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 1gak_1_A DATA FIRST_RESID 1 DATA SEQUENCE FDDVVVSRQE QSYVQRGMVN FLDEEMHKLV KRFRDMRWNL GPGFVFLLKK DATA SEQUENCE VNRERMMRYc MDYARYSKKI LQLKHLPVNK KTLTKMGRFV GYRNYGVIRE DATA SEQUENCE LYADVFRDVQ GFRGPKMTAA MRKYSSKDPG TFPcKNE 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 0.000 175.926 175.800 0.211 0.000 0.967 1 F CA 0.000 58.144 58.000 0.240 0.000 1.383 1 F CB 0.000 39.088 39.000 0.146 0.000 1.145 2 D N 0.933 121.480 120.400 0.245 0.000 2.895 2 D HA 0.161 4.802 4.640 0.001 0.000 0.350 2 D C -0.024 176.309 176.300 0.055 0.000 1.389 2 D CA 0.413 54.480 54.000 0.112 0.000 0.812 2 D CB 0.398 41.260 40.800 0.104 0.000 1.164 2 D HN 0.365 nan 8.370 nan 0.000 0.455 3 D N -0.757 119.670 120.400 0.044 0.000 2.395 3 D HA 0.013 4.654 4.640 0.001 0.000 0.213 3 D C 0.420 176.719 176.300 -0.002 0.000 1.110 3 D CA -0.092 53.920 54.000 0.020 0.000 0.835 3 D CB 0.705 41.518 40.800 0.021 0.000 0.965 3 D HN -0.099 nan 8.370 nan 0.000 0.505 4 V N 1.013 120.915 119.914 -0.020 0.000 2.459 4 V HA 0.375 4.495 4.120 0.001 0.000 0.295 4 V C -0.073 175.995 176.094 -0.044 0.000 1.029 4 V CA -0.919 61.361 62.300 -0.035 0.000 0.874 4 V CB 2.168 33.962 31.823 -0.048 0.000 0.985 4 V HN -0.060 nan 8.190 nan 0.000 0.438 5 V N 5.367 125.263 119.914 -0.030 0.000 2.417 5 V HA 0.553 4.673 4.120 0.001 0.000 0.291 5 V C -0.243 175.837 176.094 -0.023 0.000 1.024 5 V CA -0.616 61.668 62.300 -0.027 0.000 0.861 5 V CB 1.845 33.658 31.823 -0.017 0.000 0.985 5 V HN 0.605 nan 8.190 nan 0.000 0.436 6 V N 5.128 125.026 119.914 -0.026 0.000 2.540 6 V HA 0.678 4.799 4.120 0.001 0.000 0.302 6 V C 0.411 176.493 176.094 -0.019 0.000 1.035 6 V CA -0.107 62.183 62.300 -0.017 0.000 0.873 6 V CB 2.458 34.271 31.823 -0.016 0.000 0.992 6 V HN 1.092 nan 8.190 nan 0.000 0.428 7 S N 5.662 121.351 115.700 -0.018 0.000 2.608 7 S HA 0.302 4.772 4.470 0.001 0.000 0.261 7 S C 1.024 175.592 174.600 -0.053 0.000 1.314 7 S CA 0.182 58.364 58.200 -0.030 0.000 0.992 7 S CB 1.157 64.342 63.200 -0.026 0.000 0.935 7 S HN 0.889 nan 8.310 nan 0.000 0.564 8 R N 0.749 121.214 120.500 -0.059 0.000 2.081 8 R HA -0.081 4.259 4.340 0.001 0.000 0.235 8 R C 2.479 178.695 176.300 -0.141 0.000 1.131 8 R CA 2.150 58.206 56.100 -0.073 0.000 0.960 8 R CB -1.196 29.070 30.300 -0.058 0.000 0.856 8 R HN 0.865 nan 8.270 nan 0.000 0.436 9 Q N 0.573 120.266 119.800 -0.178 0.000 2.061 9 Q HA -0.173 4.168 4.340 0.001 0.000 0.204 9 Q C 1.669 177.288 176.000 -0.636 0.000 0.984 9 Q CA 2.354 57.944 55.803 -0.355 0.000 0.846 9 Q CB -0.048 28.551 28.738 -0.232 0.000 0.902 9 Q HN 0.558 nan 8.270 nan 0.000 0.421 10 E N -0.411 119.606 120.200 -0.305 0.000 2.106 10 E HA -0.218 4.133 4.350 0.001 0.000 0.192 10 E C 2.155 178.690 176.600 -0.108 0.000 0.984 10 E CA 1.167 57.485 56.400 -0.137 0.000 0.806 10 E CB -0.049 29.673 29.700 0.038 0.000 0.750 10 E HN 0.507 nan 8.360 nan 0.000 0.458 11 Q N 0.273 120.011 119.800 -0.103 0.000 2.124 11 Q HA -0.111 4.229 4.340 0.001 0.000 0.202 11 Q C 2.349 178.323 176.000 -0.043 0.000 0.977 11 Q CA 1.208 56.992 55.803 -0.031 0.000 0.850 11 Q CB -0.005 28.723 28.738 -0.017 0.000 0.901 11 Q HN 0.086 nan 8.270 nan 0.000 0.429 12 S N 0.051 115.655 115.700 -0.160 0.000 2.370 12 S HA -0.170 4.300 4.470 0.001 0.000 0.226 12 S C 1.633 176.220 174.600 -0.021 0.000 1.033 12 S CA 1.228 59.353 58.200 -0.125 0.000 1.011 12 S CB -0.296 62.768 63.200 -0.226 0.000 0.852 12 S HN 0.381 nan 8.310 nan 0.000 0.457 13 Y N 1.301 121.630 120.300 0.049 0.000 2.181 13 Y HA -0.079 4.471 4.550 0.000 0.000 0.288 13 Y C 2.500 178.433 175.900 0.056 0.000 1.146 13 Y CA -0.065 58.063 58.100 0.047 0.000 1.164 13 Y CB -1.336 37.147 38.460 0.038 0.000 0.982 13 Y HN 0.066 nan 8.280 nan 0.000 0.515 14 V N 0.069 120.106 119.914 0.205 0.000 2.358 14 V HA -0.291 3.830 4.120 0.001 0.000 0.246 14 V C 2.192 178.358 176.094 0.120 0.000 1.047 14 V CA 1.869 64.259 62.300 0.150 0.000 1.035 14 V CB -0.785 31.122 31.823 0.141 0.000 0.658 14 V HN 0.401 nan 8.190 nan 0.000 0.452 15 Q N -0.177 119.692 119.800 0.114 0.000 2.061 15 Q HA -0.223 4.118 4.340 0.001 0.000 0.204 15 Q C 2.511 178.573 176.000 0.104 0.000 0.984 15 Q CA 1.755 57.621 55.803 0.105 0.000 0.846 15 Q CB -0.258 28.546 28.738 0.111 0.000 0.902 15 Q HN 0.595 nan 8.270 nan 0.000 0.421 16 R N -0.159 120.416 120.500 0.124 0.000 2.081 16 R HA -0.092 4.248 4.340 0.001 0.000 0.235 16 R C 2.436 178.811 176.300 0.126 0.000 1.131 16 R CA 1.189 57.366 56.100 0.128 0.000 0.960 16 R CB -0.601 29.787 30.300 0.147 0.000 0.856 16 R HN 0.328 nan 8.270 nan 0.000 0.436 17 G N 1.219 110.097 108.800 0.130 0.000 2.440 17 G HA2 -0.316 3.644 3.960 0.001 0.000 0.218 17 G HA3 -0.316 3.644 3.960 0.001 0.000 0.218 17 G C 1.438 