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 1aij_1_R DATA FIRST_RESID 1 DATA SEQUENCE ALLSFERKYR VPGGTLVGGN LFDFWVGPFY VGFFGVATFF FAALGIILIA DATA SEQUENCE WSAVLQGTWN PQLISVYPPA LEYGLGGAPL AKGGLWQIIT ICATGAFVSW DATA SEQUENCE ALREVEICRK LGIGYHIPFA FAFAILAYLT LVLFRPVMMG AWGYAFPYGI DATA SEQUENCE WTHLDWVSNT GYTYGNFHYN PAHMIAISFF FTNALALALH GALVLSAANP DATA SEQUENCE EKGKEMRTPD HEDTFFRDLV GYSIGTLGIH RLGLLLSLSA VFFSALCMII DATA SEQUENCE TGTIWFDQWV DWWQWWVKLP WWANIPGGIN G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.548 177.584 -0.060 0.000 1.274 1 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 1 A CB 0.000 19.003 19.000 0.006 0.000 0.831 2 L N 2.166 123.331 121.223 -0.098 0.000 3.349 2 L HA 0.386 4.727 4.340 0.002 0.000 0.265 2 L C -1.361 175.394 176.870 -0.192 0.000 0.964 2 L CA -0.225 54.526 54.840 -0.148 0.000 1.103 2 L CB 1.162 43.136 42.059 -0.141 0.000 1.838 2 L HN 0.778 nan 8.230 nan 0.000 0.527 3 L N 2.991 124.041 121.223 -0.287 0.000 2.483 3 L HA 0.167 4.508 4.340 0.002 0.000 0.276 3 L C 1.495 178.101 176.870 -0.441 0.000 1.213 3 L CA 0.605 55.173 54.840 -0.453 0.000 0.843 3 L CB 1.199 42.763 42.059 -0.825 0.000 1.107 3 L HN 0.936 nan 8.230 nan 0.000 0.487 4 S N 1.603 117.091 115.700 -0.353 0.000 2.440 4 S HA -0.216 4.255 4.470 0.002 0.000 0.238 4 S C 1.132 175.691 174.600 -0.069 0.000 1.010 4 S CA 1.152 59.253 58.200 -0.166 0.000 0.972 4 S CB -0.478 62.680 63.200 -0.069 0.000 0.774 4 S HN 0.692 nan 8.310 nan 0.000 0.501 5 F N 0.923 120.890 119.950 0.030 0.000 2.695 5 F HA 0.548 5.076 4.527 0.003 0.000 0.303 5 F C 1.723 177.606 175.800 0.139 0.000 1.091 5 F CA -0.821 57.221 58.000 0.070 0.000 1.300 5 F CB -0.440 38.616 39.000 0.094 0.000 1.071 5 F HN 0.200 nan 8.300 nan 0.000 0.578 6 E N 1.402 121.622 120.200 0.034 0.000 2.152 6 E HA -0.164 4.188 4.350 0.002 0.000 0.192 6 E C 2.371 179.057 176.600 0.143 0.000 0.983 6 E CA 0.468 56.955 56.400 0.145 0.000 0.818 6 E CB -0.126 29.491 29.700 -0.139 0.000 0.758 6 E HN 0.408 nan 8.360 nan 0.000 0.467 7 R N 1.236 121.744 120.500 0.013 0.000 2.113 7 R HA -0.223 4.118 4.340 0.002 0.000 0.244 7 R C 2.365 178.643 176.300 -0.038 0.000 1.142 7 R CA 2.352 58.427 56.100 -0.041 0.000 0.953 7 R CB -0.309 29.962 30.300 -0.048 0.000 0.860 7 R HN 0.197 nan 8.270 nan 0.000 0.438 8 K N -1.151 119.204 120.400 -0.075 0.000 2.281 8 K HA -0.178 4.143 4.320 0.002 0.000 0.203 8 K C 1.291 177.752 176.600 -0.231 0.000 1.046 8 K CA 1.672 57.844 56.287 -0.191 0.000 0.938 8 K CB -0.295 32.015 32.500 -0.317 0.000 0.737 8 K HN 0.315 nan 8.250 nan 0.000 0.458 9 Y N 1.159 121.474 120.300 0.025 0.000 2.523 9 Y HA 0.167 4.719 4.550 0.002 0.000 0.279 9 Y C 0.809 176.745 175.900 0.061 0.000 1.139 9 Y CA -0.200 57.929 58.100 0.047 0.000 1.296 9 Y CB 0.342 38.841 38.460 0.065 0.000 1.045 9 Y HN -0.126 nan 8.280 nan 0.000 0.538 10 R N 1.398 121.959 120.500 0.103 0.000 4.556 10 R HA 0.188 4.530 4.340 0.002 0.000 0.197 10 R C -0.623 175.785 176.300 0.181 0.000 1.791 10 R CA -0.005 56.099 56.100 0.005 0.000 1.526 10 R CB -0.621 29.436 30.300 -0.405 0.000 1.410 10 R HN 0.051 nan 8.270 nan 0.000 0.826 11 V N 2.908 122.973 119.914 0.253 0.000 2.834 11 V HA 0.318 4.439 4.120 0.002 0.000 0.313 11 V C -1.588 174.657 176.094 0.252 0.000 1.060 11 V CA -1.944 60.475 62.300 0.198 0.000 0.989 11 V CB 2.069 33.967 31.823 0.124 0.000 1.041 11 V HN 0.337 nan 8.190 nan 0.000 0.459 12 P HA 0.414 nan 4.420 nan 0.000 0.273 12 P C -0.005 177.375 177.300 0.134 0.000 1.250 12 P CA 0.562 63.770 63.100 0.180 0.000 0.793 12 P CB 0.714 32.501 31.700 0.145 0.000 1.011 13 G N -1.284 107.588 108.800 0.119 0.000 2.662 13 G HA2 0.331 4.293 3.960 0.002 0.000 0.686 13 G HA3 0.331 4.293 3.960 0.002 0.000 0.686 13 G C 0.281 175.231 174.900 0.084 0.000 1.271 13 G CA 0.099 45.255 45.100 0.094 0.000 0.816 13 G HN 1.079 nan 8.290 nan 0.000 0.608 14 G N -1.739 107.108 108.800 0.078 0.000 2.284 14 G HA2 0.087 4.049 3.960 0.002 0.000 0.216 14 G HA3 0.087 4.049 3.960 0.002 0.000 0.216 14 G C 0.882 175.838 174.900 0.094 0.000 1.009 14 G CA 0.935 46.076 45.100 0.068 0.000 0.625 14 G HN 2.560 nan 8.290 nan 0.000 0.501 15 T N 1.661 116.292 114.554 0.128 0.000 2.793 15 T HA 0.487 4.838 4.350 0.002 0.000 0.289 15 T C 1.792 176.581 174.700 0.148 0.000 0.956 15 T CA 0.320 62.523 62.100 0.173 0.000 1.177 15 T CB 1.480 70.454 68.868 0.176 0.000 0.897 15 T HN 0.288 nan 8.240 nan 0.000 0.533 16 L N 2.737 124.079 121.223 0.198 0.000 2.093 16 L HA 0.053 4.394 4.340 0.002 0.000 0.208 16 L C 0.628 177.591 176.870 0.155 0.000 1.085 16 L CA 0.782 55.737 54.840 0.192 0.000 0.755 16 L CB 0.004 42.234 42.059 0.284 0.000 0.904 16 L HN 0.508 nan 8.230 nan 0.000 0.435 17 V N -1.644 118.345 119.914 0.125 0.000 2.841 17 V HA 0.625 4.746 4.120 0.002 0.000 0.310 17 V C 0.608 176.652 176.094 -0.082 0.000 1.090 17 V CA -0.149 62.098 62.300 -0.088 0.000 0.930 17 V CB 1.488 33.064 31.823 -0.412 0.000 1.014 17 V HN 0.276 nan 8.190 nan 0.000 0.425 18 G N 2.170 110.901 108.800 -0.116 0.000 2.175 18 G HA2 0.088 4.049 3.960 0.002 0.000 0.244 18 G HA3 0.088 4.049 3.960 0.002 0.000 0.244 18 G C 1.149 176.044 174.900 -0.009 0.000 0.982 18 G CA 0.589 45.671 45.100 -0.029 0.000 0.641 18 G HN 2.410 nan 8.290 nan 0.000 0.527 19 G N 1.176 109.983 108.800 0.012 0.000 2.596 19 G HA2 -0.225 3.736 3.960 0.002 0.000 0.295 19 G HA3 -0.225 3.736 3.960 0.002 0.000 0.295 19 G C 0.842 175.767 174.900 0.042 0.000 1.240 19 G CA 1.145 46.257 45.100 0.020 0.000 0.985 19 G HN 1.906 nan 8.290 nan 0.000 0.555 20 N N 1.244 119.960 118.700 0.026 0.000 2.383 20 N HA 0.125 4.867 4.740 0.002 0.000 0.192 20 N C 2.184 177.709 175.510 0.025 0.000 1.141 20 N CA 0.941 54.022 53.050 0.053 0.000 0.851 20 N CB 0.282 38.803 38.487 0.057 0.000 0.976 20 N HN 0.647 nan 8.380 nan 0.000 0.465 21 L N -0.442 120.735 121.223 -0.077 0.000 1.989 21 L HA -0.092 4.249 4.340 0.002 0.000 0.211 21 L C 0.773 177.505 176.870 -0.231 0.000 1.071 21 L CA 1.615 56.289 54.840 -0.276 0.000 0.749 21 L CB -0.144 41.588 42.059 -0.544 0.000 0.890 21 L HN 0.006 nan 8.230 nan 0.000 0.431 22 F N -1.352 118.644 119.950 0.078 0.000 2.639 22 F HA 0.137 4.665 4.527 0.002 0.000 0.302 22 F C 0.488 176.040 175.800 -0.413 0.000 1.097 22 F CA -0.677 57.270 58.000 -0.089 0.000 1.294 22 F CB -0.209 38.690 39.000 -0.169 0.000 1.027 22 F HN 0.014 nan 8.300 nan 0.000 0.550 23 D N 1.692 122.124 120.400 0.054 0.000 2.551 23 D HA 0.253 4.895 4.640 0.002 0.000 0.223 23 D C -0.451 175.895 176.300 0.076 0.000 1.144 23 D CA 0.250 54.254 54.000 0.007 0.000 1.025 23 D CB -0.437 40.453 40.800 0.150 0.000 1.085 23 D HN 0.140 nan 8.370 nan 0.000 0.506 24 F N -0.708 119.079 119.950 -0.272 0.000 2.831 24 F HA 0.652 5.180 4.527 0.002 0.000 0.318 24 F C -1.280 174.363 175.800 -0.262 0.000 1.174 24 F CA -1.524 56.434 58.000 -0.070 0.000 0.918 24 F CB 0.919 39.964 39.000 0.075 0.000 1.364 24 F HN -0.115 nan 8.300 nan 0.000 0.475 25 W N 0.267 121.729 121.300 0.270 0.000 2.820 25 W HA 0.741 5.402 4.660 0.002 0.000 0.350 25 W C -1.484 175.193 176.519 0.263 0.000 1.116 25 W CA -1.229 56.232 57.345 0.193 0.000 1.146 25 W CB 2.183 31.775 29.460 0.219 0.000 1.433 25 W HN 0.323 nan 8.180 nan 0.000 0.561 26 V N 2.032 122.216 119.914 0.451 0.000 2.385 26 V HA 0.440 4.561 4.120 0.002 0.000 0.277 26 V C 0.679 177.001 176.094 0.380 0.000 1.012 26 V CA 0.386 62.889 62.300 0.338 0.000 0.832 26 V CB 0.569 32.520 31.823 0.213 0.000 1.028 26 V HN 0.987 nan 8.190 nan 0.000 0.436 27 G N 7.574 116.554 108.800 0.300 0.000 2.602 27 G HA2 -0.255 3.706 3.960 0.002 0.000 0.310 27 G HA3 -0.255 3.706 3.960 0.002 0.000 0.310 27 G C -1.174 173.870 174.900 0.239 0.000 1.183 27 G CA 0.742 45.987 45.100 0.242 0.000 0.979 27 G HN 0.579 nan 8.290 nan 0.000 0.545 28 P HA 0.249 nan 4.420 nan 0.000 0.219 28 P C 0.676 178.111 177.300 0.225 0.000 1.154 28 P CA 0.643 63.796 63.100 0.088 0.000 0.826 28 P CB 0.007 31.623 31.700 -0.140 0.000 0.795 29 F N -0.613 119.495 119.950 0.263 0.000 2.495 29 F HA 0.166 4.694 4.527 0.001 0.000 0.365 29 F C 0.899 176.835 175.800 0.227 0.000 1.090 29 F CA -0.530 57.602 58.000 0.222 0.000 1.235 29 F CB -0.409 38.671 39.000 0.133 0.000 1.119 29 F HN -0.070 nan 8.300 nan 0.000 0.562 30 Y N 3.392 123.751 120.300 0.099 0.000 2.304 30 Y HA 0.403 4.955 4.550 0.002 0.000 0.328 30 Y C 0.273 175.994 175.900 -0.299 0.000 1.123 30 Y CA -0.607 57.253 58.100 -0.399 0.000 1.218 30 Y CB 0.812 38.990 38.460 -0.470 0.000 1.207 30 Y HN 0.449 nan 8.280 nan 0.000 0.495 31 V N 4.596 123.801 119.914 -1.181 0.000 2.450 31 V HA 0.382 4.503 4.120 0.002 0.000 0.222 31 V C 1.036 176.530 176.094 -1.000 0.000 1.102 31 V CA 0.787 62.528 62.300 -0.931 0.000 1.102 31 V CB -1.281 29.891 31.823 -1.086 0.000 0.715 31 V HN 1.252 nan 8.190 nan 0.000 0.491 32 G N -0.826 107.333 108.800 -1.068 0.000 2.814 32 G HA2 -0.270 3.691 3.960 0.002 0.000 0.677 32 G HA3 -0.270 3.691 3.960 0.002 0.000 0.677 32 G C -0.033 174.660 174.900 -0.346 0.000 1.429 32 G CA 0.236 45.055 45.100 -0.468 0.000 0.868 32 G HN 0.499 nan 8.290 nan 0.000 0.553 33 F N 0.432 120.152 119.950 -0.384 0.000 2.126 33 F HA 0.116 4.645 4.527 0.002 0.000 0.299 33 F C 2.327 177.695 175.800 -0.720 0.000 1.096 33 F CA 2.363 59.906 58.000 -0.761 0.000 1.255 33 F CB -0.281 38.298 39.000 -0.702 0.000 0.997 33 F HN 0.329 nan 8.300 nan 0.000 0.479 34 F N 0.200 119.993 119.950 -0.262 0.000 2.558 34 F HA 0.155 4.683 4.527 0.002 0.000 0.298 34 F C 2.561 178.234 175.800 -0.212 0.000 1.119 34 F CA 0.821 58.663 58.000 -0.265 0.000 1.451 34 F CB -1.270 37.711 39.000 -0.032 0.000 1.091 34 F HN 0.028 nan 8.300 nan 0.000 0.563 35 G N 0.390 109.106 108.800 -0.139 0.000 2.402 35 G HA2 -0.190 3.771 3.960 0.002 0.000 0.216 35 G HA3 -0.190 3.771 3.960 0.002 0.000 0.216 35 G C 1.800 176.612 174.900 -0.147 0.000 1.162 35 G CA 