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 2cex_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADYDLKFGMN AGTSSNEYKA AEMFAKEVKE KSQGKIEISL YPSSQLGDDR DATA SEQUENCE AMLKQLKDGS LDFTFAESAR FQLFYPEAAV FALPYVISNY NVAQKALFDT DATA SEQUENCE EFGKDLIKKM DKDLGVTLLS QAYNGTRQTT SNRAINSIAD MKGLKLRVPN DATA SEQUENCE AATNLAYAKY VGASPTPMAF SEVYLALQTN AVDGQENPLA AVQAQKFYEV DATA SEQUENCE QKFLAMTNHI LNDQLYLVSN ETYKELPEDL QKVVKDAAEN AAKYHTKLFV DATA SEQUENCE DGEKDLVTFF EKQGVKITHP DLVPFKESMK PYYAEFVKQT GQKGESALKQ DATA SEQUENCE IEAIN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.513 177.584 -0.118 0.000 1.274 1 A CA 0.000 51.986 52.037 -0.085 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 2 D N -1.622 118.677 120.400 -0.168 0.000 2.592 2 D HA 0.614 5.251 4.640 -0.005 0.000 0.263 2 D C -1.508 174.598 176.300 -0.322 0.000 1.132 2 D CA -0.370 53.541 54.000 -0.148 0.000 0.996 2 D CB 0.572 41.367 40.800 -0.008 0.000 1.442 2 D HN 0.473 nan 8.370 nan 0.000 0.486 3 Y N -0.274 120.044 120.300 0.030 0.000 2.334 3 Y HA 0.329 4.876 4.550 -0.005 0.000 0.336 3 Y C -0.348 175.588 175.900 0.060 0.000 0.960 3 Y CA -0.857 57.271 58.100 0.046 0.000 1.164 3 Y CB 1.586 40.079 38.460 0.055 0.000 1.155 3 Y HN 0.080 nan 8.280 nan 0.000 0.478 4 D N 5.991 126.496 120.400 0.175 0.000 2.456 4 D HA 0.320 4.957 4.640 -0.005 0.000 0.219 4 D C -0.417 175.998 176.300 0.192 0.000 1.126 4 D CA 0.057 54.151 54.000 0.157 0.000 0.890 4 D CB 1.159 42.023 40.800 0.108 0.000 1.025 4 D HN 0.465 nan 8.370 nan 0.000 0.511 5 L N 1.242 122.605 121.223 0.234 0.000 2.334 5 L HA 0.528 4.865 4.340 -0.005 0.000 0.270 5 L C 0.398 177.467 176.870 0.332 0.000 1.018 5 L CA -0.923 54.089 54.840 0.287 0.000 0.811 5 L CB 1.573 43.871 42.059 0.399 0.000 1.271 5 L HN -0.080 nan 8.230 nan 0.000 0.443 6 K N 1.568 122.181 120.400 0.355 0.000 2.378 6 K HA 0.457 4.774 4.320 -0.005 0.000 0.252 6 K C -1.523 175.352 176.600 0.459 0.000 0.931 6 K CA -0.310 56.217 56.287 0.400 0.000 0.794 6 K CB 2.710 35.355 32.500 0.241 0.000 1.181 6 K HN 0.388 nan 8.250 nan 0.000 0.425 7 F N 1.915 122.074 119.950 0.348 0.000 2.366 7 F HA 0.389 4.913 4.527 -0.004 0.000 0.366 7 F C 0.275 176.189 175.800 0.190 0.000 1.096 7 F CA -0.749 57.392 58.000 0.235 0.000 1.060 7 F CB 0.995 40.058 39.000 0.105 0.000 1.282 7 F HN 0.678 nan 8.300 nan 0.000 0.450 8 G N 7.069 116.165 108.800 0.493 0.000 2.420 8 G HA2 0.540 4.497 3.960 -0.005 0.000 0.284 8 G HA3 0.540 4.497 3.960 -0.005 0.000 0.284 8 G C -0.923 174.174 174.900 0.328 0.000 1.177 8 G CA -0.639 44.670 45.100 0.348 0.000 0.841 8 G HN 0.697 nan 8.290 nan 0.000 0.527 9 M N 0.497 120.257 119.600 0.267 0.000 2.413 9 M HA 0.331 4.808 4.480 -0.005 0.000 0.287 9 M C -0.335 176.088 176.300 0.204 0.000 1.186 9 M CA -0.836 54.628 55.300 0.273 0.000 0.927 9 M CB 1.679 34.482 32.600 0.339 0.000 1.715 9 M HN 0.418 nan 8.290 nan 0.000 0.478 10 N N 0.763 119.567 118.700 0.173 0.000 2.272 10 N HA -0.020 4.717 4.740 -0.005 0.000 0.185 10 N C 0.722 176.287 175.510 0.092 0.000 1.014 10 N CA 1.314 54.430 53.050 0.109 0.000 0.870 10 N CB 0.070 38.603 38.487 0.077 0.000 0.975 10 N HN 0.731 nan 8.380 nan 0.000 0.433 11 A N 0.612 123.504 122.820 0.119 0.000 2.371 11 A HA 0.541 4.858 4.320 -0.005 0.000 0.257 11 A C 0.762 178.378 177.584 0.053 0.000 1.089 11 A CA -0.315 51.767 52.037 0.077 0.000 0.794 11 A CB 0.389 19.434 19.000 0.074 0.000 1.029 11 A HN 0.200 nan 8.150 nan 0.000 0.488 12 G N -0.374 108.413 108.800 -0.022 0.000 2.557 12 G HA2 0.410 4.367 3.960 -0.005 0.000 0.292 12 G HA3 0.410 4.367 3.960 -0.005 0.000 0.292 12 G C 0.803 175.521 174.900 -0.304 0.000 1.237 12 G CA 0.398 45.423 45.100 -0.125 0.000 0.978 12 G HN 0.625 nan 8.290 nan 0.000 0.498 13 T N 0.234 114.458 114.554 -0.550 0.000 2.822 13 T HA -0.119 4.228 4.350 -0.005 0.000 0.270 13 T C 2.329 176.763 174.700 -0.443 0.000 1.064 13 T CA 1.856 63.382 62.100 -0.956 0.000 1.131 13 T CB -0.066 68.394 68.868 -0.679 0.000 0.858 13 T HN 0.301 nan 8.240 nan 0.000 0.483 14 S N 1.071 116.629 115.700 -0.235 0.000 2.556 14 S HA 0.153 4.620 4.470 -0.005 0.000 0.216 14 S C 0.940 175.478 174.600 -0.104 0.000 0.970 14 S CA -0.419 57.700 58.200 -0.134 0.000 0.912 14 S CB 0.094 63.222 63.200 -0.120 0.000 0.790 14 S HN 0.641 nan 8.310 nan 0.000 0.504 15 S N 1.890 117.541 115.700 -0.081 0.000 2.603 15 S HA 0.298 4.765 4.470 -0.005 0.000 0.268 15 S C 0.891 175.430 174.600 -0.102 0.000 1.317 15 S CA -0.724 57.426 58.200 -0.083 0.000 1.012 15 S CB 0.474 63.654 63.200 -0.033 0.000 0.926 15 S HN 0.149 nan 8.310 nan 0.000 0.539 16 N N 1.682 120.235 118.700 -0.246 0.000 2.166 16 N HA -0.114 4.623 4.740 -0.005 0.000 0.186 16 N C 1.466 176.802 175.510 -0.290 0.000 1.019 16 N CA 1.523 54.377 53.050 -0.325 0.000 0.856 16 N CB -0.676 37.394 38.487 -0.696 0.000 0.993 16 N HN 0.754 nan 8.380 nan 0.000 0.426 17 E N 0.104 120.140 120.200 -0.273 0.000 2.065 17 E HA -0.216 4.131 4.350 -0.005 0.000 0.201 17 E C 1.771 178.331 176.600 -0.066 0.000 1.016 17 E CA 1.195 57.356 56.400 -0.398 0.000 0.818 17 E CB -0.449 29.054 29.700 -0.328 0.000 0.749 17 E HN 0.488 nan 8.360 nan 0.000 0.453 18 Y N 1.018 121.263 120.300 -0.092 0.000 2.242 18 Y HA -0.203 4.345 4.550 -0.004 0.000 0.291 18 Y C 2.205 178.092 175.900 -0.021 0.000 1.137 18 Y CA 1.794 59.863 58.100 -0.051 0.000 1.181 18 Y CB 0.102 38.532 38.460 -0.050 0.000 0.989 18 Y HN -0.112 nan 8.280 nan 0.000 0.527 19 K N -0.013 120.450 120.400 0.105 0.000 2.155 19 K HA -0.066 4.251 4.320 -0.005 0.000 0.203 19 K C 2.116 178.835 176.600 0.198 0.000 1.052 19 K CA 1.075 57.431 56.287 0.115 0.000 0.948 19 K CB -0.295 32.268 32.500 0.105 0.000 0.728 19 K HN 0.322 nan 8.250 nan 0.000 0.448 20 A N 0.582 123.503 122.820 0.169 0.000 1.929 20 A HA 0.030 4.347 4.320 -0.005 0.000 0.216 20 A C 2.268 180.050 177.584 0.330 0.000 1.176 20 A CA 1.476 53.732 52.037 0.365 0.000 0.628 20 A CB -0.658 18.522 19.000 0.301 0.000 0.816 20 A HN 0.422 nan 8.150 nan 0.000 0.444 21 A N -0.126 122.768 122.820 0.123 0.000 1.929 21 A HA -0.098 4.219 4.320 -0.005 0.000 0.216 21 A C 1.867 179.413 177.584 -0.063 0.000 1.176 21 A CA 1.375 53.386 52.037 -0.045 0.000 0.628 21 A CB -0.450 18.152 19.000 -0.663 0.000 0.816 21 A HN 0.598 nan 8.150 nan 0.000 0.444 22 E N -0.811 119.268 120.200 -0.202 0.000 2.085 22 E HA -0.235 4.112 4.350 -0.005 0.000 0.194 22 E C 2.034 178.611 176.600 -0.039 0.000 0.994 22 E CA 1.447 57.749 56.400 -0.164 0.000 0.801 22 E CB -0.260 29.346 29.700 -0.156 0.000 0.743 22 E HN 0.704 nan 8.360 nan 0.000 0.453 23 M N 0.201 119.823 119.600 0.037 0.000 2.156 23 M HA -0.140 4.337 4.480 -0.005 0.000 0.264 23 M C 2.167 178.495 176.300 0.046 0.000 1.067 23 M CA 1.137 56.436 55.300 -0.002 0.000 1.131 23 M CB -0.176 32.383 32.600 -0.068 0.000 1.368 23 M HN 0.077 nan 8.290 nan 0.000 0.416 24 F N 1.455 121.416 119.950 0.018 0.000 2.063 24 F HA -0.281 4.242 4.527 -0.006 0.000 0.298 24 F C 2.295 178.076 175.800 -0.031 0.000 1.109 24 F CA 2.235 60.247 58.000 0.020 0.000 1.212 24 F CB -0.893 38.194 39.000 0.144 0.000 0.973 24 F HN 0.226 nan 8.300 nan 0.000 0.480 25 A N -0.249 122.499 122.820 -0.119 0.000 1.902 25 A HA -0.227 4.090 4.320 -0.005 0.000 0.217 25 A C 2.354 179.820 177.584 -0.196 0.000 1.181 25 A CA 1.850 53.755 52.037 -0.221 0.000 0.623 25 A CB -0.842 18.108 19.000 -0.082 0.000 0.818 25 A HN 0.492 nan 8.150 nan 0.000 0.443 26 K N -0.520 119.801 120.400 -0.131 0.000 2.097 26 K HA -0.146 4.171 4.320 -0.005 0.000 0.205 26 K C 2.056 178.585 176.600 -0.118 0.000 1.050 26 K CA 1.473 57.698 56.287 -0.104 0.000 0.938 26 K CB -0.112 32.339 32.500 -0.082 0.000 0.718 26 K HN 0.638 nan 8.250 nan 0.000 0.442 27 E N 0.016 120.131 120.200 -0.142 0.000 2.107 27 E HA -0.116 4.231 4.350 -0.005 0.000 0.191 27 E C 1.755 178.257 176.600 -0.163 0.000 0.982 27 E CA 0.701 57.022 56.400 -0.130 0.000 0.809 27 E CB 0.301 29.940 29.700 -0.101 0.000 0.756 27 E HN 0.089 nan 8.360 nan 0.000 0.459 28 V N 1.259 121.012 119.914 -0.269 0.000 2.453 28 V HA -0.187 3.930 4.120 -0.005 0.000 0.247 28 V C 2.401 178.406 176.094 -0.148 0.000 1.048 28 V CA 1.630 63.769 62.300 -0.268 0.000 1.049 28 V CB -0.353 31.183 31.823 -0.478 0.000 0.672 28 V HN 0.204 nan 8.190 nan 0.000 0.457 29 K N 0.058 120.380 120.400 -0.129 0.000 2.025 29 K HA -0.223 4.094 4.320 -0.005 