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 2vat_1_F DATA FIRST_RESID 7 DATA SEQUENCE NRFEASLDAQ DIARISLFTL ESGVILRDVP VAYKSWGRMN VSRDNCVIVC DATA SEQUENCE HTLTSSAHVT SWWPTLFGQG RAFDTSRYFI ICLNYLGSPF GSAGPCSPDP DATA SEQUENCE DAXXXXPYGA KFPRTTIRDD VRIHRQVLDR LGVRQIAAVV GASMGGMHTL DATA SEQUENCE EWAFFGPEYV RKIVPIATSC RQSGWCAAWF ETQRQCIYDD PKYLDGEYDV DATA SEQUENCE DDQPVRGLET ARKIANLTYK SKPAMDERFH MXXXXXXXXX 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 0.000 175.456 175.510 -0.091 0.000 1.280 7 N CA 0.000 53.039 53.050 -0.018 0.000 0.885 7 N CB 0.000 38.509 38.487 0.037 0.000 1.341 8 R N 1.366 121.699 120.500 -0.278 0.000 2.235 8 R HA 0.089 4.421 4.340 -0.015 0.000 0.213 8 R C 0.624 176.688 176.300 -0.394 0.000 1.059 8 R CA 0.962 56.837 56.100 -0.374 0.000 0.997 8 R CB -0.350 29.658 30.300 -0.487 0.000 0.884 8 R HN 0.274 nan 8.270 nan 0.000 0.462 9 F N 1.703 121.640 119.950 -0.023 0.000 2.098 9 F HA 0.008 4.527 4.527 -0.014 0.000 0.294 9 F C 2.661 178.587 175.800 0.211 0.000 1.107 9 F CA 1.258 59.291 58.000 0.055 0.000 1.234 9 F CB -0.441 38.391 39.000 -0.280 0.000 1.002 9 F HN 0.063 nan 8.300 nan 0.000 0.472 10 E N 0.809 121.179 120.200 0.284 0.000 2.110 10 E HA -0.211 4.130 4.350 -0.015 0.000 0.193 10 E C 2.287 178.956 176.600 0.115 0.000 0.988 10 E CA 0.973 57.508 56.400 0.226 0.000 0.804 10 E CB -0.193 29.588 29.700 0.134 0.000 0.745 10 E HN 0.327 nan 8.360 nan 0.000 0.458 11 A N 0.783 123.631 122.820 0.046 0.000 2.070 11 A HA -0.167 4.144 4.320 -0.015 0.000 0.220 11 A C 2.215 179.796 177.584 -0.006 0.000 1.159 11 A CA 1.734 53.771 52.037 -0.001 0.000 0.656 11 A CB -0.544 18.432 19.000 -0.040 0.000 0.800 11 A HN 0.414 nan 8.150 nan 0.000 0.453 12 S N -0.862 114.850 115.700 0.021 0.000 2.522 12 S HA 0.230 4.691 4.470 -0.015 0.000 0.227 12 S C 0.623 175.196 174.600 -0.044 0.000 0.986 12 S CA -0.184 58.017 58.200 0.002 0.000 0.929 12 S CB -0.560 62.669 63.200 0.048 0.000 0.769 12 S HN 0.386 nan 8.310 nan 0.000 0.529 13 L N 2.085 123.271 121.223 -0.061 0.000 2.421 13 L HA 0.398 4.730 4.340 -0.015 0.000 0.263 13 L C 0.299 177.028 176.870 -0.235 0.000 1.122 13 L CA -0.995 53.715 54.840 -0.217 0.000 0.804 13 L CB 0.278 42.225 42.059 -0.186 0.000 1.150 13 L HN 0.100 nan 8.230 nan 0.000 0.457 14 D N 0.540 120.703 120.400 -0.396 0.000 2.352 14 D HA 0.166 4.797 4.640 -0.015 0.000 0.238 14 D C 0.176 176.423 176.300 -0.089 0.000 1.286 14 D CA -0.053 53.817 54.000 -0.217 0.000 0.923 14 D CB 0.537 41.229 40.800 -0.179 0.000 1.146 14 D HN 0.608 nan 8.370 nan 0.000 0.471 15 A N 0.442 123.246 122.820 -0.026 0.000 2.540 15 A HA 0.310 4.621 4.320 -0.015 0.000 0.239 15 A C 0.302 177.894 177.584 0.012 0.000 1.061 15 A CA 0.233 52.260 52.037 -0.017 0.000 0.758 15 A CB -0.086 18.890 19.000 -0.041 0.000 0.991 15 A HN 0.509 nan 8.150 nan 0.000 0.502 16 Q N 1.169 120.936 119.800 -0.056 0.000 2.626 16 Q HA 0.579 4.910 4.340 -0.015 0.000 0.300 16 Q C -1.696 174.129 176.000 -0.291 0.000 0.988 16 Q CA -1.101 54.586 55.803 -0.194 0.000 0.761 16 Q CB 1.292 29.944 28.738 -0.143 0.000 1.494 16 Q HN 0.569 nan 8.270 nan 0.000 0.439 17 D N 0.659 120.720 120.400 -0.566 0.000 2.229 17 D HA 0.489 5.120 4.640 -0.015 0.000 0.249 17 D C -0.363 175.603 176.300 -0.557 0.000 1.027 17 D CA -0.254 53.356 54.000 -0.649 0.000 0.923 17 D CB 1.452 41.649 40.800 -1.006 0.000 1.174 17 D HN 0.362 nan 8.370 nan 0.000 0.443 18 I N 1.009 121.447 120.570 -0.221 0.000 2.436 18 I HA 0.403 4.564 4.170 -0.015 0.000 0.289 18 I C 0.037 176.231 176.117 0.127 0.000 1.010 18 I CA -0.788 60.502 61.300 -0.017 0.000 1.098 18 I CB 1.219 39.223 38.000 0.007 0.000 1.266 18 I HN 0.264 nan 8.210 nan 0.000 0.434 19 A N 6.725 129.697 122.820 0.253 0.000 2.312 19 A HA 0.782 5.093 4.320 -0.015 0.000 0.328 19 A C -0.190 177.477 177.584 0.139 0.000 1.158 19 A CA -0.666 51.497 52.037 0.210 0.000 0.821 19 A CB 1.151 20.284 19.000 0.221 0.000 1.170 19 A HN 0.757 nan 8.150 nan 0.000 0.490 20 R N 1.958 122.524 120.500 0.109 0.000 2.437 20 R HA 0.542 4.873 4.340 -0.015 0.000 0.310 20 R C -1.316 175.041 176.300 0.095 0.000 0.955 20 R CA -0.516 55.642 56.100 0.097 0.000 0.851 20 R CB 0.875 31.224 30.300 0.082 0.000 1.161 20 R HN 0.610 nan 8.270 nan 0.000 0.446 21 I N 4.269 124.900 120.570 0.101 0.000 2.328 21 I HA 0.093 4.254 4.170 -0.015 0.000 0.287 21 I C 1.469 177.662 176.117 0.128 0.000 1.012 21 I CA -0.151 61.217 61.300 0.113 0.000 1.195 21 I CB 1.361 39.428 38.000 0.111 0.000 1.350 21 I HN 0.832 nan 8.210 nan 0.000 0.464 22 S N 7.289 123.056 115.700 0.112 0.000 2.368 22 S HA 0.028 4.489 4.470 -0.015 0.000 0.225 22 S C 0.650 175.320 174.600 0.118 0.000 1.030 22 S CA 0.688 58.949 58.200 0.101 0.000 0.999 22 S CB -0.028 63.219 63.200 0.077 0.000 0.844 22 S HN 0.564 nan 8.310 nan 0.000 0.459 23 L N 0.225 121.529 121.223 0.136 0.000 2.436 23 L HA 0.657 4.988 4.340 -0.015 0.000 0.268 23 L C -1.438 175.563 176.870 0.218 0.000 0.974 23 L CA -0.738 54.186 54.840 0.141 0.000 0.826 23 L CB 2.323 44.430 42.059 0.081 0.000 1.291 23 L HN 0.291 nan 8.230 nan 0.000 0.406 24 F N 1.109 121.085 119.950 0.043 0.000 2.573 24 F HA 0.458 4.976 4.527 -0.015 0.000 0.316 24 F C -0.323 175.484 175.800 0.011 0.000 1.148 24 F CA -0.233 57.786 58.000 0.032 0.000 0.940 24 F CB 2.035 41.063 39.000 0.047 0.000 1.214 24 F HN 0.285 nan 8.300 nan 0.000 0.448 25 T N 7.097 121.247 114.554 -0.674 0.000 2.727 25 T HA 0.424 4.766 4.350 -0.015 0.000 0.298 25 T C 0.259 174.596 174.700 -0.604 0.000 0.942 25 T CA -0.401 61.416 62.100 -0.471 0.000 0.997 25 T CB 0.334 69.007 68.868 -0.325 0.000 0.917 25 T HN 0.395 nan 8.240 nan 0.000 0.487 26 L N 3.071 124.141 121.223 -0.254 0.000 2.482 26 L HA 0.139 4.470 4.340 -0.015 0.000 0.273 26 L C 2.136 178.917 176.870 -0.148 0.000 1.228 26 L CA -0.272 54.493 54.840 -0.124 0.000 0.827 26 L CB 0.360 42.384 42.059 -0.059 0.000 1.099 26 L HN 0.759 nan 8.230 nan 0.000 0.494 27 E N -0.073 120.067 120.200 -0.101 0.000 2.478 27 E HA -0.149 4.192 4.350 -0.015 0.000 0.198 27 E C 1.531 178.079 176.600 -0.088 0.000 1.046 27 E CA 0.977 57.317 56.400 -0.101 0.000 0.870 27 E CB 0.037 29.684 29.700 -0.088 0.000 0.818 27 E HN 0.739 nan 8.360 nan 0.000 0.527 28 S N -0.167 115.483 115.700 -0.083 0.000 2.453 28 S HA 0.141 4.602 4.470 -0.015 0.000 0.231 28 S C 1.796 176.352 174.600 -0.074 0.000 1.005 28 S CA 0.557 58.713 58.200 -0.074 0.000 0.949 28 S CB -0.006 63.149 63.200 -0.074 0.000 0.774 28 S HN 0.616 nan 8.310 nan 0.000 0.510 29 G N 0.062 108.810 108.800 -0.088 0.000 2.218 29 G HA2 -0.215 3.736 3.960 -0.015 0.000 0.216 29 G HA3 -0.215 3.736 3.960 -0.015 0.000 0.216 29 G C 0.070 174.923 174.900 -0.078 0.000 0.994 29 G CA -0.135 44.916 45.100 -0.083 0.000 0.637 29 G HN 0.632 nan 8.290 nan 0.000 0.505 30 V N 1.935 121.802 119.914 -0.079 0.000 2.843 30 V HA 0.446 4.558 4.120 -0.015 0.000 0.305 30 V C 0.912 176.967 176.094 -0.065 0.000 1.065 30 V CA 0.310 62.569 62.300 -0.068 0.000 1.116 30 V CB 1.415 33.187 31.823 -0.084 0.000 0.968 30 V HN 0.320 nan 8.190 nan 0.000 0.487 31 I N 5.105 125.656 120.570 -0.033 0.000 2.378 31 I HA 0.409 4.570 4.170 -0.015 0.000 0.291 31 I C -0.294 175.853 176.117 0.049 0.000 0.992 31 I CA -0.268 61.026 61.300 -0.008 0.000 1.154 31 I CB 1.427 39.422 38.000 -0.007 0.000 1.315 31 I HN 0.371 nan 8.210 nan 0.000 0.448 32 L N 6.506 127.791 121.223 0.105 0.000 2.360 32 L HA 0.601 4.933 4.340 -0.015 0.000 0.271 32 L C -0.118 176.867 176.870 0.191 0.000 1.057 32 L CA -0.731 54.214 54.840 0.175 0.000 0.803 32 L CB 1.312 43.499 42.059 0.215 0.000 1.207 32 L HN 0.551 nan 8.230 nan 0.000 0.445 33 R N 1.215 121.838 120.500 0.205 0.000 2.686 33 R HA 0.300 4.631 4.340 -0.015 0.000 0.283 33 R C -1.216 175.184 176.300 0.166 0.000 0.978 33 R CA -0.867 55.327 56.100 0.158 0.000 0.897 33 R CB 1.679 32.047 30.300 0.113 0.000 1.192 33 R HN 0.624 nan 8.270 nan 0.000 0.457 34 D N 0.709 121.190 120.400 0.135 0.000 2.716 34 D HA -0.119 4.512 4.640 -0.015 0.000 0.239 34 D C -0.589 175.798 176.300 0.146 0.000 1.125 34 D CA 0.711 54.782 54.000 0.118 0.000 0.681 34 D CB -1.117 39.737 40.800 0.091 0.000 1.070 34 D HN 0.136 nan 8.370 nan 0.000 0.432 35 V N 1.331 121.339 119.914 0.158 0.000 2.405 35 V HA 0.237 4.348 4.120 -0.015 0.000 0.264 35 V C -1.355 174.817 176.094 0.129 0.000 1.048 35 V CA -0.963 61.438 62.300 0.168 0.000 0.966 35 V CB 0.894 32.812 31.823 0.159 0.000 1.015 35 V HN 0.050 nan 8.190 nan 0.000 0.477 36 P HA 0.313 nan 4.420 nan 0.000 0.278 36 P C -0.887 176.483 177.300 0.116 0.000 1.238 36 P CA -0.232 62.935 63.100 0.111 0.000 0.794 36 P CB 1.762 33.519 31.700 0.096 0.000 0.955 37 V N 2.248 122.245 119.914 0.137 0.000 2.419 37 V HA 0.469 4.580 4.120 -0.015 0.000 0.287 37 V C 0.433 176.650 176.094 0.206 0.000 1.017 37 V CA -0.884 61.522 62.300 0.175 0.000 0.844 37 V CB 1.190 33.127 31.823 0.190 0.000 1.011 37 V HN 0.737 nan 8.190 nan 0.000 0.429 38 A N 5.319 128.230 122.820 0.150 0.000 2.322 38 A HA 0.888 5.200 4.320 -0.015 0.000 0.269 38 A C -0.699 176.958 177.584 0.121 0.000 1.094 38 A CA -0.075 52.009 52.037 0.078 0.000 0.807 38 A CB 0.520 19.544 19.000 0.041 0.000 1.047 38 A HN 1.383 nan 8.150 nan 0.000 0.487 39 Y N -1.255 118.978 120.300 -0.111 0.000 2.656 39 Y HA 0.764 5.305 4.550 -0.015 0.000 0.334 39 Y C -0.988 174.728 175.900 -0.307 0.000 1.179 39 Y CA -1.480 56.500 58.100 -0.200 0.000 1.050 39 Y CB 1.240 39.599 38.460 -0.168 0.000 1.308 39 Y HN 0.631 nan 8.280 nan 0.000 0.456 40 K N 1.524 121.724 120.400 -0.333 0.000 2.482 40 K HA 0.763 5.074 4.320 -0.015 0.000 0.251 40 K C -1.526 174.595 176.600 -0.799 0.000 0.936 40 K CA -0.219 55.649 56.287 -0.698 0.000 0.791 40 K CB 2.135 34.013 32.500 -1.037 0.000 1.213 40 K HN 1.014 nan 8.250 nan 0.000 0.428 41 S N 2.479 117.699 115.700 -0.799 0.000 2.634 41 S HA 0.739 5.200 4.470 -0.015 0.000 0.296 41 S C -1.081 173.050 174.600 -0.782 0.000 1.104 41 S CA -0.927 56.856 58.200 -0.696 0.000 0.920 41 S CB 0.952 63.957 63.200 -0.325 0.000 1.111 41 S HN 0.548 nan 8.310 nan 0.000 0.493 42 W N 0.150 121.393 121.300 -0.096 0.000 2.998 42 W HA 0.557 5.208 4.660 -0.014 0.000 0.335 42 W C 0.548 177.130 176.519 0.106 0.000 1.110 42 W CA -0.025 57.342 57.345 0.035 0.000 1.230 42 W CB 1.570 31.087 29.460 0.096 0.000 1.405 42 W HN 1.439 nan 8.180 nan 0.000 0.493 43 G N 2.061 111.077 108.800 0.361 0.000 2.615 43 G HA2 -0.183 3.768 3.960 -0.015 0.000 0.218 43 G HA3 -0.183 3.768 3.960 -0.015 0.000 0.218 43 G C -1.176 173.959 174.900 0.393 0.000 1.339 43 G CA -0.523 44.773 45.100 0.327 0.000 0.884 43 G HN 0.651 nan 8.290 nan 0.000 0.559 44 R N -1.035 119.666 120.500 0.335 0.000 2.626 44 R HA 0.588 4.919 4.340 -0.015 0.000 0.274 44 R C 0.263 176.603 176.300 0.067 0.000 1.031 44 R CA -0.963 55.230 56.100 0.155 0.000 0.898 44 R CB 1.050 31.393 30.300 0.071 0.000 1.222 44 R HN 0.665 nan 8.270 nan 0.000 0.455 45 M N 3.316 122.784 119.600 -0.221 0.000 2.248 45 M HA 0.077 4.548 4.480 -0.015 0.000 0.337 45 M C 0.447 176.703 176.300 -0.074 0.000 1.121 45 M CA -0.147 55.045 55.300 -0.180 0.000 1.155 45 M CB 0.543 32.923 32.600 -0.365 0.000 1.514 45 M HN 0.684 nan 8.290 nan 0.000 0.452 46 N N 1.805 120.488 118.700 -0.028 0.000 2.322 46 N HA 0.082 4.813 4.740 -0.015 0.000 0.270 46 N C 0.506 175.995 175.510 -0.036 0.000 1.286 46 N CA -0.601 52.434 53.050 -0.026 0.000 0.948 46 N CB 0.019 38.498 38.487 -0.014 0.000 1.164 46 N HN 0.421 nan 8.380 nan 0.000 0.551 47 V N -0.217 119.681 119.914 -0.027 0.000 2.343 47 V HA -0.192 3.920 4.120 -0.015 0.000 0.247 47 V C 2.069 178.150 176.094 -0.021 0.000 1.051 47 V CA 2.129 64.414 62.300 -0.025 0.000 1.036 47 V CB -0.926 30.886 31.823 -0.019 0.000 0.654 47 V HN 0.736 nan 8.190 nan 0.000 0.451 48 S N -1.078 114.614 115.700 -0.014 0.000 2.522 48 S HA 0.033 4.494 4.470 -0.015 0.000 0.227 48 S C 0.915 175.512 174.600 -0.005 0.000 0.986 48 S CA 0.077 58.274 