 0.000 0.772 360 E HN 0.558 nan 8.360 nan 0.000 0.479 361 G N 0.467 109.356 108.800 0.149 0.000 2.685 361 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.387 361 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.387 361 G C 0.350 175.480 174.900 0.383 0.000 1.324 361 G CA 0.188 45.422 45.100 0.223 0.000 0.878 361 G HN 0.348 nan 8.290 nan 0.000 0.527 362 H N 0.657 119.907 119.070 0.301 0.000 2.387 362 H HA -0.094 4.462 4.556 -0.000 0.000 0.299 362 H C 2.177 177.632 175.328 0.211 0.000 1.099 362 H CA 2.710 58.993 56.048 0.391 0.000 1.315 362 H CB 0.034 30.002 29.762 0.344 0.000 1.380 362 H HN 0.622 nan 8.280 nan 0.000 0.513 363 D N 0.526 120.850 120.400 -0.126 0.000 2.332 363 D HA -0.120 4.520 4.640 -0.000 0.000 0.244 363 D C 1.762 177.749 176.300 -0.522 0.000 1.136 363 D CA 0.083 53.716 54.000 -0.611 0.000 0.884 363 D CB -1.635 38.955 40.800 -0.351 0.000 0.906 363 D HN 0.654 nan 8.370 nan 0.000 0.520 364 F N 0.819 120.638 119.950 -0.219 0.000 2.202 364 F HA -0.124 4.403 4.527 -0.001 0.000 0.301 364 F C 1.628 177.408 175.800 -0.033 0.000 1.082 364 F CA 0.381 58.339 58.000 -0.071 0.000 1.313 364 F CB -1.287 37.736 39.000 0.037 0.000 1.024 364 F HN 0.024 nan 8.300 nan 0.000 0.495 365 F N -0.614 118.740 119.950 -0.994 0.000 2.604 365 F HA 0.214 4.741 4.527 -0.001 0.000 0.298 365 F C 1.410 177.275 175.800 0.108 0.000 1.131 365 F CA 0.210 57.874 58.000 -0.560 0.000 1.457 365 F CB -1.329 37.312 39.000 -0.599 0.000 1.095 365 F HN -0.029 nan 8.300 nan 0.000 0.574 366 V N -0.031 119.652 119.914 -0.385 0.000 2.788 366 V HA -0.039 4.081 4.120 -0.000 0.000 0.241 366 V C 2.229 178.340 176.094 0.029 0.000 1.083 366 V CA 0.732 63.001 62.300 -0.053 0.000 1.103 366 V CB 0.024 31.679 31.823 -0.280 0.000 0.800 366 V HN 0.211 nan 8.190 nan 0.000 0.476 367 M N -0.107 119.465 119.600 -0.047 0.000 2.254 367 M HA 0.062 4.542 4.480 -0.000 0.000 0.265 367 M C 0.991 177.339 176.300 0.079 0.000 1.066 367 M CA 1.242 56.560 55.300 0.031 0.000 1.123 367 M CB -0.605 32.014 32.600 0.032 0.000 1.388 367 M HN 0.261 nan 8.290 nan 0.000 0.425 368 E N 0.372 120.643 120.200 0.119 0.000 2.723 368 E HA 0.376 4.726 4.350 -0.000 0.000 0.219 368 E C 1.231 177.909 176.600 0.131 0.000 1.060 368 E CA -0.084 56.400 56.400 0.140 0.000 1.291 368 E CB 0.022 29.847 29.700 0.208 0.000 1.265 368 E HN 0.232 nan 8.360 nan 0.000 0.438 369 A N 1.089 123.980 122.820 0.119 0.000 1.940 369 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 369 A C 1.672 179.222 177.584 -0.056 0.000 1.176 369 A CA 1.552 53.638 52.037 0.081 0.000 0.631 369 A CB -0.090 18.990 19.000 0.133 0.000 0.814 369 A HN 0.108 nan 8.150 nan 0.000 0.446 370 D N -0.314 120.068 120.400 -0.030 0.000 2.117 370 D HA -0.118 4.521 4.640 -0.000 0.000 0.197 370 D C 1.879 178.142 176.300 -0.062 0.000 0.987 370 D CA 1.395 55.356 54.000 -0.065 0.000 0.829 370 D CB -0.261 40.519 40.800 -0.034 0.000 0.961 370 D HN 0.507 nan 8.370 nan 0.000 0.460 371 K N 0.130 120.526 120.400 -0.007 0.000 2.211 371 K HA -0.028 4.291 4.320 -0.000 0.000 0.203 371 K C 2.047 178.645 176.600 -0.004 0.000 1.050 371 K CA 0.311 56.603 56.287 0.009 0.000 0.945 371 K CB 0.232 32.767 32.500 0.058 0.000 0.732 371 