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 2x2w_1_B DATA FIRST_RESID 1 DATA SEQUENCE MMNPLIIKLG GVLLDSEEAL ERLFSALVNY RESHQRPLVI VHGGGCVVDE DATA SEQUENCE LMKGLNLPVK KKNGLRVTPA DQIDIITGAL AGTANKTLLA WAKKHQIAAV DATA SEQUENCE GLFLGDGDSV KVTQLDEELG HVGLAQPGSP KLINSLLENG YLPVVSSIGV DATA SEQUENCE TDEGQLMNVN ADQAATALAA TLGADLILLS DVSGILDGKG QRIAEMTAAK DATA SEQUENCE AEQLIEQGII TDGMIVKVNA ALDAARTLGR PVDIASWRHA EQLPALFNGM DATA SEQUENCE PMGTRILA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.019 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 M N 3.224 122.836 119.600 0.020 0.000 2.602 2 M HA 0.454 4.934 4.480 -0.000 0.000 0.312 2 M C -0.527 175.787 176.300 0.023 0.000 1.181 2 M CA -0.537 54.777 55.300 0.024 0.000 0.910 2 M CB 2.462 35.077 32.600 0.024 0.000 1.723 2 M HN 0.666 nan 8.290 nan 0.000 0.459 3 N N 2.715 121.432 118.700 0.028 0.000 2.790 3 N HA 0.378 5.118 4.740 -0.000 0.000 0.256 3 N C -2.850 172.673 175.510 0.021 0.000 1.409 3 N CA -1.361 51.703 53.050 0.024 0.000 0.799 3 N CB 1.306 39.812 38.487 0.031 0.000 1.170 3 N HN 0.238 nan 8.380 nan 0.000 0.507 4 P HA 0.096 nan 4.420 nan 0.000 0.272 4 P C -0.839 176.443 177.300 -0.029 0.000 1.230 4 P CA -0.463 62.636 63.100 -0.002 0.000 0.788 4 P CB 0.889 32.586 31.700 -0.005 0.000 0.949 5 L N 2.840 124.022 121.223 -0.068 0.000 2.305 5 L HA 0.449 4.789 4.340 -0.000 0.000 0.284 5 L C -0.898 175.882 176.870 -0.149 0.000 1.013 5 L CA -0.369 54.396 54.840 -0.125 0.000 0.819 5 L CB 0.210 42.135 42.059 -0.223 0.000 1.227 5 L HN 0.220 nan 8.230 nan 0.000 0.417 6 I N 6.394 126.897 120.570 -0.112 0.000 2.342 6 I HA 0.306 4.476 4.170 -0.000 0.000 0.291 6 I C -0.371 175.669 176.117 -0.128 0.000 1.010 6 I CA -0.167 61.070 61.300 -0.106 0.000 1.308 6 I CB 0.977 38.939 38.000 -0.062 0.000 1.400 6 I HN 0.515 nan 8.210 nan 0.000 0.488 7 I N 7.218 127.691 120.570 -0.162 0.000 2.330 7 I HA 0.275 4.445 4.170 -0.000 0.000 0.289 7 I C 0.120 176.195 176.117 -0.070 0.000 1.001 7 I CA -0.611 60.603 61.300 -0.143 0.000 1.193 7 I CB 1.084 38.921 38.000 -0.271 0.000 1.345 7 I HN 0.442 nan 8.210 nan 0.000 0.461 8 K N 8.105 128.492 120.400 -0.022 0.000 2.227 8 K HA 0.571 4.891 4.320 -0.000 0.000 0.280 8 K C -1.315 175.303 176.600 0.029 0.000 1.041 8 K CA -0.331 55.960 56.287 0.006 0.000 0.905 8 K CB 0.949 33.455 32.500 0.010 0.000 1.068 8 K HN 0.608 nan 8.250 nan 0.000 0.470 9 L N 2.252 123.500 121.223 0.041 0.000 2.333 9 L HA 0.758 5.098 4.340 -0.000 0.000 0.269 9 L C 0.494 177.395 176.870 0.052 0.000 1.010 9 L CA -0.911 53.946 54.840 0.029 0.000 0.818 9 L CB 2.222 44.275 42.059 -0.011 0.000 1.306 9 L HN 0.889 nan 8.230 nan 0.000 0.430 10 G N -0.538 108.273 108.800 0.018 0.000 2.441 10 G HA2 0.523 4.483 3.960 -0.000 0.000 0.294 10 G HA3 0.523 4.483 3.960 -0.000 0.000 0.294 10 G C -0.392 174.513 174.900 0.009 0.000 1.393 10 G CA 0.189 45.309 45.100 0.033 0.000 0.796 10 G HN 1.014 nan 8.290 nan 0.000 0.494 11 G N -1.508 107.309 108.800 0.029 0.000 2.566 11 G HA2 0.011 3.971 3.960 -0.000 0.000 0.280 11 G HA3 0.011 3.971 3.960 -0.000 0.000 0.280 11 G C 1.556 176.448 174.900 -0.013 0.000 1.225 11 G CA 2.195 47.319 45.100 0.041 0.000 0.966 11 G HN 2.254 nan 8.290 nan 0.000 0.560 12 V N -0.852 119.084 119.914 0.036 0.000 2.970 12 V HA 0.163 4.283 4.120 -0.000 0.000 0.260 12 V C 2.681 178.614 176.094 -0.269 0.000 1.100 12 V CA 2.513 64.807 62.300 -0.010 0.000 1.122 12 V CB -0.361 31.544 31.823 0.136 0.000 0.721 12 V HN 1.535 nan 8.190 nan 0.000 0.483 13 L N 0.741 121.590 121.223 -0.624 0.000 2.013 13 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 13 L C 2.273 178.785 176.870 -0.596 0.000 1.073 13 L CA 2.264 56.389 54.840 -1.191 0.000 0.753 13 L CB -0.794 40.399 42.059 -1.444 0.000 0.890 13 L HN 0.381 nan 8.230 nan 0.000 0.432 14 L N -0.830 120.184 121.223 -0.348 0.000 2.353 14 L HA -0.163 4.177 4.340 -0.000 0.000 0.220 14 L C 1.253 178.041 176.870 -0.138 0.000 1.133 14 L CA 1.003 55.720 54.840 -0.204 0.000 0.798 14 L CB -0.582 41.409 42.059 -0.113 0.000 0.922 14 L HN 0.294 nan 8.230 nan 0.000 0.445 15 D N -1.368 118.944 120.400 -0.146 0.000 2.363 15 D HA 0.035 4.675 4.640 -0.000 0.000 0.214 15 D C 0.409 176.665 176.300 -0.075 0.000 1.093 15 D CA 0.249 54.206 54.000 -0.072 0.000 0.837 15 D CB 0.525 41.301 40.800 -0.040 0.000 0.948 15 D HN -0.097 nan 8.370 nan 0.000 0.507 16 S N 0.211 115.811 115.700 -0.166 0.000 2.520 16 S HA 0.136 4.606 4.470 -0.000 0.000 0.324 16 S C 1.029 175.557 174.600 -0.121 0.000 1.069 16 S CA -0.580 57.542 58.200 -0.130 0.000 1.121 16 S CB 1.103 64.186 63.200 -0.196 0.000 0.971 16 S HN 0.089 nan 8.310 nan 0.000 0.463 17 E N 3.209 123.417 120.200 0.013 0.000 2.058 17 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 17 E C 1.662 178.269 176.600 0.012 0.000 0.997 17 E CA 1.687 58.161 56.400 0.123 0.000 0.801 17 E CB -0.077 29.766 29.700 0.238 0.000 0.746 17 E HN 0.883 nan 8.360 nan 0.000 0.450 18 E N -0.277 119.943 120.200 0.035 0.000 2.077 18 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 18 E C 1.906 178.494 176.600 -0.021 0.000 0.989 18 E CA 1.078 57.502 56.400 0.039 0.000 0.800 18 E CB -0.166 29.573 29.700 0.066 0.000 0.746 18 E HN 0.329 nan 8.360 nan 0.000 0.452 19 A N 0.833 123.620 122.820 -0.055 0.000 1.930 19 A HA -0.121 4.198 4.320 -0.000 0.000 0.217 19 A C 2.180 179.635 177.584 -0.216 0.000 1.175 19 A CA 1.048 53.049 52.037 -0.060 0.000 0.627 19 A CB -0.569 18.360 19.000 -0.119 0.000 0.815 19 A HN 0.309 nan 8.150 nan 0.000 0.443 20 L N -0.864 120.102 121.223 -0.428 0.000 2.056 20 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 20 L C 2.648 179.139 176.870 -0.631 0.000 1.078 20 L CA 1.682 56.108 54.840 -0.690 0.000 0.749 20 L CB -0.438 40.819 42.059 -1.338 0.000 0.901 20 L HN 0.484 nan 8.230 nan 0.000 0.433 21 E N 0.792 120.638 120.200 -0.590 0.000 2.070 21 E HA -0.246 4.104 4.350 -0.000 0.000 0.197 21 E C 2.232 178.856 176.600 0.040 0.000 1.004 21 E CA 1.674 58.033 56.400 -0.068 0.000 0.805 21 E CB -0.024 29.789 29.700 0.188 0.000 0.744 21 E HN 0.255 nan 8.360 nan 0.000 0.451 22 R N -0.421 120.082 120.500 0.005 0.000 2.092 22 R HA -0.075 4.265 4.340 -0.000 0.000 0.231 22 R C 2.475 178.781 176.300 0.010 0.000 1.119 22 R CA 1.174 57.298 56.100 0.040 0.000 0.970 22 R CB -0.534 29.796 30.300 0.050 0.000 0.864 22 R HN 0.239 nan 8.270 nan 0.000 0.440 23 L N 0.130 121.326 121.223 -0.044 0.000 2.017 23 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 23 L C 1.791 178.559 176.870 -0.171 0.000 1.073 23 L CA 1.773 56.560 54.840 -0.089 0.000 0.745 23 L CB -0.448 41.510 42.059 -0.169 0.000 0.894 23 L HN -0.013 nan 8.230 nan 0.000 0.432 24 F N -0.427 119.357 119.950 -0.277 0.000 2.234 24 F HA -0.132 4.395 4.527 -0.000 0.000 0.299 24 F C 2.581 178.177 175.800 -0.340 0.000 1.087 24 F CA 1.457 59.214 58.000 -0.406 0.000 1.340 24 F CB -0.658 37.909 39.000 -0.722 0.000 1.031 24 F HN 0.060 nan 8.300 nan 0.000 0.500 25 S N -0.170 115.503 115.700 -0.046 0.000 2.382 25 S HA -0.175 4.295 4.470 -0.000 0.000 0.228 25 S C 2.343 177.012 174.600 0.116 0.000 1.027 25 S CA 0.999 59.278 58.200 0.131 0.000 0.991 25 S CB -0.579 62.734 63.200 0.188 0.000 0.823 25 S HN 0.378 nan 8.310 nan 0.000 0.469 26 A N 1.438 124.308 122.820 0.083 0.000 1.930 26 A HA 0.067 4.387 4.320 -0.000 0.000 0.217 26 A C 2.072 179.791 177.584 0.225 0.000 1.175 26 A CA 0.897 53.013 52.037 0.132 0.000 0.627 26 A CB -0.629 18.423 19.000 0.086 0.000 0.815 26 A HN 0.440 nan 8.150 nan 0.000 0.443 27 L N -0.544 120.750 121.223 0.119 0.000 2.012 27 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 27 L C 2.539 179.494 176.870 0.141 0.000 1.073 27 L CA 1.266 56.139 54.840 0.055 0.000 0.748 27 L CB -0.779 41.166 42.059 -0.190 0.000 0.891 27 L HN 0.237 nan 8.230 nan 0.000 0.431 28 V N 0.340 120.339 119.914 0.141 0.000 2.287 28 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 28 V C 2.253 178.450 176.094 0.172 0.000 1.053 28 V CA 2.327 64.730 62.300 0.171 0.000 1.027 28 V CB -0.784 31.166 31.823 0.211 0.000 0.646 28 V HN 0.536 nan 8.190 nan 0.000 0.447 29 N N -0.734 118.075 118.700 0.182 0.000 2.104 29 N HA -0.260 4.480 4.740 -0.000 0.000 0.190 29 N C 1.863 177.506 175.510 0.222 0.000 1.024 29 N CA 1.884 55.039 53.050 0.174 0.000 0.853 29 N CB -0.354 38.228 38.487 0.159 0.000 1.008 29 N HN 0.571 nan 8.380 nan 0.000 0.424 30 Y N 0.968 121.371 120.300 0.172 0.000 2.145 30 Y HA -0.077 4.473 4.550 -0.000 0.000 0.286 30 Y C 2.211 178.240 175.900 0.215 0.000 1.145 30 Y CA 1.603 59.823 58.100 0.200 0.000 1.148 30 Y CB -0.171 38.382 38.460 0.155 0.000 0.981 30 Y HN 0.020 nan 8.280 nan 0.000 0.507 31 R N 0.218 120.851 120.500 0.223 0.000 2.120 31 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 31 R C 2.059 178.387 176.300 0.047 0.000 1.123 31 R CA 1.580 57.753 56.100 0.121 0.000 0.975 31 R CB -0.225 30.156 30.300 0.134 0.000 0.866 31 R HN 0.459 nan 8.270 nan 0.000 0.446 32 E N 0.015 120.250 120.200 0.058 0.000 2.268 32 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 32 E C 1.505 178.088 176.600 -0.029 0.000 0.995 32 E CA 1.502 57.917 56.400 0.025 0.000 0.836 32 E CB 0.178 29.905 29.700 0.046 0.000 0.763 32 E HN 0.385 nan 