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_A 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 0.000 175.894 175.900 -0.009 0.000 1.272 2 Y CA 0.000 58.095 58.100 -0.009 0.000 1.940 2 Y CB 0.000 38.454 38.460 -0.010 0.000 1.050 3 A N 3.037 125.851 122.820 -0.009 0.000 2.359 3 A HA 0.746 5.066 4.320 0.000 0.000 0.303 3 A C -0.744 176.835 177.584 -0.009 0.000 1.066 3 A CA -0.606 51.425 52.037 -0.010 0.000 0.730 3 A CB 1.311 20.305 19.000 -0.010 0.000 1.211 3 A HN 1.484 nan 8.150 nan 0.000 0.439 4 N N 2.044 120.738 118.700 -0.011 0.000 2.725 4 N HA 0.198 4.938 4.740 0.000 0.000 0.248 4 N C -0.857 174.645 175.510 -0.013 0.000 1.402 4 N CA -0.202 52.842 53.050 -0.010 0.000 0.766 4 N CB 0.354 38.833 38.487 -0.014 0.000 1.223 4 N HN 0.640 nan 8.380 nan 0.000 0.515 5 K N -0.206 120.190 120.400 -0.007 0.000 2.230 5 K HA 0.235 4.555 4.320 0.000 0.000 0.253 5 K C 0.021 176.617 176.600 -0.007 0.000 1.008 5 K CA -0.428 55.853 56.287 -0.008 0.000 0.910 5 K CB 0.951 33.449 32.500 -0.004 0.000 0.994 5 K HN 0.022 nan 8.250 nan 0.000 0.495 6 V N 3.326 123.231 119.914 -0.015 0.000 2.450 6 V HA -0.045 4.075 4.120 0.000 0.000 0.281 6 V C 0.383 176.507 176.094 0.051 0.000 1.019 6 V CA 0.332 62.623 62.300 -0.014 0.000 1.062 6 V CB -0.141 31.668 31.823 -0.023 0.000 0.979 6 V HN 0.579 nan 8.190 nan 0.000 0.477 7 K N 4.698 125.176 120.400 0.129 0.000 2.202 7 K HA 0.384 4.705 4.320 0.000 0.000 0.264 7 K C -0.200 176.547 176.600 0.244 0.000 1.010 7 K CA -0.394 56.019 56.287 0.210 0.000 0.940 7 K CB 0.792 33.476 32.500 0.306 0.000 0.983 7 K HN 0.569 nan 8.250 nan 0.000 0.475 8 K N 2.386 122.898 120.400 0.188 0.000 2.221 8 K HA 0.435 4.755 4.320 0.000 0.000 0.258 8 K C -0.564 176.182 176.600 0.244 0.000 0.944 8 K CA -0.504 55.911 56.287 0.214 0.000 0.823 8 K CB 1.397 34.016 32.500 0.197 0.000 1.113 8 K HN 0.385 nan 8.250 nan 0.000 0.431 9 I N 2.199 122.872 120.570 0.173 0.000 2.389 9 I HA 0.263 4.433 4.170 0.000 0.000 0.288 9 I C -0.156 175.913 176.117 -0.080 0.000 0.999 9 I CA -0.860 60.477 61.300 0.062 0.000 1.129 9 I CB 1.861 39.884 38.000 0.038 0.000 1.288 9 I HN 0.636 nan 8.210 nan 0.000 0.444 10 A N 5.412 128.000 122.820 -0.386 0.000 2.354 10 A HA 0.710 5.030 4.320 0.000 0.000 0.281 10 A C 0.210 177.720 177.584 -0.124 0.000 1.174 10 A CA -0.313 51.374 52.037 -0.582 0.000 0.828 10 A CB 0.301 18.646 19.000 -1.092 0.000 1.099 10 A HN 0.808 nan 8.150 nan 0.000 0.516 11 A N 3.158 125.956 122.820 -0.037 0.000 2.273 11 A HA 0.550 4.870 4.320 0.000 0.000 0.320 11 A C -0.336 177.291 177.584 0.071 0.000 1.358 11 A CA -0.411 51.658 52.037 0.053 0.000 0.910 11 A CB 0.306 19.319 19.000 0.021 0.000 1.159 11 A HN 0.981 nan 8.150 nan 0.000 0.526 12 V N 5.814 125.710 119.914 -0.030 0.000 2.221 12 V HA 0.332 4.452 4.120 0.000 0.000 0.258 12 V C -0.083 175.811 176.094 -0.333 0.000 1.179 12 V CA -0.020 62.192 62.300 -0.148 0.000 1.022 12 V CB -1.190 30.550 31.823 -0.138 0.000 1.228 12 V HN 0.877 nan 8.190 nan 0.000 0.487 13 H N 1.346 120.367 119.070 -0.082 0.000 3.008 13 H HA 0.332 4.888 4.556 0.000 0.000 0.354 13 H C -0.786 174.539 175.328 -0.005 0.000 1.252 13 H CA -0.901 55.125 56.048 -0.037 0.000 1.117 13 H CB 2.429 32.124 29.762 -0.112 0.000 1.857 13 H HN 0.716 nan 8.280 nan 0.000 0.547 14 D N 0.336 120.839 120.400 0.172 0.000 2.358 14 D HA 0.274 4.914 4.640 0.000 0.000 0.244 14 D C -0.368 175.935 176.300 0.004 0.000 1.163 14 D CA -0.616 53.423 54.000 0.064 0.000 0.945 14 D CB 1.083 41.893 40.800 0.017 0.000 1.152 14 D HN 0.102 nan 8.370 nan 0.000 0.451 15 L N 1.206 122.409 121.223 -0.032 0.000 2.294 15 L HA 0.427 4.767 4.340 0.000 0.000 0.283 15 L C -1.120 175.716 176.870 -0.057 0.000 1.015 15 L CA -0.152 54.664 54.840 -0.039 0.000 0.831 15 L CB 1.199 43.238 42.059 -0.034 0.000 1.217 15 L HN 0.456 nan 8.230 nan 0.000 0.420 16 S N 3.008 118.675 115.700 -0.055 0.000 2.454 16 S HA 0.738 5.208 4.470 0.000 0.000 0.306 16 S C 0.404 174.981 174.600 -0.038 0.000 1.100 16 S CA -0.349 57.817 58.200 -0.057 0.000 1.087 16 S CB 1.473 64.633 63.200 -0.066 0.000 1.019 16 S HN 0.895 nan 8.310 nan 0.000 0.480 20 R N 0.440 121.069 120.500 0.215 0.000 2.423 20 R HA 0.534 4.874 4.340 0.000 0.000 0.293 20 R C -0.057 176.307 176.300 0.107 0.000 1.196 20 R CA -0.482 55.698 56.100 0.134 0.000 1.262 20 R CB 1.245 31.620 30.300 0.125 0.000 1.116 20 R HN 0.673 nan 8.270 nan 0.000 0.566 21 V N -1.300 118.658 119.914 0.075 0.000 3.141 21 V HA 0.699 4.819 4.120 0.000 0.000 0.312 21 V C 0.674 176.765 176.094 -0.005 0.000 1.157 21 V CA -0.329 61.988 62.300 0.027 0.000 1.041 21 V CB 1.730 33.541 31.823 -0.020 0.000 1.071 21 V HN 0.859 nan 8.190 nan 0.000 0.441 22 S N 1.112 116.804 115.700 -0.013 0.000 3.736 22 S HA -0.349 4.121 4.470 0.000 0.000 0.627 22 S C 1.030 175.532 174.600 -0.163 0.000 2.426 22 S CA 1.363 59.532 58.200 -0.052 0.000 4.022 22 S CB -1.979 61.229 63.200 0.013 0.000 0.237 22 S HN 1.477 nan 8.310 nan 0.000 0.967 23 L N 2.311 123.467 121.223 -0.112 0.000 2.127 23 L HA -0.076 4.264 4.340 0.000 0.000 0.211 23 L C 3.037 179.866 176.870 -0.069 0.000 1.089 23 L CA 2.031 56.803 54.840 -0.115 0.000 0.757 23 L CB -1.255 40.777 42.059 -0.045 0.000 0.899 23 L HN 1.023 nan 8.230 nan 0.000 0.434 24 T N -4.632 109.900 114.554 -0.037 0.000 3.163 24 T HA 0.009 4.359 4.350 0.000 0.000 0.260 24 T C 1.490 176.193 174.700 0.005 0.000 1.156 24 T CA 0.426 62.522 62.100 -0.008 0.000 1.072 24 T CB 0.093 68.965 68.868 0.007 0.000 0.937 24 T HN 0.101 nan 8.240 nan 0.000 0.528 25 V N 0.081 119.989 119.914 -0.011 0.000 2.806 25 V HA 0.078 4.198 4.120 0.000 0.000 0.239 25 V C 2.663 178.758 176.094 0.001 0.000 1.113 25 V CA 0.441 62.752 62.300 0.019 0.000 1.137 25 V CB 0.215 32.062 31.823 0.040 0.000 0.865 25 V HN 0.319 nan 8.190 nan 0.000 0.482 26 V N 0.471 120.342 119.914 -0.072 0.000 2.343 26 V HA -0.252 3.868 4.120 0.000 0.000 0.247 26 V C 2.182 178.265 176.094 -0.019 0.000 1.051 26 V CA 2.244 64.502 62.300 -0.070 0.000 1.036 26 V CB -0.466 31.165 31.823 -0.320 0.000 0.654 26 V HN 0.425 nan 8.190 nan 0.000 0.451 27 I N 0.319 120.871 120.570 -0.029 0.000 2.142 27 I HA -0.128 4.043 4.170 0.000 0.000 0.240 27 I C -0.013 176.112 176.117 0.013 0.000 1.078 27 I CA 1.613 62.914 61.300 0.002 0.000 1.343 27 I CB -1.486 36.514 38.000 0.001 0.000 1.046 27 I HN 0.361 nan 8.210 nan 0.000 0.405 28 P HA -0.135 nan 4.420 nan 0.000 0.216 28 P C 1.901 179.194 177.300 -0.011 0.000 1.153 28 P CA 1.681 64.784 63.100 0.005 0.000 0.848 28 P CB -0.041 31.672 31.700 0.020 0.000 0.787 29 I N -1.035 119.531 120.570 -0.006 0.000 2.163 29 I HA -0.208 3.962 4.170 0.000 0.000 0.240 29 I C 2.526 178.624 176.117 -0.032 0.000 1.081 29 I CA 1.363 62.630 61.300 -0.055 0.000 1.353 29 I CB -0.677 37.289 38.000 -0.057 0.000 1.054 29 I HN -0.154 nan 8.210 nan 0.000 0.407 30 L N -0.104 121.140 121.223 0.034 0.000 2.093 30 L HA -0.162 4.178 4.340 0.000 0.000 0.208 30 L C 2.692 179.645 176.870 0.139 0.000 1.085 30 L CA 1.037 55.957 54.840 0.133 0.000 0.755 30 L CB -0.510 41.637 42.059 0.147 0.000 0.904 30 L HN 0.184 nan 8.230 nan 0.000 0.435 31 S N -0.762 114.974 115.700 0.060 0.000 2.370 31 S HA -0.149 4.321 4.470 0.000 0.000 0.226 31 S C 1.335 175.909 174.600 -0.043 0.000 1.033 31 S CA 0.890 59.100 58.200 0.017 0.000 1.011 31 S CB -0.208 62.995 63.200 0.005 0.000 0.852 31 S HN 0.395 nan 8.310 nan 0.000 0.457 35 F N 1.186 121.120 119.950 -0.027 0.000 2.480 35 F HA 0.621 5.148 4.527 0.000 0.000 0.329 35 F C 0.401 176.201 175.800 0.000 0.000 1.091 35 F CA -1.085 56.909 58.000 -0.009 0.000 0.972 35 F CB 1.980 40.977 39.000 -0.005 0.000 1.150 35 F HN -0.024 nan 8.300 nan 0.000 0.467 36 Q N 2.148 122.056 119.800 0.181 0.000 2.288 36 Q HA 0.489 4.829 4.340 0.000 0.000 0.258 36 Q C -1.423 174.659 176.000 0.136 0.000 0.957 36 Q CA -0.385 55.489 55.803 0.118 0.000 0.919 36 Q CB 1.152 29.939 28.738 0.082 0.000 1.185 36 Q HN 0.586 nan 8.270 nan 0.000 0.408 37 V N 4.513 124.487 119.914 0.100 0.000 2.394 37 V HA 0.270 4.390 4.120 0.000 0.000 0.282 37 V C -0.502 175.630 176.094 0.063 0.000 1.031 37 V CA -0.767 61.580 62.300 0.079 0.000 0.881 37 V CB 1.350 33.210 31.823 0.062 0.000 0.982 37 V HN 0.889 nan 8.190 nan 0.000 0.451 38 C N 7.903 127.229 119.300 0.043 0.000 2.258 38 C HA 0.434 4.894 4.460 0.000 0.000 0.321 38 C C -2.196 172.850 174.990 0.092 0.000 1.168 38 C CA -1.417 57.630 59.018 0.048 0.000 1.531 38 C CB 0.585 28.314 27.740 -0.018 0.000 2.095 38 C HN 0.643 nan 8.230 nan 0.000 0.449 39 P HA 0.175 nan 4.420 nan 0.000 0.276 39 P C -0.727 176.700 177.300 0.212 0.000 1.235 39 P CA -0.190 62.990 63.100 0.134 0.000 0.772 39 P CB 1.025 32.773 31.700 0.080 0.000 0.871 40 L N 6.672 127.951 121.223 0.094 0.000 2.371 40 L HA 0.438 4.778 4.340 0.000 0.000 0.262 40 L C -2.422 174.379 176.870 -0.116 0.000 1.054 40 L CA -2.635 52.134 54.840 -0.119 0.000 0.924 40 L CB 0.848 42.732 42.059 -0.292 0.000 1.295 40 L HN 0.178 nan 8.230 nan 0.000 0.441 41 P HA 0.208 nan 4.420 nan 0.000 0.276 41 P C 0.300 177.555 