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 3mbh_1_C DATA FIRST_RESID 2 DATA SEQUENCE YANKVKKIAA VHDLSGXGRV SLTVVIPILS SXGFQVCPLP TAVLSNHTQY DATA SEQUENCE PGFSFLDLTD EXPKIIAEWK KLEVQFDAIY TGYLGSPRQI QIVSDFIKDF DATA SEQUENCE RQPDSLIVAD PVLGDNGRLY TNFDXEXVKE XRHLITKADV ITPNLTELFY DATA SEQUENCE LLDEPYKADS TDEELKEYLR LLSDKGPQVV IITSVPVHDE PHKTSVYAYN DATA SEQUENCE RQGNRYWKVT CPYLPAHYPG TGDTFTSVIT GSLXQGDSLP XALDRATQFI DATA SEQUENCE LQGIRATFGY EYDNREGILL EKVLHNLDXP IQXASYELI 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.895 175.900 -0.009 0.000 1.272 2 Y CA 0.000 58.095 58.100 -0.008 0.000 1.940 2 Y CB 0.000 38.455 38.460 -0.008 0.000 1.050 3 A N 3.829 126.335 122.820 -0.524 0.000 2.604 3 A HA 0.665 4.985 4.320 -0.000 0.000 0.295 3 A C -2.007 175.339 177.584 -0.397 0.000 1.067 3 A CA -0.695 51.199 52.037 -0.238 0.000 0.683 3 A CB 1.752 20.690 19.000 -0.103 0.000 1.281 3 A HN 0.632 nan 8.150 nan 0.000 0.407 4 N N 0.488 119.134 118.700 -0.089 0.000 2.707 4 N HA 0.322 5.062 4.740 -0.000 0.000 0.249 4 N C -0.346 175.160 175.510 -0.007 0.000 1.299 4 N CA 0.047 53.075 53.050 -0.037 0.000 0.769 4 N CB 1.005 39.571 38.487 0.131 0.000 1.236 4 N HN 0.821 nan 8.380 nan 0.000 0.524 5 K N -0.577 119.805 120.400 -0.030 0.000 2.318 5 K HA 0.498 4.818 4.320 -0.000 0.000 0.243 5 K C 0.087 176.681 176.600 -0.010 0.000 1.047 5 K CA -0.558 55.717 56.287 -0.019 0.000 0.937 5 K CB -0.054 32.430 32.500 -0.027 0.000 1.225 5 K HN 0.029 nan 8.250 nan 0.000 0.506 6 V N 2.197 122.104 119.914 -0.010 0.000 2.405 6 V HA 0.210 4.330 4.120 -0.000 0.000 0.264 6 V C 0.501 176.627 176.094 0.053 0.000 1.048 6 V CA -0.461 61.838 62.300 -0.001 0.000 0.966 6 V CB -0.061 31.752 31.823 -0.018 0.000 1.015 6 V HN 0.715 nan 8.190 nan 0.000 0.477 7 K N 4.622 125.103 120.400 0.135 0.000 2.355 7 K HA 0.334 4.654 4.320 -0.000 0.000 0.270 7 K C -0.211 176.526 176.600 0.227 0.000 1.003 7 K CA -0.229 56.179 56.287 0.202 0.000 0.957 7 K CB 0.777 33.462 32.500 0.308 0.000 0.939 7 K HN 0.553 nan 8.250 nan 0.000 0.482 8 K N 2.803 123.297 120.400 0.157 0.000 2.221 8 K HA 0.453 4.773 4.320 -0.000 0.000 0.258 8 K C -0.453 176.283 176.600 0.227 0.000 0.944 8 K CA -0.544 55.851 56.287 0.180 0.000 0.823 8 K CB 1.393 33.967 32.500 0.122 0.000 1.113 8 K HN 0.415 nan 8.250 nan 0.000 0.431 9 I N 1.962 122.647 120.570 0.191 0.000 2.418 9 I HA 0.272 4.442 4.170 -0.000 0.000 0.287 9 I C -0.225 175.899 176.117 0.012 0.000 1.008 9 I CA -0.968 60.393 61.300 0.103 0.000 1.104 9 I CB 1.954 39.987 38.000 0.055 0.000 1.264 9 I HN 0.619 nan 8.210 nan 0.000 0.438 10 A N 5.291 127.965 122.820 -0.243 0.000 2.354 10 A HA 0.718 5.038 4.320 -0.000 0.000 0.281 10 A C 0.185 177.723 177.584 -0.078 0.000 1.174 10 A CA -0.310 51.457 52.037 -0.450 0.000 0.828 10 A CB 0.296 18.727 19.000 -0.948 0.000 1.099 10 A HN 0.813 nan 8.150 nan 0.000 0.516 11 A N 3.150 125.967 122.820 -0.005 0.000 2.273 11 A HA 0.556 4.876 4.320 -0.000 0.000 0.320 11 A C -0.368 177.273 177.584 0.096 0.000 1.358 11 A CA -0.400 51.674 52.037 0.062 0.000 0.910 11 A CB 0.386 19.387 19.000 0.002 0.000 1.159 11 A HN 0.954 nan 8.150 nan 0.000 0.526 12 V N 5.886 125.826 119.914 0.042 0.000 2.247 12 V HA 0.335 4.454 4.120 -0.000 0.000 0.262 12 V C -0.072 175.892 176.094 -0.216 0.000 1.096 12 V CA -0.017 62.237 62.300 -0.077 0.000 0.895 12 V CB -1.076 30.692 31.823 -0.091 0.000 1.141 12 V HN 0.897 nan 8.190 nan 0.000 0.478 13 H N 1.780 120.800 119.070 -0.082 0.000 2.990 13 H HA 0.370 4.926 4.556 -0.000 0.000 0.343 13 H C -0.887 174.440 175.328 -0.003 0.000 1.270 13 H CA -0.839 55.187 56.048 -0.037 0.000 1.118 13 H CB 2.563 32.258 29.762 -0.111 0.000 1.861 13 H HN 0.642 nan 8.280 nan 0.000 0.544 14 D N 0.882 121.386 120.400 0.174 0.000 2.377 14 D HA 0.155 4.795 4.640 -0.000 0.000 0.245 14 D C -0.294 176.010 176.300 0.008 0.000 1.196 14 D CA -0.585 53.456 54.000 0.067 0.000 0.962 14 D CB 1.845 42.654 40.800 0.014 0.000 1.127 14 D HN 0.086 nan 8.370 nan 0.000 0.471 15 L N 0.515 121.720 121.223 -0.030 0.000 2.294 15 L HA 0.320 4.660 4.340 -0.000 0.000 0.283 15 L C -1.073 175.767 176.870 -0.051 0.000 1.015 15 L CA -0.165 54.653 54.840 -0.035 0.000 0.831 15 L CB 1.410 43.450 42.059 -0.032 0.000 1.217 15 L HN 0.332 nan 8.230 nan 0.000 0.420 16 S N 2.976 118.648 115.700 -0.048 0.000 2.473 16 S HA 0.776 5.246 4.470 -0.000 0.000 0.307 16 S C 0.342 174.924 174.600 -0.031 0.000 1.094 16 S CA -0.363 57.809 58.200 -0.048 0.000 1.070 16 S CB 1.572 64.737 63.200 -0.058 0.000 1.019 16 S HN 0.900 nan 8.310 nan 0.000 0.480 20 R N 0.437 121.068 120.500 0.219 0.000 2.423 20 R HA 0.531 4.871 4.340 -0.000 0.000 0.293 20 R C -0.157 176.213 176.300 0.116 0.000 1.196 20 R CA -0.468 55.716 56.100 0.140 0.000 1.262 20 R CB 1.248 31.628 30.300 0.133 0.000 1.116 20 R HN 0.650 nan 8.270 nan 0.000 0.566 21 V N -1.332 118.632 119.914 0.083 0.000 3.102 21 V HA 0.682 4.802 4.120 -0.000 0.000 0.312 21 V C 0.721 176.821 176.094 0.010 0.000 1.135 21 V CA -0.410 61.913 62.300 0.039 0.000 1.022 21 V CB 1.702 33.518 31.823 -0.012 0.000 1.056 21 V HN 0.855 nan 8.190 nan 0.000 0.436 22 S N 1.250 116.956 115.700 0.010 0.000 3.938 22 S HA -0.347 4.123 4.470 -0.000 0.000 0.624 22 S C 1.027 175.543 174.600 -0.140 0.000 2.186 22 S CA 1.365 59.553 58.200 -0.019 0.000 4.144 22 S CB -1.916 61.305 63.200 0.035 0.000 0.230 22 S HN 1.383 nan 8.310 nan 0.000 0.755 23 L N 2.374 123.536 121.223 -0.101 0.000 2.131 23 L HA -0.039 4.301 4.340 -0.000 0.000 0.210 23 L C 2.978 179.810 176.870 -0.063 0.000 1.092 23 L CA 1.888 56.661 54.840 -0.112 0.000 0.759 23 L CB -1.182 40.848 42.059 -0.048 0.000 0.903 23 L HN 1.019 nan 8.230 nan 0.000 0.435 24 T N -4.560 109.976 114.554 -0.030 0.000 3.163 24 T HA 0.023 4.373 4.350 -0.000 0.000 0.260 24 T C 1.383 176.091 174.700 0.014 0.000 1.156 24 T CA 0.330 62.429 62.100 -0.002 0.000 1.072 24 T CB 0.172 69.047 68.868 0.012 0.000 0.937 24 T HN 0.093 nan 8.240 nan 0.000 0.528 25 V N -0.247 119.667 119.914 -0.000 0.000 2.996 25 V HA 0.089 4.208 4.120 -0.000 0.000 0.235 25 V C 2.572 178.670 176.094 0.007 0.000 1.205 25 V CA 0.370 62.687 62.300 0.029 0.000 1.225 25 V CB 0.337 32.192 31.823 0.054 0.000 0.995 25 V HN 0.315 nan 8.190 nan 0.000 0.484 26 V N 0.672 120.548 119.914 -0.064 0.000 2.332 26 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 26 V C 2.185 178.270 176.094 -0.016 0.000 1.055 26 V CA 2.465 64.726 62.300 -0.065 0.000 1.038 26 V CB -0.521 31.112 31.823 -0.316 0.000 0.651 26 V HN 0.438 nan 8.190 nan 0.000 0.450 27 I N 0.337 120.890 120.570 -0.028 0.000 2.142 27 I HA -0.132 4.038 4.170 -0.000 0.000 0.240 27 I C 0.025 176.151 176.117 0.014 0.000 1.078 27 I CA 1.679 62.981 61.300 0.003 0.000 1.343 27 I CB -1.427 36.575 38.000 0.002 0.000 1.046 27 I HN 0.370 nan 8.210 nan 0.000 0.405 28 P HA -0.094 nan 4.420 nan 0.000 0.217 28 P C 1.901 179.197 177.300 -0.007 0.000 1.151 28 P CA 1.560 64.666 63.100 0.009 0.000 0.828 28 P CB -0.009 31.706 31.700 0.025 0.000 0.788 29 I N -0.702 119.866 120.570 -0.005 0.000 2.142 29 I HA -0.218 3.952 4.170 -0.000 0.000 0.240 29 I C 2.590 178.686 176.117 -0.036 0.000 1.078 29 I CA 1.382 62.646 61.300 -0.061 0.000 1.343 29 I CB -0.713 37.243 38.000 -0.072 0.000 1.046 29 I HN -0.168 nan 8.210 nan 0.000 0.405 30 L N -0.096 121.147 121.223 0.033 0.000 2.093 30 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 30 L C 2.680 179.622 176.870 0.120 0.000 1.085 30 L CA 1.032 55.949 54.840 0.127 0.000 0.755 30 L CB -0.439 41.713 42.059 0.154 0.000 0.904 30 L HN 0.213 nan 8.230 nan 0.000 0.435 31 S N -0.699 115.030 115.700 0.048 0.000 2.368 31 S HA -0.104 4.366 4.470 -0.000 0.000 0.225 31 S C 1.254 175.817 174.600 -0.061 0.000 1.030 31 S CA 0.637 58.838 58.200 0.002 0.000 0.999 31 S CB -0.166 63.033 63.200 -0.001 0.000 0.844 31 S HN 0.337 nan 8.310 nan 0.000 0.459 35 F N 1.038 120.972 119.950 -0.027 0.000 2.495 35 F HA 0.607 5.134 4.527 -0.000 0.000 0.327 35 F C 0.339 176.139 175.800 -0.000 0.000 1.103 35 F CA -1.223 56.772 58.000 -0.010 0.000 0.949 35 F CB 2.073 41.070 39.000 -0.005 0.000 1.142 35 F HN 0.009 nan 8.300 nan 0.000 0.457 36 Q N 2.322 122.228 119.800 0.176 0.000 2.288 36 Q HA 0.492 4.832 4.340 -0.000 0.000 0.258 36 Q C -1.431 174.651 176.000 0.137 0.000 0.957 36 Q CA -0.331 55.541 55.803 0.114 0.000 0.919 36 Q CB 1.053 29.836 28.738 0.076 0.000 1.185 36 Q HN 0.586 nan 8.270 nan 0.000 0.408 37 V N 4.622 124.599 119.914 0.105 0.000 2.394 37 V HA 0.284 4.404 4.120 -0.000 0.000 0.282 37 V C -0.506 175.637 176.094 0.081 0.000 1.031 37 V CA -0.774 61.581 62.300 0.092 0.000 0.881 37 V CB 1.362 33.228 31.823 0.071 0.000 0.982 37 V HN 0.896 nan 8.190 nan 0.000 0.451 38 C N 7.820 127.168 119.300 0.080 0.000 2.294 38 C HA 0.453 4.912 4.460 -0.000 0.000 0.319 38 C C -2.194 172.879 174.990 0.137 0.000 1.164 38 C CA -1.338 57.739 59.018 0.097 0.000 1.497 38 C CB 0.681 28.463 27.740 0.070 0.000 2.061 38 C HN 0.644 nan 8.230 nan 0.000 0.438 39 P HA 0.224 nan 4.420 nan 0.000 0.279 39 P C -0.784 176.640 177.300 0.207 0.000 1.239 39 P CA -0.267 62.917 63.100 0.140 0.000 0.789 39 P CB 1.261 33.009 31.700 0.079 0.000 0.933 40 L N 5.876 127.146 121.223 