8.360 nan 0.000 0.491 33 S N -0.832 114.830 115.700 -0.062 0.000 2.540 33 S HA 0.093 4.563 4.470 -0.000 0.000 0.222 33 S C 0.246 174.559 174.600 -0.478 0.000 1.008 33 S CA -0.367 57.708 58.200 -0.210 0.000 0.939 33 S CB 0.124 63.212 63.200 -0.188 0.000 0.865 33 S HN 0.106 nan 8.310 nan 0.000 0.499 34 H N 0.549 119.425 119.070 -0.325 0.000 2.717 34 H HA 0.490 5.046 4.556 -0.000 0.000 0.366 34 H C 0.478 175.697 175.328 -0.181 0.000 1.132 34 H CA -0.646 55.188 56.048 -0.356 0.000 1.180 34 H CB 1.800 31.052 29.762 -0.850 0.000 1.678 34 H HN 0.066 nan 8.280 nan 0.000 0.537 35 Q N 1.541 121.346 119.800 0.008 0.000 2.269 35 Q HA 0.030 4.370 4.340 -0.000 0.000 0.201 35 Q C 0.696 176.742 176.000 0.076 0.000 0.946 35 Q CA 0.270 56.091 55.803 0.029 0.000 0.877 35 Q CB 0.513 29.259 28.738 0.012 0.000 0.963 35 Q HN 0.342 nan 8.270 nan 0.000 0.472 36 R N 2.631 123.207 120.500 0.127 0.000 2.458 36 R HA 0.064 4.404 4.340 -0.000 0.000 0.303 36 R C -2.464 173.935 176.300 0.165 0.000 1.013 36 R CA -1.151 55.037 56.100 0.147 0.000 1.026 36 R CB 0.281 30.696 30.300 0.192 0.000 0.948 36 R HN 0.142 nan 8.270 nan 0.000 0.417 37 P HA 0.180 nan 4.420 nan 0.000 0.278 37 P C -0.493 176.822 177.300 0.025 0.000 1.238 37 P CA -0.266 62.875 63.100 0.069 0.000 0.794 37 P CB 0.928 32.656 31.700 0.047 0.000 0.955 38 L N 1.703 122.922 121.223 -0.008 0.000 2.344 38 L HA 0.607 4.947 4.340 -0.000 0.000 0.272 38 L C 0.031 176.860 176.870 -0.069 0.000 1.035 38 L CA -1.104 53.674 54.840 -0.103 0.000 0.807 38 L CB 1.675 43.629 42.059 -0.175 0.000 1.237 38 L HN 0.108 nan 8.230 nan 0.000 0.442 39 V N 2.891 122.746 119.914 -0.098 0.000 2.841 39 V HA 0.473 4.593 4.120 -0.000 0.000 0.310 39 V C -0.290 175.755 176.094 -0.082 0.000 1.090 39 V CA -0.433 61.834 62.300 -0.055 0.000 0.930 39 V CB 2.543 34.346 31.823 -0.033 0.000 1.014 39 V HN 0.501 nan 8.190 nan 0.000 0.425 40 I N 3.651 124.199 120.570 -0.037 0.000 2.412 40 I HA 0.574 4.744 4.170 -0.000 0.000 0.296 40 I C -0.722 175.416 176.117 0.034 0.000 0.987 40 I CA -0.813 60.473 61.300 -0.023 0.000 1.180 40 I CB 2.032 40.030 38.000 -0.004 0.000 1.340 40 I HN 0.264 nan 8.210 nan 0.000 0.455 41 V N 5.487 125.414 119.914 0.023 0.000 2.555 41 V HA 0.468 4.588 4.120 -0.000 0.000 0.302 41 V C -0.801 175.333 176.094 0.066 0.000 1.038 41 V CA -0.582 61.727 62.300 0.014 0.000 0.887 41 V CB 1.764 33.570 31.823 -0.028 0.000 0.991 41 V HN 0.903 nan 8.190 nan 0.000 0.434 42 H N 1.414 120.487 119.070 0.005 0.000 2.895 42 H HA 0.871 5.427 4.556 -0.000 0.000 0.373 42 H C -0.048 175.289 175.328 0.015 0.000 1.174 42 H CA -0.230 55.821 56.048 0.005 0.000 1.144 42 H CB 1.764 31.532 29.762 0.009 0.000 1.793 42 H HN 0.744 nan 8.280 nan 0.000 0.551 43 G N -0.681 108.183 108.800 0.106 0.000 2.606 43 G HA2 0.429 4.389 3.960 -0.000 0.000 0.262 43 G HA3 0.429 4.389 3.960 -0.000 0.000 0.262 43 G C 0.453 175.467 174.900 0.190 0.000 1.394 43 G CA -0.782 44.361 45.100 0.071 0.000 1.044 43 G HN 0.954 nan 8.290 nan 0.000 0.553 44 G N -1.555 107.311 108.800 0.110 0.000 3.192 44 G HA2 0.454 4.414 3.960 -0.000 0.000 0.239 44 G HA3 0.454 4.414 3.960 -0.000 0.000 0.239 44 G C 1.194 176.132 174.900 0.063 0.000 1.084 44 G CA 0.968 46.130 45.100 0.104 0.000 0.784 44 G HN 1.484 nan 8.290 nan 0.000 0.540 45 G N 0.631 109.463 108.800 0.052 0.000 2.685 45 G HA2 -0.479 3.481 3.960 -0.000 0.000 0.357 45 G HA3 -0.479 3.481 3.960 -0.000 0.000 0.357 45 G C 1.525 176.441 174.900 0.027 0.000 1.272 45 G CA 1.284 46.404 45.100 0.033 0.000 0.972 45 G HN 0.607 nan 8.290 nan 0.000 0.550 46 C N -0.097 119.213 119.300 0.016 0.000 2.446 46 C HA 0.166 4.626 4.460 -0.000 0.000 0.279 46 C C 3.098 178.098 174.990 0.016 0.000 1.366 46 C CA 0.822 59.850 59.018 0.016 0.000 1.763 46 C CB -1.306 26.439 27.740 0.008 0.000 1.929 46 C HN 0.481 nan 8.230 nan 0.000 0.509 47 V N 0.992 120.916 119.914 0.017 0.000 2.332 47 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 47 V C 2.439 178.546 176.094 0.022 0.000 1.055 47 V CA 2.098 64.410 62.300 0.020 0.000 1.038 47 V CB -0.804 31.034 31.823 0.025 0.000 0.651 47 V HN 0.461 nan 8.190 nan 0.000 0.450 48 V N 0.109 120.040 119.914 0.027 0.000 2.270 48 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 48 V C 2.330 178.436 176.094 0.019 0.000 1.043 48 V CA 2.191 64.506 62.300 0.025 0.000 1.014 48 V CB -0.720 31.121 31.823 0.029 0.000 0.645 48 V HN 0.506 nan 8.190 nan 0.000 0.447 49 D N -0.317 120.095 120.400 0.020 0.000 2.149 49 D HA -0.204 4.436 4.640 -0.000 0.000 0.198 49 D C 2.171 178.480 176.300 0.014 0.000 0.990 49 D CA 1.518 55.528 54.000 0.017 0.000 0.839 49 D CB -0.166 40.645 40.800 0.019 0.000 0.948 49 D HN 0.605 nan 8.370 nan 0.000 0.460 50 E N -0.112 120.096 120.200 0.014 0.000 2.077 50 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 50 E C 2.087 178.693 176.600 0.009 0.000 0.989 50 E CA 0.472 56.879 56.400 0.012 0.000 0.800 50 E CB -0.059 29.647 29.700 0.011 0.000 0.746 50 E HN 0.095 nan 8.360 nan 0.000 0.452 51 L N 0.564 121.792 121.223 0.009 0.000 2.093 51 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 51 L C 2.234 179.107 176.870 0.005 0.000 1.085 51 L CA 1.425 56.269 54.840 0.006 0.000 0.755 51 L CB -0.237 41.826 42.059 0.006 0.000 0.904 51 L HN 0.227 nan 8.230 nan 0.000 0.435 52 M N -0.887 118.717 119.600 0.007 0.000 2.132 52 M HA -0.199 4.281 4.480 -0.000 0.000 0.263 52 M C 2.198 178.502 176.300 0.006 0.000 1.065 52 M CA 1.548 56.852 55.300 0.006 0.000 1.122 52 M CB -0.941 31.664 32.600 0.009 0.000 1.365 52 M HN 0.235 nan 8.290 nan 0.000 0.411 53 K N 0.180 120.585 120.400 0.007 0.000 2.009 53 K HA -0.125 4.194 4.320 -0.000 0.000 0.210 53 K C 2.125 178.728 176.600 0.005 0.000 1.049 53 K CA 1.614 57.906 56.287 0.007 0.000 0.929 53 K CB -0.688 31.817 32.500 0.008 0.000 0.714 53 K HN 0.464 nan 8.250 nan 0.000 0.440 54 G N 1.188 109.991 108.800 0.005 0.000 2.462 54 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.220 54 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.220 54 G C 1.355 176.256 174.900 0.001 0.000 1.121 54 G CA 0.570 45.671 45.100 0.003 0.000 0.758 54 G HN 0.132 nan 8.290 nan 0.000 0.559 55 L N -0.426 120.798 121.223 0.001 0.000 2.558 55 L HA 0.195 4.535 4.340 -0.000 0.000 0.225 55 L C 1.172 178.042 176.870 0.001 0.000 1.128 55 L CA 0.085 54.924 54.840 -0.000 0.000 0.868 55 L CB -0.153 41.905 42.059 -0.001 0.000 1.006 55 L HN 0.229 nan 8.230 nan 0.000 0.454 56 N N 0.864 119.565 118.700 0.002 0.000 2.740 56 N HA -0.205 4.535 4.740 -0.000 0.000 0.248 56 N C -0.751 174.761 175.510 0.003 0.000 1.062 56 N CA 0.532 53.584 53.050 0.003 0.000 0.704 56 N CB -1.226 37.263 38.487 0.002 0.000 0.968 56 N HN 0.245 nan 8.380 nan 0.000 0.547 57 L N 0.165 121.390 121.223 0.003 0.000 2.322 57 L HA 0.573 4.913 4.340 -0.000 0.000 0.279 57 L C -1.615 175.259 176.870 0.006 0.000 1.036 57 L CA -1.945 52.897 54.840 0.003 0.000 0.807 57 L CB 1.154 43.215 42.059 0.002 0.000 1.226 57 L HN 0.007 nan 8.230 nan 0.000 0.433 58 P HA 0.017 nan 4.420 nan 0.000 0.266 58 P C -0.494 176.811 177.300 0.009 0.000 1.215 58 P CA -0.160 62.944 63.100 0.008 0.000 0.763 58 P CB 0.454 32.159 31.700 0.008 0.000 0.806 59 V N 5.270 125.190 119.914 0.010 0.000 2.223 59 V HA 0.086 4.206 4.120 -0.000 0.000 0.249 59 V C 0.888 176.990 176.094 0.013 0.000 1.233 59 V CA -0.046 62.262 62.300 0.012 0.000 1.131 59 V CB -0.735 31.096 31.823 0.013 0.000 1.298 59 V HN 0.429 nan 8.190 nan 0.000 0.498 60 K N 3.923 124.331 120.400 0.013 0.000 2.285 60 K HA 0.386 4.706 4.320 -0.000 0.000 0.286 60 K C -0.168 176.441 176.600 0.015 0.000 1.072 60 K CA -0.296 55.999 56.287 0.013 0.000 0.913 60 K CB 0.479 32.987 32.500 0.014 0.000 1.067 60 K HN 0.438 nan 8.250 nan 0.000 0.479 61 K N 3.515 123.924 120.400 0.014 0.000 2.449 61 K HA 0.218 4.538 4.320 -0.000 0.000 0.257 61 K C -1.018 175.589 176.600 0.013 0.000 0.989 61 K CA -0.486 55.810 56.287 0.014 0.000 0.916 61 K CB 1.409 33.918 32.500 0.015 0.000 1.136 61 K HN 0.257 nan 8.250 nan 0.000 0.439 62 K N 3.310 123.717 120.400 0.012 0.000 2.253 62 K HA 0.176 4.496 4.320 -0.000 0.000 0.277 62 K C -0.238 176.367 176.600 0.010 0.000 1.053 62 K CA -0.215 56.078 56.287 0.010 0.000 0.892 62 K CB 0.696 33.202 32.500 0.010 0.000 1.102 62 K HN 0.608 nan 8.250 nan 0.000 0.469 63 N N 1.145 119.850 118.700 0.008 0.000 1.222 63 N HA -0.299 4.441 4.740 -0.000 0.000 0.134 63 N C 1.150 176.666 175.510 0.009 0.000 0.787 63 N CA 1.825 54.880 53.050 0.008 0.000 0.929 63 N CB -1.242 37.249 38.487 0.006 0.000 1.170 63 N HN 0.708 nan 8.380 nan 0.000 0.541 64 G N -0.458 108.348 108.800 0.009 0.000 2.511 64 G HA2 0.247 4.207 3.960 -0.000 0.000 0.217 64 G HA3 0.247 4.207 3.960 -0.000 0.000 0.217 64 G C 0.096 175.003 174.900 0.013 0.000 1.133 64 G CA 0.638 45.744 45.100 0.011 0.000 0.792 64 G HN 0.329 nan 8.290 nan 0.000 0.539 65 L N 0.360 121.590 121.223 0.012 0.000 2.307 65 L HA 0.427 4.767 4.340 -0.000 0.000 0.284 65 L C 0.522 177.402 176.870 0.017 0.000 1.023 65 L CA -1.061 53.788 54.840 0.014 0.000 0.810 65 L CB 1.961 44.027 42.059 0.012 0.000 1.231 65 L HN -0.022 nan 8.230 nan 0.000 0.423 66 R N 2.563 123.075 120.500 0.020 0.000 2.473 66 R HA 0.136 4.476 4.340 -0.000 