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 3f2o_1_A DATA FIRST_RESID 31 DATA SEQUENCE YCKPTRLDLL LDMPPVSYDV QLLHSWNNND RSLNVFVKED DKLIFHRHPV DATA SEQUENCE AQSTDAIRGK VGYTRGLHVW QITWAMRQRG THAVVGVATA DAPLHSVGYT DATA SEQUENCE TLVGNNHESW GWDLGRNRLY HDGKNQPSKT YPAFLEPDET FIVPDSFLVA DATA SEQUENCE LDMDDGTLSF IVDGQYMGVA FRGLKGKKLY PVVSAVWGHC EIRMRYLNGL DATA SEQUENCE DPE 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 31 Y HA 0.000 nan 4.550 nan 0.000 0.201 31 Y C 0.000 176.056 175.900 0.260 0.000 1.272 31 Y CA 0.000 58.209 58.100 0.182 0.000 1.940 31 Y CB 0.000 38.493 38.460 0.055 0.000 1.050 32 C N 2.485 121.936 119.300 0.252 0.000 2.369 32 C HA 0.365 4.835 4.460 0.017 0.000 0.358 32 C C 0.636 175.528 174.990 -0.164 0.000 1.274 32 C CA -0.916 58.149 59.018 0.079 0.000 1.935 32 C CB 0.027 27.778 27.740 0.018 0.000 2.431 32 C HN 0.212 nan 8.230 nan 0.000 0.545 33 K N 3.580 123.827 120.400 -0.254 0.000 2.484 33 K HA 0.094 4.424 4.320 0.017 0.000 0.280 33 K C -2.175 174.174 176.600 -0.419 0.000 1.013 33 K CA -0.352 55.602 56.287 -0.555 0.000 1.029 33 K CB 0.001 32.339 32.500 -0.270 0.000 0.902 33 K HN 0.441 nan 8.250 nan 0.000 0.481 34 P HA -0.060 nan 4.420 nan 0.000 0.266 34 P C 0.459 177.641 177.300 -0.197 0.000 1.193 34 P CA 0.066 62.999 63.100 -0.277 0.000 0.770 34 P CB 0.551 32.096 31.700 -0.260 0.000 0.836 35 T N 1.537 116.008 114.554 -0.138 0.000 2.684 35 T HA -0.173 4.188 4.350 0.017 0.000 0.267 35 T C 1.728 176.364 174.700 -0.106 0.000 1.036 35 T CA 1.340 63.377 62.100 -0.106 0.000 1.148 35 T CB -0.333 68.488 68.868 -0.080 0.000 0.863 35 T HN 0.413 nan 8.240 nan 0.000 0.436 36 R N 0.110 120.544 120.500 -0.109 0.000 2.105 36 R HA -0.063 4.287 4.340 0.017 0.000 0.239 36 R C 2.336 178.563 176.300 -0.122 0.000 1.135 36 R CA 1.052 57.088 56.100 -0.107 0.000 0.967 36 R CB -0.469 29.769 30.300 -0.104 0.000 0.861 36 R HN 0.244 nan 8.270 nan 0.000 0.442 37 L N 1.099 122.234 121.223 -0.147 0.000 2.072 37 L HA -0.127 4.224 4.340 0.017 0.000 0.205 37 L C 1.344 178.140 176.870 -0.124 0.000 1.079 37 L CA 1.881 56.630 54.840 -0.151 0.000 0.752 37 L CB -0.378 41.563 42.059 -0.197 0.000 0.906 37 L HN 0.059 nan 8.230 nan 0.000 0.436 38 D N -0.413 119.914 120.400 -0.121 0.000 2.149 38 D HA -0.199 4.451 4.640 0.017 0.000 0.198 38 D C 2.312 178.568 176.300 -0.073 0.000 0.990 38 D CA 1.505 55.452 54.000 -0.089 0.000 0.839 38 D CB -0.079 40.670 40.800 -0.084 0.000 0.948 38 D HN 0.372 nan 8.370 nan 0.000 0.460 39 L N 0.468 121.645 121.223 -0.078 0.000 2.027 39 L HA -0.123 4.227 4.340 0.017 0.000 0.206 39 L C 2.680 179.507 176.870 -0.071 0.000 1.074 39 L CA 0.679 55.478 54.840 -0.067 0.000 0.745 39 L CB -0.495 41.523 42.059 -0.067 0.000 0.898 39 L HN 0.071 nan 8.230 nan 0.000 0.433 40 L N -0.121 121.048 121.223 -0.090 0.000 2.046 40 L HA -0.228 4.122 4.340 0.017 0.000 0.208 40 L C 2.488 179.304 176.870 -0.090 0.000 1.077 40 L CA 1.338 56.117 54.840 -0.102 0.000 0.747 40 L CB -0.068 41.907 42.059 -0.138 0.000 0.896 40 L HN 0.201 nan 8.230 nan 0.000 0.432 41 L N -0.599 120.575 121.223 -0.080 0.000 2.275 41 L HA -0.178 4.172 4.340 0.017 0.000 0.215 41 L C 1.994 178.839 176.870 -0.042 0.000 1.119 41 L CA 0.724 55.528 54.840 -0.060 0.000 0.790 41 L CB -0.598 41.434 42.059 -0.046 0.000 0.919 41 L HN 0.324 nan 8.230 nan 0.000 0.443 42 D N -0.147 120.228 120.400 -0.042 0.000 2.224 42 D HA -0.016 4.635 4.640 0.017 0.000 0.205 42 D C 1.141 177.424 176.300 -0.028 0.000 0.965 42 D CA 0.549 54.531 54.000 -0.030 0.000 0.852 42 D CB 0.133 40.914 40.800 -0.031 0.000 0.947 42 D HN 0.219 nan 8.370 nan 0.000 0.494 43 M N 1.907 121.485 119.600 -0.036 0.000 2.252 43 M HA 0.093 4.583 4.480 0.017 0.000 0.333 43 M C -2.049 174.238 176.300 -0.021 0.000 1.111 43 M CA -1.063 54.220 55.300 -0.029 0.000 1.140 43 M CB 0.377 32.953 32.600 -0.039 0.000 1.538 43 M HN -0.206 nan 8.290 nan 0.000 0.448 44 P HA 0.151 nan 4.420 nan 0.000 0.268 44 P C -2.606 174.694 177.300 0.001 0.000 1.205 44 P CA -0.906 62.195 63.100 0.000 0.000 0.771 44 P CB -0.578 31.127 31.700 0.009 0.000 0.858 45 P HA 0.015 nan 4.420 nan 0.000 0.274 45 P C -0.050 177.272 177.300 0.037 0.000 1.237 45 P CA -0.166 62.938 63.100 0.007 0.000 0.793 45 P CB 0.379 32.087 31.700 0.014 0.000 0.977 46 V N -0.505 119.442 119.914 0.055 0.000 3.051 46 V HA 0.303 4.433 4.120 0.017 0.000 0.306 46 V C 0.736 176.891 176.094 0.101 0.000 1.083 46 V CA -0.520 61.835 62.300 0.090 0.000 1.104 46 V CB -0.112 31.798 31.823 0.144 0.000 1.027 46 V HN 0.761 nan 8.190 nan 0.000 0.483 47 S N 2.032 117.794 115.700 0.104 0.000 2.576 47 S HA 0.062 4.542 4.470 0.017 0.000 0.272 47 S C 0.693 175.386 174.600 0.156 0.000 1.352 47 S CA 0.483 58.758 58.200 0.126 0.000 1.021 47 S CB -0.105 63.161 63.200 0.110 0.000 0.887 47 S HN 0.956 nan 8.310 nan 0.000 0.542 48 Y N 1.612 121.947 120.300 0.058 0.000 2.151 48 Y HA -0.220 4.341 4.550 0.018 0.000 0.284 48 Y C 1.839 177.773 175.900 0.058 0.000 1.166 48 Y CA 2.612 60.747 58.100 0.057 0.000 1.163 48 Y CB -0.566 37.921 38.460 0.045 0.000 0.974 48 Y HN 0.761 nan 8.280 nan 0.000 0.511 49 D N -0.803 119.701 120.400 0.173 0.000 2.133 49 D HA -0.194 4.456 4.640 0.017 0.000 0.195 49 D C 2.339 178.646 176.300 0.013 0.000 0.997 49 D CA 1.809 55.859 54.000 0.085 0.000 0.840 49 D CB -0.490 40.365 40.800 0.093 0.000 0.947 49 D HN 0.313 nan 8.370 nan 0.000 0.452 50 V N 0.648 120.590 119.914 0.047 0.000 2.453 50 V HA -0.203 3.927 4.120 0.017 0.000 0.247 50 V C 2.430 178.577 176.094 0.088 0.000 1.048 50 V CA 1.291 63.638 62.300 0.078 0.000 1.049 50 V CB -0.534 31.366 31.823 0.128 0.000 0.672 50 V HN 0.158 nan 8.190 nan 0.000 0.457 51 Q N -0.122 119.687 119.800 0.016 0.000 2.112 51 Q HA -0.219 4.131 4.340 0.017 0.000 0.206 51 Q C 2.268 178.176 176.000 -0.154 0.000 0.987 51 Q CA 1.725 57.499 55.803 -0.048 0.000 0.858 51 Q CB -0.339 28.298 28.738 -0.169 0.000 0.905 51 Q HN 0.533 nan 8.270 nan 0.000 0.420 52 L N 0.238 121.304 121.223 -0.263 0.000 2.191 52 L HA -0.181 4.169 4.340 0.017 0.000 0.212 52 L C 2.085 178.860 176.870 -0.158 0.000 1.103 52 L CA 0.708 55.409 54.840 -0.230 0.000 0.769 52 L CB -0.276 41.666 42.059 -0.195 0.000 0.908 52 L HN 0.302 nan 8.230 nan 0.000 0.438 53 L N -1.236 119.892 121.223 -0.157 0.000 2.275 53 L HA -0.173 4.178 4.340 0.017 0.000 0.215 53 L C 1.887 178.471 176.870 -0.477 0.000 1.119 53 L CA 0.785 55.453 54.840 -0.286 0.000 0.790 53 L CB -0.466 41.400 42.059 -0.323 0.000 0.919 53 L HN 0.419 nan 8.230 nan 0.000 0.443 54 H N -1.396 117.521 119.070 -0.256 0.000 2.755 54 H HA 0.196 4.761 4.556 0.016 0.000 0.273 54 H C 1.289 176.439 175.328 -0.298 0.000 1.055 54 H CA 0.145 56.006 56.048 -0.312 0.000 1.191 54 H CB 0.546 30.039 29.762 -0.449 0.000 1.536 54 H HN 0.295 nan 8.280 nan 0.000 0.529 55 S N -0.204 115.391 115.700 -0.175 0.000 2.633 55 S HA 0.017 4.498 4.470 0.017 0.000 0.257 55 S C 0.184 174.681 174.600 -0.172 0.000 1.265 55 S CA -0.817 57.231 58.200 -0.252 0.000 0.980 55 S CB 0.454 63.555 63.200 -0.165 0.000 1.017 55 S HN 0.261 nan 8.310 nan 0.000 0.577 56 W N 1.130 122.420 121.300 -0.015 