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 1twg_1_I DATA FIRST_RESID 1 DATA SEQUENCE MTTFRFcRDc NNMLYPREDK ENNRLLFECR TcSYVEEAGS PLVYRHELIT DATA SEQUENCE NIGETAGVVQ DIGSDPTLPR SDRECPKcHS RENVFFQSQQ RRKDTSMVLF DATA SEQUENCE FVcLScSHIF TSDQKNKRTQ F 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.036 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.613 32.600 0.021 0.000 1.302 2 T N 2.429 117.007 114.554 0.040 0.000 2.940 2 T HA 0.355 4.705 4.350 -0.000 0.000 0.309 2 T C 0.452 175.191 174.700 0.064 0.000 1.056 2 T CA 0.478 62.599 62.100 0.034 0.000 1.137 2 T CB 0.959 69.840 68.868 0.022 0.000 0.976 2 T HN 0.238 nan 8.240 nan 0.000 0.547 3 T N 3.276 117.834 114.554 0.006 0.000 3.077 3 T HA 0.337 4.687 4.350 -0.000 0.000 0.359 3 T C -0.345 174.308 174.700 -0.078 0.000 1.108 3 T CA -0.568 61.559 62.100 0.045 0.000 1.170 3 T CB -0.367 68.528 68.868 0.045 0.000 1.045 3 T HN 0.559 nan 8.240 nan 0.000 0.505 4 F N 3.149 122.978 119.950 -0.203 0.000 1.891 4 F HA -0.254 4.273 4.527 -0.000 0.000 0.205 4 F C 0.884 176.430 175.800 -0.423 0.000 0.957 4 F CA 0.952 58.755 58.000 -0.328 0.000 0.612 4 F CB -0.048 38.810 39.000 -0.237 0.000 0.630 4 F HN 0.411 nan 8.300 nan 0.000 0.712 5 R N 3.916 124.052 120.500 -0.606 0.000 2.750 5 R HA 0.695 5.035 4.340 -0.000 0.000 0.281 5 R C -1.164 174.816 176.300 -0.533 0.000 0.972 5 R CA -1.038 54.805 56.100 -0.427 0.000 0.912 5 R CB 1.977 32.031 30.300 -0.409 0.000 1.187 5 R HN 0.321 nan 8.270 nan 0.000 0.464 6 F N -0.318 119.598 119.950 -0.056 0.000 2.577 6 F HA 0.309 4.836 4.527 -0.000 0.000 0.318 6 F C 0.487 176.237 175.800 -0.083 0.000 1.065 6 F CA -0.849 57.119 58.000 -0.053 0.000 0.929 6 F CB 1.330 40.312 39.000 -0.029 0.000 1.237 6 F HN 0.398 nan 8.300 nan 0.000 0.468 7 c N 3.738 122.380 118.600 0.070 0.000 2.502 7 c HA -0.012 4.558 4.570 -0.000 0.000 0.404 7 c C 2.333 176.285 174.090 -0.231 0.000 1.409 7 c CA 0.102 56.312 56.329 -0.199 0.000 1.648 7 c CB -0.381 42.075 42.510 -0.090 0.000 2.571 7 c HN 1.011 nan 8.230 nan 0.000 0.601 8 R N 2.610 122.806 120.500 -0.506 0.000 2.075 8 R HA -0.073 4.267 4.340 -0.000 0.000 0.232 8 R C 1.329 177.549 176.300 -0.133 0.000 1.126 8 R CA 2.127 58.096 56.100 -0.218 0.000 0.963 8 R CB -0.173 30.043 30.300 -0.140 0.000 0.858 8 R HN 0.826 nan 8.270 nan 0.000 0.435 9 D N 0.306 120.621 120.400 -0.141 0.000 2.146 9 D HA -0.076 4.563 4.640 -0.000 0.000 0.209 9 D C 2.043 178.314 176.300 -0.049 0.000 0.973 9 D CA 1.551 55.515 54.000 -0.060 0.000 0.860 9 D CB -0.442 40.339 40.800 -0.032 0.000 1.015 9 D HN 0.467 nan 8.370 nan 0.000 0.465 10 c N -0.338 118.235 118.600 -0.045 0.000 2.533 10 c HA 0.246 4.816 4.570 -0.000 0.000 0.272 10 c C 1.025 175.105 174.090 -0.017 0.000 1.371 10 c CA -0.449 55.872 56.329 -0.014 0.000 1.758 10 c CB -0.996 41.525 42.510 0.018 0.000 1.972 10 c HN 0.288 nan 8.230 nan 0.000 0.522 11 N N 1.586 120.271 118.700 -0.024 0.000 2.776 11 N HA -0.180 4.560 4.740 -0.000 0.000 0.250 11 N C -0.723 174.836 175.510 0.081 0.000 1.112 11 N CA 0.713 53.742 53.050 -0.035 0.000 0.733 11 N CB -2.113 36.298 38.487 -0.126 0.000 1.097 11 N HN 0.826 nan 8.380 nan 0.000 0.558 12 N N -0.397 118.396 118.700 0.154 0.000 2.477 12 N HA 0.384 5.124 4.740 -0.000 0.000 0.284 12 N C 0.264 175.939 175.510 0.275 0.000 1.182 12 N CA -0.665 52.505 53.050 0.199 0.000 0.949 12 N CB 0.763 39.329 38.487 0.131 0.000 1.204 12 N HN 0.122 nan 8.380 nan 0.000 0.526 13 M N 1.675 121.354 119.600 0.131 0.000 2.250 13 M HA 0.119 4.599 4.480 -0.000 0.000 0.325 13 M C -0.925 175.151 176.300 -0.373 0.000 1.084 13 M CA 0.261 55.421 55.300 -0.234 0.000 1.161 13 M CB 0.400 32.793 32.600 -0.346 0.000 1.481 13 M HN 0.327 nan 8.290 nan 0.000 0.449 14 L N 3.644 124.597 121.223 -0.450 0.000 2.343 14 L HA 0.435 4.775 4.340 -0.000 0.000 0.275 14 L C -1.411 175.291 176.870 -0.280 0.000 1.056 14 L CA -0.797 53.889 54.840 -0.257 0.000 0.804 14 L CB 1.043 43.031 42.059 -0.119 0.000 1.203 14 L HN 0.607 nan 8.230 nan 0.000 0.440 15 Y N 0.918 121.336 120.300 0.196 0.000 2.462 15 Y HA 0.427 4.977 4.550 -0.000 0.000 0.346 15 Y C -2.272 173.751 175.900 0.206 0.000 0.976 15 Y CA -2.661 55.559 58.100 0.200 0.000 1.044 15 Y CB 