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 2z4w_1_A DATA FIRST_RESID 4 DATA SEQUENCE NKMEAKIDEL INNDPVWSSQ NESLISKPYN HILLKXXXNF RLNLIVQINR DATA SEQUENCE VMNLPKDQLA IVSQIVELLH NSSLLIDDIE DNAPLRRGQT TSHLIFGVPS DATA SEQUENCE TINTANYMYF RAMQLVSQLT TKEPLYHNLI TIFNEELINL HRGQGLDIYW DATA SEQUENCE RDFLPEIIPT QEMYLNMVMN KTGGLFRLTL RLMEALSPSX XXGHSLVPFI DATA SEQUENCE NLLGIIYQIR DDYLNLKDFQ XXXXXXFAED ITEGKLSFPI VHALNFTKTK DATA SEQUENCE GQTEQHNEIL RILLLRTSDK DIKLKLIQIL EFDTNSLAYT KNFINQLVNM DATA SEQUENCE IKND 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.511 175.510 0.001 0.000 1.280 4 N CA 0.000 53.050 53.050 0.001 0.000 0.885 4 N CB 0.000 38.487 38.487 0.001 0.000 1.341 5 K N 1.854 122.255 120.400 0.001 0.000 2.137 5 K HA 0.240 4.560 4.320 0.001 0.000 0.202 5 K C 1.973 178.574 176.600 0.001 0.000 1.052 5 K CA 0.879 57.167 56.287 0.001 0.000 0.961 5 K CB -0.027 32.473 32.500 0.001 0.000 0.741 5 K HN 0.215 nan 8.250 nan 0.000 0.452 6 M N 0.162 119.763 119.600 0.001 0.000 2.099 6 M HA -0.149 4.331 4.480 0.001 0.000 0.262 6 M C 1.918 178.220 176.300 0.002 0.000 1.067 6 M CA 1.937 57.238 55.300 0.002 0.000 1.124 6 M CB -0.217 32.384 32.600 0.001 0.000 1.353 6 M HN 0.243 nan 8.290 nan 0.000 0.410 7 E N 0.009 120.210 120.200 0.002 0.000 2.171 7 E HA -0.208 4.142 4.350 0.001 0.000 0.197 7 E C 1.729 178.330 176.600 0.002 0.000 0.997 7 E CA 1.511 57.912 56.400 0.002 0.000 0.810 7 E CB -0.052 29.649 29.700 0.001 0.000 0.738 7 E HN 0.676 nan 8.360 nan 0.000 0.467 8 A N 0.473 123.294 122.820 0.002 0.000 1.935 8 A HA -0.077 4.243 4.320 0.001 0.000 0.214 8 A C 1.944 179.530 177.584 0.002 0.000 1.178 8 A CA 1.106 53.144 52.037 0.002 0.000 0.640 8 A CB -0.117 18.884 19.000 0.002 0.000 0.825 8 A HN 0.062 nan 8.150 nan 0.000 0.447 9 K N -0.232 120.169 120.400 0.003 0.000 2.097 9 K HA -0.018 4.302 4.320 0.001 0.000 0.205 9 K C 1.665 178.268 176.600 0.004 0.000 1.050 9 K CA 1.195 57.483 56.287 0.003 0.000 0.938 9 K CB -0.142 32.360 32.500 0.003 0.000 0.718 9 K HN 0.360 nan 8.250 nan 0.000 0.442 10 I N 1.193 121.765 120.570 0.004 0.000 2.233 10 I HA -0.213 3.958 4.170 0.001 0.000 0.243 10 I C 2.034 178.153 176.117 0.004 0.000 1.093 10 I CA 1.478 62.780 61.300 0.004 0.000 1.380 10 I CB -0.942 37.059 38.000 0.003 0.000 1.067 10 I HN 0.220 nan 8.210 nan 0.000 0.413 11 D N 0.916 121.318 120.400 0.003 0.000 2.133 11 D HA -0.271 4.369 4.640 0.001 0.000 0.195 11 D C 2.184 178.486 176.300 0.003 0.000 0.997 11 D CA 1.543 55.544 54.000 0.003 0.000 0.840 11 D CB 0.038 40.840 40.800 0.002 0.000 0.947 11 D HN 0.335 nan 8.370 nan 0.000 0.452 12 E N -0.926 119.277 120.200 0.004 0.000 2.077 12 E HA -0.173 4.177 4.350 0.001 0.000 0.193 12 E C 2.089 178.693 176.600 0.007 0.000 0.989 12 E CA 0.520 56.923 56.400 0.005 0.000 0.800 12 E CB -0.137 29.566 29.700 0.005 0.000 0.746 12 E HN 0.275 nan 8.360 nan 0.000 0.452 13 L N 1.724 122.951 121.223 0.007 0.000 1.948 13 L HA -0.187 4.154 4.340 0.001 0.000 0.212 13 L C 2.491 179.366 176.870 0.009 0.000 1.074 13 L CA 1.998 56.844 54.840 0.010 0.000 0.753 13 L CB -0.729 41.336 42.059 0.010 0.000 0.888 13 L HN 0.369 nan 8.230 nan 0.000 0.432 14 I N -2.656 117.917 120.570 0.006 0.000 2.657 14 I HA -0.214 3.956 4.170 0.001 0.000 0.261 14 I C 1.129 177.248 176.117 0.003 0.000 1.212 14 I CA 1.619 62.921 61.300 0.004 0.000 1.453 14 I CB -0.647 37.354 38.000 0.002 0.000 1.092 14 I HN 0.376 nan 8.210 nan 0.000 0.452 15 N N 1.433 120.135 118.700 0.004 0.000 2.235 15 N HA 0.177 4.918 4.740 0.001 0.000 0.209 15 N C -0.309 175.204 175.510 0.005 0.000 1.122 15 N CA 0.070 53.122 53.050 0.003 0.000 0.845 15 N CB 0.202 38.691 38.487 0.003 0.000 1.004 15 N HN 0.477 nan 8.380 nan 0.000 0.499 16 N N 0.383 119.088 118.700 0.008 0.000 2.453 16 N HA 0.205 4.946 4.740 0.001 0.000 0.290 16 N C -0.904 174.614 175.510 0.012 0.000 1.250 16 N CA -0.400 52.656 53.050 0.011 0.000 0.815 16 N CB 1.785 40.280 38.487 0.014 0.000 1.381 16 N HN -0.088 nan 8.380 nan 0.000 0.510 17 D N 0.956 121.366 120.400 0.016 0.000 2.357 17 D HA 0.221 4.861 4.640 0.001 0.000 0.242 17 D C -1.816 174.501 176.300 0.028 0.000 1.153 17 D CA -0.462 53.548 54.000 0.018 0.000 0.918 17 D CB 0.234 41.047 40.800 0.020 0.000 1.181 17 D HN 0.284 nan 8.370 nan 0.000 0.435 18 P HA 0.042 nan 4.420 nan 0.000 0.271 18 P C -0.343 177.011 177.300 0.091 0.000 1.216 18 P CA -0.301 62.826 63.100 0.046 0.000 0.776 18 P CB 0.586 32.300 31.700 0.022 0.000 0.881 19 V N 4.697 124.675 119.914 0.107 0.000 2.508 19 V HA 0.105 4.226 4.120 0.001 0.000 0.281 19 V C 0.054 176.308 176.094 0.266 0.000 1.041 19 V CA 0.177 62.559 62.300 0.136 0.000 1.016 19 V CB 0.024 31.894 31.823 0.078 0.000 0.984 19 V HN 0.644 nan 8.190 nan 0.000 0.478 20 W N 6.025 127.320 121.300 -0.009 0.000 2.934 20 W HA 0.445 5.105 4.660 0.001 0.000 0.333 20 W C -0.015 176.500 176.519 -0.006 0.000 1.035 20 W CA -0.728 56.610 57.345 -0.012 0.000 1.256 20 W CB 2.171 31.626 29.460 -0.009 0.000 1.306 20 W HN 0.681 nan 8.180 nan 0.000 0.430 21 S N 1.683 117.115 115.700 -0.448 0.000 2.669 21 S HA 0.229 4.700 4.470 0.001 0.000 0.270 21 S C 1.201 175.524 174.600 -0.461 0.000 1.225 21 S CA 0.165 58.154 58.200 -0.350 0.000 0.991 21 S CB 1.713 64.740 63.200 -0.289 0.000 0.987 21 S HN 0.514 nan 8.310 nan 0.000 0.552 22 S N 0.498 116.063 115.700 -0.226 0.000 2.453 22 S HA -0.120 4.350 4.470 0.001 0.000 0.231 22 S C 1.517 176.006 174.600 -0.186 0.000 1.005 22 S CA 0.623 58.734 58.200 -0.149 0.000 0.949 22 S CB -0.623 62.542 63.200 -0.059 0.000 0.774 22 S HN 0.703 nan 8.310 nan 0.000 0.510 23 Q N 2.180 121.843 119.800 -0.228 0.000 2.046 23 Q HA 0.095 4.435 4.340 0.001 0.000 0.200 23 Q C 2.098 177.926 176.000 -0.287 0.000 0.975 23 Q CA 1.465 57.150 55.803 -0.197 0.000 0.836 23 Q CB -0.524 28.112 28.738 -0.169 0.000 0.896 23 Q HN 0.512 nan 8.270 nan 0.000 0.428 24 N N 0.571 118.947 118.700 -0.539 0.000 2.061 24 N HA -0.213 4.527 4.740 0.001 0.000 0.193 24 N C 1.702 176.923 175.510 -0.482 0.000 1.030 24 N CA 1.461 54.025 53.050 -0.810 0.000 0.856 24 N CB -0.335 36.980 38.487 -1.954 0.000 1.023 24 N HN 0.236 nan 8.380 nan 0.000 0.424 25 E N 1.014 120.982 120.200 -0.386 0.000 2.070 25 E HA -0.093 4.257 4.350 0.001 0.000 0.197 25 E C 1.867 178.517 176.600 0.083 0.000 1.004 25 E CA 1.486 57.978 56.400 0.154 0.000 0.805 25 E CB -0.297 29.521 29.700 0.197 0.000 0.744 25 E HN 0.215 nan 8.360 nan 0.000 0.451 26 S N 0.036 115.728 115.700 -0.013 0.000 2.356 26 S HA -0.107 4.364 4.470 0.001 0.000 0.223 26 S C 1.952 176.547 174.600 -0.009 0.000 1.032 26 S CA 1.088 59.289 58.200 0.002 0.000 1.005 26 S CB -0.352 62.837 63.200 -0.020 0.000 0.867 26 S HN 0.255 nan 8.310 nan 0.000 0.449 27 L N 1.346 122.542 121.223 -0.045 0.000 2.012 27 L HA -0.115 4.226 4.340 0.001 0.000 0.210 27 L C 2.222 179.080 176.870 -0.021 0.000 1.073 27 L CA 1.523 56.341 54.840 -0.037 0.000 0.748 27 L CB -0.637 41.387 42.059 -0.059 0.000 0.891 27 L HN 0.459 nan 8.230 nan 0.000 0.431 28 I N -4.592 115.992 120.570 0.023 0.000 3.646 28 I HA 0.015 4.186 4.170 0.001 0.000 0.301 28 I C 1.335 177.462 176.117 0.016 0.000 1.276 28 I CA 0.404 61.717 61.300 0.021 0.000 1.254 28 I CB 0.108 38.139 38.000 0.050 0.000 1.020 28 I HN -0.018 nan 8.210 nan 0.000 0.473 29 S N 0.589 116.304 115.700 0.026 0.000 2.539 29 S HA 0.205 4.676 4.470 0.001 0.000 0.221 29 S C 1.537 176.127 174.600 -0.017 0.000 0.987 29 S CA -0.302 57.937 58.200 0.065 0.000 0.929 29 S CB 0.071 63.342 63.200 0.117 0.000 0.832 29 S HN 0.434 nan 8.310 nan 0.000 0.492 30 K N 2.015 122.298 120.400 -0.195 0.000 2.032 30 K HA -0.096 4.224 4.320 0.001 0.000 0.209 30 K C -1.050 175.129 176.600 -0.701 0.000 1.048 30 K CA 1.536 57.541 56.287 -0.470 0.000 0.927 30 K CB -1.086 30.959 32.500 -0.759 0.000 0.712 30 K HN 0.246 nan 8.250 nan 0.000 0.441 31 P HA -0.180 nan 4.420 nan 0.000 0.216 31 P C 1.013 178.330 177.300 0.029 0.000 1.150 31 P CA 1.107 64.024 63.100 -0.305 0.000 0.837 31 P CB -0.002 31.648 31.700 -0.083 0.000 0.786 32 Y N 0.621 120.891 120.300 -0.050 0.000 2.184 32 Y HA -0.140 4.410 4.550 0.001 0.000 0.290 32 Y C 2.036 177.960 175.900 0.039 0.000 1.129 32 Y CA 1.522 59.632 58.100 0.017 0.000 1.144 32 Y CB -0.825 37.648 38.460 0.022 0.000 0.995 32 Y HN -0.152 nan 8.280 nan 0.000 0.513 33 N N -0.487 118.293 118.700 0.132 0.000 2.272 33 N HA -0.241 4.500 4.740 0.001 0.000 0.185 33 N C 1.670 177.209 175.510 0.047 0.000 1.014 33 N CA 1.641 54.739 53.050 0.081 0.000 0.870 33 N CB -0.619 37.931 38.487 0.106 0.000 0.975 33 N HN 0.552 nan 8.380 nan 0.000 0.433 34 H N 0.926 120.001 119.070 0.008 0.000 2.293 34 H HA 0.085 4.641 4.556 0.001 0.000 0.300 34 H C 2.079 177.408 175.328 0.002 0.000 1.082 34 H CA 1.343 57.439 56.048 0.080 0.000 1.308 34 H CB -0.415 29.503 29.762 0.259 0.000 1.375 34 H HN 0.162 nan 8.280 nan 0.000 0.495 35 I N -0.090 120.393 120.570 -0.145 0.000 2.614 35 I HA -0.184 3.986 4.170 0.001 0.000 0.258 35 I C 1.668 177.632 176.117 -0.255 0.000 1.189 35 I CA 0.622 61.779 61.300 -0.238 0.000 1.462 35 I CB -0.048 37.844 38.000 -0.180 0.000 1.092 35 I HN 0.324 nan 8.210 nan 0.000 0.442 36 L N 0.311 121.373 121.223 -0.268 0.000 2.042 36 L HA -0.213 4.128 4.340 0.001 0.000 0.210 36 L C 1.748 178.549 176.870 -0.115 0.000 1.076 36 L CA 1.166 55.894 54.840 -0.187 0.000 0.749 36 L CB -0.485 41.500 42.059 -0.122 0.000 0.893 36 L HN 0.251 nan 8.230 nan 0.000 0.432 37 L N 0.277 121.424 121.223 -0.126 0.000 3.062 37 L HA -0.048 4.292 4.340 0.001 0.000 0.264 37 L C 0.425 177.227 176.870 -0.113 0.000 1.242 37 L CA 0.590 55.370 54.840 -0.100 0.000 1.072 37 L CB -0.796 41.203 42.059 -0.100 0.000 1.420 37 L HN 0.219 nan 8.230 nan 0.000 0.412 43 F N 2.203 122.162 119.950 0.014 0.000 2.661 43 F HA 0.222 4.749 4.527 0.001 0.000 0.298 43 F C 2.289 178.084 175.800 -0.009 0.000 1.137 43 F CA 0.603 58.614 58.000 0.018 0.000 1.454 43 F CB 0.135 39.160 39.000 0.041 0.000 1.103 43 F HN -0.091 nan 8.300 nan 0.000 0.577 44 R N 0.063 120.637 120.500 0.124 0.000 2.240 44 R HA 0.036 4.376 4.340 0.001 0.000 0.203 44 R