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 2i1b_1_A DATA FIRST_RESID 1 DATA SEQUENCE APVRSLNCTL RDSQQKSLVM SGPYELKALH LQGQDMEQQV VFSMSFVQGE DATA SEQUENCE ESNDKIPVAL GLKEKNLYLS CVLKDDKPTL QLESVDPKNY PKKKMEKRFV DATA SEQUENCE FNKIEINNKL EFESAQFPNW YISTSQAENM PVFLGGTKGG QDITDFTMQF DATA SEQUENCE VSS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.604 177.584 0.034 0.000 1.274 1 A CA 0.000 52.055 52.037 0.030 0.000 0.836 1 A CB 0.000 19.025 19.000 0.041 0.000 0.831 2 P HA -0.181 nan 4.420 nan 0.000 0.223 2 P C 0.714 178.037 177.300 0.038 0.000 0.816 2 P CA 1.474 64.587 63.100 0.022 0.000 1.074 2 P CB 0.154 31.861 31.700 0.012 0.000 0.700 3 V N 0.412 120.352 119.914 0.043 0.000 2.465 3 V HA 0.207 4.319 4.120 -0.014 0.000 0.279 3 V C 0.267 176.424 176.094 0.104 0.000 1.045 3 V CA -0.498 61.846 62.300 0.074 0.000 0.938 3 V CB 0.485 32.344 31.823 0.060 0.000 0.986 3 V HN 0.059 nan 8.190 nan 0.000 0.467 4 R N 4.433 125.024 120.500 0.151 0.000 2.349 4 R HA 0.652 4.983 4.340 -0.014 0.000 0.299 4 R C -0.554 175.923 176.300 0.294 0.000 1.027 4 R CA -0.315 55.893 56.100 0.180 0.000 0.958 4 R CB 1.683 32.066 30.300 0.138 0.000 1.047 4 R HN 0.792 nan 8.270 nan 0.000 0.468 5 S N 2.003 117.853 115.700 0.249 0.000 2.627 5 S HA 0.663 5.125 4.470 -0.014 0.000 0.283 5 S C -1.463 173.293 174.600 0.259 0.000 1.127 5 S CA -0.898 57.458 58.200 0.260 0.000 0.863 5 S CB 1.786 65.081 63.200 0.160 0.000 1.121 5 S HN 0.449 nan 8.310 nan 0.000 0.479 6 L N -0.281 121.097 121.223 0.258 0.000 2.472 6 L HA 0.741 5.073 4.340 -0.014 0.000 0.260 6 L C -1.343 175.621 176.870 0.156 0.000 0.963 6 L CA -0.825 54.160 54.840 0.242 0.000 0.829 6 L CB 1.014 43.289 42.059 0.359 0.000 1.348 6 L HN 0.366 nan 8.230 nan 0.000 0.408 7 N N 1.782 120.561 118.700 0.132 0.000 2.518 7 N HA 0.790 5.522 4.740 -0.014 0.000 0.283 7 N C -0.424 175.124 175.510 0.065 0.000 1.119 7 N CA -0.068 53.031 53.050 0.082 0.000 0.983 7 N CB 1.582 40.107 38.487 0.064 0.000 1.139 7 N HN 1.107 nan 8.380 nan 0.000 0.465 8 C N -1.453 117.868 119.300 0.035 0.000 3.275 8 C HA 0.791 5.242 4.460 -0.014 0.000 0.340 8 C C -0.254 174.769 174.990 0.056 0.000 1.366 8 C CA -1.018 57.990 59.018 -0.016 0.000 1.227 8 C CB 1.157 28.798 27.740 -0.166 0.000 1.512 8 C HN 0.769 nan 8.230 nan 0.000 0.461 9 T N -0.337 114.240 114.554 0.038 0.000 2.924 9 T HA 0.793 5.134 4.350 -0.014 0.000 0.291 9 T C -0.934 173.809 174.700 0.071 0.000 1.045 9 T CA -0.682 61.478 62.100 0.099 0.000 1.015 9 T CB 1.394 70.298 68.868 0.060 0.000 1.103 9 T HN 0.889 nan 8.240 nan 0.000 0.496 10 L N 1.152 122.443 121.223 0.113 0.000 2.362 10 L HA 0.699 5.031 4.340 -0.014 0.000 0.271 10 L C 0.185 177.168 176.870 0.189 0.000 1.002 10 L CA -1.028 53.868 54.840 0.093 0.000 0.818 10 L CB 2.197 44.182 42.059 -0.123 0.000 1.298 10 L HN 0.581 nan 8.230 nan 0.000 0.420 11 R N 1.085 121.732 120.500 0.246 0.000 2.628 11 R HA 0.279 4.610 4.340 -0.014 0.000 0.288 11 R C -1.304 175.077 176.300 0.135 0.000 0.980 11 R CA -0.848 55.355 56.100 0.170 0.000 0.891 11 R CB 2.437 32.789 30.300 0.087 0.000 1.188 11 R HN 0.730 nan 8.270 nan 0.000 0.450 12 D N 0.719 121.077 120.400 -0.071 0.000 2.384 12 D HA -0.057 4.575 4.640 -0.014 0.000 0.244 12 D C 0.796 176.933 176.300 -0.272 0.000 1.251 12 D CA -0.292 53.406 54.000 -0.504 0.000 0.961 12 D CB 0.728 41.149 40.800 -0.631 0.000 1.116 12 D HN 0.419 nan 8.370 nan 0.000 0.484 13 S N -1.131 114.386 115.700 -0.305 0.000 2.603 13 S HA -0.123 4.338 4.470 -0.014 0.000 0.229 13 S C 1.050 175.597 174.600 -0.087 0.000 0.972 13 S CA 0.286 58.394 58.200 -0.153 0.000 0.935 13 S CB -0.269 62.842 63.200 -0.149 0.000 0.769 13 S HN 0.446 nan 8.310 nan 0.000 0.536 14 Q N 0.428 120.175 119.800 -0.088 0.000 2.219 14 Q HA 0.231 4.563 4.340 -0.014 0.000 0.209 14 Q C -0.005 176.036 176.000 0.068 0.000 0.854 14 Q CA 0.081 55.889 55.803 0.007 0.000 0.960 14 Q CB 0.110 28.863 28.738 0.025 0.000 1.116 14 Q HN 0.592 nan 8.270 nan 0.000 0.500 15 Q N -0.594 119.207 119.800 0.002 0.000 2.503 15 Q HA -0.177 4.155 4.340 -0.014 0.000 0.267 15 Q C -0.594 175.385 176.000 -0.033 0.000 1.030 15 Q CA 0.840 56.661 55.803 0.030 0.000 1.041 15 Q CB -1.832 26.969 28.738 0.105 0.000 1.406 15 Q HN 0.356 nan 8.270 nan 0.000 0.524 16 K N 0.816 121.110 120.400 -0.178 0.000 2.249 16 K HA 0.468 4.780 4.320 -0.014 0.000 0.280 16 K C 0.317 176.868 176.600 -0.081 0.000 1.033 16 K CA -0.153 55.964 56.287 -0.282 0.000 0.946 16 K CB 1.056 33.330 32.500 -0.377 0.000 1.005 16 K HN -0.024 nan 8.250 nan 0.000 0.469 17 S N 2.032 117.705 115.700 -0.046 0.000 2.672 17 S HA 0.432 4.894 4.470 -0.014 0.000 0.276 17 S C -0.025 174.594 174.600 0.032 0.000 1.207 17 S CA -0.787 57.424 58.200 0.018 0.000 1.002 17 S CB 0.607 63.819 63.200 0.018 0.000 0.998 17 S HN 0.330 nan 8.310 nan 0.000 0.542 18 L N 2.308 123.567 121.223 0.060 0.000 2.329 18 L HA 0.762 5.093 4.340 -0.014 0.000 0.279 18 L C -0.414 176.460 176.870 0.006 0.000 1.014 18 L CA -0.863 54.015 54.840 0.063 0.000 0.814 18 L CB 1.314 43.457 42.059 0.139 0.000 1.257 18 L HN 0.452 nan 8.230 nan 0.000 0.424 19 V N -0.060 119.850 119.914 -0.006 0.000 3.078 19 V HA 0.538 4.650 4.120 -0.014 0.000 0.311 19 V C -0.208 175.860 176.094 -0.043 0.000 1.138 19 V CA -1.003 61.274 62.300 -0.039 0.000 1.007 19 V CB 2.368 34.176 