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 1ej1_1_B DATA FIRST_RESID 28 DATA SEQUENCE VANPEHYIKH PLQNRWALWF FKNDKSKTWQ ANLRLISKFD TVEDFWALYN DATA SEQUENCE HIQLSSNLMP GCDYSLFKDG IEPMWEDEKN KRGGRWLITL NKQQRRSDLD DATA SEQUENCE RFWLETLLCL IGESFDDYSD DVCGAVVNVR AKGDKIAIWT TECENRDAVT DATA SEQUENCE HIGRVYKERL GLPPKIVIGY QSHADTATKS GSTTKNRFVV 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 28 V HA 0.000 nan 4.120 nan 0.000 0.244 28 V C 0.000 176.132 176.094 0.063 0.000 1.182 28 V CA 0.000 62.325 62.300 0.041 0.000 1.235 28 V CB 0.000 31.836 31.823 0.022 0.000 1.184 29 A N 3.821 126.689 122.820 0.080 0.000 2.445 29 A HA 0.611 4.929 4.320 -0.003 0.000 0.242 29 A C 0.092 177.720 177.584 0.073 0.000 1.075 29 A CA 0.139 52.262 52.037 0.142 0.000 0.777 29 A CB 0.216 19.334 19.000 0.197 0.000 1.013 29 A HN 0.805 nan 8.150 nan 0.000 0.493 30 N N 2.268 120.990 118.700 0.038 0.000 2.444 30 N HA 0.314 5.052 4.740 -0.003 0.000 0.262 30 N C -1.912 173.575 175.510 -0.038 0.000 0.974 30 N CA -2.239 50.703 53.050 -0.179 0.000 0.933 30 N CB 1.740 39.855 38.487 -0.620 0.000 1.137 30 N HN 0.279 nan 8.380 nan 0.000 0.498 31 P HA -0.096 nan 4.420 nan 0.000 0.225 31 P C 0.329 177.733 177.300 0.174 0.000 1.148 31 P CA 1.059 64.198 63.100 0.066 0.000 0.779 31 P CB 0.553 32.213 31.700 -0.067 0.000 0.780 32 E N -0.792 119.425 120.200 0.028 0.000 2.274 32 E HA -0.152 4.196 4.350 -0.003 0.000 0.194 32 E C 1.534 178.223 176.600 0.148 0.000 0.996 32 E CA 0.679 57.104 56.400 0.043 0.000 0.840 32 E CB -0.480 29.203 29.700 -0.030 0.000 0.772 32 E HN 0.503 nan 8.360 nan 0.000 0.491 33 H N -0.790 118.360 119.070 0.133 0.000 2.546 33 H HA -0.051 4.503 4.556 -0.003 0.000 0.277 33 H C 0.891 176.117 175.328 -0.171 0.000 1.004 33 H CA 0.615 56.647 56.048 -0.027 0.000 1.231 33 H CB -0.164 29.546 29.762 -0.087 0.000 1.382 33 H HN 0.289 nan 8.280 nan 0.000 0.580 34 Y N -0.223 120.146 120.300 0.114 0.000 2.482 34 Y HA 0.085 4.633 4.550 -0.003 0.000 0.270 34 Y C 1.006 176.918 175.900 0.019 0.000 1.152 34 Y CA -0.486 57.655 58.100 0.069 0.000 1.292 34 Y CB 0.416 38.907 38.460 0.052 0.000 1.070 34 Y HN -0.012 nan 8.280 nan 0.000 0.528 35 I N 2.304 122.922 120.570 0.079 0.000 2.668 35 I HA -0.110 4.058 4.170 -0.003 0.000 0.285 35 I C 0.564 176.586 176.117 -0.160 0.000 1.168 35 I CA -0.054 61.238 61.300 -0.014 0.000 1.424 35 I CB 0.090 38.070 38.000 -0.033 0.000 1.377 35 I HN 0.150 nan 8.210 nan 0.000 0.560 36 K N 5.925 126.290 120.400 -0.060 0.000 2.414 36 K HA 0.041 4.359 4.320 -0.003 0.000 0.272 36 K C -0.431 176.084 176.600 -0.141 0.000 0.993 36 K CA -0.109 56.167 56.287 -0.017 0.000 0.964 36 K CB 0.203 32.755 32.500 0.087 0.000 0.925 36 K HN 0.417 nan 8.250 nan 0.000 0.487 37 H N 3.003 122.132 119.070 0.098 0.000 2.652 37 H HA 0.138 4.692 4.556 -0.003 0.000 0.298 37 H C -2.066 173.326 175.328 0.106 0.000 1.076 37 H CA -1.768 54.334 56.048 0.090 0.000 1.360 37 H CB 0.276 30.088 29.762 0.083 0.000 1.421 37 H HN 0.393 nan 8.280 nan 0.000 0.464 38 P HA 0.026 nan 4.420 nan 0.000 0.272 38 P C -0.336 177.063 177.300 0.165 0.000 1.223 38 P CA -0.183 63.006 63.100 0.149 0.000 0.784 38 P CB 1.439 33.200 31.700 0.101 0.000 0.923 39 L N 1.568 122.901 121.223 0.184 0.000 2.431 39 L HA 0.241 4.579 4.340 -0.003 0.000 0.260 39 L C 2.210 179.176 176.870 0.160 0.000 1.098 39 L CA -0.492 54.464 54.840 0.194 0.000 0.800 39 L CB 0.345 42.581 42.059 0.295 0.000 1.210 39 L HN 0.325 nan 8.230 nan 0.000 0.465 40 Q N 0.284 120.179 119.800 0.159 0.000 2.224 40 Q HA -0.029 4.309 4.340 -0.003 0.000 0.203 40 Q C -0.353 175.691 176.000 0.073 0.000 0.970 40 Q CA 1.366 57.236 55.803 0.111 0.000 0.865 40 Q CB 0.235 29.041 28.738 0.113 0.000 0.922 40 Q HN 0.559 nan 8.270 nan 0.000 0.445 41 N N -1.174 117.585 118.700 0.099 0.000 2.405 41 N HA 0.340 5.077 4.740 -0.003 0.000 0.285 41 N C -1.477 173.896 175.510 -0.228 0.000 1.262 41 N CA -0.795 52.156 53.050 -0.165 0.000 0.773 41 N CB 1.527 39.713 38.487 -0.501 0.000 1.490 41 N HN -0.106 nan 8.380 nan 0.000 0.486 42 R N 0.874 121.149 120.500 -0.374 0.000 2.312 42 R HA 0.404 4.742 4.340 -0.003 0.000 0.311 42 R C -1.460 174.490 176.300 -0.583 0.000 1.004 42 R CA -0.354 55.572 56.100 -0.291 0.000 0.902 42 R CB 0.639 30.841 30.300 -0.163 0.000 1.073 42 R HN 0.520 nan 8.270 nan 0.000 0.457 43 W N 2.361 123.357 121.300 -0.506 0.000 2.781 43 W HA 0.659 5.318 4.660 -0.003 0.000 0.345 43 W C -0.708 175.519 176.519 -0.487 0.000 1.085 43 W CA -0.608 56.417 57.345 -0.534 0.000 1.198 43 W CB 2.089 31.055 29.460 -0.824 0.000 1.423 43 W HN 0.612 nan 8.180 nan 0.000 0.532 44 A N 2.402 125.287 122.820 0.108 0.000 2.371 44 A HA 0.768 5.086 4.320 -0.003 0.000 0.311 44 A C -1.979 175.765 177.584 0.266 0.000 1.068 44 A CA -0.767 51.325 52.037 0.092 0.000 0.744 44 A CB 1.232 20.266 19.000 0.058 0.000 1.239 44 A HN 0.669 nan 8.150 nan 0.000 0.435 45 L N 1.840 123.170 121.223 0.179 0.000 2.295 45 L HA 0.818 5.156 4.340 -0.003 0.000 0.285 45 L C -1.348 175.579 176.870 0.095 0.000 1.035 45 L CA -0.219 54.816 54.840 0.325 0.000 0.806 45 L CB 0.532 42.795 42.059 0.340 0.000 1.214 45 L HN 0.708 nan 8.230 nan 0.000 0.426 46 W N 4.647 126.147 121.300 0.333 0.000 2.639 46 W HA 0.585 5.243 4.660 -0.004 0.000 0.347 46 W C -0.965 175.796 176.519 0.404 0.000 1.067 46 W CA -0.281 57.227 57.345 0.270 0.000 1.218 46 W CB 1.448 30.991 29.460 0.139 0.000 1.393 46 W HN 0.356 nan 8.180 nan 0.000 0.557 47 F N 2.951 123.121 119.950 0.366 0.000 2.565 47 F HA 0.624 5.149 4.527 -0.004 0.000 0.313 47 F C -1.796 174.090 175.800 0.143 0.000 1.091 47 F CA -2.097 56.039 58.000 0.227 0.000 0.915 47 F CB 1.167 40.249 39.000 0.137 0.000 1.208 47 F HN 0.170 nan 8.300 nan 0.000 0.453 48 F N 6.148 125.532 119.950 -0.943 0.000 2.477 48 F HA 0.588 5.113 4.527 -0.004 0.000 0.335 48 F C -1.467 173.714 175.800 -1.032 0.000 1.130 48 F CA -0.654 56.876 58.000 -0.784 0.000 0.948 48 F CB 1.141 39.781 39.000 -0.601 0.000 1.154 48 F HN 0.481 nan 8.300 nan 0.000 0.439 49 K N 4.495 124.106 120.400 -1.314 0.000 2.323 49 K HA 0.313 4.631 4.320 -0.003 0.000 0.259 49 K C -0.763 175.171 176.600 -1.110 0.000 0.947 49 K CA -0.548 55.206 56.287 -0.888 0.000 0.819 49 K CB 0.991 33.305 32.500 -0.309 0.000 1.109 49 K HN 0.540 nan 8.250 nan 0.000 0.429 50 N N 3.826 122.079 118.700 -0.744 0.000 2.892 50 N HA -0.046 4.692 4.740 -0.003 0.000 0.300 50 N C -1.144 174.218 175.510 -0.247 0.000 1.211 50 N CA -0.012 52.769 53.050 -0.448 0.000 1.158 50 N CB -0.191 38.303 38.487 0.012 0.000 1.455 50 N HN 0.591 nan 8.380 nan 0.000 0.524 51 D N 1.258 121.483 120.400 -0.292 0.000 2.338 51 D HA 0.063 4.700 4.640 -0.003 0.000 0.255 51 D C 0.623 176.868 176.300 -0.092 0.000 1.237 51 D CA -0.097 53.810 54.000 -0.156 0.000 0.883 51 D CB 0.858 41.564 40.800 -0.156 0.000 1.087 51 D HN 0.121 nan 8.370 nan 0.000 0.485 52 K N 1.110 121.484 120.400 -0.043 0.000 2.442 52 K HA -0.083 4.235 4.320 -0.003 0.000 0.198 52 K C 1.740 178.340 176.600 -0.001 0.000 1.044 52 K CA 0.776 57.061 56.287 -0.004 0.000 0.948 52 K CB 0.042 32.547 32.500 0.009 0.000 0.762 52 K HN 0.391 nan 8.250 nan 0.000 0.472 53 S N -0.698 114.992 115.700 -0.016 0.000 2.603 53 S HA 0.111 4.579 4.470 -0.003 0.000 0.220 53 S C 0.362 174.958 174.600 -0.007 0.000 0.967 53 S CA -0.048 58.147 58.200 -0.009 0.000 0.920 53 S CB 0.079 63.271 63.200 -0.014 0.000 0.773 53 S HN 0.007 nan 8.310 nan 0.000 0.529 54 K N 1.604 121.995 120.400 -0.014 0.000 2.350 54 K HA 0.495 4.813 4.320 -0.003 0.000 0.241 54 K C -0.124 176.493 176.600 0.030 0.000 0.994 54 K CA -0.574 55.708 56.287 -0.009 0.000 0.839 54 K CB 1.621 34.090 32.500 -0.051 0.000 1.244 54 K HN 0.249 nan 8.250 nan 0.000 0.443 55 T N -2.328 112.255 114.554 0.049 0.000 2.868 55 T HA 0.022 4.370 4.350 -0.003 0.000 0.292 55 T C 0.872 175.665 174.700 0.155 0.000 1.028 55 T CA -0.502 61.665 62.100 0.112 0.000 1.059 55 T CB 0.473 69.404 68.868 0.106 0.000 0.991 55 T HN 0.780 nan 8.240 nan 0.000 0.531 56 W N 1.258 122.599 121.300 0.069 0.000 2.318 56 W HA -0.219 4.439 4.660 -0.004 0.000 0.313 56 W C 2.675 179.284 176.519 0.150 0.000 1.221 56 W CA 1.748 59.189 57.345 0.161 0.000 1.266 56 W CB -0.249 29.205 29.460 -0.010 0.000 1.150 56 W HN 0.923 nan 8.180 nan 0.000 0.496 57 Q N -0.127 119.840 119.800 0.278 0.000 2.135 57 Q HA -0.202 4.136 4.340 -0.003 0.000 0.204 57 Q C 2.181 178.140 176.000 -0.068 0.000 0.981 57 Q CA 2.006 57.858 55.803 0.083 0.000 0.856 57 Q CB -0.509 28.343 28.738 0.190 0.000 0.902 57 Q HN 0.318 nan 8.270 nan 0.000 0.425 58 A N 0.276 123.079 122.820 -0.029 0.000 2.167 58 A HA -0.051 4.267 4.320 -0.003 0.000 0.214 58 A C 1.366 178.878 177.584 -0.119 0.000 1.151 58 A CA 0.710 52.718 52.037 -0.048 0.000 0.735 58 A CB -0.125 18.863 19.000 -0.021 0.000 0.802 58 A HN 0.356 nan 8.150 nan 0.000 0.467 59 N N -0.391 118.176 118.700 -0.221 0.000 2.398 59 N HA 0.079 4.817 4.740 -0.003 0.000 0.188 59 N C -0.385 174.884 175.510 -0.402 0.000 1.122 59 N CA 0.174 52.976 53.050 -0.413 0.000 0.866 59 N CB 0.004 38.034 38.487 -0.762 0.000 0.970 59 N HN 0.275 nan 8.380 nan 0.000 0.462 60 L N 1.098 122.191 121.223 -0.217 0.000 2.305 60 L HA 0.321 4.659 4.340 -0.003 0.000 0.281 60 L C 0.115 177.062 176.870 0.129 0.000 1.085 60 L CA -0.114 54.697 54.840 -0.050 0.000 0.813 60 L CB 0.798 42.779 42.059 -0.129 0.000 1.157 60 L HN -0.122 nan 8.230 nan 0.000 0.436 61 R N 3.212 123.855 120.500 0.237 0.000 2.628 61 R HA 0.550 4.888 4.340 -0.003 0.000 0.288 61 R C -1.600 174.759 176.300 0.099 0.000 0.980 61 R CA -0.736 55.467 56.100 0.172 0.000 0.891 61 R CB 1.254 31.634 30.300 0.135 0.000 1.188 61 R HN 0.452 nan 8.270 nan 0.000 0.450 62 L N 6.105 127.183 121.223 -0.243 0.000 2.315 62 L HA 0.274 4.612 4.340 -0.003 0.000 0.283 62 L C 0.193 176.878 176.870 -0.309 0.000 1.089 62 L CA 0.309 54.700 54.840 -0.749 0.000 0.833 62 L CB 0.489 42.010 42.059 -0.898 0.000 1.170 62 L HN 0.763 nan 8.230 nan 0.000 0.442 63 I N 2.344 122.800 120.570 -0.189 0.000 2.339 63 I HA 0.117 4.285 4.170 -0.003 0.000 0.245 63 I C 0.951 177.038 176.117 -0.049 0.000 1.096 63 I CA 0.821 62.095 61.300 -0.043 0.000 1.408 63 I CB -0.700 37.345 38.000 0.074 0.000 1.092 63 I HN 0.745 nan 8.210 nan 0.000 0.423 64 S N -0.601 115.070 115.700 -0.049 0.000 2.597 64 S HA 0.428 4.896 4.470 -0.003 0.000 0.274 64 S C -1.305 173.330 174.600 0.058 0.000 1.132 64 S CA -0.773 57.440 58.200 0.021 0.000 0.835 64 S CB 1.506 64.763 63.200 0.095 0.000 1.092 64 S HN 0.102 nan 8.310 nan 0.000 0.457 65 K N 1.369 121.819 120.400 0.083 0.000 2.318 65 K HA 0.773 5.091 4.320 -0.003 0.000 0.249 65 K C -1.409 175.307 176.600 0.195 0.000 0.942 65 K CA -0.641 55.678 56.287 0.052 0.000 0.808 65 K CB 1.561 34.055 32.500 -0.011 0.000 1.189 65 K HN 0.521 nan 8.250 nan 0.000 0.428 66 F N -0.626 119.413 119.950 0.147 0.000 2.654 66 F HA 0.422 4.947 4.527 -0.003 0.000 0.308 66 F C -0.670 175.246 175.800 0.193 0.000 1.108 66 F CA -1.111 56.982 58.000 0.155 0.000 0.957 66 F CB 1.302 40.405 39.000 0.171 0.000 1.309 66 F HN 0.504 nan 8.300 nan 0.000 0.446 67 D N -1.214 119.397 120.400 0.353 0.000 2.562 67 D HA 0.233 4.870 4.640 -0.003 0.000 0.246 67 D C -0.179 176.301 176.300 0.300 0.000 1.347 67 D CA 0.271 54.426 54.000 0.258 0.000 0.800 67 D CB 0.350 41.222 40.800 0.120 0.000 1.111 67 D HN 0.791 nan 8.370 nan 0.000 0.508 68 T N -3.750 111.027 114.554 0.372 0.000 2.887 68 T HA 0.464 4.812 4.350 -0.003 0.000 0.292 68 T C 0.992 175.868 174.700 0.293 0.000 1.087 68 T CA -0.609 61.663 62.100 0.287 0.000 1.009 68 T CB 1.599 70.601 68.868 0.223 0.000 1.203 68 T HN -0.235 nan 8.240 nan 0.000 0.518 69 V N 0.988 121.060 119.914 0.264 0.000 2.358 69 V HA -0.074 4.044 4.120 -0.003 0.000 0.246 69 V C 2.643 178.927 176.094 0.315 0.000 1.047 69 V CA 1.976 64.435 62.300 0.264 0.000 1.035 69 V CB -1.014 30.971 31.823 0.271 0.000 0.658 69 V HN 0.914 nan 8.190 nan 0.000 0.452 70 E N 0.249 120.624 120.200 0.291 0.000 2.077 70 E HA -0.188 4.160 4.350 -0.003 0.000 0.193 70 E C 1.956 178.660 176.600 0.175 0.000 0.989 70 E CA 1.412 57.968 56.400 0.259 0.000 0.800 70 E CB -0.289 29.539 29.700 0.214 0.000 0.746 70 E HN 0.565 nan 8.360 nan 0.000 0.452 71 D N -0.525 119.961 120.400 0.143 0.000 2.224 71 D HA -0.102 4.536 4.640 -0.003 0.000 0.205 71 D C 1.625 177.821 176.300 -0.174 0.000 0.965 71 D CA 0.404 54.448 54.000 0.073 0.000 0.852 71 D CB -0.159 40.755 40.800 0.190 0.000 0.947 71 D HN 0.137 nan 8.370 nan 0.000 0.494 72 F N 0.409 120.098 119.950 -0.434 0.000 2.075 72 F HA -0.163 4.362 4.527 -0.004 0.000 0.297 72 F C 1.923 177.326 175.800 -0.662 0.000 1.113 72 F CA 1.418 58.785 58.000 -1.054 0.000 1.218 72 F CB -0.803 37.561 39.000 -1.061 0.000 0.984 72 F HN -0.075 nan 8.300 nan 0.000 0.472 73 W N 0.519 121.473 121.300 -0.578 0.000 2.363 73 W HA -0.082 4.577 4.660 -0.002 0.000 0.296 73 W C 2.660 178.982 176.519 -0.330 0.000 1.212 73 W CA 1.532 58.571 57.345 -0.511 0.000 1.260 73 W CB -0.931 28.415 29.460 -0.190 0.000 1.131 73 W HN 0.153 nan 8.180 nan 0.000 0.530 74 A N 0.028 122.860 122.820 0.020 0.000 1.902 74 A HA -0.189 4.129 4.320 -0.003 0.000 0.217 74 A C 1.896 179.519 177.584 0.066 0.000 1.181 74 A CA 1.683 53.794 52.037 0.122 0.000 0.623 74 A CB -0.947 18.134 19.000 0.136 0.000 0.818 74 A HN 0.277 nan 8.150 nan 0.000 0.443 75 L N -1.712 119.428 121.223 -0.139 0.000 1.988 75 L HA -0.112 4.226 4.340 -0.003 0.000 0.207 75 L C 2.302 179.025 176.870 -0.244 0.000 1.071 75 L