0.000 0.207 29 K C 2.287 178.856 176.600 -0.051 0.000 1.049 29 K CA 1.829 58.075 56.287 -0.069 0.000 0.933 29 K CB -0.107 32.356 32.500 -0.061 0.000 0.714 29 K HN 0.577 nan 8.250 nan 0.000 0.438 30 E N 0.656 120.819 120.200 -0.062 0.000 2.017 30 E HA -0.201 4.146 4.350 -0.005 0.000 0.193 30 E C 1.555 178.131 176.600 -0.040 0.000 0.997 30 E CA 1.210 57.582 56.400 -0.047 0.000 0.804 30 E CB 0.144 29.812 29.700 -0.053 0.000 0.757 30 E HN 0.108 nan 8.360 nan 0.000 0.448 31 K N 0.479 120.849 120.400 -0.050 0.000 2.366 31 K HA -0.026 4.291 4.320 -0.005 0.000 0.198 31 K C 2.137 178.718 176.600 -0.031 0.000 1.044 31 K CA 1.020 57.283 56.287 -0.039 0.000 0.973 31 K CB 0.093 32.567 32.500 -0.044 0.000 0.767 31 K HN 0.174 nan 8.250 nan 0.000 0.475 32 S N 0.959 116.638 115.700 -0.035 0.000 2.593 32 S HA -0.032 4.435 4.470 -0.005 0.000 0.217 32 S C 0.382 174.984 174.600 0.004 0.000 0.966 32 S CA -0.198 57.993 58.200 -0.015 0.000 0.914 32 S CB -0.089 63.103 63.200 -0.014 0.000 0.776 32 S HN 0.201 nan 8.310 nan 0.000 0.523 33 Q N -0.022 119.775 119.800 -0.005 0.000 2.475 33 Q HA -0.212 4.125 4.340 -0.005 0.000 0.280 33 Q C 0.963 176.968 176.000 0.009 0.000 1.234 33 Q CA 0.780 56.583 55.803 0.001 0.000 0.873 33 Q CB -2.869 25.873 28.738 0.006 0.000 1.256 33 Q HN 1.460 nan 8.270 nan 0.000 0.475 34 G N -0.287 108.517 108.800 0.007 0.000 2.153 34 G HA2 -0.396 3.561 3.960 -0.005 0.000 0.252 34 G HA3 -0.396 3.561 3.960 -0.005 0.000 0.252 34 G C 0.874 175.800 174.900 0.044 0.000 0.994 34 G CA 0.959 46.069 45.100 0.017 0.000 0.698 34 G HN 0.470 nan 8.290 nan 0.000 0.521 35 K N -0.733 119.710 120.400 0.071 0.000 2.103 35 K HA 0.206 4.523 4.320 -0.005 0.000 0.204 35 K C 1.068 177.808 176.600 0.233 0.000 1.052 35 K CA 0.970 57.344 56.287 0.146 0.000 0.945 35 K CB 0.223 32.834 32.500 0.186 0.000 0.722 35 K HN 0.554 nan 8.250 nan 0.000 0.443 36 I N 1.361 122.023 120.570 0.153 0.000 2.433 36 I HA 0.199 4.366 4.170 -0.005 0.000 0.292 36 I C -0.865 175.289 176.117 0.062 0.000 1.001 36 I CA -0.663 60.725 61.300 0.146 0.000 1.119 36 I CB 2.041 40.080 38.000 0.066 0.000 1.289 36 I HN -0.046 nan 8.210 nan 0.000 0.438 37 E N 6.360 126.609 120.200 0.082 0.000 2.222 37 E HA 0.581 4.928 4.350 -0.005 0.000 0.267 37 E C -1.086 175.561 176.600 0.079 0.000 0.884 37 E CA -0.670 55.757 56.400 0.045 0.000 0.764 37 E CB 3.016 32.743 29.700 0.045 0.000 1.169 37 E HN 0.451 nan 8.360 nan 0.000 0.413 38 I N 2.636 123.231 120.570 0.042 0.000 2.330 38 I HA 0.191 4.358 4.170 -0.005 0.000 0.289 38 I C -0.317 175.872 176.117 0.119 0.000 1.001 38 I CA -0.571 60.792 61.300 0.106 0.000 1.193 38 I CB 1.334 39.338 38.000 0.006 0.000 1.345 38 I HN 0.416 nan 8.210 nan 0.000 0.461 39 S N 7.396 123.208 115.700 0.186 0.000 2.525 39 S HA 0.630 5.097 4.470 -0.005 0.000 0.278 39 S C -0.296 174.431 174.600 0.210 0.000 1.234 39 S CA -0.857 57.429 58.200 0.143 0.000 1.058 39 S CB 1.368 64.647 63.200 0.131 0.000 0.983 39 S HN 0.376 nan 8.310 nan 0.000 0.495 40 L N 2.537 123.795 121.223 0.057 0.000 2.307 40 L HA 0.439 4.776 4.340 -0.005 0.000 0.282 40 L C -1.120 175.763 176.870 0.022 0.000 1.051 40 L CA -0.754 54.142 54.840 0.094 0.000 0.804 40 L CB 0.412 42.423 42.059 -0.080 0.000 1.197 40 L HN 0.704 nan 8.230 nan 0.000 0.431 41 Y N 3.060 123.461 120.300 0.168 0.000 2.863 41 Y HA 0.300 4.847 4.550 -0.005 0.000 0.348 41 Y C -2.133 173.859 175.900 0.153 0.000 1.028 41 Y CA -2.207 55.984 58.100 0.152 0.000 1.213 41 Y CB 0.564 39.105 38.460 0.135 0.000 1.120 41 Y HN 0.385 nan 8.280 nan 0.000 0.598 42 P HA 0.106 nan 4.420 nan 0.000 0.277 42 P C 0.053 177.419 177.300 0.110 0.000 1.271 42 P CA -0.122 63.083 63.100 0.175 0.000 0.795 42 P CB 1.196 32.930 31.700 0.057 0.000 1.101 43 S N -1.539 114.204 115.700 0.072 0.000 3.641 43 S HA -0.166 4.301 4.470 -0.005 0.000 0.346 43 S C 0.452 175.092 174.600 0.066 0.000 1.074 43 S CA 1.115 59.342 58.200 0.045 0.000 1.026 43 S CB -2.664 60.540 63.200 0.008 0.000 0.908 43 S HN 0.603 nan 8.310 nan 0.000 0.479 44 S N -0.912 114.845 115.700 0.094 0.000 3.641 44 S HA -0.282 4.185 4.470 -0.005 0.000 0.346 44 S C 1.290 175.944 174.600 0.090 0.000 1.074 44 S CA 1.176 59.428 58.200 0.088 0.000 1.026 44 S CB -1.087 62.148 63.200 0.059 0.000 0.908 44 S HN 0.824 nan 8.310 nan 0.000 0.479 45 Q N -0.249 119.628 119.800 0.127 0.000 2.170 45 Q HA -0.003 4.334 4.340 -0.005 0.000 0.203 45 Q C 1.706 177.770 176.000 0.107 0.000 0.976 45 Q CA 1.155 57.039 55.803 0.136 0.000 0.858 45 Q CB -0.089 28.786 28.738 0.228 0.000 0.907 45 Q HN 0.709 nan 8.270 nan 0.000 0.433 46 L N -0.809 120.467 121.223 0.089 0.000 2.667 46 L HA 0.297 4.634 4.340 -0.005 0.000 0.232 46 L C 0.721 177.604 176.870 0.022 0.000 1.138 46 L CA -0.011 54.844 54.840 0.025 0.000 0.921 46 L CB 0.409 42.446 42.059 -0.036 0.000 1.180 46 L HN 0.260 nan 8.230 nan 0.000 0.487 47 G N 0.600 109.423 108.800 0.038 0.000 2.362 47 G HA2 -0.159 3.798 3.960 -0.005 0.000 0.517 47 G HA3 -0.159 3.798 3.960 -0.005 0.000 0.517 47 G C -1.259 173.663 174.900 0.036 0.000 1.256 47 G CA -0.219 44.898 45.100 0.029 0.000 1.027 47 G HN 0.153 nan 8.290 nan 0.000 0.491 48 D N -0.581 119.834 120.400 0.025 0.000 2.511 48 D HA 0.348 4.985 4.640 -0.005 0.000 0.276 48 D C 1.172 177.487 176.300 0.026 0.000 1.220 48 D CA 0.452 54.467 54.000 0.025 0.000 1.077 48 D CB 0.457 41.263 40.800 0.010 0.000 1.126 48 D HN 0.536 nan 8.370 nan 0.000 0.583 49 D N -0.183 120.229 120.400 0.020 0.000 2.183 49 D HA -0.159 4.478 4.640 -0.005 0.000 0.203 49 D C 1.710 178.009 176.300 -0.002 0.000 0.969 49 D CA 0.602 54.614 54.000 0.019 0.000 0.842 49 D CB -0.101 40.706 40.800 0.012 0.000 0.957 49 D HN 0.320 nan 8.370 nan 0.000 0.484 50 R N 1.041 121.534 120.500 -0.012 0.000 2.073 50 R HA -0.006 4.331 4.340 -0.005 0.000 0.234 50 R C 2.728 179.040 176.300 0.021 0.000 1.134 50 R CA 1.678 57.779 56.100 0.001 0.000 0.952 50 R CB -0.569 29.715 30.300 -0.025 0.000 0.850 50 R HN 0.235 nan 8.270 nan 0.000 0.433 51 A N 1.361 124.188 122.820 0.011 0.000 1.849 51 A HA -0.249 4.068 4.320 -0.005 0.000 0.217 51 A C 2.234 179.823 177.584 0.008 0.000 1.202 51 A CA 1.956 53.999 52.037 0.011 0.000 0.629 51 A CB -0.691 18.314 19.000 0.009 0.000 0.834 51 A HN 0.239 nan 8.150 nan 0.000 0.447 52 M N -1.415 118.191 119.600 0.010 0.000 2.260 52 M HA -0.170 4.307 4.480 -0.005 0.000 0.261 52 M C 2.045 178.340 176.300 -0.008 0.000 1.066 52 M CA 1.193 56.495 55.300 0.002 0.000 1.082 52 M CB -0.375 32.242 32.600 0.028 0.000 1.388 52 M HN 0.435 nan 8.290 nan 0.000 0.419 53 L N 0.436 121.662 121.223 0.004 0.000 2.109 53 L HA -0.117 4.220 4.340 -0.005 0.000 0.207 53 L C 2.232 179.103 176.870 0.002 0.000 1.086 53 L CA 1.724 56.566 54.840 0.003 0.000 0.760 53 L CB -0.434 41.636 42.059 0.018 0.000 0.910 53 L HN 0.080 nan 8.230 nan 0.000 0.437 54 K N -0.642 119.767 120.400 0.016 0.000 2.155 54 K HA -0.101 4.216 4.320 -0.005 0.000 0.203 54 K C 1.987 178.581 176.600 -0.010 0.000 1.052 54 K CA 1.075 57.369 56.287 0.012 0.000 0.948 54 K CB -0.388 32.128 32.500 0.025 0.000 0.728 54 K HN 0.485 nan 8.250 nan 0.000 0.448 55 Q N 0.313 120.102 119.800 -0.019 0.000 2.167 55 Q HA -0.057 4.280 4.340 -0.005 0.000 0.202 55 Q C 1.916 177.885 176.000 -0.052 0.000 0.970 55 Q CA 0.772 56.554 55.803 -0.036 0.000 0.855 55 Q CB -0.068 28.642 28.738 -0.046 0.000 0.911 55 Q HN 0.069 nan 8.270 nan 0.000 0.438 56 L N 0.666 121.853 121.223 -0.061 0.000 2.072 56 L HA -0.143 4.194 4.340 -0.005 0.000 0.205 56 L C 2.218 179.046 176.870 -0.069 0.000 1.079 56 L CA 1.619 56.406 54.840 -0.089 0.000 0.752 56 L CB -0.466 41.529 42.059 -0.107 0.000 0.906 56 L HN 0.063 nan 8.230 nan 0.000 0.436 57 K N 0.176 120.547 120.400 -0.049 0.000 2.026 57 K HA -0.222 4.095 4.320 -0.005 0.000 0.208 57 K C 1.520 178.102 176.600 -0.031 0.000 1.048 57 K CA 1.874 58.138 56.287 -0.038 0.000 0.929 57 K CB -0.201 32.282 32.500 -0.028 0.000 0.713 57 K HN 0.470 nan 8.250 nan 0.000 0.439 58 D N -1.314 119.071 120.400 -0.026 0.000 2.378 58 D HA -0.021 4.616 4.640 -0.005 0.000 0.227 58 D C 1.013 177.298 176.300 -0.025 0.000 1.012 58 D CA 1.030 55.018 54.000 -0.021 0.000 0.905 58 D CB 0.007 40.798 40.800 -0.015 0.000 0.895 58 D HN 0.467 nan 8.370 nan 0.000 0.532 59 G N -0.302 108.475 108.800 -0.038 0.000 2.179 59 G HA2 -0.344 3.613 3.960 -0.005 0.000 0.260 