58.200 -0.005 0.000 0.929 48 S CB -0.173 63.028 63.200 0.001 0.000 0.769 48 S HN 0.607 nan 8.310 nan 0.000 0.529 49 R N 1.090 121.580 120.500 -0.017 0.000 3.525 49 R HA -0.157 4.174 4.340 -0.015 0.000 0.276 49 R C -0.816 175.488 176.300 0.007 0.000 1.116 49 R CA 1.023 57.108 56.100 -0.026 0.000 0.745 49 R CB -2.188 28.090 30.300 -0.037 0.000 1.185 49 R HN 0.549 nan 8.270 nan 0.000 0.454 50 D N -0.818 119.594 120.400 0.021 0.000 2.563 50 D HA -0.015 4.616 4.640 -0.015 0.000 0.237 50 D C 0.338 176.672 176.300 0.056 0.000 1.282 50 D CA -0.399 53.618 54.000 0.028 0.000 0.816 50 D CB -0.115 40.698 40.800 0.022 0.000 1.066 50 D HN 0.328 nan 8.370 nan 0.000 0.501 51 N N 0.261 119.021 118.700 0.099 0.000 2.389 51 N HA 0.058 4.790 4.740 -0.015 0.000 0.260 51 N C -0.593 175.077 175.510 0.268 0.000 1.191 51 N CA -0.541 52.629 53.050 0.199 0.000 0.885 51 N CB -0.601 37.978 38.487 0.154 0.000 1.162 51 N HN 0.146 nan 8.380 nan 0.000 0.512 52 C N 0.993 120.385 119.300 0.154 0.000 2.514 52 C HA 0.568 5.020 4.460 -0.015 0.000 0.392 52 C C 0.022 174.976 174.990 -0.060 0.000 1.294 52 C CA -0.229 58.869 59.018 0.134 0.000 1.957 52 C CB -0.343 27.464 27.740 0.112 0.000 2.541 52 C HN 0.251 nan 8.230 nan 0.000 0.569 53 V N 8.399 128.229 119.914 -0.141 0.000 2.409 53 V HA 0.411 4.522 4.120 -0.015 0.000 0.291 53 V C 0.046 175.941 176.094 -0.333 0.000 1.020 53 V CA -0.232 61.896 62.300 -0.287 0.000 0.848 53 V CB 1.447 33.034 31.823 -0.394 0.000 0.990 53 V HN 0.758 nan 8.190 nan 0.000 0.430 54 I N 5.370 125.726 120.570 -0.356 0.000 2.331 54 I HA 0.413 4.575 4.170 -0.015 0.000 0.292 54 I C -0.350 175.593 176.117 -0.291 0.000 0.998 54 I CA -0.522 60.550 61.300 -0.381 0.000 1.267 54 I CB 1.670 39.300 38.000 -0.616 0.000 1.386 54 I HN 0.269 nan 8.210 nan 0.000 0.476 55 V N 5.707 125.478 119.914 -0.238 0.000 2.435 55 V HA 0.314 4.426 4.120 -0.015 0.000 0.290 55 V C -0.284 175.821 176.094 0.019 0.000 1.030 55 V CA -0.579 61.650 62.300 -0.118 0.000 0.881 55 V CB 1.542 33.224 31.823 -0.235 0.000 0.983 55 V HN 0.797 nan 8.190 nan 0.000 0.445 56 C N 4.789 124.161 119.300 0.119 0.000 2.303 56 C HA 0.634 5.085 4.460 -0.015 0.000 0.326 56 C C 0.514 175.610 174.990 0.177 0.000 1.285 56 C CA -0.764 58.340 59.018 0.143 0.000 1.675 56 C CB -0.238 27.657 27.740 0.258 0.000 2.289 56 C HN 1.101 nan 8.230 nan 0.000 0.512 57 H N 0.694 119.800 119.070 0.059 0.000 2.437 57 H HA 0.695 5.242 4.556 -0.015 0.000 0.338 57 H C 0.460 175.875 175.328 0.145 0.000 1.495 57 H CA -0.159 55.976 56.048 0.145 0.000 1.453 57 H CB 0.119 29.943 29.762 0.102 0.000 1.707 57 H HN 0.573 nan 8.280 nan 0.000 0.655 58 T N -1.917 112.766 114.554 0.215 0.000 2.923 58 T HA 0.181 4.522 4.350 -0.015 0.000 0.281 58 T C 1.243 176.088 174.700 0.241 0.000 0.995 58 T CA -0.521 61.603 62.100 0.039 0.000 0.985 58 T CB 1.128 69.816 68.868 -0.299 0.000 1.114 58 T HN 0.597 nan 8.240 nan 0.000 0.548 59 L N 1.252 122.559 121.223 0.139 0.000 2.054 59 L HA -0.130 4.201 4.340 -0.015 0.000 0.220 59 L C 2.265 179.270 176.870 0.225 0.000 1.081 59 L CA 2.989 57.907 54.840 0.130 0.000 0.780 59 L CB -1.050 41.069 42.059 0.101 0.000 0.893 59 L HN 1.087 nan 8.230 nan 0.000 0.438 60 T N -4.339 110.305 114.554 0.150 0.000 3.085 60 T HA 0.281 4.622 4.350 -0.015 0.000 0.264 60 T C 0.661 175.604 174.700 0.405 0.000 1.019 60 T CA 0.145 62.326 62.100 0.135 0.000 0.910 60 T CB -0.517 68.250 68.868 -0.169 0.000 1.059 60 T HN 0.507 nan 8.240 nan 0.000 0.542 61 S N 1.664 117.504 115.700 0.233 0.000 2.669 61 S HA 0.684 5.145 4.470 -0.015 0.000 0.270 61 S C 0.473 175.021 174.600 -0.086 0.000 1.225 61 S CA -0.222 58.004 58.200 0.043 0.000 0.991 61 S CB 1.368 64.499 63.200 -0.115 0.000 0.987 61 S HN 0.622 nan 8.310 nan 0.000 0.552 62 S N 0.384 115.838 115.700 -0.410 0.000 2.690 62 S HA 0.674 5.135 4.470 -0.015 0.000 0.285 62 S C 1.185 175.506 174.600 -0.465 0.000 1.135 62 S CA -0.435 57.486 58.200 -0.466 0.000 1.020 62 S CB 0.291 63.176 63.200 -0.525 0.000 1.159 62 S HN 1.391 nan 8.310 nan 0.000 0.534 63 A N -0.703 121.942 122.820 -0.292 0.000 2.209 63 A HA 0.119 4.430 4.320 -0.015 0.000 0.212 63 A C 0.469 178.003 177.584 -0.084 0.000 1.158 63 A CA 0.520 52.438 52.037 -0.197 0.000 0.742 63 A CB -1.133 17.743 19.000 -0.206 0.000 0.790 63 A HN 0.822 nan 8.150 nan 0.000 0.472 64 H N -0.259 118.823 119.070 0.019 0.000 3.045 64 H HA 0.284 4.830 4.556 -0.015 0.000 0.254 64 H C 1.194 176.559 175.328 0.062 0.000 1.747 64 H CA -0.055 56.063 56.048 0.116 0.000 1.444 64 H CB -0.000 29.770 29.762 0.014 0.000 1.778 64 H HN 0.076 nan 8.280 nan 0.000 0.544 65 V N 1.129 121.106 119.914 0.105 0.000 2.568 65 V HA -0.286 3.826 4.120 -0.015 0.000 0.253 65 V C 2.327 178.093 176.094 -0.546 0.000 1.072 65 V CA 2.193 64.298 62.300 -0.326 0.000 1.084 65 V CB -0.733 31.033 31.823 -0.095 0.000 0.676 65 V HN 0.812 nan 8.190 nan 0.000 0.469 66 T N -0.937 113.290 114.554 -0.545 0.000 2.849 66 T HA -0.225 4.116 4.350 -0.015 0.000 0.270 66 T C 1.899 176.460 174.700 -0.231 0.000 1.066 66 T CA 1.681 63.437 62.100 -0.573 0.000 1.130 66 T CB -0.593 67.892 68.868 -0.638 0.000 0.864 66 T HN 0.644 nan 8.240 nan 0.000 0.481 67 S N 0.560 116.187 115.700 -0.120 0.000 2.522 67 S HA -0.001 4.460 4.470 -0.015 0.000 0.227 67 S C 1.679 176.368 174.600 0.149 0.000 0.986 67 S CA 0.386 58.604 58.200 0.030 0.000 0.929 67 S CB -0.770 62.489 63.200 0.098 0.000 0.769 67 S HN 0.934 nan 8.310 nan 0.000 0.529 68 W N -2.630 118.717 121.300 0.079 0.000 2.413 68 W HA 0.471 5.122 4.660 -0.015 0.000 0.288 68 W C -0.457 176.189 176.519 0.211 0.000 0.958 68 W CA -0.566 56.822 57.345 0.072 0.000 1.333 68 W CB -0.138 29.307 29.460 -0.025 0.000 1.002 68 W HN 0.292 nan 8.180 nan 0.000 0.562 69 W N 4.169 125.231 121.300 -0.397 0.000 1.710 69 W HA 0.341 4.991 4.660 -0.016 0.000 0.326 69 W C -1.595 174.888 176.519 -0.061 0.000 0.801 69 W CA -2.949 54.258 57.345 -0.230 0.000 2.715 69 W CB -0.311 28.882 29.460 -0.444 0.000 1.934 69 W HN -0.230 nan 8.180 nan 0.000 0.609 70 P HA -0.150 nan 4.420 nan 0.000 0.218 70 P C 1.510 178.871 177.300 0.101 0.000 1.149 70 P CA 2.152 65.291 63.100 0.065 0.000 0.817 70 P CB -0.200 31.513 31.700 0.021 0.000 0.785 71 T N -3.782 110.799 114.554 0.046 0.000 3.148 71 T HA 0.083 4.424 4.350 -0.015 0.000 0.253 71 T C 1.463 176.080 174.700 -0.139 0.000 1.134 71 T CA 0.220 62.303 62.100 -0.027 0.000 1.051 71 T CB -0.833 68.013 68.868 -0.035 0.000 0.959 71 T HN -0.102 nan 8.240 nan 0.000 0.525 72 L N -0.329 120.765 121.223 -0.216 0.000 2.558 72 L HA 0.465 4.796 4.340 -0.015 0.000 0.225 72 L C -0.093 176.453 176.870 -0.541 0.000 1.128 72 L CA 0.297 54.791 54.840 -0.577 0.000 0.868 72 L CB -0.311 41.081 42.059 -1.112 0.000 1.006 72 L HN 0.243 nan 8.230 nan 0.000 0.454 73 F N -0.294 119.535 119.950 -0.202 0.000 2.399 73 F HA 0.650 5.168 4.527 -0.015 0.000 0.334 73 F C 0.975 176.712 175.800 -0.105 0.000 1.097 73 F CA -0.401 57.516 58.000 -0.138 0.000 1.076 73 F CB 1.285 40.149 39.000 -0.227 0.000 1.162 73 F HN -0.032 nan 8.300 nan 0.000 0.495 74 G N 1.927 110.780 108.800 0.088 0.000 2.392 74 G HA2 -0.032 3.920 3.960 -0.015 0.000 0.677 74 G HA3 -0.032 3.920 3.960 -0.015 0.000 0.677 74 G C -1.586 173.325 174.900 0.018 0.000 1.334 74 G CA -1.228 43.907 45.100 0.058 0.000 0.961 74 G HN 0.495 nan 8.290 nan 0.000 0.616 75 Q N 0.442 120.253 119.800 0.018 0.000 2.269 75 Q HA 0.374 4.705 4.340 -0.015 0.000 0.300 75 Q C 1.652 177.641 176.000 -0.018 0.000 1.070 75 Q CA 2.250 58.054 55.803 0.001 0.000 0.957 75 Q CB 0.328 29.068 28.738 0.002 0.000 1.131 75 Q HN 2.488 nan 8.270 nan 0.000 0.377 76 G N 3.899 112.684 108.800 -0.026 0.000 2.184 76 G HA2 -0.245 3.706 3.960 -0.015 0.000 0.264 76 G HA3 -0.245 3.706 3.960 -0.015 0.000 0.264 76 G C 0.246 175.109 174.900 -0.061 0.000 0.975 76 G CA 0.390 45.468 45.100 -0.038 0.000 0.642 76 G HN 0.519 nan 8.290 nan 0.000 0.536 77 R N -0.315 120.138 120.500 -0.079 0.000 2.606 77 R HA 0.799 5.130 4.340 -0.015 0.000 0.249 77 R C 1.772 177.954 176.300 -0.196 0.000 1.127 77 R CA -0.012 55.995 56.100 -0.155 0.000 1.133 77 R CB -0.113 30.080 30.300 -0.178 0.000 1.243 77 R HN 0.413 nan 8.270 nan 0.000 0.558 78 A N 0.878 123.473 122.820 -0.375 0.000 1.865 78 A HA -0.117 4.194 4.320 -0.015 0.000 0.217 78 A C 0.521 177.903 177.584 -0.336 0.000 1.191 78 A CA 1.409 53.161 52.037 -0.475 0.000 0.623 78 A CB -0.483 17.976 19.000 -0.901 0.000 0.826 78 A HN 0.424 nan 8.150 nan 0.000 0.444 79 F N 1.259 120.944 119.950 -0.441 0.000 2.573 79 F HA 0.299 4.817 4.527 -0.015 0.000 0.349 79 F C 0.041 175.695 175.800 -0.242 0.000 1.213 79 F CA -1.839 55.850 58.000 -0.518 0.000 1.300 79 F CB -0.360 37.892 39.000 -1.246 0.000 1.661 79 F HN 0.087 nan 8.300 nan 0.000 0.616 80 D N 1.488 121.993 120.400 0.174 0.000 2.411 80 D HA 0.035 4.667 4.640 -0.015 0.000 0.225 80 D C 1.334 177.725 176.300 0.151 0.000 1.156 80 D CA 0.041 54.113 54.000 0.120 0.000 0.874 80 D CB 0.971 41.821 40.800 0.082 0.000 1.034 80 D HN 0.443 nan 8.370 nan 0.000 0.502 81 T N -0.366 114.276 114.554 0.147 0.000 3.155 81 T HA -0.127 4.214 4.350 -0.015 0.000 0.264 81 T C 1.559 176.324 174.700 0.109 0.000 1.160 81 T CA 0.847 63.053 62.100 0.178 0.000 1.075 81 T CB -0.101 68.904 68.868 0.228 0.000 0.921 81 T HN 0.230 nan 8.240 nan 0.000 0.533 82 S N 0.370 116.095 115.700 0.042 0.000 2.524 82 S HA 0.204 4.666 4.470 -0.015 0.000 0.216 82 S C 1.912 176.465 174.600 -0.078 0.000 0.987 82 S CA -0.550 57.647 58.200 -0.004 0.000 0.909 82 S CB -0.044 63.148 63.200 -0.013 0.000 0.781 82 S HN 0.582 nan 8.310 nan 0.000 0.521 83 R N -1.283 119.115 120.500 -0.170 0.000 2.257 83 R HA 0.368 4.699 4.340 -0.015 0.000 0.195 83 R C -0.519 175.507 176.300 -0.457 0.000 0.921 83 R CA 0.267 56.109 56.100 -0.430 0.000 1.069 83 R CB 0.365 30.194 30.300 -0.786 0.000 1.115 83 R HN 0.408 nan 8.270 nan 0.000 0.571 84 Y N -0.769 119.571 120.300 0.066 0.000 2.536 84 Y HA 0.313 4.854 4.550 -0.014 0.000 0.347 84 Y C -0.792 175.209 175.900 0.169 0.000 1.000 84 Y CA -1.520 56.632 58.100 0.087 0.000 1.051 84 Y CB 1.605 40.088 38.460 0.039 0.000 1.259 84 Y HN -0.173 nan 8.280 nan 0.000 0.468 85 F N 4.911 124.979 119.950 0.196 0.000 2.375 85 F HA 0.449 4.967 4.527 -0.014 0.000 0.362 85 F C -0.942 174.932 175.800 0.123 0.000 1.129 85 F CA -1.210 56.873 58.000 0.137 0.000 1.154 85 F CB -0.007 39.037 39.000 0.073 0.000 1.205 85 F HN 0.187 nan 8.300 nan 0.000 0.513 86 I N 8.257 128.720 120.570 -0.178 0.000 2.331 86 I HA 0.353 4.514 4.170 -0.015 0.000 0.292 86 I C -0.134 175.799 176.117 -0.306 0.000 0.998 86 I CA -0.559 60.628 61.300 -0.189 0.000 1.267 86 I CB 1.098 39.104 38.000 0.010 0.000 1.386 86 I HN 0.607 nan 8.210 nan 0.000 0.476 87 I N 6.292 126.636 120.570 -0.377 0.000 2.647 87 I HA 0.490 4.651 4.170 -0.015 0.000 0.295 87 I C -1.264 174.772 176.117 -0.136 0.000 1.078 87 I CA -0.283 60.824 61.300 -0.322 0.000 1.048 87 I CB 2.201 39.910 38.000 -0.485 0.000 1.239 87 I HN 0.708 nan 8.210 nan 0.000 0.421 88 C N 8.081 127.351 119.300 -0.050 0.000 2.431 88 C HA 0.716 5.167 4.460 -0.015 0.000 0.321 88 C C -1.165 173.774 174.990 -0.085 0.000 1.202 88 C CA -0.561 58.443 59.018 -0.024 0.000 1.398 88 C CB 0.499 28.319 27.740 0.133 0.000 2.047 88 C HN 0.682 nan 8.230 nan 0.000 0.465 89 L N 5.477 126.586 121.223 -0.191 0.000 2.329 89 L HA 0.515 4.846 4.340 -0.015 0.000 0.279 89 L C 0.524 177.249 176.870 -0.241 0.000 1.014 89 L CA -0.047 54.608 54.840 -0.307 0.000 0.814 89 L CB 0.948 42.538 42.059 -0.782 0.000 1.257 89 L HN 0.716 nan 8.230 nan 0.000 0.424 90 N N 1.353 120.045 118.700 -0.014 0.000 2.497 90 N HA 0.108 4.839 4.740 -0.015 0.000 0.268 90 N C -0.921 174.779 175.510 0.316 0.000 1.171 90 N CA -0.344 52.815 53.050 0.182 0.000 0.948 90 N CB 0.491 39.072 38.487 0.157 0.000 1.069 90 N HN 0.447 nan 8.380 nan 0.000 0.460 91 Y N 2.150 122.716 120.300 0.444 0.000 2.379 91 Y HA 0.076 