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 1m56_1_I DATA FIRST_RESID 2 DATA SEQUENCE AHAKNHDYHI LPPSIWPFMA SVGAFVMLFG AVLWMHGSGP WMGLIGLVVV DATA SEQUENCE LYTMFGWWSD VVTESLEGDH TPVVRLGLRW GFILFIMSEV MFFSAWFWSF DATA SEQUENCE FKHALYPMGP ESPIIDGIFP PEGIITFDPW HLPLINTLIL LCSGCAATWA DATA SEQUENCE HHALVHENNR RDVAWGLALA IALGALFTVF QAYEYSHAAF GFAGNIYGAN DATA SEQUENCE FFMATGFHGF HVIVGTIFLL VCLIRVQRGH FTPEKHVGFE AAIWYWHFVD DATA SEQUENCE VVWLFLFASI YIWGQ 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.605 177.584 0.035 0.000 1.274 2 A CA 0.000 52.061 52.037 0.040 0.000 0.836 2 A CB 0.000 19.013 19.000 0.022 0.000 0.831 3 H N 1.981 121.041 119.070 -0.017 0.000 2.337 3 H HA -0.154 4.402 4.556 -0.001 0.000 0.288 3 H C 0.907 176.218 175.328 -0.028 0.000 1.117 3 H CA 3.606 59.642 56.048 -0.019 0.000 1.205 3 H CB 0.276 30.031 29.762 -0.011 0.000 1.353 3 H HN 1.500 nan 8.280 nan 0.000 0.480 4 A N 0.376 123.038 122.820 -0.263 0.000 3.409 4 A HA 0.335 4.654 4.320 -0.001 0.000 0.282 4 A C -0.287 177.196 177.584 -0.169 0.000 1.064 4 A CA -0.562 51.290 52.037 -0.309 0.000 0.889 4 A CB 0.245 19.017 19.000 -0.380 0.000 1.251 4 A HN 0.514 nan 8.150 nan 0.000 0.538 5 K N -0.245 120.045 120.400 -0.183 0.000 2.095 5 K HA 0.539 4.859 4.320 -0.001 0.000 0.252 5 K C -0.183 176.287 176.600 -0.217 0.000 0.977 5 K CA -0.582 55.558 56.287 -0.245 0.000 0.900 5 K CB 0.879 33.104 32.500 -0.458 0.000 1.060 5 K HN 0.199 nan 8.250 nan 0.000 0.449 6 N N -0.095 118.487 118.700 -0.196 0.000 2.235 6 N HA 0.064 4.804 4.740 -0.001 0.000 0.231 6 N C -1.170 174.310 175.510 -0.051 0.000 1.177 6 N CA -0.493 52.500 53.050 -0.094 0.000 0.874 6 N CB -0.230 38.243 38.487 -0.024 0.000 1.097 6 N HN 0.807 nan 8.380 nan 0.000 0.518 7 H N -3.163 115.886 119.070 -0.036 0.000 2.895 7 H HA 0.553 5.109 4.556 -0.001 0.000 0.373 7 H C -0.673 174.571 175.328 -0.140 0.000 1.174 7 H CA -0.875 55.111 56.048 -0.104 0.000 1.144 7 H CB 0.986 30.722 29.762 -0.043 0.000 1.793 7 H HN -0.290 nan 8.280 nan 0.000 0.551 8 D N 1.026 121.387 120.400 -0.065 0.000 2.340 8 D HA -0.003 4.636 4.640 -0.001 0.000 0.220 8 D C -0.207 176.103 176.300 0.016 0.000 1.039 8 D CA 0.364 54.320 54.000 -0.073 0.000 0.866 8 D CB -0.068 40.646 40.800 -0.144 0.000 0.913 8 D HN 0.382 nan 8.370 nan 0.000 0.523 9 Y N 0.759 121.224 120.300 0.275 0.000 2.578 9 Y HA 0.022 4.572 4.550 -0.001 0.000 0.339 9 Y C 1.044 177.079 175.900 0.226 0.000 1.231 9 Y CA -0.088 58.113 58.100 0.169 0.000 1.461 9 Y CB -0.026 38.437 38.460 0.006 0.000 1.323 9 Y HN -0.001 nan 8.280 nan 0.000 0.590 10 H N 3.588 122.816 119.070 0.263 0.000 2.864 10 H HA 0.258 4.813 4.556 -0.001 0.000 0.281 10 H C -0.881 174.537 175.328 0.149 0.000 1.093 10 H CA -0.661 55.492 56.048 0.175 0.000 1.453 10 H CB 0.185 30.027 29.762 0.133 0.000 1.462 10 H HN 0.361 nan 8.280 nan 0.000 0.480 11 I N 7.065 127.905 120.570 0.450 0.000 2.359 11 I HA 0.151 4.320 4.170 -0.001 0.000 0.294 11 I C -0.163 176.101 176.117 0.245 0.000 0.987 11 I CA -0.550 60.907 61.300 0.261 0.000 1.225 11 I CB 1.257 39.381 38.000 0.207 0.000 1.366 11 I HN 0.611 nan 8.210 nan 0.000 0.466 12 L N 7.415 128.667 121.223 0.048 0.000 2.334 12 L HA 0.517 4.857 4.340 -0.001 0.000 0.276 12 L C -1.764 175.094 176.870 -0.020 0.000 1.014 12 L CA -1.630 53.198 54.840 -0.019 0.000 0.815 12 L CB 1.630 43.577 42.059 -0.187 0.000 1.268 12 L HN 0.447 nan 8.230 nan 0.000 0.428 13 P HA 0.248 nan 4.420 nan 0.000 0.271 13 P C -2.579 174.668 177.300 -0.089 0.000 1.244 13 P CA -0.941 62.133 63.100 -0.043 0.000 0.793 13 P CB -0.517 31.154 31.700 -0.049 0.000 0.984 14 P HA 0.199 nan 4.420 nan 0.000 0.271 14 P C -0.404 176.788 177.300 -0.181 0.000 1.238 14 P CA 0.075 63.100 63.100 -0.123 0.000 0.794 14 P CB 0.342 31.977 31.700 -0.109 0.000 0.959 15 S N 0.108 115.686 115.700 -0.204 0.000 2.543 15 S HA 0.360 4.829 4.470 -0.001 0.000 0.271 15 S C 0.142 174.598 174.600 -0.240 0.000 1.148 15 S CA -0.480 57.547 58.200 -0.289 0.000 0.914 15 S CB 0.582 63.592 63.200 -0.317 0.000 1.096 15 S HN 0.342 nan 8.310 nan 0.000 0.471 16 I N 4.390 124.775 120.570 -0.309 0.000 3.035 16 I HA 0.223 4.392 4.170 -0.001 0.000 0.271 16 I C 1.294 177.474 176.117 0.104 0.000 1.190 16 I CA 0.473 61.703 61.300 -0.116 0.000 1.472 16 I CB -0.098 37.829 38.000 -0.121 0.000 1.116 16 I HN 0.773 nan 8.210 nan 0.000 0.443 17 W N 1.835 123.101 121.300 -0.056 0.000 2.280 17 W HA -0.225 4.435 4.660 -0.001 0.000 0.332 17 W C -0.233 176.355 176.519 0.114 0.000 1.300 17 W CA 1.803 59.145 57.345 -0.005 0.000 1.274 17 W CB -2.788 26.618 29.460 -0.090 0.000 1.141 17 W HN 0.184 nan 8.180 nan 0.000 0.474 18 P HA -0.231 nan 4.420 nan 0.000 0.216 18 P C 1.758 179.240 177.300 0.304 0.000 1.150 18 P CA 1.851 65.152 63.100 0.336 0.000 0.843 18 P CB -0.569 31.230 31.700 0.165 0.000 0.787 19 F N -0.150 119.878 119.950 0.130 0.000 2.084 19 F HA -0.105 4.421 4.527 -0.001 0.000 0.296 19 F C 2.414 178.293 175.800 0.132 0.000 1.111 19 F CA 1.388 59.450 58.000 0.104 0.000 1.224 19 F CB -0.905 38.135 39.000 0.066 0.000 0.991 19 F HN -0.245 nan 8.300 nan 0.000 0.471 20 M N 0.659 120.369 119.600 0.184 0.000 2.073 20 M HA -0.189 4.290 4.480 -0.001 0.000 0.258 20 M C 2.186 178.517 176.300 0.051 0.000 1.070 20 M CA 2.474 57.842 55.300 0.114 0.000 1.103 20 M CB -0.543 32.248 32.600 0.318 0.000 1.321 20 M HN 0.184 nan 8.290 nan 0.000 0.405 21 A N -0.976 121.917 122.820 0.121 0.000 2.019 21 A HA -0.106 4.214 4.320 -0.001 0.000 0.219 21 A C 2.145 179.750 177.584 0.035 0.000 1.164 21 A CA 2.019 54.101 52.037 0.076 0.000 0.644 21 A CB -0.808 18.252 19.000 0.099 0.000 0.805 21 A HN 0.627 nan 8.150 nan 0.000 0.449 22 S N -1.159 114.544 115.700 0.006 0.000 2.461 22 S HA 0.006 4.476 4.470 -0.001 0.000 0.228 22 S C 1.680 176.249 174.600 -0.051 0.000 1.005 22 S CA 0.977 59.169 58.200 -0.013 0.000 0.942 22 S CB 0.025 63.217 63.200 -0.015 0.000 0.776 22 S HN 0.336 nan 8.310 nan 0.000 0.514 23 V N 1.011 120.827 119.914 -0.162 0.000 2.599 23 V HA 0.051 4.170 4.120 -0.001 0.000 0.245 23 V C 2.488 178.622 176.094 0.066 0.000 1.046 23 V CA 1.403 63.640 62.300 -0.105 0.000 1.065 23 V CB -1.033 30.628 31.823 -0.271 0.000 0.703 23 V HN 0.516 nan 8.190 nan 0.000 0.464 24 G N 0.409 109.234 108.800 0.041 0.000 2.514 24 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.217 24 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.217 24 G C 1.760 176.716 174.900 0.094 0.000 1.198 24 G CA 1.244 46.389 45.100 0.075 0.000 0.780 24 G HN 0.597 nan 8.290 nan 0.000 0.565 25 A N -0.069 122.801 122.820 0.083 0.000 2.024 25 A HA 0.065 4.385 4.320 -0.001 0.000 0.220 25 A C 2.157 179.812 177.584 0.118 0.000 1.164 25 A CA 1.703 53.788 52.037 0.081 0.000 0.643 25 A CB -0.468 18.571 19.000 0.065 0.000 0.806 25 A HN 0.488 nan 8.150 nan 0.000 0.451 26 F N 0.358 120.322 119.950 0.023 0.000 2.098 26 F HA -0.103 4.424 4.527 -0.001 0.000 0.294 26 F C 2.214 178.082 175.800 0.113 0.000 1.107 26 F CA 1.959 59.987 58.000 0.046 0.000 1.234 26 F CB -0.432 38.576 39.000 0.013 0.000 1.002 26 F HN 0.010 nan 8.300 nan 0.000 0.472 27 V N 1.527 121.628 119.914 0.312 0.000 2.255 27 V HA -0.394 3.726 4.120 -0.001 0.000 0.247 27 V C 2.542 178.673 176.094 0.061 0.000 1.051 27 V CA 2.361 64.774 62.300 0.189 0.000 1.018 27 V CB -0.785 31.165 31.823 0.212 0.000 0.641 27 V HN 0.621 nan 8.190 nan 0.000 0.445 28 M N -0.331 119.300 119.600 0.051 0.000 2.163 28 M HA -0.268 4.212 4.480 -0.001 0.000 0.258 28 M C 2.098 178.397 176.300 -0.002 0.000 1.071 28 M CA 2.338 57.644 55.300 0.009 0.000 1.093 28 M CB -0.379 32.227 32.600 0.010 0.000 1.285 28 M HN 0.237 nan 8.290 nan 0.000 0.420 29 L N -0.678 120.544 121.223 -0.001 0.000 2.201 29 L HA -0.171 4.168 4.340 -0.001 0.000 0.212 29 L C 2.476 179.380 176.870 0.057 0.000 1.105 29 L CA 0.680 55.527 54.840 0.012 0.000 0.775 29 L CB -0.796 41.263 42.059 -0.001 0.000 0.913 29 L HN 0.417 nan 8.230 nan 0.000 0.440 30 F N 1.094 120.908 119.950 -0.227 0.000 2.206 30 F HA -0.000 4.526 4.527 -0.001 0.000 0.298 30 F C 2.165 177.921 175.800 -0.073 0.000 1.090 30 F CA 1.128 58.993 58.000 -0.225 0.000 1.323 30 F CB -0.784 37.949 39.000 -0.445 0.000 1.028 30 F HN -0.049 nan 8.300 nan 0.000 0.492 31 G N -0.445 108.307 108.800 -0.079 0.000 2.421 31 G HA2 -0.085 3.875 3.960 -0.001 0.000 0.217 31 G HA3 -0.085 3.875 3.960 -0.001 0.000 0.217 31 G C 1.839 176.740 174.900 0.001 0.000 1.143 31 G CA 0.700 45.732 45.100 -0.114 0.000 0.784 31 G HN 0.541 nan 8.290 nan 0.000 0.541 32 A N 0.255 123.096 122.820 0.036 0.000 1.898 32 A HA 0.119 4.439 4.320 -0.001 0.000 0.216 32 A C 2.583 180.292 177.584 0.208 0.000 1.181 32 A CA 1.641 53.746 52.037 0.114 0.000 0.620 32 A CB -0.608 18.432 19.000 0.067 0.000 0.819 32 A HN 0.210 nan 8.150 nan 0.000 0.442 33 V N 0.601 120.615 119.914 0.167 0.000 2.220 33 V HA -0.305 3.814 4.120 -0.001 0.000 0.246 33 V C 2.582 178.802 176.094 0.210 0.000 1.049 33 V CA 2.105 64.533 62.300 0.213 0.000 1.003 33 V CB -0.956 31.030 31.823 0.271 0.000 0.634 33 V HN 0.603 nan 8.190 nan 0.000 0.444 34 L N -1.252 120.028 121.223 0.096 0.000 2.011 34 L HA -0.322 4.017 4.340 -0.001 0.000 0.225 34 L C 2.352 179.296 176.870 0.125 0.000 1.084 34 L CA 2.720 57.597 54.840 0.061 0.000 0.791 34 L CB -0.938 41.070 42.059 -0.085 0.000 0.898 34 L HN 0.592 nan 8.230 nan 0.000 0.440 35 W N 0.842 122.108 121.300 -0.058 0.000 2.341 