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 3d2c_1_J DATA FIRST_RESID 3 DATA SEQUENCE HNPVVMVHGI GGSSSNFEGI KSYLVSQGWS RDKLYAVDFW DKTGTNYNNG DATA SEQUENCE PVLSRFVQKV LDETGAKKVD IVAHSMGGAN TLYYIKYLDG GNKVANVVTL DATA SEQUENCE GGANRLTTDK APPGTDPNQK ILYTSIYSSD DMIVMNYLSR LDGARNVQIH DATA SEQUENCE GVGHMGLLYS SQVYSLIKEG LNGGGQNTN 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.306 175.328 -0.037 0.000 0.993 3 H CA 0.000 55.934 56.048 -0.190 0.000 1.023 3 H CB 0.000 29.454 29.762 -0.512 0.000 1.292 4 N N 2.606 121.414 118.700 0.179 0.000 2.424 4 N HA 0.171 4.910 4.740 -0.000 0.000 0.257 4 N C -2.425 173.196 175.510 0.184 0.000 1.250 4 N CA -1.580 51.550 53.050 0.135 0.000 0.946 4 N CB 0.456 39.007 38.487 0.107 0.000 1.175 4 N HN 0.295 nan 8.380 nan 0.000 0.477 5 P HA 0.091 nan 4.420 nan 0.000 0.272 5 P C -0.620 176.800 177.300 0.200 0.000 1.223 5 P CA -0.092 63.140 63.100 0.219 0.000 0.784 5 P CB 0.664 32.482 31.700 0.197 0.000 0.923 6 V N 3.396 123.444 119.914 0.223 0.000 2.459 6 V HA 0.288 4.407 4.120 -0.000 0.000 0.295 6 V C 0.038 176.212 176.094 0.133 0.000 1.029 6 V CA -0.578 61.794 62.300 0.120 0.000 0.874 6 V CB 1.959 33.790 31.823 0.012 0.000 0.985 6 V HN 0.199 nan 8.190 nan 0.000 0.438 7 V N 6.229 126.183 119.914 0.066 0.000 2.384 7 V HA 0.469 4.589 4.120 -0.000 0.000 0.287 7 V C -0.009 176.002 176.094 -0.138 0.000 1.020 7 V CA -0.373 61.970 62.300 0.072 0.000 0.850 7 V CB 1.515 33.411 31.823 0.123 0.000 0.987 7 V HN 0.837 nan 8.190 nan 0.000 0.436 8 M N 5.201 124.606 119.600 -0.326 0.000 2.180 8 M HA 0.528 5.008 4.480 -0.000 0.000 0.350 8 M C -0.900 174.974 176.300 -0.711 0.000 1.125 8 M CA -0.572 54.246 55.300 -0.804 0.000 1.031 8 M CB 1.806 33.517 32.600 -1.482 0.000 1.623 8 M HN 0.348 nan 8.290 nan 0.000 0.451 9 V N 3.021 122.662 119.914 -0.454 0.000 2.334 9 V HA 0.268 4.388 4.120 -0.000 0.000 0.281 9 V C -0.199 176.046 176.094 0.250 0.000 1.016 9 V CA -0.894 61.319 62.300 -0.145 0.000 0.832 9 V CB 0.344 32.162 31.823 -0.008 0.000 0.999 9 V HN 0.902 nan 8.190 nan 0.000 0.439 10 H N 2.787 122.067 119.070 0.349 0.000 2.581 10 H HA 0.780 5.336 4.556 -0.001 0.000 0.369 10 H C 0.511 176.040 175.328 0.334 0.000 1.351 10 H CA 0.142 56.443 56.048 0.421 0.000 1.434 10 H CB 0.794 30.717 29.762 0.268 0.000 1.558 10 H HN 0.642 nan 8.280 nan 0.000 0.608 11 G N -0.341 108.780 108.800 0.535 0.000 2.671 11 G HA2 0.404 4.363 3.960 -0.000 0.000 0.275 11 G HA3 0.404 4.363 3.960 -0.000 0.000 0.275 11 G C -0.345 174.786 174.900 0.386 0.000 1.368 11 G CA -1.210 44.095 45.100 0.341 0.000 1.044 11 G HN 0.723 nan 8.290 nan 0.000 0.543 12 I N 1.062 121.749 120.570 0.194 0.000 2.668 12 I HA 0.212 4.382 4.170 -0.000 0.000 0.285 12 I C 1.577 177.776 176.117 0.136 0.000 1.168 12 I CA 1.693 63.075 61.300 0.138 0.000 1.424 12 I CB 0.628 38.658 38.000 0.050 0.000 1.377 12 I HN 0.899 nan 8.210 nan 0.000 0.560 13 G N 4.145 113.013 108.800 0.113 0.000 2.184 13 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.264 13 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.264 13 G C 0.531 175.438 174.900 0.011 0.000 0.975 13 G CA 0.068 45.203 45.100 0.059 0.000 0.642 13 G HN 0.995 nan 8.290 nan 0.000 0.536 14 G N -1.028 107.780 108.800 0.013 0.000 2.525 14 G HA2 0.734 4.694 3.960 -0.000 0.000 0.287 14 G HA3 0.734 4.694 3.960 -0.000 0.000 0.287 14 G C -0.007 174.476 174.900 -0.695 0.000 1.350 14 G CA 0.746 45.743 45.100 -0.171 0.000 1.039 14 G HN 1.493 nan 8.290 nan 0.000 0.513 15 S N -2.694 112.599 115.700 -0.678 0.000 2.565 15 S HA 0.371 4.841 4.470 -0.000 0.000 0.269 15 S C 1.168 175.676 174.600 -0.153 0.000 1.153 15 S CA 0.472 58.347 58.200 -0.541 0.000 0.835 15 S CB 1.080 64.145 63.200 -0.225 0.000 1.122 15 S HN 1.305 nan 8.310 nan 0.000 0.462 16 S N 1.753 117.463 115.700 0.016 0.000 2.469 16 S HA -0.099 4.371 4.470 -0.000 0.000 0.238 16 S C 1.735 176.426 174.600 0.151 0.000 0.998 16 S CA 1.573 59.872 58.200 0.166 0.000 0.957 16 S CB -0.788 62.454 63.200 0.069 0.000 0.764 16 S HN 1.216 nan 8.310 nan 0.000 0.514 17 S N 2.025 117.752 115.700 0.044 0.000 2.522 17 S HA 0.055 4.525 4.470 -0.000 0.000 0.227 17 S C 1.421 176.019 174.600 -0.003 0.000 0.986 17 S CA 0.280 58.500 58.200 0.035 0.000 0.929 17 S CB -0.572 62.637 63.200 0.015 0.000 0.769 17 S HN 0.484 nan 8.310 nan 0.000 0.529 18 N N 1.380 120.016 118.700 -0.107 0.000 2.364 18 N HA 0.036 4.776 4.740 -0.000 0.000 0.183 18 N C 0.313 175.494 175.510 -0.549 0.000 1.022 18 N CA 0.888 53.741 53.050 -0.328 0.000 0.883 18 N CB -0.539 37.615 38.487 -0.554 0.000 0.965 18 N HN 0.543 nan 8.380 nan 0.000 0.438 19 F N 1.036 120.910 119.950 -0.127 0.000 2.693 19 F HA 0.216 4.742 4.527 -0.001 0.000 0.303 19 F C 1.751 177.469 175.800 -0.136 0.000 1.097 19 F CA -0.145 57.753 58.000 -0.170 0.000 1.330 19 F CB 0.269 39.194 39.000 -0.125 0.000 1.067 19 F HN -0.145 nan 8.300 nan 0.000 0.565 20 E N 0.385 120.615 120.200 0.049 0.000 2.110 20 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 20 E C 2.504 179.136 176.600 0.053 0.000 0.988 20 E CA 1.171 57.611 56.400 0.066 0.000 0.804 20 E CB -0.619 29.138 29.700 0.096 0.000 0.745 20 E HN 0.463 nan 8.360 nan 0.000 0.458 21 G N 1.154 109.985 108.800 0.052 0.000 2.404 21 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.215 21 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.215 21 G C 1.768 176.566 174.900 -0.170 0.000 1.174 21 G CA 0.480 45.638 45.100 0.095 0.000 0.780 21 G HN 0.192 nan 8.290 nan 0.000 0.537 22 I N 0.321 120.711 120.570 -0.300 0.000 2.315 22 I HA -0.129 4.041 4.170 -0.000 0.000 0.248 22 I C 2.808 178.773 176.117 -0.254 0.000 1.117 22 I CA 1.026 62.062 61.300 -0.439 0.000 1.404 22 I CB -0.090 37.786 38.000 -0.206 0.000 1.071 22 I HN 0.110 nan 8.210 nan 0.000 0.419 23 K N 0.368 120.694 120.400 -0.125 0.000 2.026 23 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 23 K C 2.335 178.879 176.600 -0.094 0.000 1.048 23 K CA 1.736 57.960 56.287 -0.105 0.000 0.929 23 K CB -0.235 32.237 32.500 -0.047 0.000 0.713 23 K HN 0.170 nan 8.250 nan 0.000 0.439 24 S N 0.585 116.255 115.700 -0.051 0.000 2.359 24 S HA -0.212 4.258 4.470 -0.000 0.000 0.224 24 S C 1.771 176.355 174.600 -0.027 0.000 1.035 24 S CA 1.493 59.685 58.200 -0.013 0.000 1.018 24 S CB -0.454 62.770 63.200 0.040 0.000 0.876 24 S HN 0.345 nan 8.310 nan 0.000 0.448 25 Y N 2.249 122.423 