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_B DATA FIRST_RESID 2 DATA SEQUENCE ALILTFLGKS GVARTKIAIA AAKLLASQGK RVLLAGLAEP VLPLLLEQTL DATA SEQUENCE TPDPQQIAPN LEVVQFQSSV LLERNWEEVK KLEAQYXXTP IIKEVYGQEL DATA SEQUENCE VVLPGXDSAL ALNAIREYDA SGKYDTIVYD GTGDAFTLRX LGLPESLSWY DATA SEQUENCE VRRFRQLFVN SDLGKXXXXX XXXXXXXXXX XXXXXXXXXX XQPTNQVNNF DATA SEQUENCE LDKGKEALAD PKRVAAFLVT TADPLEVVSV RYLWGSAQQI GLTIGGVIQV DATA SEQUENCE SSQTEGDLSA EFTPLSVTVV PDVTKGDWQP LIDALPNFVE QAEQAPKPIT DATA SEQUENCE IDTHNRQVRL FLPGFDKKQV KLTQYGPEVT VEAGDQRRNI FLPPALSGRP DATA SEQUENCE ITGAKFQNNY LIIS 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 0.000 177.617 177.584 0.055 0.000 1.274 2 A CA 0.000 52.083 52.037 0.076 0.000 0.836 2 A CB 0.000 19.073 19.000 0.122 0.000 0.831 3 L N 0.865 122.117 121.223 0.049 0.000 2.264 3 L HA 0.738 5.078 4.340 0.000 0.000 0.289 3 L C -1.076 175.803 176.870 0.015 0.000 1.044 3 L CA -0.202 54.657 54.840 0.032 0.000 0.807 3 L CB 0.287 42.366 42.059 0.032 0.000 1.192 3 L HN 0.447 nan 8.230 nan 0.000 0.425 4 I N 6.292 126.867 120.570 0.008 0.000 2.325 4 I HA 0.314 4.484 4.170 0.000 0.000 0.291 4 I C -0.329 175.767 176.117 -0.036 0.000 1.019 4 I CA 0.161 61.459 61.300 -0.003 0.000 1.302 4 I CB 1.120 39.120 38.000 -0.000 0.000 1.401 4 I HN 0.493 nan 8.210 nan 0.000 0.485 5 L N 6.493 127.663 121.223 -0.087 0.000 2.333 5 L HA 0.645 4.985 4.340 0.000 0.000 0.280 5 L C -0.450 176.219 176.870 -0.335 0.000 1.004 5 L CA 0.026 54.726 54.840 -0.233 0.000 0.820 5 L CB 1.794 43.652 42.059 -0.335 0.000 1.247 5 L HN 0.639 nan 8.230 nan 0.000 0.416 6 T N 3.065 117.328 114.554 -0.485 0.000 2.778 6 T HA 0.696 5.046 4.350 0.000 0.000 0.293 6 T C -1.584 172.584 174.700 -0.887 0.000 1.144 6 T CA -0.271 61.536 62.100 -0.489 0.000 1.010 6 T CB 1.295 70.170 68.868 0.012 0.000 1.325 6 T HN 0.282 nan 8.240 nan 0.000 0.515 7 F N 1.129 121.108 119.950 0.048 0.000 2.556 7 F HA 0.675 5.202 4.527 0.000 0.000 0.314 7 F C -0.526 175.306 175.800 0.052 0.000 1.106 7 F CA -0.913 57.123 58.000 0.059 0.000 0.911 7 F CB 1.725 40.735 39.000 0.016 0.000 1.190 7 F HN 0.279 nan 8.300 nan 0.000 0.448 8 L N 2.349 123.702 121.223 0.216 0.000 2.346 8 L HA 0.999 5.339 4.340 0.000 0.000 0.276 8 L C 0.061 177.016 176.870 0.142 0.000 1.006 8 L CA -0.688 54.245 54.840 0.155 0.000 0.817 8 L CB 1.870 44.006 42.059 0.128 0.000 1.272 8 L HN 0.841 nan 8.230 nan 0.000 0.421 9 G N 1.414 110.285 108.800 0.120 0.000 2.340 9 G HA2 0.150 4.110 3.960 0.000 0.000 0.298 9 G HA3 0.150 4.110 3.960 0.000 0.000 0.298 9 G C -0.485 174.461 174.900 0.077 0.000 1.498 9 G CA -0.570 44.587 45.100 0.094 0.000 0.847 9 G HN 0.349 nan 8.290 nan 0.000 0.594 10 K N -0.232 120.206 120.400 0.064 0.000 2.418 10 K HA 0.209 4.530 4.320 0.000 0.000 0.195 10 K C 0.859 177.476 176.600 0.027 0.000 1.035 10 K CA 0.374 56.690 56.287 0.049 0.000 1.003 10 K CB 0.570 33.099 32.500 0.049 0.000 0.793 10 K HN 0.246 nan 8.250 nan 0.000 0.494 11 S N -0.161 115.551 115.700 0.020 0.000 2.566 11 S HA 0.394 4.864 4.470 0.000 0.000 0.324 11 S C 0.989 175.587 174.600 -0.003 0.000 1.081 11 S CA -0.582 57.620 58.200 0.004 0.000 1.105 11 S CB 1.518 64.717 63.200 -0.001 0.000 0.981 11 S HN 0.341 nan 8.310 nan 0.000 0.464 12 G N 2.829 111.623 108.800 -0.010 0.000 2.418 12 G HA2 -0.134 3.826 3.960 0.000 0.000 0.217 12 G HA3 -0.134 3.826 3.960 0.000 0.000 0.217 12 G C 1.346 176.231 174.900 -0.025 0.000 1.158 12 G CA 0.922 46.011 45.100 -0.018 0.000 0.771 12 G HN 0.587 nan 8.290 nan 0.000 0.545 13 V N 1.510 121.410 119.914 -0.023 0.000 2.343 13 V HA -0.149 3.971 4.120 0.000 0.000 0.247 13 V C 3.320 179.395 176.094 -0.031 0.000 1.051 13 V CA 2.076 64.361 62.300 -0.024 0.000 1.036 13 V CB -0.817 30.991 31.823 -0.025 0.000 0.654 13 V HN 0.477 nan 8.190 nan 0.000 0.451 14 A N -0.208 122.589 122.820 -0.038 0.000 1.930 14 A HA -0.203 4.117 4.320 0.000 0.000 0.217 14 A C 2.366 179.900 177.584 -0.084 0.000 1.175 14 A CA 1.659 53.664 52.037 -0.053 0.000 0.627 14 A CB -0.462 18.509 19.000 -0.047 0.000 0.815 14 A HN 0.512 nan 8.150 nan 0.000 0.443 15 R N -0.979 119.476 120.500 -0.074 0.000 2.092 15 R HA -0.068 4.272 4.340 0.000 0.000 0.231 15 R C 2.154 178.368 176.300 -0.143 0.000 1.119 15 R CA 1.701 57.731 56.100 -0.116 0.000 0.970 15 R CB -0.603 29.689 30.300 -0.012 0.000 0.864 15 R HN 0.506 nan 8.270 nan 0.000 0.440 16 T N 0.981 115.489 114.554 -0.076 0.000 2.821 16 T HA -0.092 4.259 4.350 0.000 0.000 0.267 16 T C 1.603 176.285 174.700 -0.030 0.000 1.046 16 T CA 1.136 63.199 62.100 -0.062 0.000 1.139 16 T CB 0.008 68.857 68.868 -0.032 0.000 0.871 16 T HN 0.237 nan 8.240 nan 0.000 0.454 17 K N 0.562 120.976 120.400 0.023 0.000 2.057 17 K HA 0.020 4.340 4.320 0.000 0.000 0.207 17 K C 2.153 178.803 176.600 0.083 0.000 1.049 17 K CA 1.168 57.561 56.287 0.176 0.000 0.931 17 K CB -0.293 32.260 32.500 0.089 0.000 0.714 17 K HN 0.295 nan 8.250 nan 0.000 0.440 18 I N 0.773 121.252 120.570 -0.152 0.000 2.315 18 I HA -0.270 3.900 4.170 0.000 0.000 0.248 18 I C 2.406 178.252 176.117 -0.452 0.000 1.117 18 I CA 1.005 62.102 61.300 -0.340 0.000 1.404 18 I CB -0.255 37.379 38.000 -0.609 0.000 1.071 18 I HN 0.161 nan 8.210 nan 0.000 0.419 19 A N 0.927 123.478 122.820 -0.448 0.000 1.877 19 A HA -0.181 4.139 4.320 0.000 0.000 0.216 19 A C 2.303 179.790 177.584 -0.161 0.000 1.186 19 A CA 1.548 53.461 52.037 -0.207 0.000 0.620 19 A CB -0.837 18.127 19.000 -0.061 0.000 0.822 19 A HN 0.369 nan 8.150 nan 0.000 0.443 20 I N -0.302 120.149 120.570 -0.198 0.000 2.179 20 I HA -0.294 3.877 4.170 0.000 0.000 0.242 20 I C 2.972 178.872 176.117 -0.361 0.000 1.088 20 I CA 1.139 62.232 61.300 -0.344 0.000 1.357 20 I CB -0.320 37.344 38.000 -0.561 0.000 1.051 20 I HN 0.369 nan 8.210 nan 0.000 0.409 21 A N 0.608 123.309 122.820 -0.198 0.000 1.898 21 A HA -0.121 4.199 4.320 0.000 0.000 0.216 21 A C 2.540 180.109 177.584 -0.025 0.000 1.181 21 A CA 1.703 53.709 52.037 -0.051 0.000 0.620 21 A CB -0.816 18.273 19.000 0.148 0.000 0.819 21 A HN 0.425 nan 8.150 nan 0.000 0.442 22 A N -0.055 122.757 122.820 -0.013 0.000 1.902 22 A HA 0.135 4.455 4.320 0.000 0.000 0.217 22 A C 2.498 180.083 177.584 0.002 0.000 1.181 22 A CA 2.156 54.239 52.037 0.077 0.000 0.623 22 A CB -0.997 17.983 19.000 -0.034 0.000 0.818 22 A HN 1.047 nan 8.150 nan 0.000 0.443 23 A N -0.406 122.368 122.820 -0.078 0.000 1.898 23 A HA -0.134 4.187 4.320 0.000 0.000 0.216 23 A C 2.119 179.647 177.584 -0.094 0.000 1.181 23 A CA 1.780 53.760 52.037 -0.096 0.000 0.620 23 A CB -0.388 18.527 19.000 -0.142 0.000 0.819 23 A HN 0.540 nan 8.150 nan 0.000 0.442 24 K N -0.887 119.432 120.400 -0.135 0.000 2.057 24 K HA -0.098 4.222 4.320 0.000 0.000 0.206 24 K C 1.955 178.525 176.600 -0.051 0.000 1.050 24 K CA 1.327 57.537 56.287 -0.128 0.000 0.935 24 K CB -0.367 32.012 32.500 -0.202 0.000 0.715 24 K HN 0.404 nan 8.250 nan 0.000 0.439 25 L N 1.565 122.780 121.223 -0.012 0.000 1.970 25 L HA -0.175 4.165 4.340 0.000 0.000 0.212 25 L C 1.886 178.774 176.870 0.031 0.000 1.071 25 L CA 1.675 56.531 54.840 0.026 0.000 0.751 25 L CB -0.560 41.542 42.059 0.072 0.000 0.889 25 L HN 0.115 nan 8.230 nan 0.000 0.432 26 L N -0.395 120.855 121.223 0.045 0.000 2.083 26 L HA -0.185 4.155 4.340 0.000 0.000 0.209 26 L C 2.683 179.565 176.870 0.020 0.000 1.083 26 L CA 1.200 56.067 54.840 0.044 0.000 0.752 26 L CB -0.994 41.094 42.059 0.049 0.000 0.899 26 L HN 0.433 nan 8.230 nan 0.000 0.433 27 A N 0.183 123.002 122.820 -0.001 0.000 1.877 27 A HA -0.223 4.097 4.320 0.000 0.000 0.216 27 A C 2.511 180.093 177.584 -0.002 0.000 1.186 27 A CA 1.962 53.996 52.037 -0.006 0.000 0.620 27 A CB -0.819 18.163 19.000 -0.030 0.000 0.822 27 A HN 0.507 nan 8.150 nan 0.000 0.443 28 S N -0.536 115.160 115.700 -0.006 0.000 2.469 28 S HA -0.159 4.311 4.470 0.000 0.000 0.238 28 S C 1.441 176.045 174.600 0.006 0.000 0.998 28 S CA 1.288 59.486 58.200 -0.002 0.000 0.957 28 S CB -0.409 62.790 63.200 -0.003 0.000 0.764 28 S HN 0.688 nan 8.310 nan 0.000 0.514 29 Q N 0.360 120.167 119.800 0.012 0.000 2.280 29 Q HA 0.342 4.682 4.340 0.000 0.000 0.201 29 Q C 1.163 177.173 176.000 0.017 0.000 0.890 29 Q CA 0.220 56.032 55.803 0.015 0.000 0.947 29 Q CB 0.358 29.109 28.738 0.022 0.000 1.081 29 Q HN 0.776 nan 8.270 nan 0.000 0.502 30 G N 1.214 110.022 108.800 0.015 0.000 2.175 30 G HA2 -0.224 3.737 3.960 0.000 0.000 0.244 30 G HA3 -0.224 3.737 3.960 0.000 0.000 0.244 30 G C -0.012 174.901 174.900 0.022 0.000 0.982 30 G CA -0.245 44.864 45.100 0.016 0.000 0.641 30 G HN 0.088 nan 8.290 nan 0.000 0.527 31 K N 0.802 121.218 120.400 0.027 0.000 2.174 31 K HA 0.602 4.922 4.320 0.000 0.000 0.275 31 K C 0.785 177.412 176.600 0.045 0.000 1.015 31 K CA -0.489 55.820 56.287 0.037 0.000 0.933 31 K CB 0.482 33.006 32.500 0.041 0.000 1.025 31 K HN 0.312 nan 8.250 nan 0.000 0.463 32 R N 1.699 122.237 120.500 0.064 0.000 2.288 32 R HA 0.229 4.569 4.340 0.000 0.000 0.330 32 R C -0.635 175.761 176.300 0.160 0.000 1.069 32 R CA -0.333 55.828 56.100 0.102 0.000 0.941 32 R CB 0.361 30.712 30.300 0.085 0.000 0.998 32 R HN 0.201 nan 8.270 nan 0.000 0.452 33 V N 4.979 124.962 119.914 0.115 0.000 2.555 33 V HA 0.373 4.493 4.120 0.000 0.000 0.302 33 V C -0.678 175.354 176.094 -0.103 0.000 1.038 33 V CA -0.994 61.318 62.300 0.021 0.000 0.887 33 V CB 1.857 33.658 31.823 -0.037 0.000 0.991 33 V HN 0.475 nan 8.190 nan 0.000 0.434 34 L N 5.432 126.435 121.223 -0.367 0.000 2.325 34 L HA 0.704 5.044 4.340 0.000 0.000 0.281 34 L C -1.024 175.612 176.870 -0.390 0.000 1.004 34 L CA -0.374 54.087 54.840 -0.632 0.000 0.823 34 L CB 1.468 42.704 42.059 -1.371 0.000 1.236 34 L HN 0.642 nan 8.230 nan 0.000 0.415 35 L N 5.670 126.706 121.223 -0.312 0.000 2.287 35 L HA 0.901 5.241 4.340 0.000 0.000 0.287 35 L C -0.612 176.086 176.870 -0.287 0.000 1.022 35 L CA -0.113 54.582 54.840 -0.241 0.000 0.814 35 L CB 1.196 43.134 42.059 -0.203 0.000 1.217 35 L HN 0.775 nan 8.230 nan 0.000 0.420 36 A N 3.636 126.292 122.820 -0.273 0.000 2.343 36 A HA 0.906 5.227 4.320 0.000 0.000 0.316 36 A C -0.179 177.186 177.584 -0.365 0.000 1.104 36 A CA 0.070 51.853 52.037 -0.423 0.000 0.768 36 A CB 1.188 19.859 19.000 -0.549 0.000 1.213 36 A HN 0.920 nan 8.150 nan 0.000 0.456 37 G N 0.527 109.082 108.800 -0.409 0.000 2.714 37 G HA2 0.627 4.588 3.960 0.000 0.000 0.292 37 G HA3 0.627 4.588 3.960 0.000 0.000 0.292 37 G C -0.514 174.258 174.900 -0.214 0.000 1.308 37 G CA -0.800 44.128 45.100 -0.287 0.000 0.964 37 G HN 0.703 nan 8.290 nan 0.000 0.484 38 L N -0.217 120.953 121.223 -0.089 0.000 2.635 38 L HA 0.653 4.993 4.340 0.000 0.000 0.250 38 L C 1.011 177.897 176.870 0.026 0.000 1.117 38 L CA -1.123 53.744 54.840 0.045 0.000 0.834 38 L CB 1.102 43.206 42.059 0.075 0.000 1.544 38 L HN 0.551 nan 8.230 nan 0.000 0.511 39 A N 1.262 124.118 122.820 0.060 0.000 2.666 39 A HA 0.437 4.757 4.320 0.000 0.000 0.301 39 A C -0.478 177.116 177.584 0.017 0.000 1.470 39 A CA 0.175 52.237 52.037 0.042 0.000 1.159 39 A CB -1.041 17.993 19.000 0.057 0.000 1.116 39 A HN 0.657 nan 8.150 nan 0.000 0.548 40 E N 1.855 122.056 120.200 0.001 0.000 2.380 40 E HA 0.437 4.787 4.350 0.000 0.000 0.281 40 E C -2.846 173.747 176.600 -0.012 0.000 0.999 40 E CA -1.234 55.161 56.400 -0.008 0.000 0.800 40 E CB 0.708 30.398 29.700 -0.017 0.000 1.228 40 E HN 0.085 nan 8.360 nan 0.000 