1.334 46.357 45.100 -0.129 0.000 0.777 35 G HN 0.337 nan 8.290 nan 0.000 0.539 36 V N -1.190 118.492 119.914 -0.387 0.000 2.548 36 V HA 0.247 4.368 4.120 0.002 0.000 0.249 36 V C 2.879 178.822 176.094 -0.252 0.000 1.055 36 V CA 1.610 63.702 62.300 -0.348 0.000 1.065 36 V CB -0.753 30.719 31.823 -0.585 0.000 0.681 36 V HN 0.371 nan 8.190 nan 0.000 0.462 37 A N 0.930 123.490 122.820 -0.433 0.000 1.877 37 A HA -0.142 4.179 4.320 0.002 0.000 0.216 37 A C 2.358 180.049 177.584 0.178 0.000 1.186 37 A CA 2.611 54.490 52.037 -0.263 0.000 0.620 37 A CB -1.369 17.422 19.000 -0.348 0.000 0.822 37 A HN 0.533 nan 8.150 nan 0.000 0.443 38 T N -0.833 113.867 114.554 0.244 0.000 2.652 38 T HA -0.174 4.177 4.350 0.002 0.000 0.267 38 T C 1.608 176.463 174.700 0.258 0.000 1.039 38 T CA 1.714 64.017 62.100 0.340 0.000 1.153 38 T CB -0.452 68.659 68.868 0.405 0.000 0.863 38 T HN 0.427 nan 8.240 nan 0.000 0.428 39 F N 0.838 120.826 119.950 0.064 0.000 2.091 39 F HA -0.134 4.394 4.527 0.002 0.000 0.299 39 F C 1.908 177.710 175.800 0.005 0.000 1.103 39 F CA 1.386 59.395 58.000 0.015 0.000 1.228 39 F CB -0.436 38.544 39.000 -0.033 0.000 0.984 39 F HN 0.172 nan 8.300 nan 0.000 0.477 40 F N -0.155 119.820 119.950 0.041 0.000 2.051 40 F HA -0.224 4.305 4.527 0.002 0.000 0.296 40 F C 2.024 177.717 175.800 -0.178 0.000 1.122 40 F CA 1.772 59.690 58.000 -0.137 0.000 1.201 40 F CB -1.081 37.709 39.000 -0.351 0.000 0.978 40 F HN -0.073 nan 8.300 nan 0.000 0.472 41 F N 0.801 120.686 119.950 -0.109 0.000 2.161 41 F HA -0.126 4.403 4.527 0.002 0.000 0.300 41 F C 2.587 178.192 175.800 -0.324 0.000 1.089 41 F CA 1.299 59.137 58.000 -0.269 0.000 1.282 41 F CB -1.545 37.400 39.000 -0.092 0.000 1.010 41 F HN 0.127 nan 8.300 nan 0.000 0.485 42 A N 0.027 122.808 122.820 -0.065 0.000 1.845 42 A HA -0.054 4.267 4.320 0.002 0.000 0.215 42 A C 2.464 179.892 177.584 -0.260 0.000 1.195 42 A CA 1.927 53.856 52.037 -0.180 0.000 0.616 42 A CB -1.417 17.471 19.000 -0.187 0.000 0.832 42 A HN 0.294 nan 8.150 nan 0.000 0.443 43 A N -0.605 122.011 122.820 -0.341 0.000 1.883 43 A HA -0.093 4.229 4.320 0.002 0.000 0.217 43 A C 2.176 179.588 177.584 -0.285 0.000 1.186 43 A CA 1.897 53.734 52.037 -0.334 0.000 0.624 43 A CB -0.734 18.057 19.000 -0.349 0.000 0.822 43 A HN 0.719 nan 8.150 nan 0.000 0.444 44 L N 0.096 121.085 121.223 -0.389 0.000 2.017 44 L HA -0.046 4.296 4.340 0.002 0.000 0.208 44 L C 2.433 179.162 176.870 -0.235 0.000 1.073 44 L CA 2.428 57.043 54.840 -0.375 0.000 0.745 44 L CB -1.108 40.574 42.059 -0.629 0.000 0.894 44 L HN 0.312 nan 8.230 nan 0.000 0.432 45 G N -0.426 108.240 108.800 -0.223 0.000 2.418 45 G HA2 -0.244 3.717 3.960 0.002 0.000 0.217 45 G HA3 -0.244 3.717 3.960 0.002 0.000 0.217 45 G C 1.639 176.457 174.900 -0.136 0.000 1.158 45 G CA 1.166 46.158 45.100 -0.181 0.000 0.771 45 G HN 0.482 nan 8.290 nan 0.000 0.545 46 I N 0.307 120.791 120.570 -0.143 0.000 2.315 46 I HA -0.081 4.090 4.170 0.002 0.000 0.248 46 I C 2.625 178.721 176.117 -0.034 0.000 1.117 46 I CA 0.592 61.837 61.300 -0.093 0.000 1.404 46 I CB -0.151 37.777 38.000 -0.121 0.000 1.071 46 I HN 0.147 nan 8.210 nan 0.000 0.419 47 I N 0.595 121.132 120.570 -0.055 0.000 2.179 47 I HA -0.313 3.859 4.170 0.002 0.000 0.242 47 I C 2.424 178.578 176.117 0.062 0.000 1.088 47 I CA 1.561 62.855 61.300 -0.010 0.000 1.357 47 I CB -0.244 37.713 38.000 -0.073 0.000 1.051 47 I HN 0.187 nan 8.210 nan 0.000 0.409 48 L N 0.161 121.409 121.223 0.041 0.000 2.083 48 L HA -0.213 4.128 4.340 0.002 0.000 0.209 48 L C 2.469 179.414 176.870 0.126 0.000 1.083 48 L CA 1.358 56.277 54.840 0.132 0.000 0.752 48 L CB -0.477 41.619 42.059 0.061 0.000 0.899 48 L HN 0.239 nan 8.230 nan 0.000 0.433 49 I N -0.009 120.594 120.570 0.056 0.000 2.252 49 I HA -0.254 3.917 4.170 0.002 0.000 0.245 49 I C 2.802 178.953 176.117 0.055 0.000 1.102 49 I CA 1.134 62.458 61.300 0.039 0.000 1.385 49 I CB -0.438 37.568 38.000 0.011 0.000 1.064 49 I HN 0.180 nan 8.210 nan 0.000 0.414 50 A N -0.032 122.866 122.820 0.130 0.000 1.933 50 A HA -0.256 4.066 4.320 0.002 0.000 0.218 50 A C 2.114 179.829 177.584 0.218 0.000 1.175 50 A CA 1.314 53.492 52.037 0.235 0.000 0.628 50 A CB -1.007 18.213 19.000 0.366 0.000 0.814 50 A HN 0.655 nan 8.150 nan 0.000 0.444 51 W N 1.407 122.720 121.300 0.021 0.000 2.418 51 W HA -0.071 4.590 4.660 0.002 0.000 0.292 51 W C 2.318 178.796 176.519 -0.069 0.000 1.213 51 W CA 1.122 58.467 57.345 -0.001 0.000 1.283 51 W CB -0.629 28.831 29.460 0.001 0.000 1.119 51 W HN 0.319 nan 8.180 nan 0.000 0.542 52 S N 0.505 116.162 115.700 -0.071 0.000 2.368 52 S HA -0.176 4.296 4.470 0.002 0.000 0.225 52 S C 2.097 176.547 174.600 -0.251 0.000 1.030 52 S CA 1.596 59.672 58.200 -0.208 0.000 0.999 52 S CB -1.014 62.123 63.200 -0.106 0.000 0.844 52 S HN 0.315 nan 8.310 nan 0.000 0.459 53 A N 1.342 123.973 122.820 -0.314 0.000 1.908 53 A HA -0.076 4.246 4.320 0.002 0.000 0.218 53 A C 2.351 179.545 177.584 -0.649 0.000 1.181 53 A CA 1.620 53.308 52.037 -0.581 0.000 0.627 53 A CB -1.033 17.372 19.000 -0.990 0.000 0.818 53 A HN 0.330 nan 8.150 nan 0.000 0.445 54 V N 0.097 119.733 119.914 -0.464 0.000 2.233 54 V HA -0.299 3.822 4.120 0.002 0.000 0.247 54 V C 2.550 178.552 176.094 -0.155 0.000 1.050 54 V CA 2.222 64.429 62.300 -0.155 0.000 1.010 54 V CB -0.779 31.150 31.823 0.176 0.000 0.637 54 V HN 0.600 nan 8.190 nan 0.000 0.444 55 L N -0.587 120.500 121.223 -0.227 0.000 2.265 55 L HA -0.207 4.135 4.340 0.002 0.000 0.215 55 L C 2.516 179.282 176.870 -0.175 0.000 1.117 55 L CA 1.431 56.135 54.840 -0.226 0.000 0.782 55 L CB -0.430 41.407 42.059 -0.369 0.000 0.914 55 L HN 0.439 nan 8.230 nan 0.000 0.441 56 Q N -0.023 119.664 119.800 -0.190 0.000 2.354 56 Q HA 0.010 4.351 4.340 0.002 0.000 0.203 56 Q C 1.096 177.020 176.000 -0.127 0.000 0.933 56 Q CA 0.647 56.366 55.803 -0.140 0.000 0.901 56 Q CB 0.477 29.133 28.738 -0.137 0.000 1.007 56 Q HN 0.507 nan 8.270 nan 0.000 0.495 57 G N 1.115 109.816 108.800 -0.164 0.000 2.204 57 G HA2 -0.214 3.748 3.960 0.002 0.000 0.244 57 G HA3 -0.214 3.748 3.960 0.002 0.000 0.244 57 G C -0.133 174.690 174.900 -0.129 0.000 1.062 57 G CA 0.617 45.650 45.100 -0.113 0.000 0.798 57 G HN 0.366 nan 8.290 nan 0.000 0.496 58 T N -2.375 112.009 114.554 -0.283 0.000 2.853 58 T HA 0.571 4.922 4.350 0.002 0.000 0.311 58 T C -0.596 173.815 174.700 -0.481 0.000 1.307 58 T CA -0.172 61.803 62.100 -0.209 0.000 1.019 58 T CB 0.998 69.813 68.868 -0.088 0.000 1.264 58 T HN 0.395 nan 8.240 nan 0.000 0.497 59 W N 1.463 122.789 121.300 0.043 0.000 2.324 59 W HA 0.403 5.065 4.660 0.004 0.000 0.316 59 W C 0.669 177.216 176.519 0.046 0.000 0.927 59 W CA -0.586 56.784 57.345 0.042 0.000 1.438 59 W CB 0.595 30.077 29.460 0.036 0.000 1.085 59 W HN 0.472 nan 8.180 nan 0.000 0.532 60 N N 2.274 121.089 118.700 0.192 0.000 2.475 60 N HA 0.059 4.801 4.740 0.002 0.000 0.267 60 N C -1.590 174.004 175.510 0.140 0.000 1.169 60 N CA -1.269 51.876 53.050 0.157 0.000 0.947 60 N CB 1.645 40.205 38.487 0.122 0.000 1.061 60 N HN -0.161 nan 8.380 nan 0.000 0.466 61 P HA -0.176 nan 4.420 nan 0.000 0.217 61 P C 0.995 178.383 177.300 0.145 0.000 1.151 61 P CA 1.337 64.513 63.100 0.126 0.000 0.849 61 P CB 0.340 32.106 31.700 0.112 0.000 0.787 62 Q N -0.957 118.960 119.800 0.195 0.000 2.167 62 Q HA -0.053 4.288 4.340 0.002 0.000 0.202 62 Q C 2.135 178.301 176.000 0.277 0.000 0.970 62 Q CA 1.224 57.218 55.803 0.317 0.000 0.855 62 Q CB -0.807 28.125 28.738 0.324 0.000 0.911 62 Q HN 0.391 nan 8.270 nan 0.000 0.438 63 L N 0.059 121.383 121.223 0.168 0.000 2.477 63 L HA 0.172 4.513 4.340 0.002 0.000 0.220 63 L C 0.888 177.809 176.870 0.085 0.000 1.106 63 L CA -0.192 54.722 54.840 0.123 0.000 0.851 63 L CB 0.121 42.229 42.059 0.082 0.000 0.994 63 L HN 0.041 nan 8.230 nan 0.000 0.462 64 I N -0.186 120.419 120.570 0.059 0.000 2.588 64 I HA 0.021 4.193 4.170 0.002 0.000 0.283 64 I C 0.435 176.566 176.117 0.023 0.000 1.119 64 I CA 0.554 61.858 61.300 0.008 0.000 1.419 64 I CB 0.889 38.881 38.000 -0.014 0.000 1.394 64 I HN -0.038 nan 8.210 nan 0.000 0.562 65 S N 5.228 120.927 115.700 -0.000 0.000 2.689 65 S HA 0.413 4.885 4.470 0.002 0.000 0.274 65 S C -0.927 173.609 174.600 -0.105 0.000 1.176 65 S CA -0.613 57.534 58.200 -0.088 0.000 1.014 65 S CB 1.146 64.269 63.200 -0.128 0.000 1.071 65 S HN 0.279 nan 8.310 nan 0.000 0.478 66 V N 6.379 126.229 119.914 -0.108 0.000 2.364 66 V HA 0.452 4.573 4.120 0.002 0.000 0.272 66 V C -0.849 175.151 176.094 -0.157 0.000 1.036 66 V CA -0.365 61.922 62.300 -0.022 0.000 0.880 66 V CB 0.047 31.931 31.823 0.101 0.000 0.991 66 V HN 0.824 nan 8.190 nan 0.000 0.460 67 Y N 5.498 125.725 120.300 -0.122 0.000 2.419 67 Y HA 0.472 5.023 4.550 0.002 0.000 0.328 67 Y C -1.839 173.729 175.900 -0.553 0.000 1.162 67 Y CA -2.474 55.450 58.100 -0.294 0.000 1.174 67 Y CB 1.103 39.450 38.460 -0.187 0.000 1.228 67 Y HN 0.463 nan 8.280 nan 0.000 0.473 68 P HA -0.003 nan 4.420 nan 0.000 0.271 68 P C -2.586 174.471 177.300 -0.406 0.000 1.233 68 P CA -0.810 61.649 63.100 -1.068 0.000 0.795 68 P CB -0.144 30.855 31.700 -1.169 0.000 0.936 69 P HA 0.022 nan 4.420 nan 0.000 0.262 69 P C -0.456 176.882 177.300 0.062 0.000 1.182 69 P CA 0.605 63.655 63.100 -0.082 0.000 0.761 69 P CB 0.051 31.725 31.700 -0.044 0.000 0.795 70 A N 3.750 126.688 122.820 0.197 0.000 2.483 70 A HA 0.028 4.349 4.320 0.002 0.000 0.238 70 A C 1.578 179.197 177.584 0.059 0.000 1.070 70 A CA -0.140 51.940 52.037 0.072 0.000 0.770 70 A CB -0.519 18.503 19.000 0.035 0.000 1.008 70 A HN 0.666 nan 8.150 nan 0.000 0.497 71 L N 0.593 121.766 121.223 -0.084 0.000 2.197 71 L HA -0.256 4.086 4.340 0.002 0.000 0.215 71 L C 2.003 178.826 176.870 -0.078 0.000 1.095 71 L CA 1.746 56.511 54.840 -0.125 0.000 0.764 71 L CB -0.606 41.336 42.059 -0.196 0.000 