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 1nzk_1_C DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQFQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLVYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFLG IKKNGSVKRG 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 0.000 175.820 175.800 0.033 0.000 0.967 1 F CA 0.000 58.021 58.000 0.036 0.000 1.383 1 F CB 0.000 39.015 39.000 0.026 0.000 1.145 2 N N 3.241 121.943 118.700 0.004 0.000 2.411 2 N HA 0.476 5.216 4.740 -0.000 0.000 0.259 2 N C -0.569 174.857 175.510 -0.139 0.000 1.103 2 N CA 0.209 53.228 53.050 -0.052 0.000 0.954 2 N CB 1.414 39.895 38.487 -0.010 0.000 1.085 2 N HN 0.304 nan 8.380 nan 0.000 0.485 3 L N 3.284 124.392 121.223 -0.191 0.000 2.330 3 L HA 0.598 4.937 4.340 -0.000 0.000 0.271 3 L C -2.038 174.768 176.870 -0.108 0.000 1.013 3 L CA -1.965 52.756 54.840 -0.199 0.000 0.816 3 L CB 1.392 43.274 42.059 -0.295 0.000 1.287 3 L HN 0.256 nan 8.230 nan 0.000 0.435 4 P HA 0.300 nan 4.420 nan 0.000 0.277 4 P C -2.578 174.685 177.300 -0.061 0.000 1.240 4 P CA -1.468 61.602 63.100 -0.051 0.000 0.798 4 P CB -0.413 31.269 31.700 -0.030 0.000 0.979 5 P HA 0.076 nan 4.420 nan 0.000 0.267 5 P C 0.583 177.816 177.300 -0.111 0.000 1.200 5 P CA 0.212 63.276 63.100 -0.060 0.000 0.772 5 P CB 0.022 31.698 31.700 -0.040 0.000 0.855 6 G N 0.343 109.062 108.800 -0.135 0.000 2.349 6 G HA2 0.275 4.235 3.960 -0.000 0.000 0.232 6 G HA3 0.275 4.235 3.960 -0.000 0.000 0.232 6 G C 0.445 175.142 174.900 -0.338 0.000 1.240 6 G CA 0.189 45.133 45.100 -0.261 0.000 0.870 6 G HN 0.930 nan 8.290 nan 0.000 0.528 7 N N 0.650 118.932 118.700 -0.696 0.000 2.635 7 N HA 0.391 5.131 4.740 -0.000 0.000 0.252 7 N C -0.022 175.220 175.510 -0.447 0.000 1.589 7 N CA -0.393 52.387 53.050 -0.451 0.000 0.828 7 N CB -0.117 38.256 38.487 -0.191 0.000 1.403 7 N HN 0.595 nan 8.380 nan 0.000 0.518 8 Y N -1.086 119.252 120.300 0.062 0.000 2.563 8 Y HA 0.334 4.884 4.550 -0.000 0.000 0.250 8 Y C 2.293 178.225 175.900 0.053 0.000 1.126 8 Y CA 0.324 58.462 58.100 0.064 0.000 1.231 8 Y CB -0.156 38.346 38.460 0.069 0.000 1.288 8 Y HN 0.448 nan 8.280 nan 0.000 0.537 9 K N 1.913 122.385 120.400 0.121 0.000 2.025 9 K HA 0.007 4.327 4.320 -0.000 0.000 0.207 9 K C 0.747 177.393 176.600 0.077 0.000 1.049 9 K CA 1.381 57.722 56.287 0.091 0.000 0.933 9 K CB -0.489 32.041 32.500 0.050 0.000 0.714 9 K HN 0.394 nan 8.250 nan 0.000 0.438 10 K N 0.396 120.834 120.400 0.062 0.000 2.281 10 K HA 0.406 4.726 4.320 -0.000 0.000 0.242 10 K C -2.753 173.888 176.600 0.067 0.000 0.971 10 K CA -2.505 53.812 56.287 0.051 0.000 0.834 10 K CB 1.998 34.515 32.500 0.029 0.000 1.181 10 K HN 0.004 nan 8.250 nan 0.000 0.435 11 P HA 0.094 nan 4.420 nan 0.000 0.272 11 P C -1.000 176.340 177.300 0.067 0.000 1.230 11 P CA -0.207 62.928 63.100 0.058 0.000 0.788 11 P CB 0.632 32.338 31.700 0.010 0.000 0.949 12 K N 0.783 121.247 120.400 0.108 0.000 2.466 12 K HA 0.541 4.861 4.320 -0.000 0.000 0.260 12 K C -0.566 176.143 176.600 0.182 0.000 1.011 12 K CA -0.909 55.455 56.287 0.128 0.000 0.871 12 K CB 1.674 34.265 32.500 0.153 0.000 1.404 12 K HN 0.372 nan 8.250 nan 0.000 0.450 13 L N 2.045 123.383 121.223 0.191 0.000 2.295 13 L HA 0.470 4.810 4.340 -0.000 0.000 0.285 13 L C -0.155 176.950 176.870 0.391 0.000 1.035 13 L CA -0.879 54.125 54.840 0.273 0.000 0.806 13 L CB 0.718 42.883 42.059 0.176 0.000 1.214 13 L HN 0.289 nan 8.230 nan 0.000 0.426 14 L N 4.091 125.581 121.223 0.445 0.000 2.287 14 L HA 0.285 4.625 4.340 -0.000 0.000 0.280 14 L C -0.721 176.525 176.870 0.628 0.000 1.055 14 L CA -0.430 54.645 54.840 0.392 0.000 0.863 14 L CB 0.323 42.364 42.059 -0.030 0.000 1.245 14 L HN 0.464 nan 8.230 nan 0.000 0.432 15 Y N 3.622 124.209 120.300 0.479 0.000 2.365 15 Y HA 0.209 4.758 4.550 -0.000 0.000 0.340 15 Y C 0.059 176.024 175.900 0.108 0.000 1.016 15 Y CA -0.489 57.782 58.100 0.286 0.000 1.196 15 Y CB 1.076 39.656 38.460 0.199 0.000 1.167 15 Y HN 0.551 nan 8.280 nan 0.000 0.509 16 C N 6.458 125.365 119.300 -0.656 0.000 2.303 16 C HA 0.208 4.668 4.460 -0.000 0.000 0.341 16 C C 1.798 176.149 174.990 -1.066 0.000 1.244 16 C CA 0.381 58.809 59.018 -0.985 0.000 1.765 16 C CB -0.888 26.344 27.740 -0.845 0.000 2.379 16 C HN 1.098 nan 8.230 nan 0.000 0.530 17 S N 4.403 119.615 115.700 -0.812 0.000 2.419 17 S HA -0.164 4.306 4.470 -0.000 0.000 0.235 17 S C 1.861 176.208 174.600 -0.422 0.000 1.019 17 S CA 2.213 60.094 58.200 -0.533 0.000 0.982 17 S CB -0.439 62.487 63.200 -0.457 0.000 0.789 17 S HN 0.940 nan 8.310 nan 0.000 0.490 18 N N 1.197 119.631 118.700 -0.443 0.000 2.000 18 N HA -0.064 4.676 4.740 -0.000 0.000 0.198 18 N C 1.478 176.867 175.510 -0.202 0.000 1.057 18 N CA 2.213 55.087 53.050 -0.293 0.000 