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 3gr8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNTMLFSPYT IRGLTLKNRI VMSPMCMYSC DTKDGAVRTW HKIHYPARAV DATA SEQUENCE GQVGLIIVEA TGVTPQGRIS ERDLGIWSDD HIAGLRELVG LVKEHGAAIG DATA SEQUENCE IQLAHAGRKS QVPGEIIAPS AVPFDDSSPT PKEMTKADIE ETVQAFQNGA DATA SEQUENCE RRAKEAGFDV IEIHAAHGYL INEFLSPLSN RRQDEYGGSP ENRYRFLGEV DATA SEQUENCE IDAVREVWDG PLFVRISASD YHPDGLTAKD YVPYAKRMKE QGVDLVDVSS DATA SEQUENCE GAIVPARMNV YPGYQVPFAE LIRREADIPT GAVGLITSGW QAEEILQNGR DATA SEQUENCE ADLVFLGREL LRNPYWPYAA ARELGAKISA PVQYERGWRF 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 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 N N 2.713 121.418 118.700 0.009 0.000 2.420 2 N HA 0.417 4.407 4.740 -1.251 0.000 0.262 2 N C -0.529 175.005 175.510 0.041 0.000 1.144 2 N CA 0.666 53.732 53.050 0.026 0.000 0.952 2 N CB 0.856 39.356 38.487 0.021 0.000 1.081 2 N HN 0.638 nan 8.380 nan 0.000 0.480 3 T N 0.514 115.115 114.554 0.077 0.000 2.950 3 T HA 0.309 3.909 4.350 -1.251 0.000 0.288 3 T C 1.124 175.873 174.700 0.081 0.000 1.035 3 T CA -0.822 61.329 62.100 0.085 0.000 1.028 3 T CB 1.270 70.233 68.868 0.157 0.000 1.109 3 T HN 0.467 nan 8.240 nan 0.000 0.514 4 M N 0.815 120.436 119.600 0.036 0.000 2.394 4 M HA 0.166 3.895 4.480 -1.251 0.000 0.266 4 M C 1.710 178.007 176.300 -0.005 0.000 1.098 4 M CA 0.639 55.952 55.300 0.022 0.000 1.149 4 M CB -0.309 32.288 32.600 -0.005 0.000 1.369 4 M HN 0.687 nan 8.290 nan 0.000 0.450 5 L N 0.268 121.457 121.223 -0.056 0.000 2.042 5 L HA -0.102 3.488 4.340 -1.251 0.000 0.210 5 L C 0.640 177.303 176.870 -0.345 0.000 1.076 5 L CA 2.021 56.724 54.840 -0.228 0.000 0.749 5 L CB -0.549 41.308 42.059 -0.336 0.000 0.893 5 L HN 0.278 nan 8.230 nan 0.000 0.432 6 F N -0.309 119.677 119.950 0.059 0.000 2.819 6 F HA 0.314 4.091 4.527 -1.250 0.000 0.294 6 F C 0.938 176.779 175.800 0.068 0.000 1.166 6 F CA -0.262 57.780 58.000 0.070 0.000 1.374 6 F CB -0.550 38.486 39.000 0.059 0.000 0.956 6 F HN 0.056 nan 8.300 nan 0.000 0.509 7 S N -0.498 115.297 115.700 0.159 0.000 2.565 7 S HA 0.653 4.372 4.470 -1.251 0.000 0.290 7 S C -2.832 171.854 174.600 0.143 0.000 1.150 7 S CA -1.866 56.417 58.200 0.138 0.000 1.058 7 S CB 1.910 65.174 63.200 0.107 0.000 1.032 7 S HN -0.154 nan 8.310 nan 0.000 0.510 8 P HA 0.235 nan 4.420 nan 0.000 0.270 8 P C -1.413 176.011 177.300 0.207 0.000 1.223 8 P CA -0.076 63.113 63.100 0.148 0.000 0.785 8 P CB 0.087 31.849 31.700 0.103 0.000 0.923 9 Y N 0.134 120.469 120.300 0.058 0.000 2.361 9 Y HA 0.359 4.158 4.550 -1.252 0.000 0.328 9 Y C -0.940 174.999 175.900 0.066 0.000 1.044 9 Y CA -0.333 57.801 58.100 0.058 0.000 1.085 9 Y CB 1.250 39.747 38.460 0.060 0.000 1.194 9 Y HN 0.164 nan 8.280 nan 0.000 0.438 10 T N 7.653 121.970 114.554 -0.395 0.000 2.767 10 T HA 0.481 4.081 4.350 -1.251 0.000 0.284 10 T C -1.134 173.342 174.700 -0.373 0.000 0.973 10 T CA -0.235 61.708 62.100 -0.260 0.000 0.996 10 T CB 0.658 69.430 68.868 -0.159 0.000 0.927 10 T HN 0.514 nan 8.240 nan 0.000 0.456 11 I N 4.539 125.038 120.570 -0.119 0.000 2.448 11 I HA 0.406 3.826 4.170 -1.251 0.000 0.281 11 I C 0.622 176.751 176.117 0.020 0.000 1.027 11 I CA -0.115 61.182 61.300 -0.006 0.000 1.111 11 I CB 0.150 38.295 38.000 0.241 0.000 1.236 11 I HN 0.531 nan 8.210 nan 0.000 0.452 12 R N 4.758 125.251 120.500 -0.011 0.000 3.977 12 R HA -0.199 3.391 4.340 -1.251 0.000 0.428 12 R C 0.929 177.200 176.300 -0.048 0.000 1.079 12 R CA 0.983 57.068 56.100 -0.025 0.000 1.269 12 R CB -2.174 28.113 30.300 -0.022 0.000 1.856 12 R HN 1.302 nan 8.270 nan 0.000 0.551 13 G N -0.391 108.383 108.800 -0.045 0.000 2.229 13 G HA2 -0.225 2.985 3.960 -1.251 0.000 0.189 13 G HA3 -0.225 2.985 3.960 -1.251 0.000 0.189 13 G C -0.254 174.628 174.900 -0.030 0.000 1.000 13 G CA -0.019 45.054 45.100 -0.044 0.000 0.663 13 G HN 0.187 nan 8.290 nan 0.000 0.493 14 L N 2.767 123.983 121.223 -0.013 0.000 2.276 14 L HA 0.787 4.377 4.340 -1.251 0.000 0.286 14 L C -0.017 176.870 176.870 0.029 0.000 1.061 14 L CA -0.055 54.794 54.840 0.015 0.000 0.807 14 L CB 1.470 43.554 42.059 0.043 0.000 1.177 14 L HN 0.031 nan 8.230 nan 0.000 0.429 15 T N 6.783 121.356 114.554 0.032 0.000 2.743 15 T HA 0.470 4.070 4.350 -1.251 0.000 0.292 15 T C -0.047 174.703 174.700 0.083 0.000 0.972 15 T CA -0.299 61.828 62.100 0.045 0.000 0.967 15 T CB 0.227 69.113 68.868 0.029 0.000 0.926 15 T HN 0.432 nan 8.240 nan 0.000 0.459 16 L N 4.205 125.506 121.223 0.129 0.000 2.326 16 L HA 0.377 3.966 4.340 -1.251 0.000 0.278 16 L C 1.811 178.765 176.870 0.140 0.000 1.092 16 L CA -0.706 54.221 54.840 0.145 0.000 0.810 16 L CB 0.938 43.112 42.059 0.193 0.000 1.153 16 L HN 0.702 nan 8.230 nan 0.000 0.439 17 K N 1.221 121.697 120.400 0.127 0.000 2.365 17 K HA -0.042 3.527 4.320 -1.251 0.000 0.199 17 K C 0.147 176.847 176.600 0.166 0.000 1.045 17 K CA 0.776 57.144 56.287 0.135 0.000 0.962 17 K CB -0.074 32.504 32.500 0.130 0.000 0.759 17 K HN 0.798 nan 8.250 nan 0.000 0.469 18 N N -1.161 117.632 118.700 0.155 0.000 3.344 18 N HA 0.223 4.213 4.740 -1.251 0.000 0.296 18 N C -0.406 175.138 175.510 0.058 0.000 1.571 18 N CA -1.125 51.999 53.050 0.124 0.000 0.844 18 N CB 0.642 39.222 38.487 0.155 0.000 1.718 18 N HN -0.254 nan 8.380 nan 0.000 0.589 19 R N -0.351 120.127 120.500 -0.036 0.000 2.362 19 R HA 0.414 4.004 4.340 -1.251 0.000 0.227 19 R C -0.164 176.079 176.300 -0.096 0.000 0.905 19 R CA -0.196 55.856 56.100 -0.080 0.000 1.067 19 R CB -0.703 29.526 30.300 -0.118 0.000 1.078 19 R HN 0.620 nan 8.270 nan 0.000 0.516 20 I N 1.671 122.201 120.570 -0.066 0.000 2.396 20 I HA 0.107 3.527 4.170 -1.251 0.000 0.289 20 I C -0.099 175.960 176.117 -0.096 0.000 1.056 20 I CA -0.372 60.898 61.300 -0.049 0.000 1.365 20 I CB 1.235 39.283 38.000 0.079 0.000 1.407 20 I HN -0.367 nan 8.210 nan 0.000 0.509 21 V N 7.357 127.135 119.914 -0.227 0.000 2.540 21 V HA 0.311 3.681 4.120 -1.251 0.000 0.302 21 V C 0.041 175.949 176.094 -0.311 0.000 1.035 21 V CA -0.723 61.350 62.300 -0.379 0.000 0.873 21 V CB 1.968 33.220 31.823 -0.951 0.000 0.992 21 V HN 0.713 nan 8.190 nan 0.000 0.428 22 M N 3.858 123.355 119.600 -0.172 0.000 2.193 22 M HA 0.285 4.014 4.480 -1.251 0.000 0.342 22 M C 0.466 176.751 176.300 -0.025 0.000 1.413 22 M CA 0.280 55.545 55.300 -0.059 0.000 1.191 22 M CB 0.587 33.211 32.600 0.040 0.000 1.633 22 M HN 0.772 nan 8.290 nan 0.000 0.458 23 S N 7.090 122.814 115.700 0.039 0.000 2.549 23 S HA 0.245 3.965 4.470 -1.251 0.000 0.286 23 S C -2.206 172.496 174.600 0.169 0.000 1.314 23 S CA -1.105 57.212 58.200 0.195 0.000 1.062 23 S CB 0.382 63.719 63.200 0.229 0.000 0.865 23 S HN 0.540 nan 8.310 nan 0.000 0.498 24 P HA 0.050 nan 4.420 nan 0.000 0.261 24 P C -1.012 176.365 177.300 0.129 0.000 1.203 24 P CA 0.518 63.703 63.100 0.141 0.000 0.767 24 P CB 0.041 31.782 31.700 0.069 0.000 0.785 25 M N 3.235 122.944 119.600 0.181 0.000 2.151 25 M HA 0.226 3.955 4.480 -1.251 0.000 0.290 25 M C -0.297 176.057 176.300 0.090 0.000 0.965 25 M CA -0.605 54.777 55.300 0.136 0.000 0.930 25 M CB 1.854 34.550 32.600 0.160 0.000 1.560 25 M HN 0.233 nan 8.290 nan 0.000 0.438 26 C N 3.944 123.222 119.300 -0.037 0.000 2.596 26 C HA 0.094 3.804 4.460 -1.251 0.000 0.414 26 C C 1.730 176.526 174.990 -0.323 0.000 1.396 26 C CA -0.019 58.813 59.018 -0.309 0.000 1.698 26 C CB 0.050 27.360 27.740 -0.716 0.000 2.572 26 C HN 0.856 nan 8.230 nan 0.000 0.604 27 M N 1.630 121.064 119.600 -0.277 0.000 2.421 27 M HA 0.124 3.854 4.480 -1.251 0.000 0.258 27 M C 0.389 176.605 176.300 -0.140 0.000 1.122 27 M CA 0.282 55.478 55.300 -0.173 0.000 1.078 27 M CB -0.492 32.047 32.600 -0.102 0.000 1.380 27 M HN 0.839 nan 8.290 nan 0.000 0.499 28 Y N -0.194 120.083 120.300 -0.038 0.000 3.225 28 Y HA -0.256 3.543 4.550 -1.252 0.000 0.211 28 Y C 0.855 176.675 175.900 -0.133 0.000 1.223 28 Y CA 0.544 58.611 58.100 -0.056 0.000 1.284 28 Y CB -3.004 35.411 38.460 -0.075 0.000 1.367 28 Y HN 0.131 nan 8.280 nan 0.000 0.566 29 S N -1.720 113.956 115.700 -0.040 0.000 2.663 29 S HA 0.142 3.862 4.470 -1.251 0.000 0.243 29 S C 0.392 175.039 174.600 0.079 0.000 1.009 29 S CA -0.054 58.034 58.200 -0.187 0.000 0.988 29 S CB 0.582 63.377 63.200 -0.674 0.000 0.896 29 S HN 0.597 nan 8.310 nan 0.000 0.502 30 C N 4.818 124.229 119.300 0.185 0.000 2.298 30 C HA 0.184 3.894 4.460 -1.251 0.000 0.451 30 C C 1.671 176.731 174.990 0.116 0.000 1.028 30 C CA -0.986 58.151 59.018 0.200 0.000 1.324 30 C CB -1.710 26.125 27.740 0.159 0.000 1.534 30 C HN 0.625 nan 8.230 nan 0.000 0.528 31 D N 2.091 122.545 120.400 0.089 0.000 2.218 31 D HA -0.179 3.710 4.640 -1.251 0.000 0.204 31 D C 1.539 177.878 176.300 0.064 0.000 0.976 31 D CA 1.814 55.848 54.000 0.056 0.000 0.853 31 D CB -0.505 40.318 40.800 0.039 0.000 0.939 31 D HN 0.661 nan 8.370 nan 0.000 0.481 32 T N -2.048 112.554 114.554 0.080 0.000 3.118 32 T HA 0.031 3.630 4.350 -1.251 0.000 0.260 32 T C 0.992 175.745 174.700 0.089 0.000 1.139 32 T CA 0.156 62.301 62.100 0.075 0.000 1.085 32 T CB -0.304 68.609 68.868 0.074 0.000 0.934 32 T HN 0.227 nan 8.240 nan 0.000 0.518 33 K N 1.151 121.612 120.400 0.102 0.000 3.130 33 K HA -0.159 3.410 4.320 -1.251 0.000 0.282 33 K C -0.282 176.427 176.600 0.181 0.000 1.145 33 K CA 1.068 57.428 56.287 0.122 0.000 0.831 33 K CB -1.395 31.159 32.500 0.089 0.000 1.226 33 K HN 0.737 nan 8.250 nan 0.000 0.478 34 D N -1.021 119.493 120.400 0.189 0.000 2.479 34 D HA 0.192 4.082 4.640 -1.251 0.000 0.218 34 D C 0.979 177.426 176.300 0.246 0.000 1.177 34 D CA 0.425 54.587 54.000 0.272 0.000 0.830 34 D CB 0.309 41.208 40.800 0.164 0.000 1.014 34 D HN 0.275 nan 8.370 nan 0.000 0.503 35 G N 0.030 108.916 108.800 0.144 0.000 2.168 35 G HA2 -0.179 3.030 3.960 -1.251 0.000 0.263 35 G HA3 -0.179 3.030 3.960 -1.251 0.000 0.263 35 G C 0.539 175.364 174.900 -0.125 0.000 0.977 35 G CA 0.149 45.175 45.100 -0.124 0.000 0.659 35 G HN 0.857 nan 8.290 nan 0.000 0.533 36 A N -0.208 122.629 122.820 0.030 0.000 2.388 36 A HA 0.685 4.254 4.320 -1.251 0.000 0.257 36 A C 0.822 178.396 177.584 -0.017 0.000 1.095 36 A CA 0.141 52.202 52.037 0.040 0.000 0.791 36 A CB 0.970 19.995 19.000 0.042 0.000 1.029 36 A HN 1.158 nan 8.150 nan 0.000 0.489 37 V N 4.443 124.330 119.914 -0.045 0.000 2.599 37 V HA 0.119 3.489 4.120 -1.251 0.000 0.300 37 V C 0.581 176.758 176.094 0.138 0.000 1.034 37 V CA 0.273 62.534 62.300 -0.065 0.000 1.115 37 V CB -0.122 31.687 31.823 -0.023 0.000 0.934 37 V HN 0.916 nan 8.190 nan 0.000 0.485 38 R N 2.780 123.533 120.500 0.422 0.000 2.875 38 R HA 0.441 4.031 4.340 -1.251 0.000 0.251 38 R C 1.322 177.837 176.300 0.358 0.000 1.123 38 R CA -0.678 55.650 56.100 0.379 0.000 1.064 38 R CB 0.458 30.975 30.300 0.362 0.000 1.205 38 R HN 0.642 nan 8.270 nan 0.000 0.503 39 T N 1.149 115.840 114.554 0.228 0.000 2.737 39 T HA -0.177 3.423 4.350 -1.251 0.000 0.269 39 T C 1.373 176.173 174.700 0.166 0.000 1.040 39 T CA 1.444 63.645 62.100 0.170 0.000 1.142 39 T CB -0.114 68.831 68.868 0.128 0.000 0.861 39 T HN 0.539 nan 8.240 nan 0.000 0.456 40 W N 1.888 123.178 121.300 -0.016 0.000 2.333 40 W HA -0.247 3.662 4.660 -1.252 0.000 0.316 40 W C 1.921 178.382 176.519 -0.096 0.000 1.215 40 W CA 1.796 59.063 57.345 -0.129 0.000 1.278 40 W CB -0.703 28.575 29.460 -0.304 0.000 1.154 40 W HN 0.528 nan 8.180 nan 0.000 0.486 41 H N 0.243 119.464 119.070 0.253 0.000 2.387 41 H HA -0.096 3.710 4.556 -1.250 0.000 0.299 41 H C 2.122 177.562 175.328 0.188 0.000 1.090 41 H CA 2.202 58.407 56.048 0.262 0.000 1.332 41 H CB -0.445 29.561 29.762 0.406 0.000 1.386 41 H HN 0.086 nan 8.280 nan 0.000 0.516 42 K N 0.055 120.598 120.400 0.238 0.000 2.362 42 K HA -0.032 3.538 4.320 -1.251 0.000 0.200 42 K C 1.073 177.705 176.600 0.052 0.000 1.046 42 K CA 0.648 57.023 56.287 0.148 0.000 0.952 42 K CB 0.397 32.969 32.500 0.120 0.000 0.753 42 K HN 