176.417 174.900 0.133 0.000 1.154 17 G CA 0.805 45.979 45.100 0.124 0.000 0.767 17 G HN 0.228 nan 8.290 nan 0.000 0.552 18 M N 0.169 119.824 119.600 0.091 0.000 2.099 18 M HA -0.028 4.453 4.480 0.001 0.000 0.262 18 M C 2.493 178.867 176.300 0.124 0.000 1.067 18 M CA 1.353 56.695 55.300 0.070 0.000 1.124 18 M CB -0.046 32.530 32.600 -0.040 0.000 1.353 18 M HN 0.077 nan 8.290 nan 0.000 0.410 19 V N 1.401 121.368 119.914 0.089 0.000 2.427 19 V HA -0.236 3.884 4.120 0.001 0.000 0.248 19 V C 2.022 178.181 176.094 0.109 0.000 1.051 19 V CA 1.650 63.995 62.300 0.075 0.000 1.048 19 V CB -1.151 30.696 31.823 0.040 0.000 0.666 19 V HN 0.518 nan 8.190 nan 0.000 0.456 20 N N 0.115 118.895 118.700 0.133 0.000 2.084 20 N HA -0.175 4.566 4.740 0.001 0.000 0.190 20 N C 1.705 177.306 175.510 0.152 0.000 1.030 20 N CA 1.675 54.806 53.050 0.135 0.000 0.849 20 N CB -0.561 38.007 38.487 0.135 0.000 1.012 20 N HN 0.515 nan 8.380 nan 0.000 0.423 21 F N 1.861 121.850 119.950 0.064 0.000 2.069 21 F HA -0.092 4.435 4.527 0.000 0.000 0.298 21 F C 2.104 177.957 175.800 0.087 0.000 1.113 21 F CA 1.226 59.267 58.000 0.068 0.000 1.214 21 F CB -0.433 38.602 39.000 0.058 0.000 0.978 21 F HN -0.059 nan 8.300 nan 0.000 0.474 22 L N -0.089 121.207 121.223 0.122 0.000 2.046 22 L HA -0.225 4.116 4.340 0.001 0.000 0.208 22 L C 2.135 179.002 176.870 -0.004 0.000 1.077 22 L CA 1.464 56.332 54.840 0.047 0.000 0.747 22 L CB -0.887 41.255 42.059 0.138 0.000 0.896 22 L HN 0.101 nan 8.230 nan 0.000 0.432 23 D N -0.012 120.397 120.400 0.016 0.000 2.144 23 D HA -0.164 4.476 4.640 0.001 0.000 0.199 23 D C 2.143 178.467 176.300 0.040 0.000 0.984 23 D CA 1.028 55.026 54.000 -0.004 0.000 0.834 23 D CB 0.005 40.855 40.800 0.083 0.000 0.955 23 D HN 0.373 nan 8.370 nan 0.000 0.465 24 E N 0.396 120.616 120.200 0.033 0.000 2.051 24 E HA -0.149 4.201 4.350 0.001 0.000 0.192 24 E C 1.978 178.552 176.600 -0.044 0.000 0.991 24 E CA 0.735 57.155 56.400 0.033 0.000 0.799 24 E CB 0.096 29.764 29.700 -0.054 0.000 0.748 24 E HN 0.188 nan 8.360 nan 0.000 0.449 25 E N 0.563 120.639 120.200 -0.207 0.000 2.077 25 E HA -0.197 4.154 4.350 0.001 0.000 0.193 25 E C 1.984 178.621 176.600 0.062 0.000 0.989 25 E CA 0.804 57.121 56.400 -0.138 0.000 0.800 25 E CB -0.289 29.262 29.700 -0.249 0.000 0.746 25 E HN 0.320 nan 8.360 nan 0.000 0.452 26 M N 0.126 119.759 119.600 0.054 0.000 2.080 26 M HA -0.224 4.257 4.480 0.001 0.000 0.260 26 M C 1.870 178.128 176.300 -0.070 0.000 1.068 26 M CA 1.807 57.112 55.300 0.009 0.000 1.109 26 M CB -0.333 32.180 32.600 -0.144 0.000 1.342 26 M HN 0.155 nan 8.290 nan 0.000 0.405 27 H N 0.012 119.094 119.070 0.021 0.000 2.489 27 H HA -0.112 4.444 4.556 0.001 0.000 0.295 27 H C 1.849 177.197 175.328 0.034 0.000 1.082 27 H CA 1.641 57.700 56.048 0.019 0.000 1.295 27 H CB 0.043 29.811 29.762 0.011 0.000 1.380 27 H HN 0.453 nan 8.280 nan 0.000 0.548 28 K N 0.081 120.562 120.400 0.134 0.000 2.116 28 K HA -0.032 4.288 4.320 0.001 0.000 0.203 28 K C 1.867 178.537 176.600 0.116 0.000 1.052 28 K CA 0.745 57.094 56.287 0.104 0.000 0.952 28 K CB 0.142 32.685 32.500 0.071 0.000 0.729 28 K HN 0.237 nan 8.250 nan 0.000 0.446 29 L N 0.585 121.890 121.223 0.136 0.000 2.109 29 L HA -0.140 4.201 4.340 0.001 0.000 0.207 29 L C 2.273 179.247 176.870 0.174 0.000 1.086 29 L CA 0.653 55.595 54.840 0.170 0.000 0.760 29 L CB -0.397 41.790 42.059 0.214 0.000 0.910 29 L HN -0.044 nan 8.230 nan 0.000 0.437 30 V N -0.064 119.919 119.914 0.114 0.000 2.343 30 V HA -0.301 3.820 4.120 0.001 0.000 0.247 30 V C 2.538 178.722 176.094 0.150 0.000 1.051 30 V CA 1.649 64.013 62.300 0.105 0.000 1.036 30 V CB -0.546 31.316 31.823 0.064 0.000 0.654 30 V HN 0.401 nan 8.190 nan 0.000 0.451 31 K N -0.241 120.237 120.400 0.130 0.000 2.152 31 K HA -0.202 4.118 4.320 0.001 0.000 0.206 31 K C 2.371 179.028 176.600 0.096 0.000 1.048 31 K CA 1.377 57.727 56.287 0.105 0.000 0.933 31 K CB -0.216 32.333 32.500 0.082 0.000 0.721 31 K HN 0.453 nan 8.250 nan 0.000 0.447 32 R N -0.379 120.180 120.500 0.098 0.000 2.096 32 R HA -0.170 4.170 4.340 0.001 0.000 0.240 32 R C 2.242 178.508 176.300 -0.057 0.000 1.139 32 R CA 1.784 57.890 56.100 0.010 0.000 0.952 32 R CB -0.406 29.883 30.300 -0.017 0.000 0.854 32 R HN 0.160 nan 8.270 nan 0.000 0.436 33 F N 0.431 120.337 119.950 -0.073 0.000 2.206 33 F HA -0.034 4.493 4.527 0.001 0.000 0.298 33 F C 2.610 178.410 175.800 -0.001 0.000 1.090 33 F CA 1.099 59.039 58.000 -0.101 0.000 1.323 33 F CB -0.163 38.684 39.000 -0.255 0.000 1.028 33 F HN -0.111 nan 8.300 nan 0.000 0.492 34 R N 0.290 120.897 120.500 0.177 0.000 2.073 34 R HA -0.158 4.182 4.340 0.001 0.000 0.234 34 R C 1.761 178.115 176.300 0.091 0.000 1.134 34 R CA 1.694 57.870 56.100 0.126 0.000 0.952 