C 1.803 178.086 176.300 -0.028 0.000 1.011 44 R CA 0.553 56.641 56.100 -0.021 0.000 1.007 44 R CB -0.622 29.621 30.300 -0.095 0.000 0.911 44 R HN 0.328 nan 8.270 nan 0.000 0.468 45 L N 0.027 121.251 121.223 0.003 0.000 2.554 45 L HA 0.192 4.533 4.340 0.001 0.000 0.225 45 L C 0.987 177.839 176.870 -0.031 0.000 1.104 45 L CA 1.046 55.879 54.840 -0.012 0.000 0.866 45 L CB -0.073 41.989 42.059 0.004 0.000 1.047 45 L HN 0.072 nan 8.230 nan 0.000 0.468 46 N N -0.931 117.735 118.700 -0.056 0.000 2.250 46 N HA -0.130 4.610 4.740 0.001 0.000 0.181 46 N C 1.595 177.076 175.510 -0.049 0.000 1.017 46 N CA 0.971 53.961 53.050 -0.099 0.000 0.866 46 N CB 0.012 38.358 38.487 -0.235 0.000 0.985 46 N HN 0.237 nan 8.380 nan 0.000 0.429 47 L N 1.379 122.591 121.223 -0.018 0.000 2.109 47 L HA 0.042 4.382 4.340 0.001 0.000 0.207 47 L C 1.733 178.611 176.870 0.014 0.000 1.086 47 L CA 1.255 56.108 54.840 0.022 0.000 0.760 47 L CB -0.177 41.906 42.059 0.040 0.000 0.910 47 L HN 0.150 nan 8.230 nan 0.000 0.437 48 I N -1.750 118.815 120.570 -0.010 0.000 2.353 48 I HA -0.201 3.969 4.170 0.001 0.000 0.248 48 I C 2.175 178.288 176.117 -0.007 0.000 1.119 48 I CA 0.786 62.080 61.300 -0.010 0.000 1.417 48 I CB -0.290 37.698 38.000 -0.020 0.000 1.078 48 I HN 0.039 nan 8.210 nan 0.000 0.421 49 V N 0.308 120.213 119.914 -0.014 0.000 2.667 49 V HA -0.185 3.935 4.120 0.001 0.000 0.252 49 V C 2.433 178.519 176.094 -0.014 0.000 1.065 49 V CA 1.340 63.630 62.300 -0.016 0.000 1.083 49 V CB -0.524 31.285 31.823 -0.025 0.000 0.692 49 V HN 0.409 nan 8.190 nan 0.000 0.468 50 Q N -0.462 119.332 119.800 -0.010 0.000 2.033 50 Q HA -0.018 4.323 4.340 0.001 0.000 0.196 50 Q C 2.370 178.369 176.000 -0.002 0.000 0.970 50 Q CA 1.261 57.060 55.803 -0.006 0.000 0.828 50 Q CB -0.438 28.303 28.738 0.007 0.000 0.895 50 Q HN 0.408 nan 8.270 nan 0.000 0.440 51 I N 1.746 122.325 120.570 0.015 0.000 2.194 51 I HA -0.303 3.868 4.170 0.001 0.000 0.246 51 I C 2.061 178.175 176.117 -0.005 0.000 1.093 51 I CA 1.239 62.548 61.300 0.016 0.000 1.355 51 I CB -1.316 36.708 38.000 0.040 0.000 1.046 51 I HN 0.403 nan 8.210 nan 0.000 0.413 52 N N 0.848 119.545 118.700 -0.005 0.000 2.289 52 N HA -0.176 4.564 4.740 0.001 0.000 0.184 52 N C 1.899 177.400 175.510 -0.015 0.000 1.016 52 N CA 0.501 53.545 53.050 -0.010 0.000 0.872 52 N CB 0.098 38.580 38.487 -0.008 0.000 0.973 52 N HN 0.352 nan 8.380 nan 0.000 0.433 53 R N -0.037 120.452 120.500 -0.018 0.000 2.170 53 R HA -0.104 4.236 4.340 0.001 0.000 0.242 53 R C 1.901 178.185 176.300 -0.026 0.000 1.145 53 R CA 1.073 57.160 56.100 -0.021 0.000 0.984 53 R CB -0.008 30.277 30.300 -0.024 0.000 0.869 53 R HN 0.179 nan 8.270 nan 0.000 0.455 54 V N -0.196 119.699 119.914 -0.032 0.000 2.949 54 V HA -0.053 4.067 4.120 0.001 0.000 0.245 54 V C 1.996 178.071 176.094 -0.033 0.000 1.086 54 V CA 0.900 63.176 62.300 -0.040 0.000 1.097 54 V CB -0.024 31.761 31.823 -0.064 0.000 0.762 54 V HN 0.204 nan 8.190 nan 0.000 0.470 55 M N -0.409 119.176 119.600 -0.025 0.000 2.388 55 M HA 0.151 4.632 4.480 0.001 0.000 0.265 55 M C 0.584 176.877 176.300 -0.013 0.000 1.088 55 M CA 0.554 55.843 55.300 -0.018 0.000 1.134 55 M CB -0.900 31.693 32.600 -0.012 0.000 1.384 55 M HN 0.426 nan 8.290 nan 0.000 0.447 56 N N 1.727 120.419 118.700 -0.012 0.000 2.746 56 N HA -0.147 4.594 4.740 0.001 0.000 0.250 56 N C -0.933 174.574 175.510 -0.006 0.000 1.055 56 N CA 0.391 53.435 53.050 -0.009 0.000 0.699 56 N CB -1.738 36.744 38.487 -0.009 0.000 0.919 56 N HN 0.373 nan 8.380 nan 0.000 0.548 57 L N 1.195 122.415 121.223 -0.005 0.000 2.326 57 L HA 0.393 4.733 4.340 0.001 0.000 0.278 57 L C -1.338 175.531 176.870 -0.002 0.000 1.092 57 L CA -1.430 53.409 54.840 -0.002 0.000 0.810 57 L CB 0.727 42.786 42.059 -0.001 0.000 1.153 57 L HN -0.077 nan 8.230 nan 0.000 0.439 58 P HA 0.024 nan 4.420 nan 0.000 0.268 58 P C -0.038 177.262 177.300 0.000 0.000 1.204 58 P CA -0.328 62.772 63.100 -0.000 0.000 0.768 58 P CB 0.461 32.162 31.700 0.001 0.000 0.842 59 K N 1.857 122.257 120.400 -0.000 0.000 2.360 59 K HA -0.200 4.121 4.320 0.001 0.000 0.201 59 K C 0.493 177.094 176.600 0.002 0.000 1.046 59 K CA 1.529 57.817 56.287 0.001 0.000 0.940 59 K CB -0.497 32.003 32.500 0.000 0.000 0.748 59 K HN 0.246 nan 8.250 nan 0.000 0.465 60 D N 1.539 121.940 120.400 0.002 0.000 2.084 60 D HA -0.123 4.518 4.640 0.001 0.000 0.196 60 D C 2.066 178.368 176.300 0.004 0.000 0.985 60 D CA 1.167 55.169 54.000 0.003 0.000 0.826 60 D CB 0.010 40.812 40.800 0.003 0.000 0.978 60 D HN 0.274 nan 8.370 nan 0.000 0.456 61 Q N -0.467 119.335 119.800 0.003 0.000 2.172 61 Q HA -0.050 4.291 4.340 0.001 0.000 0.200 61 Q C 1.916 177.918 176.000 0.003 0.000 0.964 61 Q CA 0.309 56.114 55.803 0.004 0.000 0.855 61 Q CB 0.029 28.770 28.738 0.005 0.000 0.918 61 Q HN 0.200 nan 8.270 nan 0.000 0.444 62 L N 0.242 121.466 121.223 0.002 0.000 2.201 62 L HA -0.100 4.241 4.340 0.001 0.000 0.212 62 L C 2.003 178.875 176.870 0.002 0.000 1.105 62 L CA 1.593 56.433 54.840 0.001 0.000 0.775 62 L CB -0.462 41.596 42.059 -0.001 0.000 0.913 62 L HN 0.100 nan 8.230 nan 0.000 0.440 63 A N -0.303 122.519 122.820 0.004 0.000 1.873 63 A HA -0.142 4.178 4.320 0.001 0.000 0.215 63 A C 2.207 179.796 177.584 0.009 0.000 1.186 63 A CA 1.851 53.893 52.037 0.008 0.000 0.616 63 A CB -0.755 18.250 19.000 0.009 0.000 0.823 63 A HN 0.436 nan 8.150 nan 0.000 0.442 64 I N -0.099 120.474 120.570 0.005 0.000 2.454 64 I HA -0.195 3.976 4.170 0.001 0.000 0.254 64 I C 2.167 178.284 176.117 0.001 0.000 1.156 64 I CA 0.829 62.131 61.300 0.003 0.000 1.433 64 I CB -0.266 37.733 38.000 -0.001 0.000 1.082 64 I HN 0.143 nan 8.210 nan 0.000 0.432 65 V N -0.419 119.496 119.914 0.002 0.000 2.323 65 V HA -0.240 3.881 4.120 0.001 0.000 0.244 65 V C 2.536 178.633 176.094 0.005 0.000 1.041 65 V CA 1.992 64.293 62.300 0.002 0.000 1.025 65 V CB -0.474 31.349 31.823 -0.001 0.000 0.656 65 V HN 0.382 nan 8.190 nan 0.000 0.451 66 S N -0.822 114.881 115.700 0.005 0.000 2.383 66 S HA -0.268 4.203 4.470 0.001 0.000 0.229 66 S C 2.053 176.667 174.600 0.024 0.000 1.030 66 S CA 1.800 60.005 58.200 0.007 0.000 1.002 66 S CB -0.193 63.013 63.200 0.009 0.000 0.829 66 S HN 0.688 nan 8.310 nan 0.000 0.467 67 Q N -0.053 119.764 119.800 0.027 0.000 2.123 67 Q HA 0.023 4.364 4.340 0.001 0.000 0.199 67 Q C 2.114 178.142 176.000 0.048 0.000 0.966 67 Q CA 1.335 57.162 55.803 0.040 0.000 0.845 67 Q CB -0.173 28.582 28.738 0.027 0.000 0.907 67 Q HN 0.570 nan 8.270 nan 0.000 0.439 68 I N -0.200 120.391 120.570 0.036 0.000 2.202 68 I HA -0.242 3.929 4.170 0.001 0.000 0.242 68 I C 2.168 178.337 176.117 0.087 0.000 1.091 68 I CA 0.824 62.156 61.300 0.054 0.000 1.368 68 I CB -0.239 37.782 38.000 0.035 0.000 1.058 68 I HN 0.022 nan 8.210 nan 0.000 0.410 69 V N 0.725 120.672 119.914 0.055 0.000 2.407 69 V HA -0.234 3.886 4.120 0.001 0.000 0.248 69 V C 2.514 178.652 176.094 0.075 0.000 1.055 69 V CA 1.689 64.009 62.300 0.032 0.000 1.049 69 V CB -0.634 31.169 31.823 -0.034 0.000 0.662 69 V HN 0.401 nan 8.190 nan 0.000 0.455 70 E N -0.024 120.231 120.200 0.091 0.000 2.047 70 E HA -0.155 4.195 4.350 0.001 0.000 0.191 70 E C 2.257 178.999 176.600 0.236 0.000 0.987 70 E CA 1.063 57.556 56.400 0.155 0.000 0.799 70 E CB -0.387 29.394 29.700 0.135 0.000 0.752 70 E HN 0.493 nan 8.360 nan 0.000 0.449 71 L N 0.585 121.937 121.223 0.216 0.000 1.989 71 L HA -0.204 4.136 4.340 0.001 0.000 0.211 71 L C 2.640 179.667 176.870 0.261 0.000 1.071 71 L CA 1.025 56.010 54.840 0.241 0.000 0.749 71 L CB -0.437 41.672 42.059 0.084 0.000 0.890 71 L HN 0.125 nan 8.230 nan 0.000 0.431 72 L N -1.312 120.038 121.223 0.212 0.000 2.046 72 L HA -0.278 4.062 4.340 0.001 0.000 0.208 72 L C 2.633 179.633 176.870 0.217 0.000 1.077 72 L CA 1.294 56.255 54.840 0.202 0.000 0.747 72 L CB -0.731 41.369 42.059 0.070 0.000 0.896 72 L HN 0.367 nan 8.230 nan 0.000 0.432 73 H N 0.545 119.658 119.070 0.071 0.000 2.276 73 H HA -0.098 4.459 4.556 0.001 0.000 0.301 73 H C 2.143 177.511 175.328 0.067 0.000 1.073 73 H CA 1.757 57.820 56.048 0.025 0.000 1.311 73 H CB 0.031 29.777 29.762 -0.026 0.000 1.379 73 H HN 0.168 nan 8.280 nan 0.000 0.494 74 N N -0.061 118.684 118.700 0.076 0.000 2.223 74 N HA -0.116 4.624 4.740 0.001 0.000 0.185 74 N C 1.951 177.487 175.510 0.043 0.000 1.016 74 N CA 1.266 54.292 53.050 -0.040 0.000 0.863 74 N CB -0.222 38.208 38.487 -0.095 0.000 0.983 74 N HN 0.307 nan 8.380 nan 0.000 0.429 75 S N 0.447 116.268 115.700 0.202 0.000 2.371 75 S HA -0.012 4.459 4.470 0.001 0.000 0.224 75 S C 2.171 176.825 174.600 0.090 0.000 1.029 75 S CA 0.676 58.962 58.200 0.142 0.000 0.978 75 S CB -0.117 63.131 63.200 0.080 0.000 0.833 75 S HN 0.298 nan 8.310 nan 0.000 0.466 76 S N 2.054 117.847 115.700 0.156 0.000 2.370 76 S HA -0.028 4.443 4.470 0.001 0.000 0.226 76 S C 1.804 176.394 174.600 -0.016 0.000 1.033 76 S CA 1.079 59.334 58.200 0.091 0.000 1.011 76 S CB -0.493 62.716 63.200 0.014 0.000 0.852 76 S HN 0.379 nan 8.310 nan 0.000 0.457 77 L N 0.935 122.100 121.223 -0.098 0.000 2.093 77 L HA -0.058 4.282 4.340 0.001 0.000 0.208 77 L C 2.262 179.120 176.870 -0.020 0.000 1.085 77 L CA 0.872 55.653 54.840 -0.098 0.000 0.755 77 L CB -0.662 41.287 42.059 -0.182 0.000 0.904 77 L HN 0.279 nan 8.230 nan 0.000 0.435 78 L N -0.258 120.966 121.223 0.001 0.000 2.042 78 L HA -0.257 4.084 4.340 0.001 0.000 0.210 78 L C 2.501 179.393 176.870 0.036 0.000 1.076 78 L CA 1.536 56.407 54.840 0.051 0.000 0.749 78 L CB -0.381 41.717 42.059 0.065 0.000 0.893 78 L HN 0.253 nan 8.230 nan 0.000 0.432 79 I N -0.335 120.241 120.570 0.010 0.000 2.333 79 I HA -0.259 3.912 4.170 0.001 0.000 0.246 79 I C 2.170 178.274 176.117 -0.021 0.000 1.106 79 I CA 1.367 62.666 61.300 -0.003 0.000 1.411 79 I CB -0.292 37.725 38.000 0.028 0.000 1.082 79 I HN 0.285 nan 8.210 nan 0.000 0.420 80 D N 1.145 121.536 120.400 -0.014 0.000 2.182 80 D HA -0.247 4.394 4.640 0.001 0.000 0.201 80 D C 1.675 177.960 176.300 -0.025 0.000 0.986 80 D CA 1.414 55.400 54.000 -0.023 0.000 0.847 