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 3nt9_1_C DATA FIRST_RESID 3 DATA SEQUENCE ELIKENMHMK LYMEGTVNNH HFKCTSEGEG KPYEGTQTMR IKVVEGGPLP DATA SEQUENCE FAFDILATSF XXXSYTFINH TQGIPDFFKQ SFPEGFTWER VTTYEDGGVL DATA SEQUENCE TATQDTSLQD GCLIYNVKIR GVNFTSNGPV MQKKTLGWEA GTEMLYPADG DATA SEQUENCE GLEGRSDEAL KLVGGGHLIC NLKSTYRSKK PAKNLKVPGV YYVDRRLERI DATA SEQUENCE KEADKETYVE QHEVAVARYC DLPSKL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.623 176.600 0.039 0.000 1.382 3 E CA 0.000 56.423 56.400 0.038 0.000 0.976 3 E CB 0.000 29.732 29.700 0.053 0.000 0.812 4 L N 1.447 122.692 121.223 0.038 0.000 2.093 4 L HA 0.021 4.362 4.340 0.001 0.000 0.208 4 L C 1.209 178.040 176.870 -0.063 0.000 1.085 4 L CA 1.110 55.949 54.840 -0.002 0.000 0.755 4 L CB -0.045 42.025 42.059 0.019 0.000 0.904 4 L HN 0.442 nan 8.230 nan 0.000 0.435 5 I N 1.354 121.896 120.570 -0.046 0.000 2.281 5 I HA 0.102 4.272 4.170 0.001 0.000 0.293 5 I C 0.460 176.635 176.117 0.098 0.000 1.085 5 I CA -0.195 61.050 61.300 -0.091 0.000 1.257 5 I CB -0.130 37.764 38.000 -0.177 0.000 1.430 5 I HN 0.165 nan 8.210 nan 0.000 0.489 6 K N 3.948 124.377 120.400 0.050 0.000 2.120 6 K HA 0.077 4.397 4.320 0.001 0.000 0.245 6 K C 0.926 177.642 176.600 0.193 0.000 1.024 6 K CA -0.470 55.882 56.287 0.109 0.000 0.906 6 K CB 1.213 33.744 32.500 0.052 0.000 1.051 6 K HN 0.288 nan 8.250 nan 0.000 0.491 7 E N 0.887 121.189 120.200 0.169 0.000 2.153 7 E HA -0.144 4.206 4.350 0.001 0.000 0.194 7 E C -0.448 176.233 176.600 0.134 0.000 0.988 7 E CA 1.420 57.934 56.400 0.190 0.000 0.811 7 E CB 0.066 29.816 29.700 0.083 0.000 0.746 7 E HN 0.386 nan 8.360 nan 0.000 0.466 8 N N -0.407 118.344 118.700 0.086 0.000 2.342 8 N HA 0.339 5.079 4.740 0.001 0.000 0.293 8 N C -1.019 174.520 175.510 0.049 0.000 1.026 8 N CA -0.405 52.683 53.050 0.064 0.000 0.857 8 N CB 1.392 39.902 38.487 0.039 0.000 1.256 8 N HN -0.099 nan 8.380 nan 0.000 0.484 9 M N 1.348 120.988 119.600 0.068 0.000 2.457 9 M HA 0.341 4.821 4.480 0.001 0.000 0.300 9 M C -0.760 175.606 176.300 0.111 0.000 1.141 9 M CA -0.492 54.860 55.300 0.087 0.000 0.901 9 M CB 1.719 34.315 32.600 -0.006 0.000 1.687 9 M HN 0.512 nan 8.290 nan 0.000 0.449 10 H N 2.993 122.134 119.070 0.119 0.000 2.496 10 H HA 0.778 5.334 4.556 0.001 0.000 0.342 10 H C -0.506 174.851 175.328 0.049 0.000 1.170 10 H CA -0.259 55.836 56.048 0.078 0.000 1.274 10 H CB 2.002 31.780 29.762 0.027 0.000 1.538 10 H HN 0.621 nan 8.280 nan 0.000 0.542 11 M N 0.562 120.221 119.600 0.099 0.000 2.501 11 M HA 0.534 5.014 4.480 0.001 0.000 0.293 11 M C -1.531 174.687 176.300 -0.137 0.000 1.192 11 M CA -1.001 54.232 55.300 -0.112 0.000 0.886 11 M CB 3.166 35.616 32.600 -0.249 0.000 1.710 11 M HN 0.193 nan 8.290 nan 0.000 0.457 12 K N 2.522 122.788 120.400 -0.224 0.000 2.324 12 K HA 0.779 5.099 4.320 0.001 0.000 0.253 12 K C -1.809 174.589 176.600 -0.337 0.000 0.932 12 K CA -0.728 55.418 56.287 -0.235 0.000 0.799 12 K CB 3.398 35.799 32.500 -0.166 0.000 1.154 12 K HN 0.832 nan 8.250 nan 0.000 0.425 13 L N 2.526 123.531 121.223 -0.363 0.000 2.381 13 L HA 0.548 4.889 4.340 0.001 0.000 0.268 13 L C -1.796 174.784 176.870 -0.485 0.000 0.997 13 L CA -0.725 53.990 54.840 -0.208 0.000 0.818 13 L CB 1.336 43.513 42.059 0.196 0.000 1.310 13 L HN 0.540 nan 8.230 nan 0.000 0.416 14 Y N 5.029 125.417 120.300 0.147 0.000 2.338 14 Y HA 0.594 5.145 4.550 0.001 0.000 0.333 14 Y C -0.152 175.791 175.900 0.071 0.000 0.968 14 Y CA -0.615 57.547 58.100 0.104 0.000 1.123 14 Y CB 1.864 40.362 38.460 0.063 0.000 1.165 14 Y HN 0.494 nan 8.280 nan 0.000 0.452 15 M N 4.817 124.522 119.600 0.175 0.000 2.395 15 M HA 0.570 5.051 4.480 0.001 0.000 0.307 15 M C -1.490 174.799 176.300 -0.019 0.000 1.091 15 M CA -0.262 55.073 55.300 0.060 0.000 0.919 15 M CB 2.405 35.025 32.600 0.033 0.000 1.662 15 M HN 0.897 nan 8.290 nan 0.000 0.440 16 E N 3.515 123.616 120.200 -0.164 0.000 2.412 16 E HA 0.879 5.230 4.350 0.001 0.000 0.279 16 E C -0.966 175.300 176.600 -0.556 0.000 0.984 16 E CA -0.782 55.363 56.400 -0.424 0.000 0.788 16 E CB 2.277 31.843 29.700 -0.224 0.000 1.277 16 E HN 0.916 nan 8.360 nan 0.000 0.455 17 G N 0.551 108.771 108.800 -0.968 0.000 2.491 17 G HA2 0.343 4.304 3.960 0.001 0.000 0.183 17 G HA3 0.343 4.304 3.960 0.001 0.000 0.183 17 G C -1.262 173.272 174.900 -0.609 0.000 1.221 17 G CA -0.074 44.682 45.100 -0.575 0.000 0.996 17 G HN 0.669 nan 8.290 nan 0.000 0.474 18 T N -0.188 114.303 114.554 -0.105 0.000 2.993 18 T HA 0.612 4.963 4.350 0.001 0.000 0.312 18 T C -1.175 173.643 174.700 0.196 0.000 1.115 18 T CA -0.347 61.840 62.100 0.144 0.000 1.027 18 T CB 2.119 71.062 68.868 0.125 0.000 1.116 18 T HN 0.898 nan 8.240 nan 0.000 0.464 19 V N 3.441 123.459 119.914 0.173 0.000 2.487 19 V HA 0.424 4.544 4.120 0.001 0.000 0.298 19 V C 0.040 176.156 176.094 0.037 0.000 1.028 19 V CA -1.013 61.226 62.300 -0.102 0.000 0.860 19 V CB 1.401 32.718 31.823 -0.843 0.000 0.991 19 V HN 1.002 nan 8.190 nan 0.000 0.427 20 N N 4.631 123.377 118.700 0.077 0.000 2.686 20 N HA -0.265 4.476 4.740 0.001 0.000 0.261 20 N C 1.004 176.493 175.510 -0.035 0.000 1.001 20 N CA 1.390 54.491 53.050 0.086 0.000 0.764 20 N CB -1.028 37.554 38.487 0.159 0.000 0.898 20 N HN 1.215 nan 8.380 nan 0.000 0.544 21 N N -3.238 115.444 118.700 -0.031 0.000 2.929 21 N HA -0.313 4.428 4.740 0.001 0.000 0.234 21 N C -1.170 174.282 175.510 -0.097 0.000 0.908 21 N CA 1.203 54.197 53.050 -0.094 0.000 0.993 21 N CB -1.226 37.170 38.487 -0.153 0.000 1.075 21 N HN 0.486 nan 8.380 nan 0.000 0.603 22 H N 1.040 120.220 119.070 0.184 0.000 2.846 22 H HA 0.140 4.697 4.556 0.001 0.000 0.278 22 H C 0.018 175.562 175.328 0.360 0.000 1.117 22 H CA -0.119 56.084 56.048 0.258 0.000 1.406 22 H CB 0.258 30.197 29.762 0.295 0.000 1.445 22 H HN 0.324 nan 8.280 nan 0.000 0.469 23 H N 3.936 123.190 119.070 0.307 0.000 2.707 23 H HA 0.307 4.864 4.556 0.001 0.000 0.359 23 H C -0.529 175.020 175.328 0.368 0.000 1.113 23 H CA -0.130 56.061 56.048 0.238 0.000 1.422 23 H CB 0.278 30.099 29.762 0.098 0.000 1.443 23 H HN 0.537 nan 8.280 nan 0.000 0.591 24 F N 0.538 120.226 119.950 -0.437 0.000 2.741 24 F HA 0.546 5.073 4.527 0.001 0.000 0.311 24 F C -1.919 173.738 175.800 -0.238 0.000 1.149 24 F CA -1.215 56.688 58.000 -0.163 0.000 0.930 24 F CB 1.375 40.393 39.000 0.030 0.000 1.312 24 F HN 0.459 nan 8.300 nan 0.000 0.450 25 K N 1.651 122.092 120.400 0.067 0.000 2.498 25 K HA 0.771 5.092 4.320 0.001 0.000 0.254 25 K C -2.081 174.677 176.600 0.264 0.000 0.933 25 K CA -0.513 55.798 56.287 0.041 0.000 0.806 25 K CB 2.273 34.812 32.500 0.064 0.000 1.301 25 K HN 0.959 nan 8.250 nan 0.000 0.432 26 C N 1.393 120.861 119.300 0.281 0.000 2.707 26 C HA 0.690 5.150 4.460 0.001 0.000 0.313 26 C C -0.229 174.920 174.990 0.265 0.000 1.209 26 C CA -0.627 58.591 59.018 0.334 0.000 1.635 26 C CB 1.551 29.600 27.740 0.515 0.000 2.206 26 C HN 0.902 nan 8.230 nan 0.000 0.485 27 T N -0.360 114.324 114.554 0.217 0.000 2.924 27 T HA 0.901 5.252 4.350 0.001 0.000 0.291 27 T C -0.548 174.218 174.700 0.110 0.000 1.045 27 T CA -0.397 61.773 62.100 0.117 0.000 1.015 27 T CB 1.709 70.618 68.868 0.068 0.000 1.103 27 T HN 1.090 nan 8.240 nan 0.000 0.496 28 S N 0.279 115.997 115.700 0.031 0.000 2.607 28 S HA 0.791 5.262 4.470 0.001 0.000 0.273 28 S C -1.626 172.951 174.600 -0.039 0.000 1.148 28 S CA -1.051 57.160 58.200 0.018 0.000 0.833 28 S CB 1.892 65.138 63.200 0.076 0.000 1.130 28 S HN 1.120 nan 8.310 nan 0.000 0.470 29 E N 0.056 120.242 120.200 -0.024 0.000 2.340 29 E HA 0.876 5.227 4.350 0.001 0.000 0.273 29 E C -0.101 176.497 176.600 -0.003 0.000 0.891 29 E CA -1.087 55.303 56.400 -0.016 0.000 0.757 29 E CB 1.539 