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 1jy0_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSVKRG PRTHYGQKAI LFLPLPV 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.824 175.800 0.040 0.000 0.967 1 F CA 0.000 58.024 58.000 0.040 0.000 1.383 1 F CB 0.000 39.017 39.000 0.028 0.000 1.145 2 N N 3.218 121.914 118.700 -0.006 0.000 2.430 2 N HA 0.447 5.187 4.740 0.000 0.000 0.265 2 N C -0.507 174.917 175.510 -0.144 0.000 1.100 2 N CA 0.142 53.164 53.050 -0.046 0.000 0.961 2 N CB 1.513 40.009 38.487 0.015 0.000 1.075 2 N HN 0.284 nan 8.380 nan 0.000 0.478 3 L N 3.324 124.434 121.223 -0.188 0.000 2.344 3 L HA 0.550 4.890 4.340 0.000 0.000 0.272 3 L C -2.026 174.780 176.870 -0.105 0.000 1.035 3 L CA -1.971 52.749 54.840 -0.200 0.000 0.807 3 L CB 1.145 43.040 42.059 -0.274 0.000 1.237 3 L HN 0.223 nan 8.230 nan 0.000 0.442 4 P HA 0.221 nan 4.420 nan 0.000 0.277 4 P C -2.117 175.142 177.300 -0.068 0.000 1.240 4 P CA -1.312 61.751 63.100 -0.061 0.000 0.798 4 P CB 0.056 31.732 31.700 -0.040 0.000 0.979 5 P HA 0.011 nan 4.420 nan 0.000 0.222 5 P C 0.920 178.171 177.300 -0.081 0.000 1.153 5 P CA 0.755 63.819 63.100 -0.061 0.000 0.798 5 P CB -0.164 31.510 31.700 -0.044 0.000 0.796 6 G N 0.885 109.636 108.800 -0.082 0.000 2.716 6 G HA2 0.250 4.210 3.960 0.000 0.000 0.251 6 G HA3 0.250 4.210 3.960 0.000 0.000 0.251 6 G C -0.039 174.722 174.900 -0.231 0.000 1.224 6 G CA -0.230 44.808 45.100 -0.104 0.000 0.891 6 G HN 0.425 nan 8.290 nan 0.000 0.561 7 N N -3.164 115.377 118.700 -0.265 0.000 2.761 7 N HA 0.455 5.195 4.740 0.000 0.000 0.283 7 N C -0.753 174.499 175.510 -0.430 0.000 1.377 7 N CA -0.921 51.841 53.050 -0.480 0.000 0.791 7 N CB 0.926 39.261 38.487 -0.253 0.000 1.540 7 N HN 0.352 nan 8.380 nan 0.000 0.539 8 Y N -1.135 119.191 120.300 0.044 0.000 2.555 8 Y HA 0.454 5.004 4.550 0.000 0.000 0.259 8 Y C 1.168 177.091 175.900 0.039 0.000 1.179 8 Y CA -0.702 57.428 58.100 0.049 0.000 1.230 8 Y CB -0.065 38.434 38.460 0.065 0.000 1.146 8 Y HN 0.448 nan 8.280 nan 0.000 0.526 9 K N 1.192 121.648 120.400 0.093 0.000 2.113 9 K HA -0.141 4.179 4.320 0.000 0.000 0.208 9 K C 1.213 177.855 176.600 0.070 0.000 1.047 9 K CA 1.796 58.125 56.287 0.070 0.000 0.928 9 K CB -0.114 32.403 32.500 0.029 0.000 0.716 9 K HN 0.302 nan 8.250 nan 0.000 0.446 10 K N 1.357 121.799 120.400 0.070 0.000 2.400 10 K HA 0.378 4.699 4.320 0.000 0.000 0.246 10 K C -2.940 173.700 176.600 0.067 0.000 0.995 10 K CA -2.063 54.257 56.287 0.055 0.000 0.840 10 K CB 0.607 33.126 32.500 0.033 0.000 1.293 10 K HN -0.228 nan 8.250 nan 0.000 0.445 11 P HA 0.535 nan 4.420 nan 0.000 0.272 11 P C -0.384 176.938 177.300 0.036 0.000 1.240 11 P CA -0.161 62.959 63.100 0.034 0.000 0.791 11 P CB 0.791 32.494 31.700 0.005 0.000 0.978 12 K N 0.276 120.698 120.400 0.037 0.000 2.533 12 K HA 0.679 4.999 4.320 0.000 0.000 0.284 12 K C -1.279 175.349 176.600 0.047 0.000 1.025 12 K CA -0.748 55.568 56.287 0.050 0.000 0.900 12 K CB 0.583 33.137 32.500 0.089 0.000 1.519 12 K HN 0.455 nan 8.250 nan 0.000 0.432 13 L N 0.994 122.268 121.223 0.086 0.000 2.329 13 L HA 0.620 4.961 4.340 0.000 0.000 0.279 13 L C -0.322 176.716 176.870 0.280 0.000 1.014 13 L CA -1.050 53.879 54.840 0.148 0.000 0.814 13 L CB 1.599 43.715 42.059 0.095 0.000 1.257 13 L HN 0.546 nan 8.230 nan 0.000 0.424 14 L N 3.529 124.937 121.223 0.308 0.000 2.272 14 L HA 0.332 4.672 4.340 0.000 0.000 0.284 14 L C -0.897 176.318 176.870 0.575 0.000 1.045 14 L CA -0.468 54.588 54.840 0.360 0.000 0.842 14 L CB 0.672 42.772 42.059 0.068 0.000 1.224 14 L HN 0.496 nan 8.230 nan 0.000 0.430 15 Y N 3.788 124.331 120.300 0.404 0.000 2.350 15 Y HA 0.233 4.784 4.550 0.000 0.000 0.340 15 Y C 0.032 175.957 175.900 0.041 0.000 1.006 15 Y CA -0.403 57.793 58.100 0.161 0.000 1.166 15 Y CB 1.133 39.625 38.460 0.054 0.000 1.168 15 Y HN 0.574 nan 8.280 nan 0.000 0.502 16 C N 6.759 125.679 119.300 -0.634 0.000 2.325 16 C HA 0.264 4.724 4.460 0.000 0.000 0.347 16 C C 1.572 175.980 174.990 -0.970 0.000 1.263 16 C CA 0.268 58.743 59.018 -0.905 0.000 1.806 16 C CB -0.996 26.244 27.740 -0.834 0.000 2.405 16 C HN 1.080 nan 8.230 nan 0.000 0.537 17 S N 4.636 119.925 115.700 -0.685 0.000 2.399 17 S HA -0.176 4.295 4.470 0.000 0.000 0.231 17 S C 1.769 176.135 174.600 -0.390 0.000 1.022 17 S CA 1.538 59.472 58.200 -0.443 0.000 0.983 17 S CB -0.476 62.554 63.200 -0.284 0.000 0.803 17 S HN 0.885 nan 8.310 nan 0.000 0.480 18 N N 2.841 121.292 118.700 -0.416 0.000 2.027 18 N HA -0.110 4.630 4.740 0.000 0.000 0.200 18 N C 1.523 176.909 175.510 -0.207 0.000 1.042 18 N CA 2.221 55.099 53.050 -0.287 0.000 0.871 18 N CB -1.037 37.285 38.487 -0.276 0.000 1.063 18 N HN 0.584 