80 D CB 0.078 40.866 40.800 -0.021 0.000 0.942 80 D HN 0.198 nan 8.370 nan 0.000 0.467 81 D N -0.343 120.051 120.400 -0.010 0.000 2.144 81 D HA -0.090 4.551 4.640 0.001 0.000 0.200 81 D C 2.207 178.410 176.300 -0.161 0.000 0.978 81 D CA 0.542 54.550 54.000 0.015 0.000 0.833 81 D CB -0.124 40.764 40.800 0.146 0.000 0.961 81 D HN 0.398 nan 8.370 nan 0.000 0.470 82 I N 1.155 121.543 120.570 -0.304 0.000 2.142 82 I HA -0.243 3.927 4.170 0.001 0.000 0.240 82 I C 2.213 178.187 176.117 -0.239 0.000 1.078 82 I CA 1.166 62.162 61.300 -0.508 0.000 1.343 82 I CB -0.256 37.565 38.000 -0.299 0.000 1.046 82 I HN -0.049 nan 8.210 nan 0.000 0.405 83 E N 0.584 120.708 120.200 -0.127 0.000 2.171 83 E HA -0.246 4.104 4.350 0.001 0.000 0.197 83 E C 0.971 177.537 176.600 -0.058 0.000 0.997 83 E CA 1.353 57.710 56.400 -0.072 0.000 0.810 83 E CB -0.079 29.596 29.700 -0.042 0.000 0.738 83 E HN 0.490 nan 8.360 nan 0.000 0.467 84 D N -0.389 119.981 120.400 -0.049 0.000 2.349 84 D HA 0.005 4.645 4.640 0.001 0.000 0.214 84 D C -0.115 176.183 176.300 -0.003 0.000 1.063 84 D CA 0.012 53.999 54.000 -0.020 0.000 0.847 84 D CB -0.171 40.628 40.800 -0.002 0.000 0.933 84 D HN 0.126 nan 8.370 nan 0.000 0.513 85 N N 0.271 118.959 118.700 -0.021 0.000 2.727 85 N HA -0.235 4.505 4.740 0.001 0.000 0.249 85 N C -0.531 175.052 175.510 0.121 0.000 1.048 85 N CA 0.052 53.127 53.050 0.042 0.000 0.714 85 N CB -0.505 38.001 38.487 0.032 0.000 0.959 85 N HN 0.166 nan 8.380 nan 0.000 0.544 86 A N 0.879 123.793 122.820 0.157 0.000 2.409 86 A HA 0.370 4.691 4.320 0.001 0.000 0.262 86 A C -0.890 176.821 177.584 0.212 0.000 1.113 86 A CA -0.967 51.174 52.037 0.173 0.000 0.790 86 A CB 0.640 19.724 19.000 0.140 0.000 1.046 86 A HN 0.337 nan 8.150 nan 0.000 0.496 87 P HA 0.137 nan 4.420 nan 0.000 0.228 87 P C -0.059 177.290 177.300 0.081 0.000 1.166 87 P CA 0.647 63.800 63.100 0.088 0.000 0.812 87 P CB 0.306 32.054 31.700 0.079 0.000 0.857 88 L N -0.699 120.615 121.223 0.151 0.000 2.371 88 L HA 0.646 4.987 4.340 0.001 0.000 0.262 88 L C -0.192 176.759 176.870 0.137 0.000 1.006 88 L CA -1.132 53.793 54.840 0.142 0.000 0.818 88 L CB 2.533 44.707 42.059 0.192 0.000 1.354 88 L HN -0.275 nan 8.230 nan 0.000 0.415 89 R N 2.212 122.772 120.500 0.100 0.000 2.515 89 R HA 0.470 4.811 4.340 0.001 0.000 0.291 89 R C -1.099 175.226 176.300 0.041 0.000 1.046 89 R CA -0.636 55.504 56.100 0.067 0.000 0.914 89 R CB 0.841 31.176 30.300 0.057 0.000 1.191 89 R HN 0.489 nan 8.270 nan 0.000 0.435 90 R N 3.297 123.817 120.500 0.034 0.000 3.205 90 R HA -0.142 4.199 4.340 0.001 0.000 0.249 90 R C 0.288 176.602 176.300 0.023 0.000 0.937 90 R CA 0.970 57.078 56.100 0.015 0.000 0.641 90 R CB -2.625 27.665 30.300 -0.016 0.000 1.114 90 R HN 1.336 nan 8.270 nan 0.000 0.451 91 G N 0.196 109.031 108.800 0.058 0.000 2.421 91 G HA2 -0.286 3.675 3.960 0.001 0.000 0.300 91 G HA3 -0.286 3.675 3.960 0.001 0.000 0.300 91 G C -0.031 174.889 174.900 0.034 0.000 0.974 91 G CA 1.260 46.392 45.100 0.054 0.000 1.062 91 G HN 0.709 nan 8.290 nan 0.000 0.514 92 Q N -1.243 118.584 119.800 0.045 0.000 2.426 92 Q HA 0.537 4.877 4.340 0.001 0.000 0.278 92 Q C 0.114 176.169 176.000 0.091 0.000 1.007 92 Q CA -0.405 55.430 55.803 0.052 0.000 0.850 92 Q CB 1.040 29.782 28.738 0.006 0.000 1.427 92 Q HN 0.198 nan 8.270 nan 0.000 0.391 93 T N 2.456 117.073 114.554 0.105 0.000 2.928 93 T HA 0.215 4.566 4.350 0.001 0.000 0.305 93 T C -0.078 174.705 174.700 0.138 0.000 1.035 93 T CA 0.516 62.654 62.100 0.062 0.000 1.145 93 T CB 0.002 68.853 68.868 -0.029 0.000 0.963 93 T HN 0.676 nan 8.240 nan 0.000 0.545 94 T N 1.715 116.289 114.554 0.034 0.000 2.926 94 T HA 0.107 4.458 4.350 0.001 0.000 0.307 94 T C 1.611 176.311 174.700 0.001 0.000 1.059 94 T CA -0.805 61.335 62.100 0.066 0.000 1.122 94 T CB 0.688 69.584 68.868 0.048 0.000 0.972 94 T HN 0.424 nan 8.240 nan 0.000 0.545 95 S N 1.558 117.375 115.700 0.195 0.000 2.387 95 S HA -0.209 4.262 4.470 0.001 0.000 0.230 95 S C 1.783 176.469 174.600 0.144 0.000 1.035 95 S CA 1.868 60.196 58.200 0.213 0.000 1.014 95 S CB -0.778 62.647 63.200 0.375 0.000 0.836 95 S HN 1.070 nan 8.310 nan 0.000 0.466 96 H N 0.455 119.593 119.070 0.114 0.000 2.518 96 H HA 0.164 4.720 4.556 0.001 0.000 0.289 96 H C 1.617 176.960 175.328 0.025 0.000 1.051 96 H CA 0.909 57.007 56.048 0.083 0.000 1.280 96 H CB -0.392 29.408 29.762 0.064 0.000 1.380 96 H HN 0.301 nan 8.280 nan 0.000 0.566 97 L N -0.189 120.748 121.223 -0.477 0.000 2.418 97 L HA 0.087 4.428 4.340 0.001 0.000 0.218 97 L C 1.751 178.461 176.870 -0.267 0.000 1.125 97 L CA 0.382 55.019 54.840 -0.339 0.000 0.835 97 L CB 0.013 41.852 42.059 -0.366 0.000 0.953 97 L HN 0.374 nan 8.230 nan 0.000 0.454 98 I N -1.652 118.703 120.570 -0.359 0.000 2.726 98 I HA -0.105 4.066 4.170 0.001 0.000 0.243 98 I C 1.624 177.397 176.117 -0.573 0.000 1.082 98 I CA 0.955 61.902 61.300 -0.588 0.000 1.447 98 I CB -0.104 37.275 38.000 -1.034 0.000 1.250 98 I HN 0.001 nan 8.210 nan 0.000 0.453 99 F N 1.343 121.241 119.950 -0.087 0.000 2.789 99 F HA 0.385 4.913 4.527 0.001 0.000 0.300 99 F C 1.199 176.998 175.800 -0.002 0.000 1.132 99 F CA 0.321 58.300 58.000 -0.035 0.000 1.404 99 F CB -0.280 38.709 39.000 -0.017 0.000 1.114 99 F HN 0.160 nan 8.300 nan 0.000 0.584 100 G N 0.115 108.994 108.800 0.131 0.000 2.675 100 G HA2 -0.146 3.814 3.960 0.001 0.000 0.686 100 G HA3 -0.146 3.814 3.960 0.001 0.000 0.686 100 G C 0.286 175.285 174.900 0.164 0.000 1.215 100 G CA -0.622 44.550 45.100 0.120 0.000 0.777 100 G HN -0.108 nan 8.290 nan 0.000 0.638 101 V N 2.323 122.326 119.914 0.147 0.000 2.343 101 V HA -0.114 4.007 4.120 0.001 0.000 0.247 101 V C 0.621 176.768 176.094 0.088 0.000 1.051 101 V CA 2.884 65.258 62.300 0.124 0.000 1.036 101 V CB -1.086 30.784 31.823 0.079 0.000 0.654 101 V HN 0.656 nan 8.190 nan 0.000 0.451 102 P HA -0.110 nan 4.420 nan 0.000 0.214 102 P C 2.073 179.411 177.300 0.063 0.000 1.163 102 P CA 1.767 64.903 63.100 0.059 0.000 0.883 102 P CB -0.099 31.631 31.700 0.051 0.000 0.788 103 S N -1.301 114.447 115.700 0.080 0.000 2.382 103 S HA -0.119 4.352 4.470 0.001 0.000 0.228 103 S C 1.873 176.516 174.600 0.071 0.000 1.027 103 S CA 1.760 60.003 58.200 0.070 0.000 0.991 103 S CB -1.274 61.979 63.200 0.089 0.000 0.823 103 S HN 0.275 nan 8.310 nan 0.000 0.469 104 T N 2.418 117.038 114.554 0.110 0.000 2.777 104 T HA 0.055 4.406 4.350 0.001 0.000 0.266 104 T C 1.723 176.462 174.700 0.065 0.000 1.040 104 T CA 0.986 63.153 62.100 0.112 0.000 1.141 104 T CB -0.325 68.651 68.868 0.179 0.000 0.868 104 T HN 0.327 nan 8.240 nan 0.000 0.444 105 I N 1.525 122.126 120.570 0.051 0.000 2.179 105 I HA -0.204 3.967 4.170 0.001 0.000 0.242 105 I C 2.589 178.718 176.117 0.020 0.000 1.088 105 I CA 1.339 62.654 61.300 0.026 0.000 1.357 105 I CB -0.447 37.571 38.000 0.030 0.000 1.051 105 I HN 0.230 nan 8.210 nan 0.000 0.409 106 N N 0.434 119.154 118.700 0.033 0.000 2.104 106 N HA -0.175 4.565 4.740 0.001 0.000 0.190 106 N C 1.722 177.265 175.510 0.056 0.000 1.024 106 N CA 2.101 55.172 53.050 0.036 0.000 0.853 106 N CB -0.061 38.435 38.487 0.015 0.000 1.008 106 N HN 0.187 nan 8.380 nan 0.000 0.424 107 T N -0.334 114.251 114.554 0.052 0.000 2.746 107 T HA -0.056 4.294 4.350 0.001 0.000 0.267 107 T C 1.835 176.582 174.700 0.080 0.000 1.039 107 T CA 1.268 63.426 62.100 0.097 0.000 1.142 107 T CB -0.579 68.336 68.868 0.078 0.000 0.866 107 T HN 0.427 nan 8.240 nan 0.000 0.444 108 A N 2.141 124.958 122.820 -0.005 0.000 1.877 108 A HA -0.140 4.180 4.320 0.001 0.000 0.216 108 A C 2.146 179.459 177.584 -0.451 0.000 1.186 108 A CA 1.780 53.721 52.037 -0.161 0.000 0.620 108 A CB -0.884 18.023 19.000 -0.155 0.000 0.822 108 A HN 0.609 nan 8.150 nan 0.000 0.443 109 N N -2.043 116.479 118.700 -0.297 0.000 2.223 109 N HA -0.179 4.561 4.740 0.001 0.000 0.185 109 N C 1.707 177.252 175.510 0.058 0.000 1.016 109 N CA 1.359 54.265 53.050 -0.241 0.000 0.863 109 N CB -0.251 38.275 38.487 0.065 0.000 0.983 109 N HN 0.641 nan 8.380 nan 0.000 0.429 110 Y N 1.640 121.935 120.300 -0.008 0.000 2.200 110 Y HA -0.080 4.471 4.550 0.001 0.000 0.290 110 Y C 2.117 178.043 175.900 0.043 0.000 1.137 110 Y CA 1.300 59.450 58.100 0.084 0.000 1.163 110 Y CB -0.117 38.340 38.460 -0.006 0.000 0.988 110 Y HN -0.010 nan 8.280 nan 0.000 0.518 111 M N -0.868 118.612 119.600 -0.200 0.000 2.374 111 M HA -0.226 4.255 4.480 0.001 0.000 0.264 111 M C 1.912 178.137 176.300 -0.123 0.000 1.067 111 M CA 1.184 56.293 55.300 -0.318 0.000 1.103 111 M CB -1.592 30.797 32.600 -0.351 0.000 1.402 111 M HN 0.478 nan 8.290 nan 0.000 0.444 112 Y N -1.008 119.178 120.300 -0.189 0.000 2.181 112 Y HA -0.234 4.316 4.550 0.001 0.000 0.288 112 Y C 2.100 177.787 175.900 -0.356 0.000 1.146 112 Y CA 0.754 58.678 58.100 -0.293 0.000 1.164 112 Y CB -0.306 37.846 38.460 -0.513 0.000 0.982 112 Y HN 0.068 nan 8.280 nan 0.000 0.515 113 F N -0.741 119.267 119.950 0.097 0.000 2.456 113 F HA -0.080 4.448 4.527 0.001 0.000 0.298 113 F C 2.161 177.887 175.800 -0.123 0.000 1.104 113 F CA 0.377 58.382 58.000 0.007 0.000 1.435 113 F CB -0.130 38.861 39.000 -0.014 0.000 1.078 113 F HN -0.137 nan 8.300 nan 0.000 0.546 114 R N 0.558 120.969 120.500 -0.148 0.000 2.075 114 R HA -0.025 4.315 4.340 0.001 0.000 0.232 114 R C 2.406 178.639 176.300 -0.111 0.000 1.126 114 R CA 1.150 57.123 56.100 -0.213 0.000 0.963 114 R CB -1.241 28.840 30.300 -0.364 0.000 0.858 114 R HN 0.303 nan 8.270 nan 0.000 0.435 115 A N 1.540 124.323 122.820 -0.062 0.000 1.865 115 A HA -0.179 4.142 4.320 0.001 0.000 0.217 115 A C 2.250 179.743 177.584 -0.151 0.000 1.191 115 A CA 1.675 53.705 52.037 -0.012 0.000 0.623 115 A CB -0.575 18.516 19.000 0.151 0.000 0.826 115 A HN 0.273 nan 8.150 nan 0.000 0.444 116 M N -0.819 118.689 119.600 -0.153 0.000 2.149 116 M HA -0.255 4.226 4.480 0.001 0.000 0.261 116 M C 2.367 178.489 176.300 -0.297 0.000 1.064 116 M CA 2.330 57.314 55.300 -0.527 0.000 1.102 116 M CB -0.278 32.280 32.600 -0.070 0.000 1.369 116 M HN 0.680 nan 8.290 nan 0.000 0.408 