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 3a6d_1_D DATA FIRST_RESID 3 DATA SEQUENCE KSVFVGELTW KEYEARVAAG DCVLMLPVGA LEQHGHHMCM NVDVLLPTAV DATA SEQUENCE CKRVAERIGA LVMPGLQYGY KSQQKSGGGN HFPGTTSLDG ATLTGTVQDI DATA SEQUENCE IRELARHGAR RLVLMNGHYE NSMFIVEGID LALRELRYAG IQDFKVVVLS DATA SEQUENCE YWDFVKDPAV IQQLYPEGFL GWDIEHGGVF ETSLMLALYP DLVDLDRVVD DATA SEQUENCE HPPATFPPYD VFPVDPARTP APGTLSSAKT ASREKGELIL EVCVQGIADA DATA SEQUENCE IREEFPP 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.614 176.600 0.023 0.000 0.988 3 K CA 0.000 56.294 56.287 0.013 0.000 0.838 3 K CB 0.000 32.502 32.500 0.004 0.000 1.064 4 S N 0.308 116.039 115.700 0.050 0.000 2.569 4 S HA 0.082 4.497 4.470 -0.092 0.000 0.274 4 S C 1.054 175.677 174.600 0.038 0.000 1.353 4 S CA -0.015 58.238 58.200 0.089 0.000 1.023 4 S CB 0.630 63.923 63.200 0.155 0.000 0.876 4 S HN 0.489 nan 8.310 nan 0.000 0.540 5 V N 1.453 121.346 119.914 -0.035 0.000 3.660 5 V HA 0.465 4.529 4.120 -0.092 0.000 0.276 5 V C 0.061 176.007 176.094 -0.247 0.000 1.317 5 V CA -0.099 62.092 62.300 -0.182 0.000 1.097 5 V CB -0.966 30.667 31.823 -0.316 0.000 0.863 5 V HN 0.625 nan 8.190 nan 0.000 0.438 6 F N 0.439 120.403 119.950 0.024 0.000 2.424 6 F HA 0.473 4.943 4.527 -0.094 0.000 0.356 6 F C 1.542 177.362 175.800 0.034 0.000 1.110 6 F CA -0.105 57.910 58.000 0.025 0.000 1.161 6 F CB 1.582 40.590 39.000 0.014 0.000 1.115 6 F HN -0.203 nan 8.300 nan 0.000 0.507 7 V N 3.468 123.496 119.914 0.191 0.000 2.380 7 V HA -0.302 3.762 4.120 -0.092 0.000 0.251 7 V C 2.353 178.495 176.094 0.081 0.000 1.063 7 V CA 2.395 64.767 62.300 0.120 0.000 1.055 7 V CB -1.139 30.711 31.823 0.046 0.000 0.657 7 V HN 1.073 nan 8.190 nan 0.000 0.455 8 G N -0.667 108.197 108.800 0.107 0.000 2.448 8 G HA2 -0.207 3.697 3.960 -0.092 0.000 0.219 8 G HA3 -0.207 3.697 3.960 -0.092 0.000 0.219 8 G C 1.288 176.222 174.900 0.057 0.000 1.127 8 G CA 0.654 45.788 45.100 0.056 0.000 0.766 8 G HN 0.624 nan 8.290 nan 0.000 0.552 9 E N -0.490 119.770 120.200 0.101 0.000 2.463 9 E HA 0.269 4.564 4.350 -0.092 0.000 0.193 9 E C 0.270 176.916 176.600 0.077 0.000 1.041 9 E CA -0.346 56.102 56.400 0.080 0.000 0.879 9 E CB 0.349 30.111 29.700 0.104 0.000 0.997 9 E HN 0.329 nan 8.360 nan 0.000 0.478 10 L N 0.877 122.149 121.223 0.083 0.000 2.358 10 L HA 0.321 4.606 4.340 -0.092 0.000 0.268 10 L C 0.818 177.729 176.870 0.069 0.000 1.032 10 L CA -0.847 54.040 54.840 0.078 0.000 0.805 10 L CB 1.450 43.578 42.059 0.116 0.000 1.253 10 L HN -0.003 nan 8.230 nan 0.000 0.452 11 T N -3.493 111.089 114.554 0.047 0.000 2.874 11 T HA 0.088 4.383 4.350 -0.092 0.000 0.281 11 T C 1.132 175.884 174.700 0.088 0.000 0.994 11 T CA -0.708 61.416 62.100 0.039 0.000 1.015 11 T CB 0.993 69.823 68.868 -0.063 0.000 1.028 11 T HN 0.806 nan 8.240 nan 0.000 0.523 12 W N 0.776 122.091 121.300 0.026 0.000 2.425 12 W HA 0.031 4.669 4.660 -0.037 0.000 0.277 12 W C 1.058 177.622 176.519 0.076 0.000 1.231 12 W CA 0.359 57.730 57.345 0.045 0.000 1.248 12 W CB -0.724 28.737 29.460 0.002 0.000 1.117 12 W HN 0.478 nan 8.180 nan 0.000 0.568 13 K N 1.400 121.397 120.400 -0.672 0.000 2.057 13 K HA -0.119 4.146 4.320 -0.092 0.000 0.206 13 K C 1.858 178.308 176.600 -0.251 0.000 1.050 13 K CA 1.675 57.549 56.287 -0.689 0.000 0.935 13 K CB -0.409 31.636 32.500 -0.759 0.000 0.715 13 K HN 0.339 nan 8.250 nan 0.000 0.439 14 E N -0.474 119.642 120.200 -0.139 0.000 2.072 14 E HA -0.194 4.101 4.350 -0.092 0.000 0.191 14 E C 1.930 178.537 176.600 0.011 0.000 0.985 14 E CA 0.987 57.354 56.400 -0.054 0.000 0.801 14 E CB -0.236 29.452 29.700 -0.019 0.000 0.750 14 E HN 0.260 nan 8.360 nan 0.000 0.452 15 Y N 1.946 122.226 120.300 -0.033 0.000 2.145 15 Y HA -0.240 4.265 4.550 -0.075 0.000 0.286 15 Y C 2.232 178.131 175.900 -0.001 0.000 1.145 15 Y CA 1.978 60.077 58.100 -0.002 0.000 1.148 15 Y CB -0.102 38.374 38.460 0.026 0.000 0.981 15 Y HN -0.015 nan 8.280 nan 0.000 0.507 16 E N 0.000 120.204 120.200 0.006 0.000 2.085 16 E HA -0.266 4.029 4.350 -0.092 0.000 0.194 16 E C 2.271 178.796 176.600 -0.126 0.000 0.994 16 E CA 1.258 57.629 56.400 -0.049 0.000 0.801 16 E CB -0.355 29.412 29.700 0.110 0.000 0.743 16 E HN 0.579 nan 8.360 nan 0.000 0.453 17 A N 1.327 124.080 122.820 -0.112 0.000 1.902 17 A HA -0.174 4.091 4.320 -0.092 0.000 0.217 17 A C 2.155 179.664 177.584 -0.124 0.000 1.181 17 A CA 1.236 53.211 52.037 -0.105 0.000 0.623 17 A CB -0.414 18.530 19.000 -0.094 0.000 0.818 17 A HN 0.122 nan 8.150 nan 0.000 0.443 18 R N -0.403 120.004 120.500 -0.155 0.000 2.081 18 R HA -0.078 4.207 4.340 -0.092 0.000 0.235 18 R C 2.083 178.259 176.300 -0.206 0.000 1.131 18 R CA 1.471 57.473 56.100 -0.163 0.000 0.960 18 R CB -1.262 28.946 30.300 -0.153 0.000 0.856 18 R HN 0.441 nan 8.270 nan 0.000 0.436 19 V N 1.110 120.839 119.914 -0.309 0.000 2.548 19 V HA -0.128 3.937 4.120 -0.092 0.000 0.249 19 V C 2.425 178.425 176.094 -0.156 0.000 1.055 19 V CA 1.539 63.676 62.300 -0.271 0.000 1.065 19 V CB -0.762 30.846 31.823 -0.359 0.000 0.681 19 V HN 0.280 nan 8.190 nan 0.000 0.462 20 A N 0.151 122.894 122.820 -0.129 0.000 2.070 20 A HA -0.039 4.226 4.320 -0.092 0.000 0.220 20 A C 2.404 179.945 177.584 -0.071 0.000 1.159 20 A CA 1.603 53.594 52.037 -0.077 0.000 0.656 20 A CB -0.555 18.409 19.000 -0.060 0.000 0.800 20 A HN 0.553 nan 8.150 nan 0.000 0.453 21 A N -1.566 121.202 122.820 -0.086 0.000 1.940 21 A HA 0.228 4.493 4.320 -0.092 0.000 0.219 21 A C 2.255 179.799 177.584 -0.066 0.000 1.176 21 A CA 2.025 54.018 52.037 -0.072 0.000 0.631 21 A CB -0.845 18.108 19.000 -0.079 0.000 0.814 21 A HN 1.846 nan 8.150 nan 0.000 0.446 22 G N -0.943 107.809 108.800 -0.080 0.000 2.259 22 G HA2 -0.238 3.667 3.960 -0.092 0.000 0.217 22 G HA3 -0.238 3.667 3.960 -0.092 0.000 0.217 22 G C 0.205 175.052 174.900 -0.088 0.000 1.001 22 G CA 0.904 45.960 45.100 -0.073 0.000 0.627 22 G HN 1.044 nan 8.290 nan 0.000 0.501 23 D N -0.306 120.036 120.400 -0.097 0.000 2.673 23 D HA 0.374 4.959 4.640 -0.092 0.000 0.278 23 D C 0.588 176.800 176.300 -0.148 0.000 1.393 23 D CA 0.032 53.966 54.000 -0.111 0.000 0.805 23 D CB -0.749 40.011 40.800 -0.066 0.000 1.110 23 D HN 0.437 nan 8.370 nan 0.000 0.476 24 C N 1.004 120.205 119.300 -0.165 0.000 2.634 24 C HA 0.408 4.813 4.460 -0.092 0.000 0.418 24 C C 0.338 175.183 174.990 -0.242 0.000 1.373 24 C CA -0.082 58.831 59.018 -0.175 0.000 1.756 24 C CB -0.404 27.231 27.740 -0.175 0.000 2.589 24 C HN 0.243 nan 8.230 nan 0.000 0.602 25 V N 8.335 128.121 119.914 -0.212 0.000 2.398 25 V HA 0.431 4.496 4.120 -0.092 0.000 0.286 25 V C 0.155 176.158 176.094 -0.150 0.000 1.026 25 V CA -0.278 61.858 62.300 -0.273 0.000 0.868 25 V CB 1.399 33.106 31.823 -0.193 0.000 0.982 25 V HN 0.738 nan 8.190 nan 0.000 0.443 26 L N 5.613 126.754 121.223 -0.138 0.000 2.331 26 L HA 0.679 4.964 4.340 -0.092 0.000 0.275 26 L C -0.348 176.521 176.870 -0.000 0.000 1.022 26 L CA -0.474 54.353 54.840 -0.021 0.000 0.812 26 L CB 1.863 43.953 42.059 0.052 0.000 1.257 26 L HN 0.488 nan 8.230 nan 0.000 0.435 27 M N 4.097 123.708 119.600 0.019 0.000 2.395 27 M HA 0.451 4.876 4.480 -0.092 0.000 0.307 27 M C -1.416 174.913 176.300 0.048 0.000 1.091 27 M CA -0.634 54.682 55.300 0.026 0.000 0.919 27 M CB 2.811 35.404 32.600 -0.011 0.000 1.662 27 M HN 0.279 nan 8.290 nan 0.000 0.440 28 L N 5.539 126.799 121.223 0.062 0.000 2.372 28 L HA 0.658 4.943 4.340 -0.092 0.000 0.273 28 L C -2.742 174.169 176.870 0.069 0.000 0.989 28 L CA -1.481 53.404 54.840 0.074 0.000 0.841 28 L CB 1.639 43.748 42.059 0.085 0.000 1.225 28 L HN 0.299 nan 8.230 nan 0.000 0.414 29 P HA 0.285 nan 4.420 nan 0.000 0.281 29 P C -1.281 176.068 177.300 0.082 0.000 1.252 29 P CA -0.187 62.953 63.100 0.068 0.000 0.778 29 P CB 1.287 33.028 31.700 0.068 0.000 0.895 30 V N 3.563 123.535 119.914 0.098 0.000 2.376 30 V HA 0.639 4.703 4.120 -0.092 0.000 0.287 30 V C 0.747 176.936 176.094 0.159 0.000 1.015 30 V CA -0.106 62.267 62.300 0.121 0.000 0.834 30 V CB 1.125 33.027 31.823 0.131 0.000 1.001 30 V HN 0.770 nan 8.190 nan 0.000 0.428 31 G N 2.961 111.840 108.800 0.132 0.000 3.247 31 G HA2 0.982 4.887 3.960 -0.092 0.000 0.163 31 G HA3 0.982 4.887 3.960 -0.092 0.000 0.163 31 G C -0.451 174.498 174.900 0.081 0.000 1.206 31 G CA -0.097 45.090 45.100 0.144 0.000 0.918 31 G HN 1.296 nan 8.290 nan 0.000 0.625 32 A N -2.048 120.751 122.820 -0.036 0.000 2.522 32 A HA 0.538 4.803 4.320 -0.092 0.000 0.291 32 A C -2.274 175.211 177.584 -0.164 0.000 1.039 32 A CA -0.465 51.472 52.037 -0.167 0.000 0.643 32 A CB 0.965 19.649 19.000 -0.527 0.000 1.310 32 A HN 1.496 nan 8.150 nan 0.000 0.436 33 L N 1.078 122.201 121.223 -0.167 0.000 2.295 33 L HA 0.783 5.067 4.340 -0.092 0.000 0.281 33 L C -0.192 176.667 176.870 -0.018 0.000 1.018 33 L CA 0.293 55.066 54.840 -0.112 0.000 0.841 33 L CB 0.730 42.699 42.059 -0.150 0.000 1.218 33 L HN 0.786 nan 8.230 nan 0.000 0.424 34 E N 2.301 122.541 120.200 0.066 0.000 