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 3igf_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALILTFLGKS GVARTKIAIA AAKLLASQGK RVLLAGLAEP VLPLLLEQTL DATA SEQUENCE TPDPQQIAPN LEVVQFQSSV LLERNWEEVK KLEAQYLRTP IIKEVYGQEL DATA SEQUENCE VVLPGXDSAL ALNAIREYDA SGKYDTIVYD GTGDAFTLRX LGLPESLSWY DATA SEQUENCE VRRFRQLFXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXTNQVNNF DATA SEQUENCE LDKGKEALAD PKRVAAFLVT TADPLEVVSV RYLWGSAQQI GLTIGGVIQV DATA SEQUENCE SSQTEGDLSA EFTPLSVTVV PDVTKGDWQP LIDALPNFVE QAEQAPKPIT DATA SEQUENCE IDTHNRQVRL FLPGFDKKQV KLTQYGPEVT VEAGDQRRNI FLPPALSGRP DATA SEQUENCE ITGAKFQNNY LIISFLEH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.621 177.584 0.061 0.000 1.274 2 A CA 0.000 52.090 52.037 0.088 0.000 0.836 2 A CB 0.000 19.081 19.000 0.135 0.000 0.831 3 L N 1.785 123.040 121.223 0.054 0.000 2.290 3 L HA 0.667 5.006 4.340 -0.002 0.000 0.284 3 L C -0.831 176.050 176.870 0.019 0.000 1.078 3 L CA -0.279 54.583 54.840 0.037 0.000 0.815 3 L CB 0.477 42.559 42.059 0.039 0.000 1.162 3 L HN 0.482 nan 8.230 nan 0.000 0.435 4 I N 6.639 127.216 120.570 0.012 0.000 2.304 4 I HA 0.272 4.440 4.170 -0.002 0.000 0.291 4 I C -0.381 175.721 176.117 -0.026 0.000 1.018 4 I CA -0.466 60.834 61.300 0.001 0.000 1.260 4 I CB 0.884 38.887 38.000 0.004 0.000 1.390 4 I HN 0.538 nan 8.210 nan 0.000 0.475 5 L N 6.991 128.169 121.223 -0.075 0.000 2.305 5 L HA 0.691 5.030 4.340 -0.002 0.000 0.284 5 L C -0.133 176.553 176.870 -0.308 0.000 1.013 5 L CA 0.448 55.162 54.840 -0.210 0.000 0.819 5 L CB 1.721 43.602 42.059 -0.296 0.000 1.227 5 L HN 0.687 nan 8.230 nan 0.000 0.417 6 T N 3.568 117.854 114.554 -0.446 0.000 2.838 6 T HA 0.734 5.082 4.350 -0.002 0.000 0.292 6 T C -1.499 172.680 174.700 -0.869 0.000 1.113 6 T CA -0.325 61.505 62.100 -0.450 0.000 1.008 6 T CB 0.725 69.598 68.868 0.008 0.000 1.259 6 T HN 0.259 nan 8.240 nan 0.000 0.520 7 F N 1.068 121.030 119.950 0.019 0.000 2.565 7 F HA 0.696 5.222 4.527 -0.002 0.000 0.313 7 F C -0.509 175.313 175.800 0.037 0.000 1.091 7 F CA -0.918 57.106 58.000 0.039 0.000 0.915 7 F CB 1.740 40.739 39.000 -0.001 0.000 1.208 7 F HN 0.264 nan 8.300 nan 0.000 0.453 8 L N 2.152 123.486 121.223 0.185 0.000 2.341 8 L HA 0.981 5.320 4.340 -0.002 0.000 0.278 8 L C 0.019 176.968 176.870 0.132 0.000 1.005 8 L CA -0.586 54.337 54.840 0.139 0.000 0.818 8 L CB 1.879 44.011 42.059 0.121 0.000 1.259 8 L HN 0.851 nan 8.230 nan 0.000 0.418 9 G N 1.506 110.373 108.800 0.113 0.000 2.338 9 G HA2 0.172 4.131 3.960 -0.002 0.000 0.295 9 G HA3 0.172 4.131 3.960 -0.002 0.000 0.295 9 G C -0.531 174.412 174.900 0.072 0.000 1.461 9 G CA -0.571 44.584 45.100 0.091 0.000 0.817 9 G HN 0.359 nan 8.290 nan 0.000 0.556 10 K N -0.253 120.182 120.400 0.059 0.000 2.426 10 K HA 0.206 4.525 4.320 -0.002 0.000 0.193 10 K C 0.767 177.380 176.600 0.022 0.000 1.028 10 K CA 0.264 56.576 56.287 0.042 0.000 1.047 10 K CB 0.715 33.239 32.500 0.040 0.000 0.821 10 K HN 0.208 nan 8.250 nan 0.000 0.513 11 S N 0.200 115.911 115.700 0.018 0.000 2.566 11 S HA 0.368 4.837 4.470 -0.002 0.000 0.324 11 S C 1.010 175.608 174.600 -0.004 0.000 1.081 11 S CA -0.584 57.618 58.200 0.004 0.000 1.105 11 S CB 1.504 64.705 63.200 0.000 0.000 0.981 11 S HN 0.361 nan 8.310 nan 0.000 0.464 12 G N 2.711 111.504 108.800 -0.011 0.000 2.418 12 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.217 12 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.217 12 G C 1.341 176.226 174.900 -0.025 0.000 1.158 12 G CA 0.829 45.917 45.100 -0.020 0.000 0.771 12 G HN 0.584 nan 8.290 nan 0.000 0.545 13 V N 1.543 121.444 119.914 -0.022 0.000 2.343 13 V HA -0.145 3.974 4.120 -0.002 0.000 0.247 13 V C 3.307 179.387 176.094 -0.024 0.000 1.051 13 V CA 2.026 64.314 62.300 -0.020 0.000 1.036 13 V CB -0.806 31.005 31.823 -0.020 0.000 0.654 13 V HN 0.474 nan 8.190 nan 0.000 0.451 14 A N -0.166 122.637 122.820 -0.029 0.000 1.930 14 A HA -0.187 4.132 4.320 -0.002 0.000 0.217 14 A C 2.383 179.925 177.584 -0.070 0.000 1.175 14 A CA 1.533 53.545 52.037 -0.042 0.000 0.627 14 A CB -0.443 18.535 19.000 -0.035 0.000 0.815 14 A HN 0.504 nan 8.150 nan 0.000 0.443 15 R N -0.958 119.506 120.500 -0.061 0.000 2.092 15 R HA -0.079 4.260 4.340 -0.002 0.000 0.231 15 R C 2.193 178.412 176.300 -0.135 0.000 1.119 15 R CA 1.751 57.797 56.100 -0.090 0.000 0.970 15 R CB -0.707 29.590 30.300 -0.005 0.000 0.864 15 R HN 0.500 nan 8.270 nan 0.000 0.440 16 T N 1.147 115.654 114.554 -0.078 0.000 2.777 16 T HA -0.099 4.250 4.350 -0.002 0.000 0.266 16 T C 1.648 176.319 174.700 -0.049 0.000 1.040 16 T CA 1.205 63.261 62.100 -0.072 0.000 1.141 16 T CB -0.010 68.833 68.868 -0.041 0.000 0.868 16 T HN 0.253 nan 8.240 nan 0.000 0.444 17 K N 0.589 121.000 120.400 0.018 0.000 2.032 17 K HA -0.053 4.266 4.320 -0.002 0.000 0.209 17 K C 2.161 178.791 176.600 0.051 0.000 1.048 17 K CA 1.091 57.479 56.287 0.169 0.000 0.927 17 K CB -0.232 32.335 32.500 0.111 0.000 0.712 17 K HN 0.216 nan 8.250 nan 0.000 0.441 18 I N 1.196 121.668 120.570 -0.165 0.000 2.226 18 I HA -0.230 3.939 4.170 -0.002 0.000 0.245 18 I C 2.493 178.314 176.117 -0.494 0.000 1.100 18 I CA 1.333 62.416 61.300 -0.361 0.000 1.374 18 I CB -1.496 36.101 38.000 -0.671 0.000 1.057 18 I HN 0.120 nan 8.210 nan 0.000 0.413 19 A N 1.036 123.551 122.820 -0.508 0.000 1.908 19 A HA -0.181 4.137 4.320 -0.002 0.000 0.218 19 A C 2.394 179.852 177.584 -0.209 0.000 1.181 19 A CA 1.513 53.384 52.037 -0.277 0.000 0.627 19 A CB -0.774 18.162 19.000 -0.108 0.000 0.818 19 A HN 0.386 nan 8.150 nan 0.000 0.445 20 I N -0.403 120.026 120.570 -0.235 0.000 2.179 20 I HA -0.262 3.906 4.170 -0.002 0.000 0.242 20 I C 2.955 178.845 176.117 -0.377 0.000 1.088 20 I CA 1.076 62.151 61.300 -0.374 0.000 1.357 20 I CB -0.325 37.306 38.000 -0.615 0.000 1.051 20 I HN 0.358 nan 8.210 nan 0.000 0.409 21 A N 0.655 123.349 122.820 -0.211 0.000 1.930 21 A HA -0.103 4.216 4.320 -0.002 0.000 0.217 21 A C 2.533 180.095 177.584 -0.036 0.000 1.175 21 A CA 1.658 53.654 52.037 -0.067 0.000 0.627 21 A CB -0.737 18.349 19.000 0.143 0.000 0.815 21 A HN 0.423 nan 8.150 nan 0.000 0.443 22 A N 0.016 122.816 122.820 -0.033 0.000 1.877 22 A HA 0.150 4.469 4.320 -0.002 0.000 0.216 22 A C 2.516 180.095 177.584 -0.008 0.000 1.186 22 A CA 2.111 54.186 52.037 0.063 0.000 0.620 22 A CB -1.048 17.895 19.000 -0.095 0.000 0.822 22 A HN 1.031 nan 8.150 nan 0.000 0.443 23 A N -0.185 122.581 122.820 -0.091 0.000 1.877 23 A HA -0.179 4.140 4.320 -0.002 0.000 0.216 23 A C 2.118 179.643 177.584 -0.098 0.000 1.186 23 A CA 1.924 53.898 52.037 -0.104 0.000 0.620 23 A CB -0.465 18.443 19.000 -0.154 0.000 0.822 23 A HN 0.549 nan 8.150 nan 0.000 0.443 24 K N -0.891 119.424 120.400 -0.142 0.000 2.026 24 K HA -0.131 4.188 4.320 -0.002 0.000 0.208 24 K C 1.954 178.523 176.600 -0.053 0.000 1.048 24 K CA 1.425 57.635 56.287 -0.129 0.000 0.929 24 K CB -0.419 31.962 32.500 -0.198 0.000 0.713 24 K HN 0.390 nan 8.250 nan 0.000 0.439 25 L N 1.545 122.759 121.223 -0.015 0.000 1.989 25 L HA -0.183 4.156 4.340 -0.002 0.000 0.211 25 L C 1.894 178.780 176.870 0.027 0.000 1.071 25 L CA 1.667 56.520 54.840 0.022 0.000 0.749 25 L CB -0.467 41.629 42.059 0.062 0.000 0.890 25 L HN 0.138 nan 8.230 nan 0.000 0.431 26 L N -0.574 120.673 121.223 0.039 0.000 2.046 26 L HA -0.170 4.169 4.340 -0.002 0.000 0.208 26 L C 2.673 179.555 176.870 0.020 0.000 1.077 26 L CA 1.205 56.069 54.840 0.041 0.000 0.747 26 L CB -0.990 41.095 42.059 0.044 0.000 0.896 26 L HN 0.399 nan 8.230 nan 0.000 0.432 27 A N 0.093 122.914 122.820 0.000 0.000 1.930 27 A HA -0.203 4.115 4.320 -0.002 0.000 0.217 27 A C 2.525 180.108 177.584 -0.001 0.000 1.175 27 A CA 1.827 53.862 52.037 -0.002 0.000 0.627 27 A CB -0.680 18.306 19.000 -0.024 0.000 0.815 27 A HN 0.514 nan 8.150 nan 0.000 0.443 28 S N -0.497 115.201 115.700 -0.004 0.000 2.447 28 S HA -0.169 4.300 4.470 -0.002 0.000 0.233 28 S C 1.494 176.098 174.600 0.006 0.000 1.006 28 S CA 1.274 59.474 58.200 -0.001 0.000 0.957 28 S CB -0.411 62.789 63.200 -0.001 0.000 0.773 28 S HN 0.686 nan 8.310 nan 0.000 0.507 29 Q N 0.502 120.309 119.800 0.012 0.000 2.280 29 Q HA 0.370 4.709 4.340 -0.002 0.000 0.202 29 Q C 1.198 177.207 176.000 0.016 0.000 0.903 29 Q CA 0.215 56.027 55.803 0.015 0.000 0.948 29 Q CB 0.219 28.969 28.738 0.020 0.000 1.058 29 Q HN 0.768 nan 8.270 nan 0.000 0.493 30 G N 1.251 110.060 108.800 0.015 0.000 2.175 30 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.244 30 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.244 30 G C -0.017 174.897 174.900 0.022 0.000 0.982 30 G CA -0.271 44.838 45.100 0.016 0.000 0.641 30 G HN 0.225 nan 8.290 nan 0.000 0.527 31 K N 0.688 121.106 120.400 0.029 0.000 2.298 31 K HA 0.428 4.747 4.320 -0.002 0.000 0.280 31 K C 0.623 177.253 176.600 0.050 0.000 1.032 31 K CA -0.466 55.846 56.287 0.040 0.000 0.958 31 K CB 0.631 33.158 32.500 0.045 0.000 0.978 31 K HN 0.239 nan 8.250 nan 0.000 0.472 32 R N 1.866 122.408 120.500 0.069 0.000 2.248 32 R HA 0.172 4.511 4.340 -0.002 0.000 0.328 32 R C -0.583 175.840 176.300 0.205 0.000 1.067 32 R CA -0.348 55.818 56.100 0.110 0.000 0.924 32 R CB 0.477 30.816 30.300 0.064 0.000 1.013 32 R HN 0.231 nan 8.270 nan 0.000 0.454 33 V N 4.822 124.837 119.914 0.168 0.000 2.628 33 V HA 0.389 4.507 4.120 -0.002 0.000 0.306 33 V C -0.762 175.285 176.094 -0.079 0.000 1.045 33 V CA -0.998 61.337 62.300 0.057 0.000 0.905 33 V CB 1.906 33.717 31.823 -0.020 0.000 0.997 33 V HN 0.475 nan 8.190 nan 0.000 0.436 34 L N 5.366 126.363 121.223 -0.377 0.000 2.349 34 L HA 0.689 5.027 4.340 -0.002 0.000 0.278 34 L C -1.049 175.588 176.870 -0.389 0.000 0.996 34 L CA -0.407 54.065 54.840 -0.613 0.000 0.825 34 L CB 1.498 42.752 42.059 -1.341 0.000 1.243 34 L HN 0.638 nan 8.230 nan 0.000 0.412 35 L N 5.699 126.741 121.223 -0.302 0.000 2.265 35 L HA 0.869 5.208 4.340 -0.002 0.000 0.289 35 L C -0.489 176.206 176.870 -0.291 0.000 1.033 35 L CA -0.074 54.620 54.840 -0.243 0.000 0.814 35 L CB 1.026 42.960 42.059 -0.208 0.000 1.203 35 L HN 0.779 nan 8.230 nan 0.000 0.423 36 A N 3.891 126.531 122.820 -0.299 0.000 2.318 36 A HA 0.867 5.186 4.320 -0.002 0.000 0.317 36 A C 0.005 177.341 177.584 -0.413 0.000 1.159 36 A CA 0.057 51.812 52.037 -0.471 0.000 0.799 36 A CB 0.953 19.549 19.000 -0.674 0.000 1.194 36 A HN 0.882 nan 8.150 nan 0.000 0.479 37 G N 0.682 109.233 108.800 -0.416 0.000 2.735 37 G HA2 0.613 4.572 3.960 -0.002 0.000 0.301 37 G HA3 0.613 4.572 3.960 -0.002 0.000 0.301 37 G C -0.352 174.423 174.900 -0.207 0.000 1.279 37 G CA -0.812 44.117 45.100 -0.286 0.000 1.019 37 G HN 0.687 nan 8.290 nan 0.000 0.497 38 L N -0.329 120.841 121.223 -0.087 0.000 2.472 38 L HA 0.588 4.927 4.340 -0.002 0.000 0.256 38 L C 0.961 177.847 176.870 0.028 0.000 1.111 38 L CA -1.046 53.817 54.840 0.039 0.000 0.800 38 L CB 1.330 43.419 42.059 0.050 0.000 1.286 38 L HN 0.546 nan 8.230 nan 0.000 0.479 39 A N 1.440 124.298 122.820 0.063 0.000 2.671 39 A HA 0.443 4.761 4.320 -0.002 0.000 0.306 39 A C -0.571 177.025 177.584 0.020 0.000 1.473 39 A CA 0.016 52.080 52.037 0.045 0.000 1.155 39 A CB -0.904 18.132 19.000 0.060 0.000 1.123 39 A HN 0.640 nan 8.150 nan 0.000 0.545 40 E N 1.757 121.958 120.200 0.002 0.000 2.375 40 E HA 0.467 4.816 4.350 -0.002 0.000 0.280 40 E C -2.766 173.828 176.600 -0.011 0.000 0.972 40 E CA -1.426 54.970 56.400 -0.007 0.000 0.782 