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 3h1o_1_B DATA FIRST_RESID 3 DATA SEQUENCE ELITENMHMK LYMEGTVNNH HFKCTSEGEG KPYEGTQTQR IKVVEGGPLP DATA SEQUENCE FAFDILATSF XXXSHTFINH TQGIPDFWKQ SFPEGFTWER VTTYEDGGVL DATA SEQUENCE TATQDTSLQD GCLIYNVKIR GVNFPSNGPV MQKKTLGWEA HTEMLYPADG DATA SEQUENCE GLEGRADLAL KLVGGGHLIC NFKTTYRSKK PAKNLKMPGV YYVDYRLERI 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 0.000 176.620 176.600 0.034 0.000 1.382 3 E CA 0.000 56.423 56.400 0.038 0.000 0.976 3 E CB 0.000 29.716 29.700 0.026 0.000 0.812 4 L N 1.299 122.544 121.223 0.036 0.000 2.418 4 L HA 0.255 4.594 4.340 -0.001 0.000 0.218 4 L C 0.356 177.189 176.870 -0.062 0.000 1.125 4 L CA 0.396 55.235 54.840 -0.002 0.000 0.835 4 L CB 0.262 42.334 42.059 0.023 0.000 0.953 4 L HN 0.235 nan 8.230 nan 0.000 0.454 5 I N 0.611 121.172 120.570 -0.015 0.000 2.405 5 I HA 0.189 4.358 4.170 -0.001 0.000 0.280 5 I C 0.568 176.780 176.117 0.159 0.000 1.027 5 I CA -0.063 61.213 61.300 -0.040 0.000 1.161 5 I CB 0.744 38.678 38.000 -0.111 0.000 1.300 5 I HN 0.036 nan 8.210 nan 0.000 0.463 6 T N 1.012 115.631 114.554 0.108 0.000 2.852 6 T HA 0.278 4.627 4.350 -0.001 0.000 0.281 6 T C 1.050 175.889 174.700 0.233 0.000 0.993 6 T CA -0.513 61.678 62.100 0.152 0.000 0.933 6 T CB 1.658 70.573 68.868 0.078 0.000 1.187 6 T HN 0.598 nan 8.240 nan 0.000 0.559 7 E N 0.400 120.699 120.200 0.165 0.000 2.268 7 E HA -0.087 4.262 4.350 -0.001 0.000 0.195 7 E C -0.113 176.587 176.600 0.166 0.000 0.995 7 E CA 0.551 57.065 56.400 0.191 0.000 0.836 7 E CB 0.036 29.791 29.700 0.091 0.000 0.763 7 E HN 0.546 nan 8.360 nan 0.000 0.491 8 N N 0.665 119.443 118.700 0.130 0.000 2.410 8 N HA 0.224 4.964 4.740 -0.001 0.000 0.287 8 N C -0.932 174.653 175.510 0.125 0.000 1.044 8 N CA -0.406 52.715 53.050 0.119 0.000 0.881 8 N CB 1.669 40.214 38.487 0.097 0.000 1.405 8 N HN -0.016 nan 8.380 nan 0.000 0.490 9 M N 1.248 120.933 119.600 0.140 0.000 2.644 9 M HA 0.425 4.905 4.480 -0.001 0.000 0.304 9 M C -0.322 176.055 176.300 0.128 0.000 1.215 9 M CA -0.393 55.008 55.300 0.167 0.000 0.871 9 M CB 2.041 34.697 32.600 0.094 0.000 1.740 9 M HN 0.412 nan 8.290 nan 0.000 0.464 10 H N 1.842 120.978 119.070 0.110 0.000 2.710 10 H HA 0.798 5.354 4.556 -0.001 0.000 0.361 10 H C -0.584 174.758 175.328 0.024 0.000 1.175 10 H CA -0.695 55.390 56.048 0.062 0.000 1.206 10 H CB 2.735 32.510 29.762 0.021 0.000 1.750 10 H HN 0.602 nan 8.280 nan 0.000 0.553 11 M N 0.432 120.069 119.600 0.060 0.000 2.520 11 M HA 0.552 5.031 4.480 -0.001 0.000 0.283 11 M C -2.099 174.107 176.300 -0.157 0.000 1.237 11 M CA -0.910 54.309 55.300 -0.135 0.000 0.885 11 M CB 3.347 35.811 32.600 -0.226 0.000 1.727 11 M HN 0.431 nan 8.290 nan 0.000 0.468 12 K N 2.053 122.293 120.400 -0.266 0.000 2.469 12 K HA 0.858 5.177 4.320 -0.001 0.000 0.254 12 K C -1.746 174.604 176.600 -0.416 0.000 0.939 12 K CA -0.808 55.313 56.287 -0.275 0.000 0.812 12 K CB 3.609 35.985 32.500 -0.207 0.000 1.301 12 K HN 0.814 nan 8.250 nan 0.000 0.433 13 L N 1.738 122.675 121.223 -0.478 0.000 2.409 13 L HA 0.587 4.927 4.340 -0.001 0.000 0.262 13 L C -1.936 174.583 176.870 -0.584 0.000 0.992 13 L CA -0.672 53.970 54.840 -0.330 0.000 0.817 13 L CB 1.589 43.731 42.059 0.138 0.000 1.350 13 L HN 0.633 nan 8.230 nan 0.000 0.411 14 Y N 4.557 124.928 120.300 0.119 0.000 2.361 14 Y HA 0.624 5.174 4.550 -0.001 0.000 0.337 14 Y C -0.218 175.705 175.900 0.037 0.000 0.965 14 Y CA -0.654 57.496 58.100 0.084 0.000 1.091 14 Y CB 1.985 40.474 38.460 0.048 0.000 1.182 14 Y HN 0.509 nan 8.280 nan 0.000 0.450 15 M N 3.448 123.141 119.600 0.154 0.000 2.393 15 M HA 0.562 5.041 4.480 -0.001 0.000 0.299 15 M C -1.665 174.607 176.300 -0.047 0.000 1.103 15 M CA -0.343 54.969 55.300 0.020 0.000 0.910 15 M CB 2.490 35.070 32.600 -0.034 0.000 1.659 15 M HN 0.894 nan 8.290 nan 0.000 0.445 16 E N 2.949 123.039 120.200 -0.184 0.000 2.343 16 E HA 0.867 5.216 4.350 -0.001 0.000 0.270 16 E C -1.215 175.028 176.600 -0.596 0.000 0.895 16 E CA -0.734 55.434 56.400 -0.387 0.000 0.767 16 E CB 2.630 32.210 29.700 -0.199 0.000 1.248 16 E HN 0.952 nan 8.360 nan 0.000 0.440 17 G N 0.701 108.872 108.800 -1.048 0.000 2.342 17 G HA2 0.435 4.395 3.960 -0.001 0.000 0.297 17 G HA3 0.435 4.395 3.960 -0.001 0.000 0.297 17 G C -1.417 173.064 174.900 -0.699 0.000 1.313 17 G CA -0.518 44.096 45.100 -0.810 0.000 0.830 17 G HN 0.442 nan 8.290 nan 0.000 0.506 18 T N -0.306 114.162 114.554 -0.144 0.000 2.971 18 T HA 0.618 4.967 4.350 -0.001 0.000 0.304 18 T C -1.081 173.735 174.700 0.193 0.000 1.038 18 T CA -0.407 61.760 62.100 0.113 0.000 1.007 18 T CB 1.927 70.851 68.868 0.093 0.000 1.055 18 T HN 0.746 nan 8.240 nan 0.000 0.451 19 V N 3.673 123.720 119.914 0.222 0.000 2.483 19 V HA 0.399 4.518 4.120 -0.001 0.000 0.297 19 V C -0.091 176.031 176.094 0.047 0.000 1.027 19 V CA -1.071 61.197 62.300 -0.052 0.000 0.855 19 V CB 1.425 32.794 31.823 -0.757 0.000 0.995 19 V HN 0.994 nan 8.190 nan 0.000 0.424 20 N N 4.875 123.629 118.700 0.090 0.000 2.714 20 N HA -0.212 4.528 4.740 -0.001 0.000 0.252 20 N C 0.646 176.250 175.510 0.155 0.000 1.014 20 N CA 1.168 54.294 53.050 0.128 0.000 0.735 20 N CB -0.953 37.607 38.487 0.121 0.000 0.924 20 N HN 0.861 nan 8.380 nan 0.000 0.540 21 N N -2.646 116.147 118.700 0.154 0.000 2.965 21 N HA -0.262 4.477 4.740 -0.001 0.000 0.232 21 N C -0.560 175.082 175.510 0.220 0.000 0.913 21 N CA 1.125 54.268 53.050 0.155 0.000 0.981 21 N CB -1.284 37.277 38.487 0.123 0.000 1.077 21 N HN 0.761 nan 8.380 nan 0.000 0.589 22 H N 1.254 120.442 119.070 0.196 0.000 2.594 22 H HA 0.131 4.686 4.556 -0.001 0.000 0.304 22 H C -0.144 175.401 175.328 0.363 0.000 1.068 22 H CA -0.111 56.095 56.048 0.263 0.000 1.308 22 H CB 0.501 30.436 29.762 0.289 0.000 1.409 22 H HN 0.203 nan 8.280 nan 0.000 0.460 23 H N 6.207 125.148 119.070 -0.215 0.000 2.551 23 H HA 0.195 4.751 4.556 -0.001 0.000 0.358 23 H C -0.935 174.370 175.328 -0.039 0.000 1.151 23 H CA 0.120 56.100 56.048 -0.114 0.000 1.374 23 H CB 0.579 30.261 29.762 -0.134 0.000 1.473 23 H HN 0.595 nan 8.280 nan 0.000 0.574 24 F N 0.513 120.049 119.950 -0.689 0.000 2.741 24 F HA 0.561 5.088 4.527 -0.001 0.000 0.311 24 F C -2.120 173.478 175.800 -0.335 0.000 1.149 24 F CA -1.115 56.700 58.000 -0.309 0.000 0.930 24 F CB 1.235 40.244 39.000 0.014 0.000 1.312 24 F HN 0.341 nan 8.300 nan 0.000 0.450 25 K N 1.570 122.018 120.400 0.080 0.000 2.498 25 K HA 0.752 5.071 4.320 -0.001 0.000 0.254 25 K C -1.883 174.896 176.600 0.298 0.000 0.933 25 K CA -0.701 55.627 56.287 0.067 0.000 0.806 25 K CB 2.453 34.980 32.500 0.045 0.000 1.301 25 K HN 0.866 nan 8.250 nan 0.000 0.432 26 C N 0.686 120.176 119.300 0.317 0.000 2.779 26 C HA 0.756 5.216 4.460 -0.001 0.000 0.314 26 C C 0.004 175.174 174.990 0.299 0.000 1.231 26 C CA -0.687 58.550 59.018 0.366 0.000 1.652 26 C CB 1.698 29.782 27.740 0.574 0.000 2.198 26 C HN 0.944 nan 8.230 nan 0.000 0.483 27 T N -0.834 113.875 114.554 0.259 0.000 2.906 27 T HA 0.892 5.241 4.350 -0.001 0.000 0.295 27 T C -0.656 174.129 174.700 0.142 0.000 1.075 27 T CA -0.330 61.871 62.100 0.169 0.000 1.005 27 T CB 1.726 70.677 68.868 0.139 0.000 1.136 27 T HN 1.280 nan 8.240 nan 0.000 0.498 28 S N 0.316 116.046 115.700 0.050 0.000 2.607 28 S HA 0.768 5.238 4.470 -0.001 0.000 0.273 28 S C -1.794 172.784 174.600 -0.036 0.000 1.148 28 S CA -0.914 57.305 58.200 0.031 0.000 0.833 28 S CB 2.210 65.467 63.200 0.096 0.000 1.130 28 S HN 0.893 nan 8.310 nan 0.000 0.470 29 E N -0.171 120.017 120.200 -0.019 0.000 2.356 29 E HA 0.704 5.053 4.350 -0.001 0.000 0.275 29 E C -0.332 176.259 176.600 -0.014 0.000 0.904 29 E CA -1.089 55.300 56.400 -0.018 0.000 0.757 29 E CB 2.153 31.863 29.700 0.017 0.000 1.232 29 E HN 1.053 nan 