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 2bys_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQANLMRLKS DLFNRSXXYP GPTKDDPLTV TLGFTLQDIV KADSSTNEVD DATA SEQUENCE LVYYEQQRWK LNSLMWDPNE YGNITDFRTS AADIWTPDIT AYSSTRPVQV DATA SEQUENCE LSPQIAVVTH DGSVMFIPAQ RLSFMcDPTG VDSEEGATcA VKFGSWVYSG DATA SEQUENCE FEIDLKTDTD QVDLSSYYAS SKYEILSATQ TRQVQHYSCC PEPYIDVNLV DATA SEQUENCE VKFRERR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.596 174.600 -0.007 0.000 1.055 2 S CA 0.000 58.201 58.200 0.002 0.000 1.107 2 S CB 0.000 63.205 63.200 0.008 0.000 0.593 3 Q N 1.309 121.103 119.800 -0.010 0.000 2.050 3 Q HA -0.057 4.276 4.340 -0.011 0.000 0.202 3 Q C 2.188 178.169 176.000 -0.033 0.000 0.980 3 Q CA 1.702 57.493 55.803 -0.020 0.000 0.840 3 Q CB -0.260 28.470 28.738 -0.014 0.000 0.898 3 Q HN 0.589 nan 8.270 nan 0.000 0.424 4 A N 1.470 124.275 122.820 -0.026 0.000 1.865 4 A HA -0.264 4.049 4.320 -0.011 0.000 0.217 4 A C 1.734 179.298 177.584 -0.035 0.000 1.191 4 A CA 1.862 53.881 52.037 -0.029 0.000 0.623 4 A CB -0.803 18.184 19.000 -0.022 0.000 0.826 4 A HN 0.418 nan 8.150 nan 0.000 0.444 5 N N -0.198 118.490 118.700 -0.021 0.000 2.094 5 N HA -0.167 4.567 4.740 -0.011 0.000 0.191 5 N C 1.586 177.065 175.510 -0.051 0.000 1.023 5 N CA 1.633 54.687 53.050 0.006 0.000 0.857 5 N CB -0.641 37.865 38.487 0.030 0.000 1.013 5 N HN 0.446 nan 8.380 nan 0.000 0.426 6 L N 1.087 122.244 121.223 -0.110 0.000 2.005 6 L HA 0.043 4.377 4.340 -0.011 0.000 0.207 6 L C 2.136 178.828 176.870 -0.296 0.000 1.072 6 L CA 1.484 56.184 54.840 -0.234 0.000 0.744 6 L CB -0.647 41.321 42.059 -0.152 0.000 0.895 6 L HN 0.087 nan 8.230 nan 0.000 0.433 7 M N -1.053 118.441 119.600 -0.177 0.000 2.279 7 M HA -0.195 4.278 4.480 -0.011 0.000 0.264 7 M C 2.389 178.594 176.300 -0.157 0.000 1.062 7 M CA 1.431 56.639 55.300 -0.154 0.000 1.099 7 M CB -0.400 32.151 32.600 -0.082 0.000 1.394 7 M HN 0.285 nan 8.290 nan 0.000 0.426 8 R N 0.717 121.141 120.500 -0.127 0.000 2.073 8 R HA -0.135 4.198 4.340 -0.011 0.000 0.229 8 R C 2.125 178.332 176.300 -0.155 0.000 1.120 8 R CA 1.046 57.100 56.100 -0.076 0.000 0.967 8 R CB -0.161 30.148 30.300 0.015 0.000 0.862 8 R HN 0.251 nan 8.270 nan 0.000 0.436 9 L N 1.392 122.397 121.223 -0.362 0.000 1.976 9 L HA -0.134 4.199 4.340 -0.011 0.000 0.209 9 L C 1.743 178.085 176.870 -0.881 0.000 1.071 9 L CA 1.930 56.238 54.840 -0.887 0.000 0.746 9 L CB -0.438 40.801 42.059 -1.366 0.000 0.890 9 L HN 0.042 nan 8.230 nan 0.000 0.432 10 K N -0.681 119.183 120.400 -0.893 0.000 2.044 10 K HA -0.205 4.108 4.320 -0.011 0.000 0.210 10 K C 2.326 178.544 176.600 -0.637 0.000 1.049 10 K CA 1.669 57.388 56.287 -0.947 0.000 0.927 10 K CB -0.571 31.594 32.500 -0.558 0.000 0.713 10 K HN 0.474 nan 8.250 nan 0.000 0.443 11 S N 1.444 116.955 115.700 -0.314 0.000 2.359 11 S HA -0.236 4.227 4.470 -0.011 0.000 0.222 11 S C 1.565 176.069 174.600 -0.160 0.000 1.038 11 S CA 2.060 60.176 58.200 -0.140 0.000 1.051 11 S CB -0.419 62.726 63.200 -0.091 0.000 0.944 11 S HN 0.195 nan 8.310 nan 0.000 0.433 12 D N 0.933 121.208 120.400 -0.209 0.000 2.133 12 D HA -0.064 4.569 4.640 -0.011 0.000 0.195 12 D C 1.914 178.106 176.300 -0.180 0.000 0.997 12 D CA 1.082 54.997 54.000 -0.142 0.000 0.840 12 D CB -0.395 40.355 40.800 -0.083 0.000 0.947 12 D HN 0.413 nan 8.370 nan 0.000 0.452 13 L N -1.090 119.895 121.223 -0.396 0.000 2.179 13 L HA -0.030 4.303 4.340 -0.011 0.000 0.208 13 L C 2.040 178.832 176.870 -0.131 0.000 1.096 13 L CA 0.673 55.293 54.840 -0.367 0.000 0.779 13 L CB -0.158 41.491 42.059 -0.682 0.000 0.922 13 L HN 0.047 nan 8.230 nan 0.000 0.443 14 F N -0.667 119.277 119.950 -0.010 0.000 2.315 14 F HA 0.043 4.565 4.527 -0.008 0.000 0.284 14 F C 1.861 177.676 175.800 0.026 0.000 1.049 14 F CA -0.087 57.928 58.000 0.025 0.000 1.323 14 F CB -0.053 38.956 39.000 0.016 0.000 1.113 14 F HN 0.039 nan 8.300 nan 0.000 0.544 15 N N 1.251 120.068 118.700 0.196 0.000 2.434 15 N HA 0.032 4.765 4.740 -0.011 0.000 0.196 15 N C -0.220 175.339 175.510 0.081 0.000 1.183 15 N CA 0.509 53.629 53.050 0.117 0.000 0.849 15 N CB 0.041 38.577 38.487 0.081 0.000 0.992 15 N HN 0.303 nan 8.380 nan 0.000 0.460 16 R N 0.133 120.682 120.500 0.082 0.000 2.684 16 R HA 0.312 4.645 4.340 -0.011 0.000 0.252 16 R C -0.883 175.463 176.300 0.077 0.000 1.628 16 R CA -0.068 56.070 56.100 0.064 0.000 1.622 16 R CB 0.880 31.204 30.300 0.041 0.000 1.418 16 R HN -0.084 nan 8.270 nan 0.000 0.697 21 P HA 0.314 nan 4.420 nan 0.000 0.252 21 P C 0.550 177.467 177.300 -0.639 0.000 1.265 21 P CA 1.328 64.168 63.100 -0.433 0.000 0.775 21 P CB -0.141 31.403 31.700 -0.261 0.000 1.128 22 G N 1.612 109.547 108.800 -1.441 0.000 2.795 22 G HA2 -0.125 3.828 3.960 -0.011 0.000 0.664 22 G HA3 -0.125 3.828 3.960 -0.011 0.000 0.664 22 G C -3.099 171.155 174.900 -1.076 0.000 1.381 22 G CA -0.763 43.500 45.100 -1.395 0.000 0.853 22 G HN 0.188 nan 8.290 nan 0.000 0.545 23 P HA 0.460 nan 4.420 nan 0.000 0.277 23 P C 0.337 177.495 177.300 -0.237 0.000 1.240 23 P CA 0.500 63.324 63.100 -0.461 0.000 0.798 23 P CB 1.354 32.752 31.700 -0.504 0.000 0.979 24 T N -2.048 112.439 114.554 -0.112 0.000 2.858 24 T HA 0.374 4.717 4.350 -0.011 0.000 0.285 24 T C 1.129 175.833 174.700 0.007 0.000 1.052 24 T CA -0.824 61.267 62.100 -0.016 0.000 1.009 24 T CB 1.414 70.268 68.868 -0.023 0.000 1.241 24 T HN 0.185 nan 8.240 nan 0.000 0.542 25 K N 0.039 120.455 120.400 0.028 0.000 2.097 25 K HA -0.089 4.224 4.320 -0.011 0.000 0.206 25 K C 1.325 177.917 176.600 -0.014 0.000 1.049 25 K CA 1.534 57.830 56.287 0.015 0.000 0.933 25 K CB -0.179 32.307 32.500 -0.022 0.000 0.717 25 K HN 0.543 nan 8.250 nan 0.000 0.442 26 D N 0.585 120.975 120.400 -0.017 0.000 2.224 26 D HA -0.096 4.537 4.640 -0.011 0.000 0.205 26 D C 0.133 176.427 176.300 -0.010 0.000 0.965 26 D CA 1.128 55.117 54.000 -0.018 0.000 0.852 26 D CB 0.043 40.833 40.800 -0.016 0.000 0.947 26 D HN 0.170 nan 8.370 nan 0.000 0.494 27 D N 0.120 120.513 120.400 -0.010 0.000 2.552 27 D HA 0.158 4.791 4.640 -0.011 0.000 0.285 27 D C -2.624 173.664 176.300 -0.020 0.000 1.206 27 D CA -1.791 52.206 54.000 -0.005 0.000 0.826 27 D CB 1.332 42.138 40.800 0.011 0.000 1.179 27 D HN -0.119 nan 8.370 nan 0.000 0.508 28 P HA 0.315 nan 4.420 nan 0.000 0.276 28 P C -1.002 176.279 177.300 -0.032 0.000 1.261 28 P CA -0.773 62.313 63.100 -0.023 0.000 0.800 28 P CB 1.420 33.131 31.700 0.018 0.000 1.066 29 L N 0.134 121.329 121.223 -0.047 0.000 2.401 29 L HA 0.511 4.844 4.340 -0.011 0.000 0.266 29 L C -0.725 176.157 176.870 0.021 0.000 0.991 29 L CA -0.082 54.742 54.840 -0.026 0.000 0.818 29 L CB 2.119 44.117 42.059 -0.102 0.000 1.321 29 L HN 0.253 nan 8.230 nan 0.000 0.413 30 T N 3.641 118.232 114.554 0.063 0.000 2.771 30 T HA 0.615 4.958 4.350 -0.011 0.000 0.281 30 T C -0.769 174.018 174.700 0.144 0.000 0.982 30 T CA -0.340 61.809 62.100 0.082 0.000 0.978 30 T CB 1.262 70.169 68.868 0.064 0.000 0.930 30 T HN 0.326 nan 8.240 nan 0.000 0.447 31 V N 4.162 124.165 119.914 0.148 0.000 2.398 31 V HA 0.386 4.500 4.120 -0.011 