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 3czp_1_B DATA FIRST_RESID 2 DATA SEQUENCE FESAEVGHSI DKDTYEKAVI ELREALLEAQ FELKQQARFP VIILINGIEG DATA SEQUENCE AGKGETVKLL NEWXDPRLIE VQSFLRPSDE ELERPPQWRF WRRLPPKGRT DATA SEQUENCE GIFFGNWYSQ XLYARVEGHI KEAKLDQAID AAERFERXLC DEGALLFKFW DATA SEQUENCE FHLSKKQLKE RLXXXXXXXX XXXXXXXXXX XXXXVYDRFV HYGERVLRRT DATA SEQUENCE SRDYAPWYVV EGADERYRAL TVGRILLEGL QAALATKXXX XXXXXXXXXX DATA SEQUENCE XXXDNRGLLD SLDLGQYLDK DAYKEQLAAE QARLAGLIRD KRFRQHSLVA DATA SEQUENCE VFEGNDAAGK GGAIRRVTDA LDPRQYHIVP IAAPTEEERA QPYLWRFWRH DATA SEQUENCE IPARRQFTIF DRSWYGRVLV ERIEGFCAPA DWLRAYGEIN DFEEQLSEYG DATA SEQUENCE IIVVKFWLAI DKQTQXERFK EREKTPYKRY KITEEDWRNR DKWDQYVDAV DATA SEQUENCE GDXVDRTSTE IAPWTLVEAN DKRFARVKVL RTINDAIEAA YKKDK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.725 175.800 -0.125 0.000 0.967 2 F CA 0.000 57.827 58.000 -0.289 0.000 1.383 2 F CB 0.000 38.757 39.000 -0.405 0.000 1.145 3 E N 0.214 120.484 120.200 0.116 0.000 2.204 3 E HA -0.130 4.222 4.350 0.002 0.000 0.195 3 E C 1.875 178.543 176.600 0.112 0.000 0.990 3 E CA 1.313 57.787 56.400 0.124 0.000 0.821 3 E CB -0.101 29.647 29.700 0.080 0.000 0.750 3 E HN 0.192 nan 8.360 nan 0.000 0.477 4 S N 0.786 116.537 115.700 0.085 0.000 2.368 4 S HA -0.210 4.261 4.470 0.002 0.000 0.226 4 S C 1.754 176.509 174.600 0.258 0.000 1.044 4 S CA 1.410 59.686 58.200 0.126 0.000 1.062 4 S CB -0.117 63.136 63.200 0.088 0.000 0.931 4 S HN 0.394 nan 8.310 nan 0.000 0.440 5 A N 0.257 123.223 122.820 0.245 0.000 2.503 5 A HA 0.255 4.576 4.320 0.002 0.000 0.263 5 A C 0.836 178.643 177.584 0.371 0.000 1.360 5 A CA -0.128 52.102 52.037 0.321 0.000 0.969 5 A CB -0.173 18.973 19.000 0.244 0.000 1.000 5 A HN 0.507 nan 8.150 nan 0.000 0.530 6 E N -0.638 119.730 120.200 0.280 0.000 2.660 6 E HA 0.055 4.406 4.350 0.002 0.000 0.216 6 E C 0.907 177.570 176.600 0.105 0.000 0.986 6 E CA 0.315 56.851 56.400 0.226 0.000 1.037 6 E CB 0.818 30.657 29.700 0.232 0.000 1.041 6 E HN 0.492 nan 8.360 nan 0.000 0.480 7 V N -2.323 117.620 119.914 0.048 0.000 3.646 7 V HA 0.404 4.526 4.120 0.002 0.000 0.277 7 V C 1.104 177.090 176.094 -0.180 0.000 1.274 7 V CA 0.712 62.956 62.300 -0.093 0.000 1.164 7 V CB -0.266 31.458 31.823 -0.165 0.000 0.926 7 V HN 0.265 nan 8.190 nan 0.000 0.442 8 G N -0.039 108.691 108.800 -0.116 0.000 2.131 8 G HA2 -0.246 3.715 3.960 0.002 0.000 0.223 8 G HA3 -0.246 3.715 3.960 0.002 0.000 0.223 8 G C -0.092 174.705 174.900 -0.171 0.000 0.990 8 G CA 0.106 45.142 45.100 -0.107 0.000 0.671 8 G HN 0.810 nan 8.290 nan 0.000 0.521 9 H N 0.697 119.608 119.070 -0.264 0.000 3.193 9 H HA 0.363 4.921 4.556 0.002 0.000 0.306 9 H C 0.722 175.756 175.328 -0.491 0.000 0.960 9 H CA 2.117 57.825 56.048 -0.566 0.000 1.375 9 H CB 0.567 29.562 29.762 -1.277 0.000 1.321 9 H HN 0.318 nan 8.280 nan 0.000 0.578 10 S N 2.165 117.778 115.700 -0.144 0.000 2.547 10 S HA 0.606 5.078 4.470 0.002 0.000 0.270 10 S C -1.356 173.339 174.600 0.157 0.000 1.150 10 S CA -0.750 57.472 58.200 0.038 0.000 0.850 10 S CB 1.003 64.204 63.200 0.002 0.000 1.118 10 S HN 0.505 nan 8.310 nan 0.000 0.461 11 I N 3.458 124.130 120.570 0.170 0.000 2.571 11 I HA 0.292 4.463 4.170 0.002 0.000 0.289 11 I C -0.575 175.601 176.117 0.098 0.000 1.115 11 I CA -0.765 60.636 61.300 0.169 0.000 1.045 11 I CB 1.967 40.113 38.000 0.244 0.000 1.238 11 I HN 0.743 nan 8.210 nan 0.000 0.424 12 D N 6.282 126.737 120.400 0.090 0.000 2.360 12 D HA 0.012 4.653 4.640 0.002 0.000 0.242 12 D C 0.701 177.059 176.300 0.096 0.000 1.184 12 D CA -0.387 53.653 54.000 0.067 0.000 0.930 12 D CB 1.748 42.582 40.800 0.057 0.000 1.161 12 D HN 0.558 nan 8.370 nan 0.000 0.447 13 K N 0.609 121.053 120.400 0.075 0.000 2.009 13 K HA -0.216 4.105 4.320 0.002 0.000 0.210 13 K C 1.282 177.978 176.600 0.160 0.000 1.049 13 K CA 1.798 58.154 56.287 0.116 0.000 0.929 13 K CB -0.060 32.486 32.500 0.076 0.000 0.714 13 K HN 0.349 nan 8.250 nan 0.000 0.440 14 D N -0.038 120.422 120.400 0.100 0.000 2.104 14 D HA -0.143 4.498 4.640 0.002 0.000 0.194 14 D C 1.919 178.266 176.300 0.079 0.000 0.994 14 D CA 1.763 55.809 54.000 0.077 0.000 0.830 14 D CB -0.677 40.153 40.800 0.050 0.000 0.959 14 D HN 0.310 nan 8.370 nan 0.000 0.452 15 T N -0.027 114.581 114.554 0.091 0.000 2.720 15 T HA -0.215 4.136 4.350 0.002 0.000 0.268 15 T C 1.816 176.574 174.700 0.097 0.000 1.037 15 T CA 1.203 63.352 62.100 0.081 0.000 1.144 15 T CB -0.496 68.428 68.868 0.095 0.000 0.864 15 T HN 0.256 nan 8.240 nan 0.000 0.444 16 Y N 1.691 122.001 120.300 0.017 0.000 2.200 16 Y HA -0.043 4.508 4.550 0.002 0.000 0.290 16 Y C 2.302 178.193 175.900 -0.014 0.000 1.137 16 Y CA 1.293 59.401 58.100 0.014 0.000 1.163 16 Y CB -0.170 38.321 38.460 0.051 0.000 0.988 16 Y HN 0.242 nan 8.280 nan 0.000 0.518 17 E N 0.218 120.432 120.200 0.023 0.000 2.072 17 E HA -0.196 4.156 4.350 0.002 0.000 0.190 17 E C 2.134 178.645 176.600 -0.148 0.000 0.982 17 E CA 1.074 57.417 56.400 -0.095 0.000 0.803 17 E CB -0.121 29.615 29.700 0.061 0.000 0.755 17 E HN 0.411 nan 8.360 nan 0.000 0.453 18 K N 0.996 121.344 120.400 -0.086 0.000 2.063 18 K HA -0.163 4.158 4.320 0.002 0.000 0.208 18 K C 2.139 178.646 176.600 -0.154 0.000 1.048 18 K CA 1.246 57.475 56.287 -0.096 0.000 0.928 18 K CB -0.123 32.347 32.500 -0.051 0.000 0.713 18 K HN 0.064 nan 8.250 nan 0.000 0.442 19 A N 0.581 123.295 122.820 -0.176 0.000 1.908 19 A HA -0.133 4.188 4.320 0.002 0.000 0.218 19 A C 2.232 179.608 177.584 -0.347 0.000 1.181 19 A CA 1.782 53.687 52.037 -0.220 0.000 0.627 19 A CB -0.628 18.257 19.000 -0.191 0.000 0.818 19 A HN 0.208 nan 8.150 nan 0.000 0.445 20 V N -0.065 119.557 119.914 -0.486 0.000 2.453 20 V HA -0.200 3.921 4.120 0.002 0.000 0.247 20 V C 2.372 178.148 176.094 -0.529 0.000 1.048 20 V CA 1.661 63.544 62.300 -0.696 0.000 1.049 20 V CB -0.554 30.753 31.823 -0.861 0.000 0.672 20 V HN 0.571 nan 8.190 nan 0.000 0.457 21 I N -0.140 120.226 120.570 -0.341 0.000 2.163 21 I HA -0.223 3.949 4.170 0.002 0.000 0.243 21 I C 2.589 178.572 176.117 -0.225 0.000 1.085 21 I CA 1.479 62.636 61.300 -0.239 0.000 1.347 21 I CB -0.340 37.566 38.000 -0.155 0.000 1.044 21 I HN 0.312 nan 8.210 nan 0.000 0.408 22 E N 0.284 120.357 120.200 -0.212 0.000 2.107 22 E HA -0.165 4.186 4.350 0.002 0.000 0.191 22 E C 2.069 178.546 176.600 -0.205 0.000 0.982 22 E CA 0.865 57.161 56.400 -0.173 0.000 0.809 22 E CB -0.440 29.180 29.700 -0.135 0.000 0.756 22 E HN 0.335 nan 8.360 nan 0.000 0.459 23 L N 2.057 123.103 121.223 -0.295 0.000 2.017 23 L HA -0.181 4.160 4.340 0.002 0.000 0.208 23 L C 2.502 179.181 176.870 -0.318 0.000 1.073 23 L CA 2.039 56.684 54.840 -0.325 0.000 0.745 23 L CB -0.400 41.378 42.059 -0.468 0.000 0.894 23 L HN 0.031 nan 8.230 nan 0.000 0.432 24 R N -1.202 119.036 120.500 -0.435 0.000 2.096 24 R HA -0.111 4.230 4.340 0.002 0.000 0.235 24 R C 1.842 178.062 176.300 -0.133 0.000 1.127 24 R CA 1.411 57.334 56.100 -0.294 0.000 0.968 24 R CB -0.854 29.222 30.300 -0.372 0.000 0.861 24 R HN 0.298 nan 8.270 nan 0.000 0.440 25 E N 1.335 121.452 120.200 -0.138 0.000 2.072 25 E HA -0.101 4.250 4.350 0.002 0.000 0.191 25 E C 2.172 178.733 176.600 -0.065 0.000 0.985 25 E CA 1.602 57.949 56.400 -0.088 0.000 0.801 25 E CB -0.409 29.236 29.700 -0.090 0.000 0.750 25 E HN 0.519 nan 8.360 nan 0.000 0.452 26 A N 1.007 123.780 122.820 -0.079 0.000 1.933 26 A HA -0.119 4.202 4.320 0.002 0.000 0.218 26 A C 2.393 179.964 177.584 -0.022 0.000 1.175 26 A CA 1.020 53.027 52.037 -0.049 0.000 0.628 26 A CB -0.653 18.309 19.000 -0.063 0.000 0.814 26 A HN 0.184 nan 8.150 nan 0.000 0.444 27 L N -0.828 120.377 121.223 -0.030 0.000 2.056 27 L HA -0.159 4.183 4.340 0.002 0.000 0.207 27 L C 2.551 179.443 176.870 0.036 0.000 1.078 27 L CA 0.973 55.818 54.840 0.010 0.000 0.749 27 L CB -0.510 41.565 42.059 0.026 0.000 0.901 27 L HN 0.360 nan 8.230 nan 0.000 0.433 28 L N -0.678 120.561 121.223 0.027 0.000 2.046 28 L HA -0.193 4.148 4.340 0.002 0.000 0.208 28 L C 2.787 179.698 176.870 0.069 0.000 1.077 28 L CA 1.028 55.895 54.840 0.044 0.000 0.747 28 L CB -0.454 41.614 42.059 0.014 0.000 0.896 28 L HN 0.264 nan 8.230 nan 0.000 0.432 29 E N 0.056 120.281 120.200 0.042 0.000 2.077 29 E HA -0.203 4.148 4.350 0.002 0.000 0.193 29 E C 2.280 178.963 176.600 0.138 0.000 0.989 29 E CA 1.426 57.870 56.400 0.074 0.000 0.800 29 E CB -0.230 29.487 29.700 0.029 0.000 0.746 29 E HN 0.476 nan 8.360 nan 0.000 0.452 30 A N 1.170 124.045 122.820 0.092 0.000 1.898 30 A HA -0.237 4.084 4.320 0.002 0.000 0.216 30 A C 2.190 179.823 177.584 0.081 0.000 1.181 30 A CA 1.812 53.902 52.037 0.088 0.000 0.620 30 A CB -0.576 18.467 19.000 0.072 0.000 0.819 30 A HN 0.275 nan 8.150 nan 0.000 0.442 31 Q N -1.642 118.209 119.800 0.085 0.000 2.084 31 Q HA -0.199 4.143 4.340 0.002 0.000 0.202 31 Q C 1.846 177.891 176.000 0.074 0.000 0.978 31 Q CA 1.917 57.759 55.803 0.065 0.000 0.844 31 Q CB -0.276 28.506 28.738 0.073 0.000 0.898 31 Q HN 0.675 nan 8.270 nan 0.000 0.426 32 F N 1.148 121.087 119.950 -0.019 0.000 2.186 32 F HA -0.128 4.401 4.527 0.002 0.000 0.299 32 F C 2.057 177.838 175.800 -0.032 0.000 1.090 32 F CA 1.721 59.707 58.000 -0.023 0.000 1.307 32 F CB 0.008 38.999 39.000 -0.015 0.000 1.019 32 F HN 0.151 nan 8.300 nan 0.000 0.489 33 E N 0.529 120.746 120.200 0.028 0.000 2.106 33 E HA -0.184 4.167 4.350 0.002 0.000 0.192 33 E C 2.029 178.528 176.600 -0.169 0.000 0.984 33 E CA 1.201 57.556 56.400 -0.075 0.000 0.806 33 E CB -0.546 29.186 29.700 0.053 0.000 0.750 33 E HN 0.445 nan 8.360 nan 0.000 0.458 34 L N 1.281 122.412 121.223 -0.153 0.000 1.989 34 L HA -0.189 4.153 4.340 0.002 0.000 0.211 34 L C 2.316 179.001 176.870 -0.309 0.000 1.071 34 L CA 2.243 56.920 54.840 -0.271 0.000 0.749 34 L CB -0.622 41.306 42.059 -0.218 0.000 0.890 34 L HN 0.106 nan 8.230 nan 0.000 0.431 35 K N -1.287 118.948 120.400 -0.275 0.000 2.032 35 K HA -0.237 4.085 4.320 0.002 0.000 0.209 35 K C 2.094 178.496 176.600 -0.329 0.000 1.048 35 K CA 1.786 57.903 56.287 -0.283 0.000 0.927 35 K CB -0.141 32.195 32.500 -0.274 0.000 0.712 35 K HN 0.420 nan 8.250 nan 0.000 0.441 36 Q N 0.561 120.088 119.800 -0.454 0.000 2.119 36 Q HA -0.156 4.185 4.340 0.002 0.000 0.201 36 Q C 2.115 177.982 176.000 -0.220 0.000 0.972 36 Q CA 1.463 57.039 55.803 -0.378 0.000 0.847 36 Q CB -0.136 28.324 28.738 -0.464 0.000 0.903 36 Q HN 0.515 nan 8.270 nan 0.000 0.433 37 Q N -0.169 119.508 119.800 -0.205 0.000 2.119 37 Q HA 0.023 4.364 4.340 0.002 0.000 0.201 37 Q C 0.648 176.564 176.000 -0.140 0.000 0.972 37 Q CA 0.928 56.648 55.803 -0.139 0.000 0.847 37 Q CB -0.007 28.661 28.738 -0.116 0.000 0.903 37 Q HN 0.429 nan 8.270 nan 0.000 0.433 38 A N 0.713 123.412 122.820 -0.201 0.000 2.791 38 A HA -0.279 4.042 4.320 0.002 0.000 0.292 38 A C 1.018 178.523 177.584 -0.131 0.000 1.487 38 A CA 1.480 53.414 52.037 -0.171 0.000 0.760 38 A CB -1.715 17.212 19.000 -0.122 0.000 1.031 38 A HN 0.454 nan 8.150 nan 0.000 0.503 39 R N -1.279 119.121 120.500 -0.166 0.000 2.257 39 R HA 0.508 4.849 4.340 0.002 0.000 0.195 39 R C 0.337 176.715 176.300 0.131 0.000 0.921 39 R CA 1.248 57.351 56.100 0.005 0.000 1.069 39 R CB 0.454 30.827 30.300 0.121 0.000 1.115 39 R HN 1.157 nan 8.270 nan 0.000 0.571 40 F N -1.219 118.705 119.950 -0.043 0.000 2.678 40 F HA 0.690 5.218 4.527 0.002 0.000 0.308 40 F C -3.043 172.729 175.800 -0.047 0.000 1.118 40 F CA -2.984 54.988 58.000 -0.047 0.000 0.959 40 F CB 1.205 40.179 39.000 -0.044 0.000 1.305 40 F HN -0.209 nan 8.300 nan 0.000 0.443 41 P HA 0.425 nan 4.420 nan 0.000 0.281 41 P C -1.295 176.100 177.300 0.158 0.000 1.264 41 P CA -0.515 62.608 63.100 0.038 0.000 0.824 41 P CB 2.563 34.264 31.700 0.002 0.000 1.092 42 V N 2.991 122.960 119.914 0.092 0.000 2.417 42 V HA 0.387 4.508 4.120 0.002 0.000 0.291 42 V C 0.383 176.501 176.094 0.040 0.000 1.024 42 V CA -0.507 61.882 62.300 0.149 0.000 0.861 42 V CB 1.149 33.098 31.823 0.210 0.000 0.985 42 V HN 0.366 nan 8.190 nan 0.000 0.436 43 I N 6.026 126.601 120.570 0.009 0.000 2.389 43 I HA 0.522 4.693 4.170 0.002 0.000 0.288 43 I C -0.681 175.406 176.117 -0.049 0.000 0.999 43 I CA -0.345 60.858 61.300 -0.162 0.000 1.129 43 I CB 1.826 39.678 38.000 -0.246 0.000 1.288 43 I HN 0.420 nan 8.210 nan 0.000 0.444 44 I N 7.038 127.545 120.570 -0.104 0.000 2.382 44 I HA 0.350 4.522 4.170 0.002 0.000 0.286 44 I C -0.431 175.645 176.117 -0.069 0.000 1.002 44 I CA -0.503 60.818 61.300 0.035 0.000 1.135 44 I CB 1.337 39.396 38.000 0.097 0.000 1.288 44 I HN 0.310 nan 8.210 nan 0.000 0.448 45 L N 6.563 127.745 121.223 -0.068 0.000 2.305 45 L HA 0.461 4.802 4.340 0.002 0.000 0.281 45 L C -0.368 176.547 176.870 0.074 0.000 1.085 45 L CA -0.543 54.253 54.840 -0.073 0.000 0.813 45 L CB 0.960 42.897 42.059 -0.204 0.000 1.157 45 L HN 0.419 nan 8.230 nan 0.000 0.436 46 I N 3.554 124.134 120.570 0.016 0.000 2.382 46 I HA 0.376 4.547 4.170 0.002 0.000 0.285 46 I C -0.479 175.709 176.117 0.119 0.000 1.007 46 I CA -0.272 61.045 61.300 0.029 0.000 1.142 46 I CB 1.075 38.744 38.000 -0.550 0.000 1.289 46 I HN 0.694 nan 8.210 nan 0.000 0.453 47 N N 2.895 121.779 118.700 0.307 0.000 2.831 47 N HA 0.902 5.643 4.740 0.002 0.000 0.276 47 N C 0.015 175.457 175.510 -0.114 0.000 1.416 47 N CA -0.436 52.722 53.050 0.180 0.000 0.799 47 N CB 2.424 41.113 38.487 0.336 0.000 1.554 47 N HN 0.771 nan 8.380 nan 0.000 0.541 48 G N -0.530 107.886 108.800 -0.640 0.000 2.318 48 G HA2 -0.032 3.929 3.960 0.002 0.000 0.367 48 G HA3 -0.032 3.929 3.960 0.002 0.000 0.367 48 G C -1.486 173.049 174.900 -0.610 0.000 1.260 48 G CA -1.004 43.241 45.100 -1.424 0.000 1.055 48 G HN 0.387 nan 8.290 nan 0.000 0.484 49 I N 1.176 121.483 120.570 -0.437 0.000 2.598 49 I HA 0.241 4.412 4.170 0.002 0.000 0.284 49 I C 0.967 176.999 176.117 -0.142 0.000 1.140 49 I CA -0.323 60.849 61.300 -0.213 0.000 1.420 49 I CB 0.735 38.697 38.000 -0.064 0.000 1.387 49 I HN 0.571 nan 8.210 nan 0.000 0.553 50 E N 4.237 124.353 120.200 -0.140 0.000 2.480 50 E HA 0.313 4.664 4.350 0.002 0.000 0.258 50 E C 1.050 177.615 176.600 -0.058 0.000 0.984 50 E CA 1.218 57.570 56.400 -0.080 0.000 0.930 50 E CB 0.132 29.793 29.700 -0.065 0.000 0.936 50 E HN 0.796 nan 8.360 nan 0.000 0.466 51 G N 2.913 111.681 108.800 -0.053 0.000 2.157 51 G HA2 -0.272 3.689 3.960 0.002 0.000 0.239 51 G HA3 -0.272 3.689 3.960 0.002 0.000 0.239 51 G C 0.692 175.581 174.900 -0.017 0.000 0.982 51 G CA 0.364 45.441 45.100 -0.038 0.000 0.650 51 G HN 0.770 nan 8.290 nan 0.000 0.527 52 A N -0.011 122.806 122.820 -0.005 0.000 2.379 52 A HA 0.643 4.964 4.320 0.002 0.000 0.236 52 A C 2.157 179.811 177.584 0.117 0.000 1.272 52 A CA 1.500 53.583 52.037 0.077 0.000 0.886 52 A CB -0.427 18.648 19.000 0.124 0.000 0.962 52 A HN 2.380 nan 8.150 nan 0.000 0.504 53 G N -0.153 108.627 108.800 -0.034 0.000 2.131 53 G HA2 -0.256 3.705 3.960 0.002 0.000 0.223 53 G HA3 -0.256 3.705 3.960 0.002 0.000 0.223 53 G C 0.888 175.516 174.900 -0.453 0.000 0.990 53 G CA 0.559 45.595 45.100 -0.106 0.000 0.671 53 G HN 0.490 nan 8.290 nan 0.000 0.521 54 K N -0.012 120.002 120.400 -0.643 0.000 1.987 54 K HA -0.072 4.250 4.320 0.002 0.000 0.216 54 K C 2.780 179.196 176.600 -0.306 0.000 1.051 54 K CA 1.777 57.550 56.287 -0.856 0.000 0.942 54 K CB -0.469 31.808 32.500 -0.371 0.000 0.722 54 K HN 0.408 nan 8.250 nan 0.000 0.444 55 G N 1.014 109.774 108.800 -0.067 0.000 2.408 55 G HA2 -0.232 3.729 3.960 0.002 