0.897 71 L HN 0.789 nan 8.230 nan 0.000 0.436 72 E N -0.961 119.155 120.200 -0.142 0.000 2.338 72 E HA -0.176 4.175 4.350 0.002 0.000 0.197 72 E C 1.680 178.130 176.600 -0.249 0.000 1.007 72 E CA 0.935 57.201 56.400 -0.223 0.000 0.849 72 E CB -0.211 29.287 29.700 -0.336 0.000 0.774 72 E HN 0.500 nan 8.360 nan 0.000 0.506 73 Y N -0.154 120.151 120.300 0.008 0.000 2.544 73 Y HA 0.118 4.670 4.550 0.002 0.000 0.286 73 Y C 1.854 177.799 175.900 0.075 0.000 1.141 73 Y CA 0.594 58.724 58.100 0.050 0.000 1.299 73 Y CB -0.309 38.198 38.460 0.079 0.000 1.030 73 Y HN 0.107 nan 8.280 nan 0.000 0.543 74 G N 0.760 109.654 108.800 0.157 0.000 2.591 74 G HA2 -0.353 3.608 3.960 0.002 0.000 0.298 74 G HA3 -0.353 3.608 3.960 0.002 0.000 0.298 74 G C 0.590 175.537 174.900 0.079 0.000 1.195 74 G CA 0.558 45.710 45.100 0.086 0.000 0.989 74 G HN 0.255 nan 8.290 nan 0.000 0.551 75 L N 2.601 123.853 121.223 0.049 0.000 2.769 75 L HA 0.461 4.803 4.340 0.002 0.000 0.240 75 L C 1.842 178.963 176.870 0.419 0.000 1.163 75 L CA 0.223 55.070 54.840 0.011 0.000 0.962 75 L CB -0.192 41.788 42.059 -0.132 0.000 1.258 75 L HN 0.707 nan 8.230 nan 0.000 0.513 76 G N -0.494 108.520 108.800 0.356 0.000 2.525 76 G HA2 0.460 4.422 3.960 0.002 0.000 0.287 76 G HA3 0.460 4.422 3.960 0.002 0.000 0.287 76 G C 0.024 175.078 174.900 0.257 0.000 1.350 76 G CA -0.065 45.208 45.100 0.289 0.000 1.039 76 G HN 0.147 nan 8.290 nan 0.000 0.513 77 G N -1.684 107.187 108.800 0.119 0.000 2.476 77 G HA2 0.660 4.621 3.960 0.002 0.000 0.286 77 G HA3 0.660 4.621 3.960 0.002 0.000 0.286 77 G C -0.419 174.382 174.900 -0.166 0.000 1.177 77 G CA 0.417 45.501 45.100 -0.026 0.000 0.870 77 G HN 1.070 nan 8.290 nan 0.000 0.528 78 A N 1.365 123.972 122.820 -0.354 0.000 2.413 78 A HA 0.864 5.185 4.320 0.002 0.000 0.307 78 A C -2.636 174.748 177.584 -0.333 0.000 1.087 78 A CA -1.482 50.136 52.037 -0.697 0.000 0.750 78 A CB 1.428 19.841 19.000 -0.978 0.000 1.296 78 A HN 0.513 nan 8.150 nan 0.000 0.423 79 P HA 0.064 nan 4.420 nan 0.000 0.265 79 P C 0.991 178.209 177.300 -0.138 0.000 1.187 79 P CA -0.012 63.021 63.100 -0.112 0.000 0.766 79 P CB 0.372 32.042 31.700 -0.050 0.000 0.820 80 L N 2.251 123.416 121.223 -0.098 0.000 2.021 80 L HA -0.316 4.025 4.340 0.002 0.000 0.215 80 L C 2.165 178.929 176.870 -0.178 0.000 1.074 80 L CA 2.321 57.092 54.840 -0.116 0.000 0.760 80 L CB -1.008 41.006 42.059 -0.075 0.000 0.889 80 L HN 0.461 nan 8.230 nan 0.000 0.433 81 A N -0.532 122.173 122.820 -0.192 0.000 2.067 81 A HA -0.081 4.240 4.320 0.002 0.000 0.217 81 A C 1.847 179.353 177.584 -0.129 0.000 1.156 81 A CA 0.775 52.696 52.037 -0.192 0.000 0.683 81 A CB -0.152 18.734 19.000 -0.190 0.000 0.808 81 A HN 0.334 nan 8.150 nan 0.000 0.455 82 K N -0.696 119.633 120.400 -0.118 0.000 2.596 82 K HA 0.324 4.645 4.320 0.002 0.000 0.211 82 K C 0.870 177.371 176.600 -0.165 0.000 1.046 82 K CA 0.413 56.647 56.287 -0.088 0.000 1.202 82 K CB 0.038 32.532 32.500 -0.011 0.000 0.925 82 K HN 0.523 nan 8.250 nan 0.000 0.486 83 G N -0.016 108.689 108.800 -0.159 0.000 2.380 83 G HA2 -0.235 3.727 3.960 0.002 0.000 0.197 83 G HA3 -0.235 3.727 3.960 0.002 0.000 0.197 83 G C 1.063 175.877 174.900 -0.144 0.000 1.001 83 G CA -0.211 44.789 45.100 -0.167 0.000 0.668 83 G HN 0.392 nan 8.290 nan 0.000 0.483 84 G N 0.803 109.492 108.800 -0.185 0.000 2.440 84 G HA2 0.001 3.963 3.960 0.002 0.000 0.218 84 G HA3 0.001 3.963 3.960 0.002 0.000 0.218 84 G C 1.737 176.587 174.900 -0.083 0.000 1.154 84 G CA 1.655 46.666 45.100 -0.149 0.000 0.767 84 G HN 0.666 nan 8.290 nan 0.000 0.552 85 L N -0.683 120.505 121.223 -0.060 0.000 2.083 85 L HA 0.067 4.409 4.340 0.002 0.000 0.209 85 L C 2.380 179.244 176.870 -0.010 0.000 1.083 85 L CA 1.298 56.123 54.840 -0.026 0.000 0.752 85 L CB -0.744 41.283 42.059 -0.053 0.000 0.899 85 L HN 0.524 nan 8.230 nan 0.000 0.433 86 W N 0.294 121.482 121.300 -0.186 0.000 2.335 86 W HA -0.273 4.388 4.660 0.002 0.000 0.311 86 W C 2.510 178.888 176.519 -0.234 0.000 1.213 86 W CA 2.013 59.219 57.345 -0.233 0.000 1.274 86 W CB -0.160 29.087 29.460 -0.355 0.000 1.148 86 W HN 0.233 nan 8.180 nan 0.000 0.498 87 Q N -0.339 119.421 119.800 -0.067 0.000 2.061 87 Q HA -0.249 4.092 4.340 0.002 0.000 0.204 87 Q C 2.041 177.837 176.000 -0.340 0.000 0.984 87 Q CA 1.937 57.548 55.803 -0.321 0.000 0.846 87 Q CB -0.524 28.025 28.738 -0.316 0.000 0.902 87 Q HN 0.322 nan 8.270 nan 0.000 0.421 88 I N 0.584 121.030 120.570 -0.206 0.000 2.252 88 I HA -0.211 3.960 4.170 0.002 0.000 0.245 88 I C 2.282 178.287 176.117 -0.187 0.000 1.102 88 I CA 1.290 62.499 61.300 -0.152 0.000 1.385 88 I CB -1.071 36.888 38.000 -0.068 0.000 1.064 88 I HN 0.220 nan 8.210 nan 0.000 0.414 89 I N 0.750 121.196 120.570 -0.206 0.000 2.315 89 I HA -0.246 3.926 4.170 0.002 0.000 0.248 89 I C 2.471 178.389 176.117 -0.330 0.000 1.117 89 I CA 1.307 62.474 61.300 -0.221 0.000 1.404 89 I CB -0.643 37.279 38.000 -0.129 0.000 1.071 89 I HN 0.190 nan 8.210 nan 0.000 0.419 90 T N 1.388 115.659 114.554 -0.471 0.000 2.746 90 T HA -0.103 4.248 4.350 0.002 0.000 0.267 90 T C 1.985 176.461 174.700 -0.373 0.000 1.039 90 T CA 1.133 62.931 62.100 -0.504 0.000 1.142 90 T CB -0.095 68.229 68.868 -0.907 0.000 0.866 90 T HN 0.124 nan 8.240 nan 0.000 0.444 91 I N 1.386 121.760 120.570 -0.328 0.000 2.163 91 I HA -0.160 4.011 4.170 0.002 0.000 0.243 91 I C 2.755 178.705 176.117 -0.278 0.000 1.085 91 I CA 0.962 62.117 61.300 -0.243 0.000 1.347 91 I CB -1.641 36.272 38.000 -0.146 0.000 1.044 91 I HN 0.348 nan 8.210 nan 0.000 0.408 92 C N 1.013 120.179 119.300 -0.224 0.000 2.413 92 C HA -0.105 4.356 4.460 0.002 0.000 0.276 92 C C 3.185 177.913 174.990 -0.436 0.000 1.248 92 C CA 0.811 59.720 59.018 -0.181 0.000 1.742 92 C CB -1.363 26.289 27.740 -0.146 0.000 2.017 92 C HN 0.608 nan 8.230 nan 0.000 0.481 93 A N 0.652 123.127 122.820 -0.575 0.000 1.855 93 A HA -0.161 4.161 4.320 0.002 0.000 0.215 93 A C 2.213 179.058 177.584 -1.232 0.000 1.191 93 A CA 2.505 53.930 52.037 -1.020 0.000 0.613 93 A CB -1.239 17.185 19.000 -0.961 0.000 0.829 93 A HN 0.549 nan 8.150 nan 0.000 0.442 94 T N -0.050 114.111 114.554 -0.655 0.000 2.684 94 T HA -0.090 4.261 4.350 0.002 0.000 0.267 94 T C 1.971 176.378 174.700 -0.488 0.000 1.036 94 T CA 1.615 63.486 62.100 -0.382 0.000 1.148 94 T CB -0.787 67.959 68.868 -0.204 0.000 0.863 94 T HN 0.596 nan 8.240 nan 0.000 0.436 95 G N 1.145 109.488 108.800 -0.763 0.000 2.446 95 G HA2 -0.078 3.883 3.960 0.002 0.000 0.217 95 G HA3 -0.078 3.883 3.960 0.002 0.000 0.217 95 G C 1.847 176.218 174.900 -0.880 0.000 1.168 95 G CA 0.957 45.261 45.100 -1.328 0.000 0.771 95 G HN 0.599 nan 8.290 nan 0.000 0.551 96 A N 0.304 122.767 122.820 -0.595 0.000 1.930 96 A HA 0.155 4.476 4.320 0.002 0.000 0.217 96 A C 2.163 179.818 177.584 0.118 0.000 1.175 96 A CA 1.430 53.404 52.037 -0.106 0.000 0.627 96 A CB -0.451 18.446 19.000 -0.171 0.000 0.815 96 A HN 0.256 nan 8.150 nan 0.000 0.443 97 F N -0.187 119.729 119.950 -0.057 0.000 2.146 97 F HA -0.067 4.461 4.527 0.002 0.000 0.298 97 F C 2.508 178.352 175.800 0.072 0.000 1.096 97 F CA 0.536 58.560 58.000 0.040 0.000 1.275 97 F CB -1.238 37.659 39.000 -0.171 0.000 1.008 97 F HN 0.021 nan 8.300 nan 0.000 0.480 98 V N -0.591 119.391 119.914 0.113 0.000 2.295 98 V HA -0.261 3.860 4.120 0.002 0.000 0.246 98 V C 2.363 178.512 176.094 0.092 0.000 1.049 98 V CA 2.124 64.447 62.300 0.039 0.000 1.024 98 V CB -0.985 30.809 31.823 -0.048 0.000 0.648 98 V HN 0.283 nan 8.190 nan 0.000 0.447 99 S N -1.394 114.407 115.700 0.168 0.000 2.382 99 S HA -0.212 4.259 4.470 0.002 0.000 0.228 99 S C 1.616 176.397 174.600 0.302 0.000 1.027 99 S CA 1.344 59.706 58.200 0.270 0.000 0.991 99 S CB -0.398 63.054 63.200 0.421 0.000 0.823 99 S HN 0.767 nan 8.310 nan 0.000 0.469 100 W N 2.393 123.825 121.300 0.219 0.000 2.363 100 W HA -0.146 4.515 4.660 0.002 0.000 0.296 100 W C 2.393 179.057 176.519 0.242 0.000 1.212 100 W CA 1.282 58.771 57.345 0.239 0.000 1.260 100 W CB -0.436 29.202 29.460 0.298 0.000 1.131 100 W HN 0.353 nan 8.180 nan 0.000 0.530 101 A N 0.810 123.933 122.820 0.506 0.000 1.858 101 A HA -0.195 4.126 4.320 0.002 0.000 0.216 101 A C 2.131 179.742 177.584 0.044 0.000 1.190 101 A CA 1.725 53.970 52.037 0.347 0.000 0.617 101 A CB -1.236 17.911 19.000 0.245 0.000 0.827 101 A HN 0.300 nan 8.150 nan 0.000 0.443 102 L N -0.954 120.178 121.223 -0.151 0.000 2.191 102 L HA -0.153 4.189 4.340 0.002 0.000 0.212 102 L C 2.748 179.470 176.870 -0.247 0.000 1.103 102 L CA 1.472 56.048 54.840 -0.441 0.000 0.769 102 L CB -0.404 40.924 42.059 -1.218 0.000 0.908 102 L HN 0.480 nan 8.230 nan 0.000 0.438 103 R N 0.527 120.991 120.500 -0.061 0.000 2.075 103 R HA -0.178 4.163 4.340 0.002 0.000 0.232 103 R C 2.066 178.347 176.300 -0.032 0.000 1.126 103 R CA 1.542 57.674 56.100 0.054 0.000 0.963 103 R CB -0.075 30.214 30.300 -0.020 0.000 0.858 103 R HN 0.392 nan 8.270 nan 0.000 0.435 104 E N -0.158 119.976 120.200 -0.110 0.000 2.110 104 E HA -0.166 4.185 4.350 0.002 0.000 0.193 104 E C 1.988 178.591 176.600 0.004 0.000 0.988 104 E CA 1.511 57.865 56.400 -0.078 0.000 0.804 104 E CB 0.051 29.729 29.700 -0.038 0.000 0.745 104 E HN 0.182 nan 8.360 nan 0.000 0.458 105 V N 1.689 121.597 119.914 -0.010 0.000 2.343 105 V HA -0.270 3.851 4.120 0.002 0.000 0.247 105 V C 2.074 178.171 176.094 0.005 0.000 1.051 105 V CA 1.891 64.167 62.300 -0.039 0.000 1.036 105 V CB -0.482 31.225 31.823 -0.193 0.000 0.654 105 V HN 0.256 nan 8.190 nan 0.000 0.451 106 E N -0.122 120.091 120.200 0.022 0.000 2.110 106 E HA -0.196 4.156 4.350 0.002 0.000 0.193 106 E C 2.164 178.728 176.600 -0.060 0.000 0.988 106 E CA 1.525 57.955 56.400 0.050 0.000 0.804 106 E CB -0.203 29.606 29.700 0.181 0.000 0.745 106 E HN 0.584 nan 8.360 nan 0.000 0.458 107 I N 0.579 121.090 120.570 -0.100 