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 1nb3_1_B DATA FIRST_RESID 1 DATA SEQUENCE YPPSMDWRKG NFVSPVKNQG ScGSCWTFST TGALESAVAI ATGKMLSLAE DATA SEQUENCE QQLVDcAFNN HGcQGGLPSQ AFEYIRYKGI MGEDTYPYKG QDDHcKFQPX DATA SEQUENCE XKAIAFVKDV ANITMNDEEA MVEAVLYNPV SFAFEVXTND FLMYRKGIYS DATA SEQUENCE STScDKVNHA VLAVGYGIPY WIVKNSWGPQ WGMNGYFLIE RGXXKXXNMc DATA SEQUENCE GLAACASYPI PV 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 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.882 175.900 -0.030 0.000 1.272 1 Y CA 0.000 58.067 58.100 -0.055 0.000 1.940 1 Y CB 0.000 38.408 38.460 -0.086 0.000 1.050 2 P HA 0.270 nan 4.420 nan 0.000 0.271 2 P C -1.799 175.603 177.300 0.170 0.000 1.216 2 P CA -1.110 62.047 63.100 0.095 0.000 0.771 2 P CB 0.743 32.454 31.700 0.018 0.000 0.864 3 P HA -0.140 nan 4.420 nan 0.000 0.218 3 P C -0.102 177.296 177.300 0.163 0.000 1.146 3 P CA 1.330 64.463 63.100 0.055 0.000 0.813 3 P CB 0.392 32.082 31.700 -0.017 0.000 0.778 4 S N -1.004 114.736 115.700 0.067 0.000 2.715 4 S HA 0.729 5.199 4.470 -0.000 0.000 0.307 4 S C -0.402 173.872 174.600 -0.543 0.000 1.119 4 S CA -0.455 57.636 58.200 -0.181 0.000 0.937 4 S CB 1.602 64.697 63.200 -0.175 0.000 1.150 4 S HN -0.069 nan 8.310 nan 0.000 0.521 5 M N 2.839 121.937 119.600 -0.837 0.000 2.390 5 M HA 0.338 4.818 4.480 -0.000 0.000 0.235 5 M C -2.727 173.208 176.300 -0.607 0.000 0.977 5 M CA -0.801 53.993 55.300 -0.843 0.000 0.868 5 M CB 1.474 33.282 32.600 -1.320 0.000 2.263 5 M HN 0.646 nan 8.290 nan 0.000 0.456 6 D N 3.044 123.192 120.400 -0.420 0.000 2.358 6 D HA 0.310 4.950 4.640 -0.000 0.000 0.253 6 D C 0.231 176.452 176.300 -0.133 0.000 1.288 6 D CA -0.025 53.843 54.000 -0.220 0.000 0.950 6 D CB 0.603 41.329 40.800 -0.123 0.000 1.197 6 D HN 0.763 nan 8.370 nan 0.000 0.550 7 W N 2.200 123.516 121.300 0.026 0.000 2.389 7 W HA -0.150 4.510 4.660 -0.000 0.000 0.267 7 W C 2.104 178.737 176.519 0.191 0.000 1.219 7 W CA 0.169 57.595 57.345 0.136 0.000 1.189 7 W CB 0.259 29.799 29.460 0.135 0.000 1.129 7 W HN 0.344 nan 8.180 nan 0.000 0.581 8 R N 0.633 121.305 120.500 0.287 0.000 2.062 8 R HA -0.053 4.287 4.340 -0.000 0.000 0.231 8 R C 1.088 177.453 176.300 0.110 0.000 1.136 8 R CA 1.097 57.303 56.100 0.178 0.000 0.948 8 R CB -0.463 29.877 30.300 0.067 0.000 0.845 8 R HN -0.073 nan 8.270 nan 0.000 0.430 9 K N 1.117 121.553 120.400 0.060 0.000 2.978 9 K HA 0.105 4.425 4.320 -0.000 0.000 0.261 9 K C -0.058 176.572 176.600 0.049 0.000 1.181 9 K CA 0.050 56.351 56.287 0.022 0.000 1.164 9 K CB 0.030 32.521 32.500 -0.016 0.000 1.331 9 K HN 0.203 nan 8.250 nan 0.000 0.266 10 G N 0.739 109.522 108.800 -0.028 0.000 2.410 10 G HA2 0.006 3.966 3.960 -0.000 0.000 0.330 10 G HA3 0.006 3.966 3.960 -0.000 0.000 0.330 10 G C -0.211 174.216 174.900 -0.788 0.000 1.142 10 G CA -0.762 44.092 45.100 -0.409 0.000 0.902 10 G HN 0.281 nan 8.290 nan 0.000 0.491 11 N N 0.504 118.872 118.700 -0.555 0.000 2.180 11 N HA -0.078 4.662 4.740 -0.000 0.000 0.284 11 N C 0.003 175.239 175.510 -0.457 0.000 1.326 11 N CA 0.280 53.111 53.050 -0.365 0.000 1.096 11 N CB -0.536 37.826 38.487 -0.209 0.000 1.502 11 N HN 0.484 nan 8.380 nan 0.000 0.482 12 F N 0.148 120.166 119.950 0.113 0.000 2.746 12 F HA 0.182 4.709 4.527 -0.000 0.000 0.320 12 F C 0.303 176.129 175.800 0.043 0.000 1.097 12 F CA -0.482 57.558 58.000 0.066 0.000 1.195 12 F CB 0.859 39.934 39.000 0.125 0.000 1.056 12 F HN 0.003 nan 8.300 nan 0.000 0.562 13 V N 1.085 121.126 119.914 0.212 0.000 2.409 13 V HA 0.266 4.386 4.120 -0.000 0.000 0.291 13 V C 0.140 176.309 176.094 0.124 0.000 1.020 13 V CA -1.303 61.106 62.300 0.181 0.000 0.848 13 V CB 1.273 33.249 31.823 0.256 0.000 0.990 13 V HN 0.187 nan 8.190 nan 0.000 0.430 14 S N 5.584 121.336 115.700 0.087 0.000 2.576 14 S HA 0.367 4.837 4.470 -0.000 0.000 0.272 14 S C -2.327 172.313 174.600 0.066 0.000 1.352 14 S CA -0.804 57.430 58.200 0.057 0.000 1.021 14 S CB 0.198 63.413 63.200 0.025 0.000 0.887 14 S HN 0.555 nan 8.310 nan 0.000 0.542 15 P HA 0.153 nan 4.420 nan 0.000 0.271 15 P C -0.609 176.710 177.300 0.032 0.000 1.238 15 P CA -0.514 62.625 63.100 0.065 0.000 0.794 15 P CB 0.294 32.028 31.700 0.058 0.000 0.959 16 V N 1.888 121.818 119.914 0.027 0.000 2.555 16 V HA 0.072 4.192 4.120 -0.000 0.000 0.286 16 V C 0.717 176.811 176.094 -0.001 0.000 1.044 16 V CA 0.558 62.837 62.300 -0.034 0.000 1.026 16 V CB -0.078 31.725 31.823 -0.034 0.000 0.981 16 V HN 0.438 nan 8.190 nan 0.000 0.480 17 K N 3.575 123.969 120.400 -0.010 0.000 2.258 17 K HA 0.505 4.825 4.320 -0.000 0.000 0.236 17 K C -0.596 175.943 176.600 -0.102 0.000 1.008 17 K CA -1.018 55.287 56.287 0.031 0.000 0.869 17 K CB 1.470 34.088 32.500 0.196 0.000 1.171 17 K HN 0.538 nan 8.250 nan 0.000 0.447 18 N N 1.881 120.482 118.700 -0.165 0.000 2.461 18 N HA -0.003 4.737 4.740 -0.000 0.000 0.284 18 N C 0.263 175.439 175.510 -0.556 0.000 1.049 18 N CA -0.260 52.629 53.050 -0.268 0.000 0.889 18 N CB 1.601 40.046 38.487 -0.070 0.000 1.365 18 N HN 0.692 nan 8.380 nan 0.000 0.499 19 Q N 2.954 122.224 119.800 -0.883 0.000 2.369 19 Q HA 0.111 4.451 4.340 -0.000 0.000 0.206 19 Q C 0.843 176.756 176.000 -0.146 0.000 0.963 19 Q CA 0.870 56.152 55.803 -0.869 0.000 0.894 19 Q CB -0.188 28.067 28.738 -0.805 0.000 0.965 19 Q HN 0.744 nan 8.270 nan 0.000 0.475 20 G N 1.576 110.309 108.800 -0.113 0.000 2.578 20 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.275 20 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.275 20 G C 0.464 175.327 174.900 -0.062 0.000 1.271 20 G CA 0.929 45.998 45.100 -0.052 0.000 0.941 20 G HN 0.714 nan 8.290 nan 0.000 0.564 21 S N -1.504 114.172 115.700 -0.040 0.000 2.653 21 S HA 0.197 4.667 4.470 -0.000 0.000 0.233 21 S C 1.116 175.710 174.600 -0.011 0.000 0.970 21 S CA 0.930 59.102 58.200 -0.047 0.000 0.947 21 S CB -0.589 62.583 63.200 -0.047 0.000 0.771 21 S HN 1.514 nan 8.310 nan 0.000 0.538 22 c N 2.777 121.398 118.600 0.035 0.000 2.307 22 c HA 0.719 5.289 4.570 -0.000 0.000 0.340 22 c C 1.413 175.555 174.090 0.087 0.000 1.275 22 c CA -0.770 55.603 56.329 0.073 0.000 1.811 22 c CB -0.542 42.050 42.510 0.137 0.000 2.372 22 c HN 0.551 nan 8.230 nan 0.000 0.531 23 G N 4.620 113.482 108.800 0.103 0.000 2.991 23 G HA2 0.221 4.181 3.960 -0.000 0.000 0.262 23 G HA3 0.221 4.181 3.960 -0.000 0.000 0.262 23 G C 0.792 175.827 174.900 0.225 0.000 0.765 23 G CA 0.471 45.662 45.100 0.151 0.000 2.051 23 G HN 1.190 nan 8.290 nan 0.000 0.602 24 S N -1.256 114.510 115.700 0.109 0.000 2.651 24 S HA 0.023 4.493 4.470 -0.000 0.000 0.246 24 S C 1.947 176.534 174.600 -0.022 0.000 1.039 24 S CA 0.095 58.237 58.200 -0.097 0.000 1.013 24 S CB -0.828 62.368 63.200 -0.006 0.000 0.861 24 S HN 0.622 nan 8.310 nan 0.000 0.485 25 C N 0.278 119.621 119.300 0.072 0.000 2.413 25 C HA -0.087 4.372 4.460 -0.000 0.000 0.277 25 C C 2.490 177.478 174.990 -0.003 0.000 1.228 25 C CA 0.874 59.897 59.018 0.007 0.000 1.731 25 C CB -2.236 