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 1zud_1_3 DATA FIRST_RESID 1 DATA SEQUENCE MNDRDFMRYS RQILLDDIAL DGQQKLLDSQ VLIIGLGGLG TPAALYLAGA DATA SEQUENCE GVGTLVLADD DDVHLSNLQR QILFTTEDID RPKSQVSQQR LTQLNPDIQL DATA SEQUENCE TALQQRLTGE ALKDAVARAD VVLDCTDNMA TRQEINAACV ALNTPLITAS DATA SEQUENCE AVGFGGQLMV LTPPWEQGCY RCLWPDNQEP XXXXXTAGVV GPVVGVMGTL DATA SEQUENCE QALEAIKLLS GIETPAGELR LFDGKSSQWR SLALRRASGC PVCGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.362 176.300 0.103 0.000 1.140 1 M CA 0.000 55.365 55.300 0.109 0.000 0.988 1 M CB 0.000 32.701 32.600 0.168 0.000 1.302 2 N N -0.237 118.528 118.700 0.108 0.000 2.538 2 N HA 0.456 5.196 4.740 0.001 0.000 0.292 2 N C -0.372 175.208 175.510 0.118 0.000 1.262 2 N CA -0.154 52.947 53.050 0.083 0.000 0.976 2 N CB 0.300 38.823 38.487 0.060 0.000 1.161 2 N HN 0.656 nan 8.380 nan 0.000 0.598 3 D N -1.001 119.449 120.400 0.083 0.000 2.178 3 D HA -0.115 4.525 4.640 0.001 0.000 0.201 3 D C 1.638 178.010 176.300 0.121 0.000 0.980 3 D CA 1.062 55.127 54.000 0.107 0.000 0.842 3 D CB -0.136 40.695 40.800 0.051 0.000 0.948 3 D HN 0.576 nan 8.370 nan 0.000 0.472 4 R N 0.530 121.069 120.500 0.064 0.000 2.075 4 R HA -0.112 4.228 4.340 0.001 0.000 0.232 4 R C 1.230 177.516 176.300 -0.024 0.000 1.126 4 R CA 1.276 57.385 56.100 0.014 0.000 0.963 4 R CB 0.113 30.410 30.300 -0.005 0.000 0.858 4 R HN 0.024 nan 8.270 nan 0.000 0.435 5 D N -0.017 120.404 120.400 0.035 0.000 2.117 5 D HA -0.197 4.443 4.640 0.001 0.000 0.197 5 D C 1.573 177.920 176.300 0.078 0.000 0.987 5 D CA 1.052 55.074 54.000 0.035 0.000 0.829 5 D CB -0.329 40.636 40.800 0.275 0.000 0.961 5 D HN 0.201 nan 8.370 nan 0.000 0.460 6 F N 0.894 120.873 119.950 0.050 0.000 2.126 6 F HA -0.235 4.292 4.527 0.001 0.000 0.299 6 F C 2.302 178.110 175.800 0.012 0.000 1.096 6 F CA 1.236 59.272 58.000 0.060 0.000 1.255 6 F CB 0.031 39.053 39.000 0.038 0.000 0.997 6 F HN -0.162 nan 8.300 nan 0.000 0.479 7 M N -0.156 119.421 119.600 -0.038 0.000 2.132 7 M HA -0.155 4.326 4.480 0.001 0.000 0.263 7 M C 2.343 178.520 176.300 -0.206 0.000 1.065 7 M CA 1.522 56.758 55.300 -0.107 0.000 1.122 7 M CB -1.318 31.268 32.600 -0.023 0.000 1.365 7 M HN 0.185 nan 8.290 nan 0.000 0.411 8 R N -0.225 120.097 120.500 -0.296 0.000 2.081 8 R HA -0.179 4.161 4.340 0.001 0.000 0.235 8 R C 1.274 177.302 176.300 -0.454 0.000 1.131 8 R CA 1.692 57.521 56.100 -0.452 0.000 0.960 8 R CB -0.223 29.639 30.300 -0.730 0.000 0.856 8 R HN 0.377 nan 8.270 nan 0.000 0.436 9 Y N 0.736 120.960 120.300 -0.126 0.000 2.493 9 Y HA 0.089 4.639 4.550 0.001 0.000 0.275 9 Y C 2.222 177.993 175.900 -0.216 0.000 1.183 9 Y CA -0.019 57.999 58.100 -0.137 0.000 1.258 9 Y CB 0.440 38.835 38.460 -0.108 0.000 1.108 9 Y HN 0.232 nan 8.280 nan 0.000 0.521 10 S N 0.439 116.022 115.700 -0.195 0.000 2.374 10 S HA -0.239 4.231 4.470 0.001 0.000 0.227 10 S C 1.938 176.450 174.600 -0.146 0.000 1.037 10 S CA 1.008 59.033 58.200 -0.291 0.000 1.024 10 S CB -0.146 62.881 63.200 -0.289 0.000 0.861 10 S HN 0.332 nan 8.310 nan 0.000 0.456 11 R N 1.051 121.507 120.500 -0.073 0.000 2.235 11 R HA 0.167 4.507 4.340 0.001 0.000 0.213 11 R C 2.347 178.633 176.300 -0.024 0.000 1.059 11 R CA 1.088 57.163 56.100 -0.040 0.000 0.997 11 R CB -0.722 29.566 30.300 -0.021 0.000 0.884 11 R HN 0.741 nan 8.270 nan 0.000 0.462 12 Q N 0.108 119.900 119.800 -0.014 0.000 2.226 12 Q HA 0.129 4.470 4.340 0.001 0.000 0.199 12 Q C 1.951 177.934 176.000 -0.027 0.000 0.945 12 Q CA 0.394 56.191 55.803 -0.009 0.000 0.861 12 Q CB 0.227 28.974 28.738 0.015 0.000 0.953 12 Q HN 0.191 nan 8.270 nan 0.000 0.490 13 I N 0.738 121.278 120.570 -0.049 0.000 2.454 13 I HA -0.238 3.932 4.170 0.001 0.000 0.254 13 I C 1.462 177.564 176.117 -0.025 0.000 1.156 13 I CA 0.386 61.655 61.300 -0.052 0.000 1.433 13 I CB -0.008 37.912 38.000 -0.134 0.000 1.082 13 I HN 0.273 nan 8.210 nan 0.000 0.432 14 L N 0.348 121.550 121.223 -0.035 0.000 2.265 14 L HA -0.034 4.306 4.340 0.001 0.000 0.215 14 L C 0.994 177.863 176.870 -0.003 0.000 1.117 14 L CA 1.241 56.075 54.840 -0.009 0.000 0.782 14 L CB -0.833 41.216 42.059 -0.016 0.000 0.914 14 L HN 0.137 nan 8.230 nan 0.000 0.441 15 L N 0.293 121.510 121.223 -0.010 0.000 2.361 15 L HA 0.039 4.379 4.340 0.001 0.000 0.278 15 L C 1.313 178.180 176.870 -0.005 0.000 1.113 15 L CA -0.416 54.418 54.840 -0.010 0.000 0.849 15 L CB 0.488 42.536 42.059 -0.017 0.000 1.155 15 L HN 0.041 nan 8.230 nan 0.000 0.452 16 D N 0.883 121.281 120.400 -0.003 0.000 2.221 16 D HA -0.181 4.459 4.640 0.001 0.000 0.204 16 D C 1.392 177.688 176.300 -0.006 0.000 0.982 16 D CA 1.179 55.179 54.000 0.000 0.000 0.857 16 D CB 0.130 40.931 40.800 0.000 0.000 0.934 16 D HN 0.508 nan 8.370 nan 0.000 0.475 17 D N -0.353 120.039 120.400 -0.012 0.000 2.263 17 D HA -0.090 4.550 4.640 0.001 0.000 0.208 17 D C 1.777 178.065 176.300 -0.020 0.000 0.971 17 D CA 0.562 54.552 54.000 -0.018 0.000 0.867 17 D CB 0.485 41.270 40.800 -0.024 0.000 0.929 17 D HN 0.259 nan 8.370 nan 0.000 0.492 18 I N 0.118 120.677 120.570 -0.019 0.000 3.523 18 I HA 0.148 4.318 4.170 0.001 0.000 0.244 18 I C 1.351 177.461 176.117 -0.012 0.000 1.110 18 I CA 0.536 61.822 61.300 -0.023 0.000 1.517 18 I CB -1.007 36.974 38.000 -0.031 0.000 1.505 18 I HN -0.084 nan 8.210 nan 0.000 0.460 19 A N 1.011 123.830 122.820 -0.002 0.000 6.219 19 A HA -0.270 4.050 4.320 0.001 0.000 0.263 19 A C 1.171 178.776 177.584 0.036 0.000 2.100 19 A CA 1.155 53.205 52.037 0.022 0.000 0.709 19 A CB -1.521 17.494 19.000 0.024 0.000 1.081 19 A HN 0.321 nan 8.150 nan 0.000 0.372 20 L N -1.261 120.006 121.223 0.072 0.000 2.056 20 L HA -0.122 4.218 4.340 0.001 0.000 0.207 20 L C 2.157 179.054 176.870 0.046 0.000 1.078 20 L CA 1.805 56.702 54.840 0.095 0.000 0.749 20 L CB -0.585 41.550 42.059 0.127 0.000 0.901 20 L HN 0.789 nan 8.230 nan 0.000 0.433 21 D N 0.114 120.530 120.400 0.027 0.000 2.097 21 D HA -0.141 4.500 4.640 0.001 0.000 0.195 21 D C 2.085 178.380 176.300 -0.009 0.000 0.989 21 D CA 1.615 55.620 54.000 0.008 0.000 0.827 21 D CB -0.226 40.576 40.800 0.004 0.000 0.966 21 D HN 0.337 nan 8.370 nan 0.000 0.456 22 G N 0.326 109.117 108.800 -0.015 0.000 2.408 22 G HA2 -0.284 3.676 3.960 0.001 0.000 0.217 22 G HA3 -0.284 3.676 3.960 0.001 0.000 0.217 22 G C 1.632 176.497 174.900 -0.058 0.000 1.150 22 G CA 0.678 45.757 45.100 -0.034 0.000 0.776 22 G HN 0.204 nan 8.290 nan 0.000 0.542 23 Q N -0.041 119.722 119.800 -0.061 0.000 2.119 23 Q HA -0.080 4.260 4.340 0.001 0.000 0.201 23 Q C 2.505 178.436 176.000 -0.114 0.000 0.972 23 Q CA 1.813 57.542 55.803 -0.124 0.000 0.847 23 Q CB -0.398 28.280 28.738 -0.099 0.000 0.903 23 Q HN 0.474 nan 8.270 nan 0.000 0.433 24 Q N 0.256 120.027 119.800 -0.048 0.000 2.124 24 Q HA -0.110 4.230 4.340 0.001 0.000 0.202 24 Q C 1.602 177.577 176.000 -0.043 0.000 0.977 24 Q CA 1.871 57.655 55.803 -0.032 0.000 0.850 24 Q CB -0.000 28.737 28.738 -0.002 0.000 0.901 24 Q HN 0.402 nan 8.270 nan 0.000 0.429 25 K N -0.338 120.037 120.400 -0.043 0.000 2.057 25 K HA -0.098 4.222 4.320 0.001 0.000 0.207 25 K C 2.100 178.666 176.600 -0.056 0.000 1.049 25 K CA 1.351 57.614 56.287 -0.041 0.000 0.931 25 K CB -0.217 32.261 32.500 -0.037 0.000 0.714 25 K HN 0.227 nan 8.250 nan 0.000 0.440 26 L N 0.553 121.725 121.223 -0.085 0.000 2.046 26 L HA -0.199 4.141 4.340 0.001 0.000 0.208 26 L C 2.213 179.022 176.870 -0.102 0.000 1.077 26 L CA 0.619 55.397 54.840 -0.103 0.000 0.747 26 L CB -0.409 41.554 42.059 -0.160 0.000 0.896 26 L HN 0.143 nan 8.230 nan 0.000 0.432 27 L N -0.303 120.847 121.223 -0.122 0.000 2.191 27 L HA -0.196 4.144 4.340 0.001 0.000 0.212 27 L C 1.687 178.534 176.870 -0.037 0.000 1.103 27 L CA 1.700 56.489 54.840 -0.086 0.000 0.769 27 L CB -0.944 41.070 42.059 -0.074 0.000 0.908 27 L HN 0.273 nan 8.230 nan 0.000 0.438 28 D N -1.707 118.673 120.400 -0.033 0.000 2.339 28 D HA 0.073 4.713 4.640 0.001 0.000 0.217 28 D C 0.800 177.090 176.300 -0.016 0.000 1.050 28 D CA 0.153 54.142 54.000 -0.017 0.000 0.856 28 D CB 0.426 41.217 40.800 -0.015 0.000 0.922 28 D HN 0.155 nan 8.370 nan 0.000 0.518 29 S N 0.050 115.736 115.700 -0.023 0.000 2.693 29 S HA 0.393 4.863 4.470 0.001 0.000 0.276 29 S C -0.028 174.567 174.600 -0.009 0.000 1.192 29 S CA -0.701 57.489 58.200 -0.017 0.000 0.994 29 S CB 2.260 