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 1h1r_1_C DATA FIRST_RESID 0 DATA SEQUENCE SMENFQKVEK IGEGTYGVVY KARNKLTGEV VALKKIRLDT ETEGVPSTAI DATA SEQUENCE REISLLKELN HPNIVKLLDV IHTENKLYLV FEFLHQDLKK FMDASALTGI DATA SEQUENCE PLPLIKSYLF QLLQGLAFCH SHRVLHRDLK PQNLLINTEG AIKLADFGLA DATA SEQUENCE RAFGVPVRTY XHEVVTLWYR APEILLGCKY YSTAVDIWSL GCIFAEMVTR DATA SEQUENCE RALFPGDSEI DQLFRIFRTL GTPDEVVWPG VTSMPDYKPS FPKWARQDFS DATA SEQUENCE KVVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPVPHL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.612 174.600 0.020 0.000 1.055 0 S CA 0.000 58.211 58.200 0.018 0.000 1.107 0 S CB 0.000 63.221 63.200 0.034 0.000 0.593 1 M N 2.116 121.704 119.600 -0.020 0.000 2.404 1 M HA 0.335 4.815 4.480 -0.000 0.000 0.271 1 M C 1.460 177.764 176.300 0.006 0.000 1.128 1 M CA 0.336 55.619 55.300 -0.028 0.000 0.982 1 M CB -0.501 31.942 32.600 -0.262 0.000 1.445 1 M HN 0.635 nan 8.290 nan 0.000 0.495 2 E N 0.244 120.429 120.200 -0.025 0.000 2.274 2 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 2 E C 1.041 177.585 176.600 -0.094 0.000 0.996 2 E CA 1.188 57.559 56.400 -0.049 0.000 0.840 2 E CB 0.049 29.721 29.700 -0.046 0.000 0.772 2 E HN 0.269 nan 8.360 nan 0.000 0.491 3 N N -0.206 118.386 118.700 -0.179 0.000 2.461 3 N HA 0.041 4.781 4.740 -0.000 0.000 0.188 3 N C -0.905 174.339 175.510 -0.444 0.000 1.134 3 N CA 0.411 53.257 53.050 -0.340 0.000 0.878 3 N CB 0.147 38.353 38.487 -0.467 0.000 0.972 3 N HN 0.129 nan 8.380 nan 0.000 0.456 4 F N 0.703 120.592 119.950 -0.102 0.000 2.427 4 F HA 0.316 4.843 4.527 -0.000 0.000 0.346 4 F C 0.570 176.307 175.800 -0.104 0.000 1.120 4 F CA -1.022 56.914 58.000 -0.107 0.000 1.033 4 F CB 1.454 40.371 39.000 -0.138 0.000 1.126 4 F HN -0.259 nan 8.300 nan 0.000 0.462 5 Q N 4.046 123.896 119.800 0.083 0.000 2.368 5 Q HA 0.275 4.615 4.340 -0.000 0.000 0.256 5 Q C -0.746 175.267 176.000 0.022 0.000 0.980 5 Q CA -0.514 55.301 55.803 0.020 0.000 0.887 5 Q CB 0.850 29.583 28.738 -0.008 0.000 1.221 5 Q HN 0.440 nan 8.270 nan 0.000 0.458 6 K N 2.850 123.244 120.400 -0.011 0.000 2.412 6 K HA 0.075 4.395 4.320 -0.000 0.000 0.281 6 K C 0.062 176.664 176.600 0.004 0.000 1.027 6 K CA -0.121 56.154 56.287 -0.021 0.000 0.989 6 K CB 0.995 33.435 32.500 -0.100 0.000 0.935 6 K HN 0.536 nan 8.250 nan 0.000 0.475 7 V N 2.341 122.266 119.914 0.019 0.000 2.581 7 V HA -0.033 4.087 4.120 -0.000 0.000 0.240 7 V C 0.349 176.461 176.094 0.031 0.000 1.054 7 V CA 0.948 63.249 62.300 0.002 0.000 1.076 7 V CB -0.126 31.668 31.823 -0.048 0.000 0.748 7 V HN 0.964 nan 8.190 nan 0.000 0.474 8 E N -0.602 119.644 120.200 0.076 0.000 2.389 8 E HA 0.244 4.594 4.350 -0.000 0.000 0.281 8 E C -1.343 175.351 176.600 0.157 0.000 1.072 8 E CA -0.844 55.614 56.400 0.097 0.000 0.845 8 E CB 1.531 31.256 29.700 0.041 0.000 1.239 8 E HN -0.054 nan 8.360 nan 0.000 0.434 9 K N 2.451 122.923 120.400 0.119 0.000 2.205 9 K HA 0.320 4.640 4.320 -0.000 0.000 0.279 9 K C 0.238 176.794 176.600 -0.073 0.000 1.027 9 K CA -0.204 56.054 56.287 -0.048 0.000 0.932 9 K CB 0.886 33.324 32.500 -0.103 0.000 1.032 9 K HN 0.670 nan 8.250 nan 0.000 0.466 10 I N 1.338 121.831 120.570 -0.129 0.000 3.039 10 I HA 0.150 4.320 4.170 -0.000 0.000 0.270 10 I C 1.067 177.117 176.117 -0.112 0.000 1.150 10 I CA 0.379 61.636 61.300 -0.073 0.000 1.448 10 I CB 0.480 38.462 38.000 -0.030 0.000 1.197 10 I HN 0.821 nan 8.210 nan 0.000 0.450 11 G N 0.595 109.287 108.800 -0.180 0.000 2.336 11 G HA2 0.150 4.110 3.960 -0.000 0.000 0.300 11 G HA3 0.150 4.110 3.960 -0.000 0.000 0.300 11 G C -1.688 173.102 174.900 -0.184 0.000 1.375 11 G CA -0.773 44.232 45.100 -0.159 0.000 0.885 11 G HN -0.004 nan 8.290 nan 0.000 0.599 12 E N -0.580 119.534 120.200 -0.144 0.000 2.151 12 E HA 0.589 4.939 4.350 -0.000 0.000 0.275 12 E C 0.693 177.221 176.600 -0.121 0.000 0.936 12 E CA 0.198 56.518 56.400 -0.133 0.000 0.777 12 E CB 1.756 31.398 29.700 -0.098 0.000 1.108 12 E HN 0.777 nan 8.360 nan 0.000 0.401 13 G N 0.831 109.547 108.800 -0.140 0.000 2.940 13 G HA2 0.040 4.000 3.960 -0.000 0.000 0.164 13 G HA3 0.040 4.000 3.960 -0.000 0.000 0.164 13 G C 0.709 175.560 174.900 -0.082 0.000 1.326 13 G CA -0.234 44.790 45.100 -0.126 0.000 1.020 13 G HN 0.491 nan 8.290 nan 0.000 0.586 14 T N -0.276 114.248 114.554 -0.049 0.000 2.881 14 T HA 0.028 4.378 4.350 -0.000 0.000 0.270 14 T C -0.043 174.749 174.700 0.153 0.000 1.068 14 T CA 2.053 64.182 62.100 0.048 0.000 1.131 14 T CB -0.581 68.349 68.868 0.104 0.000 0.871 14 T HN 0.592 nan 8.240 nan 0.000 0.479 15 Y N -1.967 118.317 120.300 -0.027 0.000 2.474 15 Y HA 0.513 5.063 4.550 -0.000 0.000 0.326 15 Y C -0.066 175.822 175.900 -0.019 0.000 1.160 15 Y CA -1.111 56.978 58.100 -0.019 0.000 1.056 15 Y CB 0.619 39.073 38.460 -0.011 0.000 1.330 15 Y HN 0.260 nan 8.280 nan 0.000 0.447 16 G N 0.885 109.650 108.800 -0.059 0.000 2.796 16 G HA2 0.128 4.088 3.960 -0.000 0.000 0.226 16 G HA3 0.128 4.088 3.960 -0.000 0.000 0.226 16 G C -1.463 173.356 174.900 -0.135 0.000 1.381 16 G CA -0.453 44.578 45.100 -0.114 0.000 0.867 16 G HN 1.482 nan 8.290 nan 0.000 0.552 17 V N -1.287 118.559 119.914 -0.113 0.000 2.715 17 V HA 0.761 4.881 4.120 -0.000 0.000 0.310 17 V C 0.367 176.331 176.094 -0.216 0.000 1.054 17 V CA -0.907 61.268 62.300 -0.207 0.000 0.928 17 V CB 1.772 33.435 31.823 -0.266 0.000 1.007 17 V HN 1.116 nan 8.190 nan 0.000 0.437 18 V N 3.699 123.415 119.914 -0.330 0.000 2.487 18 V HA 0.557 4.677 4.120 -0.000 0.000 0.298 18 V C -1.113 174.801 176.094 -0.301 0.000 1.028 18 V CA -0.534 61.660 62.300 -0.177 0.000 0.860 18 V CB 1.396 33.141 31.823 -0.130 0.000 0.991 18 V HN 0.786 nan 8.190 nan 0.000 0.427 19 Y N 2.152 122.480 120.300 0.047 0.000 2.549 19 Y HA 0.553 5.103 4.550 -0.000 0.000 0.339 19 Y C 0.262 176.198 175.900 0.060 0.000 1.053 19 Y CA -1.062 57.066 58.100 0.046 0.000 1.105 19 Y CB 1.561 40.047 38.460 0.043 0.000 1.258 19 Y HN 0.451 nan 8.280 nan 0.000 0.478 20 K N 1.624 122.143 120.400 0.199 0.000 2.211 20 K HA 0.825 5.145 4.320 -0.000 0.000 0.275 20 K C -1.271 175.344 176.600 0.025 0.000 1.024 20 K CA -0.297 56.013 56.287 0.038 0.000 0.887 20 K CB 0.633 33.057 32.500 -0.127 0.000 1.084 20 K HN 0.841 nan 8.250 nan 0.000 0.463 21 A N 4.034 126.850 122.820 -0.007 0.000 2.527 21 A HA 0.605 4.925 4.320 -0.000 0.000 0.293 21 A C -1.438 176.170 177.584 0.041 0.000 1.117 21 A CA -0.933 51.121 52.037 0.030 0.000 0.723 21 A CB 1.578 20.611 19.000 0.056 0.000 1.313 21 A HN 0.818 nan 8.150 nan 0.000 0.411 22 R N 1.405 121.951 120.500 0.077 0.000 2.513 22 R HA 0.268 4.608 4.340 -0.000 0.000 0.301 22 R C -1.103 175.243 176.300 0.076 0.000 0.968 22 R CA -0.652 55.481 56.100 0.056 0.000 0.872 22 R CB 1.057 31.349 30.300 -0.013 0.000 1.177 22 R HN 0.826 nan 8.270 nan 0.000 0.444 23 N N 3.751 122.475 118.700 0.041 0.000 2.427 23 N HA -0.026 4.714 4.740 -0.000 0.000 0.269 23 N C 0.043 175.452 175.510 -0.168 0.000 1.235 23 N CA 0.463 53.387 53.050 -0.211 0.000 0.934 23 N CB 1.003 39.376 38.487 -0.191 0.000 1.121 23 N HN 0.636 nan 8.380 nan 0.000 0.480 24 K N 3.183 123.466 120.400 -0.196 0.000 2.211 24 K HA -0.043 4.277 4.320 -0.000 0.000 0.203 24 K C 1.530 178.059 176.600 -0.118 0.000 1.050 24 K CA 0.970 57.180 56.287 -0.128 0.000 0.945 24 K CB 0.303 32.733 32.500 -0.117 0.000 0.732 24 K HN 0.516 nan 8.250 nan 0.000 0.451 25 L N 0.133 121.266 121.223 -0.151 0.000 2.168 25 L HA -0.069 4.271 4.340 -0.000 0.000 0.203 25 L C 2.499 179.317 176.870 -0.087 0.000 1.078 25 L CA 1.276 56.049 54.840 -0.112 0.000 0.780 25 L CB -0.333 41.651 42.059 -0.125 0.000 0.939 25 L HN 0.295 nan 8.230 nan 0.000 0.451 26 T N -4.589 109.911 114.554 -0.090 0.000 3.037 26 T HA 0.218 4.568 4.350 -0.000 0.000 0.252 26 T C 1.489 176.166 174.700 -0.038 0.000 1.073 26 T CA 0.559 62.625 62.100 -0.056 0.000 1.091 26 T CB 0.702 69.541 68.868 -0.048 0.000 0.935 26 T HN 0.394 nan 8.240 nan 0.000 0.488 27 G N 1.395 110.168 108.800 -0.045 0.000 2.159 27 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.256 27 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.256 27 G C -0.171 174.726 174.900 -0.006 0.000 0.977 27 G CA 0.248 45.332 45.100 -0.027 0.000 0.652 27 G HN 0.867 nan 8.290 nan 0.000 0.531 28 E N 0.255 120.460 120.200 0.008 0.000 2.360 28 E HA 0.414 4.764 4.350 -0.000 0.000 0.269 28 E C 0.133 176.771 176.600 0.063 0.000 1.022 28 E CA -0.444 55.984 56.400 0.047 0.000 0.887 28 E CB 0.773 30.517 29.700 0.074 0.000 0.990 28 E HN 0.112 nan 8.360 nan 0.000 0.426 29 V N 6.099 126.043 119.914 0.050 0.000 2.383 29 V HA 0.253 4.373 4.120 -0.000 0.000 0.275 29 V C 0.184 176.330 176.094 0.087 0.000 1.036 29 V CA -0.360 61.933 62.300 -0.012 0.000 0.889 29 V CB 0.939 32.672 31.823 -0.149 0.000 0.985 29 V HN 0.556 nan 8.190 nan 0.000 0.459 30 V N 2.502 122.479 119.914 0.105 0.000 3.158 30 V HA 1.025 5.145 4.120 -0.000 0.000 0.315 30 V C -0.041 176.197 176.094 0.241 0.000 1.148 30 V CA -1.113 61.309 62.300 0.203 0.000 1.042 30 V CB 2.005 33.922 31.823 0.157 0.000 1.101 30 V HN 0.916 nan 8.190 nan 0.000 0.448 31 A N 1.961 124.967 122.820 0.310 0.000 2.271 31 A HA 0.832 5.152 4.320 -0.000 0.000 0.317 31 A C -0.651 177.082 177.584 0.248 0.000 1.245 31 A CA -0.606 51.611 52.037 0.300 0.000 0.857 31 A CB 0.398 19.554 19.000 0.261 0.000 1.175 31 A HN 0.891 nan 8.150 nan 0.000 0.512 32 L N 2.864 124.211 121.223 0.207 0.000 2.272 32 L HA 0.425 4.765 4.340 -0.000 0.000 0.289 32 L C 0.445 177.494 176.870 0.298 0.000 1.032 32 L CA -0.461 54.502 54.840 0.205 0.000 0.810 32 L CB 1.490 43.622 42.059 0.121 0.000 1.205 32 L HN 0.724 nan 8.230 nan 0.000 0.422 33 K N 4.932 125.502 120.400 0.284 0.000 2.262 33 K HA 0.226 4.546 4.320 -0.000 0.000 0.282 33 K C -0.514 176.152 176.600 0.110 0.000 1.066 33 K CA -0.584 55.804 56.287 0.169 0.000 0.901 33 K CB 0.948 33.527 32.500 0.133 0.000 1.089 33 K HN 0.448 nan 8.250 nan 0.000 0.476 34 K N 5.937 126.388 120.400 0.085 0.000 2.248 34 K HA 0.217 4.537 4.320 -0.000 0.000 0.281 34 K C -0.906 175.598 176.600 -0.160 0.000 1.054 34 K CA -0.410 55.761 56.287 -0.194 0.000 0.903 34 K CB 0.520 32.993 32.500 -0.045 0.000 1.077 34 K HN 0.571 nan 8.250 nan 0.000 0.474 35 I N 5.603 126.050 120.570 -0.205 0.000 2.390 35 I HA 0.256 4.426 4.170 -0.000 0.000 0.283 35 I C 0.048 176.131 176.117 -0.058 