0.079 0.000 2.387 40 L HA 0.437 4.777 4.340 -0.000 0.000 0.259 40 L C -2.465 174.331 176.870 -0.122 0.000 1.050 40 L CA -2.691 52.067 54.840 -0.136 0.000 0.922 40 L CB 0.761 42.636 42.059 -0.307 0.000 1.280 40 L HN 0.160 nan 8.230 nan 0.000 0.449 41 P HA 0.196 nan 4.420 nan 0.000 0.271 41 P C 0.255 177.508 177.300 -0.079 0.000 1.216 41 P CA -0.101 62.962 63.100 -0.062 0.000 0.776 41 P CB 0.876 32.541 31.700 -0.058 0.000 0.881 42 T N -0.404 114.132 114.554 -0.030 0.000 3.037 42 T HA 0.486 4.836 4.350 -0.000 0.000 0.252 42 T C 0.607 175.293 174.700 -0.024 0.000 1.073 42 T CA 0.356 62.447 62.100 -0.015 0.000 1.091 42 T CB 0.080 68.977 68.868 0.050 0.000 0.935 42 T HN 0.674 nan 8.240 nan 0.000 0.488 43 A N 0.023 122.810 122.820 -0.054 0.000 2.597 43 A HA 0.642 4.961 4.320 -0.000 0.000 0.292 43 A C -1.750 175.729 177.584 -0.174 0.000 1.057 43 A CA -0.755 51.164 52.037 -0.196 0.000 0.674 43 A CB 1.271 20.143 19.000 -0.214 0.000 1.278 43 A HN 0.237 nan 8.150 nan 0.000 0.416 44 V N 1.152 120.919 119.914 -0.245 0.000 2.448 44 V HA 0.676 4.796 4.120 -0.000 0.000 0.295 44 V C -0.957 175.063 176.094 -0.123 0.000 1.025 44 V CA -0.315 61.897 62.300 -0.147 0.000 0.859 44 V CB 1.108 32.862 31.823 -0.115 0.000 0.988 44 V HN 0.720 nan 8.190 nan 0.000 0.431 45 L N 3.101 124.294 121.223 -0.050 0.000 2.371 45 L HA 0.504 4.844 4.340 -0.000 0.000 0.262 45 L C 1.243 178.121 176.870 0.013 0.000 1.006 45 L CA -0.066 54.797 54.840 0.037 0.000 0.818 45 L CB 2.163 44.256 42.059 0.056 0.000 1.354 45 L HN 0.667 nan 8.230 nan 0.000 0.415 46 S N 0.087 115.813 115.700 0.044 0.000 2.419 46 S HA 0.000 4.470 4.470 -0.000 0.000 0.233 46 S C 0.413 174.976 174.600 -0.061 0.000 1.016 46 S CA 0.900 59.094 58.200 -0.011 0.000 0.974 46 S CB -0.721 62.474 63.200 -0.007 0.000 0.786 46 S HN 0.836 nan 8.310 nan 0.000 0.492 47 N N -0.186 118.488 118.700 -0.044 0.000 3.322 47 N HA 0.083 4.823 4.740 -0.000 0.000 0.233 47 N C -1.242 174.222 175.510 -0.077 0.000 1.399 47 N CA -0.661 52.315 53.050 -0.123 0.000 0.894 47 N CB 0.425 38.713 38.487 -0.333 0.000 1.440 47 N HN 0.380 nan 8.380 nan 0.000 0.503 48 H N -1.336 117.751 119.070 0.029 0.000 2.745 48 H HA 0.216 4.772 4.556 -0.000 0.000 0.373 48 H C 1.178 176.413 175.328 -0.155 0.000 1.226 48 H CA 0.684 56.653 56.048 -0.131 0.000 1.435 48 H CB 0.112 29.798 29.762 -0.128 0.000 1.461 48 H HN 0.707 nan 8.280 nan 0.000 0.616 49 T N -1.578 112.861 114.554 -0.191 0.000 3.169 49 T HA 0.008 4.358 4.350 -0.000 0.000 0.250 49 T C 0.792 175.499 174.700 0.011 0.000 1.111 49 T CA 0.250 62.081 62.100 -0.448 0.000 1.010 49 T CB -0.289 68.101 68.868 -0.796 0.000 0.984 49 T HN 0.728 nan 8.240 nan 0.000 0.537 50 Q N -0.405 119.543 119.800 0.246 0.000 2.319 50 Q HA 0.225 4.565 4.340 -0.000 0.000 0.202 50 Q C -0.541 175.553 176.000 0.157 0.000 0.896 50 Q CA -0.211 55.681 55.803 0.148 0.000 0.942 50 Q CB 0.215 28.926 28.738 -0.045 0.000 1.083 50 Q HN 0.594 nan 8.270 nan 0.000 0.510 51 Y N 0.853 121.273 120.300 0.201 0.000 2.281 51 Y HA 0.034 4.584 4.550 -0.000 0.000 0.337 51 Y C -1.130 174.852 175.900 0.136 0.000 1.304 51 Y CA -1.810 56.344 58.100 0.090 0.000 1.465 51 Y CB 0.091 38.530 38.460 -0.034 0.000 1.350 51 Y HN -0.036 nan 8.280 nan 0.000 0.575 52 P HA 0.001 nan 4.420 nan 0.000 0.218 52 P C -0.004 177.390 177.300 0.157 0.000 1.149 52 P CA 1.381 64.583 63.100 0.169 0.000 0.817 52 P CB 0.329 32.095 31.700 0.110 0.000 0.785 53 G N -1.472 107.433 108.800 0.174 0.000 2.708 53 G HA2 0.647 4.607 3.960 -0.000 0.000 0.289 53 G HA3 0.647 4.607 3.960 -0.000 0.000 0.289 53 G C -1.814 173.198 174.900 0.188 0.000 1.416 53 G CA -0.737 44.385 45.100 0.037 0.000 0.829 53 G HN 0.049 nan 8.290 nan 0.000 0.480 54 F N -1.177 118.784 119.950 0.019 0.000 2.708 54 F HA 0.683 5.210 4.527 -0.000 0.000 0.309 54 F C -0.098 175.732 175.800 0.051 0.000 1.120 54 F CA -1.306 56.703 58.000 0.016 0.000 0.978 54 F CB 0.744 39.773 39.000 0.047 0.000 1.283 54 F HN 0.716 nan 8.300 nan 0.000 0.439 55 S N 1.283 117.095 115.700 0.187 0.000 2.603 55 S HA 0.774 5.244 4.470 -0.000 0.000 0.268 55 S C -1.119 173.728 174.600 0.411 0.000 1.317 55 S CA -0.362 57.944 58.200 0.177 0.000 1.012 55 S CB 1.700 64.953 63.200 0.087 0.000 0.926 55 S HN 1.016 nan 8.310 nan 0.000 0.539 56 F N 1.088 121.134 119.950 0.159 0.000 2.605 56 F HA 0.598 5.125 4.527 -0.000 0.000 0.320 56 F C -1.872 173.995 175.800 0.112 0.000 1.159 56 F CA -1.015 57.103 58.000 0.197 0.000 0.999 56 F CB 1.566 40.765 39.000 0.332 0.000 1.258 56 F HN 0.686 nan 8.300 nan 0.000 0.464 57 L N 6.325 127.259 121.223 -0.482 0.000 2.372 57 L HA 0.474 4.814 4.340 -0.000 0.000 0.274 57 L C -1.180 175.305 176.870 -0.643 0.000 0.988 57 L CA -0.286 54.330 54.840 -0.375 0.000 0.833 57 L CB 1.098 43.043 42.059 -0.191 0.000 1.236 57 L HN 0.606 nan 8.230 nan 0.000 0.410 58 D N 4.526 124.658 120.400 -0.446 0.000 2.317 58 D HA 0.163 4.803 4.640 -0.000 0.000 0.252 58 D C 0.303 176.515 176.300 -0.147 0.000 1.174 58 D CA 0.184 54.022 54.000 -0.271 0.000 0.866 58 D CB 0.945 41.794 40.800 0.081 0.000 1.127 58 D HN 0.659 nan 8.370 nan 0.000 0.467 59 L N 3.558 124.699 121.223 -0.136 0.000 2.791 59 L HA 0.075 4.415 4.340 -0.000 0.000 0.239 59 L C 1.890 178.708 176.870 -0.086 0.000 1.203 59 L CA -0.152 54.622 54.840 -0.109 0.000 1.002 59 L CB -0.086 41.899 42.059 -0.122 0.000 1.295 59 L HN 0.402 nan 8.230 nan 0.000 0.504 60 T N -0.519 114.002 114.554 -0.055 0.000 2.699 60 T HA -0.208 4.142 4.350 -0.000 0.000 0.268 60 T C 1.292 175.956 174.700 -0.060 0.000 1.036 60 T CA 1.758 63.828 62.100 -0.049 0.000 1.147 60 T CB -0.074 68.782 68.868 -0.020 0.000 0.862 60 T HN 0.351 nan 8.240 nan 0.000 0.446 61 D N 0.240 120.608 120.400 -0.053 0.000 2.277 61 D HA 0.086 4.726 4.640 -0.000 0.000 0.208 61 D C 1.259 177.516 176.300 -0.072 0.000 0.962 61 D CA 0.513 54.481 54.000 -0.053 0.000 0.865 61 D CB -0.086 40.691 40.800 -0.038 0.000 0.939 61 D HN 0.414 nan 8.370 nan 0.000 0.510 65 K N 0.325 120.647 120.400 -0.131 0.000 2.103 65 K HA 0.122 4.442 4.320 -0.000 0.000 0.204 65 K C 1.824 178.318 176.600 -0.176 0.000 1.052 65 K CA 1.265 57.482 56.287 -0.117 0.000 0.945 65 K CB -0.056 32.385 32.500 -0.099 0.000 0.722 65 K HN 0.216 nan 8.250 nan 0.000 0.443 66 I N 1.043 121.430 120.570 -0.305 0.000 2.163 66 I HA -0.256 3.914 4.170 -0.000 0.000 0.240 66 I C 2.214 177.947 176.117 -0.640 0.000 1.081 66 I CA 1.190 62.168 61.300 -0.537 0.000 1.353 66 I CB -0.266 37.282 38.000 -0.753 0.000 1.054 66 I HN 0.057 nan 8.210 nan 0.000 0.407 67 I N 1.040 121.304 120.570 -0.510 0.000 2.151 67 I HA -0.351 3.819 4.170 -0.000 0.000 0.243 67 I C 2.808 178.995 176.117 0.117 0.000 1.080 67 I CA 1.562 62.747 61.300 -0.191 0.000 1.339 67 I CB -0.554 37.392 38.000 -0.090 0.000 1.039 67 I HN 0.217 nan 8.210 nan 0.000 0.409 68 A N 0.299 123.145 122.820 0.044 0.000 1.908 68 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 68 A C 2.248 179.911 177.584 0.131 0.000 1.181 68 A CA 1.675 53.771 52.037 0.098 0.000 0.627 68 A CB -0.428 18.595 19.000 0.039 0.000 0.818 68 A HN 0.386 nan 8.150 nan 0.000 0.445 69 E N -0.998 119.250 120.200 0.080 0.000 2.072 69 E HA -0.175 4.175 4.350 -0.000 0.000 0.190 69 E C 1.828 178.624 176.600 0.327 0.000 0.982 69 E CA 0.845 57.331 56.400 0.143 0.000 0.803 69 E CB -0.406 29.344 29.700 0.082 0.000 0.755 69 E HN 0.845 nan 8.360 nan 0.000 0.453 70 W N 1.971 123.374 121.300 0.172 0.000 2.342 70 W HA -0.107 4.553 4.660 -0.000 0.000 0.297 70 W C 2.095 178.835 176.519 0.369 0.000 1.213 70 W CA 0.698 58.203 57.345 0.267 0.000 1.251 70 W CB -0.632 29.006 29.460 0.297 0.000 1.136 70 W HN 0.124 nan 8.180 nan 0.000 0.526 71 K N 0.152 120.904 120.400 0.588 0.000 2.057 71 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 71 K C 1.914 178.629 176.600 0.192 0.000 1.050 71 K CA 1.335 57.822 56.287 0.333 0.000 0.935 71 K CB -0.357 32.274 32.500 0.218 0.000 0.715 71 K HN 0.079 nan 8.250 nan 0.000 0.439 72 K N 0.838 121.348 120.400 0.183 0.000 2.148 72 K HA -0.043 4.277 4.320 -0.000 0.000 0.204 72 K C 1.913 178.578 176.600 0.107 0.000 1.050 72 K CA 0.811 57.169 56.287 0.117 0.000 0.942 72 K CB 0.007 32.569 32.500 0.103 0.000 0.724 72 K HN 0.110 nan 8.250 nan 0.000 0.446 73 L N 0.879 122.191 121.223 0.148 0.000 2.478 73 L HA -0.045 4.295 4.340 -0.000 0.000 0.223 73 L C -0.005 176.899 176.870 0.058 0.000 1.140 73 L CA 0.577 55.479 54.840 0.103 0.000 0.842 73 L CB -0.289 41.847 42.059 0.127 0.000 0.953 73 L HN 0.294 nan 8.230 nan 0.000 0.452 74 E N -0.614 119.630 120.200 0.074 0.000 2.513 74 E HA -0.211 4.139 4.350 -0.000 0.000 0.257 74 E C 0.044 176.629 176.600 -0.025 0.000 1.098 74 E CA 0.214 56.625 56.400 0.019 0.000 0.752 74 E CB -1.932 27.762 29.700 -0.010 0.000 1.324 74 E HN 0.236 nan 8.360 nan 0.000 0.403 75 V N 0.872 120.776 119.914 -0.016 0.000 2.686 75 V HA 0.071 4.191 4.120 -0.000 0.000 0.295 75 V C 0.275 176.192 176.094 -0.296 0.000 1.055 75 V CA 0.278 62.430 62.300 -0.246 0.000 1.050 75 V CB 1.266 32.799 31.823 -0.483 0.000 0.984 75 V HN 0.212 nan 8.190 nan 0.000 0.482 76 Q N 5.691 125.251 119.800 -0.401 0.000 2.316 76 Q HA 0.501 4.841 4.340 -0.000 0.000 0.264 76 Q C -1.636 174.091 176.000 -0.454 0.000 0.987 76 Q CA -0.287 55.345 55.803 -0.286 0.000 0.852 76 Q CB 2.290 30.945 28.738 -0.138 0.000 1.287 76 Q HN 0.722 nan 8.270 nan 0.000 0.448 77 F N 0.972 120.952 119.950 0.051 0.000 2.443 77 F HA 0.238 4.765 4.527 -0.000 0.000 0.335 77 F C 1.059 176.856 175.800 -0.006 0.000 1.104 77 F CA -0.758 57.239 58.000 -0.005 0.000 1.013 77 F CB 1.287 40.273 39.000 -0.022 0.000 1.136 77 F HN 0.525 nan 8.300 nan 0.000 0.470 78 D N 1.605 122.103 120.400 0.163 0.000 2.289 78 D HA 0.191 4.831 4.640 -0.000 0.000 0.207 78 D C 0.398 176.724 176.300 0.044 0.000 0.966 78 D CA 0.731 54.775 54.000 0.074 0.000 0.868 78 D CB 0.494 41.322 40.800 0.047 0.000 0.943 78 D HN 0.450 nan 8.370 nan 0.000 0.514 79 A N 0.264 123.125 122.820 0.068 0.000 2.604 79 A HA 0.647 4.967 4.320 -0.000 0.000 0.295 79 A C -1.526 176.073 177.584 0.026 0.000 1.067 79 A CA -0.604 51.441 52.037 0.013 0.000 0.683 79 A CB 1.421 20.380 19.000 -0.068 0.000 1.281 79 A HN 0.016 nan 8.150 nan 0.000 0.407 80 I N 1.685 122.269 120.570 0.023 0.000 2.478 80 I HA 0.374 4.544 4.170 -0.000 0.000 0.287 80 I C -1.601 174.606 176.117 0.151 0.000 1.042 80 I CA -0.498 60.825 61.300 0.038 0.000 1.067 80 I CB 2.027 40.012 38.000 -0.025 0.000 1.233 80 I HN 0.668 nan 8.210 nan 0.000 0.431 81 Y N 6.869 127.192 120.300 0.039 0.000 2.332 81 Y HA 0.540 5.090 4.550 -0.000 0.000 0.326 81 Y C -0.381 175.592 175.900 0.121 0.000 0.978 81 Y CA -1.446 56.710 58.100 0.094 0.000 1.205 81 Y CB 1.318 39.845 38.460 0.112 0.000 1.131 81 Y HN 0.630 nan 8.280 nan 0.000 0.462 82 T N 2.162 116.818 114.554 0.169 0.000 2.895 82 T HA 0.904 5.254 4.350 -0.000 0.000 0.283 82 T C 0.160 174.649 174.700 -0.353 0.000 1.014 82 T CA 0.084 62.064 62.100 -0.201 0.000 1.037 82 T CB 1.865 70.707 68.868 -0.044 0.000 1.006 82 T HN 0.865 nan 8.240 nan 0.000 0.468 83 G N 0.781 109.123 108.800 -0.764 0.000 3.418 83 G HA2 0.343 4.303 3.960 -0.000 0.000 0.179 83 G HA3 0.343 4.303 3.960 -0.000 0.000 0.179 83 G C -1.173 173.668 174.900 -0.099 0.000 1.212 83 G CA -0.851 44.033 45.100 -0.360 0.000 0.935 83 G HN 0.785 nan 8.290 nan 0.000 0.716 84 Y N 2.035 122.304 120.300 -0.051 0.000 2.729 84 Y HA 0.446 4.996 4.550 -0.000 0.000 0.331 84 Y C 0.219 176.151 175.900 0.053 0.000 1.208 84 Y CA 0.151 58.304 58.100 0.089 0.000 1.521 84 Y CB -0.080 38.436 38.460 0.095 0.000 1.233 84 Y HN 0.173 nan 8.280 nan 0.000 0.539 85 L N 5.446 126.582 121.223 -0.146 0.000 2.334 85 L HA 0.436 4.776 4.340 -0.000 0.000 0.272 85 L C 1.305 178.132 176.870 -0.073 0.000 1.020 85 L CA -0.312 54.476 54.840 -0.087 0.000 0.812 85 L CB 1.649 43.627 42.059 -0.135 0.000 1.264 85 L HN 0.810 nan 8.230 nan 0.000 0.439 86 G N 0.163 109.013 108.800 0.084 0.000 2.683 86 G HA2 0.099 4.059 3.960 -0.000 0.000 0.213 86 G HA3 0.099 4.059 3.960 -0.000 0.000 0.213 86 G C 0.337 175.373 174.900 0.225 0.000 1.142 86 G CA 0.726 45.993 45.100 0.279 0.000 0.793 86 G HN 0.612 nan 8.290 nan 0.000 0.534 87 S N -1.935 113.777 115.700 0.020 0.000 2.565 87 S HA 0.449 4.919 4.470 -0.000 0.000 0.274 87 S C -2.830 171.702 174.600 -0.113 0.000 1.144 87 S CA -0.798 57.384 58.200 -0.031 0.000 0.849 87 S CB 1.627 64.844 63.200 0.028 0.000 1.103 87 S HN -0.149 nan 8.310 nan 0.000 0.455 88 P HA 0.039 nan 4.420 nan 0.000 0.222 88 P C 1.159 178.406 177.300 -0.087 0.000 1.147 88 P CA 0.731 63.748 63.100 -0.139 0.000 0.790 88 P CB 0.013 31.636 31.700 -0.129 0.000 0.780 89 R N -0.424 120.039 120.500 -0.062 0.000 2.237 89 R HA -0.077 4.263 4.340 -0.000 0.000 0.219 89 R C 2.045 178.318 176.300 -0.046 0.000 1.080 89 R CA 0.900 56.973 56.100 -0.046 0.000 0.995 89 R CB -0.442 29.840 30.300 -0.031 0.000 0.875 89 R HN 0.429 nan 8.270 nan 0.000 0.462 90 Q N 0.166 119.934 119.800 -0.053 0.000 2.297 90 Q HA -0.077 4.263 4.340 -0.000 0.000 0.204 90 Q C 1.716 177.692 176.000 -0.041 0.000 0.962 90 Q CA 0.694 56.468 55.803 -0.049 0.000 0.879 90 Q CB 0.034 28.738 28.738 -0.056 0.000 0.947 90 Q HN 0.213 nan 8.270 nan 0.000 0.462 91 I N 0.643 121.184 120.570 -0.047 0.000 2.163 91 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 91 I C 2.432 178.542 176.117 -0.012 0.000 1.085 91 I CA 1.486 62.770 61.300 -0.027 0.000 1.347 91 I CB -0.375 37.609 38.000 -0.025 0.000 1.044 91 I HN 0.140 nan 8.210 nan 0.000 0.408 92 Q N 0.667 120.450 119.800 -0.029 0.000 2.084 92 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 92 Q C 2.160 178.169 176.000 0.014 0.000 0.978 92 Q CA 1.775 57.565 55.803 -0.020 0.000 0.844 92 Q CB -0.330 28.385 28.738 -0.038 0.000 0.898 92 Q HN 0.547 nan 8.270 nan 0.000 0.426 93 I N -0.851 119.724 120.570 0.009 0.000 2.179 93 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 93 I C 2.004 178.170 176.117 0.081 0.000 1.088 93 I CA 0.999 62.315 61.300 0.026 0.000 1.357 93 I CB -0.302 37.685 38.000 -0.021 0.000 1.051 93 I HN 0.053 nan 8.210 nan 0.000 0.409 94 V N -0.009 119.946 119.914 0.068 0.000 2.453 94 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 94 V C 2.487 178.690 176.094 0.183 0.000 1.048 94 V CA 1.916 64.300 62.300 0.140 0.000 1.049 94 V CB -0.442 31.423 31.823 0.070 0.000 0.672 94 V HN 0.361 nan 8.190 nan 0.000 0.457 95 S N 0.194 115.958 115.700 0.107 0.000 2.368 95 S HA -0.211 4.258 4.470 -0.000 0.000 0.225 95 S C 1.724 176.389 174.600 0.107 0.000 1.030 95 S CA 1.621 59.876 58.200 0.091 0.000 0.999 95 S CB -0.391 62.843 63.200 0.056 0.000 0.844 95 S HN 0.601 nan 8.310 nan 0.000 0.459 96 D N 0.663 121.137 120.400 0.123 0.000 2.178 96 D HA -0.026 4.614 4.640 -0.000 0.000 0.202 96 D C 1.527 177.969 176.300 0.237 0.000 0.974 96 D CA 0.532 54.617 54.000 0.141 0.000 0.841 96 D CB -0.341 40.532 40.800 0.121 0.000 0.953 96 D HN 0.355 nan 8.370 nan 0.000 0.478 97 F N 1.510 121.541 119.950 0.135 0.000 2.075 97 F HA -0.132 4.395 4.527 -0.000 0.000 0.297 97 F C 2.080 178.040 175.800 0.267 0.000 1.113 97 F CA 1.078 59.209 58.000 0.218 0.000 1.218 97 F CB -0.523 38.520 39.000 0.072 0.000 0.984 97 F HN -0.139 nan 8.300 nan 0.000 0.472 98 I N 0.540 121.081 120.570 -0.050 0.000 2.163 98 I HA -0.338 3.832 4.170 -0.000 0.000 0.243 98 I C 2.644 178.742 176.117 -0.031 0.000 1.085 98 I CA 1.884 63.109 61.300 -0.125 0.000 1.347 98 I CB -0.619 37.374 38.000 -0.012 0.000 1.044 98 I HN 0.152 nan 8.210 nan 0.000 0.408 99 K N 0.720 121.140 120.400 0.033 0.000 2.057 99 K HA -0.226 4.094 4.320 -0.000 0.000 0.207 99 K C 1.488 178.105 176.600 0.029 0.000 1.049 99 K CA 1.977 58.284 56.287 0.034 0.000 0.931 99 K CB -0.035 32.493 32.500 0.047 0.000 0.714 99 K HN 0.232 nan 8.250 nan 0.000 0.440 100 D N -0.722 119.720 120.400 0.070 0.000 2.277 100 D HA -0.048 4.592 4.640 -0.000 0.000 0.208 100 D C 1.056 177.290 176.300 -0.110 0.000 0.962 100 D CA 0.852 54.862 54.000 0.015 0.000 0.865 100 D CB 0.126 40.984 40.800 0.097 0.000 0.939 100 D HN 0.216 nan 8.370 nan 0.000 0.510 101 F N 0.491 120.373 119.950 -0.113 0.000 2.706 101 F HA 0.166 4.693 4.527 -0.000 0.000 0.308 101 F C 0.867 176.611 175.800 -0.093 0.000 1.095 101 F CA -0.460 57.481 58.000 -0.099 0.000 1.244 101 F CB 0.331 39.208 39.000 -0.205 0.000 1.063 101 F HN -0.248 nan 8.300 nan 0.000 0.582 102 R N 1.612 122.136 120.500 0.040 0.000 2.537 102 R HA 0.263 4.603 4.340 -0.000 0.000 0.280 102 R C -0.604 175.704 176.300 0.013 0.000 1.058 102 R CA -0.015 56.096 56.100 0.018 0.000 1.057 102 R CB 0.399 30.696 30.300 -0.004 0.000 0.973 102 R HN 0.277 nan 8.270 nan 0.000 0.438 103 Q N 2.706 122.516 119.800 0.017 0.000 2.252 103 Q HA 0.272 4.612 4.340 -0.000 0.000 0.256 103 Q C -1.880 174.119 176.000 -0.003 0.000 1.020 103 Q CA -2.197 53.607 55.803 0.001 0.000 0.913 103 Q CB 1.287 30.025 28.738 0.001 0.000 1.286 103 Q HN 0.419 nan 8.270 nan 0.000 0.480 104 P HA -0.138 nan 4.420 nan 0.000 0.218 104 P C -0.140 177.155 177.300 -0.008 0.000 1.148 104 P CA 1.286 64.381 63.100 -0.008 0.000 0.822 104 P CB 0.258 31.951 31.700 -0.010 0.000 0.784 105 D N -1.588 118.807 120.400 -0.009 0.000 2.328 105 D HA 0.071 4.711 4.640 -0.000 0.000 0.221 105 D C 0.178 176.473 176.300 -0.009 0.000 1.072 105 D CA 0.304 54.298 54.000 -0.011 0.000 0.850 105 D CB -0.202 40.591 40.800 -0.012 0.000 0.922 105 D HN 0.092 nan 8.370 nan 0.000 0.516 106 S N 0.696 116.395 115.700 -0.002 0.000 2.568 106 S HA 0.127 4.597 4.470 -0.000 0.000 0.282 106 S C 0.115 174.708 174.600 -0.013 0.000 1.338 106 S CA -0.498 57.703 58.200 0.002 0.000 1.045 106 S CB 1.144 64.354 63.200 0.016 0.000 0.873 106 S HN 0.163 nan 8.310 nan 0.000 0.516 107 L N 4.171 125.379 121.223 -0.025 0.000 2.265 107 L HA 0.470 4.810 4.340 -0.000 0.000 0.289 107 L C -1.092 175.765 176.870 -0.023 0.000 1.033 107 L CA -0.248 54.568 54.840 -0.040 0.000 0.814 107 L CB 0.420 42.432 42.059 -0.079 0.000 1.203 107 L HN 0.458 nan 8.230 nan 0.000 0.423 108 I N 7.005 127.569 120.570 -0.010 0.000 2.307 108 I HA 0.317 4.487 4.170 -0.000 0.000 0.289 108 I C -0.325 175.804 176.117 0.021 0.000 1.021 108 I CA -0.471 60.836 61.300 0.013 0.000 1.224 108 I CB 1.153 39.162 38.000 0.015 0.000 1.376 108 I HN 0.234 nan 8.210 nan 0.000 0.470 109 V N 5.682 125.624 119.914 0.047 0.000 2.417 109 V HA 0.742 4.862 4.120 -0.000 0.000 0.291 109 V C 0.336 176.526 176.094 0.160 0.000 1.024 109 