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 1xvq_1_A DATA FIRST_RESID 2 DATA SEQUENCE AQITLRGNAI NTVGELPAVG SPAPAFTLTG GDLGVISSDQ FRGKSVLLNI DATA SEQUENCE FPSVDTPVCA TSVRTFDERA AASGATVLXV SKDLPFAQKR FCXXXXXXNV DATA SEQUENCE MPASAFRDSF GEDYGVTIAD GPMAGLLARA IVVIGADGNV AYTELVPEIA DATA SEQUENCE QEPNYEAALA ALGATS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.586 177.584 0.003 0.000 1.274 2 A CA 0.000 52.039 52.037 0.004 0.000 0.836 2 A CB 0.000 19.002 19.000 0.004 0.000 0.831 3 Q N 0.959 120.761 119.800 0.004 0.000 2.235 3 Q HA 0.600 4.941 4.340 0.001 0.000 0.256 3 Q C -0.558 175.444 176.000 0.004 0.000 0.951 3 Q CA -0.588 55.217 55.803 0.003 0.000 0.890 3 Q CB 2.043 30.783 28.738 0.003 0.000 1.279 3 Q HN 0.667 nan 8.270 nan 0.000 0.444 4 I N 1.205 121.777 120.570 0.004 0.000 2.519 4 I HA 0.075 4.246 4.170 0.001 0.000 0.287 4 I C 0.228 176.347 176.117 0.004 0.000 1.047 4 I CA -0.083 61.220 61.300 0.004 0.000 1.381 4 I CB 1.192 39.195 38.000 0.004 0.000 1.417 4 I HN 0.453 nan 8.210 nan 0.000 0.540 5 T N 7.625 122.182 114.554 0.005 0.000 2.875 5 T HA 0.361 4.711 4.350 0.001 0.000 0.307 5 T C 0.279 174.982 174.700 0.005 0.000 1.013 5 T CA -0.414 61.689 62.100 0.005 0.000 0.970 5 T CB -0.299 68.572 68.868 0.006 0.000 0.986 5 T HN 0.251 nan 8.240 nan 0.000 0.536 6 L N 2.649 123.874 121.223 0.004 0.000 2.473 6 L HA 0.365 4.706 4.340 0.001 0.000 0.268 6 L C 1.107 177.980 176.870 0.004 0.000 1.215 6 L CA -0.449 54.393 54.840 0.004 0.000 0.823 6 L CB 0.390 42.451 42.059 0.003 0.000 1.099 6 L HN 0.385 nan 8.230 nan 0.000 0.483 7 R N 0.664 121.166 120.500 0.004 0.000 2.229 7 R HA 0.356 4.697 4.340 0.001 0.000 0.332 7 R C -0.068 176.233 176.300 0.002 0.000 0.989 7 R CA -0.403 55.700 56.100 0.004 0.000 0.842 7 R CB 1.073 31.377 30.300 0.006 0.000 1.119 7 R HN 0.784 nan 8.270 nan 0.000 0.456 8 G N 2.087 110.887 108.800 0.001 0.000 2.544 8 G HA2 -0.115 3.846 3.960 0.001 0.000 0.242 8 G HA3 -0.115 3.846 3.960 0.001 0.000 0.242 8 G C 0.429 175.327 174.900 -0.003 0.000 1.247 8 G CA -0.523 44.576 45.100 -0.001 0.000 0.840 8 G HN 0.871 nan 8.290 nan 0.000 0.578 9 N N 0.663 119.361 118.700 -0.004 0.000 2.171 9 N HA -0.050 4.691 4.740 0.001 0.000 0.184 9 N C 1.346 176.850 175.510 -0.009 0.000 1.021 9 N CA 0.643 53.689 53.050 -0.006 0.000 0.854 9 N CB -0.013 38.470 38.487 -0.006 0.000 0.994 9 N HN 0.564 nan 8.380 nan 0.000 0.426 10 A N 1.492 124.306 122.820 -0.010 0.000 2.401 10 A HA 0.343 4.663 4.320 0.001 0.000 0.259 10 A C 0.015 177.591 177.584 -0.013 0.000 1.103 10 A CA -0.283 51.745 52.037 -0.013 0.000 0.789 10 A CB 0.318 19.311 19.000 -0.013 0.000 1.035 10 A HN 0.220 nan 8.150 nan 0.000 0.491 11 I N 2.687 123.246 120.570 -0.017 0.000 2.371 11 I HA 0.149 4.320 4.170 0.001 0.000 0.290 11 I C 0.460 176.567 176.117 -0.017 0.000 1.028 11 I CA 0.233 61.523 61.300 -0.017 0.000 1.345 11 I CB 0.526 38.512 38.000 -0.023 0.000 1.407 11 I HN 0.790 nan 8.210 nan 0.000 0.501 12 N N 4.976 123.669 118.700 -0.012 0.000 2.531 12 N HA 0.311 5.052 4.740 0.001 0.000 0.268 12 N C -0.375 175.129 175.510 -0.010 0.000 1.023 12 N CA -0.279 52.764 53.050 -0.012 0.000 0.896 12 N CB 1.333 39.814 38.487 -0.010 0.000 1.233 12 N HN 0.713 nan 8.380 nan 0.000 0.512 13 T N -1.003 113.543 114.554 -0.014 0.000 2.897 13 T HA 0.190 4.541 4.350 0.001 0.000 0.278 13 T C 1.739 176.431 174.700 -0.012 0.000 0.981 13 T CA -0.685 61.408 62.100 -0.010 0.000 0.973 13 T CB 1.180 70.040 68.868 -0.013 0.000 1.092 13 T HN 0.177 nan 8.240 nan 0.000 0.543 14 V N -2.038 117.870 119.914 -0.009 0.000 3.141 14 V HA 0.487 4.607 4.120 0.001 0.000 0.265 14 V C 0.928 177.010 176.094 -0.021 0.000 1.126 14 V CA 1.118 63.411 62.300 -0.011 0.000 1.141 14 V CB -1.447 30.373 31.823 -0.005 0.000 0.743 14 V HN 1.292 nan 8.190 nan 0.000 0.492 15 G N -0.760 108.023 108.800 -0.028 0.000 2.570 15 G HA2 0.482 4.442 3.960 0.001 0.000 0.310 15 G HA3 0.482 4.442 3.960 0.001 0.000 0.310 15 G C -1.698 173.173 174.900 -0.048 0.000 1.266 15 G CA -0.669 44.407 45.100 -0.040 0.000 0.825 15 G HN 0.102 nan 8.290 nan 0.000 0.483 16 E N 0.614 120.777 120.200 -0.061 0.000 2.204 16 E HA 0.397 4.748 4.350 0.001 0.000 0.276 16 E C -0.035 176.511 176.600 -0.090 0.000 0.974 16 E CA -0.672 55.686 56.400 -0.069 0.000 0.815 16 E CB 2.132 31.791 29.700 -0.069 0.000 1.119 16 E HN 0.194 nan 8.360 nan 0.000 0.393 17 L N 3.433 124.605 121.223 -0.084 0.000 2.473 17 L HA 0.152 4.493 4.340 0.001 0.000 0.268 17 L C -1.697 175.097 176.870 -0.127 0.000 1.215 17 L CA -1.057 53.728 54.840 -0.092 0.000 0.823 17 L CB -0.503 41.512 42.059 -0.073 0.000 1.099 17 L HN 0.233 nan 8.230 nan 0.000 0.483 18 P HA 0.116 nan 4.420 nan 0.000 0.271 18 P C -0.743 176.491 177.300 -0.109 0.000 1.216 18 P CA -0.484 62.504 63.100 -0.187 0.000 0.776 18 P CB 0.694 32.217 31.700 -0.294 0.000 0.881 19 A N 3.577 126.342 122.820 -0.091 0.000 2.511 19 A HA 0.169 4.490 4.320 0.001 0.000 0.242 19 A C 0.454 178.013 177.584 -0.042 0.000 1.069 19 A CA -0.356 51.643 52.037 -0.063 0.000 0.763 19 A CB -0.225 18.743 19.000 -0.053 0.000 1.001 19 A HN 0.428 nan 8.150 nan 0.000 0.498 20 V N 2.708 122.601 119.914 -0.034 0.000 2.585 20 V HA 0.424 4.544 4.120 0.001 0.000 0.296 20 V C 1.583 177.678 176.094 0.002 0.000 1.035 20 V CA 1.844 64.140 62.300 -0.007 0.000 1.084 20 V CB 0.277 32.096 31.823 -0.007 0.000 0.953 