35 W HA -0.212 4.447 4.660 -0.001 0.000 0.283 35 W C 2.318 178.783 176.519 -0.090 0.000 1.215 35 W CA 1.384 58.683 57.345 -0.077 0.000 1.211 35 W CB -0.177 29.218 29.460 -0.108 0.000 1.131 35 W HN 0.091 nan 8.180 nan 0.000 0.552 36 M N -0.928 118.539 119.600 -0.222 0.000 2.561 36 M HA 0.007 4.487 4.480 -0.001 0.000 0.238 36 M C 0.165 176.092 176.300 -0.620 0.000 1.131 36 M CA 0.716 55.700 55.300 -0.527 0.000 1.046 36 M CB -0.129 32.257 32.600 -0.357 0.000 1.532 36 M HN -0.098 nan 8.290 nan 0.000 0.497 37 H N -0.163 118.813 119.070 -0.157 0.000 2.591 37 H HA 0.332 4.888 4.556 -0.001 0.000 0.241 37 H C 1.139 176.405 175.328 -0.104 0.000 1.292 37 H CA 0.398 56.381 56.048 -0.107 0.000 1.022 37 H CB 0.321 30.056 29.762 -0.045 0.000 1.875 37 H HN 0.494 nan 8.280 nan 0.000 0.570 38 G N 1.051 109.796 108.800 -0.092 0.000 2.328 38 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.256 38 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.256 38 G C 0.984 175.864 174.900 -0.034 0.000 1.014 38 G CA 0.875 45.932 45.100 -0.073 0.000 0.620 38 G HN 0.624 nan 8.290 nan 0.000 0.530 39 S N 0.387 116.090 115.700 0.005 0.000 2.640 39 S HA 0.636 5.106 4.470 -0.001 0.000 0.262 39 S C 0.940 175.602 174.600 0.103 0.000 1.232 39 S CA 0.571 58.803 58.200 0.052 0.000 0.988 39 S CB 1.171 64.400 63.200 0.049 0.000 1.034 39 S HN 1.736 nan 8.310 nan 0.000 0.569 40 G N 0.472 109.372 108.800 0.166 0.000 2.444 40 G HA2 0.477 4.436 3.960 -0.001 0.000 0.268 40 G HA3 0.477 4.436 3.960 -0.001 0.000 0.268 40 G C -1.457 173.520 174.900 0.128 0.000 1.203 40 G CA -1.559 43.681 45.100 0.233 0.000 0.835 40 G HN 0.610 nan 8.290 nan 0.000 0.543 41 P HA -0.146 nan 4.420 nan 0.000 0.219 41 P C 1.065 178.026 177.300 -0.565 0.000 1.146 41 P CA 1.124 63.920 63.100 -0.508 0.000 0.808 41 P CB 0.064 31.241 31.700 -0.871 0.000 0.779 42 W N 0.006 121.298 121.300 -0.013 0.000 2.308 42 W HA -0.105 4.554 4.660 -0.001 0.000 0.301 42 W C 2.754 179.253 176.519 -0.032 0.000 1.220 42 W CA 0.680 58.011 57.345 -0.023 0.000 1.240 42 W CB -1.348 28.109 29.460 -0.005 0.000 1.142 42 W HN -0.042 nan 8.180 nan 0.000 0.521 43 M N 0.512 120.172 119.600 0.100 0.000 2.288 43 M HA 0.077 4.556 4.480 -0.001 0.000 0.266 43 M C 2.147 178.433 176.300 -0.024 0.000 1.072 43 M CA 2.101 57.423 55.300 0.037 0.000 1.132 43 M CB -0.452 32.144 32.600 -0.008 0.000 1.386 43 M HN 0.051 nan 8.290 nan 0.000 0.432 44 G N 0.766 109.507 108.800 -0.098 0.000 2.394 44 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.214 44 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.214 44 G C 1.343 176.155 174.900 -0.146 0.000 1.176 44 G CA 0.512 45.527 45.100 -0.140 0.000 0.786 44 G HN 0.458 nan 8.290 nan 0.000 0.533 45 L N 0.574 121.685 121.223 -0.186 0.000 2.093 45 L HA -0.030 4.310 4.340 -0.001 0.000 0.208 45 L C 2.738 179.581 176.870 -0.045 0.000 1.085 45 L CA 0.173 54.928 54.840 -0.142 0.000 0.755 45 L CB -0.517 41.433 42.059 -0.182 0.000 0.904 45 L HN 0.061 nan 8.230 nan 0.000 0.435 46 I N 0.981 121.552 120.570 0.000 0.000 2.091 46 I HA -0.238 3.931 4.170 -0.001 0.000 0.239 46 I C 2.742 178.876 176.117 0.028 0.000 1.061 46 I CA 1.965 63.286 61.300 0.036 0.000 1.317 46 I CB -1.981 36.060 38.000 0.067 0.000 1.031 46 I HN 0.267 nan 8.210 nan 0.000 0.401 47 G N 0.979 109.794 108.800 0.025 0.000 2.529 47 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.219 47 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.219 47 G C 1.854 176.768 174.900 0.023 0.000 1.177 47 G CA 1.215 46.336 45.100 0.035 0.000 0.773 47 G HN 0.372 nan 8.290 nan 0.000 0.573 48 L N 0.304 121.524 121.223 -0.005 0.000 2.042 48 L HA -0.059 4.280 4.340 -0.001 0.000 0.210 48 L C 2.978 179.856 176.870 0.013 0.000 1.076 48 L CA 1.357 56.196 54.840 -0.002 0.000 0.749 48 L CB -0.319 41.721 42.059 -0.032 0.000 0.893 48 L HN 0.102 nan 8.230 nan 0.000 0.432 49 V N -1.373 118.546 119.914 0.008 0.000 2.332 49 V HA -0.293 3.826 4.120 -0.001 0.000 0.248 49 V C 2.383 178.505 176.094 0.047 0.000 1.055 49 V CA 1.733 64.041 62.300 0.013 0.000 1.038 49 V CB -0.149 31.673 31.823 -0.002 0.000 0.651 49 V HN 0.330 nan 8.190 nan 0.000 0.450 50 V N -0.760 119.192 119.914 0.064 0.000 2.323 50 V HA -0.185 3.934 4.120 -0.001 0.000 0.244 50 V C 2.394 178.558 176.094 0.117 0.000 1.041 50 V CA 1.767 64.139 62.300 0.120 0.000 1.025 50 V CB -0.123 31.764 31.823 0.106 0.000 0.656 50 V HN 0.390 nan 8.190 nan 0.000 0.451 51 V N -0.190 119.759 119.914 0.059 0.000 2.380 51 V HA -0.303 3.816 4.120 -0.001 0.000 0.251 51 V C 2.285 178.370 176.094 -0.015 0.000 1.063 51 V CA 2.101 64.409 62.300 0.013 0.000 1.055 51 V CB -0.477 31.349 31.823 0.005 0.000 0.657 51 V HN 0.449 nan 8.190 nan 0.000 0.455 52 L N -1.833 119.407 121.223 0.028 0.000 2.109 52 L HA -0.166 4.174 4.340 -0.001 0.000 0.207 52 L C 2.435 179.359 176.870 0.090 0.000 1.086 52 L CA 1.542 56.408 54.840 0.043 0.000 0.760 52 L CB -0.516 41.574 42.059 0.052 0.000 0.910 52 L HN 0.398 nan 8.230 nan 0.000 0.437 53 Y N 0.869 121.142 120.300 -0.046 0.000 2.163 53 Y HA -0.243 4.307 4.550 -0.001 0.000 0.288 53 Y C 2.652 178.450 175.900 -0.171 0.000 1.136 53 Y CA 1.866 59.938 58.100 -0.048 0.000 1.147 53 Y CB -0.715 37.733 38.460 -0.020 0.000 0.987 53 Y HN 0.090 nan 8.280 nan 0.000 0.509 54 T N 0.764 115.196 114.554 -0.205 0.000 2.708 54 T HA -0.231 4.118 4.350 -0.001 0.000 0.266 54 T C 2.091 176.531 174.700 -0.434 0.000 1.037 54 T CA 2.002 63.842 62.100 -0.432 0.000 1.146 54 T CB -0.355 68.440 68.868 -0.121 0.000 0.865 54 T HN 0.315 nan 8.240 nan 0.000 0.435 55 M N 0.007 119.399 119.600 -0.347 0.000 2.159 55 M HA -0.014 4.466 4.480 -0.001 0.000 0.263 55 M C 2.086 178.183 176.300 -0.339 0.000 1.063 55 M CA 1.549 56.501 55.300 -0.581 0.000 1.110 55 M CB -0.427 31.861 32.600 -0.520 0.000 1.374 55 M HN 0.218 nan 8.290 nan 0.000 0.411 56 F N 0.774 120.583 119.950 -0.234 0.000 2.163 56 F HA 0.029 4.555 4.527 -0.001 0.000 0.297 56 F C 2.084 177.774 175.800 -0.184 0.000 1.094 56 F CA 1.500 59.460 58.000 -0.067 0.000 1.290 56 F CB -0.787 38.199 39.000 -0.023 0.000 1.017 56 F HN 0.021 nan 8.300 nan 0.000 0.483 57 G N 0.397 108.829 108.800 -0.613 0.000 2.524 57 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.215 57 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.215 57 G C 1.537 176.155 174.900 -0.470 0.000 1.239 57 G CA 0.704 45.116 45.100 -1.147 0.000 0.798 57 G HN 0.545 nan 8.290 nan 0.000 0.557 58 W N 0.693 121.617 121.300 -0.627 0.000 2.277 58 W HA -0.168 4.492 4.660 -0.001 0.000 0.327 58 W C 2.181 178.722 176.519 0.038 0.000 1.284 58 W CA 1.737 59.059 57.345 -0.039 0.000 1.277 58 W CB -0.797 28.495 29.460 -0.280 0.000 1.141 58 W HN 0.364 nan 8.180 nan 0.000 0.482 59 W N 0.218 121.673 121.300 0.257 0.000 2.425 59 W HA -0.081 4.578 4.660 -0.001 0.000 0.277 59 W C 2.825 179.367 176.519 0.038 0.000 1.231 59 W CA 1.514 58.949 57.345 0.151 0.000 1.248 59 W CB -1.563 27.931 29.460 0.056 0.000 1.117 59 W HN -0.123 nan 8.180 nan 0.000 0.568 60 S N 0.338 116.079 115.700 0.069 0.000 2.359 60 S HA -0.173 4.297 4.470 -0.001 0.000 0.224 60 S C 1.312 175.965 174.600 0.089 0.000 1.035 60 S CA 1.855 60.014 58.200 -0.069 0.000 1.018 60 S CB -0.221 62.801 63.200 -0.297 0.000 0.876 60 S HN 0.096 nan 8.310 nan 0.000 0.448 61 D N 0.502 121.015 120.400 0.188 0.000 2.264 61 D HA -0.018 4.621 4.640 -0.001 0.000 0.208 61 D C 1.861 178.285 176.300 0.208 0.000 0.966 61 D CA 0.399 54.521 54.000 0.203 0.000 0.864 61 D CB -0.269 40.692 40.800 0.268 0.000 0.933 61 D HN 0.214 nan 8.370 nan 0.000 0.499 62 V N 0.219 120.308 119.914 0.291 0.000 2.307 62 V HA -0.203 3.917 4.120 -0.001 0.000 0.245 62 V C 2.552 178.764 176.094 0.197 0.000 1.045 62 V CA 1.018 63.514 62.300 0.326 0.000 1.024 62 V CB -0.430 31.667 31.823 0.457 0.000 0.651 62 V HN 0.074 nan 8.190 nan 0.000 0.449 63 V N -0.110 119.881 119.914 0.128 0.000 2.237 63 V HA -0.295 3.824 4.120 -0.001 0.000 0.245 63 V C 2.592 178.659 176.094 -0.044 0.000 1.046 63 V CA 2.673 64.978 62.300 0.008 0.000 1.007 63 V CB -1.222 30.625 31.823 0.039 0.000 0.638 63 V HN 0.615 nan 8.190 nan 0.000 0.445 64 T N -0.125 114.436 114.554 0.013 0.000 2.624 64 T HA -0.342 4.008 4.350 -0.001 0.000 0.266 64 T C 1.762 176.457 174.700 -0.008 0.000 1.050 64 T CA 2.317 64.419 62.100 0.004 0.000 1.163 64 T CB -0.417 68.480 68.868 0.048 0.000 0.861 64 T HN 0.620 nan 8.240 nan 0.000 0.443 65 E N 0.345 120.575 120.200 0.050 0.000 2.150 65 E HA -0.090 4.260 4.350 -0.001 0.000 0.193 65 E C 2.476 179.071 176.600 -0.008 0.000 0.985 65 E CA 1.114 57.573 56.400 0.098 0.000 0.814 65 E CB -0.156 29.726 29.700 0.303 0.000 0.752 65 E HN 0.448 nan 8.360 nan 0.000 0.466 66 S N 0.536 116.101 115.700 -0.225 0.000 2.406 66 S HA -0.058 4.411 4.470 -0.001 0.000 0.228 66 S C 1.970 176.397 174.600 -0.287 0.000 1.020 66 S CA 0.508 58.355 58.200 -0.588 0.000 0.965 66 S CB -0.092 62.446 63.200 -1.103 0.000 0.798 66 S HN 0.180 nan 8.310 nan 0.000 0.488 67 L N 0.936 122.027 121.223 -0.221 0.000 2.141 67 L HA 0.045 4.384 4.340 -0.001 0.000 0.209 67 L C 2.318 179.121 176.870 -0.111 0.000 1.094 67 L CA 1.151 55.884 54.840 -0.179 0.000 0.763 67 L CB -0.586 41.350 42.059 -0.206 0.000 0.908 67 L HN 0.388 nan 8.230 nan 0.000 0.437 68 E N 0.480 120.631 120.200 -0.083 0.000 2.516 68 E HA -0.029 4.320 4.350 -0.001 0.000 0.199 68 E C 1.262 177.828 176.600 -0.058 