25.513 27.740 0.015 0.000 2.042 25 C HN 0.945 nan 8.230 nan 0.000 0.468 26 W N 3.714 124.966 121.300 -0.080 0.000 2.290 26 W HA -0.249 4.411 4.660 -0.000 0.000 0.318 26 W C 2.380 178.803 176.519 -0.161 0.000 1.248 26 W CA 3.144 60.402 57.345 -0.145 0.000 1.263 26 W CB -1.442 27.939 29.460 -0.132 0.000 1.147 26 W HN 0.484 nan 8.180 nan 0.000 0.494 27 T N -2.019 111.945 114.554 -0.983 0.000 2.904 27 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 27 T C 1.563 175.945 174.700 -0.531 0.000 1.059 27 T CA 1.311 62.880 62.100 -0.886 0.000 1.137 27 T CB -0.952 67.232 68.868 -1.141 0.000 0.879 27 T HN 0.177 nan 8.240 nan 0.000 0.467 28 F N 1.410 121.090 119.950 -0.450 0.000 2.661 28 F HA 0.277 4.804 4.527 -0.000 0.000 0.298 28 F C 2.867 178.501 175.800 -0.277 0.000 1.137 28 F CA 0.451 58.244 58.000 -0.345 0.000 1.454 28 F CB -0.432 38.364 39.000 -0.340 0.000 1.103 28 F HN 0.271 nan 8.300 nan 0.000 0.577 29 S N -0.589 115.036 115.700 -0.125 0.000 2.341 29 S HA -0.127 4.343 4.470 -0.000 0.000 0.216 29 S C 2.234 176.769 174.600 -0.108 0.000 1.034 29 S CA 1.799 59.915 58.200 -0.139 0.000 0.964 29 S CB -0.530 62.576 63.200 -0.156 0.000 0.882 29 S HN 0.287 nan 8.310 nan 0.000 0.469 30 T N 2.045 116.479 114.554 -0.199 0.000 2.635 30 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 30 T C 2.162 176.835 174.700 -0.045 0.000 1.040 30 T CA 2.361 64.302 62.100 -0.265 0.000 1.156 30 T CB -1.270 67.338 68.868 -0.433 0.000 0.863 30 T HN 0.826 nan 8.240 nan 0.000 0.430 31 T N 0.243 114.709 114.554 -0.148 0.000 2.788 31 T HA -0.039 4.311 4.350 -0.000 0.000 0.268 31 T C 2.231 176.899 174.700 -0.054 0.000 1.044 31 T CA 1.494 63.522 62.100 -0.120 0.000 1.139 31 T CB -1.120 67.598 68.868 -0.250 0.000 0.867 31 T HN 0.412 nan 8.240 nan 0.000 0.454 32 G N 1.494 110.262 108.800 -0.052 0.000 2.421 32 G HA2 0.042 4.002 3.960 -0.000 0.000 0.216 32 G HA3 0.042 4.002 3.960 -0.000 0.000 0.216 32 G C 1.962 176.875 174.900 0.022 0.000 1.171 32 G CA 1.021 46.110 45.100 -0.018 0.000 0.775 32 G HN 0.752 nan 8.290 nan 0.000 0.543 33 A N 0.438 123.307 122.820 0.082 0.000 1.873 33 A HA -0.032 4.288 4.320 -0.000 0.000 0.218 33 A C 2.402 180.027 177.584 0.068 0.000 1.193 33 A CA 1.869 53.982 52.037 0.126 0.000 0.629 33 A CB -0.597 18.610 19.000 0.345 0.000 0.826 33 A HN 0.437 nan 8.150 nan 0.000 0.447 34 L N 0.643 121.941 121.223 0.125 0.000 2.093 34 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 34 L C 2.616 179.488 176.870 0.004 0.000 1.085 34 L CA 2.557 57.429 54.840 0.054 0.000 0.755 34 L CB -0.608 41.514 42.059 0.104 0.000 0.904 34 L HN 0.686 nan 8.230 nan 0.000 0.435 35 E N -2.000 118.202 120.200 0.003 0.000 2.107 35 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 35 E C 2.143 178.741 176.600 -0.005 0.000 0.982 35 E CA 1.271 57.670 56.400 -0.001 0.000 0.809 35 E CB -0.536 29.161 29.700 -0.004 0.000 0.756 35 E HN 0.410 nan 8.360 nan 0.000 0.459 36 S N 0.949 116.632 115.700 -0.028 0.000 2.348 36 S HA -0.115 4.355 4.470 -0.000 0.000 0.221 36 S C 1.979 176.465 174.600 -0.190 0.000 1.033 36 S CA 1.282 59.431 58.200 -0.085 0.000 1.010 36 S CB -0.417 62.702 63.200 -0.136 0.000 0.891 36 S HN 0.515 nan 8.310 nan 0.000 0.442 37 A N 1.345 124.055 122.820 -0.183 0.000 1.908 37 A HA -0.139 4.181 4.320 -0.000 0.000 0.211 37 A C 2.177 179.680 177.584 -0.136 0.000 1.225 37 A CA 2.225 54.145 52.037 -0.195 0.000 0.689 37 A CB -1.567 17.358 19.000 -0.125 0.000 0.843 37 A HN 0.395 nan 8.150 nan 0.000 0.472 38 V N -0.042 119.836 119.914 -0.060 0.000 2.285 38 V HA -0.428 3.692 4.120 -0.000 0.000 0.260 38 V C 2.964 179.070 176.094 0.021 0.000 1.089 38 V CA 2.939 65.233 62.300 -0.009 0.000 1.082 38 V CB -1.605 30.233 31.823 0.024 0.000 0.681 38 V HN 0.783 nan 8.190 nan 0.000 0.452 39 A N -0.801 122.050 122.820 0.052 0.000 1.902 39 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 39 A C 2.174 179.909 177.584 0.251 0.000 1.181 39 A CA 2.046 54.184 52.037 0.168 0.000 0.623 39 A CB -0.523 18.616 19.000 0.231 0.000 0.818 39 A HN 0.538 nan 8.150 nan 0.000 0.443 40 I N -0.476 120.077 120.570 -0.029 0.000 2.208 40 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 40 I C 2.708 178.734 176.117 -0.152 0.000 1.097 40 I CA 1.318 62.320 61.300 -0.497 0.000 1.363 40 I CB -0.100 37.419 38.000 -0.801 0.000 1.051 40 I HN 0.374 nan 8.210 nan 0.000 0.413 41 A N -0.770 122.005 122.820 -0.075 0.000 2.178 41 A HA -0.037 4.283 4.320 -0.000 0.000 0.211 41 A C 2.023 179.627 177.584 0.033 0.000 1.157 41 A CA 1.386 53.411 52.037 -0.020 0.000 0.780 41 A CB -0.421 18.556 19.000 -0.039 0.000 0.828 41 A HN 0.503 nan 8.150 nan 0.000 0.476 42 T N -7.154 107.441 114.554 0.068 0.000 3.010 42 T HA 0.440 4.790 4.350 -0.000 0.000 0.252 42 T C 1.466 176.222 174.700 0.094 0.000 0.963 42 T CA 1.182 63.325 62.100 0.072 0.000 0.952 42 T CB 0.354 69.258 68.868 0.059 0.000 1.182 42 T HN 1.566 nan 8.240 nan 0.000 0.495 43 G N 1.766 110.646 108.800 0.134 0.000 2.232 43 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.226 43 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.226 43 G C -0.129 174.820 174.900 0.082 0.000 0.996 43 G CA -0.096 45.075 45.100 0.119 0.000 0.626 43 G HN 0.727 nan 8.290 nan 0.000 0.509 44 K N 0.371 120.817 120.400 0.077 0.000 2.258 44 K HA 0.668 4.988 4.320 -0.000 0.000 0.284 44 K C -0.102 176.535 176.600 0.063 0.000 1.051 44 K CA -0.529 55.794 56.287 0.059 0.000 0.923 44 K CB 1.468 34.002 32.500 0.056 0.000 1.046 44 K HN 0.135 nan 8.250 nan 0.000 0.474 45 M N 5.032 124.661 119.600 0.049 0.000 2.063 45 M HA 0.289 4.769 4.480 -0.000 0.000 0.348 45 M C -1.538 174.784 176.300 0.036 0.000 1.180 45 M CA -0.360 54.968 55.300 0.046 0.000 1.059 45 M CB 0.156 32.776 32.600 0.032 0.000 1.544 45 M HN 0.529 nan 8.290 nan 0.000 0.447 46 L N 2.257 123.500 121.223 0.033 0.000 2.313 46 L HA 0.668 5.008 4.340 -0.000 0.000 0.268 46 L C -0.054 176.819 176.870 0.005 0.000 1.010 46 L CA -0.846 54.006 54.840 0.020 0.000 0.814 46 L CB 2.088 44.158 42.059 0.018 0.000 1.304 46 L HN 0.537 nan 8.230 nan 0.000 0.441 47 S N 1.668 117.366 115.700 -0.004 0.000 2.542 47 S HA 0.436 4.906 4.470 -0.000 0.000 0.245 47 S C -0.329 174.243 174.600 -0.046 0.000 1.325 47 S CA -0.589 57.596 58.200 -0.025 0.000 1.176 47 S CB 0.373 63.565 63.200 -0.013 0.000 1.045 47 S HN 0.196 nan 8.310 nan 0.000 0.481 48 L N 2.266 123.444 121.223 -0.074 0.000 2.474 48 L HA 0.468 4.808 4.340 -0.000 0.000 0.259 48 L C 0.842 177.622 176.870 -0.151 0.000 1.232 48 L CA -0.084 54.697 54.840 -0.098 0.000 0.821 48 L CB -0.210 41.787 42.059 -0.102 0.000 1.108 48 L HN 0.602 nan 8.230 nan 0.000 0.495 49 A N 0.631 123.351 122.820 -0.167 0.000 2.322 49 A HA 0.481 4.801 4.320 -0.000 0.000 0.327 49 A C 0.888 178.251 177.584 -0.369 0.000 1.394 49 A CA -0.462 51.439 52.037 -0.227 0.000 0.921 49 A CB -0.108 18.793 19.000 -0.165 0.000 1.153 49 A HN 0.805 nan 8.150 nan 0.000 0.523 50 E N 0.835 120.755 120.200 -0.466 0.000 2.085 50 