20 V HN 1.887 nan 8.190 nan 0.000 0.483 21 G N 3.896 112.707 108.800 0.017 0.000 2.232 21 G HA2 -0.220 3.741 3.960 0.001 0.000 0.226 21 G HA3 -0.220 3.741 3.960 0.001 0.000 0.226 21 G C 0.320 175.226 174.900 0.010 0.000 0.996 21 G CA 0.190 45.299 45.100 0.016 0.000 0.626 21 G HN 1.232 nan 8.290 nan 0.000 0.509 22 S N 0.441 116.141 115.700 0.000 0.000 2.651 22 S HA 0.777 5.247 4.470 0.001 0.000 0.291 22 S C -2.728 171.872 174.600 0.000 0.000 1.141 22 S CA -1.533 56.663 58.200 -0.008 0.000 1.027 22 S CB 2.534 65.718 63.200 -0.027 0.000 1.043 22 S HN 0.087 nan 8.310 nan 0.000 0.530 23 P HA 0.236 nan 4.420 nan 0.000 0.265 23 P C -0.639 176.665 177.300 0.007 0.000 1.193 23 P CA 0.067 63.174 63.100 0.012 0.000 0.765 23 P CB 0.165 31.868 31.700 0.004 0.000 0.823 24 A N 5.818 128.670 122.820 0.052 0.000 2.477 24 A HA 0.353 4.674 4.320 0.001 0.000 0.246 24 A C -1.953 175.667 177.584 0.060 0.000 1.078 24 A CA -1.017 51.069 52.037 0.083 0.000 0.770 24 A CB -1.170 17.971 19.000 0.235 0.000 1.011 24 A HN 0.421 nan 8.150 nan 0.000 0.494 25 P HA 0.262 nan 4.420 nan 0.000 0.266 25 P C 0.065 177.485 177.300 0.201 0.000 1.195 25 P CA 0.346 63.417 63.100 -0.047 0.000 0.768 25 P CB 0.575 32.068 31.700 -0.345 0.000 0.838 26 A N 3.150 126.038 122.820 0.113 0.000 2.466 26 A HA 0.512 4.832 4.320 0.001 0.000 0.238 26 A C -0.164 177.570 177.584 0.250 0.000 1.074 26 A CA 0.291 52.369 52.037 0.068 0.000 0.774 26 A CB -0.604 18.403 19.000 0.011 0.000 1.015 26 A HN 0.545 nan 8.150 nan 0.000 0.498 27 F N -1.689 118.399 119.950 0.230 0.000 2.645 27 F HA 0.723 5.250 4.527 0.001 0.000 0.310 27 F C -0.181 175.721 175.800 0.170 0.000 1.102 27 F CA -0.498 57.652 58.000 0.251 0.000 0.952 27 F CB 1.628 40.863 39.000 0.391 0.000 1.326 27 F HN 0.518 nan 8.300 nan 0.000 0.456 28 T N 1.000 115.805 114.554 0.420 0.000 3.209 28 T HA 0.602 4.952 4.350 0.001 0.000 0.366 28 T C -0.703 174.125 174.700 0.214 0.000 1.293 28 T CA -0.440 61.813 62.100 0.255 0.000 1.417 28 T CB -0.187 68.753 68.868 0.120 0.000 1.013 28 T HN 0.768 nan 8.240 nan 0.000 0.572 29 L N 1.501 122.876 121.223 0.253 0.000 2.490 29 L HA 0.615 4.956 4.340 0.001 0.000 0.245 29 L C 0.659 177.554 176.870 0.042 0.000 1.185 29 L CA -0.780 54.099 54.840 0.065 0.000 0.813 29 L CB 0.785 42.806 42.059 -0.062 0.000 1.233 29 L HN 0.474 nan 8.230 nan 0.000 0.489 30 T N 0.000 114.555 114.554 0.001 0.000 2.797 30 T HA 0.493 4.844 4.350 0.001 0.000 0.279 30 T C 0.145 174.866 174.700 0.035 0.000 0.991 30 T CA -0.536 61.583 62.100 0.031 0.000 0.979 30 T CB 1.613 70.519 68.868 0.064 0.000 0.943 30 T HN 0.725 nan 8.240 nan 0.000 0.444 31 G N 0.886 109.709 108.800 0.039 0.000 2.535 31 G HA2 0.501 4.461 3.960 0.001 0.000 0.303 31 G HA3 0.501 4.461 3.960 0.001 0.000 0.303 31 G C 1.191 176.091 174.900 0.001 0.000 1.237 31 G CA -0.377 44.738 45.100 0.026 0.000 0.986 31 G HN 0.813 nan 8.290 nan 0.000 0.494 32 G N -0.398 108.402 108.800 -0.000 0.000 2.479 32 G HA2 -0.146 3.815 3.960 0.001 0.000 0.220 32 G HA3 -0.146 3.815 3.960 0.001 0.000 0.220 32 G C 0.995 175.904 174.900 0.017 0.000 1.115 32 G CA 1.465 46.560 45.100 -0.009 0.000 0.757 32 G HN 0.658 nan 8.290 nan 0.000 0.560 33 D N -0.236 120.183 120.400 0.031 0.000 2.368 33 D HA 0.117 4.758 4.640 0.001 0.000 0.218 33 D C 1.424 177.759 176.300 0.057 0.000 1.112 33 D CA -0.542 53.488 54.000 0.050 0.000 0.834 33 D CB -0.359 40.467 40.800 0.044 0.000 0.953 33 D HN 0.318 nan 8.370 nan 0.000 0.505 34 L N -1.337 119.913 121.223 0.045 0.000 4.696 34 L HA -0.177 4.164 4.340 0.001 0.000 0.425 34 L C 1.098 178.006 176.870 0.063 0.000 1.115 34 L CA 0.436 55.316 54.840 0.067 0.000 0.996 34 L CB -1.806 40.314 42.059 0.102 0.000 2.077 34 L HN 0.326 nan 8.230 nan 0.000 0.792 35 G N -0.287 108.541 108.800 0.048 0.000 2.525 35 G HA2 0.569 4.529 3.960 0.001 0.000 0.287 35 G HA3 0.569 4.529 3.960 0.001 0.000 0.287 35 G C -0.187 174.737 174.900 0.040 0.000 1.350 35 G CA -0.221 44.903 45.100 0.040 0.000 1.039 35 G HN -0.065 nan 8.290 nan 0.000 0.513 36 V N 0.128 120.064 119.914 0.037 0.000 2.532 36 V HA 0.392 4.513 4.120 0.001 0.000 0.295 36 V C -0.052 176.085 176.094 0.072 0.000 1.041 36 V CA -0.434 61.896 62.300 0.049 0.000 0.926 36 V CB 1.652 33.498 31.823 0.038 0.000 0.992 36 V HN 0.472 nan 8.190 nan 0.000 0.457 37 I N 3.351 123.997 120.570 0.128 0.000 2.371 37 I HA 0.290 4.460 4.170 0.001 0.000 0.282 37 I C 0.200 176.498 176.117 0.301 0.000 1.031 37 I CA 0.148 61.578 61.300 0.217 0.000 1.180 37 I CB 1.446 39.601 38.000 0.258 0.000 1.336 37 I HN 0.618 nan 8.210 nan 0.000 0.467 38 S N 2.951 118.747 115.700 0.161 0.000 2.541 38 S HA 0.209 4.680 4.470 0.001 0.000 0.283 38 S C 1.333 175.890 174.600 -0.072 0.000 1.196 38 S CA -0.486 57.737 58.200 0.039 0.000 1.062 38 S CB 1.342 64.522 63.200 -0.034 0.000 1.009 38 S HN 0.701 nan 8.310 nan 0.000 0.502 39 S N 2.951 118.331 115.700 -0.535 0.000 2.442 39 S HA -0.098 4.373 4.470 0.001 0.000 0.236 39 S C 0.944 175.446 174.600 -0.163 0.000 1.007 39 S CA 0.970 58.757 58.200 -0.688 0.000 0.965 39 S CB -0.419 62.047 63.200 -1.223 0.000 0.773 39 S HN 0.781 nan 8.310 nan 0.000 0.504 40 D N 2.086 122.391 120.400 -0.158 0.000 2.219 40 D HA -0.067 4.574 4.640 0.001 0.000 0.205 40 D C 2.011 178.232 176.300 -0.132 0.000 0.970 40 D CA 0.890 54.829 54.000 -0.102 0.000 0.851 40 D CB -0.386 40.361 40.800 -0.089 0.000 0.943 40 D HN 0.621 nan 8.370 nan 0.000 0.488 41 Q N -0.756 118.898 119.800 -0.243 0.000 2.364 41 Q HA -0.061 4.280 4.340 0.001 0.000 0.207 41 Q C 0.684 176.294 176.000 -0.651 0.000 0.970 41 Q CA 0.675 56.192 55.803 -0.477 0.000 0.888 41 Q CB -0.030 28.302 28.738 -0.677 0.000 0.951 41 Q HN 0.355 nan 8.270 nan 0.000 0.469 42 F N -0.057 119.893 119.950 -0.001 0.000 2.684 42 F HA 0.234 4.762 4.527 0.002 0.000 0.298 42 F C 0.608 176.419 175.800 0.018 0.000 1.120 42 F CA -0.754 57.263 58.000 0.028 0.000 1.332 42 F CB 0.272 39.317 39.000 0.076 0.000 0.986 42 F HN -0.153 nan 8.300 nan 0.000 0.524 43 R N 0.713 121.257 120.500 0.073 0.000 2.585 43 R HA 0.293 4.634 4.340 0.001 0.000 0.275 43 R C 1.420 177.758 176.300 0.063 0.000 1.018 43 R CA 1.295 57.429 56.100 0.058 0.000 1.072 43 R CB 0.127 30.433 30.300 0.010 0.000 0.953 43 R HN 0.526 nan 8.270 nan 0.000 0.419 44 G N 2.708 111.548 108.800 0.067 0.000 2.184 44 G HA2 -0.317 3.644 3.960 0.001 0.000 0.264 44 G HA3 -0.317 3.644 3.960 0.001 0.000 0.264 44 G C -0.366 174.579 174.900 0.074 0.000 0.975 44 G CA 0.675 45.809 45.100 0.058 0.000 0.642 44 G HN 0.558 nan 8.290 nan 0.000 0.536 45 K N 0.619 121.086 120.400 0.112 0.000 2.316 45 K HA 0.592 4.912 4.320 0.001 0.000 0.251 45 K C 0.331 177.002 176.600 0.119 0.000 0.934 45 K CA -0.110 56.251 56.287 0.123 0.000 0.802 45 K CB 1.880 34.491 32.500 0.185 0.000 1.171 45 K HN 0.343 nan 8.250 nan 0.000 0.426 46 S N 0.407 116.157 115.700 0.083 0.000 2.580 46 S HA 0.405 4.876 4.470 0.001 0.000 0.274 46 S C 0.014 174.642 174.600 0.047 0.000 1.329 46 S CA -0.737 57.502 58.200 0.065 0.000 1.036 46 S CB 0.840 64.066 63.200 0.043 0.000 0.919 46 S HN 0.267 nan 8.310 nan 0.000 0.515 47 V N 3.000 122.934 119.914 0.035 0.000 2.638 47 V HA 0.486 4.606 4.120 0.001 0.000 0.306 47 V C -0.813 175.276 176.094 -0.009 0.000 1.052 47 V CA -0.845 61.434 62.300 -0.034 0.000 0.885 47 V CB 1.609 33.387 31.823 -0.075 0.000 0.999 47 V HN 0.911 nan 8.190 nan 0.000 0.424 48 L N 6.321 127.515 121.223 -0.047 0.000 2.280 48 L HA 0.610 4.951 4.340 0.001 0.000 0.287 48 L C -0.805 176.053 176.870 -0.019 0.000 1.023 48 L CA 0.121 54.960 54.840 -0.002 0.000 0.819 48 L CB 0.960 42.991 42.059 -0.045 0.000 1.212 48 L HN 0.571 nan 8.230 nan 0.000 0.420 49 L N 5.467 126.697 121.223 0.012 0.000 2.255 49 L HA 0.412 4.752 4.340 0.001 0.000 0.289 49 L C 0.112 177.005 176.870 0.038 0.000 1.046 49 L CA -0.045 54.767 54.840 -0.047 0.000 0.816 49 L CB 0.527 42.547 42.059 -0.065 0.000 1.197 49 L HN 0.701 nan 8.230 nan 0.000 0.427 50 N N 4.661 123.399 118.700 0.063 0.000 2.546 50 N HA 0.457 5.197 4.740 0.001 0.000 0.238 50 N C -0.865 174.637 175.510 -0.012 0.000 0.984 50 N CA -0.534 52.579 53.050 0.105 0.000 0.935 50 N CB 0.813 39.518 38.487 0.362 0.000 1.122 50 N HN 0.479 nan 8.380 nan 0.000 0.510 51 I N 3.936 124.370 120.570 -0.226 0.000 2.359 51 I HA 0.381 4.551 4.170 0.001 0.000 0.294 51 I C -0.747 175.134 176.117 -0.394 0.000 0.987 51 I CA -0.492 60.710 61.300 -0.163 0.000 1.225 51 I CB 0.755 38.735 38.000 -0.033 0.000 1.366 51 I HN 0.330 nan 8.210 nan 0.000 0.466 52 F N 5.773 125.687 119.950 -0.060 0.000 2.588 52 F HA 0.415 4.943 4.527 0.001 0.000 0.314 52 F C -1.864 173.888 175.800 -0.079 0.000 1.069 52 F CA -1.750 56.203 58.000 -0.079 0.000 0.931 52 F CB 1.366 40.261 39.000 -0.175 0.000 1.260 52 F HN 0.226 nan 8.300 nan 0.000 0.465 53 P HA -0.061 nan 4.420 nan 0.000 0.217 53 P C -0.267 177.053 177.300 0.033 0.000 1.150 53 P CA 1.119 64.258 63.100 0.065 0.000 0.832 53 P CB 0.371 32.102 31.700 0.052 0.000 0.787 54 S N -1.985 113.721 115.700 0.010 0.000 2.542 54 S HA 0.328 4.799 4.470 0.001 0.000 0.276 54 S C -0.249 174.167 174.600 -0.305 0.000 1.148 54 S CA -0.616 57.522 58.200 -0.102 0.000 0.886 54 S CB 0.974 64.134 63.200 -0.068 0.000 1.109 54 S HN -0.167 nan 8.310 nan 0.000 0.458 55 V N 0.426 120.051 119.914 -0.483 0.000 3.176 55 V HA 0.525 4.646 4.120 0.001 0.000 0.332 55 V C 0.097 175.933 176.094 -0.431 0.000 1.414 55 V CA 0.004 61.703 62.300 -1.001 0.000 1.133 55 V CB 0.417 31.376 31.823 -1.440 0.000 1.088 55 V HN 0.716 nan 8.190 nan 0.000 0.473 56 D N 2.328 122.602 120.400 -0.211 0.000 2.564 56 D HA 0.412 5.053 4.640 0.001 0.000 0.226 56 D C -0.075 176.210 176.300 -0.024 0.000 1.149 56 D CA 0.607 54.563 54.000 -0.075 0.000 0.994 56 D CB 0.413 41.179 40.800 -0.056 0.000 1.029 56 D HN 0.574 nan 8.370 nan 0.000 0.517 57 T N 1.436 116.009 114.554 0.031 0.000 2.982 57 T HA 0.361 4.712 4.350 0.001 0.000 0.321 57 T C -2.270 172.485 174.700 0.093 0.000 1.229 57 T CA -1.218 60.917 62.100 0.060 0.000 1.044 57 T CB 1.895 70.805 68.868 0.069 0.000 1.184 57 T HN -0.025 nan 8.240 nan 0.000 0.477 58 P HA 0.228 nan 4.420 nan 0.000 0.237 58 P C 0.502 177.820 177.300 0.030 0.000 1.178 58 P CA 0.275 63.397 63.100 0.037 0.000 0.766 58 P CB -0.406 31.307 31.700 0.021 0.000 0.876 59 V N -0.105 119.841 119.914 0.055 0.000 2.465 59 V HA 0.496 4.617 4.120 0.001 0.000 0.279 59 V C 0.510 176.628 176.094 0.039 0.000 1.045 59 V CA -0.445 61.881 62.300 0.044 0.000 0.938 59 V CB 0.311 32.170 31.823 0.060 0.000 0.986 59 V HN 0.265 nan 8.190 nan 0.000 0.467 60 C N 5.515 124.790 119.300 -0.042 0.000 3.188 60 C HA 0.843 5.304 4.460 0.001 0.000 0.230 60 C C 0.795 175.739 174.990 -0.077 0.000 1.239 60 C CA -0.505 58.422 59.018 -0.151 0.000 