2.356 34 E HA 0.370 4.664 4.350 -0.092 0.000 0.275 34 E C -1.308 175.416 176.600 0.205 0.000 0.904 34 E CA -0.871 55.588 56.400 0.099 0.000 0.757 34 E CB 1.586 31.328 29.700 0.070 0.000 1.232 34 E HN 0.641 nan 8.360 nan 0.000 0.442 35 Q N 1.783 121.626 119.800 0.071 0.000 2.361 35 Q HA 0.113 4.397 4.340 -0.092 0.000 0.276 35 Q C -0.962 175.041 176.000 0.006 0.000 1.022 35 Q CA 0.776 56.607 55.803 0.046 0.000 0.898 35 Q CB 0.453 29.133 28.738 -0.096 0.000 1.246 35 Q HN 0.504 nan 8.270 nan 0.000 0.410 36 H N 1.678 120.726 119.070 -0.037 0.000 2.779 36 H HA 0.492 4.993 4.556 -0.092 0.000 0.230 36 H C 0.178 175.415 175.328 -0.152 0.000 1.365 36 H CA 0.407 56.365 56.048 -0.150 0.000 1.086 36 H CB 0.667 30.329 29.762 -0.167 0.000 2.038 36 H HN 1.110 nan 8.280 nan 0.000 0.558 37 G N -0.374 108.432 108.800 0.009 0.000 2.681 37 G HA2 -0.284 3.620 3.960 -0.092 0.000 0.220 37 G HA3 -0.284 3.620 3.960 -0.092 0.000 0.220 37 G C 0.382 175.442 174.900 0.267 0.000 1.353 37 G CA -0.020 45.153 45.100 0.121 0.000 0.872 37 G HN 0.648 nan 8.290 nan 0.000 0.557 38 H N 0.178 119.357 119.070 0.181 0.000 2.544 38 H HA 0.034 4.534 4.556 -0.092 0.000 0.269 38 H C 2.009 177.420 175.328 0.138 0.000 0.970 38 H CA 0.873 57.006 56.048 0.142 0.000 1.219 38 H CB 0.198 30.046 29.762 0.143 0.000 1.421 38 H HN 0.660 nan 8.280 nan 0.000 0.555 39 H N -0.741 118.422 119.070 0.154 0.000 2.586 39 H HA 0.250 4.751 4.556 -0.092 0.000 0.273 39 H C 0.330 175.699 175.328 0.068 0.000 0.997 39 H CA -0.135 55.968 56.048 0.091 0.000 1.177 39 H CB 0.383 30.180 29.762 0.060 0.000 1.471 39 H HN 0.218 nan 8.280 nan 0.000 0.538 40 M N 1.542 120.884 119.600 -0.430 0.000 2.593 40 M HA 0.408 4.833 4.480 -0.092 0.000 0.290 40 M C -0.416 175.799 176.300 -0.143 0.000 1.244 40 M CA -0.779 54.326 55.300 -0.326 0.000 0.857 40 M CB 2.463 34.752 32.600 -0.518 0.000 1.738 40 M HN 0.280 nan 8.290 nan 0.000 0.461 41 C N 1.209 120.439 119.300 -0.115 0.000 2.560 41 C HA 0.397 4.802 4.460 -0.092 0.000 0.334 41 C C 1.266 176.206 174.990 -0.085 0.000 1.404 41 C CA -0.538 58.432 59.018 -0.081 0.000 2.410 41 C CB -0.061 27.626 27.740 -0.089 0.000 2.268 41 C HN 1.017 nan 8.230 nan 0.000 0.673 42 M N 1.420 120.994 119.600 -0.044 0.000 2.502 42 M HA 0.056 4.481 4.480 -0.092 0.000 0.243 42 M C 1.424 177.688 176.300 -0.059 0.000 1.130 42 M CA 0.574 55.881 55.300 0.011 0.000 1.055 42 M CB -0.716 31.910 32.600 0.043 0.000 1.457 42 M HN 0.920 nan 8.290 nan 0.000 0.488 43 N N -0.140 118.481 118.700 -0.132 0.000 2.276 43 N HA 0.066 4.751 4.740 -0.092 0.000 0.212 43 N C 0.941 176.350 175.510 -0.168 0.000 1.127 43 N CA -0.288 52.673 53.050 -0.149 0.000 0.834 43 N CB 0.266 38.654 38.487 -0.165 0.000 1.014 43 N HN -0.007 nan 8.380 nan 0.000 0.491 44 V N 1.547 121.306 119.914 -0.259 0.000 2.278 44 V HA -0.290 3.774 4.120 -0.092 0.000 0.251 44 V C 1.579 177.647 176.094 -0.042 0.000 1.062 44 V CA 1.990 64.142 62.300 -0.246 0.000 1.038 44 V CB -0.478 30.986 31.823 -0.598 0.000 0.646 44 V HN 0.388 nan 8.190 nan 0.000 0.447 45 D N -0.626 119.801 120.400 0.045 0.000 2.351 45 D HA -0.085 4.500 4.640 -0.092 0.000 0.216 45 D C 1.845 178.231 176.300 0.143 0.000 0.968 45 D CA 0.826 54.962 54.000 0.226 0.000 0.899 45 D CB 0.032 41.022 40.800 0.317 0.000 0.907 45 D HN 0.387 nan 8.370 nan 0.000 0.514 46 V N 0.064 119.995 119.914 0.029 0.000 2.521 46 V HA -0.037 4.027 4.120 -0.092 0.000 0.239 46 V C 2.532 178.617 176.094 -0.015 0.000 1.053 46 V CA 0.361 62.660 62.300 -0.003 0.000 1.073 46 V CB -0.233 31.547 31.823 -0.070 0.000 0.746 46 V HN 0.126 nan 8.190 nan 0.000 0.476 47 L N -0.174 121.011 121.223 -0.063 0.000 1.990 47 L HA -0.246 4.039 4.340 -0.092 0.000 0.213 47 L C 2.480 179.375 176.870 0.042 0.000 1.072 47 L CA 1.819 56.616 54.840 -0.071 0.000 0.755 47 L CB -0.668 41.265 42.059 -0.210 0.000 0.889 47 L HN 0.310 nan 8.230 nan 0.000 0.432 48 L N -0.268 120.977 121.223 0.036 0.000 1.976 48 L HA -0.147 4.138 4.340 -0.092 0.000 0.209 48 L C -0.039 176.678 176.870 -0.255 0.000 1.071 48 L CA 1.473 56.281 54.840 -0.053 0.000 0.746 48 L CB -2.195 39.877 42.059 0.020 0.000 0.890 48 L HN 0.260 nan 8.230 nan 0.000 0.432 49 P HA -0.118 nan 4.420 nan 0.000 0.220 49 P C 1.456 178.694 177.300 -0.103 0.000 1.148 49 P CA 1.426 64.373 63.100 -0.255 0.000 0.803 49 P CB -0.105 31.574 31.700 -0.035 0.000 0.782 50 T N 0.229 114.775 114.554 -0.014 0.000 2.777 50 T HA -0.035 4.259 4.350 -0.092 0.000 0.266 50 T C 2.099 176.855 174.700 0.093 0.000 1.040 50 T CA 1.615 63.760 62.100 0.075 0.000 1.141 50 T CB -0.728 68.202 68.868 0.104 0.000 0.868 50 T HN 0.082 nan 8.240 nan 0.000 0.444 51 A N 0.961 123.821 122.820 0.066 0.000 1.933 51 A HA -0.032 4.233 4.320 -0.092 0.000 0.218 51 A C 2.556 180.124 177.584 -0.026 0.000 1.175 51 A CA 1.249 53.325 52.037 0.066 0.000 0.628 51 A CB -0.924 18.118 19.000 0.069 0.000 0.814 51 A HN 0.358 nan 8.150 nan 0.000 0.444 52 V N -1.053 118.797 119.914 -0.107 0.000 2.358 52 V HA -0.286 3.779 4.120 -0.092 0.000 0.246 52 V C 2.633 178.661 176.094 -0.110 0.000 1.047 52 V CA 1.898 64.116 62.300 -0.136 0.000 1.035 52 V CB -1.093 30.591 31.823 -0.231 0.000 0.658 52 V HN 0.703 nan 8.190 nan 0.000 0.452 53 C N -0.222 119.021 119.300 -0.095 0.000 2.413 53 C HA -0.186 4.218 4.460 -0.092 0.000 0.276 53 C C 2.827 177.734 174.990 -0.139 0.000 1.248 53 C CA 1.594 60.553 59.018 -0.098 0.000 1.742 53 C CB -0.876 26.826 27.740 -0.063 0.000 2.017 53 C HN 0.602 nan 8.230 nan 0.000 0.481 54 K N 0.554 120.878 120.400 -0.126 0.000 2.009 54 K HA -0.195 4.070 4.320 -0.092 0.000 0.210 54 K C 2.262 178.781 176.600 -0.135 0.000 1.049 54 K CA 1.618 57.786 56.287 -0.197 0.000 0.929 54 K CB -0.213 32.288 32.500 0.002 0.000 0.714 54 K HN 0.450 nan 8.250 nan 0.000 0.440 55 R N 0.021 120.472 120.500 -0.081 0.000 2.096 55 R HA -0.080 4.205 4.340 -0.092 0.000 0.235 55 R C 2.307 178.560 176.300 -0.079 0.000 1.127 55 R CA 1.272 57.331 56.100 -0.069 0.000 0.968 55 R CB -0.213 30.053 30.300 -0.057 0.000 0.861 55 R HN 0.074 nan 8.270 nan 0.000 0.440 56 V N 0.898 120.755 119.914 -0.094 0.000 2.358 56 V HA -0.207 3.858 4.120 -0.092 0.000 0.246 56 V C 2.418 178.459 176.094 -0.089 0.000 1.047 56 V CA 1.903 64.148 62.300 -0.092 0.000 1.035 56 V CB -0.656 31.102 31.823 -0.107 0.000 0.658 56 V HN 0.399 nan 8.190 nan 0.000 0.452 57 A N -0.255 122.496 122.820 -0.115 0.000 1.908 57 A HA -0.278 3.987 4.320 -0.092 0.000 0.218 57 A C 2.156 179.678 177.584 -0.105 0.000 1.181 57 A CA 2.065 54.028 52.037 -0.125 0.000 0.627 57 A CB -0.524 18.356 19.000 -0.200 0.000 0.818 57 A HN 0.626 nan 8.150 nan 0.000 0.445 58 E N -0.701 119.437 120.200 -0.103 0.000 2.110 58 E HA -0.190 4.105 4.350 -0.092 0.000 0.193 58 E C 2.351 178.919 176.600 -0.054 0.000 0.988 58 E CA 1.180 57.536 56.400 -0.074 0.000 0.804 58 E CB -0.143 29.520 29.700 -0.061 0.000 0.745 58 E HN 0.536 nan 8.360 nan 0.000 0.458 59 R N 0.375 120.843 120.500 -0.052 0.000 2.093 59 R HA -0.005 4.280 4.340 -0.092 0.000 0.224 59 R C 2.420 178.699 176.300 -0.035 0.000 1.101 59 R CA 1.174 57.251 56.100 -0.039 0.000 0.979 59 R CB -0.131 30.146 30.300 -0.037 0.000 0.877 59 R HN 0.333 nan 8.270 nan 0.000 0.441 60 I N -3.621 116.926 120.570 -0.039 0.000 3.956 60 I HA 0.390 4.504 4.170 -0.092 0.000 0.333 60 I C 0.515 176.612 176.117 -0.034 0.000 1.302 60 I CA 0.303 61.586 61.300 -0.029 0.000 1.122 60 I CB 0.749 38.738 38.000 -0.019 0.000 1.013 60 I HN 0.153 nan 8.210 nan 0.000 0.405 61 G N 2.060 110.833 108.800 -0.045 0.000 2.225 61 G HA2 -0.126 3.779 3.960 -0.092 0.000 0.264 61 G HA3 -0.126 3.779 3.960 -0.092 0.000 0.264 61 G C 0.164 175.030 174.900 -0.058 0.000 1.060 61 G CA 0.152 45.222 45.100 -0.049 0.000 0.833 61 G HN 0.931 nan 8.290 nan 0.000 0.498 62 A N -0.885 121.894 122.820 -0.067 0.000 2.261 62 A HA 0.958 5.223 4.320 -0.092 0.000 0.323 62 A C 0.180 177.714 177.584 -0.084 0.000 1.107 62 A CA -0.661 51.333 52.037 -0.072 0.000 0.883 62 A CB 1.086 20.048 19.000 -0.064 0.000 1.251 62 A HN 0.853 nan 8.150 nan 0.000 0.502 63 L N 0.144 121.329 121.223 -0.063 0.000 2.354 63 L HA 0.569 4.854 4.340 -0.092 0.000 0.269 63 L C -1.084 175.752 176.870 -0.056 0.000 1.005 63 L CA -0.960 53.851 54.840 -0.049 0.000 0.819 63 L CB 2.073 44.161 42.059 0.048 0.000 1.311 63 L HN 0.408 nan 8.230 nan 0.000 0.423 64 V N 3.072 122.918 119.914 -0.114 0.000 2.417 64 V HA 0.423 4.488 4.120 -0.092 0.000 0.291 64 V C 0.339 176.487 176.094 0.089 0.000 1.024 64 V CA -0.630 61.626 62.300 -0.073 0.000 0.861 64 V CB 1.635 33.288 31.823 -0.284 0.000 0.985 64 V HN 0.635 nan 8.190 nan 0.000 0.436 65 M N 4.759 124.423 119.600 0.107 0.000 2.227 65 M HA 0.423 4.848 4.480 -0.092 0.000 0.316 65 M C -2.381 174.006 176.300 0.145 0.000 1.144 65 M CA -2.254 53.119 55.300 0.121 0.000 1.121 65 M CB 0.314 32.972 32.600 0.097 0.000 1.440 65 M HN 0.278 nan 8.290 nan 0.000 0.473 66 P HA 0.088 nan 4.420 nan 0.000 0.265 66 P C -0.024 177.322 177.300 0.078 0.000 1.193 66 P CA 