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 3jsx_1_B DATA FIRST_RESID 2 DATA SEQUENCE GRRALIVLAH SERTSFNYAM KEAAAAALKK KGWEVVESDL YAMNFNPIIS DATA SEQUENCE RKDITGKLKD PANFQYPAES VLAYKEGHLS PDIVAEQKKL EAADLVIFQF DATA SEQUENCE PLQWFGVPAI LKGWFERVFI GEFAYTYAAM YDKGPFRSKK AVLSITTGGS DATA SEQUENCE GSMYSLQGIH GDMNVILWPI QSGILHFCGF QVLEPQLTYS IGHTPADARI DATA SEQUENCE QILEGWKKRL ENIWDETPLY FAPSSLFDLN FQAGFLMKKE VQDEEKNKKF DATA SEQUENCE GLSVGHHLGK SIPTDNQIKA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 2 G C 0.000 174.659 174.900 -0.401 0.000 0.946 2 G CA 0.000 44.914 45.100 -0.309 0.000 0.502 3 R N -0.501 119.617 120.500 -0.637 0.000 2.787 3 R HA 0.660 5.000 4.340 0.001 0.000 0.271 3 R C -0.367 175.768 176.300 -0.275 0.000 0.993 3 R CA -0.891 54.797 56.100 -0.687 0.000 0.993 3 R CB 2.075 31.579 30.300 -1.327 0.000 1.155 3 R HN 0.491 nan 8.270 nan 0.000 0.486 4 R N 0.494 120.982 120.500 -0.019 0.000 2.445 4 R HA 0.562 4.902 4.340 0.001 0.000 0.308 4 R C -0.930 175.557 176.300 0.312 0.000 0.961 4 R CA -0.655 55.550 56.100 0.176 0.000 0.862 4 R CB 2.062 32.398 30.300 0.059 0.000 1.144 4 R HN 0.543 nan 8.270 nan 0.000 0.447 5 A N 2.728 125.691 122.820 0.239 0.000 2.330 5 A HA 0.713 5.033 4.320 0.001 0.000 0.329 5 A C -1.356 176.211 177.584 -0.028 0.000 1.135 5 A CA -0.699 51.350 52.037 0.020 0.000 0.817 5 A CB 1.357 20.217 19.000 -0.233 0.000 1.269 5 A HN 0.565 nan 8.150 nan 0.000 0.469 6 L N 1.591 122.765 121.223 -0.082 0.000 2.409 6 L HA 0.705 5.045 4.340 0.001 0.000 0.272 6 L C -1.492 175.251 176.870 -0.212 0.000 0.980 6 L CA -0.122 54.654 54.840 -0.107 0.000 0.826 6 L CB 1.277 43.304 42.059 -0.053 0.000 1.268 6 L HN 0.556 nan 8.230 nan 0.000 0.407 7 I N 6.079 126.520 120.570 -0.215 0.000 2.359 7 I HA 0.353 4.523 4.170 0.001 0.000 0.284 7 I C -0.581 175.350 176.117 -0.311 0.000 1.018 7 I CA -0.856 60.288 61.300 -0.261 0.000 1.173 7 I CB 1.672 39.552 38.000 -0.200 0.000 1.326 7 I HN 0.314 nan 8.210 nan 0.000 0.462 8 V N 7.351 126.986 119.914 -0.464 0.000 2.406 8 V HA 0.281 4.402 4.120 0.001 0.000 0.272 8 V C -0.081 175.827 176.094 -0.311 0.000 1.043 8 V CA -0.429 61.551 62.300 -0.533 0.000 0.915 8 V CB 1.405 32.685 31.823 -0.904 0.000 0.988 8 V HN 0.445 nan 8.190 nan 0.000 0.466 9 L N 5.047 126.132 121.223 -0.230 0.000 2.346 9 L HA 0.918 5.258 4.340 0.001 0.000 0.274 9 L C 0.112 176.975 176.870 -0.011 0.000 1.007 9 L CA -0.158 54.635 54.840 -0.079 0.000 0.818 9 L CB 1.921 43.936 42.059 -0.074 0.000 1.284 9 L HN 0.632 nan 8.230 nan 0.000 0.424 10 A N 3.936 126.825 122.820 0.114 0.000 3.317 10 A HA 0.496 4.816 4.320 0.001 0.000 0.307 10 A C -1.121 176.647 177.584 0.308 0.000 1.003 10 A CA -0.348 51.800 52.037 0.185 0.000 0.882 10 A CB -0.458 18.575 19.000 0.056 0.000 1.136 10 A HN 0.772 nan 8.150 nan 0.000 0.488 11 H N 0.426 119.615 119.070 0.197 0.000 2.894 11 H HA 0.352 4.908 4.556 0.001 0.000 0.367 11 H C 0.815 176.022 175.328 -0.202 0.000 1.144 11 H CA 0.344 56.403 56.048 0.018 0.000 1.180 11 H CB 2.583 32.363 29.762 0.030 0.000 1.758 11 H HN 0.410 nan 8.280 nan 0.000 0.541 12 S N 2.454 117.774 115.700 -0.633 0.000 2.436 12 S HA 0.021 4.491 4.470 0.001 0.000 0.228 12 S C 0.244 174.772 174.600 -0.121 0.000 1.014 12 S CA 0.160 57.916 58.200 -0.741 0.000 0.950 12 S CB 0.290 62.813 63.200 -1.128 0.000 0.784 12 S HN 0.464 nan 8.310 nan 0.000 0.504 13 E N 1.701 121.997 120.200 0.160 0.000 2.200 13 E HA 0.336 4.687 4.350 0.001 0.000 0.283 13 E C 0.502 177.025 176.600 -0.127 0.000 1.015 13 E CA -0.285 56.127 56.400 0.020 0.000 0.819 13 E CB 1.040 30.781 29.700 0.068 0.000 1.081 13 E HN 0.409 nan 8.360 nan 0.000 0.397 14 R N 0.456 120.768 120.500 -0.313 0.000 2.189 14 R HA -0.074 4.267 4.340 0.001 0.000 0.223 14 R C 1.680 177.655 176.300 -0.541 0.000 1.092 14 R CA 1.458 57.073 56.100 -0.807 0.000 0.989 14 R CB -0.335 29.510 30.300 -0.759 0.000 0.876 14 R HN 0.488 nan 8.270 nan 0.000 0.457 15 T N -1.565 112.825 114.554 -0.274 0.000 3.148 15 T HA 0.031 4.381 4.350 0.001 0.000 0.253 15 T C 0.908 175.532 174.700 -0.128 0.000 1.134 15 T CA 0.037 62.038 62.100 -0.166 0.000 1.051 15 T CB -0.079 68.726 68.868 -0.105 0.000 0.959 15 T HN 0.175 nan 8.240 nan 0.000 0.525 16 S N 0.139 115.720 115.700 -0.200 0.000 2.632 16 S HA 0.458 4.928 4.470 0.001 0.000 0.271 16 S C 0.635 175.160 174.600 -0.125 0.000 1.260 16 S CA -0.913 57.132 58.200 -0.258 0.000 1.010 16 S CB 0.612 63.283 63.200 -0.882 0.000 0.965 16 S HN 0.104 nan 8.310 nan 0.000 0.534 17 F N 1.900 121.737 119.950 -0.189 0.000 2.161 17 F HA -0.119 4.408 4.527 0.000 0.000 0.300 17 F C 2.212 177.931 175.800 -0.135 0.000 1.089 17 F CA 1.762 59.684 58.000 -0.129 0.000 1.282 17 F CB -0.519 38.409 39.000 -0.120 0.000 1.010 17 F HN 0.657 nan 8.300 nan 0.000 0.485 18 N N -0.625 118.003 118.700 -0.121 0.000 2.069 18 N HA -0.292 4.448 4.740 0.001 0.000 0.191 18 N C 1.931 177.347 175.510 -0.156 0.000 1.031 18 N CA 1.853 54.812 53.050 -0.152 0.000 0.852 18 N CB -0.821 37.628 38.487 -0.063 0.000 1.018 18 N HN 0.439 nan 8.380 nan 0.000 0.423 19 Y N 1.733 121.875 120.300 -0.264 0.000 2.145 19 Y HA -0.209 4.342 4.550 0.001 0.000 0.286 19 Y C 2.440 178.223 175.900 -0.194 0.000 1.145 19 Y CA 1.808 59.797 58.100 -0.184 0.000 1.148 19 Y CB -0.366 37.993 38.460 -0.168 0.000 0.981 19 Y HN 0.079 nan 8.280 nan 0.000 0.507 20 A N 0.623 123.427 122.820 -0.027 0.000 1.884 20 A HA -0.293 4.027 4.320 0.001 0.000 0.219 20 A C 2.261 179.677 177.584 -0.280 0.000 1.197 20 A CA 2.301 54.236 52.037 -0.170 0.000 0.637 20 A CB -0.844 17.959 19.000 -0.329 0.000 0.827 20 A HN 0.547 nan 8.150 nan 0.000 0.450 21 M N -0.675 118.674 119.600 -0.418 0.000 2.080 21 M HA -0.155 4.326 4.480 0.001 0.000 0.260 21 M C 2.241 178.530 176.300 -0.018 0.000 1.068 21 M CA 1.899 57.042 55.300 -0.261 0.000 1.109 21 M CB -0.926 31.437 32.600 -0.395 0.000 1.342 21 M HN 0.485 nan 8.290 nan 0.000 0.405 22 K N 0.708 121.026 120.400 -0.137 0.000 2.063 22 K HA -0.187 4.133 4.320 0.001 0.000 0.208 22 K C 1.659 178.140 176.600 -0.199 0.000 1.048 22 K CA 1.412 57.602 56.287 -0.160 0.000 0.928 22 K CB -0.128 32.196 32.500 -0.293 0.000 0.713 22 K HN 0.274 nan 8.250 nan 0.000 0.442 23 E N 0.542 120.589 120.200 -0.255 0.000 2.038 23 E HA -0.170 4.181 4.350 0.001 0.000 0.195 23 E C 2.033 178.559 176.600 -0.123 0.000 1.000 23 E CA 1.313 57.602 56.400 -0.184 0.000 0.803 23 E CB -0.464 29.167 29.700 -0.116 0.000 0.750 23 E HN 0.411 nan 8.360 nan 0.000 0.448 24 A N 1.675 124.440 122.820 -0.091 0.000 1.883 24 A HA -0.171 4.149 4.320 0.001 0.000 0.217 24 A C 2.461 179.936 177.584 -0.182 0.000 1.186 24 A CA 2.562 54.547 52.037 -0.086 0.000 0.624 24 A CB -0.765 18.231 19.000 -0.007 0.000 0.822 24 A HN 0.289 nan 8.150 nan 0.000 0.444 25 A N -0.149 122.542 122.820 -0.215 0.000 1.865 25 A HA 0.095 4.416 4.320 0.001 0.000 0.217 25 A C 2.578 179.978 177.584 -0.306 0.000 1.191 25 A CA 2.569 54.371 52.037 -0.391 0.000 0.623 25 A CB -1.267 17.575 19.000 -0.264 0.000 0.826 25 A HN 1.186 nan 8.150 nan 0.000 0.444 26 A N -0.199 122.493 122.820 -0.215 0.000 1.865 26 A HA 0.079 4.399 4.320 0.001 0.000 0.217 26 A C 2.562 180.059 177.584 -0.144 0.000 1.191 26 A CA 2.666 54.598 52.037 -0.176 0.000 0.623 26 A CB -1.280 17.632 19.000 -0.147 0.000 0.826 26 A HN 1.187 nan 8.150 nan 0.000 0.444 27 A N -0.120 122.623 122.820 -0.129 0.000 1.849 27 A HA 0.048 4.369 4.320 0.001 0.000 0.217 27 A C 2.598 180.120 177.584 -0.103 0.000 1.202 27 A CA 2.891 54.871 52.037 -0.096 0.000 0.629 27 A CB -1.397 17.555 19.000 -0.080 0.000 0.834 27 A HN 1.289 nan 8.150 nan 0.000 0.447 28 A N -1.270 121.462 122.820 -0.147 0.000 1.917 28 A HA -0.093 4.227 4.320 0.001 0.000 0.219 28 A C 2.115 179.619 177.584 -0.133 0.000 1.182 28 A CA 1.937 53.886 52.037 -0.147 0.000 0.633 28 A CB -0.601 18.269 19.000 -0.217 0.000 0.819 28 A HN 0.514 nan 8.150 nan 0.000 0.448 29 L N -0.425 120.672 121.223 -0.210 0.000 2.141 29 L HA -0.072 4.268 4.340 0.001 0.000 0.209 29 L C 2.261 179.153 176.870 0.037 0.000 1.094 29 L CA 1.839 56.532 54.840 -0.244 0.000 0.763 29 L CB -0.456 41.304 42.059 -0.498 0.000 0.908 29 L HN 0.346 nan 8.230 nan 0.000 0.437 30 K N -0.796 119.603 120.400 -0.001 0.000 2.103 30 K HA -0.175 4.146 4.320 0.001 0.000 0.204 30 K C 1.967 178.598 176.600 0.052 0.000 1.052 30 K CA 0.956 57.271 56.287 0.046 0.000 0.945 30 K CB -0.080 32.420 32.500 -0.001 0.000 0.722 30 K HN 0.143 nan 8.250 nan 0.000 0.443 31 K N 0.773 121.188 120.400 0.025 0.000 2.515 31 K HA -0.071 4.250 4.320 0.001 0.000 0.196 31 K C 1.302 177.927 176.600 0.042 0.000 1.038 31 K CA 0.767 57.065 56.287 0.019 0.000 0.967 31 K CB 0.326 32.825 32.500 -0.003 0.000 0.780 31 K HN -0.098 nan 8.250 nan 0.000 0.483 32 K N -1.496 118.966 120.400 0.103 0.000 2.334 32 K HA 0.118 4.439 4.320 0.001 0.000 0.195 32 K C 1.119 177.743 176.600 0.041 0.000 1.045 32 K CA 0.976 57.334 56.287 0.118 0.000 1.004 32 K CB 1.332 33.990 32.500 0.263 0.000 0.837 32 K HN 0.305 nan 8.250 nan 0.000 0.510 33 G N 0.221 109.055 108.800 0.057 0.000 2.273 33 G HA2 -0.153 3.807 3.960 0.001 0.000 0.162 33 G HA3 -0.153 3.807 3.960 0.001 0.000 0.162 33 G C -0.500 174.365 174.900 -0.058 0.000 1.006 33 G CA -0.609 44.464 45.100 -0.045 0.000 0.704 33 G HN 0.076 nan 8.290 nan 0.000 0.487 34 W N 1.784 123.030 121.300 -0.089 0.000 2.170 34 W HA 0.531 5.191 4.660 0.000 0.000 0.342 34 W C 0.781 177.248 176.519 -0.086 0.000 1.294 34 W CA 0.102 57.386 