nan 8.380 nan 0.000 0.438 19 G N -3.273 105.411 108.800 -0.194 0.000 3.274 19 G HA2 0.383 4.343 3.960 0.000 0.000 0.250 19 G HA3 0.383 4.343 3.960 0.000 0.000 0.250 19 G C 0.616 175.220 174.900 -0.494 0.000 1.024 19 G CA 0.427 45.426 45.100 -0.169 0.000 0.840 19 G HN 0.680 nan 8.290 nan 0.000 0.522 20 G N 0.069 108.516 108.800 -0.588 0.000 2.137 20 G HA2 -0.231 3.730 3.960 0.000 0.000 0.237 20 G HA3 -0.231 3.730 3.960 0.000 0.000 0.237 20 G C -0.012 174.368 174.900 -0.867 0.000 1.002 20 G CA 0.191 44.841 45.100 -0.750 0.000 0.702 20 G HN 0.730 nan 8.290 nan 0.000 0.515 21 H N -1.041 117.682 119.070 -0.578 0.000 2.482 21 H HA 0.655 5.211 4.556 0.000 0.000 0.344 21 H C 0.009 175.108 175.328 -0.382 0.000 1.151 21 H CA -0.460 55.364 56.048 -0.374 0.000 1.300 21 H CB 0.655 30.322 29.762 -0.157 0.000 1.494 21 H HN 0.127 nan 8.280 nan 0.000 0.542 22 F N 1.352 121.428 119.950 0.210 0.000 2.404 22 F HA 0.152 4.679 4.527 0.000 0.000 0.345 22 F C 0.126 176.026 175.800 0.167 0.000 1.110 22 F CA -0.931 57.196 58.000 0.211 0.000 1.130 22 F CB 0.584 39.699 39.000 0.192 0.000 1.129 22 F HN 0.299 nan 8.300 nan 0.000 0.500 23 L N 4.729 126.155 121.223 0.338 0.000 2.513 23 L HA 0.175 4.515 4.340 0.000 0.000 0.272 23 L C 0.028 176.974 176.870 0.128 0.000 1.187 23 L CA 0.515 55.463 54.840 0.180 0.000 0.895 23 L CB -0.005 42.081 42.059 0.046 0.000 1.147 23 L HN 0.686 nan 8.230 nan 0.000 0.483 24 R N 5.308 125.859 120.500 0.087 0.000 2.621 24 R HA 0.613 4.953 4.340 0.000 0.000 0.292 24 R C -1.382 174.933 176.300 0.026 0.000 0.969 24 R CA -0.654 55.492 56.100 0.077 0.000 0.887 24 R CB 1.061 31.426 30.300 0.109 0.000 1.180 24 R HN 0.729 nan 8.270 nan 0.000 0.450 25 I N 6.470 127.052 120.570 0.020 0.000 2.405 25 I HA 0.229 4.399 4.170 0.000 0.000 0.280 25 I C -0.140 175.928 176.117 -0.081 0.000 1.027 25 I CA -0.611 60.674 61.300 -0.026 0.000 1.161 25 I CB 1.318 39.292 38.000 -0.042 0.000 1.300 25 I HN 0.445 nan 8.210 nan 0.000 0.463 26 L N 7.589 128.736 121.223 -0.127 0.000 2.464 26 L HA 0.198 4.538 4.340 0.000 0.000 0.264 26 L C -1.124 175.571 176.870 -0.292 0.000 1.199 26 L CA -1.319 53.349 54.840 -0.287 0.000 0.818 26 L CB 0.354 42.312 42.059 -0.167 0.000 1.102 26 L HN 0.318 nan 8.230 nan 0.000 0.473 27 P HA -0.168 nan 4.420 nan 0.000 0.219 27 P C 0.611 177.845 177.300 -0.111 0.000 1.146 27 P CA 1.060 64.019 63.100 -0.234 0.000 0.808 27 P CB -0.074 31.505 31.700 -0.202 0.000 0.779 28 D N -1.337 119.004 120.400 -0.098 0.000 2.363 28 D HA 0.037 4.677 4.640 0.000 0.000 0.226 28 D C 1.410 177.700 176.300 -0.017 0.000 1.020 28 D CA 0.682 54.655 54.000 -0.045 0.000 0.892 28 D CB -1.016 39.762 40.800 -0.037 0.000 0.900 28 D HN 0.250 nan 8.370 nan 0.000 0.531 29 G N -0.742 108.045 108.800 -0.021 0.000 2.176 29 G HA2 -0.260 3.701 3.960 0.000 0.000 0.253 29 G HA3 -0.260 3.701 3.960 0.000 0.000 0.253 29 G C 0.416 175.341 174.900 0.042 0.000 0.979 29 G CA 0.313 45.433 45.100 0.032 0.000 0.641 29 G HN 0.479 nan 8.290 nan 0.000 0.530 30 T N 0.822 115.377 114.554 0.001 0.000 2.919 30 T HA 0.489 4.839 4.350 0.000 0.000 0.302 30 T C 0.380 175.079 174.700 -0.002 0.000 1.031 30 T CA 0.175 62.278 62.100 0.006 0.000 1.127 30 T CB 2.109 70.969 68.868 -0.012 0.000 0.952 30 T HN 0.468 nan 8.240 nan 0.000 0.540 31 V N 4.940 124.861 119.914 0.011 0.000 2.459 31 V HA 0.632 4.752 4.120 0.000 0.000 0.295 31 V C -0.231 175.857 176.094 -0.009 0.000 1.029 31 V CA -0.648 61.650 62.300 -0.002 0.000 0.874 31 V CB 1.717 33.540 31.823 -0.000 0.000 0.985 31 V HN 1.110 nan 8.190 nan 0.000 0.438 32 D N 2.997 123.392 120.400 -0.009 0.000 3.182 32 D HA 0.537 5.177 4.640 0.000 0.000 0.352 32 D C -0.390 175.909 176.300 -0.001 0.000 1.421 32 D CA -0.110 53.876 54.000 -0.023 0.000 0.912 32 D CB 1.422 42.202 40.800 -0.034 0.000 1.461 32 D HN 0.761 nan 8.370 nan 0.000 0.548 33 G N -1.526 107.250 108.800 -0.039 0.000 2.620 33 G HA2 0.560 4.520 3.960 0.000 0.000 0.301 33 G HA3 0.560 4.520 3.960 0.000 0.000 0.301 33 G C -1.393 173.555 174.900 0.080 0.000 1.347 33 G CA -0.418 44.699 45.100 0.028 0.000 0.971 33 G HN 0.537 nan 8.290 nan 0.000 0.488 34 T N -0.554 114.153 114.554 0.256 0.000 2.903 34 T HA 0.448 4.798 4.350 0.000 0.000 0.299 34 T C 0.808 175.751 174.700 0.405 0.000 1.093 34 T CA -0.655 61.630 62.100 0.309 0.000 1.002 34 T CB 1.720 70.725 68.868 0.228 0.000 1.127 34 T HN 0.406 nan 8.240 nan 0.000 0.488 35 R N 0.926 121.614 120.500 0.314 0.000 2.280 35 R HA 0.124 4.464 4.340 0.000 0.000 0.195 35 R C -0.077 176.434 176.300 0.352 0.000 0.935 35 R CA -0.052 56.192 56.100 0.239 0.000 1.033 35 R CB 0.135 30.471 30.300 0.059 0.000 0.964 35 R HN 0.525 nan 8.270 nan 0.000 0.489 36 D N 1.484 122.047 120.400 0.270 