0.000 2.353 107 I HA -0.255 3.916 4.170 0.002 0.000 0.248 107 I C 2.432 178.519 176.117 -0.050 0.000 1.119 107 I CA 0.417 61.606 61.300 -0.184 0.000 1.417 107 I CB -0.256 37.659 38.000 -0.142 0.000 1.078 107 I HN 0.211 nan 8.210 nan 0.000 0.421 108 C N 0.828 120.162 119.300 0.056 0.000 2.429 108 C HA -0.127 4.334 4.460 0.002 0.000 0.277 108 C C 2.947 178.028 174.990 0.151 0.000 1.262 108 C CA 0.818 59.916 59.018 0.133 0.000 1.733 108 C CB -1.142 26.797 27.740 0.331 0.000 2.010 108 C HN 0.430 nan 8.230 nan 0.000 0.483 109 R N 0.920 121.549 120.500 0.214 0.000 2.083 109 R HA -0.172 4.169 4.340 0.002 0.000 0.237 109 R C 2.292 178.643 176.300 0.085 0.000 1.137 109 R CA 1.604 57.814 56.100 0.184 0.000 0.951 109 R CB -0.373 30.016 30.300 0.149 0.000 0.851 109 R HN 0.547 nan 8.270 nan 0.000 0.434 110 K N 0.952 121.365 120.400 0.021 0.000 2.097 110 K HA -0.099 4.222 4.320 0.002 0.000 0.206 110 K C 1.778 178.418 176.600 0.066 0.000 1.049 110 K CA 1.145 57.443 56.287 0.018 0.000 0.933 110 K CB 0.037 32.484 32.500 -0.087 0.000 0.717 110 K HN 0.122 nan 8.250 nan 0.000 0.442 111 L N -0.285 120.966 121.223 0.047 0.000 2.554 111 L HA 0.122 4.463 4.340 0.002 0.000 0.226 111 L C 0.995 177.900 176.870 0.059 0.000 1.137 111 L CA 0.497 55.375 54.840 0.064 0.000 0.863 111 L CB 0.201 42.258 42.059 -0.004 0.000 0.985 111 L HN 0.566 nan 8.230 nan 0.000 0.451 112 G N 1.337 110.162 108.800 0.042 0.000 2.160 112 G HA2 -0.296 3.665 3.960 0.002 0.000 0.251 112 G HA3 -0.296 3.665 3.960 0.002 0.000 0.251 112 G C 0.313 175.189 174.900 -0.040 0.000 1.008 112 G CA 0.633 45.741 45.100 0.013 0.000 0.724 112 G HN 0.480 nan 8.290 nan 0.000 0.514 113 I N -1.981 118.553 120.570 -0.061 0.000 2.924 113 I HA 0.876 5.047 4.170 0.002 0.000 0.316 113 I C 0.999 176.986 176.117 -0.216 0.000 1.014 113 I CA -0.892 60.351 61.300 -0.095 0.000 1.106 113 I CB 1.188 39.156 38.000 -0.054 0.000 1.311 113 I HN 0.156 nan 8.210 nan 0.000 0.502 114 G N 1.138 109.839 108.800 -0.165 0.000 2.594 114 G HA2 0.183 4.144 3.960 0.002 0.000 0.243 114 G HA3 0.183 4.144 3.960 0.002 0.000 0.243 114 G C -0.651 174.129 174.900 -0.199 0.000 1.229 114 G CA -0.346 44.607 45.100 -0.245 0.000 0.843 114 G HN 0.645 nan 8.290 nan 0.000 0.578 115 Y N 0.412 120.696 120.300 -0.027 0.000 2.676 115 Y HA 0.185 4.736 4.550 0.002 0.000 0.331 115 Y C 1.795 177.711 175.900 0.027 0.000 1.128 115 Y CA -0.512 57.586 58.100 -0.003 0.000 1.360 115 Y CB -0.613 37.831 38.460 -0.026 0.000 1.176 115 Y HN 0.668 nan 8.280 nan 0.000 0.518 116 H N -0.789 118.357 119.070 0.128 0.000 2.357 116 H HA -0.099 4.459 4.556 0.002 0.000 0.301 116 H C 2.020 177.476 175.328 0.215 0.000 1.082 116 H CA 1.965 58.097 56.048 0.141 0.000 1.342 116 H CB 0.063 29.855 29.762 0.051 0.000 1.389 116 H HN 0.337 nan 8.280 nan 0.000 0.511 117 I N 0.313 121.056 120.570 0.289 0.000 2.113 117 I HA -0.173 3.998 4.170 0.002 0.000 0.238 117 I C -0.598 175.691 176.117 0.286 0.000 1.070 117 I CA 0.943 62.382 61.300 0.231 0.000 1.332 117 I CB -1.136 36.955 38.000 0.152 0.000 1.044 117 I HN 0.210 nan 8.210 nan 0.000 0.402 118 P HA -0.248 nan 4.420 nan 0.000 0.216 118 P C 1.758 179.265 177.300 0.344 0.000 1.157 118 P CA 1.674 64.963 63.100 0.315 0.000 0.880 118 P CB -0.144 31.692 31.700 0.225 0.000 0.791 119 F N 0.402 120.467 119.950 0.192 0.000 2.102 119 F HA -0.168 4.361 4.527 0.002 0.000 0.298 119 F C 2.208 178.180 175.800 0.287 0.000 1.105 119 F CA 1.628 59.747 58.000 0.200 0.000 1.239 119 F CB -0.926 38.159 39.000 0.142 0.000 0.991 119 F HN -0.146 nan 8.300 nan 0.000 0.474 120 A N 0.075 123.075 122.820 0.299 0.000 1.877 120 A HA -0.233 4.088 4.320 0.002 0.000 0.216 120 A C 2.144 179.870 177.584 0.237 0.000 1.186 120 A CA 1.623 53.745 52.037 0.142 0.000 0.620 120 A CB -1.618 17.468 19.000 0.142 0.000 0.822 120 A HN 0.508 nan 8.150 nan 0.000 0.443 121 F N 1.343 121.361 119.950 0.114 0.000 2.161 121 F HA -0.093 4.435 4.527 0.003 0.000 0.300 121 F C 2.467 178.320 175.800 0.088 0.000 1.089 121 F CA 0.715 58.773 58.000 0.096 0.000 1.282 121 F CB -0.836 38.240 39.000 0.127 0.000 1.010 121 F HN 0.255 nan 8.300 nan 0.000 0.485 122 A N -0.240 122.561 122.820 -0.030 0.000 2.032 122 A HA -0.220 4.101 4.320 0.002 0.000 0.221 122 A C 2.131 179.616 177.584 -0.164 0.000 1.165 122 A CA 1.709 53.630 52.037 -0.194 0.000 0.645 122 A CB -1.511 17.389 19.000 -0.167 0.000 0.807 122 A HN 0.391 nan 8.150 nan 0.000 0.453 123 F N 0.018 119.844 119.950 -0.205 0.000 2.102 123 F HA -0.091 4.437 4.527 0.002 0.000 0.298 123 F C 2.790 178.550 175.800 -0.067 0.000 1.105 123 F CA 1.094 59.015 58.000 -0.130 0.000 1.239 123 F CB -0.686 38.244 39.000 -0.115 0.000 0.991 123 F HN 0.257 nan 8.300 nan 0.000 0.474 124 A N 0.167 123.065 122.820 0.129 0.000 1.933 124 A HA -0.145 4.177 4.320 0.002 0.000 0.218 124 A C 2.248 179.814 177.584 -0.030 0.000 1.175 124 A CA 1.651 53.731 52.037 0.073 0.000 0.628 124 A CB -1.098 17.967 19.000 0.110 0.000 0.814 124 A HN 0.406 nan 8.150 nan 0.000 0.444 125 I N -0.531 119.919 120.570 -0.201 0.000 2.252 125 I HA -0.237 3.934 4.170 0.002 0.000 0.245 125 I C 2.265 178.407 176.117 0.041 0.000 1.102 125 I CA 1.072 62.285 61.300 -0.147 0.000 1.385 125 I CB -0.349 37.458 38.000 -0.322 0.000 1.064 125 I HN 0.262 nan 8.210 nan 0.000 0.414 126 L N 0.508 121.725 121.223 -0.010 0.000 2.201 126 L HA -0.147 4.194 4.340 0.002 0.000 0.212 126 L C 2.821 179.767 176.870 0.126 0.000 1.105 126 L CA 0.950 55.833 54.840 0.072 0.000 0.775 126 L CB -0.625 41.407 42.059 -0.047 0.000 0.913 126 L HN 0.237 nan 8.230 nan 0.000 0.440 127 A N -0.317 122.567 122.820 0.106 0.000 1.877 127 A HA -0.293 4.028 4.320 0.002 0.000 0.216 127 A C 2.195 179.894 177.584 0.192 0.000 1.186 127 A CA 1.597 53.720 52.037 0.142 0.000 0.620 127 A CB -0.919 18.173 19.000 0.153 0.000 0.822 127 A HN 0.463 nan 8.150 nan 0.000 0.443 128 Y N 0.105 120.458 120.300 0.089 0.000 2.165 128 Y HA -0.192 4.360 4.550 0.003 0.000 0.286 128 Y C 1.841 177.806 175.900 0.108 0.000 1.155 128 Y CA 1.761 59.953 58.100 0.154 0.000 1.164 128 Y CB -0.291 38.254 38.460 0.141 0.000 0.978 128 Y HN 0.183 nan 8.280 nan 0.000 0.513 129 L N -0.102 121.066 121.223 -0.093 0.000 2.201 129 L HA -0.141 4.201 4.340 0.002 0.000 0.212 129 L C 2.356 178.926 176.870 -0.501 0.000 1.105 129 L CA 1.959 56.536 54.840 -0.438 0.000 0.775 129 L CB -1.511 40.262 42.059 -0.477 0.000 0.913 129 L HN 0.275 nan 8.230 nan 0.000 0.440 130 T N -0.489 114.052 114.554 -0.022 0.000 2.708 130 T HA -0.157 4.194 4.350 0.002 0.000 0.266 130 T C 2.020 176.790 174.700 0.118 0.000 1.037 130 T CA 1.246 63.478 62.100 0.219 0.000 1.146 130 T CB -0.165 68.852 68.868 0.248 0.000 0.865 130 T HN 0.208 nan 8.240 nan 0.000 0.435 131 L N 1.153 122.445 121.223 0.115 0.000 2.072 131 L HA -0.009 4.332 4.340 0.002 0.000 0.205 131 L C 2.634 179.587 176.870 0.138 0.000 1.079 131 L CA 0.997 55.962 54.840 0.208 0.000 0.752 131 L CB -0.549 41.703 42.059 0.321 0.000 0.906 131 L HN 0.252 nan 8.230 nan 0.000 0.436 132 V N -4.231 115.644 119.914 -0.065 0.000 3.608 132 V HA 0.072 4.193 4.120 0.002 0.000 0.269 132 V C 1.429 177.601 176.094 0.130 0.000 1.245 132 V CA 0.540 62.844 62.300 0.007 0.000 1.138 132 V CB 0.532 32.163 31.823 -0.320 0.000 0.841 132 V HN 0.305 nan 8.190 nan 0.000 0.451 133 L N -2.218 118.962 121.223 -0.072 0.000 2.932 133 L HA 0.480 4.821 4.340 0.002 0.000 0.168 133 L C 2.002 178.824 176.870 -0.080 0.000 1.125 133 L CA 0.782 55.583 54.840 -0.066 0.000 0.868 133 L CB -0.121 41.730 42.059 -0.346 0.000 1.496 133 L HN 0.074 nan 8.230 nan 0.000 0.519 134 F N 0.775 120.749 119.950 0.040 0.000 2.069 134 F HA -0.108 4.420 4.527 0.002 0.000 0.298 134 F C 2.774 178.577 175.800 0.004 0.000 1.113 134 F CA 1.853 59.858 58.000 0.008 0.000 1.214 134 F CB -0.930 38.068 39.000 -0.004 0.000 0.978 134 F HN 0.061 nan 8.300 nan 0.000 0.474 135 R N 0.200 120.825 120.500 0.208 0.000 2.062 135 R HA -0.094 4.247 4.340 0.002 0.000 0.231 135 R C -0.472 175.887 176.300 0.098 0.000 1.136 135 R CA 1.334 57.518 56.100 0.139 0.000 0.948 135 R CB -1.442 28.959 30.300 0.169 0.000 0.845 135 R HN 0.126 nan 8.270 nan 0.000 0.430 136 P HA -0.215 nan 4.420 nan 0.000 0.217 136 P C 1.365 178.614 177.300 -0.085 0.000 1.162 136 P CA 1.453 64.609 63.100 0.094 0.000 0.901 136 P CB -0.009 31.747 31.700 0.093 0.000 0.793 137 V N -1.376 118.426 119.914 -0.186 0.000 2.343 137 V HA -0.247 3.874 4.120 0.002 0.000 0.247 137 V C 2.395 178.444 176.094 -0.075 0.000 1.051 137 V CA 1.836 64.005 62.300 -0.218 0.000 1.036 137 V CB -1.055 30.673 31.823 -0.160 0.000 0.654 137 V HN 0.129 nan 8.190 nan 0.000 0.451 138 M N -1.402 118.192 119.600 -0.010 0.000 2.296 138 M HA -0.135 4.346 4.480 0.002 0.000 0.265 138 M C 1.986 178.281 176.300 -0.009 0.000 1.064 138 M CA 1.748 57.049 55.300 0.002 0.000 1.109 138 M CB -0.219 32.392 32.600 0.017 0.000 1.396 138 M HN 0.301 nan 8.290 nan 0.000 0.430 139 M N -1.256 118.329 119.600 -0.026 0.000 2.502 139 M HA 0.137 4.618 4.480 0.002 0.000 0.243 139 M C 1.196 177.534 176.300 0.064 0.000 1.130 139 M CA 0.584 55.845 55.300 -0.065 0.000 1.055 139 M CB 0.463 32.846 32.600 -0.361 0.000 1.457 139 M HN 0.526 nan 8.290 nan 0.000 0.488 140 G N 0.893 109.720 108.800 0.045 0.000 2.175 140 G HA2 -0.141 3.820 3.960 0.002 0.000 0.244 140 G HA3 -0.141 3.820 3.960 0.002 0.000 0.244 140 G C 0.016 174.926 174.900 0.018 0.000 0.982 140 G CA -0.015 45.105 45.100 0.033 0.000 0.641 140 G HN 0.722 nan 8.290 nan 0.000 0.527 141 A N -1.549 121.313 122.820 0.071 0.000 2.540 141 A HA 0.603 4.925 4.320 0.002 0.000 0.297 141 A C 0.202 177.741 177.584 -0.075 0.000 1.056 141 A CA 0.173 52.184 52.037 -0.044 0.000 0.700 141 A CB 0.159 19.133 19.000 -0.043 0.000 1.280 141 A HN 0.611 nan 8.150 nan 0.000 0.398 142 W N 1.816 123.120 121.300 0.006 0.000 2.421 142 W HA 0.021 4.683 4.660 