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 2j5l_1_C DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVKPGGSLKL ScAASGFIFS DYYMYWVRQT PEKRLEWVAT DATA SEQUENCE IDGNSYTYYV DSVKGRFTIS RDNAKNNLYL QLKSEDTAIY YcARDGPTDF DATA SEQUENCE GYWGQGTLVT VSEAKTTPPS VYPLAPGSAA XXQTNSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVPSSXPRP DATA SEQUENCE XSETVTXcNV AHPASSTKVD KKIXXVPRXX XDC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.566 176.600 -0.057 0.000 1.382 1 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 1 E CB 0.000 29.704 29.700 0.007 0.000 0.812 2 V N 2.533 122.330 119.914 -0.196 0.000 3.032 2 V HA 0.081 4.201 4.120 -0.000 0.000 0.307 2 V C 0.109 176.106 176.094 -0.161 0.000 1.097 2 V CA 0.486 62.589 62.300 -0.328 0.000 1.191 2 V CB 0.486 31.714 31.823 -0.992 0.000 0.964 2 V HN 0.666 nan 8.190 nan 0.000 0.494 3 Q N 2.755 122.516 119.800 -0.065 0.000 2.479 3 Q HA 0.523 4.863 4.340 -0.000 0.000 0.276 3 Q C -2.044 173.998 176.000 0.069 0.000 0.989 3 Q CA -0.897 54.915 55.803 0.015 0.000 0.864 3 Q CB 2.533 31.296 28.738 0.042 0.000 1.444 3 Q HN 0.405 nan 8.270 nan 0.000 0.388 4 L N 1.683 122.948 121.223 0.070 0.000 2.555 4 L HA 0.389 4.729 4.340 -0.000 0.000 0.264 4 L C -1.207 175.707 176.870 0.074 0.000 0.972 4 L CA -0.367 54.522 54.840 0.081 0.000 0.876 4 L CB 2.089 44.187 42.059 0.065 0.000 1.216 4 L HN 0.485 nan 8.230 nan 0.000 0.415 5 V N 3.195 123.143 119.914 0.057 0.000 2.293 5 V HA 0.434 4.554 4.120 -0.000 0.000 0.275 5 V C 0.294 176.424 176.094 0.061 0.000 1.021 5 V CA -0.844 61.490 62.300 0.058 0.000 0.815 5 V CB 1.267 33.114 31.823 0.040 0.000 1.025 5 V HN 0.627 nan 8.190 nan 0.000 0.448 6 E N 2.804 123.062 120.200 0.096 0.000 2.349 6 E HA 0.695 5.045 4.350 -0.000 0.000 0.265 6 E C 0.201 176.864 176.600 0.104 0.000 1.064 6 E CA -0.121 56.362 56.400 0.139 0.000 0.886 6 E CB 1.396 31.220 29.700 0.208 0.000 1.036 6 E HN 0.874 nan 8.360 nan 0.000 0.413 7 S N -0.621 115.143 115.700 0.105 0.000 2.703 7 S HA 0.609 5.079 4.470 -0.000 0.000 0.273 7 S C 0.464 175.077 174.600 0.022 0.000 1.178 7 S CA -0.644 57.586 58.200 0.050 0.000 0.838 7 S CB 0.999 64.217 63.200 0.031 0.000 1.178 7 S HN 1.012 nan 8.310 nan 0.000 0.494 8 G N -0.233 108.561 108.800 -0.009 0.000 2.249 8 G HA2 0.070 4.030 3.960 -0.000 0.000 0.273 8 G HA3 0.070 4.030 3.960 -0.000 0.000 0.273 8 G C 0.659 175.513 174.900 -0.076 0.000 1.036 8 G CA 0.518 45.596 45.100 -0.037 0.000 0.824 8 G HN 1.416 nan 8.290 nan 0.000 0.504 9 G N -1.449 107.307 108.800 -0.074 0.000 2.535 9 G HA2 0.913 4.873 3.960 -0.000 0.000 0.282 9 G HA3 0.913 4.873 3.960 -0.000 0.000 0.282 9 G C 0.749 175.595 174.900 -0.091 0.000 1.350 9 G CA 0.731 45.768 45.100 -0.106 0.000 1.039 9 G HN 1.861 nan 8.290 nan 0.000 0.509 10 G N -1.924 106.823 108.800 -0.088 0.000 2.260 10 G HA2 0.415 4.375 3.960 -0.000 0.000 0.250 10 G HA3 0.415 4.375 3.960 -0.000 0.000 0.250 10 G C -1.687 173.183 174.900 -0.050 0.000 1.340 10 G CA -0.082 44.974 45.100 -0.074 0.000 1.056 10 G HN 1.374 nan 8.290 nan 0.000 0.471 11 L N 0.114 121.328 121.223 -0.016 0.000 2.331 11 L HA 0.920 5.260 4.340 -0.000 0.000 0.275 11 L C -0.283 176.612 176.870 0.041 0.000 1.022 11 L CA -0.923 53.945 54.840 0.047 0.000 0.812 11 L CB 1.843 43.981 42.059 0.131 0.000 1.257 11 L HN 1.168 nan 8.230 nan 0.000 0.435 12 V N 2.745 122.696 119.914 0.061 0.000 2.903 12 V HA 0.316 4.435 4.120 -0.000 0.000 0.289 12 V C -0.637 175.486 176.094 0.048 0.000 1.355 12 V CA -1.262 61.057 62.300 0.031 0.000 0.953 12 V CB 1.687 33.504 31.823 -0.010 0.000 1.102 12 V HN 0.674 nan 8.190 nan 0.000 0.435 13 K N 3.516 123.937 120.400 0.036 0.000 2.412 13 K HA 0.310 4.630 4.320 -0.000 0.000 0.281 13 K C -2.511 174.105 176.600 0.027 0.000 1.027 13 K CA -1.309 54.997 56.287 0.032 0.000 0.989 13 K CB 0.425 32.936 32.500 0.018 0.000 0.935 13 K HN 0.384 nan 8.250 nan 0.000 0.475 14 P HA -0.201 nan 4.420 nan 0.000 0.259 14 P C 0.749 178.063 177.300 0.024 0.000 1.155 14 P CA 1.428 64.548 63.100 0.033 0.000 0.759 14 P CB 0.313 32.032 31.700 0.032 0.000 0.753 15 G N 2.212 111.027 108.800 0.026 0.000 2.363 15 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.238 15 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.238 15 G C 0.826 175.731 174.900 0.009 0.000 1.062 15 G CA 0.114 45.225 45.100 0.018 0.000 0.629 15 G HN 0.871 nan 8.290 nan 0.000 0.514 16 G N 0.141 108.942 108.800 0.002 0.000 2.443 16 G HA2 0.548 4.507 3.960 -0.000 0.000 0.286 16 G HA3 0.548 4.507 3.960 -0.000 0.000 0.286 16 G C 0.520 175.401 174.900 -0.033 0.000 1.393 16 G CA 1.746 46.837 45.100 -0.014 0.000 1.080 16 G HN 2.040 nan 8.290 nan 0.000 0.566 17 S N -2.417 113.249 115.700 -0.057 0.000 2.625 17 S HA 0.761 5.231 4.470 -0.000 0.000 0.271 17 S C -1.209 173.316 174.600 -0.125 0.000 1.161 17 S CA -0.867 57.276 58.200 -0.095 0.000 0.820 17 S CB 1.934 65.085 63.200 -0.081 0.000 1.137 17 S HN 0.956 nan 8.310 nan 0.000 0.470 18 L N 0.405 121.519 121.223 -0.182 0.000 2.672 18 L HA 0.561 4.901 4.340 -0.000 0.000 0.256 18 L C -2.092 174.633 176.870 -0.243 0.000 0.946 18 L CA -0.555 54.166 54.840 -0.198 0.000 0.889 18 L CB 2.444 44.361 42.059 -0.237 0.000 1.441 18 L HN 1.028 nan 8.230 nan 0.000 0.418 19 K N 4.036 124.326 120.400 -0.183 0.000 2.527 19 K HA 0.533 4.852 4.320 -0.000 0.000 0.240 19 K C -1.336 175.192 176.600 -0.119 0.000 0.989 19 K CA -0.375 55.821 56.287 -0.152 0.000 0.985 19 K CB 0.707 33.157 32.500 -0.083 0.000 1.221 19 K HN 0.495 nan 8.250 nan 0.000 0.458 20 L N 3.009 124.091 121.223 -0.235 0.000 2.461 20 L HA 0.283 4.623 4.340 -0.000 0.000 0.272 20 L C -0.139 176.735 176.870 0.006 0.000 1.197 20 L CA -0.090 54.629 54.840 -0.201 0.000 0.836 20 L CB 1.014 42.768 42.059 -0.509 0.000 1.105 20 L HN 0.849 nan 8.230 nan 0.000 0.477 21 S N 1.147 116.915 115.700 0.113 0.000 2.548 21 S HA 0.421 4.890 4.470 -0.000 0.000 0.276 21 S C -0.900 173.779 174.600 0.131 0.000 1.129 21 S CA -0.942 57.319 58.200 0.103 0.000 0.931 21 S CB 1.664 64.929 63.200 0.109 0.000 1.068 21 S HN 0.712 nan 8.310 nan 0.000 0.480 22 c N 2.880 121.517 118.600 0.060 0.000 2.340 22 c HA 0.841 5.411 4.570 -0.000 0.000 0.323 22 c C 0.474 174.515 174.090 -0.083 0.000 1.260 22 c CA -0.225 56.114 56.329 0.018 0.000 1.464 22 c CB -0.599 41.859 42.510 -0.087 0.000 2.156 22 c HN 1.167 nan 8.230 nan 0.000 0.476 23 A N 5.275 128.066 122.820 -0.048 0.000 2.415 23 A HA 0.665 4.985 4.320 -0.000 0.000 0.309 23 A C 0.527 178.100 177.584 -0.018 0.000 1.356 23 A CA 0.179 52.176 52.037 -0.068 0.000 0.998 23 A CB -0.160 18.811 19.000 -0.049 0.000 1.145 23 A HN 1.734 nan 8.150 nan 0.000 0.545 24 A N 3.055 125.859 122.820 -0.026 0.000 2.309 24 A HA 0.791 5.111 4.320 -0.000 0.000 0.298 24 A C 0.507 178.077 177.584 -0.024 0.000 1.165 24 A CA 0.265 