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_F 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 3.766 126.394 122.820 -0.320 0.000 2.539 3 A HA 0.730 5.050 4.320 -0.000 0.000 0.296 3 A C -1.743 175.620 177.584 -0.367 0.000 1.073 3 A CA -0.709 51.220 52.037 -0.181 0.000 0.700 3 A CB 1.748 20.682 19.000 -0.111 0.000 1.296 3 A HN 0.622 nan 8.150 nan 0.000 0.405 4 N N 1.005 119.645 118.700 -0.100 0.000 2.722 4 N HA 0.197 4.936 4.740 -0.000 0.000 0.242 4 N C -0.893 174.609 175.510 -0.013 0.000 1.398 4 N CA -0.335 52.685 53.050 -0.050 0.000 0.755 4 N CB 0.554 39.130 38.487 0.149 0.000 1.268 4 N HN 0.560 nan 8.380 nan 0.000 0.522 5 K N -0.097 120.281 120.400 -0.036 0.000 2.132 5 K HA 0.259 4.579 4.320 -0.000 0.000 0.240 5 K C 0.076 176.670 176.600 -0.009 0.000 1.036 5 K CA -0.457 55.818 56.287 -0.021 0.000 0.888 5 K CB 0.734 33.218 32.500 -0.027 0.000 1.071 5 K HN 0.044 nan 8.250 nan 0.000 0.502 6 V N 2.710 122.619 119.914 -0.009 0.000 2.415 6 V HA 0.031 4.151 4.120 -0.000 0.000 0.267 6 V C 0.621 176.748 176.094 0.055 0.000 1.042 6 V CA -0.166 62.134 62.300 -0.000 0.000 1.000 6 V CB -0.122 31.694 31.823 -0.012 0.000 1.015 6 V HN 0.491 nan 8.190 nan 0.000 0.478 7 K N 4.573 125.053 120.400 0.133 0.000 2.295 7 K HA 0.331 4.651 4.320 -0.000 0.000 0.270 7 K C -0.151 176.589 176.600 0.233 0.000 1.011 7 K CA -0.176 56.234 56.287 0.205 0.000 0.953 7 K CB 0.743 33.434 32.500 0.318 0.000 0.956 7 K HN 0.550 nan 8.250 nan 0.000 0.477 8 K N 2.735 123.240 120.400 0.175 0.000 2.182 8 K HA 0.426 4.746 4.320 -0.000 0.000 0.262 8 K C -0.500 176.250 176.600 0.250 0.000 0.957 8 K CA -0.484 55.928 56.287 0.208 0.000 0.842 8 K CB 1.300 33.912 32.500 0.186 0.000 1.099 8 K HN 0.397 nan 8.250 nan 0.000 0.438 9 I N 2.210 122.892 120.570 0.187 0.000 2.389 9 I HA 0.266 4.435 4.170 -0.000 0.000 0.288 9 I C -0.135 175.954 176.117 -0.047 0.000 0.999 9 I CA -0.935 60.413 61.300 0.081 0.000 1.129 9 I CB 1.888 39.918 38.000 0.049 0.000 1.288 9 I HN 0.630 nan 8.210 nan 0.000 0.444 10 A N 5.385 128.003 122.820 -0.336 0.000 2.404 10 A HA 0.688 5.008 4.320 -0.000 0.000 0.273 10 A C 0.218 177.734 177.584 -0.114 0.000 1.144 10 A CA -0.295 51.419 52.037 -0.537 0.000 0.806 10 A CB 0.267 18.702 19.000 -0.942 0.000 1.080 10 A HN 0.816 nan 8.150 nan 0.000 0.509 11 A N 3.231 126.030 122.820 -0.035 0.000 2.316 11 A HA 0.550 4.870 4.320 -0.000 0.000 0.324 11 A C -0.345 177.285 177.584 0.075 0.000 1.375 11 A CA -0.408 51.655 52.037 0.043 0.000 0.882 11 A CB 0.320 19.317 19.000 -0.005 0.000 1.152 11 A HN 0.950 nan 8.150 nan 0.000 0.512 12 V N 5.872 125.784 119.914 -0.002 0.000 2.258 12 V HA 0.334 4.454 4.120 -0.000 0.000 0.258 12 V C -0.069 175.844 176.094 -0.303 0.000 1.121 12 V CA 0.034 62.255 62.300 -0.132 0.000 0.942 12 V CB -1.168 30.566 31.823 -0.150 0.000 1.170 12 V HN 0.883 nan 8.190 nan 0.000 0.487 13 H N 1.796 120.808 119.070 -0.096 0.000 3.008 13 H HA 0.339 4.895 4.556 -0.000 0.000 0.354 13 H C -0.915 174.408 175.328 -0.008 0.000 1.252 13 H CA -0.871 55.151 56.048 -0.044 0.000 1.117 13 H CB 2.467 32.159 29.762 -0.116 0.000 1.857 13 H HN 0.647 nan 8.280 nan 0.000 0.547 14 D N 0.977 121.484 120.400 0.178 0.000 2.377 14 D HA 0.132 4.772 4.640 -0.000 0.000 0.245 14 D C -0.201 176.106 176.300 0.011 0.000 1.196 14 D CA -0.568 53.474 54.000 0.070 0.000 0.962 14 D CB 1.821 42.634 40.800 0.022 0.000 1.127 14 D HN 0.110 nan 8.370 nan 0.000 0.471 15 L N 0.590 121.796 121.223 -0.027 0.000 2.276 15 L HA 0.305 4.645 4.340 -0.000 0.000 0.286 15 L C -0.977 175.861 176.870 -0.054 0.000 1.024 15 L CA -0.103 54.715 54.840 -0.036 0.000 0.826 15 L CB 1.349 43.389 42.059 -0.032 0.000 1.211 15 L HN 0.319 nan 8.230 nan 0.000 0.422 16 S N 3.001 118.669 115.700 -0.054 0.000 2.473 16 S HA 0.756 5.225 4.470 -0.000 0.000 0.307 16 S C 0.353 174.929 174.600 -0.039 0.000 1.094 16 S CA -0.373 57.794 58.200 -0.055 0.000 1.070 16 S CB 1.572 64.730 63.200 -0.069 0.000 1.019 16 S HN 0.896 nan 8.310 nan 0.000 0.480 20 R N 0.453 121.077 120.500 0.207 0.000 2.575 20 R HA 0.525 4.865 4.340 -0.000 0.000 0.281 20 R C 0.018 176.383 176.300 0.109 0.000 1.272 20 R CA -0.462 55.717 56.100 0.132 0.000 1.417 20 R CB 1.233 31.610 30.300 0.129 0.000 1.121 20 R HN 0.698 nan 8.270 nan 0.000 0.583 21 V N -1.331 118.629 119.914 0.076 0.000 3.141 21 V HA 0.707 4.827 4.120 -0.000 0.000 0.312 21 V C 0.664 176.758 176.094 -0.001 0.000 1.157 21 V CA -0.142 62.176 62.300 0.030 0.000 1.041 21 V CB 1.782 33.590 31.823 -0.024 0.000 1.071 21 V HN 0.845 nan 8.190 nan 0.000 0.441 22 S N 1.144 116.841 115.700 -0.006 0.000 3.938 22 S HA -0.356 4.114 4.470 -0.000 0.000 0.624 22 S C 1.026 175.538 174.600 -0.146 0.000 2.186 22 S CA 1.447 59.623 58.200 -0.040 0.000 4.144 22 S CB -2.041 61.172 63.200 0.022 0.000 0.230 22 S HN 1.529 nan 8.310 nan 0.000 0.755 23 L N 2.367 123.526 121.223 -0.106 0.000 2.131 23 L HA -0.061 4.279 4.340 -0.000 0.000 0.210 23 L C 3.033 179.863 176.870 -0.067 0.000 1.092 23 L CA 1.970 56.742 54.840 -0.113 0.000 0.759 23 L CB -1.175 40.855 42.059 -0.049 0.000 0.903 23 L HN 1.019 nan 8.230 nan 0.000 0.435 24 T N -4.632 109.901 114.554 -0.035 0.000 3.163 24 T HA 0.002 4.352 4.350 -0.000 0.000 0.260 24 T C 1.450 176.154 174.700 0.007 0.000 1.156 24 T CA 0.462 62.557 62.100 -0.008 0.000 1.072 24 T CB 0.095 68.966 68.868 0.005 0.000 0.937 24 T HN 0.108 nan 8.240 nan 0.000 0.528 25 V N -0.080 119.830 119.914 -0.008 0.000 3.013 25 V HA 0.088 4.208 4.120 -0.000 0.000 0.238 25 V C 2.630 178.724 176.094 0.001 0.000 1.161 25 V CA 0.386 62.699 62.300 0.021 0.000 1.170 25 V CB 0.342 32.192 31.823 0.045 0.000 0.917 25 V HN 0.321 nan 8.190 nan 0.000 0.478 26 V N 0.554 120.426 119.914 -0.071 0.000 2.295 26 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 26 V C 2.204 178.285 176.094 -0.022 0.000 1.049 26 V CA 2.320 64.576 62.300 -0.073 0.000 1.024 26 V CB -0.494 31.128 31.823 -0.335 0.000 0.648 26 V HN 0.416 nan 8.190 nan 0.000 0.447 27 I N 0.340 120.889 120.570 -0.035 0.000 2.099 27 I HA -0.169 4.001 4.170 -0.000 0.000 0.239 27 I C -0.025 176.098 176.117 0.011 0.000 1.066 27 I CA 1.895 63.194 61.300 -0.002 0.000 1.324 27 I CB -1.584 36.415 38.000 -0.002 0.000 1.037 27 I HN 0.360 nan 8.210 nan 0.000 0.401 28 P HA -0.131 nan 4.420 nan 0.000 0.216 28 P C 1.894 179.187 177.300 -0.012 0.000 1.153 28 P CA 1.656 64.759 63.100 0.004 0.000 0.848 28 P CB -0.054 31.656 31.700 0.017 0.000 0.787 29 I N -1.252 119.312 120.570 -0.010 0.000 2.142 29 I HA -0.216 3.954 4.170 -0.000 0.000 0.240 29 I C 2.431 178.527 176.117 -0.036 0.000 1.078 29 I CA 1.390 62.652 61.300 -0.063 0.000 1.343 29 I CB -0.622 37.331 38.000 -0.079 0.000 1.046 29 I HN -0.141 nan 8.210 nan 0.000 0.405 30 L N -0.212 121.031 121.223 0.032 0.000 2.109 30 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 30 L C 2.677 179.632 176.870 0.142 0.000 1.086 30 L CA 0.993 55.911 54.840 0.131 0.000 0.760 30 L CB -0.463 41.686 42.059 0.150 0.000 0.910 30 L HN 0.175 nan 8.230 nan 0.000 0.437 31 S N -0.691 115.048 115.700 0.065 0.000 2.370 31 S HA -0.116 4.354 4.470 -0.000 0.000 0.226 31 S C 1.267 175.847 174.600 -0.033 0.000 1.033 31 S CA 0.730 58.944 58.200 0.023 0.000 1.011 31 S CB -0.172 63.035 63.200 0.011 0.000 0.852 31 S HN 0.322 nan 8.310 nan 0.000 0.457 35 F N 1.062 121.002 119.950 -0.017 0.000 2.508 35 F HA 0.601 5.128 4.527 -0.000 0.000 0.325 35 F C 0.425 176.228 175.800 0.006 0.000 1.090 35 F CA -1.084 56.914 58.000 -0.003 0.000 0.945 35 F CB 1.984 40.984 39.000 0.000 0.000 1.156 35 F HN -0.037 nan 8.300 nan 0.000 0.463 36 Q N 2.247 122.160 119.800 0.187 0.000 2.295 36 Q HA 0.425 4.765 4.340 -0.000 0.000 0.259 36 Q C -1.273 174.810 176.000 0.137 0.000 0.976 36 Q CA -0.351 55.525 55.803 0.122 0.000 0.923 36 Q CB 1.019 29.807 28.738 0.084 0.000 1.185 36 Q HN 0.572 nan 8.270 nan 0.000 0.410 37 V N 4.539 124.515 119.914 0.102 0.000 2.407 37 V HA 0.220 4.340 4.120 -0.000 0.000 0.278 37 V C -0.338 175.795 176.094 0.065 0.000 1.037 37 V CA -0.715 61.633 62.300 0.080 0.000 0.900 37 V CB 1.227 33.087 31.823 0.062 0.000 0.983 37 V HN 0.875 nan 8.190 nan 0.000 0.459 38 C N 8.059 127.388 119.300 0.048 0.000 2.258 38 C HA 0.455 4.915 4.460 -0.000 0.000 0.321 38 C C -2.143 172.903 174.990 0.093 0.000 1.168 38 C CA -1.292 57.753 59.018 0.045 0.000 1.531 38 C CB 0.720 28.451 27.740 -0.015 0.000 2.095 38 C HN 0.658 nan 8.230 nan 0.000 0.449 39 P HA 0.241 nan 4.420 nan 0.000 0.285 39 P C -0.847 176.584 177.300 0.219 0.000 1.259 39 P CA -0.293 62.889 63.100 0.137 0.000 0.794 39 P CB 1.358 33.106 31.700 0.080 0.000 0.940 40 L N 6.266 127.542 121.223 0.087 0.000 2.387 40 L HA 0.441 4.781 4.340 -0.000 0.000 0.259 40 L C -2.459 174.332 176.870 -0.132 0.000 1.050 40 L CA -2.735 52.022 54.840 -0.138 0.000 0.922 40 L CB 0.795 42.645 42.059 -0.348 0.000 1.280 40 L HN 0.173 nan 8.230 nan 0.000 0.449 41 P HA 0.192 nan 4.420 nan 0.000 0.271 41 P C 0.247 177.493 177.300 -0.089 0.000 1.216 41 P CA -0.103 62.957 63.100 -0.067 0.000 0.776 41 P CB 0.876 32.540 31.700 -0.060 0.000 0.881 42 T N -0.311 114.218 114.554 -0.043 0.000 3.037 42 T HA 0.487 