0.000 0.286 31 V C 0.475 176.658 176.094 0.148 0.000 1.026 31 V CA -0.786 61.637 62.300 0.206 0.000 0.868 31 V CB 1.652 33.590 31.823 0.191 0.000 0.982 31 V HN 0.938 nan 8.190 nan 0.000 0.443 32 T N 6.850 121.490 114.554 0.143 0.000 2.806 32 T HA 0.624 4.967 4.350 -0.011 0.000 0.290 32 T C -0.286 174.442 174.700 0.047 0.000 0.966 32 T CA -0.191 61.956 62.100 0.079 0.000 1.060 32 T CB 0.668 69.567 68.868 0.052 0.000 0.927 32 T HN 0.340 nan 8.240 nan 0.000 0.485 33 L N 2.320 123.543 121.223 -0.000 0.000 2.362 33 L HA 0.806 5.139 4.340 -0.011 0.000 0.271 33 L C 0.426 177.195 176.870 -0.170 0.000 1.002 33 L CA -0.791 53.975 54.840 -0.123 0.000 0.818 33 L CB 2.089 44.085 42.059 -0.105 0.000 1.298 33 L HN 0.817 nan 8.230 nan 0.000 0.420 34 G N 1.756 110.353 108.800 -0.339 0.000 2.719 34 G HA2 0.664 4.617 3.960 -0.011 0.000 0.298 34 G HA3 0.664 4.617 3.960 -0.011 0.000 0.298 34 G C -1.705 172.910 174.900 -0.476 0.000 1.411 34 G CA -0.326 44.624 45.100 -0.249 0.000 0.991 34 G HN 0.232 nan 8.290 nan 0.000 0.509 35 F N 0.513 120.423 119.950 -0.067 0.000 2.480 35 F HA 0.601 5.120 4.527 -0.014 0.000 0.329 35 F C 0.580 176.357 175.800 -0.039 0.000 1.091 35 F CA -0.607 57.348 58.000 -0.075 0.000 0.972 35 F CB 2.944 41.824 39.000 -0.200 0.000 1.150 35 F HN 0.226 nan 8.300 nan 0.000 0.467 36 T N 4.410 119.035 114.554 0.119 0.000 2.842 36 T HA 0.327 4.670 4.350 -0.011 0.000 0.308 36 T C -0.859 173.807 174.700 -0.058 0.000 1.041 36 T CA -0.419 61.655 62.100 -0.043 0.000 0.964 36 T CB 0.711 69.418 68.868 -0.269 0.000 0.972 36 T HN 0.307 nan 8.240 nan 0.000 0.460 37 L N 3.839 125.088 121.223 0.043 0.000 2.315 37 L HA 0.382 4.715 4.340 -0.011 0.000 0.283 37 L C 1.066 178.037 176.870 0.168 0.000 1.089 37 L CA 0.308 55.227 54.840 0.131 0.000 0.833 37 L CB 1.207 43.351 42.059 0.142 0.000 1.170 37 L HN 0.468 nan 8.230 nan 0.000 0.442 38 Q N 1.883 121.722 119.800 0.064 0.000 2.324 38 Q HA 0.237 4.570 4.340 -0.011 0.000 0.207 38 Q C -0.553 175.328 176.000 -0.198 0.000 0.928 38 Q CA 0.697 56.465 55.803 -0.058 0.000 0.890 38 Q CB 0.438 29.097 28.738 -0.131 0.000 1.001 38 Q HN 0.771 nan 8.270 nan 0.000 0.517 39 D N -1.645 118.719 120.400 -0.060 0.000 2.745 39 D HA 0.250 4.884 4.640 -0.011 0.000 0.221 39 D C -1.462 174.932 176.300 0.157 0.000 1.237 39 D CA -0.295 53.618 54.000 -0.146 0.000 0.781 39 D CB 1.199 41.930 40.800 -0.116 0.000 1.575 39 D HN -0.052 nan 8.370 nan 0.000 0.482 40 I N 3.924 124.661 120.570 0.278 0.000 2.297 40 I HA 0.170 4.334 4.170 -0.011 0.000 0.291 40 I C 1.282 177.537 176.117 0.231 0.000 1.033 40 I CA -0.553 60.846 61.300 0.165 0.000 1.253 40 I CB 1.504 39.489 38.000 -0.026 0.000 1.396 40 I HN 0.299 nan 8.210 nan 0.000 0.476 41 V N 5.168 125.172 119.914 0.150 0.000 2.379 41 V HA 0.011 4.124 4.120 -0.011 0.000 0.243 41 V C 0.799 177.025 176.094 0.221 0.000 1.035 41 V CA 1.214 63.608 62.300 0.156 0.000 1.035 41 V CB -0.323 31.551 31.823 0.085 0.000 0.673 41 V HN 0.677 nan 8.190 nan 0.000 0.457 42 K N -0.368 120.127 120.400 0.160 0.000 2.525 42 K HA 0.665 4.979 4.320 -0.011 0.000 0.254 42 K C -1.693 174.920 176.600 0.022 0.000 0.934 42 K CA -0.339 56.043 56.287 0.157 0.000 0.802 42 K CB 2.247 34.800 32.500 0.088 0.000 1.295 42 K HN 0.169 nan 8.250 nan 0.000 0.433 43 A N 3.070 125.924 122.820 0.057 0.000 2.332 43 A HA 0.321 4.634 4.320 -0.011 0.000 0.300 43 A C -1.470 176.135 177.584 0.035 0.000 1.153 43 A CA -0.602 51.410 52.037 -0.042 0.000 0.764 43 A CB 1.077 19.997 19.000 -0.134 0.000 1.174 43 A HN 0.655 nan 8.150 nan 0.000 0.467 44 D N 2.592 122.986 120.400 -0.010 0.000 2.427 44 D HA 0.289 4.922 4.640 -0.011 0.000 0.226 44 D C 1.089 177.383 176.300 -0.010 0.000 1.076 44 D CA 0.224 54.224 54.000 0.001 0.000 0.849 44 D CB 1.239 42.031 40.800 -0.013 0.000 1.052 44 D HN 0.412 nan 8.370 nan 0.000 0.515 45 S N 1.120 116.825 115.700 0.009 0.000 2.593 45 S HA -0.079 4.384 4.470 -0.011 0.000 0.217 45 S C 1.659 176.258 174.600 -0.003 0.000 0.966 45 S CA 0.315 58.516 58.200 0.002 0.000 0.914 45 S CB -0.028 63.180 63.200 0.015 0.000 0.776 45 S HN 0.341 nan 8.310 nan 0.000 0.523 46 S N 1.716 117.416 115.700 -0.001 0.000 2.478 46 S HA -0.025 4.438 4.470 -0.011 0.000 0.222 46 S C 1.666 176.259 174.600 -0.011 0.000 1.008 46 S CA 0.840 59.038 58.200 -0.003 0.000 0.928 46 S CB -0.658 62.543 63.200 0.001 0.000 0.781 46 S HN 0.699 nan 8.310 nan 0.000 0.518 47 T N -2.343 112.200 114.554 -0.018 0.000 3.004 47 T HA 0.283 4.627 4.350 -0.011 0.000 0.266 47 T C 0.030 174.706 174.700 -0.041 0.000 0.986 47 T CA -0.164 61.920 62.100 -0.026 0.000 0.902 47 T CB -0.452 68.401 68.868 -0.026 0.000 1.118 47 T HN 0.211 nan 8.240 nan 0.000 0.522 48 N N 2.274 120.945 118.700 -0.048 0.000 2.696 48 N HA -0.127 4.606 4.740 -0.011 0.000 0.256 48 N C -0.956 174.481 175.510 -0.122 0.000 1.031 48 N CA 0.873 53.880 53.050 -0.072 0.000 0.730 48 N CB -1.268 37.185 38.487 -0.057 0.000 0.894 48 N HN 0.769 nan 8.380 nan 0.000 0.544 49 E N -0.764 119.355 120.200 -0.136 0.000 2.266 49 E HA 0.693 5.036 4.350 -0.011 0.000 0.268 49 E C -0.592 175.861 176.600 -0.245 0.000 0.879 49 E CA -0.906 55.371 56.400 -0.204 0.000 0.762 49 E CB 2.390 32.019 29.700 -0.118 0.000 1.199 49 E HN -0.025 nan 8.360 nan 0.000 0.422 50 V N 2.260 121.918 119.914 -0.427 0.000 2.735 50 V HA 0.299 4.412 4.120 -0.011 0.000 0.310 50 V C -1.129 174.874 176.094 -0.151 0.000 1.061 50 V CA -0.906 61.186 62.300 -0.347 0.000 0.913 50 V CB 2.178 33.711 31.823 -0.484 0.000 1.005 50 V HN 0.639 nan 8.190 nan 0.000 0.428 51 D N 4.232 124.619 120.400 -0.020 0.000 2.256 51 D HA 0.650 5.283 4.640 -0.011 0.000 0.240 51 D C -0.628 175.753 176.300 0.135 0.000 1.062 51 D CA -0.048 54.009 54.000 0.096 0.000 0.832 51 D CB 1.851 42.691 40.800 0.067 0.000 1.135 51 D HN 0.279 nan 8.370 nan 0.000 0.484 52 L N 1.176 122.538 121.223 0.232 0.000 2.346 52 L HA 0.608 4.941 4.340 -0.011 0.000 0.274 52 L C -0.437 176.599 176.870 0.276 0.000 1.007 52 L CA -1.252 53.735 54.840 0.245 0.000 0.818 52 L CB 2.054 44.274 42.059 0.268 0.000 1.284 52 L HN -0.026 nan 8.230 nan 0.000 0.424 53 V N 2.567 122.602 119.914 0.201 0.000 2.435 53 V HA 0.567 4.680 4.120 -0.011 0.000 0.290 53 V C -0.911 175.287 176.094 0.174 0.000 1.030 53 V CA -0.513 61.854 62.300 0.112 0.000 0.881 53 V CB 1.298 33.128 31.823 0.011 0.000 0.983 53 V HN 0.716 nan 8.190 nan 0.000 0.445 54 Y N 2.710 123.027 120.300 0.028 0.000 2.677 54 Y HA 0.727 5.271 4.550 -0.010 0.000 0.334 54 Y C -1.561 174.385 175.900 0.077 0.000 1.196 54 Y CA -1.894 56.198 58.100 -0.014 0.000 1.059 54 Y CB 0.993 39.487 38.460 0.057 0.000 1.315 54 Y HN 0.515 nan 8.280 nan 0.000 0.455 55 Y N 0.479 120.841 120.300 0.103 0.000 2.403 55 Y HA 0.522 5.064 4.550 -0.013 0.000 0.323 55 Y C -0.039 175.907 175.900 0.078 0.000 1.226 55 Y CA -1.174 56.909 58.100 -0.028 0.000 1.235 55 Y CB 1.856 40.273 38.460 -0.072 0.000 1.248 55 Y HN 0.687 nan 8.280 nan 0.000 0.489 56 E N 2.321 122.555 120.200 0.057 0.000 2.437 56 E HA 0.100 4.444 4.350 -0.011 0.000 0.238 56 E C -1.257 175.188 176.600 -0.260 0.000 0.969 56 E CA -0.556 55.700 