177.300 -0.075 0.000 1.235 41 P CA -0.204 62.861 63.100 -0.059 0.000 0.772 41 P CB 0.940 32.607 31.700 -0.054 0.000 0.871 42 T N 0.201 114.739 114.554 -0.027 0.000 3.051 42 T HA 0.450 4.800 4.350 0.000 0.000 0.255 42 T C 0.630 175.326 174.700 -0.005 0.000 1.085 42 T CA 0.352 62.449 62.100 -0.005 0.000 1.109 42 T CB 0.048 68.954 68.868 0.064 0.000 0.921 42 T HN 0.653 nan 8.240 nan 0.000 0.488 43 A N -0.093 122.701 122.820 -0.042 0.000 2.583 43 A HA 0.616 4.936 4.320 0.000 0.000 0.292 43 A C -1.732 175.751 177.584 -0.168 0.000 1.045 43 A CA -0.779 51.155 52.037 -0.172 0.000 0.672 43 A CB 1.142 20.043 19.000 -0.165 0.000 1.283 43 A HN 0.232 nan 8.150 nan 0.000 0.419 44 V N 1.288 121.054 119.914 -0.247 0.000 2.448 44 V HA 0.669 4.789 4.120 0.000 0.000 0.295 44 V C -0.929 175.080 176.094 -0.143 0.000 1.025 44 V CA -0.273 61.932 62.300 -0.158 0.000 0.859 44 V CB 1.026 32.776 31.823 -0.121 0.000 0.988 44 V HN 0.714 nan 8.190 nan 0.000 0.431 45 L N 3.252 124.435 121.223 -0.067 0.000 2.371 45 L HA 0.504 4.844 4.340 0.000 0.000 0.262 45 L C 1.233 178.104 176.870 0.003 0.000 1.006 45 L CA -0.086 54.766 54.840 0.019 0.000 0.818 45 L CB 2.191 44.267 42.059 0.030 0.000 1.354 45 L HN 0.650 nan 8.230 nan 0.000 0.415 46 S N 0.115 115.837 115.700 0.036 0.000 2.399 46 S HA 0.014 4.484 4.470 0.000 0.000 0.231 46 S C 0.426 174.985 174.600 -0.069 0.000 1.022 46 S CA 0.878 59.069 58.200 -0.016 0.000 0.983 46 S CB -0.686 62.509 63.200 -0.009 0.000 0.803 46 S HN 0.835 nan 8.310 nan 0.000 0.480 47 N N -0.153 118.512 118.700 -0.058 0.000 3.348 47 N HA 0.096 4.836 4.740 0.000 0.000 0.233 47 N C -1.278 174.170 175.510 -0.104 0.000 1.440 47 N CA -0.658 52.309 53.050 -0.138 0.000 0.887 47 N CB 0.434 38.718 38.487 -0.339 0.000 1.410 47 N HN 0.382 nan 8.380 nan 0.000 0.502 48 H N -1.507 117.577 119.070 0.022 0.000 2.730 48 H HA 0.240 4.796 4.556 0.000 0.000 0.376 48 H C 1.219 176.416 175.328 -0.217 0.000 1.299 48 H CA 0.598 56.545 56.048 -0.167 0.000 1.447 48 H CB 0.037 29.697 29.762 -0.171 0.000 1.493 48 H HN 0.708 nan 8.280 nan 0.000 0.619 49 T N -1.933 112.455 114.554 -0.278 0.000 3.194 49 T HA -0.012 4.338 4.350 0.000 0.000 0.251 49 T C 0.848 175.539 174.700 -0.015 0.000 1.132 49 T CA 0.331 62.147 62.100 -0.475 0.000 1.028 49 T CB -0.317 68.075 68.868 -0.794 0.000 0.976 49 T HN 0.713 nan 8.240 nan 0.000 0.535 50 Q N -0.426 119.480 119.800 0.177 0.000 2.360 50 Q HA 0.198 4.538 4.340 0.000 0.000 0.202 50 Q C -0.495 175.572 176.000 0.112 0.000 0.915 50 Q CA -0.115 55.748 55.803 0.101 0.000 0.943 50 Q CB 0.152 28.833 28.738 -0.095 0.000 1.064 50 Q HN 0.601 nan 8.270 nan 0.000 0.511 51 Y N 0.966 121.372 120.300 0.177 0.000 2.299 51 Y HA 0.023 4.574 4.550 0.000 0.000 0.335 51 Y C -1.148 174.826 175.900 0.123 0.000 1.287 51 Y CA -1.836 56.310 58.100 0.076 0.000 1.424 51 Y CB 0.073 38.506 38.460 -0.045 0.000 1.326 51 Y HN -0.021 nan 8.280 nan 0.000 0.567 52 P HA -0.009 nan 4.420 nan 0.000 0.220 52 P C 0.032 177.420 177.300 0.147 0.000 1.148 52 P CA 1.374 64.570 63.100 0.159 0.000 0.803 52 P CB 0.334 32.094 31.700 0.101 0.000 0.782 53 G N -1.328 107.572 108.800 0.166 0.000 2.695 53 G HA2 0.638 4.598 3.960 0.000 0.000 0.290 53 G HA3 0.638 4.598 3.960 0.000 0.000 0.290 53 G C -1.785 173.219 174.900 0.172 0.000 1.410 53 G CA -0.737 44.379 45.100 0.025 0.000 0.844 53 G HN 0.059 nan 8.290 nan 0.000 0.478 54 F N -1.022 118.940 119.950 0.019 0.000 2.725 54 F HA 0.710 5.237 4.527 0.000 0.000 0.309 54 F C -0.106 175.726 175.800 0.053 0.000 1.132 54 F CA -1.312 56.698 58.000 0.017 0.000 0.957 54 F CB 0.930 39.956 39.000 0.045 0.000 1.286 54 F HN 0.705 nan 8.300 nan 0.000 0.440 55 S N 1.341 117.162 115.700 0.201 0.000 2.592 55 S HA 0.740 5.210 4.470 0.000 0.000 0.271 55 S C -1.139 173.701 174.600 0.399 0.000 1.326 55 S CA -0.320 57.987 58.200 0.178 0.000 1.024 55 S CB 1.486 64.737 63.200 0.086 0.000 0.921 55 S HN 0.939 nan 8.310 nan 0.000 0.527 56 F N 1.756 121.800 119.950 0.158 0.000 2.607 56 F HA 0.624 5.151 4.527 0.000 0.000 0.322 56 F C -1.738 174.130 175.800 0.114 0.000 1.176 56 F CA -1.050 57.072 58.000 0.203 0.000 0.977 56 F CB 1.640 40.839 39.000 0.330 0.000 1.242 56 F HN 0.692 nan 8.300 nan 0.000 0.465 57 L N 6.252 127.149 121.223 -0.544 0.000 2.372 57 L HA 0.470 4.810 4.340 0.000 0.000 0.274 57 L C -1.173 175.317 176.870 -0.634 0.000 0.988 57 L CA -0.319 54.282 54.840 -0.399 0.000 0.833 57 L CB 1.172 43.113 42.059 -0.195 0.000 1.236 57 L HN 0.599 nan 8.230 nan 0.000 0.410 58 D N 4.402 124.562 120.400 -0.400 0.000 2.343 58 D HA 0.173 4.813 4.640 0.000 0.000 0.255 58 D C 0.313 176.541 176.300 -0.121 0.000 1.187 58 D CA 0.229 54.112 54.000 -0.194 0.000 0.875 58 D CB 0.909 41.777 40.800 0.113 0.000 1.136 58 D HN 0.647 nan 8.370 nan 0.000 0.469 59 L N 3.450 124.605 121.223 -0.112 0.000 2.741 59 L HA 0.079 4.419 4.340 0.000 0.000 0.237 59 L C 1.907 178.732 176.870 -0.075 0.000 1.178 59 L CA -0.162 54.622 54.840 -0.094 0.000 0.973 59 L CB -0.063 41.930 42.059 -0.110 0.000 1.255 59 L HN 0.405 nan 8.230 nan 0.000 0.498 60 T N -0.398 114.130 114.554 -0.044 0.000 2.653 60 T HA -0.223 4.127 4.350 0.000 0.000 0.268 60 T C 1.280 175.947 174.700 -0.055 0.000 1.035 60 T CA 1.829 63.905 62.100 -0.041 0.000 1.154 60 T CB -0.106 68.755 68.868 -0.012 0.000 0.862 60 T HN 0.364 nan 8.240 nan 0.000 0.441 61 D N 0.404 120.777 120.400 -0.046 0.000 2.347 61 D HA 0.079 4.719 4.640 0.000 0.000 0.215 61 D C 1.185 177.444 176.300 -0.068 0.000 0.976 61 D CA 0.438 54.409 54.000 -0.048 0.000 0.884 61 D CB -0.020 40.761 40.800 -0.032 0.000 0.915 61 D HN 0.413 nan 8.370 nan 0.000 0.526 65 K N 0.304 120.628 120.400 -0.126 0.000 2.097 65 K HA 0.085 4.405 4.320 0.000 0.000 0.205 65 K C 1.836 178.329 176.600 -0.179 0.000 1.050 65 K CA 1.326 57.545 56.287 -0.114 0.000 0.938 65 K CB -0.115 32.327 32.500 -0.097 0.000 0.718 65 K HN 0.212 nan 8.250 nan 0.000 0.442 66 I N 1.107 121.492 120.570 -0.308 0.000 2.163 66 I HA -0.274 3.896 4.170 0.000 0.000 0.240 66 I C 2.238 177.954 176.117 -0.670 0.000 1.081 66 I CA 1.234 62.204 61.300 -0.550 0.000 1.353 66 I CB -0.265 37.290 38.000 -0.743 0.000 1.054 66 I HN 0.081 nan 8.210 nan 0.000 0.407 67 I N 0.934 121.191 120.570 -0.520 0.000 2.194 67 I HA -0.357 3.813 4.170 0.000 0.000 0.246 67 I C 2.758 178.946 176.117 0.118 0.000 1.093 67 I CA 1.540 62.728 61.300 -0.186 0.000 1.355 67 I CB -0.504 37.455 38.000 -0.069 0.000 1.046 67 I HN 0.230 nan 8.210 nan 0.000 0.413 68 A N 0.173 123.016 122.820 0.039 0.000 1.933 68 A HA -0.182 4.138 4.320 0.000 0.000 0.218 68 A C 2.229 179.894 177.584 0.135 0.000 1.175 68 A CA 1.455 53.554 52.037 0.103 0.000 0.628 68 A CB -0.357 18.670 19.000 0.045 0.000 0.814 68 A HN 0.344 nan 8.150 nan 0.000 0.444 69 E N -0.862 119.386 120.200 0.080 0.000 2.106 69 E HA -0.173 4.177 4.350 0.000 0.000 0.192 69 E C 1.792 178.594 176.600 0.336 0.000 0.984 69 E CA 0.812 57.300 56.400 0.146 0.000 0.806 69 E CB -0.394 29.357 29.700 0.084 0.000 0.750 69 E HN 0.839 nan 8.360 nan 0.000 0.458 70 W N 1.905 123.310 121.300 0.174 0.000 2.363 70 W HA -0.072 4.588 4.660 0.000 0.000 0.296 70 W C 2.090 178.808 176.519 0.332 0.000 1.212 70 W CA 0.599 58.097 57.345 0.254 0.000 1.260 70 W CB -0.615 29.022 29.460 0.296 0.000 1.131 70 W HN 0.116 nan 8.180 nan 0.000 0.530 71 K N 0.273 121.024 120.400 0.585 0.000 2.057 71 K HA -0.154 4.166 4.320 0.000 0.000 0.206 71 K C 1.898 178.613 176.600 0.191 0.000 1.050 71 K CA 1.446 57.938 56.287 0.340 0.000 0.935 71 K CB -0.327 32.327 32.500 0.257 0.000 0.715 71 K HN 0.108 nan 8.250 nan 0.000 0.439 72 K N 0.889 121.399 120.400 0.182 0.000 2.097 72 K HA -0.072 4.248 4.320 0.000 0.000 0.206 72 K C 1.954 178.619 176.600 0.108 0.000 1.049 72 K CA 0.959 57.316 56.287 0.118 0.000 0.933 72 K CB -0.091 32.471 32.500 0.104 0.000 0.717 72 K HN 0.083 nan 8.250 nan 0.000 0.442 73 L N 1.090 122.402 121.223 0.147 0.000 2.465 73 L HA -0.056 4.284 4.340 0.000 0.000 0.224 73 L C 0.060 176.962 176.870 0.055 0.000 1.145 73 L CA 0.485 55.387 54.840 0.103 0.000 0.834 73 L CB -0.443 41.691 42.059 0.126 0.000 0.944 73 L HN 0.265 nan 8.230 nan 0.000 0.451 74 E N -0.242 119.996 120.200 0.064 0.000 2.360 74 E HA -0.224 4.126 4.350 0.000 0.000 0.238 74 E C 0.027 176.603 176.600 -0.039 0.000 1.186 74 E CA 0.196 56.601 56.400 0.008 0.000 0.719 74 E CB -1.298 28.392 29.700 -0.016 0.000 1.236 74 E HN 0.223 nan 8.360 nan 0.000 0.386 75 V N 0.947 120.840 119.914 -0.034 0.000 2.637 75 V HA 0.046 4.167 4.120 0.000 0.000 0.296 75 V C 0.275 176.180 176.094 -0.314 0.000 1.046 75 V CA 0.371 62.524 62.300 -0.245 0.000 1.066 75 V CB 1.217 32.767 31.823 -0.456 0.000 0.968 75 V HN 0.224 nan 8.190 nan 0.000 0.483 76 Q N 5.559 125.114 119.800 -0.408 0.000 2.312 76 Q HA 0.514 4.854 4.340 0.000 0.000 0.263 76 Q C -1.627 174.094 176.000 -0.465 0.000 0.995 76 Q CA -0.338 55.280 55.803 -0.309 0.000 0.853 76 Q CB 2.358 31.009 28.738 -0.145 0.000 1.300 76 Q HN 0.729 nan 8.270 nan 0.000 0.448 77 F N 0.911 120.908 119.950 0.079 0.000 2.443 77 