57.345 -0.102 0.000 1.246 34 W CB 0.438 29.833 29.460 -0.109 0.000 1.156 34 W HN 0.095 nan 8.180 nan 0.000 0.572 35 E N 1.383 121.678 120.200 0.160 0.000 2.115 35 E HA 0.293 4.643 4.350 0.001 0.000 0.282 35 E C -0.965 175.692 176.600 0.094 0.000 0.987 35 E CA -0.572 55.879 56.400 0.085 0.000 0.797 35 E CB 1.122 30.842 29.700 0.034 0.000 1.086 35 E HN 0.068 nan 8.360 nan 0.000 0.397 36 V N 4.421 124.362 119.914 0.045 0.000 2.394 36 V HA 0.295 4.416 4.120 0.001 0.000 0.282 36 V C 0.015 176.099 176.094 -0.018 0.000 1.031 36 V CA -0.651 61.647 62.300 -0.004 0.000 0.881 36 V CB 1.503 33.299 31.823 -0.046 0.000 0.982 36 V HN 0.392 nan 8.190 nan 0.000 0.451 37 V N 4.569 124.467 119.914 -0.027 0.000 2.864 37 V HA 0.579 4.699 4.120 0.001 0.000 0.314 37 V C -0.252 175.806 176.094 -0.060 0.000 1.073 37 V CA -0.694 61.591 62.300 -0.026 0.000 0.956 37 V CB 2.305 34.129 31.823 0.003 0.000 1.023 37 V HN 0.941 nan 8.190 nan 0.000 0.435 38 E N 1.104 121.270 120.200 -0.057 0.000 2.336 38 E HA 0.670 5.020 4.350 0.001 0.000 0.267 38 E C -1.376 175.174 176.600 -0.084 0.000 0.906 38 E CA -0.730 55.614 56.400 -0.094 0.000 0.781 38 E CB 2.280 31.923 29.700 -0.094 0.000 1.261 38 E HN 0.534 nan 8.360 nan 0.000 0.436 39 S N 1.573 117.184 115.700 -0.148 0.000 2.652 39 S HA 0.086 4.556 4.470 0.001 0.000 0.252 39 S C -1.129 173.366 174.600 -0.175 0.000 1.219 39 S CA -0.707 57.400 58.200 -0.154 0.000 1.151 39 S CB 0.541 63.591 63.200 -0.249 0.000 1.080 39 S HN 0.446 nan 8.310 nan 0.000 0.481 40 D N 3.851 124.208 120.400 -0.071 0.000 2.517 40 D HA 0.191 4.832 4.640 0.001 0.000 0.220 40 D C 1.246 177.569 176.300 0.038 0.000 1.158 40 D CA -0.325 53.669 54.000 -0.010 0.000 0.992 40 D CB 0.079 40.908 40.800 0.049 0.000 1.058 40 D HN 0.424 nan 8.370 nan 0.000 0.516 41 L N 2.472 123.676 121.223 -0.032 0.000 1.997 41 L HA -0.295 4.045 4.340 0.001 0.000 0.216 41 L C 1.776 178.698 176.870 0.086 0.000 1.074 41 L CA 1.392 56.214 54.840 -0.031 0.000 0.763 41 L CB -0.576 41.380 42.059 -0.171 0.000 0.890 41 L HN 0.433 nan 8.230 nan 0.000 0.434 42 Y N -0.370 119.963 120.300 0.054 0.000 2.181 42 Y HA -0.261 4.290 4.550 0.001 0.000 0.288 42 Y C 2.597 178.543 175.900 0.077 0.000 1.146 42 Y CA 1.470 59.613 58.100 0.072 0.000 1.164 42 Y CB -0.452 38.047 38.460 0.066 0.000 0.982 42 Y HN 0.155 nan 8.280 nan 0.000 0.515 43 A N -0.414 122.550 122.820 0.240 0.000 1.930 43 A HA -0.192 4.128 4.320 0.001 0.000 0.217 43 A C 2.074 179.736 177.584 0.130 0.000 1.175 43 A CA 1.661 53.796 52.037 0.164 0.000 0.627 43 A CB -0.735 18.352 19.000 0.144 0.000 0.815 43 A HN 0.467 nan 8.150 nan 0.000 0.443 44 M N -1.011 118.667 119.600 0.131 0.000 2.686 44 M HA 0.005 4.485 4.480 0.001 0.000 0.246 44 M C 0.201 176.580 176.300 0.131 0.000 1.096 44 M CA 0.361 55.740 55.300 0.132 0.000 1.076 44 M CB -0.532 32.167 32.600 0.166 0.000 1.504 44 M HN 0.474 nan 8.290 nan 0.000 0.524 45 N N 0.600 119.371 118.700 0.119 0.000 2.705 45 N HA -0.223 4.517 4.740 0.001 0.000 0.255 45 N C -0.679 174.877 175.510 0.077 0.000 1.008 45 N CA 0.125 53.222 53.050 0.079 0.000 0.742 45 N CB -1.056 37.462 38.487 0.052 0.000 0.906 45 N HN 0.307 nan 8.380 nan 0.000 0.541 46 F N 1.118 121.054 119.950 -0.023 0.000 2.608 46 F HA 0.083 4.610 4.527 0.000 0.000 0.380 46 F C 0.923 176.712 175.800 -0.020 0.000 1.083 46 F CA -0.449 57.553 58.000 0.004 0.000 1.266 46 F CB 0.315 39.335 39.000 0.034 0.000 1.076 46 F HN 0.199 nan 8.300 nan 0.000 0.574 47 N N 7.674 125.936 118.700 -0.730 0.000 2.411 47 N HA 0.273 5.014 4.740 0.001 0.000 0.259 47 N C -2.355 172.727 175.510 -0.714 0.000 1.103 47 N CA -2.237 50.474 53.050 -0.566 0.000 0.954 47 N CB 1.001 39.237 38.487 -0.419 0.000 1.085 47 N HN 0.256 nan 8.380 nan 0.000 0.485 48 P HA 0.267 nan 4.420 nan 0.000 0.268 48 P C -0.463 176.836 177.300 -0.002 0.000 1.329 48 P CA 0.229 63.368 63.100 0.065 0.000 0.899 48 P CB 0.165 31.923 31.700 0.096 0.000 1.378 49 I N 0.610 121.135 120.570 -0.075 0.000 2.355 49 I HA 0.255 4.426 4.170 0.001 0.000 0.288 49 I C 0.681 176.754 176.117 -0.074 0.000 0.999 49 I CA -1.117 60.144 61.300 -0.064 0.000 1.163 49 I CB 1.620 39.585 38.000 -0.059 0.000 1.316 49 I HN -0.254 nan 8.210 nan 0.000 0.454 50 I N 6.131 126.632 120.570 -0.116 0.000 2.826 50 I HA -0.063 4.108 4.170 0.001 0.000 0.295 50 I C 0.590 176.663 176.117 -0.073 0.000 1.213 50 I CA 1.154 62.322 61.300 -0.219 0.000 1.436 50 I CB 0.230 37.951 38.000 -0.465 0.000 1.348 50 I HN 0.840 nan 8.210 nan 0.000 0.570 51 S N 5.732 121.489 115.700 0.096 0.000 2.643 51 S HA 0.286 4.757 4.470 0.001 0.000 0.266 51 S C 0.476 175.215 174.600 0.231 0.000 1.130 51 S CA -1.098 57.201 58.200 0.164 0.000 0.817 51 S CB 1.260 64.479 63.200 0.032 0.000 1.107 51 S HN 0.719 nan 8.310 nan 0.000 0.471 52 R N 0.860 121.306 120.500 -0.090 0.000 2.193 52 R HA 0.032 4.373 4.340 0.001 0.000 0.229 52 R C 1.146 177.369 176.300 -0.128 0.000 1.110 52 R CA 1.222 57.091 56.100 -0.386 0.000 0.988 52 R CB -0.699 29.049 30.300 -0.919 0.000 0.871 52 R HN 0.647 nan 8.270 nan 0.000 0.458 53 K N 0.806 121.165 120.400 -0.068 0.000 2.585 53 K HA -0.081 4.239 4.320 0.001 0.000 0.194 53 K C 0.620 177.230 176.600 0.017 0.000 1.037 53 K CA 0.973 57.240 56.287 -0.034 0.000 0.964 53 K CB 0.054 32.531 32.500 -0.038 0.000 0.787 53 K HN 0.213 nan 8.250 nan 0.000 0.488 54 D N 0.367 120.819 120.400 0.087 0.000 2.347 54 D HA -0.012 4.628 4.640 0.001 0.000 0.215 54 D C -0.065 176.283 176.300 0.080 0.000 0.976 54 D CA 0.771 54.844 54.000 0.122 0.000 0.884 54 D CB 0.190 41.157 40.800 0.278 0.000 0.915 54 D HN 0.083 nan 8.370 nan 0.000 0.526 55 I N 0.515 121.117 120.570 0.053 0.000 2.355 55 I HA 0.061 4.232 4.170 0.001 0.000 0.288 55 I C 1.644 177.770 176.117 0.015 0.000 0.999 55 I CA -0.250 61.075 61.300 0.042 0.000 1.163 55 I CB 1.839 39.866 38.000 0.045 0.000 1.316 55 I HN -0.232 nan 8.210 nan 0.000 0.454 56 T N 1.471 116.047 114.554 0.037 0.000 2.942 56 T HA 0.101 4.451 4.350 0.001 0.000 0.265 56 T C 1.306 175.983 174.700 -0.039 0.000 1.062 56 T CA 0.575 62.685 62.100 0.016 0.000 1.139 56 T CB -0.371 68.531 68.868 0.057 0.000 0.883 56 T HN 0.588 nan 8.240 nan 0.000 0.468 57 G N 2.157 110.904 108.800 -0.089 0.000 2.466 57 G HA2 0.405 4.365 3.960 0.001 0.000 0.204 57 G HA3 0.405 4.365 3.960 0.001 0.000 0.204 57 G C -0.749 174.035 174.900 -0.193 0.000 1.600 57 G CA -0.436 44.468 45.100 -0.325 0.000 1.038 57 G HN 0.566 nan 8.290 nan 0.000 0.515 58 K N -0.559 119.724 120.400 -0.195 0.000 2.397 58 K HA 0.534 4.855 4.320 0.001 0.000 0.253 58 K C -0.730 175.835 176.600 -0.059 0.000 0.932 58 K CA -0.496 55.726 56.287 -0.109 0.000 0.795 58 K CB 2.127 34.565 32.500 -0.104 0.000 1.159 58 K HN 0.236 nan 8.250 nan 0.000 0.424 59 L N 3.380 124.589 121.223 -0.024 0.000 2.433 59 L HA 0.135 4.475 4.340 0.001 0.000 0.275 59 L C 1.533 178.423 176.870 0.033 0.000 1.128 59 L CA -0.487 54.373 54.840 0.034 0.000 0.875 59 L CB 0.405 42.500 42.059 0.060 0.000 1.171 59 L HN 0.715 nan 8.230 nan 0.000 0.463 60 K N 1.830 122.253 120.400 0.039 0.000 2.242 60 K HA -0.235 4.085 4.320 0.001 0.000 0.206 60 K C 0.411 177.033 176.600 0.037 0.000 1.045 60 K CA 1.831 58.136 56.287 0.030 0.000 0.930 60 K CB 0.018 32.534 32.500 0.028 0.000 0.726 60 K HN 0.656 nan 8.250 nan 0.000 0.462 61 D N -2.384 118.055 120.400 0.066 0.000 3.250 61 D HA 0.153 4.793 4.640 0.001 0.000 0.252 61 D C -2.393 173.973 176.300 0.110 0.000 1.342 61 D CA -1.102 52.938 54.000 0.066 0.000 0.807 61 D CB 0.777 41.607 40.800 0.049 0.000 1.449 61 D HN -0.092 nan 8.370 nan 0.000 0.610 62 P HA -0.008 nan 4.420 nan 0.000 0.222 62 P C 1.266 178.617 177.300 0.085 0.000 1.147 62 P CA 0.852 64.005 63.100 0.088 0.000 0.790 62 P CB 0.347 32.059 31.700 0.021 0.000 0.780 63 A N 0.112 122.971 122.820 0.066 0.000 1.845 63 A HA -0.158 4.163 4.320 0.001 0.000 0.215 63 A C 1.542 179.171 177.584 0.077 0.000 1.195 63 A CA 1.621 53.691 52.037 0.055 0.000 0.616 63 A CB -1.276 17.746 19.000 0.037 0.000 0.832 63 A HN 0.219 nan 8.150 nan 0.000 0.443 64 N N -0.564 118.186 118.700 0.083 0.000 2.707 64 N HA 0.277 5.018 4.740 0.001 0.000 0.235 64 N C -1.220 174.365 175.510 0.126 0.000 1.028 64 N CA -0.802 52.300 53.050 0.087 0.000 0.906 64 N CB -0.103 38.410 38.487 0.044 0.000 1.131 64 N HN 0.164 nan 8.380 nan 0.000 0.509 65 F N 2.501 122.464 119.950 0.023 0.000 2.467 65 F HA 0.331 4.858 4.527 0.001 0.000 0.362 65 F C -0.159 175.672 175.800 0.052 0.000 1.090 65 F CA -0.053 57.967 58.000 0.033 0.000 1.202 65 F CB 0.622 39.647 39.000 0.040 0.000 1.113 65 F HN 0.357 nan 8.300 nan 0.000 0.541 66 Q N 6.636 125.994 119.800 -0.736 0.000 2.320 66 Q HA 0.052 4.392 4.340 0.001 0.000 0.268 66 Q C -0.073 175.453 176.000 -0.790 0.000 1.023 66 Q CA -0.632 54.808 55.803 -0.606 0.000 0.744 66 Q CB 1.773 30.362 28.738 -0.247 0.000 1.246 66 Q HN 0.937 nan 8.270 nan 0.000 0.462 67 Y N 5.533 125.365 120.300 -0.781 0.000 2.081 67 Y HA -0.204 4.346 4.550 0.001 0.000 0.280 67 Y C -0.937 174.868 175.900 -0.158 0.000 1.163 67 Y CA 2.387 60.231 58.100 -0.427 0.000 1.135 67 Y CB -0.735 37.648 38.460 -0.129 0.000 0.970 67 Y HN 0.574 nan 8.280 nan 0.000 0.498 68 P HA -0.278 nan 4.420 nan 0.000 0.213 68 P C 1.402 178.685 177.300 -0.030 0.000 1.176 68 P CA 2.895 66.037 63.100 0.070 0.000 0.919 68 P CB -0.382 31.392 31.700 0.124 0.000 0.791 69 A N -0.901 121.887 122.820 -0.053 0.000 1.929 69 A HA -0.184 4.136 4.320 0.001 0.000 0.216 69 A C 2.303 179.849 