56.400 -0.240 0.000 0.759 56 E CB 0.896 30.525 29.700 -0.117 0.000 1.283 56 E HN 0.626 nan 8.360 nan 0.000 0.416 57 Q N 3.188 122.841 119.800 -0.245 0.000 2.297 57 Q HA 0.083 4.416 4.340 -0.011 0.000 0.267 57 Q C -0.870 175.049 176.000 -0.135 0.000 1.006 57 Q CA 0.346 56.053 55.803 -0.161 0.000 0.896 57 Q CB 0.745 29.423 28.738 -0.100 0.000 1.186 57 Q HN 0.520 nan 8.270 nan 0.000 0.392 58 Q N 3.645 123.436 119.800 -0.015 0.000 2.337 58 Q HA 0.537 4.871 4.340 -0.011 0.000 0.270 58 Q C -1.132 174.984 176.000 0.192 0.000 1.043 58 Q CA -0.648 55.252 55.803 0.161 0.000 0.794 58 Q CB 2.494 31.449 28.738 0.361 0.000 1.281 58 Q HN 0.475 nan 8.270 nan 0.000 0.446 59 R N 1.858 122.491 120.500 0.220 0.000 2.628 59 R HA 0.630 4.963 4.340 -0.011 0.000 0.288 59 R C -1.536 174.954 176.300 0.317 0.000 0.980 59 R CA -0.573 55.579 56.100 0.088 0.000 0.891 59 R CB 1.699 32.005 30.300 0.009 0.000 1.188 59 R HN 0.751 nan 8.270 nan 0.000 0.450 60 W N 1.132 122.459 121.300 0.045 0.000 2.959 60 W HA 0.588 5.240 4.660 -0.013 0.000 0.358 60 W C -1.890 174.631 176.519 0.004 0.000 1.228 60 W CA -1.023 56.350 57.345 0.047 0.000 1.183 60 W CB 0.999 30.536 29.460 0.128 0.000 1.467 60 W HN 0.340 nan 8.180 nan 0.000 0.578 61 K N 1.550 122.058 120.400 0.180 0.000 2.501 61 K HA 0.682 4.995 4.320 -0.011 0.000 0.252 61 K C -2.031 174.588 176.600 0.031 0.000 0.934 61 K CA -0.628 55.660 56.287 0.002 0.000 0.797 61 K CB 1.732 34.207 32.500 -0.041 0.000 1.270 61 K HN 0.723 nan 8.250 nan 0.000 0.431 62 L N 3.816 125.013 121.223 -0.042 0.000 2.385 62 L HA 0.360 4.693 4.340 -0.011 0.000 0.273 62 L C 0.548 177.363 176.870 -0.092 0.000 0.990 62 L CA -1.050 53.710 54.840 -0.133 0.000 0.821 62 L CB 1.810 43.719 42.059 -0.249 0.000 1.279 62 L HN 0.690 nan 8.230 nan 0.000 0.412 63 N N 0.516 119.167 118.700 -0.083 0.000 2.223 63 N HA -0.143 4.590 4.740 -0.011 0.000 0.185 63 N C 1.732 177.242 175.510 0.000 0.000 1.016 63 N CA 1.528 54.558 53.050 -0.033 0.000 0.863 63 N CB 0.028 38.504 38.487 -0.018 0.000 0.983 63 N HN 0.697 nan 8.380 nan 0.000 0.429 64 S N -0.149 115.542 115.700 -0.015 0.000 2.474 64 S HA -0.006 4.457 4.470 -0.011 0.000 0.235 64 S C 1.611 176.266 174.600 0.091 0.000 0.997 64 S CA 0.564 58.791 58.200 0.046 0.000 0.949 64 S CB -0.259 62.977 63.200 0.060 0.000 0.766 64 S HN 0.256 nan 8.310 nan 0.000 0.517 65 L N 0.336 121.611 121.223 0.086 0.000 2.653 65 L HA 0.364 4.697 4.340 -0.011 0.000 0.231 65 L C 0.535 177.555 176.870 0.251 0.000 1.153 65 L CA -0.139 54.810 54.840 0.181 0.000 0.933 65 L CB -0.229 41.924 42.059 0.157 0.000 1.175 65 L HN 0.270 nan 8.230 nan 0.000 0.473 66 M N 0.157 119.851 119.600 0.156 0.000 2.250 66 M HA 0.241 4.714 4.480 -0.011 0.000 0.344 66 M C -0.638 175.846 176.300 0.307 0.000 1.150 66 M CA 0.066 55.431 55.300 0.109 0.000 1.147 66 M CB 0.966 33.583 32.600 0.028 0.000 1.498 66 M HN 0.137 nan 8.290 nan 0.000 0.461 67 W N 0.959 122.303 121.300 0.073 0.000 3.025 67 W HA 0.520 5.173 4.660 -0.012 0.000 0.343 67 W C -1.958 174.655 176.519 0.157 0.000 1.246 67 W CA -0.985 56.420 57.345 0.100 0.000 1.178 67 W CB 0.490 29.945 29.460 -0.008 0.000 1.463 67 W HN 0.392 nan 8.180 nan 0.000 0.578 68 D N 1.799 122.437 120.400 0.397 0.000 2.317 68 D HA 0.384 5.018 4.640 -0.011 0.000 0.234 68 D C -1.557 174.975 176.300 0.385 0.000 1.112 68 D CA -2.548 51.581 54.000 0.216 0.000 0.840 68 D CB 2.081 42.978 40.800 0.161 0.000 1.078 68 D HN 0.034 nan 8.370 nan 0.000 0.486 69 P HA -0.122 nan 4.420 nan 0.000 0.217 69 P C 0.716 178.123 177.300 0.177 0.000 1.148 69 P CA 0.841 64.072 63.100 0.218 0.000 0.828 69 P CB 0.302 31.939 31.700 -0.104 0.000 0.783 70 N N -0.414 118.331 118.700 0.076 0.000 2.364 70 N HA -0.134 4.599 4.740 -0.011 0.000 0.183 70 N C 1.164 176.670 175.510 -0.007 0.000 1.022 70 N CA 1.006 54.072 53.050 0.027 0.000 0.883 70 N CB -0.579 37.908 38.487 -0.001 0.000 0.965 70 N HN 0.372 nan 8.380 nan 0.000 0.438 71 E N -1.177 119.013 120.200 -0.015 0.000 2.479 71 E HA 0.052 4.396 4.350 -0.011 0.000 0.193 71 E C -0.418 175.806 176.600 -0.626 0.000 1.049 71 E CA 0.144 56.372 56.400 -0.286 0.000 0.870 71 E CB 0.212 29.704 29.700 -0.347 0.000 0.944 71 E HN 0.439 nan 8.360 nan 0.000 0.492 72 Y N -0.567 119.754 120.300 0.034 0.000 2.685 72 Y HA 0.297 4.841 4.550 -0.010 0.000 0.284 72 Y C 0.790 176.689 175.900 -0.002 0.000 0.944 72 Y CA -0.583 57.503 58.100 -0.023 0.000 1.107 72 Y CB 1.153 39.551 38.460 -0.104 0.000 1.188 72 Y HN 0.026 nan 8.280 nan 0.000 0.635 73 G N 1.410 110.255 108.800 0.075 0.000 2.295 73 G HA2 -0.368 3.585 3.960 -0.011 0.000 0.287 73 G HA3 -0.368 3.585 3.960 -0.011 0.000 0.287 73 G C 0.197 175.142 174.900 0.075 0.000 1.055 73 G CA 0.424 45.556 45.100 0.053 0.000 0.922 73 G HN 0.600 nan 8.290 nan 0.000 0.503 74 N N -1.935 116.818 118.700 0.090 0.000 2.721 74 N HA -0.196 4.537 4.740 -0.011 0.000 0.249 74 N C 0.542 176.120 175.510 0.113 0.000 1.072 74 N CA 1.605 54.701 53.050 0.076 0.000 0.710 74 N CB -1.305 37.201 38.487 0.032 0.000 0.993 74 N HN 0.797 nan 8.380 nan 0.000 0.547 75 I N 0.416 121.106 120.570 0.200 0.000 2.474 75 I HA 0.054 4.217 4.170 -0.011 0.000 0.287 75 I C 1.777 178.137 176.117 0.404 0.000 1.048 75 I CA 0.241 61.695 61.300 0.257 0.000 1.383 75 I CB 1.020 39.144 38.000 0.207 0.000 1.412 75 I HN 0.224 nan 8.210 nan 0.000 0.531 76 T N -0.547 114.214 114.554 0.345 0.000 2.955 76 T HA 0.218 4.561 4.350 -0.011 0.000 0.251 76 T C -0.063 174.894 174.700 0.428 0.000 1.002 76 T CA -0.232 62.042 62.100 0.291 0.000 0.970 76 T CB 0.193 69.153 68.868 0.154 0.000 1.091 76 T HN 0.673 nan 8.240 nan 0.000 0.495 77 D N 0.908 121.604 120.400 0.494 0.000 2.665 77 D HA 0.533 5.166 4.640 -0.011 0.000 0.287 77 D C -1.011 175.583 176.300 0.489 0.000 1.266 77 D CA -0.977 53.303 54.000 0.466 0.000 0.830 77 D CB 0.880 41.776 40.800 0.160 0.000 1.356 77 D HN 0.385 nan 8.370 nan 0.000 0.437 78 F N -2.864 117.181 119.950 0.159 0.000 2.703 78 F HA 0.734 5.254 4.527 -0.012 0.000 0.308 78 F C -1.049 174.783 175.800 0.053 0.000 1.126 78 F CA -1.255 56.782 58.000 0.061 0.000 0.959 78 F CB 1.171 40.157 39.000 -0.022 0.000 1.297 78 F HN 0.117 nan 8.300 nan 0.000 0.441 79 R N 1.036 121.607 120.500 0.119 0.000 2.441 79 R HA 0.751 5.084 4.340 -0.011 0.000 0.284 79 R C -0.644 175.744 176.300 0.147 0.000 1.070 79 R CA -0.227 55.894 56.100 0.036 0.000 1.047 79 R CB 1.506 31.841 30.300 0.059 0.000 1.016 79 R HN 0.883 nan 8.270 nan 0.000 0.477 80 T N 0.229 114.818 114.554 0.057 0.000 2.889 80 T HA 0.296 4.639 4.350 -0.011 0.000 0.315 80 T C -1.015 173.698 174.700 0.022 0.000 1.291 80 T CA -0.731 61.450 62.100 0.134 0.000 1.028 80 T CB 0.770 69.829 68.868 0.317 0.000 1.235 80 T HN 0.646 nan 8.240 nan 0.000 0.491 81 S N 2.162 117.867 115.700 0.009 0.000 2.558 81 S HA 0.332 4.795 4.470 -0.011 0.000 0.288 81 S C 1.763 176.290 174.600 -0.122 0.000 1.318 81 S CA 0.029 58.200 58.200 -0.048 0.000 1.056 81 S CB 0.765 63.938 63.200 -0.044 0.000 0.853 81 S HN 0.993 nan 8.310 nan 0.000 0.505 82 A N 3.030 125.730 122.820 -0.201 0.000 2.024 82 A HA 0.087 4.401 4.320 -0.011 