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 2r1w_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVQSGGSLRL ScATSGFTFT DYYMSWVRQP PGKALEWLGF DATA SEQUENCE IGYTTEYSPS VKGRFTISRD NSQSILYLQM NLRAEDSATY YcARDHDGYY DATA SEQUENCE WGQGTLVTVS AAKTTPPSVY PLAPGXAAXX NSMVTLGcLV KGYFPEPVTV DATA SEQUENCE TWNSGSLSSG VHTFPAVLQS DLYTLSSSVT VPSSTWPSET VTcNVAHPAS DATA SEQUENCE STKVDKKIVP R 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 0.000 176.544 176.600 -0.093 0.000 1.382 1 E CA 0.000 56.370 56.400 -0.049 0.000 0.976 1 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 2 V N 4.567 124.348 119.914 -0.221 0.000 2.555 2 V HA 0.304 4.421 4.120 -0.004 0.000 0.286 2 V C -0.028 175.940 176.094 -0.211 0.000 1.044 2 V CA 0.092 62.210 62.300 -0.304 0.000 1.026 2 V CB 1.066 32.309 31.823 -0.967 0.000 0.981 2 V HN 0.441 nan 8.190 nan 0.000 0.480 3 K N 6.026 126.386 120.400 -0.066 0.000 2.397 3 K HA 0.674 4.992 4.320 -0.004 0.000 0.253 3 K C -1.205 175.413 176.600 0.030 0.000 0.932 3 K CA -0.453 55.818 56.287 -0.026 0.000 0.795 3 K CB 2.489 34.971 32.500 -0.029 0.000 1.159 3 K HN 0.480 nan 8.250 nan 0.000 0.424 4 L N 1.889 123.138 121.223 0.043 0.000 2.385 4 L HA 0.610 4.947 4.340 -0.004 0.000 0.273 4 L C -0.710 176.191 176.870 0.051 0.000 0.990 4 L CA -1.263 53.610 54.840 0.055 0.000 0.821 4 L CB 2.168 44.272 42.059 0.074 0.000 1.279 4 L HN 0.127 nan 8.230 nan 0.000 0.412 5 V N 1.779 121.708 119.914 0.025 0.000 2.488 5 V HA 0.293 4.411 4.120 -0.004 0.000 0.293 5 V C -0.499 175.621 176.094 0.044 0.000 1.027 5 V CA -0.724 61.599 62.300 0.038 0.000 0.862 5 V CB 1.762 33.594 31.823 0.015 0.000 1.008 5 V HN 0.677 nan 8.190 nan 0.000 0.428 6 E N 2.023 122.276 120.200 0.089 0.000 2.343 6 E HA 0.727 5.074 4.350 -0.004 0.000 0.269 6 E C -0.236 176.421 176.600 0.095 0.000 1.047 6 E CA -0.018 56.465 56.400 0.138 0.000 0.874 6 E CB 1.258 31.090 29.700 0.220 0.000 1.033 6 E HN 0.678 nan 8.360 nan 0.000 0.409 7 S N -0.017 115.742 115.700 0.098 0.000 2.618 7 S HA 0.715 5.183 4.470 -0.004 0.000 0.277 7 S C 0.407 175.029 174.600 0.036 0.000 1.138 7 S CA -0.364 57.865 58.200 0.049 0.000 0.844 7 S CB 1.913 65.131 63.200 0.031 0.000 1.127 7 S HN 0.780 nan 8.310 nan 0.000 0.474 8 G N 0.325 109.122 108.800 -0.006 0.000 2.211 8 G HA2 -0.086 3.871 3.960 -0.004 0.000 0.201 8 G HA3 -0.086 3.871 3.960 -0.004 0.000 0.201 8 G C 0.428 175.280 174.900 -0.080 0.000 0.997 8 G CA -0.224 44.852 45.100 -0.039 0.000 0.652 8 G HN 1.148 nan 8.290 nan 0.000 0.500 9 G N -0.036 108.723 108.800 -0.069 0.000 2.554 9 G HA2 0.688 4.646 3.960 -0.004 0.000 0.238 9 G HA3 0.688 4.646 3.960 -0.004 0.000 0.238 9 G C 0.662 175.513 174.900 -0.081 0.000 1.259 9 G CA 1.158 46.208 45.100 -0.083 0.000 0.843 9 G HN 1.679 nan 8.290 nan 0.000 0.582 10 G N -0.406 108.345 108.800 -0.083 0.000 2.360 10 G HA2 0.451 4.408 3.960 -0.004 0.000 0.276 10 G HA3 0.451 4.408 3.960 -0.004 0.000 0.276 10 G C -1.604 173.259 174.900 -0.062 0.000 1.256 10 G CA -0.506 44.546 45.100 -0.081 0.000 0.890 10 G HN 1.152 nan 8.290 nan 0.000 0.486 11 L N 0.600 121.798 121.223 -0.042 0.000 2.292 11 L HA 0.855 5.192 4.340 -0.004 0.000 0.284 11 L C -0.122 176.758 176.870 0.016 0.000 1.065 11 L CA -0.658 54.187 54.840 0.008 0.000 0.806 11 L CB 1.319 43.413 42.059 0.058 0.000 1.175 11 L HN 0.942 nan 8.230 nan 0.000 0.431 12 V N 5.123 125.055 119.914 0.030 0.000 2.971 12 V HA 0.466 4.584 4.120 -0.004 0.000 0.309 12 V C -0.640 175.480 176.094 0.043 0.000 1.130 12 V CA -0.612 61.699 62.300 0.018 0.000 0.964 12 V CB 2.400 34.208 31.823 -0.025 0.000 1.029 12 V HN 0.916 nan 8.190 nan 0.000 0.427 13 Q N 1.966 121.786 119.800 0.034 0.000 2.354 13 Q HA 0.369 4.706 4.340 -0.004 0.000 0.244 13 Q C 0.166 176.185 176.000 0.032 0.000 0.969 13 Q CA -0.109 55.717 55.803 0.039 0.000 0.885 13 Q CB 1.169 29.924 28.738 0.028 0.000 1.241 13 Q HN 0.797 nan 8.270 nan 0.000 0.461 14 S N -0.119 115.604 115.700 0.037 0.000 2.552 14 S HA 0.230 4.698 4.470 -0.004 0.000 0.289 14 S C 1.096 175.709 174.600 0.022 0.000 1.304 14 S CA 1.048 59.269 58.200 0.034 0.000 1.063 14 S CB -0.221 62.999 63.200 0.034 0.000 0.848 14 S HN 0.878 nan 8.310 nan 0.000 0.499 15 G N 3.129 111.942 108.800 0.022 0.000 2.253 15 G HA2 -0.192 3.765 3.960 -0.004 0.000 0.251 15 G HA3 -0.192 3.765 3.960 -0.004 0.000 0.251 15 G C 0.607 175.510 174.900 0.004 0.000 0.998 15 G CA 0.257 45.365 45.100 0.013 0.000 0.621 15 G HN 1.252 nan 8.290 nan 0.000 0.524 16 G N -0.318 108.482 108.800 0.001 0.000 2.588 16 G HA2 0.573 4.531 3.960 -0.004 0.000 0.278 16 G HA3 0.573 4.531 3.960 -0.004 0.000 0.278 16 G C 0.060 174.941 174.900 -0.032 0.000 1.307 16 G CA 0.828 45.919 45.100 -0.015 0.000 1.016 16 G HN 0.969 nan 8.290 nan 0.000 0.503 17 S N -1.511 114.156 115.700 -0.055 0.000 2.599 17 S HA 0.720 5.188 4.470 -0.004 0.000 0.294 17 S C -1.256 173.269 174.600 -0.124 0.000 1.094 17 S CA -0.402 57.744 58.200 -0.091 0.000 0.931 17 S CB 1.851 65.001 63.200 -0.085 0.000 1.093 17 S HN 0.566 nan 8.310 nan 0.000 0.488 18 L N 1.610 122.719 121.223 -0.189 0.000 2.505 18 L HA 0.589 4.927 4.340 -0.004 0.000 0.259 18 L C -1.099 175.606 176.870 -0.274 0.000 0.952 18 L CA -0.307 54.404 54.840 -0.215 0.000 0.840 18 L CB 2.020 43.934 42.059 -0.242 0.000 1.358 18 L HN 0.719 nan 8.230 nan 0.000 0.409 19 R N 3.490 123.860 120.500 -0.216 0.000 2.437 19 R HA 0.746 5.083 4.340 -0.004 0.000 0.310 19 R C -1.632 174.569 176.300 -0.164 0.000 0.955 19 R CA -0.691 55.283 56.100 -0.210 0.000 0.851 19 R CB 1.123 31.338 30.300 -0.142 0.000 1.161 19 R HN 0.527 nan 8.270 nan 0.000 0.446 20 L N 2.563 123.644 121.223 -0.237 0.000 2.343 20 L HA 0.487 4.825 4.340 -0.004 0.000 0.275 20 L C 0.039 176.979 176.870 0.117 0.000 1.056 20 L CA -0.053 54.699 54.840 -0.148 0.000 0.804 20 L CB 1.701 43.503 42.059 -0.428 0.000 1.203 20 L HN 0.808 nan 8.230 nan 0.000 0.440 21 S N 0.348 116.173 115.700 0.209 0.000 2.600 21 S HA 0.704 5.172 4.470 -0.004 0.000 0.300 21 S C -0.694 174.034 174.600 0.215 0.000 1.087 21 S CA -0.810 57.495 58.200 0.174 0.000 0.965 21 S CB 1.815 65.059 63.200 0.073 0.000 1.089 21 S HN 0.725 nan 8.310 nan 0.000 0.496 22 c N 2.345 120.962 118.600 0.028 0.000 2.660 22 c HA 0.788 5.356 4.570 -0.004 0.000 0.336 22 c C 0.199 174.200 174.090 -0.147 0.000 1.058 22 c CA -0.130 56.175 56.329 -0.041 0.000 1.368 22 c CB -0.624 41.763 42.510 -0.204 0.000 1.884 22 c HN 1.202 nan 8.230 nan 0.000 0.454 23 A N 4.789 127.537 122.820 -0.121 0.000 2.331 23 A HA 0.797 5.114 4.320 -0.004 0.000 0.283 23 A C 0.452 177.950 177.584 -0.145 0.000 1.142 23 A CA 0.301 52.235 52.037 -0.171 0.000 0.812 23 A CB 0.528 19.452 19.000 -0.127 0.000 1.074 23 A HN 1.401 nan 8.150 nan 0.000 0.497 24 T N -0.585 113.828 114.554 -0.234 0.000 2.907 24 T HA 0.839 5.186 4.350 -0.004 0.000 0.292 24 T C -0.322 174.205 174.700 -0.288 0.000 1.043 24 T CA 0.063 62.058 62.100 -0.176 0.000 1.003 24 T CB 1.542 70.353 68.868 -0.094 0.000 1.084 24 T HN 1.820 nan 8.240 nan 0.000 0.483 25 S N -0.453 115.113 115.700 -0.224 0.000 2.615 25 S HA 0.750 5.218 4.470 -0.004 0.000 