0.000 0.217 55 G HA3 -0.232 3.729 3.960 0.002 0.000 0.217 55 G C 1.202 176.064 174.900 -0.063 0.000 1.150 55 G CA 0.737 45.842 45.100 0.008 0.000 0.776 55 G HN 0.243 nan 8.290 nan 0.000 0.542 56 E N 0.306 120.435 120.200 -0.118 0.000 2.072 56 E HA -0.034 4.317 4.350 0.002 0.000 0.191 56 E C 2.782 179.293 176.600 -0.148 0.000 0.985 56 E CA 1.541 57.872 56.400 -0.115 0.000 0.801 56 E CB -0.420 29.224 29.700 -0.094 0.000 0.750 56 E HN 0.335 nan 8.360 nan 0.000 0.452 57 T N 0.116 114.564 114.554 -0.176 0.000 2.777 57 T HA -0.098 4.253 4.350 0.002 0.000 0.266 57 T C 2.036 176.612 174.700 -0.206 0.000 1.040 57 T CA 1.077 63.066 62.100 -0.185 0.000 1.141 57 T CB -0.309 68.513 68.868 -0.077 0.000 0.868 57 T HN -0.034 nan 8.240 nan 0.000 0.444 58 V N 1.594 121.428 119.914 -0.134 0.000 2.343 58 V HA -0.176 3.945 4.120 0.002 0.000 0.247 58 V C 2.545 178.592 176.094 -0.078 0.000 1.051 58 V CA 1.591 63.855 62.300 -0.060 0.000 1.036 58 V CB -0.552 31.345 31.823 0.123 0.000 0.654 58 V HN 0.436 nan 8.190 nan 0.000 0.451 59 K N -0.191 120.159 120.400 -0.083 0.000 2.020 59 K HA -0.214 4.107 4.320 0.002 0.000 0.212 59 K C 2.223 178.698 176.600 -0.208 0.000 1.050 59 K CA 1.797 58.016 56.287 -0.115 0.000 0.929 59 K CB -0.277 32.160 32.500 -0.104 0.000 0.714 59 K HN 0.368 nan 8.250 nan 0.000 0.443 60 L N 0.967 121.996 121.223 -0.323 0.000 2.046 60 L HA -0.203 4.139 4.340 0.002 0.000 0.208 60 L C 2.251 178.643 176.870 -0.797 0.000 1.077 60 L CA 1.058 55.534 54.840 -0.607 0.000 0.747 60 L CB -0.184 41.410 42.059 -0.776 0.000 0.896 60 L HN 0.292 nan 8.230 nan 0.000 0.432 61 L N -0.637 120.256 121.223 -0.550 0.000 2.079 61 L HA -0.250 4.091 4.340 0.002 0.000 0.210 61 L C 1.989 178.781 176.870 -0.130 0.000 1.081 61 L CA 1.120 55.778 54.840 -0.303 0.000 0.752 61 L CB -0.639 41.321 42.059 -0.165 0.000 0.896 61 L HN 0.369 nan 8.230 nan 0.000 0.433 62 N N -0.262 118.364 118.700 -0.124 0.000 2.515 62 N HA -0.151 4.591 4.740 0.002 0.000 0.185 62 N C 1.592 177.078 175.510 -0.039 0.000 1.109 62 N CA 0.622 53.643 53.050 -0.049 0.000 0.903 62 N CB 0.289 38.757 38.487 -0.032 0.000 0.969 62 N HN 0.528 nan 8.380 nan 0.000 0.450 63 E N -0.529 119.615 120.200 -0.093 0.000 2.251 63 E HA -0.028 4.323 4.350 0.002 0.000 0.194 63 E C 0.180 176.855 176.600 0.126 0.000 0.964 63 E CA 0.033 56.419 56.400 -0.024 0.000 0.868 63 E CB 0.274 29.925 29.700 -0.082 0.000 0.828 63 E HN 0.046 nan 8.360 nan 0.000 0.481 67 P HA -0.069 nan 4.420 nan 0.000 0.222 67 P C 1.084 178.401 177.300 0.028 0.000 1.147 67 P CA 0.414 63.530 63.100 0.027 0.000 0.790 67 P CB 0.330 32.041 31.700 0.018 0.000 0.780 68 R N -0.339 120.179 120.500 0.029 0.000 2.241 68 R HA 0.018 4.360 4.340 0.002 0.000 0.224 68 R C 1.671 177.988 176.300 0.027 0.000 1.101 68 R CA 0.788 56.904 56.100 0.028 0.000 0.995 68 R CB -0.488 29.830 30.300 0.030 0.000 0.870 68 R HN 0.313 nan 8.270 nan 0.000 0.463 69 L N 0.242 121.482 121.223 0.028 0.000 2.959 69 L HA 0.350 4.692 4.340 0.002 0.000 0.259 69 L C -0.140 176.743 176.870 0.021 0.000 1.185 69 L CA -0.178 54.673 54.840 0.019 0.000 0.998 69 L CB 0.545 42.615 42.059 0.018 0.000 1.337 69 L HN -0.004 nan 8.230 nan 0.000 0.555 70 I N -0.259 120.329 120.570 0.031 0.000 2.582 70 I HA 0.296 4.467 4.170 0.002 0.000 0.292 70 I C -0.798 175.353 176.117 0.056 0.000 1.066 70 I CA -0.539 60.786 61.300 0.041 0.000 1.053 70 I CB 2.415 40.438 38.000 0.038 0.000 1.241 70 I HN -0.012 nan 8.210 nan 0.000 0.421 71 E N 4.959 125.208 120.200 0.082 0.000 2.187 71 E HA 0.584 4.935 4.350 0.002 0.000 0.268 71 E C -1.291 175.404 176.600 0.158 0.000 0.896 71 E CA -0.698 55.767 56.400 0.108 0.000 0.766 71 E CB 2.719 32.495 29.700 0.125 0.000 1.142 71 E HN 0.179 nan 8.360 nan 0.000 0.408 72 V N 3.627 123.631 119.914 0.150 0.000 2.417 72 V HA 0.302 4.423 4.120 0.002 0.000 0.291 72 V C -0.438 175.767 176.094 0.184 0.000 1.024 72 V CA -0.808 61.623 62.300 0.219 0.000 0.861 72 V CB 1.307 33.264 31.823 0.225 0.000 0.985 72 V HN 0.591 nan 8.190 nan 0.000 0.436 73 Q N 2.326 122.275 119.800 0.250 0.000 2.377 73 Q HA 0.630 4.971 4.340 0.002 0.000 0.271 73 Q C -0.609 175.401 176.000 0.017 0.000 1.077 73 Q CA -0.422 55.367 55.803 -0.023 0.000 0.820 73 Q CB 2.535 31.087 28.738 -0.310 0.000 1.347 73 Q HN 0.649 nan 8.270 nan 0.000 0.444 74 S N 0.667 116.245 115.700 -0.202 0.000 2.532 74 S HA 0.684 5.155 4.470 0.002 0.000 0.301 74 S C -1.014 173.350 174.600 -0.394 0.000 1.083 74 S CA -0.477 57.661 58.200 -0.104 0.000 1.025 74 S CB 0.445 63.631 63.200 -0.023 0.000 1.056 74 S HN 0.443 nan 8.310 nan 0.000 0.494 75 F N 3.936 123.949 119.950 0.105 0.000 2.963 75 F HA 0.413 4.941 4.527 0.002 0.000 0.321 75 F C 1.063 176.911 175.800 0.080 0.000 1.234 75 F CA -0.291 57.748 58.000 0.066 0.000 1.296 75 F CB -0.195 38.866 39.000 0.101 0.000 0.981 75 F HN 0.421 nan 8.300 nan 0.000 0.507 76 L N -0.042 121.265 121.223 0.140 0.000 1.988 76 L HA -0.025 4.317 4.340 0.002 0.000 0.207 76 L C 1.096 178.015 176.870 0.081 0.000 1.071 76 L CA 1.471 56.376 54.840 0.109 0.000 0.744 76 L CB -0.070 42.015 42.059 0.044 0.000 0.893 76 L HN 0.075 nan 8.230 nan 0.000 0.433 77 R N 0.778 121.303 120.500 0.042 0.000 2.312 77 R HA 0.289 4.630 4.340 0.002 0.000 0.310 77 R C -2.252 174.066 176.300 0.031 0.000 1.064 77 R CA -1.667 54.450 56.100 0.028 0.000 0.983 77 R CB 0.798 31.099 30.300 0.003 0.000 1.139 77 R HN 0.086 nan 8.270 nan 0.000 0.536 78 P HA 0.039 nan 4.420 nan 0.000 0.275 78 P C -0.154 177.169 177.300 0.038 0.000 1.228 78 P CA -0.296 62.834 63.100 0.049 0.000 0.786 78 P CB 1.224 32.955 31.700 0.052 0.000 0.927 79 S N 0.740 116.468 115.700 0.048 0.000 2.624 79 S HA 0.076 4.547 4.470 0.002 0.000 0.263 79 S C 1.173 175.795 174.600 0.036 0.000 1.287 79 S CA -0.234 57.991 58.200 0.041 0.000 0.990 79 S CB 0.455 63.688 63.200 0.055 0.000 0.950 79 S HN 0.591 nan 8.310 nan 0.000 0.561 80 D N 0.314 120.727 120.400 0.021 0.000 2.182 80 D HA -0.226 4.416 4.640 0.002 0.000 0.201 80 D C 1.363 177.656 176.300 -0.011 0.000 0.986 80 D CA 1.553 55.557 54.000 0.006 0.000 0.847 80 D CB -0.619 40.181 40.800 0.000 0.000 0.942 80 D HN 0.794 nan 8.370 nan 0.000 0.467 81 E N 0.561 120.763 120.200 0.003 0.000 2.051 81 E HA -0.167 4.184 4.350 0.002 0.000 0.192 81 E C 2.169 178.709 176.600 -0.101 0.000 0.991 81 E CA 1.218 57.594 56.400 -0.041 0.000 0.799 81 E CB -0.008 29.731 29.700 0.064 0.000 0.748 81 E HN 0.477 nan 8.360 nan 0.000 0.449 82 E N 0.411 120.671 120.200 0.099 0.000 2.077 82 E HA -0.165 4.186 4.350 0.002 0.000 0.193 82 E C 2.168 178.769 176.600 0.003 0.000 0.989 82 E CA 0.733 57.234 56.400 0.167 0.000 0.800 82 E CB -0.022 29.796 29.700 0.198 0.000 0.746 82 E HN 0.241 nan 8.360 nan 0.000 0.452 83 L N 0.952 122.175 121.223 0.001 0.000 2.217 83 L HA -0.103 4.238 4.340 0.002 0.000 0.211 83 L C 1.909 178.796 176.870 0.029 0.000 1.107 83 L CA 0.666 55.514 54.840 0.014 0.000 0.783 83 L CB -0.016 42.062 42.059 0.032 0.000 0.919 83 L HN 0.037 nan 8.230 nan 0.000 0.442 84 E N 0.294 120.477 120.200 -0.028 0.000 2.476 84 E HA 0.106 4.458 4.350 0.002 0.000 0.191 84 E C 0.203 176.766 176.600 -0.062 0.000 1.064 84 E CA 0.193 56.605 56.400 0.020 0.000 0.866 84 E CB 0.364 30.044 29.700 -0.034 0.000 0.952 84 E HN 0.439 nan 8.360 nan 0.000 0.492 85 R N 0.311 120.611 120.500 -0.334 0.000 2.892 85 R HA 0.392 4.733 4.340 0.002 0.000 0.265 85 R C -2.621 173.072 176.300 -1.011 0.000 1.025 85 R CA -2.257 53.482 56.100 -0.602 0.000 0.982 85 R CB 0.992 30.828 30.300 -0.774 0.000 1.185 85 R HN -0.185 nan 8.270 nan 0.000 0.484 86 P HA -0.050 nan 4.420 nan 0.000 0.265 86 P C -1.938 175.233 177.300 -0.215 0.000 1.187 86 P CA -0.755 61.992 63.100 -0.588 0.000 0.766 86 P CB 0.246 32.004 31.700 0.095 0.000 0.820 87 P HA -0.193 nan 4.420 nan 0.000 0.218 87 P C 1.453 178.687 177.300 -0.109 0.000 1.148 87 P CA 1.477 64.536 63.100 -0.069 0.000 0.822 87 P CB -0.034 31.686 31.700 0.034 0.000 0.784 88 Q N -1.795 117.948 119.800 -0.095 0.000 2.224 88 Q HA -0.157 4.185 4.340 0.002 0.000 0.203 88 Q C 2.006 177.822 176.000 -0.307 0.000 0.970 88 Q CA 0.887 56.552 55.803 -0.230 0.000 0.865 88 Q CB -0.527 27.980 28.738 -0.385 0.000 0.922 88 Q HN 0.194 nan 8.270 nan 0.000 0.445 89 W N 2.106 123.126 121.300 -0.466 0.000 2.321 89 W HA -0.279 4.382 4.660 0.003 0.000 0.306 89 W C 2.135 178.541 176.519 -0.187 0.000 1.217 89 W CA 2.369 59.531 57.345 -0.304 0.000 1.257 89 W CB -0.103 29.334 29.460 -0.039 0.000 1.145 89 W HN 0.132 nan 8.180 nan 0.000 0.509 90 R N -1.071 119.357 120.500 -0.120 0.000 2.152 90 R HA -0.182 4.160 4.340 0.002 0.000 0.232 90 R C 1.832 177.896 176.300 -0.395 0.000 1.117 90 R CA 1.788 57.710 56.100 -0.297 0.000 0.981 90 R CB -1.517 28.617 30.300 -0.276 0.000 0.870 90 R HN 0.208 nan 8.270 nan 0.000 0.451 91 F N 0.002 119.800 119.950 -0.254 0.000 2.187 91 F HA 0.080 4.608 4.527 0.002 0.000 0.295 91 F C 1.964 177.688 175.800 -0.125 0.000 1.091 91 F CA 0.283 58.098 58.000 -0.309 0.000 1.308 91 F CB -0.864 37.893 39.000 -0.405 0.000 1.030 91 F HN -0.074 nan 8.300 nan 0.000 0.487 92 W N 0.704 121.934 121.300 -0.115 0.000 2.338 92 W HA -0.180 4.482 4.660 0.002 0.000 0.304 92 W C 2.747 179.248 176.519 -0.030 0.000 1.212 92 W CA 1.691 58.985 57.345 -0.085 0.000 1.264 92 W CB -0.556 28.649 29.460 -0.424 0.000 1.142 92 W HN -0.116 nan 8.180 nan 0.000 0.512 93 R N 0.453 120.881 120.500 -0.120 0.000 2.127 93 R HA -0.133 4.209 4.340 0.002 0.000 0.238 93 R C 1.576 177.947 176.300 0.119 0.000 1.134 93 R CA 1.237 57.215 56.100 -0.203 0.000 0.975 93 R CB -0.043 29.892 30.300 -0.609 0.000 0.865 93 R HN -0.073 nan 8.270 nan 0.000 0.447 94 R N 0.371 120.981 120.500 0.184 0.000 2.393 94 R HA 0.191 4.533 4.340 0.002 0.000 0.244 94 R C -0.061 176.498 176.300 0.431 0.000 0.920 94 R CA -0.114 56.143 56.100 0.262 0.000 1.076 94 R CB -0.018 30.404 30.300 0.203 0.000 1.119 94 R HN 0.196 nan 8.270 nan 0.000 0.524 95 L N 4.128 125.622 121.223 0.451 0.000 2.525 95 L HA 0.075 4.417 4.340 0.002 0.000 0.278 95 L C -1.765 175.236 176.870 0.219 0.000 1.218 95 L CA -1.203 53.875 54.840 0.397 0.000 0.878 95 L CB -0.044 42.166 42.059 0.252 0.000 1.127 95 L HN -0.200 nan 8.230 nan 0.000 0.492 96 P HA 0.241 nan 4.420 nan 0.000 0.279 96 P C -2.580 174.699 177.300 -0.036 0.000 1.239 96 P CA -1.719 61.419 63.100 0.064 0.000 0.789 96 P CB 0.476 32.205 31.700 0.049 0.000 0.933 97 P HA 0.136 nan 4.420 nan 0.000 0.273 97 P C -0.187 177.045 177.300 -0.113 0.000 1.250 97 P CA -0.256 62.760 63.100 -0.140 0.000 0.793 97 P CB 0.614 32.229 31.700 -0.141 0.000 1.011 98 K N 0.196 120.523 120.400 -0.123 0.000 2.524 98 K HA 0.203 4.525 4.320 0.002 0.000 0.279 98 K C 1.310 177.814 176.600 -0.160 0.000 0.993 98 K CA 1.322 57.537 56.287 -0.120 0.000 1.030 98 K CB -0.685 31.759 32.500 -0.094 0.000 0.891 98 K HN 0.861 nan 8.250 nan 0.000 0.488 99 G N 2.198 110.853 108.800 -0.241 0.000 2.176 99 G HA2 -0.283 3.679 3.960 0.002 0.000 0.253 99 G HA3 -0.283 3.679 3.960 0.002 0.000 0.253 99 G C 0.028 174.821 174.900 -0.178 0.000 0.979 99 G CA 0.035 44.984 45.100 -0.251 0.000 0.641 99 G HN 0.579 nan 8.290 nan 0.000 0.530 100 R N -0.600 119.824 120.500 -0.128 0.000 2.912 100 R HA 0.717 5.058 4.340 0.002 0.000 0.262 100 R C -0.917 175.359 176.300 -0.040 0.000 1.057 100 R CA -0.446 55.613 56.100 -0.068 0.000 0.981 100 R CB 1.517 31.793 30.300 -0.040 0.000 1.201 100 R HN 0.117 nan 8.270 nan 0.000 0.484 101 T N 0.092 114.641 114.554 -0.007 0.000 2.841 101 T HA 0.522 4.873 4.350 0.002 0.000 0.283 101 T C -0.487 174.226 174.700 0.021 0.000 1.000 101 T CA -0.764 61.342 62.100 0.009 0.000 0.977 101 T CB 1.851 70.730 68.868 0.019 0.000 0.979 101 T HN 0.704 nan 8.240 nan 0.000 0.446 102 G N 2.158 110.949 108.800 -0.015 0.000 2.544 102 G HA2 0.680 4.641 3.960 0.002 0.000 0.313 102 G HA3 0.680 4.641 3.960 0.002 0.000 0.313 102 G C -0.804 174.020 174.900 -0.127 0.000 1.316 102 G CA -0.634 44.469 45.100 0.006 0.000 0.944 102 G HN 0.750 nan 8.290 nan 0.000 0.489 103 I N 2.285 122.901 120.570 0.076 0.000 2.339 103 I HA 0.345 4.517 4.170 0.002 0.000 0.290 103 I C -0.934 175.407 176.117 0.372 0.000 0.994 103 I CA -0.682 60.659 61.300 0.069 0.000 1.191 103 I CB 1.611 39.638 38.000 0.045 0.000 1.343 103 I HN 0.193 nan 8.210 nan 0.000 0.458 104 F N 6.250 126.245 119.950 0.075 0.000 2.375 104 F HA 0.474 5.002 4.527 0.002 0.000 0.361 104 F C -0.038 175.818 175.800 0.092 0.000 1.117 104 F CA -1.369 56.761 58.000 0.216 0.000 1.037 104 F CB 0.524 39.654 39.000 0.217 0.000 1.192 104 F HN 0.208 nan 8.300 nan 0.000 0.452 105 F N 0.360 120.510 119.950 0.333 0.000 2.370 105 F HA 0.507 5.035 4.527 0.002 0.000 0.319 105 F C 1.354 177.342 175.800 0.313 0.000 1.129 105 F CA -0.116 58.022 58.000 0.230 0.000 1.109 105 F CB 0.963 40.039 39.000 0.126 0.000 1.262 105 F HN 0.677 nan 8.300 nan 0.000 0.534 106 G N 1.472 110.550 108.800 0.463 0.000 2.305 106 G HA2 -0.342 3.619 3.960 0.002 0.000 0.287 106 G HA3 -0.342 3.619 3.960 0.002 0.000 0.287 106 G C -0.245 174.932 174.900 0.462 0.000 1.036 106 G CA 0.442 45.804 45.100 0.437 0.000 0.887 106 G HN 0.888 nan 8.290 nan 0.000 0.505 107 N N -1.103 117.742 118.700 0.242 0.000 2.452 107 N HA 0.502 5.243 4.740 0.002 0.000 0.296 107 N C 1.432 176.870 175.510 -0.119 0.000 1.304 107 N CA -0.042 52.931 53.050 -0.129 0.000 0.956 107 N CB -0.244 37.868 38.487 -0.624 0.000 1.106 107 N HN 0.420 nan 8.380 nan 0.000 0.555 108 W N -2.935 118.083 121.300 -0.469 0.000 2.392 108 W HA 0.035 4.696 4.660 0.002 0.000 0.279 108 W C 1.174 177.580 176.519 -0.189 0.000 1.225 108 W CA 0.113 57.215 57.345 -0.404 0.000 1.233 108 W CB -0.892 28.128 29.460 -0.734 0.000 1.122 108 W HN 0.367 nan 8.180 nan 0.000 0.561 109 Y N 1.899 122.199 120.300 -0.000 0.000 2.220 109 Y HA -0.191 4.361 4.550 0.002 0.000 0.291 109 Y C 2.805 178.790 175.900 0.142 0.000 1.129 109 Y CA 1.934 60.120 58.100 0.142 0.000 1.161 109 Y CB -1.067 37.532 38.460 0.233 0.000 0.997 109 Y HN -0.059 nan 8.280 nan 0.000 0.522 110 S N -0.225 115.652 115.700 0.294 0.000 2.368 110 S HA -0.172 4.299 4.470 0.002 0.000 0.225 110 S C 1.053 175.850 174.600 0.329 0.000 1.030 110 S CA 0.666 59.043 58.200 0.295 0.000 0.999 110 S CB -0.501 62.910 63.200 0.352 0.000 0.844 110 S HN 0.437 nan 8.310 nan 0.000 0.459 114 Y N 1.070 121.504 120.300 0.223 0.000 2.373 114 Y HA 0.058 4.609 4.550 0.002 0.000 0.293 114 Y C 2.443 178.436 175.900 0.155 0.000 1.129 114 Y CA 1.270 59.514 58.100 0.241 0.000 1.226 114 Y CB -0.336 38.278 38.460 0.256 0.000 1.000 114 Y HN 0.236 nan 8.280 nan 0.000 0.549 115 A N -0.137 122.856 122.820 0.288 0.000 1.930 115 A HA -0.171 4.150 4.320 0.002 0.000 0.217 115 A C 2.249 179.870 177.584 0.062 0.000 1.175 115 A CA 1.723 53.896 52.037 0.228 0.000 0.627 115 A CB -0.433 18.695 19.000 0.212 0.000 0.815 115 A HN 0.313 nan 8.150 nan 0.000 0.443 116 R N -0.284 120.203 120.500 -0.022 0.000 2.073 116 R HA -0.029 4.312 4.340 0.002 0.000 0.229 116 R C 1.775 177.965 176.300 -0.183 0.000 1.120 116 R CA 1.935 57.909 56.100 -0.209 0.000 0.967 116 R CB -0.845 29.174 30.300 -0.468 0.000 0.862 116 R HN 0.230 nan 8.270 nan 0.000 0.436 117 V N 0.945 120.850 119.914 -0.014 0.000 2.427 117 V HA -0.130 3.992 4.120 0.002 0.000 0.248 117 V C 1.727 177.885 176.094 0.107 0.000 1.051 117 V CA 1.953 64.352 62.300 0.165 0.000 1.048 117 V CB -0.424 31.614 31.823 0.359 0.000 0.666 117 V HN 0.399 nan 8.190 nan 0.000 0.456 118 E N -0.339 119.876 120.200 0.024 0.000 2.502 118 E HA 0.130 4.481 4.350 