59 G HA3 -0.344 3.613 3.960 -0.005 0.000 0.260 59 G C 1.086 175.960 174.900 -0.042 0.000 0.977 59 G CA 0.815 45.890 45.100 -0.042 0.000 0.641 59 G HN 0.767 nan 8.290 nan 0.000 0.533 60 S N -1.490 114.183 115.700 -0.045 0.000 2.548 60 S HA 0.620 5.087 4.470 -0.005 0.000 0.215 60 S C 0.465 175.025 174.600 -0.067 0.000 0.976 60 S CA 0.798 58.971 58.200 -0.045 0.000 0.908 60 S CB 0.640 63.816 63.200 -0.039 0.000 0.781 60 S HN 1.302 nan 8.310 nan 0.000 0.519 61 L N 1.044 122.220 121.223 -0.079 0.000 2.408 61 L HA 0.574 4.911 4.340 -0.005 0.000 0.268 61 L C -0.334 176.458 176.870 -0.130 0.000 0.986 61 L CA -0.261 54.524 54.840 -0.092 0.000 0.820 61 L CB 1.849 43.852 42.059 -0.092 0.000 1.303 61 L HN -0.122 nan 8.230 nan 0.000 0.411 62 D N 3.241 123.560 120.400 -0.135 0.000 2.197 62 D HA 0.074 4.711 4.640 -0.005 0.000 0.212 62 D C -0.293 175.554 176.300 -0.756 0.000 0.963 62 D CA 1.631 55.406 54.000 -0.375 0.000 0.864 62 D CB 0.276 40.932 40.800 -0.240 0.000 1.009 62 D HN 0.293 nan 8.370 nan 0.000 0.479 63 F N -0.300 119.490 119.950 -0.267 0.000 2.563 63 F HA 0.471 4.995 4.527 -0.007 0.000 0.316 63 F C 0.490 175.930 175.800 -0.599 0.000 1.076 63 F CA -0.622 57.000 58.000 -0.630 0.000 0.921 63 F CB 2.537 40.798 39.000 -1.231 0.000 1.209 63 F HN -0.383 nan 8.300 nan 0.000 0.462 64 T N 0.871 115.169 114.554 -0.426 0.000 2.731 64 T HA 0.587 4.934 4.350 -0.005 0.000 0.300 64 T C -1.864 172.711 174.700 -0.208 0.000 1.283 64 T CA -0.565 61.413 62.100 -0.204 0.000 1.005 64 T CB 0.767 69.628 68.868 -0.012 0.000 1.420 64 T HN 0.191 nan 8.240 nan 0.000 0.503 65 F N 1.739 121.782 119.950 0.155 0.000 2.420 65 F HA 0.779 5.303 4.527 -0.005 0.000 0.342 65 F C 0.702 176.510 175.800 0.013 0.000 1.113 65 F CA -0.778 57.251 58.000 0.049 0.000 1.059 65 F CB 1.384 40.407 39.000 0.037 0.000 1.128 65 F HN 0.651 nan 8.300 nan 0.000 0.475 66 A N 2.947 125.909 122.820 0.236 0.000 2.384 66 A HA 0.788 5.105 4.320 -0.005 0.000 0.312 66 A C -0.867 176.765 177.584 0.081 0.000 1.113 66 A CA -0.808 51.291 52.037 0.103 0.000 0.779 66 A CB 1.037 20.074 19.000 0.063 0.000 1.307 66 A HN 0.722 nan 8.150 nan 0.000 0.436 67 E N 0.307 120.506 120.200 -0.001 0.000 2.214 67 E HA 0.419 4.766 4.350 -0.005 0.000 0.274 67 E C 0.357 176.964 176.600 0.012 0.000 0.977 67 E CA -0.533 55.851 56.400 -0.027 0.000 0.827 67 E CB 1.626 31.289 29.700 -0.062 0.000 1.130 67 E HN 0.504 nan 8.360 nan 0.000 0.394 68 S N 1.374 117.005 115.700 -0.114 0.000 2.383 68 S HA -0.194 4.273 4.470 -0.005 0.000 0.227 68 S C 1.883 176.450 174.600 -0.055 0.000 1.026 68 S CA 1.187 59.233 58.200 -0.257 0.000 0.981 68 S CB -0.188 62.290 63.200 -1.203 0.000 0.818 68 S HN 0.657 nan 8.310 nan 0.000 0.472 69 A N 1.544 124.353 122.820 -0.019 0.000 1.978 69 A HA -0.110 4.207 4.320 -0.005 0.000 0.220 69 A C 2.034 179.708 177.584 0.149 0.000 1.170 69 A CA 1.660 53.801 52.037 0.173 0.000 0.636 69 A CB -0.474 18.617 19.000 0.150 0.000 0.810 69 A HN 0.334 nan 8.150 nan 0.000 0.448 70 R N -1.205 119.320 120.500 0.043 0.000 2.237 70 R HA 0.000 4.337 4.340 -0.005 0.000 0.219 70 R C 0.759 177.014 176.300 -0.076 0.000 1.080 70 R CA 0.831 56.894 56.100 -0.063 0.000 0.995 70 R CB -0.731 29.470 30.300 -0.165 0.000 0.875 70 R HN 0.509 nan 8.270 nan 0.000 0.462 71 F N 1.110 121.158 119.950 0.163 0.000 2.816 71 F HA -0.029 4.495 4.527 -0.004 0.000 0.302 71 F C 1.898 177.872 175.800 0.291 0.000 1.178 71 F CA 0.526 58.713 58.000 0.312 0.000 1.421 71 F CB -0.178 39.015 39.000 0.321 0.000 1.114 71 F HN 0.239 nan 8.300 nan 0.000 0.573 72 Q N -0.031 119.952 119.800 0.305 0.000 2.364 72 Q HA -0.135 4.202 4.340 -0.005 0.000 0.207 72 Q C 1.749 177.773 176.000 0.041 0.000 0.970 72 Q CA 1.224 57.162 55.803 0.225 0.000 0.888 72 Q CB -0.529 28.331 28.738 0.203 0.000 0.951 72 Q HN 0.480 nan 8.270 nan 0.000 0.469 73 L N -0.339 120.797 121.223 -0.144 0.000 2.079 73 L HA -0.136 4.201 4.340 -0.005 0.000 0.210 73 L C 1.782 178.324 176.870 -0.546 0.000 1.081 73 L CA 1.346 55.927 54.840 -0.431 0.000 0.752 73 L CB -0.287 41.316 42.059 -0.760 0.000 0.896 73 L HN 0.206 nan 8.230 nan 0.000 0.433 74 F N -2.032 117.774 119.950 -0.241 0.000 2.274 74 F HA 0.021 4.546 4.527 -0.004 0.000 0.288 74 F C 0.316 175.744 175.800 -0.620 0.000 1.069 74 F CA -0.090 57.554 58.000 -0.592 0.000 1.343 74 F CB -0.131 38.231 39.000 -1.064 0.000 1.089 74 F HN -0.147 nan 8.300 nan 0.000 0.517 75 Y N -0.178 120.337 120.300 0.358 0.000 2.686 75 Y HA 0.404 4.951 4.550 -0.005 0.000 0.331 75 Y C -2.126 173.922 175.900 0.246 0.000 0.996 75 Y CA -3.669 54.594 58.100 0.271 0.000 1.293 75 Y CB 0.068 38.699 38.460 0.285 0.000 1.092 75 Y HN -0.139 nan 8.280 nan 0.000 0.524 76 P HA -0.238 nan 4.420 nan 0.000 0.218 76 P C 1.446 178.903 177.300 0.261 0.000 1.146 76 P CA 1.712 64.926 63.100 0.189 0.000 0.813 76 P CB 0.391 32.145 31.700 0.090 0.000 0.778 77 E N 0.049 120.404 120.200 0.259 0.000 2.333 77 E HA -0.133 4.214 4.350 -0.005 0.000 0.198 77 E C 1.551 178.397 176.600 0.410 0.000 1.007 77 E CA 1.377 57.953 56.400 0.293 0.000 0.845 77 E CB -0.981 28.786 29.700 0.112 0.000 0.766 77 E HN 0.185 nan 8.360 nan 0.000 0.507 78 A N 1.254 124.392 122.820 0.531 0.000 2.206 78 A HA 0.344 4.661 4.320 -0.005 0.000 0.211 78 A C 2.323 180.241 177.584 0.558 0.000 1.158 78 A CA 0.828 53.280 52.037 0.693 0.000 0.761 78 A CB -0.380 19.035 19.000 0.691 0.000 0.801 78 A HN 0.360 nan 8.150 nan 0.000 0.473 79 A N -0.484 122.580 122.820 0.406 0.000 2.084 79 A HA -0.071 4.246 4.320 -0.005 0.000 0.221 79 A C 2.084 179.727 177.584 0.099 0.000 1.161 79 A CA 1.518 53.723 52.037 0.281 0.000 0.653 79 A CB -0.825 18.369 19.000 0.323 0.000 0.802 79 A HN 0.615 nan 8.150 nan 0.000 0.457 80 V N -1.312 118.586 119.914 -0.026 0.000 2.568 80 V HA -0.233 3.884 4.120 -0.005 0.000 0.253 80 V C 2.021 177.983 176.094 -0.221 0.000 1.072 80 V CA 1.997 64.069 62.300 -0.379 0.000 1.084 80 V CB -0.752 30.805 31.823 -0.443 0.000 0.676 80 V HN 0.621 nan 8.190 nan 0.000 0.469 81 F N 0.038 119.996 119.950 0.014 0.000 2.502 81 F HA 0.119 4.642 4.527 -0.005 0.000 0.298 81 F C 1.995 177.807 175.800 0.020 0.000 1.111 81 F CA 1.094 59.119 58.000 0.042 0.000 1.445 81 F CB -0.226 38.832 39.000 0.097 0.000 1.081 81 F HN 0.252 nan 8.300 nan 0.000 0.558 82 A N -0.682 122.250 122.820 0.185 0.000 2.469 82 A HA 0.343 4.660 4.320 -0.005 0.000 0.245 82 A C 0.558 178.214 177.584 0.121 0.000 1.221 82 A CA -0.302 51.817 52.037 0.137 0.000 0.946 82 A CB -0.311 18.778 19.000 0.149 0.000 1.049 82 A HN 0.106 nan 8.150 nan 0.000 0.529 83 L N 1.579 122.841 121.223 0.066 0.000 2.453 83 L HA 0.210 4.547 4.340 -0.005 0.000 0.272 83 L C -2.361 174.651 176.870 0.236 0.000 1.182 83 L CA -1.663 53.279 54.840 0.169 0.000 0.858 83 L CB 0.252 42.312 42.059 0.001 0.000 1.120 83 L HN 0.037 nan 8.230 nan 0.000 0.474 84 P HA -0.002 nan 4.420 nan 0.000 0.263 84 P C -0.696 176.824 177.300 0.366 0.000 1.195 84 P CA 0.308 63.540 63.100 0.221 0.000 0.762 84 P CB 0.149 32.050 31.700 0.336 0.000 0.799 85 Y N 0.110 120.562 120.300 0.254 0.000 4.936 85 Y HA -0.266 4.281 4.550 -0.005 0.000 0.260 85 Y C 1.634 177.631 175.900 0.161 0.000 0.928 85 Y CA 0.538 58.774 58.100 0.227 0.000 1.869 85 Y CB -2.557 36.079 38.460 0.293 0.000 1.344 85 Y HN 0.134 nan 8.280 nan 0.000 0.521 86 V N 0.134 120.157 119.914 0.182 0.000 2.346 86 V HA -0.103 4.014 4.120 -0.005 0.000 0.244 86 V C 1.317 177.393 176.094 -0.029 0.000 1.037 86 V CA 1.378 63.665 62.300 -0.022 0.000 1.029 86 V CB -0.104 31.578 31.823 -0.234 0.000 0.663 86 V HN 0.166 nan 8.190 nan 0.000 0.454 87 I N 1.547 122.113 120.570 -0.006 0.000 2.243 87 I HA 0.135 4.302 4.170 -0.005 0.000 0.297 87 I C 1.533 177.683 176.117 0.055 0.000 1.161 87 I CA 0.443 61.755 61.300 0.019 0.000 1.298 87 I CB -0.055 37.982 38.000 0.062 0.000 1.475 87 I HN 0.208 nan 8.210 nan 0.000 0.561 88 S N 5.317 121.055 115.700 0.064 0.000 2.382 88 S HA -0.117 4.350 4.470 -0.005 0.000 0.228 88 S C 0.669 175.314 174.600 0.075 0.000 1.027 88 S CA 1.080 59.336 58.200 0.093 0.000 0.991 88 S CB -0.290 62.962 63.200 0.086 0.000 0.823 88 S HN 0.872 nan 8.310 nan 0.000 0.469 89 N N -1.902 116.835 118.700 0.061 0.000 3.116 89 N HA 0.219 4.956 4.740 -0.005 0.000 0.244 89 N C -0.075 175.479 175.510 0.073 0.000 1.485 89 N CA -0.846 52.239 53.050 0.059 0.000 0.884 89 N CB -0.019 