0.134 63.285 63.100 0.085 0.000 0.765 66 P CB 0.302 32.030 31.700 0.047 0.000 0.823 67 G N 2.909 111.750 108.800 0.067 0.000 2.507 67 G HA2 0.366 4.271 3.960 -0.092 0.000 0.271 67 G HA3 0.366 4.271 3.960 -0.092 0.000 0.271 67 G C -0.521 174.408 174.900 0.049 0.000 1.189 67 G CA -0.703 44.434 45.100 0.061 0.000 0.859 67 G HN 0.421 nan 8.290 nan 0.000 0.542 68 L N 1.858 123.119 121.223 0.063 0.000 2.361 68 L HA 0.113 4.398 4.340 -0.092 0.000 0.278 68 L C 1.325 178.215 176.870 0.034 0.000 1.113 68 L CA -0.546 54.339 54.840 0.075 0.000 0.849 68 L CB 1.279 43.399 42.059 0.101 0.000 1.155 68 L HN 0.562 nan 8.230 nan 0.000 0.452 69 Q N 2.642 122.438 119.800 -0.006 0.000 2.269 69 Q HA 0.026 4.311 4.340 -0.092 0.000 0.201 69 Q C -0.489 175.269 176.000 -0.403 0.000 0.946 69 Q CA 1.082 56.751 55.803 -0.223 0.000 0.877 69 Q CB 0.099 28.637 28.738 -0.334 0.000 0.963 69 Q HN 0.512 nan 8.270 nan 0.000 0.472 70 Y N -0.509 119.800 120.300 0.014 0.000 2.393 70 Y HA 0.627 5.121 4.550 -0.093 0.000 0.341 70 Y C 0.745 176.663 175.900 0.029 0.000 0.988 70 Y CA -0.766 57.336 58.100 0.002 0.000 1.078 70 Y CB 1.929 40.388 38.460 -0.002 0.000 1.203 70 Y HN -0.097 nan 8.280 nan 0.000 0.453 71 G N 0.533 109.420 108.800 0.145 0.000 3.175 71 G HA2 0.299 4.204 3.960 -0.092 0.000 0.255 71 G HA3 0.299 4.204 3.960 -0.092 0.000 0.255 71 G C -1.845 173.185 174.900 0.217 0.000 1.352 71 G CA -0.740 44.480 45.100 0.201 0.000 1.037 71 G HN 0.484 nan 8.290 nan 0.000 0.556 72 Y N 0.796 121.218 120.300 0.204 0.000 2.426 72 Y HA 0.318 4.812 4.550 -0.093 0.000 0.344 72 Y C 1.159 177.178 175.900 0.199 0.000 1.256 72 Y CA -0.058 58.088 58.100 0.077 0.000 1.451 72 Y CB 0.528 38.980 38.460 -0.013 0.000 1.342 72 Y HN 0.353 nan 8.280 nan 0.000 0.600 73 K N 2.516 122.267 120.400 -1.082 0.000 2.530 73 K HA 0.000 4.265 4.320 -0.092 0.000 0.280 73 K C 0.163 176.661 176.600 -0.171 0.000 1.004 73 K CA 0.337 56.249 56.287 -0.625 0.000 1.071 73 K CB 0.184 32.194 32.500 -0.815 0.000 0.876 73 K HN 0.582 nan 8.250 nan 0.000 0.487 74 S N 3.072 118.788 115.700 0.027 0.000 2.533 74 S HA -0.013 4.402 4.470 -0.092 0.000 0.282 74 S C -0.337 174.310 174.600 0.078 0.000 1.304 74 S CA -0.578 57.686 58.200 0.105 0.000 1.063 74 S CB 0.405 63.634 63.200 0.048 0.000 0.881 74 S HN 0.304 nan 8.310 nan 0.000 0.493 75 Q N 3.034 122.874 119.800 0.068 0.000 2.274 75 Q HA 0.216 4.501 4.340 -0.092 0.000 0.260 75 Q C 0.945 176.917 176.000 -0.047 0.000 0.974 75 Q CA -0.430 55.417 55.803 0.073 0.000 0.876 75 Q CB 1.423 30.232 28.738 0.117 0.000 1.297 75 Q HN 0.934 nan 8.270 nan 0.000 0.446 76 Q N 2.452 122.216 119.800 -0.060 0.000 2.096 76 Q HA -0.210 4.075 4.340 -0.092 0.000 0.208 76 Q C 0.656 176.429 176.000 -0.379 0.000 0.993 76 Q CA 1.931 57.657 55.803 -0.129 0.000 0.862 76 Q CB 0.260 28.906 28.738 -0.153 0.000 0.915 76 Q HN 0.439 nan 8.270 nan 0.000 0.416 77 K N -0.554 119.474 120.400 -0.621 0.000 2.486 77 K HA -0.018 4.246 4.320 -0.092 0.000 0.194 77 K C 1.395 177.733 176.600 -0.437 0.000 1.033 77 K CA 1.020 56.785 56.287 -0.871 0.000 1.004 77 K CB 0.353 32.368 32.500 -0.808 0.000 0.798 77 K HN 0.276 nan 8.250 nan 0.000 0.495 78 S N -2.515 112.982 115.700 -0.338 0.000 2.744 78 S HA 0.159 4.573 4.470 -0.092 0.000 0.265 78 S C 1.142 175.539 174.600 -0.338 0.000 1.065 78 S CA -0.111 57.858 58.200 -0.385 0.000 1.191 78 S CB 1.273 64.160 63.200 -0.522 0.000 1.150 78 S HN 0.202 nan 8.310 nan 0.000 0.646 79 G N -0.234 108.345 108.800 -0.367 0.000 4.162 79 G HA2 0.512 4.417 3.960 -0.092 0.000 0.252 79 G HA3 0.512 4.417 3.960 -0.092 0.000 0.252 79 G C 0.897 175.407 174.900 -0.650 0.000 1.064 79 G CA -0.011 44.632 45.100 -0.761 0.000 0.850 79 G HN 1.331 nan 8.290 nan 0.000 0.454 80 G N -0.616 108.033 108.800 -0.252 0.000 2.317 80 G HA2 0.355 4.260 3.960 -0.092 0.000 0.227 80 G HA3 0.355 4.260 3.960 -0.092 0.000 0.227 80 G C 1.029 176.039 174.900 0.184 0.000 1.042 80 G CA 0.936 45.992 45.100 -0.073 0.000 0.623 80 G HN 2.359 nan 8.290 nan 0.000 0.509 81 G N -0.871 107.998 108.800 0.114 0.000 2.528 81 G HA2 0.221 4.125 3.960 -0.092 0.000 0.681 81 G HA3 0.221 4.125 3.960 -0.092 0.000 0.681 81 G C -0.164 174.900 174.900 0.274 0.000 1.340 81 G CA 0.550 45.842 45.100 0.319 0.000 0.855 81 G HN 0.840 nan 8.290 nan 0.000 0.649 82 N N 0.295 119.154 118.700 0.265 0.000 2.434 82 N HA -0.067 4.618 4.740 -0.092 0.000 0.196 82 N C 1.564 177.187 175.510 0.189 0.000 1.183 82 N CA 0.711 53.859 53.050 0.163 0.000 0.849 82 N CB -0.072 38.464 38.487 0.082 0.000 0.992 82 N HN 0.752 nan 8.380 nan 0.000 0.460 83 H N -1.760 117.402 119.070 0.152 0.000 2.551 83 H HA 0.073 4.574 4.556 -0.092 0.000 0.266 83 H C 0.071 175.422 175.328 0.039 0.000 0.964 83 H CA -0.369 55.716 56.048 0.062 0.000 1.180 83 H CB -0.610 29.148 29.762 -0.007 0.000 1.408 83 H HN -0.037 nan 8.280 nan 0.000 0.563 84 F N 3.046 122.740 119.950 -0.426 0.000 2.506 84 F HA 0.273 4.745 4.527 -0.092 0.000 0.351 84 F C -1.573 174.176 175.800 -0.085 0.000 1.136 84 F CA -1.870 55.973 58.000 -0.262 0.000 1.298 84 F CB 0.331 39.192 39.000 -0.233 0.000 1.145 84 F HN 0.047 nan 8.300 nan 0.000 0.593 85 P HA 0.292 nan 4.420 nan 0.000 0.274 85 P C 0.604 177.975 177.300 0.119 0.000 1.246 85 P CA 0.627 63.784 63.100 0.094 0.000 0.795 85 P CB 0.889 32.631 31.700 0.070 0.000 1.006 86 G N 0.254 109.105 108.800 0.085 0.000 2.900 86 G HA2 -0.261 3.644 3.960 -0.092 0.000 0.223 86 G HA3 -0.261 3.644 3.960 -0.092 0.000 0.223 86 G C 0.325 175.274 174.900 0.080 0.000 1.293 86 G CA 0.377 45.525 45.100 0.080 0.000 0.792 86 G HN 0.665 nan 8.290 nan 0.000 0.527 87 T N 2.825 117.430 114.554 0.085 0.000 2.831 87 T HA 0.447 4.742 4.350 -0.092 0.000 0.291 87 T C 0.114 174.856 174.700 0.071 0.000 0.981 87 T CA 1.356 63.495 62.100 0.066 0.000 1.174 87 T CB 0.695 69.597 68.868 0.055 0.000 0.929 87 T HN 0.479 nan 8.240 nan 0.000 0.532 88 T N 4.198 118.808 114.554 0.094 0.000 2.864 88 T HA 0.429 4.724 4.350 -0.092 0.000 0.310 88 T C -0.132 174.651 174.700 0.139 0.000 1.040 88 T CA -0.677 61.499 62.100 0.127 0.000 0.977 88 T CB 0.855 69.863 68.868 0.232 0.000 0.976 88 T HN 0.466 nan 8.240 nan 0.000 0.459 89 S N 2.962 118.687 115.700 0.041 0.000 2.578 89 S HA 0.687 5.102 4.470 -0.092 0.000 0.301 89 S C -0.070 174.507 174.600 -0.037 0.000 1.091 89 S CA -0.916 57.284 58.200 -0.001 0.000 1.032 89 S CB 1.067 64.211 63.200 -0.093 0.000 1.064 89 S HN 0.482 nan 8.310 nan 0.000 0.508 90 L N 1.392 122.603 121.223 -0.020 0.000 2.375 90 L HA 0.498 4.782 4.340 -0.092 0.000 0.268 90 L C -0.143 176.701 176.870 -0.043 0.000 1.058 90 L CA -1.064 53.759 54.840 -0.028 0.000 0.803 90 L CB 0.634 42.705 42.059 0.020 0.000 1.212 90 L HN 0.473 nan 8.230 nan 0.000 0.451 91 D N 0.620 121.003 120.400 -0.029 0.000 2.339 91 D HA 0.121 4.706 4.640 -0.092 0.000 0.245 91 D C 0.987 177.269 176.300 -0.030 0.000 1.115 91 D CA 0.238 54.236 54.000 -0.002 0.000 0.917 91 D CB 1.660 42.458 40.800 -0.004 0.000 1.192 91 D HN 0.689 nan 8.370 nan 0.000 0.428 92 G N 1.017 109.739 108.800 -0.129 0.000 2.469 92 G HA2 -0.266 3.638 3.960 -0.092 0.000 0.219 92 G HA3 -0.266 3.638 3.960 -0.092 0.000 0.219 92 G C 1.398 176.240 174.900 -0.096 0.000 1.150 92 G CA 1.194 45.947 45.100 -0.579 0.000 0.763 92 G HN 0.540 nan 8.290 nan 0.000 0.561 93 A N 0.149 122.972 122.820 0.005 0.000 1.972 93 A HA 0.001 4.266 4.320 -0.092 0.000 0.219 93 A C 2.534 180.137 177.584 0.031 0.000 1.169 93 A CA 2.414 54.478 52.037 0.045 0.000 0.635 93 A CB -0.774 18.248 19.000 0.037 0.000 0.810 93 A HN 0.322 nan 8.150 nan 0.000 0.446 94 T N -0.037 114.524 114.554 0.011 0.000 2.737 94 T HA -0.101 4.194 4.350 -0.092 0.000 0.265 94 T C 1.832 176.552 174.700 0.033 0.000 1.038 94 T CA 1.427 63.535 62.100 0.013 0.000 1.144 94 T CB -0.331 68.536 68.868 -0.003 0.000 0.866 94 T HN 0.315 nan 8.240 nan 0.000 0.434 95 L N 1.169 122.415 121.223 0.038 0.000 2.056 95 L HA -0.018 4.267 4.340 -0.092 0.000 0.207 95 L C 2.485 179.415 176.870 0.100 0.000 1.078 95 L CA 1.845 56.733 54.840 0.080 0.000 0.749 95 L CB -1.339 40.778 42.059 0.095 0.000 0.901 95 L HN 0.153 nan 8.230 nan 0.000 0.433 96 T N -0.402 114.221 114.554 0.116 0.000 2.684 96 T HA -0.140 4.154 4.350 -0.092 0.000 0.267 96 T C 1.656 176.396 174.700 0.065 0.000 1.036 96 T CA 1.441 63.612 62.100 0.118 0.000 1.148 96 T CB -0.884 68.069 68.868 0.141 0.000 0.863 96 T HN 0.606 nan 8.240 nan 0.000 0.436 97 G N 0.635 109.466 108.800 0.051 0.000 2.432 97 G HA2 -0.188 3.717 3.960 -0.092 0.000 0.219 97 G HA3 -0.188 3.717 3.960 -0.092 0.000 0.219 97 G C 1.703 176.618 174.900 0.025 0.000 1.135 97 G CA 1.377 46.495 45.100 0.030 0.000 0.767 97 G HN 0.450 nan 8.290 nan 0.000 0.550 98 T N 0.795 115.372 114.554 0.038 0.000 2.737 98 T HA -0.095 4.200 4.350 -0.092 0.000 0.265 98 T C 2.557 177.278 174.700 0.035 0.000 1.038 98 T CA 1.184 63.307 62.100 0.038 0.000 1.144 98 T CB -0.247 68.655 68.868 0.056 0.000 0.866 98 T HN 0.060 nan 8.240 nan 0.000 0.434 99 V N 1.569 121.511 