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 3e1k_1_M DATA FIRST_RESID 14 DATA SEQUENCE SSRPIRVGFV GLTSGKSWVA KTHFLAIQQL SSQFQIVALY NPTLKSSLQT DATA SEQUENCE IEQLQLKHAT GFDSLESFAQ YKDIDMIVVS VKVPEHYEVV KNILEHSSQN DATA SEQUENCE LNLRYLYVEW ALAASVQQAE ELYSISQQRA NLQTIICLQG RKSPYIVRAK DATA SEQUENCE ELISEGCIGD INSIEISGNG GWYGYERPMR SPEYLYDIES GVNLISNSFG DATA SEQUENCE HTIDVLQYIT GSYFQKINAM ISNNIPTQFL LDENGKRTKE TISKTCPDHL DATA SEQUENCE LFQGILENGK VPVSCSFKGG TPVKKLTKNL VIDIHGTKGD LKIEGDAGFV DATA SEQUENCE EISNLVLYFY GIKNGXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXEE DATA SEQUENCE QTMEVFHLRN YNSVVGNILR IYESIADYHF LXXXXXXXXX XXXXXXXXXK DATA SEQUENCE FDKQGFRFEG FPTFKDAIIL HRLIDAVFRS DKEEKTLDVS KIMI 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.628 174.600 0.046 0.000 1.055 14 S CA 0.000 58.231 58.200 0.051 0.000 1.107 14 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 15 S N 3.483 119.087 115.700 -0.160 0.000 4.117 15 S HA 0.421 4.891 4.470 -0.000 0.000 0.191 15 S C -0.099 174.338 174.600 -0.272 0.000 1.308 15 S CA -0.252 57.661 58.200 -0.478 0.000 0.906 15 S CB -1.207 61.765 63.200 -0.381 0.000 1.565 15 S HN 0.608 nan 8.310 nan 0.000 0.439 16 R N -0.040 120.449 120.500 -0.017 0.000 2.561 16 R HA 0.390 4.729 4.340 -0.000 0.000 0.266 16 R C -3.582 172.899 176.300 0.301 0.000 1.091 16 R CA -2.060 54.093 56.100 0.089 0.000 0.927 16 R CB -0.208 30.108 30.300 0.026 0.000 1.240 16 R HN -0.054 nan 8.270 nan 0.000 0.449 17 P HA -0.193 nan 4.420 nan 0.000 0.268 17 P C -0.243 177.015 177.300 -0.069 0.000 1.134 17 P CA 0.666 63.813 63.100 0.078 0.000 0.749 17 P CB 0.346 32.054 31.700 0.014 0.000 0.731 18 I N 3.448 123.800 120.570 -0.364 0.000 2.395 18 I HA 0.177 4.347 4.170 -0.000 0.000 0.289 18 I C 1.066 177.068 176.117 -0.191 0.000 1.023 18 I CA -0.402 60.600 61.300 -0.496 0.000 1.350 18 I CB 0.679 38.087 38.000 -0.987 0.000 1.409 18 I HN 0.258 nan 8.210 nan 0.000 0.507 19 R N 5.637 126.068 120.500 -0.115 0.000 2.295 19 R HA 0.589 4.929 4.340 -0.000 0.000 0.324 19 R C -1.039 175.254 176.300 -0.010 0.000 0.968 19 R CA -0.791 55.296 56.100 -0.022 0.000 0.837 19 R CB 1.350 31.616 30.300 -0.056 0.000 1.133 19 R HN 0.310 nan 8.270 nan 0.000 0.450 20 V N 1.671 121.624 119.914 0.065 0.000 2.509 20 V HA 0.527 4.647 4.120 -0.000 0.000 0.284 20 V C 0.879 176.984 176.094 0.018 0.000 1.047 20 V CA -0.750 61.539 62.300 -0.019 0.000 0.952 20 V CB 1.443 33.239 31.823 -0.045 0.000 0.988 20 V HN 0.931 nan 8.190 nan 0.000 0.469 21 G N 2.378 111.159 108.800 -0.030 0.000 2.389 21 G HA2 0.672 4.631 3.960 -0.000 0.000 0.328 21 G HA3 0.672 4.631 3.960 -0.000 0.000 0.328 21 G C -1.409 173.664 174.900 0.288 0.000 1.133 21 G CA -0.416 44.811 45.100 0.211 0.000 0.891 21 G HN 0.500 nan 8.290 nan 0.000 0.485 22 F N 1.119 121.374 119.950 0.508 0.000 2.518 22 F HA 0.454 4.981 4.527 -0.000 0.000 0.323 22 F C -0.159 175.673 175.800 0.053 0.000 1.129 22 F CA -0.805 57.341 58.000 0.242 0.000 0.920 22 F CB 2.733 41.819 39.000 0.143 0.000 1.160 22 F HN 0.216 nan 8.300 nan 0.000 0.440 23 V N 3.205 123.325 119.914 0.343 0.000 2.384 23 V HA 0.634 4.754 4.120 -0.000 0.000 0.287 23 V C 0.284 176.494 176.094 0.194 0.000 1.020 23 V CA -0.112 62.280 62.300 0.153 0.000 0.850 23 V CB 1.152 33.049 31.823 0.124 0.000 0.987 23 V HN 0.973 nan 8.190 nan 0.000 0.436 24 G N 4.777 113.638 108.800 0.101 0.000 2.167 24 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.194 24 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.194 24 G C -0.532 174.352 174.900 -0.028 0.000 1.027 24 G CA -0.200 44.935 45.100 0.059 0.000 0.717 24 G HN 0.665 nan 8.290 nan 0.000 0.501 25 L N 1.939 123.115 121.223 -0.079 0.000 2.314 25 L HA 0.586 4.926 4.340 -0.000 0.000 0.275 25 L C 1.663 178.446 176.870 -0.144 0.000 1.068 25 L CA 0.589 55.321 54.840 -0.180 0.000 0.894 25 L CB 0.479 42.381 42.059 -0.261 0.000 1.275 25 L HN 0.174 nan 8.230 nan 0.000 0.432 26 T N 0.795 115.278 114.554 -0.119 0.000 2.588 26 T HA -0.013 4.337 4.350 -0.000 0.000 0.261 26 T C 0.632 175.264 174.700 -0.113 0.000 1.069 26 T CA 1.515 63.556 62.100 -0.098 0.000 1.172 26 T CB 0.027 68.862 68.868 -0.056 0.000 0.863 26 T HN 0.749 nan 8.240 nan 0.000 0.408 27 S N -1.853 113.772 115.700 -0.124 0.000 2.671 27 S HA 0.490 4.960 4.470 -0.000 0.000 0.270 27 S C 1.148 175.649 174.600 -0.165 0.000 1.166 27 S CA -0.192 57.927 58.200 -0.135 0.000 0.868 27 S CB 0.847 63.988 63.200 -0.099 0.000 1.190 27 S HN 0.293 nan 8.310 nan 0.000 0.494 28 G N -0.022 108.679 108.800 -0.165 0.000 2.564 28 G HA2 0.063 4.023 3.960 -0.000 0.000 0.216 28 G HA3 0.063 4.023 3.960 -0.000 0.000 0.216 28 G C 0.438 175.256 174.900 -0.137 0.000 1.124 28 G CA 0.474 45.461 45.100 -0.189 0.000 0.764 28 G HN 0.614 nan 8.290 nan 0.000 0.550 29 K N 0.529 120.870 120.400 -0.098 0.000 3.278 29 K HA 0.199 4.519 4.320 -0.000 0.000 0.200 29 K C -0.261 176.320 176.600 -0.032 0.000 1.107 29 K CA -0.237 56.016 56.287 -0.058 0.000 0.923 29 K CB 1.029 33.506 32.500 -0.040 0.000 0.787 29 K HN 0.249 nan 8.250 nan 0.000 0.481 30 S N -1.231 114.440 115.700 -0.048 0.000 2.638 30 S HA 0.222 4.692 4.470 -0.000 0.000 0.298 30 S C 1.068 175.704 174.600 0.059 0.000 1.111 30 S CA -1.058 57.146 58.200 0.007 0.000 1.027 30 S CB 1.087 64.262 63.200 -0.041 0.000 1.064 30 S HN 0.541 nan 8.310 nan 0.000 0.525 31 W N 1.838 123.109 121.300 -0.048 0.000 2.284 31 W HA -0.292 4.368 4.660 -0.000 0.000 0.337 31 W C 1.188 177.710 176.519 0.005 0.000 1.322 31 W CA 2.315 59.651 57.345 -0.016 0.000 1.245 31 W CB -0.835 28.624 29.460 -0.002 0.000 1.141 31 W HN 0.538 nan 8.180 nan 0.000 0.465 32 V N 1.652 121.399 119.914 -0.278 0.000 2.688 32 V HA -0.275 3.845 4.120 -0.000 0.000 0.256 32 V C 2.585 178.485 176.094 -0.322 0.000 1.084 32 V CA 1.794 63.849 62.300 -0.409 0.000 1.103 32 V CB -1.847 29.791 31.823 -0.307 0.000 0.688 32 V HN 0.435 nan 8.190 nan 0.000 0.480 33 A N 1.494 124.162 122.820 -0.253 0.000 1.835 33 A HA -0.199 4.121 4.320 -0.000 0.000 0.215 33 A C 1.955 179.474 177.584 -0.107 0.000 1.199 33 A CA 1.692 53.608 52.037 -0.201 0.000 0.615 33 A CB -0.447 18.432 19.000 -0.202 0.000 0.838 33 A HN 0.619 nan 8.150 nan 0.000 0.444 34 K N 0.420 120.719 120.400 -0.169 0.000 2.743 34 K HA 0.099 4.419 4.320 -0.000 0.000 0.219 34 K C 0.755 177.138 176.600 -0.362 0.000 1.003 34 K CA 1.005 57.182 56.287 -0.184 0.000 1.156 34 K CB -0.404 32.019 32.500 -0.129 0.000 0.932 34 K HN 0.706 nan 8.250 nan 0.000 0.490 35 T N -4.863 109.446 114.554 -0.408 0.000 3.646 35 T HA -0.029 4.321 4.350 -0.000 0.000 0.213 35 T C 1.471 175.986 174.700 -0.307 0.000 0.860 35 T CA -0.450 61.369 62.100 -0.468 0.000 1.045 35 T CB -0.412 67.927 68.868 -0.883 0.000 1.057 35 T HN 0.176 nan 8.240 nan 0.000 0.340 36 H N -0.054 118.798 119.070 -0.362 0.000 2.353 36 H HA 0.071 4.627 4.556 -0.000 0.000 0.300 36 H C 2.097 177.272 175.328 -0.256 0.000 1.090 36 H CA 1.787 57.671 56.048 -0.273 0.000 1.327 36 H CB -0.201 29.553 29.762 -0.012 0.000 1.383 36 H HN 0.343 nan 8.280 nan 0.000 0.508 37 F N 2.159 121.996 119.950 -0.190 0.000 2.087 37 F HA -0.273 4.254 4.527 -0.000 0.000 0.299 37 F C 2.227 177.931 175.800 -0.160 0.000 1.100 37 F CA 1.376 59.276 58.000 -0.167 0.000 1.226 37 F CB -0.709 38.178 39.000 -0.188 0.000 0.983 37 F HN -0.035 nan 8.300 nan 0.000 0.479 38 L N -0.102 120.910 121.223 -0.352 0.000 2.017 38 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 38 L C 2.864 179.508 176.870 -0.377 0.000 1.073 38 L CA 1.152 55.756 54.840 -0.393 0.000 0.745 38 L CB -1.520 40.393 42.059 -0.244 0.000 0.894 38 L HN 0.237 nan 8.230 nan 0.000 0.432 39 A N 0.556 123.121 122.820 -0.424 0.000 1.917 39 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 39 A C 2.171 179.444 177.584 -0.517 0.000 1.182 39 A CA 1.808 53.528 52.037 -0.529 0.000 0.633 39 A CB -0.743 17.709 19.000 -0.914 0.000 0.819 39 A HN 0.425 nan 8.150 nan 0.000 0.448 40 I N -0.994 119.270 120.570 -0.510 0.000 3.428 40 I HA -0.130 4.040 4.170 -0.000 0.000 0.286 40 I C 2.295 178.296 176.117 -0.193 0.000 1.287 40 I CA 0.692 61.817 61.300 -0.292 0.000 1.396 40 I CB -0.430 37.485 38.000 -0.141 0.000 1.062 40 I HN 0.495 nan 8.210 nan 0.000 0.471 41 Q N 0.296 119.896 119.800 -0.333 0.000 2.331 41 Q HA -0.083 4.257 4.340 -0.000 0.000 0.203 41 Q C 1.820 177.734 176.000 -0.144 0.000 0.944 41 Q CA 0.733 56.357 55.803 -0.300 0.000 0.892 41 Q CB 0.324 28.786 28.738 -0.460 0.000 0.983 41 Q HN 0.564 nan 8.270 nan 0.000 0.482 42 Q N -0.396 119.330 119.800 -0.122 0.000 2.376 42 Q HA 0.093 4.433 4.340 -0.000 0.000 0.206 42 Q C 0.707 176.720 176.000 0.022 0.000 0.921 42 Q CA 0.365 56.139 55.803 -0.049 0.000 0.911 42 Q CB 0.638 29.342 28.738 -0.058 0.000 1.032 42 Q HN 0.266 nan 8.270 nan 0.000 0.510 43 L N 0.833 122.085 121.223 0.047 0.000 2.984 43 L HA 0.161 4.501 4.340 -0.000 0.000 0.246 43 L C 1.649 178.652 176.870 0.222 0.000 1.268 43 L CA -0.140 54.818 54.840 0.197 0.000 1.054 43 L CB 0.217 42.476 42.059 0.334 0.000 1.393 43 L HN 0.124 nan 8.230 nan 0.000 0.532 44 S N -1.248 114.520 115.700 0.114 0.000 2.400 44 S HA -0.196 4.274 4.470 -0.000 0.000 0.232 44 S C 2.019 176.697 174.600 0.131 0.000 1.025 44 S CA 1.550 59.818 58.200 0.113 0.000 0.993 44 S CB -0.246 62.993 63.200 0.066 0.000 0.808 44 S HN 0.523 nan 8.310 nan 0.000 0.478 45 S N 2.546 118.321 115.700 0.125 0.000 2.383 45 S HA -0.183 4.287 4.470 -0.000 0.000 0.229 45 S C 1.913 176.606 174.600 0.155 0.000 1.030 45 S CA 1.478 59.745 58.200 0.113 0.000 1.002 45 S CB -0.498 62.763 63.200 0.102 0.000 0.829 45 S HN 0.912 nan 8.310 nan 0.000 0.467 46 Q N -0.880 119.041 119.800 0.202 0.000 2.246 46 Q HA 0.399 4.739 4.340 -0.000 0.000 0.222 46 Q C -0.766 175.021 176.000 -0.355 0.000 0.851 46 Q CA -0.007 55.882 55.803 0.143 0.000 0.945 46 Q CB 0.501 29.342 28.738 0.172 0.000 1.122 46 Q HN 0.438 nan 8.270 nan 0.000 0.508 47 F N 0.980 120.983 119.950 0.087 0.000 2.556 47 F HA 0.466 4.993 4.527 -0.000 0.000 0.314 47 F C -0.457 175.378 175.800 0.059 0.000 1.106 47 F CA -0.806 57.218 58.000 0.040 0.000 0.911 47 F CB 2.441 41.481 39.000 0.066 0.000 1.190 47 F HN -0.190 nan 8.300 nan 0.000 0.448 48 Q N 2.512 122.439 119.800 0.212 0.000 2.347 48 Q HA 0.653 4.993 4.340 -0.000 0.000 0.271 48 Q C -1.406 174.730 176.000 0.226 0.000 1.064 48 Q CA -0.685 55.227 55.803 0.181 0.000 0.800 48 Q CB 2.400 31.169 28.738 0.051 0.000 1.304 48 Q HN 0.626 nan 8.270 nan 0.000 0.438 49 I N 3.379 124.123 120.570 0.289 0.000 2.342 49 I HA 0.157 4.327 4.170 -0.000 0.000 0.291 49 I C 0.255 176.565 176.117 0.322 0.000 1.010 49 I CA -0.150 61.352 61.300 0.336 0.000 1.308 49 I CB 1.421 39.679 38.000 0.431 0.000 1.400 49 I HN 0.517 nan 8.210 nan 0.000 0.488 50 V N 5.496 125.590 119.914 0.300 0.000 3.604 50 V HA 0.452 4.572 4.120 -0.000 0.000 0.277 50 V C 0.387 176.761 176.094 0.467 0.000 1.399 50 V CA 0.271 62.768 62.300 0.329 0.000 1.034 50 V CB 0.689 32.625 31.823 0.188 0.000 0.824 50 V HN 0.814 nan 8.190 nan 0.000 0.439 51 A N 0.373 123.485 122.820 0.486 0.000 2.540 51 A HA 0.748 5.068 4.320 -0.000 0.000 0.297 51 A C -1.925 176.060 177.584 0.670 0.000 1.056 51 A CA -0.275 52.144 52.037 0.637 0.000 0.700 51 A CB 1.648 21.097 19.000 0.748 0.000 1.280 51 A HN 0.077 nan 8.150 nan 0.000 0.398 52 L N 2.277 123.827 121.223 0.544 0.000 2.325 52 L HA 0.583 4.922 4.340 -0.000 0.000 0.281 52 L C -0.643 176.314 176.870 0.145 0.000 1.004 52 L CA -0.368 54.665 54.840 0.322 0.000 0.823 52 L CB 1.311 43.478 42.059 0.179 0.000 1.236 52 L HN 0.754 nan 8.230 nan 0.000 0.415 53 Y N 5.567 125.613 120.300 -0.423 0.000 2.335 53 Y HA 0.593 5.143 4.550 -0.000 0.000 0.323 53 Y C -0.325 175.459 175.900 -0.194 0.000 1.224 53 Y CA -0.276 57.556 58.100 -0.446 0.000 1.241 53 Y CB 0.910 38.841 38.460 -0.882 0.000 1.235 53 Y HN 0.641 nan 8.280 nan 0.000 0.492 54 N N 4.920 122.806 118.700 -1.357 0.000 3.217 54 N HA 0.083 4.823 4.740 -0.000 0.000 0.236 54 N C -2.629 172.162 175.510 -1.198 0.000 1.136 54 N CA -0.972 51.378 53.050 -1.167 0.000 0.997 54 N CB 2.437 40.653 38.487 -0.452 0.000 1.658 54 N HN 0.297 nan 8.380 nan 0.000 0.527 55 P HA -0.118 nan 4.420 nan 0.000 0.213 55 P C 0.500 177.714 177.300 -0.143 0.000 1.170 55 P CA 1.814 64.761 63.100 -0.255 0.000 0.898 55 P CB -0.349 31.275 31.700 -0.127 0.000 0.787 56 T N -2.286 112.174 114.554 -0.157 0.000 2.856 56 T HA 0.333 4.683 4.350 -0.000 0.000 0.292 56 T C 1.265 175.899 174.700 -0.110 0.000 0.980 56 T CA -0.621 61.419 62.100 -0.099 0.000 1.091 56 T CB 0.768 69.588 68.868 -0.081 0.000 0.936 56 T HN -0.149 nan 8.240 nan 0.000 0.503 57 L N 1.529 122.706 121.223 -0.077 0.000 2.156 57 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 57 L C 2.963 179.788 176.870 -0.074 0.000 1.095 57 L CA 0.803 55.597 54.840 -0.076 0.000 0.770 57 L CB -0.386 41.633 42.059 -0.067 0.000 0.914 57 L HN 0.787 nan 8.230 nan 0.000 0.439 58 K N 0.611 120.970 120.400 -0.067 0.000 2.071 58 K HA -0.284 4.036 4.320 -0.000 0.000 0.217 58 K C 2.101 178.659 176.600 -0.069 0.000 1.054 58 K CA 2.459 58.710 56.287 -0.061 0.000 0.937 58 K CB -0.246 32.220 32.500 -0.056 0.000 0.719 58 K HN 0.430 nan 8.250 nan 0.000 0.454 59 S N 0.069 115.718 115.700 -0.085 0.000 2.383 59 S HA -0.074 4.396 4.470 -0.000 0.000 0.227 59 S C 2.185 176.727 174.600 -0.097 0.000 1.026 59 S CA 1.501 59.644 58.200 -0.096 0.000 0.981 59 S CB -0.206 62.925 63.200 -0.115 0.000 0.818 59 S HN 0.262 nan 8.310 nan 0.000 0.472 60 S N 2.323 117.967 115.700 -0.094 0.000 2.345 60 S HA 0.089 4.559 4.470 -0.000 0.000 0.219 60 S C 1.721 176.291 174.600 -0.050 0.000 1.031 60 S CA 0.867 59.027 58.200 -0.067 0.000 0.984 60 S CB -0.557 62.619 63.200 -0.039 0.000 0.874 60 S HN 0.245 nan 8.310 nan 0.000 0.451 61 L N 1.943 123.137 121.223 -0.049 0.000 2.189 61 L HA -0.125 4.215 4.340 -0.000 0.000 0.214 61 L C 2.485 179.325 176.870 -0.049 0.000 1.097 61 L