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 2vli_1_B DATA FIRST_RESID 4 DATA SEQUENCE RSPIIWINGP FGVGKTHTAH TLHERLPGSF VFEPEEXGQA LRKLTPGFSG DATA SEQUENCE DPQEHPXWIP LXLDALQYAS REAAGPLIVP VSISDTARHR RLXSGLKDRG DATA SEQUENCE LSVHHFTLIA PLNVVLERLR RDGQPQVNVG TVEDRLNELR GEQFQTHIDT DATA SEQUENCE AGLGTQQVAE QIAAQVGLTL APP 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.318 176.300 0.030 0.000 0.893 4 R CA 0.000 56.114 56.100 0.023 0.000 0.921 4 R CB 0.000 30.314 30.300 0.024 0.000 0.687 5 S N 3.227 118.948 115.700 0.036 0.000 2.060 5 S HA 0.358 4.829 4.470 0.001 0.000 0.156 5 S C -2.115 172.527 174.600 0.069 0.000 1.690 5 S CA -1.240 56.988 58.200 0.047 0.000 1.238 5 S CB 0.391 63.608 63.200 0.030 0.000 1.150 5 S HN 0.329 nan 8.310 nan 0.000 0.437 6 P HA 0.305 nan 4.420 nan 0.000 0.272 6 P C -0.594 176.806 177.300 0.167 0.000 1.230 6 P CA -0.408 62.784 63.100 0.153 0.000 0.788 6 P CB 0.710 32.474 31.700 0.107 0.000 0.949 7 I N 2.107 122.809 120.570 0.220 0.000 2.315 7 I HA 0.277 4.448 4.170 0.001 0.000 0.291 7 I C 0.517 176.831 176.117 0.328 0.000 1.006 7 I CA -0.502 60.931 61.300 0.222 0.000 1.265 7 I CB 0.476 38.574 38.000 0.164 0.000 1.387 7 I HN 0.100 nan 8.210 nan 0.000 0.475 8 I N 6.483 127.231 120.570 0.297 0.000 2.307 8 I HA 0.162 4.333 4.170 0.001 0.000 0.287 8 I C -0.638 175.718 176.117 0.399 0.000 1.054 8 I CA -0.316 61.199 61.300 0.359 0.000 1.218 8 I CB 0.697 38.846 38.000 0.249 0.000 1.398 8 I HN 0.622 nan 8.210 nan 0.000 0.475 9 W N 9.273 130.731 121.300 0.264 0.000 2.291 9 W HA 0.539 5.200 4.660 0.001 0.000 0.312 9 W C -1.522 175.184 176.519 0.312 0.000 1.061 9 W CA -0.840 56.643 57.345 0.230 0.000 1.296 9 W CB 1.098 30.663 29.460 0.175 0.000 1.223 9 W HN 0.327 nan 8.180 nan 0.000 0.421 10 I N 6.446 127.142 120.570 0.208 0.000 2.382 10 I HA 0.070 4.241 4.170 0.001 0.000 0.285 10 I C -0.017 176.177 176.117 0.129 0.000 1.007 10 I CA -0.571 60.879 61.300 0.250 0.000 1.142 10 I CB 1.141 39.237 38.000 0.159 0.000 1.289 10 I HN 0.288 nan 8.210 nan 0.000 0.453 11 N N 5.249 124.102 118.700 0.254 0.000 2.420 11 N HA 0.367 5.107 4.740 0.001 0.000 0.249 11 N C -0.208 175.382 175.510 0.134 0.000 1.033 11 N CA -0.238 52.933 53.050 0.201 0.000 0.944 11 N CB 1.398 40.087 38.487 0.336 0.000 1.113 11 N HN 0.719 nan 8.380 nan 0.000 0.502 12 G N 3.609 112.452 108.800 0.071 0.000 2.655 12 G HA2 0.357 4.317 3.960 0.001 0.000 0.334 12 G HA3 0.357 4.317 3.960 0.001 0.000 0.334 12 G C -2.664 172.236 174.900 0.000 0.000 1.099 12 G CA -1.281 43.846 45.100 0.044 0.000 1.075 12 G HN 0.429 nan 8.290 nan 0.000 0.463 13 P HA 0.190 nan 4.420 nan 0.000 0.268 13 P C 0.018 177.242 177.300 -0.126 0.000 1.205 13 P CA 0.006 62.966 63.100 -0.232 0.000 0.771 13 P CB 0.285 31.777 31.700 -0.347 0.000 0.858 14 F N 1.171 121.112 119.950 -0.014 0.000 2.973 14 F HA -0.221 4.306 4.527 0.001 0.000 0.299 14 F C 1.500 177.285 175.800 -0.025 0.000 0.737 14 F CA 1.500 59.487 58.000 -0.022 0.000 1.151 14 F CB -2.674 36.310 39.000 -0.027 0.000 1.440 14 F HN 0.649 nan 8.300 nan 0.000 0.367 15 G N -0.863 107.979 108.800 0.070 0.000 2.155 15 G HA2 -0.226 3.734 3.960 0.001 0.000 0.257 15 G HA3 -0.226 3.734 3.960 0.001 0.000 0.257 15 G C 0.089 175.003 174.900 0.023 0.000 0.983 15 G CA -0.010 45.110 45.100 0.032 0.000 0.676 15 G HN 0.751 nan 8.290 nan 0.000 0.528 16 V N 0.665 120.613 119.914 0.056 0.000 2.450 16 V HA 0.438 4.559 4.120 0.001 0.000 0.281 16 V C 1.967 178.071 176.094 0.017 0.000 1.019 16 V CA 1.513 63.835 62.300 0.036 0.000 1.062 16 V CB 0.419 32.286 31.823 0.073 0.000 0.979 16 V HN 1.906 nan 8.190 nan 0.000 0.477 17 G N 4.534 113.324 108.800 -0.016 0.000 2.220 17 G HA2 -0.399 3.562 3.960 0.001 0.000 0.269 17 G HA3 -0.399 3.562 3.960 0.001 0.000 0.269 17 G C 1.123 176.039 174.900 0.027 0.000 0.977 17 G CA 0.942 46.046 45.100 0.007 0.000 0.634 17 G HN 0.866 nan 8.290 nan 0.000 0.539 18 K N -0.436 119.972 120.400 0.014 0.000 2.001 18 K HA 0.006 4.327 4.320 0.001 0.000 0.208 18 K C 2.250 178.874 176.600 0.040 0.000 1.048 18 K CA 2.004 58.309 56.287 0.029 0.000 0.932 18 K CB -0.737 31.774 32.500 0.017 0.000 0.715 18 K HN 0.238 nan 8.250 nan 0.000 0.437 19 T N 0.737 115.301 114.554 0.017 0.000 2.674 19 T HA -0.117 4.234 4.350 0.001 0.000 0.265 19 T C 1.678 176.487 174.700 0.183 0.000 1.039 19 T CA 1.593 63.725 62.100 0.054 0.000 1.150 19 T CB -0.453 68.418 68.868 0.005 0.000 0.864 19 T HN 0.338 nan 8.240 nan 0.000 0.427 20 H N 1.034 120.131 119.070 0.046 0.000 2.353 20 H HA -0.002 4.555 4.556 0.001 0.000 0.300 20 H C 2.616 177.994 175.328 0.084 0.000 1.090 20 H CA 1.452 57.544 56.048 0.073 0.000 1.327 20 H CB -0.954 28.838 29.762 0.050 0.000 1.383 20 H HN 0.286 nan 8.280 nan 0.000 0.508 21 T N 0.459 115.125 114.554 0.186 0.000 2.737 21 T HA -0.097 4.254 4.350 0.001 0.000 0.265 21 T C 2.327 177.085 174.700 0.097 0.000 1.038 21 T CA 1.302 63.467 62.100 0.107 0.000 1.144 21 T CB -0.478 68.431 68.868 0.069 0.000 0.866 21 T HN 0.461 nan 8.240 nan 0.000 0.434 22 A N 1.289 124.174 122.820 0.108 0.000 1.883 22 A HA -0.226 4.095 4.320 0.001 0.000 0.217 22 A C 2.168 179.837 177.584 0.142 0.000 1.186 22 A CA 1.919 54.016 52.037 0.099 0.000 0.624 22 A CB -1.014 18.029 19.000 0.072 0.000 0.822 22 A HN 0.706 nan 8.150 nan 0.000 0.444 23 H N -0.676 118.437 119.070 0.072 0.000 2.357 23 H HA -0.089 4.467 4.556 0.001 0.000 0.301 23 H C 2.043 177.425 175.328 0.090 0.000 1.082 23 H CA 1.800 57.903 56.048 0.093 0.000 1.342 23 H CB 0.050 29.854 29.762 0.069 0.000 1.389 23 H HN 0.444 nan 