0.436 41 P HA 0.002 nan 4.420 nan 0.000 0.236 41 P C 0.780 178.075 177.300 -0.007 0.000 1.177 41 P CA 0.290 63.386 63.100 -0.007 0.000 0.773 41 P CB 0.349 32.047 31.700 -0.004 0.000 0.878 42 V N 0.875 120.783 119.914 -0.010 0.000 2.323 42 V HA -0.193 3.927 4.120 0.000 0.000 0.244 42 V C 2.713 178.809 176.094 0.004 0.000 1.041 42 V CA 1.190 63.488 62.300 -0.002 0.000 1.025 42 V CB -1.081 30.738 31.823 -0.006 0.000 0.656 42 V HN 0.061 nan 8.190 nan 0.000 0.451 43 L N 0.168 121.381 121.223 -0.017 0.000 1.990 43 L HA -0.162 4.178 4.340 0.000 0.000 0.213 43 L C 0.056 176.913 176.870 -0.023 0.000 1.072 43 L CA 2.403 57.224 54.840 -0.031 0.000 0.755 43 L CB -1.423 40.594 42.059 -0.069 0.000 0.889 43 L HN 0.341 nan 8.230 nan 0.000 0.432 44 P HA -0.214 nan 4.420 nan 0.000 0.215 44 P C 1.892 179.195 177.300 0.005 0.000 1.153 44 P CA 1.425 64.516 63.100 -0.015 0.000 0.853 44 P CB 0.006 31.699 31.700 -0.012 0.000 0.788 45 L N -1.218 120.014 121.223 0.014 0.000 2.056 45 L HA -0.108 4.232 4.340 0.000 0.000 0.207 45 L C 2.156 179.062 176.870 0.060 0.000 1.078 45 L CA 1.401 56.258 54.840 0.027 0.000 0.749 45 L CB -0.589 41.481 42.059 0.019 0.000 0.901 45 L HN -0.076 nan 8.230 nan 0.000 0.433 46 L N -0.690 120.586 121.223 0.088 0.000 2.141 46 L HA -0.209 4.131 4.340 0.000 0.000 0.209 46 L C 2.134 179.135 176.870 0.220 0.000 1.094 46 L CA 0.496 55.457 54.840 0.201 0.000 0.763 46 L CB -0.223 42.001 42.059 0.274 0.000 0.908 46 L HN 0.307 nan 8.230 nan 0.000 0.437 47 L N -0.523 120.746 121.223 0.076 0.000 2.509 47 L HA 0.034 4.374 4.340 0.000 0.000 0.222 47 L C 0.973 177.856 176.870 0.021 0.000 1.123 47 L CA 0.740 55.581 54.840 0.002 0.000 0.856 47 L CB -0.589 41.430 42.059 -0.067 0.000 0.985 47 L HN 0.226 nan 8.230 nan 0.000 0.456 48 E N 0.080 120.304 120.200 0.040 0.000 2.360 48 E HA -0.275 4.075 4.350 0.000 0.000 0.238 48 E C 0.156 176.761 176.600 0.009 0.000 1.186 48 E CA 0.416 56.834 56.400 0.030 0.000 0.719 48 E CB -0.983 28.743 29.700 0.042 0.000 1.236 48 E HN 0.405 nan 8.360 nan 0.000 0.386 49 Q N -0.184 119.615 119.800 -0.002 0.000 2.315 49 Q HA 0.295 4.635 4.340 0.000 0.000 0.273 49 Q C -1.060 174.933 176.000 -0.012 0.000 1.053 49 Q CA -0.462 55.335 55.803 -0.011 0.000 0.817 49 Q CB 1.995 30.718 28.738 -0.026 0.000 1.326 49 Q HN 0.003 nan 8.270 nan 0.000 0.423 50 T N 4.134 118.684 114.554 -0.007 0.000 2.851 50 T HA 0.382 4.732 4.350 0.000 0.000 0.298 50 T C -0.550 174.145 174.700 -0.009 0.000 0.977 50 T CA -0.069 62.029 62.100 -0.004 0.000 1.126 50 T CB 0.122 68.991 68.868 0.002 0.000 0.916 50 T HN 0.379 nan 8.240 nan 0.000 0.529 51 L N 3.469 124.686 121.223 -0.011 0.000 2.358 51 L HA 0.734 5.074 4.340 0.000 0.000 0.268 51 L C 0.947 177.820 176.870 0.004 0.000 1.032 51 L CA -0.318 54.513 54.840 -0.015 0.000 0.805 51 L CB 1.638 43.677 42.059 -0.033 0.000 1.253 51 L HN 0.899 nan 8.230 nan 0.000 0.452 52 T N -2.612 111.950 114.554 0.013 0.000 2.778 52 T HA 0.543 4.893 4.350 0.000 0.000 0.293 52 T C -2.527 172.213 174.700 0.067 0.000 1.144 52 T CA -1.315 60.809 62.100 0.039 0.000 1.010 52 T CB 1.818 70.711 68.868 0.042 0.000 1.325 52 T HN 0.419 nan 8.240 nan 0.000 0.515 53 P HA 0.252 nan 4.420 nan 0.000 0.249 53 P C -0.761 176.651 177.300 0.186 0.000 1.241 53 P CA 0.330 63.525 63.100 0.159 0.000 0.781 53 P CB -0.031 31.756 31.700 0.146 0.000 1.088 54 D N 0.622 121.102 120.400 0.134 0.000 2.498 54 D HA 0.317 4.957 4.640 0.000 0.000 0.247 54 D C -2.740 173.616 176.300 0.092 0.000 1.070 54 D CA -1.972 52.115 54.000 0.145 0.000 0.842 54 D CB 1.680 42.548 40.800 0.114 0.000 1.361 54 D HN -0.091 nan 8.370 nan 0.000 0.484 55 P HA 0.012 nan 4.420 nan 0.000 0.265 55 P C -0.712 176.601 177.300 0.022 0.000 1.187 55 P CA 0.321 63.427 63.100 0.009 0.000 0.766 55 P CB 0.582 32.301 31.700 0.031 0.000 0.820 56 Q N 1.561 121.354 119.800 -0.012 0.000 2.304 56 Q HA 0.271 4.611 4.340 0.000 0.000 0.270 56 Q C -0.691 175.300 176.000 -0.016 0.000 1.035 56 Q CA -0.945 54.855 55.803 -0.005 0.000 0.781 56 Q CB 2.153 30.884 28.738 -0.013 0.000 1.261 56 Q HN 0.311 nan 8.270 nan 0.000 0.444 57 Q N 2.696 122.495 119.800 -0.001 0.000 2.289 57 Q HA 0.101 4.441 4.340 0.000 0.000 0.273 57 Q C 0.243 176.230 176.000 -0.021 0.000 1.029 57 Q CA 0.588 56.388 55.803 -0.005 0.000 0.896 57 Q CB 0.433 29.174 28.738 0.005 0.000 1.182 57 Q HN 0.800 nan 8.270 nan 0.000 0.385 58 I N 0.447 120.995 120.570 -0.037 0.000 4.403 58 I HA 0.717 4.887 4.170 0.000 0.000 0.331 58 I C 0.116 176.205 176.117 -0.047 0.000 1.327 58 I CA -0.294 60.978 61.300 -0.046 0.000 1.175 58 I CB 0.695 38.653 38.000 -0.071 0.000 1.165 58 I HN 0.451 nan 8.210 nan 0.000 0.413 59 A N 1.657 124.453 122.820 -0.041 0.000 2.566 59 A HA 0.679 4.999 4.320 0.000 0.000 0.290 59 A C -3.020 174.550 177.584 -0.024 0.000 1.071 59 A CA -0.994 51.021 52.037 -0.037 0.000 0.658 59 A CB 0.288 19.255 19.000 -0.055 0.000 1.285 59 A HN -0.025 nan 8.150 nan 0.000 0.427 60 P HA 0.177 nan 4.420 nan 0.000 0.267 60 P C 0.025 177.323 177.300 -0.005 0.000 1.205 60 P CA 0.820 63.916 63.100 -0.007 0.000 0.765 60 P CB 0.078 31.775 31.700 -0.005 0.000 0.828 61 N N -0.300 118.404 118.700 0.007 0.000 2.878 61 N HA -0.170 4.570 4.740 0.000 0.000 0.247 61 N C -0.449 175.072 175.510 0.019 0.000 1.021 61 N CA 0.195 53.257 53.050 0.020 0.000 0.873 61 N CB -0.945 37.552 38.487 0.016 0.000 1.128 61 N HN 0.432 nan 8.380 nan 0.000 0.571 62 L N 1.365 122.587 121.223 -0.002 0.000 2.372 62 L HA 0.391 4.731 4.340 0.000 0.000 0.273 62 L C -0.717 176.131 176.870 -0.037 0.000 0.989 62 L CA -0.338 54.482 54.840 -0.033 0.000 0.841 62 L CB 1.295 43.313 42.059 -0.069 0.000 1.225 62 L HN 0.061 nan 8.230 nan 0.000 0.414 63 E N 3.148 123.321 120.200 -0.046 0.000 2.244 63 E HA 0.635 4.985 4.350 0.000 0.000 0.266 63 E C -1.246 175.266 176.600 -0.146 0.000 0.914 63 E CA -0.733 55.633 56.400 -0.057 0.000 0.794 63 E CB 3.128 32.839 29.700 0.018 0.000 1.210 63 E HN 0.384 nan 8.360 nan 0.000 0.414 64 V N -0.743 119.089 119.914 -0.136 0.000 2.841 64 V HA 0.813 4.933 4.120 0.000 0.000 0.310 64 V C -0.930 175.067 176.094 -0.160 0.000 1.090 64 V CA -0.720 61.476 62.300 -0.173 0.000 0.930 64 V CB 1.653 33.390 31.823 -0.144 0.000 1.014 64 V HN 0.457 nan 8.190 nan 0.000 0.425 65 V N 3.047 122.833 119.914 -0.212 0.000 3.049 65 V HA 0.647 4.767 4.120 0.000 0.000 0.309 65 V C -1.197 174.770 176.094 -0.212 0.000 1.148 65 V CA -0.295 61.907 62.300 -0.164 0.000 0.990 65 V CB 2.221 33.947 31.823 -0.162 0.000 1.039 65 V HN 1.230 nan 8.190 nan 0.000 0.430 66 Q N 3.596 123.336 119.800 -0.099 0.000 2.327 66 Q HA 0.470 4.810 4.340 0.000 0.000 0.270 66 Q C -1.801 174.245 176.000 0.076 0.000 1.022 66 Q CA -0.659 55.087 55.803 -0.094 0.000 0.773 66 Q CB 1.375 30.095 28.738 -0.030 0.000 1.251 66 Q HN 0.649 nan 8.270 nan 0.000 0.457 67 F N 2.395 122.401 119.950 0.093 0.000 2.456 67 F HA 0.230 4.757 4.527 0.000 0.000 0.358 67 F C 0.330 176.179 175.800 0.083 0.000 1.095 67 F CA -0.149 57.918 58.000 0.111 0.000 1.216 67 F CB 0.846 39.935 39.000 0.149 0.000 1.125 67 F HN 0.455 nan 8.300 nan 0.000 0.549 68 Q N 1.711 121.677 119.800 0.277 0.000 2.339 68 Q HA 0.255 4.595 4.340 0.000 0.000 0.268 68 Q C 0.862 176.937 176.000 0.125 0.000 1.027 68 Q CA -0.379 55.521 55.803 0.162 0.000 0.759 68 Q CB 1.806 30.614 28.738 0.118 0.000 1.244 68 Q HN 0.674 nan 8.270 nan 0.000 0.464 69 S N 0.551 116.315 115.700 0.106 0.000 2.387 69 S HA -0.206 4.264 4.470 0.000 0.000 0.230 69 S C 1.656 176.282 174.600 0.044 0.000 1.035 69 S CA 1.714 59.953 58.200 0.065 0.000 1.014 69 S CB 0.056 63.292 63.200 0.061 0.000 0.836 69 S HN 0.556 nan 8.310 nan 0.000 0.466 70 S N 0.818 116.546 115.700 0.046 0.000 2.370 70 S HA -0.068 4.402 4.470 0.000 0.000 0.226 70 S C 1.959 176.581 174.600 0.038 0.000 1.033 70 S CA 1.205 59.423 58.200 0.031 0.000 1.011 70 S CB -0.311 62.907 63.200 0.030 0.000 0.852 70 S HN 0.365 nan 8.310 nan 0.000 0.457 71 V N 1.791 121.739 119.914 0.056 0.000 2.488 71 V HA -0.015 4.105 4.120 0.000 0.000 0.246 71 V C 2.074 178.202 176.094 0.056 0.000 1.046 71 V CA 1.089 63.426 62.300 0.063 0.000 1.053 71 V CB -0.653 31.218 31.823 0.079 0.000 0.679 71 V HN 0.401 nan 8.190 nan 0.000 0.458 72 L N -0.590 120.660 121.223 0.044 0.000 2.046 72 L HA -0.172 4.168 4.340 0.000 0.000 0.208 72 L C 2.473 179.357 176.870 0.024 0.000 1.077 72 L CA 1.228 56.074 54.840 0.010 0.000 0.747 72 L CB -0.645 41.388 42.059 -0.043 0.000 0.896 72 L HN 0.340 nan 8.230 nan 0.000 0.432 73 L N 0.484 121.724 121.223 0.028 0.000 2.017 73 L HA -0.239 4.101 4.340 0.000 0.000 0.208 73 L C 2.512 179.433 176.870 0.085 0.000 1.073 73 L CA 2.008 56.871 54.840 0.039 0.000 0.745 73 L CB -0.611 41.450 42.059 0.004 0.000 0.894 73 L HN 0.320 nan 8.230 nan 0.000 0.432 74 E N -0.667 119.576 120.200 0.073 0.000 2.085 74 E HA -0.264 4.086 4.350 0.000 0.000 0.194 74 E C 2.299 178.997 176.600 0.164 0.000 0.994 74 E CA 1.344 57.816 56.400 0.120 0.000 0.801 74 E CB -0.111 29.639 29.700 0.084 0.000 0.743 74 E HN 0.498 nan 8.360 nan 0.000 0.453 75 R N 0.112 120.676 120.500 0.106 0.000 2.092 75 R HA -0.027 4.313 4.340 0.000 0.000 0.231 75 R C 2.295 178.645 176.300 0.083 0.000 1.119 75 R CA 1.281 57.431 56.100 0.084 0.000 0.970 75 R CB -0.237 30.093 30.300 0.050 0.000 0.864 75 R HN 0.258 nan 8.270 nan 0.000 0.440 76 N N 0.255 119.009 118.700 0.088 0.000 2.244 76 N HA -0.222 4.518 4.740 0.000 0.000 0.183 76 N C 1.404 176.999 175.510 0.141 0.000 1.016 76 N CA 0.927 54.025 53.050 0.080 0.000 0.866 76 N CB -0.162 38.367 38.487 0.070 0.000 0.980 76 N HN 0.425 nan 8.380 nan 0.000 0.430 77 W N 2.437 123.726 121.300 -0.018 0.000 2.338 77 W HA -0.178 4.482 4.660 -0.000 0.000 0.304 77 W C 1.394 177.903 176.519 -0.016 0.000 1.212 77 W CA 1.065 58.400 57.345 -0.018 0.000 1.264 77 W CB 0.069 29.524 29.460 -0.009 0.000 1.142 77 W HN 0.167 nan 8.180 nan 0.000 0.512 78 E N 0.010 120.248 120.200 0.063 0.000 2.219 78 E HA -0.291 4.059 4.350 0.000 0.000 0.198 78 E C 1.721 178.248 176.600 -0.121 0.000 0.998 78 E CA 1.535 57.906 56.400 -0.047 0.000 0.818 78 E CB -0.190 29.529 29.700 0.033 0.000 0.741 78 E HN 0.188 nan 8.360 nan 0.000 0.477 79 E N 0.095 120.235 120.200 -0.100 0.000 2.170 79 E HA -0.098 4.252 4.350 0.000 0.000 0.191 79 E C 2.040 178.534 176.600 -0.177 0.000 0.981 79 E CA 0.718 57.052 56.400 -0.110 0.000 0.830 79 E CB 0.261 29.920 29.700 -0.068 0.000 0.775 79 E HN 0.222 nan 8.360 nan 0.000 0.470 80 V N 0.122 119.881 119.914 -0.257 0.000 2.548 80 V HA -0.133 3.987 4.120 0.000 0.000 0.249 80 V C 1.905 177.736 176.094 -0.438 0.000 1.055 80 V CA 1.935 64.037 62.300 -0.330 0.000 1.065 80 V CB -0.657 30.940 31.823 -0.378 0.000 0.681 80 V HN 0.300 nan 8.190 nan 0.000 0.462 81 K N 2.187 122.238 120.400 -0.582 0.000 2.305 81 K HA -0.029 4.291 4.320 0.000 0.000 0.199 81 K C 2.093 178.535 176.600 -0.262 0.000 1.047 81 K CA 1.240 57.236 56.287 -0.484 0.000 0.976 81 K CB -0.355 31.802 32.500 -0.572 0.000 0.765 81 K HN 0.630 nan 8.250 nan 0.000 0.474 82 K N 1.278 121.552 120.400 -0.210 0.000 2.305 82 K HA 0.036 4.356 4.320 0.000 0.000 0.199 82 K C 1.763 178.299 176.600 -0.108 0.000 1.047 82 K CA 0.488 56.697 56.287 -0.129 0.000 0.976 82 K CB -0.015 32.426 32.500 -0.098 0.000 0.765 82 K HN 0.139 nan 8.250 nan 0.000 0.474 83 L N 1.387 122.535 121.223 -0.126 0.000 2.395 83 L HA 0.012 4.352 4.340 0.000 0.000 