4.617 4.550 -0.015 0.000 0.337 91 Y C 0.857 176.862 175.900 0.175 0.000 1.238 91 Y CA -0.868 57.370 58.100 0.230 0.000 1.405 91 Y CB 0.694 39.171 38.460 0.029 0.000 1.310 91 Y HN 0.270 nan 8.280 nan 0.000 0.569 92 L N 1.855 123.249 121.223 0.286 0.000 2.485 92 L HA 0.136 4.467 4.340 -0.015 0.000 0.275 92 L C 1.214 178.186 176.870 0.170 0.000 1.207 92 L CA 1.001 55.962 54.840 0.202 0.000 0.855 92 L CB 0.032 42.243 42.059 0.255 0.000 1.114 92 L HN 1.096 nan 8.230 nan 0.000 0.485 93 G N 1.511 110.267 108.800 -0.073 0.000 2.213 93 G HA2 -0.272 3.679 3.960 -0.015 0.000 0.236 93 G HA3 -0.272 3.679 3.960 -0.015 0.000 0.236 93 G C 0.342 175.181 174.900 -0.101 0.000 0.991 93 G CA 0.177 45.217 45.100 -0.099 0.000 0.629 93 G HN 0.669 nan 8.290 nan 0.000 0.517 94 S N 1.406 117.092 115.700 -0.023 0.000 2.601 94 S HA 0.606 5.067 4.470 -0.015 0.000 0.271 94 S C -0.693 173.744 174.600 -0.271 0.000 1.305 94 S CA -0.577 57.615 58.200 -0.014 0.000 1.022 94 S CB 1.586 64.931 63.200 0.240 0.000 0.940 94 S HN 0.116 nan 8.310 nan 0.000 0.525 95 P HA 0.146 nan 4.420 nan 0.000 0.249 95 P C -0.059 176.938 177.300 -0.505 0.000 1.229 95 P CA 0.373 63.029 63.100 -0.739 0.000 0.788 95 P CB -0.127 30.724 31.700 -1.414 0.000 1.072 96 F N 0.046 119.982 119.950 -0.024 0.000 2.730 96 F HA 0.474 4.991 4.527 -0.015 0.000 0.295 96 F C 1.798 177.618 175.800 0.034 0.000 1.143 96 F CA 0.234 58.254 58.000 0.034 0.000 1.367 96 F CB -0.011 39.015 39.000 0.042 0.000 0.970 96 F HN 0.085 nan 8.300 nan 0.000 0.514 97 G N -1.125 107.753 108.800 0.130 0.000 2.905 97 G HA2 -0.199 3.752 3.960 -0.015 0.000 0.196 97 G HA3 -0.199 3.752 3.960 -0.015 0.000 0.196 97 G C 0.527 175.471 174.900 0.072 0.000 1.044 97 G CA -0.214 44.943 45.100 0.094 0.000 0.778 97 G HN 0.166 nan 8.290 nan 0.000 0.474 98 S N 0.998 116.748 115.700 0.085 0.000 2.624 98 S HA 0.633 5.094 4.470 -0.015 0.000 0.263 98 S C 0.895 175.498 174.600 0.005 0.000 1.287 98 S CA 0.256 58.507 58.200 0.085 0.000 0.990 98 S CB 1.218 64.506 63.200 0.146 0.000 0.950 98 S HN 1.570 nan 8.310 nan 0.000 0.561 99 A N 0.812 123.643 122.820 0.018 0.000 2.546 99 A HA 0.535 4.846 4.320 -0.015 0.000 0.243 99 A C 0.791 178.055 177.584 -0.534 0.000 1.063 99 A CA 0.553 52.551 52.037 -0.064 0.000 0.757 99 A CB -0.785 18.305 19.000 0.150 0.000 0.991 99 A HN 1.060 nan 8.150 nan 0.000 0.503 100 G N 1.524 109.796 108.800 -0.881 0.000 2.490 100 G HA2 0.490 4.441 3.960 -0.015 0.000 0.308 100 G HA3 0.490 4.441 3.960 -0.015 0.000 0.308 100 G C -2.572 171.789 174.900 -0.900 0.000 1.286 100 G CA -0.068 44.009 45.100 -1.705 0.000 0.825 100 G HN 0.218 nan 8.290 nan 0.000 0.479 101 P HA -0.037 nan 4.420 nan 0.000 0.217 101 P C 1.627 178.908 177.300 -0.031 0.000 1.148 101 P CA 1.486 64.526 63.100 -0.100 0.000 0.834 101 P CB 0.140 31.812 31.700 -0.046 0.000 0.783 102 C N -1.394 117.843 119.300 -0.105 0.000 2.626 102 C HA 0.163 4.614 4.460 -0.015 0.000 0.266 102 C C 1.413 176.408 174.990 0.009 0.000 1.317 102 C CA 0.151 59.149 59.018 -0.033 0.000 1.716 102 C CB -1.603 26.108 27.740 -0.047 0.000 1.819 102 C HN 0.270 nan 8.230 nan 0.000 0.578 103 S N 0.756 116.480 115.700 0.039 0.000 2.608 103 S HA 0.549 5.010 4.470 -0.015 0.000 0.291 103 S C -3.109 171.553 174.600 0.104 0.000 1.146 103 S CA -1.311 56.936 58.200 0.078 0.000 1.043 103 S CB 0.991 64.239 63.200 0.080 0.000 1.037 103 S HN -0.009 nan 8.310 nan 0.000 0.520 104 P HA 0.144 nan 4.420 nan 0.000 0.264 104 P C -0.899 176.256 177.300 -0.240 0.000 1.193 104 P CA 0.160 63.220 63.100 -0.067 0.000 0.763 104 P CB 0.195 31.874 31.700 -0.036 0.000 0.810 105 D N 5.151 125.291 120.400 -0.434 0.000 2.339 105 D HA 0.080 4.711 4.640 -0.015 0.000 0.241 105 D C -1.197 174.892 176.300 -0.352 0.000 1.183 105 D CA -2.262 51.265 54.000 -0.790 0.000 0.859 105 D CB 0.623 41.026 40.800 -0.662 0.000 1.067 105 D HN 0.195 nan 8.370 nan 0.000 0.484 106 P HA -0.078 nan 4.420 nan 0.000 0.222 106 P C 0.164 177.421 177.300 -0.072 0.000 1.147 106 P CA 0.636 63.682 63.100 -0.090 0.000 0.790 106 P CB 0.479 32.173 31.700 -0.010 0.000 0.780 107 D N -0.551 119.794 120.400 -0.091 0.000 2.325 107 D HA 0.273 4.904 4.640 -0.015 0.000 0.234 107 D C 0.879 177.143 176.300 -0.059 0.000 1.122 107 D CA 0.131 54.100 54.000 -0.052 0.000 0.850 107 D CB 0.134 40.919 40.800 -0.025 0.000 0.921 107 D HN 0.174 nan 8.370 nan 0.000 0.513 114 Y N 0.806 121.124 120.300 0.031 0.000 2.256 114 Y HA 0.078 4.620 4.550 -0.014 0.000 0.288 114 Y C 2.191 178.121 175.900 0.050 0.000 1.155 114 Y CA 2.543 60.694 58.100 0.084 0.000 1.203 114 Y CB -0.685 37.903 38.460 0.213 0.000 0.980 114 Y HN 0.844 nan 8.280 nan 0.000 0.530 115 G N 0.388 109.288 108.800 0.167 0.000 2.651 115 G HA2 -0.438 3.514 3.960 -0.015 0.000 0.315 115 G HA3 -0.438 3.514 3.960 -0.015 0.000 0.315 115 G C 1.285 176.243 174.900 0.097 0.000 1.258 115 G CA 0.834 45.960 45.100 0.043 0.000 1.002 115 G HN 0.730 nan 8.290 nan 0.000 0.551 116 A N -0.745 122.105 122.820 0.050 0.000 2.235 116 A HA 0.314 4.625 4.320 -0.015 0.000 0.208 116 A C 1.912 179.574 177.584 0.130 0.000 1.172 116 A CA 2.082 54.175 52.037 0.094 0.000 0.786 116 A CB -0.148 18.869 19.000 0.027 0.000 0.804 116 A HN 0.379 nan 8.150 nan 0.000 0.479 117 K N -0.897 119.598 120.400 0.159 0.000 2.397 117 K HA 0.212 4.523 4.320 -0.015 0.000 0.202 117 K C -0.325 176.401 176.600 0.210 0.000 1.022 117 K CA -0.497 55.886 56.287 0.159 0.000 1.141 117 K CB -0.488 32.098 32.500 0.144 0.000 0.857 117 K HN 0.504 nan 8.250 nan 0.000 0.514 118 F N 3.595 123.582 119.950 0.062 0.000 2.578 118 F HA 0.083 4.601 4.527 -0.015 0.000 0.381 118 F C -1.685 174.067 175.800 -0.079 0.000 1.069 118 F CA -1.733 56.196 58.000 -0.119 0.000 1.231 118 F CB 0.449 39.327 39.000 -0.203 0.000 1.086 118 F HN -0.037 nan 8.300 nan 0.000 0.564 119 P HA 0.026 nan 4.420 nan 0.000 0.268 119 P C -0.867 176.154 177.300 -0.465 0.000 1.208 119 P CA -0.175 62.616 63.100 -0.514 0.000 0.777 119 P CB 0.436 31.827 31.700 -0.515 0.000 0.875 120 R N 1.349 121.724 120.500 -0.209 0.000 2.522 120 R HA 0.201 4.532 4.340 -0.015 0.000 0.284 120 R C 0.445 176.663 176.300 -0.137 0.000 1.032 120 R CA 0.498 56.528 56.100 -0.117 0.000 1.049 120 R CB -0.536 29.727 30.300 -0.061 0.000 0.956 120 R HN 0.574 nan 8.270 nan 0.000 0.422 121 T N -1.545 112.963 114.554 -0.077 0.000 2.887 121 T HA 0.481 4.822 4.350 -0.015 0.000 0.288 121 T C 0.369 175.040 174.700 -0.048 0.000 1.021 121 T CA -0.875 61.198 62.100 -0.045 0.000 1.000 121 T CB 2.051 70.936 68.868 0.029 0.000 1.034 121 T HN 0.558 nan 8.240 nan 0.000 0.467 122 T N -0.190 114.329 114.554 -0.057 0.000 2.923 122 T HA 0.480 4.821 4.350 -0.015 0.000 0.281 122 T C 1.550 176.155 174.700 -0.157 0.000 0.995 122 T CA -1.164 60.877 62.100 -0.098 0.000 0.985 122 T CB 0.507 69.321 68.868 -0.090 0.000 1.114 122 T HN 0.423 nan 8.240 nan 0.000 0.548 123 I N 0.534 120.948 120.570 -0.259 0.000 2.208 123 I HA -0.130 4.031 4.170 -0.015 0.000 0.245 123 I C 2.764 178.664 176.117 -0.362 0.000 1.097 123 I CA 1.485 62.472 61.300 -0.520 0.000 1.363 123 I CB -1.180 36.450 38.000 -0.617 0.000 1.051 123 I HN 0.725 nan 8.210 nan 0.000 0.413 124 R N 0.641 121.001 120.500 -0.233 0.000 2.081 124 R HA -0.165 4.166 4.340 -0.015 0.000 0.235 124 R C 1.912 178.151 176.300 -0.102 0.000 1.131 124 R CA 1.408 57.394 56.100 -0.189 0.000 0.960 124 R CB -0.322 29.879 30.300 -0.165 0.000 0.856 124 R HN 0.399 nan 8.270 nan 0.000 0.436 125 D N 0.854 121.234 120.400 -0.034 0.000 2.116 125 D HA -0.178 4.453 4.640 -0.015 0.000 0.193 125 D C 1.469 177.764 176.300 -0.010 0.000 0.998 125 D CA 1.301 55.366 54.000 0.109 0.000 0.836 125 D CB -0.332 40.550 40.800 0.137 0.000 0.951 125 D HN 0.177 nan 8.370 nan 0.000 0.449 126 D N 0.219 120.556 120.400 -0.105 0.000 2.092 126 D HA -0.108 4.523 4.640 -0.015 0.000 0.193 126 D C 2.357 178.427 176.300 -0.383 0.000 0.994 126 D CA 0.556 54.403 54.000 -0.255 0.000 0.828 126 D CB -0.316 40.507 40.800 0.037 0.000 0.963 126 D HN 0.063 nan 8.370 nan 0.000 0.450 127 V N 0.994 120.770 119.914 -0.231 0.000 2.343 127 V HA -0.240 3.871 4.120 -0.015 0.000 0.247 127 V C 2.538 178.469 176.094 -0.271 0.000 1.051 127 V CA 1.602 63.636 62.300 -0.442 0.000 1.036 127 V CB -0.353 31.064 31.823 -0.676 0.000 0.654 127 V HN 0.109 nan 8.190 nan 0.000 0.451 128 R N -0.656 119.799 120.500 -0.075 0.000 2.066 128 R HA -0.045 4.286 4.340 -0.015 0.000 0.232 128 R C 2.320 178.695 176.300 0.124 0.000 1.131 128 R CA 1.692 57.885 56.100 0.155 0.000 0.955 128 R CB -0.317 30.159 30.300 0.293 0.000 0.851 128 R HN 0.440 nan 8.270 nan 0.000 0.432 129 I N 0.047 120.512 120.570 -0.175 0.000 2.439 129 I HA -0.244 3.917 4.170 -0.015 0.000 0.251 129 I C 1.551 177.647 176.117 -0.035 0.000 1.139 129 I CA 1.320 62.356 61.300 -0.440 0.000 1.438 129 I CB 0.000 37.349 38.000 -1.085 0.000 1.085 129 I HN 0.333 nan 8.210 nan 0.000 0.427 130 H N -0.403 118.690 119.070 0.038 0.000 2.353 130 H HA -0.226 4.321 4.556 -0.015 0.000 0.300 130 H C 2.249 177.752 175.328 0.291 0.000 1.090 130 H CA 1.207 57.378 56.048 0.205 0.000 1.327 130 H CB 0.000 30.022 29.762 0.432 0.000 1.383 130 H HN 0.172 nan 8.280 nan 0.000 0.508 131 R N 1.610 122.344 120.500 0.389 0.000 2.096 131 R HA -0.131 4.200 4.340 -0.015 0.000 0.235 131 R C 2.071 178.473 176.300 0.169 0.000 1.127 131 R CA 1.423 57.727 56.100 0.340 0.000 0.968 131 R CB -0.244 30.120 30.300 0.107 0.000 0.861 131 R HN 0.408 nan 8.270 nan 0.000 0.440 132 Q N -0.271 119.608 119.800 0.132 0.000 2.061 132 Q HA -0.160 4.171 4.340 -0.015 0.000 0.204 132 Q C 2.099 178.147 176.000 0.080 0.000 0.984 132 Q CA 2.138 57.999 55.803 0.098 0.000 0.846 132 Q CB -0.193 28.611 28.738 0.111 0.000 0.902 132 Q HN 0.258 nan 8.270 nan 0.000 0.421 133 V N 1.472 121.434 119.914 0.080 0.000 2.287 133 V HA -0.284 3.827 4.120 -0.015 0.000 0.248 133 V C 2.303 178.392 176.094 -0.008 0.000 1.053 133 V CA 1.642 63.951 62.300 0.015 0.000 1.027 133 V CB -0.656 31.146 31.823 -0.036 0.000 0.646 133 V HN 0.368 nan 8.190 nan 0.000 0.447 134 L N -0.273 120.990 121.223 0.067 0.000 2.079 134 L HA -0.199 4.132 4.340 -0.015 0.000 0.210 134 L C 2.356 179.275 176.870 0.081 0.000 1.081 134 L CA 1.601 56.495 54.840 0.089 0.000 0.752 134 L CB -0.774 41.411 42.059 0.210 0.000 0.896 134 L HN 0.363 nan 8.230 nan 0.000 0.433 135 D N -0.059 120.385 120.400 0.074 0.000 2.144 135 D HA -0.123 4.508 4.640 -0.015 0.000 0.200 135 D C 2.347 178.663 176.300 0.027 0.000 0.978 135 D CA 0.945 54.969 54.000 0.040 0.000 0.833 135 D CB -0.015 40.792 40.800 0.012 0.000 0.961 135 D HN 0.179 nan 8.370 nan 0.000 0.470 136 R N -0.083 120.433 120.500 0.027 0.000 2.120 136 R HA 0.018 4.349 4.340 -0.015 0.000 0.234 136 R C 2.213 178.519 176.300 0.011 0.000 1.123 136 R CA 0.561 56.674 56.100 0.022 0.000 0.975 136 R CB -0.116 30.202 30.300 0.030 0.000 0.866 136 R HN 0.224 nan 8.270 nan 0.000 0.446 137 L N -0.842 120.379 121.223 -0.003 0.000 2.478 137 L HA 0.121 4.452 4.340 -0.015 0.000 0.223 137 L C 1.088 177.940 176.870 -0.030 0.000 1.140 137 L CA 0.562 55.392 54.840 -0.017 0.000 0.842 137 L CB 0.042 42.085 42.059 -0.027 0.000 0.953 137 L HN 0.454 nan 8.230 nan 0.000 0.452 138 G N 0.415 109.212 108.800 -0.005 0.000 2.142 138 G HA2 -0.224 3.727 3.960 -0.015 0.000 0.225 138 G HA3 -0.224 3.727 3.960 -0.015 0.000 0.225 138 G C 0.085 174.985 174.900 0.000 0.000 1.015 138 G CA -0.113 44.984 45.100 -0.006 0.000 0.716 138 G HN 0.066 nan 8.290 nan 0.000 0.508 139 V N 0.461 120.399 119.914 0.039 0.000 2.521 139 V HA 0.246 4.357 4.120 -0.015 0.000 0.286 139 V C 1.767 177.935 176.094 0.123 0.000 1.034 139 V CA 0.898 63.239 62.300 0.069 0.000 1.045 139 V CB 1.340 33.230 31.823 0.111 0.000 0.974 139 V HN 0.507 nan 8.190 nan 0.000 0.480 140 R N 2.747 123.299 120.500 0.086 0.000 2.105 140 R HA 0.165 4.497 4.340 -0.015 0.000 0.214 140 R C 0.723 177.116 176.300 0.155 0.000 1.091 140 R CA 0.580 