0.315 nan 8.250 nan 0.000 0.466 43 I N -0.736 119.799 120.570 -0.059 0.000 3.172 43 I HA -0.077 3.342 4.170 -1.251 0.000 0.278 43 I C 2.255 178.231 176.117 -0.234 0.000 1.174 43 I CA 0.893 62.107 61.300 -0.145 0.000 1.445 43 I CB -0.869 37.000 38.000 -0.218 0.000 1.175 43 I HN 0.163 nan 8.210 nan 0.000 0.447 44 H N 1.344 120.095 119.070 -0.532 0.000 2.270 44 H HA -0.200 3.605 4.556 -1.251 0.000 0.299 44 H C 2.129 177.246 175.328 -0.352 0.000 1.077 44 H CA 2.358 58.018 56.048 -0.646 0.000 1.294 44 H CB -0.297 28.873 29.762 -0.987 0.000 1.371 44 H HN 0.155 nan 8.280 nan 0.000 0.491 45 Y N -0.181 119.999 120.300 -0.201 0.000 2.184 45 Y HA 0.041 3.841 4.550 -1.251 0.000 0.290 45 Y C -0.510 175.330 175.900 -0.100 0.000 1.129 45 Y CA 0.778 58.771 58.100 -0.179 0.000 1.144 45 Y CB -1.468 36.997 38.460 0.008 0.000 0.995 45 Y HN 0.376 nan 8.280 nan 0.000 0.513 46 P HA -0.164 nan 4.420 nan 0.000 0.219 46 P C 1.344 178.634 177.300 -0.018 0.000 1.146 46 P CA 2.054 65.201 63.100 0.079 0.000 0.808 46 P CB -0.128 31.636 31.700 0.107 0.000 0.779 47 A N -0.171 122.633 122.820 -0.026 0.000 1.940 47 A HA -0.220 3.350 4.320 -1.251 0.000 0.219 47 A C 2.185 179.844 177.584 0.126 0.000 1.176 47 A CA 1.695 53.757 52.037 0.042 0.000 0.631 47 A CB -0.928 18.066 19.000 -0.009 0.000 0.814 47 A HN 0.033 nan 8.150 nan 0.000 0.446 48 R N -0.289 120.240 120.500 0.049 0.000 2.148 48 R HA 0.172 3.762 4.340 -1.251 0.000 0.223 48 R C 2.270 178.627 176.300 0.095 0.000 1.088 48 R CA 1.168 57.330 56.100 0.104 0.000 0.985 48 R CB -0.724 29.604 30.300 0.047 0.000 0.880 48 R HN 0.503 nan 8.270 nan 0.000 0.451 49 A N 0.118 122.965 122.820 0.046 0.000 1.873 49 A HA -0.085 3.484 4.320 -1.251 0.000 0.215 49 A C 2.168 179.714 177.584 -0.063 0.000 1.186 49 A CA 1.418 53.479 52.037 0.040 0.000 0.616 49 A CB -0.619 18.443 19.000 0.104 0.000 0.823 49 A HN 0.096 nan 8.150 nan 0.000 0.442 50 V N 0.093 119.845 119.914 -0.269 0.000 2.490 50 V HA -0.176 3.194 4.120 -1.251 0.000 0.250 50 V C 2.595 178.549 176.094 -0.234 0.000 1.061 50 V CA 1.765 63.845 62.300 -0.366 0.000 1.064 50 V CB -1.240 30.370 31.823 -0.355 0.000 0.670 50 V HN 0.629 nan 8.190 nan 0.000 0.461 51 G N -1.336 107.409 108.800 -0.093 0.000 2.776 51 G HA2 -0.083 3.127 3.960 -1.251 0.000 0.209 51 G HA3 -0.083 3.127 3.960 -1.251 0.000 0.209 51 G C 0.752 175.802 174.900 0.251 0.000 1.145 51 G CA 0.428 45.542 45.100 0.024 0.000 0.791 51 G HN 0.487 nan 8.290 nan 0.000 0.530 52 Q N -1.697 118.214 119.800 0.185 0.000 2.493 52 Q HA -0.144 3.445 4.340 -1.251 0.000 0.260 52 Q C 0.326 176.479 176.000 0.255 0.000 0.873 52 Q CA 0.436 56.381 55.803 0.237 0.000 1.150 52 Q CB -2.566 26.386 28.738 0.357 0.000 1.393 52 Q HN 0.359 nan 8.270 nan 0.000 0.607 53 V N 0.390 120.431 119.914 0.211 0.000 2.585 53 V HA 0.223 3.592 4.120 -1.251 0.000 0.296 53 V C 1.976 178.151 176.094 0.135 0.000 1.035 53 V CA 1.294 63.701 62.300 0.178 0.000 1.084 53 V CB 1.282 33.186 31.823 0.135 0.000 0.953 53 V HN 0.492 nan 8.190 nan 0.000 0.483 54 G N 4.431 113.302 108.800 0.118 0.000 2.404 54 G HA2 -0.031 3.178 3.960 -1.251 0.000 0.215 54 G HA3 -0.031 3.178 3.960 -1.251 0.000 0.215 54 G C 0.231 175.176 174.900 0.076 0.000 1.174 54 G CA 0.596 45.758 45.100 0.103 0.000 0.780 54 G HN 0.488 nan 8.290 nan 0.000 0.537 55 L N 0.063 121.309 121.223 0.038 0.000 2.409 55 L HA 0.644 4.234 4.340 -1.251 0.000 0.272 55 L C -1.301 175.565 176.870 -0.007 0.000 0.980 55 L CA -0.934 53.920 54.840 0.023 0.000 0.826 55 L CB 2.068 44.142 42.059 0.025 0.000 1.268 55 L HN 0.037 nan 8.230 nan 0.000 0.407 56 I N 6.464 127.049 120.570 0.024 0.000 2.390 56 I HA 0.358 3.778 4.170 -1.251 0.000 0.283 56 I C -0.589 175.541 176.117 0.022 0.000 1.016 56 I CA -0.539 60.784 61.300 0.039 0.000 1.151 56 I CB 1.327 39.377 38.000 0.083 0.000 1.293 56 I HN 0.392 nan 8.210 nan 0.000 0.458 57 I N 7.077 127.661 120.570 0.024 0.000 2.337 57 I HA 0.178 3.597 4.170 -1.251 0.000 0.291 57 I C 0.528 176.643 176.117 -0.002 0.000 1.046 57 I CA -0.379 60.931 61.300 0.016 0.000 1.324 57 I CB 1.011 39.054 38.000 0.072 0.000 1.409 57 I HN 0.150 nan 8.210 nan 0.000 0.494 58 V N 7.061 126.890 119.914 -0.140 0.000 2.740 58 V HA -0.023 3.347 4.120 -1.251 0.000 0.303 58 V C 1.119 177.189 176.094 -0.039 0.000 1.054 58 V CA -0.520 61.615 62.300 -0.275 0.000 1.106 58 V CB 0.447 32.070 31.823 -0.333 0.000 0.957 58 V HN 0.877 nan 8.190 nan 0.000 0.486 59 E N 3.899 124.187 120.200 0.146 0.000 2.478 59 E HA 0.160 3.760 4.350 -1.251 0.000 0.262 59 E C 0.252 176.853 176.600 0.002 0.000 1.243 59 E CA -0.166 56.307 56.400 0.121 0.000 1.039 59 E CB 0.435 30.238 29.700 0.170 0.000 0.983 59 E HN 0.789 nan 8.360 nan 0.000 0.479 60 A N 1.743 124.563 122.820 -0.001 0.000 2.561 60 A HA 0.100 3.670 4.320 -1.251 0.000 0.251 60 A C -0.192 177.338 177.584 -0.090 0.000 1.062 60 A CA 0.326 52.353 52.037 -0.017 0.000 0.761 60 A CB -0.364 18.635 19.000 -0.001 0.000 0.986 60 A HN 0.504 nan 8.150 nan 0.000 0.510 61 T N 2.994 117.475 114.554 -0.121 0.000 2.772 61 T HA 0.512 4.112 4.350 -1.251 0.000 0.288 61 T C 0.670 175.269 174.700 -0.168 0.000 0.994 61 T CA 0.283 62.279 62.100 -0.173 0.000 0.951 61 T CB 1.403 70.125 68.868 -0.243 0.000 0.933 61 T HN 0.979 nan 8.240 nan 0.000 0.447 62 G N 1.538 110.264 108.800 -0.124 0.000 2.313 62 G HA2 0.292 3.501 3.960 -1.251 0.000 0.250 62 G HA3 0.292 3.501 3.960 -1.251 0.000 0.250 62 G C 1.270 176.148 174.900 -0.036 0.000 1.281 62 G CA -0.533 44.514 45.100 -0.087 0.000 0.917 62 G HN 0.763 nan 8.290 nan 0.000 0.501 63 V N 0.757 120.573 119.914 -0.164 0.000 3.129 63 V HA 0.208 3.577 4.120 -1.251 0.000 0.259 63 V C 1.171 177.289 176.094 0.039 0.000 1.116 63 V CA 1.296 63.501 62.300 -0.158 0.000 1.127 63 V CB -1.285 30.233 31.823 -0.507 0.000 0.742 63 V HN 0.886 nan 8.190 nan 0.000 0.474 64 T N -5.137 109.415 114.554 -0.003 0.000 2.896 64 T HA 0.593 4.193 4.350 -1.251 0.000 0.297 64 T C -2.331 172.128 174.700 -0.402 0.000 1.108 64 T CA -1.507 60.523 62.100 -0.117 0.000 1.004 64 T CB 2.060 70.871 68.868 -0.094 0.000 1.159 64 T HN -0.066 nan 8.240 nan 0.000 0.499 65 P HA -0.176 nan 4.420 nan 0.000 0.214 65 P C 1.591 178.599 177.300 -0.487 0.000 1.163 65 P CA 1.523 63.992 63.100 -1.052 0.000 0.889 65 P CB -0.034 31.068 31.700 -0.996 0.000 0.790 66 Q N -0.888 118.694 119.800 -0.363 0.000 2.488 66 Q HA 0.028 3.618 4.340 -1.251 0.000 0.211 66 Q C 1.777 177.561 176.000 -0.359 0.000 0.967 66 Q CA 1.393 57.047 55.803 -0.249 0.000 0.926 66 Q CB -1.098 27.556 28.738 -0.139 0.000 0.992 66 Q HN 0.138 nan 8.270 nan 0.000 0.506 67 G N 0.787 109.257 108.800 -0.551 0.000 2.712 67 G HA2 0.008 3.217 3.960 -1.251 0.000 0.212 67 G HA3 0.008 3.217 3.960 -1.251 0.000 0.212 67 G C 0.420 174.993 174.900 -0.545 0.000 1.142 67 G CA -0.536 43.925 45.100 -1.065 0.000 0.789 67 G HN 0.130 nan 8.290 nan 0.000 0.535 68 R N -0.389 119.929 120.500 -0.303 0.000 2.738 68 R HA 0.304 3.893 4.340 -1.251 0.000 0.268 68 R C 1.195 177.401 176.300 -0.156 0.000 1.062 68 R CA -0.316 55.683 56.100 -0.167 0.000 1.158 68 R CB 0.887 31.158 30.300 -0.048 0.000 1.046 68 R HN 0.096 nan 8.270 nan 0.000 0.493 69 I N -0.027 120.476 120.570 -0.113 0.000 2.277 69 I HA -0.147 3.273 4.170 -1.251 0.000 0.243 69 I C 1.002 177.150 176.117 0.051 0.000 1.094 69 I CA 0.972 62.255 61.300 -0.029 0.000 1.393 69 I CB -0.063 37.955 38.000 0.030 0.000 1.078 69 I HN 0.625 nan 8.210 nan 0.000 0.417 70 S N -0.903 114.853 115.700 0.094 0.000 2.661 70 S HA 0.315 4.035 4.470 -1.251 0.000 0.285 70 S C 0.173 174.825 174.600 0.087 0.000 1.138 70 S CA -0.804 57.457 58.200 0.103 0.000 0.855 70 S CB 1.610 64.919 63.200 0.182 0.000 1.136 70 S HN 0.144 nan 8.310 nan 0.000 0.484 71 E N 0.122 120.365 120.200 0.071 0.000 2.516 71 E HA 0.015 3.614 4.350 -1.251 0.000 0.199 71 E C 0.834 177.498 176.600 0.108 0.000 1.069 71 E CA 0.365 56.812 56.400 0.077 0.000 0.876 71 E CB -0.096 29.636 29.700 0.053 0.000 0.843 71 E HN 0.457 nan 8.360 nan 0.000 0.530 72 R N 1.094 121.670 120.500 0.127 0.000 2.466 72 R HA 0.121 3.711 4.340 -1.251 0.000 0.279 72 R C -0.422 175.954 176.300 0.128 0.000 0.976 72 R CA -0.131 56.050 56.100 0.135 0.000 1.081 72 R CB 0.280 30.668 30.300 0.147 0.000 1.215 72 R HN 0.016 nan 8.270 nan 0.000 0.546 73 D N 0.782 121.239 120.400 0.095 0.000 2.348 73 D HA 0.215 4.104 4.640 -1.251 0.000 0.249 73 D C 0.317 176.616 176.300 -0.002 0.000 1.110 73 D CA -0.397 53.614 54.000 0.018 0.000 0.967 73 D CB 1.024 41.817 40.800 -0.012 0.000 1.139 73 D HN -0.104 nan 8.370 nan 0.000 0.466 74 L N 0.492 121.667 121.223 -0.081 0.000 2.439 74 L HA 0.458 4.048 4.340 -1.251 0.000 0.269 74 L C 1.119 177.828 176.870 -0.268 0.000 1.179 74 L CA -0.061 54.660 54.840 -0.198 0.000 0.828 74 L CB 0.559 42.476 42.059 -0.237 0.000 1.106 74 L HN 0.342 nan 8.230 nan 0.000 0.467 75 G N 1.655 110.110 108.800 -0.576 0.000 2.600 75 G HA2 0.664 3.874 3.960 -1.251 0.000 0.303 75 G HA3 0.664 3.874 3.960 -1.251 0.000 0.303 75 G C -0.461 173.613 174.900 -1.375 0.000 1.253 75 G CA -0.296 44.214 45.100 -0.984 0.000 0.974 75 G HN 0.658 nan 8.290 nan 0.000 0.483 76 I N -0.095 119.845 120.570 -1.051 0.000 3.768 76 I HA 0.180 3.599 4.170 -1.251 0.000 0.328 76 I C 0.565 176.554 176.117 -0.214 0.000 1.413 76 I CA -0.560 60.369 61.300 -0.618 0.000 1.003 76 I CB 0.122 37.913 38.000 -0.348 0.000 1.727 76 I HN 0.700 nan 8.210 nan 0.000 0.657 77 W N 0.899 122.174 121.300 -0.042 0.000 3.180 77 W HA 0.448 4.356 4.660 -1.253 0.000 0.254 77 W C 0.427 177.023 176.519 0.128 0.000 1.318 77 W CA -0.256 57.112 57.345 0.037 0.000 1.608 77 W CB -0.496 28.970 29.460 0.010 0.000 1.124 77 W HN 0.128 nan 8.180 nan 0.000 0.694 78 S N 0.330 116.104 115.700 0.123 0.000 2.549 78 S HA 0.208 3.928 4.470 -1.251 0.000 0.280 78 S C 0.474 175.050 174.600 -0.041 0.000 1.109 78 S CA -0.514 57.691 58.200 0.008 0.000 0.905 78 S CB 1.246 64.302 63.200 -0.242 0.000 1.081 78 S HN -0.008 nan 8.310 nan 0.000 0.477 79 D N 2.040 122.418 120.400 -0.037 0.000 2.309 79 D HA -0.031 3.858 4.640 -1.251 0.000 0.212 79 D C 0.734 176.983 176.300 -0.086 0.000 0.968 79 D CA 0.924 54.902 54.000 -0.037 0.000 0.882 79 D CB 0.018 40.808 40.800 -0.017 0.000 0.918 79 D HN 0.555 nan 8.370 nan 0.000 0.503 80 D N -0.598 119.693 120.400 -0.180 0.000 2.312 80 D HA -0.077 3.813 4.640 -1.251 0.000 0.211 80 D C 1.480 177.623 176.300 -0.261 0.000 0.964 80 D CA 0.666 54.530 54.000 -0.226 0.000 0.877 80 D CB -0.220 40.413 40.800 -0.279 0.000 0.924 80 D HN 0.461 nan 8.370 nan 0.000 0.515 81 H N -0.380 118.585 119.070 -0.175 0.000 2.529 81 H HA 0.121 3.927 4.556 -1.250 0.000 0.277 81 H C 2.045 177.300 175.328 -0.121 0.000 0.999 81 H CA 0.248 56.175 56.048 -0.202 0.000 1.256 81 H CB 0.278 29.850 29.762 -0.317 0.000 1.402 81 H HN 0.125 nan 8.280 nan 0.000 0.566 82 I N 0.508 121.085 120.570 0.011 0.000 2.142 82 I HA -0.296 3.124 4.170 -1.251 0.000 0.240 82 I C 2.731 178.846 176.117 -0.003 0.000 1.078 82 I CA 0.990 62.297 61.300 0.012 0.000 1.343 82 I CB -0.452 37.550 38.000 0.003 0.000 1.046 82 I HN 0.326 nan 8.210 nan 0.000 0.405 83 A N 1.256 124.065 122.820 -0.019 0.000 1.873 83 A HA -0.214 3.356 4.320 -1.251 0.000 0.218 83 A C 2.452 180.026 177.584 -0.018 0.000 1.193 83 A CA 2.361 54.385 52.037 -0.022 0.000 0.629 83 A CB -1.612 17.372 19.000 -0.027 0.000 0.826 83 A HN 0.492 nan 8.150 nan 0.000 0.447 84 G N -0.645 108.148 108.800 -0.012 0.000 2.418 84 G HA2 -0.115 3.095 3.960 -1.251 0.000 0.217 84 G HA3 -0.115 3.095 3.960 -1.251 0.000 0.217 84 G C 1.576 176.472 174.900 -0.006 0.000 1.158 84 G CA 0.988 46.087 45.100 -0.002 0.000 0.771 84 G HN 0.433 nan 8.290 nan 0.000 0.545 85 L N -0.173 121.050 121.223 0.000 0.000 2.056 85 L HA -0.004 3.586 4.340 -1.251 0.000 0.207 85 L C 2.910 179.727 176.870 -0.089 0.000 1.078 85 L CA 1.280 56.128 54.840 0.013 0.000 0.749 85 L CB -0.317 41.815 42.059 0.122 0.000 0.901 85 L HN 0.213 