119.914 0.046 0.000 2.343 99 V HA -0.215 3.850 4.120 -0.092 0.000 0.247 99 V C 2.659 178.755 176.094 0.003 0.000 1.051 99 V CA 1.826 64.149 62.300 0.038 0.000 1.036 99 V CB -0.686 31.169 31.823 0.054 0.000 0.654 99 V HN 0.500 nan 8.190 nan 0.000 0.451 100 Q N -0.245 119.553 119.800 -0.004 0.000 2.061 100 Q HA -0.267 4.017 4.340 -0.092 0.000 0.204 100 Q C 1.954 177.924 176.000 -0.050 0.000 0.984 100 Q CA 2.170 57.952 55.803 -0.035 0.000 0.846 100 Q CB -0.125 28.601 28.738 -0.020 0.000 0.902 100 Q HN 0.633 nan 8.270 nan 0.000 0.421 101 D N 0.341 120.725 120.400 -0.027 0.000 2.117 101 D HA -0.135 4.450 4.640 -0.092 0.000 0.197 101 D C 1.917 178.190 176.300 -0.045 0.000 0.987 101 D CA 1.083 55.064 54.000 -0.031 0.000 0.829 101 D CB -0.194 40.599 40.800 -0.012 0.000 0.961 101 D HN 0.368 nan 8.370 nan 0.000 0.460 102 I N 0.600 121.153 120.570 -0.028 0.000 2.226 102 I HA -0.213 3.901 4.170 -0.092 0.000 0.245 102 I C 2.371 178.453 176.117 -0.059 0.000 1.100 102 I CA 0.704 61.990 61.300 -0.024 0.000 1.374 102 I CB -0.124 37.886 38.000 0.016 0.000 1.057 102 I HN -0.046 nan 8.210 nan 0.000 0.413 103 I N 0.410 120.925 120.570 -0.091 0.000 2.226 103 I HA -0.305 3.809 4.170 -0.092 0.000 0.245 103 I C 2.811 178.759 176.117 -0.281 0.000 1.100 103 I CA 1.222 62.398 61.300 -0.208 0.000 1.374 103 I CB -0.429 37.391 38.000 -0.301 0.000 1.057 103 I HN 0.216 nan 8.210 nan 0.000 0.413 104 R N 1.060 121.436 120.500 -0.206 0.000 2.096 104 R HA -0.215 4.070 4.340 -0.092 0.000 0.240 104 R C 2.139 178.344 176.300 -0.159 0.000 1.139 104 R CA 1.718 57.715 56.100 -0.173 0.000 0.952 104 R CB -0.134 30.102 30.300 -0.107 0.000 0.854 104 R HN 0.315 nan 8.270 nan 0.000 0.436 105 E N 0.691 120.791 120.200 -0.167 0.000 2.072 105 E HA -0.162 4.133 4.350 -0.092 0.000 0.191 105 E C 2.182 178.450 176.600 -0.555 0.000 0.985 105 E CA 1.011 57.250 56.400 -0.268 0.000 0.801 105 E CB -0.154 29.431 29.700 -0.192 0.000 0.750 105 E HN 0.440 nan 8.360 nan 0.000 0.452 106 L N 0.523 121.551 121.223 -0.325 0.000 2.046 106 L HA -0.158 4.127 4.340 -0.092 0.000 0.208 106 L C 2.583 179.485 176.870 0.052 0.000 1.077 106 L CA 1.120 55.872 54.840 -0.148 0.000 0.747 106 L CB -0.566 41.595 42.059 0.170 0.000 0.896 106 L HN 0.064 nan 8.230 nan 0.000 0.432 107 A N 0.156 123.027 122.820 0.086 0.000 1.933 107 A HA -0.249 4.015 4.320 -0.092 0.000 0.218 107 A C 2.430 180.070 177.584 0.093 0.000 1.175 107 A CA 1.758 53.904 52.037 0.183 0.000 0.628 107 A CB -0.591 18.402 19.000 -0.012 0.000 0.814 107 A HN 0.372 nan 8.150 nan 0.000 0.444 108 R N -0.783 119.713 120.500 -0.006 0.000 2.096 108 R HA -0.186 4.098 4.340 -0.092 0.000 0.235 108 R C 1.862 178.262 176.300 0.167 0.000 1.127 108 R CA 1.879 58.006 56.100 0.046 0.000 0.968 108 R CB -0.518 29.789 30.300 0.011 0.000 0.861 108 R HN 0.795 nan 8.270 nan 0.000 0.440 109 H N -1.886 117.265 119.070 0.135 0.000 2.491 109 H HA 0.022 4.529 4.556 -0.082 0.000 0.290 109 H C 1.160 176.550 175.328 0.103 0.000 1.050 109 H CA 0.371 56.516 56.048 0.163 0.000 1.309 109 H CB 0.315 30.251 29.762 0.291 0.000 1.392 109 H HN 0.628 nan 8.280 nan 0.000 0.554 110 G N -0.055 108.870 108.800 0.208 0.000 2.184 110 G HA2 -0.209 3.696 3.960 -0.092 0.000 0.206 110 G HA3 -0.209 3.696 3.960 -0.092 0.000 0.206 110 G C 0.361 175.299 174.900 0.065 0.000 0.995 110 G CA -0.110 45.057 45.100 0.113 0.000 0.651 110 G HN 0.613 nan 8.290 nan 0.000 0.511 111 A N -0.006 122.876 122.820 0.103 0.000 2.407 111 A HA 0.741 5.006 4.320 -0.092 0.000 0.248 111 A C 1.220 178.706 177.584 -0.164 0.000 1.082 111 A CA 0.438 52.464 52.037 -0.018 0.000 0.785 111 A CB 0.345 19.389 19.000 0.073 0.000 1.020 111 A HN 0.298 nan 8.150 nan 0.000 0.489 112 R N 0.334 120.555 120.500 -0.465 0.000 2.538 112 R HA 0.149 4.434 4.340 -0.092 0.000 0.372 112 R C -0.593 175.090 176.300 -1.028 0.000 0.950 112 R CA 0.174 55.794 56.100 -0.800 0.000 1.168 112 R CB 0.509 30.610 30.300 -0.331 0.000 1.542 112 R HN 0.782 nan 8.270 nan 0.000 0.536 113 R N 0.803 120.746 120.500 -0.929 0.000 2.483 113 R HA 0.454 4.738 4.340 -0.092 0.000 0.303 113 R C -1.345 174.518 176.300 -0.727 0.000 0.987 113 R CA -0.725 54.731 56.100 -1.073 0.000 0.881 113 R CB 2.092 31.527 30.300 -1.442 0.000 1.177 113 R HN -0.161 nan 8.270 nan 0.000 0.451 114 L N 2.705 123.711 121.223 -0.362 0.000 2.408 114 L HA 0.568 4.852 4.340 -0.092 0.000 0.268 114 L C -1.453 175.530 176.870 0.188 0.000 0.986 114 L CA -0.743 54.093 54.840 -0.008 0.000 0.820 114 L CB 2.444 44.634 42.059 0.218 0.000 1.303 114 L HN 0.338 nan 8.230 nan 0.000 0.411 115 V N 6.114 126.120 119.914 0.154 0.000 2.378 115 V HA 0.454 4.518 4.120 -0.092 0.000 0.288 115 V C -0.271 175.887 176.094 0.106 0.000 1.016 115 V CA -0.439 61.962 62.300 0.168 0.000 0.840 115 V CB 1.522 33.432 31.823 0.144 0.000 0.994 115 V HN 0.604 nan 8.190 nan 0.000 0.431 116 L N 5.660 126.943 121.223 0.099 0.000 2.265 116 L HA 0.560 4.845 4.340 -0.092 0.000 0.289 116 L C -0.062 176.836 176.870 0.046 0.000 1.033 116 L CA -0.003 54.882 54.840 0.075 0.000 0.814 116 L CB 1.273 43.379 42.059 0.078 0.000 1.203 116 L HN 0.628 nan 8.230 nan 0.000 0.423 117 M N 5.417 125.040 119.600 0.038 0.000 2.047 117 M HA 0.252 4.677 4.480 -0.092 0.000 0.342 117 M C -0.389 175.932 176.300 0.036 0.000 1.058 117 M CA -0.172 55.138 55.300 0.017 0.000 0.991 117 M CB 0.545 33.146 32.600 0.001 0.000 1.474 117 M HN 0.572 nan 8.290 nan 0.000 0.419 118 N N 2.546 121.244 118.700 -0.003 0.000 2.520 118 N HA 0.269 4.954 4.740 -0.092 0.000 0.273 118 N C 0.416 175.955 175.510 0.049 0.000 1.155 118 N CA 0.195 53.258 53.050 0.023 0.000 0.967 118 N CB 1.147 39.611 38.487 -0.039 0.000 1.092 118 N HN 0.917 nan 8.380 nan 0.000 0.457 119 G N 1.083 110.033 108.800 0.251 0.000 3.274 119 G HA2 -0.025 3.880 3.960 -0.092 0.000 0.250 119 G HA3 -0.025 3.880 3.960 -0.092 0.000 0.250 119 G C -0.432 174.899 174.900 0.718 0.000 1.024 119 G CA -0.002 45.405 45.100 0.512 0.000 0.840 119 G HN 0.728 nan 8.290 nan 0.000 0.522 120 H N -0.732 118.625 119.070 0.478 0.000 2.800 120 H HA 0.378 4.879 4.556 -0.092 0.000 0.322 120 H C 0.669 176.316 175.328 0.532 0.000 0.979 120 H CA -1.270 55.076 56.048 0.496 0.000 1.277 120 H CB 0.699 30.666 29.762 0.340 0.000 1.484 120 H HN 0.006 nan 8.280 nan 0.000 0.512 121 Y N 3.632 124.093 120.300 0.269 0.000 2.062 121 Y HA -0.367 4.128 4.550 -0.092 0.000 0.273 121 Y C 1.614 177.526 175.900 0.020 0.000 1.206 121 Y CA 2.630 60.846 58.100 0.192 0.000 1.125 121 Y CB 0.236 38.698 38.460 0.002 0.000 0.951 121 Y HN 0.733 nan 8.280 nan 0.000 0.501 122 E N -0.123 120.029 120.200 -0.080 0.000 2.333 122 E HA -0.167 4.127 4.350 -0.092 0.000 0.198 122 E C 1.670 178.436 176.600 0.278 0.000 1.007 122 E CA 1.013 57.483 56.400 0.117 0.000 0.845 122 E CB -0.246 29.549 29.700 0.158 0.000 0.766 122 E HN 0.496 nan 8.360 nan 0.000 0.507 123 N N -0.137 118.709 118.700 0.244 0.000 2.244 123 N HA -0.068 4.617 4.740 -0.092 0.000 0.183 123 N C 1.469 177.112 175.510 0.220 0.000 1.016 123 N CA 0.803 54.062 53.050 0.348 0.000 0.866 123 N CB -0.230 38.452 38.487 0.326 0.000 0.980 123 N HN 0.013 nan 8.380 nan 0.000 0.430 124 S N 1.353 117.094 115.700 0.068 0.000 2.412 124 S HA -0.212 4.203 4.470 -0.092 0.000 0.246 124 S C 1.861 176.404 174.600 -0.094 0.000 1.073 124 S CA 1.445 59.623 58.200 -0.036 0.000 1.186 124 S CB -0.244 62.881 63.200 -0.125 0.000 1.084 124 S HN 0.294 nan 8.310 nan 0.000 0.434 125 M N -0.101 119.363 119.600 -0.227 0.000 2.279 125 M HA 0.047 4.472 4.480 -0.092 0.000 0.264 125 M C 1.762 177.756 176.300 -0.511 0.000 1.062 125 M CA 1.217 56.268 55.300 -0.414 0.000 1.099 125 M CB -1.473 30.775 32.600 -0.587 0.000 1.394 125 M HN 0.302 nan 8.290 nan 0.000 0.426 126 F N -0.323 119.569 119.950 -0.097 0.000 2.416 126 F HA 0.020 4.491 4.527 -0.093 0.000 0.296 126 F C 2.242 178.026 175.800 -0.027 0.000 1.099 126 F CA 0.499 58.452 58.000 -0.079 0.000 1.427 126 F CB -0.639 38.304 39.000 -0.096 0.000 1.079 126 F HN 0.017 nan 8.300 nan 0.000 0.536 127 I N -0.737 119.900 120.570 0.112 0.000 2.286 127 I HA -0.220 3.894 4.170 -0.092 0.000 0.245 127 I C 2.280 178.409 176.117 0.020 0.000 1.104 127 I CA 0.734 62.081 61.300 0.078 0.000 1.397 127 I CB -0.474 37.568 38.000 0.069 0.000 1.072 127 I HN -0.088 nan 8.210 nan 0.000 0.417 128 V N 0.925 120.821 119.914 -0.030 0.000 2.287 128 V HA -0.310 3.755 4.120 -0.092 0.000 0.248 128 V C 2.539 178.604 176.094 -0.049 0.000 1.053 128 V CA 2.299 64.569 62.300 -0.050 0.000 1.027 128 V CB -0.600 31.169 31.823 -0.090 0.000 0.646 128 V HN 0.441 nan 8.190 nan 0.000 0.447 129 E N 0.758 120.920 120.200 -0.063 0.000 2.106 129 E HA -0.105 4.190 4.350 -0.092 0.000 0.192 129 E C 2.193 178.786 176.600 -0.012 0.000 0.984 129 E CA 1.522 57.896 56.400 -0.044 0.000 0.806 129 E CB -0.780 28.893 29.700 -0.045 0.000 0.750 129 E HN 0.472 nan 8.360 nan 0.000 0.458 130 G N 0.722 109.531 108.800 0.015 0.000 2.418 130 G HA2 -0.233 3.671 3.960 -0.092 0.000 0.217 130 