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 1bay_1_A DATA FIRST_RESID 1 DATA SEQUENCE PPYTIVYFPV RGRCEAMRML LADQGQSWKE EVVTXXXXXX XXXXXXXXXX DATA SEQUENCE QLPKFEDGDL TLYQSNAILR HLGRSLGLYG KNQREAAQMD MVNDGVEDLR DATA SEQUENCE GKYVTLIYTN YENGKNDYVK ALPGHLKPFE TLLSQNQGGK AFIVGDQISF DATA SEQUENCE ADYNLLDLLL IHQVLAPGCL DNFPLLSAYV ARLSARPKIK AFLSSPEHVN DATA SEQUENCE RPINGNGKQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.087 177.300 -0.355 0.000 1.155 1 P CA 0.000 62.669 63.100 -0.718 0.000 0.800 1 P CB 0.000 31.306 31.700 -0.656 0.000 0.726 2 P HA 0.325 nan 4.420 nan 0.000 0.271 2 P C -1.051 176.021 177.300 -0.381 0.000 1.233 2 P CA 0.122 63.041 63.100 -0.303 0.000 0.789 2 P CB 0.160 31.776 31.700 -0.139 0.000 0.951 3 Y N -0.667 119.598 120.300 -0.059 0.000 2.377 3 Y HA 0.562 5.114 4.550 0.003 0.000 0.339 3 Y C 0.458 176.291 175.900 -0.111 0.000 1.011 3 Y CA -0.323 57.673 58.100 -0.174 0.000 1.093 3 Y CB 1.664 40.120 38.460 -0.007 0.000 1.201 3 Y HN 0.160 nan 8.280 nan 0.000 0.455 4 T N 4.403 118.874 114.554 -0.138 0.000 2.912 4 T HA 0.625 4.976 4.350 0.003 0.000 0.299 4 T C -0.852 173.808 174.700 -0.067 0.000 1.052 4 T CA -0.625 61.460 62.100 -0.026 0.000 0.996 4 T CB 1.245 70.072 68.868 -0.067 0.000 1.070 4 T HN 0.384 nan 8.240 nan 0.000 0.465 5 I N 2.498 123.145 120.570 0.127 0.000 2.410 5 I HA 0.441 4.613 4.170 0.003 0.000 0.286 5 I C -0.676 175.514 176.117 0.123 0.000 1.009 5 I CA -1.069 60.322 61.300 0.151 0.000 1.111 5 I CB 1.858 39.971 38.000 0.189 0.000 1.262 5 I HN 0.282 nan 8.210 nan 0.000 0.443 6 V N 7.337 127.291 119.914 0.067 0.000 2.370 6 V HA 0.481 4.603 4.120 0.003 0.000 0.279 6 V C -0.837 175.315 176.094 0.097 0.000 1.029 6 V CA -0.519 61.812 62.300 0.053 0.000 0.870 6 V CB 1.141 32.962 31.823 -0.003 0.000 0.984 6 V HN 0.563 nan 8.190 nan 0.000 0.451 7 Y N 4.460 124.690 120.300 -0.118 0.000 2.741 7 Y HA 0.581 5.133 4.550 0.003 0.000 0.339 7 Y C -0.903 174.889 175.900 -0.180 0.000 1.226 7 Y CA -1.986 55.972 58.100 -0.237 0.000 1.072 7 Y CB 1.258 39.677 38.460 -0.069 0.000 1.331 7 Y HN 0.489 nan 8.280 nan 0.000 0.453 8 F N 4.123 123.753 119.950 -0.533 0.000 2.490 8 F HA 0.333 4.862 4.527 0.003 0.000 0.336 8 F C -1.674 173.963 175.800 -0.270 0.000 1.178 8 F CA -1.904 55.852 58.000 -0.407 0.000 1.301 8 F CB -0.053 38.636 39.000 -0.519 0.000 1.175 8 F HN 0.185 nan 8.300 nan 0.000 0.593 9 P HA 0.141 nan 4.420 nan 0.000 0.230 9 P C -0.951 176.396 177.300 0.078 0.000 1.791 9 P CA 0.268 63.419 63.100 0.086 0.000 1.020 9 P CB -0.115 31.626 31.700 0.068 0.000 1.977 10 V N -0.897 119.083 119.914 0.110 0.000 3.159 10 V HA 0.471 4.593 4.120 0.003 0.000 0.308 10 V C 1.315 177.576 176.094 0.277 0.000 1.190 10 V CA -1.185 61.201 62.300 0.144 0.000 1.037 10 V CB 2.389 34.284 31.823 0.121 0.000 1.060 10 V HN -0.032 nan 8.190 nan 0.000 0.437 11 R N 1.183 121.825 120.500 0.237 0.000 2.057 11 R HA 0.233 4.575 4.340 0.003 0.000 0.229 11 R C 1.803 178.310 176.300 0.345 0.000 1.136 11 R CA 1.317 57.580 56.100 0.271 0.000 0.952 11 R CB -0.787 29.627 30.300 0.190 0.000 0.848 11 R HN 1.352 nan 8.270 nan 0.000 0.430 12 G N 1.481 110.480 108.800 0.331 0.000 2.672 12 G HA2 -0.412 3.550 3.960 0.003 0.000 0.356 12 G HA3 -0.412 3.550 3.960 0.003 0.000 0.356 12 G C 0.596 175.651 174.900 0.259 0.000 1.312 12 G CA 1.053 46.375 45.100 0.371 0.000 0.980 12 G HN 0.400 nan 8.290 nan 0.000 0.540 13 R N -0.800 119.841 120.500 0.235 0.000 2.319 13 R HA 0.223 4.565 4.340 0.003 0.000 0.204 13 R C 1.842 178.030 176.300 -0.187 0.000 0.954 13 R CA 0.624 56.731 56.100 0.012 0.000 1.066 13 R CB -0.320 29.983 30.300 0.006 0.000 0.991 13 R HN 0.388 nan 8.270 nan 0.000 0.486 14 C N -0.238 118.937 119.300 -0.207 0.000 3.019 14 C HA 0.151 4.613 4.460 0.003 0.000 0.295 14 C C 1.935 176.867 174.990 -0.095 0.000 1.256 14 C CA -0.309 58.558 59.018 -0.252 0.000 1.706 14 C CB 0.261 27.785 27.740 -0.359 0.000 2.153 14 C HN 0.410 nan 8.230 nan 0.000 0.618 15 E N 1.849 122.075 120.200 0.042 0.000 2.153 15 E HA -0.132 4.219 4.350 0.003 0.000 0.194 15 E C 2.267 178.839 176.600 -0.045 0.000 0.988 15 E CA 1.399 57.863 56.400 0.105 0.000 0.811 15 E CB -0.298 29.545 29.700 0.238 0.000 0.746 15 E HN 0.676 nan 8.360 nan 0.000 0.466 16 A N 1.864 124.639 122.820 -0.075 0.000 1.873 16 A HA -0.183 4.139 4.320 0.003 0.000 0.215 16 A C 2.308 179.733 177.584 -0.264 0.000 1.186 16 A CA 1.997 53.971 52.037 -0.106 0.000 0.616 16 A CB -0.643 18.325 19.000 -0.053 0.000 0.823 16 A HN 0.383 nan 8.150 nan 0.000 0.442 17 M N -1.456 117.946 119.600 -0.330 0.000 2.229 17 M HA -0.038 4.444 4.480 0.003 0.000 0.264 17 M C 1.989 177.877 176.300 -0.686 0.000 1.063 17 M CA 1.788 56.790 55.300 -0.496 0.000 1.114 17 M CB -0.402 31.889 32.600 -0.515 0.000 1.387 17 M HN 0.216 nan 8.290 nan 0.000 0.420 18 R N 0.679 120.792 120.500 -0.644 0.000 2.075 18 R HA 0.084 4.426 4.340 0.003 0.000 0.232 18 R C 2.274 177.913 176.300 -1.102 0.000 1.126 18 R CA 1.906 57.459 56.100 -0.911 0.000 0.963 18 R CB -0.390 29.657 30.300 -0.422 0.000 0.858 18 R HN 0.458 nan 8.270 nan 0.000 0.435 19 M N 0.419 119.471 119.600 -0.912 0.000 2.175 19 M HA -0.145 4.337 4.480 0.003 0.000 0.264 19 M C 2.342 178.191 176.300 -0.751 0.000 1.063 19 M CA 1.368 56.207 55.300 -0.769 0.000 1.119 19 M CB -0.246 32.159 32.600 -0.323 0.000 1.377 19 M HN 0.223 nan 8.290 nan 0.000 0.415 20 L N 0.594 121.227 121.223 -0.984 0.000 2.017 20 L HA -0.229 4.113 4.340 0.003 0.000 0.208 20 L C 2.221 178.610 176.870 -0.803 0.000 1.073 20 L CA 1.459 55.480 54.840 -1.365 0.000 0.745 20 L CB -0.172 41.230 42.059 -1.095 0.000 0.894 20 L HN 0.257 nan 8.230 nan 0.000 0.432 21 L N -0.388 120.396 121.223 -0.732 0.000 2.017 21 L HA -0.191 4.151 4.340 0.003 0.000 0.208 21 L C 2.849 179.581 176.870 -0.229 0.000 1.073 21 L CA 1.169 55.684 54.840 -0.541 0.000 0.745 21 L CB -0.836 40.720 42.059 -0.839 0.000 0.894 21 L HN 0.362 nan 8.230 nan 0.000 0.432 22 A N 0.014 122.705 122.820 -0.215 0.000 1.865 22 A HA -0.321 4.001 4.320 0.003 0.000 0.217 22 A C 1.992 179.562 177.584 -0.023 0.000 1.191 22 A CA 2.325 54.388 52.037 0.043 0.000 0.623 22 A CB -0.825 18.161 19.000 -0.023 0.000 0.826 22 A HN 0.431 nan 8.150 nan 0.000 0.444 23 D N -1.183 119.140 120.400 -0.129 0.000 2.218 23 D HA -0.107 4.535 4.640 0.003 0.000 0.204 23 D C 1.673 177.961 176.300 -0.020 0.000 0.976 23 D CA 0.957 54.936 54.000 -0.036 0.000 0.853 23 D CB 0.021 40.843 40.800 0.037 0.000 0.939 23 D HN 0.328 nan 8.370 nan 0.000 0.481 24 Q N -0.656 119.094 119.800 -0.083 0.000 2.320 24 Q HA 0.222 4.563 4.340 0.003 0.000 0.201 24 Q C 1.126 177.129 176.000 0.005 0.000 0.910 24 Q CA 0.554 56.332 