0.000 0.315 66 R C -0.658 175.657 176.300 0.025 0.000 0.972 66 R CA -0.419 55.694 56.100 0.022 0.000 1.047 66 R CB 0.412 30.726 30.300 0.023 0.000 0.932 66 R HN 0.463 nan 8.270 nan 0.000 0.411 67 V N 5.220 125.148 119.914 0.023 0.000 2.557 67 V HA -0.052 4.068 4.120 -0.000 0.000 0.301 67 V C 0.368 176.482 176.094 0.034 0.000 1.026 67 V CA 0.885 63.202 62.300 0.028 0.000 1.137 67 V CB 1.053 32.891 31.823 0.024 0.000 0.917 67 V HN 0.796 nan 8.190 nan 0.000 0.484 68 T N 7.993 122.577 114.554 0.050 0.000 3.053 68 T HA 0.326 4.676 4.350 -0.000 0.000 0.363 68 T C -2.434 172.311 174.700 0.075 0.000 1.239 68 T CA -1.093 61.041 62.100 0.057 0.000 1.071 68 T CB 1.115 70.027 68.868 0.074 0.000 1.089 68 T HN 0.437 nan 8.240 nan 0.000 0.527 69 P HA 0.179 nan 4.420 nan 0.000 0.268 69 P C 0.825 178.122 177.300 -0.006 0.000 1.208 69 P CA -0.208 62.918 63.100 0.044 0.000 0.777 69 P CB 0.571 32.282 31.700 0.017 0.000 0.875 70 A N 2.678 125.512 122.820 0.023 0.000 1.940 70 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 70 A C 1.432 178.918 177.584 -0.163 0.000 1.176 70 A CA 2.198 54.158 52.037 -0.129 0.000 0.631 70 A CB -1.315 17.725 19.000 0.067 0.000 0.814 70 A HN 0.666 nan 8.150 nan 0.000 0.446 71 D N -1.418 118.939 120.400 -0.071 0.000 2.328 71 D HA 0.008 4.648 4.640 -0.000 0.000 0.226 71 D C 1.274 177.538 176.300 -0.060 0.000 1.066 71 D CA 0.570 54.535 54.000 -0.059 0.000 0.861 71 D CB -0.154 40.629 40.800 -0.027 0.000 0.912 71 D HN 0.595 nan 8.370 nan 0.000 0.521 72 Q N -0.950 118.805 119.800 -0.074 0.000 2.211 72 Q HA 0.234 4.574 4.340 -0.000 0.000 0.242 72 Q C 1.395 177.355 176.000 -0.068 0.000 0.825 72 Q CA -0.329 55.442 55.803 -0.054 0.000 0.951 72 Q CB 0.497 29.219 28.738 -0.026 0.000 1.130 72 Q HN 0.131 nan 8.270 nan 0.000 0.496 73 I N 1.842 122.334 120.570 -0.130 0.000 2.286 73 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 73 I C 1.247 177.319 176.117 -0.075 0.000 1.115 73 I CA 1.749 62.976 61.300 -0.121 0.000 1.392 73 I CB -0.007 37.829 38.000 -0.274 0.000 1.065 73 I HN 0.083 nan 8.210 nan 0.000 0.418 74 D N 0.427 120.776 120.400 -0.085 0.000 2.097 74 D HA -0.168 4.472 4.640 -0.000 0.000 0.195 74 D C 2.356 178.635 176.300 -0.035 0.000 0.989 74 D CA 1.698 55.665 54.000 -0.054 0.000 0.827 74 D CB -0.270 40.498 40.800 -0.054 0.000 0.966 74 D HN 0.409 nan 8.370 nan 0.000 0.456 75 I N 0.538 121.088 120.570 -0.033 0.000 2.226 75 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 75 I C 2.320 178.431 176.117 -0.009 0.000 1.100 75 I CA 0.754 62.042 61.300 -0.020 0.000 1.374 75 I CB -0.067 37.922 38.000 -0.018 0.000 1.057 75 I HN -0.034 nan 8.210 nan 0.000 0.413 76 I N 0.035 120.601 120.570 -0.008 0.000 2.252 76 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 76 I C 2.482 178.609 176.117 0.015 0.000 1.102 76 I CA 1.383 62.688 61.300 0.007 0.000 1.385 76 I CB -0.519 37.487 38.000 0.010 0.000 1.064 76 I HN 0.203 nan 8.210 nan 0.000 0.414 77 T N 0.499 115.058 114.554 0.008 0.000 2.720 77 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 77 T C 1.926 176.629 174.700 0.004 0.000 1.037 77 T CA 1.561 63.668 62.100 0.013 0.000 1.144 77 T CB -0.727 68.140 68.868 -0.001 0.000 0.864 77 T HN 0.595 nan 8.240 nan 0.000 0.444 78 G N 1.026 109.822 108.800 -0.006 0.000 2.418 78 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.217 78 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.217 78 G C 1.822 176.728 174.900 0.010 0.000 1.158 78 G CA 0.912 46.008 45.100 -0.007 0.000 0.771 78 G HN 0.587 nan 8.290 nan 0.000 0.545 79 A N -0.123 122.707 122.820 0.017 0.000 1.930 79 A HA 0.218 4.538 4.320 -0.000 0.000 0.217 79 A C 2.350 179.967 177.584 0.055 0.000 1.175 79 A CA 1.350 53.404 52.037 0.028 0.000 0.627 79 A CB -0.269 18.746 19.000 0.025 0.000 0.815 79 A HN 0.386 nan 8.150 nan 0.000 0.443 80 L N -1.541 119.722 121.223 0.067 0.000 2.187 80 L HA 0.156 4.495 4.340 -0.000 0.000 0.197 80 L C 2.775 179.740 176.870 0.157 0.000 1.090 80 L CA 1.010 55.917 54.840 0.112 0.000 0.781 80 L CB -0.232 41.872 42.059 0.075 0.000 0.956 80 L HN 0.319 nan 8.230 nan 0.000 0.463 81 A N -0.697 122.180 122.820 0.095 0.000 2.066 81 A HA 0.044 4.364 4.320 -0.000 0.000 0.218 81 A C 1.915 179.538 177.584 0.066 0.000 1.157 81 A CA 1.335 53.424 52.037 0.087 0.000 0.670 81 A CB -0.755 18.258 19.000 0.022 0.000 0.804 81 A HN 0.548 nan 8.150 nan 0.000 0.453 82 G N -1.316 107.510 108.800 0.043 0.000 2.726 82 G HA2 0.118 4.078 3.960 -0.000 0.000 0.221 82 G HA3 0.118 4.078 3.960 -0.000 0.000 0.221 82 G C 1.459 176.377 174.900 0.030 0.000 1.327 82 G CA 1.124 46.235 45.100 0.020 0.000 0.884 82 G HN 0.300 nan 8.290 nan 0.000 0.581 83 T N 2.129 116.699 114.554 0.026 0.000 2.652 83 T HA -0.052 4.297 4.350 -0.000 0.000 0.267 83 T C 2.763 177.472 174.700 0.015 0.000 1.039 83 T CA 1.973 64.083 62.100 0.016 0.000 1.153 83 T CB -0.568 68.308 68.868 0.014 0.000 0.863 83 T HN 0.358 nan 8.240 nan 0.000 0.428 84 A N 1.982 124.823 122.820 0.035 0.000 1.877 84 A HA -0.173 4.146 4.320 -0.000 0.000 0.216 84 A C 2.289 179.771 177.584 -0.169 0.000 1.186 84 A CA 1.773 53.795 52.037 -0.025 0.000 0.620 84 A CB -0.885 18.163 19.000 0.080 0.000 0.822 84 A HN 0.560 nan 8.150 nan 0.000 0.443 85 N N -0.689 118.005 118.700 -0.010 0.000 2.084 85 N HA -0.179 4.561 4.740 -0.000 0.000 0.190 85 N C 1.513 177.022 175.510 -0.002 0.000 1.030 85 N CA 1.620 54.683 53.050 0.022 0.000 0.849 85 N CB -0.073 38.560 38.487 0.243 0.000 1.012 85 N HN 0.197 nan 8.380 nan 0.000 0.423 86 K N 0.363 120.770 120.400 0.011 0.000 2.217 86 K HA 0.068 4.388 4.320 -0.000 0.000 0.202 86 K C 1.991 178.584 176.600 -0.011 0.000 1.051 86 K CA 0.730 57.018 56.287 0.002 0.000 0.952 86 K CB -0.745 31.752 32.500 -0.006 0.000 0.736 86 K HN 0.159 nan 8.250 nan 0.000 0.453 87 T N 1.399 115.950 114.554 -0.006 0.000 2.684 87 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 87 T C 1.716 176.483 174.700 0.112 0.000 1.036 87 T CA 1.253 63.372 62.100 0.032 0.000 1.148 87 T CB -0.244 68.661 68.868 0.063 0.000 0.863 87 T HN 0.085 nan 8.240 nan 0.000 0.436 88 L N 0.336 121.605 121.223 0.077 0.000 2.093 88 L HA -0.017 4.322 4.340 -0.000 0.000 0.208 88 L C 2.463 179.409 176.870 0.127 0.000 1.085 88 L CA 0.983 55.915 54.840 0.153 0.000 0.755 88 L CB -0.582 41.527 42.059 0.084 0.000 0.904 88 L HN 0.259 nan 8.230 nan 0.000 0.435 89 L N -0.484 120.782 121.223 0.072 0.000 2.131 89 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 89 L C 2.863 179.730 176.870 -0.005 0.000 1.092 89 L CA 1.008 55.883 54.840 0.059 0.000 0.759 89 L CB -0.725 41.361 42.059 0.044 0.000 0.903 89 L HN 0.246 nan 8.230 nan 0.000 0.435 90 A N -0.446 122.335 122.820 -0.065 0.000 1.898 90 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 90 A C 1.914 179.335 177.584 -0.272 0.000 1.181 90 A CA 1.287 53.219 52.037 -0.175 0.000 0.620 90 A CB -0.912 17.943 19.000 -0.242 0.000 0.819 90 A HN 0.475 nan 8.150 nan 0.000 0.442 91 W N -0.169 120.925 121.300 -0.344 0.000 2.338 91 W HA -0.111 4.549 4.660 -0.000 0.000 0.304 91 W C 2.801 178.950 176.519 -0.617 0.000 1.212 91 W CA 1.604 58.563 57.345 -0.642 0.000 1.264 91 W CB -0.255 28.439 29.460 -1.276 0.000 1.142 91 W HN 0.397 nan 8.180 nan 0.000 0.512 92 A N 0.345 123.031 122.820 -0.223 0.000 1.883 92 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 92 A C 1.883 179.544 177.584 0.129 0.000 1.186 92 A CA 2.328 54.450 52.037 0.142 0.000 0.624 92 A CB -0.847 18.311 19.000 0.263 0.000 0.822 92 A HN 0.182 nan 8.150 nan 0.000 0.444 93 K N 0.293 120.717 120.400 0.040 0.000 2.026 93 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 93 K C 2.007 178.607 176.600 0.000 0.000 1.048 93 K CA 2.148 58.447 56.287 0.020 0.000 0.929 93 K CB -0.376 32.108 32.500 -0.026 0.000 0.713 93 K HN 0.443 nan 8.250 nan 0.000 0.439 94 K N -0.545 119.823 120.400 -0.054 0.000 2.113 94 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 94 K C 1.163 177.711 176.600 -0.086 0.000 1.047 94 K CA 1.678 57.904 56.287 -0.103 0.000 0.928 94 K CB -0.155 32.236 32.500 -0.182 0.000 0.716 94 K HN 0.416 nan 8.250 nan 0.000 0.446 95 H N 0.062 119.166 119.070 0.058 0.000 2.519 95 H HA 0.081 4.637 4.556 -0.000 0.000 0.289 95 H C -0.103 175.294 175.328 0.114 0.000 1.040 95 H CA 0.163 56.287 56.048 0.127 0.000 1.165 95 H CB 0.747 30.654 29.762 0.241 0.000 1.462 95 H HN 0.263 nan 8.280 nan 0.000 0.555 96 Q N -0.477 119.410 119.800 0.144 0.000 2.494 96 Q HA -0.188 4.152 4.340 -0.000 0.000 0.272 96 Q C -0.080 175.999 176.000 0.132 0.000 1.145 96 Q CA 0.655 56.521 55.803 0.106 0.000 0.943 96 Q CB -2.394 26.390 28.738 0.077 0.000 1.338 96 Q HN 0.562 nan 8.270 nan 0.000 0.492 97 I N 0.608 121.284 120.570 0.176 0.000 2.331 97 I HA 0.382 4.552 4.170 -0.000 0.000 0.292 97 I C 0.783 176.994 176.117 0.156 0.000 0.998 97 I CA -0.422 60.984 61.300 0.176 0.000 1.267 97 I CB 1.514 39.660 38.000 0.243 0.000 1.386 97 I HN 0.183 nan 8.210 nan 0.000 0.476 98 A N 6.360 129.261 122.820 0.136 0.000 2.457 98 A HA 0.633 4.953 4.320 -0.000 0.000 0.298 98 A C 0.217 177.953 177.584 0.252 0.000 1.288 98 A CA -0.165 51.981 52.037 0.182 0.000 0.956 98 A CB -0.312 18.761 19.000 0.122 0.000 1.135 98 A HN 0.778 nan 8.150 