0.000 1.016 35 I CA -0.700 60.578 61.300 -0.035 0.000 1.151 35 I CB 1.400 39.453 38.000 0.089 0.000 1.293 35 I HN 0.439 nan 8.210 nan 0.000 0.458 36 R N 6.147 126.636 120.500 -0.019 0.000 2.404 36 R HA 0.191 4.531 4.340 -0.000 0.000 0.315 36 R C 0.349 176.656 176.300 0.010 0.000 1.032 36 R CA 0.168 56.262 56.100 -0.011 0.000 0.992 36 R CB 0.715 31.019 30.300 0.008 0.000 0.959 36 R HN 0.685 nan 8.270 nan 0.000 0.428 37 L N 1.560 122.790 121.223 0.012 0.000 2.416 37 L HA 0.068 4.408 4.340 -0.000 0.000 0.188 37 L C 0.817 177.701 176.870 0.024 0.000 1.145 37 L CA 0.060 54.916 54.840 0.026 0.000 0.826 37 L CB -0.026 42.063 42.059 0.050 0.000 1.064 37 L HN 0.673 nan 8.230 nan 0.000 0.490 38 D N -1.278 119.137 120.400 0.025 0.000 4.023 38 D HA -0.176 4.464 4.640 -0.000 0.000 0.192 38 D C -0.221 176.091 176.300 0.020 0.000 0.877 38 D CA 1.646 55.658 54.000 0.021 0.000 2.185 38 D CB -0.555 40.255 40.800 0.017 0.000 1.159 38 D HN 0.406 nan 8.370 nan 0.000 0.481 39 T N -0.149 114.417 114.554 0.019 0.000 0.825 39 T HA 0.176 4.526 4.350 -0.000 0.000 0.763 39 T C -1.152 173.556 174.700 0.012 0.000 1.009 39 T CA 0.426 62.535 62.100 0.016 0.000 3.989 39 T CB -0.428 68.448 68.868 0.014 0.000 2.297 39 T HN 0.538 nan 8.240 nan 0.000 0.404 40 E N -0.244 119.963 120.200 0.010 0.000 2.106 40 E HA -0.154 4.196 4.350 -0.000 0.000 0.175 40 E C 0.474 177.078 176.600 0.008 0.000 1.448 40 E CA 1.679 58.084 56.400 0.008 0.000 0.672 40 E CB -2.054 27.650 29.700 0.007 0.000 1.057 40 E HN 0.896 nan 8.360 nan 0.000 0.321 41 T N -1.939 112.620 114.554 0.008 0.000 2.636 41 T HA 0.224 4.574 4.350 -0.000 0.000 0.232 41 T C 0.521 175.225 174.700 0.005 0.000 1.011 41 T CA -0.723 61.381 62.100 0.007 0.000 1.264 41 T CB 0.359 69.231 68.868 0.008 0.000 1.814 41 T HN 0.028 nan 8.240 nan 0.000 0.433 42 E N 0.835 121.037 120.200 0.003 0.000 2.447 42 E HA 0.336 4.686 4.350 -0.000 0.000 0.195 42 E C 1.170 177.771 176.600 0.000 0.000 1.028 42 E CA 0.796 57.196 56.400 -0.000 0.000 0.876 42 E CB 0.318 30.014 29.700 -0.006 0.000 0.885 42 E HN 0.841 nan 8.360 nan 0.000 0.500 43 G N 1.000 109.804 108.800 0.006 0.000 2.498 43 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.245 43 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.245 43 G C 0.010 174.914 174.900 0.007 0.000 1.204 43 G CA -0.170 44.938 45.100 0.014 0.000 0.933 43 G HN 0.089 nan 8.290 nan 0.000 0.574 44 V N 4.170 124.088 119.914 0.006 0.000 2.521 44 V HA 0.402 4.522 4.120 -0.000 0.000 0.286 44 V C -1.020 175.042 176.094 -0.054 0.000 1.034 44 V CA -0.245 62.044 62.300 -0.019 0.000 1.045 44 V CB 0.851 32.659 31.823 -0.026 0.000 0.974 44 V HN 0.707 nan 8.190 nan 0.000 0.480 45 P HA 0.105 nan 4.420 nan 0.000 0.271 45 P C 0.897 178.095 177.300 -0.169 0.000 1.218 45 P CA -0.121 62.897 63.100 -0.135 0.000 0.780 45 P CB 0.823 32.409 31.700 -0.190 0.000 0.901 46 S N 0.911 116.526 115.700 -0.142 0.000 2.419 46 S HA -0.163 4.307 4.470 -0.000 0.000 0.233 46 S C 1.606 176.096 174.600 -0.183 0.000 1.016 46 S CA 1.741 59.868 58.200 -0.122 0.000 0.974 46 S CB -1.716 61.438 63.200 -0.075 0.000 0.786 46 S HN 0.629 nan 8.310 nan 0.000 0.492 47 T N 0.110 114.472 114.554 -0.321 0.000 2.821 47 T HA 0.191 4.541 4.350 -0.000 0.000 0.267 47 T C 1.993 176.434 174.700 -0.432 0.000 1.046 47 T CA 0.992 62.837 62.100 -0.425 0.000 1.139 47 T CB -0.779 67.654 68.868 -0.725 0.000 0.871 47 T HN 0.568 nan 8.240 nan 0.000 0.454 48 A N 1.239 123.749 122.820 -0.517 0.000 1.930 48 A HA 0.258 4.578 4.320 -0.000 0.000 0.215 48 A C 2.363 179.911 177.584 -0.059 0.000 1.176 48 A CA 0.737 52.681 52.037 -0.155 0.000 0.632 48 A CB -0.733 18.237 19.000 -0.051 0.000 0.819 48 A HN 0.528 nan 8.150 nan 0.000 0.445 49 I N -0.757 119.755 120.570 -0.098 0.000 2.226 49 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 49 I C 2.831 178.927 176.117 -0.035 0.000 1.100 49 I CA 1.378 62.641 61.300 -0.062 0.000 1.374 49 I CB -0.250 37.712 38.000 -0.063 0.000 1.057 49 I HN 0.313 nan 8.210 nan 0.000 0.413 50 R N 0.284 120.764 120.500 -0.034 0.000 2.062 50 R HA -0.194 4.146 4.340 -0.000 0.000 0.231 50 R C 2.268 178.591 176.300 0.039 0.000 1.136 50 R CA 1.573 57.673 56.100 -0.000 0.000 0.948 50 R CB -0.360 29.940 30.300 -0.001 0.000 0.845 50 R HN 0.356 nan 8.270 nan 0.000 0.430 51 E N 0.873 121.120 120.200 0.078 0.000 2.085 51 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 51 E C 1.850 178.494 176.600 0.073 0.000 0.994 51 E CA 1.283 57.769 56.400 0.144 0.000 0.801 51 E CB 0.007 29.875 29.700 0.281 0.000 0.743 51 E HN 0.289 nan 8.360 nan 0.000 0.453 52 I N 0.673 121.268 120.570 0.041 0.000 2.277 52 I HA -0.221 3.949 4.170 -0.000 0.000 0.243 52 I C 2.688 178.787 176.117 -0.029 0.000 1.094 52 I CA 1.101 62.395 61.300 -0.009 0.000 1.393 52 I CB -0.270 37.712 38.000 -0.031 0.000 1.078 52 I HN 0.185 nan 8.210 nan 0.000 0.417 53 S N 1.495 117.183 115.700 -0.021 0.000 2.368 53 S HA -0.117 4.353 4.470 -0.000 0.000 0.225 53 S C 1.977 176.561 174.600 -0.026 0.000 1.030 53 S CA 0.990 59.176 58.200 -0.023 0.000 0.999 53 S CB -0.891 62.299 63.200 -0.017 0.000 0.844 53 S HN 0.390 nan 8.310 nan 0.000 0.459 54 L N -0.111 121.099 121.223 -0.021 0.000 2.109 54 L HA 0.113 4.453 4.340 -0.000 0.000 0.207 54 L C 2.506 179.318 176.870 -0.097 0.000 1.086 54 L CA 0.490 55.312 54.840 -0.030 0.000 0.760 54 L CB -0.562 41.510 42.059 0.021 0.000 0.910 54 L HN 0.262 nan 8.230 nan 0.000 0.437 55 L N 0.030 121.168 121.223 -0.141 0.000 2.291 55 L HA -0.108 4.232 4.340 -0.000 0.000 0.214 55 L C 2.401 179.195 176.870 -0.127 0.000 1.120 55 L CA 1.568 56.280 54.840 -0.214 0.000 0.799 55 L CB -0.591 41.352 42.059 -0.195 0.000 0.925 55 L HN 0.129 nan 8.230 nan 0.000 0.446 56 K N -0.566 119.783 120.400 -0.086 0.000 2.097 56 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 56 K C 1.768 178.342 176.600 -0.043 0.000 1.050 56 K CA 1.488 57.737 56.287 -0.063 0.000 0.938 56 K CB 0.009 32.480 32.500 -0.049 0.000 0.718 56 K HN 0.482 nan 8.250 nan 0.000 0.442 57 E N 0.754 120.933 120.200 -0.036 0.000 2.158 57 E HA -0.054 4.296 4.350 -0.000 0.000 0.191 57 E C 0.328 176.924 176.600 -0.007 0.000 0.982 57 E CA 0.385 56.777 56.400 -0.013 0.000 0.823 57 E CB -0.006 29.692 29.700 -0.003 0.000 0.766 57 E HN 0.204 nan 8.360 nan 0.000 0.468 58 L N 3.235 124.444 121.223 -0.024 0.000 2.401 58 L HA 0.148 4.488 4.340 -0.000 0.000 0.283 58 L C 0.164 177.027 176.870 -0.011 0.000 1.151 58 L CA -0.207 54.668 54.840 0.058 0.000 0.942 58 L CB -0.352 41.692 42.059 -0.025 0.000 1.283 58 L HN 0.100 nan 8.230 nan 0.000 0.442 59 N N 3.492 122.181 118.700 -0.019 0.000 2.511 59 N HA 0.255 4.995 4.740 -0.000 0.000 0.249 59 N C -1.182 174.115 175.510 -0.355 0.000 0.971 59 N CA -0.499 52.471 53.050 -0.133 0.000 0.938 59 N CB 0.850 39.303 38.487 -0.057 0.000 1.131 59 N HN 0.596 nan 8.380 nan 0.000 0.505 60 H N 2.936 121.702 119.070 -0.507 0.000 3.079 60 H HA 0.296 4.852 4.556 0.000 0.000 0.356 60 H C -2.017 173.117 175.328 -0.323 0.000 1.221 60 H CA -1.127 54.548 56.048 -0.622 0.000 1.185 60 H CB 2.085 31.182 29.762 -1.109 0.000 1.882 60 H HN 0.301 nan 8.280 nan 0.000 0.543 61 P HA -0.108 nan 4.420 nan 0.000 0.221 61 P C -0.219 177.034 177.300 -0.079 0.000 1.145 61 P CA 1.266 64.208 63.100 -0.263 0.000 0.795 61 P CB 0.279 31.790 31.700 -0.316 0.000 0.775 62 N N -0.792 117.983 118.700 0.125 0.000 2.251 62 N HA 0.226 4.966 4.740 -0.000 0.000 0.217 62 N C 0.059 175.618 175.510 0.082 0.000 1.124 62 N CA -0.140 52.974 53.050 0.108 0.000 0.843 62 N CB 0.193 38.744 38.487 0.106 0.000 1.024 62 N HN 0.171 nan 8.380 nan 0.000 0.501 63 I N 1.567 122.182 120.570 0.076 0.000 2.389 63 I HA 0.208 4.378 4.170 -0.000 0.000 0.288 63 I C 0.264 176.408 176.117 0.045 0.000 0.999 63 I CA -1.374 59.975 61.300 0.082 0.000 1.129 63 I CB 1.545 39.568 38.000 0.037 0.000 1.288 63 I HN -0.136 nan 8.210 nan 0.000 0.444 64 V N 3.166 123.131 119.914 0.085 0.000 2.752 64 V HA 0.009 4.129 4.120 -0.000 0.000 0.306 64 V C 0.325 176.482 176.094 0.104 0.000 1.099 64 V CA -0.243 62.099 62.300 0.071 0.000 1.240 64 V CB 0.036 31.890 31.823 0.051 0.000 0.887 64 V HN 0.792 nan 8.190 nan 0.000 0.499 65 K N 3.505 123.974 120.400 0.115 0.000 2.276 65 K HA 0.445 4.765 4.320 -0.000 0.000 0.285 65 K C -0.636 176.043 176.600 0.132 0.000 1.062 65 K CA -0.842 55.495 56.287 0.084 0.000 0.918 65 K CB 1.039 33.561 32.500 0.037 0.000 1.055 65 K HN 0.752 nan 8.250 nan 0.000 0.477 66 L N 6.992 128.214 121.223 -0.002 0.000 2.342 66 L HA 0.140 4.480 4.340 -0.000 0.000 0.285 66 L C 0.329 177.083 176.870 -0.193 0.000 1.095 66 L CA 0.419 55.100 54.840 -0.265 0.000 0.843 66 L CB 0.413 42.290 42.059 -0.303 0.000 1.201 66 L HN 0.802 nan 8.230 nan 0.000 0.445 67 L N 2.649 123.760 121.223 -0.188 0.000 2.162 67 L HA 0.264 4.604 4.340 -0.000 0.000 0.205 67 L C 0.243 177.062 176.870 -0.086 0.000 1.086 67 L CA 0.436 55.224 54.840 -0.087 0.000 0.778 67 L CB -0.109 41.940 42.059 -0.017 0.000 0.928 67 L HN 0.596 nan 8.230 nan 0.000 0.446 68 D N -1.908 118.411 120.400 -0.134 0.000 2.623 68 D HA 0.362 5.002 4.640 -0.000 0.000 0.241 68 D C -1.490 174.741 176.300 -0.116 0.000 1.241 68 D CA -0.263 53.689 54.000 -0.081 0.000 0.788 68 D CB 2.715 43.513 40.800 -0.004 0.000 1.413 68 D HN -0.337 nan 8.370 nan 0.000 0.429 69 V N 2.609 122.489 119.914 -0.057 0.000 2.407 69 V HA 0.506 4.626 4.120 -0.000 0.000 0.291 69 V C -0.049 176.068 176.094 0.038 0.000 1.018 69 V CA -0.551 61.726 62.300 -0.037 0.000 0.842 69 V CB 1.362 33.154 31.823 -0.051 0.000 0.996 69 V HN 0.427 nan 8.190 nan 0.000 0.426 70 I N 4.480 125.103 120.570 0.089 0.000 2.371 70 I HA 0.339 4.509 4.170 -0.000 0.000 0.282 70 I C 0.061 176.312 176.117 0.223 0.000 1.031 70 I CA -0.156 61.229 61.300 0.141 0.000 1.180 70 I CB 0.652 38.718 38.000 0.111 0.000 1.336 70 I HN 0.643 nan 8.210 nan 0.000 0.467 71 H N 5.746 124.862 119.070 0.076 0.000 2.741 71 H HA 0.365 4.921 4.556 -0.000 0.000 0.282 71 H C -0.367 174.999 175.328 0.062 0.000 1.122 71 H CA -0.364 55.722 56.048 0.062 0.000 1.293 71 H CB 0.618 30.401 29.762 0.035 0.000 1.415 71 H HN 0.479 nan 8.280 nan 0.000 0.472 72 T N 2.547 117.237 114.554 0.228 0.000 2.923 72 T HA -0.035 4.315 4.350 -0.000 0.000 0.281 72 T C 1.472 176.178 174.700 0.011 0.000 0.995 72 T CA -0.723 61.428 62.100 0.084 0.000 0.985 72 T CB 1.550 70.502 68.868 0.141 0.000 