4.837 4.350 -0.000 0.000 0.252 42 T C 0.585 175.261 174.700 -0.040 0.000 1.073 42 T CA 0.352 62.433 62.100 -0.032 0.000 1.091 42 T CB 0.088 68.975 68.868 0.032 0.000 0.935 42 T HN 0.672 nan 8.240 nan 0.000 0.488 43 A N 0.037 122.819 122.820 -0.064 0.000 2.583 43 A HA 0.622 4.942 4.320 -0.000 0.000 0.292 43 A C -1.761 175.723 177.584 -0.168 0.000 1.045 43 A CA -0.767 51.151 52.037 -0.198 0.000 0.672 43 A CB 1.195 20.055 19.000 -0.234 0.000 1.283 43 A HN 0.261 nan 8.150 nan 0.000 0.419 44 V N 1.346 121.123 119.914 -0.228 0.000 2.409 44 V HA 0.633 4.753 4.120 -0.000 0.000 0.291 44 V C -0.845 175.184 176.094 -0.109 0.000 1.020 44 V CA -0.269 61.950 62.300 -0.135 0.000 0.848 44 V CB 0.985 32.745 31.823 -0.105 0.000 0.990 44 V HN 0.697 nan 8.190 nan 0.000 0.430 45 L N 3.327 124.526 121.223 -0.039 0.000 2.354 45 L HA 0.484 4.824 4.340 -0.000 0.000 0.269 45 L C 1.369 178.254 176.870 0.024 0.000 1.005 45 L CA -0.011 54.859 54.840 0.051 0.000 0.819 45 L CB 2.233 44.315 42.059 0.039 0.000 1.311 45 L HN 0.695 nan 8.230 nan 0.000 0.423 46 S N 0.552 116.289 115.700 0.061 0.000 2.400 46 S HA -0.045 4.425 4.470 -0.000 0.000 0.232 46 S C 0.478 175.040 174.600 -0.063 0.000 1.025 46 S CA 1.051 59.250 58.200 -0.001 0.000 0.993 46 S CB -0.672 62.533 63.200 0.009 0.000 0.808 46 S HN 0.838 nan 8.310 nan 0.000 0.478 47 N N -0.175 118.493 118.700 -0.055 0.000 3.227 47 N HA 0.109 4.849 4.740 -0.000 0.000 0.241 47 N C -1.184 174.267 175.510 -0.098 0.000 1.480 47 N CA -0.606 52.358 53.050 -0.143 0.000 0.886 47 N CB 0.439 38.708 38.487 -0.363 0.000 1.406 47 N HN 0.401 nan 8.380 nan 0.000 0.514 48 H N -1.533 117.540 119.070 0.005 0.000 2.730 48 H HA 0.266 4.822 4.556 0.000 0.000 0.376 48 H C 1.230 176.437 175.328 -0.201 0.000 1.299 48 H CA 0.671 56.623 56.048 -0.160 0.000 1.447 48 H CB 0.035 29.710 29.762 -0.146 0.000 1.493 48 H HN 0.718 nan 8.280 nan 0.000 0.619 49 T N -2.193 112.250 114.554 -0.184 0.000 3.129 49 T HA -0.020 4.330 4.350 -0.000 0.000 0.251 49 T C 0.947 175.663 174.700 0.026 0.000 1.117 49 T CA 0.381 62.222 62.100 -0.432 0.000 1.034 49 T CB -0.264 68.139 68.868 -0.775 0.000 0.968 49 T HN 0.702 nan 8.240 nan 0.000 0.526 50 Q N -0.194 119.736 119.800 0.216 0.000 2.403 50 Q HA 0.179 4.519 4.340 -0.000 0.000 0.203 50 Q C -0.505 175.564 176.000 0.115 0.000 0.932 50 Q CA -0.042 55.828 55.803 0.111 0.000 0.945 50 Q CB -0.031 28.647 28.738 -0.101 0.000 1.045 50 Q HN 0.610 nan 8.270 nan 0.000 0.511 51 Y N 0.812 121.233 120.300 0.201 0.000 2.357 51 Y HA 0.019 4.569 4.550 0.000 0.000 0.340 51 Y C -1.174 174.809 175.900 0.138 0.000 1.260 51 Y CA -1.908 56.243 58.100 0.086 0.000 1.425 51 Y CB 0.085 38.523 38.460 -0.037 0.000 1.326 51 Y HN -0.032 nan 8.280 nan 0.000 0.580 52 P HA -0.051 nan 4.420 nan 0.000 0.216 52 P C 0.084 177.483 177.300 0.165 0.000 1.150 52 P CA 1.513 64.712 63.100 0.166 0.000 0.837 52 P CB 0.305 32.069 31.700 0.106 0.000 0.786 53 G N -1.570 107.338 108.800 0.179 0.000 2.694 53 G HA2 0.652 4.612 3.960 -0.000 0.000 0.290 53 G HA3 0.652 4.612 3.960 -0.000 0.000 0.290 53 G C -1.765 173.257 174.900 0.204 0.000 1.386 53 G CA -0.730 44.403 45.100 0.055 0.000 0.872 53 G HN 0.075 nan 8.290 nan 0.000 0.475 54 F N -0.997 118.967 119.950 0.023 0.000 2.690 54 F HA 0.661 5.188 4.527 -0.000 0.000 0.311 54 F C -0.114 175.718 175.800 0.054 0.000 1.111 54 F CA -1.276 56.737 58.000 0.022 0.000 1.003 54 F CB 0.700 39.730 39.000 0.050 0.000 1.283 54 F HN 0.717 nan 8.300 nan 0.000 0.442 55 S N 1.673 117.493 115.700 0.201 0.000 2.603 55 S HA 0.752 5.221 4.470 -0.000 0.000 0.268 55 S C -1.076 173.776 174.600 0.420 0.000 1.317 55 S CA -0.310 58.001 58.200 0.185 0.000 1.012 55 S CB 1.629 64.890 63.200 0.101 0.000 0.926 55 S HN 1.037 nan 8.310 nan 0.000 0.539 56 F N 0.991 121.036 119.950 0.158 0.000 2.622 56 F HA 0.597 5.124 4.527 -0.000 0.000 0.318 56 F C -1.925 173.943 175.800 0.113 0.000 1.135 56 F CA -1.024 57.095 58.000 0.199 0.000 1.015 56 F CB 1.649 40.846 39.000 0.327 0.000 1.275 56 F HN 0.694 nan 8.300 nan 0.000 0.457 57 L N 6.254 127.214 121.223 -0.439 0.000 2.406 57 L HA 0.467 4.807 4.340 -0.000 0.000 0.270 57 L C -1.228 175.288 176.870 -0.590 0.000 0.982 57 L CA -0.311 54.332 54.840 -0.329 0.000 0.843 57 L CB 1.078 43.035 42.059 -0.170 0.000 1.225 57 L HN 0.598 nan 8.230 nan 0.000 0.412 58 D N 4.303 124.459 120.400 -0.406 0.000 2.371 58 D HA 0.146 4.786 4.640 -0.000 0.000 0.256 58 D C 0.432 176.642 176.300 -0.149 0.000 1.193 58 D CA 0.283 54.135 54.000 -0.247 0.000 0.881 58 D CB 0.926 41.765 40.800 0.066 0.000 1.143 58 D HN 0.675 nan 8.370 nan 0.000 0.473 59 L N 3.493 124.631 121.223 -0.142 0.000 2.791 59 L HA 0.069 4.409 4.340 -0.000 0.000 0.239 59 L C 1.955 178.769 176.870 -0.094 0.000 1.203 59 L CA -0.159 54.613 54.840 -0.114 0.000 1.002 59 L CB -0.033 41.951 42.059 -0.126 0.000 1.295 59 L HN 0.383 nan 8.230 nan 0.000 0.504 60 T N -0.429 114.086 114.554 -0.066 0.000 2.665 60 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 60 T C 1.331 175.991 174.700 -0.066 0.000 1.035 60 T CA 1.753 63.817 62.100 -0.059 0.000 1.151 60 T CB -0.064 68.786 68.868 -0.031 0.000 0.862 60 T HN 0.346 nan 8.240 nan 0.000 0.438 61 D N 0.352 120.719 120.400 -0.056 0.000 2.224 61 D HA 0.048 4.688 4.640 -0.000 0.000 0.205 61 D C 1.308 177.565 176.300 -0.073 0.000 0.965 61 D CA 0.647 54.614 54.000 -0.054 0.000 0.852 61 D CB -0.144 40.632 40.800 -0.040 0.000 0.947 61 D HN 0.413 nan 8.370 nan 0.000 0.494 65 K N 0.361 120.683 120.400 -0.129 0.000 2.062 65 K HA 0.110 4.430 4.320 -0.000 0.000 0.205 65 K C 1.866 178.357 176.600 -0.182 0.000 1.051 65 K CA 1.331 57.548 56.287 -0.117 0.000 0.941 65 K CB -0.099 32.342 32.500 -0.098 0.000 0.719 65 K HN 0.196 nan 8.250 nan 0.000 0.440 66 I N 1.169 121.554 120.570 -0.308 0.000 2.179 66 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 66 I C 2.265 177.990 176.117 -0.652 0.000 1.088 66 I CA 1.278 62.260 61.300 -0.530 0.000 1.357 66 I CB -0.275 37.279 38.000 -0.743 0.000 1.051 66 I HN 0.093 nan 8.210 nan 0.000 0.409 67 I N 0.887 121.142 120.570 -0.524 0.000 2.208 67 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 67 I C 2.768 178.934 176.117 0.082 0.000 1.097 67 I CA 1.448 62.596 61.300 -0.254 0.000 1.363 67 I CB -0.488 37.442 38.000 -0.116 0.000 1.051 67 I HN 0.206 nan 8.210 nan 0.000 0.413 68 A N 0.187 123.026 122.820 0.032 0.000 1.972 68 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 68 A C 2.214 179.877 177.584 0.132 0.000 1.169 68 A CA 1.375 53.475 52.037 0.104 0.000 0.635 68 A CB -0.328 18.701 19.000 0.049 0.000 0.810 68 A HN 0.342 nan 8.150 nan 0.000 0.446 69 E N -0.783 119.466 120.200 0.082 0.000 2.072 69 E HA -0.169 4.181 4.350 -0.000 0.000 0.190 69 E C 1.803 178.601 176.600 0.331 0.000 0.982 69 E CA 0.841 57.330 56.400 0.148 0.000 0.803 69 E CB -0.414 29.339 29.700 0.088 0.000 0.755 69 E HN 0.842 nan 8.360 nan 0.000 0.453 70 W N 1.956 123.360 121.300 0.173 0.000 2.342 70 W HA -0.091 4.569 4.660 -0.000 0.000 0.297 70 W C 2.087 178.817 176.519 0.350 0.000 1.213 70 W CA 0.598 58.097 57.345 0.257 0.000 1.251 70 W CB -0.682 28.954 29.460 0.294 0.000 1.136 70 W HN 0.128 nan 8.180 nan 0.000 0.526 71 K N 0.334 121.089 120.400 0.592 0.000 2.025 71 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 71 K C 1.957 178.679 176.600 0.203 0.000 1.049 71 K CA 1.451 57.958 56.287 0.365 0.000 0.933 71 K CB -0.368 32.303 32.500 0.283 0.000 0.714 71 K HN 0.069 nan 8.250 nan 0.000 0.438 72 K N 0.942 121.454 120.400 0.187 0.000 2.074 72 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 72 K C 2.024 178.690 176.600 0.111 0.000 1.048 72 K CA 1.279 57.639 56.287 0.123 0.000 0.926 72 K CB -0.183 32.383 32.500 0.110 0.000 0.713 72 K HN 0.110 nan 8.250 nan 0.000 0.444 73 L N 0.812 122.125 121.223 0.151 0.000 2.376 73 L HA -0.058 4.282 4.340 -0.000 0.000 0.219 73 L C 0.054 176.957 176.870 0.056 0.000 1.133 73 L CA 0.573 55.474 54.840 0.102 0.000 0.816 73 L CB -0.383 41.750 42.059 0.123 0.000 0.933 73 L HN 0.303 nan 8.230 nan 0.000 0.449 74 E N -0.764 119.480 120.200 0.074 0.000 2.553 74 E HA -0.194 4.156 4.350 -0.000 0.000 0.264 74 E C 0.006 176.581 176.600 -0.042 0.000 1.068 74 E CA 0.166 56.573 56.400 0.011 0.000 0.774 74 E CB -1.958 27.731 29.700 -0.018 0.000 1.349 74 E HN 0.233 nan 8.360 nan 0.000 0.404 75 V N 0.745 120.637 119.914 -0.037 0.000 2.637 75 V HA 0.082 4.202 4.120 -0.000 0.000 0.296 75 V C 0.235 176.117 176.094 -0.352 0.000 1.046 75 V CA 0.535 62.671 62.300 -0.273 0.000 1.066 75 V CB 1.287 32.798 31.823 -0.520 0.000 0.968 75 V HN 0.269 nan 8.190 nan 0.000 0.483 76 Q N 5.183 124.721 119.800 -0.437 0.000 2.340 76 Q HA 0.521 4.861 4.340 -0.000 0.000 0.268 76 Q C -1.661 174.100 176.000 -0.399 0.000 1.031 76 Q CA -0.337 55.278 55.803 -0.313 0.000 0.804 76 Q CB 2.382 31.029 28.738 -0.151 0.000 1.286 76 Q HN 0.747 nan 8.270 nan 0.000 0.448 77 F N 1.024 121.010 119.950 0.059 0.000 2.443 77 F HA 0.251 4.778 4.527 -0.000 0.000 0.335 77 F C 1.012 176.818 175.800 0.009 0.000 1.104 77 F CA -0.759 57.254 58.000 0.020 0.000 1.013 77 F CB 1.322 40.340 39.000 0.031 0.000 1.136 77 F HN 0.550 