0.269 25 S C 0.648 175.158 174.600 -0.150 0.000 1.161 25 S CA -0.195 57.851 58.200 -0.257 0.000 0.817 25 S CB 0.963 64.070 63.200 -0.156 0.000 1.131 25 S HN 2.489 nan 8.310 nan 0.000 0.467 26 G N -0.013 108.713 108.800 -0.125 0.000 2.157 26 G HA2 -0.000 3.957 3.960 -0.004 0.000 0.239 26 G HA3 -0.000 3.957 3.960 -0.004 0.000 0.239 26 G C -0.240 174.749 174.900 0.148 0.000 0.982 26 G CA 0.471 45.575 45.100 0.006 0.000 0.650 26 G HN 2.032 nan 8.290 nan 0.000 0.527 27 F N -2.264 117.657 119.950 -0.049 0.000 2.713 27 F HA 0.705 5.229 4.527 -0.004 0.000 0.311 27 F C -0.179 175.685 175.800 0.106 0.000 1.141 27 F CA -0.960 57.043 58.000 0.006 0.000 0.939 27 F CB 0.493 39.425 39.000 -0.114 0.000 1.325 27 F HN 0.002 nan 8.300 nan 0.000 0.453 28 T N 3.386 118.137 114.554 0.329 0.000 2.848 28 T HA 0.075 4.422 4.350 -0.004 0.000 0.283 28 T C 0.724 175.663 174.700 0.398 0.000 0.919 28 T CA 0.062 62.316 62.100 0.257 0.000 1.071 28 T CB -0.457 68.561 68.868 0.249 0.000 0.912 28 T HN 0.589 nan 8.240 nan 0.000 0.570 29 F N 3.857 123.779 119.950 -0.047 0.000 2.091 29 F HA -0.221 4.303 4.527 -0.004 0.000 0.299 29 F C 2.615 178.577 175.800 0.270 0.000 1.103 29 F CA 2.181 60.187 58.000 0.008 0.000 1.228 29 F CB -0.651 38.228 39.000 -0.201 0.000 0.984 29 F HN 0.581 nan 8.300 nan 0.000 0.477 30 T N -3.071 111.610 114.554 0.211 0.000 3.007 30 T HA -0.133 4.214 4.350 -0.004 0.000 0.270 30 T C 1.526 176.292 174.700 0.109 0.000 1.107 30 T CA 1.257 63.455 62.100 0.164 0.000 1.118 30 T CB -0.573 68.449 68.868 0.256 0.000 0.889 30 T HN 0.193 nan 8.240 nan 0.000 0.506 31 D N 0.229 120.710 120.400 0.135 0.000 2.312 31 D HA 0.081 4.719 4.640 -0.004 0.000 0.211 31 D C -0.384 175.798 176.300 -0.196 0.000 0.964 31 D CA 0.717 54.699 54.000 -0.030 0.000 0.877 31 D CB -0.072 40.693 40.800 -0.058 0.000 0.924 31 D HN 0.531 nan 8.370 nan 0.000 0.515 32 Y N -0.494 119.828 120.300 0.036 0.000 2.393 32 Y HA 0.239 4.786 4.550 -0.004 0.000 0.341 32 Y C 0.058 175.977 175.900 0.033 0.000 0.988 32 Y CA -1.230 56.892 58.100 0.036 0.000 1.078 32 Y CB 0.849 39.349 38.460 0.067 0.000 1.203 32 Y HN -0.207 nan 8.280 nan 0.000 0.453 33 Y N 2.902 123.170 120.300 -0.054 0.000 2.457 33 Y HA 0.192 4.740 4.550 -0.004 0.000 0.341 33 Y C 0.174 176.048 175.900 -0.043 0.000 1.240 33 Y CA -0.601 57.426 58.100 -0.122 0.000 1.437 33 Y CB 0.374 38.663 38.460 -0.284 0.000 1.328 33 Y HN 0.333 nan 8.280 nan 0.000 0.588 34 M N 1.476 121.147 119.600 0.118 0.000 2.327 34 M HA 0.323 4.800 4.480 -0.004 0.000 0.298 34 M C -0.629 175.745 176.300 0.123 0.000 1.065 34 M CA -0.690 54.645 55.300 0.059 0.000 0.916 34 M CB 2.087 34.686 32.600 -0.002 0.000 1.630 34 M HN 0.487 nan 8.290 nan 0.000 0.442 35 S N 1.159 116.896 115.700 0.063 0.000 2.621 35 S HA 0.720 5.187 4.470 -0.004 0.000 0.302 35 S C -1.511 173.023 174.600 -0.111 0.000 1.093 35 S CA -0.521 57.779 58.200 0.167 0.000 1.017 35 S CB 1.361 64.803 63.200 0.404 0.000 1.077 35 S HN 0.592 nan 8.310 nan 0.000 0.517 36 W N 0.961 122.282 121.300 0.034 0.000 2.573 36 W HA 0.675 5.332 4.660 -0.005 0.000 0.326 36 W C -1.056 175.474 176.519 0.019 0.000 1.049 36 W CA -0.504 56.880 57.345 0.065 0.000 1.220 36 W CB 1.351 30.874 29.460 0.105 0.000 1.373 36 W HN 0.272 nan 8.180 nan 0.000 0.507 37 V N 3.845 124.015 119.914 0.427 0.000 2.760 37 V HA 0.582 4.700 4.120 -0.004 0.000 0.309 37 V C -0.229 176.094 176.094 0.381 0.000 1.077 37 V CA -1.303 61.227 62.300 0.383 0.000 0.910 37 V CB 1.762 33.872 31.823 0.478 0.000 1.008 37 V HN 0.617 nan 8.190 nan 0.000 0.424 38 R N 3.026 123.623 120.500 0.162 0.000 2.902 38 R HA 0.855 5.193 4.340 -0.004 0.000 0.258 38 R C -1.006 175.315 176.300 0.036 0.000 1.071 38 R CA -0.926 55.098 56.100 -0.127 0.000 1.024 38 R CB 2.258 32.140 30.300 -0.697 0.000 1.184 38 R HN 0.649 nan 8.270 nan 0.000 0.492 39 Q N 1.430 121.212 119.800 -0.030 0.000 2.374 39 Q HA 0.369 4.707 4.340 -0.004 0.000 0.250 39 Q C -2.676 173.329 176.000 0.009 0.000 0.918 39 Q CA -2.085 53.756 55.803 0.064 0.000 0.778 39 Q CB 2.587 31.449 28.738 0.206 0.000 1.328 39 Q HN 0.460 nan 8.270 nan 0.000 0.445 40 P HA 0.134 nan 4.420 nan 0.000 0.269 40 P C -2.566 174.763 177.300 0.048 0.000 1.209 40 P CA -0.972 62.148 63.100 0.034 0.000 0.776 40 P CB 0.016 31.743 31.700 0.045 0.000 0.876 41 P HA -0.011 nan 4.420 nan 0.000 0.260 41 P C 1.020 178.356 177.300 0.059 0.000 1.172 41 P CA 1.474 64.608 63.100 0.057 0.000 0.760 41 P CB -0.208 31.532 31.700 0.067 0.000 0.773 42 G N 1.868 110.701 108.800 0.055 0.000 2.155 42 G HA2 -0.269 3.688 3.960 -0.004 0.000 0.257 42 G HA3 -0.269 3.688 3.960 -0.004 0.000 0.257 42 G C 0.216 175.143 174.900 0.046 0.000 0.983 42 G CA 0.200 45.330 45.100 0.050 0.000 0.676 42 G HN 0.544 nan 8.290 nan 0.000 0.528 43 K N -0.475 119.954 120.400 0.049 0.000 2.312 43 K HA 0.812 5.130 4.320 -0.004 0.000 0.236 43 K C 0.494 177.124 176.600 0.051 0.000 1.079 43 K CA -0.351 55.964 56.287 0.047 0.000 0.900 43 K CB 1.482 34.011 32.500 0.048 0.000 1.297 43 K HN 0.447 nan 8.250 nan 0.000 0.498 44 A N 0.889 123.740 122.820 0.052 0.000 2.332 44 A HA 0.362 4.680 4.320 -0.004 0.000 0.258 44 A C 0.042 177.675 177.584 0.083 0.000 1.087 44 A CA -0.483 51.589 52.037 0.057 0.000 0.802 44 A CB -0.087 18.946 19.000 0.055 0.000 1.042 44 A HN 0.569 nan 8.150 nan 0.000 0.489 45 L N 0.797 122.079 121.223 0.097 0.000 2.485 45 L HA 0.175 4.512 4.340 -0.004 0.000 0.275 45 L C 0.754 177.728 176.870 0.174 0.000 1.207 45 L CA 0.490 55.425 54.840 0.158 0.000 0.855 45 L CB 0.258 42.422 42.059 0.175 0.000 1.114 45 L HN 0.833 nan 8.230 nan 0.000 0.485 46 E N 2.814 123.134 120.200 0.199 0.000 2.244 46 E HA 0.116 4.464 4.350 -0.004 0.000 0.260 46 E C -1.418 175.347 176.600 0.274 0.000 0.884 46 E CA -0.809 55.712 56.400 0.201 0.000 0.777 46 E CB 1.032 30.806 29.700 0.124 0.000 1.197 46 E HN 0.473 nan 8.360 nan 0.000 0.416 47 W N 6.371 127.754 121.300 0.138 0.000 2.251 47 W HA 0.149 4.806 4.660 -0.004 0.000 0.327 47 W C -0.322 176.286 176.519 0.149 0.000 1.361 47 W CA 0.069 57.504 57.345 0.150 0.000 1.234 47 W CB 0.600 30.126 29.460 0.110 0.000 1.212 47 W HN 0.680 nan 8.180 nan 0.000 0.557 48 L N 5.086 125.934 121.223 -0.623 0.000 2.500 48 L HA 0.510 4.847 4.340 -0.004 0.000 0.219 48 L C 1.157 177.476 176.870 -0.918 0.000 1.057 48 L CA 0.495 55.056 54.840 -0.466 0.000 0.854 48 L CB -0.345 41.723 42.059 0.015 0.000 1.078 48 L HN 0.640 nan 8.230 nan 0.000 0.480 49 G N -0.052 107.785 108.800 -1.604 0.000 2.325 49 G HA2 0.367 4.324 3.960 -0.004 0.000 0.297 49 G HA3 0.367 4.324 3.960 -0.004 0.000 0.297 49 G C -1.915 172.751 174.900 -0.391 0.000 1.448 49 G CA -0.525 43.877 45.100 -1.163 0.000 0.838 49 G HN -0.100 nan 8.290 nan 0.000 0.579 50 F N -0.699 119.236 119.950 -0.025 0.000 2.650 50 F HA 0.924 5.448 4.527 -0.004 0.000 0.320 50 F C -0.905 174.897 175.800 0.004 0.000 1.091 50 F CA -2.615 55.476 58.000 0.151 0.000 0.962 50 F CB 1.385 40.636 39.000 0.418 0.000 1.363 50 F HN 0.674 nan 8.300 nan 0.000 0.482 51 I N 0.295 121.101 120.570 0.393 0.000 2.892 51 I HA 0.568 4.735 4.170 -0.004 0.000 