0.000 2.348 36 D HA -0.029 4.611 4.640 0.000 0.000 0.259 36 D C 0.803 177.180 176.300 0.128 0.000 1.296 36 D CA 0.213 54.319 54.000 0.176 0.000 0.931 36 D CB 0.525 41.390 40.800 0.108 0.000 1.067 36 D HN -0.071 nan 8.370 nan 0.000 0.503 37 R N 2.035 122.586 120.500 0.085 0.000 2.293 37 R HA -0.113 4.228 4.340 0.000 0.000 0.219 37 R C 1.617 177.812 176.300 -0.174 0.000 1.091 37 R CA 1.163 57.148 56.100 -0.191 0.000 1.004 37 R CB 0.154 30.380 30.300 -0.124 0.000 0.865 37 R HN 0.487 nan 8.270 nan 0.000 0.469 38 S N -0.573 115.084 115.700 -0.072 0.000 2.528 38 S HA -0.056 4.415 4.470 0.000 0.000 0.219 38 S C 0.593 175.144 174.600 -0.081 0.000 0.985 38 S CA -0.237 57.920 58.200 -0.072 0.000 0.914 38 S CB 0.031 63.208 63.200 -0.037 0.000 0.776 38 S HN 0.187 nan 8.310 nan 0.000 0.526 39 D N 1.814 122.177 120.400 -0.062 0.000 2.583 39 D HA -0.050 4.590 4.640 0.000 0.000 0.232 39 D C 0.479 176.699 176.300 -0.134 0.000 1.128 39 D CA 0.382 54.348 54.000 -0.058 0.000 0.859 39 D CB 0.696 41.508 40.800 0.020 0.000 1.169 39 D HN 0.297 nan 8.370 nan 0.000 0.481 40 Q N 2.416 122.072 119.800 -0.241 0.000 2.403 40 Q HA -0.057 4.283 4.340 0.000 0.000 0.203 40 Q C 0.490 176.211 176.000 -0.464 0.000 0.932 40 Q CA 0.640 56.224 55.803 -0.365 0.000 0.945 40 Q CB 0.021 28.512 28.738 -0.412 0.000 1.045 40 Q HN 0.619 nan 8.270 nan 0.000 0.511 41 H N -0.382 118.674 119.070 -0.023 0.000 2.542 41 H HA 0.192 4.748 4.556 0.000 0.000 0.283 41 H C 1.569 176.886 175.328 -0.020 0.000 1.059 41 H CA -0.090 55.945 56.048 -0.022 0.000 1.162 41 H CB 0.269 30.023 29.762 -0.012 0.000 1.539 41 H HN 0.191 nan 8.280 nan 0.000 0.543 42 I N -2.106 118.481 120.570 0.029 0.000 3.956 42 I HA 0.185 4.355 4.170 0.000 0.000 0.333 42 I C -0.385 175.720 176.117 -0.020 0.000 1.302 42 I CA -0.332 60.983 61.300 0.025 0.000 1.122 42 I CB 0.299 38.310 38.000 0.018 0.000 1.013 42 I HN -0.104 nan 8.210 nan 0.000 0.405 43 Q N 3.213 122.986 119.800 -0.045 0.000 2.323 43 Q HA 0.578 4.918 4.340 0.000 0.000 0.257 43 Q C -0.937 175.040 176.000 -0.038 0.000 1.022 43 Q CA 0.518 56.291 55.803 -0.050 0.000 0.919 43 Q CB 1.186 29.885 28.738 -0.064 0.000 1.220 43 Q HN 0.453 nan 8.270 nan 0.000 0.427 44 L N 1.841 123.045 121.223 -0.032 0.000 2.334 44 L HA 0.547 4.887 4.340 0.000 0.000 0.276 44 L C -0.250 176.604 176.870 -0.027 0.000 1.014 44 L CA -1.248 53.564 54.840 -0.046 0.000 0.815 44 L CB 1.655 43.672 42.059 -0.069 0.000 1.268 44 L HN 0.404 nan 8.230 nan 0.000 0.428 45 Q N 2.584 122.360 119.800 -0.039 0.000 2.348 45 Q HA 0.547 4.887 4.340 0.000 0.000 0.265 45 Q C -1.471 174.525 176.000 -0.006 0.000 0.998 45 Q CA -0.338 55.460 55.803 -0.007 0.000 0.831 45 Q CB 1.492 30.223 28.738 -0.012 0.000 1.251 45 Q HN 0.451 nan 8.270 nan 0.000 0.456 46 L N 2.510 123.742 121.223 0.015 0.000 2.357 46 L HA 0.727 5.067 4.340 0.000 0.000 0.273 46 L C -0.259 176.509 176.870 -0.170 0.000 1.080 46 L CA 0.143 54.930 54.840 -0.089 0.000 0.803 46 L CB 1.802 43.791 42.059 -0.118 0.000 1.174 46 L HN 0.865 nan 8.230 nan 0.000 0.443 47 S N 0.806 116.354 115.700 -0.252 0.000 2.541 47 S HA 0.932 5.402 4.470 0.000 0.000 0.271 47 S C -0.788 173.682 174.600 -0.216 0.000 1.133 47 S CA -0.705 57.402 58.200 -0.155 0.000 0.876 47 S CB 1.615 64.874 63.200 0.097 0.000 1.105 47 S HN 0.791 nan 8.310 nan 0.000 0.470 48 A N 0.863 123.618 122.820 -0.107 0.000 2.282 48 A HA 0.839 5.159 4.320 0.000 0.000 0.319 48 A C 0.501 178.128 177.584 0.073 0.000 1.121 48 A CA -0.290 51.731 52.037 -0.027 0.000 0.836 48 A CB 1.034 20.128 19.000 0.157 0.000 1.146 48 A HN 0.971 nan 8.150 nan 0.000 0.494 49 E N 0.177 120.384 120.200 0.012 0.000 3.376 49 E HA 0.359 4.709 4.350 0.000 0.000 0.294 49 E C 0.420 177.047 176.600 0.046 0.000 0.882 49 E CA 0.493 56.913 56.400 0.032 0.000 1.130 49 E CB 0.200 29.838 29.700 -0.102 0.000 2.830 49 E HN 0.571 nan 8.360 nan 0.000 0.562 50 S N -0.136 115.579 115.700 0.026 0.000 2.681 50 S HA 0.380 4.850 4.470 0.000 0.000 0.270 50 S C -0.548 174.114 174.600 0.103 0.000 1.209 50 S CA -0.625 57.612 58.200 0.061 0.000 0.988 50 S CB 1.217 64.446 63.200 0.048 0.000 1.006 50 S HN 0.261 nan 8.310 nan 0.000 0.558 51 V N 1.850 121.853 119.914 0.147 0.000 2.557 51 V HA 0.313 4.433 4.120 0.000 0.000 0.301 51 V C 1.472 177.703 176.094 0.228 0.000 1.026 51 V CA 1.322 63.742 62.300 0.200 0.000 1.137 51 V CB -0.413 31.567 31.823 0.260 0.000 0.917 51 V HN 1.257 nan 8.190 nan 0.000 0.484 52 G N 3.671 112.545 108.800 0.123 0.000 2.179 52 G HA2 -0.212 3.748 3.960 0.000 0.000 0.260 52 G HA3 -0.212 3.748 3.960 0.000 0.000 0.260 52 G C -0.019 174.924 174.900 0.072 0.000 0.977 52 G CA 0.201 45.320 45.100 0.033 0.000 0.641 52 G HN 0.705 nan 8.290 nan 0.000 