0.858 18 N CB -0.945 37.370 38.487 -0.286 0.000 1.057 18 N HN 0.432 nan 8.380 nan 0.000 0.423 19 G N -2.812 105.895 108.800 -0.156 0.000 3.324 19 G HA2 0.370 4.330 3.960 -0.000 0.000 0.251 19 G HA3 0.370 4.330 3.960 -0.000 0.000 0.251 19 G C 0.433 175.097 174.900 -0.392 0.000 1.072 19 G CA 0.217 45.253 45.100 -0.107 0.000 0.787 19 G HN 0.681 nan 8.290 nan 0.000 0.537 20 G N 0.443 108.962 108.800 -0.468 0.000 2.298 20 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.287 20 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.287 20 G C -0.201 174.326 174.900 -0.621 0.000 1.075 20 G CA 0.165 44.945 45.100 -0.534 0.000 0.960 20 G HN 0.729 nan 8.290 nan 0.000 0.502 21 H N -1.453 117.304 119.070 -0.522 0.000 2.529 21 H HA 0.676 5.231 4.556 -0.001 0.000 0.348 21 H C -0.168 175.004 175.328 -0.261 0.000 1.152 21 H CA -0.718 55.146 56.048 -0.306 0.000 1.202 21 H CB 0.955 30.632 29.762 -0.142 0.000 1.562 21 H HN 0.151 nan 8.280 nan 0.000 0.515 22 F N 1.757 121.878 119.950 0.285 0.000 2.410 22 F HA 0.165 4.692 4.527 0.001 0.000 0.349 22 F C 0.099 176.068 175.800 0.282 0.000 1.117 22 F CA -0.957 57.225 58.000 0.303 0.000 1.104 22 F CB 0.627 39.792 39.000 0.275 0.000 1.122 22 F HN 0.305 nan 8.300 nan 0.000 0.483 23 L N 4.902 126.400 121.223 0.459 0.000 2.525 23 L HA 0.196 4.536 4.340 -0.000 0.000 0.278 23 L C 0.021 177.156 176.870 0.441 0.000 1.218 23 L CA 0.503 55.522 54.840 0.298 0.000 0.878 23 L CB 0.098 42.149 42.059 -0.013 0.000 1.127 23 L HN 0.780 nan 8.230 nan 0.000 0.492 24 R N 5.543 126.242 120.500 0.331 0.000 2.604 24 R HA 0.588 4.928 4.340 -0.000 0.000 0.281 24 R C -1.769 174.684 176.300 0.256 0.000 1.020 24 R CA -0.675 55.635 56.100 0.351 0.000 0.899 24 R CB 1.090 31.539 30.300 0.249 0.000 1.205 24 R HN 0.746 nan 8.270 nan 0.000 0.450 25 I N 6.192 126.921 120.570 0.264 0.000 2.382 25 I HA 0.259 4.429 4.170 -0.000 0.000 0.285 25 I C -0.040 176.074 176.117 -0.006 0.000 1.007 25 I CA -0.784 60.601 61.300 0.141 0.000 1.142 25 I CB 1.589 39.702 38.000 0.189 0.000 1.289 25 I HN 0.470 nan 8.210 nan 0.000 0.453 26 L N 7.749 128.929 121.223 -0.071 0.000 2.466 26 L HA 0.237 4.577 4.340 -0.000 0.000 0.257 26 L C -1.132 175.607 176.870 -0.218 0.000 1.189 26 L CA -1.361 53.332 54.840 -0.244 0.000 0.813 26 L CB 0.417 42.379 42.059 -0.161 0.000 1.118 26 L HN 0.329 nan 8.230 nan 0.000 0.471 27 P HA -0.191 nan 4.420 nan 0.000 0.217 27 P C 0.520 177.780 177.300 -0.067 0.000 1.148 27 P CA 1.236 64.238 63.100 -0.163 0.000 0.828 27 P CB -0.130 31.485 31.700 -0.141 0.000 0.783 28 D N -1.693 118.672 120.400 -0.059 0.000 2.352 28 D HA 0.075 4.715 4.640 -0.000 0.000 0.232 28 D C 1.337 177.645 176.300 0.014 0.000 1.055 28 D CA 0.537 54.528 54.000 -0.016 0.000 0.891 28 D CB -1.164 39.626 40.800 -0.016 0.000 0.897 28 D HN 0.252 nan 8.370 nan 0.000 0.529 29 G N -0.549 108.262 108.800 0.018 0.000 2.143 29 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.249 29 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.249 29 G C 0.328 175.277 174.900 0.081 0.000 0.981 29 G CA 0.373 45.517 45.100 0.073 0.000 0.665 29 G HN 0.475 nan 8.290 nan 0.000 0.528 30 T N 0.401 114.977 114.554 0.038 0.000 2.897 30 T HA 0.541 4.891 4.350 -0.000 0.000 0.294 30 T C 0.328 175.054 174.700 0.044 0.000 1.004 30 T CA -0.018 62.106 62.100 0.040 0.000 1.106 30 T CB 2.483 71.360 68.868 0.015 0.000 0.949 30 T HN 0.546 nan 8.240 nan 0.000 0.520 31 V N 3.888 123.832 119.914 0.051 0.000 2.680 31 V HA 0.707 4.827 4.120 -0.000 0.000 0.309 31 V C -0.489 175.624 176.094 0.031 0.000 1.052 31 V CA -0.779 61.550 62.300 0.048 0.000 0.908 31 V CB 1.953 33.798 31.823 0.037 0.000 1.001 31 V HN 1.135 nan 8.190 nan 0.000 0.431 32 D N 2.308 122.733 120.400 0.041 0.000 3.182 32 D HA 0.486 5.126 4.640 -0.000 0.000 0.352 32 D C -0.386 175.938 176.300 0.040 0.000 1.421 32 D CA -0.105 53.903 54.000 0.013 0.000 0.912 32 D CB 1.355 42.160 40.800 0.009 0.000 1.461 32 D HN 0.802 nan 8.370 nan 0.000 0.548 33 G N -1.470 107.324 108.800 -0.009 0.000 2.524 33 G HA2 0.557 4.517 3.960 -0.000 0.000 0.310 33 G HA3 0.557 4.517 3.960 -0.000 0.000 0.310 33 G C -1.284 173.728 174.900 0.187 0.000 1.279 33 G CA -0.460 44.679 45.100 0.064 0.000 0.974 33 G HN 0.509 nan 8.290 nan 0.000 0.484 34 T N -0.271 114.479 114.554 0.327 0.000 2.909 34 T HA 0.428 4.777 4.350 -0.000 0.000 0.299 34 T C 0.768 175.678 174.700 0.350 0.000 1.073 34 T CA -0.697 61.604 62.100 0.334 0.000 0.999 34 T CB 1.497 70.522 68.868 0.261 0.000 1.098 34 T HN 0.416 nan 8.240 nan 0.000 0.477 35 R N 1.364 122.002 120.500 0.230 0.000 2.317 35 R HA 0.140 4.480 4.340 -0.000 0.000 0.208 35 R C -0.248 176.242 176.300 0.317 0.000 0.914 35 R CA -0.149 56.039 56.100 0.147 0.000 1.060 35 R CB 0.180 30.466 30.300 -0.022 0.000 1.015 