38.486 38.487 0.030 0.000 1.415 89 N HN -0.146 nan 8.380 nan 0.000 0.524 90 Y N 0.819 121.064 120.300 -0.092 0.000 2.151 90 Y HA -0.226 4.320 4.550 -0.005 0.000 0.284 90 Y C 2.012 177.903 175.900 -0.015 0.000 1.166 90 Y CA 2.557 60.607 58.100 -0.084 0.000 1.163 90 Y CB -0.688 37.571 38.460 -0.334 0.000 0.974 90 Y HN 0.823 nan 8.280 nan 0.000 0.511 91 N N -0.330 118.280 118.700 -0.150 0.000 2.061 91 N HA -0.204 4.533 4.740 -0.005 0.000 0.193 91 N C 1.758 177.189 175.510 -0.131 0.000 1.030 91 N CA 2.184 55.130 53.050 -0.173 0.000 0.856 91 N CB -0.496 37.948 38.487 -0.071 0.000 1.023 91 N HN 0.226 nan 8.380 nan 0.000 0.424 92 V N 0.727 120.602 119.914 -0.064 0.000 2.252 92 V HA -0.280 3.837 4.120 -0.005 0.000 0.249 92 V C 2.439 178.517 176.094 -0.027 0.000 1.056 92 V CA 2.053 64.332 62.300 -0.035 0.000 1.022 92 V CB -1.402 30.416 31.823 -0.009 0.000 0.641 92 V HN 0.514 nan 8.190 nan 0.000 0.445 93 A N -0.632 122.186 122.820 -0.004 0.000 1.917 93 A HA -0.324 3.993 4.320 -0.005 0.000 0.219 93 A C 2.199 179.810 177.584 0.045 0.000 1.182 93 A CA 2.230 54.327 52.037 0.100 0.000 0.633 93 A CB -0.565 18.548 19.000 0.189 0.000 0.819 93 A HN 0.676 nan 8.150 nan 0.000 0.448 94 Q N -0.506 119.189 119.800 -0.174 0.000 2.084 94 Q HA -0.185 4.152 4.340 -0.005 0.000 0.202 94 Q C 2.033 178.088 176.000 0.093 0.000 0.978 94 Q CA 1.727 57.488 55.803 -0.070 0.000 0.844 94 Q CB -0.222 28.365 28.738 -0.252 0.000 0.898 94 Q HN 0.665 nan 8.270 nan 0.000 0.426 95 K N 0.220 120.634 120.400 0.022 0.000 2.186 95 K HA 0.045 4.362 4.320 -0.005 0.000 0.202 95 K C 2.162 178.785 176.600 0.038 0.000 1.052 95 K CA 0.675 56.988 56.287 0.043 0.000 0.965 95 K CB -0.043 32.461 32.500 0.006 0.000 0.746 95 K HN 0.098 nan 8.250 nan 0.000 0.457 96 A N 1.777 124.611 122.820 0.024 0.000 1.892 96 A HA -0.205 4.112 4.320 -0.005 0.000 0.218 96 A C 2.117 179.725 177.584 0.041 0.000 1.188 96 A CA 1.474 53.516 52.037 0.008 0.000 0.631 96 A CB -0.553 18.384 19.000 -0.105 0.000 0.822 96 A HN 0.224 nan 8.150 nan 0.000 0.447 97 L N -2.383 118.869 121.223 0.049 0.000 2.044 97 L HA 0.088 4.425 4.340 -0.005 0.000 0.205 97 L C 2.023 178.637 176.870 -0.426 0.000 1.075 97 L CA 1.915 56.611 54.840 -0.239 0.000 0.747 97 L CB -0.511 41.241 42.059 -0.511 0.000 0.903 97 L HN 0.333 nan 8.230 nan 0.000 0.435 98 F N -0.960 118.982 119.950 -0.013 0.000 2.505 98 F HA 0.124 4.649 4.527 -0.004 0.000 0.289 98 F C 1.463 177.244 175.800 -0.032 0.000 1.101 98 F CA 0.312 58.290 58.000 -0.036 0.000 1.446 98 F CB -0.195 38.784 39.000 -0.035 0.000 1.123 98 F HN 0.069 nan 8.300 nan 0.000 0.564 99 D N -0.580 119.897 120.400 0.129 0.000 2.424 99 D HA 0.102 4.739 4.640 -0.005 0.000 0.220 99 D C 0.402 176.727 176.300 0.041 0.000 1.150 99 D CA 0.405 54.452 54.000 0.077 0.000 0.831 99 D CB 0.056 40.893 40.800 0.061 0.000 0.981 99 D HN 0.145 nan 8.370 nan 0.000 0.500 100 T N -2.616 111.955 114.554 0.029 0.000 2.912 100 T HA 0.308 4.655 4.350 -0.005 0.000 0.288 100 T C 1.104 175.818 174.700 0.022 0.000 1.030 100 T CA -0.678 61.445 62.100 0.038 0.000 1.020 100 T CB 2.579 71.499 68.868 0.087 0.000 1.056 100 T HN -0.357 nan 8.240 nan 0.000 0.480 101 E N 0.778 121.004 120.200 0.043 0.000 2.110 101 E HA -0.052 4.295 4.350 -0.005 0.000 0.193 101 E C 1.419 178.044 176.600 0.041 0.000 0.988 101 E CA 0.914 57.332 56.400 0.031 0.000 0.804 101 E CB -0.442 29.280 29.700 0.037 0.000 0.745 101 E HN 0.794 nan 8.360 nan 0.000 0.458 102 F N 1.128 121.052 119.950 -0.043 0.000 2.134 102 F HA -0.049 4.476 4.527 -0.004 0.000 0.299 102 F C 2.060 177.832 175.800 -0.047 0.000 1.097 102 F CA 1.924 59.898 58.000 -0.044 0.000 1.264 102 F CB -0.597 38.378 39.000 -0.040 0.000 1.001 102 F HN -0.022 nan 8.300 nan 0.000 0.479 103 G N 0.217 108.669 108.800 -0.581 0.000 2.395 103 G HA2 -0.160 3.797 3.960 -0.005 0.000 0.214 103 G HA3 -0.160 3.797 3.960 -0.005 0.000 0.214 103 G C 1.702 176.348 174.900 -0.423 0.000 1.177 103 G CA 0.467 45.175 45.100 -0.653 0.000 0.794 103 G HN 0.342 nan 8.290 nan 0.000 0.532 104 K N 0.228 120.484 120.400 -0.241 0.000 2.074 104 K HA -0.158 4.159 4.320 -0.005 0.000 0.209 104 K C 2.110 178.600 176.600 -0.183 0.000 1.048 104 K CA 1.645 57.840 56.287 -0.153 0.000 0.926 104 K CB -0.159 32.301 32.500 -0.067 0.000 0.713 104 K HN 0.356 nan 8.250 nan 0.000 0.444 105 D N 0.384 120.666 120.400 -0.197 0.000 2.183 105 D HA -0.130 4.507 4.640 -0.005 0.000 0.203 105 D C 1.757 177.883 176.300 -0.291 0.000 0.969 105 D CA 0.401 54.288 54.000 -0.187 0.000 0.842 105 D CB 0.141 40.873 40.800 -0.113 0.000 0.957 105 D HN 0.031 nan 8.370 nan 0.000 0.484 106 L N 0.064 121.043 121.223 -0.406 0.000 2.156 106 L HA 0.114 4.451 4.340 -0.005 0.000 0.208 106 L C 1.884 178.472 176.870 -0.469 0.000 1.095 106 L CA 1.219 55.761 54.840 -0.497 0.000 0.770 106 L CB -0.254 41.463 42.059 -0.569 0.000 0.914 106 L HN 0.137 nan 8.230 nan 0.000 0.439 107 I N -0.501 119.831 120.570 -0.396 0.000 2.315 107 I HA -0.258 3.909 4.170 -0.005 0.000 0.248 107 I C 2.380 178.360 176.117 -0.230 0.000 1.117 107 I CA 1.100 62.213 61.300 -0.313 0.000 1.404 107 I CB -0.268 37.592 38.000 -0.234 0.000 1.071 107 I HN 0.195 nan 8.210 nan 0.000 0.419 108 K N 1.291 121.567 120.400 -0.206 0.000 2.148 108 K HA -0.136 4.181 4.320 -0.005 0.000 0.204 108 K C 1.953 178.456 176.600 -0.163 0.000 1.050 108 K CA 1.394 57.591 56.287 -0.151 0.000 0.942 108 K CB 0.072 32.498 32.500 -0.124 0.000 0.724 108 K HN 0.156 nan 8.250 nan 0.000 0.446 109 K N -0.458 119.798 120.400 -0.241 0.000 2.044 109 K HA 0.029 4.346 4.320 -0.005 0.000 0.204 109 K C 2.052 178.559 176.600 -0.156 0.000 1.049 109 K CA 1.440 57.582 56.287 -0.241 0.000 0.945 109 K CB -0.089 32.089 32.500 -0.538 0.000 0.724 109 K HN 0.050 nan 8.250 nan 0.000 0.440 110 M N 1.103 120.568 119.600 -0.225 0.000 2.116 110 M HA -0.286 4.191 4.480 -0.005 0.000 0.255 110 M C 1.835 178.066 176.300 -0.115 0.000 1.075 110 M CA 1.812 57.002 55.300 -0.182 0.000 1.087 110 M CB -0.371 32.041 32.600 -0.313 0.000 1.340 110 M HN 0.182 nan 8.290 nan 0.000 0.402 111 D N 0.054 120.384 120.400 -0.116 0.000 2.084 111 D HA -0.118 4.519 4.640 -0.005 0.000 0.199 111 D C 1.827 178.095 176.300 -0.055 0.000 0.981 111 D CA 1.411 55.365 54.000 -0.077 0.000 0.841 111 D CB 0.134 40.893 40.800 -0.069 0.000 0.997 111 D HN -0.064 nan 8.370 nan 0.000 0.454 112 K N 0.392 120.760 120.400 -0.054 0.000 2.057 112 K HA -0.033 4.284 4.320 -0.005 0.000 0.207 112 K C 1.595 178.184 176.600 -0.019 0.000 1.049 112 K CA 1.336 57.603 56.287 -0.033 0.000 0.931 112 K CB -0.316 32.164 32.500 -0.033 0.000 0.714 112 K HN 0.267 nan 8.250 nan 0.000 0.440 113 D N -0.896 119.494 120.400 -0.015 0.000 2.262 113 D HA 0.074 4.711 4.640 -0.005 0.000 0.212 113 D C 1.282 177.565 176.300 -0.029 0.000 0.964 113 D CA 0.710 54.718 54.000 0.013 0.000 0.875 113 D CB 0.330 41.192 40.800 0.102 0.000 0.996 113 D HN 0.081 nan 8.370 nan 0.000 0.497 114 L N -0.780 120.407 121.223 -0.059 0.000 2.766 114 L HA 0.336 4.673 4.340 -0.005 0.000 0.242 114 L C 0.988 177.820 176.870 -0.064 0.000 1.136 114 L CA 0.096 54.877 54.840 -0.098 0.000 0.933 114 L CB 0.648 42.606 42.059 -0.168 0.000 1.241 114 L HN 0.067 nan 8.230 nan 0.000 0.522 115 G N 1.842 110.612 108.800 -0.050 0.000 2.176 115 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.252 115 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.252 115 G C 0.039 174.906 174.900 -0.055 0.000 1.024 115 G CA 0.416 45.490 45.100 -0.044 0.000 0.755 115 G HN 0.337 nan 8.290 nan 0.000 0.507 116 V N -3.164 116.712 119.914 -0.062 0.000 2.789 116 V HA 0.921 5.038 4.120 -0.005 0.000 0.311 116 V C -0.053 175.984 176.094 -0.094 0.000 1.073 116 V CA -0.257 61.996 62.300 -0.078 0.000 0.921 116 V CB 2.248 34.041 31.823 -0.050 0.000 1.009 116 V HN 0.401 nan 8.190 nan 0.000 0.426 117 T N 6.479 120.952 114.554 -0.134 0.000 2.795 117 T HA 0.585 4.932 4.350 -0.005 0.000 0.282 117 T C -0.511 174.095 174.700 -0.157 0.000 0.980 117 T CA -0.170 61.832 62.100 -0.165 0.000 1.012 117 T CB 1.138 69.847 68.868 -0.265 0.000 0.936 117 T HN 0.895 nan 8.240 nan 0.000 0.457 118 L N 4.947 126.112 121.223 -0.097 0.000 2.290 118 L HA 0.420 4.757 4.340 -0.005 0.000 0.284 118 L C 0.270 177.139 176.870 -0.003 0.000 1.078 118 L CA 0.047 54.874 54.840 -0.021 0.000 0.815 118 L CB 0.072 42.131 42.059 -0.001 0.000 1.162 118 L HN 0.719 nan 8.230 nan 0.000 0.435 119 L N 2.993 124.234 121.223 0.031 0.000 2.362 119 L HA 0.323 4.660 4.340 -0.005 0.000 0.204 119 L C 0.446 177.348 176.870 0.053 0.000 1.060 119 L CA 0.508 55.352 54.840 0.008 0.000 0.827 119 L CB -0.039 42.023 42.059 0.005 0.000 1.027 119 L HN 0.815 nan 8.230 nan 0.000 0.474 120 S N -1.649 114.136 115.700 0.140 0.000 2.588 120 S HA 0.417 4.884 4.470 -0.005 0.000 0.269 120 S C -1.177 173.616 174.600 0.322 0.000 1.157 120 S CA -0.825 57.456 58.200 0.136 0.000 0.824 120 S CB 2.500 65.658 63.200 -0.069 0.000 1.126 120 S HN 0.111 nan 8.310 nan 0.000 0.464 121 Q N 0.263 120.260 119.800 0.328 0.000 2.377 121 Q HA 0.758 5.095 4.340 -0.005 0.000 0.271 121 Q C -1.445 174.731 176.000 0.293 0.000 1.077 121 Q CA -1.048 54.966 55.803 0.352 0.000 0.820 121 Q CB 2.070 31.064 28.738 0.427 0.000 1.347 121 Q HN 1.124 nan 8.270 nan 0.000 0.444 122 A N 2.517 125.436 122.820 0.164 0.000 2.413 122 A HA 0.452 4.769 4.320 -0.005 0.000 0.307 122 A C -1.876 175.545 177.584 -0.272 0.000 1.087 122 A CA -0.567 51.397 52.037 -0.121 0.000 0.750 122 A CB 0.939 19.566 19.000 -0.622 0.000 1.296 122 A HN 0.763 nan 8.150 nan 0.000 0.423 123 Y N 1.949 121.743 120.300 -0.843 0.000 2.442 123 Y HA 0.216 4.762 4.550 -0.005 0.000 0.330 123 Y C 0.737 176.120 175.900 -0.861 0.000 1.129 123 Y CA 0.186 57.697 58.100 -0.982 0.000 1.365 123 Y CB 0.571 38.271 38.460 -1.267 0.000 1.233 123 Y HN 0.696 nan 8.280 nan 0.000 0.529 124 N N 4.004 121.892 118.700 -1.353 0.000 2.497 124 N HA 0.266 5.003 4.740 -0.005 0.000 0.284 124 N C -0.538 174.029 175.510 -1.571 0.000 1.459 124 N CA 0.669 52.608 53.050 -1.852 0.000 0.899 124 N CB 0.133 38.031 38.487 -0.981 0.000 1.316 124 N HN 1.044 nan 8.380 nan 0.000 0.500 125 G N 0.469 108.242 108.800 -1.711 0.000 2.692 125 G HA2 -0.188 3.769 3.960 -0.005 0.000 0.686 125 G HA3 -0.188 3.769 3.960 -0.005 0.000 0.686 125 G C -0.914 173.767 174.900 -0.366 0.000 1.243 125 G CA -0.765 43.897 45.100 -0.729 0.000 0.782 125 G HN 0.120 nan 8.290 nan 0.000 0.625 126 T N 1.979 116.501 114.554 -0.054 0.000 2.829 126 T HA 0.633 4.980 4.350 -0.005 0.000 0.280 126 T C 0.601 175.255 174.700 -0.076 0.000 0.999 126 T CA -0.761 61.327 62.100 -0.021 0.000 0.983 126 T CB 1.295 70.217 68.868 0.089 0.000 0.968 126 T HN 0.706 nan 8.240 nan 0.000 0.446 127 R N 2.497 122.866 120.500 -0.218 0.000 2.491 127 R HA 0.393 4.730 4.340 -0.005 0.000 0.283 127 R C 0.186 176.311 176.300 -0.291 0.000 1.072 127 R CA -0.579 55.369 56.100 -0.253 0.000 1.048 127 R CB 0.425 30.516 30.300 -0.349 0.000 0.983 127 R HN 0.474 nan 8.270 nan 0.000 0.450 128 Q N 0.729 120.545 119.800 0.027 0.000 2.587 128 Q HA 0.441 4.778 4.340 -0.005 0.000 0.293 128 Q C -0.733 175.419 176.000 0.254 0.000 1.083 128 Q CA -0.701 55.194 55.803 0.154 0.000 0.792 128 Q CB 2.457 31.270 28.738 0.125 0.000 1.484 128 Q HN 0.512 nan 8.270 nan 0.000 0.446 129 T N 1.256 115.944 114.554 0.224 0.000 2.812 129 T HA 0.553 4.900 4.350 -0.005 0.000 0.282 129 T C -0.283 174.496 174.700 0.132 0.000 0.990 129 T CA -0.663 61.557 62.100 0.200 0.000 0.960 129 T CB 1.217 70.234 68.868 0.248 0.000 0.948 129 T HN 0.640 nan 8.240 nan 0.000 0.438 130 T N 0.020 114.629 114.554 0.091 0.000 2.925 130 T HA 0.857 5.204 4.350 -0.005 0.000 0.285 130 T C -0.130 174.598 174.700 0.047 0.000 1.021 130 T CA -0.813 61.320 62.100 0.055 0.000 1.042 130 T CB 1.433 70.299 68.868 -0.003 0.000 1.037 130 T HN 0.703 nan 8.240 nan 0.000 0.481 131 S N 0.616 116.369 115.700 0.087 0.000 2.596 131 S HA 0.422 4.889 4.470 -0.005 0.000 0.270 131 S C 0.060 174.769 174.600 0.182 0.000 1.155 131 S CA -0.871 57.374 58.200 0.075 0.000 0.827 131 S CB 1.243 64.464 63.200 0.036 0.000 1.130 131 S HN 0.825 nan 8.310 nan 0.000 0.467 132 N N 0.163 118.922 118.700 0.098 0.000 2.336 132 N HA 0.103 4.840 4.740 -0.005 0.000 0.189 132 N C 0.229 175.778 175.510 0.064 0.000 1.113 132 N CA -0.332 52.816 53.050 0.163 0.000 0.858 132 N CB -0.252 38.261 38.487 0.044 0.000 0.970 132 N HN 0.829 nan 8.380 nan 0.000 0.471 133 R N -1.795 118.555 120.500 -0.250 0.000 2.799 133 R HA 0.778 5.115 4.340 -0.005 0.000 0.270 133 R C -1.202 174.500 176.300 -0.997 0.000 1.010 133 R CA -1.010 54.620 56.100 -0.784 0.000 0.916 133 R CB 0.853 30.924 30.300 -0.382 0.000 1.228 133 R HN -0.085 nan 8.270 nan 0.000 0.469 134 A N 1.863 123.977 122.820 -1.176 0.000 2.440 134 A HA 0.357 4.674 4.320 -0.005 0.000 0.251 134 A C 0.028 177.489 177.584 -0.205 0.000 1.089 134 A CA -0.471 51.238 52.037 -0.546 0.000 0.779 134 A CB -0.129 18.693 19.000 -0.297 0.000 1.022 134 A HN 0.617 nan 8.150 nan 0.000 0.492 135 I N 3.018 123.558 120.570 -0.048 0.000 2.313 135 I HA 0.120 4.287 4.170 -0.005 0.000 0.286 135 I C 0.443 176.607 176.117 0.078 0.000 1.091 135 I CA -0.020 61.303 61.300 0.039 0.000 1.216 135 I CB 0.385 38.451 38.000 0.110 0.000 1.434 135 I HN 0.801 nan 8.210 nan 0.000 0.487 136 N N 2.488 121.223 118.700 0.059 0.000 2.416 136 N HA -0.017 4.720 4.740 -0.005 0.000 0.177 136 N C 0.308 175.889 175.510 0.118 0.000 1.036 136 N CA 0.198 53.297 53.050 0.080 0.000 0.901 136 N CB 0.305 38.822 38.487 0.050 0.000 0.976 136 N HN 0.654 nan 8.380 nan 0.000 0.444 137 S N -1.535 114.250 115.700 0.140 0.000 2.661 137 S HA 0.227 4.694 4.470 -0.005 0.000 0.268 137 S C 0.169 174.861 174.600 0.155 0.000 1.162 137 S CA -0.907 57.406 58.200 0.189 0.000 0.817 137 S CB 0.342 63.603 63.200 0.101 0.000 1.141 137 S HN 0.019 nan 8.310 nan 0.000 0.477 138 I N 1.016 121.608 120.570 0.037 0.000 2.830 138 I HA 0.057 4.224 4.170 -0.005 0.000 0.263 138 I C 2.335 178.318 176.117 -0.223 0.000 1.230 138 I CA 1.244 62.330 61.300 -0.357 0.000 1.480 138 I CB -0.563 37.006 38.000 -0.719 0.000 1.095 138 I HN 0.839 nan 8.210 nan 0.000 0.455 139 A N 0.172 122.927 122.820 -0.110 0.000 2.019 139 A HA -0.220 4.097 4.320 -0.005 0.000 0.219 139 A C 1.861 179.397 177.584 -0.081 0.000 1.164 139 A CA 1.807 53.790 52.037 -0.089 0.000 0.644 139 A CB -0.467 18.500 19.000 -0.055 0.000 0.805 139 A HN 0.436 nan 8.150 nan 0.000 0.449 140 D N -0.471 119.895 120.400 -0.057 0.000 2.224 140 D HA -0.085 4.552 4.640 -0.005 0.000 0.205 140 D C 1.759 178.019 176.300 -0.067 0.000 0.965 140 D CA 0.807 54.776 54.000 -0.052 0.000 0.852 140 D CB -0.195 40.592 40.800 -0.021 0.000 0.947 140 D HN 0.294 nan 8.370 nan 0.000 0.494 141 M N 0.708 120.255 119.600 -0.088 0.000 2.279 141 M HA -0.047 4.430 4.480 -0.005 0.000 0.264 141 M C 0.819 177.039 176.300 -0.132 0.000 1.062 141 M CA 0.686 55.914 55.300 -0.119 0.000 1.099 141 M CB -0.709 31.768 32.600 -0.205 0.000 1.394 141 M HN -0.148 nan 8.290 nan 0.000 0.426 142 K N 0.540 120.864 120.400 -0.126 0.000 2.489 142 K HA 0.134 4.451 4.320 -0.005 0.000 0.278 142 K C 1.192 177.735 176.600 -0.095 0.000 1.000 142 K CA 0.751 56.971 56.287 -0.112 0.000 1.012 142 K CB 0.032 32.473 32.500 -0.098 0.000 0.903 142 K HN 0.515 nan 8.250 nan 0.000 0.485 143 G N 2.214 110.959 108.800 -0.092 0.000 2.228 143 G HA2 -0.299 3.658 3.960 -0.005 0.000 0.270 143 G HA3 -0.299 3.658 3.960 -0.005 0.000 0.270 143 G C 0.038 174.889 174.900 -0.081 0.000 0.976 143 G CA 0.291 45.343 45.100 -0.081 0.000 0.636 143 G HN 0.499 nan 8.290 nan 0.000 0.542 144 L N 1.441 122.611 121.223 -0.089 0.000 2.456 144 L HA 0.426 4.763 4.340 -0.005 0.000 0.277 144 L C 0.778 177.599 176.870 -0.083 0.000 1.124 144 L CA 0.109 54.900 54.840 -0.082 0.000 0.880 144 L CB 0.303 42.314 42.059 -0.080 0.000 1.192 144 L HN 0.160 nan 8.230 nan 0.000 0.463 145 K N 5.505 125.862 120.400 -0.071 0.000 2.278 145 K HA 0.195 4.512 4.320 -0.005 0.000 0.289 145 K C -0.864 175.698 176.600 -0.064 0.000 1.080 145 K CA -0.237 56.010 56.287 -0.067 0.000 0.934 145 K CB 0.278 32.742 32.500 -0.059 0.000 1.093 145 K HN 0.368 nan 8.250 nan 0.000 0.459 146 L N 4.281 125.465 121.223 -0.065 0.000 2.276 146 L HA 0.261 4.598 4.340 -0.005 0.000 0.286 146 L C -0.419 176.435 176.870 -0.027 0.000 1.024 146 L CA -0.668 54.143 54.840 -0.049 0.000 0.826 146 L CB 0.862 42.881 42.059 -0.066 0.000 1.211 146 L HN 0.382 nan 8.230 nan 0.000 0.422 147 R N 5.105 125.594 120.500 -0.018 0.000 2.316 147 R HA 0.591 4.928 4.340 -0.005 0.000 0.314 147 R C -1.267 175.065 176.300 0.053 0.000 1.069 147 R CA -0.251 55.855 56.100 0.010 0.000 0.959 147 R CB 0.514 30.816 30.300 0.004 0.000 