0.306 51 I C 1.223 177.287 176.117 -0.089 0.000 1.078 51 I CA -0.796 60.619 61.300 0.191 0.000 1.032 51 I CB 2.207 40.311 38.000 0.174 0.000 1.229 51 I HN 1.055 nan 8.210 nan 0.000 0.435 52 G N 4.685 113.297 108.800 -0.313 0.000 2.550 52 G HA2 -0.330 3.627 3.960 -0.004 0.000 0.359 52 G HA3 -0.330 3.627 3.960 -0.004 0.000 0.359 52 G C 0.359 175.181 174.900 -0.129 0.000 0.811 52 G CA 1.332 46.288 45.100 -0.241 0.000 0.701 52 G HN 0.836 nan 8.290 nan 0.000 0.535 53 Y N -1.590 118.664 120.300 -0.078 0.000 3.721 53 Y HA -0.275 4.272 4.550 -0.004 0.000 0.218 53 Y C 1.719 177.601 175.900 -0.030 0.000 1.188 53 Y CA 0.766 58.825 58.100 -0.069 0.000 1.607 53 Y CB -2.877 35.576 38.460 -0.011 0.000 1.496 53 Y HN 0.691 nan 8.280 nan 0.000 0.626 54 T N -2.072 112.515 114.554 0.054 0.000 2.828 54 T HA 0.588 4.936 4.350 -0.004 0.000 0.290 54 T C 0.642 175.409 174.700 0.111 0.000 1.019 54 T CA -0.161 61.991 62.100 0.086 0.000 1.031 54 T CB 2.193 71.101 68.868 0.065 0.000 1.001 54 T HN 0.439 nan 8.240 nan 0.000 0.531 55 T N -0.652 113.974 114.554 0.122 0.000 2.940 55 T HA 0.732 5.080 4.350 -0.004 0.000 0.288 55 T C -1.011 173.647 174.700 -0.071 0.000 1.033 55 T CA -1.002 61.121 62.100 0.039 0.000 1.033 55 T CB 1.822 70.700 68.868 0.016 0.000 1.079 55 T HN 0.688 nan 8.240 nan 0.000 0.496 56 E N 0.493 120.462 120.200 -0.385 0.000 2.383 56 E HA 0.461 4.809 4.350 -0.004 0.000 0.275 56 E C -1.674 174.467 176.600 -0.766 0.000 0.918 56 E CA -0.595 55.554 56.400 -0.418 0.000 0.764 56 E CB 2.430 31.873 29.700 -0.428 0.000 1.252 56 E HN 0.774 nan 8.360 nan 0.000 0.449 57 Y N -0.368 119.891 120.300 -0.068 0.000 2.492 57 Y HA 0.217 4.764 4.550 -0.004 0.000 0.346 57 Y C 0.509 176.380 175.900 -0.048 0.000 0.997 57 Y CA -0.969 57.044 58.100 -0.145 0.000 1.025 57 Y CB 1.863 40.272 38.460 -0.085 0.000 1.263 57 Y HN 0.410 nan 8.280 nan 0.000 0.454 58 S N 1.531 117.245 115.700 0.023 0.000 2.558 58 S HA 0.076 4.543 4.470 -0.004 0.000 0.288 58 S C -2.135 172.514 174.600 0.082 0.000 1.318 58 S CA -0.836 57.453 58.200 0.148 0.000 1.056 58 S CB 1.012 64.279 63.200 0.111 0.000 0.853 58 S HN 0.493 nan 8.310 nan 0.000 0.505 59 P HA -0.133 nan 4.420 nan 0.000 0.220 59 P C 1.718 179.003 177.300 -0.025 0.000 1.144 59 P CA 1.492 64.609 63.100 0.027 0.000 0.800 59 P CB -0.229 31.492 31.700 0.034 0.000 0.772 60 S N -1.157 114.525 115.700 -0.031 0.000 2.440 60 S HA -0.119 4.349 4.470 -0.004 0.000 0.238 60 S C 1.571 176.049 174.600 -0.203 0.000 1.010 60 S CA 1.591 59.740 58.200 -0.085 0.000 0.972 60 S CB -1.333 61.833 63.200 -0.057 0.000 0.774 60 S HN 0.208 nan 8.310 nan 0.000 0.501 61 V N -3.586 116.180 119.914 -0.247 0.000 3.392 61 V HA 0.461 4.579 4.120 -0.004 0.000 0.285 61 V C 0.281 176.168 176.094 -0.345 0.000 1.582 61 V CA -0.585 61.425 62.300 -0.484 0.000 1.034 61 V CB -0.669 30.630 31.823 -0.875 0.000 0.846 61 V HN 0.247 nan 8.190 nan 0.000 0.431 62 K N 1.587 121.874 120.400 -0.189 0.000 2.484 62 K HA 0.394 4.712 4.320 -0.004 0.000 0.280 62 K C 1.362 177.832 176.600 -0.216 0.000 1.013 62 K CA 1.484 57.645 56.287 -0.211 0.000 1.029 62 K CB 0.222 32.696 32.500 -0.043 0.000 0.902 62 K HN 0.907 nan 8.250 nan 0.000 0.481 63 G N 3.358 111.992 108.800 -0.276 0.000 2.217 63 G HA2 -0.298 3.659 3.960 -0.004 0.000 0.246 63 G HA3 -0.298 3.659 3.960 -0.004 0.000 0.246 63 G C 0.924 175.744 174.900 -0.133 0.000 0.990 63 G CA 0.498 45.496 45.100 -0.171 0.000 0.627 63 G HN 0.692 nan 8.290 nan 0.000 0.522 64 R N -1.473 118.942 120.500 -0.141 0.000 2.310 64 R HA 0.467 4.804 4.340 -0.004 0.000 0.199 64 R C -0.056 176.374 176.300 0.216 0.000 0.891 64 R CA 0.060 56.155 56.100 -0.009 0.000 1.060 64 R CB 0.312 30.575 30.300 -0.062 0.000 1.188 64 R HN 0.166 nan 8.270 nan 0.000 0.607 65 F N 0.394 120.205 119.950 -0.231 0.000 2.480 65 F HA 0.457 4.982 4.527 -0.005 0.000 0.329 65 F C -0.167 175.454 175.800 -0.300 0.000 1.091 65 F CA -0.948 56.928 58.000 -0.207 0.000 0.972 65 F CB 2.132 41.061 39.000 -0.118 0.000 1.150 65 F HN -0.257 nan 8.300 nan 0.000 0.467 66 T N 4.341 118.918 114.554 0.039 0.000 2.848 66 T HA 0.638 4.985 4.350 -0.004 0.000 0.285 66 T C -0.325 174.514 174.700 0.232 0.000 0.995 66 T CA -0.435 61.737 62.100 0.120 0.000 0.970 66 T CB 1.535 70.429 68.868 0.042 0.000 0.976 66 T HN 0.248 nan 8.240 nan 0.000 0.441 67 I N 3.119 123.943 120.570 0.424 0.000 2.377 67 I HA 0.566 4.734 4.170 -0.004 0.000 0.293 67 I C 0.480 176.783 176.117 0.310 0.000 0.987 67 I CA -0.356 61.161 61.300 0.361 0.000 1.185 67 I CB 1.555 39.785 38.000 0.384 0.000 1.341 67 I HN 0.738 nan 8.210 nan 0.000 0.455 68 S N 6.362 122.260 115.700 0.331 0.000 2.697 68 S HA 0.833 5.300 4.470 -0.004 0.000 0.289 68 S C -0.858 173.957 174.600 0.358 0.000 1.149 68 S CA -1.031 57.339 58.200 0.284 0.000 0.850 68 S CB 2.489 65.815 63.200 0.210 0.000 1.151 68 S HN 0.749 nan 8.310 nan 0.000 0.491 69 R N 0.099 120.763 120.500 0.273 0.000 2.651 69 R HA 0.562 4.899 4.340 -0.004 0.000 0.278 69 R C -2.141 174.289 176.300 0.217 0.000 1.010 69 R CA -0.655 55.617 56.100 0.288 0.000 0.896 69 R CB 1.430 31.888 30.300 0.264 0.000 1.211 69 R HN 0.588 nan 8.270 nan 0.000 0.456 70 D N 1.901 122.430 120.400 0.215 0.000 2.443 70 D HA 0.175 4.813 4.640 -0.004 0.000 0.221 70 D C -0.298 176.025 176.300 0.040 0.000 1.097 70 D CA -0.414 53.653 54.000 0.111 0.000 0.865 70 D CB 0.848 41.731 40.800 0.137 0.000 1.034 70 D HN 0.680 nan 8.370 nan 0.000 0.511 71 N N 0.939 119.676 118.700 0.062 0.000 2.459 71 N HA -0.081 4.657 4.740 -0.004 0.000 0.181 71 N C 1.454 176.993 175.510 0.048 0.000 1.046 71 N CA 0.320 53.445 53.050 0.125 0.000 0.904 71 N CB 0.362 38.873 38.487 0.040 0.000 0.964 71 N HN 0.176 nan 8.380 nan 0.000 0.444 72 S N 0.387 116.087 115.700 -0.002 0.000 2.406 72 S HA -0.025 4.443 4.470 -0.004 0.000 0.228 72 S C 1.498 176.055 174.600 -0.072 0.000 1.020 72 S CA 0.921 59.109 58.200 -0.020 0.000 0.965 72 S CB 0.097 63.290 63.200 -0.012 0.000 0.798 72 S HN 0.384 nan 8.310 nan 0.000 0.488 73 Q N -0.170 119.554 119.800 -0.127 0.000 2.189 73 Q HA 0.280 4.617 4.340 -0.004 0.000 0.223 73 Q C -0.362 175.418 176.000 -0.367 0.000 0.828 73 Q CA -0.060 55.632 55.803 -0.185 0.000 0.967 73 Q CB 0.796 29.459 28.738 -0.125 0.000 1.139 73 Q HN 0.330 nan 8.270 nan 0.000 0.497 74 S N 0.746 116.092 115.700 -0.591 0.000 3.749 74 S HA -0.157 4.310 4.470 -0.004 0.000 0.348 74 S C -0.158 173.652 174.600 -1.317 0.000 1.045 74 S CA 0.501 57.873 58.200 -1.379 0.000 1.051 74 S CB -1.652 61.001 63.200 -0.911 0.000 0.898 74 S HN 0.366 nan 8.310 nan 0.000 0.472 75 I N 0.930 120.977 120.570 -0.871 0.000 2.433 75 I HA 0.614 4.781 4.170 -0.004 0.000 0.292 75 I C -0.082 175.791 176.117 -0.407 0.000 1.001 75 I CA -0.888 60.066 61.300 -0.577 0.000 1.119 75 I CB 1.619 39.331 38.000 -0.480 0.000 1.289 75 I HN 0.207 nan 8.210 nan 0.000 0.438 76 L N 7.080 128.134 121.223 -0.280 0.000 2.325 76 L HA 0.566 4.903 4.340 -0.004 0.000 0.278 76 L C -1.526 175.298 176.870 -0.077 0.000 1.023 76 L CA -0.008 54.828 54.840 -0.007 0.000 0.811 76 L CB 1.006 43.127 42.059 0.102 0.000 1.249 76 L HN 