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 50 E C 1.727 178.090 176.600 -0.395 0.000 0.994 50 E CA 1.484 57.522 56.400 -0.604 0.000 0.801 50 E CB 0.009 28.999 29.700 -1.183 0.000 0.743 50 E HN 0.714 nan 8.360 nan 0.000 0.453 51 Q N 0.430 120.079 119.800 -0.252 0.000 2.061 51 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 51 Q C 2.206 177.891 176.000 -0.525 0.000 0.984 51 Q CA 1.428 57.059 55.803 -0.287 0.000 0.846 51 Q CB -0.359 28.278 28.738 -0.168 0.000 0.902 51 Q HN 0.443 nan 8.270 nan 0.000 0.421 52 Q N -0.311 118.889 119.800 -1.000 0.000 2.096 52 Q HA -0.203 4.137 4.340 -0.000 0.000 0.208 52 Q C 1.929 177.723 176.000 -0.343 0.000 0.993 52 Q CA 1.143 56.478 55.803 -0.780 0.000 0.862 52 Q CB 0.011 28.402 28.738 -0.578 0.000 0.915 52 Q HN 0.240 nan 8.270 nan 0.000 0.416 53 L N -0.174 120.828 121.223 -0.367 0.000 2.056 53 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 53 L C 2.463 179.184 176.870 -0.249 0.000 1.078 53 L CA 1.088 55.713 54.840 -0.358 0.000 0.749 53 L CB -1.263 40.562 42.059 -0.391 0.000 0.901 53 L HN 0.098 nan 8.230 nan 0.000 0.433 54 V N 0.018 119.775 119.914 -0.260 0.000 2.261 54 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 54 V C 2.078 178.151 176.094 -0.035 0.000 1.047 54 V CA 1.913 64.141 62.300 -0.120 0.000 1.015 54 V CB -0.500 31.252 31.823 -0.119 0.000 0.642 54 V HN 0.416 nan 8.190 nan 0.000 0.446 55 D N -1.139 119.228 120.400 -0.055 0.000 2.277 55 D HA -0.065 4.575 4.640 -0.000 0.000 0.208 55 D C 1.810 178.124 176.300 0.023 0.000 0.962 55 D CA 1.378 55.391 54.000 0.022 0.000 0.865 55 D CB 0.017 40.896 40.800 0.131 0.000 0.939 55 D HN 0.537 nan 8.370 nan 0.000 0.510 56 c N 0.420 118.981 118.600 -0.064 0.000 2.553 56 c HA 0.518 5.088 4.570 -0.000 0.000 0.447 56 c C 1.339 175.307 174.090 -0.203 0.000 1.351 56 c CA -0.560 55.735 56.329 -0.057 0.000 2.354 56 c CB -0.526 42.038 42.510 0.091 0.000 2.905 56 c HN 0.226 nan 8.230 nan 0.000 0.554 57 A N 0.223 122.677 122.820 -0.610 0.000 2.492 57 A HA 0.447 4.767 4.320 -0.000 0.000 0.236 57 A C 0.183 177.686 177.584 -0.136 0.000 1.078 57 A CA 0.410 52.136 52.037 -0.517 0.000 0.773 57 A CB -0.744 17.947 19.000 -0.515 0.000 1.023 57 A HN 0.716 nan 8.150 nan 0.000 0.504 58 F N -0.240 119.680 119.950 -0.049 0.000 3.056 58 F HA -0.240 4.287 4.527 -0.000 0.000 0.301 58 F C 0.864 176.591 175.800 -0.122 0.000 0.907 58 F CA 1.014 58.973 58.000 -0.068 0.000 1.113 58 F CB -1.700 37.302 39.000 0.004 0.000 1.123 58 F HN 0.943 nan 8.300 nan 0.000 0.661 59 N N 0.147 118.815 118.700 -0.053 0.000 2.714 59 N HA -0.259 4.481 4.740 -0.000 0.000 0.250 59 N C -0.121 175.290 175.510 -0.166 0.000 1.117 59 N CA 1.332 54.324 53.050 -0.098 0.000 0.719 59 N CB -0.571 37.901 38.487 -0.025 0.000 1.081 59 N HN 0.711 nan 8.380 nan 0.000 0.557 60 N N -1.175 117.364 118.700 -0.268 0.000 2.491 60 N HA 0.338 5.078 4.740 -0.000 0.000 0.279 60 N C -0.497 174.761 175.510 -0.420 0.000 1.236 60 N CA -0.306 52.534 53.050 -0.351 0.000 0.982 60 N CB 0.449 38.675 38.487 -0.436 0.000 1.194 60 N HN 0.281 nan 8.380 nan 0.000 0.582 61 H N -0.799 118.122 119.070 -0.250 0.000 3.074 61 H HA 0.254 4.810 4.556 -0.000 0.000 0.227 61 H C 0.868 176.306 175.328 0.184 0.000 1.365 61 H CA 0.134 56.162 56.048 -0.034 0.000 1.078 61 H CB 0.276 29.995 29.762 -0.072 0.000 2.347 61 H HN 0.901 nan 8.280 nan 0.000 0.567 62 G N 0.271 109.411 108.800 0.566 0.000 2.596 62 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.334 62 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.334 62 G C 1.633 176.800 174.900 0.445 0.000 1.351 62 G CA 0.500 45.904 45.100 0.508 0.000 0.965 62 G HN 0.548 nan 8.290 nan 0.000 0.533 63 c N 1.398 120.122 118.600 0.207 0.000 2.385 63 c HA -0.000 4.570 4.570 -0.000 0.000 0.312 63 c C 1.969 176.169 174.090 0.183 0.000 1.472 63 c CA 1.613 58.041 56.329 0.165 0.000 1.775 63 c CB -1.420 41.139 42.510 0.081 0.000 1.662 63 c HN 0.645 nan 8.230 nan 0.000 0.583 64 Q N 0.330 120.262 119.800 0.221 0.000 2.135 64 Q HA 0.439 4.779 4.340 -0.000 0.000 0.231 64 Q C 0.357 176.412 176.000 0.092 0.000 0.817 64 Q CA 0.540 56.422 55.803 0.131 0.000 1.073 64 Q CB 0.299 29.076 28.738 0.066 0.000 1.176 64 Q HN 0.544 nan 8.270 nan 0.000 0.478 65 G N -0.768 108.168 108.800 0.226 0.000 2.528 65 G HA2 0.350 4.310 3.960 -0.000 0.000 0.681 65 G HA3 0.350 4.310 3.960 -0.000 0.000 0.681 65 G C -0.618 173.812 174.900 -0.783 0.000 1.340 65 G CA -0.396 44.673 45.100 -0.052 0.000 0.855 65 G HN 0.599 nan 8.290 nan 0.000 0.649 66 G N -1.020 107.177 108.800 -1.006 0.000 2.495 66 G HA2 0.771 4.731 3.960 -0.000 0.000 0.294 66 G HA3 0.771 4.731 3.960 -0.000 0.000 0.294 66 G C -2.135 172.259 174.900 -0.842 0.000 1.397 66 G CA -0.252 43.832 45.100 -1.694 0.000 0.790 66 G HN 1.733 nan 8.290 nan 0.000 0.486 67 L N 0.377 121.168 121.223 -0.721 0.000 2.410 67 L HA 0.676 5.016 4.340 -0.000 0.000 0.270 67 L C -1.922 174.822 176.870 -0.211 0.000 0.983 67 L CA -2.295 52.372 54.840 -0.289 0.000 0.822 67 L CB 2.504 44.453 42.059 -0.184 0.000 1.285 67 L HN 0.274 nan 8.230 nan 0.000 0.409 68 P HA -0.148 nan 4.420 nan 0.000 0.218 68 P C 1.422 178.399 177.300 -0.539 0.000 1.148 68 P CA 1.721 64.631 63.100 -0.318 0.000 0.822 68 P CB 0.294 31.861 31.700 -0.222 0.000 0.784 69 S N -0.839 114.804 115.700 -0.095 0.000 2.368 69 S HA -0.214 4.255 4.470 -0.000 0.000 0.224 69 S C 2.007 176.636 174.600 0.050 0.000 1.029 69 S CA 0.960 59.263 58.200 0.172 0.000 0.988 69 S CB -1.263 62.037 63.200 0.167 0.000 0.838 69 S HN 0.199 nan 8.310 nan 0.000 0.462 70 Q N 1.542 121.307 119.800 -0.059 0.000 2.050 70 Q HA 0.087 4.426 4.340 -0.000 0.000 0.202 70 Q C 2.626 178.585 176.000 -0.068 0.000 0.980 70 Q CA 1.416 57.179 55.803 -0.067 0.000 0.840 70 Q CB -0.622 28.075 28.738 -0.067 0.000 0.898 70 Q HN 0.752 nan 8.270 nan 0.000 0.424 71 A N 0.423 123.193 122.820 -0.082 0.000 2.076 71 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 71 A C 1.666 179.270 177.584 0.033 0.000 1.160 71 A CA 1.092 53.138 52.037 0.014 0.000 0.653 71 A CB -0.610 18.423 19.000 0.055 0.000 0.801 71 A HN 0.261 nan 8.150 nan 0.000 0.455 72 F N 0.574 120.533 119.950 0.016 0.000 2.113 72 F HA -0.099 4.428 4.527 -0.000 0.000 0.297 72 F C 2.479 178.223 175.800 -0.095 0.000 1.103 72 F CA 1.287 59.268 58.000 -0.030 0.000 1.248 72 F CB -0.573 38.399 39.000 -0.047 0.000 0.999 72 F HN 0.272 nan 8.300 nan 0.000 0.475 73 E N -0.724 119.461 120.200 -0.026 0.000 2.077 73 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 73 E C 2.165 178.502 176.600 -0.438 0.000 0.989 73 E CA 1.398 57.633 56.400 -0.274 0.000 0.800 73 E CB -1.170 28.145 29.700 -0.643 0.000 0.746 73 E HN 0.547 nan 8.360 nan 0.000 0.452 74 Y N 1.995 121.918 120.300 -0.629 0.000 2.081 74 Y HA -0.227 4.323 4.550 -0.000 0.000 0.280 74 Y C 2.222 178.130 175.900 0.014 0.000 1.163 74 Y CA 1.764 59.779 58.100 -0.141 0.000 1.135 74 Y CB -0.374 38.202 38.460 0.195 0.000 0.970 74 Y HN -0.090 nan 8.280 nan 0.000 0.498 75 I N 0.314 