nan 8.300 nan 0.000 0.470 78 D N 1.634 122.147 120.400 0.188 0.000 2.323 78 D HA 0.201 4.841 4.640 -0.000 0.000 0.209 78 D C 0.336 176.673 176.300 0.062 0.000 0.973 78 D CA 0.693 54.748 54.000 0.092 0.000 0.874 78 D CB 0.508 41.347 40.800 0.065 0.000 0.930 78 D HN 0.425 nan 8.370 nan 0.000 0.521 79 A N 0.377 123.250 122.820 0.089 0.000 2.604 79 A HA 0.614 4.934 4.320 -0.000 0.000 0.295 79 A C -1.425 176.185 177.584 0.044 0.000 1.067 79 A CA -0.621 51.435 52.037 0.031 0.000 0.683 79 A CB 1.366 20.336 19.000 -0.050 0.000 1.281 79 A HN 0.007 nan 8.150 nan 0.000 0.407 80 I N 1.775 122.373 120.570 0.047 0.000 2.465 80 I HA 0.417 4.587 4.170 -0.000 0.000 0.291 80 I C -1.397 174.822 176.117 0.170 0.000 1.014 80 I CA -0.630 60.714 61.300 0.073 0.000 1.093 80 I CB 1.957 39.993 38.000 0.060 0.000 1.267 80 I HN 0.677 nan 8.210 nan 0.000 0.431 81 Y N 6.562 126.887 120.300 0.041 0.000 2.327 81 Y HA 0.490 5.040 4.550 -0.000 0.000 0.325 81 Y C -0.386 175.570 175.900 0.094 0.000 0.999 81 Y CA -1.490 56.661 58.100 0.086 0.000 1.195 81 Y CB 1.233 39.755 38.460 0.103 0.000 1.132 81 Y HN 0.646 nan 8.280 nan 0.000 0.455 82 T N 2.074 116.722 114.554 0.157 0.000 2.929 82 T HA 0.911 5.261 4.350 -0.000 0.000 0.284 82 T C 0.187 174.653 174.700 -0.391 0.000 1.014 82 T CA 0.078 62.041 62.100 -0.230 0.000 1.051 82 T CB 1.905 70.734 68.868 -0.064 0.000 1.028 82 T HN 0.876 nan 8.240 nan 0.000 0.485 83 G N 0.600 108.911 108.800 -0.815 0.000 3.354 83 G HA2 0.355 4.315 3.960 -0.000 0.000 0.174 83 G HA3 0.355 4.315 3.960 -0.000 0.000 0.174 83 G C -1.162 173.692 174.900 -0.077 0.000 1.140 83 G CA -0.883 44.020 45.100 -0.328 0.000 0.897 83 G HN 0.784 nan 8.290 nan 0.000 0.685 84 Y N 2.058 122.354 120.300 -0.007 0.000 2.729 84 Y HA 0.399 4.949 4.550 0.000 0.000 0.331 84 Y C 0.220 176.159 175.900 0.065 0.000 1.208 84 Y CA 0.234 58.403 58.100 0.115 0.000 1.521 84 Y CB -0.147 38.384 38.460 0.118 0.000 1.233 84 Y HN 0.185 nan 8.280 nan 0.000 0.539 85 L N 5.520 126.650 121.223 -0.156 0.000 2.334 85 L HA 0.458 4.798 4.340 -0.000 0.000 0.272 85 L C 1.278 178.076 176.870 -0.120 0.000 1.020 85 L CA -0.374 54.401 54.840 -0.109 0.000 0.812 85 L CB 1.702 43.673 42.059 -0.146 0.000 1.264 85 L HN 0.784 nan 8.230 nan 0.000 0.439 86 G N 0.267 109.094 108.800 0.045 0.000 2.623 86 G HA2 0.075 4.035 3.960 -0.000 0.000 0.214 86 G HA3 0.075 4.035 3.960 -0.000 0.000 0.214 86 G C 0.413 175.412 174.900 0.166 0.000 1.138 86 G CA 0.734 45.961 45.100 0.212 0.000 0.794 86 G HN 0.613 nan 8.290 nan 0.000 0.535 87 S N -1.707 113.982 115.700 -0.020 0.000 2.567 87 S HA 0.501 4.971 4.470 -0.000 0.000 0.270 87 S C -2.727 171.785 174.600 -0.147 0.000 1.152 87 S CA -0.827 57.334 58.200 -0.064 0.000 0.835 87 S CB 1.699 64.901 63.200 0.003 0.000 1.115 87 S HN -0.145 nan 8.310 nan 0.000 0.459 88 P HA 0.018 nan 4.420 nan 0.000 0.221 88 P C 1.095 178.339 177.300 -0.093 0.000 1.145 88 P CA 0.810 63.819 63.100 -0.153 0.000 0.795 88 P CB -0.020 31.596 31.700 -0.140 0.000 0.775 89 R N -0.313 120.146 120.500 -0.069 0.000 2.189 89 R HA -0.078 4.262 4.340 -0.000 0.000 0.223 89 R C 2.142 178.415 176.300 -0.044 0.000 1.092 89 R CA 0.907 56.978 56.100 -0.048 0.000 0.989 89 R CB -0.527 29.752 30.300 -0.035 0.000 0.876 89 R HN 0.418 nan 8.270 nan 0.000 0.457 90 Q N 0.236 120.003 119.800 -0.055 0.000 2.291 90 Q HA -0.102 4.238 4.340 -0.000 0.000 0.205 90 Q C 1.751 177.732 176.000 -0.031 0.000 0.970 90 Q CA 0.808 56.581 55.803 -0.051 0.000 0.876 90 Q CB -0.037 28.661 28.738 -0.067 0.000 0.935 90 Q HN 0.243 nan 8.270 nan 0.000 0.455 91 I N 0.772 121.325 120.570 -0.028 0.000 2.163 91 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 91 I C 2.478 178.626 176.117 0.052 0.000 1.085 91 I CA 1.460 62.769 61.300 0.015 0.000 1.347 91 I CB -0.354 37.658 38.000 0.020 0.000 1.044 91 I HN 0.136 nan 8.210 nan 0.000 0.408 92 Q N 0.711 120.525 119.800 0.023 0.000 2.096 92 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 92 Q C 2.119 178.153 176.000 0.057 0.000 0.982 92 Q CA 1.852 57.675 55.803 0.033 0.000 0.850 92 Q CB -0.363 28.373 28.738 -0.003 0.000 0.901 92 Q HN 0.555 nan 8.270 nan 0.000 0.422 93 I N -0.912 119.678 120.570 0.033 0.000 2.142 93 I HA -0.275 3.895 4.170 -0.000 0.000 0.240 93 I C 2.053 178.224 176.117 0.090 0.000 1.078 93 I CA 1.147 62.470 61.300 0.038 0.000 1.343 93 I CB -0.430 37.557 38.000 -0.022 0.000 1.046 93 I HN 0.054 nan 8.210 nan 0.000 0.405 94 V N -0.054 119.904 119.914 0.072 0.000 2.343 94 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 94 V C 2.604 178.817 176.094 0.199 0.000 1.051 94 V CA 2.176 64.556 62.300 0.134 0.000 1.036 94 V CB -0.659 31.202 31.823 0.063 0.000 0.654 94 V HN 0.465 nan 8.190 nan 0.000 0.451 95 S N -0.122 115.670 115.700 0.153 0.000 2.356 95 S HA -0.242 4.228 4.470 -0.000 0.000 0.223 95 S C 1.772 176.468 174.600 0.161 0.000 1.032 95 S CA 1.909 60.202 58.200 0.155 0.000 1.005 95 S CB -0.444 62.876 63.200 0.200 0.000 0.867 95 S HN 0.646 nan 8.310 nan 0.000 0.449 96 D N 0.257 120.759 120.400 0.169 0.000 2.144 96 D HA -0.056 4.584 4.640 -0.000 0.000 0.199 96 D C 1.530 177.986 176.300 0.260 0.000 0.984 96 D CA 0.834 54.940 54.000 0.177 0.000 0.834 96 D CB -0.510 40.382 40.800 0.153 0.000 0.955 96 D HN 0.498 nan 8.370 nan 0.000 0.465 97 F N 1.468 121.503 119.950 0.142 0.000 2.102 97 F HA -0.112 4.415 4.527 -0.000 0.000 0.298 97 F C 2.130 178.088 175.800 0.263 0.000 1.105 97 F CA 1.050 59.169 58.000 0.200 0.000 1.239 97 F CB -0.404 38.621 39.000 0.042 0.000 0.991 97 F HN -0.132 nan 8.300 nan 0.000 0.474 98 I N 0.449 121.059 120.570 0.067 0.000 2.226 98 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 98 I C 2.566 178.684 176.117 0.002 0.000 1.100 98 I CA 1.790 63.066 61.300 -0.041 0.000 1.374 98 I CB -0.614 37.413 38.000 0.044 0.000 1.057 98 I HN 0.156 nan 8.210 nan 0.000 0.413 99 K N 0.848 121.285 120.400 0.061 0.000 2.097 99 K HA -0.218 4.102 4.320 -0.000 0.000 0.206 99 K C 1.337 177.960 176.600 0.039 0.000 1.049 99 K CA 1.929 58.247 56.287 0.052 0.000 0.933 99 K CB 0.022 32.565 32.500 0.072 0.000 0.717 99 K HN 0.234 nan 8.250 nan 0.000 0.442 100 D N -0.895 119.556 120.400 0.085 0.000 2.333 100 D HA -0.010 4.630 4.640 -0.000 0.000 0.208 100 D C 0.868 177.066 176.300 -0.170 0.000 0.984 100 D CA 0.682 54.691 54.000 0.016 0.000 0.873 100 D CB 0.211 41.089 40.800 0.129 0.000 0.935 100 D HN 0.217 nan 8.370 nan 0.000 0.521 101 F N 0.606 120.463 119.950 -0.154 0.000 2.724 101 F HA 0.173 4.700 4.527 -0.000 0.000 0.306 101 F C 0.935 176.674 175.800 -0.101 0.000 1.100 101 F CA -0.463 57.452 58.000 -0.141 0.000 1.255 101 F CB 0.341 39.158 39.000 -0.306 0.000 1.072 101 F HN -0.244 nan 8.300 nan 0.000 0.589 102 R N 1.664 122.180 120.500 0.026 0.000 2.590 102 R HA 0.270 4.610 4.340 -0.000 0.000 0.274 102 R C -0.511 175.790 176.300 0.000 0.000 1.061 102 R CA -0.009 56.100 56.100 0.015 0.000 1.081 102 R CB 0.390 30.690 30.300 -0.001 0.000 0.984 102 R HN 0.267 nan 8.270 nan 0.000 0.448 103 Q N 2.021 121.825 119.800 0.006 0.000 2.333 103 Q HA 0.267 4.607 4.340 -0.000 0.000 0.266 103 Q C -1.933 174.062 176.000 -0.009 0.000 1.053 103 Q CA -2.274 53.523 55.803 -0.010 0.000 0.890 103 Q CB 1.436 30.169 28.738 -0.008 0.000 1.337 103 Q HN 0.414 nan 8.270 nan 0.000 0.474 104 P HA -0.116 nan 4.420 nan 0.000 0.217 104 P C 0.319 177.612 177.300 -0.011 0.000 1.150 104 P CA 1.890 64.982 63.100 -0.013 0.000 0.832 104 P CB -0.121 31.570 31.700 -0.015 0.000 0.787 105 D N -0.897 119.496 120.400 -0.011 0.000 2.370 105 D HA 0.197 4.837 4.640 -0.000 0.000 0.230 105 D C 0.522 176.817 176.300 -0.008 0.000 1.143 105 D CA -0.097 53.897 54.000 -0.011 0.000 0.834 105 D CB -0.487 40.306 40.800 -0.012 0.000 0.944 105 D HN 0.102 nan 8.370 nan 0.000 0.504 106 S N -0.520 115.178 115.700 -0.003 0.000 2.585 106 S HA 0.493 4.963 4.470 -0.000 0.000 0.273 106 S C -0.153 174.441 174.600 -0.010 0.000 1.339 106 S CA -0.383 57.819 58.200 0.004 0.000 1.028 106 S CB 1.351 64.561 63.200 0.017 0.000 0.906 106 S HN 0.506 nan 8.310 nan 0.000 0.528 107 L N 4.384 125.596 121.223 -0.018 0.000 2.272 107 L HA 0.512 4.852 4.340 -0.000 0.000 0.289 107 L C -1.222 175.638 176.870 -0.017 0.000 1.032 107 L CA -0.179 54.640 54.840 -0.035 0.000 0.810 107 L CB 0.604 42.618 42.059 -0.075 0.000 1.205 107 L HN 0.424 nan 8.230 nan 0.000 0.422 108 I N 6.755 127.321 120.570 -0.008 0.000 2.330 108 I HA 0.385 4.555 4.170 -0.000 0.000 0.289 108 I C -0.407 175.721 176.117 0.018 0.000 1.001 108 I CA -0.555 60.755 61.300 0.017 0.000 1.193 108 I CB 1.462 39.473 38.000 0.019 0.000 1.345 108 I HN 0.219 nan 8.210 nan 0.000 0.461 109 V N 5.499 125.442 119.914 0.049 0.000 2.448 109 V HA 0.761 4.881 4.120 -0.000 0.000 0.295 109 V C 0.212 176.402 176.094 0.161 0.000 1.025 109 V CA -0.687 61.640 62.300 0.045 0.000 0.859 109 V CB 1.737 33.505 31.823 -0.091 0.000 0.988 109 V HN 0.842 nan 8.190 nan 0.000 0.431 110 A N 2.910 125.809 122.820 0.133 0.000 2.323 110 A HA 0.588 4.908 4.320 -0.000 0.000 0.305 110 A C -0.622 177.069 177.584 0.179 0.000 1.275 110 A CA -0.483 51.648 52.037 0.156 0.000 0.804 110 A CB 0.728 19.784 19.000 