CA 2.440 57.186 54.840 -0.158 0.000 0.744 75 L CB -1.141 40.786 42.059 -0.219 0.000 0.893 75 L HN 0.490 nan 8.230 nan 0.000 0.433 76 Y N 0.711 120.654 120.300 -0.595 0.000 2.151 76 Y HA -0.299 4.249 4.550 -0.003 0.000 0.284 76 Y C 2.260 177.990 175.900 -0.283 0.000 1.166 76 Y CA 2.256 60.044 58.100 -0.520 0.000 1.163 76 Y CB -0.324 37.592 38.460 -0.907 0.000 0.974 76 Y HN 0.400 nan 8.280 nan 0.000 0.511 77 N N -1.135 117.403 118.700 -0.270 0.000 2.494 77 N HA -0.104 4.634 4.740 -0.003 0.000 0.182 77 N C 0.556 175.654 175.510 -0.687 0.000 1.076 77 N CA 0.980 53.782 53.050 -0.414 0.000 0.908 77 N CB -0.235 38.025 38.487 -0.379 0.000 0.967 77 N HN 0.515 nan 8.380 nan 0.000 0.449 78 H N -0.360 118.633 119.070 -0.130 0.000 2.528 78 H HA 0.294 4.848 4.556 -0.003 0.000 0.282 78 H C 0.473 175.734 175.328 -0.111 0.000 1.097 78 H CA -0.188 55.800 56.048 -0.100 0.000 1.121 78 H CB 0.806 30.526 29.762 -0.070 0.000 1.590 78 H HN 0.237 nan 8.280 nan 0.000 0.553 79 I N -1.888 118.603 120.570 -0.133 0.000 2.934 79 I HA 0.453 4.621 4.170 -0.003 0.000 0.306 79 I C -0.152 175.908 176.117 -0.095 0.000 1.110 79 I CA -1.617 59.629 61.300 -0.090 0.000 1.019 79 I CB 2.169 40.106 38.000 -0.105 0.000 1.227 79 I HN -0.332 nan 8.210 nan 0.000 0.434 80 Q N 2.812 122.627 119.800 0.025 0.000 2.330 80 Q HA 0.344 4.682 4.340 -0.003 0.000 0.279 80 Q C -0.949 175.137 176.000 0.145 0.000 1.024 80 Q CA 0.302 56.145 55.803 0.068 0.000 0.900 80 Q CB 0.672 29.459 28.738 0.081 0.000 1.221 80 Q HN 0.634 nan 8.270 nan 0.000 0.396 81 L N 2.751 124.022 121.223 0.081 0.000 2.461 81 L HA 0.013 4.351 4.340 -0.003 0.000 0.272 81 L C 1.407 178.416 176.870 0.231 0.000 1.197 81 L CA 0.036 54.957 54.840 0.136 0.000 0.836 81 L CB 0.603 42.719 42.059 0.096 0.000 1.105 81 L HN 0.855 nan 8.230 nan 0.000 0.477 82 S N 0.215 116.093 115.700 0.296 0.000 2.374 82 S HA -0.213 4.255 4.470 -0.003 0.000 0.227 82 S C 1.868 176.528 174.600 0.101 0.000 1.037 82 S CA 1.620 59.938 58.200 0.197 0.000 1.024 82 S CB -0.357 62.905 63.200 0.103 0.000 0.861 82 S HN 0.892 nan 8.310 nan 0.000 0.456 83 S N 1.765 117.529 115.700 0.107 0.000 2.537 83 S HA 0.023 4.491 4.470 -0.003 0.000 0.240 83 S C 1.107 175.739 174.600 0.054 0.000 0.981 83 S CA 0.710 58.952 58.200 0.069 0.000 0.948 83 S CB -0.289 62.951 63.200 0.066 0.000 0.759 83 S HN 0.364 nan 8.310 nan 0.000 0.531 84 N N 0.564 119.300 118.700 0.061 0.000 2.205 84 N HA 0.372 5.110 4.740 -0.003 0.000 0.201 84 N C -0.172 175.360 175.510 0.036 0.000 1.128 84 N CA -0.028 53.048 53.050 0.043 0.000 0.867 84 N CB 0.083 38.595 38.487 0.041 0.000 0.996 84 N HN 0.436 nan 8.380 nan 0.000 0.503 85 L N 1.480 122.725 121.223 0.035 0.000 2.417 85 L HA 0.278 4.615 4.340 -0.003 0.000 0.268 85 L C 0.931 177.815 176.870 0.023 0.000 1.158 85 L CA -0.655 54.201 54.840 0.027 0.000 0.819 85 L CB 0.456 42.508 42.059 -0.011 0.000 1.112 85 L HN 0.093 nan 8.230 nan 0.000 0.458 86 M N 1.727 121.346 119.600 0.033 0.000 2.243 86 M HA 0.385 4.863 4.480 -0.003 0.000 0.341 86 M C -2.408 173.899 176.300 0.012 0.000 1.130 86 M CA -1.246 54.066 55.300 0.021 0.000 1.162 86 M CB -0.230 32.383 32.600 0.022 0.000 1.497 86 M HN 0.151 nan 8.290 nan 0.000 0.456 87 P HA 0.174 nan 4.420 nan 0.000 0.266 87 P C 0.672 177.984 177.300 0.020 0.000 1.195 87 P CA 1.202 64.311 63.100 0.016 0.000 0.768 87 P CB 0.718 32.431 31.700 0.021 0.000 0.838 88 G N 0.717 109.538 108.800 0.035 0.000 2.179 88 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.220 88 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.220 88 G C 0.120 175.091 174.900 0.119 0.000 0.990 88 G CA -0.306 44.843 45.100 0.081 0.000 0.646 88 G HN 0.646 nan 8.290 nan 0.000 0.517 89 C N 1.626 120.926 119.300 0.000 0.000 2.399 89 C HA 0.850 5.308 4.460 -0.003 0.000 0.348 89 C C -0.294 174.606 174.990 -0.149 0.000 1.183 89 C CA -0.661 58.275 59.018 -0.137 0.000 2.023 89 C CB 1.409 28.995 27.740 -0.257 0.000 2.361 89 C HN 0.507 nan 8.230 nan 0.000 0.521 90 D N -0.590 119.658 120.400 -0.253 0.000 2.559 90 D HA 0.440 5.078 4.640 -0.003 0.000 0.250 90 D C -1.410 174.767 176.300 -0.205 0.000 1.135 90 D CA -0.207 53.675 54.000 -0.197 0.000 0.955 90 D CB 1.229 41.958 40.800 -0.119 0.000 1.442 90 D HN 0.571 nan 8.370 nan 0.000 0.471 91 Y N -0.252 120.019 120.300 -0.048 0.000 2.462 91 Y HA 0.467 5.015 4.550 -0.003 0.000 0.346 91 Y C -0.321 175.662 175.900 0.139 0.000 0.976 91 Y CA -0.590 57.584 58.100 0.124 0.000 1.044 91 Y CB 2.320 40.795 38.460 0.025 0.000 1.230 91 Y HN 0.166 nan 8.280 nan 0.000 0.455 92 S N 3.548 119.601 115.700 0.588 0.000 2.547 92 S HA 0.497 4.965 4.470 -0.003 0.000 0.281 92 S C -1.827 173.247 174.600 0.790 0.000 1.118 92 S CA -0.654 57.899 58.200 0.588 0.000 0.947 92 S CB 2.041 65.453 63.200 0.352 0.000 1.053 92 S HN 0.500 nan 8.310 nan 0.000 0.482 93 L N 3.395 125.056 121.223 0.729 0.000 2.342 93 L HA 0.746 5.084 4.340 -0.003 0.000 0.276 93 L C -1.971 175.209 176.870 0.517 0.000 0.997 93 L CA -0.131 55.075 54.840 0.610 0.000 0.838 93 L CB 0.276 42.541 42.059 0.343 0.000 1.224 93 L HN 0.579 nan 8.230 nan 0.000 0.416 94 F N 2.829 123.083 119.950 0.506 0.000 2.577 94 F HA 0.535 5.061 4.527 -0.003 0.000 0.318 94 F C 0.309 176.262 175.800 0.256 0.000 1.065 94 F CA -0.845 57.375 58.000 0.367 0.000 0.929 94 F CB 1.828 40.916 39.000 0.147 0.000 1.237 94 F HN 0.291 nan 8.300 nan 0.000 0.468 95 K N 1.091 121.490 120.400 -0.001 0.000 2.485 95 K HA -0.014 4.304 4.320 -0.003 0.000 0.277 95 K C -0.556 175.989 176.600 -0.091 0.000 0.990 95 K CA 0.012 56.032 56.287 -0.446 0.000 0.994 95 K CB 0.187 32.382 32.500 -0.509 0.000 0.906 95 K HN 0.510 nan 8.250 nan 0.000 0.488 96 D N 0.833 121.119 120.400 -0.191 0.000 2.525 96 D HA 0.014 4.652 4.640 -0.003 0.000 0.235 96 D C 1.102 177.413 176.300 0.017 0.000 1.137 96 D CA 1.974 55.954 54.000 -0.034 0.000 0.868 96 D CB 0.392 41.131 40.800 -0.101 0.000 1.180 96 D HN 0.641 nan 8.370 nan 0.000 0.465 97 G N 2.604 111.465 108.800 0.102 0.000 2.217 97 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.246 97 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.246 97 G C 0.178 175.141 174.900 0.104 0.000 0.990 97 G CA 0.284 45.437 45.100 0.089 0.000 0.627 97 G HN 0.517 nan 8.290 nan 0.000 0.522 98 I N 2.024 122.678 120.570 0.140 0.000 2.339 98 I HA 0.449 4.617 4.170 -0.003 0.000 0.290 98 I C 0.215 176.345 176.117 0.022 0.000 0.994 98 I CA -1.072 60.311 61.300 0.138 0.000 1.191 98 I CB 1.598 39.768 38.000 0.283 0.000 1.343 98 I HN 0.159 nan 8.210 nan 0.000 0.458 99 E N 7.707 127.786 120.200 -0.201 0.000 2.301 99 E HA 0.237 4.585 4.350 -0.003 0.000 0.275 99 E C -1.951 174.062 176.600 -0.979 0.000 1.030 99 E CA -1.679 54.327 56.400 -0.656 0.000 0.852 99 