55.803 -0.043 0.000 0.946 24 Q CB 0.547 29.227 28.738 -0.097 0.000 1.062 24 Q HN 0.336 nan 8.270 nan 0.000 0.503 25 G N 1.691 110.509 108.800 0.030 0.000 2.249 25 G HA2 -0.239 3.723 3.960 0.003 0.000 0.273 25 G HA3 -0.239 3.723 3.960 0.003 0.000 0.273 25 G C 0.005 174.965 174.900 0.100 0.000 1.036 25 G CA 0.216 45.356 45.100 0.067 0.000 0.824 25 G HN 0.178 nan 8.290 nan 0.000 0.504 26 Q N -0.296 119.583 119.800 0.132 0.000 2.226 26 Q HA 0.686 5.028 4.340 0.003 0.000 0.256 26 Q C 0.128 176.334 176.000 0.343 0.000 0.962 26 Q CA -0.351 55.580 55.803 0.212 0.000 0.887 26 Q CB 1.871 30.697 28.738 0.147 0.000 1.282 26 Q HN 0.261 nan 8.270 nan 0.000 0.449 27 S N 0.904 116.813 115.700 0.348 0.000 2.638 27 S HA 0.785 5.257 4.470 0.003 0.000 0.298 27 S C -0.879 174.017 174.600 0.492 0.000 1.111 27 S CA -0.712 57.656 58.200 0.280 0.000 1.027 27 S CB 0.905 64.166 63.200 0.103 0.000 1.064 27 S HN 0.597 nan 8.310 nan 0.000 0.525 28 W N 0.336 121.699 121.300 0.105 0.000 2.989 28 W HA 0.685 5.346 4.660 0.002 0.000 0.344 28 W C -2.123 174.437 176.519 0.068 0.000 1.233 28 W CA -0.955 56.458 57.345 0.113 0.000 1.187 28 W CB 0.595 30.119 29.460 0.108 0.000 1.443 28 W HN 0.350 nan 8.180 nan 0.000 0.573 29 K N 1.801 122.328 120.400 0.213 0.000 2.270 29 K HA 0.322 4.643 4.320 0.003 0.000 0.255 29 K C -0.636 176.090 176.600 0.211 0.000 0.936 29 K CA -0.901 55.436 56.287 0.082 0.000 0.809 29 K CB 2.037 34.565 32.500 0.047 0.000 1.131 29 K HN 0.344 nan 8.250 nan 0.000 0.427 30 E N 2.095 122.385 120.200 0.151 0.000 2.216 30 E HA 0.137 4.489 4.350 0.003 0.000 0.279 30 E C -0.984 175.687 176.600 0.120 0.000 0.997 30 E CA -0.317 56.205 56.400 0.203 0.000 0.817 30 E CB 1.939 31.767 29.700 0.213 0.000 1.096 30 E HN 0.486 nan 8.360 nan 0.000 0.393 31 E N 2.163 122.431 120.200 0.114 0.000 2.207 31 E HA 0.244 4.596 4.350 0.003 0.000 0.250 31 E C -1.149 175.494 176.600 0.072 0.000 0.890 31 E CA -0.461 55.982 56.400 0.071 0.000 0.749 31 E CB 1.152 30.880 29.700 0.046 0.000 1.193 31 E HN 0.135 nan 8.360 nan 0.000 0.423 32 V N 4.207 124.163 119.914 0.069 0.000 2.555 32 V HA 0.262 4.384 4.120 0.003 0.000 0.286 32 V C 0.154 176.276 176.094 0.047 0.000 1.044 32 V CA -0.315 62.025 62.300 0.066 0.000 1.026 32 V CB 1.169 33.035 31.823 0.072 0.000 0.981 32 V HN 0.403 nan 8.190 nan 0.000 0.480 33 V N 3.844 123.780 119.914 0.038 0.000 3.040 33 V HA 0.772 4.894 4.120 0.003 0.000 0.312 33 V C 0.155 176.349 176.094 0.166 0.000 1.115 33 V CA -0.353 61.981 62.300 0.057 0.000 0.998 33 V CB 2.642 34.454 31.823 -0.018 0.000 1.042 33 V HN 1.051 nan 8.190 nan 0.000 0.433 52 L N 4.084 125.415 121.223 0.180 0.000 2.483 52 L HA 0.416 4.758 4.340 0.003 0.000 0.275 52 L C -1.639 175.355 176.870 0.208 0.000 1.220 52 L CA -1.453 53.462 54.840 0.124 0.000 0.833 52 L CB 0.020 41.964 42.059 -0.191 0.000 1.102 52 L HN 0.606 nan 8.230 nan 0.000 0.490 53 P HA 0.145 nan 4.420 nan 0.000 0.278 53 P C -1.319 175.953 177.300 -0.047 0.000 1.238 53 P CA -0.517 62.574 63.100 -0.016 0.000 0.794 53 P CB 1.338 32.843 31.700 -0.325 0.000 0.955 54 K N 2.424 122.764 120.400 -0.100 0.000 2.164 54 K HA 0.489 4.811 4.320 0.003 0.000 0.258 54 K C -1.687 174.833 176.600 -0.135 0.000 0.951 54 K CA -0.700 55.380 56.287 -0.345 0.000 0.844 54 K CB 0.851 33.155 32.500 -0.326 0.000 1.099 54 K HN 0.411 nan 8.250 nan 0.000 0.435 55 F N 2.303 122.045 119.950 -0.346 0.000 2.569 55 F HA 0.374 4.903 4.527 0.003 0.000 0.312 55 F C -1.301 174.405 175.800 -0.157 0.000 1.109 55 F CA -0.470 57.413 58.000 -0.195 0.000 0.919 55 F CB 1.974 40.868 39.000 -0.177 0.000 1.211 55 F HN 0.564 nan 8.300 nan 0.000 0.446 56 E N 3.322 123.103 120.200 -0.699 0.000 2.222 56 E HA 0.256 4.608 4.350 0.003 0.000 0.267 56 E C -1.818 174.405 176.600 -0.628 0.000 0.884 56 E CA -0.836 55.275 56.400 -0.481 0.000 0.764 56 E CB 2.060 31.592 29.700 -0.281 0.000 1.169 56 E HN 0.442 nan 8.360 nan 0.000 0.413 57 D N 2.659 122.886 120.400 -0.289 0.000 2.378 57 D HA 0.307 4.948 4.640 0.003 0.000 0.265 57 D C 0.567 176.793 176.300 -0.124 0.000 1.229 57 D CA 0.377 54.302 54.000 -0.125 0.000 0.914 57 D CB 0.451 41.424 40.800 0.287 0.000 1.140 57 D HN 0.662 nan 8.370 nan 0.000 0.516 58 G N 4.112 112.800 108.800 -0.186 0.000 2.591 58 G HA2 -0.359 3.603 3.960 0.003 0.000 0.298 58 G HA3 -0.359 3.603 3.960 0.003 0.000 0.298 58 G C 0.762 175.606 174.900 -0.092 0.000 1.195 58 G CA 0.428 45.450 45.100 -0.131 0.000 0.989 58 G HN 0.492 nan 8.290 nan 0.000 0.551 59 D N 0.446 120.809 120.400 -0.061 0.000 2.347 59 D HA 0.152 4.794 4.640 0.003 0.000 0.215 59 D C 1.085 177.358 176.300 -0.044 0.000 0.976 59 D CA 0.513 54.486 54.000 -0.045 0.000 0.884 59 D CB 0.074 40.856 40.800 -0.030 0.000 0.915 59 D HN 0.281 nan 8.370 nan 0.000 0.526 60 L N 1.050 122.242 121.223 -0.052 0.000 2.265 60 L HA 0.277 4.618 4.340 0.003 0.000 0.288 60 L C -0.384 176.440 176.870 -0.076 0.000 1.058 60 L CA 0.052 54.856 54.840 -0.061 0.000 0.809 60 L CB 1.502 43.510 42.059 -0.084 0.000 1.179 60 L HN -0.309 nan 8.230 nan 0.000 0.429 61 T N 6.505 121.025 114.554 -0.057 0.000 2.797 61 T HA 0.640 4.992 4.350 0.003 0.000 0.279 61 T C -0.323 174.339 174.700 -0.063 0.000 0.991 61 T CA -0.358 61.694 62.100 -0.079 0.000 0.979 61 T CB 0.846 69.691 68.868 -0.038 0.000 0.943 61 T HN 0.435 nan 8.240 nan 0.000 0.444 62 L N 2.648 123.799 121.223 -0.120 0.000 2.333 62 L HA 0.695 5.036 4.340 0.003 0.000 0.263 62 L C -1.300 175.394 176.870 -0.292 0.000 1.014 62 L CA -1.183 53.611 54.840 -0.077 0.000 0.820 62 L CB 1.915 43.965 42.059 -0.015 0.000 1.352 62 L HN 0.614 nan 8.230 nan 0.000 0.421 63 Y N -0.396 119.912 120.300 0.014 0.000 2.605 63 Y HA 0.495 5.047 4.550 0.003 0.000 0.343 63 Y C -0.811 175.081 175.900 -0.013 0.000 1.036 63 Y CA -0.767 57.338 58.100 0.008 0.000 1.065 63 Y CB 1.802 40.269 38.460 0.011 0.000 1.288 63 Y HN 0.437 nan 8.280 nan 0.000 0.481 64 Q N -0.004 119.879 119.800 0.139 0.000 2.344 64 Q HA -0.124 4.218 4.340 0.003 0.000 0.269 64 Q C 0.825 176.812 176.000 -0.022 0.000 1.142 64 Q CA 0.564 56.403 55.803 0.060 0.000 0.604 64 Q CB -1.123 27.649 28.738 0.057 0.000 0.724 64 Q HN 1.001 nan 8.270 nan 0.000 0.319 65 S N 1.105 116.777 115.700 -0.046 0.000 2.392 65 S HA -0.232 4.240 4.470 0.003 0.000 0.232 65 S C 1.173 175.705 174.600 -0.114 0.000 1.041 65 S CA 1.643 59.775 58.200 -0.114 0.000 1.026 65 S CB -0.007 63.131 63.200 -0.103 0.000 0.845 65 S HN 0.646 nan 8.310 nan 0.000 0.465 66 N N 2.205 120.872 118.700 -0.055 0.000 2.354 66 N HA 0.138 4.879 4.740 0.003 0.000 0.179 66 N C 1.970 177.423 175.510 -0.094 0.000 1.021 66 N CA 1.135 54.156 53.050 -0.048 0.000 0.887 66 N CB -0.585 37.908 38.487 0.011 