nan 8.230 nan 0.000 0.433 86 R N 0.439 120.894 120.500 -0.076 0.000 2.096 86 R HA -0.227 3.362 4.340 -1.251 0.000 0.235 86 R C 2.202 178.433 176.300 -0.116 0.000 1.127 86 R CA 1.759 57.788 56.100 -0.119 0.000 0.968 86 R CB -0.171 30.088 30.300 -0.067 0.000 0.861 86 R HN 0.366 nan 8.270 nan 0.000 0.440 87 E N 0.184 120.342 120.200 -0.069 0.000 2.077 87 E HA -0.223 3.376 4.350 -1.251 0.000 0.193 87 E C 1.935 178.503 176.600 -0.054 0.000 0.989 87 E CA 1.252 57.622 56.400 -0.049 0.000 0.800 87 E CB -0.079 29.610 29.700 -0.017 0.000 0.746 87 E HN 0.321 nan 8.360 nan 0.000 0.452 88 L N 0.531 121.721 121.223 -0.056 0.000 2.046 88 L HA -0.146 3.443 4.340 -1.251 0.000 0.208 88 L C 2.261 179.052 176.870 -0.132 0.000 1.077 88 L CA 1.278 56.092 54.840 -0.043 0.000 0.747 88 L CB -0.448 41.604 42.059 -0.011 0.000 0.896 88 L HN 0.031 nan 8.230 nan 0.000 0.432 89 V N 0.114 119.864 119.914 -0.273 0.000 2.287 89 V HA -0.258 3.112 4.120 -1.251 0.000 0.248 89 V C 2.603 178.574 176.094 -0.204 0.000 1.053 89 V CA 1.931 64.004 62.300 -0.378 0.000 1.027 89 V CB -1.626 29.875 31.823 -0.537 0.000 0.646 89 V HN 0.639 nan 8.190 nan 0.000 0.447 90 G N -0.362 108.348 108.800 -0.150 0.000 2.418 90 G HA2 -0.202 3.008 3.960 -1.251 0.000 0.217 90 G HA3 -0.202 3.008 3.960 -1.251 0.000 0.217 90 G C 1.443 176.289 174.900 -0.089 0.000 1.158 90 G CA 0.752 45.786 45.100 -0.110 0.000 0.771 90 G HN 0.383 nan 8.290 nan 0.000 0.545 91 L N 0.420 121.611 121.223 -0.052 0.000 2.127 91 L HA -0.034 3.555 4.340 -1.251 0.000 0.211 91 L C 2.935 179.842 176.870 0.061 0.000 1.089 91 L CA 0.835 55.677 54.840 0.004 0.000 0.757 91 L CB -0.677 41.409 42.059 0.045 0.000 0.899 91 L HN 0.129 nan 8.230 nan 0.000 0.434 92 V N -1.139 118.793 119.914 0.030 0.000 2.341 92 V HA -0.140 3.229 4.120 -1.251 0.000 0.240 92 V C 2.225 178.352 176.094 0.054 0.000 1.035 92 V CA 1.019 63.370 62.300 0.084 0.000 1.033 92 V CB -0.377 31.462 31.823 0.025 0.000 0.678 92 V HN 0.351 nan 8.190 nan 0.000 0.464 93 K N 0.151 120.531 120.400 -0.033 0.000 2.360 93 K HA -0.223 3.347 4.320 -1.251 0.000 0.201 93 K C 1.974 178.525 176.600 -0.083 0.000 1.046 93 K CA 1.182 57.442 56.287 -0.044 0.000 0.940 93 K CB -0.137 32.321 32.500 -0.070 0.000 0.748 93 K HN 0.502 nan 8.250 nan 0.000 0.465 94 E N 0.506 120.607 120.200 -0.165 0.000 2.209 94 E HA -0.188 3.412 4.350 -1.251 0.000 0.196 94 E C 0.963 177.313 176.600 -0.417 0.000 0.993 94 E CA 0.945 57.144 56.400 -0.335 0.000 0.819 94 E CB 0.168 29.567 29.700 -0.502 0.000 0.745 94 E HN 0.453 nan 8.360 nan 0.000 0.477 95 H N -2.037 117.007 119.070 -0.042 0.000 2.542 95 H HA 0.226 4.031 4.556 -1.251 0.000 0.283 95 H C 1.119 176.429 175.328 -0.030 0.000 1.059 95 H CA 0.645 56.663 56.048 -0.050 0.000 1.162 95 H CB 1.372 31.104 29.762 -0.050 0.000 1.539 95 H HN 0.338 nan 8.280 nan 0.000 0.543 96 G N 0.987 109.816 108.800 0.048 0.000 2.175 96 G HA2 -0.254 2.956 3.960 -1.251 0.000 0.244 96 G HA3 -0.254 2.956 3.960 -1.251 0.000 0.244 96 G C 0.487 175.427 174.900 0.066 0.000 0.982 96 G CA 0.083 45.210 45.100 0.044 0.000 0.641 96 G HN 0.655 nan 8.290 nan 0.000 0.527 97 A N 0.202 123.071 122.820 0.083 0.000 2.331 97 A HA 0.899 4.468 4.320 -1.251 0.000 0.283 97 A C 0.794 178.412 177.584 0.057 0.000 1.142 97 A CA 0.876 52.962 52.037 0.082 0.000 0.812 97 A CB 0.777 19.835 19.000 0.097 0.000 1.074 97 A HN 2.033 nan 8.150 nan 0.000 0.497 98 A N 2.116 124.973 122.820 0.060 0.000 2.371 98 A HA 0.581 4.151 4.320 -1.251 0.000 0.257 98 A C -0.029 177.584 177.584 0.048 0.000 1.089 98 A CA -0.197 51.872 52.037 0.053 0.000 0.794 98 A CB 0.173 19.216 19.000 0.071 0.000 1.029 98 A HN 1.119 nan 8.150 nan 0.000 0.488 99 I N 1.230 121.827 120.570 0.045 0.000 2.465 99 I HA 0.658 4.077 4.170 -1.251 0.000 0.291 99 I C 0.352 176.585 176.117 0.194 0.000 1.014 99 I CA -0.292 61.047 61.300 0.065 0.000 1.093 99 I CB 1.751 39.724 38.000 -0.044 0.000 1.267 99 I HN 0.713 nan 8.210 nan 0.000 0.431 100 G N 6.953 115.846 108.800 0.154 0.000 2.568 100 G HA2 0.685 3.895 3.960 -1.251 0.000 0.313 100 G HA3 0.685 3.895 3.960 -1.251 0.000 0.313 100 G C -1.733 173.112 174.900 -0.091 0.000 1.227 100 G CA -0.648 44.487 45.100 0.059 0.000 0.979 100 G HN 0.651 nan 8.290 nan 0.000 0.486 101 I N -0.751 119.542 120.570 -0.461 0.000 2.647 101 I HA 0.439 3.859 4.170 -1.251 0.000 0.295 101 I C -0.771 175.113 176.117 -0.387 0.000 1.078 101 I CA -0.892 60.039 61.300 -0.615 0.000 1.048 101 I CB 2.453 39.654 38.000 -1.331 0.000 1.239 101 I HN 0.457 nan 8.210 nan 0.000 0.421 102 Q N 7.509 127.163 119.800 -0.243 0.000 2.421 102 Q HA 0.409 3.999 4.340 -1.251 0.000 0.242 102 Q C -1.400 174.541 176.000 -0.099 0.000 1.024 102 Q CA -0.702 55.028 55.803 -0.122 0.000 0.891 102 Q CB 0.854 29.563 28.738 -0.050 0.000 1.222 102 Q HN 0.633 nan 8.270 nan 0.000 0.483 103 L N 3.055 124.229 121.223 -0.081 0.000 2.477 103 L HA 0.355 3.945 4.340 -1.251 0.000 0.272 103 L C 0.036 177.004 176.870 0.164 0.000 1.157 103 L CA -0.156 54.672 54.840 -0.020 0.000 0.889 103 L CB 0.406 42.492 42.059 0.045 0.000 1.158 103 L HN 0.610 nan 8.230 nan 0.000 0.473 104 A N 3.840 126.681 122.820 0.035 0.000 2.515 104 A HA 0.725 4.295 4.320 -1.251 0.000 0.296 104 A C -1.348 176.234 177.584 -0.004 0.000 1.094 104 A CA -0.492 51.601 52.037 0.094 0.000 0.718 104 A CB 1.801 20.800 19.000 -0.002 0.000 1.307 104 A HN 0.737 nan 8.150 nan 0.000 0.408 105 H N 0.890 119.956 119.070 -0.006 0.000 3.017 105 H HA 0.536 4.358 4.556 -1.223 0.000 0.340 105 H C 0.401 175.696 175.328 -0.054 0.000 1.014 105 H CA 0.187 56.219 56.048 -0.026 0.000 1.341 105 H CB 1.999 31.840 29.762 0.132 0.000 1.739 105 H HN 0.757 nan 8.280 nan 0.000 0.506 106 A N 3.711 126.438 122.820 -0.155 0.000 2.066 106 A HA 0.192 3.761 4.320 -1.251 0.000 0.218 106 A C 1.683 179.444 177.584 0.294 0.000 1.157 106 A CA 1.340 53.340 52.037 -0.062 0.000 0.670 106 A CB -0.578 18.330 19.000 -0.152 0.000 0.804 106 A HN 1.167 nan 8.150 nan 0.000 0.453 107 G N 0.536 109.592 108.800 0.426 0.000 2.611 107 G HA2 -0.453 2.756 3.960 -1.251 0.000 0.301 107 G HA3 -0.453 2.756 3.960 -1.251 0.000 0.301 107 G C 0.996 176.005 174.900 0.183 0.000 1.233 107 G CA 1.282 46.586 45.100 0.340 0.000 0.993 107 G HN 1.194 nan 8.290 nan 0.000 0.553 108 R N 0.861 121.438 120.500 0.130 0.000 2.339 108 R HA 0.202 3.792 4.340 -1.251 0.000 0.199 108 R C 1.646 177.991 176.300 0.074 0.000 1.018 108 R CA 1.631 57.783 56.100 0.087 0.000 1.036 108 R CB -0.141 30.203 30.300 0.073 0.000 0.899 108 R HN 0.470 nan 8.270 nan 0.000 0.473 109 K N 0.958 121.404 120.400 0.078 0.000 2.372 109 K HA 0.113 3.683 4.320 -1.251 0.000 0.200 109 K C 0.023 176.659 176.600 0.060 0.000 1.022 109 K CA -0.135 56.148 56.287 -0.007 0.000 1.125 109 K CB 0.932 33.370 32.500 -0.103 0.000 0.855 109 K HN 0.046 nan 8.250 nan 0.000 0.524 110 S N 1.106 116.841 115.700 0.058 0.000 2.562 110 S HA 0.026 3.745 4.470 -1.251 0.000 0.281 110 S C 0.684 175.288 174.600 0.006 0.000 1.333 110 S CA -0.074 58.133 58.200 0.012 0.000 1.052 110 S CB 0.723 63.905 63.200 -0.031 0.000 0.884 110 S HN 0.246 nan 8.310 nan 0.000 0.506 111 Q N 2.230 122.032 119.800 0.003 0.000 2.194 111 Q HA 0.179 3.769 4.340 -1.251 0.000 0.214 111 Q C 0.121 176.117 176.000 -0.007 0.000 0.838 111 Q CA -0.235 55.568 55.803 0.001 0.000 0.972 111 Q CB 0.743 29.484 28.738 0.005 0.000 1.131 111 Q HN 0.740 nan 8.270 nan 0.000 0.498 112 V N -0.027 119.875 119.914 -0.020 0.000 2.572 112 V HA 0.307 3.677 4.120 -1.251 0.000 0.291 112 V C -2.475 173.600 176.094 -0.032 0.000 1.039 112 V CA -1.979 60.303 62.300 -0.029 0.000 1.055 112 V CB 0.141 31.931 31.823 -0.056 0.000 0.969 112 V HN -0.044 nan 8.190 nan 0.000 0.482 113 P HA 0.488 nan 4.420 nan 0.000 0.265 113 P C 0.533 177.813 177.300 -0.033 0.000 1.187 113 P CA 1.749 64.835 63.100 -0.024 0.000 0.766 113 P CB 0.359 32.047 31.700 -0.019 0.000 0.820 114 G N 1.187 109.970 108.800 -0.028 0.000 2.362 114 G HA2 -0.097 3.113 3.960 -1.251 0.000 0.517 114 G HA3 -0.097 3.113 3.960 -1.251 0.000 0.517 114 G C -1.038 173.846 174.900 -0.027 0.000 1.256 114 G CA -0.794 44.287 45.100 -0.032 0.000 1.027 114 G HN 0.663 nan 8.290 nan 0.000 0.491 115 E N 0.142 120.325 120.200 -0.028 0.000 2.344 115 E HA 0.442 4.042 4.350 -1.251 0.000 0.270 115 E C 0.569 177.160 176.600 -0.015 0.000 1.021 115 E CA -0.310 56.078 56.400 -0.019 0.000 0.887 115 E CB 0.287 29.975 29.700 -0.020 0.000 0.997 115 E HN 0.763 nan 8.360 nan 0.000 0.429 116 I N 2.920 123.489 120.570 -0.001 0.000 2.603 116 I HA 0.536 3.956 4.170 -1.251 0.000 0.300 116 I C -0.181 175.954 176.117 0.030 0.000 1.017 116 I CA -1.178 60.133 61.300 0.019 0.000 1.098 116 I CB 1.540 39.554 38.000 0.023 0.000 1.279 116 I HN 0.460 nan 8.210 nan 0.000 0.437 117 I N 2.403 123.013 120.570 0.066 0.000 2.797 117 I HA 1.029 4.449 4.170 -1.251 0.000 0.307 117 I C -0.412 175.718 176.117 0.021 0.000 1.033 117 I CA -0.664 60.656 61.300 0.034 0.000 1.071 117 I CB 1.933 39.950 38.000 0.029 0.000 1.255 117 I HN 0.928 nan 8.210 nan 0.000 0.445 118 A N 3.782 126.570 122.820 -0.054 0.000 2.566 118 A HA 0.681 4.251 4.320 -1.251 0.000 0.290 118 A C -2.658 174.751 177.584 -0.292 0.000 1.071 118 A CA -1.049 50.910 52.037 -0.129 0.000 0.658 118 A CB 0.746 19.692 19.000 -0.091 0.000 1.285 118 A HN 0.516 nan 8.150 nan 0.000 0.427 119 P HA -0.002 nan 4.420 nan 0.000 0.215 119 P C 0.459 177.514 177.300 -0.409 0.000 1.153 119 P CA 1.609 64.172 63.100 -0.895 0.000 0.853 119 P CB 0.214 31.130 31.700 -1.307 0.000 0.788 120 S N -2.004 113.524 115.700 -0.286 0.000 2.599 120 S HA 0.606 4.326 4.470 -1.251 0.000 0.287 120 S C -0.290 174.243 174.600 -0.113 0.000 1.105 120 S CA -0.563 57.538 58.200 -0.166 0.000 0.899 120 S CB 1.797 64.913 63.200 -0.140 0.000 1.100 120 S HN 0.013 nan 8.310 nan 0.000 0.482 121 A N 1.697 124.470 122.820 -0.078 0.000 3.029 121 A HA 0.486 4.056 4.320 -1.251 0.000 0.251 121 A C -0.342 177.216 177.584 -0.044 0.000 1.749 121 A CA -0.179 51.827 52.037 -0.052 0.000 1.386 121 A CB -1.003 17.973 19.000 -0.040 0.000 1.043 121 A HN 0.508 nan 8.150 nan 0.000 0.638 122 V N 2.853 122.738 119.914 -0.047 0.000 2.443 122 V HA 0.334 3.703 4.120 -1.251 0.000 0.293 122 V C -2.300 173.786 176.094 -0.014 0.000 1.021 122 V CA -1.773 60.505 62.300 -0.038 0.000 0.848 122 V CB 1.937 33.727 31.823 -0.054 0.000 0.998 122 V HN 0.531 nan 8.190 nan 0.000 0.424 123 P HA 0.088 nan 4.420 nan 0.000 0.271 123 P C 0.685 178.018 177.300 0.055 0.000 1.218 123 P CA -0.167 62.955 63.100 0.037 0.000 0.780 123 P CB 1.052 32.765 31.700 0.022 0.000 0.901 124 F N 2.360 122.294 119.950 -0.028 0.000 2.095 124 F HA -0.195 3.578 4.527 -1.257 0.000 0.298 124 F C 0.576 176.357 175.800 -0.031 0.000 1.104 124 F CA 2.246 60.226 58.000 -0.033 0.000 1.232 124 F CB -0.023 38.962 39.000 -0.025 0.000 0.987 124 F HN 0.393 nan 8.300 nan 0.000 0.475 125 D N -1.826 118.529 120.400 -0.075 0.000 2.825 125 D HA 0.113 4.003 4.640 -1.251 0.000 0.327 125 D C -0.270 176.017 176.300 -0.022 0.000 1.277 125 D CA -0.004 53.899 54.000 -0.163 0.000 0.950 125 D CB -0.218 40.443 40.800 -0.232 0.000 1.438 125 D HN 0.045 nan 8.370 nan 0.000 0.526 126 D N -1.245 119.136 120.400 -0.031 0.000 2.378 126 D HA 0.026 3.916 4.640 -1.251 0.000 0.227 126 D C 0.458 176.768 176.300 0.017 0.000 1.012 126 D CA 0.288 54.284 54.000 -0.007 0.000 0.905 126 D CB -0.180 40.610 40.800 -0.016 0.000 0.895 126 D HN 0.152 nan 8.370 nan 0.000 0.532 127 S N -1.059 114.668 115.700 0.044 0.000 2.559 127 S HA 0.208 3.927 4.470 -1.251 0.000 0.226 127 S C 0.163 174.808 174.600 0.074 0.000 1.000 127 S CA -0.556 57.677 58.200 0.056 0.000 0.948 127 S CB 0.483 63.722 63.200 0.065 0.000 0.870 127 S HN 0.109 nan 8.310 nan 0.000 0.497 128 S N 3.022 118.778 115.700 0.093 0.000 2.532 128 S HA 0.576 4.295 4.470 -1.251 0.000 0.301 128 S C -2.767 171.870 174.600 0.062 0.000 1.083 128 S CA -1.239 57.020 58.200 0.099 0.000 