120.300 -0.210 0.000 2.097 25 Y HA -0.120 4.430 4.550 -0.000 0.000 0.282 25 Y C 1.929 177.710 175.900 -0.198 0.000 1.152 25 Y CA 1.367 59.328 58.100 -0.232 0.000 1.136 25 Y CB -0.575 37.549 38.460 -0.560 0.000 0.975 25 Y HN 0.141 nan 8.280 nan 0.000 0.498 26 L N -1.035 119.971 121.223 -0.362 0.000 2.083 26 L HA -0.235 4.105 4.340 -0.000 0.000 0.209 26 L C 2.361 179.162 176.870 -0.115 0.000 1.083 26 L CA 1.214 55.768 54.840 -0.476 0.000 0.752 26 L CB -0.785 40.889 42.059 -0.642 0.000 0.899 26 L HN 0.155 nan 8.230 nan 0.000 0.433 27 V N -0.179 119.694 119.914 -0.068 0.000 2.343 27 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 27 V C 2.687 178.784 176.094 0.004 0.000 1.051 27 V CA 2.013 64.326 62.300 0.023 0.000 1.036 27 V CB -0.588 31.236 31.823 0.001 0.000 0.654 27 V HN 0.650 nan 8.190 nan 0.000 0.451 28 S N -0.488 115.170 115.700 -0.070 0.000 2.447 28 S HA -0.184 4.285 4.470 -0.000 0.000 0.233 28 S C 1.691 176.243 174.600 -0.080 0.000 1.006 28 S CA 0.871 59.031 58.200 -0.066 0.000 0.957 28 S CB -0.271 62.889 63.200 -0.067 0.000 0.773 28 S HN 0.580 nan 8.310 nan 0.000 0.507 29 Q N 0.510 120.235 119.800 -0.125 0.000 2.360 29 Q HA 0.324 4.664 4.340 -0.000 0.000 0.202 29 Q C 1.374 177.494 176.000 0.200 0.000 0.915 29 Q CA 0.694 56.492 55.803 -0.008 0.000 0.943 29 Q CB 0.400 29.056 28.738 -0.138 0.000 1.064 29 Q HN 0.808 nan 8.270 nan 0.000 0.511 30 G N -0.935 107.974 108.800 0.181 0.000 2.229 30 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.189 30 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.189 30 G C -0.261 174.720 174.900 0.135 0.000 1.000 30 G CA -0.644 44.523 45.100 0.111 0.000 0.663 30 G HN 0.186 nan 8.290 nan 0.000 0.493 31 W N 1.442 122.736 121.300 -0.010 0.000 2.202 31 W HA 0.620 5.280 4.660 -0.000 0.000 0.332 31 W C 0.763 177.275 176.519 -0.012 0.000 1.263 31 W CA 0.212 57.561 57.345 0.006 0.000 1.223 31 W CB 1.468 30.847 29.460 -0.135 0.000 1.128 31 W HN 0.172 nan 8.180 nan 0.000 0.573 32 S N 2.648 118.457 115.700 0.181 0.000 2.505 32 S HA 0.065 4.535 4.470 -0.000 0.000 0.276 32 S C 1.339 175.972 174.600 0.055 0.000 1.274 32 S CA -0.324 57.926 58.200 0.082 0.000 1.053 32 S CB 0.661 63.888 63.200 0.045 0.000 0.919 32 S HN 0.529 nan 8.310 nan 0.000 0.490 33 R N 2.805 123.313 120.500 0.013 0.000 2.103 33 R HA -0.159 4.181 4.340 -0.000 0.000 0.242 33 R C 1.002 177.239 176.300 -0.105 0.000 1.142 33 R CA 2.423 58.502 56.100 -0.034 0.000 0.960 33 R CB -0.335 29.947 30.300 -0.030 0.000 0.858 33 R HN 0.871 nan 8.270 nan 0.000 0.439 34 D N -0.738 119.601 120.400 -0.103 0.000 2.349 34 D HA -0.058 4.581 4.640 -0.000 0.000 0.224 34 D C 0.584 176.717 176.300 -0.279 0.000 1.029 34 D CA 0.438 54.327 54.000 -0.186 0.000 0.879 34 D CB 0.273 41.017 40.800 -0.093 0.000 0.906 34 D HN 0.018 nan 8.370 nan 0.000 0.528 35 K N 0.236 120.543 120.400 -0.156 0.000 2.440 35 K HA 0.267 4.586 4.320 -0.000 0.000 0.206 35 K C -0.263 176.327 176.600 -0.016 0.000 1.025 35 K CA -0.178 56.102 56.287 -0.011 0.000 1.135 35 K CB 1.011 33.578 32.500 0.112 0.000 0.856 35 K HN 0.281 nan 8.250 nan 0.000 0.502 36 L N 1.262 122.323 121.223 -0.270 0.000 2.325 36 L HA 0.432 4.772 4.340 -0.000 0.000 0.281 36 L C -1.041 175.642 176.870 -0.311 0.000 1.004 36 L CA -1.005 53.746 54.840 -0.148 0.000 0.823 36 L CB 0.897 42.890 42.059 -0.109 0.000 1.236 36 L HN -0.041 nan 8.230 nan 0.000 0.415 37 Y N 1.522 121.839 120.300 0.028 0.000 2.499 37 Y HA 0.768 5.318 4.550 -0.001 0.000 0.347 37 Y C 0.035 175.979 175.900 0.074 0.000 0.987 37 Y CA -0.993 57.179 58.100 0.121 0.000 1.044 37 Y CB 2.280 40.863 38.460 0.204 0.000 1.245 37 Y HN 0.527 nan 8.280 nan 0.000 0.461 38 A N 1.772 124.723 122.820 0.218 0.000 2.359 38 A HA 0.653 4.972 4.320 -0.000 0.000 0.303 38 A C -1.340 176.046 177.584 -0.330 0.000 1.066 38 A CA -0.750 51.225 52.037 -0.104 0.000 0.730 38 A CB 1.142 20.117 19.000 -0.041 0.000 1.211 38 A HN 0.641 nan 8.150 nan 0.000 0.439 39 V N 1.842 121.262 119.914 -0.823 0.000 3.083 39 V HA 0.430 4.550 4.120 -0.000 0.000 0.306 39 V C -0.711 174.988 176.094 -0.659 0.000 1.077 39 V CA -0.273 61.286 62.300 -1.234 0.000 1.073 39 V CB 1.482 32.344 31.823 -1.602 0.000 1.081 39 V HN 0.852 nan 8.190 nan 0.000 0.474 40 D N 3.725 123.811 120.400 -0.523 0.000 2.549 40 D HA 0.322 4.962 4.640 -0.000 0.000 0.251 40 D C -1.253 174.972 176.300 -0.126 0.000 1.153 40 D CA -0.007 53.897 54.000 -0.159 0.000 0.861 40 D CB 1.498 42.292 40.800 -0.010 0.000 1.207 40 D HN 0.325 nan 8.370 nan 0.000 0.543 41 F N 2.366 122.434 119.950 0.197 0.000 2.394 41 F HA 0.209 4.736 4.527 -0.000 0.000 0.340 41 F C 1.678 177.520 175.800 0.070 0.000 1.105 41 F CA -1.079 56.909 58.000 -0.020 0.000 1.124 41 F CB 0.689 39.565 39.000 -0.206 0.000 1.145 41 F HN 0.481 nan 8.300 nan 0.000 0.505 42 W N 0.308 121.767 121.300 0.265 0.000 2.576 42 W HA 0.030 4.690 4.660 -0.000 0.000 0.270 42 W C 0.042 176.643 176.519 0.136 0.000 1.255 42 W CA 0.137 57.578 57.345 0.160 0.000 1.314 42 W CB -0.437 29.091 29.460 0.112 0.000 1.101 42 W HN 0.339 nan 8.180 nan 0.000 0.595 43 D N 2.856 122.898 120.400 -0.596 0.000 2.348 43 D HA 0.008 4.648 4.640 -0.000 0.000 0.259 43 D C 1.229 177.425 176.300 -0.172 0.000 1.296 43 D CA 0.288 53.943 54.000 -0.575 0.000 0.931 43 D CB 1.049 41.219 40.800 -1.051 0.000 1.067 43 D HN -0.190 nan 8.370 nan 0.000 0.503 44 K N 1.662 122.060 120.400 -0.003 0.000 2.362 44 K HA -0.074 4.245 4.320 -0.000 0.000 0.200 44 K C 1.740 178.334 176.600 -0.010 0.000 1.046 44 K CA 0.751 57.059 56.287 0.035 0.000 0.952 44 K CB -0.350 32.190 32.500 0.066 0.000 0.753 44 K HN 0.535 nan 8.250 nan 0.000 0.466 45 T N -2.748 111.768 114.554 -0.063 0.000 3.067 45 T HA 0.095 4.445 4.350 -0.000 0.000 0.261 45 T C 1.350 175.973 174.700 -0.128 0.000 1.110 45 T CA 0.748 62.803 62.100 -0.075 0.000 1.113 45 T CB -0.079 68.749 68.868 -0.067 0.000 0.917 45 T HN 0.289 nan 8.240 nan 0.000 0.499 46 G N 2.307 110.987 108.800 -0.201 0.000 2.198 46 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.260 46 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.260 46 G C 0.176 174.868 174.900 -0.347 0.000 1.025 46 G CA 0.417 45.348 45.100 -0.282 0.000 0.769 46 G HN 1.221 nan 8.290 nan 0.000 0.507 47 T N -1.944 112.401 114.554 -0.348 0.000 2.901 47 T HA 0.369 4.719 4.350 -0.000 0.000 0.301 47 T C 1.513 175.901 174.700 -0.521 0.000 