8.280 nan 0.000 0.511 24 T N 1.594 116.151 114.554 0.006 0.000 2.746 24 T HA -0.124 4.226 4.350 0.001 0.000 0.267 24 T C 2.354 177.014 174.700 -0.067 0.000 1.039 24 T CA 1.077 63.134 62.100 -0.072 0.000 1.142 24 T CB -0.256 68.606 68.868 -0.011 0.000 0.866 24 T HN 0.237 nan 8.240 nan 0.000 0.444 25 L N -0.019 121.202 121.223 -0.003 0.000 2.046 25 L HA -0.135 4.206 4.340 0.001 0.000 0.208 25 L C 2.605 179.487 176.870 0.021 0.000 1.077 25 L CA 1.546 56.390 54.840 0.007 0.000 0.747 25 L CB -0.492 41.590 42.059 0.038 0.000 0.896 25 L HN 0.343 nan 8.230 nan 0.000 0.432 26 H N 0.552 119.581 119.070 -0.069 0.000 2.290 26 H HA -0.220 4.337 4.556 0.001 0.000 0.298 26 H C 2.090 177.353 175.328 -0.108 0.000 1.087 26 H CA 2.120 58.126 56.048 -0.070 0.000 1.291 26 H CB -0.013 29.708 29.762 -0.068 0.000 1.369 26 H HN 0.279 nan 8.280 nan 0.000 0.492 27 E N -0.232 119.761 120.200 -0.345 0.000 2.160 27 E HA -0.160 4.191 4.350 0.001 0.000 0.195 27 E C 1.712 178.168 176.600 -0.239 0.000 0.991 27 E CA 1.103 57.274 56.400 -0.381 0.000 0.810 27 E CB 0.057 29.542 29.700 -0.360 0.000 0.742 27 E HN 0.503 nan 8.360 nan 0.000 0.466 28 R N -0.250 120.153 120.500 -0.161 0.000 2.432 28 R HA 0.255 4.595 4.340 0.001 0.000 0.260 28 R C -0.118 176.137 176.300 -0.075 0.000 0.935 28 R CA -0.087 55.951 56.100 -0.103 0.000 1.080 28 R CB 0.630 30.884 30.300 -0.078 0.000 1.155 28 R HN -0.008 nan 8.270 nan 0.000 0.531 29 L N 2.262 123.439 121.223 -0.077 0.000 2.366 29 L HA 0.396 4.736 4.340 0.001 0.000 0.266 29 L C -2.453 174.394 176.870 -0.038 0.000 1.010 29 L CA -2.272 52.548 54.840 -0.033 0.000 0.879 29 L CB 1.803 43.869 42.059 0.013 0.000 1.228 29 L HN -0.288 nan 8.230 nan 0.000 0.439 30 P HA 0.033 nan 4.420 nan 0.000 0.261 30 P C 0.903 178.212 177.300 0.014 0.000 1.183 30 P CA 0.763 63.847 63.100 -0.026 0.000 0.761 30 P CB 0.735 32.423 31.700 -0.020 0.000 0.785 31 G N 2.056 110.877 108.800 0.035 0.000 2.148 31 G HA2 -0.239 3.722 3.960 0.001 0.000 0.254 31 G HA3 -0.239 3.722 3.960 0.001 0.000 0.254 31 G C 0.375 175.356 174.900 0.136 0.000 0.981 31 G CA 0.275 45.421 45.100 0.078 0.000 0.670 31 G HN 0.777 nan 8.290 nan 0.000 0.528 32 S N -0.794 115.007 115.700 0.167 0.000 2.632 32 S HA 0.787 5.257 4.470 0.001 0.000 0.267 32 S C -0.459 174.395 174.600 0.423 0.000 1.276 32 S CA -0.354 58.002 58.200 0.259 0.000 0.998 32 S CB 2.143 65.484 63.200 0.234 0.000 0.953 32 S HN 1.372 nan 8.310 nan 0.000 0.547 33 F N 0.820 120.871 119.950 0.168 0.000 2.569 33 F HA 0.571 5.099 4.527 0.001 0.000 0.312 33 F C -1.284 174.519 175.800 0.006 0.000 1.109 33 F CA -0.978 57.065 58.000 0.071 0.000 0.919 33 F CB 1.706 40.759 39.000 0.088 0.000 1.211 33 F HN 0.497 nan 8.300 nan 0.000 0.446 34 V N 7.085 126.511 119.914 -0.813 0.000 2.348 34 V HA 0.193 4.314 4.120 0.001 0.000 0.270 34 V C -0.510 175.197 176.094 -0.646 0.000 1.037 34 V CA -0.494 61.479 62.300 -0.544 0.000 0.872 34 V CB 0.794 32.326 31.823 -0.485 0.000 1.002 34 V HN 0.639 nan 8.190 nan 0.000 0.464 35 F N 4.686 124.472 119.950 -0.273 0.000 2.390 35 F HA 0.526 5.054 4.527 0.001 0.000 0.361 35 F C 0.407 176.160 175.800 -0.079 0.000 1.124 35 F CA -0.451 57.523 58.000 -0.044 0.000 1.149 35 F CB 0.877 39.969 39.000 0.155 0.000 1.160 35 F HN 0.551 nan 8.300 nan 0.000 0.501 36 E N 8.991 129.004 120.200 -0.312 0.000 2.028 36 E HA 0.356 4.706 4.350 0.001 0.000 0.266 36 E C -2.196 174.272 176.600 -0.220 0.000 0.962 36 E CA -2.826 53.456 56.400 -0.195 0.000 0.784 36 E CB 1.111 30.706 29.700 -0.174 0.000 1.114 36 E HN 0.348 nan 8.360 nan 0.000 0.414 37 P HA -0.149 nan 4.420 nan 0.000 0.221 37 P C 0.415 177.858 177.300 0.239 0.000 1.145 37 P CA 0.987 64.159 63.100 0.121 0.000 0.795 37 P CB 0.336 32.243 31.700 0.344 0.000 0.775 38 E N -0.556 119.719 120.200 0.124 0.000 2.209 38 E HA -0.137 4.214 4.350 0.001 0.000 0.196 38 E C 0.858 177.480 176.600 0.036 0.000 0.993 38 E CA 0.607 57.056 56.400 0.081 0.000 0.819 38 E CB -0.142 29.565 29.700 0.011 0.000 0.745 38 E HN 0.392 nan 8.360 nan 0.000 0.477 42 Q N 1.221 121.008 119.800 -0.021 0.000 2.084 42 Q HA 0.052 4.392 4.340 0.001 0.000 0.202 42 Q C 2.880 178.840 176.000 -0.065 0.000 0.978 42 Q CA 1.943 57.724 55.803 -0.037 0.000 0.844 42 Q CB -0.667 28.057 28.738 -0.023 0.000 0.898 42 Q HN 0.533 nan 8.270 nan 0.000 0.426 43 A N 0.964 123.743 122.820 -0.068 0.000 1.865 43 A HA -0.181 4.140 4.320 0.001 0.000 0.217 43 A C 2.288 179.786 177.584 -0.145 0.000 1.191 43 A CA 1.462 53.448 52.037 -0.086 0.000 0.623 43 A CB -0.886 18.069 19.000 -0.075 0.000 0.826 43 A HN 0.343 nan 8.150 nan 0.000 0.444 44 L N -1.289 119.798 121.223 -0.227 0.000 2.083 44 L HA -0.193 4.148 4.340 0.001 0.000 0.209 44 L C 2.778 179.389 176.870 -0.431 0.000 1.083 44 L CA 1.672 56.256 54.840 -0.428 0.000 0.752 44 L CB -0.517 41.070 42.059 -0.787 0.000 0.899 44 L HN 0.487 nan 8.230 nan 0.000 0.433 45 R N 0.857 121.120 120.500 -0.395 0.000 2.097 45 R HA -0.214 4.127 4.340 0.001 0.000 0.236 45 R C 2.261 178.496 176.300 -0.107 0.000 1.135 45 R CA 1.800 57.702 56.100 -0.330 0.000 0.934 45 R CB -0.085 30.175 30.300 -0.067 0.000 0.846 45 R HN 0.262 nan 8.270 nan 0.000 0.431 46 K N 0.121 120.480 120.400 -0.068 0.000 2.283 46 K HA -0.100 4.221 4.320 0.001 0.000 0.202 46 K C 1.756 178.344 176.600 -0.019 0.000 1.048 46 K CA 0.903 57.177 56.287 -0.021 0.000 0.948 46 K CB 0.057 32.543 32.500 -0.024 0.000 0.742 46 K HN 0.336 nan 8.250 nan 0.000 0.458 47 L N 0.610 121.803 121.223 -0.050 0.000 2.607 47 L HA 0.057 4.397 4.340 0.001 0.000 0.228 47 L C 0.082 176.960 