nan 0.000 0.535 99 A N 2.398 125.353 122.820 0.224 0.000 2.337 99 A HA 0.764 5.084 4.320 -0.000 0.000 0.331 99 A C -0.637 177.032 177.584 0.141 0.000 1.137 99 A CA -0.517 51.637 52.037 0.196 0.000 0.807 99 A CB 1.472 20.579 19.000 0.179 0.000 1.250 99 A HN 1.015 nan 8.150 nan 0.000 0.468 100 V N 1.074 121.044 119.914 0.094 0.000 2.525 100 V HA 0.575 4.695 4.120 -0.000 0.000 0.299 100 V C 0.690 176.810 176.094 0.043 0.000 1.034 100 V CA -0.320 61.985 62.300 0.007 0.000 0.863 100 V CB 1.640 33.396 31.823 -0.112 0.000 0.999 100 V HN 1.235 nan 8.190 nan 0.000 0.423 101 G N 5.017 113.844 108.800 0.045 0.000 2.380 101 G HA2 0.620 4.580 3.960 -0.000 0.000 0.262 101 G HA3 0.620 4.580 3.960 -0.000 0.000 0.262 101 G C -0.775 174.171 174.900 0.078 0.000 1.243 101 G CA -0.091 45.055 45.100 0.077 0.000 0.865 101 G HN 0.559 nan 8.290 nan 0.000 0.513 102 L N 0.907 122.198 121.223 0.114 0.000 2.303 102 L HA 0.692 5.032 4.340 -0.000 0.000 0.256 102 L C -0.250 176.758 176.870 0.231 0.000 1.034 102 L CA -1.201 53.730 54.840 0.152 0.000 0.832 102 L CB 2.352 44.477 42.059 0.109 0.000 1.403 102 L HN 0.714 nan 8.230 nan 0.000 0.419 103 F N -1.315 118.632 119.950 -0.004 0.000 2.661 103 F HA 0.543 5.070 4.527 -0.000 0.000 0.347 103 F C 0.588 176.373 175.800 -0.024 0.000 1.086 103 F CA -1.128 56.859 58.000 -0.022 0.000 1.016 103 F CB 1.043 40.033 39.000 -0.016 0.000 1.368 103 F HN 0.236 nan 8.300 nan 0.000 0.505 104 L N 1.321 122.277 121.223 -0.445 0.000 2.191 104 L HA -0.030 4.310 4.340 -0.000 0.000 0.212 104 L C 2.378 178.879 176.870 -0.614 0.000 1.103 104 L CA 1.450 56.028 54.840 -0.436 0.000 0.769 104 L CB -0.926 40.940 42.059 -0.321 0.000 0.908 104 L HN 1.023 nan 8.230 nan 0.000 0.438 105 G N -1.283 106.715 108.800 -1.337 0.000 2.572 105 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.216 105 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.216 105 G C 0.393 175.108 174.900 -0.308 0.000 1.133 105 G CA -0.104 44.476 45.100 -0.867 0.000 0.791 105 G HN 0.224 nan 8.290 nan 0.000 0.538 106 D N 0.704 121.015 120.400 -0.148 0.000 2.417 106 D HA 0.319 4.959 4.640 -0.000 0.000 0.250 106 D C 1.460 177.757 176.300 -0.005 0.000 1.166 106 D CA 1.069 55.118 54.000 0.081 0.000 0.881 106 D CB 0.939 41.836 40.800 0.162 0.000 1.164 106 D HN 0.227 nan 8.370 nan 0.000 0.467 107 G N 3.309 112.116 108.800 0.011 0.000 2.212 107 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.267 107 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.267 107 G C 0.226 175.108 174.900 -0.030 0.000 1.002 107 G CA 0.360 45.456 45.100 -0.006 0.000 0.729 107 G HN 0.716 nan 8.290 nan 0.000 0.517 108 D N -1.237 119.131 120.400 -0.054 0.000 2.686 108 D HA -0.184 4.456 4.640 -0.000 0.000 0.235 108 D C 1.463 177.717 176.300 -0.078 0.000 1.160 108 D CA 1.278 55.232 54.000 -0.076 0.000 0.645 108 D CB -1.397 39.374 40.800 -0.048 0.000 1.039 108 D HN 0.537 nan 8.370 nan 0.000 0.423 109 S N -1.172 114.472 115.700 -0.092 0.000 2.368 109 S HA -0.036 4.434 4.470 -0.000 0.000 0.224 109 S C 1.118 175.670 174.600 -0.080 0.000 1.029 109 S CA 0.599 58.755 58.200 -0.073 0.000 0.988 109 S CB 0.689 63.847 63.200 -0.070 0.000 0.838 109 S HN 0.273 nan 8.310 nan 0.000 0.462 110 V N 2.016 121.862 119.914 -0.113 0.000 2.531 110 V HA 0.324 4.444 4.120 -0.000 0.000 0.301 110 V C -0.510 175.515 176.094 -0.115 0.000 1.034 110 V CA -0.918 61.321 62.300 -0.102 0.000 0.865 110 V CB 1.958 33.720 31.823 -0.102 0.000 0.995 110 V HN 0.125 nan 8.190 nan 0.000 0.424 111 K N 2.859 123.209 120.400 -0.083 0.000 2.144 111 K HA 0.748 5.068 4.320 -0.000 0.000 0.270 111 K C -1.034 175.523 176.600 -0.071 0.000 1.005 111 K CA -0.425 55.816 56.287 -0.077 0.000 0.932 111 K CB 1.825 34.292 32.500 -0.054 0.000 1.021 111 K HN 0.434 nan 8.250 nan 0.000 0.462 112 V N 1.874 121.747 119.914 -0.069 0.000 2.686 112 V HA 0.330 4.450 4.120 -0.000 0.000 0.306 112 V C -0.311 175.757 176.094 -0.044 0.000 1.065 112 V CA -0.862 61.404 62.300 -0.057 0.000 0.894 112 V CB 1.966 33.749 31.823 -0.066 0.000 1.004 112 V HN 1.019 nan 8.190 nan 0.000 0.424 113 T N 0.782 115.313 114.554 -0.038 0.000 2.930 113 T HA 0.559 4.909 4.350 -0.000 0.000 0.290 113 T C -0.459 174.217 174.700 -0.040 0.000 1.052 113 T CA -0.734 61.343 62.100 -0.037 0.000 1.017 113 T CB 1.886 70.735 68.868 -0.032 0.000 1.137 113 T HN 0.649 nan 8.240 nan 0.000 0.511 114 Q N 1.068 120.837 119.800 -0.051 0.000 2.271 114 Q HA 0.147 4.487 4.340 -0.000 0.000 0.273 114 Q C 0.707 176.682 176.000 -0.042 0.000 1.051 114 Q CA -0.599 55.167 55.803 -0.061 0.000 0.901 114 Q CB 0.741 29.424 28.738 -0.092 0.000 1.174 114 Q HN 0.715 nan 8.270 nan 0.000 0.385 115 L N 4.339 125.543 121.223 -0.032 0.000 2.017 115 L HA 0.016 4.356 4.340 -0.000 0.000 0.208 115 L C -0.152 176.706 176.870 -0.020 0.000 1.073 115 L CA 2.040 56.867 54.840 -0.022 0.000 0.745 115 L CB 0.147 42.197 42.059 -0.014 0.000 0.894 115 L HN 0.802 nan 8.230 nan 0.000 0.432 116 D N -2.161 118.226 120.400 -0.022 0.000 2.871 116 D HA 0.082 4.722 4.640 -0.000 0.000 0.209 116 D C 0.385 176.673 176.300 -0.020 0.000 1.292 116 D CA -0.156 53.834 54.000 -0.017 0.000 0.869 116 D CB 1.202 41.997 40.800 -0.009 0.000 1.663 116 D HN 0.187 nan 8.370 nan 0.000 0.557 117 E N 2.107 122.294 120.200 -0.022 0.000 2.130 117 E HA -0.224 4.126 4.350 -0.000 0.000 0.196 117 E C 0.937 177.533 176.600 -0.007 0.000 0.998 117 E CA 1.620 58.006 56.400 -0.022 0.000 0.806 117 E CB 0.280 29.970 29.700 -0.018 0.000 0.738 117 E HN 0.572 nan 8.360 nan 0.000 0.459 118 E N -0.235 119.964 120.200 -0.002 0.000 2.204 118 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 118 E C 1.838 178.446 176.600 0.013 0.000 0.989 118 E CA 0.719 57.122 56.400 0.006 0.000 0.824 118 E CB 0.014 29.716 29.700 0.005 0.000 0.756 118 E HN 0.393 nan 8.360 nan 0.000 0.477 119 L N -0.219 121.010 121.223 0.011 0.000 2.599 119 L HA 0.086 4.426 4.340 -0.000 0.000 0.230 119 L C 1.369 178.261 176.870 0.037 0.000 1.141 119 L CA 0.188 55.040 54.840 0.020 0.000 0.877 119 L CB -0.388 41.679 42.059 0.014 0.000 1.009 119 L HN 0.212 nan 8.230 nan 0.000 0.447 120 G N 0.226 109.048 108.800 0.037 0.000 2.531 120 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.274 120 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.274 120 G C 0.183 175.117 174.900 0.056 0.000 1.159 120 G CA -0.046 45.104 45.100 0.084 0.000 0.969 120 G HN 0.428 nan 8.290 nan 0.000 0.554 121 H N 0.636 119.711 119.070 0.009 0.000 2.768 121 H HA 0.396 4.952 4.556 -0.000 0.000 0.228 121 H C -0.027 175.308 175.328 0.011 0.000 1.812 121 H CA 0.210 56.265 56.048 0.011 0.000 1.273 121 H CB -0.229 29.542 29.762 0.016 0.000 1.631 121 H HN 0.235 nan 8.280 nan 0.000 0.526 122 V N 1.117 121.068 119.914 0.061 0.000 2.398 122 V HA 0.360 4.480 4.120 -0.000 0.000 0.286 122 V C 0.816 176.915 176.094 0.008 0.000 1.026 122 V CA -0.779 61.543 62.300 0.037 0.000 0.868 122 V CB 1.733 33.572 31.823 0.026 0.000 0.982 122 V HN 0.590 nan 8.190 nan 0.000 0.443 123 G N 3.582 112.386 108.800 0.008 0.000 2.389 123 G HA2 0.591 4.551 3.960 -0.000 0.000 0.328 123 G HA3 0.591 4.551 3.960 -0.000 0.000 0.328 123 G C -1.233 173.658 174.900 -0.016 0.000 1.133 123 G CA -0.564 44.530 45.100 -0.010 0.000 0.891 123 G HN 0.583 nan 8.290 nan 0.000 0.485 124 L N 2.285 123.494 121.223 -0.023 0.000 2.265 124 L HA 0.743 5.083 4.340 -0.000 0.000 0.289 124 L C 0.576 177.428 176.870 -0.031 0.000 1.033 124 L CA -0.738 54.088 54.840 -0.024 0.000 0.814 124 L CB 0.799 42.844 42.059 -0.022 0.000 1.203 124 L HN 0.644 nan 8.230 nan 0.000 0.423 125 A N 5.741 128.541 122.820 -0.032 0.000 2.354 125 A HA 0.635 4.955 4.320 -0.000 0.000 0.269 125 A C -0.450 177.113 177.584 -0.036 0.000 1.109 125 A CA -0.301 51.711 52.037 -0.040 0.000 0.800 125 A CB 0.351 19.326 19.000 -0.042 0.000 1.045 125 A HN 0.814 nan 8.150 nan 0.000 0.489 126 Q N 1.249 121.025 119.800 -0.040 0.000 2.456 126 Q HA 0.653 4.993 4.340 -0.000 0.000 0.283 126 Q C -3.036 172.941 176.000 -0.038 0.000 1.084 126 Q CA -2.331 53.452 55.803 -0.034 0.000 0.801 126 Q CB 1.445 30.165 28.738 -0.030 0.000 1.434 126 Q HN 0.352 nan 8.270 nan 0.000 0.419 127 P HA 0.098 nan 4.420 nan 0.000 0.266 127 P C -0.461 176.818 177.300 -0.034 0.000 1.195 127 P CA 0.423 63.504 63.100 -0.032 0.000 0.768 127 P CB 0.836 32.521 31.700 -0.024 0.000 0.838 128 G N 0.884 109.661 108.800 -0.039 0.000 3.247 128 G HA2 0.410 4.370 3.960 -0.000 0.000 0.163 128 G HA3 0.410 4.370 3.960 -0.000 0.000 0.163 128 G C -0.757 174.124 174.900 -0.030 0.000 1.206 128 G CA -0.240 44.836 45.100 -0.040 0.000 0.918 128 G HN 0.491 nan 8.290 nan 0.000 0.625 129 S N 0.994 116.676 115.700 -0.031 0.000 2.437 129 S HA 0.526 4.996 4.470 -0.000 0.000 0.305 129 S C -1.587 173.002 174.600 -0.018 0.000 1.109 129 S CA -1.510 56.678 58.200 -0.021 0.000 1.099 129 S CB 1.977 65.167 63.200 -0.018 0.000 1.004 129 S HN 0.271 nan 8.310 nan 0.000 0.475 130 P HA 0.057 nan 4.420 nan 0.000 0.245 130 P C 0.991 178.291 177.300 0.001 0.000 1.212 130 P CA 0.167 63.263 63.100 -0.006 0.000 0.774 130 P CB 0.181 31.879 31.700 -0.003 0.000 0.999 131 K N 0.428 120.828 120.400 0.001 0.000 2.009 131 K HA -0.173 4.147 4.320 -0.000 0.000 0.210 