117 Q N 0.397 120.127 119.800 -0.116 0.000 2.084 117 Q HA -0.159 4.181 4.340 0.001 0.000 0.202 117 Q C 1.876 177.835 176.000 -0.068 0.000 0.978 117 Q CA 1.386 57.153 55.803 -0.060 0.000 0.844 117 Q CB -0.177 28.538 28.738 -0.038 0.000 0.898 117 Q HN 0.614 nan 8.270 nan 0.000 0.426 118 L N 0.091 121.257 121.223 -0.094 0.000 2.353 118 L HA -0.144 4.196 4.340 0.001 0.000 0.220 118 L C 2.150 178.982 176.870 -0.064 0.000 1.133 118 L CA 0.233 55.032 54.840 -0.069 0.000 0.798 118 L CB -0.271 41.750 42.059 -0.063 0.000 0.922 118 L HN 0.154 nan 8.230 nan 0.000 0.445 119 V N -1.088 118.753 119.914 -0.121 0.000 2.490 119 V HA -0.261 3.859 4.120 0.001 0.000 0.250 119 V C 2.481 178.658 176.094 0.139 0.000 1.061 119 V CA 1.816 64.065 62.300 -0.085 0.000 1.064 119 V CB -0.424 31.227 31.823 -0.288 0.000 0.670 119 V HN 0.408 nan 8.190 nan 0.000 0.461 120 S N -0.605 115.211 115.700 0.193 0.000 2.419 120 S HA -0.251 4.220 4.470 0.001 0.000 0.235 120 S C 1.815 176.433 174.600 0.030 0.000 1.019 120 S CA 1.230 59.500 58.200 0.116 0.000 0.982 120 S CB -0.298 62.881 63.200 -0.035 0.000 0.789 120 S HN 0.680 nan 8.310 nan 0.000 0.490 121 Q N -0.062 119.752 119.800 0.024 0.000 2.444 121 Q HA 0.205 4.545 4.340 0.001 0.000 0.206 121 Q C 1.437 177.447 176.000 0.016 0.000 0.948 121 Q CA 0.217 56.023 55.803 0.006 0.000 0.946 121 Q CB -0.036 28.700 28.738 -0.004 0.000 1.027 121 Q HN 0.520 nan 8.270 nan 0.000 0.513 122 L N -0.715 120.532 121.223 0.040 0.000 2.307 122 L HA 0.066 4.407 4.340 0.001 0.000 0.211 122 L C 0.549 177.444 176.870 0.042 0.000 1.099 122 L CA 0.708 55.569 54.840 0.035 0.000 0.816 122 L CB 0.390 42.468 42.059 0.031 0.000 0.952 122 L HN 0.059 nan 8.230 nan 0.000 0.455 123 T N -3.287 111.303 114.554 0.060 0.000 2.739 123 T HA 0.244 4.595 4.350 0.001 0.000 0.303 123 T C 0.448 175.159 174.700 0.018 0.000 1.389 123 T CA -0.046 62.082 62.100 0.047 0.000 1.001 123 T CB 1.846 70.760 68.868 0.077 0.000 1.436 123 T HN -0.029 nan 8.240 nan 0.000 0.500 124 T N -2.136 112.421 114.554 0.004 0.000 2.955 124 T HA 0.272 4.623 4.350 0.001 0.000 0.251 124 T C 0.366 175.058 174.700 -0.012 0.000 1.002 124 T CA -0.240 61.844 62.100 -0.028 0.000 0.970 124 T CB -0.138 68.716 68.868 -0.024 0.000 1.091 124 T HN 0.377 nan 8.240 nan 0.000 0.495 125 K N 2.640 123.054 120.400 0.023 0.000 2.419 125 K HA 0.109 4.429 4.320 0.001 0.000 0.282 125 K C 0.903 177.549 176.600 0.077 0.000 1.056 125 K CA -0.195 56.117 56.287 0.041 0.000 1.035 125 K CB 0.655 33.183 32.500 0.047 0.000 0.921 125 K HN 0.144 nan 8.250 nan 0.000 0.472 126 E N 3.054 123.288 120.200 0.058 0.000 2.110 126 E HA -0.140 4.211 4.350 0.001 0.000 0.193 126 E C -0.897 175.793 176.600 0.150 0.000 0.988 126 E CA 1.444 57.902 56.400 0.097 0.000 0.804 126 E CB -0.911 28.820 29.700 0.051 0.000 0.745 126 E HN 0.527 nan 8.360 nan 0.000 0.458 127 P HA -0.112 nan 4.420 nan 0.000 0.215 127 P C 1.751 179.119 177.300 0.114 0.000 1.157 127 P CA 0.655 63.801 63.100 0.076 0.000 0.863 127 P CB -0.013 31.708 31.700 0.036 0.000 0.787 128 L N -1.400 119.886 121.223 0.106 0.000 1.994 128 L HA -0.175 4.166 4.340 0.001 0.000 0.208 128 L C 2.399 179.344 176.870 0.126 0.000 1.071 128 L CA 1.780 56.679 54.840 0.097 0.000 0.745 128 L CB -1.670 40.436 42.059 0.079 0.000 0.892 128 L HN -0.089 nan 8.230 nan 0.000 0.431 129 Y N -0.421 119.902 120.300 0.038 0.000 2.102 129 Y HA -0.384 4.166 4.550 0.001 0.000 0.280 129 Y C 2.875 178.796 175.900 0.036 0.000 1.178 129 Y CA 2.463 60.575 58.100 0.021 0.000 1.146 129 Y CB -0.646 37.822 38.460 0.013 0.000 0.968 129 Y HN 0.477 nan 8.280 nan 0.000 0.504 130 H N 0.220 119.302 119.070 0.020 0.000 2.387 130 H HA -0.137 4.420 4.556 0.001 0.000 0.299 130 H C 1.603 176.873 175.328 -0.097 0.000 1.090 130 H CA 1.832 57.846 56.048 -0.057 0.000 1.332 130 H CB -0.115 29.671 29.762 0.040 0.000 1.386 130 H HN 0.418 nan 8.280 nan 0.000 0.516 131 N N 0.832 119.605 118.700 0.121 0.000 2.106 131 N HA -0.107 4.633 4.740 0.001 0.000 0.188 131 N C 2.465 177.942 175.510 -0.055 0.000 1.029 131 N CA 0.804 53.896 53.050 0.070 0.000 0.848 131 N CB -0.551 37.976 38.487 0.066 0.000 1.007 131 N HN 0.344 nan 8.380 nan 0.000 0.423 132 L N 0.857 122.013 121.223 -0.112 0.000 1.971 132 L HA -0.169 4.172 4.340 0.001 0.000 0.215 132 L C 2.147 178.889 176.870 -0.215 0.000 1.072 132 L CA 0.997 55.744 54.840 -0.156 0.000 0.758 132 L CB -0.558 41.386 42.059 -0.191 0.000 0.889 132 L HN 0.119 nan 8.230 nan 0.000 0.433 133 I N -0.285 120.033 120.570 -0.420 0.000 2.194 133 I HA -0.294 3.877 4.170 0.001 0.000 0.246 133 I C 2.581 178.602 176.117 -0.159 0.000 1.093 133 I CA 1.795 62.881 61.300 -0.358 0.000 1.355 133 I CB -1.419 36.269 38.000 -0.521 0.000 1.046 133 I HN 0.342 nan 8.210 nan 0.000 0.413 134 T N 1.549 115.973 114.554 -0.216 0.000 2.708 134 T HA -0.120 4.231 4.350 0.001 0.000 0.266 134 T C 2.057 176.733 174.700 -0.040 0.000 1.037 134 T CA 1.342 63.368 62.100 -0.123 0.000 1.146 134 T CB -0.228 68.586 68.868 -0.090 0.000 0.865 134 T HN 0.225 nan 8.240 nan 0.000 0.435 135 I N 0.289 120.846 120.570 -0.023 0.000 2.163 135 I HA -0.181 3.990 4.170 0.001 0.000 0.243 135 I C 2.127 178.257 176.117 0.023 0.000 1.085 135 I CA 1.466 62.766 61.300 0.001 0.000 1.347 135 I CB -0.478 37.527 38.000 0.008 0.000 1.044 135 I HN 0.165 nan 8.210 nan 0.000 0.408 136 F N 2.091 121.965 119.950 -0.126 0.000 2.091 136 F HA -0.315 4.212 4.527 0.001 0.000 0.299 136 F C 2.417 178.138 175.800 -0.131 0.000 1.103 136 F CA 1.996 59.917 58.000 -0.133 0.000 1.228 136 F CB -0.483 38.425 39.000 -0.155 0.000 0.984 136 F HN 0.082 nan 8.300 nan 0.000 0.477 137 N N 0.656 119.364 118.700 0.014 0.000 2.058 137 N HA -0.189 4.552 4.740 0.001 0.000 0.191 137 N C 1.830 177.261 175.510 -0.131 0.000 1.037 137 N CA 1.961 54.958 53.050 -0.089 0.000 0.848 137 N CB -0.349 38.120 38.487 -0.030 0.000 1.021 137 N HN 0.495 nan 8.380 nan 0.000 0.422 138 E N 0.235 120.385 120.200 -0.084 0.000 2.058 138 E HA -0.169 4.182 4.350 0.001 0.000 0.194 138 E C 1.612 178.156 176.600 -0.094 0.000 0.997 138 E CA 0.946 57.303 56.400 -0.072 0.000 0.801 138 E CB -0.054 29.622 29.700 -0.041 0.000 0.746 138 E HN 0.336 nan 8.360 nan 0.000 0.450 139 E N 0.563 120.694 120.200 -0.114 0.000 2.204 139 E HA -0.096 4.255 4.350 0.001 0.000 0.194 139 E C 2.134 178.625 176.600 -0.181 0.000 0.989 139 E CA 0.558 56.882 56.400 -0.126 0.000 0.824 139 E CB -0.057 29.576 29.700 -0.112 0.000 0.756 139 E HN 0.330 nan 8.360 nan 0.000 0.477 140 L N -0.031 121.028 121.223 -0.272 0.000 2.179 140 L HA 0.003 4.344 4.340 0.001 0.000 0.208 140 L C 2.361 179.182 176.870 -0.082 0.000 1.096 140 L CA 0.466 55.139 54.840 -0.278 0.000 0.779 140 L CB -0.178 41.560 42.059 -0.535 0.000 0.922 140 L HN 0.088 nan 8.230 nan 0.000 0.443 141 I N 0.076 120.579 120.570 -0.111 0.000 2.315 141 I HA -0.263 3.908 4.170 0.001 0.000 0.248 141 I C 2.127 178.227 176.117 -0.029 0.000 1.117 141 I CA 0.906 62.171 61.300 -0.059 0.000 1.404 141 I CB -0.172 37.787 38.000 -0.069 0.000 1.071 141 I HN 0.346 nan 8.210 nan 0.000 0.419 142 N N 0.658 119.325 118.700 -0.056 0.000 2.142 142 N HA -0.170 4.571 4.740 0.001 0.000 0.186 142 N C 1.790 177.256 175.510 -0.074 0.000 1.023 142 N CA 1.069 54.085 53.050 -0.056 0.000 0.852 142 N CB -0.486 37.967 38.487 -0.056 0.000 0.998 142 N HN 0.195 nan 8.380 nan 0.000 0.424 143 L N 1.551 122.713 121.223 -0.101 0.000 1.989 143 L HA -0.168 4.173 4.340 0.001 0.000 0.211 143 L C 2.072 178.798 176.870 -0.240 0.000 1.071 143 L CA 1.855 56.588 54.840 -0.178 0.000 0.749 143 L CB -0.853 41.058 42.059 -0.246 0.000 0.890 143 L HN 0.308 nan 8.230 nan 0.000 0.431 144 H N -0.610 118.382 119.070 -0.130 0.000 2.456 144 H HA -0.079 4.477 4.556 0.001 0.000 0.296 144 H C 2.367 177.638 175.328 -0.095 0.000 1.079 144 H CA 1.408 57.395 56.048 -0.102 0.000 1.322 144 H CB 0.105 29.808 29.762 -0.098 0.000 1.388 144 H HN 0.416 nan 8.280 nan 0.000 0.538 145 R N -0.021 120.468 120.500 -0.020 0.000 2.066 145 R HA -0.069 4.272 4.340 0.001 0.000 0.232 145 R C 2.753 178.979 176.300 -0.125 0.000 1.131 145 R CA 0.997 57.060 56.100 -0.061 0.000 0.955 145 R CB -0.403 29.864 30.300 -0.055 0.000 0.851 145 R HN 0.250 nan 8.270 nan 0.000 0.432 146 G N 0.520 109.238 108.800 -0.137 0.000 2.418 146 G HA2 -0.340 3.621 3.960 0.001 0.000 0.217 146 G HA3 -0.340 3.621 3.960 0.001 0.000 0.217 146 G C 1.383 176.152 174.900 -0.219 0.000 1.158 146 G CA 0.733 45.722 45.100 -0.184 0.000 0.771 146 G HN 0.258 nan 8.290 nan 0.000 0.545 147 Q N 0.639 120.332 119.800 -0.179 0.000 2.124 147 Q HA 0.069 4.410 4.340 0.001 0.000 0.202 147 Q C 2.511 178.427 176.000 -0.139 0.000 0.977 147 Q CA 1.996 57.704 55.803 -0.159 0.000 0.850 147 Q CB -0.853 27.776 28.738 -0.181 0.000 0.901 147 Q HN 0.311 nan 8.270 nan 0.000 0.429 148 G N 0.331 109.057 108.800 -0.123 0.000 2.422 148 G HA2 -0.188 3.772 3.960 0.001 0.000 0.218 148 G HA3 -0.188 3.772 3.960 0.001 0.000 0.218 148 G C 1.333 176.137 174.900 -0.160 0.000 1.146 148 G CA 0.824 45.876 45.100 -0.081 0.000 0.769 148 G HN 0.361 nan 8.290 nan 0.000 0.547 149 L N 0.037 121.049 121.223 -0.351 0.000 2.005 149 L HA -0.040 4.301 4.340 0.001 0.000 0.207 149 L C 2.581 178.909 176.870 -0.903 0.000 1.072 149 L CA 1.432 55.814 54.840 -0.763 0.000 0.744 149 L CB -0.478 40.951 42.059 -1.050 0.000 0.895 149 L HN 0.149 nan 8.230 nan 0.000 0.433 150 D N 0.454 120.493 120.400 -0.602 0.000 2.133 150 D HA -0.213 4.427 4.640 0.001 0.000 0.195 150 D C 2.149 178.412 176.300 -0.062 0.000 0.997 150 D CA 1.397 55.246 54.000 -0.253 0.000 0.840 150 D CB -0.010 40.724 40.800 -0.110 0.000 0.947 150 D HN 0.231 nan 8.370 nan 0.000 0.452 151 I N -0.738 119.790 120.570 -0.070 0.000 2.252 151 I HA -0.258 3.912 4.170 0.001 0.000 0.245 151 I C 2.026 178.186 176.117 0.072 0.000 1.102 151 I CA 0.804 62.105 61.300 0.003 0.000 1.385 151 I CB -0.304 37.699 38.000 0.005 0.000 1.064 151 I HN 0.102 nan 8.210 nan 0.000 0.414 152 Y N 0.970 121.267 120.300 -0.005 0.000 2.114 152 Y HA -0.299 4.252 4.550 0.001 0.000 0.284 152 Y C 2.309 178.415 175.900 0.343 