176.870 0.014 0.000 1.123 47 L CA 0.164 54.989 54.840 -0.025 0.000 0.890 47 L CB 0.454 42.482 42.059 -0.052 0.000 1.103 47 L HN -0.079 nan 8.230 nan 0.000 0.468 48 T N 1.107 115.682 114.554 0.035 0.000 2.791 48 T HA 0.368 4.719 4.350 0.001 0.000 0.288 48 T C -2.421 172.363 174.700 0.138 0.000 0.999 48 T CA -1.325 60.841 62.100 0.110 0.000 0.952 48 T CB 1.638 70.603 68.868 0.161 0.000 0.938 48 T HN -0.186 nan 8.240 nan 0.000 0.444 49 P HA 0.270 nan 4.420 nan 0.000 0.265 49 P C 1.071 178.442 177.300 0.118 0.000 1.193 49 P CA 0.521 63.678 63.100 0.095 0.000 0.765 49 P CB 0.269 32.008 31.700 0.065 0.000 0.823 50 G N 1.855 110.717 108.800 0.104 0.000 2.168 50 G HA2 -0.300 3.661 3.960 0.001 0.000 0.257 50 G HA3 -0.300 3.661 3.960 0.001 0.000 0.257 50 G C -0.030 174.928 174.900 0.097 0.000 0.997 50 G CA -0.378 44.769 45.100 0.078 0.000 0.708 50 G HN 0.524 nan 8.290 nan 0.000 0.520 51 F N 2.629 122.591 119.950 0.020 0.000 2.484 51 F HA 0.535 5.063 4.527 0.001 0.000 0.360 51 F C 0.805 176.614 175.800 0.015 0.000 1.101 51 F CA 0.080 58.093 58.000 0.023 0.000 1.251 51 F CB 1.050 40.088 39.000 0.064 0.000 1.132 51 F HN 0.531 nan 8.300 nan 0.000 0.570 52 S N 3.768 118.987 115.700 -0.803 0.000 2.618 52 S HA 0.920 5.390 4.470 0.001 0.000 0.277 52 S C -0.320 173.809 174.600 -0.785 0.000 1.138 52 S CA -0.285 57.588 58.200 -0.546 0.000 0.844 52 S CB 1.274 64.311 63.200 -0.272 0.000 1.127 52 S HN 1.872 nan 8.310 nan 0.000 0.474 53 G N 0.964 109.535 108.800 -0.381 0.000 2.587 53 G HA2 0.013 3.974 3.960 0.001 0.000 0.212 53 G HA3 0.013 3.974 3.960 0.001 0.000 0.212 53 G C -1.116 173.725 174.900 -0.098 0.000 1.327 53 G CA -0.100 44.849 45.100 -0.252 0.000 0.898 53 G HN 1.072 nan 8.290 nan 0.000 0.551 54 D N 0.968 121.349 120.400 -0.031 0.000 2.343 54 D HA 0.450 5.091 4.640 0.001 0.000 0.255 54 D C -0.639 175.759 176.300 0.163 0.000 1.187 54 D CA -1.697 52.320 54.000 0.029 0.000 0.875 54 D CB 1.281 42.059 40.800 -0.037 0.000 1.136 54 D HN 0.013 nan 8.370 nan 0.000 0.469 55 P HA -0.169 nan 4.420 nan 0.000 0.218 55 P C 1.071 178.295 177.300 -0.128 0.000 1.148 55 P CA 1.250 64.440 63.100 0.150 0.000 0.822 55 P CB 0.003 31.715 31.700 0.020 0.000 0.784 56 Q N -0.284 119.250 119.800 -0.443 0.000 2.488 56 Q HA -0.090 4.250 4.340 0.001 0.000 0.211 56 Q C 1.128 176.784 176.000 -0.573 0.000 0.967 56 Q CA 0.974 56.073 55.803 -1.173 0.000 0.926 56 Q CB -0.549 27.358 28.738 -1.385 0.000 0.992 56 Q HN 0.277 nan 8.270 nan 0.000 0.506 57 E N 0.504 120.626 120.200 -0.130 0.000 2.463 57 E HA -0.006 4.344 4.350 0.001 0.000 0.193 57 E C -0.197 176.538 176.600 0.224 0.000 1.041 57 E CA -0.152 56.282 56.400 0.056 0.000 0.879 57 E CB 0.083 29.805 29.700 0.036 0.000 0.997 57 E HN 0.403 nan 8.360 nan 0.000 0.478 58 H N 2.681 121.878 119.070 0.211 0.000 2.886 58 H HA 0.098 4.655 4.556 0.001 0.000 0.329 58 H C -2.086 173.375 175.328 0.222 0.000 1.044 58 H CA -1.492 54.707 56.048 0.252 0.000 1.456 58 H CB 0.513 30.301 29.762 0.042 0.000 1.464 58 H HN -0.136 nan 8.280 nan 0.000 0.573 62 I N 3.458 124.110 120.570 0.136 0.000 2.113 62 I HA -0.208 3.963 4.170 0.001 0.000 0.238 62 I C -0.437 175.605 176.117 -0.125 0.000 1.070 62 I CA 1.923 63.164 61.300 -0.098 0.000 1.332 62 I CB -1.671 36.393 38.000 0.106 0.000 1.044 62 I HN -0.087 nan 8.210 nan 0.000 0.402 63 P HA -0.096 nan 4.420 nan 0.000 0.216 63 P C 0.986 178.254 177.300 -0.052 0.000 1.153 63 P CA 1.360 64.440 63.100 -0.034 0.000 0.848 63 P CB 0.036 31.739 31.700 0.004 0.000 0.787 67 D N 1.608 122.005 120.400 -0.006 0.000 2.104 67 D HA -0.123 4.518 4.640 0.001 0.000 0.194 67 D C 2.043 178.391 176.300 0.081 0.000 0.994 67 D CA 1.780 55.794 54.000 0.022 0.000 0.830 67 D CB 0.008 40.813 40.800 0.007 0.000 0.959 67 D HN 0.406 nan 8.370 nan 0.000 0.452 68 A N 0.648 123.541 122.820 0.123 0.000 1.908 68 A HA -0.175 4.145 4.320 0.001 0.000 0.218 68 A C 2.174 179.940 177.584 0.303 0.000 1.181 68 A CA 1.221 53.408 52.037 0.251 0.000 0.627 68 A CB -0.744 18.440 19.000 0.308 0.000 0.818 68 A HN 0.255 nan 8.150 nan 0.000 0.445 69 L N -0.343 120.927 121.223 0.078 0.000 2.056 69 L HA -0.166 4.174 4.340 0.001 0.000 0.207 69 L C 2.529 179.317 176.870 -0.136 0.000 1.078 69 L CA 2.550 57.178 54.840 -0.352 0.000 0.749 69 L CB -0.770 40.934 42.059 -0.593 0.000 0.901 69 L HN 0.608 nan 8.230 nan 0.000 0.433 70 Q N -1.711 118.063 119.800 -0.043 0.000 2.077 70 Q HA -0.322 4.019 4.340 0.001 0.000 0.206 70 Q C 2.295 178.310 176.000 0.024 0.000 0.989 70 Q CA 2.489 58.283 55.803 -0.015 0.000 0.853 70 Q CB -0.461 28.280 28.738 0.005 0.000 0.907 70 Q HN 0.654 nan 8.270 nan 0.000 0.418 71 Y N -0.016 120.275 120.300 -0.014 0.000 2.200 71 Y HA -0.132 4.419 4.550 0.001 0.000 0.290 71 Y C 2.071 177.969 175.900 -0.002 0.000 1.137 71 Y CA 1.472 59.571 58.100 -0.002 0.000 1.163 71 Y CB -0.483 37.985 38.460 0.014 0.000 0.988 71 Y HN 0.227 nan 8.280 nan 0.000 0.518 72 A N -0.816 122.051 122.820 0.079 0.000 1.908 72 A HA -0.252 4.069 4.320 0.001 0.000 0.218 72 A C 2.483 179.990 177.584 -0.129 0.000 1.181 72 A CA 2.056 54.093 52.037 -0.001 0.000 0.627 72 A CB -1.483 17.647 19.000 0.216 0.000 0.818 72 A HN 0.520 nan 8.150 nan 0.000 0.445 73 S N 0.183 115.817 115.700 -0.110 0.000 2.370 73 S HA -0.251 4.220 4.470 0.001 0.000 0.226 73 S C 2.188 176.711 174.600 -0.129 0.000 1.033 73 S CA 1.771 59.913 58.200 -0.097 0.000 1.011 73 S CB -0.421 62.730 63.200 -0.082 0.000 0.852 73 S HN 0.775 nan 8.310 nan 0.000 0.457 74 R N -0.022 120.363 120.500 -0.191 0.000 2.235 74 R HA 0.128 4.469 4.340 0.001 