CA 1.528 56.342 54.840 -0.043 0.000 0.764 61 L CB -1.068 40.964 42.059 -0.045 0.000 0.900 61 L HN 0.371 nan 8.230 nan 0.000 0.436 62 Q N -0.930 118.835 119.800 -0.060 0.000 1.969 62 Q HA -0.174 4.166 4.340 -0.000 0.000 0.198 62 Q C 2.048 178.000 176.000 -0.080 0.000 0.978 62 Q CA 2.244 58.008 55.803 -0.065 0.000 0.830 62 Q CB -0.104 28.592 28.738 -0.069 0.000 0.896 62 Q HN 0.447 nan 8.270 nan 0.000 0.431 63 T N 1.523 116.019 114.554 -0.096 0.000 2.635 63 T HA -0.282 4.068 4.350 -0.000 0.000 0.265 63 T C 1.758 176.381 174.700 -0.127 0.000 1.058 63 T CA 1.944 63.966 62.100 -0.131 0.000 1.162 63 T CB -0.545 68.244 68.868 -0.133 0.000 0.859 63 T HN 0.262 nan 8.240 nan 0.000 0.449 64 I N 1.241 121.763 120.570 -0.079 0.000 2.069 64 I HA -0.272 3.898 4.170 -0.000 0.000 0.237 64 I C 2.773 178.854 176.117 -0.060 0.000 1.053 64 I CA 2.136 63.405 61.300 -0.052 0.000 1.311 64 I CB -0.421 37.571 38.000 -0.013 0.000 1.030 64 I HN 0.393 nan 8.210 nan 0.000 0.398 65 E N 0.673 120.842 120.200 -0.052 0.000 2.097 65 E HA -0.342 4.007 4.350 -0.000 0.000 0.196 65 E C 2.102 178.669 176.600 -0.054 0.000 1.000 65 E CA 2.020 58.393 56.400 -0.044 0.000 0.804 65 E CB -0.527 29.150 29.700 -0.039 0.000 0.740 65 E HN 0.556 nan 8.360 nan 0.000 0.454 66 Q N -0.505 119.249 119.800 -0.077 0.000 2.297 66 Q HA 0.004 4.344 4.340 -0.000 0.000 0.204 66 Q C 1.718 177.644 176.000 -0.123 0.000 0.962 66 Q CA 1.164 56.913 55.803 -0.090 0.000 0.879 66 Q CB 0.131 28.808 28.738 -0.102 0.000 0.947 66 Q HN 0.482 nan 8.270 nan 0.000 0.462 67 L N -0.552 120.568 121.223 -0.172 0.000 2.664 67 L HA 0.154 4.494 4.340 -0.000 0.000 0.233 67 L C 0.015 176.847 176.870 -0.063 0.000 1.113 67 L CA -0.194 54.494 54.840 -0.255 0.000 0.896 67 L CB 0.558 42.251 42.059 -0.611 0.000 1.163 67 L HN 0.036 nan 8.230 nan 0.000 0.497 68 Q N 1.050 120.829 119.800 -0.036 0.000 2.463 68 Q HA -0.156 4.183 4.340 -0.000 0.000 0.299 68 Q C -0.311 175.721 176.000 0.052 0.000 1.353 68 Q CA 0.708 56.519 55.803 0.013 0.000 0.828 68 Q CB -2.000 26.760 28.738 0.037 0.000 1.157 68 Q HN 0.472 nan 8.270 nan 0.000 0.436 69 L N 0.858 122.105 121.223 0.041 0.000 2.448 69 L HA 0.028 4.368 4.340 -0.000 0.000 0.278 69 L C 1.708 178.611 176.870 0.054 0.000 1.201 69 L CA -0.066 54.834 54.840 0.101 0.000 1.036 69 L CB 0.140 42.263 42.059 0.107 0.000 1.325 69 L HN 0.045 nan 8.230 nan 0.000 0.441 70 K N 0.520 120.920 120.400 -0.001 0.000 2.074 70 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 70 K C 1.706 178.132 176.600 -0.290 0.000 1.048 70 K CA 1.562 57.732 56.287 -0.196 0.000 0.926 70 K CB -0.007 32.271 32.500 -0.369 0.000 0.713 70 K HN 0.551 nan 8.250 nan 0.000 0.444 71 H N -1.109 118.038 119.070 0.128 0.000 2.539 71 H HA 0.284 4.839 4.556 -0.000 0.000 0.269 71 H C 0.042 175.480 175.328 0.183 0.000 0.980 71 H CA 0.329 56.464 56.048 0.145 0.000 1.152 71 H CB 0.031 29.876 29.762 0.138 0.000 1.407 71 H HN 0.107 nan 8.280 nan 0.000 0.564 72 A N 1.595 124.553 122.820 0.231 0.000 2.440 72 A HA 0.331 4.650 4.320 -0.000 0.000 0.251 72 A C 0.164 177.864 177.584 0.192 0.000 1.089 72 A CA 0.229 52.410 52.037 0.240 0.000 0.779 72 A CB 0.182 19.299 19.000 0.196 0.000 1.022 72 A HN 0.173 nan 8.150 nan 0.000 0.492 73 T N 1.770 116.469 114.554 0.242 0.000 2.879 73 T HA 0.592 4.941 4.350 -0.000 0.000 0.290 73 T C 0.266 175.076 174.700 0.183 0.000 0.993 73 T CA 0.107 62.291 62.100 0.140 0.000 0.975 73 T CB 1.680 70.622 68.868 0.124 0.000 0.981 73 T HN 1.038 nan 8.240 nan 0.000 0.439 74 G N 1.659 110.480 108.800 0.036 0.000 2.389 74 G HA2 0.687 4.647 3.960 -0.000 0.000 0.317 74 G HA3 0.687 4.647 3.960 -0.000 0.000 0.317 74 G C -1.212 173.615 174.900 -0.122 0.000 1.137 74 G CA -0.384 44.764 45.100 0.080 0.000 0.870 74 G HN 0.497 nan 8.290 nan 0.000 0.496 75 F N -0.387 119.616 119.950 0.088 0.000 2.556 75 F HA 0.423 4.950 4.527 -0.000 0.000 0.327 75 F C 0.738 176.623 175.800 0.142 0.000 1.059 75 F CA -0.892 57.196 58.000 0.147 0.000 0.953 75 F CB 2.715 41.898 39.000 0.305 0.000 1.227 75 F HN 0.439 nan 8.300 nan 0.000 0.478 76 D N -0.678 119.918 120.400 0.325 0.000 2.482 76 D HA 0.092 4.732 4.640 -0.000 0.000 0.251 76 D C 0.151 176.673 176.300 0.369 0.000 1.073 76 D CA 0.728 54.871 54.000 0.238 0.000 0.892 76 D CB 0.717 41.572 40.800 0.091 0.000 1.202 76 D HN 0.279 nan 8.370 nan 0.000 0.496 77 S N -0.273 115.622 115.700 0.325 0.000 2.593 77 S HA 0.376 4.846 4.470 -0.000 0.000 0.297 77 S C 0.676 175.264 174.600 -0.020 0.000 1.112 77 S CA -0.593 57.693 58.200 0.143 0.000 1.043 77 S CB 1.310 64.559 63.200 0.082 0.000 1.054 77 S HN 0.026 nan 8.310 nan 0.000 0.516 78 L N 3.114 124.161 121.223 -0.293 0.000 2.084 78 L HA 0.191 4.531 4.340 -0.000 0.000 0.202 78 L C 2.295 179.073 176.870 -0.154 0.000 1.074 78 L CA 1.565 56.155 54.840 -0.416 0.000 0.757 78 L CB -0.631 41.178 42.059 -0.417 0.000 0.918 78 L HN 0.800 nan 8.230 nan 0.000 0.444 79 E N -0.587 119.464 120.200 -0.248 0.000 2.082 79 E HA -0.332 4.018 4.350 -0.000 0.000 0.215 79 E C 2.168 178.729 176.600 -0.066 0.000 1.048 79 E CA 2.048 58.263 56.400 -0.309 0.000 0.869 79 E CB -0.438 29.027 29.700 -0.393 0.000 0.773 79 E HN 0.429 nan 8.360 nan 0.000 0.466 80 S N 0.210 115.931 115.700 0.034 0.000 2.390 80 S HA -0.235 4.234 4.470 -0.000 0.000 0.234 80 S C 1.552 176.251 174.600 0.164 0.000 1.063 80 S CA 1.660 60.000 58.200 0.234 0.000 1.108 80 S CB -0.494 62.963 63.200 0.428 0.000 0.975 80 S HN 0.249 nan 8.310 nan 0.000 0.442 81 F N 2.071 121.855 119.950 -0.277 0.000 2.014 81 F HA -0.076 4.451 4.527 -0.000 0.000 0.295 81 F C 2.453 178.053 175.800 -0.332 0.000 1.145 81 F CA 1.192 58.756 58.000 -0.727 0.000 1.178 81 F CB -1.278 37.429 39.000 -0.488 0.000 0.972 81 F HN 0.188 nan 8.300 nan 0.000 0.476 82 A N -0.450 122.301 122.820 -0.115 0.000 2.131 82 A HA -0.342 3.978 4.320 -0.000 0.000 0.224 82 A C 1.994 179.527 177.584 -0.085 0.000 1.172 82 A CA 2.459 54.438 52.037 -0.096 0.000 0.672 82 A CB -0.898 18.128 19.000 0.043 0.000 0.815 82 A HN 0.749 nan 8.150 nan 0.000 0.477 83 Q N -2.708 117.058 119.800 -0.055 0.000 2.324 83 Q HA 0.054 4.394 4.340 -0.000 0.000 0.207 83 Q C 0.125 176.169 176.000 0.074 0.000 0.928 83 Q CA -0.171 55.646 55.803 0.022 0.000 0.890 83 Q CB 0.028 28.809 28.738 0.072 0.000 1.001 83 Q HN 0.625 nan 8.270 nan 0.000 0.517 84 Y N 3.511 123.739 120.300 -0.120 0.000 2.867 84 Y HA -0.199 4.351 4.550 -0.000 0.000 0.367 84 Y C 0.655 176.503 175.900 -0.088 0.000 1.310 84 Y CA 0.314 58.375 58.100 -0.066 0.000 1.655 84 Y CB 0.121 38.469 38.460 -0.187 0.000 1.181 84 Y HN -0.034 nan 8.280 nan 0.000 0.533 85 K N 3.519 123.943 120.400 0.040 0.000 2.505 85 K HA -0.039 4.281 4.320 -0.000 0.000 0.192 85 K C 0.256 176.724 176.600 -0.220 0.000 1.025 85 K CA 0.538 56.780 56.287 -0.076 0.000 1.086 85 K CB 0.276 32.769 32.500 -0.013 0.000 0.840 85 K HN 0.585 nan 8.250 nan 0.000 0.514 86 D N 0.668 120.735 120.400 -0.555 0.000 2.339 86 D HA 0.117 4.756 4.640 -0.000 0.000 0.217 86 D C -0.127 175.818 176.300 -0.593 0.000 1.050 86 D CA 0.293 53.871 54.000 -0.702 0.000 0.856 86 D CB 0.248 40.223 40.800 -1.375 0.000 0.922 86 D HN 0.120 nan 8.370 nan 0.000 0.518 87 I N 0.767 121.050 120.570 -0.477 0.000 2.339 87 I HA 0.149 4.319 4.170 -0.000 0.000 0.290 87 I C 0.494 176.506 176.117 -0.175 0.000 0.994 87 I CA -0.479 60.641 61.300 -0.300 0.000 1.191 87 I CB 1.864 39.675 38.000 -0.314 0.000 1.343 87 I HN -0.259 nan 8.210 nan 0.000 0.458 88 D N 5.491 125.824 120.400 -0.112 0.000 2.240 88 D HA 0.072 4.712 4.640 -0.000 0.000 0.206 88 D C 0.333 176.665 176.300 0.054 0.000 0.963 88 D CA 1.152 55.138 54.000 -0.023 0.000 0.863 88 D CB 0.375 41.163 40.800 -0.020 0.000 0.973 88 D HN 0.536 nan 8.370 nan 0.000 0.501 89 M N -0.565 119.028 119.600 -0.012 0.000 2.277 89 M HA 0.455 4.935 4.480 -0.000 0.000 0.282 89 M C -1.956 174.309 176.300 -0.057 0.000 1.074 89 M CA -0.506 54.809 55.300 0.024 0.000 0.954 89 M CB 2.480 35.115 32.600 0.059 0.000 1.672 89 M HN -0.318 nan 8.290 nan 0.000 0.471 90 I N 3.727 124.276 120.570 -0.035 0.000 2.377 90 I HA 0.619 4.789 4.170 -0.000 0.000 0.293 90 I C -0.806 175.290 176.117 -0.034 0.000 0.987 90 I CA -1.085 60.191 61.300 -0.040 0.000 1.185 90 I CB 2.091 40.104 38.000 0.020 0.000 1.341 90 I HN 0.594 nan 8.210 nan 0.000 0.455 91 V N 7.166 126.973 119.914 -0.179 0.000 2.398 91 V HA 0.353 4.473 4.120 -0.000 0.000 0.286 91 V C -0.200 175.920 176.094 0.044 0.000 1.026 91 V CA -0.658 61.544 62.300 -0.164 0.000 0.868 91 V CB 1.812 33.355 31.823 -0.468 0.000 0.982 91 V HN 0.376 nan 8.190 nan 0.000 0.443 92 V N 4.056 124.034 119.914 0.107 0.000 2.313 92 V HA 0.549 4.669 4.120 -0.000 0.000 0.278 92 V C 0.127 176.314 176.094 0.154 0.000 1.017 92 V CA -0.212 62.161 62.300 0.122 0.000 0.823 92 V CB 1.367 33.213 31.823 0.039 0.000 1.010 92 V HN 0.880 nan 8.190 nan 0.000 0.443 93 S N 5.498 121.320 115.700 0.202 0.000 2.745 93 S HA 0.801 5.271 4.470 -0.000 0.000 0.283 93 S C -0.918 173.830 174.600 0.247 0.000 1.170 93 S CA -0.266 58.087 58.200 0.255 0.000 1.119 93 S CB 1.231 64.537 63.200 0.177 0.000 1.035 93 S HN 1.552 nan 8.310 nan 0.000 0.483 94 V N 1.361 121.466 119.914 0.319 0.000 3.167 94 V HA 0.584 4.704 4.120 -0.000 0.000 0.293 94 V C -0.842 175.238 176.094 -0.023 0.000 1.379 94 V CA -1.465 60.932 62.300 0.162 0.000 1.019 94 V CB 1.270 33.193 31.823 0.168 0.000 1.115 94 V HN 0.820 nan 8.190 nan 0.000 0.442 95 K N 1.997 122.312 120.400 -0.141 0.000 2.539 95 K HA -0.014 4.306 4.320 -0.000 0.000 0.271 95 K C 1.169 177.448 176.600 -0.536 0.000 1.004 95 K CA 0.806 56.888 56.287 -0.343 0.000 1.117 95 K CB 0.528 32.795 32.500 -0.388 0.000 0.815 95 K HN 0.732 nan 8.250 nan 0.000 0.481 96 V N 3.726 123.246 119.914 -0.656 0.000 2.720 96 V HA -0.155 3.965 4.120 -0.000 0.000 0.256 96 V C -1.104 174.819 176.094 -0.284 0.000 1.082 96 V CA 1.403 63.294 62.300 -0.680 0.000 1.101 96 V CB -1.035 30.535 31.823 -0.423 0.000 0.693 96 V HN 0.717 nan 8.190 nan 0.000 0.479 97 P HA -0.027 nan 4.420 nan 0.000 0.227 97 P C 1.438 178.698 177.300 -0.067 0.000 1.161 97 P CA 1.062 64.063 63.100 -0.165 0.000 0.788 97 P CB 0.183 31.734 31.700 -0.248 0.000 0.822 98 E N -2.486 117.671 120.200 -0.073 0.000 2.476 98 E HA 0.001 4.351 4.350 -0.000 0.000 0.199 98 E C 1.511 178.190 176.600 0.132 0.000 1.021 98 E CA -0.080 56.331 56.400 0.017 0.000 0.907 98 E CB -0.171 29.527 29.700 -0.003 0.000 0.974 98 E HN 0.398 nan 8.360 nan 0.000 0.489 99 H N -1.051 118.011 119.070 -0.013 0.000 2.387 99 H HA -0.189 4.367 4.556 -0.000 0.000 0.299 99 H C 1.667 177.031 175.328 0.059 0.000 1.090 99 H CA 1.216 57.267 56.048 0.006 0.000 1.332 99 H CB 0.191 29.933 29.762 -0.033 0.000 1.386 99 H HN 0.224 nan 8.280 nan 0.000 0.516 100 Y N 2.151 122.490 120.300 0.065 0.000 2.089 100 Y HA -0.233 4.317 4.550 -0.000 0.000 0.282 100 Y C 2.282 178.192 175.900 0.015 0.000 1.139 100 Y CA 1.303 59.411 58.100 0.013 0.000 1.123 100 Y CB -0.394 38.064 38.460 -0.004 0.000 0.980 100 Y HN 0.101 nan 8.280 nan 0.000 0.493 101 E N 0.131 120.292 120.200 -0.065 0.000 2.026 101 E HA -0.234 4.116 4.350 -0.000 0.000 0.206 101 E C 2.419 178.938 176.600 -0.135 0.000 1.028 101 E CA 1.913 58.204 56.400 -0.181 0.000 0.845 101 E CB -1.148 28.523 29.700 -0.049 0.000 0.772 101 E HN 0.382 nan 8.360 nan 0.000 0.462 102 V N 1.485 121.374 119.914 -0.041 0.000 2.215 102 V HA -0.303 3.817 4.120 -0.000 0.000 0.249 102 V C 2.715 178.790 176.094 -0.031 0.000 1.054 102 V CA 2.255 64.537 62.300 -0.029 0.000 1.012 102 V CB -1.015 30.822 31.823 0.023 0.000 0.639 102 V HN 0.074 nan 8.190 nan 0.000 0.448 103 V N 0.084 119.988 119.914 -0.016 0.000 2.250 103 V HA -0.391 3.729 4.120 -0.000 0.000 0.250 103 V C 2.410 178.510 176.094 0.011 0.000 1.060 103 V CA 2.663 64.969 62.300 0.010 0.000 1.030 103 V CB -0.894 30.936 31.823 0.013 0.000 0.643 103 V HN 0.621 nan 8.190 nan 0.000 0.445 104 K N 0.520 120.897 120.400 -0.039 0.000 2.000 104 K HA -0.294 4.026 4.320 -0.000 0.000 0.218 104 K C 2.013 178.592 176.600 -0.036 0.000 1.053 104 K CA 2.527 58.776 56.287 -0.063 0.000 0.946 104 K CB -0.479 31.890 32.500 -0.220 0.000 0.723 104 K HN 0.633 nan 8.250 nan 0.000 0.446 105 N N 0.417 119.099 118.700 -0.031 0.000 2.037 105 N HA -0.232 4.508 4.740 -0.000 0.000 0.196 105 N C 2.084 177.669 175.510 0.124 0.000 1.034 105 N CA 1.767 54.867 53.050 0.083 0.000 0.861 105 N CB -0.352 38.188 38.487 0.088 0.000 1.039 105 N HN 0.184 nan 8.380 nan 0.000 0.427 106 I N 1.360 121.969 120.570 0.065 0.000 2.229 106 I HA -0.303 3.867 4.170 -0.000 0.000 0.250 106 I C 2.208 178.351 176.117 0.044 0.000 1.096 106 I CA 1.234 62.572 61.300 0.064 0.000 1.358 106 I CB -0.105 37.932 38.000 0.061 0.000 1.047 106 I HN 0.193 nan 8.210 nan 0.000 0.422 107 L N -0.137 121.102 121.223 0.025 0.000 2.072 107 L HA -0.177 4.163 4.340 -0.000 0.000 0.205 107 L C 2.500 179.348 176.870 -0.037 0.000 1.079 107 L CA 1.381 56.222 54.840 0.001 0.000 0.752 107 L CB -0.456 41.611 42.059 0.013 0.000 0.906 107 L HN 0.355 nan 8.230 nan 0.000 0.436 108 E N -1.447 118.706 120.200 -0.079 0.000 2.170 108 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 108 E C 1.459 177.903 176.600 -0.260 0.000 0.981 108 E CA 0.895 57.181 56.400 -0.190 0.000 0.830 108 E CB -0.271 29.260 29.700 -0.281 0.000 0.775 108 E HN 0.563 nan 8.360 nan 0.000 0.470 109 H N 0.408 119.461 119.070 -0.029 0.000 2.539 109 H HA 0.144 4.700 4.556 -0.000 0.000 0.267 109 H C 1.100 176.411 175.328 -0.029 0.000 0.982 109 H CA 0.956 56.989 56.048 -0.026 0.000 1.146 109 H CB 0.535 30.282 29.762 -0.025 0.000 1.382 109 H HN 0.220 nan 8.280 nan 0.000 0.577 110 S N -1.472 114.249 115.700 0.034 0.000 2.603 110 S HA 0.015 4.485 4.470 -0.000 0.000 0.232 110 S C 1.738 176.326 174.600 -0.020 0.000 1.016 110 S CA 0.076 58.276 58.200 0.000 0.000 0.976 110 S CB 0.315 63.502 63.200 -0.021 0.000 0.921 110 S HN 0.267 nan 8.310 nan 0.000 0.516 