40 E CB 0.906 30.596 29.700 -0.017 0.000 1.229 40 E HN 0.084 nan 8.360 nan 0.000 0.439 41 P HA -0.056 nan 4.420 nan 0.000 0.229 41 P C 0.836 178.132 177.300 -0.007 0.000 1.160 41 P CA 0.408 63.504 63.100 -0.006 0.000 0.777 41 P CB 0.291 31.989 31.700 -0.003 0.000 0.814 42 V N 0.534 120.442 119.914 -0.010 0.000 2.358 42 V HA -0.206 3.913 4.120 -0.002 0.000 0.246 42 V C 2.648 178.741 176.094 -0.001 0.000 1.047 42 V CA 1.418 63.715 62.300 -0.004 0.000 1.035 42 V CB -1.227 30.592 31.823 -0.008 0.000 0.658 42 V HN 0.064 nan 8.190 nan 0.000 0.452 43 L N 1.292 122.501 121.223 -0.022 0.000 1.989 43 L HA -0.072 4.267 4.340 -0.002 0.000 0.211 43 L C -0.094 176.760 176.870 -0.027 0.000 1.071 43 L CA 2.552 57.370 54.840 -0.037 0.000 0.749 43 L CB -1.824 40.190 42.059 -0.075 0.000 0.890 43 L HN 0.254 nan 8.230 nan 0.000 0.431 44 P HA -0.185 nan 4.420 nan 0.000 0.215 44 P C 2.241 179.543 177.300 0.004 0.000 1.153 44 P CA 1.621 64.712 63.100 -0.016 0.000 0.853 44 P CB -0.059 31.634 31.700 -0.011 0.000 0.788 45 L N -1.519 119.712 121.223 0.013 0.000 2.056 45 L HA -0.144 4.195 4.340 -0.002 0.000 0.207 45 L C 2.488 179.393 176.870 0.059 0.000 1.078 45 L CA 1.287 56.143 54.840 0.027 0.000 0.749 45 L CB -0.821 41.250 42.059 0.020 0.000 0.901 45 L HN -0.049 nan 8.230 nan 0.000 0.433 46 L N -0.637 120.637 121.223 0.084 0.000 2.131 46 L HA -0.227 4.112 4.340 -0.002 0.000 0.210 46 L C 2.209 179.216 176.870 0.228 0.000 1.092 46 L CA 1.067 56.023 54.840 0.193 0.000 0.759 46 L CB -0.220 41.997 42.059 0.262 0.000 0.903 46 L HN 0.302 nan 8.230 nan 0.000 0.435 47 L N -0.839 120.433 121.223 0.081 0.000 2.558 47 L HA 0.016 4.354 4.340 -0.002 0.000 0.225 47 L C 0.374 177.263 176.870 0.033 0.000 1.128 47 L CA 0.063 54.910 54.840 0.011 0.000 0.868 47 L CB -0.179 41.837 42.059 -0.071 0.000 1.006 47 L HN 0.248 nan 8.230 nan 0.000 0.454 48 E N 0.994 121.223 120.200 0.049 0.000 2.252 48 E HA -0.269 4.080 4.350 -0.002 0.000 0.218 48 E C 0.043 176.652 176.600 0.014 0.000 1.253 48 E CA 0.235 56.657 56.400 0.035 0.000 0.705 48 E CB -1.024 28.705 29.700 0.049 0.000 1.172 48 E HN 0.368 nan 8.360 nan 0.000 0.369 49 Q N -0.150 119.651 119.800 0.002 0.000 2.309 49 Q HA 0.297 4.636 4.340 -0.002 0.000 0.273 49 Q C -1.103 174.892 176.000 -0.009 0.000 1.040 49 Q CA -0.466 55.333 55.803 -0.008 0.000 0.834 49 Q CB 2.069 30.793 28.738 -0.023 0.000 1.345 49 Q HN 0.027 nan 8.270 nan 0.000 0.414 50 T N 4.132 118.683 114.554 -0.004 0.000 2.851 50 T HA 0.462 4.811 4.350 -0.002 0.000 0.298 50 T C -0.278 174.419 174.700 -0.006 0.000 0.977 50 T CA -0.122 61.977 62.100 -0.002 0.000 1.126 50 T CB 0.096 68.966 68.868 0.004 0.000 0.916 50 T HN 0.452 nan 8.240 nan 0.000 0.529 51 L N 3.068 124.288 121.223 -0.007 0.000 2.332 51 L HA 0.744 5.083 4.340 -0.002 0.000 0.269 51 L C 0.823 177.699 176.870 0.010 0.000 1.016 51 L CA -0.880 53.955 54.840 -0.009 0.000 0.809 51 L CB 1.898 43.941 42.059 -0.027 0.000 1.280 51 L HN 0.744 nan 8.230 nan 0.000 0.447 52 T N -3.062 111.504 114.554 0.020 0.000 2.778 52 T HA 0.412 4.761 4.350 -0.002 0.000 0.293 52 T C -2.580 172.162 174.700 0.071 0.000 1.144 52 T CA -1.521 60.605 62.100 0.044 0.000 1.010 52 T CB 1.775 70.669 68.868 0.044 0.000 1.325 52 T HN 0.217 nan 8.240 nan 0.000 0.515 53 P HA 0.267 nan 4.420 nan 0.000 0.242 53 P C -0.541 176.864 177.300 0.175 0.000 1.197 53 P CA 0.537 63.728 63.100 0.151 0.000 0.765 53 P CB 0.069 31.849 31.700 0.135 0.000 0.936 54 D N -0.291 120.187 120.400 0.131 0.000 2.481 54 D HA 0.274 4.913 4.640 -0.002 0.000 0.244 54 D C -2.653 173.708 176.300 0.101 0.000 1.057 54 D CA -1.931 52.157 54.000 0.147 0.000 0.848 54 D CB 1.785 42.659 40.800 0.122 0.000 1.388 54 D HN -0.133 nan 8.370 nan 0.000 0.475 55 P HA 0.044 nan 4.420 nan 0.000 0.266 55 P C -0.849 176.471 177.300 0.034 0.000 1.195 55 P CA 0.210 63.326 63.100 0.028 0.000 0.768 55 P CB 0.585 32.297 31.700 0.020 0.000 0.838 56 Q N 1.102 120.903 119.800 0.001 0.000 2.356 56 Q HA 0.297 4.636 4.340 -0.002 0.000 0.270 56 Q C -0.627 175.367 176.000 -0.009 0.000 1.058 56 Q CA -0.859 54.947 55.803 0.005 0.000 0.802 56 Q CB 2.447 31.183 28.738 -0.002 0.000 1.303 56 Q HN 0.401 nan 8.270 nan 0.000 0.444 57 Q N 3.006 122.808 119.800 0.003 0.000 2.296 57 Q HA 0.180 4.519 4.340 -0.002 0.000 0.262 57 Q C 0.280 176.269 176.000 -0.018 0.000 0.981 57 Q CA 0.124 55.924 55.803 -0.004 0.000 0.905 57 Q CB 0.540 29.282 28.738 0.007 0.000 1.186 57 Q HN 0.836 nan 8.270 nan 0.000 0.399 58 I N 0.445 120.994 120.570 -0.035 0.000 4.181 58 I HA 0.624 4.793 4.170 -0.002 0.000 0.331 58 I C 0.072 176.164 176.117 -0.042 0.000 1.312 58 I CA -0.360 60.914 61.300 -0.043 0.000 1.146 58 I CB 0.847 38.806 38.000 -0.068 0.000 1.074 58 I HN 0.420 nan 8.210 nan 0.000 0.402 59 A N 0.774 123.572 122.820 -0.038 0.000 2.586 59 A HA 0.691 5.010 4.320 -0.002 0.000 0.291 59 A C -3.021 174.551 177.584 -0.020 0.000 1.062 59 A CA -1.091 50.927 52.037 -0.032 0.000 0.666 59 A CB 0.178 19.148 19.000 -0.049 0.000 1.281 59 A HN -0.087 nan 8.150 nan 0.000 0.421 60 P HA 0.248 nan 4.420 nan 0.000 0.264 60 P C 0.003 177.302 177.300 -0.002 0.000 1.193 60 P CA 1.026 64.123 63.100 -0.005 0.000 0.763 60 P CB -0.067 31.631 31.700 -0.003 0.000 0.810 61 N N -0.158 118.548 118.700 0.010 0.000 2.828 61 N HA -0.201 4.537 4.740 -0.002 0.000 0.248 61 N C -0.523 175.004 175.510 0.028 0.000 1.044 61 N CA 0.093 53.158 53.050 0.025 0.000 0.851 61 N CB -1.421 37.077 38.487 0.019 0.000 1.136 61 N HN 0.341 nan 8.380 nan 0.000 0.572 62 L N 1.168 122.395 121.223 0.007 0.000 2.415 62 L HA 0.367 4.706 4.340 -0.002 0.000 0.268 62 L C -0.866 175.986 176.870 -0.031 0.000 0.984 62 L CA -0.376 54.449 54.840 -0.025 0.000 0.853 62 L CB 1.115 43.137 42.059 -0.061 0.000 1.215 62 L HN 0.064 nan 8.230 nan 0.000 0.419 63 E N 3.295 123.475 120.200 -0.033 0.000 2.221 63 E HA 0.611 4.960 4.350 -0.002 0.000 0.268 63 E C -1.131 175.389 176.600 -0.134 0.000 0.933 63 E CA -0.761 55.609 56.400 -0.050 0.000 0.809 63 E CB 3.025 32.733 29.700 0.013 0.000 1.190 63 E HN 0.386 nan 8.360 nan 0.000 0.406 64 V N -0.620 119.220 119.914 -0.124 0.000 2.735 64 V HA 0.806 4.924 4.120 -0.002 0.000 0.310 64 V C -0.821 175.189 176.094 -0.140 0.000 1.061 64 V CA -0.742 61.463 62.300 -0.159 0.000 0.913 64 V CB 1.696 33.438 31.823 -0.135 0.000 1.005 64 V HN 0.442 nan 8.190 nan 0.000 0.428 65 V N 3.267 123.070 119.914 -0.186 0.000 2.971 65 V HA 0.583 4.702 4.120 -0.002 0.000 0.309 65 V C -0.957 175.031 176.094 -0.177 0.000 1.130 65 V CA -0.281 61.943 62.300 -0.127 0.000 0.964 65 V CB 2.143 33.911 31.823 -0.092 0.000 1.029 65 V HN 1.222 nan 8.190 nan 0.000 0.427 66 Q N 3.865 123.629 119.800 -0.061 0.000 2.307 66 Q HA 0.494 4.833 4.340 -0.002 0.000 0.262 66 Q C -1.694 174.385 176.000 0.132 0.000 0.961 66 Q CA -0.682 55.091 55.803 -0.049 0.000 0.882 66 Q CB 1.365 30.099 28.738 -0.007 0.000 1.264 66 Q HN 0.646 nan 8.270 nan 0.000 0.446 67 F N 3.022 123.022 119.950 0.084 0.000 2.438 67 F HA 0.228 4.754 4.527 -0.002 0.000 0.360 67 F C 0.162 176.008 175.800 0.075 0.000 1.118 67 F CA -0.320 57.741 58.000 0.101 0.000 1.164 67 F CB 0.854 39.934 39.000 0.133 0.000 1.131 67 F HN 0.448 nan 8.300 nan 0.000 0.527 68 Q N 2.008 121.959 119.800 0.251 0.000 2.372 68 Q HA 0.239 4.577 4.340 -0.002 0.000 0.259 68 Q C 1.125 177.193 176.000 0.114 0.000 0.993 68 Q CA -0.359 55.533 55.803 0.149 0.000 0.854 68 Q CB 1.527 30.331 28.738 0.110 0.000 1.231 68 Q HN 0.636 nan 8.270 nan 0.000 0.462 69 S N 0.857 116.614 115.700 0.096 0.000 2.387 69 S HA -0.209 4.260 4.470 -0.002 0.000 0.230 69 S C 1.693 176.315 174.600 0.037 0.000 1.035 69 S CA 1.603 59.837 58.200 0.056 0.000 1.014 69 S CB 0.050 63.281 63.200 0.052 0.000 0.836 69 S HN 0.573 nan 8.310 nan 0.000 0.466 70 S N 1.100 116.822 115.700 0.037 0.000 2.359 70 S HA -0.111 4.358 4.470 -0.002 0.000 0.223 70 S C 2.049 176.668 174.600 0.033 0.000 1.039 70 S CA 1.486 59.700 58.200 0.024 0.000 1.042 70 S CB -0.526 62.688 63.200 0.024 0.000 0.915 70 S HN 0.383 nan 8.310 nan 0.000 0.439 71 V N 2.168 122.112 119.914 0.050 0.000 2.343 71 V HA -0.137 3.982 4.120 -0.002 0.000 0.247 71 V C 2.193 178.319 176.094 0.053 0.000 1.051 71 V CA 1.454 63.789 62.300 0.059 0.000 1.036 71 V CB -0.839 31.029 31.823 0.075 0.000 0.654 71 V HN 0.405 nan 8.190 nan 0.000 0.451 72 L N -0.767 120.481 121.223 0.041 0.000 2.046 72 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 72 L C 2.465 179.350 176.870 0.025 0.000 1.077 72 L CA 1.451 56.298 54.840 0.011 0.000 0.747 72 L CB -0.508 41.526 42.059 -0.041 0.000 0.896 72 L HN 0.321 nan 8.230 nan 0.000 0.432 73 L N -0.091 121.149 121.223 0.028 0.000 2.017 73 L HA -0.250 4.089 4.340 -0.002 0.000 0.208 73 L C 2.613 179.536 176.870 0.088 0.000 1.073 73 L CA 1.563 56.426 54.840 0.040 0.000 0.745 73 L CB -0.190 41.869 42.059 -0.000 0.000 0.894 73 L HN 0.364 nan 8.230 nan 0.000 0.432 74 E N -0.201 120.044 120.200 0.075 0.000 2.085 74 E HA -0.279 4.070 4.350 -0.002 0.000 0.194 74 E C 2.260 178.958 176.600 0.163 0.000 0.994 74 E CA 1.373 57.846 56.400 0.122 0.000 0.801 74 E CB 0.070 29.824 29.700 0.090 0.000 0.743 74 E HN 0.417 nan 8.360 nan 0.000 0.453 75 R N -0.052 120.511 120.500 0.106 0.000 2.075 75 R HA -0.090 4.248 4.340 -0.002 0.000 0.232 75 R C 2.095 178.444 176.300 0.081 0.000 1.126 75 R CA 1.652 57.801 56.100 0.082 0.000 0.963 75 R CB -0.293 30.035 30.300 0.047 0.000 0.858 75 R HN 0.179 nan 8.270 nan 0.000 0.435 76 N N -0.014 118.740 118.700 0.091 0.000 2.270 76 N HA -0.172 4.567 4.740 -0.002 0.000 0.181 76 N C 1.233 176.825 175.510 0.138 0.000 1.016 76 N CA 0.778 53.876 53.050 0.080 0.000 0.870 76 N CB -0.126 38.403 38.487 0.070 0.000 0.979 76 N HN 0.323 nan 8.380 nan 0.000 0.431 77 W N 1.975 123.262 121.300 -0.021 0.000 2.338 77 W HA -0.206 4.453 4.660 -0.002 0.000 0.304 77 W C 1.152 177.657 176.519 -0.024 0.000 1.212 77 W CA 1.113 58.446 57.345 -0.021 0.000 1.264 77 W CB 0.154 29.609 29.460 -0.008 0.000 1.142 77 W HN 0.120 nan 8.180 nan 0.000 0.512 78 E N 0.506 120.722 120.200 0.027 0.000 2.110 78 E HA -0.201 4.148 4.350 -0.002 0.000 0.193 78 E C 1.830 178.341 176.600 -0.148 0.000 0.988 78 E CA 1.357 57.700 56.400 -0.095 0.000 0.804 78 E CB -0.573 29.125 29.700 -0.003 0.000 0.745 78 E HN 0.408 nan 8.360 nan 0.000 0.458 79 E N 0.466 120.608 120.200 -0.096 0.000 2.110 79 E HA -0.096 4.253 4.350 -0.002 0.000 0.193 79 E C 2.328 178.829 176.600 -0.166 0.000 0.988 79 E CA 0.480 56.819 56.400 -0.102 0.000 0.804 79 E CB -0.307 29.354 29.700 -0.064 0.000 0.745 79 E HN 0.110 nan 8.360 nan 0.000 0.458 80 V N 2.105 121.874 119.914 -0.242 0.000 2.343 80 V HA -0.234 3.885 4.120 -0.002 0.000 0.247 80 V C 2.354 178.195 176.094 -0.423 0.000 1.051 80 V CA 1.580 63.672 62.300 -0.347 0.000 1.036 80 V CB -0.360 31.161 31.823 -0.503 0.000 0.654 80 V HN 0.203 nan 8.190 nan 0.000 0.451 81 K N 0.259 120.347 120.400 -0.521 0.000 2.026 81 K HA -0.186 4.133 4.320 -0.002 0.000 0.208 81 K C 2.206 178.669 176.600 -0.227 0.000 1.048 81 K CA 1.415 57.452 56.287 -0.417 0.000 0.929 81 K CB -0.311 31.942 32.500 -0.411 0.000 0.713 81 K HN 0.448 nan 8.250 nan 0.000 0.439 82 K N 0.979 121.275 120.400 -0.173 0.000 2.063 82 K HA -0.097 4.221 4.320 -0.002 0.000 0.208 82 K C 2.274 178.838 176.600 -0.060 0.000 1.048 82 K CA 1.037 57.264 56.287 -0.100 0.000 0.928 82 K CB -0.196 32.259 32.500 -0.076 0.000 0.713 82 K HN 0.069 nan 8.250 nan 0.000 0.442 83 