31.241 29.700 0.004 0.000 1.231 29 E HN 1.110 nan 8.360 nan 0.000 0.439 30 G N 0.667 109.474 108.800 0.012 0.000 2.489 30 G HA2 0.592 4.553 3.960 0.001 0.000 0.305 30 G HA3 0.592 4.553 3.960 0.001 0.000 0.305 30 G C -1.602 173.281 174.900 -0.028 0.000 1.311 30 G CA -0.808 44.281 45.100 -0.017 0.000 0.813 30 G HN 0.579 nan 8.290 nan 0.000 0.480 31 E N -1.795 118.317 120.200 -0.146 0.000 2.445 31 E HA 0.814 5.165 4.350 0.001 0.000 0.279 31 E C -0.008 176.470 176.600 -0.204 0.000 1.018 31 E CA -0.307 55.953 56.400 -0.234 0.000 0.816 31 E CB 1.424 30.838 29.700 -0.477 0.000 1.356 31 E HN 1.487 nan 8.360 nan 0.000 0.462 32 G N -0.212 108.584 108.800 -0.006 0.000 2.490 32 G HA2 0.530 4.491 3.960 0.001 0.000 0.308 32 G HA3 0.530 4.491 3.960 0.001 0.000 0.308 32 G C -1.560 173.541 174.900 0.335 0.000 1.286 32 G CA -1.099 44.058 45.100 0.096 0.000 0.825 32 G HN 0.302 nan 8.290 nan 0.000 0.479 33 K N 1.052 121.647 120.400 0.325 0.000 2.464 33 K HA 0.324 4.645 4.320 0.001 0.000 0.252 33 K C -2.338 174.370 176.600 0.180 0.000 1.000 33 K CA -1.587 54.834 56.287 0.222 0.000 0.951 33 K CB 2.998 35.592 32.500 0.157 0.000 1.183 33 K HN 0.016 nan 8.250 nan 0.000 0.445 34 P HA -0.124 nan 4.420 nan 0.000 0.220 34 P C 0.394 177.495 177.300 -0.332 0.000 1.148 34 P CA 1.175 64.039 63.100 -0.393 0.000 0.803 34 P CB 0.046 31.274 31.700 -0.786 0.000 0.782 35 Y N -1.040 119.264 120.300 0.007 0.000 2.482 35 Y HA 0.110 4.661 4.550 0.001 0.000 0.270 35 Y C 1.920 177.846 175.900 0.042 0.000 1.152 35 Y CA 0.464 58.580 58.100 0.027 0.000 1.292 35 Y CB -0.335 38.133 38.460 0.013 0.000 1.070 35 Y HN 0.042 nan 8.280 nan 0.000 0.528 36 E N -0.858 119.441 120.200 0.164 0.000 2.460 36 E HA 0.182 4.532 4.350 0.001 0.000 0.200 36 E C 1.429 178.083 176.600 0.089 0.000 1.011 36 E CA 0.455 56.927 56.400 0.121 0.000 0.912 36 E CB 0.436 30.205 29.700 0.116 0.000 0.953 36 E HN 0.411 nan 8.360 nan 0.000 0.494 37 G N 2.411 111.265 108.800 0.089 0.000 2.137 37 G HA2 -0.267 3.693 3.960 0.001 0.000 0.237 37 G HA3 -0.267 3.693 3.960 0.001 0.000 0.237 37 G C 0.324 175.252 174.900 0.047 0.000 1.002 37 G CA 0.609 45.747 45.100 0.064 0.000 0.702 37 G HN 0.321 nan 8.290 nan 0.000 0.515 38 T N -2.355 112.249 114.554 0.083 0.000 2.912 38 T HA 0.802 5.152 4.350 0.001 0.000 0.288 38 T C -0.571 174.100 174.700 -0.049 0.000 1.030 38 T CA 0.182 62.276 62.100 -0.011 0.000 1.020 38 T CB 2.480 71.400 68.868 0.086 0.000 1.056 38 T HN 1.331 nan 8.240 nan 0.000 0.480 39 Q N 0.141 119.777 119.800 -0.273 0.000 2.527 39 Q HA 0.617 4.957 4.340 0.001 0.000 0.280 39 Q C -1.767 174.091 176.000 -0.237 0.000 0.977 39 Q CA -1.051 54.540 55.803 -0.354 0.000 0.837 39 Q CB 1.660 29.962 28.738 -0.727 0.000 1.454 39 Q HN 0.603 nan 8.270 nan 0.000 0.387 40 T N 2.085 116.551 114.554 -0.147 0.000 2.876 40 T HA 0.681 5.032 4.350 0.001 0.000 0.289 40 T C -0.680 173.957 174.700 -0.104 0.000 1.014 40 T CA -0.633 61.443 62.100 -0.040 0.000 0.986 40 T CB 1.220 70.108 68.868 0.033 0.000 1.021 40 T HN 0.487 nan 8.240 nan 0.000 0.458 41 M N 2.103 121.644 119.600 -0.098 0.000 2.518 41 M HA 0.498 4.979 4.480 0.001 0.000 0.300 41 M C -0.638 175.559 176.300 -0.172 0.000 1.175 41 M CA -0.728 54.502 55.300 -0.117 0.000 0.890 41 M CB 2.978 35.512 32.600 -0.109 0.000 1.710 41 M HN 0.328 nan 8.290 nan 0.000 0.453 42 R N 2.317 122.727 120.500 -0.150 0.000 2.288 42 R HA 0.685 5.026 4.340 0.001 0.000 0.326 42 R C -1.258 174.912 176.300 -0.217 0.000 0.959 42 R CA -0.265 55.706 56.100 -0.215 0.000 0.834 42 R CB 1.244 31.550 30.300 0.010 0.000 1.157 42 R HN 0.578 nan 8.270 nan 0.000 0.470 43 I N 3.141 123.476 120.570 -0.392 0.000 2.441 43 I HA 0.358 4.529 4.170 0.001 0.000 0.295 43 I C -0.362 175.665 176.117 -0.151 0.000 0.994 43 I CA -0.754 60.393 61.300 -0.255 0.000 1.144 43 I CB 1.924 39.682 38.000 -0.403 0.000 1.314 43 I HN 0.299 nan 8.210 nan 0.000 0.445 44 K N 5.287 125.706 120.400 0.033 0.000 2.345 44 K HA 0.547 4.867 4.320 0.001 0.000 0.255 44 K C -1.185 175.513 176.600 0.163 0.000 0.934 44 K CA -0.867 55.480 56.287 0.101 0.000 0.801 44 K CB 2.603 35.178 32.500 0.124 0.000 1.137 44 K HN 0.227 nan 8.250 nan 0.000 0.424 45 V N 3.623 123.636 119.914 0.165 0.000 2.415 45 V HA -0.018 4.103 4.120 0.001 0.000 0.267 45 V C 1.127 177.317 176.094 0.160 0.000 1.042 45 V CA -0.180 62.242 62.300 0.203 0.000 1.000 45 V CB 0.643 32.567 31.823 0.170 0.000 1.015 45 V HN 0.756 nan 8.190 nan 0.000 0.478 46 V N 1.357 121.376 119.914 0.175 0.000 3.621 46 V HA 0.457 4.578 4.120 0.001 0.000 0.285 46 V C 0.436 176.612 176.094 0.138 0.000 1.346 46 V CA 0.368 62.753 62.300 0.142 0.000 1.104 46 V CB -0.241 31.666 31.823 0.140 0.000 0.913 46 V HN 0.855 nan 8.190 nan 0.000 0.432 47 E N -0.467 119.831 120.200 0.163 0.000 2.422 47 E HA 0.488 4.839 4.350 0.001 0.000 0.289 47 E C 0.349 177.071 176.600 0.204 0.000 0.985 47 E CA 0.040 56.540 56.400 0.167 0.000 0.812 47 E CB 1.537 31.342 29.700 0.175 0.000 1.226 47 E HN 0.526 nan 8.360 nan 0.000 0.419 48 G N 2.097 111.009 108.800 0.187 0.000 2.136 48 G HA2 -0.210 3.751 3.960 0.001 0.000 0.242 48 G HA3 -0.210 3.751 3.960 0.001 0.000 0.242 48 G C 0.306 175.279 174.900 0.121 0.000 0.989 48 G CA 0.042 45.262 45.100 0.199 0.000 0.682 48 G HN 0.692 nan 8.290 nan 0.000 0.522 49 G N 0.012 108.865 108.800 0.087 0.000 2.448 49 G HA2 0.702 4.663 3.960 0.001 0.000 0.285 49 G HA3 0.702 4.663 3.960 0.001 0.000 0.285 49 G C -1.215 173.689 174.900 0.007 0.000 1.176 49 G CA -0.529 44.587 45.100 0.027 0.000 0.852 49 G HN 0.303 nan 8.290 nan 0.000 0.530 50 P HA 0.338 nan 4.420 nan 0.000 0.276 50 P C -0.343 176.863 177.300 -0.156 0.000 1.252 50 P CA -0.694 62.360 63.100 -0.077 0.000 0.802 50 P CB 0.828 32.482 31.700 -0.078 0.000 1.035 51 L N 2.701 123.763 121.223 -0.269 0.000 2.319 51 L HA 0.217 4.558 4.340 0.001 0.000 0.280 51 L C -1.324 175.229 176.870 -0.528 0.000 1.099 51 L CA -1.388 53.116 54.840 -0.560 0.000 0.828 51 L CB 0.748 42.242 42.059 -0.942 0.000 1.150 51 L HN 0.345 nan 8.230 nan 0.000 0.442 52 P HA 0.022 nan 4.420 nan 0.000 0.253 52 P C -0.691 176.495 177.300 -0.190 0.000 1.281 52 P CA 0.391 63.293 63.100 -0.330 0.000 0.792 52 P CB -0.269 31.137 31.700 -0.489 0.000 1.193 53 F N -2.658 117.164 119.950 -0.213 0.000 2.643 53 F HA 0.789 5.317 4.527 0.001 0.000 0.314 53 F C -0.627 175.068 175.800 -0.175 0.000 1.096 53 F CA -2.494 55.377 58.000 -0.214 0.000 0.953 53 F CB 0.410 39.231 39.000 -0.299 0.000 1.345 53 F HN -0.221 nan 8.300 nan 0.000 0.468 54 A N 1.650 124.518 122.820 0.081 0.000 2.548 54 A HA 0.171 4.491 4.320 0.001 0.000 0.247 54 A C 0.558 178.219 177.584 0.128 0.000 1.067 54 A CA -0.157 51.905 52.037 0.043 0.000 0.757 54 A CB -0.626 18.375 19.000 0.002 0.000 0.996 54 A HN 0.950 nan 8.150 nan 0.000 0.504 55 F N 1.730 121.647 119.950 -0.055 0.000 2.216 55 F HA -0.182 4.346 4.527 0.001 0.000 0.300 55 F C 1.603 177.487 175.800 0.139 0.000 1.085 55 F CA 2.230 60.231 58.000 0.001 0.000 1.326 55 F CB 0.125 39.091 39.000 -0.057 0.000 1.027 55 F HN 0.715 nan 8.300 nan 0.000 0.497 56 D N 0.749 121.317 120.400 0.280 0.000 2.239 56 D HA -0.231 4.409 4.640 0.001 0.000 0.202 56 D C 2.198 178.794 176.300 0.493 0.000 0.993 56 D CA 1.844 56.042 54.000 0.330 0.000 0.874 56 D CB -0.500 40.291 40.800 -0.015 0.000 0.922 56 D HN 0.587 nan 8.370 nan 0.000 0.464 57 I N -2.527 118.215 120.570 0.287 0.000 3.111 57 I HA -0.048 4.122 4.170 0.001 0.000 0.272 57 I C 1.665 177.904 176.117 0.203 0.000 1.268 57 I CA 0.649 62.145 61.300 0.327 0.000 1.467 57 I CB -0.163 37.843 38.000 0.011 0.000 1.087 57 I HN -0.115 nan 8.210 nan 0.000 0.467 58 L N 0.892 122.151 121.223 0.060 0.000 2.554 58 L HA 0.309 4.650 4.340 0.001 0.000 0.225 58 L C 2.866 179.822 176.870 