35 R HN 0.500 nan 8.270 nan 0.000 0.498 36 D N 1.147 121.726 120.400 0.298 0.000 2.339 36 D HA 0.024 4.664 4.640 -0.000 0.000 0.241 36 D C 0.693 177.106 176.300 0.189 0.000 1.183 36 D CA -0.040 54.090 54.000 0.216 0.000 0.859 36 D CB 0.799 41.675 40.800 0.126 0.000 1.067 36 D HN -0.131 nan 8.370 nan 0.000 0.484 37 R N 1.956 122.535 120.500 0.131 0.000 2.316 37 R HA -0.048 4.292 4.340 -0.000 0.000 0.202 37 R C 1.347 177.544 176.300 -0.171 0.000 1.029 37 R CA 0.786 56.773 56.100 -0.188 0.000 1.018 37 R CB 0.171 30.398 30.300 -0.122 0.000 0.888 37 R HN 0.442 nan 8.270 nan 0.000 0.471 38 S N -0.888 114.772 115.700 -0.067 0.000 2.577 38 S HA 0.009 4.479 4.470 -0.000 0.000 0.219 38 S C 0.311 174.864 174.600 -0.078 0.000 0.962 38 S CA -0.557 57.600 58.200 -0.072 0.000 0.921 38 S CB 0.137 63.315 63.200 -0.036 0.000 0.789 38 S HN 0.153 nan 8.310 nan 0.000 0.497 39 D N 1.388 121.746 120.400 -0.069 0.000 2.414 39 D HA 0.037 4.677 4.640 -0.000 0.000 0.242 39 D C 0.379 176.584 176.300 -0.158 0.000 1.129 39 D CA 0.096 54.062 54.000 -0.056 0.000 0.885 39 D CB 0.874 41.696 40.800 0.037 0.000 1.198 39 D HN 0.177 nan 8.370 nan 0.000 0.437 40 Q N 1.802 121.449 119.800 -0.255 0.000 2.403 40 Q HA -0.023 4.317 4.340 -0.000 0.000 0.203 40 Q C 0.114 175.693 176.000 -0.701 0.000 0.932 40 Q CA 0.618 56.137 55.803 -0.473 0.000 0.945 40 Q CB 0.051 28.455 28.738 -0.556 0.000 1.045 40 Q HN 0.542 nan 8.270 nan 0.000 0.511 41 H N -0.806 118.191 119.070 -0.121 0.000 2.510 41 H HA 0.230 4.786 4.556 -0.000 0.000 0.266 41 H C 1.081 176.261 175.328 -0.247 0.000 1.146 41 H CA -0.063 55.884 56.048 -0.169 0.000 0.993 41 H CB 0.254 29.971 29.762 -0.076 0.000 1.727 41 H HN 0.132 nan 8.280 nan 0.000 0.590 42 I N -2.232 118.216 120.570 -0.204 0.000 4.025 42 I HA 0.283 4.453 4.170 -0.000 0.000 0.336 42 I C -0.495 175.392 176.117 -0.383 0.000 1.390 42 I CA -0.445 60.761 61.300 -0.157 0.000 1.099 42 I CB 0.396 38.412 38.000 0.027 0.000 1.049 42 I HN -0.108 nan 8.210 nan 0.000 0.394 43 Q N 1.719 121.154 119.800 -0.607 0.000 2.303 43 Q HA 0.614 4.954 4.340 -0.000 0.000 0.257 43 Q C -1.322 174.225 176.000 -0.754 0.000 0.941 43 Q CA 0.083 55.600 55.803 -0.475 0.000 0.931 43 Q CB 1.481 30.047 28.738 -0.287 0.000 1.215 43 Q HN 0.253 nan 8.270 nan 0.000 0.437 44 F N 0.585 120.514 119.950 -0.036 0.000 2.561 44 F HA 0.468 4.994 4.527 -0.001 0.000 0.321 44 F C 0.040 175.824 175.800 -0.027 0.000 1.065 44 F CA -1.161 56.807 58.000 -0.052 0.000 0.934 44 F CB 1.795 40.745 39.000 -0.083 0.000 1.215 44 F HN 0.261 nan 8.300 nan 0.000 0.471 45 Q N 2.411 122.300 119.800 0.147 0.000 2.368 45 Q HA 0.601 4.941 4.340 -0.000 0.000 0.263 45 Q C -1.816 174.267 176.000 0.139 0.000 1.009 45 Q CA -0.362 55.508 55.803 0.112 0.000 0.818 45 Q CB 1.129 29.897 28.738 0.051 0.000 1.239 45 Q HN 0.607 nan 8.270 nan 0.000 0.464 46 L N 2.386 123.723 121.223 0.192 0.000 2.360 46 L HA 0.770 5.109 4.340 -0.000 0.000 0.271 46 L C -0.228 176.712 176.870 0.117 0.000 1.057 46 L CA -0.070 54.887 54.840 0.195 0.000 0.803 46 L CB 1.897 44.146 42.059 0.316 0.000 1.207 46 L HN 0.850 nan 8.230 nan 0.000 0.445 47 S N 0.423 116.061 115.700 -0.104 0.000 2.541 47 S HA 0.889 5.359 4.470 -0.000 0.000 0.271 47 S C -0.950 173.328 174.600 -0.536 0.000 1.133 47 S CA -0.782 57.225 58.200 -0.321 0.000 0.876 47 S CB 1.588 64.783 63.200 -0.009 0.000 1.105 47 S HN 0.789 nan 8.310 nan 0.000 0.470 48 A N 1.461 123.871 122.820 -0.683 0.000 2.301 48 A HA 0.666 4.986 4.320 -0.000 0.000 0.298 48 A C 0.795 178.237 177.584 -0.237 0.000 1.185 48 A CA -0.537 51.228 52.037 -0.453 0.000 0.830 48 A CB 0.278 19.067 19.000 -0.352 0.000 1.112 48 A HN 0.843 nan 8.150 nan 0.000 0.508 49 E N 0.943 120.994 120.200 -0.248 0.000 2.216 49 E HA 0.135 4.485 4.350 -0.000 0.000 0.192 49 E C -0.031 176.498 176.600 -0.117 0.000 0.973 49 E CA 0.867 57.135 56.400 -0.222 0.000 0.851 49 E CB 0.417 29.873 29.700 -0.408 0.000 0.804 49 E HN 0.576 nan 8.360 nan 0.000 0.477 50 S N -0.677 114.971 115.700 -0.087 0.000 2.596 50 S HA 0.314 4.784 4.470 -0.000 0.000 0.270 50 S C -0.616 174.005 174.600 0.035 0.000 1.155 50 S CA -0.780 57.410 58.200 -0.018 0.000 0.827 50 S CB 2.321 65.511 63.200 -0.017 0.000 1.130 50 S HN -0.115 nan 8.310 nan 0.000 0.467 51 V N 2.324 122.299 119.914 0.102 0.000 2.509 51 V HA 0.365 4.484 4.120 -0.000 0.000 0.297 51 V C 1.522 177.748 176.094 0.220 0.000 1.014 51 V CA 1.672 64.078 62.300 0.175 0.000 1.127 51 V CB -0.296 31.682 31.823 0.257 0.000 0.925 51 V HN 1.435 nan 8.190 nan 0.000 0.480 52 G N 3.928 112.798 108.800 0.117 0.000 2.205 52 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.261 52 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.261 52 G C 0.039 174.999 174.900 0.100 0.000 0.980 52 G CA 0.211 45.353 