31.823 -0.026 0.000 1.045 19 V HN 0.665 nan 8.190 nan 0.000 0.432 20 M N 2.480 122.037 119.600 -0.070 0.000 2.188 20 M HA 0.276 4.748 4.480 -0.014 0.000 0.354 20 M C 1.159 177.433 176.300 -0.044 0.000 1.342 20 M CA 0.404 55.660 55.300 -0.072 0.000 1.117 20 M CB 1.191 33.726 32.600 -0.109 0.000 1.670 20 M HN 1.138 nan 8.290 nan 0.000 0.466 21 S N 3.153 118.839 115.700 -0.024 0.000 2.288 21 S HA 0.244 4.706 4.470 -0.014 0.000 0.198 21 S C 0.847 175.434 174.600 -0.022 0.000 1.021 21 S CA 0.790 58.986 58.200 -0.007 0.000 0.973 21 S CB 0.025 63.237 63.200 0.020 0.000 0.946 21 S HN 0.853 nan 8.310 nan 0.000 0.470 22 G N 0.247 109.037 108.800 -0.017 0.000 2.702 22 G HA2 0.459 4.411 3.960 -0.014 0.000 0.254 22 G HA3 0.459 4.411 3.960 -0.014 0.000 0.254 22 G C -2.073 172.754 174.900 -0.121 0.000 1.380 22 G CA -0.382 44.696 45.100 -0.037 0.000 1.042 22 G HN 0.416 nan 8.290 nan 0.000 0.557 23 P HA 0.040 nan 4.420 nan 0.000 0.229 23 P C -0.339 176.472 177.300 -0.814 0.000 1.160 23 P CA 0.998 63.782 63.100 -0.528 0.000 0.777 23 P CB 0.154 31.474 31.700 -0.632 0.000 0.814 24 Y N -0.827 119.476 120.300 0.005 0.000 2.719 24 Y HA 0.467 5.015 4.550 -0.004 0.000 0.251 24 Y C 0.562 176.479 175.900 0.029 0.000 1.159 24 Y CA -0.621 57.489 58.100 0.018 0.000 1.166 24 Y CB 0.645 39.120 38.460 0.025 0.000 1.219 24 Y HN -0.063 nan 8.280 nan 0.000 0.551 25 E N 0.528 120.784 120.200 0.093 0.000 2.390 25 E HA 0.641 4.982 4.350 -0.014 0.000 0.277 25 E C -1.627 175.001 176.600 0.047 0.000 0.939 25 E CA -0.678 55.775 56.400 0.089 0.000 0.769 25 E CB 1.990 31.743 29.700 0.089 0.000 1.251 25 E HN 0.058 nan 8.360 nan 0.000 0.450 26 L N 2.231 123.495 121.223 0.068 0.000 2.334 26 L HA 0.626 4.958 4.340 -0.014 0.000 0.273 26 L C -0.362 176.553 176.870 0.075 0.000 1.013 26 L CA -0.831 54.042 54.840 0.055 0.000 0.816 26 L CB 1.730 43.834 42.059 0.075 0.000 1.278 26 L HN 0.352 nan 8.230 nan 0.000 0.431 27 K N 1.108 121.543 120.400 0.058 0.000 2.435 27 K HA 0.820 5.132 4.320 -0.014 0.000 0.251 27 K C -1.184 175.451 176.600 0.059 0.000 0.954 27 K CA -0.767 55.559 56.287 0.065 0.000 0.820 27 K CB 2.592 35.118 32.500 0.043 0.000 1.292 27 K HN 0.646 nan 8.250 nan 0.000 0.436 28 A N 2.302 125.157 122.820 0.059 0.000 2.318 28 A HA 0.724 5.035 4.320 -0.014 0.000 0.317 28 A C -1.144 176.429 177.584 -0.018 0.000 1.159 28 A CA -0.659 51.394 52.037 0.027 0.000 0.799 28 A CB 0.073 19.094 19.000 0.036 0.000 1.194 28 A HN 0.554 nan 8.150 nan 0.000 0.479 29 L N -0.712 120.482 121.223 -0.049 0.000 2.469 29 L HA 0.613 4.944 4.340 -0.014 0.000 0.256 29 L C -0.623 176.181 176.870 -0.110 0.000 1.006 29 L CA -0.878 53.926 54.840 -0.060 0.000 0.832 29 L CB 0.949 43.013 42.059 0.007 0.000 1.421 29 L HN 0.570 nan 8.230 nan 0.000 0.410 30 H N 1.294 120.376 119.070 0.020 0.000 2.944 30 H HA 0.604 5.151 4.556 -0.015 0.000 0.278 30 H C -0.788 174.548 175.328 0.014 0.000 1.083 30 H CA 0.336 56.393 56.048 0.015 0.000 1.479 30 H CB 0.856 30.624 29.762 0.010 0.000 1.486 30 H HN 0.452 nan 8.280 nan 0.000 0.493 31 L N 2.920 124.206 121.223 0.104 0.000 2.323 31 L HA 0.496 4.828 4.340 -0.014 0.000 0.265 31 L C -0.879 176.029 176.870 0.064 0.000 1.012 31 L CA -0.545 54.334 54.840 0.066 0.000 0.820 31 L CB 1.963 44.044 42.059 0.036 0.000 1.334 31 L HN 0.744 nan 8.230 nan 0.000 0.427 32 Q N 1.071 120.899 119.800 0.045 0.000 2.647 32 Q HA 0.514 4.845 4.340 -0.014 0.000 0.283 32 Q C -0.165 175.851 176.000 0.025 0.000 0.943 32 Q CA 0.016 55.841 55.803 0.037 0.000 0.813 32 Q CB 1.645 30.405 28.738 0.037 0.000 1.477 32 Q HN 1.058 nan 8.270 nan 0.000 0.393 33 G N 1.720 110.533 108.800 0.022 0.000 2.531 33 G HA2 -0.418 3.534 3.960 -0.014 0.000 0.274 33 G HA3 -0.418 3.534 3.960 -0.014 0.000 0.274 33 G C 0.373 175.281 174.900 0.013 0.000 1.159 33 G CA 0.818 45.927 45.100 0.016 0.000 0.969 33 G HN 0.646 nan 8.290 nan 0.000 0.554 34 Q N -0.223 119.583 119.800 0.010 0.000 2.172 34 Q HA 0.056 4.388 4.340 -0.014 0.000 0.200 34 Q C 1.953 177.956 176.000 0.005 0.000 0.964 34 Q CA 2.283 58.090 55.803 0.006 0.000 0.855 34 Q CB -0.485 28.256 28.738 0.004 0.000 0.918 34 Q HN 0.570 nan 8.270 nan 0.000 0.444 35 D N -0.825 119.580 120.400 0.007 0.000 2.392 35 D HA -0.076 4.556 4.640 -0.014 0.000 0.228 35 D C 1.130 177.433 176.300 0.006 0.000 1.003 35 D CA 0.295 54.299 54.000 0.006 0.000 0.917 35 D CB 0.028 40.835 40.800 0.011 0.000 0.890 35 D HN 0.312 nan 8.370 nan 0.000 0.532 36 M N -0.024 119.581 119.600 0.008 0.000 2.447 36 M HA -0.006 4.466 4.480 -0.014 0.000 0.264 36 M C 1.171 177.470 176.300 -0.001 0.000 1.095 36 M CA 1.022 56.327 55.300 0.008 0.000 1.125 36 M CB 0.383 32.992 32.600 0.015 0.000 1.389 36 M HN -0.207 nan 8.290 nan 0.000 0.459 37 E N 0.074 120.271 120.200 -0.006 0.000 2.511 37 E HA -0.107 4.235 4.350 -0.014 0.000 0.196 37 E C 1.475 178.059 176.600 -0.027 0.000 1.066 37 E CA 0.520 56.911 56.400 -0.015 0.000 0.871 37 E CB -0.236 29.457 29.700 -0.012 0.000 0.863 37 E HN 0.707 nan 8.360 nan 0.000 0.520 38 Q N 0.726 120.512 119.800 -0.023 0.000 2.311 38 Q HA -0.055 4.277 4.340 -0.014 0.000 0.203 38 Q C 0.907 176.879 176.000 -0.047 0.000 0.954 38 Q CA 0.210 55.994 55.803 -0.032 0.000 0.885 38 Q CB -0.008 28.717 28.738 -0.022 0.000 0.963 38 Q HN 0.409 nan 8.270 nan 0.000 0.471 39 Q N 0.583 120.359 119.800 -0.040 0.000 2.395 39 Q HA 0.171 4.503 4.340 -0.014 0.000 0.271 39 Q C -0.420 175.518 176.000 -0.103 0.000 1.026 39 Q CA -0.217 55.556 55.803 -0.051 0.000 0.900 39 Q CB 0.732 29.458 28.738 -0.020 0.000 1.266 39 Q HN -0.144 nan 8.270 nan 0.000 0.430 40 V N 3.127 122.948 119.914 -0.155 0.000 2.614 40 V HA 0.111 4.223 4.120 -0.014 0.000 0.291 40 V C 0.060 175.942 176.094 -0.353 0.000 1.049 40 V CA -0.514 61.595 62.300 -0.318 0.000 1.038 40 V CB 1.243 32.779 31.823 -0.477 0.000 0.980 40 V HN 0.637 nan 8.190 nan 0.000 0.481 41 V N 5.910 125.609 119.914 -0.359 0.000 2.370 41 V HA 0.441 4.552 4.120 -0.014 0.000 0.279 41 V C -0.281 175.571 176.094 -0.404 0.000 1.029 41 V CA -0.404 61.743 62.300 -0.254 0.000 0.870 41 V CB 1.014 32.759 31.823 -0.130 0.000 0.984 41 V HN 0.603 nan 8.190 nan 0.000 0.451 42 F N 2.122 121.992 119.950 -0.133 0.000 2.399 42 F HA 0.491 5.013 4.527 -0.008 0.000 0.328 42 F C 0.867 176.591 175.800 -0.127 0.000 1.084 42 F CA -0.217 57.683 58.000 -0.166 0.000 1.053 42 F CB 1.769 40.636 39.000 -0.221 0.000 1.209 42 F HN 0.395 nan 8.300 nan 0.000 0.502 43 S N 4.232 119.977 115.700 0.076 0.000 2.528 43 S HA 0.378 4.840 4.470 -0.014 0.000 0.303 43 S C -0.528 174.099 174.600 0.045 0.000 1.123 43 S CA -0.731 57.493 58.200 0.041 0.000 1.138 43 S CB -0.051 63.149 63.200 0.001 0.000 0.984 43 S HN 0.651 nan 8.310 nan 0.000 0.474 44 M N 4.735 124.343 119.600 0.015 0.000 2.120 44 M HA 0.386 4.858 4.480 -0.014 0.000 0.354 44 M C -0.794 175.421 176.300 -0.141 0.000 1.287 44 M CA 0.101 55.336 55.300 -0.109 0.000 1.103 44 M CB 0.478 32.966 32.600 -0.187 0.000 1.623 44 M HN 0.452 nan 8.290 nan 0.000 0.471 45 S N 4.796 120.406 115.700 -0.149 0.000 2.475 45 S HA 0.531 4.993 4.470 -0.014 0.000 0.298 45 S C -0.953 173.498 174.600 -0.249 0.000 1.119 45 S CA -0.513 57.647 58.200 -0.067 0.000 1.085 45 S CB 0.742 63.987 63.200 0.075 0.000 1.028 45 S HN 0.597 nan 8.310 nan 0.000 0.489 46 F N 3.226 123.230 119.950 0.089 0.000 2.406 46 F HA 0.277 4.797 4.527 -0.013 0.000 0.358 46 F C 0.821 176.658 175.800 0.062 0.000 1.161 46 F CA -0.677 57.371 58.000 0.079 0.000 1.185 46 F CB -0.028 39.015 39.000 0.072 0.000 1.421 46 F HN 0.334 nan 8.300 nan 0.000 0.576 47 V N 0.095 120.089 119.914 0.132 0.000 3.403 47 V HA 0.484 4.596 4.120 -0.014 0.000 0.305 47 V C 0.024 176.172 176.094 0.089 0.000 1.060 47 V CA -0.944 61.410 62.300 0.090 0.000 1.053 47 V CB 1.145 33.001 31.823 0.056 0.000 1.198 47 V HN 0.492 nan 8.190 nan 0.000 0.447 48 Q N 0.473 120.306 119.800 0.055 0.000 2.299 48 Q HA 0.688 5.020 4.340 -0.014 0.000 0.246 48 Q C -0.094 175.926 176.000 0.033 0.000 0.935 48 Q CA 0.895 56.724 55.803 0.043 0.000 0.887 48 Q CB 0.828 29.580 28.738 0.025 0.000 1.223 48 Q HN 1.628 nan 8.270 nan 0.000 0.439 49 G N 1.979 110.798 108.800 0.031 0.000 2.337 49 G HA2 0.129 4.080 3.960 -0.014 0.000 0.298 49 G HA3 0.129 4.080 3.960 -0.014 0.000 0.298 49 G C -1.680 173.234 174.900 0.023 0.000 1.335 49 G CA -0.719 44.392 45.100 0.018 0.000 0.875 49 G HN 0.689 nan 8.290 nan 0.000 0.579 50 E N 0.015 120.223 120.200 0.014 0.000 2.299 50 E HA 0.430 4.772 4.350 -0.014 0.000 0.272 50 E C 0.127 176.745 176.600 0.030 0.000 1.043 50 E CA 0.014 56.424 56.400 0.017 0.000 0.895 50 E CB 0.642 30.347 29.700 0.009 0.000 1.011 50 E HN 0.506 nan 8.360 nan 0.000 0.432 51 E N 3.130 123.352 120.200 0.036 0.000 2.263 51 E HA 0.489 4.831 4.350 -0.014 0.000 0.264 51 E C -1.190 175.432 176.600 0.037 0.000 0.923 51 E CA -0.732 55.696 56.400 0.046 0.000 0.802 51 E CB 1.442 31.176 29.700 0.057 0.000 1.228 51 E HN 0.541 nan 8.360 nan 0.000 0.417 52 S N 1.409 117.132 115.700 0.040 0.000 2.776 52 S HA 0.268 4.730 4.470 -0.014 0.000 0.292 52 S C 0.065 174.686 174.600 0.035 0.000 1.187 52 S CA -0.551 57.668 58.200 0.032 0.000 0.834 52 S CB 0.941 64.158 63.200 0.028 0.000 1.199 52 S HN 0.695 nan 8.310 nan 0.000 0.514 53 N N 0.347 119.064 118.700 0.028 0.000 2.396 53 N HA -0.014 4.717 4.740 -0.014 0.000 0.180 53 N C -0.062 175.466 175.510 0.031 0.000 1.028 53 N CA 1.323 54.390 53.050 0.027 0.000 0.893 53 N CB -0.040 38.459 38.487 0.020 0.000 0.967 53 N HN 0.717 nan 8.380 nan 0.000 0.440 54 D N -0.718 119.700 120.400 0.030 0.000 2.503 54 D HA 0.086 4.718 4.640 -0.014 0.000 0.218 54 D C -0.056 176.260 176.300 0.027 0.000 1.183 54 D CA 0.022 54.037 54.000 0.026 0.000 0.827 54 D CB 0.059 40.870 40.800 0.019 0.000 1.034 54 D HN -0.062 nan 8.370 nan 0.000 0.510 55 K N 1.330 121.752 120.400 0.037 0.000 2.604 55 K HA 0.370 4.682 4.320 -0.014 0.000 0.247 55 K C -1.409 175.228 176.600 0.062 0.000 0.956 55 K CA -0.547 55.765 56.287 0.042 0.000 0.896 55 K CB 0.943 33.467 32.500 0.039 0.000 1.131 55 K HN -0.098 nan 8.250 nan 0.000 0.440 56 I N 5.888 126.507 120.570 0.081 0.000 2.389 56 I HA 0.336 4.498 4.170 -0.014 0.000 0.288 56 I C -2.363 173.829 176.117 0.125 0.000 0.999 56 I CA -2.696 58.683 61.300 0.132 0.000 1.129 56 I CB 1.468 39.596 38.000 0.214 0.000 1.288 56 I HN 0.444 nan 8.210 nan 0.000 0.444 57 P HA 0.197 nan 4.420 nan 0.000 0.276 57 P C -0.473 176.872 177.300 0.075 0.000 1.243 57 P CA 0.040 63.197 63.100 0.095 0.000 0.768 57 P CB 1.165 32.907 31.700 0.071 0.000 0.856 58 V N 0.218 120.172 119.914 0.067 0.000 3.102 58 V HA 0.974 5.086 4.120 -0.014 0.000 0.312 58 V C -0.921 175.233 176.094 0.100 