G HA3 -0.233 3.671 3.960 -0.092 0.000 0.217 130 G C 1.684 176.573 174.900 -0.018 0.000 1.158 130 G CA 1.022 46.130 45.100 0.014 0.000 0.771 130 G HN 0.333 nan 8.290 nan 0.000 0.545 131 I N 0.624 121.186 120.570 -0.015 0.000 2.179 131 I HA -0.132 3.983 4.170 -0.092 0.000 0.242 131 I C 2.426 178.513 176.117 -0.049 0.000 1.088 131 I CA 1.545 62.829 61.300 -0.026 0.000 1.357 131 I CB -0.223 37.779 38.000 0.003 0.000 1.051 131 I HN 0.140 nan 8.210 nan 0.000 0.409 132 D N 0.980 121.354 120.400 -0.044 0.000 2.117 132 D HA -0.161 4.424 4.640 -0.092 0.000 0.197 132 D C 2.262 178.515 176.300 -0.080 0.000 0.987 132 D CA 1.284 55.249 54.000 -0.057 0.000 0.829 132 D CB -0.008 40.762 40.800 -0.049 0.000 0.961 132 D HN 0.209 nan 8.370 nan 0.000 0.460 133 L N -0.086 121.096 121.223 -0.067 0.000 2.093 133 L HA -0.083 4.201 4.340 -0.092 0.000 0.208 133 L C 2.568 179.370 176.870 -0.113 0.000 1.085 133 L CA 1.064 55.859 54.840 -0.075 0.000 0.755 133 L CB -0.538 41.498 42.059 -0.038 0.000 0.904 133 L HN 0.083 nan 8.230 nan 0.000 0.435 134 A N 0.187 122.936 122.820 -0.118 0.000 1.898 134 A HA -0.116 4.148 4.320 -0.092 0.000 0.216 134 A C 2.244 179.703 177.584 -0.209 0.000 1.181 134 A CA 1.182 53.119 52.037 -0.166 0.000 0.620 134 A CB -0.602 18.281 19.000 -0.196 0.000 0.819 134 A HN 0.338 nan 8.150 nan 0.000 0.442 135 L N -0.901 120.214 121.223 -0.181 0.000 2.141 135 L HA -0.160 4.125 4.340 -0.092 0.000 0.209 135 L C 2.770 179.519 176.870 -0.202 0.000 1.094 135 L CA 1.554 56.297 54.840 -0.162 0.000 0.763 135 L CB -0.471 41.535 42.059 -0.088 0.000 0.908 135 L HN 0.506 nan 8.230 nan 0.000 0.437 136 R N 0.775 121.128 120.500 -0.245 0.000 2.073 136 R HA -0.194 4.090 4.340 -0.092 0.000 0.234 136 R C 2.022 177.886 176.300 -0.728 0.000 1.134 136 R CA 1.781 57.636 56.100 -0.409 0.000 0.952 136 R CB -0.113 29.983 30.300 -0.340 0.000 0.850 136 R HN 0.417 nan 8.270 nan 0.000 0.433 137 E N 0.505 120.401 120.200 -0.506 0.000 2.106 137 E HA -0.173 4.122 4.350 -0.092 0.000 0.192 137 E C 2.157 178.642 176.600 -0.191 0.000 0.984 137 E CA 1.177 57.360 56.400 -0.362 0.000 0.806 137 E CB -0.078 29.567 29.700 -0.091 0.000 0.750 137 E HN 0.381 nan 8.360 nan 0.000 0.458 138 L N 0.498 121.612 121.223 -0.182 0.000 2.083 138 L HA -0.166 4.119 4.340 -0.092 0.000 0.209 138 L C 2.714 179.547 176.870 -0.061 0.000 1.083 138 L CA 1.018 55.800 54.840 -0.096 0.000 0.752 138 L CB -0.267 41.726 42.059 -0.110 0.000 0.899 138 L HN 0.046 nan 8.230 nan 0.000 0.433 139 R N -0.926 119.496 120.500 -0.130 0.000 2.120 139 R HA -0.201 4.084 4.340 -0.092 0.000 0.234 139 R C 2.287 178.604 176.300 0.028 0.000 1.123 139 R CA 1.337 57.394 56.100 -0.072 0.000 0.975 139 R CB -0.175 30.053 30.300 -0.119 0.000 0.866 139 R HN 0.203 nan 8.270 nan 0.000 0.446 140 Y N -0.404 119.893 120.300 -0.006 0.000 2.256 140 Y HA -0.069 4.426 4.550 -0.092 0.000 0.288 140 Y C 1.993 177.892 175.900 -0.001 0.000 1.155 140 Y CA 0.850 58.947 58.100 -0.005 0.000 1.203 140 Y CB -0.450 38.005 38.460 -0.009 0.000 0.980 140 Y HN 0.177 nan 8.280 nan 0.000 0.530 141 A N -1.016 121.897 122.820 0.155 0.000 2.379 141 A HA 0.494 4.759 4.320 -0.092 0.000 0.236 141 A C 1.955 179.578 177.584 0.065 0.000 1.272 141 A CA 0.603 52.695 52.037 0.091 0.000 0.886 141 A CB -0.919 18.122 19.000 0.070 0.000 0.962 141 A HN 0.547 nan 8.150 nan 0.000 0.504 142 G N -0.531 108.308 108.800 0.065 0.000 2.162 142 G HA2 -0.234 3.671 3.960 -0.092 0.000 0.260 142 G HA3 -0.234 3.671 3.960 -0.092 0.000 0.260 142 G C 0.096 175.021 174.900 0.042 0.000 0.976 142 G CA 0.349 45.478 45.100 0.049 0.000 0.655 142 G HN 0.510 nan 8.290 nan 0.000 0.533 143 I N 0.837 121.432 120.570 0.041 0.000 2.301 143 I HA 0.278 4.393 4.170 -0.092 0.000 0.292 143 I C 1.119 177.266 176.117 0.050 0.000 1.046 143 I CA -0.004 61.327 61.300 0.050 0.000 1.282 143 I CB 1.201 39.236 38.000 0.058 0.000 1.409 143 I HN 0.163 nan 8.210 nan 0.000 0.484 144 Q N 3.625 123.460 119.800 0.058 0.000 2.118 144 Q HA 0.039 4.324 4.340 -0.092 0.000 0.219 144 Q C -0.036 176.012 176.000 0.080 0.000 0.794 144 Q CA -0.070 55.769 55.803 0.059 0.000 1.035 144 Q CB 0.705 29.466 28.738 0.038 0.000 1.177 144 Q HN 0.723 nan 8.270 nan 0.000 0.478 145 D N -0.395 120.061 120.400 0.093 0.000 2.368 145 D HA -0.006 4.579 4.640 -0.092 0.000 0.218 145 D C -0.213 176.146 176.300 0.097 0.000 1.112 145 D CA -0.396 53.652 54.000 0.080 0.000 0.834 145 D CB -0.242 40.585 40.800 0.045 0.000 0.953 145 D HN -0.018 nan 8.370 nan 0.000 0.505 146 F N 1.881 121.842 119.950 0.018 0.000 2.420 146 F HA 0.360 4.832 4.527 -0.092 0.000 0.352 146 F C 0.247 176.079 175.800 0.053 0.000 1.108 146 F CA -0.770 57.242 58.000 0.019 0.000 1.162 146 F CB 0.941 39.942 39.000 0.002 0.000 1.118 146 F HN -0.288 nan 8.300 nan 0.000 0.510 147 K N 5.420 125.847 120.400 0.045 0.000 2.270 147 K HA 0.717 4.981 4.320 -0.092 0.000 0.255 147 K C -1.963 174.827 176.600 0.316 0.000 0.936 147 K CA -0.701 55.722 56.287 0.227 0.000 0.809 147 K CB 1.682 34.360 32.500 0.297 0.000 1.131 147 K HN 0.497 nan 8.250 nan 0.000 0.427 148 V N 3.739 123.846 119.914 0.321 0.000 2.604 148 V HA 0.427 4.492 4.120 -0.092 0.000 0.305 148 V C -0.829 175.385 176.094 0.199 0.000 1.043 148 V CA -0.958 61.529 62.300 0.312 0.000 0.888 148 V CB 1.884 33.865 31.823 0.264 0.000 0.995 148 V HN 0.537 nan 8.190 nan 0.000 0.429 149 V N 4.833 124.868 119.914 0.202 0.000 2.409 149 V HA 0.550 4.615 4.120 -0.092 0.000 0.291 149 V C -0.380 175.767 176.094 0.088 0.000 1.020 149 V CA -0.568 61.778 62.300 0.076 0.000 0.848 149 V CB 1.908 33.731 31.823 0.001 0.000 0.990 149 V HN 0.639 nan 8.190 nan 0.000 0.430 150 V N 7.995 127.939 119.914 0.050 0.000 2.555 150 V HA 0.898 4.963 4.120 -0.092 0.000 0.302 150 V C -1.050 175.054 176.094 0.016 0.000 1.038 150 V CA -0.372 61.950 62.300 0.036 0.000 0.887 150 V CB 1.717 33.553 31.823 0.023 0.000 0.991 150 V HN 0.868 nan 8.190 nan 0.000 0.434 151 L N 3.529 124.752 121.223 -0.000 0.000 2.710 151 L HA 0.775 5.059 4.340 -0.092 0.000 0.260 151 L C -0.767 176.017 176.870 -0.144 0.000 0.993 151 L CA -0.447 54.380 54.840 -0.021 0.000 0.877 151 L CB 1.789 43.937 42.059 0.149 0.000 1.461 151 L HN 0.386 nan 8.230 nan 0.000 0.413 152 S N 0.236 115.731 115.700 -0.342 0.000 2.433 152 S HA 0.355 4.770 4.470 -0.092 0.000 0.310 152 S C 0.429 174.536 174.600 -0.822 0.000 1.097 152 S CA -0.291 57.407 58.200 -0.838 0.000 1.103 152 S CB 0.658 63.054 63.200 -1.339 0.000 0.992 152 S HN 0.835 nan 8.310 nan 0.000 0.469 153 Y N 1.969 121.893 120.300 -0.626 0.000 2.241 153 Y HA -0.240 4.256 4.550 -0.091 0.000 0.286 153 Y C 1.697 177.507 175.900 -0.151 0.000 1.166 153 Y CA 1.618 59.557 58.100 -0.269 0.000 1.203 153 Y CB -0.856 37.530 38.460 -0.124 0.000 0.977 153 Y HN 0.829 nan 8.280 nan 0.000 0.529 154 W N 1.202 122.026 121.300 -0.794 0.000 2.392 154 W HA -0.021 4.585 4.660 -0.090 0.000 0.279 154 W C 1.133 177.125 176.519 -0.877 0.000 1.225 154 W CA 0.727 57.423 57.345 -1.081 0.000 1.233 154 W CB -1.048 27.092 29.460 -2.201 0.000 1.122 154 W HN -0.025 nan 8.180 nan 0.000 0.561 155 D N 0.632 120.733 120.400 -0.498 0.000 2.309 155 D HA -0.156 4.429 4.640 -0.092 0.000 0.212 155 D C 1.373 177.621 176.300 -0.086 0.000 0.968 155 D CA 1.082 54.975 54.000 -0.178 0.000 0.882 155 D CB -0.601 40.071 40.800 -0.214 0.000 0.918 155 D HN 0.240 nan 8.370 nan 0.000 0.503 156 F N 0.249 120.166 119.950 -0.055 0.000 2.780 156 F HA 0.010 4.482 4.527 -0.090 0.000 0.299 156 F C 1.119 176.985 175.800 0.110 0.000 1.146 156 F CA 0.131 58.150 58.000 0.033 0.000 1.428 156 F CB 0.256 39.276 39.000 0.034 0.000 1.115 156 F HN -0.292 nan 8.300 nan 0.000 0.583 157 V N 1.642 121.746 119.914 0.316 0.000 2.267 157 V HA 0.081 4.146 4.120 -0.092 0.000 0.254 157 V C 0.532 176.789 176.094 0.272 0.000 1.144 157 V CA 0.178 62.697 62.300 0.363 0.000 0.992 157 V CB 0.007 32.178 31.823 0.579 0.000 1.199 157 V HN 0.288 nan 8.190 nan 0.000 0.493 158 K N 1.206 121.693 120.400 0.145 0.000 2.464 158 K HA 0.154 4.419 4.320 -0.092 0.000 0.206 158 K C 0.388 177.000 176.600 0.020 0.000 1.186 158 K CA -0.401 55.911 56.287 0.041 0.000 0.990 158 K CB 0.628 33.133 32.500 0.008 0.000 1.003 158 K HN 0.579 nan 8.250 nan 0.000 0.562 159 D N 3.008 123.443 120.400 0.059 0.000 2.502 159 D HA -0.014 4.571 4.640 -0.092 0.000 0.249 159 D C -1.743 174.579 176.300 0.036 0.000 1.188 159 D CA -1.317 52.712 54.000 0.049 0.000 0.890 159 D CB 1.098 41.940 40.800 0.071 0.000 1.140 159 D HN -0.141 nan 8.370 nan 0.000 0.505 160 P HA -0.248 nan 4.420 nan 0.000 0.216 160 P C 0.936 178.257 177.300 0.035 0.000 1.154 160 P CA 1.976 65.083 63.100 0.012 0.000 0.865 160 P CB 0.094 31.799 31.700 0.008 0.000 0.789 161 A N -0.956 121.888 122.820 0.041 0.000 1.902 161 A HA -0.160 4.104 4.320 -0.092 0.000 0.217 161 A C 2.313 179.938 177.584 0.067 0.000 1.181 161 A CA 1.895 53.961 52.037 0.048 0.000 0.623 161 A CB -1.606 17.419 19.000 0.043 0.000 0.818 161 A HN 0.055 nan 8.150 nan 0.000 