1.012 47 T CA 0.136 62.017 62.100 -0.365 0.000 1.135 47 T CB 1.209 69.951 68.868 -0.211 0.000 0.936 47 T HN 0.094 nan 8.240 nan 0.000 0.539 48 N N 1.647 119.921 118.700 -0.711 0.000 2.104 48 N HA -0.118 4.621 4.740 -0.000 0.000 0.190 48 N C 1.496 176.482 175.510 -0.874 0.000 1.024 48 N CA 1.354 53.822 53.050 -0.970 0.000 0.853 48 N CB -0.620 36.934 38.487 -1.555 0.000 1.008 48 N HN 0.752 nan 8.380 nan 0.000 0.424 49 Y N 1.477 121.467 120.300 -0.518 0.000 2.193 49 Y HA -0.123 4.427 4.550 -0.001 0.000 0.285 49 Y C 2.151 177.967 175.900 -0.139 0.000 1.166 49 Y CA 0.951 58.900 58.100 -0.253 0.000 1.181 49 Y CB -0.506 37.863 38.460 -0.152 0.000 0.976 49 Y HN 0.165 nan 8.280 nan 0.000 0.520 50 N N -0.653 117.993 118.700 -0.091 0.000 2.349 50 N HA -0.054 4.685 4.740 -0.000 0.000 0.180 50 N C 1.365 176.729 175.510 -0.243 0.000 1.024 50 N CA 0.870 53.848 53.050 -0.120 0.000 0.869 50 N CB -0.647 37.641 38.487 -0.332 0.000 1.022 50 N HN 0.473 nan 8.380 nan 0.000 0.433 51 N N 0.613 119.006 118.700 -0.511 0.000 2.244 51 N HA -0.079 4.661 4.740 -0.000 0.000 0.183 51 N C 1.819 177.157 175.510 -0.286 0.000 1.016 51 N CA 0.808 53.412 53.050 -0.744 0.000 0.866 51 N CB -0.045 37.564 38.487 -1.462 0.000 0.980 51 N HN 0.202 nan 8.380 nan 0.000 0.430 52 G N 2.343 111.066 108.800 -0.129 0.000 2.514 52 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 52 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 52 G C -0.822 174.203 174.900 0.209 0.000 1.198 52 G CA 0.738 45.958 45.100 0.200 0.000 0.780 52 G HN 0.287 nan 8.290 nan 0.000 0.565 53 P HA -0.032 nan 4.420 nan 0.000 0.215 53 P C 2.168 179.573 177.300 0.174 0.000 1.153 53 P CA 0.842 64.062 63.100 0.200 0.000 0.853 53 P CB -0.091 31.729 31.700 0.200 0.000 0.788 54 V N -0.368 119.658 119.914 0.186 0.000 2.287 54 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 54 V C 2.386 178.597 176.094 0.196 0.000 1.053 54 V CA 1.735 64.178 62.300 0.239 0.000 1.027 54 V CB -1.294 30.729 31.823 0.334 0.000 0.646 54 V HN 0.062 nan 8.190 nan 0.000 0.447 55 L N 0.257 121.585 121.223 0.175 0.000 2.012 55 L HA -0.162 4.177 4.340 -0.000 0.000 0.210 55 L C 2.674 179.421 176.870 -0.204 0.000 1.073 55 L CA 2.475 57.309 54.840 -0.008 0.000 0.748 55 L CB -0.961 41.047 42.059 -0.085 0.000 0.891 55 L HN 0.362 nan 8.230 nan 0.000 0.431 56 S N -0.534 115.036 115.700 -0.217 0.000 2.368 56 S HA -0.278 4.191 4.470 -0.000 0.000 0.226 56 S C 2.194 176.814 174.600 0.032 0.000 1.044 56 S CA 1.801 59.947 58.200 -0.091 0.000 1.062 56 S CB -0.293 63.043 63.200 0.226 0.000 0.931 56 S HN 0.571 nan 8.310 nan 0.000 0.440 57 R N -0.974 119.577 120.500 0.086 0.000 2.096 57 R HA -0.049 4.291 4.340 -0.000 0.000 0.235 57 R C 2.134 178.472 176.300 0.063 0.000 1.127 57 R CA 1.529 57.681 56.100 0.086 0.000 0.968 57 R CB -0.582 29.788 30.300 0.116 0.000 0.861 57 R HN 0.521 nan 8.270 nan 0.000 0.440 58 F N 1.202 121.109 119.950 -0.070 0.000 2.075 58 F HA -0.210 4.317 4.527 -0.000 0.000 0.297 58 F C 2.183 177.887 175.800 -0.160 0.000 1.113 58 F CA 1.311 59.244 58.000 -0.111 0.000 1.218 58 F CB -0.306 38.614 39.000 -0.132 0.000 0.984 58 F HN -0.295 nan 8.300 nan 0.000 0.472 59 V N 0.097 119.983 119.914 -0.048 0.000 2.332 59 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 59 V C 2.338 178.354 176.094 -0.130 0.000 1.055 59 V CA 2.136 64.370 62.300 -0.110 0.000 1.038 59 V CB -0.812 30.992 31.823 -0.031 0.000 0.651 59 V HN 0.351 nan 8.190 nan 0.000 0.450 60 Q N 0.708 120.469 119.800 -0.064 0.000 2.050 60 Q HA -0.227 4.112 4.340 -0.000 0.000 0.202 60 Q C 2.244 178.170 176.000 -0.123 0.000 0.980 60 Q CA 2.153 57.927 55.803 -0.048 0.000 0.840 60 Q CB -0.462 28.278 28.738 0.004 0.000 0.898 60 Q HN 0.618 nan 8.270 nan 0.000 0.424 61 K N -0.912 119.376 120.400 -0.186 0.000 2.057 61 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 61 K C 1.856 178.248 176.600 -0.346 0.000 1.049 61 K CA 1.488 57.631 56.287 -0.239 0.000 0.931 61 K CB -0.093 32.239 32.500 -0.280 0.000 0.714 61 K HN 0.157 nan 8.250 nan 0.000 0.440 62 V N 1.822 121.415 119.914 -0.536 0.000 2.343 62 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 62 V C 2.300 178.191 176.094 -0.340 0.000 1.051 62 V CA 1.561 63.457 62.300 -0.674 0.000 1.036 62 V CB -0.338 30.951 31.823 -0.891 0.000 0.654 62 V HN 0.326 nan 8.190 nan 0.000 0.451 63 L N -0.374 120.717 121.223 -0.219 0.000 2.027 63 L HA -0.157 4.183 4.340 -0.000 0.000 0.206 63 L C 2.415 179.234 176.870 -0.086 0.000 1.074 63 L CA 1.590 56.362 54.840 -0.112 0.000 0.745 63 L CB -0.795 41.224 42.059 -0.066 0.000 0.898 63 L HN 0.338 nan 8.230 nan 0.000 0.433 64 D N -0.107 120.237 120.400 -0.093 0.000 2.097 64 D HA -0.229 4.411 4.640 -0.000 0.000 0.195 64 D C 2.010 178.275 176.300 -0.058 0.000 0.989 64 D CA 1.270 55.232 54.000 -0.063 0.000 0.827 64 D CB -0.096 40.669 40.800 -0.059 0.000 0.966 64 D HN 0.391 nan 8.370 nan 0.000 0.456 65 E N 0.167 120.317 120.200 -0.085 0.000 2.150 65 E HA -0.143 4.206 4.350 -0.000 0.000 0.193 65 E C 1.729 178.320 176.600 -0.015 0.000 0.985 65 E CA 1.595 57.965 56.400 -0.050 0.000 0.814 65 E CB 0.187 29.848 29.700 -0.066 0.000 0.752 65 E HN 0.362 nan 8.360 nan 0.000 0.466 66 T N -4.097 110.441 114.554 -0.027 0.000 3.040 66 T HA 0.241 4.591 4.350 -0.000 0.000 0.252 66 T C 1.520 176.220 174.700 0.001 0.000 1.064 66 T CA 0.635 62.743 62.100 0.013 0.000 1.110 66 T CB 0.484 69.373 68.868 0.034 0.000 0.921 66 T HN 0.286 nan 8.240 nan 0.000 0.480 67 G N 1.605 110.395 108.800 -0.017 0.000 2.143 67 G HA2 0.002 3.961 3.960 -0.000 0.000 0.248 67 G HA3 0.002 3.961 3.960 -0.000 0.000 0.248 67 G C 0.233 175.128 174.900 -0.010 0.000 0.991 67 G CA 0.013 45.105 45.100 -0.013 0.000 0.689 67 G HN 1.168 nan 8.290 nan 0.000 0.522 68 A N -0.382 122.433 122.820 -0.009 0.000 2.322 68 A HA 0.742 5.061 4.320 -0.000 0.000 0.269 68 A C 1.353 178.934 177.584 -0.005 0.000 1.094 68 A CA 0.562 52.598 52.037 -0.001 0.000 0.807 68 A CB 0.511 19.518 19.000 0.011 0.000 1.047 68 A HN 0.283 nan 8.150 nan 0.000 0.487 69 K N 0.556 120.955 120.400 -0.001 0.000 2.076 69 K HA 0.012 4.331 4.320 -0.000 0.000 0.204 69 K C 0.104 176.707 176.600 0.004 0.000 1.051 69 K CA 1.089 57.375 56.287 -0.001 0.000 0.949 69 K CB -0.052 32.447 32.500 -0.002 0.000 0.726 69 K HN 0.618 nan 8.250 nan 0.000 0.443 70 K N 0.651 121.057 120.400 0.010 0.000 2.482 70 K HA 0.335 