0.000 1.069 68 E CA 0.497 56.864 56.400 -0.056 0.000 0.876 68 E CB -0.034 29.645 29.700 -0.034 0.000 0.843 68 E HN 0.585 nan 8.360 nan 0.000 0.530 69 G N 2.101 110.863 108.800 -0.063 0.000 2.147 69 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.244 69 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.244 69 G C 0.382 175.266 174.900 -0.027 0.000 1.005 69 G CA 0.393 45.470 45.100 -0.038 0.000 0.713 69 G HN 0.251 nan 8.290 nan 0.000 0.515 70 D N -0.325 120.048 120.400 -0.044 0.000 2.317 70 D HA 0.018 4.657 4.640 -0.001 0.000 0.211 70 D C 1.021 177.333 176.300 0.020 0.000 0.966 70 D CA 0.373 54.285 54.000 -0.147 0.000 0.876 70 D CB -0.076 40.468 40.800 -0.427 0.000 0.927 70 D HN 0.706 nan 8.370 nan 0.000 0.519 71 H N 1.043 120.090 119.070 -0.038 0.000 2.768 71 H HA 0.116 4.671 4.556 -0.001 0.000 0.228 71 H C 0.203 175.550 175.328 0.032 0.000 1.812 71 H CA -0.205 55.867 56.048 0.038 0.000 1.273 71 H CB -0.089 29.707 29.762 0.057 0.000 1.631 71 H HN -0.133 nan 8.280 nan 0.000 0.526 72 T N 2.233 116.838 114.554 0.085 0.000 2.855 72 T HA -0.052 4.297 4.350 -0.001 0.000 0.314 72 T C -0.996 173.731 174.700 0.045 0.000 1.077 72 T CA -1.260 60.867 62.100 0.044 0.000 1.095 72 T CB 0.961 69.835 68.868 0.011 0.000 0.987 72 T HN 0.399 nan 8.240 nan 0.000 0.546 73 P HA -0.235 nan 4.420 nan 0.000 0.221 73 P C 1.726 179.053 177.300 0.045 0.000 1.160 73 P CA 2.022 65.143 63.100 0.035 0.000 0.933 73 P CB -0.458 31.253 31.700 0.017 0.000 0.793 74 V N -2.804 117.132 119.914 0.036 0.000 2.270 74 V HA -0.190 3.930 4.120 -0.001 0.000 0.245 74 V C 2.406 178.582 176.094 0.138 0.000 1.043 74 V CA 2.047 64.403 62.300 0.092 0.000 1.014 74 V CB -1.965 29.920 31.823 0.103 0.000 0.645 74 V HN -0.063 nan 8.190 nan 0.000 0.447 75 V N 0.982 120.973 119.914 0.127 0.000 2.250 75 V HA -0.374 3.746 4.120 -0.001 0.000 0.253 75 V C 3.008 179.111 176.094 0.014 0.000 1.065 75 V CA 2.996 65.355 62.300 0.097 0.000 1.039 75 V CB -1.124 30.736 31.823 0.063 0.000 0.647 75 V HN 0.541 nan 8.190 nan 0.000 0.446 76 R N -0.801 119.696 120.500 -0.005 0.000 2.159 76 R HA -0.160 4.180 4.340 -0.001 0.000 0.237 76 R C 2.127 178.477 176.300 0.083 0.000 1.131 76 R CA 1.468 57.580 56.100 0.019 0.000 0.982 76 R CB -0.410 29.933 30.300 0.072 0.000 0.868 76 R HN 0.425 nan 8.270 nan 0.000 0.453 77 L N -0.284 121.007 121.223 0.113 0.000 2.341 77 L HA 0.142 4.481 4.340 -0.001 0.000 0.214 77 L C 1.973 178.987 176.870 0.240 0.000 1.115 77 L CA 1.269 56.196 54.840 0.144 0.000 0.820 77 L CB -0.173 41.957 42.059 0.119 0.000 0.944 77 L HN 0.082 nan 8.230 nan 0.000 0.452 78 G N -0.613 108.328 108.800 0.236 0.000 2.408 78 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.215 78 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.215 78 G C 1.511 176.577 174.900 0.278 0.000 1.156 78 G CA 0.693 45.966 45.100 0.289 0.000 0.793 78 G HN 0.376 nan 8.290 nan 0.000 0.535 79 L N -0.186 121.161 121.223 0.207 0.000 2.056 79 L HA -0.002 4.338 4.340 -0.001 0.000 0.207 79 L C 3.137 180.195 176.870 0.314 0.000 1.078 79 L CA 0.854 55.827 54.840 0.221 0.000 0.749 79 L CB -0.282 41.854 42.059 0.129 0.000 0.901 79 L HN 0.118 nan 8.230 nan 0.000 0.433 80 R N -1.252 119.437 120.500 0.315 0.000 2.091 80 R HA -0.216 4.123 4.340 -0.001 0.000 0.238 80 R C 2.154 178.750 176.300 0.493 0.000 1.136 80 R CA 1.629 57.984 56.100 0.425 0.000 0.959 80 R CB -0.425 30.090 30.300 0.360 0.000 0.856 80 R HN 0.385 nan 8.270 nan 0.000 0.437 81 W N 1.017 122.444 121.300 0.212 0.000 2.407 81 W HA 0.054 4.714 4.660 -0.001 0.000 0.305 81 W C 2.143 178.749 176.519 0.146 0.000 1.196 81 W CA 1.371 58.799 57.345 0.139 0.000 1.311 81 W CB -1.014 28.507 29.460 0.101 0.000 1.135 81 W HN 0.143 nan 8.180 nan 0.000 0.514 82 G N 0.044 109.080 108.800 0.394 0.000 2.545 82 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.217 82 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.217 82 G C 1.571 176.638 174.900 0.280 0.000 1.218 82 G CA 1.141 46.388 45.100 0.244 0.000 0.787 82 G HN 0.189 nan 8.290 nan 0.000 0.571 83 F N 1.329 121.416 119.950 0.228 0.000 2.115 83 F HA -0.121 4.406 4.527 -0.001 0.000 0.300 83 F C 2.626 178.583 175.800 0.261 0.000 1.092 83 F CA 1.445 59.584 58.000 0.232 0.000 1.245 83 F CB -0.080 39.071 39.000 0.253 0.000 0.995 83 F HN 0.097 nan 8.300 nan 0.000 0.481 84 I N -0.563 120.231 120.570 0.374 0.000 2.493 84 I HA -0.297 3.873 4.170 -0.001 0.000 0.254 84 I C 2.090 178.259 176.117 0.087 0.000 1.160 84 I CA 0.857 62.258 61.300 0.169 0.000 1.445 84 I CB -0.477 37.566 38.000 0.072 0.000 1.086 84 I HN 0.166 nan 8.210 nan 0.000 0.433 85 L N -0.396 120.896 121.223 0.116 0.000 2.072 85 L HA -0.174 4.165 4.340 -0.001 0.000 0.205 85 L C 2.581 179.439 176.870 -0.020 0.000 1.079 85 L CA 1.133 55.989 54.840 0.028 0.000 0.752 85 L CB -0.698 41.369 42.059 0.013 0.000 0.906 85 L HN 0.156 nan 8.230 nan 0.000 0.436 86 F N 1.284 121.125 119.950 -0.183 0.000 2.091 86 F HA -0.284 4.243 4.527 -0.001 0.000 0.299 86 F C 2.287 177.910 175.800 -0.294 0.000 1.103 86 F CA 1.717 59.546 58.000 -0.285 0.000 1.228 86 F CB -0.148 38.511 39.000 -0.569 0.000 0.984 86 F HN -0.104 nan 8.300 nan 0.000 0.477 87 I N -0.352 120.094 120.570 -0.206 0.000 2.493 87 I HA -0.319 3.850 4.170 -0.001 0.000 0.254 87 I C 2.237 178.065 176.117 -0.482 0.000 1.160 87 I CA 1.117 62.157 61.300 -0.433 0.000 1.445 87 I CB -0.345 37.502 38.000 -0.255 0.000 1.086 87 I HN 0.245 nan 8.210 nan 0.000 0.433 88 M N -0.114 119.327 119.600 -0.266 0.000 2.254 88 M HA -0.129 4.350 4.480 -0.001 0.000 0.265 88 M C 2.578 178.773 176.300 -0.175 0.000 1.066 88 M CA 1.720 56.908 55.300 -0.187 0.000 1.123 88 M CB -0.376 32.162 32.600 -0.103 0.000 1.388 88 M HN 0.327 nan 8.290 nan 0.000 0.425 89 S N 0.354 115.919 115.700 -0.226 0.000 2.368 89 S HA -0.104 4.365 4.470 -0.001 0.000 0.224 89 S C 1.700 176.205 174.600 -0.157 0.000 1.029 89 S CA 0.892 58.975 58.200 -0.194 0.000 0.988 89 S CB -0.474 62.573 63.200 -0.255 0.000 0.838 89 S HN 0.417 nan 8.310 nan 0.000 0.462 90 E N 1.202 121.207 120.200 -0.324 0.000 2.058 90 E HA -0.104 4.245 4.350 -0.001 0.000 0.194 90 E C 2.341 179.050 176.600 0.181 0.000 0.997 90 E CA 1.397 57.746 56.400 -0.084 0.000 0.801 90 E CB -0.751 28.686 29.700 -0.438 0.000 0.746 90 E HN 0.449 nan 8.360 nan 0.000 0.450 91 V N 1.783 121.676 119.914 -0.034 0.000 2.287 91 V HA -0.285 3.834 4.120 -0.001 0.000 0.248 91 V C 2.425 178.670 176.094 0.253 0.000 1.053 91 V CA 1.637 64.044 62.300 0.177 0.000 1.027 91 V CB -0.421 31.423 31.823 0.035 0.000 0.646 91 V HN 0.295 nan 8.190 nan 0.000 0.447 92 M N -1.265 118.430 119.600 0.159 0.000 2.279 92 M HA -0.146 4.333 4.480 -0.001 0.000 0.264 92 M C 2.146 178.623 176.300 0.294 0.000 1.062 92 M CA 1.652 57.056 55.300 0.174 0.000 1.099 92 M CB -1.296 31.360 32.600 0.094 0.000 1.394 92 M HN 0.472 nan 8.290 nan 0.000 0.426 93 F N 0.814 120.883 119.950 0.198 0.000 2.146 93 F HA -0.151 4.376 4.527 -0.001 0.000 0.298 93 F C 1.855 177.798 175.800 0.238 0.000 1.096 93 F CA 1.201 59.300 58.000 0.165 0.000 1.275 93 F CB -0.757 38.359 39.000 0.194 0.000 1.008 93 F HN -0.036 nan 8.300 nan 0.000 0.480 94 F N 0.713 120.808 119.950 0.243 0.000 2.365 94 F HA -0.107 4.419 4.527 -0.001 0.000 0.300 94 F C 2.897 178.974 175.800 0.462 0.000 1.090 94 F CA 1.231 59.456 58.000 0.375 0.000 1.408 94 F CB -1.221 38.043 39.000 0.441 0.000 1.060 94 F HN 0.137 nan 8.300 nan 0.000 0.534 95 S N -0.198 115.770 115.700 0.447 0.000 2.447 95 S HA -0.089 4.380 4.470 -0.001 0.000 0.233 95 S C 2.135 176.950 174.600 0.358 0.000 1.006 95 S CA 0.738 59.149 58.200 0.351 0.000 0.957 95 S CB -0.528 62.789 63.200 0.195 0.000 0.773 95 S HN 0.229 nan 8.310 nan 0.000 0.507 96 A N 1.016 123.938 122.820 0.170 0.000 1.855 96 A HA 0.171 4.491 4.320 -0.001 0.000 0.213 96 A C 1.866 179.418 177.584 -0.054 0.000 1.195 96 A CA 0.829 52.858 52.037 -0.013 0.000 0.610 96 A CB -1.283 17.491 19.000 -0.377 0.000 0.837 96 A HN 0.728 nan 8.150 nan 0.000 0.444 97 W N -1.054 120.284 121.300 0.064 0.000 2.332 97 W HA -0.164 4.496 4.660 -0.001 0.000 0.321 97 W C 2.033 178.610 176.519 0.097 0.000 1.219 97 W CA 0.749 58.087 57.345 -0.011 0.000 1.277 97 W CB -0.766 28.555 29.460 -0.231 0.000 1.161 97 W HN 0.319 nan 8.180 nan 0.000 0.476 98 F N -1.018 119.182 119.950 0.417 0.000 2.192 98 F HA -0.277 4.249 4.527 -0.001 0.000 0.301 98 F C 2.160 178.314 175.800 0.590 0.000 1.079 98 F CA 1.442 59.714 58.000 0.453 0.000 1.303 98 F CB -0.947 38.339 39.000 0.477 0.000 1.024 98 F HN 0.009 nan 8.300 nan 0.000 0.494 99 W N 0.284 121.832 121.300 0.413 0.000 2.402 99 W HA -0.120 4.540 4.660 -0.001 0.000 0.286 99 W C 2.539 179.163 176.519 0.174 0.000 1.221 99 W CA 1.477 58.983 57.345 0.268 0.000 1.257 99 W CB -1.004 28.531 29.460 0.124 0.000 1.120 99 W HN -0.055 nan 8.180 nan 0.000 0.551 100 S N -0.340 115.549 115.700 0.315 0.000 2.345 100 S HA -0.178 4.292 4.470 -0.001 0.000 0.219 100 S C 1.904 176.575 174.600 0.119 0.000 1.031 100 S CA 1.316 59.562 58.200 0.076 0.000 0.984 100 S CB -1.014 62.264 63.200 0.128 0.000 0.874 100 S HN 0.208 nan 8.310 nan 0.000 0.451 101 F N 1.577 121.564 119.950 0.062 0.000 2.043 101 F HA -0.174 4.352 4.527 -0.001 0.000 0.297 101 F C 1.682 177.358 175.800 -0.206 0.000 1.121 101 F CA 1.974 59.895 58.000 -0.132 0.000 1.199 101 F CB -0.716 38.075 39.000 -0.349 0.000 0.968 101 F HN 0.262 nan 