0.443 162 V N 0.535 120.499 119.914 0.083 0.000 2.379 162 V HA -0.200 3.865 4.120 -0.092 0.000 0.245 162 V C 2.410 178.593 176.094 0.148 0.000 1.044 162 V CA 1.455 63.823 62.300 0.114 0.000 1.036 162 V CB -0.650 31.258 31.823 0.141 0.000 0.664 162 V HN 0.495 nan 8.190 nan 0.000 0.453 163 I N 0.246 120.901 120.570 0.142 0.000 2.208 163 I HA -0.259 3.856 4.170 -0.092 0.000 0.245 163 I C 2.583 178.830 176.117 0.217 0.000 1.097 163 I CA 1.735 63.149 61.300 0.189 0.000 1.363 163 I CB -1.147 36.871 38.000 0.031 0.000 1.051 163 I HN 0.393 nan 8.210 nan 0.000 0.413 164 Q N 1.230 121.108 119.800 0.130 0.000 2.135 164 Q HA -0.215 4.069 4.340 -0.092 0.000 0.204 164 Q C 2.177 178.238 176.000 0.101 0.000 0.981 164 Q CA 1.724 57.594 55.803 0.112 0.000 0.856 164 Q CB -0.191 28.589 28.738 0.070 0.000 0.902 164 Q HN 0.565 nan 8.270 nan 0.000 0.425 165 Q N -0.652 119.201 119.800 0.089 0.000 2.079 165 Q HA -0.083 4.202 4.340 -0.092 0.000 0.200 165 Q C 2.155 178.171 176.000 0.027 0.000 0.974 165 Q CA 1.397 57.233 55.803 0.055 0.000 0.840 165 Q CB -0.088 28.681 28.738 0.052 0.000 0.898 165 Q HN 0.392 nan 8.270 nan 0.000 0.430 166 L N -0.902 120.345 121.223 0.040 0.000 2.072 166 L HA -0.074 4.211 4.340 -0.092 0.000 0.205 166 L C 0.346 177.003 176.870 -0.355 0.000 1.079 166 L CA 0.765 55.520 54.840 -0.141 0.000 0.752 166 L CB 0.004 42.014 42.059 -0.081 0.000 0.906 166 L HN 0.167 nan 8.230 nan 0.000 0.436 167 Y N -0.215 120.138 120.300 0.088 0.000 2.863 167 Y HA 0.268 4.762 4.550 -0.092 0.000 0.348 167 Y C -1.573 174.352 175.900 0.041 0.000 1.028 167 Y CA -2.391 55.748 58.100 0.064 0.000 1.213 167 Y CB 0.123 38.638 38.460 0.090 0.000 1.120 167 Y HN -0.096 nan 8.280 nan 0.000 0.598 168 P HA -0.188 nan 4.420 nan 0.000 0.218 168 P C 0.414 177.758 177.300 0.073 0.000 1.148 168 P CA 1.570 64.714 63.100 0.074 0.000 0.822 168 P CB 0.577 32.297 31.700 0.034 0.000 0.784 169 E N -0.284 119.963 120.200 0.078 0.000 2.437 169 E HA 0.344 4.638 4.350 -0.092 0.000 0.189 169 E C 0.503 177.136 176.600 0.055 0.000 1.054 169 E CA -0.092 56.339 56.400 0.052 0.000 0.874 169 E CB 0.012 29.730 29.700 0.031 0.000 1.011 169 E HN 0.247 nan 8.360 nan 0.000 0.474 170 G N 1.557 110.415 108.800 0.097 0.000 2.576 170 G HA2 -0.194 3.710 3.960 -0.092 0.000 0.686 170 G HA3 -0.194 3.710 3.960 -0.092 0.000 0.686 170 G C -1.028 173.900 174.900 0.046 0.000 1.242 170 G CA -1.058 44.081 45.100 0.065 0.000 0.819 170 G HN 0.125 nan 8.290 nan 0.000 0.655 171 F N 2.501 122.299 119.950 -0.254 0.000 2.541 171 F HA 0.483 4.955 4.527 -0.092 0.000 0.378 171 F C 1.581 177.042 175.800 -0.566 0.000 1.068 171 F CA -0.995 56.606 58.000 -0.666 0.000 1.199 171 F CB 0.430 39.058 39.000 -0.620 0.000 1.091 171 F HN 0.391 nan 8.300 nan 0.000 0.555 172 L N 5.495 126.037 121.223 -1.135 0.000 2.478 172 L HA 0.209 4.494 4.340 -0.092 0.000 0.223 172 L C 1.115 177.340 176.870 -1.077 0.000 1.140 172 L CA 0.533 54.889 54.840 -0.808 0.000 0.842 172 L CB -1.253 40.577 42.059 -0.381 0.000 0.953 172 L HN 0.966 nan 8.230 nan 0.000 0.452 173 G N -1.730 105.776 108.800 -2.156 0.000 2.907 173 G HA2 -0.211 3.694 3.960 -0.092 0.000 0.686 173 G HA3 -0.211 3.694 3.960 -0.092 0.000 0.686 173 G C -0.286 174.022 174.900 -0.987 0.000 1.115 173 G CA -0.548 43.643 45.100 -1.516 0.000 0.760 173 G HN 0.252 nan 8.290 nan 0.000 0.620 174 W N 0.442 121.535 121.300 -0.345 0.000 2.421 174 W HA -0.020 4.586 4.660 -0.090 0.000 0.270 174 W C 2.353 178.566 176.519 -0.511 0.000 1.233 174 W CA 0.893 58.026 57.345 -0.354 0.000 1.226 174 W CB 0.133 29.445 29.460 -0.246 0.000 1.121 174 W HN 0.831 nan 8.180 nan 0.000 0.579 175 D N 0.961 121.159 120.400 -0.335 0.000 2.149 175 D HA -0.184 4.401 4.640 -0.092 0.000 0.201 175 D C 1.677 177.750 176.300 -0.378 0.000 0.972 175 D CA 1.366 54.961 54.000 -0.676 0.000 0.835 175 D CB -1.311 39.103 40.800 -0.644 0.000 0.966 175 D HN 0.403 nan 8.370 nan 0.000 0.476 176 I N -2.186 118.242 120.570 -0.236 0.000 3.735 176 I HA 0.239 4.354 4.170 -0.092 0.000 0.310 176 I C 1.454 177.556 176.117 -0.026 0.000 1.270 176 I CA 0.135 61.383 61.300 -0.085 0.000 1.207 176 I CB 0.014 37.983 38.000 -0.051 0.000 1.013 176 I HN -0.258 nan 8.210 nan 0.000 0.452 177 E N 1.443 121.612 120.200 -0.052 0.000 2.511 177 E HA -0.167 4.128 4.350 -0.092 0.000 0.196 177 E C 0.612 177.293 176.600 0.136 0.000 1.066 177 E CA 0.168 56.617 56.400 0.083 0.000 0.871 177 E CB -0.701 29.087 29.700 0.147 0.000 0.863 177 E HN 0.689 nan 8.360 nan 0.000 0.520 178 H N -0.291 118.777 119.070 -0.003 0.000 3.217 178 H HA 0.207 4.707 4.556 -0.092 0.000 0.272 178 H C 1.185 176.565 175.328 0.085 0.000 0.929 178 H CA 1.277 57.335 56.048 0.017 0.000 1.425 178 H CB -0.335 29.380 29.762 -0.077 0.000 1.505 178 H HN 0.265 nan 8.280 nan 0.000 0.542 179 G N 3.120 111.774 108.800 -0.244 0.000 2.153 179 G HA2 -0.241 3.664 3.960 -0.092 0.000 0.252 179 G HA3 -0.241 3.664 3.960 -0.092 0.000 0.252 179 G C 0.726 175.701 174.900 0.126 0.000 0.994 179 G CA 0.552 45.605 45.100 -0.078 0.000 0.698 179 G HN 1.045 nan 8.290 nan 0.000 0.521 180 G N -1.264 107.618 108.800 0.137 0.000 2.695 180 G HA2 0.536 4.441 3.960 -0.092 0.000 0.213 180 G HA3 0.536 4.441 3.960 -0.092 0.000 0.213 180 G C 1.307 176.289 174.900 0.137 0.000 1.406 180 G CA 0.518 45.687 45.100 0.115 0.000 1.049 180 G HN 0.659 nan 8.290 nan 0.000 0.573 181 V N -0.290 119.673 119.914 0.082 0.000 2.343 181 V HA -0.130 3.934 4.120 -0.092 0.000 0.247 181 V C 2.278 178.454 176.094 0.136 0.000 1.051 181 V CA 2.107 64.428 62.300 0.034 0.000 1.036 181 V CB -0.836 30.914 31.823 -0.122 0.000 0.654 181 V HN 0.510 nan 8.190 nan 0.000 0.451 182 F N 1.229 121.257 119.950 0.130 0.000 2.031 182 F HA -0.183 4.288 4.527 -0.093 0.000 0.295 182 F C 2.529 178.483 175.800 0.256 0.000 1.133 182 F CA 2.282 60.438 58.000 0.260 0.000 1.188 182 F CB -0.250 39.046 39.000 0.493 0.000 0.974 182 F HN 0.142 nan 8.300 nan 0.000 0.473 183 E N -0.700 119.782 120.200 0.470 0.000 2.110 183 E HA -0.172 4.123 4.350 -0.092 0.000 0.193 183 E C 2.083 178.780 176.600 0.161 0.000 0.988 183 E CA 1.750 58.346 56.400 0.326 0.000 0.804 183 E CB -0.344 29.600 29.700 0.406 0.000 0.745 183 E HN 0.414 nan 8.360 nan 0.000 0.458 184 T N 0.478 115.137 114.554 0.175 0.000 2.821 184 T HA -0.090 4.205 4.350 -0.092 0.000 0.267 184 T C 2.115 176.860 174.700 0.074 0.000 1.046 184 T CA 1.091 63.282 62.100 0.153 0.000 1.139 184 T CB -0.082 68.925 68.868 0.231 0.000 0.871 184 T HN 0.024 nan 8.240 nan 0.000 0.454 185 S N 1.234 116.951 115.700 0.029 0.000 2.368 185 S HA 0.083 4.498 4.470 -0.092 0.000 0.224 185 S C 2.014 176.586 174.600 -0.047 0.000 1.029 185 S CA 0.731 58.920 58.200 -0.019 0.000 0.988 185 S CB -0.406 62.768 63.200 -0.043 0.000 0.838 185 S HN 0.343 nan 8.310 nan 0.000 0.462 186 L N 0.871 122.043 121.223 -0.085 0.000 2.046 186 L HA -0.111 4.174 4.340 -0.092 0.000 0.208 186 L C 2.549 179.400 176.870 -0.032 0.000 1.077 186 L CA 0.930 55.718 54.840 -0.087 0.000 0.747 186 L CB -0.404 41.591 42.059 -0.106 0.000 0.896 186 L HN 0.333 nan 8.230 nan 0.000 0.432 187 M N -0.732 118.883 119.600 0.025 0.000 2.175 187 M HA -0.178 4.246 4.480 -0.092 0.000 0.264 187 M C 2.327 178.648 176.300 0.034 0.000 1.063 187 M CA 1.647 56.989 55.300 0.071 0.000 1.119 187 M CB -0.833 31.816 32.600 0.081 0.000 1.377 187 M HN 0.268 nan 8.290 nan 0.000 0.415 188 L N -0.488 120.745 121.223 0.017 0.000 2.083 188 L HA -0.161 4.124 4.340 -0.092 0.000 0.209 188 L C 2.613 179.463 176.870 -0.034 0.000 1.083 188 L CA 1.113 55.956 54.840 0.005 0.000 0.752 188 L CB -0.738 41.326 42.059 0.008 0.000 0.899 188 L HN 0.255 nan 8.230 nan 0.000 0.433 189 A N -0.500 122.283 122.820 -0.061 0.000 1.930 189 A HA -0.014 4.251 4.320 -0.092 0.000 0.215 189 A C 2.138 179.621 177.584 -0.170 0.000 1.176 189 A CA 1.001 52.982 52.037 -0.093 0.000 0.632 189 A CB -0.220 18.728 19.000 -0.086 0.000 0.819 189 A HN 0.347 nan 8.150 nan 0.000 0.445 190 L N -3.042 118.029 121.223 -0.254 0.000 2.286 190 L HA 0.127 4.412 4.340 -0.092 0.000 0.203 190 L C 0.104 176.453 176.870 -0.867 0.000 1.068 190 L CA 0.560 55.044 54.840 -0.593 0.000 0.811 190 L CB 0.187 41.816 42.059 -0.717 0.000 0.989 190 L HN 0.421 nan 8.230 nan 0.000 0.467 191 Y N -0.817 119.469 120.300 -0.025 0.000 2.477 191 Y HA 0.260 4.754 4.550 -0.093 0.000 0.340 191 Y C -1.759 174.130 175.900 -0.019 0.000 0.987 191 Y CA -2.375 55.710 58.100 -0.025 0.000 1.127 191 Y CB -0.189 38.251 38.460 -0.034 0.000 1.139 191 Y HN -0.078 nan 8.280 nan 0.000 0.637 192 P HA -0.197 nan 4.420 nan 0.000 0.217 192 P C 0.562 177.895 177.300 0.054 0.000 1.148 192 P CA 1.641 64.766 63.100 0.042 0.000 0.828 192 P CB 0.593 32.301 31.700 0.012 0.000 0.783 193 D N -0.430 120.008 120.400 0.063 0.000 2.310 193 D HA -0.028 4.556 4.640 -0.092 0.000 0.212 193 D C 1.699 178.024 176.300 0.042 0.000 0.965 193 D CA 0.717 54.745 54.000 0.048 0.000 0.879 193 D CB -0.378 40.450 40.800 0.046 0.000 0.921 193 D HN 0.297 nan 