V CA -0.650 61.679 62.300 0.049 0.000 0.861 109 V CB 1.637 33.410 31.823 -0.083 0.000 0.985 109 V HN 0.841 nan 8.190 nan 0.000 0.436 110 A N 3.087 125.989 122.820 0.136 0.000 2.311 110 A HA 0.629 4.949 4.320 -0.000 0.000 0.306 110 A C -0.725 176.966 177.584 0.179 0.000 1.189 110 A CA -0.498 51.634 52.037 0.158 0.000 0.791 110 A CB 0.913 19.974 19.000 0.102 0.000 1.172 110 A HN 0.740 nan 8.150 nan 0.000 0.481 111 D N 4.304 124.855 120.400 0.251 0.000 2.316 111 D HA 0.323 4.963 4.640 -0.000 0.000 0.245 111 D C -2.250 174.159 176.300 0.182 0.000 1.171 111 D CA -1.699 52.452 54.000 0.252 0.000 0.856 111 D CB 1.400 42.428 40.800 0.380 0.000 1.090 111 D HN 0.240 nan 8.370 nan 0.000 0.476 112 P HA 0.075 nan 4.420 nan 0.000 0.238 112 P C -0.339 177.056 177.300 0.159 0.000 1.794 112 P CA -0.425 62.749 63.100 0.123 0.000 1.088 112 P CB 0.174 31.934 31.700 0.100 0.000 1.923 113 V N 4.575 124.605 119.914 0.194 0.000 2.446 113 V HA 0.034 4.154 4.120 -0.000 0.000 0.276 113 V C 1.594 177.915 176.094 0.379 0.000 1.030 113 V CA 0.775 63.261 62.300 0.309 0.000 1.033 113 V CB 0.307 32.333 31.823 0.338 0.000 0.993 113 V HN 0.418 nan 8.190 nan 0.000 0.477 114 L N 3.847 125.281 121.223 0.352 0.000 3.195 114 L HA 0.590 4.930 4.340 -0.000 0.000 0.290 114 L C 0.875 177.687 176.870 -0.097 0.000 1.092 114 L CA 0.591 55.606 54.840 0.292 0.000 1.094 114 L CB 0.833 42.938 42.059 0.076 0.000 1.743 114 L HN 0.797 nan 8.230 nan 0.000 0.579 115 G N -1.078 107.395 108.800 -0.546 0.000 2.321 115 G HA2 0.394 4.354 3.960 -0.000 0.000 0.296 115 G HA3 0.394 4.354 3.960 -0.000 0.000 0.296 115 G C -2.480 171.954 174.900 -0.777 0.000 1.287 115 G CA -0.191 44.181 45.100 -1.212 0.000 0.846 115 G HN -0.170 nan 8.290 nan 0.000 0.508 116 D N -1.515 118.577 120.400 -0.514 0.000 2.671 116 D HA 0.368 5.007 4.640 -0.000 0.000 0.273 116 D C -0.002 176.220 176.300 -0.131 0.000 1.264 116 D CA -0.207 53.693 54.000 -0.167 0.000 0.788 116 D CB 1.230 42.022 40.800 -0.013 0.000 1.324 116 D HN 0.618 nan 8.370 nan 0.000 0.424 117 N N 0.416 119.076 118.700 -0.068 0.000 2.721 117 N HA -0.157 4.583 4.740 -0.000 0.000 0.249 117 N C 0.772 176.129 175.510 -0.254 0.000 1.072 117 N CA 1.206 54.199 53.050 -0.096 0.000 0.710 117 N CB -1.129 37.334 38.487 -0.038 0.000 0.993 117 N HN 0.767 nan 8.380 nan 0.000 0.547 118 G N -1.186 107.343 108.800 -0.451 0.000 2.203 118 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.263 118 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.263 118 G C -0.046 174.656 174.900 -0.329 0.000 1.012 118 G CA 0.747 45.388 45.100 -0.766 0.000 0.749 118 G HN 0.524 nan 8.290 nan 0.000 0.512 119 R N -1.135 119.270 120.500 -0.159 0.000 2.771 119 R HA 0.567 4.907 4.340 -0.000 0.000 0.274 119 R C 0.200 176.460 176.300 -0.066 0.000 0.987 119 R CA -1.052 55.016 56.100 -0.054 0.000 0.908 119 R CB 1.356 31.612 30.300 -0.072 0.000 1.213 119 R HN 0.145 nan 8.270 nan 0.000 0.468 120 L N 2.093 123.292 121.223 -0.040 0.000 2.439 120 L HA 0.185 4.525 4.340 -0.000 0.000 0.269 120 L C 0.015 176.774 176.870 -0.185 0.000 1.179 120 L CA -0.194 54.553 54.840 -0.156 0.000 0.828 120 L CB 0.038 42.041 42.059 -0.092 0.000 1.106 120 L HN 0.373 nan 8.230 nan 0.000 0.467 121 Y N 0.714 120.890 120.300 -0.206 0.000 2.459 121 Y HA -0.049 4.501 4.550 -0.000 0.000 0.349 121 Y C 1.207 176.935 175.900 -0.287 0.000 1.266 121 Y CA -0.414 57.478 58.100 -0.346 0.000 1.483 121 Y CB -0.035 38.044 38.460 -0.636 0.000 1.362 121 Y HN 0.467 nan 8.280 nan 0.000 0.628 122 T N 4.276 118.837 114.554 0.011 0.000 2.866 122 T HA -0.051 4.299 4.350 -0.000 0.000 0.293 122 T C 0.587 175.337 174.700 0.085 0.000 1.005 122 T CA 0.573 62.717 62.100 0.074 0.000 1.162 122 T CB -0.252 68.725 68.868 0.181 0.000 0.968 122 T HN 0.707 nan 8.240 nan 0.000 0.530 123 N N -0.296 118.481 118.700 0.128 0.000 2.936 123 N HA -0.157 4.583 4.740 -0.000 0.000 0.236 123 N C -0.334 175.339 175.510 0.272 0.000 0.930 123 N CA 0.917 54.056 53.050 0.149 0.000 0.966 123 N CB -1.371 37.180 38.487 0.107 0.000 1.090 123 N HN 0.477 nan 8.380 nan 0.000 0.592 124 F N 2.033 121.975 119.950 -0.014 0.000 2.459 124 F HA 0.301 4.828 4.527 -0.000 0.000 0.346 124 F C 1.307 177.062 175.800 -0.074 0.000 1.128 124 F CA -0.756 57.207 58.000 -0.061 0.000 1.268 124 F CB 0.559 39.514 39.000 -0.075 0.000 1.161 124 F HN 0.110 nan 8.300 nan 0.000 0.583 130 K N 0.841 121.228 120.400 -0.021 0.000 2.059 130 K HA -0.171 4.149 4.320 -0.000 0.000 0.212 130 K C 1.049 177.698 176.600 0.082 0.000 1.050 130 K CA 2.126 58.428 56.287 0.025 0.000 0.927 130 K CB -0.544 31.975 32.500 0.031 0.000 0.714 130 K HN 0.648 nan 8.250 nan 0.000 0.447 134 H N 0.864 119.938 119.070 0.007 0.000 2.372 134 H HA 0.030 4.586 4.556 -0.000 0.000 0.301 134 H C 1.903 177.240 175.328 0.014 0.000 1.065 134 H CA 1.611 57.664 56.048 0.010 0.000 1.364 134 H CB 0.272 30.037 29.762 0.005 0.000 1.406 134 H HN -0.049 nan 8.280 nan 0.000 0.521 135 L N 1.265 122.570 121.223 0.137 0.000 2.046 135 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 135 L C 2.064 178.976 176.870 0.070 0.000 1.077 135 L CA 1.421 56.313 54.840 0.087 0.000 0.747 135 L CB -0.631 41.464 42.059 0.059 0.000 0.896 135 L HN 0.457 nan 8.230 nan 0.000 0.432 136 I N -2.728 117.877 120.570 0.058 0.000 2.530 136 I HA -0.204 3.966 4.170 -0.000 0.000 0.257 136 I C 2.186 178.331 176.117 0.047 0.000 1.179 136 I CA 1.666 62.997 61.300 0.052 0.000 1.440 136 I CB -1.405 36.622 38.000 0.045 0.000 1.087 136 I HN 0.418 nan 8.210 nan 0.000 0.440 137 T N -1.688 112.893 114.554 0.046 0.000 3.072 137 T HA 0.058 4.408 4.350 -0.000 0.000 0.266 137 T C 1.503 176.231 174.700 0.046 0.000 1.127 137 T CA 0.476 62.601 62.100 0.041 0.000 1.107 137 T CB -0.210 68.680 68.868 0.037 0.000 0.910 137 T HN 0.325 nan 8.240 nan 0.000 0.513 138 K N 1.180 121.612 120.400 0.052 0.000 2.374 138 K HA 0.515 4.835 4.320 -0.000 0.000 0.196 138 K C 0.809 177.433 176.600 0.039 0.000 1.023 138 K CA 0.111 56.426 56.287 0.046 0.000 1.103 138 K CB 0.250 32.782 32.500 0.052 0.000 0.848 138 K HN 0.546 nan 8.250 nan 0.000 0.528 139 A N 1.201 124.047 122.820 0.043 0.000 2.306 139 A HA 0.345 4.665 4.320 -0.000 0.000 0.330 139 A C 0.222 177.825 177.584 0.031 0.000 1.146 139 A CA -0.530 51.531 52.037 0.041 0.000 0.827 139 A CB 0.761 19.793 19.000 0.054 0.000 1.178 139 A HN -0.042 nan 8.150 nan 0.000 0.490 140 D N -0.187 120.225 120.400 0.020 0.000 2.240 140 D HA 0.120 4.760 4.640 -0.000 0.000 0.206 140 D C -0.061 176.245 176.300 0.010 0.000 0.963 140 D CA 1.330 55.335 54.000 0.009 0.000 0.863 140 D CB 0.434 41.230 40.800 -0.007 0.000 0.973 140 D HN 0.200 nan 8.370 nan 0.000 0.501 141 V N 2.344 122.267 119.914 0.014 0.000 2.577 141 V HA 0.387 4.507 4.120 -0.000 0.000 0.303 141 V C -0.138 175.984 176.094 0.048 0.000 1.042 141 V CA -0.939 61.373 62.300 0.019 0.000 0.872 141 V CB 2.319 34.131 31.823 -0.018 0.000 0.998 141 V HN 0.003 nan 8.190 nan 0.000 0.423 142 I N 1.690 122.304 120.570 0.072 0.000 2.689 142 I HA 0.855 5.025 4.170 -0.000 0.000 0.299 142 I C 0.176 176.366 176.117 0.122 0.000 1.059 142 I CA -0.451 60.906 61.300 0.095 0.000 1.055 142 I CB 2.750 40.800 38.000 0.085 0.000 1.243 142 I HN 0.623 nan 8.210 nan 0.000 0.425 143 T N 1.132 115.775 114.554 0.149 0.000 3.516 143 T HA 0.448 4.798 4.350 -0.000 0.000 0.245 143 T C -2.533 172.253 174.700 0.143 0.000 1.077 143 T CA -1.425 60.788 62.100 0.188 0.000 1.222 143 T CB -0.225 68.816 68.868 0.289 0.000 1.045 143 T HN 0.509 nan 8.240 nan 0.000 0.585 144 P HA 0.164 nan 4.420 nan 0.000 0.271 144 P C -0.138 177.190 177.300 0.046 0.000 1.218 144 P CA -0.177 62.970 63.100 0.079 0.000 0.780 144 P CB 0.754 32.478 31.700 0.041 0.000 0.901 145 N N 2.281 121.018 118.700 0.061 0.000 2.379 145 N HA 0.022 4.762 4.740 -0.000 0.000 0.260 145 N C 1.012 176.543 175.510 0.035 0.000 1.254 145 N CA -0.574 52.500 53.050 0.040 0.000 0.958 145 N CB -0.448 38.079 38.487 0.067 0.000 1.208 145 N HN 0.173 nan 8.380 nan 0.000 0.532 146 L N -0.434 120.820 121.223 0.051 0.000 2.079 146 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 146 L C 1.802 178.789 176.870 0.195 0.000 1.081 146 L CA 2.011 56.877 54.840 0.043 0.000 0.752 146 L CB -1.206 40.923 42.059 0.118 0.000 0.896 146 L HN 0.779 nan 8.230 nan 0.000 0.433 147 T N -0.717 114.018 114.554 0.300 0.000 2.708 147 T HA -0.208 4.142 4.350 -0.000 0.000 0.266 147 T C 1.693 176.545 174.700 0.253 0.000 1.037 147 T CA 1.825 64.113 62.100 0.313 0.000 1.146 147 T CB -0.246 68.683 68.868 0.102 0.000 0.865 147 T HN 0.451 nan 8.240 nan 0.000 0.435 148 E N 0.635 120.952 120.200 0.196 0.000 2.110 148 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 148 E C 2.117 178.779 176.600 0.104 0.000 0.988 148 E CA 0.665 57.189 56.400 0.207 0.000 0.804 148 E CB -0.300 29.485 29.700 0.143 0.000 0.745 148 E HN 0.268 nan 8.360 nan 0.000 0.458 149 L N 0.149 121.339 121.223 -0.055 0.000 2.013 149 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 149 L C 1.886 178.555 176.870 -0.335 0.000 1.073 149 L CA 1.773 56.449 54.840 -0.274 0.000 0.753 149 L CB -0.347 41.392 42.059 -0.534 0.000 0.890 149 L HN 0.013 nan 8.230 nan 0.000 0.432 150 F N -1.565 118.297 