65.446 63.200 -0.023 0.000 1.012 29 S HN 0.059 nan 8.310 nan 0.000 0.550 30 Q N 0.902 120.700 119.800 -0.003 0.000 2.304 30 Q HA 0.626 4.967 4.340 0.001 0.000 0.270 30 Q C -2.086 173.918 176.000 0.006 0.000 1.035 30 Q CA -0.486 55.319 55.803 0.003 0.000 0.781 30 Q CB 1.419 30.161 28.738 0.007 0.000 1.261 30 Q HN 0.467 nan 8.270 nan 0.000 0.444 31 V N 4.385 124.305 119.914 0.009 0.000 2.540 31 V HA 0.445 4.566 4.120 0.001 0.000 0.302 31 V C -0.946 175.158 176.094 0.017 0.000 1.035 31 V CA -0.850 61.458 62.300 0.013 0.000 0.873 31 V CB 1.752 33.583 31.823 0.013 0.000 0.992 31 V HN 0.750 nan 8.190 nan 0.000 0.428 32 L N 6.769 128.003 121.223 0.020 0.000 2.272 32 L HA 0.638 4.979 4.340 0.001 0.000 0.289 32 L C -0.591 176.291 176.870 0.021 0.000 1.032 32 L CA 0.295 55.147 54.840 0.020 0.000 0.810 32 L CB 0.945 43.016 42.059 0.020 0.000 1.205 32 L HN 0.547 nan 8.230 nan 0.000 0.422 33 I N 6.794 127.377 120.570 0.021 0.000 2.328 33 I HA 0.339 4.509 4.170 0.001 0.000 0.287 33 I C -0.452 175.677 176.117 0.020 0.000 1.012 33 I CA -0.282 61.031 61.300 0.023 0.000 1.195 33 I CB 1.071 39.087 38.000 0.026 0.000 1.350 33 I HN 0.510 nan 8.210 nan 0.000 0.464 34 I N 6.275 126.854 120.570 0.015 0.000 2.307 34 I HA 0.563 4.734 4.170 0.001 0.000 0.289 34 I C 0.493 176.616 176.117 0.010 0.000 1.021 34 I CA -0.303 61.002 61.300 0.009 0.000 1.224 34 I CB 1.056 39.055 38.000 -0.002 0.000 1.376 34 I HN 0.817 nan 8.210 nan 0.000 0.470 35 G N 6.167 114.978 108.800 0.017 0.000 3.444 35 G HA2 -0.096 3.864 3.960 0.001 0.000 0.685 35 G HA3 -0.096 3.864 3.960 0.001 0.000 0.685 35 G C -0.854 174.072 174.900 0.044 0.000 1.145 35 G CA -0.995 44.119 45.100 0.023 0.000 0.973 35 G HN 0.545 nan 8.290 nan 0.000 0.525 36 L N 3.019 124.285 121.223 0.071 0.000 2.959 36 L HA 0.523 4.863 4.340 0.001 0.000 0.236 36 L C 1.392 178.365 176.870 0.172 0.000 1.296 36 L CA 0.203 55.117 54.840 0.123 0.000 1.047 36 L CB 0.169 42.344 42.059 0.193 0.000 1.395 36 L HN 0.770 nan 8.230 nan 0.000 0.492 37 G N -0.720 108.138 108.800 0.096 0.000 3.194 37 G HA2 0.355 4.315 3.960 0.001 0.000 0.160 37 G HA3 0.355 4.315 3.960 0.001 0.000 0.160 37 G C 0.994 175.924 174.900 0.050 0.000 1.267 37 G CA 0.339 45.496 45.100 0.094 0.000 0.962 37 G HN 0.222 nan 8.290 nan 0.000 0.612 38 G N -0.431 108.390 108.800 0.036 0.000 2.432 38 G HA2 -0.070 3.891 3.960 0.001 0.000 0.219 38 G HA3 -0.070 3.891 3.960 0.001 0.000 0.219 38 G C 1.658 176.570 174.900 0.021 0.000 1.135 38 G CA 0.791 45.903 45.100 0.020 0.000 0.767 38 G HN 0.297 nan 8.290 nan 0.000 0.550 39 L N 0.179 121.419 121.223 0.028 0.000 2.145 39 L HA 0.179 4.519 4.340 0.001 0.000 0.201 39 L C 3.123 180.012 176.870 0.032 0.000 1.075 39 L CA 0.844 55.706 54.840 0.037 0.000 0.773 39 L CB -0.518 41.565 42.059 0.040 0.000 0.936 39 L HN 0.275 nan 8.230 nan 0.000 0.451 40 G N -0.073 108.742 108.800 0.026 0.000 2.403 40 G HA2 -0.230 3.730 3.960 0.001 0.000 0.216 40 G HA3 -0.230 3.730 3.960 0.001 0.000 0.216 40 G C 1.716 176.612 174.900 -0.006 0.000 1.154 40 G CA 1.246 46.360 45.100 0.022 0.000 0.784 40 G HN 0.426 nan 8.290 nan 0.000 0.538 41 T N -0.013 114.511 114.554 -0.049 0.000 2.737 41 T HA -0.045 4.305 4.350 0.001 0.000 0.265 41 T C 0.395 175.037 174.700 -0.096 0.000 1.038 41 T CA 1.393 63.404 62.100 -0.149 0.000 1.144 41 T CB -1.205 67.463 68.868 -0.334 0.000 0.866 41 T HN 0.283 nan 8.240 nan 0.000 0.434 42 P HA 0.143 nan 4.420 nan 0.000 0.217 42 P C 1.760 179.155 177.300 0.157 0.000 1.151 42 P CA 1.428 64.569 63.100 0.068 0.000 0.828 42 P CB -0.350 31.444 31.700 0.157 0.000 0.788 43 A N 0.832 123.718 122.820 0.110 0.000 1.908 43 A HA -0.105 4.215 4.320 0.001 0.000 0.218 43 A C 2.491 180.125 177.584 0.082 0.000 1.181 43 A CA 2.368 54.475 52.037 0.116 0.000 0.627 43 A CB -1.582 17.458 19.000 0.067 0.000 0.818 43 A HN 0.227 nan 8.150 nan 0.000 0.445 44 A N -0.536 122.299 122.820 0.026 0.000 1.898 44 A HA -0.002 4.318 4.320 0.001 0.000 0.216 44 A C 2.188 179.753 177.584 -0.032 0.000 1.181 44 A CA 1.429 53.466 52.037 0.001 0.000 0.620 44 A CB -0.575 18.415 19.000 -0.016 0.000 0.819 44 A HN 0.462 nan 8.150 nan 0.000 0.442 45 L N -2.083 119.083 121.223 -0.096 0.000 2.012 45 L HA -0.235 4.106 4.340 0.001 0.000 0.210 45 L C 2.589 179.314 176.870 -0.242 0.000 1.073 45 L CA 1.732 56.446 54.840 -0.211 0.000 0.748 45 L CB -0.561 41.288 42.059 -0.351 0.000 0.891 45 L HN 0.519 nan 8.230 nan 0.000 0.431 46 Y N -1.603 118.687 120.300 -0.017 0.000 2.242 46 Y HA -0.236 4.315 4.550 0.001 0.000 0.291 46 Y C 2.273 178.172 175.900 -0.002 0.000 1.137 46 Y CA 0.519 58.614 58.100 -0.009 0.000 1.181 46 Y CB -0.030 38.422 38.460 -0.014 0.000 0.989 46 Y HN 0.063 nan 8.280 nan 0.000 0.527 47 L N -0.463 120.834 121.223 0.123 0.000 2.056 47 L HA -0.145 4.195 4.340 0.001 0.000 0.207 47 L C 2.501 179.399 176.870 0.047 0.000 1.078 47 L CA 1.780 56.662 54.840 0.070 0.000 0.749 47 L CB -1.614 40.474 42.059 0.049 0.000 0.901 47 L HN 0.198 nan 8.230 nan 0.000 0.433 48 A N -0.598 122.238 122.820 0.028 0.000 1.902 48 A HA -0.100 4.221 4.320 0.001 0.000 0.217 48 A C 2.394 180.018 177.584 0.066 0.000 1.181 48 A CA 1.641 53.697 52.037 0.031 0.000 0.623 48 A CB -1.246 17.753 19.000 -0.001 0.000 0.818 48 A HN 0.431 nan 8.150 nan 0.000 0.443 49 G N -0.703 108.120 108.800 0.039 0.000 2.432 49 G HA2 0.055 4.016 3.960 0.001 0.000 0.219 49 G HA3 0.055 4.016 3.960 0.001 0.000 0.219 49 G C 1.574 176.583 174.900 0.181 0.000 1.135 49 G CA 1.193 46.337 45.100 0.074 0.000 0.767 49 G HN 0.826 nan 8.290 nan 0.000 0.550 50 A N -0.259 122.642 122.820 0.134 0.000 2.168 50 A HA 0.421 4.741 4.320 0.001 0.000 0.215 50 A C 2.039 179.576 177.584 -0.078 0.000 1.152 50 A CA 1.485 53.569 52.037 0.079 0.000 0.716 50 A CB -0.465 18.555 19.000 0.033 0.000 0.794 50 A HN 1.636 nan 8.150 nan 0.000 0.465 51 G N -1.512 107.295 108.800 0.011 0.000 2.132 51 G HA2 -0.160 3.800 3.960 0.001 0.000 0.228 51 G HA3 -0.160 3.800 3.960 0.001 0.000 0.228 51 G C 0.093 174.894 174.900 -0.165 0.000 1.000 51 G CA 0.004 44.978 45.100 -0.210 0.000 0.693 51 G HN 0.742 nan 8.290 nan 0.000 0.515 52 V N 0.952 120.826 119.914 -0.066 0.000 2.493 52 V HA 0.375 4.496 4.120 0.001 0.000 0.292 52 V C 2.128 178.209 176.094 -0.022 0.000 1.016 52 V CA 1.297 63.569 62.300 -0.047 0.000 1.097 52 V CB 0.868 32.681 31.823 -0.017 0.000 0.947 52 V HN 0.669 nan 8.190 nan 0.000 0.479 53 G N 4.762 113.545 108.800 -0.027 0.000 2.469 53 G HA2 -0.123 3.837 3.960 0.001 0.000 0.219 53 G HA3 -0.123 3.837 3.960 0.001 0.000 0.219 53 G C 0.646 175.553 174.900 0.011 0.000 1.150 53 G CA 0.979 46.077 45.100 -0.003 0.000 0.763 53 G HN 0.633 nan 8.290 nan 0.000 0.561 54 T N 0.257 114.815 114.554 0.007 0.000 2.928 54 T HA 0.591 4.941 4.350 0.001 0.000 0.296 54 T C -0.829 173.878 174.700 0.012 0.000 1.000 54 T CA -0.451 61.657 62.100 0.012 0.000 0.989 54 T CB 2.076 70.950 68.868 0.011 0.000 1.005 54 T HN 0.010 nan 8.240 nan 0.000 0.442 55 L N 3.080 124.312 121.223 0.016 0.000 2.333 55 L HA 0.690 5.031 4.340 0.001 0.000 0.280 55 L C -0.609 176.272 176.870 0.018 0.000 1.004 55 L CA -1.174 53.676 54.840 0.017 0.000 0.820 55 L CB 1.911 43.981 42.059 0.018 0.000 1.247 55 L HN 0.347 nan 8.230 nan 0.000 0.416 56 V N 5.063 124.988 119.914 0.018 0.000 2.398 56 V HA 0.426 4.547 4.120 0.001 0.000 0.286 56 V C -0.030 176.077 176.094 0.022 0.000 1.026 56 V CA -0.398 61.913 62.300 0.019 0.000 0.868 56 V CB 1.829 33.661 31.823 0.017 0.000 0.982 56 V HN 0.506 nan 8.190 nan 0.000 0.443 57 L N 4.890 126.127 121.223 0.025 0.000 2.316 57 L HA 0.802 5.143 4.340 0.001 0.000 0.280 57 L C 0.094 176.982 176.870 0.030 0.000 1.006 57 L CA -0.450 54.409 54.840 0.032 0.000 0.836 57 L CB 1.604 43.688 42.059 0.041 0.000 1.221 57 L HN 0.710 nan 8.230 nan 0.000 0.418 58 A N 3.127 125.962 122.820 0.026 0.000 2.318 58 A HA 0.744 5.064 4.320 0.001 0.000 0.317 58 A C -1.050 176.546 177.584 0.020 0.000 1.159 58 A CA -0.387 51.661 52.037 0.019 0.000 0.799 58 A CB 1.332 20.339 19.000 0.012 0.000 1.194 58 A HN 0.736 nan 8.150 nan 0.000 0.479 59 D N 1.389 121.798 120.400 0.015 0.000 2.706 59 D HA 0.141 4.781 4.640 0.001 0.000 0.225 59 D C -1.262 175.034 176.300 -0.007 0.000 1.241 59 D CA -0.188 53.817 54.000 0.008 0.000 0.784 59 D CB 1.897 42.712 40.800 0.026 0.000 1.521 59 D HN 0.525 nan 8.370 nan 0.000 