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 1ru1_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVAYIAIGSN LASPLEQVNA ALKALGDIPE SHILTVSSFY RTPPXXXXXX DATA SEQUENCE PDYLNAAVAL ETSLAPEELL NHTQRIELQQ GRXXXXXXXX XRTLDLDIML DATA SEQUENCE FGNEVINTER LTVPHYDMKN RGFMLWPLFE IAPELVFPDG EMLRQILHTR DATA SEQUENCE AFDKLNKW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.460 174.700 -0.400 0.000 1.109 1 T CA 0.000 61.925 62.100 -0.291 0.000 1.349 1 T CB 0.000 68.627 68.868 -0.401 0.000 0.612 2 V N 2.285 121.968 119.914 -0.385 0.000 2.364 2 V HA 0.718 4.864 4.120 0.043 0.000 0.272 2 V C 0.477 176.239 176.094 -0.553 0.000 1.036 2 V CA -0.513 61.511 62.300 -0.460 0.000 0.880 2 V CB 0.870 32.452 31.823 -0.402 0.000 0.991 2 V HN 1.082 nan 8.190 nan 0.000 0.460 3 A N 5.196 127.677 122.820 -0.565 0.000 2.301 3 A HA 0.782 5.128 4.320 0.043 0.000 0.312 3 A C -1.157 176.189 177.584 -0.397 0.000 1.182 3 A CA -0.377 51.428 52.037 -0.386 0.000 0.826 3 A CB 0.453 19.314 19.000 -0.232 0.000 1.134 3 A HN 0.714 nan 8.150 nan 0.000 0.501 4 Y N 1.746 122.030 120.300 -0.027 0.000 2.331 4 Y HA 0.529 5.123 4.550 0.074 0.000 0.338 4 Y C 0.053 175.975 175.900 0.037 0.000 0.976 4 Y CA -0.196 57.901 58.100 -0.007 0.000 1.137 4 Y CB 1.410 39.858 38.460 -0.021 0.000 1.172 4 Y HN 0.481 nan 8.280 nan 0.000 0.478 5 I N 3.225 123.890 120.570 0.159 0.000 2.404 5 I HA 0.629 4.825 4.170 0.043 0.000 0.293 5 I C -0.201 175.992 176.117 0.126 0.000 0.992 5 I CA -1.022 60.356 61.300 0.130 0.000 1.149 5 I CB 1.689 39.745 38.000 0.092 0.000 1.315 5 I HN 0.637 nan 8.210 nan 0.000 0.446 6 A N 7.454 130.336 122.820 0.103 0.000 2.309 6 A HA 0.770 5.116 4.320 0.043 0.000 0.298 6 A C -0.508 177.126 177.584 0.083 0.000 1.165 6 A CA -0.348 51.742 52.037 0.089 0.000 0.821 6 A CB 0.352 19.378 19.000 0.045 0.000 1.102 6 A HN 0.666 nan 8.150 nan 0.000 0.500 7 I N 1.786 122.404 120.570 0.081 0.000 2.404 7 I HA 0.574 4.770 4.170 0.043 0.000 0.293 7 I C 0.640 176.783 176.117 0.043 0.000 0.992 7 I CA -0.271 61.055 61.300 0.044 0.000 1.149 7 I CB 2.289 40.288 38.000 -0.001 0.000 1.315 7 I HN 0.702 nan 8.210 nan 0.000 0.446 8 G N 2.975 111.801 108.800 0.044 0.000 2.707 8 G HA2 0.562 4.548 3.960 0.043 0.000 0.299 8 G HA3 0.562 4.548 3.960 0.043 0.000 0.299 8 G C -1.476 173.463 174.900 0.066 0.000 1.442 8 G CA -0.394 44.758 45.100 0.085 0.000 1.009 8 G HN 0.481 nan 8.290 nan 0.000 0.515 9 S N 0.179 115.889 115.700 0.016 0.000 2.575 9 S HA 0.422 4.918 4.470 0.043 0.000 0.278 9 S C 0.265 174.735 174.600 -0.217 0.000 1.139 9 S CA -0.676 57.463 58.200 -0.102 0.000 0.954 9 S CB 1.018 64.104 63.200 -0.190 0.000 1.054 9 S HN 0.894 nan 8.310 nan 0.000 0.483 10 N N 4.708 123.205 118.700 -0.338 0.000 2.235 10 N HA 0.271 5.036 4.740 0.043 0.000 0.231 10 N C -0.201 175.148 175.510 -0.269 0.000 1.177 10 N CA -0.526 52.204 53.050 -0.534 0.000 0.874 10 N CB 0.055 37.857 38.487 -1.141 0.000 1.097 10 N HN 0.426 nan 8.380 nan 0.000 0.518 11 L N 0.644 121.762 121.223 -0.174 0.000 2.483 11 L HA 0.118 4.483 4.340 0.043 0.000 0.275 11 L C 1.767 178.617 176.870 -0.032 0.000 1.220 11 L CA -0.252 54.530 54.840 -0.097 0.000 0.833 11 L CB 0.388 42.396 42.059 -0.085 0.000 1.102 11 L HN 0.238 nan 8.230 nan 0.000 0.490 12 A N 1.728 124.548 122.820 -0.000 0.000 1.940 12 A HA -0.097 4.249 4.320 0.043 0.000 0.219 12 A C 1.195 178.851 177.584 0.121 0.000 1.176 12 A CA 1.388 53.459 52.037 0.055 0.000 0.631 12 A CB -0.147 18.868 19.000 0.026 0.000 0.814 12 A HN 0.625 nan 8.150 nan 0.000 0.446 13 S N -0.098 115.645 115.700 0.072 0.000 2.252 13 S HA 0.384 4.880 4.470 0.043 0.000 0.187 13 S C -2.116 172.476 174.600 -0.013 0.000 1.587 13 S CA -0.749 57.502 58.200 0.085 0.000 1.215 13 S CB 1.407 64.645 63.200 0.062 0.000 1.085 13 S HN 0.451 nan 8.310 nan 0.000 0.466 14 P HA 0.150 nan 4.420 nan 0.000 0.251 14 P C 1.203 178.325 177.300 -0.297 0.000 1.223 14 P CA 0.036 62.990 63.100 -0.243 0.000 0.796 14 P CB 0.255 31.700 31.700 -0.425 0.000 1.068 15 L N 0.196 121.272 121.223 -0.245 0.000 2.046 15 L HA -0.163 4.203 4.340 0.043 0.000 0.208 15 L C 2.539 179.333 176.870 -0.127 0.000 1.077 15 L CA 1.700 56.412 54.840 -0.213 0.000 0.747 15 L CB -0.711 41.317 42.059 -0.051 0.000 0.896 15 L HN 0.010 nan 8.230 nan 0.000 0.432 16 E N -0.653 119.501 120.200 -0.076 0.000 2.107 16 E HA -0.259 4.117 4.350 0.043 0.000 0.191 16 E C 2.130 178.690 176.600 -0.067 0.000 0.982 16 E CA 0.787 57.159 56.400 -0.048 0.000 0.809 16 E CB -0.017 29.669 29.700 -0.024 0.000 0.756 16 E HN 0.447 nan 8.360 nan 0.000 0.459 17 Q N 0.787 120.531 119.800 -0.094 0.000 2.050 17 Q HA -0.162 4.204 4.340 0.043 0.000 0.202 17 Q C 2.226 178.155 176.000 -0.119 0.000 0.980 17 Q CA 1.401 57.147 55.803 -0.095 0.000 0.840 17 Q CB 0.153 28.829 28.738 -0.103 0.000 0.898 17 Q HN 0.140 nan 