0.000 2.223 56 W HA 0.212 4.882 4.660 0.016 0.000 0.334 56 W C 0.880 177.375 176.519 -0.041 0.000 1.334 56 W CA -0.312 57.020 57.345 -0.021 0.000 1.246 56 W CB 0.181 29.665 29.460 0.041 0.000 1.184 56 W HN 0.567 nan 8.180 nan 0.000 0.563 57 N N 2.878 121.707 118.700 0.213 0.000 2.437 57 N HA -0.000 4.750 4.740 0.017 0.000 0.243 57 N C 0.468 176.008 175.510 0.050 0.000 1.041 57 N CA -0.063 53.036 53.050 0.082 0.000 0.940 57 N CB 0.449 38.951 38.487 0.025 0.000 1.133 57 N HN 0.375 nan 8.380 nan 0.000 0.506 58 N N 2.905 121.639 118.700 0.057 0.000 2.550 58 N HA 0.017 4.767 4.740 0.017 0.000 0.186 58 N C -0.186 175.332 175.510 0.013 0.000 1.110 58 N CA 0.729 53.805 53.050 0.043 0.000 0.912 58 N CB 0.033 38.570 38.487 0.082 0.000 0.968 58 N HN 0.563 nan 8.380 nan 0.000 0.448 59 N N -0.869 117.831 118.700 -0.001 0.000 2.251 59 N HA 0.067 4.817 4.740 0.017 0.000 0.217 59 N C -0.952 174.533 175.510 -0.042 0.000 1.124 59 N CA -0.006 53.033 53.050 -0.018 0.000 0.843 59 N CB 0.609 39.086 38.487 -0.016 0.000 1.024 59 N HN 0.047 nan 8.380 nan 0.000 0.501 60 D N 0.991 121.359 120.400 -0.054 0.000 2.978 60 D HA 0.127 4.777 4.640 0.017 0.000 0.268 60 D C -0.981 175.255 176.300 -0.107 0.000 1.252 60 D CA -0.343 53.603 54.000 -0.089 0.000 0.771 60 D CB 0.177 40.906 40.800 -0.118 0.000 1.361 60 D HN 0.273 nan 8.370 nan 0.000 0.558 61 R N -0.989 119.447 120.500 -0.106 0.000 2.764 61 R HA 0.676 5.026 4.340 0.017 0.000 0.270 61 R C -0.560 175.674 176.300 -0.110 0.000 1.014 61 R CA -0.960 55.050 56.100 -0.150 0.000 0.904 61 R CB 0.878 31.080 30.300 -0.163 0.000 1.236 61 R HN -0.024 nan 8.270 nan 0.000 0.466 62 S N 0.527 116.154 115.700 -0.121 0.000 2.560 62 S HA 0.092 4.572 4.470 0.017 0.000 0.284 62 S C 0.951 175.522 174.600 -0.049 0.000 1.327 62 S CA -0.646 57.514 58.200 -0.066 0.000 1.055 62 S CB 0.225 63.410 63.200 -0.024 0.000 0.868 62 S HN 0.586 nan 8.310 nan 0.000 0.506 63 L N 3.925 125.128 121.223 -0.033 0.000 2.610 63 L HA 0.076 4.426 4.340 0.017 0.000 0.232 63 L C 1.192 178.130 176.870 0.114 0.000 1.149 63 L CA 0.096 54.950 54.840 0.022 0.000 0.872 63 L CB -0.478 41.578 42.059 -0.006 0.000 0.992 63 L HN 0.585 nan 8.230 nan 0.000 0.447 64 N N 0.047 118.806 118.700 0.098 0.000 2.383 64 N HA 0.037 4.788 4.740 0.017 0.000 0.192 64 N C 0.163 175.786 175.510 0.188 0.000 1.141 64 N CA 0.301 53.489 53.050 0.230 0.000 0.851 64 N CB 0.535 39.110 38.487 0.147 0.000 0.976 64 N HN 0.239 nan 8.380 nan 0.000 0.465 65 V N -2.012 117.944 119.914 0.069 0.000 3.074 65 V HA 0.881 5.012 4.120 0.017 0.000 0.314 65 V C -0.964 175.188 176.094 0.098 0.000 1.117 65 V CA -1.176 61.107 62.300 -0.029 0.000 1.014 65 V CB 2.054 33.756 31.823 -0.202 0.000 1.057 65 V HN 0.027 nan 8.190 nan 0.000 0.438 66 F N -0.270 119.639 119.950 -0.069 0.000 2.619 66 F HA 0.862 5.399 4.527 0.017 0.000 0.308 66 F C -0.879 174.967 175.800 0.076 0.000 1.097 66 F CA -1.363 56.634 58.000 -0.006 0.000 0.953 66 F CB 1.304 40.313 39.000 0.015 0.000 1.287 66 F HN 0.446 nan 8.300 nan 0.000 0.446 67 V N 3.307 123.315 119.914 0.157 0.000 2.529 67 V HA 0.092 4.222 4.120 0.017 0.000 0.292 67 V C 0.350 176.570 176.094 0.209 0.000 1.028 67 V CA -0.650 61.739 62.300 0.149 0.000 1.074 67 V CB 0.381 32.317 31.823 0.189 0.000 0.958 67 V HN 0.643 nan 8.190 nan 0.000 0.481 68 K N 4.695 125.150 120.400 0.091 0.000 2.412 68 K HA 0.081 4.411 4.320 0.017 0.000 0.284 68 K C 1.131 177.844 176.600 0.190 0.000 1.046 68 K CA 0.052 56.438 56.287 0.164 0.000 0.999 68 K CB 0.929 33.475 32.500 0.077 0.000 0.941 68 K HN 0.680 nan 8.250 nan 0.000 0.474 69 E N 1.777 122.102 120.200 0.209 0.000 2.085 69 E HA -0.222 4.138 4.350 0.017 0.000 0.194 69 E C 1.103 177.777 176.600 0.123 0.000 0.994 69 E CA 1.680 58.169 56.400 0.149 0.000 0.801 69 E CB 0.209 29.982 29.700 0.120 0.000 0.743 69 E HN 0.616 nan 8.360 nan 0.000 0.453 70 D N -0.538 119.931 120.400 0.115 0.000 2.340 70 D HA -0.082 4.568 4.640 0.017 0.000 0.220 70 D C 0.001 176.363 176.300 0.104 0.000 1.039 70 D CA 0.492 54.548 54.000 0.093 0.000 0.866 70 D CB 0.329 41.174 40.800 0.074 0.000 0.913 70 D HN -0.093 nan 8.370 nan 0.000 0.523 71 D N 0.338 120.817 120.400 0.132 0.000 3.036 71 D HA 0.076 4.726 4.640 0.017 0.000 0.244 71 D C 0.291 176.699 176.300 0.180 0.000 1.337 71 D CA -0.255 53.836 54.000 0.152 0.000 0.829 71 D CB 0.518 41.386 40.800 0.113 0.000 1.478 71 D HN -0.082 nan 8.370 nan 0.000 0.570 72 K N 0.495 121.021 120.400 0.210 0.000 2.525 72 K HA 0.034 4.365 4.320 0.017 0.000 0.192 72 K C 1.404 178.103 176.600 0.165 0.000 1.029 72 K CA 0.176 56.568 56.287 0.176 0.000 1.029 72 K CB 0.763 33.349 32.500 0.142 0.000 0.814 72 K HN 0.161 nan 8.250 nan 0.000 0.503 73 L N 0.620 121.937 121.223 0.157 0.000 2.492 73 L HA 0.125 4.475 4.340 0.017 0.000 0.223 73 L C 0.587 177.615 176.870 0.263 0.000 1.132 73 L CA 0.919 55.821 54.840 0.104 0.000 0.850 73 L CB 0.036 42.140 42.059 0.075 0.000 0.966 73 L HN 0.059 nan 8.230 nan 0.000 0.454 74 I N -0.545 120.194 120.570 0.282 0.000 2.433 74 I HA 0.239 4.419 4.170 0.017 0.000 0.292 74 I C -0.483 175.730 176.117 0.161 0.000 1.001 74 I CA -0.958 60.468 61.300 0.210 0.000 1.119 74 I CB 1.626 39.663 38.000 0.063 0.000 1.289 74 I HN -0.100 nan 8.210 nan 0.000 0.438 75 F N 3.831 123.714 119.950 -0.110 0.000 2.470 75 F HA 0.639 5.176 4.527 0.017 0.000 0.329 75 F C -0.498 175.063 175.800 -0.398 0.000 1.072 75 F CA -0.850 56.931 58.000 -0.366 0.000 0.989 75 F CB 0.792 39.447 39.000 -0.573 0.000 1.193 75 F HN 0.396 nan 8.300 nan 0.000 0.481 76 H N 1.652 120.405 119.070 -0.527 0.000 2.489 76 H HA 0.452 5.019 4.556 0.017 0.000 0.343 76 H C -0.975 174.159 175.328 -0.323 0.000 1.086 76 H CA -0.914 54.807 56.048 -0.544 0.000 1.198 76 H CB 1.143 30.417 29.762 -0.814 0.000 1.490 76 H HN 0.823 nan 8.280 nan 0.000 0.504 77 R N 4.181 124.513 120.500 -0.281 0.000 2.255 77 R HA 0.188 4.538 4.340 0.017 0.000 0.326 77 R C -0.509 175.764 176.300 -0.045 0.000 0.986 77 R CA -0.737 55.317 56.100 -0.077 0.000 0.847 77 R CB 0.245 30.552 30.300 0.012 0.000 1.111 77 R HN 0.733 nan 8.270 nan 0.000 0.452 78 H N 4.397 123.585 119.070 0.196 0.000 2.871 78 H HA 0.028 4.594 4.556 0.017 0.000 0.355 78 H C -1.805 173.466 175.328 -0.094 0.000 1.092 78 H CA -1.473 54.651 56.048 0.126 0.000 1.420 78 H CB 0.756 30.608 29.762 0.151 0.000 1.400 78 H HN 0.464 nan 8.280 nan 0.000 0.604 79 P HA 0.033 nan 4.420 nan 0.000 0.218 79 P C -0.340 176.926 177.300 -0.056 0.000 1.793 79 P CA -0.092 62.868 63.100 -0.234 0.000 0.941 79 P CB -0.376 31.097 31.700 -0.378 0.000 1.919 80 V N 1.604 121.535 119.914 0.027 0.000 2.488 80 V HA 0.323 4.453 4.120 0.017 0.000 0.277 80 V C 1.156 177.300 176.094 0.083 0.000 1.046 80 V CA -0.600 61.733 62.300 0.055 0.000 0.986 80 V CB 0.673 32.546 31.823 0.083 0.000 0.989 80 V HN 0.368 nan 8.190 nan 0.000 0.475 81 A N 4.911 127.763 122.820 0.054 0.000 2.407 81 A HA 0.425 4.755 4.320 0.017 0.000 0.248 81 A C 0.702 178.257 177.584 -0.048 0.000 1.082 81 A CA -0.220 51.855 52.037 0.065 0.000 0.785 81 A CB 0.073 19.089 19.000 0.026 0.000 1.020 81 A HN 0.926 nan 8.150 nan 