119.950 -0.147 0.000 2.186 150 F HA -0.142 4.385 4.527 -0.000 0.000 0.299 150 F C 2.210 177.919 175.800 -0.152 0.000 1.090 150 F CA 1.247 59.114 58.000 -0.221 0.000 1.307 150 F CB -1.008 37.844 39.000 -0.247 0.000 1.019 150 F HN 0.061 nan 8.300 nan 0.000 0.489 151 Y N 0.123 120.506 120.300 0.139 0.000 2.165 151 Y HA -0.206 4.344 4.550 -0.000 0.000 0.286 151 Y C 2.356 178.274 175.900 0.029 0.000 1.155 151 Y CA 1.218 59.361 58.100 0.072 0.000 1.164 151 Y CB -1.032 37.461 38.460 0.055 0.000 0.978 151 Y HN -0.001 nan 8.280 nan 0.000 0.513 152 L N -1.008 120.314 121.223 0.165 0.000 2.056 152 L HA -0.209 4.130 4.340 -0.000 0.000 0.207 152 L C 2.087 178.974 176.870 0.030 0.000 1.078 152 L CA 1.084 55.966 54.840 0.071 0.000 0.749 152 L CB -0.586 41.492 42.059 0.031 0.000 0.901 152 L HN 0.211 nan 8.230 nan 0.000 0.433 153 L N -0.674 120.546 121.223 -0.005 0.000 2.478 153 L HA -0.084 4.256 4.340 -0.000 0.000 0.223 153 L C 0.402 177.289 176.870 0.029 0.000 1.140 153 L CA 0.213 55.046 54.840 -0.011 0.000 0.842 153 L CB -0.332 41.682 42.059 -0.075 0.000 0.953 153 L HN 0.324 nan 8.230 nan 0.000 0.452 154 D N 1.224 121.658 120.400 0.057 0.000 2.716 154 D HA -0.186 4.454 4.640 -0.000 0.000 0.239 154 D C -0.039 176.289 176.300 0.047 0.000 1.125 154 D CA 0.707 54.744 54.000 0.062 0.000 0.681 154 D CB -0.576 40.251 40.800 0.046 0.000 1.070 154 D HN 0.482 nan 8.370 nan 0.000 0.432 155 E N -0.487 119.746 120.200 0.055 0.000 2.392 155 E HA 0.583 4.933 4.350 -0.000 0.000 0.269 155 E C -2.454 174.113 176.600 -0.056 0.000 0.924 155 E CA -2.076 54.341 56.400 0.027 0.000 0.784 155 E CB 1.521 31.273 29.700 0.086 0.000 1.292 155 E HN -0.001 nan 8.360 nan 0.000 0.447 156 P HA -0.027 nan 4.420 nan 0.000 0.271 156 P C -0.957 176.023 177.300 -0.534 0.000 1.216 156 P CA -0.102 62.858 63.100 -0.232 0.000 0.776 156 P CB 0.145 31.740 31.700 -0.175 0.000 0.881 157 Y N 2.943 122.863 120.300 -0.632 0.000 2.811 157 Y HA -0.002 4.548 4.550 -0.000 0.000 0.334 157 Y C 0.552 175.912 175.900 -0.899 0.000 1.247 157 Y CA 0.846 58.420 58.100 -0.876 0.000 1.526 157 Y CB 0.316 38.523 38.460 -0.422 0.000 1.284 157 Y HN 0.209 nan 8.280 nan 0.000 0.586 158 K N 5.119 124.415 120.400 -1.840 0.000 2.507 158 K HA 0.567 4.887 4.320 -0.000 0.000 0.252 158 K C -0.099 176.008 176.600 -0.822 0.000 0.943 158 K CA -0.064 55.642 56.287 -0.968 0.000 0.808 158 K CB 1.489 33.591 32.500 -0.662 0.000 1.142 158 K HN 0.773 nan 8.250 nan 0.000 0.426 159 A N 2.714 125.238 122.820 -0.493 0.000 1.970 159 A HA 0.006 4.326 4.320 -0.000 0.000 0.216 159 A C 0.757 178.287 177.584 -0.089 0.000 1.170 159 A CA 1.753 53.652 52.037 -0.231 0.000 0.645 159 A CB -0.279 18.713 19.000 -0.013 0.000 0.816 159 A HN 0.800 nan 8.150 nan 0.000 0.447 160 D N 0.084 120.436 120.400 -0.079 0.000 2.458 160 D HA 0.590 5.230 4.640 -0.000 0.000 0.258 160 D C -0.448 175.830 176.300 -0.037 0.000 1.134 160 D CA -0.095 53.885 54.000 -0.033 0.000 0.915 160 D CB 0.550 41.336 40.800 -0.024 0.000 1.028 160 D HN 0.215 nan 8.370 nan 0.000 0.508 161 S N 0.179 115.872 115.700 -0.011 0.000 2.608 161 S HA 0.724 5.194 4.470 -0.000 0.000 0.291 161 S C 0.940 175.504 174.600 -0.059 0.000 1.146 161 S CA -0.564 57.636 58.200 0.000 0.000 1.043 161 S CB 1.626 64.899 63.200 0.122 0.000 1.037 161 S HN 0.808 nan 8.310 nan 0.000 0.520 162 T N -0.258 114.243 114.554 -0.088 0.000 2.860 162 T HA 0.161 4.511 4.350 -0.000 0.000 0.299 162 T C 0.495 175.118 174.700 -0.128 0.000 1.045 162 T CA -0.431 61.612 62.100 -0.096 0.000 1.071 162 T CB 0.237 69.044 68.868 -0.101 0.000 0.985 162 T HN 0.398 nan 8.240 nan 0.000 0.537 163 D N 0.285 120.646 120.400 -0.065 0.000 2.158 163 D HA -0.100 4.540 4.640 -0.000 0.000 0.197 163 D C 1.887 178.104 176.300 -0.137 0.000 0.995 163 D CA 1.340 55.317 54.000 -0.038 0.000 0.846 163 D CB -0.206 40.656 40.800 0.104 0.000 0.941 163 D HN 0.800 nan 8.370 nan 0.000 0.456 164 E N 0.867 120.974 120.200 -0.155 0.000 2.106 164 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 164 E C 1.722 178.148 176.600 -0.291 0.000 0.984 164 E CA 1.044 57.319 56.400 -0.209 0.000 0.806 164 E CB -0.046 29.554 29.700 -0.167 0.000 0.750 164 E HN 0.345 nan 8.360 nan 0.000 0.458 165 E N -0.146 119.863 120.200 -0.318 0.000 2.077 165 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 165 E C 2.194 178.333 176.600 -0.768 0.000 0.989 165 E CA 1.115 57.195 56.400 -0.533 0.000 0.800 165 E CB -0.153 29.304 29.700 -0.406 0.000 0.746 165 E HN 0.270 nan 8.360 nan 0.000 0.452 166 L N 0.960 121.909 121.223 -0.456 0.000 2.046 166 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 166 L C 2.349 179.086 176.870 -0.221 0.000 1.077 166 L CA 1.348 55.988 54.840 -0.334 0.000 0.747 166 L CB -0.304 41.402 42.059 -0.589 0.000 0.896 166 L HN 0.025 nan 8.230 nan 0.000 0.432 167 K N -0.029 120.232 120.400 -0.232 0.000 2.103 167 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 167 K C 2.002 178.504 176.600 -0.163 0.000 1.048 167 K CA 1.520 57.682 56.287 -0.208 0.000 0.930 167 K CB -0.122 32.024 32.500 -0.590 0.000 0.716 167 K HN 0.358 nan 8.250 nan 0.000 0.444 168 E N -0.264 119.761 120.200 -0.291 0.000 2.077 168 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 168 E C 1.838 178.346 176.600 -0.153 0.000 0.989 168 E CA 1.265 57.509 56.400 -0.260 0.000 0.800 168 E CB -0.095 29.392 29.700 -0.355 0.000 0.746 168 E HN 0.299 nan 8.360 nan 0.000 0.452 169 Y N 0.653 120.892 120.300 -0.102 0.000 2.181 169 Y HA -0.157 4.393 4.550 -0.000 0.000 0.288 169 Y C 2.154 178.002 175.900 -0.086 0.000 1.146 169 Y CA 0.714 58.746 58.100 -0.113 0.000 1.164 169 Y CB -0.734 37.613 38.460 -0.188 0.000 0.982 169 Y HN 0.016 nan 8.280 nan 0.000 0.515 170 L N -0.573 120.713 121.223 0.105 0.000 2.012 170 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 170 L C 2.644 179.491 176.870 -0.040 0.000 1.073 170 L CA 1.668 56.555 54.840 0.078 0.000 0.748 170 L CB -0.455 41.703 42.059 0.165 0.000 0.891 170 L HN 0.058 nan 8.230 nan 0.000 0.431 171 R N 0.576 120.990 120.500 -0.143 0.000 2.092 171 R HA -0.097 4.243 4.340 -0.000 0.000 0.231 171 R C 2.110 178.360 176.300 -0.084 0.000 1.119 171 R CA 1.491 57.434 56.100 -0.261 0.000 0.970 171 R CB -0.709 29.452 30.300 -0.233 0.000 0.864 171 R HN 0.254 nan 8.270 nan 0.000 0.440 172 L N -0.166 121.042 121.223 -0.025 0.000 2.046 172 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 172 L C 2.322 179.204 176.870 0.021 0.000 1.077 172 L CA 1.322 56.169 54.840 0.012 0.000 0.747 172 L CB -0.429 41.661 42.059 0.052 0.000 0.896 172 L HN 0.215 nan 8.230 nan 0.000 0.432 173 L N -1.283 119.958 121.223 0.030 0.000 2.056 173 L HA -0.212 4.128 4.340 -0.000 0.000 0.207 173 L C 2.839 179.739 176.870 0.050 0.000 1.078 173 L CA 1.266 56.127 54.840 0.034 0.000 0.749 173 L CB -0.486 41.595 42.059 0.037 0.000 0.901 173 L HN 0.236 nan 8.230 nan 0.000 0.433 174 S N -0.201 115.541 115.700 0.070 0.000 2.383 174 S HA -0.221 4.249 4.470 -0.000 0.000 0.229 174 S C 1.552 176.199 174.600 0.079 0.000 1.030 174 S CA 1.676 59.944 58.200 0.113 0.000 1.002 174 S CB -0.268 63.073 63.200 0.236 0.000 0.829 174 S HN 0.403 nan 8.310 nan 0.000 0.467 175 D N 0.866 121.296 120.400 0.050 0.000 2.309 175 D HA -0.032 4.607 4.640 -0.000 0.000 0.212 175 D C 1.721 178.040 176.300 0.031 0.000 0.968 175 D CA 0.841 54.864 54.000 0.038 0.000 0.882 175 D CB -0.169 40.643 40.800 0.021 0.000 0.918 175 D HN 0.510 nan 8.370 nan 0.000 0.503 176 K N -0.881 119.537 120.400 0.030 0.000 2.418 176 K HA 0.162 4.482 4.320 -0.000 0.000 0.195 176 K C 1.421 178.037 176.600 0.028 0.000 1.035 176 K CA 0.632 56.932 56.287 0.022 0.000 1.003 176 K CB 0.777 33.285 32.500 0.012 0.000 0.793 176 K HN 0.196 nan 8.250 nan 0.000 0.494 177 G N 0.399 109.222 108.800 0.038 0.000 4.373 177 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.195 177 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.195 177 G C -2.570 172.356 174.900 0.043 0.000 1.377 177 G CA -0.756 44.367 45.100 0.038 0.000 0.858 177 G HN 0.016 nan 8.290 nan 0.000 0.307 178 P HA 0.250 nan 4.420 nan 0.000 0.271 178 P C 0.557 177.891 177.300 0.056 0.000 1.226 178 P CA 0.133 63.262 63.100 0.049 0.000 0.765 178 P CB 1.341 33.076 31.700 0.058 0.000 0.835 179 Q N 2.533 122.350 119.800 0.027 0.000 2.112 179 Q HA -0.092 4.248 4.340 -0.000 0.000 0.206 179 Q C -0.157 175.830 176.000 -0.022 0.000 0.987 179 Q CA 1.356 57.157 55.803 -0.004 0.000 0.858 179 Q CB 0.162 28.882 28.738 -0.029 0.000 0.905 179 Q HN 0.258 nan 8.270 nan 0.000 0.420 180 V N 1.141 121.058 119.914 0.005 0.000 2.448 180 V HA 0.366 4.486 4.120 -0.000 0.000 0.295 180 V C -0.703 175.438 176.094 0.078 0.000 1.025 180 V CA -0.654 61.656 62.300 0.017 0.000 0.859 180 V CB 1.842 33.660 31.823 -0.007 0.000 0.988 180 V HN -0.050 nan 8.190 nan 0.000 0.431 181 V N 6.399 126.393 119.914 0.134 0.000 2.588 181 V HA 0.590 4.710 4.120 -0.000 0.000 0.304 181 V C -0.485 175.716 176.094 0.179 0.000 1.042 181 V CA -0.442 61.949 62.300 0.151 0.000 0.877 181 V CB 2.024 33.946 31.823 0.164 0.000 0.996 181 V HN 0.716 nan 8.190 nan 0.000 0.425 182 I N 5.519 126.191 120.570 0.170 0.000 2.478 182 I HA 0.505 4.675 4.170 -0.000 0.000 0.287 182 