0.000 1.143 152 Y CA 1.761 59.984 58.100 0.204 0.000 1.135 152 Y CB -0.284 38.244 38.460 0.112 0.000 0.980 152 Y HN 0.110 nan 8.280 nan 0.000 0.499 153 W N 0.732 122.223 121.300 0.318 0.000 2.305 153 W HA -0.251 4.410 4.660 0.001 0.000 0.308 153 W C 2.741 179.303 176.519 0.071 0.000 1.226 153 W CA 1.835 59.304 57.345 0.207 0.000 1.253 153 W CB -1.329 28.233 29.460 0.170 0.000 1.146 153 W HN 0.164 nan 8.180 nan 0.000 0.507 154 R N 0.496 121.151 120.500 0.258 0.000 2.062 154 R HA -0.138 4.203 4.340 0.001 0.000 0.231 154 R C 1.480 177.745 176.300 -0.057 0.000 1.136 154 R CA 2.033 58.188 56.100 0.091 0.000 0.948 154 R CB -0.552 29.784 30.300 0.060 0.000 0.845 154 R HN -0.072 nan 8.270 nan 0.000 0.430 155 D N -0.676 119.611 120.400 -0.187 0.000 2.348 155 D HA -0.077 4.564 4.640 0.001 0.000 0.216 155 D C 0.434 176.240 176.300 -0.824 0.000 0.970 155 D CA 0.855 54.566 54.000 -0.482 0.000 0.889 155 D CB 0.159 40.607 40.800 -0.587 0.000 0.912 155 D HN 0.254 nan 8.370 nan 0.000 0.524 156 F N -0.243 119.580 119.950 -0.212 0.000 2.729 156 F HA 0.221 4.748 4.527 0.001 0.000 0.315 156 F C 0.448 176.202 175.800 -0.077 0.000 1.102 156 F CA -0.858 57.007 58.000 -0.226 0.000 1.204 156 F CB 0.156 38.837 39.000 -0.532 0.000 1.052 156 F HN -0.196 nan 8.300 nan 0.000 0.551 157 L N 4.479 125.738 121.223 0.060 0.000 2.543 157 L HA 0.059 4.399 4.340 0.001 0.000 0.285 157 L C -1.380 175.521 176.870 0.052 0.000 1.236 157 L CA -0.617 54.263 54.840 0.066 0.000 0.871 157 L CB 0.265 42.339 42.059 0.026 0.000 1.121 157 L HN -0.091 nan 8.230 nan 0.000 0.501 158 P HA 0.027 nan 4.420 nan 0.000 0.254 158 P C 0.639 177.995 177.300 0.093 0.000 1.494 158 P CA -0.077 63.063 63.100 0.066 0.000 0.961 158 P CB 0.278 32.014 31.700 0.059 0.000 1.493 159 E N 0.759 121.041 120.200 0.135 0.000 2.114 159 E HA -0.136 4.215 4.350 0.001 0.000 0.199 159 E C 0.134 176.822 176.600 0.146 0.000 1.008 159 E CA 1.034 57.527 56.400 0.156 0.000 0.810 159 E CB -0.004 29.830 29.700 0.223 0.000 0.739 159 E HN 0.337 nan 8.360 nan 0.000 0.456 160 I N 1.437 122.100 120.570 0.155 0.000 2.512 160 I HA 0.214 4.384 4.170 0.001 0.000 0.287 160 I C -0.837 175.238 176.117 -0.070 0.000 1.069 160 I CA -0.756 60.586 61.300 0.070 0.000 1.056 160 I CB 2.109 40.212 38.000 0.171 0.000 1.229 160 I HN -0.048 nan 8.210 nan 0.000 0.429 161 I N 7.952 128.456 120.570 -0.110 0.000 2.307 161 I HA 0.282 4.453 4.170 0.001 0.000 0.287 161 I C -1.913 174.029 176.117 -0.292 0.000 1.054 161 I CA -1.942 59.260 61.300 -0.163 0.000 1.218 161 I CB 0.493 38.461 38.000 -0.053 0.000 1.398 161 I HN 0.256 nan 8.210 nan 0.000 0.475 162 P HA 0.116 nan 4.420 nan 0.000 0.269 162 P C 0.021 177.118 177.300 -0.339 0.000 1.209 162 P CA 0.077 62.780 63.100 -0.662 0.000 0.776 162 P CB 0.808 31.706 31.700 -1.336 0.000 0.876 163 T N -1.864 112.559 114.554 -0.218 0.000 2.897 163 T HA 0.139 4.489 4.350 0.001 0.000 0.278 163 T C 1.311 175.967 174.700 -0.073 0.000 0.981 163 T CA -0.560 61.461 62.100 -0.131 0.000 0.973 163 T CB 1.022 69.847 68.868 -0.071 0.000 1.092 163 T HN 0.483 nan 8.240 nan 0.000 0.543 164 Q N -0.185 119.573 119.800 -0.070 0.000 2.197 164 Q HA -0.225 4.116 4.340 0.001 0.000 0.207 164 Q C 2.056 178.153 176.000 0.161 0.000 0.984 164 Q CA 2.039 57.839 55.803 -0.006 0.000 0.869 164 Q CB -0.096 28.642 28.738 0.001 0.000 0.906 164 Q HN 0.912 nan 8.270 nan 0.000 0.426 165 E N -0.220 120.055 120.200 0.125 0.000 2.046 165 E HA -0.189 4.162 4.350 0.001 0.000 0.190 165 E C 1.997 178.702 176.600 0.176 0.000 0.982 165 E CA 1.131 57.624 56.400 0.155 0.000 0.800 165 E CB -0.066 29.699 29.700 0.109 0.000 0.756 165 E HN 0.387 nan 8.360 nan 0.000 0.449 166 M N -0.205 119.477 119.600 0.138 0.000 2.108 166 M HA -0.176 4.304 4.480 0.001 0.000 0.261 166 M C 2.231 178.750 176.300 0.366 0.000 1.066 166 M CA 1.643 57.063 55.300 0.201 0.000 1.107 166 M CB -0.432 32.212 32.600 0.073 0.000 1.356 166 M HN 0.272 nan 8.290 nan 0.000 0.406 167 Y N 1.092 121.495 120.300 0.172 0.000 2.181 167 Y HA -0.209 4.342 4.550 0.001 0.000 0.288 167 Y C 1.830 177.903 175.900 0.288 0.000 1.146 167 Y CA 1.619 59.903 58.100 0.306 0.000 1.164 167 Y CB -0.177 38.381 38.460 0.163 0.000 0.982 167 Y HN 0.084 nan 8.280 nan 0.000 0.515 168 L N 0.244 121.679 121.223 0.353 0.000 2.141 168 L HA -0.200 4.140 4.340 0.001 0.000 0.209 168 L C 1.998 178.931 176.870 0.105 0.000 1.094 168 L CA 0.966 55.944 54.840 0.230 0.000 0.763 168 L CB -0.547 41.694 42.059 0.304 0.000 0.908 168 L HN 0.268 nan 8.230 nan 0.000 0.437 169 N N -0.345 118.434 118.700 0.132 0.000 2.216 169 N HA -0.160 4.581 4.740 0.001 0.000 0.183 169 N C 1.838 177.367 175.510 0.032 0.000 1.017 169 N CA 1.016 54.118 53.050 0.087 0.000 0.861 169 N CB -0.214 38.340 38.487 0.112 0.000 0.986 169 N HN 0.229 nan 8.380 nan 0.000 0.428 170 M N 1.008 120.634 119.600 0.044 0.000 2.080 170 M HA -0.090 4.391 4.480 0.001 0.000 0.260 170 M C 1.596 177.812 176.300 -0.141 0.000 1.068 170 M CA 1.264 56.516 55.300 -0.079 0.000 1.109 170 M CB -0.416 32.125 32.600 -0.098 0.000 1.342 170 M HN -0.122 nan 8.290 nan 0.000 0.405 171 V N 0.736 120.534 119.914 -0.194 0.000 2.407 171 V HA -0.300 3.820 4.120 0.001 0.000 0.248 171 V C 2.701 178.750 176.094 -0.076 0.000 1.055 171 V CA 1.389 63.589 62.300 -0.167 0.000 1.049 171 V CB -0.739 30.972 31.823 -0.187 0.000 0.662 171 V HN 0.461 nan 8.190 nan 0.000 0.455 172 M N -0.128 119.445 119.600 -0.045 0.000 2.149 172 M HA -0.157 4.324 4.480 0.001 0.000 0.261 172 M C 2.058 178.339 176.300 -0.032 0.000 1.064 172 M CA 1.619 56.903 55.300 -0.026 0.000 1.102 172 M CB -1.375 31.224 32.600 -0.001 0.000 1.369 172 M HN 0.455 nan 8.290 nan 0.000 0.408 173 N N -0.148 118.525 118.700 -0.046 0.000 2.132 173 N HA -0.124 4.616 4.740 0.001 0.000 0.187 173 N C 1.753 177.222 175.510 -0.069 0.000 1.038 173 N CA 1.062 54.079 53.050 -0.056 0.000 0.846 173 N CB -0.152 38.293 38.487 -0.070 0.000 1.012 173 N HN 0.379 nan 8.380 nan 0.000 0.429 174 K N 0.603 120.951 120.400 -0.086 0.000 1.967 174 K HA -0.059 4.262 4.320 0.001 0.000 0.212 174 K C 1.937 178.513 176.600 -0.039 0.000 1.044 174 K CA 1.730 57.965 56.287 -0.088 0.000 0.942 174 K CB -0.173 32.265 32.500 -0.103 0.000 0.726 174 K HN 0.064 nan 8.250 nan 0.000 0.440 175 T N -0.045 114.508 114.554 -0.001 0.000 2.701 175 T HA -0.081 4.269 4.350 0.001 0.000 0.263 175 T C 1.914 176.710 174.700 0.160 0.000 1.040 175 T CA 1.267 63.422 62.100 0.091 0.000 1.147 175 T CB -0.880 68.044 68.868 0.094 0.000 0.865 175 T HN 0.523 nan 8.240 nan 0.000 0.426 176 G N 1.326 110.159 108.800 0.055 0.000 2.503 176 G HA2 -0.150 3.810 3.960 0.001 0.000 0.221 176 G HA3 -0.150 3.810 3.960 0.001 0.000 0.221 176 G C 1.689 176.631 174.900 0.070 0.000 1.131 176 G CA 1.163 46.293 45.100 0.050 0.000 0.756 176 G HN 0.593 nan 8.290 nan 0.000 0.572 177 G N 0.984 109.792 108.800 0.014 0.000 2.586 177 G HA2 -0.267 3.693 3.960 0.001 0.000 0.218 177 G HA3 -0.267 3.693 3.960 0.001 0.000 0.218 177 G C 1.778 176.655 174.900 -0.038 0.000 1.216 177 G CA 0.952 46.032 45.100 -0.033 0.000 0.786 177 G HN 0.424 nan 8.290 nan 0.000 0.583 178 L N -0.951 120.242 121.223 -0.050 0.000 2.046 178 L HA 0.008 4.348 4.340 0.001 0.000 0.208 178 L C 2.837 179.612 176.870 -0.158 0.000 1.077 178 L CA 0.849 55.608 54.840 -0.136 0.000 0.747 178 L CB -0.387 41.544 42.059 -0.213 0.000 0.896 178 L HN 0.177 nan 8.230 nan 0.000 0.432 179 F N -0.036 119.841 119.950 -0.121 0.000 2.134 179 F HA -0.192 4.336 4.527 0.001 0.000 0.299 179 F C 2.772 178.528 175.800 -0.073 0.000 1.097 179 F CA 1.352 59.285 58.000 -0.111 0.000 1.264 179 F CB -0.304 38.620 39.000 -0.126 0.000 1.001 179 F HN -0.087 nan 8.300 nan 0.000 0.479 180 R N -0.296 120.277 120.500 0.123 0.000 2.115 180 R HA -0.133 4.208 4.340 0.001 0.000 0.230 180 R C 2.123 178.434 176.300 0.019 0.000 1.111 180 R CA 1.082 57.217 56.100 0.057 0.000 0.976 180 R CB -0.686 29.632 30.300 0.031 0.000 0.870 180 R HN 0.251 nan 8.270 nan 0.000 0.445 181 L N 0.769 121.985 121.223 -0.012 0.000 1.989 181 L HA -0.169 4.171 4.340 0.001 0.000 0.211 181 L C 1.905 178.769 176.870 -0.010 0.000 1.071 181 L CA 2.066 56.892 54.840 -0.025 0.000 0.749 181 L CB -0.999 41.022 42.059 -0.063 0.000 0.890 181 L HN 0.020 nan 8.230 nan 0.000 0.431 182 T N 0.130 114.665 114.554 -0.032 0.000 2.635 182 T HA -0.234 4.117 4.350 0.001 0.000 0.267 182 T C 1.839 176.540 174.700 0.001 0.000 1.040 182 T CA 2.120 64.203 62.100 -0.028 0.000 1.156 182 T CB -0.520 68.303 68.868 -0.075 0.000 0.863 182 T HN 0.392 nan 8.240 nan 0.000 0.430 183 L N 0.789 122.025 121.223 0.023 0.000 2.027 183 L HA 0.037 4.377 4.340 0.001 0.000 0.206 183 L C 2.566 179.451 176.870 0.025 0.000 1.074 183 L CA 1.641 56.503 54.840 0.037 0.000 0.745 183 L CB -0.322 41.779 42.059 0.070 0.000 0.898 183 L HN 0.040 nan 8.230 nan 0.000 0.433 184 R N -0.661 119.853 120.500 0.023 0.000 2.105 184 R HA -0.151 4.189 4.340 0.001 0.000 0.239 184 R C 2.272 178.580 176.300 0.012 0.000 1.135 184 R CA 1.725 57.835 56.100 0.017 0.000 0.967 184 R CB -0.529 29.779 30.300 0.014 0.000 0.861 184 R HN 0.412 nan 8.270 nan 0.000 0.442 185 L N -0.055 121.175 121.223 0.012 0.000 2.056 185 L HA -0.169 4.172 4.340 0.001 0.000 0.207 185 L C 2.466 179.339 176.870 0.006 0.000 1.078 185 L CA 1.323 56.168 54.840 0.008 0.000 0.749 185 L CB -0.225 41.841 42.059 0.012 0.000 0.901 185 L HN 0.243 nan 8.230 nan 0.000 0.433 186 M N -0.863 118.741 119.600 0.006 0.000 2.132 186 M HA -0.209 4.271 4.480 0.001 0.000 0.263 186 M C 2.022 178.324 176.300 0.003 0.000 1.065 186 M CA 1.620 56.922 55.300 0.004 0.000 1.122 186 M CB -0.338 32.265 32.600 0.004 0.000 1.365 186 M HN 0.160 nan 8.290 nan 0.000 0.411 187 E N 0.209 120.412 120.200 0.004 0.000 2.265 187 E HA -0.158 4.193 4.350 0.001 0.000 0.196 187 E C 1.884 178.486 176.600 0.004 0.000 0.996 187 E CA 1.099 57.499 56.400 0.001 0.000 0.832 187 E CB -0.055 29.646 29.700 0.003 0.000 0.756 187 E HN 0.518 nan 8.360 nan 0.000 0.491 188 A N 0.199 123.023 122.820 0.007 0.000 2.081 188 A HA 0.046 4.366 4.320 0.001 0.000 0.214 188 A C 