0.002 0.000 0.270 142 W C 2.070 178.421 176.519 -0.279 0.000 1.233 142 W CA 1.294 58.582 57.345 -0.095 0.000 1.226 142 W CB 0.219 29.613 29.460 -0.111 0.000 1.121 142 W HN 0.915 nan 8.180 nan 0.000 0.579 143 G N -0.542 108.194 108.800 -0.107 0.000 2.479 143 G HA2 -0.300 3.661 3.960 0.002 0.000 0.220 143 G HA3 -0.300 3.661 3.960 0.002 0.000 0.220 143 G C 0.908 175.690 174.900 -0.198 0.000 1.115 143 G CA 0.658 45.612 45.100 -0.243 0.000 0.757 143 G HN 0.285 nan 8.290 nan 0.000 0.560 144 Y N 1.160 121.520 120.300 0.100 0.000 2.571 144 Y HA 0.363 4.914 4.550 0.002 0.000 0.294 144 Y C 2.136 178.242 175.900 0.343 0.000 1.141 144 Y CA -0.529 57.715 58.100 0.241 0.000 1.308 144 Y CB -0.421 38.157 38.460 0.196 0.000 1.002 144 Y HN 0.258 nan 8.280 nan 0.000 0.551 145 A N 0.611 123.529 122.820 0.163 0.000 2.296 145 A HA 0.411 4.732 4.320 0.002 0.000 0.264 145 A C -0.169 177.149 177.584 -0.444 0.000 1.097 145 A CA -0.563 51.439 52.037 -0.058 0.000 0.811 145 A CB -0.351 18.548 19.000 -0.169 0.000 1.072 145 A HN 0.271 nan 8.150 nan 0.000 0.495 146 F N -0.102 119.333 119.950 -0.858 0.000 2.375 146 F HA 0.646 5.174 4.527 0.002 0.000 0.333 146 F C -2.359 173.132 175.800 -0.515 0.000 1.104 146 F CA -3.313 53.973 58.000 -1.191 0.000 1.149 146 F CB 0.067 38.296 39.000 -1.285 0.000 1.190 146 F HN 0.272 nan 8.300 nan 0.000 0.533 147 P HA -0.021 nan 4.420 nan 0.000 0.271 147 P C -1.369 175.942 177.300 0.019 0.000 1.216 147 P CA 0.082 62.988 63.100 -0.324 0.000 0.776 147 P CB 0.365 31.762 31.700 -0.505 0.000 0.881 148 Y N 1.684 121.960 120.300 -0.040 0.000 2.691 148 Y HA 0.550 5.102 4.550 0.002 0.000 0.338 148 Y C 1.313 177.174 175.900 -0.065 0.000 1.148 148 Y CA -0.586 57.505 58.100 -0.016 0.000 1.430 148 Y CB 0.021 38.454 38.460 -0.044 0.000 1.303 148 Y HN 0.468 nan 8.280 nan 0.000 0.499 149 G N 1.527 110.397 108.800 0.117 0.000 2.755 149 G HA2 0.362 4.323 3.960 0.002 0.000 0.297 149 G HA3 0.362 4.323 3.960 0.002 0.000 0.297 149 G C 0.306 175.276 174.900 0.117 0.000 1.441 149 G CA -0.741 44.403 45.100 0.073 0.000 0.964 149 G HN 0.443 nan 8.290 nan 0.000 0.540 150 I N -0.208 120.397 120.570 0.059 0.000 2.091 150 I HA -0.212 3.960 4.170 0.002 0.000 0.239 150 I C 2.041 178.128 176.117 -0.049 0.000 1.061 150 I CA 1.891 63.158 61.300 -0.054 0.000 1.317 150 I CB 0.018 37.907 38.000 -0.185 0.000 1.031 150 I HN 0.651 nan 8.210 nan 0.000 0.401 151 W N 0.199 121.613 121.300 0.191 0.000 2.812 151 W HA -0.044 4.617 4.660 0.002 0.000 0.263 151 W C 2.781 179.399 176.519 0.165 0.000 1.284 151 W CA 0.964 58.401 57.345 0.153 0.000 1.430 151 W CB -0.422 29.103 29.460 0.108 0.000 1.088 151 W HN 0.150 nan 8.180 nan 0.000 0.623 152 T N -2.374 112.393 114.554 0.356 0.000 2.951 152 T HA -0.241 4.110 4.350 0.002 0.000 0.268 152 T C 1.699 176.591 174.700 0.320 0.000 1.073 152 T CA 1.537 63.807 62.100 0.284 0.000 1.134 152 T CB -0.751 68.197 68.868 0.133 0.000 0.884 152 T HN 0.331 nan 8.240 nan 0.000 0.479 153 H N 2.121 121.307 119.070 0.192 0.000 2.423 153 H HA 0.108 4.665 4.556 0.002 0.000 0.297 153 H C 2.012 177.505 175.328 0.275 0.000 1.075 153 H CA 0.881 57.077 56.048 0.248 0.000 1.342 153 H CB -0.791 29.085 29.762 0.190 0.000 1.395 153 H HN 0.363 nan 8.280 nan 0.000 0.530 154 L N 0.696 121.880 121.223 -0.065 0.000 2.093 154 L HA -0.125 4.216 4.340 0.002 0.000 0.208 154 L C 2.080 179.034 176.870 0.140 0.000 1.085 154 L CA 1.325 56.133 54.840 -0.053 0.000 0.755 154 L CB -0.399 41.653 42.059 -0.012 0.000 0.904 154 L HN 0.151 nan 8.230 nan 0.000 0.435 155 D N -0.440 120.097 120.400 0.229 0.000 2.123 155 D HA -0.239 4.402 4.640 0.002 0.000 0.196 155 D C 1.734 178.177 176.300 0.238 0.000 0.992 155 D CA 1.142 55.279 54.000 0.227 0.000 0.833 155 D CB -0.308 40.644 40.800 0.253 0.000 0.954 155 D HN 0.420 nan 8.370 nan 0.000 0.455 156 W N 1.412 122.788 121.300 0.127 0.000 2.358 156 W HA -0.192 4.470 4.660 0.002 0.000 0.303 156 W C 2.071 178.629 176.519 0.065 0.000 1.208 156 W CA 1.168 58.589 57.345 0.127 0.000 1.274 156 W CB -0.294 29.280 29.460 0.190 0.000 1.138 156 W HN -0.232 nan 8.180 nan 0.000 0.515 157 V N 0.029 120.049 119.914 0.177 0.000 2.295 157 V HA -0.327 3.795 4.120 0.002 0.000 0.246 157 V C 2.491 178.444 176.094 -0.235 0.000 1.049 157 V CA 2.218 64.456 62.300 -0.104 0.000 1.024 157 V CB -1.298 30.538 31.823 0.022 0.000 0.648 157 V HN 0.305 nan 8.190 nan 0.000 0.447 158 S N -0.171 115.485 115.700 -0.073 0.000 2.348 158 S HA -0.205 4.266 4.470 0.002 0.000 0.221 158 S C 1.962 176.573 174.600 0.017 0.000 1.033 158 S CA 1.742 59.938 58.200 -0.006 0.000 1.010 158 S CB -0.438 62.849 63.200 0.145 0.000 0.891 158 S HN 0.643 nan 8.310 nan 0.000 0.442 159 N N 0.357 119.050 118.700 -0.010 0.000 2.120 159 N HA -0.074 4.667 4.740 0.002 0.000 0.188 159 N C 1.738 177.165 175.510 -0.139 0.000 1.024 159 N CA 1.800 54.840 53.050 -0.018 0.000 0.852 159 N CB -0.689 37.792 38.487 -0.009 0.000 1.003 159 N HN 0.439 nan 8.380 nan 0.000 0.424 160 T N 0.209 114.534 114.554 -0.381 0.000 2.746 160 T HA -0.071 4.280 4.350 0.002 0.000 0.267 160 T C 1.918 176.433 174.700 -0.309 0.000 1.039 160 T CA 1.324 63.164 62.100 -0.434 0.000 1.142 160 T CB -0.630 67.656 68.868 -0.970 0.000 0.866 160 T HN 0.353 nan 8.240 nan 0.000 0.444 161 G N 0.407 108.920 108.800 -0.479 0.000 2.453 161 G HA2 -0.211 3.751 3.960 0.002 0.000 0.215 161 G HA3 -0.211 3.751 3.960 0.002 0.000 0.215 161 G C 1.161 175.977 174.900 -0.141 0.000 1.201 161 G CA 0.516 45.282 45.100 -0.556 0.000 0.784 161 G HN 0.469 nan 8.290 nan 0.000 0.545 162 Y N 1.494 121.784 120.300 -0.017 0.000 2.569 162 Y HA -0.027 4.525 4.550 0.002 0.000 0.293 162 Y C 3.164 179.068 175.900 0.007 0.000 1.144 162 Y CA 1.126 59.245 58.100 0.032 0.000 1.321 162 Y CB -0.679 37.777 38.460 -0.005 0.000 0.982 162 Y HN 0.119 nan 8.280 nan 0.000 0.558 163 T N -1.253 113.324 114.554 0.039 0.000 2.881 163 T HA -0.202 4.150 4.350 0.002 0.000 0.270 163 T C 0.553 175.028 174.700 -0.375 0.000 1.068 163 T CA 1.430 63.395 62.100 -0.226 0.000 1.131 163 T CB -0.369 68.257 68.868 -0.405 0.000 0.871 163 T HN 0.379 nan 8.240 nan 0.000 0.479 164 Y N 0.448 120.901 120.300 0.255 0.000 2.681 164 Y HA 0.468 5.020 4.550 0.002 0.000 0.267 164 Y C 1.536 177.661 175.900 0.376 0.000 1.166 164 Y CA -0.260 58.047 58.100 0.345 0.000 1.209 164 Y CB 0.061 38.854 38.460 0.556 0.000 1.161 164 Y HN 0.310 nan 8.280 nan 0.000 0.534 165 G N 1.068 110.089 108.800 0.369 0.000 2.520 165 G HA2 -0.324 3.637 3.960 0.002 0.000 0.248 165 G HA3 -0.324 3.637 3.960 0.002 0.000 0.248 165 G C -0.534 174.586 174.900 0.366 0.000 1.161 165 G CA -0.358 44.948 45.100 0.344 0.000 0.946 165 G HN 0.321 nan 8.290 nan 0.000 0.565 166 N N 1.104 120.009 118.700 0.341 0.000 2.411 166 N HA 0.416 5.158 4.740 0.002 0.000 0.259 166 N C 0.770 176.439 175.510 0.266 0.000 1.103 166 N CA -0.407 52.787 53.050 0.240 0.000 0.954 166 N CB 0.410 39.093 38.487 0.327 0.000 1.085 166 N HN 0.423 nan 8.380 nan 0.000 0.485 167 F N 3.429 123.295 119.950 -0.140 0.000 2.451 167 F HA -0.021 4.508 4.527 0.002 0.000 0.299 167 F C 1.636 177.272 175.800 -0.274 0.000 1.101 167 F CA 0.972 58.859 58.000 -0.187 0.000 1.436 167 F CB -0.156 38.611 39.000 -0.388 0.000 1.074 167 F HN 0.744 nan 8.300 nan 0.000 0.553 168 H N -2.570 116.441 119.070 -0.097 0.000 2.426 168 H HA -0.258 4.299 4.556 0.002 0.000 0.298 168 H C 1.372 176.524 175.328 -0.292 0.000 1.107 168 H CA 1.589 57.538 56.048 -0.166 0.000 1.298 168 H CB -0.276 29.371 29.762 -0.192 0.000 1.377 168 H HN 0.276 nan 8.280 nan 0.000 0.519 169 Y N 0.553 120.842 120.300 -0.018 0.000 2.632 169 Y HA -0.063 4.488 4.550 0.002 0.000 0.301 169 Y C 1.133 176.949 175.900 -0.140 0.000 1.172 169 Y CA -0.104 58.035 58.100 0.065 0.000 1.328 169 Y CB -0.067 38.548 38.460 0.259 0.000 1.016 169 Y HN 0.180 nan 8.280 nan 0.000 0.529 170 N N 2.340 120.577 118.700 -0.771 0.000 2.420 170 N HA -0.006 4.736 4.740 0.002 0.000 0.262 170 N C -1.757 173.218 175.510 -0.892 0.000 1.144 170 N CA -1.622 50.396 53.050 -1.720 0.000 0.952 170 N CB 1.206 38.341 38.487 -2.252 0.000 1.081 170 N HN 0.043 nan 8.380 nan 0.000 0.480 171 P HA -0.137 nan 4.420 nan 0.000 0.216 171 P C 0.817 177.903 177.300 -0.357 0.000 1.153 171 P CA 1.245 64.081 63.100 -0.440 0.000 0.848 171 P CB 0.164 31.358 31.700 -0.844 0.000 0.787 172 A N -0.505 122.056 122.820 -0.432 0.000 2.015 172 A HA -0.201 4.120 4.320 0.002 0.000 0.219 172 A C 2.432 179.972 177.584 -0.074 0.000 1.163 172 A CA 1.201 53.151 52.037 -0.146 0.000 0.646 172 A CB -1.847 17.108 19.000 -0.075 0.000 0.806 172 A HN 0.243 nan 8.150 nan 0.000 0.448 173 H N -0.248 118.643 119.070 -0.298 0.000 2.357 173 H HA -0.057 4.500 4.556 0.002 0.000 0.301 173 H C 1.963 177.193 175.328 -0.164 0.000 1.082 173 H CA 1.972 57.906 56.048 -0.189 0.000 1.342 173 H CB -0.153 29.415 29.762 -0.323 0.000 1.389 173 H HN 0.478 nan 8.280 nan 0.000 0.511 174 M N 0.111 119.640 119.600 -0.118 0.000 2.080 174 M HA -0.185 4.297 4.480 0.002 0.000 0.260 174 M C 2.599 178.765 176.300 -0.223 0.000 1.068 174 M CA 1.594 56.790 55.300 -0.174 0.000 1.109 174 M CB -0.220 32.305 32.600 -0.126 0.000 1.342 174 M HN 0.222 nan 8.290 nan 0.000 0.405 175 I N 0.051 120.482 120.570 -0.233 0.000 2.226 175 I HA -0.242 3.929 4.170 0.002 0.000 0.245 175 I C 2.764 178.789 176.117 -0.154 0.000 1.100 175 I CA 1.161 62.258 61.300 -0.340 0.000 1.374 175 I CB -0.700 36.919 38.000 -0.635 0.000 1.057 175 I HN 0.261 nan 8.210 nan 0.000 0.413 176 A N 1.224 124.049 122.820 0.008 0.000 1.908 176 A HA -0.192 4.129 4.320 0.002 0.000 0.218 176 A C 2.327 179.998 177.584 0.146 0.000 1.181 176 A CA 1.638 53.799 52.037 0.208 0.000 0.627 176 A CB -0.848 18.283 19.000 0.218 0.000 0.818 176 A HN 0.390 nan 8.150 nan 0.000 0.445 177 I N -0.263 120.223 120.570 -0.140 0.000 2.202 177 I HA -0.223 3.948 4.170 0.002 0.000 0.242 