0.000 0.489 82 Q N -0.620 118.992 119.800 -0.313 0.000 2.443 82 Q HA -0.151 4.199 4.340 0.017 0.000 0.337 82 Q C -0.147 175.660 176.000 -0.322 0.000 1.401 82 Q CA 1.460 56.877 55.803 -0.644 0.000 0.943 82 Q CB -1.850 26.664 28.738 -0.373 0.000 1.177 82 Q HN 0.977 nan 8.270 nan 0.000 0.394 83 S N -0.720 114.889 115.700 -0.152 0.000 2.546 83 S HA 0.692 5.172 4.470 0.017 0.000 0.272 83 S C -0.833 173.841 174.600 0.122 0.000 1.140 83 S CA -0.216 58.008 58.200 0.038 0.000 0.920 83 S CB 1.921 65.240 63.200 0.198 0.000 1.083 83 S HN 0.156 nan 8.310 nan 0.000 0.476 84 T N 3.907 118.444 114.554 -0.028 0.000 2.824 84 T HA 0.587 4.947 4.350 0.017 0.000 0.282 84 T C -1.678 173.036 174.700 0.023 0.000 0.993 84 T CA -0.746 61.375 62.100 0.034 0.000 0.967 84 T CB 1.191 70.035 68.868 -0.040 0.000 0.960 84 T HN 0.605 nan 8.240 nan 0.000 0.441 85 D N 1.291 121.744 120.400 0.088 0.000 2.819 85 D HA 0.634 5.284 4.640 0.017 0.000 0.232 85 D C -0.689 175.594 176.300 -0.030 0.000 1.160 85 D CA -0.500 53.540 54.000 0.067 0.000 0.858 85 D CB 2.620 43.473 40.800 0.089 0.000 1.610 85 D HN 0.647 nan 8.370 nan 0.000 0.481 86 A N 1.596 124.357 122.820 -0.098 0.000 2.437 86 A HA 0.923 5.253 4.320 0.017 0.000 0.292 86 A C -1.147 176.228 177.584 -0.348 0.000 1.173 86 A CA -0.736 51.188 52.037 -0.189 0.000 0.785 86 A CB 1.985 20.949 19.000 -0.060 0.000 1.351 86 A HN 0.605 nan 8.150 nan 0.000 0.431 87 I N -0.592 119.719 120.570 -0.433 0.000 2.787 87 I HA 0.475 4.655 4.170 0.017 0.000 0.294 87 I C -1.083 174.938 176.117 -0.161 0.000 1.365 87 I CA -0.499 60.535 61.300 -0.443 0.000 1.029 87 I CB 1.743 39.200 38.000 -0.905 0.000 1.313 87 I HN 0.811 nan 8.210 nan 0.000 0.431 88 R N 3.582 124.079 120.500 -0.005 0.000 2.720 88 R HA 0.634 4.985 4.340 0.017 0.000 0.272 88 R C 0.031 176.491 176.300 0.267 0.000 0.991 88 R CA -0.603 55.585 56.100 0.146 0.000 1.010 88 R CB 1.763 32.032 30.300 -0.051 0.000 1.141 88 R HN 0.780 nan 8.270 nan 0.000 0.494 89 G N 0.539 109.475 108.800 0.227 0.000 2.634 89 G HA2 0.033 4.003 3.960 0.017 0.000 0.255 89 G HA3 0.033 4.003 3.960 0.017 0.000 0.255 89 G C 0.208 175.133 174.900 0.041 0.000 1.205 89 G CA -0.391 44.731 45.100 0.037 0.000 0.884 89 G HN 0.555 nan 8.290 nan 0.000 0.549 90 K N -1.216 119.148 120.400 -0.060 0.000 2.211 90 K HA 0.026 4.356 4.320 0.017 0.000 0.203 90 K C 0.415 176.946 176.600 -0.114 0.000 1.050 90 K CA 0.510 56.754 56.287 -0.072 0.000 0.945 90 K CB 0.081 32.502 32.500 -0.132 0.000 0.732 90 K HN 0.170 nan 8.250 nan 0.000 0.451 91 V N 0.748 120.484 119.914 -0.297 0.000 2.495 91 V HA 0.374 4.504 4.120 0.017 0.000 0.298 91 V C 0.098 175.513 176.094 -1.131 0.000 1.031 91 V CA -1.099 60.837 62.300 -0.606 0.000 0.871 91 V CB 1.598 32.998 31.823 -0.704 0.000 0.988 91 V HN 0.176 nan 8.190 nan 0.000 0.432 92 G N 3.367 111.368 108.800 -1.331 0.000 2.335 92 G HA2 0.559 4.530 3.960 0.017 0.000 0.314 92 G HA3 0.559 4.530 3.960 0.017 0.000 0.314 92 G C -1.124 173.153 174.900 -1.037 0.000 1.129 92 G CA -0.231 43.790 45.100 -1.799 0.000 0.912 92 G HN 0.497 nan 8.290 nan 0.000 0.443 93 Y N 1.278 121.303 120.300 -0.458 0.000 2.304 93 Y HA 0.373 4.930 4.550 0.012 0.000 0.328 93 Y C 1.682 177.475 175.900 -0.177 0.000 1.123 93 Y CA -0.330 57.580 58.100 -0.315 0.000 1.218 93 Y CB 1.992 40.209 38.460 -0.406 0.000 1.207 93 Y HN 0.597 nan 8.280 nan 0.000 0.495 94 T N -0.959 113.622 114.554 0.045 0.000 2.959 94 T HA 0.340 4.700 4.350 0.017 0.000 0.254 94 T C 0.196 174.942 174.700 0.078 0.000 1.003 94 T CA -0.331 61.790 62.100 0.034 0.000 0.950 94 T CB 0.237 69.109 68.868 0.007 0.000 1.090 94 T HN 0.697 nan 8.240 nan 0.000 0.503 95 R N -0.406 120.184 120.500 0.149 0.000 2.733 95 R HA 0.648 4.998 4.340 0.017 0.000 0.272 95 R C -0.046 176.389 176.300 0.224 0.000 1.029 95 R CA -0.586 55.597 56.100 0.140 0.000 0.888 95 R CB 0.375 30.728 30.300 0.087 0.000 1.251 95 R HN 0.536 nan 8.270 nan 0.000 0.464 96 G N 0.028 108.882 108.800 0.090 0.000 2.796 96 G HA2 -0.012 3.959 3.960 0.017 0.000 0.571 96 G HA3 -0.012 3.959 3.960 0.017 0.000 0.571 96 G C -1.559 173.259 174.900 -0.136 0.000 1.370 96 G CA -0.229 44.846 45.100 -0.042 0.000 0.856 96 G HN 0.714 nan 8.290 nan 0.000 0.538 97 L N 1.406 122.432 121.223 -0.327 0.000 2.295 97 L HA 0.822 5.172 4.340 0.017 0.000 0.285 97 L C -0.088 176.415 176.870 -0.611 0.000 1.035 97 L CA -0.860 53.789 54.840 -0.319 0.000 0.806 97 L CB 1.209 43.136 42.059 -0.220 0.000 1.214 97 L HN 0.740 nan 8.230 nan 0.000 0.426 98 H N 4.380 123.333 119.070 -0.195 0.000 2.667 98 H HA 0.604 5.167 4.556 0.013 0.000 0.353 98 H C -1.282 173.864 175.328 -0.303 0.000 1.072 98 H CA -0.628 55.268 56.048 -0.252 0.000 1.214 98 H CB 2.205 31.757 29.762 -0.351 0.000 1.600 98 H HN 0.416 nan 8.280 nan 0.000 0.527 99 V N 3.718 123.456 119.914 -0.294 0.000 2.588 99 V HA 0.319 4.449 4.120 0.017 0.000 0.304 99 V C -0.855 175.104 176.094 -0.226 0.000 1.042 99 V CA -0.861 61.237 62.300 -0.336 0.000 0.877 99 V CB 1.641 33.294 31.823 -0.283 0.000 0.996 99 V HN 0.777 nan 8.190 nan 0.000 0.425 100 W N 2.639 123.832 121.300 -0.179 0.000 2.975 100 W HA 0.787 5.454 4.660 0.012 0.000 0.342 100 W C -0.772 175.716 176.519 -0.052 0.000 1.168 100 W CA -1.080 56.188 57.345 -0.128 0.000 1.141 100 W CB 1.385 30.827 29.460 -0.031 0.000 1.445 100 W HN 0.540 nan 8.180 nan 0.000 0.560 101 Q N 2.178 122.092 119.800 0.190 0.000 2.271 101 Q HA 0.440 4.790 4.340 0.017 0.000 0.258 101 Q C -0.982 175.077 176.000 0.099 0.000 0.936 101 Q CA -0.658 55.187 55.803 0.071 0.000 0.909 101 Q CB 1.158 29.924 28.738 0.047 0.000 1.253 101 Q HN 0.524 nan 8.270 nan 0.000 0.440 102 I N 3.114 123.636 120.570 -0.080 0.000 2.392 102 I HA 0.358 4.538 4.170 0.017 0.000 0.295 102 I C -0.355 175.686 176.117 -0.127 0.000 0.985 102 I CA -0.382 60.869 61.300 -0.080 0.000 1.221 102 I CB 1.757 39.642 38.000 -0.193 0.000 1.366 102 I HN 0.654 nan 8.210 nan 0.000 0.467 103 T N 5.619 120.198 114.554 0.043 0.000 2.840 103 T HA 0.352 4.712 4.350 0.017 0.000 0.287 103 T C -1.249 173.561 174.700 0.184 0.000 0.991 103 T CA -0.463 61.692 62.100 0.092 0.000 0.964 103 T CB 1.414 70.326 68.868 0.075 0.000 0.954 103 T HN 0.511 nan 8.240 nan 0.000 0.438 104 W N 3.743 125.053 121.300 0.016 0.000 2.835 104 W HA 0.640 5.309 4.660 0.015 0.000 0.326 104 W C -0.842 175.665 176.519 -0.019 0.000 1.024 104 W CA -1.681 55.666 57.345 0.003 0.000 1.267 104 W CB 0.432 29.927 29.460 0.059 0.000 1.267 104 W HN 0.802 nan 8.180 nan 0.000 0.412 105 A N 5.700 128.703 122.820 0.304 0.000 2.477 105 A HA 0.266 4.596 4.320 0.017 0.000 0.246 105 A C 1.215 178.789 177.584 -0.016 0.000 1.078 105 A CA -0.010 52.090 52.037 0.104 0.000 0.770 105 A CB 0.732 19.765 19.000 0.056 0.000 1.011 105 A HN 0.772 nan 8.150 nan 0.000 0.494 106 M N 2.569 122.109 119.600 -0.100 0.000 2.108 106 M HA -0.224 4.266 4.480 0.017 0.000 0.257 106 M C 2.092 178.215 176.300 -0.295 0.000 1.071 106 M CA 2.479 57.652 55.300 -0.211 0.000 1.093 106 M CB -0.596 31.904 32.600 -0.167 0.000 1.345 106 M HN 0.838 nan 8.290 nan 0.000 0.403 107 R N -0.531 119.820 120.500 -0.249 0.000 2.316 