0.002 0.000 0.194 118 E C 1.655 177.981 176.600 -0.458 0.000 1.062 118 E CA 0.543 56.830 56.400 -0.187 0.000 0.867 118 E CB 0.115 29.689 29.700 -0.210 0.000 0.888 118 E HN 0.669 nan 8.360 nan 0.000 0.510 119 G N 1.257 109.887 108.800 -0.284 0.000 2.136 119 G HA2 -0.309 3.652 3.960 0.002 0.000 0.242 119 G HA3 -0.309 3.652 3.960 0.002 0.000 0.242 119 G C 0.319 175.133 174.900 -0.144 0.000 0.989 119 G CA 0.589 45.579 45.100 -0.183 0.000 0.682 119 G HN 0.503 nan 8.290 nan 0.000 0.522 120 H N -0.334 118.765 119.070 0.048 0.000 2.548 120 H HA 0.449 5.006 4.556 0.002 0.000 0.265 120 H C 1.369 176.717 175.328 0.035 0.000 0.969 120 H CA 0.765 56.840 56.048 0.045 0.000 1.155 120 H CB 0.332 30.128 29.762 0.057 0.000 1.394 120 H HN 0.778 nan 8.280 nan 0.000 0.570 121 I N -2.743 117.881 120.570 0.090 0.000 2.894 121 I HA 0.438 4.609 4.170 0.002 0.000 0.302 121 I C -1.056 175.063 176.117 0.003 0.000 1.188 121 I CA -1.390 59.942 61.300 0.054 0.000 1.014 121 I CB 2.738 40.773 38.000 0.058 0.000 1.242 121 I HN -0.231 nan 8.210 nan 0.000 0.430 122 K N 2.160 122.569 120.400 0.014 0.000 2.127 122 K HA 0.220 4.541 4.320 0.002 0.000 0.240 122 K C 0.513 177.111 176.600 -0.003 0.000 1.024 122 K CA -0.408 55.885 56.287 0.010 0.000 0.918 122 K CB 1.038 33.555 32.500 0.028 0.000 1.108 122 K HN 0.683 nan 8.250 nan 0.000 0.485 123 E N 1.081 121.292 120.200 0.019 0.000 2.038 123 E HA -0.220 4.131 4.350 0.002 0.000 0.195 123 E C 1.770 178.390 176.600 0.033 0.000 1.000 123 E CA 2.038 58.459 56.400 0.035 0.000 0.803 123 E CB -0.260 29.491 29.700 0.084 0.000 0.750 123 E HN 0.661 nan 8.360 nan 0.000 0.448 124 A N 0.791 123.633 122.820 0.037 0.000 1.903 124 A HA -0.335 3.986 4.320 0.002 0.000 0.219 124 A C 2.187 179.792 177.584 0.035 0.000 1.191 124 A CA 2.370 54.429 52.037 0.037 0.000 0.638 124 A CB -0.732 18.290 19.000 0.036 0.000 0.823 124 A HN 0.260 nan 8.150 nan 0.000 0.451 125 K N -0.969 119.450 120.400 0.032 0.000 2.148 125 K HA -0.095 4.226 4.320 0.002 0.000 0.204 125 K C 1.840 178.461 176.600 0.034 0.000 1.050 125 K CA 1.249 57.558 56.287 0.036 0.000 0.942 125 K CB -0.248 32.276 32.500 0.040 0.000 0.724 125 K HN 0.365 nan 8.250 nan 0.000 0.446 126 L N 1.484 122.717 121.223 0.017 0.000 2.027 126 L HA -0.160 4.181 4.340 0.002 0.000 0.206 126 L C 1.350 178.243 176.870 0.039 0.000 1.074 126 L CA 1.976 56.825 54.840 0.015 0.000 0.745 126 L CB -0.663 41.374 42.059 -0.037 0.000 0.898 126 L HN 0.173 nan 8.230 nan 0.000 0.433 127 D N -0.495 119.929 120.400 0.040 0.000 2.133 127 D HA -0.245 4.397 4.640 0.002 0.000 0.195 127 D C 2.188 178.519 176.300 0.052 0.000 0.997 127 D CA 1.545 55.574 54.000 0.047 0.000 0.840 127 D CB -0.099 40.727 40.800 0.043 0.000 0.947 127 D HN 0.565 nan 8.370 nan 0.000 0.452 128 Q N 0.108 119.938 119.800 0.050 0.000 2.084 128 Q HA -0.061 4.280 4.340 0.002 0.000 0.202 128 Q C 2.235 178.267 176.000 0.054 0.000 0.978 128 Q CA 1.493 57.328 55.803 0.052 0.000 0.844 128 Q CB -0.123 28.645 28.738 0.051 0.000 0.898 128 Q HN 0.246 nan 8.270 nan 0.000 0.426 129 A N 0.666 123.518 122.820 0.054 0.000 1.930 129 A HA -0.143 4.179 4.320 0.002 0.000 0.217 129 A C 2.022 179.644 177.584 0.063 0.000 1.175 129 A CA 0.985 53.052 52.037 0.051 0.000 0.627 129 A CB -0.538 18.498 19.000 0.060 0.000 0.815 129 A HN 0.299 nan 8.150 nan 0.000 0.443 130 I N -0.194 120.429 120.570 0.088 0.000 2.179 130 I HA -0.223 3.948 4.170 0.002 0.000 0.242 130 I C 1.719 177.907 176.117 0.117 0.000 1.088 130 I CA 1.517 62.895 61.300 0.130 0.000 1.357 130 I CB -0.358 37.712 38.000 0.116 0.000 1.051 130 I HN 0.200 nan 8.210 nan 0.000 0.409 131 D N 0.799 121.251 120.400 0.087 0.000 2.183 131 D HA -0.049 4.592 4.640 0.002 0.000 0.203 131 D C 2.219 178.566 176.300 0.079 0.000 0.969 131 D CA 1.215 55.265 54.000 0.083 0.000 0.842 131 D CB -0.068 40.774 40.800 0.069 0.000 0.957 131 D HN 0.304 nan 8.370 nan 0.000 0.484 132 A N 0.979 123.834 122.820 0.059 0.000 1.898 132 A HA -0.010 4.311 4.320 0.002 0.000 0.216 132 A C 2.294 179.884 177.584 0.009 0.000 1.181 132 A CA 1.927 53.986 52.037 0.037 0.000 0.620 132 A CB -0.682 18.322 19.000 0.007 0.000 0.819 132 A HN 0.213 nan 8.150 nan 0.000 0.442 133 A N -0.551 122.260 122.820 -0.015 0.000 1.940 133 A HA -0.193 4.128 4.320 0.002 0.000 0.219 133 A C 2.086 179.739 177.584 0.116 0.000 1.176 133 A CA 1.880 53.893 52.037 -0.040 0.000 0.631 133 A CB -0.433 18.579 19.000 0.020 0.000 0.814 133 A HN 0.505 nan 8.150 nan 0.000 0.446 134 E N 0.297 120.590 120.200 0.154 0.000 2.072 134 E HA -0.158 4.193 4.350 0.002 0.000 0.191 134 E C 2.250 178.944 176.600 0.156 0.000 0.985 134 E CA 1.035 57.548 56.400 0.188 0.000 0.801 134 E CB -0.235 29.566 29.700 0.170 0.000 0.750 134 E HN 0.646 nan 8.360 nan 0.000 0.452 135 R N -0.648 119.925 120.500 0.122 0.000 2.092 135 R HA -0.117 4.224 4.340 0.002 0.000 0.231 135 R C 2.407 178.769 176.300 0.104 0.000 1.119 135 R CA 1.292 57.454 56.100 0.102 0.000 0.970 135 R CB -0.503 29.865 30.300 0.113 0.000 0.864 135 R HN 0.160 nan 8.270 nan 0.000 0.440 136 F N 2.320 122.220 119.950 -0.083 0.000 2.075 136 F HA -0.180 4.349 4.527 0.003 0.000 0.297 136 F C 1.909 177.594 175.800 -0.191 0.000 1.113 136 F CA 1.660 59.547 58.000 -0.188 0.000 1.218 136 F CB -0.183 38.564 39.000 -0.422 0.000 0.984 136 F HN -0.052 nan 8.300 nan 0.000 0.472 137 E N 0.020 120.130 120.200 -0.150 0.000 2.110 137 E HA -0.178 4.173 4.350 0.002 0.000 0.193 137 E C 1.431 177.957 176.600 -0.123 0.000 0.988 137 E CA 0.489 56.803 56.400 -0.143 0.000 0.804 137 E CB -0.199 29.581 29.700 0.133 0.000 0.745 137 E HN 0.280 nan 8.360 nan 0.000 0.458 141 C N 0.685 119.846 119.300 -0.233 0.000 2.457 141 C HA -0.075 4.386 4.460 0.002 0.000 0.278 141 C C 2.206 177.070 174.990 -0.211 0.000 1.309 141 C CA 0.940 59.833 59.018 -0.208 0.000 1.735 141 C CB -0.525 27.093 27.740 -0.204 0.000 1.992 141 C HN 0.495 nan 8.230 nan 0.000 0.493 142 D N 0.666 120.928 120.400 -0.230 0.000 2.178 142 D HA -0.093 4.549 4.640 0.002 0.000 0.201 142 D C 2.136 178.370 176.300 -0.110 0.000 0.980 142 D CA 1.019 54.913 54.000 -0.176 0.000 0.842 142 D CB -0.413 40.289 40.800 -0.163 0.000 0.948 142 D HN 0.506 nan 8.370 nan 0.000 0.472 143 E N -0.553 119.595 120.200 -0.086 0.000 2.427 143 E HA 0.028 4.380 4.350 0.002 0.000 0.196 143 E C 1.402 177.985 176.600 -0.030 0.000 1.028 143 E CA 0.768 57.151 56.400 -0.028 0.000 0.864 143 E CB 0.588 30.297 29.700 0.015 0.000 0.813 143 E HN 0.396 nan 8.360 nan 0.000 0.514 144 G N 0.316 109.073 108.800 -0.071 0.000 2.318 144 G HA2 -0.168 3.794 3.960 0.002 0.000 0.172 144 G HA3 -0.168 3.794 3.960 0.002 0.000 0.172 144 G C 0.455 175.310 174.900 -0.075 0.000 1.002 144 G CA -0.087 44.971 45.100 -0.070 0.000 0.697 144 G HN 0.434 nan 8.290 nan 0.000 0.483 145 A N 0.438 123.216 122.820 -0.071 0.000 2.540 145 A HA 0.567 4.888 4.320 0.002 0.000 0.239 145 A C 0.279 177.795 177.584 -0.113 0.000 1.061 145 A CA 0.443 52.451 52.037 -0.048 0.000 0.758 145 A CB 0.552 19.490 19.000 -0.103 0.000 0.991 145 A HN 1.395 nan 8.150 nan 0.000 0.502 146 L N 3.376 124.573 121.223 -0.043 0.000 2.261 146 L HA 0.555 4.896 4.340 0.002 0.000 0.289 146 L C -0.683 176.078 176.870 -0.182 0.000 1.059 146 L CA -0.317 54.426 54.840 -0.162 0.000 0.816 146 L CB 0.838 42.886 42.059 -0.019 0.000 1.191 146 L HN 0.622 nan 8.230 nan 0.000 0.431 147 L N 6.043 127.075 121.223 -0.319 0.000 2.313 147 L HA 0.639 4.980 4.340 0.002 0.000 0.283 147 L C -1.434 175.183 176.870 -0.422 0.000 1.013 147 L CA 0.100 54.788 54.840 -0.253 0.000 0.816 147 L CB 1.078 43.036 42.059 -0.168 0.000 1.236 147 L HN 0.430 nan 8.230 nan 0.000 0.419 148 F N 3.977 123.821 119.950 -0.176 0.000 2.507 148 F HA 0.584 5.112 4.527 0.002 0.000 0.325 148 F C -0.067 175.465 175.800 -0.447 0.000 1.116 148 F CA -0.617 57.213 58.000 -0.282 0.000 0.930 148 F CB 1.934 40.794 39.000 -0.234 0.000 1.146 148 F HN 0.268 nan 8.300 nan 0.000 0.447 149 K N 3.938 124.048 120.400 -0.483 0.000 2.502 149 K HA 0.499 4.821 4.320 0.002 0.000 0.254 149 K C -1.683 174.647 176.600 -0.450 0.000 0.947 149 K CA -0.600 55.258 56.287 -0.716 0.000 0.834 149 K CB 1.827 33.353 32.500 -1.623 0.000 1.112 149 K HN 0.346 nan 8.250 nan 0.000 0.427 150 F N 2.513 122.582 119.950 0.199 0.000 2.411 150 F HA 0.268 4.796 4.527 0.002 0.000 0.352 150 F C -0.148 176.013 175.800 0.602 0.000 1.123 150 F CA -0.753 57.450 58.000 0.339 0.000 1.044 150 F CB 0.980 40.066 39.000 0.143 0.000 1.135 150 F HN 0.473 nan 8.300 nan 0.000 0.461 151 W N 6.617 128.249 121.300 0.555 0.000 2.314 151 W HA 0.438 5.099 4.660 0.002 0.000 0.310 151 W C -1.816 174.829 176.519 0.209 0.000 1.075 151 W CA -1.338 56.224 57.345 0.363 0.000 1.253 151 W CB 0.793 30.322 29.460 0.115 0.000 1.238 151 W HN 0.361 nan 8.180 nan 0.000 0.440 152 F N 5.310 125.261 119.950 0.002 0.000 2.411 152 F HA 0.132 4.660 4.527 0.002 0.000 0.355 152 F C 0.290 176.105 175.800 0.026 0.000 1.117 152 F CA -0.148 57.893 58.000 0.068 0.000 1.139 152 F CB 0.711 39.708 39.000 -0.006 0.000 1.120 152 F HN 0.304 nan 8.300 nan 0.000 0.493 153 H N 3.874 123.096 119.070 0.253 0.000 2.538 153 H HA 0.703 5.261 4.556 0.002 0.000 0.353 153 H C -1.344 174.108 175.328 0.207 0.000 1.109 153 H CA -0.597 55.607 56.048 0.261 0.000 1.192 153 H CB 1.180 31.158 29.762 0.359 0.000 1.555 153 H HN 0.561 nan 8.280 nan 0.000 0.518 154 L N 2.884 123.892 121.223 -0.358 0.000 2.341 154 L HA 0.454 4.796 4.340 0.002 0.000 0.267 154 L C 0.132 176.665 176.870 -0.561 0.000 1.009 154 L CA -1.075 53.587 54.840 -0.296 0.000 0.819 154 L CB 2.113 44.116 42.059 -0.093 0.000 1.323 154 L HN 0.755 nan 8.230 nan 0.000 0.425 155 S N 0.110 115.675 115.700 -0.226 0.000 2.624 155 S HA 0.181 4.652 4.470 0.002 0.000 0.263 155 S C 0.858 175.306 174.600 -0.254 0.000 1.287 155 S CA -0.554 57.611 58.200 -0.059 0.000 0.990 155 S CB 1.405 64.635 63.200 0.050 0.000 0.950 155 S HN 0.715 nan 8.310 nan 0.000 0.561 156 K N 0.963 121.089 120.400 -0.458 0.000 2.044 156 K HA -0.166 4.155 4.320 0.002 0.000 0.210 156 K C 1.870 178.236 176.600 -0.389 0.000 1.049 156 K CA 1.552 57.340 56.287 -0.832 0.000 0.927 156 K CB -0.280 31.880 32.500 -0.568 0.000 0.713 156 K HN 0.607 nan 8.250 nan 0.000 0.443 157 K N 0.251 120.527 120.400 -0.207 0.000 2.155 157 K HA -0.134 4.187 4.320 0.002 0.000 0.203 157 K C 2.261 178.799 176.600 -0.102 0.000 1.052 157 K CA 1.195 57.408 56.287 -0.124 0.000 0.948 157 K CB -0.007 32.451 32.500 -0.070 0.000 0.728 157 K HN 0.321 nan 8.250 nan 0.000 0.448 158 Q N 0.545 120.288 119.800 -0.096 0.000 2.119 158 Q HA -0.128 4.213 4.340 0.002 0.000 0.201 158 Q C 2.077 178.030 176.000 -0.078 0.000 0.972 158 Q CA 0.801 56.564 55.803 -0.067 0.000 0.847 158 Q CB -0.049 28.662 28.738 -0.046 0.000 0.903 158 Q HN 0.119 nan 8.270 nan 0.000 0.433 159 L N 1.284 122.434 121.223 -0.122 0.000 2.027 159 L HA -0.163 4.178 4.340 0.002 0.000 0.206 159 L C 1.763 178.581 176.870 -0.088 0.000 1.074 159 L CA 1.851 56.629 54.840 -0.103 0.000 0.745 159 L CB -0.278 41.699 42.059 -0.136 0.000 0.898 159 L HN -0.019 nan 8.230 nan 0.000 0.433 160 K N -0.363 119.971 120.400 -0.110 0.000 2.103 160 K HA -0.203 4.118 4.320 0.002 0.000 0.207 160 K C 1.843 178.410 176.600 -0.056 0.000 1.048 160 K CA 1.893 58.131 56.287 -0.081 0.000 0.930 160 K CB -0.175 32.272 32.500 -0.087 0.000 0.716 160 K HN 0.479 nan 8.250 nan 0.000 0.444 161 E N 0.450 120.618 120.200 -0.053 0.000 2.418 161 E HA -0.072 4.280 4.350 0.002 0.000 0.197 161 E C 0.280 176.861 176.600 -0.031 0.000 1.026 161 E CA 0.164 56.541 56.400 -0.038 0.000 0.862 161 E CB 0.140 29.819 29.700 -0.035 0.000 0.799 161 E HN 0.161 nan 8.360 nan 0.000 0.518 162 R N 1.639 122.119 120.500 -0.033 0.000 4.886 162 R HA 0.096 4.437 4.340 0.002 0.000 0.181 162 R C -0.085 176.199 176.300 -0.027 0.000 1.989 162 R CA 0.020 56.103 56.100 -0.028 0.000 1.623 162 R CB -0.989 29.294 30.300 -0.028 0.000 1.383 162 R HN 0.088 nan 8.270 nan 0.000 0.847 187 Y N 2.392 122.763 120.300 0.119 0.000 2.114 187 Y HA -0.326 4.226 4.550 0.002 0.000 0.282 187 Y C 2.007 178.034 175.900 0.211 0.000 1.165 187 Y CA 2.924 61.109 58.100 0.142 0.000 1.148 187 Y CB 0.010 38.511 38.460 0.069 0.000 0.972 187 Y HN 0.466 nan 8.280 nan 0.000 0.504 188 D N -0.513 120.114 120.400 0.378 0.000 2.078 188 D HA -0.198 4.443 4.640 0.002 0.000 0.193 188 D C 2.244 178.634 176.300 0.151 0.000 0.990 188 D CA 2.192 56.361 54.000 0.283 0.000 0.827 188 D CB -0.343 40.582 40.800 0.209 0.000 0.975 188 D HN 0.548 nan 8.370 nan 0.000 0.451 189 R N -0.166 120.424 120.500 0.150 0.000 2.189 189 R HA -0.045 4.296 4.340 0.002 0.000 0.223 189 R C 2.049 178.499 176.300 0.250 0.000 1.092 189 R CA 0.693 56.867 56.100 0.124 0.000 0.989 189 R CB -0.785 29.625 30.300 0.184 0.000 0.876 189 R HN 0.183 nan 8.270 nan 0.000 0.457 190 F N 2.361 122.375 119.950 0.106 0.000 2.146 190 F HA -0.154 4.375 4.527 0.002 0.000 0.298 190 F C 2.102 177.918 175.800 0.026 0.000 1.096 190 F CA 1.683 59.727 58.000 0.073 0.000 1.275 190 F CB 0.028 39.019 39.000 -0.015 0.000 1.008 190 F HN -0.058 nan 8.300 nan 0.000 0.480 191 V N -1.974 117.956 119.914 0.026 0.000 2.719 191 V HA -0.178 3.943 4.120 0.002 0.000 0.252 191 V C 2.540 178.641 176.094 0.012 0.000 1.065 191 V CA 2.021 64.281 62.300 -0.066 0.000 1.086 191 V CB -1.197 30.494 31.823 -0.219 0.000 0.700 191 V HN 0.538 nan 8.190 nan 0.000 0.467 192 H N -0.106 118.900 119.070 -0.106 0.000 2.290 192 H HA -0.196 4.361 4.556 0.002 0.000 0.298 192 H C 2.218 177.380 175.328 -0.276 0.000 1.087 192 H CA 2.818 58.736 56.048 -0.218 0.000 1.291 192 H CB -0.261 29.282 29.762 -0.365 0.000 1.369 192 H HN 0.505 nan 8.280 nan 0.000 0.492 193 Y N 0.416 120.653 120.300 -0.106 0.000 2.263 193 Y HA -0.012 4.540 4.550 0.002 0.000 0.292 193 Y C 3.026 178.756 175.900 -0.283 0.000 1.130 193 Y CA 0.934 58.915 58.100 -0.199 0.000 1.179 193 Y CB -0.868 37.546 38.460 -0.077 0.000 0.998 193 Y HN 0.318 nan 8.280 nan 0.000 0.532 194 G N -0.207 108.468 108.800 -0.208 0.000 2.476 194 G HA2 -0.352 3.609 3.960 0.002 0.000 0.218 194 G HA3 -0.352 3.609 3.960 0.002 0.000 0.218 194 G C 1.581 176.209 174.900 -0.453 0.000 1.164 194 G CA 1.220 46.086 45.100 -0.389 0.000 0.768 194 G HN 0.437 nan 8.290 nan 0.000 0.560 195 E N -0.103 119.910 120.200 -0.313 0.000 2.130 195 E HA -0.221 4.130 4.350 0.002 0.000 0.196 195 E C 2.469 178.799 176.600 -0.450 0.000 0.998 195 E CA 1.323 57.416 56.400 -0.511 0.000 0.806 195 E CB -0.105 29.362 29.700 -0.388 0.000 0.738 195 E HN 0.493 nan 8.360 nan 0.000 0.459 196 R N -0.262 120.037 120.500 -0.335 0.000 2.075 196 R HA -0.110 4.232 4.340 0.002 0.000 0.232 196 R C 2.165 178.356 176.300 -0.182 0.000 1.126 196 R CA 1.423 57.381 56.100 -0.236 0.000 0.963 196 R CB -0.104 30.097 30.300 -0.164 0.000 0.858 196 R HN 0.071 nan 8.270 nan 0.000 0.435 197 V N 1.166 120.976 119.914 -0.173 0.000 2.261 197 V HA -0.231 3.890 4.120 0.002 0.000 0.246 197 V C 2.282 178.268 176.094 -0.180 0.000 1.047 197 V CA 1.428 63.677 62.300 -0.085 0.000 1.015 197 V CB -0.523 31.286 31.823 -0.024 0.000 0.642 197 V HN 0.230 nan 8.190 nan 0.000 0.446 198 L N -0.281 120.649 121.223 -0.489 0.000 2.046 198 L HA -0.127 4.214 4.340 0.002 0.000 0.208 198 L C 2.595 179.254 176.870 -0.352 0.000 1.077 198 L CA 1.824 56.243 54.840 -0.700 0.000 0.747 198 L CB -0.921 40.501 42.059 -1.063 0.000 0.896 198 L HN 0.199 nan 8.230 nan 0.000 0.432 199 R N -0.843 119.451 120.500 -0.343 0.000 2.103 199 R HA -0.145 4.196 4.340 0.002 0.000 0.242 