1.531 40.036 38.460 0.075 0.000 1.230 15 Y HN 0.390 nan 8.280 nan 0.000 0.455 16 P HA 0.292 nan 4.420 nan 0.000 0.272 16 P C -0.886 176.300 177.300 -0.191 0.000 1.223 16 P CA -0.359 62.483 63.100 -0.430 0.000 0.784 16 P CB 0.736 32.191 31.700 -0.408 0.000 0.923 17 R N 0.867 121.206 120.500 -0.267 0.000 2.604 17 R HA 0.264 4.604 4.340 -0.000 0.000 0.270 17 R C -0.656 175.549 176.300 -0.158 0.000 1.052 17 R CA -0.841 55.171 56.100 -0.147 0.000 0.902 17 R CB 1.212 31.463 30.300 -0.082 0.000 1.233 17 R HN 0.591 nan 8.270 nan 0.000 0.455 18 E N 1.391 121.525 120.200 -0.111 0.000 2.229 18 E HA 0.098 4.448 4.350 -0.000 0.000 0.283 18 E C -0.731 175.828 176.600 -0.069 0.000 1.030 18 E CA -0.468 55.876 56.400 -0.093 0.000 0.836 18 E CB 0.962 30.618 29.700 -0.074 0.000 1.068 18 E HN 0.309 nan 8.360 nan 0.000 0.401 19 D N 4.391 124.754 120.400 -0.063 0.000 2.383 19 D HA 0.031 4.671 4.640 -0.000 0.000 0.245 19 D C 0.380 176.658 176.300 -0.037 0.000 1.263 19 D CA 0.143 54.117 54.000 -0.044 0.000 0.936 19 D CB 0.629 41.405 40.800 -0.041 0.000 1.053 19 D HN 0.511 nan 8.370 nan 0.000 0.507 20 K N 1.976 122.356 120.400 -0.033 0.000 2.103 20 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 20 K C 1.607 178.193 176.600 -0.024 0.000 1.048 20 K CA 1.093 57.362 56.287 -0.029 0.000 0.930 20 K CB 0.257 32.742 32.500 -0.026 0.000 0.716 20 K HN 0.487 nan 8.250 nan 0.000 0.444 21 E N 0.137 120.324 120.200 -0.021 0.000 2.106 21 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 21 E C 1.135 177.724 176.600 -0.017 0.000 0.984 21 E CA 0.759 57.148 56.400 -0.018 0.000 0.806 21 E CB 0.100 29.790 29.700 -0.015 0.000 0.750 21 E HN 0.310 nan 8.360 nan 0.000 0.458 22 N N 0.613 119.301 118.700 -0.020 0.000 2.187 22 N HA 0.031 4.771 4.740 -0.000 0.000 0.212 22 N C -0.650 174.848 175.510 -0.020 0.000 1.152 22 N CA -0.001 53.039 53.050 -0.018 0.000 0.872 22 N CB 0.611 39.088 38.487 -0.017 0.000 1.025 22 N HN 0.077 nan 8.380 nan 0.000 0.514 23 N N 1.640 120.325 118.700 -0.024 0.000 2.708 23 N HA -0.172 4.568 4.740 -0.000 0.000 0.255 23 N C -0.776 174.716 175.510 -0.030 0.000 1.046 23 N CA 0.894 53.928 53.050 -0.027 0.000 0.715 23 N CB -0.765 37.710 38.487 -0.021 0.000 0.895 23 N HN 0.492 nan 8.380 nan 0.000 0.545 24 R N -0.420 120.057 120.500 -0.038 0.000 2.867 24 R HA 0.624 4.964 4.340 -0.000 0.000 0.268 24 R C -0.584 175.674 176.300 -0.069 0.000 1.014 24 R CA -1.071 55.003 56.100 -0.044 0.000 0.946 24 R CB 1.117 31.397 30.300 -0.035 0.000 1.208 24 R HN 0.023 nan 8.270 nan 0.000 0.477 25 L N 2.132 123.308 121.223 -0.079 0.000 2.257 25 L HA 0.421 4.761 4.340 -0.000 0.000 0.290 25 L C -1.192 175.579 176.870 -0.166 0.000 1.044 25 L CA -0.087 54.666 54.840 -0.145 0.000 0.810 25 L CB 0.752 42.711 42.059 -0.167 0.000 1.193 25 L HN 0.444 nan 8.230 nan 0.000 0.425 26 L N 4.816 125.912 121.223 -0.212 0.000 2.330 26 L HA 0.500 4.840 4.340 -0.000 0.000 0.271 26 L C -0.928 175.775 176.870 -0.280 0.000 1.013 26 L CA -0.614 54.144 54.840 -0.137 0.000 0.816 26 L CB 1.549 43.561 42.059 -0.079 0.000 1.287 26 L HN 0.404 nan 8.230 nan 0.000 0.435 27 F N 0.910 120.851 119.950 -0.016 0.000 2.385 27 F HA 0.305 4.832 4.527 -0.000 0.000 0.360 27 F C 0.559 176.379 175.800 0.034 0.000 1.122 27 F CA -0.526 57.474 58.000 0.000 0.000 1.090 27 F CB 1.176 40.164 39.000 -0.020 0.000 1.150 27 F HN 0.482 nan 8.300 nan 0.000 0.472 28 E N 2.059 122.409 120.200 0.251 0.000 2.281 28 E HA 0.604 4.954 4.350 -0.000 0.000 0.257 28 E C -1.365 175.390 176.600 0.257 0.000 0.971 28 E CA -0.986 55.536 56.400 0.203 0.000 0.839 28 E CB 1.817 31.595 29.700 0.130 0.000 1.238 28 E HN 0.541 nan 8.360 nan 0.000 0.412 29 C N 0.485 119.931 119.300 0.243 0.000 2.365 29 C HA 0.455 4.915 4.460 -0.000 0.000 0.349 29 C C 1.129 176.257 174.990 0.231 0.000 1.191 29 C CA -0.565 58.601 59.018 0.247 0.000 2.114 29 C CB 0.398 28.259 27.740 0.200 0.000 2.367 29 C HN 0.863 nan 8.230 nan 0.000 0.530 30 R N 1.716 122.383 120.500 0.279 0.000 2.300 30 R HA 0.047 4.387 4.340 -0.000 0.000 0.199 30 R C 1.382 177.748 176.300 0.110 0.000 0.920 30 R CA 0.623 56.820 56.100 0.162 0.000 1.046 30 R CB 0.026 30.383 30.300 0.094 0.000 0.984 30 R HN 0.742 nan 8.270 nan 0.000 