107 R HA -0.062 4.288 4.340 0.017 0.000 0.202 107 R C 0.786 176.665 176.300 -0.701 0.000 1.029 107 R CA 1.045 56.934 56.100 -0.352 0.000 1.018 107 R CB -0.605 29.591 30.300 -0.174 0.000 0.888 107 R HN 0.571 nan 8.270 nan 0.000 0.471 108 Q N 0.358 119.807 119.800 -0.585 0.000 2.175 108 Q HA 0.233 4.583 4.340 0.017 0.000 0.225 108 Q C 0.766 176.489 176.000 -0.462 0.000 0.837 108 Q CA -0.242 55.060 55.803 -0.836 0.000 1.032 108 Q CB 1.037 29.705 28.738 -0.116 0.000 1.137 108 Q HN 0.343 nan 8.270 nan 0.000 0.483 109 R N -0.110 120.041 120.500 -0.582 0.000 2.156 109 R HA 0.120 4.470 4.340 0.017 0.000 0.207 109 R C 1.094 177.251 176.300 -0.239 0.000 1.040 109 R CA 0.717 56.557 56.100 -0.433 0.000 1.013 109 R CB 0.243 30.139 30.300 -0.673 0.000 0.931 109 R HN 0.331 nan 8.270 nan 0.000 0.465 110 G N 0.541 109.131 108.800 -0.349 0.000 2.575 110 G HA2 -0.412 3.558 3.960 0.017 0.000 0.267 110 G HA3 -0.412 3.558 3.960 0.017 0.000 0.267 110 G C 0.769 175.611 174.900 -0.096 0.000 1.264 110 G CA 0.635 45.736 45.100 0.002 0.000 0.935 110 G HN 0.352 nan 8.290 nan 0.000 0.568 111 T N -3.441 111.075 114.554 -0.063 0.000 3.054 111 T HA 0.293 4.653 4.350 0.017 0.000 0.259 111 T C 0.846 175.271 174.700 -0.458 0.000 1.092 111 T CA 1.866 63.833 62.100 -0.221 0.000 1.121 111 T CB 0.041 68.821 68.868 -0.146 0.000 0.912 111 T HN 0.976 nan 8.240 nan 0.000 0.489 112 H N 0.706 119.742 119.070 -0.056 0.000 3.021 112 H HA 0.661 5.227 4.556 0.016 0.000 0.293 112 H C -0.867 174.455 175.328 -0.009 0.000 1.244 112 H CA -0.608 55.418 56.048 -0.037 0.000 1.596 112 H CB 0.821 30.589 29.762 0.009 0.000 1.720 112 H HN 0.386 nan 8.280 nan 0.000 0.537 113 A N 2.911 125.676 122.820 -0.091 0.000 2.277 113 A HA 0.639 4.969 4.320 0.017 0.000 0.318 113 A C -0.719 176.758 177.584 -0.178 0.000 1.339 113 A CA -0.583 51.267 52.037 -0.312 0.000 0.875 113 A CB 0.283 18.670 19.000 -1.022 0.000 1.158 113 A HN 0.382 nan 8.150 nan 0.000 0.514 114 V N 2.955 122.997 119.914 0.213 0.000 2.604 114 V HA 0.602 4.732 4.120 0.017 0.000 0.305 114 V C -0.419 175.968 176.094 0.489 0.000 1.043 114 V CA -0.576 61.886 62.300 0.269 0.000 0.888 114 V CB 1.793 33.769 31.823 0.256 0.000 0.995 114 V HN 0.597 nan 8.190 nan 0.000 0.429 115 V N 3.116 123.332 119.914 0.503 0.000 2.638 115 V HA 1.015 5.145 4.120 0.017 0.000 0.306 115 V C 0.475 177.033 176.094 0.773 0.000 1.052 115 V CA 0.534 63.249 62.300 0.693 0.000 0.885 115 V CB 1.310 33.624 31.823 0.818 0.000 0.999 115 V HN 1.173 nan 8.190 nan 0.000 0.424 116 G N 3.143 112.397 108.800 0.757 0.000 2.565 116 G HA2 0.646 4.616 3.960 0.017 0.000 0.142 116 G HA3 0.646 4.616 3.960 0.017 0.000 0.142 116 G C -1.051 174.230 174.900 0.634 0.000 1.181 116 G CA 0.363 45.893 45.100 0.717 0.000 1.066 116 G HN 1.423 nan 8.290 nan 0.000 0.530 117 V N -2.791 117.427 119.914 0.506 0.000 3.130 117 V HA 1.021 5.152 4.120 0.017 0.000 0.310 117 V C -0.267 176.115 176.094 0.480 0.000 1.158 117 V CA -0.349 62.225 62.300 0.456 0.000 1.029 117 V CB 1.202 33.223 31.823 0.329 0.000 1.057 117 V HN 2.439 nan 8.190 nan 0.000 0.436 118 A N 1.032 124.116 122.820 0.439 0.000 2.572 118 A HA 0.907 5.238 4.320 0.017 0.000 0.295 118 A C -0.095 177.748 177.584 0.433 0.000 1.072 118 A CA -0.070 52.232 52.037 0.443 0.000 0.691 118 A CB 1.501 20.665 19.000 0.274 0.000 1.291 118 A HN 2.004 nan 8.150 nan 0.000 0.404 119 T N -0.906 113.905 114.554 0.429 0.000 2.726 119 T HA 0.481 4.841 4.350 0.017 0.000 0.294 119 T C 1.426 176.229 174.700 0.172 0.000 1.013 119 T CA 0.336 62.643 62.100 0.345 0.000 0.996 119 T CB 0.815 69.857 68.868 0.291 0.000 1.016 119 T HN 1.782 nan 8.240 nan 0.000 0.529 120 A N 0.297 123.173 122.820 0.093 0.000 2.070 120 A HA -0.038 4.292 4.320 0.017 0.000 0.220 120 A C 1.903 179.451 177.584 -0.060 0.000 1.159 120 A CA 1.393 53.348 52.037 -0.138 0.000 0.656 120 A CB -0.728 18.222 19.000 -0.083 0.000 0.800 120 A HN 0.887 nan 8.150 nan 0.000 0.453 121 D N -0.022 120.390 120.400 0.020 0.000 2.349 121 D HA 0.239 4.889 4.640 0.017 0.000 0.215 121 D C 0.922 177.232 176.300 0.016 0.000 1.016 121 D CA 0.724 54.735 54.000 0.018 0.000 0.870 121 D CB -0.177 40.650 40.800 0.044 0.000 0.917 121 D HN 0.420 nan 8.370 nan 0.000 0.524 122 A N 2.731 125.568 122.820 0.028 0.000 2.540 122 A HA 0.255 4.585 4.320 0.017 0.000 0.239 122 A C -2.075 175.509 177.584 0.000 0.000 1.061 122 A CA -0.691 51.359 52.037 0.022 0.000 0.758 122 A CB -0.085 18.946 19.000 0.053 0.000 0.991 122 A HN -0.050 nan 8.150 nan 0.000 0.502 123 P HA 0.249 nan 4.420 nan 0.000 0.275 123 P C 0.004 177.305 177.300 0.001 0.000 1.228 123 P CA -0.130 62.968 63.100 -0.002 0.000 0.786 123 P CB 0.709 32.407 31.700 -0.003 0.000 0.927 124 L N 0.484 121.713 121.223 0.009 0.000 2.728 124 L HA 0.249 4.600 4.340 0.017 0.000 0.238 124 L C 0.935 177.844 176.870 0.066 0.000 1.143 124 L CA 0.142 54.984 54.840 0.003 0.000 0.937 124 L CB -0.238 41.799 42.059 -0.037 0.000 1.225 124 L HN 0.561 nan 8.230 nan 0.000 0.507 125 H N -0.723 118.324 119.070 -0.039 0.000 3.046 125 H HA 0.437 5.003 4.556 0.017 0.000 0.361 125 H C -1.810 173.500 175.328 -0.030 0.000 1.235 125 H CA -0.178 55.852 56.048 -0.031 0.000 1.146 125 H CB 2.630 32.373 29.762 -0.031 0.000 1.859 125 H HN -0.114 nan 8.280 nan 0.000 0.548 126 S N 2.374 117.578 115.700 -0.828 0.000 2.564 126 S HA 0.461 4.941 4.470 0.017 0.000 0.274 126 S C -0.643 173.477 174.600 -0.799 0.000 1.124 126 S CA -0.262 57.563 58.200 -0.623 0.000 0.869 126 S CB 1.257 64.277 63.200 -0.299 0.000 1.105 126 S HN 0.636 nan 8.310 nan 0.000 0.472 127 V N 2.059 121.741 119.914 -0.387 0.000 3.003 127 V HA 0.885 5.015 4.120 0.017 0.000 0.305 127 V C 0.971 176.921 176.094 -0.241 0.000 1.078 127 V CA 0.692 62.860 62.300 -0.220 0.000 1.083 127 V CB -0.106 31.663 31.823 -0.089 0.000 1.039 127 V HN 2.088 nan 8.190 nan 0.000 0.481 128 G N 1.922 110.554 108.800 -0.280 0.000 2.855 128 G HA2 -0.195 3.776 3.960 0.017 0.000 0.352 128 G HA3 -0.195 3.776 3.960 0.017 0.000 0.352 128 G C -1.120 173.581 174.900 -0.331 0.000 1.415 128 G CA 0.186 45.071 45.100 -0.360 0.000 0.871 128 G HN 1.476 nan 8.290 nan 0.000 0.543 129 Y N 0.542 120.746 120.300 -0.159 0.000 2.369 129 Y HA 0.732 5.292 4.550 0.016 0.000 0.337 129 Y C 1.023 176.510 175.900 -0.687 0.000 0.961 129 Y CA -0.248 57.693 58.100 -0.266 0.000 1.186 129 Y CB 1.799 40.224 38.460 -0.059 0.000 1.139 129 Y HN 0.868 nan 8.280 nan 0.000 0.494 130 T N 0.214 114.426 114.554 -0.571 0.000 2.731 130 T HA 0.340 4.701 4.350 0.017 0.000 0.300 130 T C -0.489 174.000 174.700 -0.352 0.000 1.283 130 T CA -0.700 61.050 62.100 -0.583 0.000 1.005 130 T CB 1.135 69.842 68.868 -0.268 0.000 1.420 130 T HN 0.488 nan 8.240 nan 0.000 0.503 131 T N 2.645 117.070 114.554 -0.215 0.000 4.098 131 T HA 0.245 4.605 4.350 0.017 0.000 0.291 131 T C 1.556 176.189 174.700 -0.112 0.000 1.440 131 T CA -0.402 61.600 62.100 -0.162 0.000 1.164 131 T CB -0.289 68.296 68.868 -0.473 0.000 1.313 131 T HN 0.422 nan 8.240 nan 0.000 0.951 132 L N 3.321 124.510 121.223 -0.056 0.000 2.013 132 L HA 0.051 4.401 4.340 0.017 0.000 0.212 132 L C 0.956 