34 R CB -0.726 29.634 30.300 0.100 0.000 0.850 34 R HN 0.230 nan 8.270 nan 0.000 0.433 35 D N 0.598 121.035 120.400 0.063 0.000 2.149 35 D HA -0.174 4.467 4.640 0.001 0.000 0.198 35 D C 1.802 178.123 176.300 0.035 0.000 0.990 35 D CA 1.334 55.357 54.000 0.038 0.000 0.839 35 D CB -0.104 40.708 40.800 0.019 0.000 0.948 35 D HN 0.255 nan 8.370 nan 0.000 0.460 36 M N -0.319 119.303 119.600 0.037 0.000 2.557 36 M HA 0.015 4.496 4.480 0.001 0.000 0.259 36 M C 0.049 176.408 176.300 0.097 0.000 1.086 36 M CA 0.459 55.789 55.300 0.051 0.000 1.096 36 M CB 0.255 32.887 32.600 0.053 0.000 1.424 36 M HN -0.139 nan 8.290 nan 0.000 0.488 37 R N -1.716 118.856 120.500 0.120 0.000 3.872 37 R HA -0.184 4.157 4.340 0.001 0.000 0.341 37 R C -0.912 175.515 176.300 0.210 0.000 1.172 37 R CA 0.558 56.730 56.100 0.121 0.000 0.901 37 R CB -2.606 27.729 30.300 0.057 0.000 1.422 37 R HN 0.536 nan 8.270 nan 0.000 0.523 38 W N 3.338 124.671 121.300 0.056 0.000 1.967 38 W HA 0.338 4.998 4.660 0.001 0.000 0.296 38 W C -0.552 176.071 176.519 0.173 0.000 0.817 38 W CA -2.029 55.384 57.345 0.113 0.000 1.981 38 W CB -0.307 29.215 29.460 0.104 0.000 2.207 38 W HN -0.061 nan 8.180 nan 0.000 0.374 39 N N 2.648 121.568 118.700 0.366 0.000 2.132 39 N HA -0.138 4.602 4.740 0.001 0.000 0.280 39 N C 0.058 175.595 175.510 0.045 0.000 1.318 39 N CA 0.778 53.940 53.050 0.187 0.000 0.822 39 N CB 0.505 39.082 38.487 0.150 0.000 1.058 39 N HN 0.284 nan 8.380 nan 0.000 0.489 40 L N 1.152 122.302 121.223 -0.122 0.000 2.371 40 L HA 0.349 4.689 4.340 0.001 0.000 0.272 40 L C 1.485 178.273 176.870 -0.137 0.000 1.124 40 L CA -0.629 53.966 54.840 -0.408 0.000 0.816 40 L CB 0.651 42.326 42.059 -0.640 0.000 1.129 40 L HN 0.622 nan 8.230 nan 0.000 0.448 41 G N 2.199 110.949 108.800 -0.084 0.000 2.569 41 G HA2 0.205 4.166 3.960 0.001 0.000 0.249 41 G HA3 0.205 4.166 3.960 0.001 0.000 0.249 41 G C -1.570 173.378 174.900 0.079 0.000 1.216 41 G CA -0.850 44.270 45.100 0.033 0.000 0.845 41 G HN 0.527 nan 8.290 nan 0.000 0.568 42 P HA -0.115 nan 4.420 nan 0.000 0.218 42 P C 1.808 179.173 177.300 0.109 0.000 1.148 42 P CA 1.603 64.752 63.100 0.082 0.000 0.822 42 P CB 0.067 31.802 31.700 0.058 0.000 0.784 43 G N -1.021 107.832 108.800 0.087 0.000 2.443 43 G HA2 -0.244 3.717 3.960 0.001 0.000 0.219 43 G HA3 -0.244 3.717 3.960 0.001 0.000 0.219 43 G C 1.363 176.338 174.900 0.125 0.000 1.131 43 G CA 0.052 45.207 45.100 0.092 0.000 0.775 43 G HN 0.186 nan 8.290 nan 0.000 0.547 44 F N 1.084 121.001 119.950 -0.056 0.000 2.128 44 F HA -0.023 4.504 4.527 0.001 0.000 0.295 44 F C 2.705 178.389 175.800 -0.193 0.000 1.100 44 F CA 1.137 59.036 58.000 -0.168 0.000 1.260 44 F CB -0.115 38.725 39.000 -0.266 0.000 1.009 44 F HN -0.008 nan 8.300 nan 0.000 0.476 45 V N 0.366 120.324 119.914 0.073 0.000 2.392 45 V HA -0.321 3.800 4.120 0.001 0.000 0.249 45 V C 2.200 178.246 176.094 -0.080 0.000 1.059 45 V CA 2.035 64.311 62.300 -0.040 0.000 1.051 45 V CB -1.147 30.695 31.823 0.032 0.000 0.658 45 V HN 0.490 nan 8.190 nan 0.000 0.455 46 F N 0.549 120.438 119.950 -0.101 0.000 2.095 46 F HA -0.210 4.318 4.527 0.000 0.000 0.298 46 F C 1.973 177.689 175.800 -0.140 0.000 1.104 46 F CA 1.676 59.633 58.000 -0.072 0.000 1.232 46 F CB -0.320 38.651 39.000 -0.048 0.000 0.987 46 F HN 0.068 nan 8.300 nan 0.000 0.475 47 L N 0.393 121.424 121.223 -0.319 0.000 2.083 47 L HA -0.204 4.136 4.340 0.001 0.000 0.209 47 L C 2.330 178.899 176.870 -0.501 0.000 1.083 47 L CA 1.518 56.073 54.840 -0.475 0.000 0.752 47 L CB -1.186 40.611 42.059 -0.436 0.000 0.899 47 L HN 0.259 nan 8.230 nan 0.000 0.433 48 L N -1.233 119.669 121.223 -0.534 0.000 2.056 48 L HA -0.214 4.126 4.340 0.001 0.000 0.207 48 L C 2.468 179.164 176.870 -0.289 0.000 1.078 48 L CA 1.157 55.677 54.840 -0.532 0.000 0.749 48 L CB -0.540 41.059 42.059 -0.766 0.000 0.901 48 L HN 0.215 nan 8.230 nan 0.000 0.433 49 K N 0.314 120.539 120.400 -0.292 0.000 2.097 49 K HA -0.219 4.101 4.320 0.001 0.000 0.206 49 K C 2.160 178.663 176.600 -0.162 0.000 1.049 49 K CA 1.250 57.431 56.287 -0.177 0.000 0.933 49 K CB -0.069 32.363 32.500 -0.113 0.000 0.717 49 K HN 0.155 nan 8.250 nan 0.000 0.442 50 K N 1.031 121.239 120.400 -0.319 0.000 2.097 50 K HA -0.107 4.213 4.320 0.001 0.000 0.205 50 K C 1.925 178.429 176.600 -0.159 0.000 1.050 50 K CA 0.845 56.982 56.287 -0.251 0.000 0.938 50 K CB 0.080 32.227 32.500 -0.588 0.000 0.718 50 K HN -0.101 nan 8.250 nan 0.000 0.442 51 V N 2.209 122.040 119.914 -0.139 0.000 2.287 51 V HA -0.295 3.826 4.120 0.001 0.000 0.248 51 V C 1.856 177.930 176.094 -0.033 0.000 1.053 51 V CA 1.997 64.269 62.300 -0.047 0.000 1.027 51 V CB -0.620 31.258 31.823 0.092 0.000 0.646 51 V HN 0.439 nan 8.190 nan 0.000 0.447 52 N N 0.358 119.055 