0.218 83 L C 2.187 179.018 176.870 -0.064 0.000 1.130 83 L CA 0.687 55.473 54.840 -0.089 0.000 0.826 83 L CB -0.159 41.840 42.059 -0.100 0.000 0.941 83 L HN 0.378 nan 8.230 nan 0.000 0.451 84 E N 0.275 120.415 120.200 -0.101 0.000 2.455 84 E HA -0.216 4.134 4.350 0.000 0.000 0.202 84 E C 1.900 178.470 176.600 -0.050 0.000 1.045 84 E CA 0.790 57.141 56.400 -0.081 0.000 0.872 84 E CB 0.218 29.837 29.700 -0.135 0.000 0.792 84 E HN 0.518 nan 8.360 nan 0.000 0.542 85 A N 0.848 123.643 122.820 -0.042 0.000 1.871 85 A HA -0.167 4.153 4.320 0.000 0.000 0.211 85 A C 2.052 179.637 177.584 0.002 0.000 1.207 85 A CA 1.008 53.028 52.037 -0.029 0.000 0.620 85 A CB -0.491 18.488 19.000 -0.034 0.000 0.860 85 A HN 0.350 nan 8.150 nan 0.000 0.450 86 Q N -2.466 117.341 119.800 0.012 0.000 2.576 86 Q HA -0.024 4.316 4.340 0.000 0.000 0.218 86 Q C 0.073 176.154 176.000 0.135 0.000 0.983 86 Q CA 1.306 57.131 55.803 0.037 0.000 0.920 86 Q CB -0.394 28.345 28.738 0.002 0.000 0.973 86 Q HN 0.585 nan 8.270 nan 0.000 0.528 91 P HA 0.453 nan 4.420 nan 0.000 0.269 91 P C 0.188 177.445 177.300 -0.071 0.000 1.215 91 P CA -0.540 62.510 63.100 -0.083 0.000 0.780 91 P CB 1.021 32.676 31.700 -0.074 0.000 0.898 92 I N 0.500 121.029 120.570 -0.068 0.000 3.812 92 I HA 0.073 4.243 4.170 0.000 0.000 0.292 92 I C 1.008 177.111 176.117 -0.023 0.000 1.206 92 I CA 0.082 61.356 61.300 -0.044 0.000 1.370 92 I CB -0.054 37.923 38.000 -0.039 0.000 1.328 92 I HN 0.213 nan 8.210 nan 0.000 0.453 93 I N -0.946 119.607 120.570 -0.029 0.000 2.417 93 I HA 0.353 4.523 4.170 0.000 0.000 0.283 93 I C 0.588 176.682 176.117 -0.039 0.000 1.121 93 I CA 0.245 61.559 61.300 0.023 0.000 1.211 93 I CB 0.424 38.501 38.000 0.129 0.000 1.492 93 I HN 0.006 nan 8.210 nan 0.000 0.522 94 K N 1.960 122.319 120.400 -0.068 0.000 2.435 94 K HA 0.149 4.469 4.320 0.000 0.000 0.199 94 K C 1.460 177.917 176.600 -0.240 0.000 1.153 94 K CA 0.228 56.442 56.287 -0.123 0.000 0.974 94 K CB 0.571 33.022 32.500 -0.082 0.000 0.997 94 K HN 0.450 nan 8.250 nan 0.000 0.547 95 E N 0.682 120.764 120.200 -0.195 0.000 2.489 95 E HA 0.036 4.386 4.350 0.000 0.000 0.193 95 E C -0.876 175.477 176.600 -0.411 0.000 1.057 95 E CA 0.126 56.372 56.400 -0.258 0.000 0.866 95 E CB 0.518 30.193 29.700 -0.042 0.000 0.916 95 E HN -0.060 nan 8.360 nan 0.000 0.500 96 V N 2.398 122.126 119.914 -0.311 0.000 2.350 96 V HA 0.244 4.364 4.120 0.000 0.000 0.276 96 V C -0.622 175.352 176.094 -0.200 0.000 1.028 96 V CA -0.648 61.561 62.300 -0.152 0.000 0.860 96 V CB 0.151 32.029 31.823 0.090 0.000 0.990 96 V HN 0.060 nan 8.190 nan 0.000 0.453 97 Y N 2.338 122.695 120.300 0.095 0.000 2.323 97 Y HA 0.466 5.016 4.550 0.000 0.000 0.331 97 Y C 1.622 177.496 175.900 -0.043 0.000 1.092 97 Y CA 0.006 58.172 58.100 0.109 0.000 1.150 97 Y CB 1.434 39.934 38.460 0.067 0.000 1.200 97 Y HN 0.669 nan 8.280 nan 0.000 0.472 98 G N 1.459 110.391 108.800 0.219 0.000 2.475 98 G HA2 -0.298 3.662 3.960 0.000 0.000 0.220 98 G HA3 -0.298 3.662 3.960 0.000 0.000 0.220 98 G C 1.129 176.029 174.900 -0.000 0.000 1.125 98 G CA 0.960 46.086 45.100 0.044 0.000 0.755 98 G HN 0.708 nan 8.290 nan 0.000 0.565 99 Q N 0.380 120.224 119.800 0.072 0.000 2.226 99 Q HA -0.044 4.296 4.340 0.000 0.000 0.204 99 Q C 2.413 178.410 176.000 -0.005 0.000 0.975 99 Q CA 1.547 57.370 55.803 0.034 0.000 0.866 99 Q CB -0.092 28.671 28.738 0.040 0.000 0.915 99 Q HN 0.854 nan 8.270 nan 0.000 0.440 100 E N -0.472 119.716 120.200 -0.019 0.000 2.400 100 E HA -0.006 4.344 4.350 0.000 0.000 0.195 100 E C -0.223 176.309 176.600 -0.114 0.000 1.012 100 E CA -0.210 56.161 56.400 -0.047 0.000 0.875 100 E CB 0.087 29.779 29.700 -0.013 0.000 0.859 100 E HN 0.118 nan 8.360 nan 0.000 0.498 101 L N 2.410 123.512 121.223 -0.202 0.000 2.559 101 L HA -0.019 4.321 4.340 0.000 0.000 0.282 101 L C -0.063 176.720 176.870 -0.144 0.000 1.232 101 L CA 0.322 55.007 54.840 -0.258 0.000 0.885 101 L CB 0.929 42.765 42.059 -0.372 0.000 1.131 101 L HN -0.032 nan 8.230 nan 0.000 0.498 102 V N 4.592 124.431 119.914 -0.125 0.000 2.427 102 V HA 0.309 4.429 4.120 0.000 0.000 0.286 102 V C -0.007 176.051 176.094 -0.060 0.000 1.034 102 V CA -0.914 61.342 62.300 -0.073 0.000 0.893 102 V CB 1.902 33.691 31.823 -0.057 0.000 0.982 102 V HN 0.415 nan 8.190 nan 0.000 0.452 103 V N 7.014 126.909 119.914 -0.032 0.000 2.439 103 V HA 0.228 4.348 4.120 0.000 0.000 0.271 103 V C 0.270 176.361 176.094 -0.004 0.000 1.040 103 V CA 0.068 62.360 62.300 -0.014 0.000 1.002 103 V CB 0.599 32.426 31.823 0.005 0.000 1.000 103 V HN 0.574 nan 8.190 nan 0.000 0.477 104 L N 6.751 127.971 121.223 -0.004 0.000 2.416 104 L HA 0.489 4.829 4.340 0.000 0.000 0.262 104 L C -2.029 174.857 176.870 0.026 0.000 1.093 104 L CA -1.926 52.918 54.840 0.007 0.000 0.801 104 L CB 0.795 42.852 42.059 -0.003 0.000 1.191 104 L HN 0.410 nan 8.230 nan 0.000 0.459 105 P HA 0.219 nan 4.420 nan 0.000 0.266 105 P C -0.013 177.317 177.300 0.050 0.000 1.195 105 P CA 0.500 63.638 63.100 0.064 0.000 0.768 105 P CB 0.496 32.239 31.700 0.072 0.000 0.838 109 S N 0.455 116.205 115.700 0.084 0.000 2.387 109 S HA 0.206 4.676 4.470 0.000 0.000 0.226 109 S C 2.041 176.660 174.600 0.032 0.000 1.026 109 S CA 1.216 59.468 58.200 0.086 0.000 0.972 109 S CB -0.165 63.099 63.200 0.108 0.000 0.814 109 S HN 0.568 nan 8.310 nan 0.000 0.477 110 A N 1.439 124.272 122.820 0.021 0.000 1.898 110 A HA 0.053 4.373 4.320 0.000 0.000 0.216 110 A C 2.071 179.639 177.584 -0.027 0.000 1.181 110 A CA 0.985 53.025 52.037 0.004 0.000 0.620 110 A CB -0.668 18.339 19.000 0.011 0.000 0.819 110 A HN 0.428 nan 8.150 nan 0.000 0.442 111 L N -0.646 120.556 121.223 -0.034 0.000 2.017 111 L HA -0.206 4.134 4.340 0.000 0.000 0.208 111 L C 3.098 179.858 176.870 -0.183 0.000 1.073 111 L CA 1.256 56.047 54.840 -0.080 0.000 0.745 111 L CB -0.510 41.517 42.059 -0.054 0.000 0.894 111 L HN 0.422 nan 8.230 nan 0.000 0.432 112 A N -0.349 122.367 122.820 -0.173 0.000 1.898 112 A HA -0.200 4.121 4.320 0.000 0.000 0.216 112 A C 2.200 179.600 177.584 -0.306 0.000 1.181 112 A CA 1.564 53.401 52.037 -0.334 0.000 0.620 112 A CB -0.674 18.322 19.000 -0.006 0.000 0.819 112 A HN 0.319 nan 8.150 nan 0.000 0.442 113 L N 0.439 121.566 121.223 -0.160 0.000 2.093 113 L HA -0.128 4.212 4.340 0.000 0.000 0.208 113 L C 1.958 178.752 176.870 -0.127 0.000 1.085 113 L CA 2.437 57.194 54.840 -0.138 0.000 0.755 113 L CB -0.742 41.274 42.059 -0.072 0.000 0.904 113 L HN 0.491 nan 8.230 nan 0.000 0.435 114 N N -0.451 118.181 118.700 -0.114 0.000 2.244 114 N HA -0.126 4.614 4.740 0.000 0.000 0.183 114 N C 1.766 177.177 175.510 -0.165 0.000 1.016 114 N CA 1.314 54.314 53.050 -0.083 0.000 0.866 114 N CB -0.107 38.354 38.487 -0.045 0.000 0.980 114 N HN 0.465 nan 8.380 nan 0.000 0.430 115 A N 0.329 122.970 122.820 -0.298 0.000 1.898 115 A HA -0.011 4.309 4.320 0.000 0.000 0.216 115 A C 2.259 179.706 177.584 -0.228 0.000 1.181 115 A CA 0.900 52.692 52.037 -0.409 0.000 0.620 115 A CB -0.657 17.883 19.000 -0.767 0.000 0.819 115 A HN 0.364 nan 8.150 nan 0.000 0.442 116 I N -0.766 119.751 120.570 -0.089 0.000 2.179 116 I HA -0.280 3.891 4.170 0.000 0.000 0.242 116 I C 2.717 178.875 176.117 0.068 0.000 1.088 116 I CA 1.741 63.119 61.300 0.130 0.000 1.357 116 I CB -0.301 37.702 38.000 0.006 0.000 1.051 116 I HN 0.396 nan 8.210 nan 0.000 0.409 117 R N 1.230 121.715 120.500 -0.025 0.000 2.091 117 R HA -0.235 4.105 4.340 0.000 0.000 0.238 117 R C 2.081 178.375 176.300 -0.010 0.000 1.136 117 R CA 1.992 58.078 56.100 -0.024 0.000 0.959 117 R CB -0.210 30.065 30.300 -0.042 0.000 0.856 117 R HN 0.421 nan 8.270 nan 0.000 0.437 118 E N -0.695 119.458 120.200 -0.080 0.000 2.077 118 E HA -0.214 4.136 4.350 0.000 0.000 0.193 118 E C 1.914 178.484 176.600 -0.050 0.000 0.989 118 E CA 1.553 57.883 56.400 -0.117 0.000 0.800 118 E CB -0.203 29.339 29.700 -0.264 0.000 0.746 118 E HN 0.421 nan 8.360 nan 0.000 0.452 119 Y N 1.035 121.408 120.300 0.123 0.000 2.224 119 Y HA -0.200 4.350 4.550 0.000 0.000 0.289 119 Y C 2.135 178.172 175.900 0.227 0.000 1.146 119 Y CA 1.354 59.588 58.100 0.223 0.000 1.182 119 Y CB -0.519 38.071 38.460 0.217 0.000 0.983 119 Y HN 0.095 nan 8.280 nan 0.000 0.524 120 D N -0.426 120.141 120.400 0.279 0.000 2.084 120 D HA -0.155 4.485 4.640 0.000 0.000 0.196 120 D C 2.287 178.664 176.300 0.128 0.000 0.985 120 D CA 1.459 55.572 54.000 0.187 0.000 0.826 120 D CB -0.325 40.537 40.800 0.102 0.000 0.978 120 D HN 0.174 nan 8.370 nan 0.000 0.456 121 A N 0.122 122.993 122.820 0.085 0.000 1.986 121 A HA -0.194 4.126 4.320 0.000 0.000 0.220 121 A C 2.281 179.898 177.584 0.054 0.000 1.171 121 A CA 2.516 54.585 52.037 0.053 0.000 0.640 121 A CB -1.086 17.936 19.000 0.038 0.000 0.811 121 A HN 0.408 nan 8.150 nan 0.000 0.451 122 S N -1.190 114.558 115.700 0.080 0.000 2.442 122 S HA 0.182 4.652 4.470 0.000 0.000 0.236 122 S C 1.695 176.300 174.600 0.009 0.000 1.007 122 S CA 1.410 59.642 58.200 0.053 0.000 0.965 122 S CB -0.945 62.313 63.200 0.097 0.000 0.773 122 S HN 2.044 nan 8.310 nan 0.000 0.504 123 G N 1.334 110.149 108.800 0.025 0.000 2.166 123 G HA2 -0.334 3.627 3.960 0.000 0.000 0.260 123 G HA3 -0.334 3.627 3.960 0.000 0.000 0.260 123 G C 0.670 175.519 174.900 -0.084 0.000 0.986 123 G CA 0.761 45.858 45.100 -0.006 0.000 0.683 123 G HN 0.629 nan 8.290 nan 0.000 0.527 124 K N -1.273 118.993 120.400 -0.224 0.000 2.426 124 K HA 0.254 4.574 4.320 0.000 0.000 0.193 124 K C 0.102 176.327 176.600 -0.624 0.000 1.028 124 K CA 0.523 56.517 56.287 -0.489 0.000 1.047 124 K CB 0.279 32.332 32.500 -0.745 0.000 0.821 124 K HN 0.531 nan 8.250 nan 0.000 0.513 125 Y N -0.353 119.969 120.300 0.037 0.000 2.536 125 Y HA 0.193 4.743 4.550 0.000 0.000 0.347 125 Y C 0.639 176.551 175.900 0.020 0.000 1.000 125 Y CA -1.324 56.788 58.100 0.019 0.000 1.051 125 Y CB 1.416 39.883 38.460 0.013 0.000 1.259 125 Y HN -0.186 nan 8.280 nan 0.000 0.468 126 D N 0.178 120.681 120.400 0.173 0.000 2.201 126 D HA 0.046 4.686 4.640 0.000 0.000 0.209 126 D C -0.149 176.209 176.300 0.097 0.000 0.961 126 D CA 1.192 55.255 54.000 0.104 0.000 0.861 126 D CB 0.451 41.294 40.800 0.072 0.000 0.997 126 D HN 0.473 nan 8.370 nan 0.000 0.486 127 T N 0.845 115.453 114.554 0.091 0.000 2.861 127 T HA 0.550 4.900 4.350 0.000 0.000 0.287 127 T C -0.038 174.651 174.700 -0.018 0.000 1.003 127 T CA -0.497 61.622 62.100 0.032 0.000 0.977 127 T CB 2.319 71.188 68.868 0.000 0.000 0.996 127 T HN -0.138 nan 8.240 nan 0.000 0.448 128 I N 2.871 123.418 120.570 -0.038 0.000 2.390 128 I HA 0.341 4.511 4.170 0.000 0.000 0.283 128 I C -0.470 175.612 176.117 -0.058 0.000 1.016 128 I CA -0.965 60.278 61.300 -0.094 0.000 1.151 128 I CB 1.519 39.498 38.000 -0.036 0.000 1.293 128 I HN 0.276 nan 8.210 nan 0.000 0.458 129 V N 6.917 126.781 119.914 -0.083 0.000 2.385 129 V HA 0.109 4.230 4.120 0.000 0.000 0.269 129 V C -0.536 175.571 176.094 0.022 0.000 1.043 129 V CA -0.502 61.771 62.300 -0.044 0.000 0.906 129 V CB 0.736 32.526 31.823 -0.055 0.000 0.995 129 V HN 0.439 nan 8.190 nan 0.000 0.467 130 Y N 4.225 124.481 120.300 -0.073 0.000 2.385 130 Y HA 0.448 4.998 4.550 0.000 0.000 0.341 130 Y C 0.123 176.030 175.900 0.011 0.000 0.965 130 Y CA -1.680 56.394 58.100 -0.043 0.000 1.180 130 Y CB 1.106 39.570 38.460 0.007 0.000 1.139 130 Y HN 0.715 nan 8.280 nan 0.000 0.502 131 