1.114 72 T HN 0.802 nan 8.240 nan 0.000 0.548 73 E N 0.822 121.014 120.200 -0.014 0.000 2.150 73 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 73 E C 1.198 177.810 176.600 0.020 0.000 0.985 73 E CA 1.721 58.104 56.400 -0.028 0.000 0.814 73 E CB -0.170 29.513 29.700 -0.028 0.000 0.752 73 E HN 0.712 nan 8.360 nan 0.000 0.466 74 N N -0.054 118.671 118.700 0.042 0.000 2.258 74 N HA 0.036 4.776 4.740 -0.000 0.000 0.183 74 N C 0.255 175.794 175.510 0.048 0.000 1.029 74 N CA 0.412 53.489 53.050 0.045 0.000 0.857 74 N CB 0.142 38.657 38.487 0.047 0.000 1.008 74 N HN -0.103 nan 8.380 nan 0.000 0.433 75 K N -0.451 119.986 120.400 0.061 0.000 2.480 75 K HA 0.498 4.818 4.320 -0.000 0.000 0.258 75 K C -1.928 174.699 176.600 0.044 0.000 0.990 75 K CA -0.857 55.427 56.287 -0.005 0.000 0.857 75 K CB 2.536 34.971 32.500 -0.108 0.000 1.384 75 K HN -0.121 nan 8.250 nan 0.000 0.446 76 L N 2.075 123.256 121.223 -0.070 0.000 2.356 76 L HA 0.462 4.802 4.340 -0.000 0.000 0.277 76 L C -1.808 174.967 176.870 -0.158 0.000 0.996 76 L CA -0.323 54.501 54.840 -0.027 0.000 0.822 76 L CB 0.940 42.969 42.059 -0.049 0.000 1.256 76 L HN 0.505 nan 8.230 nan 0.000 0.413 77 Y N 4.888 125.196 120.300 0.012 0.000 2.364 77 Y HA 0.613 5.163 4.550 -0.000 0.000 0.340 77 Y C -0.485 175.375 175.900 -0.066 0.000 0.975 77 Y CA -0.672 57.416 58.100 -0.020 0.000 1.089 77 Y CB 1.709 40.131 38.460 -0.063 0.000 1.192 77 Y HN 0.333 nan 8.280 nan 0.000 0.454 78 L N 4.473 125.743 121.223 0.077 0.000 2.287 78 L HA 0.569 4.909 4.340 -0.000 0.000 0.287 78 L C -0.845 175.922 176.870 -0.171 0.000 1.022 78 L CA -1.118 53.650 54.840 -0.120 0.000 0.814 78 L CB 1.202 43.163 42.059 -0.164 0.000 1.217 78 L HN 0.299 nan 8.230 nan 0.000 0.420 79 V N 3.953 123.692 119.914 -0.291 0.000 2.348 79 V HA 0.380 4.500 4.120 -0.000 0.000 0.270 79 V C -0.216 175.717 176.094 -0.268 0.000 1.037 79 V CA -0.107 62.057 62.300 -0.226 0.000 0.872 79 V CB 0.508 32.202 31.823 -0.215 0.000 1.002 79 V HN 0.398 nan 8.190 nan 0.000 0.464 80 F N 2.287 122.236 119.950 -0.002 0.000 2.523 80 F HA 0.482 5.009 4.527 -0.000 0.000 0.329 80 F C 0.812 176.645 175.800 0.054 0.000 1.061 80 F CA -1.120 56.890 58.000 0.017 0.000 0.967 80 F CB 1.236 40.244 39.000 0.013 0.000 1.218 80 F HN 0.591 nan 8.300 nan 0.000 0.480 81 E N 0.941 121.300 120.200 0.264 0.000 2.415 81 E HA 0.051 4.401 4.350 -0.000 0.000 0.262 81 E C -1.205 175.525 176.600 0.217 0.000 1.038 81 E CA -0.316 56.203 56.400 0.197 0.000 0.921 81 E CB 0.671 30.445 29.700 0.123 0.000 0.950 81 E HN 0.469 nan 8.360 nan 0.000 0.438 82 F N 3.231 123.226 119.950 0.075 0.000 2.411 82 F HA 0.358 4.885 4.527 -0.000 0.000 0.350 82 F C -1.066 174.751 175.800 0.027 0.000 1.114 82 F CA -0.703 57.324 58.000 0.046 0.000 1.135 82 F CB 0.574 39.602 39.000 0.047 0.000 1.120 82 F HN 0.403 nan 8.300 nan 0.000 0.495 83 L N 5.933 126.592 121.223 -0.941 0.000 2.331 83 L HA 0.273 4.613 4.340 -0.000 0.000 0.275 83 L C 1.146 177.443 176.870 -0.956 0.000 1.022 83 L CA -0.592 53.848 54.840 -0.666 0.000 0.812 83 L CB 1.542 43.375 42.059 -0.376 0.000 1.257 83 L HN 0.762 nan 8.230 nan 0.000 0.435 84 H N 1.351 120.152 119.070 -0.447 0.000 2.352 84 H HA -0.112 4.444 4.556 -0.000 0.000 0.299 84 H C 0.126 175.335 175.328 -0.198 0.000 1.097 84 H CA 1.998 57.917 56.048 -0.214 0.000 1.311 84 H CB 0.423 30.146 29.762 -0.064 0.000 1.377 84 H HN 0.628 nan 8.280 nan 0.000 0.504 85 Q N -0.513 119.186 119.800 -0.168 0.000 2.943 85 Q HA 0.133 4.473 4.340 -0.000 0.000 0.305 85 Q C -1.784 174.155 176.000 -0.102 0.000 0.873 85 Q CA -0.635 55.088 55.803 -0.133 0.000 0.773 85 Q CB 1.068 29.809 28.738 0.004 0.000 1.501 85 Q HN 0.278 nan 8.270 nan 0.000 0.442 86 D N 0.324 120.680 120.400 -0.072 0.000 2.312 86 D HA 0.227 4.867 4.640 -0.000 0.000 0.248 86 D C 0.713 177.014 176.300 0.002 0.000 1.086 86 D CA -0.777 53.180 54.000 -0.071 0.000 0.948 86 D CB 1.025 41.779 40.800 -0.076 0.000 1.162 86 D HN 0.503 nan 8.370 nan 0.000 0.446 87 L N 0.790 122.000 121.223 -0.022 0.000 2.083 87 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 87 L C 2.057 179.029 176.870 0.170 0.000 1.083 87 L CA 1.860 56.747 54.840 0.079 0.000 0.752 87 L CB -0.780 41.282 42.059 0.006 0.000 0.899 87 L HN 0.658 nan 8.230 nan 0.000 0.433 88 K N -0.391 120.060 120.400 0.086 0.000 2.032 88 K HA -0.230 4.090 4.320 -0.000 0.000 0.209 88 K C 2.044 178.698 176.600 0.091 0.000 1.048 88 K CA 1.876 58.212 56.287 0.082 0.000 0.927 88 K CB -0.039 32.485 32.500 0.040 0.000 0.712 88 K HN 0.337 nan 8.250 nan 0.000 0.441 89 K N -0.460 119.996 120.400 0.092 0.000 2.217 89 K HA -0.118 4.202 4.320 -0.000 0.000 0.202 89 K C 1.926 178.624 176.600 0.164 0.000 1.051 89 K CA 1.020 57.367 56.287 0.099 0.000 0.952 89 K CB -0.197 32.350 32.500 0.078 0.000 0.736 89 K HN 0.120 nan 8.250 nan 0.000 0.453 90 F N 1.860 121.848 119.950 0.064 0.000 2.102 90 F HA -0.133 4.394 4.527 0.000 0.000 0.298 90 F C 2.008 177.866 175.800 0.097 0.000 1.105 90 F CA 1.445 59.503 58.000 0.097 0.000 1.239 90 F CB -0.224 38.847 39.000 0.118 0.000 0.991 90 F HN -0.118 nan 8.300 nan 0.000 0.474 91 M N 0.165 119.743 119.600 -0.037 0.000 2.080 91 M HA -0.255 4.225 4.480 -0.000 0.000 0.260 91 M C 1.842 178.073 176.300 -0.116 0.000 1.068 91 M CA 2.121 57.345 55.300 -0.127 0.000 1.109 91 M CB -0.644 31.974 32.600 0.031 0.000 1.342 91 M HN 0.048 nan 8.290 nan 0.000 0.405 92 D N 0.471 120.852 120.400 -0.032 0.000 2.104 92 D HA -0.129 4.511 4.640 -0.000 0.000 0.194 92 D C 1.916 178.193 176.300 -0.038 0.000 0.994 92 D CA 1.759 55.748 54.000 -0.017 0.000 0.830 92 D CB -0.321 40.490 40.800 0.018 0.000 0.959 92 D HN 0.380 nan 8.370 nan 0.000 0.452 93 A N -0.044 122.753 122.820 -0.038 0.000 2.121 93 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 93 A C 2.309 179.836 177.584 -0.095 0.000 1.154 93 A CA 1.298 53.321 52.037 -0.024 0.000 0.679 93 A CB -0.256 18.774 19.000 0.050 0.000 0.795 93 A HN 0.120 nan 8.150 nan 0.000 0.458 94 S N -1.096 114.479 115.700 -0.210 0.000 2.501 94 S HA 0.245 4.715 4.470 -0.000 0.000 0.220 94 S C 2.170 176.689 174.600 -0.135 0.000 0.997 94 S CA 0.678 58.731 58.200 -0.244 0.000 0.919 94 S CB -0.272 62.672 63.200 -0.426 0.000 0.778 94 S HN 0.790 nan 8.310 nan 0.000 0.523 95 A N 2.099 124.862 122.820 -0.095 0.000 1.916 95 A HA -0.240 4.080 4.320 -0.000 0.000 0.224 95 A C 1.883 179.436 177.584 -0.052 0.000 1.366 95 A CA 2.009 54.009 52.037 -0.060 0.000 0.692 95 A CB -1.047 17.931 19.000 -0.037 0.000 0.841 95 A HN 0.549 nan 8.150 nan 0.000 0.480 96 L N -1.972 119.224 121.223 -0.046 0.000 2.270 96 L HA -0.036 4.304 4.340 -0.000 0.000 0.210 96 L C 2.287 179.131 176.870 -0.043 0.000 1.104 96 L CA 1.478 56.295 54.840 -0.038 0.000 0.804 96 L CB -0.486 41.556 42.059 -0.029 0.000 0.937 96 L HN 0.416 nan 8.230 nan 0.000 0.450 97 T N -1.051 113.470 114.554 -0.054 0.000 3.023 97 T HA 0.345 4.694 4.350 -0.000 0.000 0.249 97 T C 0.877 175.544 174.700 -0.054 0.000 1.050 97 T CA 0.574 62.643 62.100 -0.052 0.000 1.088 97 T CB 0.566 69.400 68.868 -0.057 0.000 0.946 97 T HN 0.496 nan 8.240 nan 0.000 0.480 98 G N 1.499 110.257 108.800 -0.071 0.000 2.746 98 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.685 98 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.685 98 G C -0.847 174.015 174.900 -0.063 0.000 1.350 98 G CA -0.931 44.132 45.100 -0.061 0.000 0.837 98 G HN 0.429 nan 8.290 nan 0.000 0.564 99 I N 2.378 122.932 120.570 -0.026 0.000 2.354 99 I HA 0.350 4.520 4.170 -0.000 0.000 0.292 99 I C -1.567 174.582 176.117 0.052 0.000 0.989 99 I CA -2.065 59.253 61.300 0.030 0.000 1.188 99 I CB 1.859 39.929 38.000 0.117 0.000 1.342 99 I HN 0.358 nan 8.210 nan 0.000 0.457 100 P HA -0.051 nan 4.420 nan 0.000 0.266 100 P C 0.863 178.183 177.300 0.034 0.000 1.186 100 P CA 0.079 63.194 63.100 0.026 0.000 0.767 100 P CB 1.249 32.957 31.700 0.012 0.000 0.820 101 L N 4.139 125.381 121.223 0.032 0.000 1.970 101 L HA -0.139 4.201 4.340 -0.000 0.000 0.212 101 L C -0.553 176.325 176.870 0.014 0.000 1.071 101 L CA 2.276 57.148 54.840 0.053 0.000 0.751 101 L CB -1.683 40.403 42.059 0.044 0.000 0.889 101 L HN 0.358 nan 8.230 nan 0.000 0.432 102 P HA -0.287 nan 4.420 nan 0.000 0.214 102 P C 1.681 178.932 177.300 -0.082 0.000 1.164 102 P CA 1.574 64.631 63.100 -0.071 0.000 0.942 102 P CB -0.230 31.431 31.700 -0.066 0.000 0.791 103 L N -0.599 120.560 121.223 -0.106 0.000 2.021 103 L HA -0.210 4.130 4.340 -0.000 0.000 0.215 103 L C 2.442 179.183 176.870 -0.215 0.000 1.074 103 L CA 1.816 56.508 54.840 -0.246 0.000 0.760 103 L CB -1.459 40.465 42.059 -0.226 0.000 0.889 103 L HN -0.075 nan 8.230 nan 0.000 0.433 104 I N -0.852 119.717 120.570 -0.002 0.000 2.208 104 I HA -0.346 3.824 4.170 -0.000 0.000 0.245 104 I C 2.547 178.784 176.117 0.200 0.000 1.097 104 I CA 1.747 63.144 61.300 0.162 0.000 1.363 104 I CB -0.544 37.612 38.000 0.261 0.000 1.051 104 I HN 0.352 nan 8.210 nan 0.000 0.413 105 K N 0.641 121.119 120.400 0.131 0.000 2.103 105 K HA -0.164 4.156 4.320 -0.000 0.000 0.204 105 K C 2.373 179.115 176.600 0.235 0.000 1.052 105 K CA 1.448 57.813 56.287 0.130 0.000 0.945 105 K CB 0.003 32.355 32.500 -0.247 0.000 0.722 105 K HN 0.160 nan 8.250 nan 0.000 0.443 106 S N -0.239 115.523 115.700 0.103 0.000 2.344 106 S HA -0.176 4.294 4.470 -0.000 0.000 0.217 106 S C 1.863 176.627 174.600 0.273 0.000 1.033 106 S CA 1.089 59.371 58.200 0.137 0.000 1.017 106 S CB -0.518 62.683 63.200 0.000 0.000 0.941 106 S HN 0.374 nan 8.310 nan 0.000 0.430 107 Y N 1.325 121.691 120.300 0.111 0.000 2.096 107 Y HA -0.134 4.416 4.550 -0.000 0.000 0.278 107 Y C 2.452 178.407 175.900 0.092 0.000 1.192 107 Y CA 1.029 59.178 58.100 0.080 0.000 1.143 107 Y CB -1.447 37.058 38.460 0.075 0.000 0.963 107 Y HN 0.316 nan 8.280 nan 0.000 0.505 108 L N -1.030 120.374 121.223 0.302 0.000 2.083 108 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 108 L C 2.239 179.204 176.870 0.158 0.000 1.083 108 L CA 1.355 56.317 54.840 0.204 0.000 0.752 108 L CB -1.029 41.114 42.059 0.141 0.000 0.899 108 L HN 0.129 nan 8.230 nan 0.000 0.433 109 F N 0.241 120.187 119.950 -0.006 0.000 2.075 109 F HA -0.248 4.279 4.527 -0.000 0.000 0.297 109 F C 2.482 178.159 175.800 -0.205 0.000 1.113 109 F CA 1.972 59.722 58.000 -0.415 0.000 1.218 109 F CB -0.432 38.317 39.000 -0.417 0.000 0.984 109 F HN 