0.093 0.000 1.152 110 A HN 0.745 nan 8.150 nan 0.000 0.487 111 D N 4.586 125.145 120.400 0.265 0.000 2.336 111 D HA 0.245 4.885 4.640 -0.000 0.000 0.249 111 D C -2.101 174.314 176.300 0.192 0.000 1.213 111 D CA -1.610 52.548 54.000 0.263 0.000 0.870 111 D CB 1.193 42.228 40.800 0.392 0.000 1.076 111 D HN 0.244 nan 8.370 nan 0.000 0.483 112 P HA 0.036 nan 4.420 nan 0.000 0.237 112 P C -0.266 177.139 177.300 0.175 0.000 1.788 112 P CA -0.383 62.797 63.100 0.134 0.000 1.061 112 P CB 0.003 31.769 31.700 0.109 0.000 1.967 113 V N 4.365 124.410 119.914 0.218 0.000 2.409 113 V HA -0.001 4.119 4.120 -0.000 0.000 0.270 113 V C 1.662 178.000 176.094 0.407 0.000 1.019 113 V CA 0.803 63.302 62.300 0.331 0.000 1.066 113 V CB 0.011 32.052 31.823 0.363 0.000 1.021 113 V HN 0.398 nan 8.190 nan 0.000 0.476 114 L N 3.752 125.153 121.223 0.297 0.000 2.815 114 L HA 0.601 4.941 4.340 -0.000 0.000 0.241 114 L C 1.030 177.723 176.870 -0.295 0.000 1.047 114 L CA 0.646 55.610 54.840 0.206 0.000 0.939 114 L CB 0.651 42.743 42.059 0.055 0.000 1.490 114 L HN 0.771 nan 8.230 nan 0.000 0.510 115 G N -1.050 107.349 108.800 -0.668 0.000 2.348 115 G HA2 0.396 4.356 3.960 -0.000 0.000 0.296 115 G HA3 0.396 4.356 3.960 -0.000 0.000 0.296 115 G C -2.345 172.124 174.900 -0.718 0.000 1.258 115 G CA -0.079 44.203 45.100 -1.362 0.000 0.868 115 G HN -0.103 nan 8.290 nan 0.000 0.488 116 D N -1.833 118.318 120.400 -0.414 0.000 2.926 116 D HA 0.252 4.892 4.640 -0.000 0.000 0.282 116 D C 0.013 176.267 176.300 -0.075 0.000 1.201 116 D CA 0.027 53.971 54.000 -0.092 0.000 0.735 116 D CB 0.486 41.317 40.800 0.051 0.000 1.257 116 D HN 0.681 nan 8.370 nan 0.000 0.428 117 N N 0.295 118.981 118.700 -0.024 0.000 2.681 117 N HA -0.193 4.547 4.740 -0.000 0.000 0.250 117 N C 0.925 176.299 175.510 -0.227 0.000 1.133 117 N CA 1.570 54.573 53.050 -0.078 0.000 0.732 117 N CB -1.019 37.445 38.487 -0.039 0.000 1.107 117 N HN 0.840 nan 8.380 nan 0.000 0.559 118 G N -0.657 107.966 108.800 -0.294 0.000 2.176 118 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.253 118 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.253 118 G C 0.030 174.829 174.900 -0.168 0.000 0.979 118 G CA 0.622 45.419 45.100 -0.504 0.000 0.641 118 G HN 0.871 nan 8.290 nan 0.000 0.530 119 R N -0.538 119.924 120.500 -0.063 0.000 2.807 119 R HA 0.826 5.166 4.340 -0.000 0.000 0.276 119 R C 0.130 176.390 176.300 -0.067 0.000 0.979 119 R CA -1.193 54.912 56.100 0.009 0.000 0.928 119 R CB 1.172 31.450 30.300 -0.037 0.000 1.191 119 R HN 0.115 nan 8.270 nan 0.000 0.471 120 L N 2.061 123.227 121.223 -0.094 0.000 2.473 120 L HA 0.205 4.545 4.340 -0.000 0.000 0.268 120 L C -0.042 176.672 176.870 -0.259 0.000 1.215 120 L CA -0.538 54.143 54.840 -0.264 0.000 0.823 120 L CB 0.078 42.019 42.059 -0.196 0.000 1.099 120 L HN 0.536 nan 8.230 nan 0.000 0.483 121 Y N -0.004 120.127 120.300 -0.281 0.000 2.330 121 Y HA 0.024 4.574 4.550 0.000 0.000 0.341 121 Y C 1.102 176.860 175.900 -0.237 0.000 1.278 121 Y CA -0.761 57.116 58.100 -0.372 0.000 1.453 121 Y CB 0.015 38.056 38.460 -0.698 0.000 1.342 121 Y HN 0.466 nan 8.280 nan 0.000 0.590 122 T N 4.008 118.607 114.554 0.076 0.000 2.891 122 T HA -0.069 4.281 4.350 -0.000 0.000 0.296 122 T C 0.534 175.339 174.700 0.174 0.000 1.025 122 T CA 0.600 62.782 62.100 0.137 0.000 1.149 122 T CB -0.260 68.762 68.868 0.256 0.000 1.007 122 T HN 0.720 nan 8.240 nan 0.000 0.528 123 N N -0.517 118.288 118.700 0.174 0.000 2.900 123 N HA -0.157 4.583 4.740 -0.000 0.000 0.240 123 N C -0.504 175.183 175.510 0.295 0.000 0.953 123 N CA 0.864 54.022 53.050 0.180 0.000 0.950 123 N CB -1.359 37.204 38.487 0.126 0.000 1.102 123 N HN 0.479 nan 8.380 nan 0.000 0.593 124 F N 2.043 121.990 119.950 -0.006 0.000 2.399 124 F HA 0.327 4.854 4.527 -0.000 0.000 0.342 124 F C 1.234 176.985 175.800 -0.082 0.000 1.106 124 F CA -1.016 56.949 58.000 -0.058 0.000 1.196 124 F CB 0.780 39.733 39.000 -0.077 0.000 1.163 124 F HN 0.050 nan 8.300 nan 0.000 0.547 130 K N 0.978 121.375 120.400 -0.007 0.000 2.015 130 K HA -0.143 4.177 4.320 -0.000 0.000 0.216 130 K C 0.975 177.586 176.600 0.017 0.000 1.052 130 K CA 1.771 58.065 56.287 0.012 0.000 0.937 130 K CB -0.137 32.362 32.500 -0.002 0.000 0.719 130 K HN 0.460 nan 8.250 nan 0.000 0.446 134 H N 1.309 120.387 119.070 0.015 0.000 2.363 134 H HA 0.074 4.630 4.556 -0.000 0.000 0.301 134 H C 1.855 177.196 175.328 0.021 0.000 1.074 134 H CA 1.653 57.711 56.048 0.016 0.000 1.354 134 H CB 0.235 30.003 29.762 0.010 0.000 1.397 134 H HN 0.060 nan 8.280 nan 0.000 0.516 135 L N 1.221 122.466 121.223 0.037 0.000 2.046 135 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 135 L C 2.240 179.074 176.870 -0.061 0.000 1.077 135 L CA 1.838 56.668 54.840 -0.017 0.000 0.747 135 L CB -0.838 41.247 42.059 0.045 0.000 0.896 135 L HN 0.650 nan 8.230 nan 0.000 0.432 136 I N -2.977 117.578 120.570 -0.026 0.000 2.567 136 I HA -0.173 3.997 4.170 -0.000 0.000 0.257 136 I C 2.167 178.261 176.117 -0.038 0.000 1.184 136 I CA 1.455 62.750 61.300 -0.009 0.000 1.451 136 I CB -1.361 36.651 38.000 0.021 0.000 1.089 136 I HN 0.386 nan 8.210 nan 0.000 0.441 137 T N -1.355 113.141 114.554 -0.096 0.000 2.977 137 T HA -0.028 4.322 4.350 -0.000 0.000 0.271 137 T C 1.584 176.222 174.700 -0.103 0.000 1.105 137 T CA 0.799 62.834 62.100 -0.108 0.000 1.116 137 T CB -0.287 68.475 68.868 -0.176 0.000 0.878 137 T HN 0.346 nan 8.240 nan 0.000 0.509 138 K N 1.225 121.561 120.400 -0.108 0.000 2.379 138 K HA 0.487 4.807 4.320 -0.000 0.000 0.194 138 K C 1.045 177.633 176.600 -0.020 0.000 1.031 138 K CA 0.322 56.571 56.287 -0.063 0.000 1.037 138 K CB -0.027 32.438 32.500 -0.057 0.000 0.824 138 K HN 0.563 nan 8.250 nan 0.000 0.516 139 A N 1.491 124.305 122.820 -0.009 0.000 2.293 139 A HA 0.268 4.588 4.320 -0.000 0.000 0.302 139 A C 0.325 177.913 177.584 0.007 0.000 1.119 139 A CA -0.461 51.583 52.037 0.010 0.000 0.823 139 A CB 0.601 19.618 19.000 0.028 0.000 1.097 139 A HN -0.000 nan 8.150 nan 0.000 0.491 140 D N -0.200 120.201 120.400 0.003 0.000 2.271 140 D HA 0.117 4.757 4.640 -0.000 0.000 0.206 140 D C -0.177 176.121 176.300 -0.004 0.000 0.967 140 D CA 1.267 55.264 54.000 -0.005 0.000 0.867 140 D CB 0.482 41.272 40.800 -0.018 0.000 0.960 140 D HN 0.191 nan 8.370 nan 0.000 0.509 141 V N 2.402 122.317 119.914 0.001 0.000 2.569 141 V HA 0.362 4.482 4.120 -0.000 0.000 0.301 141 V C -0.171 175.944 176.094 0.034 0.000 1.044 141 V CA -0.921 61.382 62.300 0.005 0.000 0.874 141 V CB 2.341 34.142 31.823 -0.035 0.000 1.002 141 V HN -0.004 nan 8.190 nan 0.000 0.424 142 I N 1.731 122.337 120.570 0.061 0.000 2.740 142 I HA 0.881 5.051 4.170 -0.000 0.000 0.303 142 I C 0.180 176.368 176.117 0.119 0.000 1.044 142 I CA -0.490 60.862 61.300 0.087 0.000 1.064 142 I CB 2.778 40.824 38.000 0.077 0.000 1.249 142 I HN 0.623 nan 8.210 nan 0.000 0.433 143 T N 0.751 115.394 114.554 0.148 0.000 3.624 143 T HA 0.438 4.788 4.350 -0.000 0.000 0.244 143 T C -2.597 172.190 174.700 0.145 0.000 1.063 143 T CA -1.416 60.798 62.100 0.190 0.000 1.252 143 T CB -0.191 68.854 68.868 0.295 0.000 1.021 143 T HN 0.509 nan 8.240 nan 0.000 0.590 144 P HA 0.139 nan 4.420 nan 0.000 0.268 144 P C -0.012 177.317 177.300 0.048 0.000 1.204 144 P CA -0.128 63.019 63.100 0.078 0.000 0.768 144 P CB 0.680 32.403 31.700 0.037 0.000 0.842 145 N N 2.863 121.602 118.700 0.065 0.000 2.317 145 N HA -0.021 4.719 4.740 -0.000 0.000 0.245 145 N C 1.020 176.555 175.510 0.041 0.000 1.294 145 N CA -0.465 52.616 53.050 0.051 0.000 0.924 145 N CB -0.458 38.081 38.487 0.086 0.000 1.186 145 N HN 0.148 nan 8.380 nan 0.000 0.495 146 L N -0.378 120.882 121.223 0.062 0.000 2.042 146 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 146 L C 1.895 178.874 176.870 0.182 0.000 1.076 146 L CA 2.011 56.875 54.840 0.041 0.000 0.749 146 L CB -1.412 40.716 42.059 0.115 0.000 0.893 146 L HN 0.787 nan 8.230 nan 0.000 0.432 147 T N -0.686 114.058 114.554 0.318 0.000 2.684 147 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 147 T C 1.694 176.571 174.700 0.296 0.000 1.036 147 T CA 1.858 64.174 62.100 0.359 0.000 1.148 147 T CB -0.260 68.735 68.868 0.211 0.000 0.863 147 T HN 0.458 nan 8.240 nan 0.000 0.436 148 E N 0.561 120.891 120.200 0.216 0.000 2.106 148 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 148 E C 2.130 178.784 176.600 0.090 0.000 0.984 148 E CA 0.610 57.133 56.400 0.204 0.000 0.806 148 E CB -0.267 29.518 29.700 0.142 0.000 0.750 148 E HN 0.243 nan 8.360 nan 0.000 0.458 149 L N 0.216 121.393 121.223 -0.076 0.000 2.012 149 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 149 L C 1.829 178.469 176.870 -0.383 0.000 1.073 149 L CA 1.765 56.426 54.840 -0.298 0.000 0.748 149 L CB -0.400 41.317 42.059 -0.570 0.000 0.891 149 L HN -0.001 nan 8.230 nan 0.000 0.431 150 F N -1.601 118.242 119.950 -0.178 0.000 2.206 150 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 150 F C 2.209 177.897 175.800 -0.186 0.000 1.090 150 F CA 1.225 59.072 58.000 -0.256 0.000 1.323 150 F CB -1.024 37.791 39.000 -0.309 0.000 1.028 150 F HN 0.050 nan 8.300 nan 0.000 