K HN -0.003 nan 8.250 nan 0.000 0.451 372 V N 1.831 121.737 119.914 -0.014 0.000 2.407 372 V HA -0.220 3.899 4.120 -0.000 0.000 0.245 372 V C 2.151 178.106 176.094 -0.231 0.000 1.041 372 V CA 1.436 63.703 62.300 -0.055 0.000 1.040 372 V CB -0.571 31.245 31.823 -0.012 0.000 0.671 372 V HN 0.462 nan 8.190 nan 0.000 0.455 373 N N 0.823 119.331 118.700 -0.319 0.000 2.036 373 N HA -0.257 4.483 4.740 -0.000 0.000 0.195 373 N C 1.479 176.827 175.510 -0.269 0.000 1.037 373 N CA 2.273 55.077 53.050 -0.410 0.000 0.855 373 N CB -0.162 38.097 38.487 -0.380 0.000 1.033 373 N HN 0.443 nan 8.380 nan 0.000 0.423 374 D N 0.695 120.996 120.400 -0.166 0.000 2.123 374 D HA -0.108 4.532 4.640 -0.000 0.000 0.196 374 D C 1.891 178.144 176.300 -0.078 0.000 0.992 374 D CA 1.370 55.306 54.000 -0.105 0.000 0.833 374 D CB -0.579 40.182 40.800 -0.064 0.000 0.954 374 D HN 0.470 nan 8.370 nan 0.000 0.455 375 A N 0.516 123.295 122.820 -0.070 0.000 1.898 375 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 375 A C 2.535 180.106 177.584 -0.022 0.000 1.181 375 A CA 1.154 53.172 52.037 -0.031 0.000 0.620 375 A CB -0.696 18.292 19.000 -0.020 0.000 0.819 375 A HN 0.143 nan 8.150 nan 0.000 0.442 376 V N 0.062 119.917 119.914 -0.097 0.000 2.270 376 V HA -0.244 3.876 4.120 -0.000 0.000 0.245 376 V C 2.638 178.706 176.094 -0.043 0.000 1.043 376 V CA 2.213 64.462 62.300 -0.085 0.000 1.014 376 V CB -0.810 30.845 31.823 -0.280 0.000 0.645 376 V HN 0.664 nan 8.190 nan 0.000 0.447 377 R N 0.262 120.680 120.500 -0.136 0.000 2.113 377 R HA -0.206 4.134 4.340 -0.000 0.000 0.244 377 R C 2.332 178.624 176.300 -0.014 0.000 1.142 377 R CA 2.135 58.183 56.100 -0.088 0.000 0.953 377 R CB -0.938 29.292 30.300 -0.117 0.000 0.860 377 R HN 0.555 nan 8.270 nan 0.000 0.438 378 G N 0.130 108.934 108.800 0.005 0.000 2.440 378 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.218 378 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.218 378 G C 1.247 176.196 174.900 0.082 0.000 1.154 378 G CA 0.787 45.908 45.100 0.036 0.000 0.767 378 G HN 0.439 nan 8.290 nan 0.000 0.552 379 F N 0.584 120.509 119.950 -0.041 0.000 2.146 379 F HA 0.111 4.638 4.527 -0.000 0.000 0.298 379 F C 2.206 177.993 175.800 -0.022 0.000 1.096 379 F CA 0.650 58.633 58.000 -0.028 0.000 1.275 379 F CB -0.181 38.799 39.000 -0.033 0.000 1.008 379 F HN 0.026 nan 8.300 nan 0.000 0.480 380 L N 0.329 121.491 121.223 -0.102 0.000 2.291 380 L HA -0.126 4.214 4.340 -0.000 0.000 0.214 380 L C 1.732 178.550 176.870 -0.087 0.000 1.120 380 L CA 1.390 56.133 54.840 -0.162 0.000 0.799 380 L CB -1.156 40.867 42.059 -0.060 0.000 0.925 380 L HN 0.058 nan 8.230 nan 0.000 0.446 381 D N -1.190 119.179 120.400 -0.053 0.000 2.234 381 D HA -0.058 4.582 4.640 -0.000 0.000 0.205 381 D C 1.176 177.440 176.300 -0.060 0.000 0.962 381 D CA 0.320 54.301 54.000 -0.031 0.000 0.855 381 D CB 0.051 40.842 40.800 -0.015 0.000 0.951 381 D HN 0.402 nan 8.370 nan 0.000 0.500 382 Q N 0.000 119.739 119.800 -0.101 0.000 2.315 382 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 382 Q CA 0.000 55.748 55.803 -0.091 0.000 1.022 382 Q CB 0.000 28.677 28.738 -0.102 0.000 1.108 382 Q HN 0.000 nan 8.270 nan 0.000 0.481