120.885 120.570 0.002 0.000 2.454 75 I HA -0.280 3.890 4.170 -0.000 0.000 0.254 75 I C 2.734 178.783 176.117 -0.113 0.000 1.156 75 I CA 1.418 62.651 61.300 -0.112 0.000 1.433 75 I CB -0.599 37.427 38.000 0.043 0.000 1.082 75 I HN 0.287 nan 8.210 nan 0.000 0.432 76 R N 1.182 121.657 120.500 -0.043 0.000 2.062 76 R HA -0.159 4.181 4.340 -0.000 0.000 0.231 76 R C 1.239 177.460 176.300 -0.132 0.000 1.136 76 R CA 1.431 57.491 56.100 -0.066 0.000 0.948 76 R CB -0.280 29.984 30.300 -0.060 0.000 0.845 76 R HN 0.232 nan 8.270 nan 0.000 0.430 77 Y N 1.110 121.329 120.300 -0.134 0.000 2.922 77 Y HA 0.059 4.609 4.550 -0.000 0.000 0.379 77 Y C 0.146 175.990 175.900 -0.093 0.000 1.057 77 Y CA 0.744 58.830 58.100 -0.024 0.000 1.687 77 Y CB -0.056 38.520 38.460 0.195 0.000 1.707 77 Y HN 0.043 nan 8.280 nan 0.000 0.462 78 K N -0.491 119.861 120.400 -0.080 0.000 3.308 78 K HA 0.402 4.722 4.320 -0.000 0.000 0.160 78 K C -0.179 176.534 176.600 0.188 0.000 1.001 78 K CA 0.029 56.392 56.287 0.127 0.000 1.001 78 K CB 0.545 33.153 32.500 0.179 0.000 0.660 78 K HN 0.312 nan 8.250 nan 0.000 0.399 79 G N 1.101 109.832 108.800 -0.116 0.000 2.375 79 G HA2 0.065 4.025 3.960 -0.000 0.000 0.663 79 G HA3 0.065 4.025 3.960 -0.000 0.000 0.663 79 G C -1.949 172.802 174.900 -0.248 0.000 1.391 79 G CA -1.017 43.846 45.100 -0.396 0.000 0.949 79 G HN 0.095 nan 8.290 nan 0.000 0.646 80 I N 1.371 121.779 120.570 -0.271 0.000 2.647 80 I HA 0.682 4.852 4.170 -0.000 0.000 0.295 80 I C 0.699 176.788 176.117 -0.047 0.000 1.078 80 I CA -1.645 59.609 61.300 -0.076 0.000 1.048 80 I CB 1.741 39.694 38.000 -0.078 0.000 1.239 80 I HN 0.734 nan 8.210 nan 0.000 0.421 81 M N 5.049 124.697 119.600 0.080 0.000 2.245 81 M HA 0.490 4.970 4.480 -0.000 0.000 0.292 81 M C 0.541 176.866 176.300 0.042 0.000 1.176 81 M CA -0.591 54.763 55.300 0.090 0.000 1.035 81 M CB 0.404 33.130 32.600 0.211 0.000 1.440 81 M HN 0.567 nan 8.290 nan 0.000 0.494 82 G N -0.136 108.694 108.800 0.050 0.000 2.528 82 G HA2 0.219 4.179 3.960 -0.000 0.000 0.289 82 G HA3 0.219 4.179 3.960 -0.000 0.000 0.289 82 G C 0.474 175.406 174.900 0.053 0.000 1.192 82 G CA -0.476 44.641 45.100 0.030 0.000 0.921 82 G HN 0.809 nan 8.290 nan 0.000 0.512 83 E N 0.652 120.868 120.200 0.026 0.000 2.085 83 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 83 E C 2.176 178.819 176.600 0.072 0.000 0.994 83 E CA 1.497 57.924 56.400 0.045 0.000 0.801 83 E CB -0.217 29.497 29.700 0.023 0.000 0.743 83 E HN 0.753 nan 8.360 nan 0.000 0.453 84 D N 0.441 120.873 120.400 0.053 0.000 2.280 84 D HA -0.169 4.471 4.640 -0.000 0.000 0.206 84 D C 1.658 177.991 176.300 0.054 0.000 0.988 84 D CA 2.022 56.051 54.000 0.049 0.000 0.886 84 D CB -0.400 40.422 40.800 0.037 0.000 0.914 84 D HN 0.325 nan 8.370 nan 0.000 0.473 85 T N -4.999 109.601 114.554 0.077 0.000 2.975 85 T HA 0.084 4.434 4.350 -0.000 0.000 0.261 85 T C -0.117 174.647 174.700 0.106 0.000 0.984 85 T CA -0.545 61.594 62.100 0.066 0.000 0.911 85 T CB -0.142 68.757 68.868 0.052 0.000 1.127 85 T HN 0.059 nan 8.240 nan 0.000 0.514 86 Y N 2.328 122.639 120.300 0.018 0.000 2.497 86 Y HA 0.483 5.033 4.550 -0.000 0.000 0.333 86 Y C -2.994 172.922 175.900 0.027 0.000 1.046 86 Y CA -3.355 54.759 58.100 0.025 0.000 1.160 86 Y CB 0.842 39.323 38.460 0.036 0.000 1.123 86 Y HN 0.074 nan 8.280 nan 0.000 0.638 87 P HA -0.129 nan 4.420 nan 0.000 0.263 87 P C -0.687 176.730 177.300 0.195 0.000 1.175 87 P CA 0.605 63.809 63.100 0.173 0.000 0.761 87 P CB 0.249 32.016 31.700 0.111 0.000 0.794 88 Y N 3.450 123.776 120.300 0.043 0.000 2.442 88 Y HA 0.048 4.598 4.550 -0.000 0.000 0.330 88 Y C 1.344 177.274 175.900 0.050 0.000 1.129 88 Y CA 0.594 58.707 58.100 0.022 0.000 1.365 88 Y CB 0.583 39.063 38.460 0.034 0.000 1.233 88 Y HN 0.348 nan 8.280 nan 0.000 0.529 89 K N 3.490 123.540 120.400 -0.583 0.000 2.391 89 K HA 0.201 4.521 4.320 -0.000 0.000 0.197 89 K C 0.924 177.180 176.600 -0.573 0.000 1.087 89 K CA 0.516 56.552 56.287 -0.419 0.000 1.012 89 K CB 0.541 32.925 32.500 -0.194 0.000 0.925 89 K HN 1.044 nan 8.250 nan 0.000 0.547 90 G N 2.731 110.873 108.800 -1.097 0.000 2.160 90 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.251 90 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.251 90 G C -0.289 174.480 174.900 -0.219 0.000 1.008 90 G CA 1.037 45.778 45.100 -0.597 0.000 0.724 90 G HN 0.457 nan 8.290 nan 0.000 0.514 91 Q N -1.800 117.880 119.800 -0.199 0.000 2.687 91 Q HA 0.526 4.866 4.340 -0.000 0.000 0.295 91 Q C -1.803 174.152 176.000 -0.077 0.000 0.920 91 Q CA -1.137 54.610 55.803 -0.095 0.000 0.766 91 Q CB 0.571 29.259 28.738 -0.083 0.000 1.467 91 Q HN -0.043 nan 8.270 nan 0.000 0.415 92 D N 2.184 122.555 120.400 -0.048 0.000 2.441 92 D HA 0.160 4.800 4.640 -0.000 0.000 0.243 92 D C -0.685 175.560 176.300 -0.091 0.000 1.257 92 D CA 0.454 54.426 54.000 -0.046 0.000 1.027 92 D CB 0.159 40.943 40.800 -0.026 0.000 1.084 92 D HN 0.311 nan 8.370 nan 0.000 0.514 93 D N 0.216 120.568 120.400 -0.079 0.000 2.507 93 D HA 0.154 4.794 4.640 -0.000 0.000 0.280 93 D C 0.359 176.572 176.300 -0.145 0.000 1.219 93 D CA -0.312 53.620 54.000 -0.114 0.000 1.085 93 D CB 0.363 41.159 40.800 -0.008 0.000 1.134 93 D HN 0.316 nan 8.370 nan 0.000 0.583 94 H N -1.058 118.045 119.070 0.055 0.000 2.525 94 H HA 0.220 4.776 4.556 -0.000 0.000 0.339 94 H C -0.181 175.212 175.328 0.110 0.000 1.109 94 H CA -0.543 55.542 56.048 0.062 0.000 1.352 94 H CB 1.029 30.815 29.762 0.040 0.000 1.461 94 H HN 0.206 nan 8.280 nan 0.000 0.533 95 c N 3.917 122.677 118.600 0.266 0.000 2.657 95 c HA 0.078 4.648 4.570 -0.000 0.000 0.404 95 c C 0.615 174.864 174.090 0.265 0.000 1.369 95 c CA -0.328 56.164 56.329 0.272 0.000 1.665 95 c CB -1.498 41.152 42.510 0.235 0.000 2.453 95 c HN 0.825 nan 8.230 nan 0.000 0.599 96 K N 5.344 125.921 120.400 0.294 0.000 2.681 96 K HA 0.153 4.473 4.320 -0.000 0.000 0.211 96 K C 0.088 176.774 176.600 0.144 0.000 1.075 96 K CA -0.415 55.920 56.287 0.081 0.000 1.141 96 K CB 0.057 32.426 32.500 -0.218 0.000 0.896 96 K HN 0.698 nan 8.250 nan 0.000 0.470 97 F N 2.479 122.553 119.950 0.205 0.000 2.642 97 F HA -0.123 4.404 4.527 -0.000 0.000 0.371 97 F C 0.191 176.052 175.800 0.100 0.000 1.120 97 F CA 0.689 58.819 58.000 0.216 0.000 1.331 97 F CB 0.397 39.522 39.000 0.209 0.000 1.044 97 F HN 0.129 nan 8.300 nan 0.000 0.594 98 Q N 7.338 126.675 119.800 -0.770 0.000 3.244 98 Q HA 0.272 4.612 4.340 -0.000 0.000 0.249 98 Q C -2.267 173.239 176.000 -0.823 0.000 0.951 98 Q CA -1.954 53.448 55.803 -0.668 0.000 0.740 98 Q CB 1.320 29.895 28.738 -0.272 0.000 1.334 98 Q HN 0.456 nan 8.270 nan 0.000 0.448 103 A N 1.385 124.242 122.820 0.063 0.000 2.540 103 A HA 0.329 4.649 4.320 -0.000 0.000 0.239 103 A C 0.933 178.482 177.584 -0.059 0.000 1.061 103 A CA 0.432 52.462 52.037 -0.012 0.000 0.758 103 A CB -0.429 18.533 19.000 -0.064 0.000 0.991 103 A HN 0.452 nan 8.150 nan 0.000 0.502 104 I N -1.237 119.241 120.570 -0.154 