177 I C 2.685 178.525 176.117 -0.462 0.000 1.091 177 I CA 1.428 62.482 61.300 -0.409 0.000 1.368 177 I CB -0.366 37.252 38.000 -0.636 0.000 1.058 177 I HN 0.248 nan 8.210 nan 0.000 0.410 178 S N 0.801 116.296 115.700 -0.341 0.000 2.374 178 S HA -0.188 4.284 4.470 0.002 0.000 0.227 178 S C 1.850 176.320 174.600 -0.216 0.000 1.037 178 S CA 1.593 59.618 58.200 -0.292 0.000 1.024 178 S CB -0.448 62.518 63.200 -0.389 0.000 0.861 178 S HN 0.259 nan 8.310 nan 0.000 0.456 179 F N 0.528 120.412 119.950 -0.111 0.000 2.186 179 F HA 0.063 4.592 4.527 0.002 0.000 0.299 179 F C 1.886 177.637 175.800 -0.082 0.000 1.090 179 F CA 0.499 58.440 58.000 -0.099 0.000 1.307 179 F CB -0.723 38.196 39.000 -0.136 0.000 1.019 179 F HN 0.125 nan 8.300 nan 0.000 0.489 180 F N -1.194 118.827 119.950 0.119 0.000 2.186 180 F HA -0.201 4.327 4.527 0.002 0.000 0.299 180 F C 2.217 178.158 175.800 0.235 0.000 1.090 180 F CA 1.123 59.191 58.000 0.114 0.000 1.307 180 F CB -0.751 38.257 39.000 0.014 0.000 1.019 180 F HN -0.121 nan 8.300 nan 0.000 0.489 181 F N -0.026 120.047 119.950 0.205 0.000 2.128 181 F HA -0.110 4.418 4.527 0.002 0.000 0.295 181 F C 2.600 178.442 175.800 0.071 0.000 1.100 181 F CA 1.334 59.395 58.000 0.102 0.000 1.260 181 F CB -1.813 37.209 39.000 0.036 0.000 1.009 181 F HN -0.147 nan 8.300 nan 0.000 0.476 182 T N -0.189 114.506 114.554 0.236 0.000 2.788 182 T HA -0.219 4.132 4.350 0.002 0.000 0.268 182 T C 1.781 176.566 174.700 0.141 0.000 1.044 182 T CA 1.594 63.776 62.100 0.137 0.000 1.139 182 T CB -0.507 68.394 68.868 0.055 0.000 0.867 182 T HN 0.190 nan 8.240 nan 0.000 0.454 183 N N 1.409 120.206 118.700 0.161 0.000 2.084 183 N HA -0.061 4.680 4.740 0.002 0.000 0.190 183 N C 1.939 177.526 175.510 0.129 0.000 1.030 183 N CA 1.455 54.579 53.050 0.123 0.000 0.849 183 N CB -0.403 38.139 38.487 0.092 0.000 1.012 183 N HN 0.335 nan 8.380 nan 0.000 0.423 184 A N 0.267 123.190 122.820 0.172 0.000 1.933 184 A HA -0.067 4.254 4.320 0.002 0.000 0.218 184 A C 2.124 179.770 177.584 0.104 0.000 1.175 184 A CA 1.323 53.445 52.037 0.141 0.000 0.628 184 A CB -0.886 18.210 19.000 0.161 0.000 0.814 184 A HN 0.448 nan 8.150 nan 0.000 0.444 185 L N -0.116 121.170 121.223 0.105 0.000 2.017 185 L HA -0.061 4.280 4.340 0.002 0.000 0.208 185 L C 2.510 179.439 176.870 0.099 0.000 1.073 185 L CA 2.505 57.399 54.840 0.090 0.000 0.745 185 L CB -0.920 41.193 42.059 0.090 0.000 0.894 185 L HN 0.287 nan 8.230 nan 0.000 0.432 186 A N -0.814 122.061 122.820 0.092 0.000 1.969 186 A HA -0.112 4.209 4.320 0.002 0.000 0.218 186 A C 2.214 179.842 177.584 0.073 0.000 1.169 186 A CA 1.594 53.673 52.037 0.071 0.000 0.635 186 A CB -0.896 18.128 19.000 0.039 0.000 0.810 186 A HN 0.511 nan 8.150 nan 0.000 0.445 187 L N -0.335 120.936 121.223 0.081 0.000 2.056 187 L HA 0.015 4.356 4.340 0.002 0.000 0.207 187 L C 2.641 179.565 176.870 0.090 0.000 1.078 187 L CA 1.946 56.842 54.840 0.093 0.000 0.749 187 L CB -0.776 41.335 42.059 0.087 0.000 0.901 187 L HN 0.329 nan 8.230 nan 0.000 0.433 188 A N -0.649 122.218 122.820 0.079 0.000 1.858 188 A HA -0.185 4.137 4.320 0.002 0.000 0.216 188 A C 2.153 179.782 177.584 0.075 0.000 1.190 188 A CA 1.912 53.988 52.037 0.066 0.000 0.617 188 A CB -0.997 18.041 19.000 0.064 0.000 0.827 188 A HN 0.384 nan 8.150 nan 0.000 0.443 189 L N -0.673 120.618 121.223 0.113 0.000 2.013 189 L HA -0.200 4.141 4.340 0.002 0.000 0.212 189 L C 2.416 179.349 176.870 0.105 0.000 1.073 189 L CA 2.545 57.480 54.840 0.158 0.000 0.753 189 L CB -1.317 40.867 42.059 0.209 0.000 0.890 189 L HN 0.695 nan 8.230 nan 0.000 0.432 190 H N -0.990 118.060 119.070 -0.033 0.000 2.357 190 H HA -0.048 4.509 4.556 0.002 0.000 0.301 190 H C 2.074 177.377 175.328 -0.042 0.000 1.082 190 H CA 1.622 57.620 56.048 -0.084 0.000 1.342 190 H CB -0.440 29.244 29.762 -0.130 0.000 1.389 190 H HN 0.277 nan 8.280 nan 0.000 0.511 191 G N 0.037 108.751 108.800 -0.143 0.000 2.446 191 G HA2 -0.275 3.686 3.960 0.002 0.000 0.217 191 G HA3 -0.275 3.686 3.960 0.002 0.000 0.217 191 G C 1.951 176.764 174.900 -0.145 0.000 1.168 191 G CA 1.211 46.210 45.100 -0.170 0.000 0.771 191 G HN 0.616 nan 8.290 nan 0.000 0.551 192 A N 0.261 123.035 122.820 -0.077 0.000 1.908 192 A HA 0.025 4.347 4.320 0.002 0.000 0.218 192 A C 2.377 179.897 177.584 -0.108 0.000 1.181 192 A CA 1.778 53.775 52.037 -0.067 0.000 0.627 192 A CB -0.476 18.516 19.000 -0.013 0.000 0.818 192 A HN 0.413 nan 8.150 nan 0.000 0.445 193 L N -0.171 120.996 121.223 -0.092 0.000 2.027 193 L HA -0.089 4.252 4.340 0.002 0.000 0.206 193 L C 2.459 179.252 176.870 -0.128 0.000 1.074 193 L CA 1.854 56.635 54.840 -0.098 0.000 0.745 193 L CB -0.544 41.516 42.059 0.000 0.000 0.898 193 L HN 0.167 nan 8.230 nan 0.000 0.433 194 V N -0.410 119.396 119.914 -0.179 0.000 2.295 194 V HA -0.297 3.824 4.120 0.002 0.000 0.246 194 V C 2.539 178.559 176.094 -0.124 0.000 1.049 194 V CA 1.928 64.135 62.300 -0.154 0.000 1.024 194 V CB -0.571 31.118 31.823 -0.224 0.000 0.648 194 V HN 0.411 nan 8.190 nan 0.000 0.447 195 L N 0.819 121.965 121.223 -0.127 0.000 2.141 195 L HA -0.138 4.203 4.340 0.002 0.000 0.209 195 L C 2.683 179.491 176.870 -0.104 0.000 1.094 195 L CA 1.684 56.464 54.840 -0.100 0.000 0.763 195 L CB -0.664 41.343 42.059 -0.086 0.000 0.908 195 L HN 0.565 nan 8.230 nan 0.000 0.437 196 S N -0.162 115.458 115.700 -0.132 0.000 2.406 196 S HA -0.085 4.386 4.470 0.002 0.000 0.228 196 S C 2.126 176.646 174.600 -0.133 0.000 1.020 196 S CA 0.697 58.807 58.200 -0.151 0.000 0.965 196 S CB -0.266 62.787 63.200 -0.245 0.000 0.798 196 S HN 0.340 nan 8.310 nan 0.000 0.488 197 A N 1.904 124.651 122.820 -0.122 0.000 1.897 197 A HA 0.496 4.818 4.320 0.002 0.000 0.215 197 A C 2.464 179.985 177.584 -0.104 0.000 1.181 197 A CA 1.320 53.291 52.037 -0.110 0.000 0.620 197 A CB -1.280 17.674 19.000 -0.077 0.000 0.821 197 A HN 0.796 nan 8.150 nan 0.000 0.443 198 A N -0.148 122.620 122.820 -0.087 0.000 2.014 198 A HA -0.002 4.319 4.320 0.002 0.000 0.218 198 A C 0.730 178.273 177.584 -0.068 0.000 1.163 198 A CA 1.013 53.006 52.037 -0.073 0.000 0.652 198 A CB -0.390 18.572 19.000 -0.063 0.000 0.808 198 A HN 0.643 nan 8.150 nan 0.000 0.449 199 N N 0.719 119.376 118.700 -0.072 0.000 2.851 199 N HA 0.307 5.048 4.740 0.002 0.000 0.248 199 N C -2.896 172.574 175.510 -0.068 0.000 1.221 199 N CA -1.308 51.705 53.050 -0.061 0.000 0.847 199 N CB 1.797 40.252 38.487 -0.053 0.000 1.150 199 N HN 0.315 nan 8.380 nan 0.000 0.507 200 P HA 0.082 nan 4.420 nan 0.000 0.289 200 P C -0.349 176.924 177.300 -0.046 0.000 1.299 200 P CA -0.280 62.780 63.100 -0.067 0.000 0.766 200 P CB 0.978 32.630 31.700 -0.080 0.000 1.226 201 E N -0.236 119.943 120.200 -0.034 0.000 2.437 201 E HA -0.021 4.330 4.350 0.002 0.000 0.263 201 E C 0.489 177.077 176.600 -0.021 0.000 1.030 201 E CA 0.109 56.495 56.400 -0.022 0.000 0.934 201 E CB 0.229 29.922 29.700 -0.011 0.000 0.943 201 E HN 0.251 nan 8.360 nan 0.000 0.444 202 K N 1.090 121.480 120.400 -0.017 0.000 2.472 202 K HA -0.045 4.276 4.320 0.002 0.000 0.280 202 K C 0.732 177.324 176.600 -0.013 0.000 1.028 202 K CA 1.065 57.342 56.287 -0.016 0.000 1.045 202 K CB -0.015 32.477 32.500 -0.012 0.000 0.902 202 K HN 0.765 nan 8.250 nan 0.000 0.478 203 G N 3.167 111.958 108.800 -0.015 0.000 2.194 203 G HA2 -0.240 3.721 3.960 0.002 0.000 0.236 203 G HA3 -0.240 3.721 3.960 0.002 0.000 0.236 203 G C -0.156 174.736 174.900 -0.014 0.000 0.987 203 G CA 0.002 45.095 45.100 -0.012 0.000 0.635 203 G HN 0.583 nan 8.290 nan 0.000 0.520 204 K N 0.874 121.262 120.400 -0.019 0.000 2.098 204 K HA 0.456 4.778 4.320 0.002 0.000 0.257 204 K C 0.414 176.994 176.600 -0.033 0.000 0.999 204 K CA -0.568 55.706 56.287 -0.022 0.000 0.924 204 K CB 1.033 33.519 32.500 -0.024 0.000 1.028 204 K HN 0.394 nan 8.250 nan 0.000 0.466 205 E N 1.349 121.527 120.200 -0.035 0.000 2.404 205 E HA -0.007 4.344 4.350 0.002 0.000 0.261 205 E C -0.015 176.538 176.600 -0.080 0.000 1.074 205 E CA -0.107 56.266 56.400 -0.046 0.000 0.917 205 E CB 0.642 30.320 29.700 -0.036 0.000 0.965 205 E HN 0.341 nan 8.360 nan 0.000 0.433 206 M N 2.027 121.579 119.600 -0.079 0.000 2.249 206 M HA 0.009 4.491 4.480 0.002 0.000 0.340 206 M C -0.043 176.158 176.300 -0.165 0.000 1.166 206 M CA 0.214 55.453 55.300 -0.102 0.000 1.115 206 M CB 0.423 32.980 32.600 -0.071 0.000 1.606 206 M HN 0.273 nan 8.290 nan 0.000 0.448 207 R N 1.658 122.021 120.500 -0.229 0.000 2.577 207 R HA 0.410 4.752 4.340 0.002 0.000 0.269 207 R C -0.227 175.950 176.300 -0.205 0.000 1.084 207 R CA -0.200 55.651 56.100 -0.415 0.000 1.163 207 R CB 0.768 30.806 30.300 -0.437 0.000 1.100 207 R HN 0.772 nan 8.270 nan 0.000 0.547 208 T N -1.655 112.823 114.554 -0.128 0.000 2.944 208 T HA 0.354 4.705 4.350 0.002 0.000 0.284 208 T C -1.853 172.899 174.700 0.086 0.000 1.010 208 T CA -1.904 60.221 62.100 0.041 0.000 1.025 208 T CB 1.352 70.295 68.868 0.125 0.000 1.079 208 T HN 0.258 nan 8.240 nan 0.000 0.516 209 P HA -0.080 nan 4.420 nan 0.000 0.218 209 P C 0.542 177.894 177.300 0.086 0.000 1.146 209 P CA 1.066 64.204 63.100 0.063 0.000 0.813 209 P CB -0.073 31.650 31.700 0.039 0.000 0.778 210 D N -2.464 117.999 120.400 0.105 0.000 2.144 210 D HA -0.152 4.489 4.640 0.002 0.000 0.200 210 D C 1.873 178.235 176.300 0.102 0.000 0.978 210 D CA 0.933 54.981 54.000 0.081 0.000 0.833 210 D CB -0.545 40.289 40.800 0.057 0.000 0.961 210 D HN 0.376 nan 8.370 nan 0.000 0.470 211 H N 0.546 119.643 119.070 0.045 0.000 2.357 211 H HA -0.041 4.517 4.556 0.002 0.000 0.301 211 H C 1.819 177.216 175.328 0.116 0.000 1.082 211 H CA 1.003 57.093 56.048 0.069 0.000 1.342 211 H CB 0.244 30.035 29.762 0.048 0.000 1.389 211 H HN 0.322 nan 8.280 nan 0.000 0.511 212 E N 0.645 120.978 120.200 0.221 0.000 2.058 212 E HA -0.166 4.185 4.350 0.002 0.000 0.194 212 E C 1.795 