I C -0.831 175.373 176.117 0.145 0.000 1.042 182 I CA -0.333 61.088 61.300 0.201 0.000 1.067 182 I CB 2.069 40.233 38.000 0.274 0.000 1.233 182 I HN 0.431 nan 8.210 nan 0.000 0.431 183 I N 5.700 126.351 120.570 0.134 0.000 2.330 183 I HA 0.292 4.462 4.170 -0.000 0.000 0.289 183 I C 0.623 176.761 176.117 0.035 0.000 1.001 183 I CA -0.334 61.005 61.300 0.063 0.000 1.193 183 I CB 1.686 39.709 38.000 0.039 0.000 1.345 183 I HN 0.589 nan 8.210 nan 0.000 0.461 184 T N 0.713 115.226 114.554 -0.068 0.000 2.912 184 T HA 0.394 4.744 4.350 -0.000 0.000 0.280 184 T C 0.596 175.266 174.700 -0.050 0.000 0.989 184 T CA -0.522 61.482 62.100 -0.160 0.000 0.995 184 T CB 1.506 70.142 68.868 -0.387 0.000 1.077 184 T HN 0.622 nan 8.240 nan 0.000 0.531 185 S N -1.263 114.406 115.700 -0.051 0.000 3.672 185 S HA -0.112 4.358 4.470 -0.000 0.000 0.319 185 S C 0.127 174.750 174.600 0.037 0.000 1.151 185 S CA 0.355 58.555 58.200 -0.000 0.000 0.911 185 S CB -2.412 60.810 63.200 0.037 0.000 0.939 185 S HN 0.927 nan 8.310 nan 0.000 0.524 186 V N 2.369 122.316 119.914 0.055 0.000 2.432 186 V HA 0.278 4.398 4.120 -0.000 0.000 0.271 186 V C -1.647 174.493 176.094 0.077 0.000 1.046 186 V CA -1.695 60.658 62.300 0.089 0.000 0.945 186 V CB 0.533 32.454 31.823 0.165 0.000 0.992 186 V HN 0.079 nan 8.190 nan 0.000 0.471 187 P HA 0.081 nan 4.420 nan 0.000 0.268 187 P C -0.658 176.682 177.300 0.067 0.000 1.208 187 P CA 0.058 63.189 63.100 0.051 0.000 0.777 187 P CB 0.475 32.213 31.700 0.063 0.000 0.875 188 V N 2.713 122.647 119.914 0.032 0.000 2.357 188 V HA 0.158 4.278 4.120 -0.000 0.000 0.284 188 V C 0.202 176.330 176.094 0.056 0.000 1.018 188 V CA -0.617 61.710 62.300 0.045 0.000 0.841 188 V CB 0.455 32.261 31.823 -0.028 0.000 0.991 188 V HN 0.587 nan 8.190 nan 0.000 0.437 189 H N 5.348 124.434 119.070 0.026 0.000 3.034 189 H HA 0.040 4.596 4.556 -0.000 0.000 0.324 189 H C 0.958 176.301 175.328 0.025 0.000 1.015 189 H CA 1.431 57.494 56.048 0.025 0.000 1.429 189 H CB 0.154 29.933 29.762 0.027 0.000 1.429 189 H HN 0.835 nan 8.280 nan 0.000 0.585 190 D N 2.691 122.752 120.400 -0.566 0.000 3.006 190 D HA -0.226 4.414 4.640 -0.000 0.000 0.208 190 D C -0.587 175.637 176.300 -0.127 0.000 1.116 190 D CA 1.582 55.333 54.000 -0.416 0.000 0.998 190 D CB -0.681 39.811 40.800 -0.514 0.000 1.124 190 D HN 0.809 nan 8.370 nan 0.000 0.413 191 E N -0.065 120.085 120.200 -0.083 0.000 2.683 191 E HA 0.154 4.504 4.350 -0.000 0.000 0.224 191 E C -1.793 174.739 176.600 -0.113 0.000 1.046 191 E CA -1.351 55.011 56.400 -0.062 0.000 0.811 191 E CB 1.326 30.926 29.700 -0.167 0.000 1.296 191 E HN 0.069 nan 8.360 nan 0.000 0.421 192 P HA -0.166 nan 4.420 nan 0.000 0.230 192 P C 0.715 178.060 177.300 0.076 0.000 1.158 192 P CA 0.999 64.135 63.100 0.061 0.000 0.769 192 P CB 0.112 31.869 31.700 0.094 0.000 0.807 193 H N -1.498 117.575 119.070 0.005 0.000 2.539 193 H HA 0.326 4.882 4.556 -0.000 0.000 0.267 193 H C 0.316 175.647 175.328 0.006 0.000 0.982 193 H CA -0.021 56.037 56.048 0.016 0.000 1.146 193 H CB -0.074 29.705 29.762 0.029 0.000 1.382 193 H HN 0.082 nan 8.280 nan 0.000 0.577 194 K N 0.470 120.638 120.400 -0.386 0.000 2.295 194 K HA 0.465 4.785 4.320 -0.000 0.000 0.239 194 K C -0.558 175.907 176.600 -0.224 0.000 0.991 194 K CA -0.727 55.362 56.287 -0.331 0.000 0.845 194 K CB 2.632 34.876 32.500 -0.427 0.000 1.197 194 K HN 0.013 nan 8.250 nan 0.000 0.441 195 T N -0.170 114.226 114.554 -0.264 0.000 2.901 195 T HA 0.508 4.858 4.350 -0.000 0.000 0.293 195 T C -1.342 173.244 174.700 -0.189 0.000 1.084 195 T CA -0.575 61.391 62.100 -0.224 0.000 1.008 195 T CB 1.299 69.973 68.868 -0.324 0.000 1.170 195 T HN 0.689 nan 8.240 nan 0.000 0.509 196 S N 0.987 116.636 115.700 -0.085 0.000 2.599 196 S HA 0.851 5.321 4.470 -0.000 0.000 0.287 196 S C -1.283 173.312 174.600 -0.007 0.000 1.105 196 S CA -0.718 57.445 58.200 -0.062 0.000 0.899 196 S CB 1.591 64.781 63.200 -0.016 0.000 1.100 196 S HN 0.590 nan 8.310 nan 0.000 0.482 197 V N 1.960 121.840 119.914 -0.057 0.000 2.604 197 V HA 0.558 4.678 4.120 -0.000 0.000 0.305 197 V C -1.610 174.471 176.094 -0.023 0.000 1.043 197 V CA -0.552 61.760 62.300 0.019 0.000 0.888 197 V CB 1.246 33.085 31.823 0.026 0.000 0.995 197 V HN 0.912 nan 8.190 nan 0.000 0.429 198 Y N 1.968 122.298 120.300 0.049 0.000 2.468 198 Y HA 0.859 5.409 4.550 -0.000 0.000 0.342 198 Y C 0.307 176.302 175.900 0.159 0.000 1.021 198 Y CA -0.609 57.548 58.100 0.095 0.000 1.079 198 Y CB 2.303 40.810 38.460 0.079 0.000 1.226 198 Y HN 0.787 nan 8.280 nan 0.000 0.460 199 A N 1.839 124.880 122.820 0.367 0.000 2.572 199 A HA 0.725 5.045 4.320 -0.000 0.000 0.295 199 A C -2.537 175.280 177.584 0.389 0.000 1.072 199 A CA -0.695 51.553 52.037 0.351 0.000 0.691 199 A CB 1.543 20.732 19.000 0.315 0.000 1.291 199 A HN 0.640 nan 8.150 nan 0.000 0.404 200 Y N 1.625 121.994 120.300 0.116 0.000 2.457 200 Y HA 0.665 5.215 4.550 -0.000 0.000 0.343 200 Y C -1.033 174.839 175.900 -0.045 0.000 0.994 200 Y CA -1.230 56.805 58.100 -0.108 0.000 1.031 200 Y CB 1.956 40.269 38.460 -0.245 0.000 1.246 200 Y HN 0.650 nan 8.280 nan 0.000 0.449 201 N N 4.975 123.187 118.700 -0.814 0.000 2.483 201 N HA 0.262 5.002 4.740 -0.000 0.000 0.267 201 N C 0.588 175.423 175.510 -1.125 0.000 0.998 201 N CA -0.382 52.259 53.050 -0.682 0.000 0.918 201 N CB 1.282 39.637 38.487 -0.220 0.000 1.215 201 N HN 0.968 nan 8.380 nan 0.000 0.500 202 R N 1.902 121.873 120.500 -0.881 0.000 2.120 202 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 202 R C 0.027 176.186 176.300 -0.235 0.000 1.123 202 R CA 1.180 57.015 56.100 -0.441 0.000 0.975 202 R CB 0.184 30.453 30.300 -0.053 0.000 0.866 202 R HN 0.453 nan 8.270 nan 0.000 0.446 203 Q N -0.173 119.508 119.800 -0.197 0.000 2.381 203 Q HA 0.160 4.500 4.340 -0.000 0.000 0.243 203 Q C 0.156 176.092 176.000 -0.107 0.000 1.154 203 Q CA 0.927 56.664 55.803 -0.110 0.000 0.899 203 Q CB 0.527 29.221 28.738 -0.074 0.000 1.396 203 Q HN 0.446 nan 8.270 nan 0.000 0.485 204 G N 4.153 112.905 108.800 -0.080 0.000 2.195 204 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.224 204 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.224 204 G C 0.424 175.281 174.900 -0.073 0.000 0.990 204 G CA -0.008 45.061 45.100 -0.052 0.000 0.639 204 G HN 0.892 nan 8.290 nan 0.000 0.514 205 N N -0.345 118.264 118.700 -0.152 0.000 2.740 205 N HA -0.186 4.554 4.740 -0.000 0.000 0.248 205 N C 0.248 175.699 175.510 -0.099 0.000 1.062 205 N CA 1.762 54.755 53.050 -0.096 0.000 0.704 205 N CB -0.788 37.746 38.487 0.078 0.000 0.968 205 N HN 0.928 nan 8.380 nan 0.000 0.547 206 R N 0.351 120.685 120.500 -0.276 0.000 2.604 206 R HA 0.465 4.805 4.340 -0.000 0.000 0.287 206 R C -0.801 175.265 176.300 -0.391 0.000 0.970 206 R CA -0.542 55.399 56.100 -0.265 0.000 0.946 206 R CB 0.987 31.145 30.300 -0.236 0.000 1.127 206 R HN 0.152 nan 8.270 nan 0.000 0.473 207 Y N 0.496 120.559 120.300 -0.395 0.000 2.409 207 Y HA 0.384 4.933 4.550 -0.000 0.000 0.343 207 Y C -0.626 174.911 175.900 -0.606 0.000 0.973 207 Y CA -0.555 57.404 58.100 -0.235 0.000 1.064 207 Y CB 1.555 39.993 38.460 -0.037 0.000 1.207 207 Y HN 0.484 nan 8.280 nan 0.000 0.452 208 W N 1.992 123.382 121.300 0.150 0.000 2.864 208 W HA 0.711 5.371 4.660 -0.000 0.000 0.343 208 W C -0.782 175.617 176.519 -0.199 0.000 1.109 208 W CA -1.046 56.275 57.345 -0.041 0.000 1.192 208 W CB 1.911 31.346 29.460 -0.040 0.000 1.426 208 W HN 0.200 nan 8.180 nan 0.000 0.529 209 K N 1.229 121.478 120.400 -0.253 0.000 2.464 209 K HA 0.768 5.088 4.320 -0.000 0.000 0.253 209 K C -2.167 174.102 176.600 -0.553 0.000 0.933 209 K CA -0.794 55.123 56.287 -0.617 0.000 0.801 209 K CB 2.788 34.716 32.500 -0.953 0.000 1.271 209 K HN 0.427 nan 8.250 nan 0.000 0.430 210 V N 2.442 122.153 119.914 -0.339 0.000 2.841 210 V HA 0.565 4.685 4.120 -0.000 0.000 0.310 210 V C -1.509 174.517 176.094 -0.114 0.000 1.090 210 V CA -0.212 62.000 62.300 -0.147 0.000 0.930 210 V CB 2.403 34.212 31.823 -0.023 0.000 1.014 210 V HN 0.915 nan 8.190 nan 0.000 0.425 211 T N 5.243 119.783 114.554 -0.022 0.000 2.807 211 T HA 0.562 4.912 4.350 -0.000 0.000 0.279 211 T C -1.003 173.677 174.700 -0.034 0.000 0.993 211 T CA -0.266 61.811 62.100 -0.037 0.000 0.970 211 T CB 1.090 69.969 68.868 0.017 0.000 0.950 211 T HN 0.828 nan 8.240 nan 0.000 0.441 212 C N 5.262 124.487 119.300 -0.126 0.000 2.797 212 C HA 0.669 5.129 4.460 -0.000 0.000 0.306 212 C C -2.290 172.591 174.990 -0.183 0.000 1.207 212 C CA -2.006 56.947 59.018 -0.108 0.000 1.507 212 C CB 2.007 29.692 27.740 -0.093 0.000 2.028 212 C HN 0.620 nan 8.230 nan 0.000 0.475 213 P HA 0.236 nan 4.420 nan 0.000 0.214 213 P C -1.452 175.978 177.300 0.218 0.000 1.826 213 P CA 0.355 63.503 63.100 0.079 0.000 0.977 213 P CB -0.560 31.241 31.700 0.168 0.000 1.930 214 Y N -1.068 119.274 120.300 0.071 0.000 2.670 214 Y HA 0.628 5.178 4.550 -0.000 0.000 0.334 214 Y C -1.694 174.238 175.900 0.054 0.000 1.185 214 Y CA -1.792 56.368 58.100 0.100 0.000 1.053 214 Y CB 0.904 39.412 38.460 0.080 0.000 1.298 214 Y HN -0.216 nan 8.280 nan 0.000 0.459 215 L N 3.207 124.613 121.223 0.305 0.000 2.366 215 L HA 0.400 4.740 