0.000 4.338 104 I HA 0.608 4.778 4.170 -0.000 0.000 0.329 104 I C 0.534 176.626 176.117 -0.041 0.000 1.378 104 I CA 0.279 61.576 61.300 -0.006 0.000 1.170 104 I CB 0.243 38.260 38.000 0.028 0.000 1.206 104 I HN 0.532 nan 8.210 nan 0.000 0.432 105 A N 0.815 123.417 122.820 -0.363 0.000 2.498 105 A HA 0.880 5.200 4.320 -0.000 0.000 0.298 105 A C -1.494 175.779 177.584 -0.519 0.000 1.075 105 A CA -0.307 51.616 52.037 -0.190 0.000 0.714 105 A CB 1.539 20.477 19.000 -0.103 0.000 1.299 105 A HN 0.174 nan 8.150 nan 0.000 0.407 106 F N -0.390 119.561 119.950 0.002 0.000 2.664 106 F HA 0.693 5.220 4.527 -0.000 0.000 0.317 106 F C -0.349 175.428 175.800 -0.039 0.000 1.108 106 F CA -0.745 57.246 58.000 -0.014 0.000 0.957 106 F CB 2.440 41.427 39.000 -0.021 0.000 1.365 106 F HN 0.366 nan 8.300 nan 0.000 0.475 107 V N 1.244 121.243 119.914 0.141 0.000 2.623 107 V HA 0.340 4.460 4.120 -0.000 0.000 0.304 107 V C 0.126 176.205 176.094 -0.025 0.000 1.054 107 V CA -0.867 61.443 62.300 0.017 0.000 0.882 107 V CB 1.871 33.696 31.823 0.004 0.000 1.002 107 V HN 0.847 nan 8.190 nan 0.000 0.424 108 K N 1.921 122.277 120.400 -0.074 0.000 2.190 108 K HA 0.204 4.523 4.320 -0.000 0.000 0.202 108 K C 0.149 176.674 176.600 -0.124 0.000 1.045 108 K CA 0.626 56.853 56.287 -0.100 0.000 0.976 108 K CB 0.426 32.865 32.500 -0.101 0.000 0.849 108 K HN 0.746 nan 8.250 nan 0.000 0.468 109 D N -0.213 120.097 120.400 -0.150 0.000 2.602 109 D HA 0.185 4.825 4.640 -0.000 0.000 0.236 109 D C -1.669 174.493 176.300 -0.229 0.000 1.209 109 D CA -0.510 53.395 54.000 -0.160 0.000 0.831 109 D CB 2.591 43.298 40.800 -0.155 0.000 1.478 109 D HN -0.029 nan 8.370 nan 0.000 0.438 110 V N -0.338 119.459 119.914 -0.195 0.000 2.409 110 V HA 0.896 5.016 4.120 -0.000 0.000 0.291 110 V C -0.303 175.650 176.094 -0.236 0.000 1.020 110 V CA -0.846 61.305 62.300 -0.250 0.000 0.848 110 V CB 1.030 32.798 31.823 -0.092 0.000 0.990 110 V HN 0.634 nan 8.190 nan 0.000 0.430 111 A N 4.448 127.031 122.820 -0.396 0.000 2.260 111 A HA 0.708 5.028 4.320 -0.000 0.000 0.312 111 A C -0.082 177.447 177.584 -0.092 0.000 1.321 111 A CA -0.471 51.373 52.037 -0.322 0.000 0.928 111 A CB -0.238 18.285 19.000 -0.794 0.000 1.158 111 A HN 0.879 nan 8.150 nan 0.000 0.542 112 N N 2.255 120.963 118.700 0.013 0.000 2.426 112 N HA 0.324 5.064 4.740 -0.000 0.000 0.275 112 N C -0.428 175.156 175.510 0.124 0.000 1.019 112 N CA -0.464 52.638 53.050 0.086 0.000 0.941 112 N CB 1.217 39.745 38.487 0.069 0.000 1.123 112 N HN 0.472 nan 8.380 nan 0.000 0.486 113 I N 2.121 122.787 120.570 0.160 0.000 2.452 113 I HA 0.043 4.213 4.170 -0.000 0.000 0.287 113 I C 0.833 177.017 176.117 0.111 0.000 1.079 113 I CA -0.098 61.293 61.300 0.151 0.000 1.387 113 I CB -0.480 37.611 38.000 0.152 0.000 1.404 113 I HN 0.347 nan 8.210 nan 0.000 0.522 114 T N 7.248 121.859 114.554 0.095 0.000 2.902 114 T HA -0.095 4.255 4.350 -0.000 0.000 0.317 114 T C 0.844 175.587 174.700 0.072 0.000 1.064 114 T CA -0.029 62.117 62.100 0.075 0.000 1.130 114 T CB 0.162 69.070 68.868 0.066 0.000 1.073 114 T HN 0.413 nan 8.240 nan 0.000 0.524 115 M N 2.904 122.542 119.600 0.063 0.000 2.260 115 M HA -0.061 4.419 4.480 -0.000 0.000 0.348 115 M C 1.042 177.377 176.300 0.058 0.000 1.342 115 M CA 0.816 56.153 55.300 0.061 0.000 1.040 115 M CB -0.571 32.061 32.600 0.052 0.000 1.810 115 M HN 0.811 nan 8.290 nan 0.000 0.453 116 N N 0.412 119.150 118.700 0.063 0.000 2.753 116 N HA -0.195 4.545 4.740 -0.000 0.000 0.251 116 N C -0.652 174.893 175.510 0.057 0.000 1.097 116 N CA 0.663 53.749 53.050 0.060 0.000 0.786 116 N CB -0.764 37.755 38.487 0.053 0.000 1.137 116 N HN 0.608 nan 8.380 nan 0.000 0.566 117 D N 0.664 121.101 120.400 0.062 0.000 2.441 117 D HA 0.107 4.747 4.640 -0.000 0.000 0.221 117 D C 0.833 177.176 176.300 0.073 0.000 1.156 117 D CA 0.124 54.161 54.000 0.061 0.000 0.896 117 D CB 0.641 41.479 40.800 0.064 0.000 1.028 117 D HN 0.312 nan 8.370 nan 0.000 0.509 118 E N 2.399 122.642 120.200 0.072 0.000 2.072 118 E HA -0.137 4.213 4.350 -0.000 0.000 0.190 118 E C 1.325 177.980 176.600 0.091 0.000 0.982 118 E CA 0.533 56.998 56.400 0.110 0.000 0.803 118 E CB 0.362 30.119 29.700 0.096 0.000 0.755 118 E HN 0.376 nan 8.360 nan 0.000 0.453 119 E N 0.353 120.573 120.200 0.033 0.000 2.070 119 E HA -0.238 4.112 4.350 -0.000 0.000 0.197 119 E C 1.959 178.596 176.600 0.061 0.000 1.004 119 E CA 1.157 57.567 56.400 0.016 0.000 0.805 119 E CB -0.273 29.433 29.700 0.011 0.000 0.744 119 E HN 0.335 nan 8.360 nan 0.000 0.451 120 A N 0.996 123.860 122.820 0.073 0.000 1.917 120 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 120 A C 2.316 179.936 177.584 0.059 0.000 1.182 120 A CA 2.100 54.181 52.037 0.073 0.000 0.633 120 A CB -0.588 18.465 19.000 0.087 0.000 0.819 120 A HN 0.244 nan 8.150 nan 0.000 0.448 121 M N -0.469 119.196 119.600 0.109 0.000 2.080 121 M HA -0.172 4.308 4.480 -0.000 0.000 0.260 121 M C 2.072 178.519 176.300 0.244 0.000 1.068 121 M CA 1.864 57.263 55.300 0.165 0.000 1.109 121 M CB -0.791 31.939 32.600 0.216 0.000 1.342 121 M HN 0.267 nan 8.290 nan 0.000 0.405 122 V N 0.250 120.263 119.914 0.164 0.000 2.469 122 V HA -0.260 3.860 4.120 -0.000 0.000 0.251 122 V C 2.131 178.092 176.094 -0.221 0.000 1.064 122 V CA 2.057 64.298 62.300 -0.099 0.000 1.066 122 V CB -1.149 30.412 31.823 -0.436 0.000 0.667 122 V HN 0.522 nan 8.190 nan 0.000 0.461 123 E N 0.951 120.999 120.200 -0.254 0.000 2.007 123 E HA -0.281 4.069 4.350 -0.000 0.000 0.203 123 E C 2.302 178.581 176.600 -0.534 0.000 1.020 123 E CA 1.692 57.763 56.400 -0.549 0.000 0.845 123 E CB -0.394 29.189 29.700 -0.195 0.000 0.779 123 E HN 0.490 nan 8.360 nan 0.000 0.466 124 A N 0.569 123.167 122.820 -0.370 0.000 1.948 124 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 124 A C 2.254 179.672 177.584 -0.276 0.000 1.177 124 A CA 1.601 53.339 52.037 -0.498 0.000 0.636 124 A CB -0.685 17.884 19.000 -0.717 0.000 0.815 124 A HN 0.274 nan 8.150 nan 0.000 0.449 125 V N 0.672 120.557 119.914 -0.049 0.000 3.546 125 V HA -0.175 3.945 4.120 -0.000 0.000 0.272 125 V C 1.934 178.074 176.094 0.078 0.000 1.228 125 V CA 0.894 63.308 62.300 0.189 0.000 1.184 125 V CB -1.347 30.733 31.823 0.428 0.000 0.886 125 V HN 0.475 nan 8.190 nan 0.000 0.508 126 L N -0.355 120.602 121.223 -0.444 0.000 2.425 126 L HA -0.341 3.999 4.340 -0.000 0.000 0.231 126 L C 2.119 178.860 176.870 -0.215 0.000 1.140 126 L CA 2.644 57.178 54.840 -0.510 0.000 0.856 126 L CB -1.405 40.040 42.059 -1.025 0.000 0.960 126 L HN 0.425 nan 8.230 nan 0.000 0.446 127 Y N -2.302 118.001 120.300 0.006 0.000 2.266 127 Y HA 0.255 4.805 4.550 -0.000 0.000 0.294 127 Y C 1.332 177.281 175.900 0.082 0.000 1.127 127 Y CA 0.156 58.285 58.100 0.049 0.000 1.140 127 Y CB -0.354 38.106 38.460 0.000 0.000 1.071 127 Y HN 0.577 nan 8.280 nan 0.000 0.525 128 N N -2.011 116.792 118.700 0.172 0.000 4.046 128 N HA 0.221 4.961 4.740 -0.000 0.000 0.217 128 N C -3.367 172.118 175.510 -0.041 0.000 1.317 128 N CA -1.300 51.657 53.050 -0.155 0.000 0.871 128 N CB 1.216 39.604 38.487 -0.164 0.000 1.461 128 N HN -0.372 nan 8.380 nan 0.000 0.489 129 P HA 0.034 nan 4.420 nan 0.000 0.266 129 P C -1.067 176.286 177.300 0.088 0.000 1.193 129 P CA -0.089 63.046 63.100 0.059 0.000 0.770 129 P CB 0.550 32.242 31.700 -0.012 0.000 0.836 130 V N 3.030 123.024 119.914 0.134 0.000 2.384 130 V HA 0.202 4.321 4.120 -0.000 0.000 0.287 130 V C 0.356 176.593 176.094 0.239 0.000 1.020 130 V CA -0.369 62.032 62.300 0.169 0.000 0.850 130 V CB 1.534 33.414 31.823 0.095 0.000 0.987 130 V HN 0.474 nan 8.190 nan 0.000 0.436 131 S N 5.182 121.037 115.700 0.258 0.000 2.572 131 S HA 0.663 5.133 4.470 -0.000 0.000 0.279 131 S C -0.454 174.288 174.600 0.236 0.000 1.341 131 S CA -0.011 58.295 58.200 0.176 0.000 1.043 131 S CB 0.150 63.502 63.200 0.254 0.000 0.887 131 S HN 0.718 nan 8.310 nan 0.000 0.516 132 F N -0.855 119.095 119.950 -0.000 0.000 2.770 132 F HA 0.774 5.301 4.527 -0.000 0.000 0.313 132 F C -1.026 174.787 175.800 0.021 0.000 1.154 132 F CA -1.471 56.529 58.000 -0.001 0.000 0.923 132 F CB 0.647 39.608 39.000 -0.064 0.000 1.301 132 F HN 0.571 nan 8.300 nan 0.000 0.449 133 A N 1.758 124.673 122.820 0.158 0.000 2.350 133 A HA 0.927 5.247 4.320 -0.000 0.000 0.324 133 A C -1.407 176.402 177.584 0.375 0.000 1.118 133 A CA -0.604 51.484 52.037 0.084 0.000 0.783 133 A CB 1.010 20.034 19.000 0.040 0.000 1.236 133 A HN 1.405 nan 8.150 nan 0.000 0.457 134 F N -0.405 119.572 119.950 0.044 0.000 2.726 134 F HA 0.745 5.272 4.527 -0.000 0.000 0.324 134 F C -0.413 175.407 175.800 0.032 0.000 1.140 134 F CA -0.939 57.114 58.000 0.088 0.000 0.964 134 F CB 1.412 40.502 39.000 0.151 0.000 1.399 134 F HN 0.555 nan 8.300 nan 0.000 0.491 135 E N 2.075 122.442 120.200 0.278 0.000 2.046 135 E HA 0.489 4.839 4.350 -0.000 0.000 0.279 135 E C -1.301 175.374 176.600 0.125 0.000 0.989 135 E CA -0.570 55.895 56.400 0.109 0.000 0.798 135 E CB 1.387 31.177 29.700 0.150 0.000 1.086 135 E HN 0.628 nan 8.360 nan 0.000 0.399 139 N N 1.630 120.444 118.700 0.190 0.000 2.112 139 N HA -0.298 4.442 4.740 -0.000 0.000 0.200 139 N C 1.606 177.243 175.510 0.211 0.000 1.011 139 N CA 2.964 56.111 53.050 0.162 0.000 0.891 139 N CB -0.352 38.199 38.487 0.107 0.000 1.060 139 N HN 0.847 nan 8.380 nan 0.000 0.478 140 D N -0.608 119.944 120.400 0.255 0.000 2.149 140 D HA -0.258 4.382 4.640 -0.000 0.000 0.194 140 D C 1.860 178.392 176.300 0.386 0.000 1.001 140 D CA 1.061 55.237 54.000 0.294 0.000 0.849 140 D CB -0.845 40.136 40.800 0.303 0.000 0.939 140 D HN 0.406 nan 8.370 nan 0.000 0.449 141 F N 1.821 121.989 119.950 0.363 0.000 2.202 141 F HA -0.088 4.439 4.527 -0.000 0.000 0.301 141 F C 2.308 178.278 175.800 0.283 0.000 1.082 141 F CA 0.923 59.031 58.000 0.179 0.000 1.313 141 F CB -0.211 38.718 39.000 -0.119 0.000 1.024 141 F HN -0.132 nan 8.300 nan 0.000 0.495 142 L N -0.688 120.658 121.223 0.205 0.000 2.141 142 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 142 L C 2.461 179.424 176.870 0.154 0.000 1.094 142 L CA 1.430 56.379 54.840 0.182 0.000 0.763 142 L CB -0.638 41.472 42.059 0.085 0.000 0.908 142 L HN 0.274 nan 8.230 nan 0.000 0.437 143 M N -1.154 118.506 119.600 0.100 0.000 2.419 143 M HA -0.101 4.379 4.480 -0.000 0.000 0.264 143 M C 0.818 177.099 176.300 -0.032 0.000 1.082 143 M CA 0.463 55.790 55.300 0.044 0.000 1.119 143 M CB 0.030 32.667 32.600 0.061 0.000 1.398 143 M HN 0.085 nan 8.290 nan 0.000 0.453 144 Y N 1.098 121.285 120.300 -0.188 0.000 3.053 144 Y HA -0.287 4.263 4.550 -0.000 0.000 0.346 144 Y C 0.836 176.454 175.900 -0.470 0.000 1.279 144 Y CA 1.494 59.397 58.100 -0.328 0.000 1.513 144 Y CB 0.417 38.531 38.460 -0.577 0.000 1.295 144 Y HN 0.245 nan 8.280 nan 0.000 0.642 145 R N 1.283 120.958 120.500 -1.375 0.000 2.624 145 R HA 0.215 4.555 4.340 -0.000 0.000 0.176 145 R C -0.907 174.861 176.300 -0.887 0.000 0.956 145 R CA -0.192 55.369 56.100 -0.898 0.000 1.723 145 R CB 0.523 30.545 30.300 -0.463 0.000 1.693 145 R HN 0.564 nan 8.270 nan 0.000 0.520 146 K N -0.581 119.147 120.400 -1.120 0.000 2.607 146 K HA 0.506 4.826 4.320 -0.000 0.000 0.287 146 K C -0.906 175.511 176.600 -0.306 0.000 0.996 146 K CA 0.018 56.004 56.287 -0.502 0.000 0.876 146 K CB 1.838 34.174 32.500 -0.274 0.000 1.496 146 K HN 0.140 nan 8.250 nan 0.000 0.415 147 G N 1.158 109.941 108.800 -0.029 0.000 2.750 147 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.228 147 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.228 147 G C -0.754 174.299 174.900 0.254 0.000 1.367 147 G CA -0.290 44.846 45.100 0.059 0.000 0.871 147 G HN 0.565 nan 8.290 nan 0.000 0.560 148 I N 0.928 121.609 120.570 0.186 0.000 2.301 148 I HA 0.278 4.448 4.170 -0.000 0.000 0.292 148 I C 0.499 176.832 176.117 0.360 0.000 1.046 148 I CA -0.535 60.922 61.300 0.262 0.000 1.282 148 I CB 0.863 38.963 38.000 0.166 0.000 1.409 148 I HN 0.542 nan 8.210 nan 0.000 0.484 149 Y N 7.159 127.679 120.300 0.365 0.000 2.511 149 Y HA 0.272 4.822 4.550 -0.000 0.000 0.332 149 Y C 0.362 176.418 175.900 0.260 0.000 1.177 149 Y CA 0.615 58.927 58.100 0.353 0.000 1.422 149 Y CB 0.819 39.531 38.460 0.420 0.000 1.271 149 Y HN 0.598 nan 8.280 nan 0.000 0.550 150 S N 3.885 119.306 115.700 -0.464 0.000 2.547 150 S HA 0.685 5.155 4.470 -0.000 0.000 0.270 150 S C -1.487 172.817 174.600 -0.493 0.000 1.150 150 S CA -0.434 57.557 58.200 -0.348 0.000 0.850 150 S CB 1.472 64.621 63.200 -0.085 0.000 1.118 150 S HN 0.855 nan 8.310 nan 0.000 0.461 151 S N 0.185 115.723 115.700 -0.269 0.000 2.625 151 S HA 0.681 5.151 4.470 -0.000 0.000 0.271 151 S C 0.252 174.834 174.600 -0.031 0.000 1.161 151 S CA 0.282 58.392 58.200 -0.151 0.000 0.820 151 S CB 1.440 64.585 63.200 -0.092 0.000 1.137 151 S HN 1.202 nan 8.310 nan 0.000 0.470 152 T N -1.120 113.436 114.554 0.005 0.000 2.975 152 T HA 0.277 4.627 4.350 -0.000 0.000 0.261 152 T C 1.223 175.949 174.700 0.043 0.000 0.984 152 T CA 0.718 62.832 62.100 0.024 0.000 0.911 152 T CB -0.056 68.822 68.868 0.017 0.000 1.127 152 T HN 0.292 nan 8.240 nan 0.000 0.514 153 S N 1.368 117.102 115.700 0.058 0.000 2.404 153 S HA 0.165 4.635 4.470 -0.000 0.000 0.223 153 S C 1.513 176.168 174.600 0.092 0.000 1.040 153 S CA 0.345 58.589 58.200 0.072 0.000 0.957 153 S CB -0.516 62.733 63.200 0.082 0.000 0.826 153 S HN 0.920 nan 8.310 nan 0.000 0.491 154 c N 2.751 121.425 118.600 0.123 0.000 2.676 154 c HA 0.345 4.915 4.570 -0.000 0.000 0.416 154 c C 0.802 174.966 174.090 0.124 0.000 1.299 154 c CA -0.724 55.696 56.329 0.152 0.000 2.048 154 c CB -0.773 41.879 42.510 0.236 0.000 2.713 154 c HN 0.700 nan 8.230 nan 0.000 0.624 155 D N -0.226 120.192 120.400 0.029 0.000 3.033 155 D HA -0.255 4.385 4.640 -0.000 0.000 0.214 155 D C 0.501 176.812 176.300 0.019 0.000 1.173 155 D CA 2.195 56.207 54.000 0.019 0.000 0.930 155 D CB -0.449 40.363 40.800 0.020 0.000 1.092 155 D HN 0.922 nan 8.370 nan 0.000 0.384 156 K N -0.307 120.110 