0.461 60 D N 0.854 121.243 120.400 -0.018 0.000 2.395 60 D HA 0.115 4.756 4.640 0.001 0.000 0.213 60 D C -0.172 176.104 176.300 -0.040 0.000 1.110 60 D CA -0.004 53.982 54.000 -0.024 0.000 0.835 60 D CB 0.555 41.343 40.800 -0.020 0.000 0.965 60 D HN 0.155 nan 8.370 nan 0.000 0.505 61 D N 0.351 120.714 120.400 -0.062 0.000 2.387 61 D HA 0.300 4.941 4.640 0.001 0.000 0.255 61 D C -0.373 175.857 176.300 -0.117 0.000 1.081 61 D CA -0.177 53.760 54.000 -0.105 0.000 0.994 61 D CB 1.409 42.114 40.800 -0.159 0.000 1.127 61 D HN -0.057 nan 8.370 nan 0.000 0.513 62 D N -0.342 119.985 120.400 -0.121 0.000 2.269 62 D HA 0.280 4.921 4.640 0.001 0.000 0.244 62 D C -0.237 175.987 176.300 -0.128 0.000 0.992 62 D CA -0.542 53.409 54.000 -0.081 0.000 0.894 62 D CB 1.976 42.804 40.800 0.046 0.000 1.248 62 D HN -0.088 nan 8.370 nan 0.000 0.468 63 V N 2.252 122.064 119.914 -0.170 0.000 2.655 63 V HA 0.059 4.179 4.120 0.001 0.000 0.300 63 V C -0.033 176.159 176.094 0.164 0.000 1.044 63 V CA 0.385 62.572 62.300 -0.190 0.000 1.095 63 V CB 0.238 31.860 31.823 -0.335 0.000 0.952 63 V HN 0.455 nan 8.190 nan 0.000 0.485 64 H N 2.640 121.655 119.070 -0.093 0.000 2.731 64 H HA 0.405 4.961 4.556 0.001 0.000 0.368 64 H C 0.412 175.728 175.328 -0.019 0.000 1.168 64 H CA -1.080 54.940 56.048 -0.046 0.000 1.181 64 H CB 1.638 31.380 29.762 -0.032 0.000 1.743 64 H HN 0.452 nan 8.280 nan 0.000 0.547 65 L N 1.518 122.798 121.223 0.095 0.000 2.042 65 L HA -0.157 4.184 4.340 0.001 0.000 0.210 65 L C 1.895 178.808 176.870 0.072 0.000 1.076 65 L CA 2.360 57.236 54.840 0.060 0.000 0.749 65 L CB -0.877 41.196 42.059 0.023 0.000 0.893 65 L HN 0.689 nan 8.230 nan 0.000 0.432 66 S N -1.574 114.177 115.700 0.084 0.000 2.507 66 S HA -0.139 4.332 4.470 0.001 0.000 0.235 66 S C 1.603 176.243 174.600 0.067 0.000 0.988 66 S CA 1.111 59.351 58.200 0.066 0.000 0.944 66 S CB -1.192 62.046 63.200 0.063 0.000 0.762 66 S HN 0.702 nan 8.310 nan 0.000 0.526 67 N N 1.556 120.309 118.700 0.088 0.000 2.244 67 N HA 0.098 4.838 4.740 0.001 0.000 0.183 67 N C 1.502 177.082 175.510 0.117 0.000 1.016 67 N CA 1.187 54.296 53.050 0.098 0.000 0.866 67 N CB -0.383 38.178 38.487 0.122 0.000 0.980 67 N HN 0.376 nan 8.380 nan 0.000 0.430 68 L N 1.224 122.514 121.223 0.111 0.000 2.261 68 L HA -0.179 4.161 4.340 0.001 0.000 0.216 68 L C 2.611 179.518 176.870 0.061 0.000 1.114 68 L CA 0.876 55.778 54.840 0.102 0.000 0.777 68 L CB -0.544 41.567 42.059 0.087 0.000 0.910 68 L HN 0.341 nan 8.230 nan 0.000 0.440 69 Q N 1.852 121.680 119.800 0.046 0.000 2.364 69 Q HA -0.187 4.153 4.340 0.001 0.000 0.209 69 Q C 1.744 177.754 176.000 0.017 0.000 0.977 69 Q CA 1.547 57.365 55.803 0.025 0.000 0.885 69 Q CB 0.260 29.007 28.738 0.015 0.000 0.941 69 Q HN 0.700 nan 8.270 nan 0.000 0.464 70 R N -1.791 118.725 120.500 0.026 0.000 2.591 70 R HA 0.197 4.538 4.340 0.001 0.000 0.288 70 R C -0.096 176.208 176.300 0.006 0.000 0.947 70 R CA -0.199 55.908 56.100 0.012 0.000 1.085 70 R CB 0.168 30.472 30.300 0.006 0.000 1.618 70 R HN 0.010 nan 8.270 nan 0.000 0.524 71 Q N 2.633 122.450 119.800 0.028 0.000 2.655 71 Q HA 0.278 4.618 4.340 0.001 0.000 0.228 71 Q C 1.097 177.011 176.000 -0.144 0.000 1.186 71 Q CA -0.318 55.468 55.803 -0.030 0.000 1.004 71 Q CB 1.269 30.114 28.738 0.177 0.000 1.242 71 Q HN 0.439 nan 8.270 nan 0.000 0.558 72 I N -1.556 118.919 120.570 -0.159 0.000 3.010 72 I HA -0.187 3.983 4.170 0.001 0.000 0.271 72 I C 1.173 177.155 176.117 -0.226 0.000 1.293 72 I CA 0.780 61.994 61.300 -0.144 0.000 1.452 72 I CB -0.004 37.941 38.000 -0.092 0.000 1.082 72 I HN 0.391 nan 8.210 nan 0.000 0.484 73 L N 0.394 121.338 121.223 -0.466 0.000 2.375 73 L HA 0.371 4.711 4.340 0.001 0.000 0.215 73 L C 0.502 177.171 176.870 -0.335 0.000 1.108 73 L CA 0.877 55.426 54.840 -0.485 0.000 0.830 73 L CB -0.274 41.359 42.059 -0.709 0.000 0.959 73 L HN 0.117 nan 8.230 nan 0.000 0.457 74 F N -0.732 119.214 119.950 -0.006 0.000 2.408 74 F HA 0.538 5.065 4.527 0.000 0.000 0.325 74 F C 0.906 176.706 175.800 0.001 0.000 1.082 74 F CA -0.541 57.458 58.000 -0.001 0.000 1.032 74 F CB 1.148 40.150 39.000 0.004 0.000 1.259 74 F HN -0.088 nan 8.300 nan 0.000 0.503 75 T N -3.769 110.914 114.554 0.216 0.000 2.804 75 T HA 0.235 4.586 4.350 0.001 0.000 0.290 75 T C 0.424 175.175 174.700 0.086 0.000 1.099 75 T CA -0.641 61.527 62.100 0.114 0.000 1.011 75 T CB 1.286 70.197 68.868 0.073 0.000 1.291 75 T HN 0.473 nan 8.240 nan 0.000 0.523 76 T N 0.817 115.405 114.554 0.056 0.000 2.833 76 T HA -0.048 4.302 4.350 0.001 0.000 0.269 76 T C 1.412 176.128 174.700 0.027 0.000 1.054 76 T CA 1.779 63.902 62.100 0.038 0.000 1.135 76 T CB -0.430 68.454 68.868 0.027 0.000 0.869 76 T HN 0.710 nan 8.240 nan 0.000 0.466 77 E N 1.159 121.376 120.200 0.029 0.000 2.418 77 E HA -0.041 4.309 4.350 0.001 0.000 0.197 77 E C 1.491 178.100 176.600 0.015 0.000 1.026 77 E CA 0.608 57.020 56.400 0.019 0.000 0.862 77 E CB -0.078 29.634 29.700 0.021 0.000 0.799 77 E HN 0.437 nan 8.360 nan 0.000 0.518 78 D N -0.182 120.231 120.400 0.022 0.000 2.339 78 D HA 0.063 4.703 4.640 0.001 0.000 0.217 78 D C 0.323 176.601 176.300 -0.037 0.000 1.050 78 D CA -0.041 53.957 54.000 -0.004 0.000 0.856 78 D CB 0.274 41.078 40.800 0.007 0.000 0.922 78 D HN 0.219 nan 8.370 nan 0.000 0.518 79 I N 2.101 122.661 120.570 -0.017 0.000 2.775 79 I HA -0.177 3.993 4.170 0.001 0.000 0.290 79 I C 0.725 176.824 176.117 -0.029 0.000 1.203 79 I CA 0.748 62.036 61.300 -0.021 0.000 1.433 79 I CB 0.352 38.346 38.000 -0.011 0.000 1.354 79 I HN -0.075 nan 8.210 nan 0.000 0.579 80 D N 2.360 122.748 120.400 -0.020 0.000 2.876 80 D HA -0.167 4.473 4.640 0.001 0.000 0.196 80 D C 0.243 176.527 176.300 -0.026 0.000 1.014 80 D CA 1.009 54.997 54.000 -0.020 0.000 1.012 80 D CB -0.575 40.203 40.800 -0.037 0.000 1.080 80 D HN 0.578 nan 8.370 nan 0.000 0.438 81 R N 0.551 121.021 120.500 -0.051 0.000 2.500 81 R HA 0.501 4.841 4.340 0.001 0.000 0.277 81 R C -2.487 173.759 176.300 -0.090 0.000 1.026 81 R CA -1.585 54.480 56.100 -0.058 0.000 1.058 81 R CB 0.536 30.804 30.300 -0.054 0.000 1.078 81 R HN -0.102 nan 8.270 nan 0.000 0.509 82 P HA -0.003 nan 4.420 nan 0.000 0.267 82 P C -0.191 177.043 177.300 -0.110 0.000 1.209 82 P CA 0.175 63.232 63.100 -0.072 0.000 0.763 82 P CB 0.566 32.244 31.700 -0.037 0.000 0.816 83 K N 1.831 122.142 120.400 -0.150 0.000 2.063 83 K HA -0.147 4.173 4.320 0.001 0.000 0.208 83 K C 2.037 178.640 176.600 0.005 0.000 1.048 83 K CA 2.169 58.348 56.287 -0.181 0.000 0.928 83 K CB -0.352 32.052 32.500 -0.160 0.000 0.713 83 K HN 0.557 nan 8.250 nan 0.000 0.442 84 S N 0.741 116.451 115.700 0.016 0.000 2.402 84 S HA -0.233 4.238 4.470 0.001 0.000 0.229 84 S C 2.136 176.765 174.600 0.047 0.000 1.021 84 S CA 1.191 59.420 58.200 0.048 0.000 0.974 84 S CB -0.172 63.045 63.200 0.029 0.000 0.800 84 S HN 0.362 nan 8.310 nan 0.000 0.484 85 Q N 0.853 120.666 119.800 0.022 0.000 2.046 85 Q HA -0.067 4.274 4.340 0.001 0.000 0.200 85 Q C 2.124 178.149 176.000 0.041 0.000 0.975 85 Q CA 1.750 57.566 55.803 0.022 0.000 0.836 85 Q CB -0.323 28.418 28.738 0.005 0.000 0.896 85 Q HN 0.485 nan 8.270 nan 0.000 0.428 86 V N 0.893 120.831 119.914 0.041 0.000 2.332 86 V HA -0.268 3.852 4.120 0.001 0.000 0.248 86 V C 2.396 178.591 176.094 0.169 0.000 1.055 86 V CA 2.014 64.365 62.300 0.084 0.000 1.038 86 V CB -0.622 31.221 31.823 0.034 0.000 0.651 86 V HN 0.371 nan 8.190 nan 0.000 0.450 87 S N -0.774 115.064 115.700 0.231 0.000 2.356 87 S HA -0.278 4.192 4.470 0.001 0.000 0.223 87 S C 2.015 176.670 174.600 0.092 0.000 1.032 87 S CA 1.720 60.041 58.200 0.201 0.000 1.005 87 S CB -0.407 62.914 63.200 0.203 0.000 0.867 87 S HN 0.648 nan 8.310 nan 0.000 0.449 88 Q N 1.136 120.980 119.800 0.073 0.000 2.096 88 Q HA -0.188 4.152 4.340 0.001 0.000 0.204 88 Q C 2.010 178.032 176.000 0.038 0.000 0.982 88 Q CA 1.579 57.408 55.803 0.044 0.000 0.850 88 Q CB -0.263 28.496 28.738 0.036 0.000 0.901 88 Q HN 0.645 nan 8.270 nan 0.000 0.422 89 Q N -0.635 119.192 119.800 0.044 0.000 2.079 89 Q HA -0.091 4.249 4.340 0.001 0.000 0.200 89 Q C 2.203 178.222 176.000 0.031 0.000 0.974 89 Q CA 0.827 56.651 55.803 0.034 0.000 0.840 89 Q CB -0.010 28.749 28.738 0.035 0.000 0.898 89 Q HN 0.183 nan 8.270 nan 0.000 0.430 90 R N 0.691 121.218 120.500 0.045 0.000 