8.370 nan 0.000 0.510 194 L N 0.005 121.261 121.223 0.055 0.000 2.628 194 L HA 0.167 4.452 4.340 -0.092 0.000 0.229 194 L C -0.141 176.737 176.870 0.014 0.000 1.137 194 L CA -0.078 54.774 54.840 0.021 0.000 0.909 194 L CB 0.682 42.742 42.059 0.001 0.000 1.137 194 L HN -0.248 nan 8.230 nan 0.000 0.470 195 V N -0.971 118.966 119.914 0.038 0.000 2.656 195 V HA 0.355 4.419 4.120 -0.092 0.000 0.307 195 V C -0.924 175.214 176.094 0.072 0.000 1.051 195 V CA -0.650 61.682 62.300 0.053 0.000 0.893 195 V CB 2.662 34.532 31.823 0.079 0.000 0.999 195 V HN -0.071 nan 8.190 nan 0.000 0.426 196 D N 3.244 123.708 120.400 0.106 0.000 2.400 196 D HA 0.227 4.811 4.640 -0.092 0.000 0.272 196 D C 0.662 177.042 176.300 0.133 0.000 1.220 196 D CA -0.459 53.600 54.000 0.099 0.000 0.897 196 D CB 1.578 42.430 40.800 0.087 0.000 1.134 196 D HN 0.364 nan 8.370 nan 0.000 0.507 197 L N 2.375 123.658 121.223 0.099 0.000 2.263 197 L HA -0.132 4.153 4.340 -0.092 0.000 0.216 197 L C 1.332 178.213 176.870 0.019 0.000 1.111 197 L CA 1.672 56.543 54.840 0.053 0.000 0.773 197 L CB 0.002 42.074 42.059 0.022 0.000 0.906 197 L HN 0.297 nan 8.230 nan 0.000 0.439 198 D N -0.983 119.441 120.400 0.038 0.000 2.347 198 D HA -0.081 4.504 4.640 -0.092 0.000 0.215 198 D C 1.905 178.232 176.300 0.046 0.000 0.976 198 D CA 0.595 54.612 54.000 0.029 0.000 0.884 198 D CB 0.057 40.875 40.800 0.030 0.000 0.915 198 D HN 0.425 nan 8.370 nan 0.000 0.526 199 R N 0.181 120.732 120.500 0.085 0.000 2.317 199 R HA 0.124 4.409 4.340 -0.092 0.000 0.208 199 R C 0.420 176.792 176.300 0.120 0.000 0.914 199 R CA -0.118 56.059 56.100 0.129 0.000 1.060 199 R CB 0.647 31.055 30.300 0.180 0.000 1.015 199 R HN -0.069 nan 8.270 nan 0.000 0.498 200 V N 2.308 122.225 119.914 0.004 0.000 2.509 200 V HA -0.042 4.022 4.120 -0.092 0.000 0.297 200 V C 0.396 176.432 176.094 -0.096 0.000 1.014 200 V CA 0.347 62.548 62.300 -0.164 0.000 1.127 200 V CB 1.120 32.741 31.823 -0.337 0.000 0.925 200 V HN -0.051 nan 8.190 nan 0.000 0.480 201 V N 4.937 124.795 119.914 -0.095 0.000 2.353 201 V HA 0.141 4.206 4.120 -0.092 0.000 0.264 201 V C 0.284 176.317 176.094 -0.101 0.000 1.049 201 V CA -0.474 61.794 62.300 -0.053 0.000 0.896 201 V CB 1.175 32.967 31.823 -0.051 0.000 1.025 201 V HN 0.941 nan 8.190 nan 0.000 0.475 202 D N 4.832 125.169 120.400 -0.104 0.000 2.346 202 D HA 0.311 4.896 4.640 -0.092 0.000 0.260 202 D C -0.109 176.137 176.300 -0.089 0.000 1.252 202 D CA 0.206 54.110 54.000 -0.160 0.000 0.895 202 D CB 0.198 40.933 40.800 -0.107 0.000 1.097 202 D HN 0.828 nan 8.370 nan 0.000 0.489 203 H N 0.659 119.696 119.070 -0.056 0.000 2.946 203 H HA 0.710 5.211 4.556 -0.092 0.000 0.365 203 H C -2.816 172.480 175.328 -0.052 0.000 1.197 203 H CA -2.398 53.619 56.048 -0.050 0.000 1.131 203 H CB 0.049 29.780 29.762 -0.050 0.000 1.849 203 H HN 0.085 nan 8.280 nan 0.000 0.555 204 P HA 0.195 nan 4.420 nan 0.000 0.272 204 P C -2.550 174.843 177.300 0.156 0.000 1.223 204 P CA -1.125 62.025 63.100 0.083 0.000 0.784 204 P CB -0.084 31.630 31.700 0.022 0.000 0.923 205 P HA 0.035 nan 4.420 nan 0.000 0.264 205 P C -0.493 176.787 177.300 -0.034 0.000 1.183 205 P CA 0.393 63.514 63.100 0.035 0.000 0.763 205 P CB 0.180 31.866 31.700 -0.024 0.000 0.807 206 A N 3.202 125.989 122.820 -0.056 0.000 2.477 206 A HA 0.466 4.731 4.320 -0.092 0.000 0.246 206 A C 0.563 177.905 177.584 -0.402 0.000 1.078 206 A CA 0.426 52.295 52.037 -0.280 0.000 0.770 206 A CB -0.423 18.439 19.000 -0.230 0.000 1.011 206 A HN 0.597 nan 8.150 nan 0.000 0.494 207 T N -0.528 113.636 114.554 -0.649 0.000 2.893 207 T HA 0.796 5.091 4.350 -0.092 0.000 0.291 207 T C -0.702 173.503 174.700 -0.824 0.000 1.028 207 T CA -0.536 61.262 62.100 -0.503 0.000 0.995 207 T CB 0.980 69.687 68.868 -0.268 0.000 1.051 207 T HN 0.409 nan 8.240 nan 0.000 0.470 208 F N 0.871 120.738 119.950 -0.138 0.000 2.613 208 F HA 0.687 5.159 4.527 -0.092 0.000 0.314 208 F C -2.054 173.608 175.800 -0.229 0.000 1.075 208 F CA -2.028 55.861 58.000 -0.185 0.000 0.945 208 F CB 1.097 39.983 39.000 -0.191 0.000 1.310 208 F HN 0.525 nan 8.300 nan 0.000 0.467 209 P HA 0.178 nan 4.420 nan 0.000 0.274 209 P C -2.446 174.668 177.300 -0.309 0.000 1.260 209 P CA -1.193 61.709 63.100 -0.331 0.000 0.793 209 P CB 0.225 31.485 31.700 -0.733 0.000 1.048 210 P HA 0.073 nan 4.420 nan 0.000 0.246 210 P C -0.910 176.443 177.300 0.089 0.000 1.686 210 P CA 0.317 63.409 63.100 -0.014 0.000 0.867 210 P CB -0.911 30.827 31.700 0.064 0.000 1.733 211 Y N -3.026 117.279 120.300 0.008 0.000 2.702 211 Y HA 0.579 5.074 4.550 -0.092 0.000 0.336 211 Y C -1.473 174.400 175.900 -0.044 0.000 1.203 211 Y CA -1.530 56.567 58.100 -0.005 0.000 1.072 211 Y CB 0.341 38.803 38.460 0.003 0.000 1.327 211 Y HN -0.263 nan 8.280 nan 0.000 0.456 212 D N 0.999 121.509 120.400 0.184 0.000 2.340 212 D HA 0.632 5.217 4.640 -0.092 0.000 0.240 212 D C -1.239 175.030 176.300 -0.052 0.000 1.001 212 D CA -0.570 53.397 54.000 -0.055 0.000 0.888 212 D CB 3.232 43.933 40.800 -0.165 0.000 1.310 212 D HN 0.418 nan 8.370 nan 0.000 0.474 213 V N 1.699 121.433 119.914 -0.301 0.000 2.680 213 V HA 0.515 4.580 4.120 -0.092 0.000 0.309 213 V C -0.994 174.772 176.094 -0.547 0.000 1.052 213 V CA -0.656 61.509 62.300 -0.225 0.000 0.908 213 V CB 1.535 33.334 31.823 -0.039 0.000 1.001 213 V HN 0.397 nan 8.190 nan 0.000 0.431 214 F N 2.531 122.509 119.950 0.045 0.000 2.569 214 F HA 0.660 5.132 4.527 -0.092 0.000 0.312 214 F C -1.892 173.920 175.800 0.020 0.000 1.109 214 F CA -1.998 56.020 58.000 0.029 0.000 0.919 214 F CB 1.141 40.164 39.000 0.038 0.000 1.211 214 F HN 0.351 nan 8.300 nan 0.000 0.446 215 P HA 0.120 nan 4.420 nan 0.000 0.267 215 P C -0.682 176.642 177.300 0.039 0.000 1.200 215 P CA -0.381 62.810 63.100 0.152 0.000 0.772 215 P CB 0.645 32.388 31.700 0.073 0.000 0.855 216 V N 2.153 122.080 119.914 0.021 0.000 2.599 216 V HA -0.014 4.051 4.120 -0.092 0.000 0.300 216 V C 0.041 176.018 176.094 -0.196 0.000 1.034 216 V CA 0.012 62.230 62.300 -0.136 0.000 1.115 216 V CB 0.425 32.197 31.823 -0.085 0.000 0.934 216 V HN 0.552 nan 8.190 nan 0.000 0.485 217 D N 7.831 128.123 120.400 -0.179 0.000 2.380 217 D HA 0.390 4.975 4.640 -0.092 0.000 0.230 217 D C -1.618 174.568 176.300 -0.190 0.000 1.154 217 D CA -2.220 51.688 54.000 -0.152 0.000 0.859 217 D CB 1.821 42.575 40.800 -0.076 0.000 1.045 217 D HN 0.358 nan 8.370 nan 0.000 0.495 218 P HA -0.151 nan 4.420 nan 0.000 0.217 218 P C 0.957 178.245 177.300 -0.020 0.000 1.148 218 P CA 1.293 64.257 63.100 -0.227 0.000 0.828 218 P CB 0.229 31.810 31.700 -0.197 0.000 0.783 219 A N -0.005 122.794 122.820 -0.035 0.000 2.019 219 A HA -0.173 4.091 4.320 -0.092 0.000 0.219 219 A C 1.974 179.559 177.584 0.001 0.000 1.164 219 A CA 1.158 53.188 52.037 -0.011 0.000 0.644 219 A CB -0.886 18.101 19.000 -0.022 0.000 0.805 219 A HN 0.169 nan 8.150 nan 0.000 0.449 220 R N -0.313 120.199 120.500 0.020 0.000 2.319 220 R HA 0.071 4.356 4.340 -0.092 0.000 0.204 220 R C -0.461 175.912 176.300 0.122 0.000 0.954 220 R CA 0.425 56.552 56.100 0.046 0.000 1.066 220 R CB -0.180 30.178 30.300 0.097 0.000 0.991 220 R HN 0.288 nan 8.270 nan 0.000 0.486 221 T N 2.048 116.688 114.554 0.145 0.000 2.829 221 T HA 0.310 4.605 4.350 -0.092 0.000 0.280 221 T C -2.514 172.244 174.700 0.096 0.000 0.999 221 T CA -1.733 60.492 62.100 0.209 0.000 0.983 221 T CB 2.285 71.393 68.868 0.399 0.000 0.968 221 T HN -0.175 nan 8.240 nan 0.000 0.446 222 P HA 0.134 nan 4.420 nan 0.000 0.265 222 P C 0.595 177.909 177.300 0.025 0.000 1.187 222 P CA -0.084 62.910 63.100 -0.176 0.000 0.766 222 P CB 0.408 31.752 31.700 -0.593 0.000 0.820 223 A N 6.028 128.866 122.820 0.030 0.000 1.927 223 A HA -0.173 4.092 4.320 -0.092 0.000 0.220 223 A C -0.374 177.340 177.584 0.217 0.000 1.185 223 A CA 1.921 54.036 52.037 0.131 0.000 0.639 223 A CB -2.453 16.602 19.000 0.092 0.000 0.820 223 A HN 0.528 nan 8.150 nan 0.000 0.451 224 P HA 0.114 nan 4.420 nan 0.000 0.226 224 P C 1.058 178.406 177.300 0.079 0.000 1.153 224 P CA 1.539 64.569 63.100 -0.117 0.000 0.777 224 P CB 0.010 31.512 31.700 -0.329 0.000 0.794 225 G N -1.763 107.095 108.800 0.096 0.000 2.213 225 G HA2 -0.209 3.696 3.960 -0.092 0.000 0.226 225 G HA3 -0.209 3.696 3.960 -0.092 0.000 0.226 225 G C 0.435 175.289 174.900 -0.077 0.000 0.992 225 G CA 0.225 45.182 45.100 -0.238 0.000 0.632 225 G HN 0.523 nan 8.290 nan 0.000 0.511 226 T N -0.424 114.166 114.554 0.060 0.000 2.910 226 T HA 0.688 4.983 4.350 -0.092 0.000 0.293 226 T C 1.431 176.271 174.700 0.234 0.000 1.015 226 T CA -0.224 61.969 62.100 0.155 0.000 1.094 226 T CB 1.825 70.821 68.868 0.214 0.000 0.968 226 T HN 0.247 nan 8.240 nan 0.000 0.521 227 L N 1.125 122.488 121.223 0.233 0.000 2.554 227 L HA 0.245 4.530 4.340 -0.092 0.000 0.225 227 L C 0.933 177.958 176.870 0.259 0.000 1.104 227 L CA -0.118 54.850 54.840 0.214 0.000 0.866 227 L CB -0.013 42.154 42.059 0.181 0.000 1.047 227 L HN 0.959 