0.000 0.220 82 A C 2.299 179.748 177.584 -0.225 0.000 1.164 82 A CA 1.596 53.419 52.037 -0.357 0.000 0.643 82 A CB -1.330 17.303 19.000 -0.612 0.000 0.806 82 A HN 1.357 nan 8.150 nan 0.000 0.451 83 A N -0.359 122.367 122.820 -0.156 0.000 2.066 83 A HA -0.046 4.267 4.320 -0.011 0.000 0.218 83 A C 1.508 179.004 177.584 -0.147 0.000 1.157 83 A CA 1.459 53.420 52.037 -0.126 0.000 0.670 83 A CB -0.341 18.604 19.000 -0.092 0.000 0.804 83 A HN 0.406 nan 8.150 nan 0.000 0.453 84 D N -0.199 120.081 120.400 -0.200 0.000 2.348 84 D HA 0.077 4.710 4.640 -0.011 0.000 0.216 84 D C 0.874 176.948 176.300 -0.377 0.000 0.970 84 D CA 0.970 54.740 54.000 -0.383 0.000 0.889 84 D CB -0.059 40.434 40.800 -0.512 0.000 0.912 84 D HN 0.744 nan 8.370 nan 0.000 0.524 85 I N -5.109 115.387 120.570 -0.124 0.000 3.239 85 I HA 0.489 4.652 4.170 -0.011 0.000 0.314 85 I C -0.906 175.312 176.117 0.168 0.000 1.126 85 I CA -1.553 59.800 61.300 0.089 0.000 0.973 85 I CB 1.686 39.812 38.000 0.210 0.000 1.252 85 I HN -0.229 nan 8.210 nan 0.000 0.463 86 W N 3.386 124.781 121.300 0.159 0.000 2.216 86 W HA 0.542 5.198 4.660 -0.006 0.000 0.326 86 W C -0.384 176.175 176.519 0.067 0.000 1.319 86 W CA 0.581 58.005 57.345 0.132 0.000 1.213 86 W CB 0.940 30.569 29.460 0.281 0.000 1.171 86 W HN 0.755 nan 8.180 nan 0.000 0.557 87 T N 4.817 118.786 114.554 -0.976 0.000 2.900 87 T HA 0.575 4.919 4.350 -0.011 0.000 0.295 87 T C -2.643 170.925 174.700 -1.886 0.000 1.044 87 T CA -2.220 59.171 62.100 -1.181 0.000 0.995 87 T CB 1.730 70.288 68.868 -0.516 0.000 1.072 87 T HN 0.316 nan 8.240 nan 0.000 0.473 88 P HA 0.233 nan 4.420 nan 0.000 0.275 88 P C -0.361 176.719 177.300 -0.367 0.000 1.228 88 P CA -0.209 62.328 63.100 -0.937 0.000 0.786 88 P CB 0.574 31.987 31.700 -0.479 0.000 0.927 89 D N 2.629 122.975 120.400 -0.090 0.000 3.085 89 D HA 0.055 4.688 4.640 -0.011 0.000 0.243 89 D C 0.120 176.510 176.300 0.151 0.000 1.232 89 D CA -0.298 53.731 54.000 0.048 0.000 0.913 89 D CB -0.480 40.409 40.800 0.148 0.000 1.108 89 D HN 0.076 nan 8.370 nan 0.000 0.468 90 I N 1.342 121.990 120.570 0.130 0.000 2.533 90 I HA 0.113 4.276 4.170 -0.011 0.000 0.284 90 I C 0.517 176.799 176.117 0.276 0.000 1.109 90 I CA 0.264 61.700 61.300 0.225 0.000 1.412 90 I CB 0.326 38.452 38.000 0.210 0.000 1.396 90 I HN 0.033 nan 8.210 nan 0.000 0.543 91 T N 4.996 119.750 114.554 0.333 0.000 2.912 91 T HA 0.610 4.953 4.350 -0.011 0.000 0.299 91 T C -0.078 174.765 174.700 0.238 0.000 1.052 91 T CA -0.622 61.644 62.100 0.277 0.000 0.996 91 T CB 2.052 71.074 68.868 0.257 0.000 1.070 91 T HN 0.673 nan 8.240 nan 0.000 0.465 92 A N 1.493 124.342 122.820 0.048 0.000 2.409 92 A HA 0.406 4.719 4.320 -0.011 0.000 0.262 92 A C 0.591 178.150 177.584 -0.041 0.000 1.113 92 A CA -0.319 51.521 52.037 -0.327 0.000 0.790 92 A CB -0.126 18.592 19.000 -0.470 0.000 1.046 92 A HN 1.058 nan 8.150 nan 0.000 0.496 93 Y N 2.736 122.954 120.300 -0.137 0.000 2.314 93 Y HA -0.114 4.430 4.550 -0.009 0.000 0.293 93 Y C 1.960 177.892 175.900 0.053 0.000 1.129 93 Y CA 2.170 60.298 58.100 0.046 0.000 1.201 93 Y CB 0.300 38.758 38.460 -0.004 0.000 0.999 93 Y HN 0.638 nan 8.280 nan 0.000 0.541 94 S N -0.495 115.213 115.700 0.013 0.000 2.651 94 S HA 0.216 4.679 4.470 -0.011 0.000 0.246 94 S C 0.217 174.844 174.600 0.044 0.000 1.039 94 S CA -0.218 57.991 58.200 0.015 0.000 1.013 94 S CB -0.713 62.578 63.200 0.152 0.000 0.861 94 S HN 0.342 nan 8.310 nan 0.000 0.485 95 S N 1.594 117.291 115.700 -0.004 0.000 2.568 95 S HA 0.234 4.698 4.470 -0.011 0.000 0.282 95 S C 1.060 175.662 174.600 0.003 0.000 1.338 95 S CA 0.363 58.581 58.200 0.031 0.000 1.045 95 S CB 0.826 64.025 63.200 -0.003 0.000 0.873 95 S HN 0.605 nan 8.310 nan 0.000 0.516 96 T N -0.360 114.207 114.554 0.021 0.000 3.023 96 T HA 0.318 4.661 4.350 -0.011 0.000 0.253 96 T C 0.440 175.132 174.700 -0.013 0.000 1.038 96 T CA -0.585 61.510 62.100 -0.008 0.000 0.962 96 T CB -0.212 68.649 68.868 -0.012 0.000 1.018 96 T HN 0.828 nan 8.240 nan 0.000 0.521 97 R N 0.603 121.102 120.500 -0.002 0.000 2.764 97 R HA 0.589 4.922 4.340 -0.011 0.000 0.270 97 R C -3.377 172.918 176.300 -0.008 0.000 1.014 97 R CA -2.281 53.814 56.100 -0.008 0.000 0.904 97 R CB -0.184 30.117 30.300 0.003 0.000 1.236 97 R HN -0.045 nan 8.270 nan 0.000 0.466 98 P HA 0.029 nan 4.420 nan 0.000 0.268 98 P C -0.197 177.108 177.300 0.008 0.000 1.205 98 P CA -0.354 62.733 63.100 -0.023 0.000 0.771 98 P CB 0.465 32.146 31.700 -0.032 0.000 0.858 99 V N 3.887 123.814 119.914 0.022 0.000 2.763 99 V HA -0.059 4.054 4.120 -0.011 0.000 0.306 99 V C 0.702 176.809 176.094 0.023 0.000 1.059 99 V CA 0.581 62.912 62.300 0.051 0.000 1.138 99 V CB -0.025 31.850 31.823 0.086 0.000 0.940 99 V HN 0.518 nan 8.190 nan 0.000 0.489 100 Q N 2.886 122.697 119.800 0.017 0.000 2.307 100 Q HA 0.471 4.804 4.340 -0.011 0.000 0.262 100 Q C -0.970 175.016 176.000 -0.023 0.000 0.961 100 Q CA -0.591 55.210 55.803 -0.003 0.000 0.882 100 Q CB 2.157 30.894 28.738 -0.002 0.000 1.264 100 Q HN 0.608 nan 8.270 nan 0.000 0.446 101 V N 4.960 124.862 119.914 -0.021 0.000 2.461 101 V HA 0.093 4.206 4.120 -0.011 0.000 0.275 101 V C 0.746 176.817 176.094 -0.039 0.000 1.047 101 V CA 0.141 62.420 62.300 -0.034 0.000 0.955 101 V CB 0.830 32.648 31.823 -0.009 0.000 0.988 101 V HN 0.799 nan 8.190 nan 0.000 0.471 102 L N 3.933 125.121 121.223 -0.059 0.000 2.693 102 L HA 0.252 4.585 4.340 -0.011 0.000 0.235 102 L C 0.790 177.631 176.870 -0.049 0.000 1.127 102 L CA 0.216 55.026 54.840 -0.050 0.000 0.914 102 L CB 0.383 42.409 42.059 -0.055 0.000 1.193 102 L HN 0.788 nan 8.230 nan 0.000 0.502 103 S N -1.758 113.907 115.700 -0.057 0.000 2.627 103 S HA 0.674 5.137 4.470 -0.011 0.000 0.283 103 S C -2.869 171.718 174.600 -0.022 0.000 1.127 103 S CA -1.545 56.620 58.200 -0.058 0.000 0.863 103 S CB 1.778 64.910 63.200 -0.113 0.000 1.121 103 S HN -0.258 nan 8.310 nan 0.000 0.479 104 P HA 0.138 nan 4.420 nan 0.000 0.266 104 P C -0.822 176.533 177.300 0.092 0.000 1.193 104 P CA 0.068 63.184 63.100 0.028 0.000 0.770 104 P CB 0.192 31.903 31.700 0.018 0.000 0.836 105 Q N 2.721 122.597 119.800 0.127 0.000 2.810 105 Q HA 0.379 4.712 4.340 -0.011 0.000 0.236 105 Q C -0.259 175.827 176.000 0.143 0.000 1.278 105 Q CA 0.164 56.122 55.803 0.259 0.000 1.065 105 Q CB -0.035 28.812 28.738 0.183 0.000 1.364 105 Q HN 0.475 nan 8.270 nan 0.000 0.570 106 I N 0.533 121.234 120.570 0.218 0.000 2.533 106 I HA 0.654 4.817 4.170 -0.011 0.000 0.290 106 I C -0.394 175.805 176.117 0.136 0.000 1.056 106 I CA -0.945 60.404 61.300 0.083 0.000 1.057 106 I CB 2.121 40.156 38.000 0.060 0.000 1.240 106 I HN 0.282 nan 8.210 nan 0.000 0.423 107 A N 5.407 128.217 122.820 -0.017 0.000 2.346 107 A HA 0.925 5.239 4.320 -0.011 0.000 0.313 107 A C -1.065 176.458 177.584 -0.102 0.000 1.140 107 A CA -0.615 51.409 52.037 -0.022 0.000 0.826 107 A CB 1.751 20.642 19.000 -0.182 0.000 1.332 107 A HN 0.397 nan 8.150 nan 0.000 0.457 108 V N 0.860 120.684 119.914 -0.150 0.000 2.444 108 V HA 0.450 4.563 4.120 -0.011 0.000 0.294 108 V C -0.595 175.310 