1.025 128 S CB 1.283 64.591 63.200 0.181 0.000 1.056 128 S HN 0.038 nan 8.310 nan 0.000 0.494 129 P HA 0.187 nan 4.420 nan 0.000 0.268 129 P C -0.561 176.756 177.300 0.029 0.000 1.205 129 P CA -0.183 62.934 63.100 0.028 0.000 0.771 129 P CB 0.132 31.843 31.700 0.019 0.000 0.858 130 T N 5.014 119.577 114.554 0.016 0.000 2.834 130 T HA 0.244 3.843 4.350 -1.251 0.000 0.298 130 T C -2.018 172.684 174.700 0.004 0.000 0.966 130 T CA -0.614 61.491 62.100 0.009 0.000 1.141 130 T CB -0.292 68.575 68.868 -0.002 0.000 0.905 130 T HN 0.320 nan 8.240 nan 0.000 0.535 131 P HA 0.242 nan 4.420 nan 0.000 0.276 131 P C -0.294 176.994 177.300 -0.019 0.000 1.244 131 P CA -0.790 62.307 63.100 -0.004 0.000 0.801 131 P CB 0.583 32.279 31.700 -0.007 0.000 1.006 132 K N 1.697 122.086 120.400 -0.019 0.000 2.298 132 K HA 0.063 3.632 4.320 -1.251 0.000 0.280 132 K C 0.016 176.589 176.600 -0.046 0.000 1.032 132 K CA -0.257 56.014 56.287 -0.027 0.000 0.958 132 K CB 0.411 32.898 32.500 -0.021 0.000 0.978 132 K HN 0.465 nan 8.250 nan 0.000 0.472 133 E N 5.131 125.300 120.200 -0.052 0.000 2.299 133 E HA 0.008 3.607 4.350 -1.251 0.000 0.272 133 E C -0.461 176.098 176.600 -0.068 0.000 1.043 133 E CA -0.191 56.165 56.400 -0.074 0.000 0.895 133 E CB 0.546 30.208 29.700 -0.063 0.000 1.011 133 E HN 0.474 nan 8.360 nan 0.000 0.432 134 M N 3.670 123.215 119.600 -0.091 0.000 2.228 134 M HA 0.073 3.803 4.480 -1.251 0.000 0.351 134 M C 0.622 176.882 176.300 -0.067 0.000 1.233 134 M CA -0.026 55.228 55.300 -0.078 0.000 1.129 134 M CB 0.844 33.391 32.600 -0.088 0.000 1.604 134 M HN 0.613 nan 8.290 nan 0.000 0.457 135 T N -0.401 114.121 114.554 -0.053 0.000 2.824 135 T HA 0.318 3.917 4.350 -1.251 0.000 0.277 135 T C 0.922 175.590 174.700 -0.054 0.000 0.975 135 T CA -0.845 61.234 62.100 -0.036 0.000 0.966 135 T CB 1.153 70.010 68.868 -0.018 0.000 1.054 135 T HN 0.553 nan 8.240 nan 0.000 0.533 136 K N 0.600 120.990 120.400 -0.017 0.000 2.063 136 K HA 0.060 3.629 4.320 -1.251 0.000 0.208 136 K C 2.525 179.117 176.600 -0.013 0.000 1.048 136 K CA 1.722 58.006 56.287 -0.005 0.000 0.928 136 K CB -1.108 31.432 32.500 0.067 0.000 0.713 136 K HN 0.729 nan 8.250 nan 0.000 0.442 137 A N 1.319 124.138 122.820 -0.002 0.000 1.908 137 A HA -0.229 3.341 4.320 -1.251 0.000 0.218 137 A C 1.686 179.264 177.584 -0.010 0.000 1.181 137 A CA 2.134 54.173 52.037 0.003 0.000 0.627 137 A CB -0.666 18.338 19.000 0.006 0.000 0.818 137 A HN 0.258 nan 8.150 nan 0.000 0.445 138 D N 0.087 120.470 120.400 -0.029 0.000 2.104 138 D HA -0.145 3.744 4.640 -1.251 0.000 0.194 138 D C 1.871 178.136 176.300 -0.057 0.000 0.994 138 D CA 1.354 55.330 54.000 -0.039 0.000 0.830 138 D CB -0.388 40.379 40.800 -0.054 0.000 0.959 138 D HN 0.539 nan 8.370 nan 0.000 0.452 139 I N 1.090 121.587 120.570 -0.120 0.000 2.179 139 I HA -0.213 3.206 4.170 -1.251 0.000 0.242 139 I C 2.238 178.362 176.117 0.013 0.000 1.088 139 I CA 1.023 62.214 61.300 -0.182 0.000 1.357 139 I CB -0.144 37.577 38.000 -0.465 0.000 1.051 139 I HN -0.084 nan 8.210 nan 0.000 0.409 140 E N 0.483 120.694 120.200 0.017 0.000 2.150 140 E HA -0.232 3.368 4.350 -1.251 0.000 0.193 140 E C 1.933 178.572 176.600 0.065 0.000 0.985 140 E CA 0.889 57.326 56.400 0.061 0.000 0.814 140 E CB -0.190 29.543 29.700 0.056 0.000 0.752 140 E HN 0.533 nan 8.360 nan 0.000 0.466 141 E N 0.156 120.386 120.200 0.049 0.000 2.072 141 E HA -0.109 3.491 4.350 -1.251 0.000 0.191 141 E C 1.569 178.218 176.600 0.081 0.000 0.985 141 E CA 1.400 57.830 56.400 0.051 0.000 0.801 141 E CB 0.211 29.929 29.700 0.029 0.000 0.750 141 E HN 0.115 nan 8.360 nan 0.000 0.452 142 T N 0.102 114.721 114.554 0.109 0.000 2.857 142 T HA -0.075 3.524 4.350 -1.251 0.000 0.266 142 T C 1.904 176.790 174.700 0.310 0.000 1.048 142 T CA 0.886 63.099 62.100 0.189 0.000 1.139 142 T CB -0.027 68.960 68.868 0.199 0.000 0.874 142 T HN 0.007 nan 8.240 nan 0.000 0.455 143 V N 1.633 121.691 119.914 0.240 0.000 2.407 143 V HA -0.178 3.191 4.120 -1.251 0.000 0.248 143 V C 2.672 178.848 176.094 0.138 0.000 1.055 143 V CA 1.666 64.046 62.300 0.134 0.000 1.049 143 V CB -0.631 31.212 31.823 0.032 0.000 0.662 143 V HN 0.354 nan 8.190 nan 0.000 0.455 144 Q N 0.518 120.384 119.800 0.109 0.000 2.119 144 Q HA -0.084 3.505 4.340 -1.251 0.000 0.201 144 Q C 2.119 178.170 176.000 0.084 0.000 0.972 144 Q CA 1.964 57.817 55.803 0.083 0.000 0.847 144 Q CB -0.550 28.226 28.738 0.063 0.000 0.903 144 Q HN 0.590 nan 8.270 nan 0.000 0.433 145 A N -0.674 122.196 122.820 0.084 0.000 1.902 145 A HA -0.128 3.441 4.320 -1.251 0.000 0.217 145 A C 1.858 179.426 177.584 -0.027 0.000 1.181 145 A CA 1.299 53.350 52.037 0.023 0.000 0.623 145 A CB -0.901 18.094 19.000 -0.009 0.000 0.818 145 A HN 0.466 nan 8.150 nan 0.000 0.443 146 F N -0.058 119.892 119.950 -0.001 0.000 2.171 146 F HA -0.184 3.603 4.527 -1.233 0.000 0.300 146 F C 2.658 178.424 175.800 -0.057 0.000 1.090 146 F CA 1.919 59.892 58.000 -0.045 0.000 1.293 146 F CB -0.257 38.685 39.000 -0.097 0.000 1.013 146 F HN 0.397 nan 8.300 nan 0.000 0.486 147 Q N 0.289 120.173 119.800 0.140 0.000 2.083 147 Q HA -0.187 3.403 4.340 -1.251 0.000 0.198 147 Q C 1.914 177.942 176.000 0.045 0.000 0.969 147 Q CA 1.571 57.420 55.803 0.077 0.000 0.838 147 Q CB -0.095 28.682 28.738 0.066 0.000 0.900 147 Q HN 0.270 nan 8.270 nan 0.000 0.436 148 N N 0.323 119.047 118.700 0.039 0.000 2.104 148 N HA -0.131 3.859 4.740 -1.251 0.000 0.190 148 N C 1.680 177.187 175.510 -0.005 0.000 1.024 148 N CA 1.456 54.521 53.050 0.026 0.000 0.853 148 N CB -0.802 37.708 38.487 0.037 0.000 1.008 148 N HN 0.421 nan 8.380 nan 0.000 0.424 149 G N 0.443 109.220 108.800 -0.038 0.000 2.418 149 G HA2 -0.152 3.057 3.960 -1.251 0.000 0.217 149 G HA3 -0.152 3.057 3.960 -1.251 0.000 0.217 149 G C 1.651 176.473 174.900 -0.129 0.000 1.158 149 G CA 1.158 46.197 45.100 -0.101 0.000 0.771 149 G HN 0.457 nan 8.290 nan 0.000 0.545 150 A N 0.658 123.414 122.820 -0.107 0.000 1.902 150 A HA -0.020 3.550 4.320 -1.251 0.000 0.217 150 A C 2.315 179.853 177.584 -0.077 0.000 1.181 150 A CA 1.879 53.812 52.037 -0.173 0.000 0.623 150 A CB -0.468 18.465 19.000 -0.111 0.000 0.818 150 A HN 0.378 nan 8.150 nan 0.000 0.443 151 R N -0.347 120.155 120.500 0.003 0.000 2.073 151 R HA -0.137 3.452 4.340 -1.251 0.000 0.234 151 R C 2.357 178.681 176.300 0.039 0.000 1.134 151 R CA 1.692 57.823 56.100 0.051 0.000 0.952 151 R CB -0.254 30.076 30.300 0.050 0.000 0.850 151 R HN 0.533 nan 8.270 nan 0.000 0.433 152 R N -0.137 120.365 120.500 0.004 0.000 2.092 152 R HA -0.033 3.557 4.340 -1.251 0.000 0.231 152 R C 2.386 178.703 176.300 0.028 0.000 1.119 152 R CA 1.180 57.286 56.100 0.011 0.000 0.970 152 R CB -0.331 29.963 30.300 -0.010 0.000 0.864 152 R HN 0.267 nan 8.270 nan 0.000 0.440 153 A N 1.787 124.583 122.820 -0.040 0.000 1.908 153 A HA -0.234 3.336 4.320 -1.251 0.000 0.218 153 A C 2.097 179.765 177.584 0.141 0.000 1.181 153 A CA 1.604 53.633 52.037 -0.014 0.000 0.627 153 A CB -0.404 18.363 19.000 -0.390 0.000 0.818 153 A HN 0.243 nan 8.150 nan 0.000 0.445 154 K N -0.223 120.231 120.400 0.091 0.000 2.057 154 K HA -0.187 3.382 4.320 -1.251 0.000 0.207 154 K C 1.859 178.576 176.600 0.194 0.000 1.049 154 K CA 1.734 58.189 56.287 0.279 0.000 0.931 154 K CB -0.189 32.541 32.500 0.382 0.000 0.714 154 K HN 0.623 nan 8.250 nan 0.000 0.440 155 E N -0.292 119.983 120.200 0.125 0.000 2.204 155 E HA -0.130 3.470 4.350 -1.251 0.000 0.194 155 E C 1.779 178.413 176.600 0.057 0.000 0.989 155 E CA 0.792 57.239 56.400 0.079 0.000 0.824 155 E CB 0.002 29.735 29.700 0.055 0.000 0.756 155 E HN 0.422 nan 8.360 nan 0.000 0.477 156 A N 0.291 123.159 122.820 0.080 0.000 2.066 156 A HA 0.097 3.666 4.320 -1.251 0.000 0.218 156 A C 1.802 179.340 177.584 -0.077 0.000 1.157 156 A CA 1.164 53.212 52.037 0.019 0.000 0.670 156 A CB -0.265 18.795 19.000 0.100 0.000 0.804 156 A HN 0.356 nan 8.150 nan 0.000 0.453 157 G N -2.551 106.251 108.800 0.004 0.000 2.135 157 G HA2 -0.173 3.036 3.960 -1.251 0.000 0.183 157 G HA3 -0.173 3.036 3.960 -1.251 0.000 0.183 157 G C -0.069 174.801 174.900 -0.049 0.000 1.004 157 G CA -0.214 44.870 45.100 -0.026 0.000 0.677 157 G HN 0.248 nan 8.290 nan 0.000 0.512 158 F N 1.233 121.194 119.950 0.019 0.000 2.506 158 F HA 0.313 4.093 4.527 -1.245 0.000 0.351 158 F C 1.551 177.438 175.800 0.146 0.000 1.136 158 F CA 0.519 58.516 58.000 -0.005 0.000 1.298 158 F CB 0.690 39.602 39.000 -0.146 0.000 1.145 158 F HN 0.023 nan 8.300 nan 0.000 0.593 159 D N 0.993 121.576 120.400 0.304 0.000 2.277 159 D HA 0.069 3.959 4.640 -1.251 0.000 0.209 159 D C -0.019 176.506 176.300 0.374 0.000 0.970 159 D CA 1.013 55.184 54.000 0.286 0.000 0.874 159 D CB 0.479 41.362 40.800 0.138 0.000 0.982 159 D HN 0.070 nan 8.370 nan 0.000 0.504 160 V N 1.353 121.398 119.914 0.218 0.000 2.841 160 V HA 0.400 3.770 4.120 -1.251 0.000 0.310 160 V C -0.427 175.527 176.094 -0.233 0.000 1.090 160 V CA -0.771 61.544 62.300 0.025 0.000 0.930 160 V CB 3.078 34.739 31.823 -0.269 0.000 1.014 160 V HN -0.105 nan 8.190 nan 0.000 0.425 161 I N 2.978 123.343 120.570 -0.341 0.000 2.465 161 I HA 0.514 3.934 4.170 -1.251 0.000 0.291 161 I C -0.353 175.595 176.117 -0.281 0.000 1.014 161 I CA -0.392 60.603 61.300 -0.509 0.000 1.093 161 I CB 2.080 39.529 38.000 -0.919 0.000 1.267 161 I HN 0.691 nan 8.210 nan 0.000 0.431 162 E N 6.928 127.014 120.200 -0.190 0.000 2.187 162 E HA 0.504 4.104 4.350 -1.251 0.000 0.268 162 E C -1.229 175.371 176.600 -0.000 0.000 0.896 162 E CA -0.719 55.678 56.400 -0.006 0.000 0.766 162 E CB 1.792 31.553 29.700 0.101 0.000 1.142 162 E HN 0.491 nan 8.360 nan 0.000 0.408 163 I N 3.977 124.570 120.570 0.039 0.000 2.325 163 I HA 0.075 3.495 4.170 -1.251 0.000 0.291 163 I C 0.098 176.289 176.117 0.122 0.000 1.019 163 I CA -0.597 60.734 61.300 0.051 0.000 1.302 163 I CB 0.604 38.564 38.000 -0.066 0.000 1.401 163 I HN 0.471 nan 8.210 nan 0.000 0.485 164 H N 7.075 126.208 119.070 0.104 0.000 3.067 164 H HA 0.339 4.145 4.556 -1.250 0.000 0.265 164 H C 0.159 175.580 175.328 0.156 0.000 1.234 164 H CA -0.478 55.654 56.048 0.139 0.000 1.452 164 H CB 0.954 30.814 29.762 0.163 0.000 1.527 164 H HN 0.696 nan 8.280 nan 0.000 0.486 165 A N 3.797 126.842 122.820 0.375 0.000 2.574 165 A HA 0.606 4.175 4.320 -1.251 0.000 0.283 165 A C 0.642 178.402 177.584 0.294 0.000 1.270 165 A CA 0.313 52.500 52.037 0.250 0.000 0.945 165 A CB 0.041 19.108 19.000 0.112 0.000 1.127 165 A HN 0.655 nan 8.150 nan 0.000 0.522 166 A N -1.722 121.381 122.820 0.472 0.000 2.470 166 A HA 0.679 4.248 4.320 -1.251 0.000 0.271 166 A C 0.583 178.390 177.584 0.372 0.000 1.269 166 A CA -0.089 52.161 52.037 0.355 0.000 0.828 166 A CB 0.162 19.328 19.000 0.275 0.000 1.374 166 A HN 0.635 nan 8.150 nan 0.000 0.454 167 H N -0.988 118.149 119.070 0.111 0.000 2.820 167 H HA -0.234 3.570 4.556 -1.254 0.000 0.295 167 H C 1.252 176.317 175.328 -0.440 0.000 1.187 167 H CA 1.333 57.322 56.048 -0.097 0.000 1.144 167 H CB -1.003 28.764 29.762 0.009 0.000 1.354 167 H HN 2.316 nan 8.280 nan 0.000 0.395 168 G N -1.052 107.645 108.800 -0.172 0.000 2.168 168 G HA2 -0.366 2.844 3.960 -1.251 0.000 0.257 168 G HA3 -0.366 2.844 3.960 -1.251 0.000 0.257 168 G C 0.069 174.865 174.900 -0.174 0.000 0.997 168 G CA 0.905 45.913 45.100 -0.154 0.000 0.708 168 G HN 0.550 nan 8.290 nan 0.000 0.520 169 Y N -1.366 118.956 120.300 0.037 0.000 2.314 169 Y HA 0.523 4.316 4.550 -1.262 0.000 0.359 169 Y C 1.831 177.803 175.900 0.120 0.000 1.360 169 Y CA -0.586 57.529 58.100 0.026 0.000 1.697 169 Y CB -0.421 37.979 38.460 -0.100 0.000 1.630 169 Y HN 0.040 nan 8.280 nan 0.000 0.583 170 L N 0.683 122.143 121.223 0.396 0.000 1.978 170 L HA -0.262 3.327 4.340 -1.251 0.000 0.218 170 L C 1.927 179.048 176.870 0.419 0.000 1.075 170 L CA 1.878 56.927 54.840 0.348 0.000 0.767 170 L CB -1.042 41.212 42.059 0.325 0.000 0.890 170 