0.210 nan 8.300 nan 0.000 0.472 110 Q N 0.157 119.937 119.800 -0.034 0.000 2.135 110 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 110 Q C 2.327 178.256 176.000 -0.119 0.000 0.981 110 Q CA 1.977 57.728 55.803 -0.086 0.000 0.856 110 Q CB -0.449 28.316 28.738 0.045 0.000 0.902 110 Q HN 0.473 nan 8.270 nan 0.000 0.425 111 L N 0.213 121.389 121.223 -0.080 0.000 2.083 111 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 111 L C 2.292 179.082 176.870 -0.134 0.000 1.083 111 L CA 0.886 55.669 54.840 -0.094 0.000 0.752 111 L CB -0.427 41.595 42.059 -0.061 0.000 0.899 111 L HN 0.240 nan 8.230 nan 0.000 0.433 112 L N -0.815 120.308 121.223 -0.167 0.000 2.093 112 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 112 L C 2.774 179.504 176.870 -0.233 0.000 1.085 112 L CA 1.131 55.863 54.840 -0.180 0.000 0.755 112 L CB -0.435 41.505 42.059 -0.199 0.000 0.904 112 L HN 0.311 nan 8.230 nan 0.000 0.435 113 Q N -0.288 119.319 119.800 -0.321 0.000 2.020 113 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 113 Q C 2.333 178.154 176.000 -0.299 0.000 0.982 113 Q CA 1.639 57.288 55.803 -0.257 0.000 0.838 113 Q CB -0.577 28.048 28.738 -0.188 0.000 0.899 113 Q HN 0.607 nan 8.270 nan 0.000 0.423 114 G N 1.191 109.822 108.800 -0.282 0.000 2.440 114 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 114 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 114 G C 1.402 176.170 174.900 -0.220 0.000 1.154 114 G CA 0.748 45.635 45.100 -0.356 0.000 0.767 114 G HN 0.202 nan 8.290 nan 0.000 0.552 115 L N 1.271 122.373 121.223 -0.202 0.000 2.027 115 L HA 0.193 4.533 4.340 -0.000 0.000 0.206 115 L C 3.090 179.762 176.870 -0.330 0.000 1.074 115 L CA 2.119 56.794 54.840 -0.276 0.000 0.745 115 L CB -0.725 41.200 42.059 -0.222 0.000 0.898 115 L HN 0.233 nan 8.230 nan 0.000 0.433 116 A N -1.350 121.374 122.820 -0.159 0.000 1.972 116 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 116 A C 2.271 179.861 177.584 0.011 0.000 1.169 116 A CA 1.668 53.683 52.037 -0.037 0.000 0.635 116 A CB -1.117 17.886 19.000 0.004 0.000 0.810 116 A HN 0.532 nan 8.150 nan 0.000 0.446 117 F N 0.383 120.216 119.950 -0.195 0.000 2.171 117 F HA -0.233 4.294 4.527 -0.000 0.000 0.300 117 F C 2.390 178.215 175.800 0.042 0.000 1.090 117 F CA 1.804 59.743 58.000 -0.102 0.000 1.293 117 F CB -0.313 38.425 39.000 -0.437 0.000 1.013 117 F HN 0.320 nan 8.300 nan 0.000 0.486 118 C N -0.071 119.283 119.300 0.090 0.000 2.440 118 C HA -0.171 4.289 4.460 -0.000 0.000 0.278 118 C C 2.643 177.738 174.990 0.176 0.000 1.295 118 C CA 0.905 59.995 59.018 0.120 0.000 1.738 118 C CB -1.601 26.228 27.740 0.148 0.000 1.987 118 C HN 0.499 nan 8.230 nan 0.000 0.492 119 H N 0.591 119.777 119.070 0.192 0.000 2.457 119 H HA -0.017 4.539 4.556 -0.000 0.000 0.294 119 H C 2.419 177.842 175.328 0.158 0.000 1.064 119 H CA 1.388 57.595 56.048 0.264 0.000 1.330 119 H CB -0.649 29.244 29.762 0.218 0.000 1.395 119 H HN 0.394 nan 8.280 nan 0.000 0.541 120 S N 0.145 115.913 115.700 0.113 0.000 2.423 120 S HA -0.108 4.362 4.470 -0.000 0.000 0.231 120 S C 0.897 175.271 174.600 -0.377 0.000 1.014 120 S CA 0.820 58.946 58.200 -0.123 0.000 0.965 120 S CB -0.117 62.931 63.200 -0.254 0.000 0.785 120 S HN 0.594 nan 8.310 nan 0.000 0.495 121 H N 0.790 119.717 119.070 -0.238 0.000 2.524 121 H HA 0.295 4.851 4.556 -0.000 0.000 0.299 121 H C 0.218 175.394 175.328 -0.253 0.000 1.074 121 H CA -0.188 55.705 56.048 -0.258 0.000 1.115 121 H CB -0.006 29.575 29.762 -0.303 0.000 1.522 121 H HN 0.201 nan 8.280 nan 0.000 0.543 122 R N -1.320 119.001 120.500 -0.299 0.000 3.267 122 R HA -0.139 4.201 4.340 -0.000 0.000 0.254 122 R C -1.832 174.137 176.300 -0.552 0.000 0.993 122 R CA 0.261 55.818 56.100 -0.906 0.000 0.670 122 R CB -3.265 26.521 30.300 -0.855 0.000 1.125 122 R HN 0.126 nan 8.270 nan 0.000 0.434 123 V N 1.403 121.343 119.914 0.043 0.000 2.577 123 V HA 0.534 4.654 4.120 -0.000 0.000 0.303 123 V C 0.405 176.842 176.094 0.572 0.000 1.042 123 V CA -0.876 61.591 62.300 0.278 0.000 0.872 123 V CB 2.044 34.017 31.823 0.249 0.000 0.998 123 V HN 0.347 nan 8.190 nan 0.000 0.423 124 L N 3.827 125.349 121.223 0.498 0.000 2.309 124 L HA 0.508 4.848 4.340 -0.000 0.000 0.282 124 L C 1.285 178.309 176.870 0.257 0.000 1.036 124 L CA -0.619 54.461 54.840 0.399 0.000 0.806 124 L CB 1.360 43.578 42.059 0.265 0.000 1.220 124 L HN 0.763 nan 8.230 nan 0.000 0.429 125 H N 4.130 123.264 119.070 0.106 0.000 2.276 125 H HA 0.052 4.608 4.556 -0.000 0.000 0.307 125 H C 0.595 175.881 175.328 -0.069 0.000 1.061 125 H CA 1.368 57.352 56.048 -0.106 0.000 1.336 125 H CB 0.546 30.164 29.762 -0.240 0.000 1.396 125 H HN 0.593 nan 8.280 nan 0.000 0.503 126 R N -0.081 120.520 120.500 0.169 0.000 3.936 126 R HA -0.165 4.175 4.340 -0.000 0.000 0.366 126 R C -0.687 175.666 176.300 0.089 0.000 1.158 126 R CA 0.968 57.119 56.100 0.086 0.000 0.969 126 R CB -1.591 28.736 30.300 0.045 0.000 1.504 126 R HN 0.366 nan 8.270 nan 0.000 0.538 127 D N 0.090 120.656 120.400 0.276 0.000 3.120 127 D HA 0.176 4.816 4.640 -0.000 0.000 0.331 127 D C -0.558 175.797 176.300 0.092 0.000 1.595 127 D CA -0.200 53.892 54.000 0.153 0.000 0.771 127 D CB 0.327 41.157 40.800 0.050 0.000 1.274 127 D HN 0.126 nan 8.370 nan 0.000 0.503 128 L N 1.963 123.167 121.223 -0.031 0.000 2.418 128 L HA 0.269 4.609 4.340 -0.000 0.000 0.274 128 L C 0.690 177.382 176.870 -0.298 0.000 1.135 128 L CA 0.490 55.175 54.840 -0.259 0.000 0.870 128 L CB 0.222 42.131 42.059 -0.250 0.000 1.154 128 L HN 0.065 nan 8.230 nan 0.000 0.462 129 K N 2.564 122.725 120.400 -0.398 0.000 2.548 129 K HA 0.496 4.816 4.320 -0.000 0.000 0.282 129 K C -2.755 173.612 176.600 -0.387 0.000 1.006 129 K CA -1.679 54.204 56.287 -0.673 0.000 0.892 129 K CB 1.585 33.672 32.500 -0.687 0.000 1.499 129 K HN -0.116 nan 8.250 nan 0.000 0.433 130 P HA -0.239 nan 4.420 nan 0.000 0.216 130 P C 0.905 178.134 177.300 -0.119 0.000 1.150 130 P CA 1.391 64.409 63.100 -0.137 0.000 0.837 130 P CB 0.072 31.759 31.700 -0.021 0.000 0.786 131 Q N -1.111 118.613 119.800 -0.127 0.000 2.291 131 Q HA -0.062 4.278 4.340 -0.000 0.000 0.205 131 Q C 0.726 176.651 176.000 -0.126 0.000 0.970 131 Q CA 1.199 56.938 55.803 -0.107 0.000 0.876 131 Q CB -1.164 27.515 28.738 -0.099 0.000 0.935 131 Q HN 0.284 nan 8.270 nan 0.000 0.455 132 N N 0.318 118.930 118.700 -0.145 0.000 2.276 132 N HA 0.270 5.010 4.740 -0.000 0.000 0.212 132 N C -0.761 174.656 175.510 -0.155 0.000 1.127 132 N CA 0.135 53.105 53.050 -0.133 0.000 0.834 132 N CB 0.560 38.985 38.487 -0.104 0.000 1.014 132 N HN 0.183 nan 8.380 nan 0.000 0.491 133 L N 1.076 122.200 121.223 -0.166 0.000 2.404 133 L HA 0.485 4.825 4.340 -0.000 0.000 0.272 133 L C -0.797 175.963 176.870 -0.184 0.000 0.980 133 L CA -0.525 54.206 54.840 -0.181 0.000 0.836 133 L CB 1.789 43.734 42.059 -0.191 0.000 1.238 133 L HN -0.226 nan 8.230 nan 0.000 0.408 134 L N 4.735 125.843 121.223 -0.192 0.000 2.331 134 L HA 0.678 5.018 4.340 -0.000 0.000 0.275 134 L C -0.153 176.574 176.870 -0.238 0.000 1.022 134 L CA -0.785 53.932 54.840 -0.205 0.000 0.812 134 L CB 2.177 44.112 42.059 -0.207 0.000 1.257 134 L HN 0.547 nan 8.230 nan 0.000 0.435 135 I N -0.637 119.793 120.570 -0.234 0.000 2.957 135 I HA 0.661 4.831 4.170 -0.000 0.000 0.310 135 I C -0.927 175.106 176.117 -0.141 0.000 1.063 135 I CA -0.708 60.441 61.300 -0.253 0.000 1.033 135 I CB 2.162 39.949 38.000 -0.354 0.000 1.230 135 I HN 0.637 nan 8.210 nan 0.000 0.447 136 N N 0.331 118.968 118.700 -0.105 0.000 2.815 136 N HA 0.332 5.072 4.740 -0.000 0.000 0.315 136 N C 0.537 175.996 175.510 -0.084 0.000 1.320 136 N CA -0.152 52.866 53.050 -0.052 0.000 0.846 136 N CB 0.572 39.038 38.487 -0.034 0.000 1.344 136 N HN 0.758 nan 8.380 nan 0.000 0.593 137 T N -3.354 111.143 114.554 -0.096 0.000 3.055 137 T HA 0.034 4.384 4.350 -0.000 0.000 0.265 137 T C 0.503 175.162 174.700 -0.070 0.000 1.111 137 T CA 0.827 62.840 62.100 -0.144 0.000 1.118 137 T CB -0.427 68.350 68.868 -0.151 0.000 0.909 137 T HN 0.601 nan 8.240 nan 0.000 0.501 138 E N 0.625 120.804 120.200 -0.035 0.000 2.479 138 E HA 0.357 4.707 4.350 -0.000 0.000 0.193 138 E C 1.457 178.055 176.600 -0.004 0.000 1.049 138 E CA 0.193 56.583 56.400 -0.017 0.000 0.870 138 E CB 0.114 29.809 29.700 -0.008 0.000 0.944 138 E HN 0.688 nan 8.360 nan 0.000 0.492 139 G N 1.004 109.811 108.800 0.012 0.000 2.211 139 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.201 139 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.201 139 G C 0.349 175.333 174.900 0.140 0.000 0.997 139 G CA -0.187 44.950 45.100 0.060 0.000 0.652 139 G HN 0.424 nan 8.290 nan 0.000 0.500 140 A N -0.080 122.777 122.820 0.063 0.000 2.304 140 A HA 0.848 5.168 4.320 -0.000 0.000 0.271 140 A C -0.064 177.489 177.584 -0.051 0.000 1.091 140 A CA 0.166 52.221 52.037 0.030 0.000 0.812 140 A CB 0.908 19.897 19.000 -0.018 0.000 1.056 140 A HN 1.356 nan 8.150 nan 0.000 0.489 141 I N 0.140 120.643 120.570 -0.111 0.000 2.656 141 I HA 0.539 4.709 4.170 -0.000 0.000 0.292 141 I C -1.046 174.978 176.117 -0.155 0.000 1.144 141 I CA -0.576 60.556 61.300 -0.280 0.000 1.038 141 I CB 1.885 39.553 38.000 -0.555 0.000 1.244 141 I HN 0.756 nan 8.210 nan 0.000 0.420 142 K N 6.727 127.037 120.400 -0.150 0.000 2.482 142 K HA 0.592 4.912 4.320 -0.000 0.000 0.257 142 K C -1.417 175.136 176.600 -0.078 0.000 0.969 142 K CA -0.810 55.429 56.287 -0.080 0.000 0.842 142 K CB 2.453 34.923 32.500 -0.050 0.000 1.359 142 K HN 0.458 nan 8.250 nan 0.000 0.441 143 L N 1.736 122.949 121.223 -0.017 0.000 2.397 143 L HA 0.593 4.933 4.340 -0.000 0.000 0.271 143 L C 0.145 177.121 176.870 0.177 0.000 1.148 143 L CA -0.235 54.596 54.840 -0.014 0.000 0.825 143 L CB 0.868 42.935 42.059 0.014 0.000 1.117 143 L HN 0.812 nan 8.230 nan 0.000 0.456 144 A N 1.490 124.377 122.820 0.111 0.000 2.533 144 A HA 0.477 4.797 4.320 -0.000 0.000 0.293 144 A C -0.787 176.889 177.584 0.153 0.000 1.228 144 A CA -0.451 51.682 52.037 0.160 0.000 0.689 144 A CB 1.026 19.994 19.000 -0.054 0.000 1.303 144 A HN 0.719 nan 8.150 nan 0.000 0.444 145 D N -1.235 119.190 120.400 0.041 0.000 3.301 145 D HA -0.157 4.483 4.640 -0.000 0.000 0.220 145 D C -0.622 175.664 176.300 -0.024 0.000 1.173 145 D CA 0.665 54.659 54.000 -0.010 0.000 0.974 145 D CB -0.879 39.879 40.800 -0.070 0.000 0.853 