177.830 176.870 0.007 0.000 1.073 132 L CA 1.559 56.376 54.840 -0.038 0.000 0.753 132 L CB -0.389 41.653 42.059 -0.029 0.000 0.890 132 L HN 0.425 nan 8.230 nan 0.000 0.432 133 V N 1.410 121.367 119.914 0.071 0.000 2.415 133 V HA 0.448 4.578 4.120 0.017 0.000 0.267 133 V C 1.268 177.443 176.094 0.135 0.000 1.042 133 V CA 0.630 63.008 62.300 0.130 0.000 1.000 133 V CB -0.238 31.721 31.823 0.227 0.000 1.015 133 V HN 0.718 nan 8.190 nan 0.000 0.478 134 G N 4.924 113.771 108.800 0.079 0.000 2.201 134 G HA2 -0.225 3.746 3.960 0.017 0.000 0.212 134 G HA3 -0.225 3.746 3.960 0.017 0.000 0.212 134 G C 0.693 175.607 174.900 0.023 0.000 0.994 134 G CA 0.087 45.243 45.100 0.094 0.000 0.644 134 G HN 0.587 nan 8.290 nan 0.000 0.508 135 N N 1.510 120.193 118.700 -0.028 0.000 2.515 135 N HA 0.164 4.914 4.740 0.017 0.000 0.191 135 N C 0.629 176.088 175.510 -0.086 0.000 1.182 135 N CA 1.123 54.141 53.050 -0.053 0.000 0.879 135 N CB -0.085 38.363 38.487 -0.066 0.000 0.984 135 N HN 0.948 nan 8.380 nan 0.000 0.453 136 N N -3.271 115.339 118.700 -0.149 0.000 3.106 136 N HA 0.093 4.843 4.740 0.017 0.000 0.253 136 N C -0.082 175.253 175.510 -0.291 0.000 1.506 136 N CA -0.653 52.307 53.050 -0.151 0.000 0.876 136 N CB 0.415 38.850 38.487 -0.086 0.000 1.452 136 N HN -0.223 nan 8.380 nan 0.000 0.542 137 H N -1.057 117.834 119.070 -0.299 0.000 2.555 137 H HA 0.204 4.768 4.556 0.013 0.000 0.269 137 H C 0.064 175.220 175.328 -0.286 0.000 0.988 137 H CA 1.060 56.903 56.048 -0.343 0.000 1.178 137 H CB 0.423 30.091 29.762 -0.156 0.000 1.373 137 H HN 0.453 nan 8.280 nan 0.000 0.588 138 E N -0.332 119.735 120.200 -0.222 0.000 2.481 138 E HA 0.129 4.489 4.350 0.017 0.000 0.198 138 E C -0.075 176.409 176.600 -0.194 0.000 1.027 138 E CA 0.136 56.463 56.400 -0.122 0.000 0.900 138 E CB 0.493 30.207 29.700 0.023 0.000 0.993 138 E HN 0.388 nan 8.360 nan 0.000 0.482 139 S N -0.688 114.703 115.700 -0.514 0.000 2.556 139 S HA 0.617 5.097 4.470 0.017 0.000 0.271 139 S C -1.231 173.155 174.600 -0.357 0.000 1.135 139 S CA -0.986 57.117 58.200 -0.162 0.000 0.858 139 S CB 1.407 64.630 63.200 0.038 0.000 1.114 139 S HN 0.162 nan 8.310 nan 0.000 0.468 140 W N 0.915 122.172 121.300 -0.072 0.000 2.756 140 W HA 0.585 5.257 4.660 0.021 0.000 0.333 140 W C -0.142 176.331 176.519 -0.077 0.000 1.025 140 W CA -0.973 56.110 57.345 -0.437 0.000 1.246 140 W CB 2.265 31.042 29.460 -1.138 0.000 1.358 140 W HN 1.143 nan 8.180 nan 0.000 0.444 141 G N 1.580 110.628 108.800 0.415 0.000 2.571 141 G HA2 0.511 4.481 3.960 0.017 0.000 0.304 141 G HA3 0.511 4.481 3.960 0.017 0.000 0.304 141 G C -2.476 172.894 174.900 0.783 0.000 1.314 141 G CA -0.558 44.907 45.100 0.609 0.000 0.975 141 G HN 0.348 nan 8.290 nan 0.000 0.485 142 W N 2.924 124.472 121.300 0.413 0.000 2.329 142 W HA 0.489 5.161 4.660 0.020 0.000 0.312 142 W C -0.736 175.866 176.519 0.138 0.000 1.054 142 W CA -1.756 55.682 57.345 0.155 0.000 1.245 142 W CB 1.445 30.746 29.460 -0.264 0.000 1.255 142 W HN 0.398 nan 8.180 nan 0.000 0.436 143 D N 5.667 126.198 120.400 0.219 0.000 2.339 143 D HA 0.030 4.680 4.640 0.017 0.000 0.256 143 D C 1.113 177.140 176.300 -0.455 0.000 1.214 143 D CA 0.177 54.161 54.000 -0.027 0.000 0.877 143 D CB 1.069 41.992 40.800 0.203 0.000 1.111 143 D HN 0.594 nan 8.370 nan 0.000 0.478 144 L N 3.218 124.055 121.223 -0.644 0.000 2.179 144 L HA 0.050 4.401 4.340 0.017 0.000 0.208 144 L C 2.397 178.948 176.870 -0.532 0.000 1.096 144 L CA 0.897 55.195 54.840 -0.903 0.000 0.779 144 L CB -0.212 41.346 42.059 -0.834 0.000 0.922 144 L HN 0.462 nan 8.230 nan 0.000 0.443 145 G N -0.016 108.556 108.800 -0.380 0.000 2.396 145 G HA2 -0.161 3.809 3.960 0.017 0.000 0.214 145 G HA3 -0.161 3.809 3.960 0.017 0.000 0.214 145 G C 1.747 176.552 174.900 -0.159 0.000 1.166 145 G CA 0.097 45.038 45.100 -0.265 0.000 0.793 145 G HN 0.236 nan 8.290 nan 0.000 0.533 146 R N -0.024 120.412 120.500 -0.106 0.000 2.236 146 R HA 0.055 4.405 4.340 0.017 0.000 0.208 146 R C 0.276 176.595 176.300 0.031 0.000 1.036 146 R CA 0.339 56.433 56.100 -0.011 0.000 1.001 146 R CB -0.001 30.345 30.300 0.076 0.000 0.896 146 R HN 0.182 nan 8.270 nan 0.000 0.464 147 N N 1.432 120.150 118.700 0.031 0.000 2.738 147 N HA -0.163 4.587 4.740 0.017 0.000 0.249 147 N C -1.141 174.512 175.510 0.239 0.000 1.047 147 N CA 1.041 54.213 53.050 0.203 0.000 0.707 147 N CB -0.523 38.040 38.487 0.126 0.000 0.937 147 N HN 0.159 nan 8.380 nan 0.000 0.545 148 R N 0.027 120.697 120.500 0.283 0.000 2.673 148 R HA 0.524 4.874 4.340 0.017 0.000 0.281 148 R C 0.159 176.605 176.300 0.242 0.000 0.991 148 R CA -0.651 55.539 56.100 0.150 0.000 0.896 148 R CB 1.377 31.680 30.300 0.004 0.000 1.201 148 R HN 0.093 nan 8.270 nan 0.000 0.457 149 L N 2.879 124.109 121.223 0.011 0.000 2.307 149 L HA 0.505 4.855 4.340 0.017 0.000 0.282 149 L C -0.719 176.136 176.870 -0.026 0.000 1.051 149 L CA -0.633 54.262 54.840 0.092 0.000 0.804 149 L CB 0.585 42.500 42.059 -0.240 0.000 1.197 149 L HN 0.440 nan 8.230 nan 0.000 0.431 150 Y N 0.831 121.404 120.300 0.454 0.000 2.406 150 Y HA 0.486 5.046 4.550 0.016 0.000 0.340 150 Y C -0.421 175.678 175.900 0.332 0.000 0.975 150 Y CA -0.753 57.537 58.100 0.316 0.000 1.056 150 Y CB 1.809 40.395 38.460 0.209 0.000 1.210 150 Y HN 0.488 nan 8.280 nan 0.000 0.448 151 H N 2.189 121.382 119.070 0.204 0.000 3.042 151 H HA 0.288 4.856 4.556 0.022 0.000 0.345 151 H C -0.865 174.402 175.328 -0.102 0.000 1.052 151 H CA -1.272 54.699 56.048 -0.129 0.000 1.311 151 H CB 1.294 30.918 29.762 -0.231 0.000 1.810 151 H HN 0.594 nan 8.280 nan 0.000 0.505 152 D N 2.856 122.811 120.400 -0.741 0.000 2.689 152 D HA -0.133 4.517 4.640 0.017 0.000 0.237 152 D C 1.261 177.482 176.300 -0.132 0.000 1.148 152 D CA 1.403 55.146 54.000 -0.427 0.000 0.656 152 D CB -0.937 39.593 40.800 -0.450 0.000 1.050 152 D HN 0.910 nan 8.370 nan 0.000 0.426 153 G N 0.317 109.102 108.800 -0.027 0.000 2.509 153 G HA2 -0.236 3.734 3.960 0.017 0.000 0.218 153 G HA3 -0.236 3.734 3.960 0.017 0.000 0.218 153 G C 1.492 176.437 174.900 0.075 0.000 1.124 153 G CA 0.573 45.746 45.100 0.120 0.000 0.776 153 G HN 0.278 nan 8.290 nan 0.000 0.547 154 K N 0.614 121.023 120.400 0.015 0.000 2.432 154 K HA 0.079 4.410 4.320 0.017 0.000 0.196 154 K C 1.184 177.791 176.600 0.011 0.000 1.038 154 K CA 0.351 56.645 56.287 0.011 0.000 0.986 154 K CB 0.108 32.602 32.500 -0.011 0.000 0.782 154 K HN 0.269 nan 8.250 nan 0.000 0.485 155 N N 0.047 118.750 118.700 0.005 0.000 2.257 155 N HA 0.011 4.762 4.740 0.017 0.000 0.200 155 N C -0.113 175.410 175.510 0.021 0.000 1.163 155 N CA 0.187 53.242 53.050 0.008 0.000 0.891 155 N CB 0.892 39.377 38.487 -0.003 0.000 1.067 155 N HN 0.086 nan 8.380 nan 0.000 0.497 156 Q N 1.012 120.828 119.800 0.028 0.000 2.377 156 Q HA 0.495 4.845 4.340 0.017 0.000 0.271 156 Q C -2.504 173.526 176.000 0.051 0.000 1.077 156 Q CA -1.737 54.090 55.803 0.041 0.000 0.820 156 Q CB 1.832 30.598 28.738 0.048 0.000 1.347 156 Q HN 0.044 nan 8.270 nan 0.000 0.444 157 P HA 0.053 nan 4.420 nan 0.000 0.272 157 P C -0.198 177.089 177.300 -0.022 0.000 