131 K C 2.001 178.608 176.600 0.012 0.000 1.049 131 K CA 1.260 57.551 56.287 0.007 0.000 0.929 131 K CB -0.612 31.891 32.500 0.005 0.000 0.714 131 K HN 0.001 nan 8.250 nan 0.000 0.440 132 L N 1.404 122.632 121.223 0.008 0.000 1.994 132 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 132 L C 2.086 178.968 176.870 0.020 0.000 1.071 132 L CA 1.589 56.436 54.840 0.012 0.000 0.745 132 L CB -0.333 41.730 42.059 0.007 0.000 0.892 132 L HN 0.262 nan 8.230 nan 0.000 0.431 133 I N -0.085 120.495 120.570 0.016 0.000 2.252 133 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 133 I C 2.084 178.223 176.117 0.036 0.000 1.102 133 I CA 1.023 62.338 61.300 0.025 0.000 1.385 133 I CB -0.546 37.463 38.000 0.014 0.000 1.064 133 I HN 0.384 nan 8.210 nan 0.000 0.414 134 N N 0.756 119.473 118.700 0.028 0.000 2.104 134 N HA -0.184 4.555 4.740 -0.000 0.000 0.190 134 N C 2.087 177.624 175.510 0.046 0.000 1.024 134 N CA 1.944 55.013 53.050 0.032 0.000 0.853 134 N CB -0.504 37.996 38.487 0.022 0.000 1.008 134 N HN 0.426 nan 8.380 nan 0.000 0.424 135 S N 0.708 116.436 115.700 0.047 0.000 2.368 135 S HA -0.049 4.420 4.470 -0.000 0.000 0.225 135 S C 2.166 176.828 174.600 0.103 0.000 1.030 135 S CA 0.716 58.953 58.200 0.062 0.000 0.999 135 S CB -0.769 62.461 63.200 0.051 0.000 0.844 135 S HN 0.248 nan 8.310 nan 0.000 0.459 136 L N 0.817 122.107 121.223 0.113 0.000 2.017 136 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 136 L C 2.752 179.754 176.870 0.221 0.000 1.073 136 L CA 1.294 56.257 54.840 0.205 0.000 0.745 136 L CB -0.686 41.446 42.059 0.122 0.000 0.894 136 L HN 0.315 nan 8.230 nan 0.000 0.432 137 L N -0.524 120.773 121.223 0.124 0.000 2.017 137 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 137 L C 2.516 179.423 176.870 0.063 0.000 1.073 137 L CA 1.381 56.273 54.840 0.087 0.000 0.745 137 L CB -0.509 41.584 42.059 0.057 0.000 0.894 137 L HN 0.284 nan 8.230 nan 0.000 0.432 138 E N -0.049 120.187 120.200 0.060 0.000 2.153 138 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 138 E C 1.449 178.067 176.600 0.029 0.000 0.988 138 E CA 0.850 57.274 56.400 0.040 0.000 0.811 138 E CB -0.014 29.709 29.700 0.039 0.000 0.746 138 E HN 0.409 nan 8.360 nan 0.000 0.466 139 N N -0.618 118.116 118.700 0.056 0.000 2.398 139 N HA 0.009 4.749 4.740 -0.000 0.000 0.188 139 N C 0.669 176.065 175.510 -0.190 0.000 1.122 139 N CA 0.886 53.938 53.050 0.004 0.000 0.866 139 N CB 1.279 39.855 38.487 0.148 0.000 0.970 139 N HN 0.267 nan 8.380 nan 0.000 0.462 140 G N 0.051 108.775 108.800 -0.126 0.000 2.141 140 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.231 140 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.231 140 G C -0.362 174.398 174.900 -0.233 0.000 0.984 140 G CA -0.238 44.752 45.100 -0.184 0.000 0.660 140 G HN 0.343 nan 8.290 nan 0.000 0.525 141 Y N -0.972 119.350 120.300 0.036 0.000 2.335 141 Y HA 0.640 5.190 4.550 -0.000 0.000 0.323 141 Y C 0.862 176.786 175.900 0.041 0.000 1.224 141 Y CA -0.891 57.234 58.100 0.041 0.000 1.241 141 Y CB 1.334 39.818 38.460 0.039 0.000 1.235 141 Y HN 0.123 nan 8.280 nan 0.000 0.492 142 L N 5.448 126.805 121.223 0.222 0.000 2.272 142 L HA 0.434 4.773 4.340 -0.000 0.000 0.284 142 L C -2.600 174.349 176.870 0.130 0.000 1.045 142 L CA -2.072 52.850 54.840 0.136 0.000 0.842 142 L CB 0.927 43.054 42.059 0.113 0.000 1.224 142 L HN 0.371 nan 8.230 nan 0.000 0.430 143 P HA 0.089 nan 4.420 nan 0.000 0.276 143 P C -1.021 176.327 177.300 0.079 0.000 1.235 143 P CA -0.095 63.053 63.100 0.080 0.000 0.772 143 P CB 1.209 32.944 31.700 0.058 0.000 0.871 144 V N 5.141 125.117 119.914 0.104 0.000 2.326 144 V HA 0.226 4.346 4.120 -0.000 0.000 0.281 144 V C -0.030 176.167 176.094 0.171 0.000 1.015 144 V CA -0.585 61.801 62.300 0.144 0.000 0.823 144 V CB 1.772 33.693 31.823 0.165 0.000 1.009 144 V HN 0.223 nan 8.190 nan 0.000 0.436 145 V N 4.505 124.505 119.914 0.142 0.000 2.357 145 V HA 0.462 4.582 4.120 -0.000 0.000 0.284 145 V C 0.580 176.613 176.094 -0.102 0.000 1.018 145 V CA -0.423 61.912 62.300 0.058 0.000 0.841 145 V CB 1.790 33.619 31.823 0.010 0.000 0.991 145 V HN 0.950 nan 8.190 nan 0.000 0.437 146 S N 3.140 118.755 115.700 -0.140 0.000 2.614 146 S HA 0.233 4.703 4.470 -0.000 0.000 0.265 146 S C 0.935 175.402 174.600 -0.221 0.000 1.303 146 S CA 0.094 58.019 58.200 -0.458 0.000 1.000 146 S CB 1.346 64.468 63.200 -0.131 0.000 0.935 146 S HN 1.033 nan 8.310 nan 0.000 0.551 147 S N 0.674 116.240 115.700 -0.223 0.000 2.679 147 S HA 0.287 4.757 4.470 -0.000 0.000 0.233 147 S C 0.274 174.859 174.600 -0.025 0.000 0.951 147 S CA -0.667 57.469 58.200 -0.105 0.000 0.973 147 S CB -0.641 62.504 63.200 -0.093 0.000 0.778 147 S HN 0.610 nan 8.310 nan 0.000 0.477 148 I N 2.555 123.153 120.570 0.046 0.000 2.428 148 I HA 0.594 4.764 4.170 -0.000 0.000 0.289 148 I C 1.007 177.196 176.117 0.120 0.000 1.019 148 I CA -0.105 61.280 61.300 0.142 0.000 1.351 148 I CB 0.673 38.816 38.000 0.238 0.000 1.412 148 I HN 0.373 nan 8.210 nan 0.000 0.513 149 G N 4.557 113.380 108.800 0.038 0.000 3.140 149 G HA2 0.671 4.631 3.960 -0.000 0.000 0.271 149 G HA3 0.671 4.631 3.960 -0.000 0.000 0.271 149 G C -1.496 173.406 174.900 0.003 0.000 1.370 149 G CA -0.503 44.496 45.100 -0.168 0.000 1.014 149 G HN 0.427 nan 8.290 nan 0.000 0.541 150 V N 0.000 119.868 119.914 -0.076 0.000 2.851 150 V HA 0.658 4.778 4.120 -0.000 0.000 0.307 150 V C 0.309 176.399 176.094 -0.006 0.000 1.129 150 V CA 0.012 62.340 62.300 0.046 0.000 0.932 150 V CB 1.863 33.781 31.823 0.159 0.000 1.024 150 V HN 1.349 nan 8.190 nan 0.000 0.426 151 T N 1.563 116.125 114.554 0.013 0.000 2.828 151 T HA 0.216 4.565 4.350 -0.000 0.000 0.290 151 T C 0.745 175.446 174.700 0.001 0.000 1.019 151 T CA 0.084 62.180 62.100 -0.007 0.000 1.031 151 T CB 0.711 69.570 68.868 -0.014 0.000 1.001 151 T HN 0.674 nan 8.240 nan 0.000 0.531 152 D N 0.660 121.055 120.400 -0.008 0.000 2.221 152 D HA -0.068 4.572 4.640 -0.000 0.000 0.204 152 D C 1.627 177.930 176.300 0.006 0.000 0.982 152 D CA 1.210 55.208 54.000 -0.003 0.000 0.857 152 D CB -0.123 40.672 40.800 -0.008 0.000 0.934 152 D HN 0.725 nan 8.370 nan 0.000 0.475 153 E N -0.800 119.404 120.200 0.006 0.000 2.489 153 E HA 0.276 4.626 4.350 -0.000 0.000 0.193 153 E C 1.301 177.916 176.600 0.025 0.000 1.057 153 E CA 0.475 56.882 56.400 0.011 0.000 0.866 153 E CB 0.173 29.875 29.700 0.003 0.000 0.916 153 E HN 0.225 nan 8.360 nan 0.000 0.500 154 G N 0.649 109.471 108.800 0.037 0.000 2.132 154 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.228 154 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.228 154 G C -0.226 174.720 174.900 0.077 0.000 1.000 154 G CA -0.361 44.774 45.100 0.058 0.000 0.693 154 G HN 0.082 nan 8.290 nan 0.000 0.515 155 Q N -0.027 119.819 119.800 0.077 0.000 2.278 155 Q HA 0.553 4.893 4.340 -0.000 0.000 0.257 155 Q C 0.876 176.970 176.000 0.157 0.000 0.928 155 Q CA -0.438 55.439 55.803 0.123 0.000 0.932 155 Q CB 1.589 30.362 28.738 0.059 0.000 1.221 155 Q HN 0.494 nan 8.270 nan 0.000 0.434 156 L N 2.803 124.155 121.223 0.214 0.000 2.426 156 L HA 0.271 4.611 4.340 -0.000 0.000 0.271 156 L C 0.246 177.263 176.870 0.245 0.000 1.169 156 L CA 0.322 55.286 54.840 0.207 0.000 0.836 156 L CB 0.311 42.458 42.059 0.147 0.000 1.112 156 L HN 0.348 nan 8.230 nan 0.000 0.465 157 M N 2.922 122.622 119.600 0.166 0.000 2.393 157 M HA 0.274 4.754 4.480 -0.000 0.000 0.299 157 M C -0.930 175.427 176.300 0.095 0.000 1.103 157 M CA -0.785 54.589 55.300 0.124 0.000 0.910 157 M CB 1.798 34.431 32.600 0.054 0.000 1.659 157 M HN 0.394 nan 8.290 nan 0.000 0.445 158 N N 2.250 121.001 118.700 0.085 0.000 2.419 158 N HA 0.533 5.273 4.740 -0.000 0.000 0.264 158 N C -1.724 173.806 175.510 0.032 0.000 1.031 158 N CA -0.169 52.915 53.050 0.057 0.000 0.951 158 N CB 0.891 39.412 38.487 0.057 0.000 1.101 158 N HN 0.438 nan 8.380 nan 0.000 0.488 159 V N 3.645 123.567 119.914 0.014 0.000 2.555 159 V HA 0.328 4.448 4.120 -0.000 0.000 0.302 159 V C 0.514 176.604 176.094 -0.006 0.000 1.038 159 V CA -1.286 61.012 62.300 -0.003 0.000 0.887 159 V CB 1.524 33.333 31.823 -0.022 0.000 0.991 159 V HN 0.733 nan 8.190 nan 0.000 0.434 160 N N 2.846 121.543 118.700 -0.004 0.000 2.359 160 N HA -0.023 4.717 4.740 -0.000 0.000 0.261 160 N C 1.095 176.598 175.510 -0.012 0.000 1.267 160 N CA 0.688 53.736 53.050 -0.003 0.000 0.864 160 N CB 1.676 40.162 38.487 -0.001 0.000 1.063 160 N HN 0.869 nan 8.380 nan 0.000 0.474 161 A N 4.282 127.096 122.820 -0.010 0.000 1.968 161 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 161 A C 1.606 179.181 177.584 -0.015 0.000 1.169 161 A CA 1.148 53.172 52.037 -0.022 0.000 0.638 161 A CB -0.071 18.920 19.000 -0.016 0.000 0.812 161 A HN 0.767 nan 8.150 nan 0.000 0.446 162 D N -0.101 120.297 120.400 -0.003 0.000 2.097 162 D HA -0.162 4.478 4.640 -0.000 0.000 0.195 162 D C 2.137 178.432 176.300 -0.009 0.000 0.989 162 D CA 1.580 55.580 54.000 -0.001 0.000 0.827 162 D CB -0.417 40.386 40.800 0.006 0.000 0.966 162 D HN 0.620 nan 8.370 nan 0.000 0.456 163 Q N 0.257 120.050 119.800 -0.011 0.000 2.119 163 Q HA 0.009 4.349 4.340 -0.000 0.000 0.201 163 Q C 2.186 178.172 176.000 -0.025 0.000 0.972 163 Q CA 1.197 56.990 55.803 -0.016 0.000 0.847 163 Q CB -0.047 28.683 28.738 -0.014 0.000 0.903 163 Q HN 0.208 nan 8.270 nan 0.000 0.433 164 A N 1.083 123.884 122.820 -0.031 0.000 1.898 164 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 164 A C 2.280 179.839 177.584 -0.043 0.000 1.181 164 A CA 1.542 53.553 52.037 -0.044 0.000 0.620 164 A CB -0.757 18.210 19.000 -0.056 0.000 0.819 164 A HN 0.386 nan 8.150 nan 0.000 0.442 165 A N -1.022 121.777 122.820 -0.035 0.000 1.930 165 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 165 A C 2.277 179.844 177.584 -0.027 0.000 1.175 165 A CA 2.188 54.206 52.037 -0.031 0.000 0.627 165 A CB -1.145 17.841 19.000 -0.023 0.000 0.815 165 A HN 0.428 nan 8.150 nan 0.000 0.443 166 T N 0.323 114.863 114.554 -0.023 0.000 2.777 166 T HA 0.000 4.350 4.350 -0.000 0.000 0.266 166 T C 2.241 176.927 174.700 -0.023 0.000 1.040 166 T CA 1.490 63.579 62.100 -0.020 0.000 1.141 166 T CB -0.428 68.431 68.868 -0.015 0.000 0.868 166 T HN 0.582 nan 8.240 nan 0.000 0.444 167 A N 1.242 124.045 122.820 -0.027 0.000 1.902 167 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 167 A C 2.233 179.798 177.584 -0.033 0.000 1.181 167 A CA 1.232 53.251 52.037 -0.031 0.000 0.623 167 A CB -0.800 18.178 19.000 -0.038 0.000 0.818 167 A HN 0.393 nan 8.150 nan 0.000 0.443 168 L N -0.354 120.847 121.223 -0.036 0.000 2.093 168 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 168 L C 2.686 179.540 176.870 -0.027 0.000 1.085 168 L CA 1.960 56.779 54.840 -0.035 0.000 0.755 168 L CB -0.735 41.300 42.059 -0.039 0.000 0.904 168 L HN 0.349 nan 8.230 nan 0.000 0.435 169 A N -0.541 122.264 122.820 -0.025 0.000 1.902 169 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 169 A C 2.457 180.030 177.584 -0.017 0.000 1.181 169 A CA 1.833 53.857 52.037 -0.021 0.000 0.623 169 A CB -1.119 17.869 19.000 -0.020 0.000 0.818 169 A HN 0.544 nan 8.150 nan 0.000 0.443 170 A N -0.995 121.814 122.820 -0.018 0.000 1.877 170 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 170 A C 2.320 179.895 177.584 -0.015 0.000 1.186 170 A CA 2.331 54.358 52.037 -0.015 0.000 0.620 170 A CB -1.338 17.653 19.000 -0.016 0.000 0.822 170 A HN 0.433 nan 8.150 nan 0.000 0.443 171 T N 0.492 115.034 114.554 -0.019 0.000 2.684 171 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 171 T C 1.643 176.335 174.700 -0.013 0.000 1.036 171 T CA 1.641 63.730 62.100 -0.019 0.000 1.148 171 T CB -0.337 68.516 68.868 -0.025 0.000 0.863 171 T HN 0.375 nan 8.240 nan 0.000 0.436 172 L N 0.125 121.341 121.223 -0.013 0.000 2.509 172 L HA 0.298 4.638 4.340 -0.000 0.000 0.222 172 L C 1.604 178.471 176.870 -0.005 0.000 1.123 172 L CA 0.160 54.995 54.840 -0.008 0.000 0.856 172 L CB -0.496 41.558 42.059 -0.009 0.000 0.985 172 L HN 0.452 nan 8.230 nan 0.000 0.456 173 G N 1.281 110.077 108.800 -0.006 0.000 2.324 173 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.292 173 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.292 173 G C 0.079 174.977 174.900 -0.004 0.000 1.079 173 G CA 0.207 45.305 45.100 -0.004 0.000 1.026 173 G HN 0.503 nan 8.290 nan 0.000 0.506 174 A N -0.137 122.678 122.820 -0.009 0.000 2.311 174 A HA 0.773 5.093 4.320 -0.000 0.000 0.334 174 A C 0.205 177.780 177.584 -0.016 0.000 1.139 174 A CA -0.562 51.467 52.037 -0.014 0.000 0.830 174 A CB 1.032 20.019 19.000 -0.022 0.000 1.234 174 A HN 0.264 nan 8.150 nan 0.000 0.483 175 D N -0.287 120.102 120.400 -0.019 0.000 2.360 175 D HA 0.447 5.087 4.640 -0.000 0.000 0.242 175 D C -0.826 175.454 176.300 -0.033 0.000 1.184 175 D CA 0.389 54.377 54.000 -0.021 0.000 0.930 175 D CB 1.397 42.185 40.800 -0.020 0.000 1.161 175 D HN 0.294 nan 8.370 nan 0.000 0.447 176 L N 1.337 122.546 121.223 -0.025 0.000 2.470 176 L HA 0.483 4.823 4.340 -0.000 0.000 0.268 176 L C -1.531 175.332 176.870 -0.012 0.000 0.964 176 L CA -0.358 54.467 54.840 -0.025 0.000 0.839 176 L CB 1.465 43.514 42.059 -0.018 0.000 1.276 176 L HN 0.310 nan 8.230 nan 0.000 0.403 177 I N 5.717 126.281 120.570 -0.011 0.000 2.436 177 I HA 0.407 4.577 4.170 -0.000 0.000 0.289 177 I C -0.894 175.238 176.117 0.024 0.000 1.010 177 I CA -0.596 60.716 61.300 0.020 0.000 1.098 177 I CB 1.933 39.970 38.000 0.062 0.000 1.266 177 I HN 0.443 nan 8.210 nan 0.000 0.434 178 L N 6.846 128.089 121.223 0.033 0.000 2.277 178 L HA 0.392 4.732 4.340 -0.000 0.000 0.284 178 L C -0.834 176.075 176.870 0.065 0.000 1.028 178 L CA -0.725 54.139 54.840 0.040 0.000 0.835 178 L CB 0.977 43.053 42.059 0.029 0.000 1.215 178 L HN 0.343 nan 8.230 nan 0.000 0.425 179 L N 3.783 125.062 121.223 0.093 0.000 2.265 179 L HA 0.527 4.867 4.340 -0.000 0.000 0.288 179 L C 0.358 177.361 176.870 0.222 0.000 1.058 179 L CA 0.517 55.450 54.840 0.156 0.000 0.809 179 L CB 1.175 43.346 42.059 0.187 0.000 1.179 179 L HN 0.785 nan 8.230 nan 0.000 0.429 180 S N 1.254 117.083 115.700 0.214 0.000 2.672 180 S HA 0.355 4.825 4.470 -0.000 0.000 0.271 180 S C -0.825 173.789 174.600 0.023 0.000 1.171 180 S CA -0.932 57.427 58.200 0.264 0.000 0.817 180 S CB 1.020 64.310 63.200 0.150 0.000 1.150 180 S HN 0.393 nan 8.310 nan 0.000 0.478 181 D N 1.678 122.109 120.400 0.052 0.000 2.608 181 D HA 0.381 5.021 4.640 -0.000 0.000 0.224 181 D C 0.343 176.549 176.300 -0.157 0.000 1.123 181 D CA -0.104 53.760 54.000 -0.226 0.000 1.030 181 D CB -0.516 40.263 40.800 -0.035 0.000 1.093 181 D HN 0.707 nan 8.370 nan 0.000 0.497 182 V N 0.062 119.870 119.914 -0.176 0.000 2.975 182 V HA 0.811 4.931 4.120 -0.000 0.000 0.318 182 V C 0.266 176.304 176.094 -0.093 0.000 1.077 182 V CA -0.884 61.359 62.300 -0.094 0.000 1.000 182 V CB 1.611 33.401 31.823 -0.055 0.000 1.066 182 V HN 0.330 nan 8.190 nan 0.000 0.452 183 S N 0.996 116.666 115.700 -0.050 0.000 2.664 183 S HA 0.806 5.276 4.470 -0.000 0.000 0.304 183 S C 0.329 174.918 174.600 -0.019 0.000 1.099 183 S CA -0.199 57.984 58.200 -0.029 0.000 1.003 183 S CB 1.189 64.373 63.200 -0.027 0.000 1.092 183 S HN 1.728 nan 8.310 nan 0.000 0.525 184 G N 0.631 109.422 108.800 -0.016 0.000 2.441 184 G HA2 0.438 4.398 3.960 -0.000 0.000 0.243 184 G HA3 0.438 4.398 3.960 -0.000 0.000 0.243 184 G C -0.287 174.601 174.900 -0.020 0.000 1.281 184 G CA -0.589 44.498 45.100 -0.022 0.000 0.854 184 G HN 0.616 nan 8.290 nan 0.000 0.560 185 I N 2.309 122.868 120.570 -0.019 0.000 2.325 185 I HA 0.232 4.402 4.170 -0.000 0.000 0.291 185 I C 0.423 176.530 176.117 -0.017 0.000 1.019 185 I CA -0.248 61.042 61.300 -0.016 0.000 1.302 185 I CB 0.846 38.838 38.000 -0.013 0.000 1.401 185 I HN 0.202 nan 8.210 nan 0.000 0.485 186 L N 5.667 126.881 121.223 -0.016 0.000 2.322 186 L HA 0.354 4.694 4.340 -0.000 0.000 0.279 186 L C 0.270 177.132 176.870 -0.014 0.000 1.036 186 L CA -1.002 53.828 54.840 -0.017 0.000 0.807 186 L CB 1.412 43.460 42.059 -0.017 0.000 1.226 186 L HN 0.553 nan 8.230 nan 0.000 0.433 187 D N 1.133 121.525 120.400 -0.014 0.000 2.447 187 D HA 0.104 4.744 4.640 -0.000 0.000 0.265 187 D C 1.257 177.551 176.300 -0.011 0.000 1.250 187 D CA -0.336 53.658 54.000 -0.011 0.000 1.046 187 D CB 0.602 41.396 40.800 -0.011 0.000 1.095 187 D HN 0.554 nan 8.370 nan 0.000 0.555 188 G N -1.249 107.546 108.800 -0.009 0.000 2.535 188 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 188 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 188 G C 1.000 175.894 174.900 -0.009 0.000 1.122 188 G CA 0.211 45.306 45.100 -0.009 0.000 0.769 188 G HN 0.436 nan 8.290 nan 0.000 0.549 189 K N -0.167 120.227 120.400 -0.010 0.000 2.437 189 K HA 0.286 4.606 4.320 -0.000 0.000 0.205 189 K C 1.387 177.979 176.600 -0.013 0.000 1.026 189 K CA 0.256 56.536 56.287 -0.011 0.000 1.153 189 K CB 0.481 32.974 32.500 -0.011 0.000 0.863 189 K HN 0.222 nan 8.250 nan 0.000 0.502 190 G N 1.690 110.482 108.800 -0.014 0.000 2.153 190 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.252 190 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.252 190 G C -0.217 174.671 174.900 -0.020 0.000 0.994 190 G CA 0.151 45.241 45.100 -0.016 0.000 0.698 190 G HN 0.226 nan 8.290 nan 0.000 0.521 191 Q N -0.378 119.410 119.800 -0.019 0.000 2.274 191 Q HA 0.464 4.804 4.340 -0.000 0.000 0.260 191 Q C 0.487 176.473 176.000 -0.024 0.000 0.974 191 Q CA -0.946 54.843 55.803 -0.023 0.000 0.876 191 Q CB 1.434 30.160 28.738 -0.020 0.000 1.297 191 Q HN 0.515 nan 8.270 nan 0.000 0.446 192 R N 2.233 122.715 120.500 -0.029 0.000 2.522 192 R HA 0.131 4.471 4.340 -0.000 0.000 0.284 192 R C -0.312 175.974 176.300 -0.024 0.000 1.032 192 R CA -0.018 56.065 56.100 -0.030 0.000 1.049 192 R CB 0.152 30.428 30.300 -0.040 0.000 0.956 192 R HN 0.573 nan 8.270 nan 0.000 0.422 193 I N 5.562 126.120 120.570 -0.020 0.000 2.329 193 I HA 0.048 4.218 4.170 -0.000 0.000 0.295 193 I C 1.212 177.319 176.117 -0.016 0.000 1.109 193 I CA -0.034 61.257 61.300 -0.016 0.000 1.297 193 I CB 1.339 39.331 38.000 -0.013 0.000 1.433 193 I HN 0.811 nan 8.210 nan 0.000 0.509 194 A N 5.971 128.781 122.820 -0.017 0.000 1.968 194 A HA 0.034 4.354 4.320 -0.000 0.000 0.217 194 A C 0.719 178.296 177.584 -0.011 0.000 1.169 194 A CA 1.010 53.037 52.037 -0.017 0.000 0.638 194 A CB 0.019 19.009 19.000 -0.018 0.000 0.812 194 A