178.533 176.600 0.229 0.000 0.997 212 E CA 1.144 57.663 56.400 0.199 0.000 0.801 212 E CB 0.033 29.797 29.700 0.107 0.000 0.746 212 E HN 0.461 nan 8.360 nan 0.000 0.450 213 D N 0.128 120.609 120.400 0.135 0.000 2.117 213 D HA -0.107 4.534 4.640 0.002 0.000 0.197 213 D C 2.009 178.377 176.300 0.113 0.000 0.987 213 D CA 1.341 55.396 54.000 0.092 0.000 0.829 213 D CB -0.368 40.449 40.800 0.029 0.000 0.961 213 D HN 0.135 nan 8.370 nan 0.000 0.460 214 T N 0.664 115.281 114.554 0.104 0.000 2.777 214 T HA -0.123 4.228 4.350 0.002 0.000 0.266 214 T C 1.706 176.465 174.700 0.098 0.000 1.040 214 T CA 0.479 62.617 62.100 0.064 0.000 1.141 214 T CB -0.431 68.442 68.868 0.010 0.000 0.868 214 T HN 0.106 nan 8.240 nan 0.000 0.444 215 F N 1.198 121.193 119.950 0.074 0.000 2.069 215 F HA -0.090 4.438 4.527 0.003 0.000 0.298 215 F C 1.831 177.663 175.800 0.053 0.000 1.113 215 F CA 1.150 59.192 58.000 0.071 0.000 1.214 215 F CB -0.551 38.521 39.000 0.120 0.000 0.978 215 F HN 0.082 nan 8.300 nan 0.000 0.474 216 F N 0.435 120.357 119.950 -0.047 0.000 2.234 216 F HA -0.064 4.464 4.527 0.002 0.000 0.299 216 F C 2.553 178.261 175.800 -0.153 0.000 1.087 216 F CA 1.344 59.258 58.000 -0.142 0.000 1.340 216 F CB -0.469 38.534 39.000 0.006 0.000 1.031 216 F HN -0.172 nan 8.300 nan 0.000 0.500 217 R N 0.616 121.135 120.500 0.032 0.000 2.070 217 R HA -0.155 4.186 4.340 0.002 0.000 0.233 217 R C 1.983 178.227 176.300 -0.093 0.000 1.137 217 R CA 1.910 58.006 56.100 -0.006 0.000 0.945 217 R CB -0.688 29.617 30.300 0.009 0.000 0.845 217 R HN 0.119 nan 8.270 nan 0.000 0.430 218 D N -0.085 120.227 120.400 -0.147 0.000 2.123 218 D HA -0.174 4.467 4.640 0.002 0.000 0.196 218 D C 1.779 177.921 176.300 -0.265 0.000 0.992 218 D CA 1.029 54.921 54.000 -0.181 0.000 0.833 218 D CB -0.193 40.502 40.800 -0.175 0.000 0.954 218 D HN 0.102 nan 8.370 nan 0.000 0.455 219 L N -0.151 120.797 121.223 -0.460 0.000 2.023 219 L HA -0.038 4.303 4.340 0.002 0.000 0.205 219 L C 1.946 178.599 176.870 -0.362 0.000 1.073 219 L CA 1.430 55.957 54.840 -0.523 0.000 0.745 219 L CB -0.118 41.385 42.059 -0.928 0.000 0.900 219 L HN -0.081 nan 8.230 nan 0.000 0.435 220 V N -1.092 118.620 119.914 -0.336 0.000 3.556 220 V HA 0.419 4.540 4.120 0.002 0.000 0.287 220 V C 1.186 177.263 176.094 -0.028 0.000 1.422 220 V CA 0.618 62.820 62.300 -0.164 0.000 1.038 220 V CB 0.365 32.084 31.823 -0.174 0.000 0.850 220 V HN 0.733 nan 8.190 nan 0.000 0.437 221 G N 0.213 109.005 108.800 -0.015 0.000 2.132 221 G HA2 -0.279 3.682 3.960 0.002 0.000 0.234 221 G HA3 -0.279 3.682 3.960 0.002 0.000 0.234 221 G C -0.267 174.744 174.900 0.185 0.000 0.989 221 G CA 0.476 45.608 45.100 0.054 0.000 0.676 221 G HN 0.931 nan 8.290 nan 0.000 0.522 222 Y N -0.322 120.016 120.300 0.064 0.000 2.604 222 Y HA 0.631 5.183 4.550 0.002 0.000 0.331 222 Y C -1.092 174.917 175.900 0.181 0.000 1.158 222 Y CA -0.730 57.427 58.100 0.096 0.000 1.056 222 Y CB 1.510 40.019 38.460 0.082 0.000 1.330 222 Y HN 0.641 nan 8.280 nan 0.000 0.457 223 S N 5.558 120.840 115.700 -0.697 0.000 2.672 223 S HA 0.416 4.887 4.470 0.002 0.000 0.291 223 S C 0.105 174.112 174.600 -0.988 0.000 1.145 223 S CA -0.639 57.232 58.200 -0.548 0.000 1.013 223 S CB 0.891 63.960 63.200 -0.218 0.000 1.017 223 S HN 0.841 nan 8.310 nan 0.000 0.487 224 I N 4.274 124.419 120.570 -0.708 0.000 2.928 224 I HA 0.268 4.440 4.170 0.002 0.000 0.266 224 I C 0.933 176.911 176.117 -0.232 0.000 1.234 224 I CA 1.400 62.459 61.300 -0.401 0.000 1.483 224 I CB -0.357 37.587 38.000 -0.093 0.000 1.097 224 I HN 1.000 nan 8.210 nan 0.000 0.455 225 G N -0.294 108.370 108.800 -0.226 0.000 2.603 225 G HA2 -0.256 3.706 3.960 0.002 0.000 0.686 225 G HA3 -0.256 3.706 3.960 0.002 0.000 0.686 225 G C 0.410 175.250 174.900 -0.101 0.000 1.286 225 G CA -0.113 44.910 45.100 -0.127 0.000 0.871 225 G HN 0.223 nan 8.290 nan 0.000 0.568 226 T N -1.240 113.293 114.554 -0.035 0.000 2.812 226 T HA 0.029 4.380 4.350 0.002 0.000 0.264 226 T C 2.490 177.238 174.700 0.081 0.000 1.042 226 T CA 2.045 64.162 62.100 0.029 0.000 1.140 226 T CB -0.145 68.762 68.868 0.065 0.000 0.870 226 T HN 1.131 nan 8.240 nan 0.000 0.445 227 L N 2.326 123.572 121.223 0.038 0.000 2.027 227 L HA 0.277 4.618 4.340 0.002 0.000 0.206 227 L C 2.743 179.614 176.870 0.003 0.000 1.074 227 L CA 2.089 56.953 54.840 0.040 0.000 0.745 227 L CB -1.325 40.736 42.059 0.003 0.000 0.898 227 L HN 0.356 nan 8.230 nan 0.000 0.433 228 G N -0.249 108.527 108.800 -0.040 0.000 2.469 228 G HA2 -0.346 3.615 3.960 0.002 0.000 0.219 228 G HA3 -0.346 3.615 3.960 0.002 0.000 0.219 228 G C 1.612 176.435 174.900 -0.128 0.000 1.150 228 G CA 1.150 46.215 45.100 -0.060 0.000 0.763 228 G HN 0.443 nan 8.290 nan 0.000 0.561 229 I N 0.269 120.688 120.570 -0.252 0.000 2.493 229 I HA -0.023 4.148 4.170 0.002 0.000 0.254 229 I C 2.351 178.156 176.117 -0.520 0.000 1.160 229 I CA 1.114 62.160 61.300 -0.423 0.000 1.445 229 I CB -0.329 37.310 38.000 -0.601 0.000 1.086 229 I HN 0.309 nan 8.210 nan 0.000 0.433 230 H N -0.753 118.164 119.070 -0.255 0.000 2.403 230 H HA 0.068 4.625 4.556 0.002 0.000 0.298 230 H C 2.329 177.569 175.328 -0.145 0.000 1.059 230 H CA 1.075 56.993 56.048 -0.218 0.000 1.363 230 H CB -0.049 29.602 29.762 -0.184 0.000 1.410 230 H HN 0.139 nan 8.280 nan 0.000 0.528 231 R N 0.159 120.649 120.500 -0.018 0.000 2.081 231 R HA -0.121 4.220 4.340 0.002 0.000 0.235 231 R C 2.020 178.295 176.300 -0.042 0.000 1.131 231 R CA 1.072 57.156 56.100 -0.027 0.000 0.960 231 R CB -0.334 29.955 30.300 -0.018 0.000 0.856 231 R HN 0.194 nan 8.270 nan 0.000 0.436 232 L N -0.080 121.104 121.223 -0.065 0.000 2.027 232 L HA 0.004 4.345 4.340 0.002 0.000 0.206 232 L C 2.067 178.904 176.870 -0.055 0.000 1.074 232 L CA 2.266 57.077 54.840 -0.049 0.000 0.745 232 L CB -1.094 40.931 42.059 -0.057 0.000 0.898 232 L HN 0.231 nan 8.230 nan 0.000 0.433 233 G N -0.296 108.447 108.800 -0.094 0.000 2.459 233 G HA2 -0.319 3.642 3.960 0.002 0.000 0.217 233 G HA3 -0.319 3.642 3.960 0.002 0.000 0.217 233 G C 1.595 176.462 174.900 -0.055 0.000 1.183 233 G CA 1.087 46.145 45.100 -0.070 0.000 0.776 233 G HN 0.416 nan 8.290 nan 0.000 0.552 234 L N 0.278 121.470 121.223 -0.053 0.000 2.012 234 L HA 0.028 4.369 4.340 0.002 0.000 0.210 234 L C 2.504 179.302 176.870 -0.120 0.000 1.073 234 L CA 1.412 56.214 54.840 -0.064 0.000 0.748 234 L CB -0.497 41.545 42.059 -0.027 0.000 0.891 234 L HN 0.171 nan 8.230 nan 0.000 0.431 235 L N -0.880 120.283 121.223 -0.100 0.000 2.046 235 L HA -0.214 4.127 4.340 0.002 0.000 0.208 235 L C 2.485 179.245 176.870 -0.183 0.000 1.077 235 L CA 1.972 56.733 54.840 -0.133 0.000 0.747 235 L CB -0.626 41.395 42.059 -0.064 0.000 0.896 235 L HN 0.384 nan 8.230 nan 0.000 0.432 236 L N -0.996 120.169 121.223 -0.096 0.000 2.027 236 L HA -0.188 4.153 4.340 0.002 0.000 0.206 236 L C 2.604 179.361 176.870 -0.188 0.000 1.074 236 L CA 1.136 55.944 54.840 -0.052 0.000 0.745 236 L CB -0.620 41.499 42.059 0.100 0.000 0.898 236 L HN 0.190 nan 8.230 nan 0.000 0.433 237 S N 0.202 115.801 115.700 -0.169 0.000 2.359 237 S HA -0.173 4.298 4.470 0.002 0.000 0.224 237 S C 1.890 176.319 174.600 -0.286 0.000 1.035 237 S CA 1.373 59.445 58.200 -0.212 0.000 1.018 237 S CB -0.300 62.830 63.200 -0.115 0.000 0.876 237 S HN 0.159 nan 8.310 nan 0.000 0.448 238 L N 1.373 122.402 121.223 -0.324 0.000 2.141 238 L HA 0.037 4.379 4.340 0.002 0.000 0.209 238 L C 2.422 179.114 176.870 -0.296 0.000 1.094 238 L CA 1.304 55.878 54.840 -0.442 0.000 0.763 238 L CB -0.850 40.723 42.059 -0.810 0.000 0.908 238 L HN 0.179 nan 8.230 nan 0.000 0.437 239 S N -0.694 114.757 115.700 -0.415 0.000 2.387 239 S HA -0.090 4.382 4.470 0.002 0.000 0.226 239 S C 2.209 176.624 174.600 -0.309 0.000 1.026 239 S CA 0.869 58.769 58.200 -0.501 0.000 0.972 239 S CB -0.338 62.084 63.200 -1.297 0.000 0.814 239 S HN 0.485 nan 8.310 nan 0.000 0.477 240 A N 1.269 123.839 122.820 -0.418 0.000 1.892 240 A HA -0.096 4.225 4.320 0.002 0.000 0.218 240 A C 2.314 179.804 177.584 -0.156 0.000 1.188 240 A CA 1.764 53.570 52.037 -0.385 0.000 0.631 240 A CB -0.913 17.369 19.000 -1.197 0.000 0.822 240 A HN 0.358 nan 8.150 nan 0.000 0.447 241 V N -1.476 118.375 119.914 -0.106 0.000 2.453 241 V HA -0.164 3.957 4.120 0.002 0.000 0.247 241 V C 2.225 178.412 176.094 0.155 0.000 1.048 241 V CA 1.758 64.129 62.300 0.119 0.000 1.049 241 V CB -0.917 30.998 31.823 0.154 0.000 0.672 241 V HN 0.625 nan 8.190 nan 0.000 0.457 242 F N 0.741 120.705 119.950 0.022 0.000 2.095 242 F HA -0.236 4.292 4.527 0.002 0.000 0.298 242 F C 2.003 177.665 175.800 -0.230 0.000 1.104 242 F CA 1.928 59.858 58.000 -0.116 0.000 1.232 242 F CB -0.421 38.442 39.000 -0.227 0.000 0.987 242 F HN 0.151 nan 8.300 nan 0.000 0.475 243 F N 0.158 120.141 119.950 0.056 0.000 2.259 243 F HA -0.117 4.411 4.527 0.002 0.000 0.298 243 F C 2.628 178.410 175.800 -0.030 0.000 1.088 243 F CA 1.342 59.334 58.000 -0.014 0.000 1.358 243 F CB -1.087 37.999 39.000 0.144 0.000 1.040 243 F HN -0.102 nan 8.300 nan 0.000 0.505 244 S N 0.206 116.028 115.700 0.204 0.000 2.353 244 S HA -0.263 4.208 4.470 0.002 0.000 0.222 244 S C 2.431 177.093 174.600 0.103 0.000 1.035 244 S CA 1.328 59.648 58.200 0.200 0.000 1.025 244 S CB -0.860 62.507 63.200 0.279 0.000 0.902 244 S HN 0.384 nan 8.310 nan 0.000 0.440 245 A N 1.175 123.998 122.820 0.006 0.000 1.908 245 A HA -0.084 4.238 4.320 0.002 0.000 0.218 245 A C 2.150 179.654 177.584 -0.135 0.000 1.181 245 A CA 1.580 53.588 52.037 -0.048 0.000 0.627 245 A CB -0.760 18.167 19.000 -0.121 0.000 0.818 245 A HN 0.415 nan 8.150 nan 0.000 0.445 246 L N 0.630 121.660 121.223 -0.322 0.000 2.083 246 L HA -0.184 4.157 4.340 0.002 0.000 0.209 246 L C 2.707 179.507 176.870 -0.117 0.000 1.083 246 L CA 2.397 57.047 54.840 -0.317 0.000 0.752 246 L CB -0.791 