8.300 nan 0.000 0.478 102 F N 0.587 120.658 119.950 0.203 0.000 2.307 102 F HA -0.182 4.345 4.527 -0.001 0.000 0.301 102 F C 2.416 178.170 175.800 -0.076 0.000 1.076 102 F CA 1.571 59.583 58.000 0.019 0.000 1.383 102 F CB -0.675 38.391 39.000 0.110 0.000 1.055 102 F HN -0.004 nan 8.300 nan 0.000 0.526 103 K N -0.234 120.229 120.400 0.106 0.000 2.186 103 K HA -0.079 4.241 4.320 -0.001 0.000 0.202 103 K C 1.553 178.073 176.600 -0.132 0.000 1.052 103 K CA 1.283 57.590 56.287 0.034 0.000 0.965 103 K CB -0.279 32.198 32.500 -0.037 0.000 0.746 103 K HN 0.336 nan 8.250 nan 0.000 0.457 104 H N -0.913 118.089 119.070 -0.113 0.000 2.525 104 H HA 0.138 4.694 4.556 -0.001 0.000 0.275 104 H C 1.631 176.753 175.328 -0.344 0.000 0.984 104 H CA 0.695 56.657 56.048 -0.142 0.000 1.264 104 H CB 0.480 30.179 29.762 -0.105 0.000 1.432 104 H HN 0.265 nan 8.280 nan 0.000 0.549 105 A N 0.217 122.692 122.820 -0.576 0.000 2.072 105 A HA 0.044 4.363 4.320 -0.001 0.000 0.216 105 A C 1.945 179.178 177.584 -0.585 0.000 1.156 105 A CA 0.596 51.934 52.037 -1.165 0.000 0.701 105 A CB -0.071 17.900 19.000 -1.715 0.000 0.816 105 A HN 0.299 nan 8.150 nan 0.000 0.458 106 L N -2.314 118.664 121.223 -0.408 0.000 2.269 106 L HA 0.112 4.452 4.340 -0.001 0.000 0.200 106 L C -0.037 176.394 176.870 -0.733 0.000 1.069 106 L CA 0.531 55.024 54.840 -0.579 0.000 0.804 106 L CB 0.128 41.672 42.059 -0.859 0.000 0.987 106 L HN 0.457 nan 8.230 nan 0.000 0.468 107 Y N 0.072 120.387 120.300 0.026 0.000 2.837 107 Y HA 0.369 4.918 4.550 -0.001 0.000 0.356 107 Y C -2.391 173.549 175.900 0.067 0.000 1.035 107 Y CA -3.759 54.368 58.100 0.045 0.000 1.165 107 Y CB -0.464 38.023 38.460 0.045 0.000 1.147 107 Y HN -0.037 nan 8.280 nan 0.000 0.628 108 P HA 0.125 nan 4.420 nan 0.000 0.274 108 P C -0.079 177.307 177.300 0.144 0.000 1.231 108 P CA -0.181 63.009 63.100 0.150 0.000 0.790 108 P CB 0.879 32.659 31.700 0.133 0.000 0.951 109 M N 1.264 120.939 119.600 0.125 0.000 2.235 109 M HA 0.566 5.046 4.480 -0.001 0.000 0.351 109 M C 0.734 177.070 176.300 0.060 0.000 1.178 109 M CA 0.131 55.486 55.300 0.091 0.000 1.143 109 M CB 0.468 33.111 32.600 0.072 0.000 1.530 109 M HN 0.539 nan 8.290 nan 0.000 0.461 110 G N 2.408 111.239 108.800 0.051 0.000 2.759 110 G HA2 0.526 4.486 3.960 -0.001 0.000 0.297 110 G HA3 0.526 4.486 3.960 -0.001 0.000 0.297 110 G C -2.581 172.336 174.900 0.029 0.000 1.434 110 G CA -1.040 44.081 45.100 0.034 0.000 0.980 110 G HN 0.371 nan 8.290 nan 0.000 0.531 111 P HA -0.239 nan 4.420 nan 0.000 0.227 111 P C 0.916 178.225 177.300 0.016 0.000 1.154 111 P CA 1.638 64.747 63.100 0.015 0.000 0.879 111 P CB 0.336 32.042 31.700 0.009 0.000 0.779 112 E N -1.902 118.310 120.200 0.020 0.000 2.499 112 E HA 0.164 4.513 4.350 -0.001 0.000 0.199 112 E C -0.102 176.513 176.600 0.024 0.000 1.016 112 E CA -0.185 56.226 56.400 0.019 0.000 0.933 112 E CB 0.163 29.873 29.700 0.017 0.000 1.050 112 E HN 0.130 nan 8.360 nan 0.000 0.462 113 S N 3.225 118.943 115.700 0.030 0.000 2.537 113 S HA 0.050 4.520 4.470 -0.001 0.000 0.286 113 S C -1.162 173.453 174.600 0.026 0.000 1.299 113 S CA -0.739 57.484 58.200 0.038 0.000 1.067 113 S CB 0.565 63.794 63.200 0.049 0.000 0.864 113 S HN 0.261 nan 8.310 nan 0.000 0.494 114 P HA 0.237 nan 4.420 nan 0.000 0.261 114 P C 0.945 178.254 177.300 0.014 0.000 1.268 114 P CA 0.070 63.181 63.100 0.019 0.000 0.833 114 P CB 0.019 31.716 31.700 -0.005 0.000 1.231 115 I N -0.098 120.480 120.570 0.012 0.000 2.087 115 I HA -0.184 3.986 4.170 -0.001 0.000 0.240 115 I C 1.185 177.316 176.117 0.024 0.000 1.054 115 I CA 1.402 62.710 61.300 0.012 0.000 1.311 115 I CB -0.427 37.580 38.000 0.012 0.000 1.024 115 I HN -0.081 nan 8.210 nan 0.000 0.402 116 I N 0.929 121.518 120.570 0.031 0.000 2.474 116 I HA 0.246 4.415 4.170 -0.001 0.000 0.294 116 I C -0.537 175.615 176.117 0.058 0.000 1.005 116 I CA -0.491 60.835 61.300 0.043 0.000 1.113 116 I CB 1.361 39.381 38.000 0.033 0.000 1.289 116 I HN 0.061 nan 8.210 nan 0.000 0.436 117 D N 3.944 124.393 120.400 0.081 0.000 2.312 117 D HA 0.367 5.006 4.640 -0.001 0.000 0.248 117 D C 0.627 176.971 176.300 0.073 0.000 1.086 117 D CA -0.111 53.948 54.000 0.099 0.000 0.948 117 D CB 1.782 42.669 40.800 0.145 0.000 1.162 117 D HN 0.678 nan 8.370 nan 0.000 0.446 118 G N 0.126 108.969 108.800 0.072 0.000 2.679 118 G HA2 0.401 4.361 3.960 -0.001 0.000 0.202 118 G HA3 0.401 4.361 3.960 -0.001 0.000 0.202 118 G C -0.101 174.830 174.900 0.052 0.000 1.566 118 G CA -0.085 45.046 45.100 0.051 0.000 1.074 118 G HN 0.416 nan 8.290 nan 0.000 0.564 119 I N -1.099 119.496 120.570 0.043 0.000 2.646 119 I HA 0.588 4.758 4.170 -0.001 0.000 0.299 119 I C -1.112 175.049 176.117 0.073 0.000 1.036 119 I CA -0.526 60.795 61.300 0.035 0.000 1.074 119 I CB 2.302 40.292 38.000 -0.016 0.000 1.258 119 I HN 0.361 nan 8.210 nan 0.000 0.430 120 F N 5.611 125.502 119.950 -0.098 0.000 2.596 120 F HA 0.743 5.269 4.527 -0.001 0.000 0.311 120 F C -2.640 173.061 175.800 -0.164 0.000 1.116 120 F CA -1.896 56.028 58.000 -0.127 0.000 0.957 120 F CB 1.353 40.267 39.000 -0.142 0.000 1.250 120 F HN 0.263 nan 8.300 nan 0.000 0.444 121 P HA 0.266 nan 4.420 nan 0.000 0.269 121 P C -2.708 174.249 177.300 -0.572 0.000 1.215 121 P CA -0.831 61.433 63.100 -1.393 0.000 0.780 121 P CB -0.203 30.799 31.700 -1.163 0.000 0.898 122 P HA -0.066 nan 4.420 nan 0.000 0.264 122 P C -0.046 177.119 177.300 -0.226 0.000 1.173 122 P CA 0.475 63.448 63.100 -0.212 0.000 0.761 122 P CB 0.216 31.822 31.700 -0.157 0.000 0.794 123 E N 2.259 122.374 120.200 -0.142 0.000 2.558 123 E HA 0.210 4.560 4.350 -0.001 0.000 0.255 123 E C 1.416 177.935 176.600 -0.135 0.000 0.968 123 E CA 1.784 58.107 56.400 -0.128 0.000 0.939 123 E CB -0.845 28.805 29.700 -0.082 0.000 0.921 123 E HN 0.708 nan 8.360 nan 0.000 0.477 124 G N 4.167 112.879 108.800 -0.147 0.000 2.143 124 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.248 124 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.248 124 G C 0.126 174.927 174.900 -0.166 0.000 0.991 124 G CA 0.055 45.075 45.100 -0.134 0.000 0.689 124 G HN 0.434 nan 8.290 nan 0.000 0.522 125 I N 0.626 121.042 120.570 -0.256 0.000 2.385 125 I HA 0.483 4.653 4.170 -0.001 0.000 0.294 125 I C 0.595 176.491 176.117 -0.369 0.000 0.988 125 I CA -0.935 60.151 61.300 -0.357 0.000 1.265 125 I CB 1.505 39.125 38.000 -0.633 0.000 1.388 125 I HN 0.000 nan 8.210 nan 0.000 0.480 126 I N 5.415 125.811 120.570 -0.290 0.000 2.428 126 I HA 0.093 4.262 4.170 -0.001 0.000 0.279 126 I C 0.564 176.526 176.117 -0.258 0.000 1.040 126 I CA -0.451 60.697 61.300 -0.253 0.000 1.171 126 I CB 1.326 39.213 38.000 -0.189 0.000 1.312 126 I HN 0.609 nan 8.210 nan 0.000 0.470 127 T N 2.093 116.463 114.554 -0.306 0.000 2.855 127 T HA 0.172 4.521 4.350 -0.001 0.000 0.322 127 T C -0.038 174.670 174.700 0.014 0.000 1.088 127 T CA -0.072 61.928 62.100 -0.167 0.000 1.104 127 T CB 0.476 69.247 68.868 -0.161 0.000 0.996 127 T HN 0.051 nan 8.240 nan 0.000 0.549 128 F N 0.355 120.327 119.950 0.038 0.000 2.370 128 F HA 0.339 4.866 4.527 -0.001 0.000 0.324 128 F C 1.044 176.918 175.800 0.123 0.000 1.116 128 F CA -1.212 56.861 58.000 0.122 0.000 1.123 128 F CB 0.453 39.613 39.000 0.267 0.000 1.238 128 F HN 0.580 nan 8.300 nan 0.000 0.536 129 D N 3.131 123.736 120.400 0.341 0.000 2.346 129 D HA 0.133 4.772 4.640 -0.001 0.000 0.260 129 D C -1.709 174.704 176.300 0.188 0.000 1.252 129 D CA -2.093 52.049 54.000 0.237 0.000 0.895 129 D CB 1.012 41.952 40.800 0.233 0.000 1.097 129 D HN 0.074 nan 8.370 nan 0.000 0.489 130 P HA -0.103 nan 4.420 nan 0.000 0.218 130 P C 0.448 177.472 177.300 -0.461 0.000 1.146 130 P CA 1.152 63.990 63.100 -0.437 0.000 0.813 130 P CB -0.036 31.090 31.700 -0.956 0.000 0.778 131 W N -2.721 118.698 121.300 0.198 0.000 3.239 131 W HA 0.261 4.920 4.660 -0.001 0.000 0.348 131 W C 2.129 178.766 176.519 0.196 0.000 1.183 131 W CA -0.283 57.178 57.345 0.193 0.000 1.819 131 W CB -0.847 28.704 29.460 0.153 0.000 1.091 131 W HN 0.184 nan 8.180 nan 0.000 0.629 132 H N -0.759 118.459 119.070 0.246 0.000 2.393 132 H HA 0.133 4.689 4.556 -0.001 0.000 0.301 132 H C 1.601 177.018 175.328 0.149 0.000 1.019 132 H CA 1.229 57.392 56.048 0.192 0.000 1.311 132 H CB 0.025 29.893 29.762 0.178 0.000 1.475 132 H HN 0.011 nan 8.280 nan 0.000 0.572 133 L N -0.143 121.074 121.223 -0.009 0.000 2.600 133 L HA 0.349 4.689 4.340 -0.001 0.000 0.213 133 L C -1.253 175.617 176.870 -0.001 0.000 1.045 133 L CA -0.130 54.668 54.840 -0.070 0.000 0.863 133 L CB -0.160 41.936 42.059 0.061 0.000 1.189 133 L HN 0.138 nan 8.230 nan 0.000 0.484 134 P HA -0.197 nan 4.420 nan 0.000 0.216 134 P C 1.839 179.217 177.300 0.130 0.000 1.157 134 P CA 1.376 64.454 63.100 -0.038 0.000 0.880 134 P CB 0.041 31.594 31.700 -0.244 0.000 0.791 135 L N -1.137 120.175 121.223 0.148 0.000 2.093 135 L HA -0.120 4.220 4.340 -0.001 0.000 0.208 135 L C 2.160 179.034 176.870 0.006 0.000 1.085 135 L CA 1.609 56.488 54.840 0.065 0.000 0.755 135 L CB -1.360 40.833 42.059 0.224 0.000 0.904 135 L HN -0.123 nan 8.230 nan 0.000 0.435 136 I N -0.001 120.581 120.570 0.019 0.000 2.091 136 I HA -0.347 3.822 4.170 -0.001 0.000 0.239 136 I C 2.162 178.238 176.117 -0.068 0.000 1.061 136 I CA 1.442 62.733 61.300 -0.015 0.000 1.317 136 I CB -1.460 36.562 38.000 0.037 0.000 1.031 136 I HN 0.373 