45.100 0.070 0.000 0.632 52 G HN 0.677 nan 8.290 nan 0.000 0.533 53 E N 0.140 120.376 120.200 0.061 0.000 2.151 53 E HA 0.564 4.914 4.350 -0.000 0.000 0.275 53 E C 0.158 176.716 176.600 -0.071 0.000 0.936 53 E CA -0.303 56.098 56.400 0.003 0.000 0.777 53 E CB 2.487 32.152 29.700 -0.059 0.000 1.108 53 E HN 0.775 nan 8.360 nan 0.000 0.401 54 V N 0.284 120.190 119.914 -0.014 0.000 3.102 54 V HA 0.559 4.679 4.120 -0.000 0.000 0.312 54 V C -1.431 174.675 176.094 0.020 0.000 1.135 54 V CA -0.866 61.403 62.300 -0.053 0.000 1.022 54 V CB 1.490 33.368 31.823 0.091 0.000 1.056 54 V HN 0.468 nan 8.190 nan 0.000 0.436 55 Y N 1.229 121.590 120.300 0.102 0.000 2.409 55 Y HA 0.761 5.311 4.550 -0.000 0.000 0.339 55 Y C -0.048 175.915 175.900 0.105 0.000 1.033 55 Y CA -1.798 56.412 58.100 0.183 0.000 1.094 55 Y CB 1.921 40.525 38.460 0.240 0.000 1.210 55 Y HN 0.594 nan 8.280 nan 0.000 0.456 56 I N 3.894 124.622 120.570 0.263 0.000 2.437 56 I HA 0.294 4.464 4.170 -0.000 0.000 0.279 56 I C -0.437 175.695 176.117 0.024 0.000 1.028 56 I CA -0.527 60.773 61.300 0.000 0.000 1.142 56 I CB 0.938 38.725 38.000 -0.354 0.000 1.266 56 I HN 0.329 nan 8.210 nan 0.000 0.461 57 K N 4.499 124.908 120.400 0.016 0.000 2.206 57 K HA 0.403 4.723 4.320 -0.000 0.000 0.264 57 K C -0.008 176.606 176.600 0.024 0.000 0.967 57 K CA -0.419 55.763 56.287 -0.175 0.000 0.844 57 K CB 1.575 33.788 32.500 -0.477 0.000 1.099 57 K HN 0.506 nan 8.250 nan 0.000 0.441 58 S N 2.601 118.302 115.700 0.002 0.000 2.498 58 S HA -0.025 4.445 4.470 -0.000 0.000 0.281 58 S C 1.289 175.780 174.600 -0.182 0.000 1.265 58 S CA 0.076 58.193 58.200 -0.139 0.000 1.071 58 S CB 0.589 63.737 63.200 -0.087 0.000 0.894 58 S HN 0.751 nan 8.310 nan 0.000 0.491 59 T N 2.070 116.490 114.554 -0.224 0.000 2.951 59 T HA -0.067 4.283 4.350 -0.000 0.000 0.268 59 T C 1.437 176.059 174.700 -0.129 0.000 1.073 59 T CA 1.178 63.187 62.100 -0.152 0.000 1.134 59 T CB -0.344 68.444 68.868 -0.133 0.000 0.884 59 T HN 0.703 nan 8.240 nan 0.000 0.479 60 E N 1.944 122.057 120.200 -0.145 0.000 2.112 60 E HA -0.074 4.276 4.350 -0.000 0.000 0.190 60 E C 2.220 178.805 176.600 -0.024 0.000 0.979 60 E CA 1.720 58.065 56.400 -0.092 0.000 0.814 60 E CB -0.367 29.260 29.700 -0.122 0.000 0.762 60 E HN 0.724 nan 8.360 nan 0.000 0.460 61 T N -4.564 109.981 114.554 -0.014 0.000 2.990 61 T HA 0.336 4.686 4.350 -0.000 0.000 0.249 61 T C 1.616 176.294 174.700 -0.037 0.000 1.039 61 T CA 0.527 62.627 62.100 -0.001 0.000 1.036 61 T CB 0.434 69.314 68.868 0.020 0.000 0.994 61 T HN 0.350 nan 8.240 nan 0.000 0.489 62 G N 1.320 110.067 108.800 -0.089 0.000 2.179 62 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.260 62 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.260 62 G C -0.041 174.733 174.900 -0.210 0.000 0.977 62 G CA 0.182 45.197 45.100 -0.142 0.000 0.641 62 G HN 0.701 nan 8.290 nan 0.000 0.533 63 Q N -0.374 119.357 119.800 -0.114 0.000 2.364 63 Q HA 0.437 4.777 4.340 -0.000 0.000 0.267 63 Q C -0.493 175.416 176.000 -0.151 0.000 0.999 63 Q CA 0.005 55.778 55.803 -0.050 0.000 0.886 63 Q CB 0.463 29.215 28.738 0.024 0.000 1.243 63 Q HN 0.447 nan 8.270 nan 0.000 0.415 64 Y N 1.236 121.520 120.300 -0.027 0.000 2.320 64 Y HA 0.221 4.771 4.550 -0.000 0.000 0.334 64 Y C 0.051 175.910 175.900 -0.069 0.000 1.055 64 Y CA -0.783 57.284 58.100 -0.055 0.000 1.143 64 Y CB 0.677 39.048 38.460 -0.148 0.000 1.193 64 Y HN 0.516 nan 8.280 nan 0.000 0.477 65 L N 3.512 124.782 121.223 0.078 0.000 2.455 65 L HA 0.549 4.889 4.340 -0.000 0.000 0.272 65 L C -0.156 176.793 176.870 0.132 0.000 1.174 65 L CA 0.433 55.261 54.840 -0.019 0.000 0.869 65 L CB -0.172 41.746 42.059 -0.235 0.000 1.130 65 L HN 0.766 nan 8.230 nan 0.000 0.474 66 A N 6.116 128.878 122.820 -0.097 0.000 2.594 66 A HA 0.738 5.058 4.320 -0.000 0.000 0.291 66 A C -1.243 176.298 177.584 -0.071 0.000 1.105 66 A CA -0.707 51.234 52.037 -0.160 0.000 0.694 66 A CB 1.466 20.039 19.000 -0.711 0.000 1.291 66 A HN 0.723 nan 8.150 nan 0.000 0.410 67 M N 2.329 122.002 119.600 0.123 0.000 2.197 67 M HA 0.387 4.866 4.480 -0.000 0.000 0.301 67 M C -1.034 175.509 176.300 0.405 0.000 0.987 67 M CA -0.609 54.865 55.300 0.290 0.000 0.921 67 M CB 1.237 34.030 32.600 0.322 0.000 1.569 67 M HN 0.988 nan 8.290 nan 0.000 0.431 68 D N 2.065 122.740 120.400 0.459 0.000 2.414 68 D HA 0.053 4.693 4.640 -0.000 0.000 0.251 68 D C 0.772 177.250 176.300 0.297 0.000 1.252 68 D CA -0.146 54.068 54.000 0.356 0.000 0.999 68 D CB 0.422 41.313 40.800 0.151 0.000 1.093 68 D HN 0.569 nan 8.370 nan 0.000 0.515 69 T N -1.582 113.124 114.554 0.252 0.000 2.849 69 T HA -0.145 4.205 4.350 -0.000 0.000 0.270 69 T C 0.735 175.561 174.700 0.210 0.000 1.066 69 T CA 1.346 63.604 62.100 0.263 0.000 1.130 