176.094 -0.315 0.000 1.022 108 V CA -0.473 61.694 62.300 -0.221 0.000 0.850 108 V CB 1.387 33.128 31.823 -0.136 0.000 0.992 108 V HN 0.623 nan 8.190 nan 0.000 0.426 109 V N 4.058 123.682 119.914 -0.483 0.000 2.435 109 V HA 0.529 4.642 4.120 -0.011 0.000 0.290 109 V C 0.394 176.381 176.094 -0.178 0.000 1.030 109 V CA -0.226 61.836 62.300 -0.398 0.000 0.881 109 V CB 1.889 33.398 31.823 -0.523 0.000 0.983 109 V HN 0.936 nan 8.190 nan 0.000 0.445 110 T N 2.312 116.779 114.554 -0.145 0.000 2.945 110 T HA 0.299 4.643 4.350 -0.011 0.000 0.286 110 T C 1.118 175.514 174.700 -0.508 0.000 1.025 110 T CA -0.083 61.906 62.100 -0.185 0.000 1.039 110 T CB 1.150 69.868 68.868 -0.250 0.000 1.068 110 T HN 0.983 nan 8.240 nan 0.000 0.497 111 H N 0.451 118.978 119.070 -0.904 0.000 2.489 111 H HA -0.048 4.501 4.556 -0.011 0.000 0.293 111 H C 1.369 176.203 175.328 -0.824 0.000 1.066 111 H CA 1.622 56.650 56.048 -1.700 0.000 1.305 111 H CB -0.137 28.698 29.762 -1.544 0.000 1.386 111 H HN 0.537 nan 8.280 nan 0.000 0.551 112 D N 0.002 119.851 120.400 -0.918 0.000 2.352 112 D HA 0.047 4.681 4.640 -0.011 0.000 0.232 112 D C 1.623 177.740 176.300 -0.305 0.000 1.055 112 D CA 0.584 54.270 54.000 -0.523 0.000 0.891 112 D CB -0.503 39.997 40.800 -0.499 0.000 0.897 112 D HN 0.685 nan 8.370 nan 0.000 0.529 113 G N 0.303 108.937 108.800 -0.276 0.000 2.176 113 G HA2 -0.283 3.671 3.960 -0.011 0.000 0.253 113 G HA3 -0.283 3.671 3.960 -0.011 0.000 0.253 113 G C 0.326 175.126 174.900 -0.166 0.000 0.979 113 G CA 0.350 45.370 45.100 -0.134 0.000 0.641 113 G HN 0.752 nan 8.290 nan 0.000 0.530 114 S N -0.616 114.943 115.700 -0.236 0.000 2.565 114 S HA 0.743 5.206 4.470 -0.011 0.000 0.274 114 S C -0.022 174.362 174.600 -0.360 0.000 1.309 114 S CA -0.246 57.789 58.200 -0.275 0.000 1.043 114 S CB 2.771 65.825 63.200 -0.243 0.000 0.939 114 S HN 1.069 nan 8.310 nan 0.000 0.504 115 V N 3.457 123.023 119.914 -0.579 0.000 2.735 115 V HA 0.589 4.703 4.120 -0.011 0.000 0.310 115 V C -0.356 175.314 176.094 -0.707 0.000 1.061 115 V CA -0.734 61.126 62.300 -0.734 0.000 0.913 115 V CB 1.743 32.844 31.823 -1.203 0.000 1.005 115 V HN 1.036 nan 8.190 nan 0.000 0.428 116 M N 4.760 124.097 119.600 -0.438 0.000 2.395 116 M HA 0.747 5.220 4.480 -0.011 0.000 0.307 116 M C -2.240 174.019 176.300 -0.068 0.000 1.091 116 M CA -0.536 54.612 55.300 -0.254 0.000 0.919 116 M CB 2.050 34.554 32.600 -0.159 0.000 1.662 116 M HN 0.651 nan 8.290 nan 0.000 0.440 117 F N 6.280 126.131 119.950 -0.164 0.000 2.573 117 F HA 0.595 5.112 4.527 -0.016 0.000 0.316 117 F C -1.816 173.958 175.800 -0.044 0.000 1.148 117 F CA -1.115 56.847 58.000 -0.063 0.000 0.940 117 F CB 1.388 40.431 39.000 0.072 0.000 1.214 117 F HN 0.494 nan 8.300 nan 0.000 0.448 118 I N 8.042 128.353 120.570 -0.431 0.000 2.862 118 I HA 0.238 4.401 4.170 -0.011 0.000 0.285 118 I C -2.511 173.251 176.117 -0.592 0.000 1.339 118 I CA -1.535 59.494 61.300 -0.453 0.000 1.002 118 I CB 0.937 38.754 38.000 -0.306 0.000 1.618 118 I HN 0.288 nan 8.210 nan 0.000 0.593 119 P HA 0.250 nan 4.420 nan 0.000 0.276 119 P C -0.296 176.819 177.300 -0.308 0.000 1.230 119 P CA -0.056 62.707 63.100 -0.562 0.000 0.776 119 P CB 1.640 32.981 31.700 -0.598 0.000 0.888 120 A N 3.984 126.671 122.820 -0.222 0.000 2.310 120 A HA 0.486 4.799 4.320 -0.011 0.000 0.299 120 A C -0.077 177.381 177.584 -0.210 0.000 1.147 120 A CA -0.296 51.668 52.037 -0.122 0.000 0.818 120 A CB 0.473 19.462 19.000 -0.019 0.000 1.096 120 A HN 0.605 nan 8.150 nan 0.000 0.495 121 Q N 0.606 120.182 119.800 -0.373 0.000 2.377 121 Q HA 0.437 4.770 4.340 -0.011 0.000 0.279 121 Q C -1.006 174.795 176.000 -0.332 0.000 1.049 121 Q CA -0.782 54.805 55.803 -0.360 0.000 0.825 121 Q CB 2.842 31.321 28.738 -0.432 0.000 1.401 121 Q HN 0.776 nan 8.270 nan 0.000 0.404 122 R N 1.802 122.237 120.500 -0.109 0.000 2.338 122 R HA 0.566 4.899 4.340 -0.011 0.000 0.317 122 R C -1.612 174.760 176.300 0.119 0.000 0.968 122 R CA -0.602 55.508 56.100 0.018 0.000 0.849 122 R CB 0.862 31.175 30.300 0.023 0.000 1.128 122 R HN 0.554 nan 8.270 nan 0.000 0.448 123 L N 2.709 124.087 121.223 0.258 0.000 2.356 123 L HA 0.439 4.773 4.340 -0.011 0.000 0.277 123 L C -1.181 175.850 176.870 0.267 0.000 0.996 123 L CA -0.010 55.008 54.840 0.296 0.000 0.822 123 L CB 2.363 44.699 42.059 0.461 0.000 1.256 123 L HN 0.506 nan 8.230 nan 0.000 0.413 124 S N 5.204 121.018 115.700 0.191 0.000 2.457 124 S HA 0.748 5.211 4.470 -0.011 0.000 0.289 124 S C -0.731 173.997 174.600 0.213 0.000 1.163 124 S CA -0.327 57.967 58.200 0.156 0.000 1.078 124 S CB 0.357 63.593 63.200 0.060 0.000 0.987 124 S HN 0.519 nan 8.310 nan 0.000 0.482 125 F N 0.225 120.167 119.950 -0.013 0.000 2.650 125 F HA 0.689 5.208 4.527 -0.014 0.000 0.320 125 F C -0.811 174.974 175.800 -0.025 0.000 1.091 125 F CA -1.660 56.320 58.000 -0.033 0.000 0.962 125 F CB 0.993 39.957 39.000 -0.060 0.000 1.363 125 F HN 0.266 nan 8.300 nan 0.000 0.482 126 M N 2.956 122.537 119.600 -0.032 0.000 2.227 126 M HA 0.357 4.830 4.480 -0.011 0.000 0.349 126 M C -0.871 175.285 176.300 -0.240 0.000 1.443 126 M CA 0.008 55.237 55.300 -0.118 0.000 1.110 126 M CB 0.542 33.154 32.600 0.019 0.000 1.773 126 M HN 0.707 nan 8.290 nan 0.000 0.463 127 c N 3.916 122.333 118.600 -0.305 0.000 2.924 127 c HA 0.249 4.812 4.570 -0.011 0.000 0.400 127 c C -1.196 172.814 174.090 -0.134 0.000 1.032 127 c CA -0.973 55.199 56.329 -0.262 0.000 1.236 127 c CB 1.106 43.267 42.510 -0.583 0.000 1.660 127 c HN 0.877 nan 8.230 nan 0.000 0.510 128 D N 7.000 127.365 120.400 -0.057 0.000 2.365 128 D HA 0.336 4.970 4.640 -0.011 0.000 0.237 128 D C -1.277 175.003 176.300 -0.033 0.000 1.190 128 D CA -1.680 52.296 54.000 -0.040 0.000 0.867 128 D CB 1.406 42.190 40.800 -0.028 0.000 1.050 128 D HN 0.530 nan 8.370 nan 0.000 0.491 129 P HA 0.042 nan 4.420 nan 0.000 0.255 129 P C -0.159 177.096 177.300 -0.075 0.000 1.357 129 P CA -0.240 62.840 63.100 -0.032 0.000 0.839 129 P CB -0.259 31.462 31.700 0.036 0.000 1.356 130 T N 0.884 115.402 114.554 -0.059 0.000 2.866 130 T HA 0.271 4.614 4.350 -0.011 0.000 0.293 130 T C 1.524 176.171 174.700 -0.089 0.000 1.005 130 T CA 1.589 63.656 62.100 -0.055 0.000 1.162 130 T CB -0.216 68.627 68.868 -0.041 0.000 0.968 130 T HN 0.407 nan 8.240 nan 0.000 0.530 131 G N 2.089 110.845 108.800 -0.075 0.000 2.179 131 G HA2 -0.278 3.675 3.960 -0.011 0.000 0.220 131 G HA3 -0.278 3.675 3.960 -0.011 0.000 0.220 131 G C 1.043 175.876 174.900 -0.111 0.000 0.990 131 G CA 0.139 45.186 45.100 -0.089 0.000 0.646 131 G HN 0.683 nan 8.290 nan 0.000 0.517 132 V N 2.098 121.940 119.914 -0.120 0.000 2.594 132 V HA -0.005 4.108 4.120 -0.011 0.000 0.253 132 V C 1.938 178.044 176.094 0.019 0.000 1.069 132 V CA 2.709 64.951 62.300 -0.096 0.000 1.082 132 V CB -0.170 31.645 31.823 -0.012 0.000 0.680 132 V HN 0.652 nan 8.190 nan 0.000 0.469 133 D N 0.158 120.571 120.400 0.021 0.000 2.676 133 D HA 0.107 4.741 4.640 -0.011 0.000 0.239 133 D C 0.361 176.664 176.300 0.004 0.000 1.213 133 D CA 0.594 54.611 54.000 0.028 0.000 0.835 133 D CB -0.178 