E CB 0.740 30.162 29.700 -0.463 0.000 1.060 99 E HN 0.345 nan 8.360 nan 0.000 0.401 100 P HA -0.037 nan 4.420 nan 0.000 0.238 100 P C -0.860 175.860 177.300 -0.967 0.000 1.714 100 P CA 0.550 62.472 63.100 -1.963 0.000 0.908 100 P CB -0.527 30.198 31.700 -1.626 0.000 1.893 101 M N -3.422 115.889 119.600 -0.483 0.000 2.531 101 M HA 0.417 4.895 4.480 -0.003 0.000 0.286 101 M C 0.235 176.544 176.300 0.016 0.000 1.232 101 M CA -1.041 54.155 55.300 -0.172 0.000 0.877 101 M CB 1.244 33.807 32.600 -0.061 0.000 1.726 101 M HN -0.284 nan 8.290 nan 0.000 0.463 102 W N 0.818 122.054 121.300 -0.107 0.000 2.331 102 W HA -0.108 4.550 4.660 -0.004 0.000 0.291 102 W C 1.247 177.703 176.519 -0.104 0.000 1.214 102 W CA 1.619 58.820 57.345 -0.240 0.000 1.228 102 W CB -1.120 28.153 29.460 -0.312 0.000 1.135 102 W HN 0.826 nan 8.180 nan 0.000 0.537 103 E N -0.132 120.148 120.200 0.135 0.000 2.338 103 E HA -0.110 4.238 4.350 -0.003 0.000 0.197 103 E C 0.779 177.417 176.600 0.064 0.000 1.007 103 E CA 0.528 56.981 56.400 0.088 0.000 0.849 103 E CB -0.290 29.447 29.700 0.062 0.000 0.774 103 E HN 0.062 nan 8.360 nan 0.000 0.506 104 D N 0.071 120.504 120.400 0.056 0.000 2.424 104 D HA -0.035 4.603 4.640 -0.003 0.000 0.244 104 D C 1.214 177.566 176.300 0.085 0.000 1.134 104 D CA 0.638 54.668 54.000 0.051 0.000 0.881 104 D CB 0.910 41.728 40.800 0.031 0.000 1.191 104 D HN 0.261 nan 8.370 nan 0.000 0.445 105 E N 4.059 124.302 120.200 0.072 0.000 2.209 105 E HA -0.214 4.134 4.350 -0.003 0.000 0.196 105 E C 1.565 178.224 176.600 0.097 0.000 0.993 105 E CA 1.170 57.614 56.400 0.074 0.000 0.819 105 E CB -0.329 29.405 29.700 0.058 0.000 0.745 105 E HN 0.351 nan 8.360 nan 0.000 0.477 106 K N -0.037 120.436 120.400 0.121 0.000 2.365 106 K HA 0.059 4.377 4.320 -0.003 0.000 0.197 106 K C 1.119 177.854 176.600 0.226 0.000 1.042 106 K CA 0.645 57.028 56.287 0.159 0.000 0.987 106 K CB 0.340 32.940 32.500 0.166 0.000 0.779 106 K HN 0.365 nan 8.250 nan 0.000 0.484 107 N N 0.414 119.257 118.700 0.238 0.000 2.397 107 N HA -0.030 4.708 4.740 -0.003 0.000 0.190 107 N C 1.377 177.035 175.510 0.246 0.000 1.099 107 N CA 0.288 53.526 53.050 0.314 0.000 0.876 107 N CB 0.240 38.952 38.487 0.375 0.000 1.143 107 N HN 0.269 nan 8.380 nan 0.000 0.468 108 K N 1.318 121.812 120.400 0.157 0.000 2.127 108 K HA -0.093 4.225 4.320 -0.003 0.000 0.208 108 K C 1.206 177.845 176.600 0.066 0.000 1.047 108 K CA 1.278 57.626 56.287 0.100 0.000 0.927 108 K CB -0.179 32.362 32.500 0.068 0.000 0.716 108 K HN 0.029 nan 8.250 nan 0.000 0.450 109 R N 1.044 121.589 120.500 0.076 0.000 2.388 109 R HA 0.166 4.503 4.340 -0.003 0.000 0.247 109 R C 0.803 177.130 176.300 0.044 0.000 0.931 109 R CA -0.058 56.064 56.100 0.037 0.000 1.082 109 R CB 0.979 31.301 30.300 0.037 0.000 1.135 109 R HN 0.331 nan 8.270 nan 0.000 0.525 110 G N -0.712 108.146 108.800 0.097 0.000 2.736 110 G HA2 0.653 4.611 3.960 -0.003 0.000 0.229 110 G HA3 0.653 4.611 3.960 -0.003 0.000 0.229 110 G C -0.246 174.445 174.900 -0.348 0.000 1.380 110 G CA -0.097 45.036 45.100 0.056 0.000 1.040 110 G HN 0.245 nan 8.290 nan 0.000 0.568 111 G N -1.442 106.984 108.800 -0.623 0.000 2.561 111 G HA2 0.616 4.574 3.960 -0.003 0.000 0.310 111 G HA3 0.616 4.574 3.960 -0.003 0.000 0.310 111 G C -1.487 172.668 174.900 -1.241 0.000 1.292 111 G CA -0.577 43.651 45.100 -1.452 0.000 0.811 111 G HN 0.885 nan 8.290 nan 0.000 0.482 112 R N -1.126 118.517 120.500 -1.428 0.000 2.626 112 R HA 0.379 4.717 4.340 -0.003 0.000 0.274 112 R C -2.053 173.889 176.300 -0.596 0.000 1.031 112 R CA -0.990 54.724 56.100 -0.643 0.000 0.898 112 R CB 1.365 31.471 30.300 -0.324 0.000 1.222 112 R HN 0.525 nan 8.270 nan 0.000 0.455 113 W N 3.751 125.073 121.300 0.037 0.000 2.342 113 W HA 0.383 5.042 4.660 -0.002 0.000 0.310 113 W C 0.057 176.708 176.519 0.220 0.000 1.128 113 W CA -0.569 56.901 57.345 0.208 0.000 1.322 113 W CB 1.074 30.718 29.460 0.307 0.000 1.251 113 W HN 0.219 nan 8.180 nan 0.000 0.439 114 L N 5.625 127.064 121.223 0.359 0.000 2.289 114 L HA 0.499 4.837 4.340 -0.003 0.000 0.285 114 L C -0.381 176.677 176.870 0.314 0.000 1.049 114 L CA -0.771 54.252 54.840 0.304 0.000 0.804 114 L CB 0.952 43.115 42.059 0.172 0.000 1.195 114 L HN 0.312 nan 8.230 nan 0.000 0.428 115 I N 3.503 124.258 120.570 0.308 0.000 2.354 115 I HA 0.213 4.381 4.170 -0.003 0.000 0.286 115 I C -0.052 176.203 176.117 0.230 0.000 1.007 115 I CA -0.216 61.224 61.300 0.234 0.000 1.167 115 I CB 1.705 39.823 38.000 0.197 0.000 1.320 115 I HN 0.487 nan 8.210 nan 0.000 0.458 116 T N 7.013 121.679 114.554 0.185 0.000 2.882 116 T HA 0.584 4.932 4.350 -0.003 0.000 0.287 116 T C -0.051 174.750 174.700 0.168 0.000 0.992 116 T CA -0.453 61.745 62.100 0.163 0.000 1.076 116 T CB 1.015 69.957 68.868 0.123 0.000 0.961 116 T HN 0.266 nan 8.240 nan 0.000 0.490 117 L N 3.499 124.814 121.223 0.154 0.000 2.334 117 L HA 0.526 4.864 4.340 -0.003 0.000 0.276 117 L C 0.816 177.741 176.870 0.090 0.000 1.014 117 L CA -1.241 53.681 54.840 0.135 0.000 0.815 117 L CB 1.216 43.351 42.059 0.127 0.000 1.268 117 L HN 0.692 nan 8.230 nan 0.000 0.428 118 N N 1.489 120.233 118.700 0.073 0.000 2.354 118 N HA 0.025 4.763 4.740 -0.003 0.000 0.246 118 N C 0.763 176.299 175.510 0.042 0.000 1.285 118 N CA 0.375 53.457 53.050 0.054 0.000 0.925 118 N CB 1.158 39.673 38.487 0.046 0.000 1.174 118 N HN 0.631 nan 8.380 nan 0.000 0.478 119 K N 0.054 120.475 120.400 0.035 0.000 2.152 119 K HA -0.202 4.116 4.320 -0.003 0.000 0.206 119 K C 2.427 179.039 176.600 0.021 0.000 1.048 119 K CA 2.622 58.926 56.287 0.029 0.000 0.933 119 K CB -1.798 30.717 32.500 0.026 0.000 0.721 119 K HN 0.876 nan 8.250 nan 0.000 0.447 120 Q N 0.531 120.342 119.800 0.018 0.000 2.230 120 Q HA -0.083 4.255 4.340 -0.003 0.000 0.202 120 Q C 2.096 178.094 176.000 -0.003 0.000 0.963 120 Q CA 1.387 57.196 55.803 0.009 0.000 0.866 120 Q CB -0.469 28.275 28.738 0.010 0.000 0.931 120 Q HN 0.901 nan 8.270 nan 0.000 0.452 121 Q N -0.625 119.173 119.800 -0.004 0.000 2.515 121 Q HA -0.028 4.310 4.340 -0.003 0.000 0.212 121 Q C 2.077 178.051 176.000 -0.044 0.000 0.970 121 Q CA 0.689 56.468 55.803 -0.039 0.000 0.941 121 Q CB -0.056 28.661 28.738 -0.036 0.000 0.998 121 Q HN 0.683 nan 8.270 nan 0.000 0.518 122 R N 0.956 121.450 120.500 -0.009 0.000 2.073 122 R HA -0.192 4.146 4.340 -0.003 0.000 0.234 122 R C 2.474 178.773 176.300 -0.002 0.000 1.134 122 R CA 1.920 58.022 56.100 0.004 0.000 0.952 122 R CB -0.043 30.268 30.300 0.018 0.000 0.850 122 R HN 0.167 nan 8.270 nan 0.000 0.433 123 R N 0.185 120.682 120.500 -0.005 0.000 2.161 123 R HA 0.013 4.350 4.340 -0.003 0.000 0.213 123 R C 2.185 178.474 176.300 -0.019 0.000 1.055 123 R CA 1.499 