L HN 0.710 nan 8.230 nan 0.000 0.434 171 I N -0.563 120.269 120.570 0.438 0.000 2.163 171 I HA -0.358 3.062 4.170 -1.251 0.000 0.243 171 I C 2.391 178.714 176.117 0.343 0.000 1.085 171 I CA 1.926 63.481 61.300 0.424 0.000 1.347 171 I CB -0.583 37.516 38.000 0.164 0.000 1.044 171 I HN 0.519 nan 8.210 nan 0.000 0.408 172 N N 0.688 119.552 118.700 0.274 0.000 2.149 172 N HA -0.242 3.748 4.740 -1.251 0.000 0.188 172 N C 1.727 177.359 175.510 0.204 0.000 1.019 172 N CA 1.201 54.390 53.050 0.232 0.000 0.857 172 N CB 0.081 38.681 38.487 0.188 0.000 0.997 172 N HN 0.381 nan 8.380 nan 0.000 0.426 173 E N -0.665 119.647 120.200 0.186 0.000 2.153 173 E HA -0.157 3.443 4.350 -1.251 0.000 0.194 173 E C 1.360 177.963 176.600 0.005 0.000 0.988 173 E CA 0.862 57.305 56.400 0.072 0.000 0.811 173 E CB -0.034 29.676 29.700 0.016 0.000 0.746 173 E HN 0.432 nan 8.360 nan 0.000 0.466 174 F N 0.373 120.348 119.950 0.042 0.000 2.234 174 F HA -0.058 4.632 4.527 0.273 0.000 0.296 174 F C 1.950 177.790 175.800 0.067 0.000 1.089 174 F CA 0.773 58.794 58.000 0.036 0.000 1.343 174 F CB -0.029 39.006 39.000 0.057 0.000 1.040 174 F HN -0.038 nan 8.300 nan 0.000 0.498 175 L N -1.317 120.061 121.223 0.258 0.000 2.056 175 L HA -0.119 3.471 4.340 -1.251 0.000 0.207 175 L C 1.321 178.290 176.870 0.166 0.000 1.078 175 L CA 0.673 55.620 54.840 0.180 0.000 0.749 175 L CB -0.608 41.555 42.059 0.175 0.000 0.901 175 L HN -0.054 nan 8.230 nan 0.000 0.433 176 S N 0.203 115.986 115.700 0.140 0.000 2.513 176 S HA 0.207 3.926 4.470 -1.251 0.000 0.276 176 S C -1.442 173.185 174.600 0.045 0.000 1.254 176 S CA -1.601 56.656 58.200 0.096 0.000 1.053 176 S CB 1.034 64.288 63.200 0.091 0.000 0.958 176 S HN -0.035 nan 8.310 nan 0.000 0.491 177 P HA -0.036 nan 4.420 nan 0.000 0.226 177 P C 1.352 178.638 177.300 -0.023 0.000 1.153 177 P CA 0.647 63.752 63.100 0.010 0.000 0.777 177 P CB 0.069 31.779 31.700 0.017 0.000 0.794 178 L N 0.148 121.348 121.223 -0.038 0.000 2.141 178 L HA -0.114 3.476 4.340 -1.251 0.000 0.209 178 L C 2.427 179.245 176.870 -0.086 0.000 1.094 178 L CA 2.072 56.855 54.840 -0.094 0.000 0.763 178 L CB -0.715 41.255 42.059 -0.148 0.000 0.908 178 L HN 0.159 nan 8.230 nan 0.000 0.437 179 S N -2.816 112.847 115.700 -0.063 0.000 2.524 179 S HA 0.066 3.786 4.470 -1.251 0.000 0.222 179 S C 0.803 175.333 174.600 -0.118 0.000 1.040 179 S CA -0.414 57.741 58.200 -0.076 0.000 0.915 179 S CB -0.040 63.131 63.200 -0.047 0.000 0.831 179 S HN 0.239 nan 8.310 nan 0.000 0.492 180 N N 2.098 120.735 118.700 -0.104 0.000 2.527 180 N HA 0.304 4.294 4.740 -1.251 0.000 0.236 180 N C -0.086 175.378 175.510 -0.078 0.000 0.999 180 N CA -0.302 52.665 53.050 -0.138 0.000 0.935 180 N CB 0.536 38.961 38.487 -0.103 0.000 1.132 180 N HN 0.065 nan 8.380 nan 0.000 0.511 181 R N 2.352 122.800 120.500 -0.087 0.000 2.507 181 R HA 0.218 3.808 4.340 -1.251 0.000 0.298 181 R C 0.129 176.407 176.300 -0.036 0.000 0.999 181 R CA -0.255 55.815 56.100 -0.050 0.000 1.082 181 R CB -0.057 30.213 30.300 -0.050 0.000 1.246 181 R HN 0.439 nan 8.270 nan 0.000 0.553 182 R N 0.796 121.273 120.500 -0.039 0.000 2.679 182 R HA 0.045 3.635 4.340 -1.251 0.000 0.268 182 R C 0.676 176.994 176.300 0.028 0.000 1.044 182 R CA 0.485 56.584 56.100 -0.002 0.000 1.105 182 R CB 0.482 30.798 30.300 0.027 0.000 0.989 182 R HN 0.140 nan 8.270 nan 0.000 0.447 183 Q N 0.580 120.401 119.800 0.035 0.000 2.171 183 Q HA 0.008 3.598 4.340 -1.251 0.000 0.218 183 Q C -0.407 175.621 176.000 0.048 0.000 0.822 183 Q CA -0.204 55.620 55.803 0.034 0.000 0.987 183 Q CB 0.664 29.415 28.738 0.020 0.000 1.144 183 Q HN 0.621 nan 8.270 nan 0.000 0.494 184 D N -0.426 120.021 120.400 0.078 0.000 2.475 184 D HA -0.010 3.880 4.640 -1.251 0.000 0.286 184 D C 0.571 176.917 176.300 0.077 0.000 1.205 184 D CA -0.259 53.796 54.000 0.091 0.000 1.092 184 D CB 0.365 41.251 40.800 0.143 0.000 1.147 184 D HN -0.200 nan 8.370 nan 0.000 0.575 185 E N -1.757 118.466 120.200 0.038 0.000 2.516 185 E HA -0.042 3.557 4.350 -1.251 0.000 0.199 185 E C 0.395 176.867 176.600 -0.212 0.000 1.069 185 E CA 0.637 56.967 56.400 -0.117 0.000 0.876 185 E CB -0.483 29.077 29.700 -0.234 0.000 0.843 185 E HN 0.400 nan 8.360 nan 0.000 0.530 186 Y N -0.622 119.739 120.300 0.102 0.000 2.507 186 Y HA 0.435 4.170 4.550 -1.358 0.000 0.254 186 Y C 1.012 177.011 175.900 0.165 0.000 1.171 186 Y CA -0.125 58.076 58.100 0.167 0.000 1.238 186 Y CB 1.119 39.733 38.460 0.256 0.000 1.148 186 Y HN 0.005 nan 8.280 nan 0.000 0.525 187 G N -2.455 106.460 108.800 0.192 0.000 2.682 187 G HA2 0.459 3.669 3.960 -1.251 0.000 0.290 187 G HA3 0.459 3.669 3.960 -1.251 0.000 0.290 187 G C 0.381 175.328 174.900 0.077 0.000 1.425 187 G CA -0.325 44.850 45.100 0.126 0.000 0.807 187 G HN 0.266 nan 8.290 nan 0.000 0.482 188 G N -1.418 107.417 108.800 0.058 0.000 2.195 188 G HA2 0.175 3.384 3.960 -1.251 0.000 0.246 188 G HA3 0.175 3.384 3.960 -1.251 0.000 0.246 188 G C 0.521 175.444 174.900 0.038 0.000 0.984 188 G CA 1.233 46.356 45.100 0.039 0.000 0.633 188 G HN 2.445 nan 8.290 nan 0.000 0.525 189 S N -1.682 114.051 115.700 0.055 0.000 2.587 189 S HA 0.749 4.469 4.470 -1.251 0.000 0.269 189 S C -2.062 172.591 174.600 0.088 0.000 1.154 189 S CA -0.265 57.965 58.200 0.051 0.000 0.824 189 S CB 2.037 65.258 63.200 0.036 0.000 1.118 189 S HN -0.085 nan 8.310 nan 0.000 0.462 190 P HA -0.152 nan 4.420 nan 0.000 0.215 190 P C 1.599 179.053 177.300 0.256 0.000 1.157 190 P CA 1.785 64.969 63.100 0.140 0.000 0.868 190 P CB -0.034 31.672 31.700 0.009 0.000 0.788 191 E N -0.591 119.701 120.200 0.153 0.000 2.208 191 E HA -0.166 3.434 4.350 -1.251 0.000 0.193 191 E C 1.396 178.087 176.600 0.152 0.000 0.988 191 E CA 1.226 57.719 56.400 0.153 0.000 0.828 191 E CB -1.134 28.604 29.700 0.063 0.000 0.763 191 E HN 0.149 nan 8.360 nan 0.000 0.478 192 N N 1.319 120.084 118.700 0.108 0.000 2.142 192 N HA -0.047 3.943 4.740 -1.251 0.000 0.186 192 N C 1.872 177.476 175.510 0.156 0.000 1.023 192 N CA 1.119 54.214 53.050 0.075 0.000 0.852 192 N CB -0.285 38.234 38.487 0.054 0.000 0.998 192 N HN 0.211 nan 8.380 nan 0.000 0.424 193 R N -0.893 119.725 120.500 0.197 0.000 2.189 193 R HA -0.082 3.508 4.340 -1.251 0.000 0.223 193 R C 1.471 177.884 176.300 0.188 0.000 1.092 193 R CA 0.671 56.913 56.100 0.236 0.000 0.989 193 R CB -0.199 30.230 30.300 0.214 0.000 0.876 193 R HN 0.374 nan 8.270 nan 0.000 0.457 194 Y N 1.031 121.319 120.300 -0.020 0.000 2.475 194 Y HA -0.025 3.802 4.550 -1.205 0.000 0.289 194 Y C 2.351 178.194 175.900 -0.095 0.000 1.121 194 Y CA 0.663 58.621 58.100 -0.236 0.000 1.257 194 Y CB 0.014 38.263 38.460 -0.352 0.000 1.026 194 Y HN -0.158 nan 8.280 nan 0.000 0.555 195 R N -0.427 120.117 120.500 0.073 0.000 2.113 195 R HA -0.274 3.316 4.340 -1.251 0.000 0.244 195 R C 2.071 178.361 176.300 -0.018 0.000 1.142 195 R CA 2.242 58.351 56.100 0.015 0.000 0.953 195 R CB -0.849 29.388 30.300 -0.104 0.000 0.860 195 R HN 0.441 nan 8.270 nan 0.000 0.438 196 F N 1.060 120.933 119.950 -0.128 0.000 2.095 196 F HA -0.227 3.382 4.527 -1.531 0.000 0.298 196 F C 1.931 177.475 175.800 -0.428 0.000 1.104 196 F CA 1.565 59.363 58.000 -0.337 0.000 1.232 196 F CB -0.702 37.779 39.000 -0.865 0.000 0.987 196 F HN 0.120 nan 8.300 nan 0.000 0.475 197 L N 0.732 121.598 121.223 -0.595 0.000 2.042 197 L HA -0.003 3.587 4.340 -1.251 0.000 0.210 197 L C 2.463 178.901 176.870 -0.721 0.000 1.076 197 L CA 2.313 56.698 54.840 -0.758 0.000 0.749 197 L CB -1.675 39.913 42.059 -0.786 0.000 0.893 197 L HN 0.214 nan 8.230 nan 0.000 0.432 198 G N -1.175 107.169 108.800 -0.760 0.000 2.440 198 G HA2 -0.256 2.954 3.960 -1.251 0.000 0.218 198 G HA3 -0.256 2.954 3.960 -1.251 0.000 0.218 198 G C 1.447 176.211 174.900 -0.227 0.000 1.154 198 G CA 0.837 45.723 45.100 -0.356 0.000 0.767 198 G HN 0.562 nan 8.290 nan 0.000 0.552 199 E N -0.120 119.928 120.200 -0.253 0.000 2.072 199 E HA -0.065 3.535 4.350 -1.251 0.000 0.191 199 E C 2.747 179.185 176.600 -0.269 0.000 0.985 199 E CA 0.816 57.102 56.400 -0.189 0.000 0.801 199 E CB -0.126 29.506 29.700 -0.113 0.000 0.750 199 E HN 0.298 nan 8.360 nan 0.000 0.452 200 V N 1.681 121.299 119.914 -0.494 0.000 2.295 200 V HA -0.270 3.099 4.120 -1.251 0.000 0.246 200 V C 2.265 178.168 176.094 -0.318 0.000 1.049 200 V CA 1.556 63.533 62.300 -0.538 0.000 1.024 200 V CB -0.395 30.841 31.823 -0.978 0.000 0.648 200 V HN 0.267 nan 8.190 nan 0.000 0.447 201 I N 0.033 120.436 120.570 -0.279 0.000 2.208 201 I HA -0.253 3.167 4.170 -1.251 0.000 0.245 201 I C 2.283 178.366 176.117 -0.057 0.000 1.097 201 I CA 1.712 62.932 61.300 -0.133 0.000 1.363 201 I CB -0.491 37.453 38.000 -0.092 0.000 1.051 201 I HN 0.326 nan 8.210 nan 0.000 0.413 202 D N 0.970 121.331 120.400 -0.064 0.000 2.097 202 D HA -0.126 3.764 4.640 -1.251 0.000 0.197 202 D C 2.273 178.569 176.300 -0.008 0.000 0.984 202 D CA 1.561 55.549 54.000 -0.020 0.000 0.826 202 D CB -0.237 40.552 40.800 -0.020 0.000 0.973 202 D HN 0.321 nan 8.370 nan 0.000 0.460 203 A N 0.511 123.312 122.820 -0.032 0.000 1.908 203 A HA -0.164 3.406 4.320 -1.251 0.000 0.218 203 A C 2.518 180.120 177.584 0.030 0.000 1.181 203 A CA 1.442 53.477 52.037 -0.002 0.000 0.627 203 A CB -0.789 18.202 19.000 -0.015 0.000 0.818 203 A HN 0.157 nan 8.150 nan 0.000 0.445 204 V N -0.062 119.865 119.914 0.023 0.000 2.307 204 V HA -0.197 3.173 4.120 -1.251 0.000 0.245 204 V C 2.632 178.816 176.094 0.151 0.000 1.045 204 V CA 1.893 64.236 62.300 0.072 0.000 1.024 204 V CB -0.757 31.088 31.823 0.035 0.000 0.651 204 V HN 0.450 nan 8.190 nan 0.000 0.449 205 R N 0.023 120.596 120.500 0.122 0.000 2.193 205 R HA -0.127 3.462 4.340 -1.251 0.000 0.229 205 R C 2.075 178.429 176.300 0.090 0.000 1.110 205 R CA 0.924 57.100 56.100 0.125 0.000 0.988 205 R CB -0.372 29.974 30.300 0.078 0.000 0.871 205 R HN 0.650 nan 8.270 nan 0.000 0.458 206 E N 0.053 120.298 120.200 0.076 0.000 2.268 206 E HA -0.103 3.496 4.350 -1.251 0.000 0.195 206 E C 1.485 178.129 176.600 0.073 0.000 0.995 206 E CA 1.320 57.755 56.400 0.058 0.000 0.836 206 E CB 0.321 30.049 29.700 0.045 0.000 0.763 206 E HN 0.229 nan 8.360 nan 0.000 0.491 207 V N -3.854 116.131 119.914 0.117 0.000 3.432 207 V HA 0.254 3.624 4.120 -1.251 0.000 0.298 207 V C -0.096 176.141 176.094 0.239 0.000 1.464 207 V CA -0.759 61.624 62.300 0.139 0.000 1.046 207 V CB 0.250 32.149 31.823 0.126 0.000 0.887 207 V HN 0.200 nan 8.190 nan 0.000 0.441 208 W N 3.211 124.513 121.300 0.002 0.000 2.884 208 W HA 0.472 4.382 4.660 -1.251 0.000 0.336 208 W C -0.990 175.529 176.519 -0.000 0.000 1.038 208 W CA -0.098 57.247 57.345 -0.000 0.000 1.247 208 W CB 2.412 31.869 29.460 -0.005 0.000 1.351 208 W HN 0.390 nan 8.180 nan 0.000 0.446 209 D N 2.745 122.803 120.400 -0.570 0.000 2.431 209 D HA 0.172 4.061 4.640 -1.251 0.000 0.213 209 D C 0.816 176.698 176.300 -0.697 0.000 1.130 209 D CA -0.058 53.662 54.000 -0.466 0.000 0.834 209 D CB 0.259 40.899 40.800 -0.266 0.000 0.985 209 D HN 0.313 nan 8.370 nan 0.000 0.504 210 G N 0.748 108.644 108.800 -1.508 0.000 2.563 210 G HA2 0.424 3.634 3.960 -1.251 0.000 0.283 210 G HA3 0.424 3.634 3.960 -1.251 0.000 0.283 210 G C -2.582 172.110 174.900 -0.345 0.000 1.309 210 G CA -1.357 43.092 45.100 -1.086 0.000 1.022 210 G HN -0.057 nan 8.290 nan 0.000 0.501 211 P HA 0.130 nan 4.420 nan 0.000 0.262 211 P C -0.656 176.812 177.300 0.280 0.000 1.182 211 P CA 0.174 63.359 63.100 0.142 0.000 0.761 211 P CB 0.657 32.407 31.700 0.084 0.000 0.795 212 L N 5.795 127.191 121.223 0.288 0.000 2.372 212 L HA 0.561 4.151 4.340 -1.251 0.000 0.274 212 L C -1.416 175.714 176.870 0.434 0.000 0.988 212 L CA -0.459 54.559 54.840 0.297 0.000 0.833 212 L CB 0.429 42.686 42.059 0.329 0.000 1.236 212 L HN 0.054 nan 8.230 nan 0.000 0.410 213 F N 4.227 124.254 119.950 0.130 0.000 2.440 213 F HA 0.719 4.493 4.527 -1.255 0.000 0.328 213 F C 0.082 