199 R C 2.054 178.279 176.300 -0.125 0.000 1.142 199 R CA 1.447 57.405 56.100 -0.237 0.000 0.960 199 R CB -0.222 29.937 30.300 -0.235 0.000 0.858 199 R HN 0.338 nan 8.270 nan 0.000 0.439 200 R N -0.610 119.845 120.500 -0.074 0.000 2.334 200 R HA 0.031 4.372 4.340 0.002 0.000 0.216 200 R C 0.950 177.284 176.300 0.057 0.000 0.905 200 R CA 1.059 57.154 56.100 -0.009 0.000 1.064 200 R CB 0.712 31.016 30.300 0.008 0.000 1.046 200 R HN 0.281 nan 8.270 nan 0.000 0.508 201 T N -4.130 110.486 114.554 0.104 0.000 3.111 201 T HA 0.146 4.497 4.350 0.002 0.000 0.284 201 T C 0.409 175.176 174.700 0.112 0.000 0.983 201 T CA -0.334 61.882 62.100 0.193 0.000 0.900 201 T CB 0.725 69.865 68.868 0.455 0.000 1.132 201 T HN -0.160 nan 8.240 nan 0.000 0.531 202 S N 2.094 117.830 115.700 0.061 0.000 2.411 202 S HA 0.584 5.055 4.470 0.002 0.000 0.294 202 S C -0.407 174.068 174.600 -0.209 0.000 1.115 202 S CA -0.707 57.457 58.200 -0.061 0.000 1.071 202 S CB 0.002 63.178 63.200 -0.040 0.000 0.967 202 S HN 0.272 nan 8.310 nan 0.000 0.488 203 R N 2.908 123.177 120.500 -0.386 0.000 2.807 203 R HA 0.312 4.653 4.340 0.002 0.000 0.276 203 R C 0.194 176.186 176.300 -0.513 0.000 0.979 203 R CA -0.795 54.997 56.100 -0.515 0.000 0.928 203 R CB 0.940 30.639 30.300 -1.002 0.000 1.191 203 R HN 0.523 nan 8.270 nan 0.000 0.471 204 D N 0.819 121.017 120.400 -0.337 0.000 2.182 204 D HA -0.169 4.472 4.640 0.002 0.000 0.201 204 D C 1.651 177.832 176.300 -0.198 0.000 0.986 204 D CA 1.712 55.587 54.000 -0.208 0.000 0.847 204 D CB 0.059 40.804 40.800 -0.093 0.000 0.942 204 D HN 0.588 nan 8.370 nan 0.000 0.467 205 Y N -0.357 119.864 120.300 -0.133 0.000 2.457 205 Y HA 0.429 4.980 4.550 0.002 0.000 0.292 205 Y C 0.512 176.291 175.900 -0.203 0.000 1.125 205 Y CA 0.252 58.259 58.100 -0.155 0.000 1.254 205 Y CB 0.028 38.409 38.460 -0.133 0.000 1.012 205 Y HN -0.097 nan 8.280 nan 0.000 0.555 206 A N 1.251 123.727 122.820 -0.575 0.000 3.158 206 A HA 0.492 4.813 4.320 0.002 0.000 0.302 206 A C -3.112 174.142 177.584 -0.551 0.000 1.162 206 A CA -1.302 50.461 52.037 -0.458 0.000 0.824 206 A CB 0.180 19.007 19.000 -0.288 0.000 1.322 206 A HN 0.075 nan 8.150 nan 0.000 0.510 207 P HA 0.310 nan 4.420 nan 0.000 0.277 207 P C -0.621 176.236 177.300 -0.738 0.000 1.240 207 P CA -0.176 62.555 63.100 -0.616 0.000 0.798 207 P CB 0.498 31.777 31.700 -0.701 0.000 0.979 208 W N 1.273 122.235 121.300 -0.564 0.000 2.287 208 W HA 0.276 4.937 4.660 0.002 0.000 0.313 208 W C -0.260 175.933 176.519 -0.544 0.000 1.267 208 W CA 0.123 57.192 57.345 -0.461 0.000 1.201 208 W CB 0.436 29.708 29.460 -0.313 0.000 1.196 208 W HN 0.313 nan 8.180 nan 0.000 0.536 209 Y N 3.084 123.462 120.300 0.129 0.000 2.417 209 Y HA 0.362 4.914 4.550 0.002 0.000 0.336 209 Y C 0.126 176.179 175.900 0.255 0.000 0.961 209 Y CA -1.106 57.067 58.100 0.121 0.000 1.215 209 Y CB 0.419 38.906 38.460 0.045 0.000 1.120 209 Y HN -0.048 nan 8.280 nan 0.000 0.499 210 V N 5.382 125.480 119.914 0.306 0.000 2.405 210 V HA 0.201 4.322 4.120 0.002 0.000 0.264 210 V C -0.047 176.201 176.094 0.256 0.000 1.048 210 V CA -0.574 61.909 62.300 0.305 0.000 0.966 210 V CB 0.364 32.292 31.823 0.174 0.000 1.015 210 V HN 0.463 nan 8.190 nan 0.000 0.477 211 V N 4.666 124.714 119.914 0.223 0.000 2.378 211 V HA 0.323 4.445 4.120 0.002 0.000 0.288 211 V C 0.256 176.481 176.094 0.219 0.000 1.016 211 V CA -0.743 61.632 62.300 0.125 0.000 0.840 211 V CB 1.591 33.318 31.823 -0.161 0.000 0.994 211 V HN 0.933 nan 8.190 nan 0.000 0.431 212 E N 3.190 123.570 120.200 0.300 0.000 2.324 212 E HA 0.242 4.594 4.350 0.002 0.000 0.271 212 E C 1.065 177.853 176.600 0.312 0.000 1.028 212 E CA 0.204 56.785 56.400 0.303 0.000 0.890 212 E CB 1.130 30.965 29.700 0.224 0.000 1.004 212 E HN 0.872 nan 8.360 nan 0.000 0.431 213 G N 3.247 112.213 108.800 0.276 0.000 3.284 213 G HA2 0.091 4.052 3.960 0.002 0.000 0.236 213 G HA3 0.091 4.052 3.960 0.002 0.000 0.236 213 G C 1.044 176.050 174.900 0.177 0.000 1.158 213 G CA 0.467 45.727 45.100 0.268 0.000 0.774 213 G HN 0.589 nan 8.290 nan 0.000 0.545 214 A N 0.284 123.188 122.820 0.139 0.000 1.969 214 A HA 0.090 4.411 4.320 0.002 0.000 0.218 214 A C 0.952 178.579 177.584 0.073 0.000 1.169 214 A CA 1.238 53.323 52.037 0.079 0.000 0.635 214 A CB -0.023 19.009 19.000 0.054 0.000 0.810 214 A HN 0.383 nan 8.150 nan 0.000 0.445 215 D N -1.669 118.796 120.400 0.110 0.000 2.408 215 D HA 0.311 4.952 4.640 0.002 0.000 0.243 215 D C 0.932 177.305 176.300 0.122 0.000 1.075 215 D CA -0.124 53.932 54.000 0.094 0.000 0.832 215 D CB 1.023 41.883 40.800 0.100 0.000 1.162 215 D HN 0.367 nan 8.370 nan 0.000 0.515 216 E N 3.760 123.987 120.200 0.045 0.000 2.299 216 E HA -0.090 4.261 4.350 0.002 0.000 0.193 216 E C 1.126 177.716 176.600 -0.017 0.000 0.998 216 E CA 0.241 56.660 56.400 0.032 0.000 0.851 216 E CB 0.223 29.921 29.700 -0.004 0.000 0.795 216 E HN 0.403 nan 8.360 nan 0.000 0.492 217 R N -0.048 120.369 120.500 -0.139 0.000 2.066 217 R HA -0.126 4.216 4.340 0.002 0.000 0.232 217 R C 2.320 178.656 176.300 0.060 0.000 1.131 217 R CA 1.634 57.509 56.100 -0.375 0.000 0.955 217 R CB -0.664 29.267 30.300 -0.614 0.000 0.851 217 R HN 0.245 nan 8.270 nan 0.000 0.432 218 Y N 2.786 123.104 120.300 0.030 0.000 2.128 218 Y HA -0.299 4.253 4.550 0.002 0.000 0.284 218 Y C 2.576 178.539 175.900 0.104 0.000 1.154 218 Y CA 2.073 60.232 58.100 0.098 0.000 1.149 218 Y CB -0.108 38.412 38.460 0.101 0.000 0.976 218 Y HN -0.017 nan 8.280 nan 0.000 0.505 219 R N 0.302 120.898 120.500 0.159 0.000 2.073 219 R HA -0.023 4.319 4.340 0.002 0.000 0.229 219 R C 2.266 178.575 176.300 0.016 0.000 1.120 219 R CA 1.282 57.433 56.100 0.084 0.000 0.967 219 R CB -0.974 29.477 30.300 0.252 0.000 0.862 219 R HN 0.327 nan 8.270 nan 0.000 0.436 220 A N 1.754 124.640 122.820 0.111 0.000 1.872 220 A HA -0.055 4.266 4.320 0.002 0.000 0.214 220 A C 2.172 179.922 177.584 0.277 0.000 1.187 220 A CA 0.886 53.017 52.037 0.157 0.000 0.614 220 A CB -0.496 18.620 19.000 0.194 0.000 0.826 220 A HN 0.282 nan 8.150 nan 0.000 0.442 221 L N -0.078 121.337 121.223 0.320 0.000 2.083 221 L HA -0.119 4.222 4.340 0.002 0.000 0.209 221 L C 2.547 179.393 176.870 -0.039 0.000 1.083 221 L CA 2.588 57.535 54.840 0.180 0.000 0.752 221 L CB -0.827 41.344 42.059 0.186 0.000 0.899 221 L HN 0.402 nan 8.230 nan 0.000 0.433 222 T N -1.499 112.925 114.554 -0.217 0.000 2.737 222 T HA -0.157 4.195 4.350 0.002 0.000 0.265 222 T C 1.958 176.520 174.700 -0.229 0.000 1.038 222 T CA 1.618 63.522 62.100 -0.327 0.000 1.144 222 T CB -0.349 68.115 68.868 -0.673 0.000 0.866 222 T HN 0.161 nan 8.240 nan 0.000 0.434 223 V N 1.539 121.283 119.914 -0.284 0.000 2.287 223 V HA -0.144 3.977 4.120 0.002 0.000 0.248 223 V C 2.874 178.813 176.094 -0.258 0.000 1.053 223 V CA 2.010 64.031 62.300 -0.464 0.000 1.027 223 V CB -1.476 29.950 31.823 -0.663 0.000 0.646 223 V HN 0.610 nan 8.190 nan 0.000 0.447 224 G N -0.293 108.477 108.800 -0.051 0.000 2.476 224 G HA2 -0.299 3.662 3.960 0.002 0.000 0.218 224 G HA3 -0.299 3.662 3.960 0.002 0.000 0.218 224 G C 1.770 176.635 174.900 -0.059 0.000 1.164 224 G CA 1.082 46.217 45.100 0.058 0.000 0.768 224 G HN 0.439 nan 8.290 nan 0.000 0.560 225 R N -0.264 120.187 120.500 -0.081 0.000 2.075 225 R HA 0.098 4.440 4.340 0.002 0.000 0.232 225 R C 2.673 178.930 176.300 -0.073 0.000 1.126 225 R CA 1.038 57.089 56.100 -0.081 0.000 0.963 225 R CB -0.359 29.894 30.300 -0.080 0.000 0.858 225 R HN 0.403 nan 8.270 nan 0.000 0.435 226 I N 0.746 121.256 120.570 -0.100 0.000 2.226 226 I HA -0.309 3.862 4.170 0.002 0.000 0.245 226 I C 2.237 178.310 176.117 -0.073 0.000 1.100 226 I CA 1.279 62.508 61.300 -0.118 0.000 1.374 226 I CB -0.266 37.580 38.000 -0.257 0.000 1.057 226 I HN 0.159 nan 8.210 nan 0.000 0.413 227 L N -0.171 120.917 121.223 -0.225 0.000 1.989 227 L HA -0.259 4.082 4.340 0.002 0.000 0.211 227 L C 2.605 179.402 176.870 -0.122 0.000 1.071 227 L CA 1.300 55.852 54.840 -0.482 0.000 0.749 227 L CB -0.504 41.314 42.059 -0.400 0.000 0.890 227 L HN 0.284 nan 8.230 nan 0.000 0.431 228 L N 0.073 121.260 121.223 -0.059 0.000 2.017 228 L HA -0.253 4.089 4.340 0.002 0.000 0.208 228 L C 2.443 179.344 176.870 0.052 0.000 1.073 228 L CA 1.878 56.718 54.840 0.000 0.000 0.745 228 L CB -0.534 41.508 42.059 -0.028 0.000 0.894 228 L HN 0.257 nan 8.230 nan 0.000 0.432 229 E N -1.014 119.215 120.200 0.049 0.000 2.038 229 E HA -0.211 4.140 4.350 0.002 0.000 0.195 229 E C 2.076 178.751 176.600 0.124 0.000 1.000 229 E CA 1.355 57.796 56.400 0.069 0.000 0.803 229 E CB -0.573 29.158 29.700 0.052 0.000 0.750 229 E HN 0.599 nan 8.360 nan 0.000 0.448 230 G N 0.859 109.797 108.800 0.231 0.000 2.422 230 G HA2 -0.243 3.718 3.960 0.002 0.000 0.218 230 G HA3 -0.243 3.718 3.960 0.002 0.000 0.218 230 G C 1.482 176.546 174.900 0.274 0.000 1.146 230 G CA 0.732 46.001 45.100 0.282 0.000 0.769 230 G HN 0.248 nan 8.290 nan 0.000 0.547 231 L N 0.411 121.843 121.223 0.349 0.000 2.005 231 L HA -0.000 4.341 4.340 0.002 0.000 0.207 231 L C 2.962 179.948 176.870 0.193 0.000 1.072 231 L CA 1.909 56.919 54.840 0.285 0.000 0.744 231 L CB -0.823 41.377 42.059 0.235 0.000 0.895 231 L HN 0.294 nan 8.230 nan 0.000 0.433 232 Q N -1.059 118.820 119.800 0.132 0.000 2.096 232 Q HA -0.212 4.129 4.340 0.002 0.000 0.204 232 Q C 2.219 178.267 176.000 0.081 0.000 0.982 232 Q CA 1.752 57.612 55.803 0.095 0.000 0.850 232 Q CB -0.343 28.433 28.738 0.063 0.000 0.901 232 Q HN 0.675 nan 8.270 nan 0.000 0.422 233 A N 0.992 123.852 122.820 0.067 0.000 1.877 233 A HA -0.153 4.168 4.320 0.002 0.000 0.216 233 A C 2.290 179.878 177.584 0.006 0.000 1.186 233 A CA 1.693 53.749 52.037 0.031 0.000 0.620 233 A CB -0.890 18.122 19.000 0.020 0.000 0.822 233 A HN 0.418 nan 8.150 nan 0.000 0.443 234 A N -0.365 122.454 122.820 -0.003 0.000 1.933 234 A HA -0.008 4.313 4.320 0.002 0.000 0.218 234 A C 2.105 179.692 177.584 0.005 0.000 1.175 234 A CA 1.468 53.427 52.037 -0.129 0.000 0.628 234 A CB -0.607 18.201 19.000 -0.321 0.000 0.814 234 A HN 0.483 nan 8.150 nan 0.000 0.444 235 L N -0.946 120.391 121.223 0.190 0.000 2.201 235 L HA -0.061 4.280 4.340 0.002 0.000 0.212 235 L C 2.199 179.143 176.870 0.124 0.000 1.105 235 L CA 0.749 55.731 54.840 0.237 0.000 0.775 235 L CB -0.305 41.867 42.059 0.189 0.000 0.913 235 L HN 0.369 nan 8.230 nan 0.000 0.440 236 A N 0.131 122.993 122.820 0.071 0.000 2.648 236 A HA 0.264 4.586 4.320 0.002 0.000 0.269 236 A C 0.617 178.214 177.584 0.022 0.000 1.392 236 A CA 0.212 52.275 52.037 0.043 0.000 1.019 236 A CB -0.915 18.104 19.000 0.032 0.000 1.009 236 A HN 0.354 nan 8.150 nan 0.000 0.565 237 T N -4.236 110.331 114.554 0.022 0.000 2.906 237 T HA 0.759 5.111 4.350 0.002 0.000 0.295 237 T C -0.252 174.452 174.700 0.007 0.000 1.061 237 T CA 0.078 62.175 62.100 -0.005 0.000 1.000 237 T CB 1.590 70.428 68.868 -0.049 0.000 1.103 237 T HN 0.549 nan 8.240 nan 0.000 0.486 256 N N 1.368 120.024 118.700 -0.072 0.000 2.711 256 N HA 0.135 4.876 4.740 0.002 0.000 0.263 256 N C 0.056 175.505 175.510 -0.103 0.000 1.667 256 N CA -0.298 52.698 53.050 -0.089 0.000 0.785 256 N CB 0.605 39.025 38.487 -0.113 0.000 1.231 256 N HN 0.186 nan 8.380 nan 0.000 0.503 257 R N -0.567 119.891 120.500 -0.071 0.000 2.254 257 R HA 0.247 4.588 4.340 0.002 0.000 0.195 257 R C 1.796 178.065 176.300 -0.053 0.000 0.957 257 R CA 0.562 56.626 56.100 -0.061 0.000 1.024 257 R CB -0.706 29.581 30.300 -0.022 0.000 0.952 257 R HN 0.320 nan 8.270 nan 0.000 0.484 258 G N 2.879 111.649 108.800 -0.050 0.000 2.624 258 G HA2 -0.334 3.628 3.960 0.002 0.000 0.221 258 G HA3 -0.334 3.628 3.960 0.002 0.000 0.221 258 G C 1.412 176.288 174.900 -0.039 0.000 1.169 258 G CA 1.204 46.281 45.100 -0.038 0.000 0.771 258 G HN 0.259 nan 8.290 nan 0.000 0.598 259 L N 0.461 121.645 121.223 -0.064 0.000 1.970 259 L HA -0.015 4.326 4.340 0.002 0.000 0.212 259 L C 2.891 179.733 176.870 -0.045 0.000 1.071 259 L CA 1.676 56.477 54.840 -0.066 0.000 0.751 259 L CB -0.607 41.380 42.059 -0.120 0.000 0.889 259 L HN 0.287 nan 8.230 nan 0.000 0.432 260 L N -0.915 120.269 121.223 -0.065 0.000 2.093 260 L HA -0.185 4.156 4.340 0.002 0.000 0.208 260 L C 2.161 179.046 176.870 0.025 0.000 1.085 260 L CA 1.102 55.931 54.840 -0.018 0.000 0.755 260 L CB -0.832 41.199 42.059 -0.045 0.000 0.904 260 L HN 0.291 nan 8.230 nan 0.000 0.435 261 D N -0.298 120.110 120.400 0.014 0.000 2.218 261 D HA -0.146 4.495 4.640 0.002 0.000 0.204 261 D C 2.312 178.624 176.300 0.021 0.000 0.976 261 D CA 1.603 55.619 54.000 0.026 0.000 0.853 261 D CB -0.020 40.789 40.800 0.015 0.000 0.939 261 D HN 0.362 nan 8.370 nan 0.000 0.481 262 S N -0.394 115.315 115.700 0.014 0.000 2.527 262 S HA 0.028 4.499 4.470 0.002 0.000 0.222 262 S C 1.077 175.692 174.600 0.025 0.000 0.985 262 S CA -0.244 57.965 58.200 0.015 0.000 0.921 262 S CB -0.285 62.920 63.200 0.008 0.000 0.772 262 S HN 0.118 nan 8.310 nan 0.000 0.529 263 L N 2.662 123.907 121.223 0.037 0.000 2.490 263 L HA 0.223 4.565 4.340 0.002 0.000 0.274 263 L C 0.256 177.144 176.870 0.031 0.000 1.201 263 L CA -0.186 54.684 54.840 0.049 0.000 0.869 263 L CB 0.118 42.223 42.059 0.076 0.000 1.123 263 L HN 0.155 nan 8.230 nan 0.000 0.484 264 D N 3.858 124.270 120.400 0.019 0.000 2.453 264 D HA 0.142 4.783 4.640 0.002 0.000 0.223 264 D C 0.782 177.057 176.300 -0.042 0.000 1.183 264 D CA -0.025 53.968 54.000 -0.012 0.000 0.933 264 D CB 0.609 41.397 40.800 -0.020 0.000 1.038 264 D HN 0.395 nan 8.370 nan 0.000 0.513 265 L N 2.319 123.527 121.223 -0.024 0.000 2.610 265 L HA 0.154 4.495 4.340 0.002 0.000 0.232 265 L C 2.154 178.979 176.870 -0.075 0.000 1.149 265 L CA 0.271 55.091 54.840 -0.034 0.000 0.872 265 L CB 0.161 42.225 42.059 0.008 0.000 0.992 265 L HN 0.412 nan 8.230 nan 0.000 0.447 266 G N -0.824 107.927 108.800 -0.082 0.000 2.744 266 G HA2 -0.066 3.896 3.960 0.002 0.000 0.211 266 G HA3 -0.066 3.896 3.960 0.002 0.000 0.211 266 G C 0.697 175.541 174.900 -0.094 0.000 1.143 266 G CA -0.282 44.768 45.100 -0.084 0.000 0.788 266 G HN 0.342 nan 8.290 nan 0.000 0.534 267 Q N -0.072 119.597 119.800 -0.218 0.000 2.337 267 Q HA 0.433 4.775 4.340 0.002 0.000 0.270 267 Q C -0.654 175.117 176.000 -0.383 0.000 1.002 267 Q CA 0.038 55.593 55.803 -0.413 0.000 0.888 267 Q CB 0.700 28.870 28.738 -0.946 0.000 1.222 267 Q HN 0.645 nan 8.270 nan 0.000 0.400 268 Y N -0.863 119.221 120.300 -0.360 0.000 2.670 268 Y HA 0.692 5.243 4.550 0.003 0.000 0.334 268 Y C -2.075 173.881 175.900 0.093 0.000 1.185 268 Y CA -1.406 56.630 58.100 -0.107 0.000 1.053 268 Y CB 1.237 39.648 38.460 -0.081 0.000 1.298 268 Y HN 0.404 nan 8.280 nan 0.000 0.459 269 L N 3.124 124.299 121.223 -0.080 0.000 2.362 269 L HA 0.389 4.730 4.340 0.002 0.000 0.275 269 L C -0.809 175.998 176.870 -0.106 0.000 0.998 269 L CA -0.996 53.727 54.840 -0.194 0.000 0.820 269 L CB 1.789 43.900 42.059 0.087 0.000 1.270 269 L HN 0.871 nan 8.230 nan 0.000 0.415 270 D N 1.921 122.222 120.400 -0.166 0.000 2.447 270 D HA 0.040 4.682 4.640 0.002 0.000 0.265 270 D C 0.893 177.259 176.300 0.109 0.000 1.250 270 D CA -0.439 53.608 54.000 0.078 0.000 1.046 270 D CB 0.799 41.657 40.800 0.097 0.000 1.095 270 D HN 0.455 nan 8.370 nan 0.000 0.555 271 K N -0.561 119.908 120.400 0.116 0.000 2.009 271 K HA -0.188 4.133 4.320 0.002 0.000 0.210 271 K C 1.266 177.938 176.600 0.120 0.000 1.049 271 K CA 1.784 58.147 56.287 0.125 0.000 0.929 271 K CB -0.158 32.396 32.500 0.090 0.000 