0.492 151 Y N 0.056 120.437 120.300 0.134 0.000 2.181 151 Y HA -0.204 4.346 4.550 -0.000 0.000 0.288 151 Y C 2.377 178.301 175.900 0.041 0.000 1.146 151 Y CA 1.171 59.318 58.100 0.079 0.000 1.164 151 Y CB -1.052 37.448 38.460 0.066 0.000 0.982 151 Y HN -0.004 nan 8.280 nan 0.000 0.515 152 L N -0.848 120.471 121.223 0.161 0.000 2.046 152 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 152 L C 1.978 178.879 176.870 0.052 0.000 1.077 152 L CA 1.265 56.156 54.840 0.085 0.000 0.747 152 L CB -0.543 41.540 42.059 0.039 0.000 0.896 152 L HN 0.228 nan 8.230 nan 0.000 0.432 153 L N -0.864 120.365 121.223 0.010 0.000 2.599 153 L HA -0.030 4.310 4.340 -0.000 0.000 0.230 153 L C 0.388 177.285 176.870 0.045 0.000 1.141 153 L CA 0.029 54.874 54.840 0.009 0.000 0.877 153 L CB -0.302 41.726 42.059 -0.051 0.000 1.009 153 L HN 0.301 nan 8.230 nan 0.000 0.447 154 D N 0.878 121.319 120.400 0.068 0.000 2.746 154 D HA -0.167 4.473 4.640 -0.000 0.000 0.236 154 D C -0.066 176.266 176.300 0.052 0.000 1.129 154 D CA 0.671 54.714 54.000 0.071 0.000 0.691 154 D CB -0.284 40.555 40.800 0.065 0.000 1.077 154 D HN 0.257 nan 8.370 nan 0.000 0.432 155 E N -0.114 120.120 120.200 0.057 0.000 2.299 155 E HA 0.566 4.916 4.350 -0.000 0.000 0.265 155 E C -2.234 174.334 176.600 -0.052 0.000 0.911 155 E CA -1.678 54.747 56.400 0.041 0.000 0.789 155 E CB 1.215 30.993 29.700 0.130 0.000 1.246 155 E HN 0.087 nan 8.360 nan 0.000 0.427 156 P HA 0.081 nan 4.420 nan 0.000 0.275 156 P C -0.489 176.448 177.300 -0.606 0.000 1.228 156 P CA -0.250 62.700 63.100 -0.249 0.000 0.786 156 P CB 0.185 31.782 31.700 -0.173 0.000 0.927 157 Y N 1.486 121.360 120.300 -0.711 0.000 2.729 157 Y HA 0.257 4.807 4.550 -0.000 0.000 0.331 157 Y C 0.501 175.882 175.900 -0.865 0.000 1.208 157 Y CA 0.826 58.328 58.100 -0.998 0.000 1.521 157 Y CB -0.313 37.878 38.460 -0.448 0.000 1.233 157 Y HN 0.431 nan 8.280 nan 0.000 0.539 158 K N 4.285 123.728 120.400 -1.595 0.000 2.426 158 K HA 0.770 5.090 4.320 -0.000 0.000 0.254 158 K C -0.059 176.152 176.600 -0.649 0.000 0.936 158 K CA -0.249 55.590 56.287 -0.747 0.000 0.801 158 K CB 1.316 33.553 32.500 -0.438 0.000 1.139 158 K HN 0.912 nan 8.250 nan 0.000 0.424 159 A N 0.592 123.236 122.820 -0.295 0.000 2.345 159 A HA 0.458 4.778 4.320 -0.000 0.000 0.225 159 A C 0.931 178.513 177.584 -0.003 0.000 1.243 159 A CA 1.118 53.103 52.037 -0.087 0.000 0.875 159 A CB -0.522 18.570 19.000 0.153 0.000 0.929 159 A HN 1.190 nan 8.150 nan 0.000 0.502 160 D N -0.033 120.359 120.400 -0.014 0.000 2.849 160 D HA 0.527 5.167 4.640 -0.000 0.000 0.314 160 D C -0.292 176.029 176.300 0.034 0.000 1.210 160 D CA -0.055 53.968 54.000 0.037 0.000 0.756 160 D CB 0.030 40.860 40.800 0.049 0.000 1.222 160 D HN 0.191 nan 8.370 nan 0.000 0.521 161 S N 0.328 116.058 115.700 0.051 0.000 2.586 161 S HA 0.649 5.119 4.470 -0.000 0.000 0.274 161 S C 1.096 175.688 174.600 -0.012 0.000 1.281 161 S CA -0.190 58.046 58.200 0.059 0.000 1.035 161 S CB 1.543 64.866 63.200 0.204 0.000 0.962 161 S HN 0.806 nan 8.310 nan 0.000 0.512 162 T N -0.273 114.244 114.554 -0.061 0.000 2.788 162 T HA 0.193 4.543 4.350 -0.000 0.000 0.287 162 T C 0.569 175.190 174.700 -0.132 0.000 1.007 162 T CA -0.423 61.629 62.100 -0.081 0.000 1.005 162 T CB 0.327 69.141 68.868 -0.090 0.000 1.012 162 T HN 0.377 nan 8.240 nan 0.000 0.530 163 D N -0.097 120.256 120.400 -0.079 0.000 2.117 163 D HA -0.050 4.590 4.640 -0.000 0.000 0.197 163 D C 2.205 178.409 176.300 -0.160 0.000 0.987 163 D CA 1.170 55.135 54.000 -0.057 0.000 0.829 163 D CB -0.332 40.509 40.800 0.069 0.000 0.961 163 D HN 0.678 nan 8.370 nan 0.000 0.460 164 E N 0.118 120.214 120.200 -0.172 0.000 2.274 164 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 164 E C 1.797 178.213 176.600 -0.306 0.000 0.996 164 E CA 0.628 56.890 56.400 -0.229 0.000 0.840 164 E CB -0.090 29.496 29.700 -0.190 0.000 0.772 164 E HN 0.420 nan 8.360 nan 0.000 0.491 165 E N -0.385 119.612 120.200 -0.340 0.000 2.106 165 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 165 E C 2.217 178.254 176.600 -0.938 0.000 0.984 165 E CA 1.192 57.261 56.400 -0.552 0.000 0.806 165 E CB -0.095 29.349 29.700 -0.425 0.000 0.750 165 E HN 0.350 nan 8.360 nan 0.000 0.458 166 L N 0.767 121.611 121.223 -0.632 0.000 2.056 166 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 166 L C 2.281 178.970 176.870 -0.302 0.000 1.078 166 L CA 1.224 55.762 54.840 -0.504 0.000 0.749 166 L CB -0.164 41.511 42.059 -0.639 0.000 0.901 166 L HN -0.021 nan 8.230 nan 0.000 0.433 167 K N -0.006 120.239 120.400 -0.259 0.000 2.063 167 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 167 K C 2.400 178.906 176.600 -0.158 0.000 1.048 167 K CA 1.754 57.943 56.287 -0.163 0.000 0.928 167 K CB -0.405 31.802 32.500 -0.490 0.000 0.713 167 K HN 0.421 nan 8.250 nan 0.000 0.442 168 E N 1.092 121.119 120.200 -0.289 0.000 2.049 168 E HA -0.244 4.106 4.350 -0.000 0.000 0.198 168 E C 1.867 178.384 176.600 -0.138 0.000 1.007 168 E CA 1.998 58.250 56.400 -0.247 0.000 0.809 168 E CB -1.251 28.253 29.700 -0.326 0.000 0.749 168 E HN 0.404 nan 8.360 nan 0.000 0.450 169 Y N 0.528 120.766 120.300 -0.103 0.000 2.165 169 Y HA -0.033 4.517 4.550 -0.000 0.000 0.286 169 Y C 2.518 178.366 175.900 -0.086 0.000 1.155 169 Y CA 1.105 59.135 58.100 -0.116 0.000 1.164 169 Y CB -0.912 37.431 38.460 -0.195 0.000 0.978 169 Y HN 0.158 nan 8.280 nan 0.000 0.513 170 L N -0.397 120.878 121.223 0.086 0.000 2.042 170 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 170 L C 2.593 179.437 176.870 -0.044 0.000 1.076 170 L CA 1.489 56.371 54.840 0.071 0.000 0.749 170 L CB -0.460 41.693 42.059 0.157 0.000 0.893 170 L HN 0.152 nan 8.230 nan 0.000 0.432 171 R N -0.267 120.149 120.500 -0.140 0.000 2.066 171 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 171 R C 2.319 178.579 176.300 -0.066 0.000 1.131 171 R CA 1.123 57.092 56.100 -0.217 0.000 0.955 171 R CB -0.428 29.756 30.300 -0.194 0.000 0.851 171 R HN 0.302 nan 8.270 nan 0.000 0.432 172 L N 0.706 121.918 121.223 -0.019 0.000 2.012 172 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 172 L C 2.448 179.333 176.870 0.024 0.000 1.073 172 L CA 1.356 56.205 54.840 0.015 0.000 0.748 172 L CB -0.380 41.707 42.059 0.047 0.000 0.891 172 L HN 0.241 nan 8.230 nan 0.000 0.431 173 L N -1.409 119.834 121.223 0.032 0.000 2.056 173 L HA -0.203 4.137 4.340 -0.000 0.000 0.207 173 L C 2.825 179.725 176.870 0.050 0.000 1.078 173 L CA 1.156 56.018 54.840 0.037 0.000 0.749 173 L CB -0.436 41.645 42.059 0.036 0.000 0.901 173 L HN 0.239 nan 8.230 nan 0.000 0.433 174 S N -0.114 115.627 115.700 0.068 0.000 2.370 174 S HA -0.225 4.245 4.470 -0.000 0.000 0.226 174 S C 1.518 176.163 174.600 0.074 0.000 1.033 174 S CA 1.746 60.010 58.200 0.106 0.000 1.011 174 S CB -0.237 63.089 63.200 0.210 0.000 0.852 174 S HN 0.408 nan 8.310 nan 0.000 0.457 175 D N 0.573 121.002 120.400 0.048 0.000 2.263 175 D HA -0.014 4.626 4.640 -0.000 0.000 0.208 175 D C 1.883 178.202 176.300 0.031 0.000 0.971 175 D CA 0.572 54.595 54.000 0.037 0.000 0.867 175 D CB -0.177 40.637 40.800 0.023 0.000 0.929 175 D HN 0.276 nan 8.370 nan 0.000 0.492 176 K N -0.905 119.512 120.400 0.030 0.000 2.459 176 K HA 0.286 4.606 4.320 -0.000 0.000 0.193 176 K C 1.497 178.105 176.600 0.012 0.000 1.030 176 K CA 0.558 56.857 56.287 0.020 0.000 1.026 176 K CB 0.716 33.228 32.500 0.020 0.000 0.809 176 K HN 0.448 nan 8.250 nan 0.000 0.504 177 G N -0.436 108.377 108.800 0.021 0.000 4.386 177 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.185 177 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.185 177 G C -2.442 172.472 174.900 0.023 0.000 1.725 177 G CA -0.694 44.414 45.100 0.013 0.000 0.941 177 G HN 0.329 nan 8.290 nan 0.000 0.315 178 P HA 0.192 nan 4.420 nan 0.000 0.264 178 P C 0.525 177.851 177.300 0.043 0.000 1.193 178 P CA 0.406 63.525 63.100 0.033 0.000 0.763 178 P CB 1.093 32.820 31.700 0.045 0.000 0.810 179 Q N 2.580 122.390 119.800 0.016 0.000 2.167 179 Q HA -0.041 4.299 4.340 -0.000 0.000 0.202 179 Q C -0.197 175.786 176.000 -0.028 0.000 0.970 179 Q CA 1.167 56.965 55.803 -0.008 0.000 0.855 179 Q CB 0.254 28.971 28.738 -0.035 0.000 0.911 179 Q HN 0.252 nan 8.270 nan 0.000 0.438 180 V N 1.238 121.149 119.914 -0.004 0.000 2.487 180 V HA 0.383 4.503 4.120 -0.000 0.000 0.298 180 V C -0.754 175.380 176.094 0.067 0.000 1.028 180 V CA -0.735 61.567 62.300 0.003 0.000 0.860 180 V CB 1.889 33.698 31.823 -0.024 0.000 0.991 180 V HN -0.073 nan 8.190 nan 0.000 0.427 181 V N 6.236 126.222 119.914 0.121 0.000 2.531 181 V HA 0.579 4.699 4.120 -0.000 0.000 0.301 181 V C -0.462 175.734 176.094 0.171 0.000 1.034 181 V CA -0.424 61.961 62.300 0.142 0.000 0.865 181 V CB 1.962 33.880 31.823 0.158 0.000 0.995 181 V HN 0.715 nan 8.190 nan 0.000 0.424 182 I N 5.454 126.126 120.570 0.169 0.000 2.436 182 I HA 0.525 4.695 4.170 -0.000 0.000 0.289 182 I C -0.697 175.511 176.117 0.152 0.000 1.010 182 I CA -0.469 60.955 61.300 0.206 0.000 1.098 182 I CB 2.064 40.245 38.000 0.301 0.000 1.266 182 I HN 0.422 nan 8.210 nan 0.000 0.434 183 I N 5.342 