0.987 147 R HN 0.434 nan 8.270 nan 0.000 0.446 148 V N 1.578 121.524 119.914 0.053 0.000 3.001 148 V HA 0.764 4.881 4.120 -0.005 0.000 0.314 148 V C -2.302 173.825 176.094 0.055 0.000 1.099 148 V CA -2.760 59.581 62.300 0.068 0.000 0.989 148 V CB 1.708 33.568 31.823 0.062 0.000 1.040 148 V HN 0.849 nan 8.190 nan 0.000 0.434 149 P HA 0.125 nan 4.420 nan 0.000 0.273 149 P C -0.551 176.760 177.300 0.018 0.000 1.250 149 P CA -0.200 62.908 63.100 0.012 0.000 0.793 149 P CB 0.378 32.067 31.700 -0.018 0.000 1.011 150 N N -0.036 118.671 118.700 0.010 0.000 2.819 150 N HA 0.355 5.092 4.740 -0.005 0.000 0.284 150 N C -1.134 174.387 175.510 0.018 0.000 1.196 150 N CA 0.054 53.112 53.050 0.014 0.000 1.114 150 N CB -1.364 37.130 38.487 0.011 0.000 1.437 150 N HN 0.429 nan 8.380 nan 0.000 0.518 151 A N 0.618 123.455 122.820 0.029 0.000 2.512 151 A HA 0.630 4.947 4.320 -0.005 0.000 0.294 151 A C 0.691 178.311 177.584 0.060 0.000 1.054 151 A CA -0.270 51.794 52.037 0.045 0.000 0.756 151 A CB 0.399 19.423 19.000 0.040 0.000 1.293 151 A HN 0.318 nan 8.150 nan 0.000 0.395 152 A N 1.493 124.367 122.820 0.090 0.000 1.978 152 A HA -0.033 4.284 4.320 -0.005 0.000 0.220 152 A C 2.063 179.683 177.584 0.061 0.000 1.170 152 A CA 2.912 55.010 52.037 0.102 0.000 0.636 152 A CB -0.604 18.513 19.000 0.194 0.000 0.810 152 A HN 1.256 nan 8.150 nan 0.000 0.448 153 T N -0.379 114.257 114.554 0.137 0.000 2.942 153 T HA -0.078 4.269 4.350 -0.005 0.000 0.265 153 T C 1.798 176.545 174.700 0.079 0.000 1.062 153 T CA 1.371 63.565 62.100 0.156 0.000 1.139 153 T CB -0.509 68.520 68.868 0.269 0.000 0.883 153 T HN 0.617 nan 8.240 nan 0.000 0.468 154 N N 0.899 119.654 118.700 0.092 0.000 2.171 154 N HA 0.016 4.753 4.740 -0.005 0.000 0.184 154 N C 1.968 177.536 175.510 0.096 0.000 1.021 154 N CA 0.891 54.018 53.050 0.128 0.000 0.854 154 N CB -0.224 38.326 38.487 0.106 0.000 0.994 154 N HN 0.352 nan 8.380 nan 0.000 0.426 155 L N 1.362 122.590 121.223 0.008 0.000 2.012 155 L HA -0.155 4.182 4.340 -0.005 0.000 0.210 155 L C 2.617 179.399 176.870 -0.148 0.000 1.073 155 L CA 1.222 56.025 54.840 -0.062 0.000 0.748 155 L CB -0.472 41.551 42.059 -0.060 0.000 0.891 155 L HN 0.133 nan 8.230 nan 0.000 0.431 156 A N -1.007 121.673 122.820 -0.233 0.000 1.933 156 A HA -0.288 4.029 4.320 -0.005 0.000 0.218 156 A C 2.131 179.678 177.584 -0.062 0.000 1.175 156 A CA 1.706 53.539 52.037 -0.339 0.000 0.628 156 A CB -0.861 17.395 19.000 -1.240 0.000 0.814 156 A HN 0.524 nan 8.150 nan 0.000 0.444 157 Y N 0.695 120.940 120.300 -0.092 0.000 2.036 157 Y HA -0.112 4.436 4.550 -0.005 0.000 0.273 157 Y C 2.658 178.538 175.900 -0.033 0.000 1.135 157 Y CA 1.562 59.666 58.100 0.006 0.000 1.106 157 Y CB -1.021 37.435 38.460 -0.007 0.000 0.976 157 Y HN 0.296 nan 8.280 nan 0.000 0.483 158 A N 0.948 123.503 122.820 -0.441 0.000 1.915 158 A HA -0.362 3.955 4.320 -0.005 0.000 0.220 158 A C 2.387 179.749 177.584 -0.370 0.000 1.198 158 A CA 2.702 54.467 52.037 -0.455 0.000 0.647 158 A CB -1.118 17.756 19.000 -0.211 0.000 0.825 158 A HN 0.647 nan 8.150 nan 0.000 0.456 159 K N -1.991 118.211 120.400 -0.330 0.000 1.984 159 K HA -0.161 4.156 4.320 -0.005 0.000 0.209 159 K C 1.951 178.305 176.600 -0.410 0.000 1.046 159 K CA 1.746 57.789 56.287 -0.407 0.000 0.934 159 K CB -0.384 31.779 32.500 -0.561 0.000 0.717 159 K HN 0.472 nan 8.250 nan 0.000 0.438 160 Y N 0.654 120.844 120.300 -0.185 0.000 2.263 160 Y HA -0.127 4.421 4.550 -0.005 0.000 0.292 160 Y C 2.226 178.017 175.900 -0.182 0.000 1.130 160 Y CA 0.573 58.583 58.100 -0.149 0.000 1.179 160 Y CB -0.424 37.970 38.460 -0.111 0.000 0.998 160 Y HN -0.120 nan 8.280 nan 0.000 0.532 161 V N -0.439 119.408 119.914 -0.111 0.000 2.660 161 V HA -0.246 3.871 4.120 -0.005 0.000 0.257 161 V C 1.887 177.803 176.094 -0.295 0.000 1.088 161 V CA 2.137 64.272 62.300 -0.274 0.000 1.106 161 V CB -1.026 30.562 31.823 -0.392 0.000 0.686 161 V HN 0.767 nan 8.190 nan 0.000 0.481 162 G N -1.810 106.844 108.800 -0.244 0.000 2.163 162 G HA2 -0.083 3.874 3.960 -0.005 0.000 0.213 162 G HA3 -0.083 3.874 3.960 -0.005 0.000 0.213 162 G C 0.207 174.987 174.900 -0.200 0.000 0.991 162 G CA 0.217 45.194 45.100 -0.205 0.000 0.653 162 G HN 1.062 nan 8.290 nan 0.000 0.518 163 A N -0.184 122.496 122.820 -0.233 0.000 2.250 163 A HA 0.824 5.141 4.320 -0.005 0.000 0.283 163 A C 0.722 178.202 177.584 -0.174 0.000 1.206 163 A CA 0.620 52.537 52.037 -0.200 0.000 0.840 163 A CB 0.658 19.519 19.000 -0.232 0.000 1.220 163 A HN 1.068 nan 8.150 nan 0.000 0.505 164 S N 1.965 117.581 115.700 -0.140 0.000 2.577 164 S HA 0.462 4.929 4.470 -0.005 0.000 0.294 164 S C -2.796 171.741 174.600 -0.104 0.000 1.161 164 S CA -0.916 57.213 58.200 -0.118 0.000 1.143 164 S CB 0.770 63.914 63.200 -0.094 0.000 0.991 164 S HN 0.457 nan 8.310 nan 0.000 0.475 165 P HA 0.116 nan 4.420 nan 0.000 0.263 165 P C -0.203 177.063 177.300 -0.057 0.000 1.195 165 P CA 0.038 63.086 63.100 -0.085 0.000 0.762 165 P CB 0.178 31.820 31.700 -0.097 0.000 0.799 166 T N 1.630 116.161 114.554 -0.038 0.000 2.815 166 T HA 0.542 4.889 4.350 -0.005 0.000 0.289 166 T C -2.752 171.947 174.700 -0.003 0.000 1.000 166 T CA -2.733 59.353 62.100 -0.024 0.000 0.958 166 T CB 1.363 70.215 68.868 -0.028 0.000 0.944 166 T HN 0.100 nan 8.240 nan 0.000 0.442 167 P HA 0.457 nan 4.420 nan 0.000 0.275 167 P C -0.829 176.489 177.300 0.030 0.000 1.228 167 P CA -0.622 62.490 63.100 0.019 0.000 0.786 167 P CB 0.899 32.606 31.700 0.013 0.000 0.927 168 M N 1.232 120.865 119.600 0.056 0.000 2.415 168 M HA 0.398 4.875 4.480 -0.005 0.000 0.292 168 M C -1.320 175.049 176.300 0.115 0.000 1.107 168 M CA -0.583 54.760 55.300 0.071 0.000 0.927 168 M CB 2.120 34.759 32.600 0.065 0.000 1.808 168 M HN 0.422 nan 8.290 nan 0.000 0.509 169 A N 2.809 125.693 122.820 0.107 0.000 2.566 169 A HA 0.119 4.436 4.320 -0.005 0.000 0.245 169 A C 0.413 178.131 177.584 0.223 0.000 1.056 169 A CA 0.119 52.241 52.037 0.142 0.000 0.757 169 A CB -0.202 18.858 19.000 0.100 0.000 0.979 169 A HN 0.860 nan 8.150 nan 0.000 0.508 170 F N 3.351 123.347 119.950 0.077 0.000 2.087 170 F HA -0.279 4.245 4.527 -0.005 0.000 0.299 170 F C 2.799 178.682 175.800 0.138 0.000 1.100 170 F CA 2.466 60.538 58.000 0.120 0.000 1.226 170 F CB -0.707 38.355 39.000 0.102 0.000 0.983 170 F HN 0.709 nan 8.300 nan 0.000 0.479 171 S N -0.008 115.771 115.700 0.132 0.000 2.423 171 S HA -0.296 4.171 4.470 -0.005 0.000 0.238 171 S C 1.410 176.026 174.600 0.026 0.000 1.028 171 S CA 1.650 59.865 58.200 0.025 0.000 1.000 171 S CB -0.941 62.287 63.200 0.045 0.000 0.797 171 S HN 0.780 nan 8.310 nan 0.000 0.487 172 E N 0.012 120.252 120.200 0.067 0.000 2.603 172 E HA 0.327 4.674 4.350 -0.005 0.000 0.211 172 E C 1.061 177.711 176.600 0.083 0.000 0.995 172 E CA -0.094 56.349 56.400 0.072 0.000 0.990 172 E CB 0.283 30.017 29.700 0.056 0.000 1.036 172 E HN 0.342 nan 8.360 nan 0.000 0.475 173 V N 0.591 120.565 119.914 0.100 0.000 2.548 173 V HA -0.224 3.893 4.120 -0.005 0.000 0.249 173 V C 1.991 178.117 176.094 0.054 0.000 1.055 173 V CA 1.730 64.059 62.300 0.049 0.000 1.065 173 V CB -0.787 31.058 31.823 0.037 0.000 0.681 173 V HN 0.425 nan 8.190 nan 0.000 0.462 174 Y N 0.676 121.068 120.300 0.153 0.000 2.049 174 Y HA -0.287 4.260 4.550 -0.005 0.000 0.277 174 Y C 2.319 178.240 175.900 0.035 0.000 1.143 174 Y CA 2.162 60.380 58.100 0.197 0.000 1.115 174 Y CB -0.271 38.270 38.460 0.135 0.000 0.975 174 Y HN 0.215 nan 8.280 nan 0.000 0.487 175 L N 0.667 122.048 121.223 0.264 0.000 2.131 175 L HA -0.105 4.232 4.340 -0.005 0.000 0.210 175 L C 2.309 179.189 176.870 0.015 0.000 1.092 175 L CA 2.012 56.937 54.840 0.141 0.000 0.759 175 L CB -1.205 40.934 42.059 0.133 0.000 0.903 175 L HN 0.371 nan 8.230 nan 0.000 0.435 176 A N -0.879 121.940 122.820 -0.002 0.000 1.897 176 A HA -0.079 4.238 4.320 -0.005 0.000 0.215 176 A C 2.220 179.753 177.584 -0.085 0.000 1.181 176 A CA 1.529 53.546 52.037 -0.035 0.000 0.620 176 A CB -0.705 18.279 19.000 -0.027 0.000 0.821 176 A HN 0.443 nan 8.150 nan 0.000 0.443 177 L N -0.715 120.420 121.223 -0.147 0.000 2.141 177 L HA -0.212 4.125 4.340 -0.005 0.000 0.209 177 L C 2.854 179.610 176.870 -0.190 0.000 1.094 177 L CA 1.614 56.332 54.840 -0.202 0.000 0.763 177 L CB -0.415 41.447 42.059 -0.329 0.000 0.908 177 L HN 