L N 0.983 122.165 121.223 -0.067 0.000 2.046 83 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 83 L C 2.659 179.567 176.870 0.062 0.000 1.077 83 L CA 1.307 56.162 54.840 0.024 0.000 0.747 83 L CB -0.356 41.656 42.059 -0.079 0.000 0.896 83 L HN 0.322 nan 8.230 nan 0.000 0.432 84 E N 0.293 120.457 120.200 -0.060 0.000 2.160 84 E HA -0.255 4.094 4.350 -0.002 0.000 0.195 84 E C 2.052 178.642 176.600 -0.017 0.000 0.991 84 E CA 1.215 57.584 56.400 -0.052 0.000 0.810 84 E CB 0.044 29.665 29.700 -0.132 0.000 0.742 84 E HN 0.488 nan 8.360 nan 0.000 0.466 85 A N -0.007 122.790 122.820 -0.038 0.000 2.067 85 A HA -0.085 4.234 4.320 -0.002 0.000 0.217 85 A C 1.860 179.422 177.584 -0.037 0.000 1.156 85 A CA 0.844 52.856 52.037 -0.041 0.000 0.683 85 A CB -0.014 18.952 19.000 -0.057 0.000 0.808 85 A HN 0.187 nan 8.150 nan 0.000 0.455 86 Q N -2.446 117.347 119.800 -0.011 0.000 2.391 86 Q HA 0.168 4.507 4.340 -0.002 0.000 0.211 86 Q C 0.630 176.494 176.000 -0.226 0.000 0.908 86 Q CA 0.892 56.630 55.803 -0.107 0.000 0.920 86 Q CB 0.068 28.744 28.738 -0.103 0.000 1.056 86 Q HN 0.797 nan 8.270 nan 0.000 0.523 87 Y N -1.631 118.628 120.300 -0.067 0.000 2.426 87 Y HA 0.319 4.867 4.550 -0.002 0.000 0.249 87 Y C -0.442 175.425 175.900 -0.054 0.000 1.103 87 Y CA -0.317 57.747 58.100 -0.060 0.000 1.256 87 Y CB 1.091 39.512 38.460 -0.065 0.000 1.208 87 Y HN -0.078 nan 8.280 nan 0.000 0.519 88 L N 0.060 121.325 121.223 0.070 0.000 2.362 88 L HA 0.472 4.811 4.340 -0.002 0.000 0.271 88 L C 0.749 177.615 176.870 -0.006 0.000 1.002 88 L CA -0.631 54.225 54.840 0.026 0.000 0.818 88 L CB 1.691 43.758 42.059 0.013 0.000 1.298 88 L HN -0.134 nan 8.230 nan 0.000 0.420 89 R N -0.305 120.189 120.500 -0.010 0.000 2.210 89 R HA 0.146 4.484 4.340 -0.002 0.000 0.203 89 R C 0.381 176.671 176.300 -0.017 0.000 1.010 89 R CA 0.191 56.280 56.100 -0.019 0.000 1.008 89 R CB -0.133 30.156 30.300 -0.018 0.000 0.923 89 R HN 0.564 nan 8.270 nan 0.000 0.469 90 T N 4.035 118.582 114.554 -0.012 0.000 2.991 90 T HA 0.316 4.665 4.350 -0.002 0.000 0.347 90 T C -2.535 172.157 174.700 -0.014 0.000 1.122 90 T CA -2.036 60.056 62.100 -0.012 0.000 1.062 90 T CB 1.181 70.044 68.868 -0.007 0.000 1.043 90 T HN -0.044 nan 8.240 nan 0.000 0.491 91 P HA 0.113 nan 4.420 nan 0.000 0.269 91 P C 0.272 177.560 177.300 -0.020 0.000 1.211 91 P CA -0.406 62.675 63.100 -0.031 0.000 0.781 91 P CB 1.030 32.704 31.700 -0.043 0.000 0.877 92 I N 0.997 121.554 120.570 -0.020 0.000 4.547 92 I HA -0.029 4.140 4.170 -0.002 0.000 0.303 92 I C 1.343 177.472 176.117 0.020 0.000 1.188 92 I CA 0.331 61.632 61.300 0.002 0.000 1.320 92 I CB 0.130 38.135 38.000 0.008 0.000 1.495 92 I HN 0.202 nan 8.210 nan 0.000 0.462 93 I N -0.889 119.688 120.570 0.011 0.000 3.956 93 I HA 0.268 4.437 4.170 -0.002 0.000 0.333 93 I C 1.796 177.936 176.117 0.039 0.000 1.302 93 I CA 0.382 61.733 61.300 0.085 0.000 1.122 93 I CB -0.800 37.297 38.000 0.163 0.000 1.013 93 I HN -0.106 nan 8.210 nan 0.000 0.405 94 K N 2.146 122.514 120.400 -0.054 0.000 2.211 94 K HA -0.260 4.059 4.320 -0.002 0.000 0.204 94 K C 1.841 178.387 176.600 -0.090 0.000 1.047 94 K CA 1.861 58.085 56.287 -0.104 0.000 0.935 94 K CB 0.056 32.497 32.500 -0.099 0.000 0.728 94 K HN 0.748 nan 8.250 nan 0.000 0.452 95 E N 0.302 120.481 120.200 -0.035 0.000 2.047 95 E HA -0.091 4.257 4.350 -0.002 0.000 0.191 95 E C -0.027 176.530 176.600 -0.071 0.000 0.987 95 E CA 0.407 56.772 56.400 -0.059 0.000 0.799 95 E CB 0.132 29.842 29.700 0.016 0.000 0.752 95 E HN -0.063 nan 8.360 nan 0.000 0.449 96 V N 2.620 122.599 119.914 0.108 0.000 2.539 96 V HA -0.141 3.978 4.120 -0.002 0.000 0.300 96 V C -0.193 176.042 176.094 0.234 0.000 1.019 96 V CA 0.616 63.029 62.300 0.190 0.000 1.160 96 V CB -0.748 31.218 31.823 0.238 0.000 0.901 96 V HN 0.159 nan 8.190 nan 0.000 0.481 97 Y N 3.187 123.570 120.300 0.139 0.000 2.346 97 Y HA 0.349 4.898 4.550 -0.002 0.000 0.330 97 Y C 1.597 177.514 175.900 0.029 0.000 1.178 97 Y CA 0.627 58.811 58.100 0.141 0.000 1.331 97 Y CB 0.891 39.394 38.460 0.071 0.000 1.253 97 Y HN 0.679 nan 8.280 nan 0.000 0.529 98 G N 1.390 110.366 108.800 0.294 0.000 2.462 98 G HA2 -0.213 3.745 3.960 -0.002 0.000 0.220 98 G HA3 -0.213 3.745 3.960 -0.002 0.000 0.220 98 G C 1.223 176.128 174.900 0.010 0.000 1.121 98 G CA 0.486 45.649 45.100 0.105 0.000 0.758 98 G HN 0.686 nan 8.290 nan 0.000 0.559 99 Q N 1.047 120.900 119.800 0.088 0.000 2.369 99 Q HA -0.079 4.260 4.340 -0.002 0.000 0.206 99 Q C 1.805 177.799 176.000 -0.011 0.000 0.963 99 Q CA 1.406 57.230 55.803 0.036 0.000 0.894 99 Q CB -0.382 28.379 28.738 0.039 0.000 0.965 99 Q HN 0.852 nan 8.270 nan 0.000 0.475 100 E N 0.680 120.865 120.200 -0.026 0.000 2.452 100 E HA 0.163 4.512 4.350 -0.002 0.000 0.197 100 E C 0.317 176.850 176.600 -0.113 0.000 1.022 100 E CA -0.318 56.050 56.400 -0.054 0.000 0.890 100 E CB 0.000 29.687 29.700 -0.022 0.000 0.918 100 E HN 0.176 nan 8.360 nan 0.000 0.496 101 L N 2.292 123.399 121.223 -0.194 0.000 2.490 101 L HA 0.082 4.421 4.340 -0.002 0.000 0.274 101 L C -0.088 176.698 176.870 -0.141 0.000 1.201 101 L CA -0.299 54.391 54.840 -0.249 0.000 0.869 101 L CB 0.909 42.729 42.059 -0.398 0.000 1.123 101 L HN -0.020 nan 8.230 nan 0.000 0.484 102 V N 4.017 123.859 119.914 -0.120 0.000 2.427 102 V HA 0.218 4.337 4.120 -0.002 0.000 0.286 102 V C 0.230 176.289 176.094 -0.058 0.000 1.034 102 V CA -0.751 61.506 62.300 -0.070 0.000 0.893 102 V CB 1.833 33.623 31.823 -0.055 0.000 0.982 102 V HN 0.399 nan 8.190 nan 0.000 0.452 103 V N 6.621 126.516 119.914 -0.033 0.000 2.521 103 V HA 0.226 4.345 4.120 -0.002 0.000 0.286 103 V C 0.228 176.319 176.094 -0.006 0.000 1.034 103 V CA 0.024 62.314 62.300 -0.016 0.000 1.045 103 V CB 0.583 32.408 31.823 0.003 0.000 0.974 103 V HN 0.564 nan 8.190 nan 0.000 0.480 104 L N 6.318 127.539 121.223 -0.004 0.000 2.352 104 L HA 0.517 4.856 4.340 -0.002 0.000 0.269 104 L C -2.089 174.795 176.870 0.025 0.000 1.034 104 L CA -1.975 52.869 54.840 0.006 0.000 0.806 104 L CB 1.466 43.523 42.059 -0.003 0.000 1.244 104 L HN 0.422 nan 8.230 nan 0.000 0.447 105 P HA 0.195 nan 4.420 nan 0.000 0.266 105 P C 0.073 177.404 177.300 0.052 0.000 1.193 105 P CA 0.472 63.611 63.100 0.064 0.000 0.770 105 P CB 0.454 32.195 31.700 0.068 0.000 0.836 109 S N 0.654 116.404 115.700 0.084 0.000 2.356 109 S HA -0.040 4.429 4.470 -0.002 0.000 0.223 109 S C 2.170 176.784 174.600 0.024 0.000 1.032 109 S CA 1.501 59.750 58.200 0.082 0.000 1.005 109 S CB -0.427 62.835 63.200 0.103 0.000 0.867 109 S HN 0.474 nan 8.310 nan 0.000 0.449 110 A N 1.403 124.233 122.820 0.017 0.000 1.877 110 A HA -0.026 4.293 4.320 -0.002 0.000 0.216 110 A C 2.135 179.698 177.584 -0.035 0.000 1.186 110 A CA 1.246 53.283 52.037 -0.001 0.000 0.620 110 A CB -0.778 18.226 19.000 0.008 0.000 0.822 110 A HN 0.445 nan 8.150 nan 0.000 0.443 111 L N -0.813 120.383 121.223 -0.046 0.000 2.083 111 L HA -0.176 4.163 4.340 -0.002 0.000 0.209 111 L C 3.078 179.816 176.870 -0.218 0.000 1.083 111 L CA 1.045 55.826 54.840 -0.097 0.000 0.752 111 L CB -0.509 41.508 42.059 -0.070 0.000 0.899 111 L HN 0.433 nan 8.230 nan 0.000 0.433 112 A N -0.167 122.524 122.820 -0.216 0.000 1.873 112 A HA -0.201 4.117 4.320 -0.002 0.000 0.215 112 A C 2.207 179.584 177.584 -0.345 0.000 1.186 112 A CA 1.569 53.370 52.037 -0.393 0.000 0.616 112 A CB -0.678 18.300 19.000 -0.036 0.000 0.823 112 A HN 0.298 nan 8.150 nan 0.000 0.442 113 L N 0.760 121.874 121.223 -0.181 0.000 2.056 113 L HA -0.147 4.192 4.340 -0.002 0.000 0.207 113 L C 2.114 178.910 176.870 -0.125 0.000 1.078 113 L CA 2.226 56.979 54.840 -0.145 0.000 0.749 113 L CB -0.728 41.282 42.059 -0.082 0.000 0.901 113 L HN 0.588 nan 8.230 nan 0.000 0.433 114 N N -0.687 117.947 118.700 -0.109 0.000 2.166 114 N HA -0.202 4.537 4.740 -0.002 0.000 0.186 114 N C 1.771 177.197 175.510 -0.139 0.000 1.019 114 N CA 1.174 54.182 53.050 -0.070 0.000 0.856 114 N CB 0.092 38.559 38.487 -0.033 0.000 0.993 114 N HN 0.478 nan 8.380 nan 0.000 0.426 115 A N 1.377 124.043 122.820 -0.256 0.000 1.898 115 A HA -0.067 4.251 4.320 -0.002 0.000 0.216 115 A C 2.217 179.727 177.584 -0.124 0.000 1.181 115 A CA 0.803 52.645 52.037 -0.325 0.000 0.620 115 A CB -0.567 18.073 19.000 -0.601 0.000 0.819 115 A HN 0.322 nan 8.150 nan 0.000 0.442 116 I N -0.845 119.717 120.570 -0.013 0.000 2.179 116 I HA -0.274 3.895 4.170 -0.002 0.000 0.242 116 I C 2.712 178.885 176.117 0.095 0.000 1.088 116 I CA 1.732 63.139 61.300 0.179 0.000 1.357 116 I CB -0.324 37.703 38.000 0.046 0.000 1.051 116 I HN 0.397 nan 8.210 nan 0.000 0.409 117 R N 1.324 121.818 120.500 -0.009 0.000 2.091 117 R HA -0.228 4.111 4.340 -0.002 0.000 0.238 117 R C 2.050 178.351 176.300 0.001 0.000 1.136 117 R CA 1.967 58.056 56.100 -0.019 0.000 0.959 117 R CB -0.182 30.083 30.300 -0.058 0.000 0.856 117 R HN 0.445 nan 8.270 nan 0.000 0.437 118 E N -0.753 119.412 120.200 -0.059 0.000 2.106 118 E HA -0.201 4.148 4.350 -0.002 0.000 0.192 118 E C 1.859 178.436 176.600 -0.039 0.000 0.984 118 E CA 1.345 57.685 56.400 -0.100 0.000 0.806 118 E CB -0.175 29.385 29.700 -0.233 0.000 0.750 118 E HN 0.440 nan 8.360 nan 0.000 0.458 119 Y N 1.068 121.441 120.300 0.122 0.000 2.242 119 Y HA -0.169 4.380 4.550 -0.002 0.000 0.291 119 Y C 2.110 178.152 175.900 0.238 0.000 1.137 119 Y CA 1.347 59.582 58.100 0.224 0.000 1.181 119 Y CB -0.437 38.139 38.460 0.192 0.000 0.989 119 Y HN 0.084 nan 8.280 nan 0.000 0.527 120 D N -0.342 120.238 120.400 0.299 0.000 2.117 120 D HA -0.143 4.496 4.640 -0.002 0.000 0.198 120 D C 2.157 178.540 176.300 0.137 0.000 0.982 120 D CA 1.246 55.365 54.000 0.199 0.000 0.828 120 D CB -0.148 40.719 40.800 0.111 0.000 0.967 120 D HN 0.212 nan 8.370 nan 0.000 0.464 121 A N -0.112 122.767 122.820 0.098 0.000 2.119 121 A HA -0.051 4.268 4.320 -0.002 0.000 0.217 121 A C 2.171 179.793 177.584 0.063 0.000 1.153 121 A CA 1.523 53.597 52.037 0.063 0.000 0.692 121 A CB -0.710 18.316 19.000 0.044 0.000 0.799 121 A HN 0.351 nan 8.150 nan 0.000 0.458 122 S N -1.330 114.426 115.700 0.092 0.000 2.481 122 S HA 0.254 4.723 4.470 -0.002 0.000 0.231 122 S C 1.645 176.258 174.600 0.022 0.000 0.996 122 S CA 1.248 59.486 58.200 0.064 0.000 0.942 122 S CB -0.650 62.615 63.200 0.107 0.000 0.768 122 S HN 1.862 nan 8.310 nan 0.000 0.520 123 G N 1.698 110.519 108.800 0.036 0.000 2.175 123 G HA2 -0.326 3.632 3.960 -0.002 0.000 0.265 123 G HA3 -0.326 3.632 3.960 -0.002 0.000 0.265 123 G C 0.738 175.590 174.900 -0.080 0.000 0.979 123 G CA 0.717 45.817 45.100 0.001 0.000 0.663 123 G HN 0.607 nan 8.290 nan 0.000 0.533 124 K N -1.094 119.182 120.400 -0.208 0.000 2.459 124 K HA 0.195 4.514 4.320 -0.002 0.000 0.193 124 K C 0.080 176.264 176.600 -0.694 0.000 1.030 124 K CA 0.566 56.559 56.287 -0.490 0.000 1.026 124 K CB 0.277 32.364 32.500 -0.688 0.000 0.809 124 K HN 0.526 nan 8.250 nan 0.000 0.504 125 Y N -0.105 120.219 120.300 0.040 0.000 2.485 125 Y HA 0.176 4.724 4.550 -0.002 0.000 0.345 125 Y C 0.745 176.658 175.900 0.022 0.000 0.998 125 Y CA -1.241 56.872 58.100 0.023 0.000 1.059 125 Y CB 1.403 39.873 38.460 0.017 0.000 1.234 125 Y HN -0.167 nan 8.280 nan 0.000 0.461 126 D N 0.261 120.773 120.400 0.186 0.000 2.277 126 D HA 0.059 4.698 4.640 -0.002 0.000 0.209 126 D C -0.180 176.183 176.300 0.105 0.000 0.970 126 D CA 1.112 55.179 54.000 0.113 0.000 0.874 126 D CB 0.531 41.378 40.800 