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 5at1_1_D DATA FIRST_RESID 8 DATA SEQUENCE GVEAIKRGTV IDHIPAQIGF KLLSLFKLTE TDQRITIGLN LPSGEMGRKD DATA SEQUENCE LIKIENTFLS EDQVDQLALY APQATVNRID NYEVVGKSRP SLPERIDNVL DATA SEQUENCE VCPNSNCISH AEPVSSSFAV RKRANDIALK CKYCEKEFSH NVVLAN 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 8 G C 0.000 174.897 174.900 -0.005 0.000 0.946 8 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 9 V N -1.225 118.685 119.914 -0.008 0.000 2.581 9 V HA 0.784 4.903 4.120 -0.000 0.000 0.303 9 V C 0.358 176.449 176.094 -0.005 0.000 1.041 9 V CA -0.922 61.374 62.300 -0.007 0.000 0.907 9 V CB 1.558 33.375 31.823 -0.010 0.000 0.994 9 V HN 1.042 nan 8.190 nan 0.000 0.442 10 E N 3.854 124.055 120.200 0.001 0.000 2.409 10 E HA 0.401 4.751 4.350 -0.000 0.000 0.257 10 E C 0.350 176.953 176.600 0.006 0.000 1.150 10 E CA 0.049 56.454 56.400 0.009 0.000 0.942 10 E CB 0.886 30.596 29.700 0.017 0.000 0.979 10 E HN 1.162 nan 8.360 nan 0.000 0.447 11 A N 1.860 124.691 122.820 0.019 0.000 2.386 11 A HA 0.477 4.797 4.320 -0.000 0.000 0.246 11 A C 0.675 178.254 177.584 -0.008 0.000 1.089 11 A CA -0.194 51.851 52.037 0.014 0.000 0.790 11 A CB -0.128 18.901 19.000 0.048 0.000 1.042 11 A HN 0.670 nan 8.150 nan 0.000 0.497 12 I N -2.379 118.152 120.570 -0.065 0.000 3.067 12 I HA 0.535 4.705 4.170 -0.000 0.000 0.312 12 I C 0.810 176.741 176.117 -0.311 0.000 1.073 12 I CA -0.997 60.221 61.300 -0.138 0.000 1.016 12 I CB 1.649 39.571 38.000 -0.129 0.000 1.227 12 I HN 0.613 nan 8.210 nan 0.000 0.456 13 K N 1.396 121.545 120.400 -0.417 0.000 2.044 13 K HA 0.168 4.488 4.320 -0.000 0.000 0.204 13 K C 0.433 176.803 176.600 -0.383 0.000 1.049 13 K CA 1.159 57.026 56.287 -0.701 0.000 0.945 13 K CB 0.295 32.491 32.500 -0.506 0.000 0.724 13 K HN 0.800 nan 8.250 nan 0.000 0.440 14 R N -1.786 118.575 120.500 -0.232 0.000 2.643 14 R HA 0.399 4.739 4.340 -0.000 0.000 0.269 14 R C -0.935 175.214 176.300 -0.251 0.000 1.037 14 R CA 0.099 56.113 56.100 -0.144 0.000 0.894 14 R CB 1.719 31.985 30.300 -0.057 0.000 1.238 14 R HN 0.352 nan 8.270 nan 0.000 0.459 15 G N 0.571 109.128 108.800 -0.405 0.000 2.260 15 G HA2 0.028 3.988 3.960 -0.000 0.000 0.250 15 G HA3 0.028 3.988 3.960 -0.000 0.000 0.250 15 G C -1.501 173.161 174.900 -0.396 0.000 1.340 15 G CA -0.525 44.230 45.100 -0.575 0.000 1.056 15 G HN 0.571 nan 8.290 nan 0.000 0.471 16 T N -0.150 114.246 114.554 -0.263 0.000 2.876 16 T HA 0.648 4.998 4.350 -0.000 0.000 0.289 16 T C -0.779 173.865 174.700 -0.093 0.000 1.014 16 T CA -0.386 61.638 62.100 -0.127 0.000 0.986 16 T CB 2.046 70.854 68.868 -0.101 0.000 1.021 16 T HN 0.999 nan 8.240 nan 0.000 0.458 17 V N 3.988 123.869 119.914 -0.056 0.000 2.444 17 V HA 0.467 4.587 4.120 -0.000 0.000 0.294 17 V C -0.409 175.665 176.094 -0.034 0.000 1.022 17 V CA -0.770 61.501 62.300 -0.049 0.000 0.850 17 V CB 1.433 33.230 31.823 -0.044 0.000 0.992 17 V HN 0.803 nan 8.190 nan 0.000 0.426 18 I N 4.272 124.820 120.570 -0.036 0.000 2.310 18 I HA 0.349 4.519 4.170 -0.000 0.000 0.287 18 I C -0.063 176.035 176.117 -0.031 0.000 1.073 18 I CA -0.047 61.237 61.300 -0.026 0.000 1.216 18 I CB 0.702 38.684 38.000 -0.031 0.000 1.415 18 I HN 0.529 nan 8.210 nan 0.000 0.480 19 D N 4.972 125.353 120.400 -0.031 0.000 2.277 19 D HA 0.179 4.819 4.640 -0.000 0.000 0.250 19 D C 0.598 176.870 176.300 -0.045 0.000 1.032 19 D CA 0.031 53.973 54.000 -0.096 0.000 0.947 19 D CB 0.797 41.531 40.800 -0.111 0.000 1.159 19 D HN 0.473 nan 8.370 nan 0.000 0.460 20 H N 0.450 119.526 119.070 0.011 0.000 2.903 20 H HA -0.156 4.400 4.556 -0.000 0.000 0.285 20 H C -0.208 175.132 175.328 0.020 0.000 1.231 20 H CA 0.288 56.344 56.048 0.014 0.000 1.135 20 H CB -1.703 28.066 29.762 0.011 0.000 1.328 20 H HN 0.398 nan 8.280 nan 0.000 0.388 21 I N 2.930 123.540 120.570 0.068 0.000 2.533 21 I HA 0.068 4.238 4.170 -0.000 0.000 0.284 21 I C -1.388 174.779 176.117 0.084 0.000 1.109 21 I CA -1.342 60.003 61.300 0.075 0.000 1.412 21 I CB 0.691 38.723 38.000 0.054 0.000 1.396 21 I HN -0.074 nan 8.210 nan 0.000 0.543 22 P HA -0.002 nan 4.420 nan 0.000 0.270 22 P C -0.397 176.947 177.300 0.073 0.000 1.227 22 P CA -0.335 62.813 63.100 0.081 0.000 0.788 22 P CB 0.457 32.202 31.700 0.076 0.000 0.926 23 A N 1.643 124.501 122.820 0.062 0.000 2.448 23 A HA 0.027 4.347 4.320 -0.000 0.000 0.239 23 A C 1.109 178.734 177.584 0.068 0.000 1.080 23 A CA 0.250 52.321 52.037 0.056 0.000 0.779 23 A CB -0.526 18.499 19.000 0.042 0.000 1.026 23 A HN 0.626 nan 8.150 nan 0.000 0.499 24 Q N -1.328 118.515 119.800 0.071 0.000 2.151 24 Q HA -0.243 4.097 4.340 -0.000 0.000 0.161 24 Q C 1.135 177.211 176.000 0.126 0.000 0.610 24 Q CA 2.088 57.946 55.803 0.091 0.000 1.451 24 Q CB -1.771 27.011 28.738 0.073 0.000 1.538 24 Q HN 0.796 nan 8.270 nan 0.000 0.864 25 I N -0.802 119.839 120.570 0.118 0.000 2.500 25 I HA -0.025 4.145 4.170 -0.000 0.000 0.252 25 I C 2.430 178.617 176.117 0.116 0.000 1.142 25 I CA 1.553 62.930 61.300 0.128 0.000 1.451 25 I CB -1.622 36.462 38.000 0.140 0.000 1.093 25 I HN 0.271 nan 8.210 