118.700 -0.004 0.000 2.069 52 N HA -0.167 4.573 4.740 0.001 0.000 0.191 52 N C 1.967 177.424 175.510 -0.088 0.000 1.031 52 N CA 1.527 54.567 53.050 -0.016 0.000 0.852 52 N CB -0.391 38.103 38.487 0.012 0.000 1.018 52 N HN 0.481 nan 8.380 nan 0.000 0.423 53 R N 0.951 121.349 120.500 -0.170 0.000 2.090 53 R HA 0.046 4.386 4.340 0.001 0.000 0.228 53 R C 1.983 178.113 176.300 -0.283 0.000 1.110 53 R CA 0.908 56.794 56.100 -0.357 0.000 0.973 53 R CB -0.089 29.801 30.300 -0.683 0.000 0.869 53 R HN 0.421 nan 8.270 nan 0.000 0.440 54 E N 0.066 120.166 120.200 -0.167 0.000 2.150 54 E HA -0.181 4.170 4.350 0.001 0.000 0.193 54 E C 1.925 178.475 176.600 -0.083 0.000 0.985 54 E CA 0.684 57.015 56.400 -0.116 0.000 0.814 54 E CB 0.032 29.679 29.700 -0.087 0.000 0.752 54 E HN 0.059 nan 8.360 nan 0.000 0.466 55 R N 1.446 121.915 120.500 -0.052 0.000 2.073 55 R HA -0.062 4.278 4.340 0.001 0.000 0.229 55 R C 2.198 178.574 176.300 0.128 0.000 1.120 55 R CA 1.203 57.313 56.100 0.018 0.000 0.967 55 R CB -0.510 29.799 30.300 0.016 0.000 0.862 55 R HN 0.134 nan 8.270 nan 0.000 0.436 56 M N -0.240 119.404 119.600 0.073 0.000 2.108 56 M HA -0.159 4.322 4.480 0.001 0.000 0.261 56 M C 1.660 178.075 176.300 0.190 0.000 1.066 56 M CA 1.876 57.272 55.300 0.160 0.000 1.107 56 M CB -0.275 32.332 32.600 0.013 0.000 1.356 56 M HN 0.308 nan 8.290 nan 0.000 0.406 57 M N -0.850 118.760 119.600 0.017 0.000 2.319 57 M HA -0.150 4.330 4.480 0.001 0.000 0.265 57 M C 2.083 178.344 176.300 -0.066 0.000 1.068 57 M CA 1.148 56.442 55.300 -0.009 0.000 1.118 57 M CB -0.454 32.115 32.600 -0.051 0.000 1.395 57 M HN 0.225 nan 8.290 nan 0.000 0.435 58 R N 0.758 121.172 120.500 -0.144 0.000 2.112 58 R HA -0.189 4.151 4.340 0.001 0.000 0.242 58 R C 0.175 176.115 176.300 -0.600 0.000 1.137 58 R CA 1.986 57.833 56.100 -0.421 0.000 0.944 58 R CB -0.158 29.805 30.300 -0.563 0.000 0.857 58 R HN 0.365 nan 8.270 nan 0.000 0.435 59 Y N -1.479 118.670 120.300 -0.251 0.000 2.672 59 Y HA 0.238 4.788 4.550 0.001 0.000 0.272 59 Y C 1.187 176.733 175.900 -0.590 0.000 1.055 59 Y CA -1.032 56.767 58.100 -0.501 0.000 1.151 59 Y CB -0.186 37.802 38.460 -0.788 0.000 1.190 59 Y HN 0.171 nan 8.280 nan 0.000 0.574 60 c N 0.336 118.888 118.600 -0.080 0.000 2.401 60 c HA -0.229 4.342 4.570 0.001 0.000 0.276 60 c C 2.648 176.780 174.090 0.071 0.000 1.233 60 c CA 1.468 57.866 56.329 0.115 0.000 1.753 60 c CB -0.604 41.973 42.510 0.112 0.000 2.029 60 c HN 0.651 nan 8.230 nan 0.000 0.478 61 M N 0.444 120.045 119.600 0.001 0.000 2.086 61 M HA -0.099 4.381 4.480 0.001 0.000 0.261 61 M C 1.737 178.003 176.300 -0.057 0.000 1.067 61 M CA 1.889 57.178 55.300 -0.018 0.000 1.116 61 M CB -1.516 31.067 32.600 -0.028 0.000 1.348 61 M HN 0.412 nan 8.290 nan 0.000 0.407 62 D N -0.834 119.523 120.400 -0.071 0.000 2.097 62 D HA -0.150 4.490 4.640 0.001 0.000 0.197 62 D C 1.914 178.269 176.300 0.092 0.000 0.984 62 D CA 1.203 55.157 54.000 -0.075 0.000 0.826 62 D CB -0.400 40.441 40.800 0.068 0.000 0.973 62 D HN 0.300 nan 8.370 nan 0.000 0.460 63 Y N 1.288 121.674 120.300 0.142 0.000 2.165 63 Y HA -0.131 4.419 4.550 0.001 0.000 0.286 63 Y C 2.478 178.439 175.900 0.101 0.000 1.155 63 Y CA 0.762 58.951 58.100 0.148 0.000 1.164 63 Y CB -1.103 37.436 38.460 0.132 0.000 0.978 63 Y HN -0.063 nan 8.280 nan 0.000 0.513 64 A N -0.026 122.924 122.820 0.218 0.000 1.897 64 A HA -0.161 4.160 4.320 0.001 0.000 0.215 64 A C 2.378 179.987 177.584 0.041 0.000 1.181 64 A CA 1.560 53.668 52.037 0.119 0.000 0.620 64 A CB -0.699 18.348 19.000 0.078 0.000 0.821 64 A HN 0.410 nan 8.150 nan 0.000 0.443 65 R N -1.577 118.883 120.500 -0.067 0.000 2.082 65 R HA -0.191 4.149 4.340 0.001 0.000 0.234 65 R C 1.871 178.074 176.300 -0.162 0.000 1.136 65 R CA 2.172 58.150 56.100 -0.204 0.000 0.935 65 R CB -0.553 29.477 30.300 -0.450 0.000 0.842 65 R HN 0.502 nan 8.270 nan 0.000 0.430 66 Y N 0.538 120.889 120.300 0.084 0.000 2.352 66 Y HA 0.001 4.551 4.550 0.001 0.000 0.292 66 Y C 2.622 178.567 175.900 0.076 0.000 1.136 66 Y CA 0.995 59.138 58.100 0.071 0.000 1.227 66 Y CB -0.293 38.221 38.460 0.089 0.000 0.991 66 Y HN 0.117 nan 8.280 nan 0.000 0.545 67 S N -0.172 115.656 115.700 0.214 0.000 2.355 67 S HA -0.189 4.282 4.470 0.001 0.000 0.222 67 S C 2.077 176.734 174.600 0.095 0.000 1.031 67 S CA 1.368 59.662 58.200 0.158 0.000 0.993 67 S CB -0.180 63.113 63.200 0.155 0.000 0.859 67 S HN 0.416 nan 8.310 nan 0.000 0.453 68 K N 1.280 121.725 120.400 0.074 0.000 2.148 68 K HA -0.051 4.269 4.320 0.001 0.000 0.204 68 K C 2.236 178.854 176.600 0.029 0.000 1.050 68 K CA 0.919 57.231 56.287 0.043 0.000 0.942 68 K CB -0.023 32.494 32.500 0.028 0.000 0.724 68 K HN 0.027 nan 8.250 nan 0.000 0.446 69 K N 1.037 121.468 120.400 0.051 0.000 