175.909 175.800 0.045 0.000 1.070 213 F CA -1.340 56.717 58.000 0.095 0.000 1.011 213 F CB 1.950 41.020 39.000 0.117 0.000 1.226 213 F HN 0.096 nan 8.300 nan 0.000 0.491 214 V N 2.402 122.445 119.914 0.216 0.000 2.525 214 V HA 0.405 3.774 4.120 -1.251 0.000 0.299 214 V C -0.245 175.871 176.094 0.037 0.000 1.034 214 V CA -1.005 61.357 62.300 0.103 0.000 0.863 214 V CB 1.868 33.737 31.823 0.077 0.000 0.999 214 V HN 0.646 nan 8.190 nan 0.000 0.423 215 R N 5.397 125.909 120.500 0.019 0.000 2.202 215 R HA 0.647 4.236 4.340 -1.251 0.000 0.334 215 R C -0.403 175.897 176.300 -0.000 0.000 1.036 215 R CA -0.300 55.768 56.100 -0.053 0.000 0.878 215 R CB 0.695 30.912 30.300 -0.139 0.000 1.067 215 R HN 0.846 nan 8.270 nan 0.000 0.457 216 I N -0.352 120.171 120.570 -0.079 0.000 2.750 216 I HA 0.447 3.867 4.170 -1.251 0.000 0.308 216 I C -0.425 175.562 176.117 -0.216 0.000 1.016 216 I CA -0.776 60.443 61.300 -0.136 0.000 1.098 216 I CB 2.328 40.155 38.000 -0.287 0.000 1.279 216 I HN 0.343 nan 8.210 nan 0.000 0.454 217 S N 2.800 118.344 115.700 -0.260 0.000 2.466 217 S HA 0.532 4.252 4.470 -1.251 0.000 0.313 217 S C 0.972 175.226 174.600 -0.577 0.000 1.078 217 S CA -0.184 57.872 58.200 -0.240 0.000 1.115 217 S CB 0.718 63.905 63.200 -0.021 0.000 1.006 217 S HN 0.808 nan 8.310 nan 0.000 0.487 218 A N 3.425 125.826 122.820 -0.699 0.000 2.076 218 A HA 0.113 3.682 4.320 -1.251 0.000 0.220 218 A C 1.178 178.345 177.584 -0.696 0.000 1.160 218 A CA 0.910 52.406 52.037 -0.901 0.000 0.653 218 A CB -0.047 18.324 19.000 -1.049 0.000 0.801 218 A HN 0.653 nan 8.150 nan 0.000 0.455 219 S N -1.776 113.547 115.700 -0.628 0.000 2.536 219 S HA 0.440 4.160 4.470 -1.251 0.000 0.271 219 S C -0.796 173.609 174.600 -0.324 0.000 1.134 219 S CA -0.661 57.219 58.200 -0.534 0.000 0.897 219 S CB 1.309 63.958 63.200 -0.918 0.000 1.094 219 S HN 0.189 nan 8.310 nan 0.000 0.473 220 D N 1.872 122.195 120.400 -0.129 0.000 2.349 220 D HA 0.121 4.010 4.640 -1.251 0.000 0.215 220 D C -0.298 176.121 176.300 0.197 0.000 1.016 220 D CA 0.460 54.499 54.000 0.064 0.000 0.870 220 D CB -0.241 40.614 40.800 0.091 0.000 0.917 220 D HN 0.680 nan 8.370 nan 0.000 0.524 221 Y N 0.122 120.487 120.300 0.109 0.000 3.168 221 Y HA -0.300 3.500 4.550 -1.251 0.000 0.207 221 Y C 0.275 176.260 175.900 0.140 0.000 1.280 221 Y CA 0.626 58.796 58.100 0.117 0.000 1.235 221 Y CB -2.229 36.297 38.460 0.109 0.000 1.370 221 Y HN 0.219 nan 8.280 nan 0.000 0.537 222 H N -0.953 118.181 119.070 0.106 0.000 2.954 222 H HA 0.236 4.044 4.556 -1.246 0.000 0.361 222 H C -2.215 173.137 175.328 0.041 0.000 1.122 222 H CA -1.978 54.112 56.048 0.070 0.000 1.217 222 H CB 2.582 32.374 29.762 0.050 0.000 1.776 222 H HN -0.225 nan 8.280 nan 0.000 0.533 223 P HA -0.104 nan 4.420 nan 0.000 0.217 223 P C 0.350 177.705 177.300 0.091 0.000 1.148 223 P CA 1.247 64.326 63.100 -0.036 0.000 0.828 223 P CB 0.430 32.053 31.700 -0.128 0.000 0.783 224 D N -1.590 118.980 120.400 0.283 0.000 2.363 224 D HA 0.165 4.054 4.640 -1.251 0.000 0.214 224 D C 1.204 177.593 176.300 0.149 0.000 1.093 224 D CA 0.258 54.380 54.000 0.204 0.000 0.837 224 D CB 0.347 41.270 40.800 0.204 0.000 0.948 224 D HN 0.120 nan 8.370 nan 0.000 0.507 225 G N -0.009 108.895 108.800 0.174 0.000 2.642 225 G HA2 0.587 3.797 3.960 -1.251 0.000 0.291 225 G HA3 0.587 3.797 3.960 -1.251 0.000 0.291 225 G C -0.092 174.847 174.900 0.064 0.000 1.345 225 G CA -0.596 44.561 45.100 0.096 0.000 1.043 225 G HN 0.018 nan 8.290 nan 0.000 0.528 226 L N 0.195 121.456 121.223 0.063 0.000 2.418 226 L HA 0.504 4.094 4.340 -1.251 0.000 0.265 226 L C 1.020 177.908 176.870 0.030 0.000 1.143 226 L CA -0.523 54.350 54.840 0.055 0.000 0.809 226 L CB 1.452 43.584 42.059 0.122 0.000 1.124 226 L HN 0.757 nan 8.230 nan 0.000 0.456 227 T N -2.227 112.337 114.554 0.017 0.000 2.858 227 T HA 0.537 4.136 4.350 -1.251 0.000 0.285 227 T C 0.852 175.563 174.700 0.018 0.000 1.052 227 T CA -0.151 61.931 62.100 -0.030 0.000 1.009 227 T CB 1.565 70.425 68.868 -0.013 0.000 1.241 227 T HN 0.530 nan 8.240 nan 0.000 0.542 228 A N 1.183 123.983 122.820 -0.034 0.000 1.917 228 A HA -0.168 3.402 4.320 -1.251 0.000 0.219 228 A C 2.214 179.845 177.584 0.079 0.000 1.182 228 A CA 2.478 54.522 52.037 0.011 0.000 0.633 228 A CB -1.262 17.813 19.000 0.125 0.000 0.819 228 A HN 1.010 nan 8.150 nan 0.000 0.448 229 K N -0.842 119.584 120.400 0.042 0.000 2.211 229 K HA -0.192 3.378 4.320 -1.251 0.000 0.204 229 K C 0.929 177.494 176.600 -0.058 0.000 1.047 229 K CA 1.623 57.912 56.287 0.004 0.000 0.935 229 K CB -0.459 32.037 32.500 -0.007 0.000 0.728 229 K HN 0.356 nan 8.250 nan 0.000 0.452 230 D N 0.274 120.623 120.400 -0.084 0.000 2.219 230 D HA -0.115 3.774 4.640 -1.251 0.000 0.205 230 D C 1.115 177.144 176.300 -0.453 0.000 0.970 230 D CA 1.078 54.910 54.000 -0.280 0.000 0.851 230 D CB -0.036 40.598 40.800 -0.276 0.000 0.943 230 D HN 0.373 nan 8.370 nan 0.000 0.488 231 Y N 0.058 120.274 120.300 -0.141 0.000 2.466 231 Y HA 0.017 3.814 4.550 -1.256 0.000 0.272 231 Y C 2.129 178.022 175.900 -0.011 0.000 1.169 231 Y CA -0.152 57.937 58.100 -0.020 0.000 1.285 231 Y CB 0.376 38.860 38.460 0.040 0.000 1.078 231 Y HN -0.203 nan 8.280 nan 0.000 0.523 232 V N 0.902 120.839 119.914 0.039 0.000 2.283 232 V HA -0.176 3.193 4.120 -1.251 0.000 0.243 232 V C -0.472 175.612 176.094 -0.017 0.000 1.039 232 V CA 1.675 63.989 62.300 0.023 0.000 1.016 232 V CB -1.508 30.315 31.823 -0.001 0.000 0.650 232 V HN 0.230 nan 8.190 nan 0.000 0.449 233 P HA -0.146 nan 4.420 nan 0.000 0.215 233 P C 1.464 178.728 177.300 -0.060 0.000 1.153 233 P CA 1.468 64.488 63.100 -0.133 0.000 0.853 233 P CB -0.131 31.417 31.700 -0.253 0.000 0.788 234 Y N 0.011 120.241 120.300 -0.116 0.000 2.181 234 Y HA -0.076 3.747 4.550 -1.212 0.000 0.288 234 Y C 2.589 178.505 175.900 0.027 0.000 1.146 234 Y CA 0.469 58.507 58.100 -0.104 0.000 1.164 234 Y CB -1.741 36.747 38.460 0.047 0.000 0.982 234 Y HN -0.091 nan 8.280 nan 0.000 0.515 235 A N 0.137 123.100 122.820 0.239 0.000 1.933 235 A HA -0.191 3.379 4.320 -1.251 0.000 0.218 235 A C 2.276 179.921 177.584 0.102 0.000 1.175 235 A CA 1.665 53.804 52.037 0.171 0.000 0.628 235 A CB -0.487 18.595 19.000 0.137 0.000 0.814 235 A HN 0.407 nan 8.150 nan 0.000 0.444 236 K N -0.809 119.626 120.400 0.059 0.000 2.057 236 K HA -0.109 3.461 4.320 -1.251 0.000 0.207 236 K C 2.327 178.937 176.600 0.017 0.000 1.049 236 K CA 1.047 57.350 56.287 0.027 0.000 0.931 236 K CB -0.219 32.281 32.500 -0.001 0.000 0.714 236 K HN 0.208 nan 8.250 nan 0.000 0.440 237 R N 0.951 121.439 120.500 -0.020 0.000 2.094 237 R HA -0.115 3.474 4.340 -1.251 0.000 0.239 237 R C 2.270 178.608 176.300 0.063 0.000 1.137 237 R CA 1.761 57.822 56.100 -0.066 0.000 0.943 237 R CB -0.543 29.533 30.300 -0.373 0.000 0.850 237 R HN 0.314 nan 8.270 nan 0.000 0.433 238 M N 0.204 119.889 119.600 0.142 0.000 2.149 238 M HA -0.197 3.533 4.480 -1.251 0.000 0.261 238 M C 2.349 178.717 176.300 0.113 0.000 1.064 238 M CA 1.585 56.989 55.300 0.173 0.000 1.102 238 M CB -0.339 32.374 32.600 0.188 0.000 1.369 238 M HN 0.079 nan 8.290 nan 0.000 0.408 239 K N 0.864 121.318 120.400 0.089 0.000 2.063 239 K HA -0.199 3.371 4.320 -1.251 0.000 0.208 239 K C 1.609 178.244 176.600 0.059 0.000 1.048 239 K CA 1.673 58.002 56.287 0.071 0.000 0.928 239 K CB -0.017 32.516 32.500 0.055 0.000 0.713 239 K HN 0.386 nan 8.250 nan 0.000 0.442 240 E N 0.240 120.469 120.200 0.049 0.000 2.153 240 E HA -0.201 3.399 4.350 -1.251 0.000 0.194 240 E C 1.845 178.473 176.600 0.046 0.000 0.988 240 E CA 1.097 57.520 56.400 0.038 0.000 0.811 240 E CB 0.072 29.787 29.700 0.025 0.000 0.746 240 E HN 0.445 nan 8.360 nan 0.000 0.466 241 Q N -0.754 119.085 119.800 0.065 0.000 2.403 241 Q HA 0.070 3.659 4.340 -1.251 0.000 0.203 241 Q C 0.734 176.772 176.000 0.062 0.000 0.932 241 Q CA 0.464 56.306 55.803 0.065 0.000 0.945 241 Q CB 0.936 29.724 28.738 0.084 0.000 1.045 241 Q HN 0.393 nan 8.270 nan 0.000 0.511 242 G N 0.525 109.365 108.800 0.066 0.000 2.134 242 G HA2 -0.209 3.001 3.960 -1.251 0.000 0.209 242 G HA3 -0.209 3.001 3.960 -1.251 0.000 0.209 242 G C 0.033 174.991 174.900 0.096 0.000 0.993 242 G CA -0.264 44.876 45.100 0.067 0.000 0.669 242 G HN 0.183 nan 8.290 nan 0.000 0.519 243 V N 1.209 121.188 119.914 0.110 0.000 2.555 243 V HA 0.258 3.628 4.120 -1.251 0.000 0.286 243 V C 1.120 177.307 176.094 0.154 0.000 1.044 243 V CA 0.511 62.898 62.300 0.144 0.000 1.026 243 V CB 1.396 33.301 31.823 0.136 0.000 0.981 243 V HN 0.305 nan 8.190 nan 0.000 0.480 244 D N 3.182 123.714 120.400 0.220 0.000 2.301 244 D HA 0.201 4.090 4.640 -1.251 0.000 0.206 244 D C 0.207 176.626 176.300 0.198 0.000 0.979 244 D CA 0.725 54.859 54.000 0.224 0.000 0.874 244 D CB 1.038 42.016 40.800 0.297 0.000 0.968 244 D HN 0.388 nan 8.370 nan 0.000 0.510 245 L N 0.379 121.706 121.223 0.174 0.000 2.592 245 L HA 0.273 3.863 4.340 -1.251 0.000 0.258 245 L C -1.843 174.955 176.870 -0.119 0.000 0.926 245 L CA -0.607 54.197 54.840 -0.059 0.000 0.885 245 L CB 2.322 44.171 42.059 -0.350 0.000 1.380 245 L HN -0.381 nan 8.230 nan 0.000 0.415 246 V N 2.990 122.829 119.914 -0.124 0.000 2.364 246 V HA 0.268 3.638 4.120 -1.251 0.000 0.272 246 V C -0.362 175.579 176.094 -0.254 0.000 1.036 246 V CA -0.346 61.882 62.300 -0.119 0.000 0.880 246 V CB 1.205 32.999 31.823 -0.049 0.000 0.991 246 V HN 0.685 nan 8.190 nan 0.000 0.460 247 D N 5.059 125.278 120.400 -0.300 0.000 2.374 247 D HA 0.158 4.048 4.640 -1.251 0.000 0.240 247 D C -0.274 175.806 176.300 -0.366 0.000 1.229 247 D CA -0.078 53.617 54.000 -0.509 0.000 0.895 247 D CB 1.245 41.734 40.800 -0.518 0.000 1.046 247 D HN 0.272 nan 8.370 nan 0.000 0.498 248 V N 3.932 123.638 119.914 -0.345 0.000 2.339 248 V HA 0.244 3.614 4.120 -1.251 0.000 0.261 248 V C 0.872 176.850 176.094 -0.193 0.000 1.058 248 V CA -0.384 61.779 62.300 -0.227 0.000 0.897 248 V CB 0.474 32.211 31.823 -0.144 0.000 1.052 248 V HN 0.498 nan 8.190 nan 0.000 0.480 249 S N 3.427 119.026 115.700 -0.169 0.000 2.618 249 S HA 0.919 4.638 4.470 -1.251 0.000 0.284 249 S C -0.005 174.554 174.600 -0.068 0.000 1.102 249 S CA 0.219 58.369 58.200 -0.083 0.000 0.984 249 S CB 1.738 64.922 63.200 -0.027 0.000 1.280 249 S HN 1.146 nan 8.310 nan 0.000 0.525 250 S N -1.209 114.526 115.700 0.059 0.000 2.597 250 S HA 0.628 4.347 4.470 -1.251 0.000 0.274 250 S C -0.156 174.610 174.600 0.277 0.000 1.132 250 S CA -0.081 58.166 58.200 0.079 0.000 0.835 250 S CB 0.344 63.605 63.200 0.103 0.000 1.092 250 S HN 2.262 nan 8.310 nan 0.000 0.457 251 G N 0.625 109.601 108.800 0.295 0.000 2.828 251 G HA2 0.396 3.606 3.960 -1.251 0.000 0.463 251 G HA3 0.396 3.606 3.960 -1.251 0.000 0.463 251 G C 0.515 175.469 174.900 0.091 0.000 1.394 251 G CA 0.996 46.299 45.100 0.339 0.000 0.862 251 G HN 2.657 nan 8.290 nan 0.000 0.540 252 A N -2.310 120.536 122.820 0.043 0.000 3.330 252 A HA -0.111 3.458 4.320 -1.251 0.000 0.248 252 A C 1.770 179.372 177.584 0.030 0.000 1.237 252 A CA 1.597 53.575 52.037 -0.098 0.000 1.268 252 A CB -1.842 16.791 19.000 -0.611 0.000 1.128 252 A HN 2.451 nan 8.150 nan 0.000 0.922 253 I N -0.111 120.516 120.570 0.095 0.000 2.439 253 I HA 0.186 3.605 4.170 -1.251 0.000 0.251 253 I C 0.932 177.169 176.117 0.200 0.000 1.139 253 I CA 2.271 63.645 61.300 0.125 0.000 1.438 253 I CB 0.455 38.504 38.000 0.083 0.000 1.085 253 I HN 1.093 nan 8.210 nan 0.000 0.427 254 V N -3.799 116.179 119.914 0.106 0.000 3.159 254 V HA 0.620 3.990 4.120 -1.251 0.000 0.308 254 V C -2.784 173.228 176.094 -0.137 0.000 1.190 254 V CA -2.112 60.074 62.300 -0.189 0.000 1.037 254 V CB 0.720 32.407 31.823 -0.227 0.000 1.060 254 V HN -0.140 nan 8.190 nan 0.000 0.437 255 P HA 0.539 nan 4.420 nan 0.000 0.262 255 P C -0.453 176.834 177.300 -0.022 0.000 1.199 255 P CA 0.743 63.771 63.100 -0.120 0.000 0.763 255 P CB 0.520 32.105 31.700 -0.193 0.000 0.790 256 A N 3.538 126.371 122.820 0.022 0.000 2.606 256 A HA 0.585 4.154 4.320 -1.251 0.000 0.293 256 A C -0.735 176.837 177.584 -0.020 0.000 1.082 256 A CA -0.864 51.197 52.037 0.039 0.000 0.685 256 A CB 1.557 20.630 19.000 0.122 0.000 1.284 256 A HN 0.337 nan 8.150 nan 0.000 0.408 257 R N 0.729 121.214 120.500 -0.026 0.000 2.308 257 R HA 0.485 4.075 4.340 -1.251 0.000 0.305 257 R C -0.902 175.301 176.300 -0.161 0.000 1.053 257 R CA 0.049 56.108 56.100 -0.068 0.000 0.957 257 R CB 1.028 31.308 30.300 -0.033 0.000 1.022 257 R HN 0.752 nan 8.270 nan 0.000 0.461 258 M N 2.338 121.809 119.600 -0.214 0.000 2.243 258 M HA 0.167 3.897 4.480 -1.251 0.000 0.324 258 M C -0.394 175.785 176.300 -0.202 0.000 1.031 258 M CA -0.856 54.241 55.300 -0.339 0.000 0.949 258 M CB 1.842 34.200 32.600 -0.404 0.000 1.615 258 M HN 0.342 nan 8.290 nan 0.000 0.430 259 N N 3.214 121.844 118.700 -0.117 0.000 2.402 259 N HA 0.313 4.303 4.740 -1.251 0.000 0.252 259 N C -1.669 173.757 175.510 -0.140 0.000 1.118 259 N CA -0.059 52.977 53.050 -0.024 0.000 0.945 259 N CB 0.620 39.183 38.487 0.127 0.000 1.147 259 N HN 0.375 nan 8.380 nan 0.000 0.495 260 V N 5.179 124.934 119.914 -0.265 0.000 2.547 260 V HA 0.598 3.967 4.120 -1.251 0.000 0.299 260 V C -0.670 175.291 176.094 -0.223 0.000 1.040 260 V CA -0.415 61.491 62.300 -0.656 0.000 0.913 260 V CB 0.494 31.903 31.823 -0.691 0.000 0.992 260 V HN 0.685 nan 8.190 nan 0.000 0.449 261 Y N 3.096 123.280 120.300 -0.193 0.000 2.741 261 Y HA 0.617 4.417 4.550 -1.249 0.000 0.339 261 Y C -3.110 172.882 175.900 0.153 0.000 1.226 261 Y CA -3.000 55.105 58.100 0.008 0.000 1.072 261 Y CB 0.825 39.301 38.460 0.026 0.000 1.331 261 Y HN 0.397 nan 8.280 nan 0.000 0.453 262 P HA 0.136 nan 4.420 nan 0.000 0.258 262 P C 0.729 178.190 177.300 0.268 0.000 1.187 262 P CA 2.132 65.386 63.100 0.257 0.000 0.767 262 P CB 0.290 32.123 31.700 0.222 0.000 0.770 263 G N 4.012 112.893 108.800 0.135 0.000 2.246 263 G HA2 -0.307 2.902 3.960 -1.251 0.000 0.273 263 G HA3 -0.307 2.902 3.960 -1.251 0.000 0.273 263 G C 0.409 175.261 174.900 -0.080 0.000 1.055 263 G CA 0.398 45.514 45.100 0.027 0.000 0.851 263 G HN 0.665 nan 8.290 nan 0.000 0.500 264 Y N -1.866 118.178 120.300 -0.427 0.000 2.616 264 Y HA 0.326 4.125 4.550 -1.251 0.000 0.296 264 Y C 1.906 177.569 175.900 -0.395 0.000 1.154 264 Y CA 1.334 58.938 58.100 -0.827 0.000 1.325 264 Y CB 0.140 37.810 38.460 -1.317 0.000 1.007 264 Y HN 0.428 nan 8.280 nan 0.000 0.542 265 Q N -0.630 118.749 119.800 -0.702 0.000 2.164 265 Q HA 0.172 3.762 4.340 -1.251 0.000 0.226 265 Q C 1.691 177.517 176.000 -0.289 0.000 0.813 265 Q CA 0.110 55.618 55.803 -0.491 0.000 0.978 265 Q CB 0.757 29.223 28.738 -0.454 0.000 1.149 265 Q HN 0.399 nan 8.270 nan 0.000 0.489 266 V N 1.785 121.550 119.914 -0.248 0.000 2.332 266 V HA -0.189 3.181 4.120 -1.251 0.000 0.248 266 V C -0.868 175.148 176.094 -0.130 0.000 1.055 266 V CA 2.014 64.228 62.300 -0.142 0.000 1.038 266 V CB -1.197 30.575 31.823 -0.084 0.000 0.651 266 V HN 0.239 nan 8.190 nan 0.000 0.450 267 P HA -0.126 nan 4.420 nan 0.000 0.216 267 P C 1.548 178.792 177.300 -0.093 0.000 1.150 267 P CA 1.421 64.420 63.100 -0.168 0.000 0.837 267 P CB -0.130 31.420 31.700 -0.251 0.000 0.786 268 F N 0.196 120.113 119.950 -0.056 0.000 2.134 268 F HA -0.105 3.676 4.527 -1.243 0.000 0.299 268 F C 2.466 178.216 175.800 -0.084 0.000 1.097 268 F CA 0.936 58.892 58.000 -0.074 0.000 1.264 268 F CB -1.785 37.149 39.000 -0.110 0.000 1.001 268 F HN -0.095 nan 8.300 nan 0.000 0.479 269 A N -0.442 122.422 122.820 0.075 0.000 1.898 269 A HA -0.216 3.353 4.320 -1.251 0.000 0.216 269 A C 2.226 179.804 177.584 -0.011 0.000 1.181 269 A CA 1.750 53.780 52.037 -0.012 0.000 0.620 269 A CB -0.871 18.087 19.000 -0.071 0.000 0.819 269 A HN 0.430 nan 8.150 nan 0.000 0.442 270 E N -0.460 119.734 120.200 -0.009 0.000 2.107 270 E HA -0.127 3.473 4.350 -1.251 0.000 0.191 270 E C 1.939 178.547 176.600 0.013 0.000 0.982 270 E CA 0.717 57.113 56.400 -0.007 0.000 0.809 270 E CB -0.131 29.559 29.700 -0.015 0.000 0.756 270 E HN 0.468 nan 8.360 nan 0.000 0.459 271 L N 1.233 122.477 121.223 0.036 0.000 1.989 271 L HA -0.198 3.392 4.340 -1.251 0.000 0.211 271 L C 2.180 179.078 176.870 0.047 0.000 1.071 271 L CA 1.596 56.468 54.840 0.053 0.000 0.749 271 L CB -0.727 41.392 42.059 0.099 0.000 0.890 271 L HN 0.281 nan 8.230 nan 0.000 0.431 272 I N 0.141 120.740 120.570 0.050 0.000 2.226 272 I HA -0.296 3.124 4.170 -1.251 0.000 0.245 272 I C 2.772 178.905 176.117 0.026 0.000 1.100 272 I CA 1.315 62.640 61.300 0.041 0.000 1.374 272 I CB -1.244 36.773 38.000 0.029 0.000 1.057 272 I HN 0.420 nan 8.210 nan 0.000 0.413 273 R N 1.154 121.661 120.500 0.012 0.000 2.083 273 R HA -0.170 3.420 4.340 -1.251 0.000 0.237 273 R C 2.425 178.734 176.300 0.015 0.000 1.137 273 R CA 1.682 57.786 56.100 0.007 0.000 0.951 273 R CB -0.029 30.267 30.300 -0.006 0.000 0.851 273 R HN 0.340 nan 8.270 nan 0.000 0.434 274 R N -0.582 119.927 120.500 0.015 0.000 2.140 274 R HA 0.031 3.620 4.340 -1.251 0.000 0.213 274 R C 1.963 178.273 176.300 0.016 0.000 1.059 274 R CA 0.642 56.750 56.100 0.014 0.000 1.000 274 R CB 0.054 30.360 30.300 0.011 0.000 0.910 274 R HN 0.250 nan 8.270 nan 0.000 0.455 275 E N 0.903 121.115 120.200 0.019 0.000 2.122 275 E HA 0.023 3.623 4.350 -1.251 0.000 0.190 275 E C 1.577 178.187 176.600 0.017 0.000 0.977 275 E CA 0.931 57.341 56.400 0.017 0.000 0.820 275 E CB 0.198 29.910 29.700 0.019 0.000 0.770 275 E HN 0.261 nan 8.360 nan 0.000 0.462 276 A N 0.907 123.741 122.820 0.024 0.000 2.267 276 A HA 0.016 3.586 4.320 -1.251 0.000 0.213 276 A C 0.211 177.811 177.584 0.027 0.000 1.192 276 A CA 0.467 52.520 52.037 0.028 0.000 0.851 276 A CB 0.047 19.072 19.000 0.042 0.000 0.881 276 A HN 0.116 nan 8.150 nan 0.000 0.494 277 D N -1.008 119.407 120.400 0.025 0.000 2.697 277 D HA -0.164 3.726 4.640 -1.251 0.000 0.238 277 D C -0.410 175.910 176.300 0.033 0.000 1.152 277 D CA 0.990 55.006 54.000 0.026 0.000 0.666 277 D CB -1.401 39.412 40.800 0.022 0.000 1.037 277 D HN 0.545 nan 8.370 nan 0.000 0.423 278 I N -0.532 120.059 120.570 0.035 0.000 2.722 278 I HA 0.462 3.882 4.170 -1.251 0.000 0.295 278 I C -2.375 173.762 176.117 0.034 0.000 1.161 278 I CA -2.550 58.776 61.300 0.042 0.000 1.032 278 I CB 2.035 40.063 38.000 0.046 0.000 1.244 278 I HN -0.221 nan 8.210 nan 0.000 0.421 279 P HA 0.110 nan 4.420 nan 0.000 0.265 279 P C -1.127 176.150 177.300 -0.039 0.000 1.193 279 P CA 0.178 63.304 63.100 0.042 0.000 0.765 279 P CB 0.437 32.217 31.700 0.134 0.000 0.823 280 T N -0.445 114.059 114.554 -0.084 0.000 2.916 280 T HA 0.749 4.349 4.350 -1.251 0.000 0.292 280 T C -0.173 174.411 174.700 -0.194 0.000 1.055 280 T CA -1.013 61.000 62.100 -0.144 0.000 1.009 280 T CB 1.864 70.669 68.868 -0.105 0.000 1.118 280 T HN 0.316 nan 8.240 nan 0.000 0.497 281 G N 0.072 108.695 108.800 -0.296 0.000 2.417 281 G HA2 0.649 3.858 3.960 -1.251 0.000 0.320 281 G HA3 0.649 3.858 3.960 -1.251 0.000 0.320 281 G C -0.332 174.350 174.900 -0.363 0.000 1.204 281 G CA -0.820 44.085 45.100 -0.326 0.000 0.923 281 G HN 1.085 nan 8.290 nan 0.000 0.466 282 A N 1.659 124.382 122.820 -0.161 0.000 2.331 282 A HA 0.772 4.342 4.320 -1.251 0.000 0.283 282 A C -0.373 177.143 177.584 -0.115 0.000 1.142 282 A CA -0.628 51.323 52.037 -0.143 0.000 0.812 282 A CB 1.511 20.462 19.000 -0.083 0.000 1.074 282 A HN 1.491 nan 8.150 nan 0.000 0.497 283 V N 1.334 121.151 119.914 -0.162 0.000 3.087 283 V HA 0.839 4.208 4.120 -1.251 0.000 0.306 283 V C -0.132 175.865 176.094 -0.162 0.000 1.187 283 V CA 0.766 63.002 62.300 -0.106 0.000 0.999 283 V CB 2.124 33.873 31.823 -0.123 0.000 1.049 283 V HN 2.439 nan 8.190 nan 0.000 0.431 284 G N 4.978 113.725 108.800 -0.088 0.000 2.949 284 G HA2 0.079 3.288 3.960 -1.251 0.000 0.658 284 G HA3 0.079 3.288 3.960 -1.251 0.000 0.658 284 G C -0.366 174.568 174.900 0.057 0.000 1.194 284 G CA -0.386 44.670 45.100 -0.074 0.000 1.204 284 G HN 1.777 nan 8.290 nan 0.000 0.524 285 L N 0.281 121.588 121.223 0.141 0.000 3.678 285 L HA -0.210 3.379 4.340 -1.251 0.000 0.425 285 L C 0.664 177.581 176.870 0.078 0.000 1.240 285 L CA 0.730 55.646 54.840 0.127 0.000 0.876 285 L CB -0.997 41.176 42.059 0.191 0.000 1.766 285 L HN 0.638 nan 8.230 nan 0.000 0.917 286 I N 0.144 120.727 120.570 0.022 0.000 2.297 286 I HA 0.136 3.556 4.170 -1.251 0.000 0.291 286 I C 1.390 177.485 176.117 -0.038 0.000 1.033 286 I CA 0.521 61.823 61.300 0.004 0.000 1.253 286 I CB 1.310 39.287 38.000 -0.038 0.000 1.396 286 I HN 0.274 nan 8.210 nan 0.000 0.476 287 T N -0.272 114.326 114.554 0.073 0.000 2.966 287 T HA 0.134 3.733 4.350 -1.251 0.000 0.254 287 T C 0.555 175.514 174.700 0.431 0.000 0.961 287 T CA -0.070 62.108 62.100 0.129 0.000 0.915 287 T CB 0.307 69.261 68.868 0.143 0.000 1.186 287 T HN 0.514 nan 8.240 nan 0.000 0.505 288 S N -0.094 115.869 115.700 0.438 0.000 2.536 288 S HA 0.694 4.414 4.470 -1.251 0.000 0.298 288 S C 1.418 176.356 174.600 0.563 0.000 1.083 288 S CA -0.202 58.307 58.200 0.515 0.000 0.995 288 S CB 1.466 64.864 63.200 0.330 0.000 1.058 288 S HN 0.252 nan 8.310 nan 0.000 0.488 289 G N 1.005 110.040 108.800 0.391 0.000 2.432 289 G HA2 -0.147 3.062 3.960 -1.251 0.000 0.219 289 G HA3 -0.147 3.062 3.960 -1.251 0.000 0.219 289 G C 1.090 176.150 174.900 0.267 0.000 1.135 289 G CA 0.309 45.563 45.100 0.256 0.000 0.767 289 G HN 0.824 nan 8.290 nan 0.000 0.550 290 W N 1.057 122.408 121.300 0.085 0.000 2.333 290 W HA -0.176 3.734 4.660 -1.251 0.000 0.316 290 W C 2.536 179.100 176.519 0.076 0.000 1.215 290 W CA 1.747 59.130 57.345 0.064 0.000 1.278 290 W CB -0.158 29.332 29.460 0.051 0.000 1.154 290 W HN 0.381 nan 8.180 nan 0.000 0.486 291 Q N 0.288 120.253 119.800 0.276 0.000 2.084 291 Q HA -0.181 3.409 4.340 -1.251 0.000 0.202 291 Q C 2.313 178.358 176.000 0.074 0.000 0.978 291 Q CA 2.138 58.033 55.803 0.154 0.000 0.844 291 Q CB -0.478 28.376 28.738 0.194 0.000 0.898 291 Q HN 0.170 nan 8.270 nan 0.000 0.426 292 A N 0.625 123.520 122.820 0.125 0.000 1.902 292 A HA -0.231 3.338 4.320 -1.251 0.000 0.217 292 A C 1.867 179.447 177.584 -0.005 0.000 1.181 292 A CA 1.769 53.852 52.037 0.077 0.000 0.623 292 A CB -0.633 18.469 19.000 0.171 0.000 0.818 292 A HN 0.531 nan 8.150 nan 0.000 0.443 293 E N 0.007 120.184 120.200 -0.039 0.000 2.106 293 E HA -0.185 3.414 4.350 -1.251 0.000 0.192 293 E C 2.016 178.529 176.600 -0.144 0.000 0.984 293 E CA 1.396 57.731 56.400 -0.108 0.000 0.806 293 E CB -0.177 29.427 29.700 -0.161 0.000 0.750 293 E HN 0.586 nan 8.360 nan 0.000 0.458 294 E N 0.476 120.572 120.200 -0.173 0.000 2.072 294 E HA -0.162 3.438 4.350 -1.251 0.000 0.191 294 E C 2.116 178.665 176.600 -0.086 0.000 0.985 294 E CA 1.091 57.399 56.400 -0.154 0.000 0.801 294 E CB -0.200 29.408 29.700 -0.153 0.000 0.750 294 E HN 0.429 nan 8.360 nan 0.000 0.452 295 I N 0.779 121.314 120.570 -0.059 0.000 2.208 295 I HA -0.309 3.111 4.170 -1.251 0.000 0.245 295 I C 2.544 178.630 176.117 -0.052 0.000 1.097 295 I CA 0.876 62.149 61.300 -0.045 0.000 1.363 295 I CB -0.212 37.768 38.000 -0.033 0.000 1.051 295 I HN 0.115 nan 8.210 nan 0.000 0.413 296 L N -0.384 120.804 121.223 -0.059 0.000 2.023 296 L HA -0.170 3.420 4.340 -1.251 0.000 0.205 296 L C 2.700 179.541 176.870 -0.048 0.000 1.073 296 L CA 1.083 55.889 54.840 -0.058 0.000 0.745 296 L CB -0.746 41.276 42.059 -0.063 0.000 0.900 296 L HN 0.230 nan 8.230 nan 0.000 0.435 297 Q N 0.142 119.907 119.800 -0.058 0.000 2.181 297 Q HA -0.157 3.433 4.340 -1.251 0.000 0.205 297 Q C 1.317 177.291 176.000 -0.042 0.000 0.980 297 Q CA 1.100 56.872 55.803 -0.052 0.000 0.862 297 Q CB -0.343 28.349 28.738 -0.076 0.000 0.905 297 Q HN 0.485 nan 8.270 nan 0.000 0.429 298 N N -0.381 118.291 118.700 -0.046 0.000 2.370 298 N HA 0.058 4.047 4.740 -1.251 0.000 0.198 298 N C 0.494 175.989 175.510 -0.026 0.000 1.156 298 N CA 0.737 53.766 53.050 -0.035 0.000 0.839 298 N CB 0.605 39.070 38.487 -0.038 0.000 0.989 298 N HN 0.348 nan 8.380 nan 0.000 0.468 299 G N 1.343 110.128 108.800 -0.025 0.000 2.249 299 G HA2 -0.359 2.850 3.960 -1.251 0.000 0.273 299 G HA3 -0.359 2.850 3.960 -1.251 0.000 0.273 299 G C 1.105 175.992 174.900 -0.021 0.000 1.036 299 G CA 0.366 45.456 45.100 -0.017 0.000 0.824 299 G HN 0.414 nan 8.290 nan 0.000 0.504 300 R N -0.330 120.152 120.500 -0.031 0.000 2.161 300 R HA 0.475 4.065 4.340 -1.251 0.000 0.213 300 R C 1.188 177.461 176.300 -0.044 0.000 1.055 300 R CA 1.340 57.420 56.100 -0.033 0.000 0.996 300 R CB 0.201 30.479 30.300 -0.036 0.000 0.901 300 R HN 1.009 nan 8.270 nan 0.000 0.456 301 A N -0.042 122.746 122.820 -0.054 0.000 2.586 301 A HA 0.300 3.869 4.320 -1.251 0.000 0.290 301 A C -1.022 176.503 177.584 -0.098 0.000 1.086 301 A CA -0.818 51.174 52.037 -0.074 0.000 0.665 301 A CB 1.220 20.171 19.000 -0.081 0.000 1.279 301 A HN -0.030 nan 8.150 nan 0.000 0.423 302 D N -0.729 119.580 120.400 -0.152 0.000 2.380 302 D HA 0.227 4.116 4.640 -1.251 0.000 0.212 302 D C -0.425 175.628 176.300 -0.412 0.000 1.021 302 D CA 0.912 54.741 54.000 -0.286 0.000 0.884 302 D CB 0.526 41.126 40.800 -0.333 0.000 1.001 302 D HN 0.187 nan 8.370 nan 0.000 0.506 303 L N 0.766 121.841 121.223 -0.248 0.000 2.370 303 L HA 0.348 3.938 4.340 -1.251 0.000 0.266 303 L C -0.641 176.251 176.870 0.037 0.000 1.002 303 L CA -1.051 53.706 54.840 -0.139 0.000 0.818 303 L CB 2.521 44.544 42.059 -0.060 0.000 1.325 303 L HN -0.338 nan 8.230 nan 0.000 0.418 304 V N 3.250 123.172 119.914 0.013 0.000 2.357 304 V HA 0.405 3.774 4.120 -1.251 0.000 0.284 304 V C -0.654 175.482 176.094 0.071 0.000 1.018 304 V CA -0.520 61.814 62.300 0.057 0.000 0.841 304 V CB 1.013 32.822 31.823 -0.024 0.000 0.991 304 V HN 0.373 nan 8.190 nan 0.000 0.437 305 F N 5.609 125.489 119.950 -0.116 0.000 2.411 305 F HA 0.562 4.339 4.527 -1.249 0.000 0.355 305 F C -0.040 175.680 175.800 -0.132 0.000 1.117 305 F CA -0.771 57.170 58.000 -0.098 0.000 1.139 305 F CB 1.184 40.138 39.000 -0.076 0.000 1.120 305 F HN 0.214 nan 8.300 nan 0.000 0.493 306 L N 2.875 124.060 121.223 -0.063 0.000 2.307 306 L HA 0.636 4.226 4.340 -1.251 0.000 0.284 306 L C 0.742 177.576 176.870 -0.060 0.000 1.023 306 L CA 0.097 54.843 54.840 -0.157 0.000 0.810 306 L CB 1.505 43.323 42.059 -0.402 0.000 1.231 306 L HN 0.727 nan 8.230 nan 0.000 0.423 307 G N 1.436 110.217 108.800 -0.032 0.000 2.601 307 G HA2 0.083 3.292 3.960 -1.251 0.000 0.214 307 G HA3 0.083 3.292 3.960 -1.251 0.000 0.214 307 G C 1.197 176.109 174.900 0.020 0.000 2.067 307 G CA -0.106 45.009 45.100 0.026 0.000 0.774 307 G HN 0.495 nan 8.290 nan 0.000 0.729 308 R N 0.543 121.062 120.500 0.031 0.000 2.103 308 R HA -0.029 3.560 4.340 -1.251 0.000 0.242 308 R C 2.466 178.780 176.300 0.023 0.000 1.142 308 R CA 1.447 57.572 56.100 0.043 0.000 0.960 308 R CB -0.161 30.170 30.300 0.051 0.000 0.858 308 R HN 0.293 nan 8.270 nan 0.000 0.439 309 E N -0.109 120.070 120.200 -0.036 0.000 2.160 309 E HA -0.170 3.430 4.350 -1.251 0.000 0.195 309 E C 1.573 178.158 176.600 -0.025 0.000 0.991 309 E CA 0.918 57.282 56.400 -0.060 0.000 0.810 309 E CB -0.080 29.460 29.700 -0.266 0.000 0.742 309 E HN 0.152 nan 8.360 nan 0.000 0.466 310 L N 0.207 121.401 121.223 -0.048 0.000 2.492 310 L HA 0.013 3.602 4.340 -1.251 0.000 0.223 310 L C 2.044 178.957 176.870 0.072 0.000 1.132 310 L CA 0.779 55.632 54.840 0.022 0.000 0.850 310 L CB -0.298 41.757 42.059 -0.007 0.000 0.966 310 L HN 0.078 nan 8.230 nan 0.000 0.454 311 L N -1.826 119.447 121.223 0.083 0.000 2.209 311 L HA -0.043 3.547 4.340 -1.251 0.000 0.207 311 L C 2.432 179.359 176.870 0.095 0.000 1.094 311 L CA 0.497 55.408 54.840 0.118 0.000 0.790 311 L CB -0.278 41.859 42.059 0.130 0.000 0.932 311 L HN 0.138 nan 8.230 nan 0.000 0.447 312 R N -0.161 120.390 120.500 0.085 0.000 2.119 312 R HA 0.010 3.600 4.340 -1.251 0.000 0.222 312 R C 0.362 176.710 176.300 0.080 0.000 1.088 312 R CA 0.569 56.717 56.100 0.080 0.000 0.984 312 R CB 0.091 30.442 30.300 0.086 0.000 0.884 312 R HN 0.137 nan 8.270 nan 0.000 0.447 313 N N -0.567 118.202 118.700 0.116 0.000 2.594 313 N HA 0.155 4.144 4.740 -1.251 0.000 0.280 313 N C -2.522 173.100 175.510 0.188 0.000 1.156 313 N CA -1.973 51.155 53.050 0.130 0.000 0.831 313 N CB 1.875 40.480 38.487 0.198 0.000 1.379 313 N HN -0.275 nan 8.380 nan 0.000 0.536 314 P HA 0.022 nan 4.420 nan 0.000 0.226 314 P C 0.063 177.676 177.300 0.522 0.000 1.153 314 P CA 0.968 64.202 63.100 0.224 0.000 0.777 314 P CB 0.089 31.860 31.700 0.117 0.000 0.794 315 Y N -3.120 117.278 120.300 0.163 0.000 2.683 315 Y HA 0.204 4.004 4.550 -1.251 0.000 0.297 315 Y C 1.476 177.484 175.900 0.180 0.000 1.147 315 Y CA -1.878 56.322 58.100 0.168 0.000 1.274 315 Y CB -1.422 37.070 38.460 0.053 0.000 1.143 315 Y HN 0.023 nan 8.280 nan 0.000 0.527 316 W N 2.730 124.160 121.300 0.216 0.000 2.305 316 W HA -0.186 3.725 4.660 -1.248 0.000 0.308 316 W C -0.989 175.634 176.519 0.174 0.000 1.226 316 W CA 1.982 59.420 57.345 0.155 0.000 1.253 316 W CB -1.119 28.415 29.460 0.123 0.000 1.146 316 W HN 0.041 nan 8.180 nan 0.000 0.507 317 P HA -0.290 nan 4.420 nan 0.000 0.217 317 P C 1.259 178.623 177.300 0.107 0.000 1.151 317 P CA 2.255 65.566 63.100 0.351 0.000 0.849 317 P CB -0.548 31.448 31.700 0.494 0.000 0.787 318 Y N 0.603 120.795 120.300 -0.180 0.000 2.114 318 Y HA -0.186 3.613 4.550 -1.251 0.000 0.284 318 Y C 2.381 178.070 175.900 -0.352 0.000 1.143 318 Y CA 1.868 59.699 58.100 -0.448 0.000 1.135 318 Y CB -1.046 36.783 38.460 -1.053 0.000 0.980 318 Y HN -0.113 nan 8.280 nan 0.000 0.499 319 A N 0.661 123.277 122.820 -0.340 0.000 1.908 319 A HA -0.143 3.427 4.320 -1.251 0.000 0.218 319 A C 2.411 179.699 177.584 -0.493 0.000 1.181 319 A CA 2.050 53.842 52.037 -0.408 0.000 0.627 319 A CB -1.549 17.281 19.000 -0.282 0.000 0.818 319 A HN 0.647 nan 8.150 nan 0.000 0.445 320 A N -0.289 122.124 122.820 -0.678 0.000 1.930 320 A HA 0.201 3.770 4.320 -1.251 0.000 0.217 320 A C 2.474 179.977 177.584 -0.136 0.000 1.175 320 A CA 1.937 53.630 52.037 -0.572 0.000 0.627 320 A CB -0.910 17.417 19.000 -1.123 0.000 0.815 320 A HN 1.032 nan 8.150 nan 0.000 0.443 321 A N -0.413 122.316 122.820 -0.153 0.000 1.898 321 A HA -0.132 3.437 4.320 -1.251 0.000 0.216 321 A C 2.261 179.661 177.584 -0.306 0.000 1.181 321 A CA 1.325 53.159 52.037 -0.338 0.000 0.620 321 A CB -0.429 18.131 19.000 -0.735 0.000 0.819 321 A HN 0.419 nan 8.150 nan 0.000 0.442 322 R N -0.432 119.829 120.500 -0.398 0.000 2.073 322 R HA -0.153 3.437 4.340 -1.251 0.000 0.234 322 R C 2.191 178.380 176.300 -0.185 0.000 1.134 322 R CA 1.556 57.463 56.100 -0.321 0.000 0.952 322 R CB -0.715 29.337 30.300 -0.413 0.000 0.850 322 R HN 0.831 nan 8.270 nan 0.000 0.433 323 E N 0.812 120.916 120.200 -0.160 0.000 2.097 323 E HA -0.181 3.418 4.350 -1.251 0.000 0.196 323 E C 1.704 178.330 176.600 0.043 0.000 1.000 323 E CA 1.184 57.545 56.400 -0.064 0.000 0.804 323 E CB -0.009 29.664 29.700 -0.044 0.000 0.740 323 E HN 0.264 nan 8.360 nan 0.000 0.454 324 L N -0.655 120.609 121.223 0.070 0.000 2.592 324 L HA 0.202 3.792 4.340 -1.251 0.000 0.227 324 L C 1.343 178.245 176.870 0.052 0.000 1.127 324 L CA 0.295 55.224 54.840 0.148 0.000 0.884 324 L CB 0.181 42.347 42.059 0.180 0.000 1.065 324 L HN 0.407 nan 8.230 nan 0.000 0.457 325 G N 0.899 109.671 108.800 -0.047 0.000 2.198 325 G HA2 -0.275 2.934 3.960 -1.251 0.000 0.260 325 G HA3 -0.275 2.934 3.960 -1.251 0.000 0.260 325 G C 0.341 175.145 174.900 -0.160 0.000 1.025 325 G CA 0.279 45.308 45.100 -0.117 0.000 0.769 325 G HN 0.508 nan 8.290 nan 0.000 0.507 326 A N -0.623 122.094 122.820 -0.172 0.000 2.271 326 A HA 0.780 4.350 4.320 -1.251 0.000 0.288 326 A C 0.444 177.822 177.584 -0.345 0.000 1.094 326 A CA -0.335 51.579 52.037 -0.205 0.000 0.828 326 A CB 0.813 19.729 19.000 -0.140 0.000 1.091 326 A HN 0.199 nan 8.150 nan 0.000 0.493 327 K N 1.178 121.412 120.400 -0.276 0.000 2.323 327 K HA 0.529 4.099 4.320 -1.251 0.000 0.259 327 K C -0.936 175.585 176.600 -0.132 0.000 0.947 327 K CA -0.082 56.078 56.287 -0.211 0.000 0.819 327 K CB 1.424 33.835 32.500 -0.148 0.000 1.109 327 K HN 0.722 nan 8.250 nan 0.000 0.429 328 I N -1.679 118.875 120.570 -0.027 0.000 2.892 328 I HA 0.430 3.849 4.170 -1.251 0.000 0.306 328 I C -0.238 175.985 176.117 0.176 0.000 1.078 328 I CA -0.802 60.513 61.300 0.025 0.000 1.032 328 I CB 2.260 40.215 38.000 -0.076 0.000 1.229 328 I HN 0.150 nan 8.210 nan 0.000 0.435 329 S N 3.376 119.156 115.700 0.134 0.000 2.430 329 S HA 0.519 4.238 4.470 -1.251 0.000 0.282 329 S C 0.330 174.951 174.600 0.035 0.000 1.186 329 S CA -0.549 57.702 58.200 0.086 0.000 1.060 329 S CB 0.517 63.742 63.200 0.042 0.000 0.966 329 S HN 0.770 nan 8.310 nan 0.000 0.501 330 A N 5.680 128.479 122.820 -0.035 0.000 2.371 330 A HA 0.540 4.109 4.320 -1.251 0.000 0.257 330 A C -2.329 174.939 177.584 -0.528 0.000 1.089 330 A CA -1.529 50.228 52.037 -0.467 0.000 0.794 330 A CB -0.407 18.328 19.000 -0.441 0.000 1.029 330 A HN 0.463 nan 8.150 nan 0.000 0.488 331 P HA 0.003 nan 4.420 nan 0.000 0.264 331 P C 1.096 178.095 177.300 -0.501 0.000 1.183 331 P CA -0.082 62.666 63.100 -0.586 0.000 0.763 331 P CB 0.594 31.808 31.700 -0.809 0.000 0.807 332 V N 3.140 122.856 119.914 -0.331 0.000 2.453 332 V HA -0.318 3.051 4.120 -1.251 0.000 0.252 332 V C 1.800 177.746 176.094 -0.246 0.000 1.068 332 V CA 2.128 64.285 62.300 -0.238 0.000 1.070 332 V CB -0.699 31.026 31.823 -0.163 0.000 0.664 332 V HN 0.513 nan 8.190 nan 0.000 0.461 333 Q N -0.867 118.723 119.800 -0.350 0.000 2.167 333 Q HA -0.097 3.493 4.340 -1.251 0.000 0.202 333 Q C 1.547 177.464 176.000 -0.139 0.000 0.970 333 Q CA 1.671 57.300 55.803 -0.289 0.000 0.855 333 Q CB -0.192 28.294 28.738 -0.419 0.000 0.911 333 Q HN 0.821 nan 8.270 nan 0.000 0.438 334 Y N -0.002 120.103 120.300 -0.325 0.000 2.468 334 Y HA 0.170 3.970 4.550 -1.251 0.000 0.268 334 Y C 1.728 177.413 175.900 -0.358 0.000 1.177 334 Y CA -0.513 57.358 58.100 -0.383 0.000 1.265 334 Y CB 0.066 38.082 38.460 -0.740 0.000 1.103 334 Y HN 0.108 nan 8.280 nan 0.000 0.522 335 E N 1.317 121.423 120.200 -0.157 0.000 2.070 335 E HA -0.207 3.393 4.350 -1.251 0.000 0.197 335 E C 1.763 178.332 176.600 -0.051 0.000 1.004 335 E CA 1.179 57.505 56.400 -0.122 0.000 0.805 335 E CB 0.126 29.762 29.700 -0.107 0.000 0.744 335 E HN 0.412 nan 8.360 nan 0.000 0.451 336 R N -0.952 119.534 120.500 -0.024 0.000 2.189 336 R HA -0.046 3.544 4.340 -1.251 0.000 0.218 336 R C 2.218 178.524 176.300 0.010 0.000 1.074 336 R CA 0.867 56.961 56.100 -0.009 0.000 0.991 336 R CB -0.151 30.148 30.300 -0.002 0.000 0.883 336 R HN 0.164 nan 8.270 nan 0.000 0.457 337 G N -0.549 108.280 108.800 0.048 0.000 2.510 337 G HA2 -0.152 3.058 3.960 -1.251 0.000 0.212 337 G HA3 -0.152 3.058 3.960 -1.251 0.000 0.212 337 G C 0.610 175.568 174.900 0.098 0.000 1.151 337 G CA -0.233 44.909 45.100 0.070 0.000 0.817 337 G HN 0.236 nan 8.290 nan 0.000 0.534 338 W N 1.100 122.250 121.300 -0.250 0.000 2.800 338 W HA 0.351 4.260 4.660 -1.251 0.000 0.249 338 W C 1.273 177.608 176.519 -0.306 0.000 1.294 338 W CA -0.983 56.162 57.345 -0.333 0.000 1.402 338 W CB -0.185 29.115 29.460 -0.268 0.000 1.126 338 W HN -0.061 nan 8.180 nan 0.000 0.652 339 R N 1.430 121.842 120.500 -0.148 0.000 2.473 339 R HA 0.033 3.622 4.340 -1.251 0.000 0.315 339 R C 0.172 176.304 176.300 -0.280 0.000 0.972 339 R CA -0.162 55.704 56.100 -0.390 0.000 1.047 339 R CB -0.310 29.901 30.300 -0.148 0.000 0.932 339 R HN -0.176 nan 8.270 nan 0.000 0.411 340 F N 0.000 120.034 119.950 0.140 0.000 2.286 340 F HA 0.000 3.776 4.527 -1.251 0.000 0.279 340 F CA 0.000 58.049 58.000 0.081 0.000 1.383 340 F CB 0.000 39.012 39.000 0.020 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574