8.270 nan 0.000 0.424 18 V N 1.718 121.513 119.914 -0.198 0.000 2.343 18 V HA -0.257 3.889 4.120 0.043 0.000 0.247 18 V C 2.122 178.130 176.094 -0.144 0.000 1.051 18 V CA 1.850 64.001 62.300 -0.249 0.000 1.036 18 V CB -0.704 30.805 31.823 -0.525 0.000 0.654 18 V HN 0.449 nan 8.190 nan 0.000 0.451 19 N N 0.224 118.869 118.700 -0.091 0.000 2.188 19 N HA -0.119 4.647 4.740 0.043 0.000 0.184 19 N C 1.939 177.448 175.510 -0.002 0.000 1.018 19 N CA 1.533 54.585 53.050 0.004 0.000 0.858 19 N CB -0.132 38.376 38.487 0.036 0.000 0.989 19 N HN 0.493 nan 8.380 nan 0.000 0.426 20 A N 1.166 123.973 122.820 -0.020 0.000 1.902 20 A HA -0.019 4.327 4.320 0.043 0.000 0.217 20 A C 2.375 179.955 177.584 -0.007 0.000 1.181 20 A CA 1.831 53.862 52.037 -0.010 0.000 0.623 20 A CB -0.655 18.335 19.000 -0.016 0.000 0.818 20 A HN 0.334 nan 8.150 nan 0.000 0.443 21 A N -0.398 122.410 122.820 -0.020 0.000 1.898 21 A HA 0.005 4.351 4.320 0.043 0.000 0.216 21 A C 2.174 179.761 177.584 0.005 0.000 1.181 21 A CA 1.409 53.440 52.037 -0.011 0.000 0.620 21 A CB -0.561 18.422 19.000 -0.028 0.000 0.819 21 A HN 0.461 nan 8.150 nan 0.000 0.442 22 L N -0.681 120.547 121.223 0.009 0.000 2.046 22 L HA -0.197 4.169 4.340 0.043 0.000 0.208 22 L C 2.645 179.533 176.870 0.030 0.000 1.077 22 L CA 1.932 56.792 54.840 0.034 0.000 0.747 22 L CB -0.367 41.734 42.059 0.069 0.000 0.896 22 L HN 0.464 nan 8.230 nan 0.000 0.432 23 K N 0.225 120.641 120.400 0.026 0.000 2.057 23 K HA -0.202 4.144 4.320 0.043 0.000 0.207 23 K C 2.122 178.732 176.600 0.017 0.000 1.049 23 K CA 1.371 57.671 56.287 0.022 0.000 0.931 23 K CB -0.091 32.420 32.500 0.018 0.000 0.714 23 K HN 0.274 nan 8.250 nan 0.000 0.440 24 A N 1.309 124.139 122.820 0.016 0.000 1.902 24 A HA -0.133 4.212 4.320 0.043 0.000 0.217 24 A C 2.110 179.702 177.584 0.012 0.000 1.181 24 A CA 1.346 53.393 52.037 0.018 0.000 0.623 24 A CB -0.645 18.370 19.000 0.024 0.000 0.818 24 A HN 0.326 nan 8.150 nan 0.000 0.443 25 L N -0.687 120.545 121.223 0.014 0.000 2.042 25 L HA -0.155 4.211 4.340 0.043 0.000 0.210 25 L C 2.710 179.574 176.870 -0.010 0.000 1.076 25 L CA 1.132 55.975 54.840 0.005 0.000 0.749 25 L CB -0.743 41.325 42.059 0.015 0.000 0.893 25 L HN 0.501 nan 8.230 nan 0.000 0.432 26 G N -1.130 107.673 108.800 0.004 0.000 2.559 26 G HA2 -0.177 3.809 3.960 0.043 0.000 0.216 26 G HA3 -0.177 3.809 3.960 0.043 0.000 0.216 26 G C 0.960 175.861 174.900 0.002 0.000 1.126 26 G CA 0.436 45.542 45.100 0.010 0.000 0.778 26 G HN 0.307 nan 8.290 nan 0.000 0.543 27 D N 0.096 120.490 120.400 -0.009 0.000 2.349 27 D HA 0.125 4.791 4.640 0.043 0.000 0.214 27 D C 1.051 177.320 176.300 -0.052 0.000 1.063 27 D CA -0.260 53.730 54.000 -0.015 0.000 0.847 27 D CB 0.513 41.313 40.800 -0.000 0.000 0.933 27 D HN 0.276 nan 8.370 nan 0.000 0.513 28 I N 3.661 124.171 120.570 -0.100 0.000 2.683 28 I HA 0.004 4.200 4.170 0.043 0.000 0.286 28 I C -1.777 174.227 176.117 -0.189 0.000 1.175 28 I CA -1.206 59.941 61.300 -0.256 0.000 1.429 28 I CB 0.447 38.258 38.000 -0.315 0.000 1.371 28 I HN -0.209 nan 8.210 nan 0.000 0.569 29 P HA 0.053 nan 4.420 nan 0.000 0.274 29 P C -0.452 176.816 177.300 -0.054 0.000 1.246 29 P CA -0.177 62.879 63.100 -0.074 0.000 0.795 29 P CB 0.447 32.136 31.700 -0.019 0.000 1.006 30 E N -1.647 118.549 120.200 -0.006 0.000 2.539 30 E HA -0.143 4.233 4.350 0.043 0.000 0.253 30 E C -0.515 176.094 176.600 0.014 0.000 1.145 30 E CA 0.596 57.005 56.400 0.016 0.000 0.738 30 E CB -1.946 27.769 29.700 0.025 0.000 1.308 30 E HN 0.425 nan 8.360 nan 0.000 0.409 31 S N -1.077 114.632 115.700 0.016 0.000 2.570 31 S HA 0.691 5.187 4.470 0.043 0.000 0.270 31 S C -0.859 173.794 174.600 0.088 0.000 1.149 31 S CA -0.835 57.363 58.200 -0.003 0.000 0.837 31 S CB 1.606 64.768 63.200 -0.064 0.000 1.124 31 S HN 0.451 nan 8.310 nan 0.000 0.465 32 H N -1.657 117.375 119.070 -0.063 0.000 3.064 32 H HA 0.675 5.259 4.556 0.047 0.000 0.352 32 H C -1.545 173.748 175.328 -0.058 0.000 1.260 32 H CA -0.994 55.022 56.048 -0.053 0.000 1.160 32 H CB 0.228 29.963 29.762 -0.044 0.000 1.879 32 H HN 0.471 nan 8.280 nan 0.000 0.544 33 I N 2.660 123.243 120.570 0.023 0.000 2.529 33 I HA 0.004 4.200 4.170 0.043 0.000 0.284 33 I C 0.657 176.771 176.117 -0.004 0.000 1.082 33 I CA -0.168 61.112 61.300 -0.034 0.000 1.406 33 I CB 0.851 38.858 38.000 0.011 0.000 1.405 33 I HN 0.581 nan 8.210 nan 0.000 0.548 34 L N 3.632 124.803 121.223 -0.087 0.000 2.200 34 L HA 0.188 4.554 4.340 0.043 0.000 0.200 34 L C 0.876 177.742 176.870 -0.006 0.000 1.072 34 L CA 0.791 55.600 54.840 -0.052 0.000 0.787 34 L CB 0.017 41.997 42.059 -0.132 0.000 0.957 34 L HN 0.639 nan 8.230 nan 0.000 0.459 35 T N -1.000 113.551 114.554 -0.006 0.000 2.886 35 T HA 0.517 4.892 4.350 0.043 0.000 0.330 35 T C -1.658 173.072 174.700 0.050 