0.319 nan 8.230 nan 0.000 0.431 77 Y N 4.470 125.038 120.300 0.447 0.000 2.485 77 Y HA 0.677 5.224 4.550 -0.004 0.000 0.345 77 Y C -0.881 175.186 175.900 0.279 0.000 0.998 77 Y CA -0.796 57.513 58.100 0.347 0.000 1.059 77 Y CB 2.030 40.574 38.460 0.140 0.000 1.234 77 Y HN 0.514 nan 8.280 nan 0.000 0.461 78 L N 3.017 124.210 121.223 -0.049 0.000 2.372 78 L HA 0.504 4.841 4.340 -0.004 0.000 0.273 78 L C -1.062 175.546 176.870 -0.438 0.000 0.989 78 L CA -0.695 53.812 54.840 -0.555 0.000 0.841 78 L CB 1.472 42.539 42.059 -1.653 0.000 1.225 78 L HN 0.645 nan 8.230 nan 0.000 0.414 79 Q N 5.056 124.688 119.800 -0.281 0.000 2.314 79 Q HA 0.557 4.895 4.340 -0.004 0.000 0.257 79 Q C -1.353 174.395 176.000 -0.421 0.000 0.975 79 Q CA 0.371 56.006 55.803 -0.279 0.000 0.933 79 Q CB 0.954 29.605 28.738 -0.145 0.000 1.195 79 Q HN 0.693 nan 8.270 nan 0.000 0.426 80 M N 4.057 123.329 119.600 -0.547 0.000 2.227 80 M HA 0.444 4.921 4.480 -0.004 0.000 0.335 80 M C -0.783 175.362 176.300 -0.258 0.000 1.053 80 M CA -0.545 54.335 55.300 -0.700 0.000 0.973 80 M CB 1.518 33.454 32.600 -1.107 0.000 1.623 80 M HN 0.473 nan 8.290 nan 0.000 0.434 81 N N 4.847 123.529 118.700 -0.029 0.000 2.800 81 N HA 0.514 5.251 4.740 -0.004 0.000 0.240 81 N C -1.665 173.892 175.510 0.078 0.000 1.096 81 N CA -0.315 52.741 53.050 0.010 0.000 0.877 81 N CB 1.488 39.977 38.487 0.005 0.000 1.138 81 N HN 0.374 nan 8.380 nan 0.000 0.509 82 L N 1.280 122.541 121.223 0.063 0.000 2.506 82 L HA 0.531 4.868 4.340 -0.004 0.000 0.257 82 L C -0.432 176.483 176.870 0.074 0.000 0.964 82 L CA -0.392 54.501 54.840 0.088 0.000 0.836 82 L CB 2.191 44.275 42.059 0.043 0.000 1.384 82 L HN 0.279 nan 8.230 nan 0.000 0.410 83 R N 0.604 121.159 120.500 0.091 0.000 2.888 83 R HA 0.694 5.031 4.340 -0.004 0.000 0.264 83 R C 0.666 177.019 176.300 0.088 0.000 1.045 83 R CA -0.110 56.034 56.100 0.073 0.000 0.962 83 R CB 1.445 31.779 30.300 0.057 0.000 1.210 83 R HN 0.681 nan 8.270 nan 0.000 0.479 84 A N 0.929 123.795 122.820 0.076 0.000 1.915 84 A HA -0.257 4.060 4.320 -0.004 0.000 0.220 84 A C 1.640 179.281 177.584 0.096 0.000 1.198 84 A CA 2.286 54.374 52.037 0.086 0.000 0.647 84 A CB -0.522 18.520 19.000 0.070 0.000 0.825 84 A HN 0.786 nan 8.150 nan 0.000 0.456 85 E N 0.012 120.262 120.200 0.084 0.000 2.333 85 E HA -0.212 4.136 4.350 -0.004 0.000 0.198 85 E C 0.455 177.125 176.600 0.117 0.000 1.007 85 E CA 1.345 57.795 56.400 0.083 0.000 0.845 85 E CB -0.381 29.353 29.700 0.057 0.000 0.766 85 E HN 0.620 nan 8.360 nan 0.000 0.507 86 D N 0.636 121.132 120.400 0.160 0.000 2.355 86 D HA 0.001 4.638 4.640 -0.004 0.000 0.218 86 D C 0.067 176.541 176.300 0.291 0.000 1.004 86 D CA 0.207 54.368 54.000 0.268 0.000 0.880 86 D CB 0.161 41.152 40.800 0.319 0.000 0.911 86 D HN -0.034 nan 8.370 nan 0.000 0.528 87 S N 0.668 116.483 115.700 0.193 0.000 2.515 87 S HA 0.420 4.887 4.470 -0.004 0.000 0.285 87 S C 0.270 174.963 174.600 0.155 0.000 1.265 87 S CA -0.253 58.054 58.200 0.178 0.000 1.079 87 S CB 0.870 64.154 63.200 0.139 0.000 0.877 87 S HN 0.345 nan 8.310 nan 0.000 0.493 88 A N 3.322 126.253 122.820 0.184 0.000 2.549 88 A HA 0.594 4.911 4.320 -0.004 0.000 0.291 88 A C -0.476 177.142 177.584 0.057 0.000 1.034 88 A CA -0.969 51.093 52.037 0.041 0.000 0.655 88 A CB 0.509 19.406 19.000 -0.171 0.000 1.299 88 A HN 0.484 nan 8.150 nan 0.000 0.427 89 T N 1.676 116.192 114.554 -0.063 0.000 2.794 89 T HA 0.506 4.854 4.350 -0.004 0.000 0.296 89 T C -1.072 173.465 174.700 -0.272 0.000 0.949 89 T CA 0.893 62.911 62.100 -0.136 0.000 1.101 89 T CB -0.307 68.405 68.868 -0.259 0.000 0.905 89 T HN 0.317 nan 8.240 nan 0.000 0.516 90 Y N 2.408 122.618 120.300 -0.150 0.000 2.331 90 Y HA 0.457 5.004 4.550 -0.005 0.000 0.338 90 Y C -0.348 175.590 175.900 0.063 0.000 0.992 90 Y CA -1.040 57.091 58.100 0.052 0.000 1.121 90 Y CB 0.815 39.331 38.460 0.094 0.000 1.184 90 Y HN 0.568 nan 8.280 nan 0.000 0.469 91 Y N 1.825 122.419 120.300 0.490 0.000 2.377 91 Y HA 0.508 5.055 4.550 -0.004 0.000 0.339 91 Y C 0.223 176.248 175.900 0.210 0.000 1.011 91 Y CA -1.472 56.860 58.100 0.387 0.000 1.093 91 Y CB 1.185 39.932 38.460 0.478 0.000 1.201 91 Y HN 0.696 nan 8.280 nan 0.000 0.455 92 c N 0.828 119.423 118.600 -0.008 0.000 2.405 92 c HA 0.985 5.553 4.570 -0.004 0.000 0.365 92 c C 0.118 174.047 174.090 -0.269 0.000 1.233 92 c CA -0.797 55.224 56.329 -0.513 0.000 2.230 92 c CB 0.030 42.004 42.510 -0.892 0.000 2.443 92 c HN 0.987 nan 8.230 nan 0.000 0.556 93 A N 2.689 125.257 122.820 -0.419 0.000 2.422 93 A HA 0.737 5.054 4.320 -0.004 0.000 0.302 93 A C -0.359 177.010 177.584 -0.359 0.000 1.041 93 A CA -0.629 51.065 52.037 -0.571 0.000 0.708 93 A CB 0.863 19.154 19.000 -1.182 0.000 1.257 93 A HN 1.010 nan 8.150 nan 0.000 0.414 94 R N 1.539 121.853 120.500 -0.309 0.000 2.442 94 R HA 0.230 4.568 4.340 -0.004 0.000 0.291 94 R C -0.671 175.519 176.300 -0.184 0.000 1.069 94 R CA 0.094 56.036 56.100 -0.264 0.000 1.022 94 R CB 0.455 30.453 30.300 -0.504 0.000 0.976 94 R HN 0.885 nan 8.270 nan 0.000 0.443 95 D N 0.811 121.196 120.400 -0.026 0.000 2.568 95 D HA 0.070 4.707 4.640 -0.004 0.000 0.219 95 D C -0.640 175.706 176.300 0.077 0.000 1.239 95 D CA -0.421 53.590 54.000 0.018 0.000 1.096 95 D CB 0.432 41.283 40.800 0.086 0.000 1.198 95 D HN 0.579 nan 8.370 nan 0.000 0.620 96 H N 0.153 119.067 119.070 -0.260 0.000 2.790 96 H HA 0.034 4.587 4.556 -0.004 0.000 0.358 96 H C -0.106 174.979 175.328 -0.404 0.000 1.103 96 H CA 0.389 56.135 56.048 -0.503 0.000 1.426 96 H CB 0.863 29.929 29.762 -1.160 0.000 1.424 96 H HN 0.337 nan 8.280 nan 0.000 0.599 97 D N 2.118 122.050 120.400 -0.781 0.000 2.479 97 D HA 0.125 4.762 4.640 -0.004 0.000 0.218 97 D C 1.325 177.163 176.300 -0.769 0.000 1.177 97 D CA 0.400 53.955 54.000 -0.742 0.000 0.830 97 D CB 0.454 40.827 40.800 -0.712 0.000 1.014 97 D HN 0.879 nan 8.370 nan 0.000 0.503 98 G N -0.110 107.803 108.800 -1.478 0.000 2.213 98 G HA2 -0.364 3.594 3.960 -0.004 0.000 0.236 98 G HA3 -0.364 3.594 3.960 -0.004 0.000 0.236 98 G C 0.503 174.723 174.900 -1.133 0.000 0.991 98 G CA 0.493 44.883 45.100 -1.183 0.000 0.629 98 G HN 0.415 nan 8.290 nan 0.000 0.517 99 Y N -2.191 117.817 120.300 -0.488 0.000 2.784 99 Y HA 0.524 5.071 4.550 -0.004 0.000 0.267 99 Y C 0.826 176.687 175.900 -0.065 0.000 1.117 99 Y CA 0.182 58.176 58.100 -0.177 0.000 1.231 99 Y CB 0.743 39.104 38.460 -0.164 0.000 1.441 99 Y HN 0.380 nan 8.280 nan 0.000 0.469 100 Y N -2.651 117.588 120.300 -0.102 0.000 2.683 100 Y HA -0.039 4.508 4.550 -0.004 0.000 0.349 100 Y C -1.687 174.188 175.900 -0.041 0.000 1.592 100 Y CA -1.463 56.635 58.100 -0.005 0.000 1.689 100 Y CB -1.211 37.169 38.460 -0.133 0.000 1.914 100 Y HN 0.090 nan 8.280 nan 0.000 0.477 101 W N 1.100 122.457 121.300 0.096 0.000 3.032 101 W HA 0.689 5.347 4.660 -0.004 0.000 0.335 101 W C 0.449 177.024 176.519 0.095 0.000 1.154 101 W CA -0.638 56.733 57.345 0.044 0.000 1.204 101 W CB 1.713 31.134 29.460 -0.064 0.000 1.416 101 W HN 0.797 nan 8.180 nan 0.000 0.521 102 G N 1.277 110.291 108.800 0.357 