0.580 nan 8.230 nan 0.000 0.437 178 Q N -0.020 119.651 119.800 -0.214 0.000 2.119 178 Q HA -0.187 4.150 4.340 -0.005 0.000 0.201 178 Q C 1.939 177.889 176.000 -0.084 0.000 0.972 178 Q CA 2.039 57.736 55.803 -0.176 0.000 0.847 178 Q CB 0.084 28.722 28.738 -0.167 0.000 0.903 178 Q HN 0.587 nan 8.270 nan 0.000 0.433 179 T N -1.958 112.560 114.554 -0.059 0.000 3.113 179 T HA 0.059 4.406 4.350 -0.005 0.000 0.256 179 T C 0.413 175.089 174.700 -0.040 0.000 1.131 179 T CA 0.416 62.494 62.100 -0.036 0.000 1.074 179 T CB 0.023 68.879 68.868 -0.019 0.000 0.944 179 T HN 0.350 nan 8.240 nan 0.000 0.516 180 N N 0.533 119.200 118.700 -0.055 0.000 2.741 180 N HA -0.196 4.541 4.740 -0.005 0.000 0.250 180 N C 0.998 176.481 175.510 -0.045 0.000 1.115 180 N CA 0.787 53.807 53.050 -0.051 0.000 0.724 180 N CB -1.552 36.912 38.487 -0.037 0.000 1.090 180 N HN 0.677 nan 8.380 nan 0.000 0.558 181 A N -0.602 122.191 122.820 -0.045 0.000 1.929 181 A HA 0.164 4.481 4.320 -0.005 0.000 0.216 181 A C 1.079 178.636 177.584 -0.045 0.000 1.176 181 A CA 1.459 53.473 52.037 -0.037 0.000 0.628 181 A CB 0.439 19.422 19.000 -0.028 0.000 0.816 181 A HN 0.129 nan 8.150 nan 0.000 0.444 182 V N -0.183 119.695 119.914 -0.060 0.000 2.815 182 V HA 0.306 4.423 4.120 -0.005 0.000 0.314 182 V C -0.000 176.045 176.094 -0.082 0.000 1.064 182 V CA -0.559 61.700 62.300 -0.069 0.000 0.952 182 V CB 1.890 33.668 31.823 -0.075 0.000 1.020 182 V HN 0.345 nan 8.190 nan 0.000 0.439 183 D N 1.434 121.788 120.400 -0.075 0.000 2.259 183 D HA 0.270 4.907 4.640 -0.005 0.000 0.216 183 D C 0.701 176.957 176.300 -0.074 0.000 0.961 183 D CA 1.376 55.335 54.000 -0.069 0.000 0.878 183 D CB 0.691 41.454 40.800 -0.061 0.000 1.009 183 D HN 0.733 nan 8.370 nan 0.000 0.490 184 G N -0.676 108.078 108.800 -0.078 0.000 2.788 184 G HA2 0.552 4.509 3.960 -0.005 0.000 0.293 184 G HA3 0.552 4.509 3.960 -0.005 0.000 0.293 184 G C -1.415 173.429 174.900 -0.094 0.000 1.392 184 G CA -0.558 44.495 45.100 -0.079 0.000 0.810 184 G HN 0.117 nan 8.290 nan 0.000 0.508 185 Q N -1.449 118.305 119.800 -0.076 0.000 2.893 185 Q HA 0.794 5.131 4.340 -0.005 0.000 0.331 185 Q C -1.372 174.676 176.000 0.080 0.000 0.893 185 Q CA -0.953 54.834 55.803 -0.026 0.000 0.783 185 Q CB 2.028 30.694 28.738 -0.121 0.000 1.440 185 Q HN 0.490 nan 8.270 nan 0.000 0.508 186 E N 0.946 121.231 120.200 0.142 0.000 2.307 186 E HA 0.544 4.891 4.350 -0.005 0.000 0.280 186 E C -1.622 175.098 176.600 0.200 0.000 0.900 186 E CA -0.411 56.112 56.400 0.206 0.000 0.790 186 E CB 1.137 30.982 29.700 0.242 0.000 1.261 186 E HN 0.665 nan 8.360 nan 0.000 0.405 187 N N 3.376 122.189 118.700 0.188 0.000 4.713 187 N HA 0.222 4.959 4.740 -0.005 0.000 0.202 187 N C -3.041 172.549 175.510 0.134 0.000 1.194 187 N CA -0.694 52.453 53.050 0.161 0.000 0.865 187 N CB 1.649 40.294 38.487 0.265 0.000 1.525 187 N HN 0.206 nan 8.380 nan 0.000 0.518 188 P HA 0.258 nan 4.420 nan 0.000 0.272 188 P C 1.019 178.434 177.300 0.191 0.000 1.230 188 P CA -0.295 62.873 63.100 0.113 0.000 0.788 188 P CB 0.757 32.510 31.700 0.087 0.000 0.949 189 L N 0.993 122.345 121.223 0.216 0.000 2.201 189 L HA -0.175 4.162 4.340 -0.005 0.000 0.212 189 L C 2.323 179.395 176.870 0.336 0.000 1.105 189 L CA 1.619 56.666 54.840 0.345 0.000 0.775 189 L CB -1.089 41.191 42.059 0.369 0.000 0.913 189 L HN 0.429 nan 8.230 nan 0.000 0.440 190 A N 0.701 123.634 122.820 0.188 0.000 1.917 190 A HA -0.239 4.078 4.320 -0.005 0.000 0.219 190 A C 2.541 180.218 177.584 0.155 0.000 1.182 190 A CA 2.071 54.179 52.037 0.117 0.000 0.633 190 A CB -0.625 18.410 19.000 0.058 0.000 0.819 190 A HN 0.415 nan 8.150 nan 0.000 0.448 191 A N -0.922 122.012 122.820 0.191 0.000 2.014 191 A HA 0.129 4.446 4.320 -0.005 0.000 0.218 191 A C 2.119 179.825 177.584 0.203 0.000 1.163 191 A CA 1.423 53.592 52.037 0.221 0.000 0.652 191 A CB -0.650 18.539 19.000 0.315 0.000 0.808 191 A HN 0.389 nan 8.150 nan 0.000 0.449 192 V N -0.094 119.993 119.914 0.290 0.000 2.626 192 V HA -0.246 3.871 4.120 -0.005 0.000 0.252 192 V C 2.582 178.866 176.094 0.316 0.000 1.067 192 V CA 2.135 64.604 62.300 0.282 0.000 1.081 192 V CB -0.568 31.338 31.823 0.139 0.000 0.686 192 V HN 0.717 nan 8.190 nan 0.000 0.468 193 Q N -0.349 119.731 119.800 0.466 0.000 2.089 193 Q HA -0.064 4.273 4.340 -0.005 0.000 0.195 193 Q C 2.390 178.548 176.000 0.264 0.000 0.963 193 Q CA 1.288 57.434 55.803 0.573 0.000 0.834 193 Q CB -0.140 28.817 28.738 0.365 0.000 0.906 193 Q HN 0.568 nan 8.270 nan 0.000 0.452 194 A N 1.184 124.064 122.820 0.101 0.000 1.884 194 A HA -0.221 4.096 4.320 -0.005 0.000 0.219 194 A C 1.850 179.348 177.584 -0.142 0.000 1.197 194 A CA 1.658 53.690 52.037 -0.009 0.000 0.637 194 A CB -0.518 18.484 19.000 0.005 0.000 0.827 194 A HN 0.414 nan 8.150 nan 0.000 0.450 195 Q N -0.729 118.866 119.800 -0.341 0.000 2.365 195 Q HA 0.086 4.423 4.340 -0.005 0.000 0.203 195 Q C -0.295 175.344 176.000 -0.602 0.000 0.929 195 Q CA 0.376 55.745 55.803 -0.724 0.000 0.948 195 Q CB -0.002 27.785 28.738 -1.586 0.000 1.043 195 Q HN 0.739 nan 8.270 nan 0.000 0.505 196 K N 0.017 120.213 120.400 -0.340 0.000 3.003 196 K HA -0.201 4.116 4.320 -0.005 0.000 0.257 196 K C 0.150 176.548 176.600 -0.338 0.000 0.958 196 K CA 0.230 56.231 56.287 -0.476 0.000 0.707 196 K CB -1.328 30.955 32.500 -0.361 0.000 1.279 196 K HN 0.099 nan 8.250 nan 0.000 0.479 197 F N -0.230 119.607 119.950 -0.188 0.000 2.494 197 F HA -0.139 4.385 4.527 -0.005 0.000 0.298 197 F C 2.092 177.750 175.800 -0.238 0.000 1.106 197 F CA 1.014 58.898 58.000 -0.195 0.000 1.452 197 F CB -0.850 38.089 39.000 -0.101 0.000 1.085 197 F HN 0.348 nan 8.300 nan 0.000 0.569 198 Y N -0.639 119.698 120.300 0.062 0.000 2.509 198 Y HA 0.030 4.577 4.550 -0.005 0.000 0.293 198 Y C 1.648 177.535 175.900 -0.021 0.000 1.133 198 Y CA 0.381 58.441 58.100 -0.068 0.000 1.283 198 Y CB -1.502 36.927 38.460 -0.052 0.000 1.001 198 Y HN 0.142 nan 8.280 nan 0.000 0.555 199 E N 0.722 120.777 120.200 -0.242 0.000 2.158 199 E HA -0.037 4.310 4.350 -0.005 0.000 0.191 199 E C 1.473 177.997 176.600 -0.126 0.000 0.982 199 E CA 1.423 57.769 56.400 -0.091 0.000 0.823 199 E CB 0.071 29.733 29.700 -0.063 0.000 0.766 199 E HN 0.519 nan 8.360 nan 0.000 0.468 200 V N -1.646 118.127 119.914 -0.234 0.000 3.214 200 V HA 0.235 4.352 4.120 -0.005 0.000 0.330 200 V C -0.223 175.761 176.094 -0.182 0.000 1.403 200 V CA -0.400 61.730 62.300 -0.283 0.000 1.143 200 V CB 0.136 31.605 31.823 -0.589 0.000 1.098 200 V HN -0.043 nan 8.190 nan 0.000 0.463 201 Q N 0.788 120.517 119.800 -0.117 0.000 2.263 201 Q HA 0.488 4.825 4.340 -0.005 0.000 0.262 201 Q C -0.746 175.202 176.000 -0.086 0.000 0.984 201 Q CA -0.289 55.472 55.803 -0.070 0.000 0.813 201 Q CB 2.627 31.321 28.738 -0.072 0.000 1.299 201 Q HN 0.192 nan 8.270 nan 0.000 0.428 202 K N 1.541 121.856 120.400 -0.142 0.000 2.373 202 K HA 0.293 4.610 4.320 -0.005 0.000 0.202 202 K C -0.271 175.861 176.600 -0.781 0.000 1.025 202 K CA 0.208 56.237 56.287 -0.431 0.000 1.115 202 K CB 0.492 32.679 32.500 -0.522 0.000 0.858 202 K HN 0.330 nan 8.250 nan 0.000 0.525 203 F N 0.578 120.517 119.950 -0.019 0.000 2.551 203 F HA 0.478 5.001 4.527 -0.005 0.000 0.316 203 F C -0.346 175.445 175.800 -0.015 0.000 1.089 203 F CA -1.464 56.530 58.000 -0.009 0.000 0.915 203 F CB 1.618 40.616 39.000 -0.003 0.000 1.186 203 F HN -0.289 nan 8.300 nan 0.000 0.456 204 L N 2.824 124.135 121.223 0.146 0.000 2.439 204 L HA 0.893 5.230 4.340 -0.005 0.000 0.270 204 L C -1.278 175.638 176.870 0.076 0.000 0.972 204 L CA -0.660 54.234 54.840 0.089 0.000 0.836 204 L CB 1.549 43.644 42.059 0.060 0.000 1.255 204 L HN 0.702 nan 8.230 nan 0.000 0.404 205 A N 5.840 128.707 122.820 0.078 0.000 2.318 205 A HA 0.711 5.028 4.320 -0.005 0.000 0.317 205 A C -0.414 177.191 177.584 0.035 0.000 1.159 205 A CA -0.622 51.440 52.037 0.043 0.000 0.799 205 A CB 0.859 19.912 19.000 0.089 0.000 1.194 205 A HN 0.630 nan 8.150 nan 0.000 0.479 206 M N 3.895 123.473 119.600 -0.038 0.000 3.011 206 M HA 0.098 4.575 4.480 -0.005 0.000 0.292 206 M C 1.395 177.706 176.300 0.018 0.000 1.440 206 M CA 0.251 55.553 55.300 0.003 0.000 1.552 206 M CB -0.887 31.707 32.600 -0.010 0.000 1.187 206 M HN 0.869 nan 8.290 nan 0.000 0.520 207 T N -2.241 112.350 114.554 0.061 0.000 3.065 207 T HA 0.031 