0.000 1.135 58 V CA -1.558 60.720 62.300 -0.037 0.000 1.022 58 V CB 1.827 33.549 31.823 -0.169 0.000 1.056 58 V HN 0.597 nan 8.190 nan 0.000 0.436 59 A N 2.462 125.317 122.820 0.058 0.000 2.350 59 A HA 0.907 5.219 4.320 -0.014 0.000 0.324 59 A C -0.917 176.755 177.584 0.147 0.000 1.118 59 A CA -0.776 51.378 52.037 0.195 0.000 0.783 59 A CB 1.467 20.569 19.000 0.170 0.000 1.236 59 A HN 1.027 nan 8.150 nan 0.000 0.457 60 L N 2.706 124.053 121.223 0.206 0.000 2.318 60 L HA 0.587 4.919 4.340 -0.014 0.000 0.277 60 L C 0.548 177.494 176.870 0.126 0.000 1.008 60 L CA -0.387 54.465 54.840 0.019 0.000 0.846 60 L CB 1.597 43.442 42.059 -0.357 0.000 1.220 60 L HN 0.879 nan 8.230 nan 0.000 0.423 61 G N 2.743 111.528 108.800 -0.026 0.000 2.511 61 G HA2 0.662 4.614 3.960 -0.014 0.000 0.318 61 G HA3 0.662 4.614 3.960 -0.014 0.000 0.318 61 G C -1.127 173.610 174.900 -0.272 0.000 1.210 61 G CA -0.677 44.079 45.100 -0.574 0.000 0.969 61 G HN 0.199 nan 8.290 nan 0.000 0.484 62 L N 0.979 121.959 121.223 -0.404 0.000 2.305 62 L HA 0.320 4.652 4.340 -0.014 0.000 0.281 62 L C 0.997 177.696 176.870 -0.285 0.000 1.085 62 L CA -0.356 54.259 54.840 -0.375 0.000 0.813 62 L CB 1.332 43.178 42.059 -0.355 0.000 1.157 62 L HN 0.460 nan 8.230 nan 0.000 0.436 63 K N 4.113 124.372 120.400 -0.236 0.000 2.472 63 K HA -0.023 4.289 4.320 -0.014 0.000 0.280 63 K C 0.463 176.987 176.600 -0.127 0.000 1.028 63 K CA 0.522 56.723 56.287 -0.143 0.000 1.045 63 K CB 0.142 32.577 32.500 -0.109 0.000 0.902 63 K HN 0.787 nan 8.250 nan 0.000 0.478 64 E N 1.277 121.423 120.200 -0.089 0.000 2.722 64 E HA -0.274 4.068 4.350 -0.014 0.000 0.265 64 E C -1.212 175.341 176.600 -0.077 0.000 1.081 64 E CA 1.110 57.471 56.400 -0.064 0.000 0.781 64 E CB -1.358 28.313 29.700 -0.047 0.000 1.372 64 E HN 0.516 nan 8.360 nan 0.000 0.423 65 K N 0.699 121.030 120.400 -0.116 0.000 2.378 65 K HA 0.288 4.600 4.320 -0.014 0.000 0.252 65 K C -0.209 176.314 176.600 -0.128 0.000 0.931 65 K CA -0.327 55.889 56.287 -0.118 0.000 0.794 65 K CB 1.057 33.467 32.500 -0.150 0.000 1.181 65 K HN 0.320 nan 8.250 nan 0.000 0.425 66 N N 3.350 122.018 118.700 -0.053 0.000 3.243 66 N HA 0.137 4.868 4.740 -0.014 0.000 0.310 66 N C -0.961 174.553 175.510 0.006 0.000 1.313 66 N CA -0.208 52.850 53.050 0.013 0.000 1.204 66 N CB -0.044 38.475 38.487 0.054 0.000 1.483 66 N HN 0.191 nan 8.380 nan 0.000 0.553 67 L N 1.367 122.509 121.223 -0.135 0.000 2.409 67 L HA 0.489 4.821 4.340 -0.014 0.000 0.272 67 L C -1.276 175.397 176.870 -0.328 0.000 0.980 67 L CA -1.015 53.780 54.840 -0.076 0.000 0.826 67 L CB 1.238 43.258 42.059 -0.064 0.000 1.268 67 L HN 0.214 nan 8.230 nan 0.000 0.407 68 Y N 2.311 122.631 120.300 0.033 0.000 2.499 68 Y HA 0.477 5.021 4.550 -0.010 0.000 0.347 68 Y C -0.089 175.960 175.900 0.249 0.000 0.987 68 Y CA -0.746 57.409 58.100 0.091 0.000 1.044 68 Y CB 2.136 40.544 38.460 -0.087 0.000 1.245 68 Y HN 0.319 nan 8.280 nan 0.000 0.461 69 L N 2.391 123.859 121.223 0.409 0.000 2.416 69 L HA 0.325 4.656 4.340 -0.014 0.000 0.272 69 L C 0.225 177.442 176.870 0.579 0.000 1.161 69 L CA 0.282 55.358 54.840 0.394 0.000 0.845 69 L CB 0.849 43.023 42.059 0.192 0.000 1.119 69 L HN 0.599 nan 8.230 nan 0.000 0.464 70 S N 2.138 118.077 115.700 0.399 0.000 2.549 70 S HA 0.532 4.993 4.470 -0.014 0.000 0.280 70 S C -1.066 173.606 174.600 0.120 0.000 1.109 70 S CA -0.613 57.680 58.200 0.156 0.000 0.905 70 S CB 1.411 64.625 63.200 0.023 0.000 1.081 70 S HN 0.627 nan 8.310 nan 0.000 0.477 71 C N 4.107 123.405 119.300 -0.004 0.000 2.281 71 C HA 0.827 5.279 4.460 -0.014 0.000 0.323 71 C C 0.004 175.087 174.990 0.155 0.000 1.270 71 C CA -0.687 58.406 59.018 0.125 0.000 1.559 71 C CB -0.466 27.370 27.740 0.159 0.000 2.239 71 C HN 0.709 nan 8.230 nan 0.000 0.488 72 V N 2.109 122.098 119.914 0.126 0.000 3.007 72 V HA 0.683 4.795 4.120 -0.014 0.000 0.311 72 V C -0.779 175.287 176.094 -0.046 0.000 1.120 72 V CA -0.922 61.421 62.300 0.072 0.000 0.980 72 V CB 1.576 33.387 31.823 -0.019 0.000 1.033 72 V HN 0.673 nan 8.190 nan 0.000 0.429 73 L N 2.895 124.090 121.223 -0.047 0.000 2.319 73 L HA 0.552 4.884 4.340 -0.014 0.000 0.280 73 L C 0.271 177.067 176.870 -0.124 0.000 1.099 73 L CA 0.036 54.766 54.840 -0.183 0.000 0.828 73 L CB 0.847 42.829 42.059 -0.127 0.000 1.150 73 L HN 0.684 nan 8.230 nan 0.000 0.442 74 K N 2.804 123.118 120.400 -0.142 0.000 2.578 74 K HA 0.176 4.487 4.320 -0.014 0.000 0.250 74 K C -0.980 175.569 176.600 -0.085 0.000 0.955 74 K CA -0.778 55.456 56.287 -0.089 0.000 0.825 74 K CB 1.566 34.028 32.500 -0.063 0.000 1.151 74 K HN 0.478 nan 8.250 nan 0.000 0.432 75 D N 2.963 123.324 120.400 -0.065 0.000 2.699 75 D HA -0.169 4.463 4.640 -0.014 0.000 0.239 75 D C -0.924 175.336 176.300 -0.067 0.000 1.136 75 D CA 1.267 55.235 54.000 -0.052 0.000 0.668 75 D CB -0.940 39.838 40.800 -0.038 0.000 1.060 75 D HN 0.799 nan 8.370 nan 0.000 0.429 76 D N -1.430 118.920 120.400 -0.084 0.000 2.697 76 D HA -0.238 4.394 4.640 -0.014 0.000 0.238 76 D C -0.041 176.170 176.300 -0.149 0.000 1.152 76 D CA 1.019 54.957 54.000 -0.102 0.000 0.666 76 D CB -0.438 40.325 40.800 -0.062 0.000 1.037 76 D HN 0.328 nan 8.370 nan 0.000 0.423 77 K N 0.069 120.332 120.400 -0.228 0.000 2.570 77 K HA 0.344 4.656 4.320 -0.014 0.000 0.256 77 K C -2.830 