4.655 4.320 -0.000 0.000 0.257 70 K C -0.906 175.712 176.600 0.030 0.000 0.969 70 K CA -0.733 55.565 56.287 0.019 0.000 0.842 70 K CB 2.847 35.356 32.500 0.014 0.000 1.359 70 K HN -0.115 nan 8.250 nan 0.000 0.441 71 V N -2.076 117.862 119.914 0.040 0.000 3.019 71 V HA 0.595 4.715 4.120 -0.000 0.000 0.317 71 V C -0.877 175.250 176.094 0.055 0.000 1.094 71 V CA -0.774 61.557 62.300 0.051 0.000 1.000 71 V CB 1.924 33.770 31.823 0.039 0.000 1.060 71 V HN 0.598 nan 8.190 nan 0.000 0.443 72 D N 1.081 121.520 120.400 0.064 0.000 2.272 72 D HA 0.733 5.373 4.640 -0.000 0.000 0.247 72 D C -0.682 175.634 176.300 0.027 0.000 0.990 72 D CA -0.099 53.927 54.000 0.042 0.000 0.931 72 D CB 2.302 43.142 40.800 0.066 0.000 1.195 72 D HN 0.650 nan 8.370 nan 0.000 0.477 73 I N 0.489 121.060 120.570 0.002 0.000 2.619 73 I HA 0.296 4.465 4.170 -0.000 0.000 0.292 73 I C -0.908 175.191 176.117 -0.030 0.000 1.100 73 I CA -0.963 60.331 61.300 -0.010 0.000 1.043 73 I CB 2.502 40.523 38.000 0.036 0.000 1.239 73 I HN -0.099 nan 8.210 nan 0.000 0.420 74 V N 4.827 124.693 119.914 -0.081 0.000 2.407 74 V HA 0.730 4.850 4.120 -0.000 0.000 0.291 74 V C -0.067 176.014 176.094 -0.023 0.000 1.018 74 V CA -0.416 61.855 62.300 -0.048 0.000 0.842 74 V CB 1.440 33.206 31.823 -0.095 0.000 0.996 74 V HN 0.813 nan 8.190 nan 0.000 0.426 75 A N 3.609 126.494 122.820 0.109 0.000 2.365 75 A HA 0.766 5.085 4.320 -0.000 0.000 0.318 75 A C -0.865 176.904 177.584 0.308 0.000 1.091 75 A CA -0.580 51.576 52.037 0.197 0.000 0.763 75 A CB 1.264 20.351 19.000 0.146 0.000 1.248 75 A HN 0.920 nan 8.150 nan 0.000 0.442 76 H N 1.707 120.941 119.070 0.273 0.000 2.492 76 H HA 0.500 5.055 4.556 -0.000 0.000 0.345 76 H C 0.965 176.382 175.328 0.148 0.000 1.136 76 H CA 0.593 56.735 56.048 0.158 0.000 1.202 76 H CB 1.630 31.427 29.762 0.059 0.000 1.524 76 H HN 1.051 nan 8.280 nan 0.000 0.506 77 S N 2.555 118.018 115.700 -0.395 0.000 4.137 77 S HA -0.393 4.076 4.470 -0.000 0.000 0.541 77 S C 1.657 176.243 174.600 -0.024 0.000 1.855 77 S CA 2.179 60.275 58.200 -0.173 0.000 4.197 77 S CB -0.904 62.198 63.200 -0.164 0.000 0.627 77 S HN 0.800 nan 8.310 nan 0.000 0.490 78 M N 2.427 122.024 119.600 -0.004 0.000 2.446 78 M HA 0.122 4.601 4.480 -0.000 0.000 0.263 78 M C 1.806 178.106 176.300 -0.000 0.000 1.066 78 M CA 2.318 57.607 55.300 -0.017 0.000 1.087 78 M CB -1.199 31.379 32.600 -0.036 0.000 1.406 78 M HN 0.572 nan 8.290 nan 0.000 0.459 79 G N -0.970 107.872 108.800 0.070 0.000 2.450 79 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.220 79 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.220 79 G C 1.511 176.471 174.900 0.100 0.000 1.130 79 G CA 0.732 45.904 45.100 0.119 0.000 0.760 79 G HN 0.608 nan 8.290 nan 0.000 0.557 80 G N 1.172 110.025 108.800 0.087 0.000 2.421 80 G HA2 0.012 3.972 3.960 -0.000 0.000 0.216 80 G HA3 0.012 3.972 3.960 -0.000 0.000 0.216 80 G C 2.064 177.012 174.900 0.079 0.000 1.171 80 G CA 1.573 46.730 45.100 0.094 0.000 0.775 80 G HN 0.627 nan 8.290 nan 0.000 0.543 81 A N 1.360 124.199 122.820 0.032 0.000 1.877 81 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 81 A C 2.313 179.921 177.584 0.040 0.000 1.186 81 A CA 1.975 54.020 52.037 0.014 0.000 0.620 81 A CB -0.520 18.449 19.000 -0.052 0.000 0.822 81 A HN 0.358 nan 8.150 nan 0.000 0.443 82 N N -0.126 118.567 118.700 -0.011 0.000 2.069 82 N HA -0.121 4.619 4.740 -0.000 0.000 0.191 82 N C 1.767 177.381 175.510 0.173 0.000 1.031 82 N CA 2.014 55.056 53.050 -0.015 0.000 0.852 82 N CB -1.015 37.374 38.487 -0.164 0.000 1.018 82 N HN 0.501 nan 8.380 nan 0.000 0.423 83 T N 2.169 116.830 114.554 0.177 0.000 2.708 83 T HA -0.020 4.329 4.350 -0.000 0.000 0.266 83 T C 2.169 177.044 174.700 0.291 0.000 1.037 83 T CA 0.722 62.974 62.100 0.254 0.000 1.146 83 T CB -0.283 68.706 68.868 0.203 0.000 0.865 83 T HN 0.140 nan 8.240 nan 0.000 0.435 84 L N -0.436 120.924 121.223 0.229 0.000 2.083 84 L HA -0.085 4.254 4.340 -0.000 0.000 0.209 84 L C 2.361 179.361 176.870 0.215 0.000 1.083 84 L CA 1.403 56.361 54.840 0.196 0.000 0.752 84 L CB -0.584 41.553 42.059 0.132 0.000 0.899 84 L HN 0.271 nan 8.230 nan 0.000 0.433 85 Y N -0.027 120.367 120.300 0.157 0.000 2.097 85 Y HA -0.389 4.160 4.550 -0.001 0.000 0.282 85 Y C 2.720 178.770 175.900 0.250 0.000 1.152 85 Y CA 1.929 60.164 58.100 0.225 0.000 1.136 85 Y CB -0.651 37.851 38.460 0.071 0.000 0.975 85 Y HN 0.191 nan 8.280 nan 0.000 0.498 86 Y N 0.348 120.740 120.300 0.154 0.000 2.165 86 Y HA -0.267 4.283 4.550 -0.001 0.000 0.286 86 Y C 2.038 177.936 175.900 -0.003 0.000 1.155 86 Y CA 1.964 60.104 58.100 0.067 0.000 1.164 86 Y CB -0.701 37.840 38.460 0.135 0.000 0.978 86 Y HN 0.231 nan 8.280 nan 0.000 0.513 87 I N 0.040 120.484 120.570 -0.210 0.000 2.233 87 I HA -0.226 3.944 4.170 -0.000 0.000 0.243 87 I C 2.568 178.519 176.117 -0.278 0.000 1.093 87 I CA 1.636 62.747 61.300 -0.314 0.000 1.380 87 I CB -0.368 37.602 38.000 -0.051 0.000 1.067 87 I HN 0.129 nan 8.210 nan 0.000 0.413 88 K N 0.432 120.681 120.400 -0.251 0.000 2.044 88 K HA -0.124 4.196 4.320 -0.000 0.000 0.204 88 K C 1.728 177.928 176.600 -0.666 0.000 1.049 88 K CA 1.496 57.505 56.287 -0.464 0.000 0.945 88 K CB 0.037 32.198 32.500 -0.566 0.000 0.724 88 K HN 0.218 nan 8.250 nan 0.000 0.440 89 Y N 0.023 120.113 120.300 -0.350 0.000 2.449 89 Y HA 0.246 4.796 4.550 -0.001 0.000 0.254 89 Y C 0.922 176.627 175.900 -0.325 0.000 1.140 89 Y CA -0.418 57.454 58.100 -0.379 0.000 1.272 89 Y CB 0.507 38.618 38.460 -0.581 0.000 1.114 89 Y HN -0.074 nan 8.280 nan 0.000 0.525 90 L N -0.401 120.698 121.223 -0.206 0.000 2.798 90 L HA 0.240 4.580 4.340 -0.000 0.000 0.230 90 L C 0.846 177.621 176.870 -0.158 0.000 1.868 90 L CA -0.528 54.253 54.840 -0.098 0.000 2.126 90 L CB 0.230 42.329 42.059 0.067 0.000 2.569 90 L HN -0.021 nan 8.230 nan 0.000 0.592 91 D N -0.358 119.972 120.400 -0.117 0.000 2.358 91 D HA 0.009 4.648 4.640 -0.000 0.000 0.224 91 D C 1.261 177.367 176.300 -0.323 0.000 1.123 91 D CA 0.353 54.274 54.000 -0.131 0.000 0.833 91 D CB 0.260 41.073 40.800 0.022 0.000 0.946 91 D HN 0.588 nan 8.370 nan 0.000 0.505 92 G N 1.060 109.347 108.800 -0.854 0.000 2.448 92 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.218 92 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.218 92 G C 1.627 176.283 174.900 -0.406 0.000 1.135 92 G CA 