0.714 271 K HN 0.402 nan 8.250 nan 0.000 0.440 272 D N 0.153 120.597 120.400 0.073 0.000 2.123 272 D HA -0.115 4.526 4.640 0.002 0.000 0.200 272 D C 1.919 178.238 176.300 0.032 0.000 0.976 272 D CA 1.185 55.211 54.000 0.042 0.000 0.831 272 D CB -0.045 40.771 40.800 0.026 0.000 0.974 272 D HN 0.390 nan 8.370 nan 0.000 0.469 273 A N 0.976 123.819 122.820 0.038 0.000 1.883 273 A HA -0.236 4.086 4.320 0.002 0.000 0.217 273 A C 2.162 179.783 177.584 0.061 0.000 1.186 273 A CA 1.241 53.294 52.037 0.026 0.000 0.624 273 A CB -1.017 17.980 19.000 -0.004 0.000 0.822 273 A HN 0.277 nan 8.150 nan 0.000 0.444 274 Y N 0.727 121.014 120.300 -0.022 0.000 2.114 274 Y HA -0.216 4.335 4.550 0.002 0.000 0.284 274 Y C 2.371 178.260 175.900 -0.018 0.000 1.143 274 Y CA 2.287 60.379 58.100 -0.014 0.000 1.135 274 Y CB -0.532 37.932 38.460 0.006 0.000 0.980 274 Y HN 0.351 nan 8.280 nan 0.000 0.499 275 K N 0.162 120.471 120.400 -0.152 0.000 2.044 275 K HA -0.256 4.066 4.320 0.002 0.000 0.210 275 K C 1.992 178.473 176.600 -0.198 0.000 1.049 275 K CA 2.299 58.452 56.287 -0.222 0.000 0.927 275 K CB -0.252 32.209 32.500 -0.066 0.000 0.713 275 K HN 0.507 nan 8.250 nan 0.000 0.443 276 E N 0.016 120.147 120.200 -0.115 0.000 2.046 276 E HA -0.177 4.174 4.350 0.002 0.000 0.190 276 E C 2.329 178.868 176.600 -0.102 0.000 0.982 276 E CA 1.234 57.580 56.400 -0.088 0.000 0.800 276 E CB 0.048 29.718 29.700 -0.050 0.000 0.756 276 E HN 0.409 nan 8.360 nan 0.000 0.449 277 Q N 0.310 120.048 119.800 -0.103 0.000 2.119 277 Q HA -0.138 4.203 4.340 0.002 0.000 0.201 277 Q C 2.301 178.219 176.000 -0.136 0.000 0.972 277 Q CA 0.694 56.440 55.803 -0.095 0.000 0.847 277 Q CB -0.055 28.648 28.738 -0.059 0.000 0.903 277 Q HN 0.166 nan 8.270 nan 0.000 0.433 278 L N 0.748 121.828 121.223 -0.237 0.000 2.017 278 L HA -0.153 4.189 4.340 0.002 0.000 0.208 278 L C 2.187 178.944 176.870 -0.189 0.000 1.073 278 L CA 2.040 56.714 54.840 -0.277 0.000 0.745 278 L CB -0.700 41.019 42.059 -0.567 0.000 0.894 278 L HN 0.125 nan 8.230 nan 0.000 0.432 279 A N -0.580 122.132 122.820 -0.180 0.000 1.877 279 A HA -0.115 4.206 4.320 0.002 0.000 0.216 279 A C 2.456 179.987 177.584 -0.088 0.000 1.186 279 A CA 1.897 53.862 52.037 -0.120 0.000 0.620 279 A CB -1.272 17.666 19.000 -0.105 0.000 0.822 279 A HN 0.564 nan 8.150 nan 0.000 0.443 280 A N -0.413 122.356 122.820 -0.083 0.000 1.883 280 A HA -0.182 4.140 4.320 0.002 0.000 0.217 280 A C 1.948 179.495 177.584 -0.062 0.000 1.186 280 A CA 1.848 53.847 52.037 -0.064 0.000 0.624 280 A CB -0.444 18.521 19.000 -0.058 0.000 0.822 280 A HN 0.469 nan 8.150 nan 0.000 0.444 281 E N -0.231 119.926 120.200 -0.072 0.000 2.158 281 E HA -0.141 4.211 4.350 0.002 0.000 0.191 281 E C 2.178 178.742 176.600 -0.060 0.000 0.982 281 E CA 0.990 57.351 56.400 -0.066 0.000 0.823 281 E CB -0.402 29.255 29.700 -0.071 0.000 0.766 281 E HN 0.783 nan 8.360 nan 0.000 0.468 282 Q N 0.519 120.280 119.800 -0.065 0.000 2.050 282 Q HA -0.097 4.244 4.340 0.002 0.000 0.202 282 Q C 2.211 178.186 176.000 -0.042 0.000 0.980 282 Q CA 1.609 57.382 55.803 -0.051 0.000 0.840 282 Q CB -0.211 28.492 28.738 -0.059 0.000 0.898 282 Q HN 0.231 nan 8.270 nan 0.000 0.424 283 A N 1.203 123.997 122.820 -0.044 0.000 1.902 283 A HA -0.237 4.085 4.320 0.002 0.000 0.217 283 A C 2.020 179.583 177.584 -0.036 0.000 1.181 283 A CA 1.628 53.644 52.037 -0.036 0.000 0.623 283 A CB -0.553 18.427 19.000 -0.035 0.000 0.818 283 A HN 0.254 nan 8.150 nan 0.000 0.443 284 R N -0.861 119.613 120.500 -0.043 0.000 2.096 284 R HA -0.137 4.204 4.340 0.002 0.000 0.235 284 R C 2.026 178.291 176.300 -0.059 0.000 1.127 284 R CA 1.695 57.768 56.100 -0.046 0.000 0.968 284 R CB -0.356 29.914 30.300 -0.050 0.000 0.861 284 R HN 0.460 nan 8.270 nan 0.000 0.440 285 L N 0.452 121.637 121.223 -0.063 0.000 2.044 285 L HA 0.048 4.390 4.340 0.002 0.000 0.205 285 L C 2.229 179.047 176.870 -0.086 0.000 1.075 285 L CA 2.118 56.908 54.840 -0.084 0.000 0.747 285 L CB -0.816 41.210 42.059 -0.055 0.000 0.903 285 L HN 0.198 nan 8.230 nan 0.000 0.435 286 A N -0.309 122.482 122.820 -0.049 0.000 1.940 286 A HA -0.095 4.226 4.320 0.002 0.000 0.219 286 A C 2.331 179.888 177.584 -0.045 0.000 1.176 286 A CA 1.638 53.652 52.037 -0.038 0.000 0.631 286 A CB -1.633 17.358 19.000 -0.015 0.000 0.814 286 A HN 0.553 nan 8.150 nan 0.000 0.446 287 G N -0.368 108.410 108.800 -0.036 0.000 2.418 287 G HA2 -0.140 3.821 3.960 0.002 0.000 0.217 287 G HA3 -0.140 3.821 3.960 0.002 0.000 0.217 287 G C 1.554 176.451 174.900 -0.004 0.000 1.158 287 G CA 1.022 46.112 45.100 -0.018 0.000 0.771 287 G HN 0.437 nan 8.290 nan 0.000 0.545 288 L N 0.008 121.214 121.223 -0.030 0.000 2.093 288 L HA 0.091 4.433 4.340 0.002 0.000 0.208 288 L C 2.774 179.617 176.870 -0.046 0.000 1.085 288 L CA 0.578 55.425 54.840 0.012 0.000 0.755 288 L CB -0.195 41.798 42.059 -0.110 0.000 0.904 288 L HN 0.185 nan 8.230 nan 0.000 0.435 289 I N -0.661 119.746 120.570 -0.272 0.000 2.439 289 I HA -0.222 3.950 4.170 0.002 0.000 0.251 289 I C 2.664 178.668 176.117 -0.188 0.000 1.139 289 I CA 0.815 61.780 61.300 -0.558 0.000 1.438 289 I CB -0.266 37.395 38.000 -0.566 0.000 1.085 289 I HN 0.257 nan 8.210 nan 0.000 0.427 290 R N 1.038 121.499 120.500 -0.066 0.000 2.235 290 R HA -0.097 4.244 4.340 0.002 0.000 0.213 290 R C 0.721 177.045 176.300 0.040 0.000 1.059 290 R CA 0.349 56.452 56.100 0.005 0.000 0.997 290 R CB -0.095 30.204 30.300 -0.001 0.000 0.884 290 R HN 0.218 nan 8.270 nan 0.000 0.462 291 D N 1.620 122.057 120.400 0.061 0.000 2.488 291 D HA -0.086 4.555 4.640 0.002 0.000 0.238 291 D C 0.727 177.048 176.300 0.034 0.000 1.138 291 D CA 0.345 54.371 54.000 0.044 0.000 0.873 291 D CB 1.121 41.971 40.800 0.083 0.000 1.183 291 D HN 0.318 nan 8.370 nan 0.000 0.458 292 K N 3.361 123.744 120.400 -0.029 0.000 2.147 292 K HA -0.153 4.169 4.320 0.002 0.000 0.205 292 K C 1.621 178.187 176.600 -0.057 0.000 1.049 292 K CA 0.895 57.168 56.287 -0.024 0.000 0.936 292 K CB 0.001 32.475 32.500 -0.043 0.000 0.722 292 K HN 0.280 nan 8.250 nan 0.000 0.446 293 R N -0.368 120.005 120.500 -0.213 0.000 2.285 293 R HA -0.047 4.295 4.340 0.002 0.000 0.213 293 R C 1.727 178.013 176.300 -0.023 0.000 1.068 293 R CA 0.870 56.786 56.100 -0.306 0.000 1.004 293 R CB -0.327 29.468 30.300 -0.843 0.000 0.873 293 R HN 0.216 nan 8.270 nan 0.000 0.467 294 F N 1.566 121.509 119.950 -0.012 0.000 2.407 294 F HA -0.049 4.479 4.527 0.002 0.000 0.299 294 F C 1.844 177.727 175.800 0.138 0.000 1.097 294 F CA 0.981 59.111 58.000 0.218 0.000 1.422 294 F CB 0.085 39.206 39.000 0.201 0.000 1.067 294 F HN -0.162 nan 8.300 nan 0.000 0.539 295 R N -0.320 120.210 120.500 0.050 0.000 2.159 295 R HA -0.150 4.191 4.340 0.002 0.000 0.237 295 R C 1.341 177.545 176.300 -0.159 0.000 1.131 295 R CA 1.099 57.166 56.100 -0.056 0.000 0.982 295 R CB -0.346 29.939 30.300 -0.024 0.000 0.868 295 R HN 0.365 nan 8.270 nan 0.000 0.453 296 Q N -0.335 119.346 119.800 -0.199 0.000 2.320 296 Q HA 0.144 4.486 4.340 0.002 0.000 0.201 296 Q C 0.109 175.705 176.000 -0.674 0.000 0.910 296 Q CA 0.546 56.114 55.803 -0.392 0.000 0.946 296 Q CB 0.491 28.986 28.738 -0.405 0.000 1.062 296 Q HN 0.421 nan 8.270 nan 0.000 0.503 297 H N -0.846 118.036 119.070 -0.312 0.000 2.943 297 H HA 0.585 5.142 4.556 0.002 0.000 0.323 297 H C -0.240 174.767 175.328 -0.534 0.000 1.296 297 H CA -0.360 55.480 56.048 -0.348 0.000 1.155 297 H CB 1.877 31.495 29.762 -0.240 0.000 1.882 297 H HN 0.083 nan 8.280 nan 0.000 0.553 298 S N 0.284 115.851 115.700 -0.221 0.000 2.688 298 S HA 0.584 5.056 4.470 0.002 0.000 0.275 298 S C -1.800 172.822 174.600 0.036 0.000 1.175 298 S CA -0.834 57.241 58.200 -0.208 0.000 0.818 298 S CB 2.260 65.450 63.200 -0.017 0.000 1.157 298 S HN 0.322 nan 8.310 nan 0.000 0.482 299 L N 0.971 122.315 121.223 0.202 0.000 2.410 299 L HA 0.817 5.158 4.340 0.002 0.000 0.270 299 L C -1.635 175.419 176.870 0.307 0.000 0.983 299 L CA -0.511 54.422 54.840 0.156 0.000 0.822 299 L CB 1.937 43.930 42.059 -0.110 0.000 1.285 299 L HN 0.729 nan 8.230 nan 0.000 0.409 300 V N 4.347 124.405 119.914 0.241 0.000 2.444 300 V HA 0.857 4.978 4.120 0.002 0.000 0.294 300 V C -0.175 176.093 176.094 0.290 0.000 1.022 300 V CA -0.409 62.101 62.300 0.349 0.000 0.850 300 V CB 1.503 33.489 31.823 0.272 0.000 0.992 300 V HN 0.922 nan 8.190 nan 0.000 0.426 301 A N 5.166 128.249 122.820 0.439 0.000 2.304 301 A HA 0.832 5.154 4.320 0.002 0.000 0.314 301 A C -0.754 176.978 177.584 0.246 0.000 1.187 301 A CA -0.501 51.711 52.037 0.292 0.000 0.810 301 A CB 1.390 20.731 19.000 0.568 0.000 1.183 301 A HN 0.621 nan 8.150 nan 0.000 0.487 302 V N 2.723 122.583 119.914 -0.089 0.000 2.427 302 V HA 0.458 4.579 4.120 0.002 0.000 0.286 302 V C -0.879 175.076 176.094 -0.233 0.000 1.034 302 V CA -0.074 62.156 62.300 -0.118 0.000 0.893 302 V CB 0.811 32.394 31.823 -0.401 0.000 0.982 302 V HN 0.708 nan 8.190 nan 0.000 0.452 303 F N 3.363 123.390 119.950 0.127 0.000 2.427 303 F HA 0.608 5.136 4.527 0.002 0.000 0.348 303 F C 0.464 176.319 175.800 0.091 0.000 1.125 303 F CA -0.402 57.686 58.000 0.147 0.000 0.989 303 F CB 1.574 40.620 39.000 0.077 0.000 1.165 303 F HN 0.408 nan 8.300 nan 0.000 0.442 304 E N 1.610 121.945 120.200 0.225 0.000 2.392 304 E HA 0.852 5.204 4.350 0.002 0.000 0.269 304 E C -0.256 176.124 176.600 -0.366 0.000 0.924 304 E CA -0.993 55.463 56.400 0.094 0.000 0.784 304 E CB 2.627 32.540 29.700 0.356 0.000 1.292 304 E HN 0.774 nan 8.360 nan 0.000 0.447 305 G N 0.623 108.904 108.800 -0.864 0.000 2.315 305 G HA2 0.122 4.084 3.960 0.002 0.000 0.294 305 G HA3 0.122 4.084 3.960 0.002 0.000 0.294 305 G C -1.272 172.975 174.900 -1.089 0.000 1.300 305 G CA -1.073 42.987 45.100 -1.734 0.000 0.843 305 G HN 0.397 nan 8.290 nan 0.000 0.527 306 N N 0.818 119.044 118.700 -0.791 0.000 2.416 306 N HA 0.277 5.019 4.740 0.002 0.000 0.246 306 N C -0.508 174.891 175.510 -0.184 0.000 1.260 306 N CA -0.145 52.715 53.050 -0.317 0.000 0.897 306 N CB 0.519 38.937 38.487 -0.115 0.000 1.110 306 N HN 0.413 nan 8.380 nan 0.000 0.439 307 D N 1.040 121.391 120.400 -0.082 0.000 2.488 307 D HA 0.103 4.744 4.640 0.002 0.000 0.238 307 D C 0.859 177.228 176.300 0.116 0.000 1.138 307 D CA 0.738 54.766 54.000 0.046 0.000 0.873 307 D CB 0.530 41.436 40.800 0.177 0.000 1.183 307 D HN 0.716 nan 8.370 nan 0.000 0.458 308 A N 1.881 124.773 122.820 0.120 0.000 2.979 308 A HA -0.256 4.065 4.320 0.002 0.000 0.260 308 A C 1.703 179.298 177.584 0.019 0.000 1.282 308 A CA 1.386 53.489 52.037 0.110 0.000 0.971 308 A CB -1.861 17.284 19.000 0.241 0.000 1.124 308 A HN 0.707 nan 8.150 nan 0.000 0.826 309 A N -1.068 121.733 122.820 -0.031 0.000 2.066 309 A HA 0.464 4.785 4.320 0.002 0.000 0.218 309 A C 2.437 179.989 177.584 -0.052 0.000 1.157 309 A CA 1.865 53.865 52.037 -0.062 0.000 0.670 309 A CB -0.547 18.361 19.000 -0.154 0.000 0.804 309 A HN 2.749 nan 8.150 nan 0.000 0.453 310 G N -1.104 107.668 108.800 -0.047 0.000 2.237 310 G HA2 -0.151 3.811 3.960 0.002 0.000 0.153 310 G HA3 -0.151 3.811 3.960 0.002 0.000 0.153 310 G C 0.516 175.375 174.900 -0.067 0.000 1.039 310 G CA 0.487 45.561 45.100 -0.044 0.000 0.719 310 G HN 0.363 nan 8.290 nan 0.000 0.491 311 K N 0.163 120.516 120.400 -0.079 0.000 2.025 311 K HA 0.124 4.446 4.320 0.002 0.000 0.207 311 K C 2.768 179.229 176.600 -0.232 0.000 1.049 311 K CA 1.790 58.012 56.287 -0.108 0.000 0.933 311 K CB -0.397 32.063 32.500 -0.067 0.000 0.714 311 K HN 0.450 nan 8.250 nan 0.000 0.438 312 G N 0.070 108.766 108.800 -0.173 0.000 2.440 312 G HA2 -0.243 3.718 3.960 0.002 0.000 0.218 312 G HA3 -0.243 3.718 3.960 0.002 0.000 0.218 312 G C 1.589 176.379 174.900 -0.184 0.000 1.154 312 G CA 1.083 46.069 45.100 -0.190 0.000 0.767 312 G HN 0.444 nan 8.290 nan 0.000 0.552 313 G N 0.820 109.547 108.800 -0.122 0.000 2.422 313 G HA2 0.122 4.083 3.960 0.002 0.000 0.218 313 G HA3 0.122 4.083 3.960 0.002 0.000 0.218 313 G C 2.006 176.834 174.900 -0.121 0.000 1.140 313 G CA 1.409 46.452 45.100 -0.096 0.000 0.775 313 G HN 0.635 nan 8.290 nan 0.000 0.545 314 A N 0.868 123.598 122.820 -0.151 0.000 1.898 314 A HA 0.072 4.394 4.320 0.002 0.000 0.216 314 A C 2.370 179.788 177.584 -0.277 0.000 1.181 314 A CA 1.179 53.120 52.037 -0.159 0.000 0.620 314 A CB -0.354 18.589 19.000 -0.095 0.000 0.819 314 A HN 0.352 nan 8.150 nan 0.000 0.442 315 I N -1.049 119.210 120.570 -0.518 0.000 2.163 315 I HA -0.272 3.899 4.170 0.002 0.000 0.243 315 I C 2.757 178.657 176.117 -0.361 0.000 1.085 315 I CA 1.535 62.470 61.300 -0.609 0.000 1.347 315 I CB -0.320 37.243 38.000 -0.728 0.000 1.044 315 I HN 0.296 nan 8.210 nan 0.000 0.408 316 R N 0.524 120.864 120.500 -0.267 0.000 2.120 316 R HA -0.143 4.198 4.340 0.002 0.000 0.234 316 R C 2.317 178.530 176.300 -0.146 0.000 1.123 316 R CA 1.099 57.082 56.100 -0.195 0.000 0.975 316 R CB -0.016 30.204 30.300 -0.134 0.000 0.866 316 R HN 0.225 nan 8.270 nan 0.000 0.446 317 R N -0.190 120.242 120.500 -0.115 0.000 2.189 317 R HA -0.025 4.316 4.340 0.002 0.000 0.218 317 R C 2.118 178.372 176.300 -0.076 0.000 1.074 317 R CA 0.567 56.624 56.100 -0.072 0.000 0.991 317 R CB -0.770 29.512 30.300 -0.029 0.000 0.883 317 R HN 0.132 nan 8.270 nan 0.000 0.457 318 V N 0.968 120.822 119.914 -0.100 0.000 2.283 318 V HA -0.199 3.922 4.120 0.002 0.000 0.243 318 V C 2.489 178.506 176.094 -0.128 0.000 1.039 318 V CA 2.308 64.572 62.300 -0.059 0.000 1.016 318 V CB -1.048 30.779 31.823 0.006 0.000 0.650 318 V HN 0.434 nan 8.190 nan 0.000 0.449 319 T N -2.178 112.198 114.554 -0.297 0.000 2.833 319 T HA -0.233 4.119 4.350 0.002 0.000 0.269 319 T C 1.521 176.161 174.700 -0.101 0.000 1.054 319 T CA 1.589 63.427 62.100 -0.437 0.000 1.135 319 T CB -0.532 67.900 68.868 -0.727 0.000 0.869 319 T HN 0.368 nan 8.240 nan 0.000 0.466 320 D N 2.063 122.416 120.400 -0.078 0.000 2.221 320 D HA 0.022 4.663 4.640 0.002 0.000 0.204 320 D C 2.231 178.531 176.300 0.000 0.000 0.982 320 D CA 1.285 55.270 54.000 -0.025 0.000 0.857 320 D CB -0.523 40.253 40.800 -0.039 0.000 0.934 320 D HN 0.640 nan 8.370 nan 0.000 0.475 321 A N -0.474 122.346 122.820 0.000 0.000 2.119 321 A HA 0.132 4.453 4.320 0.002 0.000 0.216 321 A C 0.984 178.599 177.584 0.051 0.000 1.152 321 A CA 0.431 52.476 52.037 0.014 0.000 0.708 321 A CB 0.072 19.077 19.000 0.007 0.000 0.805 321 A HN 0.159 nan 8.150 nan 0.000 0.460 322 L N -1.185 120.103 121.223 0.108 0.000 2.309 322 L HA 0.360 4.701 4.340 0.002 0.000 0.261 322 L C -0.652 176.327 176.870 0.181 0.000 1.021 322 L CA -1.069 53.873 54.840 0.171 0.000 0.823 322 L CB 1.522 43.771 42.059 0.318 0.000 1.366 322 L HN 0.083 nan 8.230 nan 0.000 0.423 323 D N 2.272 122.737 120.400 0.109 0.000 2.350 323 D HA 0.101 4.742 4.640 0.002 0.000 0.249 323 D C -1.773 174.471 176.300 -0.092 0.000 1.119 323 D CA -1.417 52.603 54.000 0.033 0.000 0.886 323 D CB 1.991 42.791 40.800 0.000 0.000 1.195 323 D HN 0.236 nan 8.370 nan 0.000 0.437 324 P HA -0.060 nan 4.420 nan 0.000 0.228 324 P C 0.834 177.737 177.300 -0.661 0.000 1.151 324 P CA 0.647 63.296 63.100 -0.752 0.000 0.770 324 P CB 0.231 31.726 31.700 -0.343 0.000 0.786 325 R N -0.238 120.075 120.500 -0.312 0.000 2.276 325 R HA 0.041 4.382 4.340 0.002 0.000 0.203 325 R C 2.078 178.294 176.300 -0.139 0.000 1.017 325 R CA 0.659 56.643 56.100 -0.193 0.000 1.010 325 R CB -0.299 29.943 30.300 -0.097 0.000 0.900 325 R HN 0.374 nan 8.270 nan 0.000 0.469 326 Q N -0.278 119.439 119.800 -0.139 0.000 