0.493 31 T N 0.127 114.755 114.554 0.123 0.000 3.021 31 T HA 0.063 4.413 4.350 -0.000 0.000 0.245 31 T C 1.109 175.854 174.700 0.074 0.000 1.028 31 T CA 0.459 62.613 62.100 0.090 0.000 1.139 31 T CB 0.232 69.160 68.868 0.100 0.000 0.884 31 T HN 0.213 nan 8.240 nan 0.000 0.457 32 c N 0.835 119.486 118.600 0.085 0.000 2.484 32 c HA 0.624 5.194 4.570 -0.000 0.000 0.409 32 c C 1.426 175.574 174.090 0.096 0.000 1.434 32 c CA -0.792 55.587 56.329 0.084 0.000 1.913 32 c CB 0.964 43.535 42.510 0.101 0.000 2.028 32 c HN 0.244 nan 8.230 nan 0.000 0.516 33 S N -1.232 114.528 115.700 0.100 0.000 2.651 33 S HA 0.165 4.635 4.470 -0.000 0.000 0.246 33 S C -0.387 174.289 174.600 0.127 0.000 1.039 33 S CA -0.190 58.064 58.200 0.090 0.000 1.013 33 S CB -0.526 62.709 63.200 0.058 0.000 0.861 33 S HN 0.652 nan 8.310 nan 0.000 0.485 34 Y N 3.416 123.749 120.300 0.054 0.000 2.620 34 Y HA 0.289 4.839 4.550 -0.000 0.000 0.330 34 Y C 0.133 176.074 175.900 0.068 0.000 1.186 34 Y CA 0.082 58.217 58.100 0.058 0.000 1.467 34 Y CB 0.394 38.891 38.460 0.061 0.000 1.262 34 Y HN 0.163 nan 8.280 nan 0.000 0.550 35 V N 3.123 122.902 119.914 -0.226 0.000 3.078 35 V HA 0.817 4.937 4.120 -0.000 0.000 0.311 35 V C -1.201 174.630 176.094 -0.439 0.000 1.138 35 V CA -0.952 61.219 62.300 -0.215 0.000 1.007 35 V CB 1.911 33.675 31.823 -0.098 0.000 1.045 35 V HN 0.849 nan 8.190 nan 0.000 0.432 36 E N 0.657 120.762 120.200 -0.158 0.000 2.401 36 E HA 0.495 4.845 4.350 -0.000 0.000 0.280 36 E C -1.253 175.380 176.600 0.055 0.000 1.039 36 E CA -1.011 55.359 56.400 -0.050 0.000 0.814 36 E CB 2.055 31.741 29.700 -0.024 0.000 1.275 36 E HN 0.918 nan 8.360 nan 0.000 0.448 37 E N 1.000 121.230 120.200 0.050 0.000 2.280 37 E HA 0.635 4.985 4.350 -0.000 0.000 0.261 37 E C -0.650 176.022 176.600 0.119 0.000 1.088 37 E CA -1.140 55.289 56.400 0.049 0.000 0.915 37 E CB 1.197 30.913 29.700 0.025 0.000 1.141 37 E HN 0.549 nan 8.360 nan 0.000 0.433 38 A N 0.780 123.670 122.820 0.116 0.000 2.301 38 A HA 0.488 4.808 4.320 -0.000 0.000 0.312 38 A C 0.946 178.599 177.584 0.115 0.000 1.182 38 A CA -0.069 52.089 52.037 0.201 0.000 0.826 38 A CB 0.991 20.070 19.000 0.132 0.000 1.134 38 A HN 0.783 nan 8.150 nan 0.000 0.501 39 G N 1.175 110.045 108.800 0.117 0.000 2.433 39 G HA2 0.119 4.079 3.960 -0.000 0.000 0.216 39 G HA3 0.119 4.079 3.960 -0.000 0.000 0.216 39 G C 0.957 175.895 174.900 0.063 0.000 1.186 39 G CA 1.527 46.669 45.100 0.071 0.000 0.779 39 G HN 1.443 nan 8.290 nan 0.000 0.543 40 S N -0.659 115.089 115.700 0.081 0.000 2.745 40 S HA 0.646 5.116 4.470 -0.000 0.000 0.306 40 S C -2.336 172.305 174.600 0.067 0.000 1.137 40 S CA -0.754 57.484 58.200 0.063 0.000 0.900 40 S CB 2.157 65.388 63.200 0.051 0.000 1.176 40 S HN -0.017 nan 8.310 nan 0.000 0.520 41 P HA 0.299 nan 4.420 nan 0.000 0.262 41 P C -0.247 177.075 177.300 0.037 0.000 1.304 41 P CA -0.128 62.988 63.100 0.026 0.000 0.859 41 P CB -0.135 31.572 31.700 0.012 0.000 1.310 42 L N 0.819 122.075 121.223 0.055 0.000 2.342 42 L HA 0.134 4.474 4.340 -0.000 0.000 0.285 42 L C 1.078 178.003 176.870 0.093 0.000 1.095 42 L CA 0.122 55.003 54.840 0.069 0.000 0.843 42 L CB 0.758 42.852 42.059 0.059 0.000 1.201 42 L HN -0.289 nan 8.230 nan 0.000 0.445 43 V N 5.778 125.753 119.914 0.101 0.000 3.565 43 V HA 0.171 4.291 4.120 -0.000 0.000 0.260 43 V C -0.390 175.805 176.094 0.169 0.000 1.231 43 V CA 0.143 62.520 62.300 0.128 0.000 1.100 43 V CB -0.500 31.376 31.823 0.088 0.000 0.807 43 V HN 0.788 nan 8.190 nan 0.000 0.454 44 Y N -0.143 120.174 120.300 0.028 0.000 2.465 44 Y HA 0.652 5.202 4.550 -0.000 0.000 0.323 44 Y C -0.978 174.956 175.900 0.057 0.000 1.191 44 Y CA -1.194 56.930 58.100 0.040 0.000 1.082 44 Y CB 1.145 39.631 38.460 0.043 0.000 1.334 44 Y HN 0.016 nan 8.280 nan 0.000 0.449 45 R N 3.245 123.582 120.500 -0.271 0.000 2.673 45 R HA 0.516 4.856 4.340 -0.000 0.000 0.281 45 R C -2.376 173.597 176.300 -0.544 0.000 0.991 45 R CA -0.732 55.171 56.100 -0.327 0.000 0.896 45 R CB 1.236 31.464 30.300 -0.120 0.000 1.201 45 R HN 0.716 nan 8.270 nan 0.000 0.457 46 H N 1.830 120.680 119.070 -0.367 0.000 3.239 46 H HA 0.313 4.869 4.556 -0.000 0.000 0.320 46 H C -1.386 173.893 