0.000 1.488 35 T CA -0.423 61.693 62.100 0.025 0.000 1.054 35 T CB 1.630 70.518 68.868 0.033 0.000 1.348 35 T HN -0.253 nan 8.240 nan 0.000 0.489 36 V N 3.879 123.828 119.914 0.059 0.000 2.540 36 V HA 0.655 4.801 4.120 0.043 0.000 0.302 36 V C 0.689 176.838 176.094 0.092 0.000 1.035 36 V CA -0.809 61.547 62.300 0.094 0.000 0.873 36 V CB 1.794 33.675 31.823 0.097 0.000 0.992 36 V HN 1.092 nan 8.190 nan 0.000 0.428 37 S N 3.640 119.436 115.700 0.161 0.000 2.617 37 S HA 0.374 4.869 4.470 0.043 0.000 0.259 37 S C 0.426 175.091 174.600 0.109 0.000 1.301 37 S CA -0.435 57.879 58.200 0.189 0.000 0.984 37 S CB 0.864 64.258 63.200 0.323 0.000 0.954 37 S HN 0.673 nan 8.310 nan 0.000 0.572 38 S N 0.665 116.398 115.700 0.055 0.000 2.587 38 S HA 0.355 4.851 4.470 0.043 0.000 0.260 38 S C -0.450 174.114 174.600 -0.062 0.000 1.353 38 S CA -0.199 57.876 58.200 -0.208 0.000 0.995 38 S CB -0.329 62.617 63.200 -0.424 0.000 0.912 38 S HN 0.501 nan 8.310 nan 0.000 0.568 39 F N 1.264 121.092 119.950 -0.203 0.000 2.404 39 F HA 0.448 4.988 4.527 0.021 0.000 0.345 39 F C -0.062 175.645 175.800 -0.156 0.000 1.110 39 F CA -1.346 56.602 58.000 -0.087 0.000 1.130 39 F CB -0.227 38.730 39.000 -0.071 0.000 1.129 39 F HN 0.379 nan 8.300 nan 0.000 0.500 40 Y N 1.159 121.694 120.300 0.391 0.000 2.468 40 Y HA 0.511 5.106 4.550 0.075 0.000 0.342 40 Y C 0.270 176.434 175.900 0.440 0.000 1.021 40 Y CA -1.156 57.148 58.100 0.340 0.000 1.079 40 Y CB 1.728 40.338 38.460 0.249 0.000 1.226 40 Y HN 0.446 nan 8.280 nan 0.000 0.460 41 R N 1.866 122.684 120.500 0.531 0.000 2.229 41 R HA 0.465 4.830 4.340 0.043 0.000 0.332 41 R C -0.931 175.544 176.300 0.292 0.000 0.989 41 R CA -0.228 56.146 56.100 0.456 0.000 0.842 41 R CB 0.628 30.973 30.300 0.075 0.000 1.119 41 R HN 0.832 nan 8.270 nan 0.000 0.456 42 T N 2.845 117.574 114.554 0.291 0.000 2.876 42 T HA 0.538 4.914 4.350 0.043 0.000 0.289 42 T C -2.709 172.075 174.700 0.139 0.000 1.014 42 T CA -2.421 59.785 62.100 0.176 0.000 0.986 42 T CB 2.000 70.946 68.868 0.129 0.000 1.021 42 T HN 0.345 nan 8.240 nan 0.000 0.458 43 P HA 0.327 nan 4.420 nan 0.000 0.269 43 P C -2.338 175.004 177.300 0.071 0.000 1.209 43 P CA -0.838 62.312 63.100 0.083 0.000 0.776 43 P CB -0.354 31.379 31.700 0.056 0.000 0.876 52 D N -0.358 120.070 120.400 0.047 0.000 2.378 52 D HA 0.180 4.846 4.640 0.043 0.000 0.238 52 D C -0.420 175.962 176.300 0.137 0.000 1.180 52 D CA 0.735 54.819 54.000 0.139 0.000 0.895 52 D CB 0.174 41.054 40.800 0.134 0.000 1.192 52 D HN 0.196 nan 8.370 nan 0.000 0.438 53 Y N 0.106 120.471 120.300 0.107 0.000 2.352 53 Y HA 0.327 4.905 4.550 0.046 0.000 0.326 53 Y C 0.464 176.479 175.900 0.191 0.000 1.166 53 Y CA -0.722 57.411 58.100 0.055 0.000 1.182 53 Y CB 1.065 39.457 38.460 -0.114 0.000 1.216 53 Y HN 0.167 nan 8.280 nan 0.000 0.474 54 L N 3.744 125.026 121.223 0.100 0.000 2.275 54 L HA 0.438 4.803 4.340 0.043 0.000 0.288 54 L C -1.150 175.723 176.870 0.005 0.000 1.046 54 L CA -0.078 54.678 54.840 -0.141 0.000 0.805 54 L CB 0.314 41.880 42.059 -0.822 0.000 1.193 54 L HN 0.764 nan 8.230 nan 0.000 0.426 55 N N 3.524 122.311 118.700 0.145 0.000 2.238 55 N HA 0.871 5.636 4.740 0.043 0.000 0.302 55 N C -1.454 174.227 175.510 0.286 0.000 1.072 55 N CA -0.497 52.663 53.050 0.182 0.000 0.792 55 N CB 2.157 40.789 38.487 0.241 0.000 1.425 55 N HN 0.688 nan 8.380 nan 0.000 0.478 56 A N 0.584 123.541 122.820 0.229 0.000 2.606 56 A HA 0.880 5.226 4.320 0.043 0.000 0.293 56 A C -1.630 176.093 177.584 0.232 0.000 1.082 56 A CA -0.635 51.590 52.037 0.313 0.000 0.685 56 A CB 1.257 20.447 19.000 0.317 0.000 1.284 56 A HN 0.650 nan 8.150 nan 0.000 0.408 57 A N 0.199 123.171 122.820 0.252 0.000 2.350 57 A HA 0.771 5.116 4.320 0.043 0.000 0.324 57 A C -1.003 176.701 177.584 0.199 0.000 1.118 57 A CA -0.531 51.627 52.037 0.203 0.000 0.783 57 A CB 1.354 20.466 19.000 0.187 0.000 1.236 57 A HN 1.496 nan 8.150 nan 0.000 0.457 58 V N 1.166 121.184 119.914 0.174 0.000 2.531 58 V HA 0.664 4.809 4.120 0.043 0.000 0.301 58 V C 0.368 176.509 176.094 0.077 0.000 1.034 58 V CA -0.468 61.904 62.300 0.119 0.000 0.865 58 V CB 1.533 33.403 31.823 0.078 0.000 0.995 58 V HN 1.229 nan 8.190 nan 0.000 0.424 59 A N 5.088 127.907 122.820 -0.002 0.000 2.269 59 A HA 0.784 5.130 4.320 0.043 0.000 0.302 59 A C -0.877 176.560 177.584 -0.245 0.000 1.266 59 A CA -0.255 51.626 52.037 -0.261 0.000 0.894 59 A CB 0.436 19.303 19.000 -0.222 0.000 1.147 59 A HN 0.816 nan 8.150 nan 0.000 0.537 60 L N 2.315 123.347 121.223 -0.317 0.000 2.342 60 L HA 0.528 4.894 4.340 0.043 0.000 0.276 60 L C -0.113 176.541 176.870 -0.360 0.000 0.997 60 L CA -0.394 54.282 54.840 -0.272 0.000 0.838 60 L CB 1.607 43.564 42.059 -0.170 0.000 1.224 60 L HN 0.748 nan 8.230 nan 0.000 0.416 61 E N 2.939 122.874 120.200 -0.441 0.000 2.344 61 E HA 0.458 4.833 4.350 0.043 0.000 0.270 61 E C -0.853 175.561 176.600 -0.310 0.000 1.021 61 E CA 0.312 56.450 56.400 -0.436 0.000 0.887 61 E CB 0.826 30.163 29.700 -0.604 0.000 0.997 61 E HN 0.602 nan 8.360 nan 0.000 0.429 62 T N 2.451 116.865 114.554 -0.232 0.000 2.923 62 T HA 0.345 4.720 4.350 0.043 0.000 0.311 62 T C 0.030 174.693 174.700 -0.062 0.000 1.183 62 T CA -0.512 61.519 62.100 -0.116 0.000 1.020 62 T CB 1.255 70.080 68.868 -0.071 0.000 1.165 62 T HN 0.260 nan 8.240 nan 0.000 0.482 63 S N 2.460 118.162 115.700 0.004 0.000 2.535 63 S HA 0.353 4.849 4.470 0.043 0.000 0.214 63 S C 0.765 175.419 174.600 0.090 0.000 0.980 63 S CA -0.310 57.914 58.200 0.039 0.000 0.907 63 S CB -0.203 63.017 63.200 0.033 0.000 0.790 63 S HN 0.543 nan 8.310 nan 0.000 0.510 64 L N 1.875 123.167 121.223 0.115 0.000 2.467 64 L HA 0.325 4.691 4.340 0.043 0.000 0.270 64 L C 0.798 177.802 176.870 0.224 0.000 1.205 64 L CA -0.738 54.193 54.840 0.151 0.000 0.828 64 L CB 0.136 42.292 42.059 0.161 0.000 1.101 64 L HN 0.139 nan 8.230 nan 0.000 0.479 65 A N 3.434 126.329 122.820 0.124 0.000 2.425 65 A HA 0.279 4.625 4.320 0.043 0.000 0.242 65 A C -1.525 175.998 177.584 -0.102 0.000 1.077 65 A CA -1.066 50.990 52.037 0.032 0.000 0.781 65 A CB -0.137 18.856 19.000 -0.013 0.000 1.020 65 A HN 0.613 nan 8.150 nan 0.000 0.494 66 P HA -0.230 nan 4.420 nan 0.000 0.215 66 P C 1.230 178.384 177.300 -0.244 0.000 1.157 66 P CA 1.877 64.534 63.100 -0.739 0.000 0.874 66 P CB -0.014 31.125 31.700 -0.935 0.000 0.790 67 E N 0.559 120.658 120.200 -0.167 0.000 2.274 67 E HA -0.178 4.197 4.350 0.043 0.000 0.194 67 E C 1.600 178.183 176.600 -0.029 0.000 0.996 67 E CA 1.053 57.405 56.400 -0.080 0.000 0.840 67 E CB -0.759 28.898 29.700 -0.071 0.000 0.772 67 E HN 0.359 nan 8.360 nan 0.000 0.491 68 E N 0.681 120.878 120.200 -0.005 0.000 2.072 68 E HA -0.125 4.250 4.350 0.043 0.000 0.191 68 E C 2.153 178.840 176.600 0.146 0.000 0.985 68 E CA 0.826 57.258 56.400 0.053 0.000 0.801 68 E CB -0.144 29.611 29.700 0.091 0.000 0.750 68 E HN 0.141 nan 8.360 nan 0.000 0.452 69 L N 1.192 122.507 121.223 0.153 0.000 2.046 69 L HA -0.150 4.215 4.340 0.043 0.000 0.208 69 L C 2.179 179.144 176.870 0.158 0.000 1.077 69 L CA 1.276 56.238 54.840 0.203 0.000 0.747 69 L CB -0.435 41.765 42.059 0.234 0.000 0.896 69 L HN 0.117 nan 8.230 nan 0.000 0.432 70 L N 0.066 121.339 121.223 0.083 0.000 2.046 70 L HA -0.213 4.153 4.340 0.043 0.000 0.208 70 L C 2.241 179.137 176.870 0.043 0.000 1.077 70 L CA 1.704 56.579 54.840 0.058 0.000 0.747 70 L CB -1.039 41.032 42.059 0.019 0.000 0.896 70 L HN 0.379 nan 8.230 nan 0.000 0.432 71 N N -0.909 117.795 118.700 0.006 0.000 2.104 71 N HA -0.216 4.550 4.740 0.043 0.000 0.190 71 N C 1.876 177.349 175.510 -0.062 0.000 1.024 71 N CA 1.607 54.621 53.050 -0.060 0.000 0.853 71 N CB -0.543 37.860 38.487 -0.140 0.000 1.008 71 N HN 0.531 nan 8.380 nan 0.000 0.424 72 H N 0.389 119.474 119.070 0.026 0.000 2.326 72 H HA -0.036 4.545 4.556 0.042 0.000 0.301 72 H C 2.135 177.481 175.328 0.030 0.000 1.081 72 H CA 1.972 58.036 56.048 0.028 0.000 1.334 72 H CB -0.457 29.325 29.762 0.033 0.000 1.385 72 H HN 0.429 nan 8.280 nan 0.000 0.504 73 T N -0.799 113.850 114.554 0.158 0.000 2.821 73 T HA -0.138 4.238 4.350 0.043 0.000 0.267 73 T C 1.940 176.684 174.700 0.073 0.000 1.046 73 T CA 1.123 63.286 62.100 0.105 0.000 1.139 73 T CB -0.182 68.746 68.868 0.100 0.000 0.871 73 T HN 0.326 nan 8.240 nan 0.000 0.454 74 Q N 0.486 120.320 119.800 0.056 0.000 2.119 74 Q HA -0.010 4.355 4.340 0.043 0.000 0.201 74 Q C 2.600 178.615 176.000 0.026 0.000 0.972 74 Q CA 1.119 56.944 55.803 0.036 0.000 0.847 74 Q CB -0.197 28.554 28.738 0.020 0.000 0.903 74 Q HN 0.586 nan 8.270 nan 0.000 0.433 75 R N 0.925 121.438 120.500 0.023 0.000 2.083 75 R HA -0.158 4.208 4.340 0.043 0.000 0.237 75 R C 2.033 178.353 176.300 0.034 0.000 1.137 75 R CA 1.385 57.497 56.100 0.020 0.000 0.951 75 R CB -0.228 30.080 30.300 0.013 0.000 0.851 75 R HN 0.225 nan 8.270 nan 0.000 0.434 76 I N 0.896 121.497 120.570 0.052 0.000 2.315 76 I HA -0.220 3.975 4.170 0.043 0.000 0.248 76 I C 2.101 178.236 176.117 0.029 0.000 1.117 76 I CA 1.404 62.731 61.300 0.044 0.000 1.404 76 I CB -0.296 37.735 38.000 0.053 0.000 1.071 76 I HN 0.307 nan 8.210 nan 0.000 0.419 77 E N 0.822 121.041 120.200 0.032 0.000 2.085 77 E HA -0.232 4.143 4.350 0.043 0.000 0.194 77 E C 2.307 178.917 176.600 0.017 0.000 0.994 77 E CA 1.255 57.670 56.400 0.025 0.000 0.801 77 E CB -0.132 29.588 29.700 0.032 0.000 0.743 77 E HN 0.495 nan 8.360 nan 0.000 0.453 78 L N 0.482 121.715 121.223 0.016 0.000 2.072 78 L HA -0.185 4.181 4.340 0.043 0.000 0.205 78 L C 2.517 179.392 176.870 0.008 0.000 1.079 78 L CA 1.095 55.941 54.840 0.011 0.000 0.752 78 L CB -0.220 