2.403 326 Q HA 0.004 4.346 4.340 0.002 0.000 0.203 326 Q C -0.665 175.432 176.000 0.161 0.000 0.932 326 Q CA 0.475 56.308 55.803 0.049 0.000 0.945 326 Q CB 0.425 29.246 28.738 0.138 0.000 1.045 326 Q HN 0.316 nan 8.270 nan 0.000 0.511 327 Y N -3.622 116.716 120.300 0.064 0.000 2.609 327 Y HA 0.630 5.182 4.550 0.002 0.000 0.336 327 Y C -1.269 174.636 175.900 0.007 0.000 1.129 327 Y CA -1.900 56.189 58.100 -0.019 0.000 1.040 327 Y CB 0.905 39.207 38.460 -0.264 0.000 1.310 327 Y HN -0.075 nan 8.280 nan 0.000 0.460 328 H N 2.254 121.374 119.070 0.082 0.000 3.013 328 H HA 0.600 5.158 4.556 0.002 0.000 0.326 328 H C -1.831 173.447 175.328 -0.084 0.000 0.973 328 H CA -1.302 54.748 56.048 0.003 0.000 1.369 328 H CB 0.720 30.481 29.762 -0.003 0.000 1.598 328 H HN 0.821 nan 8.280 nan 0.000 0.518 329 I N 5.609 126.068 120.570 -0.186 0.000 2.331 329 I HA 0.256 4.427 4.170 0.002 0.000 0.292 329 I C -0.352 175.446 176.117 -0.531 0.000 0.998 329 I CA -1.016 60.075 61.300 -0.349 0.000 1.267 329 I CB 1.587 39.459 38.000 -0.213 0.000 1.386 329 I HN 0.311 nan 8.210 nan 0.000 0.476 330 V N 8.265 127.802 119.914 -0.629 0.000 2.304 330 V HA 0.286 4.407 4.120 0.002 0.000 0.278 330 V C -2.281 173.658 176.094 -0.259 0.000 1.018 330 V CA -1.701 60.249 62.300 -0.584 0.000 0.814 330 V CB 1.149 32.425 31.823 -0.912 0.000 1.021 330 V HN 0.572 nan 8.190 nan 0.000 0.440 331 P HA 0.324 nan 4.420 nan 0.000 0.287 331 P C -0.599 176.721 177.300 0.033 0.000 1.294 331 P CA -0.258 62.816 63.100 -0.043 0.000 0.776 331 P CB 0.796 32.468 31.700 -0.048 0.000 0.889 332 I N 3.122 123.773 120.570 0.135 0.000 2.352 332 I HA 0.417 4.588 4.170 0.002 0.000 0.290 332 I C 0.907 177.132 176.117 0.180 0.000 1.036 332 I CA -0.383 61.050 61.300 0.222 0.000 1.336 332 I CB 0.337 38.588 38.000 0.418 0.000 1.407 332 I HN 0.379 nan 8.210 nan 0.000 0.497 333 A N 5.712 128.622 122.820 0.149 0.000 2.468 333 A HA 0.901 5.222 4.320 0.002 0.000 0.270 333 A C -0.010 177.654 177.584 0.133 0.000 1.217 333 A CA -0.604 51.507 52.037 0.123 0.000 0.908 333 A CB 0.649 19.697 19.000 0.080 0.000 1.423 333 A HN 0.696 nan 8.150 nan 0.000 0.459 334 A N 1.246 124.123 122.820 0.094 0.000 2.511 334 A HA 0.522 4.844 4.320 0.002 0.000 0.242 334 A C -1.990 175.638 177.584 0.073 0.000 1.069 334 A CA -0.741 51.336 52.037 0.068 0.000 0.763 334 A CB -0.855 18.145 19.000 0.001 0.000 1.001 334 A HN 0.562 nan 8.150 nan 0.000 0.498 335 P HA 0.148 nan 4.420 nan 0.000 0.268 335 P C 0.336 177.675 177.300 0.066 0.000 1.205 335 P CA 0.100 63.250 63.100 0.083 0.000 0.771 335 P CB 0.358 32.119 31.700 0.102 0.000 0.858 336 T N -1.467 113.135 114.554 0.080 0.000 2.788 336 T HA 0.073 4.424 4.350 0.002 0.000 0.287 336 T C 1.252 175.986 174.700 0.056 0.000 1.007 336 T CA -0.465 61.677 62.100 0.070 0.000 1.005 336 T CB 0.862 69.785 68.868 0.091 0.000 1.012 336 T HN 0.495 nan 8.240 nan 0.000 0.530 337 E N 0.539 120.762 120.200 0.038 0.000 2.065 337 E HA -0.274 4.078 4.350 0.002 0.000 0.201 337 E C 1.996 178.594 176.600 -0.004 0.000 1.016 337 E CA 2.092 58.501 56.400 0.015 0.000 0.818 337 E CB -0.123 29.585 29.700 0.013 0.000 0.749 337 E HN 0.828 nan 8.360 nan 0.000 0.453 338 E N -0.128 120.082 120.200 0.018 0.000 2.153 338 E HA -0.191 4.160 4.350 0.002 0.000 0.194 338 E C 2.041 178.567 176.600 -0.123 0.000 0.988 338 E CA 1.042 57.424 56.400 -0.030 0.000 0.811 338 E CB -0.026 29.718 29.700 0.073 0.000 0.746 338 E HN 0.372 nan 8.360 nan 0.000 0.466 339 E N 0.560 120.800 120.200 0.066 0.000 2.106 339 E HA -0.124 4.227 4.350 0.002 0.000 0.192 339 E C 2.009 178.609 176.600 -0.000 0.000 0.984 339 E CA 0.584 57.058 56.400 0.123 0.000 0.806 339 E CB -0.006 29.825 29.700 0.218 0.000 0.750 339 E HN 0.143 nan 8.360 nan 0.000 0.458 340 R N 0.353 120.852 120.500 -0.001 0.000 2.235 340 R HA 0.042 4.384 4.340 0.002 0.000 0.213 340 R C 1.870 178.140 176.300 -0.048 0.000 1.059 340 R CA 0.747 56.850 56.100 0.005 0.000 0.997 340 R CB 0.015 30.323 30.300 0.014 0.000 0.884 340 R HN 0.044 nan 8.270 nan 0.000 0.462 341 A N 0.495 123.236 122.820 -0.132 0.000 2.238 341 A HA 0.029 4.351 4.320 0.002 0.000 0.208 341 A C 0.380 177.816 177.584 -0.248 0.000 1.177 341 A CA 0.446 52.381 52.037 -0.170 0.000 0.804 341 A CB 0.216 19.103 19.000 -0.189 0.000 0.823 341 A HN 0.073 nan 8.150 nan 0.000 0.482 342 Q N -0.419 119.211 119.800 -0.284 0.000 2.484 342 Q HA 0.427 4.768 4.340 0.002 0.000 0.285 342 Q C -2.925 173.061 176.000 -0.023 0.000 1.097 342 Q CA -2.215 53.391 55.803 -0.327 0.000 0.802 342 Q CB 1.372 29.548 28.738 -0.938 0.000 1.444 342 Q HN 0.060 nan 8.270 nan 0.000 0.429 343 P HA -0.017 nan 4.420 nan 0.000 0.272 343 P C 0.431 177.956 177.300 0.376 0.000 1.230 343 P CA -0.077 63.176 63.100 0.255 0.000 0.788 343 P CB 0.458 32.333 31.700 0.290 0.000 0.949 344 Y N 2.027 122.468 120.300 0.234 0.000 2.062 344 Y HA -0.260 4.292 4.550 0.002 0.000 0.276 344 Y C 1.927 177.988 175.900 0.269 0.000 1.189 344 Y CA 1.940 60.184 58.100 0.239 0.000 1.130 344 Y CB -0.972 37.620 38.460 0.221 0.000 0.959 344 Y HN 0.192 nan 8.280 nan 0.000 0.499 345 L N -1.558 119.715 121.223 0.082 0.000 2.395 345 L HA -0.165 4.176 4.340 0.002 0.000 0.218 345 L C 2.173 178.823 176.870 -0.367 0.000 1.130 345 L CA 0.821 55.506 54.840 -0.258 0.000 0.826 345 L CB -0.708 41.067 42.059 -0.474 0.000 0.941 345 L HN 0.485 nan 8.230 nan 0.000 0.451 346 W N 2.316 123.470 121.300 -0.243 0.000 2.304 346 W HA -0.317 4.345 4.660 0.003 0.000 0.315 346 W C 2.809 179.230 176.519 -0.164 0.000 1.233 346 W CA 2.425 59.734 57.345 -0.060 0.000 1.261 346 W CB -0.079 29.512 29.460 0.220 0.000 1.150 346 W HN 0.145 nan 8.180 nan 0.000 0.494 347 R N -1.024 119.447 120.500 -0.048 0.000 2.193 347 R HA -0.145 4.197 4.340 0.002 0.000 0.229 347 R C 1.587 177.613 176.300 -0.457 0.000 1.110 347 R CA 1.726 57.639 56.100 -0.311 0.000 0.988 347 R CB -1.234 28.840 30.300 -0.377 0.000 0.871 347 R HN 0.265 nan 8.270 nan 0.000 0.458 348 F N -1.018 118.880 119.950 -0.088 0.000 2.437 348 F HA 0.226 4.754 4.527 0.002 0.000 0.288 348 F C 1.777 177.548 175.800 -0.049 0.000 1.085 348 F CA -0.357 57.643 58.000 -0.000 0.000 1.430 348 F CB -0.679 38.184 39.000 -0.228 0.000 1.120 348 F HN -0.115 nan 8.300 nan 0.000 0.556 349 W N 2.185 123.303 121.300 -0.302 0.000 2.350 349 W HA -0.165 4.496 4.660 0.002 0.000 0.289 349 W C 2.590 179.097 176.519 -0.020 0.000 1.215 349 W CA 1.719 58.913 57.345 -0.252 0.000 1.236 349 W CB -0.289 28.710 29.460 -0.768 0.000 1.130 349 W HN -0.024 nan 8.180 nan 0.000 0.541 350 R N -0.626 119.830 120.500 -0.073 0.000 2.241 350 R HA -0.128 4.214 4.340 0.002 0.000 0.224 350 R C 0.862 177.131 176.300 -0.051 0.000 1.101 350 R CA 1.588 57.565 56.100 -0.205 0.000 0.995 350 R CB -0.888 28.978 30.300 -0.723 0.000 0.870 350 R HN 0.285 nan 8.270 nan 0.000 0.463 351 H N 0.056 119.319 119.070 0.321 0.000 2.592 351 H HA 0.275 4.832 4.556 0.002 0.000 0.279 351 H C 0.036 175.604 175.328 0.400 0.000 1.089 351 H CA -0.578 55.690 56.048 0.366 0.000 1.150 351 H CB 0.509 30.476 29.762 0.343 0.000 1.575 351 H HN 0.039 nan 8.280 nan 0.000 0.547 352 I N 4.646 125.486 120.570 0.449 0.000 2.529 352 I HA 0.075 4.246 4.170 0.002 0.000 0.284 352 I C -1.863 174.344 176.117 0.149 0.000 1.082 352 I CA -2.021 59.462 61.300 0.304 0.000 1.406 352 I CB 1.147 39.274 38.000 0.212 0.000 1.405 352 I HN -0.045 nan 8.210 nan 0.000 0.548 353 P HA 0.193 nan 4.420 nan 0.000 0.275 353 P C -0.581 176.705 177.300 -0.024 0.000 1.228 353 P CA -0.436 62.722 63.100 0.096 0.000 0.786 353 P CB 0.944 32.754 31.700 0.184 0.000 0.927 354 A N 3.923 126.701 122.820 -0.070 0.000 2.366 354 A HA 0.151 4.472 4.320 0.002 0.000 0.250 354 A C 0.591 178.169 177.584 -0.010 0.000 1.099 354 A CA -0.354 51.630 52.037 -0.087 0.000 0.794 354 A CB -0.188 18.746 19.000 -0.109 0.000 1.056 354 A HN 0.496 nan 8.150 nan 0.000 0.499 355 R N -0.013 120.487 120.500 -0.000 0.000 2.583 355 R HA 0.095 4.436 4.340 0.002 0.000 0.274 355 R C 0.782 177.046 176.300 -0.061 0.000 0.998 355 R CA 0.881 56.953 56.100 -0.046 0.000 1.081 355 R CB -0.019 30.247 30.300 -0.056 0.000 0.940 355 R HN 0.860 nan 8.270 nan 0.000 0.413 356 R N 0.397 120.801 120.500 -0.161 0.000 3.804 356 R HA -0.205 4.136 4.340 0.002 0.000 0.459 356 R C -0.622 175.822 176.300 0.239 0.000 1.009 356 R CA 1.109 57.181 56.100 -0.047 0.000 1.210 356 R CB -0.636 29.703 30.300 0.065 0.000 1.860 356 R HN 0.728 nan 8.270 nan 0.000 0.526 357 Q N -0.339 119.572 119.800 0.186 0.000 2.195 357 Q HA 0.510 4.852 4.340 0.002 0.000 0.250 357 Q C -0.869 175.410 176.000 0.465 0.000 0.988 357 Q CA -0.587 55.394 55.803 0.297 0.000 0.911 357 Q CB 1.148 29.993 28.738 0.179 0.000 1.258 357 Q HN 0.095 nan 8.270 nan 0.000 0.475 358 F N 0.759 120.875 119.950 0.276 0.000 2.612 358 F HA 0.373 4.902 4.527 0.003 0.000 0.332 358 F C -1.379 174.563 175.800 0.237 0.000 1.167 358 F CA -0.767 57.402 58.000 0.282 0.000 0.970 358 F CB 1.330 40.500 39.000 0.284 0.000 1.234 358 F HN 0.307 nan 8.300 nan 0.000 0.453 359 T N 7.553 122.391 114.554 0.472 0.000 2.771 359 T HA 0.614 4.965 4.350 0.002 0.000 0.281 359 T C -0.003 174.741 174.700 0.073 0.000 0.982 359 T CA -0.335 61.843 62.100 0.129 0.000 0.978 359 T CB 1.223 70.150 68.868 0.099 0.000 0.930 359 T HN 0.408 nan 8.240 nan 0.000 0.447 360 I N 3.369 123.805 120.570 -0.223 0.000 2.339 360 I HA 0.383 4.554 4.170 0.002 0.000 0.290 360 I C -0.780 175.205 176.117 -0.220 0.000 0.994 360 I CA -0.724 60.526 61.300 -0.083 0.000 1.191 360 I CB 0.982 38.842 38.000 -0.234 0.000 1.343 360 I HN 0.531 nan 8.210 nan 0.000 0.458 361 F N 4.158 124.185 119.950 0.128 0.000 2.391 361 F HA 0.212 4.740 4.527 0.002 0.000 0.359 361 F C 0.437 176.309 175.800 0.119 0.000 1.122 361 F CA -0.520 57.529 58.000 0.081 0.000 1.120 361 F CB 0.769 39.796 39.000 0.045 0.000 1.142 361 F HN 0.376 nan 8.300 nan 0.000 0.483 362 D N 5.382 125.877 120.400 0.159 0.000 2.428 362 D HA 0.401 5.043 4.640 0.002 0.000 0.221 362 D C -0.039 176.355 176.300 0.157 0.000 1.123 362 D CA 0.070 54.139 54.000 0.116 0.000 0.869 362 D CB 0.184 40.962 40.800 -0.036 0.000 1.032 362 D HN 0.579 nan 8.370 nan 0.000 0.506 363 R N 0.939 121.554 120.500 0.191 0.000 3.886 363 R HA -0.088 4.253 4.340 0.002 0.000 0.485 363 R C -0.536 175.878 176.300 0.190 0.000 0.294 363 R CA 0.870 57.080 56.100 0.183 0.000 1.518 363 R CB -1.331 29.078 30.300 0.182 0.000 1.161 363 R HN 0.654 nan 8.270 nan 0.000 0.516 364 S N -0.933 114.817 115.700 0.082 0.000 2.761 364 S HA 0.420 4.891 4.470 0.002 0.000 0.290 364 S C 0.001 174.314 174.600 -0.479 0.000 1.222 364 S CA -0.396 57.616 58.200 -0.313 0.000 0.954 364 S CB -0.022 62.659 63.200 -0.864 0.000 1.281 364 S HN 0.917 nan 8.310 nan 0.000 0.527 365 W N -0.165 120.507 121.300 -1.048 0.000 2.611 365 W HA 0.223 4.884 4.660 0.002 0.000 0.251 365 W C 1.108 177.469 176.519 -0.264 0.000 1.265 365 W CA 0.276 56.958 57.345 -1.106 0.000 1.295 365 W CB -0.865 27.866 29.460 -1.215 0.000 1.129 365 W HN 0.621 nan 8.180 nan 0.000 0.630 366 Y N 1.959 122.156 120.300 -0.172 0.000 2.571 366 Y HA 0.073 4.624 4.550 0.002 0.000 0.294 366 Y C 2.671 178.637 175.900 0.111 0.000 1.141 366 Y CA 0.939 59.066 58.100 0.045 0.000 1.308 366 Y CB -0.940 37.563 38.460 0.071 0.000 1.002 366 Y HN 0.136 nan 8.280 nan 0.000 0.551 367 G N 0.515 109.480 108.800 0.275 0.000 2.547 367 G HA2 -0.410 3.551 3.960 0.002 0.000 0.221 367 G HA3 -0.410 3.551 3.960 0.002 0.000 0.221 367 G C 1.766 176.801 174.900 0.224 0.000 1.140 367 G CA 1.369 46.647 45.100 0.298 0.000 0.760 367 G HN 0.378 nan 8.290 nan 0.000 0.583 368 R N 0.255 120.874 120.500 0.199 0.000 2.105 368 R HA -0.053 4.288 4.340 0.002 0.000 0.239 368 R C 2.428 178.687 176.300 -0.068 0.000 1.135 368 R CA 1.799 57.883 56.100 -0.027 0.000 0.967 368 R CB -0.261 29.810 30.300 -0.382 0.000 0.861 368 R HN 0.466 nan 8.270 nan 0.000 0.442 369 V N -2.033 117.839 119.914 -0.071 0.000 3.596 369 V HA 0.234 4.355 4.120 0.002 0.000 0.289 369 V C 1.041 177.009 176.094 -0.210 0.000 1.336 369 V CA 0.184 62.364 62.300 -0.201 0.000 1.137 369 V CB -0.063 31.614 31.823 -0.243 0.000 0.966 369 V HN 0.152 nan 8.190 nan 0.000 0.428 370 L N -1.018 120.145 121.223 -0.100 0.000 3.073 370 L HA 0.398 4.740 4.340 0.002 0.000 0.194 370 L C 2.108 178.916 176.870 -0.103 0.000 1.355 370 L CA 0.598 55.397 54.840 -0.069 0.000 2.306 370 L CB -0.231 41.928 42.059 0.166 0.000 2.239 370 L HN -0.016 nan 8.230 nan 0.000 0.978 371 V N 0.543 120.541 119.914 0.140 0.000 2.392 371 V HA -0.272 3.849 4.120 0.002 0.000 0.249 371 V C 2.261 178.313 176.094 -0.071 0.000 1.059 371 V CA 2.127 64.500 62.300 0.121 0.000 1.051 371 V CB -0.286 31.724 31.823 0.311 0.000 0.658 371 V HN 0.511 nan 8.190 nan 0.000 0.455 372 E N -0.377 119.842 120.200 0.031 0.000 2.077 372 E HA -0.265 4.087 4.350 0.002 0.000 0.193 372 E C 2.384 178.893 176.600 -0.152 0.000 0.989 372 E CA 1.452 57.871 56.400 0.033 0.000 0.800 372 E CB -0.243 29.549 29.700 0.153 0.000 0.746 372 E HN 0.602 nan 8.360 nan 0.000 0.452 373 R N 0.957 121.280 120.500 -0.296 0.000 2.081 373 R HA -0.122 4.219 4.340 0.002 0.000 0.235 373 R C 2.172 178.197 176.300 -0.459 0.000 1.131 373 R CA 1.210 56.956 56.100 -0.590 0.000 0.960 373 R CB -0.144 29.444 30.300 -1.187 0.000 0.856 373 R HN 0.123 nan 8.270 nan 0.000 0.436 374 I N 0.579 120.871 120.570 -0.464 0.000 2.500 374 I HA -0.119 4.052 4.170 0.002 0.000 0.252 374 I C 1.800 177.717 176.117 -0.334 0.000 1.142 374 I CA 0.845 61.885 61.300 -0.434 0.000 1.451 374 I CB 0.027 37.648 38.000 -0.633 0.000 1.093 374 I HN 0.147 nan 8.210 nan 0.000 0.430 375 E N 0.437 120.375 120.200 -0.436 0.000 2.447 375 E HA 0.109 4.460 4.350 0.002 0.000 0.195 375 E C 1.370 177.671 176.600 -0.498 0.000 1.028 375 E CA 0.673 56.732 56.400 -0.569 0.000 0.876 375 E CB 0.386 29.420 29.700 -1.111 0.000 0.885 375 E HN 0.421 nan 8.360 nan 0.000 0.500 376 G N 1.600 110.195 108.800 -0.342 0.000 2.182 376 G HA2 -0.257 3.705 3.960 0.002 0.000 0.248 376 G HA3 -0.257 3.705 3.960 0.002 0.000 0.248 376 G C 0.372 175.286 174.900 0.022 0.000 1.042 376 G CA 0.220 45.260 45.100 -0.099 0.000 0.775 376 G HN 0.179 nan 8.290 nan 0.000 0.501 377 F N 0.093 120.083 119.950 0.067 0.000 2.748 377 F HA 0.285 4.814 4.527 0.002 0.000 0.299 377 F C 2.027 177.870 175.800 0.071 0.000 1.154 377 F CA -0.287 57.756 58.000 0.072 0.000 1.446 377 F CB -0.880 38.170 39.000 0.083 0.000 1.112 377 F HN 0.701 nan 8.300 nan 0.000 0.584 378 C N -1.921 117.513 119.300 0.223 0.000 3.236 378 C HA 0.906 5.368 4.460 0.002 0.000 0.312 378 C C 0.201 175.282 174.990 0.152 0.000 1.374 378 C CA -1.485 57.627 59.018 0.157 0.000 1.455 378 C CB 0.830 28.635 27.740 0.109 0.000 1.834 378 C HN 0.303 nan 8.230 nan 0.000 0.460 379 A N 1.475 124.342 122.820 0.078 0.000 2.332 379 A HA 0.669 4.990 4.320 0.002 0.000 0.258 379 A C -1.427 176.112 177.584 -0.075 0.000 1.087 379 A CA -0.921 51.131 52.037 0.025 0.000 0.802 379 A CB -0.329 18.656 19.000 -0.025 0.000 1.042 379 A HN 0.778 nan 8.150 nan 0.000 0.489 380 P HA -0.207 nan 4.420 nan 0.000 0.216 380 P C 1.557 178.340 177.300 -0.863 0.000 1.153 380 P CA 2.470 65.162 63.100 -0.680 0.000 0.858 380 P CB 0.088 31.581 31.700 -0.344 0.000 0.789 381 A N -0.379 122.181 122.820 -0.433 0.000 1.972 381 A HA -0.213 4.108 4.320 0.002 0.000 0.219 381 A C 1.933 179.343 177.584 -0.289 0.000 1.169 381 A CA 1.923 53.761 52.037 -0.332 0.000 0.635 381 A CB -1.234 17.647 19.000 -0.198 0.000 0.810 381 A HN 0.115 nan 8.150 