40.958 42.059 -0.517 0.000 0.899 246 L HN 0.678 nan 8.230 nan 0.000 0.433 247 C N -1.770 117.506 119.300 -0.039 0.000 2.435 247 C HA -0.079 4.383 4.460 0.002 0.000 0.279 247 C C 2.482 177.514 174.990 0.071 0.000 1.321 247 C CA 0.353 59.349 59.018 -0.038 0.000 1.752 247 C CB -1.003 26.730 27.740 -0.011 0.000 1.959 247 C HN 0.550 nan 8.230 nan 0.000 0.500 248 M N 0.781 120.460 119.600 0.133 0.000 2.160 248 M HA 0.098 4.579 4.480 0.002 0.000 0.264 248 M C 2.174 178.543 176.300 0.115 0.000 1.073 248 M CA 1.177 56.587 55.300 0.184 0.000 1.142 248 M CB -1.385 31.346 32.600 0.218 0.000 1.358 248 M HN 0.444 nan 8.290 nan 0.000 0.422 249 I N 1.508 122.115 120.570 0.061 0.000 2.423 249 I HA -0.252 3.919 4.170 0.002 0.000 0.254 249 I C 2.129 178.248 176.117 0.003 0.000 1.151 249 I CA 1.130 62.450 61.300 0.034 0.000 1.421 249 I CB -0.272 37.721 38.000 -0.012 0.000 1.079 249 I HN 0.332 nan 8.210 nan 0.000 0.431 250 I N -3.314 117.258 120.570 0.003 0.000 2.876 250 I HA 0.023 4.195 4.170 0.002 0.000 0.264 250 I C 0.576 176.695 176.117 0.004 0.000 1.204 250 I CA 0.295 61.596 61.300 0.001 0.000 1.485 250 I CB -1.078 36.937 38.000 0.026 0.000 1.103 250 I HN -0.058 nan 8.210 nan 0.000 0.446 251 T N 2.645 117.228 114.554 0.048 0.000 2.761 251 T HA 0.456 4.807 4.350 0.002 0.000 0.296 251 T C 1.058 175.672 174.700 -0.143 0.000 0.934 251 T CA 0.635 62.704 62.100 -0.051 0.000 1.091 251 T CB 1.062 69.974 68.868 0.074 0.000 0.896 251 T HN 0.689 nan 8.240 nan 0.000 0.515 252 G N 3.106 111.779 108.800 -0.211 0.000 2.225 252 G HA2 -0.344 3.618 3.960 0.002 0.000 0.254 252 G HA3 -0.344 3.618 3.960 0.002 0.000 0.254 252 G C 1.070 175.858 174.900 -0.188 0.000 0.988 252 G CA 0.981 46.046 45.100 -0.058 0.000 0.625 252 G HN 0.877 nan 8.290 nan 0.000 0.527 253 T N -1.420 112.962 114.554 -0.286 0.000 3.045 253 T HA 0.433 4.784 4.350 0.002 0.000 0.239 253 T C 2.428 176.896 174.700 -0.386 0.000 1.008 253 T CA 1.427 63.412 62.100 -0.191 0.000 1.143 253 T CB -0.193 68.620 68.868 -0.092 0.000 0.894 253 T HN 1.092 nan 8.240 nan 0.000 0.451 254 I N -4.376 115.901 120.570 -0.490 0.000 4.312 254 I HA 0.490 4.661 4.170 0.002 0.000 0.324 254 I C 0.571 176.286 176.117 -0.670 0.000 1.298 254 I CA -0.901 60.129 61.300 -0.451 0.000 1.231 254 I CB 0.505 38.434 38.000 -0.118 0.000 1.152 254 I HN 0.188 nan 8.210 nan 0.000 0.421 255 W N 2.047 122.829 121.300 -0.863 0.000 2.475 255 W HA 0.396 5.057 4.660 0.002 0.000 0.317 255 W C -1.116 174.891 176.519 -0.853 0.000 1.046 255 W CA -0.627 56.233 57.345 -0.808 0.000 1.215 255 W CB 1.791 30.670 29.460 -0.968 0.000 1.335 255 W HN 0.005 nan 8.180 nan 0.000 0.471 256 F N 1.420 120.881 119.950 -0.815 0.000 2.740 256 F HA 0.122 4.651 4.527 0.002 0.000 0.304 256 F C 1.228 176.811 175.800 -0.361 0.000 1.098 256 F CA -0.137 57.656 58.000 -0.345 0.000 1.258 256 F CB -0.039 38.795 39.000 -0.276 0.000 1.061 256 F HN 0.014 nan 8.300 nan 0.000 0.598 257 D N 0.195 120.141 120.400 -0.756 0.000 2.469 257 D HA 0.090 4.732 4.640 0.002 0.000 0.278 257 D C 0.225 176.635 176.300 0.184 0.000 1.231 257 D CA -0.187 53.620 54.000 -0.321 0.000 1.075 257 D CB 0.218 40.746 40.800 -0.452 0.000 1.121 257 D HN -0.098 nan 8.370 nan 0.000 0.571 258 Q N 0.048 120.016 119.800 0.280 0.000 2.262 258 Q HA -0.023 4.318 4.340 0.002 0.000 0.272 258 Q C 0.736 177.120 176.000 0.641 0.000 1.076 258 Q CA 0.186 56.234 55.803 0.407 0.000 0.905 258 Q CB 0.401 29.293 28.738 0.256 0.000 1.182 258 Q HN 0.525 nan 8.270 nan 0.000 0.390 259 W N 2.389 124.030 121.300 0.569 0.000 2.350 259 W HA -0.212 4.450 4.660 0.002 0.000 0.289 259 W C 2.021 178.722 176.519 0.303 0.000 1.215 259 W CA 0.781 58.286 57.345 0.266 0.000 1.236 259 W CB 0.067 29.550 29.460 0.039 0.000 1.130 259 W HN 0.536 nan 8.180 nan 0.000 0.541 260 V N 0.996 121.138 119.914 0.380 0.000 2.453 260 V HA -0.319 3.803 4.120 0.002 0.000 0.252 260 V C 1.550 177.826 176.094 0.304 0.000 1.068 260 V CA 2.513 64.782 62.300 -0.052 0.000 1.070 260 V CB -0.472 31.008 31.823 -0.573 0.000 0.664 260 V HN 0.081 nan 8.190 nan 0.000 0.461 261 D N -1.326 119.313 120.400 0.399 0.000 2.224 261 D HA -0.182 4.459 4.640 0.002 0.000 0.205 261 D C 1.552 178.142 176.300 0.483 0.000 0.965 261 D CA 1.310 55.556 54.000 0.410 0.000 0.852 261 D CB -0.375 40.688 40.800 0.437 0.000 0.947 261 D HN 0.792 nan 8.370 nan 0.000 0.494 262 W N 0.872 122.337 121.300 0.274 0.000 2.321 262 W HA -0.228 4.433 4.660 0.002 0.000 0.306 262 W C 1.448 178.054 176.519 0.146 0.000 1.217 262 W CA 1.298 58.652 57.345 0.015 0.000 1.257 262 W CB -0.709 28.481 29.460 -0.451 0.000 1.145 262 W HN -0.005 nan 8.180 nan 0.000 0.509 263 W N 0.519 121.941 121.300 0.203 0.000 2.468 263 W HA -0.160 4.502 4.660 0.002 0.000 0.262 263 W C 2.333 178.721 176.519 -0.218 0.000 1.241 263 W CA 0.933 58.231 57.345 -0.079 0.000 1.232 263 W CB -0.786 28.747 29.460 0.123 0.000 1.124 263 W HN -0.101 nan 8.180 nan 0.000 0.597 264 Q N 0.281 120.138 119.800 0.096 0.000 2.291 264 Q HA -0.192 4.149 4.340 0.002 0.000 0.206 264 Q C 2.079 178.059 176.000 -0.033 0.000 0.976 264 Q CA 1.502 57.333 55.803 0.046 0.000 0.875 264 Q CB -1.132 27.670 28.738 0.106 0.000 0.927 264 Q HN 0.721 nan 8.270 nan 0.000 0.450 265 W N -0.772 120.457 121.300 -0.118 0.000 2.374 265 W HA -0.187 4.474 4.660 0.002 0.000 0.288 265 W C 1.554 178.069 176.519 -0.007 0.000 1.218 265 W CA 0.381 57.651 57.345 -0.125 0.000 1.245 265 W CB -1.327 27.964 29.460 -0.283 0.000 1.126 265 W HN 0.229 nan 8.180 nan 0.000 0.545 266 W N 2.362 122.932 121.300 -1.217 0.000 2.379 266 W HA -0.177 4.485 4.660 0.002 0.000 0.307 266 W C 2.152 178.491 176.519 -0.300 0.000 1.200 266 W CA 2.297 59.043 57.345 -0.999 0.000 1.297 266 W CB -0.645 28.209 29.460 -1.011 0.000 1.140 266 W HN -0.247 nan 8.180 nan 0.000 0.507 267 V N 1.879 121.702 119.914 -0.152 0.000 2.287 267 V HA -0.285 3.837 4.120 0.002 0.000 0.248 267 V C 2.103 178.134 176.094 -0.105 0.000 1.053 267 V CA 1.902 64.105 62.300 -0.161 0.000 1.027 267 V CB -0.859 30.927 31.823 -0.062 0.000 0.646 267 V HN -0.026 nan 8.190 nan 0.000 0.447 268 K N 0.150 120.500 120.400 -0.083 0.000 2.522 268 K HA 0.153 4.474 4.320 0.002 0.000 0.194 268 K C 0.156 176.654 176.600 -0.171 0.000 1.026 268 K CA -0.191 56.051 56.287 -0.074 0.000 1.119 268 K CB -0.510 31.978 32.500 -0.020 0.000 0.856 268 K HN 0.231 nan 8.250 nan 0.000 0.513 269 L N 2.196 123.224 121.223 -0.325 0.000 2.534 269 L HA 0.051 4.393 4.340 0.002 0.000 0.271 269 L C -1.429 174.803 176.870 -1.062 0.000 1.178 269 L CA -1.511 52.857 54.840 -0.786 0.000 0.907 269 L CB 0.544 41.834 42.059 -1.282 0.000 1.164 269 L HN -0.043 nan 8.230 nan 0.000 0.482 270 P HA -0.223 nan 4.420 nan 0.000 0.216 270 P C 1.146 178.310 177.300 -0.226 0.000 1.154 270 P CA 1.834 64.773 63.100 -0.269 0.000 0.865 270 P CB -0.101 31.567 31.700 -0.053 0.000 0.789 271 W N -0.320 120.799 121.300 -0.302 0.000 2.363 271 W HA -0.113 4.549 4.660 0.002 0.000 0.296 271 W C 1.428 177.866 176.519 -0.135 0.000 1.212 271 W CA 0.838 58.028 57.345 -0.259 0.000 1.260 271 W CB -2.023 27.218 29.460 -0.365 0.000 1.131 271 W HN 0.097 nan 8.180 nan 0.000 0.530 272 W N -0.612 120.440 121.300 -0.413 0.000 3.107 272 W HA 0.601 5.263 4.660 0.002 0.000 0.293 272 W C 1.898 178.269 176.519 -0.247 0.000 1.239 272 W CA -0.566 56.632 57.345 -0.245 0.000 1.653 272 W CB -1.480 27.817 29.460 -0.272 0.000 1.068 272 W HN -0.012 nan 8.180 nan 0.000 0.615 273 A N 2.153 125.014 122.820 0.069 0.000 2.009 273 A HA -0.276 4.045 4.320 0.002 0.000 0.222 273 A C 1.640 179.227 177.584 0.005 0.000 1.175 273 A CA 2.164 54.209 52.037 0.013 0.000 0.651 273 A CB -0.801 18.157 19.000 -0.070 0.000 0.815 273 A HN 0.474 nan 8.150 nan 0.000 0.459 274 N N -0.945 117.763 118.700 0.014 0.000 2.235 274 N HA 0.251 4.992 4.740 0.002 0.000 0.231 274 N C -0.446 175.080 175.510 0.026 0.000 1.177 274 N CA -0.081 52.977 53.050 0.013 0.000 0.874 274 N CB 0.655 39.148 38.487 0.010 0.000 1.097 274 N HN 0.425 nan 8.380 nan 0.000 0.518 275 I N 2.734 123.330 120.570 0.043 0.000 2.441 275 I HA 0.173 4.344 4.170 0.002 0.000 0.287 275 I C -1.970 174.159 176.117 0.021 0.000 1.049 275 I CA -1.442 59.886 61.300 0.046 0.000 1.381 275 I CB 0.626 38.675 38.000 0.081 0.000 1.409 275 I HN -0.278 nan 8.210 nan 0.000 0.523 276 P HA 0.422 nan 4.420 nan 0.000 0.274 276 P C -0.076 177.225 177.300 0.002 0.000 1.231 276 P CA 0.102 63.206 63.100 0.006 0.000 0.790 276 P CB 0.935 32.639 31.700 0.008 0.000 0.951 277 G N -0.330 108.466 108.800 -0.006 0.000 2.479 277 G HA2 0.452 4.414 3.960 0.002 0.000 0.686 277 G HA3 0.452 4.414 3.960 0.002 0.000 0.686 277 G C -0.078 174.809 174.900 -0.022 0.000 1.295 277 G CA 0.128 45.222 45.100 -0.010 0.000 0.922 277 G HN 0.975 nan 8.290 nan 0.000 0.582 278 G N -0.930 107.857 108.800 -0.022 0.000 2.528 278 G HA2 0.002 3.963 3.960 0.002 0.000 0.262 278 G HA3 0.002 3.963 3.960 0.002 0.000 0.262 278 G C 1.021 175.904 174.900 -0.029 0.000 1.200 278 G CA 0.765 45.846 45.100 -0.031 0.000 0.951 278 G HN 1.605 nan 8.290 nan 0.000 0.566 279 I N 0.949 121.496 120.570 -0.037 0.000 2.494 279 I HA 0.071 4.243 4.170 0.002 0.000 0.250 279 I C 1.655 177.756 176.117 -0.027 0.000 1.112 279 I CA 1.236 62.519 61.300 -0.029 0.000 1.438 279 I CB -0.924 37.057 38.000 -0.031 0.000 1.111 279 I HN 0.420 nan 8.210 nan 0.000 0.431 280 N N 1.336 120.012 118.700 -0.041 0.000 2.380 280 N HA 0.351 5.092 4.740 0.002 0.000 0.255 280 N C 0.384 175.875 175.510 -0.032 0.000 1.158 280 N CA 0.205 53.234 53.050 -0.036 0.000 0.878 280 N CB 1.484 39.941 38.487 -0.050 0.000 1.138 280 N HN 0.357 nan 8.380 nan 0.000 0.509 281 G N 0.000 108.785 108.800 -0.024 0.000 5.446 281 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 281 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 281 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925