8.360 nan 0.000 0.442 30 G N 0.932 109.721 108.800 -0.019 0.000 2.548 30 G HA2 0.512 4.471 3.960 -0.001 0.000 0.301 30 G HA3 0.512 4.471 3.960 -0.001 0.000 0.301 30 G C -1.545 173.289 174.900 -0.110 0.000 1.349 30 G CA -0.648 44.417 45.100 -0.058 0.000 0.792 30 G HN 0.452 nan 8.290 nan 0.000 0.481 31 E N -0.980 119.103 120.200 -0.195 0.000 2.430 31 E HA 0.746 5.095 4.350 -0.001 0.000 0.279 31 E C -0.441 176.016 176.600 -0.238 0.000 1.003 31 E CA -0.531 55.697 56.400 -0.288 0.000 0.801 31 E CB 1.606 31.033 29.700 -0.454 0.000 1.313 31 E HN 1.736 nan 8.360 nan 0.000 0.459 32 G N 0.334 109.083 108.800 -0.086 0.000 2.600 32 G HA2 0.515 4.474 3.960 -0.001 0.000 0.293 32 G HA3 0.515 4.474 3.960 -0.001 0.000 0.293 32 G C -1.572 173.523 174.900 0.325 0.000 1.408 32 G CA -0.957 44.160 45.100 0.028 0.000 0.782 32 G HN 0.277 nan 8.290 nan 0.000 0.482 33 K N 1.457 122.049 120.400 0.320 0.000 2.478 33 K HA 0.320 4.639 4.320 -0.001 0.000 0.236 33 K C -1.944 174.797 176.600 0.234 0.000 1.021 33 K CA -1.702 54.734 56.287 0.248 0.000 1.010 33 K CB 2.736 35.340 32.500 0.173 0.000 1.331 33 K HN 0.071 nan 8.250 nan 0.000 0.470 34 P HA -0.182 nan 4.420 nan 0.000 0.217 34 P C 0.302 177.420 177.300 -0.304 0.000 1.148 34 P CA 1.334 64.212 63.100 -0.370 0.000 0.828 34 P CB 0.105 31.323 31.700 -0.803 0.000 0.783 35 Y N -0.814 119.502 120.300 0.026 0.000 2.517 35 Y HA 0.072 4.621 4.550 -0.001 0.000 0.281 35 Y C 1.936 177.876 175.900 0.066 0.000 1.125 35 Y CA 0.545 58.672 58.100 0.045 0.000 1.283 35 Y CB -0.442 38.034 38.460 0.027 0.000 1.042 35 Y HN 0.049 nan 8.280 nan 0.000 0.547 36 E N -0.627 119.685 120.200 0.187 0.000 2.472 36 E HA 0.166 4.516 4.350 -0.001 0.000 0.196 36 E C 1.300 177.963 176.600 0.105 0.000 1.033 36 E CA 0.421 56.903 56.400 0.137 0.000 0.886 36 E CB 0.336 30.113 29.700 0.129 0.000 0.944 36 E HN 0.429 nan 8.360 nan 0.000 0.492 37 G N 2.720 111.586 108.800 0.109 0.000 2.198 37 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.257 37 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.257 37 G C 0.257 175.198 174.900 0.067 0.000 1.042 37 G CA 0.754 45.904 45.100 0.084 0.000 0.791 37 G HN 0.329 nan 8.290 nan 0.000 0.502 38 T N -2.701 111.913 114.554 0.100 0.000 2.876 38 T HA 0.792 5.142 4.350 -0.001 0.000 0.289 38 T C -0.635 174.012 174.700 -0.088 0.000 1.014 38 T CA 0.117 62.207 62.100 -0.018 0.000 0.986 38 T CB 2.517 71.439 68.868 0.089 0.000 1.021 38 T HN 1.324 nan 8.240 nan 0.000 0.458 39 Q N 0.439 120.021 119.800 -0.364 0.000 2.522 39 Q HA 0.680 5.019 4.340 -0.001 0.000 0.285 39 Q C -1.699 174.081 176.000 -0.366 0.000 0.982 39 Q CA -1.080 54.467 55.803 -0.427 0.000 0.805 39 Q CB 1.794 30.071 28.738 -0.768 0.000 1.457 39 Q HN 0.586 nan 8.270 nan 0.000 0.394 40 T N 1.370 115.802 114.554 -0.205 0.000 2.886 40 T HA 0.466 4.816 4.350 -0.001 0.000 0.292 40 T C -1.114 173.520 174.700 -0.110 0.000 1.012 40 T CA -0.599 61.459 62.100 -0.071 0.000 0.982 40 T CB 1.741 70.644 68.868 0.057 0.000 1.018 40 T HN 0.489 nan 8.240 nan 0.000 0.451 41 Q N 1.443 121.189 119.800 -0.090 0.000 2.394 41 Q HA 0.547 4.887 4.340 -0.001 0.000 0.273 41 Q C -0.760 175.159 176.000 -0.136 0.000 1.089 41 Q CA -0.917 54.831 55.803 -0.091 0.000 0.812 41 Q CB 2.685 31.389 28.738 -0.058 0.000 1.353 41 Q HN 0.384 nan 8.270 nan 0.000 0.438 42 R N 1.980 122.406 120.500 -0.124 0.000 2.310 42 R HA 0.522 4.861 4.340 -0.001 0.000 0.324 42 R C -0.811 175.354 176.300 -0.225 0.000 0.955 42 R CA -0.285 55.696 56.100 -0.200 0.000 0.830 42 R CB 0.976 31.279 30.300 0.003 0.000 1.154 42 R HN 0.465 nan 8.270 nan 0.000 0.458 43 I N 2.624 122.933 120.570 -0.436 0.000 2.441 43 I HA 0.356 4.525 4.170 -0.001 0.000 0.295 43 I C -0.205 175.786 176.117 -0.209 0.000 0.994 43 I CA -0.714 60.405 61.300 -0.302 0.000 1.144 43 I CB 1.834 39.541 38.000 -0.488 0.000 1.314 43 I HN 0.290 nan 8.210 nan 0.000 0.445 44 K N 4.905 125.317 120.400 0.020 0.000 2.345 44 K HA 0.526 4.845 4.320 -0.001 0.000 0.255 44 K C -1.175 175.528 176.600 0.172 0.000 0.934 44 K CA -0.827 55.525 56.287 0.107 0.000 0.801 44 K CB 2.639 35.229 32.500 0.150 0.000 1.137 44 K HN 0.253 nan 8.250 nan 0.000 0.424 45 V N 4.198 124.216 119.914 0.174 0.000 2.387 45 V HA -0.021 4.098 4.120 -0.001 0.000 0.260 45 V C 1.188 177.387 176.094 0.175 0.000 1.054 45 V CA -0.056 62.374 62.300 0.215 0.000 0.967 45 V CB 0.604 32.538 31.823 0.185 0.000 1.036 45 V HN 0.743 nan 8.190 nan 0.000 0.481 46 V N 1.466 121.493 119.914 0.187 0.000 3.471 46 V HA 0.398 4.517 4.120 -0.001 0.000 0.258 46 V C 0.579 176.758 176.094 0.141 0.000 1.192 46 V CA 0.527 62.917 62.300 0.150 0.000 1.116 46 V CB -0.188 31.723 31.823 0.147 0.000 0.792 46 V HN 0.794 nan 8.190 nan 0.000 0.459 47 E N -0.281 120.018 120.200 0.165 0.000 2.331 47 E HA 0.578 4.928 4.350 -0.001 0.000 0.275 47 E C 0.434 177.150 176.600 0.194 0.000 0.895 47 E CA -0.331 56.164 56.400 0.158 0.000 0.753 47 E CB 1.842 31.635 29.700 0.155 0.000 1.216 47 E HN 0.321 nan 8.360 nan 0.000 0.434 48 G N 1.717 110.626 108.800 0.183 0.000 2.157 48 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.248 48 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.248 48 G C 0.419 175.500 174.900 0.302 0.000 0.979 48 G CA -0.144 45.097 45.100 0.235 0.000 0.650 48 G HN 0.722 nan 8.290 nan 0.000 0.529 49 G N 0.146 109.052 108.800 0.177 0.000 2.448 49 G HA2 0.661 4.620 3.960 -0.001 0.000 0.285 49 G HA3 0.661 4.620 3.960 -0.001 0.000 0.285 49 G C -1.610 173.327 174.900 0.063 0.000 1.176 49 G CA -0.633 44.525 45.100 0.097 0.000 0.852 49 G HN 0.264 nan 8.290 nan 0.000 0.530 50 P HA 0.312 nan 4.420 nan 0.000 0.278 50 P C -0.120 177.090 177.300 -0.149 0.000 1.238 50 P CA -0.573 62.493 63.100 -0.056 0.000 0.794 50 P CB 0.927 32.587 31.700 -0.067 0.000 0.955 51 L N 4.215 125.274 121.223 -0.274 0.000 2.456 51 L HA 0.162 4.501 4.340 -0.001 0.000 0.272 51 L C -1.136 175.368 176.870 -0.611 0.000 1.189 51 L CA -1.327 53.151 54.840 -0.604 0.000 0.846 51 L CB 0.135 41.532 42.059 -1.103 0.000 1.111 51 L HN 0.353 nan 8.230 nan 0.000 0.475 52 P HA -0.013 nan 4.420 nan 0.000 0.249 52 P C -0.621 176.569 177.300 -0.182 0.000 1.241 52 P CA 0.605 63.501 63.100 -0.340 0.000 0.781 52 P CB -0.212 31.314 31.700 -0.289 0.000 1.088 53 F N -2.445 117.386 119.950 -0.197 0.000 2.629 53 F HA 0.798 5.324 4.527 -0.001 0.000 0.316 53 F C -0.485 175.215 175.800 -0.166 0.000 1.081 53 F CA -2.566 55.312 58.000 -0.204 0.000 0.954 53 F CB 0.366 39.185 39.000 -0.302 0.000 1.337 53 F HN -0.246 nan 8.300 nan 0.000 0.474 54 A N 1.519 124.398 122.820 0.097 0.000 2.524 54 A HA 0.168 4.487 4.320 -0.001 0.000 0.250 54 A C 0.539 178.218 177.584 0.158 0.000 1.078 54 A CA -0.187 51.888 52.037 0.063 0.000 0.761 54 A CB -0.617 18.392 19.000 0.016 0.000 1.012 54 A HN 0.975 nan 8.150 nan 0.000 0.500 55 F N 1.780 121.718 119.950 -0.021 0.000 2.269 55 F HA -0.174 4.352 4.527 -0.001 0.000 0.301 55 F C 1.544 177.432 175.800 0.146 0.000 1.082 55 F CA 2.068 60.085 58.000 0.028 0.000 1.360 55 F CB 0.121 39.096 39.000 -0.041 0.000 1.041 55 F HN 0.718 nan 8.300 nan 0.000 0.512 56 D N 1.021 121.600 120.400 0.298 0.000 2.172 56 D HA -0.249 4.390 4.640 -0.001 0.000 0.196 56 D C 2.244 178.821 176.300 0.462 0.000 0.999 56 D CA 2.003 56.197 54.000 0.324 0.000 0.856 56 D CB -0.549 40.261 40.800 0.018 0.000 0.934 56 D HN 0.602 nan 8.370 nan 0.000 0.453 57 I N -2.195 118.539 120.570 0.274 0.000 2.916 57 I HA -0.104 4.066 4.170 -0.001 0.000 0.267 57 I C 1.745 177.987 176.117 0.209 0.000 1.263 57 I CA 0.867 62.364 61.300 0.329 0.000 1.471 57 I CB -0.216 37.782 38.000 -0.003 0.000 1.089 57 I HN -0.095 nan 8.210 nan 0.000 0.468 58 L N 0.766 122.019 121.223 0.050 0.000 2.513 58 L HA 0.303 4.643 4.340 -0.001 0.000 0.222 58 L C 2.888 179.868 176.870 