126.000 120.570 0.148 0.000 2.339 183 I HA 0.287 4.457 4.170 -0.000 0.000 0.290 183 I C 0.606 176.749 176.117 0.043 0.000 0.994 183 I CA -0.345 61.004 61.300 0.081 0.000 1.191 183 I CB 1.646 39.685 38.000 0.065 0.000 1.343 183 I HN 0.611 nan 8.210 nan 0.000 0.458 184 T N 0.802 115.323 114.554 -0.056 0.000 2.912 184 T HA 0.378 4.728 4.350 -0.000 0.000 0.280 184 T C 0.551 175.235 174.700 -0.028 0.000 0.989 184 T CA -0.519 61.492 62.100 -0.149 0.000 0.995 184 T CB 1.515 70.143 68.868 -0.400 0.000 1.077 184 T HN 0.635 nan 8.240 nan 0.000 0.531 185 S N -0.936 114.750 115.700 -0.022 0.000 3.698 185 S HA -0.109 4.361 4.470 -0.000 0.000 0.338 185 S C 0.125 174.770 174.600 0.075 0.000 1.089 185 S CA 0.364 58.586 58.200 0.037 0.000 0.991 185 S CB -2.332 60.912 63.200 0.073 0.000 0.909 185 S HN 0.920 nan 8.310 nan 0.000 0.485 186 V N 2.513 122.479 119.914 0.086 0.000 2.408 186 V HA 0.273 4.393 4.120 -0.000 0.000 0.267 186 V C -1.573 174.588 176.094 0.112 0.000 1.047 186 V CA -1.708 60.663 62.300 0.119 0.000 0.937 186 V CB 0.515 32.453 31.823 0.192 0.000 0.999 186 V HN 0.120 nan 8.190 nan 0.000 0.472 187 P HA 0.109 nan 4.420 nan 0.000 0.269 187 P C -0.500 176.860 177.300 0.100 0.000 1.217 187 P CA 0.073 63.227 63.100 0.090 0.000 0.783 187 P CB 0.496 32.254 31.700 0.097 0.000 0.898 188 V N 1.090 121.053 119.914 0.081 0.000 2.732 188 V HA 0.227 4.347 4.120 -0.000 0.000 0.310 188 V C 0.134 176.292 176.094 0.106 0.000 1.053 188 V CA -0.622 61.741 62.300 0.105 0.000 0.957 188 V CB 1.124 32.993 31.823 0.078 0.000 1.018 188 V HN 0.541 nan 8.190 nan 0.000 0.452 189 H N 2.126 121.229 119.070 0.054 0.000 2.878 189 H HA 0.443 4.999 4.556 -0.000 0.000 0.290 189 H C 0.894 176.242 175.328 0.034 0.000 1.065 189 H CA 1.654 57.728 56.048 0.042 0.000 1.477 189 H CB 0.136 29.924 29.762 0.043 0.000 1.484 189 H HN 1.070 nan 8.280 nan 0.000 0.504 190 D N 3.003 123.301 120.400 -0.171 0.000 3.028 190 D HA -0.169 4.471 4.640 -0.000 0.000 0.207 190 D C -0.074 176.219 176.300 -0.012 0.000 1.100 190 D CA 1.154 55.106 54.000 -0.079 0.000 0.995 190 D CB -1.719 39.099 40.800 0.030 0.000 1.108 190 D HN 0.672 nan 8.370 nan 0.000 0.421 191 E N -0.533 119.670 120.200 0.004 0.000 3.108 191 E HA 0.297 4.647 4.350 -0.000 0.000 0.228 191 E C -2.185 174.420 176.600 0.010 0.000 1.176 191 E CA -0.905 55.505 56.400 0.015 0.000 0.881 191 E CB 1.950 31.669 29.700 0.031 0.000 1.354 191 E HN 0.428 nan 8.360 nan 0.000 0.400 192 P HA -0.099 nan 4.420 nan 0.000 0.237 192 P C 1.061 178.367 177.300 0.009 0.000 1.178 192 P CA 1.025 64.130 63.100 0.008 0.000 0.766 192 P CB 0.042 31.747 31.700 0.009 0.000 0.876 193 H N -0.492 118.584 119.070 0.010 0.000 2.551 193 H HA 0.280 4.836 4.556 -0.000 0.000 0.266 193 H C 0.911 176.241 175.328 0.003 0.000 0.964 193 H CA 0.143 56.198 56.048 0.012 0.000 1.180 193 H CB -0.305 29.472 29.762 0.025 0.000 1.408 193 H HN 0.194 nan 8.280 nan 0.000 0.563 194 K N -0.147 120.248 120.400 -0.009 0.000 2.123 194 K HA 0.549 4.869 4.320 -0.000 0.000 0.248 194 K C -0.285 176.279 176.600 -0.060 0.000 0.969 194 K CA -0.255 56.008 56.287 -0.041 0.000 0.882 194 K CB 2.089 34.578 32.500 -0.017 0.000 1.080 194 K HN 0.325 nan 8.250 nan 0.000 0.441 195 T N -0.759 113.715 114.554 -0.132 0.000 2.838 195 T HA 0.577 4.927 4.350 -0.000 0.000 0.292 195 T C -1.385 173.253 174.700 -0.103 0.000 1.113 195 T CA -0.596 61.440 62.100 -0.106 0.000 1.008 195 T CB 1.347 70.127 68.868 -0.146 0.000 1.259 195 T HN 0.683 nan 8.240 nan 0.000 0.520 196 S N 0.335 116.018 115.700 -0.027 0.000 2.618 196 S HA 0.822 5.292 4.470 -0.000 0.000 0.277 196 S C -1.573 173.040 174.600 0.022 0.000 1.138 196 S CA -0.649 57.541 58.200 -0.016 0.000 0.844 196 S CB 1.482 64.702 63.200 0.034 0.000 1.127 196 S HN 0.678 nan 8.310 nan 0.000 0.474 197 V N 1.849 121.735 119.914 -0.047 0.000 2.656 197 V HA 0.596 4.716 4.120 -0.000 0.000 0.307 197 V C -1.700 174.357 176.094 -0.061 0.000 1.051 197 V CA -0.563 61.750 62.300 0.021 0.000 0.893 197 V CB 1.372 33.213 31.823 0.030 0.000 0.999 197 V HN 0.923 nan 8.190 nan 0.000 0.426 198 Y N 1.846 122.182 120.300 0.060 0.000 2.446 198 Y HA 0.855 5.405 4.550 -0.000 0.000 0.345 198 Y C 0.267 176.263 175.900 0.159 0.000 0.984 198 Y CA -0.553 57.606 58.100 0.100 0.000 1.058 198 Y CB 2.366 40.880 38.460 0.089 0.000 1.220 198 Y HN 0.821 nan 8.280 nan 0.000 0.455 199 A N 2.116 125.149 122.820 0.355 0.000 2.572 199 A HA 0.753 5.073 4.320 -0.000 0.000 0.295 199 A C -2.521 175.279 177.584 0.360 0.000 1.072 199 A CA -0.724 51.512 52.037 0.331 0.000 0.691 199 A CB 1.628 20.799 19.000 0.285 0.000 1.291 199 A HN 0.651 nan 8.150 nan 0.000 0.404 200 Y N 1.612 121.965 120.300 0.088 0.000 2.492 200 Y HA 0.681 5.231 4.550 -0.000 0.000 0.346 200 Y C -1.093 174.767 175.900 -0.067 0.000 0.997 200 Y CA -1.224 56.789 58.100 -0.145 0.000 1.025 200 Y CB 1.970 40.261 38.460 -0.282 0.000 1.263 200 Y HN 0.665 nan 8.280 nan 0.000 0.454 201 N N 4.758 122.895 118.700 -0.939 0.000 2.491 201 N HA 0.254 4.994 4.740 -0.000 0.000 0.274 201 N C 0.404 175.236 175.510 -1.129 0.000 1.023 201 N CA -0.495 52.134 53.050 -0.702 0.000 0.902 201 N CB 1.451 39.797 38.487 -0.236 0.000 1.267 201 N HN 0.971 nan 8.380 nan 0.000 0.503 202 R N 2.091 122.089 120.500 -0.837 0.000 2.120 202 R HA -0.086 4.254 4.340 -0.000 0.000 0.234 202 R C 0.016 176.174 176.300 -0.236 0.000 1.123 202 R CA 1.165 57.004 56.100 -0.436 0.000 0.975 202 R CB 0.169 30.438 30.300 -0.053 0.000 0.866 202 R HN 0.475 nan 8.270 nan 0.000 0.446 203 Q N -0.150 119.529 119.800 -0.202 0.000 2.324 203 Q HA 0.194 4.534 4.340 -0.000 0.000 0.257 203 Q C 0.194 176.128 176.000 -0.109 0.000 1.080 203 Q CA 0.920 56.657 55.803 -0.111 0.000 0.907 203 Q CB 0.766 29.458 28.738 -0.077 0.000 1.274 203 Q HN 0.439 nan 8.270 nan 0.000 0.434 204 G N 4.279 113.035 108.800 -0.074 0.000 2.195 204 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.246 204 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.246 204 G C 0.418 175.279 174.900 -0.064 0.000 0.984 204 G CA 0.080 45.152 45.100 -0.047 0.000 0.633 204 G HN 0.958 nan 8.290 nan 0.000 0.525 205 N N -0.418 118.202 118.700 -0.134 0.000 2.727 205 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 205 N C 0.254 175.719 175.510 -0.074 0.000 1.048 205 N CA 1.770 54.780 53.050 -0.067 0.000 0.714 205 N CB -0.797 37.746 38.487 0.094 0.000 0.959 205 N HN 0.936 nan 8.380 nan 0.000 0.544 206 R N 0.358 120.697 120.500 -0.269 0.000 2.604 206 R HA 0.434 4.774 4.340 -0.000 0.000 0.287 206 R C -0.728 175.334 176.300 -0.397 0.000 0.970 206 R CA -0.555 55.393 56.100 -0.254 0.000 0.946 206 R CB 0.917 31.079 30.300 -0.230 0.000 1.127 206 R HN 0.142 nan 8.270 nan 0.000 0.473 207 Y N 0.605 120.708 120.300 -0.328 0.000 2.377 207 Y HA 0.358 4.908 4.550 -0.000 0.000 0.339 207 Y C -0.539 175.034 175.900 -0.545 0.000 1.011 207 Y CA -0.478 57.504 58.100 -0.197 0.000 1.093 207 Y CB 1.360 39.800 38.460 -0.034 0.000 1.201 207 Y HN 0.470 nan 8.280 nan 0.000 0.455 208 W N 2.080 123.462 121.300 0.136 0.000 2.781 208 W HA 0.707 5.367 4.660 0.000 0.000 0.345 208 W C -0.713 175.685 176.519 -0.202 0.000 1.085 208 W CA -1.055 56.263 57.345 -0.045 0.000 1.198 208 W CB 1.791 31.223 29.460 -0.047 0.000 1.423 208 W HN 0.173 nan 8.180 nan 0.000 0.532 209 K N 1.413 121.646 120.400 -0.278 0.000 2.468 209 K HA 0.706 5.025 4.320 -0.000 0.000 0.252 209 K C -2.009 174.186 176.600 -0.674 0.000 0.932 209 K CA -0.791 55.084 56.287 -0.687 0.000 0.794 209 K CB 2.658 34.560 32.500 -0.997 0.000 1.241 209 K HN 0.427 nan 8.250 nan 0.000 0.428 210 V N 2.507 122.205 119.914 -0.359 0.000 2.789 210 V HA 0.588 4.708 4.120 -0.000 0.000 0.311 210 V C -1.299 174.767 176.094 -0.046 0.000 1.073 210 V CA -0.186 62.055 62.300 -0.099 0.000 0.921 210 V CB 2.254 34.094 31.823 0.028 0.000 1.009 210 V HN 0.880 nan 8.190 nan 0.000 0.426 211 T N 5.515 120.120 114.554 0.085 0.000 2.794 211 T HA 0.550 4.900 4.350 -0.000 0.000 0.280 211 T C -0.626 174.061 174.700 -0.021 0.000 0.987 211 T CA -0.227 61.894 62.100 0.035 0.000 0.993 211 T CB 0.712 69.638 68.868 0.096 0.000 0.939 211 T HN 0.870 nan 8.240 nan 0.000 0.449 212 C N 5.568 124.778 119.300 -0.149 0.000 2.408 212 C HA 0.516 4.976 4.460 -0.000 0.000 0.321 212 C C -2.059 172.758 174.990 -0.289 0.000 1.245 212 C CA -1.684 57.141 59.018 -0.322 0.000 1.523 212 C CB 1.521 28.703 27.740 -0.929 0.000 2.178 212 C HN 0.618 nan 8.230 nan 0.000 0.488 213 P HA 0.224 nan 4.420 nan 0.000 0.212 213 P C -1.193 176.204 177.300 0.163 0.000 1.816 213 P CA 0.335 63.455 63.100 0.034 0.000 0.944 213 P CB -0.423 31.334 31.700 0.095 0.000 1.896 214 Y N -1.487 118.848 120.300 0.059 0.000 2.713 214 Y HA 0.608 5.158 4.550 0.000 0.000 0.335 214 Y C -1.896 174.024 175.900 0.033 0.000 1.222 214 Y CA -1.771 56.369 58.100 0.067 0.000 1.061 214 Y CB 0.691 39.172 38.460 0.036 0.000 1.314 214 Y HN -0.232 nan 8.280 nan 0.000 0.453 215 L N 3.148 124.527 121.223 0.259 0.000 2.366 215 L HA 0.442 4.781 4.340 -0.000 0.000 0.266 215 L C -1.942 175.077 176.870 0.249 0.000 1.010 215 L CA -1.728 53.147 54.840 0.057 0.000 0.879 215 L CB 2.009 43.864 42.059 -0.340 