HN 0.731 nan 8.150 nan 0.000 0.446 195 E N -0.829 119.365 120.200 -0.009 0.000 2.290 195 E HA 0.578 4.928 4.350 -0.000 0.000 0.274 195 E C -0.891 175.706 176.600 -0.005 0.000 0.889 195 E CA -0.465 55.932 56.400 -0.006 0.000 0.760 195 E CB 1.811 31.509 29.700 -0.004 0.000 1.206 195 E HN 0.524 nan 8.360 nan 0.000 0.419 196 M N -0.761 118.836 119.600 -0.004 0.000 2.520 196 M HA 0.499 4.979 4.480 -0.000 0.000 0.280 196 M C -0.449 175.850 176.300 -0.003 0.000 1.232 196 M CA -0.873 54.425 55.300 -0.004 0.000 0.892 196 M CB 1.995 34.592 32.600 -0.005 0.000 1.728 196 M HN 0.422 nan 8.290 nan 0.000 0.475 197 T N -0.064 114.489 114.554 -0.002 0.000 2.766 197 T HA 0.554 4.904 4.350 -0.000 0.000 0.295 197 T C 1.185 175.884 174.700 -0.002 0.000 1.024 197 T CA -0.025 62.074 62.100 -0.002 0.000 1.018 197 T CB 1.021 69.888 68.868 -0.002 0.000 1.002 197 T HN 0.874 nan 8.240 nan 0.000 0.532 198 A N 1.295 124.114 122.820 -0.002 0.000 1.877 198 A HA 0.146 4.466 4.320 -0.000 0.000 0.216 198 A C 2.711 180.294 177.584 -0.002 0.000 1.186 198 A CA 1.977 54.013 52.037 -0.002 0.000 0.620 198 A CB -1.632 17.367 19.000 -0.002 0.000 0.822 198 A HN 1.283 nan 8.150 nan 0.000 0.443 199 A N -0.228 122.591 122.820 -0.002 0.000 1.883 199 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 199 A C 2.089 179.672 177.584 -0.002 0.000 1.186 199 A CA 2.558 54.594 52.037 -0.002 0.000 0.624 199 A CB -0.451 18.547 19.000 -0.002 0.000 0.822 199 A HN 0.448 nan 8.150 nan 0.000 0.444 200 K N 0.194 120.593 120.400 -0.003 0.000 2.057 200 K HA 0.008 4.328 4.320 -0.000 0.000 0.207 200 K C 2.009 178.607 176.600 -0.003 0.000 1.049 200 K CA 1.731 58.017 56.287 -0.003 0.000 0.931 200 K CB -0.712 31.786 32.500 -0.003 0.000 0.714 200 K HN 0.336 nan 8.250 nan 0.000 0.440 201 A N 0.777 123.595 122.820 -0.003 0.000 1.902 201 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 201 A C 2.064 179.646 177.584 -0.003 0.000 1.181 201 A CA 1.903 53.938 52.037 -0.003 0.000 0.623 201 A CB -0.570 18.428 19.000 -0.003 0.000 0.818 201 A HN 0.512 nan 8.150 nan 0.000 0.443 202 E N -0.843 119.356 120.200 -0.002 0.000 2.051 202 E HA -0.259 4.091 4.350 -0.000 0.000 0.192 202 E C 2.314 178.913 176.600 -0.002 0.000 0.991 202 E CA 1.269 57.668 56.400 -0.002 0.000 0.799 202 E CB -0.219 29.480 29.700 -0.002 0.000 0.748 202 E HN 0.793 nan 8.360 nan 0.000 0.449 203 Q N 0.911 120.710 119.800 -0.002 0.000 2.096 203 Q HA -0.228 4.112 4.340 -0.000 0.000 0.208 203 Q C 2.247 178.245 176.000 -0.003 0.000 0.993 203 Q CA 1.448 57.249 55.803 -0.003 0.000 0.862 203 Q CB -0.152 28.584 28.738 -0.003 0.000 0.915 203 Q HN 0.309 nan 8.270 nan 0.000 0.416 204 L N 0.168 121.389 121.223 -0.003 0.000 2.201 204 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 204 L C 2.395 179.263 176.870 -0.004 0.000 1.105 204 L CA 0.626 55.463 54.840 -0.004 0.000 0.775 204 L CB -0.283 41.773 42.059 -0.005 0.000 0.913 204 L HN 0.339 nan 8.230 nan 0.000 0.440 205 I N -0.270 120.299 120.570 -0.003 0.000 2.233 205 I HA -0.236 3.934 4.170 -0.000 0.000 0.243 205 I C 2.380 178.496 176.117 -0.002 0.000 1.093 205 I CA 1.152 62.450 61.300 -0.002 0.000 1.380 205 I CB -0.196 37.803 38.000 -0.002 0.000 1.067 205 I HN 0.232 nan 8.210 nan 0.000 0.413 206 E N 0.470 120.669 120.200 -0.002 0.000 2.097 206 E HA -0.249 4.101 4.350 -0.000 0.000 0.196 206 E C 1.593 178.192 176.600 -0.002 0.000 1.000 206 E CA 1.001 57.400 56.400 -0.002 0.000 0.804 206 E CB -0.018 29.681 29.700 -0.002 0.000 0.740 206 E HN 0.434 nan 8.360 nan 0.000 0.454 207 Q N -0.708 119.091 119.800 -0.002 0.000 2.247 207 Q HA 0.104 4.444 4.340 -0.000 0.000 0.205 207 Q C 0.837 176.835 176.000 -0.003 0.000 0.896 207 Q CA 0.597 56.399 55.803 -0.003 0.000 0.950 207 Q CB 1.204 29.940 28.738 -0.003 0.000 1.054 207 Q HN 0.435 nan 8.270 nan 0.000 0.482 208 G N 1.244 110.042 108.800 -0.003 0.000 2.155 208 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.257 208 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.257 208 G C 0.750 175.648 174.900 -0.004 0.000 0.983 208 G CA 0.559 45.657 45.100 -0.003 0.000 0.676 208 G HN 0.391 nan 8.290 nan 0.000 0.528 209 I N 0.212 120.779 120.570 -0.004 0.000 2.406 209 I HA 0.238 4.408 4.170 -0.000 0.000 0.249 209 I C 1.630 177.744 176.117 -0.006 0.000 1.122 209 I CA 0.772 62.068 61.300 -0.006 0.000 1.431 209 I CB 0.008 38.005 38.000 -0.006 0.000 1.087 209 I HN 0.280 nan 8.210 nan 0.000 0.424 210 I N 1.421 121.987 120.570 -0.005 0.000 2.304 210 I HA 0.229 4.399 4.170 -0.000 0.000 0.291 210 I C 0.060 176.174 176.117 -0.004 0.000 1.018 210 I CA -0.239 61.058 61.300 -0.005 0.000 1.260 210 I CB 0.630 38.627 38.000 -0.005 0.000 1.390 210 I HN 0.178 nan 8.210 nan 0.000 0.475 211 T N 0.720 115.272 114.554 -0.005 0.000 2.864 211 T HA 0.518 4.868 4.350 -0.000 0.000 0.289 211 T C -0.345 174.353 174.700 -0.003 0.000 1.082 211 T CA -0.715 61.383 62.100 -0.003 0.000 1.009 211 T CB 2.339 71.204 68.868 -0.004 0.000 1.234 211 T HN 0.585 nan 8.240 nan 0.000 0.526 212 D N 0.393 120.792 120.400 -0.002 0.000 3.393 212 D HA -0.197 4.443 4.640 -0.000 0.000 0.178 212 D C 1.568 177.868 176.300 0.001 0.000 1.201 212 D CA 1.810 55.809 54.000 -0.000 0.000 1.086 212 D CB -1.481 39.318 40.800 -0.002 0.000 0.568 212 D HN 0.989 nan 8.370 nan 0.000 0.637 213 G N -0.666 108.134 108.800 0.001 0.000 2.509 213 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.218 213 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.218 213 G C 1.410 176.312 174.900 0.003 0.000 1.124 213 G CA 0.986 46.089 45.100 0.004 0.000 0.776 213 G HN 0.265 nan 8.290 nan 0.000 0.547 214 M N 0.205 119.804 119.600 -0.002 0.000 2.394 214 M HA 0.179 4.659 4.480 -0.000 0.000 0.264 214 M C 2.399 178.698 176.300 -0.000 0.000 1.073 214 M CA 0.438 55.736 55.300 -0.003 0.000 1.111 214 M CB -0.609 31.987 32.600 -0.007 0.000 1.401 214 M HN 0.256 nan 8.290 nan 0.000 0.448 215 I N -0.452 120.118 120.570 0.000 0.000 2.208 215 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 215 I C 2.268 178.387 176.117 0.003 0.000 1.097 215 I CA 0.990 62.290 61.300 0.001 0.000 1.363 215 I CB -0.452 37.549 38.000 0.001 0.000 1.051 215 I HN 0.012 nan 8.210 nan 0.000 0.413 216 V N 0.803 120.720 119.914 0.005 0.000 2.343 216 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 216 V C 2.363 178.462 176.094 0.008 0.000 1.051 216 V CA 1.819 64.123 62.300 0.008 0.000 1.036 216 V CB -0.766 31.063 31.823 0.011 0.000 0.654 216 V HN 0.401 nan 8.190 nan 0.000 0.451 217 K N -0.172 120.233 120.400 0.009 0.000 2.103 217 K HA -0.050 4.270 4.320 -0.000 0.000 0.204 217 K C 2.105 178.709 176.600 0.007 0.000 1.052 217 K CA 1.108 57.401 56.287 0.010 0.000 0.945 217 K CB -0.303 32.202 32.500 0.010 0.000 0.722 217 K HN 0.340 nan 8.250 nan 0.000 0.443 218 V N 2.061 121.977 119.914 0.003 0.000 2.427 218 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 218 V C 1.644 177.739 176.094 0.002 0.000 1.051 218 V CA 1.709 64.010 62.300 0.002 0.000 1.048 218 V CB -0.673 31.150 31.823 -0.001 0.000 0.666 218 V HN 0.360 nan 8.190 nan 0.000 0.456 219 N N 0.271 118.972 118.700 0.002 0.000 2.166 219 N HA -0.156 4.584 4.740 -0.000 0.000 0.186 219 N C 1.936 177.447 175.510 0.003 0.000 1.019 219 N CA 1.185 54.236 53.050 0.002 0.000 0.856 219 N CB -0.264 38.224 38.487 0.002 0.000 0.993 219 N HN 0.494 nan 8.380 nan 0.000 0.426 220 A N 1.141 123.963 122.820 0.005 0.000 1.877 220 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 220 A C 2.311 179.897 177.584 0.004 0.000 1.186 220 A CA 1.724 53.764 52.037 0.005 0.000 0.620 220 A CB -0.869 18.137 19.000 0.009 0.000 0.822 220 A HN 0.347 nan 8.150 nan 0.000 0.443 221 A N -0.522 122.301 122.820 0.004 0.000 1.930 221 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 221 A C 2.214 179.798 177.584 0.001 0.000 1.175 221 A CA 1.418 53.457 52.037 0.003 0.000 0.627 221 A CB -0.589 18.414 19.000 0.004 0.000 0.815 221 A HN 0.602 nan 8.150 nan 0.000 0.443 222 L N -0.464 120.759 121.223 0.001 0.000 1.994 222 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 222 L C 1.886 178.755 176.870 -0.001 0.000 1.071 222 L CA 2.183 57.022 54.840 -0.000 0.000 0.745 222 L CB -0.446 41.613 42.059 -0.001 0.000 0.892 222 L HN 0.305 nan 8.230 nan 0.000 0.431 223 D N 0.215 120.614 120.400 -0.001 0.000 2.144 223 D HA -0.177 4.463 4.640 -0.000 0.000 0.199 223 D C 2.181 178.479 176.300 -0.004 0.000 0.984 223 D CA 1.442 55.441 54.000 -0.002 0.000 0.834 223 D CB -0.148 40.651 40.800 -0.002 0.000 0.955 223 D HN 0.529 nan 8.370 nan 0.000 0.465 224 A N 1.123 123.941 122.820 -0.003 0.000 1.877 224 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 224 A C 2.344 179.926 177.584 -0.004 0.000 1.186 224 A CA 2.324 54.358 52.037 -0.004 0.000 0.620 224 A CB -0.839 18.159 19.000 -0.004 0.000 0.822 224 A HN 0.234 nan 8.150 nan 0.000 0.443 225 A N -0.343 122.476 122.820 -0.003 0.000 1.908 225 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 225 A C 2.259 179.842 177.584 -0.003 0.000 1.181 225 A CA 1.688 53.724 52.037 -0.002 0.000 0.627 225 A CB -0.481 18.518 19.000 -0.001 0.000 0.818 225 A HN 0.550 nan 8.150 nan 0.000 0.445 226 R N -1.105 119.393 120.500 -0.003 0.000 2.073 226 R HA -0.087 