4.340 -0.000 0.000 0.266 215 L C -1.873 175.148 176.870 0.251 0.000 1.010 215 L CA -1.825 53.046 54.840 0.053 0.000 0.879 215 L CB 1.966 43.814 42.059 -0.352 0.000 1.228 215 L HN 0.530 nan 8.230 nan 0.000 0.439 216 P HA -0.165 nan 4.420 nan 0.000 0.220 216 P C 1.323 178.803 177.300 0.299 0.000 1.148 216 P CA 0.960 64.310 63.100 0.417 0.000 0.803 216 P CB 0.462 32.380 31.700 0.363 0.000 0.782 217 A N -0.106 122.825 122.820 0.185 0.000 2.019 217 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 217 A C 2.011 179.726 177.584 0.219 0.000 1.164 217 A CA 1.167 53.308 52.037 0.174 0.000 0.644 217 A CB -1.887 17.197 19.000 0.139 0.000 0.805 217 A HN 0.331 nan 8.150 nan 0.000 0.449 218 H N -3.176 115.901 119.070 0.012 0.000 2.521 218 H HA -0.048 4.508 4.556 -0.000 0.000 0.286 218 H C -0.445 174.587 175.328 -0.494 0.000 1.034 218 H CA 0.542 56.435 56.048 -0.257 0.000 1.278 218 H CB 0.021 29.558 29.762 -0.374 0.000 1.386 218 H HN 0.610 nan 8.280 nan 0.000 0.567 219 Y N 0.368 120.782 120.300 0.190 0.000 2.686 219 Y HA 0.278 4.828 4.550 -0.000 0.000 0.331 219 Y C -2.411 173.516 175.900 0.044 0.000 0.996 219 Y CA -3.314 54.856 58.100 0.117 0.000 1.293 219 Y CB 0.857 39.381 38.460 0.107 0.000 1.092 219 Y HN -0.055 nan 8.280 nan 0.000 0.524 220 P HA 0.053 nan 4.420 nan 0.000 0.265 220 P C 0.977 178.250 177.300 -0.045 0.000 1.187 220 P CA 1.571 64.584 63.100 -0.144 0.000 0.766 220 P CB 0.738 32.054 31.700 -0.639 0.000 0.820 221 G N 1.455 110.239 108.800 -0.027 0.000 2.175 221 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.244 221 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.244 221 G C 1.261 176.236 174.900 0.125 0.000 0.982 221 G CA 0.520 45.649 45.100 0.048 0.000 0.641 221 G HN 0.577 nan 8.290 nan 0.000 0.527 222 T N 0.301 114.945 114.554 0.149 0.000 2.720 222 T HA 0.005 4.355 4.350 -0.000 0.000 0.268 222 T C 2.605 177.444 174.700 0.232 0.000 1.037 222 T CA 2.666 64.873 62.100 0.179 0.000 1.144 222 T CB -0.718 68.268 68.868 0.196 0.000 0.864 222 T HN 1.164 nan 8.240 nan 0.000 0.444 223 G N 0.818 109.751 108.800 0.222 0.000 2.442 223 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.219 223 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.219 223 G C 1.415 176.517 174.900 0.337 0.000 1.141 223 G CA 1.120 46.381 45.100 0.268 0.000 0.763 223 G HN 0.506 nan 8.290 nan 0.000 0.554 224 D N 0.283 120.851 120.400 0.280 0.000 2.117 224 D HA -0.070 4.570 4.640 -0.000 0.000 0.198 224 D C 2.660 179.114 176.300 0.258 0.000 0.982 224 D CA 1.418 55.588 54.000 0.284 0.000 0.828 224 D CB -0.528 40.382 40.800 0.183 0.000 0.967 224 D HN 0.210 nan 8.370 nan 0.000 0.464 225 T N 0.904 115.597 114.554 0.231 0.000 2.708 225 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 225 T C 1.709 176.543 174.700 0.224 0.000 1.037 225 T CA 0.640 62.876 62.100 0.226 0.000 1.146 225 T CB -0.501 68.511 68.868 0.242 0.000 0.865 225 T HN 0.100 nan 8.240 nan 0.000 0.435 226 F N 2.117 122.149 119.950 0.136 0.000 2.043 226 F HA -0.224 4.303 4.527 -0.000 0.000 0.297 226 F C 2.511 178.342 175.800 0.052 0.000 1.121 226 F CA 1.830 59.896 58.000 0.110 0.000 1.199 226 F CB -0.796 38.284 39.000 0.133 0.000 0.968 226 F HN 0.067 nan 8.300 nan 0.000 0.478 227 T N -0.523 114.151 114.554 0.201 0.000 2.821 227 T HA -0.139 4.210 4.350 -0.000 0.000 0.267 227 T C 2.159 176.701 174.700 -0.263 0.000 1.046 227 T CA 1.386 63.476 62.100 -0.016 0.000 1.139 227 T CB -0.433 68.539 68.868 0.173 0.000 0.871 227 T HN 0.247 nan 8.240 nan 0.000 0.454 228 S N 1.094 116.762 115.700 -0.054 0.000 2.359 228 S HA -0.100 4.370 4.470 -0.000 0.000 0.224 228 S C 2.317 176.806 174.600 -0.184 0.000 1.035 228 S CA 0.984 59.144 58.200 -0.067 0.000 1.018 228 S CB -0.518 62.738 63.200 0.094 0.000 0.876 228 S HN 0.294 nan 8.310 nan 0.000 0.448 229 V N 2.250 122.037 119.914 -0.212 0.000 2.358 229 V HA -0.116 4.004 4.120 -0.000 0.000 0.246 229 V C 2.200 178.110 176.094 -0.306 0.000 1.047 229 V CA 1.070 63.206 62.300 -0.273 0.000 1.035 229 V CB -0.630 31.017 31.823 -0.294 0.000 0.658 229 V HN 0.403 nan 8.190 nan 0.000 0.452 230 I N 0.503 120.826 120.570 -0.412 0.000 2.163 230 I HA -0.246 3.924 4.170 -0.000 0.000 0.243 230 I C 2.534 178.469 176.117 -0.302 0.000 1.085 230 I CA 2.113 63.175 61.300 -0.396 0.000 1.347 230 I CB -1.597 36.125 38.000 -0.464 0.000 1.044 230 I HN 0.342 nan 8.210 nan 0.000 0.408 231 T N 0.634 114.983 114.554 -0.342 0.000 2.708 231 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 231 T C 1.938 176.453 174.700 -0.309 0.000 1.037 231 T CA 1.522 63.413 62.100 -0.349 0.000 1.146 231 T CB -0.780 67.797 68.868 -0.485 0.000 0.865 231 T HN 0.525 nan 8.240 nan 0.000 0.435 232 G N 1.046 109.702 108.800 -0.239 0.000 2.440 232 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 232 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 232 G C 1.904 176.784 174.900 -0.033 0.000 1.154 232 G CA 1.209 46.250 45.100 -0.098 0.000 0.767 232 G HN 0.499 nan 8.290 nan 0.000 0.552 233 S N 0.243 115.879 115.700 -0.107 0.000 2.355 233 S HA 0.100 4.570 4.470 -0.000 0.000 0.222 233 S C 1.407 175.952 174.600 -0.091 0.000 1.031 233 S CA 0.067 58.211 58.200 -0.094 0.000 0.993 233 S CB -0.234 62.879 63.200 -0.145 0.000 0.859 233 S HN 0.262 nan 8.310 nan 0.000 0.453 237 G N 1.223 110.026 108.800 0.006 0.000 2.157 237 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.239 237 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.239 237 G C -0.274 174.604 174.900 -0.036 0.000 0.982 237 G CA 0.138 45.229 45.100 -0.015 0.000 0.650 237 G HN 0.213 nan 8.290 nan 0.000 0.527 238 D N 1.185 121.555 120.400 -0.050 0.000 2.382 238 D HA 0.464 5.104 4.640 -0.000 0.000 0.240 238 D C 1.361 177.604 176.300 -0.095 0.000 1.146 238 D CA 0.772 54.728 54.000 -0.073 0.000 0.897 238 D CB 1.117 41.863 40.800 -0.090 0.000 1.197 238 D HN 0.588 nan 8.370 nan 0.000 0.432 239 S N 0.720 116.352 115.700 -0.114 0.000 2.600 239 S HA 0.039 4.509 4.470 -0.000 0.000 0.265 239 S C 1.196 175.672 174.600 -0.207 0.000 1.325 239 S CA -0.780 57.333 58.200 -0.144 0.000 1.002 239 S CB 0.794 63.899 63.200 -0.158 0.000 0.921 239 S HN 0.393 nan 8.310 nan 0.000 0.554 240 L N 1.624 122.704 121.223 -0.238 0.000 1.990 240 L HA 0.133 4.473 4.340 -0.000 0.000 0.213 240 L C -1.589 175.008 176.870 -0.456 0.000 1.072 240 L CA 1.740 56.405 54.840 -0.292 0.000 0.755 240 L CB -1.677 40.241 42.059 -0.235 0.000 0.889 240 L HN 0.591 nan 8.230 nan 0.000 0.432 244 L N 0.757 121.880 121.223 -0.166 0.000 2.017 244 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 244 L C 2.031 178.897 176.870 -0.008 0.000 1.073 244 L CA 1.913 56.720 54.840 -0.054 0.000 0.745 244 L CB -0.527 41.517 42.059 -0.024 0.000 0.894 244 L HN 0.415 nan 8.230 nan 0.000 0.432 245 D N -0.051 120.321 120.400 -0.048 0.000 2.117 245 D HA -0.143 4.497 4.640 -0.000 0.000 0.198 245 D C 2.340 178.646 176.300 0.010 0.000 0.982 245 D CA 1.106 55.105 54.000 -0.002 0.000 0.828 245 D CB -0.052 40.735 40.800 -0.022 0.000 0.967 245 D HN 0.313 nan 8.370 nan 0.000 0.464 246 R N 0.868 121.345 120.500 -0.039 0.000 2.081 246 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 246 R C 2.366 178.667 176.300 0.001 0.000 1.131 246 R CA 1.248 57.329 56.100 -0.032 0.000 0.960 246 R CB -0.245 30.001 30.300 -0.091 0.000 0.856 246 R HN 0.076 nan 8.270 nan 0.000 0.436 247 A N 0.883 123.667 122.820 -0.060 0.000 1.873 247 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 247 A C 2.330 180.029 177.584 0.193 0.000 1.186 247 A CA 1.990 53.998 52.037 -0.048 0.000 0.616 247 A CB -0.930 17.791 19.000 -0.464 0.000 0.823 247 A HN 0.498 nan 8.150 nan 0.000 0.442 248 T N -2.030 112.675 114.554 0.252 0.000 2.777 248 T HA -0.171 4.179 4.350 -0.000 0.000 0.266 248 T C 1.903 176.750 174.700 0.245 0.000 1.040 248 T CA 1.456 63.773 62.100 0.361 0.000 1.141 248 T CB -0.468 68.609 68.868 0.349 0.000 0.868 248 T HN 0.569 nan 8.240 nan 0.000 0.444 249 Q N -0.210 119.691 119.800 0.167 0.000 2.124 249 Q HA 0.019 4.359 4.340 -0.000 0.000 0.202 249 Q C 1.985 178.032 176.000 0.077 0.000 0.977 249 Q CA 1.326 57.196 55.803 0.111 0.000 0.850 249 Q CB -0.341 28.451 28.738 0.090 0.000 0.901 249 Q HN 0.594 nan 8.270 nan 0.000 0.429 250 F N 1.079 121.007 119.950 -0.037 0.000 2.146 250 F HA -0.138 4.389 4.527 -0.000 0.000 0.298 250 F C 1.834 177.560 175.800 -0.124 0.000 1.096 250 F CA 1.056 59.014 58.000 -0.070 0.000 1.275 250 F CB -0.071 38.892 39.000 -0.061 0.000 1.008 250 F HN -0.062 nan 8.300 nan 0.000 0.480 251 I N -0.247 120.265 120.570 -0.097 0.000 2.226 251 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 251 I C 2.304 178.065 176.117 -0.593 0.000 1.100 251 I CA 1.036 62.115 61.300 -0.369 0.000 1.374 251 I CB -0.526 37.284 38.000 -0.318 0.000 1.057 251 I HN 0.239 nan 8.210 nan 0.000 0.413 252 L N 0.507 121.465 121.223 -0.442 0.000 2.093 252 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 252 L C 2.445 179.103 176.870 -0.353 0.000 1.085 252 L CA 1.800 56.427 54.840 -0.355 0.000 0.755 252 L CB -0.626 41.422 42.059 -0.018 0.000 0.904 252 L HN 0.230 nan 8.230 nan 0.000 0.435 253 Q N -0.678 118.927 119.800 -0.326 0.000 2.079 253 