177.584 -0.064 0.000 1.176 69 A CA 1.673 53.688 52.037 -0.036 0.000 0.628 69 A CB -1.272 17.708 19.000 -0.033 0.000 0.816 69 A HN 0.081 nan 8.150 nan 0.000 0.444 70 E N 0.686 120.809 120.200 -0.128 0.000 2.077 70 E HA -0.142 4.208 4.350 0.001 0.000 0.193 70 E C 2.412 178.959 176.600 -0.089 0.000 0.989 70 E CA 1.750 58.112 56.400 -0.064 0.000 0.800 70 E CB -0.275 29.423 29.700 -0.004 0.000 0.746 70 E HN 0.719 nan 8.360 nan 0.000 0.452 71 S N -0.940 114.602 115.700 -0.263 0.000 2.387 71 S HA -0.091 4.379 4.470 0.001 0.000 0.226 71 S C 2.169 176.724 174.600 -0.075 0.000 1.026 71 S CA 1.054 59.086 58.200 -0.280 0.000 0.972 71 S CB -0.532 62.270 63.200 -0.664 0.000 0.814 71 S HN 0.098 nan 8.310 nan 0.000 0.477 72 V N 1.881 121.766 119.914 -0.048 0.000 2.427 72 V HA -0.067 4.053 4.120 0.001 0.000 0.248 72 V C 2.433 178.580 176.094 0.088 0.000 1.051 72 V CA 1.609 63.925 62.300 0.027 0.000 1.048 72 V CB -0.811 31.020 31.823 0.014 0.000 0.666 72 V HN 0.477 nan 8.190 nan 0.000 0.456 73 L N 1.217 122.469 121.223 0.048 0.000 2.005 73 L HA -0.016 4.324 4.340 0.001 0.000 0.207 73 L C 2.508 179.420 176.870 0.069 0.000 1.072 73 L CA 2.392 57.265 54.840 0.054 0.000 0.744 73 L CB -1.132 40.950 42.059 0.038 0.000 0.895 73 L HN 0.191 nan 8.230 nan 0.000 0.433 74 A N -1.071 121.793 122.820 0.073 0.000 1.958 74 A HA -0.347 3.973 4.320 0.001 0.000 0.221 74 A C 2.320 179.943 177.584 0.065 0.000 1.178 74 A CA 2.276 54.372 52.037 0.099 0.000 0.642 74 A CB -1.399 17.650 19.000 0.082 0.000 0.816 74 A HN 0.721 nan 8.150 nan 0.000 0.453 75 Y N 0.614 120.895 120.300 -0.031 0.000 2.089 75 Y HA -0.208 4.342 4.550 -0.000 0.000 0.282 75 Y C 2.253 178.122 175.900 -0.051 0.000 1.139 75 Y CA 2.322 60.391 58.100 -0.051 0.000 1.123 75 Y CB -0.482 37.948 38.460 -0.049 0.000 0.980 75 Y HN 0.293 nan 8.280 nan 0.000 0.493 76 K N 0.077 120.385 120.400 -0.155 0.000 2.063 76 K HA -0.204 4.116 4.320 0.001 0.000 0.208 76 K C 1.868 178.319 176.600 -0.249 0.000 1.048 76 K CA 2.098 58.248 56.287 -0.229 0.000 0.928 76 K CB -0.197 32.286 32.500 -0.028 0.000 0.713 76 K HN 0.500 nan 8.250 nan 0.000 0.442 77 E N -0.814 119.288 120.200 -0.164 0.000 2.435 77 E HA 0.018 4.368 4.350 0.001 0.000 0.195 77 E C 0.600 176.949 176.600 -0.418 0.000 1.029 77 E CA 0.358 56.647 56.400 -0.185 0.000 0.865 77 E CB 0.425 30.143 29.700 0.030 0.000 0.833 77 E HN 0.471 nan 8.360 nan 0.000 0.510 78 G N 1.852 110.415 108.800 -0.395 0.000 2.171 78 G HA2 -0.228 3.732 3.960 0.001 0.000 0.238 78 G HA3 -0.228 3.732 3.960 0.001 0.000 0.238 78 G C 0.040 174.684 174.900 -0.426 0.000 1.039 78 G CA -0.131 44.731 45.100 -0.398 0.000 0.759 78 G HN 0.371 nan 8.290 nan 0.000 0.501 79 H N -0.975 118.058 119.070 -0.063 0.000 2.472 79 H HA 0.351 4.907 4.556 0.000 0.000 0.287 79 H C 0.572 175.889 175.328 -0.018 0.000 1.112 79 H CA -0.466 55.561 56.048 -0.035 0.000 1.021 79 H CB 0.468 30.214 29.762 -0.027 0.000 1.635 79 H HN 0.255 nan 8.280 nan 0.000 0.559 80 L N 1.407 122.658 121.223 0.048 0.000 2.350 80 L HA 0.137 4.478 4.340 0.001 0.000 0.275 80 L C 0.946 177.839 176.870 0.039 0.000 1.099 80 L CA -0.142 54.728 54.840 0.051 0.000 0.808 80 L CB 1.564 43.651 42.059 0.047 0.000 1.149 80 L HN 0.142 nan 8.230 nan 0.000 0.442 81 S N 4.854 120.580 115.700 0.043 0.000 2.552 81 S HA 0.116 4.586 4.470 0.001 0.000 0.289 81 S C -1.574 173.041 174.600 0.025 0.000 1.304 81 S CA -0.633 57.586 58.200 0.030 0.000 1.063 81 S CB 0.497 63.712 63.200 0.025 0.000 0.848 81 S HN 0.537 nan 8.310 nan 0.000 0.499 82 P HA -0.117 nan 4.420 nan 0.000 0.219 82 P C 1.016 178.338 177.300 0.037 0.000 1.146 82 P CA 1.207 64.320 63.100 0.021 0.000 0.808 82 P CB -0.061 31.650 31.700 0.018 0.000 0.779 83 D N -0.144 120.280 120.400 0.041 0.000 2.123 83 D HA -0.134 4.507 4.640 0.001 0.000 0.200 83 D C 1.939 178.316 176.300 0.128 0.000 0.976 83 D CA 0.979 55.026 54.000 0.078 0.000 0.831 83 D CB -1.186 39.640 40.800 0.043 0.000 0.974 83 D HN 0.186 nan 8.370 nan 0.000 0.469 84 I N 0.654 121.280 120.570 0.092 0.000 2.208 84 I HA -0.248 3.922 4.170 0.001 0.000 0.245 84 I C 2.619 178.757 176.117 0.035 0.000 1.097 84 I CA 0.764 62.119 61.300 0.091 0.000 1.363 84 I CB -0.092 37.945 38.000 0.062 0.000 1.051 84 I HN -0.089 nan 8.210 nan 0.000 0.413 85 V N 0.903 120.827 119.914 0.017 0.000 2.407 85 V HA -0.300 3.821 4.120 0.001 0.000 0.248 85 V C 2.676 178.773 176.094 0.005 0.000 1.055 85 V CA 1.948 64.235 62.300 -0.022 0.000 1.049 85 V CB -1.034 30.778 31.823 -0.018 0.000 0.662 85 V HN 0.508 nan 8.190 nan 0.000 0.455 86 A N -0.430 122.422 122.820 0.053 0.000 1.902 86 A HA -0.189 4.131 4.320 0.001 0.000 0.217 86 A C 2.192 179.843 177.584 0.113 0.000 1.181 86 A CA 1.562 53.646 52.037 0.078 0.000 0.623 86 A CB -0.418 18.639 19.000 0.095 0.000 0.818 86 A HN 0.495 nan 8.150 nan 0.000 0.443 87 E N 0.262 120.552 120.200 0.149 0.000 2.085 87 E HA -0.227 4.123 4.350 0.001 0.000 0.194 87 E C 2.156 178.862 176.600 0.178 0.000 0.994 87 E CA 1.582 58.111 56.400 0.215 0.000 0.801 87 E CB -0.506 29.327 29.700 0.222 0.000 0.743 87 E HN 0.808 nan 8.360 nan 0.000 0.453 88 Q N 0.378 120.196 119.800 0.030 0.000 2.119 88 Q HA -0.085 4.255 4.340 0.001 0.000 0.201 88 Q C 2.113 178.188 176.000 0.124 0.000 0.972 88 Q CA 1.019 56.785 55.803 -0.061 0.000 0.847 88 Q CB -0.111 28.180 28.738 -0.746 0.000 0.903 88 Q HN 0.199 nan 8.270 nan 0.000 0.433 89 K N 0.932 121.380 120.400 0.081 0.000 2.097 89 K HA -0.132 4.188 4.320 0.001 0.000 0.206 89 K C 1.946 178.629 176.600 0.137 0.000 1.049 89 K CA 1.051 57.404 56.287 0.111 0.000 0.933 89 K CB 0.023 32.566 32.500 0.071 0.000 0.717 89 K HN 0.099 nan 8.250 nan 0.000 0.442 90 K N 0.757 121.248 120.400 0.151 0.000 2.057 90 K HA -0.104 4.217 4.320 0.001 0.000 0.207 90 K C 2.096 178.794 176.600 0.164 0.000 1.049 90 K CA 1.082 57.457 56.287 0.147 0.000 0.931 90 K CB -0.110 32.488 32.500 0.164 0.000 0.714 90 K HN 0.073 nan 8.250 nan 0.000 0.440 91 L N 1.066 122.432 121.223 0.239 0.000 2.056 91 L HA -0.176 4.164 4.340 0.001 0.000 0.207 91 L C 2.286 179.193 176.870 0.062 0.000 1.078 91 L CA 1.284 56.229 54.840 0.175 0.000 0.749 91 L CB -0.276 41.962 42.059 0.298 0.000 0.901 91 L HN 0.209 nan 8.230 nan 0.000 0.433 92 E N 0.020 120.338 120.200 0.197 0.000 2.049 92 E HA -0.282 4.068 4.350 0.001 0.000 0.198 92 E C 2.268 178.920 176.600 0.088 0.000 1.007 92 E CA 1.373 57.870 56.400 0.161 0.000 0.809 92 E CB -0.231 29.602 29.700 0.222 0.000 0.749 92 E HN 0.517 nan 8.360 nan 0.000 0.450 93 A N 1.363 124.236 122.820 0.089 0.000 1.972 93 A HA 0.017 4.337 4.320 0.001 0.000 0.219 93 A C 1.417 179.032 177.584 0.052 0.000 1.169 93 A CA 1.039 53.113 52.037 0.062 0.000 0.635 93 A CB -0.392 18.643 19.000 0.059 0.000 0.810 93 A HN 0.259 nan 8.150 nan 0.000 0.446 94 A N 0.097 122.953 122.820 0.060 0.000 2.440 94 A HA 0.394 4.714 4.320 0.001 0.000 0.251 94 A C 0.478 178.122 177.584 0.100 0.000 1.089 94 A CA 0.023 52.105 52.037 0.074 0.000 0.779 94 A CB 0.251 19.295 19.000 0.072 0.000 1.022 94 A HN 0.395 nan 8.150 nan 0.000 0.492 95 D N 0.721 121.198 120.400 0.129 0.000 2.259 95 D HA 0.064 4.704 4.640 0.001 0.000 0.216 95 D C 0.161 176.702 176.300 0.403 0.000 0.961 95 D CA 0.865 54.978 54.000 0.188 0.000 0.878 95 D CB 0.199 40.931 40.800 -0.113 0.000 1.009 95 D HN 0.431 nan 8.370 nan 0.000 0.490 96 L N 1.205 122.621 121.223 0.321 0.000 2.362 96 L HA 0.406 4.747 4.340 0.001 0.000 0.275 96 L C -1.284 175.611 176.870 0.042 0.000 0.998 96 L CA -0.580 54.416 54.840 0.260 0.000 0.820 96 L CB 2.284 44.446 42.059 0.173 0.000 1.270 96 L HN -0.348 nan 8.230 nan 0.000 0.415 97 V N 6.366 126.256 119.914 -0.040 0.000 2.448 97 V HA 0.497 4.617 4.120 0.001 0.000 0.295 97 V C -0.052 175.868 176.094 -0.290 0.000 1.025 97 V CA -0.390 61.786 62.300 -0.208 0.000 0.859 97 V CB 1.600 33.292 31.823 -0.219 0.000 0.988 97 V HN 0.633 nan 8.190 nan 0.000 0.431 98 I N 4.781 125.136 120.570 -0.358 0.000 2.354 98 I HA 0.456 4.626 4.170 0.001 0.000 0.292 98 I C -1.022 174.861 176.117 -0.389 0.000 0.989 98 I CA -0.237 60.927 61.300 -0.226 0.000 1.188 98 I CB 1.480 39.426 38.000 -0.090 0.000 1.342 98 I HN 0.428 nan 8.210 nan 0.000 0.457 99 F N 4.712 124.703 119.950 0.067 0.000 2.361 99 F HA 0.379 4.906 4.527 0.001 0.000 0.364 99 F C 0.278 176.193 175.800 0.191 0.000 1.117 99 F CA -0.612 57.464 58.000 0.126 0.000 1.071 99 F CB 1.247 40.396 39.000 0.249 0.000 1.188 99 F HN 0.371 nan 8.300 nan 0.000 0.464 100 Q N 5.727 125.671 119.800 0.240 0.000 2.325 100 Q HA 0.666 5.006 4.340 0.001 0.000 0.262 100 Q C -1.440 174.712 176.000 0.252 0.000 0.968 100 Q CA -0.487 55.375 55.803 0.099 0.000 0.877 100 Q CB 0.883 29.614 28.738 -0.012 0.000 1.253 100 Q HN 0.508 nan 8.270 nan 0.000 0.448 101 F N 1.476 121.423 119.950 -0.006 0.000 2.719 101 F HA 0.737 5.265 4.527 0.001 0.000 0.309 101 F C -2.899 172.907 175.800 0.010 0.000 1.138 101 F CA -2.385 55.631 58.000 0.027 0.000 0.943 101 F CB 1.065 40.084 39.000 0.032 0.000 1.304 101 F HN 0.314 nan 8.300 nan 0.000 0.445 102 P HA 0.164 nan 4.420 nan 0.000 0.281 102 P C -0.575 176.815 177.300 0.150 0.000 1.252 102 P CA -0.039 63.103 63.100 0.070 0.000 0.778 102 P CB 1.688 33.459 31.700 0.118 0.000 0.895 103 L N 4.157 125.377 121.223 -0.005 0.000 2.615 103 L HA -0.022 4.318 4.340 0.001 0.000 0.271 103 L C 0.256 177.109 176.870 -0.028 0.000 1.183 103 L CA 1.231 56.093 54.840 0.036 0.000 0.933 103 L CB -0.547 41.442 42.059 -0.118 0.000 1.199 