1.223 157 P CA -0.113 62.999 63.100 0.021 0.000 0.784 157 P CB 0.675 32.383 31.700 0.012 0.000 0.923 158 S N 1.250 116.886 115.700 -0.107 0.000 2.624 158 S HA 0.382 4.862 4.470 0.017 0.000 0.263 158 S C -0.077 174.409 174.600 -0.190 0.000 1.287 158 S CA -0.398 57.609 58.200 -0.321 0.000 0.990 158 S CB 0.734 63.479 63.200 -0.758 0.000 0.950 158 S HN 0.480 nan 8.310 nan 0.000 0.561 159 K N 0.089 120.369 120.400 -0.199 0.000 2.371 159 K HA 0.409 4.739 4.320 0.017 0.000 0.251 159 K C -0.901 175.636 176.600 -0.106 0.000 0.934 159 K CA -0.503 55.712 56.287 -0.120 0.000 0.798 159 K CB 1.832 34.267 32.500 -0.109 0.000 1.204 159 K HN 0.729 nan 8.250 nan 0.000 0.427 160 T N 2.560 117.068 114.554 -0.077 0.000 2.928 160 T HA 0.063 4.423 4.350 0.017 0.000 0.305 160 T C -1.093 173.567 174.700 -0.066 0.000 1.035 160 T CA 0.579 62.640 62.100 -0.066 0.000 1.145 160 T CB -0.023 68.793 68.868 -0.087 0.000 0.963 160 T HN 0.393 nan 8.240 nan 0.000 0.545 161 Y N 4.775 124.931 120.300 -0.240 0.000 2.442 161 Y HA 0.358 4.919 4.550 0.019 0.000 0.330 161 Y C -2.606 173.037 175.900 -0.427 0.000 1.100 161 Y CA -2.432 55.413 58.100 -0.425 0.000 1.034 161 Y CB 1.925 40.030 38.460 -0.592 0.000 1.285 161 Y HN 0.412 nan 8.280 nan 0.000 0.440 162 P HA 0.083 nan 4.420 nan 0.000 0.269 162 P C -0.067 176.633 177.300 -1.001 0.000 1.209 162 P CA 0.545 62.696 63.100 -1.581 0.000 0.776 162 P CB 1.288 31.907 31.700 -1.802 0.000 0.876 163 A N 3.130 125.597 122.820 -0.588 0.000 2.070 163 A HA -0.164 4.166 4.320 0.017 0.000 0.220 163 A C 1.703 179.184 177.584 -0.170 0.000 1.159 163 A CA 1.192 53.085 52.037 -0.241 0.000 0.656 163 A CB -1.575 17.384 19.000 -0.069 0.000 0.800 163 A HN 0.670 nan 8.150 nan 0.000 0.453 164 F N -0.955 118.943 119.950 -0.087 0.000 2.604 164 F HA 0.302 4.839 4.527 0.016 0.000 0.298 164 F C 0.372 176.096 175.800 -0.127 0.000 1.131 164 F CA -0.423 57.496 58.000 -0.135 0.000 1.457 164 F CB -0.725 38.084 39.000 -0.317 0.000 1.095 164 F HN -0.074 nan 8.300 nan 0.000 0.574 165 L N 2.069 123.100 121.223 -0.320 0.000 2.462 165 L HA 0.276 4.626 4.340 0.017 0.000 0.272 165 L C 1.034 177.880 176.870 -0.040 0.000 1.166 165 L CA 0.370 55.130 54.840 -0.132 0.000 0.880 165 L CB -0.041 41.882 42.059 -0.227 0.000 1.142 165 L HN 0.426 nan 8.230 nan 0.000 0.473 166 E N 6.488 126.698 120.200 0.016 0.000 2.410 166 E HA 0.091 4.452 4.350 0.017 0.000 0.255 166 E C -1.762 174.836 176.600 -0.004 0.000 1.194 166 E CA -0.910 55.495 56.400 0.009 0.000 0.955 166 E CB -0.624 29.088 29.700 0.020 0.000 0.988 166 E HN 0.576 nan 8.360 nan 0.000 0.461 167 P HA -0.067 nan 4.420 nan 0.000 0.215 167 P C 1.042 178.340 177.300 -0.003 0.000 1.157 167 P CA 1.804 64.900 63.100 -0.007 0.000 0.859 167 P CB -0.279 31.419 31.700 -0.003 0.000 0.786 168 D N -0.184 120.217 120.400 0.001 0.000 2.349 168 D HA -0.010 4.640 4.640 0.017 0.000 0.224 168 D C 0.818 177.122 176.300 0.006 0.000 1.029 168 D CA -0.124 53.878 54.000 0.003 0.000 0.879 168 D CB -0.497 40.304 40.800 0.003 0.000 0.906 168 D HN 0.319 nan 8.370 nan 0.000 0.528 169 E N -0.058 120.149 120.200 0.011 0.000 2.338 169 E HA 0.457 4.817 4.350 0.017 0.000 0.272 169 E C 0.348 176.971 176.600 0.039 0.000 1.029 169 E CA 0.055 56.471 56.400 0.027 0.000 0.872 169 E CB 0.914 30.637 29.700 0.038 0.000 1.015 169 E HN 0.394 nan 8.360 nan 0.000 0.417 170 T N 2.956 117.537 114.554 0.046 0.000 2.882 170 T HA 0.385 4.745 4.350 0.017 0.000 0.287 170 T C -0.933 173.839 174.700 0.120 0.000 0.992 170 T CA -0.400 61.728 62.100 0.046 0.000 1.076 170 T CB 0.276 69.143 68.868 -0.000 0.000 0.961 170 T HN 0.378 nan 8.240 nan 0.000 0.490 171 F N 3.876 123.799 119.950 -0.045 0.000 2.539 171 F HA 0.595 5.134 4.527 0.019 0.000 0.328 171 F C -1.045 174.719 175.800 -0.059 0.000 1.148 171 F CA -1.442 56.538 58.000 -0.032 0.000 0.940 171 F CB 1.072 40.048 39.000 -0.040 0.000 1.194 171 F HN 0.463 nan 8.300 nan 0.000 0.438 172 I N 6.995 127.225 120.570 -0.566 0.000 2.312 172 I HA 0.236 4.416 4.170 0.017 0.000 0.291 172 I C -0.473 175.316 176.117 -0.547 0.000 1.031 172 I CA -0.773 60.271 61.300 -0.427 0.000 1.293 172 I CB 1.123 38.943 38.000 -0.299 0.000 1.403 172 I HN 0.251 nan 8.210 nan 0.000 0.484 173 V N 9.284 129.008 119.914 -0.318 0.000 2.470 173 V HA 0.164 4.294 4.120 0.017 0.000 0.276 173 V C -1.529 174.478 176.094 -0.145 0.000 1.040 173 V CA -1.242 60.919 62.300 -0.233 0.000 1.008 173 V CB 0.102 31.680 31.823 -0.409 0.000 0.990 173 V HN 0.630 nan 8.190 nan 0.000 0.477 174 P HA 0.196 nan 4.420 nan 0.000 0.274 174 P C 0.280 177.668 177.300 0.146 0.000 1.260 174 P CA -0.367 62.753 63.100 0.032 0.000 0.793 174 P CB 0.973 32.712 31.700 0.065 0.000 1.048 175 D N -1.233 119.231 120.400 0.108 0.000 2.149 175 D HA -0.067 4.583 4.640 0.017 0.000 0.198 175 D C 0.730 177.152 176.300 0.204 0.000 0.990 175 D CA 1.599 55.681 54.000 0.136 0.000 0.839 175 D CB -0.061 40.789 40.800 0.084 0.000 0.948 175 D HN 0.186 nan 8.370 nan 0.000 0.460 176 S N -1.434 114.387 115.700 0.202 0.000 2.536 176 S HA 0.637 5.117 4.470 0.017 0.000 0.298 176 S C -1.020 173.748 174.600 0.279 0.000 1.083 176 S CA -0.866 57.420 58.200 0.143 0.000 0.995 176 S CB 0.744 64.000 63.200 0.093 0.000 1.058 176 S HN 0.125 nan 8.310 nan 0.000 0.488 177 F N 1.096 121.166 119.950 0.199 0.000 2.877 177 F HA 0.695 5.231 4.527 0.015 0.000 0.319 177 F C -2.274 173.665 175.800 0.232 0.000 1.174 177 F CA -1.383 56.753 58.000 0.227 0.000 0.903 177 F CB 0.666 39.845 39.000 0.298 0.000 1.357 177 F HN 0.374 nan 8.300 nan 0.000 0.472 178 L N 1.971 123.460 121.223 0.443 0.000 2.342 178 L HA 0.848 5.198 4.340 0.017 0.000 0.271 178 L C -1.075 175.937 176.870 0.237 0.000 1.008 178 L CA -1.445 53.507 54.840 0.185 0.000 0.818 178 L CB 2.006 44.119 42.059 0.091 0.000 1.296 178 L HN 0.544 nan 8.230 nan 0.000 0.427 179 V N 1.393 121.181 119.914 -0.210 0.000 2.448 179 V HA 0.699 4.829 4.120 0.017 0.000 0.295 179 V C -0.062 175.538 176.094 -0.823 0.000 1.025 179 V CA -0.519 61.443 62.300 -0.563 0.000 0.859 179 V CB 1.614 32.903 31.823 -0.890 0.000 0.988 179 V HN 0.840 nan 8.190 nan 0.000 0.431 180 A N 5.347 127.788 122.820 -0.631 0.000 2.285 180 A HA 0.802 5.132 4.320 0.017 0.000 0.310 180 A C -1.070 176.271 177.584 -0.405 0.000 1.266 180 A CA -0.430 51.337 52.037 -0.451 0.000 0.832 180 A CB 0.874 19.744 19.000 -0.217 0.000 1.163 180 A HN 0.835 nan 8.150 nan 0.000 0.499 181 L N 2.604 123.622 121.223 -0.341 0.000 2.280 181 L HA 0.534 4.885 4.340 0.017 0.000 0.287 181 L C -0.895 175.937 176.870 -0.065 0.000 1.023 181 L CA -0.099 54.649 54.840 -0.154 0.000 0.819 181 L CB 1.344 43.418 42.059 0.024 0.000 1.212 181 L HN 0.586 nan 8.230 nan 0.000 0.420 182 D N 5.252 125.607 120.400 -0.074 0.000 2.454 182 D HA 0.178 4.828 4.640 0.017 0.000 0.225 182 D C 0.728 177.013 176.300 -0.025 0.000 1.081 182 D CA -0.334 53.636 54.000 -0.051 0.000 0.864 182 D CB 1.134 41.891 40.800 -0.071 0.000 1.040 182 D HN 0.508 nan 8.370 nan 0.000 0.517 183 M N 1.905 121.522 119.600 0.028 0.000 2.419 183 M HA -0.038 4.452 4.480 0.017 0.000 0.264 183 M C 0.899 177.203 176.300 0.007 