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 253 Q C 2.102 177.831 176.000 -0.453 0.000 0.974 253 Q CA 1.357 56.961 55.803 -0.333 0.000 0.840 253 Q CB -0.573 28.000 28.738 -0.275 0.000 0.898 253 Q HN 0.681 nan 8.270 nan 0.000 0.430 254 G N 0.744 109.197 108.800 -0.579 0.000 2.432 254 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.219 254 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.219 254 G C 1.381 175.917 174.900 -0.607 0.000 1.135 254 G CA 0.502 45.255 45.100 -0.578 0.000 0.767 254 G HN 0.209 nan 8.290 nan 0.000 0.550 255 I N -0.249 119.901 120.570 -0.701 0.000 2.333 255 I HA -0.019 4.151 4.170 -0.000 0.000 0.246 255 I C 2.868 178.370 176.117 -1.025 0.000 1.106 255 I CA 0.508 61.283 61.300 -0.875 0.000 1.411 255 I CB -0.078 37.426 38.000 -0.826 0.000 1.082 255 I HN 0.031 nan 8.210 nan 0.000 0.420 256 R N 0.817 120.760 120.500 -0.928 0.000 2.235 256 R HA -0.014 4.326 4.340 -0.000 0.000 0.213 256 R C 2.272 178.111 176.300 -0.769 0.000 1.059 256 R CA 1.009 56.422 56.100 -1.145 0.000 0.997 256 R CB -0.280 29.701 30.300 -0.533 0.000 0.884 256 R HN 0.321 nan 8.270 nan 0.000 0.462 257 A N 1.016 123.498 122.820 -0.563 0.000 2.070 257 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 257 A C 2.097 179.444 177.584 -0.395 0.000 1.159 257 A CA 1.776 53.583 52.037 -0.384 0.000 0.656 257 A CB -0.505 18.303 19.000 -0.319 0.000 0.800 257 A HN 0.419 nan 8.150 nan 0.000 0.453 258 T N -3.456 110.760 114.554 -0.563 0.000 3.129 258 T HA 0.281 4.631 4.350 -0.000 0.000 0.251 258 T C 0.137 174.782 174.700 -0.091 0.000 1.117 258 T CA -0.335 61.434 62.100 -0.552 0.000 1.034 258 T CB -0.526 67.853 68.868 -0.814 0.000 0.968 258 T HN 0.032 nan 8.240 nan 0.000 0.526 259 F N 1.617 121.495 119.950 -0.120 0.000 2.371 259 F HA 0.598 5.125 4.527 -0.000 0.000 0.329 259 F C 1.774 177.570 175.800 -0.007 0.000 1.107 259 F CA -0.825 57.157 58.000 -0.030 0.000 1.137 259 F CB 0.415 39.406 39.000 -0.014 0.000 1.214 259 F HN 0.268 nan 8.300 nan 0.000 0.536 260 G N 0.487 109.415 108.800 0.213 0.000 2.141 260 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.242 260 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.242 260 G C -0.518 174.441 174.900 0.099 0.000 0.982 260 G CA 0.036 45.206 45.100 0.118 0.000 0.662 260 G HN 1.175 nan 8.290 nan 0.000 0.527 261 Y N -5.140 115.235 120.300 0.125 0.000 2.625 261 Y HA 0.896 5.446 4.550 -0.000 0.000 0.338 261 Y C -0.092 175.902 175.900 0.157 0.000 1.123 261 Y CA -0.974 57.198 58.100 0.120 0.000 1.046 261 Y CB 0.444 38.976 38.460 0.120 0.000 1.299 261 Y HN 1.410 nan 8.280 nan 0.000 0.464 262 E N 0.132 120.412 120.200 0.133 0.000 2.351 262 E HA 0.438 4.788 4.350 -0.000 0.000 0.266 262 E C -1.671 175.052 176.600 0.204 0.000 1.031 262 E CA -0.076 56.406 56.400 0.136 0.000 0.911 262 E CB 0.464 30.212 29.700 0.081 0.000 0.986 262 E HN 0.957 nan 8.360 nan 0.000 0.446 263 Y N 1.812 122.162 120.300 0.083 0.000 2.457 263 Y HA 0.402 4.952 4.550 -0.000 0.000 0.343 263 Y C -0.936 175.017 175.900 0.089 0.000 0.994 263 Y CA -1.434 56.725 58.100 0.100 0.000 1.031 263 Y CB 2.553 41.099 38.460 0.144 0.000 1.246 263 Y HN 0.542 nan 8.280 nan 0.000 0.449 264 D N 4.159 124.262 120.400 -0.496 0.000 2.411 264 D HA 0.139 4.779 4.640 -0.000 0.000 0.225 264 D C 0.143 176.261 176.300 -0.304 0.000 1.156 264 D CA 0.064 53.894 54.000 -0.283 0.000 0.874 264 D CB 0.513 41.191 40.800 -0.204 0.000 1.034 264 D HN 0.638 nan 8.370 nan 0.000 0.502 265 N N 2.962 121.671 118.700 0.015 0.000 2.443 265 N HA -0.109 4.631 4.740 -0.000 0.000 0.184 265 N C 1.404 176.970 175.510 0.094 0.000 1.037 265 N CA 0.481 53.648 53.050 0.195 0.000 0.896 265 N CB 0.010 38.433 38.487 -0.106 0.000 0.959 265 N HN 0.485 nan 8.380 nan 0.000 0.442 266 R N 0.941 121.407 120.500 -0.055 0.000 2.159 266 R HA -0.066 4.274 4.340 -0.000 0.000 0.237 266 R C 1.378 177.752 176.300 0.124 0.000 1.131 266 R CA 0.868 56.910 56.100 -0.097 0.000 0.982 266 R CB -0.135 29.859 30.300 -0.511 0.000 0.868 266 R HN 0.460 nan 8.270 nan 0.000 0.453 267 E N 0.171 120.435 120.200 0.107 0.000 2.472 267 E HA 0.008 4.358 4.350 -0.000 0.000 0.200 267 E C 0.795 177.563 176.600 0.280 0.000 1.046 267 E CA 0.331 56.840 56.400 0.181 0.000 0.871 267 E CB 0.102 29.804 29.700 0.004 0.000 0.806 267 E HN 0.443 nan 8.360 nan 0.000 0.533 268 G N 1.663 110.673 108.800 0.350 0.000 2.728 268 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.294 268 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.294 268 G C 0.082 175.174 174.900 0.320 0.000 1.342 268 G CA -0.435 44.867 45.100 0.336 0.000 0.866 268 G HN 0.301 nan 8.290 nan 0.000 0.534 269 I N -1.751 118.870 120.570 0.086 0.000 2.993 269 I HA 0.474 4.644 4.170 -0.000 0.000 0.286 269 I C 0.950 177.022 176.117 -0.075 0.000 1.215 269 I CA -0.557 60.650 61.300 -0.154 0.000 1.393 269 I CB 0.391 38.213 38.000 -0.297 0.000 1.371 269 I HN 0.500 nan 8.210 nan 0.000 0.602 270 L N 4.583 125.695 121.223 -0.185 0.000 2.480 270 L HA 0.053 4.393 4.340 -0.000 0.000 0.243 270 L C 1.198 178.006 176.870 -0.104 0.000 1.315 270 L CA -0.328 54.452 54.840 -0.100 0.000 1.231 270 L CB 0.472 42.440 42.059 -0.152 0.000 1.444 270 L HN 0.750 nan 8.230 nan 0.000 0.409 271 L N 1.236 122.430 121.223 -0.048 0.000 2.034 271 L HA -0.263 4.077 4.340 -0.000 0.000 0.217 271 L C 2.135 179.028 176.870 0.040 0.000 1.077 271 L CA 2.070 56.906 54.840 -0.006 0.000 0.769 271 L CB -0.112 41.995 42.059 0.081 0.000 0.890 271 L HN 0.421 nan 8.230 nan 0.000 0.435 272 E N -0.632 119.599 120.200 0.050 0.000 2.153 272 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 272 E C 2.176 178.822 176.600 0.077 0.000 0.988 272 E CA 1.107 57.554 56.400 0.078 0.000 0.811 272 E CB -0.197 29.543 29.700 0.067 0.000 0.746 272 E HN 0.347 nan 8.360 nan 0.000 0.466 273 K N -0.084 120.326 120.400 0.016 0.000 2.288 273 K HA -0.051 4.269 4.320 -0.000 0.000 0.201 273 K C 1.385 177.980 176.600 -0.010 0.000 1.048 273 K CA 0.975 57.257 56.287 -0.008 0.000 0.956 273 K CB 0.368 32.833 32.500 -0.058 0.000 0.746 273 K HN 0.194 nan 8.250 nan 0.000 0.461 274 V N -2.592 117.304 119.914 -0.030 0.000 3.477 274 V HA 0.183 4.303 4.120 -0.000 0.000 0.297 274 V C 1.455 177.656 176.094 0.178 0.000 1.433 274 V CA -0.212 62.066 62.300 -0.037 0.000 1.052 274 V CB -0.010 31.625 31.823 -0.314 0.000 0.895 274 V HN 0.020 nan 8.190 nan 0.000 0.438 275 L N 1.268 122.631 121.223 0.234 0.000 2.081 275 L HA -0.136 4.203 4.340 -0.000 0.000 0.212 275 L C 2.533 179.467 176.870 0.106 0.000 1.080 275 L CA 2.221 57.222 54.840 0.268 0.000 0.754 275 L CB -1.105 41.023 42.059 0.114 0.000 0.893 275 L HN 0.479 nan 8.230 nan 0.000 0.433 276 H N -0.829 118.300 119.070 0.100 0.000 2.563 276 H HA 0.051 4.607 4.556 -0.000 0.000 0.272 276 H C 0.952 176.315 175.328 0.058 0.000 1.005 276 H CA 0.662 56.743 56.048 0.055 0.000 1.171 276 H CB 0.002 29.781 29.762 0.028 0.000 1.351 276 H HN 0.480 nan 8.280 nan 0.000 0.602 277 N N 0.523 119.332 118.700 0.181 0.000 2.398 277 N HA -0.009 4.731 4.740 -0.000 0.000 0.188 277 N C 1.903 177.489 175.510 0.127 0.000 1.122 277 N CA -0.008 53.129 53.050 0.144 0.000 0.866 277 N CB 0.270 38.845 38.487 0.146 0.000 0.970 277 N HN 0.354 nan 8.380 nan 0.000 0.462 278 L N 0.609 121.875 121.223 0.071 0.000 2.127 278 L HA -0.176 4.164 4.340 -0.000 0.000 0.211 278 L C 0.540 177.369 176.870 -0.068 0.000 1.089 278 L CA 1.141 55.932 54.840 -0.082 0.000 0.757 278 L CB -0.173 41.722 42.059 -0.274 0.000 0.899 278 L HN 0.244 nan 8.230 nan 0.000 0.434 282 I N 1.654 122.225 120.570 0.001 0.000 2.530 282 I HA 0.395 4.565 4.170 -0.000 0.000 0.297 282 I C 0.519 176.641 176.117 0.008 0.000 1.011 282 I CA -0.525 60.780 61.300 0.007 0.000 1.107 282 I CB 2.148 40.149 38.000 0.002 0.000 1.285 282 I HN 0.523 nan 8.210 nan 0.000 0.436 286 S N 0.839 116.611 115.700 0.121 0.000 2.572 286 S HA 0.556 5.025 4.470 -0.000 0.000 0.279 286 S C -0.236 174.551 174.600 0.311 0.000 1.341 286 S CA 0.527 58.795 58.200 0.113 0.000 1.043 286 S CB 0.071 63.262 63.200 -0.015 0.000 0.887 286 S HN 1.388 nan 8.310 nan 0.000 0.516 287 Y N -1.493 118.972 120.300 0.276 0.000 2.581 287 Y HA 0.673 5.223 4.550 -0.000 0.000 0.345 287 Y C -0.464 175.617 175.900 0.303 0.000 1.036 287 Y CA -1.537 56.748 58.100 0.309 0.000 1.042 287 Y CB 0.794 39.336 38.460 0.137 0.000 1.289 287 Y HN 0.738 nan 8.280 nan 0.000 0.471 288 E N 2.010 122.345 120.200 0.225 0.000 2.313 288 E HA 0.380 4.730 4.350 -0.000 0.000 0.276 288 E C -1.378 175.185 176.600 -0.061 0.000 1.031 288 E CA -0.578 55.641 56.400 -0.301 0.000 0.857 288 E CB 0.704 30.119 29.700 -0.475 0.000 1.040 288 E HN 0.754 nan 8.360 nan 0.000 0.408 289 L N 6.614 127.758 121.223 -0.132 0.000 2.259 289 L HA 0.275 4.615 4.340 -0.000 0.000 0.288 289 L C -0.004 176.825 176.870 -0.070 0.000 1.051 289 L CA -0.839 53.979 54.840 -0.036 0.000 0.824 289 L CB 0.021 42.060 42.059 -0.033 0.000 1.206 289 L HN 0.536 nan 8.230 nan 0.000 0.429 290 I N 0.000 120.543 120.570 -0.045 0.000 2.984 290 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 290 I CA 0.000 61.273 61.300 -0.045 0.000 1.566 290 I CB 0.000 37.983 38.000 -0.028 0.000 1.214 290 I HN 0.000 nan 8.210 nan 0.000 0.494