0.468 44.935 45.100 -1.055 0.000 0.784 92 G HN 0.391 nan 8.290 nan 0.000 0.543 93 G N 1.849 110.461 108.800 -0.313 0.000 2.661 93 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.224 93 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.224 93 G C 1.372 176.206 174.900 -0.111 0.000 1.114 93 G CA 1.638 46.632 45.100 -0.177 0.000 0.751 93 G HN 0.692 nan 8.290 nan 0.000 0.609 94 N N -1.342 117.300 118.700 -0.096 0.000 2.241 94 N HA 0.142 4.881 4.740 -0.000 0.000 0.238 94 N C 0.752 176.243 175.510 -0.031 0.000 1.244 94 N CA -0.139 52.879 53.050 -0.053 0.000 0.880 94 N CB 0.337 38.799 38.487 -0.042 0.000 1.179 94 N HN 0.287 nan 8.380 nan 0.000 0.513 95 K N 0.082 120.466 120.400 -0.028 0.000 2.413 95 K HA 0.301 4.621 4.320 -0.000 0.000 0.204 95 K C -0.604 176.023 176.600 0.046 0.000 1.041 95 K CA -0.017 56.284 56.287 0.023 0.000 1.082 95 K CB 1.651 34.196 32.500 0.075 0.000 0.871 95 K HN -0.060 nan 8.250 nan 0.000 0.535 96 V N 0.507 120.428 119.914 0.013 0.000 2.638 96 V HA 0.384 4.504 4.120 -0.000 0.000 0.306 96 V C 0.168 176.244 176.094 -0.031 0.000 1.052 96 V CA -0.566 61.743 62.300 0.014 0.000 0.885 96 V CB 1.609 33.448 31.823 0.027 0.000 0.999 96 V HN 0.166 nan 8.190 nan 0.000 0.424 97 A N 3.926 126.729 122.820 -0.029 0.000 1.963 97 A HA 0.389 4.709 4.320 -0.000 0.000 0.211 97 A C 0.710 178.238 177.584 -0.093 0.000 1.380 97 A CA 0.291 52.302 52.037 -0.044 0.000 0.690 97 A CB 0.131 19.128 19.000 -0.005 0.000 1.060 97 A HN 0.687 nan 8.150 nan 0.000 0.498 98 N N -0.103 118.555 118.700 -0.071 0.000 2.362 98 N HA 0.531 5.271 4.740 -0.000 0.000 0.298 98 N C -1.587 173.842 175.510 -0.134 0.000 1.048 98 N CA -0.073 52.915 53.050 -0.103 0.000 0.858 98 N CB 2.356 40.835 38.487 -0.013 0.000 1.218 98 N HN 0.055 nan 8.380 nan 0.000 0.488 99 V N 1.697 121.474 119.914 -0.229 0.000 2.588 99 V HA 0.480 4.600 4.120 -0.000 0.000 0.304 99 V C -0.357 175.715 176.094 -0.036 0.000 1.042 99 V CA -0.743 61.461 62.300 -0.159 0.000 0.877 99 V CB 2.216 33.863 31.823 -0.294 0.000 0.996 99 V HN 0.331 nan 8.190 nan 0.000 0.425 100 V N 3.462 123.391 119.914 0.024 0.000 2.525 100 V HA 0.622 4.741 4.120 -0.000 0.000 0.299 100 V C 0.046 176.198 176.094 0.096 0.000 1.034 100 V CA -0.457 61.879 62.300 0.060 0.000 0.863 100 V CB 2.218 34.057 31.823 0.027 0.000 0.999 100 V HN 1.019 nan 8.190 nan 0.000 0.423 101 T N 3.263 117.895 114.554 0.130 0.000 2.888 101 T HA 0.832 5.181 4.350 -0.000 0.000 0.284 101 T C -0.770 174.017 174.700 0.145 0.000 1.017 101 T CA -0.725 61.463 62.100 0.146 0.000 1.022 101 T CB 1.561 70.520 68.868 0.151 0.000 1.013 101 T HN 0.392 nan 8.240 nan 0.000 0.465 102 L N 2.379 123.702 121.223 0.167 0.000 2.316 102 L HA 0.623 4.963 4.340 -0.000 0.000 0.280 102 L C 1.203 178.164 176.870 0.152 0.000 1.006 102 L CA -0.974 53.969 54.840 0.171 0.000 0.836 102 L CB 1.184 43.372 42.059 0.215 0.000 1.221 102 L HN 1.161 nan 8.230 nan 0.000 0.418 103 G N 2.231 111.133 108.800 0.169 0.000 2.341 103 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.292 103 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.292 103 G C 0.578 175.554 174.900 0.127 0.000 1.021 103 G CA 0.211 45.424 45.100 0.188 0.000 0.905 103 G HN 0.963 nan 8.290 nan 0.000 0.508 104 G N -0.670 108.192 108.800 0.103 0.000 2.398 104 G HA2 0.595 4.554 3.960 -0.000 0.000 0.246 104 G HA3 0.595 4.554 3.960 -0.000 0.000 0.246 104 G C 0.754 175.663 174.900 0.016 0.000 1.289 104 G CA 0.445 45.580 45.100 0.058 0.000 0.869 104 G HN 1.599 nan 8.290 nan 0.000 0.543 105 A N 3.040 125.857 122.820 -0.005 0.000 3.197 105 A HA 0.194 4.514 4.320 -0.000 0.000 0.263 105 A C 1.650 179.210 177.584 -0.039 0.000 1.524 105 A CA -0.527 51.489 52.037 -0.034 0.000 1.176 105 A CB -0.414 18.559 19.000 -0.043 0.000 1.096 105 A HN 0.636 nan 8.150 nan 0.000 0.655 106 N N 1.153 119.829 118.700 -0.040 0.000 2.104 106 N HA -0.175 4.565 4.740 -0.000 0.000 0.190 106 N C 1.357 176.828 175.510 -0.065 0.000 1.024 106 N CA 1.208 54.234 53.050 -0.040 0.000 0.853 106 N CB -0.222 38.240 38.487 -0.041 0.000 1.008 106 N HN 0.616 nan 8.380 nan 0.000 0.424 107 R N 0.622 121.054 120.500 -0.113 0.000 2.357 107 R HA 0.091 4.431 4.340 -0.000 0.000 0.202 107 R C 1.626 177.892 176.300 -0.056 0.000 1.047 107 R CA 0.124 56.152 56.100 -0.119 0.000 1.034 107 R CB -0.191 29.971 30.300 -0.230 0.000 0.875 107 R HN 0.259 nan 8.270 nan 0.000 0.473 108 L N -0.829 120.366 121.223 -0.047 0.000 2.478 108 L HA -0.053 4.287 4.340 -0.000 0.000 0.223 108 L C 1.444 178.289 176.870 -0.041 0.000 1.140 108 L CA 0.938 55.751 54.840 -0.045 0.000 0.842 108 L CB 0.175 42.196 42.059 -0.063 0.000 0.953 108 L HN 0.143 nan 8.230 nan 0.000 0.452 109 T N -3.043 111.506 114.554 -0.008 0.000 3.098 109 T HA 0.090 4.440 4.350 -0.000 0.000 0.246 109 T C 0.584 175.338 174.700 0.090 0.000 0.983 109 T CA 0.471 62.604 62.100 0.055 0.000 1.094 109 T CB 0.778 69.717 68.868 0.118 0.000 1.035 109 T HN 0.161 nan 8.240 nan 0.000 0.456 110 T N 1.184 115.761 114.554 0.037 0.000 2.786 110 T HA 0.368 4.718 4.350 -0.000 0.000 0.316 110 T C -1.342 173.326 174.700 -0.054 0.000 1.503 110 T CA -0.441 61.668 62.100 0.015 0.000 1.019 110 T CB 1.742 70.624 68.868 0.023 0.000 1.415 110 T HN 0.154 nan 8.240 nan 0.000 0.496 111 D N 0.910 121.269 120.400 -0.068 0.000 2.398 111 D HA 0.240 4.880 4.640 -0.000 0.000 0.210 111 D C 0.038 176.267 176.300 -0.119 0.000 1.094 111 D CA -0.008 53.926 54.000 -0.111 0.000 0.839 111 D CB 0.305 41.044 40.800 -0.102 0.000 0.963 111 D HN 0.382 nan 8.370 nan 0.000 0.506 112 K N 0.544 120.873 120.400 -0.118 0.000 2.345 112 K HA 0.652 4.972 4.320 -0.000 0.000 0.255 112 K C -0.803 175.661 176.600 -0.226 0.000 0.934 112 K CA -0.992 55.210 56.287 -0.142 0.000 0.801 112 K CB 2.588 35.027 32.500 -0.101 0.000 1.137 112 K HN 0.017 nan 8.250 nan 0.000 0.424 113 A N 4.594 127.219 122.820 -0.324 0.000 2.505 113 A HA 0.163 4.483 4.320 -0.000 0.000 0.271 113 A C -2.244 175.083 177.584 -0.429 0.000 1.112 113 A CA -0.810 50.828 52.037 -0.664 0.000 0.781 113 A CB -0.738 17.801 19.000 -0.768 0.000 1.059 113 A HN 0.345 nan 8.150 nan 0.000 0.508 114 P HA 0.091 nan 4.420 nan 0.000 0.263 114 P C -1.967 175.375 177.300 0.069 0.000 1.195 114 P CA -0.810 62.232 63.100 -0.098 0.000 0.762 114 P CB 0.471 32.134 31.700 -0.061 0.000 0.799 115 P HA -0.038 nan 4.420 nan 0.000 0.217 115 P C 0.603 177.934 