56.748 56.100 0.114 0.000 1.007 140 R CB 0.419 30.755 30.300 0.060 0.000 0.912 140 R HN 0.818 nan 8.270 nan 0.000 0.450 141 Q N -0.094 119.729 119.800 0.038 0.000 2.391 141 Q HA 0.329 4.660 4.340 -0.015 0.000 0.279 141 Q C -1.806 174.086 176.000 -0.180 0.000 1.028 141 Q CA -0.595 55.168 55.803 -0.067 0.000 0.836 141 Q CB 2.078 30.818 28.738 0.004 0.000 1.414 141 Q HN 0.109 nan 8.270 nan 0.000 0.397 142 I N 3.011 123.376 120.570 -0.341 0.000 2.312 142 I HA 0.317 4.478 4.170 -0.015 0.000 0.290 142 I C 0.900 176.916 176.117 -0.168 0.000 1.008 142 I CA -0.163 60.964 61.300 -0.288 0.000 1.226 142 I CB 1.674 39.402 38.000 -0.452 0.000 1.371 142 I HN 0.913 nan 8.210 nan 0.000 0.468 143 A N 5.416 128.169 122.820 -0.112 0.000 1.902 143 A HA 0.325 4.636 4.320 -0.015 0.000 0.217 143 A C 1.067 178.571 177.584 -0.133 0.000 1.181 143 A CA 1.593 53.578 52.037 -0.085 0.000 0.623 143 A CB -0.060 18.927 19.000 -0.020 0.000 0.818 143 A HN 0.794 nan 8.150 nan 0.000 0.443 144 A N -2.104 120.611 122.820 -0.175 0.000 2.604 144 A HA 0.544 4.855 4.320 -0.015 0.000 0.295 144 A C -0.945 176.546 177.584 -0.155 0.000 1.067 144 A CA 0.224 52.186 52.037 -0.125 0.000 0.683 144 A CB 0.747 19.676 19.000 -0.118 0.000 1.281 144 A HN 1.366 nan 8.150 nan 0.000 0.407 145 V N 1.609 121.471 119.914 -0.087 0.000 2.459 145 V HA 0.831 4.942 4.120 -0.015 0.000 0.295 145 V C -1.218 174.891 176.094 0.025 0.000 1.029 145 V CA -0.387 61.848 62.300 -0.109 0.000 0.874 145 V CB 1.451 33.118 31.823 -0.261 0.000 0.985 145 V HN 1.031 nan 8.190 nan 0.000 0.438 146 V N 5.936 125.879 119.914 0.047 0.000 2.577 146 V HA 0.987 5.098 4.120 -0.015 0.000 0.303 146 V C 0.429 176.660 176.094 0.227 0.000 1.042 146 V CA 0.300 62.700 62.300 0.167 0.000 0.872 146 V CB 1.311 33.296 31.823 0.271 0.000 0.998 146 V HN 1.327 nan 8.190 nan 0.000 0.423 147 G N 2.609 111.547 108.800 0.229 0.000 2.703 147 G HA2 0.787 4.739 3.960 -0.015 0.000 0.294 147 G HA3 0.787 4.739 3.960 -0.015 0.000 0.294 147 G C -1.427 173.512 174.900 0.065 0.000 1.451 147 G CA -0.033 45.186 45.100 0.199 0.000 0.869 147 G HN 1.091 nan 8.290 nan 0.000 0.516 148 A N 0.549 123.278 122.820 -0.151 0.000 2.365 148 A HA 0.967 5.278 4.320 -0.015 0.000 0.318 148 A C 0.735 177.987 177.584 -0.553 0.000 1.091 148 A CA 0.670 52.381 52.037 -0.543 0.000 0.763 148 A CB 1.335 19.510 19.000 -1.376 0.000 1.248 148 A HN 2.510 nan 8.150 nan 0.000 0.442 149 S N 0.340 115.770 115.700 -0.450 0.000 4.118 149 S HA -0.339 4.122 4.470 -0.015 0.000 0.624 149 S C 1.660 176.184 174.600 -0.126 0.000 1.929 149 S CA 2.013 60.074 58.200 -0.230 0.000 4.219 149 S CB -1.721 61.465 63.200 -0.023 0.000 0.206 149 S HN 1.781 nan 8.310 nan 0.000 0.525 150 M N 1.320 120.953 119.600 0.054 0.000 2.108 150 M HA -0.099 4.372 4.480 -0.015 0.000 0.257 150 M C 1.922 178.239 176.300 0.029 0.000 1.071 150 M CA 2.833 58.163 55.300 0.050 0.000 1.093 150 M CB -1.033 31.526 32.600 -0.068 0.000 1.345 150 M HN 0.689 nan 8.290 nan 0.000 0.403 151 G N -1.176 107.645 108.800 0.036 0.000 2.470 151 G HA2 -0.119 3.832 3.960 -0.015 0.000 0.220 151 G HA3 -0.119 3.832 3.960 -0.015 0.000 0.220 151 G C 1.337 176.318 174.900 0.134 0.000 1.121 151 G CA 0.741 45.920 45.100 0.132 0.000 0.766 151 G HN 0.648 nan 8.290 nan 0.000 0.553 152 G N 0.519 109.332 108.800 0.023 0.000 2.448 152 G HA2 -0.071 3.880 3.960 -0.015 0.000 0.218 152 G HA3 -0.071 3.880 3.960 -0.015 0.000 0.218 152 G C 1.795 176.724 174.900 0.049 0.000 1.135 152 G CA 0.712 45.836 45.100 0.040 0.000 0.784 152 G HN 0.442 nan 8.290 nan 0.000 0.543 153 M N -0.263 119.299 119.600 -0.062 0.000 2.098 153 M HA 0.033 4.504 4.480 -0.015 0.000 0.262 153 M C 2.361 178.560 176.300 -0.167 0.000 1.072 153 M CA 1.275 56.376 55.300 -0.331 0.000 1.133 153 M CB -0.516 31.554 32.600 -0.883 0.000 1.344 153 M HN 0.207 nan 8.290 nan 0.000 0.414 154 H N 0.092 119.102 119.070 -0.099 0.000 2.321 154 H HA -0.143 4.404 4.556 -0.015 0.000 0.295 154 H C 2.202 177.735 175.328 0.341 0.000 1.102 154 H CA 2.228 58.336 56.048 0.100 0.000 1.266 154 H CB -0.997 28.896 29.762 0.220 0.000 1.363 154 H HN 0.330 nan 8.280 nan 0.000 0.492 155 T N 0.894 115.717 114.554 0.447 0.000 2.635 155 T HA -0.192 4.149 4.350 -0.015 0.000 0.267 155 T C 2.211 177.117 174.700 0.344 0.000 1.040 155 T CA 1.550 63.888 62.100 0.397 0.000 1.156 155 T CB -0.474 68.538 68.868 0.240 0.000 0.863 155 T HN 0.187 nan 8.240 nan 0.000 0.430 156 L N 0.682 122.063 121.223 0.264 0.000 2.042 156 L HA -0.126 4.205 4.340 -0.015 0.000 0.210 156 L C 2.951 180.042 176.870 0.368 0.000 1.076 156 L CA 1.276 56.281 54.840 0.276 0.000 0.749 156 L CB -0.522 41.707 42.059 0.282 0.000 0.893 156 L HN 0.199 nan 8.230 nan 0.000 0.432 157 E N -0.698 119.672 120.200 0.282 0.000 2.106 157 E HA -0.219 4.122 4.350 -0.015 0.000 0.192 157 E C 2.008 178.682 176.600 0.124 0.000 0.984 157 E CA 1.194 57.701 56.400 0.178 0.000 0.806 157 E CB -0.267 29.388 29.700 -0.074 0.000 0.750 157 E HN 0.535 nan 8.360 nan 0.000 0.458 158 W N 1.434 122.826 121.300 0.153 0.000 2.325 158 W HA -0.211 4.439 4.660 -0.016 0.000 0.299 158 W C 2.530 179.151 176.519 0.171 0.000 1.215 158 W CA 1.513 58.975 57.345 0.195 0.000 1.244 158 W CB -0.351 29.262 29.460 0.255 0.000 1.140 158 W HN 0.086 nan 8.180 nan 0.000 0.523 159 A N -0.804 122.209 122.820 0.322 0.000 1.978 159 A HA -0.201 4.110 4.320 -0.015 0.000 0.220 159 A C 1.541 179.099 177.584 -0.044 0.000 1.170 159 A CA 1.293 53.387 52.037 0.095 0.000 0.636 159 A CB -1.196 17.745 19.000 -0.098 0.000 0.810 159 A HN 0.330 nan 8.150 nan 0.000 0.448 160 F N -1.632 118.330 119.950 0.019 0.000 2.802 160 F HA 0.106 4.624 4.527 -0.016 0.000 0.300 160 F C 1.465 177.245 175.800 -0.032 0.000 1.168 160 F CA 0.230 58.205 58.000 -0.042 0.000 1.433 160 F CB -0.456 38.466 39.000 -0.129 0.000 1.115 160 F HN 0.244 nan 8.300 nan 0.000 0.582 161 F N 0.466 120.587 119.950 0.285 0.000 2.451 161 F HA 0.135 4.654 4.527 -0.014 0.000 0.299 161 F C 1.577 177.508 175.800 0.217 0.000 1.101 161 F CA 0.598 58.756 58.000 0.263 0.000 1.436 161 F CB -0.483 38.775 39.000 0.429 0.000 1.074 161 F HN 0.023 nan 8.300 nan 0.000 0.553 162 G N 0.003 108.994 108.800 0.318 0.000 2.619 162 G HA2 -0.138 3.814 3.960 -0.015 0.000 0.686 162 G HA3 -0.138 3.814 3.960 -0.015 0.000 0.686 162 G C -2.399 172.617 174.900 0.193 0.000 1.256 162 G CA -0.624 44.595 45.100 0.198 0.000 0.826 162 G HN -0.115 nan 8.290 nan 0.000 0.619 163 P HA 0.063 nan 4.420 nan 0.000 0.237 163 P C 1.021 178.383 177.300 0.104 0.000 1.178 163 P CA 1.133 64.290 63.100 0.094 0.000 0.766 163 P CB 0.439 32.175 31.700 0.059 0.000 0.876 164 E N -1.161 119.123 120.200 0.140 0.000 2.190 164 E HA -0.109 4.232 4.350 -0.015 0.000 0.191 164 E C 1.644 178.362 176.600 0.197 0.000 0.978 164 E CA 0.684 57.167 56.400 0.138 0.000 0.839 164 E CB -0.568 29.209 29.700 0.128 0.000 0.787 164 E HN 0.126 nan 8.360 nan 0.000 0.473 165 Y N -0.653 119.709 120.300 0.103 0.000 2.396 165 Y HA 0.306 4.847 4.550 -0.015 0.000 0.292 165 Y C -0.047 175.928 175.900 0.124 0.000 1.128 165 Y CA 0.364 58.527 58.100 0.105 0.000 1.194 165 Y CB 0.722 39.250 38.460 0.113 0.000 1.124 165 Y HN -0.220 nan 8.280 nan 0.000 0.543 166 V N 3.313 123.301 119.914 0.122 0.000 2.334 166 V HA 0.296 4.407 4.120 -0.015 0.000 0.281 166 V C 0.539 176.660 176.094 0.045 0.000 1.016 166 V CA -0.507 61.814 62.300 0.035 0.000 0.832 166 V CB 1.414 33.361 31.823 0.205 0.000 0.999 166 V HN 0.244 nan 8.190 nan 0.000 0.439 167 R N 2.532 123.027 120.500 -0.009 0.000 2.127 167 R HA 0.211 4.542 4.340 -0.015 0.000 0.217 167 R C 0.203 176.511 176.300 0.013 0.000 1.074 167 R CA 0.671 56.771 56.100 0.000 0.000 0.991 167 R CB 0.356 30.639 30.300 -0.028 0.000 0.895 167 R HN 0.500 nan 8.270 nan 0.000 0.450 168 K N 0.483 120.897 120.400 0.024 0.000 2.551 168 K HA 0.407 4.718 4.320 -0.015 0.000 0.269 168 K C -1.196 175.492 176.600 0.147 0.000 0.949 168 K CA -0.614 55.732 56.287 0.099 0.000 0.849 168 K CB 2.752 35.256 32.500 0.007 0.000 1.411 168 K HN -0.056 nan 8.250 nan 0.000 0.432 169 I N -1.931 118.773 120.570 0.224 0.000 2.730 169 I HA 0.611 4.772 4.170 -0.015 0.000 0.298 169 I C -0.782 175.421 176.117 0.143 0.000 1.089 169 I CA -1.115 60.284 61.300 0.166 0.000 1.041 169 I CB 2.184 40.260 38.000 0.127 0.000 1.235 169 I HN 0.171 nan 8.210 nan 0.000 0.423 170 V N 4.560 124.537 119.914 0.105 0.000 2.315 170 V HA 0.378 4.489 4.120 -0.015 0.000 0.265 170 V C -2.400 173.737 176.094 0.072 0.000 1.019 170 V CA -1.212 61.108 62.300 0.032 0.000 0.824 170 V CB 0.727 32.579 31.823 0.049 0.000 1.072 170 V HN 0.644 nan 8.190 nan 0.000 0.448 171 P HA 0.427 nan 4.420 nan 0.000 0.276 171 P C -0.629 176.740 177.300 0.115 0.000 1.243 171 P CA 0.115 63.276 63.100 0.101 0.000 0.768 171 P CB 1.378 33.145 31.700 0.111 0.000 0.856 172 I N 1.834 122.464 120.570 0.100 0.000 2.466 172 I HA 0.460 4.621 4.170 -0.015 0.000 0.289 172 I C 0.231 176.405 176.117 0.095 0.000 1.026 172 I CA -1.142 60.223 61.300 0.109 0.000 1.078 172 I CB 1.875 39.915 38.000 0.067 0.000 1.249 172 I HN 0.422 nan 8.210 nan 0.000 0.429 173 A N 3.356 126.348 122.820 0.288 0.000 2.416 173 A HA -0.139 4.172 4.320 -0.015 0.000 0.293 173 A C 0.149 177.848 177.584 0.191 0.000 1.452 173 A CA 1.419 53.706 52.037 0.418 0.000 0.738 173 A CB -1.627 17.591 19.000 0.362 0.000 1.123 173 A HN 0.858 nan 8.150 nan 0.000 0.389 174 T N -1.038 113.668 114.554 0.252 0.000 2.681 174 T HA 0.840 5.181 4.350 -0.015 0.000 0.296 174 T C -0.122 174.520 174.700 -0.097 0.000 1.157 174 T CA 0.546 62.484 62.100 -0.271 0.000 1.025 174 T CB 1.462 70.272 68.868 -0.097 0.000 1.441 174 T HN 2.008 nan 8.240 nan 0.000 0.504 175 S N -0.771 114.954 115.700 0.041 0.000 2.667 175 S HA 0.474 4.935 4.470 -0.015 0.000 0.292 175 S C 0.760 175.511 174.600 0.252 0.000 1.126 175 S CA -0.626 57.688 58.200 0.190 0.000 0.881 175 S CB 1.010 64.437 63.200 0.378 0.000 1.132 175 S HN 0.800 nan 8.310 nan 0.000 0.492 176 C N 0.671 120.042 119.300 0.118 0.000 2.533 176 C HA 0.384 4.835 4.460 -0.015 0.000 0.272 176 C C 1.212 176.010 174.990 -0.321 0.000 1.371 176 C CA 0.100 59.123 59.018 0.008 0.000 1.758 176 C CB -1.324 26.410 27.740 -0.010 0.000 1.972 176 C HN 0.919 nan 8.230 nan 0.000 0.522 177 R N -0.579 119.807 120.500 -0.190 0.000 2.733 177 R HA 0.478 4.809 4.340 -0.015 0.000 0.272 177 R C -1.241 175.083 176.300 0.040 0.000 1.029 177 R CA -0.636 55.309 56.100 -0.258 0.000 0.888 177 R CB 0.376 30.567 30.300 -0.181 0.000 1.251 177 R HN -0.076 nan 8.270 nan 0.000 0.464 178 Q N 1.573 121.420 119.800 0.079 0.000 2.330 178 Q HA 0.197 4.528 4.340 -0.015 0.000 0.279 178 Q C -0.828 175.231 176.000 0.099 0.000 1.024 178 Q CA 0.441 56.327 55.803 0.139 0.000 0.900 178 Q CB 0.886 29.703 28.738 0.132 0.000 1.221 178 Q HN 0.666 nan 8.270 nan 0.000 0.396 179 S N 1.687 117.459 115.700 0.120 0.000 2.638 179 S HA 0.636 5.097 4.470 -0.015 0.000 0.298 179 S C 1.033 175.708 174.600 0.126 0.000 1.111 179 S CA -0.489 57.780 58.200 0.115 0.000 1.027 179 S CB 1.572 64.855 63.200 0.138 0.000 1.064 179 S HN 0.768 nan 8.310 nan 0.000 0.525 180 G N 0.541 109.412 108.800 0.119 0.000 2.432 180 G HA2 -0.174 3.777 3.960 -0.015 0.000 0.219 180 G HA3 -0.174 3.777 3.960 -0.015 0.000 0.219 180 G C 1.092 176.088 174.900 0.160 0.000 1.135 180 G CA 0.405 45.571 45.100 0.110 0.000 0.767 180 G HN 0.846 nan 8.290 nan 0.000 0.550 181 W N 0.529 121.824 121.300 -0.008 0.000 2.354 181 W HA -0.195 4.463 4.660 -0.003 0.000 0.315 181 W C 2.284 178.852 176.519 0.082 0.000 1.206 181 W CA 1.470 58.822 57.345 0.013 0.000 1.290 181 W CB -0.491 28.995 29.460 0.042 0.000 1.152 181 W HN 0.264 nan 8.180 nan 0.000 0.489 182 C N 0.679 120.064 119.300 0.141 0.000 2.440 182 C HA -0.060 4.391 4.460 -0.015 0.000 0.278 182 C C 3.127 178.209 174.990 0.154 0.000 1.295 182 C CA 1.396 60.452 59.018 0.063 0.000 1.738 182 C CB -1.593 26.151 27.740 0.005 0.000 