2.092 90 R HA -0.041 4.299 4.340 0.001 0.000 0.231 90 R C 2.204 178.504 176.300 0.000 0.000 1.119 90 R CA 0.992 57.108 56.100 0.026 0.000 0.970 90 R CB -0.751 29.572 30.300 0.039 0.000 0.864 90 R HN 0.305 nan 8.270 nan 0.000 0.440 91 L N 0.424 121.648 121.223 0.002 0.000 2.141 91 L HA -0.112 4.228 4.340 0.001 0.000 0.209 91 L C 2.494 179.362 176.870 -0.004 0.000 1.094 91 L CA 1.695 56.528 54.840 -0.012 0.000 0.763 91 L CB -0.732 41.324 42.059 -0.006 0.000 0.908 91 L HN 0.288 nan 8.230 nan 0.000 0.437 92 T N -2.742 111.816 114.554 0.006 0.000 2.962 92 T HA -0.165 4.185 4.350 0.001 0.000 0.270 92 T C 1.844 176.543 174.700 -0.001 0.000 1.088 92 T CA 0.776 62.880 62.100 0.006 0.000 1.127 92 T CB -0.032 68.842 68.868 0.011 0.000 0.883 92 T HN 0.225 nan 8.240 nan 0.000 0.493 93 Q N 0.298 120.096 119.800 -0.004 0.000 2.119 93 Q HA 0.052 4.392 4.340 0.001 0.000 0.201 93 Q C 2.308 178.296 176.000 -0.020 0.000 0.972 93 Q CA 1.035 56.832 55.803 -0.010 0.000 0.847 93 Q CB -0.551 28.182 28.738 -0.008 0.000 0.903 93 Q HN 0.531 nan 8.270 nan 0.000 0.433 94 L N 0.624 121.832 121.223 -0.026 0.000 2.044 94 L HA 0.010 4.350 4.340 0.001 0.000 0.205 94 L C 0.381 177.232 176.870 -0.031 0.000 1.075 94 L CA 1.488 56.305 54.840 -0.038 0.000 0.747 94 L CB 0.090 42.118 42.059 -0.052 0.000 0.903 94 L HN 0.060 nan 8.230 nan 0.000 0.435 95 N N -0.826 117.864 118.700 -0.016 0.000 2.653 95 N HA 0.261 5.001 4.740 0.001 0.000 0.261 95 N C -2.431 173.084 175.510 0.008 0.000 1.216 95 N CA -1.632 51.415 53.050 -0.004 0.000 0.784 95 N CB 1.302 39.804 38.487 0.025 0.000 1.327 95 N HN 0.009 nan 8.380 nan 0.000 0.539 96 P HA 0.146 nan 4.420 nan 0.000 0.245 96 P C -0.289 177.021 177.300 0.017 0.000 1.212 96 P CA 0.486 63.590 63.100 0.008 0.000 0.774 96 P CB 0.590 32.290 31.700 0.000 0.000 0.999 97 D N 0.120 120.536 120.400 0.027 0.000 2.349 97 D HA 0.142 4.782 4.640 0.001 0.000 0.214 97 D C 1.177 177.515 176.300 0.063 0.000 1.063 97 D CA 0.154 54.180 54.000 0.043 0.000 0.847 97 D CB 0.636 41.463 40.800 0.046 0.000 0.933 97 D HN 0.372 nan 8.370 nan 0.000 0.513 98 I N -1.911 118.694 120.570 0.059 0.000 3.023 98 I HA 0.495 4.665 4.170 0.001 0.000 0.312 98 I C -0.219 175.920 176.117 0.036 0.000 1.056 98 I CA -1.281 60.052 61.300 0.056 0.000 1.033 98 I CB 1.555 39.593 38.000 0.064 0.000 1.233 98 I HN -0.430 nan 8.210 nan 0.000 0.462 99 Q N 3.094 122.912 119.800 0.030 0.000 2.307 99 Q HA 0.482 4.823 4.340 0.001 0.000 0.259 99 Q C -1.661 174.352 176.000 0.022 0.000 0.998 99 Q CA 0.210 56.027 55.803 0.023 0.000 0.923 99 Q CB 0.592 29.341 28.738 0.020 0.000 1.196 99 Q HN 0.681 nan 8.270 nan 0.000 0.416 100 L N 4.274 125.509 121.223 0.021 0.000 2.294 100 L HA 0.485 4.825 4.340 0.001 0.000 0.283 100 L C -0.447 176.434 176.870 0.020 0.000 1.015 100 L CA -0.569 54.283 54.840 0.021 0.000 0.831 100 L CB 1.824 43.896 42.059 0.021 0.000 1.217 100 L HN 0.555 nan 8.230 nan 0.000 0.420 101 T N 2.438 117.004 114.554 0.019 0.000 2.771 101 T HA 0.593 4.943 4.350 0.001 0.000 0.281 101 T C 0.082 174.794 174.700 0.020 0.000 0.982 101 T CA -0.452 61.659 62.100 0.018 0.000 0.978 101 T CB 1.640 70.517 68.868 0.016 0.000 0.930 101 T HN 0.595 nan 8.240 nan 0.000 0.447 102 A N 4.196 127.028 122.820 0.020 0.000 2.274 102 A HA 0.727 5.047 4.320 0.001 0.000 0.309 102 A C -0.393 177.200 177.584 0.016 0.000 1.226 102 A CA -0.653 51.397 52.037 0.021 0.000 0.853 102 A CB 0.144 19.157 19.000 0.021 0.000 1.146 102 A HN 0.866 nan 8.150 nan 0.000 0.518 103 L N 2.771 124.003 121.223 0.016 0.000 2.353 103 L HA 0.327 4.667 4.340 0.001 0.000 0.270 103 L C -0.087 176.788 176.870 0.008 0.000 1.003 103 L CA -0.592 54.254 54.840 0.011 0.000 0.862 103 L CB 1.608 43.673 42.059 0.010 0.000 1.221 103 L HN 0.804 nan 8.230 nan 0.000 0.430 104 Q N 4.936 124.738 119.800 0.004 0.000 2.678 104 Q HA 0.237 4.578 4.340 0.001 0.000 0.222 104 Q C -0.670 175.328 176.000 -0.003 0.000 1.281 104 Q CA 0.091 55.894 55.803 -0.001 0.000 0.994 104 Q CB 0.243 28.979 28.738 -0.005 0.000 1.452 104 Q HN 0.653 nan 8.270 nan 0.000 0.570 105 Q N 0.605 120.403 119.800 -0.003 0.000 2.687 105 Q HA 0.392 4.732 4.340 0.001 0.000 0.295 105 Q C -1.354 174.643 176.000 -0.006 0.000 0.920 105 Q CA -1.162 54.639 55.803 -0.004 0.000 0.766 105 Q CB 0.900 29.636 28.738 -0.002 0.000 1.467 105 Q HN 0.305 nan 8.270 nan 0.000 0.415 106 R N 1.796 122.291 120.500 -0.007 0.000 2.230 106 R HA 0.394 4.734 4.340 0.001 0.000 0.337 106 R C -0.856 175.440 176.300 -0.008 0.000 1.063 106 R CA -0.370 55.724 56.100 -0.009 0.000 0.935 106 R CB 0.330 30.623 30.300 -0.011 0.000 1.121 106 R HN 0.663 nan 8.270 nan 0.000 0.486 107 L N 3.891 125.110 121.223 -0.007 0.000 2.477 107 L HA 0.140 4.480 4.340 0.001 0.000 0.272 107 L C 0.470 177.335 176.870 -0.009 0.000 1.157 107 L CA 0.678 55.514 54.840 -0.006 0.000 0.889 107 L CB 1.083 43.139 42.059 -0.004 0.000 1.158 107 L HN 0.696 nan 8.230 nan 0.000 0.473 108 T N 1.649 116.198 114.554 -0.007 0.000 2.821 108 T HA 0.597 4.947 4.350 0.001 0.000 0.306 108 T C 0.300 174.997 174.700 -0.006 0.000 1.313 108 T CA 0.401 62.496 62.100 -0.008 0.000 1.012 108 T CB 1.435 70.298 68.868 -0.009 0.000 1.298 108 T HN 0.935 nan 8.240 nan 0.000 0.502 109 G N 2.257 111.053 108.800 -0.006 0.000 2.634 109 G HA2 -0.334 3.626 3.960 0.001 0.000 0.309 109 G HA3 -0.334 3.626 3.960 0.001 0.000 0.309 109 G C 0.857 175.756 174.900 -0.002 0.000 1.265 109 G CA 1.303 46.401 45.100 -0.004 0.000 0.998 109 G HN 1.042 nan 8.290 nan 0.000 0.551 110 E N 0.753 120.953 120.200 -0.001 0.000 2.077 110 E HA -0.035 4.315 4.350 0.001 0.000 0.193 110 E C 2.883 179.484 176.600 0.002 0.000 0.989 110 E CA 1.912 58.313 56.400 0.001 0.000 0.800 110 E CB -0.444 29.257 29.700 0.001 0.000 0.746 110 E HN 0.857 nan 8.360 nan 0.000 0.452 111 A N 1.132 123.953 122.820 0.001 0.000 1.930 111 A HA -0.142 4.179 4.320 0.001 0.000 0.217 111 A C 2.129 179.715 177.584 0.003 0.000 1.175 111 A CA 1.242 53.280 52.037 0.002 0.000 0.627 111 A CB -0.574 18.426 19.000 0.001 0.000 0.815 111 A HN 0.389 nan 8.150 nan 0.000 0.443 112 L N -0.129 121.095 121.223 0.000 0.000 2.027 112 L HA -0.103 4.237 4.340 0.001 0.000 0.206 112 L C 2.152 179.024 176.870 0.003 0.000 1.074 112 L CA 2.313 57.153 54.840 -0.000 0.000 0.745 112 L CB -0.592 41.464 42.059 -0.005 0.000 0.898 112 L HN 0.313 nan 8.230 nan 0.000 0.433 113 K N -0.492 119.910 120.400 0.003 0.000 2.103 113 K HA -0.252 4.069 4.320 0.001 0.000 0.207 113 K C 1.883 178.490 176.600 0.011 0.000 1.048 113 K CA 1.925 58.216 56.287 0.007 0.000 0.930 113 K CB -0.329 32.174 32.500 0.005 0.000 0.716 113 K HN 0.512 nan 8.250 nan 0.000 0.444 114 D N 0.025 120.430 120.400 0.009 0.000 2.149 114 D HA -0.084 4.556 4.640 0.001 0.000 0.201 114 D C 1.742 178.050 176.300 0.013 0.000 0.972 114 D CA 1.059 55.066 54.000 0.011 0.000 0.835 114 D CB 0.129 40.935 40.800 0.009 0.000 0.966 114 D HN 0.211 nan 8.370 nan 0.000 0.476 115 A N -0.239 122.587 122.820 0.012 0.000 1.929 115 A HA -0.050 4.270 4.320 0.001 0.000 0.216 115 A C 2.378 179.972 177.584 0.018 0.000 1.176 115 A CA 1.077 53.122 52.037 0.013 0.000 0.628 115 A CB -0.661 18.345 19.000 0.011 0.000 0.816 115 A HN 0.211 nan 8.150 nan 0.000 0.444 116 V N -0.067 119.858 119.914 0.019 0.000 2.343 116 V HA -0.237 3.883 4.120 0.001 0.000 0.247 116 V C 3.048 179.161 176.094 0.032 0.000 1.051 116 V CA 1.858 64.175 62.300 0.028 0.000 1.036 116 V CB -1.146 30.693 31.823 0.028 0.000 0.654 116 V HN 0.603 nan 8.190 nan 0.000 0.451 117 A N 0.040 122.876 122.820 0.028 0.000 1.902 117 A HA -0.231 4.089 4.320 0.001 0.000 0.217 117 A C 2.358 179.957 177.584 0.025 0.000 1.181 117 A CA 1.841 53.895 52.037 0.029 0.000 0.623 117 A CB -0.481 18.533 19.000 0.024 0.000 0.818 117 A HN 0.517 nan 8.150 nan 0.000 0.443 118 R N -0.295 120.217 120.500 0.020 0.000 2.148 118 R HA 0.127 4.467 4.340 0.001 0.000 0.227 118 R C 1.051 177.362 176.300 0.017 0.000 1.103 118 R CA 0.483 56.594 56.100 0.017 0.000 0.983 118 R CB -0.408 29.900 30.300 0.015 0.000 0.874 118 R HN 0.482 nan 8.270 nan 0.000 0.451 119 A N 1.140 123.973 122.820 0.021 0.000 2.371 119 A HA 0.057 4.377 4.320 0.001 0.000 0.257 119 A C 0.195 177.792 177.584 0.021 0.000 1.089 119 A CA -0.424 51.625 52.037 0.020 0.000 0.794 119 A CB 0.464 19.478 19.000 0.024 0.000 1.029 119 A HN 0.089 nan 8.150 nan 