0.533 53 E N -0.080 120.159 120.200 0.065 0.000 2.171 53 E HA 0.591 4.941 4.350 0.000 0.000 0.271 53 E C 0.120 176.668 176.600 -0.087 0.000 0.916 53 E CA -0.393 55.996 56.400 -0.018 0.000 0.774 53 E CB 2.612 32.272 29.700 -0.067 0.000 1.128 53 E HN 0.800 nan 8.360 nan 0.000 0.403 54 V N 0.062 119.906 119.914 -0.117 0.000 3.130 54 V HA 0.577 4.697 4.120 0.000 0.000 0.310 54 V C -1.483 174.480 176.094 -0.220 0.000 1.158 54 V CA -0.898 61.292 62.300 -0.184 0.000 1.029 54 V CB 1.224 32.971 31.823 -0.126 0.000 1.057 54 V HN 0.532 nan 8.190 nan 0.000 0.436 55 Y N 1.402 121.713 120.300 0.019 0.000 2.446 55 Y HA 0.783 5.333 4.550 0.000 0.000 0.338 55 Y C 0.073 176.015 175.900 0.070 0.000 1.055 55 Y CA -1.014 57.155 58.100 0.115 0.000 1.101 55 Y CB 2.068 40.607 38.460 0.131 0.000 1.221 55 Y HN 0.578 nan 8.280 nan 0.000 0.460 56 I N 3.291 124.018 120.570 0.262 0.000 2.420 56 I HA 0.328 4.498 4.170 0.000 0.000 0.282 56 I C -0.626 175.499 176.117 0.013 0.000 1.019 56 I CA -0.672 60.639 61.300 0.018 0.000 1.130 56 I CB 1.320 39.195 38.000 -0.209 0.000 1.262 56 I HN 0.421 nan 8.210 nan 0.000 0.454 57 K N 4.178 124.529 120.400 -0.082 0.000 2.221 57 K HA 0.418 4.738 4.320 0.000 0.000 0.258 57 K C -0.173 176.302 176.600 -0.209 0.000 0.944 57 K CA -0.464 55.650 56.287 -0.288 0.000 0.823 57 K CB 1.825 34.029 32.500 -0.492 0.000 1.113 57 K HN 0.515 nan 8.250 nan 0.000 0.431 58 S N 2.355 117.924 115.700 -0.219 0.000 2.430 58 S HA -0.008 4.462 4.470 0.000 0.000 0.282 58 S C 1.284 175.814 174.600 -0.117 0.000 1.186 58 S CA -0.089 58.038 58.200 -0.121 0.000 1.060 58 S CB 0.482 63.637 63.200 -0.076 0.000 0.966 58 S HN 0.754 nan 8.310 nan 0.000 0.501 59 T N 2.333 116.840 114.554 -0.080 0.000 2.833 59 T HA -0.134 4.217 4.350 0.000 0.000 0.269 59 T C 1.445 176.116 174.700 -0.049 0.000 1.054 59 T CA 1.418 63.477 62.100 -0.069 0.000 1.135 59 T CB -0.393 68.445 68.868 -0.051 0.000 0.869 59 T HN 0.668 nan 8.240 nan 0.000 0.466 60 E N 1.813 121.999 120.200 -0.022 0.000 2.028 60 E HA -0.095 4.255 4.350 0.000 0.000 0.190 60 E C 2.411 179.026 176.600 0.025 0.000 0.984 60 E CA 2.091 58.496 56.400 0.007 0.000 0.800 60 E CB -0.560 29.160 29.700 0.034 0.000 0.758 60 E HN 0.752 nan 8.360 nan 0.000 0.448 61 T N -4.189 110.382 114.554 0.028 0.000 3.040 61 T HA 0.277 4.627 4.350 0.000 0.000 0.252 61 T C 1.610 176.279 174.700 -0.053 0.000 1.064 61 T CA 0.713 62.813 62.100 0.000 0.000 1.110 61 T CB 0.251 69.117 68.868 -0.004 0.000 0.921 61 T HN 0.390 nan 8.240 nan 0.000 0.480 62 G N 1.123 109.856 108.800 -0.112 0.000 2.176 62 G HA2 -0.239 3.721 3.960 0.000 0.000 0.253 62 G HA3 -0.239 3.721 3.960 0.000 0.000 0.253 62 G C -0.099 174.633 174.900 -0.279 0.000 0.979 62 G CA 0.147 45.136 45.100 -0.186 0.000 0.641 62 G HN 0.706 nan 8.290 nan 0.000 0.530 63 Q N -0.749 118.931 119.800 -0.200 0.000 2.354 63 Q HA 0.582 4.922 4.340 0.000 0.000 0.244 63 Q C -0.516 175.307 176.000 -0.295 0.000 0.969 63 Q CA -0.252 55.465 55.803 -0.144 0.000 0.885 63 Q CB 0.702 29.412 28.738 -0.046 0.000 1.241 63 Q HN 0.420 nan 8.270 nan 0.000 0.461 64 Y N 0.419 120.699 120.300 -0.034 0.000 2.387 64 Y HA 0.292 4.842 4.550 0.000 0.000 0.336 64 Y C -0.154 175.714 175.900 -0.053 0.000 1.067 64 Y CA -0.983 57.102 58.100 -0.025 0.000 1.114 64 Y CB 0.920 39.378 38.460 -0.003 0.000 1.208 64 Y HN 0.488 nan 8.280 nan 0.000 0.458 65 L N 3.032 124.324 121.223 0.115 0.000 2.453 65 L HA 0.583 4.923 4.340 0.000 0.000 0.272 65 L C -0.260 176.694 176.870 0.140 0.000 1.182 65 L CA 0.321 55.177 54.840 0.026 0.000 0.858 65 L CB -0.109 41.886 42.059 -0.108 0.000 1.120 65 L HN 0.738 nan 8.230 nan 0.000 0.474 66 A N 6.258 129.030 122.820 -0.081 0.000 2.539 66 A HA 0.727 5.048 4.320 0.000 0.000 0.296 66 A C -1.164 176.395 177.584 -0.042 0.000 1.073 66 A CA -0.677 51.254 52.037 -0.176 0.000 0.700 66 A CB 1.433 19.938 19.000 -0.824 0.000 1.296 66 A HN 0.763 nan 8.150 nan 0.000 0.405 67 M N 2.523 122.220 119.600 0.162 0.000 2.197 67 M HA 0.410 4.890 4.480 0.000 0.000 0.301 67 M C -1.103 175.422 176.300 0.374 0.000 0.987 67 M CA -0.599 54.880 55.300 0.298 0.000 0.921 67 M CB 1.195 34.020 32.600 0.374 0.000 1.569 67 M HN 0.950 nan 8.290 nan 0.000 0.431 68 D N 2.245 122.890 120.400 0.408 0.000 2.433 68 D HA 0.161 4.801 4.640 0.000 0.000 0.255 68 D C 1.043 177.490 176.300 0.244 0.000 1.226 68 D CA -0.021 54.188 54.000 0.347 0.000 1.015 68 D CB 0.348 41.270 40.800 0.203 0.000 1.091 68 D HN 0.686 nan 8.370 nan 0.000 0.527 69 T N -3.931 110.764 114.554 0.235 0.000 3.025 69 T HA -0.115 4.235 4.350 0.000 0.000 0.270 69 T C 0.689 175.500 174.700 0.185 0.000 1.126 69 T CA 0.803 63.035 62.100 0.221 0.000 1.105 69 T CB -0.270 68.739 68.868 0.235 0.000 