120.400 0.028 0.000 3.199 156 K HA 0.168 4.488 4.320 -0.000 0.000 0.181 156 K C -1.215 175.404 176.600 0.032 0.000 1.067 156 K CA -0.145 56.158 56.287 0.027 0.000 1.021 156 K CB 0.690 33.213 32.500 0.038 0.000 0.688 156 K HN -0.029 nan 8.250 nan 0.000 0.415 157 V N 2.827 122.757 119.914 0.028 0.000 2.461 157 V HA 0.212 4.332 4.120 -0.000 0.000 0.275 157 V C 0.311 176.391 176.094 -0.024 0.000 1.047 157 V CA -0.486 61.828 62.300 0.025 0.000 0.955 157 V CB 0.945 32.795 31.823 0.046 0.000 0.988 157 V HN 0.543 nan 8.190 nan 0.000 0.471 158 N N 1.399 120.057 118.700 -0.071 0.000 2.390 158 N HA 0.192 4.932 4.740 -0.000 0.000 0.259 158 N C -0.558 174.910 175.510 -0.070 0.000 1.395 158 N CA -0.462 52.547 53.050 -0.068 0.000 0.852 158 N CB 0.169 38.623 38.487 -0.055 0.000 1.371 158 N HN 0.764 nan 8.380 nan 0.000 0.491 159 H N 0.043 118.907 119.070 -0.344 0.000 3.129 159 H HA 0.714 5.270 4.556 -0.000 0.000 0.342 159 H C -1.790 173.284 175.328 -0.423 0.000 1.092 159 H CA -0.666 55.110 56.048 -0.453 0.000 1.310 159 H CB 1.452 30.737 29.762 -0.794 0.000 1.932 159 H HN 0.300 nan 8.280 nan 0.000 0.507 160 A N 4.134 126.602 122.820 -0.586 0.000 2.318 160 A HA 0.770 5.090 4.320 -0.000 0.000 0.324 160 A C -0.659 176.503 177.584 -0.703 0.000 1.170 160 A CA 0.066 51.794 52.037 -0.514 0.000 0.810 160 A CB 0.487 19.356 19.000 -0.219 0.000 1.198 160 A HN 0.786 nan 8.150 nan 0.000 0.484 161 V N -0.248 119.221 119.914 -0.741 0.000 3.156 161 V HA 0.806 4.926 4.120 -0.000 0.000 0.310 161 V C -1.034 174.691 176.094 -0.616 0.000 1.234 161 V CA -0.967 60.945 62.300 -0.647 0.000 1.065 161 V CB 1.649 33.185 31.823 -0.478 0.000 1.088 161 V HN 0.908 nan 8.190 nan 0.000 0.451 162 L N 2.144 123.165 121.223 -0.338 0.000 2.324 162 L HA 0.853 5.193 4.340 -0.000 0.000 0.274 162 L C 0.505 177.414 176.870 0.065 0.000 1.012 162 L CA -0.409 54.368 54.840 -0.106 0.000 0.859 162 L CB 0.425 42.461 42.059 -0.039 0.000 1.224 162 L HN 1.098 nan 8.230 nan 0.000 0.429 163 A N 4.276 127.256 122.820 0.266 0.000 2.505 163 A HA 0.368 4.688 4.320 -0.000 0.000 0.271 163 A C 0.927 178.627 177.584 0.193 0.000 1.112 163 A CA 0.465 52.602 52.037 0.168 0.000 0.781 163 A CB -0.170 18.660 19.000 -0.283 0.000 1.059 163 A HN 1.229 nan 8.150 nan 0.000 0.508 164 V N 0.851 120.918 119.914 0.255 0.000 3.427 164 V HA 0.659 4.778 4.120 -0.000 0.000 0.305 164 V C 0.614 176.905 176.094 0.328 0.000 1.412 164 V CA 0.557 63.062 62.300 0.340 0.000 1.086 164 V CB -0.752 31.286 31.823 0.359 0.000 0.964 164 V HN 1.577 nan 8.190 nan 0.000 0.439 165 G N -0.021 108.954 108.800 0.292 0.000 2.340 165 G HA2 0.560 4.520 3.960 -0.000 0.000 0.299 165 G HA3 0.560 4.520 3.960 -0.000 0.000 0.299 165 G C -1.607 173.466 174.900 0.288 0.000 1.291 165 G CA -0.078 45.089 45.100 0.111 0.000 0.841 165 G HN 0.929 nan 8.290 nan 0.000 0.500 166 Y N -2.939 117.389 120.300 0.047 0.000 2.725 166 Y HA 0.900 5.450 4.550 -0.000 0.000 0.333 166 Y C 0.553 176.165 175.900 -0.480 0.000 1.242 166 Y CA -0.372 57.613 58.100 -0.192 0.000 1.059 166 Y CB 1.049 39.244 38.460 -0.442 0.000 1.306 166 Y HN 1.794 nan 8.280 nan 0.000 0.454 167 G N -0.014 108.383 108.800 -0.672 0.000 2.693 167 G HA2 0.191 4.151 3.960 -0.000 0.000 0.119 167 G HA3 0.191 4.151 3.960 -0.000 0.000 0.119 167 G C -0.846 173.497 174.900 -0.928 0.000 1.063 167 G CA -0.230 44.321 45.100 -0.915 0.000 1.405 167 G HN 0.764 nan 8.290 nan 0.000 0.626 168 I N 3.485 124.094 120.570 0.066 0.000 2.760 168 I HA -0.103 4.067 4.170 -0.000 0.000 0.143 168 I C -1.625 174.553 176.117 0.101 0.000 0.888 168 I CA 0.269 61.614 61.300 0.076 0.000 2.757 168 I CB -0.850 37.209 38.000 0.099 0.000 0.578 168 I HN 0.257 nan 8.210 nan 0.000 0.352 169 P HA 0.192 nan 4.420 nan 0.000 0.269 169 P C -0.871 176.416 177.300 -0.021 0.000 1.252 169 P CA 0.101 63.150 63.100 -0.085 0.000 0.780 169 P CB 0.190 31.797 31.700 -0.155 0.000 0.829 170 Y N 0.660 120.918 120.300 -0.070 0.000 2.549 170 Y HA 0.700 5.250 4.550 -0.000 0.000 0.339 170 Y C -0.895 175.004 175.900 -0.002 0.000 1.053 170 Y CA -1.751 56.347 58.100 -0.003 0.000 1.105 170 Y CB 0.974 39.491 38.460 0.095 0.000 1.258 170 Y HN 0.259 nan 8.280 nan 0.000 0.478 171 W N 2.552 124.036 121.300 0.306 0.000 2.496 171 W HA 0.670 5.330 4.660 -0.000 0.000 0.327 171 W C -0.924 175.762 176.519 0.277 0.000 1.086 171 W CA -0.797 56.656 57.345 0.181 0.000 1.222 171 W CB 1.624 31.092 29.460 0.013 0.000 1.304 171 W HN 0.356 nan 8.180 nan 0.000 0.547 172 I N 4.518 125.426 120.570 0.564 0.000 2.328 172 I HA 0.272 4.442 4.170 -0.000 0.000 0.287 172 I C -0.627 175.612 176.117 0.204 0.000 1.012 172 I CA -0.926 60.580 61.300 0.344 0.000 1.195 172 I CB 0.526 38.694 38.000 0.280 0.000 1.350 172 I HN -0.056 nan 8.210 nan 0.000 0.464 173 V N 6.170 126.075 119.914 -0.015 0.000 2.487 173 V HA 0.328 4.448 4.120 -0.000 0.000 0.298 173 V C 0.098 176.201 176.094 0.015 0.000 1.028 173 V CA -0.954 61.231 62.300 -0.192 0.000 0.860 173 V CB 1.832 33.138 31.823 -0.863 0.000 0.991 173 V HN 0.647 nan 8.190 nan 0.000 0.427 174 K N 4.035 124.491 120.400 0.094 0.000 2.297 174 K HA 0.317 4.637 4.320 -0.000 0.000 0.286 174 K C -0.205 176.254 176.600 -0.235 0.000 1.053 174 K CA -0.129 56.018 56.287 -0.232 0.000 0.940 174 K CB 0.781 33.106 32.500 -0.292 0.000 1.019 174 K HN 0.856 nan 8.250 nan 0.000 0.475 175 N N 0.303 118.855 118.700 -0.246 0.000 2.491 175 N HA 0.147 4.887 4.740 -0.000 0.000 0.279 175 N C -0.643 174.594 175.510 -0.455 0.000 1.236 175 N CA -0.635 52.195 53.050 -0.366 0.000 0.982 175 N CB 0.926 39.062 38.487 -0.586 0.000 1.194 175 N HN 0.518 nan 8.380 nan 0.000 0.582 176 S N 0.010 115.334 115.700 -0.628 0.000 2.499 176 S HA 0.306 4.776 4.470 -0.000 0.000 0.238 176 S C -1.155 173.219 174.600 -0.377 0.000 1.205 176 S CA -0.749 57.156 58.200 -0.492 0.000 1.203 176 S CB -0.291 62.607 63.200 -0.504 0.000 0.954 176 S HN 0.535 nan 8.310 nan 0.000 0.484 177 W N 1.690 122.771 121.300 -0.364 0.000 1.645 177 W HA 0.602 5.262 4.660 -0.000 0.000 0.315 177 W C 0.825 177.252 176.519 -0.153 0.000 0.870 177 W CA -0.981 56.166 57.345 -0.330 0.000 2.483 177 W CB -0.218 28.946 29.460 -0.494 0.000 1.339 177 W HN 0.748 nan 8.180 nan 0.000 0.549 178 G N 2.664 111.504 108.800 0.067 0.000 2.797 178 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.686 178 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.686 178 G C -0.595 174.404 174.900 0.164 0.000 1.452 178 G CA -0.478 44.678 45.100 0.093 0.000 0.986 178 G HN 0.006 nan 8.290 nan 0.000 0.595 179 P HA -0.185 nan 4.420 nan 0.000 0.221 179 P C 1.329 178.753 177.300 0.206 0.000 1.141 179 P CA 1.590 64.794 63.100 0.174 0.000 0.794 179 P CB 0.220 31.998 31.700 0.129 0.000 0.764 180 Q N -1.180 118.744 119.800 0.206 0.000 2.096 180 Q HA -0.019 4.321 4.340 -0.000 0.000 0.197 180 Q C 0.810 176.968 176.000 0.263 0.000 0.964 180 Q CA 0.756 56.675 55.803 0.194 0.000 0.838 180 Q CB -0.675 28.153 28.738 0.149 0.000 0.906 180 Q HN 0.381 nan 8.270 nan 0.000 