69 T CB -0.427 68.552 68.868 0.184 0.000 0.864 69 T HN 0.344 nan 8.240 nan 0.000 0.481 70 D N -0.562 119.904 120.400 0.110 0.000 2.349 70 D HA 0.253 4.893 4.640 -0.000 0.000 0.214 70 D C 1.455 177.644 176.300 -0.185 0.000 1.063 70 D CA 0.747 54.763 54.000 0.026 0.000 0.847 70 D CB 0.284 41.085 40.800 0.001 0.000 0.933 70 D HN 0.552 nan 8.370 nan 0.000 0.513 71 G N 0.859 109.523 108.800 -0.226 0.000 2.175 71 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.244 71 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.244 71 G C 0.289 175.051 174.900 -0.231 0.000 0.982 71 G CA -0.274 44.481 45.100 -0.575 0.000 0.641 71 G HN 0.308 nan 8.290 nan 0.000 0.527 72 L N 1.395 122.583 121.223 -0.057 0.000 2.331 72 L HA 0.468 4.808 4.340 -0.000 0.000 0.278 72 L C 0.861 177.832 176.870 0.167 0.000 1.106 72 L CA -0.827 54.028 54.840 0.025 0.000 0.824 72 L CB 1.448 43.525 42.059 0.029 0.000 1.142 72 L HN -0.050 nan 8.230 nan 0.000 0.443 73 V N 4.534 124.526 119.914 0.130 0.000 2.530 73 V HA 0.237 4.357 4.120 -0.000 0.000 0.282 73 V C -0.319 175.904 176.094 0.214 0.000 1.048 73 V CA -0.222 62.172 62.300 0.157 0.000 0.997 73 V CB 0.598 32.462 31.823 0.068 0.000 0.987 73 V HN 0.645 nan 8.190 nan 0.000 0.477 74 Y N 1.982 122.330 120.300 0.079 0.000 2.677 74 Y HA 0.864 5.414 4.550 -0.001 0.000 0.334 74 Y C 0.078 176.029 175.900 0.086 0.000 1.154 74 Y CA -1.457 56.681 58.100 0.065 0.000 1.070 74 Y CB 1.491 39.984 38.460 0.056 0.000 1.294 74 Y HN 0.637 nan 8.280 nan 0.000 0.475 75 G N 0.907 109.790 108.800 0.138 0.000 2.319 75 G HA2 0.443 4.403 3.960 -0.000 0.000 0.308 75 G HA3 0.443 4.403 3.960 -0.000 0.000 0.308 75 G C -1.189 173.819 174.900 0.180 0.000 1.117 75 G CA -0.602 44.537 45.100 0.065 0.000 0.903 75 G HN 0.668 nan 8.290 nan 0.000 0.436 76 S N 1.360 117.110 115.700 0.082 0.000 2.462 76 S HA 0.228 4.698 4.470 -0.000 0.000 0.294 76 S C 1.201 175.928 174.600 0.213 0.000 1.144 76 S CA -0.693 57.634 58.200 0.212 0.000 1.088 76 S CB 1.326 64.613 63.200 0.145 0.000 1.009 76 S HN 0.558 nan 8.310 nan 0.000 0.484 77 Q N 1.925 121.832 119.800 0.178 0.000 2.167 77 Q HA -0.006 4.334 4.340 -0.000 0.000 0.202 77 Q C 0.986 177.087 176.000 0.167 0.000 0.970 77 Q CA 1.122 57.014 55.803 0.149 0.000 0.855 77 Q CB -0.425 28.371 28.738 0.097 0.000 0.911 77 Q HN 0.871 nan 8.270 nan 0.000 0.438 78 T N -1.263 113.341 114.554 0.084 0.000 2.887 78 T HA 0.541 4.891 4.350 -0.000 0.000 0.288 78 T C -2.866 171.646 174.700 -0.313 0.000 1.021 78 T CA -2.365 59.691 62.100 -0.073 0.000 1.000 78 T CB 2.610 71.444 68.868 -0.057 0.000 1.034 78 T HN -0.199 nan 8.240 nan 0.000 0.467 79 P HA 0.350 nan 4.420 nan 0.000 0.276 79 P C -1.040 176.035 177.300 -0.376 0.000 1.230 79 P CA -0.209 62.319 63.100 -0.954 0.000 0.776 79 P CB 0.435 31.269 31.700 -1.445 0.000 0.888 80 N N -0.158 118.416 118.700 -0.209 0.000 2.972 80 N HA 0.128 4.868 4.740 -0.000 0.000 0.262 80 N C 0.788 176.302 175.510 0.007 0.000 1.478 80 N CA -0.930 52.086 53.050 -0.058 0.000 0.841 80 N CB 0.303 38.780 38.487 -0.017 0.000 1.512 80 N HN 0.346 nan 8.380 nan 0.000 0.548 81 E N -0.598 119.600 120.200 -0.003 0.000 2.267 81 E HA -0.233 4.117 4.350 -0.000 0.000 0.197 81 E C 0.291 176.854 176.600 -0.062 0.000 0.998 81 E CA 1.353 57.735 56.400 -0.030 0.000 0.830 81 E CB -0.275 29.393 29.700 -0.054 0.000 0.751 81 E HN 0.704 nan 8.360 nan 0.000 0.491 82 E N -0.333 119.856 120.200 -0.019 0.000 2.481 82 E HA -0.016 4.333 4.350 -0.000 0.000 0.195 82 E C 1.317 177.845 176.600 -0.120 0.000 1.047 82 E CA 0.421 56.808 56.400 -0.021 0.000 0.867 82 E CB 0.146 29.935 29.700 0.148 0.000 0.858 82 E HN 0.385 nan 8.360 nan 0.000 0.513 83 C N 0.573 119.847 119.300 -0.044 0.000 2.673 83 C HA 0.198 4.658 4.460 -0.000 0.000 0.264 83 C C 1.006 176.100 174.990 0.173 0.000 1.304 83 C CA -0.434 58.640 59.018 0.092 0.000 1.727 83 C CB -0.589 27.204 27.740 0.088 0.000 1.932 83 C HN 0.234 nan 8.230 nan 0.000 0.563 84 L N 0.863 122.047 121.223 -0.065 0.000 2.326 84 L HA 0.445 4.785 4.340 -0.000 0.000 0.278 84 L C -0.680 175.959 176.870 -0.385 0.000 1.092 84 L CA 0.216 54.981 54.840 -0.123 0.000 0.810 84 L CB 0.452 42.412 42.059 -0.164 0.000 1.153 84 L HN 0.109 nan 8.230 nan 0.000 0.439 85 F N 2.495 122.469 119.950 0.040 0.000 2.551 85 F HA 0.457 4.983 4.527 -0.000 0.000 0.316 85 F C -0.220 175.631 175.800 0.084 0.000 1.089 85 F CA -0.713 57.338 58.000 0.084 0.000 0.915 85 F CB 1.691 40.782 39.000 0.152 0.000 1.186 85 F HN 0.151 nan 8.300 nan 0.000 0.456 86 L N 2.618 123.979 121.223 0.230 0.000 2.295 86 L HA 0.282 4.622 4.340 -0.000 0.000 0.288 86 L C 0.181 177.135 176.870 0.141 0.000 1.079 86 L CA -0.178 54.751 54.840 0.149 0.000 0.830 86 L CB 0.582 42.697 42.059 0.092 0.000 1.200 86 L HN 0.647 nan 8.230 nan 0.000 