F HA 0.243 4.770 4.527 0.000 0.000 0.335 77 F C 1.029 176.837 175.800 0.014 0.000 1.104 77 F CA -0.810 57.204 58.000 0.023 0.000 1.013 77 F CB 1.260 40.269 39.000 0.014 0.000 1.136 77 F HN 0.531 nan 8.300 nan 0.000 0.470 78 D N 1.480 121.995 120.400 0.192 0.000 2.289 78 D HA 0.208 4.848 4.640 0.000 0.000 0.207 78 D C 0.406 176.742 176.300 0.061 0.000 0.966 78 D CA 0.728 54.785 54.000 0.095 0.000 0.868 78 D CB 0.530 41.377 40.800 0.078 0.000 0.943 78 D HN 0.446 nan 8.370 nan 0.000 0.514 79 A N 0.269 123.138 122.820 0.083 0.000 2.606 79 A HA 0.661 4.981 4.320 0.000 0.000 0.293 79 A C -1.479 176.123 177.584 0.031 0.000 1.082 79 A CA -0.606 51.445 52.037 0.022 0.000 0.685 79 A CB 1.482 20.445 19.000 -0.062 0.000 1.284 79 A HN 0.010 nan 8.150 nan 0.000 0.408 80 I N 1.480 122.067 120.570 0.028 0.000 2.499 80 I HA 0.409 4.579 4.170 0.000 0.000 0.288 80 I C -1.584 174.624 176.117 0.151 0.000 1.048 80 I CA -0.563 60.765 61.300 0.046 0.000 1.062 80 I CB 2.061 40.069 38.000 0.012 0.000 1.238 80 I HN 0.678 nan 8.210 nan 0.000 0.426 81 Y N 6.507 126.824 120.300 0.028 0.000 2.329 81 Y HA 0.581 5.131 4.550 0.000 0.000 0.328 81 Y C -0.533 175.410 175.900 0.070 0.000 0.992 81 Y CA -1.388 56.758 58.100 0.075 0.000 1.151 81 Y CB 1.482 40.004 38.460 0.103 0.000 1.150 81 Y HN 0.654 nan 8.280 nan 0.000 0.450 82 T N 2.119 116.768 114.554 0.158 0.000 2.918 82 T HA 0.935 5.285 4.350 0.000 0.000 0.286 82 T C 0.044 174.519 174.700 -0.375 0.000 1.026 82 T CA -0.016 61.939 62.100 -0.242 0.000 1.031 82 T CB 2.001 70.833 68.868 -0.060 0.000 1.046 82 T HN 0.915 nan 8.240 nan 0.000 0.479 83 G N 0.446 108.805 108.800 -0.735 0.000 3.321 83 G HA2 0.359 4.320 3.960 0.000 0.000 0.169 83 G HA3 0.359 4.320 3.960 0.000 0.000 0.169 83 G C -1.216 173.675 174.900 -0.016 0.000 1.153 83 G CA -0.832 44.118 45.100 -0.249 0.000 1.007 83 G HN 0.791 nan 8.290 nan 0.000 0.668 84 Y N 1.958 122.278 120.300 0.032 0.000 2.729 84 Y HA 0.450 5.001 4.550 0.000 0.000 0.331 84 Y C 0.177 176.129 175.900 0.087 0.000 1.208 84 Y CA 0.170 58.353 58.100 0.138 0.000 1.521 84 Y CB -0.028 38.517 38.460 0.141 0.000 1.233 84 Y HN 0.186 nan 8.280 nan 0.000 0.539 85 L N 5.496 126.669 121.223 -0.082 0.000 2.334 85 L HA 0.443 4.783 4.340 0.000 0.000 0.272 85 L C 1.238 178.090 176.870 -0.029 0.000 1.020 85 L CA -0.349 54.464 54.840 -0.045 0.000 0.812 85 L CB 1.793 43.784 42.059 -0.114 0.000 1.264 85 L HN 0.820 nan 8.230 nan 0.000 0.439 86 G N 0.154 109.024 108.800 0.117 0.000 2.838 86 G HA2 0.127 4.087 3.960 0.000 0.000 0.210 86 G HA3 0.127 4.087 3.960 0.000 0.000 0.210 86 G C 0.348 175.390 174.900 0.237 0.000 1.153 86 G CA 0.676 45.959 45.100 0.305 0.000 0.778 86 G HN 0.612 nan 8.290 nan 0.000 0.539 87 S N -1.864 113.860 115.700 0.040 0.000 2.611 87 S HA 0.504 4.974 4.470 0.000 0.000 0.268 87 S C -2.772 171.768 174.600 -0.101 0.000 1.156 87 S CA -0.830 57.363 58.200 -0.012 0.000 0.817 87 S CB 1.600 64.825 63.200 0.041 0.000 1.122 87 S HN -0.156 nan 8.310 nan 0.000 0.466 88 P HA 0.096 nan 4.420 nan 0.000 0.222 88 P C 1.122 178.380 177.300 -0.070 0.000 1.147 88 P CA 0.753 63.782 63.100 -0.118 0.000 0.790 88 P CB -0.020 31.614 31.700 -0.110 0.000 0.780 89 R N -0.323 120.150 120.500 -0.046 0.000 2.189 89 R HA -0.080 4.260 4.340 0.000 0.000 0.223 89 R C 2.208 178.493 176.300 -0.025 0.000 1.092 89 R CA 0.971 57.053 56.100 -0.029 0.000 0.989 89 R CB -0.460 29.829 30.300 -0.018 0.000 0.876 89 R HN 0.401 nan 8.270 nan 0.000 0.457 90 Q N 0.039 119.818 119.800 -0.034 0.000 2.297 90 Q HA -0.104 4.236 4.340 0.000 0.000 0.204 90 Q C 1.745 177.737 176.000 -0.013 0.000 0.962 90 Q CA 0.826 56.611 55.803 -0.030 0.000 0.879 90 Q CB 0.010 28.723 28.738 -0.042 0.000 0.947 90 Q HN 0.254 nan 8.270 nan 0.000 0.462 91 I N 0.816 121.378 120.570 -0.014 0.000 2.208 91 I HA -0.291 3.879 4.170 0.000 0.000 0.245 91 I C 2.413 178.573 176.117 0.072 0.000 1.097 91 I CA 1.450 62.766 61.300 0.026 0.000 1.363 91 I CB -0.249 37.768 38.000 0.029 0.000 1.051 91 I HN 0.137 nan 8.210 nan 0.000 0.413 92 Q N -0.188 119.642 119.800 0.050 0.000 2.172 92 Q HA -0.006 4.334 4.340 0.000 0.000 0.200 92 Q C 2.443 178.489 176.000 0.077 0.000 0.964 92 Q CA 1.293 57.136 55.803 0.066 0.000 0.855 92 Q CB -0.178 28.570 28.738 0.017 0.000 0.918 92 Q HN 0.521 nan 8.270 nan 0.000 0.444 93 I N -0.148 120.453 120.570 0.051 0.000 2.208 93 I HA -0.258 3.912 4.170 0.000 0.000 0.245 93 I C 2.217 178.397 176.117 0.105 0.000 1.097 93 I CA 0.903 62.236 61.300 0.056 0.000 1.363 93 I CB -0.281 37.721 38.000 0.002 0.000 1.051 93 I HN -0.039 nan 8.210 nan 0.000 0.413 94 V N -0.341 119.629 119.914 0.092 0.000 2.379 94 V HA -0.248 3.872 4.120 0.000 0.000 0.245 94 V C 2.574 178.790 176.094 0.202 0.000 1.044 94 V CA 1.995 64.386 62.300 0.151 0.000 1.036 94 V CB -0.423 31.450 31.823 0.082 0.000 0.664 94 V HN 0.457 nan 8.190 nan 0.000 0.453 95 S N 0.042 115.834 115.700 0.153 0.000 2.370 95 S HA -0.266 4.204 4.470 0.000 0.000 0.226 95 S C 1.765 176.458 174.600 0.155 0.000 1.033 95 S CA 2.071 60.358 58.200 0.145 0.000 1.011 95 S CB -0.445 62.867 63.200 0.188 0.000 0.852 95 S HN 0.639 nan 8.310 nan 0.000 0.457 96 D N 0.098 120.602 120.400 0.174 0.000 2.144 96 D HA -0.042 4.598 4.640 0.000 0.000 0.200 96 D C 1.518 177.975 176.300 0.262 0.000 0.978 96 D CA 0.771 54.880 54.000 0.182 0.000 0.833 96 D CB -0.489 40.407 40.800 0.161 0.000 0.961 96 D HN 0.503 nan 8.370 nan 0.000 0.470 97 F N 1.494 121.533 119.950 0.148 0.000 2.102 97 F HA -0.118 4.409 4.527 0.000 0.000 0.298 97 F C 2.097 178.058 175.800 0.269 0.000 1.105 97 F CA 1.039 59.166 58.000 0.211 0.000 1.239 97 F CB -0.477 38.569 39.000 0.077 0.000 0.991 97 F HN -0.137 nan 8.300 nan 0.000 0.474 98 I N 0.384 120.958 120.570 0.007 0.000 2.226 98 I HA -0.323 3.847 4.170 0.000 0.000 0.245 98 I C 2.607 178.717 176.117 -0.012 0.000 1.100 98 I CA 1.690 62.940 61.300 -0.084 0.000 1.374 98 I CB -0.613 37.393 38.000 0.010 0.000 1.057 98 I HN 0.127 nan 8.210 nan 0.000 0.413 99 K N 0.815 121.245 120.400 0.051 0.000 2.032 99 K HA -0.235 4.085 4.320 0.000 0.000 0.209 99 K C 1.494 178.117 176.600 0.039 0.000 1.048 99 K CA 2.036 58.352 56.287 0.048 0.000 0.927 99 K CB -0.026 32.514 32.500 0.067 0.000 0.712 99 K HN 0.243 nan 8.250 nan 0.000 0.441 100 D N -0.816 119.635 120.400 0.086 0.000 2.277 100 D HA -0.058 4.582 4.640 0.000 0.000 0.208 100 D C 0.974 177.203 176.300 -0.118 0.000 0.962 100 D CA 0.851 54.865 54.000 0.025 0.000 0.865 100 D CB 0.124 41.001 40.800 0.127 0.000 0.939 100 D HN 0.205 nan 8.370 nan 0.000 0.510 101 F N 0.511 120.380 119.950 -0.135 0.000 2.682 101 F HA 0.174 4.701 4.527 0.000 0.000 0.308 101 F C 1.028 176.769 175.800 -0.099 0.000 1.093 101 F CA -0.477 57.446 58.000 -0.128 0.000 1.244 101 F CB 0.379 39.221 39.000 -0.264 0.000 1.052 101 F HN -0.238 nan 8.300 nan 0.000 0.573 102 R N 0.936 121.454 120.500 0.029 0.000 2.641 102 R HA 0.428 4.768 4.340 0.000 0.000 0.269 102 R C -0.544 175.760 176.300 0.005 0.000 1.074 102 R CA -0.231 55.879 56.100 0.016 0.000 1.133 102 R CB 0.645 30.943 30.300 -0.003 0.000 1.029 102 R HN 0.226 nan 8.270 nan 0.000 0.488 103 Q N 0.802 120.608 119.800 0.010 0.000 2.445 103 Q HA 0.276 4.616 4.340 0.000 0.000 0.281 103 Q C -1.940 174.057 176.000 -0.004 0.000 1.101 103 Q CA -2.198 53.603 55.803 -0.003 0.000 0.833 103 Q CB 2.122 30.861 28.738 0.002 0.000 1.416 103 Q HN 0.435 nan 8.270 nan 0.000 0.451 104 P HA -0.148 nan 4.420 nan 0.000 0.216 104 P C -0.095 177.201 177.300 -0.007 0.000 1.150 104 P CA 1.351 64.447 63.100 -0.008 0.000 0.837 104 P CB 0.265 31.959 31.700 -0.010 0.000 0.786 105 D N -1.444 118.953 120.400 -0.005 0.000 2.328 105 D HA 0.068 4.708 4.640 0.000 0.000 0.221 105 D C 0.279 176.576 176.300 -0.005 0.000 1.072 105 D CA 0.337 54.334 54.000 -0.005 0.000 0.850 105 D CB -0.210 40.588 40.800 -0.003 0.000 0.922 105 D HN 0.106 nan 8.370 nan 0.000 0.516 106 S N 0.594 116.294 115.700 0.000 0.000 2.579 106 S HA 0.201 4.671 4.470 0.000 0.000 0.275 106 S C 0.034 174.626 174.600 -0.013 0.000 1.345 106 S CA -0.471 57.731 58.200 0.003 0.000 1.031 106 S CB 1.180 64.390 63.200 0.016 0.000 0.892 106 S HN 0.147 nan 8.310 nan 0.000 0.529 107 L N 3.591 124.801 121.223 -0.022 0.000 2.319 107 L HA 0.520 4.860 4.340 0.000 0.000 0.281 107 L C -1.348 175.507 176.870 -0.025 0.000 1.005 107 L CA -0.319 54.497 54.840 -0.040 0.000 0.828 107 L CB 0.753 42.765 42.059 -0.078 0.000 1.227 107 L HN 0.432 nan 8.230 nan 0.000 0.415 108 I N 6.759 127.320 120.570 -0.014 0.000 2.330 108 I HA 0.387 4.557 4.170 0.000 0.000 0.289 108 I C -0.334 175.790 176.117 0.010 0.000 1.001 108 I CA -0.557 60.748 61.300 0.007 0.000 1.193 108 I CB 1.376 39.380 38.000 0.007 0.000 1.345 108 I HN 0.232 nan 8.210 nan 0.000 0.461 109 V N 5.603 125.540 119.914 0.038 0.000 2.448 109 V HA 0.771 4.891 4.120 0.000 0.000 0.295 109 V C 0.245 176.426 176.094 0.144 0.000 1.025 109 V CA -0.668 61.654 62.300 0.038 0.000 0.859 109 V CB 1.696 33.463 31.823 -0.094 0.000 0.988 109 V HN 0.846 nan 8.190 nan 0.000 0.431 110 