111 S N 2.806 118.490 115.700 -0.027 0.000 2.407 111 S HA -0.271 4.199 4.470 -0.000 0.000 0.235 111 S C 1.785 176.370 174.600 -0.026 0.000 1.036 111 S CA 1.471 59.650 58.200 -0.035 0.000 1.013 111 S CB -0.583 62.589 63.200 -0.046 0.000 0.820 111 S HN 0.659 nan 8.310 nan 0.000 0.476 112 Q N 0.837 120.628 119.800 -0.015 0.000 2.212 112 Q HA 0.136 4.476 4.340 -0.000 0.000 0.199 112 Q C 0.562 176.556 176.000 -0.011 0.000 0.950 112 Q CA 0.138 55.936 55.803 -0.007 0.000 0.863 112 Q CB -0.116 28.626 28.738 0.007 0.000 0.944 112 Q HN 0.451 nan 8.270 nan 0.000 0.465 113 N N 0.760 119.450 118.700 -0.015 0.000 2.475 113 N HA 0.012 4.752 4.740 -0.000 0.000 0.267 113 N C -0.211 175.276 175.510 -0.039 0.000 1.169 113 N CA 0.323 53.357 53.050 -0.028 0.000 0.947 113 N CB 0.822 39.282 38.487 -0.044 0.000 1.061 113 N HN 0.068 nan 8.380 nan 0.000 0.466 114 L N 2.872 124.072 121.223 -0.038 0.000 2.766 114 L HA 0.293 4.632 4.340 -0.000 0.000 0.242 114 L C 0.859 177.702 176.870 -0.044 0.000 1.136 114 L CA -0.088 54.728 54.840 -0.040 0.000 0.933 114 L CB 0.108 42.148 42.059 -0.030 0.000 1.241 114 L HN 0.450 nan 8.230 nan 0.000 0.522 115 N N 0.247 118.916 118.700 -0.050 0.000 2.436 115 N HA 0.039 4.779 4.740 -0.000 0.000 0.178 115 N C 0.767 176.247 175.510 -0.050 0.000 1.026 115 N CA -0.041 52.983 53.050 -0.043 0.000 0.880 115 N CB -0.093 38.359 38.487 -0.058 0.000 1.061 115 N HN 0.138 nan 8.380 nan 0.000 0.434 116 L N 1.219 122.400 121.223 -0.070 0.000 2.737 116 L HA -0.080 4.260 4.340 -0.000 0.000 0.279 116 L C 1.007 177.828 176.870 -0.082 0.000 1.200 116 L CA 0.442 55.242 54.840 -0.066 0.000 0.952 116 L CB 0.525 42.536 42.059 -0.080 0.000 1.240 116 L HN -0.004 nan 8.230 nan 0.000 0.486 117 R N 2.882 123.330 120.500 -0.087 0.000 2.492 117 R HA 0.322 4.662 4.340 -0.000 0.000 0.219 117 R C -1.083 174.875 176.300 -0.570 0.000 0.886 117 R CA 0.018 55.909 56.100 -0.347 0.000 1.003 117 R CB 0.531 30.560 30.300 -0.453 0.000 1.345 117 R HN 0.721 nan 8.270 nan 0.000 0.631 118 Y N -0.499 119.749 120.300 -0.087 0.000 2.421 118 Y HA 0.489 5.039 4.550 -0.000 0.000 0.339 118 Y C -1.146 174.697 175.900 -0.095 0.000 0.996 118 Y CA -1.532 56.505 58.100 -0.104 0.000 1.046 118 Y CB 1.727 40.109 38.460 -0.130 0.000 1.226 118 Y HN -0.206 nan 8.280 nan 0.000 0.445 119 L N 4.354 125.602 121.223 0.041 0.000 2.417 119 L HA 0.476 4.816 4.340 -0.000 0.000 0.259 119 L C -1.520 175.420 176.870 0.115 0.000 1.023 119 L CA -0.483 54.386 54.840 0.049 0.000 0.901 119 L CB 0.361 42.417 42.059 -0.005 0.000 1.227 119 L HN 0.748 nan 8.230 nan 0.000 0.454 120 Y N 4.290 124.600 120.300 0.017 0.000 2.309 120 Y HA 0.655 5.205 4.550 -0.000 0.000 0.327 120 Y C -0.443 175.547 175.900 0.149 0.000 1.172 120 Y CA -0.448 57.691 58.100 0.065 0.000 1.280 120 Y CB 1.086 39.514 38.460 -0.053 0.000 1.234 120 Y HN 0.385 nan 8.280 nan 0.000 0.512 121 V N 4.077 124.360 119.914 0.616 0.000 3.182 121 V HA 0.371 4.491 4.120 -0.000 0.000 0.308 121 V C -1.045 175.318 176.094 0.449 0.000 1.240 121 V CA -1.234 61.281 62.300 0.358 0.000 1.063 121 V CB 2.211 34.095 31.823 0.101 0.000 1.076 121 V HN 0.746 nan 8.190 nan 0.000 0.446 122 E N 0.088 120.496 120.200 0.348 0.000 2.264 122 E HA 0.278 4.628 4.350 -0.000 0.000 0.260 122 E C -1.347 175.457 176.600 0.341 0.000 0.961 122 E CA -0.675 55.990 56.400 0.442 0.000 0.834 122 E CB 2.268 32.267 29.700 0.498 0.000 1.230 122 E HN 0.706 nan 8.360 nan 0.000 0.412 123 W N 1.359 122.790 121.300 0.218 0.000 2.266 123 W HA 0.379 5.039 4.660 -0.000 0.000 0.317 123 W C -0.796 175.822 176.519 0.164 0.000 1.310 123 W CA -0.461 56.939 57.345 0.092 0.000 1.207 123 W CB 0.746 30.112 29.460 -0.157 0.000 1.199 123 W HN 0.474 nan 8.180 nan 0.000 0.544 124 A N 6.426 128.670 122.820 -0.960 0.000 2.328 124 A HA 0.164 4.484 4.320 -0.000 0.000 0.284 124 A C 0.712 177.937 177.584 -0.599 0.000 1.160 124 A CA -0.521 50.419 52.037 -1.830 0.000 0.818 124 A CB 1.078 19.185 19.000 -1.488 0.000 1.087 124 A HN 0.930 nan 8.150 nan 0.000 0.504 125 L N 2.904 123.852 121.223 -0.458 0.000 2.026 125 L HA -0.156 4.184 4.340 -0.000 0.000 0.231 125 L C 1.237 177.997 176.870 -0.184 0.000 1.095 125 L CA 2.952 57.599 54.840 -0.323 0.000 0.810 125 L CB -0.271 41.485 42.059 -0.504 0.000 0.909 125 L HN 0.883 nan 8.230 nan 0.000 0.444 126 A N -3.177 119.510 122.820 -0.221 0.000 2.443 126 A HA 0.753 5.073 4.320 -0.000 0.000 0.278 126 A C 0.519 178.095 177.584 -0.013 0.000 1.252 126 A CA -0.116 51.872 52.037 -0.082 0.000 0.816 126 A CB 0.752 19.645 19.000 -0.178 0.000 1.369 126 A HN 0.335 nan 8.150 nan 0.000 0.446 127 A N -0.716 122.091 122.820 -0.021 0.000 2.252 127 A HA 0.526 4.846 4.320 -0.000 0.000 0.213 127 A C 0.898 178.464 177.584 -0.030 0.000 1.188 127 A CA 1.170 53.179 52.037 -0.047 0.000 0.863 127 A CB -0.392 18.558 19.000 -0.083 0.000 0.893 127 A HN 1.882 nan 8.150 nan 0.000 0.495 128 S N -1.724 113.971 115.700 -0.009 0.000 2.549 128 S HA 0.445 4.915 4.470 -0.000 0.000 0.280 128 S C 0.743 175.377 174.600 0.057 0.000 1.109 128 S CA 0.118 58.305 58.200 -0.023 0.000 0.905 128 S CB 1.317 64.454 63.200 -0.105 0.000 1.081 128 S HN 0.800 nan 8.310 nan 0.000 0.477 129 V N 3.383 123.382 119.914 0.141 0.000 2.217 129 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 129 V C 2.355 178.442 176.094 -0.011 0.000 1.050 129 V CA 2.931 65.338 62.300 0.179 0.000 1.007 129 V CB -1.363 30.555 31.823 0.157 0.000 0.639 129 V HN 1.069 nan 8.190 nan 0.000 0.452 130 Q N -0.855 118.925 119.800 -0.034 0.000 2.028 130 Q HA -0.396 3.944 4.340 -0.000 0.000 0.215 130 Q C 2.358 178.264 176.000 -0.155 0.000 1.041 130 Q CA 2.904 58.659 55.803 -0.079 0.000 0.897 130 Q CB -0.521 28.160 28.738 -0.095 0.000 1.017 130 Q HN 0.748 nan 8.270 nan 0.000 0.418 131 Q N -0.483 119.163 119.800 -0.256 0.000 1.991 131 Q HA -0.313 4.027 4.340 -0.000 0.000 0.213 131 Q C 2.195 178.059 176.000 -0.227 0.000 1.022 131 Q CA 1.889 57.423 55.803 -0.449 0.000 0.877 131 Q CB -0.444 28.073 28.738 -0.367 0.000 0.970 131 Q HN 0.511 nan 8.270 nan 0.000 0.414 132 A N 0.678 123.375 122.820 -0.205 0.000 1.884 132 A HA -0.311 4.009 4.320 -0.000 0.000 0.219 132 A C 1.905 179.429 177.584 -0.100 0.000 1.197 132 A CA 2.114 53.997 52.037 -0.258 0.000 0.637 132 A CB -0.830 17.769 19.000 -0.668 0.000 0.827 132 A HN 0.464 nan 8.150 nan 0.000 0.450 133 E N -0.279 119.887 120.200 -0.056 0.000 2.048 133 E HA -0.264 4.085 4.350 -0.000 0.000 0.202 133 E C 1.982 178.628 176.600 0.077 0.000 1.021 133 E CA 2.013 58.441 56.400 0.047 0.000 0.825 133 E CB -0.288 29.425 29.700 0.021 0.000 0.756 133 E HN 0.746 nan 8.360 nan 0.000 0.454 134 E N -0.141 120.078 120.200 0.031 0.000 2.021 134 E HA -0.234 4.116 4.350 -0.000 0.000 0.200 134 E C 2.197 178.867 176.600 0.117 0.000 1.015 134 E CA 1.799 58.238 56.400 0.064 0.000 0.824 134 E CB -0.345 29.404 29.700 0.081 0.000 0.762 134 E HN 0.320 nan 8.360 nan 0.000 0.454 135 L N 0.233 121.547 121.223 0.153 0.000 2.151 135 L HA -0.245 4.095 4.340 -0.000 0.000 0.215 135 L C 2.672 179.707 176.870 0.275 0.000 1.084 135 L CA 1.413 56.365 54.840 0.187 0.000 0.764 135 L CB -0.870 41.277 42.059 0.146 0.000 0.891 135 L HN 0.338 nan 8.230 nan 0.000 0.435 136 Y N 1.585 121.935 120.300 0.083 0.000 2.114 136 Y HA -0.218 4.331 4.550 -0.000 0.000 0.284 136 Y C 2.946 178.892 175.900 0.077 0.000 1.119 136 Y CA 0.972 59.145 58.100 0.122 0.000 1.108 136 Y CB -0.876 37.625 38.460 0.068 0.000 0.995 136 Y HN 0.248 nan 8.280 nan 0.000 0.491 137 S N 0.749 116.359 115.700 -0.151 0.000 2.399 137 S HA -0.305 4.165 4.470 -0.000 0.000 0.235 137 S C 2.165 176.679 174.600 -0.145 0.000 1.063 137 S CA 2.075 60.120 58.200 -0.257 0.000 1.070 137 S CB -1.251 61.883 63.200 -0.111 0.000 0.904 137 S HN 0.547 nan 8.310 nan 0.000 0.456 138 I N 2.667 123.225 120.570 -0.020 0.000 2.133 138 I HA -0.200 3.970 4.170 -0.000 0.000 0.238 138 I C 3.035 179.167 176.117 0.025 0.000 1.074 138 I CA 1.446 62.753 61.300 0.011 0.000 1.342 138 I CB -1.043 36.990 38.000 0.056 0.000 1.053 138 I HN 0.513 nan 8.210 nan 0.000 0.404 139 S N 0.787 116.554 115.700 0.111 0.000 2.399 139 S HA -0.383 4.087 4.470 -0.000 0.000 0.235 139 S C 1.914 176.530 174.600 0.026 0.000 1.063 139 S CA 1.856 60.116 58.200 0.099 0.000 1.070 139 S CB -0.955 62.398 63.200 0.256 0.000 0.904 139 S HN 0.494 nan 8.310 nan 0.000 0.456 140 Q N 0.426 120.218 119.800 -0.014 0.000 2.173 140 Q HA -0.190 4.150 4.340 -0.000 0.000 0.208 140 Q C 2.411 178.381 176.000 -0.050 0.000 0.989 140 Q CA 1.744 57.508 55.803 -0.065 0.000 0.872 140 Q CB -0.221 28.389 28.738 -0.213 0.000 0.909 140 Q HN 0.648 nan 8.270 nan 0.000 0.420 141 Q N 0.055 119.826 119.800 -0.049 0.000 2.224 141 Q HA -0.063 4.277 4.340 -0.000 0.000 0.203 141 Q C 0.396 176.375 176.000 -0.036 0.000 0.970 141 Q CA 0.809 56.587 55.803 -0.041 0.000 0.865 141 Q CB -0.079 28.635 28.738 -0.040 0.000 0.922 141 Q HN 0.151 nan 8.270 nan 0.000 0.445 142 R N 1.549 122.027 120.500 -0.037 0.000 2.853 142 R HA 0.244 4.584 4.340 -0.000 0.000 0.238 142 R C 1.056 177.331 176.300 -0.041 0.000 1.538 142 R CA 0.368 56.442 56.100 -0.044 0.000 1.166 142 R CB -0.536 29.730 30.300 -0.056 0.000 1.201 142 R HN 0.187 nan 8.270 nan 0.000 0.606 143 A N 2.649 125.449 122.820 -0.032 0.000 1.915 143 A HA -0.267 4.052 4.320 -0.000 0.000 0.220 143 A C 1.537 179.104 177.584 -0.028 0.000 1.198 143 A CA 1.742 53.765 52.037 -0.023 0.000 0.647 143 A CB -0.150 18.838 19.000 -0.021 0.000 0.825 143 A HN 0.471 nan 8.150 nan 0.000 0.456 144 N N -1.228 117.445 118.700 -0.046 0.000 2.449 144 N HA 0.150 4.890 4.740 -0.000 0.000 0.191 144 N C -0.548 174.894 175.510 -0.112 0.000 1.161 144 N CA 0.234 53.243 53.050 -0.067 0.000 0.863 144 N CB 0.068 38.513 38.487 -0.070 0.000 0.980 144 N HN 0.373 nan 8.380 nan 0.000 0.458 145 L N 1.049 122.208 121.223 -0.106 0.000 2.316 145 L HA 0.373 4.713 4.340 -0.000 0.000 0.280 145 L C -0.516 176.263 176.870 -0.151 0.000 1.006 145 L CA -0.763 53.986 54.840 -0.151 0.000 0.836 145 L CB 1.412 43.397 42.059 -0.123 0.000 1.221 145 L HN -0.119 nan 8.230 nan 0.000 0.418 146 Q N 2.272 121.960 119.800 -0.186 0.000 2.286 146 Q HA 0.530 4.870 4.340 -0.000 0.000 0.257 146 Q C -0.515 175.368 176.000 -0.194 0.000 0.941 146 Q CA 0.018 55.752 55.803 -0.115 0.000 0.912 146 Q CB 0.984 29.717 28.738 -0.007 0.000 1.192 146 Q HN 0.745 nan 8.270 nan 0.000 0.410 147 T N 1.459 115.820 114.554 -0.322 0.000 2.925 147 T HA 0.785 5.135 4.350 -0.000 0.000 0.285 147 T C -0.161 174.314 174.700 -0.376 0.000 1.021 147 T CA -0.803 60.846 62.100 -0.752 0.000 1.042 147 T CB 0.770 68.602 68.868 -1.727 0.000 1.037 147 T HN 0.505 nan 8.240 nan 0.000 0.481 148 I N 1.850 122.305 120.570 -0.191 0.000 2.500 148 I HA 0.420 4.590 4.170 -0.000 0.000 0.286 148 I C -0.984 175.183 176.117 0.083 0.000 1.063 148 I CA -0.987 60.245 61.300 -0.115 0.000 1.062 148 I CB 1.850 39.509 38.000 -0.568 0.000 1.223 148 I HN 0.571 nan 8.210 nan 0.000 0.435 149 I N 5.665 126.322 120.570 0.145 0.000 2.396 149 I HA 0.263 4.432 4.170 -0.000 0.000 0.292 149 I C 0.306 176.477 176.117 0.090 0.000 0.999 149 I CA -0.054 61.346 61.300 0.166 0.000 1.310 149 I CB 1.352 39.469 38.000 0.195 0.000 1.404 149 I HN 0.812 nan 8.210 nan 0.000 0.496 150 C N 8.598 128.049 119.300 0.252 0.000 2.615 150 C HA 0.393 4.853 4.460 -0.000 0.000 0.503 150 C C 0.225 175.409 174.990 0.323 0.000 1.039 150 C CA -0.671 58.552 59.018 0.341 0.000 1.226 150 C CB -2.339 25.777 27.740 0.627 0.000 1.447 150 C HN 0.626 nan 8.230 nan 0.000 0.572 151 L N 5.662 126.981 121.223 0.161 0.000 2.512 151 L HA 0.195 4.535 4.340 -0.000 0.000 0.247 151 L C 2.133 179.072 176.870 0.114 0.000 1.204 151 L CA 0.026 54.917 54.840 0.086 0.000 1.153 151 L CB 0.379 42.362 42.059 -0.127 0.000 1.415 151 L HN 0.638 nan 8.230 nan 0.000 0.406 152 Q N 0.341 120.279 119.800 0.230 0.000 2.443 152 Q HA -0.148 4.192 4.340 -0.000 0.000 0.213 152 Q C 1.609 177.715 176.000 0.176 0.000 0.982 152 Q CA 1.290 57.215 55.803 0.205 0.000 0.894 152 Q CB -0.431 28.457 28.738 0.250 0.000 0.947 152 Q HN 0.625 nan 8.270 nan 0.000 0.480 153 G N 2.840 111.751 108.800 0.185 0.000 2.672 153 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.218 153 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.218 153 G C 1.500 176.450 174.900 0.083 0.000 1.238 153 G CA 1.809 46.998 45.100 0.149 0.000 0.791 153 G HN 0.543 nan 8.290 nan 0.000 0.606 154 R N 0.026 120.487 120.500 -0.065 0.000 2.208 154 R HA -0.157 4.183 4.340 -0.000 0.000 0.262 154 R C 2.024 178.309 176.300 -0.025 0.000 1.166 154 R CA 1.556 57.521 56.100 -0.224 0.000 0.987 154 R CB -0.378 29.539 30.300 -0.638 0.000 0.887 154 R HN 0.226 nan 8.270 nan 0.000 0.459 155 K N 1.076 121.510 120.400 0.056 0.000 2.444 155 K HA 0.091 4.411 4.320 -0.000 0.000 0.193 155 K C 0.524 177.212 176.600 0.147 0.000 1.024 155 K CA 0.065 56.420 56.287 0.113 0.000 1.077 155 K CB 0.448 33.028 32.500 0.133 0.000 0.833 155 K HN 0.020 nan 8.250 nan 0.000 0.517 156 S N 2.075 117.879 115.700 0.172 0.000 2.516 156 S HA 0.096 4.566 4.470 -0.000 0.000 0.282 156 S C -1.736 172.905 174.600 0.068 0.000 1.286 156 S CA -1.330 56.995 58.200 0.208 0.000 1.066 156 S CB 0.974 64.357 63.200 0.305 0.000 0.884 156 S HN -0.080 nan 8.310 nan 0.000 0.491 157 P HA -0.174 nan 4.420 nan 0.000 0.218 157 P C 0.520 177.742 177.300 -0.130 0.000 1.154 157 P CA 1.692 64.651 63.100 -0.235 0.000 0.872 157 P CB -0.092 31.303 31.700 -0.508 0.000 0.790 158 Y N -1.515 118.990 120.300 0.342 0.000 2.207 158 Y HA -0.200 4.350 4.550 -0.000 0.000 0.287 158 Y C 2.258 178.276 175.900 0.198 0.000 1.156 158 Y CA 0.529 58.827 58.100 0.329 0.000 1.182 158 Y CB -1.120 37.494 38.460 0.257 0.000 0.979 158 Y HN -0.058 nan 8.280 nan 0.000 0.521 159 I N -0.658 120.064 120.570 0.253 0.000 2.130 159 I HA -0.211 3.959 4.170 -0.000 0.000 0.232 159 I C 2.436 178.615 176.117 0.104 0.000 1.064 159 I CA 