57.598 56.100 -0.002 0.000 0.996 123 R CB -0.947 29.355 30.300 0.003 0.000 0.901 123 R HN 0.650 nan 8.270 nan 0.000 0.456 124 S N 0.325 115.999 115.700 -0.044 0.000 2.371 124 S HA -0.048 4.420 4.470 -0.003 0.000 0.219 124 S C 0.994 175.510 174.600 -0.141 0.000 1.040 124 S CA 1.038 59.197 58.200 -0.068 0.000 0.958 124 S CB 0.201 63.365 63.200 -0.060 0.000 0.860 124 S HN 0.546 nan 8.310 nan 0.000 0.487 125 D N 0.518 120.765 120.400 -0.254 0.000 2.454 125 D HA 0.252 4.890 4.640 -0.003 0.000 0.214 125 D C 1.708 177.691 176.300 -0.529 0.000 1.088 125 D CA -0.041 53.612 54.000 -0.578 0.000 0.855 125 D CB -0.117 40.029 40.800 -1.090 0.000 1.025 125 D HN 0.231 nan 8.370 nan 0.000 0.502 126 L N 1.928 123.032 121.223 -0.197 0.000 1.990 126 L HA -0.178 4.160 4.340 -0.003 0.000 0.213 126 L C 1.346 178.332 176.870 0.193 0.000 1.072 126 L CA 2.004 56.858 54.840 0.023 0.000 0.755 126 L CB -0.387 41.713 42.059 0.068 0.000 0.889 126 L HN -0.175 nan 8.230 nan 0.000 0.432 127 D N -1.140 119.364 120.400 0.174 0.000 2.183 127 D HA -0.171 4.467 4.640 -0.003 0.000 0.203 127 D C 2.259 178.749 176.300 0.317 0.000 0.969 127 D CA 1.009 55.188 54.000 0.298 0.000 0.842 127 D CB -0.141 40.801 40.800 0.236 0.000 0.957 127 D HN 0.396 nan 8.370 nan 0.000 0.484 128 R N -0.056 120.562 120.500 0.197 0.000 2.073 128 R HA -0.032 4.306 4.340 -0.003 0.000 0.229 128 R C 2.331 178.859 176.300 0.381 0.000 1.120 128 R CA 0.742 56.974 56.100 0.220 0.000 0.967 128 R CB -0.313 30.066 30.300 0.131 0.000 0.862 128 R HN 0.156 nan 8.270 nan 0.000 0.436 129 F N -0.685 119.382 119.950 0.195 0.000 2.186 129 F HA -0.259 4.266 4.527 -0.004 0.000 0.299 129 F C 2.363 178.357 175.800 0.322 0.000 1.090 129 F CA 0.314 58.442 58.000 0.213 0.000 1.307 129 F CB -0.286 38.844 39.000 0.218 0.000 1.019 129 F HN 0.320 nan 8.300 nan 0.000 0.489 130 W N 1.112 122.637 121.300 0.375 0.000 2.381 130 W HA -0.218 4.440 4.660 -0.003 0.000 0.301 130 W C 2.161 178.816 176.519 0.227 0.000 1.205 130 W CA 0.773 58.300 57.345 0.303 0.000 1.285 130 W CB -0.299 29.343 29.460 0.304 0.000 1.133 130 W HN 0.038 nan 8.180 nan 0.000 0.521 131 L N 1.785 123.089 121.223 0.134 0.000 2.046 131 L HA -0.161 4.177 4.340 -0.003 0.000 0.208 131 L C 2.200 178.963 176.870 -0.178 0.000 1.077 131 L CA 2.225 56.989 54.840 -0.127 0.000 0.747 131 L CB -1.084 40.962 42.059 -0.021 0.000 0.896 131 L HN -0.048 nan 8.230 nan 0.000 0.432 132 E N -1.194 119.000 120.200 -0.009 0.000 2.110 132 E HA -0.194 4.154 4.350 -0.003 0.000 0.193 132 E C 1.891 178.445 176.600 -0.076 0.000 0.988 132 E CA 1.744 58.131 56.400 -0.021 0.000 0.804 132 E CB -0.063 29.684 29.700 0.079 0.000 0.745 132 E HN 0.575 nan 8.360 nan 0.000 0.458 133 T N 1.001 115.528 114.554 -0.045 0.000 2.737 133 T HA -0.114 4.234 4.350 -0.003 0.000 0.265 133 T C 1.903 176.359 174.700 -0.407 0.000 1.038 133 T CA 0.747 62.796 62.100 -0.085 0.000 1.144 133 T CB -0.191 68.695 68.868 0.030 0.000 0.866 133 T HN 0.082 nan 8.240 nan 0.000 0.434 134 L N 0.587 121.406 121.223 -0.673 0.000 1.989 134 L HA -0.096 4.242 4.340 -0.003 0.000 0.211 134 L C 2.568 178.964 176.870 -0.790 0.000 1.071 134 L CA 1.332 55.686 54.840 -0.810 0.000 0.749 134 L CB -0.707 40.863 42.059 -0.814 0.000 0.890 134 L HN 0.243 nan 8.230 nan 0.000 0.431 135 L N -1.369 119.463 121.223 -0.651 0.000 2.079 135 L HA -0.309 4.029 4.340 -0.003 0.000 0.210 135 L C 2.805 179.409 176.870 -0.442 0.000 1.081 135 L CA 1.176 55.685 54.840 -0.552 0.000 0.752 135 L CB -0.743 41.114 42.059 -0.337 0.000 0.896 135 L HN 0.461 nan 8.230 nan 0.000 0.433 136 C N -0.012 119.067 119.300 -0.368 0.000 2.432 136 C HA -0.148 4.310 4.460 -0.003 0.000 0.277 136 C C 2.764 177.524 174.990 -0.384 0.000 1.249 136 C CA 0.710 59.513 59.018 -0.359 0.000 1.725 136 C CB -0.668 26.952 27.740 -0.201 0.000 2.028 136 C HN 0.367 nan 8.230 nan 0.000 0.477 137 L N 1.021 122.002 121.223 -0.403 0.000 1.993 137 L HA -0.084 4.254 4.340 -0.003 0.000 0.206 137 L C 2.433 178.932 176.870 -0.618 0.000 1.074 137 L CA 2.036 56.602 54.840 -0.457 0.000 0.746 137 L CB -0.890 40.701 42.059 -0.779 0.000 0.896 137 L HN 0.439 nan 8.230 nan 0.000 0.435 138 I N -1.843 118.150 120.570 -0.961 0.000 2.454 138 I HA -0.077 4.090 4.170 -0.003 0.000 0.254 138 I C 2.065 178.008 176.117 -0.289 0.000 1.156 138 I CA 1.604 62.466 61.300 -0.730 0.000 1.433 138 I CB -0.836 36.642 38.000 -0.870 0.000 1.082 138 I HN 0.161 nan 8.210 nan 0.000 0.432 139 G N 0.362 108.966 108.800 -0.327 0.000 2.920 139 G HA2 -0.018 3.940 3.960 -0.003 0.000 0.208 139 G HA3 -0.018 3.940 3.960 -0.003 0.000 0.208 139 G C 0.488 175.306 174.900 -0.136 0.000 1.159 139 G CA 0.055 45.032 45.100 -0.205 0.000 0.784 139 G HN 0.541 nan 8.290 nan 0.000 0.535 140 E N 0.031 120.170 120.200 -0.101 0.000 2.297 140 E HA -0.179 4.169 4.350 -0.003 0.000 0.228 140 E C 1.265 177.780 176.600 -0.142 0.000 1.213 140 E CA 0.793 57.182 56.400 -0.019 0.000 0.712 140 E CB -2.116 27.619 29.700 0.058 0.000 1.202 140 E HN 0.426 nan 8.360 nan 0.000 0.376 141 S N -1.268 114.196 115.700 -0.393 0.000 2.500 141 S HA -0.064 4.404 4.470 -0.003 0.000 0.239 141 S C 1.129 175.377 174.600 -0.587 0.000 0.989 141 S CA 0.636 58.503 58.200 -0.555 0.000 0.951 141 S CB -0.203 62.536 63.200 -0.768 0.000 0.759 141 S HN 0.359 nan 8.310 nan 0.000 0.523 142 F N 1.613 121.615 119.950 0.087 0.000 2.732 142 F HA 0.138 4.664 4.527 -0.003 0.000 0.303 142 F C 1.054 176.984 175.800 0.217 0.000 1.110 142 F CA -0.498 57.612 58.000 0.184 0.000 1.355 142 F CB -0.391 38.727 39.000 0.196 0.000 1.081 142 F HN -0.050 nan 8.300 nan 0.000 0.565 143 D N 0.571 121.084 120.400 0.189 0.000 3.740 143 D HA -0.316 4.322 4.640 -0.003 0.000 0.147 143 D C 0.990 177.305 176.300 0.025 0.000 0.885 143 D CA 1.914 55.973 54.000 0.098 0.000 1.051 143 D CB -0.835 40.027 40.800 0.105 0.000 0.480 143 D HN 0.185 nan 8.370 nan 0.000 0.469 144 D N -0.388 119.924 120.400 -0.146 0.000 2.384 144 D HA -0.130 4.508 4.640 -0.003 0.000 0.222 144 D C 1.343 177.322 176.300 -0.535 0.000 0.976 144 D CA 0.945 54.707 54.000 -0.397 0.000 0.915 144 D CB -0.247 40.163 40.800 -0.651 0.000 0.896 144 D HN 0.521 nan 8.370 nan 0.000 0.523 145 Y N 0.042 120.381 120.300 0.064 0.000 2.584 145 Y HA 0.153 4.701 4.550 -0.004 0.000 0.254 145 Y C 2.045 178.032 175.900 0.145 0.000 1.177 145 Y CA -0.339 57.811 58.100 0.083 0.000 1.216 145 Y CB 0.541 39.056 38.460 0.091 0.000 1.172 145 Y HN -0.172 nan 8.280 nan 0.000 0.529 146 S N -0.056 115.796 115.700 0.253 0.000 2.399 146 S HA -0.180 4.288 4.470 -0.003 0.000 0.231 146 S C 1.133 175.846 174.600 0.189 0.000 1.022 146 S CA 1.518 59.876 58.200 0.264 0.000 0.983 146 S CB -0.132 63.183 63.200 0.193 0.000 0.803 146 S HN 0.459 nan 8.310 nan 0.000 