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 2z4x_1_A DATA FIRST_RESID 4 DATA SEQUENCE NKMEAKIDEL INNDPVWSSQ NESLISKPYN HILLXXXXXX XXNLIVQINR DATA SEQUENCE VMNLPKDQLA IVSQIVELLH NSSLLIDDIE DNAPLRRGQT TSHLIFGVPS DATA SEQUENCE TINTANYMYF RAMQLVSQLT TKEPLYHNLI TIFNEELINL HRGQGLDIYW DATA SEQUENCE RDFLPEIIPT QEMYLNMVMN KTGGLFRLTL RLMEALSPSX XXXHSLVPFI DATA SEQUENCE NLLGIIYQIR DDYLNLKDFQ MSXXXXFAED ITEGKLSFPI VHALNFTKTK DATA SEQUENCE GQTEQHNEIL RILLLRTSDK DIKLKLIQIL EFDTNSLAYT KNFINQLVNM DATA SEQUENCE IK 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 0.000 175.510 175.510 0.000 0.000 1.280 4 N CA 0.000 53.050 53.050 0.000 0.000 0.885 4 N CB 0.000 38.487 38.487 0.000 0.000 1.341 5 K N 1.417 121.817 120.400 0.000 0.000 2.057 5 K HA 0.044 4.364 4.320 0.000 0.000 0.207 5 K C 2.018 178.618 176.600 0.001 0.000 1.049 5 K CA 1.621 57.908 56.287 0.000 0.000 0.931 5 K CB -0.288 32.212 32.500 0.000 0.000 0.714 5 K HN 0.325 nan 8.250 nan 0.000 0.440 6 M N 0.854 120.454 119.600 0.001 0.000 2.098 6 M HA -0.158 4.322 4.480 0.000 0.000 0.262 6 M C 2.134 178.435 176.300 0.001 0.000 1.072 6 M CA 1.791 57.091 55.300 0.001 0.000 1.133 6 M CB -0.212 32.388 32.600 0.001 0.000 1.344 6 M HN 0.262 nan 8.290 nan 0.000 0.414 7 E N 0.152 120.353 120.200 0.001 0.000 2.233 7 E HA -0.225 4.125 4.350 0.000 0.000 0.199 7 E C 1.580 178.181 176.600 0.001 0.000 1.004 7 E CA 1.517 57.917 56.400 0.001 0.000 0.819 7 E CB -0.066 29.634 29.700 0.000 0.000 0.738 7 E HN 0.644 nan 8.360 nan 0.000 0.478 8 A N 0.670 123.491 122.820 0.001 0.000 1.975 8 A HA -0.062 4.258 4.320 0.000 0.000 0.215 8 A C 1.941 179.526 177.584 0.002 0.000 1.170 8 A CA 1.073 53.111 52.037 0.001 0.000 0.656 8 A CB -0.077 18.924 19.000 0.001 0.000 0.821 8 A HN 0.135 nan 8.150 nan 0.000 0.449 9 K N -0.203 120.198 120.400 0.002 0.000 2.103 9 K HA 0.038 4.358 4.320 0.000 0.000 0.204 9 K C 1.645 178.247 176.600 0.003 0.000 1.052 9 K CA 0.970 57.259 56.287 0.003 0.000 0.945 9 K CB -0.173 32.329 32.500 0.002 0.000 0.722 9 K HN 0.318 nan 8.250 nan 0.000 0.443 10 I N 1.862 122.434 120.570 0.003 0.000 2.226 10 I HA -0.260 3.910 4.170 0.000 0.000 0.245 10 I C 2.051 178.169 176.117 0.003 0.000 1.100 10 I CA 1.653 62.955 61.300 0.003 0.000 1.374 10 I CB -0.949 37.053 38.000 0.002 0.000 1.057 10 I HN 0.234 nan 8.210 nan 0.000 0.413 11 D N 0.676 121.078 120.400 0.002 0.000 2.123 11 D HA -0.258 4.382 4.640 0.000 0.000 0.196 11 D C 2.223 178.525 176.300 0.003 0.000 0.992 11 D CA 1.487 55.488 54.000 0.002 0.000 0.833 11 D CB 0.069 40.870 40.800 0.001 0.000 0.954 11 D HN 0.375 nan 8.370 nan 0.000 0.455 12 E N -0.622 119.580 120.200 0.003 0.000 2.051 12 E HA -0.207 4.143 4.350 0.000 0.000 0.192 12 E C 2.168 178.772 176.600 0.006 0.000 0.991 12 E CA 0.727 57.130 56.400 0.005 0.000 0.799 12 E CB -0.226 29.477 29.700 0.005 0.000 0.748 12 E HN 0.281 nan 8.360 nan 0.000 0.449 13 L N 1.690 122.917 121.223 0.007 0.000 1.990 13 L HA -0.210 4.130 4.340 0.000 0.000 0.213 13 L C 2.472 179.346 176.870 0.007 0.000 1.072 13 L CA 2.139 56.985 54.840 0.009 0.000 0.755 13 L CB -0.551 41.513 42.059 0.008 0.000 0.889 13 L HN 0.466 nan 8.230 nan 0.000 0.432 14 I N -3.820 116.753 120.570 0.004 0.000 2.928 14 I HA -0.088 4.082 4.170 0.000 0.000 0.266 14 I C 1.418 177.536 176.117 0.002 0.000 1.234 14 I CA 1.107 62.409 61.300 0.002 0.000 1.483 14 I CB -0.622 37.378 38.000 0.000 0.000 1.097 14 I HN 0.289 nan 8.210 nan 0.000 0.455 15 N N 1.713 120.414 118.700 0.003 0.000 2.336 15 N HA 0.123 4.863 4.740 0.000 0.000 0.189 15 N C -0.220 175.292 175.510 0.003 0.000 1.113 15 N CA 0.175 53.226 53.050 0.002 0.000 0.858 15 N CB 0.165 38.653 38.487 0.002 0.000 0.970 15 N HN 0.512 nan 8.380 nan 0.000 0.471 16 N N 0.537 119.241 118.700 0.006 0.000 2.381 16 N HA 0.171 4.911 4.740 0.000 0.000 0.294 16 N C -0.928 174.588 175.510 0.010 0.000 1.216 16 N CA -0.478 52.577 53.050 0.009 0.000 0.803 16 N CB 1.495 39.990 38.487 0.013 0.000 1.372 16 N HN -0.099 nan 8.380 nan 0.000 0.500 17 D N 1.203 121.611 120.400 0.013 0.000 2.400 17 D HA 0.169 4.809 4.640 0.000 0.000 0.238 17 D C -1.892 174.423 176.300 0.025 0.000 1.157 17 D CA -0.368 53.640 54.000 0.013 0.000 0.889 17 D CB -0.021 40.789 40.800 0.016 0.000 1.199 17 D HN 0.227 nan 8.370 nan 0.000 0.436 18 P HA 0.005 nan 4.420 nan 0.000 0.266 18 P C -0.397 176.955 177.300 0.087 0.000 1.195 18 P CA -0.216 62.908 63.100 0.041 0.000 0.768 18 P CB 0.407 32.116 31.700 0.014 0.000 0.838 19 V N 4.489 124.467 119.914 0.106 0.000 2.530 19 V HA 0.184 4.304 4.120 0.000 0.000 0.282 19 V C -0.060 176.196 176.094 0.270 0.000 1.048 19 V CA 0.007 62.388 62.300 0.136 0.000 0.997 19 V CB 0.325 32.195 31.823 0.079 0.000 0.987 19 V HN 0.638 nan 8.190 nan 0.000 0.477 20 W N 5.640 126.933 121.300 -0.011 0.000 2.934 20 W HA 0.442 5.102 4.660 -0.000 0.000 0.333 20 W C -0.049 176.466 176.519 -0.007 0.000 1.035 20 W CA -0.735 56.602 57.345 -0.014 0.000 1.256 20 W CB 2.144 31.598 29.460 -0.010 0.000 1.306 20 W HN 0.687 nan 8.180 nan 0.000 0.430 21 S N 1.732 117.137 115.700 -0.492 0.000 2.652 21 S HA 0.217 4.687 4.470 0.000 0.000 0.270 21 S C 1.199 175.513 174.600 -0.476 0.000 1.243 21 S CA 0.131 58.097 58.200 -0.390 0.000 0.999 21 S CB 1.783 64.795 63.200 -0.312 0.000 0.973 21 S HN 0.500 nan 8.310 nan 0.000 0.544 22 S N 1.010 116.573 115.700 -0.228 0.000 2.423 22 S HA -0.165 4.305 4.470 0.000 0.000 0.231 22 S C 1.595 176.079 174.600 -0.194 0.000 1.014 22 S CA 0.840 58.950 58.200 -0.150 0.000 0.965 22 S CB -0.668 62.495 63.200 -0.063 0.000 0.785 22 S HN 0.697 nan 8.310 nan 0.000 0.495 23 Q N 2.176 121.841 119.800 -0.226 0.000 2.050 23 Q HA 0.051 4.391 4.340 0.000 0.000 0.202 23 Q C 2.140 177.960 176.000 -0.301 0.000 0.980 23 Q CA 1.570 57.249 55.803 -0.205 0.000 0.840 23 Q CB -0.599 28.033 28.738 -0.177 0.000 0.898 23 Q HN 0.529 nan 8.270 nan 0.000 0.424 24 N N 0.393 118.765 118.700 -0.547 0.000 2.069 24 N HA -0.205 4.535 4.740 0.000 0.000 0.191 24 N C 1.694 176.863 175.510 -0.568 0.000 1.031 24 N CA 1.430 53.979 53.050 -0.836 0.000 0.852 24 N CB -0.318 37.007 38.487 -1.936 0.000 1.018 24 N HN 0.266 nan 8.380 nan 0.000 0.423 25 E N 0.914 120.832 120.200 -0.471 0.000 2.085 25 E HA -0.079 4.271 4.350 0.000 0.000 0.194 25 E C 1.819 178.471 176.600 0.086 0.000 0.994 25 E CA 1.444 57.920 56.400 0.127 0.000 0.801 25 E CB -0.218 29.614 29.700 0.219 0.000 0.743 25 E HN 0.190 nan 8.360 nan 0.000 0.453 26 S N -0.037 115.652 115.700 -0.017 0.000 2.355 26 S HA -0.079 4.391 4.470 0.000 0.000 0.222 26 S C 1.918 176.509 174.600 -0.015 0.000 1.031 26 S CA 1.089 59.290 58.200 0.001 0.000 0.993 26 S CB -0.325 62.862 63.200 -0.022 0.000 0.859 26 S HN 0.260 nan 8.310 nan 0.000 0.453 27 L N 1.597 122.789 121.223 -0.052 0.000 2.012 27 L HA -0.132 4.208 4.340 0.000 0.000 0.210 27 L C 2.394 179.243 176.870 -0.035 0.000 1.073 27 L CA 1.518 56.328 54.840 -0.050 0.000 0.748 27 L CB -0.801 41.219 42.059 -0.066 0.000 0.891 27 L HN 0.443 nan 8.230 nan 0.000 0.431 28 I N -4.239 116.342 120.570 0.018 0.000 3.111 28 I HA -0.066 4.105 4.170 0.000 0.000 0.272 28 I C 1.840 177.975 176.117 0.031 0.000 1.268 28 I CA 0.776 62.092 61.300 0.027 0.000 1.467 28 I CB -0.113 37.922 38.000 0.059 0.000 1.087 28 I HN 0.011 nan 8.210 nan 0.000 0.467 29 S N 0.966 116.701 115.700 0.059 0.000 2.593 29 S HA 0.117 4.587 4.470 0.000 0.000 0.217 29 S C 1.611 176.210 174.600 -0.001 0.000 0.966 29 S CA 0.010 58.271 58.200 0.102 0.000 0.914 29 S CB -0.105 63.189 63.200 0.156 0.000 0.776 29 S HN 0.461 nan 8.310 nan 0.000 0.523 30 K N 1.812 122.100 120.400 -0.188 0.000 2.044 30 K HA -0.136 4.184 4.320 0.000 0.000 0.210 30 K C -0.970 175.286 176.600 -0.574 0.000 1.049 30 K CA 1.613 57.622 56.287 -0.463 0.000 0.927 30 K CB -1.150 30.815 32.500 -0.891 0.000 0.713 30 K HN 0.275 nan 8.250 nan 0.000 0.443 31 P HA -0.173 nan 4.420 nan 0.000 0.217 31 P C 1.033 178.384 177.300 0.084 0.000 1.150 31 P CA 1.060 64.083 63.100 -0.128 0.000 0.832 31 P CB 0.001 31.702 31.700 0.003 0.000 0.787 32 Y N 0.580 120.875 120.300 -0.008 0.000 2.220 32 Y HA -0.111 4.439 4.550 -0.000 0.000 0.291 32 Y C 1.943 177.871 175.900 0.047 0.000 1.129 32 Y CA 1.470 59.589 58.100 0.031 0.000 1.161 32 Y CB -0.804 37.673 38.460 0.028 0.000 0.997 32 Y HN -0.141 nan 8.280 nan 0.000 0.522 33 N N -0.682 118.058 118.700 0.066 0.000 2.223 33 N HA -0.223 4.517 4.740 0.000 0.000 0.185 33 N C 1.949 177.462 175.510 0.005 0.000 1.016 33 N CA 1.442 54.502 53.050 0.017 0.000 0.863 33 N CB -0.733 37.800 38.487 0.077 0.000 0.983 33 N HN 0.577 nan 8.380 nan 0.000 0.429 34 H N 0.741 119.811 119.070 -0.000 0.000 2.353 34 H HA 0.001 4.558 4.556 0.000 0.000 0.300 34 H C 2.043 177.359 175.328 -0.020 0.000 1.090 34 H CA 0.987 57.076 56.048 0.069 0.000 1.327 34 H CB -0.100 29.822 29.762 0.265 0.000 1.383 34 H HN 0.159 nan 8.280 nan 0.000 0.508 35 I N 0.695 121.197 120.570 -0.113 0.000 2.676 35 I HA -0.192 3.978 4.170 0.000 0.000 0.259 35 I C 2.153 178.109 176.117 -0.269 0.000 1.194 35 I CA 0.283 61.458 61.300 -0.208 0.000 1.473 35 I CB -0.054 37.865 38.000 -0.135 0.000 1.096 35 I HN 0.248 nan 8.210 nan 0.000 0.443 36 L N 0.576 121.609 121.223 -0.315 0.000 2.042 36 L HA -0.187 4.153 4.340 0.000 0.000 0.210 36 L C 1.453 178.231 176.870 -0.155 0.000 1.076 36 L CA 0.817 55.513 54.840 -0.240 0.000 0.749 36 L CB -0.578 41.364 42.059 -0.195 0.000 0.893 36 L HN 0.203 nan 8.230 nan 0.000 0.432 47 L N 1.288 122.487 121.223 -0.039 0.000 2.109 47 L HA 0.314 4.654 4.340 0.000 0.000 0.207 47 L C 1.593 178.451 176.870 -0.021 0.000 1.086 47 L CA 1.538 56.362 54.840 -0.027 0.000 0.760 47 L CB -0.405 41.610 42.059 -0.074 0.000 0.910 47 L HN 0.295 nan 8.230 nan 0.000 0.437 48 I N -1.684 118.861 120.570 -0.041 0.000 2.226 48 I HA -0.268 3.902 4.170 0.000 0.000 0.245 48 I C 2.307 178.417 176.117 -0.012 0.000 1.100 48 I CA 1.143 62.426 