0.000 0.974 66 N HN 0.628 nan 8.380 nan 0.000 0.437 67 A N 1.389 124.166 122.820 -0.072 0.000 1.930 67 A HA -0.020 4.302 4.320 0.003 0.000 0.217 67 A C 2.272 179.786 177.584 -0.117 0.000 1.175 67 A CA 0.710 52.706 52.037 -0.068 0.000 0.627 67 A CB -0.471 18.516 19.000 -0.023 0.000 0.815 67 A HN 0.136 nan 8.150 nan 0.000 0.443 68 I N -0.392 120.070 120.570 -0.180 0.000 2.202 68 I HA -0.240 3.931 4.170 0.003 0.000 0.242 68 I C 2.402 178.304 176.117 -0.358 0.000 1.091 68 I CA 1.026 62.133 61.300 -0.323 0.000 1.368 68 I CB -0.360 37.342 38.000 -0.497 0.000 1.058 68 I HN 0.274 nan 8.210 nan 0.000 0.410 69 L N 0.248 121.279 121.223 -0.320 0.000 2.012 69 L HA -0.246 4.096 4.340 0.003 0.000 0.210 69 L C 2.823 179.397 176.870 -0.493 0.000 1.073 69 L CA 1.585 56.240 54.840 -0.308 0.000 0.748 69 L CB -0.556 41.434 42.059 -0.113 0.000 0.891 69 L HN 0.204 nan 8.230 nan 0.000 0.431 70 R N -1.291 118.863 120.500 -0.578 0.000 2.096 70 R HA -0.212 4.130 4.340 0.003 0.000 0.235 70 R C 2.309 178.450 176.300 -0.265 0.000 1.127 70 R CA 1.482 57.167 56.100 -0.692 0.000 0.968 70 R CB -0.448 29.624 30.300 -0.379 0.000 0.861 70 R HN 0.394 nan 8.270 nan 0.000 0.440 71 H N 0.782 119.713 119.070 -0.232 0.000 2.357 71 H HA -0.023 4.535 4.556 0.003 0.000 0.301 71 H C 1.813 177.073 175.328 -0.113 0.000 1.082 71 H CA 1.472 57.448 56.048 -0.120 0.000 1.342 71 H CB -0.128 29.579 29.762 -0.091 0.000 1.389 71 H HN 0.065 nan 8.280 nan 0.000 0.511 72 L N -0.628 120.399 121.223 -0.327 0.000 2.141 72 L HA -0.034 4.308 4.340 0.003 0.000 0.209 72 L C 2.777 179.506 176.870 -0.234 0.000 1.094 72 L CA 0.996 55.632 54.840 -0.341 0.000 0.763 72 L CB -0.643 41.197 42.059 -0.366 0.000 0.908 72 L HN 0.501 nan 8.230 nan 0.000 0.437 73 G N -0.359 108.311 108.800 -0.218 0.000 2.402 73 G HA2 -0.207 3.755 3.960 0.003 0.000 0.216 73 G HA3 -0.207 3.755 3.960 0.003 0.000 0.216 73 G C 1.776 176.714 174.900 0.062 0.000 1.162 73 G CA 0.296 45.351 45.100 -0.075 0.000 0.777 73 G HN 0.227 nan 8.290 nan 0.000 0.539 74 R N 0.579 121.114 120.500 0.057 0.000 2.062 74 R HA -0.063 4.279 4.340 0.003 0.000 0.231 74 R C 3.148 179.422 176.300 -0.043 0.000 1.136 74 R CA 1.707 57.835 56.100 0.047 0.000 0.948 74 R CB -0.336 29.973 30.300 0.015 0.000 0.845 74 R HN 0.527 nan 8.270 nan 0.000 0.430 75 S N 0.228 115.831 115.700 -0.161 0.000 2.406 75 S HA -0.038 4.434 4.470 0.003 0.000 0.228 75 S C 1.624 176.185 174.600 -0.065 0.000 1.020 75 S CA 0.728 58.848 58.200 -0.134 0.000 0.965 75 S CB 0.032 63.081 63.200 -0.252 0.000 0.798 75 S HN 0.076 nan 8.310 nan 0.000 0.488 76 L N 1.512 122.691 121.223 -0.073 0.000 2.607 76 L HA 0.431 4.773 4.340 0.003 0.000 0.228 76 L C 1.544 178.410 176.870 -0.007 0.000 1.123 76 L CA 0.541 55.360 54.840 -0.035 0.000 0.890 76 L CB -0.945 41.075 42.059 -0.065 0.000 1.103 76 L HN 0.598 nan 8.230 nan 0.000 0.468 77 G N 0.655 109.462 108.800 0.011 0.000 2.256 77 G HA2 -0.258 3.704 3.960 0.003 0.000 0.272 77 G HA3 -0.258 3.704 3.960 0.003 0.000 0.272 77 G C 0.300 175.230 174.900 0.050 0.000 1.076 77 G CA 0.324 45.445 45.100 0.035 0.000 0.882 77 G HN 0.332 nan 8.290 nan 0.000 0.497 78 L N -0.994 120.280 121.223 0.086 0.000 3.168 78 L HA 0.412 4.754 4.340 0.003 0.000 0.277 78 L C 0.458 177.448 176.870 0.199 0.000 1.308 78 L CA -0.595 54.300 54.840 0.091 0.000 0.976 78 L CB 0.364 42.480 42.059 0.096 0.000 1.383 78 L HN 0.191 nan 8.230 nan 0.000 0.572 79 Y N 1.012 121.378 120.300 0.109 0.000 2.715 79 Y HA 0.545 5.097 4.550 0.003 0.000 0.255 79 Y C 0.992 176.947 175.900 0.091 0.000 1.139 79 Y CA -0.357 57.848 58.100 0.174 0.000 1.151 79 Y CB 0.715 39.240 38.460 0.109 0.000 1.201 79 Y HN 0.299 nan 8.280 nan 0.000 0.556 80 G N 1.432 110.356 108.800 0.207 0.000 2.728 80 G HA2 -0.263 3.699 3.960 0.003 0.000 0.294 80 G HA3 -0.263 3.699 3.960 0.003 0.000 0.294 80 G C 0.548 175.498 174.900 0.084 0.000 1.342 80 G CA -0.091 45.084 45.100 0.125 0.000 0.866 80 G HN 0.390 nan 8.290 nan 0.000 0.534 81 K N -0.424 120.009 120.400 0.055 0.000 2.380 81 K HA 0.279 4.601 4.320 0.003 0.000 0.198 81 K C 0.687 177.302 176.600 0.024 0.000 1.070 81 K CA 0.948 57.255 56.287 0.033 0.000 1.040 81 K CB 0.355 32.870 32.500 0.025 0.000 0.903 81 K HN 1.018 nan 8.250 nan 0.000 0.549 82 N N -0.679 118.039 118.700 0.029 0.000 3.243 82 N HA -0.001 4.741 4.740 0.003 0.000 0.280 82 N C 0.103 175.624 175.510 0.018 0.000 1.545 82 N CA -0.883 52.177 53.050 0.016 0.000 0.854 82 N CB 0.799 39.295 38.487 0.015 0.000 1.612 82 N HN -0.133 nan 8.380 nan 0.000 0.577 83 Q N -0.517 119.287 119.800 0.006 0.000 2.096 83 Q HA -0.118 4.223 4.340 0.003 0.000 0.204 83 Q C 1.773 177.788 176.000 0.025 0.000 0.982 83 Q CA 1.659 57.465 55.803 0.005 0.000 0.850 83 Q CB -0.033 28.704 28.738 -0.001 0.000 0.901 83 Q HN 0.584 nan 8.270 nan 0.000 0.422 84 R N 0.393 120.908 120.500 0.026 0.000 2.073 84 R HA -0.160 4.182 4.340 0.003 0.000 0.234 84 R C 1.843 178.172 176.300 0.047 0.000 1.134 84 R CA 1.701 57.820 56.100 0.031 0.000 0.952 84 R CB 0.031 30.344 30.300 0.022 0.000 0.850 84 R HN 0.292 nan 8.270 nan 0.000 0.433 85 E N -0.157 120.076 120.200 0.055 0.000 2.072 85 E HA -0.170 4.182 4.350 0.003 0.000 0.191 85 E C 1.966 178.642 176.600 0.128 0.000 0.985 85 E CA 1.062 57.506 56.400 0.073 0.000 0.801 85 E CB -0.103 29.639 29.700 0.068 0.000 0.750 85 E HN 0.469 nan 8.360 nan 0.000 0.452 86 A N 1.540 124.454 122.820 0.156 0.000 1.902 86 A HA -0.131 4.190 4.320 0.003 0.000 0.217 86 A C 2.374 180.112 177.584 0.256 0.000 1.181 86 A CA 1.753 53.955 52.037 0.275 0.000 0.623 86 A CB -0.535 18.514 19.000 0.081 0.000 0.818 86 A HN 0.292 nan 8.150 nan 0.000 0.443 87 A N -0.903 121.999 122.820 0.137 0.000 1.929 87 A HA -0.138 4.184 4.320 0.003 0.000 0.216 87 A C 2.100 179.742 177.584 0.098 0.000 1.176 87 A CA 1.438 53.541 52.037 0.110 0.000 0.628 87 A CB -0.450 18.588 19.000 0.063 0.000 0.816 87 A HN 0.647 nan 8.150 nan 0.000 0.444 88 Q N -1.022 118.825 119.800 0.077 0.000 2.172 88 Q HA -0.041 4.301 4.340 0.003 0.000 0.200 88 Q C 2.104 178.126 176.000 0.037 0.000 0.964 88 Q CA 1.369 57.199 55.803 0.045 0.000 0.855 88 Q CB -0.230 28.524 28.738 0.027 0.000 0.918 88 Q HN 0.705 nan 8.270 nan 0.000 0.444 89 M N 0.453 120.086 119.600 0.056 0.000 2.132 89 M HA -0.169 4.313 4.480 0.003 0.000 0.263 89 M C 1.346 177.662 176.300 0.026 0.000 1.065 89 M CA 1.178 56.456 55.300 -0.037 0.000 1.122 89 M CB -0.081 32.490 32.600 -0.047 0.000 1.365 89 M HN 0.068 nan 8.290 nan 0.000 0.411 90 D N 0.286 120.799 120.400 0.189 0.000 2.097 90 D HA -0.193 4.449 4.640 0.003 0.000 0.195 90 D C 1.852 178.225 176.300 0.122 0.000 0.989 90 D CA 1.326 55.457 54.000 0.218 0.000 0.827 