A N 2.977 125.869 122.820 0.121 0.000 2.332 110 A HA 0.629 4.949 4.320 0.000 0.000 0.300 110 A C -0.724 176.962 177.584 0.170 0.000 1.153 110 A CA -0.505 51.620 52.037 0.147 0.000 0.764 110 A CB 0.966 20.016 19.000 0.084 0.000 1.174 110 A HN 0.747 nan 8.150 nan 0.000 0.467 111 D N 4.396 124.947 120.400 0.252 0.000 2.339 111 D HA 0.289 4.930 4.640 0.000 0.000 0.241 111 D C -2.147 174.265 176.300 0.187 0.000 1.183 111 D CA -1.712 52.441 54.000 0.254 0.000 0.859 111 D CB 1.288 42.320 40.800 0.388 0.000 1.067 111 D HN 0.232 nan 8.370 nan 0.000 0.484 112 P HA 0.039 nan 4.420 nan 0.000 0.230 112 P C -0.243 177.149 177.300 0.155 0.000 1.791 112 P CA -0.390 62.781 63.100 0.119 0.000 1.020 112 P CB -0.061 31.693 31.700 0.091 0.000 1.977 113 V N 3.954 123.991 119.914 0.205 0.000 2.409 113 V HA -0.026 4.094 4.120 0.000 0.000 0.270 113 V C 1.635 177.951 176.094 0.370 0.000 1.019 113 V CA 0.924 63.418 62.300 0.323 0.000 1.066 113 V CB -0.263 31.790 31.823 0.383 0.000 1.021 113 V HN 0.391 nan 8.190 nan 0.000 0.476 114 L N 3.757 125.142 121.223 0.269 0.000 2.966 114 L HA 0.608 4.948 4.340 0.000 0.000 0.262 114 L C 0.928 177.631 176.870 -0.279 0.000 1.068 114 L CA 0.608 55.568 54.840 0.199 0.000 1.004 114 L CB 0.779 42.850 42.059 0.020 0.000 1.629 114 L HN 0.779 nan 8.230 nan 0.000 0.542 115 G N -1.155 107.189 108.800 -0.759 0.000 2.320 115 G HA2 0.405 4.365 3.960 0.000 0.000 0.296 115 G HA3 0.405 4.365 3.960 0.000 0.000 0.296 115 G C -2.477 171.969 174.900 -0.757 0.000 1.306 115 G CA -0.208 44.115 45.100 -1.294 0.000 0.836 115 G HN -0.174 nan 8.290 nan 0.000 0.517 116 D N -1.518 118.603 120.400 -0.465 0.000 2.671 116 D HA 0.345 4.985 4.640 0.000 0.000 0.273 116 D C 0.089 176.330 176.300 -0.098 0.000 1.264 116 D CA -0.212 53.712 54.000 -0.126 0.000 0.788 116 D CB 1.162 41.983 40.800 0.036 0.000 1.324 116 D HN 0.649 nan 8.370 nan 0.000 0.424 117 N N 0.389 119.051 118.700 -0.062 0.000 2.721 117 N HA -0.179 4.561 4.740 0.000 0.000 0.249 117 N C 0.757 176.105 175.510 -0.270 0.000 1.072 117 N CA 1.086 54.066 53.050 -0.115 0.000 0.710 117 N CB -0.950 37.507 38.487 -0.049 0.000 0.993 117 N HN 0.750 nan 8.380 nan 0.000 0.547 118 G N -1.134 107.402 108.800 -0.440 0.000 2.148 118 G HA2 -0.362 3.598 3.960 0.000 0.000 0.254 118 G HA3 -0.362 3.598 3.960 0.000 0.000 0.254 118 G C 0.014 174.785 174.900 -0.215 0.000 0.981 118 G CA 0.694 45.407 45.100 -0.645 0.000 0.670 118 G HN 0.556 nan 8.290 nan 0.000 0.528 119 R N -1.154 119.298 120.500 -0.080 0.000 2.771 119 R HA 0.644 4.984 4.340 0.000 0.000 0.274 119 R C 0.188 176.460 176.300 -0.046 0.000 0.987 119 R CA -1.096 55.008 56.100 0.006 0.000 0.908 119 R CB 1.313 31.591 30.300 -0.036 0.000 1.213 119 R HN 0.123 nan 8.270 nan 0.000 0.468 120 L N 2.044 123.221 121.223 -0.076 0.000 2.467 120 L HA 0.191 4.531 4.340 0.000 0.000 0.270 120 L C -0.113 176.639 176.870 -0.195 0.000 1.205 120 L CA -0.193 54.507 54.840 -0.234 0.000 0.828 120 L CB -0.013 41.936 42.059 -0.182 0.000 1.101 120 L HN 0.382 nan 8.230 nan 0.000 0.479 121 Y N 0.415 120.590 120.300 -0.209 0.000 2.426 121 Y HA -0.004 4.546 4.550 0.000 0.000 0.344 121 Y C 1.145 176.870 175.900 -0.292 0.000 1.256 121 Y CA -0.684 57.218 58.100 -0.330 0.000 1.451 121 Y CB -0.084 38.027 38.460 -0.583 0.000 1.342 121 Y HN 0.465 nan 8.280 nan 0.000 0.600 122 T N 4.123 118.687 114.554 0.017 0.000 2.908 122 T HA -0.022 4.328 4.350 0.000 0.000 0.301 122 T C 0.531 175.286 174.700 0.091 0.000 1.019 122 T CA 0.468 62.619 62.100 0.085 0.000 1.152 122 T CB -0.202 68.795 68.868 0.216 0.000 0.966 122 T HN 0.711 nan 8.240 nan 0.000 0.540 123 N N -0.385 118.393 118.700 0.129 0.000 2.965 123 N HA -0.152 4.588 4.740 0.000 0.000 0.232 123 N C -0.532 175.151 175.510 0.288 0.000 0.913 123 N CA 0.857 53.999 53.050 0.153 0.000 0.981 123 N CB -1.355 37.197 38.487 0.110 0.000 1.077 123 N HN 0.461 nan 8.380 nan 0.000 0.589 124 F N 2.098 122.036 119.950 -0.019 0.000 2.399 124 F HA 0.358 4.886 4.527 0.000 0.000 0.342 124 F C 1.205 176.954 175.800 -0.085 0.000 1.106 124 F CA -1.032 56.925 58.000 -0.072 0.000 1.196 124 F CB 0.783 39.725 39.000 -0.096 0.000 1.163 124 F HN 0.073 nan 8.300 nan 0.000 0.547 130 K N 0.958 121.346 120.400 -0.020 0.000 2.063 130 K HA -0.082 4.238 4.320 0.000 0.000 0.208 130 K C 0.916 177.521 176.600 0.008 0.000 1.048 130 K CA 1.301 57.591 56.287 0.004 0.000 0.928 130 K CB -0.068 32.431 32.500 -0.002 0.000 0.713 130 K HN 0.478 nan 8.250 nan 0.000 0.442 134 H N 1.356 120.430 119.070 0.007 0.000 2.333 134 H HA 0.062 4.618 4.556 0.000 0.000 0.302 134 H C 1.835 177.173 175.328 0.016 0.000 1.075 134 H CA 1.774 57.829 56.048 0.011 0.000 1.348 134 H CB 0.165 29.930 29.762 0.005 0.000 1.393 134 H HN 0.056 nan 8.280 nan 0.000 0.509 135 L N 1.234 122.452 121.223 -0.010 0.000 2.079 135 L HA -0.120 4.220 4.340 0.000 0.000 0.210 135 L C 2.259 179.085 176.870 -0.074 0.000 1.081 135 L CA 1.830 56.638 54.840 -0.052 0.000 0.752 135 L CB -0.851 41.220 42.059 0.020 0.000 0.896 135 L HN 0.645 nan 8.230 nan 0.000 0.433 136 I N -3.020 117.527 120.570 -0.038 0.000 2.567 136 I HA -0.179 3.991 4.170 0.000 0.000 0.257 136 I C 2.113 178.204 176.117 -0.044 0.000 1.184 136 I CA 1.490 62.779 61.300 -0.018 0.000 1.451 136 I CB -1.337 36.670 38.000 0.012 0.000 1.089 136 I HN 0.396 nan 8.210 nan 0.000 0.441 137 T N -1.729 112.764 114.554 -0.103 0.000 3.051 137 T HA 0.035 4.385 4.350 0.000 0.000 0.269 137 T C 1.528 176.169 174.700 -0.099 0.000 1.127 137 T CA 0.585 62.624 62.100 -0.102 0.000 1.107 137 T CB -0.211 68.569 68.868 -0.146 0.000 0.898 137 T HN 0.322 nan 8.240 nan 0.000 0.517 138 K N 1.051 121.384 120.400 -0.111 0.000 2.374 138 K HA 0.526 4.846 4.320 0.000 0.000 0.196 138 K C 0.810 177.393 176.600 -0.029 0.000 1.023 138 K CA 0.092 56.336 56.287 -0.073 0.000 1.103 138 K CB 0.428 32.881 32.500 -0.079 0.000 0.848 138 K HN 0.542 nan 8.250 nan 0.000 0.528 139 A N 1.180 123.989 122.820 -0.017 0.000 2.282 139 A HA 0.334 4.654 4.320 0.000 0.000 0.319 139 A C 0.280 177.864 177.584 0.001 0.000 1.121 139 A CA -0.502 51.537 52.037 0.003 0.000 0.836 139 A CB 0.719 19.731 19.000 0.019 0.000 1.146 139 A HN -0.033 nan 8.150 nan 0.000 0.494 140 D N -0.339 120.060 120.400 -0.001 0.000 2.216 140 D HA 0.111 4.751 4.640 0.000 0.000 0.208 140 D C -0.028 176.269 176.300 -0.005 0.000 0.960 140 D CA 1.360 55.355 54.000 -0.008 0.000 0.861 140 D CB 0.308 41.097 40.800 -0.020 0.000 0.985 140 D HN 0.197 nan 8.370 nan 0.000 0.493 141 V N 2.477 122.390 119.914 -0.001 0.000 2.577 141 V HA 0.377 4.497 4.120 0.000 0.000 0.303 141 V C -0.095 176.018 176.094 0.033 0.000 1.042 141 V CA -0.950 61.353 62.300 0.005 0.000 0.872 141 V CB 2.243 34.048 31.823 -0.031 0.000 0.998 141 V HN 0.010 nan 8.190 nan 0.000 0.423 142 I N 1.634 122.240 120.570 0.059 0.000 2.646 142 I HA 0.859 5.029 4.170 0.000 0.000 0.299 142 I C 0.255 176.441 176.117 0.116 0.000 1.036 142 I CA -0.458 60.893 61.300 0.084 0.000 1.074 142 I CB 2.714 40.757 38.000 0.073 0.000 1.258 142 I HN 0.628 nan 8.210 nan 0.000 0.430 143 T N 0.882 115.522 114.554 0.144 0.000 3.516 143 T HA 0.438 4.788 4.350 0.000 0.000 0.245 143 T C -2.533 172.249 174.700 0.136 0.000 1.077 143 T CA -1.466 60.745 62.100 0.184 0.000 1.222 143 T CB -0.312 68.731 68.868 0.291 0.000 1.045 143 T HN 0.497 nan 8.240 nan 0.000 0.585 144 P HA 0.130 nan 4.420 nan 0.000 0.267 144 P C -0.016 177.308 177.300 0.040 0.000 1.200 144 P CA -0.069 63.075 63.100 0.072 0.000 0.772 144 P CB 0.639 32.360 31.700 0.034 0.000 0.855 145 N N 2.278 121.011 118.700 0.055 0.000 2.347 145 N HA 0.024 4.764 4.740 0.000 0.000 0.253 145 N C 0.975 176.511 175.510 0.043 0.000 1.274 145 N CA -0.545 52.531 53.050 0.043 0.000 0.941 145 N CB -0.457 38.074 38.487 0.073 0.000 1.200 145 N HN 0.171 nan 8.380 nan 0.000 0.514 146 L N -0.471 120.796 121.223 0.073 0.000 2.079 146 L HA -0.121 4.219 4.340 0.000 0.000 0.210 146 L C 1.831 178.830 176.870 0.215 0.000 1.081 146 L CA 1.986 56.868 54.840 0.070 0.000 0.752 146 L CB -1.232 40.919 42.059 0.154 0.000 0.896 146 L HN 0.781 nan 8.230 nan 0.000 0.433 147 T N -0.607 114.148 114.554 0.334 0.000 2.652 147 T HA -0.223 4.127 4.350 0.000 0.000 0.267 147 T C 1.691 176.573 174.700 0.303 0.000 1.039 147 T CA 1.909 64.229 62.100 0.367 0.000 1.153 147 T CB -0.260 68.715 68.868 0.177 0.000 0.863 147 T HN 0.459 nan 8.240 nan 0.000 0.428 148 E N 0.548 120.873 120.200 0.208 0.000 2.153 148 E HA -0.070 4.280 4.350 0.000 0.000 0.194 148 E C 2.132 178.791 176.600 0.098 0.000 0.988 148 E CA 0.598 57.114 56.400 0.192 0.000 0.811 148 E CB -0.261 29.511 29.700 0.120 0.000 0.746 148 E HN 0.290 nan 8.360 nan 0.000 0.466 149 L N 0.030 121.224 121.223 -0.049 0.000 2.017 149 L HA -0.176 4.164 4.340 0.000 0.000 0.208 149 L C 1.870 178.537 176.870 -0.338 0.000 1.073 149 L CA 1.709 56.390 54.840 -0.265 0.000 0.745 149 L CB -0.278 41.459 42.059 -0.537 0.000 0.894 149 L HN -0.008 nan 8.230 nan 0.000 0.432 150 F N -1.605 118.250 119.950 -0.159 0.000 2.259 150 F HA -0.123 4.404 4.527 0.000 