52.368 52.037 0.109 0.000 0.821 24 A CB 0.349 19.536 19.000 0.311 0.000 1.102 24 A HN 1.814 nan 8.150 nan 0.000 0.500 25 S N 0.037 115.792 115.700 0.092 0.000 2.643 25 S HA 0.731 5.201 4.470 -0.000 0.000 0.270 25 S C 0.549 175.260 174.600 0.184 0.000 1.166 25 S CA 0.044 58.259 58.200 0.025 0.000 0.815 25 S CB 0.839 64.048 63.200 0.015 0.000 1.139 25 S HN 2.521 nan 8.310 nan 0.000 0.472 26 G N -0.055 108.819 108.800 0.123 0.000 2.184 26 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.264 26 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.264 26 G C -0.133 174.958 174.900 0.318 0.000 0.975 26 G CA 1.159 46.360 45.100 0.169 0.000 0.642 26 G HN 1.868 nan 8.290 nan 0.000 0.536 27 F N -2.231 117.716 119.950 -0.004 0.000 3.016 27 F HA 0.780 5.307 4.527 -0.000 0.000 0.324 27 F C -0.437 175.437 175.800 0.124 0.000 1.196 27 F CA -3.096 54.932 58.000 0.045 0.000 0.929 27 F CB 0.470 39.470 39.000 -0.001 0.000 1.440 27 F HN -0.046 nan 8.300 nan 0.000 0.505 28 I N 2.862 123.555 120.570 0.205 0.000 2.256 28 I HA 0.155 4.325 4.170 -0.000 0.000 0.294 28 I C 0.727 176.854 176.117 0.017 0.000 1.127 28 I CA -0.285 61.051 61.300 0.061 0.000 1.247 28 I CB 0.388 38.456 38.000 0.114 0.000 1.460 28 I HN 0.679 nan 8.210 nan 0.000 0.511 29 F N 4.721 124.383 119.950 -0.480 0.000 2.141 29 F HA -0.336 4.191 4.527 -0.000 0.000 0.300 29 F C 2.453 178.239 175.800 -0.023 0.000 1.079 29 F CA 2.156 59.878 58.000 -0.464 0.000 1.264 29 F CB 0.183 38.953 39.000 -0.384 0.000 1.011 29 F HN 0.517 nan 8.300 nan 0.000 0.487 30 S N -1.745 114.000 115.700 0.075 0.000 2.605 30 S HA 0.049 4.519 4.470 -0.000 0.000 0.217 30 S C 0.915 175.488 174.600 -0.044 0.000 0.958 30 S CA 0.210 58.409 58.200 -0.002 0.000 0.919 30 S CB -0.369 62.888 63.200 0.095 0.000 0.780 30 S HN 0.381 nan 8.310 nan 0.000 0.507 31 D N 0.574 120.938 120.400 -0.059 0.000 2.328 31 D HA 0.212 4.852 4.640 -0.000 0.000 0.221 31 D C -0.691 175.289 176.300 -0.533 0.000 1.072 31 D CA 0.291 54.123 54.000 -0.279 0.000 0.850 31 D CB 0.117 40.695 40.800 -0.369 0.000 0.922 31 D HN 0.491 nan 8.370 nan 0.000 0.516 32 Y N -0.651 119.667 120.300 0.029 0.000 2.545 32 Y HA 0.266 4.815 4.550 -0.000 0.000 0.348 32 Y C 0.123 176.059 175.900 0.060 0.000 1.002 32 Y CA -1.386 56.751 58.100 0.061 0.000 1.039 32 Y CB 0.973 39.483 38.460 0.083 0.000 1.271 32 Y HN -0.219 nan 8.280 nan 0.000 0.467 33 Y N 1.510 121.792 120.300 -0.029 0.000 2.330 33 Y HA 0.253 4.803 4.550 -0.000 0.000 0.341 33 Y C 0.252 175.886 175.900 -0.444 0.000 1.278 33 Y CA -0.966 56.995 58.100 -0.231 0.000 1.453 33 Y CB 0.352 38.646 38.460 -0.277 0.000 1.342 33 Y HN 0.329 nan 8.280 nan 0.000 0.590 34 M N 1.066 120.441 119.600 -0.376 0.000 2.662 34 M HA 0.431 4.911 4.480 -0.000 0.000 0.310 34 M C -1.474 174.473 176.300 -0.589 0.000 1.204 34 M CA -1.312 53.705 55.300 -0.473 0.000 0.891 34 M CB 1.790 34.237 32.600 -0.254 0.000 1.732 34 M HN 0.585 nan 8.290 nan 0.000 0.467 35 Y N -1.282 119.011 120.300 -0.012 0.000 2.534 35 Y HA 0.503 5.053 4.550 -0.000 0.000 0.345 35 Y C -1.330 174.463 175.900 -0.179 0.000 1.031 35 Y CA -0.851 57.301 58.100 0.087 0.000 1.022 35 Y CB 1.643 40.287 38.460 0.307 0.000 1.292 35 Y HN 0.625 nan 8.280 nan 0.000 0.459 36 W N 1.883 123.289 121.300 0.176 0.000 2.573 36 W HA 0.780 5.440 4.660 -0.000 0.000 0.326 36 W C -1.192 175.300 176.519 -0.045 0.000 1.049 36 W CA -0.770 56.622 57.345 0.077 0.000 1.220 36 W CB 1.863 31.383 29.460 0.100 0.000 1.373 36 W HN 0.189 nan 8.180 nan 0.000 0.507 37 V N 3.823 123.865 119.914 0.212 0.000 2.888 37 V HA 0.625 4.744 4.120 -0.000 0.000 0.309 37 V C -0.491 175.699 176.094 0.159 0.000 1.114 37 V CA -1.185 61.149 62.300 0.057 0.000 0.940 37 V CB 2.234 33.881 31.823 -0.292 0.000 1.021 37 V HN 0.647 nan 8.190 nan 0.000 0.426 38 R N 2.816 123.332 120.500 0.025 0.000 2.855 38 R HA 0.838 5.178 4.340 -0.000 0.000 0.266 38 R C -1.137 175.161 176.300 -0.002 0.000 1.034 38 R CA -1.017 54.976 56.100 -0.180 0.000 0.944 38 R CB 1.955 31.738 30.300 -0.861 0.000 1.219 38 R HN 0.549 nan 8.270 nan 0.000 0.474 39 Q N 1.334 121.111 119.800 -0.038 0.000 2.303 39 Q HA 0.266 4.606 4.340 -0.000 0.000 0.267 39 Q C -1.032 174.975 176.000 0.011 0.000 1.011 39 Q CA -0.643 55.204 55.803 0.074 0.000 0.740 39 Q CB 2.035 30.902 28.738 0.216 0.000 1.250 39 Q HN 0.839 nan 8.270 nan 0.000 0.458 40 T N 0.501 115.069 114.554 0.024 0.000 2.766 40 T HA 0.319 4.669 4.350 -0.000 0.000 0.295 40 T C -1.922 172.806 174.700 0.048 0.000 1.024 40 T CA -1.284 60.835 62.100 0.031 0.000 1.018 40 T CB 0.532 69.425 68.868 0.041 0.000 1.002 40 T HN 0.452 nan 8.240 nan 0.000 0.532 41 P HA 0.165 nan 4.420 nan 0.000 0.247 41 P C 0.096 177.431 177.300 0.059 0.000 1.225 41 P CA 0.303 63.441 63.100 0.064 0.000 0.768 41 P CB -0.117 31.630 31.700 0.078 0.000 1.020 42 E N -0.564 119.668 120.200 0.052 0.000 2.451 42 E HA 0.118 4.468 4.350 -0.000 0.000 0.194 42 E C 0.212 176.839 176.600 0.046 0.000 1.027 42 E CA -0.178 56.250 56.400 0.046 0.000 0.914 42 E CB -0.156 29.569 29.700 0.042 0.000 1.054 42 E HN -0.217 nan 8.360 nan 0.000 0.461 43 K N 0.447 120.877 120.400 0.051 0.000 3.160 43 K HA -0.169 4.150 4.320 -0.000 0.000 0.280 43 K C -0.689 175.942 176.600 0.052 0.000 1.154 43 K CA 0.391 56.709 56.287 0.051 0.000 0.822 43 K CB -1.293 31.231 32.500 0.041 0.000 1.239 43 K HN 0.066 nan 8.250 nan 0.000 0.489 44 R N 0.451 120.983 120.500 0.054 0.000 2.297 44 R HA 0.317 4.657 4.340 -0.000 0.000 0.308 44 R C 0.308 176.651 176.300 0.073 0.000 1.029 44 R CA -0.619 55.515 56.100 0.058 0.000 0.929 44 R CB 0.593 30.925 30.300 0.054 0.000 1.046 44 R HN 0.133 nan 8.270 nan 0.000 0.461 45 L N 3.955 125.230 121.223 0.088 0.000 2.268 45 L HA 0.280 4.620 4.340 -0.000 0.000 0.289 45 L C 0.125 177.076 176.870 0.135 0.000 1.064 45 L CA -0.051 54.862 54.840 0.122 0.000 0.824 45 L CB 0.662 42.806 42.059 0.141 0.000 1.202 45 L HN 0.393 nan 8.230 nan 0.000 0.433 46 E N 2.903 123.175 120.200 0.120 0.000 2.158 46 E HA 0.134 4.483 4.350 -0.000 0.000 0.271 46 E C -1.000 175.704 176.600 0.172 0.000 0.911 46 E CA -0.678 55.807 56.400 0.141 0.000 0.767 46 E CB 1.766 31.518 29.700 0.087 0.000 1.120 46 E HN 0.397 nan 8.360 nan 0.000 0.405 47 W N 5.222 126.556 121.300 0.056 0.000 2.216 47 W HA 0.174 4.834 4.660 0.000 0.000 0.326 47 W C 0.569 177.160 176.519 0.119 0.000 1.319 47 W CA -0.118 57.265 57.345 0.063 0.000 1.213 47 W CB 0.773 30.309 29.460 0.127 0.000 1.171 47 W HN 0.389 nan 8.180 nan 0.000 0.557 48 V N 3.364 122.905 119.914 -0.621 0.000 3.048 48 V HA 0.681 4.801 4.120 -0.000 0.000 0.241 48 V C 0.422 175.825 176.094 -1.152 0.000 1.129 48 V CA 0.711 62.631 62.300 -0.634 0.000 1.128 48 V CB -0.464 31.309 31.823 -0.082 0.000 0.849 48 V HN 1.169 nan 8.190 nan 0.000 0.475 49 A N -0.865 121.207 122.820 -1.248 0.000 2.549 49 A HA 0.687 5.007 4.320 -0.000 0.000 0.291 49 A C -0.590 177.087 177.584 0.156 0.000 1.034 49 A CA 0.103 51.732 52.037 -0.679 0.000 0.655 49 A CB 0.951 19.716 19.000 -0.391 0.000 1.299 49 A HN 0.269 nan 8.150 nan 0.000 0.427 50 T N 1.271 116.085 114.554 0.433 0.000 2.928 50 T HA 0.594 4.944 4.350 -0.000 0.000 0.296 50 T C -0.431 174.483 174.700 0.357 0.000 1.000 50 T CA -0.077 62.389 62.100 0.610 0.000 0.989 50 T CB 1.018 70.412 68.868 0.876 0.000 1.005 50 T HN 0.827 nan 8.240 nan 0.000 0.442 51 I N 2.609 123.284 120.570 0.176 0.000 3.449 51 I HA 0.701 4.871 4.170 -0.000 0.000 0.294 51 I C -1.016 175.043 176.117 -0.098 0.000 1.163 51 I CA -0.663 60.679 61.300 0.071 0.000 1.010 51 I CB 1.681 39.723 38.000 0.070 0.000 1.307 51 I HN 0.732 nan 8.210 nan 0.000 0.518 52 D N 1.476 121.665 120.400 -0.353 0.000 2.732 52 D HA 0.451 5.091 4.640 -0.000 0.000 0.292 52 D C 0.512 176.798 176.300 -0.023 0.000 1.135 52 D CA 0.122 54.059 54.000 -0.106 0.000 1.071 52 D CB 0.703 41.486 40.800 -0.028 0.000 1.457 52 D HN 0.854 nan 8.370 nan 0.000 0.547 53 G N 0.913 109.716 108.800 0.006 0.000 2.699 53 G HA2 -0.457 3.503 3.960 -0.000 0.000 0.347 53 G HA3 -0.457 3.503 3.960 -0.000 0.000 0.347 53 G C 1.045 175.960 174.900 0.025 0.000 1.225 53 G CA 0.922 46.039 45.100 0.029 0.000 0.973 53 G HN 0.650 nan 8.290 nan 0.000 0.551 54 N N 1.523 120.264 118.700 0.069 0.000 2.430 54 N HA -0.025 4.715 4.740 -0.000 0.000 0.186 54 N C 1.240 176.649 175.510 -0.169 0.000 1.032 54 N CA 1.726 54.773 53.050 -0.005 0.000 0.893 54 N CB -0.126 38.414 38.487 0.088 0.000 0.957 54 N HN 1.035 nan 8.380 nan 0.000 0.442 55 S N -0.530 115.132 115.700 -0.062 0.000 4.064 55 S HA -0.186 4.284 4.470 -0.000 0.000 0.405 55 S C -0.832 173.646 174.600 -0.203 0.000 0.923 55 S CA -0.126 58.012 58.200 -0.103 0.000 1.172 55 S CB -1.927 61.224 63.200 -0.082 0.000 0.833 55 S HN 0.317 nan 8.310 nan 0.000 0.528 56 Y N 1.967 122.199 120.300 -0.114 0.000 2.335 56 Y HA 0.473 5.023 4.550 -0.000 0.000 0.331 56 Y C 1.182 176.945 175.900 -0.229 0.000 1.094 56 Y CA 0.393 58.382 58.100 -0.185 0.000 1.253 56 Y CB 1.099 39.423 38.460 -0.226 0.000 1.203 56 Y HN 0.404 nan 8.280 nan 0.000 0.508 57 T N 0.569 115.054 114.554 -0.115 0.000 2.856 57 T HA 0.672 5.022 4.350 -0.000 0.000 0.283 57 T C -1.292 173.311 174.700 -0.162 0.000 1.008 57 T CA -0.771 61.285 62.100 -0.073 0.000 0.997 57 T CB 0.772 69.652 68.868 0.020 0.000 0.992 57 T HN 0.404 nan 8.240 nan 0.000 0.454 58 Y N 0.901 121.197 120.300 -0.006 0.000 2.477 58 Y HA 0.652 5.202 4.550 -0.000 0.000 0.347 58 Y C -0.831 175.040 175.900 -0.048 0.000 0.981 58 Y CA -1.222 56.985 58.100 0.179 0.000 1.033 58 Y CB 1.803 40.480 38.460 0.361 0.000 1.245 58 Y HN 0.689 nan 8.280 nan 0.000 0.455 59 Y N 0.126 120.692 120.300 0.444 0.000 2.570 59 Y HA 0.594 5.144 4.550 -0.000 0.000 0.345 59 Y C -0.321 175.697 175.900 0.197 0.000 1.014 59 Y CA -1.336 56.855 58.100 0.151 0.000 1.063 59 Y CB 1.596 40.103 38.460 0.080 0.000 1.272 59 Y HN 0.403 nan 8.280 nan 0.000 0.477 60 V N 2.319 122.263 119.914 0.050 0.000 2.732 60 V HA 0.036 4.156 4.120 -0.000 0.000 0.297 60 V C 0.246 176.427 176.094 0.145 0.000 1.060 60 V CA 0.066 62.483 62.300 0.195 0.000 1.038 60 V CB 1.151 32.993 31.823 0.031 0.000 1.003 60 V HN 0.890 nan 8.190 nan 0.000 0.481 61 D N 2.543 123.037 120.400 0.157 0.000 2.120 61 D HA -0.181 4.459 4.640 -0.000 0.000 0.191 61 D C 2.154 178.460 176.300 0.010 0.000 0.994 61 D CA 2.213 56.266 54.000 0.088 0.000 0.838 61 D CB -0.409 40.445 40.800 0.089 0.000 0.976 61 D HN 0.817 nan 8.370 nan 0.000 0.447 62 S N -0.482 115.217 115.700 -0.001 0.000 2.592 62 S HA -0.121 4.349 4.470 -0.000 0.000 0.256 62 S C 1.346 175.861 174.600 -0.142 0.000 0.974 62 S CA 0.676 58.848 58.200 -0.047 0.000 0.963 62 S CB -0.165 63.018 63.200 -0.028 0.000 0.750 62 S HN 0.125 nan 8.310 nan 0.000 0.538 63 V N -0.804 118.996 119.914 -0.189 0.000 3.392 63 V HA 0.379 4.498 4.120 -0.000 0.000 0.285 63 V C 0.432 176.330 176.094 -0.328 0.000 1.582 63 V CA -0.351 61.698 62.300 -0.418 0.000 1.034 63 V CB 0.296 31.718 31.823 -0.667 0.000 0.846 63 V HN 0.368 nan 8.190 nan 0.000 0.431 64 K N 0.626 120.917 120.400 -0.182 0.000 2.270 64 K HA 0.447 4.767 4.320 -0.000 0.000 0.276 64 K C 0.968 177.434 176.600 -0.223 0.000 1.023 64 K CA 0.840 56.993 56.287 -0.224 0.000 0.955 64 K CB 0.847 33.282 32.500 -0.108 0.000 0.975 64 K HN 0.402 nan 8.250 nan 0.000 0.471 65 G N 3.132 111.737 108.800 -0.325 0.000 2.366 65 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.299 65 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.299 65 G C 0.232 175.075 174.900 -0.096 0.000 1.020 65 G CA 0.944 45.926 45.100 -0.197 0.000 1.026 65 G HN 0.833 nan 8.290 nan 0.000 0.512 66 R N -1.835 118.637 120.500 -0.046 0.000 2.716 66 R HA 0.270 4.610 4.340 -0.000 0.000 0.186 66 R C 0.268 176.771 176.300 0.338 0.000 0.830 66 R CA -0.167 56.007 56.100 0.123 0.000 1.059 66 R CB 0.350 30.730 30.300 0.133 0.000 1.531 66 R HN 0.234 nan 8.270 nan 0.000 0.633 67 F N 1.740 121.642 119.950 -0.079 0.000 2.379 67 F HA 0.431 4.958 4.527 -0.000 0.000 0.332 67 F C 0.288 176.107 175.800 0.030 0.000 1.096 67 F CA -0.848 57.143 58.000 -0.014 0.000 1.105 67 F CB 1.511 40.548 39.000 0.062 0.000 1.189 67 F HN -0.229 nan 8.300 nan 0.000 0.515 68 T N 4.046 118.758 114.554 0.263 0.000 2.890 68 T HA 0.436 4.786 4.350 -0.000 0.000 0.295 68 T C -0.170 174.707 174.700 0.295 0.000 0.993 68 T CA -0.444 61.855 62.100 0.331 0.000 0.979 68 T CB 1.460 70.425 68.868 0.161 0.000 0.967 68 T HN 0.487 nan 8.240 nan 0.000 0.441 69 I N 3.381 124.179 120.570 0.381 0.000 2.823 69 I HA 0.546 4.716 4.170 -0.000 0.000 0.290 69 I C 0.278 176.558 176.117 0.271 0.000 1.091 69 I CA 0.615 62.080 61.300 0.274 0.000 1.365 69 I CB 0.595 38.717 38.000 0.203 0.000 1.427 69 I HN 0.880 nan 8.210 nan 0.000 0.583 70 S N 6.033 121.933 115.700 0.333 0.000 2.615 70 S HA 0.613 5.083 4.470 -0.000 0.000 0.268 70 S C -1.339 173.502 174.600 0.401 0.000 1.146 70 S CA -1.186 57.194 58.200 0.300 0.000 0.818 70 S CB 1.621 64.960 63.200 0.233 0.000 1.111 70 S HN 0.807 nan 8.310 nan 0.000 0.465 71 R N 0.224 120.928 120.500 0.340 0.000 2.628 71 R HA 0.651 4.991 4.340 -0.000 0.000 0.288 71 R C -1.990 174.524 176.300 0.357 0.000 0.980 71 R CA -0.637 55.712 56.100 0.416 0.000 0.891 71 R CB 1.446 32.001 30.300 0.425 0.000 1.188 71 R HN 0.610 nan 8.270 nan 0.000 0.450 72 D N 2.195 122.811 120.400 0.360 0.000 2.499 72 D HA 0.148 4.788 4.640 -0.000 0.000 0.225 72 D C 0.048 176.379 176.300 0.051 0.000 1.124 72 D CA -0.539 53.576 54.000 0.191 0.000 0.938 72 D CB 0.600 41.509 40.800 0.181 0.000 1.014 72 D HN 0.448 nan 8.370 nan 0.000 0.517 73 N N 2.368 121.172 118.700 0.173 0.000 2.503 73 N HA -0.164 4.576 4.740 -0.000 