1.494 60 C CB -0.467 nan 27.740 nan 0.000 1.798 60 C HN 1.814 nan 8.230 nan 0.000 0.458 61 A N 2.420 125.244 122.820 0.007 0.000 2.598 61 A HA 0.354 4.675 4.320 0.001 0.000 0.239 61 A C 1.446 179.026 177.584 -0.006 0.000 1.032 61 A CA 1.377 53.431 52.037 0.028 0.000 0.760 61 A CB 0.005 19.059 19.000 0.089 0.000 0.946 61 A HN 1.001 nan 8.150 nan 0.000 0.512 62 T N 2.225 116.773 114.554 -0.010 0.000 2.778 62 T HA -0.207 4.144 4.350 0.001 0.000 0.269 62 T C 2.286 176.966 174.700 -0.033 0.000 1.050 62 T CA 2.187 64.272 62.100 -0.027 0.000 1.137 62 T CB -0.381 68.477 68.868 -0.016 0.000 0.860 62 T HN 1.100 nan 8.240 nan 0.000 0.468 63 S N 0.978 116.672 115.700 -0.011 0.000 2.370 63 S HA -0.104 4.366 4.470 0.001 0.000 0.226 63 S C 2.132 176.620 174.600 -0.187 0.000 1.033 63 S CA 1.142 59.309 58.200 -0.055 0.000 1.011 63 S CB -0.861 62.387 63.200 0.079 0.000 0.852 63 S HN 0.339 nan 8.310 nan 0.000 0.457 64 V N 2.312 122.204 119.914 -0.037 0.000 2.323 64 V HA -0.056 4.065 4.120 0.001 0.000 0.244 64 V C 2.899 178.994 176.094 0.003 0.000 1.041 64 V CA 2.012 64.338 62.300 0.044 0.000 1.025 64 V CB -0.806 31.139 31.823 0.203 0.000 0.656 64 V HN 0.476 nan 8.190 nan 0.000 0.451 65 R N 0.634 121.095 120.500 -0.066 0.000 2.083 65 R HA -0.161 4.180 4.340 0.001 0.000 0.237 65 R C 2.288 178.546 176.300 -0.069 0.000 1.137 65 R CA 2.582 58.626 56.100 -0.092 0.000 0.951 65 R CB -1.272 28.962 30.300 -0.110 0.000 0.851 65 R HN 0.478 nan 8.270 nan 0.000 0.434 66 T N 0.741 115.257 114.554 -0.063 0.000 2.684 66 T HA -0.168 4.183 4.350 0.001 0.000 0.267 66 T C 1.384 176.061 174.700 -0.038 0.000 1.036 66 T CA 1.633 63.702 62.100 -0.052 0.000 1.148 66 T CB -0.517 68.323 68.868 -0.047 0.000 0.863 66 T HN 0.290 nan 8.240 nan 0.000 0.436 67 F N 2.514 122.301 119.950 -0.271 0.000 2.095 67 F HA -0.133 4.395 4.527 0.002 0.000 0.298 67 F C 1.945 177.664 175.800 -0.135 0.000 1.104 67 F CA 1.383 59.210 58.000 -0.289 0.000 1.232 67 F CB -0.566 38.050 39.000 -0.640 0.000 0.987 67 F HN 0.058 nan 8.300 nan 0.000 0.475 68 D N 0.297 120.593 120.400 -0.174 0.000 2.144 68 D HA -0.167 4.473 4.640 0.001 0.000 0.199 68 D C 2.188 178.361 176.300 -0.212 0.000 0.984 68 D CA 1.542 55.398 54.000 -0.238 0.000 0.834 68 D CB -0.342 40.417 40.800 -0.068 0.000 0.955 68 D HN 0.524 nan 8.370 nan 0.000 0.465 69 E N 0.267 120.379 120.200 -0.145 0.000 2.072 69 E HA -0.074 4.277 4.350 0.001 0.000 0.190 69 E C 2.245 178.773 176.600 -0.120 0.000 0.982 69 E CA 0.481 56.814 56.400 -0.111 0.000 0.803 69 E CB 0.091 29.744 29.700 -0.078 0.000 0.755 69 E HN 0.216 nan 8.360 nan 0.000 0.453 70 R N 0.617 121.038 120.500 -0.132 0.000 2.081 70 R HA -0.084 4.257 4.340 0.001 0.000 0.235 70 R C 2.402 178.605 176.300 -0.161 0.000 1.131 70 R CA 1.118 57.151 56.100 -0.112 0.000 0.960 70 R CB -0.319 29.941 30.300 -0.066 0.000 0.856 70 R HN 0.089 nan 8.270 nan 0.000 0.436 71 A N 1.423 124.063 122.820 -0.300 0.000 1.877 71 A HA -0.138 4.183 4.320 0.001 0.000 0.216 71 A C 2.393 179.869 177.584 -0.179 0.000 1.186 71 A CA 1.786 53.635 52.037 -0.313 0.000 0.620 71 A CB -0.722 17.941 19.000 -0.562 0.000 0.822 71 A HN 0.401 nan 8.150 nan 0.000 0.443 72 A N -0.359 122.365 122.820 -0.159 0.000 1.969 72 A HA 0.206 4.526 4.320 0.001 0.000 0.218 72 A C 2.438 179.982 177.584 -0.066 0.000 1.169 72 A CA 1.898 53.879 52.037 -0.094 0.000 0.635 72 A CB -0.863 18.088 19.000 -0.081 0.000 0.810 72 A HN 1.058 nan 8.150 nan 0.000 0.445 73 A N 0.342 123.119 122.820 -0.072 0.000 1.969 73 A HA -0.049 4.272 4.320 0.001 0.000 0.218 73 A C 2.371 179.932 177.584 -0.039 0.000 1.169 73 A CA 1.969 53.977 52.037 -0.048 0.000 0.635 73 A CB -0.840 18.131 19.000 -0.047 0.000 0.810 73 A HN 1.022 nan 8.150 nan 0.000 0.445 74 S N -1.688 113.982 115.700 -0.050 0.000 2.555 74 S HA 0.318 4.789 4.470 0.001 0.000 0.230 74 S C 1.384 175.971 174.600 -0.023 0.000 0.978 74 S CA 1.189 59.368 58.200 -0.035 0.000 0.934 74 S CB -0.402 62.772 63.200 -0.043 0.000 0.766 74 S HN 1.934 nan 8.310 nan 0.000 0.533 75 G N 0.035 108.821 108.800 -0.024 0.000 2.144 75 G HA2 0.025 3.986 3.960 0.001 0.000 0.218 75 G HA3 0.025 3.986 3.960 0.001 0.000 0.218 75 G C 0.124 175.024 174.900 0.000 0.000 0.988 75 G CA -0.149 44.947 45.100 -0.007 0.000 0.659 75 G HN 1.206 nan 8.290 nan 0.000 0.522 76 A N -0.139 122.668 122.820 -0.020 0.000 2.293 76 A HA 0.821 5.142 4.320 0.001 0.000 0.302 76 A C 0.524 178.097 177.584 -0.018 0.000 1.119 76 A CA 0.516 52.543 52.037 -0.017 0.000 0.823 76 A CB 0.797 19.770 19.000 -0.044 0.000 1.097 76 A HN 0.646 nan 8.150 nan 0.000 0.491 77 T N 1.366 115.916 114.554 -0.007 0.000 2.806 77 T HA 0.452 4.802 4.350 0.001 0.000 0.290 77 T C -0.255 174.390 174.700 -0.091 0.000 0.966 77 T CA -0.072 62.020 62.100 -0.012 0.000 1.060 77 T CB 0.671 69.556 68.868 0.029 0.000 0.927 77 T HN 0.391 nan 8.240 nan 0.000 0.485 78 V N 5.860 125.730 119.914 -0.074 0.000 2.398 78 V HA 0.478 4.599 4.120 0.001 0.000 0.286 78 V C 0.089 176.139 176.094 -0.073 0.000 1.026 78 V CA -0.629 61.623 62.300 -0.080 0.000 0.868 78 V CB 1.019 32.801 31.823 -0.069 0.000 0.982 78 V HN 0.715 nan 8.190 nan 0.000 0.443 82 S N 3.131 118.755 115.700 -0.125 0.000 2.643 82 S HA 0.623 5.094 4.470 0.001 0.000 0.270 82 S C -0.328 174.247 174.600 -0.042 0.000 1.166 82 S CA -0.867 57.303 58.200 -0.051 0.000 0.815 82 S CB 2.389 65.551 63.200 -0.063 0.000 1.139 82 S HN 0.486 nan 8.310 nan 0.000 0.472 83 K N 0.801 121.201 120.400 0.000 0.000 2.444 83 K HA 0.179 4.499 4.320 0.001 0.000 0.193 83 K C -0.400 176.212 176.600 0.021 0.000 1.024 83 K CA 0.140 56.450 56.287 0.039 0.000 1.077 83 K CB -0.418 32.115 32.500 0.056 0.000 0.833 83 K HN 0.604 nan 8.250 nan 0.000 0.517 84 D N 1.420 121.801 120.400 -0.032 0.000 2.423 84 D HA 0.008 4.649 4.640 0.001 0.000 0.238 84 D C 0.749 176.987 176.300 -0.104 0.000 1.142 84 D CA 0.213 54.174 54.000 -0.065 0.000 0.884 84 D CB 1.168 41.913 40.800 -0.093 0.000 1.199 84 D HN -0.063 nan 8.370 nan 0.000 0.438 85 L N 2.338 123.449 121.223 -0.187 0.000 2.464 85 L HA 0.040 4.381 4.340 0.001 0.000 0.264 85 L C -1.164 175.469 176.870 -0.395 0.000 1.199 85 L CA -1.426 53.157 54.840 -0.429 0.000 0.818 85 L CB 0.129 41.895 42.059 -0.489 0.000 1.102 85 L HN 0.133 nan 8.230 nan 0.000 0.473 86 P HA -0.184 nan 4.420 nan 0.000 0.216 86 P C 1.309 178.419 177.300 -0.316 0.000 1.150 86 P CA 1.486 64.338 63.100 -0.413 0.000 0.843 86 P CB 0.083 31.501 31.700 -0.471 0.000 0.787 87 F N -0.049 119.852 119.950 -0.080 0.000 2.154 87 F HA -0.136 4.391 4.527 0.001 0.000 0.301 87 F C 2.311 178.080 175.800 -0.052 0.000 1.087 87 F CA 1.153 59.116 58.000 -0.063 0.000 1.274 87 F CB -1.924 37.029 39.000 -0.079 0.000 1.009 87 F HN -0.086 nan 8.300 nan 0.000 0.485 88 A N -0.854 122.006 122.820 0.066 0.000 2.218 88 A HA 0.002 4.323 4.320 0.001 0.000 0.209 88 A C 1.961 179.540 177.584 -0.009 0.000 1.168 88 A CA 0.215 52.268 52.037 0.028 0.000 0.804 88 A CB -0.534 18.468 19.000 0.004 0.000 0.834 88 A HN 0.439 nan 8.150 nan 0.000 0.482 89 Q N -0.057 119.723 119.800 -0.032 0.000 2.432 89 Q HA 0.002 4.343 4.340 0.001 0.000 0.205 89 Q C 1.080 177.092 176.000 0.020 0.000 0.945 89 Q CA 0.587 56.370 55.803 -0.033 0.000 0.924 89 Q CB 0.002 28.702 28.738 -0.063 0.000 1.016 89 Q HN 0.622 nan 8.270 nan 0.000 0.503 90 K N -0.088 120.329 120.400 0.027 0.000 2.504 90 K HA -0.026 4.295 4.320 0.001 0.000 0.195 90 K C 2.036 178.662 176.600 0.044 0.000 1.036 90 K CA 0.776 57.085 56.287 0.037 0.000 0.984 90 K CB -0.059 32.463 32.500 0.038 0.000 0.788 90 K HN 0.088 nan 8.250 nan 0.000 0.488 91 R N 0.886 121.420 120.500 0.056 0.000 2.276 91 R HA 0.055 4.396 4.340 0.001 0.000 0.196 91 R C 0.331 176.697 176.300 0.110 0.000 0.961 91 R CA 0.367 56.505 56.100 0.062 0.000 1.024 91 R CB -0.735 29.596 30.300 0.051 0.000 0.940 91 R HN 0.078 nan 8.270 nan 0.000 0.480 92 F N 0.572 120.473 119.950 -0.081 0.000 2.396 92 F HA 0.467 4.995 4.527 0.001 0.000 0.343 92 F C 0.964 176.709 175.800 -0.092 0.000 1.104 92 F CA -1.334 56.598 58.000 -0.113 0.000 1.161 92 F CB 0.537 39.428 39.000 -0.180 0.000 1.146 92 F HN 0.408 nan 8.300 nan 0.000 0.522 101 V N 2.427 122.347 119.914 0.010 0.000 2.443 101 V HA 0.641 4.761 4.120 0.001 0.000 0.293 101 V C 0.053 176.158 176.094 0.018 0.000 1.021 101 V CA -0.465 61.835 62.300 0.001 0.000 0.848 101 V CB 1.763 33.575 31.823 -0.018 0.000 0.998 101 V HN 0.255 nan 8.190 nan 0.000 0.424 102 M N 5.214 124.829 119.600 0.025 0.000 2.531 102 M HA 0.803 5.284 4.480 0.001 0.000 0.286 102 M C -3.167 173.145 176.300 0.021 0.000 1.232 102 M CA -1.752 53.567 55.300 0.032 0.000 0.877 102 M CB 2.950 35.581 32.600 0.053 0.000 1.726 102 M HN 0.302 nan 8.290 nan 0.000 0.463 103 P HA 0.586 nan 4.420 nan 0.000 0.281 103 P C -1.468 175.809 177.300 -0.037 0.000 1.249 103 P CA -0.257 62.838 63.100 -0.009 0.000 0.810 103 P CB 1.565 33.264 31.700 -0.002 0.000 1.008 104 A N 1.072 123.839 122.820 -0.089 0.000 2.455 104 A HA 0.549 4.870 4.320 0.001 0.000 0.300 104 A C -0.576 176.920 177.584 -0.145 0.000 1.040 104 A CA -0.604 51.367 52.037 -0.110 0.000 0.697 104 A CB 1.391 20.290 19.000 -0.168 0.000 1.265 104 A HN 0.466 nan 8.150 nan 0.000 0.407 105 S N 1.053 116.704 115.700 -0.082 0.000 2.475 105 S HA 0.596 5.066 4.470 0.001 0.000 0.298 105 S C 0.621 175.204 174.600 -0.028 0.000 1.119 105 S CA 0.207 58.390 58.200 -0.028 0.000 1.085 105 S CB 1.286 64.534 63.200 0.080 0.000 1.028 105 S HN 1.814 nan 8.310 nan 0.000 0.489 106 A N 4.430 127.228 122.820 -0.037 0.000 2.415 106 A HA 0.269 4.590 4.320 0.001 0.000 0.248 106 A C 1.035 178.636 177.584 0.029 0.000 1.299 106 A CA -0.356 51.664 52.037 -0.029 0.000 0.899 106 A CB -0.909 18.091 19.000 -0.000 0.000 0.997 106 A HN 1.068 nan 8.150 nan 0.000 0.506 107 F N 1.223 121.150 119.950 -0.038 0.000 2.269 107 F HA -0.104 4.423 4.527 0.001 0.000 0.301 107 F C 1.478 177.281 175.800 0.005 0.000 1.082 107 F CA 1.437 59.425 58.000 -0.019 0.000 1.360 107 F CB 0.003 38.977 39.000 -0.043 0.000 1.041 107 F HN 0.304 nan 8.300 nan 0.000 0.512 108 R N 0.792 120.800 120.500 -0.819 0.000 2.690 108 R HA 0.288 4.629 4.340 0.001 0.000 0.419 108 R C -1.057 175.068 176.300 -0.291 0.000 1.090 108 R CA -0.218 55.512 56.100 -0.617 0.000 1.064 108 R CB -0.484 29.230 30.300 -0.978 0.000 1.391 108 R HN 0.493 nan 8.270 nan 0.000 0.586 109 D N -0.255 120.057 120.400 -0.148 0.000 2.610 109 D HA 0.025 4.665 4.640 0.001 0.000 0.271 109 D C -0.079 176.254 176.300 0.054 0.000 1.174 109 D CA -0.614 53.370 54.000 -0.027 0.000 0.949 109 D CB 1.480 42.290 40.800 0.016 0.000 1.430 109 D HN 0.017 nan 8.370 nan 0.000 0.467 110 S N -0.617 115.141 115.700 0.096 0.000 2.671 110 S HA -0.002 4.469 4.470 0.001 0.000 0.220 110 S C 1.495 176.194 