0.000 1.082 183 M CA 0.639 55.956 55.300 0.029 0.000 1.119 183 M CB -0.207 32.452 32.600 0.097 0.000 1.398 183 M HN 0.340 nan 8.290 nan 0.000 0.453 184 D N 0.587 120.986 120.400 -0.001 0.000 2.091 184 D HA -0.125 4.525 4.640 0.017 0.000 0.199 184 D C 1.467 177.755 176.300 -0.021 0.000 0.980 184 D CA 1.145 55.139 54.000 -0.010 0.000 0.831 184 D CB -0.136 40.653 40.800 -0.019 0.000 0.987 184 D HN 0.290 nan 8.370 nan 0.000 0.460 185 D N -0.165 120.216 120.400 -0.032 0.000 2.224 185 D HA 0.016 4.666 4.640 0.017 0.000 0.205 185 D C 1.126 177.403 176.300 -0.038 0.000 0.965 185 D CA 1.092 55.072 54.000 -0.034 0.000 0.852 185 D CB 0.322 41.097 40.800 -0.041 0.000 0.947 185 D HN 0.292 nan 8.370 nan 0.000 0.494 186 G N 1.630 110.400 108.800 -0.049 0.000 2.248 186 G HA2 -0.208 3.763 3.960 0.017 0.000 0.263 186 G HA3 -0.208 3.763 3.960 0.017 0.000 0.263 186 G C 0.307 175.149 174.900 -0.097 0.000 1.082 186 G CA 0.629 45.684 45.100 -0.074 0.000 0.863 186 G HN 0.460 nan 8.290 nan 0.000 0.495 187 T N -2.826 111.672 114.554 -0.093 0.000 2.916 187 T HA 0.788 5.148 4.350 0.017 0.000 0.292 187 T C -0.747 173.878 174.700 -0.125 0.000 1.055 187 T CA -1.038 61.006 62.100 -0.093 0.000 1.009 187 T CB 2.765 71.596 68.868 -0.061 0.000 1.118 187 T HN 1.230 nan 8.240 nan 0.000 0.497 188 L N 1.686 122.835 121.223 -0.124 0.000 2.381 188 L HA 0.793 5.144 4.340 0.017 0.000 0.274 188 L C -0.713 175.975 176.870 -0.303 0.000 0.988 188 L CA 0.038 54.754 54.840 -0.207 0.000 0.824 188 L CB 1.846 43.849 42.059 -0.094 0.000 1.263 188 L HN 1.004 nan 8.230 nan 0.000 0.410 189 S N 3.264 118.705 115.700 -0.432 0.000 2.704 189 S HA 0.783 5.264 4.470 0.017 0.000 0.296 189 S C -1.254 172.936 174.600 -0.684 0.000 1.138 189 S CA -0.433 57.516 58.200 -0.418 0.000 0.875 189 S CB 1.551 64.684 63.200 -0.113 0.000 1.151 189 S HN 0.336 nan 8.310 nan 0.000 0.500 190 F N 0.490 120.373 119.950 -0.112 0.000 2.576 190 F HA 0.681 5.220 4.527 0.021 0.000 0.313 190 F C -0.737 175.083 175.800 0.034 0.000 1.078 190 F CA -0.798 57.207 58.000 0.007 0.000 0.921 190 F CB 1.202 40.190 39.000 -0.019 0.000 1.232 190 F HN 0.255 nan 8.300 nan 0.000 0.459 191 I N 2.620 123.402 120.570 0.353 0.000 2.436 191 I HA 0.541 4.721 4.170 0.017 0.000 0.289 191 I C -1.062 175.273 176.117 0.363 0.000 1.010 191 I CA -0.635 60.841 61.300 0.293 0.000 1.098 191 I CB 1.927 40.070 38.000 0.239 0.000 1.266 191 I HN 0.202 nan 8.210 nan 0.000 0.434 192 V N 4.839 124.943 119.914 0.316 0.000 2.407 192 V HA 0.321 4.451 4.120 0.017 0.000 0.291 192 V C -0.143 176.109 176.094 0.263 0.000 1.018 192 V CA -0.542 61.969 62.300 0.353 0.000 0.842 192 V CB 1.472 33.552 31.823 0.428 0.000 0.996 192 V HN 0.883 nan 8.190 nan 0.000 0.426 193 D N 4.489 125.025 120.400 0.226 0.000 2.686 193 D HA -0.181 4.469 4.640 0.017 0.000 0.235 193 D C 1.291 177.669 176.300 0.130 0.000 1.160 193 D CA 2.060 56.151 54.000 0.151 0.000 0.645 193 D CB -1.007 39.862 40.800 0.116 0.000 1.039 193 D HN 1.471 nan 8.370 nan 0.000 0.423 194 G N -0.429 108.454 108.800 0.139 0.000 2.184 194 G HA2 -0.369 3.602 3.960 0.017 0.000 0.264 194 G HA3 -0.369 3.602 3.960 0.017 0.000 0.264 194 G C 0.156 175.132 174.900 0.127 0.000 0.975 194 G CA 0.733 45.901 45.100 0.113 0.000 0.642 194 G HN 0.745 nan 8.290 nan 0.000 0.536 195 Q N -0.132 119.761 119.800 0.154 0.000 2.314 195 Q HA 0.594 4.944 4.340 0.017 0.000 0.259 195 Q C -0.282 175.849 176.000 0.219 0.000 0.951 195 Q CA -1.225 54.676 55.803 0.163 0.000 0.909 195 Q CB 0.389 29.209 28.738 0.136 0.000 1.236 195 Q HN 0.371 nan 8.270 nan 0.000 0.444 196 Y N 4.855 125.215 120.300 0.099 0.000 2.569 196 Y HA 0.008 4.565 4.550 0.012 0.000 0.332 196 Y C 0.309 176.306 175.900 0.161 0.000 1.120 196 Y CA 0.365 58.527 58.100 0.104 0.000 1.416 196 Y CB 0.658 39.157 38.460 0.066 0.000 1.210 196 Y HN 0.732 nan 8.280 nan 0.000 0.528 197 M N 5.281 124.734 119.600 -0.244 0.000 2.495 197 M HA 0.235 4.725 4.480 0.017 0.000 0.237 197 M C 0.819 176.885 176.300 -0.389 0.000 1.131 197 M CA 0.805 55.962 55.300 -0.238 0.000 1.032 197 M CB -1.277 31.081 32.600 -0.403 0.000 1.513 197 M HN 0.900 nan 8.290 nan 0.000 0.488 198 G N 0.316 108.572 108.800 -0.906 0.000 2.662 198 G HA2 -0.112 3.858 3.960 0.017 0.000 0.686 198 G HA3 -0.112 3.858 3.960 0.017 0.000 0.686 198 G C -0.724 173.903 174.900 -0.455 0.000 1.271 198 G CA -1.071 43.571 45.100 -0.765 0.000 0.816 198 G HN 0.078 nan 8.290 nan 0.000 0.608 199 V N 1.309 121.083 119.914 -0.233 0.000 2.540 199 V HA 0.375 4.505 4.120 0.017 0.000 0.297 199 V C 1.709 177.689 176.094 -0.190 0.000 1.024 199 V CA 1.496 63.711 62.300 -0.142 0.000 1.105 199 V CB 0.583 32.360 31.823 -0.078 0.000 0.938 199 V HN 1.886 nan 8.190 nan 0.000 0.482 200 A N 4.867 127.462 122.820 -0.376 0.000 1.924 200 A HA 0.421 4.751 4.320 0.017 0.000 0.211 200 A C 0.435 177.524 177.584 -0.824 0.000 1.198 200 A CA 0.700 52.239 52.037 -0.830 0.000 0.657 200 A CB 0.163 18.479 19.000 -1.139 0.000 0.852 200 A HN 0.597 nan 8.150 nan 0.000 0.454 201 F N -1.163 118.682 119.950 -0.175 0.000 2.599 201 F HA 0.668 5.201 4.527 0.009 0.000 0.311 201 F C 0.345 176.064 175.800 -0.136 0.000 1.076 201 F CA -0.738 57.197 58.000 -0.107 0.000 0.937 201 F CB 1.837 40.783 39.000 -0.089 0.000 1.282 201 F HN -0.051 nan 8.300 nan 0.000 0.460 202 R N -0.492 120.073 120.500 0.108 0.000 2.930 202 R HA 0.710 5.060 4.340 0.017 0.000 0.257 202 R C 0.055 176.360 176.300 0.008 0.000 1.107 202 R CA -0.678 55.433 56.100 0.019 0.000 0.999 202 R CB 1.822 32.134 30.300 0.020 0.000 1.209 202 R HN 0.894 nan 8.270 nan 0.000 0.486 203 G N 0.402 109.192 108.800 -0.017 0.000 2.130 203 G HA2 -0.196 3.774 3.960 0.017 0.000 0.216 203 G HA3 -0.196 3.774 3.960 0.017 0.000 0.216 203 G C 0.224 175.094 174.900 -0.051 0.000 0.999 203 G CA -0.131 44.971 45.100 0.004 0.000 0.686 203 G HN 0.416 nan 8.290 nan 0.000 0.515 204 L N -0.399 120.742 121.223 -0.136 0.000 2.640 204 L HA 0.284 4.635 4.340 0.017 0.000 0.230 204 L C 1.565 178.363 176.870 -0.120 0.000 1.123 204 L CA -0.195 54.506 54.840 -0.232 0.000 0.900 204 L CB 0.055 41.877 42.059 -0.395 0.000 1.146 204 L HN 0.113 nan 8.230 nan 0.000 0.484 205 K N 0.659 121.025 120.400 -0.057 0.000 2.469 205 K HA 0.159 4.489 4.320 0.017 0.000 0.274 205 K C 1.259 177.857 176.600 -0.005 0.000 0.983 205 K CA 0.831 57.103 56.287 -0.025 0.000 0.974 205 K CB 0.339 32.834 32.500 -0.008 0.000 0.913 205 K HN 0.211 nan 8.250 nan 0.000 0.493 206 G N 1.727 110.529 108.800 0.004 0.000 2.189 206 G HA2 -0.325 3.645 3.960 0.017 0.000 0.267 206 G HA3 -0.325 3.645 3.960 0.017 0.000 0.267 206 G C -0.056 174.858 174.900 0.024 0.000 0.975 206 G CA 0.764 45.875 45.100 0.018 0.000 0.644 206 G HN 0.550 nan 8.290 nan 0.000 0.537 207 K N -0.507 119.898 120.400 0.009 0.000 2.419 207 K HA 0.677 5.007 4.320 0.017 0.000 0.246 207 K C 0.081 176.685 176.600 0.007 0.000 1.037 207 K CA -0.739 55.562 56.287 0.024 0.000 0.982 207 K CB 1.042 33.548 32.500 0.011 0.000 1.283 207 K HN 0.066 nan 8.250 nan 0.000 0.500 208 K N 1.737 122.150 120.400 0.022 0.000 2.604 208 K HA 0.323 4.653 4.320 0.017 0.000 0.247 208 