0.000 0.189 73 N C 1.344 176.854 175.510 -0.000 0.000 1.048 73 N CA 0.884 54.046 53.050 0.186 0.000 0.905 73 N CB 0.054 38.699 38.487 0.263 0.000 0.951 73 N HN 0.517 nan 8.380 nan 0.000 0.446 74 A N 0.201 123.006 122.820 -0.024 0.000 2.123 74 A HA 0.057 4.377 4.320 -0.000 0.000 0.214 74 A C 1.562 179.090 177.584 -0.093 0.000 1.152 74 A CA 0.712 52.725 52.037 -0.040 0.000 0.728 74 A CB 0.219 19.210 19.000 -0.015 0.000 0.814 74 A HN 0.131 nan 8.150 nan 0.000 0.464 75 K N 0.362 120.671 120.400 -0.153 0.000 2.506 75 K HA 0.121 4.441 4.320 -0.000 0.000 0.204 75 K C -0.780 175.602 176.600 -0.364 0.000 1.045 75 K CA -0.467 55.712 56.287 -0.180 0.000 1.074 75 K CB 0.328 32.780 32.500 -0.080 0.000 0.842 75 K HN 0.361 nan 8.250 nan 0.000 0.514 76 N N 2.439 120.760 118.700 -0.632 0.000 2.637 76 N HA -0.228 4.512 4.740 -0.000 0.000 0.287 76 N C -1.231 173.634 175.510 -1.075 0.000 1.130 76 N CA 1.002 53.329 53.050 -1.206 0.000 0.764 76 N CB -1.035 37.084 38.487 -0.613 0.000 0.935 76 N HN 0.498 nan 8.380 nan 0.000 0.558 77 N N 0.053 118.029 118.700 -1.205 0.000 2.371 77 N HA 0.530 5.270 4.740 -0.000 0.000 0.280 77 N C -1.549 173.770 175.510 -0.319 0.000 1.084 77 N CA -0.684 52.045 53.050 -0.535 0.000 0.892 77 N CB 1.766 40.067 38.487 -0.309 0.000 1.653 77 N HN 0.188 nan 8.380 nan 0.000 0.480 78 L N 2.664 123.680 121.223 -0.345 0.000 2.362 78 L HA 0.633 4.973 4.340 -0.000 0.000 0.271 78 L C -1.873 174.858 176.870 -0.231 0.000 1.002 78 L CA -0.451 54.336 54.840 -0.088 0.000 0.818 78 L CB 1.059 43.172 42.059 0.089 0.000 1.298 78 L HN 0.493 nan 8.230 nan 0.000 0.420 79 Y N 4.630 125.197 120.300 0.445 0.000 2.462 79 Y HA 0.659 5.209 4.550 -0.000 0.000 0.346 79 Y C -0.889 175.120 175.900 0.183 0.000 0.976 79 Y CA -0.872 57.410 58.100 0.303 0.000 1.044 79 Y CB 1.992 40.528 38.460 0.126 0.000 1.230 79 Y HN 0.484 nan 8.280 nan 0.000 0.455 80 L N 3.565 124.731 121.223 -0.095 0.000 2.353 80 L HA 0.480 4.820 4.340 -0.000 0.000 0.270 80 L C -0.669 176.008 176.870 -0.323 0.000 1.003 80 L CA -0.721 53.847 54.840 -0.454 0.000 0.862 80 L CB 1.021 42.285 42.059 -1.326 0.000 1.221 80 L HN 0.693 nan 8.230 nan 0.000 0.430 81 Q N 3.914 123.628 119.800 -0.144 0.000 2.293 81 Q HA 0.770 5.110 4.340 -0.000 0.000 0.251 81 Q C -1.686 174.147 176.000 -0.279 0.000 0.930 81 Q CA 0.272 55.971 55.803 -0.172 0.000 0.893 81 Q CB 0.980 29.674 28.738 -0.073 0.000 1.215 81 Q HN 0.695 nan 8.270 nan 0.000 0.425 82 L N 2.848 124.114 121.223 0.072 0.000 2.666 82 L HA 0.419 4.759 4.340 -0.000 0.000 0.259 82 L C -0.909 176.015 176.870 0.091 0.000 0.919 82 L CA -0.683 54.221 54.840 0.106 0.000 0.927 82 L CB 2.074 44.164 42.059 0.051 0.000 1.423 82 L HN 0.585 nan 8.230 nan 0.000 0.426 83 K N 0.099 120.566 120.400 0.113 0.000 2.106 83 K HA 0.429 4.749 4.320 -0.000 0.000 0.246 83 K C 0.824 177.482 176.600 0.097 0.000 0.987 83 K CA -0.251 56.087 56.287 0.085 0.000 0.904 83 K CB 1.781 34.323 32.500 0.070 0.000 1.071 83 K HN 0.665 nan 8.250 nan 0.000 0.453 84 S N 0.185 115.934 115.700 0.082 0.000 2.461 84 S HA -0.085 4.385 4.470 -0.000 0.000 0.228 84 S C 0.987 175.647 174.600 0.100 0.000 1.005 84 S CA 0.782 59.036 58.200 0.090 0.000 0.942 84 S CB -0.201 63.046 63.200 0.078 0.000 0.776 84 S HN 0.580 nan 8.310 nan 0.000 0.514 85 E N 1.852 122.106 120.200 0.091 0.000 2.482 85 E HA 0.042 4.392 4.350 -0.000 0.000 0.196 85 E C 0.749 177.423 176.600 0.123 0.000 1.047 85 E CA 0.658 57.112 56.400 0.089 0.000 0.869 85 E CB -0.362 29.377 29.700 0.065 0.000 0.836 85 E HN 0.587 nan 8.360 nan 0.000 0.520 86 D N 0.742 121.243 120.400 0.168 0.000 2.352 86 D HA -0.027 4.613 4.640 -0.000 0.000 0.232 86 D C -0.136 176.347 176.300 0.306 0.000 1.055 86 D CA 0.463 54.632 54.000 0.282 0.000 0.891 86 D CB -0.070 40.959 40.800 0.382 0.000 0.897 86 D HN 0.044 nan 8.370 nan 0.000 0.529 87 T N 1.358 116.032 114.554 0.201 0.000 2.799 87 T HA 0.479 4.829 4.350 -0.000 0.000 0.296 87 T C 0.261 175.070 174.700 0.182 0.000 0.947 87 T CA -0.093 62.118 62.100 0.186 0.000 1.141 87 T CB 1.103 70.052 68.868 0.135 0.000 0.891 87 T HN 0.184 nan 8.240 nan 0.000 0.533 88 A N 3.632 126.593 122.820 0.234 0.000 2.433 88 A HA 0.571 4.890 4.320 -0.000 0.000 0.294 88 A C -1.530 176.118 177.584 0.107 0.000 1.037 88 A CA -0.917 51.176 52.037 0.094 0.000 0.613 88 A CB 0.568 19.510 19.000 -0.096 0.000 1.359 88 A HN 0.701 nan 8.150 nan 0.000 0.473 89 I N 1.426 121.951 120.570 -0.074 0.000 2.312 89 I HA 0.316 4.486 4.170 -0.000 0.000 0.291 89 I C -1.152 174.786 176.117 -0.298 0.000 1.031 89 I CA -0.202 61.003 61.300 -0.158 0.000 1.293 89 I CB 0.560 38.370 38.000 -0.317 0.000 1.403 89 I HN 0.515 nan 8.210 nan 0.000 0.484 90 Y N 6.275 126.453 120.300 -0.203 0.000 2.327 90 Y HA 0.332 4.882 4.550 -0.000 0.000 0.336 90 Y C -0.509 175.397 175.900 0.010 0.000 1.035 90 Y CA -0.400 57.680 58.100 -0.034 0.000 1.165 90 Y CB 0.506 38.991 38.460 0.043 0.000 1.181 90 Y HN 0.320 nan 8.280 nan 0.000 0.494 91 Y N 2.408 122.956 120.300 0.412 0.000 2.328 91 Y HA 0.410 4.960 4.550 -0.000 0.000 0.337 91 Y C 0.369 176.317 175.900 0.081 0.000 0.966 91 Y CA -1.573 56.699 58.100 0.286 0.000 1.136 91 Y CB 0.921 39.588 38.460 0.346 0.000 1.170 91 Y HN 0.747 nan 8.280 nan 0.000 0.470 92 c N 1.844 120.419 118.600 -0.042 0.000 2.459 92 c HA 1.001 5.571 4.570 -0.000 0.000 0.374 92 c C 0.153 174.106 174.090 -0.230 0.000 1.241 92 c CA -0.239 55.752 56.329 -0.563 0.000 2.352 92 c CB -0.016 41.898 42.510 -0.994 0.000 2.490 92 c HN 1.088 nan 8.230 nan 0.000 0.583 93 A N 2.926 125.596 122.820 -0.251 0.000 2.544 93 A HA 0.952 5.272 4.320 -0.000 0.000 0.291 93 A C -0.833 176.784 177.584 0.054 0.000 1.055 93 A CA -0.694 51.232 52.037 -0.186 0.000 0.651 93 A CB 1.120 19.775 19.000 -0.576 0.000 1.296 93 A HN 1.546 nan 8.150 nan 0.000 0.431 94 R N 0.519 121.096 120.500 0.128 0.000 2.710 94 R HA 0.610 4.950 4.340 -0.000 0.000 0.270 94 R C -1.273 175.154 176.300 0.212 0.000 1.021 94 R CA -0.650 55.536 56.100 0.143 0.000 0.889 94 R CB 0.975 31.183 30.300 -0.154 0.000 1.243 94 R HN 0.580 nan 8.270 nan 0.000 0.464 95 D N 0.689 121.234 120.400 0.243 0.000 2.406 95 D HA 0.122 4.762 4.640 -0.000 0.000 0.234 95 D C 0.462 176.757 176.300 -0.007 0.000 1.196 95 D CA 1.347 55.395 54.000 0.081 0.000 0.881 95 D CB 0.838 41.684 40.800 0.078 0.000 1.205 95 D HN 0.648 nan 8.370 nan 0.000 0.453 96 G N 1.469 110.244 108.800 -0.042 0.000 2.590 96 G HA2 0.255 4.215 3.960 -0.000 0.000 0.276 96 G HA3 0.255 4.215 3.960 -0.000 0.000 0.276 96 G C -2.257 172.663 174.900 0.033 0.000 1.337 96 G CA -0.675 44.377 45.100 -0.080 0.000 1.030 96 G HN 0.430 nan 8.290 nan 0.000 0.534 97 P HA 0.201 nan 4.420 nan 0.000 0.274 97 P C 1.236 178.579 177.300 0.071 0.000 1.256 97 P CA -0.226 62.936 63.100 0.103 0.000 0.795 97 P CB 0.295 32.052 31.700 