0.000 0.213 74 R C 1.336 177.482 176.300 -0.256 0.000 1.059 74 R CA 1.202 57.178 56.100 -0.206 0.000 0.997 74 R CB -0.242 29.933 30.300 -0.209 0.000 0.884 74 R HN 0.319 nan 8.270 nan 0.000 0.462 75 E N 1.119 121.119 120.200 -0.334 0.000 2.447 75 E HA 0.160 4.510 4.350 0.001 0.000 0.195 75 E C 0.274 176.764 176.600 -0.185 0.000 1.028 75 E CA 0.447 56.678 56.400 -0.281 0.000 0.876 75 E CB 0.590 30.083 29.700 -0.346 0.000 0.885 75 E HN 0.419 nan 8.360 nan 0.000 0.500 76 A N 1.197 123.929 122.820 -0.147 0.000 2.440 76 A HA 0.419 4.739 4.320 0.001 0.000 0.251 76 A C 1.324 178.879 177.584 -0.049 0.000 1.089 76 A CA 0.582 52.562 52.037 -0.095 0.000 0.779 76 A CB 0.652 19.636 19.000 -0.026 0.000 1.022 76 A HN 0.160 nan 8.150 nan 0.000 0.492 77 A N 3.251 126.056 122.820 -0.025 0.000 1.825 77 A HA 0.372 4.693 4.320 0.001 0.000 0.214 77 A C 1.528 179.125 177.584 0.022 0.000 1.206 77 A CA 1.788 53.825 52.037 -0.000 0.000 0.609 77 A CB -1.065 17.944 19.000 0.016 0.000 0.851 77 A HN 1.327 nan 8.150 nan 0.000 0.445 78 G N -1.520 107.312 108.800 0.054 0.000 2.849 78 G HA2 0.504 4.465 3.960 0.001 0.000 0.174 78 G HA3 0.504 4.465 3.960 0.001 0.000 0.174 78 G C -2.841 172.112 174.900 0.088 0.000 1.370 78 G CA -1.255 43.884 45.100 0.065 0.000 1.040 78 G HN 0.225 nan 8.290 nan 0.000 0.582 79 P HA 0.183 nan 4.420 nan 0.000 0.265 79 P C -0.719 176.679 177.300 0.164 0.000 1.193 79 P CA -0.069 63.100 63.100 0.114 0.000 0.765 79 P CB 0.719 32.478 31.700 0.100 0.000 0.823 80 L N 5.600 126.920 121.223 0.162 0.000 2.265 80 L HA 0.408 4.749 4.340 0.001 0.000 0.289 80 L C -0.598 176.383 176.870 0.184 0.000 1.033 80 L CA -0.200 54.762 54.840 0.203 0.000 0.814 80 L CB 0.199 42.351 42.059 0.155 0.000 1.203 80 L HN 0.256 nan 8.230 nan 0.000 0.423 81 I N 5.761 126.436 120.570 0.175 0.000 2.330 81 I HA 0.352 4.523 4.170 0.001 0.000 0.289 81 I C -0.684 175.501 176.117 0.112 0.000 1.001 81 I CA -0.641 60.740 61.300 0.134 0.000 1.193 81 I CB 1.548 39.604 38.000 0.095 0.000 1.345 81 I HN 0.179 nan 8.210 nan 0.000 0.461 82 V N 8.464 128.428 119.914 0.083 0.000 2.304 82 V HA 0.333 4.454 4.120 0.001 0.000 0.278 82 V C -2.361 173.630 176.094 -0.171 0.000 1.018 82 V CA -1.700 60.586 62.300 -0.025 0.000 0.814 82 V CB 1.037 32.777 31.823 -0.139 0.000 1.021 82 V HN 0.536 nan 8.190 nan 0.000 0.440 83 P HA 0.444 nan 4.420 nan 0.000 0.293 83 P C -0.629 176.595 177.300 -0.128 0.000 1.300 83 P CA -0.176 62.867 63.100 -0.096 0.000 0.792 83 P CB 1.625 33.311 31.700 -0.024 0.000 0.925 84 V N 0.145 119.971 119.914 -0.147 0.000 3.102 84 V HA 0.799 4.920 4.120 0.001 0.000 0.312 84 V C -0.544 175.563 176.094 0.022 0.000 1.135 84 V CA -0.906 61.366 62.300 -0.047 0.000 1.022 84 V CB 2.229 33.999 31.823 -0.088 0.000 1.056 84 V HN 0.312 nan 8.190 nan 0.000 0.436 85 S N 3.493 119.221 115.700 0.048 0.000 2.539 85 S HA 0.674 5.144 4.470 0.001 0.000 0.235 85 S C -0.793 173.816 174.600 0.014 0.000 1.326 85 S CA -0.338 57.869 58.200 0.011 0.000 1.183 85 S CB 0.298 63.484 63.200 -0.023 0.000 1.073 85 S HN 0.605 nan 8.310 nan 0.000 0.480 86 I N 3.190 123.803 120.570 0.073 0.000 2.436 86 I HA 0.365 4.535 4.170 0.001 0.000 0.289 86 I C 0.819 176.951 176.117 0.024 0.000 1.010 86 I CA -0.527 60.850 61.300 0.128 0.000 1.098 86 I CB 1.690 39.899 38.000 0.348 0.000 1.266 86 I HN 0.599 nan 8.210 nan 0.000 0.434 87 S N 2.686 118.336 115.700 -0.083 0.000 2.730 87 S HA 0.205 4.676 4.470 0.001 0.000 0.244 87 S C -0.096 174.496 174.600 -0.014 0.000 1.022 87 S CA -0.627 57.426 58.200 -0.244 0.000 1.014 87 S CB -0.044 62.774 63.200 -0.637 0.000 0.963 87 S HN 0.696 nan 8.310 nan 0.000 0.540 88 D N 0.286 120.792 120.400 0.178 0.000 2.498 88 D HA 0.273 4.914 4.640 0.001 0.000 0.247 88 D C 0.184 176.693 176.300 0.349 0.000 1.070 88 D CA -0.443 53.693 54.000 0.227 0.000 0.842 88 D CB 1.802 42.684 40.800 0.137 0.000 1.361 88 D HN -0.105 nan 8.370 nan 0.000 0.484 89 T N 1.627 116.371 114.554 0.317 0.000 2.652 89 T HA -0.146 4.205 4.350 0.001 0.000 0.267 89 T C 1.989 176.749 174.700 0.100 0.000 1.039 89 T CA 2.144 64.357 62.100 0.189 0.000 1.153 89 T CB -0.304 68.661 68.868 0.162 0.000 0.863 89 T HN 0.678 nan 8.240 nan 0.000 0.428 90 A N 1.804 124.683 122.820 0.099 0.000 1.892 90 A HA -0.198 4.123 4.320 0.001 0.000 0.218 90 A C 2.384 180.012 177.584 0.072 0.000 1.188 90 A CA 1.839 53.915 52.037 0.064 0.000 0.631 90 A CB -0.582 18.457 19.000 0.064 0.000 0.822 90 A HN 0.442 nan 8.150 nan 0.000 0.447 91 R N -2.042 118.533 120.500 0.124 0.000 2.092 91 R HA -0.122 4.219 4.340 0.001 0.000 0.231 91 R C 2.244 178.637 176.300 0.155 0.000 1.119 91 R CA 1.427 57.621 56.100 0.157 0.000 0.970 91 R CB -0.501 29.923 30.300 0.207 0.000 0.864 91 R HN 0.821 nan 8.270 nan 0.000 0.440 92 H N 1.018 120.118 119.070 0.050 0.000 2.319 92 H HA -0.054 4.503 4.556 0.001 0.000 0.299 92 H C 1.976 177.209 175.328 -0.158 0.000 1.092 92 H CA 1.806 57.816 56.048 -0.062 0.000 1.302 92 H CB 0.141 29.699 29.762 -0.339 0.000 1.373 92 H HN -0.010 nan 8.280 nan 0.000 0.497 93 R N -0.035 120.323 120.500 -0.237 0.000 2.081 93 R HA -0.076 4.265 4.340 0.001 0.000 0.235 93 R C 2.581 178.751 176.300 -0.216 0.000 1.131 93 R CA 1.482 57.421 56.100 -0.269 0.000 0.960 93 R CB -0.102 30.115 30.300 -0.139 0.000 0.856 93 R HN 0.409 nan 8.270 nan 0.000 0.436 94 R N 0.495 120.928 120.500 -0.111 0.000 2.075 94 R HA -0.023 4.317 4.340 0.001 0.000 0.232 94 R C 1.263 177.500 176.300 -0.105 0.000 1.126 94 R CA 0.658 56.715 56.100 -0.071 0.000 0.963 94 R CB -0.415 29.890 30.300 0.008 0.000 0.858 