177.300 0.051 0.000 1.151 115 P CA 1.384 64.521 63.100 0.062 0.000 0.828 115 P CB -0.120 31.586 31.700 0.009 0.000 0.788 116 G N -1.642 107.160 108.800 0.002 0.000 2.466 116 G HA2 -0.052 3.907 3.960 -0.000 0.000 0.316 116 G HA3 -0.052 3.907 3.960 -0.000 0.000 0.316 116 G C 0.084 174.956 174.900 -0.047 0.000 1.270 116 G CA 0.009 45.091 45.100 -0.029 0.000 0.982 116 G HN 0.210 nan 8.290 nan 0.000 0.506 117 T N -2.888 111.634 114.554 -0.053 0.000 3.288 117 T HA 0.428 4.778 4.350 -0.000 0.000 0.293 117 T C -0.222 174.457 174.700 -0.035 0.000 1.008 117 T CA 0.832 62.902 62.100 -0.049 0.000 0.929 117 T CB 0.616 69.447 68.868 -0.062 0.000 1.152 117 T HN 0.660 nan 8.240 nan 0.000 0.517 118 D N 2.182 122.565 120.400 -0.028 0.000 2.443 118 D HA 0.312 4.952 4.640 -0.000 0.000 0.221 118 D C -1.752 174.539 176.300 -0.015 0.000 1.097 118 D CA -2.167 51.820 54.000 -0.021 0.000 0.865 118 D CB 2.098 42.887 40.800 -0.019 0.000 1.034 118 D HN -0.015 nan 8.370 nan 0.000 0.511 119 P HA -0.133 nan 4.420 nan 0.000 0.217 119 P C 0.714 178.009 177.300 -0.008 0.000 1.151 119 P CA 1.280 64.373 63.100 -0.011 0.000 0.849 119 P CB 0.293 31.987 31.700 -0.011 0.000 0.787 120 N N -1.967 116.728 118.700 -0.008 0.000 2.354 120 N HA -0.047 4.693 4.740 -0.000 0.000 0.179 120 N C 0.390 175.898 175.510 -0.004 0.000 1.021 120 N CA 0.370 53.416 53.050 -0.006 0.000 0.887 120 N CB 0.082 38.566 38.487 -0.006 0.000 0.974 120 N HN 0.124 nan 8.380 nan 0.000 0.437 121 Q N 0.968 120.765 119.800 -0.005 0.000 2.292 121 Q HA 0.264 4.604 4.340 -0.000 0.000 0.270 121 Q C -1.209 174.790 176.000 -0.001 0.000 1.024 121 Q CA -0.266 55.535 55.803 -0.003 0.000 0.768 121 Q CB 2.274 31.008 28.738 -0.007 0.000 1.250 121 Q HN 0.037 nan 8.270 nan 0.000 0.447 122 K N 3.498 123.904 120.400 0.009 0.000 2.201 122 K HA 0.398 4.717 4.320 -0.000 0.000 0.278 122 K C -0.083 176.530 176.600 0.022 0.000 1.027 122 K CA -0.471 55.830 56.287 0.025 0.000 0.909 122 K CB 0.713 33.236 32.500 0.038 0.000 1.062 122 K HN 0.610 nan 8.250 nan 0.000 0.465 123 I N 5.510 126.098 120.570 0.029 0.000 2.683 123 I HA -0.062 4.108 4.170 -0.000 0.000 0.286 123 I C 0.205 176.273 176.117 -0.083 0.000 1.175 123 I CA 0.143 61.402 61.300 -0.067 0.000 1.429 123 I CB 0.239 38.184 38.000 -0.093 0.000 1.371 123 I HN 0.419 nan 8.210 nan 0.000 0.569 124 L N 7.118 128.222 121.223 -0.198 0.000 2.325 124 L HA 0.428 4.768 4.340 -0.000 0.000 0.279 124 L C -0.987 175.708 176.870 -0.293 0.000 1.054 124 L CA -0.613 54.169 54.840 -0.096 0.000 0.804 124 L CB 0.941 42.981 42.059 -0.030 0.000 1.200 124 L HN 0.410 nan 8.230 nan 0.000 0.436 125 Y N 0.147 120.464 120.300 0.029 0.000 2.462 125 Y HA 0.469 5.019 4.550 -0.000 0.000 0.346 125 Y C -0.042 175.880 175.900 0.037 0.000 0.976 125 Y CA -0.803 57.317 58.100 0.034 0.000 1.044 125 Y CB 2.444 40.923 38.460 0.031 0.000 1.230 125 Y HN 0.347 nan 8.280 nan 0.000 0.455 126 T N 1.617 116.281 114.554 0.183 0.000 2.906 126 T HA 0.263 4.612 4.350 -0.000 0.000 0.302 126 T C -0.776 174.003 174.700 0.132 0.000 1.002 126 T CA -0.807 61.366 62.100 0.122 0.000 0.988 126 T CB 1.024 69.932 68.868 0.067 0.000 0.972 126 T HN 0.499 nan 8.240 nan 0.000 0.447 127 S N 4.308 120.092 115.700 0.141 0.000 2.423 127 S HA 0.586 5.056 4.470 -0.000 0.000 0.317 127 S C -0.095 174.580 174.600 0.125 0.000 1.065 127 S CA -0.730 57.578 58.200 0.180 0.000 1.111 127 S CB -0.293 63.050 63.200 0.239 0.000 0.968 127 S HN 0.570 nan 8.310 nan 0.000 0.474 128 I N 6.469 127.085 120.570 0.077 0.000 2.359 128 I HA 0.488 4.658 4.170 -0.000 0.000 0.294 128 I C -0.822 175.324 176.117 0.049 0.000 0.987 128 I CA -0.945 60.310 61.300 -0.075 0.000 1.225 128 I CB 1.019 38.991 38.000 -0.047 0.000 1.366 128 I HN 0.701 nan 8.210 nan 0.000 0.466 129 Y N 2.654 122.956 120.300 0.003 0.000 2.552 129 Y HA 0.634 5.184 4.550 -0.000 0.000 0.337 129 Y C -0.655 175.237 175.900 -0.014 0.000 1.094 129 Y CA -1.248 56.861 58.100 0.015 0.000 1.028 129 Y CB 1.222 39.697 38.460 0.024 0.000 1.321 129 Y HN 0.406 nan 8.280 nan 0.000 0.456 130 S N 0.623 116.430 115.700 0.178 0.000 2.475 130 S HA 0.357 4.827 4.470 -0.000 0.000 0.298 130 S C 0.839 175.538 174.600 0.166 0.000 1.119 130 S CA -0.053 58.202 58.200 0.090 0.000 1.085 130 S CB 0.956 64.198 63.200 0.069 0.000 1.028 130 S HN 1.030 nan 8.310 nan 0.000 0.489 131 S N 2.580 118.378 115.700 0.164 0.000 2.474 131 S HA -0.021 4.449 4.470 -0.000 0.000 0.235 131 S C 0.474 175.168 174.600 0.157 0.000 0.997 131 S CA 0.720 59.047 58.200 0.212 0.000 0.949 131 S CB -0.206 63.196 63.200 0.336 0.000 0.766 131 S HN 0.773 nan 8.310 nan 0.000 0.517 132 D N 1.521 122.004 120.400 0.139 0.000 2.388 132 D HA 0.146 4.786 4.640 -0.000 0.000 0.221 132 D C -0.463 175.894 176.300 0.096 0.000 1.133 132 D CA 0.030 54.092 54.000 0.103 0.000 0.831 132 D CB -0.036 40.820 40.800 0.093 0.000 0.962 132 D HN 0.377 nan 8.370 nan 0.000 0.502 133 D N 1.321 121.788 120.400 0.113 0.000 2.339 133 D HA 0.017 4.656 4.640 -0.000 0.000 0.256 133 D C 1.244 177.585 176.300 0.069 0.000 1.214 133 D CA -0.166 53.909 54.000 0.124 0.000 0.877 133 D CB 0.943 41.844 40.800 0.169 0.000 1.111 133 D HN -0.136 nan 8.370 nan 0.000 0.478 134 M N 3.896 123.528 119.600 0.053 0.000 2.595 134 M HA -0.024 4.456 4.480 -0.000 0.000 0.248 134 M C 1.122 177.399 176.300 -0.040 0.000 1.119 134 M CA 0.186 55.494 55.300 0.013 0.000 1.079 134 M CB 0.091 32.703 32.600 0.021 0.000 1.472 134 M HN 0.468 nan 8.290 nan 0.000 0.501 135 I N -0.770 119.736 120.570 -0.107 0.000 2.729 135 I HA 0.102 4.272 4.170 -0.000 0.000 0.256 135 I C 0.850 176.815 176.117 -0.253 0.000 1.115 135 I CA 0.674 61.823 61.300 -0.252 0.000 1.446 135 I CB -0.416 37.246 38.000 -0.564 0.000 1.176 135 I HN -0.146 nan 8.210 nan 0.000 0.446 136 V N 3.337 123.103 119.914 -0.245 0.000 2.378 136 V HA 0.325 4.445 4.120 -0.000 0.000 0.288 136 V C 0.295 176.366 176.094 -0.038 0.000 1.016 136 V CA -0.527 61.694 62.300 -0.131 0.000 0.840 136 V CB 1.440 33.198 31.823 -0.108 0.000 0.994 136 V HN 0.165 nan 8.190 nan 0.000 0.431 137 M N 3.363 122.951 119.600 -0.020 0.000 2.250 137 M HA 0.090 4.570 4.480 -0.000 0.000 0.337 137 M C 1.431 177.716 176.300 -0.025 0.000 1.161 137 M CA 0.580 55.886 55.300 0.010 0.000 1.088 137 M CB -0.050 32.584 32.600 0.056 0.000 1.639 137 M HN 0.628 nan 8.290 nan 0.000 0.447 138 N N 1.019 119.688 118.700 -0.053 