41.844 42.059 0.009 0.000 0.906 78 L HN 0.140 nan 8.230 nan 0.000 0.436 79 Q N -0.739 119.068 119.800 0.011 0.000 2.083 79 Q HA -0.158 4.208 4.340 0.043 0.000 0.198 79 Q C 2.010 178.014 176.000 0.005 0.000 0.969 79 Q CA 0.991 56.800 55.803 0.010 0.000 0.838 79 Q CB 0.107 28.854 28.738 0.016 0.000 0.900 79 Q HN 0.405 nan 8.270 nan 0.000 0.436 80 Q N -0.278 119.525 119.800 0.005 0.000 2.408 80 Q HA 0.138 4.504 4.340 0.043 0.000 0.205 80 Q C 0.757 176.751 176.000 -0.010 0.000 0.919 80 Q CA 0.405 56.206 55.803 -0.004 0.000 0.932 80 Q CB 0.099 28.834 28.738 -0.005 0.000 1.058 80 Q HN 0.233 nan 8.270 nan 0.000 0.517 81 G N 0.887 109.684 108.800 -0.004 0.000 2.699 81 G HA2 0.186 4.172 3.960 0.043 0.000 0.246 81 G HA3 0.186 4.172 3.960 0.043 0.000 0.246 81 G C 0.024 174.918 174.900 -0.010 0.000 1.219 81 G CA -0.406 44.690 45.100 -0.007 0.000 0.866 81 G HN 0.088 nan 8.290 nan 0.000 0.572 93 T N 1.032 115.593 114.554 0.012 0.000 2.669 93 T HA 0.229 4.605 4.350 0.043 0.000 0.305 93 T C -1.110 173.601 174.700 0.018 0.000 1.838 93 T CA -0.933 61.174 62.100 0.011 0.000 0.978 93 T CB 0.865 69.748 68.868 0.026 0.000 1.851 93 T HN 0.417 nan 8.240 nan 0.000 0.503 94 L N 1.207 122.435 121.223 0.008 0.000 2.397 94 L HA 0.777 5.142 4.340 0.043 0.000 0.271 94 L C -0.766 176.128 176.870 0.040 0.000 1.148 94 L CA 0.418 55.263 54.840 0.009 0.000 0.825 94 L CB 0.613 42.665 42.059 -0.012 0.000 1.117 94 L HN 0.769 nan 8.230 nan 0.000 0.456 95 D N 3.867 124.299 120.400 0.054 0.000 2.696 95 D HA 0.425 5.091 4.640 0.043 0.000 0.251 95 D C -1.479 174.864 176.300 0.071 0.000 1.188 95 D CA -0.104 53.943 54.000 0.077 0.000 0.876 95 D CB 1.135 42.000 40.800 0.108 0.000 1.334 95 D HN 0.570 nan 8.370 nan 0.000 0.540 96 L N 3.422 124.691 121.223 0.077 0.000 2.324 96 L HA 0.449 4.815 4.340 0.043 0.000 0.274 96 L C -0.773 176.161 176.870 0.107 0.000 1.012 96 L CA -0.843 54.045 54.840 0.081 0.000 0.859 96 L CB 1.356 43.457 42.059 0.071 0.000 1.224 96 L HN 0.241 nan 8.230 nan 0.000 0.429 97 D N 3.633 124.103 120.400 0.118 0.000 2.217 97 D HA 0.431 5.097 4.640 0.043 0.000 0.243 97 D C 0.058 176.455 176.300 0.162 0.000 1.054 97 D CA -0.180 53.918 54.000 0.163 0.000 0.838 97 D CB 2.553 43.446 40.800 0.155 0.000 1.162 97 D HN 0.261 nan 8.370 nan 0.000 0.472 98 I N 3.221 123.909 120.570 0.197 0.000 2.347 98 I HA 0.064 4.260 4.170 0.043 0.000 0.294 98 I C 1.654 177.913 176.117 0.237 0.000 1.090 98 I CA -0.030 61.392 61.300 0.203 0.000 1.314 98 I CB 0.599 38.719 38.000 0.200 0.000 1.423 98 I HN 0.295 nan 8.210 nan 0.000 0.503 99 M N 5.761 125.486 119.600 0.209 0.000 2.216 99 M HA 0.143 4.648 4.480 0.043 0.000 0.264 99 M C 0.180 176.625 176.300 0.241 0.000 1.080 99 M CA 1.405 56.832 55.300 0.212 0.000 1.153 99 M CB 0.264 32.946 32.600 0.137 0.000 1.356 99 M HN 0.400 nan 8.290 nan 0.000 0.432 100 L N -1.317 120.056 121.223 0.249 0.000 2.409 100 L HA 0.440 4.806 4.340 0.043 0.000 0.262 100 L C -1.515 175.521 176.870 0.276 0.000 0.992 100 L CA -0.624 54.364 54.840 0.246 0.000 0.817 100 L CB 2.721 44.902 42.059 0.204 0.000 1.350 100 L HN -0.070 nan 8.230 nan 0.000 0.411 101 F N 1.972 121.979 119.950 0.094 0.000 2.532 101 F HA 0.631 5.182 4.527 0.040 0.000 0.365 101 F C 0.832 176.656 175.800 0.040 0.000 1.112 101 F CA 0.300 58.331 58.000 0.052 0.000 1.082 101 F CB 0.928 39.956 39.000 0.046 0.000 1.319 101 F HN 0.680 nan 8.300 nan 0.000 0.457 102 G N 4.978 113.684 108.800 -0.157 0.000 2.614 102 G HA2 -0.447 3.539 3.960 0.043 0.000 0.303 102 G HA3 -0.447 3.539 3.960 0.043 0.000 0.303 102 G C 0.456 175.387 174.900 0.052 0.000 1.270 102 G CA 0.764 45.828 45.100 -0.060 0.000 0.988 102 G HN 0.760 nan 8.290 nan 0.000 0.551 103 N N 1.652 120.392 118.700 0.068 0.000 2.238 103 N HA 0.225 4.991 4.740 0.043 0.000 0.222 103 N C 0.280 175.855 175.510 0.108 0.000 1.133 103 N CA 0.591 53.686 53.050 0.076 0.000 0.854 103 N CB 0.140 38.657 38.487 0.050 0.000 1.041 103 N HN 0.623 nan 8.380 nan 0.000 0.510 104 E N -0.420 119.874 120.200 0.157 0.000 2.366 104 E HA 0.165 4.540 4.350 0.043 0.000 0.266 104 E C -0.634 176.046 176.600 0.133 0.000 1.051 104 E CA -0.332 56.160 56.400 0.152 0.000 0.884 104 E CB 1.771 31.593 29.700 0.204 0.000 1.006 104 E HN -0.094 nan 8.360 nan 0.000 0.417 105 V N 4.691 124.662 119.914 0.094 0.000 2.370 105 V HA 0.318 4.464 4.120 0.043 0.000 0.279 105 V C -0.101 176.022 176.094 0.050 0.000 1.029 105 V CA -0.355 61.991 62.300 0.078 0.000 0.870 105 V CB 0.578 32.439 31.823 0.063 0.000 0.984 105 V HN 0.493 nan 8.190 nan 0.000 0.451 106 I N 5.184 125.780 120.570 0.043 0.000 2.436 106 I HA 0.509 4.705 4.170 0.043 0.000 0.289 106 I C -0.345 175.778 176.117 0.009 0.000 1.010 106 I CA -0.428 60.876 61.300 0.007 0.000 1.098 106 I CB 1.899 39.883 38.000 -0.026 0.000 1.266 106 I HN 0.505 nan 8.210 nan 