90 D CB -0.299 40.639 40.800 0.229 0.000 0.966 90 D HN 0.340 nan 8.370 nan 0.000 0.456 91 M N 0.342 119.993 119.600 0.085 0.000 2.080 91 M HA -0.195 4.287 4.480 0.003 0.000 0.260 91 M C 1.964 178.294 176.300 0.051 0.000 1.068 91 M CA 1.363 56.695 55.300 0.053 0.000 1.109 91 M CB 0.035 32.653 32.600 0.030 0.000 1.342 91 M HN -0.133 nan 8.290 nan 0.000 0.405 92 V N 0.830 120.769 119.914 0.042 0.000 2.343 92 V HA -0.275 3.847 4.120 0.003 0.000 0.247 92 V C 2.027 178.176 176.094 0.090 0.000 1.051 92 V CA 2.278 64.626 62.300 0.081 0.000 1.036 92 V CB -1.157 30.680 31.823 0.023 0.000 0.654 92 V HN 0.590 nan 8.190 nan 0.000 0.451 93 N N 0.268 118.982 118.700 0.024 0.000 2.120 93 N HA -0.176 4.566 4.740 0.003 0.000 0.188 93 N C 1.486 177.052 175.510 0.094 0.000 1.024 93 N CA 1.513 54.590 53.050 0.044 0.000 0.852 93 N CB -0.190 38.366 38.487 0.115 0.000 1.003 93 N HN 0.410 nan 8.380 nan 0.000 0.424 94 D N -0.824 119.637 120.400 0.102 0.000 2.149 94 D HA -0.078 4.564 4.640 0.003 0.000 0.198 94 D C 1.835 178.197 176.300 0.104 0.000 0.990 94 D CA 1.295 55.352 54.000 0.095 0.000 0.839 94 D CB -0.816 40.033 40.800 0.081 0.000 0.948 94 D HN 0.449 nan 8.370 nan 0.000 0.460 95 G N 0.434 109.308 108.800 0.123 0.000 2.418 95 G HA2 -0.199 3.762 3.960 0.003 0.000 0.217 95 G HA3 -0.199 3.762 3.960 0.003 0.000 0.217 95 G C 1.858 176.911 174.900 0.255 0.000 1.158 95 G CA 0.761 45.962 45.100 0.168 0.000 0.771 95 G HN 0.242 nan 8.290 nan 0.000 0.545 96 V N 1.001 121.048 119.914 0.223 0.000 2.343 96 V HA -0.170 3.952 4.120 0.003 0.000 0.247 96 V C 2.681 178.827 176.094 0.087 0.000 1.051 96 V CA 2.328 64.684 62.300 0.093 0.000 1.036 96 V CB -0.336 31.470 31.823 -0.029 0.000 0.654 96 V HN 0.493 nan 8.190 nan 0.000 0.451 97 E N 0.481 120.737 120.200 0.094 0.000 2.153 97 E HA -0.215 4.137 4.350 0.003 0.000 0.194 97 E C 1.796 178.463 176.600 0.112 0.000 0.988 97 E CA 1.519 57.976 56.400 0.095 0.000 0.811 97 E CB -0.356 29.397 29.700 0.088 0.000 0.746 97 E HN 0.604 nan 8.360 nan 0.000 0.466 98 D N -0.131 120.339 120.400 0.116 0.000 2.097 98 D HA -0.152 4.490 4.640 0.003 0.000 0.195 98 D C 1.894 178.273 176.300 0.131 0.000 0.989 98 D CA 0.981 55.051 54.000 0.117 0.000 0.827 98 D CB -0.267 40.599 40.800 0.110 0.000 0.966 98 D HN 0.227 nan 8.370 nan 0.000 0.456 99 L N 1.276 122.580 121.223 0.135 0.000 2.093 99 L HA -0.082 4.259 4.340 0.003 0.000 0.208 99 L C 2.310 179.322 176.870 0.236 0.000 1.085 99 L CA 1.468 56.384 54.840 0.126 0.000 0.755 99 L CB -0.476 41.627 42.059 0.074 0.000 0.904 99 L HN -0.133 nan 8.230 nan 0.000 0.435 100 R N -0.836 119.782 120.500 0.196 0.000 2.081 100 R HA -0.126 4.216 4.340 0.003 0.000 0.235 100 R C 2.158 178.632 176.300 0.290 0.000 1.131 100 R CA 1.379 57.618 56.100 0.232 0.000 0.960 100 R CB -0.705 29.680 30.300 0.142 0.000 0.856 100 R HN 0.516 nan 8.270 nan 0.000 0.436 101 G N 0.825 109.755 108.800 0.216 0.000 2.422 101 G HA2 -0.249 3.713 3.960 0.003 0.000 0.218 101 G HA3 -0.249 3.713 3.960 0.003 0.000 0.218 101 G C 1.226 176.259 174.900 0.222 0.000 1.146 101 G CA 0.702 45.919 45.100 0.195 0.000 0.769 101 G HN 0.311 nan 8.290 nan 0.000 0.547 102 K N -0.731 119.818 120.400 0.248 0.000 2.026 102 K HA -0.097 4.225 4.320 0.003 0.000 0.208 102 K C 2.173 178.996 176.600 0.373 0.000 1.048 102 K CA 1.248 57.706 56.287 0.285 0.000 0.929 102 K CB -0.402 32.250 32.500 0.255 0.000 0.713 102 K HN 0.398 nan 8.250 nan 0.000 0.439 103 Y N 1.821 122.302 120.300 0.302 0.000 2.114 103 Y HA -0.320 4.232 4.550 0.003 0.000 0.282 103 Y C 2.004 177.936 175.900 0.053 0.000 1.165 103 Y CA 1.442 59.604 58.100 0.102 0.000 1.148 103 Y CB -0.389 38.156 38.460 0.143 0.000 0.972 103 Y HN -0.230 nan 8.280 nan 0.000 0.504 104 V N -0.246 119.831 119.914 0.271 0.000 2.332 104 V HA -0.365 3.757 4.120 0.003 0.000 0.248 104 V C 2.297 178.511 176.094 0.199 0.000 1.055 104 V CA 2.484 64.941 62.300 0.261 0.000 1.038 104 V CB -1.212 30.797 31.823 0.309 0.000 0.651 104 V HN 0.525 nan 8.190 nan 0.000 0.450 105 T N 0.388 115.031 114.554 0.147 0.000 2.759 105 T HA -0.204 4.148 4.350 0.003 0.000 0.269 105 T C 1.823 176.559 174.700 0.059 0.000 1.042 105 T CA 1.951 64.121 62.100 0.116 0.000 1.140 105 T CB -0.324 68.613 68.868 0.115 0.000 0.864 105 T HN 0.333 nan 8.240 nan 0.000 0.455 106 L N 1.293 122.499 121.223 -0.028 0.000 1.961 106 L HA -0.031 4.311 4.340 0.003 0.000 0.210 106 L C 2.155 178.960 176.870 -0.108 0.000 1.072 106 L CA 1.630 56.401 54.840 -0.115 0.000 0.749 106 L CB -0.811 41.035 42.059 -0.354 0.000 0.889 106 L HN 0.114 nan 8.230 nan 0.000 0.432 107 I N -0.641 119.761 120.570 -0.280 0.000 2.145 107 I HA -0.361 3.811 4.170 0.003 0.000 0.244 107 I C 2.483 178.380 176.117 -0.366 0.000 1.075 107 I CA 2.018 63.090 61.300 -0.380 0.000 1.332 107 I CB -1.456 36.110 38.000 -0.725 0.000 1.033 107 I HN 0.372 nan 8.210 nan 0.000 0.410 108 Y N -0.195 120.041 120.300 -0.107 0.000 2.510 108 Y HA 0.019 4.571 4.550 0.003 0.000 0.273 108 Y C 2.413 178.290 175.900 -0.039 0.000 1.119 108 Y CA 0.701 58.757 58.100 -0.073 0.000 1.286 108 Y CB -0.098 38.326 38.460 -0.061 0.000 1.061 108 Y HN 0.063 nan 8.280 nan 0.000 0.542 109 T N -1.485 113.134 114.554 0.109 0.000 3.058 109 T HA 0.052 4.404 4.350 0.003 0.000 0.247 109 T C 0.542 175.272 174.700 0.051 0.000 0.987 109 T CA 0.435 62.580 62.100 0.075 0.000 1.062 109 T CB 0.072 68.984 68.868 0.073 0.000 1.048 109 T HN -0.016 nan 8.240 nan 0.000 0.468 110 N N 0.460 119.186 118.700 0.044 0.000 2.646 110 N HA 0.207 4.949 4.740 0.003 0.000 0.296 110 N C -0.139 175.379 175.510 0.012 0.000 1.886 110 N CA -0.386 52.682 53.050 0.030 0.000 0.855 110 N CB -0.174 38.328 38.487 0.024 0.000 1.336 110 N HN 0.169 nan 8.380 nan 0.000 0.496 111 Y N 1.090 121.333 120.300 -0.094 0.000 2.114 111 Y HA -0.118 4.434 4.550 0.003 0.000 0.284 111 Y C 1.588 177.436 175.900 -0.087 0.000 1.143 111 Y CA 1.993 60.016 58.100 -0.129 0.000 1.135 111 Y CB 0.330 38.687 38.460 -0.172 0.000 0.980 111 Y HN 0.224 nan 8.280 nan 0.000 0.499 112 E N 0.373 120.608 120.200 0.058 0.000 2.023 112 E HA -0.214 4.137 4.350 0.003 0.000 0.196 112 E C 1.954 178.506 176.600 -0.080 0.000 1.003 112 E CA 1.847 58.246 56.400 -0.002 0.000 0.809 112 E CB -0.407 29.325 29.700 0.053 0.000 0.755 112 E HN 0.444 nan 8.360 nan 0.000 0.449 113 N N -0.368 118.305 118.700 -0.045 0.000 2.173 113 N HA -0.040 4.702 4.740 0.003 0.000 0.184 113 N C 1.827 177.306 175.510 -0.052 0.000 1.025 113 N CA 1.384 54.412 53.050 -0.038 0.000 0.852 113 N CB -0.552 37.928 38.487 -0.011 0.000 0.998 113 N HN 0.277 nan 8.380 nan 0.000 0.427 114 G N 1.063 109.828 108.800 -0.058 0.000 2.534 114 G HA2 -0.188 3.774 