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 3kpx_1_A DATA FIRST_RESID 10 DATA SEQUENCE VKLKTNFEDP KWVNRHKFMF NFLDINGNGK ITLDEIVSKA SDDICAKLGA DATA SEQUENCE TPAQTQRHQE AVEAFFKKIG LDYGKEVEFP AFVNGWKELA KHDLKLWSQN DATA SEQUENCE KKSLIRNWGE AVFDIFDKDG SGSISLDEWK TYGGISGICP SDEDAEKTFK DATA SEQUENCE HCDLDNSGKL DVDEMTRQHL GFWYTLDPNA DGLYGNFVP 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.087 176.094 -0.012 0.000 1.182 10 V CA 0.000 62.274 62.300 -0.044 0.000 1.235 10 V CB 0.000 31.656 31.823 -0.278 0.000 1.184 11 K N 4.333 124.712 120.400 -0.035 0.000 2.144 11 K HA 0.765 5.088 4.320 0.004 0.000 0.270 11 K C -0.027 176.560 176.600 -0.022 0.000 1.005 11 K CA -0.392 55.886 56.287 -0.015 0.000 0.932 11 K CB 1.486 33.973 32.500 -0.022 0.000 1.021 11 K HN 0.524 nan 8.250 nan 0.000 0.462 12 L N 0.598 121.819 121.223 -0.004 0.000 2.638 12 L HA 0.191 4.533 4.340 0.004 0.000 0.232 12 L C 0.080 176.921 176.870 -0.049 0.000 1.099 12 L CA -0.214 54.629 54.840 0.003 0.000 0.883 12 L CB 0.158 42.248 42.059 0.053 0.000 1.136 12 L HN 0.638 nan 8.230 nan 0.000 0.492 13 K N 1.381 121.734 120.400 -0.077 0.000 2.249 13 K HA 0.244 4.567 4.320 0.004 0.000 0.280 13 K C 0.326 176.794 176.600 -0.220 0.000 1.033 13 K CA -0.215 55.987 56.287 -0.142 0.000 0.946 13 K CB 1.203 33.632 32.500 -0.118 0.000 1.005 13 K HN 0.007 nan 8.250 nan 0.000 0.469 14 T N -0.756 113.565 114.554 -0.387 0.000 2.824 14 T HA 0.193 4.545 4.350 0.004 0.000 0.277 14 T C 0.359 174.719 174.700 -0.568 0.000 0.975 14 T CA -0.800 60.925 62.100 -0.625 0.000 0.966 14 T CB 0.739 68.798 68.868 -1.349 0.000 1.054 14 T HN 0.443 nan 8.240 nan 0.000 0.533 15 N N -0.243 118.088 118.700 -0.615 0.000 2.664 15 N HA 0.231 4.973 4.740 0.004 0.000 0.287 15 N C -0.264 175.061 175.510 -0.309 0.000 1.869 15 N CA -0.552 52.287 53.050 -0.353 0.000 0.832 15 N CB -0.236 38.148 38.487 -0.171 0.000 1.293 15 N HN 0.465 nan 8.380 nan 0.000 0.498 16 F N 0.936 120.607 119.950 -0.466 0.000 2.333 16 F HA -0.036 4.493 4.527 0.003 0.000 0.300 16 F C 2.291 178.076 175.800 -0.025 0.000 1.083 16 F CA 0.813 58.505 58.000 -0.513 0.000 1.395 16 F CB -0.029 38.726 39.000 -0.409 0.000 1.056 16 F HN 0.374 nan 8.300 nan 0.000 0.529 17 E N -0.279 120.012 120.200 0.152 0.000 2.474 17 E HA -0.064 4.289 4.350 0.004 0.000 0.194 17 E C 0.032 176.728 176.600 0.161 0.000 1.041 17 E CA 0.125 56.618 56.400 0.156 0.000 0.874 17 E CB -0.690 29.062 29.700 0.088 0.000 0.914 17 E HN 0.194 nan 8.360 nan 0.000 0.498 18 D N 2.628 123.129 120.400 0.170 0.000 2.343 18 D HA 0.071 4.713 4.640 0.004 0.000 0.255 18 D C -1.669 174.767 176.300 0.228 0.000 1.187 18 D CA -2.246 51.851 54.000 0.161 0.000 0.875 18 D CB 1.739 42.616 40.800 0.128 0.000 1.136 18 D HN -0.142 nan 8.370 nan 0.000 0.469 19 P HA -0.122 nan 4.420 nan 0.000 0.221 19 P C 1.190 178.572 177.300 0.137 0.000 1.145 19 P CA 0.944 64.135 63.100 0.153 0.000 0.795 19 P CB 0.270 32.029 31.700 0.099 0.000 0.775 20 K N -1.387 119.085 120.400 0.120 0.000 2.097 20 K HA -0.177 4.145 4.320 0.004 0.000 0.206 20 K C 1.975 178.630 176.600 0.092 0.000 1.049 20 K CA 1.228 57.555 56.287 0.067 0.000 0.933 20 K CB -0.562 31.961 32.500 0.039 0.000 0.717 20 K HN 0.093 nan 8.250 nan 0.000 0.442 21 W N 0.817 122.127 121.300 0.018 0.000 2.407 21 W HA -0.156 4.507 4.660 0.004 0.000 0.305 21 W C 1.570 178.182 176.519 0.155 0.000 1.196 21 W CA 1.110 58.490 57.345 0.059 0.000 1.311 21 W CB -0.291 29.256 29.460 0.144 0.000 1.135 21 W HN -0.191 nan 8.180 nan 0.000 0.514 22 V N 1.779 121.857 119.914 0.274 0.000 2.332 22 V HA -0.372 3.750 4.120 0.004 0.000 0.248 22 V C 2.099 178.259 176.094 0.109 0.000 1.055 22 V CA 2.323 64.713 62.300 0.150 0.000 1.038 22 V CB -1.100 30.893 31.823 0.283 0.000 0.651 22 V HN 0.238 nan 8.190 nan 0.000 0.450 23 N N -0.122 118.611 118.700 0.055 0.000 2.331 23 N HA -0.120 4.622 4.740 0.004 0.000 0.180 23 N C 1.921 177.399 175.510 -0.052 0.000 1.019 23 N CA 1.118 54.167 53.050 -0.001 0.000 0.881 23 N CB -0.423 38.066 38.487 0.004 0.000 0.972 23 N HN 0.501 nan 8.380 nan 0.000 0.435 24 R N 0.161 120.562 120.500 -0.164 0.000 2.073 24 R HA -0.084 4.259 4.340 0.004 0.000 0.234 24 R C 1.624 177.781 176.300 -0.239 0.000 1.134 24 R CA 1.503 57.431 56.100 -0.286 0.000 0.952 24 R CB -0.210 29.785 30.300 -0.508 0.000 0.850 24 R HN 0.356 nan 8.270 nan 0.000 0.433 25 H N -0.440 118.515 119.070 -0.192 0.000 2.423 25 H HA -0.056 4.502 4.556 0.004 0.000 0.297 25 H C 1.887 177.365 175.328 0.250 0.000 1.075 25 H CA 1.587 57.599 56.048 -0.060 0.000 1.342 25 H CB 0.138 29.655 29.762 -0.408 0.000 1.395 25 H HN 0.065 nan 8.280 nan 0.000 0.530 26 K N 0.749 121.207 120.400 0.096 0.000 2.057 26 K HA -0.139 4.184 4.320 0.004 0.000 0.207 26 K C 1.844 178.382 176.600 -0.103 0.000 1.049 26 K CA 1.161 57.145 56.287 -0.506 0.000 0.931 26 K CB -0.657 31.381 32.500 -0.771 0.000 0.714 26 K HN 0.253 nan 8.250 nan 0.000 0.440 27 F N 0.346 120.215 119.950 -0.135 0.000 2.095 27 F HA -0.263 4.266 4.527 0.003 0.000 0.298 27 F C 1.832 177.625 175.800 -0.011 0.000 1.104 27 F CA 1.735 59.674 58.000 -0.101 0.000 1.232 27 F CB -0.097 38.806 39.000 -0.163 0.000 0.987 27 F HN 0.010 nan 8.300 nan 0.000 0.475 28 M N -0.715 119.075 119.600 0.318 0.000 2.175 28 M HA -0.174 4.308 4.480 0.004 0.000 0.264 28 M C 2.224 178.701 176.300 0.295 0.000 1.063 28 M CA 1.351 56.832 55.300 0.303 0.000 1.119 28 M CB -1.741 31.010 32.600 0.252 0.000 1.377 28 M HN 0.323 nan 8.290 nan 0.000 0.415 29 F N 2.233 122.246 119.950 0.105 0.000 2.095 29 F HA -0.262 4.267 4.527 0.004 0.000 0.298 29 F C 2.024 177.750 175.800 -0.124 0.000 1.104 29 F CA 1.673 59.605 58.000 -0.113 0.000 1.232 29 F CB -0.339 38.581 39.000 -0.133 0.000 0.987 29 F HN 0.238 nan 8.300 nan 0.000 0.475 30 N N -0.092 118.624 118.700 0.027 0.000 2.223 30 N HA -0.214 4.528 4.740 0.004 0.000 0.185 30 N C 1.792 177.217 175.510 -0.143 0.000 1.016 30 N CA 1.379 54.373 53.050 -0.094 0.000 0.863 30 N CB -0.864 37.539 38.487 -0.139 0.000 0.983 30 N HN 0.446 nan 8.380 nan 0.000 0.429 31 F N 1.426 121.226 119.950 -0.249 0.000 2.186 31 F HA 0.038 4.567 4.527 0.003 0.000 0.299 31 F C 1.895 177.608 175.800 -0.144 0.000 1.090 31 F CA 0.911 58.810 58.000 -0.169 0.000 1.307 31 F CB -0.179 38.773 39.000 -0.080 0.000 1.019 31 F HN -0.090 nan 8.300 nan 0.000 0.489 32 L N -0.190 120.890 121.223 -0.239 0.000 2.179 32 L HA -0.091 4.251 4.340 0.004 0.000 0.208 32 L C 0.726 177.320 176.870 -0.460 0.000 1.096 32 L CA 0.930 55.537 54.840 -0.387 0.000 0.779 32 L CB -0.675 41.217 42.059 -0.279 0.000 0.922 32 L HN 0.011 nan 8.230 nan 0.000 0.443 33 D N 0.601 120.694 120.400 -0.512 0.000 2.767 33 D HA -0.029 4.613 4.640 0.004 0.000 0.231 33 D C 1.243 177.375 176.300 -0.281 0.000 1.105 33 D CA 0.038 53.771 54.000 -0.445 0.000 1.024 33 D CB 0.145 40.657 40.800 -0.481 0.000 1.123 33 D HN 0.055 nan 8.370 nan 0.000 0.470 34 I N 1.900 122.304 120.570 -0.277 0.000 2.361 34 I HA -0.207 3.965 4.170 0.004 0.000 0.251 34 I C 1.535 177.559 176.117 -0.155 0.000 1.133 34 I CA 1.062 62.229 61.300 -0.223 0.000 1.413 34 I CB -0.192 37.666 38.000 -0.237 0.000 1.073 34 I HN 0.269 nan 8.210 nan 0.000 0.424 35 N N 0.631 119.246 118.700 -0.142 0.000 2.398 35 N HA 0.089 4.831 4.740 0.004 0.000 0.188 35 N C 1.432 176.894 175.510 -0.081 0.000 1.122 35 N CA 0.779 53.770 53.050 -0.099 0.000 0.866 35 N CB -0.547 37.889 38.487 -0.085 0.000 0.970 35 N HN 0.331 nan 8.380 nan 0.000 0.462 36 G N 1.412 110.156 108.800 -0.093 0.000 2.198 36 G HA2 -0.369 3.593 3.960 0.004 0.000 0.260 36 G HA3 -0.369 3.593 3.960 0.004 0.000 0.260 36 G C 0.440 175.321 174.900 -0.031 0.000 1.025 36 G CA 0.524 45.587 45.100 -0.061 0.000 0.769 36 G HN 0.726 nan 8.290 nan 0.000 0.507 37 N N -0.172 118.510 118.700 -0.030 0.000 2.230 37 N HA 0.380 5.122 4.740 0.004 0.000 0.202 37 N C 1.603 177.140 175.510 0.046 0.000 1.119 37 N CA 0.593 53.644 53.050 0.001 0.000 0.851 37 N CB -0.091 38.390 38.487 -0.010 0.000 0.990 37 N HN 1.527 nan 8.380 nan 0.000 0.497 38 G N -0.121 108.732 108.800 0.090 0.000 2.155 38 G HA2 -0.300 3.662 3.960 0.004 0.000 0.257 38 G HA3 -0.300 3.662 3.960 0.004 0.000 0.257 38 G C -0.359 174.747 174.900 0.345 0.000 0.983 38 G CA 0.575 45.815 45.100 0.233 0.000 0.676 38 G HN 0.529 nan 8.290 nan 0.000 0.528 39 K N -0.954 119.559 120.400 0.189 0.000 2.435 39 K HA 0.780 5.102 4.320 0.004 0.000 0.251 39 K C -1.214 175.373 176.600 -0.021 0.000 0.954 39 K CA -1.105 55.287 56.287 0.174 0.000 0.820 39 K CB 2.231 34.784 32.500 0.087 0.000 1.292 39 K HN 0.027 nan 8.250 nan 0.000 0.436 40 I N 1.097 121.665 120.570 -0.003 0.000 2.647 40 I HA 0.254 4.426 4.170 0.004 0.000 0.295 40 I C -0.383 175.709 176.117 -0.041 0.000 1.078 40 I CA -0.134 61.080 61.300 -0.143 0.000 1.048 40 I CB 2.278 40.108 38.000 -0.282 0.000 1.239 40 I HN 0.757 nan 8.210 nan 0.000 0.421 41 T N 3.094 117.601 114.554 -0.077 0.000 2.912 41 T HA 0.391 4.743 4.350 0.004 0.000 0.288 41 T C 0.703 175.340 174.700 -0.106 0.000 1.030 41 T CA -0.643 61.424 62.100 -0.055 0.000 1.020 41 T CB 1.259 70.111 68.868 -0.027 0.000 1.056 41 T HN 0.432 nan 8.240 nan 0.000 0.480 42 L N 1.477 122.616 121.223 -0.140 0.000 2.083 42 L HA 0.047 4.389 4.340 0.004 0.000 0.209 42 L C 1.687 178.459 176.870 -0.162 0.000 1.083 42 L CA 2.045 56.729 54.840 -0.260 0.000 0.752 42 L CB -1.150 40.596 42.059 -0.522 0.000 0.899 42 L HN 0.841 nan 8.230 nan 0.000 0.433 43 D N -0.429 119.979 120.400 0.012 0.000 2.116 43 D HA -0.248 4.394 4.640 0.004 0.000 0.193 43 D C 1.987 178.302 176.300 0.026 0.000 0.998 43 D CA 1.893 55.980 54.000 0.144 0.000 0.836 43 D CB -0.174 40.707 40.800 0.135 0.000 0.951 43 D HN 0.493 nan 8.370 nan 0.000 0.449 44 E N -0.145 120.030 120.200 -0.042 0.000 2.077 44 E HA -0.143 4.209 4.350 0.004 0.000 0.193 44 E C 2.028 178.557 176.600 -0.117 0.000 0.989 44 E CA 0.522 56.872 56.400 -0.085 0.000 0.800 44 E CB 0.050 29.676 29.700 -0.123 0.000 0.746 44 E HN 0.251 nan 8.360 nan 0.000 0.452 45 I N 0.539 121.002 120.570 -0.179 0.000 2.202 45 I HA -0.189 3.983 4.170 0.004 0.000 0.242 45 I C 2.352 178.380 176.117 -0.149 0.000 1.091 45 I CA 1.016 62.154 61.300 -0.271 0.000 1.368 45 I CB -0.892 36.787 38.000 -0.534 0.000 1.058 45 I HN 0.023 nan 8.210 nan 0.000 0.410 46 V N 0.057 119.923 119.914 -0.081 0.000 2.515 46 V HA -0.216 3.906 4.120 0.004 0.000 0.250 46 V C 2.712 178.835 176.094 0.049 0.000 1.058 46 V CA 1.816 64.126 62.300 0.016 0.000 1.064 46 V CB -0.598 31.294 31.823 0.115 0.000 0.675 46 V HN 0.406 nan 8.190 nan 0.000 0.461 47 S N -0.385 115.332 115.700 0.028 0.000 2.368 47 S HA -0.268 4.204 4.470 0.004 0.000 0.225 47 S C 2.151 176.765 174.600 0.024 0.000 1.030 47 S CA 2.080 60.295 58.200 0.024 0.000 0.999 47 S CB -0.263 62.938 63.200 0.002 0.000 0.844 47 S HN 0.622 nan 8.310 nan 0.000 0.459 48 K N 0.514 120.917 120.400 0.005 0.000 2.063 48 K HA -0.068 4.254 4.320 0.004 0.000 0.208 48 K C 2.134 178.800 176.600 0.109 0.000 1.048 48 K CA 1.303 57.605 56.287 0.025 0.000 0.928 48 K CB -0.508 31.988 32.500 -0.007 0.000 0.713 48 K HN 0.393 nan 8.250 nan 0.000 0.442 49 A N 0.191 123.104 122.820 0.155 0.000 1.898 49 A HA -0.092 4.230 4.320 0.004 0.000 0.216 49 A C 2.068 179.813 177.584 0.268 0.000 1.181 49 A CA 1.990 54.221 52.037 0.323 0.000 0.620 49 A CB -0.308 18.865 19.000 0.290 0.000 0.819 49 A HN 0.363 nan 8.150 nan 0.000 0.442 50 S N -0.617 115.184 115.700 0.168 0.000 2.527 50 S HA -0.010 4.462 4.470 0.004 0.000 0.225 50 S C 1.419 176.060 174.600 0.069 0.000 1.046 50 S CA 0.596 58.871 58.200 0.125 0.000 0.929 50 S CB -0.216 63.050 63.200 0.110 0.000 0.851 50 S HN 0.570 nan 8.310 nan 0.000 0.565 51 D N 1.186 121.617 120.400 0.051 0.000 2.269 51 D HA -0.025 4.617 4.640 0.004 0.000 0.208 51 D C 1.250 177.561 176.300 0.018 0.000 0.963 51 D CA 0.925 54.940 54.000 0.026 0.000 0.864 51 D CB -0.011 40.797 40.800 0.014 0.000 0.936 51 D HN 0.288 nan 8.370 nan 0.000 0.505 52 D N 0.211 120.627 120.400 0.026 0.000 3.032 52 D HA 0.073 4.716 4.640 0.004 0.000 0.280 52 D C 2.199 178.511 176.300 0.019 0.000 1.381 52 D CA -0.038 53.969 54.000 0.013 0.000 1.068 52 D CB 0.004 40.806 40.800 0.004 0.000 1.148 52 D HN -0.030 nan 8.370 nan 0.000 0.401 53 I N 0.537 121.134 120.570 0.046 0.000 2.113 53 I HA -0.273 3.899 4.170 0.004 0.000 0.238 53 I C 2.655 178.780 176.117 0.013 0.000 1.070 53 I CA 0.847 62.174 61.300 0.045 0.000 1.332 53 I CB -0.204 37.871 38.000 0.125 0.000 1.044 53 I HN 0.196 nan 8.210 nan 0.000 0.402 54 C N 0.714 120.010 119.300 -0.006 0.000 2.425 54 C HA -0.133 4.329 4.460 0.004 0.000 0.277 54 C C 3.155 178.129 174.990 -0.027 0.000 1.280 54 C CA 0.901 59.887 59.018 -0.052 0.000 1.744 54 C CB -1.255 26.464 27.740 -0.036 0.000 1.989 54 C HN 0.608 nan 8.230 nan 0.000 0.491 55 A N 0.446 123.264 122.820 -0.004 0.000 1.873 55 A HA -0.175 4.147 4.320 0.004 0.000 0.215 55 A C 2.161 179.739 177.584 -0.010 0.000 1.186 55 A CA 1.476 53.511 52.037 -0.004 0.000 0.616 55 A CB -0.433 18.569 19.000 0.003 0.000 0.823 55 A HN 0.675 nan 8.150 nan 0.000 0.442 56 K N -0.436 119.959 120.400 -0.008 0.000 2.211 56 K HA 0.074 4.396 4.320 0.004 0.000 0.203 56 K C 1.521 178.117 176.600 -0.008 0.000 1.050 56 K CA 0.885 57.168 56.287 -0.007 0.000 0.945 56 K CB -0.246 32.250 32.500 -0.006 0.000 