0.438 87 E N 5.372 125.641 120.200 0.115 0.000 2.152 87 E HA 0.249 4.599 4.350 -0.000 0.000 0.285 87 E C -0.721 175.818 176.600 -0.101 0.000 1.043 87 E CA -0.605 55.761 56.400 -0.056 0.000 0.839 87 E CB 0.618 30.394 29.700 0.126 0.000 1.069 87 E HN 0.450 nan 8.360 nan 0.000 0.399 88 R N 3.245 123.651 120.500 -0.156 0.000 2.837 88 R HA 0.392 4.732 4.340 -0.000 0.000 0.271 88 R C -0.749 175.516 176.300 -0.058 0.000 0.993 88 R CA -1.161 54.898 56.100 -0.068 0.000 0.931 88 R CB 1.150 31.482 30.300 0.054 0.000 1.206 88 R HN 0.517 nan 8.270 nan 0.000 0.474 89 L N 1.253 122.461 121.223 -0.025 0.000 2.371 89 L HA 0.323 4.662 4.340 -0.000 0.000 0.272 89 L C -0.368 176.537 176.870 0.058 0.000 1.124 89 L CA 0.277 55.118 54.840 0.002 0.000 0.816 89 L CB 0.713 42.755 42.059 -0.029 0.000 1.129 89 L HN 0.550 nan 8.230 nan 0.000 0.448 90 E N 2.550 122.805 120.200 0.092 0.000 2.292 90 E HA 0.324 4.674 4.350 -0.000 0.000 0.272 90 E C -0.756 175.920 176.600 0.127 0.000 0.881 90 E CA -0.287 56.191 56.400 0.131 0.000 0.754 90 E CB 1.153 30.953 29.700 0.166 0.000 1.201 90 E HN 0.595 nan 8.360 nan 0.000 0.425 91 E N 2.843 123.091 120.200 0.079 0.000 2.539 91 E HA -0.362 3.988 4.350 -0.000 0.000 0.253 91 E C -0.295 176.206 176.600 -0.164 0.000 1.145 91 E CA 0.810 57.239 56.400 0.048 0.000 0.738 91 E CB -1.477 28.335 29.700 0.188 0.000 1.308 91 E HN 0.824 nan 8.360 nan 0.000 0.409 92 N N -2.774 115.778 118.700 -0.248 0.000 2.929 92 N HA -0.287 4.453 4.740 -0.000 0.000 0.234 92 N C 0.453 175.519 175.510 -0.739 0.000 0.908 92 N CA 2.139 54.871 53.050 -0.529 0.000 0.993 92 N CB -0.923 37.143 38.487 -0.703 0.000 1.075 92 N HN 0.640 nan 8.380 nan 0.000 0.603 93 H N -3.999 115.035 119.070 -0.060 0.000 3.899 93 H HA 0.315 4.871 4.556 -0.000 0.000 0.260 93 H C -0.425 174.765 175.328 -0.231 0.000 1.122 93 H CA -0.290 55.642 56.048 -0.193 0.000 1.165 93 H CB 0.423 29.970 29.762 -0.358 0.000 1.503 93 H HN 0.107 nan 8.280 nan 0.000 0.671 94 Y N 0.984 121.356 120.300 0.119 0.000 2.545 94 Y HA 0.384 4.934 4.550 0.000 0.000 0.324 94 Y C 0.160 176.102 175.900 0.069 0.000 1.220 94 Y CA -1.140 57.025 58.100 0.109 0.000 1.290 94 Y CB 0.779 39.292 38.460 0.088 0.000 1.355 94 Y HN -0.001 nan 8.280 nan 0.000 0.516 95 N N -0.344 118.535 118.700 0.298 0.000 2.361 95 N HA 0.483 5.223 4.740 -0.000 0.000 0.302 95 N C -1.062 174.462 175.510 0.023 0.000 1.074 95 N CA -0.658 52.436 53.050 0.073 0.000 0.850 95 N CB 1.657 40.175 38.487 0.052 0.000 1.228 95 N HN 0.618 nan 8.380 nan 0.000 0.491 96 T N -1.576 112.851 114.554 -0.211 0.000 2.908 96 T HA 0.616 4.966 4.350 -0.000 0.000 0.290 96 T C -1.208 173.207 174.700 -0.474 0.000 1.034 96 T CA -0.596 61.453 62.100 -0.086 0.000 1.010 96 T CB 0.902 69.867 68.868 0.162 0.000 1.068 96 T HN 0.276 nan 8.240 nan 0.000 0.481 97 Y N 0.882 121.307 120.300 0.209 0.000 2.426 97 Y HA 0.530 5.080 4.550 -0.001 0.000 0.325 97 Y C -0.090 175.961 175.900 0.252 0.000 0.989 97 Y CA -1.227 56.949 58.100 0.127 0.000 1.284 97 Y CB 0.982 39.319 38.460 -0.204 0.000 1.104 97 Y HN 0.571 nan 8.280 nan 0.000 0.481 98 I N 2.196 122.920 120.570 0.257 0.000 2.353 98 I HA 0.208 4.377 4.170 -0.000 0.000 0.293 98 I C 0.497 176.719 176.117 0.175 0.000 0.992 98 I CA -0.770 60.535 61.300 0.007 0.000 1.268 98 I CB 1.597 39.440 38.000 -0.262 0.000 1.387 98 I HN 0.508 nan 8.210 nan 0.000 0.478 99 S N 6.053 121.832 115.700 0.132 0.000 2.498 99 S HA 0.007 4.476 4.470 -0.000 0.000 0.281 99 S C 1.148 175.670 174.600 -0.131 0.000 1.265 99 S CA -0.197 57.966 58.200 -0.062 0.000 1.071 99 S CB 0.473 63.757 63.200 0.139 0.000 0.894 99 S HN 0.765 nan 8.310 nan 0.000 0.491 100 K N 4.517 124.780 120.400 -0.228 0.000 2.002 100 K HA -0.162 4.157 4.320 -0.000 0.000 0.209 100 K C 2.102 178.576 176.600 -0.209 0.000 1.048 100 K CA 1.724 57.907 56.287 -0.173 0.000 0.930 100 K CB -0.283 32.121 32.500 -0.160 0.000 0.714 100 K HN 0.746 nan 8.250 nan 0.000 0.438 101 K N -0.287 119.948 120.400 -0.275 0.000 2.113 101 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 101 K C 0.891 177.135 176.600 -0.595 0.000 1.047 101 K CA 1.572 57.608 56.287 -0.419 0.000 0.928 101 K CB -0.001 32.200 32.500 -0.497 0.000 0.716 101 K HN 0.382 nan 8.250 nan 0.000 0.446 102 H N -1.027 117.914 119.070 -0.215 0.000 2.469 102 H HA 0.256 4.812 4.556 0.000 0.000 0.286 102 H C 1.164 176.283 175.328 -0.349 0.000 1.106 102 H CA 0.384 56.202 56.048 -0.383 0.000 1.055 102 H CB 0.761 30.167 29.762 -0.595 0.000 1.618 102 H HN 0.288 nan 8.280 nan 0.000 0.559 103 A N 1.760 124.477 122.820 -0.173 0.000 1.948 103 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 103 A C 2.333 179.837 177.584 -0.134 0.000 1.177 103 A CA 1.818 53.768 52.037 -0.145 0.000 0.636 103 A CB -0.098 18.838 19.000 -0.106 0.000 