175.328 -0.083 0.000 1.074 46 H CA -0.641 55.269 56.048 -0.230 0.000 1.553 46 H CB 0.889 30.598 29.762 -0.088 0.000 1.752 46 H HN 0.665 nan 8.280 nan 0.000 0.513 47 E N 6.374 126.646 120.200 0.120 0.000 2.089 47 E HA 0.146 4.496 4.350 -0.000 0.000 0.284 47 E C 0.968 177.558 176.600 -0.016 0.000 1.023 47 E CA -0.369 56.036 56.400 0.009 0.000 0.819 47 E CB 1.599 31.311 29.700 0.020 0.000 1.076 47 E HN 0.611 nan 8.360 nan 0.000 0.396 48 L N 2.479 123.609 121.223 -0.154 0.000 2.179 48 L HA 0.121 4.461 4.340 -0.000 0.000 0.208 48 L C 0.999 177.860 176.870 -0.016 0.000 1.096 48 L CA 0.791 55.576 54.840 -0.092 0.000 0.779 48 L CB -0.122 41.848 42.059 -0.148 0.000 0.922 48 L HN 0.485 nan 8.230 nan 0.000 0.443 49 I N 0.403 120.964 120.570 -0.016 0.000 2.371 49 I HA 0.205 4.375 4.170 -0.000 0.000 0.282 49 I C -0.268 175.863 176.117 0.023 0.000 1.031 49 I CA 0.061 61.367 61.300 0.010 0.000 1.180 49 I CB 1.616 39.621 38.000 0.008 0.000 1.336 49 I HN -0.068 nan 8.210 nan 0.000 0.467 50 T N 3.365 117.939 114.554 0.035 0.000 2.887 50 T HA 0.371 4.721 4.350 -0.000 0.000 0.288 50 T C 0.464 175.192 174.700 0.048 0.000 1.021 50 T CA -0.448 61.675 62.100 0.038 0.000 1.000 50 T CB 1.208 70.098 68.868 0.036 0.000 1.034 50 T HN 0.549 nan 8.240 nan 0.000 0.467 51 N N 2.322 121.053 118.700 0.052 0.000 2.254 51 N HA 0.249 4.989 4.740 -0.000 0.000 0.190 51 N C -0.040 175.504 175.510 0.056 0.000 1.107 51 N CA -0.185 52.909 53.050 0.073 0.000 0.869 51 N CB 0.293 38.840 38.487 0.100 0.000 0.983 51 N HN 0.461 nan 8.380 nan 0.000 0.487 52 I N 0.792 121.384 120.570 0.036 0.000 2.533 52 I HA 0.159 4.329 4.170 -0.000 0.000 0.284 52 I C 1.504 177.627 176.117 0.011 0.000 1.109 52 I CA 0.690 62.003 61.300 0.023 0.000 1.412 52 I CB -0.120 37.889 38.000 0.015 0.000 1.396 52 I HN 0.395 nan 8.210 nan 0.000 0.543 53 G N 4.893 113.693 108.800 0.000 0.000 2.176 53 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.232 53 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.232 53 G C 0.877 175.740 174.900 -0.062 0.000 0.986 53 G CA 0.175 45.258 45.100 -0.027 0.000 0.643 53 G HN 0.606 nan 8.290 nan 0.000 0.522 54 E N -0.489 119.667 120.200 -0.073 0.000 2.130 54 E HA -0.104 4.246 4.350 -0.000 0.000 0.196 54 E C 1.944 178.322 176.600 -0.370 0.000 0.998 54 E CA 1.582 57.847 56.400 -0.225 0.000 0.806 54 E CB -0.033 29.527 29.700 -0.234 0.000 0.738 54 E HN 0.380 nan 8.360 nan 0.000 0.459 55 T N -0.519 113.896 114.554 -0.232 0.000 3.145 55 T HA 0.310 4.660 4.350 -0.000 0.000 0.281 55 T C -0.309 174.339 174.700 -0.088 0.000 1.003 55 T CA 0.072 62.064 62.100 -0.181 0.000 0.901 55 T CB 0.397 69.177 68.868 -0.147 0.000 1.112 55 T HN 0.167 nan 8.240 nan 0.000 0.535 56 A N 0.655 123.410 122.820 -0.108 0.000 2.572 56 A HA 0.434 4.754 4.320 -0.000 0.000 0.256 56 A C 1.550 179.020 177.584 -0.190 0.000 1.041 56 A CA 0.937 52.904 52.037 -0.118 0.000 0.790 56 A CB -0.828 18.113 19.000 -0.098 0.000 0.947 56 A HN 0.916 nan 8.150 nan 0.000 0.518 57 G N 1.238 109.940 108.800 -0.162 0.000 2.183 57 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.168 57 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.168 57 G C 0.048 174.854 174.900 -0.156 0.000 1.008 57 G CA -0.112 44.873 45.100 -0.192 0.000 0.677 57 G HN 1.319 nan 8.290 nan 0.000 0.498 58 V N 1.623 121.486 119.914 -0.085 0.000 2.387 58 V HA 0.543 4.663 4.120 -0.000 0.000 0.260 58 V C 0.466 176.552 176.094 -0.012 0.000 1.054 58 V CA -0.135 62.159 62.300 -0.010 0.000 0.967 58 V CB 1.177 33.033 31.823 0.055 0.000 1.036 58 V HN 0.214 nan 8.190 nan 0.000 0.481 59 V N 4.562 124.464 119.914 -0.020 0.000 2.960 59 V HA 0.260 4.380 4.120 -0.000 0.000 0.315 59 V C 0.961 177.057 176.094 0.003 0.000 1.087 59 V CA -0.439 61.852 62.300 -0.015 0.000 0.982 59 V CB 2.202 34.001 31.823 -0.039 0.000 1.039 59 V HN 0.817 nan 8.190 nan 0.000 0.437 60 Q N 1.863 121.667 119.800 0.007 0.000 2.133 60 Q HA -0.214 4.126 4.340 -0.000 0.000 0.208 60 Q C 0.969 176.976 176.000 0.013 0.000 0.991 60 Q CA 2.455 58.266 55.803 0.015 0.000 0.867 60 Q CB -0.257 28.488 28.738 0.011 0.000 0.911 60 Q HN 0.821 nan 8.270 nan 0.000 0.417 61 D N -0.600 119.800 120.400 0.001 0.000 2.400 61 D HA 0.061 4.701 