1.987 182 C HN 0.486 nan 8.230 nan 0.000 0.492 183 A N 0.891 123.780 122.820 0.114 0.000 1.908 183 A HA -0.012 4.299 4.320 -0.015 0.000 0.218 183 A C 2.376 179.985 177.584 0.042 0.000 1.181 183 A CA 2.252 54.357 52.037 0.114 0.000 0.627 183 A CB -0.924 18.128 19.000 0.086 0.000 0.818 183 A HN 0.574 nan 8.150 nan 0.000 0.445 184 A N -1.434 121.335 122.820 -0.085 0.000 1.877 184 A HA -0.148 4.163 4.320 -0.015 0.000 0.216 184 A C 2.020 179.385 177.584 -0.364 0.000 1.186 184 A CA 1.350 53.235 52.037 -0.254 0.000 0.620 184 A CB -0.986 17.779 19.000 -0.391 0.000 0.822 184 A HN 0.744 nan 8.150 nan 0.000 0.443 185 W N -1.224 119.834 121.300 -0.403 0.000 2.335 185 W HA -0.159 4.488 4.660 -0.022 0.000 0.311 185 W C 2.061 178.279 176.519 -0.503 0.000 1.213 185 W CA 1.048 58.052 57.345 -0.568 0.000 1.274 185 W CB -0.483 28.458 29.460 -0.865 0.000 1.148 185 W HN 0.371 nan 8.180 nan 0.000 0.498 186 F N -0.308 119.662 119.950 0.033 0.000 2.234 186 F HA -0.135 4.383 4.527 -0.014 0.000 0.296 186 F C 2.363 178.173 175.800 0.016 0.000 1.089 186 F CA 1.444 59.465 58.000 0.033 0.000 1.343 186 F CB -0.703 38.321 39.000 0.039 0.000 1.040 186 F HN -0.216 nan 8.300 nan 0.000 0.498 187 E N 0.503 120.779 120.200 0.126 0.000 2.051 187 E HA -0.163 4.179 4.350 -0.015 0.000 0.192 187 E C 2.041 178.628 176.600 -0.021 0.000 0.991 187 E CA 2.148 58.583 56.400 0.058 0.000 0.799 187 E CB -0.698 29.027 29.700 0.042 0.000 0.748 187 E HN 0.205 nan 8.360 nan 0.000 0.449 188 T N 0.867 115.377 114.554 -0.073 0.000 2.665 188 T HA -0.230 4.111 4.350 -0.015 0.000 0.268 188 T C 1.832 176.486 174.700 -0.077 0.000 1.035 188 T CA 1.821 63.861 62.100 -0.099 0.000 1.151 188 T CB -0.305 68.465 68.868 -0.163 0.000 0.862 188 T HN 0.315 nan 8.240 nan 0.000 0.438 189 Q N 0.313 120.091 119.800 -0.036 0.000 2.050 189 Q HA -0.045 4.287 4.340 -0.015 0.000 0.202 189 Q C 2.702 178.668 176.000 -0.057 0.000 0.980 189 Q CA 1.212 57.013 55.803 -0.005 0.000 0.840 189 Q CB -0.149 28.666 28.738 0.129 0.000 0.898 189 Q HN 0.439 nan 8.270 nan 0.000 0.424 190 R N 0.567 121.010 120.500 -0.095 0.000 2.083 190 R HA -0.172 4.159 4.340 -0.015 0.000 0.237 190 R C 2.316 178.103 176.300 -0.856 0.000 1.137 190 R CA 1.602 57.439 56.100 -0.437 0.000 0.951 190 R CB -0.235 29.826 30.300 -0.397 0.000 0.851 190 R HN 0.398 nan 8.270 nan 0.000 0.434 191 Q N -0.109 119.398 119.800 -0.487 0.000 2.152 191 Q HA -0.224 4.107 4.340 -0.015 0.000 0.206 191 Q C 2.372 178.274 176.000 -0.164 0.000 0.985 191 Q CA 1.627 57.296 55.803 -0.223 0.000 0.863 191 Q CB -0.352 28.374 28.738 -0.021 0.000 0.904 191 Q HN 0.442 nan 8.270 nan 0.000 0.422 192 C N 0.319 119.519 119.300 -0.166 0.000 2.413 192 C HA -0.163 4.288 4.460 -0.015 0.000 0.276 192 C C 2.522 177.421 174.990 -0.152 0.000 1.248 192 C CA 0.567 59.511 59.018 -0.123 0.000 1.742 192 C CB -0.930 26.744 27.740 -0.110 0.000 2.017 192 C HN 0.463 nan 8.230 nan 0.000 0.481 193 I N -0.574 119.836 120.570 -0.266 0.000 2.233 193 I HA -0.171 3.990 4.170 -0.015 0.000 0.243 193 I C 2.359 178.235 176.117 -0.402 0.000 1.093 193 I CA 1.497 62.600 61.300 -0.329 0.000 1.380 193 I CB -0.612 37.160 38.000 -0.379 0.000 1.067 193 I HN 0.234 nan 8.210 nan 0.000 0.413 194 Y N 0.864 120.908 120.300 -0.426 0.000 2.298 194 Y HA -0.257 4.284 4.550 -0.014 0.000 0.287 194 Y C 2.058 177.934 175.900 -0.040 0.000 1.164 194 Y CA 0.800 58.708 58.100 -0.319 0.000 1.229 194 Y CB -1.045 37.352 38.460 -0.106 0.000 0.977 194 Y HN 0.269 nan 8.280 nan 0.000 0.538 195 D N -1.016 119.438 120.400 0.090 0.000 2.367 195 D HA -0.037 4.594 4.640 -0.015 0.000 0.207 195 D C 0.147 176.492 176.300 0.076 0.000 1.034 195 D CA 0.310 54.364 54.000 0.090 0.000 0.861 195 D CB -0.098 40.731 40.800 0.048 0.000 0.943 195 D HN 0.206 nan 8.370 nan 0.000 0.515 196 D N 1.531 121.969 120.400 0.062 0.000 2.371 196 D HA -0.001 4.630 4.640 -0.015 0.000 0.256 196 D C -1.372 175.007 176.300 0.132 0.000 1.193 196 D CA -1.529 52.512 54.000 0.068 0.000 0.881 196 D CB 1.851 42.670 40.800 0.032 0.000 1.143 196 D HN -0.010 nan 8.370 nan 0.000 0.473 197 P HA -0.111 nan 4.420 nan 0.000 0.222 197 P C 0.793 178.163 177.300 0.117 0.000 1.147 197 P CA 0.804 63.968 63.100 0.105 0.000 0.790 197 P CB 0.369 32.110 31.700 0.068 0.000 0.780 198 K N -1.380 119.085 120.400 0.107 0.000 2.504 198 K HA -0.106 4.205 4.320 -0.015 0.000 0.195 198 K C 2.021 178.720 176.600 0.166 0.000 1.036 198 K CA 0.416 56.765 56.287 0.103 0.000 0.984 198 K CB -0.404 32.126 32.500 0.051 0.000 0.788 198 K HN 0.212 nan 8.250 nan 0.000 0.488 199 Y N 1.060 121.404 120.300 0.074 0.000 2.263 199 Y HA -0.078 4.464 4.550 -0.014 0.000 0.292 199 Y C 0.464 176.524 175.900 0.266 0.000 1.130 199 Y CA 0.825 59.014 58.100 0.149 0.000 1.179 199 Y CB 0.217 38.765 38.460 0.147 0.000 0.998 199 Y HN -0.074 nan 8.280 nan 0.000 0.532 200 L N 2.259 123.516 121.223 0.057 0.000 3.678 200 L HA -0.369 3.963 4.340 -0.015 0.000 0.425 200 L C -0.194 176.534 176.870 -0.237 0.000 1.240 200 L CA 0.862 55.675 54.840 -0.045 0.000 0.876 200 L CB -1.837 40.227 42.059 0.009 0.000 1.766 200 L HN 0.468 nan 8.230 nan 0.000 0.917 201 D N -0.239 119.918 120.400 -0.404 0.000 2.983 201 D HA -0.222 4.409 4.640 -0.015 0.000 0.225 201 D C 1.322 177.257 176.300 -0.609 0.000 1.174 201 D CA 2.120 55.867 54.000 -0.423 0.000 0.831 201 D CB -0.885 39.833 40.800 -0.136 0.000 1.104 201 D HN 1.019 nan 8.370 nan 0.000 0.421 202 G N -0.400 107.751 108.800 -1.083 0.000 2.176 202 G HA2 -0.290 3.661 3.960 -0.015 0.000 0.232 202 G HA3 -0.290 3.661 3.960 -0.015 0.000 0.232 202 G C 0.517 175.200 174.900 -0.361 0.000 0.986 202 G CA 0.371 45.201 45.100 -0.451 0.000 0.643 202 G HN 0.391 nan 8.290 nan 0.000 0.522 203 E N 0.247 120.275 120.200 -0.288 0.000 2.403 203 E HA 0.190 4.531 4.350 -0.015 0.000 0.188 203 E C 0.852 177.338 176.600 -0.191 0.000 1.056 203 E CA -0.283 55.981 56.400 -0.228 0.000 0.892 203 E CB -0.282 29.341 29.700 -0.129 0.000 1.049 203 E HN 0.812 nan 8.360 nan 0.000 0.465 204 Y N 0.423 120.682 120.300 -0.068 0.000 2.511 204 Y HA 0.188 4.729 4.550 -0.015 0.000 0.347 204 Y C 0.406 176.310 175.900 0.008 0.000 1.257 204 Y CA -1.402 56.691 58.100 -0.012 0.000 1.469 204 Y CB 0.165 38.644 38.460 0.031 0.000 1.353 204 Y HN -0.241 nan 8.280 nan 0.000 0.617 205 D N 1.519 122.014 120.400 0.160 0.000 2.389 205 D HA 0.011 4.642 4.640 -0.015 0.000 0.247 205 D C 0.799 177.240 176.300 0.236 0.000 1.128 205 D CA -0.127 53.936 54.000 0.105 0.000 0.884 205 D CB 1.487 42.334 40.800 0.078 0.000 1.194 205 D HN 0.625 nan 8.370 nan 0.000 0.441 206 V N 3.233 123.233 119.914 0.143 0.000 2.688 206 V HA -0.164 3.948 4.120 -0.015 0.000 0.256 206 V C 0.717 176.918 176.094 0.179 0.000 1.084 206 V CA 1.931 64.361 62.300 0.217 0.000 1.103 206 V CB -0.277 31.620 31.823 0.122 0.000 0.688 206 V HN 0.624 nan 8.190 nan 0.000 0.480 207 D N -0.736 119.728 120.400 0.106 0.000 2.369 207 D HA 0.119 4.750 4.640 -0.015 0.000 0.211 207 D C 0.233 176.571 176.300 0.063 0.000 1.077 207 D CA 0.286 54.319 54.000 0.053 0.000 0.842 207 D CB 0.427 41.234 40.800 0.012 0.000 0.947 207 D HN 0.465 nan 8.370 nan 0.000 0.509 208 D N 1.178 121.643 120.400 0.108 0.000 2.749 208 D HA 0.048 4.679 4.640 -0.015 0.000 0.338 208 D C 0.023 176.371 176.300 0.081 0.000 1.236 208 D CA -0.332 53.719 54.000 0.085 0.000 0.845 208 D CB 0.243 41.094 40.800 0.085 0.000 1.080 208 D HN -0.200 nan 8.370 nan 0.000 0.497 209 Q N 0.893 120.698 119.800 0.008 0.000 2.474 209 Q HA 0.130 4.461 4.340 -0.015 0.000 0.256 209 Q C -1.925 173.946 176.000 -0.215 0.000 1.048 209 Q CA -1.036 54.635 55.803 -0.220 0.000 0.922 209 Q CB 0.164 28.814 28.738 -0.146 0.000 1.288 209 Q HN 0.319 nan 8.270 nan 0.000 0.484 210 P HA 0.009 nan 4.420 nan 0.000 0.241 210 P C 0.694 177.928 177.300 -0.110 0.000 1.760 210 P CA 0.198 63.217 63.100 -0.135 0.000 1.081 210 P CB -0.143 31.511 31.700 -0.076 0.000 1.975 211 V N 2.668 122.533 119.914 -0.081 0.000 2.332 211 V HA -0.252 3.859 4.120 -0.015 0.000 0.248 211 V C 2.648 178.714 176.094 -0.048 0.000 1.055 211 V CA 1.742 64.005 62.300 -0.062 0.000 1.038 211 V CB -0.684 31.114 31.823 -0.042 0.000 0.651 211 V HN 0.334 nan 8.190 nan 0.000 0.450 212 R N 0.391 120.869 120.500 -0.038 0.000 2.081 212 R HA -0.078 4.253 4.340 -0.015 0.000 0.235 212 R C 2.422 178.694 176.300 -0.047 0.000 1.131 212 R CA 1.523 57.603 56.100 -0.034 0.000 0.960 212 R CB -1.488 28.799 30.300 -0.021 0.000 0.856 212 R HN 0.562 nan 8.270 nan 0.000 0.436 213 G N 0.696 109.462 108.800 -0.057 0.000 2.418 213 G HA2 -0.194 3.757 3.960 -0.015 0.000 0.217 213 G HA3 -0.194 3.757 3.960 -0.015 0.000 0.217 213 G C 1.644 176.487 174.900 -0.096 0.000 1.158 213 G CA 0.274 45.325 45.100 -0.083 0.000 0.771 213 G HN 0.204 nan 8.290 nan 0.000 0.545 214 L N -0.077 121.096 121.223 -0.083 0.000 2.056 214 L HA -0.037 4.294 4.340 -0.015 0.000 0.207 214 L C 2.934 179.811 176.870 0.012 0.000 1.078 214 L CA 1.138 55.948 54.840 -0.051 0.000 0.749 214 L CB -0.356 41.667 42.059 -0.061 0.000 0.901 214 L HN 0.309 nan 8.230 nan 0.000 0.433 215 E N -0.552 119.643 120.200 -0.010 0.000 2.038 215 E HA -0.220 4.121 4.350 -0.015 0.000 0.195 215 E C 2.035 178.597 176.600 -0.064 0.000 1.000 215 E CA 2.037 58.428 56.400 -0.015 0.000 0.803 215 E CB -0.130 29.551 29.700 -0.031 0.000 0.750 215 E HN 0.450 nan 8.360 nan 0.000 0.448 216 T N 0.862 115.371 114.554 -0.075 0.000 2.746 216 T HA -0.144 4.197 4.350 -0.015 0.000 0.267 216 T C 1.992 176.617 174.700 -0.125 0.000 1.039 216 T CA 1.104 63.151 62.100 -0.090 0.000 1.142 216 T CB -0.287 68.537 68.868 -0.072 0.000 0.866 216 T HN 0.260 nan 8.240 nan 0.000 0.444 217 A N 2.172 124.906 122.820 -0.144 0.000 1.892 217 A HA -0.194 4.117 4.320 -0.015 0.000 0.218 217 A C 2.272 179.687 177.584 -0.282 0.000 1.188 217 A CA 2.242 54.166 52.037 -0.188 0.000 0.631 217 A CB -0.574 18.284 19.000 -0.237 0.000 0.822 217 A HN 0.388 nan 8.150 nan 0.000 0.447 218 R N 0.143 120.437 120.500 -0.343 0.000 2.092 218 R HA -0.045 4.286 4.340 -0.015 0.000 0.231 218 R C 1.915 178.017 176.300 -0.330 0.000 1.119 218 R CA 2.074 57.896 56.100 -0.464 0.000 0.970 218 R CB -0.534 29.449 30.300 -0.528 0.000 0.864 218 R HN 0.543 nan 8.270 nan 0.000 0.440 219 K N 0.071 120.333 120.400 -0.230 0.000 2.009 219 K HA -0.119 4.192 4.320 -0.015 0.000 0.210 219 K C 2.084 178.544 176.600 -0.232 0.000 1.049 219 K CA 2.132 58.300 56.287 -0.199 0.000 0.929 219 K CB -0.318 32.098 32.500 -0.139 0.000 0.714 219 K HN 0.198 nan 8.250 nan 0.000 0.440 220 I N 0.874 121.306 120.570 -0.230 0.000 2.127 220 I HA -0.312 3.849 4.170 -0.015 0.000 0.241 220 I C 2.546 178.373 176.117 -0.483 0.000 1.075 220 I CA 1.275 62.414 61.300 -0.269 0.000 1.334 220 I CB -0.489 37.416 38.000 -0.158 0.000 1.040 220 I HN 0.185 nan 8.210 nan 0.000 0.405 221 A N 1.131 123.632 122.820 -0.532 0.000 1.865 221 A HA -0.331 3.980 4.320 -0.015 0.000 0.217 221 A C 2.063 178.984 177.584 -1.105 0.000 1.191 221 A CA 2.603 54.124 52.037 -0.860 0.000 0.623 221 A CB -1.170 17.454 19.000 -0.626 0.000 0.826 221 A HN 0.547 nan 8.150 nan 0.000 0.444 222 N N -0.078 118.252 118.700 -0.617 0.000 2.060 222 N HA -0.179 4.552 4.740 -0.015 0.000 0.195 222 N C 1.523 176.892 175.510 -0.234 0.000 1.028 222 N CA 2.184 55.049 53.050 -0.308 0.000 0.861 222 N CB -0.409 37.985 38.487 -0.155 0.000 1.029 222 N HN 0.499 nan 8.380 nan 0.000 0.428 223 L N -0.479 120.575 121.223 -0.282 0.000 2.109 223 L HA -0.093 4.238 4.340 -0.015 0.000 0.207 223 L C 2.386 179.080 176.870 -0.293 0.000 1.086 223 L CA 1.537 56.255 54.840 -0.203 0.000 0.760 223 L CB -0.939 41.006 42.059 -0.190 0.000 0.910 223 L HN 0.478 nan 8.230 nan 0.000 0.437 224 T N -3.549 110.663 114.554 -0.571 0.000 2.929 224 T HA -0.204 4.137 4.350 -0.015 0.000 0.271 224 T C 1.541 176.129 174.700 -0.188 0.000 1.085 224 T CA 0.940 62.663 62.100 -0.629 0.000 1.125 224 T CB -0.405 67.797 68.868 -1.111 0.000 