40.640 40.800 0.031 0.000 1.009 133 D HN 0.577 nan 8.370 nan 0.000 0.479 134 S N -1.907 113.786 115.700 -0.011 0.000 2.661 134 S HA 0.368 4.831 4.470 -0.011 0.000 0.285 134 S C 0.780 175.369 174.600 -0.018 0.000 1.138 134 S CA -0.807 57.383 58.200 -0.017 0.000 0.855 134 S CB 2.407 65.590 63.200 -0.028 0.000 1.136 134 S HN -0.090 nan 8.310 nan 0.000 0.484 135 E N 0.592 120.782 120.200 -0.016 0.000 2.085 135 E HA -0.153 4.190 4.350 -0.011 0.000 0.194 135 E C 1.300 177.886 176.600 -0.024 0.000 0.994 135 E CA 1.890 58.282 56.400 -0.014 0.000 0.801 135 E CB -0.166 29.527 29.700 -0.011 0.000 0.743 135 E HN 0.724 nan 8.360 nan 0.000 0.453 136 E N -0.424 119.756 120.200 -0.034 0.000 2.152 136 E HA 0.153 4.496 4.350 -0.011 0.000 0.192 136 E C 0.926 177.483 176.600 -0.072 0.000 0.983 136 E CA 0.754 57.127 56.400 -0.044 0.000 0.818 136 E CB -0.090 29.584 29.700 -0.043 0.000 0.758 136 E HN 0.381 nan 8.360 nan 0.000 0.467 137 G N -0.008 108.736 108.800 -0.093 0.000 2.681 137 G HA2 0.013 3.966 3.960 -0.011 0.000 0.220 137 G HA3 0.013 3.966 3.960 -0.011 0.000 0.220 137 G C -0.272 174.471 174.900 -0.262 0.000 1.353 137 G CA -0.578 44.421 45.100 -0.169 0.000 0.872 137 G HN 0.579 nan 8.290 nan 0.000 0.557 138 A N -1.145 121.364 122.820 -0.518 0.000 2.311 138 A HA 0.958 5.271 4.320 -0.011 0.000 0.334 138 A C 0.220 177.505 177.584 -0.497 0.000 1.139 138 A CA 0.607 52.296 52.037 -0.579 0.000 0.830 138 A CB 1.606 20.085 19.000 -0.868 0.000 1.234 138 A HN 1.688 nan 8.150 nan 0.000 0.483 139 T N 0.341 114.761 114.554 -0.223 0.000 2.848 139 T HA 0.569 4.912 4.350 -0.011 0.000 0.285 139 T C -0.922 173.828 174.700 0.082 0.000 0.995 139 T CA -0.244 61.835 62.100 -0.035 0.000 0.970 139 T CB 0.820 69.676 68.868 -0.021 0.000 0.976 139 T HN 0.746 nan 8.240 nan 0.000 0.441 140 c N 2.103 120.836 118.600 0.223 0.000 3.090 140 c HA 0.989 5.552 4.570 -0.011 0.000 0.305 140 c C -0.378 173.853 174.090 0.236 0.000 1.292 140 c CA -0.595 55.897 56.329 0.272 0.000 1.482 140 c CB 1.425 44.182 42.510 0.411 0.000 1.897 140 c HN 1.114 nan 8.230 nan 0.000 0.469 141 A N 0.864 123.822 122.820 0.231 0.000 2.515 141 A HA 0.908 5.221 4.320 -0.011 0.000 0.298 141 A C -1.501 176.106 177.584 0.039 0.000 1.059 141 A CA -0.493 51.594 52.037 0.084 0.000 0.698 141 A CB 1.703 20.732 19.000 0.049 0.000 1.289 141 A HN 1.579 nan 8.150 nan 0.000 0.404 142 V N 2.596 122.398 119.914 -0.186 0.000 2.752 142 V HA 0.603 4.717 4.120 -0.011 0.000 0.302 142 V C -1.065 174.834 176.094 -0.325 0.000 1.133 142 V CA -0.681 61.423 62.300 -0.327 0.000 0.919 142 V CB 1.935 33.266 31.823 -0.821 0.000 1.026 142 V HN 1.095 nan 8.190 nan 0.000 0.429 143 K N 5.357 125.613 120.400 -0.239 0.000 2.123 143 K HA 0.765 5.079 4.320 -0.011 0.000 0.259 143 K C -1.475 174.987 176.600 -0.230 0.000 0.960 143 K CA -0.510 55.710 56.287 -0.112 0.000 0.872 143 K CB 1.839 34.320 32.500 -0.031 0.000 1.079 143 K HN 0.424 nan 8.250 nan 0.000 0.440 144 F N 0.098 120.086 119.950 0.063 0.000 2.520 144 F HA 0.652 5.170 4.527 -0.014 0.000 0.322 144 F C 0.470 176.377 175.800 0.179 0.000 1.103 144 F CA -0.321 57.773 58.000 0.157 0.000 0.926 144 F CB 2.841 42.000 39.000 0.265 0.000 1.154 144 F HN 0.888 nan 8.300 nan 0.000 0.453 145 G N 0.267 109.282 108.800 0.360 0.000 2.506 145 G HA2 0.379 4.333 3.960 -0.011 0.000 0.292 145 G HA3 0.379 4.333 3.960 -0.011 0.000 0.292 145 G C -1.694 173.384 174.900 0.298 0.000 1.425 145 G CA -0.903 44.368 45.100 0.285 0.000 0.788 145 G HN 0.571 nan 8.290 nan 0.000 0.490 146 S N -0.199 115.671 115.700 0.284 0.000 2.533 146 S HA 0.113 4.576 4.470 -0.011 0.000 0.282 146 S C 1.055 175.864 174.600 0.349 0.000 1.304 146 S CA -0.185 58.215 58.200 0.334 0.000 1.063 146 S CB 0.173 63.592 63.200 0.366 0.000 0.881 146 S HN 0.555 nan 8.310 nan 0.000 0.493 147 W N 4.744 126.129 121.300 0.140 0.000 2.381 147 W HA -0.071 4.589 4.660 0.001 0.000 0.301 147 W C 1.390 177.947 176.519 0.064 0.000 1.205 147 W CA 1.821 59.193 57.345 0.045 0.000 1.285 147 W CB -0.049 29.411 29.460 -0.001 0.000 1.133 147 W HN 0.730 nan 8.180 nan 0.000 0.521 148 V N -3.324 116.715 119.914 0.207 0.000 3.605 148 V HA 0.233 4.347 4.120 -0.011 0.000 0.284 148 V C -0.575 175.508 176.094 -0.019 0.000 1.386 148 V CA -0.123 62.197 62.300 0.033 0.000 1.053 148 V CB -0.908 30.849 31.823 -0.111 0.000 0.857 148 V HN -0.034 nan 8.190 nan 0.000 0.436 149 Y N 2.585 123.024 120.300 0.232 0.000 2.331 149 Y HA 0.701 5.244 4.550 -0.012 0.000 0.338 149 Y C 1.091 176.753 175.900 -0.397 0.000 0.992 149 Y CA -0.248 57.860 58.100 0.013 0.000 1.121 149 Y CB 1.592 40.089 38.460 0.060 0.000 1.184 149 Y HN 0.297 nan 8.280 nan 0.000 0.469 150 S N 0.781 116.119 115.700 -0.604 0.000 2.634 150 S HA 0.267 4.730 4.470 -0.011 0.000 0.261 150 S C 1.599 175.887 174.600 -0.519 0.000 1.271 150 S CA -0.261 57.238 58.200 -1.169 0.000 0.985 150 S CB 0.899 63.606 63.200 -0.820 0.000 0.968 150 S HN 0.923 nan 8.310 nan 0.000 0.568 151 G N -0.136 108.333 108.800 -0.551 0.000 2.485 151 G HA2 -0.135 3.818 3.960 -0.011 0.000 0.221 151 G HA3 -0.135 3.818 3.960 -0.011 0.000 0.221 151 G C 0.735 175.515 174.900 -0.199 0.000 1.115 151 G CA 0.564 45.451 45.100 -0.354 0.000 0.751 151 G HN 0.623 nan 8.290 nan 0.000 0.567 152 F N 0.535 120.429 119.950 -0.094 0.000 2.558 152 F HA 0.218 4.739 4.527 -0.011 0.000 0.298 152 F C 2.376 178.152 175.800 -0.040 0.000 1.119 152 F CA 0.621 58.591 58.000 -0.051 0.000 1.451 152 F CB 0.027 39.005 39.000 -0.037 0.000 1.091 152 F HN 0.191 nan 8.300 nan 0.000 0.563 153 E N -0.530 119.739 120.200 0.114 0.000 2.279 153 E HA 0.289 4.632 4.350 -0.011 0.000 0.199 153 E C 0.232 176.804 176.600 -0.046 0.000 0.893 153 E CA 0.445 56.875 56.400 0.051 0.000 0.978 153 E CB 0.665 30.468 29.700 0.173 0.000 0.964 153 E HN 0.064 nan 8.360 nan 0.000 0.486 154 I N 1.630 122.187 120.570 -0.021 0.000 2.418 154 I HA 0.278 4.442 4.170 -0.011 0.000 0.287 154 I C -0.920 175.199 176.117 0.004 0.000 1.008 154 I CA -0.870 60.422 61.300 -0.013 0.000 1.104 154 I CB 1.641 39.661 38.000 0.033 0.000 1.264 154 I HN -0.010 nan 8.210 nan 0.000 0.438 155 D N 6.490 126.901 120.400 0.018 0.000 2.217 155 D HA 0.639 5.272 4.640 -0.011 0.000 0.248 155 D C -0.919 175.414 176.300 0.055 0.000 1.008 155 D CA -0.146 53.868 54.000 0.024 0.000 0.914 155 D CB 1.654 42.468 40.800 0.024 0.000 1.182 155 D HN 0.287 nan 8.370 nan 0.000 0.451 156 L N 1.754 123.012 121.223 0.059 0.000 2.342 156 L HA 0.561 4.894 4.340 -0.011 0.000 0.271 156 L C 0.031 176.940 176.870 0.066 0.000 1.008 156 L CA -0.898 53.989 54.840 0.079 0.000 0.818 156 L CB 1.832 43.951 42.059 0.100 0.000 1.296 156 L HN 0.426 nan 8.230 nan 0.000 0.427 157 K N -0.320 120.121 120.400 0.068 0.000 2.509 157 K HA 0.769 5.083 4.320 -0.011 0.000 0.266 157 K C -1.080 175.553 176.600 0.054 0.000 0.987 157 K CA -0.784 55.536 56.287 0.056 0.000 0.868 157 K CB 2.140 34.667 32.500 0.045 0.000 1.421 157 K HN 0.541 nan 8.250 nan 0.000 0.444 158 T N -2.268 112.315 114.554 0.048 0.000 2.918 158 T HA 0.205 4.549 4.350 -0.011 0.000 0.286 158 T C 0.066 174.785 174.700 0.031 0.000 