61.300 -0.029 0.000 1.374 48 I CB -0.348 37.630 38.000 -0.037 0.000 1.057 48 I HN 0.063 nan 8.210 nan 0.000 0.413 49 V N 0.789 120.697 119.914 -0.010 0.000 2.287 49 V HA -0.346 3.774 4.120 0.000 0.000 0.248 49 V C 2.491 178.587 176.094 0.002 0.000 1.053 49 V CA 2.236 64.534 62.300 -0.002 0.000 1.027 49 V CB -0.865 30.957 31.823 -0.000 0.000 0.646 49 V HN 0.554 nan 8.190 nan 0.000 0.447 50 Q N 0.103 119.908 119.800 0.008 0.000 2.002 50 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 50 Q C 2.293 178.301 176.000 0.013 0.000 0.988 50 Q CA 2.438 58.251 55.803 0.015 0.000 0.843 50 Q CB -0.287 28.470 28.738 0.032 0.000 0.908 50 Q HN 0.617 nan 8.270 nan 0.000 0.420 51 I N 1.389 121.970 120.570 0.019 0.000 2.315 51 I HA -0.312 3.858 4.170 0.000 0.000 0.251 51 I C 2.366 178.483 176.117 -0.000 0.000 1.125 51 I CA 1.379 62.688 61.300 0.015 0.000 1.392 51 I CB -0.619 37.396 38.000 0.025 0.000 1.065 51 I HN 0.461 nan 8.210 nan 0.000 0.424 52 N N 1.139 119.839 118.700 -0.001 0.000 2.453 52 N HA -0.140 4.600 4.740 0.000 0.000 0.183 52 N C 1.777 177.284 175.510 -0.005 0.000 1.041 52 N CA 0.342 53.390 53.050 -0.003 0.000 0.900 52 N CB 0.117 38.602 38.487 -0.002 0.000 0.961 52 N HN 0.353 nan 8.380 nan 0.000 0.443 53 R N -0.175 120.321 120.500 -0.006 0.000 2.293 53 R HA -0.034 4.307 4.340 0.000 0.000 0.219 53 R C 1.431 177.724 176.300 -0.012 0.000 1.091 53 R CA 0.622 56.717 56.100 -0.008 0.000 1.004 53 R CB 0.267 30.562 30.300 -0.007 0.000 0.865 53 R HN 0.190 nan 8.270 nan 0.000 0.469 54 V N -0.710 119.194 119.914 -0.016 0.000 3.151 54 V HA -0.014 4.106 4.120 0.000 0.000 0.241 54 V C 1.933 178.017 176.094 -0.016 0.000 1.173 54 V CA 0.489 62.776 62.300 -0.021 0.000 1.154 54 V CB 0.086 31.888 31.823 -0.035 0.000 0.898 54 V HN 0.127 nan 8.190 nan 0.000 0.473 55 M N -0.286 119.306 119.600 -0.014 0.000 2.254 55 M HA 0.110 4.590 4.480 0.000 0.000 0.265 55 M C 0.857 177.153 176.300 -0.006 0.000 1.066 55 M CA 0.682 55.976 55.300 -0.010 0.000 1.123 55 M CB -1.109 31.486 32.600 -0.008 0.000 1.388 55 M HN 0.465 nan 8.290 nan 0.000 0.425 56 N N 2.349 121.046 118.700 -0.005 0.000 2.642 56 N HA -0.157 4.583 4.740 0.000 0.000 0.269 56 N C -1.216 174.293 175.510 -0.001 0.000 1.073 56 N CA 0.375 53.423 53.050 -0.003 0.000 0.748 56 N CB -0.730 37.756 38.487 -0.003 0.000 0.894 56 N HN 0.324 nan 8.380 nan 0.000 0.548 57 L N 1.865 123.088 121.223 -0.000 0.000 2.357 57 L HA 0.522 4.862 4.340 0.000 0.000 0.273 57 L C -1.325 175.546 176.870 0.002 0.000 1.080 57 L CA -1.529 53.312 54.840 0.002 0.000 0.803 57 L CB 0.747 42.808 42.059 0.002 0.000 1.174 57 L HN 0.143 nan 8.230 nan 0.000 0.443 58 P HA 0.018 nan 4.420 nan 0.000 0.270 58 P C -0.161 177.141 177.300 0.003 0.000 1.227 58 P CA -0.301 62.801 63.100 0.003 0.000 0.788 58 P CB 0.546 32.248 31.700 0.004 0.000 0.926 59 K N 1.048 121.450 120.400 0.003 0.000 2.217 59 K HA -0.120 4.200 4.320 0.000 0.000 0.202 59 K C 0.916 177.518 176.600 0.005 0.000 1.051 59 K CA 1.624 57.913 56.287 0.004 0.000 0.952 59 K CB -0.586 31.916 32.500 0.004 0.000 0.736 59 K HN 0.365 nan 8.250 nan 0.000 0.453 60 D N 1.304 121.706 120.400 0.005 0.000 2.269 60 D HA -0.147 4.493 4.640 0.000 0.000 0.208 60 D C 1.832 178.135 176.300 0.006 0.000 0.963 60 D CA 0.860 54.863 54.000 0.005 0.000 0.864 60 D CB -0.160 40.642 40.800 0.004 0.000 0.936 60 D HN 0.322 nan 8.370 nan 0.000 0.505 61 Q N -0.649 119.154 119.800 0.006 0.000 2.096 61 Q HA 0.032 4.372 4.340 0.000 0.000 0.197 61 Q C 2.040 178.044 176.000 0.007 0.000 0.964 61 Q CA 0.422 56.230 55.803 0.007 0.000 0.838 61 Q CB -0.095 28.648 28.738 0.008 0.000 0.906 61 Q HN 0.231 nan 8.270 nan 0.000 0.444 62 L N 0.737 121.963 121.223 0.005 0.000 2.079 62 L HA -0.147 4.193 4.340 0.000 0.000 0.210 62 L C 2.125 178.998 176.870 0.004 0.000 1.081 62 L CA 1.926 56.768 54.840 0.003 0.000 0.752 62 L CB -0.597 41.463 42.059 0.002 0.000 0.896 62 L HN 0.122 nan 8.230 nan 0.000 0.433 63 A N -0.441 122.382 122.820 0.006 0.000 1.902 63 A HA -0.172 4.148 4.320 0.000 0.000 0.217 63 A C 2.243 179.833 177.584 0.010 0.000 1.181 63 A CA 2.086 54.128 52.037 0.008 0.000 0.623 63 A CB -0.803 18.203 19.000 0.009 0.000 0.818 63 A HN 0.507 nan 8.150 nan 0.000 0.443 64 I N -0.702 119.873 120.570 0.009 0.000 2.286 64 I HA -0.162 4.008 4.170 0.000 0.000 0.245 64 I C 2.280 178.405 176.117 0.013 0.000 1.104 64 I CA 0.761 62.067 61.300 0.010 0.000 1.397 64 I CB -0.245 37.759 38.000 0.007 0.000 1.072 64 I HN 0.127 nan 8.210 nan 0.000 0.417 65 V N 0.075 119.996 119.914 0.011 0.000 2.407 65 V HA -0.309 3.811 4.120 0.000 0.000 0.248 65 V C 2.630 178.730 176.094 0.010 0.000 1.055 65 V CA 2.270 64.577 62.300 0.012 0.000 1.049 65 V CB -0.550 31.276 31.823 0.005 0.000 0.662 65 V HN 0.491 nan 8.190 nan 0.000 0.455 66 S N -0.927 114.777 115.700 0.007 0.000 2.368 66 S HA -0.251 4.219 4.470 0.000 0.000 0.224 66 S C 2.023 176.637 174.600 0.022 0.000 1.029 66 S CA 1.783 59.987 58.200 0.006 0.000 0.988 66 S CB -0.190 63.013 63.200 0.005 0.000 0.838 66 S HN 0.700 nan 8.310 nan 0.000 0.462 67 Q N 0.193 120.009 119.800 0.027 0.000 2.084 67 Q HA -0.062 4.278 4.340 0.000 0.000 0.202 67 Q C 2.236 178.263 176.000 0.046 0.000 0.978 67 Q CA 1.756 57.581 55.803 0.037 0.000 0.844 67 Q CB -0.334 28.419 28.738 0.025 0.000 0.898 67 Q HN 0.598 nan 8.270 nan 0.000 0.426 68 I N 0.097 120.692 120.570 0.042 0.000 2.127 68 I HA -0.287 3.884 4.170 0.000 0.000 0.241 68 I C 2.250 178.414 176.117 0.078 0.000 1.075 68 I CA 1.054 62.396 61.300 0.069 0.000 1.334 68 I CB -0.342 37.707 38.000 0.082 0.000 1.040 68 I HN 0.038 nan 8.210 nan 0.000 0.405 69 V N 0.735 120.676 119.914 0.044 0.000 2.490 69 V HA -0.290 3.830 4.120 0.000 0.000 0.250 69 V C 2.456 178.584 176.094 0.057 0.000 1.061 69 V CA 2.169 64.478 62.300 0.015 0.000 1.064 69 V CB -0.731 31.064 31.823 -0.047 0.000 0.670 69 V HN 0.525 nan 8.190 nan 0.000 0.461 70 E N 0.146 120.392 120.200 0.077 0.000 2.072 70 E HA -0.188 4.162 4.350 0.000 0.000 0.191 70 E C 2.237 178.960 176.600 0.205 0.000 0.985 70 E CA 1.182 57.662 56.400 0.134 0.000 0.801 70 E CB -0.146 29.623 29.700 0.115 0.000 0.750 70 E HN 0.555 nan 8.360 nan 0.000 0.452 71 L N 0.535 121.858 121.223 0.166 0.000 2.017 71 L HA -0.183 4.157 4.340 0.000 0.000 0.208 71 L C 2.583 179.565 176.870 0.188 0.000 1.073 71 L CA 0.978 55.906 54.840 0.147 0.000 0.745 71 L CB -0.283 41.779 42.059 0.006 0.000 0.894 71 L HN 0.276 nan 8.230 nan 0.000 0.432 72 L N -1.356 119.962 121.223 0.159 0.000 2.056 72 L HA -0.256 4.084 4.340 0.000 0.000 0.207 72 L C 2.674 179.652 176.870 0.181 0.000 1.078 72 L CA 1.191 56.124 54.840 0.156 0.000 0.749 72 L CB -0.763 41.305 42.059 0.014 0.000 0.901 72 L HN 0.326 nan 8.230 nan 0.000 0.433 73 H N 0.648 119.745 119.070 0.046 0.000 2.293 73 H HA -0.141 4.415 4.556 0.000 0.000 0.300 73 H C 2.152 177.523 175.328 0.072 0.000 1.082 73 H CA 1.927 57.986 56.048 0.020 0.000 1.308 73 H CB -0.013 29.729 29.762 -0.033 0.000 1.375 73 H HN 0.181 nan 8.280 nan 0.000 0.495 74 N N -0.209 118.497 118.700 0.011 0.000 2.166 74 N HA -0.111 4.629 4.740 0.000 0.000 0.186 74 N C 2.049 177.589 175.510 0.049 0.000 1.019 74 N CA 1.331 54.347 53.050 -0.057 0.000 0.856 74 N CB -0.321 38.166 38.487 0.002 0.000 0.993 74 N HN 0.295 nan 8.380 nan 0.000 0.426 75 S N 0.356 116.172 115.700 0.193 0.000 2.368 75 S HA -0.088 4.382 4.470 0.000 0.000 0.224 75 S C 2.170 176.823 174.600 0.089 0.000 1.029 75 S CA 1.230 59.508 58.200 0.129 0.000 0.988 75 S CB -0.240 62.995 63.200 0.057 0.000 0.838 75 S HN 0.589 nan 8.310 nan 0.000 0.462 76 S N 1.983 117.794 115.700 0.185 0.000 2.402 76 S HA 0.044 4.514 4.470 0.000 0.000 0.229 76 S C 1.778 176.392 174.600 0.024 0.000 1.021 76 S CA 0.725 59.018 58.200 0.155 0.000 0.974 76 S CB -0.644 62.614 63.200 0.096 0.000 0.800 76 S HN 0.435 nan 8.310 nan 0.000 0.484 77 L N 0.526 121.715 121.223 -0.057 0.000 2.109 77 L HA 0.076 4.416 4.340 0.000 0.000 0.207 77 L C 2.564 179.427 176.870 -0.013 0.000 1.086 77 L CA 0.766 55.562 54.840 -0.073 0.000 0.760 77 L CB -0.664 41.292 42.059 -0.171 0.000 0.910 77 L HN 0.294 nan 8.230 nan 0.000 0.437 78 L N -0.454 120.774 121.223 0.009 0.000 2.046 78 L HA -0.239 4.101 4.340 0.000 0.000 0.208 78 L C 2.557 179.444 176.870 0.029 0.000 1.077 78 L CA 1.051 55.921 54.840 0.050 0.000 0.747 78 L CB -0.411 41.688 42.059 0.067 0.000 0.896 78 L HN 0.228 nan 8.230 nan 0.000 0.432 79 I N -0.038 120.539 120.570 0.011 0.000 2.233 79 I HA -0.266 3.904 4.170 0.000 0.000 0.243 79 I C 2.230 178.339 176.117 -0.013 0.000 1.093 79 I CA 1.628 62.930 61.300 0.004 0.000 1.380 79 I CB -1.020 37.010 38.000 0.051 0.000 1.067 79 I HN 0.317 nan 8.210 nan 0.000 0.413 80 D N 1.074 121.472 120.400 -0.002 0.000 2.149 80 D HA -0.237 4.403 4.640 0.000 0.000 0.198 80 D C 1.631 177.920 176.300 -0.018 0.000 0.990 80 D CA 1.417 55.411 54.000 -0.010 0.000 0.839 80 D CB 0.142 40.940 40.800 -0.002 0.000 0.948 80 D HN 0.204 nan 8.370 nan 0.000 0.460 81 D N -0.400 119.997 120.400 -0.004 0.000 2.178 81 D HA -0.089 4.551 4.640 0.000 0.000 0.202 81 D C 2.147 178.368 176.300 -0.132 0.000 0.974 81 D CA 0.532 54.545 54.000 0.021 0.000 0.841 81 D CB -0.058 40.823 40.800 0.135 0.000 0.953 81 D HN 0.416 nan 8.370 nan 0.000 0.478 82 I N 0.971 121.366 120.570 -0.292 0.000 2.233 82 I HA -0.188 3.982 4.170 0.000 0.000 0.243 82 I C 2.198 178.175 176.117 -0.234 0.000 1.093 82 I CA 0.923 61.896 61.300 -0.544 0.000 1.380 82 I CB -0.101 37.691 38.000 -0.347 0.000 1.067 82 I HN -0.100 nan 8.210 nan 0.000 0.413 83 E N 0.657 120.786 120.200 -0.118 0.000 2.160 83 E HA -0.231 4.119 4.350 0.000 0.000 0.195 83 E C 0.937 177.511 176.600 -0.043 0.000 0.991 83 E CA 1.242 57.608 56.400 -0.057 0.000 0.810 83 E CB -0.029 29.657 29.700 -0.024 0.000 0.742 83 E HN 0.452 nan 8.360 nan 0.000 0.466 84 D N -0.236 120.141 120.400 -0.039 0.000 2.339 84 D HA -0.009 