0.874 224 T HN 0.198 nan 8.240 nan 0.000 0.494 225 Y N 1.399 121.634 120.300 -0.109 0.000 2.544 225 Y HA 0.424 4.964 4.550 -0.017 0.000 0.286 225 Y C 1.525 177.486 175.900 0.102 0.000 1.141 225 Y CA -0.795 57.353 58.100 0.080 0.000 1.299 225 Y CB -0.138 38.372 38.460 0.083 0.000 1.030 225 Y HN 0.223 nan 8.280 nan 0.000 0.543 226 K N 0.081 120.586 120.400 0.175 0.000 2.502 226 K HA 0.611 4.922 4.320 -0.015 0.000 0.256 226 K C 0.269 176.938 176.600 0.115 0.000 1.053 226 K CA -0.359 56.015 56.287 0.145 0.000 1.002 226 K CB 1.376 33.947 32.500 0.119 0.000 1.384 226 K HN 0.041 nan 8.250 nan 0.000 0.537 227 S N -1.257 114.501 115.700 0.098 0.000 2.697 227 S HA 0.297 4.758 4.470 -0.015 0.000 0.289 227 S C 0.760 175.399 174.600 0.065 0.000 1.149 227 S CA -0.770 57.478 58.200 0.080 0.000 0.850 227 S CB 2.300 65.549 63.200 0.082 0.000 1.151 227 S HN 0.643 nan 8.310 nan 0.000 0.491 228 K N 0.685 121.118 120.400 0.055 0.000 2.002 228 K HA 0.046 4.357 4.320 -0.015 0.000 0.209 228 K C -1.060 175.568 176.600 0.047 0.000 1.048 228 K CA 1.633 57.950 56.287 0.049 0.000 0.930 228 K CB -1.365 31.160 32.500 0.042 0.000 0.714 228 K HN 0.452 nan 8.250 nan 0.000 0.438 229 P HA -0.133 nan 4.420 nan 0.000 0.216 229 P C 0.843 178.164 177.300 0.034 0.000 1.150 229 P CA 1.801 64.918 63.100 0.028 0.000 0.837 229 P CB -0.060 31.650 31.700 0.016 0.000 0.786 230 A N -0.886 121.962 122.820 0.046 0.000 1.873 230 A HA -0.148 4.163 4.320 -0.015 0.000 0.215 230 A C 2.115 179.729 177.584 0.050 0.000 1.186 230 A CA 1.727 53.793 52.037 0.047 0.000 0.616 230 A CB -1.323 17.718 19.000 0.068 0.000 0.823 230 A HN 0.018 nan 8.150 nan 0.000 0.442 231 M N 0.031 119.677 119.600 0.076 0.000 2.254 231 M HA -0.076 4.395 4.480 -0.015 0.000 0.265 231 M C 1.145 177.523 176.300 0.130 0.000 1.066 231 M CA 1.161 56.532 55.300 0.118 0.000 1.123 231 M CB -1.405 31.268 32.600 0.121 0.000 1.388 231 M HN 0.314 nan 8.290 nan 0.000 0.425 232 D N 0.294 120.750 120.400 0.093 0.000 2.178 232 D HA -0.106 4.525 4.640 -0.015 0.000 0.202 232 D C 1.957 178.319 176.300 0.104 0.000 0.974 232 D CA 0.891 54.951 54.000 0.100 0.000 0.841 232 D CB -0.070 40.767 40.800 0.061 0.000 0.953 232 D HN 0.467 nan 8.370 nan 0.000 0.478 233 E N 0.247 120.479 120.200 0.053 0.000 2.072 233 E HA -0.078 4.263 4.350 -0.015 0.000 0.191 233 E C 2.140 178.745 176.600 0.008 0.000 0.985 233 E CA 0.557 56.979 56.400 0.037 0.000 0.801 233 E CB 0.113 29.810 29.700 -0.005 0.000 0.750 233 E HN 0.170 nan 8.360 nan 0.000 0.452 234 R N -0.580 119.848 120.500 -0.119 0.000 2.090 234 R HA 0.017 4.348 4.340 -0.015 0.000 0.228 234 R C -0.004 175.787 176.300 -0.850 0.000 1.110 234 R CA 0.771 56.576 56.100 -0.491 0.000 0.973 234 R CB 0.222 30.185 30.300 -0.561 0.000 0.869 234 R HN -0.010 nan 8.270 nan 0.000 0.440 235 F N 0.008 119.907 119.950 -0.086 0.000 2.562 235 F HA 0.296 4.812 4.527 -0.017 0.000 0.319 235 F C -0.413 175.366 175.800 -0.035 0.000 1.154 235 F CA -1.196 56.717 58.000 -0.144 0.000 0.931 235 F CB 1.774 40.688 39.000 -0.143 0.000 1.198 235 F HN 0.067 nan 8.300 nan 0.000 0.444 236 H N 0.142 119.272 119.070 0.100 0.000 3.037 236 H HA 0.694 5.241 4.556 -0.015 0.000 0.355 236 H C -0.995 174.360 175.328 0.046 0.000 1.263 236 H CA -1.348 54.733 56.048 0.056 0.000 1.129 236 H CB 1.033 30.804 29.762 0.016 0.000 1.861 236 H HN 0.484 nan 8.280 nan 0.000 0.546 269 Q N -0.071 119.536 119.800 -0.321 0.000 2.297 269 Q HA 0.006 4.337 4.340 -0.015 0.000 0.208 269 Q C -1.331 174.491 176.000 -0.297 0.000 0.981 269 Q CA 0.638 56.175 55.803 -0.443 0.000 0.876 269 Q CB -1.274 27.136 28.738 -0.547 0.000 0.921 269 Q HN 0.365 nan 8.270 nan 0.000 0.446 270 P HA 0.039 nan 4.420 nan 0.000 0.272 270 P C 0.605 177.953 177.300 0.079 0.000 1.230 270 P CA 0.112 63.182 63.100 -0.050 0.000 0.788 270 P CB 0.801 32.488 31.700 -0.021 0.000 0.949 271 I N 0.779 121.377 120.570 0.047 0.000 2.493 271 I HA -0.242 3.919 4.170 -0.015 0.000 0.254 271 I C 1.911 178.026 176.117 -0.004 0.000 1.160 271 I CA 1.526 62.850 61.300 0.039 0.000 1.445 271 I CB -0.370 37.644 38.000 0.024 0.000 1.086 271 I HN 0.323 nan 8.210 nan 0.000 0.433 272 E N 0.641 120.848 120.200 0.013 0.000 2.209 272 E HA -0.176 4.165 4.350 -0.015 0.000 0.196 272 E C 2.101 178.709 176.600 0.013 0.000 0.993 272 E CA 1.183 57.586 56.400 0.005 0.000 0.819 272 E CB -0.319 29.388 29.700 0.012 0.000 0.745 272 E HN 0.497 nan 8.360 nan 0.000 0.477 273 A N 0.181 123.039 122.820 0.063 0.000 2.206 273 A HA -0.003 4.308 4.320 -0.015 0.000 0.211 273 A C 2.176 179.782 177.584 0.037 0.000 1.158 273 A CA 0.338 52.450 52.037 0.126 0.000 0.761 273 A CB -0.167 18.983 19.000 0.250 0.000 0.801 273 A HN 0.138 nan 8.150 nan 0.000 0.473 274 V N -0.386 119.364 119.914 -0.273 0.000 2.343 274 V HA -0.224 3.887 4.120 -0.015 0.000 0.247 274 V C 2.823 178.815 176.094 -0.170 0.000 1.051 274 V CA 2.279 64.214 62.300 -0.608 0.000 1.036 274 V CB -0.627 30.844 31.823 -0.587 0.000 0.654 274 V HN 0.695 nan 8.190 nan 0.000 0.451 275 S N -0.571 115.080 115.700 -0.082 0.000 2.351 275 S HA -0.263 4.198 4.470 -0.015 0.000 0.220 275 S C 2.362 176.979 174.600 0.027 0.000 1.035 275 S CA 2.347 60.533 58.200 -0.024 0.000 1.031 275 S CB -0.485 62.706 63.200 -0.014 0.000 0.928 275 S HN 0.579 nan 8.310 nan 0.000 0.433 276 S N -0.651 115.086 115.700 0.061 0.000 2.370 276 S HA -0.188 4.274 4.470 -0.015 0.000 0.226 276 S C 1.720 176.421 174.600 0.167 0.000 1.033 276 S CA 1.738 59.999 58.200 0.102 0.000 1.011 276 S CB -0.865 62.395 63.200 0.100 0.000 0.852 276 S HN 0.757 nan 8.310 nan 0.000 0.457 277 Y N 1.685 122.026 120.300 0.069 0.000 2.165 277 Y HA -0.110 4.431 4.550 -0.015 0.000 0.286 277 Y C 1.894 177.865 175.900 0.117 0.000 1.155 277 Y CA 1.908 60.092 58.100 0.140 0.000 1.164 277 Y CB -0.380 38.200 38.460 0.200 0.000 0.978 277 Y HN 0.258 nan 8.280 nan 0.000 0.513 278 L N -0.139 121.048 121.223 -0.061 0.000 2.046 278 L HA -0.216 4.115 4.340 -0.015 0.000 0.208 278 L C 2.693 179.495 176.870 -0.113 0.000 1.077 278 L CA 1.121 55.864 54.840 -0.162 0.000 0.747 278 L CB -0.561 41.461 42.059 -0.061 0.000 0.896 278 L HN 0.142 nan 8.230 nan 0.000 0.432 279 R N -0.568 119.915 120.500 -0.028 0.000 2.081 279 R HA -0.209 4.122 4.340 -0.015 0.000 0.235 279 R C 2.156 178.459 176.300 0.004 0.000 1.131 279 R CA 1.649 57.745 56.100 -0.006 0.000 0.960 279 R CB -1.000 29.318 30.300 0.029 0.000 0.856 279 R HN 0.395 nan 8.270 nan 0.000 0.436 280 Y N 2.188 122.445 120.300 -0.071 0.000 2.133 280 Y HA -0.221 4.320 4.550 -0.016 0.000 0.287 280 Y C 2.490 178.345 175.900 -0.075 0.000 1.134 280 Y CA 1.538 59.608 58.100 -0.051 0.000 1.133 280 Y CB -0.048 38.399 38.460 -0.021 0.000 0.987 280 Y HN -0.028 nan 8.280 nan 0.000 0.502 281 Q N 0.505 120.182 119.800 -0.205 0.000 2.077 281 Q HA -0.253 4.078 4.340 -0.015 0.000 0.206 281 Q C 2.533 178.410 176.000 -0.204 0.000 0.989 281 Q CA 1.739 57.383 55.803 -0.265 0.000 0.853 281 Q CB -0.995 27.546 28.738 -0.329 0.000 0.907 281 Q HN 0.658 nan 8.270 nan 0.000 0.418 282 A N 0.709 123.434 122.820 -0.159 0.000 1.855 282 A HA -0.233 4.078 4.320 -0.015 0.000 0.215 282 A C 2.151 179.712 177.584 -0.039 0.000 1.191 282 A CA 1.703 53.693 52.037 -0.078 0.000 0.613 282 A CB -0.618 18.334 19.000 -0.079 0.000 0.829 282 A HN 0.366 nan 8.150 nan 0.000 0.442 283 Q N -0.549 119.194 119.800 -0.094 0.000 2.096 283 Q HA -0.192 4.139 4.340 -0.015 0.000 0.204 283 Q C 2.178 178.111 176.000 -0.111 0.000 0.982 283 Q CA 2.017 57.767 55.803 -0.089 0.000 0.850 283 Q CB -0.184 28.504 28.738 -0.084 0.000 0.901 283 Q HN 0.706 nan 8.270 nan 0.000 0.422 284 K N -0.008 120.264 120.400 -0.213 0.000 2.020 284 K HA -0.223 4.088 4.320 -0.015 0.000 0.212 284 K C 1.867 178.454 176.600 -0.022 0.000 1.050 284 K CA 1.639 57.814 56.287 -0.188 0.000 0.929 284 K CB -0.291 31.988 32.500 -0.368 0.000 0.714 284 K HN 0.207 nan 8.250 nan 0.000 0.443 285 F N 0.842 120.725 119.950 -0.113 0.000 2.102 285 F HA -0.131 4.388 4.527 -0.013 0.000 0.298 285 F C 1.927 177.731 175.800 0.007 0.000 1.105 285 F CA 1.533 59.505 58.000 -0.046 0.000 1.239 285 F CB -0.283 38.654 39.000 -0.105 0.000 0.991 285 F HN 0.098 nan 8.300 nan 0.000 0.474 286 A N -0.013 122.727 122.820 -0.134 0.000 2.121 286 A HA 0.068 4.379 4.320 -0.015 0.000 0.218 286 A C 2.108 179.609 177.584 -0.137 0.000 1.154 286 A CA 1.301 53.221 52.037 -0.196 0.000 0.679 286 A CB -1.225 17.737 19.000 -0.064 0.000 0.795 286 A HN 0.504 nan 8.150 nan 0.000 0.458 287 A N -0.502 122.269 122.820 -0.082 0.000 2.147 287 A HA 0.242 4.553 4.320 -0.015 0.000 0.211 287 A C 1.842 179.463 177.584 0.062 0.000 1.160 287 A CA 1.309 53.338 52.037 -0.012 0.000 0.781 287 A CB -0.189 18.802 19.000 -0.015 0.000 0.842 287 A HN 0.970 nan 8.150 nan 0.000 0.475 288 S N -2.360 113.378 115.700 0.063 0.000 2.846 288 S HA 0.553 5.014 4.470 -0.015 0.000 0.249 288 S C -0.320 174.472 174.600 0.319 0.000 1.028 288 S CA -0.546 57.800 58.200 0.243 0.000 1.043 288 S CB -0.351 62.970 63.200 0.202 0.000 0.990 288 S HN 0.243 nan 8.310 nan 0.000 0.564 289 F N 1.087 120.907 119.950 -0.216 0.000 2.664 289 F HA 0.633 5.152 4.527 -0.013 0.000 0.317 289 F C -1.371 174.047 175.800 -0.636 0.000 1.108 289 F CA -0.819 56.827 58.000 -0.590 0.000 0.957 289 F CB 1.773 40.320 39.000 -0.755 0.000 1.365 289 F HN 0.111 nan 8.300 nan 0.000 0.475 290 D N 1.282 121.018 120.400 -1.106 0.000 2.256 290 D HA 0.556 5.187 4.640 -0.015 0.000 0.246 290 D C 0.263 176.523 176.300 -0.066 0.000 1.042 290 D CA 0.003 53.668 54.000 -0.559 0.000 0.841 290 D CB 2.124 42.452 40.800 -0.786 0.000 1.223 290 D HN 0.638 nan 8.370 nan 0.000 0.470 291 A N 3.681 126.561 122.820 0.099 0.000 1.873 291 A HA -0.167 4.145 4.320 -0.015 0.000 0.215 291 A C 1.864 179.667 177.584 0.366 0.000 1.186 291 A CA 1.029 53.191 52.037 0.208 0.000 0.616 291 A CB -0.502 18.513 19.000 0.025 0.000 0.823 291 A HN 0.685 nan 8.150 nan 0.000 0.442 292 N N 0.063 119.031 118.700 0.446 0.000 2.120 292 N HA -0.153 4.578 4.740 -0.015 0.000 0.188 292 N C 1.758 177.409 175.510 0.235 0.000 1.024 292 N CA 1.701 54.976 53.050 0.374 0.000 0.852 292 N CB -0.790 37.869 38.487 0.286 0.000 1.003 292 N HN 0.528 nan 8.380 nan 0.000 0.424 293 C N -0.002 119.359 119.300 0.102 0.000 2.425 293 C HA -0.099 4.352 4.460 -0.015 0.000 0.277 293 C C 2.502 177.671 174.990 0.299 0.000 1.280 293 C CA -0.058 58.982 59.018 0.036 0.000 1.744 293 C CB -1.372 26.166 27.740 -0.336 0.000 1.989 293 C HN 0.443 nan 8.230 nan 0.000 0.491 294 Y N 1.243 121.765 120.300 0.369 0.000 2.181 294 Y HA -0.141 4.400 4.550 -0.016 0.000 0.288 294 Y C 2.201 178.246 175.900 0.242 0.000 1.146 294 Y CA 1.590 59.940 58.100 0.418 0.000 1.164 294 Y CB -0.211 38.493 38.460 0.407 0.000 0.982 294 Y HN 0.262 nan 8.280 nan 0.000 0.515 295 I N -0.407 120.346 120.570 0.304 0.000 2.163 295 I HA -0.336 3.825 4.170 -0.015 0.000 0.240 295 I C 2.680 178.886 176.117 0.148 0.000 1.081 295 I CA 1.231 62.660 61.300 0.214 0.000 1.353 295 I CB -0.805 37.383 38.000 0.314 0.000 1.054 295 I HN 0.263 nan 8.210 nan 0.000 0.407 296 A N 0.778 123.699 122.820 0.169 0.000 1.873 296 A HA -0.262 4.049 4.320 -0.015 0.000 0.218 296 A C 2.395 180.007 177.584 0.046 0.000 1.193 296 A CA 2.059 54.182 52.037 0.142 0.000 0.629 296 A CB -0.641 18.473 19.000 0.190 0.000 0.826 296 A HN 0.362 nan 8.150 nan 0.000 0.447 297 M N -0.393 119.209 119.600 0.003 0.000 2.156 297 M HA -0.111 4.360 4.480 -0.015 0.000 0.264 297 M C 2.453 178.542 176.300 -0.352 0.000 1.067 297 M CA 1.994 57.216 55.300 -0.130 0.000 1.131 297 M CB -1.122 31.453 32.600 -0.041 0.000 1.368 297 M HN 0.724 nan 8.290 nan 0.000 0.416 298 T N -0.334 114.033 114.554 -0.311 0.000 2.867 298 T HA -0.070 4.272 4.350 -0.015 0.000 0.268 298 T C 1.824 176.484 174.700 -0.067 0.000 1.057 298 T CA 0.914 62.865 62.100 -0.248 0.000 1.136 298 T CB -0.767 68.019 68.868 -0.137 0.000 0.874 298 T HN 0.316 nan 8.240 nan 