nan 8.230 nan 0.000 0.468 228 S N -2.371 113.471 115.700 0.236 0.000 2.537 228 S HA 0.297 4.712 4.470 -0.092 0.000 0.271 228 S C -0.613 173.900 174.600 -0.145 0.000 1.148 228 S CA -0.688 57.558 58.200 0.077 0.000 0.868 228 S CB 1.893 65.128 63.200 0.059 0.000 1.115 228 S HN -0.053 nan 8.310 nan 0.000 0.461 229 S N 0.795 116.290 115.700 -0.341 0.000 2.549 229 S HA 0.525 4.940 4.470 -0.092 0.000 0.279 229 S C 0.955 175.428 174.600 -0.211 0.000 1.321 229 S CA -0.037 57.934 58.200 -0.382 0.000 1.054 229 S CB 0.402 63.373 63.200 -0.382 0.000 0.899 229 S HN 1.478 nan 8.310 nan 0.000 0.497 230 A N 4.715 127.390 122.820 -0.241 0.000 2.379 230 A HA 0.243 4.507 4.320 -0.092 0.000 0.236 230 A C 1.786 179.259 177.584 -0.185 0.000 1.272 230 A CA -0.057 51.872 52.037 -0.180 0.000 0.886 230 A CB -0.289 18.596 19.000 -0.193 0.000 0.962 230 A HN 0.959 nan 8.150 nan 0.000 0.504 231 K N 0.663 120.948 120.400 -0.190 0.000 2.059 231 K HA -0.216 4.049 4.320 -0.092 0.000 0.212 231 K C 1.681 178.222 176.600 -0.098 0.000 1.050 231 K CA 2.164 58.366 56.287 -0.142 0.000 0.927 231 K CB -0.256 32.168 32.500 -0.126 0.000 0.714 231 K HN 0.543 nan 8.250 nan 0.000 0.447 232 T N -1.740 112.760 114.554 -0.091 0.000 3.169 232 T HA 0.329 4.624 4.350 -0.092 0.000 0.250 232 T C 0.432 175.095 174.700 -0.062 0.000 1.111 232 T CA 0.001 62.059 62.100 -0.070 0.000 1.010 232 T CB 0.062 68.888 68.868 -0.071 0.000 0.984 232 T HN 0.287 nan 8.240 nan 0.000 0.537 233 A N 1.769 124.554 122.820 -0.059 0.000 2.445 233 A HA 0.595 4.860 4.320 -0.092 0.000 0.242 233 A C 0.649 178.218 177.584 -0.024 0.000 1.075 233 A CA -0.209 51.806 52.037 -0.036 0.000 0.777 233 A CB 0.112 19.106 19.000 -0.010 0.000 1.013 233 A HN 0.950 nan 8.150 nan 0.000 0.493 234 S N 1.141 116.829 115.700 -0.020 0.000 2.570 234 S HA 0.515 4.930 4.470 -0.092 0.000 0.270 234 S C 0.471 175.061 174.600 -0.017 0.000 1.149 234 S CA -0.833 57.358 58.200 -0.016 0.000 0.837 234 S CB 1.276 64.465 63.200 -0.018 0.000 1.124 234 S HN 0.674 nan 8.310 nan 0.000 0.465 235 R N 0.564 121.054 120.500 -0.017 0.000 2.096 235 R HA -0.076 4.208 4.340 -0.092 0.000 0.235 235 R C 1.480 177.765 176.300 -0.025 0.000 1.127 235 R CA 1.898 57.984 56.100 -0.024 0.000 0.968 235 R CB -0.479 29.807 30.300 -0.024 0.000 0.861 235 R HN 0.690 nan 8.270 nan 0.000 0.440 236 E N 0.982 121.171 120.200 -0.018 0.000 2.058 236 E HA -0.173 4.122 4.350 -0.092 0.000 0.194 236 E C 1.779 178.373 176.600 -0.010 0.000 0.997 236 E CA 1.422 57.814 56.400 -0.012 0.000 0.801 236 E CB -0.052 29.643 29.700 -0.008 0.000 0.746 236 E HN 0.249 nan 8.360 nan 0.000 0.450 237 K N -0.316 120.077 120.400 -0.012 0.000 2.097 237 K HA -0.057 4.208 4.320 -0.092 0.000 0.206 237 K C 2.204 178.792 176.600 -0.020 0.000 1.049 237 K CA 1.126 57.409 56.287 -0.007 0.000 0.933 237 K CB -0.365 32.125 32.500 -0.017 0.000 0.717 237 K HN 0.243 nan 8.250 nan 0.000 0.442 238 G N 1.629 110.405 108.800 -0.039 0.000 2.421 238 G HA2 -0.246 3.658 3.960 -0.092 0.000 0.216 238 G HA3 -0.246 3.658 3.960 -0.092 0.000 0.216 238 G C 1.315 176.185 174.900 -0.050 0.000 1.171 238 G CA 0.563 45.625 45.100 -0.064 0.000 0.775 238 G HN 0.170 nan 8.290 nan 0.000 0.543 239 E N 0.081 120.260 120.200 -0.035 0.000 2.110 239 E HA -0.092 4.203 4.350 -0.092 0.000 0.193 239 E C 2.473 179.070 176.600 -0.004 0.000 0.988 239 E CA 0.574 56.959 56.400 -0.026 0.000 0.804 239 E CB -0.406 29.280 29.700 -0.022 0.000 0.745 239 E HN 0.402 nan 8.360 nan 0.000 0.458 240 L N 0.977 122.206 121.223 0.010 0.000 2.027 240 L HA -0.098 4.187 4.340 -0.092 0.000 0.206 240 L C 2.200 179.107 176.870 0.061 0.000 1.074 240 L CA 1.394 56.256 54.840 0.037 0.000 0.745 240 L CB -0.579 41.508 42.059 0.047 0.000 0.898 240 L HN 0.025 nan 8.230 nan 0.000 0.433 241 I N -1.001 119.603 120.570 0.058 0.000 2.163 241 I HA -0.314 3.801 4.170 -0.092 0.000 0.243 241 I C 2.430 178.600 176.117 0.088 0.000 1.085 241 I CA 1.348 62.706 61.300 0.098 0.000 1.347 241 I CB -0.493 37.492 38.000 -0.025 0.000 1.044 241 I HN 0.333 nan 8.210 nan 0.000 0.408 242 L N 1.121 122.357 121.223 0.022 0.000 2.013 242 L HA -0.267 4.018 4.340 -0.092 0.000 0.212 242 L C 2.472 179.355 176.870 0.022 0.000 1.073 242 L CA 2.100 56.945 54.840 0.008 0.000 0.753 242 L CB -0.682 41.357 42.059 -0.033 0.000 0.890 242 L HN 0.200 nan 8.230 nan 0.000 0.432 243 E N -1.026 119.188 120.200 0.024 0.000 2.106 243 E HA -0.145 4.150 4.350 -0.092 0.000 0.192 243 E C 2.071 178.701 176.600 0.050 0.000 0.984 243 E CA 1.528 57.943 56.400 0.025 0.000 0.806 243 E CB -0.323 29.391 29.700 0.023 0.000 0.750 243 E HN 0.349 nan 8.360 nan 0.000 0.458 244 V N -0.236 119.729 119.914 0.085 0.000 2.295 244 V HA -0.327 3.738 4.120 -0.092 0.000 0.246 244 V C 2.523 178.699 176.094 0.135 0.000 1.049 244 V CA 1.765 64.138 62.300 0.122 0.000 1.024 244 V CB -0.552 31.371 31.823 0.168 0.000 0.648 244 V HN 0.455 nan 8.190 nan 0.000 0.447 245 C N -0.607 118.777 119.300 0.140 0.000 2.442 245 C HA -0.106 4.299 4.460 -0.092 0.000 0.279 245 C C 2.747 177.711 174.990 -0.042 0.000 1.237 245 C CA 0.944 60.025 59.018 0.104 0.000 1.722 245 C CB -0.837 27.004 27.740 0.169 0.000 2.056 245 C HN 0.434 nan 8.230 nan 0.000 0.469 246 V N 0.786 120.681 119.914 -0.031 0.000 2.282 246 V HA -0.289 3.775 4.120 -0.092 0.000 0.249 246 V C 2.505 178.561 176.094 -0.064 0.000 1.057 246 V CA 2.438 64.697 62.300 -0.069 0.000 1.032 246 V CB -0.933 30.862 31.823 -0.046 0.000 0.645 246 V HN 0.547 nan 8.190 nan 0.000 0.447 247 Q N 0.817 120.607 119.800 -0.017 0.000 2.020 247 Q HA -0.105 4.180 4.340 -0.092 0.000 0.202 247 Q C 2.219 178.225 176.000 0.011 0.000 0.982 247 Q CA 2.350 58.155 55.803 0.003 0.000 0.838 247 Q CB -1.075 27.681 28.738 0.031 0.000 0.899 247 Q HN 0.556 nan 8.270 nan 0.000 0.423 248 G N 0.310 109.140 108.800 0.050 0.000 2.418 248 G HA2 -0.204 3.700 3.960 -0.092 0.000 0.217 248 G HA3 -0.204 3.700 3.960 -0.092 0.000 0.217 248 G C 1.464 176.351 174.900 -0.021 0.000 1.158 248 G CA 0.980 46.175 45.100 0.159 0.000 0.771 248 G HN 0.418 nan 8.290 nan 0.000 0.545 249 I N 1.293 121.597 120.570 -0.445 0.000 2.252 249 I HA -0.120 3.995 4.170 -0.092 0.000 0.245 249 I C 3.283 179.261 176.117 -0.232 0.000 1.102 249 I CA 0.840 61.746 61.300 -0.657 0.000 1.385 249 I CB -0.210 37.369 38.000 -0.701 0.000 1.064 249 I HN 0.238 nan 8.210 nan 0.000 0.414 250 A N 0.678 123.413 122.820 -0.141 0.000 1.908 250 A HA -0.241 4.024 4.320 -0.092 0.000 0.218 250 A C 1.972 179.541 177.584 -0.025 0.000 1.181 250 A CA 2.079 54.076 52.037 -0.067 0.000 0.627 250 A CB -0.575 18.395 19.000 -0.050 0.000 0.818 250 A HN 0.351 nan 8.150 nan 0.000 0.445 251 D N 0.025 120.423 120.400 -0.003 0.000 2.117 251 D HA -0.036 4.549 4.640 -0.092 0.000 0.198 251 D C 2.256 178.577 176.300 0.035 0.000 0.982 251 D CA 1.452 55.467 54.000 0.025 0.000 0.828 251 D CB -0.448 40.381 40.800 0.048 0.000 0.967 251 D HN 0.428 nan 8.370 nan 0.000 0.464 252 A N 0.998 123.858 122.820 0.068 0.000 1.902 252 A HA -0.138 4.126 4.320 -0.092 0.000 0.217 252 A C 2.381 179.961 177.584 -0.006 0.000 1.181 252 A CA 0.924 53.010 52.037 0.081 0.000 0.623 252 A CB -0.709 18.438 19.000 0.245 0.000 0.818 252 A HN 0.186 nan 8.150 nan 0.000 0.443 253 I N -1.078 119.485 120.570 -0.011 0.000 2.252 253 I HA -0.251 3.864 4.170 -0.092 0.000 0.245 253 I C 2.732 178.864 176.117 0.025 0.000 1.102 253 I CA 1.327 62.629 61.300 0.003 0.000 1.385 253 I CB -0.376 37.665 38.000 0.068 0.000 1.064 253 I HN 0.274 nan 8.210 nan 0.000 0.414 254 R N 0.523 121.036 120.500 0.022 0.000 2.096 254 R HA -0.207 4.078 4.340 -0.092 0.000 0.235 254 R C 2.249 178.554 176.300 0.009 0.000 1.127 254 R CA 1.512 57.629 56.100 0.028 0.000 0.968 254 R CB -0.262 30.047 30.300 0.016 0.000 0.861 254 R HN 0.428 nan 8.270 nan 0.000 0.440 255 E N 0.417 120.606 120.200 -0.017 0.000 2.072 255 E HA -0.162 4.133 4.350 -0.092 0.000 0.190 255 E C 1.509 178.060 176.600 -0.082 0.000 0.982 255 E CA 0.872 57.251 56.400 -0.035 0.000 0.803 255 E CB 0.299 29.982 29.700 -0.029 0.000 0.755 255 E HN 0.224 nan 8.360 nan 0.000 0.453 256 E N -0.308 119.786 120.200 -0.177 0.000 2.112 256 E HA -0.071 4.224 4.350 -0.092 0.000 0.190 256 E C 0.057 176.428 176.600 -0.380 0.000 0.979 256 E CA 0.632 56.810 56.400 -0.369 0.000 0.814 256 E CB 0.132 29.452 29.700 -0.634 0.000 0.762 256 E HN 0.192 nan 8.360 nan 0.000 0.460 257 F N 2.020 121.956 119.950 -0.023 0.000 2.449 257 F HA 0.290 4.767 4.527 -0.084 0.000 0.329 257 F C -2.117 173.663 175.800 -0.034 0.000 1.245 257 F CA -3.421 54.556 58.000 -0.038 0.000 1.193 257 F CB 0.703 39.673 39.000 -0.050 0.000 1.425 257 F HN -0.200 nan 8.300 nan 0.000 0.544 258 P HA 0.164 nan 4.420 nan 0.000 0.271 258 P C -2.141 175.190 177.300 0.050 0.000 1.218 258 P CA -0.803 62.335 63.100 0.063 0.000 0.780 258 P CB 0.720 32.441 31.700 0.034 0.000 0.901 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.104 63.100 0.007 0.000 0.800 259 P CB 0.000 31.700 31.700 0.000 0.000 0.726