nan 0.000 0.430 26 G N 0.585 109.455 108.800 0.117 0.000 2.475 26 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.220 26 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.220 26 G C 1.663 176.651 174.900 0.146 0.000 1.125 26 G CA 0.434 45.601 45.100 0.111 0.000 0.755 26 G HN 0.280 nan 8.290 nan 0.000 0.565 27 F N 1.156 121.113 119.950 0.012 0.000 2.234 27 F HA 0.210 4.737 4.527 -0.000 0.000 0.296 27 F C 2.600 178.392 175.800 -0.013 0.000 1.089 27 F CA 0.952 58.952 58.000 -0.000 0.000 1.343 27 F CB -0.067 38.931 39.000 -0.003 0.000 1.040 27 F HN 0.000 nan 8.300 nan 0.000 0.498 28 K N 0.164 120.550 120.400 -0.024 0.000 2.032 28 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 28 K C 2.120 178.594 176.600 -0.210 0.000 1.048 28 K CA 1.837 58.034 56.287 -0.151 0.000 0.927 28 K CB -0.573 31.875 32.500 -0.086 0.000 0.712 28 K HN 0.322 nan 8.250 nan 0.000 0.441 29 L N 0.940 122.129 121.223 -0.057 0.000 2.012 29 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 29 L C 2.474 179.372 176.870 0.045 0.000 1.073 29 L CA 1.213 56.123 54.840 0.116 0.000 0.748 29 L CB -0.703 41.418 42.059 0.102 0.000 0.891 29 L HN 0.203 nan 8.230 nan 0.000 0.431 30 L N -0.635 120.523 121.223 -0.108 0.000 2.013 30 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 30 L C 2.769 179.477 176.870 -0.270 0.000 1.073 30 L CA 1.529 56.263 54.840 -0.177 0.000 0.753 30 L CB -0.698 41.206 42.059 -0.259 0.000 0.890 30 L HN 0.257 nan 8.230 nan 0.000 0.432 31 S N 0.167 115.595 115.700 -0.453 0.000 2.344 31 S HA -0.137 4.333 4.470 -0.000 0.000 0.217 31 S C 1.984 176.377 174.600 -0.345 0.000 1.033 31 S CA 1.229 59.186 58.200 -0.405 0.000 1.017 31 S CB -0.481 62.443 63.200 -0.460 0.000 0.941 31 S HN 0.261 nan 8.310 nan 0.000 0.430 32 L N -0.294 120.654 121.223 -0.458 0.000 2.017 32 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 32 L C 1.657 178.027 176.870 -0.832 0.000 1.073 32 L CA 1.378 55.798 54.840 -0.700 0.000 0.745 32 L CB -0.455 40.986 42.059 -1.029 0.000 0.894 32 L HN 0.269 nan 8.230 nan 0.000 0.432 33 F N -0.382 119.475 119.950 -0.156 0.000 2.660 33 F HA 0.120 4.646 4.527 -0.000 0.000 0.302 33 F C 0.914 176.664 175.800 -0.084 0.000 1.103 33 F CA -0.348 57.593 58.000 -0.099 0.000 1.340 33 F CB -0.415 38.533 39.000 -0.086 0.000 1.048 33 F HN -0.088 nan 8.300 nan 0.000 0.551 34 K N -0.129 120.236 120.400 -0.059 0.000 3.016 34 K HA -0.245 4.075 4.320 -0.000 0.000 0.262 34 K C 0.851 177.444 176.600 -0.011 0.000 1.043 34 K CA 0.320 56.576 56.287 -0.053 0.000 0.761 34 K CB -2.039 30.431 32.500 -0.049 0.000 1.230 34 K HN 0.408 nan 8.250 nan 0.000 0.485 35 L N -0.069 121.159 121.223 0.008 0.000 2.353 35 L HA -0.147 4.193 4.340 -0.000 0.000 0.220 35 L C 2.470 179.334 176.870 -0.010 0.000 1.133 35 L CA 1.778 56.623 54.840 0.008 0.000 0.798 35 L CB -0.720 41.348 42.059 0.016 0.000 0.922 35 L HN 0.461 nan 8.230 nan 0.000 0.445 36 T N -3.714 110.828 114.554 -0.020 0.000 3.055 36 T HA -0.081 4.269 4.350 -0.000 0.000 0.265 36 T C 0.891 175.584 174.700 -0.011 0.000 1.111 36 T CA 0.278 62.370 62.100 -0.014 0.000 1.118 36 T CB -0.280 68.579 68.868 -0.015 0.000 0.909 36 T HN 0.329 nan 8.240 nan 0.000 0.501 37 E N 1.963 122.154 120.200 -0.014 0.000 1.979 37 E HA 0.351 4.701 4.350 -0.000 0.000 0.285 37 E C -0.481 176.115 176.600 -0.007 0.000 1.188 37 E CA -0.250 56.144 56.400 -0.010 0.000 1.214 37 E CB 0.062 29.754 29.700 -0.013 0.000 1.210 37 E HN 0.273 nan 8.360 nan 0.000 0.477 38 T N 1.164 115.714 114.554 -0.007 0.000 3.393 38 T HA 0.080 4.430 4.350 -0.000 0.000 0.359 38 T C -1.877 172.818 174.700 -0.009 0.000 1.380 38 T CA -0.859 61.236 62.100 -0.008 0.000 1.132 38 T CB 1.237 70.098 68.868 -0.013 0.000 1.284 38 T HN 0.130 nan 8.240 nan 0.000 0.477 39 D N 3.076 123.471 120.400 -0.007 0.000 2.485 39 D HA 0.578 5.218 4.640 -0.000 0.000 0.221 39 D C -0.434 175.860 176.300 -0.011 0.000 1.112 39 D CA 0.040 54.035 54.000 -0.007 0.000 0.911 39 D CB 0.639 41.436 40.800 -0.004 0.000 1.019 39 D HN 0.404 nan 8.370 nan 0.000 0.516 40 Q N 1.566 121.356 119.800 -0.016 0.000 2.472 40 Q HA 0.334 4.674 4.340 -0.000 0.000 0.281 40 Q C -1.571 174.412 176.000 -0.029 0.000 0.997 40 Q CA -0.936 54.851 55.803 -0.026 0.000 0.828 40 Q CB 1.043 29.761 28.738 -0.033 0.000 1.443 40 Q HN 0.219 nan 8.270 nan 0.000 0.390 41 R N 2.588 123.067 120.500 -0.035 0.000 2.351 41 R HA 0.500 4.840 4.340 -0.000 0.000 0.318 41 R C -0.849 175.427 176.300 -0.039 0.000 1.055 41 R CA 0.443 56.523 56.100 -0.033 0.000 0.968 41 R CB -0.149 30.130 30.300 -0.036 0.000 0.974 41 R HN 0.659 nan 8.270 nan 0.000 0.439 42 I N 3.725 124.279 120.570 -0.027 0.000 2.509 42 I HA 0.324 4.493 4.170 -0.000 0.000 0.293 42 I C -0.382 175.725 176.117 -0.017 0.000 1.020 42 I CA -0.847 60.437 61.300 -0.027 0.000 1.088 42 I CB 2.504 40.494 38.000 -0.017 0.000 1.267 42 I HN 0.606 nan 8.210 nan 0.000 0.430 43 T N 5.876 120.418 114.554 -0.020 0.000 2.779 43 T HA 0.689 5.039 4.350 -0.000 0.000 0.280 43 T C -0.335 174.361 174.700 -0.006 0.000 0.987 43 T CA -0.469 61.623 62.100 -0.013 0.000 0.966 43 T CB 1.354 70.211 68.868 -0.018 0.000 0.933 43 T HN 0.257 nan 8.240 nan 0.000 0.442 44 I N 2.011 122.585 120.570 0.006 0.000 2.465 44 I HA 0.628 4.798 4.170 -0.000 0.000 0.291 44 I C 0.434 176.559 176.117 0.012 0.000 1.014 44 I CA -0.839 60.471 61.300 0.017 0.000 1.093 44 I CB 2.112 40.139 38.000 0.045 0.000 1.267 44 I HN 0.832 nan 8.210 nan 0.000 0.431 45 G N 6.803 115.607 108.800 0.007 0.000 2.544 45 G HA2 0.760 4.720 3.960 -0.000 0.000 0.313 45 G HA3 0.760 4.720 3.960 -0.000 0.000 0.313 45 G C -1.185 173.720 174.900 0.008 0.000 1.316 45 G CA -0.365 44.736 45.100 0.001 0.000 0.944 45 G HN 0.378 nan 8.290 nan 0.000 0.489 46 L N 1.668 122.895 121.223 0.008 0.000 2.354 46 L HA 0.459 4.799 4.340 -0.000 0.000 0.269 46 L C -0.018 176.854 176.870 0.003 0.000 1.005 46 L CA -1.075 53.773 54.840 0.013 0.000 0.819 46 L CB 1.948 44.013 42.059 0.011 0.000 1.311 46 L HN 0.498 nan 8.230 nan 0.000 0.423 47 N N 1.544 120.249 118.700 0.009 0.000 2.725 47 N HA -0.181 4.558 4.740 -0.000 0.000 0.251 47 N C -0.807 174.705 175.510 0.003 0.000 1.031 47 N CA 0.755 53.809 53.050 0.007 0.000 0.720 47 N CB -1.276 37.212 38.487 0.001 0.000 0.930 47 N HN 0.440 nan 8.380 nan 0.000 0.543 48 L N 0.255 121.479 121.223 0.001 0.000 2.439 48 L HA 0.192 4.532 4.340 -0.000 0.000 0.269 48 L C -0.517 176.355 176.870 0.003 0.000 1.179 48 L CA -1.391 53.447 54.840 -0.004 0.000 0.828 48 L CB 0.245 42.294 42.059 -0.016 0.000 1.106 48 L HN 0.007 nan 8.230 nan 0.000 0.467 49 P HA -0.111 nan 4.420 nan 0.000 0.199 49 P C 0.053 177.365 177.300 0.020 0.000 1.169 49 P CA 0.854 63.961 63.100 0.012 0.000 0.900 49 P CB -0.070 31.636 31.700 0.010 0.000 0.733 50 S N -1.688 114.024 115.700 0.020 0.000 3.388 50 S HA -0.090 4.380 4.470 -0.000 0.000 0.569 50 S C 1.123 175.748 174.600 0.042 0.000 0.676 50 S CA 0.154 58.376 58.200 0.035 0.000 1.373 50 S CB -2.455 60.775 63.200 0.049 0.000 1.106 50 S HN 0.637 nan 8.310 nan 0.000 0.833 51 G N 3.034 111.854 108.800 0.033 0.000 2.507 51 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.221 51 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.221 51 G C 0.958 175.879 174.900 0.034 0.000 1.119 51 G CA 1.154 46.272 45.100 0.029 0.000 0.751 51 G HN 0.934 nan 8.290 nan 0.000 0.574 52 E N -0.667 119.561 120.200 0.047 0.000 2.333 52 E HA -0.009 4.341 4.350 -0.000 0.000 0.200 52 E C 2.006 178.636 176.600 0.051 0.000 1.010 52 E CA 0.834 57.264 56.400 0.050 0.000 0.841 52 E CB -0.069 29.677 29.700 0.076 0.000 0.757 52 E HN 0.501 nan 8.360 nan 0.000 0.508 53 M N -2.222 117.417 119.600 0.065 0.000 2.215 53 M HA 0.217 4.697 4.480 -0.000 0.000 0.391 53 M C 1.006 177.334 176.300 0.047 0.000 0.914 53 M CA 0.425 55.761 55.300 0.061 0.000 1.035 53 M CB 1.516 34.179 32.600 0.104 0.000 1.944 53 M HN 0.269 nan 8.290 nan 0.000 0.656 54 G N 2.323 111.146 108.800 0.039 0.000 5.229 54 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.250 54 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.250 54 G C 0.296 175.214 174.900 0.031 0.000 1.380 54 G CA 0.121 45.239 45.100 0.029 0.000 0.933 54 G HN 0.407 nan 8.290 nan 0.000 0.731 55 R N 0.893 121.415 120.500 0.036 0.000 2.621 55 R HA 0.596 4.936 4.340 -0.000 0.000 0.284 55 R C -0.394 175.933 176.300 0.045 0.000 0.998 55 R CA -0.324 55.796 56.100 0.033 0.000 0.895 55 R CB 1.992 32.308 30.300 0.027 0.000 1.195 55 R HN 0.743 nan 8.270 nan 0.000 0.450 56 K N 0.445 120.866 120.400 0.035 0.000 2.480 56 K HA 0.560 4.880 4.320 -0.000 0.000 0.258 56 K C -1.342 175.266 176.600 0.012 0.000 0.990 56 K CA -1.024 55.283 56.287 0.034 0.000 0.857 56 K CB 1.902 34.415 32.500 0.021 0.000 1.384 56 K HN 0.141 nan 8.250 nan 0.000 0.446 57 D N 0.403 120.811 120.400 0.014 0.000 2.419 57 D HA 0.543 5.183 4.640 -0.000 0.000 0.234 57 D C -1.371 174.922 176.300 -0.013 0.000 1.014 57 D CA -0.510 53.498 54.000 0.013 0.000 0.919 57 D CB 2.057 42.883 40.800 0.043 0.000 1.366 57 D HN 0.555 nan 8.370 nan 0.000 0.490 58 L N 0.973 122.187 121.223 -0.015 0.000 2.580 58 L HA 0.511 4.851 4.340 -0.000 0.000 0.266 58 L C -1.800 175.059 176.870 -0.017 0.000 0.955 58 L CA -0.443 54.376 54.840 -0.035 0.000 0.886 58 L CB 1.008 43.028 42.059 -0.065 0.000 1.263 58 L HN 0.337 nan 8.230 nan 0.000 0.406 59 I N 4.447 125.008 120.570 -0.015 0.000 2.392 59 I HA 0.419 4.588 4.170 -0.000 0.000 0.295 59 I C -0.360 175.738 176.117 -0.031 0.000 0.985 59 I CA -0.414 60.878 61.300 -0.012 0.000 1.221 59 I CB 1.635 39.632 38.000 -0.005 0.000 1.366 59 I HN 0.498 nan 8.210 nan 0.000 0.467 60 K N 6.915 127.294 120.400 -0.035 0.000 2.425 60 K HA 0.577 4.897 4.320 -0.000 0.000 0.259 60 K C -1.320 175.243 176.600 -0.061 0.000 0.978 60 K CA -0.549 55.707 56.287 -0.052 0.000 0.883 60 K CB 1.609 34.080 32.500 -0.049 0.000 1.110 60 K HN 0.358 nan 8.250 nan 0.000 0.436 61 I N 1.983 122.502 120.570 -0.083 0.000 2.339 61 I HA 0.180 4.350 4.170 -0.000 0.000 0.290 61 I C 0.281 176.312 176.117 -0.143 0.000 0.994 61 I CA -0.461 60.782 61.300 -0.094 0.000 1.191 61 I CB 1.428 39.373 38.000 -0.092 0.000 1.343 61 I HN 0.492 nan 8.210 nan 0.000 0.458 62 E N 5.717 125.838 120.200 -0.131 0.000 