0.884 69 T HN 0.375 nan 8.240 nan 0.000 0.522 70 D N 0.859 121.288 120.400 0.048 0.000 2.349 70 D HA 0.238 4.878 4.640 0.000 0.000 0.214 70 D C 1.570 177.609 176.300 -0.436 0.000 1.063 70 D CA 0.658 54.609 54.000 -0.082 0.000 0.847 70 D CB 0.300 41.066 40.800 -0.056 0.000 0.933 70 D HN 0.609 nan 8.370 nan 0.000 0.513 71 G N 1.283 109.780 108.800 -0.505 0.000 2.143 71 G HA2 -0.270 3.690 3.960 0.000 0.000 0.249 71 G HA3 -0.270 3.690 3.960 0.000 0.000 0.249 71 G C 0.227 174.941 174.900 -0.310 0.000 0.981 71 G CA -0.081 44.547 45.100 -0.788 0.000 0.665 71 G HN 0.282 nan 8.290 nan 0.000 0.528 72 L N 0.448 121.601 121.223 -0.117 0.000 2.334 72 L HA 0.626 4.966 4.340 0.000 0.000 0.277 72 L C 1.039 177.992 176.870 0.139 0.000 1.075 72 L CA -1.001 53.834 54.840 -0.010 0.000 0.804 72 L CB 1.231 43.284 42.059 -0.011 0.000 1.174 72 L HN 0.029 nan 8.230 nan 0.000 0.438 73 L N 3.232 124.525 121.223 0.117 0.000 2.375 73 L HA 0.461 4.802 4.340 0.000 0.000 0.271 73 L C -0.762 176.245 176.870 0.228 0.000 1.107 73 L CA -0.515 54.412 54.840 0.144 0.000 0.806 73 L CB 0.861 42.948 42.059 0.047 0.000 1.146 73 L HN 0.533 nan 8.230 nan 0.000 0.447 74 Y N -0.202 120.132 120.300 0.057 0.000 2.656 74 Y HA 0.679 5.229 4.550 0.000 0.000 0.334 74 Y C -0.319 175.616 175.900 0.058 0.000 1.179 74 Y CA -1.455 56.670 58.100 0.041 0.000 1.050 74 Y CB 1.028 39.511 38.460 0.038 0.000 1.308 74 Y HN 0.484 nan 8.280 nan 0.000 0.456 75 G N 1.232 110.103 108.800 0.117 0.000 2.333 75 G HA2 0.434 4.394 3.960 0.000 0.000 0.290 75 G HA3 0.434 4.394 3.960 0.000 0.000 0.290 75 G C -0.875 174.099 174.900 0.123 0.000 1.150 75 G CA -0.285 44.833 45.100 0.030 0.000 0.895 75 G HN 0.782 nan 8.290 nan 0.000 0.444 76 S N 1.571 117.290 115.700 0.031 0.000 2.525 76 S HA 0.250 4.720 4.470 0.000 0.000 0.290 76 S C 1.149 175.858 174.600 0.182 0.000 1.152 76 S CA -0.669 57.623 58.200 0.153 0.000 1.072 76 S CB 1.558 64.793 63.200 0.058 0.000 1.027 76 S HN 0.500 nan 8.310 nan 0.000 0.500 77 Q N 1.671 121.573 119.800 0.171 0.000 2.224 77 Q HA 0.033 4.373 4.340 0.000 0.000 0.203 77 Q C 0.961 177.062 176.000 0.168 0.000 0.970 77 Q CA 1.159 57.046 55.803 0.139 0.000 0.865 77 Q CB -0.474 28.322 28.738 0.098 0.000 0.922 77 Q HN 0.901 nan 8.270 nan 0.000 0.445 78 T N -2.111 112.519 114.554 0.126 0.000 2.907 78 T HA 0.483 4.833 4.350 0.000 0.000 0.292 78 T C -2.809 171.755 174.700 -0.226 0.000 1.043 78 T CA -2.258 59.835 62.100 -0.011 0.000 1.003 78 T CB 2.779 71.623 68.868 -0.039 0.000 1.084 78 T HN -0.187 nan 8.240 nan 0.000 0.483 79 P HA 0.235 nan 4.420 nan 0.000 0.219 79 P C -0.713 176.345 177.300 -0.402 0.000 1.832 79 P CA -0.366 62.128 63.100 -1.010 0.000 1.014 79 P CB -0.798 29.840 31.700 -1.771 0.000 1.939 80 N N -0.221 118.386 118.700 -0.154 0.000 2.495 80 N HA 0.050 4.791 4.740 0.000 0.000 0.294 80 N C 1.289 176.810 175.510 0.019 0.000 1.276 80 N CA -0.776 52.248 53.050 -0.044 0.000 0.973 80 N CB 0.159 38.633 38.487 -0.022 0.000 1.143 80 N HN 0.079 nan 8.380 nan 0.000 0.589 81 E N -1.078 119.117 120.200 -0.008 0.000 2.219 81 E HA -0.267 4.083 4.350 0.000 0.000 0.198 81 E C 0.750 177.292 176.600 -0.097 0.000 0.998 81 E CA 1.398 57.768 56.400 -0.050 0.000 0.818 81 E CB -0.437 29.226 29.700 -0.062 0.000 0.741 81 E HN 0.682 nan 8.360 nan 0.000 0.477 82 E N -0.220 119.952 120.200 -0.047 0.000 2.482 82 E HA -0.033 4.317 4.350 0.000 0.000 0.196 82 E C 1.164 177.664 176.600 -0.167 0.000 1.047 82 E CA 0.566 56.934 56.400 -0.053 0.000 0.869 82 E CB 0.119 29.878 29.700 0.099 0.000 0.836 82 E HN 0.411 nan 8.360 nan 0.000 0.520 83 C N 0.591 119.820 119.300 -0.118 0.000 2.791 83 C HA 0.250 4.710 4.460 0.000 0.000 0.270 83 C C 0.997 175.873 174.990 -0.191 0.000 1.257 83 C CA -0.539 58.465 59.018 -0.023 0.000 1.699 83 C CB -0.509 27.342 27.740 0.186 0.000 1.904 83 C HN 0.256 nan 8.230 nan 0.000 0.603 84 L N 1.668 122.622 121.223 -0.448 0.000 2.290 84 L HA 0.430 4.770 4.340 0.000 0.000 0.284 84 L C -0.800 175.655 176.870 -0.692 0.000 1.078 84 L CA 0.242 54.748 54.840 -0.555 0.000 0.815 84 L CB 0.557 42.351 42.059 -0.442 0.000 1.162 84 L HN 0.177 nan 8.230 nan 0.000 0.435 85 F N 3.275 123.148 119.950 -0.129 0.000 2.546 85 F HA 0.455 4.983 4.527 0.000 0.000 0.320 85 F C -0.065 175.737 175.800 0.003 0.000 1.076 85 F CA -0.754 57.241 58.000 -0.008 0.000 0.928 85 F CB 1.594 40.657 39.000 0.105 0.000 1.189 85 F HN 0.147 nan 8.300 nan 0.000 0.465 86 L N 2.252 123.588 121.223 0.188 0.000 2.268 86 L HA 0.310 4.650 4.340 0.000 0.000 0.289 86 L C 0.068 176.974 176.870 0.060 0.000 1.064 86 L CA -0.254 54.643 54.840 0.095 0.000 0.824 86 L CB 0.655 42.748 42.059 0.056 0.000 1.202 86 L HN 0.651 nan 8.230 nan 0.000 0.433 87 E N 5.215 