nan 0.000 0.446 382 D N -0.307 119.950 120.400 -0.239 0.000 2.097 382 D HA -0.162 4.479 4.640 0.002 0.000 0.197 382 D C 2.010 178.245 176.300 -0.109 0.000 0.984 382 D CA 1.526 55.445 54.000 -0.135 0.000 0.826 382 D CB -0.623 40.139 40.800 -0.063 0.000 0.973 382 D HN 0.937 nan 8.370 nan 0.000 0.460 383 W N 1.188 122.407 121.300 -0.135 0.000 2.467 383 W HA 0.056 4.717 4.660 0.002 0.000 0.275 383 W C 1.669 178.057 176.519 -0.219 0.000 1.239 383 W CA -0.025 57.190 57.345 -0.217 0.000 1.266 383 W CB -0.960 28.380 29.460 -0.199 0.000 1.112 383 W HN -0.078 nan 8.180 nan 0.000 0.576 384 L N 1.988 123.013 121.223 -0.330 0.000 2.046 384 L HA -0.220 4.121 4.340 0.002 0.000 0.208 384 L C 3.166 180.091 176.870 0.092 0.000 1.077 384 L CA 2.327 57.114 54.840 -0.088 0.000 0.747 384 L CB -0.439 41.411 42.059 -0.347 0.000 0.896 384 L HN 0.051 nan 8.230 nan 0.000 0.432 385 R N -0.175 120.307 120.500 -0.030 0.000 2.189 385 R HA -0.020 4.321 4.340 0.002 0.000 0.218 385 R C 2.106 178.435 176.300 0.048 0.000 1.074 385 R CA 0.933 57.044 56.100 0.019 0.000 0.991 385 R CB -0.556 29.724 30.300 -0.033 0.000 0.883 385 R HN 0.198 nan 8.270 nan 0.000 0.457 386 A N 1.485 124.293 122.820 -0.020 0.000 1.948 386 A HA -0.197 4.124 4.320 0.002 0.000 0.220 386 A C 1.640 179.245 177.584 0.036 0.000 1.177 386 A CA 1.246 53.264 52.037 -0.031 0.000 0.636 386 A CB -0.790 18.125 19.000 -0.142 0.000 0.815 386 A HN 0.459 nan 8.150 nan 0.000 0.449 387 Y N -0.126 120.273 120.300 0.164 0.000 2.128 387 Y HA -0.123 4.429 4.550 0.002 0.000 0.284 387 Y C 2.801 178.799 175.900 0.162 0.000 1.154 387 Y CA 1.213 59.423 58.100 0.184 0.000 1.149 387 Y CB -1.060 37.505 38.460 0.176 0.000 0.976 387 Y HN 0.311 nan 8.280 nan 0.000 0.505 388 G N -0.598 108.376 108.800 0.290 0.000 2.421 388 G HA2 -0.156 3.805 3.960 0.002 0.000 0.217 388 G HA3 -0.156 3.805 3.960 0.002 0.000 0.217 388 G C 1.415 176.423 174.900 0.180 0.000 1.143 388 G CA 0.711 45.933 45.100 0.203 0.000 0.784 388 G HN 0.412 nan 8.290 nan 0.000 0.541 389 E N 0.025 120.326 120.200 0.168 0.000 2.110 389 E HA -0.047 4.305 4.350 0.002 0.000 0.193 389 E C 2.404 179.122 176.600 0.196 0.000 0.988 389 E CA 0.507 57.012 56.400 0.175 0.000 0.804 389 E CB -0.108 29.687 29.700 0.158 0.000 0.745 389 E HN 0.467 nan 8.360 nan 0.000 0.458 390 I N 1.535 122.216 120.570 0.184 0.000 2.252 390 I HA -0.254 3.917 4.170 0.002 0.000 0.245 390 I C 1.959 178.191 176.117 0.192 0.000 1.102 390 I CA 0.702 62.109 61.300 0.178 0.000 1.385 390 I CB -0.230 37.858 38.000 0.146 0.000 1.064 390 I HN 0.080 nan 8.210 nan 0.000 0.414 391 N N 0.888 119.713 118.700 0.208 0.000 2.120 391 N HA -0.185 4.557 4.740 0.002 0.000 0.188 391 N C 1.428 177.024 175.510 0.143 0.000 1.024 391 N CA 1.408 54.560 53.050 0.171 0.000 0.852 391 N CB -0.453 38.137 38.487 0.172 0.000 1.003 391 N HN 0.317 nan 8.380 nan 0.000 0.424 392 D N 0.153 120.660 120.400 0.177 0.000 2.117 392 D HA -0.118 4.523 4.640 0.002 0.000 0.197 392 D C 1.708 178.157 176.300 0.249 0.000 0.987 392 D CA 0.404 54.520 54.000 0.194 0.000 0.829 392 D CB -0.456 40.473 40.800 0.215 0.000 0.961 392 D HN 0.139 nan 8.370 nan 0.000 0.460 393 F N 2.114 122.092 119.950 0.047 0.000 2.069 393 F HA -0.158 4.370 4.527 0.003 0.000 0.298 393 F C 1.990 177.685 175.800 -0.174 0.000 1.113 393 F CA 1.501 59.456 58.000 -0.076 0.000 1.214 393 F CB -0.491 38.302 39.000 -0.345 0.000 0.978 393 F HN -0.034 nan 8.300 nan 0.000 0.474 394 E N -0.348 119.690 120.200 -0.270 0.000 2.152 394 E HA -0.213 4.139 4.350 0.002 0.000 0.192 394 E C 2.141 178.649 176.600 -0.152 0.000 0.983 394 E CA 1.033 57.212 56.400 -0.368 0.000 0.818 394 E CB -0.301 29.282 29.700 -0.195 0.000 0.758 394 E HN 0.593 nan 8.360 nan 0.000 0.467 395 E N 0.867 121.053 120.200 -0.024 0.000 2.072 395 E HA -0.218 4.134 4.350 0.002 0.000 0.191 395 E C 2.107 178.745 176.600 0.064 0.000 0.985 395 E CA 0.785 57.203 56.400 0.031 0.000 0.801 395 E CB 0.213 29.955 29.700 0.069 0.000 0.750 395 E HN 0.125 nan 8.360 nan 0.000 0.452 396 Q N 0.416 120.289 119.800 0.122 0.000 2.077 396 Q HA -0.199 4.143 4.340 0.002 0.000 0.206 396 Q C 2.457 178.552 176.000 0.157 0.000 0.989 396 Q CA 1.261 57.190 55.803 0.210 0.000 0.853 396 Q CB -0.357 28.647 28.738 0.442 0.000 0.907 396 Q HN 0.427 nan 8.270 nan 0.000 0.418 397 L N -0.113 121.104 121.223 -0.011 0.000 2.005 397 L HA -0.166 4.175 4.340 0.002 0.000 0.207 397 L C 2.677 179.565 176.870 0.029 0.000 1.072 397 L CA 1.372 56.170 54.840 -0.069 0.000 0.744 397 L CB -0.808 41.047 42.059 -0.340 0.000 0.895 397 L HN 0.202 nan 8.230 nan 0.000 0.433 398 S N -0.139 115.552 115.700 -0.014 0.000 2.374 398 S HA -0.249 4.223 4.470 0.002 0.000 0.227 398 S C 1.824 176.461 174.600 0.062 0.000 1.037 398 S CA 1.720 59.929 58.200 0.016 0.000 1.024 398 S CB -0.224 62.969 63.200 -0.012 0.000 0.861 398 S HN 0.411 nan 8.310 nan 0.000 0.456 399 E N -1.064 119.187 120.200 0.086 0.000 2.209 399 E HA -0.170 4.182 4.350 0.002 0.000 0.196 399 E C 1.605 178.282 176.600 0.128 0.000 0.993 399 E CA 1.262 57.721 56.400 0.099 0.000 0.819 399 E CB -0.219 29.549 29.700 0.112 0.000 0.745 399 E HN 0.791 nan 8.360 nan 0.000 0.477 400 Y N -0.094 120.223 120.300 0.029 0.000 2.544 400 Y HA 0.076 4.628 4.550 0.003 0.000 0.286 400 Y C 1.351 177.239 175.900 -0.021 0.000 1.141 400 Y CA 1.124 59.233 58.100 0.013 0.000 1.299 400 Y CB 0.639 39.121 38.460 0.037 0.000 1.030 400 Y HN 0.072 nan 8.280 nan 0.000 0.543 401 G N 0.288 109.085 108.800 -0.004 0.000 2.184 401 G HA2 -0.213 3.748 3.960 0.002 0.000 0.206 401 G HA3 -0.213 3.748 3.960 0.002 0.000 0.206 401 G C 0.071 175.044 174.900 0.122 0.000 0.995 401 G CA -0.040 45.043 45.100 -0.027 0.000 0.651 401 G HN 0.232 nan 8.290 nan 0.000 0.511 402 I N 1.882 122.520 120.570 0.113 0.000 2.533 402 I HA 0.271 4.442 4.170 0.002 0.000 0.284 402 I C 0.798 176.938 176.117 0.038 0.000 1.109 402 I CA -0.100 61.250 61.300 0.085 0.000 1.412 402 I CB 0.745 38.785 38.000 0.066 0.000 1.396 402 I HN -0.001 nan 8.210 nan 0.000 0.543 403 I N 7.214 127.796 120.570 0.020 0.000 2.322 403 I HA 0.152 4.323 4.170 0.002 0.000 0.292 403 I C -0.193 175.890 176.117 -0.057 0.000 1.060 403 I CA -0.294 60.980 61.300 -0.043 0.000 1.309 403 I CB 0.859 38.811 38.000 -0.081 0.000 1.415 403 I HN 0.250 nan 8.210 nan 0.000 0.492 404 V N 7.786 127.641 119.914 -0.098 0.000 2.370 404 V HA 0.424 4.545 4.120 0.002 0.000 0.283 404 V C 0.050 176.010 176.094 -0.224 0.000 1.023 404 V CA -0.599 61.623 62.300 -0.130 0.000 0.857 404 V CB 1.843 33.575 31.823 -0.152 0.000 0.985 404 V HN 0.386 nan 8.190 nan 0.000 0.443 405 V N 5.336 125.081 119.914 -0.283 0.000 2.680 405 V HA 0.592 4.713 4.120 0.002 0.000 0.309 405 V C -0.348 175.292 176.094 -0.756 0.000 1.052 405 V CA -0.911 61.080 62.300 -0.516 0.000 0.908 405 V CB 2.319 33.861 31.823 -0.468 0.000 1.001 405 V HN 0.874 nan 8.190 nan 0.000 0.431 406 K N 3.955 123.718 120.400 -1.061 0.000 2.443 406 K HA 0.664 4.986 4.320 0.002 0.000 0.252 406 K C -1.835 174.127 176.600 -1.063 0.000 0.933 406 K CA -0.384 55.189 56.287 -1.189 0.000 0.792 406 K CB 2.265 33.722 32.500 -1.738 0.000 1.185 406 K HN 0.421 nan 8.250 nan 0.000 0.425 407 F N 2.179 121.928 119.950 -0.335 0.000 2.493 407 F HA 0.338 4.867 4.527 0.002 0.000 0.329 407 F C -0.485 175.490 175.800 0.292 0.000 1.126 407 F CA -0.758 57.199 58.000 -0.072 0.000 0.937 407 F CB 1.277 40.044 39.000 -0.389 0.000 1.146 407 F HN 0.474 nan 8.300 nan 0.000 0.442 408 W N 6.630 128.164 121.300 0.390 0.000 2.318 408 W HA 0.572 5.233 4.660 0.002 0.000 0.315 408 W C -2.081 174.522 176.519 0.140 0.000 1.033 408 W CA -1.120 56.326 57.345 0.168 0.000 1.275 408 W CB 1.392 30.796 29.460 -0.093 0.000 1.250 408 W HN 0.316 nan 8.180 nan 0.000 0.421 409 L N 5.959 126.870 121.223 -0.520 0.000 2.260 409 L HA 0.426 4.767 4.340 0.002 0.000 0.289 409 L C 0.457 177.035 176.870 -0.486 0.000 1.057 409 L CA 0.017 54.666 54.840 -0.317 0.000 0.811 409 L CB 1.105 43.050 42.059 -0.190 0.000 1.184 409 L HN 0.446 nan 8.230 nan 0.000 0.429 410 A N 6.146 128.915 122.820 -0.085 0.000 2.288 410 A HA 0.830 5.151 4.320 0.002 0.000 0.320 410 A C -0.335 177.318 177.584 0.115 0.000 1.217 410 A CA -0.503 51.612 52.037 0.130 0.000 0.840 410 A CB 0.427 19.627 19.000 0.334 0.000 1.179 410 A HN 0.707 nan 8.150 nan 0.000 0.504 411 I N -0.429 120.234 120.570 0.156 0.000 2.957 411 I HA 0.740 4.912 4.170 0.002 0.000 0.310 411 I C -0.529 175.751 176.117 0.273 0.000 1.063 411 I CA -1.170 60.221 61.300 0.152 0.000 1.033 411 I CB 2.126 40.177 38.000 0.085 0.000 1.230 411 I HN 0.656 nan 8.210 nan 0.000 0.447 412 D N 1.898 122.383 120.400 0.141 0.000 2.383 412 D HA 0.159 4.800 4.640 0.002 0.000 0.248 412 D C 0.619 176.802 176.300 -0.195 0.000 1.170 412 D CA -0.676 53.378 54.000 0.090 0.000 0.977 412 D CB 1.305 42.105 40.800 -0.001 0.000 1.120 412 D HN 0.686 nan 8.370 nan 0.000 0.481 413 K N -0.661 119.378 120.400 -0.602 0.000 2.148 413 K HA -0.208 4.113 4.320 0.002 0.000 0.204 413 K C 1.762 177.997 176.600 -0.609 0.000 1.050 413 K CA 1.241 56.812 56.287 -1.194 0.000 0.942 413 K CB 0.068 31.723 32.500 -1.409 0.000 0.724 413 K HN 0.378 nan 8.250 nan 0.000 0.446 414 Q N -0.530 119.049 119.800 -0.368 0.000 2.123 414 Q HA -0.062 4.279 4.340 0.002 0.000 0.199 414 Q C 1.931 177.811 176.000 -0.200 0.000 0.966 414 Q CA 1.726 57.385 55.803 -0.240 0.000 0.845 414 Q CB -0.367 28.272 28.738 -0.166 0.000 0.907 414 Q HN 0.206 nan 8.270 nan 0.000 0.439 415 T N 0.715 115.161 114.554 -0.180 0.000 2.788 415 T HA -0.154 4.197 4.350 0.002 0.000 0.268 415 T C 0.954 175.552 174.700 -0.169 0.000 1.044 415 T CA 0.719 62.739 62.100 -0.132 0.000 1.139 415 T CB -0.130 68.689 68.868 -0.081 0.000 0.867 415 T HN 0.358 nan 8.240 nan 0.000 0.454 419 R N 0.482 120.978 120.500 -0.007 0.000 2.092 419 R HA 0.032 4.373 4.340 0.002 0.000 0.231 419 R C 2.125 178.519 176.300 0.156 0.000 1.119 419 R CA 1.306 57.430 56.100 0.039 0.000 0.970 419 R CB -0.228 30.088 30.300 0.027 0.000 0.864 419 R HN -0.011 nan 8.270 nan 0.000 0.440 420 F N 1.668 121.563 119.950 -0.092 0.000 2.095 420 F HA -0.179 4.349 4.527 0.002 0.000 0.298 420 F C 2.167 177.945 175.800 -0.036 0.000 1.104 420 F CA 1.218 59.144 58.000 -0.123 0.000 1.232 420 F CB -0.537 38.332 39.000 -0.218 0.000 0.987 420 F HN -0.071 nan 8.300 nan 0.000 0.475 421 K N -0.032 120.489 120.400 0.202 0.000 2.002 421 K HA -0.229 4.092 4.320 0.002 0.000 0.209 421 K C 2.056 178.694 176.600 0.063 0.000 1.048 421 K CA 1.704 58.070 56.287 0.131 0.000 0.930 421 K CB -0.419 32.142 32.500 0.101 0.000 0.714 421 K HN 0.227 nan 8.250 nan 0.000 0.438 422 E N 0.980 121.198 120.200 0.030 0.000 2.097 422 E HA -0.244 4.107 4.350 0.002 0.000 0.196 422 E C 2.047 178.622 176.600 -0.041 0.000 1.000 422 E CA 1.386 57.777 56.400 -0.016 0.000 0.804 422 E CB 0.134 29.810 29.700 -0.041 0.000 0.740 422 E HN 0.187 nan 8.360 nan 0.000 0.454 423 R N 0.128 120.602 120.500 -0.043 0.000 2.075 423 R HA -0.100 4.242 4.340 0.002 0.000 0.232 423 R C 2.417 178.726 176.300 0.015 0.000 1.126 423 R CA 1.496 57.556 56.100 -0.066 0.000 0.963 423 R CB -0.160 30.111 30.300 -0.049 0.000 0.858 423 R HN 0.270 nan 8.270 nan 0.000 0.435 424 E N 0.894 121.109 120.200 0.024 0.000 2.097 424 E HA -0.233 4.118 4.350 0.002 0.000 0.196 424 E C 1.561 178.180 176.600 0.032 0.000 1.000 424 E CA 1.646 58.075 56.400 0.047 0.000 0.804 424 E CB 0.028 29.782 29.700 0.090 0.000 0.740 424 E HN 0.416 nan 8.360 nan 0.000 0.454 425 K N 0.783 121.192 120.400 0.014 0.000 2.404 425 K HA 0.039 4.360 4.320 0.002 0.000 0.194 425 K C 0.648 177.222 176.600 -0.043 0.000 1.023 425 K CA 0.360 56.642 56.287 -0.008 0.000 1.094 425 K CB 0.052 32.550 32.500 -0.004 0.000 0.841 425 K HN -0.040 nan 8.250 nan 0.000 0.523 426 T N 0.306 114.835 114.554 -0.041 0.000 2.898 426 T HA 0.177 4.529 4.350 0.002 0.000 0.301 426 T C -1.692 172.906 174.700 -0.171 0.000 1.049 426 T CA -1.485 60.546 62.100 -0.114 0.000 1.095 426 T CB 0.992 69.882 68.868 0.036 0.000 0.976 426 T HN -0.024 nan 8.240 nan 0.000 0.539 427 P HA 0.171 nan 4.420 nan 0.000 0.256 427 P C -1.003 176.136 177.300 -0.268 0.000 1.384 427 P CA -0.264 62.648 63.100 -0.314 0.000 0.879 427 P CB -0.340 31.157 31.700 -0.337 0.000 1.403 428 Y N 0.446 120.801 120.300 0.091 0.000 2.367 428 Y HA 0.294 4.845 4.550 0.002 0.000 0.342 428 Y C 1.759 177.686 175.900 0.045 0.000 0.979 428 Y CA -0.925 57.224 58.100 0.082 0.000 1.161 428 Y CB 0.956 39.529 38.460 0.189 0.000 1.155 428 Y HN -0.223 nan 8.280 nan 0.000 0.503 429 K N 2.251 122.737 120.400 0.145 0.000 2.147 429 K HA -0.186 4.136 4.320 0.002 0.000 0.205 429 K C 2.003 178.607 176.600 0.006 0.000 1.049 429 K CA 1.484 57.806 56.287 0.059 0.000 0.936 429 K CB 0.039 32.559 32.500 0.032 0.000 0.722 429 K HN 0.676 nan 8.250 nan 0.000 0.446 430 R N -0.093 120.367 120.500 -0.067 0.000 2.127 430 R HA -0.166 4.176 4.340 0.002 0.000 0.238 430 R C 1.055 177.214 176.300 -0.236 0.000 1.134 430 R CA 1.528 57.495 56.100 -0.221 0.000 0.975 430 R CB -0.531 29.523 30.300 -0.410 0.000 0.865 430 R HN 0.214 nan 8.270 nan 0.000 0.447 431 Y N 1.381 121.700 120.300 0.031 0.000 2.490 431 Y HA 0.175 4.727 4.550 0.002 0.000 0.281 431 Y C 0.529 176.401 175.900 -0.048 0.000 1.174 431 Y CA -0.723 57.378 58.100 0.001 0.000 1.295 431 Y CB -0.212 38.284 38.460 0.060 0.000 1.062 431 Y HN -0.032 nan 8.280 nan 0.000 0.522 432 K N 1.619 122.066 120.400 0.077 0.000 2.511 432 K HA -0.021 4.300 4.320 0.002 0.000 0.280 432 K C -0.450 176.094 176.600 -0.093 0.000 1.008 432 K CA 0.273 56.565 56.287 0.009 0.000 1.050 432 K CB -0.045 32.462 32.500 0.012 0.000 0.889 432 K HN 0.006 nan 8.250 nan 0.000 0.484 433 I N 5.336 125.802 120.570 -0.173 0.000 2.396 433 I HA 0.051 4.222 4.170 0.002 0.000 0.289 433 I C 0.835 176.802 176.117 -0.250 0.000 1.056 433 I CA -0.011 61.027 61.300 -0.437 0.000 1.365 433 I CB 0.001 37.530 38.000 -0.786 0.000 1.407 433 I HN 0.876 nan 8.210 nan 0.000 0.509 434 T N 2.124 116.525 114.554 -0.254 0.000 2.824 434 T HA 0.261 4.613 4.350 0.002 0.000 0.277 434 T C 1.204 175.938 174.700 0.056 0.000 0.975 434 T CA -0.589 61.476 62.100 -0.058 0.000 0.966 434 T CB 1.137 69.981 68.868 -0.041 0.000 1.054 434 T HN 0.682 nan 8.240 nan 0.000 0.533 435 E N 0.140 120.437 120.200 0.162 0.000 2.153 435 E HA -0.193 4.159 4.350 0.002 0.000 0.194 435 E C 1.727 178.454 176.600 0.213 0.000 0.988 435 E CA 1.176 57.728 56.400 0.254 0.000 0.811 435 E CB -0.272 29.532 29.700 0.173 0.000 0.746 435 E HN 0.811 nan 8.360 nan 0.000 0.466 436 E N 0.708 120.983 120.200 0.125 0.000 2.152 436 E HA -0.150 4.201 4.350 0.002 0.000 0.192 436 E C 1.483 178.139 176.600 0.093 0.000 0.983 436 E CA 1.019 57.492 56.400 0.121 0.000 0.818 436 E CB 0.065 29.825 29.700 0.100 0.000 0.758 436 E HN 0.335 nan 8.360 nan 0.000 0.467 437 D N -0.015 120.369 120.400 -0.027 0.000 2.117 437 D HA -0.159 4.483 4.640 0.002 0.000 0.197 437 D C 1.522 177.824 176.300 0.004 0.000 0.987 437 D CA 0.901 54.814 54.000 -0.145 0.000 0.829 437 D CB -0.377 40.068 40.800 -0.592 0.000 0.961 437 D HN 0.313 nan 8.370 nan 0.000 0.460 438 W N 1.286 122.662 121.300 0.126 0.000 2.402 438 W HA -0.020 4.641 4.660 0.002 0.000 0.286 438 W C 2.651 179.272 176.519 0.169 0.000 1.221 438 W CA 0.165 57.620 57.345 0.184 0.000 1.257 438 W CB -0.137 29.392 29.460 0.115 0.000 1.120 438 W HN -0.073 nan 8.180 nan 0.000 0.551 439 R N 0.929 121.640 120.500 0.352 0.000 2.073 439 R HA -0.178 4.164 4.340 0.002 0.000 0.234 439 R C 1.858 