1.991 69 K HA -0.178 4.143 4.320 0.001 0.000 0.212 69 K C 2.104 178.723 176.600 0.031 0.000 1.049 69 K CA 1.463 57.783 56.287 0.055 0.000 0.932 69 K CB -0.390 32.202 32.500 0.154 0.000 0.717 69 K HN 0.160 nan 8.250 nan 0.000 0.441 70 I N 1.873 122.473 120.570 0.049 0.000 2.264 70 I HA -0.274 3.896 4.170 0.001 0.000 0.248 70 I C 2.114 178.218 176.117 -0.022 0.000 1.111 70 I CA 1.206 62.509 61.300 0.006 0.000 1.382 70 I CB -0.177 37.823 38.000 0.000 0.000 1.060 70 I HN 0.168 nan 8.210 nan 0.000 0.418 71 L N -0.489 120.724 121.223 -0.016 0.000 2.017 71 L HA -0.266 4.074 4.340 0.001 0.000 0.208 71 L C 2.569 179.409 176.870 -0.050 0.000 1.073 71 L CA 1.617 56.440 54.840 -0.029 0.000 0.745 71 L CB -0.811 41.239 42.059 -0.015 0.000 0.894 71 L HN 0.330 nan 8.230 nan 0.000 0.432 72 Q N -0.446 119.318 119.800 -0.060 0.000 2.050 72 Q HA -0.216 4.124 4.340 0.001 0.000 0.202 72 Q C 2.272 178.168 176.000 -0.174 0.000 0.980 72 Q CA 1.153 56.883 55.803 -0.121 0.000 0.840 72 Q CB -0.225 28.456 28.738 -0.095 0.000 0.898 72 Q HN 0.288 nan 8.270 nan 0.000 0.424 73 L N 0.974 122.143 121.223 -0.091 0.000 2.079 73 L HA -0.191 4.150 4.340 0.001 0.000 0.210 73 L C 1.864 178.739 176.870 0.009 0.000 1.081 73 L CA 1.721 56.528 54.840 -0.055 0.000 0.752 73 L CB -0.309 41.733 42.059 -0.028 0.000 0.896 73 L HN 0.054 nan 8.230 nan 0.000 0.433 74 K N -1.208 119.194 120.400 0.004 0.000 2.444 74 K HA 0.028 4.348 4.320 0.001 0.000 0.193 74 K C -0.154 176.529 176.600 0.138 0.000 1.024 74 K CA 0.007 56.329 56.287 0.059 0.000 1.077 74 K CB -0.308 32.192 32.500 -0.001 0.000 0.833 74 K HN 0.360 nan 8.250 nan 0.000 0.517 75 H N -0.515 118.541 119.070 -0.023 0.000 2.839 75 H HA -0.152 4.404 4.556 0.001 0.000 0.298 75 H C -0.692 174.624 175.328 -0.021 0.000 1.224 75 H CA 0.479 56.516 56.048 -0.019 0.000 1.144 75 H CB -1.941 27.810 29.762 -0.019 0.000 1.372 75 H HN 0.086 nan 8.280 nan 0.000 0.408 76 L N 0.855 122.089 121.223 0.018 0.000 2.334 76 L HA 0.501 4.841 4.340 0.001 0.000 0.272 76 L C -1.586 175.278 176.870 -0.011 0.000 1.020 76 L CA -2.134 52.709 54.840 0.005 0.000 0.812 76 L CB 1.132 43.184 42.059 -0.012 0.000 1.264 76 L HN -0.047 nan 8.230 nan 0.000 0.439 77 P HA 0.045 nan 4.420 nan 0.000 0.269 77 P C -0.854 176.439 177.300 -0.012 0.000 1.209 77 P CA -0.153 62.941 63.100 -0.010 0.000 0.776 77 P CB 1.233 32.926 31.700 -0.010 0.000 0.876 78 V N 4.164 124.075 119.914 -0.005 0.000 2.293 78 V HA 0.284 4.405 4.120 0.001 0.000 0.275 78 V C 0.310 176.415 176.094 0.017 0.000 1.021 78 V CA -0.132 62.174 62.300 0.009 0.000 0.815 78 V CB 0.067 31.900 31.823 0.016 0.000 1.025 78 V HN 0.826 nan 8.190 nan 0.000 0.448 79 N N 2.860 121.558 118.700 -0.003 0.000 3.344 79 N HA 0.336 5.077 4.740 0.001 0.000 0.296 79 N C 0.643 176.044 175.510 -0.182 0.000 1.571 79 N CA -0.899 52.126 53.050 -0.043 0.000 0.844 79 N CB 1.012 39.461 38.487 -0.063 0.000 1.718 79 N HN 0.116 nan 8.380 nan 0.000 0.589 80 K N 0.129 120.252 120.400 -0.461 0.000 2.032 80 K HA -0.162 4.158 4.320 0.001 0.000 0.209 80 K C 1.551 177.889 176.600 -0.438 0.000 1.048 80 K CA 1.602 57.297 56.287 -0.986 0.000 0.927 80 K CB -0.144 31.749 32.500 -1.011 0.000 0.712 80 K HN 0.526 nan 8.250 nan 0.000 0.441 81 K N -0.033 120.220 120.400 -0.246 0.000 2.026 81 K HA -0.140 4.180 4.320 0.001 0.000 0.208 81 K C 2.088 178.637 176.600 -0.084 0.000 1.048 81 K CA 2.114 58.321 56.287 -0.133 0.000 0.929 81 K CB -0.215 32.230 32.500 -0.091 0.000 0.713 81 K HN 0.437 nan 8.250 nan 0.000 0.439 82 T N -0.774 113.738 114.554 -0.071 0.000 2.904 82 T HA -0.041 4.309 4.350 0.001 0.000 0.267 82 T C 2.016 176.711 174.700 -0.007 0.000 1.059 82 T CA 0.789 62.867 62.100 -0.036 0.000 1.137 82 T CB -0.264 68.586 68.868 -0.029 0.000 0.879 82 T HN 0.148 nan 8.240 nan 0.000 0.467 83 L N 0.879 122.106 121.223 0.006 0.000 2.109 83 L HA -0.019 4.322 4.340 0.001 0.000 0.207 83 L C 3.124 180.052 176.870 0.096 0.000 1.086 83 L CA 1.331 56.222 54.840 0.084 0.000 0.760 83 L CB -0.976 41.199 42.059 0.194 0.000 0.910 83 L HN 0.304 nan 8.230 nan 0.000 0.437 84 T N -0.433 114.150 114.554 0.049 0.000 2.746 84 T HA -0.174 4.177 4.350 0.001 0.000 0.267 84 T C 1.908 176.644 174.700 0.060 0.000 1.039 84 T CA 1.191 63.333 62.100 0.070 0.000 1.142 84 T CB -0.048 68.833 68.868 0.023 0.000 0.866 84 T HN 0.271 nan 8.240 nan 0.000 0.444 85 K N 0.449 120.868 120.400 0.031 0.000 2.097 85 K HA 0.050 4.370 4.320 0.001 0.000 0.205 85 K C 2.308 178.942 176.600 0.057 0.000 1.050 85 K CA 0.915 57.219 56.287 0.029 0.000 0.938 85 K CB -0.132 32.366 32.500 -0.003 0.000 0.718 85 K HN 0.214 nan 8.250 nan 0.000 0.442 86 M N 0.030 119.668 119.600 0.063 0.000 2.159 86 M HA -0.069 4.412 4.480 0.001 0.000 0.263 86 M C 2.313 178.696 176.300 0.140 0.000 1.063 