125.424 120.200 0.015 0.000 2.152 87 E HA 0.264 4.614 4.350 0.000 0.000 0.285 87 E C -0.754 175.740 176.600 -0.176 0.000 1.043 87 E CA -0.623 55.657 56.400 -0.199 0.000 0.839 87 E CB 0.644 30.335 29.700 -0.015 0.000 1.069 87 E HN 0.436 nan 8.360 nan 0.000 0.399 88 R N 3.283 123.658 120.500 -0.208 0.000 2.795 88 R HA 0.367 4.707 4.340 0.000 0.000 0.275 88 R C -0.725 175.542 176.300 -0.055 0.000 0.981 88 R CA -1.183 54.860 56.100 -0.095 0.000 0.917 88 R CB 1.116 31.429 30.300 0.021 0.000 1.202 88 R HN 0.528 nan 8.270 nan 0.000 0.469 89 L N 1.394 122.603 121.223 -0.024 0.000 2.397 89 L HA 0.276 4.616 4.340 0.000 0.000 0.271 89 L C -0.300 176.625 176.870 0.093 0.000 1.148 89 L CA 0.405 55.257 54.840 0.019 0.000 0.825 89 L CB 0.525 42.584 42.059 0.001 0.000 1.117 89 L HN 0.538 nan 8.230 nan 0.000 0.456 90 E N 2.834 123.122 120.200 0.148 0.000 2.292 90 E HA 0.328 4.678 4.350 0.000 0.000 0.272 90 E C -0.732 176.027 176.600 0.265 0.000 0.881 90 E CA -0.281 56.245 56.400 0.210 0.000 0.754 90 E CB 1.133 30.969 29.700 0.226 0.000 1.201 90 E HN 0.603 nan 8.360 nan 0.000 0.425 91 E N 2.760 123.089 120.200 0.215 0.000 2.586 91 E HA -0.336 4.014 4.350 0.000 0.000 0.259 91 E C -0.615 176.088 176.600 0.171 0.000 1.107 91 E CA 0.769 57.295 56.400 0.209 0.000 0.754 91 E CB -1.579 28.302 29.700 0.301 0.000 1.335 91 E HN 0.813 nan 8.360 nan 0.000 0.411 92 N N -2.181 116.596 118.700 0.128 0.000 2.708 92 N HA -0.284 4.456 4.740 0.000 0.000 0.251 92 N C 0.345 175.924 175.510 0.115 0.000 1.123 92 N CA 1.663 54.767 53.050 0.090 0.000 0.739 92 N CB -0.819 37.705 38.487 0.062 0.000 1.113 92 N HN 0.687 nan 8.380 nan 0.000 0.561 93 H N -2.905 116.137 119.070 -0.048 0.000 2.040 93 H HA 0.221 4.777 4.556 0.000 0.000 0.152 93 H C -0.186 175.014 175.328 -0.214 0.000 0.955 93 H CA 0.128 56.058 56.048 -0.198 0.000 0.849 93 H CB 0.191 29.714 29.762 -0.399 0.000 0.800 93 H HN 0.140 nan 8.280 nan 0.000 0.375 94 Y N 0.951 121.225 120.300 -0.042 0.000 2.344 94 Y HA 0.389 4.939 4.550 0.000 0.000 0.330 94 Y C 0.238 176.127 175.900 -0.018 0.000 1.330 94 Y CA -0.535 57.522 58.100 -0.072 0.000 1.479 94 Y CB 0.348 38.840 38.460 0.053 0.000 1.428 94 Y HN 0.185 nan 8.280 nan 0.000 0.544 95 N N -0.449 118.406 118.700 0.259 0.000 2.362 95 N HA 0.432 5.172 4.740 0.000 0.000 0.298 95 N C -1.119 174.460 175.510 0.116 0.000 1.048 95 N CA -0.692 52.417 53.050 0.098 0.000 0.858 95 N CB 1.665 40.217 38.487 0.108 0.000 1.218 95 N HN 0.621 nan 8.380 nan 0.000 0.488 96 T N -1.424 113.068 114.554 -0.104 0.000 2.908 96 T HA 0.622 4.972 4.350 0.000 0.000 0.290 96 T C -1.157 173.345 174.700 -0.330 0.000 1.034 96 T CA -0.606 61.520 62.100 0.042 0.000 1.010 96 T CB 0.889 69.903 68.868 0.242 0.000 1.068 96 T HN 0.275 nan 8.240 nan 0.000 0.481 97 Y N 1.035 121.467 120.300 0.220 0.000 2.332 97 Y HA 0.563 5.113 4.550 0.000 0.000 0.326 97 Y C -0.090 175.921 175.900 0.184 0.000 0.978 97 Y CA -1.168 56.996 58.100 0.106 0.000 1.205 97 Y CB 1.275 39.620 38.460 -0.192 0.000 1.131 97 Y HN 0.560 nan 8.280 nan 0.000 0.462 98 I N 2.387 123.086 120.570 0.214 0.000 2.377 98 I HA 0.208 4.378 4.170 0.000 0.000 0.293 98 I C 0.313 176.557 176.117 0.211 0.000 0.987 98 I CA -0.804 60.505 61.300 0.016 0.000 1.185 98 I CB 1.811 39.631 38.000 -0.299 0.000 1.341 98 I HN 0.533 nan 8.210 nan 0.000 0.455 99 S N 6.026 121.855 115.700 0.215 0.000 2.515 99 S HA -0.025 4.445 4.470 0.000 0.000 0.285 99 S C 1.180 175.714 174.600 -0.109 0.000 1.265 99 S CA -0.024 58.189 58.200 0.022 0.000 1.079 99 S CB 0.387 63.721 63.200 0.223 0.000 0.877 99 S HN 0.764 nan 8.310 nan 0.000 0.493 100 K N 4.562 124.814 120.400 -0.246 0.000 2.026 100 K HA -0.138 4.182 4.320 0.000 0.000 0.208 100 K C 2.128 178.598 176.600 -0.217 0.000 1.048 100 K CA 1.568 57.738 56.287 -0.195 0.000 0.929 100 K CB -0.247 32.127 32.500 -0.211 0.000 0.713 100 K HN 0.752 nan 8.250 nan 0.000 0.439 101 K N -0.298 119.930 120.400 -0.287 0.000 2.103 101 K HA -0.159 4.161 4.320 0.000 0.000 0.207 101 K C 0.743 176.994 176.600 -0.582 0.000 1.048 101 K CA 1.378 57.416 56.287 -0.416 0.000 0.930 101 K CB 0.006 32.230 32.500 -0.461 0.000 0.716 101 K HN 0.379 nan 8.250 nan 0.000 0.444 102 H N -0.721 118.257 119.070 -0.154 0.000 2.488 102 H HA 0.239 4.795 4.556 0.000 0.000 0.294 102 H C 1.197 176.357 175.328 -0.280 0.000 1.088 102 H CA 0.361 56.241 56.048 -0.279 0.000 1.086 102 H CB 0.741 30.306 29.762 -0.328 0.000 1.569 102 H HN 0.282 nan 8.280 nan 0.000 0.548 103 A N 1.803 124.536 122.820 -0.146 0.000 1.892 103 A HA -0.231 4.090 4.320 0.000 0.000 0.218 103 A C 2.348 179.855 177.584 -0.129 0.000 1.188 103 A CA 1.888 53.848 52.037 -0.128 0.000 0.631 103 A CB -0.107 18.834 19.000 -0.100 0.000 