0.480 147 D N 1.153 121.630 120.400 0.128 0.000 2.378 147 D HA 0.025 4.663 4.640 -0.003 0.000 0.227 147 D C 1.043 177.410 176.300 0.111 0.000 1.012 147 D CA 0.472 54.528 54.000 0.093 0.000 0.905 147 D CB -0.169 40.663 40.800 0.053 0.000 0.895 147 D HN 0.386 nan 8.370 nan 0.000 0.532 148 D N -0.332 120.157 120.400 0.147 0.000 2.366 148 D HA 0.013 4.651 4.640 -0.003 0.000 0.205 148 D C 0.219 176.598 176.300 0.132 0.000 1.022 148 D CA 0.184 54.266 54.000 0.136 0.000 0.868 148 D CB 1.492 42.378 40.800 0.144 0.000 0.953 148 D HN -0.004 nan 8.370 nan 0.000 0.514 149 V N 1.217 121.215 119.914 0.140 0.000 2.498 149 V HA 0.006 4.124 4.120 -0.003 0.000 0.279 149 V C 1.216 177.397 176.094 0.146 0.000 1.048 149 V CA -0.374 62.010 62.300 0.140 0.000 0.967 149 V CB 1.727 33.657 31.823 0.178 0.000 0.988 149 V HN 0.226 nan 8.190 nan 0.000 0.473 150 C N 3.020 122.400 119.300 0.133 0.000 2.525 150 C HA 0.649 5.107 4.460 -0.003 0.000 0.291 150 C C 1.295 176.125 174.990 -0.266 0.000 1.351 150 C CA 0.585 59.656 59.018 0.088 0.000 1.771 150 C CB -0.422 27.527 27.740 0.348 0.000 2.177 150 C HN 1.149 nan 8.230 nan 0.000 0.510 151 G N -0.546 107.964 108.800 -0.483 0.000 2.351 151 G HA2 0.547 4.505 3.960 -0.003 0.000 0.279 151 G HA3 0.547 4.505 3.960 -0.003 0.000 0.279 151 G C -2.038 172.495 174.900 -0.611 0.000 1.297 151 G CA 0.297 44.969 45.100 -0.712 0.000 0.886 151 G HN 0.780 nan 8.290 nan 0.000 0.493 152 A N -1.630 120.952 122.820 -0.396 0.000 2.594 152 A HA 0.936 5.254 4.320 -0.003 0.000 0.291 152 A C -1.304 176.475 177.584 0.325 0.000 1.105 152 A CA -0.359 51.708 52.037 0.050 0.000 0.694 152 A CB 1.907 21.034 19.000 0.212 0.000 1.291 152 A HN 1.856 nan 8.150 nan 0.000 0.410 153 V N 0.208 120.320 119.914 0.330 0.000 2.760 153 V HA 0.680 4.798 4.120 -0.003 0.000 0.309 153 V C -0.813 175.329 176.094 0.080 0.000 1.077 153 V CA -0.674 61.738 62.300 0.186 0.000 0.910 153 V CB 1.550 33.411 31.823 0.064 0.000 1.008 153 V HN 1.135 nan 8.190 nan 0.000 0.424 154 V N 4.379 124.119 119.914 -0.290 0.000 2.444 154 V HA 0.578 4.696 4.120 -0.003 0.000 0.294 154 V C -0.496 175.501 176.094 -0.162 0.000 1.022 154 V CA -0.339 61.775 62.300 -0.311 0.000 0.850 154 V CB 1.706 33.048 31.823 -0.802 0.000 0.992 154 V HN 1.012 nan 8.190 nan 0.000 0.426 155 N N 4.807 123.489 118.700 -0.030 0.000 2.425 155 N HA 0.524 5.262 4.740 -0.003 0.000 0.268 155 N C -0.956 174.551 175.510 -0.005 0.000 0.991 155 N CA -0.534 52.509 53.050 -0.011 0.000 0.931 155 N CB 2.054 40.569 38.487 0.046 0.000 1.130 155 N HN 0.513 nan 8.380 nan 0.000 0.493 156 V N 3.693 123.591 119.914 -0.027 0.000 2.368 156 V HA 0.391 4.509 4.120 -0.003 0.000 0.266 156 V C 0.085 176.188 176.094 0.015 0.000 1.045 156 V CA -0.322 61.974 62.300 -0.007 0.000 0.899 156 V CB -0.019 31.788 31.823 -0.026 0.000 1.006 156 V HN 0.617 nan 8.190 nan 0.000 0.470 157 R N 3.139 123.657 120.500 0.031 0.000 2.686 157 R HA 0.631 4.969 4.340 -0.003 0.000 0.283 157 R C 0.820 177.141 176.300 0.036 0.000 0.978 157 R CA -0.309 55.813 56.100 0.037 0.000 0.897 157 R CB 1.941 32.268 30.300 0.046 0.000 1.192 157 R HN 0.604 nan 8.270 nan 0.000 0.457 158 A N 2.118 124.957 122.820 0.033 0.000 1.902 158 A HA -0.123 4.195 4.320 -0.003 0.000 0.217 158 A C 1.597 179.200 177.584 0.032 0.000 1.181 158 A CA 1.232 53.287 52.037 0.030 0.000 0.623 158 A CB -0.136 18.880 19.000 0.027 0.000 0.818 158 A HN 0.409 nan 8.150 nan 0.000 0.443 159 K N -0.320 120.101 120.400 0.035 0.000 2.519 159 K HA 0.054 4.372 4.320 -0.003 0.000 0.196 159 K C 0.444 177.070 176.600 0.043 0.000 1.041 159 K CA 0.846 57.154 56.287 0.036 0.000 0.954 159 K CB -0.754 31.768 32.500 0.037 0.000 0.774 159 K HN 0.798 nan 8.250 nan 0.000 0.480 160 G N 1.758 110.586 108.800 0.047 0.000 2.760 160 G HA2 -0.083 3.875 3.960 -0.003 0.000 0.540 160 G HA3 -0.083 3.875 3.960 -0.003 0.000 0.540 160 G C -1.296 173.645 174.900 0.067 0.000 1.476 160 G CA -0.933 44.202 45.100 0.057 0.000 0.949 160 G HN 0.014 nan 8.290 nan 0.000 0.633 161 D N 1.350 121.794 120.400 0.073 0.000 2.339 161 D HA 0.463 5.101 4.640 -0.003 0.000 0.245 161 D C 0.394 176.766 176.300 0.120 0.000 1.115 161 D CA 0.371 54.420 54.000 0.083 0.000 0.917 161 D CB 1.591 42.437 40.800 0.077 0.000 1.192 161 D HN 0.419 nan 8.370 nan 0.000 0.428 162 K N 0.715 121.193 120.400 0.131 0.000 2.422 162 K HA 0.623 4.941 4.320 -0.003 0.000 0.251 162 K C -0.679 176.052 176.600 0.219 0.000 0.933 162 K CA -0.633 55.763 56.287 0.180 0.000 0.798 162 K CB 2.237 34.838 32.500 0.167 0.000 1.238 162 K HN 0.292 nan 8.250 nan 0.000 0.428 163 I N 1.443 122.198 120.570 0.307 0.000 2.647 163 I HA 0.700 4.868 4.170 -0.003 0.000 0.295 163 I C -0.989 175.403 176.117 0.458 0.000 1.078 163 I CA -0.748 60.793 61.300 0.401 0.000 1.048 163 I CB 2.209 40.528 38.000 0.530 0.000 1.239 163 I HN 0.736 nan 8.210 nan 0.000 0.421 164 A N 5.760 128.881 122.820 0.502 0.000 2.604 164 A HA 0.814 5.132 4.320 -0.003 0.000 0.295 164 A C -1.498 176.371 177.584 0.475 0.000 1.067 164 A CA -0.417 51.934 52.037 0.523 0.000 0.683 164 A CB 1.462 20.791 19.000 0.549 0.000 1.281 164 A HN 0.601 nan 8.150 nan 0.000 0.407 165 I N 1.415 122.222 120.570 0.395 0.000 2.382 165 I HA 0.310 4.478 4.170 -0.003 0.000 0.286 165 I C -1.124 175.276 176.117 0.472 0.000 1.002 165 I CA -0.284 61.162 61.300 0.242 0.000 1.135 165 I CB 1.193 39.100 38.000 -0.154 0.000 1.288 165 I HN 0.653 nan 8.210 nan 0.000 0.448 166 W N 5.525 126.887 121.300 0.104 0.000 2.287 166 W HA 0.399 5.057 4.660 -0.004 0.000 0.313 166 W C 0.700 177.313 176.519 0.156 0.000 1.267 166 W CA -0.682 56.789 57.345 0.210 0.000 1.201 166 W CB 1.129 30.828 29.460 0.400 0.000 1.196 166 W HN 0.354 nan 8.180 nan 0.000 0.536 167 T N -1.509 113.263 114.554 0.364 0.000 2.912 167 T HA 0.363 4.711 4.350 -0.003 0.000 0.288 167 T C 1.084 175.940 174.700 0.261 0.000 1.030 167 T CA -0.243 62.019 62.100 0.269 0.000 1.020 167 T CB 1.633 70.634 68.868 0.222 0.000 1.056 167 T HN 0.418 nan 8.240 nan 0.000 0.480 168 T N -0.450 114.231 114.554 0.211 0.000 2.833 168 T HA 0.061 4.408 4.350 -0.003 0.000 0.269 168 T C 0.376 175.161 174.700 0.141 0.000 1.054 168 T CA 0.812 63.025 62.100 0.188 0.000 1.135 168 T CB -0.190 68.766 68.868 0.146 0.000 0.869 168 T HN 0.669 nan 8.240 nan 0.000 0.466 169 E N 0.584 120.852 120.200 0.112 0.000 2.265 169 E HA 0.274 4.622 4.350 -0.003 0.000 0.262 169 E C 0.313 176.957 176.600 0.072 0.000 0.889 169 E CA -0.466 55.980 56.400 0.077 0.000 0.789 169 E CB 1.531 31.264 29.700 0.055 0.000 1.221 169 E HN 0.448 nan 8.360 nan 0.000 0.414 170 C N 0.925 120.279 119.300 0.090 0.000 2.539 170 C HA 0.196 4.654 4.460 -0.003 0.000 0.271 170 C C 1.507 176.568 174.990 0.118 0.000 1.412 170 C CA -0.209 