174.600 0.165 0.000 0.951 110 S CA -0.521 57.743 58.200 0.108 0.000 0.932 110 S CB -0.848 62.398 63.200 0.076 0.000 0.777 110 S HN 0.469 nan 8.310 nan 0.000 0.508 111 F N 3.309 123.307 119.950 0.080 0.000 2.063 111 F HA -0.102 4.425 4.527 0.001 0.000 0.298 111 F C 2.289 178.160 175.800 0.118 0.000 1.109 111 F CA 1.847 59.908 58.000 0.102 0.000 1.212 111 F CB -0.988 37.977 39.000 -0.058 0.000 0.973 111 F HN 0.340 nan 8.300 nan 0.000 0.480 112 G N -0.873 108.063 108.800 0.227 0.000 2.442 112 G HA2 -0.264 3.697 3.960 0.001 0.000 0.219 112 G HA3 -0.264 3.697 3.960 0.001 0.000 0.219 112 G C 1.352 176.258 174.900 0.011 0.000 1.141 112 G CA 1.130 46.300 45.100 0.116 0.000 0.763 112 G HN 0.418 nan 8.290 nan 0.000 0.554 113 E N 0.786 120.996 120.200 0.018 0.000 2.122 113 E HA 0.032 4.382 4.350 0.001 0.000 0.190 113 E C 2.141 178.714 176.600 -0.045 0.000 0.977 113 E CA 0.855 57.251 56.400 -0.007 0.000 0.820 113 E CB -0.121 29.583 29.700 0.008 0.000 0.770 113 E HN 0.257 nan 8.360 nan 0.000 0.462 114 D N -0.407 119.968 120.400 -0.040 0.000 2.178 114 D HA -0.139 4.502 4.640 0.001 0.000 0.202 114 D C 0.930 177.078 176.300 -0.254 0.000 0.974 114 D CA 1.019 54.963 54.000 -0.095 0.000 0.841 114 D CB -0.092 40.704 40.800 -0.005 0.000 0.953 114 D HN 0.273 nan 8.370 nan 0.000 0.478 115 Y N -0.111 119.966 120.300 -0.371 0.000 2.457 115 Y HA 0.294 4.844 4.550 0.001 0.000 0.263 115 Y C 1.635 177.393 175.900 -0.236 0.000 1.164 115 Y CA 0.097 57.963 58.100 -0.390 0.000 1.274 115 Y CB 0.416 38.414 38.460 -0.770 0.000 1.097 115 Y HN -0.011 nan 8.280 nan 0.000 0.523 116 G N 0.693 109.441 108.800 -0.088 0.000 2.249 116 G HA2 -0.292 3.668 3.960 0.001 0.000 0.273 116 G HA3 -0.292 3.668 3.960 0.001 0.000 0.273 116 G C 0.719 175.602 174.900 -0.029 0.000 1.036 116 G CA 0.779 45.844 45.100 -0.059 0.000 0.824 116 G HN 0.558 nan 8.290 nan 0.000 0.504 117 V N -3.978 115.929 119.914 -0.011 0.000 3.528 117 V HA 0.383 4.504 4.120 0.001 0.000 0.294 117 V C 1.177 177.289 176.094 0.030 0.000 1.404 117 V CA 0.744 63.053 62.300 0.014 0.000 1.065 117 V CB 0.092 31.943 31.823 0.047 0.000 0.904 117 V HN 0.258 nan 8.190 nan 0.000 0.435 118 T N 3.186 117.760 114.554 0.032 0.000 2.888 118 T HA 0.431 4.782 4.350 0.001 0.000 0.301 118 T C 0.205 174.918 174.700 0.022 0.000 1.001 118 T CA 0.361 62.485 62.100 0.039 0.000 1.147 118 T CB 0.625 69.517 68.868 0.040 0.000 0.931 118 T HN 0.301 nan 8.240 nan 0.000 0.541 119 I N 2.662 123.245 120.570 0.023 0.000 2.556 119 I HA 0.146 4.317 4.170 0.001 0.000 0.284 119 I C 1.356 177.481 176.117 0.012 0.000 1.114 119 I CA -0.169 61.139 61.300 0.013 0.000 1.418 119 I CB 0.894 38.903 38.000 0.014 0.000 1.394 119 I HN 0.788 nan 8.210 nan 0.000 0.552 120 A N 4.685 127.508 122.820 0.006 0.000 2.081 120 A HA 0.058 4.379 4.320 0.001 0.000 0.214 120 A C 0.277 177.864 177.584 0.006 0.000 1.158 120 A CA 0.808 52.849 52.037 0.005 0.000 0.724 120 A CB -0.335 18.666 19.000 0.000 0.000 0.826 120 A HN 0.852 nan 8.150 nan 0.000 0.463 121 D N -4.459 115.944 120.400 0.005 0.000 2.664 121 D HA 0.533 5.174 4.640 0.001 0.000 0.292 121 D C 0.282 176.586 176.300 0.006 0.000 1.214 121 D CA -0.041 53.962 54.000 0.005 0.000 0.932 121 D CB 0.216 41.017 40.800 0.002 0.000 1.420 121 D HN 1.057 nan 8.370 nan 0.000 0.471 122 G N -0.547 108.256 108.800 0.006 0.000 2.796 122 G HA2 -0.098 3.862 3.960 0.001 0.000 0.571 122 G HA3 -0.098 3.862 3.960 0.001 0.000 0.571 122 G C -1.764 173.141 174.900 0.008 0.000 1.370 122 G CA -0.340 44.764 45.100 0.006 0.000 0.856 122 G HN 0.625 nan 8.290 nan 0.000 0.538 123 P HA -0.064 nan 4.420 nan 0.000 0.221 123 P C 1.447 178.754 177.300 0.012 0.000 1.145 123 P CA 1.666 64.772 63.100 0.010 0.000 0.795 123 P CB 0.025 31.730 31.700 0.009 0.000 0.775 124 M N -1.137 118.471 119.600 0.012 0.000 2.453 124 M HA 0.252 4.733 4.480 0.001 0.000 0.239 124 M C 0.819 177.129 176.300 0.017 0.000 1.151 124 M CA -0.701 54.608 55.300 0.015 0.000 0.989 124 M CB -0.537 32.072 32.600 0.015 0.000 1.548 124 M HN -0.204 nan 8.290 nan 0.000 0.479 125 A N 0.720 123.550 122.820 0.016 0.000 2.565 125 A HA 0.378 4.699 4.320 0.001 0.000 0.237 125 A C 1.492 179.090 177.584 0.023 0.000 1.053 125 A CA 1.259 53.306 52.037 0.017 0.000 0.755 125 A CB -0.376 18.633 19.000 0.015 0.000 0.980 125 A HN 0.897 nan 8.150 nan 0.000 0.506 126 G N 0.945 109.761 108.800 0.027 0.000 2.241 126 G HA2 -0.215 3.746 3.960 0.001 0.000 0.244 126 G HA3 -0.215 3.746 3.960 0.001 0.000 0.244 126 G C 0.244 175.171 174.900 0.044 0.000 0.998 126 G CA 0.397 45.518 45.100 0.036 0.000 0.621 126 G HN 0.826 nan 8.290 nan 0.000 0.519 127 L N 0.954 122.199 121.223 0.038 0.000 2.454 127 L HA 0.622 4.963 4.340 0.001 0.000 0.256 127 L C 1.080 177.978 176.870 0.047 0.000 1.136 127 L CA -1.042 53.823 54.840 0.041 0.000 0.804 127 L CB 0.764 42.842 42.059 0.031 0.000 1.181 127 L HN 0.038 nan 8.230 nan 0.000 0.469 128 L N 1.283 122.540 121.223 0.057 0.000 2.326 128 L HA 0.449 4.790 4.340 0.001 0.000 0.278 128 L C 0.444 177.339 176.870 0.041 0.000 1.092 128 L CA -0.503 54.377 54.840 0.067 0.000 0.810 128 L CB 1.227 43.345 42.059 0.099 0.000 1.153 128 L HN 0.669 nan 8.230 nan 0.000 0.439 129 A N 2.854 125.689 122.820 0.025 0.000 2.386 129 A HA 0.330 4.651 4.320 0.001 0.000 0.248 129 A C 0.168 177.731 177.584 -0.035 0.000 1.082 129 A CA -0.388 51.648 52.037 -0.002 0.000 0.789 129 A CB 0.260 19.253 19.000 -0.011 0.000 1.025 129 A HN 0.746 nan 8.150 nan 0.000 0.490 130 R N 0.367 120.830 120.500 -0.061 0.000 2.458 130 R HA 0.426 4.766 4.340 0.001 0.000 0.303 130 R C -0.178 176.033 176.300 -0.148 0.000 1.013 130 R CA 1.408 57.420 56.100 -0.147 0.000 1.026 130 R CB -0.552 29.674 30.300 -0.125 0.000 0.948 130 R HN 1.200 nan 8.270 nan 0.000 0.417 131 A N 4.473 127.180 122.820 -0.188 0.000 2.601 131 A HA 0.628 4.949 4.320 0.001 0.000 0.291 131 A C -1.521 176.007 177.584 -0.093 0.000 1.075 131 A CA -0.757 51.213 52.037 -0.113 0.000 0.671 131 A CB 1.203 20.174 19.000 -0.049 0.000 1.277 131 A HN 0.594 nan 8.150 nan 0.000 0.417 132 I N 0.772 121.336 120.570 -0.009 0.000 2.533 132 I HA 0.540 4.711 4.170 0.001 0.000 0.290 132 I C -1.192 175.017 176.117 0.153 0.000 1.056 132 I CA -0.904 60.457 61.300 0.101 0.000 1.057 132 I CB 2.209 40.322 38.000 0.189 0.000 1.240 132 I HN 0.369 nan 8.210 nan 0.000 0.423 133 V N 6.866 126.885 119.914 0.176 0.000 2.577 133 V HA 0.426 4.547 4.120 0.001 0.000 0.303 133 V C -0.402 175.823 176.094 0.219 0.000 1.042 133 V CA -0.685 61.735 62.300 0.199 0.000 0.872 133 V CB 2.361 34.316 31.823 0.221 0.000 0.998 133 V HN 0.362 nan 8.190 nan 0.000 0.423 134 V N 6.327 126.396 119.914 0.257 0.000 2.398 134 V HA 0.524 4.644 4.120 0.001 0.000 0.286 134 V C -0.188 176.013 176.094 0.179 0.000 1.026 134 V CA -0.401 62.023 62.300 0.206 0.000 0.868 134 V CB 1.743 33.694 31.823 0.213 0.000 0.982 134 V HN 0.676 nan 8.190 nan 0.000 0.443 135 I N 4.085 124.745 120.570 0.150 0.000 2.339 135 I HA 0.503 4.674 4.170 0.001 0.000 0.290 135 I C 1.070 177.255 176.117 0.113 0.000 0.994 135 I CA -0.247 61.142 61.300 0.149 0.000 1.191 135 I CB 1.577 39.687 38.000 0.184 0.000 1.343 135 I HN 0.712 nan 8.210 nan 0.000 0.458 136 G N 3.406 112.267 108.800 0.101 0.000 2.606 136 G HA2 0.323 4.283 3.960 0.001 0.000 0.252 136 G HA3 0.323 4.283 3.960 0.001 0.000 0.252 136 G C 0.995 175.942 174.900 0.078 0.000 1.206 136 G CA 0.035 45.184 45.100 0.080 0.000 0.861 136 G HN 0.825 nan 8.290 nan 0.000 0.561 137 A N 0.352 123.211 122.820 0.066 0.000 2.076 137 A HA -0.084 4.237 4.320 0.001 0.000 0.220 137 A C 1.884 179.505 177.584 0.062 0.000 1.160 137 A CA 2.078 54.155 52.037 0.066 0.000 0.653 137 A CB -0.301 18.731 19.000 0.053 0.000 0.801 137 A HN 0.675 nan 8.150 nan 0.000 0.455 138 D N -2.252 118.181 120.400 0.055 0.000 2.349 138 D HA 0.251 4.892 4.640 0.001 0.000 0.224 138 D C 1.211 177.542 176.300 0.051 0.000 1.029 138 D CA 0.982 55.010 54.000 0.047 0.000 0.879 138 D CB -0.581 40.243 40.800 0.039 0.000 0.906 138 D HN 0.756 nan 8.370 nan 0.000 0.528 139 G N -0.331 108.509 108.800 0.068 0.000 2.195 139 G HA2 -0.269 3.692 3.960 0.001 0.000 0.246 139 G HA3 -0.269 3.692 3.960 0.001 0.000 0.246 139 G C 0.086 175.031 174.900 0.075 0.000 0.984 139 G CA -0.074 45.071 45.100 0.074 0.000 0.633 139 G HN 0.412 nan 8.290 nan 0.000 0.525 140 N N 0.120 118.860 118.700 0.066 0.000 2.508 140 N HA 0.481 5.222 4.740 0.001 0.000 0.285 140 N C 0.435 175.993 175.510 0.079 0.000 1.144 140 N CA -0.323 52.763 53.050 0.060 0.000 0.978 140 N CB 1.759 40.272 38.487 0.044 0.000 1.180 140 N HN 0.073 nan 8.380 nan 0.000 0.484 141 V N 1.588 121.544 119.914 0.072 0.000 2.529 141 V HA 0.101 4.222 4.120 0.001 0.000 0.292 141 V C 1.272 177.420 176.094 0.089 0.000 1.028 141 V CA 0.274 62.628 62.300 0.090 0.000 1.074 141 V CB 0.542 32.398 31.823 0.055 0.000 0.958 141 V HN 0.863 nan 8.190 nan 0.000 0.481 142 A N 4.922 127.818 122.820 0.125 0.000 2.140 142 A HA 0.341 4.662 4.320 0.001 0.000 0.209 142 A C 0.305 178.018 177.584 0.214 0.000 1.181 142 A CA 0.404 52.524 52.037 0.139 0.000 0.824 142 A CB 0.270 19.348 19.000 0.131 0.000 0.879 142 A HN 0.900 nan 8.150 nan 0.000 0.480 143 Y N -0.580 119.753 120.300 0.054 0.000 2.521 143 Y HA 0.441 4.992 4.550 0.001 0.000 0.326 143 Y C -0.964 174.966 175.900 0.051 0.000 1.176 143 Y CA -0.284 57.844 58.100 0.047 0.000 1.079 143 Y CB 0.921 39.415 38.460 0.056 0.000 1.341 143 Y HN 0.158 nan 8.280 nan 0.000 0.456 144 T N 2.116 116.259 114.554 -0.684 0.000 2.900 144 T HA 0.654 5.005 4.350 0.001 0.000 0.303 144 T C -1.518 172.752 174.700 -0.717 0.000 1.142 144 T CA -0.817 61.000 62.100 -0.472 0.000 1.007 144 T CB 2.221 70.965 68.868 -0.208 0.000 1.156 144 T HN 0.764 nan 8.240 nan 0.000 0.490 145 E N 1.724 121.722 120.200 -0.336 0.000 2.313 145 E HA 0.433 4.784 4.350 0.001 0.000 0.280 145 E C -1.960 174.566 176.600 -0.123 0.000 0.898 145 E CA -0.848 55.416 56.400 -0.228 0.000 0.803 145 E CB 1.753 31.387 29.700 -0.110 0.000 1.286 145 E HN 0.648 nan 8.360 nan 0.000 0.401 146 L N 5.705 126.861 121.223 -0.112 0.000 2.262 146 L HA 0.361 4.702 4.340 0.001 0.000 0.288 146 L C -1.144 175.676 176.870 -0.084 0.000 1.035 146 L CA -0.519 54.272 54.840 -0.083 0.000 0.820 146 L CB 1.331 43.349 42.059 -0.068 0.000 1.204 146 L HN 0.332 nan 8.230 nan 0.000 0.424 147 V N 9.001 128.861 119.914 -0.091 0.000 2.475 147 V HA 0.086 4.207 4.120 0.001 0.000 0.292 147 V C -0.968 175.086 176.094 -0.066 0.000 1.003 147 V CA -0.493 61.753 62.300 -0.090 0.000 1.120 147 V CB 0.338 32.098 31.823 -0.105 0.000 0.937 147 V HN 0.795 nan 8.190 nan 0.000 0.476 148 P HA -0.068 nan 4.420 nan 0.000 0.220 148 P C 0.284 177.563 177.300 -0.036 0.000 1.148 148 P CA 0.970 64.043 63.100 -0.045 