1.026 158 T CA -0.558 61.568 62.100 0.044 0.000 1.031 158 T CB 1.622 70.524 68.868 0.057 0.000 1.046 158 T HN 0.712 nan 8.240 nan 0.000 0.479 159 D N 0.070 120.484 120.400 0.023 0.000 2.305 159 D HA 0.135 4.769 4.640 -0.011 0.000 0.206 159 D C 0.476 176.787 176.300 0.019 0.000 0.974 159 D CA 0.690 54.700 54.000 0.016 0.000 0.871 159 D CB 0.482 41.287 40.800 0.008 0.000 0.947 159 D HN 0.761 nan 8.370 nan 0.000 0.516 160 T N -1.774 112.795 114.554 0.026 0.000 2.886 160 T HA 0.192 4.535 4.350 -0.011 0.000 0.330 160 T C -0.850 173.871 174.700 0.036 0.000 1.488 160 T CA -0.677 61.439 62.100 0.027 0.000 1.054 160 T CB 1.228 70.110 68.868 0.024 0.000 1.348 160 T HN -0.307 nan 8.240 nan 0.000 0.489 161 D N 1.174 121.592 120.400 0.031 0.000 2.347 161 D HA 0.097 4.730 4.640 -0.011 0.000 0.215 161 D C 0.401 176.721 176.300 0.033 0.000 0.976 161 D CA 0.783 54.802 54.000 0.033 0.000 0.884 161 D CB 0.276 41.090 40.800 0.023 0.000 0.915 161 D HN 0.306 nan 8.370 nan 0.000 0.526 162 Q N 0.720 120.538 119.800 0.031 0.000 2.296 162 Q HA 0.242 4.575 4.340 -0.011 0.000 0.257 162 Q C -0.229 175.794 176.000 0.039 0.000 0.942 162 Q CA -0.445 55.374 55.803 0.027 0.000 0.939 162 Q CB 1.723 30.474 28.738 0.021 0.000 1.198 162 Q HN -0.047 nan 8.270 nan 0.000 0.429 163 V N 2.864 122.800 119.914 0.036 0.000 2.585 163 V HA -0.060 4.053 4.120 -0.011 0.000 0.296 163 V C 0.608 176.726 176.094 0.039 0.000 1.035 163 V CA -0.171 62.160 62.300 0.052 0.000 1.084 163 V CB 0.754 32.592 31.823 0.025 0.000 0.953 163 V HN 0.629 nan 8.190 nan 0.000 0.483 164 D N 4.574 125.003 120.400 0.049 0.000 2.346 164 D HA 0.105 4.738 4.640 -0.011 0.000 0.260 164 D C 0.498 176.819 176.300 0.036 0.000 1.252 164 D CA 0.270 54.292 54.000 0.038 0.000 0.895 164 D CB 0.824 41.647 40.800 0.040 0.000 1.097 164 D HN 0.482 nan 8.370 nan 0.000 0.489 165 L N 2.878 124.123 121.223 0.037 0.000 2.728 165 L HA 0.016 4.349 4.340 -0.011 0.000 0.238 165 L C 2.087 179.010 176.870 0.088 0.000 1.143 165 L CA -0.082 54.792 54.840 0.058 0.000 0.937 165 L CB 0.081 42.144 42.059 0.006 0.000 1.225 165 L HN 0.318 nan 8.230 nan 0.000 0.507 166 S N -1.860 113.878 115.700 0.065 0.000 2.474 166 S HA -0.059 4.405 4.470 -0.011 0.000 0.235 166 S C 1.466 176.113 174.600 0.078 0.000 0.997 166 S CA 0.801 59.041 58.200 0.066 0.000 0.949 166 S CB -0.056 63.175 63.200 0.052 0.000 0.766 166 S HN 0.308 nan 8.310 nan 0.000 0.517 167 S N -0.096 115.651 115.700 0.078 0.000 2.593 167 S HA 0.305 4.769 4.470 -0.011 0.000 0.236 167 S C -0.196 174.458 174.600 0.090 0.000 0.991 167 S CA -0.740 57.501 58.200 0.069 0.000 0.963 167 S CB -0.268 62.950 63.200 0.030 0.000 0.865 167 S HN 0.613 nan 8.310 nan 0.000 0.488 168 Y N 2.995 123.311 120.300 0.025 0.000 2.717 168 Y HA 0.072 4.615 4.550 -0.011 0.000 0.330 168 Y C 0.176 176.140 175.900 0.107 0.000 1.217 168 Y CA -0.744 57.389 58.100 0.055 0.000 1.506 168 Y CB 0.081 38.565 38.460 0.040 0.000 1.268 168 Y HN 0.321 nan 8.280 nan 0.000 0.561 169 Y N 6.505 126.446 120.300 -0.598 0.000 2.677 169 Y HA 0.200 4.744 4.550 -0.009 0.000 0.335 169 Y C 0.927 176.721 175.900 -0.176 0.000 1.162 169 Y CA -0.419 57.473 58.100 -0.347 0.000 1.483 169 Y CB 0.439 38.674 38.460 -0.376 0.000 1.209 169 Y HN 0.776 nan 8.280 nan 0.000 0.528 170 A N 3.626 126.256 122.820 -0.317 0.000 2.067 170 A HA -0.071 4.242 4.320 -0.011 0.000 0.219 170 A C 1.654 178.972 177.584 -0.443 0.000 1.158 170 A CA 1.551 53.440 52.037 -0.246 0.000 0.661 170 A CB -0.287 18.645 19.000 -0.114 0.000 0.801 170 A HN 0.626 nan 8.150 nan 0.000 0.452 171 S N -0.175 114.900 115.700 -1.041 0.000 2.562 171 S HA 0.243 4.707 4.470 -0.011 0.000 0.246 171 S C 0.462 174.615 174.600 -0.745 0.000 1.056 171 S CA -0.108 57.625 58.200 -0.779 0.000 1.042 171 S CB -0.066 62.829 63.200 -0.509 0.000 0.822 171 S HN 0.490 nan 8.310 nan 0.000 0.465 172 S N 1.659 116.990 115.700 -0.614 0.000 2.576 172 S HA 0.120 4.584 4.470 -0.011 0.000 0.272 172 S C 1.400 175.976 174.600 -0.040 0.000 1.352 172 S CA -0.219 57.952 58.200 -0.048 0.000 1.021 172 S CB 0.417 63.679 63.200 0.103 0.000 0.887 172 S HN 0.220 nan 8.310 nan 0.000 0.542 173 K N 1.643 122.003 120.400 -0.067 0.000 2.283 173 K HA -0.011 4.302 4.320 -0.011 0.000 0.202 173 K C -0.432 175.851 176.600 -0.530 0.000 1.048 173 K CA 1.098 57.172 56.287 -0.356 0.000 0.948 173 K CB -0.244 31.922 32.500 -0.557 0.000 0.742 173 K HN 0.635 nan 8.250 nan 0.000 0.458 174 Y N 1.272 121.679 120.300 0.178 0.000 2.376 174 Y HA 0.192 4.735 4.550 -0.012 0.000 0.340 174 Y C 0.071 176.121 175.900 0.251 0.000 0.965 174 Y CA -1.577 56.660 58.100 0.228 0.000 1.078 174 Y CB 1.293 39.919 38.460 0.276 0.000 1.193 174 Y HN -0.015 nan 8.280 nan 0.000 0.452 175 E N 2.684 123.062 120.200 0.297 0.000 2.266 175 E HA 0.496 4.840 4.350 -0.011 0.000 0.277 175 E C -0.951 175.700 176.600 0.085 0.000 1.018 175 E CA -0.788 55.711 56.400 0.164 0.000 0.840 175 E CB 1.370 31.128 29.700 0.097 0.000 1.082 175 E HN 0.359 nan 8.360 nan 0.000 0.395 176 I N 4.206 124.691 120.570 -0.142 0.000 2.352 176 I HA 0.022 4.185 4.170 -0.011 0.000 0.290 176 I C 1.036 177.117 176.117 -0.059 0.000 1.036 176 I CA -0.244 60.961 61.300 -0.157 0.000 1.336 176 I CB 0.626 38.371 38.000 -0.425 0.000 1.407 176 I HN 0.815 nan 8.210 nan 0.000 0.497 177 L N 4.457 125.683 121.223 0.005 0.000 2.145 177 L HA 0.031 4.364 4.340 -0.011 0.000 0.201 177 L C 0.821 177.685 176.870 -0.011 0.000 1.075 177 L CA 0.735 55.575 54.840 -0.000 0.000 0.773 177 L CB -0.231 41.833 42.059 0.008 0.000 0.936 177 L HN 0.788 nan 8.230 nan 0.000 0.451 178 S N -1.347 114.351 115.700 -0.003 0.000 2.588 178 S HA 0.798 5.261 4.470 -0.011 0.000 0.269 178 S C -1.039 173.555 174.600 -0.009 0.000 1.157 178 S CA -0.436 57.758 58.200 -0.011 0.000 0.824 178 S CB 2.522 65.721 63.200 -0.003 0.000 1.126 178 S HN 0.112 nan 8.310 nan 0.000 0.464 179 A N 1.367 124.177 122.820 -0.018 0.000 2.466 179 A HA 0.797 5.110 4.320 -0.011 0.000 0.284 179 A C -0.295 177.280 177.584 -0.014 0.000 1.049 179 A CA -0.306 51.717 52.037 -0.023 0.000 0.760 179 A CB 0.917 19.890 19.000 -0.045 0.000 1.274 179 A HN 1.681 nan 8.150 nan 0.000 0.412 180 T N -0.142 114.403 114.554 -0.014 0.000 2.924 180 T HA 0.768 5.112 4.350 -0.011 0.000 0.291 180 T C -0.706 173.990 174.700 -0.007 0.000 1.045 180 T CA -0.683 61.416 62.100 -0.001 0.000 1.015 180 T CB 1.676 70.546 68.868 0.004 0.000 1.103 180 T HN 0.950 nan 8.240 nan 0.000 0.496 181 Q N 0.676 120.491 119.800 0.024 0.000 2.309 181 Q HA 0.626 4.959 4.340 -0.011 0.000 0.270 181 Q C -1.528 174.508 176.000 0.059 0.000 1.023 181 Q CA -0.875 54.958 55.803 0.050 0.000 0.758 181 Q CB 1.823 30.644 28.738 0.139 0.000 1.247 181 Q HN 0.623 nan 8.270 nan 0.000 0.455 182 T N 2.183 116.768 114.554 0.053 0.000 2.879 182 T HA 0.344 4.687 4.350 -0.011 0.000 0.290 182 T C -0.696 174.038 174.700 0.056 0.000 0.993 182 T CA -0.713 61.414 62.100 0.045 0.000 0.975 182 T CB 1.517 70.400 68.868 0.026 0.000 0.981 182 T HN 0.577 nan 8.240 nan 0.000 0.439 183 R N 2.856 123.389 120.500 0.056 0.000 2.489 183 R HA 0.220 4.553 4.340 -0.011 