3.960 0.003 0.000 0.217 114 G HA3 -0.188 3.774 3.960 0.003 0.000 0.217 114 G C 1.540 176.398 174.900 -0.069 0.000 1.128 114 G CA 0.312 45.390 45.100 -0.037 0.000 0.784 114 G HN 0.298 nan 8.290 nan 0.000 0.542 115 K N 0.726 120.995 120.400 -0.218 0.000 2.044 115 K HA -0.188 4.134 4.320 0.003 0.000 0.210 115 K C 2.248 178.802 176.600 -0.077 0.000 1.049 115 K CA 1.798 57.915 56.287 -0.284 0.000 0.927 115 K CB -0.299 31.855 32.500 -0.576 0.000 0.713 115 K HN 0.382 nan 8.250 nan 0.000 0.443 116 N N 0.713 119.377 118.700 -0.060 0.000 2.018 116 N HA -0.188 4.554 4.740 0.003 0.000 0.196 116 N C 1.455 176.995 175.510 0.049 0.000 1.043 116 N CA 1.970 55.019 53.050 -0.001 0.000 0.856 116 N CB -0.165 38.317 38.487 -0.008 0.000 1.042 116 N HN 0.279 nan 8.380 nan 0.000 0.423 117 D N -0.347 120.083 120.400 0.051 0.000 2.133 117 D HA -0.213 4.429 4.640 0.003 0.000 0.195 117 D C 1.736 178.100 176.300 0.106 0.000 0.997 117 D CA 1.093 55.133 54.000 0.067 0.000 0.840 117 D CB -0.272 40.563 40.800 0.059 0.000 0.947 117 D HN 0.338 nan 8.370 nan 0.000 0.452 118 Y N 2.159 122.463 120.300 0.007 0.000 2.114 118 Y HA -0.250 4.302 4.550 0.003 0.000 0.284 118 Y C 2.413 178.352 175.900 0.066 0.000 1.143 118 Y CA 1.134 59.251 58.100 0.030 0.000 1.135 118 Y CB -0.472 37.987 38.460 -0.003 0.000 0.980 118 Y HN -0.239 nan 8.280 nan 0.000 0.499 119 V N 0.760 120.871 119.914 0.327 0.000 2.392 119 V HA -0.353 3.769 4.120 0.003 0.000 0.249 119 V C 2.185 178.369 176.094 0.151 0.000 1.059 119 V CA 2.385 64.836 62.300 0.252 0.000 1.051 119 V CB -0.668 31.256 31.823 0.169 0.000 0.658 119 V HN 0.369 nan 8.190 nan 0.000 0.455 120 K N 0.516 120.980 120.400 0.106 0.000 2.025 120 K HA -0.050 4.272 4.320 0.003 0.000 0.207 120 K C 2.277 178.923 176.600 0.076 0.000 1.049 120 K CA 1.470 57.805 56.287 0.079 0.000 0.933 120 K CB -0.414 32.121 32.500 0.057 0.000 0.714 120 K HN 0.464 nan 8.250 nan 0.000 0.438 121 A N 1.340 124.198 122.820 0.063 0.000 2.066 121 A HA -0.086 4.236 4.320 0.003 0.000 0.218 121 A C 2.016 179.709 177.584 0.182 0.000 1.157 121 A CA 0.644 52.736 52.037 0.091 0.000 0.670 121 A CB -0.408 18.657 19.000 0.108 0.000 0.804 121 A HN 0.206 nan 8.150 nan 0.000 0.453 122 L N 1.123 122.403 121.223 0.094 0.000 1.978 122 L HA -0.147 4.195 4.340 0.003 0.000 0.218 122 L C -0.519 176.476 176.870 0.207 0.000 1.075 122 L CA 3.047 57.960 54.840 0.122 0.000 0.767 122 L CB -1.226 40.922 42.059 0.148 0.000 0.890 122 L HN 0.253 nan 8.230 nan 0.000 0.434 123 P HA -0.139 nan 4.420 nan 0.000 0.220 123 P C 1.538 178.969 177.300 0.218 0.000 1.144 123 P CA 1.933 65.210 63.100 0.296 0.000 0.800 123 P CB -0.430 31.453 31.700 0.305 0.000 0.772 124 G N -0.786 108.066 108.800 0.086 0.000 2.448 124 G HA2 -0.197 3.765 3.960 0.003 0.000 0.218 124 G HA3 -0.197 3.765 3.960 0.003 0.000 0.218 124 G C 1.046 175.821 174.900 -0.210 0.000 1.135 124 G CA 0.523 45.573 45.100 -0.082 0.000 0.784 124 G HN 0.362 nan 8.290 nan 0.000 0.543 125 H N -0.424 118.610 119.070 -0.061 0.000 2.525 125 H HA 0.278 4.835 4.556 0.003 0.000 0.275 125 H C 2.377 177.649 175.328 -0.092 0.000 0.984 125 H CA 0.330 56.327 56.048 -0.086 0.000 1.264 125 H CB 0.175 29.895 29.762 -0.069 0.000 1.432 125 H HN 0.244 nan 8.280 nan 0.000 0.549 126 L N -0.058 121.138 121.223 -0.044 0.000 2.249 126 L HA -0.014 4.327 4.340 0.003 0.000 0.207 126 L C 2.307 178.965 176.870 -0.352 0.000 1.090 126 L CA 0.531 55.240 54.840 -0.218 0.000 0.802 126 L CB -0.174 41.473 42.059 -0.687 0.000 0.947 126 L HN 0.091 nan 8.230 nan 0.000 0.453 127 K N 1.358 121.625 120.400 -0.222 0.000 2.077 127 K HA -0.176 4.146 4.320 0.003 0.000 0.213 127 K C -0.596 175.947 176.600 -0.096 0.000 1.051 127 K CA 1.915 58.221 56.287 0.033 0.000 0.929 127 K CB -1.351 31.235 32.500 0.143 0.000 0.715 127 K HN 0.151 nan 8.250 nan 0.000 0.451 128 P HA -0.157 nan 4.420 nan 0.000 0.218 128 P C 1.008 178.073 177.300 -0.391 0.000 1.148 128 P CA 1.353 64.242 63.100 -0.351 0.000 0.822 128 P CB -0.123 31.278 31.700 -0.499 0.000 0.784 129 F N 0.598 120.450 119.950 -0.164 0.000 2.234 129 F HA -0.039 4.490 4.527 0.003 0.000 0.296 129 F C 2.680 178.366 175.800 -0.191 0.000 1.089 129 F CA 1.044 58.925 58.000 -0.198 0.000 1.343 129 F CB -1.259 37.589 39.000 -0.253 0.000 1.040 129 F HN -0.045 nan 8.300 nan 0.000 0.498 130 E N 0.308 120.511 120.200 0.006 0.000 2.051 130 E HA -0.156 4.196 4.350 0.003 0.000 0.192 130 E C 2.086 178.694 176.600 0.014 0.000 0.991 130 E CA 2.114 58.535 56.400 0.035 0.000 0.799 130 E CB -0.482 29.335 29.700 0.196 0.000 0.748 130 E HN 0.215 nan 8.360 nan 0.000 0.449 131 T N 0.990 115.541 114.554 -0.005 0.000 2.652 131 T HA -0.160 4.192 4.350 0.003 0.000 0.267 131 T C 1.840 176.517 174.700 -0.038 0.000 1.039 131 T CA 1.463 63.550 62.100 -0.023 0.000 1.153 131 T CB -0.383 68.457 68.868 -0.047 0.000 0.863 131 T HN 0.125 nan 8.240 nan 0.000 0.428 132 L N 0.273 121.461 121.223 -0.058 0.000 2.013 132 L HA -0.117 4.225 4.340 0.003 0.000 0.212 132 L C 2.542 179.382 176.870 -0.049 0.000 1.073 132 L CA 1.262 56.071 54.840 -0.052 0.000 0.753 132 L CB -0.527 41.502 42.059 -0.049 0.000 0.890 132 L HN 0.275 nan 8.230 nan 0.000 0.432 133 L N -0.688 120.496 121.223 -0.065 0.000 2.046 133 L HA -0.225 4.117 4.340 0.003 0.000 0.208 133 L C 2.870 179.715 176.870 -0.042 0.000 1.077 133 L CA 1.618 56.410 54.840 -0.080 0.000 0.747 133 L CB -0.546 41.438 42.059 -0.126 0.000 0.896 133 L HN 0.418 nan 8.230 nan 0.000 0.432 134 S N -0.761 114.923 115.700 -0.026 0.000 2.383 134 S HA -0.283 4.189 4.470 0.003 0.000 0.229 134 S C 1.823 176.414 174.600 -0.015 0.000 1.030 134 S CA 1.215 59.407 58.200 -0.014 0.000 1.002 134 S CB -0.501 62.696 63.200 -0.004 0.000 0.829 134 S HN 0.498 nan 8.310 nan 0.000 0.467 135 Q N 1.136 120.925 119.800 -0.019 0.000 2.167 135 Q HA 0.067 4.409 4.340 0.003 0.000 0.202 135 Q C 0.450 176.444 176.000 -0.011 0.000 0.970 135 Q CA 0.807 56.601 55.803 -0.015 0.000 0.855 135 Q CB -0.271 28.456 28.738 -0.018 0.000 0.911 135 Q HN 0.551 nan 8.270 nan 0.000 0.438 136 N N 1.143 119.835 118.700 -0.014 0.000 2.645 136 N HA 0.018 4.760 4.740 0.003 0.000 0.233 136 N C -1.107 174.399 175.510 -0.006 0.000 1.058 136 N CA 0.173 53.220 53.050 -0.005 0.000 0.942 136 N CB 0.120 38.607 38.487 0.000 0.000 1.210 136 N HN 0.055 nan 8.380 nan 0.000 0.512 137 Q N 2.055 121.854 119.800 -0.003 0.000 2.468 137 Q HA -0.192 4.149 4.340 0.003 0.000 0.289 137 Q C 0.626 176.619 176.000 -0.012 0.000 1.299 137 Q CA 0.738 56.538 55.803 -0.005 0.000 0.838 137 Q CB -1.872 26.865 28.738 -0.001 0.000 1.195 137 Q HN 0.934 nan 8.270 nan 0.000 0.456 138 G N -1.304 107.489 108.800 -0.011 0.000 2.249 138 G HA2 -0.128 3.834 3.960 0.003 0.000 0.273 138 G HA3 -0.128 3.834 3.960 0.003 0.000 0.273 138 G C 0.766 175.656 174.900 -0.017 0.000 1.036 138 G CA 0.701 45.793 45.100 -0.012 0.000 0.824 138 G HN 1.623 nan 8.290 nan 0.000 0.504 139 G N -1.104 107.681 108.800 -0.024 0.000 2.233 139 G HA2 -0.327 3.635 3.960 0.003 0.000 0.270 139 G HA3 -0.327 3.635 3.960 0.003 0.000 0.270 139 G C 1.011 175.890 174.900 -0.035 0.000 1.011 139 G CA 1.249 46.329 45.100 -0.034 0.000 0.762 139 G HN 0.765 nan 8.290 nan 0.000 0.511 140 K N -0.657 119.716 120.400 -0.045 0.000 2.374 140 K HA 0.548 4.870 4.320 0.003 0.000 0.196 140 K C 1.652 178.172 176.600 -0.133 0.000 1.023 140 K CA 0.927 57.174 56.287 -0.067 0.000 1.103 140 K CB 0.497 32.969 32.500 -0.047 0.000 0.848 140 K HN 0.637 nan 8.250 nan 0.000 0.528 141 A N -0.202 122.528 122.820 -0.150 0.000 3.044 141 A HA 0.655 4.977 4.320 0.003 0.000 0.200 141 A C -0.277 176.996 177.584 -0.517 0.000 1.557 141 A CA -0.220 51.646 52.037 -0.285 0.000 1.647 141 A CB 0.051 19.024 19.000 -0.045 0.000 1.580 141 A HN 0.024 nan 8.150 nan 0.000 0.503 142 F N -1.942 118.035 119.950 0.045 0.000 2.611 142 F HA 0.511 5.039 4.527 0.003 0.000 0.374 142 F C 1.180 176.993 175.800 0.021 0.000 1.110 142 F CA -0.397 57.649 58.000 0.077 0.000 1.090 142 F CB 0.832 39.832 39.000 0.000 0.000 1.388 142 F HN 0.330 nan 8.300 nan 0.000 0.501 143 I N 0.392 121.082 120.570 0.201 0.000 2.394 143 I HA -0.014 4.158 4.170 0.003 0.000 0.251 143 I C -0.028 176.094 176.117 0.008 0.000 1.136 143 I CA 1.358 62.650 61.300 -0.013 0.000 1.425 143 I CB 0.019 37.971 38.000 -0.080 0.000 1.079 143 I HN 0.078 nan 8.210 nan 0.000 0.425 144 V N 0.873 120.813 119.914 0.044 0.000 2.567 144 V HA 0.717 4.839 4.120 0.003 0.000 0.298 144 V C 0.133 176.260 176.094 0.056 0.000 1.047 144 V CA -0.310 62.006 62.300 0.026 0.000 0.880 144 V CB 0.561 32.378 31.823 -0.010 0.000 1.009 144 V HN 0.593 nan 8.190 nan 0.000 0.429 145 G N 5.042 113.880 108.800 0.064 0.000 2.725 145 G HA2 -0.143 3.819 3.960 0.003 0.000 0.220 145 G HA3 -0.143 3.819 3.960 0.003 0.000 0.220 145 G C -0.088 174.895 174.900 0.139 0.000 1.357 145 G CA 0.289 45.433 45.100 0.074 0.000 0.866 145 G HN 1.122 nan 8.290 nan 0.000 0.548 146 D N -0.322 120.153 120.400 0.125 0.000 2.340 146 D HA 0.319 4.961 4.640 0.003 0.000 0.217 146 D C 0.828 177.262 176.300 0.224 0.000 1.081 146 D CA 0.625 54.739 54.000 0.189 0.000 0.842 146 D CB 0.388 41.254 40.800 0.110 0.000 0.934 146 D HN 0.674 nan 8.370 nan 0.000 0.511 147 Q N -0.010 119.812 119.800 0.036 0.000 2.389 147 Q HA 0.382 4.724 4.340 0.003 0.000 0.277 147 Q C -0.881 174.608 176.000 -0.851 0.000 1.082 147 Q CA -1.025 54.579 55.803 -0.332 0.000 0.810 147 Q CB 2.956 31.589 28.738 -0.175 0.000 1.374 147 Q HN 0.191 nan 8.270 nan 0.000 0.422 148 I N 1.896 121.572 120.570 -1.489 0.000 2.692 148 I HA 0.051 4.222 4.170 0.003 0.000 0.284 148 I C -0.188 175.595 176.117 -0.556 0.000 1.159 148 I CA 0.696 61.214 61.300 -1.303 0.000 1.423 148 I CB 0.481 37.824 38.000 -1.095 0.000 1.380 148 I HN 0.761 nan 8.210 nan 0.000 0.580 149 S N 5.369 120.807 115.700 -0.437 0.000 2.704 149 S HA 0.348 4.820 4.470 0.003 0.000 0.296 149 S C 0.521 174.990 174.600 -0.218 0.000 1.138 149 S CA -0.694 57.358 58.200 -0.248 0.000 0.875 149 S CB 1.132 64.164 63.200 -0.281 0.000 1.151 149 S HN 0.660 nan 8.310 nan 0.000 0.500 150 F N 0.151 120.035 119.950 -0.109 0.000 2.307 150 F HA 0.172 4.701 4.527 0.003 0.000 0.301 150 F C 2.077 177.841 175.800 -0.060 0.000 1.076 150 F CA 0.772 58.753 58.000 -0.031 0.000 1.383 150 F CB -1.010 37.873 39.000 -0.196 0.000 1.055 150 F HN 0.636 nan 8.300 nan 0.000 0.526 151 A N 0.776 122.936 122.820 -1.100 0.000 1.930 151 A HA -0.134 4.187 4.320 0.003 0.000 0.217 151 A C 2.052 179.431 177.584 -0.343 0.000 1.175 151 A CA 1.633 53.200 52.037 -0.783 0.000 0.627 151 A CB -0.929 17.598 19.000 -0.789 0.000 0.815 151 A HN 0.452 nan 8.150 nan 0.000 0.443 152 D N -0.949 119.262 120.400 -0.315 0.000 2.097 152 D HA -0.169 4.473 4.640 0.003 0.000 0.195 152 D C 1.678 177.854 176.300 -0.207 0.000 0.989 152 D CA 1.516 55.403 54.000 -0.188 0.000 0.827 152 D CB -0.346 40.301 40.800 -0.253 0.000 0.966 152 D HN 0.584 nan 8.370 nan 0.000 0.456 153 Y N 1.298 121.535 120.300 -0.106 0.000 2.224 153 Y HA -0.129 4.423 4.550 0.002 0.000 0.289 153 Y C 2.215 178.055 175.900 -0.099 0.000 1.146 153 Y CA 0.852 58.886 58.100 -0.110 0.000 1.182 153 Y CB -0.763 37.614 38.460 -0.138 0.000 0.983 153 Y HN 0.053 nan 8.280 nan 0.000 0.524 154 N N -0.270 118.450 118.700 0.033 0.000 2.135 154 N HA -0.161 4.581 4.740 0.003 0.000 0.186 154 N C 1.881 177.354 175.510 -0.062 0.000 1.027 154 N CA 0.648 53.690 53.050 -0.013 0.000 0.849 154 N CB -0.159 38.317 38.487 -0.018 0.000 1.002 154 N HN 0.184 nan 8.380 nan 0.000 0.425 155 L N 1.434 122.593 121.223 -0.107 0.000 2.012 155 L HA -0.111 4.231 4.340 0.003 0.000 0.210 155 L C 2.156 178.972 176.870 -0.089 0.000 1.073 155 L CA 1.317 56.048 54.840 -0.182 0.000 0.748 155 L CB -0.968 40.962 42.059 -0.215 0.000 0.891 155 L HN 0.265 nan 8.230 nan 0.000 0.431 156 L N -0.156 121.070 121.223 0.005 0.000 2.013 156 L HA -0.267 4.075 4.340 0.003 0.000 0.212 156 L C 2.179 179.049 176.870 0.000 0.000 1.073 156 L CA 2.440 57.284 54.840 0.007 0.000 0.753 156 L CB -1.006 41.017 42.059 -0.060 0.000 0.890 156 L HN 0.540 nan 8.230 nan 0.000 0.432 157 D N -1.119 119.284 120.400 0.006 0.000 2.123 157 D HA -0.257 4.385 4.640 0.003 0.000 0.196 157 D C 2.159 178.457 176.300 -0.003 0.000 0.992 157 D CA 1.519 55.532 54.000 0.021 0.000 0.833 157 D CB -0.172 40.644 40.800 0.027 0.000 0.954 157 D HN 0.338 nan 8.370 nan 0.000 0.455 158 L N 0.047 121.246 121.223 -0.040 0.000 2.046 158 L HA -0.078 4.263 4.340 0.003 0.000 0.208 158 L C 2.078 178.957 176.870 0.015 0.000 1.077 158 L CA 1.437 56.250 54.840 -0.046 0.000 0.747 158 L CB -0.321 41.660 42.059 -0.130 0.000 0.896 158 L HN 0.204 nan 8.230 nan 0.000 0.432 159 L N -1.504 119.694 121.223 -0.040 0.000 2.056 159 L HA -0.205 4.137 4.340 0.003 0.000 0.207 159 L C 2.488 179.397 176.870 0.065 0.000 1.078 159 L CA 1.065 55.901 54.840 -0.007 0.000 0.749 159 L CB -0.582 41.465 42.059 -0.019 0.000 0.901 159 L HN 0.293 nan 8.230 nan 0.000 0.433 160 L N 0.325 121.578 121.223 0.050 0.000 2.012 160 L HA -0.237 4.105 4.340 0.003 0.000 0.210 160 L C 2.599 179.507 176.870 0.064 0.000 1.073 160 L CA 1.651 56.529 54.840 0.063 0.000 0.748 160 L CB -0.564 41.535 42.059 0.067 0.000 0.891 160 L HN 0.355 nan 8.230 nan 0.000 0.431 161 I N -3.530 117.058 120.570 0.029 0.000 2.493 161 I HA -0.228 3.944 4.170 0.003 0.000 0.254 161 I C 2.185 178.271 176.117 -0.051 0.000 1.160 