4.631 4.640 0.000 0.000 0.217 84 D C -0.039 176.258 176.300 -0.004 0.000 1.050 84 D CA 0.064 54.056 54.000 -0.014 0.000 0.856 84 D CB -0.204 40.598 40.800 0.002 0.000 0.922 84 D HN 0.149 nan 8.370 nan 0.000 0.518 85 N N 0.070 118.760 118.700 -0.016 0.000 2.735 85 N HA -0.234 4.506 4.740 0.000 0.000 0.248 85 N C -0.502 175.069 175.510 0.101 0.000 1.083 85 N CA 0.084 53.159 53.050 0.041 0.000 0.703 85 N CB -0.539 37.961 38.487 0.022 0.000 1.005 85 N HN 0.170 nan 8.380 nan 0.000 0.550 86 A N 0.774 123.674 122.820 0.134 0.000 2.409 86 A HA 0.355 4.675 4.320 0.000 0.000 0.267 86 A C -0.861 176.787 177.584 0.108 0.000 1.127 86 A CA -0.950 51.150 52.037 0.104 0.000 0.795 86 A CB 0.589 19.633 19.000 0.073 0.000 1.061 86 A HN 0.307 nan 8.150 nan 0.000 0.502 87 P HA 0.108 nan 4.420 nan 0.000 0.226 87 P C -0.080 177.191 177.300 -0.048 0.000 1.161 87 P CA 0.733 63.816 63.100 -0.028 0.000 0.804 87 P CB 0.282 31.977 31.700 -0.009 0.000 0.829 88 L N -0.678 120.515 121.223 -0.051 0.000 2.401 88 L HA 0.633 4.973 4.340 0.000 0.000 0.266 88 L C -0.246 176.589 176.870 -0.058 0.000 0.991 88 L CA -1.038 53.766 54.840 -0.061 0.000 0.818 88 L CB 2.644 44.636 42.059 -0.111 0.000 1.321 88 L HN -0.271 nan 8.230 nan 0.000 0.413 89 R N 1.887 122.369 120.500 -0.031 0.000 2.522 89 R HA 0.486 4.826 4.340 0.000 0.000 0.283 89 R C -0.651 175.628 176.300 -0.034 0.000 1.074 89 R CA -0.751 55.333 56.100 -0.027 0.000 0.925 89 R CB 1.050 31.354 30.300 0.005 0.000 1.205 89 R HN 0.522 nan 8.270 nan 0.000 0.436 90 R N 3.324 123.802 120.500 -0.038 0.000 3.525 90 R HA -0.211 4.130 4.340 0.000 0.000 0.276 90 R C 0.656 176.937 176.300 -0.030 0.000 1.116 90 R CA 1.144 57.224 56.100 -0.033 0.000 0.745 90 R CB -1.752 28.518 30.300 -0.051 0.000 1.185 90 R HN 1.262 nan 8.270 nan 0.000 0.454 91 G N -1.175 107.609 108.800 -0.027 0.000 2.184 91 G HA2 -0.364 3.596 3.960 0.000 0.000 0.264 91 G HA3 -0.364 3.596 3.960 0.000 0.000 0.264 91 G C 0.065 174.966 174.900 0.002 0.000 0.975 91 G CA 0.968 46.065 45.100 -0.005 0.000 0.642 91 G HN 0.474 nan 8.290 nan 0.000 0.536 92 Q N -0.369 119.428 119.800 -0.005 0.000 2.458 92 Q HA 0.558 4.898 4.340 0.000 0.000 0.282 92 Q C -0.204 175.827 176.000 0.052 0.000 1.106 92 Q CA -0.628 55.192 55.803 0.028 0.000 0.814 92 Q CB 1.390 30.139 28.738 0.019 0.000 1.425 92 Q HN 0.169 nan 8.270 nan 0.000 0.437 93 T N 2.225 116.816 114.554 0.062 0.000 2.933 93 T HA 0.029 4.379 4.350 0.000 0.000 0.306 93 T C 0.267 174.994 174.700 0.045 0.000 1.045 93 T CA 0.106 62.208 62.100 0.003 0.000 1.143 93 T CB -0.010 68.822 68.868 -0.061 0.000 1.003 93 T HN 0.635 nan 8.240 nan 0.000 0.540 94 T N 1.549 116.069 114.554 -0.056 0.000 2.900 94 T HA 0.108 4.458 4.350 0.000 0.000 0.307 94 T C 1.604 176.245 174.700 -0.097 0.000 1.065 94 T CA -0.785 61.300 62.100 -0.025 0.000 1.105 94 T CB 0.635 69.456 68.868 -0.078 0.000 0.979 94 T HN 0.419 nan 8.240 nan 0.000 0.544 95 S N 1.205 116.958 115.700 0.088 0.000 2.383 95 S HA -0.176 4.294 4.470 0.000 0.000 0.229 95 S C 1.803 176.447 174.600 0.075 0.000 1.030 95 S CA 1.736 59.999 58.200 0.105 0.000 1.002 95 S CB -0.761 62.633 63.200 0.324 0.000 0.829 95 S HN 1.059 nan 8.310 nan 0.000 0.467 96 H N 0.662 119.769 119.070 0.061 0.000 2.489 96 H HA 0.156 4.711 4.556 -0.000 0.000 0.293 96 H C 1.634 176.953 175.328 -0.014 0.000 1.066 96 H CA 0.943 57.017 56.048 0.045 0.000 1.305 96 H CB -0.430 29.355 29.762 0.039 0.000 1.386 96 H HN 0.297 nan 8.280 nan 0.000 0.551 97 L N -0.186 120.745 121.223 -0.488 0.000 2.313 97 L HA 0.051 4.391 4.340 0.000 0.000 0.214 97 L C 1.844 178.543 176.870 -0.286 0.000 1.119 97 L CA 0.560 55.197 54.840 -0.339 0.000 0.809 97 L CB -0.071 41.776 42.059 -0.354 0.000 0.933 97 L HN 0.353 nan 8.230 nan 0.000 0.449 98 I N -1.488 118.843 120.570 -0.399 0.000 2.512 98 I HA -0.124 4.046 4.170 0.000 0.000 0.247 98 I C 1.642 177.395 176.117 -0.607 0.000 1.094 98 I CA 1.155 62.084 61.300 -0.618 0.000 1.427 98 I CB -0.005 37.336 38.000 -1.098 0.000 1.149 98 I HN 0.016 nan 8.210 nan 0.000 0.438 99 F N 0.905 120.802 119.950 -0.088 0.000 2.749 99 F HA 0.418 4.945 4.527 0.000 0.000 0.300 99 F C 1.148 176.946 175.800 -0.003 0.000 1.103 99 F CA 0.242 58.220 58.000 -0.037 0.000 1.342 99 F CB 0.130 39.117 39.000 -0.022 0.000 1.098 99 F HN 0.105 nan 8.300 nan 0.000 0.586 100 G N 0.177 109.051 108.800 0.123 0.000 2.675 100 G HA2 -0.148 3.812 3.960 0.000 0.000 0.686 100 G HA3 -0.148 3.812 3.960 0.000 0.000 0.686 100 G C 0.276 175.269 174.900 0.155 0.000 1.215 100 G CA -0.637 44.531 45.100 0.113 0.000 0.777 100 G HN -0.132 nan 8.290 nan 0.000 0.638 101 V N 2.311 122.306 119.914 0.135 0.000 2.295 101 V HA -0.118 4.002 4.120 0.000 0.000 0.246 101 V C 0.662 176.805 176.094 0.080 0.000 1.049 101 V CA 2.958 65.324 62.300 0.109 0.000 1.024 101 V CB -1.132 30.729 31.823 0.062 0.000 0.648 101 V HN 0.668 nan 8.190 nan 0.000 0.447 102 P HA -0.131 nan 4.420 nan 0.000 0.213 102 P C 2.065 179.401 177.300 0.059 0.000 1.170 102 P CA 1.930 65.063 63.100 0.055 0.000 0.902 102 P CB -0.126 31.603 31.700 0.048 0.000 0.789 103 S N -1.287 114.458 115.700 0.076 0.000 2.382 103 S HA -0.128 4.342 4.470 0.000 0.000 0.228 103 S C 1.905 176.547 174.600 0.069 0.000 1.027 103 S CA 1.831 60.070 58.200 0.066 0.000 0.991 103 S CB -1.315 61.934 63.200 0.082 0.000 0.823 103 S HN 0.287 nan 8.310 nan 0.000 0.469 104 T N 2.346 116.964 114.554 0.107 0.000 2.737 104 T HA 0.068 4.418 4.350 0.000 0.000 0.265 104 T C 1.742 176.480 174.700 0.064 0.000 1.038 104 T CA 0.960 63.126 62.100 0.111 0.000 1.144 104 T CB -0.333 68.639 68.868 0.174 0.000 0.866 104 T HN 0.303 nan 8.240 nan 0.000 0.434 105 I N 1.558 122.158 120.570 0.050 0.000 2.163 105 I HA -0.211 3.959 4.170 0.000 0.000 0.243 105 I C 2.561 178.690 176.117 0.021 0.000 1.085 105 I CA 1.330 62.645 61.300 0.025 0.000 1.347 105 I CB -0.368 37.651 38.000 0.031 0.000 1.044 105 I HN 0.242 nan 8.210 nan 0.000 0.408 106 N N 0.139 118.859 118.700 0.034 0.000 2.188 106 N HA -0.160 4.580 4.740 0.000 0.000 0.184 106 N C 1.703 177.247 175.510 0.057 0.000 1.018 106 N CA 1.859 54.930 53.050 0.036 0.000 0.858 106 N CB 0.010 38.506 38.487 0.016 0.000 0.989 106 N HN 0.156 nan 8.380 nan 0.000 0.426 107 T N -0.386 114.203 114.554 0.058 0.000 2.777 107 T HA 0.005 4.355 4.350 0.000 0.000 0.266 107 T C 1.842 176.590 174.700 0.079 0.000 1.040 107 T CA 1.120 63.289 62.100 0.116 0.000 1.141 107 T CB -0.545 68.383 68.868 0.099 0.000 0.868 107 T HN 0.416 nan 8.240 nan 0.000 0.444 108 A N 2.118 124.931 122.820 -0.012 0.000 1.908 108 A HA -0.182 4.138 4.320 0.000 0.000 0.218 108 A C 2.131 179.441 177.584 -0.456 0.000 1.181 108 A CA 1.895 53.824 52.037 -0.181 0.000 0.627 108 A CB -0.866 18.021 19.000 -0.188 0.000 0.818 108 A HN 0.617 nan 8.150 nan 0.000 0.445 109 N N -2.160 116.373 118.700 -0.278 0.000 2.244 109 N HA -0.156 4.584 4.740 0.000 0.000 0.183 109 N C 1.723 177.318 175.510 0.140 0.000 1.016 109 N CA 1.259 54.197 53.050 -0.188 0.000 0.866 109 N CB -0.242 38.306 38.487 0.103 0.000 0.980 109 N HN 0.635 nan 8.380 nan 0.000 0.430 110 Y N 1.659 121.971 120.300 0.020 0.000 2.181 110 Y HA -0.090 4.460 4.550 0.000 0.000 0.288 110 Y C 2.084 178.018 175.900 0.057 0.000 1.146 110 Y CA 1.321 59.475 58.100 0.089 0.000 1.164 110 Y CB -0.125 38.331 38.460 -0.006 0.000 0.982 110 Y HN 0.005 nan 8.280 nan 0.000 0.515 111 M N -1.046 118.435 119.600 -0.198 0.000 2.319 111 M HA -0.200 4.280 4.480 0.000 0.000 0.265 111 M C 2.002 178.226 176.300 -0.128 0.000 1.068 111 M CA 1.222 56.320 55.300 -0.337 0.000 1.118 111 M CB -1.562 30.796 32.600 -0.404 0.000 1.395 111 M HN 0.449 nan 8.290 nan 0.000 0.435 112 Y N -0.890 119.318 120.300 -0.153 0.000 2.181 112 Y HA -0.246 4.304 4.550 0.000 0.000 0.288 112 Y C 2.194 177.927 175.900 -0.280 0.000 1.146 112 Y CA 0.772 58.735 58.100 -0.228 0.000 1.164 112 Y CB -0.429 37.784 38.460 -0.411 0.000 0.982 112 Y HN 0.058 nan 8.280 nan 0.000 0.515 113 F N -0.499 119.534 119.950 0.137 0.000 2.367 113 F HA -0.106 4.421 4.527 -0.000 0.000 0.298 113 F C 2.185 177.932 175.800 -0.089 0.000 1.094 113 F CA 0.548 58.574 58.000 0.043 0.000 1.409 113 F CB -0.153 38.866 39.000 0.031 0.000 1.064 113 F HN -0.116 nan 8.300 nan 0.000 0.528 114 R N 0.472 120.910 120.500 -0.103 0.000 2.092 114 R HA -0.030 4.310 4.340 0.000 0.000 0.231 114 R C 2.380 178.617 176.300 -0.104 0.000 1.119 114 R CA 1.127 57.109 56.100 -0.196 0.000 0.970 114 R CB -1.250 28.810 30.300 -0.400 0.000 0.864 114 R HN 0.306 nan 8.270 nan 0.000 0.440 115 A N 1.628 124.420 122.820 -0.046 0.000 1.858 115 A HA -0.181 4.139 4.320 0.000 0.000 0.216 115 A C 2.278 179.815 177.584 -0.080 0.000 1.190 115 A CA 1.654 53.710 52.037 0.031 0.000 0.617 115 A CB -0.544 18.580 19.000 0.206 0.000 0.827 115 A HN 0.310 nan 8.150 nan 0.000 0.443 116 M N -0.836 118.663 119.600 -0.169 0.000 2.149 116 M HA -0.276 4.204 4.480 0.000 0.000 0.261 116 M C 2.342 178.441 176.300 -0.336 0.000 1.064 116 M CA 2.396 57.309 55.300 -0.645 0.000 1.102 116 M CB -0.230 32.144 32.600 -0.376 0.000 1.369 116 M HN 0.625 nan 8.290 nan 0.000 0.408 117 Q N 0.335 120.049 119.800 -0.143 0.000 2.124 117 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 117 Q C 1.917 177.869 176.000 -0.079 0.000 0.977 117 Q CA 1.545 57.299 55.803 -0.081 0.000 0.850 117 Q CB -0.203 28.505 28.738 -0.050 0.000 0.901 117 Q HN 0.641 nan 8.270 nan 0.000 0.429 118 L N -0.122 121.048 121.223 -0.089 0.000 2.265 118 L HA -0.168 4.172 4.340 0.000 0.000 0.215 118 L C 2.201 179.042 176.870 -0.049 0.000 1.117 118 L CA 0.448 55.253 54.840 -0.057 0.000 0.782 118 L CB -0.311 41.723 42.059 -0.042 0.000 0.914 118 L HN 0.173 nan 8.230 nan 0.000 0.441 119 V N -0.311 119.544 119.914 -0.100 0.000 2.469 119 V HA -0.277 3.843 4.120 0.000 0.000 0.251 119 V C 2.534 178.687 176.094 0.098 0.000 1.064 119 V CA 2.027 64.295 62.300 -0.053 0.000 1.066 