0.805 62.217 61.300 0.186 0.000 1.338 159 I CB -1.565 36.557 38.000 0.203 0.000 1.084 159 I HN 0.038 nan 8.210 nan 0.000 0.404 160 V N 1.570 121.541 119.914 0.095 0.000 2.257 160 V HA -0.364 3.756 4.120 -0.000 0.000 0.257 160 V C 2.768 178.893 176.094 0.051 0.000 1.077 160 V CA 2.567 64.912 62.300 0.075 0.000 1.063 160 V CB -1.001 30.891 31.823 0.114 0.000 0.664 160 V HN 0.395 nan 8.190 nan 0.000 0.450 161 R N 0.633 121.103 120.500 -0.050 0.000 2.127 161 R HA -0.099 4.241 4.340 -0.000 0.000 0.238 161 R C 2.076 178.322 176.300 -0.091 0.000 1.134 161 R CA 1.972 57.971 56.100 -0.169 0.000 0.975 161 R CB -1.066 28.956 30.300 -0.464 0.000 0.865 161 R HN 0.533 nan 8.270 nan 0.000 0.447 162 A N 0.593 123.411 122.820 -0.004 0.000 1.841 162 A HA -0.131 4.189 4.320 -0.000 0.000 0.214 162 A C 2.130 179.694 177.584 -0.034 0.000 1.195 162 A CA 1.607 53.647 52.037 0.005 0.000 0.611 162 A CB -0.651 18.388 19.000 0.065 0.000 0.835 162 A HN 0.393 nan 8.150 nan 0.000 0.443 163 K N -0.314 120.062 120.400 -0.040 0.000 2.127 163 K HA -0.276 4.044 4.320 -0.000 0.000 0.212 163 K C 1.968 178.613 176.600 0.075 0.000 1.050 163 K CA 2.190 58.423 56.287 -0.089 0.000 0.929 163 K CB -0.198 32.125 32.500 -0.294 0.000 0.715 163 K HN 0.657 nan 8.250 nan 0.000 0.457 164 E N 0.124 120.412 120.200 0.146 0.000 2.107 164 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 164 E C 2.117 178.674 176.600 -0.071 0.000 0.982 164 E CA 0.855 57.310 56.400 0.093 0.000 0.809 164 E CB 0.032 29.720 29.700 -0.021 0.000 0.756 164 E HN 0.305 nan 8.360 nan 0.000 0.459 165 L N 0.774 121.914 121.223 -0.138 0.000 1.994 165 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 165 L C 2.457 179.214 176.870 -0.187 0.000 1.071 165 L CA 1.076 55.759 54.840 -0.262 0.000 0.745 165 L CB -0.426 41.402 42.059 -0.385 0.000 0.892 165 L HN 0.209 nan 8.230 nan 0.000 0.431 166 I N -0.103 120.397 120.570 -0.116 0.000 2.058 166 I HA -0.371 3.799 4.170 -0.000 0.000 0.235 166 I C 2.824 178.896 176.117 -0.075 0.000 1.053 166 I CA 1.765 63.016 61.300 -0.082 0.000 1.313 166 I CB -0.589 37.365 38.000 -0.077 0.000 1.039 166 I HN 0.397 nan 8.210 nan 0.000 0.396 167 S N 0.572 116.237 115.700 -0.058 0.000 2.432 167 S HA -0.311 4.158 4.470 -0.000 0.000 0.243 167 S C 1.442 176.008 174.600 -0.056 0.000 1.069 167 S CA 2.010 60.186 58.200 -0.040 0.000 1.047 167 S CB -0.821 62.398 63.200 0.032 0.000 0.854 167 S HN 0.566 nan 8.310 nan 0.000 0.474 168 E N 0.925 121.080 120.200 -0.074 0.000 2.403 168 E HA 0.331 4.681 4.350 -0.000 0.000 0.188 168 E C 0.954 177.509 176.600 -0.076 0.000 1.056 168 E CA 0.037 56.386 56.400 -0.085 0.000 0.892 168 E CB -0.389 29.245 29.700 -0.111 0.000 1.049 168 E HN 0.714 nan 8.360 nan 0.000 0.465 169 G N 1.010 109.771 108.800 -0.065 0.000 2.450 169 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.302 169 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.302 169 G C 0.831 175.704 174.900 -0.045 0.000 0.957 169 G CA 0.376 45.445 45.100 -0.051 0.000 1.005 169 G HN 0.455 nan 8.290 nan 0.000 0.514 170 C N -0.795 118.465 119.300 -0.067 0.000 2.481 170 C HA 0.242 4.702 4.460 -0.000 0.000 0.275 170 C C 2.124 177.160 174.990 0.077 0.000 1.419 170 C CA 0.975 59.961 59.018 -0.053 0.000 1.773 170 C CB -0.851 26.739 27.740 -0.249 0.000 1.862 170 C HN 0.858 nan 8.230 nan 0.000 0.530 171 I N -2.589 118.013 120.570 0.052 0.000 3.813 171 I HA 0.500 4.670 4.170 -0.000 0.000 0.323 171 I C 0.844 176.967 176.117 0.010 0.000 1.536 171 I CA 0.318 61.670 61.300 0.088 0.000 1.083 171 I CB -0.529 37.564 38.000 0.154 0.000 1.265 171 I HN 0.213 nan 8.210 nan 0.000 0.507 172 G N 1.821 110.614 108.800 -0.012 0.000 2.562 172 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.250 172 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.250 172 G C -0.773 174.103 174.900 -0.041 0.000 1.269 172 G CA 0.164 45.245 45.100 -0.031 0.000 0.919 172 G HN 0.440 nan 8.290 nan 0.000 0.574 173 D N 0.554 120.925 120.400 -0.049 0.000 2.283 173 D HA 0.510 5.150 4.640 -0.000 0.000 0.248 173 D C 1.157 177.421 176.300 -0.060 0.000 1.072 173 D CA -0.151 53.817 54.000 -0.054 0.000 0.929 173 D CB 0.864 41.635 40.800 -0.049 0.000 1.182 173 D HN 0.469 nan 8.370 nan 0.000 0.433 174 I N 1.443 121.979 120.570 -0.057 0.000 2.662 174 I HA 0.081 4.251 4.170 -0.000 0.000 0.291 174 I C 1.463 177.552 176.117 -0.045 0.000 1.046 174 I CA -0.307 60.965 61.300 -0.048 0.000 1.361 174 I CB 0.951 38.925 38.000 -0.043 0.000 1.429 174 I HN 0.398 nan 8.210 nan 0.000 0.558 175 N N 2.068 120.748 118.700 -0.033 0.000 2.831 175 N HA 0.002 4.742 4.740 -0.000 0.000 0.233 175 N C 0.284 175.822 175.510 0.045 0.000 1.031 175 N CA 0.181 53.224 53.050 -0.012 0.000 1.198 175 N CB 1.094 39.552 38.487 -0.049 0.000 1.595 175 N HN 0.625 nan 8.380 nan 0.000 0.588 176 S N -0.046 115.719 115.700 0.108 0.000 2.600 176 S HA 0.696 5.165 4.470 -0.000 0.000 0.300 176 S C -0.880 173.788 174.600 0.114 0.000 1.087 176 S CA -0.746 57.519 58.200 0.108 0.000 0.965 176 S CB 1.071 64.342 63.200 0.118 0.000 1.089 176 S HN 0.226 nan 8.310 nan 0.000 0.496 177 I N 1.666 122.295 120.570 0.099 0.000 2.785 177 I HA 0.559 4.729 4.170 -0.000 0.000 0.302 177 I C -0.712 175.472 176.117 0.112 0.000 1.069 177 I CA -0.690 60.673 61.300 0.106 0.000 1.045 177 I CB 2.412 40.477 38.000 0.108 0.000 1.236 177 I HN 0.655 nan 8.210 nan 0.000 0.429 178 E N 4.160 124.425 120.200 0.109 0.000 2.308 178 E HA 0.674 5.024 4.350 -0.000 0.000 0.275 178 E C -1.587 175.077 176.600 0.107 0.000 0.890 178 E CA -0.405 56.056 56.400 0.102 0.000 0.754 178 E CB 3.133 32.872 29.700 0.065 0.000 1.207 178 E HN 0.373 nan 8.360 nan 0.000 0.426 179 I N 1.059 121.703 120.570 0.124 0.000 2.865 179 I HA 0.529 4.699 4.170 -0.000 0.000 0.302 179 I C -0.714 175.440 176.117 0.061 0.000 1.140 179 I CA -0.719 60.649 61.300 0.114 0.000 1.021 179 I CB 2.415 40.536 38.000 0.201 0.000 1.233 179 I HN 0.290 nan 8.210 nan 0.000 0.427 180 S N 1.442 117.127 115.700 -0.025 0.000 2.546 180 S HA 0.884 5.354 4.470 -0.000 0.000 0.272 180 S C -0.684 173.684 174.600 -0.386 0.000 1.140 180 S CA -0.466 57.639 58.200 -0.159 0.000 0.920 180 S CB 1.998 65.127 63.200 -0.118 0.000 1.083 180 S HN 0.939 nan 8.310 nan 0.000 0.476 181 G N 1.957 110.296 108.800 -0.769 0.000 2.687 181 G HA2 0.623 4.583 3.960 -0.000 0.000 0.291 181 G HA3 0.623 4.583 3.960 -0.000 0.000 0.291 181 G C -1.929 172.364 174.900 -1.011 0.000 1.420 181 G CA -0.670 43.676 45.100 -1.257 0.000 0.796 181 G HN 0.576 nan 8.290 nan 0.000 0.485 182 N N -1.139 117.113 118.700 -0.746 0.000 2.519 182 N HA 0.462 5.202 4.740 -0.000 0.000 0.286 182 N C 1.066 176.438 175.510 -0.230 0.000 1.079 182 N CA 0.217 53.059 53.050 -0.347 0.000 0.878 182 N CB 2.026 40.330 38.487 -0.305 0.000 1.375 182 N HN 0.644 nan 8.380 nan 0.000 0.514 183 G N 1.306 110.097 108.800 -0.014 0.000 2.553 183 G HA2 0.054 4.014 3.960 -0.000 0.000 0.218 183 G HA3 0.054 4.014 3.960 -0.000 0.000 0.218 183 G C 0.993 175.593 174.900 -0.500 0.000 1.195 183 G CA 1.458 46.494 45.100 -0.107 0.000 0.779 183 G HN 0.921 nan 8.290 nan 0.000 0.577 184 G N -1.442 107.127 108.800 -0.385 0.000 2.981 184 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.199 184 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.199 184 G C 0.865 175.630 174.900 -0.226 0.000 1.586 184 G CA 0.456 45.375 45.100 -0.303 0.000 1.162 184 G HN 0.631 nan 8.290 nan 0.000 0.538 185 W N 1.065 122.296 121.300 -0.115 0.000 3.015 185 W HA 0.696 5.356 4.660 -0.000 0.000 0.429 185 W C -0.057 176.202 176.519 -0.434 0.000 0.976 185 W CA -0.764 56.442 57.345 -0.232 0.000 2.086 185 W CB -0.885 28.444 29.460 -0.218 0.000 1.125 185 W HN 0.357 nan 8.180 nan 0.000 0.721 186 Y N 0.667 121.049 120.300 0.137 0.000 2.734 186 Y HA 0.402 4.952 4.550 -0.000 0.000 0.278 186 Y C 1.653 177.588 175.900 0.060 0.000 1.108 186 Y CA -0.372 57.798 58.100 0.117 0.000 1.211 186 Y CB 0.215 38.686 38.460 0.019 0.000 1.182 186 Y HN -0.112 nan 8.280 nan 0.000 0.547 187 G N -0.707 108.176 108.800 0.138 0.000 2.735 187 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.192 187 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.192 187 G C -0.097 174.844 174.900 0.068 0.000 1.547 187 G CA 0.004 45.188 45.100 0.141 0.000 1.080 187 G HN 0.335 nan 8.290 nan 0.000 0.569 188 Y N 0.383 120.771 120.300 0.147 0.000 2.467 188 Y HA 0.325 4.875 4.550 -0.000 0.000 0.250 188 Y C 0.470 176.503 175.900 0.222 0.000 1.155 188 Y CA 0.017 58.221 58.100 0.173 0.000 1.249 188 Y CB 0.650 39.223 38.460 0.187 0.000 1.146 188 Y HN 0.309 nan 8.280 nan 0.000 0.524 189 E N 0.460 120.828 120.200 0.280 0.000 2.292 189 E HA 0.422 4.772 4.350 -0.000 0.000 0.272 189 E C -1.034 175.667 176.600 0.169 0.000 0.881 189 E CA -1.038 55.506 56.400 0.241 0.000 0.754 189 E CB 2.803 32.633 29.700 0.217 0.000 1.201 189 E HN 0.008 nan 8.360 nan 0.000 0.425 190 R N 2.593 123.162 120.500 0.115 0.000 2.807 190 R HA 0.574 4.914 4.340 -0.000 0.000 0.276 190 R C -2.898 173.416 176.300 0.023 0.000 0.979 190 R CA -1.961 54.175 56.100 0.060 0.000 0.928 190 R CB 1.832 32.076 30.300 -0.094 0.000 1.191 190 R HN 0.237 nan 8.270 nan 0.000 0.471 191 P HA 0.200 nan 4.420 nan 0.000 0.287 191 P C 0.593 177.856 177.300 -0.061 0.000 1.270 191 P CA -0.765 62.325 63.100 -0.016 0.000 0.844 191 P CB 0.899 32.593 31.700 -0.009 0.000 1.068 192 M N 1.594 121.169 119.600 -0.041 0.000 2.151 192 M HA -0.214 4.266 4.480 -0.000 0.000 0.256 192 M C 1.667 177.926 176.300 -0.069 0.000 1.072 192 M CA 2.317 57.587 55.300 -0.050 0.000 1.090 192 M CB -1.195 31.387 32.600 -0.030 0.000 1.294 192 M HN 0.396 nan 8.290 nan 0.000 0.415 193 R N -0.464 119.995 120.500 -0.069 0.000 2.189 193 R HA 0.041 4.381 4.340 -0.000 0.000 0.223 193 R C 0.628 176.858 176.300 -0.117 0.000 1.092 193 R CA 0.115 56.167 56.100 -0.080 0.000 0.989 193 R CB -0.341 29.918 30.300 -0.067 0.000 0.876 193 R HN 0.244 nan 8.270 nan 0.000 0.457 194 S N 2.263 117.873 115.700 -0.151 0.000 2.575 194 S HA 0.033 4.503 4.470 -0.000 0.000 0.295 194 S C -2.227 172.310 174.600 -0.105 0.000 1.267 194 S CA -0.588 57.502 58.200 -0.183 0.000 1.074 194 S CB 0.513 63.640 63.200 -0.122 0.000 0.829 194 S HN -0.026 nan 8.310 nan 0.000 0.497 195 P HA 0.116 nan 4.420 nan 0.000 0.267 195 P C 0.323 177.615 177.300 -0.012 0.000 1.209 195 P CA -0.221 62.783 63.100 -0.160 0.000 0.763 195 P CB 0.578 32.008 31.700 -0.451 0.000 0.816 196 E N 2.789 123.023 120.200 0.056 0.000 2.171 196 E HA -0.284 4.066 4.350 -0.000 0.000 0.197 196 E C 1.535 178.274 176.600 0.230 0.000 0.997 196 E CA 1.643 58.123 56.400 0.134 0.000 0.810 196 E CB -1.298 28.445 29.700 0.072 0.000 0.738 196 E HN 0.656 nan 8.360 nan 0.000 0.467 197 Y N 0.464 120.841 120.300 0.129 0.000 2.274 197 Y HA -0.038 4.512 4.550 -0.000 0.000 0.290 197 Y C 1.638 177.570 175.900 0.054 0.000 1.145 197 Y CA 0.526 58.667 58.100 0.070 0.000 1.203 197 Y CB -0.523 37.940 38.460 0.005 0.000 0.984 197 Y HN -0.069 nan 8.280 nan 0.000 0.533 198 L N -0.068 120.757 121.223 -0.662 0.000 2.127 198 L HA -0.208 4.132 4.340 -0.000 0.000 0.211 198 L C 1.439 178.137 176.870 -0.286 0.000 1.089 198 L CA 1.476 55.938 54.840 -0.630 0.000 0.757 198 L CB -1.479 39.870 42.059 -1.182 0.000 0.899 198 L HN 0.436 nan 8.230 nan 0.000 0.434 199 Y N -2.515 117.838 120.300 0.088 0.000 2.467 199 Y HA 0.254 4.804 4.550 -0.000 0.000 0.250 199 Y C 0.719 176.691 175.900 0.121 0.000 1.155 199 Y CA -1.590 56.621 58.100 0.185 0.000 1.249 199 Y CB -0.372 38.164 38.460 0.127 0.000 1.146 199 Y HN 0.042 nan 8.280 nan 0.000 0.524 200 D N 1.786 122.324 120.400 0.230 0.000 2.352 200 D HA -0.005 4.635 4.640 -0.000 0.000 0.245 200 D C 1.375 177.741 176.300 0.110 0.000 1.224 200 D CA 0.087 54.179 54.000 0.154 0.000 0.879 200 D CB 0.347 41.235 40.800 0.147 0.000 1.057 200 D HN 0.367 nan 8.370 nan 0.000 0.491 201 I N 3.189 123.805 120.570 0.077 0.000 2.121 201 I HA -0.385 3.785 4.170 -0.000 0.000 0.243 201 I C 1.622 177.739 176.117 0.000 0.000 1.047 201 I CA 1.697 63.017 61.300 0.033 0.000 1.308 201 I CB 0.211 38.222 38.000 0.018 0.000 1.015 201 I HN 0.492 nan 8.210 nan 0.000 0.410 202 E N 0.240 120.441 120.200 0.002 0.000 2.338 202 E HA -0.191 4.159 4.350 -0.000 0.000 0.197 202 E C 2.115 178.701 176.600 -0.024 0.000 1.007 202 E CA 1.138 57.523 56.400 -0.025 0.000 0.849 202 E CB -0.026 29.665 29.700 -0.014 0.000 0.774 202 E HN 0.729 nan 8.360 nan 0.000 0.506 203 S N -0.429 115.284 115.700 0.022 0.000 2.393 203 S HA -0.261 4.209 4.470 -0.000 0.000 0.234 203 S C 1.931 176.527 174.600 -0.007 0.000 1.064 203 S CA 1.207 59.435 58.200 0.047 0.000 1.088 203 S CB -0.938 62.367 63.200 0.175 0.000 0.939 203 S HN 0.468 nan 8.310 nan 0.000 0.448 204 G N -0.459 108.323 108.800 -0.029 0.000 2.134 204 G HA2 -0.125 3.834 3.960 -0.000 0.000 0.209 204 G HA3 -0.125 3.834 3.960 -0.000 0.000 0.209 204 G C -0.136 174.742 174.900 -0.036 0.000 0.993 204 G CA -0.118 44.935 45.100 -0.078 0.000 0.669 204 G HN 1.064 nan 8.290 nan 0.000 0.519 205 V N 1.453 121.389 119.914 0.036 0.000 2.525 205 V HA 0.776 4.896 4.120 -0.000 0.000 0.299 205 V C -0.062 176.086 176.094 0.091 0.000 1.034 205 V CA -0.075 62.282 62.300 0.095 0.000 0.863 205 V CB 1.687 33.633 31.823 0.204 0.000 0.999 205 V HN 0.919 nan 8.190 nan 0.000 0.423 206 N N 3.641 122.380 118.700 0.065 0.000 3.339 206 N HA 0.340 5.080 4.740 -0.000 0.000 0.275 206 N C 0.048 175.480 175.510 -0.129 0.000 1.514 206 N CA -0.884 52.091 53.050 -0.125 0.000 0.879 206 N CB 0.452 38.851 38.487 -0.147 0.000 1.557 206 N HN 0.170 nan 8.380 nan 0.000 0.524 207 L N 0.558 121.539 121.223 -0.402 0.000 1.957 207 L HA -0.070 4.270 4.340 -0.000 0.000 0.228 207 L C 1.845 178.583 176.870 -0.220 0.000 1.086 207 L CA 1.794 56.452 54.840 -0.303 0.000 0.796 207 L CB -1.476 40.353 42.059 -0.383 0.000 0.900 207 L HN 0.750 nan 8.230 nan 0.000 0.439 208 I N -0.736 119.695 120.570 -0.232 0.000 2.077 208 I HA -0.461 3.709 4.170 -0.000 0.000 0.231 208 I C 2.749 178.941 176.117 0.124 0.000 1.011 208 I CA 2.299 63.520 61.300 -0.132 0.000 1.304 208 I CB -1.216 36.661 38.000 -0.205 0.000 1.019 208 I HN 0.561 nan 8.210 nan 0.000 0.388 209 S N 0.871 116.675 115.700 0.173 0.000 2.426 209 S HA -0.400 4.070 4.470 -0.000 0.000 0.259 209 S C 1.890 176.723 174.600 0.388 0.000 1.096 209 S CA 2.528 60.860 58.200 0.220 0.000 1.219 209 S CB -0.949 62.306 63.200 0.093 0.000 1.124 209 S HN 0.663 nan 8.310 nan 0.000 0.436 210 N N 0.159 119.060 118.700 0.337 0.000 2.429 210 N HA 0.023 4.763 4.740 -0.000 0.000 0.220 210 N C 1.938 177.766 175.510 0.530 0.000 1.024 210 N CA 1.209 54.600 53.050 0.568 0.000 1.105 210 N CB -0.385 38.364 38.487 0.438 0.000 1.376 210 N HN 0.522 nan 8.380 nan 0.000 0.565 211 S N 1.259 117.178 115.700 0.365 0.000 2.412 211 S HA -0.232 4.238 4.470 -0.000 0.000 0.246 211 S C 1.828 176.511 174.600 0.139 0.000 1.073 211 S CA 1.942 60.313 58.200 0.285 0.000 1.186 211 S CB -1.079 62.272 63.200 0.253 0.000 1.084 211 S HN 0.503 nan 8.310 nan 0.000 0.434 212 F N 2.742 122.460 119.950 -0.388 0.000 2.075 212 F HA 0.012 4.539 4.527 -0.000 0.000 0.297 212 F C 2.458 178.126 175.800 -0.221 0.000 1.113 212 F CA 1.348 59.003 58.000 -0.576 0.000 1.218 212 F CB -1.251 37.263 39.000 -0.809 0.000 0.984 212 F HN 0.211 nan 8.300 nan 0.000 0.472 213 G N -0.239 108.434 108.800 -0.211 0.000 2.505 213 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.220 213 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.220 213 G C 1.768 176.337 174.900 -0.552 0.000 1.145 213 G CA 1.282 46.183 45.100 -0.331 0.000 0.761 213 G HN 0.485 nan 8.290 nan 0.000 0.571 214 H N 0.626 119.470 119.070 -0.378 0.000 2.267 214 H HA -0.094 4.462 4.556 -0.000 0.000 0.297 214 H C 2.962 178.144 175.328 -0.245 0.000 1.080 214 H CA 1.971 57.825 56.048 -0.323 0.000 1.278 214 H CB -0.576 29.178 29.762 -0.013 0.000 1.365 214 H HN 0.322 nan 8.280 nan 0.000 0.489 215 T N 1.853 116.380 114.554 -0.044 0.000 2.529 215 T HA -0.184 4.166 4.350 -0.000 0.000 0.261 215 T C 2.131 176.713 174.700 -0.196 0.000 1.110 215 T CA 1.439 63.505 62.100 -0.056 0.000 1.192 215 T CB -0.724 68.169 68.868 0.042 0.000 0.864 215 T HN 0.136 nan 8.240 nan 0.000 0.407 216 I N 2.264 122.512 120.570 -0.537 0.000 2.145 216 I HA -0.252 3.918 4.170 -0.000 0.000 0.244 216 I C 2.118 178.125 176.117 -0.183 0.000 1.075 216 I CA 1.791 62.807 61.300 -0.474 0.000 1.332 216 I CB -0.822 36.535 38.000 -1.072 0.000 1.033 216 I HN 0.356 nan 8.210 nan 0.000 0.410 217 D N -0.630 119.627 120.400 -0.238 0.000 2.116 217 D HA -0.196 4.444 4.640 -0.000 0.000 0.193 217 D C 2.147 178.468 176.300 0.033 0.000 0.998 217 D CA 2.093 56.037 54.000 -0.094 0.000 0.836 217 D CB -0.159 40.490 40.800 -0.252 0.000 0.951 217 D HN 0.240 nan 8.370 nan 0.000 0.449 218 V N 0.253 120.173 119.914 0.010 0.000 2.453 218 V HA -0.219 3.901 4.120 -0.000 0.000 0.252 218 V C 2.459 178.642 176.094 0.148 0.000 1.068 218 V CA 1.620 63.994 62.300 0.122 0.000 1.070 218 V CB -0.614 31.271 31.823 0.104 0.000 0.664 218 V HN 0.340 nan 8.190 nan 0.000 0.461 219 L N -0.282 120.988 121.223 0.079 0.000 2.044 219 L HA -0.147 4.193 4.340 -0.000 0.000 0.205 219 L C 2.547 179.421 176.870 0.007 0.000 1.075 219 L CA 1.794 56.664 54.840 0.049 0.000 0.747 219 L CB -0.574 41.529 42.059 0.073 0.000 0.903 219 L HN 0.303 nan 8.230 nan 0.000 0.435 220 Q N -1.408 118.435 119.800 0.071 0.000 2.061 220 Q HA -0.297 4.043 4.340 -0.000 0.000 0.204 220 Q C 2.203 178.214 176.000 0.018 0.000 0.984 220 Q CA 2.283 58.126 55.803 0.067 0.000 0.846 220 Q CB -0.655 28.268 28.738 0.308 0.000 0.902 220 Q HN 0.570 nan 8.270 nan 0.000 0.421 221 Y N 1.199 121.526 120.300 0.045 0.000 2.114 221 Y HA -0.263 4.287 4.550 -0.000 0.000 0.282 221 Y C 1.970 177.789 175.900 -0.135 0.000 1.165 221 Y CA 1.439 59.555 58.100 0.027 0.000 1.148 221 Y CB -0.347 38.117 38.460 0.007 0.000 0.972 221 Y HN 0.026 nan 8.280 nan 0.000 0.504 222 I N -0.632 119.810 120.570 -0.212 0.000 2.142 222 I HA -0.360 3.810 4.170 -0.000 0.000 0.240 222 I C 2.473 178.370 176.117 -0.366 0.000 1.078 222 I CA 2.072 63.197 61.300 -0.291 0.000 1.343 222 I CB -0.713 37.226 38.000 -0.102 0.000 1.046 222 I HN 0.354 nan 8.210 nan 0.000 0.405 223 T N -1.028 113.335 114.554 -0.318 0.000 2.708 223 T HA -0.046 4.304 4.350 -0.000 0.000 0.266 223 T C 1.560 175.927 174.700 -0.555 0.000 1.037 223 T CA 0.876 62.770 62.100 -0.343 0.000 1.146 223 T CB -0.895 67.779 68.868 -0.322 0.000 0.865 223 T HN 0.592 nan 8.240 nan 0.000 0.435 224 G N 0.867 109.151 108.800 -0.860 0.000 2.325 224 G HA2 0.019 3.979 3.960 -0.000 0.000 0.248 224 G HA3 0.019 3.979 3.960 -0.000 0.000 0.248 224 G C -0.053 173.738 174.900 -1.848 0.000 1.108 224 G CA 0.351 44.500 45.100 -1.584 0.000 0.881 224 G HN 1.263 nan 8.290 nan 0.000 0.494 225 S N -1.211 113.620 115.700 -1.449 0.000 2.607 225 S HA 0.864 5.334 4.470 -0.000 0.000 0.273 225 S C -0.606 173.843 174.600 -0.250 0.000 1.148 225 S CA -0.709 57.069 58.200 -0.703 0.000 0.833 225 S CB 1.896 64.862 63.200 -0.389 0.000 1.130 225 S HN 0.569 nan 8.310 nan 0.000 0.470 226 Y N 0.077 120.448 120.300 0.119 0.000 2.650 226 Y HA 0.607 5.157 4.550 -0.000 0.000 0.331 226 Y C -0.270 175.656 175.900 0.043 0.000 1.082 226 Y CA -1.281 56.947 58.100 0.213 0.000 1.171 226 Y CB 1.250 39.870 38.460 0.268 0.000 1.326 226 Y HN 0.645 nan 8.280 nan 0.000 0.513 227 F N 0.636 120.790 119.950 0.340 0.000 2.370 227 F HA 0.135 4.662 4.527 -0.000 0.000 0.324 227 F C 1.088 176.981 175.800 0.155 0.000 1.116 227 F CA 0.307 58.432 58.000 0.209 0.000 1.123 227 F CB 1.307 40.428 39.000 0.200 0.000 1.238 227 F HN 0.514 nan 8.300 nan 0.000 0.536 228 Q N 1.703 121.729 119.800 0.376 0.000 2.527 228 Q HA 0.166 4.506 4.340 -0.000 0.000 0.194 228 Q C -0.649 175.473 176.000 0.203 0.000 0.963 228 Q CA 0.030 55.967 55.803 0.223 0.000 0.861 228 Q CB 0.438 29.270 28.738 0.156 0.000 1.051 228 Q HN 0.655 nan 8.270 nan 0.000 0.605 229 K N 0.257 120.775 120.400 0.198 0.000 2.385 229 K HA 0.646 4.966 4.320 -0.000 0.000 0.248 229 K C -0.909 175.731 176.600 0.067 0.000 0.955 229 K CA -0.957 55.396 56.287 0.109 0.000 0.816 229 K CB 2.520 35.059 32.500 0.065 0.000 1.250 229 K HN 0.339 nan 8.250 nan 0.000 0.434 230 I N -2.159 118.385 120.570 -0.044 0.000 2.947 230 I HA 0.478 4.648 4.170 -0.000 0.000 0.301 230 I C -2.137 173.872 176.117 -0.180 0.000 1.453 230 I CA -0.750 60.428 61.300 -0.204 0.000 0.984 230 I CB 2.353 40.166 38.000 -0.311 0.000 1.333 230 I HN 0.788 nan 8.210 nan 0.000 0.475 231 N N 3.160 121.699 118.700 -0.268 0.000 2.310 231 N HA 0.845 5.585 4.740 -0.000 0.000 0.292 231 N C -1.850 173.567 175.510 -0.155 0.000 1.049 231 N CA -0.149 52.801 53.050 -0.167 0.000 0.849 231 N CB 2.596 41.011 38.487 -0.120 0.000 1.532 231 N HN 1.163 nan 8.380 nan 0.000 0.479 232 A N 2.886 125.654 122.820 -0.086 0.000 2.413 232 A HA 0.852 5.172 4.320 -0.000 0.000 0.307 232 A C -0.851 176.685 177.584 -0.080 0.000 1.087 232 A CA -0.621 51.371 52.037 -0.074 0.000 0.750 232 A CB 1.275 20.214 19.000 -0.102 0.000 1.296 232 A HN 0.684 nan 8.150 nan 0.000 0.423 233 M N 1.880 121.431 119.600 -0.081 0.000 2.183 233 M HA 0.387 4.867 4.480 -0.000 0.000 0.277 233 M C -1.687 174.572 176.300 -0.068 0.000 0.995 233 M CA 0.097 55.360 55.300 -0.063 0.000 0.969 233 M CB 1.878 34.456 32.600 -0.038 0.000 1.659 233 M HN 0.552 nan 8.290 nan 0.000 0.462 234 I N 1.414 121.941 120.570 -0.072 0.000 2.339 234 I HA 0.396 4.566 4.170 -0.000 0.000 0.290 234 I C 0.136 176.241 176.117 -0.020 0.000 0.994 234 I CA -0.207 61.055 61.300 -0.064 0.000 1.191 234 I CB 1.852 39.781 38.000 -0.118 0.000 1.343 234 I HN 0.502 nan 8.210 nan 0.000 0.458 235 S N 4.082 119.784 115.700 0.004 0.000 2.541 235 S HA 0.443 4.913 4.470 -0.000 0.000 0.283 235 S C -0.182 174.426 174.600 0.013 0.000 1.196 235 S CA -0.491 57.714 58.200 0.008 0.000 1.062 235 S CB 0.556 63.751 63.200 -0.009 0.000 1.009 235 S HN 0.625 nan 8.310 nan 0.000 0.502 236 N N 2.294 120.997 118.700 0.006 0.000 2.750 236 N HA 0.349 5.089 4.740 -0.000 0.000 0.253 236 N C -0.553 174.957 175.510 -0.001 0.000 1.408 236 N CA -0.270 52.783 53.050 0.005 0.000 0.780 236 N CB 0.442 38.933 38.487 0.007 0.000 1.191 236 N HN 0.390 nan 8.380 nan 0.000 0.511 237 N N 0.487 119.185 118.700 -0.003 0.000 2.236 237 N HA 0.219 4.959 4.740 -0.000 0.000 0.196 237 N C -0.464 175.027 175.510 -0.033 0.000 1.114 237 N CA 0.319 53.371 53.050 0.003 0.000 0.859 237 N CB 1.229 39.734 38.487 0.030 0.000 0.982 237 N HN 0.439 nan 8.380 nan 0.000 0.493 238 I N 2.438 122.945 120.570 -0.106 0.000 2.405 238 I HA 0.242 4.412 4.170 -0.000 0.000 0.280 238 I C -1.926 174.119 176.117 -0.120 0.000 1.027 238 I CA -1.457 59.691 61.300 -0.254 0.000 1.161 238 I CB 2.391 40.117 38.000 -0.457 0.000 1.300 238 I HN -0.251 nan 8.210 nan 0.000 0.463 239 P HA 0.158 nan 4.420 nan 0.000 0.282 239 P C 0.215 177.482 177.300 -0.055 0.000 1.327 239 P CA 0.171 63.245 63.100 -0.043 0.000 0.949 239 P CB 1.133 32.819 31.700 -0.023 0.000 1.445 240 T N -0.113 114.384 114.554 -0.095 0.000 3.159 240 T HA 0.376 4.726 4.350 -0.000 0.000 0.343 240 T C -1.817 172.774 174.700 -0.182 0.000 1.364 240 T CA -0.394 61.634 62.100 -0.120 0.000 1.102 240 T CB 1.330 70.126 68.868 -0.120 0.000 1.263 240 T HN -0.064 nan 8.240 nan 0.000 0.477 241 Q N 2.161 121.848 119.800 -0.187 0.000 2.458 241 Q HA 0.693 5.033 4.340 -0.000 0.000 0.282 241 Q C -1.121 174.735 176.000 -0.241 0.000 1.106 241 Q CA -1.044 54.645 55.803 -0.190 0.000 0.814 241 Q CB 1.849 30.548 28.738 -0.065 0.000 1.425 241 Q HN 0.519 nan 8.270 nan 0.000 0.437 242 F N 0.936 120.915 119.950 0.050 0.000 2.456 242 F HA 0.255 4.782 4.527 -0.000 0.000 0.358 242 F C 0.050 175.855 175.800 0.008 0.000 1.095 242 F CA -0.508 57.516 58.000 0.039 0.000 1.216 242 F CB 0.613 39.655 39.000 0.069 0.000 1.125 242 F HN 0.298 nan 8.300 nan 0.000 0.549 243 L N 3.817 125.173 121.223 0.222 0.000 2.375 243 L HA 0.324 4.664 4.340 -0.000 0.000 0.271 243 L C -0.741 176.191 176.870 0.104 0.000 1.107 243 L CA -0.548 54.352 54.840 0.101 0.000 0.806 243 L CB 1.104 43.188 42.059 0.042 0.000 1.146 243 L HN 0.480 nan 8.230 nan 0.000 0.447 244 L N 3.354 124.610 121.223 0.054 0.000 2.337 244 L HA 0.261 4.601 4.340 -0.000 0.000 0.269 244 L C -0.657 176.225 176.870 0.021 0.000 1.018 244 L CA -0.606 54.259 54.840 0.043 0.000 0.876 244 L CB 0.947 43.035 42.059 0.049 0.000 1.236 244 L HN 0.534 nan 8.230 nan 0.000 0.436 245 D N 3.093 123.503 120.400 0.017 0.000 2.583 245 D HA -0.127 4.513 4.640 -0.000 0.000 0.232 245 D C 0.949 177.253 176.300 0.006 0.000 1.128 245 D CA 0.394 54.399 54.000 0.008 0.000 0.859 245 D CB 0.803 41.606 40.800 0.005 0.000 1.169 245 D HN 0.684 nan 8.370 nan 0.000 0.481 246 E N 2.577 122.778 120.200 0.001 0.000 2.535 246 E HA -0.448 3.902 4.350 -0.000 0.000 0.249 246 E C 1.918 178.521 176.600 0.006 0.000 1.106 246 E CA 2.707 59.107 56.400 0.000 0.000 1.212 246 E CB -0.941 28.758 29.700 -0.002 0.000 1.058 246 E HN 0.841 nan 8.360 nan 0.000 0.469 247 N N -0.183 118.521 118.700 0.006 0.000 2.453 247 N HA 0.027 4.767 4.740 -0.000 0.000 0.183 247 N C 1.728 177.246 175.510 0.014 0.000 1.041 247 N CA 1.763 54.818 53.050 0.009 0.000 0.900 247 N CB -0.347 38.143 38.487 0.005 0.000 0.961 247 N HN 0.453 nan 8.380 nan 0.000 0.443 248 G N -1.136 107.673 108.800 0.015 0.000 2.218 248 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.216 248 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.216 248 G C 0.061 174.968 174.900 0.012 0.000 0.994 248 G CA 0.178 45.291 45.100 0.022 0.000 0.637 248 G HN 0.676 nan 8.290 nan 0.000 0.505 249 K N 1.220 121.622 120.400 0.004 0.000 2.412 249 K HA 0.413 4.733 4.320 -0.000 0.000 0.281 249 K C 1.051 177.646 176.600 -0.008 0.000 1.027 249 K CA -0.184 56.098 56.287 -0.009 0.000 0.989 249 K CB 0.656 33.149 32.500 -0.011 0.000 0.935 249 K HN 0.289 nan 8.250 nan 0.000 0.475 250 R N 0.695 121.177 120.500 -0.030 0.000 2.840 250 R HA 0.196 4.536 4.340 -0.000 0.000 0.282 250 R C -0.265 176.023 176.300 -0.021 0.000 1.133 250 R CA 0.506 56.586 56.100 -0.032 0.000 1.208 250 R CB 0.643 30.844 30.300 -0.164 0.000 1.160 250 R HN 0.579 nan 8.270 nan 0.000 0.576 251 T N 0.181 114.752 114.554 0.028 0.000 3.097 251 T HA 0.147 4.497 4.350 -0.000 0.000 0.332 251 T C -0.208 174.584 174.700 0.154 0.000 1.269 251 T CA -0.976 61.156 62.100 0.055 0.000 1.076 251 T CB 1.655 70.557 68.868 0.056 0.000 1.209 251 T HN 0.485 nan 8.240 nan 0.000 0.474 252 K N 0.321 120.792 120.400 0.118 0.000 2.525 252 K HA -0.170 4.150 4.320 -0.000 0.000 0.199 252 K C 0.598 177.315 176.600 0.195 0.000 1.047 252 K CA 1.186 57.582 56.287 0.181 0.000 0.930 252 K CB -0.011 32.547 32.500 0.096 0.000 0.763 252 K HN 0.473 nan 8.250 nan 0.000 0.492 253 E N 0.350 120.646 120.200 0.160 0.000 2.319 253 E HA 0.208 4.558 4.350 -0.000 0.000 0.268 253 E C -0.533 176.104 176.600 0.060 0.000 1.050 253 E CA -0.083 56.369 56.400 0.087 0.000 0.878 253 E CB 1.429 31.157 29.700 0.046 0.000 1.066 253 E HN 0.011 nan 8.360 nan 0.000 0.406 254 T N 2.048 116.587 114.554 -0.025 0.000 3.012 254 T HA 0.581 4.931 4.350 -0.000 0.000 0.330 254 T C -1.915 172.721 174.700 -0.106 0.000 1.321 254 T CA -0.639 61.392 62.100 -0.116 0.000 1.067 254 T CB 0.628 69.338 68.868 -0.262 0.000 1.235 254 T HN 0.364 nan 8.240 nan 0.000 0.479 255 I N 3.153 123.647 120.570 -0.126 0.000 2.571 255 I HA 0.566 4.736 4.170 -0.000 0.000 0.289 255 I C -0.021 176.039 176.117 -0.096 0.000 1.115 255 I CA -0.025 61.214 61.300 -0.102 0.000 1.045 255 I CB 2.283 40.217 38.000 -0.111 0.000 1.238 255 I HN 0.710 nan 8.210 nan 0.000 0.424 256 S N 6.313 121.974 115.700 -0.065 0.000 2.561 256 S HA 0.129 4.599 4.470 -0.000 0.000 0.294 256 S C -0.407 174.190 174.600 -0.005 0.000 1.294 256 S CA 0.086 58.263 58.200 -0.038 0.000 