0.096 0.000 1.038 98 T N 0.318 114.925 114.554 0.088 0.000 2.450 98 T HA -0.260 4.090 4.350 -0.000 0.000 0.250 98 T C 1.089 175.806 174.700 0.029 0.000 1.264 98 T CA 2.257 64.397 62.100 0.066 0.000 1.191 98 T CB -1.448 67.455 68.868 0.058 0.000 0.862 98 T HN 0.648 nan 8.240 nan 0.000 0.411 99 D N 1.779 122.190 120.400 0.017 0.000 2.400 99 D HA -0.089 4.551 4.640 -0.000 0.000 0.242 99 D C -0.026 176.265 176.300 -0.015 0.000 1.077 99 D CA -0.012 53.987 54.000 -0.000 0.000 0.943 99 D CB -1.127 39.673 40.800 -0.000 0.000 0.882 99 D HN 0.433 nan 8.370 nan 0.000 0.529 100 F N 1.419 121.270 119.950 -0.164 0.000 2.355 100 F HA 0.073 4.600 4.527 -0.000 0.000 0.365 100 F C 2.022 177.764 175.800 -0.097 0.000 1.075 100 F CA 0.080 57.936 58.000 -0.240 0.000 0.959 100 F CB 0.241 38.952 39.000 -0.483 0.000 0.913 100 F HN -0.009 nan 8.300 nan 0.000 0.539 101 G N 2.642 111.448 108.800 0.011 0.000 2.683 101 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.213 101 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.213 101 G C -0.394 174.319 174.900 -0.311 0.000 1.142 101 G CA 0.206 45.218 45.100 -0.147 0.000 0.793 101 G HN 0.504 nan 8.290 nan 0.000 0.534 102 Y N -1.410 118.895 120.300 0.009 0.000 2.433 102 Y HA 0.518 5.067 4.550 -0.000 0.000 0.337 102 Y C -1.266 174.682 175.900 0.080 0.000 1.026 102 Y CA -1.558 56.582 58.100 0.066 0.000 1.037 102 Y CB 1.455 39.855 38.460 -0.099 0.000 1.245 102 Y HN 0.013 nan 8.280 nan 0.000 0.443 103 W N 1.540 122.880 121.300 0.068 0.000 2.570 103 W HA 0.707 5.367 4.660 -0.000 0.000 0.337 103 W C 0.624 177.172 176.519 0.049 0.000 1.067 103 W CA -1.189 56.158 57.345 0.005 0.000 1.229 103 W CB 0.966 30.331 29.460 -0.158 0.000 1.355 103 W HN 0.698 nan 8.180 nan 0.000 0.555 104 G N 1.315 110.304 108.800 0.315 0.000 2.527 104 G HA2 0.125 4.085 3.960 -0.000 0.000 0.279 104 G HA3 0.125 4.085 3.960 -0.000 0.000 0.279 104 G C 0.543 175.639 174.900 0.327 0.000 1.374 104 G CA -0.219 45.034 45.100 0.253 0.000 1.053 104 G HN 0.531 nan 8.290 nan 0.000 0.539 105 Q N -0.222 119.739 119.800 0.269 0.000 2.280 105 Q HA 0.323 4.663 4.340 -0.000 0.000 0.201 105 Q C 0.649 176.840 176.000 0.319 0.000 0.890 105 Q CA 0.741 56.701 55.803 0.261 0.000 0.947 105 Q CB -0.179 28.650 28.738 0.151 0.000 1.081 105 Q HN 1.840 nan 8.270 nan 0.000 0.502 106 G N 0.617 109.627 108.800 0.349 0.000 2.721 106 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.686 106 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.686 106 G C -1.071 173.844 174.900 0.024 0.000 1.236 106 G CA -0.141 44.963 45.100 0.006 0.000 0.786 106 G HN 0.349 nan 8.290 nan 0.000 0.616 107 T N 2.025 116.575 114.554 -0.007 0.000 3.011 107 T HA 0.520 4.870 4.350 -0.000 0.000 0.303 107 T C -0.057 174.652 174.700 0.016 0.000 0.997 107 T CA -0.618 61.498 62.100 0.025 0.000 1.007 107 T CB 0.959 69.864 68.868 0.061 0.000 1.017 107 T HN 1.198 nan 8.240 nan 0.000 0.443 108 L N 6.867 128.084 121.223 -0.010 0.000 2.385 108 L HA 0.493 4.833 4.340 -0.000 0.000 0.281 108 L C -0.709 176.163 176.870 0.004 0.000 1.106 108 L CA -0.185 54.656 54.840 0.001 0.000 0.856 108 L CB 0.465 42.508 42.059 -0.028 0.000 1.186 108 L HN 0.456 nan 8.230 nan 0.000 0.453 109 V N 5.222 125.182 119.914 0.076 0.000 2.364 109 V HA 0.238 4.358 4.120 -0.000 0.000 0.272 109 V C 0.445 176.575 176.094 0.060 0.000 1.036 109 V CA -0.257 62.051 62.300 0.013 0.000 0.880 109 V CB 1.602 33.339 31.823 -0.142 0.000 0.991 109 V HN 0.783 nan 8.190 nan 0.000 0.460 110 T N 5.189 119.754 114.554 0.018 0.000 2.795 110 T HA 0.504 4.854 4.350 -0.000 0.000 0.282 110 T C -0.254 174.492 174.700 0.077 0.000 0.980 110 T CA -0.298 61.835 62.100 0.054 0.000 1.012 110 T CB 1.427 70.303 68.868 0.013 0.000 0.936 110 T HN 0.336 nan 8.240 nan 0.000 0.457 111 V N 3.943 123.923 119.914 0.110 0.000 2.304 111 V HA 0.723 4.843 4.120 -0.000 0.000 0.278 111 V C 0.006 176.181 176.094 0.136 0.000 1.018 111 V CA -0.605 61.758 62.300 0.104 0.000 0.814 111 V CB 0.630 32.507 31.823 0.090 0.000 1.021 111 V HN 1.025 nan 8.190 nan 0.000 0.440 112 S N 2.431 118.223 115.700 0.153 0.000 2.588 112 S HA 0.512 4.982 4.470 -0.000 0.000 0.269 112 S C 0.275 174.916 174.600 0.069 0.000 1.157 112 S CA -0.498 57.784 58.200 0.136 0.000 0.824 112 S CB 2.186 65.522 63.200 0.226 0.000 1.126 112 S HN 0.395 nan 8.310 nan 0.000 0.464 113 E N 1.100 121.309 120.200 0.015 0.000 2.208 113 E HA 0.290 4.640 4.350 -0.000 0.000 0.193 113 E C 0.861 177.411 176.600 -0.084 0.000 0.988 113 E CA 1.098 57.484 56.400 -0.024 0.000 0.828 113 E CB -0.286 29.397 29.700 -0.028 0.000 0.763 113 E HN 0.854 nan 8.360 nan 0.000 0.478 114 A N 1.267 123.969 122.820 -0.196 0.000 2.440 114 A HA 0.148 4.467 4.320 -0.000 0.000 0.251 114 A C -0.289 177.075 177.584 -0.366 0.000 1.089 114 A CA -0.334 51.464 52.037 -0.398 0.000 0.779 114 A CB 0.177 18.688 19.000 -0.815 0.000 1.022 114 A HN 0.071 nan 8.150 nan 0.000 0.492 115 K N 2.095 122.360 120.400 -0.226 0.000 2.416 115 K HA 0.113 4.433 4.320 -0.000 0.000 0.283 115 K C 0.431 177.031 176.600 -0.001 0.000 1.037 115 K CA 0.250 56.491 56.287 -0.076 0.000 0.995 115 K CB 0.144 32.621 32.500 -0.039 0.000 0.938 115 K HN 0.733 nan 8.250 nan 0.000 0.475 116 T N 2.419 117.076 114.554 0.171 0.000 2.736 116 T HA -0.002 4.348 4.350 -0.000 0.000 0.275 116 T C -0.163 174.704 174.700 0.278 0.000 0.962 116 T CA -0.176 62.143 62.100 0.366 0.000 1.214 116 T CB -0.412 68.615 68.868 0.264 0.000 0.904 116 T HN 0.485 nan 8.240 nan 0.000 0.529 117 T N 8.772 123.521 114.554 0.325 0.000 2.895 117 T HA 0.596 4.946 4.350 -0.000 0.000 0.283 117 T C -2.398 172.444 174.700 0.237 0.000 1.014 117 T CA -1.251 60.983 62.100 0.223 0.000 1.037 117 T CB 1.737 70.707 68.868 0.171 0.000 1.006 117 T HN 0.528 nan 8.240 nan 0.000 0.468 118 P HA 0.413 nan 4.420 nan 0.000 0.281 118 P C -2.749 174.555 177.300 0.008 0.000 1.281 118 P CA -1.976 61.196 63.100 0.119 0.000 0.811 118 P CB -0.120 31.643 31.700 0.104 0.000 1.154 119 P HA 0.159 nan 4.420 nan 0.000 0.276 119 P C -0.616 176.631 177.300 -0.088 0.000 1.261 119 P CA -0.209 62.823 63.100 -0.114 0.000 0.800 119 P CB 0.478 31.994 31.700 -0.305 0.000 1.066 120 S N -0.000 115.632 115.700 -0.114 0.000 2.566 120 S HA 0.323 4.793 4.470 -0.000 0.000 0.324 120 S C -0.204 174.108 174.600 -0.481 0.000 1.081 120 S CA -0.602 57.421 58.200 -0.295 0.000 1.105 120 S CB 0.516 63.530 63.200 -0.309 0.000 0.981 120 S HN 0.150 nan 8.310 nan 0.000 0.464 121 V N 5.055 124.711 119.914 -0.430 0.000 2.406 121 V HA 0.373 4.492 4.120 -0.000 0.000 0.272 121 V C -0.924 174.882 176.094 -0.479 0.000 1.043 121 V CA -0.423 61.657 62.300 -0.367 0.000 0.915 121 V CB -0.253 31.448 31.823 -0.203 0.000 0.988 121 V HN 0.715 nan 8.190 nan 0.000 0.466 122 Y N 6.338 126.655 120.300 0.028 0.000 2.487 122 