0.000 0.803 148 P CB 0.688 32.361 31.700 -0.043 0.000 0.782 149 E N -0.968 119.210 120.200 -0.037 0.000 2.336 149 E HA 0.256 4.607 4.350 0.001 0.000 0.267 149 E C 1.321 177.906 176.600 -0.025 0.000 0.906 149 E CA -0.682 55.701 56.400 -0.027 0.000 0.781 149 E CB 1.919 31.605 29.700 -0.024 0.000 1.261 149 E HN -0.111 nan 8.360 nan 0.000 0.436 150 I N -1.300 119.261 120.570 -0.015 0.000 2.208 150 I HA -0.138 4.033 4.170 0.001 0.000 0.245 150 I C 1.432 177.546 176.117 -0.004 0.000 1.097 150 I CA 1.556 62.851 61.300 -0.008 0.000 1.363 150 I CB -0.172 37.828 38.000 -0.001 0.000 1.051 150 I HN 0.333 nan 8.210 nan 0.000 0.413 151 A N 0.661 123.478 122.820 -0.005 0.000 2.684 151 A HA 0.271 4.592 4.320 0.001 0.000 0.288 151 A C 0.576 178.155 177.584 -0.009 0.000 1.337 151 A CA -0.322 51.715 52.037 0.000 0.000 0.946 151 A CB -0.453 18.550 19.000 0.005 0.000 1.093 151 A HN 0.616 nan 8.150 nan 0.000 0.543 152 Q N 0.562 120.348 119.800 -0.024 0.000 2.256 152 Q HA 0.330 4.671 4.340 0.001 0.000 0.257 152 Q C -0.531 175.430 176.000 -0.065 0.000 0.936 152 Q CA -0.427 55.351 55.803 -0.042 0.000 0.903 152 Q CB 0.973 29.680 28.738 -0.052 0.000 1.263 152 Q HN 0.553 nan 8.270 nan 0.000 0.440 153 E N 3.691 123.844 120.200 -0.078 0.000 2.301 153 E HA 0.290 4.641 4.350 0.001 0.000 0.275 153 E C -2.237 174.195 176.600 -0.279 0.000 1.030 153 E CA -2.032 54.291 56.400 -0.129 0.000 0.852 153 E CB 0.999 30.661 29.700 -0.063 0.000 1.060 153 E HN 0.474 nan 8.360 nan 0.000 0.401 154 P HA -0.015 nan 4.420 nan 0.000 0.269 154 P C -0.623 176.235 177.300 -0.735 0.000 1.215 154 P CA -0.226 62.497 63.100 -0.628 0.000 0.780 154 P CB 0.420 31.624 31.700 -0.827 0.000 0.898 155 N N 1.543 119.992 118.700 -0.418 0.000 2.605 155 N HA 0.006 4.747 4.740 0.001 0.000 0.258 155 N C 0.294 175.622 175.510 -0.304 0.000 1.156 155 N CA 0.203 53.096 53.050 -0.263 0.000 1.008 155 N CB -0.492 37.957 38.487 -0.064 0.000 1.354 155 N HN 0.280 nan 8.380 nan 0.000 0.509 156 Y N 1.027 121.179 120.300 -0.245 0.000 2.274 156 Y HA -0.117 4.433 4.550 0.001 0.000 0.290 156 Y C 2.229 178.065 175.900 -0.107 0.000 1.145 156 Y CA 0.935 58.810 58.100 -0.375 0.000 1.203 156 Y CB -0.131 38.080 38.460 -0.416 0.000 0.984 156 Y HN 0.547 nan 8.280 nan 0.000 0.533 157 E N 0.118 120.363 120.200 0.074 0.000 2.051 157 E HA -0.219 4.132 4.350 0.001 0.000 0.192 157 E C 2.371 178.962 176.600 -0.015 0.000 0.991 157 E CA 1.143 57.575 56.400 0.053 0.000 0.799 157 E CB -0.177 29.545 29.700 0.036 0.000 0.748 157 E HN 0.389 nan 8.360 nan 0.000 0.449 158 A N 1.080 123.857 122.820 -0.072 0.000 1.898 158 A HA -0.069 4.251 4.320 0.001 0.000 0.216 158 A C 2.376 179.665 177.584 -0.492 0.000 1.181 158 A CA 1.704 53.643 52.037 -0.163 0.000 0.620 158 A CB -0.719 18.266 19.000 -0.025 0.000 0.819 158 A HN 0.414 nan 8.150 nan 0.000 0.442 159 A N -0.213 122.256 122.820 -0.586 0.000 1.902 159 A HA -0.042 4.279 4.320 0.001 0.000 0.217 159 A C 2.151 179.630 177.584 -0.175 0.000 1.181 159 A CA 1.476 53.120 52.037 -0.656 0.000 0.623 159 A CB -0.579 18.369 19.000 -0.086 0.000 0.818 159 A HN 0.473 nan 8.150 nan 0.000 0.443 160 L N -0.940 120.303 121.223 0.032 0.000 2.093 160 L HA -0.173 4.167 4.340 0.001 0.000 0.208 160 L C 3.067 179.926 176.870 -0.018 0.000 1.085 160 L CA 0.956 55.830 54.840 0.057 0.000 0.755 160 L CB -0.514 41.618 42.059 0.122 0.000 0.904 160 L HN 0.452 nan 8.230 nan 0.000 0.435 161 A N -0.004 122.785 122.820 -0.050 0.000 1.930 161 A HA -0.114 4.207 4.320 0.001 0.000 0.217 161 A C 2.510 180.070 177.584 -0.040 0.000 1.175 161 A CA 1.576 53.592 52.037 -0.036 0.000 0.627 161 A CB -0.545 18.436 19.000 -0.031 0.000 0.815 161 A HN 0.389 nan 8.150 nan 0.000 0.443 162 A N -0.415 122.348 122.820 -0.095 0.000 1.930 162 A HA 0.054 4.375 4.320 0.001 0.000 0.217 162 A C 2.144 179.726 177.584 -0.004 0.000 1.175 162 A CA 1.305 53.321 52.037 -0.035 0.000 0.627 162 A CB -0.512 18.463 19.000 -0.042 0.000 0.815 162 A HN 0.448 nan 8.150 nan 0.000 0.443 163 L N -0.637 120.573 121.223 -0.022 0.000 2.017 163 L HA -0.117 4.223 4.340 0.001 0.000 0.208 163 L C 2.826 179.696 176.870 -0.000 0.000 1.073 163 L CA 1.208 56.046 54.840 -0.002 0.000 0.745 163 L CB -0.699 41.348 42.059 -0.021 0.000 0.894 163 L HN 0.473 nan 8.230 nan 0.000 0.432 164 G N -0.756 108.041 108.800 -0.006 0.000 2.432 164 G HA2 -0.237 3.724 3.960 0.001 0.000 0.219 164 G HA3 -0.237 3.724 3.960 0.001 0.000 0.219 164 G C 1.641 176.546 174.900 0.008 0.000 1.135 164 G CA 0.750 45.850 45.100 -0.001 0.000 0.767 164 G HN 0.482 nan 8.290 nan 0.000 0.550 165 A N 0.159 122.986 122.820 0.012 0.000 2.119 165 A HA 0.220 4.541 4.320 0.001 0.000 0.216 165 A C 2.100 179.700 177.584 0.026 0.000 1.152 165 A CA 2.005 54.054 52.037 0.020 0.000 0.708 165 A CB -0.190 18.825 19.000 0.025 0.000 0.805 165 A HN 0.559 nan 8.150 nan 0.000 0.460 166 T N -3.283 111.289 114.554 0.029 0.000 3.339 166 T HA 0.357 4.708 4.350 0.001 0.000 0.292 166 T C 0.545 175.265 174.700 0.034 0.000 1.012 166 T CA 0.442 62.564 62.100 0.036 0.000 0.937 166 T CB -0.523 68.376 68.868 0.050 0.000 1.164 166 T HN 0.273 nan 8.240 nan 0.000 0.509 167 S N 0.000 115.715 115.700 0.025 0.000 2.498 167 S HA 0.000 4.471 4.470 0.001 0.000 0.327 167 S CA 0.000 58.213 58.200 0.022 0.000 1.107 167 S CB 0.000 63.208 63.200 0.013 0.000 0.593 167 S HN 0.000 nan 8.310 nan 0.000 0.517