0.000 0.298 150 F C 2.136 177.834 175.800 -0.170 0.000 1.088 150 F CA 1.151 59.009 58.000 -0.237 0.000 1.358 150 F CB -0.884 37.947 39.000 -0.282 0.000 1.040 150 F HN 0.056 nan 8.300 nan 0.000 0.505 151 Y N 0.104 120.480 120.300 0.127 0.000 2.181 151 Y HA -0.206 4.344 4.550 0.000 0.000 0.288 151 Y C 2.340 178.258 175.900 0.031 0.000 1.146 151 Y CA 1.266 59.407 58.100 0.069 0.000 1.164 151 Y CB -0.959 37.532 38.460 0.052 0.000 0.982 151 Y HN -0.007 nan 8.280 nan 0.000 0.515 152 L N -0.924 120.390 121.223 0.151 0.000 2.056 152 L HA -0.214 4.126 4.340 0.000 0.000 0.207 152 L C 1.965 178.859 176.870 0.041 0.000 1.078 152 L CA 1.110 55.995 54.840 0.075 0.000 0.749 152 L CB -0.538 41.541 42.059 0.035 0.000 0.901 152 L HN 0.222 nan 8.230 nan 0.000 0.433 153 L N -0.780 120.442 121.223 -0.001 0.000 2.554 153 L HA -0.037 4.303 4.340 0.000 0.000 0.226 153 L C 0.253 177.145 176.870 0.038 0.000 1.137 153 L CA 0.049 54.888 54.840 -0.001 0.000 0.863 153 L CB -0.406 41.614 42.059 -0.065 0.000 0.985 153 L HN 0.287 nan 8.230 nan 0.000 0.451 154 D N 1.182 121.618 120.400 0.059 0.000 2.705 154 D HA -0.172 4.468 4.640 0.000 0.000 0.240 154 D C -0.239 176.086 176.300 0.043 0.000 1.137 154 D CA 0.658 54.694 54.000 0.061 0.000 0.677 154 D CB -0.228 40.607 40.800 0.057 0.000 1.049 154 D HN 0.269 nan 8.370 nan 0.000 0.427 155 E N -0.068 120.160 120.200 0.046 0.000 2.367 155 E HA 0.496 4.847 4.350 0.000 0.000 0.273 155 E C -2.417 174.145 176.600 -0.063 0.000 0.903 155 E CA -1.771 54.648 56.400 0.032 0.000 0.764 155 E CB 1.469 31.241 29.700 0.120 0.000 1.252 155 E HN 0.035 nan 8.360 nan 0.000 0.446 156 P HA 0.055 nan 4.420 nan 0.000 0.271 156 P C -0.425 176.541 177.300 -0.557 0.000 1.218 156 P CA -0.191 62.759 63.100 -0.249 0.000 0.780 156 P CB 0.120 31.711 31.700 -0.181 0.000 0.901 157 Y N 2.772 122.704 120.300 -0.614 0.000 2.811 157 Y HA 0.022 4.572 4.550 0.000 0.000 0.334 157 Y C 0.623 176.028 175.900 -0.824 0.000 1.247 157 Y CA 0.781 58.398 58.100 -0.804 0.000 1.526 157 Y CB 0.352 38.588 38.460 -0.373 0.000 1.284 157 Y HN 0.253 nan 8.280 nan 0.000 0.586 158 K N 5.026 124.367 120.400 -1.765 0.000 2.541 158 K HA 0.615 4.935 4.320 0.000 0.000 0.250 158 K C -0.384 175.752 176.600 -0.773 0.000 0.950 158 K CA -0.167 55.561 56.287 -0.932 0.000 0.805 158 K CB 1.368 33.453 32.500 -0.692 0.000 1.166 158 K HN 0.713 nan 8.250 nan 0.000 0.430 159 A N 2.748 125.334 122.820 -0.390 0.000 2.123 159 A HA 0.085 4.405 4.320 0.000 0.000 0.214 159 A C 0.787 178.347 177.584 -0.040 0.000 1.152 159 A CA 1.441 53.394 52.037 -0.140 0.000 0.728 159 A CB -0.285 18.766 19.000 0.085 0.000 0.814 159 A HN 0.831 nan 8.150 nan 0.000 0.464 160 D N 0.171 120.543 120.400 -0.048 0.000 2.683 160 D HA 0.570 5.210 4.640 0.000 0.000 0.309 160 D C -0.252 176.035 176.300 -0.021 0.000 1.238 160 D CA -0.090 53.906 54.000 -0.007 0.000 0.936 160 D CB 0.164 40.967 40.800 0.005 0.000 1.001 160 D HN 0.213 nan 8.370 nan 0.000 0.505 161 S N 0.258 115.963 115.700 0.009 0.000 2.585 161 S HA 0.641 5.111 4.470 0.000 0.000 0.277 161 S C 1.024 175.594 174.600 -0.051 0.000 1.241 161 S CA -0.418 57.793 58.200 0.018 0.000 1.041 161 S CB 1.537 64.838 63.200 0.168 0.000 0.987 161 S HN 0.774 nan 8.310 nan 0.000 0.512 162 T N -0.076 114.421 114.554 -0.095 0.000 2.816 162 T HA 0.221 4.571 4.350 0.000 0.000 0.282 162 T C 0.574 175.191 174.700 -0.139 0.000 0.993 162 T CA -0.568 61.470 62.100 -0.104 0.000 0.994 162 T CB 0.339 69.141 68.868 -0.111 0.000 1.025 162 T HN 0.373 nan 8.240 nan 0.000 0.529 163 D N 0.224 120.586 120.400 -0.063 0.000 2.116 163 D HA -0.109 4.531 4.640 0.000 0.000 0.193 163 D C 2.200 178.409 176.300 -0.151 0.000 0.998 163 D CA 1.495 55.479 54.000 -0.027 0.000 0.836 163 D CB -0.586 40.272 40.800 0.096 0.000 0.951 163 D HN 0.692 nan 8.370 nan 0.000 0.449 164 E N 0.350 120.453 120.200 -0.161 0.000 2.097 164 E HA -0.218 4.132 4.350 0.000 0.000 0.196 164 E C 1.940 178.358 176.600 -0.303 0.000 1.000 164 E CA 1.551 57.821 56.400 -0.217 0.000 0.804 164 E CB -0.226 29.370 29.700 -0.174 0.000 0.740 164 E HN 0.519 nan 8.360 nan 0.000 0.454 165 E N -0.397 119.598 120.200 -0.342 0.000 2.107 165 E HA -0.069 4.281 4.350 0.000 0.000 0.191 165 E C 2.383 178.462 176.600 -0.869 0.000 0.982 165 E CA 1.167 57.222 56.400 -0.574 0.000 0.809 165 E CB -0.188 29.227 29.700 -0.476 0.000 0.756 165 E HN 0.350 nan 8.360 nan 0.000 0.459 166 L N 1.129 122.025 121.223 -0.544 0.000 2.083 166 L HA -0.188 4.152 4.340 0.000 0.000 0.209 166 L C 2.297 179.006 176.870 -0.268 0.000 1.083 166 L CA 1.272 55.867 54.840 -0.408 0.000 0.752 166 L CB -0.246 41.399 42.059 -0.689 0.000 0.899 166 L HN 0.002 nan 8.230 nan 0.000 0.433 167 K N -0.542 119.699 120.400 -0.264 0.000 2.063 167 K HA -0.202 4.118 4.320 0.000 0.000 0.208 167 K C 2.172 178.664 176.600 -0.180 0.000 1.048 167 K CA 1.143 57.305 56.287 -0.209 0.000 0.928 167 K CB -0.122 32.064 32.500 -0.524 0.000 0.713 167 K HN 0.151 nan 8.250 nan 0.000 0.442 168 E N 0.314 120.333 120.200 -0.301 0.000 2.077 168 E HA -0.164 4.187 4.350 0.000 0.000 0.193 168 E C 2.028 178.536 176.600 -0.154 0.000 0.989 168 E CA 1.422 57.670 56.400 -0.253 0.000 0.800 168 E CB -0.117 29.396 29.700 -0.312 0.000 0.746 168 E HN 0.315 nan 8.360 nan 0.000 0.452 169 Y N 0.661 120.888 120.300 -0.123 0.000 2.181 169 Y HA -0.140 4.410 4.550 0.000 0.000 0.288 169 Y C 2.504 178.344 175.900 -0.100 0.000 1.146 169 Y CA 0.649 58.669 58.100 -0.134 0.000 1.164 169 Y CB -0.918 37.413 38.460 -0.216 0.000 0.982 169 Y HN -0.002 nan 8.280 nan 0.000 0.515 170 L N -0.437 120.835 121.223 0.082 0.000 2.012 170 L HA -0.263 4.077 4.340 0.000 0.000 0.210 170 L C 2.652 179.492 176.870 -0.050 0.000 1.073 170 L CA 1.503 56.383 54.840 0.066 0.000 0.748 170 L CB -0.513 41.638 42.059 0.153 0.000 0.891 170 L HN 0.125 nan 8.230 nan 0.000 0.431 171 R N -0.141 120.256 120.500 -0.171 0.000 2.080 171 R HA -0.183 4.157 4.340 0.000 0.000 0.236 171 R C 2.314 178.573 176.300 -0.069 0.000 1.137 171 R CA 1.458 57.418 56.100 -0.233 0.000 0.943 171 R CB -0.587 29.602 30.300 -0.185 0.000 0.846 171 R HN 0.329 nan 8.270 nan 0.000 0.431 172 L N 0.680 121.889 121.223 -0.023 0.000 2.042 172 L HA -0.217 4.123 4.340 0.000 0.000 0.210 172 L C 2.479 179.362 176.870 0.022 0.000 1.076 172 L CA 1.252 56.099 54.840 0.011 0.000 0.749 172 L CB -0.411 41.672 42.059 0.041 0.000 0.893 172 L HN 0.251 nan 8.230 nan 0.000 0.432 173 L N -1.230 120.010 121.223 0.029 0.000 2.093 173 L HA -0.206 4.134 4.340 0.000 0.000 0.208 173 L C 2.809 179.711 176.870 0.052 0.000 1.085 173 L CA 1.259 56.120 54.840 0.035 0.000 0.755 173 L CB -0.470 41.610 42.059 0.034 0.000 0.904 173 L HN 0.244 nan 8.230 nan 0.000 0.435 174 S N -0.365 115.379 115.700 0.073 0.000 2.402 174 S HA -0.185 4.285 4.470 0.000 0.000 0.229 174 S C 1.539 176.186 174.600 0.079 0.000 1.021 174 S CA 1.274 59.543 58.200 0.115 0.000 0.974 174 S CB -0.210 63.136 63.200 0.242 0.000 0.800 174 S HN 0.383 nan 8.310 nan 0.000 0.484 175 D N 1.085 121.517 120.400 0.052 0.000 2.265 175 D HA -0.049 4.591 4.640 0.000 0.000 0.208 175 D C 1.695 178.014 176.300 0.033 0.000 0.977 175 D CA 0.943 54.966 54.000 0.039 0.000 0.871 175 D CB -0.160 40.654 40.800 0.025 0.000 0.925 175 D HN 0.462 nan 8.370 nan 0.000 0.485 176 K N -1.012 119.407 120.400 0.031 0.000 2.459 176 K HA 0.162 4.483 4.320 0.000 0.000 0.193 176 K C 1.345 177.953 176.600 0.013 0.000 1.030 176 K CA 0.533 56.833 56.287 0.022 0.000 1.026 176 K CB 0.790 33.302 32.500 0.021 0.000 0.809 176 K HN 0.202 nan 8.250 nan 0.000 0.504 177 G N 0.218 109.030 108.800 0.021 0.000 4.455 177 G HA2 -0.094 3.866 3.960 0.000 0.000 0.182 177 G HA3 -0.094 3.866 3.960 0.000 0.000 0.182 177 G C -2.520 172.392 174.900 0.021 0.000 1.631 177 G CA -0.787 44.320 45.100 0.011 0.000 0.878 177 G HN 0.010 nan 8.290 nan 0.000 0.295 178 P HA 0.257 nan 4.420 nan 0.000 0.271 178 P C 0.448 177.773 177.300 0.041 0.000 1.220 178 P CA 0.137 63.255 63.100 0.031 0.000 0.768 178 P CB 1.415 33.140 31.700 0.042 0.000 0.848 179 Q N 2.570 122.377 119.800 0.012 0.000 2.167 179 Q HA -0.021 4.319 4.340 0.000 0.000 0.202 179 Q C -0.261 175.714 176.000 -0.041 0.000 0.970 179 Q CA 1.202 56.997 55.803 -0.015 0.000 0.855 179 Q CB 0.252 28.968 28.738 -0.037 0.000 0.911 179 Q HN 0.241 nan 8.270 nan 0.000 0.438 180 V N 1.347 121.254 119.914 -0.012 0.000 2.487 180 V HA 0.383 4.503 4.120 0.000 0.000 0.298 180 V C -0.767 175.365 176.094 0.062 0.000 1.028 180 V CA -0.715 61.583 62.300 -0.003 0.000 0.860 180 V CB 1.903 33.712 31.823 -0.023 0.000 0.991 180 V HN -0.045 nan 8.190 nan 0.000 0.427 181 V N 6.339 126.323 119.914 0.117 0.000 2.588 181 V HA 0.581 4.701 4.120 0.000 0.000 0.304 181 V C -0.474 175.720 176.094 0.166 0.000 1.042 181 V CA -0.436 61.947 62.300 0.140 0.000 0.877 181 V CB 1.986 33.905 31.823 0.160 0.000 0.996 181 V HN 0.706 nan 8.190 nan 0.000 0.425 182 I N 5.474 126.140 120.570 0.160 0.000 2.436 182 I HA 0.527 4.697 4.170 0.000 0.000 0.289 182 I C -0.760 175.438 176.117 0.135 0.000 1.010 182 