145 D HN 0.430 nan 8.370 nan 0.000 0.396 146 F N 0.400 120.301 119.950 -0.082 0.000 2.663 146 F HA 0.284 4.811 4.527 -0.000 0.000 0.299 146 F C 2.300 178.068 175.800 -0.052 0.000 1.143 146 F CA 0.305 58.213 58.000 -0.153 0.000 1.387 146 F CB 0.259 39.241 39.000 -0.030 0.000 1.019 146 F HN 0.362 nan 8.300 nan 0.000 0.523 147 G N -0.269 108.625 108.800 0.156 0.000 2.462 147 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.220 147 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.220 147 G C 1.466 176.419 174.900 0.088 0.000 1.121 147 G CA 0.644 45.905 45.100 0.268 0.000 0.758 147 G HN 0.258 nan 8.290 nan 0.000 0.559 148 L N 0.589 121.791 121.223 -0.034 0.000 2.640 148 L HA 0.539 4.879 4.340 -0.000 0.000 0.230 148 L C 1.716 178.545 176.870 -0.069 0.000 1.123 148 L CA -0.728 54.085 54.840 -0.045 0.000 0.900 148 L CB -0.306 41.722 42.059 -0.051 0.000 1.146 148 L HN 0.217 nan 8.230 nan 0.000 0.484 149 A N 0.527 123.283 122.820 -0.106 0.000 2.386 149 A HA 0.533 4.853 4.320 -0.000 0.000 0.246 149 A C 0.420 178.025 177.584 0.035 0.000 1.089 149 A CA -0.073 51.941 52.037 -0.039 0.000 0.790 149 A CB 0.292 19.338 19.000 0.076 0.000 1.042 149 A HN 0.405 nan 8.150 nan 0.000 0.497 150 R N -0.625 119.909 120.500 0.057 0.000 2.734 150 R HA 0.630 4.970 4.340 -0.000 0.000 0.271 150 R C -1.091 175.226 176.300 0.028 0.000 1.021 150 R CA 0.140 56.245 56.100 0.009 0.000 0.893 150 R CB 0.977 31.232 30.300 -0.074 0.000 1.244 150 R HN 1.181 nan 8.270 nan 0.000 0.464 151 A N 2.939 125.742 122.820 -0.029 0.000 2.316 151 A HA 0.494 4.814 4.320 -0.000 0.000 0.311 151 A C -0.463 177.074 177.584 -0.077 0.000 1.339 151 A CA -0.646 51.356 52.037 -0.058 0.000 0.960 151 A CB -0.744 18.216 19.000 -0.067 0.000 1.152 151 A HN 0.567 nan 8.150 nan 0.000 0.547 152 F N 1.925 121.819 119.950 -0.094 0.000 2.370 152 F HA 0.803 5.330 4.527 -0.000 0.000 0.319 152 F C 0.618 176.442 175.800 0.040 0.000 1.129 152 F CA -0.611 57.341 58.000 -0.081 0.000 1.109 152 F CB 0.662 39.645 39.000 -0.028 0.000 1.262 152 F HN 0.524 nan 8.300 nan 0.000 0.534 153 G N 0.220 109.248 108.800 0.380 0.000 2.552 153 G HA2 0.592 4.552 3.960 -0.000 0.000 0.324 153 G HA3 0.592 4.552 3.960 -0.000 0.000 0.324 153 G C -1.797 173.279 174.900 0.293 0.000 1.217 153 G CA -1.019 44.205 45.100 0.206 0.000 0.989 153 G HN 0.692 nan 8.290 nan 0.000 0.490 154 V N 2.071 122.074 119.914 0.149 0.000 2.555 154 V HA 0.426 4.546 4.120 -0.000 0.000 0.302 154 V C -1.485 174.640 176.094 0.051 0.000 1.038 154 V CA -1.059 61.322 62.300 0.134 0.000 0.887 154 V CB 1.438 33.328 31.823 0.112 0.000 0.991 154 V HN 0.914 nan 8.190 nan 0.000 0.434 155 P HA -0.046 nan 4.420 nan 0.000 0.267 155 P C -0.132 177.152 177.300 -0.027 0.000 1.158 155 P CA 0.259 63.335 63.100 -0.041 0.000 0.756 155 P CB 0.233 31.848 31.700 -0.141 0.000 0.766 156 V N 1.230 121.126 119.914 -0.029 0.000 3.287 156 V HA 0.232 4.352 4.120 -0.000 0.000 0.306 156 V C 0.830 176.764 176.094 -0.266 0.000 1.103 156 V CA -0.318 61.994 62.300 0.020 0.000 1.159 156 V CB 0.121 31.975 31.823 0.052 0.000 1.036 156 V HN 0.609 nan 8.190 nan 0.000 0.487 157 R N 0.778 120.957 120.500 -0.535 0.000 2.843 157 R HA 0.511 4.851 4.340 -0.000 0.000 0.232 157 R C -0.104 175.746 176.300 -0.751 0.000 1.305 157 R CA -0.708 55.099 56.100 -0.487 0.000 1.096 157 R CB 0.692 30.798 30.300 -0.322 0.000 1.455 157 R HN 0.805 nan 8.270 nan 0.000 0.520 158 T N 1.282 115.652 114.554 -0.305 0.000 2.930 158 T HA 0.217 4.567 4.350 -0.000 0.000 0.306 158 T C -0.780 173.635 174.700 -0.474 0.000 1.045 158 T CA 0.541 62.445 62.100 -0.326 0.000 1.134 158 T CB 0.075 68.830 68.868 -0.187 0.000 0.961 158 T HN 0.207 nan 8.240 nan 0.000 0.545 162 E N 1.968 122.237 120.200 0.114 0.000 1.979 162 E HA 0.345 4.695 4.350 -0.000 0.000 0.285 162 E C -0.700 175.907 176.600 0.011 0.000 1.188 162 E CA 0.001 56.429 56.400 0.047 0.000 1.214 162 E CB 1.115 30.857 29.700 0.070 0.000 1.210 162 E HN 0.057 nan 8.360 nan 0.000 0.477 163 V N 0.953 120.831 119.914 -0.060 0.000 2.914 163 V HA 0.386 4.506 4.120 -0.000 0.000 0.314 163 V C -0.648 175.390 176.094 -0.093 0.000 1.084 163 V CA -1.133 61.128 62.300 -0.064 0.000 0.963 163 V CB 2.183 33.971 31.823 -0.058 0.000 1.025 163 V HN 0.286 nan 8.190 nan 0.000 0.432 164 V N 2.632 122.519 119.914 -0.045 0.000 3.550 164 V HA -0.178 3.942 4.120 -0.000 0.000 0.505 164 V C 0.325 176.437 176.094 0.029 0.000 0.682 164 V CA 0.534 62.833 62.300 -0.002 0.000 2.053 164 V CB -1.464 30.350 31.823 -0.016 0.000 2.480 164 V HN 1.103 nan 8.190 nan 0.000 0.509 165 T N 6.359 120.954 114.554 0.069 0.000 2.867 165 T HA 0.064 4.414 4.350 -0.000 0.000 0.290 165 T C 1.134 175.929 174.700 0.159 0.000 1.025 165 T CA 0.630 62.783 62.100 0.088 0.000 1.146 165 T CB 0.501 69.448 68.868 0.132 0.000 1.024 165 T HN 0.904 nan 8.240 nan 0.000 0.519 166 L N 3.728 124.998 121.223 0.078 0.000 1.978 166 L HA -0.121 4.219 4.340 -0.000 0.000 0.218 166 L C 1.894 178.910 176.870 0.243 0.000 1.075 166 L CA 2.020 56.936 54.840 0.127 0.000 0.767 166 L CB -0.702 41.433 42.059 0.126 0.000 0.890 166 L HN 0.784 nan 8.230 nan 0.000 0.434 167 W N -1.007 120.241 121.300 -0.088 0.000 2.359 167 W HA -0.189 4.471 4.660 -0.000 0.000 0.275 167 W C 1.965 178.193 176.519 -0.485 0.000 1.217 167 W CA 1.040 58.200 57.345 -0.308 0.000 1.196 167 W CB -1.054 28.114 29.460 -0.486 0.000 1.129 167 W HN 0.331 nan 8.180 nan 0.000 0.566 168 Y N -1.510 119.013 120.300 0.373 0.000 2.481 168 Y HA 0.268 4.818 4.550 -0.000 0.000 0.247 168 Y C 1.384 177.430 175.900 0.243 0.000 1.151 168 Y CA -0.774 57.534 58.100 0.346 0.000 1.238 168 Y CB -0.401 38.201 38.460 0.236 0.000 1.179 168 Y HN -0.346 nan 8.280 nan 0.000 0.524 169 R N 1.736 122.326 120.500 0.149 0.000 2.594 169 R HA 0.547 4.887 4.340 -0.000 0.000 0.272 169 R C 0.004 176.019 176.300 -0.476 0.000 1.074 169 R CA -0.076 55.965 56.100 -0.099 0.000 1.105 169 R CB 0.481 30.706 30.300 -0.126 0.000 1.008 169 R HN 0.190 nan 8.270 nan 0.000 0.472 170 A N 5.505 127.940 122.820 -0.642 0.000 2.340 170 A HA 0.325 4.645 4.320 -0.000 0.000 0.268 170 A C -1.698 175.425 177.584 -0.767 0.000 1.100 170 A CA -1.644 49.707 52.037 -1.142 0.000 0.803 170 A CB 0.412 19.030 19.000 -0.636 0.000 1.043 170 A HN 0.706 nan 8.150 nan 0.000 0.488 171 P HA -0.262 nan 4.420 nan 0.000 0.216 171 P C 1.117 178.438 177.300 0.034 0.000 1.154 171 P CA 1.889 64.816 63.100 -0.288 0.000 0.865 171 P CB 0.018 31.688 31.700 -0.049 0.000 0.789 172 E N -0.010 120.214 120.200 0.040 0.000 2.338 172 E HA -0.112 4.238 4.350 -0.000 0.000 0.197 172 E C 2.000 178.675 176.600 0.124 0.000 1.007 172 E CA 0.821 57.362 56.400 0.235 0.000 0.849 172 E CB -0.935 28.898 29.700 0.222 0.000 0.774 172 E HN 0.316 nan 8.360 nan 0.000 0.506 173 I N 0.807 121.335 120.570 -0.070 0.000 2.296 173 I HA -0.175 3.995 4.170 -0.000 0.000 0.242 173 I C 2.686 178.787 176.117 -0.028 0.000 1.087 173 I CA 0.472 61.684 61.300 -0.148 0.000 1.393 173 I CB -0.284 37.498 38.000 -0.364 0.000 1.093 173 I HN 0.010 nan 8.210 nan 0.000 0.421 174 L N 0.566 121.750 121.223 -0.064 0.000 2.089 174 L HA -0.242 4.098 4.340 -0.000 0.000 0.213 174 L C 2.139 179.073 176.870 0.106 0.000 1.079 174 L CA 1.523 56.355 54.840 -0.014 0.000 0.758 174 L CB -0.320 41.666 42.059 -0.121 0.000 0.891 174 L HN 0.328 nan 8.230 nan 0.000 0.433 175 L N -0.811 120.515 121.223 0.172 0.000 2.607 175 L HA 0.202 4.542 4.340 -0.000 0.000 0.228 175 L C 1.150 178.155 176.870 0.224 0.000 1.123 175 L CA 0.183 55.161 54.840 0.230 0.000 0.890 175 L CB -0.240 41.993 42.059 0.291 0.000 1.103 175 L HN 0.408 nan 8.230 nan 0.000 0.468 176 G N 0.935 109.917 108.800 0.302 0.000 2.338 176 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.296 176 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.296 176 G C 0.403 175.436 174.900 0.222 0.000 1.040 176 G CA 0.297 45.626 45.100 0.383 0.000 1.004 176 G HN 0.422 nan 8.290 nan 0.000 0.509 177 C N -0.330 119.117 119.300 0.244 0.000 2.692 177 C HA 0.252 4.712 4.460 -0.000 0.000 0.409 177 C C 2.481 177.512 174.990 0.069 0.000 1.284 177 C CA 0.970 60.087 59.018 0.165 0.000 1.909 177 C CB 0.400 28.281 27.740 0.234 0.000 2.713 177 C HN 0.804 nan 8.230 nan 0.000 0.649 178 K N 2.029 122.361 120.400 -0.114 0.000 2.009 178 K HA -0.120 4.200 4.320 -0.000 0.000 0.210 178 K C -0.184 176.155 176.600 -0.434 0.000 1.049 178 K CA 1.778 57.828 56.287 -0.394 0.000 0.929 178 K CB -0.131 31.929 32.500 -0.734 0.000 0.714 178 K HN 0.762 nan 8.250 nan 0.000 0.440 179 Y N -1.013 119.299 120.300 0.020 0.000 2.496 179 Y HA 0.356 4.906 4.550 0.000 0.000 0.331 179 Y C -0.269 175.681 175.900 0.083 0.000 1.140 179 Y CA -1.197 56.874 58.100 -0.047 0.000 1.166 179 Y CB 1.281 39.709 38.460 -0.053 0.000 1.249 179 Y HN 0.117 nan 8.280 nan 0.000 0.479 180 Y N -1.633 118.783 120.300 0.193 0.000 2.689 180 Y HA 0.779 5.329 4.550 -0.000 0.000 0.333 180 Y C -0.567 175.370 175.900 0.061 0.000 1.208 180 Y CA -1.032 57.131 58.100 0.106 0.000 1.055 180 Y CB 1.397 39.904 38.460 0.078 0.000 1.304 180 Y HN 0.683 nan 8.280 nan 0.000 0.455 181 S N -0.847 115.052 115.700 0.331 0.000 3.178 181 S HA 0.161 4.631 4.470 -0.000 0.000 0.300 181 S C 0.829 175.365 174.600 -0.107 0.000 1.242 181 S CA 0.271 58.483 58.200 0.020 0.000 1.291 181 S CB 0.040 63.107 63.200 -0.222 0.000 1.484 181 S HN 1.612 nan 8.310 nan 0.000 0.468 182 T N 1.076 115.394 114.554 -0.393 0.000 2.751 182 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 182 T C 1.888 176.442 174.700 -0.243 0.000 1.045 182 T CA 2.397 64.165 62.100 -0.553 0.000 1.142 182 T CB -1.266 67.122 68.868 -0.800 0.000 0.851 182 T HN 1.230 nan 8.240 nan 0.000 0.474 183 A N 1.723 124.481 122.820 -0.104 0.000 2.015 183 A HA 0.126 4.446 4.320 -0.000 0.000 0.219 183 A C 2.768 180.389 177.584 0.061 0.000 1.163 183 A CA 1.655 53.689 52.037 -0.005 0.000 0.646 183 A CB -1.058 17.934 19.000 -0.013 0.000 0.806 183 A HN 0.922 nan 8.150 nan 0.000 0.448 184 V N -1.547 118.377 119.914 0.018 0.000 2.332 184 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 184 V C 1.730 177.886 176.094 0.104 0.000 1.055 184 V CA 2.544 64.846 62.300 0.004 0.000 1.038 184 V CB -0.906 30.820 31.823 -0.162 0.000 0.651 184 V HN 0.430 nan 8.190 nan 0.000 0.450 185 D N 0.318 120.791 120.400 0.122 0.000 2.183 185 D HA -0.031 4.609 4.640 -0.000 0.000 0.203 185 D