119 V CB -0.736 30.968 31.823 -0.198 0.000 0.667 119 V HN 0.659 nan 8.190 nan 0.000 0.461 120 S N -0.807 114.958 115.700 0.108 0.000 2.561 120 S HA -0.117 4.353 4.470 0.000 0.000 0.225 120 S C 1.696 176.288 174.600 -0.013 0.000 0.977 120 S CA 0.663 58.894 58.200 0.050 0.000 0.926 120 S CB -0.292 62.832 63.200 -0.127 0.000 0.769 120 S HN 0.686 nan 8.310 nan 0.000 0.533 121 Q N 0.214 120.012 119.800 -0.003 0.000 2.451 121 Q HA 0.275 4.615 4.340 0.000 0.000 0.206 121 Q C 1.573 177.576 176.000 0.006 0.000 0.947 121 Q CA 0.366 56.163 55.803 -0.009 0.000 0.937 121 Q CB -0.215 28.517 28.738 -0.010 0.000 1.025 121 Q HN 0.598 nan 8.270 nan 0.000 0.511 122 L N -0.984 120.256 121.223 0.028 0.000 2.270 122 L HA 0.062 4.402 4.340 0.000 0.000 0.210 122 L C 1.053 177.946 176.870 0.039 0.000 1.104 122 L CA 0.651 55.511 54.840 0.034 0.000 0.804 122 L CB 0.467 42.551 42.059 0.041 0.000 0.937 122 L HN -0.005 nan 8.230 nan 0.000 0.450 123 T N -2.860 111.724 114.554 0.049 0.000 2.722 123 T HA 0.177 4.527 4.350 0.000 0.000 0.314 123 T C 0.429 175.137 174.700 0.013 0.000 1.675 123 T CA 0.129 62.254 62.100 0.040 0.000 1.003 123 T CB 1.218 70.126 68.868 0.067 0.000 1.602 123 T HN 0.132 nan 8.240 nan 0.000 0.496 124 T N -0.698 113.856 114.554 -0.001 0.000 3.038 124 T HA 0.321 4.671 4.350 0.000 0.000 0.244 124 T C 0.539 175.238 174.700 -0.001 0.000 1.016 124 T CA -0.062 62.016 62.100 -0.037 0.000 1.098 124 T CB -0.268 68.579 68.868 -0.035 0.000 0.954 124 T HN 0.574 nan 8.240 nan 0.000 0.469 125 K N 2.857 123.274 120.400 0.029 0.000 2.272 125 K HA -0.058 4.262 4.320 0.000 0.000 0.259 125 K C 0.847 177.500 176.600 0.089 0.000 1.280 125 K CA -0.046 56.269 56.287 0.047 0.000 1.275 125 K CB 0.296 32.825 32.500 0.047 0.000 0.800 125 K HN 0.373 nan 8.250 nan 0.000 0.484 126 E N 2.036 122.281 120.200 0.075 0.000 2.187 126 E HA -0.191 4.159 4.350 0.000 0.000 0.199 126 E C -0.945 175.747 176.600 0.152 0.000 1.004 126 E CA 1.451 57.925 56.400 0.124 0.000 0.813 126 E CB -0.872 28.871 29.700 0.070 0.000 0.736 126 E HN 0.567 nan 8.360 nan 0.000 0.468 127 P HA -0.089 nan 4.420 nan 0.000 0.214 127 P C 1.756 179.123 177.300 0.113 0.000 1.162 127 P CA 0.485 63.636 63.100 0.084 0.000 0.871 127 P CB -0.061 31.667 31.700 0.047 0.000 0.783 128 L N -1.258 120.024 121.223 0.099 0.000 2.046 128 L HA -0.177 4.163 4.340 0.000 0.000 0.208 128 L C 2.398 179.325 176.870 0.094 0.000 1.077 128 L CA 1.788 56.678 54.840 0.083 0.000 0.747 128 L CB -1.646 40.456 42.059 0.071 0.000 0.896 128 L HN -0.092 nan 8.230 nan 0.000 0.432 129 Y N -0.479 119.842 120.300 0.036 0.000 2.128 129 Y HA -0.330 4.220 4.550 -0.000 0.000 0.284 129 Y C 2.872 178.789 175.900 0.028 0.000 1.154 129 Y CA 2.362 60.474 58.100 0.020 0.000 1.149 129 Y CB -0.678 37.792 38.460 0.017 0.000 0.976 129 Y HN 0.476 nan 8.280 nan 0.000 0.505 130 H N -0.069 118.919 119.070 -0.136 0.000 2.387 130 H HA -0.137 4.419 4.556 0.000 0.000 0.299 130 H C 1.521 176.744 175.328 -0.176 0.000 1.090 130 H CA 1.744 57.682 56.048 -0.183 0.000 1.332 130 H CB -0.048 29.698 29.762 -0.026 0.000 1.386 130 H HN 0.368 nan 8.280 nan 0.000 0.516 131 N N 0.759 119.424 118.700 -0.057 0.000 2.142 131 N HA -0.091 4.649 4.740 0.000 0.000 0.186 131 N C 2.412 177.833 175.510 -0.149 0.000 1.023 131 N CA 0.727 53.735 53.050 -0.071 0.000 0.852 131 N CB -0.364 38.133 38.487 0.016 0.000 0.998 131 N HN 0.371 nan 8.380 nan 0.000 0.424 132 L N 0.364 121.484 121.223 -0.173 0.000 2.017 132 L HA -0.085 4.255 4.340 0.000 0.000 0.208 132 L C 2.060 178.805 176.870 -0.210 0.000 1.073 132 L CA 0.751 55.498 54.840 -0.156 0.000 0.745 132 L CB -0.351 41.626 42.059 -0.137 0.000 0.894 132 L HN 0.120 nan 8.230 nan 0.000 0.432 133 I N -0.001 120.318 120.570 -0.418 0.000 2.286 133 I HA -0.233 3.937 4.170 0.000 0.000 0.248 133 I C 2.506 178.493 176.117 -0.216 0.000 1.115 133 I CA 1.630 62.696 61.300 -0.390 0.000 1.392 133 I CB -1.027 36.604 38.000 -0.616 0.000 1.065 133 I HN 0.301 nan 8.210 nan 0.000 0.418 134 T N 1.273 115.648 114.554 -0.300 0.000 2.777 134 T HA -0.086 4.264 4.350 0.000 0.000 0.266 134 T C 2.056 176.702 174.700 -0.089 0.000 1.040 134 T CA 1.082 63.054 62.100 -0.213 0.000 1.141 134 T CB -0.163 68.549 68.868 -0.259 0.000 0.868 134 T HN 0.216 nan 8.240 nan 0.000 0.444 135 I N 0.375 120.903 120.570 -0.068 0.000 2.163 135 I HA -0.169 4.001 4.170 0.000 0.000 0.243 135 I C 2.102 178.220 176.117 0.003 0.000 1.085 135 I CA 1.459 62.742 61.300 -0.028 0.000 1.347 135 I CB -0.396 37.593 38.000 -0.018 0.000 1.044 135 I HN 0.164 nan 8.210 nan 0.000 0.408 136 F N 1.909 121.780 119.950 -0.132 0.000 2.046 136 F HA -0.304 4.223 4.527 0.000 0.000 0.297 136 F C 2.455 178.177 175.800 -0.130 0.000 1.123 136 F CA 2.021 59.944 58.000 -0.128 0.000 1.199 136 F CB -0.406 38.511 39.000 -0.138 0.000 0.972 136 F HN 0.043 nan 8.300 nan 0.000 0.474 137 N N 0.671 119.455 118.700 0.140 0.000 2.120 137 N HA -0.198 4.542 4.740 0.000 0.000 0.188 137 N C 1.802 177.260 175.510 -0.086 0.000 1.024 137 N CA 1.846 54.906 53.050 0.017 0.000 0.852 137 N CB -0.330 38.175 38.487 0.030 0.000 1.003 137 N HN 0.513 nan 8.380 nan 0.000 0.424 138 E N 0.063 120.221 120.200 -0.071 0.000 2.038 138 E HA -0.149 4.201 4.350 0.000 0.000 0.195 138 E C 1.568 178.110 176.600 -0.096 0.000 1.000 138 E CA 0.988 57.345 56.400 -0.072 0.000 0.803 138 E CB -0.000 29.668 29.700 -0.054 0.000 0.750 138 E HN 0.382 nan 8.360 nan 0.000 0.448 139 E N 0.358 120.484 120.200 -0.124 0.000 2.274 139 E HA -0.115 4.235 4.350 0.000 0.000 0.194 139 E C 2.153 178.640 176.600 -0.189 0.000 0.996 139 E CA 0.457 56.775 56.400 -0.138 0.000 0.840 139 E CB -0.019 29.602 29.700 -0.131 0.000 0.772 139 E HN 0.251 nan 8.360 nan 0.000 0.491 140 L N 0.414 121.470 121.223 -0.279 0.000 2.156 140 L HA -0.071 4.269 4.340 0.000 0.000 0.208 140 L C 2.364 179.184 176.870 -0.082 0.000 1.095 140 L CA 0.671 55.343 54.840 -0.281 0.000 0.770 140 L CB -0.155 41.605 42.059 -0.499 0.000 0.914 140 L HN 0.060 nan 8.230 nan 0.000 0.439 141 I N -0.385 120.120 120.570 -0.108 0.000 2.179 141 I HA -0.300 3.870 4.170 0.000 0.000 0.242 141 I C 2.115 178.214 176.117 -0.029 0.000 1.088 141 I CA 0.964 62.226 61.300 -0.063 0.000 1.357 141 I CB -0.313 37.646 38.000 -0.070 0.000 1.051 141 I HN 0.356 nan 8.210 nan 0.000 0.409 142 N N 0.796 119.463 118.700 -0.055 0.000 2.043 142 N HA -0.215 4.525 4.740 0.000 0.000 0.193 142 N C 1.804 177.277 175.510 -0.061 0.000 1.037 142 N CA 1.273 54.291 53.050 -0.053 0.000 0.851 142 N CB -0.674 37.779 38.487 -0.057 0.000 1.027 142 N HN 0.190 nan 8.380 nan 0.000 0.422 143 L N 1.328 122.500 121.223 -0.085 0.000 2.043 143 L HA -0.182 4.158 4.340 0.000 0.000 0.212 143 L C 2.106 178.869 176.870 -0.179 0.000 1.075 143 L CA 1.821 56.576 54.840 -0.142 0.000 0.752 143 L CB -0.668 41.264 42.059 -0.212 0.000 0.891 143 L HN 0.344 nan 8.230 nan 0.000 0.432 144 H N -0.829 118.165 119.070 -0.126 0.000 2.428 144 H HA -0.023 4.533 4.556 -0.000 0.000 0.296 144 H C 2.337 177.610 175.328 -0.092 0.000 1.062 144 H CA 1.303 57.291 56.048 -0.099 0.000 1.350 144 H CB 0.179 29.881 29.762 -0.099 0.000 1.403 144 H HN 0.405 nan 8.280 nan 0.000 0.533 145 R N 0.023 120.528 120.500 0.008 0.000 2.075 145 R HA -0.063 4.277 4.340 0.000 0.000 0.232 145 R C 2.678 178.915 176.300 -0.105 0.000 1.126 145 R CA 0.934 57.005 56.100 -0.048 0.000 0.963 145 R CB -0.337 29.933 30.300 -0.051 0.000 0.858 145 R HN 0.233 nan 8.270 nan 0.000 0.435 146 G N 0.634 109.368 108.800 -0.109 0.000 2.418 146 G HA2 -0.330 3.630 3.960 0.000 0.000 0.217 146 G HA3 -0.330 3.630 3.960 0.000 0.000 0.217 146 G C 1.389 176.187 174.900 -0.171 0.000 1.158 146 G CA 0.599 45.609 45.100 -0.150 0.000 0.771 146 G HN 0.247 nan 8.290 nan 0.000 0.545 147 Q N 0.613 120.331 119.800 -0.136 0.000 2.170 147 Q HA 0.072 4.412 4.340 0.000 0.000 0.203 147 Q C 2.498 178.436 176.000 -0.104 0.000 0.976 147 Q CA 1.915 57.647 55.803 -0.118 0.000 0.858 147 Q CB -0.801 27.854 28.738 -0.138 0.000 0.907 147 Q HN 0.317 nan 8.270 nan 0.000 0.433 148 G N 0.242 108.984 108.800 -0.096 0.000 2.418 148 G HA2 -0.194 3.766 3.960 0.000 0.000 0.217 148 G HA3 -0.194 3.766 3.960 0.000 0.000 0.217 148 G C 1.293 176.105 174.900 -0.146 0.000 1.158 148 G CA 0.860 45.918 45.100 -0.069 0.000 0.771 148 G HN 0.378 nan 8.290 nan 0.000 0.545 149 L N -0.027 120.998 121.223 -0.330 0.000 2.131 149 L HA 0.025 4.365 4.340 0.000 0.000 0.206 149 L C 2.491 178.843 176.870 -0.864 0.000 1.087 149 L CA 0.973 55.378 54.840 -0.726 0.000 0.767 149 L CB -0.311 41.152 42.059 -0.994 0.000 0.917 149 L HN 0.140 nan 8.230 nan 0.000 0.441 150 D N 0.772 120.878 120.400 -0.491 0.000 2.104 150 D HA -0.196 4.444 4.640 0.000 0.000 0.194 150 D C 2.159 178.451 176.300 -0.014 0.000 0.994 150 D CA 1.469 55.358 54.000 -0.186 0.000 0.830 150 D CB 0.043 40.800 40.800 -0.072 0.000 0.959 150 D HN 0.212 nan 8.370 nan 0.000 0.452 151 I N -0.647 119.910 120.570 -0.021 0.000 2.252 151 I HA -0.232 3.938 4.170 0.000 0.000 0.245 151 I C 2.030 178.219 176.117 0.119 0.000 1.102 151 I CA 0.715 62.045 61.300 0.051 0.000 1.385 151 I CB -0.279 37.750 38.000 0.049 0.000 1.064 151 I HN 0.099 nan 8.210 nan 0.000 0.414 152 Y N 0.979 121.291 120.300 0.020 0.000 2.089 152 Y HA -0.300 4.250 4.550 0.000 0.000 0.282 152 Y C 2.310 178.417 175.900 0.344 0.000 1.139 152 Y CA 1.764 59.970 58.100 0.176 0.000 1.123 152 Y CB -0.290 38.159 38.460 -0.018 0.000 0.980 152 Y HN 0.098 nan 8.280 nan 0.000 0.493 153 W N 0.826 122.322 121.300 0.326 0.000 2.305 153 W HA -0.259 4.401 4.660 -0.000 0.000 0.308 153 W C 2.736 179.308 176.519 0.089 0.000 1.226 153 W CA 1.864 59.338 57.345 0.216 0.000 1.253 153 W CB -1.307 28.258 29.460 0.175 0.000 1.146 153 W HN 0.180 nan 8.180 nan 0.000 0.507 154 R N 0.431 121.113 120.500 0.303 0.000 2.075 154 R HA -0.141 4.199 4.340 0.000 0.000 0.232 154 R C 1.441 177.736 176.300 -0.008 0.000 1.126 154 R CA 2.009 58.188 56.100 0.133 0.000 0.963 154 R CB -0.452 29.907 30.300 0.099 0.000 0.858 154 R HN -0.058 nan 8.270 nan 0.000 0.435 155 D N -0.769 119.575 120.400 -0.094 0.000 2.323 155 D HA -0.048 4.592 4.640 0.000 0.000 0.209 155 D C 0.490 176.354 176.300 -0.727 0.000 0.973 155 D CA 0.817 54.599 54.000 -0.364 0.000 0.874 155 D CB 0.179 40.733 40.800 -0.410 0.000 0.930 155 D HN 0.247 nan 8.370 nan 0.000 0.521 156 F N -0.051 119.755 119.950 -0.240 0.000 2.654 156 F HA 0.232 4.759 4.527 0.000 0.000 0.303 156 F C 0.528 176.286 175.800 -0.070 0.000 1.099 156 F CA -0.780 57.085 58.000 -0.225 0.000 1.270 156 F CB 0.226 38.920 39.000 -0.510 0.000 1.024 156 F HN -0.188 nan 8.300 nan 0.000 0.548 157 L N 4.180 125.428 121.223 0.042 0.000 2.514 157 L HA 0.095 4.435 4.340 0.000 0.000 0.280 157 L C -1.424 175.460 176.870 0.024 0.000 1.223 157 L CA -0.789 54.082 54.840 0.051 0.000 0.864 157 L CB 0.258 42.327 42.059 0.017 0.000 1.118 157 L HN -0.111 nan 8.230 nan 0.000 0.494 158 P HA 0.041 nan 4.420 nan 0.000 0.249 158 P C 0.539 177.891 177.300 0.087 0.000 1.583 158 P CA -0.083 63.048 63.100 0.052 0.000 0.988 158 P CB 0.256 31.980 31.700 0.040 0.000 1.530 159 E N 0.753 121.034 120.200 0.135 0.000 2.097 159 E HA -0.116 4.234 4.350 0.000 0.000 0.196 159 E C 0.144 176.836 176.600 0.153 0.000 1.000 159 E CA 0.981 57.481 56.400 0.166 0.000 0.804 159 E CB 0.013 29.865 29.700 0.253 0.000 0.740 159 E HN 0.332 nan 8.360 nan 0.000 0.454 160 I N 1.497 122.167 120.570 0.166 0.000 2.533 160 I HA 0.252 4.422 4.170 0.000 0.000 0.290 160 I C -0.786 175.296 176.117 -0.059 0.000 1.056 160 I CA -0.861 60.491 61.300 0.087 0.000 1.057 160 I CB 2.140 40.263 38.000 0.205 0.000 1.240 160 I HN -0.030 nan 8.210 nan 0.000 0.423 161 I N 7.561 128.059 120.570 -0.120 0.000 2.359 161 I HA 0.338 4.508 4.170 0.000 0.000 0.284 161 I C -2.072 173.858 176.117 -0.311 0.000 1.018 161 I CA -2.201 58.990 61.300 -0.182 0.000 1.173 161 I CB 1.035 38.995 38.000 -0.068 0.000 1.326 161 I HN 0.258 nan 8.210 nan 0.000 0.462 162 P HA 0.209 nan 4.420 nan 0.000 0.274 162 P C -0.041 177.057 177.300 -0.338 0.000 1.231 162 P CA -0.028 62.694 63.100 -0.630 0.000 0.790 162 P CB 0.759 31.689 31.700 -1.283 0.000 0.951 163 T N -2.164 112.259 114.554 -0.219 0.000 2.881 163 T HA 0.134 4.484 4.350 0.000 0.000 0.278 163 T C 1.310 175.959 174.700 -0.086 0.000 0.982 163 T CA -0.489 61.530 62.100 -0.134 0.000 0.989 163 T CB 0.889 69.718 68.868 -0.066 0.000 1.058 163 T HN 0.497 nan 8.240 nan 0.000 0.529 164 Q N -0.085 119.670 119.800 -0.075 0.000 2.135 164 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 164 Q C 2.115 178.214 176.000 0.165 0.000 0.981 164 Q CA 2.027 57.825 55.803 -0.009 0.000 0.856 164 Q CB -0.145 28.600 28.738 0.011 0.000 0.902 164 Q HN 0.904 nan 8.270 nan 0.000 0.425 165 E N -0.236 120.041 120.200 0.129 0.000 2.072 165 E HA -0.203 4.147 4.350 0.000 0.000 0.191 165 E C 1.992 178.695 176.600 0.171 0.000 0.985 165 E CA 1.229 57.722 56.400 0.154 0.000 0.801 165 E CB -0.066 29.701 29.700 0.111 0.000 0.750 165 E HN 0.448 nan 8.360 nan 0.000 0.452 166 M N -0.341 119.344 119.600 0.142 0.000 2.117 166 M HA -0.163 4.317 4.480 0.000 0.000 0.262 166 M C 2.187 178.705 176.300 0.364 0.000 1.065 166 M CA 1.489 56.917 55.300 0.213 0.000 1.114 166 M CB -0.352 32.309 32.600 0.102 0.000 1.361 166 M HN 0.247 nan 8.290 nan 0.000 0.408 167 Y N 0.954 121.359 120.300 0.175 0.000 2.200 167 Y HA -0.173 4.377 4.550 -0.000 0.000 0.290 167 Y C 1.829 177.891 175.900 0.269 0.000 1.137 167 Y CA 1.529 59.801 58.100 0.286 0.000 1.163 167 Y CB -0.120 38.422 38.460 0.138 0.000 0.988 167 Y HN 0.071 nan 8.280 nan 0.000 0.518 168 L N 0.207 121.619 121.223 0.314 0.000 2.093 168 L HA -0.238 4.102 4.340 0.000 0.000 0.208 168 L C 2.052 178.965 176.870 0.072 0.000 1.085 168 L CA 1.251 56.210 54.840 0.199 0.000 0.755 168 L CB -0.620 41.609 42.059 0.283 0.000 0.904 168 L HN 0.265 nan 8.230 nan 0.000 0.435 169 N N -0.342 118.423 118.700 0.108 0.000 2.244 169 N HA -0.183 4.557 4.740 0.000 0.000 0.183 169 N C 1.796 177.317 175.510 0.020 0.000 1.016 169 N CA 1.073 54.166 53.050 0.071 0.000 0.866 169 N CB -0.192 38.354 38.487 0.099 0.000 0.980 169 N HN 0.264 nan 8.380 nan 0.000 0.430 170 M N 0.671 120.282 119.600 0.018 0.000 2.099 170 M HA -0.049 4.431 4.480 0.000 0.000 0.262 170 M C 1.573 177.788 176.300 -0.143 0.000 1.067 170 M CA 1.157 56.408 55.300 -0.082 0.000 1.124 170 M CB -0.439 32.116 32.600 -0.075 0.000 1.353 170 M HN -0.132 nan 8.290 nan 0.000 0.410 171 V N 0.959 120.744 119.914 -0.214 0.000 2.407 171 V HA -0.295 3.825 4.120 0.000 0.000 0.248 171 V C 2.732 178.772 176.094 -0.090 0.000 1.055 171 V CA 1.374 63.562 62.300 -0.186 0.000 1.049 171 V CB -0.760 30.919 31.823 -0.240 0.000 0.662 171 V HN 0.463 nan 8.190 nan 0.000 0.455 172 M N -0.207 119.355 119.600 -0.062 0.000 2.149 172 M HA -0.152 4.328 4.480 0.000 0.000 0.261 172 M C 2.058 178.335 176.300 -0.039 0.000 1.064 172 M CA 1.625 56.901 55.300 -0.039 0.000 1.102 172 M CB -1.286 31.306 32.600 -0.014 0.000 1.369 172 M HN 0.461 nan 8.290 nan 0.000 0.408 173 N N -0.186 118.484 118.700 -0.049 0.000 2.148 173 N HA -0.113 4.627 4.740 0.000 0.000 0.186 173 N C 1.738 177.212 175.510 -0.059 0.000 1.031 173 N CA 0.966 53.983 53.050 -0.054 0.000 0.848 173 N CB -0.091 38.357 38.487 -0.066 0.000 1.005 173 N HN 0.365 nan 8.380 nan 0.000 0.427 174 K N 0.652 121.009 120.400 -0.072 0.000 1.963 174 K HA -0.062 4.258 4.320 0.000 0.000 0.216 174 K C 1.912 178.506 176.600 -0.009 0.000 1.045 174 K CA 1.748 57.998 56.287 -0.062 0.000 0.954 174 K CB -0.185 32.271 32.500 -0.074 0.000 0.732 174 K HN 0.025 nan 8.250 nan 0.000 0.442 175 T N -0.120 114.444 114.554 0.017 0.000 2.777 175 T HA -0.069 4.281 4.350 0.000 0.000 0.266 175 T C 1.790 176.585 174.700 0.157 0.000 1.040 175 T CA 1.241 63.406 62.100 0.107 0.000 1.141 175 T CB -0.545 68.370 68.868 0.078 0.000 0.868 175 T HN 0.545 nan 8.240 nan 0.000 0.444 176 G N 0.925 109.746 108.800 0.036 0.000 2.479 176 G HA2 -0.040 3.920 3.960 0.000 0.000 0.220 176 G HA3 -0.040 3.920 3.960 0.000 0.000 0.220 176 G C 1.629 176.575 174.900 0.077 0.000 1.115 176 G CA 0.927 46.051 45.100 0.040 0.000 0.757 176 G HN 0.562 nan 8.290 nan 0.000 0.560 177 G N 1.063 109.882 108.800 0.032 0.000 2.480 177 G HA2 -0.206 3.754 3.960 0.000 0.000 0.216 177 G HA3 -0.206 3.754 3.960 0.000 0.000 0.216 177 G C 1.697 176.576 174.900 -0.035 0.000 1.200 177 G CA 0.778 45.864 45.100 -0.023 0.000 0.782 177 G HN 0.409 nan 8.290 nan 0.000 0.554 178 L N -0.937 120.264 121.223 -0.036 0.000 2.240 178 L HA 0.134 4.474 4.340 0.000 0.000 0.211 178 L C 2.733 179.511 176.870 -0.154 0.000 1.106 178 L CA 0.333 55.096 54.840 -0.128 0.000 0.793 178 L CB -0.354 41.591 42.059 -0.190 0.000 0.927 178 L HN 0.143 nan 8.230 nan 0.000 0.446 179 F N 0.374 120.253 119.950 -0.119 0.000 2.102 179 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 179 F C 2.804 178.556 175.800 -0.080 0.000 1.105 179 F CA 1.439 59.371 58.000 -0.114 0.000 1.239 179 F CB -0.263 38.664 39.000 -0.121 0.000 0.991 179 F HN -0.091 nan 8.300 nan 0.000 0.474 180 R N -0.084 120.489 120.500 0.122 0.000 2.090 180 R HA -0.105 4.235 4.340 0.000 0.000 0.228 180 R C 2.265 178.567 176.300 0.004 0.000 1.110 180 R CA 1.018 57.147 56.100 0.049 0.000 0.973 180 R CB -0.659 29.656 30.300 0.024 0.000 0.869 180 R HN 0.335 nan 8.270 nan 0.000 0.440 181 L N 0.551 121.757 121.223 -0.029 0.000 2.017 181 L HA -0.193 4.147 4.340 0.000 0.000 0.208 181 L C 1.942 178.790 176.870 -0.036 0.000 1.073 181 L CA 1.616 56.425 54.840 -0.052 0.000 0.745 181 L CB -0.332 41.665 42.059 -0.103 0.000 0.894 181 L HN 0.147 nan 8.230 nan 0.000 0.432 182 T N 0.097 114.617 114.554 -0.056 0.000 2.674 182 T HA -0.213 4.137 4.350 0.000 0.000 0.265 182 T C 1.713 176.401 174.700 -0.020 0.000 1.039 182 T CA 1.703 63.770 62.100 -0.055 0.000 1.150 182 T CB -0.332 68.469 68.868 -0.112 0.000 0.864 182 T HN 0.248 nan 8.240 nan 0.000 0.427 183 L N 1.178 122.402 121.223 0.002 0.000 2.017 183 L HA 0.006 4.346 4.340 0.000 0.000 0.208 183 L C 2.476 179.351 176.870 0.007 0.000 1.073 183 L CA 1.725 56.577 54.840 0.020 0.000 0.745 183 L CB -0.448 41.644 42.059 0.055 0.000 0.894 183 L HN 0.069 nan 8.230 nan 0.000 0.432 184 R N -0.935 119.567 120.500 0.003 0.000 2.096 184 R HA -0.113 4.227 4.340 0.000 0.000 0.235 184 R C 2.287 178.585 176.300 -0.003 0.000 1.127 184 R CA 1.499 57.598 56.100 -0.003 0.000 0.968 184 R CB -0.454 29.842 30.300 -0.006 0.000 0.861 184 R HN 0.387 nan 8.270 nan 0.000 0.440 185 L N 0.029 121.251 121.223 -0.001 0.000 2.056 185 L HA -0.168 4.172 4.340 0.000 0.000 0.207 185 L C 2.467 179.338 176.870 0.002 0.000 1.078 185 L CA 1.365 56.207 54.840 0.003 0.000 0.749 185 L CB -0.243 41.823 42.059 0.012 0.000 0.901 185 L HN 0.274 nan 8.230 nan 0.000 0.433 186 M N -1.047 118.552 119.600 -0.000 0.000 2.200 186 M HA -0.174 4.306 4.480 0.000 0.000 0.265 186 M C 2.044 178.343 176.300 -0.003 0.000 1.066 186 M CA 1.519 56.818 55.300 -0.001 0.000 1.127 186 M CB -0.236 32.363 32.600 -0.003 0.000 1.379 186 M HN 0.207 nan 8.290 nan 0.000 0.420 187 E N 0.405 120.602 120.200 -0.005 0.000 2.072 187 E HA -0.117 4.233 4.350 0.000 0.000 0.190 187 E C 2.079 178.677 176.600 -0.004 0.000 0.982 187 E CA 1.139 57.534 56.400 -0.009 0.000 0.803 187 E CB -0.063 29.628 29.700 -0.015 0.000 0.755 187 E HN 0.477 nan 8.360 nan 0.000 0.453 188 A N 0.928 123.747 122.820 -0.002 0.000 1.969 188 A HA -0.111 4.209 4.320 0.000 0.000 0.218 188 A C 2.043 179.631 177.584 0.007 0.000 1.169 188 A CA 0.924 52.963 52.037 0.002 0.000 0.635 188 A CB -0.375 18.625 19.000 0.000 0.000 0.810 188 A HN 0.137 nan 8.150 nan 0.000 0.445 189 L N -0.572 120.654 121.223 0.006 0.000 2.509 189 L HA 0.080 4.420 4.340 0.000 0.000 0.222 189 L C 1.218 178.092 176.870 0.007 0.000 1.123 189 