0.142 0.000 1.104 58 L CA 0.509 55.333 54.840 -0.026 0.000 0.866 58 L CB -0.410 41.470 42.059 -0.297 0.000 1.047 58 L HN 0.271 nan 8.230 nan 0.000 0.468 59 A N 1.071 124.055 122.820 0.272 0.000 1.917 59 A HA -0.248 4.072 4.320 0.001 0.000 0.219 59 A C 2.344 180.060 177.584 0.220 0.000 1.182 59 A CA 2.551 54.809 52.037 0.369 0.000 0.633 59 A CB -0.942 18.317 19.000 0.433 0.000 0.819 59 A HN 0.487 nan 8.150 nan 0.000 0.448 60 T N -3.441 111.131 114.554 0.030 0.000 3.160 60 T HA 0.092 4.443 4.350 0.001 0.000 0.257 60 T C 1.403 176.072 174.700 -0.051 0.000 1.147 60 T CA 1.213 63.240 62.100 -0.122 0.000 1.064 60 T CB -0.050 68.656 68.868 -0.270 0.000 0.949 60 T HN 0.241 nan 8.240 nan 0.000 0.526 61 S N 0.151 115.899 115.700 0.080 0.000 2.535 61 S HA 0.380 4.850 4.470 0.001 0.000 0.214 61 S C 0.154 174.800 174.600 0.077 0.000 0.980 61 S CA -0.528 57.794 58.200 0.202 0.000 0.907 61 S CB -0.192 63.068 63.200 0.100 0.000 0.790 61 S HN 0.497 nan 8.310 nan 0.000 0.510 67 Y N 0.777 121.092 120.300 0.025 0.000 2.509 67 Y HA -0.038 4.513 4.550 0.001 0.000 0.293 67 Y C 2.569 178.403 175.900 -0.110 0.000 1.133 67 Y CA 1.382 59.288 58.100 -0.323 0.000 1.283 67 Y CB -0.019 37.725 38.460 -1.193 0.000 1.001 67 Y HN 0.474 nan 8.280 nan 0.000 0.555 68 T N -0.378 114.393 114.554 0.361 0.000 2.915 68 T HA -0.142 4.208 4.350 0.001 0.000 0.269 68 T C 0.461 175.068 174.700 -0.155 0.000 1.071 68 T CA 0.958 63.156 62.100 0.164 0.000 1.132 68 T CB -0.422 68.528 68.868 0.136 0.000 0.878 68 T HN 0.138 nan 8.240 nan 0.000 0.479 69 F N 1.325 121.293 119.950 0.030 0.000 2.980 69 F HA 0.461 4.989 4.527 0.001 0.000 0.299 69 F C 0.180 175.939 175.800 -0.068 0.000 1.211 69 F CA -0.803 57.175 58.000 -0.037 0.000 1.328 69 F CB -0.588 38.391 39.000 -0.035 0.000 1.154 69 F HN 0.038 nan 8.300 nan 0.000 0.528 70 I N 0.699 121.316 120.570 0.078 0.000 2.433 70 I HA 0.202 4.372 4.170 0.001 0.000 0.292 70 I C -0.068 176.096 176.117 0.079 0.000 1.001 70 I CA -1.028 60.291 61.300 0.032 0.000 1.119 70 I CB 1.476 39.478 38.000 0.003 0.000 1.289 70 I HN -0.028 nan 8.210 nan 0.000 0.438 71 N N 5.210 123.917 118.700 0.012 0.000 2.415 71 N HA 0.066 4.807 4.740 0.001 0.000 0.250 71 N C -0.689 174.811 175.510 -0.017 0.000 1.127 71 N CA -0.065 53.013 53.050 0.046 0.000 0.945 71 N CB 0.092 38.604 38.487 0.042 0.000 1.196 71 N HN 0.379 nan 8.380 nan 0.000 0.499 72 H N 1.289 120.357 119.070 -0.005 0.000 3.067 72 H HA 0.152 4.709 4.556 0.001 0.000 0.265 72 H C 0.563 175.856 175.328 -0.058 0.000 1.234 72 H CA -0.116 55.898 56.048 -0.057 0.000 1.452 72 H CB 0.165 29.878 29.762 -0.082 0.000 1.527 72 H HN 0.522 nan 8.280 nan 0.000 0.486 73 T N 0.749 115.279 114.554 -0.039 0.000 2.824 73 T HA 0.358 4.709 4.350 0.001 0.000 0.277 73 T C 0.312 174.984 174.700 -0.047 0.000 0.975 73 T CA -0.834 61.255 62.100 -0.017 0.000 0.966 73 T CB 1.346 70.204 68.868 -0.017 0.000 1.054 73 T HN 0.804 nan 8.240 nan 0.000 0.533 74 Q N -0.663 119.144 119.800 0.012 0.000 0.968 74 Q HA -0.200 4.140 4.340 0.001 0.000 0.349 74 Q C 1.428 177.473 176.000 0.074 0.000 1.042 74 Q CA 0.959 56.799 55.803 0.062 0.000 0.517 74 Q CB -1.895 26.916 28.738 0.121 0.000 5.043 74 Q HN 1.071 nan 8.270 nan 0.000 0.448 75 G N 0.167 109.076 108.800 0.181 0.000 2.776 75 G HA2 0.153 4.113 3.960 0.001 0.000 0.209 75 G HA3 0.153 4.113 3.960 0.001 0.000 0.209 75 G C 0.426 175.368 174.900 0.071 0.000 1.145 75 G CA 0.252 45.442 45.100 0.150 0.000 0.791 75 G HN 0.334 nan 8.290 nan 0.000 0.530 76 I N 2.284 122.814 120.570 -0.066 0.000 2.769 76 I HA 0.059 4.229 4.170 0.001 0.000 0.285 76 I C -1.911 174.127 176.117 -0.132 0.000 1.173 76 I CA -1.434 59.739 61.300 -0.212 0.000 1.389 76 I CB 0.505 38.163 38.000 -0.571 0.000 1.404 76 I HN -0.080 nan 8.210 nan 0.000 0.544 77 P HA -0.078 nan 4.420 nan 0.000 0.262 77 P C -0.479 176.716 177.300 -0.176 0.000 1.182 77 P CA 0.119 63.170 63.100 -0.082 0.000 0.761 77 P CB 0.376 32.060 31.700 -0.027 0.000 0.795 78 D N 3.275 123.548 120.400 -0.212 0.000 2.499 78 D HA 0.059 4.699 4.640 0.001 0.000 0.225 78 D C 0.772 176.896 176.300 -0.294 0.000 1.124 78 D CA -0.586 53.158 54.000 -0.428 0.000 0.938 78 D CB -0.302 40.252 40.800 -0.411 0.000 1.014 78 D HN 0.169 nan 8.370 nan 0.000 0.517 79 F N 3.073 122.721 119.950 -0.502 0.000 2.147 79 F HA -0.256 4.272 4.527 0.001 0.000 0.301 79 F C 1.022 176.373 175.800 -0.748 0.000 1.084 79 F CA 1.738 59.349 58.000 -0.650 0.000 1.268 79 F CB -0.118 38.333 39.000 -0.915 0.000 1.009 79 F HN 0.282 nan 8.300 nan 0.000 0.486 80 F N 0.309 120.059 119.950 -0.332 0.000 2.094 80 F HA -0.026 4.501 4.527 0.001 0.000 0.291 80 F C 2.356 178.080 175.800 -0.126 0.000 1.109 80 F CA 1.272 58.960 58.000 -0.521 0.000 1.221 80 F CB -1.061 37.602 39.000 -0.560 0.000 1.014 80 F HN -0.295 nan 8.300 nan 0.000 0.473 81 K N 0.285 120.760 120.400 0.126 0.000 2.152 81 K HA -0.207 4.113 4.320 0.001 0.000 0.206 81 K C 1.994 178.704 176.600 0.183 0.000 1.048 81 K CA 1.447 57.865 56.287 0.218 0.000 0.933 81 K CB -0.397 32.120 32.500 0.027 0.000 0.721 81 K HN 0.406 nan 8.250 nan 0.000 0.447 82 Q N 0.309 120.093 119.800 -0.026 0.000 2.224 82 Q HA -0.106 4.234 4.340 0.001 0.000 0.203 82 Q C 2.058 177.985 176.000 -0.121 0.000 0.970 82 Q CA 1.568 57.327 55.803 -0.072 0.000 0.865 82 Q CB 0.031 28.675 28.738 -0.157 0.000 0.922 82 Q HN 0.353 nan 8.270 nan 0.000 0.445 83 S N -0.537 115.010 115.700 -0.255 0.000 2.515 83 S HA -0.025 4.446 4.470 0.001 0.000 0.231 83 S C 0.386 174.795 174.600 -0.319 0.000 0.987 83 S CA -0.088 57.888 58.200 -0.374 0.000 0.936 83 S CB -0.178 62.712 63.200 -0.515 0.000 0.766 83 S HN 0.091 nan 8.310 nan 0.000 0.528 84 F N 2.842 122.806 119.950 0.024 0.000 2.418 84 F HA 0.364 4.891 4.527 0.001 0.000 0.341 84 F C -0.975 174.831 175.800 0.010 0.000 1.120 84 F CA -2.161 55.861 58.000 0.038 0.000 1.232 84 F CB 0.607 39.642 39.000 0.058 0.000 1.175 84 F HN -0.028 nan 8.300 nan 0.000 0.569 85 P HA -0.033 nan 4.420 nan 0.000 0.236 85 P C 0.525 177.916 177.300 0.153 0.000 1.177 85 P CA 0.925 64.164 63.100 0.231 0.000 0.773 85 P CB 0.234 32.012 31.700 0.129 0.000 0.878 86 E N 0.193 120.405 120.200 0.021 0.000 2.152 86 E HA 0.180 4.530 4.350 0.001 0.000 0.192 86 E C 1.389 177.918 176.600 -0.117 0.000 0.983 86 E CA 1.035 57.412 56.400 -0.038 0.000 0.818 86 E CB -0.707 28.956 29.700 -0.061 0.000 0.758 86 E HN 0.300 nan 8.360 nan 0.000 0.467 87 G N -0.083 108.512 108.800 -0.342 0.000 2.681 87 G HA2 -0.096 3.864 3.960 0.001 0.000 0.220 87 G HA3 -0.096 3.864 3.960 0.001 0.000 0.220 87 G C -0.406 174.317 174.900 -0.295 0.000 1.353 87 G CA -0.380 44.369 45.100 -0.586 0.000 0.872 87 G HN 0.391 nan 8.290 nan 0.000 0.557 88 F N -2.445 117.366 119.950 -0.231 0.000 2.741 88 F HA 0.886 5.414 4.527 0.001 0.000 0.313 88 F C -0.001 175.830 175.800 0.051 0.000 1.153 88 F CA -0.272 57.670 58.000 -0.096 0.000 0.931 88 F CB 1.361 40.307 39.000 -0.091 0.000 1.335 88 F HN 1.314 nan 8.300 nan 0.000 0.460 89 T N -1.226 113.530 114.554 0.336 0.000 2.916 89 T HA 0.728 5.079 4.350 0.001 0.000 0.292 89 T C -1.509 173.493 174.700 0.503 0.000 1.064 89 T CA -0.617 61.611 62.100 0.213 0.000 1.011 89 T CB 2.236 71.141 68.868 0.062 0.000 1.152 89 T HN 1.275 nan 8.240 nan 0.000 0.510 90 W N 0.977 122.428 121.300 0.251 0.000 3.032 90 W HA 0.735 5.396 4.660 0.002 0.000 0.335 90 W C -1.301 175.251 176.519 0.055 0.000 1.154 90 W CA -1.017 56.445 57.345 0.196 0.000 1.204 90 W CB 1.120 30.783 29.460 0.338 0.000 1.416 90 W HN 1.000 nan 8.180 nan 0.000 0.521 91 E N 2.383 122.766 120.200 0.304 0.000 2.367 91 E HA 0.778 5.129 4.350 0.001 0.000 0.273 91 E C -1.524 175.222 176.600 0.243 0.000 0.903 91 E CA -1.272 55.259 56.400 0.218 0.000 0.764 91 E CB 3.535 