4.640 -0.000 0.000 0.243 61 D C 0.959 177.255 176.300 -0.006 0.000 1.184 61 D CA 0.015 54.014 54.000 -0.002 0.000 0.853 61 D CB -0.244 40.550 40.800 -0.010 0.000 0.944 61 D HN 0.360 nan 8.370 nan 0.000 0.501 62 I N -0.153 120.418 120.570 0.001 0.000 2.567 62 I HA -0.102 4.068 4.170 -0.000 0.000 0.257 62 I C 1.974 178.095 176.117 0.007 0.000 1.184 62 I CA 0.958 62.255 61.300 -0.005 0.000 1.451 62 I CB 0.307 38.312 38.000 0.008 0.000 1.089 62 I HN 0.133 nan 8.210 nan 0.000 0.441 63 G N -0.798 108.015 108.800 0.022 0.000 2.777 63 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.211 63 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.211 63 G C 1.388 176.297 174.900 0.016 0.000 1.149 63 G CA 0.540 45.657 45.100 0.029 0.000 0.785 63 G HN 0.513 nan 8.290 nan 0.000 0.536 64 S N -0.090 115.613 115.700 0.005 0.000 2.605 64 S HA 0.095 4.565 4.470 -0.000 0.000 0.217 64 S C 0.258 174.851 174.600 -0.013 0.000 0.958 64 S CA -0.266 57.933 58.200 -0.002 0.000 0.919 64 S CB 0.305 63.502 63.200 -0.004 0.000 0.780 64 S HN 0.180 nan 8.310 nan 0.000 0.507 65 D N 2.929 123.317 120.400 -0.020 0.000 2.347 65 D HA 0.278 4.918 4.640 -0.000 0.000 0.235 65 D C -1.758 174.520 176.300 -0.037 0.000 1.149 65 D CA -2.285 51.692 54.000 -0.039 0.000 0.850 65 D CB 1.657 42.420 40.800 -0.062 0.000 1.061 65 D HN 0.040 nan 8.370 nan 0.000 0.487 66 P HA -0.016 nan 4.420 nan 0.000 0.240 66 P C 1.044 178.319 177.300 -0.041 0.000 1.190 66 P CA 0.552 63.634 63.100 -0.030 0.000 0.781 66 P CB -0.047 31.638 31.700 -0.025 0.000 0.931 67 T N -3.168 111.354 114.554 -0.054 0.000 3.160 67 T HA 0.079 4.429 4.350 -0.000 0.000 0.257 67 T C 0.687 175.331 174.700 -0.094 0.000 1.147 67 T CA 0.190 62.249 62.100 -0.069 0.000 1.064 67 T CB -0.620 68.206 68.868 -0.070 0.000 0.949 67 T HN -0.019 nan 8.240 nan 0.000 0.526 68 L N 2.832 123.997 121.223 -0.096 0.000 2.307 68 L HA 0.478 4.818 4.340 -0.000 0.000 0.282 68 L C -2.047 174.707 176.870 -0.195 0.000 1.051 68 L CA -2.760 51.996 54.840 -0.140 0.000 0.804 68 L CB 1.538 43.542 42.059 -0.091 0.000 1.197 68 L HN 0.030 nan 8.230 nan 0.000 0.431 69 P HA 0.234 nan 4.420 nan 0.000 0.274 69 P C -1.285 175.857 177.300 -0.264 0.000 1.237 69 P CA -0.460 62.385 63.100 -0.424 0.000 0.793 69 P CB 0.843 32.059 31.700 -0.806 0.000 0.977 70 R N 0.502 121.027 120.500 0.043 0.000 2.740 70 R HA 0.619 4.959 4.340 -0.000 0.000 0.282 70 R C -0.024 176.488 176.300 0.352 0.000 0.969 70 R CA -0.686 55.557 56.100 0.237 0.000 0.918 70 R CB 1.922 32.306 30.300 0.141 0.000 1.175 70 R HN 0.649 nan 8.270 nan 0.000 0.464 71 S N -0.845 115.071 115.700 0.360 0.000 2.671 71 S HA 0.257 4.727 4.470 -0.000 0.000 0.299 71 S C -0.055 174.639 174.600 0.157 0.000 1.116 71 S CA -0.863 57.489 58.200 0.252 0.000 0.912 71 S CB 1.790 65.103 63.200 0.188 0.000 1.130 71 S HN 0.651 nan 8.310 nan 0.000 0.501 72 D N -0.387 120.069 120.400 0.093 0.000 2.395 72 D HA 0.110 4.750 4.640 -0.000 0.000 0.226 72 D C 0.346 176.661 176.300 0.025 0.000 1.146 72 D CA -0.446 53.589 54.000 0.058 0.000 0.830 72 D CB -0.290 40.536 40.800 0.044 0.000 0.958 72 D HN 0.364 nan 8.370 nan 0.000 0.501 73 R N 0.680 121.178 120.500 -0.003 0.000 2.811 73 R HA 0.145 4.485 4.340 -0.000 0.000 0.265 73 R C 0.445 176.736 176.300 -0.016 0.000 1.026 73 R CA 0.182 56.243 56.100 -0.066 0.000 1.142 73 R CB 0.674 30.831 30.300 -0.240 0.000 1.027 73 R HN 0.338 nan 8.270 nan 0.000 0.465 74 E N 1.262 121.415 120.200 -0.078 0.000 2.191 74 E HA 0.199 4.549 4.350 -0.000 0.000 0.274 74 E C -0.778 175.638 176.600 -0.306 0.000 0.948 74 E CA -0.944 55.393 56.400 -0.105 0.000 0.802 74 E CB 1.021 30.681 29.700 -0.066 0.000 1.137 74 E HN 0.670 nan 8.360 nan 0.000 0.397 75 C N 3.370 122.462 119.300 -0.346 0.000 2.536 75 C HA 0.348 4.808 4.460 -0.000 0.000 0.396 75 C C -1.203 173.479 174.990 -0.513 0.000 1.279 75 C CA -1.404 57.223 59.018 -0.652 0.000 2.148 75 C CB 0.237 27.709 27.740 -0.447 0.000 2.584 75 C HN 0.740 nan 8.230 nan 0.000 0.579 76 P HA -0.176 nan 4.420 nan 0.000 0.219 76 P C 1.492 178.579 177.300 -0.355 0.000 1.145 76 P CA 1.692 64.623 63.100 -0.283 0.000 0.813 76 P CB 0.127 31.729 31.700 -0.165 0.000 0.771 77 K N -1.452 118.684 120.400 -0.440 