0.000 0.488 120 D N -0.185 120.224 120.400 0.014 0.000 2.249 120 D HA 0.083 4.724 4.640 0.001 0.000 0.205 120 D C 0.219 176.527 176.300 0.014 0.000 0.962 120 D CA 1.395 55.401 54.000 0.010 0.000 0.860 120 D CB 0.582 41.382 40.800 -0.001 0.000 0.955 120 D HN 0.288 nan 8.370 nan 0.000 0.505 121 V N 0.332 120.257 119.914 0.019 0.000 3.048 121 V HA 0.320 4.440 4.120 0.001 0.000 0.303 121 V C -1.624 174.490 176.094 0.034 0.000 1.214 121 V CA -0.709 61.607 62.300 0.027 0.000 0.984 121 V CB 2.554 34.386 31.823 0.015 0.000 1.054 121 V HN -0.259 nan 8.190 nan 0.000 0.430 122 V N 6.508 126.450 119.914 0.047 0.000 2.513 122 V HA 0.550 4.670 4.120 0.001 0.000 0.299 122 V C -0.324 175.794 176.094 0.040 0.000 1.035 122 V CA -0.632 61.692 62.300 0.041 0.000 0.889 122 V CB 1.733 33.584 31.823 0.046 0.000 0.988 122 V HN 0.715 nan 8.190 nan 0.000 0.440 123 L N 3.713 124.954 121.223 0.031 0.000 2.280 123 L HA 0.460 4.800 4.340 0.001 0.000 0.287 123 L C -0.438 176.445 176.870 0.021 0.000 1.023 123 L CA -0.433 54.426 54.840 0.032 0.000 0.819 123 L CB 1.569 43.647 42.059 0.032 0.000 1.212 123 L HN 0.649 nan 8.230 nan 0.000 0.420 124 D N 2.916 123.326 120.400 0.016 0.000 2.365 124 D HA 0.155 4.795 4.640 0.001 0.000 0.237 124 D C -0.130 176.171 176.300 0.003 0.000 1.190 124 D CA -0.233 53.761 54.000 -0.010 0.000 0.867 124 D CB 0.802 41.571 40.800 -0.052 0.000 1.050 124 D HN 0.444 nan 8.370 nan 0.000 0.491 125 C N 4.010 123.313 119.300 0.004 0.000 2.660 125 C HA 0.289 4.749 4.460 0.001 0.000 0.265 125 C C 0.950 175.943 174.990 0.005 0.000 1.573 125 C CA -0.393 58.634 59.018 0.015 0.000 1.751 125 C CB -1.575 26.179 27.740 0.024 0.000 3.033 125 C HN 0.717 nan 8.230 nan 0.000 0.511 126 T N -1.861 112.685 114.554 -0.013 0.000 2.867 126 T HA 0.453 4.803 4.350 0.001 0.000 0.286 126 T C 0.309 174.997 174.700 -0.019 0.000 1.022 126 T CA 0.174 62.263 62.100 -0.019 0.000 0.933 126 T CB 1.029 69.875 68.868 -0.035 0.000 1.280 126 T HN 0.332 nan 8.240 nan 0.000 0.566 127 D N -1.393 118.993 120.400 -0.024 0.000 2.620 127 D HA 0.178 4.818 4.640 0.001 0.000 0.260 127 D C -0.426 175.856 176.300 -0.029 0.000 1.367 127 D CA -0.668 53.318 54.000 -0.023 0.000 0.805 127 D CB -0.962 39.827 40.800 -0.020 0.000 1.096 127 D HN 0.793 nan 8.370 nan 0.000 0.488 128 N N -1.495 117.185 118.700 -0.034 0.000 2.484 128 N HA 0.235 4.975 4.740 0.001 0.000 0.269 128 N C 0.694 176.186 175.510 -0.031 0.000 1.237 128 N CA -0.873 52.158 53.050 -0.032 0.000 0.838 128 N CB 1.305 39.776 38.487 -0.027 0.000 1.593 128 N HN -0.304 nan 8.380 nan 0.000 0.485 129 M N 0.508 120.096 119.600 -0.020 0.000 2.080 129 M HA -0.168 4.312 4.480 0.001 0.000 0.260 129 M C 2.045 178.355 176.300 0.016 0.000 1.068 129 M CA 2.272 57.580 55.300 0.015 0.000 1.109 129 M CB -1.352 31.258 32.600 0.017 0.000 1.342 129 M HN 0.864 nan 8.290 nan 0.000 0.405 130 A N 0.371 123.193 122.820 0.003 0.000 1.883 130 A HA -0.164 4.156 4.320 0.001 0.000 0.217 130 A C 2.312 179.885 177.584 -0.017 0.000 1.186 130 A CA 2.511 54.549 52.037 0.001 0.000 0.624 130 A CB -1.256 17.742 19.000 -0.002 0.000 0.822 130 A HN 0.518 nan 8.150 nan 0.000 0.444 131 T N -0.379 114.156 114.554 -0.031 0.000 2.746 131 T HA -0.138 4.212 4.350 0.001 0.000 0.267 131 T C 2.044 176.694 174.700 -0.082 0.000 1.039 131 T CA 1.568 63.641 62.100 -0.046 0.000 1.142 131 T CB -0.249 68.593 68.868 -0.043 0.000 0.866 131 T HN 0.520 nan 8.240 nan 0.000 0.444 132 R N 0.806 121.233 120.500 -0.121 0.000 2.081 132 R HA -0.051 4.290 4.340 0.001 0.000 0.235 132 R C 2.815 178.958 176.300 -0.261 0.000 1.131 132 R CA 1.059 57.001 56.100 -0.265 0.000 0.960 132 R CB -0.180 29.878 30.300 -0.404 0.000 0.856 132 R HN 0.385 nan 8.270 nan 0.000 0.436 133 Q N 0.439 120.184 119.800 -0.092 0.000 2.124 133 Q HA -0.181 4.160 4.340 0.001 0.000 0.202 133 Q C 1.871 177.852 176.000 -0.030 0.000 0.977 133 Q CA 1.200 57.005 55.803 0.003 0.000 0.850 133 Q CB -0.063 28.723 28.738 0.080 0.000 0.901 133 Q HN 0.482 nan 8.270 nan 0.000 0.429 134 E N 0.427 120.603 120.200 -0.040 0.000 2.072 134 E HA -0.132 4.219 4.350 0.001 0.000 0.191 134 E C 2.067 178.638 176.600 -0.048 0.000 0.985 134 E CA 0.523 56.902 56.400 -0.035 0.000 0.801 134 E CB 0.015 29.699 29.700 -0.028 0.000 0.750 134 E HN 0.305 nan 8.360 nan 0.000 0.452 135 I N 1.151 121.679 120.570 -0.069 0.000 2.252 135 I HA -0.274 3.897 4.170 0.001 0.000 0.245 135 I C 2.405 178.482 176.117 -0.067 0.000 1.102 135 I CA 1.191 62.453 61.300 -0.064 0.000 1.385 135 I CB -0.324 37.628 38.000 -0.080 0.000 1.064 135 I HN 0.149 nan 8.210 nan 0.000 0.414 136 N N 1.255 119.896 118.700 -0.097 0.000 2.120 136 N HA -0.186 4.554 4.740 0.001 0.000 0.188 136 N C 1.835 177.276 175.510 -0.116 0.000 1.024 136 N CA 1.743 54.740 53.050 -0.088 0.000 0.852 136 N CB -0.104 38.357 38.487 -0.043 0.000 1.003 136 N HN 0.312 nan 8.380 nan 0.000 0.424 137 A N 0.174 122.943 122.820 -0.085 0.000 1.902 137 A HA 0.056 4.376 4.320 0.001 0.000 0.217 137 A C 2.354 179.886 177.584 -0.088 0.000 1.181 137 A CA 1.859 53.841 52.037 -0.093 0.000 0.623 137 A CB -1.265 17.704 19.000 -0.053 0.000 0.818 137 A HN 0.488 nan 8.150 nan 0.000 0.443 138 A N -1.075 121.712 122.820 -0.056 0.000 1.898 138 A HA -0.134 4.187 4.320 0.001 0.000 0.216 138 A C 2.305 179.881 177.584 -0.014 0.000 1.181 138 A CA 1.595 53.614 52.037 -0.029 0.000 0.620 138 A CB -1.233 17.759 19.000 -0.013 0.000 0.819 138 A HN 0.589 nan 8.150 nan 0.000 0.442 139 C N -1.217 118.074 119.300 -0.014 0.000 2.429 139 C HA -0.062 4.398 4.460 0.001 0.000 0.277 139 C C 2.752 177.772 174.990 0.050 0.000 1.262 139 C CA 1.094 60.150 59.018 0.063 0.000 1.733 139 C CB -1.200 26.607 27.740 0.112 0.000 2.010 139 C HN 0.455 nan 8.230 nan 0.000 0.483 140 V N 1.316 121.073 119.914 -0.263 0.000 2.358 140 V HA -0.189 3.931 4.120 0.001 0.000 0.246 140 V C 2.688 178.713 176.094 -0.115 0.000 1.047 140 V CA 2.192 64.169 62.300 -0.537 0.000 1.035 140 V CB -1.209 30.106 31.823 -0.846 0.000 0.658 140 V HN 0.596 nan 8.190 nan 0.000 0.452 141 A N -0.717 122.055 122.820 -0.080 0.000 2.015 141 A HA -0.072 4.248 4.320 0.001 0.000 0.219 141 A C 1.813 179.426 177.584 0.048 0.000 1.163 141 A CA 1.390 53.419 52.037 -0.013 0.000 0.646 141 A CB -0.271 18.715 19.000 -0.023 0.000 0.806 141 A HN 0.420 nan 8.150 nan 0.000 0.448 142 L N -0.857 120.410 121.223 0.073 0.000 2.769 142 L HA 0.245 4.585 4.340 0.001 0.000 0.240 142 L C 0.271 177.229 176.870 0.147 0.000 1.163 142 L CA 0.002 54.896 54.840 0.090 0.000 0.962 142 L CB -1.240 40.859 42.059 0.066 0.000 1.258 142 L HN 0.478 nan 8.230 nan 0.000 0.513 143 N N 0.079 118.930 118.700 0.252 0.000 2.727 143 N HA -0.188 4.552 4.740 0.001 0.000 0.249 143 N C -0.446 175.204 175.510 0.234 0.000 1.048 143 N CA 0.997 54.246 53.050 0.332 0.000 0.714 143 N CB -0.767 37.830 38.487 0.185 0.000 0.959 143 N HN 0.232 nan 8.380 nan 0.000 0.544 144 T N 0.806 115.536 114.554 0.293 0.000 2.792 144 T HA 0.465 4.815 4.350 0.001 0.000 0.280 144 T C -2.504 172.330 174.700 0.224 0.000 0.990 144 T CA -1.199 61.005 62.100 0.172 0.000 0.960 144 T CB 2.067 71.012 68.868 0.127 0.000 0.939 144 T HN -0.094 nan 8.240 nan 0.000 0.439 145 P HA 0.197 nan 4.420 nan 0.000 0.265 145 P C -1.010 176.375 177.300 0.142 0.000 1.187 145 P CA -0.515 62.615 63.100 0.050 0.000 0.766 145 P CB 0.412 32.095 31.700 -0.028 0.000 0.820 146 L N 4.436 125.776 121.223 0.194 0.000 2.381 146 L HA 0.528 4.869 4.340 0.001 0.000 0.274 146 L C -1.225 175.725 176.870 0.132 0.000 0.988 146 L CA -0.352 54.589 54.840 0.167 0.000 0.824 146 L CB 1.110 43.293 42.059 0.206 0.000 1.263 146 L HN 0.217 nan 8.230 nan 0.000 0.410 147 I N 4.325 124.949 120.570 0.091 0.000 2.355 147 I HA 0.411 4.581 4.170 0.001 0.000 0.288 147 I C -0.117 176.051 176.117 0.085 0.000 0.999 147 I CA -0.274 61.077 61.300 0.084 0.000 1.163 147 I CB 1.810 39.843 38.000 0.055 0.000 1.316 147 I HN 0.630 nan 8.210 nan 0.000 0.454 148 T N 5.057 119.679 114.554 0.115 0.000 2.887 148 T HA 0.888 5.239 4.350 0.001 0.000 0.288 148 T C -0.899 173.887 174.700 0.143 0.000 1.021 148 T CA -0.384 61.783 62.100 0.112 0.000 1.000 148 T CB 1.513 70.456 68.868 0.124 0.000 1.034 148 T HN 0.726 nan 8.240 nan 0.000 0.467 149 A N 2.382 125.274 122.820 0.121 0.000 2.594 149 A HA 0.921 5.241 4.320 0.001 0.000 0.291 149 A C -0.620 177.033 177.584 