94 R HN 0.113 nan 8.270 nan 0.000 0.435 98 G N 2.611 111.305 108.800 -0.177 0.000 2.403 98 G HA2 0.124 4.084 3.960 0.001 0.000 0.216 98 G HA3 0.124 4.084 3.960 0.001 0.000 0.216 98 G C 1.276 176.080 174.900 -0.159 0.000 1.154 98 G CA 1.014 46.031 45.100 -0.139 0.000 0.784 98 G HN 0.453 nan 8.290 nan 0.000 0.538 99 L N 0.185 121.270 121.223 -0.231 0.000 1.989 99 L HA -0.088 4.252 4.340 0.001 0.000 0.211 99 L C 2.808 179.560 176.870 -0.197 0.000 1.071 99 L CA 1.765 56.457 54.840 -0.247 0.000 0.749 99 L CB -0.367 41.457 42.059 -0.392 0.000 0.890 99 L HN 0.202 nan 8.230 nan 0.000 0.431 100 K N 0.158 120.435 120.400 -0.206 0.000 2.032 100 K HA -0.241 4.080 4.320 0.001 0.000 0.209 100 K C 1.708 178.238 176.600 -0.117 0.000 1.048 100 K CA 2.078 58.270 56.287 -0.158 0.000 0.927 100 K CB -0.101 32.302 32.500 -0.160 0.000 0.712 100 K HN 0.233 nan 8.250 nan 0.000 0.441 101 D N 0.300 120.634 120.400 -0.110 0.000 2.190 101 D HA -0.151 4.489 4.640 0.001 0.000 0.200 101 D C 1.477 177.734 176.300 -0.072 0.000 0.992 101 D CA 1.212 55.163 54.000 -0.082 0.000 0.854 101 D CB -0.048 40.707 40.800 -0.075 0.000 0.936 101 D HN 0.259 nan 8.370 nan 0.000 0.462 102 R N -0.604 119.847 120.500 -0.082 0.000 2.334 102 R HA 0.244 4.585 4.340 0.001 0.000 0.220 102 R C 1.122 177.382 176.300 -0.066 0.000 0.917 102 R CA 0.419 56.479 56.100 -0.066 0.000 1.073 102 R CB 0.359 30.618 30.300 -0.067 0.000 1.056 102 R HN 0.106 nan 8.270 nan 0.000 0.506 103 G N 1.360 110.115 108.800 -0.075 0.000 2.179 103 G HA2 -0.287 3.673 3.960 0.001 0.000 0.257 103 G HA3 -0.287 3.673 3.960 0.001 0.000 0.257 103 G C -0.057 174.796 174.900 -0.078 0.000 1.010 103 G CA 0.004 45.062 45.100 -0.071 0.000 0.736 103 G HN 0.227 nan 8.290 nan 0.000 0.513 104 L N 1.289 122.454 121.223 -0.097 0.000 2.264 104 L HA 0.502 4.843 4.340 0.001 0.000 0.289 104 L C 0.255 177.050 176.870 -0.125 0.000 1.044 104 L CA -0.485 54.294 54.840 -0.101 0.000 0.807 104 L CB 1.765 43.758 42.059 -0.110 0.000 1.192 104 L HN 0.110 nan 8.230 nan 0.000 0.425 105 S N 3.112 118.748 115.700 -0.108 0.000 2.422 105 S HA 0.540 5.010 4.470 0.001 0.000 0.308 105 S C -0.207 174.313 174.600 -0.132 0.000 1.097 105 S CA -0.665 57.453 58.200 -0.136 0.000 1.099 105 S CB 1.485 64.606 63.200 -0.132 0.000 0.976 105 S HN 0.427 nan 8.310 nan 0.000 0.471 106 V N 1.144 120.971 119.914 -0.147 0.000 2.864 106 V HA 0.581 4.702 4.120 0.001 0.000 0.314 106 V C -0.703 175.292 176.094 -0.164 0.000 1.073 106 V CA -0.901 61.366 62.300 -0.056 0.000 0.956 106 V CB 1.488 33.307 31.823 -0.006 0.000 1.023 106 V HN 0.863 nan 8.190 nan 0.000 0.435 107 H N 3.683 122.755 119.070 0.002 0.000 2.820 107 H HA 0.382 4.939 4.556 0.001 0.000 0.278 107 H C -0.647 174.536 175.328 -0.241 0.000 1.142 107 H CA 0.044 55.977 56.048 -0.192 0.000 1.346 107 H CB 0.176 29.946 29.762 0.015 0.000 1.438 107 H HN 1.015 nan 8.280 nan 0.000 0.473 108 H N 1.121 119.979 119.070 -0.355 0.000 2.476 108 H HA 0.455 5.012 4.556 0.001 0.000 0.328 108 H C -1.200 173.884 175.328 -0.406 0.000 1.073 108 H CA -0.797 55.155 56.048 -0.160 0.000 1.229 108 H CB 0.455 30.079 29.762 -0.230 0.000 1.432 108 H HN 0.188 nan 8.280 nan 0.000 0.477 109 F N 1.195 121.353 119.950 0.346 0.000 2.532 109 F HA 0.474 5.001 4.527 0.001 0.000 0.321 109 F C -0.097 175.865 175.800 0.269 0.000 1.089 109 F CA -0.853 57.281 58.000 0.224 0.000 0.926 109 F CB 2.687 41.786 39.000 0.166 0.000 1.168 109 F HN 0.537 nan 8.300 nan 0.000 0.459 110 T N 4.270 119.048 114.554 0.374 0.000 2.791 110 T HA 0.500 4.851 4.350 0.001 0.000 0.288 110 T C -0.275 174.578 174.700 0.256 0.000 0.999 110 T CA -0.582 61.695 62.100 0.295 0.000 0.952 110 T CB 0.473 69.500 68.868 0.264 0.000 0.938 110 T HN 0.305 nan 8.240 nan 0.000 0.444 111 L N 4.136 125.471 121.223 0.187 0.000 2.367 111 L HA 0.403 4.744 4.340 0.001 0.000 0.275 111 L C 0.002 176.930 176.870 0.096 0.000 1.129 111 L CA -0.630 54.291 54.840 0.134 0.000 0.839 111 L CB 0.367 42.483 42.059 0.096 0.000 1.133 111 L HN 0.421 nan 8.230 nan 0.000 0.453 112 I N 3.686 124.310 120.570 0.089 0.000 2.388 112 I HA 0.354 4.525 4.170 0.001 0.000 0.281 112 I C 0.495 176.634 176.117 0.036 0.000 1.046 112 I CA -0.102 61.226 61.300 0.047 0.000 1.187 112 I CB 1.000 39.018 38.000 0.029 0.000 1.351 112 I HN 0.600 nan 8.210 nan 0.000 0.472 113 A N 9.143 131.985 122.820 0.037 0.000 2.303 113 A HA 0.849 5.170 4.320 0.001 0.000 0.317 113 A C -2.343 175.256 177.584 0.024 0.000 1.149 113 A CA -1.242 50.816 52.037 0.034 0.000 0.822 113 A CB 0.261 19.288 19.000 0.045 0.000 1.131 113 A HN 0.407 nan 8.150 nan 0.000 0.493 114 P HA 0.086 nan 4.420 nan 0.000 0.269 114 P C 1.007 178.310 177.300 0.004 0.000 1.209 114 P CA -0.490 62.615 63.100 0.007 0.000 0.776 114 P CB 0.487 32.189 31.700 0.004 0.000 0.876 115 L N 3.117 124.338 121.223 -0.003 0.000 2.021 115 L HA -0.275 4.066 4.340 0.001 0.000 0.215 115 L C 2.018 178.874 176.870 -0.024 0.000 1.074 115 L CA 2.290 57.121 54.840 -0.015 0.000 0.760 115 L CB -1.298 40.749 42.059 -0.020 0.000 0.889 115 L HN 0.497 nan 8.230 nan 0.000 0.433 116 N N -0.821 117.869 118.700 -0.018 0.000 2.166 116 N HA -0.169 4.572 4.740 0.001 0.000 0.186 116 N C 1.694 177.193 175.510 -0.019 0.000 1.019 116 N CA 2.029 55.067 53.050 -0.020 0.000 0.856 116 N CB -1.005 37.474 38.487 -0.014 0.000 0.993 116 N HN 0.367 nan 8.380 nan 0.000 0.426 117 V N 1.181 121.090 119.914 -0.009 0.000 2.358 117 V HA -0.154 3.967 4.120 0.001 0.000 0.246 117 V C 2.740 178.829 176.094 -0.008 0.000 1.047 117 V CA 1.099 63.397 62.300 -0.003 0.000 