0.000 2.161 77 K HA 0.003 4.323 4.320 -0.000 0.000 0.205 77 K C 1.858 178.157 176.600 -0.502 0.000 1.035 77 K CA 1.169 57.198 56.287 -0.430 0.000 0.970 77 K CB -0.226 32.035 32.500 -0.398 0.000 0.866 77 K HN 0.175 nan 8.250 nan 0.000 0.461 78 c N 0.587 118.943 118.600 -0.407 0.000 2.481 78 c HA 0.184 4.754 4.570 -0.000 0.000 0.275 78 c C 0.720 174.603 174.090 -0.344 0.000 1.419 78 c CA -0.251 55.917 56.329 -0.268 0.000 1.773 78 c CB -1.207 41.244 42.510 -0.099 0.000 1.862 78 c HN 0.574 nan 8.230 nan 0.000 0.530 79 H N -0.353 118.674 119.070 -0.072 0.000 3.538 79 H HA -0.204 4.352 4.556 -0.000 0.000 0.237 79 H C 0.865 176.165 175.328 -0.045 0.000 1.048 79 H CA 1.330 57.336 56.048 -0.069 0.000 1.204 79 H CB -1.950 27.775 29.762 -0.060 0.000 1.226 79 H HN 0.599 nan 8.280 nan 0.000 0.318 80 S N 0.690 116.363 115.700 -0.046 0.000 2.642 80 S HA 0.048 4.517 4.470 -0.000 0.000 0.308 80 S C 1.168 175.776 174.600 0.013 0.000 1.255 80 S CA 0.075 58.272 58.200 -0.005 0.000 1.057 80 S CB 0.245 63.450 63.200 0.007 0.000 0.785 80 S HN 0.463 nan 8.310 nan 0.000 0.500 81 R N 3.193 123.713 120.500 0.035 0.000 2.997 81 R HA 0.332 4.672 4.340 -0.000 0.000 0.358 81 R C -0.639 175.706 176.300 0.075 0.000 1.191 81 R CA -0.375 55.755 56.100 0.051 0.000 1.113 81 R CB 0.446 30.767 30.300 0.034 0.000 1.433 81 R HN 0.398 nan 8.270 nan 0.000 0.584 82 E N 2.206 122.459 120.200 0.089 0.000 2.255 82 E HA 0.247 4.597 4.350 -0.000 0.000 0.245 82 E C -1.001 175.688 176.600 0.147 0.000 0.909 82 E CA -0.459 56.004 56.400 0.104 0.000 0.747 82 E CB 1.083 30.829 29.700 0.076 0.000 1.215 82 E HN 0.306 nan 8.360 nan 0.000 0.424 83 N N 1.140 119.951 118.700 0.186 0.000 2.292 83 N HA 0.403 5.143 4.740 -0.000 0.000 0.303 83 N C -0.691 174.958 175.510 0.231 0.000 1.140 83 N CA -0.583 52.611 53.050 0.240 0.000 0.788 83 N CB 2.490 41.176 38.487 0.331 0.000 1.361 83 N HN 0.078 nan 8.380 nan 0.000 0.489 84 V N 1.390 121.432 119.914 0.213 0.000 2.769 84 V HA 0.673 4.793 4.120 -0.000 0.000 0.312 84 V C -1.112 175.128 176.094 0.244 0.000 1.058 84 V CA -0.640 61.780 62.300 0.201 0.000 0.952 84 V CB 1.286 33.194 31.823 0.143 0.000 1.019 84 V HN 0.660 nan 8.190 nan 0.000 0.445 85 F N 4.099 124.046 119.950 -0.006 0.000 2.599 85 F HA 0.933 5.460 4.527 -0.000 0.000 0.311 85 F C -1.202 174.557 175.800 -0.069 0.000 1.076 85 F CA -1.389 56.435 58.000 -0.293 0.000 0.937 85 F CB 1.650 40.252 39.000 -0.662 0.000 1.282 85 F HN 0.439 nan 8.300 nan 0.000 0.460 86 F N -0.852 119.054 119.950 -0.074 0.000 2.685 86 F HA 0.647 5.174 4.527 -0.000 0.000 0.315 86 F C -0.977 174.840 175.800 0.029 0.000 1.126 86 F CA -1.365 56.590 58.000 -0.075 0.000 0.950 86 F CB 1.214 40.153 39.000 -0.102 0.000 1.360 86 F HN 0.631 nan 8.300 nan 0.000 0.469 87 Q N 0.171 120.173 119.800 0.337 0.000 2.185 87 Q HA 0.366 4.706 4.340 -0.000 0.000 0.225 87 Q C -0.216 176.013 176.000 0.381 0.000 0.983 87 Q CA -1.110 54.863 55.803 0.283 0.000 0.950 87 Q CB 1.462 30.290 28.738 0.150 0.000 1.176 87 Q HN 0.770 nan 8.270 nan 0.000 0.510 88 S N 0.553 116.450 115.700 0.328 0.000 2.575 88 S HA -0.077 4.393 4.470 -0.000 0.000 0.295 88 S C 0.707 175.378 174.600 0.118 0.000 1.267 88 S CA -0.081 58.250 58.200 0.219 0.000 1.074 88 S CB 0.340 63.667 63.200 0.211 0.000 0.829 88 S HN 0.444 nan 8.310 nan 0.000 0.497 89 Q N 2.925 122.743 119.800 0.030 0.000 2.403 89 Q HA 0.089 4.429 4.340 -0.000 0.000 0.203 89 Q C 0.684 176.665 176.000 -0.033 0.000 0.932 89 Q CA 0.252 56.035 55.803 -0.034 0.000 0.945 89 Q CB -0.052 28.615 28.738 -0.119 0.000 1.045 89 Q HN 0.748 nan 8.270 nan 0.000 0.511 90 Q N 1.023 120.816 119.800 -0.012 0.000 2.624 90 Q HA 0.039 4.379 4.340 -0.000 0.000 0.256 90 Q C 0.019 176.023 176.000 0.006 0.000 1.119 90 Q CA 0.643 56.447 55.803 0.001 0.000 0.995 90 Q CB 0.535 29.288 28.738 0.025 0.000 1.318 90 Q HN 0.004 nan 8.270 nan 0.000 0.534 91 R N 1.788 122.292 120.500 0.006 0.000 2.607 91 R HA 0.356 4.696 4.340 -0.000 0.000 0.278 91 R C -0.848 175.460 176.300 0.013 0.000 1.637 91 R CA -0.260 55.844 56.100 0.008 0.000 1.325 91 R CB 1.064 31.362 30.300 -0.004 0.000 1.211 91 R HN 0.473 nan 8.270 nan 0.000 0.565 92 R N 0.593 121.107 120.500 0.023 0.000 2.711 92 R