161 I CA 1.406 62.684 61.300 -0.035 0.000 1.445 161 I CB -0.628 37.263 38.000 -0.181 0.000 1.086 161 I HN 0.183 nan 8.210 nan 0.000 0.433 162 H N 1.175 120.228 119.070 -0.029 0.000 2.428 162 H HA 0.004 4.562 4.556 0.003 0.000 0.296 162 H C 2.207 177.588 175.328 0.089 0.000 1.062 162 H CA 1.427 57.510 56.048 0.058 0.000 1.350 162 H CB -0.029 29.765 29.762 0.054 0.000 1.403 162 H HN 0.469 nan 8.280 nan 0.000 0.533 163 Q N -0.276 119.622 119.800 0.163 0.000 2.224 163 Q HA -0.081 4.261 4.340 0.003 0.000 0.203 163 Q C 2.037 178.096 176.000 0.099 0.000 0.970 163 Q CA 1.149 57.027 55.803 0.126 0.000 0.865 163 Q CB 0.274 29.072 28.738 0.100 0.000 0.922 163 Q HN 0.322 nan 8.270 nan 0.000 0.445 164 V N 0.855 120.819 119.914 0.084 0.000 2.407 164 V HA -0.176 3.946 4.120 0.003 0.000 0.245 164 V C 2.029 178.169 176.094 0.076 0.000 1.041 164 V CA 0.966 63.308 62.300 0.069 0.000 1.040 164 V CB -0.323 31.535 31.823 0.058 0.000 0.671 164 V HN 0.413 nan 8.190 nan 0.000 0.455 165 L N 0.272 121.544 121.223 0.082 0.000 2.093 165 L HA 0.095 4.437 4.340 0.003 0.000 0.208 165 L C 1.032 177.958 176.870 0.093 0.000 1.085 165 L CA 2.018 56.909 54.840 0.085 0.000 0.755 165 L CB -0.284 41.807 42.059 0.054 0.000 0.904 165 L HN 0.404 nan 8.230 nan 0.000 0.435 166 A N 0.551 123.444 122.820 0.122 0.000 2.745 166 A HA 0.553 4.875 4.320 0.003 0.000 0.301 166 A C -2.570 175.086 177.584 0.121 0.000 1.188 166 A CA -0.986 51.126 52.037 0.125 0.000 0.746 166 A CB 0.487 19.589 19.000 0.169 0.000 1.207 166 A HN 0.027 nan 8.150 nan 0.000 0.432 167 P HA 0.347 nan 4.420 nan 0.000 0.267 167 P C 1.161 178.514 177.300 0.087 0.000 1.205 167 P CA 1.988 65.138 63.100 0.085 0.000 0.765 167 P CB 0.936 32.675 31.700 0.065 0.000 0.828 168 G N 2.353 111.209 108.800 0.094 0.000 2.176 168 G HA2 -0.336 3.626 3.960 0.003 0.000 0.232 168 G HA3 -0.336 3.626 3.960 0.003 0.000 0.232 168 G C 1.134 176.109 174.900 0.124 0.000 0.986 168 G CA 0.109 45.264 45.100 0.093 0.000 0.643 168 G HN 0.661 nan 8.290 nan 0.000 0.522 169 C N -0.228 119.165 119.300 0.156 0.000 2.419 169 C HA 0.349 4.811 4.460 0.003 0.000 0.281 169 C C 2.362 177.525 174.990 0.287 0.000 1.336 169 C CA 1.160 60.303 59.018 0.209 0.000 1.770 169 C CB -1.210 26.662 27.740 0.220 0.000 1.929 169 C HN 0.432 nan 8.230 nan 0.000 0.509 170 L N 0.893 122.260 121.223 0.240 0.000 2.592 170 L HA 0.095 4.437 4.340 0.003 0.000 0.227 170 L C 1.862 178.879 176.870 0.245 0.000 1.127 170 L CA 0.301 55.326 54.840 0.307 0.000 0.884 170 L CB -0.596 41.578 42.059 0.191 0.000 1.065 170 L HN 0.231 nan 8.230 nan 0.000 0.457 171 D N 0.901 121.390 120.400 0.148 0.000 2.116 171 D HA -0.243 4.399 4.640 0.003 0.000 0.193 171 D C 1.669 177.956 176.300 -0.022 0.000 0.998 171 D CA 1.495 55.531 54.000 0.059 0.000 0.836 171 D CB -0.079 40.742 40.800 0.036 0.000 0.951 171 D HN 0.244 nan 8.370 nan 0.000 0.449 172 N N -1.021 117.593 118.700 -0.143 0.000 2.515 172 N HA -0.057 4.685 4.740 0.003 0.000 0.191 172 N C -0.797 174.278 175.510 -0.725 0.000 1.182 172 N CA 0.125 52.911 53.050 -0.440 0.000 0.879 172 N CB -0.022 38.108 38.487 -0.594 0.000 0.984 172 N HN -0.068 nan 8.380 nan 0.000 0.453 173 F N -0.074 119.889 119.950 0.022 0.000 2.660 173 F HA 0.393 4.921 4.527 0.002 0.000 0.352 173 F C -1.580 174.231 175.800 0.018 0.000 1.257 173 F CA -2.104 55.907 58.000 0.018 0.000 1.200 173 F CB 1.664 40.680 39.000 0.026 0.000 1.473 173 F HN -0.066 nan 8.300 nan 0.000 0.561 174 P HA -0.192 nan 4.420 nan 0.000 0.216 174 P C 1.631 178.984 177.300 0.088 0.000 1.150 174 P CA 1.537 64.685 63.100 0.079 0.000 0.837 174 P CB 0.624 32.345 31.700 0.035 0.000 0.786 175 L N -1.335 119.945 121.223 0.094 0.000 2.093 175 L HA -0.103 4.239 4.340 0.003 0.000 0.208 175 L C 2.871 179.784 176.870 0.073 0.000 1.085 175 L CA 1.112 55.990 54.840 0.064 0.000 0.755 175 L CB -0.835 41.245 42.059 0.036 0.000 0.904 175 L HN -0.085 nan 8.230 nan 0.000 0.435 176 L N -1.059 120.218 121.223 0.090 0.000 2.109 176 L HA -0.130 4.212 4.340 0.003 0.000 0.207 176 L C 2.714 179.672 176.870 0.146 0.000 1.086 176 L CA 0.844 55.728 54.840 0.074 0.000 0.760 176 L CB -0.383 41.685 42.059 0.015 0.000 0.910 176 L HN 0.179 nan 8.230 nan 0.000 0.437 177 S N 0.242 116.024 115.700 0.137 0.000 2.368 177 S HA -0.188 4.284 4.470 0.003 0.000 0.225 177 S C 2.188 176.842 174.600 0.091 0.000 1.030 177 S CA 1.256 59.523 58.200 0.112 0.000 0.999 177 S CB -0.343 62.919 63.200 0.102 0.000 0.844 177 S HN 0.498 nan 8.310 nan 0.000 0.459 178 A N 0.738 123.611 122.820 0.089 0.000 1.898 178 A HA -0.072 4.250 4.320 0.003 0.000 0.216 178 A C 1.955 179.581 177.584 0.070 0.000 1.181 178 A CA 1.463 53.536 52.037 0.061 0.000 0.620 178 A CB -1.022 18.006 19.000 0.047 0.000 0.819 178 A HN 0.557 nan 8.150 nan 0.000 0.442 179 Y N 0.800 121.071 120.300 -0.049 0.000 2.128 179 Y HA -0.233 4.319 4.550 0.004 0.000 0.284 179 Y C 2.312 178.173 175.900 -0.066 0.000 1.154 179 Y CA 2.184 60.236 58.100 -0.081 0.000 1.149 179 Y CB -0.461 37.950 38.460 -0.081 0.000 0.976 179 Y HN 0.061 nan 8.280 nan 0.000 0.505 180 V N 0.598 120.540 119.914 0.047 0.000 2.287 180 V HA -0.357 3.765 4.120 0.003 0.000 0.248 180 V C 2.707 178.753 176.094 -0.079 0.000 1.053 180 V CA 1.956 64.223 62.300 -0.055 0.000 1.027 180 V CB -1.639 30.209 31.823 0.041 0.000 0.646 180 V HN 0.605 nan 8.190 nan 0.000 0.447 181 A N -0.248 122.554 122.820 -0.031 0.000 1.902 181 A HA -0.256 4.066 4.320 0.003 0.000 0.217 181 A C 2.417 179.964 177.584 -0.062 0.000 1.181 181 A CA 2.073 54.092 52.037 -0.030 0.000 0.623 181 A CB -0.576 18.421 19.000 -0.006 0.000 0.818 181 A HN 0.481 nan 8.150 nan 0.000 0.443 182 R N -0.850 119.595 120.500 -0.092 0.000 2.070 182 R HA -0.127 4.215 4.340 0.003 0.000 0.233 182 R C 1.864 178.076 176.300 -0.147 0.000 1.137 182 R CA 1.811 57.840 56.100 -0.119 0.000 0.945 182 R CB -0.411 29.798 30.300 -0.151 0.000 0.845 182 R HN 0.402 nan 8.270 nan 0.000 0.430 183 L N 0.467 121.544 121.223 -0.243 0.000 2.201 183 L HA -0.039 4.303 4.340 0.003 0.000 0.212 183 L C 2.331 179.134 176.870 -0.111 0.000 1.105 183 L CA 1.368 56.077 54.840 -0.219 0.000 0.775 183 L CB -0.279 41.535 42.059 -0.408 0.000 0.913 183 L HN 0.100 nan 8.230 nan 0.000 0.440 184 S N -0.651 114.991 115.700 -0.097 0.000 2.453 184 S HA -0.033 4.439 4.470 0.003 0.000 0.231 184 S C 2.023 176.615 174.600 -0.014 0.000 1.005 184 S CA 0.869 59.047 58.200 -0.038 0.000 0.949 184 S CB -0.197 62.986 63.200 -0.028 0.000 0.774 184 S HN 0.471 nan 8.310 nan 0.000 0.510 185 A N 1.246 124.052 122.820 -0.025 0.000 2.169 185 A HA 0.155 4.477 4.320 0.003 0.000 0.212 185 A C 0.898 178.485 177.584 0.005 0.000 1.153 185 A CA -0.088 