103 L HN 0.356 nan 8.230 nan 0.000 0.487 104 Q N 4.412 124.238 119.800 0.043 0.000 2.340 104 Q HA 0.215 4.555 4.340 0.001 0.000 0.268 104 Q C -1.037 175.007 176.000 0.074 0.000 1.031 104 Q CA -0.771 55.024 55.803 -0.012 0.000 0.804 104 Q CB 1.111 29.902 28.738 0.089 0.000 1.286 104 Q HN 0.636 nan 8.270 nan 0.000 0.448 105 W N 3.198 124.418 121.300 -0.133 0.000 7.479 105 W HA -0.275 4.385 4.660 0.001 0.000 0.423 105 W C -0.511 176.037 176.519 0.048 0.000 1.709 105 W CA 0.302 57.599 57.345 -0.080 0.000 1.205 105 W CB -1.795 27.692 29.460 0.044 0.000 2.942 105 W HN 0.845 nan 8.180 nan 0.000 1.617 106 F N -1.671 118.365 119.950 0.144 0.000 3.100 106 F HA -0.305 4.223 4.527 0.000 0.000 0.283 106 F C 1.472 177.346 175.800 0.123 0.000 0.841 106 F CA 1.435 59.503 58.000 0.113 0.000 1.026 106 F CB -1.595 37.482 39.000 0.128 0.000 1.209 106 F HN 0.372 nan 8.300 nan 0.000 0.487 107 G N -1.268 107.667 108.800 0.224 0.000 3.003 107 G HA2 0.566 4.527 3.960 0.001 0.000 0.243 107 G HA3 0.566 4.527 3.960 0.001 0.000 0.243 107 G C -1.061 173.929 174.900 0.149 0.000 1.176 107 G CA -0.132 45.076 45.100 0.180 0.000 0.812 107 G HN 0.003 nan 8.290 nan 0.000 0.584 108 V N 2.610 122.538 119.914 0.022 0.000 2.546 108 V HA 0.387 4.507 4.120 0.001 0.000 0.284 108 V C -1.805 174.243 176.094 -0.077 0.000 1.050 108 V CA -1.072 61.108 62.300 -0.200 0.000 0.981 108 V CB 1.442 33.095 31.823 -0.285 0.000 0.990 108 V HN 0.466 nan 8.190 nan 0.000 0.474 109 P HA 0.060 nan 4.420 nan 0.000 0.265 109 P C 0.491 177.779 177.300 -0.020 0.000 1.187 109 P CA 0.211 63.316 63.100 0.009 0.000 0.766 109 P CB 0.605 32.330 31.700 0.042 0.000 0.820 110 A N 3.774 126.604 122.820 0.016 0.000 1.948 110 A HA -0.230 4.091 4.320 0.001 0.000 0.220 110 A C 2.038 179.612 177.584 -0.016 0.000 1.177 110 A CA 1.623 53.661 52.037 0.002 0.000 0.636 110 A CB -1.473 17.533 19.000 0.010 0.000 0.815 110 A HN 0.670 nan 8.150 nan 0.000 0.449 111 I N -0.908 119.633 120.570 -0.048 0.000 2.286 111 I HA -0.215 3.956 4.170 0.001 0.000 0.248 111 I C 2.340 178.417 176.117 -0.066 0.000 1.115 111 I CA 1.139 62.406 61.300 -0.055 0.000 1.392 111 I CB -0.035 37.840 38.000 -0.209 0.000 1.065 111 I HN 0.404 nan 8.210 nan 0.000 0.418 112 L N 0.435 121.563 121.223 -0.159 0.000 2.056 112 L HA -0.243 4.097 4.340 0.001 0.000 0.207 112 L C 2.520 179.255 176.870 -0.225 0.000 1.078 112 L CA 1.429 56.084 54.840 -0.309 0.000 0.749 112 L CB -0.369 41.438 42.059 -0.420 0.000 0.901 112 L HN 0.203 nan 8.230 nan 0.000 0.433 113 K N 0.305 120.675 120.400 -0.051 0.000 2.032 113 K HA -0.144 4.176 4.320 0.001 0.000 0.209 113 K C 1.828 178.480 176.600 0.087 0.000 1.048 113 K CA 1.758 58.096 56.287 0.085 0.000 0.927 113 K CB -0.842 31.685 32.500 0.045 0.000 0.712 113 K HN 0.299 nan 8.250 nan 0.000 0.441 114 G N -0.699 108.147 108.800 0.077 0.000 2.448 114 G HA2 -0.259 3.701 3.960 0.001 0.000 0.219 114 G HA3 -0.259 3.701 3.960 0.001 0.000 0.219 114 G C 1.421 176.465 174.900 0.240 0.000 1.127 114 G CA 0.728 45.908 45.100 0.134 0.000 0.766 114 G HN 0.556 nan 8.290 nan 0.000 0.552 115 W N 0.785 122.034 121.300 -0.085 0.000 2.381 115 W HA 0.063 4.724 4.660 0.001 0.000 0.301 115 W C 2.036 178.387 176.519 -0.279 0.000 1.205 115 W CA 0.995 58.155 57.345 -0.309 0.000 1.285 115 W CB -0.210 28.759 29.460 -0.819 0.000 1.133 115 W HN 0.123 nan 8.180 nan 0.000 0.521 116 F N 1.279 121.160 119.950 -0.114 0.000 2.095 116 F HA -0.192 4.335 4.527 0.001 0.000 0.298 116 F C 2.338 177.967 175.800 -0.286 0.000 1.104 116 F CA 2.163 59.858 58.000 -0.509 0.000 1.232 116 F CB -1.296 37.449 39.000 -0.425 0.000 0.987 116 F HN -0.027 nan 8.300 nan 0.000 0.475 117 E N -0.279 119.957 120.200 0.061 0.000 2.110 117 E HA -0.178 4.172 4.350 0.001 0.000 0.193 117 E C 2.269 178.916 176.600 0.078 0.000 0.988 117 E CA 1.055 57.483 56.400 0.047 0.000 0.804 117 E CB -0.193 29.502 29.700 -0.010 0.000 0.745 117 E HN 0.422 nan 8.360 nan 0.000 0.458 118 R N 0.080 120.627 120.500 0.079 0.000 2.161 118 R HA 0.015 4.355 4.340 0.001 0.000 0.213 118 R C 2.111 178.480 176.300 0.115 0.000 1.055 118 R CA 0.620 56.806 56.100 0.142 0.000 0.996 118 R CB 0.343 30.746 30.300 0.171 0.000 0.901 118 R HN 0.044 nan 8.270 nan 0.000 0.456 119 V N -0.275 119.617 119.914 -0.037 0.000 3.085 119 V HA 0.056 4.177 4.120 0.001 0.000 0.245 119 V C 0.341 176.635 176.094 0.332 0.000 1.114 119 V CA 0.536 62.803 62.300 -0.056 0.000 1.108 119 V CB -0.025 31.460 31.823 -0.564 0.000 0.798 119 V HN 0.041 nan 8.190 nan 0.000 0.471 120 F N 2.415 122.420 119.950 0.092 0.000 2.567 120 F HA 0.395 4.923 4.527 0.000 0.000 0.352 120 F C 0.258 176.182 175.800 0.206 0.000 1.229 120 F CA -1.369 56.765 58.000 0.223 0.000 1.228 120 F CB -0.657 38.486 39.000 0.238 0.000 1.568 120 F HN -0.043 nan 8.300 nan 0.000 0.634 121 I N 0.996 121.731 120.570 0.275 0.000 2.440 121 I HA 0.254 4.425 4.170 0.001 0.000 0.294 121 I C 1.175 177.088 176.117 -0.340 0.000 0.995 121 I CA -0.670 60.664 61.300 0.056 0.000 1.306 121 I CB 1.046 39.040 38.000 -0.010 0.000 1.407 121 I HN 0.402 nan 8.210 nan 0.000 0.501 122 G N 3.146 111.653 108.800 -0.489 0.000 2.321 122 G HA2 0.055 4.015 3.960 0.001 0.000 0.237 122 G HA3 0.055 4.015 3.960 0.001 0.000 0.237 122 G C 0.678 175.106 174.900 -0.786 0.000 1.282 122 G CA 0.450 44.891 45.100 -1.098 0.000 0.886 122 G HN 0.942 nan 8.290 nan 0.000 0.528 123 E N 0.522 120.190 120.200 -0.887 0.000 4.278 123 E HA -0.342 4.008 4.350 0.001 0.000 0.339 123 E C 1.162 177.416 176.600 -0.578 0.000 0.624 123 E CA 1.554 57.633 56.400 -0.535 0.000 1.405 123 E CB -1.424 28.138 29.700 -0.230 0.000 1.797 123 E HN 0.606 nan 8.360 nan 0.000 0.400 124 F N 0.203 119.561 119.950 -0.987 0.000 2.179 124 F HA 0.360 4.887 4.527 0.000 0.000 0.292 124 F C 1.848 177.211 175.800 -0.728 0.000 1.089 124 F CA 1.934 59.374 58.000 -0.933 0.000 1.295 124 F CB -0.211 38.129 39.000 -1.100 0.000 1.041 124 F HN 0.111 nan 8.300 nan 0.000 0.487 125 A N -1.682 120.426 122.820 -1.187 0.000 2.358 125 A HA 0.313 4.633 4.320 0.001 0.000 0.223 125 A C -0.714 176.175 177.584 -1.158 0.000 1.218 125 A CA 0.315 51.384 52.037 -1.614 0.000 0.942 125 A CB -0.504 17.753 19.000 -1.238 0.000 1.005 125 A HN 0.555 nan 8.150 nan 0.000 0.514 126 Y N -3.256 116.560 120.300 -0.807 0.000 2.609 126 Y HA 0.715 5.265 4.550 -0.000 0.000 0.336 126 Y C -0.960 174.578 175.900 -0.603 0.000 1.129 126 Y CA -1.185 56.489 58.100 -0.711 0.000 1.040 126 Y CB 0.595 38.728 38.460 -0.544 0.000 1.310 126 Y HN -0.163 nan 8.280 nan 0.000 0.460 127 T N 2.089 116.406 114.554 -0.395 0.000 2.840 127 T HA 0.223 4.573 4.350 0.001 0.000 0.287 127 T C -0.235 174.363 174.700 -0.171 0.000 0.991 127 T CA -0.498 61.417 62.100 -0.309 0.000 0.964 127 T CB 0.580 69.306 68.868 -0.236 0.000 0.954 127 T HN 0.681 nan 8.240 nan 0.000 0.438 128 Y N 1.514 121.829 120.300 0.024 0.000 2.384 128 Y HA -0.032 4.519 4.550 0.002 0.000 0.289 128 Y C 2.426 178.340 175.900 0.023 0.000 1.152 128 Y CA 1.018 59.145 58.100 0.043 0.000 1.258 128 Y CB -0.381 38.135 38.460 0.094 0.000 0.979 128 Y HN 0.809 nan 8.280 nan 0.000 0.549 129 A N -0.968 121.932 122.820 0.134 0.000 2.275 129 A HA 0.604 4.924 4.320 0.001 0.000 0.212 129 A C 1.269 178.873 177.584 0.034 0.000 1.201 129 A CA 0.623 52.721 52.037 0.100 0.000 0.843 129 A CB -0.365 18.677 19.000 0.070 0.000 0.873 129 A HN 0.211 nan 8.150 nan 0.000 0.492 130 A N -0.313 122.480 122.820 -0.045 0.000 3.455 130 A HA 0.538 4.858 4.320 0.001 0.000 0.225 130 A C -0.056 177.384 177.584 -0.240 0.000 1.052 130 A CA -0.504 51.469 52.037 -0.107 0.000 1.005 130 A CB -0.526 18.398 19.000 -0.126 0.000 1.318 130 A HN 0.285 nan 8.150 nan 0.000 0.639 131 M N 0.222 119.668 119.600 -0.257 0.000 2.232 131 M HA 0.426 4.907 4.480 0.001 0.000 0.321 131 M C 0.854 176.900 176.300 -0.423 0.000 1.101 131 M CA 0.652 55.609 55.300 -0.571 0.000 1.181 131 M CB -0.068 32.230 32.600 -0.503 0.000 1.432 131 M HN 0.588 nan 8.290 nan 0.000 0.457 132 Y N -0.338 119.491 120.300 -0.784 0.000 2.877 132 Y HA -0.454 4.096 4.550 -0.000 0.000 0.467 132 Y C 1.544 177.062 175.900 -0.638 0.000 1.185 132 Y CA 1.903 59.590 58.100 -0.688 0.000 2.565 132 Y CB -1.547 36.634 38.460 -0.465 0.000 1.217 132 Y HN 0.865 nan 8.280 nan 0.000 0.629 133 D N 0.247 120.487 120.400 -0.267 0.000 2.350 133 D HA -0.041 4.599 4.640 0.001 0.000 0.216 133 D C 0.923 177.142 176.300 -0.135 0.000 0.968 133 D CA 1.498 55.377 54.000 -0.203 0.000 0.894 133 D CB -0.192 40.635 40.800 0.045 0.000 0.909 133 D HN 0.354 nan 8.370 nan 0.000 0.520 134 K N 0.489 120.795 120.400 -0.156 0.000 2.397 134 K HA 0.282 4.602 4.320 0.001 0.000 0.202 134 K C 0.917 177.394 176.600 -0.204 0.000 1.022 134 K CA -0.088 56.122 56.287 -0.129 0.000 1.141 134 K CB 0.944 33.394 32.500 -0.084 0.000 0.857 134 K HN 0.197 nan 8.250 nan 0.000 0.514 135 G N 1.897 110.512 108.800 -0.307 0.000 2.599 135 G HA2 0.140 4.100 3.960 0.001 0.000 0.264 135 G HA3 0.140 4.100 3.960 0.001 0.000 0.264 135 G C -1.805 172.861 174.900 -0.391 0.000 1.200 135 G CA -1.037 43.816 45.100 -0.412 0.000 0.896 135 G HN -0.140 nan 8.290 nan 0.000 0.536 136 P HA -0.134 nan 4.420 nan 0.000 0.216 136 P C 0.960 178.091 177.300 -0.281 0.000 1.154 136 P CA 1.141 63.957 63.100 -0.472 0.000 0.865 136 P CB 0.047 31.271 31.700 -0.793 0.000 0.789 137 F N -0.489 119.142 119.950 -0.530 0.000 2.676 137 F HA 0.160 4.687 4.527 0.001 0.000 0.300 137 F C 1.797 177.387 175.800 -0.350 0.000 1.160 