0.732 56 K HN 0.438 nan 8.250 nan 0.000 0.451 57 L N -0.129 121.079 121.223 -0.024 0.000 2.492 57 L HA 0.050 4.392 4.340 0.004 0.000 0.223 57 L C 0.918 177.745 176.870 -0.072 0.000 1.132 57 L CA 0.334 55.140 54.840 -0.057 0.000 0.850 57 L CB -0.184 41.793 42.059 -0.136 0.000 0.966 57 L HN 0.393 nan 8.230 nan 0.000 0.454 58 G N 0.826 109.598 108.800 -0.047 0.000 2.246 58 G HA2 -0.254 3.708 3.960 0.004 0.000 0.273 58 G HA3 -0.254 3.708 3.960 0.004 0.000 0.273 58 G C 0.352 175.221 174.900 -0.052 0.000 1.055 58 G CA 0.122 45.200 45.100 -0.038 0.000 0.851 58 G HN 0.498 nan 8.290 nan 0.000 0.500 59 A N 0.066 122.848 122.820 -0.064 0.000 2.425 59 A HA 0.755 5.077 4.320 0.004 0.000 0.242 59 A C 1.234 178.804 177.584 -0.024 0.000 1.077 59 A CA 0.958 52.957 52.037 -0.063 0.000 0.781 59 A CB 0.242 19.198 19.000 -0.073 0.000 1.020 59 A HN 1.934 nan 8.150 nan 0.000 0.494 60 T N -0.244 114.303 114.554 -0.011 0.000 2.788 60 T HA 0.352 4.704 4.350 0.004 0.000 0.287 60 T C -1.855 172.857 174.700 0.019 0.000 1.007 60 T CA -0.997 61.107 62.100 0.006 0.000 1.005 60 T CB 0.410 69.286 68.868 0.013 0.000 1.012 60 T HN 0.330 nan 8.240 nan 0.000 0.530 61 P HA -0.072 nan 4.420 nan 0.000 0.215 61 P C 1.712 179.037 177.300 0.042 0.000 1.157 61 P CA 1.775 64.893 63.100 0.030 0.000 0.874 61 P CB -0.365 31.349 31.700 0.025 0.000 0.790 62 A N -0.641 122.204 122.820 0.042 0.000 1.930 62 A HA -0.252 4.070 4.320 0.004 0.000 0.217 62 A C 2.227 179.853 177.584 0.070 0.000 1.175 62 A CA 1.621 53.690 52.037 0.052 0.000 0.627 62 A CB -1.270 17.759 19.000 0.047 0.000 0.815 62 A HN 0.206 nan 8.150 nan 0.000 0.443 63 Q N -0.954 118.885 119.800 0.064 0.000 2.079 63 Q HA -0.110 4.232 4.340 0.004 0.000 0.200 63 Q C 2.189 178.258 176.000 0.114 0.000 0.974 63 Q CA 1.892 57.744 55.803 0.082 0.000 0.840 63 Q CB -0.403 28.361 28.738 0.044 0.000 0.898 63 Q HN 0.646 nan 8.270 nan 0.000 0.430 64 T N 0.942 115.547 114.554 0.084 0.000 2.684 64 T HA -0.255 4.097 4.350 0.004 0.000 0.267 64 T C 1.778 176.568 174.700 0.150 0.000 1.036 64 T CA 1.687 63.851 62.100 0.107 0.000 1.148 64 T CB -0.219 68.688 68.868 0.066 0.000 0.863 64 T HN 0.359 nan 8.240 nan 0.000 0.436 65 Q N 0.727 120.593 119.800 0.110 0.000 2.046 65 Q HA -0.093 4.249 4.340 0.004 0.000 0.200 65 Q C 2.453 178.523 176.000 0.116 0.000 0.975 65 Q CA 1.259 57.122 55.803 0.101 0.000 0.836 65 Q CB -0.035 28.747 28.738 0.072 0.000 0.896 65 Q HN 0.420 nan 8.270 nan 0.000 0.428 66 R N -0.850 119.726 120.500 0.126 0.000 2.091 66 R HA -0.199 4.143 4.340 0.004 0.000 0.238 66 R C 2.312 178.714 176.300 0.169 0.000 1.136 66 R CA 1.662 57.842 56.100 0.133 0.000 0.959 66 R CB -0.515 29.867 30.300 0.137 0.000 0.856 66 R HN 0.505 nan 8.270 nan 0.000 0.437 67 H N 0.645 119.788 119.070 0.121 0.000 2.357 67 H HA -0.106 4.452 4.556 0.004 0.000 0.301 67 H C 2.248 177.641 175.328 0.108 0.000 1.082 67 H CA 1.899 58.042 56.048 0.158 0.000 1.342 67 H CB 0.104 29.980 29.762 0.191 0.000 1.389 67 H HN 0.173 nan 8.280 nan 0.000 0.511 68 Q N 0.298 120.183 119.800 0.142 0.000 2.079 68 Q HA -0.167 4.175 4.340 0.004 0.000 0.200 68 Q C 2.011 178.014 176.000 0.004 0.000 0.974 68 Q CA 1.754 57.594 55.803 0.062 0.000 0.840 68 Q CB 0.079 28.885 28.738 0.114 0.000 0.898 68 Q HN 0.671 nan 8.270 nan 0.000 0.430 69 E N 0.092 120.313 120.200 0.034 0.000 2.085 69 E HA -0.215 4.137 4.350 0.004 0.000 0.194 69 E C 1.923 178.516 176.600 -0.012 0.000 0.994 69 E CA 1.015 57.431 56.400 0.027 0.000 0.801 69 E CB -0.157 29.573 29.700 0.050 0.000 0.743 69 E HN 0.489 nan 8.360 nan 0.000 0.453 70 A N 0.924 123.722 122.820 -0.038 0.000 1.873 70 A HA -0.127 4.195 4.320 0.004 0.000 0.215 70 A C 2.519 179.958 177.584 -0.242 0.000 1.186 70 A CA 1.119 53.115 52.037 -0.068 0.000 0.616 70 A CB -0.642 18.358 19.000 -0.000 0.000 0.823 70 A HN 0.113 nan 8.150 nan 0.000 0.442 71 V N 0.132 119.781 119.914 -0.440 0.000 2.343 71 V HA -0.278 3.844 4.120 0.004 0.000 0.247 71 V C 2.533 178.552 176.094 -0.125 0.000 1.051 71 V CA 2.365 64.340 62.300 -0.543 0.000 1.036 71 V CB -0.743 30.773 31.823 -0.512 0.000 0.654 71 V HN 0.799 nan 8.190 nan 0.000 0.451 72 E N 0.438 120.589 120.200 -0.083 0.000 2.038 72 E HA -0.262 4.090 4.350 0.004 0.000 0.195 72 E C 2.230 178.809 176.600 -0.035 0.000 1.000 72 E CA 1.655 58.035 56.400 -0.033 0.000 0.803 72 E CB -0.312 29.394 29.700 0.010 0.000 0.750 72 E HN 0.541 nan 8.360 nan 0.000 0.448 73 A N 0.399 123.197 122.820 -0.036 0.000 1.902 73 A HA -0.182 4.140 4.320 0.004 0.000 0.217 73 A C 2.066 179.587 177.584 -0.104 0.000 1.181 73 A CA 1.419 53.423 52.037 -0.054 0.000 0.623 73 A CB -0.983 18.007 19.000 -0.016 0.000 0.818 73 A HN 0.528 nan 8.150 nan 0.000 0.443 74 F N -0.696 119.094 119.950 -0.266 0.000 2.069 74 F HA -0.174 4.356 4.527 0.004 0.000 0.298 74 F C 1.875 177.331 175.800 -0.573 0.000 1.113 74 F CA 2.034 59.780 58.000 -0.424 0.000 1.214 74 F CB -0.239 38.411 39.000 -0.582 0.000 0.978 74 F HN 0.221 nan 8.300 nan 0.000 0.474 75 F N 0.369 120.238 119.950 -0.135 0.000 2.416 75 F HA 0.019 4.548 4.527 0.003 0.000 0.296 75 F C 2.158 177.804 175.800 -0.257 0.000 1.099 75 F CA 0.821 58.702 58.000 -0.198 0.000 1.427 75 F CB -0.526 38.421 39.000 -0.090 0.000 1.079 75 F HN -0.184 nan 8.300 nan 0.000 0.536 76 K N 0.143 120.481 120.400 -0.104 0.000 2.147 76 K HA -0.207 4.115 4.320 0.004 0.000 0.205 76 K C 1.988 178.446 176.600 -0.237 0.000 1.049 76 K CA 1.129 57.323 56.287 -0.155 0.000 0.936 76 K CB -0.128 32.291 32.500 -0.135 0.000 0.722 76 K HN -0.034 nan 8.250 nan 0.000 0.446 77 K N 1.465 121.654 120.400 -0.351 0.000 2.283 77 K HA -0.026 4.296 4.320 0.004 0.000 0.202 77 K C 1.454 177.767 176.600 -0.479 0.000 1.048 77 K CA 0.964 56.984 56.287 -0.445 0.000 0.948 77 K CB 0.026 32.179 32.500 -0.578 0.000 0.742 77 K HN 0.084 nan 8.250 nan 0.000 0.458 78 I N -1.048 119.203 120.570 -0.532 0.000 3.251 78 I HA 0.077 4.249 4.170 0.004 0.000 0.277 78 I C 1.071 177.009 176.117 -0.298 0.000 1.268 78 I CA 0.702 61.663 61.300 -0.565 0.000 1.449 78 I CB 0.264 37.783 38.000 -0.803 0.000 1.083 78 I HN 0.452 nan 8.210 nan 0.000 0.464 79 G N 0.569 109.245 108.800 -0.207 0.000 2.179 79 G HA2 -0.197 3.765 3.960 0.004 0.000 0.220 79 G HA3 -0.197 3.765 3.960 0.004 0.000 0.220 79 G C 0.042 174.912 174.900 -0.050 0.000 0.990 79 G CA -0.609 44.421 45.100 -0.116 0.000 0.646 79 G HN 0.098 nan 8.290 nan 0.000 0.517 80 L N 1.214 122.423 121.223 -0.022 0.000 2.439 80 L HA 0.734 5.076 4.340 0.004 0.000 0.269 80 L C 0.349 177.163 176.870 -0.093 0.000 1.179 80 L CA 0.309 55.147 54.840 -0.004 0.000 0.828 80 L CB 1.114 43.206 42.059 0.056 0.000 1.106 80 L HN 0.249 