D N 4.887 125.045 120.400 -0.404 0.000 2.483 131 D HA 0.306 4.946 4.640 0.000 0.000 0.220 131 D C 0.354 176.259 176.300 -0.660 0.000 1.173 131 D CA 0.225 54.013 54.000 -0.354 0.000 0.964 131 D CB 0.031 40.708 40.800 -0.205 0.000 1.046 131 D HN 0.807 nan 8.370 nan 0.000 0.517 132 G N 0.858 109.169 108.800 -0.815 0.000 2.641 132 G HA2 0.214 4.174 3.960 0.000 0.000 0.239 132 G HA3 0.214 4.174 3.960 0.000 0.000 0.239 132 G C 1.069 175.861 174.900 -0.180 0.000 1.402 132 G CA 0.104 44.811 45.100 -0.656 0.000 1.046 132 G HN 0.355 nan 8.290 nan 0.000 0.565 133 T N -3.278 111.261 114.554 -0.025 0.000 3.113 133 T HA 0.279 4.629 4.350 0.000 0.000 0.256 133 T C 1.844 176.569 174.700 0.041 0.000 1.131 133 T CA 1.144 63.247 62.100 0.005 0.000 1.074 133 T CB -0.154 68.720 68.868 0.011 0.000 0.944 133 T HN 2.052 nan 8.240 nan 0.000 0.516 134 G N 2.494 111.339 108.800 0.076 0.000 2.258 134 G HA2 -0.202 3.758 3.960 0.000 0.000 0.274 134 G HA3 -0.202 3.758 3.960 0.000 0.000 0.274 134 G C -0.260 174.720 174.900 0.133 0.000 1.021 134 G CA 0.598 45.763 45.100 0.109 0.000 0.798 134 G HN 0.962 nan 8.290 nan 0.000 0.507 135 D N -2.953 117.547 120.400 0.167 0.000 2.958 135 D HA 0.709 5.349 4.640 0.000 0.000 0.306 135 D C 1.465 177.930 176.300 0.275 0.000 1.226 135 D CA 0.262 54.388 54.000 0.210 0.000 1.032 135 D CB 0.256 41.172 40.800 0.194 0.000 1.400 135 D HN 0.662 nan 8.370 nan 0.000 0.587 136 A N -0.783 122.239 122.820 0.337 0.000 2.024 136 A HA -0.068 4.252 4.320 0.000 0.000 0.220 136 A C 1.824 179.560 177.584 0.254 0.000 1.164 136 A CA 1.253 53.457 52.037 0.279 0.000 0.643 136 A CB -1.102 18.051 19.000 0.255 0.000 0.806 136 A HN 0.421 nan 8.150 nan 0.000 0.451 137 F N 0.144 120.158 119.950 0.106 0.000 2.206 137 F HA -0.054 4.473 4.527 0.000 0.000 0.298 137 F C 2.665 178.534 175.800 0.115 0.000 1.090 137 F CA 1.565 59.626 58.000 0.101 0.000 1.323 137 F CB -1.147 37.910 39.000 0.095 0.000 1.028 137 F HN 0.107 nan 8.300 nan 0.000 0.492 138 T N 0.734 115.486 114.554 0.331 0.000 2.821 138 T HA -0.107 4.243 4.350 0.000 0.000 0.267 138 T C 2.245 177.062 174.700 0.195 0.000 1.046 138 T CA 1.036 63.298 62.100 0.270 0.000 1.139 138 T CB -0.441 68.582 68.868 0.259 0.000 0.871 138 T HN 0.160 nan 8.240 nan 0.000 0.454 139 L N -0.019 121.305 121.223 0.168 0.000 2.046 139 L HA -0.017 4.323 4.340 0.000 0.000 0.208 139 L C 1.918 178.838 176.870 0.084 0.000 1.077 139 L CA 0.955 55.864 54.840 0.114 0.000 0.747 139 L CB -0.442 41.678 42.059 0.102 0.000 0.896 139 L HN 0.135 nan 8.230 nan 0.000 0.432 143 G N 0.254 109.081 108.800 0.045 0.000 2.920 143 G HA2 0.036 3.996 3.960 0.000 0.000 0.208 143 G HA3 0.036 3.996 3.960 0.000 0.000 0.208 143 G C 1.240 176.174 174.900 0.058 0.000 1.159 143 G CA 0.035 45.163 45.100 0.047 0.000 0.784 143 G HN 0.111 nan 8.290 nan 0.000 0.535 144 L N 0.519 121.774 121.223 0.053 0.000 2.021 144 L HA -0.119 4.221 4.340 0.000 0.000 0.215 144 L C 0.246 177.162 176.870 0.077 0.000 1.074 144 L CA 1.661 56.541 54.840 0.067 0.000 0.760 144 L CB -0.907 41.181 42.059 0.049 0.000 0.889 144 L HN 0.175 nan 8.230 nan 0.000 0.433 145 P HA -0.198 nan 4.420 nan 0.000 0.214 145 P C 1.299 178.640 177.300 0.068 0.000 1.163 145 P CA 1.356 64.474 63.100 0.030 0.000 0.889 145 P CB 0.121 31.805 31.700 -0.026 0.000 0.790 146 E N -0.740 119.502 120.200 0.070 0.000 2.031 146 E HA -0.128 4.222 4.350 0.000 0.000 0.193 146 E C 2.150 178.859 176.600 0.181 0.000 0.994 146 E CA 1.648 58.108 56.400 0.098 0.000 0.800 146 E CB -0.715 29.030 29.700 0.076 0.000 0.752 146 E HN 0.094 nan 8.360 nan 0.000 0.447 147 S N 0.369 116.184 115.700 0.191 0.000 2.359 147 S HA -0.162 4.308 4.470 0.000 0.000 0.224 147 S C 1.981 176.849 174.600 0.446 0.000 1.035 147 S CA 1.078 59.463 58.200 0.309 0.000 1.018 147 S CB -0.367 62.988 63.200 0.258 0.000 0.876 147 S HN 0.199 nan 8.310 nan 0.000 0.448 148 L N 1.215 122.620 121.223 0.302 0.000 2.046 148 L HA -0.105 4.235 4.340 0.000 0.000 0.208 148 L C 2.801 179.825 176.870 0.257 0.000 1.077 148 L CA 1.357 56.363 54.840 0.276 0.000 0.747 148 L CB -0.806 41.351 42.059 0.163 0.000 0.896 148 L HN 0.367 nan 8.230 nan 0.000 0.432 149 S N -0.527 115.292 115.700 0.198 0.000 2.370 149 S HA -0.268 4.202 4.470 0.000 0.000 0.226 149 S C 1.760 176.456 174.600 0.159 0.000 1.033 149 S CA 1.489 59.771 58.200 0.135 0.000 1.011 149 S CB -0.425 62.824 63.200 0.080 0.000 0.852 149 S HN 0.554 nan 8.310 nan 0.000 0.457 150 W N 0.631 121.987 121.300 0.092 0.000 2.381 150 W HA -0.041 4.619 4.660 0.000 0.000 0.301 150 W C 1.722 178.283 176.519 0.069 0.000 1.205 150 W CA 1.368 58.743 57.345 0.049 0.000 1.285 150 W CB -0.740 28.710 29.460 -0.016 0.000 1.133 150 W HN 0.380 nan 8.180 nan 0.000 0.521 151 Y N -0.183 120.166 120.300 0.082 0.000 2.165 151 Y HA -0.286 4.264 4.550 0.000 0.000 0.286 151 Y C 2.526 178.402 175.900 -0.041 0.000 1.155 151 Y CA 2.206 60.287 58.100 -0.032 0.000 1.164 151 Y CB -0.994 37.542 38.460 0.128 0.000 0.978 151 Y HN -0.236 nan 8.280 nan 0.000 0.513 152 V N 0.069 120.052 119.914 0.116 0.000 2.261 152 V HA -0.332 3.788 4.120 0.000 0.000 0.246 152 V C 2.400 178.482 176.094 -0.020 0.000 1.047 152 V CA 2.251 64.593 62.300 0.070 0.000 1.015 152 V CB -0.632 31.227 31.823 0.060 0.000 0.642 152 V HN 0.309 nan 8.190 nan 0.000 0.446 153 R N -0.012 120.428 120.500 -0.099 0.000 2.105 153 R HA -0.238 4.102 4.340 0.000 0.000 0.239 153 R C 2.386 178.536 176.300 -0.251 0.000 1.135 153 R CA 2.103 58.127 56.100 -0.126 0.000 0.967 153 R CB -0.177 30.080 30.300 -0.073 0.000 0.861 153 R HN 0.355 nan 8.270 nan 0.000 0.442 154 R N -0.896 119.274 120.500 -0.549 0.000 2.140 154 R HA 0.055 4.395 4.340 0.000 0.000 0.213 154 R C 1.449 177.397 176.300 -0.587 0.000 1.059 154 R CA 1.342 57.028 56.100 -0.691 0.000 1.000 154 R CB -0.139 29.364 30.300 -1.328 0.000 0.910 154 R HN 0.234 nan 8.270 nan 0.000 0.455 155 F N -0.714 119.099 119.950 -0.228 0.000 2.505 155 F HA 0.254 4.781 4.527 0.000 0.000 0.289 155 F C 2.080 177.959 175.800 0.132 0.000 1.101 155 F CA 0.123 58.122 58.000 -0.002 0.000 1.446 155 F CB -0.068 39.031 39.000 0.164 0.000 1.123 155 F HN -0.103 nan 8.300 nan 0.000 0.564 156 R N 0.950 121.581 120.500 0.217 0.000 2.103 156 R HA -0.195 4.145 4.340 0.000 0.000 0.242 156 R C 2.011 178.392 176.300 0.135 0.000 1.142 156 R CA 1.644 57.853 56.100 0.182 0.000 0.960 156 R CB -0.685 29.668 30.300 0.088 0.000 0.858 156 R HN 0.181 nan 8.270 nan 0.000 0.439 157 Q N -0.158 119.667 119.800 0.041 0.000 2.030 157 Q HA -0.078 4.262 4.340 0.000 0.000 0.204 157 Q C 2.112 178.108 176.000 -0.008 0.000 0.986 157 Q CA 1.872 57.676 55.803 0.002 0.000 0.843 157 Q CB -0.348 28.360 28.738 -0.049 0.000 0.904 157 Q HN 0.330 nan 8.270 nan 0.000 0.420 158 L N -1.036 120.147 121.223 -0.067 0.000 2.081 158 L HA -0.197 4.143 4.340 0.000 0.000 0.212 158 L C 1.982 178.751 176.870 -0.168 0.000 1.080 158 L CA 1.112 55.855 54.840 -0.161 0.000 0.754 158 L CB -0.438 41.446 42.059 -0.292 0.000 0.893 158 L HN 0.206 nan 8.230 nan 0.000 0.433 159 F N -1.008 118.970 119.950 0.046 0.000 2.179 159 F HA -0.086 4.441 4.527 0.000 0.000 0.292 159 F C 2.345 178.160 175.800 0.024 0.000 1.089 159 F CA 0.820 58.848 58.000 0.046 0.000 1.295 159 F CB -0.647 38.389 39.000 0.061 0.000 1.041 159 F HN -0.284 nan 8.300 nan 0.000 0.487 160 V N 0.477 120.513 119.914 0.203 0.000 2.237 160 V HA -0.276 3.844 4.120 0.000 0.000 0.245 160 V C 1.399 177.531 176.094 0.064 0.000 1.046 160 V CA 1.853 64.219 62.300 0.111 0.000 1.007 160 V CB -0.654 31.216 31.823 0.079 0.000 0.638 160 V HN 0.332 nan 8.190 nan 0.000 0.445 161 N N 0.274 118.996 118.700 0.037 0.000 2.413 161 N HA -0.009 4.731 4.740 0.000 0.000 0.207 161 N C 1.439 176.949 175.510 0.000 0.000 1.206 161 N CA 0.973 54.030 53.050 0.012 0.000 0.832 161 N CB 0.472 38.956 38.487 -0.004 0.000 1.037 161 N HN 0.675 nan 8.380 nan 0.000 0.467 162 S N -1.233 114.474 115.700 0.011 0.000 2.818 162 S HA 0.078 4.548 4.470 0.000 0.000 0.251 162 S C 0.443 175.056 174.600 0.022 0.000 1.083 162 S CA -0.206 57.991 58.200 -0.004 0.000 0.871 162 S CB 0.419 63.594 63.200 -0.042 0.000 0.831 162 S HN -0.092 nan 8.310 nan 0.000 0.470 163 D N 1.998 122.429 120.400 0.052 0.000 2.970 163 D HA 0.303 4.943 4.640 0.000 0.000 0.282 163 D C 0.551 176.880 176.300 0.047 0.000 1.291 163 D CA -0.287 53.749 54.000 0.060 0.000 0.967 163 D CB 0.225 41.083 40.800 0.098 0.000 1.017 163 D HN 0.215 nan 8.370 nan 0.000 0.512 164 L N 0.614 121.856 121.223 0.031 0.000 2.622 164 L HA 0.125 4.465 4.340 0.000 0.000 0.233 164 L C 2.123 179.007 176.870 0.022 0.000 1.156 164 L CA 0.571 55.425 54.840 0.024 0.000 0.866 164 L CB -0.877 41.192 42.059 0.016 0.000 0.980 164 L HN 0.288 nan 8.230 nan 0.000 0.448 165 G N -0.297 108.519 108.800 0.026 0.000 2.421 165 G HA2 -0.161 3.799 3.960 0.000 0.000 0.217 165 G HA3 -0.161 3.799 3.960 0.000 0.000 0.217 165 G C 1.058 175.972 174.900 0.023 0.000 1.143 165 G CA 0.378 45.491 45.100 0.023 0.000 0.784 165 G HN 0.237 nan 8.290 nan 0.000 0.541 194 P HA -0.152 nan 4.420 nan 0.000 0.217 194 P C 0.618 177.900 177.300 -0.029 0.000 1.151 194 P CA 1.293 64.365 63.100 -0.047 0.000 0.828 194 P CB 0.318 31.981 31.700 -0.061 0.000 0.788 195 T N 0.672 115.216 114.554 -0.017 0.000 2.699 195 T HA -0.124 4.226 4.350 0.000 0.000 0.268 195 T C 1.722 176.425 174.700 0.005 0.000 1.036 195 T CA 1.729 63.827 62.100 -0.002 0.000 1.147 195 T CB -0.651 68.219 68.868 0.004 0.000 0.862 195 T HN 0.189 nan 8.240 nan 0.000 0.446 196 N N 1.251 119.952 118.700 0.002 0.000 2.135 196 N HA -0.048 4.692 4.740 0.000 0.000 0.186 196 N C 2.102 177.622 175.510 0.016 0.000 1.027 196 N CA 0.842 53.898 53.050 0.009 0.000 0.849 196 N CB -0.470 38.020 38.487 0.005 0.000 1.002 196 N HN 0.411 nan 8.380 nan 0.000 0.425 197 Q N 0.696 120.498 119.800 0.004 0.000 2.112 197 Q HA -0.079 4.261 4.340 0.000 0.000 0.206 197 Q C 2.231 178.249 176.000 0.031 0.000 0.987 197 Q CA 1.080 56.885 55.803 0.004 0.000 0.858 197 Q CB -0.443 28.274 28.738 -0.036 0.000 0.905 197 Q HN 0.227 nan 8.270 nan 0.000 0.420 198 V N 1.835 121.759 119.914 0.018 0.000 2.255 198 V HA -0.202 3.918 4.120 0.000 0.000 0.243 198 V C 1.998 178.153 176.094 0.103 0.000 1.038 198 V CA 1.625 63.955 62.300 0.050 0.000 1.008 198 V CB -0.610 31.223 31.823 0.016 0.000 0.645 198 V HN 0.324 nan 8.190 nan 0.000 0.449 199 N N 0.570 119.304 118.700 0.058 0.000 2.205 199 N HA -0.155 4.585 4.740 0.000 0.000 0.186 199 N C 1.678 177.215 175.510 0.046 0.000 1.015 199 N CA 1.607 54.682 53.050 0.042 0.000 0.862 199 N CB -0.536 37.958 38.487 0.011 0.000 0.986 199 N HN 0.609 nan 8.380 nan 0.000 0.429 200 N N -0.313 118.425 118.700 0.063 0.000 2.106 200 N HA -0.116 4.624 4.740 0.000 0.000 0.188 200 N C 1.576 177.141 175.510 0.091 0.000 1.029 200 N CA 0.640 53.726 53.050 0.059 0.000 0.848 200 N CB -0.181 38.343 38.487 0.061 0.000 1.007 200 N HN 0.096 nan 8.380 nan 0.000 0.423 201 F N 1.907 121.845 119.950 -0.020 0.000 2.095 201 F HA -0.123 4.404 4.527 0.000 0.000 0.298 201 F C 1.837 177.628 175.800 -0.015 0.000 1.104 201 F CA 1.327 59.316 58.000 -0.018 0.000 1.232 201 F CB -0.298 38.690 39.000 -0.020 0.000 0.987 201 F HN -0.025 nan 8.300 nan 0.000 0.475 202 L N -0.331 120.939 121.223 0.079 0.000 2.093 202 L HA -0.206 4.134 4.340 0.000 0.000 0.208 202 L C 2.095 178.921 176.870 -0.072 0.000 1.085 202 L CA 1.316 56.148 