1.905 179.496 177.584 0.011 0.000 1.158 188 A CA 0.337 52.380 52.037 0.010 0.000 0.724 188 A CB 0.061 19.067 19.000 0.010 0.000 0.826 188 A HN 0.113 nan 8.150 nan 0.000 0.463 189 L N -0.452 120.776 121.223 0.008 0.000 2.513 189 L HA 0.101 4.442 4.340 0.001 0.000 0.222 189 L C 1.326 178.199 176.870 0.006 0.000 1.096 189 L CA 0.118 54.963 54.840 0.009 0.000 0.857 189 L CB -0.030 42.033 42.059 0.008 0.000 1.026 189 L HN 0.350 nan 8.230 nan 0.000 0.469 190 S N 1.841 117.543 115.700 0.003 0.000 2.575 190 S HA 0.025 4.496 4.470 0.001 0.000 0.295 190 S C -0.880 173.720 174.600 0.001 0.000 1.267 190 S CA -1.030 57.169 58.200 -0.000 0.000 1.074 190 S CB 0.609 63.806 63.200 -0.004 0.000 0.829 190 S HN 0.092 nan 8.310 nan 0.000 0.497 191 P HA 0.029 nan 4.420 nan 0.000 0.224 191 P C 0.455 177.755 177.300 0.000 0.000 1.157 191 P CA 0.255 63.355 63.100 0.001 0.000 0.799 191 P CB -0.064 31.636 31.700 0.001 0.000 0.809 197 H N 0.554 119.618 119.070 -0.011 0.000 2.546 197 H HA 0.658 5.215 4.556 0.001 0.000 0.365 197 H C 0.203 175.533 175.328 0.003 0.000 1.220 197 H CA 0.348 56.395 56.048 -0.003 0.000 1.386 197 H CB 0.875 30.635 29.762 -0.002 0.000 1.510 197 H HN 0.415 nan 8.280 nan 0.000 0.591 198 S N 0.577 116.278 115.700 0.003 0.000 2.533 198 S HA 0.057 4.527 4.470 0.001 0.000 0.282 198 S C 1.366 175.904 174.600 -0.104 0.000 1.304 198 S CA -0.737 57.434 58.200 -0.049 0.000 1.063 198 S CB -0.282 62.931 63.200 0.023 0.000 0.881 198 S HN 0.569 nan 8.310 nan 0.000 0.493 199 L N 5.563 126.722 121.223 -0.107 0.000 2.627 199 L HA 0.048 4.389 4.340 0.001 0.000 0.233 199 L C 1.783 178.720 176.870 0.112 0.000 1.144 199 L CA -0.054 54.768 54.840 -0.031 0.000 0.892 199 L CB -0.278 41.766 42.059 -0.025 0.000 1.039 199 L HN 0.577 nan 8.230 nan 0.000 0.442 200 V N 0.882 120.840 119.914 0.073 0.000 2.295 200 V HA -0.170 3.951 4.120 0.001 0.000 0.246 200 V C -0.086 176.055 176.094 0.079 0.000 1.049 200 V CA 1.945 64.289 62.300 0.073 0.000 1.024 200 V CB -1.210 30.642 31.823 0.049 0.000 0.648 200 V HN 0.382 nan 8.190 nan 0.000 0.447 201 P HA -0.200 nan 4.420 nan 0.000 0.215 201 P C 1.719 179.080 177.300 0.102 0.000 1.153 201 P CA 1.524 64.681 63.100 0.095 0.000 0.853 201 P CB -0.130 31.646 31.700 0.127 0.000 0.788 202 F N -0.239 119.716 119.950 0.009 0.000 2.146 202 F HA -0.120 4.407 4.527 0.001 0.000 0.298 202 F C 1.932 177.712 175.800 -0.035 0.000 1.096 202 F CA 1.137 59.134 58.000 -0.005 0.000 1.275 202 F CB -0.787 38.214 39.000 0.003 0.000 1.008 202 F HN -0.248 nan 8.300 nan 0.000 0.480 203 I N 0.838 121.333 120.570 -0.124 0.000 2.546 203 I HA -0.215 3.956 4.170 0.001 0.000 0.255 203 I C 1.953 177.885 176.117 -0.310 0.000 1.163 203 I CA 1.356 62.510 61.300 -0.243 0.000 1.457 203 I CB -0.813 37.216 38.000 0.048 0.000 1.092 203 I HN 0.203 nan 8.210 nan 0.000 0.434 204 N N -0.342 118.248 118.700 -0.182 0.000 2.142 204 N HA -0.183 4.558 4.740 0.001 0.000 0.186 204 N C 1.781 177.150 175.510 -0.235 0.000 1.023 204 N CA 0.979 53.929 53.050 -0.167 0.000 0.852 204 N CB -0.081 38.366 38.487 -0.068 0.000 0.998 204 N HN 0.224 nan 8.380 nan 0.000 0.424 205 L N 0.874 121.952 121.223 -0.242 0.000 2.093 205 L HA -0.019 4.322 4.340 0.001 0.000 0.208 205 L C 1.881 178.542 176.870 -0.347 0.000 1.085 205 L CA 1.130 55.831 54.840 -0.231 0.000 0.755 205 L CB -0.373 41.582 42.059 -0.173 0.000 0.904 205 L HN 0.139 nan 8.230 nan 0.000 0.435 206 L N -0.468 120.421 121.223 -0.557 0.000 2.141 206 L HA 0.009 4.349 4.340 0.001 0.000 0.209 206 L C 2.282 178.743 176.870 -0.681 0.000 1.094 206 L CA 1.864 56.344 54.840 -0.600 0.000 0.763 206 L CB -1.111 40.503 42.059 -0.742 0.000 0.908 206 L HN 0.314 nan 8.230 nan 0.000 0.437 207 G N -0.568 107.705 108.800 -0.880 0.000 2.402 207 G HA2 -0.204 3.757 3.960 0.001 0.000 0.216 207 G HA3 -0.204 3.757 3.960 0.001 0.000 0.216 207 G C 1.613 176.327 174.900 -0.309 0.000 1.162 207 G CA 0.987 45.539 45.100 -0.913 0.000 0.777 207 G HN 0.424 nan 8.290 nan 0.000 0.539 208 I N 0.540 120.984 120.570 -0.210 0.000 2.202 208 I HA -0.115 4.056 4.170 0.001 0.000 0.242 208 I C 2.657 178.745 176.117 -0.048 0.000 1.091 208 I CA 0.758 62.016 61.300 -0.069 0.000 1.368 208 I CB -0.199 37.786 38.000 -0.025 0.000 1.058 208 I HN 0.140 nan 8.210 nan 0.000 0.410 209 I N -0.157 120.356 120.570 -0.095 0.000 2.163 209 I HA -0.368 3.803 4.170 0.001 0.000 0.243 209 I C 2.642 178.739 176.117 -0.033 0.000 1.085 209 I CA 1.776 63.028 61.300 -0.080 0.000 1.347 209 I CB -0.570 37.368 38.000 -0.102 0.000 1.044 209 I HN 0.209 nan 8.210 nan 0.000 0.408 210 Y N 1.612 121.833 120.300 -0.131 0.000 2.081 210 Y HA -0.411 4.139 4.550 0.001 0.000 0.280 210 Y C 2.802 178.714 175.900 0.019 0.000 1.163 210 Y CA 2.287 60.365 58.100 -0.036 0.000 1.135 210 Y CB -0.218 38.238 38.460 -0.006 0.000 0.970 210 Y HN 0.126 nan 8.280 nan 0.000 0.498 211 Q N 0.655 120.638 119.800 0.304 0.000 2.084 211 Q HA -0.158 4.182 4.340 0.001 0.000 0.202 211 Q C 1.988 178.075 176.000 0.145 0.000 0.978 211 Q CA 2.343 58.300 55.803 0.257 0.000 0.844 211 Q CB -0.499 28.366 28.738 0.213 0.000 0.898 211 Q HN 0.715 nan 8.270 nan 0.000 0.426 212 I N -0.311 120.294 120.570 0.059 0.000 2.546 212 I HA -0.175 3.995 4.170 0.001 0.000 0.255 212 I C 2.483 178.586 176.117 -0.024 0.000 1.163 212 I CA 0.975 62.251 61.300 -0.040 0.000 1.457 212 I CB -0.294 37.481 38.000 -0.375 0.000 1.092 212 I HN 0.192 nan 8.210 nan 0.000 0.434 213 R N 1.071 121.537 120.500 -0.057 0.000 2.115 213 R HA -0.196 4.145 4.340 0.001 0.000 0.226 213 R C 1.942 178.234 176.300 -0.013 0.000 1.100 213 R CA 1.751 57.834 56.100 -0.027 0.000 0.980 213 R CB -0.135 30.104 30.300 -0.102 0.000 0.875 213 R HN 0.256 nan 8.270 nan 0.000 0.445 214 D N 0.555 120.893 120.400 -0.103 0.000 2.097 214 D HA -0.166 4.474 4.640 0.001 0.000 0.197 214 D C 1.156 177.462 176.300 0.010 0.000 0.984 214 D CA 1.606 55.550 54.000 -0.093 0.000 0.826 214 D CB -0.173 40.584 40.800 -0.072 0.000 0.973 214 D HN 0.167 nan 8.370 nan 0.000 0.460 215 D N -1.120 119.327 120.400 0.079 0.000 2.117 215 D HA -0.171 4.470 4.640 0.001 0.000 0.197 215 D C 1.716 178.076 176.300 0.100 0.000 0.987 215 D CA 0.844 54.909 54.000 0.109 0.000 0.829 215 D CB -0.497 40.416 40.800 0.188 0.000 0.961 215 D HN 0.367 nan 8.370 nan 0.000 0.460 216 Y N 1.117 121.409 120.300 -0.012 0.000 2.153 216 Y HA -0.049 4.501 4.550 0.001 0.000 0.289 216 Y C 2.111 177.992 175.900 -0.033 0.000 1.127 216 Y CA 1.225 59.313 58.100 -0.020 0.000 1.131 216 Y CB -0.436 38.006 38.460 -0.030 0.000 0.995 216 Y HN -0.116 nan 8.280 nan 0.000 0.505 217 L N 0.688 121.864 121.223 -0.078 0.000 2.131 217 L HA -0.268 4.073 4.340 0.001 0.000 0.210 217 L C 2.472 179.236 176.870 -0.176 0.000 1.092 217 L CA 1.506 56.233 54.840 -0.189 0.000 0.759 217 L CB -0.785 41.239 42.059 -0.058 0.000 0.903 217 L HN 0.425 nan 8.230 nan 0.000 0.435 218 N N 0.662 119.287 118.700 -0.126 0.000 2.137 218 N HA -0.194 4.547 4.740 0.001 0.000 0.190 218 N C 1.765 177.194 175.510 -0.135 0.000 1.017 218 N CA 1.383 54.355 53.050 -0.129 0.000 0.859 218 N CB 0.122 38.542 38.487 -0.112 0.000 1.002 218 N HN 0.376 nan 8.380 nan 0.000 0.428 219 L N -0.238 120.889 121.223 -0.160 0.000 2.298 219 L HA 0.056 4.396 4.340 0.001 0.000 0.209 219 L C 2.321 179.117 176.870 -0.123 0.000 1.084 219 L CA 0.342 55.101 54.840 -0.135 0.000 0.816 219 L CB -0.199 41.779 42.059 -0.135 0.000 0.967 219 L HN -0.048 nan 8.230 nan 0.000 0.460 220 K N 0.773 120.997 120.400 -0.294 0.000 2.103 220 K HA -0.122 4.199 4.320 0.001 0.000 0.204 220 K C 1.498 178.021 176.600 -0.128 0.000 1.052 220 K CA 1.195 57.303 56.287 -0.298 0.000 0.945 220 K CB -0.054 32.079 32.500 -0.612 0.000 0.722 220 K HN 0.075 nan 8.250 nan 0.000 0.443 221 D N -0.655 119.686 120.400 -0.098 0.000 2.309 221 D HA -0.128 4.513 4.640 0.001 0.000 0.212 221 D C 1.276 177.611 176.300 0.058 0.000 0.968 221 D CA 0.634 54.620 54.000 -0.023 0.000 0.882 221 D CB -0.008 40.778 40.800 -0.023 0.000 0.918 221 D HN 0.169 nan 8.370 nan 0.000 0.503 222 F N 0.907 120.811 119.950 -0.077 0.000 2.148 222 F HA 0.087 4.615 4.527 0.001 0.000 0.285 222 F C 1.402 177.183 175.800 -0.032 0.000 1.092 222 F CA 0.357 58.337 58.000 -0.034 0.000 1.218 222 F CB -0.403 38.575 39.000 -0.036 0.000 1.059 222 F HN -0.216 nan 8.300 nan 0.000 0.490 231 A N 0.589 123.243 122.820 -0.277 0.000 2.687 231 A HA -0.250 4.071 4.320 0.001 0.000 0.299 231 A C 1.488 178.873 177.584 -0.331 0.000 1.497 231 A CA 1.242 53.036 52.037 -0.406 0.000 0.751 231 A CB -1.695 16.861 19.000 -0.739 0.000 1.048 231 A HN 0.578 nan 8.150 nan 0.000 0.464 232 E N -0.029 119.945 120.200 -0.377 0.000 2.209 232 E HA -0.184 4.166 4.350 0.001 0.000 0.196 232 E C 1.229 177.747 176.600 -0.136 0.000 0.993 232 E CA 1.426 57.697 56.400 -0.216 0.000 0.819 232 E CB -0.127 29.410 29.700 -0.272 0.000 0.745 232 E HN 0.804 nan 8.360 nan 0.000 0.477 233 D N 0.063 120.373 120.400 -0.150 0.000 2.265 233 D HA -0.101 4.540 4.640 0.001 0.000 0.208 233 D C 1.839 178.092 176.300 -0.078 0.000 0.977 233 D CA 0.520 54.469 54.000 -0.086 0.000 0.871 233 D CB -0.051 40.708 40.800 -0.069 0.000 0.925 233 D HN 0.261 nan 8.370 nan 0.000 0.485 234 I N -0.106 120.394 120.570 -0.118 0.000 2.480 234 I HA -0.145 4.025 4.170 0.001 0.000 0.251 234 I C 1.905 177.977 176.117 -0.076 0.000 1.124 234 I CA 0.743 61.980 61.300 -0.105 0.000 1.444 234 I CB 0.018 37.924 38.000 -0.156 0.000 1.098 234 I HN -0.088 nan 8.210 nan 0.000 0.428 235 T N -0.007 114.505 114.554 -0.070 0.000 2.929 235 T HA -0.207 4.143 4.350 0.001 0.000 0.271 235 T C 1.719 176.406 174.700 -0.021 0.000 1.085 235 T CA 1.255 63.336 62.100 -0.032 0.000 1.125 235 T CB -0.145 68.725 68.868 0.004 0.000 0.874 235 T HN 0.416 nan 8.240 nan 0.000 0.494 236 E N 0.203 120.387 120.200 -0.025 0.000 2.122 236 E HA 0.080 4.431 4.350 0.001 0.000 0.190 236 E C 1.635 178.224 176.600 -0.019 0.000 0.977 236 E CA 0.735 57.125 56.400 -0.017 0.000 0.820 236 E CB -0.013 29.680 29.700 -0.011 0.000 0.770 236 E HN 0.478 nan 8.360 nan 0.000 0.462 237 G N 1.885 110.673 108.800 -0.020 