0.182 0.000 1.096 58 L CA 0.521 55.351 54.840 -0.017 0.000 0.857 58 L CB -0.436 41.466 42.059 -0.261 0.000 1.026 58 L HN 0.267 nan 8.230 nan 0.000 0.469 59 A N 1.057 124.051 122.820 0.289 0.000 1.892 59 A HA -0.256 4.063 4.320 -0.001 0.000 0.218 59 A C 2.342 180.121 177.584 0.325 0.000 1.188 59 A CA 2.573 54.874 52.037 0.440 0.000 0.631 59 A CB -1.029 18.284 19.000 0.522 0.000 0.822 59 A HN 0.482 nan 8.150 nan 0.000 0.447 60 T N -3.368 111.260 114.554 0.124 0.000 3.163 60 T HA 0.081 4.430 4.350 -0.001 0.000 0.260 60 T C 1.464 176.163 174.700 -0.003 0.000 1.156 60 T CA 1.285 63.366 62.100 -0.031 0.000 1.072 60 T CB -0.091 68.688 68.868 -0.148 0.000 0.937 60 T HN 0.237 nan 8.240 nan 0.000 0.528 61 S N 0.162 115.908 115.700 0.077 0.000 2.503 61 S HA 0.361 4.830 4.470 -0.001 0.000 0.217 61 S C 0.235 174.852 174.600 0.029 0.000 0.999 61 S CA -0.424 57.837 58.200 0.102 0.000 0.914 61 S CB -0.183 63.008 63.200 -0.015 0.000 0.782 61 S HN 0.505 nan 8.310 nan 0.000 0.520 67 H N 0.821 119.906 119.070 0.024 0.000 2.559 67 H HA 0.028 4.583 4.556 -0.001 0.000 0.273 67 H C 1.622 176.781 175.328 -0.281 0.000 1.000 67 H CA 1.227 56.971 56.048 -0.507 0.000 1.195 67 H CB 0.156 28.938 29.762 -1.633 0.000 1.368 67 H HN 0.449 nan 8.280 nan 0.000 0.592 68 T N 0.606 115.338 114.554 0.298 0.000 2.962 68 T HA -0.087 4.263 4.350 -0.001 0.000 0.270 68 T C 0.645 175.258 174.700 -0.145 0.000 1.088 68 T CA 0.691 62.910 62.100 0.198 0.000 1.127 68 T CB -0.263 68.748 68.868 0.239 0.000 0.883 68 T HN 0.163 nan 8.240 nan 0.000 0.493 69 F N 1.530 121.501 119.950 0.034 0.000 2.894 69 F HA 0.450 4.977 4.527 -0.001 0.000 0.310 69 F C 0.109 175.881 175.800 -0.047 0.000 1.204 69 F CA -0.917 57.070 58.000 -0.023 0.000 1.290 69 F CB -0.513 38.477 39.000 -0.017 0.000 1.317 69 F HN 0.026 nan 8.300 nan 0.000 0.545 70 I N 0.760 121.380 120.570 0.083 0.000 2.362 70 I HA 0.188 4.358 4.170 -0.001 0.000 0.289 70 I C 0.097 176.313 176.117 0.165 0.000 0.994 70 I CA -1.003 60.333 61.300 0.060 0.000 1.158 70 I CB 1.194 39.204 38.000 0.018 0.000 1.315 70 I HN 0.016 nan 8.210 nan 0.000 0.451 71 N N 5.496 124.238 118.700 0.071 0.000 2.400 71 N HA -0.004 4.736 4.740 -0.001 0.000 0.267 71 N C -0.549 175.018 175.510 0.096 0.000 1.208 71 N CA 0.112 53.227 53.050 0.109 0.000 0.951 71 N CB 0.029 38.550 38.487 0.056 0.000 1.227 71 N HN 0.352 nan 8.380 nan 0.000 0.488 72 H N 1.226 120.323 119.070 0.044 0.000 2.934 72 H HA 0.165 4.721 4.556 -0.001 0.000 0.273 72 H C 0.672 176.009 175.328 0.016 0.000 1.121 72 H CA -0.163 55.900 56.048 0.025 0.000 1.451 72 H CB 0.283 30.063 29.762 0.030 0.000 1.469 72 H HN 0.530 nan 8.280 nan 0.000 0.476 73 T N -0.077 114.493 114.554 0.027 0.000 2.880 73 T HA 0.175 4.525 4.350 -0.001 0.000 0.279 73 T C 0.486 175.201 174.700 0.025 0.000 0.990 73 T CA -1.036 61.083 62.100 0.033 0.000 0.938 73 T CB 0.859 69.736 68.868 0.015 0.000 1.206 73 T HN 0.752 nan 8.240 nan 0.000 0.573 74 Q N -0.377 119.460 119.800 0.062 0.000 2.436 74 Q HA -0.240 4.099 4.340 -0.001 0.000 0.264 74 Q C 1.080 177.163 176.000 0.138 0.000 1.093 74 Q CA 0.742 56.617 55.803 0.119 0.000 0.994 74 Q CB -2.334 26.523 28.738 0.199 0.000 1.434 74 Q HN 1.672 nan 8.270 nan 0.000 0.520 75 G N -0.133 108.720 108.800 0.089 0.000 2.168 75 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.257 75 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.257 75 G C 0.272 175.212 174.900 0.066 0.000 0.997 75 G CA 0.396 45.546 45.100 0.084 0.000 0.708 75 G HN 0.518 nan 8.290 nan 0.000 0.520 76 I N 1.690 122.262 120.570 0.003 0.000 2.618 76 I HA 0.152 4.322 4.170 -0.001 0.000 0.284 76 I C -1.483 174.613 176.117 -0.034 0.000 1.146 76 I CA -1.636 59.598 61.300 -0.110 0.000 1.425 76 I CB 0.606 38.365 38.000 -0.402 0.000 1.383 76 I HN -0.090 nan 8.210 nan 0.000 0.562 77 P HA -0.049 nan 4.420 nan 0.000 0.264 77 P C -0.660 176.562 177.300 -0.130 0.000 1.193 77 P CA 0.020 63.067 63.100 -0.088 0.000 0.763 77 P CB 0.340 31.988 31.700 -0.086 0.000 0.810 78 D N 3.120 123.386 120.400 -0.223 0.000 2.468 78 D HA 0.030 4.669 4.640 -0.001 0.000 0.218 78 D C 0.735 176.897 176.300 -0.230 0.000 1.155 78 D CA -0.384 53.335 54.000 -0.468 0.000 0.924 78 D CB -0.154 40.305 40.800 -0.569 0.000 1.029 78 D HN 0.232 nan 8.370 nan 0.000 0.515 79 F N 3.888 123.592 119.950 -0.410 0.000 2.202 79 F HA -0.142 4.385 4.527 -0.001 0.000 0.301 79 F C 1.297 176.754 175.800 -0.572 0.000 1.082 79 F CA 1.388 59.035 58.000 -0.588 0.000 1.313 79 F CB 0.127 38.559 39.000 -0.948 0.000 1.024 79 F HN 0.430 nan 8.300 nan 0.000 0.495 80 W N 0.440 121.645 121.300 -0.158 0.000 2.526 80 W HA 0.024 4.683 4.660 -0.002 0.000 0.294 80 W C 2.227 178.718 176.519 -0.047 0.000 1.181 80 W CA 0.526 57.709 57.345 -0.268 0.000 1.373 80 W CB -0.986 28.337 29.460 -0.228 0.000 1.112 80 W HN -0.081 nan 8.180 nan 0.000 0.545 81 K N 0.740 121.295 120.400 0.258 0.000 2.360 81 K HA -0.158 4.161 4.320 -0.001 0.000 0.201 81 K C 1.816 178.543 176.600 0.212 0.000 1.046 81 K CA 1.050 57.512 56.287 0.292 0.000 0.945 81 K CB -0.158 32.375 32.500 0.055 0.000 0.750 81 K HN 0.256 nan 8.250 nan 0.000 0.464 82 Q N -0.454 119.338 119.800 -0.014 0.000 2.398 82 Q HA 0.040 4.379 4.340 -0.001 0.000 0.204 82 Q C 1.497 177.407 176.000 -0.150 0.000 0.932 82 Q CA 0.523 56.276 55.803 -0.083 0.000 0.916 82 Q CB 0.489 29.125 28.738 -0.169 0.000 1.024 82 Q HN 0.142 nan 8.270 nan 0.000 0.504 83 S N 0.142 115.672 115.700 -0.282 0.000 2.522 83 S HA 0.031 4.501 4.470 -0.001 0.000 0.227 83 S C 0.120 174.538 174.600 -0.303 0.000 0.986 83 S CA 0.361 58.339 58.200 -0.370 0.000 0.929 83 S CB 0.030 62.958 63.200 -0.454 0.000 0.769 83 S HN 0.167 nan 8.310 nan 0.000 0.529 84 F N 2.139 122.109 119.950 0.034 0.000 2.375 84 F HA 0.296 4.823 4.527 -0.001 0.000 0.333 84 F C -1.095 174.715 175.800 0.017 0.000 1.104 84 F CA -2.192 55.833 58.000 0.043 0.000 1.149 84 F CB 0.568 39.603 39.000 0.059 0.000 1.190 84 F HN -0.097 nan 8.300 nan 0.000 0.533 85 P HA -0.026 nan 4.420 nan 0.000 0.236 85 P C 0.503 177.921 177.300 0.197 0.000 1.177 85 P CA 0.901 64.155 63.100 0.258 0.000 0.773 85 P CB 0.283 32.067 31.700 0.140 0.000 0.878 86 E N 0.332 120.572 120.200 0.066 0.000 2.204 86 E HA 0.142 4.491 4.350 -0.001 0.000 0.194 86 E C 1.380 177.952 176.600 -0.048 0.000 0.989 86 E CA 1.112 57.517 56.400 0.009 0.000 0.824 86 E CB -0.679 29.006 29.700 -0.024 0.000 0.756 86 E HN 0.324 nan 8.360 nan 0.000 0.477 87 G N -0.193 108.465 108.800 -0.237 0.000 2.681 87 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.220 87 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.220 87 G C -0.353 174.411 174.900 -0.227 0.000 1.353 87 G CA -0.332 44.479 45.100 -0.482 0.000 0.872 87 G HN 0.381 nan 8.290 nan 0.000 0.557 88 F N -2.254 117.611 119.950 -0.141 0.000 2.711 88 F HA 0.898 5.425 4.527 -0.000 0.000 0.313 88 F C -0.004 175.863 175.800 0.113 0.000 1.141 88 F CA -0.261 57.742 58.000 0.005 0.000 0.941 88 F CB 1.581 40.631 39.000 0.083 0.000 1.349 88 F HN 1.304 nan 8.300 nan 0.000 0.464 89 T N -1.000 113.840 114.554 0.478 0.000 2.916 89 T HA 0.714 5.064 4.350 -0.001 0.000 0.292 89 T C -1.526 173.466 174.700 0.486 0.000 1.055 89 T CA -0.604 61.664 62.100 0.280 0.000 1.009 89 T CB 2.112 71.036 68.868 0.094 0.000 1.118 89 T HN 1.225 nan 8.240 nan 0.000 0.497 90 W N 0.731 122.173 121.300 0.237 0.000 3.033 90 W HA 0.804 5.464 4.660 -0.000 0.000 0.336 90 W C -1.464 175.020 176.519 -0.059 0.000 1.173 90 W CA -0.984 56.390 57.345 0.050 0.000 1.185 90 W CB 1.410 30.863 29.460 -0.011 0.000 1.425 90 W HN 0.921 nan 8.180 nan 0.000 0.536 91 E N 2.073 122.411 120.200 0.230 0.000 2.256 91 E HA 0.517 4.866 4.350 -0.001 0.000 0.268 91 E C -1.364 175.298 176.600 0.104 0.000 0.877 91 E CA -0.758 55.717 56.400 0.124 0.000 