nan 8.210 nan 0.000 0.401 137 N N 0.178 118.839 118.700 -0.066 0.000 2.381 137 N HA -0.103 4.637 4.740 -0.001 0.000 0.182 137 N C 1.753 177.320 175.510 0.094 0.000 1.025 137 N CA 1.313 54.277 53.050 -0.144 0.000 0.888 137 N CB -0.187 38.026 38.487 -0.457 0.000 0.965 137 N HN 0.402 nan 8.380 nan 0.000 0.438 138 T N 1.245 115.891 114.554 0.154 0.000 2.896 138 T HA 0.123 4.473 4.350 -0.001 0.000 0.263 138 T C 2.102 176.793 174.700 -0.014 0.000 1.050 138 T CA 0.337 62.505 62.100 0.113 0.000 1.140 138 T CB 0.096 68.731 68.868 -0.388 0.000 0.877 138 T HN 0.126 nan 8.240 nan 0.000 0.457 139 L N 0.252 121.448 121.223 -0.045 0.000 2.109 139 L HA 0.065 4.404 4.340 -0.001 0.000 0.207 139 L C 2.361 179.206 176.870 -0.043 0.000 1.086 139 L CA 1.024 55.839 54.840 -0.041 0.000 0.760 139 L CB -0.519 41.519 42.059 -0.035 0.000 0.910 139 L HN 0.230 nan 8.230 nan 0.000 0.437 140 I N -0.342 120.192 120.570 -0.060 0.000 2.286 140 I HA -0.297 3.873 4.170 -0.001 0.000 0.248 140 I C 2.351 178.462 176.117 -0.010 0.000 1.115 140 I CA 1.231 62.489 61.300 -0.069 0.000 1.392 140 I CB 0.013 37.937 38.000 -0.128 0.000 1.065 140 I HN 0.214 nan 8.210 nan 0.000 0.418 141 L N -0.385 120.834 121.223 -0.007 0.000 2.022 141 L HA -0.164 4.176 4.340 -0.001 0.000 0.204 141 L C 2.476 179.330 176.870 -0.027 0.000 1.076 141 L CA 1.066 55.865 54.840 -0.067 0.000 0.749 141 L CB -0.599 41.316 42.059 -0.240 0.000 0.903 141 L HN 0.179 nan 8.230 nan 0.000 0.439 142 L N -0.281 120.923 121.223 -0.032 0.000 2.030 142 L HA -0.429 3.910 4.340 -0.001 0.000 0.222 142 L C 2.983 179.859 176.870 0.009 0.000 1.082 142 L CA 1.935 56.763 54.840 -0.020 0.000 0.785 142 L CB -0.983 41.066 42.059 -0.016 0.000 0.895 142 L HN 0.592 nan 8.230 nan 0.000 0.439 143 C N -0.669 118.633 119.300 0.004 0.000 2.386 143 C HA -0.255 4.204 4.460 -0.001 0.000 0.279 143 C C 3.341 178.348 174.990 0.030 0.000 1.208 143 C CA 1.753 60.772 59.018 0.003 0.000 1.747 143 C CB -0.659 27.065 27.740 -0.028 0.000 2.046 143 C HN 0.620 nan 8.230 nan 0.000 0.453 144 S N 0.063 115.800 115.700 0.061 0.000 2.374 144 S HA -0.084 4.385 4.470 -0.001 0.000 0.227 144 S C 1.967 176.667 174.600 0.167 0.000 1.037 144 S CA 2.152 60.415 58.200 0.105 0.000 1.024 144 S CB -0.952 62.389 63.200 0.236 0.000 0.861 144 S HN 0.875 nan 8.310 nan 0.000 0.456 145 G N 0.306 109.243 108.800 0.228 0.000 2.491 145 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.218 145 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.218 145 G C 1.708 176.696 174.900 0.146 0.000 1.180 145 G CA 1.262 46.459 45.100 0.162 0.000 0.774 145 G HN 0.636 nan 8.290 nan 0.000 0.562 146 C N 0.860 120.231 119.300 0.118 0.000 2.413 146 C HA 0.146 4.605 4.460 -0.001 0.000 0.276 146 C C 3.561 178.665 174.990 0.190 0.000 1.248 146 C CA 0.902 60.016 59.018 0.159 0.000 1.742 146 C CB -1.032 26.776 27.740 0.113 0.000 2.017 146 C HN 0.592 nan 8.230 nan 0.000 0.481 147 A N 0.220 123.098 122.820 0.097 0.000 1.933 147 A HA 0.088 4.407 4.320 -0.001 0.000 0.218 147 A C 2.315 179.969 177.584 0.118 0.000 1.175 147 A CA 2.030 54.094 52.037 0.046 0.000 0.628 147 A CB -0.715 18.253 19.000 -0.054 0.000 0.814 147 A HN 0.580 nan 8.150 nan 0.000 0.444 148 A N -1.636 121.232 122.820 0.079 0.000 1.930 148 A HA 0.029 4.349 4.320 -0.001 0.000 0.215 148 A C 2.266 179.967 177.584 0.194 0.000 1.176 148 A CA 1.969 54.027 52.037 0.035 0.000 0.632 148 A CB -0.980 17.934 19.000 -0.144 0.000 0.819 148 A HN 0.380 nan 8.150 nan 0.000 0.445 149 T N -1.100 113.636 114.554 0.303 0.000 2.777 149 T HA -0.162 4.188 4.350 -0.001 0.000 0.266 149 T C 1.603 176.549 174.700 0.411 0.000 1.040 149 T CA 1.250 63.580 62.100 0.382 0.000 1.141 149 T CB -0.330 68.771 68.868 0.389 0.000 0.868 149 T HN 0.704 nan 8.240 nan 0.000 0.444 150 W N 2.367 123.774 121.300 0.179 0.000 2.321 150 W HA -0.195 4.464 4.660 -0.001 0.000 0.306 150 W C 2.356 179.005 176.519 0.217 0.000 1.217 150 W CA 1.558 58.994 57.345 0.152 0.000 1.257 150 W CB -0.840 28.681 29.460 0.102 0.000 1.145 150 W HN 0.305 nan 8.180 nan 0.000 0.509 151 A N -0.475 122.704 122.820 0.600 0.000 1.930 151 A HA -0.260 4.060 4.320 -0.001 0.000 0.217 151 A C 1.837 179.729 177.584 0.513 0.000 1.175 151 A CA 2.031 54.391 52.037 0.538 0.000 0.627 151 A CB -1.364 17.922 19.000 0.475 0.000 0.815 151 A HN 0.489 nan 8.150 nan 0.000 0.443 152 H N -0.568 118.789 119.070 0.479 0.000 2.253 152 H HA -0.226 4.330 4.556 -0.001 0.000 0.296 152 H C 1.949 177.347 175.328 0.117 0.000 1.074 152 H CA 2.362 58.688 56.048 0.463 0.000 1.263 152 H CB -0.852 29.146 29.762 0.395 0.000 1.363 152 H HN 0.721 nan 8.280 nan 0.000 0.489 153 H N -0.115 118.921 119.070 -0.057 0.000 2.289 153 H HA -0.179 4.377 4.556 -0.001 0.000 0.294 153 H C 2.217 177.423 175.328 -0.203 0.000 1.095 153 H CA 2.485 58.393 56.048 -0.232 0.000 1.256 153 H CB -0.526 29.101 29.762 -0.225 0.000 1.359 153 H HN 0.450 nan 8.280 nan 0.000 0.487 154 A N 0.744 123.549 122.820 -0.025 0.000 1.859 154 A HA -0.232 4.088 4.320 -0.001 0.000 0.217 154 A C 2.530 180.013 177.584 -0.168 0.000 1.198 154 A CA 1.950 53.938 52.037 -0.080 0.000 0.629 154 A CB -1.291 17.704 19.000 -0.008 0.000 0.830 154 A HN 0.564 nan 8.150 nan 0.000 0.446 155 L N -0.090 121.013 121.223 -0.201 0.000 2.012 155 L HA -0.157 4.183 4.340 -0.001 0.000 0.210 155 L C 2.217 178.844 176.870 -0.405 0.000 1.073 155 L CA 2.341 56.986 54.840 -0.326 0.000 0.748 155 L CB -0.210 41.513 42.059 -0.561 0.000 0.891 155 L HN 0.193 nan 8.230 nan 0.000 0.431 156 V N -1.681 117.950 119.914 -0.473 0.000 2.951 156 V HA -0.160 3.960 4.120 -0.001 0.000 0.255 156 V C 2.169 178.085 176.094 -0.296 0.000 1.088 156 V CA 1.664 63.691 62.300 -0.455 0.000 1.109 156 V CB -0.808 30.725 31.823 -0.483 0.000 0.724 156 V HN 0.599 nan 8.190 nan 0.000 0.471 157 H N -0.418 118.359 119.070 -0.488 0.000 2.695 157 H HA 0.193 4.749 4.556 -0.001 0.000 0.267 157 H C 1.715 176.844 175.328 -0.332 0.000 0.973 157 H CA 0.831 56.588 56.048 -0.485 0.000 1.223 157 H CB 1.137 30.337 29.762 -0.936 0.000 1.442 157 H HN 0.452 nan 8.280 nan 0.000 0.478 158 E N 0.075 120.131 120.200 -0.240 0.000 2.485 158 E HA 0.046 4.396 4.350 -0.001 0.000 0.213 158 E C 0.147 176.651 176.600 -0.160 0.000 0.923 158 E CA -0.099 56.187 56.400 -0.190 0.000 1.054 158 E CB 0.791 30.417 29.700 -0.123 0.000 1.077 158 E HN 0.338 nan 8.360 nan 0.000 0.509 159 N N 1.456 120.053 118.700 -0.172 0.000 2.782 159 N HA -0.179 4.561 4.740 -0.001 0.000 0.251 159 N C -0.608 174.836 175.510 -0.110 0.000 1.101 159 N CA -0.048 52.909 53.050 -0.155 0.000 0.764 159 N CB -0.653 37.749 38.487 -0.141 0.000 1.122 159 N HN 0.032 nan 8.380 nan 0.000 0.561 160 N N 1.164 119.809 118.700 -0.092 0.000 2.405 160 N HA 0.102 4.842 4.740 -0.001 0.000 0.260 160 N C 0.894 176.384 175.510 -0.033 0.000 1.152 160 N CA 0.236 53.253 53.050 -0.055 0.000 0.948 160 N CB 0.586 39.054 38.487 -0.032 0.000 1.111 160 N HN 0.273 nan 8.380 nan 0.000 0.485 161 R N 2.449 122.929 120.500 -0.032 0.000 2.254 161 R HA 0.048 4.388 4.340 -0.001 0.000 0.195 161 R C 1.706 178.011 176.300 0.007 0.000 0.957 161 R CA 0.319 56.416 56.100 -0.005 0.000 1.024 161 R CB 0.377 30.672 30.300 -0.009 0.000 0.952 161 R HN 0.623 nan 8.270 nan 0.000 0.484 162 R N 0.583 121.054 120.500 -0.048 0.000 2.055 162 R HA -0.051 4.288 4.340 -0.001 0.000 0.228 162 R C 1.723 177.984 176.300 -0.064 0.000 1.143 162 R CA 1.534 57.562 56.100 -0.121 0.000 0.945 162 R CB -0.775 29.359 30.300 -0.276 0.000 0.841 162 R HN -0.088 nan 8.270 nan 0.000 0.429 163 D N 0.618 121.007 120.400 -0.019 0.000 2.149 163 D HA -0.165 4.474 4.640 -0.001 0.000 0.194 163 D C 1.971 178.470 176.300 0.332 0.000 1.001 163 D CA 1.544 55.660 54.000 0.193 0.000 0.849 163 D CB -0.003 40.941 40.800 0.240 0.000 0.939 163 D HN 0.158 nan 8.370 nan 0.000 0.449 164 V N 1.003 121.058 119.914 0.234 0.000 2.255 164 V HA -0.274 3.845 4.120 -0.001 0.000 0.247 164 V C 2.627 178.898 176.094 0.294 0.000 1.051 164 V CA 2.101 64.562 62.300 0.268 0.000 1.018 164 V CB -0.786 31.124 31.823 0.145 0.000 0.641 164 V HN 0.297 nan 8.190 nan 0.000 0.445 165 A N -1.594 121.373 122.820 0.244 0.000 1.930 165 A HA -0.223 4.096 4.320 -0.001 0.000 0.217 165 A C 1.897 179.669 177.584 0.312 0.000 1.175 165 A CA 1.704 53.886 52.037 0.241 0.000 0.627 165 A CB -0.764 18.355 19.000 0.198 0.000 0.815 165 A HN 0.625 nan 8.150 nan 0.000 0.443 166 W N 0.055 121.391 121.300 0.060 0.000 2.311 166 W HA -0.108 4.552 4.660 -0.001 0.000 0.326 166 W C 2.618 179.130 176.519 -0.012 0.000 1.239 166 W CA 1.500 58.854 57.345 0.014 0.000 1.258 166 W CB -1.228 28.241 29.460 0.015 0.000 1.165 166 W HN 0.337 nan 8.180 nan 0.000 0.466 167 G N -0.002 108.953 108.800 0.259 0.000 2.507 167 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.221 167 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.221 167 G C 1.581 176.508 174.900 0.046 0.000 1.119 167 G CA 1.304 46.479 45.100 0.125 0.000 0.751 167 G HN 0.244 nan 8.290 nan 0.000 0.574 168 L N 0.238 121.506 121.223 0.074 0.000 2.044 168 L HA 0.005 4.344 4.340 -0.001 0.000 0.205 168 L C 3.449 180.270 176.870 -0.082 0.000 1.075 168 L CA 0.965 55.788 54.840 -0.029 0.000 0.747 168 L CB -0.701 41.369 42.059 0.019 0.000 0.903 168 L HN 0.319 nan 8.230 nan 0.000 0.435 169 A N 0.505 123.298 122.820 -0.045 0.000 1.859 169 A HA -0.291 4.029 4.320 -0.001 0.000 0.217 169 A C 2.247 179.743 