1.035 117 V CB -0.386 31.443 31.823 0.009 0.000 0.658 117 V HN 0.130 nan 8.190 nan 0.000 0.452 118 V N -0.154 119.755 119.914 -0.009 0.000 2.307 118 V HA -0.242 3.879 4.120 0.001 0.000 0.245 118 V C 2.312 178.353 176.094 -0.089 0.000 1.045 118 V CA 1.868 64.153 62.300 -0.025 0.000 1.024 118 V CB -0.575 31.240 31.823 -0.014 0.000 0.651 118 V HN 0.435 nan 8.190 nan 0.000 0.449 119 L N -0.282 120.887 121.223 -0.090 0.000 2.042 119 L HA -0.226 4.114 4.340 0.001 0.000 0.210 119 L C 2.598 179.426 176.870 -0.070 0.000 1.076 119 L CA 1.803 56.585 54.840 -0.097 0.000 0.749 119 L CB -0.748 41.265 42.059 -0.076 0.000 0.893 119 L HN 0.387 nan 8.230 nan 0.000 0.432 120 E N -0.102 120.070 120.200 -0.047 0.000 2.097 120 E HA -0.300 4.051 4.350 0.001 0.000 0.196 120 E C 2.226 178.804 176.600 -0.037 0.000 1.000 120 E CA 1.481 57.861 56.400 -0.035 0.000 0.804 120 E CB -0.111 29.577 29.700 -0.021 0.000 0.740 120 E HN 0.259 nan 8.360 nan 0.000 0.454 121 R N 1.115 121.593 120.500 -0.037 0.000 2.081 121 R HA -0.101 4.240 4.340 0.001 0.000 0.235 121 R C 2.078 178.351 176.300 -0.046 0.000 1.131 121 R CA 1.206 57.286 56.100 -0.033 0.000 0.960 121 R CB -0.374 29.919 30.300 -0.011 0.000 0.856 121 R HN 0.153 nan 8.270 nan 0.000 0.436 122 L N -0.432 120.743 121.223 -0.080 0.000 2.275 122 L HA -0.005 4.336 4.340 0.001 0.000 0.215 122 L C 1.905 178.732 176.870 -0.070 0.000 1.119 122 L CA 0.997 55.778 54.840 -0.098 0.000 0.790 122 L CB -0.135 41.819 42.059 -0.174 0.000 0.919 122 L HN 0.097 nan 8.230 nan 0.000 0.443 123 R N -0.122 120.342 120.500 -0.059 0.000 2.334 123 R HA 0.067 4.408 4.340 0.001 0.000 0.216 123 R C 0.614 176.894 176.300 -0.033 0.000 0.905 123 R CA -0.165 55.908 56.100 -0.045 0.000 1.064 123 R CB 0.076 30.350 30.300 -0.043 0.000 1.046 123 R HN 0.330 nan 8.270 nan 0.000 0.508 124 R N 0.530 121.011 120.500 -0.031 0.000 2.679 124 R HA 0.086 4.427 4.340 0.001 0.000 0.269 124 R C -0.674 175.614 176.300 -0.020 0.000 1.076 124 R CA -0.108 55.978 56.100 -0.024 0.000 1.160 124 R CB 0.342 30.628 30.300 -0.024 0.000 1.054 124 R HN -0.017 nan 8.270 nan 0.000 0.507 125 D N 0.554 120.945 120.400 -0.016 0.000 2.870 125 D HA -0.158 4.483 4.640 0.001 0.000 0.228 125 D C 0.781 177.072 176.300 -0.014 0.000 1.147 125 D CA 1.821 55.813 54.000 -0.013 0.000 0.757 125 D CB -1.419 39.373 40.800 -0.013 0.000 1.091 125 D HN 1.059 nan 8.370 nan 0.000 0.429 126 G N -0.199 108.592 108.800 -0.015 0.000 2.168 126 G HA2 -0.387 3.574 3.960 0.001 0.000 0.257 126 G HA3 -0.387 3.574 3.960 0.001 0.000 0.257 126 G C 0.265 175.154 174.900 -0.019 0.000 0.997 126 G CA 0.700 45.791 45.100 -0.016 0.000 0.708 126 G HN 0.531 nan 8.290 nan 0.000 0.520 127 Q N 0.802 120.589 119.800 -0.022 0.000 2.361 127 Q HA 0.294 4.635 4.340 0.001 0.000 0.276 127 Q C -1.680 174.303 176.000 -0.028 0.000 1.022 127 Q CA -0.868 54.920 55.803 -0.025 0.000 0.898 127 Q CB 0.794 29.515 28.738 -0.029 0.000 1.246 127 Q HN 0.373 nan 8.270 nan 0.000 0.410 128 P HA -0.066 nan 4.420 nan 0.000 0.274 128 P C -1.021 176.258 177.300 -0.035 0.000 1.256 128 P CA -0.315 62.769 63.100 -0.028 0.000 0.795 128 P CB 0.447 32.133 31.700 -0.024 0.000 1.038 129 Q N -0.152 119.628 119.800 -0.033 0.000 2.432 129 Q HA 0.347 4.688 4.340 0.001 0.000 0.264 129 Q C -0.213 175.760 176.000 -0.045 0.000 1.035 129 Q CA -0.566 55.213 55.803 -0.039 0.000 0.908 129 Q CB 0.138 28.857 28.738 -0.033 0.000 1.280 129 Q HN 0.315 nan 8.270 nan 0.000 0.455 130 V N -0.943 118.937 119.914 -0.057 0.000 2.960 130 V HA 0.429 4.550 4.120 0.001 0.000 0.315 130 V C -0.358 175.700 176.094 -0.059 0.000 1.087 130 V CA -1.335 60.925 62.300 -0.066 0.000 0.982 130 V CB 1.835 33.598 31.823 -0.100 0.000 1.039 130 V HN 0.951 nan 8.190 nan 0.000 0.437 131 N N 1.641 120.310 118.700 -0.053 0.000 2.416 131 N HA 0.110 4.851 4.740 0.001 0.000 0.265 131 N C 0.833 176.310 175.510 -0.054 0.000 1.195 131 N CA 0.280 53.304 53.050 -0.043 0.000 0.943 131 N CB 1.530 39.999 38.487 -0.031 0.000 1.115 131 N HN 0.640 nan 8.380 nan 0.000 0.481 132 V N 4.001 123.885 119.914 -0.050 0.000 2.427 132 V HA -0.122 3.999 4.120 0.001 0.000 0.248 132 V C 2.313 178.381 176.094 -0.043 0.000 1.051 132 V CA 2.074 64.340 62.300 -0.055 0.000 1.048 132 V CB -0.824 30.973 31.823 -0.044 0.000 0.666 132 V HN 0.797 nan 8.190 nan 0.000 0.456 133 G N -0.238 108.545 108.800 -0.029 0.000 2.440 133 G HA2 -0.249 3.712 3.960 0.001 0.000 0.218 133 G HA3 -0.249 3.712 3.960 0.001 0.000 0.218 133 G C 1.690 176.582 174.900 -0.013 0.000 1.154 133 G CA 1.607 46.697 45.100 -0.017 0.000 0.767 133 G HN 0.470 nan 8.290 nan 0.000 0.552 134 T N 0.727 115.270 114.554 -0.019 0.000 2.777 134 T HA -0.088 4.263 4.350 0.001 0.000 0.266 134 T C 2.576 177.271 174.700 -0.008 0.000 1.040 134 T CA 1.193 63.288 62.100 -0.008 0.000 1.141 134 T CB -0.235 68.625 68.868 -0.013 0.000 0.868 134 T HN 0.070 nan 8.240 nan 0.000 0.444 135 V N 1.518 121.396 119.914 -0.060 0.000 2.295 135 V HA -0.159 3.962 4.120 0.001 0.000 0.246 135 V C 2.606 178.693 176.094 -0.012 0.000 1.049 135 V CA 1.972 64.209 62.300 -0.104 0.000 1.024 135 V CB -0.640 31.051 31.823 -0.220 0.000 0.648 135 V HN 0.421 nan 8.190 nan 0.000 0.447 136 E N 0.855 121.045 120.200 -0.017 0.000 2.085 136 E HA -0.284 4.066 4.350 0.001 0.000 0.194 136 E C 1.795 178.409 176.600 0.023 0.000 0.994 136 E CA 1.998 58.399 56.400 0.002 0.000 0.801 136 E CB -0.487 29.208 29.700 -0.008 0.000 0.743 136 E HN 0.671 nan 8.360 nan 0.000 0.453 137 D N -0.946 119.469 120.400 0.026 0.000 2.144 137 D HA -0.121 4.520 4.640 0.001 