Y HA 0.651 5.201 4.550 -0.000 0.000 0.337 122 Y C -2.258 173.674 175.900 0.054 0.000 1.076 122 Y CA -3.094 55.028 58.100 0.037 0.000 1.115 122 Y CB 1.810 40.296 38.460 0.042 0.000 1.235 122 Y HN 0.411 nan 8.280 nan 0.000 0.468 123 P HA 0.288 nan 4.420 nan 0.000 0.301 123 P C -1.421 175.985 177.300 0.177 0.000 1.337 123 P CA -0.522 62.688 63.100 0.184 0.000 0.889 123 P CB 1.748 33.537 31.700 0.148 0.000 1.050 124 L N 2.694 124.029 121.223 0.187 0.000 2.265 124 L HA 0.696 5.036 4.340 -0.000 0.000 0.289 124 L C 0.616 177.558 176.870 0.121 0.000 1.033 124 L CA -0.665 54.260 54.840 0.141 0.000 0.814 124 L CB 0.151 42.294 42.059 0.140 0.000 1.203 124 L HN 0.484 nan 8.230 nan 0.000 0.423 125 A N 5.432 128.304 122.820 0.087 0.000 2.413 125 A HA 0.942 5.262 4.320 -0.000 0.000 0.307 125 A C -2.456 175.154 177.584 0.043 0.000 1.087 125 A CA -1.374 50.702 52.037 0.065 0.000 0.750 125 A CB 0.859 19.897 19.000 0.065 0.000 1.296 125 A HN 0.552 nan 8.150 nan 0.000 0.423 126 P HA 0.215 nan 4.420 nan 0.000 0.266 126 P C 0.842 178.153 177.300 0.019 0.000 1.193 126 P CA 0.608 63.721 63.100 0.021 0.000 0.770 126 P CB 0.585 32.294 31.700 0.016 0.000 0.836 127 G N 1.341 110.149 108.800 0.014 0.000 3.048 127 G HA2 0.123 4.083 3.960 -0.000 0.000 0.151 127 G HA3 0.123 4.083 3.960 -0.000 0.000 0.151 127 G C 0.886 175.791 174.900 0.008 0.000 1.803 127 G CA 0.480 45.586 45.100 0.010 0.000 1.047 127 G HN 0.595 nan 8.290 nan 0.000 0.513 128 S N 0.892 116.595 115.700 0.006 0.000 2.792 128 S HA 0.134 4.604 4.470 -0.000 0.000 0.372 128 S C 1.703 176.306 174.600 0.005 0.000 1.449 128 S CA 1.098 59.301 58.200 0.005 0.000 2.377 128 S CB -1.068 62.134 63.200 0.003 0.000 0.838 128 S HN 1.249 nan 8.310 nan 0.000 0.331 129 A N 1.502 124.324 122.820 0.004 0.000 2.911 129 A HA 0.665 4.985 4.320 -0.000 0.000 0.202 129 A C 1.058 178.645 177.584 0.004 0.000 2.026 129 A CA 0.325 52.364 52.037 0.003 0.000 0.923 129 A CB -1.457 17.544 19.000 0.002 0.000 1.859 129 A HN 2.413 nan 8.150 nan 0.000 0.782 134 T N 1.362 115.916 114.554 -0.001 0.000 2.840 134 T HA 0.282 4.632 4.350 -0.000 0.000 0.276 134 T C -0.332 174.367 174.700 -0.002 0.000 0.912 134 T CA 0.411 62.510 62.100 -0.002 0.000 1.116 134 T CB -1.162 67.705 68.868 -0.002 0.000 0.895 134 T HN 0.442 nan 8.240 nan 0.000 0.570 135 N N 3.342 122.041 118.700 -0.003 0.000 2.276 135 N HA 0.101 4.840 4.740 -0.000 0.000 0.212 135 N C 1.005 176.512 175.510 -0.004 0.000 1.127 135 N CA -0.025 53.023 53.050 -0.002 0.000 0.834 135 N CB 0.188 38.674 38.487 -0.002 0.000 1.014 135 N HN 0.650 nan 8.380 nan 0.000 0.491 136 S N 0.245 115.942 115.700 -0.005 0.000 2.061 136 S HA -0.221 4.248 4.470 -0.000 0.000 0.236 136 S C -0.121 174.474 174.600 -0.010 0.000 1.096 136 S CA 1.652 59.848 58.200 -0.006 0.000 1.537 136 S CB -0.931 62.266 63.200 -0.006 0.000 1.961 136 S HN 0.596 nan 8.310 nan 0.000 0.571 137 M N 0.342 119.935 119.600 -0.011 0.000 2.421 137 M HA 0.776 5.256 4.480 -0.000 0.000 0.287 137 M C -0.612 175.676 176.300 -0.020 0.000 1.183 137 M CA -0.888 54.401 55.300 -0.018 0.000 0.916 137 M CB 2.422 35.010 32.600 -0.021 0.000 1.701 137 M HN 0.222 nan 8.290 nan 0.000 0.470 138 V N -1.634 118.263 119.914 -0.029 0.000 3.126 138 V HA 0.906 5.026 4.120 -0.000 0.000 0.314 138 V C -0.607 175.457 176.094 -0.049 0.000 1.138 138 V CA -0.600 61.682 62.300 -0.030 0.000 1.034 138 V CB 1.933 33.742 31.823 -0.022 0.000 1.075 138 V HN 0.940 nan 8.190 nan 0.000 0.442 139 T N 3.875 118.405 114.554 -0.039 0.000 2.847 139 T HA 0.713 5.063 4.350 -0.000 0.000 0.291 139 T C -0.804 173.871 174.700 -0.043 0.000 0.998 139 T CA -0.331 61.740 62.100 -0.049 0.000 0.967 139 T CB 0.892 69.755 68.868 -0.009 0.000 0.954 139 T HN 0.539 nan 8.240 nan 0.000 0.441 140 L N 1.902 123.068 121.223 -0.096 0.000 2.271 140 L HA 0.981 5.321 4.340 -0.000 0.000 0.265 140 L C 0.660 177.521 176.870 -0.014 0.000 1.013 140 L CA -0.766 54.048 54.840 -0.044 0.000 0.820 140 L CB 1.419 43.449 42.059 -0.049 0.000 1.352 140 L HN 0.799 nan 8.230 nan 0.000 0.443 141 G N -0.933 107.965 108.800 0.162 0.000 2.690 141 G HA2 0.523 4.483 3.960 -0.000 0.000 0.291 141 G HA3 0.523 4.483 3.960 -0.000 0.000 0.291 141 G C -1.862 173.334 174.900 0.493 0.000 1.403 141 G CA -0.303 45.010 45.100 0.354 0.000 0.864 141 G HN 0.575 nan 8.290 nan 0.000 0.480 142 c N 0.027 118.949 118.600 0.536 0.000 2.365 142 c HA 0.677 5.247 4.570 -0.000 0.000 0.351 142 c C 0.015 174.234 174.090 0.216 0.000 1.240 142 c CA -0.446 56.029 56.329 0.243 0.000 2.062 142 c CB 0.651 43.173 42.510 0.019 0.000 2.387 142 c HN 0.712 nan 8.230 nan 0.000 0.537 143 L N 4.942 126.275 121.223 0.183 0.000 2.276 143 L HA 0.603 4.943 4.340 -0.000 0.000 0.286 143 L C -0.602 176.344 176.870 0.126 0.000 1.024 143 L CA 0.277 55.227 54.840 0.183 0.000 0.826 143 L CB 0.925 43.118 42.059 0.222 0.000 1.211 143 L HN 0.449 nan 8.230 nan 0.000 0.422 144 V N 6.115 126.098 119.914 0.115 0.000 2.288 144 V HA 0.415 4.535 4.120 -0.000 0.000 0.266 144 V C 0.029 176.217 176.094 0.156 0.000 1.048 144 V CA -0.428 61.908 62.300 0.061 0.000 0.842 144 V CB 0.591 32.424 31.823 0.017 0.000 1.064 144 V HN 0.819 nan 8.190 nan 0.000 0.472 145 K N 3.257 123.725 120.400 0.113 0.000 2.397 145 K HA 0.712 5.032 4.320 -0.000 0.000 0.253 145 K C 0.652 177.342 176.600 0.150 0.000 0.932 145 K CA 0.256 56.644 56.287 0.168 0.000 0.795 145 K CB 1.847 34.468 32.500 0.200 0.000 1.159 145 K HN 0.624 nan 8.250 nan 0.000 0.424 146 G N 2.710 111.605 108.800 0.159 0.000 2.545 146 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.195 146 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.195 146 G C -0.445 174.539 174.900 0.140 0.000 1.009 146 G CA 0.056 45.231 45.100 0.124 0.000 0.703 146 G HN 0.707 nan 8.290 nan 0.000 0.479 147 Y N 0.197 120.507 120.300 0.016 0.000 2.281 147 Y HA 0.748 5.298 4.550 -0.000 0.000 0.337 147 Y C -0.262 175.781 175.900 0.238 0.000 1.304 147 Y CA -1.246 56.848 58.100 -0.010 0.000 1.465 147 Y CB 0.614 38.856 38.460 -0.363 0.000 1.350 147 Y HN 0.393 nan 8.280 nan 0.000 0.575 148 F N 2.940 123.004 119.950 0.189 0.000 2.641 148 F HA 0.618 5.145 4.527 -0.000 0.000 0.308 148 F C -2.888 173.140 175.800 0.379 0.000 1.105 148 F CA -2.457 55.679 58.000 0.227 0.000 0.964 148 F CB 2.254 41.358 39.000 0.173 0.000 1.294 148 F HN 0.451 nan 8.300 nan 0.000 0.442 149 P HA 0.267 nan 4.420 nan 0.000 0.287 149 P C -1.227 175.882 177.300 -0.320 0.000 1.296 149 P CA -0.294 62.255 63.100 -0.918 0.000 0.811 149 P CB 1.018 32.209 31.700 -0.847 0.000 1.211 150 E N 0.380 120.226 120.200 -0.591 0.000 2.392 150 E HA 0.254 4.604 4.350 -0.000 0.000 0.256 150 E C -1.990 174.518 176.600 -0.154 0.000 1.145 150 E CA -1.233 54.981 56.400 -0.310 0.000 0.929 150 E CB -0.347 29.119 29.700 -0.391 0.000 0.998 150 E HN 