HA 0.331 4.671 4.340 -0.000 0.000 0.284 92 R C 0.814 177.131 176.300 0.027 0.000 0.968 92 R CA -0.593 55.523 56.100 0.026 0.000 0.924 92 R CB 1.888 32.207 30.300 0.031 0.000 1.162 92 R HN 0.231 nan 8.270 nan 0.000 0.465 93 K N 0.573 120.987 120.400 0.023 0.000 2.097 93 K HA -0.167 4.152 4.320 -0.000 0.000 0.206 93 K C 0.621 177.236 176.600 0.025 0.000 1.049 93 K CA 2.063 58.363 56.287 0.021 0.000 0.933 93 K CB 0.090 32.600 32.500 0.018 0.000 0.717 93 K HN 0.607 nan 8.250 nan 0.000 0.442 94 D N -1.263 119.155 120.400 0.029 0.000 2.433 94 D HA 0.004 4.644 4.640 -0.000 0.000 0.211 94 D C 0.048 176.371 176.300 0.038 0.000 1.114 94 D CA -0.247 53.771 54.000 0.031 0.000 0.837 94 D CB 0.272 41.088 40.800 0.026 0.000 0.984 94 D HN -0.262 nan 8.370 nan 0.000 0.505 95 T N 0.841 115.422 114.554 0.045 0.000 2.937 95 T HA 0.233 4.583 4.350 -0.000 0.000 0.316 95 T C 0.506 175.240 174.700 0.057 0.000 1.079 95 T CA 0.084 62.221 62.100 0.061 0.000 1.131 95 T CB 0.704 69.612 68.868 0.067 0.000 1.000 95 T HN 0.395 nan 8.240 nan 0.000 0.549 96 S N 3.002 118.742 115.700 0.068 0.000 2.669 96 S HA 0.429 4.899 4.470 -0.000 0.000 0.270 96 S C 0.644 175.271 174.600 0.047 0.000 1.225 96 S CA -0.889 57.340 58.200 0.048 0.000 0.991 96 S CB 0.791 64.014 63.200 0.039 0.000 0.987 96 S HN 0.691 nan 8.310 nan 0.000 0.552 97 M N 1.606 121.219 119.600 0.021 0.000 2.655 97 M HA 0.271 4.751 4.480 -0.000 0.000 0.311 97 M C 0.080 176.371 176.300 -0.016 0.000 1.229 97 M CA -0.261 55.052 55.300 0.022 0.000 0.972 97 M CB 0.705 33.314 32.600 0.015 0.000 1.366 97 M HN 0.616 nan 8.290 nan 0.000 0.500 98 V N 1.682 121.569 119.914 -0.044 0.000 3.032 98 V HA 0.071 4.191 4.120 -0.000 0.000 0.307 98 V C 0.055 176.005 176.094 -0.240 0.000 1.097 98 V CA 0.219 62.422 62.300 -0.162 0.000 1.191 98 V CB 0.649 32.334 31.823 -0.231 0.000 0.964 98 V HN 0.300 nan 8.190 nan 0.000 0.494 99 L N 5.815 126.803 121.223 -0.393 0.000 2.307 99 L HA 0.516 4.856 4.340 -0.000 0.000 0.282 99 L C -1.105 175.235 176.870 -0.883 0.000 1.051 99 L CA -0.261 54.236 54.840 -0.571 0.000 0.804 99 L CB 1.237 42.844 42.059 -0.753 0.000 1.197 99 L HN 0.529 nan 8.230 nan 0.000 0.431 100 F N 2.075 121.450 119.950 -0.958 0.000 2.518 100 F HA 0.505 5.032 4.527 -0.000 0.000 0.323 100 F C -0.309 174.669 175.800 -1.371 0.000 1.129 100 F CA -0.589 56.766 58.000 -1.074 0.000 0.920 100 F CB 1.297 39.637 39.000 -1.101 0.000 1.160 100 F HN 0.113 nan 8.300 nan 0.000 0.440 101 F N 2.006 121.492 119.950 -0.774 0.000 2.450 101 F HA 0.745 5.272 4.527 -0.000 0.000 0.332 101 F C -0.284 175.142 175.800 -0.623 0.000 1.093 101 F CA -1.233 56.303 58.000 -0.773 0.000 1.003 101 F CB 1.839 40.059 39.000 -1.301 0.000 1.151 101 F HN 0.031 nan 8.300 nan 0.000 0.474 102 V N 2.296 122.181 119.914 -0.049 0.000 2.447 102 V HA 0.167 4.287 4.120 -0.000 0.000 0.292 102 V C -0.489 175.703 176.094 0.163 0.000 1.021 102 V CA -1.068 61.272 62.300 0.066 0.000 0.850 102 V CB 1.469 33.373 31.823 0.136 0.000 1.005 102 V HN 0.980 nan 8.190 nan 0.000 0.426 103 c N 6.065 124.807 118.600 0.236 0.000 2.648 103 c HA 0.327 4.897 4.570 -0.000 0.000 0.415 103 c C 1.559 175.750 174.090 0.168 0.000 1.366 103 c CA -0.005 56.476 56.329 0.254 0.000 1.756 103 c CB -0.810 41.851 42.510 0.252 0.000 2.549 103 c HN 0.940 nan 8.230 nan 0.000 0.597 104 L N 4.709 126.014 121.223 0.136 0.000 2.640 104 L HA 0.087 4.427 4.340 -0.000 0.000 0.230 104 L C 2.061 178.978 176.870 0.079 0.000 1.123 104 L CA 0.318 55.219 54.840 0.101 0.000 0.900 104 L CB -0.004 42.112 42.059 0.095 0.000 1.146 104 L HN 0.820 nan 8.230 nan 0.000 0.484 105 S N -0.553 115.192 115.700 0.076 0.000 2.441 105 S HA -0.071 4.399 4.470 -0.000 0.000 0.224 105 S C 1.565 176.197 174.600 0.053 0.000 1.043 105 S CA 0.677 58.909 58.200 0.053 0.000 0.948 105 S CB 0.135 63.358 63.200 0.038 0.000 0.810 105 S HN 0.659 nan 8.310 nan 0.000 0.504 106 c N 1.087 119.729 118.600 0.070 0.000 3.724 106 c HA 0.543 5.113 4.570 -0.000 0.000 0.327 106 c C 1.207 175.362 174.090 0.108 0.000 1.490 106 c CA -0.257 56.115 56.329 0.071 0.000 1.825 106 c CB -0.609 41.937 42.510 0.060 0.000 2.613 106 c HN 0.638 nan 8.230 nan 0.000 0.692 107 S N 0.076 115.854 115.700 0.130 