137 F CA -0.560 57.098 58.000 -0.570 0.000 1.401 137 F CB -1.344 36.922 39.000 -1.222 0.000 1.037 137 F HN -0.009 nan 8.300 nan 0.000 0.522 138 R N -1.071 119.383 120.500 -0.076 0.000 2.241 138 R HA -0.089 4.251 4.340 0.001 0.000 0.224 138 R C 1.609 177.954 176.300 0.074 0.000 1.101 138 R CA 1.414 57.503 56.100 -0.018 0.000 0.995 138 R CB -0.565 29.706 30.300 -0.047 0.000 0.870 138 R HN 0.170 nan 8.270 nan 0.000 0.463 139 S N -0.291 115.470 115.700 0.102 0.000 2.597 139 S HA 0.194 4.665 4.470 0.001 0.000 0.224 139 S C -0.314 174.453 174.600 0.278 0.000 0.955 139 S CA -0.684 57.614 58.200 0.164 0.000 0.933 139 S CB 0.161 63.441 63.200 0.133 0.000 0.788 139 S HN 0.335 nan 8.310 nan 0.000 0.488 140 K N 0.554 121.137 120.400 0.306 0.000 2.331 140 K HA 0.609 4.929 4.320 0.001 0.000 0.238 140 K C -1.180 175.714 176.600 0.489 0.000 1.058 140 K CA -1.014 55.558 56.287 0.475 0.000 0.871 140 K CB 1.325 34.107 32.500 0.469 0.000 1.292 140 K HN -0.051 nan 8.250 nan 0.000 0.470 141 K N 0.347 121.037 120.400 0.482 0.000 2.513 141 K HA 0.568 4.889 4.320 0.001 0.000 0.251 141 K C -1.521 175.141 176.600 0.103 0.000 0.939 141 K CA -0.721 55.724 56.287 0.262 0.000 0.793 141 K CB 2.256 34.790 32.500 0.056 0.000 1.241 141 K HN 0.672 nan 8.250 nan 0.000 0.431 142 A N 1.688 124.468 122.820 -0.067 0.000 2.350 142 A HA 0.871 5.191 4.320 0.001 0.000 0.318 142 A C -1.288 176.325 177.584 0.049 0.000 1.132 142 A CA -0.803 51.139 52.037 -0.159 0.000 0.811 142 A CB 1.897 20.608 19.000 -0.483 0.000 1.313 142 A HN 0.432 nan 8.150 nan 0.000 0.454 143 V N 1.601 121.589 119.914 0.124 0.000 2.932 143 V HA 0.510 4.630 4.120 0.001 0.000 0.307 143 V C -1.424 174.817 176.094 0.245 0.000 1.147 143 V CA -0.703 61.699 62.300 0.170 0.000 0.951 143 V CB 1.871 33.795 31.823 0.168 0.000 1.031 143 V HN 0.820 nan 8.190 nan 0.000 0.426 144 L N 4.628 125.974 121.223 0.205 0.000 2.290 144 L HA 0.536 4.877 4.340 0.001 0.000 0.284 144 L C 0.313 177.171 176.870 -0.020 0.000 1.078 144 L CA 0.011 54.971 54.840 0.199 0.000 0.815 144 L CB 1.601 43.762 42.059 0.170 0.000 1.162 144 L HN 0.682 nan 8.230 nan 0.000 0.435 145 S N 5.090 120.718 115.700 -0.119 0.000 2.520 145 S HA 0.614 5.084 4.470 0.001 0.000 0.324 145 S C -0.452 173.794 174.600 -0.589 0.000 1.069 145 S CA -0.546 57.412 58.200 -0.402 0.000 1.121 145 S CB 0.086 62.989 63.200 -0.496 0.000 0.971 145 S HN 0.407 nan 8.310 nan 0.000 0.463 146 I N 3.928 124.126 120.570 -0.621 0.000 2.530 146 I HA 0.471 4.641 4.170 0.001 0.000 0.297 146 I C 0.305 176.119 176.117 -0.506 0.000 1.011 146 I CA -0.772 60.089 61.300 -0.732 0.000 1.107 146 I CB 2.407 39.989 38.000 -0.697 0.000 1.285 146 I HN 0.565 nan 8.210 nan 0.000 0.436 147 T N 0.770 115.082 114.554 -0.405 0.000 2.887 147 T HA 0.620 4.971 4.350 0.001 0.000 0.288 147 T C -0.563 173.992 174.700 -0.241 0.000 1.021 147 T CA -0.601 61.334 62.100 -0.274 0.000 1.000 147 T CB 2.229 71.019 68.868 -0.130 0.000 1.034 147 T HN 0.653 nan 8.240 nan 0.000 0.467 148 T N 0.288 114.720 114.554 -0.203 0.000 2.901 148 T HA 0.654 5.005 4.350 0.001 0.000 0.293 148 T C 1.296 175.978 174.700 -0.031 0.000 1.084 148 T CA 0.103 62.131 62.100 -0.121 0.000 1.008 148 T CB 1.265 70.069 68.868 -0.106 0.000 1.170 148 T HN 0.858 nan 8.240 nan 0.000 0.509 149 G N 1.056 109.856 108.800 -0.001 0.000 2.404 149 G HA2 0.301 4.261 3.960 0.001 0.000 0.213 149 G HA3 0.301 4.261 3.960 0.001 0.000 0.213 149 G C 0.851 175.853 174.900 0.169 0.000 1.189 149 G CA 0.489 45.607 45.100 0.031 0.000 0.796 149 G HN 0.980 nan 8.290 nan 0.000 0.532 150 G N 0.410 109.371 108.800 0.268 0.000 2.544 150 G HA2 0.390 4.350 3.960 0.001 0.000 0.242 150 G HA3 0.390 4.350 3.960 0.001 0.000 0.242 150 G C 0.451 175.606 174.900 0.425 0.000 1.247 150 G CA 0.540 45.848 45.100 0.346 0.000 0.840 150 G HN 0.708 nan 8.290 nan 0.000 0.578 151 S N 0.591 116.430 115.700 0.233 0.000 2.601 151 S HA 0.428 4.899 4.470 0.001 0.000 0.271 151 S C 1.687 176.285 174.600 -0.003 0.000 1.305 151 S CA -0.017 58.270 58.200 0.146 0.000 1.022 151 S CB 1.593 64.804 63.200 0.019 0.000 0.940 151 S HN 0.992 nan 8.310 nan 0.000 0.525 152 G N 1.022 109.562 108.800 -0.434 0.000 2.485 152 G HA2 -0.253 3.708 3.960 0.001 0.000 0.221 152 G HA3 -0.253 3.708 3.960 0.001 0.000 0.221 152 G C 1.567 176.252 174.900 -0.359 0.000 1.115 152 G CA 1.004 45.485 45.100 -1.031 0.000 0.751 152 G HN 0.863 nan 8.290 nan 0.000 0.567 153 S N 0.433 116.008 115.700 -0.208 0.000 2.368 153 S HA -0.111 4.360 4.470 0.001 0.000 0.225 153 S C 2.459 176.988 174.600 -0.118 0.000 1.030 153 S CA 1.551 59.673 58.200 -0.130 0.000 0.999 153 S CB -0.342 62.794 63.200 -0.107 0.000 0.844 153 S HN 0.397 nan 8.310 nan 0.000 0.459 154 M N -0.646 118.862 119.600 -0.154 0.000 2.446 154 M HA -0.039 4.441 4.480 0.001 0.000 0.263 154 M C 0.519 176.662 176.300 -0.261 0.000 1.066 154 M CA 1.228 56.365 55.300 -0.271 0.000 1.087 154 M CB -0.357 32.017 32.600 -0.378 0.000 1.406 154 M HN 0.391 nan 8.290 nan 0.000 0.459 155 Y N -0.211 120.119 120.300 0.051 0.000 2.696 155 Y HA 0.237 4.788 4.550 0.000 0.000 0.260 155 Y C 1.151 177.072 175.900 0.035 0.000 1.165 155 Y CA -0.998 57.172 58.100 0.117 0.000 1.189 155 Y CB 0.008 38.605 38.460 0.228 0.000 1.180 155 Y HN 0.068 nan 8.280 nan 0.000 0.538 156 S N -1.295 114.456 115.700 0.084 0.000 2.738 156 S HA 0.319 4.789 4.470 0.001 0.000 0.284 156 S C 1.144 175.768 174.600 0.041 0.000 1.146 156 S CA -0.723 57.502 58.200 0.041 0.000 0.997 156 S CB 0.760 63.952 63.200 -0.014 0.000 1.081 156 S HN 0.283 nan 8.310 nan 0.000 0.553 157 L N 0.441 121.680 121.223 0.027 0.000 2.261 157 L HA -0.140 4.201 4.340 0.001 0.000 0.216 157 L C 2.184 179.057 176.870 0.005 0.000 1.114 157 L CA 1.058 55.910 54.840 0.021 0.000 0.777 157 L CB -0.820 41.249 42.059 0.016 0.000 0.910 157 L HN 0.698 nan 8.230 nan 0.000 0.440 158 Q N 0.049 119.845 119.800 -0.008 0.000 2.378 158 Q HA 0.192 4.532 4.340 0.001 0.000 0.216 158 Q C 1.144 177.118 176.000 -0.043 0.000 0.892 158 Q CA 0.411 56.199 55.803 -0.024 0.000 0.931 158 Q CB 0.006 28.727 28.738 -0.028 0.000 1.086 158 Q HN 0.347 nan 8.270 nan 0.000 0.528 159 G N 1.964 110.735 108.800 -0.047 0.000 2.491 159 G HA2 0.124 4.085 3.960 0.001 0.000 0.238 159 G HA3 0.124 4.085 3.960 0.001 0.000 0.238 159 G C 0.801 175.631 174.900 -0.118 0.000 1.277 159 G CA -0.452 44.590 45.100 -0.096 0.000 0.851 159 G HN 0.141 nan 8.290 nan 0.000 0.573 160 I N 0.744 121.197 120.570 -0.196 0.000 2.248 160 I HA -0.205 3.965 4.170 0.001 0.000 0.248 160 I C 2.250 178.264 176.117 -0.172 0.000 1.107 160 I CA 1.730 62.906 61.300 -0.206 0.000 1.373 160 I CB -0.551 37.278 38.000 -0.285 0.000 1.055 160 I HN 0.699 nan 8.210 nan 0.000 0.418 161 H N 0.082 119.060 119.070 -0.154 0.000 2.470 161 H HA 0.322 4.879 4.556 0.001 0.000 0.289 161 H C 1.210 176.504 175.328 -0.057 0.000 1.033 161 H CA 0.282 56.239 56.048 -0.151 0.000 1.331 161 H CB -0.123 29.455 29.762 -0.307 0.000 1.414 161 H HN 0.494 nan 8.280 nan 0.000 0.545 162 G N 0.801 109.660 108.800 0.098 0.000 2.661 162 G HA2 -0.242 3.718 3.960 0.001 0.000 0.685 162 G HA3 -0.242 3.718 3.960 0.001 0.000 0.685 162 G C -1.206 173.803 174.900 0.181 0.000 1.298 162 G CA -0.451 44.705 45.100 0.094 0.000 0.855 162 G HN 0.324 nan 8.290 nan 0.000 0.560 163 D N 0.022 120.495 120.400 0.122 0.000 2.451 163 D HA 0.216 4.856 4.640 0.001 0.000 0.254 163 D C 1.665 178.073 176.300 0.180 0.000 1.204 163 D CA 0.256 54.335 54.000 0.131 0.000 0.896 163 D CB 0.836 41.677 40.800 0.069 0.000 1.136 163 D HN 0.591 nan 8.370 nan 0.000 0.499 164 M N 4.448 124.182 119.600 0.225 0.000 2.358 164 M HA -0.136 4.345 4.480 0.001 0.000 0.264 164 M C 1.163 177.545 176.300 0.137 0.000 1.064 164 M CA 1.376 56.785 55.300 0.182 0.000 1.093 164 M CB -0.228 32.470 32.600 0.163 0.000 1.401 164 M HN 0.377 nan 8.290 nan 0.000 0.440 165 N N -0.544 118.233 118.700 0.128 0.000 2.223 165 N HA -0.122 4.618 4.740 0.001 0.000 0.185 165 N C 1.620 177.229 175.510 0.165 0.000 1.016 165 N CA 1.624 54.752 53.050 0.129 0.000 0.863 165 N CB -0.140 38.403 38.487 0.093 0.000 0.983 165 N HN 0.330 nan 8.380 nan 0.000 0.429 166 V N 1.877 121.869 119.914 0.130 0.000 2.407 166 V HA -0.097 4.023 4.120 0.001 0.000 0.245 166 V C 2.285 178.497 176.094 0.196 0.000 1.041 166 V CA 0.908 63.285 62.300 0.128 0.000 1.040 166 V CB -0.199 31.659 31.823 0.058 0.000 0.671 166 V HN 0.211 nan 8.190 nan 0.000 0.455 167 I N -0.368 120.304 120.570 0.171 0.000 2.286 167 I HA -0.240 3.930 4.170 0.001 0.000 0.248 167 I C 2.211 178.435 176.117 0.179 0.000 1.115 167 I CA 1.619 63.024 61.300 0.176 0.000 1.392 167 I CB -0.268 37.837 38.000 0.175 0.000 1.065 167 I HN 0.272 nan 8.210 nan 0.000 0.418 168 L N -0.225 121.102 121.223 0.175 0.000 2.376 168 L HA -0.180 4.161 4.340 0.001 0.000 0.219 168 L C 2.389 179.372 176.870 0.187 0.000 1.133 168 L CA 0.683 55.618 54.840 0.157 0.000 0.816 168 L CB -0.451 41.689 42.059 0.136 0.000 0.933 168 L HN 0.533 nan 8.230 nan 0.000 0.449 169 W N 2.712 124.064 121.300 0.086 0.000 2.354 169 W HA -0.145 4.515 4.660 -0.000 0.000 0.315 169 W C -0.838 175.739 176.519 0.097 0.000 1.206 169 W CA 1.469 58.877 57.345 0.105 0.000 1.290 169 W CB -1.402 28.105 29.460 0.079 0.000 1.152 169 W HN 0.095 nan 8.180 nan 0.000 0.489 170 P HA -0.155 nan 4.420 nan 0.000 0.220 170 P C 1.611 178.767 177.300 -0.239 0.000 1.148 170 P CA 1.993 64.998 63.100 -0.159 0.000 0.803 170 P CB -0.262 31.448 31.700 0.018 