0.444 181 W N 0.875 122.259 121.300 0.140 0.000 2.190 181 W HA 0.356 5.016 4.660 -0.000 0.000 0.330 181 W C 1.055 177.713 176.519 0.231 0.000 1.299 181 W CA 0.849 58.306 57.345 0.186 0.000 1.215 181 W CB 0.219 29.855 29.460 0.294 0.000 1.147 181 W HN 0.420 nan 8.180 nan 0.000 0.563 182 G N 4.702 113.104 108.800 -0.662 0.000 2.578 182 G HA2 -0.350 3.609 3.960 -0.000 0.000 0.284 182 G HA3 -0.350 3.609 3.960 -0.000 0.000 0.284 182 G C -0.292 174.562 174.900 -0.076 0.000 1.283 182 G CA 0.373 45.091 45.100 -0.636 0.000 0.944 182 G HN 0.786 nan 8.290 nan 0.000 0.558 183 M N 1.458 121.132 119.600 0.123 0.000 2.557 183 M HA 0.296 4.776 4.480 -0.000 0.000 0.328 183 M C 0.719 177.190 176.300 0.285 0.000 1.423 183 M CA 0.493 55.891 55.300 0.163 0.000 1.418 183 M CB -0.288 32.408 32.600 0.160 0.000 1.381 183 M HN 0.578 nan 8.290 nan 0.000 0.467 184 N N 1.941 120.783 118.700 0.237 0.000 2.710 184 N HA -0.220 4.520 4.740 -0.000 0.000 0.249 184 N C 0.703 176.446 175.510 0.388 0.000 1.059 184 N CA 1.190 54.406 53.050 0.277 0.000 0.720 184 N CB -1.512 37.118 38.487 0.238 0.000 0.983 184 N HN 1.100 nan 8.380 nan 0.000 0.544 185 G N -3.506 105.573 108.800 0.466 0.000 2.232 185 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.226 185 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.226 185 G C 0.002 175.227 174.900 0.542 0.000 0.996 185 G CA 0.192 45.578 45.100 0.476 0.000 0.626 185 G HN 0.458 nan 8.290 nan 0.000 0.509 186 Y N -0.090 120.506 120.300 0.493 0.000 2.545 186 Y HA 0.725 5.275 4.550 -0.000 0.000 0.324 186 Y C 0.364 176.625 175.900 0.602 0.000 1.220 186 Y CA -0.620 57.767 58.100 0.479 0.000 1.290 186 Y CB 1.209 39.815 38.460 0.243 0.000 1.355 186 Y HN 0.440 nan 8.280 nan 0.000 0.516 187 F N -0.526 119.706 119.950 0.469 0.000 2.608 187 F HA 0.650 5.177 4.527 -0.000 0.000 0.309 187 F C -2.459 173.450 175.800 0.181 0.000 1.103 187 F CA -1.415 56.654 58.000 0.115 0.000 0.954 187 F CB 0.827 39.733 39.000 -0.155 0.000 1.267 187 F HN 0.026 nan 8.300 nan 0.000 0.444 188 L N 4.864 126.269 121.223 0.302 0.000 2.289 188 L HA 0.563 4.903 4.340 -0.000 0.000 0.285 188 L C -0.132 176.998 176.870 0.434 0.000 1.049 188 L CA -0.708 54.270 54.840 0.230 0.000 0.804 188 L CB 1.159 43.219 42.059 0.002 0.000 1.195 188 L HN 0.896 nan 8.230 nan 0.000 0.428 189 I N 1.277 122.108 120.570 0.435 0.000 2.957 189 I HA 0.308 4.478 4.170 -0.000 0.000 0.310 189 I C 0.168 176.540 176.117 0.425 0.000 1.063 189 I CA -0.867 60.747 61.300 0.523 0.000 1.033 189 I CB 2.534 40.847 38.000 0.523 0.000 1.230 189 I HN 0.705 nan 8.210 nan 0.000 0.447 190 E N 5.057 125.463 120.200 0.343 0.000 2.415 190 E HA 0.030 4.380 4.350 -0.000 0.000 0.260 190 E C -0.455 176.261 176.600 0.193 0.000 1.016 190 E CA -0.079 56.458 56.400 0.227 0.000 0.924 190 E CB 0.601 30.389 29.700 0.147 0.000 0.961 190 E HN 0.406 nan 8.360 nan 0.000 0.459 191 R N 3.334 123.860 120.500 0.043 0.000 2.500 191 R HA 0.570 4.910 4.340 -0.000 0.000 0.277 191 R C -0.016 176.201 176.300 -0.138 0.000 1.026 191 R CA 0.569 56.545 56.100 -0.206 0.000 1.058 191 R CB 1.035 30.963 30.300 -0.620 0.000 1.078 191 R HN 0.784 nan 8.270 nan 0.000 0.509 199 M N 1.830 121.500 119.600 0.118 0.000 2.284 199 M HA 0.131 4.611 4.480 -0.000 0.000 0.351 199 M C 0.600 176.996 176.300 0.161 0.000 1.443 199 M CA 1.097 56.474 55.300 0.130 0.000 1.031 199 M CB -0.675 32.010 32.600 0.142 0.000 1.893 199 M HN 0.383 nan 8.290 nan 0.000 0.456 200 c N 4.252 122.960 118.600 0.179 0.000 4.350 200 c HA -0.084 4.486 4.570 -0.000 0.000 0.302 200 c C 1.350 175.587 174.090 0.246 0.000 1.390 200 c CA 0.594 57.066 56.329 0.239 0.000 2.016 200 c CB -3.013 39.714 42.510 0.361 0.000 1.271 200 c HN 1.710 nan 8.230 nan 0.000 0.760 201 G N -0.757 108.149 108.800 0.177 0.000 2.203 201 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.263 201 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.263 201 G C 0.618 175.630 174.900 0.186 0.000 1.012 201 G CA 0.346 45.545 45.100 0.166 0.000 0.749 201 G HN 0.840 nan 8.290 nan 0.000 0.512 202 L N -0.427 120.883 121.223 0.145 0.000 2.198 202 L HA -0.059 4.281 4.340 -0.000 0.000 0.218 202 L C 2.568 179.395 176.870 -0.071 0.000 1.084 202 L CA 3.028 57.875 54.840 0.012 0.000 0.779 202 L CB -0.571 41.438 42.059 -0.083 0.000 0.890 202 L HN 1.142 nan 8.230 nan 0.000 0.439 203 A N -3.067 119.768 122.820 0.024 0.000 2.616 203 A HA 0.630 4.950 4.320 -0.000 0.000 0.294 203 A C 1.824 179.459 177.584 0.085 0.000 1.091 203 A CA 0.439 52.495 52.037 0.032 0.000 0.971 203 A CB -0.209 18.808 19.000 0.030 0.000 1.222 203 A HN 0.232 nan 8.150 nan 0.000 0.521 204 A N -0.290 122.597 122.820 0.111 0.000 1.902 204 A HA 0.023 4.343 4.320 -0.000 0.000 0.217 204 A C 1.316 178.956 177.584 0.093 0.000 1.181 204 A CA 1.614 53.710 52.037 0.098 0.000 0.623 204 A CB -0.775 18.286 19.000 0.102 0.000 0.818 204 A HN 1.601 nan 8.150 nan 0.000 0.443 205 C N -2.944 116.425 119.300 0.114 0.000 3.078 205 C HA 0.834 5.294 4.460 -0.000 0.000 0.320 205 C C -0.078 175.000 174.990 0.147 0.000 1.039 205 C CA -0.765 58.317 59.018 0.107 0.000 1.386 205 C CB -0.391 27.394 27.740 0.075 0.000 1.836 205 C HN 0.844 nan 8.230 nan 0.000 0.514 206 A N 2.958 125.876 122.820 0.163 0.000 2.435 206 A HA 1.078 5.398 4.320 -0.000 0.000 0.296 206 A C -0.124 177.597 177.584 0.227 0.000 1.147 206 A CA 0.101 52.269 52.037 0.218 0.000 0.775 206 A CB 1.754 20.888 19.000 0.224 0.000 1.340 206 A HN 2.328 nan 8.150 nan 0.000 0.427 207 S N -1.224 114.653 115.700 0.295 0.000 2.611 207 S HA 0.668 5.138 4.470 -0.000 0.000 0.270 207 S C -1.321 173.499 174.600 0.367 0.000 1.131 207 S CA -0.493 57.897 58.200 0.316 0.000 0.826 207 S CB 0.672 64.059 63.200 0.311 0.000 1.095 207 S HN 2.051 nan 8.310 nan 0.000 0.461 208 Y N -1.028 119.252 120.300 -0.033 0.000 2.524 208 Y HA 0.947 5.497 4.550 -0.000 0.000 0.347 208 Y C -3.403 172.181 175.900 -0.526 0.000 1.005 208 Y CA -2.642 55.339 58.100 -0.199 0.000 1.025 208 Y CB 1.604 40.032 38.460 -0.054 0.000 1.275 208 Y HN 0.634 nan 8.280 nan 0.000 0.460 209 P HA 0.459 nan 4.420 nan 0.000 0.289 209 P C -1.138 175.850 177.300 -0.520 0.000 1.293 209 P CA -0.505 62.058 63.100 -0.895 0.000 0.897 209 P CB 2.824 33.886 31.700 -1.063 0.000 1.166 210 I N 3.855 124.170 120.570 -0.426 0.000 2.307 210 I HA 0.254 4.424 4.170 -0.000 0.000 0.287 210 I C -1.284 174.727 176.117 -0.177 0.000 1.054 210 I CA -2.588 58.544 61.300 -0.280 0.000 1.218 210 I CB 0.844 38.682 38.000 -0.270 0.000 1.398 210 I HN 0.279 nan 8.210 nan 0.000 0.475 211 P HA 0.276 nan 4.420 nan 0.000 0.309 211 P C -0.286 176.992 177.300 -0.037 0.000 1.423 211 P CA 0.530 63.597 63.100 -0.054 0.000 0.814 211 P CB 0.644 32.324 31.700 -0.033 0.000 1.900 212 V N 0.000 119.894 119.914 -0.033 0.000 2.409 212 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 212 V CA 0.000 62.283 62.300 -0.028 0.000 1.235 212 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 212 V HN 0.000 nan 8.190 nan 0.000 0.556