58.899 59.018 0.150 0.000 1.729 170 C CB -0.705 27.153 27.740 0.197 0.000 1.739 170 C HN 0.686 nan 8.230 nan 0.000 0.570 171 E N 0.820 121.058 120.200 0.063 0.000 2.415 171 E HA 0.099 4.447 4.350 -0.003 0.000 0.197 171 E C 0.111 176.731 176.600 0.032 0.000 1.007 171 E CA -0.048 56.393 56.400 0.069 0.000 0.890 171 E CB 0.032 29.751 29.700 0.033 0.000 0.891 171 E HN 0.546 nan 8.360 nan 0.000 0.496 172 N N 1.548 120.232 118.700 -0.026 0.000 2.819 172 N HA -0.001 4.737 4.740 -0.003 0.000 0.284 172 N C 0.589 175.962 175.510 -0.229 0.000 1.196 172 N CA 0.122 53.126 53.050 -0.077 0.000 1.114 172 N CB 0.339 38.800 38.487 -0.043 0.000 1.437 172 N HN 0.165 nan 8.380 nan 0.000 0.518 173 R N 1.120 121.479 120.500 -0.234 0.000 2.096 173 R HA -0.180 4.158 4.340 -0.003 0.000 0.240 173 R C 0.422 176.434 176.300 -0.481 0.000 1.139 173 R CA 1.688 57.472 56.100 -0.527 0.000 0.952 173 R CB 0.169 30.330 30.300 -0.232 0.000 0.854 173 R HN 0.286 nan 8.270 nan 0.000 0.436 174 D N 0.202 120.436 120.400 -0.276 0.000 2.106 174 D HA -0.195 4.443 4.640 -0.003 0.000 0.191 174 D C 1.773 177.759 176.300 -0.523 0.000 0.997 174 D CA 1.800 55.638 54.000 -0.269 0.000 0.834 174 D CB -0.457 40.284 40.800 -0.099 0.000 0.956 174 D HN 0.447 nan 8.370 nan 0.000 0.448 175 A N 0.595 123.095 122.820 -0.533 0.000 1.858 175 A HA -0.141 4.177 4.320 -0.003 0.000 0.216 175 A C 2.584 179.861 177.584 -0.510 0.000 1.190 175 A CA 1.520 53.093 52.037 -0.773 0.000 0.617 175 A CB -0.867 18.030 19.000 -0.173 0.000 0.827 175 A HN 0.153 nan 8.150 nan 0.000 0.443 176 V N -0.164 119.495 119.914 -0.425 0.000 2.407 176 V HA -0.220 3.898 4.120 -0.003 0.000 0.248 176 V C 2.708 178.739 176.094 -0.105 0.000 1.055 176 V CA 2.442 64.524 62.300 -0.364 0.000 1.049 176 V CB -1.173 30.131 31.823 -0.865 0.000 0.662 176 V HN 0.622 nan 8.190 nan 0.000 0.455 177 T N -1.552 112.805 114.554 -0.327 0.000 2.812 177 T HA -0.177 4.171 4.350 -0.003 0.000 0.264 177 T C 1.892 176.500 174.700 -0.155 0.000 1.042 177 T CA 1.427 63.434 62.100 -0.155 0.000 1.140 177 T CB -0.362 68.368 68.868 -0.230 0.000 0.870 177 T HN 0.584 nan 8.240 nan 0.000 0.445 178 H N 0.748 119.621 119.070 -0.329 0.000 2.389 178 H HA 0.080 4.634 4.556 -0.003 0.000 0.299 178 H C 2.196 177.425 175.328 -0.165 0.000 1.081 178 H CA 1.090 56.986 56.048 -0.254 0.000 1.345 178 H CB -0.218 29.308 29.762 -0.394 0.000 1.393 178 H HN 0.327 nan 8.280 nan 0.000 0.520 179 I N 0.178 120.657 120.570 -0.151 0.000 2.315 179 I HA -0.161 4.006 4.170 -0.003 0.000 0.248 179 I C 2.814 178.662 176.117 -0.449 0.000 1.117 179 I CA 1.104 62.218 61.300 -0.310 0.000 1.404 179 I CB -0.301 37.412 38.000 -0.478 0.000 1.071 179 I HN 0.276 nan 8.210 nan 0.000 0.419 180 G N 0.487 108.822 108.800 -0.776 0.000 2.403 180 G HA2 -0.140 3.818 3.960 -0.003 0.000 0.216 180 G HA3 -0.140 3.818 3.960 -0.003 0.000 0.216 180 G C 1.785 176.229 174.900 -0.760 0.000 1.154 180 G CA 0.090 44.262 45.100 -1.547 0.000 0.784 180 G HN 0.238 nan 8.290 nan 0.000 0.538 181 R N 0.036 120.245 120.500 -0.484 0.000 2.075 181 R HA 0.010 4.348 4.340 -0.003 0.000 0.232 181 R C 2.561 178.728 176.300 -0.222 0.000 1.126 181 R CA 1.024 56.939 56.100 -0.308 0.000 0.963 181 R CB -0.750 29.406 30.300 -0.239 0.000 0.858 181 R HN 0.295 nan 8.270 nan 0.000 0.435 182 V N 0.569 120.377 119.914 -0.177 0.000 2.427 182 V HA -0.245 3.873 4.120 -0.003 0.000 0.248 182 V C 2.061 178.199 176.094 0.073 0.000 1.051 182 V CA 1.518 63.786 62.300 -0.053 0.000 1.048 182 V CB -0.650 31.198 31.823 0.042 0.000 0.666 182 V HN 0.242 nan 8.190 nan 0.000 0.456 183 Y N 1.235 121.532 120.300 -0.005 0.000 2.200 183 Y HA -0.161 4.387 4.550 -0.003 0.000 0.290 183 Y C 2.556 178.370 175.900 -0.142 0.000 1.137 183 Y CA 1.854 59.949 58.100 -0.008 0.000 1.163 183 Y CB -0.377 38.067 38.460 -0.026 0.000 0.988 183 Y HN 0.162 nan 8.280 nan 0.000 0.518 184 K N -0.066 120.169 120.400 -0.274 0.000 2.026 184 K HA -0.214 4.104 4.320 -0.003 0.000 0.208 184 K C 2.118 178.560 176.600 -0.263 0.000 1.048 184 K CA 1.706 57.785 56.287 -0.346 0.000 0.929 184 K CB -0.171 32.166 32.500 -0.272 0.000 0.713 184 K HN 0.194 nan 8.250 nan 0.000 0.439 185 E N 0.713 120.806 120.200 -0.180 0.000 2.077 185 E HA -0.165 4.183 4.350 -0.003 0.000 0.193 185 E C 2.134 178.658 176.600 -0.127 0.000 0.989 185 E CA 0.851 57.171 56.400 -0.133 0.000 0.800 185 E CB -0.006 29.631 29.700 -0.105 0.000 0.746 185 E HN 0.176 nan 8.360 nan 0.000 0.452 186 R N 0.333 120.759 120.500 -0.123 0.000 2.091 186 R HA -0.078 4.260 4.340 -0.003 0.000 0.238 186 R C 2.424 178.644 176.300 -0.132 0.000 1.136 186 R CA 0.766 56.806 56.100 -0.100 0.000 0.959 186 R CB -0.694 29.577 30.300 -0.049 0.000 0.856 186 R HN 0.275 nan 8.270 nan 0.000 0.437 187 L N -0.595 120.465 121.223 -0.271 0.000 2.478 187 L HA 0.062 4.400 4.340 -0.003 0.000 0.223 187 L C 1.094 177.849 176.870 -0.191 0.000 1.140 187 L CA 0.744 55.356 54.840 -0.380 0.000 0.842 187 L CB -0.323 41.194 42.059 -0.904 0.000 0.953 187 L HN 0.411 nan 8.230 nan 0.000 0.452 188 G N 0.993 109.713 108.800 -0.134 0.000 2.176 188 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.252 188 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.252 188 G C 0.159 175.038 174.900 -0.035 0.000 1.024 188 G CA -0.215 44.857 45.100 -0.047 0.000 0.755 188 G HN 0.243 nan 8.290 nan 0.000 0.507 189 L N 0.449 121.608 121.223 -0.107 0.000 2.410 189 L HA 0.270 4.608 4.340 -0.003 0.000 0.273 189 L C -1.351 175.497 176.870 -0.037 0.000 1.152 189 L CA -1.803 52.998 54.840 -0.066 0.000 0.855 189 L CB 0.341 42.318 42.059 -0.136 0.000 1.129 189 L HN -0.072 nan 8.230 nan 0.000 0.463 190 P HA -0.106 nan 4.420 nan 0.000 0.260 190 P C -1.853 175.439 177.300 -0.013 0.000 1.147 190 P CA -0.551 62.550 63.100 0.002 0.000 0.758 190 P CB 0.005 31.715 31.700 0.017 0.000 0.744 191 P HA -0.273 nan 4.420 nan 0.000 0.230 191 P C 0.227 177.516 177.300 -0.019 0.000 1.124 191 P CA 2.057 65.145 63.100 -0.019 0.000 0.985 191 P CB 0.056 31.750 31.700 -0.010 0.000 0.774 192 K N -0.674 119.722 120.400 -0.007 0.000 2.764 192 K HA 0.327 4.645 4.320 -0.003 0.000 0.239 192 K C -0.765 175.841 176.600 0.011 0.000 1.048 192 K CA -0.321 55.965 56.287 -0.000 0.000 1.057 192 K CB 0.404 32.906 32.500 0.004 0.000 1.251 192 K HN 0.155 nan 8.250 nan 0.000 0.524 193 I N 0.461 121.039 120.570 0.013 0.000 2.649 193 I HA 0.267 4.435 4.170 -0.003 0.000 0.275 193 I C 0.417 176.553 176.117 0.033 0.000 1.153 193 I CA -1.277 60.039 61.300 0.027 0.000 1.069 193 I CB 1.230 39.248 38.000 0.029 0.000 1.227 193 I HN -0.010 nan 8.210 nan 0.000 0.505 194 V N 4.266 124.209 119.914 0.048 0.000 2.752 194 V HA 0.143 4.261 4.120 -0.003 0.000 0.306 194 V C 0.535 176.694 176.094 0.109 0.000 