1.055 256 S CB 0.046 63.235 63.200 -0.018 0.000 0.819 256 S HN 0.594 nan 8.310 nan 0.000 0.503 257 K N 0.475 120.888 120.400 0.022 0.000 2.443 257 K HA 0.491 4.811 4.320 -0.000 0.000 0.252 257 K C 0.068 176.720 176.600 0.086 0.000 0.933 257 K CA -0.801 55.543 56.287 0.095 0.000 0.792 257 K CB 1.422 34.030 32.500 0.179 0.000 1.185 257 K HN 0.410 nan 8.250 nan 0.000 0.425 258 T N 0.266 114.884 114.554 0.105 0.000 2.983 258 T HA 0.049 4.399 4.350 -0.000 0.000 0.250 258 T C 0.881 175.619 174.700 0.062 0.000 1.037 258 T CA 0.100 62.242 62.100 0.070 0.000 1.142 258 T CB -0.230 68.677 68.868 0.065 0.000 0.876 258 T HN 0.664 nan 8.240 nan 0.000 0.455 259 C N 4.291 123.643 119.300 0.088 0.000 2.679 259 C HA 0.282 4.742 4.460 -0.000 0.000 0.417 259 C C -1.866 173.103 174.990 -0.034 0.000 1.302 259 C CA -1.378 57.639 59.018 -0.002 0.000 1.973 259 C CB -0.053 27.663 27.740 -0.041 0.000 2.715 259 C HN 0.359 nan 8.230 nan 0.000 0.628 260 P HA 0.231 nan 4.420 nan 0.000 0.276 260 P C -0.426 176.828 177.300 -0.078 0.000 1.244 260 P CA -0.053 63.009 63.100 -0.064 0.000 0.801 260 P CB 0.622 32.292 31.700 -0.051 0.000 1.006 261 D N -1.904 118.500 120.400 0.006 0.000 2.349 261 D HA 0.119 4.759 4.640 -0.000 0.000 0.214 261 D C 0.121 176.498 176.300 0.128 0.000 1.063 261 D CA 0.179 54.217 54.000 0.062 0.000 0.847 261 D CB -0.267 40.550 40.800 0.029 0.000 0.933 261 D HN 0.548 nan 8.370 nan 0.000 0.513 262 H N -1.182 117.873 119.070 -0.025 0.000 3.057 262 H HA 0.386 4.941 4.556 -0.000 0.000 0.308 262 H C -2.354 172.934 175.328 -0.068 0.000 1.276 262 H CA -1.254 54.787 56.048 -0.012 0.000 1.325 262 H CB 1.136 30.904 29.762 0.010 0.000 1.963 262 H HN 0.041 nan 8.280 nan 0.000 0.524 263 L N 4.087 125.317 121.223 0.011 0.000 2.455 263 L HA 0.644 4.984 4.340 -0.000 0.000 0.264 263 L C -2.156 174.748 176.870 0.057 0.000 0.968 263 L CA -0.485 54.341 54.840 -0.023 0.000 0.827 263 L CB 1.745 43.612 42.059 -0.321 0.000 1.317 263 L HN 0.575 nan 8.230 nan 0.000 0.407 264 L N 4.550 125.831 121.223 0.097 0.000 2.334 264 L HA 0.729 5.069 4.340 -0.000 0.000 0.273 264 L C -1.192 175.717 176.870 0.063 0.000 1.013 264 L CA -0.631 54.278 54.840 0.115 0.000 0.816 264 L CB 2.022 44.142 42.059 0.102 0.000 1.278 264 L HN 0.818 nan 8.230 nan 0.000 0.431 265 F N 2.810 122.694 119.950 -0.109 0.000 2.622 265 F HA 0.447 4.973 4.527 -0.000 0.000 0.318 265 F C -1.426 174.347 175.800 -0.045 0.000 1.135 265 F CA -0.291 57.623 58.000 -0.143 0.000 1.015 265 F CB 1.339 40.164 39.000 -0.291 0.000 1.275 265 F HN 0.561 nan 8.300 nan 0.000 0.457 266 Q N 4.528 123.832 119.800 -0.826 0.000 2.544 266 Q HA 0.933 5.272 4.340 -0.000 0.000 0.291 266 Q C -1.449 174.051 176.000 -0.833 0.000 1.068 266 Q CA -1.306 54.046 55.803 -0.751 0.000 0.785 266 Q CB 2.967 31.552 28.738 -0.254 0.000 1.481 266 Q HN 1.149 nan 8.270 nan 0.000 0.430 267 G N 0.432 109.006 108.800 -0.377 0.000 2.547 267 G HA2 0.440 4.400 3.960 -0.000 0.000 0.291 267 G HA3 0.440 4.400 3.960 -0.000 0.000 0.291 267 G C -1.449 173.619 174.900 0.280 0.000 1.471 267 G CA -0.830 44.201 45.100 -0.116 0.000 0.798 267 G HN 0.476 nan 8.290 nan 0.000 0.504 268 I N 1.635 122.378 120.570 0.289 0.000 2.330 268 I HA 0.331 4.501 4.170 -0.000 0.000 0.289 268 I C 0.395 176.614 176.117 0.170 0.000 1.001 268 I CA -0.534 60.888 61.300 0.203 0.000 1.193 268 I CB 1.425 39.485 38.000 0.099 0.000 1.345 268 I HN 0.301 nan 8.210 nan 0.000 0.461 269 L N 5.269 126.465 121.223 -0.045 0.000 2.485 269 L HA 0.005 4.345 4.340 -0.000 0.000 0.275 269 L C 1.774 178.593 176.870 -0.085 0.000 1.207 269 L CA 0.447 55.126 54.840 -0.269 0.000 0.855 269 L CB 0.643 42.484 42.059 -0.362 0.000 1.114 269 L HN 0.708 nan 8.230 nan 0.000 0.485 270 E N 2.201 122.372 120.200 -0.048 0.000 2.013 270 E HA -0.223 4.127 4.350 -0.000 0.000 0.202 270 E C 0.357 176.949 176.600 -0.012 0.000 1.018 270 E CA 1.382 57.799 56.400 0.029 0.000 0.834 270 E CB 0.104 29.859 29.700 0.092 0.000 0.770 270 E HN 0.564 nan 8.360 nan 0.000 0.459 271 N N -0.205 118.462 118.700 -0.056 0.000 2.416 271 N HA 0.053 4.793 4.740 -0.000 0.000 0.291 271 N C 0.152 175.619 175.510 -0.072 0.000 1.257 271 N CA 1.108 54.115 53.050 -0.072 0.000 1.043 271 N CB 0.372 38.780 38.487 -0.132 0.000 1.441 271 N HN 0.459 nan 8.380 nan 0.000 0.490 272 G N 1.229 110.004 108.800 -0.041 0.000 2.253 272 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.209 272 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.209 272 G C 0.202 175.090 174.900 -0.020 0.000 0.997 272 G CA -0.046 45.033 45.100 -0.034 0.000 0.640 272 G HN 0.372 nan 8.290 nan 0.000 0.496 273 K N -1.472 118.917 120.400 -0.018 0.000 3.291 273 K HA -0.142 4.178 4.320 -0.000 0.000 0.290 273 K C 0.632 177.231 176.600 -0.002 0.000 1.235 273 K CA 0.910 57.197 56.287 0.001 0.000 0.848 273 K CB -2.754 29.753 32.500 0.011 0.000 1.295 273 K HN 1.219 nan 8.250 nan 0.000 0.497 274 V N 2.660 122.560 119.914 -0.025 0.000 2.617 274 V HA 0.065 4.184 4.120 -0.000 0.000 0.304 274 V C -1.697 174.397 176.094 0.000 0.000 1.040 274 V CA -0.420 61.868 62.300 -0.021 0.000 1.149 274 V CB 0.563 32.356 31.823 -0.049 0.000 0.914 274 V HN 0.066 nan 8.190 nan 0.000 0.487 275 P HA 0.455 nan 4.420 nan 0.000 0.298 275 P C -1.196 176.155 177.300 0.086 0.000 1.314 275 P CA -0.468 62.667 63.100 0.059 0.000 0.854 275 P CB 1.587 33.315 31.700 0.048 0.000 1.019 276 V N 2.130 122.125 119.914 0.135 0.000 2.487 276 V HA 0.480 4.600 4.120 -0.000 0.000 0.298 276 V C 0.327 176.508 176.094 0.145 0.000 1.028 276 V CA -0.555 61.856 62.300 0.185 0.000 0.860 276 V CB 1.658 33.685 31.823 0.341 0.000 0.991 276 V HN 0.657 nan 8.190 nan 0.000 0.427 277 S N 4.472 120.262 115.700 0.150 0.000 2.462 277 S HA 0.667 5.137 4.470 -0.000 0.000 0.294 277 S C -0.660 174.068 174.600 0.213 0.000 1.144 277 S CA -0.495 57.785 58.200 0.134 0.000 1.088 277 S CB 1.195 64.452 63.200 0.094 0.000 1.009 277 S HN 1.151 nan 8.310 nan 0.000 0.484 278 C N 3.750 123.206 119.300 0.260 0.000 2.701 278 C HA 0.805 5.265 4.460 -0.000 0.000 0.336 278 C C -0.671 174.458 174.990 0.232 0.000 1.123 278 C CA -0.278 58.925 59.018 0.308 0.000 1.326 278 C CB 0.679 28.735 27.740 0.528 0.000 1.833 278 C HN 0.970 nan 8.230 nan 0.000 0.473 279 S N 4.758 120.548 115.700 0.151 0.000 2.707 279 S HA 0.712 5.182 4.470 -0.000 0.000 0.312 279 S C -1.353 173.211 174.600 -0.059 0.000 1.116 279 S CA -0.238 58.020 58.200 0.095 0.000 1.078 279 S CB 0.566 63.850 63.200 0.139 0.000 0.997 279 S HN 0.691 nan 8.310 nan 0.000 0.477 280 F N 4.979 124.721 119.950 -0.347 0.000 2.347 280 F HA 0.464 4.991 4.527 -0.000 0.000 0.366 280 F C 0.453 175.916 175.800 -0.561 0.000 1.107 280 F CA -0.608 57.179 58.000 -0.355 0.000 1.058 280 F CB 0.947 39.778 39.000 -0.283 0.000 1.236 280 F HN 0.425 nan 8.300 nan 0.000 0.456 281 K N 2.599 122.809 120.400 -0.317 0.000 2.185 281 K HA 0.283 4.603 4.320 -0.000 0.000 0.271 281 K C 0.984 177.573 176.600 -0.018 0.000 1.013 281 K CA 0.173 56.359 56.287 -0.167 0.000 0.943 281 K CB 1.558 34.008 32.500 -0.083 0.000 0.998 281 K HN 0.845 nan 8.250 nan 0.000 0.468 282 G N 1.575 110.411 108.800 0.059 0.000 2.408 282 G HA2 0.064 4.024 3.960 -0.000 0.000 0.215 282 G HA3 0.064 4.024 3.960 -0.000 0.000 0.215 282 G C 0.651 175.615 174.900 0.108 0.000 1.156 282 G CA 0.953 46.135 45.100 0.137 0.000 0.793 282 G HN 0.762 nan 8.290 nan 0.000 0.535 283 G N -1.009 107.837 108.800 0.078 0.000 3.078 283 G HA2 0.430 4.390 3.960 -0.000 0.000 0.131 283 G HA3 0.430 4.390 3.960 -0.000 0.000 0.131 283 G C -0.461 174.489 174.900 0.084 0.000 1.219 283 G CA 0.555 45.685 45.100 0.049 0.000 1.319 283 G HN 0.741 nan 8.290 nan 0.000 0.653 284 T N 0.713 115.349 114.554 0.137 0.000 2.945 284 T HA 0.759 5.109 4.350 -0.000 0.000 0.286 284 T C -2.785 172.069 174.700 0.258 0.000 1.025 284 T CA -1.634 60.561 62.100 0.158 0.000 1.039 284 T CB 2.459 71.416 68.868 0.150 0.000 1.068 284 T HN 0.409 nan 8.240 nan 0.000 0.497 285 P HA 0.172 nan 4.420 nan 0.000 0.268 285 P C 0.198 177.542 177.300 0.073 0.000 1.208 285 P CA -0.359 62.796 63.100 0.091 0.000 0.777 285 P CB 0.371 32.093 31.700 0.037 0.000 0.875 286 V N -1.077 118.863 119.914 0.042 0.000 2.785 286 V HA 0.381 4.501 4.120 -0.000 0.000 0.300 286 V C 0.591 176.688 176.094 0.005 0.000 1.062 286 V CA -1.170 61.140 62.300 0.017 0.000 1.029 286 V CB 0.060 31.887 31.823 0.006 0.000 1.024 286 V HN 0.342 nan 8.190 nan 0.000 0.477 287 K N 1.811 122.205 120.400 -0.010 0.000 2.484 287 K HA 0.098 4.418 4.320 -0.000 0.000 0.280 287 K C 0.522 177.113 176.600 -0.015 0.000 1.013 287 K CA 0.592 56.871 56.287 -0.014 0.000 1.029 287 K CB 0.370 32.853 32.500 -0.029 0.000 0.902 287 K HN 0.834 nan 8.250 nan 0.000 0.481 288 K N 2.892 123.284 120.400 -0.012 0.000 2.402 288 K HA 0.204 4.524 4.320 -0.000 0.000 0.203 288 K C 0.522 177.112 176.600 -0.016 0.000 1.077 288 K CA 0.178 56.457 56.287 -0.013 0.000 1.051 288 K CB 0.502 32.996 32.500 -0.010 0.000 0.907 288 K HN 0.501 nan 8.250 nan 0.000 0.554 289 L N -0.283 120.930 121.223 -0.018 0.000 2.664 289 L HA 0.235 4.575 4.340 -0.000 0.000 0.233 289 L C 0.157 177.011 176.870 -0.026 0.000 1.113 289 L CA 0.108 54.935 54.840 -0.021 0.000 0.896 289 L CB 1.231 43.278 42.059 -0.020 0.000 1.163 289 L HN -0.093 nan 8.230 nan 0.000 0.497 290 T N -0.925 113.613 114.554 -0.027 0.000 2.916 290 T HA 0.395 4.745 4.350 -0.000 0.000 0.292 290 T C -0.517 174.161 174.700 -0.036 0.000 1.064 290 T CA -0.794 61.286 62.100 -0.032 0.000 1.011 290 T CB 2.137 70.986 68.868 -0.032 0.000 1.152 290 T HN -0.274 nan 8.240 nan 0.000 0.510 291 K N 2.541 122.918 120.400 -0.038 0.000 2.350 291 K HA 0.255 4.575 4.320 -0.000 0.000 0.279 291 K C 1.267 177.828 176.600 -0.065 0.000 1.027 291 K CA -0.178 56.084 56.287 -0.041 0.000 0.969 291 K CB 0.224 32.707 32.500 -0.028 0.000 0.954 291 K HN 0.482 nan 8.250 nan 0.000 0.474 292 N N 1.069 119.721 118.700 -0.080 0.000 2.396 292 N HA -0.118 4.622 4.740 -0.000 0.000 0.180 292 N C 0.094 175.500 175.510 -0.174 0.000 1.028 292 N CA 0.367 53.342 53.050 -0.125 0.000 0.893 292 N CB 0.193 38.607 38.487 -0.121 0.000 0.967 292 N HN 0.227 nan 8.380 nan 0.000 0.440 293 L N 1.371 122.515 121.223 -0.131 0.000 2.343 293 L HA 0.445 4.785 4.340 -0.000 0.000 0.278 293 L C -1.289 175.544 176.870 -0.062 0.000 0.996 293 L CA -0.451 54.312 54.840 -0.128 0.000 0.831 293 L CB 1.738 43.725 42.059 -0.119 0.000 1.232 293 L HN -0.326 nan 8.230 nan 0.000 0.413 294 V N 5.841 125.727 119.914 -0.047 0.000 2.851 294 V HA 0.507 4.627 4.120 -0.000 0.000 0.307 294 V C -0.606 175.508 176.094 0.033 0.000 1.129 294 V CA -0.484 61.818 62.300 0.005 0.000 0.932 294 V CB 2.140 33.962 31.823 -0.002 0.000 1.024 294 V HN 0.576 nan 8.190 nan 0.000 0.426 295 I N 2.928 123.539 120.570 0.067 0.000 2.389 295 I HA 0.489 4.659 4.170 -0.000 0.000 0.288 295 I C -0.999 175.175 176.117 0.094 0.000 0.999 295 I CA -0.091 61.261 61.300 0.087 0.000 1.129 295 I CB 1.827 39.887 38.000 0.100 0.000 1.288 295 I HN 0.508 nan 8.210 nan 0.000 0.444 296 D N 7.523 127.975 120.400 0.088 0.000 2.461 296 D HA 0.470 5.110 4.640 -0.000 0.000 0.240 296 D C -0.673 175.689 176.300 0.104 0.000 1.094 296 D CA -0.197 53.854 54.000 0.086 0.000 0.868 296 D CB 1.051 41.882 40.800 0.051 0.000 1.062 296 D HN 0.256 nan 8.370 nan 0.000 0.530 297 I N 3.082 123.728 120.570 0.126 0.000 2.321 297 I HA 0.131 4.301 4.170 -0.000 0.000 0.291 297 I C -0.169 176.065 176.117 0.194 0.000 0.998 297 I CA -0.762 60.618 61.300 0.135 0.000 1.227 297 I CB 1.082 39.153 38.000 0.118 0.000 1.368 297 I HN 0.271 nan 8.210 nan 0.000 0.466 298 H N 5.763 124.867 119.070 0.055 0.000 2.685 298 H HA 0.499 5.055 4.556 -0.000 0.000 0.286 298 H C 0.212 175.568 175.328 0.048 0.000 1.102 298 H CA -0.622 55.458 56.048 0.053 0.000 1.254 298 H CB 0.569 30.356 29.762 0.041 0.000 1.397 298 H HN 0.682 nan 8.280 nan 0.000 0.473 299 G N 2.508 111.283 108.800 -0.041 0.000 2.580 299 G HA2 0.136 4.096 3.960 -0.000 0.000 0.278 299 G HA3 0.136 4.096 3.960 -0.000 0.000 0.278 299 G C 0.720 175.477 174.900 -0.239 0.000 1.212 299 G CA -0.189 44.856 45.100 -0.092 0.000 0.939 299 G HN 0.613 nan 8.290 nan 0.000 0.513 300 T N -0.376 114.097 114.554 -0.136 0.000 2.976 300 T HA 0.033 4.383 4.350 -0.000 0.000 0.257 300 T C 1.693 176.346 174.700 -0.078 0.000 1.051 300 T CA 0.848 62.866 62.100 -0.137 0.000 1.141 300 T CB -0.019 68.799 68.868 -0.083 0.000 0.881 300 T HN 0.437 nan 8.240 nan 0.000 0.461 301 K N 0.931 121.307 120.400 -0.041 0.000 2.498 301 K HA 0.497 4.817 4.320 -0.000 0.000 0.207 301 K C 0.610 177.198 176.600 -0.020 0.000 1.033 301 K CA -0.393 55.882 56.287 -0.021 0.000 1.138 301 K CB 1.155 33.644 32.500 -0.019 0.000 0.860 301 K HN 0.319 nan 8.250 nan 0.000 0.490 302 G N 0.206 109.015 108.800 0.016 0.000 2.399 302 G HA2 0.068 4.027 3.960 -0.000 0.000 0.256 302 G HA3 0.068 4.027 3.960 -0.000 0.000 0.256 302 G C -1.975 173.034 174.900 0.181 0.000 1.236 302 G CA -0.632 44.506 45.100 0.064 0.000 0.914 302 G HN 0.050 nan 8.290 nan 0.000 0.482 303 D N -0.329 120.195 120.400 0.207 0.000 2.859 303 D HA 0.555 5.195 4.640 -0.000 0.000 0.223 303 D C -1.341 175.120 176.300 0.268 0.000 1.218 303 D CA -0.254 53.897 54.000 0.251 0.000 0.850 303 D CB 2.810 43.752 40.800 0.236 0.000 1.656 303 D HN 0.280 nan 8.370 nan 0.000 0.484 304 L N 2.211 123.602 121.223 0.281 0.000 2.381 304 L HA 0.463 4.803 4.340 -0.000 0.000 0.274 304 L C -0.852 176.162 176.870 0.240 0.000 0.988 304 L CA -0.487 54.544 54.840 0.318 0.000 0.824 304 L CB 1.939 44.166 42.059 0.279 0.000 1.263 304 L HN 0.139 nan 8.230 nan 0.000 0.410 305 K N 4.698 125.259 120.400 0.267 0.000 2.482 305 K HA 0.619 4.939 4.320 -0.000 0.000 0.251 305 K C -1.400 175.363 176.600 0.271 0.000 0.936 305 K CA -0.466 55.956 56.287 0.224 0.000 0.791 305 K CB 1.647 34.250 32.500 0.172 0.000 1.213 305 K HN 0.433 nan 8.250 nan 0.000 0.428 306 I N 2.732 