2.343 62 E HA 0.200 4.550 4.350 -0.000 0.000 0.269 62 E C -0.091 176.387 176.600 -0.203 0.000 1.047 62 E CA -0.273 56.030 56.400 -0.162 0.000 0.874 62 E CB 0.472 30.104 29.700 -0.113 0.000 1.033 62 E HN 0.586 nan 8.360 nan 0.000 0.409 63 N N 1.839 120.373 118.700 -0.277 0.000 2.716 63 N HA -0.172 4.568 4.740 -0.000 0.000 0.250 63 N C -1.149 174.161 175.510 -0.333 0.000 1.033 63 N CA 1.162 54.038 53.050 -0.290 0.000 0.727 63 N CB -1.243 37.173 38.487 -0.117 0.000 0.950 63 N HN 0.329 nan 8.380 nan 0.000 0.541 64 T N 0.437 114.670 114.554 -0.535 0.000 2.916 64 T HA 0.610 4.960 4.350 -0.000 0.000 0.298 64 T C -0.630 173.722 174.700 -0.580 0.000 1.031 64 T CA -0.412 61.472 62.100 -0.361 0.000 0.993 64 T CB 1.118 69.875 68.868 -0.184 0.000 1.045 64 T HN 0.093 nan 8.240 nan 0.000 0.454 65 F N 2.529 122.469 119.950 -0.017 0.000 2.500 65 F HA 0.461 4.988 4.527 -0.000 0.000 0.349 65 F C -0.431 175.359 175.800 -0.017 0.000 1.127 65 F CA -0.971 57.018 58.000 -0.018 0.000 0.998 65 F CB 1.018 40.009 39.000 -0.016 0.000 1.237 65 F HN 0.233 nan 8.300 nan 0.000 0.439 66 L N 3.315 124.600 121.223 0.103 0.000 2.369 66 L HA 0.295 4.635 4.340 -0.000 0.000 0.279 66 L C 0.087 176.997 176.870 0.065 0.000 1.108 66 L CA 0.529 55.399 54.840 0.051 0.000 0.852 66 L CB 0.420 42.476 42.059 -0.005 0.000 1.169 66 L HN 0.474 nan 8.230 nan 0.000 0.452 67 S N 2.537 118.270 115.700 0.055 0.000 2.503 67 S HA 0.577 5.047 4.470 -0.000 0.000 0.301 67 S C 0.338 174.949 174.600 0.019 0.000 1.087 67 S CA -0.681 57.544 58.200 0.041 0.000 1.042 67 S CB 1.990 65.215 63.200 0.042 0.000 1.043 67 S HN 0.692 nan 8.310 nan 0.000 0.489 68 E N 1.786 121.993 120.200 0.012 0.000 3.669 68 E HA -0.328 4.022 4.350 -0.000 0.000 0.355 68 E C 1.058 177.659 176.600 0.002 0.000 1.404 68 E CA 2.209 58.612 56.400 0.006 0.000 1.689 68 E CB -1.037 28.667 29.700 0.008 0.000 1.592 68 E HN 0.826 nan 8.360 nan 0.000 0.353 69 D N 1.123 121.528 120.400 0.009 0.000 2.144 69 D HA -0.185 4.455 4.640 -0.000 0.000 0.199 69 D C 1.733 178.033 176.300 -0.001 0.000 0.984 69 D CA 2.017 56.024 54.000 0.013 0.000 0.834 69 D CB -0.527 40.290 40.800 0.029 0.000 0.955 69 D HN 0.542 nan 8.370 nan 0.000 0.465 70 Q N 0.422 120.216 119.800 -0.011 0.000 2.096 70 Q HA -0.106 4.234 4.340 -0.000 0.000 0.204 70 Q C 2.649 178.573 176.000 -0.127 0.000 0.982 70 Q CA 1.533 57.302 55.803 -0.057 0.000 0.850 70 Q CB -0.100 28.618 28.738 -0.032 0.000 0.901 70 Q HN 0.219 nan 8.270 nan 0.000 0.422 71 V N 1.405 121.273 119.914 -0.077 0.000 2.261 71 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 71 V C 1.392 177.440 176.094 -0.077 0.000 1.047 71 V CA 2.212 64.466 62.300 -0.077 0.000 1.015 71 V CB -0.594 31.209 31.823 -0.034 0.000 0.642 71 V HN 0.326 nan 8.190 nan 0.000 0.446 72 D N -0.577 119.796 120.400 -0.045 0.000 2.149 72 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 72 D C 2.322 178.611 176.300 -0.018 0.000 0.990 72 D CA 0.843 54.828 54.000 -0.024 0.000 0.839 72 D CB -0.246 40.551 40.800 -0.004 0.000 0.948 72 D HN 0.352 nan 8.370 nan 0.000 0.460 73 Q N -0.170 119.611 119.800 -0.032 0.000 2.291 73 Q HA -0.026 4.314 4.340 -0.000 0.000 0.205 73 Q C 2.207 178.231 176.000 0.040 0.000 0.970 73 Q CA 0.501 56.328 55.803 0.041 0.000 0.876 73 Q CB -0.117 28.680 28.738 0.098 0.000 0.935 73 Q HN 0.431 nan 8.270 nan 0.000 0.455 74 L N -0.101 121.044 121.223 -0.130 0.000 2.465 74 L HA -0.037 4.303 4.340 -0.000 0.000 0.224 74 L C 2.297 179.209 176.870 0.070 0.000 1.145 74 L CA 0.522 55.336 54.840 -0.043 0.000 0.834 74 L CB -0.635 41.332 42.059 -0.152 0.000 0.944 74 L HN 0.038 nan 8.230 nan 0.000 0.451 75 A N 0.261 123.090 122.820 0.015 0.000 1.978 75 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 75 A C 2.195 179.737 177.584 -0.069 0.000 1.170 75 A CA 1.583 53.608 52.037 -0.020 0.000 0.636 75 A CB -0.451 18.529 19.000 -0.033 0.000 0.810 75 A HN 0.354 nan 8.150 nan 0.000 0.448 76 L N -2.424 118.722 121.223 -0.128 0.000 2.418 76 L HA 0.091 4.431 4.340 -0.000 0.000 0.218 76 L C 1.725 178.283 176.870 -0.521 0.000 1.125 76 L CA 1.238 55.861 54.840 -0.362 0.000 0.835 76 L CB -0.222 41.559 42.059 -0.464 0.000 0.953 76 L HN 0.502 nan 8.230 nan 0.000 0.454 77 Y N -1.601 118.734 120.300 0.059 0.000 2.506 77 Y HA 0.486 5.036 4.550 -0.000 0.000 0.287 77 Y C 1.263 177.197 175.900 0.056 0.000 1.147 77 Y CA 0.088 58.233 58.100 0.076 0.000 1.241 77 Y CB -0.053 38.483 38.460 0.127 0.000 1.279 77 Y HN -0.050 nan 8.280 nan 0.000 0.527 78 A N 1.208 124.141 122.820 0.188 0.000 3.216 78 A HA 0.379 4.699 4.320 -0.000 0.000 0.321 78 A C -2.197 175.424 177.584 0.063 0.000 1.042 78 A CA -1.076 51.029 52.037 0.112 0.000 0.838 78 A CB 0.046 19.113 19.000 0.112 0.000 1.136 78 A HN 0.058 nan 8.150 nan 0.000 0.483 79 P HA -0.151 nan 4.420 nan 0.000 0.234 79 P C 0.652 177.956 177.300 0.007 0.000 1.167 79 P CA 0.860 63.963 63.100 0.005 0.000 0.763 79 P CB 0.357 32.046 31.700 -0.019 0.000 0.835 80 Q N -0.956 118.858 119.800 0.022 0.000 2.282 80 Q HA 0.227 4.567 4.340 -0.000 0.000 0.206 80 Q C 0.639 176.671 176.000 0.054 0.000 0.878 80 Q CA -0.134 