0.000 0.199 137 D C 1.871 178.203 176.300 0.053 0.000 0.984 137 D CA 0.929 54.950 54.000 0.034 0.000 0.834 137 D CB 0.127 40.946 40.800 0.032 0.000 0.955 137 D HN 0.002 nan 8.370 nan 0.000 0.465 138 R N -0.178 120.376 120.500 0.091 0.000 2.073 138 R HA -0.001 4.340 4.340 0.001 0.000 0.229 138 R C 2.429 178.772 176.300 0.072 0.000 1.120 138 R CA 0.524 56.697 56.100 0.123 0.000 0.967 138 R CB -0.612 29.868 30.300 0.301 0.000 0.862 138 R HN 0.362 nan 8.270 nan 0.000 0.436 139 L N 0.926 122.211 121.223 0.103 0.000 2.141 139 L HA -0.153 4.188 4.340 0.001 0.000 0.209 139 L C 1.896 178.754 176.870 -0.021 0.000 1.094 139 L CA 0.908 55.773 54.840 0.042 0.000 0.763 139 L CB -0.537 41.559 42.059 0.063 0.000 0.908 139 L HN 0.106 nan 8.230 nan 0.000 0.437 140 N N 0.252 118.951 118.700 -0.002 0.000 2.166 140 N HA -0.228 4.513 4.740 0.001 0.000 0.186 140 N C 1.736 177.245 175.510 -0.001 0.000 1.019 140 N CA 1.237 54.283 53.050 -0.007 0.000 0.856 140 N CB -0.152 38.340 38.487 0.008 0.000 0.993 140 N HN 0.420 nan 8.380 nan 0.000 0.426 141 E N 0.821 121.025 120.200 0.007 0.000 2.049 141 E HA -0.157 4.194 4.350 0.001 0.000 0.198 141 E C 1.868 178.459 176.600 -0.015 0.000 1.007 141 E CA 0.962 57.382 56.400 0.034 0.000 0.809 141 E CB -0.156 29.574 29.700 0.050 0.000 0.749 141 E HN 0.261 nan 8.360 nan 0.000 0.450 142 L N 0.225 121.303 121.223 -0.242 0.000 2.191 142 L HA -0.147 4.194 4.340 0.001 0.000 0.212 142 L C 2.609 179.415 176.870 -0.107 0.000 1.103 142 L CA 1.061 55.586 54.840 -0.525 0.000 0.769 142 L CB -0.195 41.533 42.059 -0.552 0.000 0.908 142 L HN 0.070 nan 8.230 nan 0.000 0.438 143 R N -0.049 120.403 120.500 -0.081 0.000 2.276 143 R HA 0.047 4.388 4.340 0.001 0.000 0.203 143 R C 1.143 177.428 176.300 -0.024 0.000 1.017 143 R CA 0.263 56.248 56.100 -0.192 0.000 1.010 143 R CB -0.296 29.903 30.300 -0.168 0.000 0.900 143 R HN 0.300 nan 8.270 nan 0.000 0.469 144 G N 0.741 109.639 108.800 0.163 0.000 2.414 144 G HA2 -0.131 3.830 3.960 0.001 0.000 0.236 144 G HA3 -0.131 3.830 3.960 0.001 0.000 0.236 144 G C 0.276 175.429 174.900 0.423 0.000 1.293 144 G CA -0.238 45.015 45.100 0.255 0.000 0.869 144 G HN 0.096 nan 8.290 nan 0.000 0.556 145 E N 0.378 120.763 120.200 0.308 0.000 2.478 145 E HA -0.118 4.233 4.350 0.001 0.000 0.198 145 E C 2.628 179.313 176.600 0.142 0.000 1.046 145 E CA 0.500 57.068 56.400 0.281 0.000 0.870 145 E CB 0.088 29.898 29.700 0.184 0.000 0.818 145 E HN 0.685 nan 8.360 nan 0.000 0.527 146 Q N -0.666 119.210 119.800 0.127 0.000 2.437 146 Q HA -0.139 4.201 4.340 0.001 0.000 0.210 146 Q C 0.777 176.682 176.000 -0.159 0.000 0.972 146 Q CA 0.989 56.791 55.803 -0.003 0.000 0.903 146 Q CB -0.468 28.251 28.738 -0.031 0.000 0.967 146 Q HN 0.352 nan 8.270 nan 0.000 0.486 147 F N 2.098 122.012 119.950 -0.061 0.000 2.693 147 F HA 0.144 4.671 4.527 0.001 0.000 0.303 147 F C 0.539 176.135 175.800 -0.340 0.000 1.097 147 F CA -0.830 57.007 58.000 -0.272 0.000 1.330 147 F CB 0.202 39.108 39.000 -0.156 0.000 1.067 147 F HN 0.083 nan 8.300 nan 0.000 0.565 148 Q N -0.197 119.465 119.800 -0.231 0.000 2.369 148 Q HA 0.064 4.405 4.340 0.001 0.000 0.295 148 Q C -0.020 175.946 176.000 -0.056 0.000 1.075 148 Q CA 0.386 56.016 55.803 -0.289 0.000 0.941 148 Q CB -0.251 28.411 28.738 -0.126 0.000 1.260 148 Q HN 0.034 nan 8.270 nan 0.000 0.417 149 T N 2.366 116.817 114.554 -0.172 0.000 2.832 149 T HA 0.175 4.525 4.350 0.001 0.000 0.296 149 T C -0.611 174.091 174.700 0.004 0.000 0.968 149 T CA -0.413 61.612 62.100 -0.124 0.000 1.107 149 T CB 0.032 68.823 68.868 -0.129 0.000 0.916 149 T HN 0.535 nan 8.240 nan 0.000 0.517 150 H N 1.586 120.765 119.070 0.182 0.000 2.582 150 H HA 0.465 5.021 4.556 0.001 0.000 0.345 150 H C 0.033 175.474 175.328 0.187 0.000 1.104 150 H CA -0.433 55.721 56.048 0.177 0.000 1.390 150 H CB 0.672 30.506 29.762 0.120 0.000 1.461 150 H HN 0.437 nan 8.280 nan 0.000 0.551 151 I N 2.233 122.978 120.570 0.292 0.000 2.411 151 I HA 0.067 4.237 4.170 0.001 0.000 0.284 151 I C -0.422 175.770 176.117 0.124 0.000 1.012 151 I CA -0.713 60.691 61.300 0.173 0.000 1.119 151 I CB 1.325 39.386 38.000 0.101 0.000 1.261 151 I HN 0.606 nan 8.210 nan 0.000 0.448 152 D N 5.125 125.581 120.400 0.092 0.000 2.358 152 D HA 0.022 4.663 4.640 0.001 0.000 0.258 152 D C 1.074 177.398 176.300 0.040 0.000 1.223 152 D CA 0.159 54.190 54.000 0.053 0.000 0.886 152 D CB 1.252 42.072 40.800 0.033 0.000 1.120 152 D HN 0.652 nan 8.370 nan 0.000 0.482 153 T N 0.832 115.408 114.554 0.036 0.000 3.163 153 T HA 0.367 4.718 4.350 0.001 0.000 0.252 153 T C 0.785 175.497 174.700 0.021 0.000 1.056 153 T CA -0.405 61.711 62.100 0.028 0.000 0.947 153 T CB 0.067 68.953 68.868 0.031 0.000 1.016 153 T HN 0.387 nan 8.240 nan 0.000 0.554 154 A N 0.759 123.590 122.820 0.018 0.000 2.566 154 A HA 0.492 4.813 4.320 0.001 0.000 0.245 154 A C 1.768 179.359 177.584 0.012 0.000 1.056 154 A CA 0.336 52.381 52.037 0.013 0.000 0.757 154 A CB -1.200 17.806 19.000 0.010 0.000 0.979 154 A HN 1.558 nan 8.150 nan 0.000 0.508 155 G N 1.238 110.045 108.800 0.011 0.000 2.168 155 G HA2 -0.226 3.735 3.960 0.001 0.000 0.263 155 G HA3 -0.226 3.735 3.960 0.001 0.000 0.263 155 G C 0.010 174.916 174.900 0.010 0.000 0.977 155 G CA 0.713 45.819 45.100 0.010 0.000 0.659 155 G HN 0.911 nan 8.290 nan 0.000 0.533 156 L N 0.243 121.473 121.223 0.012 0.000 2.325 156 L HA 0.738 5.079 4.340 0.001 0.000 0.278 156 L C 1.145 178.025 176.870 0.017 0.000 1.023 156 L CA -0.643 54.204 54.840 0.011 0.000 0.811 156 L CB 1.687 43.752 42.059 0.009 