0.757 91 E CB 2.893 32.599 29.700 0.011 0.000 1.183 91 E HN 0.509 nan 8.360 nan 0.000 0.418 92 R N 3.158 123.725 120.500 0.111 0.000 2.651 92 R HA 0.588 4.928 4.340 -0.001 0.000 0.278 92 R C -2.075 174.173 176.300 -0.087 0.000 1.010 92 R CA -0.751 55.318 56.100 -0.053 0.000 0.896 92 R CB 2.088 32.302 30.300 -0.142 0.000 1.211 92 R HN 0.353 nan 8.270 nan 0.000 0.456 93 V N 3.330 123.164 119.914 -0.135 0.000 2.487 93 V HA 0.571 4.691 4.120 -0.001 0.000 0.298 93 V C -1.221 174.777 176.094 -0.160 0.000 1.028 93 V CA -0.116 62.120 62.300 -0.106 0.000 0.860 93 V CB 2.129 33.918 31.823 -0.057 0.000 0.991 93 V HN 0.894 nan 8.190 nan 0.000 0.427 94 T N 4.869 119.336 114.554 -0.144 0.000 2.792 94 T HA 0.501 4.851 4.350 -0.001 0.000 0.280 94 T C -0.372 174.322 174.700 -0.012 0.000 0.990 94 T CA -0.276 61.743 62.100 -0.135 0.000 0.960 94 T CB 1.296 70.032 68.868 -0.219 0.000 0.939 94 T HN 0.752 nan 8.240 nan 0.000 0.439 95 T N 3.732 118.267 114.554 -0.033 0.000 2.809 95 T HA 0.416 4.765 4.350 -0.001 0.000 0.296 95 T C -0.693 173.981 174.700 -0.043 0.000 1.015 95 T CA -0.508 61.591 62.100 -0.002 0.000 0.954 95 T CB 0.166 69.031 68.868 -0.005 0.000 0.950 95 T HN 0.374 nan 8.240 nan 0.000 0.450 96 Y N 1.516 121.816 120.300 -0.001 0.000 2.304 96 Y HA 0.176 4.726 4.550 -0.001 0.000 0.327 96 Y C 1.821 177.719 175.900 -0.003 0.000 1.209 96 Y CA -0.542 57.577 58.100 0.031 0.000 1.299 96 Y CB 0.689 39.158 38.460 0.014 0.000 1.249 96 Y HN 0.677 nan 8.280 nan 0.000 0.519 97 E N 0.688 120.979 120.200 0.153 0.000 2.418 97 E HA -0.137 4.212 4.350 -0.001 0.000 0.197 97 E C 0.358 177.003 176.600 0.075 0.000 1.026 97 E CA 0.904 57.355 56.400 0.085 0.000 0.862 97 E CB 0.083 29.825 29.700 0.069 0.000 0.799 97 E HN 0.680 nan 8.360 nan 0.000 0.518 98 D N -1.097 119.361 120.400 0.097 0.000 2.388 98 D HA 0.072 4.711 4.640 -0.001 0.000 0.221 98 D C 1.180 177.477 176.300 -0.005 0.000 1.133 98 D CA 0.474 54.502 54.000 0.047 0.000 0.831 98 D CB 0.554 41.386 40.800 0.054 0.000 0.962 98 D HN 0.149 nan 8.370 nan 0.000 0.502 99 G N -0.793 107.995 108.800 -0.021 0.000 2.259 99 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.217 99 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.217 99 G C 0.723 175.488 174.900 -0.225 0.000 1.001 99 G CA -0.165 44.884 45.100 -0.086 0.000 0.627 99 G HN 0.747 nan 8.290 nan 0.000 0.501 100 G N -0.279 108.267 108.800 -0.423 0.000 2.432 100 G HA2 0.548 4.508 3.960 -0.001 0.000 0.239 100 G HA3 0.548 4.508 3.960 -0.001 0.000 0.239 100 G C -0.313 174.248 174.900 -0.565 0.000 1.291 100 G CA 0.684 45.090 45.100 -1.156 0.000 0.863 100 G HN 1.131 nan 8.290 nan 0.000 0.560 101 V N 3.007 122.614 119.914 -0.513 0.000 2.623 101 V HA 0.443 4.563 4.120 -0.001 0.000 0.304 101 V C -0.333 175.805 176.094 0.072 0.000 1.054 101 V CA -0.641 61.605 62.300 -0.090 0.000 0.882 101 V CB 1.709 33.496 31.823 -0.059 0.000 1.002 101 V HN 0.708 nan 8.190 nan 0.000 0.424 102 L N 5.225 126.566 121.223 0.197 0.000 2.349 102 L HA 0.789 5.129 4.340 -0.001 0.000 0.278 102 L C 0.210 177.125 176.870 0.074 0.000 0.996 102 L CA 0.043 55.007 54.840 0.206 0.000 0.825 102 L CB 2.113 44.368 42.059 0.326 0.000 1.243 102 L HN 0.867 nan 8.230 nan 0.000 0.412 103 T N 2.036 116.619 114.554 0.048 0.000 2.859 103 T HA 0.897 5.246 4.350 -0.001 0.000 0.281 103 T C -0.361 174.347 174.700 0.013 0.000 1.005 103 T CA -0.518 61.588 62.100 0.010 0.000 1.025 103 T CB 1.850 70.718 68.868 0.001 0.000 0.977 103 T HN 0.753 nan 8.240 nan 0.000 0.458 104 A N 2.456 125.290 122.820 0.024 0.000 2.449 104 A HA 0.849 5.168 4.320 -0.001 0.000 0.302 104 A C 0.077 177.636 177.584 -0.042 0.000 1.048 104 A CA -0.928 51.121 52.037 0.020 0.000 0.708 104 A CB 1.607 20.688 19.000 0.135 0.000 1.274 104 A HN 1.299 nan 8.150 nan 0.000 0.410 105 T N -0.317 114.117 114.554 -0.199 0.000 2.863 105 T HA 0.756 5.106 4.350 -0.001 0.000 0.285 105 T C -0.773 173.591 174.700 -0.560 0.000 1.009 105 T CA -0.647 61.263 62.100 -0.317 0.000 0.989 105 T CB 1.840 70.599 68.868 -0.182 0.000 1.004 105 T HN 0.741 nan 8.240 nan 0.000 0.455 106 Q N 1.567 120.876 119.800 -0.818 0.000 2.345 106 Q HA 0.320 4.660 4.340 -0.001 0.000 0.275 106 Q C -2.114 173.564 176.000 -0.537 0.000 1.063 106 Q CA -0.497 54.774 55.803 -0.886 0.000 0.819 106 Q CB 2.736 30.403 28.738 -1.784 0.000 1.356 106 Q HN 0.957 nan 8.270 nan 0.000 0.418 107 D N 1.848 122.065 120.400 -0.305 0.000 2.505 107 D HA 0.429 5.068 4.640 -0.001 0.000 0.249 107 D C -1.283 174.947 176.300 -0.117 0.000 1.082 107 D CA -0.117 53.778 54.000 -0.175 0.000 0.839 107 D CB 1.804 42.546 40.800 -0.096 0.000 1.317 107 D HN 0.383 nan 8.370 nan 0.000 0.497 108 T N 2.182 116.606 114.554 -0.218 0.000 2.792 108 T HA 0.486 4.836 4.350 -0.001 0.000 0.280 108 T C -0.287 174.374 174.700 -0.064 0.000 0.990 108 T CA -0.543 61.464 62.100 -0.155 0.000 0.960 108 T CB 1.213 69.651 68.868 -0.716 0.000 0.939 108 T HN 0.439 nan 8.240 nan 0.000 0.439 109 S N 2.676 118.451 115.700 0.125 0.000 2.667 109 S HA 0.834 5.303 4.470 -0.001 0.000 0.292 109 S C -1.342 173.396 174.600 0.231 0.000 1.126 109 S CA -1.029 57.270 58.200 0.165 0.000 0.881 109 S CB 1.546 64.801 63.200 0.093 0.000 1.132 109 S HN 0.435 nan 8.310 nan 0.000 0.492 110 L N 1.135 122.494 121.223 0.226 0.000 2.313 110 L HA 0.584 4.924 4.340 -0.001 0.000 0.283 110 L C -1.082 175.833 176.870 0.074 0.000 1.013 110 L CA -0.146 54.765 54.840 0.118 0.000 0.816 110 L CB 1.096 43.222 42.059 0.112 0.000 1.236 110 L HN 0.879 nan 8.230 nan 0.000 0.419 111 Q N 4.555 124.378 119.800 0.039 0.000 2.275 111 Q HA 0.319 4.659 4.340 -0.001 0.000 0.258 111 Q C -1.043 174.968 176.000 0.018 0.000 0.960 111 Q CA -0.641 55.183 55.803 0.034 0.000 0.801 111 Q CB 1.714 30.476 28.738 0.041 0.000 1.302 111 Q HN 0.657 nan 8.270 nan 0.000 0.433 112 D N 1.506 121.914 120.400 0.013 0.000 2.870 112 D HA -0.187 4.452 4.640 -0.001 0.000 0.228 112 D C 0.691 176.989 176.300 -0.004 0.000 1.147 112 D CA 1.855 55.857 54.000 0.004 0.000 0.757 112 D CB -0.792 40.010 40.800 0.003 0.000 1.091 112 D HN 1.153 nan 8.370 nan 0.000 0.429 113 G N -0.675 108.122 108.800 -0.006 0.000 2.143 113 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.248 113 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.248 113 G C 0.374 175.270 174.900 -0.007 0.000 0.991 113 G CA 0.492 45.584 45.100 -0.013 0.000 0.689 113 G HN 0.859 nan 8.290 nan 0.000 0.522 114 C N 1.102 120.398 119.300 -0.007 0.000 2.396 114 C HA 0.733 5.193 4.460 -0.001 0.000 0.321 114 C C 0.832 175.807 174.990 -0.024 0.000 1.233 114 C CA -1.383 57.638 59.018 0.004 0.000 1.440 114 C CB 0.050 27.794 27.740 0.006 0.000 2.110 114 C HN 0.453 nan 8.230 nan 0.000 0.473 115 L N 6.514 127.708 121.223 -0.048 0.000 2.453 115 L HA 0.382 4.722 4.340 -0.001 0.000 0.272 115 L C -0.033 176.706 176.870 -0.218 0.000 1.182 115 L CA 0.213 55.001 54.840 -0.088 0.000 0.858 115 L CB 0.330 42.370 42.059 -0.032 0.000 1.120 115 L HN 0.494 nan 8.230 nan 0.000 0.474 116 I N 3.595 124.098 120.570 -0.112 0.000 2.418 116 I HA 0.295 4.465 4.170 -0.001 0.000 0.287 116 I C -0.616 175.551 176.117 0.083 0.000 1.008 116 I CA -0.611 60.647 61.300 -0.070 0.000 1.104 116 I CB 1.267 39.320 38.000 0.089 0.000 1.264 116 I HN 0.293 nan 8.210 nan 0.000 0.438 117 Y N 3.971 124.319 120.300 0.079 0.000 2.341 117 Y HA 0.449 4.999 4.550 -0.001 0.000 0.337 117 Y C 0.444 176.392 175.900 0.080 0.000 1.014 117 Y CA -1.665 56.464 58.100 0.049 0.000 1.111 117 Y CB 1.179 39.674 38.460 0.058 0.000 1.194 117 Y HN 0.510 nan 8.280 nan 0.000 0.462 118 N N 1.796 120.606 118.700 0.183 0.000 2.399 118 N HA 0.663 5.403 4.740 -0.001 0.000 0.280 118 N C -2.031 173.449 175.510 -0.050 0.000 1.008 118 N CA -0.395 52.721 53.050 0.111 0.000 0.894 118 N CB 1.301 39.833 