55.680 55.803 0.019 0.000 0.944 80 Q CB -0.405 28.337 28.738 0.006 0.000 1.100 80 Q HN 0.018 nan 8.270 nan 0.000 0.509 81 A N 1.962 124.820 122.820 0.064 0.000 2.522 81 A HA 0.265 4.585 4.320 -0.000 0.000 0.256 81 A C -0.074 177.550 177.584 0.066 0.000 1.086 81 A CA 0.102 52.187 52.037 0.080 0.000 0.763 81 A CB -0.075 18.951 19.000 0.043 0.000 1.024 81 A HN 0.235 nan 8.150 nan 0.000 0.502 82 T N 3.224 117.841 114.554 0.104 0.000 2.761 82 T HA 0.389 4.739 4.350 -0.000 0.000 0.296 82 T C 0.108 174.833 174.700 0.042 0.000 0.934 82 T CA -0.193 61.953 62.100 0.077 0.000 1.091 82 T CB 0.530 69.474 68.868 0.127 0.000 0.896 82 T HN 0.383 nan 8.240 nan 0.000 0.515 83 V N 5.520 125.448 119.914 0.023 0.000 2.394 83 V HA 0.377 4.497 4.120 -0.000 0.000 0.282 83 V C 0.131 176.237 176.094 0.020 0.000 1.031 83 V CA -0.896 61.410 62.300 0.010 0.000 0.881 83 V CB 1.109 32.931 31.823 -0.002 0.000 0.982 83 V HN 0.798 nan 8.190 nan 0.000 0.451 84 N N 4.360 123.070 118.700 0.017 0.000 2.314 84 N HA 0.470 5.210 4.740 -0.000 0.000 0.294 84 N C -0.669 174.864 175.510 0.039 0.000 1.029 84 N CA -0.747 52.319 53.050 0.026 0.000 0.845 84 N CB 2.542 41.040 38.487 0.019 0.000 1.321 84 N HN 0.520 nan 8.380 nan 0.000 0.481 85 R N 1.308 121.851 120.500 0.072 0.000 2.500 85 R HA 0.546 4.885 4.340 -0.000 0.000 0.275 85 R C -0.496 175.864 176.300 0.099 0.000 1.051 85 R CA -0.538 55.644 56.100 0.137 0.000 1.088 85 R CB 0.875 31.284 30.300 0.182 0.000 1.063 85 R HN 0.439 nan 8.270 nan 0.000 0.511 86 I N 1.212 121.849 120.570 0.112 0.000 2.534 86 I HA 0.097 4.266 4.170 -0.000 0.000 0.286 86 I C -0.570 175.617 176.117 0.117 0.000 1.094 86 I CA -0.249 61.083 61.300 0.052 0.000 1.055 86 I CB 1.848 39.827 38.000 -0.035 0.000 1.225 86 I HN 0.653 nan 8.210 nan 0.000 0.435 87 D N 2.879 123.353 120.400 0.122 0.000 2.582 87 D HA 0.273 4.912 4.640 -0.000 0.000 0.246 87 D C -0.127 176.223 176.300 0.082 0.000 1.334 87 D CA -0.281 53.823 54.000 0.173 0.000 0.805 87 D CB 0.434 41.338 40.800 0.173 0.000 1.087 87 D HN 0.259 nan 8.370 nan 0.000 0.499 88 N N 0.403 119.124 118.700 0.034 0.000 4.460 88 N HA -0.071 4.669 4.740 -0.000 0.000 0.170 88 N C -0.922 174.628 175.510 0.066 0.000 1.275 88 N CA -0.310 52.768 53.050 0.047 0.000 0.913 88 N CB 0.039 38.576 38.487 0.085 0.000 1.679 88 N HN 0.010 nan 8.380 nan 0.000 0.864 89 Y N -0.172 120.147 120.300 0.032 0.000 4.824 89 Y HA -0.352 4.198 4.550 -0.000 0.000 0.218 89 Y C 0.419 176.331 175.900 0.020 0.000 1.004 89 Y CA 2.305 60.418 58.100 0.022 0.000 1.912 89 Y CB -0.628 37.843 38.460 0.017 0.000 1.603 89 Y HN 0.725 nan 8.280 nan 0.000 0.556 90 E N -2.857 117.390 120.200 0.078 0.000 2.409 90 E HA 0.487 4.837 4.350 -0.000 0.000 0.280 90 E C -1.111 175.516 176.600 0.045 0.000 1.079 90 E CA -0.446 55.994 56.400 0.068 0.000 0.840 90 E CB 1.258 31.010 29.700 0.086 0.000 1.309 90 E HN -0.202 nan 8.360 nan 0.000 0.447 91 V N 3.099 123.037 119.914 0.039 0.000 2.479 91 V HA -0.055 4.065 4.120 -0.000 0.000 0.284 91 V C 0.866 176.983 176.094 0.039 0.000 0.981 91 V CA 0.721 63.042 62.300 0.036 0.000 1.139 91 V CB 0.116 31.959 31.823 0.032 0.000 0.947 91 V HN 0.620 nan 8.190 nan 0.000 0.468 92 V N 4.309 124.249 119.914 0.044 0.000 3.125 92 V HA 0.366 4.486 4.120 -0.000 0.000 0.249 92 V C 1.132 177.244 176.094 0.030 0.000 1.113 92 V CA 1.315 63.638 62.300 0.038 0.000 1.106 92 V CB 0.406 32.255 31.823 0.043 0.000 0.768 92 V HN 0.909 nan 8.190 nan 0.000 0.468 93 G N -0.362 108.459 108.800 0.035 0.000 2.690 93 G HA2 0.633 4.593 3.960 -0.000 0.000 0.293 93 G HA3 0.633 4.593 3.960 -0.000 0.000 0.293 93 G C -1.577 173.342 174.900 0.031 0.000 1.399 93 G CA -0.521 44.596 45.100 0.028 0.000 0.890 93 G HN 0.045 nan 8.290 nan 0.000 0.485 94 K N -0.135 120.279 120.400 0.025 0.000 2.501 94 K HA 0.703 5.023 4.320 -0.000 0.000 0.252 94 K C -1.077 175.535 176.600 0.020 0.000 0.934 94 K CA -0.560 55.743 56.287 0.026 0.000 0.797 94 K CB 1.904 34.419 32.500 0.025 0.000 1.270 94 K HN 0.605 nan 8.250 nan 0.000 0.431 95 S N 1.971 117.683 115.700 0.020 0.000 2.588 95 S HA 0.571 5.041 4.470 -0.000 0.000 0.275 95 S C -1.404 173.202 174.600 0.011 0.000 1.130 95 S CA -0.964 57.244 58.200 0.012 0.000 0.855 95 S CB 1.904 65.111 63.200 0.011 0.000 1.116 95 S HN 0.692 nan 8.310 nan 0.000 0.472 96 R N 0.766 121.268 120.500 0.004 0.000 2.670 96 R HA 0.632 4.972 4.340 -0.000 0.000 0.289 96 R C -3.196 173.100 176.300 -0.006 0.000 0.965 96 R CA -1.866 54.235 56.100 0.002 0.000 0.899 96 R CB 0.970 31.269 30.300 -0.002 0.000 1.173 96 R HN 0.325 nan 8.270 nan 0.000 0.456 97 P HA 0.118 nan 4.420 nan 0.000 0.267 97 P C -1.155 176.135 177.300 -0.017 0.000 1.209 97 P CA 0.158 63.248 63.100 -0.017 0.000 0.763 97 P CB 1.230 32.919 31.700 -0.018 0.000 0.816 98 S N 2.661 118.351 115.700 -0.017 0.000 2.509 98 S HA 0.365 4.835 4.470 -0.000 0.000 0.297 98 S C -0.248 174.341 174.600 -0.018 0.000 1.118 98 S CA -0.578 57.613 58.200 -0.016 0.000 1.074 98 S CB 0.431 63.624 63.200 -0.011 0.000 1.038 98 S HN 0.291 nan 8.310 nan 0.000 0.498 99 L N 6.213 127.422 121.223 -0.024 0.000 2.499 99 