0.000 0.782 171 I N -1.306 119.170 120.570 -0.157 0.000 2.339 171 I HA -0.163 4.007 4.170 0.001 0.000 0.245 171 I C 2.555 178.558 176.117 -0.189 0.000 1.096 171 I CA 1.255 62.442 61.300 -0.188 0.000 1.408 171 I CB -0.603 37.346 38.000 -0.084 0.000 1.092 171 I HN -0.143 nan 8.210 nan 0.000 0.423 172 Q N -0.091 119.650 119.800 -0.098 0.000 2.079 172 Q HA -0.179 4.161 4.340 0.001 0.000 0.200 172 Q C 2.419 178.347 176.000 -0.119 0.000 0.974 172 Q CA 2.043 57.852 55.803 0.011 0.000 0.840 172 Q CB -0.033 28.815 28.738 0.184 0.000 0.898 172 Q HN 0.422 nan 8.270 nan 0.000 0.430 173 S N -0.961 114.492 115.700 -0.412 0.000 2.387 173 S HA 0.007 4.477 4.470 0.001 0.000 0.221 173 S C 1.886 176.291 174.600 -0.324 0.000 1.041 173 S CA 0.915 58.742 58.200 -0.622 0.000 0.959 173 S CB -0.304 62.081 63.200 -1.358 0.000 0.843 173 S HN 0.457 nan 8.310 nan 0.000 0.488 174 G N 1.330 109.898 108.800 -0.388 0.000 2.394 174 G HA2 0.034 3.995 3.960 0.001 0.000 0.215 174 G HA3 0.034 3.995 3.960 0.001 0.000 0.215 174 G C 1.395 176.090 174.900 -0.341 0.000 1.165 174 G CA 0.879 45.796 45.100 -0.305 0.000 0.784 174 G HN 0.545 nan 8.290 nan 0.000 0.535 175 I N -0.260 120.111 120.570 -0.331 0.000 2.499 175 I HA 0.115 4.285 4.170 0.001 0.000 0.243 175 I C 2.613 178.688 176.117 -0.070 0.000 1.085 175 I CA 0.242 61.329 61.300 -0.355 0.000 1.422 175 I CB -0.205 37.338 38.000 -0.762 0.000 1.165 175 I HN 0.065 nan 8.210 nan 0.000 0.440 176 L N -0.018 121.186 121.223 -0.031 0.000 1.993 176 L HA -0.202 4.139 4.340 0.001 0.000 0.206 176 L C 2.782 179.819 176.870 0.278 0.000 1.074 176 L CA 1.577 56.588 54.840 0.285 0.000 0.746 176 L CB -0.901 41.273 42.059 0.192 0.000 0.896 176 L HN 0.277 nan 8.230 nan 0.000 0.435 177 H N -0.369 118.636 119.070 -0.108 0.000 2.421 177 H HA -0.215 4.342 4.556 0.001 0.000 0.298 177 H C 1.871 177.026 175.328 -0.289 0.000 1.087 177 H CA 1.222 57.099 56.048 -0.286 0.000 1.330 177 H CB -0.180 29.024 29.762 -0.929 0.000 1.388 177 H HN 0.209 nan 8.280 nan 0.000 0.526 178 F N -0.110 119.494 119.950 -0.577 0.000 2.192 178 F HA -0.256 4.271 4.527 -0.000 0.000 0.301 178 F C 1.933 177.293 175.800 -0.733 0.000 1.079 178 F CA 1.434 58.832 58.000 -1.004 0.000 1.303 178 F CB -0.415 38.080 39.000 -0.841 0.000 1.024 178 F HN 0.238 nan 8.300 nan 0.000 0.494 179 C N 0.017 119.068 119.300 -0.415 0.000 2.697 179 C HA 0.464 4.924 4.460 0.001 0.000 0.267 179 C C 2.007 176.621 174.990 -0.627 0.000 1.278 179 C CA 0.630 59.302 59.018 -0.576 0.000 1.708 179 C CB -0.799 26.572 27.740 -0.615 0.000 1.860 179 C HN 0.860 nan 8.230 nan 0.000 0.589 180 G N -0.031 108.465 108.800 -0.508 0.000 2.238 180 G HA2 -0.215 3.745 3.960 0.001 0.000 0.217 180 G HA3 -0.215 3.745 3.960 0.001 0.000 0.217 180 G C 0.054 174.887 174.900 -0.113 0.000 0.996 180 G CA -0.492 44.385 45.100 -0.373 0.000 0.632 180 G HN 0.283 nan 8.290 nan 0.000 0.503 181 F N 2.315 122.288 119.950 0.038 0.000 2.623 181 F HA 0.269 4.797 4.527 0.001 0.000 0.386 181 F C 1.373 177.314 175.800 0.235 0.000 1.068 181 F CA 0.505 58.606 58.000 0.169 0.000 1.265 181 F CB 0.377 39.511 39.000 0.224 0.000 1.026 181 F HN 0.216 nan 8.300 nan 0.000 0.568 182 Q N 2.410 122.470 119.800 0.433 0.000 2.307 182 Q HA 0.295 4.635 4.340 0.001 0.000 0.261 182 Q C -0.794 175.382 176.000 0.292 0.000 1.051 182 Q CA -0.316 55.677 55.803 0.317 0.000 0.911 182 Q CB 0.802 29.637 28.738 0.162 0.000 1.227 182 Q HN 0.375 nan 8.270 nan 0.000 0.418 183 V N 5.461 125.576 119.914 0.336 0.000 2.432 183 V HA 0.258 4.378 4.120 0.001 0.000 0.275 183 V C 0.224 176.430 176.094 0.187 0.000 1.043 183 V CA -0.449 62.020 62.300 0.282 0.000 0.925 183 V CB 0.575 32.639 31.823 0.401 0.000 0.985 183 V HN 0.644 nan 8.190 nan 0.000 0.466 184 L N 3.272 124.575 121.223 0.134 0.000 2.416 184 L HA 0.490 4.830 4.340 0.001 0.000 0.262 184 L C 0.643 177.571 176.870 0.096 0.000 1.093 184 L CA -0.843 54.055 54.840 0.097 0.000 0.801 184 L CB 0.770 42.881 42.059 0.087 0.000 1.191 184 L HN 0.599 nan 8.230 nan 0.000 0.459 185 E N 1.958 122.203 120.200 0.076 0.000 2.529 185 E HA 0.019 4.369 4.350 0.001 0.000 0.259 185 E C -2.222 174.419 176.600 0.069 0.000 0.966 185 E CA -1.438 55.002 56.400 0.065 0.000 0.937 185 E CB -0.218 29.517 29.700 0.058 0.000 0.923 185 E HN 0.265 nan 8.360 nan 0.000 0.468 186 P HA -0.047 nan 4.420 nan 0.000 0.268 186 P C -0.714 176.561 177.300 -0.041 0.000 1.204 186 P CA -0.118 62.984 63.100 0.003 0.000 0.768 186 P CB 0.554 32.240 31.700 -0.023 0.000 0.842 187 Q N 2.821 122.555 119.800 -0.111 0.000 2.369 187 Q HA 0.247 4.587 4.340 0.001 0.000 0.247 187 Q C -0.954 174.864 176.000 -0.304 0.000 1.083 187 Q CA 0.311 55.986 55.803 -0.214 0.000 0.905 187 Q CB -0.680 27.761 28.738 -0.494 0.000 1.305 187 Q HN 0.390 nan 8.270 nan 0.000 0.465 188 L N 3.914 124.998 121.223 -0.232 0.000 2.265 188 L HA 0.452 4.792 4.340 0.001 0.000 0.289 188 L C -0.274 176.395 176.870 -0.335 0.000 1.033 188 L CA -0.518 54.107 54.840 -0.359 0.000 0.814 188 L CB 1.427 43.293 42.059 -0.321 0.000 1.203 188 L HN 0.481 nan 8.230 nan 0.000 0.423 189 T N 2.397 116.706 114.554 -0.409 0.000 3.042 189 T HA 0.375 4.725 4.350 0.001 0.000 0.356 189 T C -0.376 174.160 174.700 -0.274 0.000 1.233 189 T CA -0.398 61.545 62.100 -0.262 0.000 1.038 189 T CB -0.164 68.576 68.868 -0.213 0.000 1.089 189 T HN 0.128 nan 8.240 nan 0.000 0.531 190 Y N 1.881 122.141 120.300 -0.067 0.000 2.336 190 Y HA 0.223 4.773 4.550 0.000 0.000 0.331 190 Y C 1.489 177.377 175.900 -0.020 0.000 1.211 190 Y CA -0.274 57.817 58.100 -0.014 0.000 1.346 190 Y CB 0.562 39.052 38.460 0.050 0.000 1.271 190 Y HN 0.833 nan 8.280 nan 0.000 0.538 191 S N 0.698 116.505 115.700 0.179 0.000 3.410 191 S HA -0.276 4.194 4.470 0.001 0.000 0.369 191 S C 0.883 175.472 174.600 -0.019 0.000 0.961 191 S CA 0.456 58.732 58.200 0.127 0.000 1.248 191 S CB -1.723 61.634 63.200 0.262 0.000 0.914 191 S HN 0.706 nan 8.310 nan 0.000 0.497 192 I N 1.595 122.083 120.570 -0.137 0.000 2.423 192 I HA 0.061 4.231 4.170 0.001 0.000 0.254 192 I C 2.092 178.043 176.117 -0.277 0.000 1.151 192 I CA 1.498 62.627 61.300 -0.286 0.000 1.421 192 I CB -0.961 36.794 38.000 -0.408 0.000 1.079 192 I HN 0.686 nan 8.210 nan 0.000 0.431 193 G N -1.769 106.862 108.800 -0.280 0.000 3.279 193 G HA2 -0.071 3.889 3.960 0.001 0.000 0.230 193 G HA3 -0.071 3.889 3.960 0.001 0.000 0.230 193 G C 0.609 175.168 174.900 -0.569 0.000 1.230 193 G CA 0.203 45.076 45.100 -0.379 0.000 0.891 193 G HN 0.614 nan 8.290 nan 0.000 0.518 194 H N -1.815 117.213 119.070 -0.070 0.000 3.650 194 H HA 0.148 4.704 4.556 0.000 0.000 0.260 194 H C 0.082 175.374 175.328 -0.061 0.000 1.194 194 H CA -0.329 55.688 56.048 -0.051 0.000 1.135 194 H CB 0.962 30.704 29.762 -0.033 0.000 1.612 194 H HN 0.115 nan 8.280 nan 0.000 0.703 195 T N 3.888 118.427 114.554 -0.025 0.000 2.737 195 T HA 0.139 4.489 4.350 0.001 0.000 0.296 195 T C -2.396 172.272 174.700 -0.054 0.000 0.922 195 T CA -1.317 60.750 62.100 -0.055 0.000 1.079 195 T CB 0.925 69.707 68.868 -0.144 0.000 0.892 195 T HN 0.023 nan 8.240 nan 0.000 0.514 196 P HA -0.013 nan 4.420 nan 0.000 0.261 196 P C 0.790 178.077 177.300 -0.022 0.000 1.165 196 P CA 0.075 63.166 63.100 -0.014 0.000 0.759 196 P CB 0.337 32.034 31.700 -0.005 0.000 0.772 197 A N 3.890 126.702 122.820 -0.013 0.000 1.909 197 A HA -0.325 3.996 4.320 0.001 0.000 0.221 197 A C 1.988 179.579 177.584 0.011 0.000 1.223 197 A CA 2.598 54.633 52.037 -0.002 0.000 0.658 197 A CB -1.507 17.496 19.000 0.005 0.000 0.831 197 A HN 0.541 nan 8.150 nan 0.000 0.462 198 D N -1.158 119.248 120.400 0.011 0.000 2.219 198 D HA 0.094 4.735 4.640 0.001 0.000 0.205 198 D C 2.068 178.381 176.300 0.021 0.000 0.970 198 D CA 1.201 55.212 54.000 0.019 0.000 0.851 198 D CB -0.146 40.663 40.800 0.015 0.000 0.943 198 D HN 0.439 nan 8.370 nan 0.000 0.488 199 A N 0.278 123.101 122.820 0.006 0.000 1.898 199 A HA -0.127 4.193 4.320 0.001 0.000 0.216 199 A C 2.107 179.693 177.584 0.003 0.000 1.181 199 A CA 0.942 52.980 52.037 0.001 0.000 0.620 199 A CB -0.328 18.662 19.000 -0.017 0.000 0.819 199 A HN 0.141 nan 8.150 nan 0.000 0.442 200 R N -0.731 119.758 120.500 -0.020 0.000 2.152 200 R HA -0.116 4.224 4.340 0.001 0.000 0.232 200 R C 1.719 178.134 176.300 0.192 0.000 1.117 200 R CA 1.405 57.501 56.100 -0.007 0.000 0.981 200 R CB -0.561 29.694 30.300 -0.075 0.000 0.870 200 R HN 0.499 nan 8.270 nan 0.000 0.451 201 I N 1.206 121.855 120.570 0.130 0.000 2.252 201 I HA -0.275 3.896 4.170 0.001 0.000 0.245 201 I C 2.495 178.684 176.117 0.120 0.000 1.102 201 I CA 1.434 62.809 61.300 0.126 0.000 1.385 201 I CB -0.495 37.551 38.000 0.077 0.000 1.064 201 I HN 0.069 nan 8.210 nan 0.000 0.414 202 Q N 0.594 120.450 119.800 0.093 0.000 2.002 202 Q HA -0.187 4.153 4.340 0.001 0.000 0.204 202 Q C 2.508 178.578 176.000 0.115 0.000 0.988 202 Q CA 1.897 57.750 55.803 0.083 0.000 0.843 202 Q CB -0.961 27.812 28.738 0.058 0.000 0.908 202 Q HN 0.484 nan 8.270 nan 0.000 0.420 203 I N 0.676 121.322 120.570 0.128 0.000 2.143 203 I HA -0.327 3.843 4.170 0.001 0.000 0.245 203 I C 2.345 178.609 176.117 0.246 0.000 1.068 203 I CA 1.016 62.418 61.300 0.170 0.000 1.326 203 I CB -0.480 37.617 38.000 0.162 0.000 1.028 203 I HN 0.124 nan 8.210 nan 0.000 0.412 204 L N 0.648 122.042 121.223 0.284 0.000 2.012 204 L HA -0.248 4.093 4.340 0.001 0.000 0.210 204 L C 2.487 179.465 176.870 0.181 0.000 1.073 204 L CA 2.079 57.044 54.840 0.209 