C 2.202 178.617 176.300 0.191 0.000 0.969 185 D CA 1.286 55.395 54.000 0.181 0.000 0.842 185 D CB -0.072 40.911 40.800 0.305 0.000 0.957 185 D HN 0.425 nan 8.370 nan 0.000 0.484 186 I N 0.589 121.274 120.570 0.192 0.000 2.252 186 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 186 I C 2.351 178.583 176.117 0.191 0.000 1.102 186 I CA 0.642 62.043 61.300 0.168 0.000 1.385 186 I CB -1.170 36.912 38.000 0.136 0.000 1.064 186 I HN 0.264 nan 8.210 nan 0.000 0.414 187 W N 2.222 123.554 121.300 0.053 0.000 2.318 187 W HA -0.267 4.393 4.660 -0.000 0.000 0.313 187 W C 2.547 179.138 176.519 0.120 0.000 1.221 187 W CA 2.173 59.557 57.345 0.065 0.000 1.266 187 W CB -0.397 29.077 29.460 0.023 0.000 1.150 187 W HN 0.149 nan 8.180 nan 0.000 0.496 188 S N 1.317 117.282 115.700 0.442 0.000 2.383 188 S HA -0.211 4.259 4.470 -0.000 0.000 0.229 188 S C 1.991 176.725 174.600 0.223 0.000 1.030 188 S CA 1.561 59.994 58.200 0.387 0.000 1.002 188 S CB -0.851 62.509 63.200 0.267 0.000 0.829 188 S HN 0.279 nan 8.310 nan 0.000 0.467 189 L N 1.159 122.466 121.223 0.140 0.000 2.083 189 L HA -0.076 4.264 4.340 -0.000 0.000 0.209 189 L C 2.811 179.756 176.870 0.125 0.000 1.083 189 L CA 1.169 56.072 54.840 0.105 0.000 0.752 189 L CB -1.240 40.864 42.059 0.076 0.000 0.899 189 L HN 0.457 nan 8.230 nan 0.000 0.433 190 G N -0.495 108.336 108.800 0.051 0.000 2.476 190 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 190 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 190 G C 1.556 176.411 174.900 -0.075 0.000 1.164 190 G CA 1.139 46.216 45.100 -0.039 0.000 0.768 190 G HN 0.464 nan 8.290 nan 0.000 0.560 191 C N 0.136 119.385 119.300 -0.085 0.000 2.450 191 C HA 0.201 4.661 4.460 -0.000 0.000 0.279 191 C C 2.775 177.825 174.990 0.100 0.000 1.335 191 C CA 0.057 59.057 59.018 -0.029 0.000 1.749 191 C CB -0.981 26.832 27.740 0.122 0.000 1.963 191 C HN 0.440 nan 8.230 nan 0.000 0.501 192 I N 0.579 121.281 120.570 0.220 0.000 2.394 192 I HA -0.173 3.997 4.170 -0.000 0.000 0.251 192 I C 2.418 178.675 176.117 0.232 0.000 1.136 192 I CA 1.322 62.760 61.300 0.229 0.000 1.425 192 I CB -0.436 37.657 38.000 0.156 0.000 1.079 192 I HN 0.258 nan 8.210 nan 0.000 0.425 193 F N 2.079 122.052 119.950 0.038 0.000 2.113 193 F HA -0.141 4.386 4.527 0.000 0.000 0.297 193 F C 2.434 178.222 175.800 -0.019 0.000 1.103 193 F CA 1.239 59.256 58.000 0.029 0.000 1.248 193 F CB -0.911 38.088 39.000 -0.002 0.000 0.999 193 F HN 0.023 nan 8.300 nan 0.000 0.475 194 A N 0.138 122.845 122.820 -0.188 0.000 1.908 194 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 194 A C 2.292 179.764 177.584 -0.186 0.000 1.181 194 A CA 1.888 53.716 52.037 -0.349 0.000 0.627 194 A CB -1.125 17.629 19.000 -0.412 0.000 0.818 194 A HN 0.588 nan 8.150 nan 0.000 0.445 195 E N -0.940 119.218 120.200 -0.069 0.000 2.150 195 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 195 E C 2.003 178.627 176.600 0.041 0.000 0.985 195 E CA 1.084 57.476 56.400 -0.013 0.000 0.814 195 E CB -0.189 29.560 29.700 0.082 0.000 0.752 195 E HN 0.642 nan 8.360 nan 0.000 0.466 196 M N -0.151 119.518 119.600 0.114 0.000 2.159 196 M HA -0.166 4.314 4.480 -0.000 0.000 0.263 196 M C 2.066 178.422 176.300 0.093 0.000 1.063 196 M CA 1.096 56.491 55.300 0.158 0.000 1.110 196 M CB 0.169 32.934 32.600 0.276 0.000 1.374 196 M HN 0.097 nan 8.290 nan 0.000 0.411 197 V N -0.382 119.556 119.914 0.040 0.000 2.255 197 V HA -0.223 3.897 4.120 -0.000 0.000 0.243 197 V C 2.547 178.611 176.094 -0.051 0.000 1.038 197 V CA 2.241 64.535 62.300 -0.008 0.000 1.008 197 V CB -1.451 30.320 31.823 -0.088 0.000 0.645 197 V HN 0.609 nan 8.190 nan 0.000 0.449 198 T N -2.244 112.251 114.554 -0.099 0.000 2.708 198 T HA -0.218 4.132 4.350 -0.000 0.000 0.266 198 T C 1.479 176.135 174.700 -0.073 0.000 1.037 198 T CA 1.507 63.544 62.100 -0.105 0.000 1.146 198 T CB -0.175 68.600 68.868 -0.155 0.000 0.865 198 T HN 0.415 nan 8.240 nan 0.000 0.435 199 R N 0.062 120.530 120.500 -0.053 0.000 3.352 199 R HA -0.097 4.243 4.340 -0.000 0.000 0.495 199 R C -0.840 175.442 176.300 -0.031 0.000 0.833 199 R CA 0.605 56.687 56.100 -0.030 0.000 1.261 199 R CB -1.086 29.191 30.300 -0.040 0.000 1.984 199 R HN 0.693 nan 8.270 nan 0.000 0.470 200 R N -0.294 120.168 120.500 -0.064 0.000 2.686 200 R HA 0.739 5.079 4.340 -0.000 0.000 0.283 200 R C -0.497 175.730 176.300 -0.122 0.000 0.978 200 R CA -0.374 55.679 56.100 -0.078 0.000 0.897 200 R CB 1.451 31.688 30.300 -0.105 0.000 1.192 200 R HN 0.096 nan 8.270 nan 0.000 0.457 201 A N 2.559 125.308 122.820 -0.117 0.000 2.546 201 A HA 0.007 4.327 4.320 -0.000 0.000 0.243 201 A C 1.095 178.465 177.584 -0.356 0.000 1.063 201 A CA -0.403 51.531 52.037 -0.171 0.000 0.757 201 A CB 0.103 18.966 19.000 -0.228 0.000 0.991 201 A HN 0.795 nan 8.150 nan 0.000 0.503 202 L N 2.402 123.370 121.223 -0.424 0.000 1.971 202 L HA -0.068 4.272 4.340 -0.000 0.000 0.215 202 L C 0.504 176.850 176.870 -0.873 0.000 1.072 202 L CA 2.147 56.523 54.840 -0.773 0.000 0.758 202 L CB -0.549 40.896 42.059 -1.024 0.000 0.889 202 L HN 0.654 nan 8.230 nan 0.000 0.433 203 F N 0.563 120.301 119.950 -0.353 0.000 2.531 203 F HA 0.369 4.896 4.527 -0.000 0.000 0.333 203 F C -2.076 173.333 175.800 -0.651 0.000 1.292 203 F CA -2.521 55.246 58.000 -0.389 0.000 1.184 203 F CB 0.093 38.968 39.000 -0.209 0.000 1.426 203 F HN 0.059 nan 8.300 nan 0.000 0.559 204 P HA 0.160 nan 4.420 nan 0.000 0.244 204 P C 0.597 177.380 177.300 -0.862 0.000 1.769 204 P CA 0.363 62.430 63.100 -1.721 0.000 1.102 204 P CB 0.518 31.206 31.700 -1.688 0.000 1.937 205 G N 2.259 110.786 108.800 -0.454 0.000 2.580 205 G HA2 0.247 4.207 3.960 -0.000 0.000 0.278 205 G HA3 0.247 4.207 3.960 -0.000 0.000 0.278 205 G C 0.048 175.016 174.900 0.113 0.000 1.212 205 G CA -0.532 44.498 45.100 -0.116 0.000 0.939 205 G HN 0.304 nan 8.290 nan 0.000 0.513 206 D N -2.251 118.193 120.400 0.073 0.000 2.501 206 D HA 0.295 4.935 4.640 -0.000 0.000 0.224 206 D C 0.383 176.720 176.300 0.061 0.000 1.202 206 D CA 0.027 54.100 54.000 0.121 0.000 0.829 206 D CB 0.466 41.321 40.800 0.091 0.000 1.023 206 D HN 0.473 nan 8.370 nan 0.000 0.499 207 S N -1.610 114.105 115.700 0.025 0.000 2.627 207 S HA 0.225 4.695 4.470 -0.000 0.000 0.268 207 S C 0.389 174.958 174.600 -0.051 0.000 1.130 207 S CA -0.997 57.196 58.200 -0.012 0.000 0.819 207 S CB 1.480 64.661 63.200 -0.032 0.000 1.100 207 S HN -0.103 nan 8.310 nan 0.000 0.465 208 E N 0.193 120.357 120.200 -0.060 0.000 2.017 208 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 208 E C 1.772 178.259 176.600 -0.189 0.000 0.997 208 E CA 1.468 57.814 56.400 -0.090 0.000 0.804 208 E CB -0.308 29.363 29.700 -0.048 0.000 0.757 208 E HN 0.544 nan 8.360 nan 0.000 0.448 209 I N 2.256 122.693 120.570 -0.221 0.000 2.091 209 I HA -0.319 3.851 4.170 -0.000 0.000 0.239 209 I C 2.068 177.857 176.117 -0.547 0.000 1.061 209 I CA 1.992 63.032 61.300 -0.435 0.000 1.317 209 I CB -0.299 37.441 38.000 -0.433 0.000 1.031 209 I HN 0.017 nan 8.210 nan 0.000 0.401 210 D N -0.523 119.673 120.400 -0.340 0.000 2.149 210 D HA -0.295 4.345 4.640 -0.000 0.000 0.194 210 D C 2.132 178.292 176.300 -0.233 0.000 1.001 210 D CA 1.464 55.316 54.000 -0.246 0.000 0.849 210 D CB -0.194 40.536 40.800 -0.116 0.000 0.939 210 D HN 0.404 nan 8.370 nan 0.000 0.449 211 Q N 0.055 119.727 119.800 -0.214 0.000 2.045 211 Q HA -0.097 4.243 4.340 -0.000 0.000 0.206 211 Q C 2.338 178.136 176.000 -0.337 0.000 0.991 211 Q CA 1.399 57.074 55.803 -0.214 0.000 0.851 211 Q CB -0.617 28.027 28.738 -0.155 0.000 0.911 211 Q HN 0.425 nan 8.270 nan 0.000 0.418 212 L N -0.745 120.217 121.223 -0.434 0.000 2.127 212 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 212 L C 2.000 178.500 176.870 -0.617 0.000 1.089 212 L CA 0.894 55.345 54.840 -0.649 0.000 0.757 212 L CB -0.454 41.179 42.059 -0.710 0.000 0.899 212 L HN 0.240 nan 8.230 nan 0.000 0.434 213 F N -0.143 119.509 119.950 -0.498 0.000 2.335 213 F HA -0.012 4.515 4.527 -0.000 0.000 0.296 213 F C 2.617 178.036 175.800 -0.635 0.000 1.091 213 F CA 0.551 58.253 58.000 -0.497 0.000 1.399 213 F CB -0.830 38.038 39.000 -0.221 0.000 1.067 213 F HN -0.076 nan 8.300 nan 0.000 0.520 214 R N 0.242 120.595 120.500 -0.245 0.000 2.096 214 R HA -0.112 4.227 4.340 -0.000 0.000 0.235 214 R C 2.270 178.449 176.300 -0.201 0.000 1.127 214 R CA 1.183 57.159 56.100 -0.207 0.000 0.968 214 R CB -0.437 29.808 30.300 -0.091 0.000 0.861 214 R HN 0.233 nan 8.270 nan 0.000 0.440 215 I N -0.046 120.310 120.570 -0.356 0.000 2.090 215 I HA -0.303 3.867 4.170 -0.000 0.000 0.236 215 I C 1.781 177.939 176.117 0.067 0.000 1.064 215 I CA 1.297 62.363 61.300 -0.391 0.000 1.324 215 I CB -0.327 37.414 38.000 -0.431 0.000 1.044 215 I HN 0.082 nan 8.210 nan 0.000 0.399 216 F N 1.161 121.102 119.950 -0.014 0.000 2.154 216 F HA -0.213 4.314 4.527 -0.000 0.000 0.301 216 F C 2.563 178.339 175.800 -0.041 0.000 1.087 216 F CA 1.308 59.386 58.000 0.130 0.000 1.274 216 F CB -1.303 37.880 39.000 0.305 0.000 1.009 216 F HN 0.064 nan 8.300 nan 0.000 0.485 217 R N -0.977 119.303 120.500 -0.367 0.000 2.357 217 R HA -0.056 4.284 4.340 -0.000 0.000 0.202 217 R C 1.683 177.916 176.300 -0.113 0.000 1.047 217 R CA 1.203 56.981 56.100 -0.537 0.000 1.034 217 R CB -0.190 29.597 30.300 -0.855 0.000 0.875 217 R HN 0.176 nan 8.270 nan 0.000 0.473 218 T N -0.838 113.736 114.554 0.033 0.000 3.056 218 T HA 0.197 4.547 4.350 -0.000 0.000 0.243 218 T C 0.979 175.755 174.700 0.127 0.000 0.995 218 T CA 0.257 62.397 62.100 0.066 0.000 1.091 218 T CB 0.502 69.475 68.868 0.174 0.000 0.990 218 T HN 0.042 nan 8.240 nan 0.000 0.464 219 L N 0.951 122.322 121.223 0.247 0.000 2.857 219 L HA 0.470 4.810 4.340 -0.000 0.000 0.249 219 L C 0.748 177.892 176.870 0.457 0.000 1.172 219 L CA -0.393 54.657 54.840 0.351 0.000 0.980 219 L CB 0.381 42.609 42.059 0.282 0.000 1.299 219 L HN 0.335 nan 8.230 nan 0.000 0.535 220 G N 0.818 109.827 108.800 0.349 0.000 3.391 220 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.675 220 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.675 220 G C 0.024 174.970 174.900 0.077 0.000 0.899 220 G CA -0.366 44.880 45.100 0.243 0.000 0.755 220 G HN 0.055 nan 8.290 nan 0.000 0.475 221 T N 5.336 119.838 114.554 -0.086 0.000 2.867 221 T HA 0.328 4.678 4.350 -0.000 0.000 0.290 221 T C -1.380 172.948 174.700 -0.619 0.000 1.025 221 T CA 0.927 62.559 62.100 -0.780 0.000 1.146 221 T CB 0.802 69.348 68.868 -0.538 0.000 1.024 221 T HN 0.645 nan 8.240 nan 0.000 0.519 222 P HA 0.335 nan 4.420 nan 0.000 0.297 222 P C -0.777 176.360 177.300 -0.272 0.000 1.319 222 P CA -0.735 62.006 63.100 -0.598 0.000 0.810 222 P CB 1.012 32.110 31.700 -1.002 0.000 0.947 223 D N 1.562 121.866 120.400 -0.160 0.000 2.507 223 D HA 0.126 4.766 4.640 -0.000 0.000 0.280 223 D C 0.868 177.114 176.300 -0.090 0.000 1.219 223 D CA -0.419 53.527 54.000 -0.091 0.000 1.085 223 D CB 0.275 41.043 40.800 -0.054 0.000 1.134 223 D HN 0.145 nan 8.370 nan 0.000 0.583 224 E N -0.983 119.169 120.200 -0.079 0.000 2.511 224 E HA 0.024 4.374 4.350 -0.000 0.000 0.196 224 E C 1.574 178.171 176.600 -0.004 0.000 1.066 224 E CA 0.218 56.576 56.400 -0.070 0.000 0.871 224 E CB 0.177 29.831 29.700 -0.076 0.000 0.863 224 E HN 0.373 nan 8.360 nan 0.000 0.520 225 V N -0.148 119.775 119.914 0.015 0.000 2.949 225 V HA -0.050 4.070 4.120 -0.000 0.000 0.245 225 V C 2.229 178.381 176.094 0.097 0.000 1.086 225 V CA 0.873 63.201 62.300 0.046 0.000 1.097 225 V CB 0.000 31.843 31.823 0.033 0.000 0.762 225 V HN 0.143 nan 8.190 nan 0.000 0.470 226 V N -0.525 119.451 119.914 0.103 0.000 2.256 226 V HA 0.004 4.124 4.120 -0.000 0.000 0.240 226 V C 0.574 176.876 176.094 0.347 0.000 1.036 226 V CA 1.297 63.713 62.300 0.195 0.000 1.008 226 V CB 0.461 32.372 31.823 0.146 0.000 0.648 226 V HN 0.682 nan 8.190 nan 0.000 0.453 227 W N 3.461 124.793 121.300 0.053 0.000 2.453 227 W HA 0.657 5.317 4.660 0.000 0.000 0.310 227 W C -3.037 173.501 176.519 0.032 0.000 1.000 227 W CA -3.603 53.795 57.345 0.087 0.000 1.367 227 W CB 0.270 29.826 29.460 0.161 0.000 1.269 227 W HN 0.121 nan 8.180 nan 0.000 0.418 228 P HA 0.074 nan 4.420 nan 0.000 0.263 228 P C 0.982 178.258 177.300 -0.040 0.000 1.162 228 P CA 2.661 65.815 63.100 0.090 0.000 0.758 228 P CB 0.421 32.210 31.700 0.149 0.000 0.773 229 G N 1.391 110.100 108.800 -0.152 0.000 2.162 229 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.260 229 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.260 229 G C 0.783 175.412 174.900 -0.452 0.000 0.976 229 G CA 0.344 45.315 45.100 -0.215 0.000 0.655 229 G HN 0.431 nan 8.290 nan 0.000 0.533 230 V N -0.355 119.135 119.914 -0.707 0.000 2.214 230 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 230 V C 3.166 178.689 176.094 -0.952 0.000 1.047 230 V CA 3.432 65.167 62.300 -0.942 0.000 0.998 230 V CB -2.088 29.201 31.823 -0.889 0.000 0.633 230 V HN 1.110 nan 8.190 nan 0.000 0.446 231 T N 0.308 114.156 114.554 -1.176 0.000 2.718 231 T HA -0.308 4.042 4.350 -0.000 0.000 0.266 231 T C 1.741 176.047 174.700 -0.656 0.000 1.033 231 T CA 2.436 63.699 62.100 -1.395 0.000 1.151 231 T CB -1.268 67.214 68.868 -0.644 0.000 0.853 231 T HN 0.632 nan 8.240 nan 0.000 0.466 232 S N 1.544 117.008 115.700 -0.394 0.000 2.481 232 S HA 0.236 4.706 4.470 -0.000 0.000 0.231 232 S C 0.947 175.466 174.600 -0.134 0.000 0.996 232 S CA 0.225 58.307 58.200 -0.198 0.000 0.942 232 S CB -0.661 62.452 63.200 -0.145 0.000 0.768 232 S HN 0.562 nan 8.310 nan 0.000 0.520 233 M N 2.590 122.095 119.600 -0.158 0.000 2.249 233 M HA 0.099 4.579 4.480 -0.000 0.000 0.340 233 M C -1.245 175.084 176.300 0.049 0.000 1.166 233 M CA -1.529 53.753 55.300 -0.030 0.000 1.115 233 M CB -0.000 32.593 32.600 -0.011 0.000 1.606 233 M HN -0.069 nan 8.290 nan 0.000 0.448 234 P HA -0.186 nan 4.420 nan 0.000 0.216 234 P C 0.199 177.528 177.300 0.049 0.000 1.150 234 P CA 1.607 64.722 63.100 0.024 0.000 0.837 234 P CB 0.086 31.782 31.700 -0.008 0.000 0.786 235 D N -2.636 117.826 120.400 0.103 0.000 2.369 235 D HA -0.004 4.636 4.640 -0.000 0.000 0.211 235 D C 0.658 177.062 176.300 0.172 0.000 1.077 235 D CA -0.344 53.726 54.000 0.117 0.000 0.842 235 D CB -0.133 40.749 40.800 0.135 0.000 0.947 235 D HN 0.196 nan 8.370 nan 0.000 0.509 236 Y N 2.498 122.849 120.300 0.084 0.000 2.683 236 Y HA 0.001 4.551 4.550 -0.000 0.000 0.340 236 Y C -0.052 175.648 175.900 -0.333 0.000 1.245 236 Y CA 0.293 58.450 58.100 0.096 0.000 1.485 236 Y CB 0.464 38.956 38.460 0.053 0.000 1.328 236 Y HN -0.386 nan 8.280 nan 0.000 0.603 237 K N 7.007 126.547 120.400 -1.434 0.000 2.482 237 K HA 0.260 4.580 4.320 -0.000 0.000 0.251 237 K C -2.267 173.786 176.600 -0.912 0.000 0.936 237 K CA -2.159 53.493 56.287 -1.059 0.000 0.791 237 K CB 1.697 33.553 32.500 -1.073 0.000 1.213 237 K HN 0.321 nan 8.250 nan 0.000 0.428 238 P HA -0.164 nan 4.420 nan 0.000 0.219 238 P C 0.897 178.078 177.300 -0.198 0.000 1.146 238 P CA 1.220 64.195 63.100 -0.209 0.000 0.808 238 P CB 0.332 31.990 31.700 -0.069 0.000 0.779 239 S N -2.562 113.006 115.700 -0.220 0.000 2.607 239 S HA -0.006 4.464 4.470 -0.000 0.000 0.224 239 S C 0.593 175.170 174.600 -0.038 0.000 0.969 239 S CA -0.162 57.965 58.200 -0.123 0.000 0.927 239 S CB -1.201 61.948 63.200 -0.085 0.000 0.772 239 S HN -0.151 nan 8.310 nan 0.000 0.533 240 F N 3.501 123.391 119.950 -0.100 0.000 2.595 240 F HA 0.368 4.895 4.527 -0.000 0.000 0.359 240 F C -1.647 174.051 175.800 -0.170 0.000 1.147 240 F CA -2.399 55.590 58.000 -0.018 0.000 1.341 240 F CB -0.638 38.400 39.000 0.063 0.000 1.104 240 F HN 0.073 nan 8.300 nan 0.000 0.603 241 P HA 0.156 nan 4.420 nan 0.000 0.274 241 P C -1.223 175.820 177.300 -0.428 0.000 1.260 241 P CA -0.384 62.400 63.100 -0.527 0.000 0.793 241 P CB 0.483 31.403 31.700 -1.301 0.000 1.048 242 K N 0.221 120.306 120.400 -0.526 0.000 2.579 242 K HA 0.238 4.558 4.320 -0.000 0.000 0.225 242 K C -0.900 175.522 176.600 -0.296 0.000 0.992 242 K CA -0.228 55.874 56.287 -0.307 0.000 1.018 242 K CB 0.651 33.031 32.500 -0.201 0.000 1.249 242 K HN 0.463 nan 8.250 nan 0.000 0.489 243 W N 1.548 122.802 121.300 -0.076 0.000 2.315 243 W HA 0.330 4.990 4.660 -0.000 0.000 0.316 243 W C 0.595 177.105 176.519 -0.014 0.000 1.211 243 W CA -0.906 56.425 57.345 -0.023 0.000 1.201 243 W CB 1.022 30.504 29.460 0.036 0.000 1.184 243 W HN 0.473 nan 8.180 nan 0.000 0.544 244 A N 3.623 126.578 122.820 0.226 0.000 2.462 244 A HA 0.206 4.526 4.320 -0.000 0.000 0.243 244 A C 0.376 178.062 177.584 0.170 0.000 1.076 244 A CA -0.378 51.744 52.037 0.142 0.000 0.773 244 A CB 0.151 19.214 19.000 0.104 0.000 1.010 244 A HN 0.692 nan 8.150 nan 0.000 0.493 245 R N 2.142 122.726 120.500 0.141 0.000 2.404 245 R HA 0.077 4.417 4.340 -0.000 0.000 0.315 245 R C -0.089 176.295 176.300 0.140 0.000 1.032 245 R CA 0.085 56.284 56.100 0.165 0.000 0.992 245 R CB 0.139 30.537 30.300 0.162 0.000 0.959 245 R HN 0.809 nan 8.270 nan 0.000 0.428 246 Q N 2.797 122.672 119.800 0.125 0.000 2.364 246 Q HA -0.051 4.289 4.340 -0.000 0.000 0.267 246 Q C -0.589 175.468 176.000 0.095 0.000 0.999 246 Q CA 0.202 56.046 55.803 0.069 0.000 0.886 246 Q CB 0.783 29.518 28.738 -0.005 0.000 1.243 246 Q HN 0.602 nan 8.270 nan 0.000 0.415 247 D N 0.627 121.068 120.400 0.067 0.000 2.434 247 D HA -0.046 4.594 4.640 -0.000 0.000 0.252 247 D C 0.141 176.497 176.300 0.093 0.000 1.185 247 D CA 0.059 54.117 54.000 0.097 0.000 0.886 247 D CB 0.335 41.168 40.800 0.056 0.000 1.148 247 D HN 0.355 nan 8.370 nan 0.000 0.483 248 F N 2.074 122.001 119.950 -0.039 0.000 2.202 248 F HA -0.222 4.305 4.527 -0.000 0.000 0.301 248 F C 2.668 178.417 175.800 -0.083 0.000 1.082 248 F CA 1.329 59.287 58.000 -0.070 0.000 1.313 248 F CB -0.482 38.471 39.000 -0.080 0.000 1.024 248 F HN 0.493 nan 8.300 nan 0.000 0.495 249 S N 0.259 116.008 115.700 0.082 0.000 2.359 249 S HA -0.249 4.221 4.470 -0.000 0.000 0.224 249 S C 2.011 176.578 174.600 -0.055 0.000 1.035 249 S CA 1.269 59.473 58.200 0.007 0.000 1.018 249 S CB -0.596 62.612 63.200 0.013 0.000 0.876 249 S HN 0.382 nan 8.310 nan 0.000 0.448 250 K N 1.503 121.866 120.400 -0.061 0.000 2.026 250 K HA -0.009 4.311 4.320 -0.000 0.000 0.208 250 K C 2.298 178.794 176.600 -0.172 0.000 1.048 250 K CA 1.309 57.539 56.287 -0.096 0.000 0.929 250 K CB -1.380 31.075 32.500 -0.075 0.000 0.713 250 K HN 0.401 nan 8.250 nan 0.000 0.439 251 V N 1.854 121.608 119.914 -0.266 0.000 2.233 251 V HA -0.193 3.927 4.120 -0.000 0.000 0.252 251 V C 1.508 177.387 176.094 -0.359 0.000 1.063 251 V CA 1.519 63.576 62.300 -0.406 0.000 1.032 251 V CB -0.473 30.890 31.823 -0.767 0.000 0.645 251 V HN 0.080 nan 8.190 nan 0.000 0.446 252 V N 1.698 121.420 119.914 -0.321 0.000 2.327 252 V HA 0.257 4.377 4.120 -0.000 0.000 0.272 252 V C -1.429 174.556 176.094 -0.182 0.000 1.019 252 V CA -1.001 61.135 62.300 -0.273 0.000 0.814 252 V CB 1.230 32.846 31.823 -0.344 0.000 1.040 252 V HN 0.285 nan 8.190 nan 0.000 0.440 253 P HA -0.110 nan 4.420 nan 0.000 0.214 253 P C -1.294 175.962 177.300 -0.073 0.000 1.169 253 P CA 1.759 64.802 63.100 -0.096 0.000 0.908 253 P CB -0.941 30.708 31.700 -0.086 0.000 0.791 254 P HA 0.007 nan 4.420 nan 0.000 0.239 254 P C 0.161 177.444 177.300 -0.028 0.000 1.184 254 P CA 0.387 63.462 63.100 -0.043 0.000 0.760 254 P CB -0.269 31.408 31.700 -0.039 0.000 0.884 255 L N 1.289 122.479 121.223 -0.055 0.000 2.326 255 L HA 0.194 4.534 4.340 -0.000 0.000 0.278 255 L C 0.635 177.506 176.870 0.002 0.000 1.092 255 L CA -0.562 54.255 54.840 -0.039 0.000 0.810 255 L CB 0.345 42.324 42.059 -0.133 0.000 1.153 255 L HN -0.077 nan 8.230 nan 0.000 0.439 256 D N 1.278 121.709 120.400 0.052 0.000 2.414 256 D HA 0.010 4.650 4.640 -0.000 0.000 0.251 256 D C 0.774 177.108 176.300 0.057 0.000 1.252 256 D CA -0.282 53.758 54.000 0.068 0.000 0.999 256 D CB 0.335 41.204 40.800 0.115 0.000 1.093 256 D HN 0.636 nan 8.370 nan 0.000 0.515 257 E N -0.746 119.491 120.200 0.062 0.000 2.072 257 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 257 E C 0.964 177.608 176.600 0.074 0.000 0.985 257 E CA 1.105 57.536 56.400 0.053 0.000 0.801 257 E CB 0.029 29.756 29.700 0.045 0.000 0.750 257 E HN 0.387 nan 8.360 nan 0.000 0.452 258 D N -0.064 120.415 120.400 0.132 0.000 2.097 258 D HA -0.120 4.520 4.640 -0.000 0.000 0.195 258 D C 1.852 178.213 176.300 0.101 0.000 0.989 258 D CA 1.376 55.511 54.000 0.224 0.000 0.827 258 D CB -0.837 40.152 40.800 0.315 0.000 0.966 258 D HN 0.373 nan 8.370 nan 0.000 0.456 259 G N 0.838 109.632 108.800 -0.011 0.000 2.529 259 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.219 259 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.219 259 