0.078 0.000 0.982 126 D HN 0.479 nan 8.370 nan 0.000 0.504 127 T N 0.601 115.219 114.554 0.107 0.000 2.952 127 T HA 0.523 4.872 4.350 -0.002 0.000 0.305 127 T C -0.298 174.387 174.700 -0.025 0.000 1.064 127 T CA -0.492 61.631 62.100 0.038 0.000 1.008 127 T CB 2.316 71.189 68.868 0.008 0.000 1.078 127 T HN -0.159 nan 8.240 nan 0.000 0.459 128 I N 2.716 123.255 120.570 -0.053 0.000 2.390 128 I HA 0.366 4.535 4.170 -0.002 0.000 0.283 128 I C -0.437 175.638 176.117 -0.070 0.000 1.016 128 I CA -0.928 60.295 61.300 -0.127 0.000 1.151 128 I CB 1.594 39.541 38.000 -0.088 0.000 1.293 128 I HN 0.291 nan 8.210 nan 0.000 0.458 129 V N 7.033 126.891 119.914 -0.093 0.000 2.385 129 V HA 0.110 4.229 4.120 -0.002 0.000 0.269 129 V C -0.602 175.497 176.094 0.009 0.000 1.043 129 V CA -0.470 61.799 62.300 -0.051 0.000 0.906 129 V CB 0.703 32.487 31.823 -0.066 0.000 0.995 129 V HN 0.442 nan 8.190 nan 0.000 0.467 130 Y N 4.304 124.553 120.300 -0.085 0.000 2.385 130 Y HA 0.459 5.008 4.550 -0.002 0.000 0.341 130 Y C 0.123 176.019 175.900 -0.007 0.000 0.965 130 Y CA -1.626 56.435 58.100 -0.064 0.000 1.180 130 Y CB 1.225 39.678 38.460 -0.010 0.000 1.139 130 Y HN 0.703 nan 8.280 nan 0.000 0.502 131 D N 4.967 125.092 120.400 -0.458 0.000 2.563 131 D HA 0.289 4.928 4.640 -0.002 0.000 0.222 131 D C 0.395 176.285 176.300 -0.682 0.000 1.145 131 D CA 0.213 53.968 54.000 -0.407 0.000 1.001 131 D CB -0.112 40.549 40.800 -0.231 0.000 1.049 131 D HN 0.817 nan 8.370 nan 0.000 0.515 132 G N 0.477 108.716 108.800 -0.935 0.000 2.630 132 G HA2 0.178 4.137 3.960 -0.002 0.000 0.223 132 G HA3 0.178 4.137 3.960 -0.002 0.000 0.223 132 G C 1.074 175.854 174.900 -0.200 0.000 1.434 132 G CA 0.144 44.827 45.100 -0.695 0.000 1.057 132 G HN 0.334 nan 8.290 nan 0.000 0.570 133 T N -3.095 111.437 114.554 -0.036 0.000 3.113 133 T HA 0.293 4.642 4.350 -0.002 0.000 0.256 133 T C 1.818 176.533 174.700 0.025 0.000 1.131 133 T CA 1.109 63.202 62.100 -0.012 0.000 1.074 133 T CB -0.113 68.746 68.868 -0.014 0.000 0.944 133 T HN 2.026 nan 8.240 nan 0.000 0.516 134 G N 2.488 111.321 108.800 0.054 0.000 2.258 134 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.274 134 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.274 134 G C -0.244 174.730 174.900 0.123 0.000 1.021 134 G CA 0.584 45.738 45.100 0.091 0.000 0.798 134 G HN 0.951 nan 8.290 nan 0.000 0.507 135 D N -2.889 117.606 120.400 0.158 0.000 2.904 135 D HA 0.708 5.347 4.640 -0.002 0.000 0.290 135 D C 1.467 177.932 176.300 0.275 0.000 1.180 135 D CA 0.275 54.399 54.000 0.207 0.000 1.065 135 D CB 0.280 41.193 40.800 0.187 0.000 1.386 135 D HN 0.650 nan 8.370 nan 0.000 0.599 136 A N -0.782 122.239 122.820 0.335 0.000 2.024 136 A HA -0.042 4.277 4.320 -0.002 0.000 0.220 136 A C 1.832 179.579 177.584 0.270 0.000 1.164 136 A CA 1.169 53.376 52.037 0.282 0.000 0.643 136 A CB -1.082 18.056 19.000 0.231 0.000 0.806 136 A HN 0.413 nan 8.150 nan 0.000 0.451 137 F N 0.267 120.278 119.950 0.102 0.000 2.259 137 F HA -0.057 4.469 4.527 -0.002 0.000 0.298 137 F C 2.641 178.509 175.800 0.113 0.000 1.088 137 F CA 1.502 59.559 58.000 0.096 0.000 1.358 137 F CB -1.194 37.860 39.000 0.089 0.000 1.040 137 F HN 0.106 nan 8.300 nan 0.000 0.505 138 T N 0.770 115.527 114.554 0.339 0.000 2.788 138 T HA -0.131 4.218 4.350 -0.002 0.000 0.268 138 T C 2.259 177.079 174.700 0.201 0.000 1.044 138 T CA 1.108 63.373 62.100 0.274 0.000 1.139 138 T CB -0.460 68.563 68.868 0.260 0.000 0.867 138 T HN 0.171 nan 8.240 nan 0.000 0.454 139 L N -0.048 121.280 121.223 0.176 0.000 2.046 139 L HA -0.019 4.320 4.340 -0.002 0.000 0.208 139 L C 1.913 178.836 176.870 0.089 0.000 1.077 139 L CA 1.036 55.950 54.840 0.125 0.000 0.747 139 L CB -0.433 41.698 42.059 0.120 0.000 0.896 139 L HN 0.149 nan 8.230 nan 0.000 0.432 143 G N 0.102 108.925 108.800 0.039 0.000 3.088 143 G HA2 0.105 4.064 3.960 -0.002 0.000 0.212 143 G HA3 0.105 4.064 3.960 -0.002 0.000 0.212 143 G C 1.204 176.129 174.900 0.042 0.000 1.173 143 G CA -0.071 45.051 45.100 0.037 0.000 0.779 143 G HN 0.092 nan 8.290 nan 0.000 0.540 144 L N 0.522 121.768 121.223 0.039 0.000 2.043 144 L HA -0.093 4.246 4.340 -0.002 0.000 0.212 144 L C 0.176 177.082 176.870 0.060 0.000 1.075 144 L CA 1.492 56.362 54.840 0.051 0.000 0.752 144 L CB -0.798 41.282 42.059 0.036 0.000 0.891 144 L HN 0.160 nan 8.230 nan 0.000 0.432 145 P HA -0.181 nan 4.420 nan 0.000 0.214 145 P C 1.362 178.703 177.300 0.069 0.000 1.163 145 P CA 1.255 64.370 63.100 0.025 0.000 0.883 145 P CB 0.007 31.692 31.700 -0.025 0.000 0.788 146 E N -0.503 119.738 120.200 0.068 0.000 2.077 146 E HA -0.108 4.241 4.350 -0.002 0.000 0.193 146 E C 2.145 178.831 176.600 0.143 0.000 0.989 146 E CA 1.266 57.722 56.400 0.093 0.000 0.800 146 E CB -0.852 28.888 29.700 0.067 0.000 0.746 146 E HN 0.214 nan 8.360 nan 0.000 0.452 147 S N 1.108 116.889 115.700 0.134 0.000 2.356 147 S HA -0.076 4.393 4.470 -0.002 0.000 0.223 147 S C 2.210 177.018 174.600 0.346 0.000 1.032 147 S CA 0.767 59.085 58.200 0.196 0.000 1.005 147 S CB -0.234 63.061 63.200 0.158 0.000 0.867 147 S HN 0.168 nan 8.310 nan 0.000 0.449 148 L N 1.011 122.391 121.223 0.261 0.000 2.093 148 L HA -0.073 4.266 4.340 -0.002 0.000 0.208 148 L C 2.715 179.738 176.870 0.256 0.000 1.085 148 L CA 1.099 56.098 54.840 0.264 0.000 0.755 148 L CB -0.617 41.539 42.059 0.162 0.000 0.904 148 L HN 0.321 nan 8.230 nan 0.000 0.435 149 S N -0.578 115.244 115.700 0.205 0.000 2.370 149 S HA -0.271 4.198 4.470 -0.002 0.000 0.226 149 S C 1.760 176.471 174.600 0.184 0.000 1.033 149 S CA 1.468 59.764 58.200 0.160 0.000 1.011 149 S CB -0.411 62.865 63.200 0.127 0.000 0.852 149 S HN 0.558 nan 8.310 nan 0.000 0.457 150 W N 0.543 121.873 121.300 0.050 0.000 2.358 150 W HA -0.105 4.554 4.660 -0.002 0.000 0.303 150 W C 1.650 178.167 176.519 -0.004 0.000 1.208 150 W CA 1.491 58.834 57.345 -0.002 0.000 1.274 150 W CB -0.580 28.837 29.460 -0.071 0.000 1.138 150 W HN 0.377 nan 8.180 nan 0.000 0.515 151 Y N -0.271 120.156 120.300 0.211 0.000 2.133 151 Y HA -0.258 4.291 4.550 -0.002 0.000 0.287 151 Y C 2.595 178.449 175.900 -0.077 0.000 1.134 151 Y CA 2.203 60.266 58.100 -0.061 0.000 1.133 151 Y CB -1.243 37.177 38.460 -0.066 0.000 0.987 151 Y HN -0.269 nan 8.280 nan 0.000 0.502 152 V N 1.075 121.080 119.914 0.151 0.000 2.278 152 V HA -0.392 3.727 4.120 -0.002 0.000 0.251 152 V C 2.413 178.525 176.094 0.030 0.000 1.062 152 V CA 2.601 64.952 62.300 0.086 0.000 1.038 152 V CB -0.725 31.139 31.823 0.068 0.000 0.646 152 V HN 0.485 nan 8.190 nan 0.000 0.447 153 R N 0.675 121.150 120.500 -0.040 0.000 2.057 153 R HA -0.162 4.177 4.340 -0.002 0.000 0.229 153 R C 2.320 178.533 176.300 -0.146 0.000 1.136 153 R CA 1.754 57.798 56.100 -0.093 0.000 0.952 153 R CB -0.627 29.602 30.300 -0.118 0.000 0.848 153 R HN 0.365 nan 8.270 nan 0.000 0.430 154 R N 0.620 120.926 120.500 -0.324 0.000 2.073 154 R HA -0.059 4.280 4.340 -0.002 0.000 0.234 154 R C 1.036 177.242 176.300 -0.156 0.000 1.134 154 R CA 1.517 57.382 56.100 -0.391 0.000 0.952 154 R CB -0.698 29.019 30.300 -0.971 0.000 0.850 154 R HN 0.343 nan 8.270 nan 0.000 0.433 155 F N 1.235 121.043 119.950 -0.237 0.000 2.695 155 F HA 0.250 4.776 4.527 -0.002 0.000 0.301 155 F C 1.716 177.588 175.800 0.121 0.000 1.182 155 F CA 0.267 58.251 58.000 -0.027 0.000 1.412 155 F CB 0.014 39.055 39.000 0.068 0.000 1.056 155 F HN 0.222 nan 8.300 nan 0.000 0.522 156 R N -1.268 119.351 120.500 0.198 0.000 2.492 156 R HA 0.097 4.436 4.340 -0.002 0.000 0.219 156 R C 1.176 177.613 176.300 0.229 0.000 0.886 156 R CA 0.203 56.433 56.100 0.217 0.000 1.003 156 R CB -0.295 30.038 30.300 0.055 0.000 1.345 156 R HN 0.112 nan 8.270 nan 0.000 0.631 157 Q N 1.048 120.895 119.800 0.078 0.000 2.488 157 Q HA 0.191 4.529 4.340 -0.002 0.000 0.211 157 Q C 0.701 176.707 176.000 0.010 0.000 0.967 157 Q CA 0.654 56.475 55.803 0.030 0.000 0.926 157 Q CB 0.270 28.984 28.738 -0.039 0.000 0.992 157 Q HN 0.307 nan 8.270 nan 0.000 0.506 158 L N 0.990 122.211 121.223 -0.003 0.000 2.955 158 L HA 0.254 4.593 4.340 -0.002 0.000 0.238 158 L C -0.799 175.786 176.870 -0.475 0.000 1.359 158 L CA -0.185 54.517 54.840 -0.229 0.000 1.214 158 L CB -0.205 41.635 42.059 -0.366 0.000 1.600 158 L HN 0.102 nan 8.230 nan 0.000 0.442 196 N N 1.571 120.251 118.700 -0.032 0.000 2.148 196 N HA -0.034 4.705 4.740 -0.002 0.000 0.186 196 N C 1.752 177.260 175.510 -0.004 0.000 1.031 196 N CA 1.314 54.353 53.050 -0.018 0.000 0.848 196 N CB -0.071 38.405 38.487 -0.018 0.000 1.005 196 N HN 0.311 nan 8.380 nan 0.000 0.427 197 Q N 0.277 120.073 119.800 -0.006 0.000 2.472 197 Q HA 0.036 4.375 4.340 -0.002 0.000 0.208 197 Q C 1.467 177.485 176.000 0.029 0.000 0.958 197 Q CA 0.207 56.016 55.803 0.010 0.000 0.932 197 Q CB 0.142 28.877 28.738 -0.005 0.000 1.007 197 Q HN 0.296 nan 8.270 nan 0.000 0.508 198 V N 1.027 120.948 119.914 0.011 0.000 2.270 198 V HA -0.285 3.833 4.120 -0.002 0.000 0.245 198 V C 1.742 177.906 176.094 0.117 0.000 1.043 198 V CA 2.094 64.417 62.300 0.039 0.000 1.014 198 V CB -0.642 31.183 31.823 0.004 0.000 0.645 198 V HN 0.468 nan 8.190 nan 0.000 0.447 199 N N 0.512 119.253 118.700 0.070 0.000 2.205 199 N HA -0.179 4.560 4.740 -0.002 0.000 0.186 199 N C 1.607 177.164 175.510 0.079 0.000 1.015 199 N CA 1.343 54.432 53.050 0.066 0.000 0.862 199 N CB -0.188 38.316 38.487 0.027 0.000 0.986 199 N HN 0.541 nan 8.380 nan 0.000 0.429 200 N N 0.438 119.191 118.700 0.088 0.000 2.188 200 N HA -0.144 4.595 4.740 -0.002 0.000 0.184 200 N C 1.517 177.104 175.510 0.130 0.000 1.018 200 N CA 0.754 53.855 53.050 0.085 0.000 0.858 200 N CB -0.352 38.180 38.487 0.075 0.000 0.989 200 N HN 0.233 nan 8.380 nan 0.000 0.426 201 F N 2.266 122.214 119.950 -0.003 0.000 2.084 201 F HA -0.019 4.507 4.527 -0.002 0.000 0.296 201 F C 2.198 178.000 175.800 0.003 0.000 1.111 201 F CA 1.040 59.038 58.000 -0.003 0.000 1.224 201 F CB -0.387 38.608 39.000 -0.009 0.000 0.991 201 F HN -0.126 nan 8.300 nan 0.000 0.471 202 L N -0.121 121.189 121.223 0.144 0.000 2.046 202 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 202 L C 2.117 178.963 176.870 -0.040 0.000 1.077 202 L CA 1.435 56.282 54.840 0.011 0.000 0.747 202 L CB -0.923 41.202 42.059 0.110 0.000 0.896 202 L HN 0.070 nan 8.230 nan 0.000 0.432 203 D N 0.130 120.530 120.400 0.000 0.000 2.123 203 D HA -0.170 4.468 4.640 -0.002 0.000 0.196 203 D C 2.247 178.528 176.300 -0.033 0.000 0.992 203 D CA 1.009 55.006 54.000 -0.005 0.000 0.833 203 D CB -0.038 40.768 40.800 0.010 0.000 0.954 203 D HN 0.117 nan 8.370 nan 0.000 0.455 204 K N 0.090 120.454 120.400 -0.061 0.000 2.057 204 K HA -0.052 4.267 4.320 -0.002 0.000 0.207 204 K C 2.179 178.717 176.600 -0.103 0.000 1.049 204 K CA 1.190 57.432 56.287 -0.076 0.000 0.931 204 K CB -0.731 31.711 32.500 -0.097 0.000 0.714 204 K HN 0.214 nan 8.250 nan 0.000 0.440 205 G N 2.052 110.750 108.800 -0.170 0.000 2.418 205 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.217 205 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.217 205 G C 1.532 176.389 174.900 -0.071 0.000 1.158 205 G CA 0.629 45.638 45.100 -0.152 0.000 0.771 205 G HN 0.287 nan 8.290 nan 0.000 0.545 206 K N 0.386 120.759 120.400 -0.045 0.000 2.057 206 K HA -0.088 4.231 4.320 -0.002 0.000 0.207 206 K C 2.413 179.013 176.600 -0.000 0.000 1.049 206 K CA 1.415 57.697 56.287 -0.007 0.000 0.931 206 K CB -0.174 