0.000 2.653 102 G HA2 0.220 4.177 3.960 -0.004 0.000 0.265 102 G HA3 0.220 4.177 3.960 -0.004 0.000 0.265 102 G C 0.741 175.881 174.900 0.401 0.000 1.237 102 G CA -0.264 45.016 45.100 0.299 0.000 0.946 102 G HN 0.522 nan 8.290 nan 0.000 0.522 103 Q N -0.284 119.684 119.800 0.279 0.000 2.378 103 Q HA 0.213 4.551 4.340 -0.004 0.000 0.205 103 Q C 0.882 177.045 176.000 0.271 0.000 0.954 103 Q CA 1.143 57.101 55.803 0.257 0.000 0.901 103 Q CB -0.462 28.360 28.738 0.140 0.000 0.981 103 Q HN 1.887 nan 8.270 nan 0.000 0.483 104 G N 0.157 109.076 108.800 0.200 0.000 2.692 104 G HA2 -0.147 3.810 3.960 -0.004 0.000 0.686 104 G HA3 -0.147 3.810 3.960 -0.004 0.000 0.686 104 G C -1.117 173.755 174.900 -0.047 0.000 1.243 104 G CA -0.140 44.879 45.100 -0.136 0.000 0.782 104 G HN 0.356 nan 8.290 nan 0.000 0.625 105 T N 0.603 115.142 114.554 -0.026 0.000 2.848 105 T HA 0.574 4.922 4.350 -0.004 0.000 0.285 105 T C -0.388 174.331 174.700 0.031 0.000 0.995 105 T CA -0.481 61.630 62.100 0.019 0.000 0.970 105 T CB 1.172 70.075 68.868 0.058 0.000 0.976 105 T HN 1.377 nan 8.240 nan 0.000 0.441 106 L N 6.672 127.895 121.223 0.000 0.000 2.265 106 L HA 0.657 4.995 4.340 -0.004 0.000 0.288 106 L C -0.784 176.097 176.870 0.018 0.000 1.058 106 L CA -0.076 54.774 54.840 0.016 0.000 0.809 106 L CB 0.920 42.962 42.059 -0.029 0.000 1.179 106 L HN 0.457 nan 8.230 nan 0.000 0.429 107 V N 4.429 124.397 119.914 0.090 0.000 2.398 107 V HA 0.534 4.651 4.120 -0.004 0.000 0.286 107 V C 0.035 176.168 176.094 0.065 0.000 1.026 107 V CA -0.436 61.886 62.300 0.037 0.000 0.868 107 V CB 1.714 33.521 31.823 -0.027 0.000 0.982 107 V HN 0.848 nan 8.190 nan 0.000 0.443 108 T N 4.353 118.921 114.554 0.023 0.000 2.809 108 T HA 0.505 4.852 4.350 -0.004 0.000 0.284 108 T C -0.476 174.274 174.700 0.083 0.000 0.992 108 T CA -0.376 61.755 62.100 0.051 0.000 0.957 108 T CB 1.563 70.411 68.868 -0.032 0.000 0.942 108 T HN 0.317 nan 8.240 nan 0.000 0.439 109 V N 3.277 123.262 119.914 0.118 0.000 2.328 109 V HA 0.771 4.888 4.120 -0.004 0.000 0.278 109 V C 0.066 176.248 176.094 0.146 0.000 1.021 109 V CA -0.367 62.000 62.300 0.111 0.000 0.838 109 V CB 0.972 32.853 31.823 0.096 0.000 0.999 109 V HN 0.929 nan 8.190 nan 0.000 0.447 110 S N 3.289 119.083 115.700 0.157 0.000 2.552 110 S HA 0.673 5.141 4.470 -0.004 0.000 0.272 110 S C 0.508 175.178 174.600 0.117 0.000 1.150 110 S CA 0.285 58.587 58.200 0.170 0.000 0.849 110 S CB 2.012 65.417 63.200 0.342 0.000 1.113 110 S HN 0.893 nan 8.310 nan 0.000 0.458 111 A N 1.826 124.678 122.820 0.054 0.000 2.218 111 A HA 0.680 4.998 4.320 -0.004 0.000 0.209 111 A C 1.135 178.720 177.584 0.001 0.000 1.168 111 A CA 0.747 52.799 52.037 0.025 0.000 0.804 111 A CB -0.781 18.220 19.000 0.001 0.000 0.834 111 A HN 1.366 nan 8.150 nan 0.000 0.482 112 A N 0.437 123.228 122.820 -0.049 0.000 2.466 112 A HA 0.393 4.710 4.320 -0.004 0.000 0.238 112 A C 0.453 178.049 177.584 0.019 0.000 1.074 112 A CA -0.032 51.904 52.037 -0.168 0.000 0.774 112 A CB 0.137 18.731 19.000 -0.677 0.000 1.015 112 A HN 0.450 nan 8.150 nan 0.000 0.498 113 K N 0.278 120.687 120.400 0.015 0.000 2.126 113 K HA 0.304 4.622 4.320 -0.004 0.000 0.257 113 K C -0.105 176.636 176.600 0.235 0.000 1.007 113 K CA -0.126 56.222 56.287 0.103 0.000 0.928 113 K CB 0.669 33.204 32.500 0.058 0.000 1.013 113 K HN 0.723 nan 8.250 nan 0.000 0.473 114 T N 1.890 116.579 114.554 0.225 0.000 2.870 114 T HA 0.098 4.445 4.350 -0.004 0.000 0.300 114 T C -0.276 174.571 174.700 0.246 0.000 0.989 114 T CA 0.149 62.416 62.100 0.279 0.000 1.139 114 T CB 0.505 69.484 68.868 0.185 0.000 0.920 114 T HN 0.393 nan 8.240 nan 0.000 0.537 115 T N 6.604 121.347 114.554 0.314 0.000 2.890 115 T HA 0.437 4.784 4.350 -0.004 0.000 0.295 115 T C -2.515 172.306 174.700 0.201 0.000 0.993 115 T CA -1.238 60.993 62.100 0.217 0.000 0.979 115 T CB 1.772 70.745 68.868 0.175 0.000 0.967 115 T HN 0.345 nan 8.240 nan 0.000 0.441 116 P HA 0.329 nan 4.420 nan 0.000 0.274 116 P C -2.740 174.547 177.300 -0.021 0.000 1.237 116 P CA -1.761 61.390 63.100 0.085 0.000 0.793 116 P CB -0.097 31.665 31.700 0.105 0.000 0.977 117 P HA 0.119 nan 4.420 nan 0.000 0.274 117 P C -0.394 176.838 177.300 -0.114 0.000 1.231 117 P CA -0.044 63.009 63.100 -0.080 0.000 0.790 117 P CB 0.488 32.059 31.700 -0.215 0.000 0.951 118 S N 0.444 116.048 115.700 -0.160 0.000 2.525 118 S HA 0.361 4.828 4.470 -0.004 0.000 0.278 118 S C -0.014 174.238 174.600 -0.581 0.000 1.234 118 S CA -0.564 57.408 58.200 -0.380 0.000 1.058 118 S CB 0.618 63.560 63.200 -0.430 0.000 0.983 118 S HN 0.201 nan 8.310 nan 0.000 0.495 119 V N 4.404 123.979 119.914 -0.564 0.000 2.409 119 V HA 0.439 4.556 4.120 -0.004 0.000 0.291 119 V C -1.406 174.457 176.094 -0.385 0.000 1.020 119 V CA -0.659 61.393 62.300 -0.412 0.000 0.848 119 V CB 0.544 32.238 31.823 -0.215 0.000 0.990 119 V HN 0.766 nan 8.190 nan 0.000 0.430 120 Y N 5.869 126.184 120.300 0.025 0.000 2.409 120 Y HA 0.600 5.152 4.550 0.003 0.000 0.343 120 Y C -2.242 173.688 175.900 0.050 0.000 0.973 120 Y CA -3.352 54.770 58.100 0.036 0.000 1.064 120 Y CB 1.929 40.413 38.460 0.041 0.000 1.207 120 Y HN 0.410 nan 8.280 nan 0.000 0.452 121 P HA 0.263 nan 4.420 nan 0.000 0.278 121 P C -0.964 176.431 177.300 0.159 0.000 1.238 121 P CA -0.207 62.997 63.100 0.174 0.000 0.794 121 P CB 1.449 33.245 31.700 0.159 0.000 0.955 122 L N 1.929 123.238 121.223 0.143 0.000 2.324 122 L HA 0.641 4.978 4.340 -0.004 0.000 0.274 122 L C 0.279 177.169 176.870 0.034 0.000 1.012 122 L CA -0.624 54.272 54.840 0.092 0.000 0.859 122 L CB 1.260 43.377 42.059 0.097 0.000 1.224 122 L HN 0.385 nan 8.230 nan 0.000 0.429 123 A N 4.480 127.327 122.820 0.046 0.000 2.374 123 A HA 0.938 5.256 4.320 -0.004 0.000 0.317 123 A C -2.576 175.041 177.584 0.055 0.000 1.094 123 A CA -1.548 50.510 52.037 0.035 0.000 0.765 123 A CB 1.048 20.147 19.000 0.165 0.000 1.268 123 A HN 0.402 nan 8.150 nan 0.000 0.438 124 P HA 0.310 nan 4.420 nan 0.000 0.268 124 P C 0.704 178.061 177.300 0.094 0.000 1.205 124 P CA 0.261 63.403 63.100 0.070 0.000 0.771 124 P CB 0.610 32.364 31.700 0.089 0.000 0.858 132 S N -0.115 115.600 115.700 0.025 0.000 2.368 132 S HA 0.053 4.520 4.470 -0.004 0.000 0.225 132 S C 0.669 175.284 174.600 0.026 0.000 1.030 132 S CA 1.347 59.561 58.200 0.023 0.000 0.999 132 S CB -0.031 63.178 63.200 0.016 0.000 0.844 132 S HN 0.459 nan 8.310 nan 0.000 0.459 133 M N 0.788 120.400 119.600 0.021 0.000 2.644 133 M HA 0.626 5.103 4.480 -0.004 0.000 0.316 133 M C -1.064 175.246 176.300 0.016 0.000 1.200 133 M CA -0.679 54.628 55.300 0.012 0.000 0.944 133 M CB 2.019 34.617 32.600 -0.003 0.000 1.691 133 M HN 0.003 nan 8.290 nan 0.000 0.471 134 V N 1.737 121.652 119.914 0.001 0.000 2.735 134 V HA 0.736 4.853 4.120 -0.004 0.000 0.310 134 V C -1.146 174.879 176.094 -0.116 0.000 1.061 134 V CA -0.231 62.056 62.300 -0.021 0.000 0.913 134 V CB 2.440 34.296 31.823 0.055 0.000 1.005 134 V HN 0.870 nan 8.190 nan 0.000 0.428 135 T N 7.968 122.446 114.554 -0.127 0.000 2.779 135 T HA 0.659 5.006 4.350 -0.004 0.000 0.280 