0.000 2.205 138 N HA -0.224 4.516 4.740 -0.000 0.000 0.186 138 N C 1.527 176.853 175.510 -0.307 0.000 1.015 138 N CA 0.977 53.868 53.050 -0.265 0.000 0.862 138 N CB -0.161 38.203 38.487 -0.205 0.000 0.986 138 N HN 0.633 nan 8.380 nan 0.000 0.429 139 Y N 1.884 122.061 120.300 -0.204 0.000 2.151 139 Y HA -0.180 4.370 4.550 -0.000 0.000 0.284 139 Y C 1.859 177.665 175.900 -0.155 0.000 1.166 139 Y CA 1.361 59.365 58.100 -0.160 0.000 1.163 139 Y CB -0.200 38.202 38.460 -0.096 0.000 0.974 139 Y HN 0.018 nan 8.280 nan 0.000 0.511 140 L N -0.953 120.161 121.223 -0.181 0.000 2.217 140 L HA -0.148 4.191 4.340 -0.000 0.000 0.211 140 L C 2.418 179.143 176.870 -0.243 0.000 1.107 140 L CA 1.121 55.821 54.840 -0.233 0.000 0.783 140 L CB -0.512 41.512 42.059 -0.058 0.000 0.919 140 L HN 0.145 nan 8.230 nan 0.000 0.442 141 S N -0.764 114.783 115.700 -0.256 0.000 2.377 141 S HA 0.016 4.486 4.470 -0.000 0.000 0.223 141 S C 0.834 175.300 174.600 -0.224 0.000 1.030 141 S CA 0.314 58.392 58.200 -0.203 0.000 0.970 141 S CB -0.087 63.002 63.200 -0.184 0.000 0.830 141 S HN 0.323 nan 8.310 nan 0.000 0.473 142 R N 1.339 121.599 120.500 -0.401 0.000 2.480 142 R HA 0.155 4.494 4.340 -0.000 0.000 0.303 142 R C -0.746 175.454 176.300 -0.167 0.000 0.985 142 R CA 0.369 56.329 56.100 -0.234 0.000 1.051 142 R CB -0.019 30.126 30.300 -0.259 0.000 0.935 142 R HN 0.289 nan 8.270 nan 0.000 0.410 143 L N 3.401 124.578 121.223 -0.076 0.000 2.322 143 L HA 0.230 4.569 4.340 -0.000 0.000 0.281 143 L C -0.325 176.492 176.870 -0.089 0.000 1.014 143 L CA -0.943 53.831 54.840 -0.110 0.000 0.815 143 L CB 1.874 43.857 42.059 -0.127 0.000 1.247 143 L HN 0.500 nan 8.230 nan 0.000 0.421 144 D N 2.856 123.194 120.400 -0.104 0.000 2.417 144 D HA 0.250 4.890 4.640 -0.000 0.000 0.250 144 D C 1.045 177.300 176.300 -0.074 0.000 1.166 144 D CA 1.164 55.121 54.000 -0.072 0.000 0.881 144 D CB 1.441 42.201 40.800 -0.067 0.000 1.164 144 D HN 0.850 nan 8.370 nan 0.000 0.467 145 G N 1.126 109.905 108.800 -0.035 0.000 2.175 145 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.244 145 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.244 145 G C 0.458 175.363 174.900 0.008 0.000 0.982 145 G CA 0.285 45.373 45.100 -0.019 0.000 0.641 145 G HN 0.838 nan 8.290 nan 0.000 0.527 146 A N -0.380 122.443 122.820 0.005 0.000 2.248 146 A HA 0.846 5.166 4.320 -0.000 0.000 0.316 146 A C 0.602 178.236 177.584 0.082 0.000 1.101 146 A CA 0.111 52.190 52.037 0.069 0.000 0.875 146 A CB 0.633 19.668 19.000 0.059 0.000 1.207 146 A HN 0.701 nan 8.150 nan 0.000 0.504 147 R N 1.673 122.236 120.500 0.105 0.000 2.296 147 R HA 0.126 4.466 4.340 -0.000 0.000 0.327 147 R C -1.121 175.227 176.300 0.080 0.000 1.137 147 R CA -0.287 55.860 56.100 0.078 0.000 1.020 147 R CB -0.242 30.098 30.300 0.067 0.000 1.110 147 R HN 0.708 nan 8.270 nan 0.000 0.499 148 N N 3.712 122.467 118.700 0.092 0.000 2.419 148 N HA 0.150 4.890 4.740 -0.000 0.000 0.264 148 N C -1.044 174.449 175.510 -0.028 0.000 1.031 148 N CA -0.189 52.948 53.050 0.145 0.000 0.951 148 N CB 2.136 40.793 38.487 0.283 0.000 1.101 148 N HN 0.219 nan 8.380 nan 0.000 0.488 149 V N 2.480 122.230 119.914 -0.273 0.000 2.407 149 V HA 0.246 4.366 4.120 -0.000 0.000 0.291 149 V C 0.144 175.750 176.094 -0.813 0.000 1.018 149 V CA -0.775 61.295 62.300 -0.384 0.000 0.842 149 V CB 1.737 33.423 31.823 -0.227 0.000 0.996 149 V HN 0.558 nan 8.190 nan 0.000 0.426 150 Q N 4.993 124.418 119.800 -0.625 0.000 2.257 150 Q HA 0.711 5.051 4.340 -0.000 0.000 0.255 150 Q C -0.711 174.991 176.000 -0.497 0.000 0.920 150 Q CA -0.468 54.968 55.803 -0.612 0.000 0.927 150 Q CB 1.730 30.372 28.738 -0.159 0.000 1.229 150 Q HN 0.888 nan 8.270 nan 0.000 0.433 151 I N -0.551 119.712 120.570 -0.512 0.000 3.264 151 I HA 0.626 4.795 4.170 -0.000 0.000 0.309 151 I C -0.828 174.853 176.117 -0.727 0.000 1.099 151 I CA -1.051 59.906 61.300 -0.571 0.000 0.989 151 I CB 2.182 40.015 38.000 -0.278 0.000 1.250 151 I HN 0.570 nan 8.210 nan 0.000 0.478 152 H N -0.050 119.013 119.070 -0.011 0.000 2.949 152 H HA 0.426 4.981 4.556 -0.001 0.000 0.356 152 H C 0.463 175.790 175.328 -0.000 0.000 1.212 152 H CA -0.262 55.790 56.048 0.006 0.000 1.136 152 H CB 1.769 31.535 29.762 0.007 0.000 1.869 152 H HN 1.071 nan 8.280 nan 0.000 0.556 153 G N 0.341 109.227 108.800 0.143 0.000 2.175 153 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.265 153 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.265 153 G C -0.176 174.747 174.900 0.039 0.000 0.979 153 G CA 0.621 45.764 45.100 0.071 0.000 0.663 153 G HN 0.424 nan 8.290 nan 0.000 0.533 154 V N 0.283 120.220 119.914 0.038 0.000 2.495 154 V HA 0.799 4.919 4.120 -0.000 0.000 0.298 154 V C 1.063 177.188 176.094 0.051 0.000 1.031 154 V CA -0.273 62.040 62.300 0.022 0.000 0.871 154 V CB 1.607 33.424 31.823 -0.009 0.000 0.988 154 V HN 0.645 nan 8.190 nan 0.000 0.432 155 G N 0.478 109.311 108.800 0.053 0.000 2.580 155 G HA2 0.259 4.219 3.960 -0.000 0.000 0.278 155 G HA3 0.259 4.219 3.960 -0.000 0.000 0.278 155 G C 0.605 175.581 174.900 0.128 0.000 1.212 155 G CA -0.006 45.148 45.100 0.090 0.000 0.939 155 G HN 0.904 nan 8.290 nan 0.000 0.513 156 H N 0.165 119.283 119.070 0.080 0.000 2.352 156 H HA -0.081 4.474 4.556 -0.000 0.000 0.299 156 H C 2.375 177.829 175.328 0.210 0.000 1.097 156 H CA 2.325 58.449 56.048 0.128 0.000 1.311 156 H CB 0.136 29.954 29.762 0.093 0.000 1.377 156 H HN 0.322 nan 8.280 nan 0.000 0.504 157 M N -0.637 119.017 119.600 0.090 0.000 2.334 157 M HA 0.155 4.635 4.480 -0.000 0.000 0.266 157 M C 2.423 178.710 176.300 -0.022 0.000 1.082 157 M CA 1.209 56.507 55.300 -0.003 0.000 1.141 157 M CB -0.419 32.220 32.600 0.065 0.000 1.380 157 M HN 0.377 nan 8.290 nan 0.000 0.440 158 G N -0.341 108.476 108.800 0.028 0.000 2.501 158 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.220 158 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.220 158 G C 1.466 176.351 174.900 -0.026 0.000 1.114 158 G CA 0.658 45.776 45.100 0.031 0.000 0.757 158 G HN 0.460 nan 8.290 nan 0.000 0.559 159 L N -0.256 120.926 121.223 -0.067 0.000 2.127 159 L HA -0.033 4.307 4.340 -0.000 0.000 0.211 159 L C 2.658 179.420 176.870 -0.180 0.000 1.089 159 L CA 0.592 55.376 54.840 -0.094 0.000 0.757 159 L CB -0.303 41.736 42.059 -0.033 0.000 0.899 159 L HN 0.211 nan 8.230 nan 0.000 0.434 160 L N -1.771 119.245 121.223 -0.344 0.000 2.456 160 L HA -0.173 4.166 4.340 -0.000 0.000 0.224 160 L C 1.142 177.638 176.870 -0.623 0.000 1.148 160 L CA 0.954 55.447 54.840 -0.578 0.000 0.825 160 L CB -0.199 41.303 42.059 -0.929 0.000 0.937 160 L HN 0.270 nan 8.230 nan 0.000 0.450 161 Y N -2.310 117.932 120.300 -0.097 0.000 2.626 161 Y HA 0.206 4.756 4.550 -0.001 0.000 0.248 161 Y C 1.137 176.710 175.900 -0.545 0.000 1.147 161 Y CA -0.537 57.473 58.100 -0.151 0.000 1.219 161 Y CB 0.532 38.929 38.460 -0.105 0.000 1.279 161 Y HN -0.123 nan 8.280 nan 0.000 0.541 162 S N 0.849 116.282 115.700 -0.446 0.000 2.455 162 S HA 0.083 4.553 4.470 -0.000 0.000 0.278 162 S C 1.524 175.604 174.600 -0.866 0.000 1.216 162 S CA 0.299 58.208 58.200 -0.484 0.000 1.055 162 S CB 0.605 63.653 63.200 -0.254 0.000 0.939 162 S HN 0.493 nan 8.310 nan 0.000 0.494 163 S N 4.336 119.597 115.700 -0.731 0.000 2.400 163 S HA -0.238 4.231 4.470 -0.000 0.000 0.232 163 S C 1.783 176.171 174.600 -0.354 0.000 1.025 163 S CA 1.393 59.215 58.200 -0.630 0.000 0.993 163 S CB -0.648 62.374 63.200 -0.296 0.000 0.808 163 S HN 0.895 nan 8.310 nan 0.000 0.478 164 Q N 0.575 120.222 119.800 -0.255 0.000 2.124 164 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 164 Q C 1.990 177.907 176.000 -0.139 0.000 0.977 164 Q CA 1.704 57.416 55.803 -0.151 0.000 0.850 164 Q CB -0.210 28.456 28.738 -0.121 0.000 0.901 164 Q HN 0.544 nan 8.270 nan 0.000 0.429 165 V N 0.267 120.077 119.914 -0.174 0.000 2.407 165 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 165 V C 1.941 178.020 176.094 -0.024 0.000 1.041 165 V CA 1.289 63.533 62.300 -0.093 0.000 1.040 165 V CB -0.753 31.022 31.823 -0.081 0.000 0.671 165 V HN 0.415 nan 8.190 nan 0.000 0.455 166 Y N 1.134 121.230 120.300 -0.341 0.000 2.114 166 Y HA -0.231 4.319 4.550 -0.001 0.000 0.282 166 Y C 2.921 178.566 175.900 -0.424 0.000 1.165 166 Y CA 1.356 59.084 58.100 -0.620 0.000 1.148 166 Y CB -1.383 36.331 38.460 -1.242 0.000 0.972 166 Y HN 0.242 nan 8.280 nan 0.000 0.504 167 S N 0.070 115.717 115.700 -0.089 0.000 2.382 167 S HA -0.153 4.317 4.470 -0.000 0.000 0.228 167 S C 2.191 176.825 174.600 0.057 0.000 1.027 167 S CA 1.206 59.439 58.200 0.054 0.000 0.991 167 S CB -0.570 62.653 63.200 0.037 0.000 0.823 167 S HN 0.363 nan 8.310 nan 0.000 0.469 168 L N 0.644 121.872 121.223 0.008 0.000 2.217 168 L HA 0.029 4.368 4.340 -0.000 0.000 0.211 168 L C 2.085 178.965 176.870 0.015 0.000 1.107 168 L CA 0.775 55.619 54.840 0.007 0.000 0.783 168 L CB -0.477 41.567 42.059 -0.026 0.000 0.919 168 L HN 0.293 nan 8.230 nan 0.000 0.442 169 I N 0.029 120.601 120.570 0.004 0.000 2.252 169 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 169 I C 2.697 178.796 176.117 -0.029 0.000 1.102 169 I CA 1.226 62.511 61.300 -0.024 0.000 1.385 169 I CB -0.243 37.716 38.000 -0.068 0.000 1.064 169 I HN 0.236 nan 8.210 nan 0.000 0.414 170 K N 1.318 121.733 120.400 0.026 0.000 2.063 170 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 170 K C 1.906 178.596 176.600 0.151 0.000 1.048 170 K CA 1.662 57.985 56.287 0.060 0.000 0.928 170 K CB 0.001 32.628 32.500 0.212 0.000 0.713 170 K HN 0.335 nan 8.250 nan 0.000 0.442 171 E N -0.637 119.634 120.200 0.118 0.000 2.077 171 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 171 E C 2.032 178.691 176.600 0.098 0.000 0.989 171 E CA 1.076 57.542 56.400 0.110 0.000 0.800 171 E CB -0.184 29.562 29.700 0.077 0.000 0.746 171 E HN 0.551 nan 8.360 nan 0.000 0.452 172 G N 1.361 110.202 108.800 0.068 0.000 2.421 172 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.216 172 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.216 172 G C 1.566 176.510 174.900 0.074 0.000 1.171 172 G CA 0.435 45.569 45.100 0.055 0.000 0.775 172 G HN 0.093 nan 8.290 nan 0.000 0.543 173 L N 0.478 121.755 121.223 0.090 0.000 2.265 173 L HA 0.008 4.348 4.340 -0.000 0.000 0.215 173 L C 1.532 178.564 176.870 0.270 0.000 1.117 173 L CA 0.462 55.401 54.840 0.166 0.000 0.782 173 L CB -0.241 41.903 42.059 0.142 0.000 0.914 173 L HN 0.118 nan 8.230 nan 0.000 0.441 174 N N 0.319 119.173 118.700 0.255 0.000 2.322 174 N HA 0.093 4.833 4.740 -0.000 0.000 0.216 174 N C 1.212 176.802 175.510 0.132 0.000 1.144 174 N CA 0.830 54.016 53.050 0.227 0.000 0.830 174 N CB 0.723 39.351 38.487 0.235 0.000 1.034 174 N HN 0.364 nan 8.380 nan 0.000 0.484 175 G N -0.451 108.413 108.800 0.107 0.000 2.179 175 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.260 175 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.260 175 G C 1.043 175.977 174.900 0.057 0.000 0.977 175 G CA 0.170 45.310 45.100 0.066 0.000 0.641 175 G HN 0.470 nan 8.290 nan 0.000 0.533 176 G N 0.630 109.470 108.800 0.067 0.000 2.708 176 G HA2 0.423 4.383 3.960 -0.000 0.000 0.210 176 G HA3 0.423 4.383 3.960 -0.000 0.000 0.210 176 G C 1.293 176.224 174.900 0.051 0.000 1.141 176 G CA 1.164 46.298 45.100 0.057 0.000 0.788 176 G HN 1.219 nan 8.290 nan 0.000 0.531 177 G N -0.863 107.966 108.800 0.047 0.000 2.394 177 G HA2 0.401 4.361 3.960 -0.000 0.000 0.256 177 G HA3 0.401 4.361 3.960 -0.000 0.000 0.256 177 G C -0.046 174.894 174.900 0.067 0.000 1.504 177 G CA 0.277 45.409 45.100 0.053 0.000 1.051 177 G HN 0.612 nan 8.290 nan 0.000 0.550 178 Q N -2.163 117.695 119.800 0.095 0.000 2.805 178 Q HA 0.219 4.558 4.340 -0.000 0.000 0.257 178 Q C -2.354 173.735 176.000 0.148 0.000 0.977 178 Q CA -0.736 55.126 55.803 0.098 0.000 0.901 178 Q CB 1.090 29.875 28.738 0.079 0.000 1.778 178 Q HN 0.558 nan 8.270 nan 0.000 0.441 179 N N 1.714 120.482 118.700 0.114 0.000 2.839 179 N HA 0.106 4.846 4.740 -0.000 0.000 0.230 179 N C -0.751 174.795 175.510 0.060 0.000 1.388 179 N CA 0.360 53.480 53.050 0.117 0.000 0.747 179 N CB 1.218 39.809 38.487 0.172 0.000 1.411 179 N HN 0.681 nan 8.380 nan 0.000 0.556 180 T N -1.419 113.159 114.554 0.040 0.000 3.434 180 T HA 0.218 4.568 4.350 -0.000 0.000 0.249 180 T C 0.586 175.292 174.700 0.011 0.000 1.050 180 T CA -0.180 61.935 62.100 0.024 0.000 0.952 180 T CB -0.209 68.672 68.868 0.022 0.000 1.046 180 T HN 0.154 nan 8.240 nan 0.000 0.590 181 N N 0.000 118.704 118.700 0.007 0.000 1.763 181 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 181 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 181 N CB 0.000 38.473 38.487 -0.023 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667