33.257 29.700 0.037 0.000 1.252 91 E HN 0.525 nan 8.360 nan 0.000 0.446 92 R N 0.827 121.480 120.500 0.255 0.000 2.668 92 R HA 0.534 4.875 4.340 0.001 0.000 0.272 92 R C -2.099 174.268 176.300 0.111 0.000 1.019 92 R CA -0.832 55.364 56.100 0.159 0.000 0.894 92 R CB 2.589 33.021 30.300 0.220 0.000 1.228 92 R HN 0.434 nan 8.270 nan 0.000 0.460 93 V N 2.758 122.705 119.914 0.055 0.000 2.487 93 V HA 0.573 4.693 4.120 0.001 0.000 0.298 93 V C -1.207 174.910 176.094 0.038 0.000 1.028 93 V CA -0.094 62.239 62.300 0.056 0.000 0.860 93 V CB 2.043 33.886 31.823 0.033 0.000 0.991 93 V HN 0.868 nan 8.190 nan 0.000 0.427 94 T N 5.145 119.742 114.554 0.070 0.000 2.758 94 T HA 0.466 4.816 4.350 0.001 0.000 0.285 94 T C -0.229 174.499 174.700 0.046 0.000 0.981 94 T CA -0.162 61.953 62.100 0.025 0.000 0.965 94 T CB 1.086 70.002 68.868 0.079 0.000 0.927 94 T HN 0.803 nan 8.240 nan 0.000 0.448 95 T N 4.006 118.531 114.554 -0.048 0.000 2.772 95 T HA 0.386 4.736 4.350 0.001 0.000 0.288 95 T C -0.643 174.008 174.700 -0.082 0.000 0.994 95 T CA -0.469 61.623 62.100 -0.014 0.000 0.951 95 T CB 0.115 68.971 68.868 -0.020 0.000 0.933 95 T HN 0.371 nan 8.240 nan 0.000 0.447 96 Y N 1.810 122.101 120.300 -0.015 0.000 2.335 96 Y HA 0.154 4.704 4.550 0.001 0.000 0.331 96 Y C 1.810 177.707 175.900 -0.005 0.000 1.094 96 Y CA -0.599 57.517 58.100 0.025 0.000 1.253 96 Y CB 0.585 39.066 38.460 0.034 0.000 1.203 96 Y HN 0.705 nan 8.280 nan 0.000 0.508 97 E N 0.966 121.239 120.200 0.121 0.000 2.331 97 E HA -0.201 4.150 4.350 0.001 0.000 0.199 97 E C 0.507 177.151 176.600 0.075 0.000 1.008 97 E CA 1.276 57.722 56.400 0.076 0.000 0.843 97 E CB 0.063 29.801 29.700 0.064 0.000 0.761 97 E HN 0.688 nan 8.360 nan 0.000 0.507 98 D N -1.484 118.978 120.400 0.104 0.000 2.388 98 D HA 0.089 4.730 4.640 0.001 0.000 0.221 98 D C 1.143 177.451 176.300 0.013 0.000 1.133 98 D CA 0.504 54.541 54.000 0.061 0.000 0.831 98 D CB 0.652 41.497 40.800 0.074 0.000 0.962 98 D HN 0.163 nan 8.370 nan 0.000 0.502 99 G N -0.540 108.253 108.800 -0.010 0.000 2.436 99 G HA2 -0.143 3.818 3.960 0.001 0.000 0.204 99 G HA3 -0.143 3.818 3.960 0.001 0.000 0.204 99 G C 0.760 175.514 174.900 -0.243 0.000 1.026 99 G CA -0.167 44.880 45.100 -0.090 0.000 0.658 99 G HN 0.721 nan 8.290 nan 0.000 0.499 100 G N 0.020 108.528 108.800 -0.487 0.000 2.414 100 G HA2 0.520 4.481 3.960 0.001 0.000 0.236 100 G HA3 0.520 4.481 3.960 0.001 0.000 0.236 100 G C -0.266 174.254 174.900 -0.634 0.000 1.293 100 G CA 0.841 45.138 45.100 -1.339 0.000 0.869 100 G HN 1.183 nan 8.290 nan 0.000 0.556 101 V N 3.000 122.593 119.914 -0.536 0.000 2.638 101 V HA 0.495 4.616 4.120 0.001 0.000 0.306 101 V C -0.585 175.585 176.094 0.128 0.000 1.052 101 V CA -0.740 61.520 62.300 -0.067 0.000 0.885 101 V CB 1.674 33.471 31.823 -0.044 0.000 0.999 101 V HN 0.703 nan 8.190 nan 0.000 0.424 102 L N 5.176 126.557 121.223 0.264 0.000 2.404 102 L HA 0.784 5.125 4.340 0.001 0.000 0.272 102 L C 0.132 177.119 176.870 0.195 0.000 0.980 102 L CA 0.173 55.195 54.840 0.304 0.000 0.836 102 L CB 2.144 44.472 42.059 0.447 0.000 1.238 102 L HN 0.863 nan 8.230 nan 0.000 0.408 103 T N 2.357 116.996 114.554 0.142 0.000 2.867 103 T HA 0.935 5.286 4.350 0.001 0.000 0.282 103 T C -0.304 174.460 174.700 0.107 0.000 1.000 103 T CA -0.195 61.971 62.100 0.110 0.000 1.042 103 T CB 1.653 70.562 68.868 0.068 0.000 0.973 103 T HN 0.958 nan 8.240 nan 0.000 0.465 104 A N 2.674 125.570 122.820 0.127 0.000 2.422 104 A HA 0.837 5.158 4.320 0.001 0.000 0.302 104 A C 0.084 177.645 177.584 -0.037 0.000 1.041 104 A CA -0.909 51.180 52.037 0.086 0.000 0.708 104 A CB 1.587 20.742 19.000 0.259 0.000 1.257 104 A HN 1.326 nan 8.150 nan 0.000 0.414 105 T N -0.246 114.177 114.554 -0.218 0.000 2.861 105 T HA 0.749 5.100 4.350 0.001 0.000 0.287 105 T C -0.838 173.526 174.700 -0.559 0.000 1.003 105 T CA -0.663 61.244 62.100 -0.320 0.000 0.977 105 T CB 1.831 70.597 68.868 -0.171 0.000 0.996 105 T HN 0.727 nan 8.240 nan 0.000 0.448 106 Q N 1.558 120.899 119.800 -0.765 0.000 2.345 106 Q HA 0.397 4.737 4.340 0.001 0.000 0.275 106 Q C -2.134 173.570 176.000 -0.494 0.000 1.063 106 Q CA -0.446 54.842 55.803 -0.858 0.000 0.819 106 Q CB 2.913 30.536 28.738 -1.858 0.000 1.356 106 Q HN 0.975 nan 8.270 nan 0.000 0.418 107 D N 0.671 120.895 120.400 -0.292 0.000 2.391 107 D HA 0.451 5.092 4.640 0.001 0.000 0.245 107 D C -1.348 174.886 176.300 -0.110 0.000 1.069 107 D CA -0.050 53.847 54.000 -0.171 0.000 0.831 107 D CB 1.509 42.255 40.800 -0.091 0.000 1.204 107 D HN 0.241 nan 8.370 nan 0.000 0.503 108 T N 2.384 116.808 114.554 -0.217 0.000 2.770 108 T HA 0.574 4.925 4.350 0.001 0.000 0.283 108 T C -0.647 174.008 174.700 -0.075 0.000 0.988 108 T CA -0.673 61.342 62.100 -0.141 0.000 0.957 108 T CB 1.079 69.541 68.868 -0.677 0.000 0.930 108 T HN 0.423 nan 8.240 nan 0.000 0.443 109 S N 2.764 118.550 115.700 0.144 0.000 2.667 109 S HA 0.839 5.309 4.470 0.001 0.000 0.292 109 S C -1.283 173.488 174.600 0.285 0.000 1.126 109 S CA -1.042 57.268 58.200 0.184 0.000 0.881 109 S CB 1.632 64.894 63.200 0.102 0.000 1.132 109 S HN 0.479 nan 8.310 nan 0.000 0.492 110 L N 1.117 122.509 121.223 0.282 0.000 2.343 110 L HA 0.573 4.914 4.340 0.001 0.000 0.278 110 L C -1.176 175.755 176.870 0.102 0.000 0.996 110 L CA -0.089 54.847 54.840 0.160 0.000 0.831 110 L CB 1.284 43.417 42.059 0.124 0.000 1.232 110 L HN 0.861 nan 8.230 nan 0.000 0.413 111 Q N 4.426 124.264 119.800 0.064 0.000 2.292 111 Q HA 0.350 4.691 4.340 0.001 0.000 0.270 111 Q C -0.953 175.068 176.000 0.034 0.000 1.024 111 Q CA -0.702 55.132 55.803 0.052 0.000 0.768 111 Q CB 1.848 30.620 28.738 0.056 0.000 1.250 111 Q HN 0.647 nan 8.270 nan 0.000 0.447 112 D N 1.697 122.114 120.400 0.028 0.000 2.723 112 D HA -0.196 4.444 4.640 0.001 0.000 0.236 112 D C 0.731 177.040 176.300 0.015 0.000 1.138 112 D CA 1.693 55.705 54.000 0.020 0.000 0.676 112 D CB -0.666 40.144 40.800 0.018 0.000 1.069 112 D HN 1.155 nan 8.370 nan 0.000 0.430 113 G N -0.855 107.952 108.800 0.011 0.000 2.184 113 G HA2 -0.362 3.599 3.960 0.001 0.000 0.264 113 G HA3 -0.362 3.599 3.960 0.001 0.000 0.264 113 G C 0.526 175.429 174.900 0.005 0.000 0.975 113 G CA 0.631 45.733 45.100 0.003 0.000 0.642 113 G HN 0.782 nan 8.290 nan 0.000 0.536 114 C N 1.073 120.379 119.300 0.009 0.000 2.382 114 C HA 0.759 5.219 4.460 0.001 0.000 0.327 114 C C 0.921 175.908 174.990 -0.006 0.000 1.250 114 C CA -1.293 57.735 59.018 0.017 0.000 1.707 114 C CB 0.206 27.959 27.740 0.022 0.000 2.272 114 C HN 0.425 nan 8.230 nan 0.000 0.506 115 L N 6.108 127.314 121.223 -0.028 0.000 2.410 115 L HA 0.387 4.727 4.340 0.001 0.000 0.273 115 L C -0.279 176.493 176.870 -0.164 0.000 1.152 115 L CA 0.283 55.087 54.840 -0.059 0.000 0.855 115 L CB 0.504 42.544 42.059 -0.032 0.000 1.129 115 L HN 0.553 nan 8.230 nan 0.000 0.463 116 I N 3.391 123.936 120.570 -0.042 0.000 2.433 116 I HA 0.336 4.507 4.170 0.001 0.000 0.292 116 I C -0.910 175.324 176.117 0.196 0.000 1.001 116 I CA -0.310 60.992 61.300 0.003 0.000 1.119 116 I CB 1.468 39.555 38.000 0.145 0.000 1.289 116 I HN 0.227 nan 8.210 nan 0.000 0.438 117 Y N 4.436 124.823 120.300 0.144 0.000 2.364 117 Y HA 0.479 5.029 4.550 0.001 0.000 0.340 117 Y C 0.012 175.997 175.900 0.141 0.000 0.975 117 Y CA -1.544 56.624 58.100 0.113 0.000 1.089 117 Y CB 1.404 39.944 38.460 0.135 0.000 1.192 117 Y HN 0.441 nan 8.280 nan 0.000 0.454 118 N N 2.590 121.423 118.700 0.222 0.000 2.491 118 N HA 0.524 5.265 4.740 0.001 0.000 0.274 118 N C -1.860 173.640 175.510 -0.017 0.000 1.023 118 N CA -0.204 52.934 53.050 0.147 0.000 0.902 118 N CB 1.928 40.473 38.487 0.096 0.000 1.267 118 N HN 0.375 nan 8.380 nan 0.000 0.503 119 V N 2.874 122.771 