nan 8.230 nan 0.000 0.467 81 D N -0.441 119.892 120.400 -0.111 0.000 2.583 81 D HA 0.248 4.891 4.640 0.004 0.000 0.248 81 D C -1.229 174.967 176.300 -0.174 0.000 1.209 81 D CA -0.537 53.359 54.000 -0.174 0.000 0.848 81 D CB 0.958 41.720 40.800 -0.063 0.000 1.431 81 D HN 0.132 nan 8.370 nan 0.000 0.436 82 Y N 0.868 121.165 120.300 -0.005 0.000 2.717 82 Y HA 0.310 4.862 4.550 0.004 0.000 0.330 82 Y C 1.920 177.816 175.900 -0.006 0.000 1.217 82 Y CA 1.544 59.638 58.100 -0.009 0.000 1.506 82 Y CB 0.393 38.846 38.460 -0.011 0.000 1.268 82 Y HN 0.616 nan 8.280 nan 0.000 0.561 83 G N 2.166 111.051 108.800 0.142 0.000 2.162 83 G HA2 -0.326 3.637 3.960 0.004 0.000 0.260 83 G HA3 -0.326 3.637 3.960 0.004 0.000 0.260 83 G C 0.138 175.066 174.900 0.046 0.000 0.976 83 G CA 0.290 45.437 45.100 0.079 0.000 0.655 83 G HN 0.615 nan 8.290 nan 0.000 0.533 84 K N 0.908 121.328 120.400 0.034 0.000 2.274 84 K HA 0.502 4.824 4.320 0.004 0.000 0.262 84 K C -0.242 176.373 176.600 0.025 0.000 0.961 84 K CA -0.652 55.649 56.287 0.024 0.000 0.833 84 K CB 0.862 33.370 32.500 0.014 0.000 1.102 84 K HN 0.306 nan 8.250 nan 0.000 0.436 85 E N 2.741 122.961 120.200 0.033 0.000 2.200 85 E HA 0.215 4.567 4.350 0.004 0.000 0.283 85 E C -0.931 175.714 176.600 0.074 0.000 1.015 85 E CA -0.807 55.621 56.400 0.046 0.000 0.819 85 E CB 1.980 31.704 29.700 0.040 0.000 1.081 85 E HN 0.233 nan 8.360 nan 0.000 0.397 86 V N 3.737 123.723 119.914 0.119 0.000 2.448 86 V HA 0.181 4.303 4.120 0.004 0.000 0.295 86 V C 0.036 176.279 176.094 0.248 0.000 1.025 86 V CA -0.696 61.707 62.300 0.171 0.000 0.859 86 V CB 1.575 33.537 31.823 0.231 0.000 0.988 86 V HN 0.657 nan 8.190 nan 0.000 0.431 87 E N 2.146 122.442 120.200 0.160 0.000 2.292 87 E HA 0.287 4.639 4.350 0.004 0.000 0.258 87 E C 0.363 176.889 176.600 -0.123 0.000 1.115 87 E CA -0.588 55.872 56.400 0.100 0.000 0.929 87 E CB 1.171 30.902 29.700 0.052 0.000 1.161 87 E HN 0.573 nan 8.360 nan 0.000 0.453 88 F N 2.361 121.916 119.950 -0.657 0.000 2.095 88 F HA -0.072 4.457 4.527 0.003 0.000 0.298 88 F C -1.103 174.564 175.800 -0.221 0.000 1.104 88 F CA 1.298 58.804 58.000 -0.823 0.000 1.232 88 F CB -1.007 37.422 39.000 -0.952 0.000 0.987 88 F HN 0.398 nan 8.300 nan 0.000 0.475 89 P HA -0.197 nan 4.420 nan 0.000 0.215 89 P C 1.553 178.705 177.300 -0.245 0.000 1.157 89 P CA 2.575 65.505 63.100 -0.284 0.000 0.874 89 P CB -0.365 31.279 31.700 -0.094 0.000 0.790 90 A N -1.574 121.170 122.820 -0.128 0.000 1.930 90 A HA -0.167 4.156 4.320 0.004 0.000 0.217 90 A C 2.095 179.658 177.584 -0.035 0.000 1.175 90 A CA 1.074 53.072 52.037 -0.066 0.000 0.627 90 A CB -1.766 17.228 19.000 -0.010 0.000 0.815 90 A HN 0.130 nan 8.150 nan 0.000 0.443 91 F N 0.128 119.976 119.950 -0.171 0.000 2.069 91 F HA -0.164 4.365 4.527 0.003 0.000 0.298 91 F C 2.284 178.042 175.800 -0.070 0.000 1.113 91 F CA 2.123 60.097 58.000 -0.042 0.000 1.214 91 F CB -0.330 38.728 39.000 0.096 0.000 0.978 91 F HN 0.072 nan 8.300 nan 0.000 0.474 92 V N 0.355 120.083 119.914 -0.310 0.000 2.548 92 V HA -0.254 3.868 4.120 0.004 0.000 0.249 92 V C 2.066 178.030 176.094 -0.217 0.000 1.055 92 V CA 2.307 64.368 62.300 -0.398 0.000 1.065 92 V CB -0.694 30.692 31.823 -0.728 0.000 0.681 92 V HN 0.492 nan 8.190 nan 0.000 0.462 93 N N 0.613 119.187 118.700 -0.209 0.000 2.223 93 N HA -0.073 4.669 4.740 0.004 0.000 0.185 93 N C 1.759 177.155 175.510 -0.190 0.000 1.016 93 N CA 1.601 54.550 53.050 -0.169 0.000 0.863 93 N CB -0.516 37.891 38.487 -0.133 0.000 0.983 93 N HN 0.510 nan 8.380 nan 0.000 0.429 94 G N -1.388 107.284 108.800 -0.215 0.000 2.422 94 G HA2 -0.202 3.760 3.960 0.004 0.000 0.218 94 G HA3 -0.202 3.760 3.960 0.004 0.000 0.218 94 G C 1.057 175.716 174.900 -0.402 0.000 1.140 94 G CA 0.264 45.184 45.100 -0.300 0.000 0.775 94 G HN 0.377 nan 8.290 nan 0.000 0.545 95 W N 1.247 122.276 121.300 -0.453 0.000 2.392 95 W HA 0.082 4.744 4.660 0.003 0.000 0.279 95 W C 2.655 179.027 176.519 -0.244 0.000 1.225 95 W CA 1.103 58.221 57.345 -0.379 0.000 1.233 95 W CB 0.188 29.324 29.460 -0.541 0.000 1.122 95 W HN 0.169 nan 8.180 nan 0.000 0.561 96 K N -0.094 120.194 120.400 -0.187 0.000 2.057 96 K HA -0.219 4.103 4.320 0.004 0.000 0.206 96 K C 1.747 178.248 176.600 -0.165 0.000 1.050 96 K CA 1.679 57.705 56.287 -0.435 0.000 0.935 96 K CB -0.365 31.731 32.500 -0.674 0.000 0.715 96 K HN 0.037 nan 8.250 nan 0.000 0.439 97 E N 1.628 121.711 120.200 -0.194 0.000 2.038 97 E HA -0.220 4.132 4.350 0.004 0.000 0.195 97 E C 1.903 178.381 176.600 -0.204 0.000 1.000 97 E CA 1.092 57.387 56.400 -0.176 0.000 0.803 97 E CB -0.224 29.345 29.700 -0.218 0.000 0.750 97 E HN 0.157 nan 8.360 nan 0.000 0.448 98 L N 0.365 121.384 121.223 -0.340 0.000 2.017 98 L HA -0.000 4.342 4.340 0.004 0.000 0.208 98 L C 2.280 178.885 176.870 -0.442 0.000 1.073 98 L CA 2.369 56.944 54.840 -0.443 0.000 0.745 98 L CB -1.159 40.448 42.059 -0.754 0.000 0.894 98 L HN 0.222 nan 8.230 nan 0.000 0.432 99 A N -0.327 122.215 122.820 -0.462 0.000 1.873 99 A HA -0.273 4.049 4.320 0.004 0.000 0.218 99 A C 2.343 179.741 177.584 -0.311 0.000 1.193 99 A CA 2.288 53.905 52.037 -0.700 0.000 0.629 99 A CB -0.632 18.384 19.000 0.026 0.000 0.826 99 A HN 0.539 nan 8.150 nan 0.000 0.447 100 K N -1.469 118.894 120.400 -0.062 0.000 2.057 100 K HA -0.188 4.134 4.320 0.004 0.000 0.207 100 K C 2.175 178.760 176.600 -0.025 0.000 1.049 100 K CA 1.333 57.613 56.287 -0.012 0.000 0.931 100 K CB -0.450 32.074 32.500 0.041 0.000 0.714 100 K HN 0.743 nan 8.250 nan 0.000 0.440 101 H N 1.367 120.359 119.070 -0.129 0.000 2.290 101 H HA -0.163 4.396 4.556 0.003 0.000 0.298 101 H C 1.245 176.539 175.328 -0.057 0.000 1.087 101 H CA 1.958 57.946 56.048 -0.100 0.000 1.291 101 H CB 0.238 29.915 29.762 -0.142 0.000 1.369 101 H HN 0.148 nan 8.280 nan 0.000 0.492 102 D N 0.253 120.628 120.400 -0.043 0.000 2.162 102 D HA -0.047 4.595 4.640 0.004 0.000 0.203 102 D C 2.651 179.023 176.300 0.119 0.000 0.967 102 D CA 0.372 54.406 54.000 0.058 0.000 0.840 102 D CB -0.143 40.813 40.800 0.261 0.000 0.972 102 D HN 0.344 nan 8.370 nan 0.000 0.482 103 L N 0.470 121.725 121.223 0.053 0.000 2.083 103 L HA -0.144 4.198 4.340 0.004 0.000 0.209 103 L C 2.383 179.344 176.870 0.152 0.000 1.083 103 L CA 1.059 55.982 54.840 0.139 0.000 0.752 103 L CB -0.236 41.864 42.059 0.067 0.000 0.899 103 L HN -0.033 nan 8.230 nan 0.000 0.433 104 K N 0.523 120.950 120.400 0.045 0.000 2.002 104 K HA -0.179 4.143 4.320 0.004 0.000 0.209 104 K C 2.161 178.775 176.600 0.023 0.000 1.048 104 K CA 1.346 57.643 56.287 0.016 0.000 0.930 104 K CB -0.114 32.358 32.500 -0.048 