0.000 0.434 107 N N 5.106 123.804 118.700 -0.003 0.000 2.750 107 N HA 0.219 4.985 4.740 0.043 0.000 0.253 107 N C -0.624 174.875 175.510 -0.018 0.000 1.408 107 N CA -0.239 52.807 53.050 -0.007 0.000 0.780 107 N CB 1.814 40.300 38.487 -0.001 0.000 1.191 107 N HN 0.712 nan 8.380 nan 0.000 0.511 108 T N -2.671 111.868 114.554 -0.026 0.000 2.905 108 T HA 0.419 4.794 4.350 0.043 0.000 0.283 108 T C 1.207 175.886 174.700 -0.034 0.000 1.031 108 T CA -0.447 61.635 62.100 -0.030 0.000 1.002 108 T CB 1.759 70.606 68.868 -0.034 0.000 1.200 108 T HN -0.086 nan 8.240 nan 0.000 0.560 109 E N 0.104 120.284 120.200 -0.033 0.000 2.085 109 E HA -0.089 4.287 4.350 0.043 0.000 0.194 109 E C 2.270 178.847 176.600 -0.039 0.000 0.994 109 E CA 1.427 57.806 56.400 -0.036 0.000 0.801 109 E CB -0.152 29.529 29.700 -0.031 0.000 0.743 109 E HN 0.522 nan 8.360 nan 0.000 0.453 110 R N -0.798 119.681 120.500 -0.035 0.000 2.210 110 R HA 0.178 4.543 4.340 0.043 0.000 0.203 110 R C -0.178 176.104 176.300 -0.030 0.000 1.010 110 R CA 0.179 56.260 56.100 -0.032 0.000 1.008 110 R CB 0.317 30.599 30.300 -0.030 0.000 0.923 110 R HN 0.029 nan 8.270 nan 0.000 0.469 111 L N 0.320 121.524 121.223 -0.032 0.000 2.476 111 L HA 0.308 4.673 4.340 0.043 0.000 0.269 111 L C -1.343 175.517 176.870 -0.017 0.000 0.965 111 L CA -0.079 54.748 54.840 -0.022 0.000 0.845 111 L CB 2.480 44.517 42.059 -0.036 0.000 1.259 111 L HN -0.216 nan 8.230 nan 0.000 0.403 112 T N 4.240 118.793 114.554 -0.003 0.000 2.809 112 T HA 0.707 5.083 4.350 0.043 0.000 0.296 112 T C -0.952 173.788 174.700 0.066 0.000 1.015 112 T CA -0.325 61.783 62.100 0.013 0.000 0.954 112 T CB 0.981 69.838 68.868 -0.018 0.000 0.950 112 T HN 0.274 nan 8.240 nan 0.000 0.450 113 V N 6.565 126.527 119.914 0.080 0.000 2.577 113 V HA 0.406 4.552 4.120 0.043 0.000 0.303 113 V C -2.405 173.772 176.094 0.138 0.000 1.042 113 V CA -2.327 60.052 62.300 0.132 0.000 0.872 113 V CB 2.028 33.932 31.823 0.134 0.000 0.998 113 V HN 0.590 nan 8.190 nan 0.000 0.423 114 P HA 0.038 nan 4.420 nan 0.000 0.268 114 P C -0.127 177.306 177.300 0.222 0.000 1.208 114 P CA -0.069 63.171 63.100 0.233 0.000 0.777 114 P CB 0.239 32.120 31.700 0.302 0.000 0.875 115 H N 2.950 122.112 119.070 0.153 0.000 3.094 115 H HA -0.132 4.465 4.556 0.068 0.000 0.320 115 H C 0.835 176.225 175.328 0.102 0.000 1.000 115 H CA 0.405 56.543 56.048 0.150 0.000 1.413 115 H CB 0.373 30.202 29.762 0.112 0.000 1.405 115 H HN 0.499 nan 8.280 nan 0.000 0.586 116 Y N 3.304 123.414 120.300 -0.316 0.000 2.384 116 Y HA -0.127 4.452 4.550 0.049 0.000 0.289 116 Y C 0.956 176.807 175.900 -0.082 0.000 1.152 116 Y CA 1.479 59.470 58.100 -0.181 0.000 1.258 116 Y CB -0.091 38.243 38.460 -0.211 0.000 0.979 116 Y HN 0.544 nan 8.280 nan 0.000 0.549 117 D N -0.615 119.351 120.400 -0.724 0.000 2.520 117 D HA 0.032 4.697 4.640 0.043 0.000 0.223 117 D C 1.939 178.105 176.300 -0.224 0.000 1.186 117 D CA 0.578 54.251 54.000 -0.544 0.000 0.821 117 D CB -0.188 40.089 40.800 -0.872 0.000 1.072 117 D HN 0.417 nan 8.370 nan 0.000 0.518 118 M N -0.371 119.219 119.600 -0.018 0.000 2.195 118 M HA -0.141 4.365 4.480 0.043 0.000 0.260 118 M C 1.293 177.475 176.300 -0.198 0.000 1.066 118 M CA 1.435 56.642 55.300 -0.154 0.000 1.089 118 M CB -0.473 32.098 32.600 -0.049 0.000 1.377 118 M HN -0.190 nan 8.290 nan 0.000 0.411 119 K N 0.549 120.841 120.400 -0.180 0.000 2.362 119 K HA 0.014 4.360 4.320 0.043 0.000 0.200 119 K C 0.889 177.451 176.600 -0.063 0.000 1.046 119 K CA 0.757 56.935 56.287 -0.182 0.000 0.952 119 K CB -0.310 32.005 32.500 -0.307 0.000 0.753 119 K HN 0.500 nan 8.250 nan 0.000 0.466 120 N N 1.010 119.641 118.700 -0.116 0.000 2.270 120 N HA 0.028 4.794 4.740 0.043 0.000 0.198 120 N C -0.512 174.827 175.510 -0.286 0.000 1.117 120 N CA 0.282 53.300 53.050 -0.054 0.000 0.845 120 N CB 0.575 39.006 38.487 -0.093 0.000 0.980 120 N HN 0.089 nan 8.380 nan 0.000 0.486 121 R N -0.429 119.760 120.500 -0.518 0.000 2.422 121 R HA 0.303 4.668 4.340 0.043 0.000 0.307 121 R C 1.135 176.855 176.300 -0.967 0.000 1.004 121 R CA -0.395 55.161 56.100 -0.906 0.000 0.882 121 R CB 1.149 30.673 30.300 -1.293 0.000 1.164 121 R HN -0.074 nan 8.270 nan 0.000 0.489 122 G N 2.586 110.697 108.800 -1.148 0.000 2.475 122 G HA2 -0.304 3.681 3.960 0.043 0.000 0.220 122 G HA3 -0.304 3.681 3.960 0.043 0.000 0.220 122 G C 1.089 175.871 174.900 -0.196 0.000 1.125 122 G CA 0.785 45.496 45.100 -0.649 0.000 0.755 122 G HN 0.668 nan 8.290 nan 0.000 0.565 123 F N -0.496 119.347 119.950 -0.178 0.000 2.502 123 F HA 0.306 4.854 4.527 0.034 0.000 0.298 123 F C 2.310 178.057 175.800 -0.090 0.000 1.111 123 F CA 0.546 58.491 58.000 -0.092 0.000 1.445 123 F CB -0.249 38.691 39.000 -0.101 0.000 1.081 123 F HN 0.087 nan 8.300 nan 0.000 0.558 124 M N -0.028 119.329 