177.584 -0.146 0.000 1.198 169 A CA 2.083 54.062 52.037 -0.097 0.000 0.629 169 A CB -1.024 17.912 19.000 -0.106 0.000 0.830 169 A HN 0.326 nan 8.150 nan 0.000 0.446 170 L N -0.382 120.737 121.223 -0.173 0.000 2.021 170 L HA -0.228 4.112 4.340 -0.001 0.000 0.215 170 L C 2.736 179.506 176.870 -0.166 0.000 1.074 170 L CA 2.548 57.275 54.840 -0.189 0.000 0.760 170 L CB -0.535 41.399 42.059 -0.209 0.000 0.889 170 L HN 0.399 nan 8.230 nan 0.000 0.433 171 A N -0.682 122.031 122.820 -0.178 0.000 1.930 171 A HA -0.132 4.188 4.320 -0.001 0.000 0.217 171 A C 2.209 179.604 177.584 -0.314 0.000 1.175 171 A CA 1.860 53.750 52.037 -0.245 0.000 0.627 171 A CB -0.775 18.021 19.000 -0.339 0.000 0.815 171 A HN 0.536 nan 8.150 nan 0.000 0.443 172 I N -0.314 120.093 120.570 -0.273 0.000 2.163 172 I HA -0.239 3.931 4.170 -0.001 0.000 0.240 172 I C 2.995 179.026 176.117 -0.144 0.000 1.081 172 I CA 1.110 62.267 61.300 -0.239 0.000 1.353 172 I CB -0.564 37.331 38.000 -0.175 0.000 1.054 172 I HN 0.333 nan 8.210 nan 0.000 0.407 173 A N 1.002 123.749 122.820 -0.121 0.000 1.940 173 A HA -0.156 4.163 4.320 -0.001 0.000 0.219 173 A C 2.318 179.857 177.584 -0.075 0.000 1.176 173 A CA 1.456 53.439 52.037 -0.090 0.000 0.631 173 A CB -0.810 18.130 19.000 -0.100 0.000 0.814 173 A HN 0.413 nan 8.150 nan 0.000 0.446 174 L N -1.064 120.110 121.223 -0.083 0.000 2.217 174 L HA -0.060 4.280 4.340 -0.001 0.000 0.211 174 L C 2.724 179.612 176.870 0.031 0.000 1.107 174 L CA 0.814 55.621 54.840 -0.054 0.000 0.783 174 L CB -0.712 41.313 42.059 -0.056 0.000 0.919 174 L HN 0.520 nan 8.230 nan 0.000 0.442 175 G N -0.165 108.676 108.800 0.069 0.000 2.418 175 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.217 175 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.217 175 G C 1.751 176.747 174.900 0.161 0.000 1.158 175 G CA 0.779 46.019 45.100 0.233 0.000 0.771 175 G HN 0.450 nan 8.290 nan 0.000 0.545 176 A N 0.172 123.035 122.820 0.071 0.000 1.969 176 A HA 0.155 4.474 4.320 -0.001 0.000 0.218 176 A C 2.327 179.949 177.584 0.063 0.000 1.169 176 A CA 1.372 53.449 52.037 0.066 0.000 0.635 176 A CB -0.364 18.655 19.000 0.031 0.000 0.810 176 A HN 0.343 nan 8.150 nan 0.000 0.445 177 L N -1.512 119.719 121.223 0.014 0.000 2.012 177 L HA -0.149 4.190 4.340 -0.001 0.000 0.210 177 L C 2.203 179.037 176.870 -0.059 0.000 1.073 177 L CA 2.159 56.963 54.840 -0.061 0.000 0.748 177 L CB -0.676 41.259 42.059 -0.206 0.000 0.891 177 L HN 0.464 nan 8.230 nan 0.000 0.431 178 F N 0.055 119.890 119.950 -0.190 0.000 2.045 178 F HA -0.407 4.120 4.527 -0.001 0.000 0.297 178 F C 2.457 178.189 175.800 -0.114 0.000 1.114 178 F CA 2.642 60.515 58.000 -0.211 0.000 1.207 178 F CB -0.881 37.975 39.000 -0.240 0.000 0.964 178 F HN 0.119 nan 8.300 nan 0.000 0.486 179 T N 0.070 114.746 114.554 0.204 0.000 2.624 179 T HA -0.267 4.083 4.350 -0.001 0.000 0.268 179 T C 2.072 176.799 174.700 0.044 0.000 1.041 179 T CA 1.987 64.156 62.100 0.115 0.000 1.159 179 T CB -0.945 68.002 68.868 0.131 0.000 0.863 179 T HN 0.169 nan 8.240 nan 0.000 0.434 180 V N 0.648 120.614 119.914 0.088 0.000 2.233 180 V HA -0.142 3.977 4.120 -0.001 0.000 0.247 180 V C 2.225 178.410 176.094 0.151 0.000 1.050 180 V CA 1.750 64.125 62.300 0.124 0.000 1.010 180 V CB -0.780 31.143 31.823 0.166 0.000 0.637 180 V HN 0.358 nan 8.190 nan 0.000 0.444 181 F N 0.053 119.903 119.950 -0.167 0.000 2.202 181 F HA -0.196 4.331 4.527 -0.001 0.000 0.301 181 F C 2.491 178.130 175.800 -0.268 0.000 1.082 181 F CA 1.707 59.573 58.000 -0.224 0.000 1.313 181 F CB -0.807 38.007 39.000 -0.311 0.000 1.024 181 F HN 0.184 nan 8.300 nan 0.000 0.495 182 Q N 0.267 119.932 119.800 -0.225 0.000 2.119 182 Q HA -0.057 4.283 4.340 -0.001 0.000 0.201 182 Q C 2.298 178.024 176.000 -0.457 0.000 0.972 182 Q CA 1.680 57.232 55.803 -0.419 0.000 0.847 182 Q CB -0.550 27.922 28.738 -0.443 0.000 0.903 182 Q HN 0.299 nan 8.270 nan 0.000 0.433 183 A N -0.748 121.925 122.820 -0.245 0.000 1.902 183 A HA -0.217 4.102 4.320 -0.001 0.000 0.217 183 A C 1.987 179.562 177.584 -0.014 0.000 1.181 183 A CA 1.542 53.509 52.037 -0.118 0.000 0.623 183 A CB -1.113 17.892 19.000 0.009 0.000 0.818 183 A HN 0.572 nan 8.150 nan 0.000 0.443 184 Y N 0.686 120.901 120.300 -0.143 0.000 2.114 184 Y HA -0.253 4.297 4.550 -0.001 0.000 0.282 184 Y C 2.420 178.282 175.900 -0.062 0.000 1.165 184 Y CA 2.343 60.337 58.100 -0.178 0.000 1.148 184 Y CB -0.253 38.001 38.460 -0.342 0.000 0.972 184 Y HN 0.468 nan 8.280 nan 0.000 0.504 185 E N -1.183 119.081 120.200 0.107 0.000 2.118 185 E HA -0.262 4.087 4.350 -0.001 0.000 0.195 185 E C 1.950 178.817 176.600 0.445 0.000 0.992 185 E CA 1.431 57.978 56.400 0.245 0.000 0.804 185 E CB -0.352 29.360 29.700 0.021 0.000 0.741 185 E HN 0.509 nan 8.360 nan 0.000 0.458 186 Y N 0.686 121.118 120.300 0.221 0.000 2.109 186 Y HA -0.213 4.337 4.550 -0.001 0.000 0.285 186 Y C 2.857 178.844 175.900 0.145 0.000 1.131 186 Y CA 0.913 59.163 58.100 0.250 0.000 1.121 186 Y CB -1.402 37.185 38.460 0.211 0.000 0.987 186 Y HN 0.009 nan 8.280 nan 0.000 0.495 187 S N -0.196 115.651 115.700 0.245 0.000 2.406 187 S HA -0.304 4.166 4.470 -0.001 0.000 0.242 187 S C 1.245 175.954 174.600 0.181 0.000 1.079 187 S CA 2.243 60.532 58.200 0.148 0.000 1.133 187 S CB -0.539 62.686 63.200 0.042 0.000 1.005 187 S HN 0.588 nan 8.310 nan 0.000 0.443 188 H N 0.843 119.858 119.070 -0.092 0.000 2.550 188 H HA 0.670 5.226 4.556 -0.001 0.000 0.304 188 H C 0.375 175.641 175.328 -0.103 0.000 1.086 188 H CA -0.081 55.895 56.048 -0.119 0.000 1.089 188 H CB -0.377 29.291 29.762 -0.156 0.000 1.528 188 H HN 0.513 nan 8.280 nan 0.000 0.539 189 A N 0.417 123.249 122.820 0.021 0.000 2.445 189 A HA 0.473 4.793 4.320 -0.001 0.000 0.242 189 A C 1.395 178.715 177.584 -0.439 0.000 1.075 189 A CA 0.367 52.261 52.037 -0.238 0.000 0.777 189 A CB 0.264 19.154 19.000 -0.184 0.000 1.013 189 A HN 0.509 nan 8.150 nan 0.000 0.493 190 A N 1.518 123.963 122.820 -0.624 0.000 2.195 190 A HA 0.485 4.804 4.320 -0.001 0.000 0.210 190 A C 0.427 177.910 177.584 -0.168 0.000 1.165 190 A CA 0.515 52.349 52.037 -0.339 0.000 0.806 190 A CB -0.284 18.542 19.000 -0.290 0.000 0.847 190 A HN 1.106 nan 8.150 nan 0.000 0.482 191 F N -2.970 116.915 119.950 -0.107 0.000 2.639 191 F HA 0.835 5.362 4.527 -0.001 0.000 0.339 191 F C 0.482 176.371 175.800 0.149 0.000 1.071 191 F CA -1.291 56.701 58.000 -0.014 0.000 0.994 191 F CB 0.368 39.339 39.000 -0.048 0.000 1.341 191 F HN -0.009 nan 8.300 nan 0.000 0.498 192 G N -0.389 108.636 108.800 0.376 0.000 2.552 192 G HA2 0.358 4.317 3.960 -0.001 0.000 0.318 192 G HA3 0.358 4.317 3.960 -0.001 0.000 0.318 192 G C -0.848 174.362 174.900 0.517 0.000 1.240 192 G CA -0.474 44.799 45.100 0.289 0.000 1.002 192 G HN 0.699 nan 8.290 nan 0.000 0.493 193 F N 0.599 120.572 119.950 0.039 0.000 2.383 193 F HA 0.499 5.025 4.527 -0.001 0.000 0.287 193 F C 1.489 177.324 175.800 0.058 0.000 1.069 193 F CA 0.121 58.110 58.000 -0.018 0.000 1.402 193 F CB -0.456 38.285 39.000 -0.432 0.000 1.116 193 F HN 0.490 nan 8.300 nan 0.000 0.549 194 A N -0.216 122.612 122.820 0.013 0.000 2.250 194 A HA 0.457 4.777 4.320 -0.001 0.000 0.283 194 A C 1.627 179.223 177.584 0.021 0.000 1.206 194 A CA 0.163 52.130 52.037 -0.115 0.000 0.840 194 A CB -1.043 17.858 19.000 -0.166 0.000 1.220 194 A HN 0.984 nan 8.150 nan 0.000 0.505 195 G N -0.780 108.013 108.800 -0.012 0.000 2.302 195 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.292 195 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.292 195 G C 0.088 175.010 174.900 0.036 0.000 1.005 195 G CA 1.583 46.688 45.100 0.009 0.000 0.708 195 G HN 1.940 nan 8.290 nan 0.000 0.527 196 N N -1.890 116.858 118.700 0.079 0.000 2.455 196 N HA 0.488 5.228 4.740 -0.001 0.000 0.285 196 N C 1.194 176.766 175.510 0.103 0.000 1.080 196 N CA -0.481 52.617 53.050 0.080 0.000 0.932 196 N CB 1.157 39.708 38.487 0.107 0.000 1.610 196 N HN 0.349 nan 8.380 nan 0.000 0.493 197 I N -0.789 119.793 120.570 0.020 0.000 2.091 197 I HA -0.354 3.815 4.170 -0.001 0.000 0.240 197 I C 1.934 178.101 176.117 0.083 0.000 1.046 197 I CA 1.254 62.539 61.300 -0.026 0.000 1.306 197 I CB -0.659 37.194 38.000 -0.246 0.000 1.018 197 I HN 0.621 nan 8.210 nan 0.000 0.404 198 Y N 2.494 122.779 120.300 -0.025 0.000 2.096 198 Y HA -0.274 4.276 4.550 -0.001 0.000 0.278 198 Y C 2.615 178.523 175.900 0.015 0.000 1.192 198 Y CA 2.123 60.183 58.100 -0.066 0.000 1.143 198 Y CB -1.054 37.238 38.460 -0.280 0.000 0.963 198 Y HN 0.279 nan 8.280 nan 0.000 0.505 199 G N -0.608 108.405 108.800 0.355 0.000 2.529 199 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.219 199 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.219 199 G C 1.834 177.148 174.900 0.690 0.000 1.177 199 G CA 1.686 47.197 45.100 0.685 0.000 0.773 199 G HN 0.666 nan 8.290 nan 0.000 0.573 200 A N 1.187 124.301 122.820 0.490 0.000 1.845 200 A HA -0.112 4.207 4.320 -0.001 0.000 0.215 200 A C 2.204 179.959 177.584 0.285 0.000 1.195 200 A CA 1.993 54.299 52.037 0.449 0.000 0.616 200 A CB -0.829 18.348 19.000 0.295 0.000 0.832 200 A HN 0.539 nan 8.150 nan 0.000 0.443 201 N N -1.338 117.476 118.700 0.189 0.000 2.013 201 N HA -0.178 4.562 4.740 -0.001 0.000 0.195 201 N C 1.621 177.092 175.510 -0.066 0.000 1.051 201 N CA 1.575 54.691 53.050 0.110 0.000 0.851 201 N CB -0.386 38.172 