I CA -0.430 60.984 61.300 0.191 0.000 1.098 182 I CB 2.089 40.255 38.000 0.275 0.000 1.266 182 I HN 0.421 nan 8.210 nan 0.000 0.434 183 I N 5.465 126.112 120.570 0.129 0.000 2.330 183 I HA 0.299 4.469 4.170 0.000 0.000 0.289 183 I C 0.538 176.674 176.117 0.032 0.000 1.001 183 I CA -0.320 61.018 61.300 0.064 0.000 1.193 183 I CB 1.781 39.809 38.000 0.046 0.000 1.345 183 I HN 0.612 nan 8.210 nan 0.000 0.461 184 T N 0.718 115.231 114.554 -0.069 0.000 2.923 184 T HA 0.401 4.751 4.350 0.000 0.000 0.281 184 T C 0.525 175.202 174.700 -0.038 0.000 0.995 184 T CA -0.515 61.493 62.100 -0.154 0.000 0.985 184 T CB 1.510 70.148 68.868 -0.382 0.000 1.114 184 T HN 0.621 nan 8.240 nan 0.000 0.548 185 S N -1.160 114.517 115.700 -0.038 0.000 3.698 185 S HA -0.109 4.361 4.470 0.000 0.000 0.338 185 S C 0.139 174.776 174.600 0.062 0.000 1.089 185 S CA 0.342 58.553 58.200 0.017 0.000 0.991 185 S CB -2.529 60.703 63.200 0.053 0.000 0.909 185 S HN 0.942 nan 8.310 nan 0.000 0.485 186 V N 2.171 122.132 119.914 0.079 0.000 2.461 186 V HA 0.299 4.419 4.120 0.000 0.000 0.275 186 V C -1.640 174.516 176.094 0.104 0.000 1.047 186 V CA -1.741 60.632 62.300 0.121 0.000 0.955 186 V CB 0.673 32.630 31.823 0.223 0.000 0.988 186 V HN 0.085 nan 8.190 nan 0.000 0.471 187 P HA 0.139 nan 4.420 nan 0.000 0.269 187 P C -0.693 176.666 177.300 0.097 0.000 1.215 187 P CA -0.033 63.117 63.100 0.082 0.000 0.780 187 P CB 0.555 32.313 31.700 0.097 0.000 0.898 188 V N 2.448 122.402 119.914 0.067 0.000 2.384 188 V HA 0.160 4.280 4.120 0.000 0.000 0.287 188 V C 0.221 176.377 176.094 0.104 0.000 1.020 188 V CA -0.604 61.746 62.300 0.083 0.000 0.850 188 V CB 0.513 32.346 31.823 0.018 0.000 0.987 188 V HN 0.560 nan 8.190 nan 0.000 0.436 189 H N 4.522 123.619 119.070 0.045 0.000 3.125 189 H HA 0.073 4.629 4.556 0.000 0.000 0.310 189 H C 0.655 176.005 175.328 0.037 0.000 0.980 189 H CA 1.391 57.463 56.048 0.039 0.000 1.422 189 H CB 0.073 29.858 29.762 0.039 0.000 1.432 189 H HN 0.834 nan 8.280 nan 0.000 0.577 190 D N 2.758 122.913 120.400 -0.407 0.000 3.059 190 D HA -0.207 4.433 4.640 0.000 0.000 0.220 190 D C -0.695 175.560 176.300 -0.075 0.000 1.169 190 D CA 1.548 55.384 54.000 -0.275 0.000 0.902 190 D CB -0.822 39.808 40.800 -0.283 0.000 1.116 190 D HN 0.806 nan 8.370 nan 0.000 0.417 191 E N -0.872 119.311 120.200 -0.028 0.000 2.761 191 E HA 0.145 4.495 4.350 0.000 0.000 0.266 191 E C -2.091 174.518 176.600 0.015 0.000 1.097 191 E CA -1.280 55.136 56.400 0.027 0.000 0.773 191 E CB 1.713 31.404 29.700 -0.013 0.000 1.453 191 E HN 0.019 nan 8.360 nan 0.000 0.388 192 P HA -0.112 nan 4.420 nan 0.000 0.245 192 P C 0.788 178.143 177.300 0.091 0.000 1.206 192 P CA 0.757 63.895 63.100 0.064 0.000 0.781 192 P CB 0.019 31.760 31.700 0.067 0.000 0.994 193 H N -0.910 118.163 119.070 0.005 0.000 2.526 193 H HA 0.356 4.912 4.556 0.000 0.000 0.274 193 H C -0.091 175.236 175.328 -0.000 0.000 0.999 193 H CA -0.130 55.924 56.048 0.009 0.000 1.157 193 H CB -0.003 29.772 29.762 0.023 0.000 1.407 193 H HN 0.045 nan 8.280 nan 0.000 0.568 194 K N 0.384 120.593 120.400 -0.318 0.000 2.395 194 K HA 0.431 4.751 4.320 0.000 0.000 0.247 194 K C -0.820 175.660 176.600 -0.201 0.000 0.973 194 K CA -0.849 55.236 56.287 -0.336 0.000 0.828 194 K CB 2.715 34.974 32.500 -0.401 0.000 1.272 194 K HN 0.008 nan 8.250 nan 0.000 0.439 195 T N -0.059 114.344 114.554 -0.252 0.000 2.907 195 T HA 0.495 4.845 4.350 0.000 0.000 0.292 195 T C -1.139 173.450 174.700 -0.186 0.000 1.043 195 T CA -0.460 61.514 62.100 -0.211 0.000 1.003 195 T CB 1.409 70.088 68.868 -0.316 0.000 1.084 195 T HN 0.472 nan 8.240 nan 0.000 0.483 196 S N 1.237 116.890 115.700 -0.078 0.000 2.568 196 S HA 0.780 5.250 4.470 0.000 0.000 0.293 196 S C -1.061 173.526 174.600 -0.022 0.000 1.089 196 S CA -0.646 57.511 58.200 -0.071 0.000 0.945 196 S CB 1.811 64.994 63.200 -0.028 0.000 1.077 196 S HN 0.605 nan 8.310 nan 0.000 0.485 197 V N 2.628 122.488 119.914 -0.090 0.000 2.604 197 V HA 0.533 4.653 4.120 0.000 0.000 0.305 197 V C -1.565 174.495 176.094 -0.056 0.000 1.043 197 V CA -0.591 61.706 62.300 -0.006 0.000 0.888 197 V CB 1.203 33.025 31.823 -0.002 0.000 0.995 197 V HN 0.844 nan 8.190 nan 0.000 0.429 198 Y N 2.018 122.346 120.300 0.046 0.000 2.485 198 Y HA 0.852 5.402 4.550 0.000 0.000 0.345 198 Y C 0.303 176.294 175.900 0.151 0.000 0.998 198 Y CA -0.533 57.622 58.100 0.092 0.000 1.059 198 Y CB 2.316 40.823 38.460 0.079 0.000 1.234 198 Y HN 0.792 nan 8.280 nan 0.000 0.461 199 A N 1.954 124.994 122.820 0.368 0.000 2.587 199 A HA 0.729 5.049 4.320 0.000 0.000 0.293 199 A C -2.539 175.268 177.584 0.371 0.000 1.087 199 A CA -0.705 51.534 52.037 0.336 0.000 0.692 199 A CB 1.543 20.718 19.000 0.292 0.000 1.291 199 A HN 0.659 nan 8.150 nan 0.000 0.407 200 Y N 1.644 122.004 120.300 0.099 0.000 2.457 200 Y HA 0.669 5.219 4.550 0.000 0.000 0.343 200 Y C -1.084 174.786 175.900 -0.051 0.000 0.994 200 Y CA -1.101 56.925 58.100 -0.123 0.000 1.031 200 Y CB 1.923 40.225 38.460 -0.263 0.000 1.246 200 Y HN 0.661 nan 8.280 nan 0.000 0.449 201 N N 5.040 123.227 118.700 -0.856 0.000 2.483 201 N HA 0.264 5.004 4.740 0.000 0.000 0.267 201 N C 0.487 175.383 175.510 -1.023 0.000 0.998 201 N CA -0.447 52.227 53.050 -0.627 0.000 0.918 201 N CB 1.373 39.735 38.487 -0.209 0.000 1.215 201 N HN 0.979 nan 8.380 nan 0.000 0.500 202 R N 2.137 122.170 120.500 -0.779 0.000 2.120 202 R HA -0.085 4.255 4.340 0.000 0.000 0.234 202 R C 0.037 176.201 176.300 -0.227 0.000 1.123 202 R CA 1.091 56.934 56.100 -0.429 0.000 0.975 202 R CB 0.177 30.439 30.300 -0.064 0.000 0.866 202 R HN 0.502 nan 8.270 nan 0.000 0.446 203 Q N -0.292 119.394 119.800 -0.190 0.000 2.324 203 Q HA 0.180 4.520 4.340 0.000 0.000 0.257 203 Q C 0.236 176.176 176.000 -0.100 0.000 1.080 203 Q CA 0.953 56.692 55.803 -0.106 0.000 0.907 203 Q CB 0.725 29.417 28.738 -0.076 0.000 1.274 203 Q HN 0.439 nan 8.270 nan 0.000 0.434 204 G N 4.258 113.017 108.800 -0.068 0.000 2.234 204 G HA2 -0.365 3.596 3.960 0.000 0.000 0.235 204 G HA3 -0.365 3.596 3.960 0.000 0.000 0.235 204 G C 0.417 175.281 174.900 -0.060 0.000 0.997 204 G CA 0.062 45.137 45.100 -0.042 0.000 0.623 204 G HN 1.055 nan 8.290 nan 0.000 0.514 205 N N -0.366 118.250 118.700 -0.140 0.000 2.738 205 N HA -0.182 4.559 4.740 0.000 0.000 0.249 205 N C 0.162 175.622 175.510 -0.084 0.000 1.047 205 N CA 1.749 54.751 53.050 -0.080 0.000 0.707 205 N CB -0.863 37.677 38.487 0.089 0.000 0.937 205 N HN 0.954 nan 8.380 nan 0.000 0.545 206 R N 0.544 120.882 120.500 -0.271 0.000 2.604 206 R HA 0.470 4.810 4.340 0.000 0.000 0.287 206 R C -0.810 175.225 176.300 -0.442 0.000 0.970 206 R CA -0.569 55.365 56.100 -0.277 0.000 0.946 206 R CB 0.976 31.134 30.300 -0.236 0.000 1.127 206 R HN 0.168 nan 8.270 nan 0.000 0.473 207 Y N 0.541 120.628 120.300 -0.356 0.000 2.393 207 Y HA 0.367 4.917 4.550 0.000 0.000 0.341 207 Y C -0.610 174.939 175.900 -0.585 0.000 0.988 207 Y CA -0.511 57.462 58.100 -0.212 0.000 1.078 207 Y CB 1.459 39.889 38.460 -0.050 0.000 1.203 207 Y HN 0.474 nan 8.280 nan 0.000 0.453 208 W N 2.295 123.676 121.300 0.134 0.000 2.864 208 W HA 0.702 5.362 4.660 0.000 0.000 0.343 208 W C -0.729 175.679 176.519 -0.186 0.000 1.109 208 W CA -1.040 56.280 57.345 -0.042 0.000 1.192 208 W CB 1.909 31.347 29.460 -0.037 0.000 1.426 208 W HN 0.195 nan 8.180 nan 0.000 0.529 209 K N 1.247 121.507 120.400 -0.234 0.000 2.464 209 K HA 0.769 5.089 4.320 0.000 0.000 0.253 209 K C -2.178 174.127 176.600 -0.492 0.000 0.933 209 K CA -0.813 55.123 56.287 -0.586 0.000 0.801 209 K CB 2.804 34.727 32.500 -0.962 0.000 1.271 209 K HN 0.425 nan 8.250 nan 0.000 0.430 210 V N 2.471 122.205 119.914 -0.300 0.000 2.760 210 V HA 0.526 4.646 4.120 0.000 0.000 0.309 210 V C -1.510 174.534 176.094 -0.083 0.000 1.077 210 V CA -0.200 62.047 62.300 -0.088 0.000 0.910 210 V CB 2.322 34.151 31.823 0.010 0.000 1.008 210 V HN 0.909 nan 8.190 nan 0.000 0.424 211 T N 5.553 120.110 114.554 0.005 0.000 2.797 211 T HA 0.554 4.904 4.350 0.000 0.000 0.279 211 T C -0.989 173.682 174.700 -0.048 0.000 0.991 211 T CA -0.256 61.822 62.100 -0.037 0.000 0.979 211 T CB 1.036 69.914 68.868 0.017 0.000 0.943 211 T HN 0.827 nan 8.240 nan 0.000 0.444 212 C N 5.817 125.024 119.300 -0.155 0.000 2.609 212 C HA 0.612 5.072 4.460 0.000 0.000 0.313 212 C C -2.336 172.516 174.990 -0.231 0.000 1.175 212 C CA -2.029 56.906 59.018 -0.139 0.000 1.434 212 C CB 1.861 29.532 27.740 -0.117 0.000 2.005 212 C HN 0.613 nan 8.230 nan 0.000 0.471 213 P HA 0.215 nan 4.420 nan 0.000 0.230 213 P C -1.390 176.027 177.300 0.195 0.000 1.791 213 P CA 0.484 63.591 63.100 0.012 0.000 1.020 213 P CB -0.657 31.135 31.700 0.153 0.000 1.977 214 Y N -0.680 119.645 120.300 0.043 0.000 2.624 214 Y HA 0.601 5.151 4.550 0.000 0.000 0.334 214 Y C -1.849 174.067 175.900 0.027 0.000 1.155 214 Y CA -1.783 56.366 58.100 0.081 0.000 1.046 214 Y CB 0.829 39.339 38.460 0.082 0.000 1.316 214 Y HN -0.174 nan 8.280 nan 0.000 0.457 215 L N 3.813 125.181 121.223 