0.000 0.748 204 L CB -0.870 41.269 42.059 0.134 0.000 0.891 204 L HN 0.276 nan 8.230 nan 0.000 0.431 205 E N -1.175 119.105 120.200 0.135 0.000 2.230 205 E HA -0.028 4.323 4.350 0.001 0.000 0.192 205 E C 2.133 178.793 176.600 0.100 0.000 0.987 205 E CA 0.989 57.443 56.400 0.090 0.000 0.841 205 E CB -0.473 29.265 29.700 0.063 0.000 0.783 205 E HN 0.383 nan 8.360 nan 0.000 0.481 206 G N 0.689 109.570 108.800 0.135 0.000 2.418 206 G HA2 -0.294 3.666 3.960 0.001 0.000 0.217 206 G HA3 -0.294 3.666 3.960 0.001 0.000 0.217 206 G C 1.473 176.496 174.900 0.204 0.000 1.158 206 G CA 0.687 45.871 45.100 0.140 0.000 0.771 206 G HN 0.479 nan 8.290 nan 0.000 0.545 207 W N 1.564 122.866 121.300 0.003 0.000 2.335 207 W HA -0.118 4.543 4.660 0.000 0.000 0.311 207 W C 2.387 178.882 176.519 -0.040 0.000 1.213 207 W CA 1.330 58.661 57.345 -0.023 0.000 1.274 207 W CB 0.103 29.540 29.460 -0.037 0.000 1.148 207 W HN 0.210 nan 8.180 nan 0.000 0.498 208 K N -0.033 120.332 120.400 -0.058 0.000 2.097 208 K HA -0.188 4.133 4.320 0.001 0.000 0.205 208 K C 2.060 178.576 176.600 -0.140 0.000 1.050 208 K CA 0.916 57.084 56.287 -0.199 0.000 0.938 208 K CB -0.359 32.079 32.500 -0.103 0.000 0.718 208 K HN -0.117 nan 8.250 nan 0.000 0.442 209 K N 1.758 122.133 120.400 -0.042 0.000 2.001 209 K HA -0.122 4.198 4.320 0.001 0.000 0.208 209 K C 2.098 178.681 176.600 -0.027 0.000 1.048 209 K CA 1.228 57.505 56.287 -0.017 0.000 0.932 209 K CB -0.242 32.272 32.500 0.024 0.000 0.715 209 K HN 0.077 nan 8.250 nan 0.000 0.437 210 R N 0.378 120.872 120.500 -0.010 0.000 2.096 210 R HA -0.121 4.220 4.340 0.001 0.000 0.240 210 R C 2.036 178.279 176.300 -0.094 0.000 1.139 210 R CA 1.279 57.376 56.100 -0.006 0.000 0.952 210 R CB -0.277 30.076 30.300 0.088 0.000 0.854 210 R HN 0.082 nan 8.270 nan 0.000 0.436 211 L N 1.656 122.718 121.223 -0.268 0.000 2.349 211 L HA -0.131 4.209 4.340 0.001 0.000 0.220 211 L C 1.886 178.662 176.870 -0.156 0.000 1.130 211 L CA 1.625 56.256 54.840 -0.348 0.000 0.791 211 L CB -0.973 40.710 42.059 -0.627 0.000 0.918 211 L HN 0.364 nan 8.230 nan 0.000 0.444 212 E N -0.121 120.032 120.200 -0.077 0.000 2.204 212 E HA -0.186 4.164 4.350 0.001 0.000 0.195 212 E C 0.556 177.210 176.600 0.091 0.000 0.990 212 E CA 1.098 57.508 56.400 0.017 0.000 0.821 212 E CB 0.003 29.709 29.700 0.009 0.000 0.750 212 E HN 0.602 nan 8.360 nan 0.000 0.477 213 N N -0.596 118.153 118.700 0.081 0.000 2.387 213 N HA 0.106 4.847 4.740 0.001 0.000 0.259 213 N C 0.594 176.192 175.510 0.147 0.000 1.369 213 N CA -0.109 53.017 53.050 0.126 0.000 0.867 213 N CB 0.622 39.162 38.487 0.087 0.000 1.341 213 N HN -0.044 nan 8.380 nan 0.000 0.495 214 I N 0.339 120.996 120.570 0.145 0.000 2.163 214 I HA -0.198 3.973 4.170 0.001 0.000 0.243 214 I C 1.702 177.965 176.117 0.243 0.000 1.085 214 I CA 1.442 62.825 61.300 0.138 0.000 1.347 214 I CB -0.054 37.969 38.000 0.039 0.000 1.044 214 I HN 0.511 nan 8.210 nan 0.000 0.408 215 W N 1.053 122.465 121.300 0.186 0.000 2.538 215 W HA -0.166 4.494 4.660 0.000 0.000 0.254 215 W C 0.833 177.433 176.519 0.134 0.000 1.249 215 W CA 1.098 58.566 57.345 0.206 0.000 1.253 215 W CB 0.025 29.651 29.460 0.276 0.000 1.130 215 W HN 0.279 nan 8.180 nan 0.000 0.618 216 D N 0.056 120.546 120.400 0.151 0.000 2.398 216 D HA 0.012 4.653 4.640 0.001 0.000 0.210 216 D C 0.328 176.634 176.300 0.010 0.000 1.094 216 D CA 0.221 54.252 54.000 0.052 0.000 0.839 216 D CB 0.063 40.927 40.800 0.107 0.000 0.963 216 D HN 0.238 nan 8.370 nan 0.000 0.506 217 E N 0.988 121.198 120.200 0.016 0.000 2.468 217 E HA 0.040 4.391 4.350 0.001 0.000 0.263 217 E C 0.003 176.597 176.600 -0.011 0.000 1.192 217 E CA 0.663 57.072 56.400 0.015 0.000 1.016 217 E CB 0.607 30.326 29.700 0.032 0.000 0.980 217 E HN -0.155 nan 8.360 nan 0.000 0.467 218 T N 2.812 117.371 114.554 0.009 0.000 2.795 218 T HA 0.316 4.666 4.350 0.001 0.000 0.282 218 T C -2.287 172.427 174.700 0.023 0.000 0.980 218 T CA -1.497 60.610 62.100 0.011 0.000 1.012 218 T CB 1.193 70.073 68.868 0.020 0.000 0.936 218 T HN 0.243 nan 8.240 nan 0.000 0.457 219 P HA 0.335 nan 4.420 nan 0.000 0.277 219 P C -0.144 177.186 177.300 0.049 0.000 1.240 219 P CA -0.741 62.393 63.100 0.056 0.000 0.798 219 P CB 0.467 32.218 31.700 0.086 0.000 0.979 220 L N 1.065 122.300 121.223 0.021 0.000 2.516 220 L HA -0.031 4.309 4.340 0.001 0.000 0.288 220 L C 0.660 177.429 176.870 -0.167 0.000 1.246 220 L CA 0.127 54.906 54.840 -0.101 0.000 0.844 220 L CB -0.337 41.591 42.059 -0.219 0.000 1.106 220 L HN 0.413 nan 8.230 nan 0.000 0.509 221 Y N 2.295 122.413 120.300 -0.302 0.000 2.327 221 Y HA 0.452 5.002 4.550 0.001 0.000 0.336 221 Y C -0.842 174.828 175.900 -0.384 0.000 1.035 221 Y CA -0.430 57.542 58.100 -0.214 0.000 1.165 221 Y CB 0.538 38.948 38.460 -0.083 0.000 1.181 221 Y HN 0.193 nan 8.280 nan 0.000 0.494 222 F N 3.953 123.459 119.950 -0.740 0.000 2.551 222 F HA 0.636 5.163 4.527 0.001 0.000 0.316 222 F C 0.139 175.524 175.800 -0.692 0.000 1.089 222 F CA -1.175 56.511 58.000 -0.524 0.000 0.915 222 F CB 1.511 40.227 39.000 -0.472 0.000 1.186 222 F HN 0.694 nan 8.300 nan 0.000 0.456 223 A N 4.125 126.929 122.820 -0.027 0.000 2.553 223 A HA 0.302 4.622 4.320 0.001 0.000 0.258 223 A C -2.426 175.292 177.584 0.225 0.000 1.069 223 A CA -0.818 51.308 52.037 0.150 0.000 0.767 223 A CB -0.959 18.308 19.000 0.444 0.000 0.997 223 A HN 0.392 nan 8.150 nan 0.000 0.512 224 P HA 0.071 nan 4.420 nan 0.000 0.268 224 P C 1.073 178.550 177.300 0.294 0.000 1.204 224 P CA 0.334 63.562 63.100 0.214 0.000 0.768 224 P CB 0.903 32.712 31.700 0.180 0.000 0.842 225 S N 1.328 117.159 115.700 0.219 0.000 2.465 225 S HA -0.189 4.281 4.470 0.001 0.000 0.241 225 S C 1.796 176.590 174.600 0.323 0.000 1.000 225 S CA 1.418 59.752 58.200 0.224 0.000 0.964 225 S CB -1.274 61.976 63.200 0.084 0.000 0.763 225 S HN 0.525 nan 8.310 nan 0.000 0.512 226 S N 1.376 117.208 115.700 0.219 0.000 2.474 226 S HA 0.047 4.518 4.470 0.001 0.000 0.235 226 S C 1.532 176.204 174.600 0.120 0.000 0.997 226 S CA 0.519 58.809 58.200 0.151 0.000 0.949 226 S CB -0.611 62.651 63.200 0.104 0.000 0.766 226 S HN 0.379 nan 8.310 nan 0.000 0.517 227 L N 0.389 121.683 121.223 0.118 0.000 2.465 227 L HA 0.406 4.746 4.340 0.001 0.000 0.224 227 L C -0.012 176.654 176.870 -0.341 0.000 1.145 227 L CA 0.628 55.368 54.840 -0.167 0.000 0.834 227 L CB -1.242 40.593 42.059 -0.372 0.000 0.944 227 L HN 0.338 nan 8.230 nan 0.000 0.451 228 F N -1.528 118.421 119.950 -0.002 0.000 2.538 228 F HA 0.337 4.864 4.527 -0.000 0.000 0.325 228 F C 0.521 176.329 175.800 0.014 0.000 1.066 228 F CA -1.325 56.679 58.000 0.007 0.000 0.946 228 F CB 1.010 40.036 39.000 0.043 0.000 1.199 228 F HN -0.246 nan 8.300 nan 0.000 0.473 229 D N 3.196 123.694 120.400 0.163 0.000 2.352 229 D HA 0.198 4.839 4.640 0.001 0.000 0.245 229 D C -0.008 176.279 176.300 -0.022 0.000 1.224 229 D CA 0.140 54.166 54.000 0.043 0.000 0.879 229 D CB 1.114 41.899 40.800 -0.026 0.000 1.057 229 D HN 0.395 nan 8.370 nan 0.000 0.491 230 L N 3.807 125.035 121.223 0.009 0.000 2.583 230 L HA 0.117 4.457 4.340 0.001 0.000 0.239 230 L C 0.118 176.816 176.870 -0.287 0.000 1.347 230 L CA -0.353 54.505 54.840 0.029 0.000 1.246 230 L CB -1.016 41.167 42.059 0.207 0.000 1.496 230 L HN 0.296 nan 8.230 nan 0.000 0.413 231 N N -2.001 116.187 118.700 -0.854 0.000 2.591 231 N HA 0.181 4.921 4.740 0.001 0.000 0.263 231 N C 0.048 174.963 175.510 -0.991 0.000 1.308 231 N CA -0.893 51.710 53.050 -0.745 0.000 0.837 231 N CB 0.601 38.943 38.487 -0.241 0.000 1.548 231 N HN -0.091 nan 8.380 nan 0.000 0.493 232 F N 0.195 119.854 119.950 -0.484 0.000 2.186 232 F HA 0.024 4.551 4.527 0.000 0.000 0.299 232 F C 2.351 178.083 175.800 -0.113 0.000 1.090 232 F CA 1.308 59.226 58.000 -0.136 0.000 1.307 232 F CB 0.133 39.193 39.000 0.101 0.000 1.019 232 F HN 0.750 nan 8.300 nan 0.000 0.489 233 Q N -0.023 119.805 119.800 0.045 0.000 2.135 233 Q HA -0.190 4.150 4.340 0.001 0.000 0.204 233 Q C 1.881 177.824 176.000 -0.094 0.000 0.981 233 Q CA 1.478 57.289 55.803 0.012 0.000 0.856 233 Q CB -0.270 28.476 28.738 0.013 0.000 0.902 233 Q HN 0.439 nan 8.270 nan 0.000 0.425 234 A N -0.792 121.927 122.820 -0.169 0.000 2.251 234 A HA 0.303 4.623 4.320 0.001 0.000 0.209 234 A C 1.346 178.828 177.584 -0.170 0.000 1.187 234 A CA 0.709 52.655 52.037 -0.152 0.000 0.823 234 A CB -0.310 18.602 19.000 -0.146 0.000 0.846 234 A HN 0.568 nan 8.150 nan 0.000 0.486 235 G N -1.722 106.923 108.800 -0.258 0.000 2.166 235 G HA2 -0.308 3.653 3.960 0.001 0.000 0.260 235 G HA3 -0.308 3.653 3.960 0.001 0.000 0.260 235 G C 0.416 175.334 174.900 0.030 0.000 0.986 235 G CA 0.111 45.089 45.100 -0.204 0.000 0.683 235 G HN 0.959 nan 8.290 nan 0.000 0.527 236 F N -2.131 117.799 119.950 -0.033 0.000 3.090 236 F HA -0.207 4.320 4.527 0.001 0.000 0.282 236 F C 1.285 177.167 175.800 0.137 0.000 0.923 236 F CA 0.969 59.002 58.000 0.055 0.000 0.977 236 F CB -1.668 37.352 39.000 0.034 0.000 0.954 236 F HN 0.406 nan 8.300 nan 0.000 0.695 237 L N 0.048 121.374 121.223 0.171 0.000 2.418 237 L HA 0.267 4.608 4.340 0.001 0.000 0.265 237 L C 1.067 178.020 176.870 0.139 0.000 1.143 237 L CA -0.608 54.328 54.840 0.159 0.000 0.809 237 L CB 0.770 42.855 42.059 0.044 0.000 1.124 237 L HN 0.161 nan 8.230 nan 0.000 0.456 238 M N 2.055 121.652 119.600 -0.004 0.000 2.248 238 M HA -0.045 4.436 4.480 0.001 0.000 0.343 238 M C 0.129 176.319 