1.099 194 V CA -0.045 62.301 62.300 0.078 0.000 1.240 194 V CB -0.182 31.701 31.823 0.100 0.000 0.887 194 V HN 0.774 nan 8.190 nan 0.000 0.499 195 I N 2.001 122.660 120.570 0.150 0.000 2.707 195 I HA 1.007 5.175 4.170 -0.003 0.000 0.309 195 I C 0.455 176.822 176.117 0.417 0.000 1.001 195 I CA -0.529 60.909 61.300 0.230 0.000 1.129 195 I CB 1.800 39.913 38.000 0.188 0.000 1.308 195 I HN 0.811 nan 8.210 nan 0.000 0.466 196 G N 2.544 111.586 108.800 0.403 0.000 2.481 196 G HA2 0.514 4.472 3.960 -0.003 0.000 0.315 196 G HA3 0.514 4.472 3.960 -0.003 0.000 0.315 196 G C -2.207 172.761 174.900 0.113 0.000 1.231 196 G CA -0.630 44.660 45.100 0.317 0.000 0.968 196 G HN 0.699 nan 8.290 nan 0.000 0.482 197 Y N 0.792 120.820 120.300 -0.454 0.000 2.328 197 Y HA 0.542 5.090 4.550 -0.004 0.000 0.337 197 Y C 0.148 175.757 175.900 -0.485 0.000 0.966 197 Y CA -0.654 56.954 58.100 -0.820 0.000 1.136 197 Y CB 1.337 38.944 38.460 -1.423 0.000 1.170 197 Y HN 0.477 nan 8.280 nan 0.000 0.470 198 Q N 3.792 123.109 119.800 -0.804 0.000 2.309 198 Q HA 0.451 4.789 4.340 -0.003 0.000 0.264 198 Q C -0.583 174.895 176.000 -0.870 0.000 1.008 198 Q CA -1.190 54.245 55.803 -0.614 0.000 0.853 198 Q CB 1.946 30.432 28.738 -0.421 0.000 1.314 198 Q HN 0.786 nan 8.270 nan 0.000 0.448 199 S N 0.495 115.851 115.700 -0.574 0.000 2.617 199 S HA 0.181 4.649 4.470 -0.003 0.000 0.269 199 S C 0.486 174.695 174.600 -0.652 0.000 1.292 199 S CA -0.527 57.326 58.200 -0.578 0.000 1.010 199 S CB 0.659 63.670 63.200 -0.316 0.000 0.944 199 S HN 0.613 nan 8.310 nan 0.000 0.536 200 H N 1.498 120.247 119.070 -0.534 0.000 2.428 200 H HA 0.100 4.654 4.556 -0.004 0.000 0.296 200 H C 2.422 177.269 175.328 -0.803 0.000 1.062 200 H CA 1.475 57.056 56.048 -0.778 0.000 1.350 200 H CB -0.949 28.377 29.762 -0.728 0.000 1.403 200 H HN 0.810 nan 8.280 nan 0.000 0.533 201 A N 1.265 123.840 122.820 -0.409 0.000 1.908 201 A HA -0.180 4.138 4.320 -0.003 0.000 0.218 201 A C 1.933 179.289 177.584 -0.380 0.000 1.181 201 A CA 2.012 53.834 52.037 -0.358 0.000 0.627 201 A CB -0.240 18.620 19.000 -0.232 0.000 0.818 201 A HN 0.278 nan 8.150 nan 0.000 0.445 202 D N -1.154 119.032 120.400 -0.357 0.000 2.277 202 D HA -0.028 4.610 4.640 -0.003 0.000 0.208 202 D C 1.766 177.866 176.300 -0.333 0.000 0.962 202 D CA 1.462 55.279 54.000 -0.306 0.000 0.865 202 D CB -0.282 40.361 40.800 -0.261 0.000 0.939 202 D HN 0.424 nan 8.370 nan 0.000 0.510 203 T N 0.460 114.751 114.554 -0.439 0.000 2.896 203 T HA 0.027 4.375 4.350 -0.003 0.000 0.263 203 T C 2.064 176.448 174.700 -0.528 0.000 1.050 203 T CA 1.007 62.868 62.100 -0.398 0.000 1.140 203 T CB 0.033 68.689 68.868 -0.354 0.000 0.877 203 T HN 0.136 nan 8.240 nan 0.000 0.457 204 A N 2.222 124.506 122.820 -0.894 0.000 1.855 204 A HA -0.113 4.205 4.320 -0.003 0.000 0.215 204 A C 2.628 179.967 177.584 -0.408 0.000 1.191 204 A CA 2.208 53.682 52.037 -0.938 0.000 0.613 204 A CB -1.422 16.924 19.000 -1.089 0.000 0.829 204 A HN 0.589 nan 8.150 nan 0.000 0.442 205 T N -3.117 111.238 114.554 -0.332 0.000 2.897 205 T HA 0.243 4.591 4.350 -0.003 0.000 0.271 205 T C 1.183 175.789 174.700 -0.157 0.000 1.084 205 T CA 2.774 64.753 62.100 -0.203 0.000 1.123 205 T CB -1.015 67.745 68.868 -0.179 0.000 0.865 205 T HN 1.757 nan 8.240 nan 0.000 0.496 206 K N -0.831 119.462 120.400 -0.179 0.000 5.647 206 K HA -0.029 4.289 4.320 -0.003 0.000 0.463 206 K C 1.096 177.624 176.600 -0.120 0.000 1.759 206 K CA 1.201 57.413 56.287 -0.124 0.000 0.955 206 K CB -1.893 30.560 32.500 -0.079 0.000 1.358 206 K HN 0.858 nan 8.250 nan 0.000 0.433 207 S N -2.519 113.128 115.700 -0.088 0.000 1.574 207 S HA 0.419 4.887 4.470 -0.003 0.000 0.114 207 S C 1.072 175.637 174.600 -0.059 0.000 0.516 207 S CA 1.542 59.693 58.200 -0.082 0.000 1.633 207 S CB -0.876 62.268 63.200 -0.094 0.000 0.859 207 S HN 2.839 nan 8.310 nan 0.000 0.309 208 G N 0.455 109.224 108.800 -0.052 0.000 2.841 208 G HA2 0.408 4.366 3.960 -0.003 0.000 0.684 208 G HA3 0.408 4.366 3.960 -0.003 0.000 0.684 208 G C 0.301 175.183 174.900 -0.030 0.000 1.273 208 G CA 0.200 45.279 45.100 -0.035 0.000 0.811 208 G HN 1.381 nan 8.290 nan 0.000 0.631 209 S N -1.210 114.478 115.700 -0.019 0.000 3.186 209 S HA -0.145 4.323 4.470 -0.003 0.000 0.249 209 S C 1.020 175.614 174.600 -0.009 0.000 1.453 209 S CA 2.101 60.294 58.200 -0.011 0.000 3.213 209 S CB -1.576 61.617 63.200 -0.013 0.000 0.764 209 S HN 2.903 nan 8.310 nan 0.000 0.474 210 T N 0.609 115.152 114.554 -0.019 0.000 3.353 210 T HA 0.374 4.721 4.350 -0.003 0.000 0.420 210 T C -0.650 174.026 174.700 -0.039 0.000 1.673 210 T CA 0.663 62.750 62.100 -0.021 0.000 1.085 210 T CB 1.087 69.957 68.868 0.003 0.000 1.616 210 T HN 1.171 nan 8.240 nan 0.000 0.467 211 T N 3.518 118.034 114.554 -0.064 0.000 2.902 211 T HA 0.156 4.504 4.350 -0.003 0.000 0.317 211 T C 0.552 175.194 174.700 -0.096 0.000 1.064 211 T CA 0.976 63.017 62.100 -0.098 0.000 1.130 211 T CB -0.076 68.703 68.868 -0.149 0.000 1.073 211 T HN 0.824 nan 8.240 nan 0.000 0.524 212 K N 3.841 124.173 120.400 -0.114 0.000 2.107 212 K HA 0.351 4.669 4.320 -0.003 0.000 0.251 212 K C -0.103 176.412 176.600 -0.141 0.000 1.012 212 K CA -0.894 55.328 56.287 -0.108 0.000 0.920 212 K CB 0.532 32.969 32.500 -0.106 0.000 1.033 212 K HN 0.484 nan 8.250 nan 0.000 0.478 213 N N 1.240 119.866 118.700 -0.124 0.000 2.473 213 N HA 0.170 4.908 4.740 -0.003 0.000 0.291 213 N C 0.307 175.680 175.510 -0.227 0.000 1.083 213 N CA -0.669 52.289 53.050 -0.152 0.000 0.951 213 N CB 1.536 39.979 38.487 -0.073 0.000 1.164 213 N HN 0.488 nan 8.380 nan 0.000 0.480 214 R N 0.755 121.053 120.500 -0.337 0.000 2.112 214 R HA 0.262 4.600 4.340 -0.003 0.000 0.216 214 R C -0.055 175.683 176.300 -0.936 0.000 1.080 214 R CA 0.858 56.564 56.100 -0.657 0.000 0.996 214 R CB 0.014 29.838 30.300 -0.793 0.000 0.902 214 R HN 0.493 nan 8.270 nan 0.000 0.449 215 F N -0.705 119.196 119.950 -0.082 0.000 2.613 215 F HA 0.449 4.974 4.527 -0.003 0.000 0.310 215 F C -0.188 175.657 175.800 0.075 0.000 1.085 215 F CA -1.468 56.511 58.000 -0.036 0.000 0.945 215 F CB 1.848 40.786 39.000 -0.102 0.000 1.298 215 F HN -0.340 nan 8.300 nan 0.000 0.455 216 V N -0.227 119.931 119.914 0.408 0.000 2.962 216 V HA 0.962 5.080 4.120 -0.003 0.000 0.313 216 V C -1.245 175.103 176.094 0.423 0.000 1.099 216 V CA -0.806 61.739 62.300 0.409 0.000 0.971 216 V CB 1.510 33.464 31.823 0.218 0.000 1.028 216 V HN 0.707 nan 8.190 nan 0.000 0.430 217 V N 0.000 120.103 119.914 0.314 0.000 2.409 217 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 217 V CA 0.000 62.342 62.300 0.070 0.000 1.235 217 V CB 0.000 31.697 31.823 -0.210 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556