38.487 0.075 0.000 1.273 118 N HN 0.313 nan 8.380 nan 0.000 0.486 119 V N 2.865 122.739 119.914 -0.067 0.000 2.604 119 V HA 0.545 4.664 4.120 -0.001 0.000 0.305 119 V C -0.373 175.628 176.094 -0.156 0.000 1.043 119 V CA -0.829 61.361 62.300 -0.183 0.000 0.888 119 V CB 1.796 33.492 31.823 -0.211 0.000 0.995 119 V HN 0.555 nan 8.190 nan 0.000 0.429 120 K N 4.670 124.963 120.400 -0.179 0.000 2.324 120 K HA 0.734 5.054 4.320 -0.001 0.000 0.253 120 K C -1.478 175.045 176.600 -0.128 0.000 0.932 120 K CA -0.734 55.463 56.287 -0.149 0.000 0.799 120 K CB 2.494 34.920 32.500 -0.123 0.000 1.154 120 K HN 0.387 nan 8.250 nan 0.000 0.425 121 I N 2.162 122.660 120.570 -0.120 0.000 2.545 121 I HA 0.419 4.589 4.170 -0.001 0.000 0.292 121 I C -0.595 175.505 176.117 -0.027 0.000 1.040 121 I CA -0.648 60.626 61.300 -0.043 0.000 1.068 121 I CB 1.949 39.980 38.000 0.051 0.000 1.251 121 I HN 0.647 nan 8.210 nan 0.000 0.424 122 R N 3.167 123.678 120.500 0.018 0.000 2.510 122 R HA 0.653 4.993 4.340 -0.001 0.000 0.294 122 R C -0.931 175.419 176.300 0.083 0.000 1.056 122 R CA -0.432 55.692 56.100 0.039 0.000 0.918 122 R CB 1.976 32.288 30.300 0.019 0.000 1.187 122 R HN 0.877 nan 8.270 nan 0.000 0.437 123 G N 2.695 111.561 108.800 0.110 0.000 2.461 123 G HA2 0.586 4.545 3.960 -0.001 0.000 0.323 123 G HA3 0.586 4.545 3.960 -0.001 0.000 0.323 123 G C -0.915 174.117 174.900 0.220 0.000 1.229 123 G CA -0.464 44.771 45.100 0.226 0.000 0.941 123 G HN 0.509 nan 8.290 nan 0.000 0.477 124 V N -0.069 119.966 119.914 0.202 0.000 3.114 124 V HA 0.761 4.880 4.120 -0.001 0.000 0.308 124 V C 0.384 176.467 176.094 -0.018 0.000 1.168 124 V CA -0.899 61.465 62.300 0.107 0.000 1.015 124 V CB 1.656 33.505 31.823 0.043 0.000 1.050 124 V HN 1.007 nan 8.190 nan 0.000 0.433 125 N N -0.153 118.551 118.700 0.006 0.000 2.741 125 N HA -0.216 4.523 4.740 -0.001 0.000 0.251 125 N C -0.757 174.661 175.510 -0.153 0.000 1.112 125 N CA 1.014 54.023 53.050 -0.067 0.000 0.750 125 N CB -1.590 36.836 38.487 -0.102 0.000 1.119 125 N HN 0.771 nan 8.380 nan 0.000 0.561 126 F N 1.391 121.305 119.950 -0.060 0.000 2.541 126 F HA 0.226 4.752 4.527 -0.001 0.000 0.378 126 F C -1.230 174.539 175.800 -0.052 0.000 1.068 126 F CA -1.286 56.660 58.000 -0.091 0.000 1.199 126 F CB 0.345 39.252 39.000 -0.155 0.000 1.091 126 F HN 0.020 nan 8.300 nan 0.000 0.555 127 P HA -0.016 nan 4.420 nan 0.000 0.267 127 P C 0.449 177.788 177.300 0.065 0.000 1.209 127 P CA 0.091 63.221 63.100 0.050 0.000 0.763 127 P CB 1.112 32.828 31.700 0.027 0.000 0.816 128 S N 2.227 117.958 115.700 0.052 0.000 2.442 128 S HA -0.165 4.304 4.470 -0.001 0.000 0.236 128 S C 1.060 175.679 174.600 0.033 0.000 1.007 128 S CA 1.059 59.286 58.200 0.046 0.000 0.965 128 S CB -0.943 62.280 63.200 0.038 0.000 0.773 128 S HN 0.533 nan 8.310 nan 0.000 0.504 129 N N 1.238 119.954 118.700 0.027 0.000 2.235 129 N HA 0.275 5.014 4.740 -0.001 0.000 0.209 129 N C 0.675 176.196 175.510 0.019 0.000 1.122 129 N CA -0.090 52.972 53.050 0.019 0.000 0.845 129 N CB 0.442 38.938 38.487 0.014 0.000 1.004 129 N HN 0.498 nan 8.380 nan 0.000 0.499 130 G N 1.390 110.208 108.800 0.029 0.000 2.580 130 G HA2 0.141 4.101 3.960 -0.001 0.000 0.278 130 G HA3 0.141 4.101 3.960 -0.001 0.000 0.278 130 G C -1.460 173.452 174.900 0.019 0.000 1.212 130 G CA -0.903 44.215 45.100 0.030 0.000 0.939 130 G HN -0.090 nan 8.290 nan 0.000 0.513 131 P HA -0.048 nan 4.420 nan 0.000 0.222 131 P C 1.912 179.202 177.300 -0.017 0.000 1.153 131 P CA 0.343 63.438 63.100 -0.008 0.000 0.798 131 P CB 0.203 31.893 31.700 -0.017 0.000 0.796 132 V N 0.257 120.164 119.914 -0.012 0.000 2.270 132 V HA -0.205 3.914 4.120 -0.001 0.000 0.245 132 V C 2.631 178.712 176.094 -0.022 0.000 1.043 132 V CA 1.780 64.050 62.300 -0.050 0.000 1.014 132 V CB -1.075 30.676 31.823 -0.120 0.000 0.645 132 V HN 0.028 nan 8.190 nan 0.000 0.447 133 M N -0.669 118.935 119.600 0.007 0.000 2.319 133 M HA -0.042 4.437 4.480 -0.001 0.000 0.265 133 M C 1.956 178.261 176.300 0.008 0.000 1.068 133 M CA 1.253 56.568 55.300 0.025 0.000 1.118 133 M CB -0.996 31.632 32.600 0.046 0.000 1.395 133 M HN 0.343 nan 8.290 nan 0.000 0.435 134 Q N 0.611 120.412 119.800 0.001 0.000 2.403 134 Q HA 0.078 4.417 4.340 -0.001 0.000 0.203 134 Q C 0.003 175.990 176.000 -0.022 0.000 0.932 134 Q CA 0.095 55.892 55.803 -0.010 0.000 0.945 134 Q CB 0.123 28.857 28.738 -0.007 0.000 1.045 134 Q HN 0.466 nan 8.270 nan 0.000 0.511 135 K N 1.006 121.392 120.400 -0.024 0.000 3.244 135 K HA -0.138 4.182 4.320 -0.001 0.000 0.270 135 K C -0.218 176.361 176.600 -0.036 0.000 1.016 135 K CA 0.317 56.585 56.287 -0.033 0.000 0.754 135 K CB -0.569 31.905 32.500 -0.043 0.000 1.326 135 K HN -0.013 nan 8.250 nan 0.000 0.465 136 K N 0.498 120.876 120.400 -0.038 0.000 2.832 136 K HA 0.060 4.380 4.320 -0.001 0.000 0.211 136 K C 0.415 176.978 176.600 -0.061 0.000 1.112 136 K CA 0.158 56.418 56.287 -0.044 0.000 1.108 136 K CB 0.838 33.316 32.500 -0.037 0.000 0.899 136 K HN 0.489 nan 8.250 nan 0.000 0.464 137 T N -2.333 112.178 114.554 -0.070 0.000 2.943 137 T HA 0.622 4.971 4.350 -0.001 0.000 0.284 137 T C 0.495 175.134 174.700 -0.102 0.000 1.015 137 T CA -0.738 61.298 62.100 -0.108 0.000 1.042 137 T CB 1.342 70.124 68.868 -0.143 0.000 1.055 137 T HN 0.108 nan 8.240 nan 0.000 0.500 138 L N 1.642 122.789 121.223 -0.127 0.000 3.186 138 L HA 0.539 4.878 4.340 -0.001 0.000 0.317 138 L C 0.955 177.771 176.870 -0.090 0.000 1.296 138 L CA -0.463 54.324 54.840 -0.089 0.000 0.870 138 L CB -0.090 41.925 42.059 -0.074 0.000 1.302 138 L HN 1.318 nan 8.230 nan 0.000 0.590 139 G N -0.577 108.133 108.800 -0.150 0.000 2.756 139 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.678 139 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.678 139 G C -1.200 173.585 174.900 -0.191 0.000 1.349 139 G CA -0.805 44.226 45.100 -0.115 0.000 0.847 139 G HN 0.167 nan 8.290 nan 0.000 0.548 140 W N 0.816 122.182 121.300 0.111 0.000 2.438 140 W HA 0.594 5.253 4.660 -0.001 0.000 0.324 140 W C 0.830 177.424 176.519 0.125 0.000 1.119 140 W CA -0.683 56.728 57.345 0.111 0.000 1.221 140 W CB 1.037 30.555 29.460 0.097 0.000 1.253 140 W HN 0.538 nan 8.180 nan 0.000 0.555 141 E N 1.371 121.798 120.200 0.377 0.000 2.392 141 E HA 0.311 4.660 4.350 -0.001 0.000 0.256 141 E C 0.251 177.038 176.600 0.310 0.000 1.145 141 E CA -0.165 56.395 56.400 0.266 0.000 0.929 141 E CB 0.546 30.350 29.700 0.173 0.000 0.998 141 E HN 0.506 nan 8.360 nan 0.000 0.442 142 A N 2.310 125.244 122.820 0.192 0.000 2.448 142 A HA 0.176 4.495 4.320 -0.001 0.000 0.239 142 A C 0.164 177.835 177.584 0.146 0.000 1.080 142 A CA 0.088 52.194 52.037 0.116 0.000 0.779 142 A CB 0.047 19.065 19.000 0.030 0.000 1.026 142 A HN 0.774 nan 8.150 nan 0.000 0.499 143 H N -1.279 117.816 119.070 0.041 0.000 3.037 143 H HA 0.642 5.198 4.556 -0.001 0.000 0.355 143 H C -1.533 173.833 175.328 0.063 0.000 1.263 143 H CA -0.638 55.411 56.048 0.002 0.000 1.129 143 H CB 0.738 30.436 29.762 -0.106 0.000 1.861 143 H HN 0.436 nan 8.280 nan 0.000 0.546 144 T N 1.391 116.024 114.554 0.132 0.000 2.807 144 T HA 0.262 4.611 4.350 -0.001 0.000 0.279 144 T C -0.231 174.576 174.700 0.179 0.000 0.993 144 T CA -0.744 61.426 62.100 0.117 0.000 0.970 144 T CB 2.085 70.995 68.868 0.070 0.000 0.950 144 T HN 0.599 nan 8.240 nan 0.000 0.441 145 E N 3.214 123.545 120.200 0.218 0.000 2.179 145 E HA 0.507 4.857 4.350 -0.001 0.000 0.275 145 E C -0.858 175.798 176.600 0.094 0.000 0.945 145 E CA -0.734 55.778 56.400 0.187 0.000 0.792 145 E CB 1.267 31.148 29.700 0.301 0.000 1.125 145 E HN 0.577 nan 8.360 nan 0.000 0.397 146 M N 5.846 125.484 119.600 0.062 0.000 2.157 146 M HA 0.361 4.841 4.480 -0.001 0.000 0.354 146 M C -1.865 174.339 176.300 -0.160 0.000 