0.000 3.521 107 S HA -0.326 4.143 4.470 -0.000 0.000 0.328 107 S C -0.210 174.501 174.600 0.185 0.000 1.165 107 S CA 1.401 59.688 58.200 0.144 0.000 0.941 107 S CB -2.994 60.270 63.200 0.105 0.000 0.951 107 S HN 1.132 nan 8.310 nan 0.000 0.539 108 H N 0.587 119.742 119.070 0.141 0.000 2.525 108 H HA 0.710 5.266 4.556 -0.000 0.000 0.339 108 H C -0.063 175.422 175.328 0.262 0.000 1.109 108 H CA -0.545 55.611 56.048 0.179 0.000 1.352 108 H CB 0.479 30.321 29.762 0.134 0.000 1.461 108 H HN 0.349 nan 8.280 nan 0.000 0.533 109 I N 6.773 127.133 120.570 -0.350 0.000 2.354 109 I HA 0.238 4.408 4.170 -0.000 0.000 0.292 109 I C -0.861 175.054 176.117 -0.337 0.000 0.989 109 I CA -0.278 60.843 61.300 -0.297 0.000 1.188 109 I CB 0.342 38.217 38.000 -0.208 0.000 1.342 109 I HN 0.512 nan 8.210 nan 0.000 0.457 110 F N 2.240 122.007 119.950 -0.305 0.000 2.601 110 F HA 0.834 5.361 4.527 -0.000 0.000 0.309 110 F C -0.489 175.308 175.800 -0.004 0.000 1.089 110 F CA -0.739 57.193 58.000 -0.113 0.000 0.940 110 F CB 1.203 40.171 39.000 -0.053 0.000 1.273 110 F HN 0.244 nan 8.300 nan 0.000 0.450 111 T N 0.356 114.967 114.554 0.095 0.000 2.929 111 T HA 0.251 4.601 4.350 -0.000 0.000 0.284 111 T C 0.949 175.696 174.700 0.078 0.000 1.014 111 T CA -0.110 61.938 62.100 -0.087 0.000 1.051 111 T CB 1.568 70.355 68.868 -0.135 0.000 1.028 111 T HN 0.843 nan 8.240 nan 0.000 0.485 112 S N 0.167 115.923 115.700 0.093 0.000 2.555 112 S HA -0.068 4.401 4.470 -0.000 0.000 0.230 112 S C 0.618 175.196 174.600 -0.038 0.000 0.978 112 S CA 0.096 58.326 58.200 0.050 0.000 0.934 112 S CB -0.422 62.816 63.200 0.063 0.000 0.766 112 S HN 0.648 nan 8.310 nan 0.000 0.533 113 D N 2.441 122.787 120.400 -0.091 0.000 2.376 113 D HA 0.040 4.680 4.640 -0.000 0.000 0.278 113 D C 1.084 177.378 176.300 -0.011 0.000 1.384 113 D CA 0.295 54.256 54.000 -0.065 0.000 1.033 113 D CB 0.302 41.059 40.800 -0.071 0.000 1.102 113 D HN 0.469 nan 8.370 nan 0.000 0.530 114 Q N 2.352 122.147 119.800 -0.009 0.000 2.234 114 Q HA -0.168 4.172 4.340 -0.000 0.000 0.206 114 Q C 0.428 176.432 176.000 0.006 0.000 0.980 114 Q CA 1.049 56.853 55.803 0.001 0.000 0.869 114 Q CB 0.147 28.884 28.738 -0.002 0.000 0.912 114 Q HN 0.399 nan 8.270 nan 0.000 0.436 115 K N 1.366 121.769 120.400 0.005 0.000 3.141 115 K HA 0.149 4.469 4.320 -0.000 0.000 0.248 115 K C -0.672 175.937 176.600 0.016 0.000 1.282 115 K CA -0.207 56.085 56.287 0.009 0.000 1.251 115 K CB -0.243 32.262 32.500 0.009 0.000 1.533 115 K HN 0.147 nan 8.250 nan 0.000 0.409 116 N N 1.681 120.394 118.700 0.022 0.000 2.427 116 N HA -0.032 4.708 4.740 -0.000 0.000 0.269 116 N C 0.529 176.049 175.510 0.016 0.000 1.235 116 N CA 0.042 53.112 53.050 0.033 0.000 0.934 116 N CB 0.580 39.099 38.487 0.055 0.000 1.121 116 N HN 0.154 nan 8.380 nan 0.000 0.480 117 K N 1.648 122.054 120.400 0.009 0.000 2.244 117 K HA 0.148 4.468 4.320 -0.000 0.000 0.200 117 K C 0.052 176.630 176.600 -0.038 0.000 1.052 117 K CA 0.078 56.362 56.287 -0.006 0.000 0.980 117 K CB 0.341 32.843 32.500 0.004 0.000 0.838 117 K HN 0.423 nan 8.250 nan 0.000 0.481 118 R N 1.832 122.294 120.500 -0.064 0.000 2.486 118 R HA -0.072 4.268 4.340 -0.000 0.000 0.304 118 R C 0.642 176.788 176.300 -0.257 0.000 0.913 118 R CA 0.571 56.562 56.100 -0.181 0.000 1.124 118 R CB -0.084 30.052 30.300 -0.274 0.000 0.891 118 R HN 0.359 nan 8.270 nan 0.000 0.410 119 T N 1.324 115.752 114.554 -0.211 0.000 2.809 119 T HA -0.118 4.232 4.350 -0.000 0.000 0.260 119 T C 1.500 176.088 174.700 -0.188 0.000 1.039 119 T CA 0.960 62.968 62.100 -0.152 0.000 1.141 119 T CB 0.141 68.968 68.868 -0.068 0.000 0.869 119 T HN 0.446 nan 8.240 nan 0.000 0.437 120 Q N -0.783 118.856 119.800 -0.269 0.000 2.527 120 Q HA 0.554 4.894 4.340 -0.000 0.000 0.194 120 Q C -0.555 175.372 176.000 -0.122 0.000 0.963 120 Q CA -0.025 55.686 55.803 -0.154 0.000 0.861 120 Q CB 0.699 29.420 28.738 -0.028 0.000 1.051 120 Q HN 0.437 nan 8.270 nan 0.000 0.605 121 F N 0.000 119.994 119.950 0.073 0.000 2.286 121 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 121 F CA 0.000 58.032 58.000 0.054 0.000 1.383 121 F CB 0.000 39.038 39.000 0.063 0.000 1.145 121 F HN 0.000 nan 8.300 nan 0.000 0.574