0.000 0.466 299 L N 0.337 121.543 121.223 -0.027 0.000 2.191 299 L HA -0.039 4.293 4.340 -0.015 0.000 0.212 299 L C 3.015 179.870 176.870 -0.025 0.000 1.103 299 L CA 1.260 56.116 54.840 0.027 0.000 0.769 299 L CB -0.488 41.607 42.059 0.060 0.000 0.908 299 L HN 0.278 nan 8.230 nan 0.000 0.438 300 K N -0.443 119.872 120.400 -0.140 0.000 2.152 300 K HA -0.185 4.126 4.320 -0.015 0.000 0.206 300 K C 2.029 178.527 176.600 -0.170 0.000 1.048 300 K CA 1.360 57.529 56.287 -0.197 0.000 0.933 300 K CB -0.140 32.158 32.500 -0.337 0.000 0.721 300 K HN 0.098 nan 8.250 nan 0.000 0.447 301 F N 1.918 121.789 119.950 -0.133 0.000 2.120 301 F HA -0.244 4.276 4.527 -0.012 0.000 0.300 301 F C 1.937 177.734 175.800 -0.006 0.000 1.095 301 F CA 1.404 59.342 58.000 -0.103 0.000 1.249 301 F CB -0.425 38.461 39.000 -0.189 0.000 0.995 301 F HN 0.072 nan 8.300 nan 0.000 0.480 302 D N -1.041 119.466 120.400 0.178 0.000 2.269 302 D HA -0.081 4.550 4.640 -0.015 0.000 0.208 302 D C 2.177 178.523 176.300 0.076 0.000 0.963 302 D CA 1.669 55.743 54.000 0.124 0.000 0.864 302 D CB -0.564 40.293 40.800 0.096 0.000 0.936 302 D HN 0.359 nan 8.370 nan 0.000 0.505 303 T N -2.592 111.994 114.554 0.052 0.000 3.086 303 T HA -0.014 4.327 4.350 -0.015 0.000 0.250 303 T C 0.637 175.352 174.700 0.025 0.000 1.074 303 T CA -0.435 61.673 62.100 0.012 0.000 0.988 303 T CB -0.266 68.588 68.868 -0.023 0.000 0.988 303 T HN -0.011 nan 8.240 nan 0.000 0.530 304 H N 2.134 121.179 119.070 -0.042 0.000 2.767 304 H HA 0.507 5.054 4.556 -0.016 0.000 0.316 304 H C -0.951 174.351 175.328 -0.043 0.000 1.059 304 H CA -0.191 55.820 56.048 -0.062 0.000 1.461 304 H CB 0.374 30.124 29.762 -0.020 0.000 1.475 304 H HN 0.239 nan 8.280 nan 0.000 0.531 305 D N 4.795 124.955 120.400 -0.400 0.000 2.369 305 D HA -0.025 4.606 4.640 -0.015 0.000 0.212 305 D C 0.910 176.994 176.300 -0.359 0.000 1.326 305 D CA -0.413 53.344 54.000 -0.406 0.000 0.933 305 D CB 0.088 40.765 40.800 -0.205 0.000 1.516 305 D HN 0.656 nan 8.370 nan 0.000 0.557 306 I N 1.200 121.541 120.570 -0.381 0.000 2.916 306 I HA -0.041 4.120 4.170 -0.015 0.000 0.267 306 I C 1.200 177.106 176.117 -0.352 0.000 1.263 306 I CA 1.207 62.313 61.300 -0.322 0.000 1.471 306 I CB -0.131 37.803 38.000 -0.110 0.000 1.089 306 I HN 0.203 nan 8.210 nan 0.000 0.468 307 S N 1.122 116.686 115.700 -0.227 0.000 2.524 307 S HA 0.046 4.507 4.470 -0.015 0.000 0.216 307 S C 1.277 175.776 174.600 -0.168 0.000 0.987 307 S CA -0.476 57.623 58.200 -0.169 0.000 0.909 307 S CB -0.344 62.799 63.200 -0.096 0.000 0.781 307 S HN 0.605 nan 8.310 nan 0.000 0.521 308 R N 1.270 121.660 120.500 -0.183 0.000 2.458 308 R HA 0.378 4.709 4.340 -0.015 0.000 0.303 308 R C 1.193 177.404 176.300 -0.150 0.000 1.013 308 R CA 1.111 57.124 56.100 -0.144 0.000 1.026 308 R CB -0.505 29.714 30.300 -0.134 0.000 0.948 308 R HN 0.475 nan 8.270 nan 0.000 0.417 309 G N 3.612 112.346 108.800 -0.111 0.000 2.179 309 G HA2 -0.298 3.653 3.960 -0.015 0.000 0.260 309 G HA3 -0.298 3.653 3.960 -0.015 0.000 0.260 309 G C 0.794 175.636 174.900 -0.097 0.000 0.977 309 G CA 0.469 45.509 45.100 -0.099 0.000 0.641 309 G HN 0.690 nan 8.290 nan 0.000 0.533 310 R N -0.608 119.826 120.500 -0.109 0.000 2.444 310 R HA 0.623 4.954 4.340 -0.015 0.000 0.201 310 R C 0.777 177.050 176.300 -0.044 0.000 0.861 310 R CA 0.984 57.026 56.100 -0.096 0.000 1.034 310 R CB 0.809 30.994 30.300 -0.192 0.000 1.347 310 R HN 0.945 nan 8.270 nan 0.000 0.659 311 A N -0.952 121.839 122.820 -0.048 0.000 2.610 311 A HA 0.538 4.849 4.320 -0.015 0.000 0.291 311 A C 0.296 177.865 177.584 -0.026 0.000 1.086 311 A CA -0.159 51.866 52.037 -0.020 0.000 0.677 311 A CB 1.019 20.022 19.000 0.005 0.000 1.278 311 A HN 0.155 nan 8.150 nan 0.000 0.414 312 G N -0.222 108.569 108.800 -0.015 0.000 2.650 312 G HA2 0.375 4.326 3.960 -0.015 0.000 0.214 312 G HA3 0.375 4.326 3.960 -0.015 0.000 0.214 312 G C 0.620 175.509 174.900 -0.017 0.000 1.136 312 G CA 1.410 46.500 45.100 -0.017 0.000 0.789 312 G HN 1.910 nan 8.290 nan 0.000 0.536 313 S N -1.662 114.029 115.700 -0.014 0.000 2.625 313 S HA 0.494 4.956 4.470 -0.015 0.000 0.271 313 S C 0.682 175.276 174.600 -0.010 0.000 1.161 313 S CA -0.791 57.401 58.200 -0.013 0.000 0.820 313 S CB 0.988 64.185 63.200 -0.006 0.000 1.137 313 S HN -0.206 nan 8.310 nan 0.000 0.470 314 I N 1.146 121.708 120.570 -0.013 0.000 2.179 314 I HA 0.021 4.182 4.170 -0.015 0.000 0.242 314 I C -0.813 175.313 176.117 0.014 0.000 1.088 314 I CA 0.693 61.988 61.300 -0.008 0.000 1.357 314 I CB -2.656 35.333 38.000 -0.018 0.000 1.051 314 I HN 0.531 nan 8.210 nan 0.000 0.409 315 P HA -0.165 nan 4.420 nan 0.000 0.216 315 P C 1.494 178.811 177.300 0.029 0.000 1.150 315 P CA 1.490 64.601 63.100 0.017 0.000 0.843 315 P CB -0.013 31.693 31.700 0.010 0.000 0.787 316 E N -0.620 119.597 120.200 0.028 0.000 2.072 316 E HA -0.084 4.258 4.350 -0.015 0.000 0.190 316 E C 2.137 178.777 176.600 0.067 0.000 0.982 316 E CA 0.995 57.417 56.400 0.037 0.000 0.803 316 E CB -0.535 29.180 29.700 0.025 0.000 0.755 316 E HN 0.131 nan 8.360 nan 0.000 0.453 317 A N 1.367 124.234 122.820 0.079 0.000 1.877 317 A HA -0.179 4.132 4.320 -0.015 0.000 0.216 317 A C 2.204 179.931 177.584 0.238 0.000 1.186 317 A CA 1.123 53.258 52.037 0.163 0.000 0.620 317 A CB -0.736 18.320 19.000 0.093 0.000 0.822 317 A HN 0.136 nan 8.150 nan 0.000 0.443 318 L N -0.714 120.595 121.223 0.144 0.000 2.079 318 L HA -0.231 4.100 4.340 -0.015 0.000 0.210 318 L C 3.021 179.918 176.870 0.045 0.000 1.081 318 L CA 1.072 55.969 54.840 0.095 0.000 0.752 318 L CB -0.503 41.590 42.059 0.056 0.000 0.896 318 L HN 0.446 nan 8.230 nan 0.000 0.433 319 A N -0.401 122.448 122.820 0.048 0.000 2.070 319 A HA -0.179 4.132 4.320 -0.015 0.000 0.220 319 A C 2.160 179.757 177.584 0.022 0.000 1.159 319 A CA 1.448 53.502 52.037 0.029 0.000 0.656 319 A CB -0.500 18.519 19.000 0.032 0.000 0.800 319 A HN 0.437 nan 8.150 nan 0.000 0.453 320 M N -0.553 119.072 119.600 0.043 0.000 2.659 320 M HA 0.197 4.668 4.480 -0.015 0.000 0.243 320 M C -0.299 175.924 176.300 -0.128 0.000 1.111 320 M CA 0.530 55.845 55.300 0.024 0.000 1.070 320 M CB -0.089 32.609 32.600 0.163 0.000 1.525 320 M HN 0.195 nan 8.290 nan 0.000 0.517 321 I N 0.441 120.907 120.570 -0.173 0.000 2.291 321 I HA 0.045 4.206 4.170 -0.015 0.000 0.292 321 I C 0.918 176.975 176.117 -0.099 0.000 1.064 321 I CA -0.026 61.129 61.300 -0.243 0.000 1.269 321 I CB 1.041 38.894 38.000 -0.246 0.000 1.418 321 I HN 0.009 nan 8.210 nan 0.000 0.485 322 T N 3.721 118.229 114.554 -0.076 0.000 3.014 322 T HA 0.059 4.400 4.350 -0.015 0.000 0.250 322 T C 0.763 175.467 174.700 0.006 0.000 1.060 322 T CA 0.090 62.178 62.100 -0.020 0.000 1.040 322 T CB 0.018 68.882 68.868 -0.006 0.000 0.971 322 T HN 0.483 nan 8.240 nan 0.000 0.497 323 Q N 2.159 121.963 119.800 0.007 0.000 2.421 323 Q HA 0.219 4.550 4.340 -0.015 0.000 0.255 323 Q C -2.510 173.535 176.000 0.076 0.000 1.013 323 Q CA -1.251 54.578 55.803 0.044 0.000 0.895 323 Q CB -0.045 28.727 28.738 0.057 0.000 1.271 323 Q HN 0.114 nan 8.270 nan 0.000 0.460 324 P HA 0.074 nan 4.420 nan 0.000 0.265 324 P C -1.489 175.998 177.300 0.310 0.000 1.193 324 P CA 0.280 63.508 63.100 0.212 0.000 0.765 324 P CB 0.644 32.481 31.700 0.228 0.000 0.823 325 A N 3.469 126.396 122.820 0.177 0.000 2.371 325 A HA 0.656 4.967 4.320 -0.015 0.000 0.311 325 A C -1.420 175.976 177.584 -0.314 0.000 1.068 325 A CA -0.641 51.401 52.037 0.009 0.000 0.744 325 A CB 0.926 19.928 19.000 0.003 0.000 1.239 325 A HN 0.517 nan 8.150 nan 0.000 0.435 326 L N 3.321 124.151 121.223 -0.655 0.000 2.316 326 L HA 0.670 5.001 4.340 -0.015 0.000 0.280 326 L C -1.178 175.521 176.870 -0.285 0.000 1.006 326 L CA -0.203 54.229 54.840 -0.681 0.000 0.836 326 L CB 0.706 42.018 42.059 -1.245 0.000 1.221 326 L HN 0.563 nan 8.230 nan 0.000 0.418 327 I N 6.444 126.927 120.570 -0.145 0.000 2.315 327 I HA 0.382 4.544 4.170 -0.015 0.000 0.291 327 I C -0.339 175.773 176.117 -0.008 0.000 1.006 327 I CA -0.108 61.183 61.300 -0.016 0.000 1.265 327 I CB 0.922 38.947 38.000 0.042 0.000 1.387 327 I HN 0.469 nan 8.210 nan 0.000 0.475 328 I N 6.635 127.229 120.570 0.039 0.000 2.406 328 I HA 0.548 4.709 4.170 -0.015 0.000 0.290 328 I C -0.253 175.903 176.117 0.065 0.000 0.999 328 I CA -0.555 60.787 61.300 0.070 0.000 1.124 328 I CB 1.623 39.708 38.000 0.141 0.000 1.289 328 I HN 0.720 nan 8.210 nan 0.000 0.441 329 C N 3.376 122.644 119.300 -0.054 0.000 3.318 329 C HA 0.976 5.428 4.460 -0.015 0.000 0.322 329 C C -0.659 174.026 174.990 -0.508 0.000 1.398 329 C CA -0.624 58.232 59.018 -0.269 0.000 1.339 329 C CB 1.255 28.577 27.740 -0.697 0.000 1.668 329 C HN 0.923 nan 8.230 nan 0.000 0.462 330 A N 0.718 123.146 122.820 -0.653 0.000 2.386 330 A HA 0.768 5.079 4.320 -0.015 0.000 0.311 330 A C 0.685 178.194 177.584 -0.124 0.000 1.068 330 A CA -0.769 50.921 52.037 -0.578 0.000 0.743 330 A CB 0.975 19.388 19.000 -0.979 0.000 1.258 330 A HN 0.941 nan 8.150 nan 0.000 0.429 331 R N 0.894 121.340 120.500 -0.089 0.000 2.120 331 R HA -0.115 4.217 4.340 -0.015 0.000 0.234 331 R C 1.601 177.890 176.300 -0.018 0.000 1.123 331 R CA 1.797 57.850 56.100 -0.079 0.000 0.975 331 R CB -0.075 30.075 30.300 -0.250 0.000 0.866 331 R HN 0.806 nan 8.270 nan 0.000 0.446 332 S N 0.152 115.841 115.700 -0.017 0.000 2.593 332 S HA -0.021 4.440 4.470 -0.015 0.000 0.217 332 S C 0.445 175.117 174.600 0.119 0.000 0.966 332 S CA -0.319 57.902 58.200 0.036 0.000 0.914 332 S CB 0.067 63.282 63.200 0.025 0.000 0.776 332 S HN 0.071 nan 8.310 nan 0.000 0.523 333 D N 2.311 122.814 120.400 0.173 0.000 2.412 333 D HA 0.184 4.815 4.640 -0.015 0.000 0.257 333 D C 1.077 177.530 176.300 0.255 0.000 1.217 333 D CA 0.329 54.515 54.000 0.311 0.000 0.897 333 D CB 0.931 41.996 40.800 0.442 0.000 1.132 333 D HN 0.319 nan 8.370 nan 0.000 0.493 334 G N 3.178 112.116 108.800 0.231 0.000 2.939 334 G HA2 0.012 3.963 3.960 -0.015 0.000 0.210 334 G HA3 0.012 3.963 3.960 -0.015 0.000 0.210 334 G C 1.460 176.531 174.900 0.285 0.000 1.160 334 G CA 0.035 45.260 45.100 0.209 0.000 0.770 334 G HN 0.512 nan 8.290 nan 0.000 0.543 335 L N -1.464 119.843 121.223 0.140 0.000 2.349 335 L HA 0.342 4.673 4.340 -0.015 0.000 0.200 335 L C 0.007 176.702 176.870 -0.292 0.000 1.064 335 L CA 0.174 54.953 54.840 -0.101 0.000 0.821 335 L CB 0.305 42.073 42.059 -0.486 0.000 1.027 335 L HN 0.058 nan 8.230 nan 0.000 0.476 336 Y N 0.830 121.273 120.300 0.238 0.000 2.356 336 Y HA 0.257 4.799 4.550 -0.014 0.000 0.334 336 Y C 0.667 176.776 175.900 0.349 0.000 0.958 336 Y CA -1.085 57.186 58.100 0.286 0.000 1.196 336 Y CB 1.169 39.852 38.460 0.371 0.000 1.137 336 Y HN -0.037 nan 8.280 nan 0.000 0.485 337 S N 2.236 118.130 115.700 0.323 0.000 2.585 337 S HA 0.062 4.523 4.470 -0.015 0.000 0.273 337 S C 0.938 175.793 174.600 0.426 0.000 1.339 337 S CA -0.676 57.698 58.200 0.290 0.000 1.028 337 S CB 0.566 63.851 63.200 0.143 0.000 0.906 337 S HN 0.706 nan 8.310 nan 0.000 0.528 338 F N 1.713 121.786 119.950 0.205 0.000 2.120 338 F HA -0.157 4.367 4.527 -0.005 0.000 0.300 338 F C 1.698 177.597 175.800 0.164 0.000 1.095 338 F CA 2.167 60.271 58.000 0.172 0.000 1.249 338 F CB -0.455 38.584 39.000 0.065 0.000 0.995 338 F HN 0.621 nan 8.300 nan 0.000 0.480 339 D N 0.358 120.858 120.400 0.167 0.000 2.144 339 D HA -0.219 4.412 4.640 -0.015 0.000 0.199 339 D C 2.164 178.448 176.300 -0.027 0.000 0.984 339 D CA 1.701 55.720 54.000 0.032 0.000 0.834 339 D CB -0.521 40.330 40.800 0.086 0.000 0.955 339 D HN 0.710 nan 8.370 nan 0.000 0.465 340 E N -0.158 120.048 120.200 0.011 0.000 2.208 340 E HA -0.178 4.163 4.350 -0.015 0.000 0.193 340 E C 1.468 177.984 176.600 -0.139 0.000 0.988 340 E CA 0.915 57.283 56.400 -0.054 0.000 0.828 340 E CB -0.375 29.302 29.700 -0.037 0.000 0.763 340 E HN 0.393 nan 8.360 nan 0.000 0.478 341 H N 0.437 119.480 