173.448 176.600 -0.536 0.000 0.939 77 K CA -1.636 54.449 56.287 -0.338 0.000 0.833 77 K CB 1.764 34.167 32.500 -0.160 0.000 1.318 77 K HN -0.285 nan 8.250 nan 0.000 0.433 78 P HA 0.161 nan 4.420 nan 0.000 0.267 78 P C -0.921 176.041 177.300 -0.564 0.000 1.209 78 P CA -0.084 62.251 63.100 -1.276 0.000 0.763 78 P CB 0.690 31.051 31.700 -2.232 0.000 0.816 79 T N 3.268 117.649 114.554 -0.288 0.000 2.909 79 T HA 0.450 4.791 4.350 -0.014 0.000 0.299 79 T C -0.747 173.992 174.700 0.065 0.000 1.073 79 T CA -0.486 61.593 62.100 -0.035 0.000 0.999 79 T CB 1.136 69.978 68.868 -0.044 0.000 1.098 79 T HN 0.129 nan 8.240 nan 0.000 0.477 80 L N 3.622 124.935 121.223 0.150 0.000 2.334 80 L HA 0.679 5.011 4.340 -0.014 0.000 0.277 80 L C -0.304 176.657 176.870 0.151 0.000 1.075 80 L CA 0.210 55.162 54.840 0.188 0.000 0.804 80 L CB 0.862 43.049 42.059 0.213 0.000 1.174 80 L HN 0.840 nan 8.230 nan 0.000 0.438 81 Q N 3.729 123.623 119.800 0.157 0.000 2.534 81 Q HA 0.527 4.859 4.340 -0.014 0.000 0.290 81 Q C -1.947 174.164 176.000 0.185 0.000 0.991 81 Q CA -1.068 54.820 55.803 0.140 0.000 0.783 81 Q CB 1.524 30.312 28.738 0.082 0.000 1.470 81 Q HN 0.416 nan 8.270 nan 0.000 0.406 82 L N 1.853 123.202 121.223 0.209 0.000 2.295 82 L HA 0.531 4.863 4.340 -0.014 0.000 0.285 82 L C -0.376 176.658 176.870 0.274 0.000 1.035 82 L CA 0.113 55.108 54.840 0.258 0.000 0.806 82 L CB 1.214 43.424 42.059 0.251 0.000 1.214 82 L HN 0.950 nan 8.230 nan 0.000 0.426 83 E N 1.939 122.307 120.200 0.281 0.000 2.266 83 E HA 0.415 4.757 4.350 -0.014 0.000 0.268 83 E C -1.194 175.552 176.600 0.243 0.000 0.879 83 E CA -0.535 55.998 56.400 0.222 0.000 0.762 83 E CB 1.924 31.762 29.700 0.229 0.000 1.199 83 E HN 0.510 nan 8.360 nan 0.000 0.422 84 S N 1.704 117.510 115.700 0.177 0.000 2.545 84 S HA 0.425 4.887 4.470 -0.014 0.000 0.275 84 S C -0.325 174.301 174.600 0.043 0.000 1.299 84 S CA -0.540 57.741 58.200 0.135 0.000 1.048 84 S CB 1.024 64.304 63.200 0.133 0.000 0.938 84 S HN 0.463 nan 8.310 nan 0.000 0.496 85 V N 0.168 120.063 119.914 -0.030 0.000 3.102 85 V HA 0.581 4.693 4.120 -0.014 0.000 0.312 85 V C -0.483 175.587 176.094 -0.039 0.000 1.135 85 V CA -1.285 60.897 62.300 -0.195 0.000 1.022 85 V CB 1.763 33.068 31.823 -0.863 0.000 1.056 85 V HN 0.661 nan 8.190 nan 0.000 0.436 86 D N 3.358 123.785 120.400 0.046 0.000 2.412 86 D HA 0.192 4.824 4.640 -0.014 0.000 0.257 86 D C -1.394 175.004 176.300 0.164 0.000 1.217 86 D CA -1.350 52.724 54.000 0.123 0.000 0.897 86 D CB 1.890 42.783 40.800 0.156 0.000 1.132 86 D HN 0.524 nan 8.370 nan 0.000 0.493 87 P HA -0.140 nan 4.420 nan 0.000 0.228 87 P C 0.902 178.270 177.300 0.113 0.000 1.151 87 P CA 0.987 64.155 63.100 0.112 0.000 0.770 87 P CB 0.091 31.833 31.700 0.070 0.000 0.786 88 K N -1.079 119.383 120.400 0.102 0.000 2.323 88 K HA 0.100 4.412 4.320 -0.014 0.000 0.197 88 K C 0.994 177.627 176.600 0.056 0.000 1.043 88 K CA 0.469 56.797 56.287 0.069 0.000 0.997 88 K CB -0.342 32.185 32.500 0.046 0.000 0.807 88 K HN -0.036 nan 8.250 nan 0.000 0.497 89 N N -0.075 118.678 118.700 0.089 0.000 2.353 89 N HA 0.072 4.803 4.740 -0.014 0.000 0.185 89 N C -0.704 174.646 175.510 -0.267 0.000 1.098 89 N CA 0.316 53.332 53.050 -0.057 0.000 0.872 89 N CB 0.149 38.603 38.487 -0.055 0.000 0.970 89 N HN 0.156 nan 8.380 nan 0.000 0.467 90 Y N 0.530 120.801 120.300 -0.048 0.000 2.536 90 Y HA 0.458 5.001 4.550 -0.012 0.000 0.347 90 Y C -1.893 174.017 175.900 0.017 0.000 1.000 90 Y CA -2.128 55.923 58.100 -0.082 0.000 1.051 90 Y CB 1.310 39.661 38.460 -0.183 0.000 1.259 90 Y HN -0.114 nan 8.280 nan 0.000 0.468 91 P HA 0.304 nan 4.420 nan 0.000 0.276 91 P C -1.579 175.666 177.300 -0.092 0.000 1.252 91 P CA -0.649 62.496 63.100 0.075 0.000 0.802 91 P CB 1.513 33.303 31.700 0.151 0.000 1.035 92 K N -0.302 119.991 120.400 -0.178 0.000 2.443 92 K HA 0.387 4.698 4.320 -0.014 0.000 0.251 92 K C 0.531 177.079 176.600 -0.087 0.000 0.972 92 K CA -1.053 55.124 56.287 -0.182 0.000 0.833 92 K CB 2.191 34.497 32.500 -0.323 0.000 1.317 92 K HN 0.129 nan 8.250 nan 0.000 0.441 93 K N 0.418 120.787 120.400 -0.053 0.000 2.155 93 K HA -0.065 4.247 4.320 -0.014 0.000 0.203 93 K C 0.211 176.804 176.600 -0.012 0.000 1.052 93 K CA 1.322 57.605 56.287 -0.007 0.000 0.948 93 K CB 0.179 32.683 32.500 0.007 0.000 0.728 93 K HN 0.348 nan 8.250 nan 0.000 0.448 94 K N 1.753 122.128 120.400 -0.041 0.000 2.360 94 K HA 0.163 4.474 4.320 -0.014 0.000 0.235 94 K C -0.845 175.734 176.600 -0.035 0.000 1.077 94 K CA -0.197 56.073 56.287 -0.029 0.000 1.035 94 K CB 0.274 32.756 32.500 -0.031 0.000 1.623 94 K HN 0.011 nan 8.250 nan 0.000 0.462 95 M N 1.955 121.555 119.600 0.000 0.000 2.241 95 M HA 0.194 4.665 4.480 -0.014 0.000 0.335 95 M C 0.242 176.625 176.300 0.138 0.000 1.122 95 M CA -0.506 54.837 55.300 0.072 0.000 1.164 95 M CB 0.610 33.264 32.600 0.090 0.000 1.459 95 M HN 0.325 nan 8.290 nan 0.000 0.461 96 E N 1.106 121.471 120.200 0.274 0.000 2.398 96 E HA 0.013 4.355 4.350 -0.014 0.000 0.263 96 E C 0.632 177.260 176.600 0.047 0.000 1.046 96 E CA 0.103 56.587 56.400 0.141 0.000 0.908 96 E CB 0.422 30.207 29.700 0.142 0.000 0.963 96 E HN 0.386 nan 8.360 nan 0.000 0.431 97 K N 2.513 122.867 120.400 -0.078 0.000 2.113 97 K HA -0.242 4.070 4.320 -0.014 0.000 0.208 97 K C 1.703 