1.170 146 M CA -0.539 54.693 55.300 -0.112 0.000 1.060 146 M CB 0.548 33.165 32.600 0.029 0.000 1.615 146 M HN 0.518 nan 8.290 nan 0.000 0.460 147 L N 6.419 127.377 121.223 -0.442 0.000 2.346 147 L HA 0.646 4.986 4.340 -0.001 0.000 0.276 147 L C -1.393 175.331 176.870 -0.244 0.000 1.006 147 L CA -0.788 53.790 54.840 -0.437 0.000 0.817 147 L CB 1.860 43.421 42.059 -0.830 0.000 1.272 147 L HN 0.719 nan 8.230 nan 0.000 0.421 148 Y N 1.385 121.555 120.300 -0.216 0.000 2.513 148 Y HA 0.720 5.270 4.550 -0.001 0.000 0.340 148 Y C -3.029 172.812 175.900 -0.099 0.000 1.055 148 Y CA -3.394 54.635 58.100 -0.117 0.000 1.020 148 Y CB 0.774 39.177 38.460 -0.095 0.000 1.301 148 Y HN 0.288 nan 8.280 nan 0.000 0.453 149 P HA 0.480 nan 4.420 nan 0.000 0.271 149 P C -0.993 176.303 177.300 -0.006 0.000 1.216 149 P CA 0.141 63.203 63.100 -0.063 0.000 0.776 149 P CB 1.054 32.757 31.700 0.005 0.000 0.881 150 A N 2.110 124.889 122.820 -0.068 0.000 2.518 150 A HA 0.405 4.724 4.320 -0.001 0.000 0.295 150 A C -0.697 176.872 177.584 -0.025 0.000 1.052 150 A CA -0.534 51.497 52.037 -0.011 0.000 0.824 150 A CB 0.442 19.438 19.000 -0.007 0.000 1.325 150 A HN 0.566 nan 8.150 nan 0.000 0.394 151 D N 1.813 122.215 120.400 0.005 0.000 2.686 151 D HA -0.211 4.428 4.640 -0.001 0.000 0.235 151 D C 1.364 177.667 176.300 0.004 0.000 1.160 151 D CA 2.940 56.943 54.000 0.005 0.000 0.645 151 D CB -1.114 39.689 40.800 0.004 0.000 1.039 151 D HN 2.208 nan 8.370 nan 0.000 0.423 152 G N -1.487 107.319 108.800 0.009 0.000 2.458 152 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.237 152 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.237 152 G C 0.844 175.768 174.900 0.040 0.000 1.113 152 G CA 0.778 45.895 45.100 0.027 0.000 0.655 152 G HN 0.918 nan 8.290 nan 0.000 0.513 153 G N -0.611 108.186 108.800 -0.004 0.000 2.582 153 G HA2 0.649 4.609 3.960 -0.001 0.000 0.232 153 G HA3 0.649 4.609 3.960 -0.001 0.000 0.232 153 G C -0.723 174.021 174.900 -0.261 0.000 1.458 153 G CA 0.179 45.251 45.100 -0.046 0.000 1.062 153 G HN 1.181 nan 8.290 nan 0.000 0.566 154 L N -0.712 120.279 121.223 -0.385 0.000 2.464 154 L HA 0.490 4.829 4.340 -0.001 0.000 0.266 154 L C -1.073 175.595 176.870 -0.336 0.000 0.965 154 L CA -0.640 53.883 54.840 -0.527 0.000 0.833 154 L CB 2.190 43.624 42.059 -1.042 0.000 1.296 154 L HN 0.368 nan 8.230 nan 0.000 0.405 155 E N 2.568 122.432 120.200 -0.560 0.000 2.204 155 E HA 0.731 5.081 4.350 -0.001 0.000 0.276 155 E C -0.473 175.844 176.600 -0.473 0.000 0.974 155 E CA -0.520 55.521 56.400 -0.599 0.000 0.815 155 E CB 2.045 31.165 29.700 -0.966 0.000 1.119 155 E HN 0.782 nan 8.360 nan 0.000 0.393 156 G N 1.948 110.648 108.800 -0.167 0.000 2.542 156 G HA2 0.610 4.569 3.960 -0.001 0.000 0.311 156 G HA3 0.610 4.569 3.960 -0.001 0.000 0.311 156 G C -0.591 174.335 174.900 0.043 0.000 1.298 156 G CA -0.578 44.533 45.100 0.019 0.000 0.973 156 G HN 0.127 nan 8.290 nan 0.000 0.487 157 R N 0.017 120.579 120.500 0.103 0.000 2.628 157 R HA 0.822 5.161 4.340 -0.001 0.000 0.288 157 R C -0.834 175.519 176.300 0.088 0.000 0.980 157 R CA -0.688 55.478 56.100 0.110 0.000 0.891 157 R CB 2.009 32.393 30.300 0.140 0.000 1.188 157 R HN 0.902 nan 8.270 nan 0.000 0.450 158 A N 1.879 124.731 122.820 0.054 0.000 2.606 158 A HA 0.572 4.892 4.320 -0.001 0.000 0.293 158 A C -1.665 175.844 177.584 -0.125 0.000 1.082 158 A CA -0.821 51.193 52.037 -0.038 0.000 0.685 158 A CB 1.776 20.708 19.000 -0.114 0.000 1.284 158 A HN 0.576 nan 8.150 nan 0.000 0.408 159 D N 0.947 121.262 120.400 -0.142 0.000 2.391 159 D HA 0.590 5.229 4.640 -0.001 0.000 0.245 159 D C -1.254 174.909 176.300 -0.228 0.000 1.069 159 D CA -0.050 53.853 54.000 -0.161 0.000 0.831 159 D CB 2.070 42.829 40.800 -0.068 0.000 1.204 159 D HN 0.247 nan 8.370 nan 0.000 0.503 160 L N 1.117 122.154 121.223 -0.309 0.000 2.341 160 L HA 0.665 5.004 4.340 -0.001 0.000 0.267 160 L C -0.194 176.715 176.870 0.064 0.000 1.009 160 L CA -0.819 53.870 54.840 -0.252 0.000 0.819 160 L CB 1.922 43.551 42.059 -0.717 0.000 1.323 160 L HN 0.442 nan 8.230 nan 0.000 0.425 161 A N 2.319 125.252 122.820 0.189 0.000 2.304 161 A HA 0.689 5.008 4.320 -0.001 0.000 0.314 161 A C -1.278 176.474 177.584 0.281 0.000 1.187 161 A CA -0.470 51.683 52.037 0.193 0.000 0.810 161 A CB 0.826 19.815 19.000 -0.019 0.000 1.183 161 A HN 0.540 nan 8.150 nan 0.000 0.487 162 L N 2.812 124.084 121.223 0.082 0.000 2.260 162 L HA 0.353 4.693 4.340 -0.001 0.000 0.289 162 L C 0.252 177.071 176.870 -0.084 0.000 1.057 162 L CA -0.021 54.612 54.840 -0.345 0.000 0.811 162 L CB 0.400 42.096 42.059 -0.605 0.000 1.184 162 L HN 0.658 nan 8.230 nan 0.000 0.429 163 K N 5.708 126.058 120.400 -0.084 0.000 2.382 163 K HA 0.344 4.663 4.320 -0.001 0.000 0.275 163 K C -0.894 175.596 176.600 -0.183 0.000 1.009 163 K CA -0.020 56.183 56.287 -0.140 0.000 0.970 163 K CB 0.549 32.996 32.500 -0.089 0.000 0.934 163 K HN 0.563 nan 8.250 nan 0.000 0.479 164 L N 1.936 123.030 121.223 -0.214 0.000 2.342 164 L HA 0.339 4.678 4.340 -0.001 0.000 0.271 164 L C -0.172 176.624 176.870 -0.122 0.000 1.008 164 L CA -1.478 53.275 54.840 -0.144 0.000 0.818 164 L CB 1.833 43.822 42.059 -0.118 0.000 1.296 164 L HN 0.283 nan 8.230 nan 0.000 0.427 165 V N 2.099 121.962 119.914 -0.086 0.000 2.557 165 V HA 0.165 4.285 4.120 -0.001 0.000 0.301 165 V C 1.165 177.220 176.094 -0.065 0.000 1.026 165 V CA 1.840 64.099 62.300 -0.068 0.000 1.137 165 V CB 0.230 32.023 31.823 -0.050 0.000 0.917 165 V HN 1.149 nan 8.190 nan 0.000 0.484 166 G N 3.321 112.084 108.800 -0.062 0.000 2.259 166 G HA2 0.058 4.018 3.960 -0.001 0.000 0.217 166 G HA3 0.058 4.018 3.960 -0.001 0.000 0.217 166 G C 1.065 175.924 174.900 -0.068 0.000 1.001 166 G CA 0.309 45.376 45.100 -0.054 0.000 0.627 166 G HN 2.150 nan 8.290 nan 0.000 0.501 167 G N -0.819 107.915 108.800 -0.109 0.000 2.213 167 G HA2 0.247 4.207 3.960 -0.001 0.000 0.226 167 G HA3 0.247 4.207 3.960 -0.001 0.000 0.226 167 G C 1.527 176.290 174.900 -0.228 0.000 0.992 167 G CA 1.006 46.021 45.100 -0.142 0.000 0.632 167 G HN 2.055 nan 8.290 nan 0.000 0.511 168 G N -0.787 107.900 108.800 -0.189 0.000 2.553 168 G HA2 0.575 4.534 3.960 -0.001 0.000 0.278 168 G HA3 0.575 4.534 3.960 -0.001 0.000 0.278 168 G C -0.472 174.197 174.900 -0.386 0.000 1.349 168 G CA -0.076 44.923 45.100 -0.169 0.000 1.037 168 G HN 0.596 nan 8.290 nan 0.000 0.508 169 H N -2.173 116.900 119.070 0.005 0.000 2.895 169 H HA 0.514 5.069 4.556 -0.001 0.000 0.373 169 H C -1.042 174.299 175.328 0.022 0.000 1.174 169 H CA -0.678 55.374 56.048 0.006 0.000 1.144 169 H CB 2.256 32.029 29.762 0.018 0.000 1.793 169 H HN 0.425 nan 8.280 nan 0.000 0.551 170 L N 3.022 124.336 121.223 0.152 0.000 2.313 170 L HA 0.446 4.785 4.340 -0.001 0.000 0.283 170 L C -1.356 175.624 176.870 0.183 0.000 1.013 170 L CA -0.617 54.316 54.840 0.156 0.000 0.816 170 L CB 0.679 42.835 42.059 0.163 0.000 1.236 170 L HN 0.486 nan 8.230 nan 0.000 0.419 171 I N 4.389 125.049 120.570 0.150 0.000 2.428 171 I HA 0.447 4.617 4.170 -0.001 0.000 0.296 171 I C 0.182 176.328 176.117 0.049 0.000 0.985 171 I CA -0.509 60.849 61.300 0.097 0.000 1.260 171 I CB 0.966 38.996 38.000 0.050 0.000 1.389 171 I HN 0.850 nan 8.210 nan 0.000 0.484 172 C N 4.462 123.735 119.300 -0.045 0.000 2.898 172 C HA 0.626 5.085 4.460 -0.001 0.000 0.304 172 C C -0.476 174.440 174.990 -0.124 0.000 1.237 172 C CA -0.903 57.991 59.018 -0.206 0.000 1.529 172 C CB 1.907 29.236 27.740 -0.685 0.000 2.021 172 C HN 0.890 nan 8.230 nan 0.000 0.474 173 N N 0.977 119.645 118.700 -0.054 0.000 2.399 173 N HA 0.556 5.295 4.740 -0.001 0.000 0.295 173 N C -1.857 173.768 175.510 0.191 0.000 1.048 173 N CA -0.222 52.839 53.050 0.018 0.000 0.886 173 N CB 1.060 39.551 38.487 