135 T C -0.409 174.147 174.700 -0.241 0.000 0.987 135 T CA -0.171 61.827 62.100 -0.170 0.000 0.966 135 T CB 0.915 69.735 68.868 -0.079 0.000 0.933 135 T HN 0.538 nan 8.240 nan 0.000 0.442 136 L N 1.704 122.717 121.223 -0.351 0.000 2.271 136 L HA 0.989 5.327 4.340 -0.004 0.000 0.265 136 L C 0.651 177.395 176.870 -0.209 0.000 1.013 136 L CA -1.024 53.600 54.840 -0.360 0.000 0.820 136 L CB 2.014 43.722 42.059 -0.586 0.000 1.352 136 L HN 0.800 nan 8.230 nan 0.000 0.443 137 G N -0.939 107.876 108.800 0.026 0.000 2.600 137 G HA2 0.560 4.518 3.960 -0.004 0.000 0.293 137 G HA3 0.560 4.518 3.960 -0.004 0.000 0.293 137 G C -2.204 172.975 174.900 0.464 0.000 1.408 137 G CA -0.347 44.933 45.100 0.301 0.000 0.782 137 G HN 0.589 nan 8.290 nan 0.000 0.482 138 c N -0.447 118.418 118.600 0.441 0.000 2.563 138 c HA 0.732 5.299 4.570 -0.004 0.000 0.314 138 c C -0.508 173.689 174.090 0.178 0.000 1.199 138 c CA -0.594 55.860 56.329 0.208 0.000 1.564 138 c CB 0.997 43.502 42.510 -0.010 0.000 2.173 138 c HN 0.784 nan 8.230 nan 0.000 0.485 139 L N 3.917 125.231 121.223 0.153 0.000 2.287 139 L HA 0.723 5.060 4.340 -0.004 0.000 0.287 139 L C -0.678 176.232 176.870 0.067 0.000 1.022 139 L CA 0.154 55.086 54.840 0.152 0.000 0.814 139 L CB 1.217 43.407 42.059 0.218 0.000 1.217 139 L HN 0.511 nan 8.230 nan 0.000 0.420 140 V N 5.721 125.680 119.914 0.075 0.000 2.275 140 V HA 0.435 4.552 4.120 -0.004 0.000 0.272 140 V C -0.087 176.105 176.094 0.163 0.000 1.028 140 V CA -0.641 61.672 62.300 0.023 0.000 0.810 140 V CB 0.764 32.571 31.823 -0.027 0.000 1.043 140 V HN 0.773 nan 8.190 nan 0.000 0.453 141 K N 3.202 123.653 120.400 0.084 0.000 2.270 141 K HA 0.656 4.973 4.320 -0.004 0.000 0.255 141 K C 0.624 177.301 176.600 0.127 0.000 0.936 141 K CA 0.177 56.543 56.287 0.132 0.000 0.809 141 K CB 1.622 34.213 32.500 0.152 0.000 1.131 141 K HN 0.875 nan 8.250 nan 0.000 0.427 142 G N 3.534 112.391 108.800 0.096 0.000 2.326 142 G HA2 -0.261 3.696 3.960 -0.004 0.000 0.286 142 G HA3 -0.261 3.696 3.960 -0.004 0.000 0.286 142 G C -0.863 174.086 174.900 0.081 0.000 1.096 142 G CA 0.753 45.880 45.100 0.045 0.000 1.003 142 G HN 0.655 nan 8.290 nan 0.000 0.503 143 Y N -1.964 118.356 120.300 0.035 0.000 2.587 143 Y HA 0.898 5.444 4.550 -0.005 0.000 0.337 143 Y C -0.502 175.535 175.900 0.229 0.000 1.065 143 Y CA -3.115 54.966 58.100 -0.032 0.000 1.126 143 Y CB 1.577 39.809 38.460 -0.380 0.000 1.279 143 Y HN 0.470 nan 8.280 nan 0.000 0.489 144 F N 2.860 122.935 119.950 0.208 0.000 2.672 144 F HA 0.602 5.126 4.527 -0.005 0.000 0.311 144 F C -2.970 173.082 175.800 0.419 0.000 1.113 144 F CA -2.116 56.065 58.000 0.302 0.000 0.996 144 F CB 2.333 41.428 39.000 0.158 0.000 1.286 144 F HN 0.454 nan 8.300 nan 0.000 0.441 145 P HA 0.180 nan 4.420 nan 0.000 0.282 145 P C -0.873 176.363 177.300 -0.107 0.000 1.287 145 P CA -0.231 62.362 63.100 -0.846 0.000 0.792 145 P CB 0.954 32.258 31.700 -0.660 0.000 1.163 146 E N 0.367 120.377 120.200 -0.316 0.000 2.408 146 E HA 0.145 4.492 4.350 -0.004 0.000 0.259 146 E C -1.769 174.776 176.600 -0.092 0.000 1.110 146 E CA -0.776 55.525 56.400 -0.164 0.000 0.929 146 E CB -0.310 29.155 29.700 -0.392 0.000 0.971 146 E HN 0.440 nan 8.360 nan 0.000 0.438 147 P HA 0.301 nan 4.420 nan 0.000 0.292 147 P C -0.838 176.448 177.300 -0.024 0.000 1.304 147 P CA -0.559 62.521 63.100 -0.033 0.000 0.848 147 P CB 1.261 32.927 31.700 -0.057 0.000 1.260 148 V N -3.616 116.232 119.914 -0.110 0.000 3.001 148 V HA 0.878 4.996 4.120 -0.004 0.000 0.314 148 V C -0.348 175.674 176.094 -0.121 0.000 1.099 148 V CA -0.751 61.434 62.300 -0.191 0.000 0.989 148 V CB 1.219 32.758 31.823 -0.473 0.000 1.040 148 V HN 0.780 nan 8.190 nan 0.000 0.434 149 T N -0.064 114.420 114.554 -0.118 0.000 2.856 149 T HA 0.832 5.180 4.350 -0.004 0.000 0.283 149 T C -0.725 173.901 174.700 -0.122 0.000 1.008 149 T CA -0.706 61.339 62.100 -0.093 0.000 0.997 149 T CB 1.529 70.353 68.868 -0.074 0.000 0.992 149 T HN 1.028 nan 8.240 nan 0.000 0.454 150 V N 3.062 122.909 119.914 -0.111 0.000 2.577 150 V HA 0.753 4.871 4.120 -0.004 0.000 0.303 150 V C 0.350 176.345 176.094 -0.165 0.000 1.042 150 V CA -0.700 61.493 62.300 -0.178 0.000 0.872 150 V CB 1.612 33.340 31.823 -0.159 0.000 0.998 150 V HN 1.322 nan 8.190 nan 0.000 0.423 151 T N 0.060 114.464 114.554 -0.249 0.000 2.907 151 T HA 0.772 5.119 4.350 -0.004 0.000 0.290 151 T C -1.453 173.040 174.700 -0.345 0.000 1.066 151 T CA -0.738 61.266 62.100 -0.160 0.000 1.012 151 T CB 2.061 70.890 68.868 -0.066 0.000 1.184 151 T HN 0.458 nan 8.240 nan 0.000 0.522 152 W N 0.670 121.955 121.300 -0.025 0.000 2.683 152 W HA 0.541 5.197 4.660 -0.007 0.000 0.329 152 W C -0.197 176.315 176.519 -0.012 0.000 1.037 152 W CA -0.442 56.890 57.345 -0.022 0.000 1.232 152 W CB 1.096 30.535 29.460 -0.034 0.000 1.390 152 W HN 0.818 nan 8.180 nan 0.000 0.465 153 N N 1.993 120.815 118.700 0.203 0.000 2.705 153 N HA -0.235 4.502 4.740 -0.004 0.000 0.255 153 N C 0.164 175.718 175.510 0.074 0.000 1.008 153 N CA 1.633 54.760 53.050 0.128 0.000 0.742 153 N CB -1.598 36.975 38.487 0.142 0.000 0.906 153 N HN 0.521 nan 8.380 nan 0.000 0.541 154 S N -2.556 113.165 115.700 0.034 0.000 3.533 154 S HA -0.150 4.318 4.470 -0.004 0.000 0.347 154 S C 1.404 176.018 174.600 0.023 0.000 1.101 154 S CA 1.839 60.046 58.200 0.011 0.000 1.009 154 S CB -1.573 61.633 63.200 0.010 0.000 0.916 154 S HN 1.646 nan 8.310 nan 0.000 0.496 155 G N -0.432 108.394 108.800 0.045 0.000 2.176 155 G HA2 -0.345 3.612 3.960 -0.004 0.000 0.253 155 G HA3 -0.345 3.612 3.960 -0.004 0.000 0.253 155 G C 0.947 175.879 174.900 0.053 0.000 0.979 155 G CA 0.904 46.033 45.100 0.049 0.000 0.641 155 G HN 1.625 nan 8.290 nan 0.000 0.530 156 S N -0.587 115.147 115.700 0.058 0.000 2.428 156 S HA 0.297 4.765 4.470 -0.004 0.000 0.230 156 S C 1.118 175.748 174.600 0.051 0.000 1.014 156 S CA 0.611 58.841 58.200 0.049 0.000 0.957 156 S CB 0.045 63.272 63.200 0.046 0.000 0.784 156 S HN 0.549 nan 8.310 nan 0.000 0.499 157 L N 2.796 124.067 121.223 0.080 0.000 2.259 157 L HA 0.389 4.726 4.340 -0.004 0.000 0.288 157 L C 0.785 177.690 176.870 0.059 0.000 1.051 157 L CA -0.298 54.576 54.840 0.056 0.000 0.824 157 L CB 1.277 43.377 42.059 0.069 0.000 1.206 157 L HN 0.416 nan 8.230 nan 0.000 0.429 158 S N -0.465 115.239 115.700 0.007 0.000 2.818 158 S HA 0.036 4.504 4.470 -0.004 0.000 0.251 158 S C 0.817 175.381 174.600 -0.060 0.000 1.083 158 S CA -0.259 57.939 58.200 -0.002 0.000 0.871 158 S CB 0.408 63.612 63.200 0.006 0.000 0.831 158 S HN 0.437 nan 8.310 nan 0.000 0.470 159 S N 1.175 116.835 115.700 -0.066 0.000 2.560 159 S HA 0.443 4.910 4.470 -0.004 0.000 0.284 159 S C 1.350 175.856 174.600 -0.157 0.000 1.327 159 S CA 0.816 58.960 58.200 -0.094 0.000 1.055 159 S CB -0.156 63.006 63.200 -0.064 0.000 0.868 159 S HN 1.667 nan 8.310 nan 0.000 0.506 160 G N 2.441 111.117 108.800 -0.206 0.000 2.168 160 G HA2 -0.205 3.753 3.960 -0.004 0.000 0.257 160 G HA3 -0.205 3.753 3.960 -0.004 0.000 0.257 160 G C -0.004 174.640 174.900 -0.426 0.000 0.997 160 G CA 