86 M CA 1.440 56.809 55.300 0.114 0.000 1.110 86 M CB -1.324 31.333 32.600 0.096 0.000 1.374 86 M HN 0.282 nan 8.290 nan 0.000 0.411 87 G N 0.036 108.894 108.800 0.096 0.000 2.418 87 G HA2 -0.214 3.747 3.960 0.001 0.000 0.217 87 G HA3 -0.214 3.747 3.960 0.001 0.000 0.217 87 G C 1.822 176.731 174.900 0.014 0.000 1.158 87 G CA 0.450 45.586 45.100 0.060 0.000 0.771 87 G HN 0.410 nan 8.290 nan 0.000 0.545 88 R N -0.835 119.684 120.500 0.031 0.000 2.096 88 R HA -0.028 4.312 4.340 0.001 0.000 0.235 88 R C 2.277 178.409 176.300 -0.281 0.000 1.127 88 R CA 1.186 57.254 56.100 -0.054 0.000 0.968 88 R CB -0.486 29.827 30.300 0.022 0.000 0.861 88 R HN 0.442 nan 8.270 nan 0.000 0.440 89 F N 1.137 120.953 119.950 -0.223 0.000 2.186 89 F HA -0.153 4.374 4.527 0.000 0.000 0.299 89 F C 1.942 177.660 175.800 -0.136 0.000 1.090 89 F CA 1.082 58.967 58.000 -0.192 0.000 1.307 89 F CB -0.170 38.768 39.000 -0.104 0.000 1.019 89 F HN -0.294 nan 8.300 nan 0.000 0.489 90 V N 0.524 120.307 119.914 -0.218 0.000 2.358 90 V HA -0.208 3.912 4.120 0.001 0.000 0.246 90 V C 2.796 178.666 176.094 -0.373 0.000 1.047 90 V CA 1.865 63.964 62.300 -0.334 0.000 1.035 90 V CB -1.685 29.958 31.823 -0.300 0.000 0.658 90 V HN 0.533 nan 8.190 nan 0.000 0.452 91 G N -1.132 107.496 108.800 -0.286 0.000 2.440 91 G HA2 -0.356 3.604 3.960 0.001 0.000 0.218 91 G HA3 -0.356 3.604 3.960 0.001 0.000 0.218 91 G C 1.540 176.357 174.900 -0.138 0.000 1.154 91 G CA 1.256 46.301 45.100 -0.092 0.000 0.767 91 G HN 0.581 nan 8.290 nan 0.000 0.552 92 Y N 1.741 121.548 120.300 -0.822 0.000 2.145 92 Y HA -0.103 4.447 4.550 0.001 0.000 0.286 92 Y C 2.897 178.617 175.900 -0.300 0.000 1.145 92 Y CA 1.835 59.556 58.100 -0.631 0.000 1.148 92 Y CB -0.087 37.888 38.460 -0.809 0.000 0.981 92 Y HN -0.010 nan 8.280 nan 0.000 0.507 93 R N 0.616 120.770 120.500 -0.577 0.000 2.127 93 R HA -0.142 4.198 4.340 0.001 0.000 0.238 93 R C 1.321 177.437 176.300 -0.306 0.000 1.134 93 R CA 1.354 57.143 56.100 -0.518 0.000 0.975 93 R CB -1.006 29.009 30.300 -0.475 0.000 0.865 93 R HN 0.546 nan 8.270 nan 0.000 0.447 94 N N 0.008 118.582 118.700 -0.209 0.000 2.322 94 N HA -0.072 4.668 4.740 0.001 0.000 0.194 94 N C 1.112 176.588 175.510 -0.057 0.000 1.126 94 N CA -0.018 52.971 53.050 -0.101 0.000 0.845 94 N CB 0.123 38.566 38.487 -0.074 0.000 0.976 94 N HN 0.194 nan 8.380 nan 0.000 0.475 95 Y N 1.821 122.025 120.300 -0.160 0.000 2.207 95 Y HA -0.134 4.417 4.550 0.001 0.000 0.287 95 Y C 2.314 178.123 175.900 -0.153 0.000 1.156 95 Y CA 1.727 59.762 58.100 -0.108 0.000 1.182 95 Y CB -0.520 37.908 38.460 -0.055 0.000 0.979 95 Y HN -0.010 nan 8.280 nan 0.000 0.521 96 G N -0.680 108.026 108.800 -0.156 0.000 2.421 96 G HA2 -0.244 3.716 3.960 0.001 0.000 0.216 96 G HA3 -0.244 3.716 3.960 0.001 0.000 0.216 96 G C 1.769 176.525 174.900 -0.240 0.000 1.171 96 G CA 1.394 46.372 45.100 -0.204 0.000 0.775 96 G HN 0.354 nan 8.290 nan 0.000 0.543 97 V N 1.456 121.260 119.914 -0.183 0.000 2.295 97 V HA -0.155 3.965 4.120 0.001 0.000 0.246 97 V C 2.819 178.765 176.094 -0.246 0.000 1.049 97 V CA 1.203 63.412 62.300 -0.152 0.000 1.024 97 V CB -0.339 31.441 31.823 -0.072 0.000 0.648 97 V HN 0.280 nan 8.190 nan 0.000 0.447 98 I N -0.256 120.108 120.570 -0.343 0.000 2.163 98 I HA -0.191 3.979 4.170 0.001 0.000 0.243 98 I C 2.704 178.302 176.117 -0.865 0.000 1.085 98 I CA 1.652 62.614 61.300 -0.563 0.000 1.347 98 I CB -1.154 36.518 38.000 -0.547 0.000 1.044 98 I HN 0.316 nan 8.210 nan 0.000 0.408 99 R N 0.716 120.736 120.500 -0.800 0.000 2.105 99 R HA -0.145 4.196 4.340 0.001 0.000 0.239 99 R C 1.982 178.119 176.300 -0.271 0.000 1.135 99 R CA 0.908 56.647 56.100 -0.602 0.000 0.967 99 R CB -0.523 29.453 30.300 -0.540 0.000 0.861 99 R HN 0.461 nan 8.270 nan 0.000 0.442 100 E N 0.651 120.714 120.200 -0.229 0.000 2.106 100 E HA -0.079 4.272 4.350 0.001 0.000 0.192 100 E C 2.168 178.733 176.600 -0.057 0.000 0.984 100 E CA 0.688 57.027 56.400 -0.102 0.000 0.806 100 E CB -0.072 29.574 29.700 -0.090 0.000 0.750 100 E HN 0.317 nan 8.360 nan 0.000 0.458 101 L N -0.063 121.090 121.223 -0.116 0.000 2.217 101 L HA -0.137 4.203 4.340 0.001 0.000 0.211 101 L C 2.303 179.227 176.870 0.090 0.000 1.107 101 L CA 0.624 55.439 54.840 -0.042 0.000 0.783 101 L CB -0.382 41.628 42.059 -0.082 0.000 0.919 101 L HN 0.088 nan 8.230 nan 0.000 0.442 102 Y N 0.167 120.444 120.300 -0.038 0.000 2.293 102 Y HA -0.115 4.436 4.550 0.001 0.000 0.291 102 Y C 2.629 178.644 175.900 0.192 0.000 1.137 102 Y CA 0.311 58.411 58.100 -0.000 0.000 1.202 102 Y CB -1.156 37.334 38.460 0.050 0.000 0.990 102 Y HN 0.121 nan 8.280 nan 0.000 0.537 103 A N 0.267 123.290 122.820 0.338 0.000 1.908 103 A HA -0.189 4.131 4.320 0.001 0.000 0.218 103 A C 1.942 179.693 