0.000 0.714 104 K HN 0.165 nan 8.250 nan 0.000 0.438 105 L N -0.548 120.662 121.223 -0.022 0.000 1.989 105 L HA -0.224 4.118 4.340 0.004 0.000 0.211 105 L C 2.406 179.335 176.870 0.098 0.000 1.071 105 L CA 1.765 56.600 54.840 -0.008 0.000 0.749 105 L CB -0.572 41.449 42.059 -0.064 0.000 0.890 105 L HN 0.462 nan 8.230 nan 0.000 0.431 106 W N 0.975 122.283 121.300 0.013 0.000 2.358 106 W HA -0.266 4.396 4.660 0.003 0.000 0.303 106 W C 2.921 179.456 176.519 0.027 0.000 1.208 106 W CA 1.948 59.320 57.345 0.045 0.000 1.274 106 W CB -0.147 29.370 29.460 0.097 0.000 1.138 106 W HN 0.252 nan 8.180 nan 0.000 0.515 107 S N -0.372 115.495 115.700 0.278 0.000 2.474 107 S HA -0.172 4.300 4.470 0.004 0.000 0.235 107 S C 1.297 175.852 174.600 -0.075 0.000 0.997 107 S CA 1.251 59.517 58.200 0.111 0.000 0.949 107 S CB -0.394 62.924 63.200 0.198 0.000 0.766 107 S HN 0.574 nan 8.310 nan 0.000 0.517 108 Q N 0.817 120.574 119.800 -0.073 0.000 2.188 108 Q HA 0.338 4.680 4.340 0.004 0.000 0.212 108 Q C -0.620 175.303 176.000 -0.127 0.000 0.846 108 Q CA -0.328 55.424 55.803 -0.085 0.000 0.989 108 Q CB -0.205 28.505 28.738 -0.047 0.000 1.114 108 Q HN 0.702 nan 8.270 nan 0.000 0.488 109 N N 1.070 119.635 118.700 -0.225 0.000 2.727 109 N HA -0.210 4.532 4.740 0.004 0.000 0.249 109 N C -1.194 174.238 175.510 -0.130 0.000 1.048 109 N CA 0.567 53.474 53.050 -0.239 0.000 0.714 109 N CB -0.606 37.763 38.487 -0.196 0.000 0.959 109 N HN 0.190 nan 8.380 nan 0.000 0.544 110 K N 0.583 120.932 120.400 -0.085 0.000 2.221 110 K HA 0.399 4.721 4.320 0.004 0.000 0.243 110 K C -0.142 176.476 176.600 0.030 0.000 0.968 110 K CA -0.844 55.429 56.287 -0.023 0.000 0.846 110 K CB 1.433 33.922 32.500 -0.018 0.000 1.141 110 K HN 0.003 nan 8.250 nan 0.000 0.434 111 K N 1.392 121.825 120.400 0.054 0.000 2.416 111 K HA 0.056 4.378 4.320 0.004 0.000 0.283 111 K C -0.044 176.641 176.600 0.141 0.000 1.037 111 K CA -0.094 56.255 56.287 0.105 0.000 0.995 111 K CB 0.529 33.086 32.500 0.096 0.000 0.938 111 K HN 0.630 nan 8.250 nan 0.000 0.475 112 S N 2.321 118.150 115.700 0.214 0.000 2.690 112 S HA 0.284 4.757 4.470 0.004 0.000 0.291 112 S C 1.232 176.009 174.600 0.295 0.000 1.138 112 S CA -0.980 57.375 58.200 0.258 0.000 1.013 112 S CB 0.863 64.271 63.200 0.347 0.000 1.053 112 S HN 0.537 nan 8.310 nan 0.000 0.539 113 L N 0.383 121.807 121.223 0.335 0.000 2.083 113 L HA -0.037 4.305 4.340 0.004 0.000 0.209 113 L C 2.380 179.582 176.870 0.553 0.000 1.083 113 L CA 0.946 56.006 54.840 0.366 0.000 0.752 113 L CB -0.578 41.630 42.059 0.249 0.000 0.899 113 L HN 0.696 nan 8.230 nan 0.000 0.433 114 I N 0.179 121.132 120.570 0.638 0.000 2.315 114 I HA -0.248 3.924 4.170 0.004 0.000 0.248 114 I C 2.702 179.049 176.117 0.383 0.000 1.117 114 I CA 1.297 62.972 61.300 0.624 0.000 1.404 114 I CB -0.203 38.170 38.000 0.622 0.000 1.071 114 I HN 0.102 nan 8.210 nan 0.000 0.419 115 R N 0.778 121.475 120.500 0.328 0.000 2.075 115 R HA -0.149 4.193 4.340 0.004 0.000 0.232 115 R C 2.018 178.429 176.300 0.185 0.000 1.126 115 R CA 1.830 58.060 56.100 0.217 0.000 0.963 115 R CB -0.566 29.870 30.300 0.227 0.000 0.858 115 R HN 0.342 nan 8.270 nan 0.000 0.435 116 N N -0.185 118.655 118.700 0.233 0.000 2.104 116 N HA -0.197 4.545 4.740 0.004 0.000 0.190 116 N C 1.154 176.822 175.510 0.263 0.000 1.024 116 N CA 1.367 54.544 53.050 0.211 0.000 0.853 116 N CB -0.612 37.994 38.487 0.199 0.000 1.008 116 N HN 0.345 nan 8.380 nan 0.000 0.424 117 W N 2.010 123.347 121.300 0.061 0.000 2.355 117 W HA 0.032 4.694 4.660 0.003 0.000 0.309 117 W C 2.316 178.848 176.519 0.021 0.000 1.206 117 W CA 1.629 58.974 57.345 0.000 0.000 1.284 117 W CB -1.131 28.246 29.460 -0.138 0.000 1.145 117 W HN 0.068 nan 8.180 nan 0.000 0.502 118 G N 0.159 109.004 108.800 0.075 0.000 2.440 118 G HA2 -0.310 3.652 3.960 0.004 0.000 0.218 118 G HA3 -0.310 3.652 3.960 0.004 0.000 0.218 118 G C 1.418 176.183 174.900 -0.225 0.000 1.154 118 G CA 1.173 46.129 45.100 -0.240 0.000 0.767 118 G HN 0.424 nan 8.290 nan 0.000 0.552 119 E N 0.480 120.660 120.200 -0.035 0.000 2.077 119 E HA -0.067 4.286 4.350 0.004 0.000 0.193 119 E C 2.919 179.627 176.600 0.179 0.000 0.989 119 E CA 0.792 57.225 56.400 0.055 0.000 0.800 119 E CB -0.176 29.578 29.700 0.090 0.000 0.746 119 E HN 0.437 nan 8.360 nan 0.000 0.452 120 A N 0.851 123.818 122.820 0.244 0.000 1.898 120 A HA -0.106 4.216 4.320 0.004 0.000 0.216 120 A C 2.481 180.312 177.584 0.412 0.000 1.181 120 A CA 0.946 53.181 52.037 0.330 0.000 0.620 120 A CB -0.470 18.753 19.000 0.372 0.000 0.819 120 A HN 0.097 nan 8.150 nan 0.000 0.442 121 V N -1.020 119.169 119.914 0.458 0.000 2.307 121 V HA -0.191 3.931 4.120 0.004 0.000 0.245 121 V C 2.313 178.737 176.094 0.550 0.000 1.045 121 V CA 1.826 64.396 62.300 0.449 0.000 1.024 121 V CB -0.962 31.038 31.823 0.294 0.000 0.651 121 V HN 0.522 nan 8.190 nan 0.000 0.449 122 F N 0.738 120.826 119.950 0.230 0.000 2.234 122 F HA -0.115 4.414 4.527 0.004 0.000 0.299 122 F C 2.254 178.203 175.800 0.249 0.000 1.087 122 F CA 1.377 59.540 58.000 0.272 0.000 1.340 122 F CB -1.023 38.068 39.000 0.152 0.000 1.031 122 F HN 0.271 nan 8.300 nan 0.000 0.500 123 D N 0.391 121.015 120.400 0.373 0.000 2.182 123 D HA -0.183 4.459 4.640 0.004 0.000 0.201 123 D C 2.223 178.608 176.300 0.142 0.000 0.986 123 D CA 1.006 55.143 54.000 0.229 0.000 0.847 123 D CB -0.214 40.696 40.800 0.182 0.000 0.942 123 D HN 0.273 nan 8.370 nan 0.000 0.467 124 I N -0.664 119.951 120.570 0.076 0.000 2.264 124 I HA -0.263 3.909 4.170 0.004 0.000 0.248 124 I C 1.516 177.503 176.117 -0.216 0.000 1.111 124 I CA 0.848 62.060 61.300 -0.145 0.000 1.382 124 I CB -0.251 37.541 38.000 -0.346 0.000 1.060 124 I HN 0.024 nan 8.210 nan 0.000 0.418 125 F N -0.097 119.908 119.950 0.092 0.000 2.473 125 F HA 0.038 4.567 4.527 0.003 0.000 0.294 125 F C 1.137 176.965 175.800 0.048 0.000 1.103 125 F CA 0.024 58.057 58.000 0.056 0.000 1.442 125 F CB -0.314 38.699 39.000 0.022 0.000 1.097 125 F HN -0.084 nan 8.300 nan 0.000 0.547 126 D N 1.117 121.659 120.400 0.237 0.000 2.346 126 D HA 0.042 4.684 4.640 0.004 0.000 0.260 126 D C 0.736 177.107 176.300 0.118 0.000 1.252 126 D CA 0.310 54.411 54.000 0.168 0.000 0.895 126 D CB 0.646 41.555 40.800 0.181 0.000 1.097 126 D HN -0.090 nan 8.370 nan 0.000 0.489 127 K N 2.439 122.898 120.400 0.098 0.000 2.358 127 K HA 0.064 4.387 4.320 0.004 0.000 0.197 127 K C 0.286 176.923 176.600 0.062 0.000 1.025 127 K CA 0.182 56.513 56.287 0.073 0.000 1.104 127 K CB 0.640 33.178 32.500 0.064 0.000 0.855 127 K HN 0.524 nan 8.250 nan 0.000 0.531 128 D N -1.420 119.019 120.400 0.065 