54.840 -0.014 0.000 0.755 202 L CB -0.883 41.218 42.059 0.070 0.000 0.904 202 L HN 0.085 nan 8.230 nan 0.000 0.435 203 D N 0.030 120.398 120.400 -0.054 0.000 2.144 203 D HA -0.136 4.504 4.640 0.000 0.000 0.200 203 D C 2.182 178.431 176.300 -0.084 0.000 0.978 203 D CA 0.912 54.870 54.000 -0.071 0.000 0.833 203 D CB -0.070 40.692 40.800 -0.063 0.000 0.961 203 D HN 0.092 nan 8.370 nan 0.000 0.470 204 K N 0.474 120.810 120.400 -0.107 0.000 2.148 204 K HA -0.007 4.313 4.320 0.000 0.000 0.204 204 K C 2.056 178.566 176.600 -0.149 0.000 1.050 204 K CA 0.858 57.074 56.287 -0.120 0.000 0.942 204 K CB -0.763 31.657 32.500 -0.134 0.000 0.724 204 K HN 0.216 nan 8.250 nan 0.000 0.446 205 G N 1.454 110.131 108.800 -0.204 0.000 2.408 205 G HA2 -0.197 3.763 3.960 0.000 0.000 0.215 205 G HA3 -0.197 3.763 3.960 0.000 0.000 0.215 205 G C 1.498 176.341 174.900 -0.094 0.000 1.156 205 G CA 0.236 45.230 45.100 -0.178 0.000 0.793 205 G HN 0.275 nan 8.290 nan 0.000 0.535 206 K N 0.269 120.623 120.400 -0.076 0.000 2.097 206 K HA -0.045 4.276 4.320 0.000 0.000 0.205 206 K C 2.248 178.829 176.600 -0.032 0.000 1.050 206 K CA 1.079 57.341 56.287 -0.042 0.000 0.938 206 K CB -0.111 32.363 32.500 -0.042 0.000 0.718 206 K HN 0.405 nan 8.250 nan 0.000 0.442 207 E N 0.982 121.157 120.200 -0.042 0.000 2.017 207 E HA -0.207 4.143 4.350 0.000 0.000 0.193 207 E C 2.068 178.658 176.600 -0.018 0.000 0.997 207 E CA 1.143 57.528 56.400 -0.026 0.000 0.804 207 E CB -0.068 29.613 29.700 -0.032 0.000 0.757 207 E HN 0.282 nan 8.360 nan 0.000 0.448 208 A N 1.299 124.101 122.820 -0.030 0.000 1.892 208 A HA -0.224 4.096 4.320 0.000 0.000 0.218 208 A C 2.194 179.773 177.584 -0.008 0.000 1.188 208 A CA 1.697 53.722 52.037 -0.020 0.000 0.631 208 A CB -0.898 18.080 19.000 -0.036 0.000 0.822 208 A HN 0.413 nan 8.150 nan 0.000 0.447 209 L N -0.430 120.785 121.223 -0.013 0.000 2.127 209 L HA -0.067 4.273 4.340 0.000 0.000 0.211 209 L C 2.386 179.265 176.870 0.016 0.000 1.089 209 L CA 2.256 57.097 54.840 0.001 0.000 0.757 209 L CB -0.564 41.495 42.059 -0.000 0.000 0.899 209 L HN 0.327 nan 8.230 nan 0.000 0.434 210 A N -1.761 121.068 122.820 0.016 0.000 2.218 210 A HA 0.009 4.329 4.320 0.000 0.000 0.209 210 A C 0.718 178.320 177.584 0.030 0.000 1.168 210 A CA 0.390 52.444 52.037 0.028 0.000 0.804 210 A CB -0.540 18.477 19.000 0.028 0.000 0.834 210 A HN 0.466 nan 8.150 nan 0.000 0.482 211 D N 0.142 120.557 120.400 0.024 0.000 2.359 211 D HA 0.240 4.880 4.640 0.000 0.000 0.230 211 D C -1.705 174.615 176.300 0.033 0.000 1.118 211 D CA -2.288 51.729 54.000 0.027 0.000 0.844 211 D CB 1.457 42.269 40.800 0.021 0.000 1.059 211 D HN 0.041 nan 8.370 nan 0.000 0.493 212 P HA -0.137 nan 4.420 nan 0.000 0.223 212 P C 0.661 177.996 177.300 0.059 0.000 1.144 212 P CA 0.809 63.939 63.100 0.050 0.000 0.783 212 P CB 0.436 32.167 31.700 0.051 0.000 0.771 213 K N -0.719 119.712 120.400 0.051 0.000 2.361 213 K HA 0.071 4.391 4.320 0.000 0.000 0.196 213 K C 2.043 178.671 176.600 0.045 0.000 1.039 213 K CA 0.365 56.684 56.287 0.053 0.000 1.001 213 K CB 0.221 32.748 32.500 0.045 0.000 0.795 213 K HN 0.087 nan 8.250 nan 0.000 0.495 214 R N 0.222 120.743 120.500 0.036 0.000 2.167 214 R HA 0.167 4.507 4.340 0.000 0.000 0.201 214 R C 0.449 176.763 176.300 0.022 0.000 1.024 214 R CA 0.467 56.583 56.100 0.027 0.000 1.053 214 R CB 0.600 30.910 30.300 0.016 0.000 0.987 214 R HN -0.107 nan 8.270 nan 0.000 0.493 215 V N 0.422 120.351 119.914 0.024 0.000 2.733 215 V HA 0.738 4.858 4.120 0.000 0.000 0.306 215 V C -0.941 175.169 176.094 0.026 0.000 1.084 215 V CA -1.072 61.238 62.300 0.017 0.000 0.905 215 V CB 1.881 33.710 31.823 0.010 0.000 1.010 215 V HN 0.265 nan 8.190 nan 0.000 0.424 216 A N 3.177 126.010 122.820 0.022 0.000 2.574 216 A HA 1.039 5.359 4.320 0.000 0.000 0.297 216 A C -0.766 176.815 177.584 -0.005 0.000 1.062 216 A CA -0.069 51.985 52.037 0.028 0.000 0.686 216 A CB 2.015 21.084 19.000 0.116 0.000 1.285 216 A HN 1.815 nan 8.150 nan 0.000 0.403 217 A N 0.527 123.312 122.820 -0.058 0.000 2.423 217 A HA 0.933 5.253 4.320 0.000 0.000 0.304 217 A C -1.516 175.987 177.584 -0.136 0.000 1.104 217 A CA -0.426 51.561 52.037 -0.082 0.000 0.757 217 A CB 0.893 19.864 19.000 -0.048 0.000 1.313 217 A HN 0.925 nan 8.150 nan 0.000 0.423 218 F N 0.259 120.108 119.950 -0.169 0.000 2.532 218 F HA 0.570 5.098 4.527 0.000 0.000 0.321 218 F C 0.042 175.898 175.800 0.094 0.000 1.089 218 F CA -0.612 57.407 58.000 0.032 0.000 0.926 218 F CB 1.860 41.014 39.000 0.256 0.000 1.168 218 F HN 0.421 nan 8.300 nan 0.000 0.459 219 L N 2.993 124.258 121.223 0.071 0.000 2.395 219 L HA 0.660 5.000 4.340 0.000 0.000 0.269 219 L C -0.665 176.234 176.870 0.049 0.000 1.133 219 L CA -0.824 54.020 54.840 0.006 0.000 0.812 219 L CB 1.042 42.975 42.059 -0.210 0.000 1.125 219 L HN 0.253 nan 8.230 nan 0.000 0.452 220 V N 1.345 121.291 119.914 0.053 0.000 2.577 220 V HA 0.658 4.778 4.120 0.000 0.000 0.303 220 V C -0.210 175.885 176.094 0.003 0.000 1.042 220 V CA -0.325 61.992 62.300 0.028 0.000 0.872 220 V CB 1.972 33.824 31.823 0.049 0.000 0.998 220 V HN 0.894 nan 8.190 nan 0.000 0.423 221 T N 2.416 116.956 114.554 -0.024 0.000 2.786 221 T HA 0.611 4.961 4.350 0.000 0.000 0.316 221 T C -0.355 174.346 174.700 0.003 0.000 1.503 221 T CA 0.264 62.367 62.100 0.006 0.000 1.019 221 T CB 2.042 70.929 68.868 0.032 0.000 1.415 221 T HN 0.968 nan 8.240 nan 0.000 0.496 222 T N 0.188 114.757 114.554 0.024 0.000 2.910 222 T HA 0.708 5.058 4.350 0.000 0.000 0.279 222 T C 1.516 176.244 174.700 0.046 0.000 0.989 222 T CA -0.083 62.030 62.100 0.021 0.000 0.968 222 T CB 0.857 69.734 68.868 0.016 0.000 1.135 222 T HN 0.830 nan 8.240 nan 0.000 0.562 223 A N -0.223 122.622 122.820 0.041 0.000 2.235 223 A HA 0.154 4.474 4.320 0.000 0.000 0.208 223 A C 0.922 178.537 177.584 0.052 0.000 1.172 223 A CA 0.181 52.251 52.037 0.056 0.000 0.786 223 A CB -1.017 18.007 19.000 0.040 0.000 0.804 223 A HN 0.872 nan 8.150 nan 0.000 0.479 224 D N 0.251 120.677 120.400 0.043 0.000 2.472 224 D HA 0.094 4.734 4.640 0.000 0.000 0.248 224 D C -1.577 174.750 176.300 0.046 0.000 1.174 224 D CA -1.733 52.289 54.000 0.036 0.000 0.883 224 D CB 0.947 41.765 40.800 0.030 0.000 1.149 224 D HN 0.029 nan 8.370 nan 0.000 0.488 225 P HA -0.126 nan 4.420 nan 0.000 0.217 225 P C 1.493 178.814 177.300 0.035 0.000 1.148 225 P CA 0.980 64.099 63.100 0.032 0.000 0.828 225 P CB 0.165 31.875 31.700 0.018 0.000 0.783 226 L N -0.809 120.432 121.223 0.031 0.000 2.093 226 L HA -0.129 4.211 4.340 0.000 0.000 0.208 226 L C 2.355 179.254 176.870 0.048 0.000 1.085 226 L CA 1.428 56.286 54.840 0.030 0.000 0.755 226 L CB -0.805 41.267 42.059 0.021 0.000 0.904 226 L HN 0.022 nan 8.230 nan 0.000 0.435 227 E N -0.257 119.979 120.200 0.059 0.000 2.107 227 E HA -0.137 4.213 4.350 0.000 0.000 0.191 227 E C 2.329 179.004 176.600 0.124 0.000 0.982 227 E CA 0.912 57.360 56.400 0.080 0.000 0.809 227 E CB 0.063 29.804 29.700 0.069 0.000 0.756 227 E HN 0.247 nan 8.360 nan 0.000 0.459 228 V N 1.138 121.134 119.914 0.135 0.000 2.287 228 V HA -0.231 3.890 4.120 0.000 0.000 0.248 228 V C 2.351 178.530 176.094 0.143 0.000 1.053 228 V CA 1.549 63.970 62.300 0.203 0.000 1.027 228 V CB -0.417 31.490 31.823 0.139 0.000 0.646 228 V HN 0.175 nan 8.190 nan 0.000 0.447 229 V N -0.350 119.610 119.914 0.077 0.000 2.490 229 V HA -0.234 3.886 4.120 0.000 0.000 0.250 229 V C 2.521 178.684 176.094 0.116 0.000 1.061 229 V CA 2.547 64.884 62.300 0.062 0.000 1.064 229 V CB -0.036 31.803 31.823 0.026 0.000 0.670 229 V HN 0.650 nan 8.190 nan 0.000 0.461 230 S N 0.296 116.068 115.700 0.119 0.000 2.356 230 S HA -0.174 4.296 4.470 0.000 0.000 0.223 230 S C 1.916 176.649 174.600 0.222 0.000 1.032 230 S CA 1.756 60.045 58.200 0.148 0.000 1.005 230 S CB -0.360 62.908 63.200 0.113 0.000 0.867 230 S HN 0.749 nan 8.310 nan 0.000 0.449 231 V N 0.533 120.578 119.914 0.219 0.000 2.667 231 V HA 0.030 4.150 4.120 0.000 0.000 0.252 231 V C 2.009 178.295 176.094 0.320 0.000 1.065 231 V CA 1.213 63.659 62.300 0.243 0.000 1.083 231 V CB -0.758 31.184 31.823 0.199 0.000 0.692 231 V HN 0.250 nan 8.190 nan 0.000 0.468 232 R N -1.018 119.679 120.500 0.327 0.000 2.092 232 R HA -0.063 4.277 4.340 0.000 0.000 0.231 232 R C 2.269 178.662 176.300 0.156 0.000 1.119 232 R CA 1.913 58.213 56.100 0.333 0.000 0.970 232 R CB -0.528 29.851 30.300 0.131 0.000 0.864 232 R HN 0.679 nan 8.270 nan 0.000 0.440 233 Y N 0.886 121.190 120.300 0.007 0.000 2.163 233 Y HA -0.199 4.352 4.550 0.000 0.000 0.288 233 Y C 1.856 177.743 175.900 -0.021 0.000 1.136 233 Y CA 1.230 59.283 58.100 -0.079 0.000 1.147 233 Y CB -0.110 38.372 38.460 0.037 0.000 0.987 233 Y HN -0.079 nan 8.280 nan 0.000 0.509 234 L N -0.571 120.762 121.223 0.183 0.000 2.083 234 L HA -0.226 4.114 4.340 0.000 0.000 0.209 234 L C 2.139 179.068 176.870 0.099 0.000 1.083 234 L CA 1.509 56.422 54.840 0.122 0.000 0.752 234 L CB -1.799 40.375 42.059 0.192 0.000 0.899 234 L HN 0.575 nan 8.230 nan 0.000 0.433 235 W N 0.808 122.052 121.300 -0.093 0.000 2.317 235 W HA -0.190 4.470 4.660 0.000 0.000 0.318 235 W C 2.380 178.755 176.519 -0.241 0.000 1.227 235 W CA 2.039 59.317 57.345 -0.112 0.000 1.269 235 W CB -1.098 28.320 29.460 -0.070 0.000 1.155 235 W HN 0.198 nan 8.180 nan 0.000 0.484 236 G N -0.499 108.045 108.800 -0.426 0.000 2.418 236 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 236 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 236 G C 1.677 176.427 174.900 -0.250 0.000 1.158 236 G CA 1.407 46.039 45.100 -0.780 0.000 0.771 236 G HN 0.300 nan 8.290 nan 0.000 0.545 237 S N 1.080 116.669 115.700 -0.184 0.000 2.383 237 S HA -0.045 4.425 4.470 0.000 0.000 0.229 237 S C 2.759 177.371 174.600 0.020 0.000 1.030 237 S CA 1.212 59.407 58.200 -0.008 0.000 1.002 237 S CB -0.350 62.794 63.200 -0.094 0.000 0.829 237 S HN 0.592 nan 8.310 nan 0.000 0.467 238 A N 1.435 124.273 122.820 0.030 0.000 1.933 238 A HA -0.128 4.192 4.320 0.000 0.000 0.218 238 A C 2.152 179.773 177.584 0.063 0.000 1.175 238 A CA 1.147 53.227 52.037 0.071 0.000 0.628 238 A CB -0.493 18.580 19.000 0.122 0.000 0.814 238 A HN 0.342 nan 8.150 nan 0.000 0.444 239 Q N -0.229 119.589 119.800 0.030 0.000 2.124 239 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 239 Q C 2.100 178.121 176.000 0.035 0.000 0.977 239 Q CA 1.348 57.169 55.803 0.030 0.000 0.850 239 Q CB -0.540 28.150 28.738 -0.080 0.000 0.901 239 Q HN 0.675 nan 8.270 nan 0.000 0.429 240 Q N 0.244 120.063 119.800 0.032 0.000 2.181 240 Q HA -0.129 4.211 4.340 0.000 0.000 0.205 240 Q C 2.014 178.025 176.000 0.019 0.000 0.980 240 Q CA 1.163 56.979 55.803 0.021 0.000 0.862 240 Q CB -0.114 28.631 28.738 0.012 0.000 0.905 240 Q HN 0.628 nan 8.270 nan 0.000 0.429 241 I N -4.643 115.946 120.570 0.031 0.000 3.875 241 I HA 0.364 4.534 4.170 0.000 0.000 0.329 241 I C 0.953 177.095 176.117 0.042 0.000 1.295 241 I CA 0.606 61.927 61.300 0.034 0.000 1.129 241 I CB 0.237 38.261 38.000 0.040 0.000 1.008 241 I HN 0.103 nan 8.210 nan 0.000 0.413 242 G N 1.970 110.800 108.800 0.050 0.000 2.143 242 G HA2 -0.274 3.686 3.960 0.000 0.000 0.249 242 G HA3 -0.274 3.686 3.960 0.000 0.000 0.249 242 G C -0.196 174.740 174.900 0.060 0.000 0.981 242 G CA 0.227 45.361 45.100 0.057 0.000 0.665 242 G HN 0.430 nan 8.290 nan 0.000 0.528 243 L N 2.464 