119.914 -0.028 0.000 2.495 119 V HA 0.526 4.647 4.120 0.001 0.000 0.298 119 V C -0.193 175.829 176.094 -0.120 0.000 1.031 119 V CA -0.876 61.335 62.300 -0.149 0.000 0.871 119 V CB 1.900 33.634 31.823 -0.148 0.000 0.988 119 V HN 0.364 nan 8.190 nan 0.000 0.432 120 K N 4.612 124.922 120.400 -0.150 0.000 2.270 120 K HA 0.664 4.984 4.320 0.001 0.000 0.255 120 K C -1.288 175.260 176.600 -0.087 0.000 0.936 120 K CA -0.628 55.590 56.287 -0.116 0.000 0.809 120 K CB 2.757 35.199 32.500 -0.098 0.000 1.131 120 K HN 0.410 nan 8.250 nan 0.000 0.427 121 I N 2.109 122.636 120.570 -0.071 0.000 2.433 121 I HA 0.397 4.567 4.170 0.001 0.000 0.292 121 I C -0.265 175.863 176.117 0.019 0.000 1.001 121 I CA -0.773 60.536 61.300 0.014 0.000 1.119 121 I CB 1.724 39.803 38.000 0.132 0.000 1.289 121 I HN 0.486 nan 8.210 nan 0.000 0.438 122 R N 2.927 123.462 120.500 0.058 0.000 2.507 122 R HA 0.630 4.971 4.340 0.001 0.000 0.298 122 R C -0.533 175.832 176.300 0.108 0.000 1.087 122 R CA -0.330 55.810 56.100 0.068 0.000 0.917 122 R CB 1.755 32.082 30.300 0.044 0.000 1.173 122 R HN 0.884 nan 8.270 nan 0.000 0.472 123 G N 2.411 111.286 108.800 0.125 0.000 2.461 123 G HA2 0.571 4.532 3.960 0.001 0.000 0.323 123 G HA3 0.571 4.532 3.960 0.001 0.000 0.323 123 G C -0.959 174.086 174.900 0.241 0.000 1.229 123 G CA -0.447 44.794 45.100 0.236 0.000 0.941 123 G HN 0.462 nan 8.290 nan 0.000 0.477 124 V N 0.123 120.173 119.914 0.227 0.000 3.130 124 V HA 0.778 4.899 4.120 0.001 0.000 0.310 124 V C 0.445 176.542 176.094 0.005 0.000 1.158 124 V CA -0.894 61.485 62.300 0.131 0.000 1.029 124 V CB 1.658 33.514 31.823 0.055 0.000 1.057 124 V HN 0.961 nan 8.190 nan 0.000 0.436 125 N N -0.518 118.190 118.700 0.014 0.000 2.782 125 N HA -0.203 4.538 4.740 0.001 0.000 0.251 125 N C -0.775 174.639 175.510 -0.159 0.000 1.101 125 N CA 1.045 54.053 53.050 -0.070 0.000 0.764 125 N CB -1.618 36.808 38.487 -0.102 0.000 1.122 125 N HN 0.756 nan 8.380 nan 0.000 0.561 126 F N 1.116 121.046 119.950 -0.034 0.000 2.504 126 F HA 0.165 4.692 4.527 0.001 0.000 0.369 126 F C 1.537 177.325 175.800 -0.020 0.000 1.082 126 F CA 0.283 58.249 58.000 -0.056 0.000 1.216 126 F CB 0.477 39.410 39.000 -0.111 0.000 1.108 126 F HN 0.033 nan 8.300 nan 0.000 0.554 127 T N -0.742 113.883 114.554 0.118 0.000 2.928 127 T HA 0.060 4.410 4.350 0.001 0.000 0.305 127 T C 1.276 176.035 174.700 0.099 0.000 1.035 127 T CA -0.243 61.907 62.100 0.082 0.000 1.145 127 T CB 1.053 69.952 68.868 0.052 0.000 0.963 127 T HN 0.714 nan 8.240 nan 0.000 0.545 128 S N 2.734 118.484 115.700 0.083 0.000 2.400 128 S HA -0.200 4.270 4.470 0.001 0.000 0.232 128 S C 1.382 176.019 174.600 0.063 0.000 1.025 128 S CA 1.297 59.547 58.200 0.082 0.000 0.993 128 S CB -0.708 62.534 63.200 0.070 0.000 0.808 128 S HN 0.866 nan 8.310 nan 0.000 0.478 129 N N 1.097 119.828 118.700 0.051 0.000 2.254 129 N HA 0.276 5.017 4.740 0.001 0.000 0.190 129 N C 0.812 176.342 175.510 0.035 0.000 1.107 129 N CA 0.115 53.187 53.050 0.037 0.000 0.869 129 N CB 0.270 38.775 38.487 0.030 0.000 0.983 129 N HN 0.489 nan 8.380 nan 0.000 0.487 130 G N 1.585 110.413 108.800 0.047 0.000 2.634 130 G HA2 0.091 4.052 3.960 0.001 0.000 0.255 130 G HA3 0.091 4.052 3.960 0.001 0.000 0.255 130 G C -1.354 173.567 174.900 0.034 0.000 1.205 130 G CA -0.903 44.224 45.100 0.046 0.000 0.884 130 G HN -0.073 nan 8.290 nan 0.000 0.549 131 P HA -0.114 nan 4.420 nan 0.000 0.219 131 P C 1.903 179.197 177.300 -0.011 0.000 1.146 131 P CA 0.673 63.774 63.100 0.001 0.000 0.808 131 P CB 0.129 31.827 31.700 -0.004 0.000 0.779 132 V N -0.029 119.883 119.914 -0.004 0.000 2.283 132 V HA -0.190 3.931 4.120 0.001 0.000 0.243 132 V C 2.631 178.712 176.094 -0.022 0.000 1.039 132 V CA 1.745 64.015 62.300 -0.050 0.000 1.016 132 V CB -1.077 30.666 31.823 -0.132 0.000 0.650 132 V HN 0.024 nan 8.190 nan 0.000 0.449 133 M N -0.598 119.012 119.600 0.016 0.000 2.394 133 M HA -0.023 4.458 4.480 0.001 0.000 0.264 133 M C 1.889 178.200 176.300 0.019 0.000 1.073 133 M CA 1.122 56.446 55.300 0.040 0.000 1.111 133 M CB -1.008 31.638 32.600 0.078 0.000 1.401 133 M HN 0.325 nan 8.290 nan 0.000 0.448 134 Q N 0.728 120.534 119.800 0.009 0.000 2.444 134 Q HA 0.063 4.404 4.340 0.001 0.000 0.206 134 Q C 0.036 176.023 176.000 -0.022 0.000 0.948 134 Q CA 0.087 55.887 55.803 -0.005 0.000 0.946 134 Q CB -0.149 28.588 28.738 -0.001 0.000 1.027 134 Q HN 0.431 nan 8.270 nan 0.000 0.513 135 K N 0.743 121.127 120.400 -0.027 0.000 3.278 135 K HA -0.184 4.137 4.320 0.001 0.000 0.270 135 K C -0.155 176.420 176.600 -0.042 0.000 0.955 135 K CA 0.480 56.743 56.287 -0.041 0.000 0.723 135 K CB -0.713 31.753 32.500 -0.058 0.000 1.382 135 K HN 0.068 nan 8.250 nan 0.000 0.461 136 K N 1.013 121.389 120.400 -0.041 0.000 2.981 136 K HA 0.053 4.373 4.320 0.001 0.000 0.213 136 K C 0.154 176.714 176.600 -0.067 0.000 1.154 136 K CA 0.169 56.428 56.287 -0.047 0.000 1.111 136 K CB 0.787 33.265 32.500 -0.035 0.000 0.975 136 K HN 0.430 nan 8.250 nan 0.000 0.462 137 T N -2.863 111.642 114.554 -0.081 0.000 2.930 137 T HA 0.560 4.910 4.350 0.001 0.000 0.290 137 T C 0.309 174.935 174.700 -0.123 0.000 1.052 137 T CA -0.815 61.212 62.100 -0.123 0.000 1.017 137 T CB 1.406 70.176 68.868 -0.163 0.000 1.137 137 T HN 0.095 nan 8.240 nan 0.000 0.511 138 L N 1.213 122.343 121.223 -0.156 0.000 3.291 138 L HA 0.561 4.902 4.340 0.001 0.000 0.307 138 L C 0.984 177.778 176.870 -0.127 0.000 1.303 138 L CA -0.314 54.454 54.840 -0.119 0.000 0.949 138 L CB -0.008 41.990 42.059 -0.100 0.000 1.375 138 L HN 1.339 nan 8.230 nan 0.000 0.596 139 G N -0.657 108.021 108.800 -0.205 0.000 2.756 139 G HA2 -0.224 3.737 3.960 0.001 0.000 0.678 139 G HA3 -0.224 3.737 3.960 0.001 0.000 0.678 139 G C -1.168 173.564 174.900 -0.280 0.000 1.349 139 G CA -0.827 44.153 45.100 -0.200 0.000 0.847 139 G HN 0.126 nan 8.290 nan 0.000 0.548 140 W N 0.699 122.050 121.300 0.085 0.000 2.449 140 W HA 0.613 5.273 4.660 0.000 0.000 0.331 140 W C 0.833 177.403 176.519 0.084 0.000 1.119 140 W CA -0.690 56.709 57.345 0.091 0.000 1.240 140 W CB 0.884 30.387 29.460 0.072 0.000 1.251 140 W HN 0.541 nan 8.180 nan 0.000 0.576 141 E N 1.146 121.561 120.200 0.359 0.000 2.391 141 E HA 0.346 4.697 4.350 0.001 0.000 0.255 141 E C 0.193 176.904 176.600 0.184 0.000 1.187 141 E CA -0.251 56.285 56.400 0.226 0.000 0.941 141 E CB 0.465 30.262 29.700 0.161 0.000 1.010 141 E HN 0.495 nan 8.360 nan 0.000 0.458 142 A N 0.509 123.393 122.820 0.106 0.000 2.507 142 A HA 0.460 4.780 4.320 0.001 0.000 0.235 142 A C 0.503 178.108 177.584 0.035 0.000 1.070 142 A CA 0.690 52.762 52.037 0.058 0.000 0.768 142 A CB 0.175 19.197 19.000 0.037 0.000 1.011 142 A HN 0.514 nan 8.150 nan 0.000 0.502 143 G N -0.527 108.272 108.800 -0.002 0.000 2.659 143 G HA2 0.572 4.532 3.960 0.001 0.000 0.296 143 G HA3 0.572 4.532 3.960 0.001 0.000 0.296 143 G C -0.929 173.954 174.900 -0.029 0.000 1.369 143 G CA -0.333 44.754 45.100 -0.021 0.000 0.937 143 G HN 0.745 nan 8.290 nan 0.000 0.485 144 T N 0.772 115.317 114.554 -0.015 0.000 2.807 144 T HA 0.479 4.830 4.350 0.001 0.000 0.279 144 T C -0.480 174.230 174.700 0.017 0.000 0.993 144 T CA -0.388 61.717 62.100 0.008 0.000 0.970 144 T CB 1.793 70.675 68.868 0.023 0.000 0.950 144 T HN 0.575 nan 8.240 nan 0.000 0.441 145 E N 3.490 123.698 120.200 0.013 0.000 2.179 145 E HA 0.485 4.836 4.350 0.001 0.000 0.275 145 E C -0.833 175.780 176.600 0.021 0.000 0.945 145 E CA -0.687 55.715 56.400 0.003 0.000 0.792 145 E CB 1.187 30.866 29.700 -0.036 0.000 1.125 145 E HN 0.522 nan 8.360 nan 0.000 0.397 146 M N 5.305 124.920 119.600 0.025 0.000 2.180 146 M HA 0.308 4.789 4.480 0.001 0.000 0.350 146 M C -1.794 174.429 176.300 -0.129 0.000 