0.241 0.000 2.337 215 L HA 0.423 4.763 4.340 0.000 0.000 0.269 215 L C -1.854 175.139 176.870 0.206 0.000 1.018 215 L CA -1.811 53.031 54.840 0.004 0.000 0.876 215 L CB 1.901 43.698 42.059 -0.436 0.000 1.236 215 L HN 0.532 nan 8.230 nan 0.000 0.436 216 P HA -0.150 nan 4.420 nan 0.000 0.220 216 P C 1.295 178.762 177.300 0.278 0.000 1.148 216 P CA 0.886 64.217 63.100 0.384 0.000 0.803 216 P CB 0.465 32.368 31.700 0.338 0.000 0.782 217 A N -0.291 122.640 122.820 0.185 0.000 2.067 217 A HA -0.180 4.140 4.320 0.000 0.000 0.219 217 A C 1.990 179.690 177.584 0.193 0.000 1.158 217 A CA 0.984 53.123 52.037 0.169 0.000 0.661 217 A CB -1.803 17.285 19.000 0.147 0.000 0.801 217 A HN 0.312 nan 8.150 nan 0.000 0.452 218 H N -2.984 116.070 119.070 -0.027 0.000 2.521 218 H HA -0.048 4.508 4.556 0.000 0.000 0.286 218 H C -0.511 174.505 175.328 -0.520 0.000 1.034 218 H CA 0.567 56.440 56.048 -0.293 0.000 1.278 218 H CB 0.027 29.533 29.762 -0.426 0.000 1.386 218 H HN 0.607 nan 8.280 nan 0.000 0.567 219 Y N 0.085 120.491 120.300 0.177 0.000 2.526 219 Y HA 0.288 4.838 4.550 0.000 0.000 0.328 219 Y C -2.465 173.453 175.900 0.030 0.000 0.995 219 Y CA -3.282 54.879 58.100 0.103 0.000 1.304 219 Y CB 1.034 39.559 38.460 0.108 0.000 1.096 219 Y HN -0.081 nan 8.280 nan 0.000 0.499 220 P HA 0.074 nan 4.420 nan 0.000 0.264 220 P C 0.904 178.166 177.300 -0.064 0.000 1.183 220 P CA 1.520 64.518 63.100 -0.170 0.000 0.763 220 P CB 0.720 32.029 31.700 -0.651 0.000 0.807 221 G N 1.889 110.665 108.800 -0.040 0.000 2.157 221 G HA2 -0.294 3.666 3.960 0.000 0.000 0.248 221 G HA3 -0.294 3.666 3.960 0.000 0.000 0.248 221 G C 0.981 175.951 174.900 0.117 0.000 0.979 221 G CA 0.569 45.691 45.100 0.037 0.000 0.650 221 G HN 0.575 nan 8.290 nan 0.000 0.529 222 T N -1.756 112.885 114.554 0.144 0.000 2.962 222 T HA 0.196 4.546 4.350 0.000 0.000 0.270 222 T C 2.401 177.241 174.700 0.234 0.000 1.088 222 T CA 1.629 63.834 62.100 0.176 0.000 1.127 222 T CB -0.264 68.716 68.868 0.186 0.000 0.883 222 T HN 1.150 nan 8.240 nan 0.000 0.493 223 G N 1.596 110.530 108.800 0.224 0.000 2.408 223 G HA2 -0.137 3.823 3.960 0.000 0.000 0.217 223 G HA3 -0.137 3.823 3.960 0.000 0.000 0.217 223 G C 1.324 176.423 174.900 0.332 0.000 1.150 223 G CA 0.706 45.969 45.100 0.271 0.000 0.776 223 G HN 0.453 nan 8.290 nan 0.000 0.542 224 D N 0.381 120.944 120.400 0.271 0.000 2.144 224 D HA -0.063 4.577 4.640 0.000 0.000 0.200 224 D C 2.615 179.063 176.300 0.247 0.000 0.978 224 D CA 1.291 55.453 54.000 0.269 0.000 0.833 224 D CB -0.420 40.476 40.800 0.160 0.000 0.961 224 D HN 0.191 nan 8.370 nan 0.000 0.470 225 T N 0.818 115.506 114.554 0.224 0.000 2.737 225 T HA -0.128 4.222 4.350 0.000 0.000 0.265 225 T C 1.708 176.542 174.700 0.223 0.000 1.038 225 T CA 0.559 62.791 62.100 0.221 0.000 1.144 225 T CB -0.474 68.532 68.868 0.230 0.000 0.866 225 T HN 0.099 nan 8.240 nan 0.000 0.434 226 F N 2.135 122.166 119.950 0.136 0.000 2.065 226 F HA -0.209 4.318 4.527 0.000 0.000 0.298 226 F C 2.434 178.266 175.800 0.053 0.000 1.112 226 F CA 1.665 59.732 58.000 0.111 0.000 1.212 226 F CB -0.730 38.349 39.000 0.133 0.000 0.975 226 F HN 0.073 nan 8.300 nan 0.000 0.476 227 T N -0.796 113.871 114.554 0.188 0.000 2.904 227 T HA -0.125 4.225 4.350 0.000 0.000 0.267 227 T C 2.178 176.714 174.700 -0.274 0.000 1.059 227 T CA 1.369 63.458 62.100 -0.019 0.000 1.137 227 T CB -0.371 68.611 68.868 0.190 0.000 0.879 227 T HN 0.229 nan 8.240 nan 0.000 0.467 228 S N 0.986 116.649 115.700 -0.061 0.000 2.368 228 S HA -0.074 4.396 4.470 0.000 0.000 0.225 228 S C 2.312 176.799 174.600 -0.189 0.000 1.030 228 S CA 0.821 58.984 58.200 -0.062 0.000 0.999 228 S CB -0.404 62.853 63.200 0.095 0.000 0.844 228 S HN 0.292 nan 8.310 nan 0.000 0.459 229 V N 2.358 122.141 119.914 -0.218 0.000 2.358 229 V HA -0.117 4.003 4.120 0.000 0.000 0.246 229 V C 2.181 178.081 176.094 -0.323 0.000 1.047 229 V CA 1.084 63.215 62.300 -0.283 0.000 1.035 229 V CB -0.626 31.020 31.823 -0.295 0.000 0.658 229 V HN 0.423 nan 8.190 nan 0.000 0.452 230 I N 0.526 120.836 120.570 -0.434 0.000 2.163 230 I HA -0.242 3.928 4.170 0.000 0.000 0.243 230 I C 2.535 178.459 176.117 -0.322 0.000 1.085 230 I CA 2.108 63.160 61.300 -0.414 0.000 1.347 230 I CB -1.547 36.162 38.000 -0.485 0.000 1.044 230 I HN 0.349 nan 8.210 nan 0.000 0.408 231 T N 0.725 115.059 114.554 -0.366 0.000 2.708 231 T HA -0.101 4.250 4.350 0.000 0.000 0.266 231 T C 1.943 176.438 174.700 -0.342 0.000 1.037 231 T CA 1.559 63.437 62.100 -0.370 0.000 1.146 231 T CB -0.777 67.797 68.868 -0.490 0.000 0.865 231 T HN 0.531 nan 8.240 nan 0.000 0.435 232 G N 0.646 109.275 108.800 -0.286 0.000 2.418 232 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 232 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 232 G C 1.882 176.737 174.900 -0.075 0.000 1.158 232 G CA 1.330 46.322 45.100 -0.180 0.000 0.771 232 G HN 0.540 nan 8.290 nan 0.000 0.545 233 S N -0.296 115.326 115.700 -0.129 0.000 2.355 233 S HA 0.084 4.554 4.470 0.000 0.000 0.222 233 S C 1.535 176.074 174.600 -0.102 0.000 1.031 233 S CA 0.124 58.261 58.200 -0.106 0.000 0.993 233 S CB -0.346 62.762 63.200 -0.153 0.000 0.859 233 S HN 0.244 nan 8.310 nan 0.000 0.453 237 G N 1.376 110.176 108.800 -0.000 0.000 2.141 237 G HA2 -0.196 3.764 3.960 0.000 0.000 0.242 237 G HA3 -0.196 3.764 3.960 0.000 0.000 0.242 237 G C -0.364 174.511 174.900 -0.041 0.000 0.982 237 G CA 0.222 45.310 45.100 -0.021 0.000 0.662 237 G HN 0.223 nan 8.290 nan 0.000 0.527 238 D N 1.064 121.431 120.400 -0.056 0.000 2.362 238 D HA 0.481 5.121 4.640 0.000 0.000 0.242 238 D C 1.303 177.544 176.300 -0.099 0.000 1.132 238 D CA 0.649 54.602 54.000 -0.078 0.000 0.907 238 D CB 1.239 41.983 40.800 -0.093 0.000 1.195 238 D HN 0.565 nan 8.370 nan 0.000 0.429 239 S N 0.828 116.459 115.700 -0.114 0.000 2.589 239 S HA -0.001 4.469 4.470 0.000 0.000 0.265 239 S C 1.179 175.651 174.600 -0.213 0.000 1.342 239 S CA -0.722 57.390 58.200 -0.146 0.000 1.005 239 S CB 0.681 63.786 63.200 -0.158 0.000 0.909 239 S HN 0.415 nan 8.310 nan 0.000 0.555 240 L N 1.594 122.668 121.223 -0.249 0.000 2.012 240 L HA 0.177 4.517 4.340 0.000 0.000 0.210 240 L C -1.658 174.932 176.870 -0.466 0.000 1.073 240 L CA 1.492 56.152 54.840 -0.300 0.000 0.748 240 L CB -1.646 40.265 42.059 -0.247 0.000 0.891 240 L HN 0.573 nan 8.230 nan 0.000 0.431 244 L N 0.880 122.008 121.223 -0.159 0.000 2.043 244 L HA -0.211 4.129 4.340 0.000 0.000 0.212 244 L C 2.037 178.914 176.870 0.011 0.000 1.075 244 L CA 1.995 56.810 54.840 -0.042 0.000 0.752 244 L CB -0.575 41.469 42.059 -0.025 0.000 0.891 244 L HN 0.437 nan 8.230 nan 0.000 0.432 245 D N -0.177 120.203 120.400 -0.034 0.000 2.097 245 D HA -0.136 4.504 4.640 0.000 0.000 0.197 245 D C 2.360 178.672 176.300 0.019 0.000 0.984 245 D CA 1.086 55.092 54.000 0.009 0.000 0.826 245 D CB -0.070 40.721 40.800 -0.016 0.000 0.973 245 D HN 0.299 nan 8.370 nan 0.000 0.460 246 R N 0.817 121.298 120.500 -0.032 0.000 2.083 246 R HA -0.084 4.256 4.340 0.000 0.000 0.237 246 R C 2.366 178.666 176.300 -0.001 0.000 1.137 246 R CA 1.307 57.388 56.100 -0.032 0.000 0.951 246 R CB -0.301 29.944 30.300 -0.092 0.000 0.851 246 R HN 0.079 nan 8.270 nan 0.000 0.434 247 A N 0.875 123.659 122.820 -0.061 0.000 1.877 247 A HA -0.177 4.143 4.320 0.000 0.000 0.216 247 A C 2.333 180.035 177.584 0.196 0.000 1.186 247 A CA 2.110 54.117 52.037 -0.049 0.000 0.620 247 A CB -0.971 17.748 19.000 -0.468 0.000 0.822 247 A HN 0.529 nan 8.150 nan 0.000 0.443 248 T N -2.187 112.523 114.554 0.259 0.000 2.821 248 T HA -0.165 4.185 4.350 0.000 0.000 0.267 248 T C 1.888 176.735 174.700 0.246 0.000 1.046 248 T CA 1.477 63.796 62.100 0.366 0.000 1.139 248 T CB -0.426 68.661 68.868 0.364 0.000 0.871 248 T HN 0.583 nan 8.240 nan 0.000 0.454 249 Q N -0.327 119.575 119.800 0.170 0.000 2.119 249 Q HA 0.061 4.401 4.340 0.000 0.000 0.201 249 Q C 1.965 178.016 176.000 0.085 0.000 0.972 249 Q CA 1.166 57.038 55.803 0.115 0.000 0.847 249 Q CB -0.322 28.472 28.738 0.095 0.000 0.903 249 Q HN 0.564 nan 8.270 nan 0.000 0.433 250 F N 1.235 121.162 119.950 -0.040 0.000 2.102 250 F HA -0.175 4.352 4.527 0.000 0.000 0.298 250 F C 1.846 177.568 175.800 -0.130 0.000 1.105 250 F CA 1.209 59.164 58.000 -0.074 0.000 1.239 250 F CB -0.126 38.836 39.000 -0.064 0.000 0.991 250 F HN -0.055 nan 8.300 nan 0.000 0.474 251 I N -0.416 120.082 120.570 -0.120 0.000 2.226 251 I HA -0.276 3.894 4.170 0.000 0.000 0.245 251 I C 2.318 178.066 176.117 -0.616 0.000 1.100 251 I CA 0.905 61.971 61.300 -0.390 0.000 1.374 251 I CB -0.561 37.236 38.000 -0.337 0.000 1.057 251 I HN 0.221 nan 8.210 nan 0.000 0.413 252 L N 0.674 121.602 121.223 -0.492 0.000 2.042 252 L HA -0.262 4.078 4.340 0.000 0.000 0.210 252 L C 2.497 179.158 176.870 -0.348 0.000 1.076 252 L CA 1.916 56.537 54.840 -0.366 0.000 0.749 252 L CB -0.734 41.308 42.059 -0.029 0.000 0.893 252 L HN 0.259 nan 8.230 nan 0.000 0.432 253 Q N -0.844 118.767 119.800 -0.315 0.000 2.084 253 