4.253 4.340 -0.000 0.000 0.234 226 R C 2.346 178.643 176.300 -0.004 0.000 1.134 226 R CA 1.860 57.958 56.100 -0.003 0.000 0.952 226 R CB -0.739 29.559 30.300 -0.003 0.000 0.850 226 R HN 0.535 nan 8.270 nan 0.000 0.433 227 T N 1.328 115.879 114.554 -0.005 0.000 2.684 227 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 227 T C 1.783 176.479 174.700 -0.007 0.000 1.036 227 T CA 1.162 63.258 62.100 -0.007 0.000 1.148 227 T CB -0.069 68.794 68.868 -0.008 0.000 0.863 227 T HN 0.137 nan 8.240 nan 0.000 0.436 228 L N -0.158 121.061 121.223 -0.006 0.000 2.307 228 L HA 0.244 4.584 4.340 -0.000 0.000 0.211 228 L C 2.129 178.996 176.870 -0.004 0.000 1.099 228 L CA 0.599 55.435 54.840 -0.006 0.000 0.816 228 L CB -0.460 41.595 42.059 -0.007 0.000 0.952 228 L HN 0.508 nan 8.230 nan 0.000 0.455 229 G N 0.901 109.699 108.800 -0.003 0.000 2.153 229 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.252 229 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.252 229 G C 0.246 175.146 174.900 -0.001 0.000 0.994 229 G CA 0.228 45.327 45.100 -0.002 0.000 0.698 229 G HN 0.373 nan 8.290 nan 0.000 0.521 230 R N -0.186 120.313 120.500 -0.001 0.000 2.854 230 R HA 0.563 4.903 4.340 -0.000 0.000 0.271 230 R C -2.764 173.536 176.300 0.001 0.000 0.994 230 R CA -2.194 53.906 56.100 0.001 0.000 0.945 230 R CB 1.614 31.914 30.300 0.000 0.000 1.194 230 R HN 0.020 nan 8.270 nan 0.000 0.476 231 P HA 0.067 nan 4.420 nan 0.000 0.269 231 P C -0.866 176.435 177.300 0.002 0.000 1.209 231 P CA -0.233 62.868 63.100 0.002 0.000 0.776 231 P CB 0.624 32.327 31.700 0.004 0.000 0.876 232 V N 2.971 122.886 119.914 0.002 0.000 2.487 232 V HA 0.250 4.370 4.120 -0.000 0.000 0.298 232 V C -0.228 175.869 176.094 0.005 0.000 1.028 232 V CA -0.430 61.872 62.300 0.002 0.000 0.860 232 V CB 1.692 33.515 31.823 0.001 0.000 0.991 232 V HN 0.449 nan 8.190 nan 0.000 0.427 233 D N 4.009 124.414 120.400 0.009 0.000 2.210 233 D HA 0.572 5.212 4.640 -0.000 0.000 0.249 233 D C -0.387 175.922 176.300 0.015 0.000 1.078 233 D CA -0.096 53.910 54.000 0.011 0.000 0.875 233 D CB 1.641 42.451 40.800 0.016 0.000 1.175 233 D HN 0.389 nan 8.370 nan 0.000 0.440 234 I N 1.976 122.553 120.570 0.011 0.000 2.392 234 I HA 0.669 4.839 4.170 -0.000 0.000 0.295 234 I C -0.039 176.083 176.117 0.008 0.000 0.985 234 I CA -0.398 60.910 61.300 0.013 0.000 1.221 234 I CB 1.410 39.413 38.000 0.006 0.000 1.366 234 I HN 0.406 nan 8.210 nan 0.000 0.467 235 A N 3.890 126.717 122.820 0.013 0.000 2.612 235 A HA 0.638 4.958 4.320 -0.000 0.000 0.293 235 A C -0.958 176.611 177.584 -0.024 0.000 1.075 235 A CA -0.550 51.486 52.037 -0.000 0.000 0.680 235 A CB 1.803 20.804 19.000 0.001 0.000 1.279 235 A HN 0.529 nan 8.150 nan 0.000 0.411 236 S N 1.038 116.689 115.700 -0.082 0.000 2.525 236 S HA 0.454 4.924 4.470 -0.000 0.000 0.278 236 S C 0.879 175.325 174.600 -0.255 0.000 1.234 236 S CA -0.123 57.902 58.200 -0.292 0.000 1.058 236 S CB 0.252 63.166 63.200 -0.476 0.000 0.983 236 S HN 1.140 nan 8.310 nan 0.000 0.495 237 W N 4.903 126.129 121.300 -0.123 0.000 2.595 237 W HA 0.048 4.708 4.660 -0.000 0.000 0.257 237 W C 1.148 177.563 176.519 -0.174 0.000 1.267 237 W CA -0.176 57.097 57.345 -0.120 0.000 1.300 237 W CB -0.681 28.723 29.460 -0.093 0.000 1.120 237 W HN 0.700 nan 8.180 nan 0.000 0.618 238 R N 0.356 120.449 120.500 -0.677 0.000 2.189 238 R HA -0.090 4.250 4.340 -0.000 0.000 0.223 238 R C 0.247 176.309 176.300 -0.397 0.000 1.092 238 R CA 0.905 56.649 56.100 -0.593 0.000 0.989 238 R CB -0.428 29.305 30.300 -0.946 0.000 0.876 238 R HN 0.219 nan 8.270 nan 0.000 0.457 239 H N -0.369 118.632 119.070 -0.115 0.000 2.565 239 H HA 0.275 4.831 4.556 -0.000 0.000 0.231 239 H C 0.614 175.905 175.328 -0.062 0.000 1.692 239 H CA -0.359 55.639 56.048 -0.082 0.000 1.269 239 H CB 0.763 30.463 29.762 -0.103 0.000 1.615 239 H HN 0.150 nan 8.280 nan 0.000 0.554 240 A N 2.233 125.082 122.820 0.048 0.000 2.066 240 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 240 A C 2.243 179.823 177.584 -0.007 0.000 1.157 240 A CA 0.794 52.842 52.037 0.018 0.000 0.670 240 A CB 0.030 19.055 19.000 0.042 0.000 0.804 240 A HN 0.564 nan 8.150 nan 0.000 0.453 241 E N 0.674 120.882 120.200 0.014 0.000 2.204 241 E HA -0.262 4.088 4.350 -0.000 0.000 0.195 241 E C 1.359 177.938 176.600 -0.036 0.000 0.990 241 E CA 1.595 57.995 56.400 -0.001 0.000 0.821 241 E CB -0.545 29.161 29.700 0.011 0.000 0.750 241 E HN 0.771 nan 8.360 nan 0.000 0.477 242 Q N 0.103 119.872 119.800 -0.052 0.000 2.425 242 Q HA 0.225 4.565 4.340 -0.000 0.000 0.204 242 Q C 2.329 178.208 176.000 -0.202 0.000 0.933 242 Q CA -0.049 55.697 55.803 -0.094 0.000 0.939 242 Q CB 0.204 28.898 28.738 -0.073 0.000 1.044 242 Q HN 0.264 nan 8.270 nan 0.000 0.513 243 L N 0.774 121.826 121.223 -0.285 0.000 2.017 243 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 243 L C -0.732 175.574 176.870 -0.940 0.000 1.073 243 L CA 1.280 55.712 54.840 -0.681 0.000 0.745 243 L CB -1.289 40.402 42.059 -0.613 0.000 0.894 243 L HN 0.151 nan 8.230 nan 0.000 0.432 244 P HA -0.162 nan 4.420 nan 0.000 0.216 244 P C 1.438 178.710 177.300 -0.046 0.000 1.150 244 P CA 1.705 64.738 63.100 -0.111 0.000 0.837 244 P CB -0.006 31.737 31.700 0.071 0.000 0.786 245 A N -0.498 122.272 122.820 -0.084 0.000 1.902 245 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 245 A C 2.156 179.700 177.584 -0.067 0.000 1.181 245 A CA 1.561 53.578 52.037 -0.032 0.000 0.623 245 A CB -1.719 17.257 19.000 -0.040 0.000 0.818 245 A HN 0.164 nan 8.150 nan 0.000 0.443 246 L N -0.742 120.365 121.223 -0.195 0.000 2.012 246 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 246 L C 2.287 179.119 176.870 -0.064 0.000 1.073 246 L CA 1.997 56.732 54.840 -0.174 0.000 0.748 246 L CB -0.678 41.209 42.059 -0.286 0.000 0.891 246 L HN 0.476 nan 8.230 nan 0.000 0.431 247 F N -0.912 118.944 119.950 -0.157 0.000 2.234 247 F HA -0.172 4.355 4.527 -0.000 0.000 0.299 247 F C 1.991 177.653 175.800 -0.231 0.000 1.087 247 F CA 0.711 58.483 58.000 -0.379 0.000 1.340 247 F CB -0.453 38.079 39.000 -0.780 0.000 1.031 247 F HN 0.266 nan 8.300 nan 0.000 0.500 248 N N 0.077 118.878 118.700 0.167 0.000 2.515 248 N HA 0.053 4.793 4.740 -0.000 0.000 0.191 248 N C 1.076 176.674 175.510 0.146 0.000 1.182 248 N CA 0.951 54.140 53.050 0.231 0.000 0.879 248 N CB 0.038 38.687 38.487 0.270 0.000 0.984 248 N HN 0.291 nan 8.380 nan 0.000 0.453 249 G N -0.590 108.261 108.800 0.085 0.000 2.144 249 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 249 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 249 G C -0.147 174.775 174.900 0.037 0.000 0.988 249 G CA 0.018 45.154 45.100 0.060 0.000 0.659 249 G HN 0.282 nan 8.290 nan 0.000 0.522 250 M N 2.156 121.770 119.600 0.024 0.000 2.146 250 M HA 0.457 4.937 4.480 -0.000 0.000 0.357 250 M C -1.881 174.413 176.300 -0.010 0.000 1.261 250 M CA -2.257 53.046 55.300 0.005 0.000 1.106 250 M CB 1.186 33.783 32.600 -0.005 0.000 1.612 250 M HN -0.040 nan 8.290 nan 0.000 0.470 251 P HA 0.063 nan 4.420 nan 0.000 0.244 251 P C -0.112 177.173 177.300 -0.025 0.000 1.769 251 P CA 0.019 63.111 63.100 -0.013 0.000 1.102 251 P CB 0.162 31.857 31.700 -0.008 0.000 1.937 252 M N 0.293 119.871 119.600 -0.036 0.000 2.558 252 M HA 0.124 4.603 4.480 -0.000 0.000 0.255 252 M C 1.391 177.666 176.300 -0.041 0.000 1.113 252 M CA 0.490 55.761 55.300 -0.049 0.000 1.097 252 M CB -0.970 31.589 32.600 -0.068 0.000 1.426 252 M HN 0.195 nan 8.290 nan 0.000 0.488 253 G N -0.312 108.472 108.800 -0.026 0.000 3.110 253 G HA2 0.301 4.261 3.960 -0.000 0.000 0.207 253 G HA3 0.301 4.261 3.960 -0.000 0.000 0.207 253 G C -0.726 174.164 174.900 -0.017 0.000 1.841 253 G CA -0.080 45.010 45.100 -0.017 0.000 0.751 253 G HN 0.269 nan 8.290 nan 0.000 0.771 254 T N 0.607 115.155 114.554 -0.010 0.000 2.847 254 T HA 0.521 4.871 4.350 -0.000 0.000 0.291 254 T C -0.585 174.112 174.700 -0.004 0.000 0.998 254 T CA -0.445 61.650 62.100 -0.009 0.000 0.967 254 T CB 2.024 70.887 68.868 -0.008 0.000 0.954 254 T HN 0.409 nan 8.240 nan 0.000 0.441 255 R N 3.859 124.356 120.500 -0.004 0.000 2.229 255 R HA 0.439 4.779 4.340 -0.000 0.000 0.328 255 R C -0.578 175.721 176.300 -0.001 0.000 1.009 255 R CA -0.684 55.415 56.100 -0.001 0.000 0.864 255 R CB 0.347 30.646 30.300 -0.001 0.000 1.085 255 R HN 0.445 nan 8.270 nan 0.000 0.453 256 I N 6.986 127.556 120.570 -0.000 0.000 2.304 256 I HA 0.178 4.348 4.170 -0.000 0.000 0.291 256 I C 0.355 176.472 176.117 -0.000 0.000 1.018 256 I CA -0.515 60.785 61.300 -0.001 0.000 1.260 256 I CB 0.897 38.897 38.000 -0.000 0.000 1.390 256 I HN 0.607 nan 8.210 nan 0.000 0.475 257 L N 4.774 125.997 121.223 -0.000 0.000 2.439 257 L HA 0.514 4.854 4.340 -0.000 0.000 0.261 257 L C 1.092 177.962 176.870 -0.000 0.000 1.153 257 L CA -0.463 54.378 54.840 0.000 0.000 0.808 257 L CB 0.732 42.792 42.059 0.000 0.000 1.126 257 L HN 0.680 nan 8.230 nan 0.000 0.460 258 A N 0.000 122.820 122.820 0.000 0.000 2.254 258 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 258 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 258 A CB 0.000 19.000 19.000 0.000 0.000 0.831 258 A HN 0.000 nan 8.150 nan 0.000 0.486