0.007 0.000 1.185 173 N HN 0.640 nan 8.380 nan 0.000 0.487 174 F N 2.175 122.030 119.950 -0.159 0.000 2.427 174 F HA 0.432 4.959 4.527 -0.000 0.000 0.346 174 F C 0.256 175.987 175.800 -0.116 0.000 1.120 174 F CA -0.761 57.138 58.000 -0.167 0.000 1.033 174 F CB 1.310 40.179 39.000 -0.219 0.000 1.126 174 F HN 0.239 nan 8.300 nan 0.000 0.462 175 K N 2.738 123.137 120.400 -0.001 0.000 2.450 175 K HA 0.614 4.933 4.320 -0.001 0.000 0.257 175 K C -0.774 175.747 176.600 -0.131 0.000 0.953 175 K CA -0.588 55.678 56.287 -0.035 0.000 0.844 175 K CB 2.088 34.572 32.500 -0.025 0.000 1.103 175 K HN 0.506 nan 8.250 nan 0.000 0.429 176 T N 0.993 115.436 114.554 -0.184 0.000 2.893 176 T HA 0.402 4.752 4.350 -0.001 0.000 0.291 176 T C -0.579 173.872 174.700 -0.415 0.000 1.028 176 T CA -0.624 61.258 62.100 -0.363 0.000 0.995 176 T CB 1.865 70.378 68.868 -0.591 0.000 1.051 176 T HN 0.320 nan 8.240 nan 0.000 0.470 177 T N 2.679 116.981 114.554 -0.419 0.000 2.840 177 T HA 0.493 4.842 4.350 -0.001 0.000 0.287 177 T C -1.319 173.191 174.700 -0.315 0.000 0.991 177 T CA -0.486 61.422 62.100 -0.321 0.000 0.964 177 T CB 0.230 69.013 68.868 -0.141 0.000 0.954 177 T HN 0.407 nan 8.240 nan 0.000 0.438 178 Y N 2.370 122.644 120.300 -0.045 0.000 2.328 178 Y HA 0.609 5.159 4.550 -0.001 0.000 0.337 178 Y C 0.895 176.839 175.900 0.073 0.000 1.008 178 Y CA -1.033 57.104 58.100 0.061 0.000 1.129 178 Y CB 1.094 39.504 38.460 -0.083 0.000 1.185 178 Y HN 0.292 nan 8.280 nan 0.000 0.476 179 R N 1.319 122.054 120.500 0.391 0.000 2.621 179 R HA 0.500 4.839 4.340 -0.001 0.000 0.292 179 R C -0.645 175.870 176.300 0.358 0.000 0.969 179 R CA -0.889 55.412 56.100 0.335 0.000 0.887 179 R CB 2.256 32.664 30.300 0.180 0.000 1.180 179 R HN 0.627 nan 8.270 nan 0.000 0.450 180 S N 0.889 116.738 115.700 0.249 0.000 2.584 180 S HA 0.153 4.623 4.470 -0.001 0.000 0.273 180 S C 0.647 175.257 174.600 0.016 0.000 1.311 180 S CA -0.356 57.835 58.200 -0.015 0.000 1.034 180 S CB 0.833 63.852 63.200 -0.300 0.000 0.939 180 S HN 0.575 nan 8.310 nan 0.000 0.513 181 K N 1.331 121.720 120.400 -0.018 0.000 2.367 181 K HA 0.127 4.446 4.320 -0.001 0.000 0.194 181 K C 0.325 176.904 176.600 -0.035 0.000 1.027 181 K CA 0.068 56.347 56.287 -0.014 0.000 1.075 181 K CB 0.237 32.729 32.500 -0.013 0.000 0.845 181 K HN 0.474 nan 8.250 nan 0.000 0.529 182 K N 2.376 122.733 120.400 -0.071 0.000 2.201 182 K HA 0.188 4.507 4.320 -0.001 0.000 0.278 182 K C -2.641 173.926 176.600 -0.054 0.000 1.027 182 K CA -2.105 54.143 56.287 -0.065 0.000 0.909 182 K CB 0.848 33.292 32.500 -0.094 0.000 1.062 182 K HN -0.300 nan 8.250 nan 0.000 0.465 183 P HA -0.138 nan 4.420 nan 0.000 0.259 183 P C -0.103 177.181 177.300 -0.027 0.000 1.163 183 P CA 0.365 63.452 63.100 -0.021 0.000 0.760 183 P CB 0.683 32.373 31.700 -0.015 0.000 0.762 184 A N 5.149 127.960 122.820 -0.015 0.000 2.032 184 A HA -0.286 4.034 4.320 -0.001 0.000 0.221 184 A C 1.858 179.434 177.584 -0.013 0.000 1.165 184 A CA 1.709 53.740 52.037 -0.010 0.000 0.645 184 A CB -0.837 18.168 19.000 0.008 0.000 0.807 184 A HN 0.549 nan 8.150 nan 0.000 0.453 185 K N 0.034 120.428 120.400 -0.011 0.000 2.113 185 K HA -0.155 4.165 4.320 -0.001 0.000 0.208 185 K C 0.359 176.949 176.600 -0.016 0.000 1.047 185 K CA 1.450 57.731 56.287 -0.010 0.000 0.928 185 K CB -0.250 32.245 32.500 -0.008 0.000 0.716 185 K HN 0.477 nan 8.250 nan 0.000 0.446 186 N N 0.713 119.398 118.700 -0.025 0.000 2.327 186 N HA 0.104 4.844 4.740 -0.001 0.000 0.231 186 N C -0.672 174.808 175.510 -0.051 0.000 1.130 186 N CA 0.355 53.386 53.050 -0.032 0.000 0.845 186 N CB 0.356 38.825 38.487 -0.031 0.000 1.073 186 N HN 0.106 nan 8.380 nan 0.000 0.496 187 L N 0.652 121.846 121.223 -0.048 0.000 2.372 187 L HA 0.324 4.664 4.340 -0.001 0.000 0.274 187 L C 0.293 177.144 176.870 -0.032 0.000 0.988 187 L CA -0.657 54.143 54.840 -0.066 0.000 0.833 187 L CB 2.320 44.330 42.059 -0.080 0.000 1.236 187 L HN -0.136 nan 8.230 nan 0.000 0.410 188 K N 5.076 125.455 120.400 -0.036 0.000 2.219 188 K HA 0.301 4.621 4.320 -0.001 0.000 0.280 188 K C -0.275 176.320 176.600 -0.009 0.000 1.104 188 K CA -0.649 55.627 56.287 -0.019 0.000 0.925 188 K CB 0.507 32.994 32.500 -0.022 0.000 1.261 188 K HN 0.490 nan 8.250 nan 0.000 0.445 189 M N 4.610 124.218 119.600 0.012 0.000 2.245 189 M HA 0.170 4.649 4.480 -0.001 0.000 0.344 189 M C -1.919 174.381 176.300 -0.000 0.000 1.170 189 M CA -1.806 53.509 55.300 0.026 0.000 1.135 189 M CB -0.129 32.489 32.600 0.030 0.000 1.574 189 M HN 0.441 nan 8.290 nan 0.000 0.452 190 P HA 0.464 nan 4.420 nan 0.000 0.282 190 P C 0.120 177.442 177.300 0.036 0.000 1.287 190 P CA -0.463 62.603 63.100 -0.058 0.000 0.792 190 P CB 0.520 32.063 31.700 -0.262 0.000 1.163 191 G N -1.113 107.745 108.800 0.096 0.000 2.641 191 G HA2 0.425 4.384 3.960 -0.001 0.000 0.239 191 G HA3 0.425 4.384 3.960 -0.001 0.000 0.239 191 G C -0.741 174.316 174.900 0.261 0.000 1.402 191 G CA -0.623 44.570 45.100 0.155 0.000 1.046 191 G HN 0.368 nan 8.290 nan 0.000 0.565 192 V N 0.939 120.986 119.914 0.221 0.000 2.572 192 V HA 0.424 4.544 4.120 -0.001 0.000 0.291 192 V C -0.153 176.076 176.094 0.224 0.000 1.039 192 V CA 0.279 62.673 62.300 0.157 0.000 1.055 192 V CB -0.637 31.221 31.823 0.058 0.000 0.969 192 V HN 0.689 nan 8.190 nan 0.000 0.482 193 Y N 3.604 123.728 120.300 -0.293 0.000 2.840 193 Y HA 0.817 5.366 4.550 -0.002 0.000 0.324 193 Y C -1.753 173.726 175.900 -0.701 0.000 1.378 193 Y CA -2.408 55.499 58.100 -0.321 0.000 1.077 193 Y CB 1.194 39.514 38.460 -0.233 0.000 1.361 193 Y HN 0.388 nan 8.280 nan 0.000 0.459 194 Y N -0.417 119.845 120.300 -0.063 0.000 2.512 194 Y HA 0.716 5.266 4.550 0.000 0.000 0.348 194 Y C -1.053 174.752 175.900 -0.158 0.000 0.990 194 Y CA -1.567 56.451 58.100 -0.137 0.000 1.033 194 Y CB 2.386 40.819 38.460 -0.044 0.000 1.259 194 Y HN 0.535 nan 8.280 nan 0.000 0.461 195 V N 2.944 122.814 119.914 -0.073 0.000 2.444 195 V HA 0.326 4.445 4.120 -0.001 0.000 0.294 195 V C -1.011 174.893 176.094 -0.318 0.000 1.022 195 V CA -0.978 61.165 62.300 -0.261 0.000 0.850 195 V CB 1.571 33.145 31.823 -0.416 0.000 0.992 195 V HN 0.676 nan 8.190 nan 0.000 0.426 196 D N 3.923 124.126 120.400 -0.328 0.000 2.264 196 D HA 0.456 5.096 4.640 -0.001 0.000 0.250 196 D C -0.855 175.154 176.300 -0.485 0.000 1.113 196 D CA 0.245 54.075 54.000 -0.284 0.000 0.871 196 D CB 1.357 42.061 40.800 -0.160 0.000 1.167 196 D HN 0.413 nan 8.370 nan 0.000 0.447 197 Y N 0.411 120.489 120.300 -0.372 0.000 2.485 197 Y HA 0.431 4.980 4.550 -0.001 0.000 0.345 197 Y C 0.605 176.270 175.900 -0.392 0.000 0.998 197 Y CA -1.007 56.837 58.100 -0.427 0.000 1.059 197 Y CB 2.094 40.182 38.460 -0.619 0.000 1.234 197 Y HN 0.094 nan 8.280 nan 0.000 0.461 198 R N 3.134 123.616 120.500 -0.031 0.000 2.467 198 R HA 0.484 4.823 4.340 -0.001 0.000 0.299 198 R C -2.190 174.164 176.300 0.090 0.000 1.120 198 R CA -0.814 55.302 56.100 0.027 0.000 0.940 198 R CB 0.767 31.093 30.300 0.043 0.000 1.161 198 R HN 0.680 nan 8.270 nan 0.000 0.506 199 L N 3.733 125.042 121.223 0.143 0.000 2.272 199 L HA 0.455 4.795 4.340 -0.001 0.000 0.289 199 L C -0.927 176.066 176.870 0.204 0.000 1.032 199 L CA 0.158 55.095 54.840 0.162 0.000 0.810 199 L CB 1.434 43.593 42.059 0.167 0.000 1.205 199 L HN 0.612 nan 8.230 nan 0.000 0.422 200 E N 3.437 123.744 120.200 0.177 0.000 2.248 200 E HA 0.400 4.750 4.350 -0.001 0.000 0.267 200 E C -1.147 175.530 176.600 0.128 0.000 0.877 200 E CA -1.059 55.436 56.400 0.159 0.000 0.759 200 E CB 2.095 31.877 29.700 0.137 0.000 1.182 200 E HN 0.430 nan 8.360 nan 0.000 0.418 201 R N 3.505 124.066 120.500 0.101 0.000 2.316 201 R HA 0.121 4.461 4.340 -0.001 0.000 0.314 201 R C 0.253 176.561 176.300 0.015 0.000 1.069 201 R CA 