L CA -0.036 54.809 54.840 0.009 0.000 0.856 189 L CB -0.078 41.986 42.059 0.009 0.000 0.985 189 L HN 0.278 nan 8.230 nan 0.000 0.456 190 S N 1.158 116.860 115.700 0.003 0.000 2.528 190 S HA 0.175 4.645 4.470 0.000 0.000 0.277 190 S C -1.386 173.215 174.600 0.003 0.000 1.297 190 S CA -1.255 56.946 58.200 0.001 0.000 1.052 190 S CB 0.748 63.946 63.200 -0.003 0.000 0.917 190 S HN 0.039 nan 8.310 nan 0.000 0.492 191 P HA 0.069 nan 4.420 nan 0.000 0.259 191 P C 0.203 177.505 177.300 0.004 0.000 1.307 191 P CA 0.216 63.318 63.100 0.004 0.000 0.768 191 P CB -0.455 31.247 31.700 0.004 0.000 1.199 198 S N -0.147 115.394 115.700 -0.265 0.000 2.562 198 S HA 0.235 4.705 4.470 0.000 0.000 0.281 198 S C 1.121 175.441 174.600 -0.467 0.000 1.333 198 S CA -0.579 57.453 58.200 -0.279 0.000 1.052 198 S CB -0.133 63.007 63.200 -0.101 0.000 0.884 198 S HN 0.453 nan 8.310 nan 0.000 0.506 199 L N 5.244 126.309 121.223 -0.263 0.000 2.629 199 L HA 0.123 4.463 4.340 0.000 0.000 0.230 199 L C 1.672 178.574 176.870 0.053 0.000 1.151 199 L CA -0.128 54.633 54.840 -0.130 0.000 0.924 199 L CB -0.165 41.855 42.059 -0.066 0.000 1.137 199 L HN 0.550 nan 8.230 nan 0.000 0.457 200 V N 1.025 120.942 119.914 0.005 0.000 2.295 200 V HA -0.157 3.963 4.120 0.000 0.000 0.246 200 V C -0.123 176.003 176.094 0.053 0.000 1.049 200 V CA 1.979 64.301 62.300 0.037 0.000 1.024 200 V CB -1.107 30.723 31.823 0.011 0.000 0.648 200 V HN 0.365 nan 8.190 nan 0.000 0.447 201 P HA -0.191 nan 4.420 nan 0.000 0.218 201 P C 1.681 179.032 177.300 0.086 0.000 1.148 201 P CA 1.477 64.618 63.100 0.069 0.000 0.822 201 P CB -0.115 31.642 31.700 0.095 0.000 0.784 202 F N -0.458 119.487 119.950 -0.009 0.000 2.206 202 F HA -0.098 4.429 4.527 0.000 0.000 0.298 202 F C 1.836 177.619 175.800 -0.029 0.000 1.090 202 F CA 1.082 59.077 58.000 -0.009 0.000 1.323 202 F CB -0.592 38.409 39.000 0.002 0.000 1.028 202 F HN -0.243 nan 8.300 nan 0.000 0.492 203 I N 0.919 121.468 120.570 -0.034 0.000 2.617 203 I HA -0.174 3.996 4.170 0.000 0.000 0.256 203 I C 1.912 177.886 176.117 -0.238 0.000 1.167 203 I CA 1.199 62.414 61.300 -0.141 0.000 1.469 203 I CB -0.967 37.092 38.000 0.099 0.000 1.098 203 I HN 0.188 nan 8.210 nan 0.000 0.436 204 N N -0.346 118.263 118.700 -0.152 0.000 2.142 204 N HA -0.197 4.543 4.740 0.000 0.000 0.186 204 N C 1.756 177.130 175.510 -0.226 0.000 1.023 204 N CA 1.038 53.996 53.050 -0.153 0.000 0.852 204 N CB -0.090 38.356 38.487 -0.068 0.000 0.998 204 N HN 0.198 nan 8.380 nan 0.000 0.424 205 L N 1.041 122.122 121.223 -0.236 0.000 2.056 205 L HA -0.020 4.320 4.340 0.000 0.000 0.207 205 L C 1.938 178.605 176.870 -0.339 0.000 1.078 205 L CA 1.185 55.882 54.840 -0.239 0.000 0.749 205 L CB -0.697 41.244 42.059 -0.196 0.000 0.901 205 L HN 0.158 nan 8.230 nan 0.000 0.433 206 L N -0.169 120.742 121.223 -0.521 0.000 2.042 206 L HA -0.056 4.284 4.340 0.000 0.000 0.210 206 L C 2.268 178.813 176.870 -0.541 0.000 1.076 206 L CA 2.169 56.690 54.840 -0.532 0.000 0.749 206 L CB -1.342 40.327 42.059 -0.651 0.000 0.893 206 L HN 0.312 nan 8.230 nan 0.000 0.432 207 G N -0.653 107.678 108.800 -0.782 0.000 2.403 207 G HA2 -0.185 3.775 3.960 0.000 0.000 0.216 207 G HA3 -0.185 3.775 3.960 0.000 0.000 0.216 207 G C 1.629 176.300 174.900 -0.382 0.000 1.154 207 G CA 0.910 45.393 45.100 -1.028 0.000 0.784 207 G HN 0.466 nan 8.290 nan 0.000 0.538 208 I N 0.422 120.840 120.570 -0.252 0.000 2.226 208 I HA -0.129 4.041 4.170 0.000 0.000 0.245 208 I C 2.623 178.697 176.117 -0.072 0.000 1.100 208 I CA 0.772 62.011 61.300 -0.102 0.000 1.374 208 I CB -0.142 37.827 38.000 -0.053 0.000 1.057 208 I HN 0.146 nan 8.210 nan 0.000 0.413 209 I N -0.356 120.147 120.570 -0.111 0.000 2.179 209 I HA -0.355 3.815 4.170 0.000 0.000 0.242 209 I C 2.595 178.681 176.117 -0.052 0.000 1.088 209 I CA 1.629 62.875 61.300 -0.090 0.000 1.357 209 I CB -0.447 37.489 38.000 -0.108 0.000 1.051 209 I HN 0.195 nan 8.210 nan 0.000 0.409 210 Y N 1.476 121.689 120.300 -0.146 0.000 2.128 210 Y HA -0.379 4.171 4.550 0.000 0.000 0.284 210 Y C 2.722 178.622 175.900 0.000 0.000 1.154 210 Y CA 2.234 60.297 58.100 -0.061 0.000 1.149 210 Y CB -0.255 38.165 38.460 -0.067 0.000 0.976 210 Y HN 0.142 nan 8.280 nan 0.000 0.505 211 Q N 0.465 120.322 119.800 0.094 0.000 2.079 211 Q HA -0.126 4.214 4.340 0.000 0.000 0.200 211 Q C 2.014 178.052 176.000 0.063 0.000 0.974 211 Q CA 2.207 58.069 55.803 0.099 0.000 0.840 211 Q CB -0.474 28.351 28.738 0.143 0.000 0.898 211 Q HN 0.681 nan 8.270 nan 0.000 0.430 212 I N -0.282 120.297 120.570 0.016 0.000 2.439 212 I HA -0.171 3.999 4.170 0.000 0.000 0.251 212 I C 2.500 178.599 176.117 -0.029 0.000 1.139 212 I CA 0.854 62.133 61.300 -0.035 0.000 1.438 212 I CB -0.269 37.549 38.000 -0.304 0.000 1.085 212 I HN 0.200 nan 8.210 nan 0.000 0.427 213 R N 1.027 121.479 120.500 -0.080 0.000 2.075 213 R HA -0.193 4.147 4.340 0.000 0.000 0.232 213 R C 1.891 178.179 176.300 -0.020 0.000 1.126 213 R CA 1.787 57.855 56.100 -0.053 0.000 0.963 213 R CB -0.136 30.089 30.300 -0.126 0.000 0.858 213 R HN 0.200 nan 8.270 nan 0.000 0.435 214 D N 0.682 121.000 120.400 -0.138 0.000 2.092 214 D HA -0.156 4.484 4.640 0.000 0.000 0.193 214 D C 1.404 177.715 176.300 0.020 0.000 0.994 214 D CA 1.490 55.424 54.000 -0.111 0.000 0.828 214 D CB -0.351 40.361 40.800 -0.147 0.000 0.963 214 D HN 0.226 nan 8.370 nan 0.000 0.450 215 D N -0.862 119.585 120.400 0.078 0.000 2.123 215 D HA -0.183 4.457 4.640 0.000 0.000 0.196 215 D C 1.876 178.250 176.300 0.124 0.000 0.992 215 D CA 0.697 54.769 54.000 0.119 0.000 0.833 215 D CB -0.501 40.410 40.800 0.185 0.000 0.954 215 D HN 0.306 nan 8.370 nan 0.000 0.455 216 Y N 1.253 121.560 120.300 0.011 0.000 2.089 216 Y HA -0.134 4.416 4.550 0.000 0.000 0.282 216 Y C 2.137 178.041 175.900 0.006 0.000 1.139 216 Y CA 1.431 59.536 58.100 0.008 0.000 1.123 216 Y CB -0.505 37.947 38.460 -0.013 0.000 0.980 216 Y HN -0.088 nan 8.280 nan 0.000 0.493 217 L N 0.661 121.894 121.223 0.016 0.000 2.275 217 L HA -0.221 4.119 4.340 0.000 0.000 0.215 217 L C 2.415 179.251 176.870 -0.056 0.000 1.119 217 L CA 1.228 56.022 54.840 -0.076 0.000 0.790 217 L CB -0.711 41.364 42.059 0.028 0.000 0.919 217 L HN 0.427 nan 8.230 nan 0.000 0.443 218 N N 0.698 119.385 118.700 -0.023 0.000 2.223 218 N HA -0.160 4.580 4.740 0.000 0.000 0.185 218 N C 1.792 177.296 175.510 -0.010 0.000 1.016 218 N CA 1.234 54.283 53.050 -0.001 0.000 0.863 218 N CB 0.197 38.685 38.487 0.002 0.000 0.983 218 N HN 0.368 nan 8.380 nan 0.000 0.429 219 L N 0.167 121.351 121.223 -0.065 0.000 2.130 219 L HA 0.014 4.354 4.340 0.000 0.000 0.200 219 L C 2.470 179.305 176.870 -0.057 0.000 1.075 219 L CA 0.501 55.308 54.840 -0.055 0.000 0.768 219 L CB -0.461 41.542 42.059 -0.094 0.000 0.933 219 L HN -0.036 nan 8.230 nan 0.000 0.451 220 K N 0.751 120.998 120.400 -0.255 0.000 2.063 220 K HA -0.193 4.127 4.320 0.000 0.000 0.208 220 K C 1.652 178.188 176.600 -0.107 0.000 1.048 220 K CA 1.610 57.724 56.287 -0.289 0.000 0.928 220 K CB -0.252 31.859 32.500 -0.648 0.000 0.713 220 K HN 0.181 nan 8.250 nan 0.000 0.442 221 D N -0.751 119.624 120.400 -0.041 0.000 2.144 221 D HA -0.156 4.484 4.640 0.000 0.000 0.199 221 D C 1.661 178.006 176.300 0.075 0.000 0.984 221 D CA 0.856 54.872 54.000 0.026 0.000 0.834 221 D CB -0.222 40.621 40.800 0.071 0.000 0.955 221 D HN 0.208 nan 8.370 nan 0.000 0.465 222 F N 1.451 121.378 119.950 -0.037 0.000 2.113 222 F HA -0.114 4.412 4.527 -0.000 0.000 0.297 222 F C 2.397 178.169 175.800 -0.045 0.000 1.103 222 F CA 1.288 59.273 58.000 -0.026 0.000 1.248 222 F CB -0.215 38.781 39.000 -0.007 0.000 0.999 222 F HN -0.149 nan 8.300 nan 0.000 0.475 223 Q N -0.010 119.812 119.800 0.036 0.000 2.234 223 Q HA -0.263 4.077 4.340 0.000 0.000 0.206 223 Q C 2.233 178.158 176.000 -0.126 0.000 0.980 223 Q CA 1.876 57.638 55.803 -0.068 0.000 0.869 223 Q CB -0.244 28.474 28.738 -0.034 0.000 0.912 223 Q HN 0.606 nan 8.270 nan 0.000 0.436 224 M N -1.106 118.431 119.600 -0.104 0.000 2.388 224 M HA 0.022 4.502 4.480 0.000 0.000 0.265 224 M C 0.289 176.517 176.300 -0.120 0.000 1.088 224 M CA 0.706 55.952 55.300 -0.089 0.000 1.134 224 M CB 0.608 33.175 32.600 -0.055 0.000 1.384 224 M HN 0.079 nan 8.290 nan 0.000 0.447 231 A N 1.255 124.056 122.820 -0.031 0.000 2.687 231 A HA -0.306 4.014 4.320 0.000 0.000 0.299 231 A C 1.355 178.830 177.584 -0.183 0.000 1.497 231 A CA 1.319 53.208 52.037 -0.248 0.000 0.751 231 A CB -2.091 16.482 19.000 -0.712 0.000 1.048 231 A HN 0.502 nan 8.150 nan 0.000 0.464 232 E N 0.349 120.509 120.200 -0.066 0.000 2.333 232 E HA -0.139 4.211 4.350 0.000 0.000 0.198 232 E C 1.193 177.759 176.600 -0.056 0.000 1.007 232 E CA 1.616 57.981 56.400 -0.059 0.000 0.845 232 E CB -0.081 29.575 29.700 -0.074 0.000 0.766 232 E HN 0.673 nan 8.360 nan 0.000 0.507 233 D N -0.241 120.128 120.400 -0.051 0.000 2.218 233 D HA -0.115 4.525 4.640 0.000 0.000 0.204 233 D C 1.740 178.018 176.300 -0.037 0.000 0.976 233 D CA 0.861 54.846 54.000 -0.024 0.000 0.853 233 D CB -0.048 40.751 40.800 -0.001 0.000 0.939 233 D HN 0.368 nan 8.370 nan 0.000 0.481 234 I N 0.497 121.021 120.570 -0.076 0.000 2.286 234 I HA -0.191 3.979 4.170 0.000 0.000 0.245 234 I C 2.140 178.220 176.117 -0.062 0.000 1.104 234 I CA 0.926 62.179 61.300 -0.079 0.000 1.397 234 I CB -0.267 37.658 38.000 -0.125 0.000 1.072 234 I HN -0.059 nan 8.210 nan 0.000 0.417 235 T N -0.081 114.433 114.554 -0.066 0.000 2.788 235 T HA -0.224 4.126 4.350 0.000 0.000 0.268 235 T C 1.792 176.475 174.700 -0.028 0.000 1.044 235 T CA 1.372 63.446 62.100 -0.043 0.000 1.139 235 T CB -0.217 68.632 68.868 -0.033 0.000 0.867 235 T HN 0.418 nan 8.240 nan 0.000 0.454 236 E N 0.504 120.690 120.200 -0.023 0.000 2.152 236 E HA -0.014 4.336 4.350 0.000 0.000 0.192 236 E C 1.558 178.152 176.600 -0.010 0.000 0.983 236 E CA 0.697 