L HA 0.276 4.616 4.340 -0.000 0.000 0.273 99 L C -1.813 175.051 176.870 -0.009 0.000 1.195 99 L CA -0.713 54.111 54.840 -0.027 0.000 0.882 99 L CB -0.002 42.033 42.059 -0.041 0.000 1.133 99 L HN 0.413 nan 8.230 nan 0.000 0.483 100 P HA 0.200 nan 4.420 nan 0.000 0.280 100 P C -0.440 176.873 177.300 0.021 0.000 1.272 100 P CA -0.448 62.663 63.100 0.018 0.000 0.819 100 P CB 0.786 32.508 31.700 0.036 0.000 1.122 101 E N -0.675 119.540 120.200 0.025 0.000 2.435 101 E HA 0.014 4.364 4.350 -0.000 0.000 0.195 101 E C 0.876 177.503 176.600 0.046 0.000 1.029 101 E CA 0.480 56.896 56.400 0.028 0.000 0.865 101 E CB 0.326 30.038 29.700 0.020 0.000 0.833 101 E HN 0.284 nan 8.360 nan 0.000 0.510 102 R N 0.544 121.079 120.500 0.059 0.000 2.626 102 R HA 0.428 4.768 4.340 -0.000 0.000 0.274 102 R C -1.777 174.590 176.300 0.111 0.000 1.031 102 R CA -0.456 55.695 56.100 0.086 0.000 0.898 102 R CB 1.295 31.633 30.300 0.063 0.000 1.222 102 R HN -0.088 nan 8.270 nan 0.000 0.455 103 I N 3.477 124.143 120.570 0.161 0.000 2.439 103 I HA 0.320 4.490 4.170 -0.000 0.000 0.285 103 I C -0.654 175.594 176.117 0.217 0.000 1.021 103 I CA -0.690 60.720 61.300 0.183 0.000 1.091 103 I CB 1.890 39.995 38.000 0.175 0.000 1.242 103 I HN 0.494 nan 8.210 nan 0.000 0.439 104 D N 5.448 125.956 120.400 0.180 0.000 2.326 104 D HA 0.338 4.978 4.640 -0.000 0.000 0.248 104 D C 0.436 176.825 176.300 0.148 0.000 1.001 104 D CA -0.396 53.700 54.000 0.160 0.000 0.961 104 D CB 1.660 42.528 40.800 0.114 0.000 1.183 104 D HN 0.568 nan 8.370 nan 0.000 0.502 105 N N -0.707 118.067 118.700 0.124 0.000 2.289 105 N HA -0.223 4.517 4.740 -0.000 0.000 0.225 105 N C 1.298 176.837 175.510 0.049 0.000 0.871 105 N CA 1.286 54.381 53.050 0.075 0.000 2.759 105 N CB -0.821 37.688 38.487 0.035 0.000 0.818 105 N HN 0.221 nan 8.380 nan 0.000 0.471 106 V N 1.557 121.500 119.914 0.049 0.000 2.788 106 V HA 0.080 4.200 4.120 -0.000 0.000 0.251 106 V C 1.500 177.626 176.094 0.054 0.000 1.068 106 V CA 0.883 63.171 62.300 -0.019 0.000 1.090 106 V CB -0.050 31.720 31.823 -0.088 0.000 0.710 106 V HN 0.138 nan 8.190 nan 0.000 0.467 107 L N -0.967 120.339 121.223 0.138 0.000 2.488 107 L HA 0.443 4.783 4.340 -0.000 0.000 0.249 107 L C -0.397 176.584 176.870 0.186 0.000 1.151 107 L CA -0.334 54.573 54.840 0.111 0.000 0.806 107 L CB 1.108 43.153 42.059 -0.022 0.000 1.261 107 L HN -0.156 nan 8.230 nan 0.000 0.484 108 V N -0.412 119.594 119.914 0.153 0.000 2.735 108 V HA 0.208 4.328 4.120 -0.000 0.000 0.310 108 V C -0.564 175.702 176.094 0.287 0.000 1.061 108 V CA -0.808 61.611 62.300 0.198 0.000 0.913 108 V CB 2.003 33.880 31.823 0.091 0.000 1.005 108 V HN 0.845 nan 8.190 nan 0.000 0.428 109 C N 6.786 126.282 119.300 0.327 0.000 2.566 109 C HA 0.346 4.806 4.460 -0.000 0.000 0.393 109 C C -0.791 174.260 174.990 0.101 0.000 1.309 109 C CA -1.094 58.079 59.018 0.259 0.000 1.801 109 C CB 0.469 28.233 27.740 0.041 0.000 2.493 109 C HN 0.822 nan 8.230 nan 0.000 0.575 110 P HA -0.050 nan 4.420 nan 0.000 0.230 110 P C -0.081 177.149 177.300 -0.116 0.000 1.158 110 P CA 0.869 63.792 63.100 -0.295 0.000 0.769 110 P CB -0.191 31.116 31.700 -0.654 0.000 0.807 111 N N -0.033 118.652 118.700 -0.025 0.000 2.415 111 N HA 0.008 4.748 4.740 -0.000 0.000 0.246 111 N C 0.963 176.617 175.510 0.240 0.000 1.078 111 N CA 0.142 53.270 53.050 0.131 0.000 0.942 111 N CB 0.275 38.869 38.487 0.179 0.000 1.140 111 N HN -0.096 nan 8.380 nan 0.000 0.501 112 S N 2.798 118.615 115.700 0.195 0.000 2.440 112 S HA -0.160 4.310 4.470 -0.000 0.000 0.238 112 S C 1.253 175.994 174.600 0.235 0.000 1.010 112 S CA 0.865 59.190 58.200 0.208 0.000 0.972 112 S CB -0.150 63.087 63.200 0.062 0.000 0.774 112 S HN 0.600 nan 8.310 nan 0.000 0.501 113 N N 0.446 119.229 118.700 0.137 0.000 2.268 113 N HA 0.165 4.905 4.740 -0.000 0.000 0.204 113 N C -0.083 175.448 175.510 0.035 0.000 1.124 113 N CA -0.233 52.868 53.050 0.085 0.000 0.838 113 N CB 0.102 38.628 38.487 0.066 0.000 0.994 113 N HN 0.563 nan 8.380 nan 0.000 0.489 114 C N -0.019 119.268 119.300 -0.022 0.000 2.601 114 C HA 0.269 4.729 4.460 -0.000 0.000 0.409 114 C C 2.103 176.968 174.990 -0.208 0.000 1.293 114 C CA -0.772 58.176 59.018 -0.117 0.000 2.101 114 C CB -0.789 26.843 27.740 -0.180 0.000 2.639 114 C HN 0.474 nan 8.230 nan 0.000 0.592 115 I N 4.388 124.857 120.570 -0.168 0.000 3.083 115 I HA -0.071 4.099 4.170 -0.000 0.000 0.273 115 I C 2.399 178.317 176.117 -0.332 0.000 1.297 115 I CA 1.850 63.037 61.300 -0.189 0.000 1.452 115 I CB -0.017 37.901 38.000 -0.136 0.000 1.078 115 I HN 0.920 nan 8.210 nan 0.000 0.484 116 S N -1.142 114.264 115.700 -0.490 0.000 2.442 116 S HA -0.252 4.218 4.470 -0.000 0.000 0.236 116 S C 1.903 176.328 174.600 -0.292 0.000 1.007 116 S CA 1.312 59.197 58.200 -0.525 0.000 0.965 116 S CB -1.064 61.854 63.200 -0.470 0.000 0.773 116 S HN 0.649 nan 8.310 nan 0.000 0.504 117 H N 0.921 119.921 119.070 -0.117 0.000 2.491 117 H HA 0.238 4.794 4.556 -0.000 0.000 0.290 117 H C 2.143 177.432 175.328 -0.065 0.000 1.050 117 H CA 0.893 56.897 56.048 -0.072 0.000 1.309 117 H