51.944 52.037 -0.009 0.000 0.756 185 A CB -0.096 18.894 19.000 -0.016 0.000 0.813 185 A HN 0.342 nan 8.150 nan 0.000 0.471 186 R N 0.566 121.071 120.500 0.008 0.000 2.480 186 R HA 0.100 4.442 4.340 0.003 0.000 0.303 186 R C -1.765 174.560 176.300 0.042 0.000 0.985 186 R CA -1.076 55.043 56.100 0.031 0.000 1.051 186 R CB -0.003 30.326 30.300 0.048 0.000 0.935 186 R HN 0.158 nan 8.270 nan 0.000 0.410 187 P HA -0.303 nan 4.420 nan 0.000 0.218 187 P C 0.421 177.756 177.300 0.058 0.000 1.165 187 P CA 1.719 64.845 63.100 0.043 0.000 0.922 187 P CB 0.188 31.912 31.700 0.039 0.000 0.794 188 K N -1.262 119.178 120.400 0.067 0.000 2.148 188 K HA -0.039 4.283 4.320 0.003 0.000 0.204 188 K C 2.132 178.801 176.600 0.117 0.000 1.050 188 K CA 1.050 57.388 56.287 0.085 0.000 0.942 188 K CB -0.427 32.116 32.500 0.072 0.000 0.724 188 K HN 0.204 nan 8.250 nan 0.000 0.446 189 I N 0.936 121.567 120.570 0.103 0.000 2.406 189 I HA -0.200 3.972 4.170 0.003 0.000 0.249 189 I C 2.485 178.679 176.117 0.128 0.000 1.122 189 I CA 0.861 62.237 61.300 0.127 0.000 1.431 189 I CB -0.086 37.971 38.000 0.095 0.000 1.087 189 I HN 0.116 nan 8.210 nan 0.000 0.424 190 K N 1.559 122.006 120.400 0.078 0.000 2.057 190 K HA -0.183 4.139 4.320 0.003 0.000 0.207 190 K C 2.218 178.849 176.600 0.051 0.000 1.049 190 K CA 1.520 57.836 56.287 0.049 0.000 0.931 190 K CB -0.075 32.446 32.500 0.035 0.000 0.714 190 K HN 0.264 nan 8.250 nan 0.000 0.440 191 A N 0.835 123.700 122.820 0.075 0.000 1.877 191 A HA -0.183 4.139 4.320 0.003 0.000 0.216 191 A C 2.014 179.649 177.584 0.084 0.000 1.186 191 A CA 1.493 53.573 52.037 0.072 0.000 0.620 191 A CB -0.877 18.174 19.000 0.085 0.000 0.822 191 A HN 0.525 nan 8.150 nan 0.000 0.443 192 F N 0.708 120.660 119.950 0.004 0.000 2.102 192 F HA -0.129 4.399 4.527 0.002 0.000 0.298 192 F C 1.859 177.615 175.800 -0.073 0.000 1.105 192 F CA 1.723 59.725 58.000 0.003 0.000 1.239 192 F CB -0.310 38.701 39.000 0.018 0.000 0.991 192 F HN 0.124 nan 8.300 nan 0.000 0.474 193 L N -0.498 120.605 121.223 -0.200 0.000 2.353 193 L HA -0.173 4.169 4.340 0.003 0.000 0.220 193 L C 1.887 178.658 176.870 -0.164 0.000 1.133 193 L CA 1.184 55.772 54.840 -0.419 0.000 0.798 193 L CB -0.704 41.246 42.059 -0.182 0.000 0.922 193 L HN 0.130 nan 8.230 nan 0.000 0.445 194 S N -1.033 114.610 115.700 -0.094 0.000 2.556 194 S HA 0.034 4.506 4.470 0.003 0.000 0.216 194 S C 0.906 175.481 174.600 -0.043 0.000 0.970 194 S CA -0.145 58.037 58.200 -0.029 0.000 0.912 194 S CB 0.127 63.322 63.200 -0.009 0.000 0.790 194 S HN 0.493 nan 8.310 nan 0.000 0.504 195 S N 2.068 117.703 115.700 -0.108 0.000 2.580 195 S HA 0.276 4.747 4.470 0.003 0.000 0.274 195 S C -2.102 172.457 174.600 -0.068 0.000 1.329 195 S CA -1.011 57.132 58.200 -0.094 0.000 1.036 195 S CB 0.967 64.085 63.200 -0.138 0.000 0.919 195 S HN -0.099 nan 8.310 nan 0.000 0.515 196 P HA -0.162 nan 4.420 nan 0.000 0.215 196 P C 1.539 178.818 177.300 -0.036 0.000 1.153 196 P CA 1.585 64.664 63.100 -0.034 0.000 0.853 196 P CB -0.077 31.608 31.700 -0.025 0.000 0.788 197 E N -0.905 119.278 120.200 -0.029 0.000 2.160 197 E HA -0.304 4.048 4.350 0.003 0.000 0.195 197 E C 1.912 178.511 176.600 -0.001 0.000 0.991 197 E CA 1.430 57.833 56.400 0.006 0.000 0.810 197 E CB -0.961 28.768 29.700 0.048 0.000 0.742 197 E HN 0.358 nan 8.360 nan 0.000 0.466 198 H N 0.737 119.689 119.070 -0.198 0.000 2.355 198 H HA 0.049 4.607 4.556 0.003 0.000 0.303 198 H C 2.019 177.274 175.328 -0.121 0.000 1.061 198 H CA 1.557 57.462 56.048 -0.239 0.000 1.368 198 H CB -0.062 29.331 29.762 -0.614 0.000 1.412 198 H HN 0.026 nan 8.280 nan 0.000 0.523 199 V N 1.184 120.999 119.914 -0.165 0.000 2.392 199 V HA -0.219 3.902 4.120 0.003 0.000 0.249 199 V C 0.776 176.782 176.094 -0.147 0.000 1.059 199 V CA 1.890 64.096 62.300 -0.156 0.000 1.051 199 V CB -0.392 31.403 31.823 -0.046 0.000 0.658 199 V HN 0.548 nan 8.190 nan 0.000 0.455 200 N N 0.906 119.545 118.700 -0.102 0.000 2.714 200 N HA 0.228 4.970 4.740 0.003 0.000 0.298 200 N C 0.026 175.500 175.510 -0.059 0.000 1.298 200 N CA 0.075 53.084 53.050 -0.068 0.000 1.007 200 N CB 0.344 38.808 38.487 -0.038 0.000 1.318 200 N HN 0.441 nan 8.380 nan 0.000 0.516 201 R N 1.423 121.867 120.500 -0.094 0.000 2.514 201 R HA 0.330 4.672 4.340 0.003 0.000 0.296 201 R C -2.740 173.524 176.300 -0.060 0.000 1.012 201 R CA -1.413 54.658 56.100 -0.048 0.000 0.897 201 R CB 2.100 32.391 30.300 -0.016 0.000 1.184 201 R HN -0.032 nan 8.270 nan 0.000 0.440 202 P HA 0.022 nan 4.420 nan 0.000 0.269 202 P C 0.668 177.972 177.300 0.006 0.000 1.209 202 P CA 0.005 63.089 63.100 -0.028 0.000 0.776 202 P CB 0.969 32.652 31.700 -0.029 0.000 0.876 203 I N 1.215 121.788 120.570 0.006 0.000 2.179 203 I HA -0.236 3.936 4.170 0.003 0.000 0.242 203 I C 0.877 177.055 176.117 0.103 0.000 1.088 203 I CA 1.707 63.044 61.300 0.061 0.000 1.357 203 I CB -0.400 37.638 38.000 0.063 0.000 1.051 203 I HN 0.464 nan 8.210 nan 0.000 0.409 204 N N -0.792 117.932 118.700 0.041 0.000 2.381 204 N HA 0.346 5.088 4.740 0.003 0.000 0.294 204 N C 0.581 176.094 175.510 0.005 0.000 1.216 204 N CA -0.175 52.901 53.050 0.043 0.000 0.803 204 N CB 1.328 39.732 38.487 -0.139 0.000 1.372 204 N HN -0.036 nan 8.380 nan 0.000 0.500 205 G N -0.724 108.133 108.800 0.094 0.000 2.848 205 G HA2 -0.147 3.815 3.960 0.003 0.000 0.208 205 G HA3 -0.147 3.815 3.960 0.003 0.000 0.208 205 G C 0.339 175.231 174.900 -0.014 0.000 1.152 205 G CA 0.313 45.438 45.100 0.042 0.000 0.789 205 G HN 0.824 nan 8.290 nan 0.000 0.531 206 N N -1.970 116.656 118.700 -0.123 0.000 2.200 206 N HA 0.294 5.036 4.740 0.003 0.000 0.224 206 N C 1.459 176.848 175.510 -0.201 0.000 1.179 206 N CA 0.319 53.272 53.050 -0.161 0.000 0.877 206 N CB 0.539 38.896 38.487 -0.217 0.000 1.072 206 N HN 0.122 nan 8.380 nan 0.000 0.519 207 G N 0.963 109.651 108.800 -0.186 0.000 2.245 207 G HA2 -0.335 3.627 3.960 0.003 0.000 0.264 207 G HA3 -0.335 3.627 3.960 0.003 0.000 0.264 207 G C -0.108 174.641 174.900 -0.251 0.000 0.985 207 G CA 0.360 45.354 45.100 -0.177 0.000 0.625 207 G HN 0.411 nan 8.290 nan 0.000 0.536 208 K N 0.776 120.948 120.400 -0.380 0.000 2.118 208 K HA 0.632 4.954 4.320 0.003 0.000 0.264 208 K C 0.561 176.888 176.600 -0.455 0.000 1.000 208 K CA 0.128 56.072 56.287 -0.570 0.000 0.929 208 K CB 0.905 32.861 32.500 -0.907 0.000 1.021 208 K HN 0.738 nan 8.250 nan 0.000 0.463 209 Q N 0.000 119.568 119.800 -0.386 0.000 2.315 209 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 209 Q CA 0.000 55.724 55.803 -0.132 0.000 1.022 209 Q CB 0.000 28.703 28.738 -0.058 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481