0.115 0.000 1.105 149 A CA -0.544 51.576 52.037 0.137 0.000 0.694 149 A CB 1.511 20.583 19.000 0.120 0.000 1.291 149 A HN 1.461 nan 8.150 nan 0.000 0.410 150 S N -0.844 114.927 115.700 0.118 0.000 2.596 150 S HA 0.970 5.440 4.470 0.001 0.000 0.270 150 S C -0.652 173.992 174.600 0.074 0.000 1.155 150 S CA -0.147 58.101 58.200 0.080 0.000 0.827 150 S CB 1.455 64.697 63.200 0.070 0.000 1.130 150 S HN 2.585 nan 8.310 nan 0.000 0.467 151 A N 0.067 122.912 122.820 0.042 0.000 2.594 151 A HA 0.892 5.212 4.320 0.001 0.000 0.296 151 A C -1.377 176.207 177.584 -0.001 0.000 1.061 151 A CA -0.634 51.423 52.037 0.032 0.000 0.689 151 A CB 1.435 20.462 19.000 0.046 0.000 1.280 151 A HN 2.031 nan 8.150 nan 0.000 0.406 152 V N 1.217 121.122 119.914 -0.016 0.000 3.000 152 V HA 0.683 4.803 4.120 0.001 0.000 0.300 152 V C 0.769 176.836 176.094 -0.045 0.000 1.251 152 V CA 1.187 63.467 62.300 -0.034 0.000 0.972 152 V CB 1.537 33.343 31.823 -0.028 0.000 1.065 152 V HN 3.011 nan 8.190 nan 0.000 0.431 153 G N 5.466 114.220 108.800 -0.075 0.000 2.622 153 G HA2 -0.337 3.623 3.960 0.001 0.000 0.307 153 G HA3 -0.337 3.623 3.960 0.001 0.000 0.307 153 G C 0.178 174.954 174.900 -0.207 0.000 1.226 153 G CA 1.284 46.333 45.100 -0.084 0.000 0.997 153 G HN 1.197 nan 8.290 nan 0.000 0.551 154 F N 3.276 123.171 119.950 -0.092 0.000 2.664 154 F HA 0.489 5.016 4.527 0.000 0.000 0.303 154 F C 1.652 177.316 175.800 -0.228 0.000 1.092 154 F CA 0.444 58.356 58.000 -0.147 0.000 1.305 154 F CB 0.803 39.696 39.000 -0.180 0.000 1.054 154 F HN 0.614 nan 8.300 nan 0.000 0.565 155 G N -0.364 108.421 108.800 -0.026 0.000 2.417 155 G HA2 0.594 4.554 3.960 0.001 0.000 0.334 155 G HA3 0.594 4.554 3.960 0.001 0.000 0.334 155 G C -0.705 174.191 174.900 -0.008 0.000 1.150 155 G CA -0.689 44.364 45.100 -0.079 0.000 0.923 155 G HN 0.195 nan 8.290 nan 0.000 0.485 156 G N -0.662 108.152 108.800 0.024 0.000 2.659 156 G HA2 0.633 4.593 3.960 0.001 0.000 0.296 156 G HA3 0.633 4.593 3.960 0.001 0.000 0.296 156 G C -1.199 173.778 174.900 0.128 0.000 1.369 156 G CA -0.580 44.586 45.100 0.109 0.000 0.937 156 G HN 0.600 nan 8.290 nan 0.000 0.485 157 Q N -0.413 119.487 119.800 0.165 0.000 2.331 157 Q HA 0.655 4.996 4.340 0.001 0.000 0.272 157 Q C -1.633 174.507 176.000 0.232 0.000 1.062 157 Q CA -0.842 55.088 55.803 0.211 0.000 0.806 157 Q CB 3.246 32.117 28.738 0.221 0.000 1.312 157 Q HN 0.480 nan 8.270 nan 0.000 0.431 158 L N 2.088 123.463 121.223 0.253 0.000 2.472 158 L HA 0.698 5.038 4.340 0.001 0.000 0.260 158 L C -1.985 175.002 176.870 0.195 0.000 0.963 158 L CA -0.219 54.753 54.840 0.220 0.000 0.829 158 L CB 2.284 44.475 42.059 0.220 0.000 1.348 158 L HN 0.748 nan 8.230 nan 0.000 0.408 159 M N 4.455 124.163 119.600 0.179 0.000 2.421 159 M HA 0.550 5.030 4.480 0.001 0.000 0.287 159 M C -1.484 174.897 176.300 0.135 0.000 1.183 159 M CA -0.838 54.554 55.300 0.154 0.000 0.916 159 M CB 2.368 35.078 32.600 0.184 0.000 1.701 159 M HN 0.215 nan 8.290 nan 0.000 0.470 160 V N 4.030 124.004 119.914 0.100 0.000 2.347 160 V HA 0.519 4.639 4.120 0.001 0.000 0.280 160 V C -0.640 175.513 176.094 0.098 0.000 1.021 160 V CA -0.483 61.866 62.300 0.082 0.000 0.847 160 V CB 1.295 33.139 31.823 0.035 0.000 0.990 160 V HN 0.655 nan 8.190 nan 0.000 0.444 161 L N 5.715 127.029 121.223 0.151 0.000 2.305 161 L HA 0.747 5.087 4.340 0.001 0.000 0.284 161 L C 0.237 177.163 176.870 0.093 0.000 1.013 161 L CA -0.258 54.721 54.840 0.232 0.000 0.819 161 L CB 1.933 44.255 42.059 0.438 0.000 1.227 161 L HN 0.751 nan 8.230 nan 0.000 0.417 162 T N 0.479 114.909 114.554 -0.206 0.000 2.907 162 T HA 0.655 5.005 4.350 0.001 0.000 0.292 162 T C -2.861 171.104 174.700 -1.225 0.000 1.043 162 T CA -2.520 59.222 62.100 -0.596 0.000 1.003 162 T CB 2.234 70.912 68.868 -0.317 0.000 1.084 162 T HN 0.097 nan 8.240 nan 0.000 0.483 163 P HA 0.221 nan 4.420 nan 0.000 0.269 163 P C -1.754 175.136 177.300 -0.684 0.000 1.215 163 P CA -1.329 60.867 63.100 -1.507 0.000 0.780 163 P CB -0.012 31.268 31.700 -0.701 0.000 0.898 164 P HA 0.015 nan 4.420 nan 0.000 0.255 164 P C -0.817 176.385 177.300 -0.163 0.000 1.427 164 P CA -0.098 62.821 63.100 -0.302 0.000 0.863 164 P CB -0.560 31.090 31.700 -0.083 0.000 1.444 165 W N -1.138 120.167 121.300 0.008 0.000 4.706 165 W HA -0.185 4.475 4.660 0.001 0.000 0.366 165 W C 1.145 177.666 176.519 0.004 0.000 1.382 165 W CA 0.352 57.703 57.345 0.010 0.000 0.832 165 W CB -2.930 26.538 29.460 0.014 0.000 2.504 165 W HN 0.108 nan 8.180 nan 0.000 1.403 166 E N 0.647 120.900 120.200 0.089 0.000 2.171 166 E HA -0.241 4.109 4.350 0.001 0.000 0.197 166 E C 1.847 178.490 176.600 0.072 0.000 0.997 166 E CA 2.056 58.493 56.400 0.062 0.000 0.810 166 E CB -0.007 29.699 29.700 0.010 0.000 0.738 166 E HN 0.451 nan 8.360 nan 0.000 0.467 167 Q N -0.940 118.912 119.800 0.087 0.000 2.204 167 Q HA 0.328 4.669 4.340 0.001 0.000 0.209 167 Q C 0.039 176.092 176.000 0.088 0.000 0.861 167 Q CA 0.368 56.212 55.803 0.068 0.000 0.971 167 Q CB 1.217 29.983 28.738 0.048 0.000 1.095 167 Q HN 0.338 nan 8.270 nan 0.000 0.486 168 G N -0.377 108.510 108.800 0.144 0.000 2.615 168 G HA2 -0.232 3.729 3.960 0.001 0.000 0.218 168 G HA3 -0.232 3.729 3.960 0.001 0.000 0.218 168 G C -0.024 174.983 174.900 0.178 0.000 1.339 168 G CA -0.676 44.498 45.100 0.123 0.000 0.884 168 G HN 0.710 nan 8.290 nan 0.000 0.559 169 C N -3.770 115.574 119.300 0.075 0.000 3.301 169 C HA 0.818 5.278 4.460 0.001 0.000 0.367 169 C C 1.411 176.464 174.990 0.105 0.000 1.980 169 C CA 0.070 59.132 59.018 0.073 0.000 1.349 169 C CB 0.598 28.245 27.740 -0.155 0.000 2.412 169 C HN 1.446 nan 8.230 nan 0.000 0.451 170 Y N 1.228 121.538 120.300 0.017 0.000 2.242 170 Y HA -0.004 4.547 4.550 0.001 0.000 0.291 170 Y C 2.707 178.651 175.900 0.074 0.000 1.137 170 Y CA 2.425 60.574 58.100 0.082 0.000 1.181 170 Y CB -0.292 38.242 38.460 0.123 0.000 0.989 170 Y HN 0.774 nan 8.280 nan 0.000 0.527 171 R N -0.340 120.269 120.500 0.182 0.000 2.189 171 R HA -0.078 4.262 4.340 0.001 0.000 0.218 171 R C 1.841 178.131 176.300 -0.015 0.000 1.074 171 R CA 1.600 57.757 56.100 0.096 0.000 0.991 171 R CB -1.205 29.142 30.300 0.078 0.000 0.883 171 R HN 0.459 nan 8.270 nan 0.000 0.457 172 C N -0.318 118.950 119.300 -0.052 0.000 2.450 172 C HA 0.066 4.526 4.460 0.001 0.000 0.279 172 C C 2.282 177.162 174.990 -0.183 0.000 1.335 172 C CA 0.273 59.238 59.018 -0.088 0.000 1.749 172 C CB -0.932 26.769 27.740 -0.065 0.000 1.963 172 C HN 0.558 nan 8.230 nan 0.000 0.501 173 L N -1.186 119.848 121.223 -0.316 0.000 2.168 173 L HA 0.210 4.550 4.340 0.001 0.000 0.203 173 L C 0.125 176.535 176.870 -0.767 0.000 1.078 173 L CA 1.277 55.735 54.840 -0.636 0.000 0.780 173 L CB -0.198 41.327 42.059 -0.890 0.000 0.939 173 L HN 0.453 nan 8.230 nan 0.000 0.451 174 W N -0.018 121.129 121.300 -0.256 0.000 2.338 174 W HA 0.389 5.049 4.660 0.000 0.000 0.315 174 W C -1.751 174.706 176.519 -0.104 0.000 1.005 174 W CA -1.626 55.586 57.345 -0.221 0.000 1.380 174 W CB 0.800 30.018 29.460 -0.404 0.000 1.235 174 W HN -0.093 nan 8.180 nan 0.000 0.409 175 P HA -0.067 nan 4.420 nan 0.000 0.231 175 P C -0.441 176.931 177.300 0.119 0.000 1.168 175 P CA 0.833 63.993 63.100 0.099 0.000 0.779 175 P CB 0.330 32.065 31.700 0.057 0.000 0.844 176 D N -0.571 119.919 120.400 0.150 0.000 2.414 176 D HA 0.010 4.650 4.640 0.001 0.000 0.242 176 D C 0.645 177.002 176.300 0.096 0.000 1.129 176 D CA 0.347 54.409 54.000 0.102 0.000 0.885 176 D CB 0.076 40.922 40.800 0.077 0.000 1.198 176 D HN -0.054 nan 8.370 nan 0.000 0.437 177 N N 0.219 118.956 118.700 0.061 0.000 2.205 177 N HA 0.014 4.754 4.740 0.001 0.000 0.201 177 N C -0.944 174.583 175.510 0.028 0.000 1.128 177 N CA -0.159 52.923 53.050 0.053 0.000 0.867 177 N CB 0.247 38.758 38.487 0.040 0.000 0.996 177 N HN 0.495 nan 8.380 nan 0.000 0.503 178 Q N -1.146 118.663 119.800 0.014 0.000 2.472 178 Q HA 0.338 4.678 4.340 0.001 0.000 0.281 178 Q C -1.378 174.606 176.000 -0.027 0.000 0.997 178 Q CA -0.913 54.886 55.803 -0.007 0.000 0.828 178 Q CB 1.200 29.936 28.738 -0.003 0.000 1.443 178 Q HN -0.048 nan 8.270 nan 0.000 0.390 179 E N 1.672 121.845 120.200 -0.045 0.000 2.392 179 E HA 0.249 4.600 4.350 0.001 0.000 0.256 179 E C -1.805 174.772 176.600 -0.039 0.000 1.145 179 E CA -1.175 55.185 56.400 -0.065 