G C 1.688 176.450 174.900 -0.230 0.000 1.177 259 G CA 0.805 45.684 45.100 -0.368 0.000 0.773 259 G HN 0.255 nan 8.290 nan 0.000 0.573 260 R N 0.052 120.496 120.500 -0.095 0.000 2.148 260 R HA 0.019 4.359 4.340 -0.000 0.000 0.227 260 R C 2.876 179.112 176.300 -0.108 0.000 1.103 260 R CA 1.102 57.179 56.100 -0.038 0.000 0.983 260 R CB -0.264 30.063 30.300 0.045 0.000 0.874 260 R HN 0.430 nan 8.270 nan 0.000 0.451 261 S N 0.746 116.401 115.700 -0.076 0.000 2.371 261 S HA -0.085 4.385 4.470 -0.000 0.000 0.224 261 S C 1.822 176.346 174.600 -0.127 0.000 1.029 261 S CA 0.708 58.878 58.200 -0.050 0.000 0.978 261 S CB -0.036 63.253 63.200 0.148 0.000 0.833 261 S HN 0.212 nan 8.310 nan 0.000 0.466 262 L N 1.487 122.505 121.223 -0.341 0.000 2.005 262 L HA 0.153 4.493 4.340 -0.000 0.000 0.207 262 L C 2.211 178.994 176.870 -0.145 0.000 1.072 262 L CA 1.778 56.332 54.840 -0.478 0.000 0.744 262 L CB -1.172 40.409 42.059 -0.796 0.000 0.895 262 L HN 0.435 nan 8.230 nan 0.000 0.433 263 L N -0.300 120.899 121.223 -0.041 0.000 1.997 263 L HA -0.280 4.060 4.340 -0.000 0.000 0.216 263 L C 2.686 179.556 176.870 -0.000 0.000 1.074 263 L CA 2.477 57.334 54.840 0.028 0.000 0.763 263 L CB -0.965 41.016 42.059 -0.130 0.000 0.890 263 L HN 0.570 nan 8.230 nan 0.000 0.434 264 S N -1.404 114.162 115.700 -0.222 0.000 2.400 264 S HA -0.262 4.208 4.470 -0.000 0.000 0.232 264 S C 1.809 176.283 174.600 -0.210 0.000 1.025 264 S CA 1.454 59.336 58.200 -0.531 0.000 0.993 264 S CB -0.686 61.889 63.200 -1.042 0.000 0.808 264 S HN 0.678 nan 8.310 nan 0.000 0.478 265 Q N 0.254 119.994 119.800 -0.099 0.000 2.245 265 Q HA 0.216 4.556 4.340 -0.000 0.000 0.201 265 Q C 1.973 178.003 176.000 0.051 0.000 0.955 265 Q CA 0.826 56.646 55.803 0.028 0.000 0.870 265 Q CB -0.273 28.491 28.738 0.044 0.000 0.945 265 Q HN 0.608 nan 8.270 nan 0.000 0.461 266 M N -0.239 119.367 119.600 0.010 0.000 2.506 266 M HA 0.008 4.488 4.480 -0.000 0.000 0.260 266 M C 1.230 177.494 176.300 -0.060 0.000 1.104 266 M CA 0.846 56.154 55.300 0.015 0.000 1.112 266 M CB 0.478 33.097 32.600 0.031 0.000 1.401 266 M HN 0.096 nan 8.290 nan 0.000 0.473 267 L N -1.312 119.846 121.223 -0.109 0.000 2.769 267 L HA 0.174 4.514 4.340 -0.000 0.000 0.240 267 L C 0.438 177.288 176.870 -0.034 0.000 1.163 267 L CA -0.373 54.287 54.840 -0.299 0.000 0.962 267 L CB -0.438 41.402 42.059 -0.366 0.000 1.258 267 L HN 0.212 nan 8.230 nan 0.000 0.513 268 H N -1.441 117.618 119.070 -0.019 0.000 3.038 268 H HA -0.141 4.415 4.556 -0.000 0.000 0.338 268 H C 0.808 176.173 175.328 0.061 0.000 1.041 268 H CA 0.520 56.587 56.048 0.033 0.000 1.394 268 H CB 0.663 30.439 29.762 0.024 0.000 1.357 268 H HN 0.040 nan 8.280 nan 0.000 0.600 269 Y N 1.147 121.645 120.300 0.329 0.000 2.145 269 Y HA -0.185 4.365 4.550 -0.000 0.000 0.286 269 Y C 1.335 176.876 175.900 -0.599 0.000 1.145 269 Y CA 1.730 59.906 58.100 0.127 0.000 1.148 269 Y CB -0.077 38.631 38.460 0.413 0.000 0.981 269 Y HN 0.675 nan 8.280 nan 0.000 0.507 270 D N 1.204 121.506 120.400 -0.163 0.000 2.401 270 D HA -0.009 4.631 4.640 -0.000 0.000 0.254 270 D C -1.764 174.237 176.300 -0.498 0.000 1.192 270 D CA -1.964 51.583 54.000 -0.755 0.000 0.885 270 D CB 1.161 41.827 40.800 -0.224 0.000 1.147 270 D HN 0.076 nan 8.370 nan 0.000 0.478 271 P HA -0.098 nan 4.420 nan 0.000 0.223 271 P C 0.552 177.755 177.300 -0.163 0.000 1.151 271 P CA 0.662 63.620 63.100 -0.237 0.000 0.787 271 P CB 0.394 31.992 31.700 -0.169 0.000 0.788 272 N N -0.215 118.387 118.700 -0.164 0.000 2.463 272 N HA -0.021 4.719 4.740 -0.000 0.000 0.181 272 N C 1.347 176.768 175.510 -0.149 0.000 1.078 272 N CA 0.671 53.657 53.050 -0.106 0.000 0.902 272 N CB 0.104 38.563 38.487 -0.046 0.000 0.970 272 N HN 0.229 nan 8.380 nan 0.000 0.451 273 K N 0.484 120.714 120.400 -0.284 0.000 2.399 273 K HA 0.106 4.426 4.320 -0.000 0.000 0.196 273 K C 0.776 177.180 176.600 -0.327 0.000 1.103 273 K CA -0.193 55.844 56.287 -0.415 0.000 0.986 273 K CB 0.830 32.764 32.500 -0.944 0.000 0.952 273 K HN 0.086 nan 8.250 nan 0.000 0.541 274 R N 1.970 122.337 120.500 -0.222 0.000 2.570 274 R HA 0.087 4.427 4.340 -0.000 0.000 0.277 274 R C 0.005 176.305 176.300 -0.000 0.000 1.039 274 R CA 0.002 56.090 56.100 -0.020 0.000 1.065 274 R CB 0.188 30.510 30.300 0.036 0.000 0.964 274 R HN 0.059 nan 8.270 nan 0.000 0.428 275 I N 3.909 124.507 120.570 0.046 0.000 2.556 275 I HA -0.033 4.137 4.170 -0.000 0.000 0.284 275 I C 0.295 176.453 176.117 0.069 0.000 1.114 275 I CA 0.233 61.570 61.300 0.061 0.000 1.418 275 I CB 0.846 38.900 38.000 0.090 0.000 1.394 275 I HN 0.834 nan 8.210 nan 0.000 0.552 276 S N 5.903 121.644 115.700 0.067 0.000 2.593 276 S HA 0.290 4.760 4.470 -0.000 0.000 0.269 276 S C 1.046 175.713 174.600 0.112 0.000 1.334 276 S CA -0.117 58.134 58.200 0.085 0.000 1.015 276 S CB 1.680 64.925 63.200 0.075 0.000 0.912 276 S HN 0.788 nan 8.310 nan 0.000 0.541 277 A N 1.333 124.236 122.820 0.139 0.000 2.066 277 A HA 0.006 4.326 4.320 -0.000 0.000 0.218 277 A C 2.152 179.779 177.584 0.073 0.000 1.157 277 A CA 1.192 53.288 52.037 0.098 0.000 0.670 277 A CB -0.700 18.336 19.000 0.060 0.000 0.804 277 A HN 0.922 nan 8.150 nan 0.000 0.453 278 K N -0.015 120.436 120.400 0.086 0.000 2.032 278 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 278 K C 2.106 178.757 176.600 0.084 0.000 1.048 278 K CA 1.356 57.684 56.287 0.068 0.000 0.927 278 K CB -0.296 32.248 32.500 0.074 0.000 0.712 278 K HN 0.391 nan 8.250 nan 0.000 0.441 279 A N 0.641 123.521 122.820 0.100 0.000 2.015 279 A HA -0.022 4.298 4.320 -0.000 0.000 0.219 279 A C 2.145 179.835 177.584 0.177 0.000 1.163 279 A CA 1.582 53.694 52.037 0.124 0.000 0.646 279 A CB -0.420 18.645 19.000 0.108 0.000 0.806 279 A HN 0.457 nan 8.150 nan 0.000 0.448 280 A N -0.406 122.524 122.820 0.183 0.000 2.066 280 A HA 0.138 4.458 4.320 -0.000 0.000 0.218 280 A C 1.976 179.792 177.584 0.385 0.000 1.157 280 A CA 0.953 53.155 52.037 0.276 0.000 0.670 280 A CB -0.460 18.665 19.000 0.208 0.000 0.804 280 A HN 0.459 nan 8.150 nan 0.000 0.453 281 L N -1.019 120.324 121.223 0.199 0.000 2.201 281 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 281 L C 2.851 179.930 176.870 0.348 0.000 1.105 281 L CA 0.980 55.910 54.840 0.150 0.000 0.775 281 L CB -0.291 41.752 42.059 -0.026 0.000 0.913 281 L HN 0.436 nan 8.230 nan 0.000 0.440 282 A N -2.263 120.739 122.820 0.304 0.000 2.030 282 A HA -0.078 4.242 4.320 -0.000 0.000 0.215 282 A C 1.098 178.869 177.584 0.311 0.000 1.164 282 A CA -0.037 52.159 52.037 0.265 0.000 0.697 282 A CB -0.505 18.598 19.000 0.172 0.000 0.827 282 A HN 0.324 nan 8.150 nan 0.000 0.457 283 H N 0.853 120.109 119.070 0.311 0.000 3.177 283 H HA -0.046 4.510 4.556 -0.000 0.000 0.313 283 H C -1.419 174.045 175.328 0.228 0.000 0.983 283 H CA -0.102 56.101 56.048 0.259 0.000 1.358 283 H CB 0.834 30.760 29.762 0.274 0.000 1.294 283 H HN 0.083 nan 8.280 nan 0.000 0.587 284 P HA -0.222 nan 4.420 nan 0.000 0.217 284 P C 1.512 178.882 177.300 0.118 0.000 1.148 284 P CA 1.098 64.166 63.100 -0.053 0.000 0.834 284 P CB -0.242 31.345 31.700 -0.187 0.000 0.783 285 F N -0.050 119.976 119.950 0.125 0.000 2.161 285 F HA -0.170 4.357 4.527 0.000 0.000 0.300 285 F C 1.656 177.301 175.800 -0.258 0.000 1.089 285 F CA 1.438 59.367 58.000 -0.118 0.000 1.282 285 F CB -0.789 38.012 39.000 -0.332 0.000 1.010 285 F HN -0.218 nan 8.300 nan 0.000 0.485 286 F N 0.936 120.909 119.950 0.039 0.000 2.797 286 F HA 0.018 4.545 4.527 -0.000 0.000 0.302 286 F C 2.406 178.053 175.800 -0.255 0.000 1.130 286 F CA 0.519 58.380 58.000 -0.231 0.000 1.387 286 F CB -1.252 37.633 39.000 -0.192 0.000 1.107 286 F HN 0.148 nan 8.300 nan 0.000 0.577 287 Q N 1.042 120.836 119.800 -0.010 0.000 2.156 287 Q HA -0.270 4.070 4.340 -0.000 0.000 0.211 287 Q C 0.455 176.400 176.000 -0.091 0.000 0.995 287 Q CA 2.259 58.038 55.803 -0.040 0.000 0.877 287 Q CB -0.839 27.885 28.738 -0.024 0.000 0.920 287 Q HN 0.439 nan 8.270 nan 0.000 0.416 288 D N 0.607 120.928 120.400 -0.133 0.000 2.388 288 D HA 0.108 4.748 4.640 -0.000 0.000 0.221 288 D C 0.213 176.408 176.300 -0.174 0.000 1.133 288 D CA -0.398 53.520 54.000 -0.138 0.000 0.831 288 D CB 0.132 40.856 40.800 -0.127 0.000 0.962 288 D HN 0.125 nan 8.370 nan 0.000 0.502 289 V N 1.921 121.703 119.914 -0.220 0.000 2.509 289 V HA 0.187 4.307 4.120 -0.000 0.000 0.297 289 V C 0.514 176.491 176.094 -0.195 0.000 1.014 289 V CA 0.846 62.995 62.300 -0.251 0.000 1.127 289 V CB 0.158 31.707 31.823 -0.456 0.000 0.925 289 V HN 0.552 nan 8.190 nan 0.000 0.480 290 T N 3.522 117.995 114.554 -0.135 0.000 2.718 290 T HA 0.525 4.875 4.350 -0.000 0.000 0.267 290 T C -0.355 174.308 174.700 -0.061 0.000 0.957 290 T CA -0.836 61.210 62.100 -0.090 0.000 1.025 290 T CB 1.559 70.383 68.868 -0.073 0.000 1.355 290 T HN 0.552 nan 8.240 nan 0.000 0.572 291 K N 1.953 122.327 120.400 -0.042 0.000 2.687 291 K HA 0.418 4.738 4.320 -0.000 0.000 0.197 291 K C -2.727 173.849 176.600 -0.041 0.000 1.049 291 K CA -1.657 54.614 56.287 -0.028 0.000 1.030 291 K CB 0.622 33.123 32.500 0.003 0.000 1.261 291 K HN 0.432 nan 8.250 nan 0.000 0.565 292 P HA 0.076 nan 4.420 nan 0.000 0.272 292 P C -0.574 176.683 177.300 -0.072 0.000 1.230 292 P CA -0.608 62.451 63.100 -0.068 0.000 0.788 292 P CB 0.846 32.496 31.700 -0.083 0.000 0.949 293 V N 3.320 123.208 119.914 -0.045 0.000 2.644 293 V HA 0.237 4.357 4.120 -0.000 0.000 0.295 293 V C -1.132 174.942 176.094 -0.033 0.000 1.053 293 V CA -1.147 61.134 62.300 -0.032 0.000 0.987 293 V CB 0.841 32.657 31.823 -0.011 0.000 1.006 293 V HN 0.727 nan 8.190 nan 0.000 0.472 294 P HA 0.130 nan 4.420 nan 0.000 0.320 294 P C -0.587 176.793 177.300 0.132 0.000 1.421 294 P CA 0.404 63.479 63.100 -0.041 0.000 0.868 294 P CB 0.479 32.020 31.700 -0.265 0.000 2.140 295 H N -1.461 117.640 119.070 0.052 0.000 3.130 295 H HA 0.269 4.825 4.556 -0.000 0.000 0.318 295 H C -1.905 173.498 175.328 0.124 0.000 1.411 295 H CA -0.378 55.709 56.048 0.064 0.000 1.677 295 H CB -0.568 29.243 29.762 0.081 0.000 2.441 295 H HN 0.095 nan 8.280 nan 0.000 0.409 296 L N 0.000 120.901 121.223 -0.537 0.000 2.949 296 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 296 L CA 0.000 54.633 54.840 -0.346 0.000 0.813 296 L CB 0.000 41.798 42.059 -0.435 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502