1.125 146 M CA -0.723 54.521 55.300 -0.093 0.000 1.031 146 M CB 0.544 33.169 32.600 0.042 0.000 1.623 146 M HN 0.495 nan 8.290 nan 0.000 0.451 147 L N 6.197 127.200 121.223 -0.367 0.000 2.342 147 L HA 0.686 5.026 4.340 0.001 0.000 0.271 147 L C -1.157 175.609 176.870 -0.173 0.000 1.008 147 L CA -0.464 54.185 54.840 -0.317 0.000 0.818 147 L CB 1.922 43.603 42.059 -0.629 0.000 1.296 147 L HN 0.666 nan 8.230 nan 0.000 0.427 148 Y N 0.433 120.610 120.300 -0.205 0.000 2.592 148 Y HA 0.777 5.328 4.550 0.001 0.000 0.334 148 Y C -3.088 172.745 175.900 -0.113 0.000 1.136 148 Y CA -2.973 55.047 58.100 -0.134 0.000 1.042 148 Y CB 0.905 39.298 38.460 -0.112 0.000 1.325 148 Y HN 0.335 nan 8.280 nan 0.000 0.457 149 P HA 0.502 nan 4.420 nan 0.000 0.275 149 P C -1.010 176.249 177.300 -0.068 0.000 1.227 149 P CA 0.099 63.134 63.100 -0.108 0.000 0.781 149 P CB 1.404 33.090 31.700 -0.023 0.000 0.906 150 A N 1.999 124.733 122.820 -0.144 0.000 2.500 150 A HA 0.501 4.821 4.320 0.001 0.000 0.291 150 A C -0.387 177.143 177.584 -0.089 0.000 1.048 150 A CA -0.370 51.615 52.037 -0.087 0.000 0.791 150 A CB 0.122 19.037 19.000 -0.142 0.000 1.309 150 A HN 0.488 nan 8.150 nan 0.000 0.397 151 D N 1.321 121.698 120.400 -0.039 0.000 2.947 151 D HA -0.094 4.546 4.640 0.001 0.000 0.224 151 D C 1.274 177.565 176.300 -0.015 0.000 1.132 151 D CA 3.013 56.997 54.000 -0.026 0.000 0.801 151 D CB -0.959 39.820 40.800 -0.035 0.000 1.097 151 D HN 2.335 nan 8.370 nan 0.000 0.431 152 G N -2.238 106.556 108.800 -0.010 0.000 2.189 152 G HA2 -0.155 3.806 3.960 0.001 0.000 0.267 152 G HA3 -0.155 3.806 3.960 0.001 0.000 0.267 152 G C 0.748 175.679 174.900 0.052 0.000 0.975 152 G CA 0.777 45.890 45.100 0.022 0.000 0.644 152 G HN 1.003 nan 8.290 nan 0.000 0.537 153 G N -1.260 107.513 108.800 -0.046 0.000 3.252 153 G HA2 0.780 4.741 3.960 0.001 0.000 0.181 153 G HA3 0.780 4.741 3.960 0.001 0.000 0.181 153 G C -0.590 174.011 174.900 -0.498 0.000 1.187 153 G CA -0.735 44.244 45.100 -0.202 0.000 0.886 153 G HN 0.680 nan 8.290 nan 0.000 0.615 154 L N -0.235 120.585 121.223 -0.672 0.000 2.323 154 L HA 0.603 4.943 4.340 0.001 0.000 0.265 154 L C -0.464 176.158 176.870 -0.413 0.000 1.012 154 L CA -0.738 53.777 54.840 -0.541 0.000 0.820 154 L CB 2.456 44.166 42.059 -0.581 0.000 1.334 154 L HN 0.465 nan 8.230 nan 0.000 0.427 155 E N -0.139 119.674 120.200 -0.645 0.000 2.299 155 E HA 0.687 5.038 4.350 0.001 0.000 0.265 155 E C -0.791 175.515 176.600 -0.491 0.000 0.911 155 E CA -0.789 55.208 56.400 -0.670 0.000 0.789 155 E CB 2.683 31.895 29.700 -0.813 0.000 1.246 155 E HN 0.731 nan 8.360 nan 0.000 0.427 156 G N 1.062 109.725 108.800 -0.228 0.000 2.563 156 G HA2 0.614 4.574 3.960 0.001 0.000 0.302 156 G HA3 0.614 4.574 3.960 0.001 0.000 0.302 156 G C -0.976 173.948 174.900 0.040 0.000 1.301 156 G CA -0.559 44.558 45.100 0.028 0.000 0.965 156 G HN 0.153 nan 8.290 nan 0.000 0.480 157 R N -0.108 120.440 120.500 0.080 0.000 2.673 157 R HA 0.791 5.132 4.340 0.001 0.000 0.281 157 R C -0.843 175.469 176.300 0.020 0.000 0.991 157 R CA -0.769 55.361 56.100 0.051 0.000 0.896 157 R CB 1.824 32.172 30.300 0.080 0.000 1.201 157 R HN 0.997 nan 8.270 nan 0.000 0.457 158 S N 0.137 115.830 115.700 -0.013 0.000 2.547 158 S HA 0.462 4.933 4.470 0.001 0.000 0.270 158 S C -1.572 173.001 174.600 -0.045 0.000 1.150 158 S CA -0.999 57.186 58.200 -0.026 0.000 0.850 158 S CB 2.246 65.416 63.200 -0.050 0.000 1.118 158 S HN 0.376 nan 8.310 nan 0.000 0.461 159 D N 1.350 121.729 120.400 -0.034 0.000 2.256 159 D HA 0.557 5.197 4.640 0.001 0.000 0.240 159 D C -0.645 175.641 176.300 -0.023 0.000 1.062 159 D CA -0.213 53.767 54.000 -0.034 0.000 0.832 159 D CB 1.131 41.921 40.800 -0.017 0.000 1.135 159 D HN 0.432 nan 8.370 nan 0.000 0.484 160 E N 0.648 120.842 120.200 -0.011 0.000 2.227 160 E HA 0.699 5.049 4.350 0.001 0.000 0.268 160 E C -0.912 175.840 176.600 0.254 0.000 0.907 160 E CA -1.103 55.337 56.400 0.067 0.000 0.786 160 E CB 2.163 31.785 29.700 -0.129 0.000 1.191 160 E HN 0.355 nan 8.360 nan 0.000 0.411 161 A N 2.648 125.675 122.820 0.345 0.000 2.291 161 A HA 0.436 4.757 4.320 0.001 0.000 0.311 161 A C -0.911 176.932 177.584 0.432 0.000 1.224 161 A CA -0.645 51.581 52.037 0.314 0.000 0.821 161 A CB 0.314 19.356 19.000 0.070 0.000 1.172 161 A HN 0.369 nan 8.150 nan 0.000 0.494 162 L N 2.405 123.761 121.223 0.222 0.000 2.265 162 L HA 0.457 4.798 4.340 0.001 0.000 0.288 162 L C 0.109 176.916 176.870 -0.105 0.000 1.058 162 L CA -0.106 54.580 54.840 -0.258 0.000 0.809 162 L CB 0.716 42.438 42.059 -0.561 0.000 1.179 162 L HN 0.634 nan 8.230 nan 0.000 0.429 163 K N 5.076 125.369 120.400 -0.180 0.000 2.326 163 K HA 0.469 4.790 4.320 0.001 0.000 0.275 163 K C -0.967 175.485 176.600 -0.246 0.000 1.018 163 K CA 0.087 56.206 56.287 -0.280 0.000 0.962 163 K CB 0.600 32.982 32.500 -0.196 0.000 0.953 163 K HN 0.568 nan 8.250 nan 0.000 0.475 164 L N 2.594 123.663 121.223 -0.255 0.000 2.346 164 L HA 0.382 4.723 4.340 0.001 0.000 0.274 164 L C -0.380 176.413 176.870 -0.129 0.000 1.007 164 L CA -1.505 53.241 54.840 -0.157 0.000 0.818 164 L CB 1.868 43.857 42.059 -0.115 0.000 1.284 164 L HN 0.303 nan 8.230 nan 0.000 0.424 165 V N 1.886 121.745 119.914 -0.092 0.000 2.694 165 V HA 0.147 4.267 4.120 0.001 0.000 0.306 165 V C 1.228 177.286 176.094 -0.060 0.000 1.054 165 V CA 1.413 63.671 62.300 -0.070 0.000 1.161 165 V CB 0.458 32.248 31.823 -0.054 0.000 0.916 165 V HN 1.140 nan 8.190 nan 0.000 0.490 166 G N 2.853 111.622 108.800 -0.053 0.000 2.157 166 G HA2 0.126 4.087 3.960 0.001 0.000 0.248 166 G HA3 0.126 4.087 3.960 0.001 0.000 0.248 166 G C 0.903 175.773 174.900 -0.050 0.000 0.979 166 G CA 0.196 45.270 45.100 -0.042 0.000 0.650 166 G HN 2.433 nan 8.290 nan 0.000 0.529 167 G N -1.212 107.541 108.800 -0.078 0.000 2.796 167 G HA2 0.473 4.434 3.960 0.001 0.000 0.226 167 G HA3 0.473 4.434 3.960 0.001 0.000 0.226 167 G C 1.287 176.113 174.900 -0.124 0.000 1.381 167 G CA 1.176 46.214 45.100 -0.103 0.000 0.867 167 G HN 2.726 nan 8.290 nan 0.000 0.552 168 G N -2.037 106.687 108.800 -0.126 0.000 2.758 168 G HA2 0.374 4.335 3.960 0.001 0.000 0.686 168 G HA3 0.374 4.335 3.960 0.001 0.000 0.686 168 G C -0.601 174.138 174.900 -0.269 0.000 1.389 168 G CA 0.749 45.807 45.100 -0.070 0.000 0.845 168 G HN 2.089 nan 8.290 nan 0.000 0.572 169 H N -1.254 117.824 119.070 0.014 0.000 2.717 169 H HA 0.651 5.207 4.556 0.000 0.000 0.366 169 H C -0.129 175.222 175.328 0.038 0.000 1.132 169 H CA -0.720 55.339 56.048 0.019 0.000 1.180 169 H CB 1.854 31.636 29.762 0.035 0.000 1.678 169 H HN 0.692 nan 8.280 nan 0.000 0.537 170 L N 3.483 124.795 121.223 0.148 0.000 2.295 170 L HA 0.414 4.755 4.340 0.001 0.000 0.285 170 L C -1.176 175.818 176.870 0.208 0.000 1.035 170 L CA -0.387 54.554 54.840 0.167 0.000 0.806 170 L CB 0.368 42.532 42.059 0.175 0.000 1.214 170 L HN 0.505 nan 8.230 nan 0.000 0.426 171 I N 4.388 125.059 120.570 0.168 0.000 2.498 171 I HA 0.436 4.607 4.170 0.001 0.000 0.301 171 I C 0.130 176.279 176.117 0.053 0.000 0.984 171 I CA -0.382 60.995 61.300 0.127 0.000 1.204 171 I CB 1.182 39.227 38.000 0.075 0.000 1.362 171 I HN 0.863 nan 8.210 nan 0.000 0.471 172 C N 3.870 123.147 119.300 -0.040 0.000 3.080 172 C HA 0.665 5.126 4.460 0.001 0.000 0.307 172 C C -0.446 174.450 174.990 -0.156 0.000 1.311 172 C CA -0.878 57.992 59.018 -0.247 0.000 1.533 172 C CB 2.067 29.333 27.740 -0.790 0.000 1.970 172 C HN 0.880 nan 8.230 nan 0.000 0.467 173 N N 0.752 119.358 118.700 -0.156 0.000 2.314 173 N HA 0.642 5.383 4.740 0.001 0.000 0.294 173 N C -2.042 173.406 175.510 -0.103 0.000 1.029 173 N CA -0.251 52.741 53.050 -0.097 0.000 0.845 173 N CB 1.581 40.033 38.487 -0.058 0.000 