0.000 2.527 128 D HA 0.115 4.757 4.640 0.004 0.000 0.224 128 D C 0.941 177.275 176.300 0.056 0.000 1.217 128 D CA 0.318 54.350 54.000 0.054 0.000 0.819 128 D CB 0.311 41.139 40.800 0.046 0.000 1.061 128 D HN 0.080 nan 8.370 nan 0.000 0.515 129 G N 0.787 109.628 108.800 0.069 0.000 2.136 129 G HA2 -0.333 3.629 3.960 0.004 0.000 0.242 129 G HA3 -0.333 3.629 3.960 0.004 0.000 0.242 129 G C 1.043 175.987 174.900 0.074 0.000 0.989 129 G CA 0.766 45.908 45.100 0.070 0.000 0.682 129 G HN 0.737 nan 8.290 nan 0.000 0.522 130 S N -0.432 115.316 115.700 0.080 0.000 2.496 130 S HA 0.390 4.863 4.470 0.004 0.000 0.224 130 S C 2.157 176.820 174.600 0.105 0.000 0.996 130 S CA 1.253 59.499 58.200 0.077 0.000 0.927 130 S CB 0.055 63.292 63.200 0.063 0.000 0.774 130 S HN 2.292 nan 8.310 nan 0.000 0.524 131 G N 1.410 110.298 108.800 0.146 0.000 2.305 131 G HA2 -0.211 3.752 3.960 0.004 0.000 0.287 131 G HA3 -0.211 3.752 3.960 0.004 0.000 0.287 131 G C 0.032 175.112 174.900 0.299 0.000 1.036 131 G CA 0.524 45.753 45.100 0.216 0.000 0.887 131 G HN 1.612 nan 8.290 nan 0.000 0.505 132 S N -1.206 114.619 115.700 0.208 0.000 2.588 132 S HA 0.855 5.327 4.470 0.004 0.000 0.275 132 S C -0.374 174.158 174.600 -0.112 0.000 1.130 132 S CA -0.461 57.795 58.200 0.094 0.000 0.855 132 S CB 2.812 66.040 63.200 0.047 0.000 1.116 132 S HN 1.560 nan 8.310 nan 0.000 0.472 133 I N -0.424 119.941 120.570 -0.343 0.000 2.785 133 I HA 0.803 4.975 4.170 0.004 0.000 0.302 133 I C -0.032 176.040 176.117 -0.076 0.000 1.069 133 I CA -0.955 60.139 61.300 -0.342 0.000 1.045 133 I CB 2.227 39.786 38.000 -0.735 0.000 1.236 133 I HN 0.805 nan 8.210 nan 0.000 0.429 134 S N 3.615 119.271 115.700 -0.072 0.000 2.681 134 S HA 0.285 4.757 4.470 0.004 0.000 0.270 134 S C 0.845 175.319 174.600 -0.211 0.000 1.209 134 S CA -0.625 57.560 58.200 -0.026 0.000 0.988 134 S CB 1.514 64.668 63.200 -0.077 0.000 1.006 134 S HN 0.836 nan 8.310 nan 0.000 0.558 135 L N 0.716 121.586 121.223 -0.588 0.000 2.042 135 L HA -0.071 4.271 4.340 0.004 0.000 0.210 135 L C 1.809 178.398 176.870 -0.468 0.000 1.076 135 L CA 2.071 56.260 54.840 -1.086 0.000 0.749 135 L CB -1.271 40.276 42.059 -0.855 0.000 0.893 135 L HN 0.767 nan 8.230 nan 0.000 0.432 136 D N -0.426 119.803 120.400 -0.285 0.000 2.144 136 D HA -0.185 4.457 4.640 0.004 0.000 0.199 136 D C 2.024 178.220 176.300 -0.173 0.000 0.984 136 D CA 1.427 55.319 54.000 -0.180 0.000 0.834 136 D CB 0.067 40.797 40.800 -0.115 0.000 0.955 136 D HN 0.574 nan 8.370 nan 0.000 0.465 137 E N -0.018 120.039 120.200 -0.238 0.000 2.106 137 E HA -0.118 4.234 4.350 0.004 0.000 0.192 137 E C 1.956 178.293 176.600 -0.439 0.000 0.984 137 E CA 0.327 56.447 56.400 -0.467 0.000 0.806 137 E CB -0.094 29.169 29.700 -0.727 0.000 0.750 137 E HN 0.430 nan 8.360 nan 0.000 0.458 138 W N 2.096 123.147 121.300 -0.414 0.000 2.388 138 W HA -0.170 4.491 4.660 0.003 0.000 0.294 138 W C 1.513 177.988 176.519 -0.072 0.000 1.212 138 W CA 1.048 58.286 57.345 -0.178 0.000 1.271 138 W CB 0.103 29.558 29.460 -0.008 0.000 1.126 138 W HN -0.031 nan 8.180 nan 0.000 0.535 139 K N -0.250 120.042 120.400 -0.180 0.000 2.063 139 K HA -0.172 4.150 4.320 0.004 0.000 0.208 139 K C 1.966 178.455 176.600 -0.185 0.000 1.048 139 K CA 2.338 58.492 56.287 -0.220 0.000 0.928 139 K CB -0.529 31.879 32.500 -0.153 0.000 0.713 139 K HN 0.015 nan 8.250 nan 0.000 0.442 140 T N 0.293 114.784 114.554 -0.106 0.000 2.674 140 T HA -0.196 4.156 4.350 0.004 0.000 0.265 140 T C 1.595 176.311 174.700 0.025 0.000 1.039 140 T CA 1.457 63.555 62.100 -0.003 0.000 1.150 140 T CB -0.463 68.480 68.868 0.125 0.000 0.864 140 T HN 0.288 nan 8.240 nan 0.000 0.427 141 Y N 1.943 122.232 120.300 -0.019 0.000 2.145 141 Y HA -0.040 4.512 4.550 0.003 0.000 0.286 141 Y C 2.539 178.340 175.900 -0.165 0.000 1.145 141 Y CA 1.354 59.489 58.100 0.059 0.000 1.148 141 Y CB -0.935 37.629 38.460 0.173 0.000 0.981 141 Y HN 0.176 nan 8.280 nan 0.000 0.507 142 G N -0.440 108.084 108.800 -0.461 0.000 2.476 142 G HA2 -0.303 3.659 3.960 0.004 0.000 0.218 142 G HA3 -0.303 3.659 3.960 0.004 0.000 0.218 142 G C 1.853 176.537 174.900 -0.359 0.000 1.164 142 G CA 0.920 45.683 45.100 -0.561 0.000 0.768 142 G HN 0.627 nan 8.290 nan 0.000 0.560 143 G N 0.445 109.083 108.800 -0.271 0.000 2.421 143 G HA2 -0.030 3.932 3.960 0.004 0.000 0.217 143 G HA3 -0.030 3.932 3.960 0.004 0.000 0.217 143 G C 1.759 176.565 174.900 -0.157 0.000 1.143 143 G CA 0.603 45.592 45.100 -0.186 0.000 0.784 143 G HN 0.451 nan 8.290 nan 0.000 0.541 144 I N 1.573 122.036 120.570 -0.177 0.000 2.333 144 I HA -0.130 4.042 4.170 0.004 0.000 0.246 144 I C 3.103 179.124 176.117 -0.161 0.000 1.106 144 I CA 1.399 62.617 61.300 -0.137 0.000 1.411 144 I CB -0.065 37.880 38.000 -0.092 0.000 1.082 144 I HN 0.314 nan 8.210 nan 0.000 0.420 145 S N 0.242 115.751 115.700 -0.319 0.000 2.428 145 S HA 0.034 4.506 4.470 0.004 0.000 0.230 145 S C 1.842 176.488 174.600 0.078 0.000 1.014 145 S CA 0.798 58.882 58.200 -0.193 0.000 0.957 145 S CB 0.066 62.974 63.200 -0.487 0.000 0.784 145 S HN 0.605 nan 8.310 nan 0.000 0.499 146 G N 1.024 109.826 108.800 0.005 0.000 2.195 146 G HA2 -0.260 3.702 3.960 0.004 0.000 0.246 146 G HA3 -0.260 3.702 3.960 0.004 0.000 0.246 146 G C 0.533 175.465 174.900 0.054 0.000 0.984 146 G CA 0.264 45.446 45.100 0.137 0.000 0.633 146 G HN 0.602 nan 8.290 nan 0.000 0.525 147 I N -0.074 120.504 120.570 0.013 0.000 2.928 147 I HA 0.278 4.450 4.170 0.004 0.000 0.266 147 I C 0.778 176.984 176.117 0.148 0.000 1.234 147 I CA 0.861 62.163 61.300 0.003 0.000 1.483 147 I CB 0.190 38.232 38.000 0.071 0.000 1.097 147 I HN 0.321 nan 8.210 nan 0.000 0.455 148 C N 2.985 122.254 119.300 -0.052 0.000 3.188 148 C HA 0.420 4.882 4.460 0.004 0.000 0.230 148 C C -1.596 173.257 174.990 -0.229 0.000 1.239 148 C CA -1.068 57.910 59.018 -0.066 0.000 1.494 148 C CB 0.270 27.923 27.740 -0.145 0.000 1.798 148 C HN 0.277 nan 8.230 nan 0.000 0.458 149 P HA 0.067 nan 4.420 nan 0.000 0.253 149 P C 0.052 177.224 177.300 -0.214 0.000 1.260 149 P CA 0.710 63.618 63.100 -0.321 0.000 0.800 149 P CB 0.207 31.600 31.700 -0.511 0.000 1.162 150 S N -1.728 113.876 115.700 -0.161 0.000 2.564 150 S HA 0.351 4.823 4.470 0.004 0.000 0.274 150 S C 0.461 175.015 174.600 -0.076 0.000 1.124 150 S CA -0.634 57.506 58.200 -0.099 0.000 0.869 150 S CB 1.567 64.728 63.200 -0.064 0.000 1.105 150 S HN -0.336 nan 8.310 nan 0.000 0.472 151 D N 1.417 121.777 120.400 -0.066 0.000 2.182 151 D HA -0.068 4.574 4.640 0.004 0.000 0.201 151 D C 1.423 177.706 176.300 -0.028 0.000 0.986 151 D CA 1.544 55.509 54.000 -0.059 0.000 