123.726 121.223 0.065 0.000 2.281 243 L HA 0.664 5.004 4.340 0.000 0.000 0.285 243 L C 0.694 177.612 176.870 0.080 0.000 1.074 243 L CA -0.143 54.734 54.840 0.063 0.000 0.817 243 L CB 0.755 42.851 42.059 0.062 0.000 1.168 243 L HN 0.113 nan 8.230 nan 0.000 0.434 244 T N 6.523 121.114 114.554 0.061 0.000 2.870 244 T HA 0.330 4.680 4.350 0.000 0.000 0.300 244 T C 0.134 174.841 174.700 0.012 0.000 0.989 244 T CA -0.006 62.131 62.100 0.063 0.000 1.139 244 T CB 0.245 69.135 68.868 0.037 0.000 0.920 244 T HN 0.289 nan 8.240 nan 0.000 0.537 245 I N 3.732 124.331 120.570 0.050 0.000 2.328 245 I HA 0.275 4.445 4.170 0.000 0.000 0.287 245 I C 1.397 177.347 176.117 -0.279 0.000 1.012 245 I CA -0.477 60.758 61.300 -0.110 0.000 1.195 245 I CB 0.678 38.703 38.000 0.042 0.000 1.350 245 I HN 0.868 nan 8.210 nan 0.000 0.464 246 G N 4.493 112.868 108.800 -0.707 0.000 2.551 246 G HA2 0.368 4.328 3.960 0.000 0.000 0.216 246 G HA3 0.368 4.328 3.960 0.000 0.000 0.216 246 G C 0.638 175.112 174.900 -0.710 0.000 1.137 246 G CA 0.646 45.297 45.100 -0.748 0.000 0.798 246 G HN 0.778 nan 8.290 nan 0.000 0.536 247 G N -1.924 106.299 108.800 -0.963 0.000 2.430 247 G HA2 0.443 4.403 3.960 0.000 0.000 0.300 247 G HA3 0.443 4.403 3.960 0.000 0.000 0.300 247 G C -2.135 172.658 174.900 -0.179 0.000 1.330 247 G CA -0.285 44.645 45.100 -0.283 0.000 0.813 247 G HN 0.463 nan 8.290 nan 0.000 0.487 248 V N 0.853 120.692 119.914 -0.126 0.000 2.588 248 V HA 0.559 4.679 4.120 0.000 0.000 0.304 248 V C -0.639 175.406 176.094 -0.082 0.000 1.042 248 V CA -0.855 61.291 62.300 -0.258 0.000 0.877 248 V CB 1.724 33.097 31.823 -0.750 0.000 0.996 248 V HN 0.610 nan 8.190 nan 0.000 0.425 249 I N 3.903 124.460 120.570 -0.022 0.000 2.330 249 I HA 0.397 4.567 4.170 0.000 0.000 0.289 249 I C 0.072 176.151 176.117 -0.064 0.000 1.001 249 I CA -0.237 61.062 61.300 -0.002 0.000 1.193 249 I CB 1.375 39.408 38.000 0.054 0.000 1.345 249 I HN 0.775 nan 8.210 nan 0.000 0.461 250 Q N 6.576 126.336 119.800 -0.067 0.000 2.331 250 Q HA 0.539 4.879 4.340 0.000 0.000 0.257 250 Q C -0.775 175.203 176.000 -0.037 0.000 0.957 250 Q CA -0.507 55.263 55.803 -0.055 0.000 0.923 250 Q CB 1.555 30.268 28.738 -0.042 0.000 1.212 250 Q HN 0.609 nan 8.270 nan 0.000 0.443 251 V N 1.212 121.107 119.914 -0.032 0.000 3.096 251 V HA 0.661 4.781 4.120 0.000 0.000 0.319 251 V C 0.145 176.224 176.094 -0.024 0.000 1.082 251 V CA -0.710 61.570 62.300 -0.033 0.000 1.022 251 V CB 1.382 33.182 31.823 -0.039 0.000 1.103 251 V HN 0.872 nan 8.190 nan 0.000 0.455 252 S N 1.527 117.210 115.700 -0.029 0.000 2.579 252 S HA 0.670 5.140 4.470 0.000 0.000 0.275 252 S C 0.143 174.732 174.600 -0.019 0.000 1.345 252 S CA 0.227 58.413 58.200 -0.024 0.000 1.031 252 S CB 0.629 63.809 63.200 -0.032 0.000 0.892 252 S HN 2.392 nan 8.310 nan 0.000 0.529 253 S N 0.976 116.668 115.700 -0.013 0.000 2.655 253 S HA 0.345 4.815 4.470 0.000 0.000 0.266 253 S C -0.211 174.385 174.600 -0.008 0.000 1.149 253 S CA -0.749 57.445 58.200 -0.009 0.000 0.818 253 S CB 0.965 64.164 63.200 -0.001 0.000 1.130 253 S HN 0.572 nan 8.310 nan 0.000 0.476 254 Q N 0.765 120.562 119.800 -0.006 0.000 2.482 254 Q HA 0.272 4.612 4.340 0.000 0.000 0.209 254 Q C 0.419 176.419 176.000 -0.001 0.000 0.961 254 Q CA 0.828 56.628 55.803 -0.005 0.000 0.945 254 Q CB 0.109 28.844 28.738 -0.005 0.000 1.012 254 Q HN 0.719 nan 8.270 nan 0.000 0.515 255 T N -0.594 113.962 114.554 0.003 0.000 2.792 255 T HA 0.412 4.762 4.350 0.000 0.000 0.280 255 T C -0.774 173.932 174.700 0.009 0.000 0.990 255 T CA -0.758 61.347 62.100 0.007 0.000 0.960 255 T CB 1.154 70.029 68.868 0.012 0.000 0.939 255 T HN 0.029 nan 8.240 nan 0.000 0.439 256 E N 2.561 122.766 120.200 0.009 0.000 2.318 256 E HA 0.749 5.099 4.350 0.000 0.000 0.265 256 E C 0.053 176.663 176.600 0.017 0.000 1.069 256 E CA 0.237 56.643 56.400 0.010 0.000 0.893 256 E CB 1.157 30.861 29.700 0.006 0.000 1.076 256 E HN 1.092 nan 8.360 nan 0.000 0.414 257 G N 2.287 111.099 108.800 0.020 0.000 2.386 257 G HA2 0.163 4.123 3.960 0.000 0.000 0.302 257 G HA3 0.163 4.123 3.960 0.000 0.000 0.302 257 G C -1.796 173.125 174.900 0.036 0.000 1.629 257 G CA -0.768 44.349 45.100 0.028 0.000 0.917 257 G HN 0.508 nan 8.290 nan 0.000 0.676 258 D N 1.448 121.872 120.400 0.039 0.000 2.359 258 D HA 0.312 4.952 4.640 0.000 0.000 0.230 258 D C 1.272 177.615 176.300 0.072 0.000 1.118 258 D CA -0.526 53.502 54.000 0.047 0.000 0.844 258 D CB 1.299 42.121 40.800 0.037 0.000 1.059 258 D HN 0.246 nan 8.370 nan 0.000 0.493 259 L N 2.727 124.011 121.223 0.102 0.000 2.592 259 L HA -0.003 4.337 4.340 0.000 0.000 0.227 259 L C 2.263 179.266 176.870 0.222 0.000 1.127 259 L CA -0.186 54.764 54.840 0.183 0.000 0.884 259 L CB -0.109 42.109 42.059 0.266 0.000 1.065 259 L HN 0.282 nan 8.230 nan 0.000 0.457 260 S N 1.320 117.106 115.700 0.143 0.000 2.378 260 S HA -0.320 4.150 4.470 0.000 0.000 0.229 260 S C 2.201 176.886 174.600 0.140 0.000 1.052 260 S CA 1.933 60.215 58.200 0.137 0.000 1.084 260 S CB -0.247 63.003 63.200 0.084 0.000 0.950 260 S HN 0.583 nan 8.310 nan 0.000 0.440 261 A N 0.969 123.845 122.820 0.093 0.000 2.121 261 A HA -0.047 4.273 4.320 0.000 0.000 0.218 261 A C 1.914 179.517 177.584 0.031 0.000 1.154 261 A CA 0.907 52.983 52.037 0.066 0.000 0.679 261 A CB -0.281 18.744 19.000 0.041 0.000 0.795 261 A HN 0.409 nan 8.150 nan 0.000 0.458 262 E N -1.351 118.844 120.200 -0.010 0.000 2.358 262 E HA -0.036 4.314 4.350 0.000 0.000 0.195 262 E C -0.028 176.259 176.600 -0.522 0.000 1.010 262 E CA 0.709 56.953 56.400 -0.260 0.000 0.856 262 E CB -0.049 29.445 29.700 -0.343 0.000 0.795 262 E HN 0.759 nan 8.360 nan 0.000 0.504 263 F N 0.091 120.088 119.950 0.078 0.000 2.772 263 F HA 0.139 4.666 4.527 0.000 0.000 0.316 263 F C 0.518 176.417 175.800 0.165 0.000 1.114 263 F CA -0.339 57.687 58.000 0.044 0.000 1.191 263 F CB 0.411 39.293 39.000 -0.197 0.000 1.065 263 F HN -0.330 nan 8.300 nan 0.000 0.534 264 T N 4.086 118.815 114.554 0.292 0.000 2.939 264 T HA -0.022 4.328 4.350 0.000 0.000 0.312 264 T C -1.318 173.624 174.700 0.405 0.000 1.064 264 T CA -0.338 61.923 62.100 0.269 0.000 1.136 264 T CB 0.478 69.456 68.868 0.184 0.000 1.035 264 T HN 0.088 nan 8.240 nan 0.000 0.538 265 P HA 0.236 nan 4.420 nan 0.000 0.254 265 P C -0.373 177.021 177.300 0.157 0.000 1.494 265 P CA -0.275 62.942 63.100 0.195 0.000 0.961 265 P CB 0.174 31.956 31.700 0.138 0.000 1.493 266 L N 0.338 121.666 121.223 0.176 0.000 2.436 266 L HA 0.209 4.549 4.340 0.000 0.000 0.265 266 L C 0.885 177.776 176.870 0.035 0.000 1.168 266 L CA 0.226 55.101 54.840 0.057 0.000 0.815 266 L CB 0.465 42.468 42.059 -0.093 0.000 1.109 266 L HN -0.119 nan 8.230 nan 0.000 0.462 267 S N 1.161 116.868 115.700 0.012 0.000 2.528 267 S HA 0.411 4.881 4.470 0.000 0.000 0.277 267 S C -0.344 174.241 174.600 -0.025 0.000 1.297 267 S CA -0.576 57.633 58.200 0.014 0.000 1.052 267 S CB 0.804 64.021 63.200 0.028 0.000 0.917 267 S HN 0.307 nan 8.310 nan 0.000 0.492 268 V N 4.190 124.089 119.914 -0.024 0.000 2.370 268 V HA 0.362 4.482 4.120 0.000 0.000 0.283 268 V C 0.189 176.261 176.094 -0.036 0.000 1.023 268 V CA -0.556 61.703 62.300 -0.068 0.000 0.857 268 V CB 1.457 33.251 31.823 -0.049 0.000 0.985 268 V HN 0.857 nan 8.190 nan 0.000 0.443 269 T N 4.695 119.224 114.554 -0.041 0.000 2.772 269 T HA 0.446 4.796 4.350 0.000 0.000 0.288 269 T C -0.104 174.573 174.700 -0.040 0.000 0.994 269 T CA -0.303 61.774 62.100 -0.038 0.000 0.951 269 T CB 1.412 70.250 68.868 -0.050 0.000 0.933 269 T HN 0.336 nan 8.240 nan 0.000 0.447 270 V N 4.974 124.868 119.914 -0.033 0.000 2.583 270 V HA 0.511 4.631 4.120 0.000 0.000 0.287 270 V C 0.422 176.495 176.094 -0.035 0.000 1.051 270 V CA -0.383 61.899 62.300 -0.031 0.000 1.010 270 V CB 1.069 32.880 31.823 -0.021 0.000 0.988 270 V HN 0.765 nan 8.190 nan 0.000 0.478 271 V N 3.635 123.527 119.914 -0.037 0.000 3.040 271 V HA 0.813 4.933 4.120 0.000 0.000 0.312 271 V C -2.554 173.515 176.094 -0.040 0.000 1.115 271 V CA -1.942 60.335 62.300 -0.039 0.000 0.998 271 V CB 2.065 33.863 31.823 -0.041 0.000 1.042 271 V HN 0.726 nan 8.190 nan 0.000 0.433 272 P HA 0.397 nan 4.420 nan 0.000 0.281 272 P C -0.918 176.340 177.300 -0.069 0.000 1.281 272 P CA -0.001 63.068 63.100 -0.052 0.000 0.811 272 P CB 1.214 32.884 31.700 -0.050 0.000 1.154 273 D N -0.917 119.432 120.400 -0.084 0.000 2.433 273 D HA 0.257 4.898 4.640 0.000 0.000 0.255 273 D C -0.830 175.368 176.300 -0.170 0.000 1.226 273 D CA -0.339 53.592 54.000 -0.115 0.000 1.015 273 D CB 0.679 41.415 40.800 -0.108 0.000 1.091 273 D HN -0.043 nan 8.370 nan 0.000 0.527 274 V N 0.762 120.523 119.914 -0.254 0.000 2.444 274 V HA 0.472 4.592 4.120 0.000 0.000 0.294 274 V C -0.178 175.692 176.094 -0.373 0.000 1.022 274 V CA -0.596 61.451 62.300 -0.422 0.000 0.850 274 V CB 1.353 32.692 31.823 -0.806 0.000 0.992 274 V HN 0.754 nan 8.190 nan 0.000 0.426 275 T N 0.760 115.131 114.554 -0.306 0.000 2.893 275 T HA 0.610 4.960 4.350 0.000 0.000 0.293 275 T C -0.295 174.277 174.700 -0.213 0.000 1.027 275 T CA -0.917 61.047 62.100 -0.227 0.000 0.988 275 T CB 1.680 70.459 68.868 -0.148 0.000 1.043 275 T HN 0.622 nan 8.240 nan 0.000 0.461 276 K N 1.173 121.469 120.400 -0.173 0.000 3.096 276 K HA -0.196 4.124 4.320 0.000 0.000 0.266 276 K C 1.130 177.650 176.600 -0.133 0.000 1.043 276 K CA 0.680 56.892 56.287 -0.124 0.000 0.758 276 K CB -1.921 30.526 32.500 -0.089 0.000 1.260 276 K HN 1.706 nan 8.250 nan 0.000 0.481 277 G N 0.670 109.345 108.800 -0.208 0.000 2.168 277 G HA2 -0.340 3.620 3.960 0.000 0.000 0.263 277 G HA3 -0.340 3.620 3.960 0.000 0.000 0.263 277 G C -0.227 174.551 174.900 -0.203 0.000 0.977 277 G CA 0.501 45.499 45.100 -0.169 0.000 0.659 277 G HN 0.553 nan 8.290 nan 0.000 0.533 278 D N -0.328 119.910 120.400 -0.269 0.000 2.441 278 D HA 0.411 5.051 4.640 0.000 0.000 0.221 278 D C 0.892 177.040 176.300 -0.254 0.000 1.156 278 D CA -0.882 53.020 54.000 -0.163 0.000 0.896 278 D CB -0.164 40.569 40.800 -0.112 0.000 1.028 278 D HN 0.338 nan 8.370 nan 0.000 0.509 279 W N 2.085 123.367 121.300 -0.029 0.000 3.256 279 W HA 0.062 4.722 4.660 0.000 0.000 0.269 279 W C 1.928 178.428 176.519 -0.031 0.000 1.310 279 W CA -0.378 56.947 57.345 -0.034 0.000 1.673 279 W CB 0.254 29.693 29.460 -0.034 0.000 1.115 279 W HN 0.375 nan 8.180 nan 0.000 0.686 280 Q N 0.621 120.500 119.800 0.131 0.000 2.050 280 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 280 Q C -0.443 175.582 176.000 0.042 0.000 0.980 280 Q CA 1.622 57.473 55.803 0.080 0.000 0.840 280 Q CB -1.956 26.809 28.738 0.045 0.000 0.898 280 Q HN 0.187 nan 8.270 nan 0.000 0.424 281 P HA -0.143 nan 4.420 nan 0.000 0.216 281 P C 1.562 178.862 177.300 -0.000 0.000 1.153 281 P CA 0.815 63.909 63.100 -0.009 0.000 0.848 281 P CB -0.123 31.556 31.700 -0.035 0.000 0.787 282 L N -0.601 120.629 121.223 0.011 0.000 2.017 282 L HA -0.126 4.214 4.340 0.000 0.000 0.208 282 L C 2.194 179.095 176.870 0.050 0.000 1.073 282 L CA 1.743 56.599 54.840 0.027 0.000 0.745 282 L CB -1.335 40.755 42.059 0.051 0.000 0.894 282 L HN -0.134 nan 8.230 nan 0.000 0.432 283 I N 0.008 120.634 120.570 0.093 0.000 2.151 283 I HA -0.327 3.843 4.170 0.000 0.000 0.243 283 I C 1.792 177.923 176.117 0.024 0.000 1.080 283 I CA 1.643 62.986 61.300 0.073 0.000 1.339 283 I CB -0.549 37.504 38.000 