176.300 -0.184 0.000 1.243 238 M CA 0.491 55.584 55.300 -0.345 0.000 1.025 238 M CB 0.214 32.557 32.600 -0.428 0.000 1.759 238 M HN 0.377 nan 8.290 nan 0.000 0.452 239 K N 3.607 123.889 120.400 -0.196 0.000 2.489 239 K HA -0.077 4.243 4.320 0.001 0.000 0.278 239 K C 0.925 177.467 176.600 -0.097 0.000 1.000 239 K CA 0.147 56.370 56.287 -0.107 0.000 1.012 239 K CB 0.543 32.990 32.500 -0.088 0.000 0.903 239 K HN 0.578 nan 8.250 nan 0.000 0.485 240 K N 3.114 123.474 120.400 -0.066 0.000 2.052 240 K HA -0.280 4.040 4.320 0.001 0.000 0.215 240 K C 1.627 178.193 176.600 -0.055 0.000 1.053 240 K CA 2.178 58.432 56.287 -0.055 0.000 0.934 240 K CB 0.119 32.595 32.500 -0.040 0.000 0.717 240 K HN 0.681 nan 8.250 nan 0.000 0.450 241 E N 0.456 120.626 120.200 -0.050 0.000 2.077 241 E HA -0.160 4.190 4.350 0.001 0.000 0.193 241 E C 2.138 178.707 176.600 -0.052 0.000 0.989 241 E CA 1.459 57.833 56.400 -0.042 0.000 0.800 241 E CB -0.772 28.909 29.700 -0.032 0.000 0.746 241 E HN 0.196 nan 8.360 nan 0.000 0.452 242 V N 2.253 122.123 119.914 -0.073 0.000 2.255 242 V HA -0.304 3.816 4.120 0.001 0.000 0.247 242 V C 2.747 178.785 176.094 -0.094 0.000 1.051 242 V CA 2.368 64.613 62.300 -0.093 0.000 1.018 242 V CB -0.874 30.858 31.823 -0.151 0.000 0.641 242 V HN 0.249 nan 8.190 nan 0.000 0.445 243 Q N -0.398 119.339 119.800 -0.104 0.000 2.217 243 Q HA -0.273 4.067 4.340 0.001 0.000 0.209 243 Q C 1.990 177.953 176.000 -0.061 0.000 0.988 243 Q CA 1.883 57.633 55.803 -0.089 0.000 0.878 243 Q CB -0.312 28.377 28.738 -0.082 0.000 0.909 243 Q HN 0.682 nan 8.270 nan 0.000 0.424 244 D N 0.606 120.975 120.400 -0.051 0.000 2.120 244 D HA -0.126 4.514 4.640 0.001 0.000 0.202 244 D C 1.356 177.636 176.300 -0.033 0.000 0.972 244 D CA 1.075 55.053 54.000 -0.038 0.000 0.837 244 D CB -0.215 40.566 40.800 -0.032 0.000 0.989 244 D HN 0.496 nan 8.370 nan 0.000 0.469 245 E N 0.776 120.956 120.200 -0.033 0.000 2.461 245 E HA -0.082 4.269 4.350 0.001 0.000 0.196 245 E C 0.552 177.138 176.600 -0.023 0.000 1.129 245 E CA 0.579 56.964 56.400 -0.025 0.000 0.902 245 E CB 0.075 29.761 29.700 -0.022 0.000 0.963 245 E HN 0.160 nan 8.360 nan 0.000 0.503 246 E N 0.536 120.718 120.200 -0.030 0.000 2.571 246 E HA 0.092 4.442 4.350 0.001 0.000 0.222 246 E C 1.089 177.674 176.600 -0.025 0.000 0.904 246 E CA -0.040 56.346 56.400 -0.024 0.000 1.157 246 E CB 0.353 30.033 29.700 -0.033 0.000 1.158 246 E HN 0.175 nan 8.360 nan 0.000 0.540 247 K N 1.729 122.111 120.400 -0.030 0.000 2.211 247 K HA -0.106 4.214 4.320 0.001 0.000 0.204 247 K C 0.649 177.231 176.600 -0.030 0.000 1.047 247 K CA 1.426 57.695 56.287 -0.031 0.000 0.935 247 K CB 0.005 32.487 32.500 -0.030 0.000 0.728 247 K HN 0.032 nan 8.250 nan 0.000 0.452 248 N N 0.662 119.347 118.700 -0.025 0.000 2.761 248 N HA 0.078 4.818 4.740 0.001 0.000 0.317 248 N C -1.102 174.397 175.510 -0.018 0.000 1.546 248 N CA -0.290 52.745 53.050 -0.024 0.000 1.015 248 N CB 0.591 39.066 38.487 -0.019 0.000 1.343 248 N HN -0.203 nan 8.380 nan 0.000 0.504 249 K N 0.284 120.672 120.400 -0.019 0.000 2.397 249 K HA 0.220 4.541 4.320 0.001 0.000 0.253 249 K C 0.412 176.988 176.600 -0.040 0.000 0.932 249 K CA -0.520 55.767 56.287 0.000 0.000 0.795 249 K CB 3.029 35.546 32.500 0.028 0.000 1.159 249 K HN 0.083 nan 8.250 nan 0.000 0.424 250 K N 1.661 122.013 120.400 -0.079 0.000 2.026 250 K HA -0.013 4.308 4.320 0.001 0.000 0.208 250 K C -0.118 176.217 176.600 -0.443 0.000 1.048 250 K CA 1.551 57.632 56.287 -0.345 0.000 0.929 250 K CB 0.112 32.258 32.500 -0.589 0.000 0.713 250 K HN 0.343 nan 8.250 nan 0.000 0.439 251 F N 0.350 120.298 119.950 -0.003 0.000 2.450 251 F HA 0.378 4.905 4.527 0.000 0.000 0.332 251 F C 1.093 176.904 175.800 0.018 0.000 1.093 251 F CA -1.048 56.957 58.000 0.007 0.000 1.003 251 F CB 1.114 40.113 39.000 -0.000 0.000 1.151 251 F HN 0.008 nan 8.300 nan 0.000 0.474 252 G N 1.566 110.490 108.800 0.208 0.000 2.794 252 G HA2 0.081 4.042 3.960 0.001 0.000 0.249 252 G HA3 0.081 4.042 3.960 0.001 0.000 0.249 252 G C 0.722 175.733 174.900 0.185 0.000 1.236 252 G CA -0.500 44.698 45.100 0.164 0.000 0.880 252 G HN 0.569 nan 8.290 nan 0.000 0.586 253 L N 0.182 121.527 121.223 0.202 0.000 2.313 253 L HA 0.162 4.503 4.340 0.001 0.000 0.214 253 L C 1.701 178.784 176.870 0.355 0.000 1.119 253 L CA 1.629 56.650 54.840 0.301 0.000 0.809 253 L CB -1.814 40.461 42.059 0.361 0.000 0.933 253 L HN 0.914 nan 8.230 nan 0.000 0.449 254 S N -3.991 111.841 115.700 0.220 0.000 2.653 254 S HA 0.148 4.618 4.470 0.001 0.000 0.264 254 S C 0.470 175.007 174.600 -0.104 0.000 1.070 254 S CA -0.139 58.127 58.200 0.111 0.000 0.885 254 S CB 0.557 63.868 63.200 0.185 0.000 1.157 254 S HN -0.311 nan 8.310 nan 0.000 0.479 255 V N 1.278 120.998 119.914 -0.323 0.000 2.515 255 V HA 0.087 4.208 4.120 0.001 0.000 0.250 255 V C 2.523 178.120 176.094 -0.829 0.000 1.058 255 V CA 2.604 64.606 62.300 -0.498 0.000 1.064 255 V CB -1.301 30.292 31.823 -0.384 0.000 0.675 255 V HN 1.041 nan 8.190 nan 0.000 0.461 256 G N -1.714 106.152 108.800 -1.558 0.000 2.545 256 G HA2 -0.073 3.888 3.960 0.001 0.000 0.212 256 G HA3 -0.073 3.888 3.960 0.001 0.000 0.212 256 G C 0.807 175.432 174.900 -0.458 0.000 1.144 256 G CA -0.019 44.351 45.100 -1.217 0.000 0.813 256 G HN 0.589 nan 8.290 nan 0.000 0.531 257 H N 1.047 120.040 119.070 -0.129 0.000 2.483 257 H HA 0.172 4.728 4.556 0.000 0.000 0.224 257 H C 1.020 176.339 175.328 -0.014 0.000 1.690 257 H CA -0.379 55.666 56.048 -0.004 0.000 1.217 257 H CB -0.460 29.384 29.762 0.136 0.000 1.619 257 H HN 0.597 nan 8.280 nan 0.000 0.528 258 H N 0.122 119.193 119.070 0.002 0.000 2.551 258 H HA 0.036 4.593 4.556 0.001 0.000 0.266 258 H C 0.987 176.334 175.328 0.030 0.000 0.977 258 H CA -0.031 56.019 56.048 0.004 0.000 1.163 258 H CB 0.344 30.074 29.762 -0.052 0.000 1.381 258 H HN 0.329 nan 8.280 nan 0.000 0.581 259 L N 0.342 121.336 121.223 -0.381 0.000 4.312 259 L HA -0.300 4.040 4.340 0.001 0.000 0.427 259 L C 1.412 178.169 176.870 -0.188 0.000 1.149 259 L CA 0.828 55.528 54.840 -0.233 0.000 0.978 259 L CB -1.834 40.178 42.059 -0.078 0.000 1.963 259 L HN 0.710 nan 8.230 nan 0.000 0.970 260 G N -1.174 107.487 108.800 -0.231 0.000 2.159 260 G HA2 -0.289 3.671 3.960 0.001 0.000 0.256 260 G HA3 -0.289 3.671 3.960 0.001 0.000 0.256 260 G C 0.481 175.445 174.900 0.107 0.000 0.977 260 G CA 0.944 46.080 45.100 0.061 0.000 0.652 260 G HN 0.496 nan 8.290 nan 0.000 0.531 261 K N -0.072 120.386 120.400 0.097 0.000 2.762 261 K HA 0.656 4.976 4.320 0.001 0.000 0.292 261 K C 0.504 177.156 176.600 0.086 0.000 1.008 261 K CA -0.400 55.917 56.287 0.049 0.000 1.142 261 K CB 0.380 32.882 32.500 0.003 0.000 1.490 261 K HN 0.063 nan 8.250 nan 0.000 0.581 262 S N 0.781 116.499 115.700 0.031 0.000 2.545 262 S HA 0.267 4.737 4.470 0.001 0.000 0.275 262 S C 0.194 174.914 174.600 0.201 0.000 1.299 262 S CA -0.578 57.672 58.200 0.084 0.000 1.048 262 S CB 0.144 63.364 63.200 0.033 0.000 0.938 262 S HN 0.245 nan 8.310 nan 0.000 0.496 263 I N 4.805 125.464 120.570 0.149 0.000 2.634 263 I HA 0.171 4.341 4.170 0.001 0.000 0.284 263 I C -2.004 174.211 176.117 0.163 0.000 1.124 263 I CA -2.006 59.371 61.300 0.128 0.000 1.417 263 I CB 0.452 38.468 38.000 0.027 0.000 1.396 263 I HN 0.338 nan 8.210 nan 0.000 0.571 264 P HA 0.076 nan 4.420 nan 0.000 0.271 264 P C -0.482 176.787 177.300 -0.053 0.000 1.216 264 P CA -0.215 62.849 63.100 -0.059 0.000 0.771 264 P CB 0.278 31.921 31.700 -0.096 0.000 0.864 265 T N 2.857 117.352 114.554 -0.099 0.000 2.933 265 T HA -0.035 4.315 4.350 0.001 0.000 0.306 265 T C 0.298 174.978 174.700 -0.034 0.000 1.045 265 T CA 0.552 62.623 62.100 -0.047 0.000 1.143 265 T CB -0.564 68.270 68.868 -0.057 0.000 1.003 265 T HN 0.521 nan 8.240 nan 0.000 0.540 266 D N 1.708 122.108 120.400 0.000 0.000 2.686 266 D HA -0.179 4.461 4.640 0.001 0.000 0.235 266 D C 1.028 177.335 176.300 0.011 0.000 1.160 266 D CA 0.691 54.701 54.000 0.016 0.000 0.645 266 D CB -1.118 39.691 40.800 0.015 0.000 1.039 266 D HN 0.765 nan 8.370 nan 0.000 0.423 267 N N -0.069 118.641 118.700 0.016 0.000 2.270 267 N HA -0.160 4.580 4.740 0.001 0.000 0.181 267 N C 1.324 176.837 175.510 0.006 0.000 1.016 267 N CA 1.152 54.211 53.050 0.015 0.000 0.870 267 N CB 0.226 38.736 38.487 0.038 0.000 0.979 267 N HN 0.108 nan 8.380 nan 0.000 0.431 268 Q N -0.647 119.187 119.800 0.056 0.000 2.319 268 Q HA 0.259 4.599 4.340 0.001 0.000 0.202 268 Q C 1.148 177.182 176.000 0.057 0.000 0.896 268 Q CA 0.218 56.066 55.803 0.074 0.000 0.942 268 Q CB 0.688 29.536 28.738 0.182 0.000 1.083 268 Q HN 0.542 nan 8.270 nan 0.000 0.510 269 I N -0.795 119.804 120.570 0.047 0.000 3.883 269 I HA 0.047 4.218 4.170 0.001 0.000 0.305 269 I C 0.159 176.298 176.117 0.036 0.000 1.247 269 I CA 0.388 61.717 61.300 0.049 0.000 1.350 269 I CB 0.665 38.706 38.000 0.067 0.000 1.194 269 I HN -0.238 nan 8.210 nan 0.000 0.441 270 K N 1.411 121.824 120.400 0.021 0.000 2.371 270 K HA 0.655 4.975 4.320 0.001 0.000 0.251 270 K C -0.576 176.025 176.600 0.002 0.000 0.934 270 K CA -0.481 55.814 56.287 0.014 0.000 0.798 270 K CB 2.243 34.748 32.500 0.008 0.000 1.204 270 K HN -0.035 nan 8.250 nan 0.000 0.427 271 A N 0.000 122.825 122.820 0.008 0.000 2.254 271 A HA 0.000 4.320 4.320 0.001 0.000 0.244 271 A CA 0.000 52.041 52.037 0.007 0.000 0.836 271 A CB 0.000 19.011 19.000 0.019 0.000 0.831 271 A HN 0.000 nan 8.150 nan 0.000 0.486