0.847 151 D CB -0.083 40.682 40.800 -0.057 0.000 0.942 151 D HN 0.710 nan 8.370 nan 0.000 0.467 152 E N 0.706 120.897 120.200 -0.014 0.000 2.072 152 E HA -0.114 4.238 4.350 0.004 0.000 0.191 152 E C 1.665 178.286 176.600 0.035 0.000 0.985 152 E CA 0.825 57.230 56.400 0.009 0.000 0.801 152 E CB -0.122 29.585 29.700 0.011 0.000 0.750 152 E HN 0.267 nan 8.360 nan 0.000 0.452 153 D N 0.110 120.534 120.400 0.041 0.000 2.117 153 D HA -0.113 4.529 4.640 0.004 0.000 0.197 153 D C 1.854 178.231 176.300 0.129 0.000 0.987 153 D CA 1.435 55.485 54.000 0.085 0.000 0.829 153 D CB -0.261 40.598 40.800 0.099 0.000 0.961 153 D HN 0.197 nan 8.370 nan 0.000 0.460 154 A N 1.208 124.090 122.820 0.103 0.000 1.902 154 A HA -0.224 4.098 4.320 0.004 0.000 0.217 154 A C 2.093 179.816 177.584 0.232 0.000 1.181 154 A CA 1.589 53.758 52.037 0.220 0.000 0.623 154 A CB -0.602 18.411 19.000 0.023 0.000 0.818 154 A HN 0.198 nan 8.150 nan 0.000 0.443 155 E N -0.256 119.996 120.200 0.087 0.000 2.118 155 E HA -0.209 4.143 4.350 0.004 0.000 0.195 155 E C 2.053 178.727 176.600 0.124 0.000 0.992 155 E CA 1.500 57.940 56.400 0.067 0.000 0.804 155 E CB -0.138 29.572 29.700 0.018 0.000 0.741 155 E HN 0.605 nan 8.360 nan 0.000 0.458 156 K N -0.039 120.426 120.400 0.109 0.000 2.097 156 K HA -0.101 4.221 4.320 0.004 0.000 0.206 156 K C 2.252 178.911 176.600 0.098 0.000 1.049 156 K CA 1.530 57.872 56.287 0.092 0.000 0.933 156 K CB -0.120 32.418 32.500 0.063 0.000 0.717 156 K HN 0.056 nan 8.250 nan 0.000 0.442 157 T N 0.914 115.538 114.554 0.117 0.000 2.684 157 T HA -0.149 4.203 4.350 0.004 0.000 0.267 157 T C 1.527 176.240 174.700 0.021 0.000 1.036 157 T CA 1.432 63.536 62.100 0.006 0.000 1.148 157 T CB -0.302 68.613 68.868 0.079 0.000 0.863 157 T HN 0.066 nan 8.240 nan 0.000 0.436 158 F N 1.399 121.288 119.950 -0.102 0.000 2.186 158 F HA 0.105 4.634 4.527 0.003 0.000 0.299 158 F C 2.349 178.105 175.800 -0.073 0.000 1.090 158 F CA 0.694 58.625 58.000 -0.115 0.000 1.307 158 F CB -0.371 38.578 39.000 -0.085 0.000 1.019 158 F HN 0.056 nan 8.300 nan 0.000 0.489 159 K N -0.658 119.827 120.400 0.141 0.000 2.057 159 K HA -0.249 4.073 4.320 0.004 0.000 0.207 159 K C 2.380 178.985 176.600 0.009 0.000 1.049 159 K CA 1.581 57.905 56.287 0.061 0.000 0.931 159 K CB -0.486 32.051 32.500 0.062 0.000 0.714 159 K HN 0.311 nan 8.250 nan 0.000 0.440 160 H N 0.399 119.427 119.070 -0.070 0.000 2.321 160 H HA -0.076 4.482 4.556 0.003 0.000 0.300 160 H C 0.253 175.486 175.328 -0.158 0.000 1.087 160 H CA 1.331 57.312 56.048 -0.113 0.000 1.319 160 H CB -0.212 29.464 29.762 -0.144 0.000 1.379 160 H HN 0.259 nan 8.280 nan 0.000 0.501 161 C N 1.960 121.161 119.300 -0.165 0.000 2.563 161 C HA 0.093 4.555 4.460 0.004 0.000 0.358 161 C C 0.210 175.048 174.990 -0.252 0.000 1.336 161 C CA -0.730 58.131 59.018 -0.261 0.000 2.454 161 C CB 0.444 27.964 27.740 -0.366 0.000 2.448 161 C HN 0.478 nan 8.230 nan 0.000 0.670 162 D N 2.131 122.395 120.400 -0.227 0.000 2.380 162 D HA 0.364 5.006 4.640 0.004 0.000 0.230 162 D C -0.027 176.166 176.300 -0.178 0.000 1.154 162 D CA 0.305 54.202 54.000 -0.172 0.000 0.859 162 D CB 0.565 41.285 40.800 -0.133 0.000 1.045 162 D HN 0.342 nan 8.370 nan 0.000 0.495 163 L N 1.787 122.912 121.223 -0.163 0.000 2.456 163 L HA 0.207 4.549 4.340 0.004 0.000 0.257 163 L C 1.082 177.897 176.870 -0.091 0.000 1.162 163 L CA -0.896 53.849 54.840 -0.158 0.000 0.808 163 L CB 0.551 42.540 42.059 -0.116 0.000 1.136 163 L HN 0.330 nan 8.230 nan 0.000 0.466 164 D N -1.024 119.333 120.400 -0.071 0.000 2.478 164 D HA 0.017 4.659 4.640 0.004 0.000 0.274 164 D C 0.495 176.783 176.300 -0.021 0.000 1.234 164 D CA -0.535 53.441 54.000 -0.039 0.000 1.069 164 D CB 0.214 40.998 40.800 -0.026 0.000 1.113 164 D HN 0.267 nan 8.370 nan 0.000 0.571 165 N N -1.037 117.656 118.700 -0.012 0.000 2.585 165 N HA -0.076 4.667 4.740 0.004 0.000 0.188 165 N C 0.627 176.137 175.510 0.001 0.000 1.102 165 N CA 0.461 53.508 53.050 -0.006 0.000 0.920 165 N CB -0.034 38.451 38.487 -0.003 0.000 0.963 165 N HN 0.275 nan 8.380 nan 0.000 0.447 166 S N -1.028 114.674 115.700 0.004 0.000 2.540 166 S HA 0.230 4.703 4.470 0.004 0.000 0.218 166 S C 1.179 175.792 174.600 0.022 0.000 0.977 166 S CA 0.260 58.467 58.200 0.012 0.000 0.918 166 S CB 0.636 63.845 63.200 0.015 0.000 0.806 166 S HN 0.500 nan 8.310 nan 0.000 0.496 167 G N 2.113 110.926 108.800 0.021 0.000 2.160 167 G HA2 -0.259 3.703 3.960 0.004 0.000 0.251 167 G HA3 -0.259 3.703 3.960 0.004 0.000 0.251 167 G C -0.174 174.790 174.900 0.106 0.000 1.008 167 G CA 0.181 45.311 45.100 0.050 0.000 0.724 167 G HN 0.453 nan 8.290 nan 0.000 0.514 168 K N -0.907 119.523 120.400 0.051 0.000 2.208 168 K HA 0.678 5.000 4.320 0.004 0.000 0.247 168 K C -0.396 176.138 176.600 -0.109 0.000 0.953 168 K CA -1.213 55.111 56.287 0.063 0.000 0.837 168 K CB 1.993 34.512 32.500 0.032 0.000 1.131 168 K HN 0.084 nan 8.250 nan 0.000 0.431 169 L N 3.601 124.667 121.223 -0.261 0.000 2.278 169 L HA 0.149 4.491 4.340 0.004 0.000 0.287 169 L C -0.459 176.341 176.870 -0.117 0.000 1.072 169 L CA 0.001 54.577 54.840 -0.440 0.000 0.819 169 L CB 0.177 41.691 42.059 -0.908 0.000 1.176 169 L HN 0.614 nan 8.230 nan 0.000 0.435 170 D N 3.424 123.803 120.400 -0.034 0.000 2.332 170 D HA 0.011 4.653 4.640 0.004 0.000 0.252 170 D C 0.961 177.353 176.300 0.153 0.000 1.050 170 D CA -0.434 53.641 54.000 0.125 0.000 0.970 170 D CB 1.578 42.413 40.800 0.058 0.000 1.141 170 D HN 0.326 nan 8.370 nan 0.000 0.485 171 V N 1.123 121.110 119.914 0.121 0.000 2.490 171 V HA -0.221 3.901 4.120 0.004 0.000 0.250 171 V C 1.354 177.379 176.094 -0.115 0.000 1.061 171 V CA 2.139 64.317 62.300 -0.203 0.000 1.064 171 V CB -0.510 31.162 31.823 -0.252 0.000 0.670 171 V HN 0.493 nan 8.190 nan 0.000 0.461 172 D N -0.258 120.132 120.400 -0.016 0.000 2.117 172 D HA -0.184 4.458 4.640 0.004 0.000 0.197 172 D C 2.088 178.395 176.300 0.011 0.000 0.987 172 D CA 1.699 55.721 54.000 0.037 0.000 0.829 172 D CB -0.138 40.696 40.800 0.057 0.000 0.961 172 D HN 0.632 nan 8.370 nan 0.000 0.460 173 E N 0.457 120.629 120.200 -0.046 0.000 2.051 173 E HA -0.163 4.189 4.350 0.004 0.000 0.192 173 E C 1.920 178.407 176.600 -0.188 0.000 0.991 173 E CA 0.845 57.182 56.400 -0.104 0.000 0.799 173 E CB -0.229 29.385 29.700 -0.143 0.000 0.748 173 E HN 0.010 nan 8.360 nan 0.000 0.449 174 M N -0.010 119.442 119.600 -0.247 0.000 2.229 174 M HA -0.058 4.424 4.480 0.004 0.000 0.264 174 M C 1.923 177.995 176.300 -0.380 0.000 1.063 174 M CA 1.685 56.731 55.300 -0.423 0.000 1.114 174 M CB -0.568 31.756 32.600 -0.460 0.000 1.387 174 M HN 0.116 