123.419 120.570 0.195 0.000 2.441 306 I HA 0.393 4.563 4.170 -0.000 0.000 0.295 306 I C -0.484 175.698 176.117 0.108 0.000 0.994 306 I CA -0.749 60.646 61.300 0.158 0.000 1.144 306 I CB 1.881 39.968 38.000 0.146 0.000 1.314 306 I HN 0.606 nan 8.210 nan 0.000 0.445 307 E N 3.308 123.551 120.200 0.070 0.000 2.275 307 E HA 0.641 4.991 4.350 -0.000 0.000 0.270 307 E C -0.598 175.980 176.600 -0.037 0.000 0.882 307 E CA -0.586 55.834 56.400 0.033 0.000 0.758 307 E CB 2.962 32.724 29.700 0.104 0.000 1.195 307 E HN 0.851 nan 8.360 nan 0.000 0.419 308 G N 0.964 109.738 108.800 -0.043 0.000 2.730 308 G HA2 0.321 4.281 3.960 -0.000 0.000 0.289 308 G HA3 0.321 4.281 3.960 -0.000 0.000 0.289 308 G C -0.423 174.447 174.900 -0.050 0.000 1.341 308 G CA -0.463 44.604 45.100 -0.055 0.000 0.932 308 G HN 0.438 nan 8.290 nan 0.000 0.481 309 D N -0.523 119.855 120.400 -0.036 0.000 2.417 309 D HA 0.288 4.928 4.640 -0.000 0.000 0.207 309 D C 0.981 177.259 176.300 -0.036 0.000 1.075 309 D CA 0.429 54.409 54.000 -0.033 0.000 0.851 309 D CB 1.111 41.903 40.800 -0.013 0.000 0.976 309 D HN 0.508 nan 8.370 nan 0.000 0.505 310 A N 0.543 123.350 122.820 -0.022 0.000 2.319 310 A HA 0.583 4.903 4.320 -0.000 0.000 0.310 310 A C 1.160 178.668 177.584 -0.127 0.000 1.152 310 A CA -0.510 51.514 52.037 -0.022 0.000 0.783 310 A CB 1.303 20.385 19.000 0.137 0.000 1.184 310 A HN 0.026 nan 8.150 nan 0.000 0.474 311 G N 0.947 109.531 108.800 -0.360 0.000 2.959 311 G HA2 0.159 4.119 3.960 -0.000 0.000 0.203 311 G HA3 0.159 4.119 3.960 -0.000 0.000 0.203 311 G C -0.135 174.482 174.900 -0.471 0.000 1.176 311 G CA 0.381 45.216 45.100 -0.441 0.000 0.860 311 G HN 0.543 nan 8.290 nan 0.000 0.507 312 F N -0.041 119.929 119.950 0.033 0.000 2.318 312 F HA 0.259 4.786 4.527 -0.000 0.000 0.356 312 F C 1.282 177.116 175.800 0.056 0.000 1.109 312 F CA -0.635 57.388 58.000 0.040 0.000 1.234 312 F CB 1.635 40.666 39.000 0.052 0.000 1.545 312 F HN -0.078 nan 8.300 nan 0.000 0.534 313 V N 2.595 122.612 119.914 0.172 0.000 2.490 313 V HA -0.247 3.873 4.120 -0.000 0.000 0.250 313 V C 1.743 177.963 176.094 0.210 0.000 1.061 313 V CA 2.284 64.685 62.300 0.169 0.000 1.064 313 V CB -0.107 31.804 31.823 0.146 0.000 0.670 313 V HN 0.696 nan 8.190 nan 0.000 0.461 314 E N 0.229 120.543 120.200 0.191 0.000 2.118 314 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 314 E C 1.798 178.521 176.600 0.205 0.000 0.992 314 E CA 2.084 58.591 56.400 0.178 0.000 0.804 314 E CB -0.159 29.534 29.700 -0.013 0.000 0.741 314 E HN 0.694 nan 8.360 nan 0.000 0.458 315 I N -0.431 120.268 120.570 0.215 0.000 4.139 315 I HA 0.039 4.209 4.170 -0.000 0.000 0.320 315 I C 0.302 176.539 176.117 0.200 0.000 1.290 315 I CA -0.144 61.281 61.300 0.208 0.000 1.253 315 I CB 0.716 38.840 38.000 0.206 0.000 1.122 315 I HN -0.166 nan 8.210 nan 0.000 0.421 316 S N 1.699 117.533 115.700 0.223 0.000 2.584 316 S HA 0.180 4.650 4.470 -0.000 0.000 0.273 316 S C 0.028 174.763 174.600 0.224 0.000 1.311 316 S CA -0.303 58.013 58.200 0.193 0.000 1.034 316 S CB 0.725 64.015 63.200 0.150 0.000 0.939 316 S HN 0.192 nan 8.310 nan 0.000 0.513 317 N N 1.927 120.740 118.700 0.189 0.000 2.426 317 N HA 0.476 5.216 4.740 -0.000 0.000 0.257 317 N C -0.767 174.724 175.510 -0.033 0.000 1.002 317 N CA -0.182 53.020 53.050 0.254 0.000 0.942 317 N CB -0.011 38.626 38.487 0.250 0.000 1.112 317 N HN 0.487 nan 8.380 nan 0.000 0.499 318 L N 1.750 122.640 121.223 -0.555 0.000 2.670 318 L HA 0.732 5.072 4.340 -0.000 0.000 0.251 318 L C -0.481 175.878 176.870 -0.851 0.000 1.548 318 L CA -1.080 53.388 54.840 -0.620 0.000 1.643 318 L CB 0.510 42.261 42.059 -0.512 0.000 2.174 318 L HN 0.068 nan 8.230 nan 0.000 0.585 319 V N 0.782 120.326 119.914 -0.616 0.000 2.891 319 V HA 0.400 4.520 4.120 -0.000 0.000 0.304 319 V C -1.409 174.552 176.094 -0.221 0.000 1.171 319 V CA -0.373 61.685 62.300 -0.403 0.000 0.943 319 V CB 2.443 33.981 31.823 -0.474 0.000 1.037 319 V HN 0.433 nan 8.190 nan 0.000 0.427 320 L N 4.967 126.177 121.223 -0.021 0.000 2.305 320 L HA 0.712 5.052 4.340 -0.000 0.000 0.284 320 L C -1.465 175.421 176.870 0.027 0.000 1.013 320 L CA 0.063 54.991 54.840 0.148 0.000 0.819 320 L CB 1.186 43.520 42.059 0.459 0.000 1.227 320 L HN 0.593 nan 8.230 nan 0.000 0.417 321 Y N 5.239 125.672 120.300 0.222 0.000 2.409 321 Y HA 0.617 5.167 4.550 -0.000 0.000 0.339 321 Y C -0.425 175.643 175.900 0.280 0.000 1.033 321 Y CA -0.324 57.903 58.100 0.212 0.000 1.094 321 Y CB 1.819 40.351 38.460 0.121 0.000 1.210 321 Y HN 0.596 nan 8.280 nan 0.000 0.456 322 F N 3.000 123.131 119.950 0.302 0.000 2.643 322 F HA 0.707 5.234 4.527 -0.000 0.000 0.314 322 F C -2.299 173.662 175.800 0.268 0.000 1.096 322 F CA -1.645 56.494 58.000 0.232 0.000 0.953 322 F CB 1.831 40.921 39.000 0.150 0.000 1.345 322 F HN 0.422 nan 8.300 nan 0.000 0.468 323 Y N 2.748 122.042 120.300 -1.677 0.000 2.390 323 Y HA 0.658 5.208 4.550 -0.000 0.000 0.324 323 Y C -0.632 174.566 175.900 -1.169 0.000 1.151 323 Y CA -0.120 57.129 58.100 -1.419 0.000 1.053 323 Y CB 1.526 39.692 38.460 -0.490 0.000 1.277 323 Y HN 1.252 nan 8.280 nan 0.000 0.432 324 G N 3.989 111.703 108.800 -1.810 0.000 2.455 324 G HA2 0.221 4.181 3.960 -0.000 0.000 0.223 324 G HA3 0.221 4.181 3.960 -0.000 0.000 0.223 324 G C -1.464 173.280 174.900 -0.260 0.000 1.226 324 G CA -0.466 44.082 45.100 -0.919 0.000 0.948 324 G HN 1.198 nan 8.290 nan 0.000 0.478 325 I N -0.244 120.317 120.570 -0.014 0.000 2.379 325 I HA 0.435 4.605 4.170 -0.000 0.000 0.290 325 I C 1.485 177.655 176.117 0.088 0.000 1.063 325 I CA -0.410 60.907 61.300 0.027 0.000 1.351 325 I CB 1.012 39.009 38.000 -0.006 0.000 1.410 325 I HN 0.636 nan 8.210 nan 0.000 0.505 326 K N 4.077 124.521 120.400 0.073 0.000 2.081 326 K HA -0.295 4.025 4.320 -0.000 0.000 0.222 326 K C 1.325 177.925 176.600 -0.000 0.000 1.055 326 K CA 2.494 58.813 56.287 0.054 0.000 0.954 326 K CB -0.426 32.093 32.500 0.032 0.000 0.732 326 K HN 0.790 nan 8.250 nan 0.000 0.458 327 N N -0.568 118.126 118.700 -0.009 0.000 2.308 327 N HA 0.036 4.776 4.740 -0.000 0.000 0.224 327 N C 0.884 176.367 175.510 -0.044 0.000 1.024 327 N CA 1.192 54.222 53.050 -0.032 0.000 1.118 327 N CB 0.169 38.639 38.487 -0.027 0.000 1.399 327 N HN 0.332 nan 8.380 nan 0.000 0.594 363 E N 2.948 123.152 120.200 0.006 0.000 2.070 363 E HA 0.111 4.461 4.350 -0.000 0.000 0.282 363 E C -0.563 176.033 176.600 -0.007 0.000 1.104 363 E CA -0.098 56.310 56.400 0.012 0.000 0.876 363 E CB 0.545 30.256 29.700 0.018 0.000 1.055 363 E HN 0.092 nan 8.360 nan 0.000 0.401 364 Q N 1.804 121.591 119.800 -0.022 0.000 2.260 364 Q HA 0.319 4.659 4.340 -0.000 0.000 0.242 364 Q C -0.117 175.831 176.000 -0.087 0.000 0.932 364 Q CA -0.005 55.705 55.803 -0.155 0.000 0.891 364 Q CB 1.731 30.320 28.738 -0.249 0.000 1.222 364 Q HN 0.360 nan 8.270 nan 0.000 0.453 365 T N 0.887 115.306 114.554 -0.225 0.000 2.887 365 T HA 0.534 4.884 4.350 -0.000 0.000 0.292 365 T C -0.731 173.940 174.700 -0.048 0.000 1.087 365 T CA -0.687 61.398 62.100 -0.025 0.000 1.009 365 T CB 1.428 70.338 68.868 0.070 0.000 1.203 365 T HN 0.365 nan 8.240 nan 0.000 0.518 366 M N 2.514 122.185 119.600 0.118 0.000 2.253 366 M HA 0.467 4.947 4.480 -0.000 0.000 0.314 366 M C -1.052 175.368 176.300 0.199 0.000 1.019 366 M CA -0.561 54.823 55.300 0.141 0.000 0.932 366 M CB 1.710 34.411 32.600 0.168 0.000 1.606 366 M HN 0.833 nan 8.290 nan 0.000 0.430 367 E N 3.411 123.778 120.200 0.279 0.000 2.266 367 E HA 0.615 4.965 4.350 -0.000 0.000 0.268 367 E C -2.035 174.758 176.600 0.323 0.000 0.879 367 E CA -0.752 55.861 56.400 0.355 0.000 0.762 367 E CB 2.307 32.328 29.700 0.535 0.000 1.199 367 E HN 0.412 nan 8.360 nan 0.000 0.422 368 V N 5.050 125.114 119.914 0.249 0.000 2.349 368 V HA 0.336 4.456 4.120 -0.000 0.000 0.284 368 V C -1.262 174.957 176.094 0.208 0.000 1.014 368 V CA -0.615 61.784 62.300 0.165 0.000 0.826 368 V CB 0.784 32.669 31.823 0.103 0.000 1.009 368 V HN 0.706 nan 8.190 nan 0.000 0.431 369 F N 6.190 126.181 119.950 0.068 0.000 2.313 369 F HA 0.536 5.063 4.527 -0.000 0.000 0.369 369 F C -0.221 175.726 175.800 0.244 0.000 1.109 369 F CA -0.225 57.849 58.000 0.123 0.000 1.132 369 F CB 0.118 39.191 39.000 0.121 0.000 1.291 369 F HN 0.600 nan 8.300 nan 0.000 0.496 370 H N 6.519 125.286 119.070 -0.505 0.000 2.771 370 H HA 0.447 5.003 4.556 -0.000 0.000 0.361 370 H C -1.704 173.389 175.328 -0.392 0.000 1.108 370 H CA -0.949 54.886 56.048 -0.354 0.000 1.201 370 H CB 1.959 31.594 29.762 -0.211 0.000 1.681 370 H HN 0.665 nan 8.280 nan 0.000 0.534 371 L N 5.934 126.694 121.223 -0.773 0.000 2.435 371 L HA 0.311 4.651 4.340 -0.000 0.000 0.253 371 L C 0.426 176.960 176.870 -0.560 0.000 1.087 371 L CA -0.494 54.002 54.840 -0.574 0.000 0.950 371 L CB 0.484 42.278 42.059 -0.443 0.000 1.304 371 L HN 0.534 nan 8.230 nan 0.000 0.453 372 R N 4.223 124.362 120.500 -0.602 0.000 2.466 372 R HA -0.169 4.171 4.340 -0.000 0.000 0.280 372 R C 0.731 176.985 176.300 -0.078 0.000 0.926 372 R CA 1.131 57.067 56.100 -0.273 0.000 1.127 372 R CB 0.030 30.279 30.300 -0.084 0.000 0.871 372 R HN 0.850 nan 8.270 nan 0.000 0.421 373 N N 2.243 120.947 118.700 0.008 0.000 2.686 373 N HA -0.335 4.405 4.740 -0.000 0.000 0.261 373 N C -1.343 174.223 175.510 0.094 0.000 1.001 373 N CA 0.530 53.610 53.050 0.050 0.000 0.764 373 N CB -1.006 37.504 38.487 0.038 0.000 0.898 373 N HN 0.509 nan 8.380 nan 0.000 0.544 374 Y N 1.611 121.902 120.300 -0.014 0.000 2.387 374 Y HA 0.450 5.000 4.550 -0.000 0.000 0.330 374 Y C -0.126 175.797 175.900 0.037 0.000 1.133 374 Y CA -1.934 56.168 58.100 0.003 0.000 1.152 374 Y CB 1.178 39.643 38.460 0.008 0.000 1.215 374 Y HN 0.257 nan 8.280 nan 0.000 0.466 375 N N 3.175 121.562 118.700 -0.522 0.000 3.229 375 N HA 0.044 4.784 4.740 -0.000 0.000 0.275 375 N C 0.460 175.485 175.510 -0.808 0.000 1.225 375 N CA 0.528 53.289 53.050 -0.482 0.000 1.119 375 N CB 0.124 38.466 38.487 -0.242 0.000 1.392 375 N HN 0.797 nan 8.380 nan 0.000 0.520 376 S N 0.082 115.307 115.700 -0.792 0.000 2.387 376 S HA -0.164 4.305 4.470 -0.000 0.000 0.230 376 S C 1.935 176.440 174.600 -0.159 0.000 1.035 376 S CA 1.060 58.991 58.200 -0.448 0.000 1.014 376 S CB -0.469 62.736 63.200 0.009 0.000 0.836 376 S HN 0.209 nan 8.310 nan 0.000 0.466 377 V N 1.106 120.960 119.914 -0.100 0.000 2.380 377 V HA -0.135 3.985 4.120 -0.000 0.000 0.251 377 V C 2.324 178.375 176.094 -0.072 0.000 1.063 377 V CA 1.873 64.169 62.300 -0.006 0.000 1.055 377 V CB -0.496 31.335 31.823 0.014 0.000 0.657 377 V HN 0.533 nan 8.190 nan 0.000 0.455 378 V N -0.915 118.904 119.914 -0.157 0.000 3.151 378 V HA 0.230 4.350 4.120 -0.000 0.000 0.241 378 V C 2.417 178.412 176.094 -0.165 0.000 1.173 378 V CA 1.076 63.266 62.300 -0.184 0.000 1.154 378 V CB -0.156 31.553 31.823 -0.191 0.000 0.898 378 V HN 0.490 nan 8.190 nan 0.000 0.473 379 G N 1.125 109.788 108.800 -0.228 0.000 2.440 379 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 379 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 379 G C 1.287 176.231 174.900 0.073 0.000 1.154 379 G CA 1.252 46.268 45.100 -0.140 0.000 0.767 379 G HN 0.521 nan 8.290 nan 0.000 0.552 380 N N 0.415 119.157 118.700 0.070 0.000 2.289 380 N HA -0.032 4.708 4.740 -0.000 0.000 0.184 380 N C 1.964 177.555 175.510 0.134 0.000 1.016 380 N CA 0.666 53.817 53.050 0.168 0.000 0.872 380 N CB -0.136 38.466 38.487 0.192 0.000 0.973 380 N HN 0.367 nan 8.380 nan 0.000 0.433 381 I N 0.083 120.687 120.570 0.056 0.000 2.339 381 I HA -0.072 4.098 4.170 -0.000 0.000 0.245 381 I C 2.154 178.334 176.117 0.105 0.000 1.096 381 I CA 0.226 61.567 61.300 0.070 0.000 1.408 381 I CB -0.352 37.552 38.000 -0.160 0.000 1.092 381 I HN -0.006 nan 8.210 nan 0.000 0.423 382 L N 0.573 121.771 121.223 -0.041 0.000 2.054 382 L HA -0.343 3.997 4.340 -0.000 0.000 0.220 382 L C 2.672 179.614 176.870 0.121 0.000 1.081 382 L CA 1.888 56.712 54.840 -0.027 0.000 0.780 382 L CB -0.299 41.745 42.059 -0.025 0.000 0.893 382 L HN 0.143 nan 8.230 nan 0.000 0.438 383 R N -0.701 119.887 120.500 0.146 0.000 2.293 383 R HA -0.102 4.238 4.340 -0.000 0.000 0.219 383 R C 1.941 178.351 176.300 0.183 0.000 1.091 383 R CA 0.796 56.997 56.100 0.168 0.000 1.004 383 R CB -0.042 30.363 30.300 0.176 0.000 0.865 383 R HN 0.464 nan 8.270 nan 0.000 0.469 384 I N -1.005 119.688 120.570 0.205 0.000 2.296 384 I HA -0.203 3.967 4.170 -0.000 0.000 0.242 384 I C 1.506 177.698 176.117 0.124 0.000 1.087 384 I CA 0.997 62.400 61.300 0.171 0.000 1.393 384 I CB -0.881 37.227 38.000 0.179 0.000 1.093 384 I HN 0.116 nan 8.210 nan 0.000 0.421 385 Y N 2.156 122.449 120.300 -0.011 0.000 2.132 385 Y HA -0.297 4.253 4.550 -0.000 0.000 0.280 385 Y C 2.626 178.555 175.900 0.049 0.000 1.193 385 Y CA 1.848 59.875 58.100 -0.122 0.000 1.157 385 Y CB -0.750 37.486 38.460 -0.373 0.000 0.966 385 Y HN 0.285 nan 8.280 nan 0.000 0.511 386 E N -0.888 119.455 120.200 0.238 0.000 2.023 386 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 386 E C 2.443 179.186 176.600 0.239 0.000 1.003 386 E CA 1.593 58.139 56.400 0.243 0.000 0.809 386 E CB -0.452 29.370 29.700 0.202 0.000 0.755 386 E HN 0.224 nan 8.360 nan 0.000 0.449 387 S N 0.335 116.177 115.700 0.237 0.000 2.407 387 S HA -0.193 4.277 4.470 -0.000 0.000 0.235 387 S C 1.899 176.735 174.600 0.394 0.000 1.036 387 S CA 0.975 59.379 58.200 0.340 0.000 1.013 387 S CB -0.248 63.205 63.200 0.422 0.000 0.820 387 S HN 0.199 nan 8.310 nan 0.000 0.476 388 I N 0.921 121.558 120.570 0.111 0.000 2.162 388 I HA -0.134 4.036 4.170 -0.000 0.000 0.238 388 I C 2.726 178.942 176.117 0.165 0.000 1.076 388 I CA 0.960 62.213 61.300 -0.078 0.000 1.353 388 I CB -0.763 37.013 38.000 -0.373 0.000 1.063 388 I HN 0.259 nan 8.210 nan 0.000 0.408 389 A N 1.008 123.949 122.820 0.201 0.000 1.884 389 A HA -0.322 3.998 4.320 -0.000 0.000 0.219 389 A C 