32.333 32.500 0.012 0.000 0.714 206 K HN 0.362 nan 8.250 nan 0.000 0.440 207 E N 0.609 120.805 120.200 -0.006 0.000 2.077 207 E HA -0.173 4.175 4.350 -0.002 0.000 0.193 207 E C 2.043 178.645 176.600 0.003 0.000 0.989 207 E CA 1.120 57.522 56.400 0.003 0.000 0.800 207 E CB -0.093 29.607 29.700 0.000 0.000 0.746 207 E HN 0.342 nan 8.360 nan 0.000 0.452 208 A N 1.034 123.849 122.820 -0.010 0.000 1.877 208 A HA -0.173 4.146 4.320 -0.002 0.000 0.216 208 A C 2.160 179.747 177.584 0.004 0.000 1.186 208 A CA 1.168 53.202 52.037 -0.005 0.000 0.620 208 A CB -0.602 18.386 19.000 -0.020 0.000 0.822 208 A HN 0.269 nan 8.150 nan 0.000 0.443 209 L N -0.237 120.986 121.223 0.001 0.000 2.079 209 L HA -0.054 4.285 4.340 -0.002 0.000 0.210 209 L C 2.443 179.329 176.870 0.027 0.000 1.081 209 L CA 2.248 57.095 54.840 0.013 0.000 0.752 209 L CB -0.644 41.423 42.059 0.012 0.000 0.896 209 L HN 0.315 nan 8.230 nan 0.000 0.433 210 A N -1.652 121.185 122.820 0.028 0.000 2.119 210 A HA -0.050 4.269 4.320 -0.002 0.000 0.216 210 A C 0.883 178.490 177.584 0.038 0.000 1.152 210 A CA 0.548 52.608 52.037 0.038 0.000 0.708 210 A CB -0.602 18.421 19.000 0.039 0.000 0.805 210 A HN 0.481 nan 8.150 nan 0.000 0.460 211 D N 0.081 120.500 120.400 0.032 0.000 2.339 211 D HA 0.208 4.847 4.640 -0.002 0.000 0.241 211 D C -1.524 174.799 176.300 0.038 0.000 1.183 211 D CA -2.239 51.781 54.000 0.033 0.000 0.859 211 D CB 1.381 42.197 40.800 0.028 0.000 1.067 211 D HN 0.067 nan 8.370 nan 0.000 0.484 212 P HA -0.163 nan 4.420 nan 0.000 0.221 212 P C 0.662 177.999 177.300 0.060 0.000 1.145 212 P CA 1.024 64.154 63.100 0.051 0.000 0.795 212 P CB 0.407 32.137 31.700 0.050 0.000 0.775 213 K N -0.916 119.516 120.400 0.054 0.000 2.366 213 K HA 0.028 4.347 4.320 -0.002 0.000 0.198 213 K C 2.174 178.803 176.600 0.049 0.000 1.044 213 K CA 0.507 56.827 56.287 0.056 0.000 0.973 213 K CB 0.093 32.621 32.500 0.048 0.000 0.767 213 K HN 0.018 nan 8.250 nan 0.000 0.475 214 R N -0.129 120.395 120.500 0.041 0.000 2.221 214 R HA 0.192 4.531 4.340 -0.002 0.000 0.195 214 R C 0.055 176.371 176.300 0.027 0.000 0.956 214 R CA 0.452 56.572 56.100 0.033 0.000 1.064 214 R CB 0.881 31.195 30.300 0.024 0.000 1.049 214 R HN -0.112 nan 8.270 nan 0.000 0.534 215 V N 0.406 120.337 119.914 0.028 0.000 2.711 215 V HA 0.744 4.863 4.120 -0.002 0.000 0.304 215 V C -1.010 175.100 176.094 0.027 0.000 1.097 215 V CA -1.047 61.265 62.300 0.021 0.000 0.906 215 V CB 1.903 33.736 31.823 0.016 0.000 1.015 215 V HN 0.253 nan 8.190 nan 0.000 0.427 216 A N 3.210 126.041 122.820 0.018 0.000 2.604 216 A HA 1.048 5.367 4.320 -0.002 0.000 0.295 216 A C -0.833 176.738 177.584 -0.022 0.000 1.067 216 A CA -0.044 52.004 52.037 0.018 0.000 0.683 216 A CB 2.018 21.075 19.000 0.095 0.000 1.281 216 A HN 1.911 nan 8.150 nan 0.000 0.407 217 A N 0.399 123.173 122.820 -0.077 0.000 2.469 217 A HA 0.934 5.252 4.320 -0.002 0.000 0.299 217 A C -1.600 175.874 177.584 -0.183 0.000 1.098 217 A CA -0.433 51.535 52.037 -0.116 0.000 0.737 217 A CB 0.951 19.907 19.000 -0.073 0.000 1.312 217 A HN 0.998 nan 8.150 nan 0.000 0.414 218 F N 0.259 120.084 119.950 -0.208 0.000 2.551 218 F HA 0.572 5.098 4.527 -0.002 0.000 0.316 218 F C 0.065 175.886 175.800 0.035 0.000 1.089 218 F CA -0.616 57.372 58.000 -0.019 0.000 0.915 218 F CB 1.866 40.991 39.000 0.209 0.000 1.186 218 F HN 0.446 nan 8.300 nan 0.000 0.456 219 L N 2.915 124.152 121.223 0.024 0.000 2.418 219 L HA 0.644 4.983 4.340 -0.002 0.000 0.265 219 L C -0.648 176.253 176.870 0.052 0.000 1.143 219 L CA -0.836 53.996 54.840 -0.013 0.000 0.809 219 L CB 0.915 42.837 42.059 -0.227 0.000 1.124 219 L HN 0.245 nan 8.230 nan 0.000 0.456 220 V N 1.171 121.120 119.914 0.057 0.000 2.577 220 V HA 0.637 4.755 4.120 -0.002 0.000 0.303 220 V C -0.218 175.882 176.094 0.010 0.000 1.042 220 V CA -0.321 62.002 62.300 0.038 0.000 0.872 220 V CB 1.941 33.801 31.823 0.062 0.000 0.998 220 V HN 0.895 nan 8.190 nan 0.000 0.423 221 T N 2.443 116.987 114.554 -0.017 0.000 2.830 221 T HA 0.579 4.928 4.350 -0.002 0.000 0.322 221 T C -0.272 174.436 174.700 0.013 0.000 1.501 221 T CA 0.242 62.350 62.100 0.014 0.000 1.036 221 T CB 1.985 70.878 68.868 0.042 0.000 1.379 221 T HN 0.973 nan 8.240 nan 0.000 0.493 222 T N 0.449 115.022 114.554 0.032 0.000 2.849 222 T HA 0.687 5.036 4.350 -0.002 0.000 0.276 222 T C 1.526 176.260 174.700 0.055 0.000 0.971 222 T CA -0.036 62.081 62.100 0.028 0.000 0.949 222 T CB 0.735 69.616 68.868 0.021 0.000 1.093 222 T HN 0.809 nan 8.240 nan 0.000 0.545 223 A N -0.267 122.582 122.820 0.049 0.000 2.238 223 A HA 0.177 4.495 4.320 -0.002 0.000 0.208 223 A C 0.924 178.542 177.584 0.057 0.000 1.177 223 A CA 0.125 52.201 52.037 0.064 0.000 0.804 223 A CB -0.974 18.055 19.000 0.048 0.000 0.823 223 A HN 0.888 nan 8.150 nan 0.000 0.482 224 D N 0.394 120.821 120.400 0.046 0.000 2.472 224 D HA 0.071 4.710 4.640 -0.002 0.000 0.248 224 D C -1.605 174.723 176.300 0.046 0.000 1.174 224 D CA -1.585 52.437 54.000 0.037 0.000 0.883 224 D CB 0.912 41.730 40.800 0.030 0.000 1.149 224 D HN 0.037 nan 8.370 nan 0.000 0.488 225 P HA -0.115 nan 4.420 nan 0.000 0.219 225 P C 1.486 178.805 177.300 0.030 0.000 1.146 225 P CA 0.947 64.064 63.100 0.029 0.000 0.808 225 P CB 0.155 31.863 31.700 0.014 0.000 0.779 226 L N -0.736 120.503 121.223 0.027 0.000 2.093 226 L HA -0.134 4.205 4.340 -0.002 0.000 0.208 226 L C 2.344 179.239 176.870 0.041 0.000 1.085 226 L CA 1.455 56.310 54.840 0.024 0.000 0.755 226 L CB -0.871 41.197 42.059 0.015 0.000 0.904 226 L HN 0.037 nan 8.230 nan 0.000 0.435 227 E N -0.090 120.143 120.200 0.054 0.000 2.072 227 E HA -0.144 4.205 4.350 -0.002 0.000 0.190 227 E C 2.349 179.023 176.600 0.122 0.000 0.982 227 E CA 0.994 57.439 56.400 0.076 0.000 0.803 227 E CB -0.007 29.735 29.700 0.069 0.000 0.755 227 E HN 0.251 nan 8.360 nan 0.000 0.453 228 V N 1.232 121.226 119.914 0.134 0.000 2.287 228 V HA -0.227 3.892 4.120 -0.002 0.000 0.248 228 V C 2.359 178.536 176.094 0.139 0.000 1.053 228 V CA 1.552 63.970 62.300 0.198 0.000 1.027 228 V CB -0.383 31.514 31.823 0.122 0.000 0.646 228 V HN 0.168 nan 8.190 nan 0.000 0.447 229 V N -0.519 119.438 119.914 0.071 0.000 2.515 229 V HA -0.197 3.922 4.120 -0.002 0.000 0.250 229 V C 2.497 178.653 176.094 0.103 0.000 1.058 229 V CA 2.410 64.742 62.300 0.053 0.000 1.064 229 V CB 0.077 31.912 31.823 0.019 0.000 0.675 229 V HN 0.642 nan 8.190 nan 0.000 0.461 230 S N -0.591 115.169 115.700 0.101 0.000 2.368 230 S HA -0.151 4.317 4.470 -0.002 0.000 0.225 230 S C 1.845 176.564 174.600 0.197 0.000 1.030 230 S CA 1.571 59.838 58.200 0.112 0.000 0.999 230 S CB -0.074 63.175 63.200 0.082 0.000 0.844 230 S HN 0.460 nan 8.310 nan 0.000 0.459 231 V N 1.587 121.629 119.914 0.213 0.000 2.453 231 V HA -0.062 4.057 4.120 -0.002 0.000 0.247 231 V C 2.390 178.689 176.094 0.341 0.000 1.048 231 V CA 1.423 63.876 62.300 0.256 0.000 1.049 231 V CB -0.415 31.547 31.823 0.232 0.000 0.672 231 V HN 0.342 nan 8.190 nan 0.000 0.457 232 R N -1.426 119.278 120.500 0.340 0.000 2.092 232 R HA -0.183 4.156 4.340 -0.002 0.000 0.231 232 R C 2.258 178.630 176.300 0.120 0.000 1.119 232 R CA 1.959 58.249 56.100 0.316 0.000 0.970 232 R CB -0.433 29.923 30.300 0.093 0.000 0.864 232 R HN 0.628 nan 8.270 nan 0.000 0.440 233 Y N 0.803 121.091 120.300 -0.020 0.000 2.181 233 Y HA -0.213 4.336 4.550 -0.002 0.000 0.288 233 Y C 1.855 177.777 175.900 0.037 0.000 1.146 233 Y CA 1.238 59.287 58.100 -0.085 0.000 1.164 233 Y CB -0.031 38.464 38.460 0.058 0.000 0.982 233 Y HN -0.058 nan 8.280 nan 0.000 0.515 234 L N -0.743 120.679 121.223 0.332 0.000 2.083 234 L HA -0.223 4.116 4.340 -0.002 0.000 0.209 234 L C 2.106 179.118 176.870 0.237 0.000 1.083 234 L CA 1.478 56.485 54.840 0.279 0.000 0.752 234 L CB -1.761 40.451 42.059 0.255 0.000 0.899 234 L HN 0.565 nan 8.230 nan 0.000 0.433 235 W N 0.792 122.092 121.300 -0.001 0.000 2.333 235 W HA -0.142 4.517 4.660 -0.001 0.000 0.316 235 W C 2.348 178.794 176.519 -0.122 0.000 1.215 235 W CA 1.871 59.196 57.345 -0.033 0.000 1.278 235 W CB -1.052 28.400 29.460 -0.013 0.000 1.154 235 W HN 0.187 nan 8.180 nan 0.000 0.486 236 G N -0.479 108.163 108.800 -0.263 0.000 2.408 236 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.217 236 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.217 236 G C 1.650 176.590 174.900 0.065 0.000 1.150 236 G CA 1.259 46.089 45.100 -0.450 0.000 0.776 236 G HN 0.292 nan 8.290 nan 0.000 0.542 237 S N 1.043 116.811 115.700 0.114 0.000 2.382 237 S HA -0.000 4.469 4.470 -0.002 0.000 0.228 237 S C 2.771 177.443 174.600 0.120 0.000 1.027 237 S CA 1.115 59.408 58.200 0.154 0.000 0.991 237 S CB -0.309 62.974 63.200 0.139 0.000 0.823 237 S HN 0.573 nan 8.310 nan 0.000 0.469 238 A N 1.582 124.485 122.820 0.138 0.000 1.902 238 A HA -0.136 4.183 4.320 -0.002 0.000 0.217 238 A C 2.135 179.793 177.584 0.123 0.000 1.181 238 A CA 1.184 53.305 52.037 0.139 0.000 0.623 238 A CB -0.553 18.555 19.000 0.179 0.000 0.818 238 A HN 0.338 nan 8.150 nan 0.000 0.443 239 Q N -0.185 119.685 119.800 0.117 0.000 2.135 239 Q HA -0.199 4.140 4.340 -0.002 0.000 0.204 239 Q C 2.066 178.112 176.000 0.077 0.000 0.981 239 Q CA 1.409 57.273 55.803 0.102 0.000 0.856 239 Q CB -0.526 28.224 28.738 0.021 0.000 0.902 239 Q HN 0.684 nan 8.270 nan 0.000 0.425 240 Q N 0.145 119.983 119.800 0.064 0.000 2.226 240 Q HA -0.105 4.234 4.340 -0.002 0.000 0.204 240 Q C 2.021 178.040 176.000 0.033 0.000 0.975 240 Q CA 1.056 56.879 55.803 0.034 0.000 0.866 240 Q CB -0.056 28.685 28.738 0.005 0.000 0.915 240 Q HN 0.640 nan 8.270 nan 0.000 0.440 241 I N -4.800 115.799 120.570 0.049 0.000 3.883 241 I HA 0.366 4.535 4.170 -0.002 0.000 0.326 241 I C 0.961 177.111 176.117 0.055 0.000 1.283 241 I CA 0.604 61.930 61.300 0.044 0.000 1.161 241 I CB 0.256 38.284 38.000 0.046 0.000 1.012 241 I HN 0.100 nan 8.210 nan 0.000 0.421 242 G N 2.185 111.026 108.800 0.069 0.000 2.143 242 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.249 242 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.249 242 G C -0.150 174.796 174.900 0.076 0.000 0.981 242 G CA 0.220 45.364 45.100 0.074 0.000 0.665 242 G HN 0.441 nan 8.290 nan 0.000 0.528 243 L N 2.692 123.964 121.223 0.083 0.000 2.325 243 L HA 0.626 4.965 4.340 -0.002 0.000 0.284 243 L C 0.784 177.708 176.870 0.090 0.000 1.089 243 L CA -0.094 54.791 54.840 0.076 0.000 0.836 243 L CB 0.407 42.512 42.059 0.076 0.000 1.184 243 L HN 0.136 nan 8.230 nan 0.000 0.444 244 T N 6.516 121.110 114.554 0.066 0.000 2.902 244 T HA 0.231 4.579 4.350 -0.002 0.000 0.301 244 T C 0.218 174.919 174.700 0.002 0.000 1.012 244 T CA 0.135 62.270 62.100 0.058 0.000 1.151 244 T CB 0.131 69.017 68.868 0.031 0.000 0.946 244 T HN 0.310 nan 8.240 nan 0.000 0.542 245 I N 3.636 124.218 120.570 0.020 0.000 2.354 245 I HA 0.271 4.440 4.170 -0.002 0.000 0.286 245 I C 1.377 177.287 176.117 -0.346 0.000 1.007 245 I CA -0.365 60.844 61.300 -0.152 0.000 1.167 245 I CB 0.816 38.805 38.000 -0.019 0.000 1.320 245 I HN 0.877 nan 8.210 nan 0.000 0.458 246 G N 4.382 112.702 108.800 -0.800 0.000 2.623 246 G HA2 0.389 4.348 3.960 -0.002 0.000 0.214 246 G HA3 0.389 4.348 3.960 -0.002 0.000 0.214 246 G C 0.644 175.043 174.900 -0.834 0.000 1.138 246 G CA 0.647 45.198 45.100 -0.915 0.000 0.794 246 G HN 0.802 nan 8.290 nan 0.000 0.535 247 G N -1.919 106.312 108.800 -0.947 0.000 2.321 247 G HA2 