K C -1.609 174.963 176.600 -0.046 0.000 0.956 208 K CA -0.265 55.996 56.287 -0.044 0.000 0.896 208 K CB 0.491 32.977 32.500 -0.024 0.000 1.131 208 K HN 0.435 nan 8.250 nan 0.000 0.440 209 L N 4.568 125.713 121.223 -0.130 0.000 2.346 209 L HA 0.522 4.872 4.340 0.017 0.000 0.276 209 L C -1.092 175.702 176.870 -0.127 0.000 1.006 209 L CA -1.125 53.713 54.840 -0.003 0.000 0.817 209 L CB 1.417 43.479 42.059 0.005 0.000 1.272 209 L HN 0.554 nan 8.230 nan 0.000 0.421 210 Y N 1.888 122.213 120.300 0.042 0.000 2.429 210 Y HA 0.421 4.982 4.550 0.017 0.000 0.342 210 Y C -2.160 173.781 175.900 0.069 0.000 1.004 210 Y CA -2.519 55.554 58.100 -0.045 0.000 1.075 210 Y CB 1.654 40.087 38.460 -0.045 0.000 1.214 210 Y HN 0.377 nan 8.280 nan 0.000 0.455 211 P HA 0.072 nan 4.420 nan 0.000 0.266 211 P C -1.028 176.473 177.300 0.334 0.000 1.195 211 P CA 0.154 63.282 63.100 0.046 0.000 0.768 211 P CB 1.018 32.282 31.700 -0.727 0.000 0.838 212 V N 3.494 123.709 119.914 0.502 0.000 3.147 212 V HA 0.560 4.690 4.120 0.017 0.000 0.299 212 V C -1.328 175.078 176.094 0.521 0.000 1.302 212 V CA -0.695 61.882 62.300 0.462 0.000 1.015 212 V CB 2.649 34.665 31.823 0.321 0.000 1.086 212 V HN 0.212 nan 8.190 nan 0.000 0.437 213 V N 3.471 123.597 119.914 0.354 0.000 3.049 213 V HA 0.822 4.952 4.120 0.017 0.000 0.309 213 V C -0.463 175.759 176.094 0.215 0.000 1.148 213 V CA -0.083 62.447 62.300 0.383 0.000 0.990 213 V CB 2.735 34.778 31.823 0.366 0.000 1.039 213 V HN 1.137 nan 8.190 nan 0.000 0.430 214 S N 2.252 118.135 115.700 0.304 0.000 2.513 214 S HA 0.971 5.451 4.470 0.017 0.000 0.299 214 S C -0.622 174.201 174.600 0.372 0.000 1.087 214 S CA -0.240 58.095 58.200 0.224 0.000 1.012 214 S CB 2.055 65.351 63.200 0.160 0.000 1.044 214 S HN 1.567 nan 8.310 nan 0.000 0.485 215 A N 1.259 124.255 122.820 0.292 0.000 2.498 215 A HA 0.810 5.140 4.320 0.017 0.000 0.298 215 A C 0.274 178.030 177.584 0.286 0.000 1.075 215 A CA -0.409 51.863 52.037 0.392 0.000 0.714 215 A CB 1.407 20.576 19.000 0.283 0.000 1.299 215 A HN 1.850 nan 8.150 nan 0.000 0.407 216 V N -3.135 116.965 119.914 0.310 0.000 3.398 216 V HA 0.342 4.472 4.120 0.017 0.000 0.298 216 V C 0.228 176.427 176.094 0.175 0.000 1.496 216 V CA -0.281 62.149 62.300 0.215 0.000 1.044 216 V CB -0.476 31.406 31.823 0.097 0.000 0.880 216 V HN 0.805 nan 8.190 nan 0.000 0.443 217 W N 2.325 123.654 121.300 0.047 0.000 2.351 217 W HA 0.693 5.363 4.660 0.017 0.000 0.311 217 W C 0.451 176.951 176.519 -0.031 0.000 1.168 217 W CA -0.067 57.280 57.345 0.003 0.000 1.200 217 W CB 1.840 31.339 29.460 0.066 0.000 1.221 217 W HN 0.321 nan 8.180 nan 0.000 0.519 218 G N 4.767 113.215 108.800 -0.585 0.000 2.361 218 G HA2 0.069 4.039 3.960 0.017 0.000 0.260 218 G HA3 0.069 4.039 3.960 0.017 0.000 0.260 218 G C 0.087 174.711 174.900 -0.459 0.000 1.261 218 G CA 0.219 44.993 45.100 -0.543 0.000 0.897 218 G HN 0.848 nan 8.290 nan 0.000 0.499 219 H N -1.195 117.765 119.070 -0.183 0.000 3.080 219 H HA -0.213 4.354 4.556 0.017 0.000 0.254 219 H C 1.401 176.525 175.328 -0.341 0.000 1.179 219 H CA 0.700 56.517 56.048 -0.385 0.000 1.144 219 H CB -2.428 27.297 29.762 -0.061 0.000 1.261 219 H HN 1.004 nan 8.280 nan 0.000 0.333 220 C N 0.860 120.150 119.300 -0.016 0.000 2.657 220 C HA 0.507 4.977 4.460 0.017 0.000 0.420 220 C C 0.832 175.577 174.990 -0.408 0.000 1.323 220 C CA -0.474 58.542 59.018 -0.004 0.000 1.894 220 C CB 0.581 28.400 27.740 0.131 0.000 2.681 220 C HN 0.422 nan 8.230 nan 0.000 0.613 221 E N 2.279 122.250 120.200 -0.382 0.000 2.224 221 E HA 0.643 5.003 4.350 0.017 0.000 0.265 221 E C -0.984 175.279 176.600 -0.562 0.000 0.878 221 E CA -0.336 55.763 56.400 -0.502 0.000 0.759 221 E CB 1.911 31.476 29.700 -0.225 0.000 1.164 221 E HN 0.699 nan 8.360 nan 0.000 0.414 222 I N 2.486 122.548 120.570 -0.847 0.000 2.466 222 I HA 0.368 4.548 4.170 0.017 0.000 0.289 222 I C -0.254 175.783 176.117 -0.134 0.000 1.026 222 I CA -0.695 60.206 61.300 -0.665 0.000 1.078 222 I CB 1.913 39.226 38.000 -1.146 0.000 1.249 222 I HN 0.241 nan 8.210 nan 0.000 0.429 223 R N 6.996 127.534 120.500 0.064 0.000 2.407 223 R HA 0.679 5.030 4.340 0.017 0.000 0.303 223 R C -0.990 175.423 176.300 0.188 0.000 0.981 223 R CA -0.589 55.617 56.100 0.177 0.000 0.905 223 R CB 1.481 31.836 30.300 0.092 0.000 1.099 223 R HN 0.678 nan 8.270 nan 0.000 0.459 224 M N 4.670 124.279 119.600 0.016 0.000 2.190 224 M HA 0.374 4.865 4.480 0.017 0.000 0.312 224 M C -1.377 174.821 176.300 -0.169 0.000 0.990 224 M CA -0.661 54.524 55.300 -0.191 0.000 0.927 224 M CB 1.412 33.541 32.600 -0.785 0.000 1.571 224 M HN 0.587 nan 8.290 nan 0.000 0.427 225 R N 4.215 124.711 120.500 -0.007 0.000 2.337 225 R HA 0.274 4.624 4.340 0.017 0.000 0.319 225 R C -1.977 174.396 176.300 0.122 0.000 0.954 225 R CA -0.492 55.630 56.100 0.036 0.000 0.840 225 R CB 1.076 31.412 30.300 0.060 0.000 1.164 225 R HN 0.823 nan 8.270 nan 0.000 0.472 226 Y N 5.031 125.319 120.300 -0.020 0.000 2.526 226 Y HA 0.028 4.587 4.550 0.014 0.000 0.330 226 Y C 0.270 176.166 175.900 -0.008 0.000 1.156 226 Y CA 0.406 58.509 58.100 0.004 0.000 1.419 226 Y CB 0.782 39.151 38.460 -0.152 0.000 1.250 226 Y HN 0.669 nan 8.280 nan 0.000 0.540 227 L N 3.991 124.983 121.223 -0.386 0.000 2.347 227 L HA 0.221 4.571 4.340 0.017 0.000 0.196 227 L C 0.207 176.896 176.870 -0.303 0.000 1.072 227 L CA 0.301 55.000 54.840 -0.236 0.000 0.817 227 L CB 0.026 41.979 42.059 -0.176 0.000 1.029 227 L HN 0.585 nan 8.230 nan 0.000 0.478 228 N N -1.621 116.707 118.700 -0.621 0.000 3.348 228 N HA 0.423 5.173 4.740 0.017 0.000 0.233 228 N C -1.289 173.945 175.510 -0.460 0.000 1.440 228 N CA -0.010 52.817 53.050 -0.372 0.000 0.887 228 N CB 2.225 40.599 38.487 -0.189 0.000 1.410 228 N HN 0.058 nan 8.380 nan 0.000 0.502 229 G N 0.133 108.848 108.800 -0.141 0.000 2.659 229 G HA2 0.722 4.692 3.960 0.017 0.000 0.296 229 G HA3 0.722 4.692 3.960 0.017 0.000 0.296 229 G C -1.688 173.102 174.900 -0.182 0.000 1.369 229 G CA -0.338 44.630 45.100 -0.221 0.000 0.937 229 G HN 0.331 nan 8.290 nan 0.000 0.485 230 L N 1.540 122.603 121.223 -0.267 0.000 2.409 230 L HA 0.362 4.712 4.340 0.017 0.000 0.272 230 L C -0.749 176.027 176.870 -0.158 0.000 0.980 230 L CA -0.988 53.754 54.840 -0.163 0.000 0.826 230 L CB 2.150 44.118 42.059 -0.151 0.000 1.268 230 L HN 0.482 nan 8.230 nan 0.000 0.407 231 D N 4.336 124.688 120.400 -0.080 0.000 2.360 231 D HA 0.228 4.878 4.640 0.017 0.000 0.242 231 D C -2.117 174.156 176.300 -0.046 0.000 1.184 231 D CA -0.754 53.220 54.000 -0.044 0.000 0.930 231 D CB 0.756 41.551 40.800 -0.007 0.000 1.161 231 D HN 0.257 nan 8.370 nan 0.000 0.447 232 P HA 0.335 nan 4.420 nan 0.000 0.272 232 P C -0.123 177.162 177.300 -0.024 0.000 1.223 232 P CA 0.349 63.433 63.100 -0.027 0.000 0.784 232 P CB 0.541 32.234 31.700 -0.012 0.000 0.923 233 E N 0.000 120.183 120.200 -0.028 0.000 2.725 233 E HA 0.000 4.360 4.350 0.017 0.000 0.291 233 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 233 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 233 E HN 0.000 nan 8.360 nan 0.000 0.440