0.111 56.236 56.100 0.042 0.000 0.959 201 R CB 0.208 30.525 30.300 0.029 0.000 0.987 201 R HN 0.540 nan 8.270 nan 0.000 0.446 202 I N 2.634 123.200 120.570 -0.007 0.000 2.927 202 I HA 0.188 4.357 4.170 -0.001 0.000 0.268 202 I C 0.485 176.591 176.117 -0.019 0.000 1.153 202 I CA 0.826 62.120 61.300 -0.010 0.000 1.459 202 I CB -0.825 37.171 38.000 -0.007 0.000 1.149 202 I HN 0.639 nan 8.210 nan 0.000 0.443 203 K N 1.257 121.633 120.400 -0.040 0.000 2.568 203 K HA 0.365 4.684 4.320 -0.001 0.000 0.273 203 K C -1.530 175.028 176.600 -0.070 0.000 0.951 203 K CA -0.440 55.838 56.287 -0.016 0.000 0.854 203 K CB 2.424 34.960 32.500 0.061 0.000 1.424 203 K HN 0.024 nan 8.250 nan 0.000 0.427 204 E N 1.262 121.440 120.200 -0.035 0.000 2.356 204 E HA 0.768 5.117 4.350 -0.001 0.000 0.275 204 E C -1.912 174.708 176.600 0.033 0.000 0.904 204 E CA -0.971 55.389 56.400 -0.065 0.000 0.757 204 E CB 2.131 31.744 29.700 -0.144 0.000 1.232 204 E HN 0.623 nan 8.360 nan 0.000 0.442 205 A N 2.176 125.045 122.820 0.082 0.000 2.475 205 A HA 0.686 5.006 4.320 -0.001 0.000 0.301 205 A C -1.035 176.558 177.584 0.015 0.000 1.059 205 A CA -0.516 51.548 52.037 0.045 0.000 0.710 205 A CB 0.817 19.833 19.000 0.028 0.000 1.288 205 A HN 0.709 nan 8.150 nan 0.000 0.408 206 D N 0.985 121.378 120.400 -0.012 0.000 2.718 206 D HA -0.132 4.508 4.640 -0.001 0.000 0.242 206 D C -0.178 176.107 176.300 -0.026 0.000 1.123 206 D CA 1.764 55.755 54.000 -0.016 0.000 0.690 206 D CB -1.202 39.594 40.800 -0.007 0.000 1.059 206 D HN 0.871 nan 8.370 nan 0.000 0.429 207 K N -0.442 119.934 120.400 -0.040 0.000 3.125 207 K HA -0.260 4.060 4.320 -0.001 0.000 0.268 207 K C 0.230 176.786 176.600 -0.073 0.000 1.078 207 K CA 1.033 57.287 56.287 -0.055 0.000 0.775 207 K CB -1.171 31.298 32.500 -0.052 0.000 1.253 207 K HN 0.586 nan 8.250 nan 0.000 0.486 208 E N -2.738 117.404 120.200 -0.097 0.000 3.070 208 E HA -0.266 4.083 4.350 -0.001 0.000 0.285 208 E C 0.776 177.285 176.600 -0.152 0.000 0.972 208 E CA 1.141 57.431 56.400 -0.182 0.000 0.915 208 E CB -1.652 27.956 29.700 -0.152 0.000 1.466 208 E HN 0.736 nan 8.360 nan 0.000 0.432 209 T N -2.548 111.970 114.554 -0.060 0.000 3.067 209 T HA -0.018 4.332 4.350 -0.001 0.000 0.261 209 T C 0.311 175.030 174.700 0.031 0.000 1.110 209 T CA 0.630 62.732 62.100 0.003 0.000 1.113 209 T CB 0.014 68.902 68.868 0.033 0.000 0.917 209 T HN 0.356 nan 8.240 nan 0.000 0.499 210 Y N 0.846 121.055 120.300 -0.152 0.000 2.391 210 Y HA 0.595 5.144 4.550 -0.001 0.000 0.341 210 Y C -1.699 174.028 175.900 -0.289 0.000 0.965 210 Y CA -1.364 56.633 58.100 -0.172 0.000 1.067 210 Y CB 1.926 40.319 38.460 -0.112 0.000 1.199 210 Y HN -0.085 nan 8.280 nan 0.000 0.450 211 V N 6.097 125.404 119.914 -1.013 0.000 2.686 211 V HA 0.311 4.430 4.120 -0.001 0.000 0.306 211 V C -0.996 174.565 176.094 -0.888 0.000 1.065 211 V CA -0.990 60.765 62.300 -0.908 0.000 0.894 211 V CB 1.848 32.971 31.823 -1.166 0.000 1.004 211 V HN 0.792 nan 8.190 nan 0.000 0.424 212 E N 3.813 123.670 120.200 -0.572 0.000 2.151 212 E HA 0.555 4.905 4.350 -0.001 0.000 0.275 212 E C -1.037 175.454 176.600 -0.182 0.000 0.936 212 E CA -0.492 55.707 56.400 -0.335 0.000 0.777 212 E CB 1.467 31.078 29.700 -0.149 0.000 1.108 212 E HN 0.709 nan 8.360 nan 0.000 0.401 213 Q N 2.400 122.122 119.800 -0.129 0.000 2.377 213 Q HA 0.330 4.670 4.340 -0.001 0.000 0.271 213 Q C -1.410 174.614 176.000 0.040 0.000 1.077 213 Q CA -0.928 54.859 55.803 -0.027 0.000 0.820 213 Q CB 2.338 31.063 28.738 -0.022 0.000 1.347 213 Q HN 0.563 nan 8.270 nan 0.000 0.444 214 H N 0.472 119.531 119.070 -0.018 0.000 2.637 214 H HA 0.461 5.017 4.556 -0.001 0.000 0.363 214 H C -1.677 173.655 175.328 0.007 0.000 1.131 214 H CA -0.459 55.577 56.048 -0.020 0.000 1.183 214 H CB 1.772 31.525 29.762 -0.015 0.000 1.637 214 H HN 0.605 nan 8.280 nan 0.000 0.531 215 E N 4.063 123.933 120.200 -0.550 0.000 2.292 215 E HA 0.472 4.822 4.350 -0.001 0.000 0.272 215 E C -1.794 174.601 176.600 -0.341 0.000 0.881 215 E CA -1.049 55.188 56.400 -0.273 0.000 0.754 215 E CB 2.379 32.006 29.700 -0.121 0.000 1.201 215 E HN 0.382 nan 8.360 nan 0.000 0.425 216 V N 2.976 122.831 119.914 -0.098 0.000 2.555 216 V HA 0.921 5.041 4.120 -0.001 0.000 0.302 216 V C -1.256 174.800 176.094 -0.065 0.000 1.038 216 V CA -0.081 62.191 62.300 -0.047 0.000 0.887 216 V CB 1.263 33.111 31.823 0.042 0.000 0.991 216 V HN 0.787 nan 8.190 nan 0.000 0.434 217 A N 5.564 128.320 122.820 -0.108 0.000 2.455 217 A HA 0.863 5.183 4.320 -0.001 0.000 0.300 217 A C -1.548 175.894 177.584 -0.237 0.000 1.040 217 A CA -0.510 51.357 52.037 -0.283 0.000 0.697 217 A CB 2.179 20.967 19.000 -0.353 0.000 1.265 217 A HN 1.088 nan 8.150 nan 0.000 0.407 218 V N 1.668 121.403 119.914 -0.298 0.000 2.524 218 V HA 0.646 4.765 4.120 -0.001 0.000 0.297 218 V C 0.405 176.355 176.094 -0.240 0.000 1.035 218 V CA -0.362 61.820 62.300 -0.197 0.000 0.867 218 V CB 1.463 33.214 31.823 -0.119 0.000 1.004 218 V HN 1.388 nan 8.190 nan 0.000 0.426 219 A N 6.050 128.710 122.820 -0.266 0.000 2.363 219 A HA 0.921 5.240 4.320 -0.001 0.000 0.270 219 A C 0.168 177.658 177.584 -0.157 0.000 1.121 219 A CA -0.295 51.590 52.037 -0.254 0.000 0.800 219 A CB 0.511 19.176 19.000 -0.558 0.000 1.052 219 A HN 1.050 nan 8.150 nan 0.000 0.493 220 R N 0.936 121.397 120.500 -0.065 0.000 2.766 220 R HA 0.606 4.945 4.340 -0.001 0.000 0.270 220 R C -1.648 174.653 176.300 0.002 0.000 1.035 220 R CA -0.866 55.198 56.100 -0.060 0.000 0.911 220 R CB 0.732 31.036 30.300 0.007 0.000 1.243 220 R HN 0.520 nan 8.270 nan 0.000 0.460 221 Y N -0.373 120.036 120.300 0.183 0.000 2.458 221 Y HA 0.400 4.950 4.550 -0.001 0.000 0.322 221 Y C 0.576 176.571 175.900 0.158 0.000 1.259 221 Y CA -0.741 57.505 58.100 0.244 0.000 1.302 221 Y CB 1.326 39.875 38.460 0.149 0.000 1.314 221 Y HN 0.597 nan 8.280 nan 0.000 0.509 222 C N 2.415 121.912 119.300 0.328 0.000 2.629 222 C HA 0.097 4.556 4.460 -0.001 0.000 0.410 222 C C 0.653 175.690 174.990 0.077 0.000 1.339 222 C CA -0.499 58.529 59.018 0.017 0.000 1.810 222 C CB -1.074 26.614 27.740 -0.087 0.000 2.549 222 C HN 0.764 nan 8.230 nan 0.000 0.589 223 D N 4.458 124.876 120.400 0.031 0.000 2.342 223 D HA 0.145 4.785 4.640 -0.001 0.000 0.221 223 D C 0.628 176.932 176.300 0.006 0.000 1.101 223 D CA 0.272 54.294 54.000 0.036 0.000 0.837 223 D CB 0.096 40.919 40.800 0.038 0.000 0.938 223 D HN 0.623 nan 8.370 nan 0.000 0.508 224 L N 1.857 123.074 121.223 -0.010 0.000 2.461 224 L HA 0.155 4.495 4.340 -0.001 0.000 0.272 224 L C -1.620 175.245 176.870 -0.008 0.000 1.197 224 L CA -1.387 53.444 54.840 -0.015 0.000 0.836 224 L CB -0.298 41.745 42.059 -0.027 0.000 1.105 224 L HN -0.210 nan 8.230 nan 0.000 0.477 225 P HA 0.087 nan 4.420 nan 0.000 0.269 225 P C -0.837 176.457 177.300 -0.009 0.000 1.215 225 P CA -0.305 62.789 63.100 -0.009 0.000 0.780 225 P CB 0.872 32.567 31.700 -0.008 0.000 0.898 226 S N 0.327 116.020 115.700 -0.011 0.000 2.503 226 S HA 0.300 4.769 4.470 -0.001 0.000 0.301 226 S C 0.607 175.201 174.600 -0.010 0.000 1.087 226 S CA -0.760 57.434 58.200 -0.010 0.000 1.042 226 S CB 0.812 64.004 63.200 -0.013 0.000 1.043 226 S HN 0.265 nan 8.310 nan 0.000 0.489 227 K N 2.558 122.953 120.400 -0.008 0.000 2.356 227 K HA 0.263 4.582 4.320 -0.001 0.000 0.195 227 K C 0.373 176.968 176.600 -0.008 0.000 1.037 227 K CA 0.217 56.500 56.287 -0.007 0.000 1.014 227 K CB 0.019 32.515 32.500 -0.006 0.000 0.815 227 K HN 0.536 nan 8.250 nan 0.000 0.507 228 L N 0.000 121.218 121.223 -0.008 0.000 2.949 228 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 228 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 228 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 228 L HN 0.000 nan 8.230 nan 0.000 0.502