178.314 176.300 0.259 0.000 1.134 439 R CA 2.066 58.323 56.100 0.261 0.000 0.952 439 R CB -0.504 29.922 30.300 0.209 0.000 0.850 439 R HN 0.052 nan 8.270 nan 0.000 0.433 440 N N 0.524 119.365 118.700 0.235 0.000 2.166 440 N HA -0.200 4.541 4.740 0.002 0.000 0.186 440 N C 1.713 177.376 175.510 0.255 0.000 1.019 440 N CA 1.371 54.549 53.050 0.213 0.000 0.856 440 N CB -0.389 38.117 38.487 0.031 0.000 0.993 440 N HN 0.308 nan 8.380 nan 0.000 0.426 441 R N 0.962 121.644 120.500 0.304 0.000 2.075 441 R HA -0.093 4.248 4.340 0.002 0.000 0.232 441 R C 1.106 177.622 176.300 0.361 0.000 1.126 441 R CA 1.552 57.867 56.100 0.359 0.000 0.963 441 R CB -0.257 30.261 30.300 0.362 0.000 0.858 441 R HN 0.066 nan 8.270 nan 0.000 0.435 442 D N 0.075 120.668 120.400 0.322 0.000 2.228 442 D HA -0.142 4.499 4.640 0.002 0.000 0.203 442 D C 0.733 177.180 176.300 0.245 0.000 0.988 442 D CA 1.303 55.454 54.000 0.253 0.000 0.864 442 D CB 0.216 41.142 40.800 0.210 0.000 0.928 442 D HN 0.226 nan 8.370 nan 0.000 0.469 443 K N -0.342 120.233 120.400 0.292 0.000 2.493 443 K HA 0.009 4.331 4.320 0.002 0.000 0.207 443 K C 1.105 177.915 176.600 0.350 0.000 1.033 443 K CA -0.466 55.979 56.287 0.264 0.000 1.161 443 K CB 0.206 32.844 32.500 0.230 0.000 0.873 443 K HN 0.303 nan 8.250 nan 0.000 0.491 444 W N 2.585 124.003 121.300 0.198 0.000 2.290 444 W HA -0.301 4.360 4.660 0.002 0.000 0.318 444 W C 0.495 177.100 176.519 0.144 0.000 1.248 444 W CA 1.962 59.408 57.345 0.169 0.000 1.263 444 W CB 0.062 29.570 29.460 0.081 0.000 1.147 444 W HN 0.197 nan 8.180 nan 0.000 0.494 445 D N -0.390 120.170 120.400 0.266 0.000 2.183 445 D HA -0.154 4.488 4.640 0.002 0.000 0.203 445 D C 2.204 178.493 176.300 -0.019 0.000 0.969 445 D CA 1.236 55.313 54.000 0.129 0.000 0.842 445 D CB -0.534 40.350 40.800 0.139 0.000 0.957 445 D HN 0.414 nan 8.370 nan 0.000 0.484 446 Q N -0.702 119.075 119.800 -0.039 0.000 2.119 446 Q HA -0.139 4.202 4.340 0.002 0.000 0.201 446 Q C 1.828 177.633 176.000 -0.324 0.000 0.972 446 Q CA 0.919 56.609 55.803 -0.188 0.000 0.847 446 Q CB -0.064 28.537 28.738 -0.228 0.000 0.903 446 Q HN 0.432 nan 8.270 nan 0.000 0.433 447 Y N -0.437 119.731 120.300 -0.220 0.000 2.242 447 Y HA -0.207 4.345 4.550 0.002 0.000 0.291 447 Y C 2.301 177.958 175.900 -0.406 0.000 1.137 447 Y CA 0.776 58.694 58.100 -0.304 0.000 1.181 447 Y CB -0.150 38.137 38.460 -0.288 0.000 0.989 447 Y HN -0.092 nan 8.280 nan 0.000 0.527 448 V N 0.122 119.867 119.914 -0.281 0.000 2.287 448 V HA -0.318 3.803 4.120 0.002 0.000 0.248 448 V C 1.825 177.758 176.094 -0.268 0.000 1.053 448 V CA 2.172 64.300 62.300 -0.287 0.000 1.027 448 V CB -0.525 31.201 31.823 -0.162 0.000 0.646 448 V HN 0.387 nan 8.190 nan 0.000 0.447 449 D N 0.253 120.522 120.400 -0.218 0.000 2.117 449 D HA -0.100 4.542 4.640 0.002 0.000 0.198 449 D C 2.230 178.375 176.300 -0.258 0.000 0.982 449 D CA 1.645 55.523 54.000 -0.203 0.000 0.828 449 D CB -0.299 40.405 40.800 -0.161 0.000 0.967 449 D HN 0.447 nan 8.370 nan 0.000 0.464 450 A N 0.590 123.218 122.820 -0.321 0.000 1.930 450 A HA -0.112 4.209 4.320 0.002 0.000 0.217 450 A C 2.518 179.882 177.584 -0.367 0.000 1.175 450 A CA 1.032 52.860 52.037 -0.349 0.000 0.627 450 A CB -0.608 18.132 19.000 -0.434 0.000 0.815 450 A HN 0.142 nan 8.150 nan 0.000 0.443 451 V N -0.093 119.514 119.914 -0.510 0.000 2.358 451 V HA -0.146 3.976 4.120 0.002 0.000 0.246 451 V C 2.831 178.574 176.094 -0.584 0.000 1.047 451 V CA 1.755 63.602 62.300 -0.756 0.000 1.035 451 V CB -1.480 29.625 31.823 -1.196 0.000 0.658 451 V HN 0.599 nan 8.190 nan 0.000 0.452 452 G N 0.017 108.561 108.800 -0.427 0.000 2.491 452 G HA2 -0.216 3.746 3.960 0.002 0.000 0.218 452 G HA3 -0.216 3.746 3.960 0.002 0.000 0.218 452 G C 0.641 175.387 174.900 -0.257 0.000 1.180 452 G CA 0.917 45.836 45.100 -0.301 0.000 0.774 452 G HN 0.489 nan 8.290 nan 0.000 0.562 456 D N 1.375 121.697 120.400 -0.130 0.000 2.117 456 D HA -0.109 4.532 4.640 0.002 0.000 0.197 456 D C 2.055 178.320 176.300 -0.058 0.000 0.987 456 D CA 1.585 55.530 54.000 -0.091 0.000 0.829 456 D CB -0.004 40.720 40.800 -0.127 0.000 0.961 456 D HN 0.452 nan 8.370 nan 0.000 0.460 457 R N -0.948 119.502 120.500 -0.083 0.000 2.312 457 R HA 0.122 4.463 4.340 0.002 0.000 0.205 457 R C 1.276 177.666 176.300 0.151 0.000 0.904 457 R CA 0.868 56.937 56.100 -0.052 0.000 1.052 457 R CB 0.550 30.638 30.300 -0.354 0.000 1.014 457 R HN 0.171 nan 8.270 nan 0.000 0.503 458 T N -4.636 110.071 114.554 0.255 0.000 3.130 458 T HA 0.123 4.475 4.350 0.002 0.000 0.288 458 T C 0.373 175.316 174.700 0.404 0.000 0.936 458 T CA -0.402 61.943 62.100 0.407 0.000 0.897 458 T CB 0.614 69.906 68.868 0.707 0.000 1.178 458 T HN -0.095 nan 8.240 nan 0.000 0.543 459 S N 3.416 119.333 115.700 0.361 0.000 2.494 459 S HA 0.486 4.957 4.470 0.002 0.000 0.312 459 S C 0.463 175.143 174.600 0.135 0.000 1.121 459 S CA -0.378 58.001 58.200 0.298 0.000 1.068 459 S CB -0.478 62.891 63.200 0.282 0.000 1.141 459 S HN 0.699 nan 8.310 nan 0.000 0.527 460 T N 1.148 115.752 114.554 0.084 0.000 2.937 460 T HA 0.428 4.779 4.350 0.002 0.000 0.283 460 T C 1.024 175.735 174.700 0.018 0.000 1.012 460 T CA -0.825 61.308 62.100 0.055 0.000 0.997 460 T CB 1.130 70.033 68.868 0.059 0.000 1.136 460 T HN 0.516 nan 8.240 nan 0.000 0.551 461 E N -0.267 119.942 120.200 0.016 0.000 2.110 461 E HA -0.103 4.249 4.350 0.002 0.000 0.193 461 E C 1.732 178.323 176.600 -0.015 0.000 0.988 461 E CA 0.951 57.351 56.400 0.001 0.000 0.804 461 E CB -0.190 29.515 29.700 0.008 0.000 0.745 461 E HN 0.694 nan 8.360 nan 0.000 0.458 462 I N 0.243 120.807 120.570 -0.010 0.000 2.286 462 I HA -0.119 4.052 4.170 0.002 0.000 0.245 462 I C 0.816 176.898 176.117 -0.059 0.000 1.104 462 I CA 0.855 62.141 61.300 -0.024 0.000 1.397 462 I CB 0.215 38.211 38.000 -0.007 0.000 1.072 462 I HN 0.057 nan 8.210 nan 0.000 0.417 463 A N 1.484 124.264 122.820 -0.066 0.000 2.943 463 A HA 0.485 4.807 4.320 0.002 0.000 0.327 463 A C -2.637 174.848 177.584 -0.165 0.000 1.141 463 A CA -1.219 50.738 52.037 -0.134 0.000 0.773 463 A CB -0.180 18.741 19.000 -0.132 0.000 1.143 463 A HN -0.111 nan 8.150 nan 0.000 0.463 464 P HA 0.147 nan 4.420 nan 0.000 0.271 464 P C -0.640 176.505 177.300 -0.258 0.000 1.218 464 P CA 0.031 63.057 63.100 -0.123 0.000 0.780 464 P CB 0.439 32.094 31.700 -0.074 0.000 0.901 465 W N 1.030 122.260 121.300 -0.117 0.000 2.287 465 W HA 0.237 4.899 4.660 0.003 0.000 0.313 465 W C 0.308 176.759 176.519 -0.112 0.000 1.267 465 W CA 0.317 57.572 57.345 -0.150 0.000 1.201 465 W CB 0.503 29.883 29.460 -0.133 0.000 1.196 465 W HN 0.136 nan 8.180 nan 0.000 0.536 466 T N 5.704 120.315 114.554 0.095 0.000 2.753 466 T HA 0.289 4.640 4.350 0.002 0.000 0.297 466 T C -0.460 174.422 174.700 0.303 0.000 0.981 466 T CA -0.709 61.470 62.100 0.131 0.000 0.956 466 T CB 0.183 69.066 68.868 0.025 0.000 0.936 466 T HN -0.103 nan 8.240 nan 0.000 0.463 467 L N 4.709 126.092 121.223 0.267 0.000 2.278 467 L HA 0.370 4.712 4.340 0.002 0.000 0.287 467 L C 0.004 177.037 176.870 0.271 0.000 1.072 467 L CA -0.264 54.751 54.840 0.292 0.000 0.819 467 L CB 0.749 42.931 42.059 0.205 0.000 1.176 467 L HN 0.384 nan 8.230 nan 0.000 0.435 468 V N 3.426 123.505 119.914 0.274 0.000 2.328 468 V HA 0.283 4.405 4.120 0.002 0.000 0.278 468 V C 0.084 176.304 176.094 0.211 0.000 1.021 468 V CA -0.951 61.483 62.300 0.224 0.000 0.838 468 V CB 1.292 33.206 31.823 0.151 0.000 0.999 468 V HN 0.650 nan 8.190 nan 0.000 0.447 469 E N 3.421 123.788 120.200 0.277 0.000 2.265 469 E HA 0.456 4.807 4.350 0.002 0.000 0.272 469 E C 0.625 177.360 176.600 0.225 0.000 1.067 469 E CA 0.326 56.857 56.400 0.217 0.000 0.900 469 E CB 1.079 30.868 29.700 0.148 0.000 1.017 469 E HN 0.786 nan 8.360 nan 0.000 0.431 470 A N 3.640 126.534 122.820 0.123 0.000 2.585 470 A HA 0.118 4.440 4.320 0.002 0.000 0.266 470 A C 1.023 178.633 177.584 0.044 0.000 1.178 470 A CA -0.360 51.729 52.037 0.087 0.000 0.966 470 A CB 0.182 19.200 19.000 0.030 0.000 1.170 470 A HN 0.387 nan 8.150 nan 0.000 0.558 471 N N 1.245 119.965 118.700 0.032 0.000 2.223 471 N HA -0.092 4.649 4.740 0.002 0.000 0.185 471 N C -0.006 175.501 175.510 -0.005 0.000 1.016 471 N CA 1.231 54.281 53.050 -0.001 0.000 0.863 471 N CB -0.055 38.421 38.487 -0.018 0.000 0.983 471 N HN 0.597 nan 8.380 nan 0.000 0.429 472 D N -0.127 120.287 120.400 0.023 0.000 2.392 472 D HA 0.193 4.834 4.640 0.002 0.000 0.228 472 D C 0.435 176.765 176.300 0.051 0.000 1.074 472 D CA -0.313 53.709 54.000 0.037 0.000 0.838 472 D CB 0.891 41.747 40.800 0.094 0.000 1.067 472 D HN -0.142 nan 8.370 nan 0.000 0.511 473 K N 2.234 122.621 120.400 -0.020 0.000 2.152 473 K HA -0.114 4.207 4.320 0.002 0.000 0.206 473 K C 1.776 178.325 176.600 -0.085 0.000 1.048 473 K CA 1.010 57.269 56.287 -0.046 0.000 0.933 473 K CB 0.243 32.693 32.500 -0.083 0.000 0.721 473 K HN 0.375 nan 8.250 nan 0.000 0.447 474 R N 0.027 120.404 120.500 -0.204 0.000 2.070 474 R HA -0.122 4.220 4.340 0.002 0.000 0.233 474 R C 2.203 178.532 176.300 0.048 0.000 1.137 474 R CA 1.657 57.523 56.100 -0.390 0.000 0.945 474 R CB -0.580 29.308 30.300 -0.687 0.000 0.845 474 R HN 0.141 nan 8.270 nan 0.000 0.430 475 F N 1.682 121.615 119.950 -0.029 0.000 2.091 475 F HA -0.284 4.245 4.527 0.003 0.000 0.299 475 F C 2.325 178.137 175.800 0.020 0.000 1.103 475 F CA 1.681 59.692 58.000 0.018 0.000 1.228 475 F CB -0.365 38.649 39.000 0.023 0.000 0.984 475 F HN 0.048 nan 8.300 nan 0.000 0.477 476 A N 0.308 123.217 122.820 0.149 0.000 1.902 476 A HA -0.207 4.114 4.320 0.002 0.000 0.217 476 A C 2.285 179.831 177.584 -0.063 0.000 1.181 476 A CA 1.894 53.957 52.037 0.042 0.000 0.623 476 A CB -0.723 18.315 19.000 0.062 0.000 0.818 476 A HN 0.471 nan 8.150 nan 0.000 0.443 477 R N -0.839 119.651 120.500 -0.016 0.000 2.066 477 R HA -0.056 4.285 4.340 0.002 0.000 0.232 477 R C 2.057 178.334 176.300 -0.038 0.000 1.131 477 R CA 1.450 57.546 56.100 -0.007 0.000 0.955 477 R CB -0.533 29.829 30.300 0.104 0.000 0.851 477 R HN 0.380 nan 8.270 nan 0.000 0.432 478 V N 1.384 121.284 119.914 -0.022 0.000 2.307 478 V HA -0.261 3.860 4.120 0.002 0.000 0.245 478 V C 2.321 178.309 176.094 -0.176 0.000 1.045 478 V CA 1.783 64.031 62.300 -0.088 0.000 1.024 478 V CB -0.456 31.332 31.823 -0.058 0.000 0.651 478 V HN 0.299 nan 8.190 nan 0.000 0.449 479 K N 0.027 120.251 120.400 -0.294 0.000 2.063 479 K HA -0.186 4.136 4.320 0.002 0.000 0.208 479 K C 2.044 178.553 176.600 -0.151 0.000 1.048 479 K CA 1.741 57.863 56.287 -0.274 0.000 0.928 479 K CB -0.275 32.003 32.500 -0.370 0.000 0.713 479 K HN 0.303 nan 8.250 nan 0.000 0.442 480 V N 1.557 121.322 119.914 -0.248 0.000 2.233 480 V HA -0.299 3.822 4.120 0.002 0.000 0.247 480 V C 2.356 178.363 176.094 -0.146 0.000 1.050 480 V CA 1.966 63.988 62.300 -0.463 0.000 1.010 480 V CB -0.430 31.051 31.823 -0.569 0.000 0.637 480 V HN 0.331 nan 8.190 nan 0.000 0.444 481 L N -0.597 120.569 121.223 -0.095 0.000 2.012 481 L HA -0.222 4.119 4.340 0.002 0.000 0.210 481 L C 2.746 179.599 176.870 -0.029 0.000 1.073 481 L CA 2.071 56.889 54.840 -0.036 0.000 0.748 481 L CB -0.561 41.467 42.059 -0.050 0.000 0.891 481 L HN 0.242 nan 8.230 nan 0.000 0.431 482 R N -0.686 119.784 120.500 -0.050 0.000 2.096 482 R HA -0.148 4.193 4.340 0.002 0.000 0.235 482 R C 2.210 178.501 176.300 -0.015 0.000 1.127 482 R CA 1.875 57.947 56.100 -0.046 0.000 0.968 482 R CB -0.198 30.060 30.300 -0.070 0.000 0.861 482 R HN 0.295 nan 8.270 nan 0.000 0.440 483 T N 1.130 115.709 114.554 0.043 0.000 2.708 483 T HA -0.108 4.243 4.350 0.002 0.000 0.266 483 T C 1.815 176.544 174.700 0.049 0.000 1.037 483 T CA 1.536 63.687 62.100 0.086 0.000 1.146 483 T CB -0.146 68.885 68.868 0.271 0.000 0.865 483 T HN 0.189 nan 8.240 nan 0.000 0.435 484 I N 1.659 122.297 120.570 0.115 0.000 2.163 484 I HA -0.233 3.938 4.170 0.002 0.000 0.243 484 I C 2.454 178.519 176.117 -0.087 0.000 1.085 484 I CA 1.100 62.411 61.300 0.020 0.000 1.347 484 I CB -0.420 37.615 38.000 0.057 0.000 1.044 484 I HN 0.197 nan 8.210 nan 0.000 0.408 485 N N 0.738 119.390 118.700 -0.080 0.000 2.142 485 N HA -0.158 4.584 4.740 0.002 0.000 0.186 485 N C 1.450 176.876 175.510 -0.140 0.000 1.023 485 N CA 1.319 54.295 53.050 -0.123 0.000 0.852 485 N CB -0.463 37.969 38.487 -0.092 0.000 0.998 485 N HN 0.317 nan 8.380 nan 0.000 0.424 486 D N 1.009 121.348 120.400 -0.102 0.000 2.117 486 D HA -0.068 4.573 4.640 0.002 0.000 0.197 486 D C 1.819 178.038 176.300 -0.134 0.000 0.987 486 D CA 1.121 55.061 54.000 -0.100 0.000 0.829 486 D CB -0.339 40.420 40.800 -0.067 0.000 0.961 486 D HN 0.225 nan 8.370 nan 0.000 0.460 487 A N 0.553 123.288 122.820 -0.141 0.000 1.933 487 A HA -0.133 4.188 4.320 0.002 0.000 0.218 487 A C 2.367 179.806 177.584 -0.242 0.000 1.175 487 A CA 0.929 52.865 52.037 -0.168 0.000 0.628 487 A CB -0.667 18.236 19.000 -0.162 0.000 0.814 487 A HN 0.205 nan 8.150 nan 0.000 0.444 488 I N -0.530 119.860 120.570 -0.299 0.000 2.202 488 I HA -0.245 3.926 4.170 0.002 0.000 0.242 488 I C 2.506 178.216 176.117 -0.679 0.000 1.091 488 I CA 1.542 62.547 61.300 -0.491 0.000 1.368 488 I CB -0.540 37.169 38.000 -0.484 0.000 1.058 488 I HN 0.393 nan 8.210 nan 0.000 0.410 489 E N 1.114 121.048 120.200 -0.442 0.000 2.058 489 E HA -0.265 4.087 4.350 0.002 0.000 0.194 489 E C 2.371 178.854 176.600 -0.195 0.000 0.997 489 E CA 1.414 57.639 56.400 -0.291 0.000 0.801 489 E CB -0.258 29.356 29.700 -0.144 0.000 0.746 489 E HN 0.531 nan 8.360 nan 0.000 0.450 490 A N 1.461 124.176 122.820 -0.175 0.000 1.948 490 A HA -0.210 4.111 4.320 0.002 0.000 0.220 490 A C 2.365 179.880 177.584 -0.115 0.000 1.177 490 A CA 1.981 53.949 52.037 -0.116 0.000 0.636 490 A CB -0.593 18.343 19.000 -0.108 0.000 0.815 490 A HN 0.318 nan 8.150 nan 0.000 0.449 491 A N -1.574 121.118 122.820 -0.213 0.000 1.929 491 A HA 0.056 4.378 4.320 0.002 0.000 0.216 491 A C 2.065 179.630 177.584 -0.032 0.000 1.176 491 A CA 1.341 53.255 52.037 -0.205 0.000 0.628 491 A CB -0.650 18.069 19.000 -0.468 0.000 0.816 491 A HN 0.529 nan 8.150 nan 0.000 0.444 492 Y N 0.258 120.476 120.300 -0.137 0.000 2.242 492 Y HA -0.123 4.429 4.550 0.003 0.000 0.291 492 Y C 2.297 178.189 175.900 -0.014 0.000 1.137 492 Y CA 1.080 59.152 58.100 -0.047 0.000 1.181 492 Y CB -0.792 37.651 38.460 -0.029 0.000 0.989 492 Y HN 0.416 nan 8.280 nan 0.000 0.527 493 K N 0.860 121.333 120.400 0.121 0.000 2.026 493 K HA -0.207 4.114 4.320 0.002 0.000 0.208 493 K C 2.283 178.917 176.600 0.056 0.000 1.048 493 K CA 1.646 57.974 56.287 0.068 0.000 0.929 493 K CB -0.112 32.406 32.500 0.029 0.000 0.713 493 K HN 0.141 nan 8.250 nan 0.000 0.439 494 K N 0.439 120.867 120.400 0.047 0.000 2.097 494 K HA -0.160 4.162 4.320 0.002 0.000 0.206 494 K C 1.167 177.806 176.600 0.065 0.000 1.049 494 K CA 1.887 58.201 56.287 0.044 0.000 0.933 494 K CB -0.040 32.480 32.500 0.033 0.000 0.717 494 K HN 0.170 nan 8.250 nan 0.000 0.442 495 D N 1.123 121.587 120.400 0.107 0.000 2.315 495 D HA -0.103 4.539 4.640 0.002 0.000 0.211 495 D C -0.137 176.198 176.300 0.059 0.000 0.977 495 D CA 1.085 55.148 54.000 0.105 0.000 0.894 495 D CB 0.032 40.933 40.800 0.168 0.000 0.910 495 D HN 0.257 nan 8.370 nan 0.000 0.490 496 K N 0.000 120.432 120.400 0.053 0.000 2.780 496 K HA 0.000 4.321 4.320 0.002 0.000 0.191 496 K CA 0.000 56.307 56.287 0.033 0.000 0.838 496 K CB 0.000 32.513 32.500 0.022 0.000 1.064 496 K HN 0.000 nan 8.250 nan 0.000 0.543