0.000 2.159 237 G HA2 -0.296 3.665 3.960 0.001 0.000 0.227 237 G HA3 -0.296 3.665 3.960 0.001 0.000 0.227 237 G C 0.153 175.060 174.900 0.013 0.000 0.986 237 G CA 0.274 45.365 45.100 -0.016 0.000 0.651 237 G HN 0.313 nan 8.290 nan 0.000 0.523 238 K N 0.681 121.096 120.400 0.025 0.000 2.550 238 K HA 0.179 4.500 4.320 0.001 0.000 0.280 238 K C 0.692 177.350 176.600 0.096 0.000 0.987 238 K CA -0.276 56.054 56.287 0.072 0.000 1.048 238 K CB 0.039 32.578 32.500 0.065 0.000 0.879 238 K HN 0.026 nan 8.250 nan 0.000 0.491 239 L N 5.520 126.848 121.223 0.176 0.000 2.423 239 L HA 0.049 4.389 4.340 0.001 0.000 0.249 239 L C 0.395 177.403 176.870 0.229 0.000 1.276 239 L CA 0.408 55.355 54.840 0.178 0.000 1.199 239 L CB -1.219 41.005 42.059 0.274 0.000 1.407 239 L HN 0.713 nan 8.230 nan 0.000 0.410 240 S N -0.456 115.324 115.700 0.133 0.000 2.596 240 S HA 0.081 4.552 4.470 0.001 0.000 0.260 240 S C 1.244 175.783 174.600 -0.101 0.000 1.336 240 S CA -0.425 57.862 58.200 0.145 0.000 0.993 240 S CB 0.704 63.961 63.200 0.096 0.000 0.923 240 S HN 0.373 nan 8.310 nan 0.000 0.567 241 F N 2.559 122.261 119.950 -0.413 0.000 2.091 241 F HA 0.052 4.580 4.527 0.001 0.000 0.299 241 F C -1.091 174.510 175.800 -0.332 0.000 1.103 241 F CA 1.382 58.940 58.000 -0.737 0.000 1.228 241 F CB -1.574 37.094 39.000 -0.554 0.000 0.984 241 F HN 0.466 nan 8.300 nan 0.000 0.477 242 P HA -0.196 nan 4.420 nan 0.000 0.215 242 P C 2.100 179.319 177.300 -0.136 0.000 1.157 242 P CA 1.560 64.619 63.100 -0.069 0.000 0.868 242 P CB -0.079 31.646 31.700 0.042 0.000 0.788 243 I N -1.093 119.404 120.570 -0.122 0.000 2.286 243 I HA -0.145 4.025 4.170 0.001 0.000 0.248 243 I C 2.183 178.197 176.117 -0.172 0.000 1.115 243 I CA 1.479 62.708 61.300 -0.118 0.000 1.392 243 I CB -1.248 36.706 38.000 -0.077 0.000 1.065 243 I HN -0.136 nan 8.210 nan 0.000 0.418 244 V N 0.655 120.417 119.914 -0.254 0.000 2.427 244 V HA -0.274 3.846 4.120 0.001 0.000 0.248 244 V C 2.605 178.508 176.094 -0.319 0.000 1.051 244 V CA 1.881 64.002 62.300 -0.299 0.000 1.048 244 V CB -0.999 30.585 31.823 -0.399 0.000 0.666 244 V HN 0.501 nan 8.190 nan 0.000 0.456 245 H N 0.801 119.568 119.070 -0.505 0.000 2.357 245 H HA -0.079 4.478 4.556 0.001 0.000 0.301 245 H C 2.232 177.388 175.328 -0.287 0.000 1.082 245 H CA 1.860 57.606 56.048 -0.503 0.000 1.342 245 H CB 0.040 29.385 29.762 -0.696 0.000 1.389 245 H HN 0.361 nan 8.280 nan 0.000 0.511 246 A N 1.547 124.313 122.820 -0.090 0.000 1.877 246 A HA -0.101 4.219 4.320 0.001 0.000 0.216 246 A C 2.905 180.458 177.584 -0.050 0.000 1.186 246 A CA 1.372 53.374 52.037 -0.057 0.000 0.620 246 A CB -0.922 18.045 19.000 -0.055 0.000 0.822 246 A HN 0.432 nan 8.150 nan 0.000 0.443 247 L N -0.352 120.805 121.223 -0.110 0.000 2.056 247 L HA -0.180 4.161 4.340 0.001 0.000 0.207 247 L C 2.328 179.212 176.870 0.022 0.000 1.078 247 L CA 1.240 56.025 54.840 -0.092 0.000 0.749 247 L CB -0.541 41.415 42.059 -0.172 0.000 0.901 247 L HN 0.430 nan 8.230 nan 0.000 0.433 248 N N -0.372 118.271 118.700 -0.094 0.000 2.250 248 N HA -0.166 4.575 4.740 0.001 0.000 0.181 248 N C 1.784 177.221 175.510 -0.122 0.000 1.017 248 N CA 1.081 54.064 53.050 -0.111 0.000 0.866 248 N CB -0.218 38.159 38.487 -0.183 0.000 0.985 248 N HN 0.207 nan 8.380 nan 0.000 0.429 249 F N 2.720 122.447 119.950 -0.372 0.000 2.069 249 F HA -0.255 4.273 4.527 0.001 0.000 0.298 249 F C 2.595 178.296 175.800 -0.165 0.000 1.113 249 F CA 2.203 59.989 58.000 -0.357 0.000 1.214 249 F CB -0.798 37.893 39.000 -0.515 0.000 0.978 249 F HN 0.049 nan 8.300 nan 0.000 0.474 250 T N -1.195 113.455 114.554 0.160 0.000 2.720 250 T HA -0.309 4.042 4.350 0.001 0.000 0.268 250 T C 2.039 176.723 174.700 -0.026 0.000 1.037 250 T CA 1.761 63.926 62.100 0.109 0.000 1.144 250 T CB -0.744 68.262 68.868 0.230 0.000 0.864 250 T HN 0.469 nan 8.240 nan 0.000 0.444 251 K N 0.933 121.321 120.400 -0.019 0.000 2.057 251 K HA -0.116 4.205 4.320 0.001 0.000 0.206 251 K C 2.379 178.868 176.600 -0.185 0.000 1.050 251 K CA 1.628 57.808 56.287 -0.179 0.000 0.935 251 K CB -0.585 31.800 32.500 -0.193 0.000 0.715 251 K HN 0.338 nan 8.250 nan 0.000 0.439 252 T N 1.345 115.778 114.554 -0.202 0.000 2.674 252 T HA -0.088 4.263 4.350 0.001 0.000 0.265 252 T C 1.404 175.947 174.700 -0.263 0.000 1.039 252 T CA 1.482 63.445 62.100 -0.229 0.000 1.150 252 T CB -0.045 68.666 68.868 -0.262 0.000 0.864 252 T HN 0.301 nan 8.240 nan 0.000 0.427 253 K N 0.361 120.535 120.400 -0.377 0.000 2.505 253 K HA 0.228 4.549 4.320 0.001 0.000 0.192 253 K C 1.343 177.821 176.600 -0.204 0.000 1.025 253 K CA 0.340 56.421 56.287 -0.343 0.000 1.086 253 K CB 0.122 32.293 32.500 -0.549 0.000 0.840 253 K HN 0.446 nan 8.250 nan 0.000 0.514 254 G N 1.760 110.459 108.800 -0.168 0.000 2.162 254 G HA2 -0.320 3.641 3.960 0.001 0.000 0.260 254 G HA3 -0.320 3.641 3.960 0.001 0.000 0.260 254 G C -0.110 174.743 174.900 -0.078 0.000 0.976 254 G CA -0.060 44.971 45.100 -0.115 0.000 0.655 254 G HN 0.439 nan 8.290 nan 0.000 0.533 255 Q N 0.893 120.654 119.800 -0.064 0.000 2.641 255 Q HA 0.326 4.667 4.340 0.001 0.000 0.225 255 Q C 1.634 177.650 176.000 0.028 0.000 1.309 255 Q CA 0.366 56.169 55.803 0.000 0.000 0.935 255 Q CB 0.128 28.896 28.738 0.049 0.000 1.557 255 Q HN 0.431 nan 8.270 nan 0.000 0.563 256 T N 0.851 115.406 114.554 0.002 0.000 2.708 256 T HA -0.161 4.189 4.350 0.001 0.000 0.266 256 T C 1.421 176.158 174.700 0.062 0.000 1.037 256 T CA 1.039 63.146 62.100 0.012 0.000 1.146 256 T CB 0.132 68.991 68.868 -0.015 0.000 0.865 256 T HN 0.469 nan 8.240 nan 0.000 0.435 257 E N 1.126 121.354 120.200 0.047 0.000 2.072 257 E HA -0.121 4.230 4.350 0.001 0.000 0.191 257 E C 2.448 179.086 176.600 0.063 0.000 0.985 257 E CA 1.057 57.486 56.400 0.049 0.000 0.801 257 E CB -0.211 29.510 29.700 0.034 0.000 0.750 257 E HN 0.521 nan 8.360 nan 0.000 0.452 258 Q N -0.294 119.550 119.800 0.075 0.000 2.050 258 Q HA -0.173 4.167 4.340 0.001 0.000 0.202 258 Q C 2.061 178.108 176.000 0.078 0.000 0.980 258 Q CA 1.700 57.549 55.803 0.076 0.000 0.840 258 Q CB -0.498 28.299 28.738 0.097 0.000 0.898 258 Q HN 0.453 nan 8.270 nan 0.000 0.424 259 H N 0.121 119.199 119.070 0.013 0.000 2.387 259 H HA -0.069 4.488 4.556 0.001 0.000 0.299 259 H C 1.291 176.615 175.328 -0.006 0.000 1.099 259 H CA 1.926 57.973 56.048 -0.002 0.000 1.315 259 H CB 0.079 29.831 29.762 -0.016 0.000 1.380 259 H HN 0.327 nan 8.280 nan 0.000 0.513 260 N N -0.863 117.909 118.700 0.121 0.000 2.290 260 N HA -0.111 4.630 4.740 0.001 0.000 0.179 260 N C 1.685 177.197 175.510 0.005 0.000 1.016 260 N CA 0.690 53.780 53.050 0.066 0.000 0.871 260 N CB 0.107 38.643 38.487 0.083 0.000 0.987 260 N HN 0.336 nan 8.380 nan 0.000 0.431 261 E N 1.603 121.808 120.200 0.008 0.000 2.106 261 E HA -0.052 4.299 4.350 0.001 0.000 0.192 261 E C 1.693 178.276 176.600 -0.028 0.000 0.984 261 E CA 0.834 57.233 56.400 -0.002 0.000 0.806 261 E CB -0.078 29.628 29.700 0.012 0.000 0.750 261 E HN 0.306 nan 8.360 nan 0.000 0.458 262 I N 0.143 120.680 120.570 -0.055 0.000 2.179 262 I HA -0.292 3.879 4.170 0.001 0.000 0.242 262 I C 2.229 178.286 176.117 -0.100 0.000 1.088 262 I CA 1.016 62.264 61.300 -0.087 0.000 1.357 262 I CB -0.268 37.652 38.000 -0.134 0.000 1.051 262 I HN 0.173 nan 8.210 nan 0.000 0.409 263 L N 0.073 121.220 121.223 -0.127 0.000 2.083 263 L HA -0.212 4.129 4.340 0.001 0.000 0.209 263 L C 2.771 179.611 176.870 -0.050 0.000 1.083 263 L CA 1.272 56.053 54.840 -0.098 0.000 0.752 263 L CB -0.594 41.411 42.059 -0.090 0.000 0.899 263 L HN 0.233 nan 8.230 nan 0.000 0.433 264 R N 0.707 121.186 120.500 -0.034 0.000 2.075 264 R HA -0.132 4.209 4.340 0.001 0.000 0.232 264 R C 2.278 178.564 176.300 -0.023 0.000 1.126 264 R CA 1.363 57.451 56.100 -0.020 0.000 0.963 264 R CB -0.136 30.159 30.300 -0.008 0.000 0.858 264 R HN 0.313 nan 8.270 nan 0.000 0.435 265 I N 0.774 121.327 120.570 -0.028 0.000 2.353 265 I HA -0.265 3.906 4.170 0.001 0.000 0.248 265 I C 2.144 178.239 176.117 -0.036 0.000 1.119 265 I CA 0.931 62.214 61.300 -0.028 0.000 1.417 265 I CB -0.179 37.804 38.000 -0.028 0.000 1.078 265 I HN 0.219 nan 8.210 nan 0.000 0.421 266 L N 0.312 121.509 121.223 -0.043 0.000 2.046 266 L HA -0.212 4.128 4.340 0.001 0.000 0.208 266 L C 2.391 179.239 176.870 -0.037 0.000 1.077 266 L CA 1.368 56.183 54.840 -0.043 0.000 0.747 266 L CB -0.446 41.586 42.059 -0.046 0.000 0.896 266 L HN 0.274 nan 8.230 nan 0.000 0.432 267 L N -0.640 120.562 121.223 -0.034 0.000 2.465 267 L HA -0.132 4.208 4.340 0.001 0.000 0.224 267 L C 2.229 179.081 176.870 -0.029 0.000 1.145 267 L CA 0.374 55.195 54.840 -0.033 0.000 0.834 267 L CB -0.193 41.849 42.059 -0.028 0.000 0.944 267 L HN 0.298 nan 8.230 nan 0.000 0.451 268 L N -0.755 120.454 121.223 -0.025 0.000 2.217 268 L HA -0.030 4.311 4.340 0.001 0.000 0.211 268 L C 0.770 177.629 176.870 -0.019 0.000 1.107 268 L CA 0.041 54.870 54.840 -0.019 0.000 0.783 268 L CB -0.123 41.928 42.059 -0.014 0.000 0.919 268 L HN 0.234 nan 8.230 nan 0.000 0.442 269 R N 0.410 120.896 120.500 -0.023 0.000 3.333 269 R HA -0.158 4.183 4.340 0.001 0.000 0.256 269 R C 0.271 176.564 176.300 -0.011 0.000 1.010 269 R CA 0.768 56.857 56.100 -0.019 0.000 0.680 269 R CB -3.041 27.247 30.300 -0.020 0.000 1.102 269 R HN 0.260 nan 8.270 nan 0.000 0.440 270 T N -1.516 113.030 114.554 -0.013 0.000 2.913 270 T HA 0.396 4.747 4.350 0.001 0.000 0.287 270 T C 0.960 175.660 174.700 0.000 0.000 1.008 270 T CA 0.022 62.119 62.100 -0.005 0.000 1.067 270 T CB 0.999 69.864 68.868 -0.006 0.000 0.996 270 T HN 0.236 nan 8.240 nan 0.000 0.513 271 S N 1.976 117.685 115.700 0.015 0.000 2.650 271 S HA 0.163 4.633 4.470 0.001 0.000 0.240 271 S C 0.070 174.696 174.600 0.042 0.000 1.007 271 S CA -0.480 57.740 58.200 0.033 0.000 0.984 271 S CB 0.085 63.309 63.200 0.040 0.000 0.910 271 S HN 0.803 nan 8.310 nan 0.000 0.509 272 D N 2.966 123.385 120.400 0.032 0.000 2.346 272 D HA 0.011 4.651 4.640 0.001 0.000 0.260 272 D C 1.243 177.590 176.300 0.079 0.000 1.252 272 D CA 0.137 54.166 54.000 