0.416 4.375 3.960 -0.002 0.000 0.296 247 G HA3 0.416 4.375 3.960 -0.002 0.000 0.296 247 G C -2.124 172.645 174.900 -0.219 0.000 1.287 247 G CA -0.222 44.691 45.100 -0.312 0.000 0.846 247 G HN 0.514 nan 8.290 nan 0.000 0.508 248 V N 0.880 120.710 119.914 -0.140 0.000 2.588 248 V HA 0.545 4.664 4.120 -0.002 0.000 0.304 248 V C -0.636 175.414 176.094 -0.073 0.000 1.042 248 V CA -0.844 61.301 62.300 -0.258 0.000 0.877 248 V CB 1.654 33.034 31.823 -0.739 0.000 0.996 248 V HN 0.619 nan 8.190 nan 0.000 0.425 249 I N 4.011 124.582 120.570 0.003 0.000 2.312 249 I HA 0.398 4.567 4.170 -0.002 0.000 0.290 249 I C 0.138 176.224 176.117 -0.051 0.000 1.008 249 I CA -0.248 61.058 61.300 0.011 0.000 1.226 249 I CB 1.281 39.320 38.000 0.066 0.000 1.371 249 I HN 0.758 nan 8.210 nan 0.000 0.468 250 Q N 6.399 126.165 119.800 -0.058 0.000 2.303 250 Q HA 0.572 4.911 4.340 -0.002 0.000 0.257 250 Q C -0.869 175.113 176.000 -0.030 0.000 0.941 250 Q CA -0.517 55.258 55.803 -0.048 0.000 0.931 250 Q CB 1.617 30.333 28.738 -0.036 0.000 1.215 250 Q HN 0.604 nan 8.270 nan 0.000 0.437 251 V N 1.001 120.901 119.914 -0.024 0.000 2.994 251 V HA 0.683 4.802 4.120 -0.002 0.000 0.318 251 V C 0.082 176.165 176.094 -0.019 0.000 1.085 251 V CA -0.829 61.455 62.300 -0.026 0.000 0.998 251 V CB 1.425 33.229 31.823 -0.031 0.000 1.063 251 V HN 0.872 nan 8.190 nan 0.000 0.447 252 S N 1.743 117.428 115.700 -0.024 0.000 2.579 252 S HA 0.708 5.177 4.470 -0.002 0.000 0.275 252 S C 0.167 174.758 174.600 -0.016 0.000 1.345 252 S CA 0.254 58.442 58.200 -0.020 0.000 1.031 252 S CB 0.653 63.837 63.200 -0.028 0.000 0.892 252 S HN 2.388 nan 8.310 nan 0.000 0.529 253 S N 0.892 116.585 115.700 -0.010 0.000 2.683 253 S HA 0.342 4.811 4.470 -0.002 0.000 0.269 253 S C -0.111 174.485 174.600 -0.006 0.000 1.165 253 S CA -0.846 57.349 58.200 -0.007 0.000 0.840 253 S CB 0.754 63.954 63.200 0.000 0.000 1.169 253 S HN 0.526 nan 8.310 nan 0.000 0.490 254 Q N 0.798 120.595 119.800 -0.004 0.000 2.472 254 Q HA 0.161 4.500 4.340 -0.002 0.000 0.208 254 Q C 0.612 176.612 176.000 0.001 0.000 0.958 254 Q CA 0.937 56.737 55.803 -0.004 0.000 0.932 254 Q CB -0.094 28.641 28.738 -0.004 0.000 1.007 254 Q HN 0.758 nan 8.270 nan 0.000 0.508 255 T N 0.048 114.605 114.554 0.005 0.000 2.771 255 T HA 0.362 4.711 4.350 -0.002 0.000 0.281 255 T C -0.797 173.910 174.700 0.012 0.000 0.982 255 T CA -0.500 61.606 62.100 0.009 0.000 0.978 255 T CB 1.340 70.216 68.868 0.014 0.000 0.930 255 T HN 0.049 nan 8.240 nan 0.000 0.447 256 E N 2.616 122.823 120.200 0.012 0.000 2.232 256 E HA 0.758 5.107 4.350 -0.002 0.000 0.264 256 E C -0.201 176.411 176.600 0.020 0.000 0.973 256 E CA -0.681 55.727 56.400 0.014 0.000 0.849 256 E CB 1.470 31.175 29.700 0.009 0.000 1.198 256 E HN 1.024 nan 8.360 nan 0.000 0.407 257 G N 1.817 110.632 108.800 0.025 0.000 2.376 257 G HA2 0.103 4.062 3.960 -0.002 0.000 0.302 257 G HA3 0.103 4.062 3.960 -0.002 0.000 0.302 257 G C -1.895 173.031 174.900 0.043 0.000 1.586 257 G CA -0.873 44.246 45.100 0.032 0.000 0.907 257 G HN 0.485 nan 8.290 nan 0.000 0.655 258 D N 0.482 120.908 120.400 0.044 0.000 2.280 258 D HA 0.449 5.088 4.640 -0.002 0.000 0.243 258 D C 0.748 177.097 176.300 0.081 0.000 1.129 258 D CA -0.613 53.420 54.000 0.055 0.000 0.848 258 D CB 1.606 42.433 40.800 0.044 0.000 1.107 258 D HN 0.066 nan 8.370 nan 0.000 0.471 259 L N 3.033 124.329 121.223 0.121 0.000 2.607 259 L HA 0.124 4.462 4.340 -0.002 0.000 0.228 259 L C 2.206 179.236 176.870 0.267 0.000 1.123 259 L CA 0.416 55.385 54.840 0.214 0.000 0.890 259 L CB -0.757 41.492 42.059 0.316 0.000 1.103 259 L HN 0.351 nan 8.230 nan 0.000 0.468 260 S N 0.707 116.510 115.700 0.173 0.000 2.368 260 S HA -0.286 4.183 4.470 -0.002 0.000 0.226 260 S C 2.149 176.843 174.600 0.156 0.000 1.044 260 S CA 1.646 59.943 58.200 0.161 0.000 1.062 260 S CB -0.295 62.964 63.200 0.099 0.000 0.931 260 S HN 0.531 nan 8.310 nan 0.000 0.440 261 A N 1.129 124.009 122.820 0.100 0.000 2.121 261 A HA -0.072 4.246 4.320 -0.002 0.000 0.218 261 A C 1.879 179.477 177.584 0.024 0.000 1.154 261 A CA 0.980 53.056 52.037 0.065 0.000 0.679 261 A CB -0.266 18.756 19.000 0.037 0.000 0.795 261 A HN 0.447 nan 8.150 nan 0.000 0.458 262 E N -1.554 118.634 120.200 -0.021 0.000 2.442 262 E HA 0.031 4.380 4.350 -0.002 0.000 0.195 262 E C -0.115 176.169 176.600 -0.526 0.000 1.030 262 E CA 0.513 56.738 56.400 -0.292 0.000 0.869 262 E CB 0.008 29.449 29.700 -0.431 0.000 0.857 262 E HN 0.749 nan 8.360 nan 0.000 0.505 263 F N 0.367 120.399 119.950 0.137 0.000 2.772 263 F HA 0.151 4.677 4.527 -0.002 0.000 0.316 263 F C 0.536 176.483 175.800 0.245 0.000 1.114 263 F CA -0.351 57.746 58.000 0.162 0.000 1.191 263 F CB 0.416 39.366 39.000 -0.084 0.000 1.065 263 F HN -0.324 nan 8.300 nan 0.000 0.534 264 T N 4.403 119.157 114.554 0.334 0.000 2.933 264 T HA -0.003 4.346 4.350 -0.002 0.000 0.306 264 T C -1.420 173.533 174.700 0.421 0.000 1.045 264 T CA -0.289 61.983 62.100 0.287 0.000 1.143 264 T CB 0.543 69.525 68.868 0.190 0.000 1.003 264 T HN 0.081 nan 8.240 nan 0.000 0.540 265 P HA 0.260 nan 4.420 nan 0.000 0.254 265 P C -0.436 176.970 177.300 0.176 0.000 1.620 265 P CA -0.307 62.923 63.100 0.217 0.000 1.050 265 P CB 0.203 31.998 31.700 0.159 0.000 1.539 266 L N 0.411 121.755 121.223 0.201 0.000 2.418 266 L HA 0.226 4.564 4.340 -0.002 0.000 0.265 266 L C 0.873 177.769 176.870 0.043 0.000 1.143 266 L CA 0.285 55.163 54.840 0.064 0.000 0.809 266 L CB 0.572 42.571 42.059 -0.100 0.000 1.124 266 L HN -0.106 nan 8.230 nan 0.000 0.456 267 S N 1.200 116.909 115.700 0.015 0.000 2.523 267 S HA 0.433 4.902 4.470 -0.002 0.000 0.275 267 S C -0.302 174.289 174.600 -0.016 0.000 1.281 267 S CA -0.580 57.633 58.200 0.020 0.000 1.050 267 S CB 0.954 64.173 63.200 0.032 0.000 0.937 267 S HN 0.306 nan 8.310 nan 0.000 0.492 268 V N 3.966 123.871 119.914 -0.014 0.000 2.398 268 V HA 0.387 4.506 4.120 -0.002 0.000 0.286 268 V C 0.119 176.194 176.094 -0.031 0.000 1.026 268 V CA -0.479 61.787 62.300 -0.057 0.000 0.868 268 V CB 1.649 33.455 31.823 -0.029 0.000 0.982 268 V HN 0.897 nan 8.190 nan 0.000 0.443 269 T N 4.604 119.135 114.554 -0.039 0.000 2.791 269 T HA 0.437 4.786 4.350 -0.002 0.000 0.288 269 T C -0.222 174.455 174.700 -0.039 0.000 0.999 269 T CA -0.347 61.730 62.100 -0.039 0.000 0.952 269 T CB 1.402 70.235 68.868 -0.057 0.000 0.938 269 T HN 0.323 nan 8.240 nan 0.000 0.444 270 V N 5.014 124.909 119.914 -0.032 0.000 2.488 270 V HA 0.495 4.614 4.120 -0.002 0.000 0.277 270 V C 0.456 176.530 176.094 -0.034 0.000 1.046 270 V CA -0.475 61.808 62.300 -0.028 0.000 0.986 270 V CB 0.790 32.602 31.823 -0.017 0.000 0.989 270 V HN 0.766 nan 8.190 nan 0.000 0.475 271 V N 3.936 123.829 119.914 -0.035 0.000 2.914 271 V HA 0.817 4.936 4.120 -0.002 0.000 0.314 271 V C -2.483 173.588 176.094 -0.038 0.000 1.084 271 V CA -2.011 60.267 62.300 -0.037 0.000 0.963 271 V CB 2.058 33.858 31.823 -0.039 0.000 1.025 271 V HN 0.707 nan 8.190 nan 0.000 0.432 272 P HA 0.438 nan 4.420 nan 0.000 0.278 272 P C -1.039 176.221 177.300 -0.066 0.000 1.266 272 P CA -0.180 62.891 63.100 -0.050 0.000 0.807 272 P CB 0.861 32.532 31.700 -0.049 0.000 1.094 273 D N -0.631 119.721 120.400 -0.081 0.000 2.411 273 D HA 0.260 4.899 4.640 -0.002 0.000 0.251 273 D C -0.251 175.950 176.300 -0.165 0.000 1.201 273 D CA -0.151 53.784 54.000 -0.110 0.000 0.996 273 D CB 0.520 41.259 40.800 -0.102 0.000 1.101 273 D HN 0.011 nan 8.370 nan 0.000 0.504 274 V N 0.408 120.175 119.914 -0.244 0.000 2.357 274 V HA 0.434 4.553 4.120 -0.002 0.000 0.284 274 V C 0.350 176.224 176.094 -0.367 0.000 1.018 274 V CA -0.533 61.518 62.300 -0.414 0.000 0.841 274 V CB 1.212 32.573 31.823 -0.770 0.000 0.991 274 V HN 0.716 nan 8.190 nan 0.000 0.437 275 T N 1.528 115.897 114.554 -0.309 0.000 2.893 275 T HA 0.630 4.978 4.350 -0.002 0.000 0.291 275 T C -0.012 174.556 174.700 -0.221 0.000 1.028 275 T CA -0.604 61.358 62.100 -0.230 0.000 0.995 275 T CB 1.639 70.417 68.868 -0.151 0.000 1.051 275 T HN 0.480 nan 8.240 nan 0.000 0.470 276 K N 1.344 121.642 120.400 -0.171 0.000 3.209 276 K HA -0.139 4.180 4.320 -0.002 0.000 0.289 276 K C 1.032 177.545 176.600 -0.144 0.000 1.191 276 K CA 1.664 57.876 56.287 -0.126 0.000 0.851 276 K CB -1.720 30.724 32.500 -0.095 0.000 1.242 276 K HN 1.909 nan 8.250 nan 0.000 0.480 277 G N 0.200 108.853 108.800 -0.245 0.000 2.168 277 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.257 277 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.257 277 G C -0.361 174.370 174.900 -0.281 0.000 0.997 277 G CA 0.312 45.257 45.100 -0.259 0.000 0.708 277 G HN 0.529 nan 8.290 nan 0.000 0.520 278 D N -0.515 119.696 120.400 -0.315 0.000 2.441 278 D HA 0.409 5.048 4.640 -0.002 0.000 0.221 278 D C 0.977 177.128 176.300 -0.249 0.000 1.156 278 D CA -0.974 52.924 54.000 -0.171 0.000 0.896 278 D CB -0.112 40.620 40.800 -0.113 0.000 1.028 278 D HN 0.314 nan 8.370 nan 0.000 0.509 279 W N 2.122 123.404 121.300 -0.030 0.000 2.905 279 W HA 0.032 4.691 4.660 -0.002 0.000 0.251 279 W C 2.089 178.588 176.519 -0.033 0.000 1.305 279 W CA -0.314 57.011 57.345 -0.035 0.000 1.465 279 W CB 0.091 29.530 29.460 -0.035 0.000 1.122 279 W HN 0.409 nan 8.180 nan 0.000 0.659 280 Q N 1.084 120.972 119.800 0.146 0.000 2.061 280 Q HA -0.170 4.168 4.340 -0.002 0.000 0.204 280 Q C -0.578 175.449 176.000 0.045 0.000 0.984 280 Q CA 2.139 57.994 55.803 0.087 0.000 0.846 280 Q CB -1.535 27.234 28.738 0.051 0.000 0.902 280 Q HN 0.072 nan 8.270 nan 0.000 0.421 281 P HA -0.143 nan 4.420 nan 0.000 0.216 281 P C 1.310 178.610 177.300 -0.001 0.000 1.153 281 P CA 0.901 63.996 63.100 -0.008 0.000 0.848 281 P CB -0.107 31.573 31.700 -0.033 0.000 0.787 282 L N -0.737 120.492 121.223 0.011 0.000 1.989 282 L HA -0.185 4.154 4.340 -0.002 0.000 0.211 282 L C 2.245 179.143 176.870 0.048 0.000 1.071 282 L CA 1.870 56.727 54.840 0.029 0.000 0.749 282 L CB -0.752 41.349 42.059 0.070 0.000 0.890 282 L HN -0.074 nan 8.230 nan 0.000 0.431 283 I N 0.122 120.745 120.570 0.088 0.000 2.194 283 I HA -0.366 3.803 4.170 -0.002 0.000 0.246 283 I C 1.924 178.052 176.117 0.018 0.000 1.093 283 I CA 1.580 62.920 61.300 0.066 0.000 1.355 283 I CB -0.430 37.618 38.000 0.080 0.000 1.046 283 I HN 0.337 nan 8.210 nan 0.000 0.413 284 D N 0.687 121.094 120.400 0.011 0.000 2.312 284 D HA -0.050 4.589 4.640 -0.002 0.000 0.211 284 D C 1.922 178.203 176.300 -0.033 0.000 0.964 284 D CA 1.128 55.121 54.000 -0.011 0.000 0.877 284 D CB 0.064 40.859 40.800 -0.007 0.000 0.924 284 D HN 0.372 nan 8.370 nan 0.000 0.515 285 A N 0.018 122.817 122.820 -0.035 0.000 2.267 285 A HA 0.171 4.490 4.320 -0.002 0.000 0.213 285 A C 1.058 178.585 177.584 -0.094 0.000 1.192 285 A CA -0.216 51.788 52.037 -0.055 0.000 0.851 285 A CB -0.064 18.911 19.000 -0.043 0.000 0.881 285 A HN 0.106 nan 8.150 nan 0.000 0.494 286 L N 1.834 122.990 121.223 -0.112 0.000 2.461 286 L HA 0.184 4.523 4.340 -0.002 0.000 0.272 286 L C -1.583 175.065 176.870 -0.371 0.000 1.197 286 L CA -1.445 53.258 54.840 -0.229 0.000 0.836 286 L CB 0.213 42.165 42.059 -0.178 0.000 1.105 286 L HN 0.233 nan 8.230 nan 0.000 0.477 287 P HA 0.045 nan 4.420 nan 0.000 0.282 287 P C -1.008 175.877 177.300 -0.692 0.000 1.287 287 P CA -0.630 62.163 63.100 -0.512 0.000 0.792 287 P CB 0.575 32.032 31.700 -0.405 0.000 1.163 288 N N 0.279 118.754 118.700 -0.376 0.000 2.482 288 N HA 0.072 4.811 