0.000 0.287 183 R C -0.437 175.883 176.300 0.033 0.000 1.053 183 R CA 0.333 56.466 56.100 0.055 0.000 1.036 183 R CB 0.408 30.738 30.300 0.049 0.000 0.966 183 R HN 0.647 nan 8.270 nan 0.000 0.432 184 Q N 2.168 121.987 119.800 0.031 0.000 2.484 184 Q HA 0.495 4.828 4.340 -0.011 0.000 0.285 184 Q C -1.397 174.600 176.000 -0.005 0.000 1.097 184 Q CA -1.176 54.630 55.803 0.006 0.000 0.802 184 Q CB 2.923 31.659 28.738 -0.004 0.000 1.444 184 Q HN 0.354 nan 8.270 nan 0.000 0.429 185 V N 1.140 121.033 119.914 -0.035 0.000 2.604 185 V HA 0.517 4.630 4.120 -0.011 0.000 0.305 185 V C -0.771 175.252 176.094 -0.119 0.000 1.043 185 V CA -0.637 61.619 62.300 -0.074 0.000 0.888 185 V CB 1.787 33.556 31.823 -0.089 0.000 0.995 185 V HN 0.722 nan 8.190 nan 0.000 0.429 186 Q N 1.707 121.403 119.800 -0.174 0.000 2.462 186 Q HA 0.535 4.868 4.340 -0.011 0.000 0.285 186 Q C -1.536 174.199 176.000 -0.442 0.000 1.035 186 Q CA -0.762 54.865 55.803 -0.294 0.000 0.799 186 Q CB 2.733 31.258 28.738 -0.355 0.000 1.452 186 Q HN 0.792 nan 8.270 nan 0.000 0.404 187 H N 0.604 119.434 119.070 -0.401 0.000 2.529 187 H HA 0.446 4.995 4.556 -0.011 0.000 0.348 187 H C -1.172 173.788 175.328 -0.613 0.000 1.152 187 H CA -0.190 55.682 56.048 -0.292 0.000 1.202 187 H CB 1.129 30.801 29.762 -0.150 0.000 1.562 187 H HN 0.536 nan 8.280 nan 0.000 0.515 188 Y N -0.593 119.725 120.300 0.030 0.000 2.536 188 Y HA 0.080 4.624 4.550 -0.009 0.000 0.347 188 Y C 1.592 177.470 175.900 -0.038 0.000 1.000 188 Y CA -0.706 57.349 58.100 -0.075 0.000 1.051 188 Y CB 1.770 40.077 38.460 -0.256 0.000 1.259 188 Y HN 0.543 nan 8.280 nan 0.000 0.468 189 S N 0.032 115.794 115.700 0.103 0.000 2.383 189 S HA -0.247 4.216 4.470 -0.011 0.000 0.229 189 S C 1.996 176.622 174.600 0.044 0.000 1.030 189 S CA 1.790 60.022 58.200 0.052 0.000 1.002 189 S CB -0.595 62.630 63.200 0.042 0.000 0.829 189 S HN 0.924 nan 8.310 nan 0.000 0.467 190 C N 0.334 119.650 119.300 0.028 0.000 2.422 190 C HA 0.132 4.585 4.460 -0.011 0.000 0.279 190 C C 1.117 176.135 174.990 0.048 0.000 1.305 190 C CA -1.327 57.697 59.018 0.011 0.000 1.757 190 C CB -1.768 25.941 27.740 -0.051 0.000 1.962 190 C HN 0.514 nan 8.230 nan 0.000 0.499 191 C N -0.021 119.332 119.300 0.088 0.000 2.783 191 C HA 0.504 4.958 4.460 -0.011 0.000 0.312 191 C C -1.466 173.634 174.990 0.184 0.000 1.182 191 C CA -0.581 58.526 59.018 0.149 0.000 1.432 191 C CB 1.464 29.343 27.740 0.232 0.000 1.933 191 C HN 0.210 nan 8.230 nan 0.000 0.473 192 P HA -0.003 nan 4.420 nan 0.000 0.222 192 P C 0.011 177.481 177.300 0.282 0.000 1.153 192 P CA 1.136 64.344 63.100 0.180 0.000 0.798 192 P CB 0.250 32.035 31.700 0.142 0.000 0.796 193 E N 1.343 121.696 120.200 0.254 0.000 2.373 193 E HA 0.204 4.547 4.350 -0.011 0.000 0.263 193 E C -2.145 174.469 176.600 0.022 0.000 1.073 193 E CA -2.061 54.402 56.400 0.104 0.000 0.894 193 E CB -0.575 29.112 29.700 -0.021 0.000 1.008 193 E HN 0.240 nan 8.360 nan 0.000 0.420 194 P HA 0.129 nan 4.420 nan 0.000 0.282 194 P C -1.279 175.873 177.300 -0.246 0.000 1.249 194 P CA -0.269 62.533 63.100 -0.498 0.000 0.806 194 P CB 0.486 31.801 31.700 -0.643 0.000 0.984 195 Y N 1.102 121.306 120.300 -0.160 0.000 2.377 195 Y HA 0.329 4.872 4.550 -0.012 0.000 0.339 195 Y C 0.673 176.559 175.900 -0.024 0.000 1.011 195 Y CA -0.828 57.247 58.100 -0.042 0.000 1.093 195 Y CB 1.307 39.793 38.460 0.043 0.000 1.201 195 Y HN 0.155 nan 8.280 nan 0.000 0.455 196 I N 3.206 123.817 120.570 0.069 0.000 2.440 196 I HA 0.251 4.415 4.170 -0.011 0.000 0.294 196 I C -0.317 175.872 176.117 0.120 0.000 0.995 196 I CA -0.748 60.587 61.300 0.058 0.000 1.306 196 I CB 0.966 38.978 38.000 0.021 0.000 1.407 196 I HN 0.702 nan 8.210 nan 0.000 0.501 197 D N 3.836 124.299 120.400 0.106 0.000 2.581 197 D HA 0.554 5.188 4.640 -0.011 0.000 0.232 197 D C -1.256 175.126 176.300 0.137 0.000 1.143 197 D CA -0.635 53.448 54.000 0.138 0.000 0.881 197 D CB 2.006 42.872 40.800 0.109 0.000 1.500 197 D HN 0.121 nan 8.370 nan 0.000 0.458 198 V N 1.477 121.514 119.914 0.205 0.000 2.347 198 V HA 0.399 4.512 4.120 -0.011 0.000 0.280 198 V C -0.427 175.785 176.094 0.197 0.000 1.021 198 V CA -0.810 61.613 62.300 0.205 0.000 0.847 198 V CB 0.879 32.872 31.823 0.284 0.000 0.990 198 V HN 0.626 nan 8.190 nan 0.000 0.444 199 N N 4.164 122.922 118.700 0.097 0.000 2.422 199 N HA 0.398 5.131 4.740 -0.011 0.000 0.266 199 N C -0.913 174.587 175.510 -0.017 0.000 1.007 199 N CA -0.432 52.639 53.050 0.035 0.000 0.941 199 N CB 1.331 39.824 38.487 0.010 0.000 1.115 199 N HN 0.580 nan 8.380 nan 0.000 0.492 200 L N 5.304 126.473 121.223 -0.090 0.000 2.255 200 L HA 0.521 4.855 4.340 -0.011 0.000 0.289 200 L C -1.358 175.435 176.870 -0.128 0.000 1.046 200 L CA -0.535 54.191 54.840 -0.190 0.000 0.816 200 L CB 0.864 42.662 42.059 -0.435 0.000 1.197 200 L HN 0.279 nan 8.230 nan 0.000 0.427 201 V N 6.269 126.142 119.914 -0.068 0.000 2.357 201 V HA 0.508 4.622 4.120 -0.011 0.000 0.284 201 V C -0.312 175.785 176.094 0.006 0.000 1.018 201 V CA -0.587 61.705 62.300 -0.015 0.000 0.841 201 V CB 1.617 33.441 31.823 0.003 0.000 0.991 201 V HN 0.528 nan 8.190 nan 0.000 0.437 202 V N 5.742 125.692 119.914 0.059 0.000 2.448 202 V HA 0.486 4.600 4.120 -0.011 0.000 0.295 202 V C -0.065 176.165 176.094 0.227 0.000 1.025 202 V CA -0.951 61.412 62.300 0.105 0.000 0.859 202 V CB 1.857 33.726 31.823 0.076 0.000 0.988 202 V HN 0.757 nan 8.190 nan 0.000 0.431 203 K N 5.626 126.124 120.400 0.164 0.000 2.206 203 K HA 0.754 5.067 4.320 -0.011 0.000 0.264 203 K C -1.002 175.723 176.600 0.209 0.000 0.967 203 K CA -0.277 56.087 56.287 0.127 0.000 0.844 203 K CB 2.091 34.607 32.500 0.026 0.000 1.099 203 K HN 0.667 nan 8.250 nan 0.000 0.441 204 F N -0.325 119.617 119.950 -0.014 0.000 2.686 204 F HA 0.636 5.157 4.527 -0.009 0.000 0.311 204 F C -1.041 174.788 175.800 0.048 0.000 1.128 204 F CA -1.371 56.633 58.000 0.007 0.000 0.946 204 F CB 1.418 40.420 39.000 0.004 0.000 1.336 204 F HN 0.507 nan 8.300 nan 0.000 0.457 205 R N 0.076 120.705 120.500 0.215 0.000 2.781 205 R HA 0.499 4.833 4.340 -0.011 0.000 0.269 205 R C -1.639 174.868 176.300 0.345 0.000 1.025 205 R CA -1.090 55.107 56.100 0.161 0.000 0.914 205 R CB 1.716 32.041 30.300 0.043 0.000 1.236 205 R HN 0.763 nan 8.270 nan 0.000 0.465 206 E N 2.010 122.376 120.200 0.276 0.000 2.414 206 E HA 0.001 4.344 4.350 -0.011 0.000 0.263 206 E C -0.102 176.534 176.600 0.061 0.000 1.000 206 E CA -0.059 56.425 56.400 0.141 0.000 0.914 206 E CB 0.714 30.460 29.700 0.077 0.000 0.948 206 E HN 0.417 nan 8.360 nan 0.000 0.444 207 R N 2.743 123.243 120.500 -0.001 0.000 2.801 207 R HA 0.451 4.784 4.340 -0.011 0.000 0.273 207 R C 0.176 176.471 176.300 -0.009 0.000 1.080 207 R CA -0.435 55.667 56.100 0.003 0.000 1.197 207 R CB 0.752 31.038 30.300 -0.024 0.000 1.109 207 R HN 0.670 nan 8.270 nan 0.000 0.535 208 R N 0.000 120.497 120.500 -0.005 0.000 2.786 208 R HA 0.000 4.333 4.340 -0.011 0.000 0.208 208 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 208 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535