38.487 0.117 0.000 1.044 201 N HN 0.440 nan 8.380 nan 0.000 0.422 202 F N 1.219 120.968 119.950 -0.336 0.000 2.045 202 F HA -0.289 4.238 4.527 -0.001 0.000 0.297 202 F C 1.841 177.443 175.800 -0.330 0.000 1.114 202 F CA 1.704 59.424 58.000 -0.466 0.000 1.207 202 F CB -0.468 38.189 39.000 -0.570 0.000 0.964 202 F HN -0.017 nan 8.300 nan 0.000 0.486 203 F N -0.720 119.255 119.950 0.043 0.000 2.234 203 F HA -0.191 4.336 4.527 -0.001 0.000 0.299 203 F C 2.284 177.806 175.800 -0.464 0.000 1.087 203 F CA 0.978 58.828 58.000 -0.251 0.000 1.340 203 F CB -0.582 38.074 39.000 -0.573 0.000 1.031 203 F HN 0.009 nan 8.300 nan 0.000 0.500 204 M N -0.794 118.659 119.600 -0.245 0.000 2.287 204 M HA 0.057 4.537 4.480 -0.001 0.000 0.266 204 M C 2.473 178.298 176.300 -0.793 0.000 1.079 204 M CA 1.173 56.142 55.300 -0.553 0.000 1.146 204 M CB -1.535 30.733 32.600 -0.553 0.000 1.374 204 M HN 0.131 nan 8.290 nan 0.000 0.435 205 A N 0.766 123.218 122.820 -0.614 0.000 1.841 205 A HA -0.144 4.176 4.320 -0.001 0.000 0.214 205 A C 2.254 179.652 177.584 -0.308 0.000 1.195 205 A CA 2.582 54.294 52.037 -0.542 0.000 0.611 205 A CB -1.290 17.423 19.000 -0.479 0.000 0.835 205 A HN 0.559 nan 8.150 nan 0.000 0.443 206 T N -2.742 111.626 114.554 -0.310 0.000 2.962 206 T HA 0.091 4.441 4.350 -0.001 0.000 0.270 206 T C 1.757 176.549 174.700 0.153 0.000 1.088 206 T CA 1.377 63.465 62.100 -0.020 0.000 1.127 206 T CB -0.532 68.253 68.868 -0.138 0.000 0.883 206 T HN 0.418 nan 8.240 nan 0.000 0.493 207 G N 0.168 108.957 108.800 -0.017 0.000 2.403 207 G HA2 0.030 3.990 3.960 -0.001 0.000 0.216 207 G HA3 0.030 3.990 3.960 -0.001 0.000 0.216 207 G C 1.096 175.964 174.900 -0.054 0.000 1.154 207 G CA 0.049 45.133 45.100 -0.027 0.000 0.784 207 G HN 0.458 nan 8.290 nan 0.000 0.538 208 F N 0.264 120.171 119.950 -0.072 0.000 2.325 208 F HA 0.088 4.615 4.527 -0.001 0.000 0.299 208 F C 2.374 178.486 175.800 0.521 0.000 1.090 208 F CA 0.772 58.824 58.000 0.087 0.000 1.392 208 F CB -0.305 38.481 39.000 -0.358 0.000 1.053 208 F HN 0.254 nan 8.300 nan 0.000 0.521 209 H N -0.433 118.968 119.070 0.552 0.000 2.395 209 H HA -0.034 4.521 4.556 -0.001 0.000 0.299 209 H C 2.307 177.853 175.328 0.363 0.000 1.070 209 H CA 1.422 57.788 56.048 0.530 0.000 1.356 209 H CB -0.335 29.682 29.762 0.426 0.000 1.401 209 H HN 0.305 nan 8.280 nan 0.000 0.524 210 G N -0.115 108.916 108.800 0.385 0.000 2.443 210 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.219 210 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.219 210 G C 1.564 176.610 174.900 0.242 0.000 1.131 210 G CA 0.347 45.611 45.100 0.274 0.000 0.775 210 G HN 0.417 nan 8.290 nan 0.000 0.547 211 F N 1.282 121.339 119.950 0.178 0.000 2.146 211 F HA 0.019 4.546 4.527 -0.001 0.000 0.298 211 F C 2.507 178.365 175.800 0.098 0.000 1.096 211 F CA 1.501 59.585 58.000 0.140 0.000 1.275 211 F CB -0.421 38.698 39.000 0.198 0.000 1.008 211 F HN 0.270 nan 8.300 nan 0.000 0.480 212 H N -1.070 118.094 119.070 0.157 0.000 2.299 212 H HA -0.116 4.439 4.556 -0.001 0.000 0.302 212 H C 2.442 177.712 175.328 -0.097 0.000 1.078 212 H CA 2.141 58.207 56.048 0.030 0.000 1.323 212 H CB -0.726 29.090 29.762 0.090 0.000 1.381 212 H HN 0.086 nan 8.280 nan 0.000 0.498 213 V N 1.152 120.962 119.914 -0.174 0.000 2.233 213 V HA -0.346 3.774 4.120 -0.001 0.000 0.252 213 V C 2.371 178.506 176.094 0.068 0.000 1.063 213 V CA 2.239 64.421 62.300 -0.197 0.000 1.032 213 V CB -0.634 30.995 31.823 -0.324 0.000 0.645 213 V HN 0.426 nan 8.190 nan 0.000 0.446 214 I N -0.471 120.111 120.570 0.021 0.000 2.194 214 I HA -0.265 3.904 4.170 -0.001 0.000 0.246 214 I C 2.371 178.496 176.117 0.013 0.000 1.093 214 I CA 1.607 62.922 61.300 0.025 0.000 1.355 214 I CB -0.588 37.408 38.000 -0.007 0.000 1.046 214 I HN 0.212 nan 8.210 nan 0.000 0.413 215 V N 1.188 121.052 119.914 -0.084 0.000 2.295 215 V HA -0.228 3.891 4.120 -0.001 0.000 0.246 215 V C 2.635 178.856 176.094 0.212 0.000 1.049 215 V CA 2.190 64.484 62.300 -0.010 0.000 1.024 215 V CB -1.560 30.211 31.823 -0.086 0.000 0.648 215 V HN 0.573 nan 8.190 nan 0.000 0.447 216 G N 0.129 109.183 108.800 0.422 0.000 2.587 216 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.217 216 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.217 216 G C 1.673 176.815 174.900 0.404 0.000 1.240 216 G CA 1.769 47.273 45.100 0.672 0.000 0.794 216 G HN 0.451 nan 8.290 nan 0.000 0.580 217 T N 1.594 116.344 114.554 0.328 0.000 2.721 217 T HA -0.164 4.186 4.350 -0.001 0.000 0.268 217 T C 2.282 176.993 174.700 0.019 0.000 1.038 217 T CA 1.237 63.355 62.100 0.030 0.000 1.145 217 T CB -0.108 68.811 68.868 0.084 0.000 0.858 217 T HN 0.112 nan 8.240 nan 0.000 0.459 218 I N 0.090 120.713 120.570 0.087 0.000 2.233 218 I HA -0.019 4.150 4.170 -0.001 0.000 0.243 218 I C 2.102 178.273 176.117 0.090 0.000 1.093 218 I CA 0.865 62.208 61.300 0.072 0.000 1.380 218 I CB -1.221 36.829 38.000 0.083 0.000 1.067 218 I HN 0.152 nan 8.210 nan 0.000 0.413 219 F N 2.123 122.039 119.950 -0.057 0.000 2.065 219 F HA -0.248 4.278 4.527 -0.001 0.000 0.298 219 F C 2.412 178.132 175.800 -0.133 0.000 1.112 219 F CA 1.728 59.657 58.000 -0.119 0.000 1.212 219 F CB -0.655 38.267 39.000 -0.129 0.000 0.975 219 F HN -0.042 nan 8.300 nan 0.000 0.476 220 L N -0.890 120.262 121.223 -0.118 0.000 2.083 220 L HA -0.207 4.132 4.340 -0.001 0.000 0.209 220 L C 2.439 179.180 176.870 -0.215 0.000 1.083 220 L CA 0.862 55.535 54.840 -0.279 0.000 0.752 220 L CB -0.938 40.904 42.059 -0.361 0.000 0.899 220 L HN 0.205 nan 8.230 nan 0.000 0.433 221 L N -0.200 120.940 121.223 -0.139 0.000 2.043 221 L HA -0.203 4.137 4.340 -0.001 0.000 0.212 221 L C 2.407 179.223 176.870 -0.090 0.000 1.075 221 L CA 1.487 56.271 54.840 -0.093 0.000 0.752 221 L CB -0.211 41.820 42.059 -0.047 0.000 0.891 221 L HN -0.031 nan 8.230 nan 0.000 0.432 222 V N -1.811 118.032 119.914 -0.118 0.000 2.515 222 V HA -0.309 3.811 4.120 -0.001 0.000 0.250 222 V C 2.527 178.529 176.094 -0.154 0.000 1.058 222 V CA 1.645 63.869 62.300 -0.127 0.000 1.064 222 V CB -0.927 30.807 31.823 -0.148 0.000 0.675 222 V HN 0.604 nan 8.190 nan 0.000 0.461 223 C N -0.512 118.679 119.300 -0.183 0.000 2.453 223 C HA -0.100 4.359 4.460 -0.001 0.000 0.277 223 C C 2.661 177.694 174.990 0.071 0.000 1.262 223 C CA 0.924 59.943 59.018 0.000 0.000 1.718 223 C CB -0.959 26.730 27.740 -0.085 0.000 2.031 223 C HN 0.578 nan 8.230 nan 0.000 0.480 224 L N 1.128 122.350 121.223 -0.003 0.000 1.990 224 L HA -0.185 4.155 4.340 -0.001 0.000 0.213 224 L C 2.261 179.127 176.870 -0.007 0.000 1.072 224 L CA 2.028 56.881 54.840 0.022 0.000 0.755 224 L CB -0.604 41.445 42.059 -0.016 0.000 0.889 224 L HN 0.340 nan 8.230 nan 0.000 0.432 225 I N -1.038 119.500 120.570 -0.054 0.000 2.151 225 I HA -0.371 3.799 4.170 -0.001 0.000 0.243 225 I C 2.670 178.675 176.117 -0.187 0.000 1.080 225 I CA 1.556 62.801 61.300 -0.093 0.000 1.339 225 I CB -0.497 37.452 38.000 -0.086 0.000 1.039 225 I HN 0.255 nan 8.210 nan 0.000 0.409 226 R N 0.404 120.757 120.500 -0.245 0.000 2.080 226 R HA -0.149 4.191 4.340 -0.001 0.000 0.236 226 R C 2.352 178.455 176.300 -0.329 0.000 1.137 226 R CA 1.730 57.541 56.100 -0.482 0.000 0.943 226 R CB -0.764 29.236 30.300 -0.501 0.000 0.846 226 R HN 0.230 nan 8.270 nan 0.000 0.431 227 V N 1.485 121.351 119.914 -0.080 0.000 2.324 227 V HA -0.276 3.844 4.120 -0.001 0.000 0.250 227 V C 2.417 178.517 176.094 0.010 0.000 1.060 227 V CA 1.716 64.060 62.300 0.074 0.000 1.042 227 V CB -0.530 31.445 31.823 0.252 0.000 0.650 227 V HN 0.328 nan 8.190 nan 0.000 0.450 228 Q N 0.030 119.818 119.800 -0.020 0.000 2.124 228 Q HA -0.123 4.217 4.340 -0.001 0.000 0.202 228 Q C 2.243 178.214 176.000 -0.048 0.000 0.977 228 Q CA 1.382 57.173 55.803 -0.020 0.000 0.850 228 Q CB -0.364 28.363 28.738 -0.018 0.000 0.901 228 Q HN 0.607 nan 8.270 nan 0.000 0.429 229 R N -0.372 120.058 120.500 -0.116 0.000 2.320 229 R HA 0.199 4.538 4.340 -0.001 0.000 0.211 229 R C 0.244 176.541 176.300 -0.005 0.000 0.931 229 R CA 0.458 56.502 56.100 -0.094 0.000 1.071 229 R CB 0.274 30.454 30.300 -0.199 0.000 1.025 229 R HN 0.250 nan 8.270 nan 0.000 0.495 230 G N 1.594 110.388 108.800 -0.010 0.000 2.587 230 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.274 230 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.274 230 G C -0.357 174.600 174.900 0.096 0.000 1.046 230 G CA -0.264 44.855 45.100 0.032 0.000 1.308 230 G HN 0.446 nan 8.290 nan 0.000 0.529 231 H N -0.634 118.292 119.070 -0.241 0.000 2.923 231 H HA 0.430 4.986 4.556 -0.001 0.000 0.268 231 H C 0.084 175.138 175.328 -0.456 0.000 1.148 231 H CA -0.619 55.192 56.048 -0.394 0.000 1.146 231 H CB 0.365 29.774 29.762 -0.588 0.000 1.607 231 H HN 0.416 nan 8.280 nan 0.000 0.566 232 F N 0.392 120.376 119.950 0.056 0.000 2.565 232 F HA 0.491 5.018 4.527 -0.001 0.000 0.313 232 F C 0.458 176.205 175.800 -0.089 0.000 1.091 232 F CA -1.168 56.822 58.000 -0.017 0.000 0.915 232 F CB 1.812 40.779 39.000 -0.055 0.000 1.208 232 F HN -0.159 nan 8.300 nan 0.000 0.453 233 T N -0.709 113.919 114.554 0.123 0.000 2.916 233 T HA 0.475 4.825 4.350 -0.001 0.000 0.292 233 T C -2.517 172.071 174.700 -0.186 0.000 1.055 233 T CA -2.342 59.736 62.100 -0.037 0.000 1.009 233 T CB 2.405 71.262 68.868 -0.019 0.000 1.118 233 T HN 0.164 nan 8.240 nan 0.000 0.497 234 P HA -0.083 nan 