0.089 0.000 1.039 283 I HN 0.317 nan 8.210 nan 0.000 0.409 284 D N 0.637 121.046 120.400 0.016 0.000 2.312 284 D HA -0.048 4.592 4.640 0.000 0.000 0.211 284 D C 1.891 178.175 176.300 -0.027 0.000 0.964 284 D CA 1.072 55.068 54.000 -0.007 0.000 0.877 284 D CB 0.073 40.871 40.800 -0.003 0.000 0.924 284 D HN 0.383 nan 8.370 nan 0.000 0.515 285 A N -0.050 122.753 122.820 -0.029 0.000 2.220 285 A HA 0.170 4.490 4.320 0.000 0.000 0.211 285 A C 1.090 178.626 177.584 -0.080 0.000 1.176 285 A CA -0.233 51.775 52.037 -0.047 0.000 0.834 285 A CB -0.034 18.943 19.000 -0.037 0.000 0.868 285 A HN 0.108 nan 8.150 nan 0.000 0.488 286 L N 1.843 123.013 121.223 -0.089 0.000 2.506 286 L HA 0.136 4.476 4.340 0.000 0.000 0.281 286 L C -1.581 175.092 176.870 -0.328 0.000 1.228 286 L CA -1.268 53.463 54.840 -0.181 0.000 0.850 286 L CB 0.092 42.080 42.059 -0.119 0.000 1.110 286 L HN 0.246 nan 8.230 nan 0.000 0.496 287 P HA 0.042 nan 4.420 nan 0.000 0.282 287 P C -0.974 175.910 177.300 -0.693 0.000 1.287 287 P CA -0.624 62.188 63.100 -0.479 0.000 0.792 287 P CB 0.538 32.015 31.700 -0.371 0.000 1.163 288 N N 0.270 118.736 118.700 -0.390 0.000 2.555 288 N HA 0.063 4.803 4.740 0.000 0.000 0.244 288 N C 0.760 176.141 175.510 -0.214 0.000 1.114 288 N CA -0.161 52.735 53.050 -0.256 0.000 0.963 288 N CB -0.728 37.703 38.487 -0.094 0.000 1.276 288 N HN 0.130 nan 8.380 nan 0.000 0.510 289 F N 2.003 121.898 119.950 -0.091 0.000 2.091 289 F HA -0.218 4.309 4.527 0.000 0.000 0.299 289 F C 2.327 178.207 175.800 0.132 0.000 1.103 289 F CA 0.934 58.858 58.000 -0.128 0.000 1.228 289 F CB -0.633 38.195 39.000 -0.286 0.000 0.984 289 F HN 0.282 nan 8.300 nan 0.000 0.477 290 V N -0.166 119.902 119.914 0.258 0.000 2.295 290 V HA -0.295 3.825 4.120 0.000 0.000 0.246 290 V C 2.390 178.579 176.094 0.159 0.000 1.049 290 V CA 2.238 64.654 62.300 0.193 0.000 1.024 290 V CB -0.582 31.319 31.823 0.129 0.000 0.648 290 V HN 0.370 nan 8.190 nan 0.000 0.447 291 E N -0.407 119.864 120.200 0.117 0.000 2.047 291 E HA -0.260 4.090 4.350 0.000 0.000 0.191 291 E C 2.312 178.979 176.600 0.113 0.000 0.987 291 E CA 1.396 57.849 56.400 0.088 0.000 0.799 291 E CB -0.075 29.656 29.700 0.050 0.000 0.752 291 E HN 0.658 nan 8.360 nan 0.000 0.449 292 Q N -0.190 119.708 119.800 0.164 0.000 2.124 292 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 292 Q C 2.182 178.278 176.000 0.160 0.000 0.977 292 Q CA 1.246 57.160 55.803 0.185 0.000 0.850 292 Q CB -0.129 28.788 28.738 0.298 0.000 0.901 292 Q HN 0.320 nan 8.270 nan 0.000 0.429 293 A N 1.069 124.034 122.820 0.242 0.000 1.902 293 A HA -0.245 4.075 4.320 0.000 0.000 0.217 293 A C 1.938 179.569 177.584 0.080 0.000 1.181 293 A CA 1.731 53.845 52.037 0.128 0.000 0.623 293 A CB -0.463 18.657 19.000 0.200 0.000 0.818 293 A HN 0.284 nan 8.150 nan 0.000 0.443 294 E N 0.187 120.442 120.200 0.091 0.000 2.110 294 E HA -0.192 4.158 4.350 0.000 0.000 0.193 294 E C 2.032 178.659 176.600 0.044 0.000 0.988 294 E CA 1.783 58.220 56.400 0.062 0.000 0.804 294 E CB -0.270 29.466 29.700 0.060 0.000 0.745 294 E HN 0.747 nan 8.360 nan 0.000 0.458 295 Q N -0.366 119.462 119.800 0.046 0.000 2.398 295 Q HA 0.251 4.591 4.340 0.000 0.000 0.204 295 Q C 0.444 176.455 176.000 0.018 0.000 0.932 295 Q CA 0.288 56.109 55.803 0.031 0.000 0.916 295 Q CB 0.369 29.128 28.738 0.035 0.000 1.024 295 Q HN 0.226 nan 8.270 nan 0.000 0.504 296 A N 2.317 125.147 122.820 0.016 0.000 2.386 296 A HA 0.263 4.584 4.320 0.000 0.000 0.246 296 A C -2.160 175.407 177.584 -0.029 0.000 1.089 296 A CA -1.028 51.011 52.037 0.002 0.000 0.790 296 A CB -0.357 18.643 19.000 -0.000 0.000 1.042 296 A HN -0.032 nan 8.150 nan 0.000 0.497 297 P HA 0.211 nan 4.420 nan 0.000 0.268 297 P C -0.699 176.555 177.300 -0.078 0.000 1.208 297 P CA 0.008 62.956 63.100 -0.252 0.000 0.777 297 P CB 0.335 31.431 31.700 -1.007 0.000 0.875 298 K N 3.714 124.115 120.400 0.001 0.000 2.201 298 K HA 0.250 4.570 4.320 0.000 0.000 0.278 298 K C -1.702 174.990 176.600 0.154 0.000 1.027 298 K CA -1.858 54.476 56.287 0.079 0.000 0.909 298 K CB -0.082 32.465 32.500 0.078 0.000 1.062 298 K HN 0.222 nan 8.250 nan 0.000 0.465 299 P HA -0.144 nan 4.420 nan 0.000 0.216 299 P C -0.325 177.076 177.300 0.169 0.000 1.150 299 P CA 0.910 64.119 63.100 0.181 0.000 0.837 299 P CB 0.216 31.991 31.700 0.124 0.000 0.786 300 I N -2.704 117.949 120.570 0.139 0.000 2.692 300 I HA 0.423 4.593 4.170 0.000 0.000 0.293 300 I C -1.541 174.640 176.117 0.106 0.000 1.200 300 I CA -0.764 60.610 61.300 0.124 0.000 1.036 300 I CB 2.080 40.135 38.000 0.091 0.000 1.258 300 I HN -0.385 nan 8.210 nan 0.000 0.421 301 T N 7.863 122.477 114.554 0.100 0.000 2.881 301 T HA 0.635 4.985 4.350 0.000 0.000 0.290 301 T C -0.614 174.118 174.700 0.053 0.000 1.000 301 T CA -0.223 61.917 62.100 0.067 0.000 0.978 301 T CB 1.170 70.067 68.868 0.049 0.000 0.997 301 T HN 0.419 nan 8.240 nan 0.000 0.443 302 I N 2.816 123.414 120.570 0.046 0.000 2.355 302 I HA 0.280 4.450 4.170 0.000 0.000 0.288 302 I C -0.325 175.811 176.117 0.031 0.000 0.999 302 I CA -0.652 60.671 61.300 0.039 0.000 1.163 302 I CB 1.271 39.300 38.000 0.048 0.000 1.316 302 I HN 0.494 nan 8.210 nan 0.000 0.454 303 D N 5.349 125.764 120.400 0.026 0.000 2.428 303 D HA 0.149 4.790 4.640 0.000 0.000 0.221 303 D C 1.030 177.358 176.300 0.046 0.000 1.123 303 D CA -0.171 53.848 54.000 0.031 0.000 0.869 303 D CB 1.269 42.083 40.800 0.023 0.000 1.032 303 D HN 0.526 nan 8.370 nan 0.000 0.506 304 T N 2.460 117.045 114.554 0.053 0.000 2.674 304 T HA -0.231 4.119 4.350 0.000 0.000 0.265 304 T C 1.783 176.526 174.700 0.073 0.000 1.039 304 T CA 1.035 63.165 62.100 0.050 0.000 1.150 304 T CB -0.443 68.453 68.868 0.047 0.000 0.864 304 T HN 0.572 nan 8.240 nan 0.000 0.427 305 H N 2.495 121.560 119.070 -0.009 0.000 2.289 305 H HA -0.049 4.507 4.556 0.000 0.000 0.296 305 H C 1.460 176.779 175.328 -0.013 0.000 1.091 305 H CA 1.618 57.659 56.048 -0.010 0.000 1.274 305 H CB -0.463 29.293 29.762 -0.010 0.000 1.364 305 H HN 0.244 nan 8.280 nan 0.000 0.490 306 N N 1.033 119.902 118.700 0.281 0.000 2.370 306 N HA -0.023 4.717 4.740 0.000 0.000 0.198 306 N C -0.176 175.366 175.510 0.052 0.000 1.156 306 N CA 0.041 53.196 53.050 0.175 0.000 0.839 306 N CB 0.149 38.722 38.487 0.144 0.000 0.989 306 N HN 0.349 nan 8.380 nan 0.000 0.468 307 R N 1.287 121.805 120.500 0.029 0.000 3.092 307 R HA -0.234 4.106 4.340 0.000 0.000 0.245 307 R C -0.294 176.006 176.300 0.000 0.000 0.881 307 R CA 0.538 56.639 56.100 0.001 0.000 0.614 307 R CB -2.189 28.098 30.300 -0.021 0.000 1.128 307 R HN 0.571 nan 8.270 nan 0.000 0.483 308 Q N -1.598 118.206 119.800 0.008 0.000 2.590 308 Q HA 0.682 5.022 4.340 0.000 0.000 0.295 308 Q C -1.010 174.993 176.000 0.005 0.000 0.973 308 Q CA -1.193 54.609 55.803 -0.000 0.000 0.768 308 Q CB 2.194 30.931 28.738 -0.002 0.000 1.479 308 Q HN 0.183 nan 8.270 nan 0.000 0.419 309 V N -1.495 118.420 119.914 0.002 0.000 2.588 309 V HA 0.731 4.851 4.120 0.000 0.000 0.304 309 V C -0.924 175.186 176.094 0.025 0.000 1.042 309 V CA -0.825 61.485 62.300 0.016 0.000 0.877 309 V CB 1.627 33.457 31.823 0.012 0.000 0.996 309 V HN 0.794 nan 8.190 nan 0.000 0.425 310 R N 4.391 124.926 120.500 0.058 0.000 2.393 310 R HA 0.719 5.059 4.340 0.000 0.000 0.315 310 R C -1.297 175.124 176.300 0.202 0.000 0.952 310 R CA -0.617 55.552 56.100 0.116 0.000 0.842 310 R CB 2.022 32.367 30.300 0.074 0.000 1.163 310 R HN 0.764 nan 8.270 nan 0.000 0.450 311 L N 4.184 125.526 121.223 0.198 0.000 2.305 311 L HA 0.427 4.768 4.340 0.000 0.000 0.284 311 L C -0.373 176.609 176.870 0.186 0.000 1.013 311 L CA -0.695 54.244 54.840 0.164 0.000 0.819 311 L CB 1.244 43.332 42.059 0.049 0.000 1.227 311 L HN 0.525 nan 8.230 nan 0.000 0.417 312 F N 5.029 124.934 119.950 -0.076 0.000 2.444 312 F HA 0.279 4.806 4.527 0.000 0.000 0.360 312 F C -0.261 175.356 175.800 -0.305 0.000 1.106 312 F CA -0.461 57.259 58.000 -0.468 0.000 1.170 312 F CB 0.560 39.264 39.000 -0.494 0.000 1.113 312 F HN 0.292 nan 8.300 nan 0.000 0.521 313 L N 9.222 130.043 121.223 -0.670 0.000 2.678 313 L HA 0.336 4.677 4.340 0.000 0.000 0.250 313 L C -2.261 174.199 176.870 -0.683 0.000 1.455 313 L CA -2.205 52.369 54.840 -0.444 0.000 0.823 313 L CB 0.224 42.345 42.059 0.104 0.000 1.107 313 L HN 0.395 nan 8.230 nan 0.000 0.514 314 P HA 0.341 nan 4.420 nan 0.000 0.276 314 P C 0.731 177.412 177.300 -1.031 0.000 1.261 314 P CA 0.295 62.652 63.100 -1.237 0.000 0.800 314 P CB 1.407 31.876 31.700 -2.052 0.000 1.066 315 G N -0.699 107.704 108.800 -0.662 0.000 2.159 315 G HA2 -0.223 3.737 3.960 0.000 0.000 0.256 315 G HA3 -0.223 3.737 3.960 0.000 0.000 0.256 315 G C -0.242 174.367 174.900 -0.486 0.000 0.977 315 G CA -0.198 44.596 45.100 -0.510 0.000 0.652 315 G HN 0.458 nan 8.290 nan 0.000 0.531 316 F N -0.026 119.831 119.950 -0.156 0.000 2.598 316 F HA 0.570 5.098 4.527 0.000 0.000 0.327 316 F C -0.097 175.616 175.800 -0.144 0.000 1.057 316 F CA -1.329 56.616 58.000 -0.093 0.000 0.957 316 F CB 1.578 40.504 39.000 -0.122 0.000 1.278 316 F HN -0.180 nan 8.300 nan 0.000 0.484 317 D N 1.087 121.573 120.400 0.144 0.000 2.198 317 D HA 0.214 4.854 4.640 0.000 0.000 0.245 317 D C 0.598 176.857 176.300 -0.069 0.000 1.079 317 D CA -0.326 53.670 54.000 -0.006 0.000 0.854 317 D CB 1.864 42.676 40.800 0.022 0.000 1.148 317 D HN 0.332 nan 8.370 nan 0.000 0.456 318 K N 1.544 121.822 120.400 -0.203 0.000 2.097 318 K HA -0.238 4.082 4.320 0.000 0.000 0.214 318 K C 1.348 177.953 176.600 0.009 0.000 1.052 318 K CA 1.602 57.755 56.287 -0.224 0.000 0.932 318 K CB -0.032 32.350 32.500 -0.197 0.000 0.716 318 K HN 0.164 nan 8.250 nan 0.000 0.455 319 K N 0.574 120.973 120.400 -0.002 0.000 2.504 319 K HA -0.062 4.258 4.320 0.000 0.000 0.195 319 K C 1.418 178.024 176.600 0.010 0.000 1.036 319 K CA 0.668 56.966 56.287 0.019 0.000 0.984 319 K CB 0.110 32.615 32.500 0.009 0.000 0.788 319 K HN 0.245 nan 8.250 nan 0.000 0.488 320 Q N 0.580 120.379 119.800 -0.002 0.000 2.246 320 Q HA 0.107 4.447 4.340 0.000 0.000 0.202 320 Q C -1.008 174.914 176.000 -0.129 0.000 0.883 320 Q CA -0.015 55.766 55.803 -0.038 0.000 0.952 320 Q CB 0.684 29.428 28.738 0.010 0.000 1.078 320 Q HN -0.054 nan 8.270 nan 0.000 0.493 321 V N 1.676 121.564 119.914 -0.045 0.000 2.443 321 V HA 0.353 4.473 4.120 0.000 0.000 0.293 321 V C -0.703 175.383 176.094 -0.014 0.000 1.021 321 V CA -0.759 61.509 62.300 -0.052 0.000 0.848 321 V CB 1.622 33.537 31.823 0.154 0.000 0.998 321 V HN 0.077 nan 8.190 nan 0.000 0.424 322 K N 4.270 124.633 120.400 -0.061 0.000 2.244 322 K HA 0.734 5.054 4.320 0.000 0.000 0.260 322 K C -1.537 175.029 176.600 -0.056 0.000 0.951 322 K CA -0.742 55.521 56.287 -0.039 0.000 0.826 322 K CB 1.739 34.223 32.500 -0.026 0.000 1.108 322 K HN 0.517 nan 8.250 nan 0.000 0.433 323 L N 4.258 125.448 121.223 -0.056 0.000 2.325 323 L HA 0.541 4.881 4.340 0.000 0.000 0.281 323 L C -1.085 175.742 176.870 -0.073 0.000 1.004 323 L CA 0.239 55.034 54.840 -0.074 0.000 0.823 323 L CB 1.615 43.616 42.059 -0.096 0.000 1.236 323 L HN 0.879 nan 8.230 nan 0.000 0.415 324 T N 1.358 115.867 114.554 -0.075 0.000 2.843 324 T HA 0.507 4.857 4.350 0.000 0.000 0.302 324 T C -1.038 173.577 174.700 -0.142 0.000 1.232 324 T CA -0.754 61.267 62.100 -0.133 0.000 1.009 324 T CB 1.578 70.390 68.868 -0.093 0.000 1.254 324 