0.815 103 A HN 0.444 nan 8.150 nan 0.000 0.449 104 E N 0.563 120.677 120.200 -0.143 0.000 2.338 104 E HA -0.167 4.183 4.350 -0.000 0.000 0.197 104 E C 1.250 177.781 176.600 -0.115 0.000 1.007 104 E CA 1.426 57.763 56.400 -0.104 0.000 0.849 104 E CB -0.339 29.299 29.700 -0.104 0.000 0.774 104 E HN 0.664 nan 8.360 nan 0.000 0.506 105 K N 0.434 120.695 120.400 -0.232 0.000 2.374 105 K HA 0.128 4.448 4.320 -0.000 0.000 0.196 105 K C -0.239 176.337 176.600 -0.039 0.000 1.023 105 K CA 0.075 56.209 56.287 -0.256 0.000 1.103 105 K CB -0.004 32.040 32.500 -0.759 0.000 0.848 105 K HN 0.146 nan 8.250 nan 0.000 0.528 106 N N 0.712 119.380 118.700 -0.054 0.000 2.727 106 N HA -0.157 4.583 4.740 -0.000 0.000 0.251 106 N C -1.427 174.161 175.510 0.130 0.000 1.040 106 N CA 0.045 53.071 53.050 -0.040 0.000 0.712 106 N CB -0.521 38.092 38.487 0.211 0.000 0.912 106 N HN 0.177 nan 8.380 nan 0.000 0.545 107 W N 1.045 122.227 121.300 -0.195 0.000 2.335 107 W HA 0.501 5.161 4.660 0.001 0.000 0.307 107 W C 0.186 176.622 176.519 -0.138 0.000 1.117 107 W CA -0.235 57.081 57.345 -0.049 0.000 1.228 107 W CB -0.026 29.434 29.460 0.001 0.000 1.240 107 W HN 0.010 nan 8.180 nan 0.000 0.468 108 F N 2.556 122.630 119.950 0.206 0.000 2.618 108 F HA 0.493 5.020 4.527 0.000 0.000 0.332 108 F C -0.072 175.817 175.800 0.148 0.000 1.061 108 F CA -1.625 56.475 58.000 0.166 0.000 0.974 108 F CB 0.476 39.508 39.000 0.054 0.000 1.310 108 F HN -0.081 nan 8.300 nan 0.000 0.491 109 L N 1.412 122.858 121.223 0.372 0.000 2.331 109 L HA 0.783 5.123 4.340 -0.000 0.000 0.278 109 L C -0.199 176.854 176.870 0.305 0.000 1.106 109 L CA 0.267 55.214 54.840 0.178 0.000 0.824 109 L CB 0.290 42.271 42.059 -0.130 0.000 1.142 109 L HN 0.648 nan 8.230 nan 0.000 0.443 110 G N 5.545 114.476 108.800 0.217 0.000 2.742 110 G HA2 0.584 4.543 3.960 -0.000 0.000 0.296 110 G HA3 0.584 4.543 3.960 -0.000 0.000 0.296 110 G C -1.699 173.238 174.900 0.062 0.000 1.436 110 G CA -0.642 44.557 45.100 0.164 0.000 0.928 110 G HN 0.622 nan 8.290 nan 0.000 0.520 111 I N 1.250 121.792 120.570 -0.046 0.000 2.436 111 I HA 0.320 4.490 4.170 -0.000 0.000 0.289 111 I C 0.198 176.203 176.117 -0.186 0.000 1.010 111 I CA -0.874 60.354 61.300 -0.121 0.000 1.098 111 I CB 2.281 40.207 38.000 -0.124 0.000 1.266 111 I HN 0.301 nan 8.210 nan 0.000 0.434 112 K N 4.537 124.829 120.400 -0.180 0.000 2.149 112 K HA 0.205 4.525 4.320 -0.000 0.000 0.245 112 K C 0.767 177.280 176.600 -0.146 0.000 1.024 112 K CA -0.482 55.713 56.287 -0.154 0.000 0.899 112 K CB 0.894 33.320 32.500 -0.123 0.000 1.038 112 K HN 0.460 nan 8.250 nan 0.000 0.496 113 K N 1.031 121.392 120.400 -0.065 0.000 2.280 113 K HA -0.153 4.167 4.320 -0.000 0.000 0.202 113 K C 1.176 177.846 176.600 0.118 0.000 1.047 113 K CA 1.517 57.829 56.287 0.041 0.000 0.942 113 K CB -0.196 32.303 32.500 -0.001 0.000 0.739 113 K HN 0.522 nan 8.250 nan 0.000 0.457 114 N N -0.247 118.442 118.700 -0.019 0.000 2.398 114 N HA 0.003 4.743 4.740 -0.000 0.000 0.188 114 N C 0.905 176.343 175.510 -0.120 0.000 1.122 114 N CA 0.824 53.866 53.050 -0.014 0.000 0.866 114 N CB 0.484 38.955 38.487 -0.027 0.000 0.970 114 N HN 0.193 nan 8.380 nan 0.000 0.462 115 G N -0.544 107.952 108.800 -0.507 0.000 2.157 115 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.248 115 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.248 115 G C -0.027 174.645 174.900 -0.379 0.000 0.979 115 G CA 0.421 44.989 45.100 -0.887 0.000 0.650 115 G HN 0.885 nan 8.290 nan 0.000 0.529 116 S N -0.406 115.149 115.700 -0.243 0.000 2.554 116 S HA 0.727 5.197 4.470 -0.000 0.000 0.278 116 S C 0.343 174.867 174.600 -0.127 0.000 1.242 116 S CA -0.351 57.765 58.200 -0.140 0.000 1.051 116 S CB 2.518 65.663 63.200 -0.091 0.000 0.986 116 S HN 0.977 nan 8.310 nan 0.000 0.502 117 V N 3.613 123.479 119.914 -0.080 0.000 2.715 117 V HA 0.212 4.332 4.120 -0.000 0.000 0.299 117 V C 0.715 176.773 176.094 -0.059 0.000 1.054 117 V CA -0.331 61.937 62.300 -0.054 0.000 1.077 117 V CB 0.458 32.267 31.823 -0.024 0.000 0.972 117 V HN 0.873 nan 8.190 nan 0.000 0.484 118 K N 3.173 123.537 120.400 -0.059 0.000 2.154 118 K HA 0.424 4.744 4.320 -0.000 0.000 0.264 118 K C 0.071 176.612 176.600 -0.098 0.000 1.008 118 K CA -0.621 55.618 56.287 -0.081 0.000 0.937 118 K CB 0.985 33.432 32.500 -0.089 0.000 1.002 118 K HN 0.523 nan 8.250 nan 0.000 0.469 119 R N 0.483 120.897 120.500 -0.143 0.000 2.441 119 R HA 0.059 4.399 4.340 -0.000 0.000 0.284 119 R C 1.329 177.412 176.300 -0.362 0.000 1.070 119 R CA 0.204 56.166 56.100 -0.230 0.000 1.047 119 R CB 0.795 30.961 30.300 -0.224 0.000 1.016 119 R HN 0.890 nan 8.270 nan 0.000 0.477 120 G N 4.657 113.084 108.800 -0.621 0.000 2.732 120 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.222 