1.321 173 N HN 0.716 nan 8.380 nan 0.000 0.481 174 L N 2.789 123.958 121.223 -0.090 0.000 2.313 174 L HA 0.466 4.807 4.340 0.001 0.000 0.283 174 L C -0.001 176.838 176.870 -0.052 0.000 1.013 174 L CA -0.301 54.490 54.840 -0.082 0.000 0.816 174 L CB 1.498 43.490 42.059 -0.111 0.000 1.236 174 L HN 0.413 nan 8.230 nan 0.000 0.419 175 K N 2.578 122.952 120.400 -0.044 0.000 2.425 175 K HA 0.624 4.945 4.320 0.001 0.000 0.259 175 K C -0.931 175.614 176.600 -0.091 0.000 0.978 175 K CA -0.399 55.860 56.287 -0.047 0.000 0.883 175 K CB 1.685 34.169 32.500 -0.026 0.000 1.110 175 K HN 0.521 nan 8.250 nan 0.000 0.436 176 S N 1.096 116.688 115.700 -0.180 0.000 2.532 176 S HA 0.509 4.980 4.470 0.001 0.000 0.301 176 S C -0.450 173.792 174.600 -0.596 0.000 1.083 176 S CA -0.729 57.250 58.200 -0.369 0.000 1.025 176 S CB 1.888 64.805 63.200 -0.472 0.000 1.056 176 S HN 0.423 nan 8.310 nan 0.000 0.494 177 T N 2.685 116.875 114.554 -0.607 0.000 2.841 177 T HA 0.501 4.852 4.350 0.001 0.000 0.285 177 T C -1.589 172.803 174.700 -0.514 0.000 0.991 177 T CA -0.374 61.416 62.100 -0.518 0.000 0.966 177 T CB 0.370 69.107 68.868 -0.218 0.000 0.962 177 T HN 0.437 nan 8.240 nan 0.000 0.438 178 Y N 2.098 122.366 120.300 -0.053 0.000 2.328 178 Y HA 0.613 5.163 4.550 0.001 0.000 0.337 178 Y C 0.692 176.650 175.900 0.096 0.000 0.966 178 Y CA -1.230 56.901 58.100 0.051 0.000 1.136 178 Y CB 1.229 39.623 38.460 -0.109 0.000 1.170 178 Y HN 0.327 nan 8.280 nan 0.000 0.470 179 R N 1.289 122.037 120.500 0.413 0.000 2.561 179 R HA 0.550 4.891 4.340 0.001 0.000 0.297 179 R C -0.667 175.825 176.300 0.320 0.000 0.969 179 R CA -0.894 55.414 56.100 0.346 0.000 0.879 179 R CB 2.367 32.768 30.300 0.169 0.000 1.178 179 R HN 0.593 nan 8.270 nan 0.000 0.445 180 S N 1.097 116.900 115.700 0.172 0.000 2.562 180 S HA 0.147 4.618 4.470 0.001 0.000 0.275 180 S C 0.632 175.195 174.600 -0.062 0.000 1.281 180 S CA -0.465 57.638 58.200 -0.161 0.000 1.045 180 S CB 0.888 63.771 63.200 -0.527 0.000 0.962 180 S HN 0.536 nan 8.310 nan 0.000 0.503 181 K N 1.988 122.340 120.400 -0.080 0.000 2.459 181 K HA 0.110 4.431 4.320 0.001 0.000 0.193 181 K C 0.475 177.026 176.600 -0.082 0.000 1.030 181 K CA 0.247 56.495 56.287 -0.065 0.000 1.026 181 K CB 0.140 32.602 32.500 -0.063 0.000 0.809 181 K HN 0.445 nan 8.250 nan 0.000 0.504 182 K N 1.795 122.119 120.400 -0.127 0.000 2.249 182 K HA 0.158 4.478 4.320 0.001 0.000 0.280 182 K C -2.486 174.064 176.600 -0.083 0.000 1.033 182 K CA -2.133 54.088 56.287 -0.110 0.000 0.946 182 K CB 0.702 33.111 32.500 -0.151 0.000 1.005 182 K HN -0.273 nan 8.250 nan 0.000 0.469 183 P HA -0.083 nan 4.420 nan 0.000 0.265 183 P C -0.345 176.933 177.300 -0.038 0.000 1.187 183 P CA 0.174 63.252 63.100 -0.036 0.000 0.766 183 P CB 0.806 32.491 31.700 -0.026 0.000 0.820 184 A N 3.824 126.631 122.820 -0.021 0.000 2.070 184 A HA -0.204 4.117 4.320 0.001 0.000 0.220 184 A C 1.857 179.433 177.584 -0.012 0.000 1.159 184 A CA 1.406 53.436 52.037 -0.012 0.000 0.656 184 A CB -0.776 18.227 19.000 0.004 0.000 0.800 184 A HN 0.529 nan 8.150 nan 0.000 0.453 185 K N 0.021 120.413 120.400 -0.013 0.000 2.097 185 K HA -0.079 4.241 4.320 0.001 0.000 0.206 185 K C 0.354 176.945 176.600 -0.015 0.000 1.049 185 K CA 1.290 57.571 56.287 -0.011 0.000 0.933 185 K CB -0.068 32.426 32.500 -0.009 0.000 0.717 185 K HN 0.439 nan 8.250 nan 0.000 0.442 186 N N 0.606 119.292 118.700 -0.024 0.000 2.279 186 N HA 0.061 4.801 4.740 0.001 0.000 0.226 186 N C -0.890 174.593 175.510 -0.045 0.000 1.126 186 N CA 0.063 53.096 53.050 -0.028 0.000 0.846 186 N CB 0.643 39.113 38.487 -0.028 0.000 1.050 186 N HN 0.019 nan 8.380 nan 0.000 0.502 187 L N 0.363 121.559 121.223 -0.045 0.000 2.406 187 L HA 0.356 4.696 4.340 0.001 0.000 0.272 187 L C -0.633 176.222 176.870 -0.024 0.000 0.980 187 L CA -0.468 54.332 54.840 -0.066 0.000 0.831 187 L CB 1.785 43.779 42.059 -0.108 0.000 1.253 187 L HN -0.228 nan 8.230 nan 0.000 0.406 188 K N 4.546 124.934 120.400 -0.021 0.000 2.253 188 K HA 0.472 4.793 4.320 0.001 0.000 0.277 188 K C -1.221 175.403 176.600 0.040 0.000 1.053 188 K CA -0.551 55.740 56.287 0.008 0.000 0.892 188 K CB 1.044 33.545 32.500 0.002 0.000 1.102 188 K HN 0.539 nan 8.250 nan 0.000 0.469 189 V N 7.244 127.197 119.914 0.065 0.000 2.461 189 V HA 0.208 4.328 4.120 0.001 0.000 0.275 189 V C -1.542 174.584 176.094 0.054 0.000 1.047 189 V CA -1.451 60.901 62.300 0.087 0.000 0.955 189 V CB 0.734 32.594 31.823 0.061 0.000 0.988 189 V HN 0.789 nan 8.190 nan 0.000 0.471 190 P HA 0.288 nan 4.420 nan 0.000 0.274 190 P C 0.324 177.702 177.300 0.130 0.000 1.256 190 P CA -0.059 63.094 63.100 0.088 0.000 0.795 190 P CB 0.929 32.655 31.700 0.042 0.000 1.038 191 G N -0.334 108.571 108.800 0.174 0.000 2.485 191 G HA2 0.301 4.262 3.960 0.001 0.000 0.260 191 G HA3 0.301 4.262 3.960 0.001 0.000 0.260 191 G C -0.404 174.650 174.900 0.256 0.000 1.459 191 G CA -0.639 44.563 45.100 0.170 0.000 1.060 191 G HN 0.386 nan 8.290 nan 0.000 0.546 192 V N 0.730 120.755 119.914 0.185 0.000 2.585 192 V HA 0.389 4.509 4.120 0.001 0.000 0.296 192 V C -0.074 176.105 176.094 0.141 0.000 1.035 192 V CA 0.534 62.887 62.300 0.088 0.000 1.084 192 V CB -0.804 31.029 31.823 0.016 0.000 0.953 192 V HN 0.700 nan 8.190 nan 0.000 0.483 193 Y N 3.645 123.764 120.300 -0.302 0.000 2.744 193 Y HA 0.799 5.350 4.550 0.001 0.000 0.330 193 Y C -1.806 173.655 175.900 -0.732 0.000 1.263 193 Y CA -1.901 55.990 58.100 -0.349 0.000 1.065 193 Y CB 1.520 39.899 38.460 -0.135 0.000 1.306 193 Y HN 0.398 nan 8.280 nan 0.000 0.459 194 Y N 0.121 120.464 120.300 0.071 0.000 2.477 194 Y HA 0.685 5.236 4.550 0.002 0.000 0.347 194 Y C -1.017 174.870 175.900 -0.022 0.000 0.981 194 Y CA -1.442 56.633 58.100 -0.042 0.000 1.033 194 Y CB 2.408 40.875 38.460 0.012 0.000 1.245 194 Y HN 0.531 nan 8.280 nan 0.000 0.455 195 V N 3.121 123.059 119.914 0.041 0.000 2.448 195 V HA 0.340 4.461 4.120 0.001 0.000 0.295 195 V C -0.929 175.163 176.094 -0.004 0.000 1.025 195 V CA -0.892 61.403 62.300 -0.008 0.000 0.859 195 V CB 1.579 33.352 31.823 -0.083 0.000 0.988 195 V HN 0.691 nan 8.190 nan 0.000 0.431 196 D N 5.200 125.594 120.400 -0.011 0.000 2.193 196 D HA 0.594 5.234 4.640 0.001 0.000 0.244 196 D C -0.123 176.150 176.300 -0.045 0.000 1.064 196 D CA -0.335 53.654 54.000 -0.018 0.000 0.845 196 D CB 1.836 42.633 40.800 -0.006 0.000 1.148 196 D HN 0.610 nan 8.370 nan 0.000 0.464 197 R N 0.731 121.199 120.500 -0.053 0.000 2.808 197 R HA 0.698 5.039 4.340 0.001 0.000 0.272 197 R C -0.489 175.790 176.300 -0.036 0.000 0.995 197 R CA -1.142 54.917 56.100 -0.068 0.000 0.917 197 R CB 2.414 32.641 30.300 -0.122 0.000 1.217 197 R HN 0.142 nan 8.270 nan 0.000 0.471 198 R N 2.092 122.575 120.500 -0.027 0.000 2.473 198 R HA 0.359 4.699 4.340 0.001 0.000 0.303 198 R C -1.483 174.824 176.300 0.011 0.000 1.002 198 R CA -0.591 55.518 56.100 0.015 0.000 0.884 198 R CB 1.426 31.751 30.300 0.042 0.000 1.173 198 R HN 0.728 nan 8.270 nan 0.000 0.464 199 L N 3.945 125.187 121.223 0.031 0.000 2.296 199 L HA 0.515 4.856 4.340 0.001 0.000 0.286 199 L C -0.939 176.012 176.870 0.135 0.000 1.023 199 L CA -0.312 54.554 54.840 0.043 0.000 0.812 199 L CB 1.347 43.404 42.059 -0.004 0.000 1.223 199 L HN 0.688 nan 8.230 nan 0.000 0.421 200 E N 3.732 124.010 120.200 0.131 0.000 2.292 200 E HA 0.296 4.646 4.350 0.001 0.000 0.272 200 E C -1.351 175.311 176.600 0.104 0.000 0.881 200 E CA -0.979 55.501 56.400 0.133 0.000 0.754 200 E CB 2.536 32.309 29.700 0.123 0.000 1.201 200 E HN 0.419 nan 8.360 nan 0.000 0.425 201 R N 3.611 124.159 120.500 0.080 0.000 2.248 201 R HA 0.137 4.477 4.340 0.001 0.000 0.328 201 R C 0.459 176.756 176.300 -0.006 0.000 1.067 201 R CA 