1.910 179.634 177.584 0.233 0.000 1.197 389 A CA 2.483 54.604 52.037 0.140 0.000 0.637 389 A CB -0.891 18.259 19.000 0.250 0.000 0.827 389 A HN 0.386 nan 8.150 nan 0.000 0.450 390 D N -1.619 118.942 120.400 0.269 0.000 2.321 390 D HA -0.251 4.389 4.640 -0.000 0.000 0.194 390 D C 1.710 178.172 176.300 0.269 0.000 1.013 390 D CA 2.113 56.266 54.000 0.254 0.000 0.863 390 D CB -0.835 40.123 40.800 0.264 0.000 1.011 390 D HN 0.594 nan 8.370 nan 0.000 0.457 391 Y N 0.518 120.930 120.300 0.188 0.000 2.151 391 Y HA -0.313 4.237 4.550 -0.000 0.000 0.284 391 Y C 2.482 178.492 175.900 0.183 0.000 1.166 391 Y CA 2.508 60.709 58.100 0.168 0.000 1.163 391 Y CB -0.509 38.140 38.460 0.316 0.000 0.974 391 Y HN 0.204 nan 8.280 nan 0.000 0.511 392 H N -0.442 118.811 119.070 0.306 0.000 2.274 392 H HA -0.215 4.341 4.556 -0.000 0.000 0.296 392 H C 1.191 176.560 175.328 0.068 0.000 1.061 392 H CA 2.342 58.452 56.048 0.102 0.000 1.226 392 H CB -1.145 28.454 29.762 -0.272 0.000 1.370 392 H HN 0.369 nan 8.280 nan 0.000 0.507 393 F N 0.038 119.838 119.950 -0.249 0.000 2.697 393 F HA 0.210 4.737 4.527 -0.000 0.000 0.297 393 F C -0.255 175.447 175.800 -0.164 0.000 1.203 393 F CA -0.545 57.252 58.000 -0.339 0.000 1.421 393 F CB 0.189 39.095 39.000 -0.157 0.000 1.033 393 F HN 0.027 nan 8.300 nan 0.000 0.512 414 F N 2.075 122.079 119.950 0.090 0.000 2.450 414 F HA 0.172 4.699 4.527 -0.000 0.000 0.339 414 F C 0.554 176.335 175.800 -0.032 0.000 1.146 414 F CA 0.035 58.027 58.000 -0.013 0.000 1.267 414 F CB 1.179 40.071 39.000 -0.181 0.000 1.178 414 F HN 0.747 nan 8.300 nan 0.000 0.585 415 D N 0.620 121.007 120.400 -0.020 0.000 2.566 415 D HA 0.100 4.740 4.640 -0.000 0.000 0.253 415 D C -0.409 175.707 176.300 -0.308 0.000 0.992 415 D CA 0.896 54.824 54.000 -0.120 0.000 0.940 415 D CB 0.235 41.022 40.800 -0.022 0.000 1.095 415 D HN 0.489 nan 8.370 nan 0.000 0.480 416 K N -0.937 119.135 120.400 -0.547 0.000 2.597 416 K HA 0.256 4.576 4.320 -0.000 0.000 0.282 416 K C -0.223 175.932 176.600 -0.740 0.000 0.975 416 K CA -0.755 55.224 56.287 -0.512 0.000 0.867 416 K CB 1.652 33.989 32.500 -0.271 0.000 1.465 416 K HN -0.175 nan 8.250 nan 0.000 0.417 417 Q N 0.819 120.273 119.800 -0.577 0.000 2.212 417 Q HA 0.058 4.398 4.340 -0.000 0.000 0.199 417 Q C 0.966 176.870 176.000 -0.161 0.000 0.950 417 Q CA 1.745 57.313 55.803 -0.393 0.000 0.863 417 Q CB -0.216 28.387 28.738 -0.226 0.000 0.944 417 Q HN 0.949 nan 8.270 nan 0.000 0.465 418 G N 0.578 109.259 108.800 -0.198 0.000 2.629 418 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.313 418 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.313 418 G C 0.439 175.265 174.900 -0.123 0.000 1.217 418 G CA 0.627 45.551 45.100 -0.293 0.000 0.994 418 G HN 0.477 nan 8.290 nan 0.000 0.549 419 F N 2.294 122.243 119.950 -0.002 0.000 2.754 419 F HA 0.246 4.773 4.527 -0.000 0.000 0.297 419 F C 1.868 177.648 175.800 -0.033 0.000 1.122 419 F CA -0.015 57.938 58.000 -0.079 0.000 1.400 419 F CB 0.116 38.986 39.000 -0.217 0.000 1.117 419 F HN 0.088 nan 8.300 nan 0.000 0.587 420 R N 0.525 121.159 120.500 0.224 0.000 2.585 420 R HA -0.035 4.305 4.340 -0.000 0.000 0.275 420 R C 0.472 176.940 176.300 0.279 0.000 1.018 420 R CA -0.154 56.090 56.100 0.238 0.000 1.072 420 R CB 0.183 30.621 30.300 0.230 0.000 0.953 420 R HN 0.092 nan 8.270 nan 0.000 0.419 421 F N 1.519 121.566 119.950 0.162 0.000 2.051 421 F HA -0.168 4.359 4.527 -0.000 0.000 0.296 421 F C 1.031 176.931 175.800 0.167 0.000 1.122 421 F CA 1.454 59.555 58.000 0.168 0.000 1.201 421 F CB 0.003 39.051 39.000 0.081 0.000 0.978 421 F HN 0.537 nan 8.300 nan 0.000 0.472 422 E N -0.518 119.876 120.200 0.322 0.000 2.359 422 E HA 0.497 4.847 4.350 -0.000 0.000 0.255 422 E C 0.697 177.401 176.600 0.174 0.000 1.191 422 E CA 0.039 56.570 56.400 0.218 0.000 0.952 422 E CB -0.207 29.591 29.700 0.164 0.000 1.152 422 E HN 0.338 nan 8.360 nan 0.000 0.496 423 G N -0.691 108.185 108.800 0.126 0.000 2.584 423 G HA2 0.070 4.030 3.960 -0.000 0.000 0.229 423 G HA3 0.070 4.030 3.960 -0.000 0.000 0.229 423 G C -0.925 174.017 174.900 0.070 0.000 1.320 423 G CA -0.298 44.791 45.100 -0.018 0.000 0.891 423 G HN 0.965 nan 8.290 nan 0.000 0.573 424 F N -2.794 117.275 119.950 0.197 0.000 2.672 424 F HA 0.715 5.242 4.527 -0.000 0.000 0.311 424 F C -2.712 173.022 175.800 -0.109 0.000 1.113 424 F CA -2.013 55.990 58.000 0.004 0.000 0.996 424 F CB 1.163 40.142 39.000 -0.034 0.000 1.286 424 F HN 0.591 nan 8.300 nan 0.000 0.441 425 P HA 0.288 nan 4.420 nan 0.000 0.274 425 P C -0.389 176.894 177.300 -0.027 0.000 1.231 425 P CA 0.090 63.125 63.100 -0.109 0.000 0.790 425 P CB 1.757 33.389 31.700 -0.114 0.000 0.951 426 T N -1.412 113.075 114.554 -0.111 0.000 2.844 426 T HA 0.373 4.723 4.350 -0.000 0.000 0.274 426 T C 1.102 175.877 174.700 0.125 0.000 0.991 426 T CA -0.434 61.661 62.100 -0.008 0.000 0.983 426 T CB 0.021 68.799 68.868 -0.149 0.000 1.310 426 T HN 0.027 nan 8.240 nan 0.000 0.596 427 F N 0.540 120.371 119.950 -0.199 0.000 2.216 427 F HA 0.154 4.681 4.527 -0.000 0.000 0.300 427 F C 2.535 178.039 175.800 -0.492 0.000 1.085 427 F CA 0.749 58.588 58.000 -0.268 0.000 1.326 427 F CB -0.900 37.963 39.000 -0.229 0.000 1.027 427 F HN 0.631 nan 8.300 nan 0.000 0.497 428 K N 0.425 120.600 120.400 -0.375 0.000 2.074 428 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 428 K C 1.680 178.136 176.600 -0.241 0.000 1.048 428 K CA 1.880 57.891 56.287 -0.460 0.000 0.926 428 K CB -0.151 32.181 32.500 -0.279 0.000 0.713 428 K HN 0.165 nan 8.250 nan 0.000 0.444 429 D N 0.255 120.560 120.400 -0.159 0.000 2.084 429 D HA -0.152 4.488 4.640 -0.000 0.000 0.196 429 D C 1.883 178.154 176.300 -0.048 0.000 0.985 429 D CA 1.308 55.245 54.000 -0.105 0.000 0.826 429 D CB -0.365 40.368 40.800 -0.112 0.000 0.978 429 D HN 0.306 nan 8.370 nan 0.000 0.456 430 A N 1.087 123.916 122.820 0.015 0.000 1.915 430 A HA -0.253 4.066 4.320 -0.000 0.000 0.220 430 A C 2.316 180.035 177.584 0.226 0.000 1.198 430 A CA 1.506 53.661 52.037 0.196 0.000 0.647 430 A CB -0.920 18.105 19.000 0.042 0.000 0.825 430 A HN 0.163 nan 8.150 nan 0.000 0.456 431 I N 0.129 120.689 120.570 -0.016 0.000 2.113 431 I HA -0.259 3.911 4.170 -0.000 0.000 0.238 431 I C 2.393 178.561 176.117 0.085 0.000 1.070 431 I CA 1.452 62.747 61.300 -0.008 0.000 1.332 431 I CB -0.242 37.662 38.000 -0.161 0.000 1.044 431 I HN 0.377 nan 8.210 nan 0.000 0.402 432 I N -0.263 120.301 120.570 -0.009 0.000 2.145 432 I HA -0.337 3.833 4.170 -0.000 0.000 0.244 432 I C 2.544 178.671 176.117 0.017 0.000 1.075 432 I CA 1.620 62.892 61.300 -0.046 0.000 1.332 432 I CB -0.934 36.977 38.000 -0.149 0.000 1.033 432 I HN 0.299 nan 8.210 nan 0.000 0.410 433 L N 0.526 121.770 121.223 0.035 0.000 2.046 433 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 433 L C 2.520 179.492 176.870 0.169 0.000 1.077 433 L CA 1.976 56.824 54.840 0.013 0.000 0.747 433 L CB -0.875 41.036 42.059 -0.246 0.000 0.896 433 L HN 0.145 nan 8.230 nan 0.000 0.432 434 H N -0.356 118.851 119.070 0.228 0.000 2.251 434 H HA -0.168 4.388 4.556 -0.000 0.000 0.294 434 H C 2.474 177.882 175.328 0.133 0.000 1.078 434 H CA 2.487 58.674 56.048 0.232 0.000 1.246 434 H CB -0.051 29.806 29.762 0.158 0.000 1.358 434 H HN 0.201 nan 8.280 nan 0.000 0.488 435 R N -0.338 120.300 120.500 0.230 0.000 2.112 435 R HA -0.201 4.139 4.340 -0.000 0.000 0.242 435 R C 2.368 178.730 176.300 0.103 0.000 1.137 435 R CA 1.781 57.960 56.100 0.133 0.000 0.944 435 R CB -0.634 29.717 30.300 0.084 0.000 0.857 435 R HN 0.277 nan 8.270 nan 0.000 0.435 436 L N 0.644 121.920 121.223 0.088 0.000 2.079 436 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 436 L C 1.853 178.777 176.870 0.091 0.000 1.081 436 L CA 1.734 56.621 54.840 0.078 0.000 0.752 436 L CB -0.138 41.965 42.059 0.073 0.000 0.896 436 L HN 0.210 nan 8.230 nan 0.000 0.433 437 I N -0.743 119.895 120.570 0.112 0.000 2.617 437 I HA -0.176 3.994 4.170 -0.000 0.000 0.256 437 I C 2.057 178.311 176.117 0.228 0.000 1.167 437 I CA 0.906 62.290 61.300 0.140 0.000 1.469 437 I CB -0.421 37.672 38.000 0.154 0.000 1.098 437 I HN 0.292 nan 8.210 nan 0.000 0.436 438 D N 1.305 121.822 120.400 0.195 0.000 2.104 438 D HA -0.206 4.434 4.640 -0.000 0.000 0.194 438 D C 2.232 178.645 176.300 0.189 0.000 0.994 438 D CA 1.658 55.782 54.000 0.207 0.000 0.830 438 D CB -0.049 40.822 40.800 0.119 0.000 0.959 438 D HN 0.270 nan 8.370 nan 0.000 0.452 439 A N 0.345 123.234 122.820 0.115 0.000 1.870 439 A HA -0.303 4.016 4.320 -0.000 0.000 0.219 439 A C 2.614 180.227 177.584 0.048 0.000 1.286 439 A CA 3.234 55.314 52.037 0.072 0.000 0.682 439 A CB -1.339 17.694 19.000 0.054 0.000 0.844 439 A HN 0.206 nan 8.150 nan 0.000 0.460 440 V N -1.502 118.417 119.914 0.008 0.000 2.363 440 V HA -0.348 3.772 4.120 -0.000 0.000 0.254 440 V C 2.311 178.283 176.094 -0.203 0.000 1.074 440 V CA 2.539 64.771 62.300 -0.112 0.000 1.069 440 V CB -1.160 30.509 31.823 -0.257 0.000 0.659 440 V HN 0.532 nan 8.190 nan 0.000 0.455 441 F N -0.418 119.516 119.950 -0.027 0.000 2.128 441 F HA -0.025 4.502 4.527 -0.000 0.000 0.295 441 F C 2.745 178.531 175.800 -0.023 0.000 1.100 441 F CA 1.536 59.515 58.000 -0.034 0.000 1.260 441 F CB -0.303 38.676 39.000 -0.035 0.000 1.009 441 F HN -0.148 nan 8.300 nan 0.000 0.476 442 R N -0.384 120.221 120.500 0.175 0.000 2.096 442 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 442 R C 2.518 178.848 176.300 0.050 0.000 1.127 442 R CA 1.438 57.595 56.100 0.095 0.000 0.968 442 R CB -0.599 29.745 30.300 0.073 0.000 0.861 442 R HN 0.233 nan 8.270 nan 0.000 0.440 443 S N 0.942 116.658 115.700 0.027 0.000 2.345 443 S HA -0.195 4.275 4.470 -0.000 0.000 0.220 443 S C 1.692 176.284 174.600 -0.014 0.000 1.031 443 S CA 1.931 60.130 58.200 -0.003 0.000 0.996 443 S CB -0.311 62.875 63.200 -0.023 0.000 0.882 443 S HN 0.397 nan 8.310 nan 0.000 0.445 444 D N 1.026 121.407 120.400 -0.032 0.000 2.104 444 D HA -0.184 4.456 4.640 -0.000 0.000 0.194 444 D C 2.057 178.357 176.300 -0.000 0.000 0.994 444 D CA 1.880 55.860 54.000 -0.033 0.000 0.830 444 D CB -0.541 40.222 40.800 -0.062 0.000 0.959 444 D HN 0.530 nan 8.370 nan 0.000 0.452 445 K N 0.176 120.593 120.400 0.028 0.000 1.987 445 K HA -0.207 4.113 4.320 -0.000 0.000 0.216 445 K C 2.129 178.740 176.600 0.018 0.000 1.051 445 K CA 1.716 58.023 56.287 0.033 0.000 0.942 445 K CB -0.225 32.307 32.500 0.053 0.000 0.722 445 K HN 0.184 nan 8.250 nan 0.000 0.444 446 E N 0.211 120.422 120.200 0.018 0.000 2.409 446 E HA -0.150 4.200 4.350 -0.000 0.000 0.198 446 E C -0.271 176.331 176.600 0.003 0.000 1.024 446 E CA 0.480 56.886 56.400 0.011 0.000 0.861 446 E CB 0.110 29.818 29.700 0.013 0.000 0.788 446 E HN 0.316 nan 8.360 nan 0.000 0.521 447 E N 0.227 120.425 120.200 -0.002 0.000 2.476 447 E HA -0.217 4.133 4.350 -0.000 0.000 0.251 447 E C -0.724 175.869 176.600 -0.011 0.000 1.130 447 E CA 0.769 57.164 56.400 -0.009 0.000 0.736 447 E CB -0.637 29.059 29.700 -0.007 0.000 1.298 447 E HN 0.044 nan 8.360 nan 0.000 0.400 448 K N -1.125 119.267 120.400 -0.012 0.000 2.433 448 K HA 0.542 4.862 4.320 -0.000 0.000 0.252 448 K C -0.852 175.737 176.600 -0.020 0.000 1.015 448 K CA -0.749 55.531 56.287 -0.012 0.000 0.860 448 K CB 2.015 34.513 32.500 -0.003 0.000 1.359 448 K HN -0.085 nan 8.250 nan 0.000 0.452 449 T N 2.365 116.908 114.554 -0.018 0.000 2.772 449 T HA 0.445 4.794 4.350 -0.000 0.000 0.288 449 T C -0.726 173.969 174.700 -0.009 0.000 0.994 449 T CA -0.611 61.474 62.100 -0.025 0.000 0.951 449 T CB 0.058 68.908 68.868 -0.030 0.000 0.933 449 T HN 0.275 nan 8.240 nan 0.000 0.447 450 L N 2.387 123.606 121.223 -0.006 0.000 2.330 450 L HA 0.674 5.014 4.340 -0.000 0.000 0.271 450 L C 0.097 176.980 176.870 0.023 0.000 1.013 450 L CA -1.333 53.513 54.840 0.011 0.000 0.816 450 L CB 1.070 43.138 42.059 0.015 0.000 1.287 450 L HN 0.416 nan 8.230 nan 0.000 0.435 451 D N 0.827 121.247 120.400 0.034 0.000 2.339 451 D HA 0.242 4.882 4.640 -0.000 0.000 0.256 451 D C -0.208 176.128 176.300 0.061 0.000 1.214 451 D CA -0.288 53.743 54.000 0.052 0.000 0.877 451 D CB 1.331 42.161 40.800 0.049 0.000 1.111 451 D HN 0.300 nan 8.370 nan 0.000 0.478 452 V N 3.911 123.877 119.914 0.087 0.000 2.838 452 V HA 0.095 4.215 4.120 -0.000 0.000 0.356 452 V C 0.995 177.151 176.094 0.104 0.000 1.302 452 V CA 0.146 62.502 62.300 0.093 0.000 1.495 452 V CB -0.308 31.584 31.823 0.114 0.000 1.505 452 V HN 0.689 nan 8.190 nan 0.000 0.574 453 S N -1.419 114.331 115.700 0.083 0.000 2.601 453 S HA 0.322 4.792 4.470 -0.000 0.000 0.244 453 S C 0.936 175.566 174.600 0.049 0.000 1.001 453 S CA -0.468 57.781 58.200 0.081 0.000 0.984 453 S CB 0.161 63.414 63.200 0.089 0.000 0.842 453 S HN 0.590 nan 8.310 nan 0.000 0.474 454 K N 0.601 121.019 120.400 0.030 0.000 2.443 454 K HA 0.418 4.738 4.320 -0.000 0.000 0.200 454 K C 1.363 177.959 176.600 -0.007 0.000 1.278 454 K CA 0.183 56.482 56.287 0.019 0.000 0.925 454 K CB -0.159 32.356 32.500 0.025 0.000 1.225 454 K HN 0.195 nan 8.250 nan 0.000 0.514 455 I N 3.388 123.949 120.570 -0.015 0.000 2.191 455 I HA -0.402 3.768 4.170 -0.000 0.000 0.248 455 I C 2.465 178.516 176.117 -0.111 0.000 1.061 455 I CA 1.493 62.766 61.300 -0.045 0.000 1.329 455 I CB -0.517 37.465 38.000 -0.031 0.000 1.024 455 I HN 0.322 nan 8.210 nan 0.000 0.423 456 M N 0.022 119.505 119.600 -0.195 0.000 2.623 456 M HA -0.028 4.452 4.480 -0.000 0.000 0.258 456 M C 1.128 177.384 176.300 -0.073 0.000 1.067 456 M CA 1.528 56.682 55.300 -0.243 0.000 1.068 456 M CB -1.537 30.896 32.600 -0.277 0.000 1.409 456 M HN 0.148 nan 8.290 nan 0.000 0.504 457 I N 0.000 120.555 120.570 -0.025 0.000 2.984 457 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 457 I CA 0.000 61.309 61.300 0.016 0.000 1.566 457 I CB 0.000 38.012 38.000 0.019 0.000 1.214 457 I HN 0.000 nan 8.210 nan 0.000 0.494