4.740 -0.002 0.000 0.242 288 N C 0.847 176.253 175.510 -0.173 0.000 1.100 288 N CA -0.170 52.736 53.050 -0.239 0.000 0.946 288 N CB -0.697 37.740 38.487 -0.082 0.000 1.227 288 N HN 0.206 nan 8.380 nan 0.000 0.508 289 F N 1.865 121.754 119.950 -0.102 0.000 2.091 289 F HA -0.249 4.276 4.527 -0.002 0.000 0.299 289 F C 2.318 178.204 175.800 0.143 0.000 1.103 289 F CA 0.936 58.857 58.000 -0.133 0.000 1.228 289 F CB -0.285 38.516 39.000 -0.332 0.000 0.984 289 F HN 0.272 nan 8.300 nan 0.000 0.477 290 V N -0.029 120.055 119.914 0.283 0.000 2.287 290 V HA -0.302 3.817 4.120 -0.002 0.000 0.248 290 V C 2.364 178.560 176.094 0.169 0.000 1.053 290 V CA 2.283 64.705 62.300 0.202 0.000 1.027 290 V CB -0.570 31.333 31.823 0.133 0.000 0.646 290 V HN 0.249 nan 8.190 nan 0.000 0.447 291 E N 0.033 120.310 120.200 0.128 0.000 2.106 291 E HA -0.205 4.144 4.350 -0.002 0.000 0.192 291 E C 2.244 178.916 176.600 0.119 0.000 0.984 291 E CA 1.435 57.893 56.400 0.097 0.000 0.806 291 E CB -0.251 29.483 29.700 0.057 0.000 0.750 291 E HN 0.644 nan 8.360 nan 0.000 0.458 292 Q N -0.535 119.373 119.800 0.180 0.000 2.119 292 Q HA -0.064 4.275 4.340 -0.002 0.000 0.201 292 Q C 2.181 178.276 176.000 0.158 0.000 0.972 292 Q CA 1.259 57.180 55.803 0.196 0.000 0.847 292 Q CB -0.182 28.752 28.738 0.325 0.000 0.903 292 Q HN 0.375 nan 8.270 nan 0.000 0.433 293 A N 1.532 124.494 122.820 0.237 0.000 1.902 293 A HA -0.232 4.087 4.320 -0.002 0.000 0.217 293 A C 1.792 179.420 177.584 0.073 0.000 1.181 293 A CA 1.533 53.639 52.037 0.115 0.000 0.623 293 A CB -0.401 18.711 19.000 0.187 0.000 0.818 293 A HN 0.347 nan 8.150 nan 0.000 0.443 294 E N -0.434 119.818 120.200 0.088 0.000 2.204 294 E HA -0.190 4.159 4.350 -0.002 0.000 0.194 294 E C 1.940 178.566 176.600 0.045 0.000 0.989 294 E CA 1.209 57.646 56.400 0.061 0.000 0.824 294 E CB -0.146 29.591 29.700 0.062 0.000 0.756 294 E HN 0.755 nan 8.360 nan 0.000 0.477 295 Q N 0.159 119.987 119.800 0.046 0.000 2.392 295 Q HA 0.177 4.516 4.340 -0.002 0.000 0.203 295 Q C 0.428 176.438 176.000 0.017 0.000 0.917 295 Q CA -0.180 55.642 55.803 0.032 0.000 0.939 295 Q CB 0.593 29.355 28.738 0.038 0.000 1.063 295 Q HN 0.082 nan 8.270 nan 0.000 0.516 296 A N 2.205 125.031 122.820 0.010 0.000 2.386 296 A HA 0.307 4.626 4.320 -0.002 0.000 0.246 296 A C -2.177 175.383 177.584 -0.040 0.000 1.089 296 A CA -1.064 50.967 52.037 -0.010 0.000 0.790 296 A CB -0.237 18.751 19.000 -0.020 0.000 1.042 296 A HN -0.034 nan 8.150 nan 0.000 0.497 297 P HA 0.113 nan 4.420 nan 0.000 0.268 297 P C -0.684 176.546 177.300 -0.115 0.000 1.208 297 P CA 0.098 63.029 63.100 -0.282 0.000 0.777 297 P CB 0.353 31.430 31.700 -1.039 0.000 0.875 298 K N 3.612 124.000 120.400 -0.020 0.000 2.201 298 K HA 0.237 4.556 4.320 -0.002 0.000 0.278 298 K C -1.918 174.769 176.600 0.145 0.000 1.027 298 K CA -2.024 54.304 56.287 0.068 0.000 0.909 298 K CB 0.181 32.726 32.500 0.075 0.000 1.062 298 K HN 0.203 nan 8.250 nan 0.000 0.465 299 P HA -0.054 nan 4.420 nan 0.000 0.216 299 P C 0.108 177.519 177.300 0.185 0.000 1.150 299 P CA 1.076 64.293 63.100 0.197 0.000 0.837 299 P CB 0.371 32.157 31.700 0.143 0.000 0.786 300 I N -1.888 118.771 120.570 0.148 0.000 2.775 300 I HA 0.404 4.573 4.170 -0.002 0.000 0.295 300 I C -1.522 174.658 176.117 0.105 0.000 1.287 300 I CA -0.727 60.651 61.300 0.131 0.000 1.029 300 I CB 2.268 40.325 38.000 0.095 0.000 1.282 300 I HN -0.187 nan 8.210 nan 0.000 0.426 301 T N 5.072 119.684 114.554 0.096 0.000 2.909 301 T HA 0.649 4.998 4.350 -0.002 0.000 0.299 301 T C -0.816 173.911 174.700 0.045 0.000 1.073 301 T CA -0.675 61.461 62.100 0.059 0.000 0.999 301 T CB 1.764 70.657 68.868 0.041 0.000 1.098 301 T HN 0.419 nan 8.240 nan 0.000 0.477 302 I N 2.312 122.899 120.570 0.028 0.000 2.389 302 I HA 0.338 4.507 4.170 -0.002 0.000 0.288 302 I C -0.688 175.432 176.117 0.006 0.000 0.999 302 I CA -0.733 60.574 61.300 0.011 0.000 1.129 302 I CB 1.725 39.720 38.000 -0.007 0.000 1.288 302 I HN 0.711 nan 8.210 nan 0.000 0.444 303 D N 4.978 125.383 120.400 0.008 0.000 2.428 303 D HA 0.098 4.737 4.640 -0.002 0.000 0.221 303 D C 1.211 177.515 176.300 0.006 0.000 1.123 303 D CA -0.285 53.724 54.000 0.016 0.000 0.869 303 D CB 1.364 42.176 40.800 0.020 0.000 1.032 303 D HN 0.681 nan 8.370 nan 0.000 0.506 304 T N 0.989 115.550 114.554 0.013 0.000 3.023 304 T HA -0.166 4.183 4.350 -0.002 0.000 0.266 304 T C 1.675 176.386 174.700 0.018 0.000 1.093 304 T CA 1.039 63.136 62.100 -0.006 0.000 1.129 304 T CB -0.241 68.624 68.868 -0.004 0.000 0.899 304 T HN 0.465 nan 8.240 nan 0.000 0.491 305 H N 2.217 121.271 119.070 -0.025 0.000 2.333 305 H HA 0.176 4.731 4.556 -0.002 0.000 0.302 305 H C 1.814 177.131 175.328 -0.019 0.000 1.075 305 H CA 1.550 57.585 56.048 -0.021 0.000 1.348 305 H CB -0.292 29.461 29.762 -0.016 0.000 1.393 305 H HN 0.260 nan 8.280 nan 0.000 0.509 306 N N 0.883 119.472 118.700 -0.185 0.000 2.398 306 N HA 0.014 4.752 4.740 -0.002 0.000 0.188 306 N C -0.376 175.075 175.510 -0.099 0.000 1.122 306 N CA 0.299 53.226 53.050 -0.205 0.000 0.866 306 N CB 0.268 38.708 38.487 -0.079 0.000 0.970 306 N HN 0.307 nan 8.380 nan 0.000 0.462 307 R N 0.882 121.342 120.500 -0.066 0.000 3.152 307 R HA -0.177 4.162 4.340 -0.002 0.000 0.252 307 R C -0.770 175.607 176.300 0.128 0.000 0.930 307 R CA 0.572 56.663 56.100 -0.015 0.000 0.642 307 R CB -1.890 28.407 30.300 -0.005 0.000 1.205 307 R HN 0.426 nan 8.270 nan 0.000 0.452 308 Q N -0.381 119.477 119.800 0.096 0.000 2.416 308 Q HA 0.618 4.957 4.340 -0.002 0.000 0.281 308 Q C -0.910 175.167 176.000 0.128 0.000 1.067 308 Q CA -1.015 54.890 55.803 0.169 0.000 0.809 308 Q CB 3.353 32.134 28.738 0.071 0.000 1.418 308 Q HN 0.055 nan 8.270 nan 0.000 0.411 309 V N 1.735 121.760 119.914 0.186 0.000 2.459 309 V HA 0.512 4.631 4.120 -0.002 0.000 0.295 309 V C -0.626 175.516 176.094 0.081 0.000 1.029 309 V CA -0.605 61.768 62.300 0.121 0.000 0.874 309 V CB 1.688 33.608 31.823 0.162 0.000 0.985 309 V HN 0.596 nan 8.190 nan 0.000 0.438 310 R N 5.107 125.653 120.500 0.076 0.000 2.360 310 R HA 0.666 5.005 4.340 -0.002 0.000 0.318 310 R C -1.435 174.971 176.300 0.177 0.000 0.950 310 R CA -0.548 55.612 56.100 0.101 0.000 0.837 310 R CB 1.602 31.937 30.300 0.058 0.000 1.165 310 R HN 0.563 nan 8.270 nan 0.000 0.458 311 L N 3.741 125.063 121.223 0.165 0.000 2.305 311 L HA 0.428 4.767 4.340 -0.002 0.000 0.284 311 L C -0.493 176.485 176.870 0.180 0.000 1.013 311 L CA -0.897 54.033 54.840 0.150 0.000 0.819 311 L CB 1.088 43.163 42.059 0.027 0.000 1.227 311 L HN 0.441 nan 8.230 nan 0.000 0.417 312 F N 5.190 125.124 119.950 -0.027 0.000 2.471 312 F HA 0.327 4.852 4.527 -0.002 0.000 0.365 312 F C -0.111 175.530 175.800 -0.263 0.000 1.095 312 F CA -0.297 57.473 58.000 -0.383 0.000 1.174 312 F CB 0.254 38.999 39.000 -0.425 0.000 1.105 312 F HN 0.296 nan 8.300 nan 0.000 0.535 313 L N 9.102 129.917 121.223 -0.679 0.000 2.725 313 L HA 0.262 4.601 4.340 -0.002 0.000 0.270 313 L C -2.310 174.178 176.870 -0.635 0.000 1.422 313 L CA -1.670 52.926 54.840 -0.406 0.000 0.770 313 L CB 0.774 42.935 42.059 0.170 0.000 1.081 313 L HN 0.423 nan 8.230 nan 0.000 0.527 314 P HA 0.090 nan 4.420 nan 0.000 0.269 314 P C 0.880 177.547 177.300 -1.054 0.000 1.215 314 P CA 0.922 63.276 63.100 -1.243 0.000 0.780 314 P CB 1.279 31.751 31.700 -2.046 0.000 0.898 315 G N 0.159 108.487 108.800 -0.787 0.000 2.176 315 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.253 315 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.253 315 G C -0.375 174.031 174.900 -0.824 0.000 0.979 315 G CA -0.247 44.410 45.100 -0.738 0.000 0.641 315 G HN 0.423 nan 8.290 nan 0.000 0.530 316 F N 0.500 120.222 119.950 -0.380 0.000 2.576 316 F HA 0.683 5.209 4.527 -0.002 0.000 0.313 316 F C -0.061 175.360 175.800 -0.632 0.000 1.078 316 F CA -1.931 55.858 58.000 -0.352 0.000 0.921 316 F CB 1.660 40.534 39.000 -0.209 0.000 1.232 316 F HN -0.126 nan 8.300 nan 0.000 0.459 317 D N 0.767 121.061 120.400 -0.177 0.000 2.332 317 D HA 0.210 4.849 4.640 -0.002 0.000 0.252 317 D C 1.062 177.327 176.300 -0.058 0.000 1.050 317 D CA -0.321 53.514 54.000 -0.275 0.000 0.970 317 D CB 1.688 42.421 40.800 -0.111 0.000 1.141 317 D HN 0.259 nan 8.370 nan 0.000 0.485 318 K N 0.887 121.313 120.400 0.044 0.000 2.103 318 K HA -0.138 4.181 4.320 -0.002 0.000 0.207 318 K C 1.445 178.107 176.600 0.105 0.000 1.048 318 K CA 1.101 57.526 56.287 0.231 0.000 0.930 318 K CB 0.080 32.685 32.500 0.175 0.000 0.716 318 K HN 0.168 nan 8.250 nan 0.000 0.444 319 K N 1.191 121.617 120.400 0.043 0.000 2.209 319 K HA -0.108 4.211 4.320 -0.002 0.000 0.204 319 K C 1.567 178.173 176.600 0.011 0.000 1.048 319 K CA 1.224 57.523 56.287 0.020 0.000 0.940 319 K CB 0.097 32.602 32.500 0.009 0.000 0.729 319 K HN 0.348 nan 8.250 nan 0.000 0.451 320 Q N -0.296 119.513 119.800 0.015 0.000 2.319 320 Q HA 0.113 4.452 4.340 -0.002 0.000 0.202 320 Q C -0.458 175.472 176.000 -0.116 0.000 0.896 320 Q CA -0.114 55.672 55.803 -0.027 0.000 0.942 320 Q CB 1.052 29.805 28.738 0.024 0.000 1.083 320 Q HN -0.117 nan 8.270 nan 0.000 0.510 321 V N 1.397 121.288 119.914 -0.039 0.000 2.409 321 V HA 0.299 4.418 4.120 -0.002 0.000 0.291 321 V C -0.437 175.621 176.094 -0.060 0.000 1.020 321 V CA -0.810 61.447 62.300 -0.072 0.000 0.848 321 V CB 1.799 33.653 31.823 0.051 0.000 0.990 321 V HN 0.006 nan 8.190 nan 0.000 0.430 322 K N 4.991 125.337 120.400 -0.091 0.000 2.221 322 K HA 0.755 5.074 4.320 -0.002 0.000 0.258 322 K C -1.493 175.059 176.600 -0.080 0.000 0.944 322 K CA -0.663 55.580 56.287 -0.074 0.000 0.823 322 K CB 1.517 33.977 32.500 -0.068 0.000 1.113 322 K HN 0.602 nan 8.250 nan 0.000 0.431 323 L N 2.659 123.834 121.223 -0.080 0.000 2.346 323 L HA 0.499 4.838 4.340 -0.002 0.000 0.276 323 L C -0.596 176.218 176.870 -0.093 0.000 1.006 323 L CA -0.840 53.949 54.840 -0.085 0.000 0.817 323 L CB 2.284 44.283 42.059 -0.101 0.000 1.272 323 L HN 0.705 nan 8.230 nan 0.000 0.421 324 T N 1.855 116.356 114.554 -0.088 0.000 2.916 324 T HA 0.351 4.700 4.350 -0.002 0.000 0.298 324 T C -1.038 173.578 174.700 -0.140 0.000 1.031 324 T CA -0.573 61.443 62.100 -0.141 0.000 0.993 324 T CB 2.250 71.072 68.868 -0.077 0.000 1.045 324 T HN 0.522 nan 8.240 nan 0.000 0.454 325 Q N 2.544 122.192 119.800 -0.253 0.000 2.303 325 Q HA 0.441 4.780 4.340 -0.002 0.000 0.267 325 Q C -1.928 173.932 176.000 -0.234 0.000 1.011 325 Q CA -0.632 55.085 55.803 -0.143 0.000 0.740 325 Q CB 1.162 29.853 28.738 -0.078 0.000 1.250 325 Q HN 0.767 nan 8.270 nan 0.000 0.458 326 Y N 2.908 123.228 120.300 0.032 0.000 2.338 326 Y HA 0.460 5.009 4.550 -0.002 0.000 0.328 326 Y C 1.023 176.939 175.900 0.026 0.000 0.965 326 Y CA 0.259 58.378 58.100 0.032 0.000 1.208 326 Y CB 1.957 40.446 38.460 0.048 0.000 1.132 326 Y HN 1.000 nan 8.280 nan 0.000 0.469 327 G N 4.478 113.381 108.800 0.171 0.000 2.611 327 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.301 327 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.301 327 G C -1.540 173.374 174.900 0.023 0.000 1.233 327 G CA 0.164 45.319 45.100 0.091 0.000 0.993 327 G HN 0.567 nan 8.290 nan 0.000 0.553 328 P HA 0.242 nan 4.420 nan 0.000 0.257 328 P C 0.067 177.202 177.300 -0.275 0.000 1.281 328 P CA 0.713 63.678 63.100 -0.224 0.000 0.826 328 P CB 0.233 31.736 31.700 -0.328 0.000 1.237 329 E N -0.456 119.726 120.200 -0.031 0.000 2.212 329 E HA 0.485 