4.420 nan 0.000 0.216 234 P C 0.975 178.092 177.300 -0.305 0.000 1.150 234 P CA 1.231 64.092 63.100 -0.398 0.000 0.843 234 P CB 0.138 31.677 31.700 -0.268 0.000 0.787 235 E N -0.633 119.508 120.200 -0.099 0.000 2.086 235 E HA -0.002 4.347 4.350 -0.001 0.000 0.190 235 E C 0.479 177.166 176.600 0.145 0.000 0.975 235 E CA 1.024 57.437 56.400 0.022 0.000 0.813 235 E CB -0.303 29.400 29.700 0.004 0.000 0.768 235 E HN 0.250 nan 8.360 nan 0.000 0.457 236 K N 1.713 122.198 120.400 0.142 0.000 2.293 236 K HA 0.239 4.559 4.320 -0.001 0.000 0.267 236 K C -0.697 176.104 176.600 0.335 0.000 1.010 236 K CA -0.389 56.022 56.287 0.207 0.000 0.875 236 K CB 1.003 33.587 32.500 0.140 0.000 1.106 236 K HN 0.289 nan 8.250 nan 0.000 0.450 237 H N 0.993 120.108 119.070 0.075 0.000 3.287 237 H HA 0.061 4.617 4.556 -0.001 0.000 0.279 237 H C -0.603 174.703 175.328 -0.037 0.000 1.357 237 H CA -0.384 55.669 56.048 0.010 0.000 1.444 237 H CB -1.124 28.477 29.762 -0.268 0.000 2.345 237 H HN 0.222 nan 8.280 nan 0.000 0.651 238 V N 1.314 121.242 119.914 0.024 0.000 2.535 238 V HA -0.004 4.116 4.120 -0.001 0.000 0.246 238 V C 2.653 178.686 176.094 -0.100 0.000 1.045 238 V CA 1.992 64.247 62.300 -0.076 0.000 1.058 238 V CB -0.288 31.586 31.823 0.084 0.000 0.689 238 V HN 0.701 nan 8.190 nan 0.000 0.461 239 G N -0.564 108.274 108.800 0.063 0.000 2.459 239 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.217 239 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.217 239 G C 1.578 176.351 174.900 -0.211 0.000 1.183 239 G CA 1.082 46.159 45.100 -0.039 0.000 0.776 239 G HN 0.426 nan 8.290 nan 0.000 0.552 240 F N 1.445 121.123 119.950 -0.454 0.000 2.120 240 F HA -0.114 4.412 4.527 -0.001 0.000 0.300 240 F C 2.793 178.226 175.800 -0.612 0.000 1.095 240 F CA 2.185 59.820 58.000 -0.608 0.000 1.249 240 F CB -0.007 38.448 39.000 -0.909 0.000 0.995 240 F HN 0.258 nan 8.300 nan 0.000 0.480 241 E N -0.607 119.274 120.200 -0.532 0.000 2.072 241 E HA -0.158 4.192 4.350 -0.001 0.000 0.190 241 E C 2.320 178.310 176.600 -1.017 0.000 0.982 241 E CA 0.920 56.748 56.400 -0.954 0.000 0.803 241 E CB -0.339 28.718 29.700 -1.072 0.000 0.755 241 E HN 0.444 nan 8.360 nan 0.000 0.453 242 A N 1.271 123.724 122.820 -0.612 0.000 1.929 242 A HA -0.016 4.303 4.320 -0.001 0.000 0.216 242 A C 2.318 179.885 177.584 -0.029 0.000 1.176 242 A CA 1.399 53.178 52.037 -0.430 0.000 0.628 242 A CB -0.514 17.857 19.000 -1.048 0.000 0.816 242 A HN 0.283 nan 8.150 nan 0.000 0.444 243 A N 0.304 123.169 122.820 0.074 0.000 1.845 243 A HA -0.118 4.201 4.320 -0.001 0.000 0.215 243 A C 2.072 179.764 177.584 0.180 0.000 1.195 243 A CA 1.630 53.829 52.037 0.271 0.000 0.616 243 A CB -0.757 18.175 19.000 -0.114 0.000 0.832 243 A HN 0.453 nan 8.150 nan 0.000 0.443 244 I N -1.889 118.598 120.570 -0.138 0.000 2.248 244 I HA -0.306 3.863 4.170 -0.001 0.000 0.248 244 I C 2.413 178.715 176.117 0.308 0.000 1.107 244 I CA 1.165 62.466 61.300 0.001 0.000 1.373 244 I CB -0.264 37.526 38.000 -0.351 0.000 1.055 244 I HN 0.507 nan 8.210 nan 0.000 0.418 245 W N -0.321 121.058 121.300 0.133 0.000 2.418 245 W HA -0.155 4.505 4.660 -0.001 0.000 0.292 245 W C 2.592 179.336 176.519 0.375 0.000 1.213 245 W CA 0.656 58.110 57.345 0.183 0.000 1.283 245 W CB -1.226 28.331 29.460 0.162 0.000 1.119 245 W HN 0.166 nan 8.180 nan 0.000 0.542 246 Y N -0.873 119.766 120.300 0.565 0.000 2.109 246 Y HA -0.244 4.306 4.550 -0.001 0.000 0.285 246 Y C 2.671 178.873 175.900 0.502 0.000 1.131 246 Y CA 2.077 60.501 58.100 0.540 0.000 1.121 246 Y CB -1.193 37.553 38.460 0.476 0.000 0.987 246 Y HN -0.079 nan 8.280 nan 0.000 0.495 247 W N 0.755 122.260 121.300 0.341 0.000 2.304 247 W HA -0.358 4.301 4.660 -0.001 0.000 0.315 247 W C 2.260 178.819 176.519 0.068 0.000 1.233 247 W CA 2.438 59.862 57.345 0.132 0.000 1.261 247 W CB -0.724 28.803 29.460 0.112 0.000 1.150 247 W HN 0.304 nan 8.180 nan 0.000 0.494 248 H N -1.244 117.956 119.070 0.216 0.000 2.457 248 H HA -0.204 4.352 4.556 -0.001 0.000 0.297 248 H C 1.982 177.318 175.328 0.014 0.000 1.092 248 H CA 1.917 58.026 56.048 0.103 0.000 1.309 248 H CB -0.582 29.308 29.762 0.214 0.000 1.382 248 H HN 0.233 nan 8.280 nan 0.000 0.535 249 F N 0.826 120.768 119.950 -0.014 0.000 2.234 249 F HA -0.081 4.446 4.527 -0.001 0.000 0.296 249 F C 2.169 177.783 175.800 -0.310 0.000 1.089 249 F CA 0.430 58.335 58.000 -0.160 0.000 1.343 249 F CB -0.681 38.208 39.000 -0.185 0.000 1.040 249 F HN -0.198 nan 8.300 nan 0.000 0.498 250 V N 1.472 120.953 119.914 -0.722 0.000 2.231 250 V HA -0.353 3.767 4.120 -0.001 0.000 0.248 250 V C 2.170 177.938 176.094 -0.544 0.000 1.054 250 V CA 2.480 64.273 62.300 -0.845 0.000 1.015 250 V CB -0.771 30.522 31.823 -0.884 0.000 0.638 250 V HN 0.327 nan 8.190 nan 0.000 0.444 251 D N -0.146 119.933 120.400 -0.534 0.000 2.158 251 D HA -0.149 4.491 4.640 -0.001 0.000 0.197 251 D C 2.057 178.261 176.300 -0.160 0.000 0.995 251 D CA 1.379 55.180 54.000 -0.332 0.000 0.846 251 D CB -0.458 40.108 40.800 -0.390 0.000 0.941 251 D HN 0.387 nan 8.370 nan 0.000 0.456 252 V N 0.707 120.502 119.914 -0.199 0.000 2.548 252 V HA -0.147 3.973 4.120 -0.001 0.000 0.249 252 V C 2.584 178.600 176.094 -0.131 0.000 1.055 252 V CA 0.750 62.974 62.300 -0.127 0.000 1.065 252 V CB -0.139 31.631 31.823 -0.088 0.000 0.681 252 V HN 0.062 nan 8.190 nan 0.000 0.462 253 V N -0.651 119.092 119.914 -0.285 0.000 2.379 253 V HA -0.236 3.884 4.120 -0.001 0.000 0.245 253 V C 2.065 178.187 176.094 0.047 0.000 1.044 253 V CA 2.124 64.320 62.300 -0.173 0.000 1.036 253 V CB -0.674 30.822 31.823 -0.545 0.000 0.664 253 V HN 0.783 nan 8.190 nan 0.000 0.453 254 W N 0.579 121.723 121.300 -0.261 0.000 2.379 254 W HA -0.139 4.520 4.660 -0.001 0.000 0.307 254 W C 2.095 178.563 176.519 -0.085 0.000 1.200 254 W CA 1.324 58.423 57.345 -0.409 0.000 1.297 254 W CB -0.235 28.932 29.460 -0.488 0.000 1.140 254 W HN 0.210 nan 8.180 nan 0.000 0.507 255 L N 0.063 121.230 121.223 -0.092 0.000 2.081 255 L HA -0.287 4.052 4.340 -0.001 0.000 0.212 255 L C 2.585 179.491 176.870 0.060 0.000 1.080 255 L CA 1.792 56.578 54.840 -0.090 0.000 0.754 255 L CB -1.062 40.998 42.059 0.001 0.000 0.893 255 L HN -0.006 nan 8.230 nan 0.000 0.433 256 F N 0.063 119.980 119.950 -0.055 0.000 2.219 256 F HA -0.052 4.474 4.527 -0.001 0.000 0.294 256 F C 2.148 178.055 175.800 0.177 0.000 1.086 256 F CA 0.864 58.882 58.000 0.029 0.000 1.330 256 F CB -0.238 38.707 39.000 -0.092 0.000 1.047 256 F HN -0.154 nan 8.300 nan 0.000 0.495 257 L N -0.806 120.466 121.223 0.081 0.000 1.963 257 L HA -0.295 4.044 4.340 -0.001 0.000 0.220 257 L C 2.496 179.160 176.870 -0.343 0.000 1.076 257 L CA 2.106 56.792 54.840 -0.255 0.000 0.772 257 L CB -1.170 40.687 42.059 -0.337 0.000 0.892 257 L HN 0.197 nan 8.230 nan 0.000 0.435 258 F N 0.674 120.241 119.950 -0.639 0.000 2.045 258 F HA -0.374 4.153 4.527 -0.001 0.000 0.297 258 F C 2.404 178.074 175.800 -0.217 0.000 1.114 258 F CA 1.956 59.637 58.000 -0.532 0.000 1.207 258 F CB -0.392 38.153 39.000 -0.758 0.000 0.964 258 F HN 0.048 nan 8.300 nan 0.000 0.486 259 A N -0.977 121.824 122.820 -0.031 0.000 1.929 259 A HA -0.085 4.234 4.320 -0.001 0.000 0.216 259 A C 2.277 179.845 177.584 -0.027 0.000 1.176 259 A CA 1.723 53.753 52.037 -0.012 0.000 0.628 259 A CB -1.079 18.025 19.000 0.174 0.000 0.816 259 A HN 0.476 nan 8.150 nan 0.000 0.444 260 S N -0.203 115.392 115.700 -0.176 0.000 2.338 260 S HA -0.023 4.447 4.470 -0.001 0.000 0.218 260 S C 1.833 176.322 174.600 -0.185 0.000 1.032 260 S CA 1.487 59.575 58.200 -0.187 0.000 0.999 260 S CB -0.352 62.581 63.200 -0.446 0.000 0.905 260 S HN 0.532 nan 8.310 nan 0.000 0.439 261 I N -0.808 119.427 120.570 -0.559 0.000 2.429 261 I HA -0.028 4.142 4.170 -0.001 0.000 0.247 261 I C 1.922 177.870 176.117 -0.283 0.000 1.099 261 I CA 1.000 61.936 61.300 -0.606 0.000 1.422 261 I CB -0.208 37.199 38.000 -0.988 0.000 1.112 261 I HN 0.242 nan 8.210 nan 0.000 0.430 262 Y N 0.596 120.722 120.300 -0.291 0.000 2.163 262 Y HA -0.046 4.504 4.550 -0.001 0.000 0.288 262 Y C 2.473 178.159 175.900 -0.357 0.000 1.112 262 Y CA 1.053 58.963 58.100 -0.317 0.000 1.104 262 Y CB -0.177 37.936 38.460 -0.579 0.000 1.016 262 Y HN -0.082 nan 8.280 nan 0.000 0.497 263 I N -1.466 118.893 120.570 -0.352 0.000 2.163 263 I HA -0.297 3.873 4.170 -0.001 0.000 0.240 263 I C 2.170 178.312 176.117 0.041 0.000 1.081 263 I CA 1.416 62.564 61.300 -0.253 0.000 1.353 263 I CB -1.545 36.284 38.000 -0.284 0.000 1.054 263 I HN 0.443 nan 8.210 nan 0.000 0.407 264 W N 2.083 123.357 121.300 -0.044 0.000 2.418 264 W HA 0.042 4.702 4.660 -0.001 0.000 0.292 264 W C 1.678 178.273 176.519 0.126 0.000 1.213 264 W CA 1.148 58.532 57.345 0.065 0.000 1.283 264 W CB -0.212 29.313 29.460 0.109 0.000 1.119 264 W HN 0.076 nan 8.180 nan 0.000 0.542 265 G N 1.626 110.496 108.800 0.117 0.000 4.126 265 G HA2 0.272 4.231 3.960 -0.001 0.000 0.282 265 G HA3 0.272 4.231 3.960 -0.001 0.000 0.282 265 G C -0.594 174.371 174.900 0.108 0.000 1.221 265 G CA -0.408 44.750 45.100 0.096 0.000 1.527 265 G HN 0.207 nan 8.290 nan 0.000 0.612 266 Q N 0.000 119.770 119.800 -0.051 0.000 2.315 266 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 266 Q CA 0.000 55.756 55.803 -0.079 0.000 1.022 266 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 266 Q HN 0.000 nan 8.270 nan 0.000 0.481