0.318 nan 8.360 nan 0.000 0.442 151 P HA 0.256 nan 4.420 nan 0.000 0.286 151 P C -1.185 176.087 177.300 -0.048 0.000 1.292 151 P CA -0.639 62.426 63.100 -0.057 0.000 0.842 151 P CB 1.070 32.737 31.700 -0.055 0.000 1.207 152 V N -3.660 116.200 119.914 -0.090 0.000 3.182 152 V HA 0.883 5.003 4.120 -0.000 0.000 0.311 152 V C -0.881 175.155 176.094 -0.096 0.000 1.221 152 V CA -0.648 61.562 62.300 -0.150 0.000 1.060 152 V CB 1.453 33.060 31.823 -0.360 0.000 1.164 152 V HN 0.493 nan 8.190 nan 0.000 0.466 153 T N 0.861 115.351 114.554 -0.108 0.000 3.066 153 T HA 0.605 4.955 4.350 -0.000 0.000 0.318 153 T C -0.465 174.167 174.700 -0.113 0.000 0.979 153 T CA -0.233 61.816 62.100 -0.085 0.000 1.025 153 T CB 1.061 69.884 68.868 -0.075 0.000 1.002 153 T HN 0.722 nan 8.240 nan 0.000 0.453 163 S N -0.787 114.930 115.700 0.028 0.000 3.635 163 S HA -0.130 4.340 4.470 -0.000 0.000 0.328 163 S C 1.337 175.948 174.600 0.018 0.000 1.135 163 S CA 1.628 59.830 58.200 0.003 0.000 0.942 163 S CB -1.665 61.536 63.200 0.001 0.000 0.930 163 S HN 1.155 nan 8.310 nan 0.000 0.512 164 G N -0.107 108.719 108.800 0.043 0.000 2.241 164 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.244 164 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.244 164 G C 1.063 175.991 174.900 0.046 0.000 0.998 164 G CA 0.855 45.981 45.100 0.043 0.000 0.621 164 G HN 1.663 nan 8.290 nan 0.000 0.519 165 S N -0.278 115.451 115.700 0.049 0.000 2.383 165 S HA 0.129 4.599 4.470 -0.000 0.000 0.229 165 S C 1.166 175.795 174.600 0.047 0.000 1.030 165 S CA 1.032 59.257 58.200 0.042 0.000 1.002 165 S CB -0.001 63.223 63.200 0.039 0.000 0.829 165 S HN 0.571 nan 8.310 nan 0.000 0.467 166 L N 2.534 123.804 121.223 0.079 0.000 2.264 166 L HA 0.351 4.691 4.340 -0.000 0.000 0.287 166 L C 0.816 177.731 176.870 0.074 0.000 1.039 166 L CA -0.167 54.714 54.840 0.070 0.000 0.829 166 L CB 1.409 43.527 42.059 0.098 0.000 1.211 166 L HN 0.467 nan 8.230 nan 0.000 0.427 167 S N -0.406 115.308 115.700 0.023 0.000 2.593 167 S HA 0.034 4.504 4.470 -0.000 0.000 0.235 167 S C 0.842 175.413 174.600 -0.048 0.000 1.059 167 S CA -0.259 57.946 58.200 0.007 0.000 0.953 167 S CB 0.470 63.675 63.200 0.008 0.000 0.897 167 S HN 0.416 nan 8.310 nan 0.000 0.507 168 S N 2.095 117.765 115.700 -0.050 0.000 2.507 168 S HA 0.506 4.975 4.470 -0.000 0.000 0.299 168 S C 0.831 175.364 174.600 -0.113 0.000 1.214 168 S CA 0.796 58.953 58.200 -0.071 0.000 1.137 168 S CB -1.042 62.127 63.200 -0.050 0.000 1.009 168 S HN 1.444 nan 8.310 nan 0.000 0.512 172 H N 4.059 123.057 119.070 -0.120 0.000 2.551 172 H HA 0.543 5.099 4.556 -0.000 0.000 0.321 172 H C -0.402 174.679 175.328 -0.411 0.000 1.028 172 H CA -0.181 55.689 56.048 -0.297 0.000 1.215 172 H CB 1.909 31.439 29.762 -0.386 0.000 1.414 172 H HN 0.726 nan 8.280 nan 0.000 0.480 173 T N 5.663 120.073 114.554 -0.240 0.000 2.753 173 T HA 0.236 4.586 4.350 -0.000 0.000 0.297 173 T C 0.333 174.854 174.700 -0.297 0.000 0.981 173 T CA -0.571 61.422 62.100 -0.179 0.000 0.956 173 T CB -0.277 68.597 68.868 0.009 0.000 0.936 173 T HN 0.190 nan 8.240 nan 0.000 0.463 174 F N 3.867 123.900 119.950 0.138 0.000 2.484 174 F HA 0.312 4.839 4.527 -0.000 0.000 0.360 174 F C -1.724 174.142 175.800 0.109 0.000 1.101 174 F CA -2.501 55.562 58.000 0.106 0.000 1.251 174 F CB -0.331 38.723 39.000 0.090 0.000 1.132 174 F HN 0.317 nan 8.300 nan 0.000 0.570 175 P HA 0.075 nan 4.420 nan 0.000 0.264 175 P C -0.632 176.796 177.300 0.213 0.000 1.193 175 P CA -0.116 63.096 63.100 0.187 0.000 0.763 175 P CB 0.430 32.224 31.700 0.156 0.000 0.810 176 A N 3.413 126.371 122.820 0.231 0.000 2.587 176 A HA 0.130 4.450 4.320 -0.000 0.000 0.233 176 A C 0.056 177.770 177.584 0.216 0.000 1.049 176 A CA 0.360 52.573 52.037 0.293 0.000 0.754 176 A CB -0.184 19.085 19.000 0.450 0.000 0.977 176 A HN 0.407 nan 8.150 nan 0.000 0.509 177 V N 4.314 124.307 119.914 0.133 0.000 2.378 177 V HA 0.269 4.389 4.120 -0.000 0.000 0.288 177 V C -0.132 175.867 176.094 -0.158 0.000 1.016 177 V CA -0.593 61.714 62.300 0.012 0.000 0.840 177 V CB 1.309 33.144 31.823 0.020 0.000 0.994 177 V HN 0.853 nan 8.190 nan 0.000 0.431 178 L N 5.648 126.680 121.223 -0.319 0.000 2.416 178 L HA 0.291 4.631 4.340 -0.000 0.000 0.272 178 L C 0.572 177.289 176.870 -0.256 0.000 1.161 178 L CA 1.187 55.709 54.840 -0.529 0.000 0.845 178 L CB 0.738 42.474 42.059 -0.540 0.000 1.119 178 L HN 0.702 nan 8.230 nan 0.000 0.464 179 Q N 1.475 121.142 119.800 -0.221 0.000 3.081 179 Q HA 0.462 4.802 4.340 -0.000 0.000 0.207 179 Q C -0.105 175.836 176.000 -0.099 0.000 1.170 179 Q CA -0.383 55.349 55.803 -0.118 0.000 0.327 179 Q CB 0.805 29.496 28.738 -0.079 0.000 5.799 179 Q HN 0.768 nan 8.270 nan 0.000 0.306 184 L N 0.256 121.472 121.223 -0.011 0.000 2.505 184 L HA 0.441 4.781 4.340 -0.000 0.000 0.259 184 L C -1.185 175.610 176.870 -0.126 0.000 0.952 184 L CA -0.913 53.956 54.840 0.049 0.000 0.840 184 L CB 1.963 44.044 42.059 0.037 0.000 1.358 184 L HN -0.193 nan 8.230 nan 0.000 0.409 185 Y N 0.167 120.265 120.300 -0.337 0.000 2.352 185 Y HA 0.609 5.159 4.550 -0.000 0.000 0.326 185 Y C 0.478 176.169 175.900 -0.349 0.000 1.166 185 Y CA -0.191 57.614 58.100 -0.492 0.000 1.182 185 Y CB 2.214 40.021 38.460 -1.089 0.000 1.216 185 Y HN 0.438 nan 8.280 nan 0.000 0.474 186 T N 3.988 118.561 114.554 0.033 0.000 2.916 186 T HA 0.705 5.055 4.350 -0.000 0.000 0.292 186 T C -1.532 173.302 174.700 0.222 0.000 1.064 186 T CA -0.796 61.391 62.100 0.145 0.000 1.011 186 T CB 1.706 70.636 68.868 0.105 0.000 1.152 186 T HN 0.525 nan 8.240 nan 0.000 0.510 187 L N 1.480 122.853 121.223 0.251 0.000 2.506 187 L HA 0.711 5.051 4.340 -0.000 0.000 0.257 187 L C -1.214 175.796 176.870 0.234 0.000 0.964 187 L CA -0.402 54.592 54.840 0.256 0.000 0.836 187 L CB 2.027 44.254 42.059 0.281 0.000 1.384 187 L HN 0.893 nan 8.230 nan 0.000 0.410 188 S N 1.277 117.151 115.700 0.290 0.000 2.595 188 S HA 0.847 5.316 4.470 -0.000 0.000 0.281 188 S C -0.943 173.925 174.600 0.447 0.000 1.117 188 S CA -0.774 57.616 58.200 0.316 0.000 0.873 188 S CB 1.899 65.244 63.200 0.243 0.000 1.108 188 S HN 0.613 nan 8.310 nan 0.000 0.477 189 S N 1.069 117.033 115.700 0.439 0.000 2.652 189 S HA 0.613 5.083 4.470 -0.000 0.000 0.273 189 S C -0.848 174.051 174.600 0.499 0.000 1.172 189 S CA -0.540 57.944 58.200 0.473 0.000 1.009 189 S CB 0.697 64.168 63.200 0.452 0.000 1.094 189 S HN 1.186 nan 8.310 nan 0.000 0.471 190 S N 2.984 118.912 115.700 0.380 0.000 2.608 190 S HA 0.855 5.325 4.470 -0.000 0.000 0.291 190 S C -0.475 174.038 174.600 -0.145 0.000 1.146 190 S CA -0.756 57.542 58.200 0.163 0.000 1.043 190 S CB 1.718 65.055 63.200 0.227 0.000 1.037 190 S HN 0.944 nan 8.310 nan 0.000 0.520 191 V N 1.436 121.092 119.914 -0.430 0.000 2.709 191 V HA 