4.834 4.350 -0.002 0.000 0.268 329 E C -1.005 175.648 176.600 0.088 0.000 0.902 329 E CA -1.015 55.418 56.400 0.054 0.000 0.779 329 E CB 2.676 32.503 29.700 0.211 0.000 1.172 329 E HN -0.224 nan 8.360 nan 0.000 0.409 330 V N 2.377 122.339 119.914 0.079 0.000 2.540 330 V HA 0.328 4.447 4.120 -0.002 0.000 0.302 330 V C -0.384 175.749 176.094 0.065 0.000 1.035 330 V CA -0.618 61.728 62.300 0.077 0.000 0.873 330 V CB 2.118 34.005 31.823 0.107 0.000 0.992 330 V HN 0.704 nan 8.190 nan 0.000 0.428 331 T N 4.432 119.010 114.554 0.040 0.000 2.771 331 T HA 0.560 4.909 4.350 -0.002 0.000 0.281 331 T C -0.376 174.305 174.700 -0.031 0.000 0.982 331 T CA -0.327 61.775 62.100 0.003 0.000 0.978 331 T CB 1.441 70.312 68.868 0.004 0.000 0.930 331 T HN 0.350 nan 8.240 nan 0.000 0.447 332 V N 3.720 123.605 119.914 -0.048 0.000 2.384 332 V HA 0.445 4.563 4.120 -0.002 0.000 0.287 332 V C 0.108 176.141 176.094 -0.101 0.000 1.020 332 V CA -0.778 61.480 62.300 -0.070 0.000 0.850 332 V CB 1.448 33.236 31.823 -0.060 0.000 0.987 332 V HN 0.859 nan 8.190 nan 0.000 0.436 333 E N 3.602 123.729 120.200 -0.121 0.000 2.176 333 E HA 0.788 5.137 4.350 -0.002 0.000 0.267 333 E C -0.770 175.689 176.600 -0.235 0.000 0.893 333 E CA -0.496 55.812 56.400 -0.154 0.000 0.761 333 E CB 1.788 31.416 29.700 -0.122 0.000 1.133 333 E HN 0.907 nan 8.360 nan 0.000 0.409 334 A N 2.464 125.080 122.820 -0.340 0.000 2.577 334 A HA 0.567 4.886 4.320 -0.002 0.000 0.297 334 A C 0.291 177.413 177.584 -0.769 0.000 1.060 334 A CA -0.121 51.502 52.037 -0.689 0.000 0.697 334 A CB 1.114 19.615 19.000 -0.831 0.000 1.281 334 A HN 0.987 nan 8.150 nan 0.000 0.402 335 G N 1.261 109.469 108.800 -0.986 0.000 2.258 335 G HA2 -0.042 3.917 3.960 -0.002 0.000 0.274 335 G HA3 -0.042 3.917 3.960 -0.002 0.000 0.274 335 G C 0.417 175.256 174.900 -0.102 0.000 1.021 335 G CA 1.572 46.344 45.100 -0.546 0.000 0.798 335 G HN 2.472 nan 8.290 nan 0.000 0.507 336 D N -2.067 118.277 120.400 -0.093 0.000 2.837 336 D HA -0.153 4.485 4.640 -0.002 0.000 0.230 336 D C 0.503 176.770 176.300 -0.055 0.000 1.152 336 D CA 1.967 55.947 54.000 -0.033 0.000 0.736 336 D CB -0.394 40.436 40.800 0.050 0.000 1.084 336 D HN 0.659 nan 8.370 nan 0.000 0.429 337 Q N -0.211 119.530 119.800 -0.098 0.000 2.433 337 Q HA 0.635 4.973 4.340 -0.002 0.000 0.279 337 Q C -0.176 175.755 176.000 -0.115 0.000 1.105 337 Q CA -0.556 55.197 55.803 -0.083 0.000 0.815 337 Q CB 1.820 30.527 28.738 -0.052 0.000 1.403 337 Q HN 0.219 nan 8.270 nan 0.000 0.435 338 R N 0.631 121.060 120.500 -0.118 0.000 2.476 338 R HA 0.417 4.755 4.340 -0.002 0.000 0.305 338 R C -0.527 175.696 176.300 -0.128 0.000 0.965 338 R CA -0.532 55.484 56.100 -0.141 0.000 0.867 338 R CB 2.368 32.553 30.300 -0.191 0.000 1.176 338 R HN 0.368 nan 8.270 nan 0.000 0.447 339 R N 2.792 123.237 120.500 -0.093 0.000 2.294 339 R HA 0.282 4.621 4.340 -0.002 0.000 0.319 339 R C -0.933 175.337 176.300 -0.050 0.000 0.984 339 R CA -0.569 55.497 56.100 -0.056 0.000 0.861 339 R CB 0.806 31.095 30.300 -0.018 0.000 1.104 339 R HN 0.474 nan 8.270 nan 0.000 0.451 340 N N 5.280 123.957 118.700 -0.038 0.000 2.425 340 N HA 0.302 5.041 4.740 -0.002 0.000 0.268 340 N C -0.816 174.756 175.510 0.104 0.000 0.991 340 N CA -0.267 52.798 53.050 0.024 0.000 0.931 340 N CB 1.484 39.971 38.487 0.001 0.000 1.130 340 N HN 0.538 nan 8.380 nan 0.000 0.493 341 I N 2.640 123.275 120.570 0.108 0.000 2.355 341 I HA 0.238 4.407 4.170 -0.002 0.000 0.288 341 I C -0.295 175.897 176.117 0.125 0.000 0.999 341 I CA -0.870 60.496 61.300 0.110 0.000 1.163 341 I CB 0.905 38.944 38.000 0.065 0.000 1.316 341 I HN 0.306 nan 8.210 nan 0.000 0.454 342 F N 7.843 127.829 119.950 0.059 0.000 2.413 342 F HA 0.392 4.918 4.527 -0.001 0.000 0.359 342 F C -0.064 175.737 175.800 0.002 0.000 1.122 342 F CA -0.393 57.635 58.000 0.047 0.000 1.160 342 F CB 0.399 39.429 39.000 0.049 0.000 1.146 342 F HN 0.248 nan 8.300 nan 0.000 0.514 343 L N 8.790 129.653 121.223 -0.600 0.000 2.453 343 L HA 0.225 4.563 4.340 -0.002 0.000 0.272 343 L C -1.692 174.940 176.870 -0.395 0.000 1.182 343 L CA -1.753 52.818 54.840 -0.448 0.000 0.858 343 L CB 0.075 41.861 42.059 -0.455 0.000 1.120 343 L HN 0.504 nan 8.230 nan 0.000 0.474 344 P HA 0.215 nan 4.420 nan 0.000 0.279 344 P C -2.327 174.893 177.300 -0.133 0.000 1.282 344 P CA -1.569 61.479 63.100 -0.087 0.000 0.788 344 P CB 0.134 31.802 31.700 -0.052 0.000 1.139 345 P HA -0.143 nan 4.420 nan 0.000 0.216 345 P C 1.450 178.695 177.300 -0.091 0.000 1.150 345 P CA 2.060 65.122 63.100 -0.064 0.000 0.837 345 P CB -0.547 31.140 31.700 -0.020 0.000 0.786 346 A N -1.841 120.919 122.820 -0.099 0.000 2.121 346 A HA -0.094 4.225 4.320 -0.002 0.000 0.218 346 A C 1.720 179.198 177.584 -0.176 0.000 1.154 346 A CA 1.447 53.419 52.037 -0.108 0.000 0.679 346 A CB -0.982 17.966 19.000 -0.087 0.000 0.795 346 A HN 0.124 nan 8.150 nan 0.000 0.458 347 L N -1.933 119.121 121.223 -0.281 0.000 2.685 347 L HA 0.245 4.584 4.340 -0.002 0.000 0.235 347 L C 1.302 177.945 176.870 -0.377 0.000 1.070 347 L CA 0.526 55.071 54.840 -0.492 0.000 0.888 347 L CB -0.499 40.980 42.059 -0.967 0.000 1.203 347 L HN 0.168 nan 8.230 nan 0.000 0.499 348 S N 0.327 115.855 115.700 -0.286 0.000 2.563 348 S HA 0.298 4.767 4.470 -0.002 0.000 0.294 348 S C 1.421 175.957 174.600 -0.107 0.000 1.279 348 S CA 0.834 58.905 58.200 -0.215 0.000 1.069 348 S CB -0.050 63.027 63.200 -0.206 0.000 0.828 348 S HN 0.742 nan 8.310 nan 0.000 0.497 349 G N 4.372 113.134 108.800 -0.063 0.000 2.162 349 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.260 349 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.260 349 G C 0.017 174.928 174.900 0.019 0.000 0.976 349 G CA 0.367 45.458 45.100 -0.015 0.000 0.655 349 G HN 0.770 nan 8.290 nan 0.000 0.533 350 R N 0.572 121.109 120.500 0.062 0.000 2.338 350 R HA 0.465 4.804 4.340 -0.002 0.000 0.317 350 R C -2.592 173.807 176.300 0.166 0.000 0.968 350 R CA -2.005 54.161 56.100 0.109 0.000 0.849 350 R CB 1.437 31.819 30.300 0.136 0.000 1.128 350 R HN 0.045 nan 8.270 nan 0.000 0.448 351 P HA -0.032 nan 4.420 nan 0.000 0.267 351 P C -0.243 177.000 177.300 -0.095 0.000 1.200 351 P CA 0.262 63.361 63.100 -0.003 0.000 0.772 351 P CB 0.547 32.231 31.700 -0.027 0.000 0.855 352 I N 2.119 122.544 120.570 -0.241 0.000 2.496 352 I HA 0.022 4.191 4.170 -0.002 0.000 0.285 352 I C 1.441 177.374 176.117 -0.305 0.000 1.080 352 I CA 0.620 61.605 61.300 -0.525 0.000 1.404 352 I CB 0.694 38.394 38.000 -0.500 0.000 1.403 352 I HN 0.447 nan 8.210 nan 0.000 0.539 353 T N 0.835 115.212 114.554 -0.296 0.000 3.040 353 T HA 0.440 4.788 4.350 -0.002 0.000 0.266 353 T C 0.332 174.938 174.700 -0.156 0.000 1.005 353 T CA -0.212 61.786 62.100 -0.170 0.000 0.906 353 T CB 0.414 69.215 68.868 -0.112 0.000 1.082 353 T HN 0.793 nan 8.240 nan 0.000 0.531 354 G N -0.156 108.521 108.800 -0.205 0.000 2.596 354 G HA2 0.598 4.557 3.960 -0.002 0.000 0.296 354 G HA3 0.598 4.557 3.960 -0.002 0.000 0.296 354 G C -1.728 173.062 174.900 -0.184 0.000 1.513 354 G CA -0.314 44.694 45.100 -0.153 0.000 0.851 354 G HN 0.739 nan 8.290 nan 0.000 0.548 355 A N 1.637 124.371 122.820 -0.144 0.000 2.768 355 A HA 0.732 5.051 4.320 -0.002 0.000 0.298 355 A C -0.460 177.047 177.584 -0.127 0.000 1.159 355 A CA -0.586 51.353 52.037 -0.163 0.000 0.783 355 A CB 0.678 19.576 19.000 -0.170 0.000 1.333 355 A HN 0.535 nan 8.150 nan 0.000 0.412 356 K N 1.194 121.521 120.400 -0.123 0.000 2.371 356 K HA 0.620 4.939 4.320 -0.002 0.000 0.251 356 K C -1.408 175.150 176.600 -0.071 0.000 0.934 356 K CA -0.592 55.666 56.287 -0.048 0.000 0.798 356 K CB 2.230 34.726 32.500 -0.007 0.000 1.204 356 K HN 0.422 nan 8.250 nan 0.000 0.427 357 F N 1.879 121.832 119.950 0.006 0.000 2.412 357 F HA 0.161 4.687 4.527 -0.002 0.000 0.348 357 F C 0.448 176.270 175.800 0.038 0.000 1.102 357 F CA 0.314 58.326 58.000 0.021 0.000 1.196 357 F CB 1.037 40.035 39.000 -0.004 0.000 1.144 357 F HN 0.135 nan 8.300 nan 0.000 0.541 358 Q N 2.886 122.841 119.800 0.260 0.000 2.295 358 Q HA 0.153 4.492 4.340 -0.002 0.000 0.259 358 Q C -0.584 175.576 176.000 0.268 0.000 0.966 358 Q CA -0.744 55.177 55.803 0.196 0.000 0.763 358 Q CB 1.521 30.331 28.738 0.121 0.000 1.283 358 Q HN 0.683 nan 8.270 nan 0.000 0.445 359 N N 2.957 121.787 118.700 0.216 0.000 2.725 359 N HA -0.241 4.498 4.740 -0.002 0.000 0.251 359 N C -0.390 175.296 175.510 0.292 0.000 1.031 359 N CA 1.150 54.336 53.050 0.227 0.000 0.720 359 N CB -0.732 37.899 38.487 0.240 0.000 0.930 359 N HN 0.789 nan 8.380 nan 0.000 0.543 360 N N -3.045 115.766 118.700 0.185 0.000 2.965 360 N HA -0.256 4.482 4.740 -0.002 0.000 0.232 360 N C -1.046 174.471 175.510 0.012 0.000 0.913 360 N CA 1.458 54.505 53.050 -0.005 0.000 0.981 360 N CB -1.353 36.972 38.487 -0.271 0.000 1.077 360 N HN 0.605 nan 8.380 nan 0.000 0.589 361 Y N 0.437 120.882 120.300 0.241 0.000 2.342 361 Y HA 0.524 5.073 4.550 -0.002 0.000 0.334 361 Y C 0.529 176.357 175.900 -0.120 0.000 1.067 361 Y CA -0.918 57.263 58.100 0.134 0.000 1.128 361 Y CB 1.238 39.784 38.460 0.144 0.000 1.200 361 Y HN -0.003 nan 8.280 nan 0.000 0.464 362 L N 5.321 126.382 121.223 -0.270 0.000 2.265 362 L HA 0.447 4.786 4.340 -0.002 0.000 0.288 362 L C -1.183 175.557 176.870 -0.217 0.000 1.058 362 L CA -0.305 54.144 54.840 -0.652 0.000 0.809 362 L CB 0.099 41.666 42.059 -0.819 0.000 1.179 362 L HN 0.391 nan 8.230 nan 0.000 0.429 363 I N 7.237 127.706 120.570 -0.168 0.000 2.307 363 I HA 0.315 4.484 4.170 -0.002 0.000 0.289 363 I C -0.000 176.055 176.117 -0.102 0.000 1.021 363 I CA -0.358 60.897 61.300 -0.075 0.000 1.224 363 I CB 0.858 38.833 38.000 -0.042 0.000 1.376 363 I HN 0.530 nan 8.210 nan 0.000 0.470 364 I N 5.195 125.726 120.570 -0.066 0.000 2.321 364 I HA 0.292 4.461 4.170 -0.002 0.000 0.291 364 I C 0.363 176.413 176.117 -0.113 0.000 0.998 364 I CA -0.147 61.072 61.300 -0.134 0.000 1.227 364 I CB 1.351 39.296 38.000 -0.091 0.000 1.368 364 I HN 0.466 nan 8.210 nan 0.000 0.466 365 S N 5.490 121.040 115.700 -0.249 0.000 2.549 365 S HA 0.668 5.137 4.470 -0.002 0.000 0.297 365 S C -0.687 173.649 174.600 -0.439 0.000 1.115 365 S CA -0.466 57.636 58.200 -0.163 0.000 1.059 365 S CB 1.147 64.280 63.200 -0.112 0.000 1.046 365 S HN 0.243 nan 8.310 nan 0.000 0.506 366 F N 1.270 121.175 119.950 -0.076 0.000 2.508 366 F HA 0.476 5.001 4.527 -0.002 0.000 0.325 366 F C -0.024 175.724 175.800 -0.087 0.000 1.090 366 F CA -1.147 56.806 58.000 -0.078 0.000 0.945 366 F CB 0.918 39.870 39.000 -0.080 0.000 1.156 366 F HN 0.326 nan 8.300 nan 0.000 0.463 367 L N 2.980 124.232 121.223 0.048 0.000 2.559 367 L HA 0.057 4.395 4.340 -0.002 0.000 0.274 367 L C 1.247 178.090 176.870 -0.046 0.000 1.205 367 L CA 0.493 55.328 54.840 -0.008 0.000 0.907 367 L CB 0.320 42.380 42.059 0.001 0.000 1.153 367 L HN 0.844 nan 8.230 nan 0.000 0.490 368 E N 2.931 123.033 120.200 -0.162 0.000 2.166 368 E HA 0.013 4.362 4.350 -0.002 0.000 0.192 368 E C 0.067 176.479 176.600 -0.314 0.000 0.967 368 E CA 0.142 56.369 56.400 -0.288 0.000 0.840 368 E CB -0.102 29.326 29.700 -0.453 0.000 0.795 368 E HN 0.684 nan 8.360 nan 0.000 0.470 369 H N 0.000 119.067 119.070 -0.005 0.000 2.539 369 H HA 0.000 4.556 4.556 0.000 0.000 0.296 369 H CA 0.000 56.045 56.048 -0.005 0.000 1.023 369 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 369 H HN 0.000 nan 8.280 nan 0.000 0.496