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 253 Q C 2.106 177.841 176.000 -0.441 0.000 0.978 253 Q CA 1.403 57.012 55.803 -0.323 0.000 0.844 253 Q CB -0.621 27.964 28.738 -0.254 0.000 0.898 253 Q HN 0.693 nan 8.270 nan 0.000 0.426 254 G N 0.843 109.302 108.800 -0.568 0.000 2.432 254 G HA2 -0.216 3.744 3.960 0.000 0.000 0.219 254 G HA3 -0.216 3.744 3.960 0.000 0.000 0.219 254 G C 1.394 175.938 174.900 -0.594 0.000 1.135 254 G CA 0.593 45.349 45.100 -0.572 0.000 0.767 254 G HN 0.207 nan 8.290 nan 0.000 0.550 255 I N -0.147 120.019 120.570 -0.673 0.000 2.193 255 I HA -0.067 4.104 4.170 0.000 0.000 0.240 255 I C 2.992 178.502 176.117 -1.010 0.000 1.084 255 I CA 0.667 61.478 61.300 -0.814 0.000 1.365 255 I CB -0.177 37.418 38.000 -0.675 0.000 1.064 255 I HN 0.046 nan 8.210 nan 0.000 0.410 256 R N 0.927 120.826 120.500 -1.001 0.000 2.127 256 R HA -0.143 4.197 4.340 0.000 0.000 0.238 256 R C 2.338 178.139 176.300 -0.831 0.000 1.134 256 R CA 1.376 56.677 56.100 -1.331 0.000 0.975 256 R CB -0.522 29.405 30.300 -0.621 0.000 0.865 256 R HN 0.362 nan 8.270 nan 0.000 0.447 257 A N 0.950 123.450 122.820 -0.534 0.000 2.076 257 A HA -0.155 4.165 4.320 0.000 0.000 0.220 257 A C 2.113 179.549 177.584 -0.247 0.000 1.160 257 A CA 1.873 53.727 52.037 -0.305 0.000 0.653 257 A CB -0.666 18.179 19.000 -0.258 0.000 0.801 257 A HN 0.498 nan 8.150 nan 0.000 0.455 258 T N -3.524 110.755 114.554 -0.458 0.000 3.129 258 T HA 0.268 4.618 4.350 0.000 0.000 0.251 258 T C 0.149 174.741 174.700 -0.179 0.000 1.117 258 T CA -0.327 61.453 62.100 -0.533 0.000 1.034 258 T CB -0.515 67.787 68.868 -0.943 0.000 0.968 258 T HN 0.050 nan 8.240 nan 0.000 0.526 259 F N 1.718 121.600 119.950 -0.113 0.000 2.389 259 F HA 0.596 5.123 4.527 0.000 0.000 0.337 259 F C 1.739 177.590 175.800 0.085 0.000 1.112 259 F CA -0.808 57.166 58.000 -0.044 0.000 1.192 259 F CB 0.428 39.427 39.000 -0.001 0.000 1.185 259 F HN 0.272 nan 8.300 nan 0.000 0.552 260 G N 1.779 110.729 108.800 0.250 0.000 2.141 260 G HA2 -0.205 3.755 3.960 0.000 0.000 0.231 260 G HA3 -0.205 3.755 3.960 0.000 0.000 0.231 260 G C -0.646 174.470 174.900 0.360 0.000 0.984 260 G CA 0.147 45.398 45.100 0.251 0.000 0.660 260 G HN 1.067 nan 8.290 nan 0.000 0.525 261 Y N -2.520 117.853 120.300 0.122 0.000 2.689 261 Y HA 0.747 5.297 4.550 0.000 0.000 0.333 261 Y C -0.472 175.525 175.900 0.161 0.000 1.208 261 Y CA -2.035 56.135 58.100 0.118 0.000 1.055 261 Y CB 0.481 39.007 38.460 0.110 0.000 1.304 261 Y HN 0.049 nan 8.280 nan 0.000 0.455 262 E N 1.404 121.692 120.200 0.146 0.000 2.265 262 E HA 0.140 4.490 4.350 0.000 0.000 0.272 262 E C -1.876 174.741 176.600 0.029 0.000 1.067 262 E CA 0.012 56.448 56.400 0.060 0.000 0.900 262 E CB 0.594 30.349 29.700 0.093 0.000 1.017 262 E HN 0.582 nan 8.360 nan 0.000 0.431 263 Y N 2.635 122.822 120.300 -0.189 0.000 2.442 263 Y HA 0.149 4.699 4.550 0.000 0.000 0.344 263 Y C -0.834 175.045 175.900 -0.036 0.000 0.976 263 Y CA -1.251 56.745 58.100 -0.172 0.000 1.040 263 Y CB 1.503 39.748 38.460 -0.357 0.000 1.228 263 Y HN 0.313 nan 8.280 nan 0.000 0.451 264 D N 4.238 124.311 120.400 -0.543 0.000 2.441 264 D HA 0.123 4.763 4.640 0.000 0.000 0.221 264 D C 0.200 176.261 176.300 -0.398 0.000 1.156 264 D CA 0.112 53.906 54.000 -0.344 0.000 0.896 264 D CB 0.361 41.023 40.800 -0.230 0.000 1.028 264 D HN 0.632 nan 8.370 nan 0.000 0.509 265 N N 2.721 121.383 118.700 -0.064 0.000 2.430 265 N HA -0.134 4.606 4.740 0.000 0.000 0.186 265 N C 1.298 176.842 175.510 0.057 0.000 1.032 265 N CA 0.551 53.687 53.050 0.144 0.000 0.893 265 N CB -0.002 38.415 38.487 -0.117 0.000 0.957 265 N HN 0.481 nan 8.380 nan 0.000 0.442 266 R N 0.703 121.152 120.500 -0.085 0.000 2.237 266 R HA -0.001 4.339 4.340 0.000 0.000 0.219 266 R C 1.350 177.708 176.300 0.096 0.000 1.080 266 R CA 0.652 56.684 56.100 -0.113 0.000 0.995 266 R CB -0.040 29.968 30.300 -0.486 0.000 0.875 266 R HN 0.440 nan 8.270 nan 0.000 0.462 267 E N 0.197 120.446 120.200 0.081 0.000 2.418 267 E HA 0.039 4.390 4.350 0.000 0.000 0.197 267 E C 0.702 177.458 176.600 0.261 0.000 1.026 267 E CA 0.338 56.836 56.400 0.163 0.000 0.862 267 E CB 0.245 29.950 29.700 0.009 0.000 0.799 267 E HN 0.418 nan 8.360 nan 0.000 0.518 268 G N 1.625 110.625 108.800 0.335 0.000 2.631 268 G HA2 -0.231 3.729 3.960 0.000 0.000 0.504 268 G HA3 -0.231 3.729 3.960 0.000 0.000 0.504 268 G C -0.000 175.083 174.900 0.306 0.000 1.306 268 G CA -0.500 44.794 45.100 0.323 0.000 0.897 268 G HN 0.292 nan 8.290 nan 0.000 0.520 269 I N -1.596 119.012 120.570 0.064 0.000 2.948 269 I HA 0.435 4.605 4.170 0.000 0.000 0.290 269 I C 0.932 177.000 176.117 -0.080 0.000 1.226 269 I CA -0.458 60.739 61.300 -0.172 0.000 1.413 269 I CB 0.353 38.176 38.000 -0.294 0.000 1.352 269 I HN 0.508 nan 8.210 nan 0.000 0.597 270 L N 5.291 126.404 121.223 -0.184 0.000 2.391 270 L HA 0.048 4.389 4.340 0.000 0.000 0.249 270 L C 1.175 177.980 176.870 -0.108 0.000 1.308 270 L CA -0.281 54.505 54.840 -0.090 0.000 1.209 270 L CB 0.417 42.409 42.059 -0.113 0.000 1.401 270 L HN 0.774 nan 8.230 nan 0.000 0.416 271 L N 1.482 122.671 121.223 -0.056 0.000 1.997 271 L HA -0.243 4.097 4.340 0.000 0.000 0.216 271 L C 2.099 178.984 176.870 0.024 0.000 1.074 271 L CA 2.087 56.911 54.840 -0.027 0.000 0.763 271 L CB -0.091 42.003 42.059 0.059 0.000 0.890 271 L HN 0.429 nan 8.230 nan 0.000 0.434 272 E N -0.782 119.445 120.200 0.045 0.000 2.268 272 E HA -0.207 4.143 4.350 0.000 0.000 0.195 272 E C 2.067 178.711 176.600 0.073 0.000 0.995 272 E CA 0.897 57.340 56.400 0.071 0.000 0.836 272 E CB -0.159 29.583 29.700 0.070 0.000 0.763 272 E HN 0.332 nan 8.360 nan 0.000 0.491 273 K N 0.113 120.527 120.400 0.023 0.000 2.296 273 K HA -0.029 4.291 4.320 0.000 0.000 0.200 273 K C 1.338 177.940 176.600 0.003 0.000 1.048 273 K CA 0.835 57.126 56.287 0.007 0.000 0.966 273 K CB 0.443 32.922 32.500 -0.035 0.000 0.754 273 K HN 0.182 nan 8.250 nan 0.000 0.466 274 V N -2.059 117.839 119.914 -0.027 0.000 3.477 274 V HA 0.205 4.325 4.120 0.000 0.000 0.297 274 V C 1.387 177.593 176.094 0.187 0.000 1.433 274 V CA -0.227 62.057 62.300 -0.027 0.000 1.052 274 V CB 0.030 31.684 31.823 -0.282 0.000 0.895 274 V HN 0.030 nan 8.190 nan 0.000 0.438 275 L N 1.204 122.555 121.223 0.214 0.000 2.079 275 L HA -0.078 4.262 4.340 0.000 0.000 0.210 275 L C 2.520 179.406 176.870 0.026 0.000 1.081 275 L CA 2.140 57.108 54.840 0.214 0.000 0.752 275 L CB -1.056 41.021 42.059 0.030 0.000 0.896 275 L HN 0.481 nan 8.230 nan 0.000 0.433 276 H N -0.721 118.410 119.070 0.101 0.000 2.563 276 H HA 0.069 4.625 4.556 0.000 0.000 0.272 276 H C 0.893 176.258 175.328 0.061 0.000 1.005 276 H CA 0.637 56.718 56.048 0.055 0.000 1.171 276 H CB -0.060 29.719 29.762 0.028 0.000 1.351 276 H HN 0.491 nan 8.280 nan 0.000 0.602 277 N N 0.582 119.393 118.700 0.185 0.000 2.336 277 N HA -0.000 4.740 4.740 0.000 0.000 0.189 277 N C 1.835 177.416 175.510 0.118 0.000 1.113 277 N CA -0.012 53.128 53.050 0.149 0.000 0.858 277 N CB 0.327 38.904 38.487 0.150 0.000 0.970 277 N HN 0.351 nan 8.380 nan 0.000 0.471 278 L N 0.254 121.502 121.223 0.042 0.000 2.261 278 L HA -0.115 4.225 4.340 0.000 0.000 0.216 278 L C 0.756 177.575 176.870 -0.085 0.000 1.114 278 L CA 1.033 55.791 54.840 -0.135 0.000 0.777 278 L CB -0.154 41.714 42.059 -0.318 0.000 0.910 278 L HN 0.037 nan 8.230 nan 0.000 0.440 282 I N 0.905 121.476 120.570 0.002 0.000 2.608 282 I HA 0.587 4.757 4.170 0.000 0.000 0.295 282 I C -0.309 175.813 176.117 0.009 0.000 1.049 282 I CA -0.354 60.950 61.300 0.007 0.000 1.063 282 I CB 2.196 40.196 38.000 0.000 0.000 1.248 282 I HN 0.485 nan 8.210 nan 0.000 0.424 286 S N 0.896 116.685 115.700 0.148 0.000 2.560 286 S HA 0.518 4.988 4.470 0.000 0.000 0.284 286 S C -0.257 174.570 174.600 0.378 0.000 1.327 286 S CA 0.615 58.920 58.200 0.175 0.000 1.055 286 S CB 0.011 63.223 63.200 0.020 0.000 0.868 286 S HN 1.468 nan 8.310 nan 0.000 0.506 287 Y N -1.412 119.060 120.300 0.285 0.000 2.562 287 Y HA 0.678 5.228 4.550 0.000 0.000 0.345 287 Y C -0.580 175.485 175.900 0.275 0.000 1.045 287 Y CA -1.528 56.751 58.100 0.298 0.000 1.028 287 Y CB 0.892 39.432 38.460 0.133 0.000 1.297 287 Y HN 0.754 nan 8.280 nan 0.000 0.463 288 E N 2.590 122.912 120.200 0.203 0.000 2.289 288 E HA 0.391 4.741 4.350 0.000 0.000 0.278 288 E C -1.398 175.142 176.600 -0.101 0.000 1.032 288 E CA -0.610 55.598 56.400 -0.321 0.000 0.854 288 E CB 0.716 30.115 29.700 -0.501 0.000 1.046 288 E HN 0.781 nan 8.360 nan 0.000 0.409 289 L N 6.551 127.677 121.223 -0.162 0.000 2.268 289 L HA 0.264 4.604 4.340 0.000 0.000 0.289 289 L C -0.077 176.748 176.870 -0.075 0.000 1.064 289 L CA -0.771 54.035 54.840 -0.057 0.000 0.824 289 L CB -0.090 41.943 42.059 -0.044 0.000 1.202 289 L HN 0.545 nan 8.230 nan 0.000 0.433 290 I N 0.000 120.540 120.570 -0.049 0.000 2.984 290 I HA 0.000 4.170 4.170 0.000 0.000 0.288 290 I CA 0.000 61.272 61.300 -0.047 0.000 1.566 290 I CB 0.000 37.983 38.000 -0.029 0.000 1.214 290 I HN 0.000 nan 8.210 nan 0.000 0.494