178.138 176.600 -0.276 0.000 1.047 97 K CA 1.825 58.014 56.287 -0.163 0.000 0.928 97 K CB 0.021 32.406 32.500 -0.192 0.000 0.716 97 K HN 0.550 nan 8.250 nan 0.000 0.446 98 R N -0.858 119.425 120.500 -0.361 0.000 2.159 98 R HA -0.139 4.192 4.340 -0.014 0.000 0.237 98 R C 1.528 177.547 176.300 -0.469 0.000 1.131 98 R CA 1.737 57.556 56.100 -0.469 0.000 0.982 98 R CB -0.619 29.358 30.300 -0.538 0.000 0.868 98 R HN 0.215 nan 8.270 nan 0.000 0.453 99 F N 1.080 120.935 119.950 -0.158 0.000 2.743 99 F HA 0.192 4.710 4.527 -0.015 0.000 0.297 99 F C 0.532 176.244 175.800 -0.147 0.000 1.131 99 F CA -0.503 57.447 58.000 -0.083 0.000 1.426 99 F CB 0.644 39.628 39.000 -0.026 0.000 1.116 99 F HN -0.213 nan 8.300 nan 0.000 0.583 100 V N 1.429 121.266 119.914 -0.127 0.000 2.432 100 V HA 0.142 4.254 4.120 -0.014 0.000 0.275 100 V C -0.499 175.350 176.094 -0.408 0.000 1.043 100 V CA -0.432 61.786 62.300 -0.137 0.000 0.925 100 V CB 0.528 32.312 31.823 -0.066 0.000 0.985 100 V HN -0.059 nan 8.190 nan 0.000 0.466 101 F N 2.458 122.444 119.950 0.060 0.000 2.520 101 F HA 0.462 4.982 4.527 -0.012 0.000 0.322 101 F C 0.491 176.344 175.800 0.088 0.000 1.103 101 F CA -0.723 57.330 58.000 0.088 0.000 0.926 101 F CB 1.441 40.531 39.000 0.151 0.000 1.154 101 F HN 0.404 nan 8.300 nan 0.000 0.453 102 N N 2.381 121.217 118.700 0.227 0.000 2.408 102 N HA 0.157 4.889 4.740 -0.014 0.000 0.257 102 N C -0.790 174.780 175.510 0.099 0.000 1.064 102 N CA -0.672 52.454 53.050 0.127 0.000 0.952 102 N CB 0.921 39.448 38.487 0.067 0.000 1.093 102 N HN 0.458 nan 8.380 nan 0.000 0.490 103 K N 4.232 124.655 120.400 0.039 0.000 2.267 103 K HA 0.282 4.594 4.320 -0.014 0.000 0.282 103 K C -1.021 175.491 176.600 -0.147 0.000 1.078 103 K CA -0.329 55.833 56.287 -0.208 0.000 0.903 103 K CB 0.336 32.769 32.500 -0.111 0.000 1.111 103 K HN 0.499 nan 8.250 nan 0.000 0.475 104 I N 4.185 124.639 120.570 -0.193 0.000 2.330 104 I HA 0.151 4.313 4.170 -0.014 0.000 0.289 104 I C -0.213 175.842 176.117 -0.104 0.000 1.001 104 I CA -0.635 60.615 61.300 -0.084 0.000 1.193 104 I CB 1.649 39.647 38.000 -0.003 0.000 1.345 104 I HN 0.520 nan 8.210 nan 0.000 0.461 105 E N 6.609 126.777 120.200 -0.054 0.000 2.070 105 E HA 0.210 4.551 4.350 -0.014 0.000 0.282 105 E C 0.375 176.962 176.600 -0.021 0.000 1.104 105 E CA -0.104 56.276 56.400 -0.034 0.000 0.876 105 E CB 0.970 30.671 29.700 0.001 0.000 1.055 105 E HN 0.595 nan 8.360 nan 0.000 0.401 106 I N 0.686 121.239 120.570 -0.028 0.000 5.440 106 I HA 0.141 4.303 4.170 -0.014 0.000 0.231 106 I C 1.058 177.166 176.117 -0.015 0.000 0.932 106 I CA -0.345 60.941 61.300 -0.023 0.000 1.720 106 I CB -0.355 37.623 38.000 -0.038 0.000 1.458 106 I HN 0.166 nan 8.210 nan 0.000 0.463 107 N N 1.374 120.062 118.700 -0.019 0.000 2.028 107 N HA -0.138 4.594 4.740 -0.014 0.000 0.181 107 N C 0.911 176.422 175.510 0.001 0.000 1.107 107 N CA 1.478 54.521 53.050 -0.011 0.000 0.920 107 N CB -0.286 38.191 38.487 -0.016 0.000 1.029 107 N HN 0.433 nan 8.380 nan 0.000 0.430 108 N N -0.215 118.489 118.700 0.006 0.000 2.170 108 N HA 0.111 4.842 4.740 -0.014 0.000 0.222 108 N C -1.215 174.311 175.510 0.026 0.000 1.218 108 N CA 0.144 53.206 53.050 0.021 0.000 0.889 108 N CB 0.409 38.910 38.487 0.023 0.000 1.083 108 N HN 0.165 nan 8.380 nan 0.000 0.520 109 K N 0.479 120.885 120.400 0.010 0.000 2.185 109 K HA 0.485 4.797 4.320 -0.014 0.000 0.240 109 K C -0.178 176.416 176.600 -0.010 0.000 0.983 109 K CA -0.544 55.750 56.287 0.011 0.000 0.873 109 K CB 1.997 34.490 32.500 -0.010 0.000 1.118 109 K HN -0.009 nan 8.250 nan 0.000 0.441 110 L N 1.235 122.458 121.223 -0.001 0.000 2.342 110 L HA 0.451 4.783 4.340 -0.014 0.000 0.271 110 L C -0.008 176.797 176.870 -0.108 0.000 1.008 110 L CA -0.670 54.094 54.840 -0.126 0.000 0.818 110 L CB 1.825 43.776 42.059 -0.179 0.000 1.296 110 L HN 0.476 nan 8.230 nan 0.000 0.427 111 E N 1.678 121.722 120.200 -0.261 0.000 2.288 111 E HA 0.498 4.840 4.350 -0.014 0.000 0.268 111 E C -1.689 174.714 176.600 -0.328 0.000 0.885 111 E CA -0.602 55.744 56.400 -0.090 0.000 0.767 111 E CB 2.670 32.368 29.700 -0.003 0.000 1.220 111 E HN 0.250 nan 8.360 nan 0.000 0.427 112 F N 1.519 121.591 119.950 0.203 0.000 2.430 112 F HA 0.229 4.750 4.527 -0.010 0.000 0.362 112 F C 0.345 176.324 175.800 0.299 0.000 1.103 112 F CA -0.585 57.489 58.000 0.123 0.000 1.045 112 F CB 1.344 40.215 39.000 -0.216 0.000 1.276 112 F HN 0.295 nan 8.300 nan 0.000 0.444 113 E N 1.792 122.196 120.200 0.341 0.000 2.216 113 E HA 0.249 4.591 4.350 -0.014 0.000 0.279 113 E C -0.328 176.376 176.600 0.173 0.000 0.997 113 E CA -0.421 56.002 56.400 0.038 0.000 0.817 113 E CB 1.550 31.142 29.700 -0.180 0.000 1.096 113 E HN 0.471 nan 8.360 nan 0.000 0.393 114 S N 2.577 118.341 115.700 0.107 0.000 2.533 114 S HA 0.141 4.603 4.470 -0.014 0.000 0.282 114 S C 0.894 175.405 174.600 -0.148 0.000 1.304 114 S CA 0.349 58.505 58.200 -0.072 0.000 1.063 114 S CB 0.992 64.243 63.200 0.086 0.000 0.881 114 S HN 0.600 nan 8.310 nan 0.000 0.493 115 A N 4.064 126.730 122.820 -0.257 0.000 1.968 115 A HA -0.017 4.294 4.320 -0.014 0.000 0.217 115 A C 2.052 179.481 177.584 -0.258 0.000 1.169 115 A CA 1.431 53.351 52.037 -0.195 0.000 0.638 115 A CB -0.696 18.199 19.000 -0.174 0.000 0.812 115 A HN 0.861 nan 8.150 nan 0.000 