CB -0.003 29.729 29.762 -0.049 0.000 1.392 117 H HN 0.634 nan 8.280 nan 0.000 0.554 118 A N -0.187 122.650 122.820 0.028 0.000 2.324 118 A HA 0.105 4.424 4.320 -0.000 0.000 0.220 118 A C 0.553 178.119 177.584 -0.030 0.000 1.209 118 A CA -0.140 51.899 52.037 0.003 0.000 0.918 118 A CB 0.768 19.768 19.000 -0.001 0.000 0.959 118 A HN 0.067 nan 8.150 nan 0.000 0.507 119 E N 0.706 120.865 120.200 -0.069 0.000 2.232 119 E HA 0.314 4.664 4.350 -0.000 0.000 0.265 119 E C -2.518 174.037 176.600 -0.076 0.000 1.001 119 E CA -2.287 54.065 56.400 -0.081 0.000 0.870 119 E CB 0.525 30.151 29.700 -0.123 0.000 1.175 119 E HN 0.050 nan 8.360 nan 0.000 0.407 120 P HA 0.080 nan 4.420 nan 0.000 0.244 120 P C -0.559 176.715 177.300 -0.043 0.000 1.723 120 P CA 0.278 63.355 63.100 -0.038 0.000 1.110 120 P CB -0.038 31.648 31.700 -0.023 0.000 1.972 121 V N 1.403 121.279 119.914 -0.063 0.000 2.777 121 V HA 0.179 4.299 4.120 -0.000 0.000 0.306 121 V C -0.132 175.947 176.094 -0.025 0.000 1.112 121 V CA -0.490 61.772 62.300 -0.063 0.000 0.917 121 V CB 2.645 34.336 31.823 -0.220 0.000 1.018 121 V HN 0.182 nan 8.190 nan 0.000 0.426 122 S N 3.396 119.120 115.700 0.039 0.000 2.499 122 S HA 0.342 4.812 4.470 -0.000 0.000 0.275 122 S C 0.265 174.936 174.600 0.119 0.000 1.257 122 S CA -0.365 57.874 58.200 0.065 0.000 1.050 122 S CB 0.958 64.199 63.200 0.068 0.000 0.937 122 S HN 0.845 nan 8.310 nan 0.000 0.490 123 S N 2.843 118.607 115.700 0.106 0.000 2.558 123 S HA 0.254 4.724 4.470 -0.000 0.000 0.288 123 S C 0.263 174.939 174.600 0.126 0.000 1.318 123 S CA -0.431 57.845 58.200 0.127 0.000 1.056 123 S CB 0.686 64.011 63.200 0.209 0.000 0.853 123 S HN 0.618 nan 8.310 nan 0.000 0.505 124 S N 1.258 116.970 115.700 0.021 0.000 2.614 124 S HA 0.696 5.166 4.470 -0.000 0.000 0.275 124 S C -1.606 172.913 174.600 -0.135 0.000 1.161 124 S CA -0.666 57.541 58.200 0.013 0.000 0.969 124 S CB 0.299 63.471 63.200 -0.048 0.000 1.059 124 S HN 0.498 nan 8.310 nan 0.000 0.482 125 F N 2.212 122.199 119.950 0.062 0.000 2.565 125 F HA 0.736 5.263 4.527 -0.000 0.000 0.313 125 F C 0.310 176.138 175.800 0.047 0.000 1.091 125 F CA -0.631 57.408 58.000 0.066 0.000 0.915 125 F CB 2.107 41.162 39.000 0.091 0.000 1.208 125 F HN 0.688 nan 8.300 nan 0.000 0.453 126 A N 2.704 125.655 122.820 0.217 0.000 2.290 126 A HA 0.705 5.025 4.320 -0.000 0.000 0.310 126 A C -0.998 176.670 177.584 0.140 0.000 1.202 126 A CA -0.604 51.512 52.037 0.132 0.000 0.837 126 A CB 0.697 19.739 19.000 0.070 0.000 1.139 126 A HN 0.523 nan 8.150 nan 0.000 0.509 127 V N 3.985 123.955 119.914 0.093 0.000 2.461 127 V HA 0.431 4.551 4.120 -0.000 0.000 0.275 127 V C 0.444 176.560 176.094 0.037 0.000 1.047 127 V CA -0.237 62.099 62.300 0.060 0.000 0.955 127 V CB 0.897 32.742 31.823 0.037 0.000 0.988 127 V HN 0.855 nan 8.190 nan 0.000 0.471 128 R N 4.045 124.563 120.500 0.031 0.000 2.514 128 R HA 0.365 4.705 4.340 -0.000 0.000 0.296 128 R C -0.827 175.477 176.300 0.007 0.000 1.012 128 R CA -0.769 55.342 56.100 0.019 0.000 0.897 128 R CB 1.750 32.066 30.300 0.027 0.000 1.184 128 R HN 0.708 nan 8.270 nan 0.000 0.440 129 K N 3.650 124.047 120.400 -0.006 0.000 2.268 129 K HA 0.240 4.560 4.320 -0.000 0.000 0.276 129 K C -0.439 176.158 176.600 -0.005 0.000 1.080 129 K CA -0.450 55.827 56.287 -0.017 0.000 0.910 129 K CB 0.623 33.105 32.500 -0.030 0.000 1.163 129 K HN 0.209 nan 8.250 nan 0.000 0.465 130 R N 3.563 124.067 120.500 0.006 0.000 2.575 130 R HA 0.209 4.549 4.340 -0.000 0.000 0.281 130 R C 0.508 176.816 176.300 0.014 0.000 1.272 130 R CA 0.527 56.634 56.100 0.010 0.000 1.417 130 R CB 0.146 30.455 30.300 0.015 0.000 1.121 130 R HN 0.937 nan 8.270 nan 0.000 0.583 131 A N 3.022 125.846 122.820 0.005 0.000 1.520 131 A HA -0.439 3.881 4.320 -0.000 0.000 0.366 131 A C 1.172 178.763 177.584 0.012 0.000 1.703 131 A CA 2.411 54.452 52.037 0.005 0.000 1.083 131 A CB -1.151 17.852 19.000 0.006 0.000 1.474 131 A HN 0.649 nan 8.150 nan 0.000 0.718 132 N N 1.890 120.603 118.700 0.021 0.000 2.461 132 N HA 0.306 5.046 4.740 -0.000 0.000 0.188 132 N C 0.109 175.655 175.510 0.060 0.000 1.134 132 N CA 1.448 54.517 53.050 0.030 0.000 0.878 132 N CB -0.028 38.474 38.487 0.025 0.000 0.972 132 N HN 0.983 nan 8.380 nan 0.000 0.456 133 D N -1.601 118.842 120.400 0.071 0.000 3.010 133 D HA 0.214 4.854 4.640 -0.000 0.000 0.353 133 D C -1.192 175.137 176.300 0.047 0.000 1.415 133 D CA -0.645 53.440 54.000 0.142 0.000 0.864 133 D CB 0.514 41.478 40.800 0.273 0.000 1.445 133 D HN -0.156 nan 8.370 nan 0.000 0.516 134 I N 0.340 120.923 120.570 0.022 0.000 2.433 134 I HA 0.670 4.840 4.170 -0.000 0.000 0.292 134 I C -0.030 176.164 176.117 0.130 0.000 1.001 134 I CA -1.053 60.227 61.300 -0.035 0.000 1.119 134 I CB 1.770 39.610 38.000 -0.266 0.000 1.289 134 I HN 0.629 nan 8.210 nan 0.000 0.438 135 A N 7.389 130.258 122.820 0.082 0.000 2.304 135 A HA 0.848 5.168 4.320 -0.000 0.000 0.301 135 A C -0.742 176.906 177.584 0.107 0.000 1.132 135 A CA -0.411 51.684 52.037 0.097 0.000 0.819 135 A CB 0.693 19.728 19.000 0.058 0.000 1.094 135 A HN 0.701 nan 