119.600 -0.404 0.000 2.429 124 M HA 0.116 4.622 4.480 0.043 0.000 0.265 124 M C 2.060 178.273 176.300 -0.144 0.000 1.120 124 M CA 0.917 56.075 55.300 -0.236 0.000 1.173 124 M CB -0.220 32.140 32.600 -0.399 0.000 1.343 124 M HN 0.220 nan 8.290 nan 0.000 0.464 125 L N -1.557 119.541 121.223 -0.207 0.000 2.131 125 L HA -0.095 4.270 4.340 0.043 0.000 0.206 125 L C 2.149 178.939 176.870 -0.135 0.000 1.087 125 L CA 1.290 56.029 54.840 -0.169 0.000 0.767 125 L CB -0.504 41.411 42.059 -0.240 0.000 0.917 125 L HN 0.396 nan 8.230 nan 0.000 0.441 126 W N 0.928 122.177 121.300 -0.085 0.000 2.355 126 W HA -0.113 4.550 4.660 0.006 0.000 0.309 126 W C -0.279 176.170 176.519 -0.117 0.000 1.206 126 W CA 0.617 57.906 57.345 -0.092 0.000 1.284 126 W CB -1.451 27.876 29.460 -0.222 0.000 1.145 126 W HN 0.105 nan 8.180 nan 0.000 0.502 127 P HA -0.179 nan 4.420 nan 0.000 0.217 127 P C 1.633 179.028 177.300 0.159 0.000 1.150 127 P CA 1.190 64.350 63.100 0.099 0.000 0.832 127 P CB -0.239 31.554 31.700 0.156 0.000 0.787 128 L N -1.078 120.195 121.223 0.084 0.000 2.046 128 L HA -0.110 4.256 4.340 0.043 0.000 0.208 128 L C 2.206 179.085 176.870 0.013 0.000 1.077 128 L CA 1.752 56.591 54.840 -0.002 0.000 0.747 128 L CB -1.520 40.484 42.059 -0.091 0.000 0.896 128 L HN -0.141 nan 8.230 nan 0.000 0.432 129 F N 0.574 120.490 119.950 -0.056 0.000 2.269 129 F HA -0.209 4.313 4.527 -0.008 0.000 0.301 129 F C 2.444 178.288 175.800 0.073 0.000 1.082 129 F CA 1.878 59.863 58.000 -0.026 0.000 1.360 129 F CB -0.286 38.675 39.000 -0.065 0.000 1.041 129 F HN 0.397 nan 8.300 nan 0.000 0.512 130 E N 0.722 120.987 120.200 0.109 0.000 2.110 130 E HA -0.222 4.153 4.350 0.043 0.000 0.193 130 E C 2.061 178.632 176.600 -0.047 0.000 0.988 130 E CA 1.889 58.317 56.400 0.047 0.000 0.804 130 E CB -0.338 29.510 29.700 0.246 0.000 0.745 130 E HN 0.694 nan 8.360 nan 0.000 0.458 131 I N -3.545 117.019 120.570 -0.009 0.000 3.941 131 I HA 0.368 4.563 4.170 0.043 0.000 0.321 131 I C 0.782 176.880 176.117 -0.032 0.000 1.284 131 I CA 0.143 61.450 61.300 0.011 0.000 1.226 131 I CB 0.959 39.022 38.000 0.105 0.000 1.045 131 I HN 0.007 nan 8.210 nan 0.000 0.420 132 A N 2.383 125.120 122.820 -0.138 0.000 3.410 132 A HA 0.500 4.846 4.320 0.043 0.000 0.276 132 A C -1.892 175.561 177.584 -0.219 0.000 0.995 132 A CA -0.753 51.180 52.037 -0.174 0.000 0.934 132 A CB -0.235 18.578 19.000 -0.311 0.000 1.191 132 A HN 0.107 nan 8.150 nan 0.000 0.511 133 P HA -0.149 nan 4.420 nan 0.000 0.221 133 P C 0.465 177.735 177.300 -0.050 0.000 1.145 133 P CA 1.294 64.116 63.100 -0.463 0.000 0.795 133 P CB 0.405 31.688 31.700 -0.695 0.000 0.775 134 E N -0.582 119.582 120.200 -0.060 0.000 2.463 134 E HA 0.120 4.496 4.350 0.043 0.000 0.193 134 E C 0.737 177.317 176.600 -0.033 0.000 1.041 134 E CA -0.670 55.723 56.400 -0.011 0.000 0.879 134 E CB -0.501 29.188 29.700 -0.018 0.000 0.997 134 E HN 0.295 nan 8.360 nan 0.000 0.478 135 L N 1.350 122.521 121.223 -0.086 0.000 2.490 135 L HA -0.011 4.354 4.340 0.043 0.000 0.274 135 L C -0.425 176.355 176.870 -0.149 0.000 1.201 135 L CA 0.099 54.831 54.840 -0.180 0.000 0.869 135 L CB 0.606 42.453 42.059 -0.352 0.000 1.123 135 L HN -0.246 nan 8.230 nan 0.000 0.484 136 V N 5.952 125.777 119.914 -0.147 0.000 2.409 136 V HA 0.320 4.466 4.120 0.043 0.000 0.291 136 V C -0.001 176.034 176.094 -0.100 0.000 1.020 136 V CA -0.598 61.670 62.300 -0.053 0.000 0.848 136 V CB 1.170 32.994 31.823 0.002 0.000 0.990 136 V HN 0.495 nan 8.190 nan 0.000 0.430 137 F N 5.556 125.502 119.950 -0.007 0.000 2.485 137 F HA 0.241 4.783 4.527 0.025 0.000 0.327 137 F C -0.886 174.923 175.800 0.015 0.000 1.203 137 F CA -1.224 56.779 58.000 0.004 0.000 1.295 137 F CB 0.185 39.183 39.000 -0.004 0.000 1.191 137 F HN 0.363 nan 8.300 nan 0.000 0.588 138 P HA -0.190 nan 4.420 nan 0.000 0.217 138 P C 0.785 178.156 177.300 0.118 0.000 1.148 138 P CA 1.609 64.792 63.100 0.138 0.000 0.828 138 P CB -0.039 31.742 31.700 0.134 0.000 0.783 139 D N -1.880 118.599 120.400 0.131 0.000 2.349 139 D HA 0.043 4.709 4.640 0.043 0.000 0.224 139 D C 1.426 177.766 176.300 0.066 0.000 1.029 139 D CA 0.786 54.829 54.000 0.072 0.000 0.879 139 D CB -0.797 40.024 40.800 0.035 0.000 0.906 139 D HN 0.248 nan 8.370 nan 0.000 0.528 140 G N 0.066 108.926 108.800 0.099 0.000 2.194 140 G HA2 -0.272 3.714 3.960 0.043 0.000 0.236 140 G HA3 -0.272 3.714 3.960 0.043 0.000 0.236 140 G C 0.006 174.958 174.900 0.088 0.000 0.987 140 G CA 0.014 45.161 45.100 0.078 0.000 0.635 140 G HN 0.459 nan 8.290 nan 0.000 0.520 141 E N 0.234 120.499 120.200 0.108 0.000 2.404 141 E HA 0.477 4.852 4.350 0.043 0.000 0.261 141 E C 0.561 177.296 176.600 0.225 0.000 1.074 141 E CA 0.265 56.723 56.400 0.097 0.000 0.917 141 E CB 0.403 30.091 29.700 -0.021 0.000 0.965 141 E HN 0.425 nan 8.360 