0.050 56.162 56.100 0.020 0.000 0.924 201 R CB 0.174 30.478 30.300 0.007 0.000 1.013 201 R HN 0.522 nan 8.270 nan 0.000 0.454 202 I N 2.708 123.261 120.570 -0.029 0.000 2.364 202 I HA 0.129 4.299 4.170 0.001 0.000 0.241 202 I C 0.596 176.691 176.117 -0.037 0.000 1.082 202 I CA 1.032 62.313 61.300 -0.032 0.000 1.401 202 I CB -0.816 37.162 38.000 -0.037 0.000 1.126 202 I HN 0.590 nan 8.210 nan 0.000 0.429 203 K N 0.820 121.187 120.400 -0.055 0.000 2.508 203 K HA 0.380 4.701 4.320 0.001 0.000 0.260 203 K C -1.349 175.202 176.600 -0.081 0.000 0.949 203 K CA -0.473 55.797 56.287 -0.027 0.000 0.834 203 K CB 2.494 35.026 32.500 0.054 0.000 1.365 203 K HN 0.093 nan 8.250 nan 0.000 0.437 204 E N 1.156 121.328 120.200 -0.046 0.000 2.340 204 E HA 0.732 5.083 4.350 0.001 0.000 0.273 204 E C -1.888 174.724 176.600 0.020 0.000 0.891 204 E CA -1.009 55.346 56.400 -0.074 0.000 0.757 204 E CB 2.101 31.705 29.700 -0.160 0.000 1.231 204 E HN 0.581 nan 8.360 nan 0.000 0.439 205 A N 2.259 125.119 122.820 0.067 0.000 2.435 205 A HA 0.664 4.985 4.320 0.001 0.000 0.304 205 A C -1.025 176.556 177.584 -0.003 0.000 1.064 205 A CA -0.530 51.526 52.037 0.032 0.000 0.727 205 A CB 0.571 19.586 19.000 0.024 0.000 1.284 205 A HN 0.828 nan 8.150 nan 0.000 0.415 206 D N 1.257 121.642 120.400 -0.025 0.000 2.812 206 D HA -0.134 4.507 4.640 0.001 0.000 0.237 206 D C -0.310 175.965 176.300 -0.042 0.000 1.162 206 D CA 1.654 55.636 54.000 -0.029 0.000 0.740 206 D CB -1.259 39.529 40.800 -0.020 0.000 1.000 206 D HN 0.774 nan 8.370 nan 0.000 0.416 207 K N 0.180 120.547 120.400 -0.055 0.000 3.278 207 K HA -0.300 4.020 4.320 0.001 0.000 0.270 207 K C -0.031 176.512 176.600 -0.095 0.000 0.955 207 K CA 1.155 57.398 56.287 -0.073 0.000 0.723 207 K CB -1.087 31.372 32.500 -0.069 0.000 1.382 207 K HN 0.711 nan 8.250 nan 0.000 0.461 208 E N -3.810 116.315 120.200 -0.125 0.000 2.637 208 E HA -0.290 4.061 4.350 0.001 0.000 0.265 208 E C 0.270 176.751 176.600 -0.199 0.000 1.073 208 E CA 1.107 57.368 56.400 -0.232 0.000 0.778 208 E CB -2.012 27.555 29.700 -0.221 0.000 1.362 208 E HN 0.526 nan 8.360 nan 0.000 0.413 209 T N -0.661 113.839 114.554 -0.091 0.000 2.942 209 T HA -0.047 4.304 4.350 0.001 0.000 0.265 209 T C 0.182 174.891 174.700 0.016 0.000 1.062 209 T CA 1.215 63.305 62.100 -0.016 0.000 1.139 209 T CB -0.049 68.826 68.868 0.012 0.000 0.883 209 T HN 0.414 nan 8.240 nan 0.000 0.468 210 Y N 1.350 121.557 120.300 -0.154 0.000 2.350 210 Y HA 0.577 5.128 4.550 0.001 0.000 0.338 210 Y C -1.441 174.293 175.900 -0.276 0.000 0.961 210 Y CA -1.172 56.827 58.100 -0.169 0.000 1.100 210 Y CB 1.314 39.705 38.460 -0.114 0.000 1.179 210 Y HN -0.244 nan 8.280 nan 0.000 0.454 211 V N 6.200 125.559 119.914 -0.925 0.000 2.709 211 V HA 0.329 4.450 4.120 0.001 0.000 0.308 211 V C -0.971 174.543 176.094 -0.966 0.000 1.062 211 V CA -0.980 60.776 62.300 -0.907 0.000 0.901 211 V CB 1.867 33.006 31.823 -1.140 0.000 1.003 211 V HN 0.806 nan 8.190 nan 0.000 0.425 212 E N 3.694 123.496 120.200 -0.664 0.000 2.151 212 E HA 0.559 4.910 4.350 0.001 0.000 0.275 212 E C -0.934 175.533 176.600 -0.222 0.000 0.936 212 E CA -0.460 55.696 56.400 -0.406 0.000 0.777 212 E CB 1.613 31.188 29.700 -0.210 0.000 1.108 212 E HN 0.721 nan 8.360 nan 0.000 0.401 213 Q N 3.323 123.025 119.800 -0.163 0.000 2.347 213 Q HA 0.292 4.632 4.340 0.001 0.000 0.271 213 Q C -1.859 174.149 176.000 0.013 0.000 1.064 213 Q CA -0.859 54.907 55.803 -0.061 0.000 0.800 213 Q CB 1.661 30.356 28.738 -0.072 0.000 1.304 213 Q HN 0.699 nan 8.270 nan 0.000 0.438 214 H N 1.432 120.469 119.070 -0.055 0.000 2.768 214 H HA 0.524 5.081 4.556 0.001 0.000 0.371 214 H C -1.795 173.508 175.328 -0.041 0.000 1.151 214 H CA -0.435 55.579 56.048 -0.057 0.000 1.165 214 H CB 1.923 31.657 29.762 -0.045 0.000 1.722 214 H HN 0.653 nan 8.280 nan 0.000 0.543 215 E N 3.920 123.709 120.200 -0.684 0.000 2.292 215 E HA 0.458 4.809 4.350 0.001 0.000 0.272 215 E C -1.774 174.515 176.600 -0.518 0.000 0.881 215 E CA -1.080 55.050 56.400 -0.450 0.000 0.754 215 E CB 2.534 32.075 29.700 -0.264 0.000 1.201 215 E HN 0.388 nan 8.360 nan 0.000 0.425 216 V N 2.889 122.658 119.914 -0.243 0.000 2.448 216 V HA 0.902 5.022 4.120 0.001 0.000 0.295 216 V C -1.288 174.752 176.094 -0.090 0.000 1.025 216 V CA -0.073 62.155 62.300 -0.119 0.000 0.859 216 V CB 1.115 32.941 31.823 0.004 0.000 0.988 216 V HN 0.752 nan 8.190 nan 0.000 0.431 217 A N 5.811 128.583 122.820 -0.080 0.000 2.398 217 A HA 0.876 5.196 4.320 0.001 0.000 0.301 217 A C -1.480 176.063 177.584 -0.069 0.000 1.041 217 A CA -0.523 51.461 52.037 -0.089 0.000 0.711 217 A CB 2.159 21.077 19.000 -0.136 0.000 1.240 217 A HN 1.138 nan 8.150 nan 0.000 0.420 218 V N 1.512 121.383 119.914 -0.071 0.000 2.569 218 V HA 0.681 4.802 4.120 0.001 0.000 0.301 218 V C 0.363 176.402 176.094 -0.091 0.000 1.044 218 V CA -0.378 61.881 62.300 -0.069 0.000 0.874 218 V CB 1.492 33.298 31.823 -0.028 0.000 1.002 218 V HN 1.380 nan 8.190 nan 0.000 0.424 219 A N 5.705 128.419 122.820 -0.177 0.000 2.310 219 A HA 0.955 5.276 4.320 0.001 0.000 0.299 219 A C 0.068 177.597 177.584 -0.092 0.000 1.147 219 A CA -0.480 51.471 52.037 -0.143 0.000 0.818 219 A CB 0.703 19.456 19.000 -0.412 0.000 1.096 219 A HN 1.034 nan 8.150 nan 0.000 0.495 220 R N 0.687 121.199 120.500 0.020 0.000 2.739 220 R HA 0.638 4.979 4.340 0.001 0.000 0.271 220 R C -1.668 174.699 176.300 0.110 0.000 1.010 220 R CA -0.819 55.284 56.100 0.005 0.000 0.897 220 R CB 0.618 30.960 30.300 0.070 0.000 1.236 220 R HN 0.478 nan 8.270 nan 0.000 0.466 221 Y N 0.006 120.436 120.300 0.217 0.000 2.289 221 Y HA 0.326 4.876 4.550 0.001 0.000 0.332 221 Y C 0.695 176.737 175.900 0.237 0.000 1.324 221 Y CA -1.233 57.030 58.100 0.272 0.000 1.478 221 Y CB 0.782 39.339 38.460 0.161 0.000 1.378 221 Y HN 0.633 nan 8.280 nan 0.000 0.558 222 C N 1.914 121.472 119.300 0.431 0.000 2.576 222 C HA 0.150 4.611 4.460 0.001 0.000 0.401 222 C C 1.255 176.319 174.990 0.122 0.000 1.314 222 C CA -0.444 58.655 59.018 0.135 0.000 1.855 222 C CB -0.858 26.909 27.740 0.044 0.000 2.537 222 C HN 0.834 nan 8.230 nan 0.000 0.578 223 D N 2.607 123.046 120.400 0.064 0.000 2.346 223 D HA 0.158 4.799 4.640 0.001 0.000 0.206 223 D C 0.775 177.093 176.300 0.029 0.000 1.001 223 D CA 0.440 54.474 54.000 0.058 0.000 0.871 223 D CB 0.050 40.876 40.800 0.043 0.000 0.943 223 D HN 0.635 nan 8.370 nan 0.000 0.518 224 L N 2.327 123.556 121.223 0.010 0.000 2.483 224 L HA 0.152 4.492 4.340 0.001 0.000 0.276 224 L C -1.570 175.304 176.870 0.007 0.000 1.213 224 L CA -1.358 53.482 54.840 0.000 0.000 0.843 224 L CB -0.270 41.780 42.059 -0.015 0.000 1.107 224 L HN -0.037 nan 8.230 nan 0.000 0.487 225 P HA 0.041 nan 4.420 nan 0.000 0.269 225 P C -0.797 176.504 177.300 0.002 0.000 1.215 225 P CA -0.332 62.771 63.100 0.004 0.000 0.780 225 P CB 1.108 32.809 31.700 0.002 0.000 0.898 226 S N 0.979 116.680 115.700 0.001 0.000 2.454 226 S HA 0.239 4.710 4.470 0.001 0.000 0.306 226 S C 0.804 175.403 174.600 -0.001 0.000 1.100 226 S CA -0.742 57.459 58.200 0.001 0.000 1.087 226 S CB 0.618 63.818 63.200 -0.000 0.000 1.019 226 S HN 0.207 nan 8.310 nan 0.000 0.480 227 K N 2.961 123.360 120.400 -0.001 0.000 2.459 227 K HA 0.191 4.511 4.320 0.001 0.000 0.193 227 K C 0.285 176.884 176.600 -0.003 0.000 1.030 227 K CA 0.376 56.662 56.287 -0.002 0.000 1.026 227 K CB -0.121 32.378 32.500 -0.002 0.000 0.809 227 K HN 0.480 nan 8.250 nan 0.000 0.504 228 L N 0.000 121.221 121.223 -0.003 0.000 2.949 228 L HA 0.000 4.341 4.340 0.001 0.000 0.249 228 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 228 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 228 L HN 0.000 nan 8.230 nan 0.000 0.502