0.000 1.228 215 L HN 0.512 nan 8.230 nan 0.000 0.439 216 P HA -0.134 nan 4.420 nan 0.000 0.221 216 P C 1.341 178.823 177.300 0.304 0.000 1.150 216 P CA 0.803 64.128 63.100 0.375 0.000 0.800 216 P CB 0.452 32.356 31.700 0.340 0.000 0.787 217 A N -0.076 122.878 122.820 0.223 0.000 2.076 217 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 217 A C 1.969 179.699 177.584 0.242 0.000 1.160 217 A CA 1.155 53.315 52.037 0.205 0.000 0.653 217 A CB -1.882 17.223 19.000 0.175 0.000 0.801 217 A HN 0.339 nan 8.150 nan 0.000 0.455 218 H N -3.338 115.775 119.070 0.071 0.000 2.559 218 H HA -0.000 4.556 4.556 -0.000 0.000 0.273 218 H C -0.606 174.484 175.328 -0.397 0.000 1.000 218 H CA 0.419 56.364 56.048 -0.172 0.000 1.195 218 H CB 0.047 29.652 29.762 -0.263 0.000 1.368 218 H HN 0.603 nan 8.280 nan 0.000 0.592 219 Y N 0.217 120.613 120.300 0.161 0.000 2.488 219 Y HA 0.265 4.815 4.550 -0.000 0.000 0.330 219 Y C -2.426 173.492 175.900 0.029 0.000 1.013 219 Y CA -3.092 55.066 58.100 0.096 0.000 1.304 219 Y CB 1.078 39.593 38.460 0.091 0.000 1.098 219 Y HN -0.059 nan 8.280 nan 0.000 0.498 220 P HA 0.044 nan 4.420 nan 0.000 0.261 220 P C 0.941 178.220 177.300 -0.035 0.000 1.173 220 P CA 1.758 64.768 63.100 -0.150 0.000 0.760 220 P CB 0.599 31.929 31.700 -0.618 0.000 0.783 221 G N 2.166 110.957 108.800 -0.016 0.000 2.176 221 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.232 221 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.232 221 G C 1.130 176.100 174.900 0.117 0.000 0.986 221 G CA 0.415 45.543 45.100 0.047 0.000 0.643 221 G HN 0.455 nan 8.290 nan 0.000 0.522 222 T N 0.659 115.295 114.554 0.136 0.000 2.929 222 T HA 0.087 4.437 4.350 -0.000 0.000 0.271 222 T C 2.420 177.245 174.700 0.209 0.000 1.085 222 T CA 2.046 64.239 62.100 0.155 0.000 1.125 222 T CB -0.325 68.629 68.868 0.142 0.000 0.874 222 T HN 0.900 nan 8.240 nan 0.000 0.494 223 G N 1.458 110.379 108.800 0.201 0.000 2.421 223 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.217 223 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.217 223 G C 1.270 176.361 174.900 0.318 0.000 1.143 223 G CA 0.529 45.778 45.100 0.249 0.000 0.784 223 G HN 0.394 nan 8.290 nan 0.000 0.541 224 D N 0.545 121.103 120.400 0.264 0.000 2.117 224 D HA -0.076 4.564 4.640 -0.000 0.000 0.198 224 D C 2.650 179.101 176.300 0.252 0.000 0.982 224 D CA 1.380 55.542 54.000 0.271 0.000 0.828 224 D CB -0.594 40.304 40.800 0.164 0.000 0.967 224 D HN 0.173 nan 8.370 nan 0.000 0.464 225 T N 0.873 115.560 114.554 0.222 0.000 2.684 225 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 225 T C 1.721 176.561 174.700 0.233 0.000 1.036 225 T CA 0.830 63.062 62.100 0.220 0.000 1.148 225 T CB -0.530 68.478 68.868 0.234 0.000 0.863 225 T HN 0.108 nan 8.240 nan 0.000 0.436 226 F N 1.944 121.968 119.950 0.123 0.000 2.069 226 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 226 F C 2.501 178.323 175.800 0.037 0.000 1.113 226 F CA 1.654 59.712 58.000 0.096 0.000 1.214 226 F CB -0.738 38.334 39.000 0.119 0.000 0.978 226 F HN 0.075 nan 8.300 nan 0.000 0.474 227 T N -0.658 114.024 114.554 0.214 0.000 2.867 227 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 227 T C 2.176 176.703 174.700 -0.288 0.000 1.057 227 T CA 1.353 63.436 62.100 -0.027 0.000 1.136 227 T CB -0.393 68.570 68.868 0.158 0.000 0.874 227 T HN 0.230 nan 8.240 nan 0.000 0.466 228 S N 1.064 116.721 115.700 -0.072 0.000 2.356 228 S HA -0.092 4.378 4.470 -0.000 0.000 0.223 228 S C 2.330 176.813 174.600 -0.195 0.000 1.032 228 S CA 0.948 59.103 58.200 -0.075 0.000 1.005 228 S CB -0.507 62.747 63.200 0.089 0.000 0.867 228 S HN 0.287 nan 8.310 nan 0.000 0.449 229 V N 2.444 122.228 119.914 -0.217 0.000 2.358 229 V HA -0.138 3.982 4.120 -0.000 0.000 0.246 229 V C 2.216 178.122 176.094 -0.313 0.000 1.047 229 V CA 1.149 63.279 62.300 -0.284 0.000 1.035 229 V CB -0.654 30.982 31.823 -0.311 0.000 0.658 229 V HN 0.405 nan 8.190 nan 0.000 0.452 230 I N 0.447 120.770 120.570 -0.413 0.000 2.151 230 I HA -0.261 3.909 4.170 -0.000 0.000 0.243 230 I C 2.550 178.475 176.117 -0.319 0.000 1.080 230 I CA 2.192 63.249 61.300 -0.405 0.000 1.339 230 I CB -1.674 36.042 38.000 -0.472 0.000 1.039 230 I HN 0.341 nan 8.210 nan 0.000 0.409 231 T N 0.660 114.996 114.554 -0.364 0.000 2.708 231 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 231 T C 1.895 176.393 174.700 -0.337 0.000 1.037 231 T CA 1.582 63.460 62.100 -0.371 0.000 1.146 231 T CB -0.731 67.835 68.868 -0.504 0.000 0.865 231 T HN 0.546 nan 8.240 nan 0.000 0.435 232 G N 0.378 109.016 108.800 -0.270 0.000 2.408 232 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 232 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 232 G C 1.853 176.725 174.900 -0.047 0.000 1.150 232 G CA 1.177 46.184 45.100 -0.155 0.000 0.776 232 G HN 0.524 nan 8.290 nan 0.000 0.542 233 S N -0.290 115.340 115.700 -0.115 0.000 2.355 233 S HA 0.085 4.555 4.470 -0.000 0.000 0.222 233 S C 1.543 176.085 174.600 -0.096 0.000 1.031 233 S CA 0.074 58.215 58.200 -0.098 0.000 0.993 233 S CB -0.371 62.736 63.200 -0.156 0.000 0.859 233 S HN 0.243 nan 8.310 nan 0.000 0.453 237 G N 1.370 110.177 108.800 0.013 0.000 2.157 237 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.239 237 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.239 237 G C -0.341 174.541 174.900 -0.030 0.000 0.982 237 G CA 0.170 45.264 45.100 -0.009 0.000 0.650 237 G HN 0.215 nan 8.290 nan 0.000 0.527 238 D N 1.134 121.507 120.400 -0.045 0.000 2.382 238 D HA 0.482 5.122 4.640 -0.000 0.000 0.240 238 D C 1.281 177.525 176.300 -0.093 0.000 1.146 238 D CA 0.724 54.682 54.000 -0.069 0.000 0.897 238 D CB 1.204 41.952 40.800 -0.086 0.000 1.197 238 D HN 0.567 nan 8.370 nan 0.000 0.432 239 S N 0.728 116.363 115.700 -0.109 0.000 2.614 239 S HA 0.068 4.538 4.470 -0.000 0.000 0.265 239 S C 1.131 175.608 174.600 -0.205 0.000 1.303 239 S CA -0.784 57.335 58.200 -0.134 0.000 1.000 239 S CB 0.844 63.967 63.200 -0.128 0.000 0.935 239 S HN 0.385 nan 8.310 nan 0.000 0.551 240 L N 1.519 122.600 121.223 -0.236 0.000 2.012 240 L HA 0.159 4.499 4.340 -0.000 0.000 0.210 240 L C -1.688 174.893 176.870 -0.483 0.000 1.073 240 L CA 1.583 56.242 54.840 -0.302 0.000 0.748 240 L CB -1.714 40.198 42.059 -0.245 0.000 0.891 240 L HN 0.560 nan 8.230 nan 0.000 0.431 244 L N 0.876 121.978 121.223 -0.202 0.000 2.042 244 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 244 L C 1.984 178.833 176.870 -0.035 0.000 1.076 244 L CA 1.871 56.650 54.840 -0.101 0.000 0.749 244 L CB -0.565 41.452 42.059 -0.069 0.000 0.893 244 L HN 0.373 nan 8.230 nan 0.000 0.432 245 D N 0.031 120.391 120.400 -0.066 0.000 2.097 245 D HA -0.157 4.483 4.640 -0.000 0.000 0.195 245 D C 2.368 178.672 176.300 0.008 0.000 0.989 245 D CA 1.232 55.225 54.000 -0.011 0.000 0.827 245 D CB -0.146 40.633 40.800 -0.034 0.000 0.966 245 D HN 0.261 nan 8.370 nan 0.000 0.456 246 R N 0.614 121.089 120.500 -0.043 0.000 2.075 246 R HA 0.017 4.357 4.340 -0.000 0.000 0.232 246 R C 2.319 178.616 176.300 -0.006 0.000 1.126 246 R CA 1.174 57.254 56.100 -0.033 0.000 0.963 246 R CB -0.268 29.977 30.300 -0.091 0.000 0.858 246 R HN 0.103 nan 8.270 nan 0.000 0.435 247 A N 0.931 123.701 122.820 -0.084 0.000 1.877 247 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 247 A C 2.327 180.030 177.584 0.198 0.000 1.186 247 A CA 2.155 54.144 52.037 -0.080 0.000 0.620 247 A CB -1.024 17.613 19.000 -0.604 0.000 0.822 247 A HN 0.506 nan 8.150 nan 0.000 0.443 248 T N -2.075 112.631 114.554 0.254 0.000 2.812 248 T HA -0.211 4.139 4.350 -0.000 0.000 0.264 248 T C 2.028 176.881 174.700 0.256 0.000 1.042 248 T CA 1.517 63.836 62.100 0.366 0.000 1.140 248 T CB -0.523 68.556 68.868 0.352 0.000 0.870 248 T HN 0.573 nan 8.240 nan 0.000 0.445 249 Q N -0.175 119.730 119.800 0.175 0.000 2.061 249 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 249 Q C 2.073 178.130 176.000 0.095 0.000 0.984 249 Q CA 1.677 57.553 55.803 0.122 0.000 0.846 249 Q CB -0.454 28.343 28.738 0.099 0.000 0.902 249 Q HN 0.538 nan 8.270 nan 0.000 0.421 250 F N 0.846 120.778 119.950 -0.029 0.000 2.069 250 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 250 F C 1.899 177.624 175.800 -0.125 0.000 1.113 250 F CA 1.614 59.574 58.000 -0.066 0.000 1.214 250 F CB -0.278 38.687 39.000 -0.058 0.000 0.978 250 F HN 0.104 nan 8.300 nan 0.000 0.474 251 I N -0.393 120.143 120.570 -0.057 0.000 2.208 251 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 251 I C 2.355 178.105 176.117 -0.611 0.000 1.097 251 I CA 1.183 62.277 61.300 -0.343 0.000 1.363 251 I CB -0.569 37.265 38.000 -0.277 0.000 1.051 251 I HN 0.251 nan 8.210 nan 0.000 0.413 252 L N 0.672 121.628 121.223 -0.445 0.000 2.017 252 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 252 L C 2.494 179.155 176.870 -0.348 0.000 1.073 252 L CA 1.874 56.503 54.840 -0.351 0.000 0.745 252 L CB -0.667 41.398 42.059 0.009 0.000 0.894 252 L HN 0.235 nan 8.230 nan 0.000 0.432 253 Q N -0.503 119.112 119.800 -0.309 0.000 2.084 253 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 253 Q C 2.160 177.893 176.000 -0.444 0.000 0.978 253 Q CA 1.402 57.015 55.803 -0.316 0.000 0.844 253 Q CB -0.697 27.889 28.738 -0.253 0.000 0.898 253 Q HN 0.702 nan 8.270 nan 0.000 0.426 254 G N 1.096 109.548 108.800 -0.579 0.000 2.440 254 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 254 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 254 G C 1.410 175.949 174.900 -0.602 0.000 1.154 254 G CA 0.831 45.585 45.100 -0.577 0.000 0.767 254 G HN 0.225 nan 8.290 nan 0.000 0.552 255 I N -0.224 119.908 120.570 -0.730 0.000 2.193 255 I HA -0.064 4.106 4.170 -0.000 0.000 0.240 255 I C 3.011 178.440 176.117 -1.147 0.000 1.084 255 I CA 0.702 61.426 61.300 -0.960 0.000 1.365 255 I CB -0.210 37.242 38.000 -0.914 0.000 1.064 255 I HN 0.048 nan 8.210 nan 0.000 0.410 256 R N 0.867 120.801 120.500 -0.943 0.000 2.127 256 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 256 R C 2.322 178.232 176.300 -0.651 0.000 1.134 256 R CA 1.378 56.904 56.100 -0.957 0.000 0.975 256 R CB -0.464 29.615 30.300 -0.368 0.000 0.865 256 R HN 0.370 nan 8.270 nan 0.000 0.447 257 A N 0.780 123.314 122.820 -0.477 0.000 2.070 257 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 257 A C 2.116 179.553 177.584 -0.244 0.000 1.159 257 A CA 1.834 53.705 52.037 -0.276 0.000 0.656 257 A CB -0.632 18.228 19.000 -0.233 0.000 0.800 257 A HN 0.498 nan 8.150 nan 0.000 0.453 258 T N -3.551 110.691 114.554 -0.521 0.000 3.088 258 T HA 0.204 4.554 4.350 -0.000 0.000 0.259 258 T C 0.283 174.775 174.700 -0.346 0.000 1.122 258 T CA -0.204 61.490 62.100 -0.676 0.000 1.095 258 T CB -0.463 67.736 68.868 -1.116 0.000 0.930 258 T HN 0.060 nan 8.240 nan 0.000 0.508 259 F N 1.876 121.713 119.950 -0.188 0.000 2.429 259 F HA 0.591 5.117 4.527 -0.000 0.000 0.348 259 F C 1.756 177.591 175.800 0.059 0.000 1.109 259 F CA -0.481 57.464 58.000 -0.092 0.000 1.232 259 F CB 0.557 39.538 39.000 -0.031 0.000 1.157 259 F HN 0.302 nan 8.300 nan 0.000 0.564 260 G N 1.891 110.843 108.800 0.253 0.000 2.336 260 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.194 260 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.194 260 G C -0.705 174.395 174.900 0.333 0.000 0.999 260 G CA 0.018 45.287 45.100 0.282 0.000 0.669 260 G HN 0.879 nan 8.290 nan 0.000 0.482 261 Y N -1.921 118.450 120.300 0.118 0.000 2.597 261 Y HA 0.795 5.345 4.550 0.000 0.000 0.340 261 Y C -0.153 175.842 175.900 0.159 0.000 1.097 261 Y CA -1.347 56.824 58.100 0.118 0.000 1.037 261 Y CB 0.230 38.763 38.460 0.120 0.000 1.305 261 Y HN 0.692 nan 8.280 nan 0.000 0.463 262 E N 1.257 121.571 120.200 0.189 0.000 2.558 262 E HA 0.229 4.579 4.350 -0.000 0.000 0.255 262 E C -2.135 174.518 176.600 0.088 0.000 0.968 262 E CA 0.584 57.047 56.400 0.105 0.000 0.939 262 E CB -0.060 29.706 29.700 0.110 0.000 0.921 262 E HN 0.717 nan 8.360 nan 0.000 0.477 263 Y N 1.922 122.141 120.300 -0.135 0.000 2.386 263 Y HA 0.349 4.899 4.550 -0.000 0.000 0.334 263 Y C -0.725 175.152 175.900 -0.038 0.000 1.002 263 Y CA -1.330 56.686 58.100 -0.140 0.000 1.068 263 Y CB 2.371 40.644 38.460 -0.311 0.000 1.203 263 Y HN 0.597 nan 8.280 nan 0.000 0.443 264 D N 4.466 124.640 120.400 -0.377 0.000 2.374 264 D HA 0.059 4.699 4.640 -0.000 0.000 0.240 264 D C 0.279 176.405 176.300 -0.289 0.000 1.229 264 D CA 0.331 54.181 54.000 -0.251 0.000 0.895 264 D CB 0.513 41.207 40.800 -0.177 0.000 1.046 264 D HN 0.655 nan 8.370 nan 0.000 0.498 265 N N 3.151 121.815 118.700 -0.059 0.000 2.364 265 N HA -0.110 4.630 4.740 -0.000 0.000 0.183 265 N C 1.416 176.919 175.510 -0.012 0.000 1.022 265 N CA 0.498 53.566 53.050 0.030 0.000 0.883 265 N CB -0.003 38.312 38.487 -0.286 0.000 0.965 265 N HN 0.493 nan 8.380 nan 0.000 0.438 266 R N 0.876 121.315 120.500 -0.102 0.000 2.159 266 R HA -0.061 4.279 4.340 -0.000 0.000 0.237 266 R C 1.435 177.810 176.300 0.124 0.000 1.131 266 R CA 0.850 56.884 56.100 -0.109 0.000 0.982 266 R CB -0.148 29.858 30.300 -0.490 0.000 0.868 266 R HN 0.445 nan 8.270 nan 0.000 0.453 267 E N 0.168 120.430 120.200 0.102 0.000 2.409 267 E HA -0.007 4.343 4.350 -0.000 0.000 0.198 267 E C 0.799 177.547 176.600 0.247 0.000 1.024 267 E CA 0.381 56.880 56.400 0.165 0.000 0.861 267 E CB 0.116 29.815 29.700 -0.002 0.000 0.788 267 E HN 0.454 nan 8.360 nan 0.000 0.521 268 G N 1.319 110.312 108.800 0.322 0.000 2.660 268 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.247 268 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.247 268 G C -0.025 175.103 174.900 0.381 0.000 1.328 268 G CA -0.466 44.839 45.100 0.342 0.000 0.884 268 G HN 0.281 nan 8.290 nan 0.000 0.531 269 I N -1.650 119.003 120.570 0.139 0.000 2.882 269 I HA 0.547 4.717 4.170 -0.000 0.000 0.286 269 I C 1.022 177.129 176.117 -0.017 0.000 1.139 269 I CA -0.767 60.472 61.300 -0.102 0.000 1.379 269 I CB 0.508 38.343 38.000 -0.275 0.000 1.410 269 I HN 0.523 nan 8.210 nan 0.000 0.594 270 L N 4.616 125.768 121.223 -0.119 0.000 2.391 270 L HA 0.038 4.378 4.340 -0.000 0.000 0.249 270 L C 1.121 177.947 176.870 -0.074 0.000 1.308 270 L CA -0.163 54.654 54.840 -0.038 0.000 1.209 270 L CB 0.348 42.367 42.059 -0.067 0.000 1.401 270 L HN 0.792 nan 8.230 nan 0.000 0.416 271 L N 1.639 122.848 121.223 -0.023 0.000 1.989 271 L HA -0.218 4.122 4.340 -0.000 0.000 0.211 271 L C 2.082 178.970 176.870 0.030 0.000 1.071 271 L CA 2.045 56.883 54.840 -0.004 0.000 0.749 271 L CB -0.120 41.987 42.059 0.080 0.000 0.890 271 L HN 0.419 nan 8.230 nan 0.000 0.431 272 E N -1.087 119.143 120.200 0.049 0.000 2.268 272 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 272 E C 2.249 178.891 176.600 0.070 0.000 0.995 272 E CA 0.877 57.315 56.400 0.065 0.000 0.836 272 E CB -0.177 29.564 29.700 0.067 0.000 0.763 272 E HN 0.184 nan 8.360 nan 0.000 0.491 273 K N -0.055 120.365 120.400 0.034 0.000 2.305 273 K HA 0.015 4.335 4.320 -0.000 0.000 0.199 273 K C 1.741 178.349 176.600 0.014 0.000 1.047 273 K CA 0.885 57.188 56.287 0.025 0.000 0.976 273 K CB 0.049 32.544 32.500 -0.007 0.000 0.765 273 K HN 0.295 nan 8.250 nan 0.000 0.474 274 V N -2.430 117.463 119.914 -0.035 0.000 3.528 274 V HA 0.307 4.427 4.120 -0.000 0.000 0.294 274 V C 1.675 177.855 176.094 0.143 0.000 1.404 274 V CA 0.187 62.447 62.300 -0.068 0.000 1.065 274 V CB 0.128 31.725 31.823 -0.377 0.000 0.904 274 V HN 0.164 nan 8.190 nan 0.000 0.435 275 L N 1.185 122.513 121.223 0.176 0.000 2.079 275 L HA -0.070 4.270 4.340 -0.000 0.000 0.210 275 L C 2.603 179.469 176.870 -0.007 0.000 1.081 275 L CA 2.141 57.091 54.840 0.183 0.000 0.752 275 L CB -1.050 40.991 42.059 -0.029 0.000 0.896 275 L HN 0.455 nan 8.230 nan 0.000 0.433 276 H N -0.680 118.459 119.070 0.115 0.000 2.561 276 H HA 0.027 4.583 4.556 -0.000 0.000 0.278 276 H C 1.188 176.563 175.328 0.077 0.000 1.014 276 H CA 0.801 56.890 56.048 0.068 0.000 1.211 276 H CB -0.168 29.617 29.762 0.037 0.000 1.365 276 H HN 0.455 nan 8.280 nan 0.000 0.594 277 N N 0.682 119.501 118.700 0.198 0.000 2.515 277 N HA -0.036 4.704 4.740 -0.000 0.000 0.185 277 N C 1.922 177.515 175.510 0.138 0.000 1.109 277 N CA 0.093 53.242 53.050 0.166 0.000 0.903 277 N CB -0.052 38.537 38.487 0.170 0.000 0.969 277 N HN 0.369 nan 8.380 nan 0.000 0.450 278 L N 0.257 121.529 121.223 0.081 0.000 2.141 278 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 278 L C 0.542 177.391 176.870 -0.036 0.000 1.094 278 L CA 0.845 55.649 54.840 -0.059 0.000 0.763 278 L CB -0.214 41.710 42.059 -0.224 0.000 0.908 278 L HN 0.064 nan 8.230 nan 0.000 0.437 282 I N 1.297 121.873 120.570 0.009 0.000 2.404 282 I HA 0.577 4.747 4.170 -0.000 0.000 0.293 282 I C 1.058 177.184 176.117 0.015 0.000 0.992 282 I CA -0.475 60.833 61.300 0.014 0.000 1.149 282 I CB 1.026 39.027 38.000 0.001 0.000 1.315 282 I HN 0.690 nan 8.210 nan 0.000 0.446 286 S N 0.790 116.575 115.700 0.143 0.000 2.585 286 S HA 0.606 5.076 4.470 -0.000 0.000 0.273 286 S C -0.319 174.505 174.600 0.373 0.000 1.339 286 S CA 0.437 58.733 58.200 0.160 0.000 1.028 286 S CB 0.305 63.505 63.200 0.001 0.000 0.906 286 S HN 1.437 nan 8.310 nan 0.000 0.528 287 Y N -1.722 118.764 120.300 0.309 0.000 2.562 287 Y HA 0.656 5.206 4.550 -0.000 0.000 0.345 287 Y C -0.514 175.568 175.900 0.303 0.000 1.045 287 Y CA -1.520 56.774 58.100 0.324 0.000 1.028 287 Y CB 0.816 39.361 38.460 0.141 0.000 1.297 287 Y HN 0.750 nan 8.280 nan 0.000 0.463 288 E N 2.376 122.683 120.200 0.178 0.000 2.289 288 E HA 0.342 4.692 4.350 -0.000 0.000 0.278 288 E C -1.246 175.274 176.600 -0.133 0.000 1.032 288 E CA -0.542 55.641 56.400 -0.361 0.000 0.854 288 E CB 0.706 30.058 29.700 -0.580 0.000 1.046 288 E HN 0.777 nan 8.360 nan 0.000 0.409 289 L N 6.088 127.205 121.223 -0.176 0.000 2.295 289 L HA 0.232 4.572 4.340 -0.000 0.000 0.288 289 L C 0.083 176.901 176.870 -0.086 0.000 1.079 289 L CA -0.302 54.495 54.840 -0.071 0.000 0.830 289 L CB 0.205 42.239 42.059 -0.042 0.000 1.200 289 L HN 0.589 nan 8.230 nan 0.000 0.438 290 I N 0.000 120.534 120.570 -0.060 0.000 2.984 290 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 290 I CA 0.000 61.264 61.300 -0.060 0.000 1.566 290 I CB 0.000 37.977 38.000 -0.038 0.000 1.214 290 I HN 0.000 nan 8.210 nan 0.000 0.494