177.584 0.279 0.000 1.181 103 A CA 2.033 54.261 52.037 0.318 0.000 0.627 103 A CB -0.644 18.433 19.000 0.128 0.000 0.818 103 A HN 0.312 nan 8.150 nan 0.000 0.445 104 D N -0.427 120.066 120.400 0.156 0.000 2.178 104 D HA -0.067 4.573 4.640 0.001 0.000 0.202 104 D C 2.002 178.346 176.300 0.074 0.000 0.974 104 D CA 1.071 55.127 54.000 0.094 0.000 0.841 104 D CB -0.388 40.434 40.800 0.036 0.000 0.953 104 D HN 0.220 nan 8.370 nan 0.000 0.478 105 V N 0.677 120.606 119.914 0.025 0.000 2.295 105 V HA -0.256 3.865 4.120 0.001 0.000 0.246 105 V C 2.100 178.146 176.094 -0.079 0.000 1.049 105 V CA 1.345 63.536 62.300 -0.181 0.000 1.024 105 V CB -0.593 30.924 31.823 -0.510 0.000 0.648 105 V HN 0.062 nan 8.190 nan 0.000 0.447 106 F N 0.975 120.994 119.950 0.115 0.000 2.043 106 F HA -0.281 4.247 4.527 0.001 0.000 0.297 106 F C 2.698 178.582 175.800 0.140 0.000 1.118 106 F CA 2.603 60.770 58.000 0.278 0.000 1.202 106 F CB -0.632 38.538 39.000 0.285 0.000 0.965 106 F HN 0.173 nan 8.300 nan 0.000 0.482 107 R N -0.017 120.660 120.500 0.294 0.000 2.148 107 R HA -0.092 4.248 4.340 0.001 0.000 0.223 107 R C 1.491 177.844 176.300 0.088 0.000 1.088 107 R CA 1.703 57.894 56.100 0.152 0.000 0.985 107 R CB -0.748 29.617 30.300 0.109 0.000 0.880 107 R HN 0.129 nan 8.270 nan 0.000 0.451 108 D N 1.141 121.582 120.400 0.068 0.000 2.178 108 D HA -0.115 4.526 4.640 0.001 0.000 0.201 108 D C 1.817 178.128 176.300 0.017 0.000 0.980 108 D CA 1.760 55.773 54.000 0.022 0.000 0.842 108 D CB 0.216 41.007 40.800 -0.014 0.000 0.948 108 D HN 0.327 nan 8.370 nan 0.000 0.472 109 V N -2.508 117.427 119.914 0.036 0.000 3.647 109 V HA 0.130 4.250 4.120 0.001 0.000 0.279 109 V C 0.344 176.462 176.094 0.039 0.000 1.314 109 V CA -0.152 62.171 62.300 0.038 0.000 1.125 109 V CB -0.061 31.800 31.823 0.063 0.000 0.907 109 V HN 0.043 nan 8.190 nan 0.000 0.434 110 Q N 0.304 120.131 119.800 0.044 0.000 2.481 110 Q HA -0.165 4.175 4.340 0.001 0.000 0.272 110 Q C 0.590 176.561 176.000 -0.049 0.000 1.157 110 Q CA 1.184 56.993 55.803 0.010 0.000 0.935 110 Q CB -2.043 26.694 28.738 -0.002 0.000 1.338 110 Q HN 1.298 nan 8.270 nan 0.000 0.494 111 G N -1.454 107.317 108.800 -0.048 0.000 2.344 111 G HA2 0.344 4.305 3.960 0.001 0.000 0.282 111 G HA3 0.344 4.305 3.960 0.001 0.000 0.282 111 G C -0.907 173.876 174.900 -0.194 0.000 1.281 111 G CA -0.536 44.391 45.100 -0.289 0.000 0.877 111 G HN 0.010 nan 8.290 nan 0.000 0.494 112 F N 1.214 121.039 119.950 -0.209 0.000 2.653 112 F HA 0.255 4.783 4.527 0.001 0.000 0.304 112 F C 2.468 177.984 175.800 -0.474 0.000 1.092 112 F CA 0.070 57.659 58.000 -0.686 0.000 1.279 112 F CB 0.047 38.561 39.000 -0.810 0.000 1.044 112 F HN 0.526 nan 8.300 nan 0.000 0.564 113 R N 1.175 121.669 120.500 -0.009 0.000 2.060 113 R HA 0.380 4.720 4.340 0.001 0.000 0.225 113 R C 1.040 177.414 176.300 0.124 0.000 1.155 113 R CA 0.852 56.980 56.100 0.047 0.000 0.930 113 R CB -1.120 29.206 30.300 0.045 0.000 0.829 113 R HN 0.141 nan 8.270 nan 0.000 0.433 114 G N 1.250 110.147 108.800 0.163 0.000 2.730 114 G HA2 -0.132 3.829 3.960 0.001 0.000 0.686 114 G HA3 -0.132 3.829 3.960 0.001 0.000 0.686 114 G C -2.568 172.368 174.900 0.061 0.000 1.343 114 G CA -0.459 44.727 45.100 0.142 0.000 0.826 114 G HN 0.402 nan 8.290 nan 0.000 0.582 115 P HA 0.261 nan 4.420 nan 0.000 0.273 115 P C -0.068 177.220 177.300 -0.021 0.000 1.250 115 P CA -0.263 62.833 63.100 -0.006 0.000 0.793 115 P CB 0.525 32.210 31.700 -0.026 0.000 1.011 116 K N 1.325 121.704 120.400 -0.036 0.000 2.326 116 K HA 0.245 4.565 4.320 0.001 0.000 0.275 116 K C 0.338 176.883 176.600 -0.092 0.000 1.018 116 K CA -0.372 55.889 56.287 -0.043 0.000 0.962 116 K CB 0.038 32.517 32.500 -0.036 0.000 0.953 116 K HN 0.363 nan 8.250 nan 0.000 0.475 117 M N 2.950 122.496 119.600 -0.090 0.000 2.162 117 M HA 0.069 4.549 4.480 0.001 0.000 0.356 117 M C 0.380 176.600 176.300 -0.134 0.000 1.303 117 M CA 0.119 55.331 55.300 -0.148 0.000 1.116 117 M CB 0.650 33.194 32.600 -0.093 0.000 1.632 117 M HN 0.896 nan 8.290 nan 0.000 0.469 118 T N -0.366 114.076 114.554 -0.187 0.000 2.949 118 T HA 0.703 5.054 4.350 0.001 0.000 0.287 118 T C 1.139 175.772 174.700 -0.112 0.000 1.034 118 T CA -0.382 61.640 62.100 -0.130 0.000 1.018 118 T CB 1.504 70.292 68.868 -0.133 0.000 1.135 118 T HN 0.598 nan 8.240 nan 0.000 0.532 119 A N 0.952 123.732 122.820 -0.067 0.000 1.908 119 A HA 0.142 4.462 4.320 0.001 0.000 0.218 119 A C 2.615 180.179 177.584 -0.034 0.000 1.181 119 A CA 2.132 54.145 52.037 -0.039 0.000 0.627 119 A CB -1.611 17.375 19.000 -0.023 0.000 0.818 119 A HN 1.320 nan 8.150 nan 0.000 0.445 120 A N -0.662 122.130 122.820 -0.046 0.000 1.908 120 A HA -0.169 4.152 4.320 0.001 0.000 0.218 120 A C 2.255 179.828 177.584 -0.017 