0.000 0.929 179 E CB 0.455 30.110 29.700 -0.074 0.000 0.998 179 E HN 0.463 nan 8.360 nan 0.000 0.442 187 A N 3.136 125.946 122.820 -0.017 0.000 2.251 187 A HA 0.893 5.213 4.320 0.001 0.000 0.278 187 A C 1.071 178.642 177.584 -0.022 0.000 1.206 187 A CA 0.066 52.093 52.037 -0.017 0.000 0.822 187 A CB -0.218 18.771 19.000 -0.017 0.000 1.187 187 A HN 1.188 nan 8.150 nan 0.000 0.504 188 G N -2.189 106.596 108.800 -0.025 0.000 2.572 188 G HA2 0.510 4.471 3.960 0.001 0.000 0.261 188 G HA3 0.510 4.471 3.960 0.001 0.000 0.261 188 G C -0.772 174.086 174.900 -0.070 0.000 1.197 188 G CA 0.188 45.264 45.100 -0.041 0.000 0.870 188 G HN 1.546 nan 8.290 nan 0.000 0.548 189 V N 0.352 120.205 119.914 -0.101 0.000 3.023 189 V HA 0.403 4.523 4.120 0.001 0.000 0.294 189 V C -0.732 175.246 176.094 -0.194 0.000 1.324 189 V CA -0.713 61.497 62.300 -0.149 0.000 0.979 189 V CB 2.183 33.953 31.823 -0.089 0.000 1.093 189 V HN 0.657 nan 8.190 nan 0.000 0.434 190 V N 6.286 126.011 119.914 -0.314 0.000 2.488 190 V HA 0.381 4.502 4.120 0.001 0.000 0.277 190 V C 1.668 177.672 176.094 -0.150 0.000 1.046 190 V CA 1.014 63.125 62.300 -0.315 0.000 0.986 190 V CB 0.883 32.344 31.823 -0.602 0.000 0.989 190 V HN 1.149 nan 8.190 nan 0.000 0.475 191 G N 6.651 115.399 108.800 -0.087 0.000 2.553 191 G HA2 -0.180 3.780 3.960 0.001 0.000 0.218 191 G HA3 -0.180 3.780 3.960 0.001 0.000 0.218 191 G C -0.500 174.397 174.900 -0.006 0.000 1.195 191 G CA 1.233 46.313 45.100 -0.033 0.000 0.779 191 G HN 0.714 nan 8.290 nan 0.000 0.577 192 P HA 0.053 nan 4.420 nan 0.000 0.226 192 P C 1.885 179.235 177.300 0.084 0.000 1.153 192 P CA 0.320 63.451 63.100 0.051 0.000 0.777 192 P CB 0.068 31.809 31.700 0.068 0.000 0.794 193 V N -0.341 119.611 119.914 0.063 0.000 2.323 193 V HA -0.144 3.977 4.120 0.001 0.000 0.244 193 V C 2.384 178.544 176.094 0.111 0.000 1.041 193 V CA 1.637 64.022 62.300 0.142 0.000 1.025 193 V CB -1.107 30.747 31.823 0.051 0.000 0.656 193 V HN 0.006 nan 8.190 nan 0.000 0.451 194 V N 1.002 120.944 119.914 0.047 0.000 2.515 194 V HA -0.104 4.017 4.120 0.001 0.000 0.250 194 V C 2.359 178.487 176.094 0.057 0.000 1.058 194 V CA 2.285 64.614 62.300 0.048 0.000 1.064 194 V CB -0.545 31.290 31.823 0.019 0.000 0.675 194 V HN 0.544 nan 8.190 nan 0.000 0.461 195 G N 0.017 108.849 108.800 0.052 0.000 2.418 195 G HA2 -0.221 3.739 3.960 0.001 0.000 0.217 195 G HA3 -0.221 3.739 3.960 0.001 0.000 0.217 195 G C 1.728 176.664 174.900 0.060 0.000 1.158 195 G CA 1.558 46.692 45.100 0.057 0.000 0.771 195 G HN 0.772 nan 8.290 nan 0.000 0.545 196 V N -1.317 118.635 119.914 0.064 0.000 2.427 196 V HA -0.120 4.001 4.120 0.001 0.000 0.248 196 V C 2.641 178.768 176.094 0.055 0.000 1.051 196 V CA 1.853 64.176 62.300 0.038 0.000 1.048 196 V CB -0.518 31.309 31.823 0.007 0.000 0.666 196 V HN 0.179 nan 8.190 nan 0.000 0.456 197 M N 1.739 121.396 119.600 0.095 0.000 2.132 197 M HA 0.079 4.559 4.480 0.001 0.000 0.263 197 M C 2.411 178.758 176.300 0.079 0.000 1.065 197 M CA 1.988 57.359 55.300 0.119 0.000 1.122 197 M CB -2.106 30.575 32.600 0.135 0.000 1.365 197 M HN 0.524 nan 8.290 nan 0.000 0.411 198 G N -0.385 108.455 108.800 0.065 0.000 2.408 198 G HA2 -0.152 3.809 3.960 0.001 0.000 0.217 198 G HA3 -0.152 3.809 3.960 0.001 0.000 0.217 198 G C 1.543 176.471 174.900 0.046 0.000 1.150 198 G CA 1.306 46.441 45.100 0.058 0.000 0.776 198 G HN 0.423 nan 8.290 nan 0.000 0.542 199 T N 1.449 116.018 114.554 0.024 0.000 2.788 199 T HA -0.027 4.323 4.350 0.001 0.000 0.268 199 T C 2.393 177.027 174.700 -0.109 0.000 1.044 199 T CA 0.737 62.794 62.100 -0.071 0.000 1.139 199 T CB -0.169 68.591 68.868 -0.181 0.000 0.867 199 T HN 0.144 nan 8.240 nan 0.000 0.454 200 L N 0.673 121.858 121.223 -0.063 0.000 2.093 200 L HA -0.127 4.213 4.340 0.001 0.000 0.208 200 L C 2.909 179.757 176.870 -0.035 0.000 1.085 200 L CA 1.251 56.049 54.840 -0.070 0.000 0.755 200 L CB -0.556 41.479 42.059 -0.040 0.000 0.904 200 L HN 0.321 nan 8.230 nan 0.000 0.435 201 Q N -0.303 119.500 119.800 0.006 0.000 2.061 201 Q HA -0.234 4.107 4.340 0.001 0.000 0.204 201 Q C 2.465 178.469 176.000 0.007 0.000 0.984 201 Q CA 1.731 57.546 55.803 0.020 0.000 0.846 201 Q CB -0.291 28.472 28.738 0.041 0.000 0.902 201 Q HN 0.582 nan 8.270 nan 0.000 0.421 202 A N 1.143 123.967 122.820 0.007 0.000 1.883 202 A HA -0.199 4.122 4.320 0.001 0.000 0.217 202 A C 2.045 179.616 177.584 -0.022 0.000 1.186 202 A CA 1.074 53.120 52.037 0.015 0.000 0.624 202 A CB -0.852 18.189 19.000 0.068 0.000 0.822 202 A HN 0.398 nan 8.150 nan 0.000 0.444 203 L N -0.609 120.574 121.223 -0.066 0.000 2.013 203 L HA -0.217 4.124 4.340 0.001 0.000 0.212 203 L C 2.606 179.441 176.870 -0.058 0.000 1.073 203 L CA 1.992 56.782 54.840 -0.083 0.000 0.753 203 L CB -0.447 41.540 42.059 -0.120 0.000 0.890 203 L HN 0.405 nan 8.230 nan 0.000 0.432 204 E N -0.102 120.070 120.200 -0.046 0.000 2.110 204 E HA -0.194 4.156 4.350 0.001 0.000 0.193 204 E C 2.102 178.687 176.600 -0.024 0.000 0.988 204 E CA 1.257 57.636 56.400 -0.034 0.000 0.804 204 E CB -0.231 29.459 29.700 -0.017 0.000 0.745 204 E HN 0.581 nan 8.360 nan 0.000 0.458 205 A N 0.974 123.785 122.820 -0.015 0.000 1.898 205 A HA -0.117 4.203 4.320 0.001 0.000 0.216 205 A C 2.329 179.901 177.584 -0.020 0.000 1.181 205 A CA 0.992 53.023 52.037 -0.010 0.000 0.620 205 A CB -0.566 18.436 19.000 0.003 0.000 0.819 205 A HN 0.174 nan 8.150 nan 0.000 0.442 206 I N -0.532 120.024 120.570 -0.024 0.000 2.252 206 I HA -0.252 3.918 4.170 0.001 0.000 0.245 206 I C 2.443 178.536 176.117 -0.039 0.000 1.102 206 I CA 1.430 62.710 61.300 -0.032 0.000 1.385 206 I CB -0.222 37.758 38.000 -0.032 0.000 1.064 206 I HN 0.271 nan 8.210 nan 0.000 0.414 207 K N 0.201 120.577 120.400 -0.041 0.000 2.057 207 K HA -0.180 4.140 4.320 0.001 0.000 0.206 207 K C 2.088 178.664 176.600 -0.040 0.000 1.050 207 K CA 1.179 57.440 56.287 -0.043 0.000 0.935 207 K CB -0.241 32.230 32.500 -0.048 0.000 0.715 207 K HN 0.109 nan 8.250 nan 0.000 0.439 208 L N 1.333 122.534 121.223 -0.037 0.000 2.056 208 L HA -0.114 4.227 4.340 0.001 0.000 0.207 208 L C 1.922 178.770 176.870 -0.037 0.000 1.078 208 L CA 1.533 56.350 54.840 -0.038 0.000 0.749 208 L CB -0.364 41.675 42.059 -0.033 0.000 0.901 208 L HN 0.125 nan 8.230 nan 0.000 0.433 209 L N -1.133 120.070 121.223 -0.034 0.000 2.217 209 L HA -0.103 4.237 4.340 0.001 0.000 0.211 209 L C 2.241 179.088 176.870 -0.038 0.000 1.107 209 L CA 1.191 56.010 54.840 -0.034 0.000 0.783 209 L CB -0.596 41.443 42.059 -0.033 0.000 0.919 209 L HN 0.418 nan 8.230 nan 0.000 0.442 210 S N -1.022 114.653 115.700 -0.041 0.000 2.575 210 S HA 0.211 4.682 4.470 0.001 0.000 0.215 210 S C 1.406 175.984 174.600 -0.036 0.000 0.966 210 S CA 0.279 58.454 58.200 -0.041 0.000 0.911 210 S CB 0.511 63.684 63.200 -0.045 0.000 0.780 210 S HN 0.479 nan 8.310 nan 0.000 0.514 211 G N 1.223 110.001 108.800 -0.036 0.000 2.171 211 G HA2 -0.208 3.752 3.960 0.001 0.000 0.238 211 G HA3 -0.208 3.752 3.960 0.001 0.000 0.238 211 G C -0.168 174.712 174.900 -0.035 0.000 1.039 211 G CA -0.017 45.062 45.100 -0.035 0.000 0.759 211 G HN 0.580 nan 8.290 nan 0.000 0.501 212 I N 0.883 121.430 120.570 -0.037 0.000 2.352 212 I HA 0.201 4.372 4.170 0.001 0.000 0.290 212 I C 0.989 177.082 176.117 -0.039 0.000 1.036 212 I CA -0.440 60.838 61.300 -0.037 0.000 1.336 212 I CB 1.200 39.176 38.000 -0.040 0.000 1.407 212 I HN 0.233 nan 8.210 nan 0.000 0.497 213 E N 5.282 125.460 120.200 -0.037 0.000 2.415 213 E HA 0.076 4.427 4.350 0.001 0.000 0.260 213 E C -0.548 176.028 176.600 -0.040 0.000 1.016 213 E CA 0.446 56.823 56.400 -0.037 0.000 0.924 213 E CB 0.658 30.338 29.700 -0.033 0.000 0.961 213 E HN 0.601 nan 8.360 nan 0.000 0.459 214 T N 4.187 118.716 114.554 -0.042 0.000 2.840 214 T HA 0.412 4.762 4.350 0.001 0.000 0.317 214 T C -2.628 172.047 174.700 -0.042 0.000 1.401 214 T CA -1.279 60.794 62.100 -0.045 0.000 1.028 214 T CB 1.309 70.147 68.868 -0.050 0.000 1.317 214 T HN 0.424 nan 8.240 nan 0.000 0.495 215 P HA 0.679 nan 4.420 nan 0.000 0.274 215 P C -1.351 175.932 177.300 -0.028 0.000 1.237 215 P CA -0.498 62.583 63.100 -0.033 0.000 0.793 215 P CB 0.891 32.574 31.700 -0.030 0.000 0.977 216 A N -0.497 122.311 122.820 -0.021 0.000 2.593 216 A HA 0.669 4.989 4.320 0.001 0.000 0.290 216 A C 0.333 177.919 