nan 0.000 0.433 142 M N 2.914 122.602 119.600 0.146 0.000 2.205 142 M HA 0.105 4.611 4.480 0.043 0.000 0.344 142 M C 0.682 177.081 176.300 0.165 0.000 1.085 142 M CA -0.498 54.885 55.300 0.139 0.000 1.001 142 M CB 1.466 34.105 32.600 0.066 0.000 1.626 142 M HN 0.502 nan 8.290 nan 0.000 0.442 143 L N 4.720 126.060 121.223 0.195 0.000 2.012 143 L HA -0.183 4.183 4.340 0.043 0.000 0.210 143 L C 2.607 179.477 176.870 0.000 0.000 1.073 143 L CA 2.171 57.115 54.840 0.173 0.000 0.748 143 L CB -0.553 41.572 42.059 0.110 0.000 0.891 143 L HN 0.837 nan 8.230 nan 0.000 0.431 144 R N -0.887 119.633 120.500 0.033 0.000 2.127 144 R HA -0.258 4.108 4.340 0.043 0.000 0.238 144 R C 2.176 178.455 176.300 -0.036 0.000 1.134 144 R CA 1.839 57.898 56.100 -0.068 0.000 0.975 144 R CB -0.656 29.723 30.300 0.130 0.000 0.865 144 R HN 0.459 nan 8.270 nan 0.000 0.447 145 Q N 1.134 120.929 119.800 -0.008 0.000 2.083 145 Q HA 0.015 4.380 4.340 0.043 0.000 0.198 145 Q C 2.048 178.001 176.000 -0.078 0.000 0.969 145 Q CA 1.752 57.540 55.803 -0.025 0.000 0.838 145 Q CB -0.108 28.609 28.738 -0.035 0.000 0.900 145 Q HN 0.539 nan 8.270 nan 0.000 0.436 146 I N -0.126 120.376 120.570 -0.113 0.000 2.226 146 I HA -0.288 3.908 4.170 0.043 0.000 0.245 146 I C 2.028 177.964 176.117 -0.302 0.000 1.100 146 I CA 0.955 62.142 61.300 -0.189 0.000 1.374 146 I CB -0.303 37.599 38.000 -0.163 0.000 1.057 146 I HN 0.218 nan 8.210 nan 0.000 0.413 147 L N -0.347 120.668 121.223 -0.347 0.000 2.046 147 L HA -0.245 4.121 4.340 0.043 0.000 0.208 147 L C 2.591 179.230 176.870 -0.384 0.000 1.077 147 L CA 1.512 56.044 54.840 -0.513 0.000 0.747 147 L CB -0.766 40.766 42.059 -0.878 0.000 0.896 147 L HN 0.269 nan 8.230 nan 0.000 0.432 148 H N -1.053 117.845 119.070 -0.287 0.000 2.321 148 H HA -0.159 4.423 4.556 0.044 0.000 0.300 148 H C 2.353 177.563 175.328 -0.196 0.000 1.087 148 H CA 2.178 58.114 56.048 -0.187 0.000 1.319 148 H CB 0.025 29.704 29.762 -0.138 0.000 1.379 148 H HN 0.148 nan 8.280 nan 0.000 0.501 149 T N 0.370 114.872 114.554 -0.085 0.000 2.777 149 T HA -0.073 4.302 4.350 0.043 0.000 0.266 149 T C 1.904 176.456 174.700 -0.247 0.000 1.040 149 T CA 0.827 62.844 62.100 -0.137 0.000 1.141 149 T CB 0.090 68.875 68.868 -0.138 0.000 0.868 149 T HN 0.199 nan 8.240 nan 0.000 0.444 150 R N 0.839 121.071 120.500 -0.447 0.000 2.236 150 R HA 0.327 4.692 4.340 0.043 0.000 0.208 150 R C 1.561 177.491 176.300 -0.617 0.000 1.036 150 R CA 0.618 56.284 56.100 -0.724 0.000 1.001 150 R CB -0.906 28.513 30.300 -1.468 0.000 0.896 150 R HN 0.403 nan 8.270 nan 0.000 0.464 151 A N 0.943 123.520 122.820 -0.404 0.000 2.832 151 A HA -0.210 4.136 4.320 0.043 0.000 0.280 151 A C -0.326 177.256 177.584 -0.005 0.000 1.464 151 A CA 0.390 52.332 52.037 -0.158 0.000 0.804 151 A CB -2.517 16.432 19.000 -0.085 0.000 1.020 151 A HN 0.173 nan 8.150 nan 0.000 0.563 152 F N 1.582 121.568 119.950 0.059 0.000 2.578 152 F HA 0.233 4.783 4.527 0.038 0.000 0.381 152 F C 0.993 176.991 175.800 0.329 0.000 1.069 152 F CA -0.343 57.757 58.000 0.166 0.000 1.231 152 F CB 0.079 39.156 39.000 0.129 0.000 1.086 152 F HN 0.300 nan 8.300 nan 0.000 0.564 153 D N 3.639 124.261 120.400 0.371 0.000 2.525 153 D HA -0.040 4.625 4.640 0.043 0.000 0.235 153 D C 0.418 176.731 176.300 0.022 0.000 1.137 153 D CA 0.254 54.357 54.000 0.171 0.000 0.868 153 D CB 0.505 41.357 40.800 0.086 0.000 1.180 153 D HN 0.402 nan 8.370 nan 0.000 0.465 154 K N 1.373 121.571 120.400 -0.337 0.000 2.469 154 K HA 0.096 4.442 4.320 0.043 0.000 0.274 154 K C 0.205 176.522 176.600 -0.471 0.000 0.983 154 K CA -0.152 55.564 56.287 -0.951 0.000 0.974 154 K CB 0.472 32.516 32.500 -0.760 0.000 0.913 154 K HN 0.278 nan 8.250 nan 0.000 0.493 155 L N 2.383 123.322 121.223 -0.473 0.000 2.439 155 L HA 0.165 4.531 4.340 0.043 0.000 0.261 155 L C 0.649 177.570 176.870 0.086 0.000 1.153 155 L CA -0.670 54.123 54.840 -0.078 0.000 0.808 155 L CB 0.387 42.446 42.059 -0.000 0.000 1.126 155 L HN 0.578 nan 8.230 nan 0.000 0.460 156 N N 0.970 119.752 118.700 0.138 0.000 2.498 156 N HA 0.226 4.992 4.740 0.043 0.000 0.287 156 N C -0.642 174.985 175.510 0.195 0.000 1.097 156 N CA -0.557 52.564 53.050 0.119 0.000 0.973 156 N CB 1.559 40.071 38.487 0.042 0.000 1.153 156 N HN 0.428 nan 8.380 nan 0.000 0.472 157 K N 0.839 121.286 120.400 0.077 0.000 2.270 157 K HA 0.066 4.412 4.320 0.043 0.000 0.276 157 K C 0.533 177.188 176.600 0.092 0.000 1.023 157 K CA -0.442 55.839 56.287 -0.010 0.000 0.955 157 K CB 1.169 33.606 32.500 -0.105 0.000 0.975 157 K HN 0.423 nan 8.250 nan 0.000 0.471 158 W N 0.000 121.297 121.300 -0.004 0.000 2.388 158 W HA 0.000 4.683 4.660 0.038 0.000 0.303 158 W CA 0.000 57.374 57.345 0.049 0.000 1.226 158 W CB 0.000 29.533 29.460 0.122 0.000 1.126 158 W HN 0.000 nan 8.180 nan 0.000 0.535