120 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.222 120 G C -1.035 173.280 174.900 -0.976 0.000 1.203 120 G CA 0.675 45.143 45.100 -1.054 0.000 0.780 120 G HN 0.596 nan 8.290 nan 0.000 0.621 121 P HA -0.039 nan 4.420 nan 0.000 0.222 121 P C 1.671 178.935 177.300 -0.061 0.000 1.147 121 P CA 0.801 63.758 63.100 -0.238 0.000 0.790 121 P CB 0.020 31.666 31.700 -0.089 0.000 0.780 122 R N -0.486 119.929 120.500 -0.142 0.000 2.275 122 R HA 0.071 4.411 4.340 -0.000 0.000 0.199 122 R C 1.220 177.462 176.300 -0.098 0.000 0.989 122 R CA 0.694 56.751 56.100 -0.071 0.000 1.016 122 R CB -1.193 29.047 30.300 -0.101 0.000 0.918 122 R HN 0.331 nan 8.270 nan 0.000 0.473 123 T N -0.092 114.419 114.554 -0.071 0.000 2.902 123 T HA 0.390 4.740 4.350 -0.000 0.000 0.280 123 T C 0.082 174.800 174.700 0.030 0.000 0.992 123 T CA -0.578 61.461 62.100 -0.101 0.000 1.015 123 T CB 1.456 70.371 68.868 0.078 0.000 1.044 123 T HN 0.461 nan 8.240 nan 0.000 0.520 124 H N -1.277 117.797 119.070 0.008 0.000 3.005 124 H HA 0.188 4.743 4.556 -0.001 0.000 0.311 124 H C -1.767 173.419 175.328 -0.236 0.000 1.366 124 H CA -1.017 55.058 56.048 0.045 0.000 1.210 124 H CB -0.122 29.718 29.762 0.130 0.000 1.894 124 H HN 0.557 nan 8.280 nan 0.000 0.520 125 Y N 0.758 121.121 120.300 0.106 0.000 2.712 125 Y HA 0.245 4.795 4.550 -0.000 0.000 0.333 125 Y C 1.795 177.720 175.900 0.041 0.000 1.225 125 Y CA 2.869 60.944 58.100 -0.042 0.000 1.499 125 Y CB 0.431 38.977 38.460 0.142 0.000 1.288 125 Y HN 1.066 nan 8.280 nan 0.000 0.575 126 G N 1.673 110.562 108.800 0.148 0.000 2.213 126 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.226 126 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.226 126 G C 0.120 175.034 174.900 0.024 0.000 0.992 126 G CA -0.187 44.975 45.100 0.103 0.000 0.632 126 G HN 0.551 nan 8.290 nan 0.000 0.511 127 Q N -0.035 119.723 119.800 -0.070 0.000 2.312 127 Q HA 0.593 4.932 4.340 -0.000 0.000 0.236 127 Q C 1.511 177.390 176.000 -0.201 0.000 0.965 127 Q CA 0.331 56.039 55.803 -0.158 0.000 0.894 127 Q CB 0.840 29.388 28.738 -0.315 0.000 1.225 127 Q HN 0.418 nan 8.270 nan 0.000 0.478 128 K N 0.525 120.805 120.400 -0.200 0.000 2.305 128 K HA 0.118 4.438 4.320 -0.000 0.000 0.199 128 K C 1.784 178.185 176.600 -0.331 0.000 1.047 128 K CA 1.159 57.291 56.287 -0.258 0.000 0.976 128 K CB -0.532 31.840 32.500 -0.214 0.000 0.765 128 K HN 0.691 nan 8.250 nan 0.000 0.474 129 A N 1.595 124.241 122.820 -0.290 0.000 2.070 129 A HA 0.030 4.350 4.320 -0.000 0.000 0.220 129 A C 2.167 179.555 177.584 -0.326 0.000 1.159 129 A CA 1.471 53.327 52.037 -0.302 0.000 0.656 129 A CB -0.693 18.170 19.000 -0.228 0.000 0.800 129 A HN 0.855 nan 8.150 nan 0.000 0.453 130 I N -2.957 117.432 120.570 -0.301 0.000 3.684 130 I HA 0.261 4.431 4.170 -0.000 0.000 0.304 130 I C -0.282 175.755 176.117 -0.134 0.000 1.278 130 I CA -0.119 61.076 61.300 -0.176 0.000 1.272 130 I CB -0.155 37.617 38.000 -0.380 0.000 1.029 130 I HN 0.007 nan 8.210 nan 0.000 0.458 131 L N 2.024 123.005 121.223 -0.403 0.000 2.260 131 L HA 0.468 4.808 4.340 -0.000 0.000 0.289 131 L C -0.947 175.588 176.870 -0.559 0.000 1.057 131 L CA -0.222 54.356 54.840 -0.436 0.000 0.811 131 L CB 0.400 41.963 42.059 -0.825 0.000 1.184 131 L HN -0.005 nan 8.230 nan 0.000 0.429 132 F N 3.472 123.450 119.950 0.047 0.000 2.538 132 F HA 0.579 5.107 4.527 0.001 0.000 0.325 132 F C -0.301 175.715 175.800 0.360 0.000 1.066 132 F CA -0.813 57.294 58.000 0.178 0.000 0.946 132 F CB 1.942 41.091 39.000 0.248 0.000 1.199 132 F HN 0.171 nan 8.300 nan 0.000 0.473 133 L N 4.884 126.443 121.223 0.560 0.000 2.343 133 L HA 0.574 4.914 4.340 -0.000 0.000 0.278 133 L C -2.570 174.550 176.870 0.417 0.000 0.996 133 L CA -2.483 52.642 54.840 0.475 0.000 0.831 133 L CB 1.628 43.984 42.059 0.496 0.000 1.232 133 L HN 0.203 nan 8.230 nan 0.000 0.413 134 P HA 0.304 nan 4.420 nan 0.000 0.286 134 P C -1.023 176.397 177.300 0.201 0.000 1.321 134 P CA -0.073 63.185 63.100 0.265 0.000 0.790 134 P CB 0.479 32.306 31.700 0.212 0.000 0.897 135 L N 5.850 127.204 121.223 0.218 0.000 2.344 135 L HA 0.553 4.893 4.340 -0.000 0.000 0.272 135 L C -2.065 174.864 176.870 0.098 0.000 1.035 135 L CA -2.870 52.057 54.840 0.145 0.000 0.807 135 L CB 1.046 43.199 42.059 0.158 0.000 1.237 135 L HN 0.120 nan 8.230 nan 0.000 0.442 136 P HA 0.079 nan 4.420 nan 0.000 0.269 136 P C -0.267 177.035 177.300 0.003 0.000 1.209 136 P CA -0.214 62.902 63.100 0.026 0.000 0.776 136 P CB 0.692 32.398 31.700 0.009 0.000 0.876 137 V N 0.000 119.907 119.914 -0.012 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 137 V CA 0.000 62.270 62.300 -0.050 0.000 1.235 137 V CB 0.000 31.789 31.823 -0.057 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556