nan 8.290 nan 0.000 0.420 175 T N 0.173 114.623 114.554 -0.174 0.000 2.708 175 T HA -0.120 4.232 4.350 0.004 0.000 0.266 175 T C 1.901 176.557 174.700 -0.073 0.000 1.037 175 T CA 1.538 63.624 62.100 -0.023 0.000 1.146 175 T CB -0.205 68.722 68.868 0.099 0.000 0.865 175 T HN 0.419 nan 8.240 nan 0.000 0.435 176 R N 0.814 121.262 120.500 -0.086 0.000 2.083 176 R HA -0.094 4.248 4.340 0.004 0.000 0.237 176 R C 2.816 179.018 176.300 -0.164 0.000 1.137 176 R CA 1.218 57.211 56.100 -0.178 0.000 0.951 176 R CB -0.229 30.039 30.300 -0.053 0.000 0.851 176 R HN 0.415 nan 8.270 nan 0.000 0.434 177 Q N -0.176 119.529 119.800 -0.159 0.000 2.084 177 Q HA -0.172 4.170 4.340 0.004 0.000 0.202 177 Q C 1.992 177.949 176.000 -0.071 0.000 0.978 177 Q CA 1.615 57.331 55.803 -0.145 0.000 0.844 177 Q CB -0.375 28.209 28.738 -0.257 0.000 0.898 177 Q HN 0.662 nan 8.270 nan 0.000 0.426 178 H N 0.308 119.320 119.070 -0.096 0.000 2.387 178 H HA -0.054 4.504 4.556 0.004 0.000 0.299 178 H C 2.319 177.625 175.328 -0.036 0.000 1.090 178 H CA 0.698 56.737 56.048 -0.015 0.000 1.332 178 H CB 0.108 29.953 29.762 0.139 0.000 1.386 178 H HN 0.106 nan 8.280 nan 0.000 0.516 179 L N -0.435 120.806 121.223 0.029 0.000 2.012 179 L HA -0.170 4.172 4.340 0.004 0.000 0.210 179 L C 2.856 179.775 176.870 0.082 0.000 1.073 179 L CA 1.328 56.171 54.840 0.005 0.000 0.748 179 L CB -0.686 41.262 42.059 -0.186 0.000 0.891 179 L HN 0.382 nan 8.230 nan 0.000 0.431 180 G N -0.986 107.826 108.800 0.021 0.000 2.403 180 G HA2 -0.270 3.692 3.960 0.004 0.000 0.216 180 G HA3 -0.270 3.692 3.960 0.004 0.000 0.216 180 G C 1.462 176.407 174.900 0.075 0.000 1.154 180 G CA 0.302 45.429 45.100 0.046 0.000 0.784 180 G HN 0.215 nan 8.290 nan 0.000 0.538 181 F N -0.145 119.721 119.950 -0.141 0.000 2.128 181 F HA 0.120 4.650 4.527 0.004 0.000 0.295 181 F C 2.203 177.849 175.800 -0.257 0.000 1.100 181 F CA 1.198 58.997 58.000 -0.334 0.000 1.260 181 F CB -0.041 38.584 39.000 -0.623 0.000 1.009 181 F HN 0.228 nan 8.300 nan 0.000 0.476 182 W N -2.724 118.701 121.300 0.208 0.000 2.704 182 W HA -0.040 4.622 4.660 0.003 0.000 0.266 182 W C 1.657 178.569 176.519 0.655 0.000 1.266 182 W CA 0.064 57.520 57.345 0.184 0.000 1.377 182 W CB -0.201 29.350 29.460 0.151 0.000 1.082 182 W HN -0.050 nan 8.180 nan 0.000 0.608 183 Y N -0.549 120.177 120.300 0.711 0.000 2.422 183 Y HA 0.039 4.591 4.550 0.004 0.000 0.291 183 Y C 2.524 178.609 175.900 0.308 0.000 1.144 183 Y CA 1.210 59.687 58.100 0.629 0.000 1.208 183 Y CB -1.100 37.615 38.460 0.426 0.000 1.195 183 Y HN -0.131 nan 8.280 nan 0.000 0.535 184 T N -3.045 111.691 114.554 0.304 0.000 3.044 184 T HA 0.211 4.563 4.350 0.004 0.000 0.260 184 T C 0.695 175.389 174.700 -0.010 0.000 1.019 184 T CA 0.019 62.135 62.100 0.027 0.000 0.921 184 T CB -0.157 68.713 68.868 0.003 0.000 1.053 184 T HN 0.048 nan 8.240 nan 0.000 0.533 185 L N 2.179 123.463 121.223 0.100 0.000 3.660 185 L HA -0.123 4.219 4.340 0.004 0.000 0.440 185 L C -0.416 176.456 176.870 0.004 0.000 1.262 185 L CA 0.376 55.250 54.840 0.056 0.000 0.837 185 L CB -1.701 40.416 42.059 0.097 0.000 1.689 185 L HN 0.476 nan 8.230 nan 0.000 0.890 186 D N 0.540 120.945 120.400 0.009 0.000 2.358 186 D HA 0.196 4.838 4.640 0.004 0.000 0.258 186 D C -1.107 175.205 176.300 0.020 0.000 1.223 186 D CA -1.804 52.200 54.000 0.006 0.000 0.886 186 D CB 1.184 41.989 40.800 0.008 0.000 1.120 186 D HN 0.146 nan 8.370 nan 0.000 0.482 187 P HA -0.125 nan 4.420 nan 0.000 0.218 187 P C 0.741 178.074 177.300 0.056 0.000 1.146 187 P CA 0.758 63.873 63.100 0.026 0.000 0.813 187 P CB 0.233 31.942 31.700 0.014 0.000 0.778 188 N N -0.636 118.095 118.700 0.051 0.000 2.443 188 N HA -0.077 4.665 4.740 0.004 0.000 0.184 188 N C 1.391 177.012 175.510 0.184 0.000 1.037 188 N CA 1.176 54.269 53.050 0.072 0.000 0.896 188 N CB -0.512 37.986 38.487 0.018 0.000 0.959 188 N HN 0.150 nan 8.380 nan 0.000 0.442 189 A N -0.092 122.823 122.820 0.159 0.000 2.267 189 A HA 0.079 4.401 4.320 0.004 0.000 0.213 189 A C 0.199 177.869 177.584 0.144 0.000 1.192 189 A CA -0.219 51.928 52.037 0.182 0.000 0.851 189 A CB 0.235 19.332 19.000 0.163 0.000 0.881 189 A HN -0.021 nan 8.150 nan 0.000 0.494 190 D N -0.096 120.389 120.400 0.142 0.000 2.443 190 D HA 0.382 5.024 4.640 0.004 0.000 0.239 190 D C 1.318 177.601 176.300 -0.027 0.000 1.136 190 D CA 1.769 55.837 54.000 0.113 0.000 0.879 190 D CB 0.588 41.427 40.800 0.064 0.000 1.195 190 D HN 0.455 nan 8.370 nan 0.000 0.443 191 G N 1.315 110.094 108.800 -0.034 0.000 2.159 191 G HA2 -0.321 3.641 3.960 0.004 0.000 0.256 191 G HA3 -0.321 3.641 3.960 0.004 0.000 0.256 191 G C 1.014 175.625 174.900 -0.480 0.000 0.977 191 G CA 0.431 45.435 45.100 -0.160 0.000 0.652 191 G HN 0.489 nan 8.290 nan 0.000 0.531 192 L N -0.550 120.206 121.223 -0.778 0.000 2.079 192 L HA 0.117 4.459 4.340 0.004 0.000 0.210 192 L C 1.830 178.215 176.870 -0.808 0.000 1.081 192 L CA 2.028 56.243 54.840 -1.042 0.000 0.752 192 L CB -0.361 40.922 42.059 -1.292 0.000 0.896 192 L HN 0.393 nan 8.230 nan 0.000 0.433 193 Y N -0.288 119.703 120.300 -0.514 0.000 2.801 193 Y HA 0.470 5.022 4.550 0.004 0.000 0.318 193 Y C 1.497 177.395 175.900 -0.003 0.000 1.073 193 Y CA -0.005 58.013 58.100 -0.136 0.000 1.360 193 Y CB -0.333 38.073 38.460 -0.091 0.000 1.220 193 Y HN 0.309 nan 8.280 nan 0.000 0.536 194 G N 1.301 110.116 108.800 0.024 0.000 2.611 194 G HA2 -0.433 3.529 3.960 0.004 0.000 0.301 194 G HA3 -0.433 3.529 3.960 0.004 0.000 0.301 194 G C 0.764 175.712 174.900 0.080 0.000 1.233 194 G CA 0.751 45.888 45.100 0.062 0.000 0.993 194 G HN 0.560 nan 8.290 nan 0.000 0.553 195 N N 0.059 118.825 118.700 0.111 0.000 2.336 195 N HA 0.296 5.039 4.740 0.004 0.000 0.189 195 N C 1.433 177.036 175.510 0.155 0.000 1.113 195 N CA 0.347 53.457 53.050 0.100 0.000 0.858 195 N CB 0.089 38.630 38.487 0.090 0.000 0.970 195 N HN 0.360 nan 8.380 nan 0.000 0.471 196 F N 1.504 121.466 119.950 0.020 0.000 2.092 196 F HA 0.139 4.669 4.527 0.004 0.000 0.286 196 F C 0.695 176.380 175.800 -0.192 0.000 1.116 196 F CA 0.460 58.474 58.000 0.023 0.000 1.185 196 F CB -0.429 38.623 39.000 0.087 0.000 1.034 196 F HN -0.337 nan 8.300 nan 0.000 0.479 197 V N 4.288 123.966 119.914 -0.393 0.000 2.455 197 V HA 0.223 4.345 4.120 0.004 0.000 0.273 197 V C -1.849 173.984 176.094 -0.435 0.000 1.045 197 V CA -1.420 60.444 62.300 -0.727 0.000 0.976 197 V CB 0.150 31.835 31.823 -0.229 0.000 0.993 197 V HN 0.185 nan 8.190 nan 0.000 0.475 198 P HA 0.000 nan 4.420 nan 0.000 0.216 198 P CA 0.000 62.871 63.100 -0.382 0.000 0.800 198 P CB 0.000 31.464 31.700 -0.394 0.000 0.726