8.150 nan 0.000 0.492 136 L N 1.930 123.247 121.223 0.157 0.000 2.376 136 L HA 0.457 4.797 4.340 -0.000 0.000 0.275 136 L C -0.071 177.049 176.870 0.417 0.000 0.987 136 L CA -0.401 54.572 54.840 0.221 0.000 0.828 136 L CB 1.882 43.949 42.059 0.013 0.000 1.249 136 L HN 0.765 nan 8.230 nan 0.000 0.409 137 K N 3.164 123.802 120.400 0.397 0.000 2.339 137 K HA 0.316 4.636 4.320 -0.000 0.000 0.264 137 K C -0.600 176.142 176.600 0.236 0.000 0.986 137 K CA -0.493 55.976 56.287 0.303 0.000 0.866 137 K CB 1.645 34.218 32.500 0.121 0.000 1.103 137 K HN 0.691 nan 8.250 nan 0.000 0.441 138 C N 4.691 124.063 119.300 0.121 0.000 2.657 138 C HA 0.058 4.518 4.460 -0.000 0.000 0.420 138 C C 1.927 176.771 174.990 -0.243 0.000 1.323 138 C CA 0.078 58.865 59.018 -0.385 0.000 1.894 138 C CB -0.080 27.505 27.740 -0.259 0.000 2.681 138 C HN 1.128 nan 8.230 nan 0.000 0.613 139 K N 2.678 122.853 120.400 -0.375 0.000 2.063 139 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 139 K C 1.081 177.369 176.600 -0.521 0.000 1.048 139 K CA 2.256 58.275 56.287 -0.448 0.000 0.928 139 K CB -0.182 31.931 32.500 -0.645 0.000 0.713 139 K HN 0.886 nan 8.250 nan 0.000 0.442 140 Y N -0.122 120.088 120.300 -0.150 0.000 2.159 140 Y HA -0.152 4.398 4.550 -0.000 0.000 0.285 140 Y C 2.707 178.565 175.900 -0.069 0.000 1.106 140 Y CA 1.171 59.207 58.100 -0.107 0.000 1.095 140 Y CB -0.681 37.700 38.460 -0.132 0.000 1.015 140 Y HN 0.345 nan 8.280 nan 0.000 0.491 141 C N -0.560 118.805 119.300 0.109 0.000 2.594 141 C HA 0.245 4.705 4.460 -0.000 0.000 0.265 141 C C 0.984 176.010 174.990 0.060 0.000 1.351 141 C CA 0.048 59.115 59.018 0.082 0.000 1.744 141 C CB -1.024 26.776 27.740 0.100 0.000 1.890 141 C HN 0.699 nan 8.230 nan 0.000 0.551 142 E N -0.441 119.778 120.200 0.032 0.000 3.496 142 E HA -0.167 4.183 4.350 -0.000 0.000 0.300 142 E C -0.544 176.073 176.600 0.028 0.000 0.877 142 E CA 0.754 57.161 56.400 0.011 0.000 1.050 142 E CB -0.796 28.899 29.700 -0.008 0.000 1.532 142 E HN 0.667 nan 8.360 nan 0.000 0.447 143 K N 1.365 121.815 120.400 0.083 0.000 2.218 143 K HA 0.280 4.600 4.320 -0.000 0.000 0.276 143 K C 0.094 176.602 176.600 -0.153 0.000 1.022 143 K CA 0.032 56.303 56.287 -0.027 0.000 0.946 143 K CB 1.075 33.621 32.500 0.077 0.000 1.000 143 K HN 0.139 nan 8.250 nan 0.000 0.468 144 E N 1.555 121.537 120.200 -0.364 0.000 2.231 144 E HA 0.406 4.756 4.350 -0.000 0.000 0.277 144 E C -1.199 174.978 176.600 -0.704 0.000 0.999 144 E CA -0.426 55.803 56.400 -0.286 0.000 0.827 144 E CB 0.609 30.223 29.700 -0.144 0.000 1.101 144 E HN 0.262 nan 8.360 nan 0.000 0.393 145 F N 1.256 121.265 119.950 0.099 0.000 2.588 145 F HA 0.264 4.791 4.527 -0.000 0.000 0.310 145 F C 0.157 175.975 175.800 0.031 0.000 1.082 145 F CA -0.989 57.046 58.000 0.058 0.000 0.929 145 F CB 2.071 41.105 39.000 0.056 0.000 1.254 145 F HN 0.262 nan 8.300 nan 0.000 0.455 146 S N 2.006 117.803 115.700 0.162 0.000 2.533 146 S HA 0.013 4.483 4.470 -0.000 0.000 0.282 146 S C 1.513 176.135 174.600 0.036 0.000 1.304 146 S CA -0.483 57.763 58.200 0.076 0.000 1.063 146 S CB 0.087 63.285 63.200 -0.004 0.000 0.881 146 S HN 0.789 nan 8.310 nan 0.000 0.493 147 H N 4.776 123.849 119.070 0.005 0.000 2.492 147 H HA -0.121 4.435 4.556 -0.000 0.000 0.296 147 H C 1.180 176.480 175.328 -0.047 0.000 1.095 147 H CA 1.848 57.864 56.048 -0.052 0.000 1.281 147 H CB -0.625 29.087 29.762 -0.082 0.000 1.374 147 H HN 0.585 nan 8.280 nan 0.000 0.545 148 N N 1.080 119.421 118.700 -0.599 0.000 2.069 148 N HA -0.113 4.627 4.740 -0.000 0.000 0.191 148 N C 2.253 177.671 175.510 -0.154 0.000 1.031 148 N CA 1.494 54.323 53.050 -0.368 0.000 0.852 148 N CB -0.683 37.620 38.487 -0.307 0.000 1.018 148 N HN 0.236 nan 8.380 nan 0.000 0.423 149 V N 0.510 120.374 119.914 -0.083 0.000 2.515 149 V HA -0.110 4.010 4.120 -0.000 0.000 0.250 149 V C 2.083 178.128 176.094 -0.083 0.000 1.058 149 V CA 1.029 63.312 62.300 -0.029 0.000 1.064 149 V CB -0.342 31.538 31.823 0.094 0.000 0.675 149 V HN 0.120 nan 8.190 nan 0.000 0.461 150 V N -0.635 119.215 119.914 -0.107 0.000 2.871 150 V HA -0.042 4.078 4.120 -0.000 0.000 0.256 150 V C 1.860 177.887 176.094 -0.111 0.000 1.082 150 V CA 1.213 63.405 62.300 -0.181 0.000 1.105 150 V CB -0.375 31.259 31.823 -0.315 0.000 0.713 150 V HN 0.448 nan 8.190 nan 0.000 0.473 151 L N -0.104 121.076 121.223 -0.071 0.000 2.585 151 L HA 0.290 4.630 4.340 -0.000 0.000 0.226 151 L C 2.469 179.331 176.870 -0.013 0.000 1.113 151 L CA 0.615 55.444 54.840 -0.017 0.000 0.876 151 L CB -0.398 41.662 42.059 0.000 0.000 1.072 151 L HN 0.260 nan 8.230 nan 0.000 0.468 152 A N 1.238 124.037 122.820 -0.036 0.000 1.933 152 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 152 A C 0.865 178.437 177.584 -0.020 0.000 1.175 152 A CA 1.252 53.274 52.037 -0.026 0.000 0.628 152 A CB -0.643 18.338 19.000 -0.032 0.000 0.814 152 A HN 0.808 nan 8.150 nan 0.000 0.444 153 N N 0.000 118.681 118.700 -0.031 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.033 53.050 -0.028 0.000 0.885 153 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667