T HN 0.628 nan 8.240 nan 0.000 0.504 325 Q N 0.925 120.572 119.800 -0.256 0.000 2.533 325 Q HA 0.398 4.738 4.340 0.000 0.000 0.251 325 Q C -1.218 174.631 176.000 -0.251 0.000 0.966 325 Q CA -0.684 55.016 55.803 -0.171 0.000 0.714 325 Q CB 0.909 29.570 28.738 -0.127 0.000 1.284 325 Q HN 0.826 nan 8.270 nan 0.000 0.478 326 Y N 1.187 121.474 120.300 -0.021 0.000 2.500 326 Y HA 0.351 4.902 4.550 0.000 0.000 0.284 326 Y C 1.273 177.168 175.900 -0.009 0.000 1.118 326 Y CA 0.760 58.851 58.100 -0.015 0.000 1.241 326 Y CB 0.954 39.407 38.460 -0.011 0.000 1.171 326 Y HN 0.609 nan 8.280 nan 0.000 0.540 327 G N -0.502 108.388 108.800 0.150 0.000 2.782 327 G HA2 0.267 4.227 3.960 0.000 0.000 0.201 327 G HA3 0.267 4.227 3.960 0.000 0.000 0.201 327 G C -1.637 173.290 174.900 0.046 0.000 1.374 327 G CA -0.753 44.402 45.100 0.092 0.000 1.039 327 G HN -0.100 nan 8.290 nan 0.000 0.576 328 P HA 0.060 nan 4.420 nan 0.000 0.216 328 P C 0.362 177.670 177.300 0.014 0.000 1.153 328 P CA 0.936 64.042 63.100 0.011 0.000 0.848 328 P CB 0.193 31.896 31.700 0.004 0.000 0.787 329 E N -1.050 119.185 120.200 0.058 0.000 2.250 329 E HA 0.365 4.715 4.350 0.000 0.000 0.265 329 E C -0.630 175.982 176.600 0.020 0.000 1.033 329 E CA -1.101 55.325 56.400 0.043 0.000 0.888 329 E CB 1.279 31.042 29.700 0.105 0.000 1.151 329 E HN -0.310 nan 8.360 nan 0.000 0.412 330 V N 1.630 121.539 119.914 -0.009 0.000 2.583 330 V HA 0.111 4.231 4.120 0.000 0.000 0.287 330 V C -0.128 175.944 176.094 -0.037 0.000 1.051 330 V CA 0.074 62.355 62.300 -0.033 0.000 1.010 330 V CB 1.369 33.164 31.823 -0.047 0.000 0.988 330 V HN 0.666 nan 8.190 nan 0.000 0.478 331 T N 4.885 119.411 114.554 -0.046 0.000 2.758 331 T HA 0.498 4.848 4.350 0.000 0.000 0.285 331 T C -0.390 174.263 174.700 -0.077 0.000 0.981 331 T CA -0.338 61.718 62.100 -0.074 0.000 0.965 331 T CB 1.334 70.166 68.868 -0.059 0.000 0.927 331 T HN 0.335 nan 8.240 nan 0.000 0.448 332 V N 3.681 123.538 119.914 -0.095 0.000 2.370 332 V HA 0.408 4.528 4.120 0.000 0.000 0.283 332 V C 0.170 176.194 176.094 -0.117 0.000 1.023 332 V CA -0.744 61.498 62.300 -0.098 0.000 0.857 332 V CB 1.417 33.185 31.823 -0.091 0.000 0.985 332 V HN 0.861 nan 8.190 nan 0.000 0.443 333 E N 3.796 123.925 120.200 -0.120 0.000 2.158 333 E HA 0.769 5.120 4.350 0.000 0.000 0.271 333 E C -0.721 175.749 176.600 -0.216 0.000 0.911 333 E CA -0.435 55.880 56.400 -0.141 0.000 0.767 333 E CB 1.663 31.301 29.700 -0.103 0.000 1.120 333 E HN 0.891 nan 8.360 nan 0.000 0.405 334 A N 2.476 125.118 122.820 -0.297 0.000 2.594 334 A HA 0.562 4.882 4.320 0.000 0.000 0.296 334 A C 0.226 177.460 177.584 -0.582 0.000 1.056 334 A CA -0.115 51.553 52.037 -0.614 0.000 0.693 334 A CB 1.054 19.544 19.000 -0.851 0.000 1.278 334 A HN 0.977 nan 8.150 nan 0.000 0.408 335 G N 1.373 109.783 108.800 -0.651 0.000 2.273 335 G HA2 0.005 3.965 3.960 0.000 0.000 0.280 335 G HA3 0.005 3.965 3.960 0.000 0.000 0.280 335 G C 0.390 175.282 174.900 -0.012 0.000 1.047 335 G CA 1.461 46.452 45.100 -0.181 0.000 0.869 335 G HN 2.446 nan 8.290 nan 0.000 0.502 336 D N -1.714 118.692 120.400 0.011 0.000 2.792 336 D HA -0.168 4.472 4.640 0.000 0.000 0.231 336 D C 0.513 176.803 176.300 -0.015 0.000 1.160 336 D CA 2.046 56.061 54.000 0.025 0.000 0.697 336 D CB -0.315 40.546 40.800 0.100 0.000 1.070 336 D HN 0.717 nan 8.370 nan 0.000 0.426 337 Q N -0.248 119.517 119.800 -0.058 0.000 2.397 337 Q HA 0.606 4.946 4.340 0.000 0.000 0.275 337 Q C -0.229 175.713 176.000 -0.098 0.000 1.090 337 Q CA -0.652 55.116 55.803 -0.059 0.000 0.809 337 Q CB 1.857 30.573 28.738 -0.038 0.000 1.362 337 Q HN 0.145 nan 8.270 nan 0.000 0.431 338 R N 0.578 121.010 120.500 -0.113 0.000 2.494 338 R HA 0.467 4.807 4.340 0.000 0.000 0.305 338 R C -0.483 175.713 176.300 -0.174 0.000 0.959 338 R CA -0.507 55.497 56.100 -0.160 0.000 0.864 338 R CB 2.123 32.295 30.300 -0.214 0.000 1.159 338 R HN 0.339 nan 8.270 nan 0.000 0.446 339 R N 2.803 123.212 120.500 -0.153 0.000 2.343 339 R HA 0.312 4.652 4.340 0.000 0.000 0.320 339 R C -1.070 175.139 176.300 -0.152 0.000 0.956 339 R CA -0.575 55.450 56.100 -0.126 0.000 0.836 339 R CB 0.907 31.169 30.300 -0.063 0.000 1.151 339 R HN 0.576 nan 8.270 nan 0.000 0.450 340 N N 6.163 124.751 118.700 -0.186 0.000 2.527 340 N HA 0.206 4.946 4.740 0.000 0.000 0.236 340 N C -0.365 175.167 175.510 0.035 0.000 0.999 340 N CA -0.271 52.698 53.050 -0.136 0.000 0.935 340 N CB 1.252 39.549 38.487 -0.316 0.000 1.132 340 N HN 0.550 nan 8.380 nan 0.000 0.511 341 I N 2.752 123.343 120.570 0.036 0.000 2.578 341 I HA -0.015 4.155 4.170 0.000 0.000 0.286 341 I C 0.486 176.680 176.117 0.130 0.000 1.126 341 I CA -0.097 61.250 61.300 0.078 0.000 1.380 341 I CB -0.192 37.825 38.000 0.027 0.000 1.408 341 I HN 0.313 nan 8.210 nan 0.000 0.532 342 F N 8.342 128.323 119.950 0.052 0.000 2.438 342 F HA 0.384 4.911 4.527 0.000 0.000 0.360 342 F C -0.249 175.572 175.800 0.035 0.000 1.118 342 F CA -0.392 57.643 58.000 0.057 0.000 1.164 342 F CB 0.278 39.319 39.000 0.068 0.000 1.131 342 F HN 0.232 nan 8.300 nan 0.000 0.527 343 L N 8.727 129.696 121.223 -0.422 0.000 2.334 343 L HA 0.431 4.771 4.340 0.000 0.000 0.277 343 L C -1.791 174.817 176.870 -0.437 0.000 1.075 343 L CA -2.022 52.642 54.840 -0.295 0.000 0.804 343 L CB 0.810 42.744 42.059 -0.207 0.000 1.174 343 L HN 0.505 nan 8.230 nan 0.000 0.438 344 P HA 0.235 nan 4.420 nan 0.000 0.277 344 P C -2.363 174.883 177.300 -0.090 0.000 1.271 344 P CA -1.518 61.546 63.100 -0.061 0.000 0.795 344 P CB 0.300 32.023 31.700 0.039 0.000 1.101 345 P HA -0.224 nan 4.420 nan 0.000 0.216 345 P C 1.621 178.897 177.300 -0.039 0.000 1.154 345 P CA 2.516 65.593 63.100 -0.038 0.000 0.865 345 P CB -0.550 31.147 31.700 -0.005 0.000 0.789 346 A N -0.924 121.882 122.820 -0.025 0.000 1.892 346 A HA -0.193 4.127 4.320 0.000 0.000 0.218 346 A C 2.109 179.672 177.584 -0.036 0.000 1.188 346 A CA 1.835 53.858 52.037 -0.023 0.000 0.631 346 A CB -1.603 17.391 19.000 -0.009 0.000 0.822 346 A HN 0.175 nan 8.150 nan 0.000 0.447 347 L N 0.461 121.656 121.223 -0.046 0.000 2.529 347 L HA 0.053 4.393 4.340 0.000 0.000 0.223 347 L C 1.291 178.115 176.870 -0.075 0.000 1.113 347 L CA 0.325 55.132 54.840 -0.054 0.000 0.861 347 L CB -0.216 41.814 42.059 -0.049 0.000 1.012 347 L HN 0.453 nan 8.230 nan 0.000 0.461 348 S N 0.427 116.069 115.700 -0.096 0.000 2.599 348 S HA 0.069 4.539 4.470 0.000 0.000 0.303 348 S C 1.552 176.102 174.600 -0.083 0.000 1.267 348 S CA 0.146 58.278 58.200 -0.114 0.000 1.055 348 S CB 0.519 63.648 63.200 -0.118 0.000 0.790 348 S HN 0.583 nan 8.310 nan 0.000 0.500 349 G N 3.607 112.357 108.800 -0.084 0.000 2.693 349 G HA2 -0.394 3.566 3.960 0.000 0.000 0.240 349 G HA3 -0.394 3.566 3.960 0.000 0.000 0.240 349 G C 0.343 175.210 174.900 -0.056 0.000 1.102 349 G CA 0.592 45.654 45.100 -0.064 0.000 0.694 349 G HN 0.997 nan 8.290 nan 0.000 0.531 350 R N 1.830 122.297 120.500 -0.054 0.000 2.485 350 R HA 0.264 4.604 4.340 0.000 0.000 0.304 350 R C -2.108 174.163 176.300 -0.048 0.000 0.934 350 R CA -0.651 55.420 56.100 -0.048 0.000 1.102 350 R CB -0.102 30.171 30.300 -0.046 0.000 0.906 350 R HN 0.272 nan 8.270 nan 0.000 0.407 351 P HA -0.037 nan 4.420 nan 0.000 0.267 351 P C -0.408 176.865 177.300 -0.046 0.000 1.200 351 P CA -0.026 63.047 63.100 -0.046 0.000 0.772 351 P CB 0.429 32.103 31.700 -0.042 0.000 0.855 352 I N 2.210 122.750 120.570 -0.050 0.000 2.372 352 I HA -0.016 4.154 4.170 0.000 0.000 0.298 352 I C 1.870 177.959 176.117 -0.046 0.000 1.137 352 I CA 0.546 61.816 61.300 -0.050 0.000 1.314 352 I CB -0.604 37.361 38.000 -0.058 0.000 1.444 352 I HN 0.430 nan 8.210 nan 0.000 0.541 353 T N 1.640 116.170 114.554 -0.040 0.000 2.897 353 T HA 0.141 4.491 4.350 0.000 0.000 0.271 353 T C 0.905 175.584 174.700 -0.035 0.000 1.084 353 T CA 0.772 62.851 62.100 -0.035 0.000 1.123 353 T CB -0.233 68.618 68.868 -0.030 0.000 0.865 353 T HN 0.745 nan 8.240 nan 0.000 0.496 354 G N -0.587 108.189 108.800 -0.039 0.000 2.320 354 G HA2 0.620 4.580 3.960 0.000 0.000 0.296 354 G HA3 0.620 4.580 3.960 0.000 0.000 0.296 354 G C -1.921 172.948 174.900 -0.051 0.000 1.306 354 G CA -0.441 44.635 45.100 -0.041 0.000 0.836 354 G HN 1.002 nan 8.290 nan 0.000 0.517 355 A N -0.442 122.344 122.820 -0.056 0.000 2.594 355 A HA 0.918 5.238 4.320 0.000 0.000 0.296 355 A C -0.909 176.623 177.584 -0.085 0.000 1.056 355 A CA 0.113 52.101 52.037 -0.082 0.000 0.693 355 A CB 1.975 20.911 19.000 -0.108 0.000 1.278 355 A HN 1.441 nan 8.150 nan 0.000 0.408 356 K N 0.596 120.928 120.400 -0.113 0.000 2.642 356 K HA 0.650 4.970 4.320 0.000 0.000 0.290 356 K C -1.833 174.694 176.600 -0.122 0.000 1.006 356 K CA -0.651 55.587 56.287 -0.082 0.000 0.869 356 K CB 1.024 33.524 32.500 -0.000 0.000 1.499 356 K HN 0.491 nan 8.250 nan 0.000 0.403 357 F N 1.817 121.784 119.950 0.029 0.000 2.371 357 F HA 0.431 4.958 4.527 0.000 0.000 0.329 357 F C -0.119 175.718 175.800 0.061 0.000 1.107 357 F CA 0.394 58.420 58.000 0.044 0.000 1.137 357 F CB 1.599 40.613 39.000 0.024 0.000 1.214 357 F HN 0.436 nan 8.300 nan 0.000 0.536 358 Q N 2.549 122.568 119.800 0.366 0.000 2.597 358 Q HA 0.163 4.503 4.340 0.000 0.000 0.227 358 Q C -0.974 175.201 176.000 0.291 0.000 0.803 358 Q CA -0.475 55.474 55.803 0.244 0.000 1.030 358 Q CB 0.439 29.277 28.738 0.166 0.000 1.559 358 Q HN 0.772 nan 8.270 nan 0.000 0.481 359 N N 3.431 122.262 118.700 0.219 0.000 2.725 359 N HA -0.252 4.488 4.740 0.000 0.000 0.251 359 N C -0.677 175.004 175.510 0.284 0.000 1.031 359 N CA 1.666 54.852 53.050 0.228 0.000 0.720 359 N CB -1.187 37.448 38.487 0.247 0.000 0.930 359 N HN 0.995 nan 8.380 nan 0.000 0.543 360 N N -4.141 114.657 118.700 0.164 0.000 2.984 360 N HA -0.256 4.485 4.740 0.000 0.000 0.227 360 N C -1.160 174.352 175.510 0.004 0.000 0.903 360 N CA 0.885 53.921 53.050 -0.023 0.000 0.995 360 N CB -0.698 37.674 38.487 -0.191 0.000 1.065 360 N HN 0.410 nan 8.380 nan 0.000 0.585 361 Y N 0.631 121.097 120.300 0.277 0.000 2.409 361 Y HA 0.556 5.106 4.550 0.000 0.000 0.339 361 Y C -0.027 175.960 175.900 0.146 0.000 1.033 361 Y CA -0.800 57.439 58.100 0.233 0.000 1.094 361 Y CB 1.279 39.851 38.460 0.186 0.000 1.210 361 Y HN 0.005 nan 8.280 nan 0.000 0.456 362 L N 5.243 126.527 121.223 0.102 0.000 2.262 362 L HA 0.566 4.906 4.340 0.000 0.000 0.288 362 L C -1.221 175.596 176.870 -0.088 0.000 1.035 362 L CA -0.198 54.467 54.840 -0.292 0.000 0.820 362 L CB 0.019 41.795 42.059 -0.470 0.000 1.204 362 L HN 0.483 nan 8.230 nan 0.000 0.424 363 I N 6.649 127.167 120.570 -0.086 0.000 2.339 363 I HA 0.377 4.547 4.170 0.000 0.000 0.290 363 I C -0.501 175.573 176.117 -0.071 0.000 0.994 363 I CA -0.449 60.829 61.300 -0.037 0.000 1.191 363 I CB 1.350 39.345 38.000 -0.009 0.000 1.343 363 I HN 0.538 nan 8.210 nan 0.000 0.458 364 I N 5.196 125.733 120.570 -0.056 0.000 2.406 364 I HA 0.346 4.516 4.170 0.000 0.000 0.290 364 I C 0.136 176.230 176.117 -0.039 0.000 0.999 364 I CA -0.123 61.141 61.300 -0.060 0.000 1.124 364 I CB 1.877 39.839 38.000 -0.064 0.000 1.289 364 I HN 0.505 nan 8.210 nan 0.000 0.441 365 S N 0.000 115.677 115.700 -0.039 0.000 2.498 365 S HA 0.000 4.470 4.470 0.000 0.000 0.327 365 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 365 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 365 S HN 0.000 nan 8.310 nan 0.000 0.517