177.584 0.004 0.000 1.126 216 A CA -0.254 51.777 52.037 -0.010 0.000 0.695 216 A CB 0.941 19.923 19.000 -0.030 0.000 1.290 216 A HN 0.962 nan 8.150 nan 0.000 0.414 217 G N -0.420 108.397 108.800 0.028 0.000 2.225 217 G HA2 -0.114 3.847 3.960 0.001 0.000 0.264 217 G HA3 -0.114 3.847 3.960 0.001 0.000 0.264 217 G C -0.154 174.764 174.900 0.030 0.000 1.060 217 G CA 0.828 45.951 45.100 0.039 0.000 0.833 217 G HN 1.041 nan 8.290 nan 0.000 0.498 218 E N -0.784 119.438 120.200 0.037 0.000 2.256 218 E HA 0.577 4.928 4.350 0.001 0.000 0.268 218 E C -0.609 176.028 176.600 0.062 0.000 0.877 218 E CA -1.140 55.282 56.400 0.037 0.000 0.757 218 E CB 1.267 30.983 29.700 0.026 0.000 1.183 218 E HN 0.300 nan 8.360 nan 0.000 0.418 219 L N 4.512 125.773 121.223 0.063 0.000 2.265 219 L HA 0.443 4.783 4.340 0.001 0.000 0.288 219 L C -0.932 176.022 176.870 0.139 0.000 1.058 219 L CA 0.001 54.900 54.840 0.099 0.000 0.809 219 L CB 0.689 42.787 42.059 0.064 0.000 1.179 219 L HN 0.486 nan 8.230 nan 0.000 0.429 220 R N 5.865 126.484 120.500 0.197 0.000 2.295 220 R HA 0.656 4.996 4.340 0.001 0.000 0.324 220 R C -1.256 175.270 176.300 0.376 0.000 0.968 220 R CA -0.490 55.790 56.100 0.300 0.000 0.837 220 R CB 1.153 31.623 30.300 0.284 0.000 1.133 220 R HN 0.622 nan 8.270 nan 0.000 0.450 221 L N 3.592 125.028 121.223 0.355 0.000 2.341 221 L HA 0.547 4.888 4.340 0.001 0.000 0.278 221 L C -0.913 176.008 176.870 0.085 0.000 1.005 221 L CA -0.878 54.088 54.840 0.210 0.000 0.818 221 L CB 1.260 43.403 42.059 0.138 0.000 1.259 221 L HN 0.439 nan 8.230 nan 0.000 0.418 222 F N 2.806 122.523 119.950 -0.390 0.000 2.482 222 F HA 0.423 4.950 4.527 0.000 0.000 0.331 222 F C -0.549 174.986 175.800 -0.441 0.000 1.115 222 F CA -1.078 56.389 58.000 -0.889 0.000 0.955 222 F CB 1.477 39.596 39.000 -1.469 0.000 1.136 222 F HN 0.369 nan 8.300 nan 0.000 0.452 223 D N 3.843 123.743 120.400 -0.834 0.000 2.441 223 D HA 0.274 4.915 4.640 0.001 0.000 0.231 223 D C 0.988 176.612 176.300 -1.127 0.000 1.073 223 D CA -0.191 53.392 54.000 -0.695 0.000 0.850 223 D CB 1.595 42.183 40.800 -0.352 0.000 1.062 223 D HN 0.799 nan 8.370 nan 0.000 0.524 224 G N 3.488 111.586 108.800 -1.170 0.000 2.598 224 G HA2 -0.196 3.764 3.960 0.001 0.000 0.215 224 G HA3 -0.196 3.764 3.960 0.001 0.000 0.215 224 G C 1.356 176.094 174.900 -0.269 0.000 1.131 224 G CA 0.369 44.973 45.100 -0.827 0.000 0.785 224 G HN 0.431 nan 8.290 nan 0.000 0.539 225 K N 0.566 120.759 120.400 -0.346 0.000 2.099 225 K HA -0.006 4.314 4.320 0.001 0.000 0.203 225 K C 2.769 179.208 176.600 -0.269 0.000 1.047 225 K CA 1.095 57.127 56.287 -0.425 0.000 0.963 225 K CB 0.071 32.206 32.500 -0.608 0.000 0.759 225 K HN 0.362 nan 8.250 nan 0.000 0.451 226 S N -0.410 115.145 115.700 -0.243 0.000 2.527 226 S HA 0.025 4.496 4.470 0.001 0.000 0.222 226 S C 0.549 175.089 174.600 -0.099 0.000 0.985 226 S CA 0.433 58.542 58.200 -0.151 0.000 0.921 226 S CB 0.155 63.278 63.200 -0.129 0.000 0.772 226 S HN 0.175 nan 8.310 nan 0.000 0.529 227 S N 0.812 116.426 115.700 -0.143 0.000 3.635 227 S HA -0.151 4.320 4.470 0.001 0.000 0.328 227 S C -0.303 174.369 174.600 0.119 0.000 1.135 227 S CA 0.671 58.885 58.200 0.022 0.000 0.942 227 S CB -1.811 61.444 63.200 0.091 0.000 0.930 227 S HN 0.849 nan 8.310 nan 0.000 0.512 228 Q N -1.128 118.671 119.800 -0.001 0.000 2.345 228 Q HA 0.660 5.001 4.340 0.001 0.000 0.268 228 Q C -0.688 175.370 176.000 0.096 0.000 1.054 228 Q CA -0.566 55.299 55.803 0.103 0.000 0.835 228 Q CB 1.309 30.072 28.738 0.041 0.000 1.339 228 Q HN 0.461 nan 8.270 nan 0.000 0.447 229 W N 1.881 123.298 121.300 0.194 0.000 2.689 229 W HA 0.510 5.170 4.660 0.000 0.000 0.340 229 W C -0.217 176.367 176.519 0.108 0.000 1.060 229 W CA -0.563 56.898 57.345 0.193 0.000 1.218 229 W CB 1.509 31.053 29.460 0.140 0.000 1.410 229 W HN 0.480 nan 8.180 nan 0.000 0.528 230 R N 0.612 121.333 120.500 0.368 0.000 2.771 230 R HA 0.834 5.174 4.340 0.001 0.000 0.274 230 R C -1.283 175.148 176.300 0.219 0.000 0.987 230 R CA -0.941 55.294 56.100 0.224 0.000 0.908 230 R CB 1.887 32.271 30.300 0.140 0.000 1.213 230 R HN 0.300 nan 8.270 nan 0.000 0.468 231 S N 2.434 118.220 115.700 0.143 0.000 2.478 231 S HA 0.527 4.998 4.470 0.001 0.000 0.312 231 S C -0.556 174.087 174.600 0.072 0.000 1.094 231 S CA -0.767 57.498 58.200 0.109 0.000 1.081 231 S CB 1.044 64.285 63.200 0.069 0.000 1.007 231 S HN 0.393 nan 8.310 nan 0.000 0.475 232 L N 2.369 123.630 121.223 0.063 0.000 2.346 232 L HA 0.718 5.059 4.340 0.001 0.000 0.276 232 L C 0.194 177.074 176.870 0.017 0.000 1.006 232 L CA -1.058 53.801 54.840 0.032 0.000 0.817 232 L CB 1.607 43.680 42.059 0.023 0.000 1.272 232 L HN 0.672 nan 8.230 nan 0.000 0.421 233 A N 4.061 126.884 122.820 0.005 0.000 2.409 233 A HA 0.519 4.840 4.320 0.001 0.000 0.267 233 A C -0.037 177.537 177.584 -0.015 0.000 1.127 233 A CA -0.316 51.721 52.037 -0.001 0.000 0.795 233 A CB 0.106 19.105 19.000 -0.003 0.000 1.061 233 A HN 0.662 nan 8.150 nan 0.000 0.502 234 L N 1.381 122.596 121.223 -0.013 0.000 2.476 234 L HA 0.551 4.891 4.340 0.001 0.000 0.255 234 L C 0.697 177.550 176.870 -0.028 0.000 1.218 234 L CA -0.193 54.627 54.840 -0.033 0.000 0.819 234 L CB 0.480 42.531 42.059 -0.013 0.000 1.119 234 L HN 0.859 nan 8.230 nan 0.000 0.485 235 R N 0.649 121.123 120.500 -0.043 0.000 2.522 235 R HA 0.289 4.629 4.340 0.001 0.000 0.283 235 R C -1.120 175.162 176.300 -0.029 0.000 1.074 235 R CA -0.720 55.363 56.100 -0.029 0.000 0.925 235 R CB 1.135 31.412 30.300 -0.038 0.000 1.205 235 R HN 0.612 nan 8.270 nan 0.000 0.436 236 R N 2.791 123.289 120.500 -0.003 0.000 2.694 236 R HA 0.589 4.929 4.340 0.001 0.000 0.268 236 R C -0.730 175.561 176.300 -0.016 0.000 1.061 236 R CA -0.115 55.985 56.100 0.001 0.000 1.133 236 R CB 0.811 31.131 30.300 0.033 0.000 1.020 236 R HN 0.495 nan 8.270 nan 0.000 0.475 237 A N 2.364 125.171 122.820 -0.023 0.000 2.274 237 A HA 0.276 4.596 4.320 0.001 0.000 0.309 237 A C 0.844 178.420 177.584 -0.014 0.000 1.226 237 A CA -0.781 51.240 52.037 -0.027 0.000 0.853 237 A CB 1.401 20.378 19.000 -0.038 0.000 1.146 237 A HN 0.892 nan 8.150 nan 0.000 0.518 238 S N 2.402 118.095 115.700 -0.011 0.000 2.374 238 S HA -0.151 4.319 4.470 0.001 0.000 0.227 238 S C 1.749 176.345 174.600 -0.006 0.000 1.037 238 S CA 2.130 60.327 58.200 -0.005 0.000 1.024 238 S CB -0.125 63.072 63.200 -0.005 0.000 0.861 238 S HN 1.064 nan 8.310 nan 0.000 0.456 239 G N -0.271 108.524 108.800 -0.009 0.000 3.314 239 G HA2 0.099 4.060 3.960 0.001 0.000 0.238 239 G HA3 0.099 4.060 3.960 0.001 0.000 0.238 239 G C 0.210 175.104 174.900 -0.011 0.000 1.184 239 G CA -0.353 44.742 45.100 -0.008 0.000 0.806 239 G HN 0.533 nan 8.290 nan 0.000 0.536 240 C N 2.699 121.990 119.300 -0.015 0.000 2.592 240 C HA 0.193 4.653 4.460 0.001 0.000 0.408 240 C C 0.131 175.107 174.990 -0.023 0.000 1.436 240 C CA -1.298 57.707 59.018 -0.021 0.000 1.595 240 C CB 0.856 28.578 27.740 -0.029 0.000 2.487 240 C HN 0.376 nan 8.230 nan 0.000 0.610 241 P HA -0.037 nan 4.420 nan 0.000 0.237 241 P C 1.154 178.432 177.300 -0.037 0.000 1.178 241 P CA 1.074 64.161 63.100 -0.021 0.000 0.766 241 P CB 0.182 31.876 31.700 -0.011 0.000 0.876 242 V N 0.373 120.253 119.914 -0.056 0.000 2.521 242 V HA -0.060 4.060 4.120 0.001 0.000 0.239 242 V C 2.597 178.608 176.094 -0.140 0.000 1.053 242 V CA 1.847 64.089 62.300 -0.097 0.000 1.073 242 V CB -0.602 31.151 31.823 -0.116 0.000 0.746 242 V HN 0.275 nan 8.190 nan 0.000 0.476 243 C N -0.133 119.080 119.300 -0.144 0.000 3.038 243 C HA 0.455 4.915 4.460 0.001 0.000 0.279 243 C C 2.459 177.418 174.990 -0.052 0.000 1.276 243 C CA -0.226 58.698 59.018 -0.157 0.000 1.697 243 C CB -1.042 26.574 27.740 -0.206 0.000 2.032 243 C HN 0.464 nan 8.230 nan 0.000 0.636 244 G N 1.186 109.962 108.800 -0.039 0.000 2.501 244 G HA2 0.356 4.317 3.960 0.001 0.000 0.220 244 G HA3 0.356 4.317 3.960 0.001 0.000 0.220 244 G C 1.175 176.073 174.900 -0.003 0.000 1.114 244 G CA 1.079 46.171 45.100 -0.014 0.000 0.757 244 G HN 1.662 nan 8.290 nan 0.000 0.559 245 G N 0.000 108.796 108.800 -0.007 0.000 5.446 245 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 245 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 245 G CA 0.000 45.104 45.100 0.007 0.000 0.502 245 G HN 0.000 nan 8.290 nan 0.000 0.925