57.090 56.400 -0.012 0.000 0.818 236 E CB -0.222 29.478 29.700 -0.001 0.000 0.758 236 E HN 0.538 nan 8.360 nan 0.000 0.467 237 G N 2.005 110.798 108.800 -0.012 0.000 2.136 237 G HA2 -0.325 3.635 3.960 0.000 0.000 0.242 237 G HA3 -0.325 3.635 3.960 0.000 0.000 0.242 237 G C 0.142 175.054 174.900 0.021 0.000 0.989 237 G CA 0.451 45.546 45.100 -0.009 0.000 0.682 237 G HN 0.355 nan 8.290 nan 0.000 0.522 238 K N 0.473 120.897 120.400 0.039 0.000 2.448 238 K HA 0.269 4.589 4.320 0.000 0.000 0.278 238 K C 0.564 177.227 176.600 0.105 0.000 1.009 238 K CA -0.573 55.768 56.287 0.090 0.000 0.995 238 K CB 0.058 32.613 32.500 0.092 0.000 0.917 238 K HN 0.025 nan 8.250 nan 0.000 0.481 239 L N 5.414 126.745 121.223 0.181 0.000 2.387 239 L HA 0.055 4.395 4.340 0.000 0.000 0.267 239 L C 0.503 177.495 176.870 0.202 0.000 1.197 239 L CA 0.368 55.302 54.840 0.157 0.000 1.070 239 L CB -0.831 41.359 42.059 0.218 0.000 1.349 239 L HN 0.718 nan 8.230 nan 0.000 0.422 240 S N 0.456 116.216 115.700 0.099 0.000 2.624 240 S HA 0.156 4.626 4.470 0.000 0.000 0.263 240 S C 1.218 175.704 174.600 -0.189 0.000 1.287 240 S CA -0.458 57.799 58.200 0.094 0.000 0.990 240 S CB 0.834 64.077 63.200 0.072 0.000 0.950 240 S HN 0.383 nan 8.310 nan 0.000 0.561 241 F N 2.560 122.244 119.950 -0.443 0.000 2.065 241 F HA 0.059 4.586 4.527 0.000 0.000 0.298 241 F C -1.058 174.556 175.800 -0.310 0.000 1.112 241 F CA 1.517 59.096 58.000 -0.703 0.000 1.212 241 F CB -1.467 37.234 39.000 -0.500 0.000 0.975 241 F HN 0.469 nan 8.300 nan 0.000 0.476 242 P HA -0.179 nan 4.420 nan 0.000 0.216 242 P C 2.108 179.334 177.300 -0.123 0.000 1.153 242 P CA 1.448 64.530 63.100 -0.030 0.000 0.848 242 P CB -0.100 31.644 31.700 0.074 0.000 0.787 243 I N -0.925 119.569 120.570 -0.128 0.000 2.226 243 I HA -0.157 4.013 4.170 0.000 0.000 0.245 243 I C 2.246 178.243 176.117 -0.199 0.000 1.100 243 I CA 1.492 62.714 61.300 -0.129 0.000 1.374 243 I CB -1.257 36.691 38.000 -0.086 0.000 1.057 243 I HN -0.133 nan 8.210 nan 0.000 0.413 244 V N 0.577 120.306 119.914 -0.308 0.000 2.343 244 V HA -0.289 3.831 4.120 0.000 0.000 0.247 244 V C 2.616 178.484 176.094 -0.377 0.000 1.051 244 V CA 1.894 63.979 62.300 -0.358 0.000 1.036 244 V CB -0.959 30.578 31.823 -0.476 0.000 0.654 244 V HN 0.493 nan 8.190 nan 0.000 0.451 245 H N 0.793 119.543 119.070 -0.534 0.000 2.321 245 H HA -0.167 4.389 4.556 -0.000 0.000 0.300 245 H C 2.262 177.433 175.328 -0.263 0.000 1.087 245 H CA 2.090 57.845 56.048 -0.489 0.000 1.319 245 H CB -0.038 29.360 29.762 -0.607 0.000 1.379 245 H HN 0.377 nan 8.280 nan 0.000 0.501 246 A N 1.288 124.011 122.820 -0.161 0.000 1.908 246 A HA -0.128 4.192 4.320 0.000 0.000 0.218 246 A C 2.900 180.454 177.584 -0.050 0.000 1.181 246 A CA 1.525 53.517 52.037 -0.075 0.000 0.627 246 A CB -0.910 18.066 19.000 -0.040 0.000 0.818 246 A HN 0.446 nan 8.150 nan 0.000 0.445 247 L N -0.445 120.713 121.223 -0.108 0.000 2.109 247 L HA -0.140 4.200 4.340 0.000 0.000 0.207 247 L C 2.223 179.107 176.870 0.024 0.000 1.086 247 L CA 1.013 55.821 54.840 -0.052 0.000 0.760 247 L CB -0.473 41.505 42.059 -0.135 0.000 0.910 247 L HN 0.419 nan 8.230 nan 0.000 0.437 248 N N -0.483 118.145 118.700 -0.120 0.000 2.300 248 N HA -0.134 4.606 4.740 0.000 0.000 0.179 248 N C 1.787 177.206 175.510 -0.151 0.000 1.016 248 N CA 0.927 53.893 53.050 -0.140 0.000 0.876 248 N CB -0.024 38.340 38.487 -0.206 0.000 0.979 248 N HN 0.204 nan 8.380 nan 0.000 0.432 249 F N 2.653 122.383 119.950 -0.368 0.000 2.102 249 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 249 F C 2.632 178.340 175.800 -0.154 0.000 1.105 249 F CA 1.838 59.641 58.000 -0.329 0.000 1.239 249 F CB -0.709 38.023 39.000 -0.448 0.000 0.991 249 F HN 0.021 nan 8.300 nan 0.000 0.474 250 T N -1.575 113.008 114.554 0.049 0.000 2.833 250 T HA -0.234 4.116 4.350 0.000 0.000 0.269 250 T C 2.061 176.699 174.700 -0.104 0.000 1.054 250 T CA 1.546 63.656 62.100 0.017 0.000 1.135 250 T CB -0.603 68.377 68.868 0.188 0.000 0.869 250 T HN 0.404 nan 8.240 nan 0.000 0.466 251 K N 1.001 121.327 120.400 -0.123 0.000 2.001 251 K HA -0.118 4.202 4.320 0.000 0.000 0.208 251 K C 2.422 178.885 176.600 -0.227 0.000 1.048 251 K CA 1.726 57.859 56.287 -0.257 0.000 0.932 251 K CB -0.659 31.692 32.500 -0.249 0.000 0.715 251 K HN 0.303 nan 8.250 nan 0.000 0.437 252 T N 1.523 115.936 114.554 -0.235 0.000 2.720 252 T HA -0.078 4.272 4.350 0.000 0.000 0.268 252 T C 1.379 175.917 174.700 -0.269 0.000 1.037 252 T CA 1.266 63.222 62.100 -0.240 0.000 1.144 252 T CB 0.003 68.716 68.868 -0.259 0.000 0.864 252 T HN 0.182 nan 8.240 nan 0.000 0.444 253 K N 0.495 120.672 120.400 -0.372 0.000 2.437 253 K HA 0.249 4.569 4.320 0.000 0.000 0.198 253 K C 1.427 177.901 176.600 -0.210 0.000 1.024 253 K CA 0.323 56.405 56.287 -0.342 0.000 1.148 253 K CB 0.039 32.208 32.500 -0.552 0.000 0.860 253 K HN 0.460 nan 8.250 nan 0.000 0.515 254 G N 2.099 110.792 108.800 -0.179 0.000 2.203 254 G HA2 -0.324 3.636 3.960 0.000 0.000 0.263 254 G HA3 -0.324 3.636 3.960 0.000 0.000 0.263 254 G C 0.019 174.864 174.900 -0.091 0.000 1.012 254 G CA 0.203 45.227 45.100 -0.127 0.000 0.749 254 G HN 0.469 nan 8.290 nan 0.000 0.512 255 Q N 0.451 120.201 119.800 -0.085 0.000 3.026 255 Q HA 0.284 4.624 4.340 0.000 0.000 0.258 255 Q C 1.762 177.770 176.000 0.013 0.000 1.388 255 Q CA 0.305 56.097 55.803 -0.019 0.000 1.000 255 Q CB 0.015 28.765 28.738 0.020 0.000 1.634 255 Q HN 0.443 nan 8.270 nan 0.000 0.571 256 T N 0.724 115.272 114.554 -0.010 0.000 2.635 256 T HA -0.258 4.092 4.350 0.000 0.000 0.267 256 T C 1.623 176.356 174.700 0.056 0.000 1.040 256 T CA 1.829 63.932 62.100 0.005 0.000 1.156 256 T CB 0.039 68.897 68.868 -0.017 0.000 0.863 256 T HN 0.544 nan 8.240 nan 0.000 0.430 257 E N 0.860 121.083 120.200 0.039 0.000 2.077 257 E HA -0.177 4.173 4.350 0.000 0.000 0.193 257 E C 2.265 178.898 176.600 0.056 0.000 0.989 257 E CA 1.347 57.773 56.400 0.042 0.000 0.800 257 E CB -0.157 29.560 29.700 0.029 0.000 0.746 257 E HN 0.452 nan 8.360 nan 0.000 0.452 258 Q N -1.127 118.713 119.800 0.067 0.000 2.079 258 Q HA -0.118 4.222 4.340 0.000 0.000 0.200 258 Q C 1.983 178.026 176.000 0.072 0.000 0.974 258 Q CA 1.705 57.550 55.803 0.069 0.000 0.840 258 Q CB -0.443 28.348 28.738 0.087 0.000 0.898 258 Q HN 0.492 nan 8.270 nan 0.000 0.430 259 H N 0.669 119.739 119.070 0.001 0.000 2.289 259 H HA -0.108 4.447 4.556 -0.000 0.000 0.296 259 H C 1.409 176.729 175.328 -0.014 0.000 1.091 259 H CA 2.224 58.264 56.048 -0.014 0.000 1.274 259 H CB -0.116 29.628 29.762 -0.030 0.000 1.364 259 H HN 0.331 nan 8.280 nan 0.000 0.490 260 N N -0.784 117.982 118.700 0.109 0.000 2.223 260 N HA -0.161 4.579 4.740 0.000 0.000 0.185 260 N C 1.708 177.208 175.510 -0.017 0.000 1.016 260 N CA 0.898 53.971 53.050 0.039 0.000 0.863 260 N CB 0.002 38.529 38.487 0.066 0.000 0.983 260 N HN 0.410 nan 8.380 nan 0.000 0.429 261 E N 1.333 121.529 120.200 -0.008 0.000 2.152 261 E HA -0.009 4.341 4.350 0.000 0.000 0.192 261 E C 1.700 178.278 176.600 -0.037 0.000 0.983 261 E CA 0.670 57.063 56.400 -0.012 0.000 0.818 261 E CB -0.029 29.675 29.700 0.007 0.000 0.758 261 E HN 0.318 nan 8.360 nan 0.000 0.467 262 I N 0.183 120.714 120.570 -0.065 0.000 2.179 262 I HA -0.272 3.898 4.170 0.000 0.000 0.242 262 I C 2.203 178.253 176.117 -0.111 0.000 1.088 262 I CA 0.891 62.137 61.300 -0.090 0.000 1.357 262 I CB -0.255 37.671 38.000 -0.123 0.000 1.051 262 I HN 0.156 nan 8.210 nan 0.000 0.409 263 L N 0.119 121.250 121.223 -0.154 0.000 2.012 263 L HA -0.239 4.101 4.340 0.000 0.000 0.210 263 L C 2.793 179.622 176.870 -0.069 0.000 1.073 263 L CA 1.443 56.208 54.840 -0.125 0.000 0.748 263 L CB -0.654 41.323 42.059 -0.136 0.000 0.891 263 L HN 0.222 nan 8.230 nan 0.000 0.431 264 R N 0.541 121.011 120.500 -0.050 0.000 2.081 264 R HA -0.165 4.175 4.340 0.000 0.000 0.235 264 R C 2.304 178.585 176.300 -0.032 0.000 1.131 264 R CA 1.511 57.592 56.100 -0.032 0.000 0.960 264 R CB -0.201 30.087 30.300 -0.019 0.000 0.856 264 R HN 0.311 nan 8.270 nan 0.000 0.436 265 I N 0.688 121.237 120.570 -0.034 0.000 2.202 265 I HA -0.299 3.871 4.170 0.000 0.000 0.242 265 I C 2.201 178.296 176.117 -0.036 0.000 1.091 265 I CA 1.076 62.358 61.300 -0.030 0.000 1.368 265 I CB -0.204 37.780 38.000 -0.026 0.000 1.058 265 I HN 0.220 nan 8.210 nan 0.000 0.410 266 L N 0.244 121.440 121.223 -0.045 0.000 2.043 266 L HA -0.254 4.086 4.340 0.000 0.000 0.212 266 L C 2.420 179.266 176.870 -0.040 0.000 1.075 266 L CA 1.466 56.280 54.840 -0.043 0.000 0.752 266 L CB -0.532 41.498 42.059 -0.048 0.000 0.891 266 L HN 0.294 nan 8.230 nan 0.000 0.432 267 L N -0.702 120.495 121.223 -0.042 0.000 2.465 267 L HA -0.147 4.193 4.340 0.000 0.000 0.224 267 L C 2.237 179.084 176.870 -0.039 0.000 1.145 267 L CA 0.454 55.267 54.840 -0.044 0.000 0.834 267 L CB -0.236 41.797 42.059 -0.043 0.000 0.944 267 L HN 0.304 nan 8.230 nan 0.000 0.451 268 L N -0.662 120.542 121.223 -0.032 0.000 2.376 268 L HA -0.027 4.313 4.340 0.000 0.000 0.219 268 L C 0.645 177.499 176.870 -0.026 0.000 1.133 268 L CA 0.003 54.827 54.840 -0.026 0.000 0.816 268 L CB -0.214 41.833 42.059 -0.020 0.000 0.933 268 L HN 0.239 nan 8.230 nan 0.000 0.449 269 R N 0.518 120.999 120.500 -0.030 0.000 3.251 269 R HA -0.160 4.180 4.340 0.000 0.000 0.249 269 R C 0.241 176.528 176.300 -0.021 0.000 0.949 269 R CA 0.721 56.805 56.100 -0.028 0.000 0.645 269 R CB -2.913 27.370 30.300 -0.028 0.000 1.065 269 R HN 0.231 nan 8.270 nan 0.000 0.452 270 T N -1.310 113.230 114.554 -0.023 0.000 2.909 270 T HA 0.367 4.717 4.350 0.000 0.000 0.286 270 T C 1.012 175.702 174.700 -0.016 0.000 1.002 270 T CA -0.116 61.975 62.100 -0.016 0.000 1.074 270 T CB 1.055 69.914 68.868 -0.014 0.000 0.984 270 T HN 0.272 nan 8.240 nan 0.000 0.495 271 S N 2.589 118.288 115.700 -0.002 0.000 2.557 271 S HA 0.137 4.607 4.470 0.000 