0.822 103 A HN 0.438 nan 8.150 nan 0.000 0.447 104 E N 0.916 121.034 120.200 -0.138 0.000 2.333 104 E HA -0.189 4.161 4.350 0.000 0.000 0.198 104 E C 1.228 177.743 176.600 -0.142 0.000 1.007 104 E CA 1.533 57.866 56.400 -0.112 0.000 0.845 104 E CB -0.427 29.211 29.700 -0.103 0.000 0.766 104 E HN 0.719 nan 8.360 nan 0.000 0.507 105 K N 0.220 120.457 120.400 -0.271 0.000 2.393 105 K HA 0.077 4.397 4.320 0.000 0.000 0.193 105 K C -0.176 176.328 176.600 -0.161 0.000 1.026 105 K CA 0.235 56.293 56.287 -0.382 0.000 1.064 105 K CB 0.027 31.877 32.500 -1.083 0.000 0.833 105 K HN -0.046 nan 8.250 nan 0.000 0.521 106 N N 0.300 118.937 118.700 -0.105 0.000 2.758 106 N HA -0.142 4.598 4.740 0.000 0.000 0.248 106 N C -1.652 173.932 175.510 0.124 0.000 1.076 106 N CA 0.696 53.714 53.050 -0.055 0.000 0.696 106 N CB -1.377 37.215 38.487 0.175 0.000 0.979 106 N HN 0.257 nan 8.380 nan 0.000 0.550 107 W N 0.699 121.915 121.300 -0.139 0.000 2.332 107 W HA 0.498 5.158 4.660 0.000 0.000 0.306 107 W C 0.368 176.839 176.519 -0.079 0.000 1.149 107 W CA -0.558 56.782 57.345 -0.009 0.000 1.271 107 W CB -0.344 29.138 29.460 0.036 0.000 1.243 107 W HN -0.025 nan 8.180 nan 0.000 0.459 108 F N 1.181 121.266 119.950 0.226 0.000 2.541 108 F HA 0.505 5.032 4.527 0.000 0.000 0.331 108 F C 0.352 176.238 175.800 0.143 0.000 1.057 108 F CA -1.484 56.616 58.000 0.167 0.000 0.975 108 F CB 0.411 39.451 39.000 0.067 0.000 1.246 108 F HN -0.292 nan 8.300 nan 0.000 0.484 109 V N 1.293 121.418 119.914 0.351 0.000 2.508 109 V HA 0.626 4.746 4.120 0.000 0.000 0.281 109 V C 0.325 176.602 176.094 0.305 0.000 1.041 109 V CA 0.022 62.416 62.300 0.157 0.000 1.016 109 V CB 0.503 32.237 31.823 -0.148 0.000 0.984 109 V HN 0.874 nan 8.190 nan 0.000 0.478 110 G N 4.590 113.524 108.800 0.224 0.000 2.733 110 G HA2 0.655 4.615 3.960 0.000 0.000 0.297 110 G HA3 0.655 4.615 3.960 0.000 0.000 0.297 110 G C -1.693 173.265 174.900 0.097 0.000 1.422 110 G CA -0.690 44.527 45.100 0.195 0.000 0.942 110 G HN 0.568 nan 8.290 nan 0.000 0.510 111 L N 1.122 122.348 121.223 0.005 0.000 2.346 111 L HA 0.511 4.851 4.340 0.000 0.000 0.274 111 L C 0.373 177.168 176.870 -0.125 0.000 1.007 111 L CA -0.998 53.805 54.840 -0.061 0.000 0.818 111 L CB 2.349 44.373 42.059 -0.058 0.000 1.284 111 L HN 0.415 nan 8.230 nan 0.000 0.424 112 K N 0.882 121.207 120.400 -0.124 0.000 2.120 112 K HA 0.253 4.573 4.320 0.000 0.000 0.245 112 K C 1.059 177.603 176.600 -0.094 0.000 1.024 112 K CA -0.036 56.183 56.287 -0.114 0.000 0.906 112 K CB 0.612 33.051 32.500 -0.100 0.000 1.051 112 K HN 0.610 nan 8.250 nan 0.000 0.491 113 K N 1.097 121.463 120.400 -0.057 0.000 2.280 113 K HA -0.144 4.176 4.320 0.000 0.000 0.202 113 K C 1.227 177.883 176.600 0.093 0.000 1.047 113 K CA 2.113 58.404 56.287 0.007 0.000 0.942 113 K CB -1.031 31.455 32.500 -0.023 0.000 0.739 113 K HN 0.767 nan 8.250 nan 0.000 0.457 114 N N -1.516 117.174 118.700 -0.017 0.000 2.398 114 N HA 0.176 4.916 4.740 0.000 0.000 0.188 114 N C 1.229 176.589 175.510 -0.251 0.000 1.122 114 N CA 0.846 53.874 53.050 -0.037 0.000 0.866 114 N CB 0.394 38.853 38.487 -0.047 0.000 0.970 114 N HN 0.605 nan 8.380 nan 0.000 0.462 115 G N -0.915 107.524 108.800 -0.602 0.000 2.176 115 G HA2 -0.287 3.673 3.960 0.000 0.000 0.253 115 G HA3 -0.287 3.673 3.960 0.000 0.000 0.253 115 G C 0.015 174.654 174.900 -0.434 0.000 0.979 115 G CA 0.371 44.794 45.100 -1.129 0.000 0.641 115 G HN 0.793 nan 8.290 nan 0.000 0.530 116 S N -0.545 115.001 115.700 -0.257 0.000 2.610 116 S HA 0.677 5.147 4.470 0.000 0.000 0.273 116 S C 0.821 175.352 174.600 -0.115 0.000 1.274 116 S CA 0.034 58.146 58.200 -0.146 0.000 1.023 116 S CB 1.715 64.854 63.200 -0.103 0.000 0.962 116 S HN 0.991 nan 8.310 nan 0.000 0.523 117 V N 3.698 123.567 119.914 -0.076 0.000 2.843 117 V HA 0.205 4.325 4.120 0.000 0.000 0.305 117 V C 0.583 176.642 176.094 -0.057 0.000 1.065 117 V CA 0.152 62.422 62.300 -0.050 0.000 1.116 117 V CB 0.832 32.637 31.823 -0.031 0.000 0.968 117 V HN 0.817 nan 8.190 nan 0.000 0.487 118 K N 4.160 124.531 120.400 -0.048 0.000 2.347 118 K HA 0.470 4.790 4.320 0.000 0.000 0.262 118 K C 0.302 176.857 176.600 -0.075 0.000 1.052 118 K CA -0.417 55.831 56.287 -0.064 0.000 0.946 118 K CB 1.025 33.484 32.500 -0.067 0.000 1.220 118 K HN 0.801 nan 8.250 nan 0.000 0.450 119 R N 1.512 121.945 120.500 -0.112 0.000 2.619 119 R HA -0.021 4.320 4.340 0.000 0.000 0.268 119 R C 1.361 177.495 176.300 -0.276 0.000 0.990 119 R CA 1.068 57.052 56.100 -0.194 0.000 1.092 119 R CB -0.973 29.196 30.300 -0.218 0.000 0.935 119 R HN 0.938 nan 8.270 nan 0.000 0.415 120 G N 2.961 111.484 108.800 -0.461 0.000 2.599 120 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 