119.070 -0.046 0.000 2.395 341 H HA -0.004 4.541 4.556 -0.017 0.000 0.299 341 H C 2.152 177.375 175.328 -0.174 0.000 1.070 341 H CA 1.427 57.423 56.048 -0.087 0.000 1.356 341 H CB 0.143 29.856 29.762 -0.081 0.000 1.401 341 H HN -0.016 nan 8.280 nan 0.000 0.524 342 V N 0.882 120.677 119.914 -0.198 0.000 2.332 342 V HA -0.286 3.825 4.120 -0.015 0.000 0.248 342 V C 2.359 178.395 176.094 -0.097 0.000 1.055 342 V CA 2.227 64.396 62.300 -0.217 0.000 1.038 342 V CB -0.413 31.227 31.823 -0.306 0.000 0.651 342 V HN 0.544 nan 8.190 nan 0.000 0.450 343 E N -0.252 119.905 120.200 -0.073 0.000 2.085 343 E HA -0.276 4.065 4.350 -0.015 0.000 0.194 343 E C 2.237 178.821 176.600 -0.028 0.000 0.994 343 E CA 1.855 58.231 56.400 -0.040 0.000 0.801 343 E CB -0.187 29.494 29.700 -0.031 0.000 0.743 343 E HN 0.577 nan 8.360 nan 0.000 0.453 344 M N 0.101 119.683 119.600 -0.030 0.000 2.080 344 M HA -0.100 4.371 4.480 -0.015 0.000 0.260 344 M C 2.456 178.753 176.300 -0.005 0.000 1.068 344 M CA 1.770 57.065 55.300 -0.008 0.000 1.109 344 M CB -0.459 32.143 32.600 0.002 0.000 1.342 344 M HN 0.289 nan 8.290 nan 0.000 0.405 345 G N 0.026 108.816 108.800 -0.017 0.000 2.422 345 G HA2 -0.192 3.759 3.960 -0.015 0.000 0.218 345 G HA3 -0.192 3.759 3.960 -0.015 0.000 0.218 345 G C 1.638 176.529 174.900 -0.015 0.000 1.146 345 G CA 0.626 45.714 45.100 -0.020 0.000 0.769 345 G HN 0.381 nan 8.290 nan 0.000 0.547 346 R N 0.241 120.730 120.500 -0.018 0.000 2.073 346 R HA -0.020 4.311 4.340 -0.015 0.000 0.234 346 R C 2.824 179.123 176.300 -0.001 0.000 1.134 346 R CA 1.677 57.772 56.100 -0.009 0.000 0.952 346 R CB -0.227 30.067 30.300 -0.011 0.000 0.850 346 R HN 0.331 nan 8.270 nan 0.000 0.433 347 S N 0.211 115.912 115.700 0.001 0.000 2.470 347 S HA 0.173 4.634 4.470 -0.015 0.000 0.222 347 S C 0.809 175.415 174.600 0.010 0.000 1.024 347 S CA 0.031 58.236 58.200 0.008 0.000 0.931 347 S CB 0.299 63.507 63.200 0.013 0.000 0.791 347 S HN 0.116 nan 8.310 nan 0.000 0.513 348 I N 4.314 124.888 120.570 0.007 0.000 2.494 348 I HA 0.079 4.240 4.170 -0.015 0.000 0.289 348 I C -1.364 174.757 176.117 0.007 0.000 1.106 348 I CA -1.706 59.596 61.300 0.004 0.000 1.369 348 I CB 0.930 38.931 38.000 0.002 0.000 1.410 348 I HN 0.050 nan 8.210 nan 0.000 0.523 349 P HA -0.153 nan 4.420 nan 0.000 0.215 349 P C 0.068 177.379 177.300 0.019 0.000 1.153 349 P CA 1.445 64.553 63.100 0.013 0.000 0.853 349 P CB 0.109 31.817 31.700 0.013 0.000 0.788 350 N N 0.457 119.172 118.700 0.025 0.000 3.112 350 N HA 0.175 4.906 4.740 -0.015 0.000 0.270 350 N C -0.190 175.350 175.510 0.050 0.000 1.385 350 N CA 0.078 53.153 53.050 0.041 0.000 0.986 350 N CB 0.686 39.204 38.487 0.051 0.000 1.261 350 N HN 0.180 nan 8.380 nan 0.000 0.495 351 S N 0.336 116.053 115.700 0.029 0.000 2.599 351 S HA 0.696 5.157 4.470 -0.015 0.000 0.287 351 S C -0.460 174.136 174.600 -0.007 0.000 1.105 351 S CA -0.934 57.269 58.200 0.005 0.000 0.899 351 S CB 3.034 66.229 63.200 -0.008 0.000 1.100 351 S HN 0.450 nan 8.310 nan 0.000 0.482 352 R N 0.560 121.030 120.500 -0.050 0.000 2.686 352 R HA 0.693 5.024 4.340 -0.015 0.000 0.283 352 R C -2.018 174.239 176.300 -0.072 0.000 0.978 352 R CA -0.906 55.166 56.100 -0.047 0.000 0.897 352 R CB 1.506 31.783 30.300 -0.039 0.000 1.192 352 R HN 0.715 nan 8.270 nan 0.000 0.457 353 L N 4.659 125.856 121.223 -0.043 0.000 2.296 353 L HA 0.516 4.847 4.340 -0.015 0.000 0.286 353 L C -1.312 175.542 176.870 -0.027 0.000 1.023 353 L CA -0.358 54.458 54.840 -0.041 0.000 0.812 353 L CB 1.489 43.522 42.059 -0.044 0.000 1.223 353 L HN 0.768 nan 8.230 nan 0.000 0.421 354 C N 6.213 125.495 119.300 -0.030 0.000 2.281 354 C HA 0.728 5.180 4.460 -0.015 0.000 0.323 354 C C -0.438 174.553 174.990 0.000 0.000 1.270 354 C CA -0.574 58.437 59.018 -0.011 0.000 1.559 354 C CB 0.166 27.894 27.740 -0.020 0.000 2.239 354 C HN 0.632 nan 8.230 nan 0.000 0.488 355 V N 7.744 127.670 119.914 0.020 0.000 2.350 355 V HA 0.298 4.410 4.120 -0.015 0.000 0.276 355 V C 0.253 176.331 176.094 -0.027 0.000 1.028 355 V CA -0.368 61.942 62.300 0.018 0.000 0.860 355 V CB 1.261 33.157 31.823 0.120 0.000 0.990 355 V HN 0.726 nan 8.190 nan 0.000 0.453 356 V N 3.825 123.680 119.914 -0.099 0.000 2.508 356 V HA 0.119 4.230 4.120 -0.015 0.000 0.281 356 V C 0.410 176.445 176.094 -0.099 0.000 1.041 356 V CA -0.255 62.000 62.300 -0.076 0.000 1.016 356 V CB 1.339 33.139 31.823 -0.040 0.000 0.984 356 V HN 0.939 nan 8.190 nan 0.000 0.478 357 D N 3.797 124.172 120.400 -0.042 0.000 2.344 357 D HA 0.391 5.022 4.640 -0.015 0.000 0.253 357 D C -0.078 176.207 176.300 -0.025 0.000 1.255 357 D CA 0.620 54.596 54.000 -0.040 0.000 0.894 357 D CB 0.484 41.271 40.800 -0.022 0.000 1.067 357 D HN 0.738 nan 8.370 nan 0.000 0.492 358 T N 2.155 116.684 114.554 -0.041 0.000 2.827 358 T HA 0.259 4.600 4.350 -0.015 0.000 0.328 358 T C -0.192 174.501 174.700 -0.011 0.000 1.598 358 T CA -0.789 61.308 62.100 -0.004 0.000 1.043 358 T CB 0.626 69.518 68.868 0.041 0.000 1.447 358 T HN 0.338 nan 8.240 nan 0.000 0.491 359 N N 1.266 119.975 118.700 0.016 0.000 2.187 359 N HA 0.149 4.881 4.740 -0.015 0.000 0.212 359 N C -0.089 175.453 175.510 0.053 0.000 1.152 359 N CA -0.315 52.746 53.050 0.019 0.000 0.872 359 N CB 0.295 38.790 38.487 0.012 0.000 1.025 359 N HN 0.508 nan 8.380 nan 0.000 0.514 360 E N 0.276 120.526 120.200 0.084 0.000 2.392 360 E HA 0.297 4.638 4.350 -0.015 0.000 0.259 360 E C 0.789 177.488 176.600 0.164 0.000 1.108 360 E CA -0.076 56.403 56.400 0.130 0.000 0.916 360 E CB 0.730 30.530 29.700 0.167 0.000 0.989 360 E HN 0.320 nan 8.360 nan 0.000 0.432 361 G N 0.007 108.928 108.800 0.201 0.000 3.137 361 G HA2 -0.091 3.860 3.960 -0.015 0.000 0.163 361 G HA3 -0.091 3.860 3.960 -0.015 0.000 0.163 361 G C 0.894 176.053 174.900 0.432 0.000 1.602 361 G CA 0.251 45.508 45.100 0.262 0.000 1.067 361 G HN 0.660 nan 8.290 nan 0.000 0.568 362 H N 0.032 119.312 119.070 0.349 0.000 2.390 362 H HA -0.088 4.459 4.556 -0.016 0.000 0.298 362 H C 1.893 177.366 175.328 0.242 0.000 1.106 362 H CA 2.003 58.312 56.048 0.436 0.000 1.297 362 H CB -0.164 29.847 29.762 0.415 0.000 1.375 362 H HN 0.305 nan 8.280 nan 0.000 0.509 363 D N -0.210 120.197 120.400 0.012 0.000 2.362 363 D HA -0.193 4.438 4.640 -0.015 0.000 0.215 363 D C 1.935 178.014 176.300 -0.368 0.000 0.978 363 D CA 1.059 54.870 54.000 -0.315 0.000 0.921 363 D CB -0.660 40.097 40.800 -0.071 0.000 0.895 363 D HN 0.655 nan 8.370 nan 0.000 0.494 364 F N 0.336 120.213 119.950 -0.123 0.000 2.250 364 F HA -0.205 4.316 4.527 -0.011 0.000 0.301 364 F C 1.920 177.732 175.800 0.019 0.000 1.077 364 F CA 0.660 58.650 58.000 -0.017 0.000 1.348 364 F CB -1.390 37.654 39.000 0.074 0.000 1.040 364 F HN 0.020 nan 8.300 nan 0.000 0.509 365 F N -0.025 119.272 119.950 -1.088 0.000 2.407 365 F HA 0.089 4.606 4.527 -0.017 0.000 0.299 365 F C 1.623 177.490 175.800 0.111 0.000 1.097 365 F CA 0.681 58.305 58.000 -0.627 0.000 1.422 365 F CB -1.472 37.175 39.000 -0.588 0.000 1.067 365 F HN -0.051 nan 8.300 nan 0.000 0.539 366 V N 0.652 120.287 119.914 -0.465 0.000 2.500 366 V HA -0.123 3.988 4.120 -0.015 0.000 0.243 366 V C 2.391 178.504 176.094 0.031 0.000 1.039 366 V CA 1.190 63.447 62.300 -0.071 0.000 1.053 366 V CB -0.295 31.342 31.823 -0.310 0.000 0.695 366 V HN 0.294 nan 8.190 nan 0.000 0.463 367 M N -0.282 119.292 119.600 -0.044 0.000 2.254 367 M HA 0.036 4.507 4.480 -0.015 0.000 0.265 367 M C 1.028 177.376 176.300 0.080 0.000 1.066 367 M CA 1.267 56.587 55.300 0.035 0.000 1.123 367 M CB -0.578 32.048 32.600 0.042 0.000 1.388 367 M HN 0.279 nan 8.290 nan 0.000 0.425 368 E N 0.529 120.797 120.200 0.114 0.000 2.723 368 E HA 0.373 4.715 4.350 -0.015 0.000 0.219 368 E C 1.244 177.909 176.600 0.110 0.000 1.060 368 E CA -0.087 56.393 56.400 0.134 0.000 1.291 368 E CB 0.062 29.899 29.700 0.228 0.000 1.265 368 E HN 0.248 nan 8.360 nan 0.000 0.438 369 A N 0.925 123.802 122.820 0.095 0.000 1.940 369 A HA -0.230 4.081 4.320 -0.015 0.000 0.219 369 A C 1.666 179.200 177.584 -0.083 0.000 1.176 369 A CA 1.631 53.689 52.037 0.036 0.000 0.631 369 A CB -0.123 18.934 19.000 0.097 0.000 0.814 369 A HN 0.100 nan 8.150 nan 0.000 0.446 370 D N -0.270 120.105 120.400 -0.042 0.000 2.123 370 D HA -0.128 4.503 4.640 -0.015 0.000 0.196 370 D C 1.989 178.250 176.300 -0.066 0.000 0.992 370 D CA 1.527 55.487 54.000 -0.067 0.000 0.833 370 D CB -0.205 40.576 40.800 -0.032 0.000 0.954 370 D HN 0.528 nan 8.370 nan 0.000 0.455 371 K N 0.098 120.490 120.400 -0.014 0.000 2.097 371 K HA -0.048 4.263 4.320 -0.015 0.000 0.205 371 K C 2.148 178.738 176.600 -0.017 0.000 1.050 371 K CA 0.550 56.839 56.287 0.003 0.000 0.938 371 K CB -0.065 32.470 32.500 0.058 0.000 0.718 371 K HN 0.014 nan 8.250 nan 0.000 0.442 372 V N 2.501 122.403 119.914 -0.019 0.000 2.295 372 V HA -0.300 3.811 4.120 -0.015 0.000 0.246 372 V C 2.281 178.222 176.094 -0.255 0.000 1.049 372 V CA 1.821 64.070 62.300 -0.084 0.000 1.024 372 V CB -0.712 31.079 31.823 -0.053 0.000 0.648 372 V HN 0.486 nan 8.190 nan 0.000 0.447 373 N N 0.650 119.143 118.700 -0.344 0.000 2.021 373 N HA -0.272 4.459 4.740 -0.015 0.000 0.198 373 N C 1.516 176.864 175.510 -0.271 0.000 1.041 373 N CA 2.429 55.231 53.050 -0.412 0.000 0.862 373 N CB -0.248 38.019 38.487 -0.366 0.000 1.048 373 N HN 0.477 nan 8.380 nan 0.000 0.427 374 D N 0.604 120.903 120.400 -0.168 0.000 2.123 374 D HA -0.094 4.537 4.640 -0.015 0.000 0.196 374 D C 1.901 178.153 176.300 -0.081 0.000 0.992 374 D CA 1.322 55.257 54.000 -0.107 0.000 0.833 374 D CB -0.583 40.177 40.800 -0.067 0.000 0.954 374 D HN 0.483 nan 8.370 nan 0.000 0.455 375 A N 0.564 123.338 122.820 -0.075 0.000 1.873 375 A HA -0.116 4.195 4.320 -0.015 0.000 0.215 375 A C 2.532 180.094 177.584 -0.036 0.000 1.186 375 A CA 1.216 53.227 52.037 -0.042 0.000 0.616 375 A CB -0.734 18.247 19.000 -0.033 0.000 0.823 375 A HN 0.147 nan 8.150 nan 0.000 0.442 376 V N 0.186 120.034 119.914 -0.110 0.000 2.307 376 V HA -0.243 3.868 4.120 -0.015 0.000 0.245 376 V C 2.666 178.727 176.094 -0.056 0.000 1.045 376 V CA 2.243 64.485 62.300 -0.096 0.000 1.024 376 V CB -0.824 30.826 31.823 -0.288 0.000 0.651 376 V HN 0.672 nan 8.190 nan 0.000 0.449 377 R N 0.398 120.818 120.500 -0.132 0.000 2.081 377 R HA -0.143 4.188 4.340 -0.015 0.000 0.235 377 R C 2.325 178.613 176.300 -0.019 0.000 1.131 377 R CA 1.867 57.911 56.100 -0.094 0.000 0.960 377 R CB -0.760 29.465 30.300 -0.126 0.000 0.856 377 R HN 0.530 nan 8.270 nan 0.000 0.436 378 G N 0.045 108.846 108.800 0.002 0.000 2.432 378 G HA2 -0.290 3.661 3.960 -0.015 0.000 0.219 378 G HA3 -0.290 3.661 3.960 -0.015 0.000 0.219 378 G C 1.208 176.162 174.900 0.090 0.000 1.135 378 G CA 0.488 45.608 45.100 0.033 0.000 0.767 378 G HN 0.410 nan 8.290 nan 0.000 0.550 379 F N 0.814 120.737 119.950 -0.045 0.000 2.128 379 F HA 0.106 4.625 4.527 -0.013 0.000 0.295 379 F C 2.270 178.054 175.800 -0.026 0.000 1.100 379 F CA 0.545 58.525 58.000 -0.032 0.000 1.260 379 F CB -0.286 38.692 39.000 -0.037 0.000 1.009 379 F HN 0.009 nan 8.300 nan 0.000 0.476 380 L N 0.765 121.917 121.223 -0.118 0.000 2.079 380 L HA -0.242 4.089 4.340 -0.015 0.000 0.210 380 L C 1.967 178.783 176.870 -0.091 0.000 1.081 380 L CA 1.717 56.453 54.840 -0.173 0.000 0.752 380 L CB -1.343 40.672 42.059 -0.074 0.000 0.896 380 L HN 0.123 nan 8.230 nan 0.000 0.433 381 D N -1.064 119.311 120.400 -0.043 0.000 2.264 381 D HA -0.096 4.536 4.640 -0.015 0.000 0.208 381 D C 1.285 177.555 176.300 -0.050 0.000 0.966 381 D CA 0.402 54.386 54.000 -0.026 0.000 0.864 381 D CB 0.034 40.827 40.800 -0.012 0.000 0.933 381 D HN 0.458 nan 8.370 nan 0.000 0.499 382 Q N 0.000 119.747 119.800 -0.088 0.000 2.315 382 Q HA 0.000 4.331 4.340 -0.015 0.000 0.214 382 Q CA 0.000 55.755 55.803 -0.080 0.000 1.022 382 Q CB 0.000 28.692 28.738 -0.077 0.000 1.108 382 Q HN 0.000 nan 8.270 nan 0.000 0.481