0.000 1.249 156 L HN 0.153 nan 8.230 nan 0.000 0.431 157 G N 0.126 108.936 108.800 0.016 0.000 2.547 157 G HA2 0.346 4.307 3.960 0.001 0.000 0.291 157 G HA3 0.346 4.307 3.960 0.001 0.000 0.291 157 G C 0.778 175.694 174.900 0.027 0.000 1.211 157 G CA -0.170 44.945 45.100 0.024 0.000 0.950 157 G HN 0.691 nan 8.290 nan 0.000 0.504 158 T N -0.538 114.043 114.554 0.045 0.000 2.720 158 T HA -0.232 4.119 4.350 0.001 0.000 0.268 158 T C 2.149 176.864 174.700 0.024 0.000 1.037 158 T CA 1.727 63.858 62.100 0.053 0.000 1.144 158 T CB -0.314 68.613 68.868 0.099 0.000 0.864 158 T HN 0.601 nan 8.240 nan 0.000 0.444 159 Q N 1.062 120.868 119.800 0.010 0.000 2.096 159 Q HA -0.233 4.107 4.340 0.001 0.000 0.204 159 Q C 2.328 178.320 176.000 -0.012 0.000 0.982 159 Q CA 1.616 57.415 55.803 -0.007 0.000 0.850 159 Q CB -0.181 28.550 28.738 -0.011 0.000 0.901 159 Q HN 0.671 nan 8.270 nan 0.000 0.422 160 Q N -0.569 119.227 119.800 -0.007 0.000 2.123 160 Q HA -0.091 4.250 4.340 0.001 0.000 0.199 160 Q C 2.196 178.182 176.000 -0.023 0.000 0.966 160 Q CA 1.486 57.281 55.803 -0.013 0.000 0.845 160 Q CB 0.087 28.822 28.738 -0.006 0.000 0.907 160 Q HN 0.220 nan 8.270 nan 0.000 0.439 161 V N 1.336 121.239 119.914 -0.018 0.000 2.295 161 V HA -0.289 3.832 4.120 0.001 0.000 0.246 161 V C 2.340 178.393 176.094 -0.069 0.000 1.049 161 V CA 1.851 64.129 62.300 -0.037 0.000 1.024 161 V CB -1.063 30.752 31.823 -0.014 0.000 0.648 161 V HN 0.425 nan 8.190 nan 0.000 0.447 162 A N -0.286 122.507 122.820 -0.044 0.000 1.908 162 A HA -0.273 4.048 4.320 0.001 0.000 0.218 162 A C 2.177 179.721 177.584 -0.067 0.000 1.181 162 A CA 2.069 54.075 52.037 -0.051 0.000 0.627 162 A CB -0.516 18.470 19.000 -0.024 0.000 0.818 162 A HN 0.627 nan 8.150 nan 0.000 0.445 163 E N -0.627 119.541 120.200 -0.053 0.000 2.077 163 E HA -0.223 4.128 4.350 0.001 0.000 0.193 163 E C 2.331 178.892 176.600 -0.065 0.000 0.989 163 E CA 1.365 57.734 56.400 -0.050 0.000 0.800 163 E CB -0.168 29.511 29.700 -0.035 0.000 0.746 163 E HN 0.724 nan 8.360 nan 0.000 0.452 164 Q N 0.275 120.028 119.800 -0.077 0.000 2.050 164 Q HA -0.153 4.188 4.340 0.001 0.000 0.202 164 Q C 2.297 178.199 176.000 -0.163 0.000 0.980 164 Q CA 1.079 56.826 55.803 -0.093 0.000 0.840 164 Q CB -0.064 28.626 28.738 -0.079 0.000 0.898 164 Q HN 0.332 nan 8.270 nan 0.000 0.424 165 I N 0.519 120.932 120.570 -0.261 0.000 2.163 165 I HA -0.318 3.853 4.170 0.001 0.000 0.243 165 I C 2.437 178.423 176.117 -0.218 0.000 1.085 165 I CA 1.095 62.128 61.300 -0.445 0.000 1.347 165 I CB -0.447 37.266 38.000 -0.479 0.000 1.044 165 I HN 0.178 nan 8.210 nan 0.000 0.408 166 A N 0.729 123.472 122.820 -0.128 0.000 1.883 166 A HA -0.212 4.109 4.320 0.001 0.000 0.217 166 A C 2.553 180.104 177.584 -0.055 0.000 1.186 166 A CA 2.052 54.045 52.037 -0.072 0.000 0.624 166 A CB -0.955 18.013 19.000 -0.053 0.000 0.822 166 A HN 0.451 nan 8.150 nan 0.000 0.444 167 A N -0.884 121.905 122.820 -0.052 0.000 1.883 167 A HA -0.245 4.076 4.320 0.001 0.000 0.217 167 A C 2.146 179.726 177.584 -0.007 0.000 1.186 167 A CA 1.714 53.734 52.037 -0.027 0.000 0.624 167 A CB -0.655 18.330 19.000 -0.024 0.000 0.822 167 A HN 0.641 nan 8.150 nan 0.000 0.444 168 Q N -0.664 119.135 119.800 -0.001 0.000 2.135 168 Q HA -0.123 4.218 4.340 0.001 0.000 0.204 168 Q C 2.018 178.074 176.000 0.095 0.000 0.981 168 Q CA 1.725 57.576 55.803 0.079 0.000 0.856 168 Q CB -0.272 28.564 28.738 0.162 0.000 0.902 168 Q HN 0.512 nan 8.270 nan 0.000 0.425 169 V N -0.618 119.313 119.914 0.028 0.000 3.306 169 V HA 0.000 4.121 4.120 0.001 0.000 0.264 169 V C 1.159 177.196 176.094 -0.096 0.000 1.149 169 V CA 1.110 63.331 62.300 -0.131 0.000 1.143 169 V CB -0.056 31.629 31.823 -0.230 0.000 0.767 169 V HN 0.618 nan 8.190 nan 0.000 0.476 170 G N 0.673 109.452 108.800 -0.034 0.000 2.204 170 G HA2 -0.205 3.755 3.960 0.001 0.000 0.244 170 G HA3 -0.205 3.755 3.960 0.001 0.000 0.244 170 G C -0.265 174.622 174.900 -0.023 0.000 1.062 170 G CA 0.066 45.156 45.100 -0.016 0.000 0.798 170 G HN 0.418 nan 8.290 nan 0.000 0.496 171 L N 0.012 121.216 121.223 -0.031 0.000 2.342 171 L HA 0.662 5.003 4.340 0.001 0.000 0.271 171 L C 0.451 177.308 176.870 -0.021 0.000 1.008 171 L CA -0.955 53.869 54.840 -0.025 0.000 0.818 171 L CB 2.148 44.190 42.059 -0.030 0.000 1.296 171 L HN 0.104 nan 8.230 nan 0.000 0.427 172 T N 3.358 117.902 114.554 -0.016 0.000 2.744 172 T HA 0.473 4.823 4.350 0.001 0.000 0.291 172 T C 0.018 174.706 174.700 -0.020 0.000 0.957 172 T CA -0.372 61.718 62.100 -0.017 0.000 1.002 172 T CB 0.522 69.382 68.868 -0.013 0.000 0.919 172 T HN 0.243 nan 8.240 nan 0.000 0.468 173 L N 2.608 123.816 121.223 -0.024 0.000 2.375 173 L HA 0.602 4.943 4.340 0.001 0.000 0.271 173 L C 0.965 177.816 176.870 -0.031 0.000 1.107 173 L CA -1.012 53.810 54.840 -0.030 0.000 0.806 173 L CB 0.763 42.802 42.059 -0.034 0.000 1.146 173 L HN 0.648 nan 8.230 nan 0.000 0.447 174 A N 3.928 126.725 122.820 -0.038 0.000 2.366 174 A HA 0.479 4.800 4.320 0.001 0.000 0.249 174 A C -2.293 175.267 177.584 -0.040 0.000 1.084 174 A CA -1.165 50.848 52.037 -0.039 0.000 0.794 174 A CB -0.384 18.586 19.000 -0.049 0.000 1.034 174 A HN 0.455 nan 8.150 nan 0.000 0.491 175 P HA 0.156 nan 4.420 nan 0.000 0.266 175 P C -2.040 175.236 177.300 -0.040 0.000 1.193 175 P CA -0.337 62.743 63.100 -0.033 0.000 0.770 175 P CB -0.063 31.621 31.700 -0.027 0.000 0.836 176 P HA 0.000 nan 4.420 nan 0.000 0.216 176 P CA 0.000 63.077 63.100 -0.039 0.000 0.800 176 P CB 0.000 31.680 31.700 -0.033 0.000 0.726