120 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 120 G C -0.581 173.890 174.900 -0.715 0.000 1.193 120 G CA 1.259 45.960 45.100 -0.665 0.000 0.778 120 G HN 0.693 nan 8.290 nan 0.000 0.589 121 P HA 0.010 nan 4.420 nan 0.000 0.223 121 P C 1.579 178.866 177.300 -0.022 0.000 1.144 121 P CA 2.065 65.021 63.100 -0.241 0.000 0.783 121 P CB -0.170 31.431 31.700 -0.164 0.000 0.771 122 R N -0.161 120.288 120.500 -0.085 0.000 2.334 122 R HA 0.212 4.552 4.340 0.000 0.000 0.216 122 R C 1.233 177.533 176.300 0.001 0.000 0.905 122 R CA 0.892 56.987 56.100 -0.009 0.000 1.064 122 R CB -1.508 28.764 30.300 -0.047 0.000 1.046 122 R HN 0.437 nan 8.270 nan 0.000 0.508 123 T N -1.324 113.247 114.554 0.027 0.000 2.912 123 T HA 0.633 4.984 4.350 0.000 0.000 0.280 123 T C -0.244 174.534 174.700 0.130 0.000 0.989 123 T CA 0.122 62.215 62.100 -0.012 0.000 0.995 123 T CB 1.117 70.052 68.868 0.110 0.000 1.077 123 T HN 0.890 nan 8.240 nan 0.000 0.531 124 H N -2.650 116.426 119.070 0.011 0.000 2.984 124 H HA 0.369 4.925 4.556 0.000 0.000 0.298 124 H C -1.973 173.233 175.328 -0.203 0.000 1.378 124 H CA -1.208 54.882 56.048 0.071 0.000 1.241 124 H CB -0.581 29.268 29.762 0.145 0.000 1.894 124 H HN 0.587 nan 8.280 nan 0.000 0.511 125 Y N 1.056 121.470 120.300 0.190 0.000 2.702 125 Y HA 0.290 4.840 4.550 0.000 0.000 0.336 125 Y C 1.985 177.945 175.900 0.100 0.000 1.235 125 Y CA 2.581 60.703 58.100 0.036 0.000 1.492 125 Y CB 0.525 39.102 38.460 0.195 0.000 1.308 125 Y HN 1.205 nan 8.280 nan 0.000 0.589 126 G N 1.315 110.211 108.800 0.160 0.000 2.213 126 G HA2 -0.224 3.736 3.960 0.000 0.000 0.226 126 G HA3 -0.224 3.736 3.960 0.000 0.000 0.226 126 G C 0.167 175.053 174.900 -0.023 0.000 0.992 126 G CA -0.167 44.995 45.100 0.104 0.000 0.632 126 G HN 0.551 nan 8.290 nan 0.000 0.511 127 Q N -0.060 119.631 119.800 -0.181 0.000 2.382 127 Q HA 0.572 4.913 4.340 0.000 0.000 0.229 127 Q C 1.576 177.417 176.000 -0.265 0.000 1.006 127 Q CA 0.432 56.071 55.803 -0.273 0.000 0.916 127 Q CB 0.749 29.214 28.738 -0.456 0.000 1.235 127 Q HN 0.445 nan 8.270 nan 0.000 0.512 128 K N 0.368 120.618 120.400 -0.251 0.000 2.262 128 K HA 0.143 4.463 4.320 0.000 0.000 0.200 128 K C 1.797 178.186 176.600 -0.353 0.000 1.049 128 K CA 1.108 57.221 56.287 -0.289 0.000 0.979 128 K CB -0.526 31.837 32.500 -0.227 0.000 0.773 128 K HN 0.683 nan 8.250 nan 0.000 0.474 129 A N 1.655 124.289 122.820 -0.310 0.000 2.019 129 A HA 0.013 4.334 4.320 0.000 0.000 0.219 129 A C 2.213 179.602 177.584 -0.325 0.000 1.164 129 A CA 1.563 53.419 52.037 -0.302 0.000 0.644 129 A CB -0.675 18.193 19.000 -0.219 0.000 0.805 129 A HN 0.838 nan 8.150 nan 0.000 0.449 130 I N -3.038 117.347 120.570 -0.308 0.000 3.578 130 I HA 0.242 4.412 4.170 0.000 0.000 0.295 130 I C -0.140 175.912 176.117 -0.108 0.000 1.280 130 I CA -0.090 61.120 61.300 -0.151 0.000 1.347 130 I CB -0.176 37.579 38.000 -0.409 0.000 1.051 130 I HN 0.009 nan 8.210 nan 0.000 0.460 131 L N 2.211 123.192 121.223 -0.404 0.000 2.313 131 L HA 0.406 4.746 4.340 0.000 0.000 0.282 131 L C -0.939 175.613 176.870 -0.531 0.000 1.092 131 L CA -0.055 54.530 54.840 -0.425 0.000 0.831 131 L CB 0.311 41.861 42.059 -0.848 0.000 1.159 131 L HN 0.015 nan 8.230 nan 0.000 0.442 132 F N 3.597 123.591 119.950 0.074 0.000 2.561 132 F HA 0.609 5.136 4.527 0.000 0.000 0.321 132 F C -0.357 175.628 175.800 0.310 0.000 1.065 132 F CA -0.790 57.321 58.000 0.185 0.000 0.934 132 F CB 2.037 41.189 39.000 0.253 0.000 1.215 132 F HN 0.172 nan 8.300 nan 0.000 0.471 133 L N 5.058 126.583 121.223 0.504 0.000 2.376 133 L HA 0.620 4.961 4.340 0.000 0.000 0.275 133 L C -2.600 174.476 176.870 0.343 0.000 0.987 133 L CA -2.250 52.812 54.840 0.371 0.000 0.828 133 L CB 1.764 44.041 42.059 0.363 0.000 1.249 133 L HN 0.197 nan 8.230 nan 0.000 0.409 134 P HA 0.316 nan 4.420 nan 0.000 0.276 134 P C -1.221 176.182 177.300 0.171 0.000 1.230 134 P CA 0.011 63.243 63.100 0.219 0.000 0.776 134 P CB 0.853 32.657 31.700 0.173 0.000 0.888 135 L N 4.033 125.362 121.223 0.176 0.000 2.376 135 L HA 0.545 4.885 4.340 0.000 0.000 0.258 135 L C -2.433 174.484 176.870 0.077 0.000 1.013 135 L CA -2.841 52.074 54.840 0.124 0.000 0.822 135 L CB 2.522 44.675 42.059 0.156 0.000 1.388 135 L HN 0.139 nan 8.230 nan 0.000 0.413 136 P HA 0.100 nan 4.420 nan 0.000 0.271 136 P C -0.285 177.006 177.300 -0.015 0.000 1.216 136 P CA -0.279 62.830 63.100 0.014 0.000 0.776 136 P CB 0.771 32.474 31.700 0.005 0.000 0.881 137 V N 0.000 119.897 119.914 -0.029 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.260 62.300 -0.068 0.000 1.235 137 V CB 0.000 31.788 31.823 -0.058 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556