0.000 0.223 271 S C 0.325 174.936 174.600 0.019 0.000 0.969 271 S CA -0.443 57.763 58.200 0.010 0.000 0.927 271 S CB 0.017 63.233 63.200 0.026 0.000 0.806 271 S HN 0.801 nan 8.310 nan 0.000 0.489 272 D N 2.759 123.168 120.400 0.015 0.000 2.401 272 D HA -0.000 4.640 4.640 0.000 0.000 0.254 272 D C 1.193 177.527 176.300 0.057 0.000 1.192 272 D CA 0.156 54.175 54.000 0.032 0.000 0.885 272 D CB 0.878 41.693 40.800 0.025 0.000 1.147 272 D HN 0.332 nan 8.370 nan 0.000 0.478 273 K N 3.481 123.940 120.400 0.099 0.000 2.147 273 K HA -0.151 4.169 4.320 0.000 0.000 0.205 273 K C 0.718 177.449 176.600 0.218 0.000 1.049 273 K CA 1.079 57.495 56.287 0.216 0.000 0.936 273 K CB 0.208 32.841 32.500 0.222 0.000 0.722 273 K HN 0.329 nan 8.250 nan 0.000 0.446 274 D N 1.125 121.595 120.400 0.117 0.000 2.194 274 D HA -0.019 4.621 4.640 0.000 0.000 0.204 274 D C 2.108 178.461 176.300 0.088 0.000 0.964 274 D CA 0.983 55.040 54.000 0.096 0.000 0.846 274 D CB 0.040 40.873 40.800 0.055 0.000 0.962 274 D HN 0.303 nan 8.370 nan 0.000 0.490 275 I N 1.314 121.922 120.570 0.063 0.000 2.252 275 I HA -0.223 3.947 4.170 0.000 0.000 0.245 275 I C 2.371 178.513 176.117 0.041 0.000 1.102 275 I CA 1.006 62.331 61.300 0.041 0.000 1.385 275 I CB -0.099 37.913 38.000 0.019 0.000 1.064 275 I HN -0.115 nan 8.210 nan 0.000 0.414 276 K N 0.379 120.801 120.400 0.036 0.000 2.057 276 K HA -0.197 4.123 4.320 0.000 0.000 0.207 276 K C 2.094 178.754 176.600 0.099 0.000 1.049 276 K CA 1.251 57.526 56.287 -0.020 0.000 0.931 276 K CB -0.260 32.099 32.500 -0.234 0.000 0.714 276 K HN 0.141 nan 8.250 nan 0.000 0.440 277 L N 1.981 123.364 121.223 0.266 0.000 2.141 277 L HA -0.130 4.210 4.340 0.000 0.000 0.209 277 L C 2.278 179.235 176.870 0.145 0.000 1.094 277 L CA 1.662 56.674 54.840 0.286 0.000 0.763 277 L CB -0.329 41.869 42.059 0.232 0.000 0.908 277 L HN 0.035 nan 8.230 nan 0.000 0.437 278 K N -0.703 119.762 120.400 0.107 0.000 2.032 278 K HA -0.244 4.076 4.320 0.000 0.000 0.209 278 K C 2.146 178.787 176.600 0.069 0.000 1.048 278 K CA 2.035 58.372 56.287 0.082 0.000 0.927 278 K CB -0.391 32.145 32.500 0.059 0.000 0.712 278 K HN 0.308 nan 8.250 nan 0.000 0.441 279 L N 1.576 122.827 121.223 0.046 0.000 2.083 279 L HA -0.107 4.233 4.340 0.000 0.000 0.209 279 L C 1.996 178.877 176.870 0.018 0.000 1.083 279 L CA 1.498 56.350 54.840 0.020 0.000 0.752 279 L CB -0.239 41.815 42.059 -0.008 0.000 0.899 279 L HN 0.268 nan 8.230 nan 0.000 0.433 280 I N -0.723 119.867 120.570 0.033 0.000 2.226 280 I HA -0.259 3.911 4.170 0.000 0.000 0.245 280 I C 2.284 178.389 176.117 -0.020 0.000 1.100 280 I CA 0.867 62.175 61.300 0.014 0.000 1.374 280 I CB -0.400 37.643 38.000 0.072 0.000 1.057 280 I HN 0.377 nan 8.210 nan 0.000 0.413 281 Q N 0.325 120.145 119.800 0.032 0.000 2.297 281 Q HA -0.039 4.301 4.340 0.000 0.000 0.204 281 Q C 2.273 178.331 176.000 0.097 0.000 0.962 281 Q CA 1.201 57.033 55.803 0.050 0.000 0.879 281 Q CB -0.090 28.802 28.738 0.258 0.000 0.947 281 Q HN 0.583 nan 8.270 nan 0.000 0.462 282 I N 0.509 121.129 120.570 0.082 0.000 2.252 282 I HA -0.262 3.908 4.170 0.000 0.000 0.245 282 I C 2.136 178.265 176.117 0.019 0.000 1.102 282 I CA 0.898 62.247 61.300 0.081 0.000 1.385 282 I CB -0.228 37.806 38.000 0.057 0.000 1.064 282 I HN 0.138 nan 8.210 nan 0.000 0.414 283 L N 0.118 121.323 121.223 -0.029 0.000 2.083 283 L HA -0.205 4.135 4.340 0.000 0.000 0.209 283 L C 2.549 179.342 176.870 -0.130 0.000 1.083 283 L CA 1.275 56.075 54.840 -0.066 0.000 0.752 283 L CB -0.650 41.375 42.059 -0.058 0.000 0.899 283 L HN 0.255 nan 8.230 nan 0.000 0.433 284 E N 0.600 120.666 120.200 -0.224 0.000 2.046 284 E HA -0.161 4.189 4.350 0.000 0.000 0.190 284 E C 1.874 178.203 176.600 -0.452 0.000 0.982 284 E CA 1.755 57.888 56.400 -0.445 0.000 0.800 284 E CB -0.131 29.078 29.700 -0.817 0.000 0.756 284 E HN 0.431 nan 8.360 nan 0.000 0.449 285 F N -0.948 119.001 119.950 -0.001 0.000 2.559 285 F HA 0.230 4.757 4.527 -0.000 0.000 0.286 285 F C 1.946 177.752 175.800 0.010 0.000 1.108 285 F CA 0.476 58.479 58.000 0.005 0.000 1.436 285 F CB 0.137 39.145 39.000 0.013 0.000 1.130 285 F HN 0.055 nan 8.300 nan 0.000 0.584 286 D N -0.113 120.395 120.400 0.180 0.000 2.197 286 D HA -0.112 4.528 4.640 0.000 0.000 0.212 286 D C 2.109 178.465 176.300 0.093 0.000 0.963 286 D CA 1.763 55.852 54.000 0.147 0.000 0.864 286 D CB 0.095 40.981 40.800 0.143 0.000 1.009 286 D HN 0.159 nan 8.370 nan 0.000 0.479 287 T N -3.477 111.042 114.554 -0.058 0.000 3.014 287 T HA 0.101 4.451 4.350 0.000 0.000 0.250 287 T C 0.662 175.004 174.700 -0.597 0.000 1.060 287 T CA 0.023 61.858 62.100 -0.442 0.000 1.040 287 T CB 0.025 68.748 68.868 -0.241 0.000 0.971 287 T HN 0.064 nan 8.240 nan 0.000 0.497 288 N N 0.921 119.461 118.700 -0.266 0.000 2.741 288 N HA -0.155 4.585 4.740 0.000 0.000 0.250 288 N C 0.823 176.194 175.510 -0.231 0.000 1.115 288 N CA 0.907 53.834 53.050 -0.204 0.000 0.724 288 N CB -1.824 36.564 38.487 -0.165 0.000 1.090 288 N HN 0.470 nan 8.380 nan 0.000 0.558 289 S N 0.032 115.606 115.700 -0.210 0.000 2.423 289 S HA 0.047 4.517 4.470 0.000 0.000 0.231 289 S C 2.043 176.611 174.600 -0.053 0.000 1.014 289 S CA 0.591 58.674 58.200 -0.195 0.000 0.965 289 S CB 0.197 63.385 63.200 -0.019 0.000 0.785 289 S HN 0.390 nan 8.310 nan 0.000 0.495 290 L N 0.775 121.992 121.223 -0.011 0.000 2.109 290 L HA -0.030 4.310 4.340 0.000 0.000 0.207 290 L C 2.742 179.710 176.870 0.164 0.000 1.086 290 L CA 1.090 56.008 54.840 0.129 0.000 0.760 290 L CB -0.625 41.458 42.059 0.039 0.000 0.910 290 L HN 0.315 nan 8.230 nan 0.000 0.437 291 A N -0.659 122.185 122.820 0.041 0.000 1.897 291 A HA -0.255 4.065 4.320 0.000 0.000 0.215 291 A C 2.188 179.770 177.584 -0.003 0.000 1.181 291 A CA 1.150 53.198 52.037 0.018 0.000 0.620 291 A CB -0.795 18.204 19.000 -0.002 0.000 0.821 291 A HN 0.449 nan 8.150 nan 0.000 0.443 292 Y N 1.259 121.464 120.300 -0.159 0.000 2.145 292 Y HA -0.209 4.341 4.550 0.000 0.000 0.286 292 Y C 2.586 178.462 175.900 -0.040 0.000 1.145 292 Y CA 2.452 60.445 58.100 -0.178 0.000 1.148 292 Y CB -0.562 37.566 38.460 -0.553 0.000 0.981 292 Y HN 0.296 nan 8.280 nan 0.000 0.507 293 T N 0.389 115.004 114.554 0.101 0.000 2.777 293 T HA -0.195 4.155 4.350 0.000 0.000 0.266 293 T C 1.821 176.377 174.700 -0.240 0.000 1.040 293 T CA 1.720 63.868 62.100 0.080 0.000 1.141 293 T CB -0.276 68.750 68.868 0.264 0.000 0.868 293 T HN 0.281 nan 8.240 nan 0.000 0.444 294 K N 1.278 121.468 120.400 -0.351 0.000 2.097 294 K HA -0.097 4.223 4.320 0.000 0.000 0.206 294 K C 2.290 178.711 176.600 -0.299 0.000 1.049 294 K CA 1.282 57.252 56.287 -0.528 0.000 0.933 294 K CB -0.162 32.136 32.500 -0.337 0.000 0.717 294 K HN 0.301 nan 8.250 nan 0.000 0.442 295 N N -0.436 118.136 118.700 -0.215 0.000 2.106 295 N HA -0.178 4.562 4.740 0.000 0.000 0.188 295 N C 1.848 177.222 175.510 -0.226 0.000 1.029 295 N CA 1.076 54.009 53.050 -0.196 0.000 0.848 295 N CB -0.128 38.252 38.487 -0.178 0.000 1.007 295 N HN 0.158 nan 8.380 nan 0.000 0.423 296 F N 2.102 121.800 119.950 -0.421 0.000 2.091 296 F HA -0.156 4.371 4.527 0.000 0.000 0.299 296 F C 2.225 177.823 175.800 -0.338 0.000 1.103 296 F CA 1.412 59.169 58.000 -0.406 0.000 1.228 296 F CB -0.269 38.445 39.000 -0.477 0.000 0.984 296 F HN 0.032 nan 8.300 nan 0.000 0.477 297 I N 0.062 120.544 120.570 -0.147 0.000 2.226 297 I HA -0.364 3.806 4.170 0.000 0.000 0.245 297 I C 1.993 177.986 176.117 -0.206 0.000 1.100 297 I CA 1.909 63.094 61.300 -0.192 0.000 1.374 297 I CB -0.715 37.133 38.000 -0.253 0.000 1.057 297 I HN 0.247 nan 8.210 nan 0.000 0.413 298 N N 0.192 118.767 118.700 -0.208 0.000 2.106 298 N HA -0.209 4.531 4.740 0.000 0.000 0.188 298 N C 1.865 177.265 175.510 -0.183 0.000 1.029 298 N CA 0.933 53.881 53.050 -0.170 0.000 0.848 298 N CB -0.065 38.333 38.487 -0.148 0.000 1.007 298 N HN 0.396 nan 8.380 nan 0.000 0.423 299 Q N 0.564 120.218 119.800 -0.243 0.000 2.135 299 Q HA -0.110 4.230 4.340 0.000 0.000 0.204 299 Q C 2.051 177.893 176.000 -0.264 0.000 0.981 299 Q CA 0.945 56.592 55.803 -0.261 0.000 0.856 299 Q CB -0.046 28.479 28.738 -0.355 0.000 0.902 299 Q HN 0.451 nan 8.270 nan 0.000 0.425 300 L N -0.445 120.593 121.223 -0.309 0.000 2.072 300 L HA -0.140 4.200 4.340 0.000 0.000 0.205 300 L C 2.303 179.079 176.870 -0.155 0.000 1.079 300 L CA 0.625 55.317 54.840 -0.247 0.000 0.752 300 L CB -0.383 41.531 42.059 -0.241 0.000 0.906 300 L HN 0.082 nan 8.230 nan 0.000 0.436 301 V N 0.269 120.101 119.914 -0.137 0.000 2.407 301 V HA -0.269 3.852 4.120 0.000 0.000 0.248 301 V C 2.239 178.292 176.094 -0.067 0.000 1.055 301 V CA 1.985 64.232 62.300 -0.088 0.000 1.049 301 V CB -0.720 31.056 31.823 -0.078 0.000 0.662 301 V HN 0.492 nan 8.190 nan 0.000 0.455 302 N N 0.179 118.827 118.700 -0.086 0.000 2.084 302 N HA -0.174 4.566 4.740 0.000 0.000 0.190 302 N C 1.820 177.298 175.510 -0.053 0.000 1.030 302 N CA 1.905 54.915 53.050 -0.066 0.000 0.849 302 N CB -0.240 38.198 38.487 -0.082 0.000 1.012 302 N HN 0.396 nan 8.380 nan 0.000 0.423 303 M N -0.286 119.270 119.600 -0.073 0.000 2.080 303 M HA -0.140 4.340 4.480 0.000 0.000 0.260 303 M C 2.164 178.459 176.300 -0.009 0.000 1.068 303 M CA 1.307 56.576 55.300 -0.051 0.000 1.109 303 M CB -0.319 32.234 32.600 -0.078 0.000 1.342 303 M HN 0.237 nan 8.290 nan 0.000 0.405 304 I N -0.125 120.441 120.570 -0.006 0.000 2.315 304 I HA -0.212 3.958 4.170 0.000 0.000 0.248 304 I C 1.173 177.350 176.117 0.100 0.000 1.117 304 I CA 0.983 62.322 61.300 0.065 0.000 1.404 304 I CB 0.091 38.105 38.000 0.024 0.000 1.071 304 I HN 0.234 nan 8.210 nan 0.000 0.419 305 K N 0.000 120.429 120.400 0.048 0.000 2.780 305 K HA 0.000 4.320 4.320 0.000 0.000 0.191 305 K CA 0.000 56.312 56.287 0.041 0.000 0.838 305 K CB 0.000 32.510 32.500 0.017 0.000 1.064 305 K HN 0.000 nan 8.250 nan 0.000 0.543