0.048 0.000 0.895 272 D CB 0.856 41.676 40.800 0.033 0.000 1.097 272 D HN 0.363 nan 8.370 nan 0.000 0.489 273 K N 3.533 124.017 120.400 0.139 0.000 2.103 273 K HA -0.195 4.126 4.320 0.001 0.000 0.207 273 K C 0.796 177.543 176.600 0.245 0.000 1.048 273 K CA 1.193 57.649 56.287 0.281 0.000 0.930 273 K CB 0.099 32.776 32.500 0.295 0.000 0.716 273 K HN 0.333 nan 8.250 nan 0.000 0.444 274 D N 1.112 121.596 120.400 0.140 0.000 2.149 274 D HA -0.054 4.587 4.640 0.001 0.000 0.201 274 D C 2.146 178.501 176.300 0.092 0.000 0.972 274 D CA 1.141 55.209 54.000 0.113 0.000 0.835 274 D CB -0.014 40.828 40.800 0.070 0.000 0.966 274 D HN 0.322 nan 8.370 nan 0.000 0.476 275 I N 1.240 121.848 120.570 0.064 0.000 2.252 275 I HA -0.222 3.948 4.170 0.001 0.000 0.245 275 I C 2.371 178.501 176.117 0.023 0.000 1.102 275 I CA 1.012 62.334 61.300 0.036 0.000 1.385 275 I CB -0.130 37.881 38.000 0.018 0.000 1.064 275 I HN -0.103 nan 8.210 nan 0.000 0.414 276 K N 0.448 120.851 120.400 0.004 0.000 2.097 276 K HA -0.185 4.136 4.320 0.001 0.000 0.206 276 K C 2.104 178.700 176.600 -0.006 0.000 1.049 276 K CA 1.184 57.417 56.287 -0.089 0.000 0.933 276 K CB -0.222 32.099 32.500 -0.298 0.000 0.717 276 K HN 0.137 nan 8.250 nan 0.000 0.442 277 L N 1.980 123.309 121.223 0.176 0.000 2.093 277 L HA -0.165 4.176 4.340 0.001 0.000 0.208 277 L C 2.373 179.327 176.870 0.139 0.000 1.085 277 L CA 1.642 56.634 54.840 0.253 0.000 0.755 277 L CB -0.276 41.953 42.059 0.282 0.000 0.904 277 L HN 0.055 nan 8.230 nan 0.000 0.435 278 K N -0.786 119.673 120.400 0.098 0.000 2.032 278 K HA -0.239 4.082 4.320 0.001 0.000 0.209 278 K C 2.140 178.777 176.600 0.062 0.000 1.048 278 K CA 1.860 58.194 56.287 0.078 0.000 0.927 278 K CB -0.353 32.180 32.500 0.055 0.000 0.712 278 K HN 0.244 nan 8.250 nan 0.000 0.441 279 L N 1.915 123.156 121.223 0.030 0.000 1.989 279 L HA -0.160 4.181 4.340 0.001 0.000 0.211 279 L C 2.078 178.950 176.870 0.003 0.000 1.071 279 L CA 1.636 56.478 54.840 0.003 0.000 0.749 279 L CB -0.523 41.517 42.059 -0.031 0.000 0.890 279 L HN 0.281 nan 8.230 nan 0.000 0.431 280 I N -0.536 120.037 120.570 0.005 0.000 2.208 280 I HA -0.315 3.855 4.170 0.001 0.000 0.245 280 I C 2.389 178.508 176.117 0.003 0.000 1.097 280 I CA 1.117 62.416 61.300 -0.002 0.000 1.363 280 I CB -0.415 37.605 38.000 0.033 0.000 1.051 280 I HN 0.406 nan 8.210 nan 0.000 0.413 281 Q N 0.193 120.038 119.800 0.076 0.000 2.291 281 Q HA -0.072 4.269 4.340 0.001 0.000 0.205 281 Q C 2.241 178.338 176.000 0.162 0.000 0.970 281 Q CA 1.248 57.143 55.803 0.154 0.000 0.876 281 Q CB -0.133 28.806 28.738 0.335 0.000 0.935 281 Q HN 0.604 nan 8.270 nan 0.000 0.455 282 I N 0.377 121.003 120.570 0.093 0.000 2.202 282 I HA -0.244 3.927 4.170 0.001 0.000 0.242 282 I C 1.994 178.115 176.117 0.006 0.000 1.091 282 I CA 0.894 62.239 61.300 0.075 0.000 1.368 282 I CB -0.199 37.828 38.000 0.045 0.000 1.058 282 I HN 0.130 nan 8.210 nan 0.000 0.410 283 L N 0.214 121.414 121.223 -0.040 0.000 2.362 283 L HA -0.156 4.185 4.340 0.001 0.000 0.219 283 L C 2.303 179.081 176.870 -0.153 0.000 1.134 283 L CA 0.770 55.556 54.840 -0.090 0.000 0.807 283 L CB -0.508 41.505 42.059 -0.076 0.000 0.927 283 L HN 0.276 nan 8.230 nan 0.000 0.447 284 E N 0.527 120.593 120.200 -0.223 0.000 2.099 284 E HA -0.065 4.286 4.350 0.001 0.000 0.191 284 E C 1.757 178.023 176.600 -0.557 0.000 0.962 284 E CA 1.283 57.403 56.400 -0.466 0.000 0.826 284 E CB 0.002 29.245 29.700 -0.763 0.000 0.788 284 E HN 0.384 nan 8.360 nan 0.000 0.461 285 F N -0.671 119.272 119.950 -0.012 0.000 2.559 285 F HA 0.284 4.812 4.527 0.001 0.000 0.286 285 F C 1.844 177.641 175.800 -0.005 0.000 1.108 285 F CA 0.401 58.399 58.000 -0.003 0.000 1.436 285 F CB 0.038 39.044 39.000 0.010 0.000 1.130 285 F HN 0.028 nan 8.300 nan 0.000 0.584 286 D N 0.030 120.522 120.400 0.153 0.000 2.149 286 D HA -0.114 4.527 4.640 0.001 0.000 0.206 286 D C 2.106 178.412 176.300 0.010 0.000 0.967 286 D CA 1.869 55.937 54.000 0.113 0.000 0.848 286 D CB 0.138 41.008 40.800 0.117 0.000 0.998 286 D HN 0.189 nan 8.370 nan 0.000 0.474 287 T N -3.536 110.914 114.554 -0.174 0.000 3.001 287 T HA 0.107 4.457 4.350 0.001 0.000 0.251 287 T C 0.489 174.782 174.700 -0.678 0.000 1.040 287 T CA -0.091 61.611 62.100 -0.664 0.000 0.985 287 T CB 0.062 68.670 68.868 -0.434 0.000 1.011 287 T HN 0.072 nan 8.240 nan 0.000 0.509 288 N N 1.158 119.669 118.700 -0.315 0.000 2.735 288 N HA -0.153 4.587 4.740 0.001 0.000 0.248 288 N C 0.757 176.122 175.510 -0.243 0.000 1.083 288 N CA 0.888 53.806 53.050 -0.221 0.000 0.703 288 N CB -1.856 36.540 38.487 -0.151 0.000 1.005 288 N HN 0.460 nan 8.380 nan 0.000 0.550 289 S N 0.068 115.616 115.700 -0.253 0.000 2.387 289 S HA 0.081 4.552 4.470 0.001 0.000 0.226 289 S C 2.099 176.620 174.600 -0.132 0.000 1.026 289 S CA 0.557 58.571 58.200 -0.309 0.000 0.972 289 S CB 0.211 63.334 63.200 -0.128 0.000 0.814 289 S HN 0.375 nan 8.310 nan 0.000 0.477 290 L N 1.156 122.343 121.223 -0.060 0.000 2.017 290 L HA -0.118 4.222 4.340 0.001 0.000 0.208 290 L C 2.841 179.763 176.870 0.087 0.000 1.073 290 L CA 1.288 56.175 54.840 0.078 0.000 0.745 290 L CB -0.785 41.286 42.059 0.020 0.000 0.894 290 L HN 0.315 nan 8.230 nan 0.000 0.432 291 A N -0.536 122.281 122.820 -0.004 0.000 1.877 291 A HA -0.294 4.026 4.320 0.001 0.000 0.216 291 A C 2.220 179.790 177.584 -0.023 0.000 1.186 291 A CA 1.632 53.662 52.037 -0.012 0.000 0.620 291 A CB -1.024 17.962 19.000 -0.023 0.000 0.822 291 A HN 0.467 nan 8.150 nan 0.000 0.443 292 Y N 1.315 121.511 120.300 -0.172 0.000 2.081 292 Y HA -0.275 4.276 4.550 0.001 0.000 0.280 292 Y C 2.674 178.559 175.900 -0.024 0.000 1.163 292 Y CA 2.663 60.661 58.100 -0.169 0.000 1.135 292 Y CB -0.700 37.425 38.460 -0.559 0.000 0.970 292 Y HN 0.319 nan 8.280 nan 0.000 0.498 293 T N 0.601 115.198 114.554 0.072 0.000 2.746 293 T HA -0.229 4.122 4.350 0.001 0.000 0.267 293 T C 1.842 176.404 174.700 -0.231 0.000 1.039 293 T CA 1.738 63.890 62.100 0.086 0.000 1.142 293 T CB -0.325 68.668 68.868 0.208 0.000 0.866 293 T HN 0.325 nan 8.240 nan 0.000 0.444 294 K N 1.265 121.458 120.400 -0.346 0.000 2.009 294 K HA -0.172 4.149 4.320 0.001 0.000 0.210 294 K C 2.324 178.757 176.600 -0.278 0.000 1.049 294 K CA 1.647 57.651 56.287 -0.472 0.000 0.929 294 K CB -0.281 32.053 32.500 -0.276 0.000 0.714 294 K HN 0.340 nan 8.250 nan 0.000 0.440 295 N N -0.538 118.041 118.700 -0.201 0.000 2.084 295 N HA -0.202 4.539 4.740 0.001 0.000 0.190 295 N C 1.934 177.320 175.510 -0.208 0.000 1.030 295 N CA 1.240 54.179 53.050 -0.185 0.000 0.849 295 N CB -0.160 38.223 38.487 -0.174 0.000 1.012 295 N HN 0.173 nan 8.380 nan 0.000 0.423 296 F N 1.936 121.648 119.950 -0.396 0.000 2.154 296 F HA -0.126 4.402 4.527 0.001 0.000 0.301 296 F C 2.114 177.720 175.800 -0.324 0.000 1.087 296 F CA 1.221 58.998 58.000 -0.373 0.000 1.274 296 F CB -0.142 38.623 39.000 -0.391 0.000 1.009 296 F HN 0.076 nan 8.300 nan 0.000 0.485 297 I N -0.182 120.319 120.570 -0.116 0.000 2.202 297 I HA -0.328 3.843 4.170 0.001 0.000 0.242 297 I C 1.991 178.003 176.117 -0.175 0.000 1.091 297 I CA 1.734 62.934 61.300 -0.166 0.000 1.368 297 I CB -0.753 37.096 38.000 -0.252 0.000 1.058 297 I HN 0.175 nan 8.210 nan 0.000 0.410 298 N N 0.440 119.032 118.700 -0.179 0.000 2.104 298 N HA -0.251 4.490 4.740 0.001 0.000 0.190 298 N C 1.878 177.295 175.510 -0.154 0.000 1.024 298 N CA 1.159 54.122 53.050 -0.145 0.000 0.853 298 N CB -0.114 38.295 38.487 -0.129 0.000 1.008 298 N HN 0.391 nan 8.380 nan 0.000 0.424 299 Q N 0.657 120.332 119.800 -0.208 0.000 2.096 299 Q HA -0.107 4.234 4.340 0.001 0.000 0.204 299 Q C 2.142 178.013 176.000 -0.216 0.000 0.982 299 Q CA 1.051 56.718 55.803 -0.226 0.000 0.850 299 Q CB -0.086 28.456 28.738 -0.327 0.000 0.901 299 Q HN 0.418 nan 8.270 nan 0.000 0.422 300 L N -0.434 120.640 121.223 -0.248 0.000 2.046 300 L HA -0.192 4.148 4.340 0.001 0.000 0.208 300 L C 2.305 179.105 176.870 -0.116 0.000 1.077 300 L CA 0.780 55.508 54.840 -0.187 0.000 0.747 300 L CB -0.447 41.513 42.059 -0.166 0.000 0.896 300 L HN 0.119 nan 8.230 nan 0.000 0.432 301 V N 0.045 119.897 119.914 -0.104 0.000 2.358 301 V HA -0.242 3.879 4.120 0.001 0.000 0.246 301 V C 2.194 178.260 176.094 -0.046 0.000 1.047 301 V CA 1.630 63.892 62.300 -0.063 0.000 1.035 301 V CB -0.626 31.161 31.823 -0.059 0.000 0.658 301 V HN 0.492 nan 8.190 nan 0.000 0.452 302 N N -0.189 118.471 118.700 -0.066 0.000 2.223 302 N HA -0.129 4.612 4.740 0.001 0.000 0.185 302 N C 1.745 177.230 175.510 -0.041 0.000 1.016 302 N CA 1.369 54.388 53.050 -0.052 0.000 0.863 302 N CB -0.324 38.123 38.487 -0.067 0.000 0.983 302 N HN 0.436 nan 8.380 nan 0.000 0.429 303 M N -0.046 119.522 119.600 -0.053 0.000 2.358 303 M HA -0.071 4.410 4.480 0.001 0.000 0.264 303 M C 1.676 177.979 176.300 0.005 0.000 1.064 303 M CA 1.091 56.370 55.300 -0.035 0.000 1.093 303 M CB 0.013 32.582 32.600 -0.051 0.000 1.401 303 M HN 0.109 nan 8.290 nan 0.000 0.440 304 I N -0.630 119.953 120.570 0.022 0.000 2.522 304 I HA -0.186 3.984 4.170 0.001 0.000 0.240 304 I C 2.053 178.198 176.117 0.046 0.000 1.078 304 I CA 0.765 62.109 61.300 0.074 0.000 1.422 304 I CB -0.272 37.805 38.000 0.127 0.000 1.188 304 I HN 0.101 nan 8.210 nan 0.000 0.442 305 K N 1.043 121.460 120.400 0.028 0.000 2.286 305 K HA -0.149 4.172 4.320 0.001 0.000 0.203 305 K C 0.315 176.917 176.600 0.003 0.000 1.045 305 K CA 1.015 57.311 56.287 0.014 0.000 0.935 305 K CB -0.213 32.289 32.500 0.003 0.000 0.737 305 K HN 0.345 nan 8.250 nan 0.000 0.460 306 N N 1.320 120.019 118.700 -0.002 0.000 2.467 306 N HA 0.024 4.765 4.740 0.001 0.000 0.278 306 N C -0.714 174.793 175.510 -0.006 0.000 1.306 306 N CA -0.028 53.017 53.050 -0.008 0.000 0.905 306 N CB 0.542 39.019 38.487 -0.018 0.000 1.236 306 N HN 0.182 nan 8.380 nan 0.000 0.509 307 D N 0.000 120.401 120.400 0.002 0.000 6.856 307 D HA 0.000 4.641 4.640 0.001 0.000 0.175 307 D CA 0.000 54.001 54.000 0.002 0.000 0.868 307 D CB 0.000 40.813 40.800 0.022 0.000 0.688 307 D HN 0.000 nan 8.370 nan 0.000 0.683