0.000 1.181 120 A CA 2.000 54.025 52.037 -0.019 0.000 0.627 120 A CB -0.547 18.434 19.000 -0.032 0.000 0.818 120 A HN 0.548 nan 8.150 nan 0.000 0.445 121 M N -1.227 118.266 119.600 -0.178 0.000 2.175 121 M HA -0.120 4.360 4.480 0.001 0.000 0.264 121 M C 2.332 178.605 176.300 -0.044 0.000 1.063 121 M CA 1.388 56.455 55.300 -0.389 0.000 1.119 121 M CB -0.247 31.732 32.600 -1.035 0.000 1.377 121 M HN 0.327 nan 8.290 nan 0.000 0.415 122 R N -0.018 120.465 120.500 -0.028 0.000 2.092 122 R HA -0.114 4.227 4.340 0.001 0.000 0.231 122 R C 2.242 178.616 176.300 0.124 0.000 1.119 122 R CA 1.108 57.248 56.100 0.067 0.000 0.970 122 R CB -0.314 30.000 30.300 0.023 0.000 0.864 122 R HN 0.356 nan 8.270 nan 0.000 0.440 123 K N 0.244 120.707 120.400 0.106 0.000 2.026 123 K HA -0.218 4.102 4.320 0.001 0.000 0.208 123 K C 2.048 178.746 176.600 0.164 0.000 1.048 123 K CA 1.471 57.819 56.287 0.102 0.000 0.929 123 K CB -0.236 32.308 32.500 0.072 0.000 0.713 123 K HN 0.096 nan 8.250 nan 0.000 0.439 124 Y N 1.046 121.422 120.300 0.127 0.000 2.165 124 Y HA -0.239 4.312 4.550 0.001 0.000 0.286 124 Y C 2.573 178.634 175.900 0.268 0.000 1.155 124 Y CA 2.071 60.300 58.100 0.216 0.000 1.164 124 Y CB -0.599 38.072 38.460 0.352 0.000 0.978 124 Y HN 0.125 nan 8.280 nan 0.000 0.513 125 S N -1.143 114.866 115.700 0.515 0.000 2.399 125 S HA -0.161 4.309 4.470 0.001 0.000 0.231 125 S C 1.955 176.663 174.600 0.181 0.000 1.022 125 S CA 1.701 60.126 58.200 0.375 0.000 0.983 125 S CB -0.506 62.944 63.200 0.416 0.000 0.803 125 S HN 0.537 nan 8.310 nan 0.000 0.480 126 S N 0.355 116.134 115.700 0.131 0.000 2.535 126 S HA 0.213 4.684 4.470 0.001 0.000 0.214 126 S C 0.548 175.163 174.600 0.024 0.000 0.980 126 S CA -0.282 57.963 58.200 0.074 0.000 0.907 126 S CB 0.038 63.275 63.200 0.062 0.000 0.790 126 S HN 0.544 nan 8.310 nan 0.000 0.510 127 K N 2.745 123.130 120.400 -0.025 0.000 2.448 127 K HA -0.056 4.265 4.320 0.001 0.000 0.278 127 K C -0.425 176.125 176.600 -0.085 0.000 1.009 127 K CA -0.108 56.101 56.287 -0.130 0.000 0.995 127 K CB 0.313 32.605 32.500 -0.346 0.000 0.917 127 K HN -0.057 nan 8.250 nan 0.000 0.481 128 D N 5.256 125.605 120.400 -0.084 0.000 2.434 128 D HA 0.024 4.664 4.640 0.001 0.000 0.252 128 D C -1.859 174.460 176.300 0.032 0.000 1.185 128 D CA -1.886 52.106 54.000 -0.013 0.000 0.886 128 D CB 1.224 42.013 40.800 -0.019 0.000 1.148 128 D HN 0.305 nan 8.370 nan 0.000 0.483 129 P HA -0.044 nan 4.420 nan 0.000 0.218 129 P C 1.195 178.653 177.300 0.264 0.000 1.148 129 P CA 1.219 64.519 63.100 0.333 0.000 0.822 129 P CB 0.146 31.956 31.700 0.184 0.000 0.784 130 G N -1.097 107.779 108.800 0.126 0.000 2.708 130 G HA2 -0.144 3.817 3.960 0.001 0.000 0.210 130 G HA3 -0.144 3.817 3.960 0.001 0.000 0.210 130 G C 1.070 175.988 174.900 0.030 0.000 1.141 130 G CA 1.184 46.326 45.100 0.071 0.000 0.788 130 G HN 0.376 nan 8.290 nan 0.000 0.531 131 T N -2.981 111.572 114.554 -0.001 0.000 3.054 131 T HA 0.393 4.743 4.350 0.001 0.000 0.255 131 T C 0.422 175.055 174.700 -0.112 0.000 1.035 131 T CA -0.704 61.346 62.100 -0.083 0.000 0.941 131 T CB -0.148 68.631 68.868 -0.148 0.000 1.026 131 T HN -0.042 nan 8.240 nan 0.000 0.533 132 F N 3.632 123.560 119.950 -0.037 0.000 2.406 132 F HA 0.409 4.937 4.527 0.001 0.000 0.327 132 F C -1.708 174.086 175.800 -0.011 0.000 1.153 132 F CA -2.178 55.804 58.000 -0.030 0.000 1.218 132 F CB 0.498 39.475 39.000 -0.037 0.000 1.215 132 F HN -0.038 nan 8.300 nan 0.000 0.570 133 P HA -0.054 nan 4.420 nan 0.000 0.269 133 P C -0.820 176.547 177.300 0.110 0.000 1.209 133 P CA -0.123 63.051 63.100 0.122 0.000 0.776 133 P CB 0.827 32.592 31.700 0.109 0.000 0.876 134 c N 5.163 123.803 118.600 0.066 0.000 2.521 134 c HA 0.511 5.081 4.570 0.001 0.000 0.291 134 c C -0.443 173.664 174.090 0.028 0.000 1.074 134 c CA -0.267 56.095 56.329 0.056 0.000 1.495 134 c CB -1.242 41.299 42.510 0.052 0.000 1.862 134 c HN 0.672 nan 8.230 nan 0.000 0.418 135 K N 3.248 123.658 120.400 0.017 0.000 2.562 135 K HA 0.418 4.739 4.320 0.001 0.000 0.267 135 K C -1.255 175.330 176.600 -0.024 0.000 0.938 135 K CA -0.661 55.625 56.287 -0.002 0.000 0.840 135 K CB 0.628 33.129 32.500 0.001 0.000 1.390 135 K HN 0.306 nan 8.250 nan 0.000 0.428 136 N N 2.830 121.516 118.700 -0.023 0.000 2.406 136 N HA 0.026 4.767 4.740 0.001 0.000 0.265 136 N C -0.562 174.918 175.510 -0.049 0.000 1.203 136 N CA 0.227 53.258 53.050 -0.032 0.000 0.945 136 N CB 0.501 39.004 38.487 0.026 0.000 1.165 136 N HN 0.575 nan 8.380 nan 0.000 0.485 137 E N 0.000 120.137 120.200 -0.105 0.000 2.725 137 E HA 0.000 4.350 4.350 0.001 0.000 0.291 137 E CA 0.000 56.346 56.400 -0.091 0.000 0.976 137 E CB 0.000 29.629 29.700 -0.119 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440