0.446 116 Q N -1.143 118.405 119.800 -0.420 0.000 2.083 116 Q HA -0.001 4.330 4.340 -0.014 0.000 0.198 116 Q C -0.618 174.880 176.000 -0.838 0.000 0.969 116 Q CA 1.127 56.510 55.803 -0.699 0.000 0.838 116 Q CB -0.066 28.061 28.738 -1.019 0.000 0.900 116 Q HN 0.520 nan 8.270 nan 0.000 0.436 117 F N 1.085 120.959 119.950 -0.126 0.000 2.451 117 F HA 0.445 4.963 4.527 -0.014 0.000 0.367 117 F C -2.202 173.635 175.800 0.062 0.000 1.100 117 F CA -3.205 54.744 58.000 -0.086 0.000 1.171 117 F CB 1.034 39.866 39.000 -0.281 0.000 1.405 117 F HN -0.096 nan 8.300 nan 0.000 0.482 118 P HA -0.010 nan 4.420 nan 0.000 0.263 118 P C -0.090 177.315 177.300 0.175 0.000 1.175 118 P CA 0.767 63.929 63.100 0.104 0.000 0.761 118 P CB 0.236 31.984 31.700 0.080 0.000 0.794 119 N N -1.230 117.447 118.700 -0.038 0.000 2.800 119 N HA -0.203 4.529 4.740 -0.014 0.000 0.250 119 N C -1.138 174.253 175.510 -0.198 0.000 1.078 119 N CA 0.559 53.541 53.050 -0.114 0.000 0.804 119 N CB -1.704 36.818 38.487 0.059 0.000 1.135 119 N HN 0.459 nan 8.380 nan 0.000 0.565 120 W N 0.792 121.949 121.300 -0.238 0.000 2.429 120 W HA 0.600 5.251 4.660 -0.016 0.000 0.314 120 W C -0.197 176.218 176.519 -0.173 0.000 1.062 120 W CA -0.305 57.013 57.345 -0.046 0.000 1.211 120 W CB 0.518 30.023 29.460 0.076 0.000 1.305 120 W HN -0.045 nan 8.180 nan 0.000 0.476 121 Y N 2.606 123.058 120.300 0.253 0.000 2.536 121 Y HA 0.502 5.043 4.550 -0.015 0.000 0.347 121 Y C 0.429 176.422 175.900 0.155 0.000 1.000 121 Y CA -1.483 56.744 58.100 0.212 0.000 1.051 121 Y CB 1.244 39.769 38.460 0.109 0.000 1.259 121 Y HN 0.047 nan 8.280 nan 0.000 0.468 122 I N 2.502 123.263 120.570 0.317 0.000 2.587 122 I HA 0.083 4.245 4.170 -0.014 0.000 0.284 122 I C -0.270 175.926 176.117 0.131 0.000 1.134 122 I CA 0.788 62.142 61.300 0.091 0.000 1.410 122 I CB 0.134 38.023 38.000 -0.186 0.000 1.392 122 I HN 0.545 nan 8.210 nan 0.000 0.545 123 S N 3.648 119.239 115.700 -0.182 0.000 2.599 123 S HA 0.719 5.181 4.470 -0.014 0.000 0.287 123 S C -0.217 174.084 174.600 -0.499 0.000 1.105 123 S CA -0.834 57.121 58.200 -0.408 0.000 0.899 123 S CB 2.228 64.932 63.200 -0.825 0.000 1.100 123 S HN 0.733 nan 8.310 nan 0.000 0.482 124 T N -1.410 113.017 114.554 -0.213 0.000 2.916 124 T HA 0.753 5.095 4.350 -0.014 0.000 0.292 124 T C -0.284 174.541 174.700 0.209 0.000 1.064 124 T CA -0.694 61.431 62.100 0.042 0.000 1.011 124 T CB 1.450 70.332 68.868 0.023 0.000 1.152 124 T HN 0.365 nan 8.240 nan 0.000 0.510 125 S N 0.764 116.640 115.700 0.293 0.000 2.672 125 S HA 0.268 4.730 4.470 -0.014 0.000 0.276 125 S C 1.289 175.946 174.600 0.095 0.000 1.207 125 S CA -0.885 57.447 58.200 0.220 0.000 1.002 125 S CB 1.358 64.659 63.200 0.168 0.000 0.998 125 S HN 0.741 nan 8.310 nan 0.000 0.542 126 Q N 0.463 120.306 119.800 0.072 0.000 2.083 126 Q HA 0.059 4.391 4.340 -0.014 0.000 0.198 126 Q C 0.897 176.933 176.000 0.060 0.000 0.969 126 Q CA 0.646 56.478 55.803 0.049 0.000 0.838 126 Q CB -0.493 28.270 28.738 0.040 0.000 0.900 126 Q HN 0.754 nan 8.270 nan 0.000 0.436 127 A N 1.584 124.438 122.820 0.057 0.000 2.425 127 A HA 0.111 4.423 4.320 -0.014 0.000 0.242 127 A C 0.041 177.659 177.584 0.058 0.000 1.077 127 A CA -0.233 51.837 52.037 0.055 0.000 0.781 127 A CB 0.199 19.222 19.000 0.040 0.000 1.020 127 A HN 0.110 nan 8.150 nan 0.000 0.494 128 E N 0.345 120.584 120.200 0.064 0.000 2.366 128 E HA 0.217 4.559 4.350 -0.014 0.000 0.266 128 E C 0.471 177.097 176.600 0.044 0.000 1.051 128 E CA 0.541 56.977 56.400 0.061 0.000 0.884 128 E CB 0.278 30.029 29.700 0.085 0.000 1.006 128 E HN 0.715 nan 8.360 nan 0.000 0.417 129 N N 2.045 120.766 118.700 0.036 0.000 2.727 129 N HA -0.176 4.556 4.740 -0.014 0.000 0.249 129 N C -1.215 174.321 175.510 0.042 0.000 1.048 129 N CA 0.716 53.788 53.050 0.035 0.000 0.714 129 N CB -0.477 38.028 38.487 0.031 0.000 0.959 129 N HN 0.334 nan 8.380 nan 0.000 0.544 130 M N -0.134 119.501 119.600 0.057 0.000 2.537 130 M HA 0.501 4.973 4.480 -0.014 0.000 0.324 130 M C -2.039 174.327 176.300 0.110 0.000 1.187 130 M CA -2.002 53.340 55.300 0.070 0.000 0.993 130 M CB 0.814 33.455 32.600 0.069 0.000 1.666 130 M HN -0.132 nan 8.290 nan 0.000 0.461 131 P HA 0.195 nan 4.420 nan 0.000 0.272 131 P C -0.495 176.985 177.300 0.299 0.000 1.223 131 P CA -0.458 62.742 63.100 0.166 0.000 0.784 131 P CB 0.371 32.157 31.700 0.144 0.000 0.923 132 V N 3.168 123.225 119.914 0.239 0.000 2.614 132 V HA 0.344 4.456 4.120 -0.014 0.000 0.291 132 V C 0.305 176.586 176.094 0.312 0.000 1.049 132 V CA 0.479 62.911 62.300 0.220 0.000 1.038 132 V CB -0.751 31.142 31.823 0.116 0.000 0.980 132 V HN 0.548 nan 8.190 nan 0.000 0.481 133 F N 3.154 123.180 119.950 0.125 0.000 2.692 133 F HA 0.781 5.298 4.527 -0.018 0.000 0.320 133 F C -1.207 174.710 175.800 0.195 0.000 1.123 133 F CA -1.633 56.452 58.000 0.142 0.000 0.961 133 F CB 1.528 40.603 39.000 0.126 0.000 1.383 133 F HN 0.267 nan 8.300 nan 0.000 0.483 134 L N 2.111 123.552 121.223 0.364 0.000 2.260 134 L HA 0.732 5.064 4.340 -0.014 0.000 0.289 134 L C 0.027 177.227 176.870 0.549 0.000 1.057 134 L CA -0.036 55.029 54.840 0.376 0.000 0.811 134 L CB 0.637 42.931 42.059 0.393 0.000 1.184 134 L HN 0.892 nan 8.230 nan 0.000 0.429 135 G N 2.407 111.390 108.800 0.306 0.000 2.416 135 G HA2 0.482 4.434 3.960 -0.014 0.000 0.329 135 G HA3 0.482 4.434 3.960 -0.014 0.000 0.329 135 G C 0.417 175.198 174.900 -0.199 0.000 1.173 135 G CA -0.241 44.983 45.100 0.207 0.000 0.929 135 G HN 0.779 nan 8.290 nan 0.000 0.475 136 G N 0.044 108.335 108.800 -0.848 0.000 3.284 136 G HA2 0.398 4.349 3.960 -0.014 0.000 0.236 136 G HA3 0.398 4.349 3.960 -0.014 0.000 0.236 136 G C 0.426 174.959 174.900 -0.612 0.000 1.158 136 G CA 0.571 44.750 45.100 -1.535 0.000 0.774 136 G HN 1.032 nan 8.290 nan 0.000 0.545 137 T N -2.301 112.091 114.554 -0.270 0.000 3.143 137 T HA 0.540 4.882 4.350 -0.014 0.000 0.312 137 T C -0.761 173.891 174.700 -0.081 0.000 0.986 137 T CA -0.842 61.179 62.100 -0.133 0.000 1.024 137 T CB 2.382 71.186 68.868 -0.106 0.000 1.030 137 T HN -0.009 nan 8.240 nan 0.000 0.448 138 K N 1.158 121.503 120.400 -0.091 0.000 2.087 138 K HA 0.637 4.949 4.320 -0.014 0.000 0.255 138 K C 1.140 177.673 176.600 -0.111 0.000 0.988 138 K CA -0.012 56.176 56.287 -0.166 0.000 0.915 138 K CB 0.974 33.303 32.500 -0.286 0.000 1.043 138 K HN 1.123 nan 8.250 nan 0.000 0.457 139 G N 0.511 109.242 108.800 -0.116 0.000 2.137 139 G HA2 -0.202 3.750 3.960 -0.014 0.000 0.237 139 G HA3 -0.202 3.750 3.960 -0.014 0.000 0.237 139 G C 0.247 175.114 174.900 -0.055 0.000 1.002 139 G CA 0.160 45.212 45.100 -0.080 0.000 0.702 139 G HN 0.880 nan 8.290 nan 0.000 0.515 140 G N -1.260 107.511 108.800 -0.048 0.000 3.310 140 G HA2 0.527 4.479 3.960 -0.014 0.000 0.174 140 G HA3 0.527 4.479 3.960 -0.014 0.000 0.174 140 G C 0.827 175.716 174.900 -0.018 0.000 1.097 140 G CA 0.869 45.953 45.100 -0.028 0.000 0.795 140 G HN 0.356 nan 8.290 nan 0.000 0.670 141 Q N 0.429 120.229 119.800 -0.001 0.000 2.029 141 Q HA -0.019 4.313 4.340 -0.014 0.000 0.209 141 Q C 0.182 176.200 176.000 0.029 0.000 0.999 141 Q CA 1.561 57.373 55.803 0.015 0.000 0.857 141 Q CB -0.222 28.530 28.738 0.024 0.000 0.926 141 Q HN 0.403 nan 8.270 nan 0.000 0.415 142 D N 0.032 120.465 120.400 0.056 0.000 2.313 142 D HA 0.219 4.851 4.640 -0.014 0.000 0.247 142 D C -0.142 176.152 176.300 -0.010 0.000 1.094 142 D CA -0.151 53.902 54.000 0.088 0.000 0.925 142 D CB 0.823 41.759 40.800 0.227 0.000 1.188 142 D HN 0.103 nan 8.370 nan 0.000 0.430 143 I N 0.713 121.252 120.570 -0.051 0.000 2.342 143 I HA 0.104 4.266 4.170 -0.014 0.000 0.291 143 I C 1.315 177.317 176.117 -0.192 0.000 1.010 143 I CA -0.188 61.021 61.300 -0.152 0.000 1.308 143 I CB 1.134 39.010 38.000 -0.207 0.000 1.400 143 I HN 0.380 nan 8.210 nan 0.000 0.488 144 T N -0.682 113.758 114.554 -0.190 0.000 3.043 144 T HA 0.229 4.570 4.350 -0.014 0.000 0.272 144 T C -0.197 174.472 174.700 -0.050 0.000 0.990 144 T CA -0.510 61.535 62.100 -0.093 0.000 0.897 144 T CB -0.380 68.377 68.868 -0.184 0.000 1.111 144 T HN 0.613 nan 8.240 nan 0.000 0.529 145 D N 0.584 120.844 120.400 -0.235 0.000 2.457 145 D HA 0.669 5.301 4.640 -0.014 0.000 0.240 145 D C -0.927 175.142 176.300 -0.386 0.000 1.041 145 D CA -0.800 53.133 54.000 -0.111 0.000 0.861 145 D CB 0.970 41.720 40.800 -0.082 0.000 1.394 145 D HN 0.150 nan 8.370 nan 0.000 0.473 146 F N -0.729 119.227 119.950 0.010 0.000 2.664 146 F HA 0.707 5.224 4.527 -0.018 0.000 0.329 146 F C 0.393 176.210 175.800 0.028 0.000 1.090 146 F CA -0.832 57.190 58.000 0.036 0.000 0.978 146 F CB 2.281 41.350 39.000 0.116 0.000 1.378 146 F HN 0.430 nan 8.300 nan 0.000 0.495 147 T N -0.707 113.987 114.554 0.233 0.000 2.908 147 T HA 0.700 5.042 4.350 -0.014 0.000 0.290 147 T C -0.850 173.932 174.700 0.136 0.000 1.034 147 T CA -0.791 61.393 62.100 0.141 0.000 1.010 147 T CB 1.944 70.866 68.868 0.090 0.000 1.068 147 T HN 0.741 nan 8.240 nan 0.000 0.481 148 M N 1.679 121.323 119.600 0.073 0.000 2.528 148 M HA 0.593 5.065 4.480 -0.014 0.000 0.321 148 M C -1.797 174.477 176.300 -0.044 0.000 1.153 148 M CA -0.562 54.721 55.300 -0.028 0.000 0.951 148 M CB 1.950 34.475 32.600 -0.124 0.000 1.705 148 M HN 0.695 nan 8.290 nan 0.000 0.451 149 Q N 3.353 123.112 119.800 -0.067 0.000 2.321 149 Q HA 0.513 4.844 4.340 -0.014 0.000 0.270 149 Q C -1.743 174.244 176.000 -0.023 0.000 1.032 149 Q CA -0.192 55.635 55.803 0.040 0.000 0.784 149 Q CB 1.786 30.571 28.738 0.078 0.000 1.264 149 Q HN 0.566 nan 8.270 nan 0.000 0.448 150 F N 1.235 121.227 119.950 0.071 0.000 2.396 150 F HA 0.520 5.040 4.527 -0.012 0.000 0.343 150 F C 0.533 176.366 175.800 0.054 0.000 1.104 150 F CA -0.986 57.056 58.000 0.069 0.000 1.161 150 F CB 0.844 39.884 39.000 0.067 0.000 1.146 150 F HN 0.320 nan 8.300 nan 0.000 0.522 151 V N 0.040 120.085 119.914 0.219 0.000 2.769 151 V HA 0.481 4.593 4.120 -0.014 0.000 0.312 151 V C 0.459 176.631 176.094 0.130 0.000 1.061 151 V CA -0.573 61.807 62.300 0.134 0.000 0.931 151 V CB 1.684 33.553 31.823 0.077 0.000 1.010 151 V HN 0.811 nan 8.190 nan 0.000 0.433 152 S N 2.260 118.016 115.700 0.093 0.000 2.653 152 S HA 0.093 4.555 4.470 -0.014 0.000 0.233 152 S C 0.853 175.488 174.600 0.058 0.000 0.970 152 S CA 0.561 58.804 58.200 0.072 0.000 0.947 152 S CB -1.136 62.094 63.200 0.050 0.000 0.771 152 S HN 2.271 nan 8.310 nan 0.000 0.538 153 S N 0.000 115.735 115.700 0.058 0.000 2.498 153 S HA 0.000 4.462 4.470 -0.014 0.000 0.327 153 S CA 0.000 58.226 58.200 0.043 0.000 1.107 153 S CB 0.000 63.230 63.200 0.050 0.000 0.593 153 S HN 0.000 nan 8.310 nan 0.000 0.517