0.291 45.223 45.100 -0.280 0.000 0.708 160 G HN 0.950 nan 8.290 nan 0.000 0.520 161 V N 1.982 121.631 119.914 -0.441 0.000 2.427 161 V HA 0.605 4.723 4.120 -0.004 0.000 0.286 161 V C -0.054 175.701 176.094 -0.565 0.000 1.034 161 V CA -0.894 61.160 62.300 -0.409 0.000 0.893 161 V CB 1.623 33.354 31.823 -0.153 0.000 0.982 161 V HN 0.360 nan 8.190 nan 0.000 0.452 162 H N 2.045 121.023 119.070 -0.153 0.000 2.658 162 H HA 0.454 5.007 4.556 -0.005 0.000 0.337 162 H C -0.549 174.565 175.328 -0.357 0.000 1.009 162 H CA -0.462 55.398 56.048 -0.313 0.000 1.231 162 H CB 2.095 31.562 29.762 -0.491 0.000 1.508 162 H HN 0.523 nan 8.280 nan 0.000 0.517 163 T N 4.594 119.036 114.554 -0.187 0.000 2.770 163 T HA 0.310 4.657 4.350 -0.004 0.000 0.283 163 T C 0.077 174.667 174.700 -0.183 0.000 0.988 163 T CA -0.558 61.490 62.100 -0.085 0.000 0.957 163 T CB 0.131 69.025 68.868 0.043 0.000 0.930 163 T HN 0.190 nan 8.240 nan 0.000 0.443 164 F N 4.205 124.229 119.950 0.123 0.000 2.420 164 F HA 0.353 4.880 4.527 0.001 0.000 0.352 164 F C -1.772 174.085 175.800 0.096 0.000 1.108 164 F CA -2.477 55.581 58.000 0.097 0.000 1.162 164 F CB 0.160 39.214 39.000 0.089 0.000 1.118 164 F HN 0.319 nan 8.300 nan 0.000 0.510 165 P HA 0.016 nan 4.420 nan 0.000 0.265 165 P C -0.615 176.802 177.300 0.194 0.000 1.187 165 P CA -0.065 63.133 63.100 0.163 0.000 0.766 165 P CB 0.485 32.263 31.700 0.131 0.000 0.820 166 A N 3.075 126.003 122.820 0.181 0.000 2.498 166 A HA 0.310 4.627 4.320 -0.004 0.000 0.239 166 A C -0.131 177.611 177.584 0.265 0.000 1.068 166 A CA 0.097 52.273 52.037 0.233 0.000 0.766 166 A CB -0.077 19.038 19.000 0.191 0.000 1.003 166 A HN 0.379 nan 8.150 nan 0.000 0.497 167 V N 3.452 123.516 119.914 0.251 0.000 2.495 167 V HA 0.347 4.464 4.120 -0.004 0.000 0.298 167 V C -0.272 175.865 176.094 0.071 0.000 1.031 167 V CA -0.573 61.832 62.300 0.174 0.000 0.871 167 V CB 1.423 33.302 31.823 0.094 0.000 0.988 167 V HN 0.829 nan 8.190 nan 0.000 0.432 168 L N 5.073 126.253 121.223 -0.072 0.000 2.290 168 L HA 0.519 4.857 4.340 -0.004 0.000 0.284 168 L C -0.172 176.576 176.870 -0.203 0.000 1.078 168 L CA 0.817 55.418 54.840 -0.398 0.000 0.815 168 L CB 0.750 42.481 42.059 -0.547 0.000 1.162 168 L HN 0.739 nan 8.230 nan 0.000 0.435 169 Q N 2.942 122.621 119.800 -0.203 0.000 2.289 169 Q HA 0.308 4.646 4.340 -0.004 0.000 0.270 169 Q C -0.149 175.771 176.000 -0.132 0.000 1.038 169 Q CA -0.345 55.384 55.803 -0.124 0.000 0.812 169 Q CB 1.994 30.689 28.738 -0.072 0.000 1.300 169 Q HN 0.803 nan 8.270 nan 0.000 0.427 170 S N 1.285 116.919 115.700 -0.109 0.000 3.268 170 S HA -0.251 4.217 4.470 -0.004 0.000 0.347 170 S C -0.060 174.449 174.600 -0.150 0.000 0.925 170 S CA 1.160 59.294 58.200 -0.110 0.000 1.286 170 S CB -1.207 61.947 63.200 -0.077 0.000 0.890 170 S HN 1.015 nan 8.310 nan 0.000 0.495 171 D N -1.372 118.905 120.400 -0.205 0.000 3.028 171 D HA -0.150 4.487 4.640 -0.004 0.000 0.207 171 D C -0.234 175.879 176.300 -0.313 0.000 1.100 171 D CA 1.856 55.681 54.000 -0.291 0.000 0.995 171 D CB -1.068 39.559 40.800 -0.288 0.000 1.108 171 D HN 0.808 nan 8.370 nan 0.000 0.421 172 L N -0.340 120.732 121.223 -0.251 0.000 2.388 172 L HA 0.538 4.876 4.340 -0.004 0.000 0.264 172 L C -0.345 176.330 176.870 -0.325 0.000 0.998 172 L CA -1.093 53.637 54.840 -0.183 0.000 0.817 172 L CB 1.474 43.475 42.059 -0.096 0.000 1.338 172 L HN -0.178 nan 8.230 nan 0.000 0.414 173 Y N 0.056 120.154 120.300 -0.336 0.000 2.376 173 Y HA 0.532 5.080 4.550 -0.005 0.000 0.325 173 Y C 0.317 175.914 175.900 -0.506 0.000 1.199 173 Y CA -0.242 57.549 58.100 -0.514 0.000 1.206 173 Y CB 2.029 39.944 38.460 -0.909 0.000 1.229 173 Y HN 0.365 nan 8.280 nan 0.000 0.480 174 T N 4.474 119.024 114.554 -0.007 0.000 2.916 174 T HA 0.598 4.946 4.350 -0.004 0.000 0.298 174 T C -1.503 173.333 174.700 0.225 0.000 1.031 174 T CA -0.670 61.508 62.100 0.131 0.000 0.993 174 T CB 1.139 70.061 68.868 0.091 0.000 1.045 174 T HN 0.458 nan 8.240 nan 0.000 0.454 175 L N 0.794 122.200 121.223 0.304 0.000 2.341 175 L HA 1.050 5.387 4.340 -0.004 0.000 0.254 175 L C -0.519 176.490 176.870 0.231 0.000 1.040 175 L CA -1.008 53.993 54.840 0.268 0.000 0.837 175 L CB 1.613 43.846 42.059 0.290 0.000 1.425 175 L HN 0.682 nan 8.230 nan 0.000 0.414 176 S N -0.214 115.653 115.700 0.280 0.000 2.627 176 S HA 0.898 5.366 4.470 -0.004 0.000 0.283 176 S C -0.762 174.115 174.600 0.462 0.000 1.127 176 S CA -0.437 57.944 58.200 0.301 0.000 0.863 176 S CB 1.419 64.743 63.200 0.206 0.000 1.121 176 S HN 1.135 nan 8.310 nan 0.000 0.479 177 S N 0.735 116.699 115.700 0.440 0.000 2.547 177 S HA 0.764 5.231 4.470 -0.004 0.000 0.281 177 S C -0.829 174.083 174.600 0.520 0.000 1.118 177 S CA -0.448 58.040 58.200 0.479 0.000 0.947 177 S CB 1.280 64.763 63.200 0.472 0.000 1.053 177 S HN 1.353 nan 8.310 nan 0.000 0.482 178 S N 2.684 118.610 115.700 0.376 0.000 2.537 178 S HA 0.855 5.323 4.470 -0.004 0.000 0.301 178 S C -0.833 173.621 174.600 -0.244 0.000 1.092 178 S CA -0.719 57.562 58.200 0.134 0.000 1.048 178 S CB 1.614 64.971 63.200 0.262 0.000 1.053 178 S HN 0.933 nan 8.310 nan 0.000 0.501 179 V N 1.878 121.442 119.914 -0.582 0.000 2.686 179 V HA 0.707 4.825 4.120 -0.004 0.000 0.306 179 V C -1.042 174.757 176.094 -0.492 0.000 1.065 179 V CA -0.112 61.724 62.300 -0.772 0.000 0.894 179 V CB 2.227 33.134 31.823 -1.525 0.000 1.004 179 V HN 1.133 nan 8.190 nan 0.000 0.424 180 T N 6.264 120.615 114.554 -0.339 0.000 2.792 180 T HA 0.705 5.053 4.350 -0.004 0.000 0.280 180 T C -0.554 174.037 174.700 -0.182 0.000 0.990 180 T CA -0.280 61.691 62.100 -0.216 0.000 0.960 180 T CB 1.322 70.118 68.868 -0.121 0.000 0.939 180 T HN 1.132 nan 8.240 nan 0.000 0.439 181 V N 1.484 121.313 119.914 -0.142 0.000 3.130 181 V HA 0.814 4.931 4.120 -0.004 0.000 0.310 181 V C -3.136 172.947 176.094 -0.019 0.000 1.158 181 V CA -3.439 58.815 62.300 -0.078 0.000 1.029 181 V CB 1.793 33.577 31.823 -0.066 0.000 1.057 181 V HN 0.465 nan 8.190 nan 0.000 0.436 182 P HA 0.184 nan 4.420 nan 0.000 0.267 182 P C 0.950 178.294 177.300 0.072 0.000 1.205 182 P CA 0.471 63.590 63.100 0.031 0.000 0.765 182 P CB 0.944 32.660 31.700 0.027 0.000 0.828 183 S N 1.273 117.021 115.700 0.079 0.000 2.474 183 S HA -0.148 4.320 4.470 -0.004 0.000 0.235 183 S C 1.692 176.355 174.600 0.105 0.000 0.997 183 S CA 1.241 59.517 58.200 0.126 0.000 0.949 183 S CB -1.199 62.064 63.200 0.105 0.000 0.766 183 S HN 0.501 nan 8.310 nan 0.000 0.517 184 S N 1.634 117.374 115.700 0.067 0.000 2.515 184 S HA -0.072 4.395 4.470 -0.004 0.000 0.231 184 S C 1.764 176.393 174.600 0.049 0.000 0.987 184 S CA 1.048 59.273 58.200 0.043 0.000 0.936 184 S CB -0.989 62.229 63.200 0.029 0.000 0.766 184 S HN 0.822 nan 8.310 nan 0.000 0.528 185 T N -4.148 110.457 114.554 0.086 0.000 3.014 185 T HA 0.239 4.587 4.350 -0.004 0.000 0.250 185 T C -0.195 174.609 174.700 0.174 0.000 1.060 185 T CA -0.555 61.605 62.100 0.100 0.000 1.040 185 T CB -0.275 68.647 68.868 0.091 0.000 0.971 185 T HN 0.562 nan 8.240 nan 0.000 0.497 186 W N 2.591 123.891 121.300 -0.000 0.000 2.883 186 W HA 0.562 5.218 4.660 -0.007 0.000 0.335 186 W C -2.568 173.955 176.519 0.008 0.000 1.083 186 W CA -2.399 54.950 57.345 0.006 0.000 1.233 186 W CB 2.256 31.717 29.460 0.001 0.000 1.412 186 W HN -0.212 nan 8.180 nan 0.000 0.490 187 P HA -0.018 nan 4.420 nan 0.000 0.257 187 P C 1.086 178.104 177.300 -0.470 0.000 1.325 187 P CA 0.796 63.106 63.100 -1.317 0.000 0.850 187 P CB 0.167 31.018 31.700 -1.415 0.000 1.324 188 S N -1.244 114.319 115.700 -0.228 0.000 2.382 188 S HA -0.068 4.400 4.470 -0.004 0.000 0.228 188 S C 0.906 175.479 174.600 -0.045 0.000 1.027 188 S CA 0.666 58.800 58.200 -0.109 0.000 0.991 188 S CB -0.528 62.637 63.200 -0.058 0.000 0.823 188 S HN 0.101 nan 8.310 nan 0.000 0.469 189 E N 1.123 121.329 120.200 0.010 0.000 2.212 189 E HA 0.367 4.715 4.350 -0.004 0.000 0.270 189 E C -0.610 176.070 176.600 0.133 0.000 0.956 189 E CA -0.370 56.070 56.400 0.066 0.000 0.825 189 E CB 1.405 31.160 29.700 0.090 0.000 1.167 189 E HN 0.165 nan 8.360 nan 0.000 0.400 190 T N 0.632 115.268 114.554 0.138 0.000 2.884 190 T HA 0.288 4.635 4.350 -0.004 0.000 0.298 190 T C -0.513 174.347 174.700 0.267 0.000 0.998 190 T CA -0.382 61.839 62.100 0.201 0.000 1.124 190 T CB 0.206 69.156 68.868 0.135 0.000 0.931 190 T HN 0.126 nan 8.240 nan 0.000 0.531 191 V N 5.436 125.568 119.914 0.364 0.000 2.487 191 V HA 0.541 4.659 4.120 -0.004 0.000 0.298 191 V C 0.056 176.341 176.094 0.319 0.000 1.028 191 V CA -0.717 61.765 62.300 0.304 0.000 0.860 191 V CB 2.083 34.005 31.823 0.166 0.000 0.991 191 V HN 1.041 nan 8.190 nan 0.000 0.427 192 T N 3.428 118.162 114.554 0.300 0.000 2.881 192 T HA 0.387 4.735 4.350 -0.004 0.000 0.290 192 T C -0.296 174.391 174.700 -0.022 0.000 1.000 192 T CA -0.452 61.741 62.100 0.155 0.000 0.978 192 T CB 1.308 70.225 68.868 0.082 0.000 0.997 192 T HN 0.968 nan 8.240 nan 0.000 0.443 193 c N 3.402 121.773 118.600 -0.382 0.000 2.350 193 c HA 0.707 5.275 4.570 -0.004 0.000 0.348 193 c C -0.069 173.734 174.090 -0.479 0.000 1.260 193 c CA -1.118 54.649 56.329 -0.937 0.000 1.966 193 c CB -0.345 41.267 42.510 -1.495 0.000 2.380 193 c HN 0.777 nan 8.230 nan 0.000 0.535 194 N N 2.787 121.224 118.700 -0.437 0.000 2.446 194 N HA 0.525 5.262 4.740 -0.004 0.000 0.265 194 N C -1.165 174.193 175.510 -0.253 0.000 0.975 194 N CA -0.256 52.641 53.050 -0.255 0.000 0.928 194 N CB 1.993 40.381 38.487 -0.166 0.000 1.160 194 N HN 0.644 nan 8.380 nan 0.000 0.495 195 V N 0.923 120.714 119.914 -0.206 0.000 2.540 195 V HA 0.764 4.881 4.120 -0.004 0.000 0.302 195 V C -0.237 175.773 176.094 -0.140 0.000 1.035 195 V CA -0.814 61.371 62.300 -0.191 0.000 0.873 195 V CB 1.544 33.242 31.823 -0.207 0.000 0.992 195 V HN 0.796 nan 8.190 nan 0.000 0.428 196 A N 2.867 125.610 122.820 -0.127 0.000 2.371 196 A HA 0.782 5.099 4.320 -0.004 0.000 0.311 196 A C -1.182 176.360 177.584 -0.071 0.000 1.068 196 A CA -0.512 51.471 52.037 -0.089 0.000 0.744 196 A CB 1.136 20.087 19.000 -0.082 0.000 1.239 196 A HN 1.030 nan 8.150 nan 0.000 0.435 197 H N 3.953 122.923 119.070 -0.165 0.000 2.791 197 H HA 0.452 5.006 4.556 -0.003 0.000 0.272 197 H C -2.283 172.982 175.328 -0.105 0.000 1.188 197 H CA -2.090 53.852 56.048 -0.178 0.000 1.436 197 H CB 1.484 31.126 29.762 -0.199 0.000 1.467 197 H HN 0.308 nan 8.280 nan 0.000 0.500 198 P HA -0.169 nan 4.420 nan 0.000 0.216 198 P C 1.307 178.419 177.300 -0.312 0.000 1.150 198 P CA 1.742 64.701 63.100 -0.236 0.000 0.837 198 P CB 0.152 31.749 31.700 -0.172 0.000 0.786 199 A N 0.414 122.911 122.820 -0.538 0.000 1.972 199 A HA -0.149 4.168 4.320 -0.004 0.000 0.219 199 A C 2.154 179.593 177.584 -0.241 0.000 1.169 199 A CA 2.264 54.075 52.037 -0.377 0.000 0.635 199 A CB -1.302 17.488 19.000 -0.350 0.000 0.810 199 A HN 0.393 nan 8.150 nan 0.000 0.446 200 S N -2.268 113.271 115.700 -0.269 0.000 2.554 200 S HA 0.285 4.752 4.470 -0.004 0.000 0.226 200 S C 0.570 175.155 174.600 -0.026 0.000 0.980 200 S CA 0.715 58.902 58.200 -0.022 0.000 0.939 200 S CB -0.252 63.058 63.200 0.183 0.000 0.832 200 S HN 0.701 nan 8.310 nan 0.000 0.486 201 S N 1.054 116.705 115.700 -0.082 0.000 3.533 201 S HA -0.149 4.319 4.470 -0.004 0.000 0.347 201 S C 0.287 174.871 174.600 -0.027 0.000 1.101 201 S CA 1.055 59.222 58.200 -0.056 0.000 1.009 201 S CB -2.399 60.777 63.200 -0.040 0.000 0.916 201 S HN 0.777 nan 8.310 nan 0.000 0.496 202 T N 2.437 116.989 114.554 -0.003 0.000 2.884 202 T HA 0.361 4.709 4.350 -0.004 0.000 0.298 202 T C 0.290 174.977 174.700 -0.023 0.000 0.998 202 T CA 0.112 62.217 62.100 0.008 0.000 1.124 202 T CB 0.642 69.539 68.868 0.049 0.000 0.931 202 T HN 0.252 nan 8.240 nan 0.000 0.531 203 K N 2.272 122.653 120.400 -0.032 0.000 2.507 203 K HA 0.645 4.963 4.320 -0.004 0.000 0.252 203 K C -1.451 175.118 176.600 -0.052 0.000 0.943 203 K CA -0.703 55.556 56.287 -0.048 0.000 0.808 203 K CB 2.256 34.731 32.500 -0.042 0.000 1.142 203 K HN 0.274 nan 8.250 nan 0.000 0.426 204 V N 2.623 122.493 119.914 -0.073 0.000 2.638 204 V HA 0.309 4.426 4.120 -0.004 0.000 0.306 204 V C -1.121 174.919 176.094 -0.091 0.000 1.052 204 V CA -0.946 61.308 62.300 -0.077 0.000 0.885 204 V CB 2.128 33.892 31.823 -0.098 0.000 0.999 204 V HN 0.723 nan 8.190 nan 0.000 0.424 205 D N 3.565 123.925 120.400 -0.068 0.000 2.308 205 D HA 0.482 5.120 4.640 -0.004 0.000 0.242 205 D C -0.530 175.740 176.300 -0.050 0.000 1.059 205 D CA -0.584 53.374 54.000 -0.070 0.000 0.830 205 D CB 2.541 43.316 40.800 -0.041 0.000 1.161 205 D HN 0.369 nan 8.370 nan 0.000 0.494 206 K N 1.911 122.271 120.400 -0.066 0.000 2.507 206 K HA 0.189 4.507 4.320 -0.004 0.000 0.253 206 K C -0.618 175.999 176.600 0.028 0.000 0.969 206 K CA -0.718 55.559 56.287 -0.017 0.000 0.908 206 K CB 1.027 33.509 32.500 -0.031 0.000 1.127 206 K HN 0.140 nan 8.250 nan 0.000 0.437 207 K N 5.041 125.485 120.400 0.073 0.000 2.350 207 K HA 0.181 4.498 4.320 -0.004 0.000 0.279 207 K C -0.317 176.395 176.600 0.186 0.000 1.027 207 K CA -0.474 55.894 56.287 0.135 0.000 0.969 207 K CB 0.492 33.067 32.500 0.125 0.000 0.954 207 K HN 0.532 nan 8.250 nan 0.000 0.474 208 I N 5.635 126.366 120.570 0.268 0.000 2.291 208 I HA 0.094 4.262 4.170 -0.004 0.000 0.292 208 I C 0.022 176.438 176.117 0.498 0.000 1.064 208 I CA -0.363 61.122 61.300 0.308 0.000 1.269 208 I CB 0.524 38.633 38.000 0.181 0.000 1.418 208 I HN 0.339 nan 8.210 nan 0.000 0.485 209 V N 9.901 130.037 119.914 0.370 0.000 2.472 209 V HA 0.518 4.635 4.120 -0.004 0.000 0.290 209 V C -1.882 174.421 176.094 0.348 0.000 1.037 209 V CA -1.745 60.736 62.300 0.302 0.000 0.908 209 V CB 1.909 33.828 31.823 0.160 0.000 0.985 209 V HN 0.579 nan 8.190 nan 0.000 0.454 210 P HA 0.234 nan 4.420 nan 0.000 0.271 210 P C -0.615 176.753 177.300 0.113 0.000 1.216 210 P CA -0.113 63.085 63.100 0.162 0.000 0.771 210 P CB 0.565 32.150 31.700 -0.191 0.000 0.864 211 R N 0.000 120.581 120.500 0.134 0.000 2.786 211 R HA 0.000 4.337 4.340 -0.004 0.000 0.208 211 R CA 0.000 56.150 56.100 0.084 0.000 0.921 211 R CB 0.000 30.350 30.300 0.084 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535