0.618 4.738 4.120 -0.000 0.000 0.308 191 V C -0.564 175.335 176.094 -0.326 0.000 1.062 191 V CA -0.209 61.757 62.300 -0.556 0.000 0.901 191 V CB 2.193 33.348 31.823 -1.114 0.000 1.003 191 V HN 1.104 nan 8.190 nan 0.000 0.425 192 T N 5.925 120.344 114.554 -0.226 0.000 2.829 192 T HA 0.728 5.078 4.350 -0.000 0.000 0.282 192 T C -0.730 173.889 174.700 -0.136 0.000 0.990 192 T CA -0.156 61.860 62.100 -0.140 0.000 1.028 192 T CB 1.128 69.948 68.868 -0.079 0.000 0.951 192 T HN 1.140 nan 8.240 nan 0.000 0.460 193 V N 2.528 122.381 119.914 -0.102 0.000 3.012 193 V HA 0.690 4.810 4.120 -0.000 0.000 0.307 193 V C -3.125 172.940 176.094 -0.049 0.000 1.166 193 V CA -3.133 59.120 62.300 -0.078 0.000 0.974 193 V CB 1.715 33.488 31.823 -0.083 0.000 1.040 193 V HN 0.508 nan 8.190 nan 0.000 0.428 194 P HA 0.256 nan 4.420 nan 0.000 0.267 194 P C 0.738 178.027 177.300 -0.019 0.000 1.205 194 P CA 0.274 63.360 63.100 -0.024 0.000 0.765 194 P CB 0.931 32.620 31.700 -0.019 0.000 0.828 195 S N 0.354 116.045 115.700 -0.014 0.000 2.547 195 S HA -0.057 4.413 4.470 -0.000 0.000 0.235 195 S C 0.993 175.590 174.600 -0.006 0.000 0.980 195 S CA 0.537 58.731 58.200 -0.010 0.000 0.941 195 S CB -0.596 62.599 63.200 -0.007 0.000 0.763 195 S HN 0.659 nan 8.310 nan 0.000 0.532 199 R N 0.749 121.250 120.500 0.000 0.000 2.566 199 R HA 0.475 4.815 4.340 -0.000 0.000 0.271 199 R C -2.952 173.352 176.300 0.007 0.000 1.071 199 R CA -1.299 54.804 56.100 0.005 0.000 0.915 199 R CB 2.225 32.524 30.300 -0.002 0.000 1.228 199 R HN -0.109 nan 8.270 nan 0.000 0.449 203 E N 1.149 121.358 120.200 0.015 0.000 2.504 203 E HA 0.653 5.003 4.350 -0.000 0.000 0.253 203 E C -1.010 175.607 176.600 0.029 0.000 1.151 203 E CA -0.561 55.851 56.400 0.020 0.000 0.972 203 E CB 0.948 30.658 29.700 0.017 0.000 1.247 203 E HN 0.132 nan 8.360 nan 0.000 0.519 204 T N 0.616 115.192 114.554 0.037 0.000 2.824 204 T HA 0.365 4.715 4.350 -0.000 0.000 0.282 204 T C -1.147 173.599 174.700 0.076 0.000 0.993 204 T CA -0.475 61.656 62.100 0.051 0.000 0.967 204 T CB 1.235 70.130 68.868 0.046 0.000 0.960 204 T HN 0.077 nan 8.240 nan 0.000 0.441 205 V N 4.893 124.868 119.914 0.102 0.000 2.409 205 V HA 0.640 4.760 4.120 -0.000 0.000 0.291 205 V C 0.048 176.288 176.094 0.244 0.000 1.020 205 V CA -0.321 62.084 62.300 0.175 0.000 0.848 205 V CB 1.769 33.679 31.823 0.145 0.000 0.990 205 V HN 1.114 nan 8.190 nan 0.000 0.430 209 N N 3.887 122.319 118.700 -0.446 0.000 2.479 209 N HA 0.539 5.279 4.740 -0.000 0.000 0.261 209 N C -0.518 174.842 175.510 -0.250 0.000 0.979 209 N CA -0.585 52.310 53.050 -0.258 0.000 0.930 209 N CB 2.038 40.426 38.487 -0.165 0.000 1.172 209 N HN 0.935 nan 8.380 nan 0.000 0.499 210 V N 0.467 120.251 119.914 -0.217 0.000 2.547 210 V HA 0.943 5.063 4.120 -0.000 0.000 0.299 210 V C -0.520 175.489 176.094 -0.142 0.000 1.040 210 V CA -0.716 61.471 62.300 -0.189 0.000 0.913 210 V CB 1.023 32.726 31.823 -0.200 0.000 0.992 210 V HN 0.763 nan 8.190 nan 0.000 0.449 211 A N 4.709 127.454 122.820 -0.125 0.000 2.343 211 A HA 0.630 4.950 4.320 -0.000 0.000 0.316 211 A C -0.726 176.813 177.584 -0.076 0.000 1.104 211 A CA -0.589 51.392 52.037 -0.094 0.000 0.768 211 A CB 0.925 19.873 19.000 -0.087 0.000 1.213 211 A HN 1.208 nan 8.150 nan 0.000 0.456 212 H N 4.779 123.737 119.070 -0.186 0.000 2.725 212 H HA 0.322 4.878 4.556 -0.000 0.000 0.283 212 H C -2.325 172.918 175.328 -0.141 0.000 1.110 212 H CA -1.955 53.962 56.048 -0.220 0.000 1.289 212 H CB 1.645 31.246 29.762 -0.269 0.000 1.400 212 H HN 0.377 nan 8.280 nan 0.000 0.493 213 P HA -0.011 nan 4.420 nan 0.000 0.225 213 P C 1.275 178.362 177.300 -0.355 0.000 1.156 213 P CA 0.870 63.808 63.100 -0.270 0.000 0.787 213 P CB 0.231 31.823 31.700 -0.181 0.000 0.802 214 A N 0.213 122.657 122.820 -0.627 0.000 2.121 214 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 214 A C 1.994 179.429 177.584 -0.248 0.000 1.154 214 A CA 1.827 53.610 52.037 -0.424 0.000 0.679 214 A CB -1.144 17.629 19.000 -0.379 0.000 0.795 214 A HN 0.339 nan 8.150 nan 0.000 0.458 215 S N -0.579 114.981 115.700 -0.233 0.000 2.539 215 S HA 0.196 4.666 4.470 -0.000 0.000 0.221 215 S C 0.522 175.102 174.600 -0.033 0.000 0.987 215 S CA 0.519 58.712 58.200 -0.012 0.000 0.929 215 S CB -0.799 62.488 63.200 0.144 0.000 0.832 215 S HN 1.301 nan 8.310 nan 0.000 0.492 216 S N 1.329 116.974 115.700 -0.092 0.000 3.461 216 S HA -0.155 4.315 4.470 -0.000 0.000 0.283 216 S C 0.065 174.649 174.600 -0.026 0.000 0.830 216 S CA 0.546 58.705 58.200 -0.068 0.000 1.374 216 S CB -2.507 60.659 63.200 -0.057 0.000 1.264 216 S HN 0.597 nan 8.310 nan 0.000 0.466 217 T N 2.283 116.834 114.554 -0.006 0.000 2.907 217 T HA 0.673 5.023 4.350 -0.000 0.000 0.284 217 T C 0.100 174.778 174.700 -0.036 0.000 1.004 217 T CA -0.799 61.297 62.100 -0.006 0.000 1.063 217 T CB 1.590 70.468 68.868 0.015 0.000 0.992 217 T HN 0.727 nan 8.240 nan 0.000 0.483 218 K N 2.000 122.373 120.400 -0.046 0.000 2.695 218 K HA 0.536 4.856 4.320 -0.000 0.000 0.255 218 K C -2.032 174.531 176.600 -0.062 0.000 1.016 218 K CA -0.493 55.758 56.287 -0.059 0.000 0.928 218 K CB 1.051 33.519 32.500 -0.053 0.000 1.235 218 K HN 0.436 nan 8.250 nan 0.000 0.467 219 V N 2.871 122.737 119.914 -0.080 0.000 2.789 219 V HA 0.425 4.545 4.120 -0.000 0.000 0.311 219 V C -1.097 174.938 176.094 -0.098 0.000 1.073 219 V CA -0.880 61.371 62.300 -0.082 0.000 0.921 219 V CB 2.118 33.884 31.823 -0.095 0.000 1.009 219 V HN 0.744 nan 8.190 nan 0.000 0.426 220 D N 3.495 123.847 120.400 -0.080 0.000 2.414 220 D HA 0.319 4.959 4.640 -0.000 0.000 0.232 220 D C -0.466 175.792 176.300 -0.071 0.000 1.070 220 D CA -0.598 53.349 54.000 -0.089 0.000 0.839 220 D CB 1.962 42.723 40.800 -0.064 0.000 1.079 220 D HN 0.186 nan 8.370 nan 0.000 0.521 221 K N 2.085 122.430 120.400 -0.092 0.000 2.262 221 K HA 0.171 4.490 4.320 -0.000 0.000 0.282 221 K C 0.126 176.721 176.600 -0.010 0.000 1.066 221 K CA -0.469 55.791 56.287 -0.045 0.000 0.901 221 K CB 1.314 33.785 32.500 -0.048 0.000 1.089 221 K HN 0.171 nan 8.250 nan 0.000 0.476 222 K N 4.651 125.065 120.400 0.024 0.000 2.258 222 K HA 0.228 4.548 4.320 -0.000 0.000 0.284 222 K C 0.449 177.101 176.600 0.086 0.000 1.051 222 K CA -0.513 55.808 56.287 0.056 0.000 0.923 222 K CB 0.705 33.231 32.500 0.044 0.000 1.046 222 K HN 0.440 nan 8.250 nan 0.000 0.474 227 P HA 0.120 nan 4.420 nan 0.000 0.271 227 P C -0.078 177.241 177.300 0.030 0.000 1.197 227 P CA 0.358 63.477 63.100 0.032 0.000 0.777 227 P CB 0.314 32.029 31.700 0.025 0.000 0.827 233 C N 0.000 119.305 119.300 0.009 0.000 2.653 233 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 233 C CA 0.000 59.022 59.018 0.006 0.000 1.963 233 C CB 0.000 27.743 27.740 0.006 0.000 2.134 233 C HN 0.000 nan 8.230 nan 0.000 0.568