4.378 4.350 -0.005 0.000 0.252 207 T C 0.780 175.566 174.700 0.143 0.000 1.099 207 T CA -0.063 62.081 62.100 0.073 0.000 1.063 207 T CB -0.125 68.888 68.868 0.242 0.000 0.948 207 T HN 0.587 nan 8.240 nan 0.000 0.506 208 N N 2.882 121.601 118.700 0.032 0.000 2.707 208 N HA -0.203 4.534 4.740 -0.005 0.000 0.253 208 N C 0.597 175.951 175.510 -0.260 0.000 0.998 208 N CA 1.230 54.239 53.050 -0.069 0.000 0.751 208 N CB -1.495 37.021 38.487 0.047 0.000 0.920 208 N HN 0.861 nan 8.380 nan 0.000 0.539 209 H N -1.289 117.482 119.070 -0.498 0.000 2.520 209 H HA 0.307 4.860 4.556 -0.005 0.000 0.279 209 H C 0.592 175.526 175.328 -0.657 0.000 0.990 209 H CA 0.299 55.699 56.048 -1.080 0.000 1.288 209 H CB 0.705 29.727 29.762 -1.233 0.000 1.446 209 H HN 0.278 nan 8.280 nan 0.000 0.538 210 I N 1.069 121.207 120.570 -0.721 0.000 2.686 210 I HA 0.314 4.481 4.170 -0.005 0.000 0.295 210 I C -1.340 174.617 176.117 -0.267 0.000 1.114 210 I CA -0.907 60.184 61.300 -0.349 0.000 1.038 210 I CB 3.563 41.433 38.000 -0.216 0.000 1.238 210 I HN 0.012 nan 8.210 nan 0.000 0.420 211 L N 5.372 126.538 121.223 -0.095 0.000 2.409 211 L HA 0.568 4.905 4.340 -0.005 0.000 0.272 211 L C -1.235 175.638 176.870 0.005 0.000 0.980 211 L CA -0.269 54.568 54.840 -0.005 0.000 0.826 211 L CB 1.586 43.707 42.059 0.103 0.000 1.268 211 L HN 0.588 nan 8.230 nan 0.000 0.407 212 N N 2.487 121.139 118.700 -0.080 0.000 2.487 212 N HA 0.455 5.192 4.740 -0.005 0.000 0.292 212 N C -1.375 174.032 175.510 -0.172 0.000 1.108 212 N CA -0.689 52.279 53.050 -0.137 0.000 0.956 212 N CB 1.217 39.568 38.487 -0.227 0.000 1.176 212 N HN 0.623 nan 8.380 nan 0.000 0.484 213 D N -0.000 120.323 120.400 -0.128 0.000 2.687 213 D HA 0.479 5.116 4.640 -0.005 0.000 0.264 213 D C -1.049 175.129 176.300 -0.203 0.000 1.091 213 D CA -0.612 53.311 54.000 -0.127 0.000 1.123 213 D CB 1.021 41.862 40.800 0.069 0.000 1.407 213 D HN 0.289 nan 8.370 nan 0.000 0.591 214 Q N -0.686 119.004 119.800 -0.184 0.000 2.284 214 Q HA 0.564 4.901 4.340 -0.005 0.000 0.269 214 Q C -1.614 174.415 176.000 0.047 0.000 1.026 214 Q CA -0.389 55.320 55.803 -0.157 0.000 0.831 214 Q CB 1.915 30.419 28.738 -0.390 0.000 1.322 214 Q HN 0.511 nan 8.270 nan 0.000 0.419 215 L N 3.445 124.768 121.223 0.167 0.000 2.322 215 L HA 0.521 4.858 4.340 -0.005 0.000 0.281 215 L C -0.840 176.235 176.870 0.341 0.000 1.014 215 L CA -0.930 54.070 54.840 0.267 0.000 0.815 215 L CB 1.110 43.282 42.059 0.190 0.000 1.247 215 L HN 0.682 nan 8.230 nan 0.000 0.421 216 Y N 4.190 124.631 120.300 0.236 0.000 2.477 216 Y HA 0.413 4.960 4.550 -0.004 0.000 0.349 216 Y C 0.057 175.947 175.900 -0.016 0.000 0.977 216 Y CA -0.327 57.833 58.100 0.101 0.000 1.214 216 Y CB 0.703 39.171 38.460 0.014 0.000 1.124 216 Y HN 0.353 nan 8.280 nan 0.000 0.521 217 L N 4.405 125.631 121.223 0.005 0.000 2.334 217 L HA 0.713 5.050 4.340 -0.005 0.000 0.276 217 L C -0.644 176.128 176.870 -0.164 0.000 1.014 217 L CA -1.152 53.657 54.840 -0.051 0.000 0.815 217 L CB 1.893 43.940 42.059 -0.021 0.000 1.268 217 L HN 0.302 nan 8.230 nan 0.000 0.428 218 V N 1.499 121.268 119.914 -0.242 0.000 2.769 218 V HA 0.389 4.506 4.120 -0.005 0.000 0.312 218 V C 0.127 176.024 176.094 -0.328 0.000 1.061 218 V CA -0.383 61.639 62.300 -0.463 0.000 0.931 218 V CB 2.367 33.875 31.823 -0.526 0.000 1.010 218 V HN 0.842 nan 8.190 nan 0.000 0.433 219 S N 4.463 119.956 115.700 -0.345 0.000 2.552 219 S HA 0.049 4.516 4.470 -0.005 0.000 0.289 219 S C 1.205 175.738 174.600 -0.111 0.000 1.304 219 S CA 0.033 58.115 58.200 -0.197 0.000 1.063 219 S CB 0.187 63.277 63.200 -0.183 0.000 0.848 219 S HN 0.868 nan 8.310 nan 0.000 0.499 220 N N 3.735 122.402 118.700 -0.056 0.000 2.058 220 N HA -0.096 4.641 4.740 -0.005 0.000 0.191 220 N C 1.526 177.048 175.510 0.020 0.000 1.037 220 N CA 1.398 54.454 53.050 0.011 0.000 0.848 220 N CB -0.666 37.821 38.487 -0.000 0.000 1.021 220 N HN 0.647 nan 8.380 nan 0.000 0.422 221 E N 0.228 120.420 120.200 -0.013 0.000 2.082 221 E HA -0.178 4.169 4.350 -0.005 0.000 0.215 221 E C 1.990 178.587 176.600 -0.006 0.000 1.048 221 E CA 1.970 58.363 56.400 -0.011 0.000 0.869 221 E CB -0.874 28.812 29.700 -0.023 0.000 0.773 221 E HN 0.356 nan 8.360 nan 0.000 0.466 222 T N -0.521 114.016 114.554 -0.029 0.000 2.652 222 T HA -0.201 4.146 4.350 -0.005 0.000 0.267 222 T C 1.728 176.436 174.700 0.012 0.000 1.039 222 T CA 1.695 63.779 62.100 -0.027 0.000 1.153 222 T CB -0.613 68.182 68.868 -0.121 0.000 0.863 222 T HN 0.257 nan 8.240 nan 0.000 0.428 223 Y N 1.749 121.976 120.300 -0.121 0.000 2.243 223 Y HA 0.061 4.609 4.550 -0.002 0.000 0.293 223 Y C 2.223 178.086 175.900 -0.062 0.000 1.124 223 Y CA 1.077 59.122 58.100 -0.092 0.000 1.159 223 Y CB -0.059 38.348 38.460 -0.089 0.000 1.008 223 Y HN 0.049 nan 8.280 nan 0.000 0.527 224 K N -0.069 120.332 120.400 0.002 0.000 2.217 224 K HA -0.168 4.149 4.320 -0.005 0.000 0.202 224 K C 1.766 178.313 176.600 -0.089 0.000 1.051 224 K CA 1.355 57.600 56.287 -0.070 0.000 0.952 224 K CB -0.063 32.443 32.500 0.009 0.000 0.736 224 K HN 0.321 nan 8.250 nan 0.000 0.453 225 E N 0.702 120.869 120.200 -0.055 0.000 2.482 225 E HA 0.009 4.356 4.350 -0.005 0.000 0.196 225 E C -0.261 176.310 176.600 -0.048 0.000 1.047 225 E CA -0.006 56.377 56.400 -0.028 0.000 0.869 225 E CB 0.232 29.940 29.700 0.014 0.000 0.836 225 E HN 0.138 nan 8.360 nan 0.000 0.520 226 L N 2.459 123.595 121.223 -0.147 0.000 2.350 226 L HA 0.306 4.643 4.340 -0.005 0.000 0.275 226 L C -1.978 174.780 176.870 -0.187 0.000 1.099 226 L CA -2.325 52.385 54.840 -0.218 0.000 0.808 226 L CB 0.585 42.443 42.059 -0.335 0.000 1.149 226 L HN -0.023 nan 8.230 nan 0.000 0.442 227 P HA -0.064 nan 4.420 nan 0.000 0.266 227 P C 0.431 177.648 177.300 -0.139 0.000 1.195 227 P CA 0.057 63.099 63.100 -0.096 0.000 0.768 227 P CB 0.708 32.383 31.700 -0.042 0.000 0.838 228 E N 2.214 122.343 120.200 -0.118 0.000 2.172 228 E HA -0.332 4.015 4.350 -0.005 0.000 0.213 228 E C 1.262 177.804 176.600 -0.096 0.000 1.051 228 E CA 2.270 58.601 56.400 -0.114 0.000 0.860 228 E CB -0.078 29.581 29.700 -0.070 0.000 0.755 228 E HN 0.577 nan 8.360 nan 0.000 0.462 229 D N -0.340 120.018 120.400 -0.070 0.000 2.183 229 D HA -0.157 4.480 4.640 -0.005 0.000 0.203 229 D C 2.006 178.273 176.300 -0.055 0.000 0.969 229 D CA 0.497 54.468 54.000 -0.048 0.000 0.842 229 D CB -0.182 40.599 40.800 -0.031 0.000 0.957 229 D HN 0.230 nan 8.370 nan 0.000 0.484 230 L N 0.881 122.051 121.223 -0.089 0.000 2.131 230 L HA 0.002 4.339 4.340 -0.005 0.000 0.206 230 L C 2.670 179.479 176.870 -0.102 0.000 1.087 230 L CA 1.044 55.817 54.840 -0.111 0.000 0.767 230 L CB -1.210 40.731 42.059 -0.196 0.000 0.917 230 L HN 0.030 nan 8.230 nan 0.000 0.441 231 Q N -0.499 119.194 119.800 -0.180 0.000 2.133 231 Q HA -0.296 4.041 4.340 -0.005 0.000 0.208 231 Q C 2.207 178.237 176.000 0.049 0.000 0.991 231 Q CA 1.954 57.616 55.803 -0.234 0.000 0.867 231 Q CB -0.140 28.290 28.738 -0.513 0.000 0.911 231 Q HN 0.417 nan 8.270 nan 0.000 0.417 232 K N 0.627 121.033 120.400 0.010 0.000 2.062 232 K HA -0.117 4.200 4.320 -0.005 0.000 0.205 232 K C 2.148 178.784 176.600 0.059 0.000 1.051 232 K CA 1.194 57.511 56.287 0.051 0.000 0.941 232 K CB -0.073 32.434 32.500 0.012 0.000 0.719 232 K HN 0.215 nan 8.250 nan 0.000 0.440 233 V N -0.292 119.639 119.914 0.029 0.000 2.343 233 V HA -0.164 3.953 4.120 -0.005 0.000 0.247 233 V C 1.967 178.089 176.094 0.047 0.000 1.051 233 V CA 1.745 64.055 62.300 0.016 0.000 1.036 233 V CB -0.285 31.525 31.823 -0.022 0.000 0.654 233 V HN 0.108 nan 8.190 nan 0.000 0.451 234 V N 0.074 120.053 119.914 0.109 0.000 2.358 234 V HA -0.195 3.922 4.120 -0.005 0.000 0.246 234 V C 2.797 179.071 176.094 0.300 0.000 1.047 234 V CA 2.505 64.942 62.300 0.228 0.000 1.035 234 V CB -0.847 31.204 31.823 0.380 0.000 0.658 234 V HN 0.583 nan 8.190 nan 0.000 0.452 235 K N -0.116 120.440 120.400 0.261 0.000 2.025 235 K HA -0.198 4.119 4.320 -0.005 0.000 0.207 235 K C 1.887 178.553 176.600 0.111 0.000 1.049 235 K CA 1.792 58.185 56.287 0.176 0.000 0.933 235 K CB -0.275 32.325 32.500 0.165 0.000 0.714 235 K HN 0.473 nan 8.250 nan 0.000 0.438 236 D N 0.324 120.776 120.400 0.087 0.000 2.144 236 D HA -0.137 4.500 4.640 -0.005 0.000 0.199 236 D C 1.701 178.036 176.300 0.058 0.000 0.984 236 D CA 1.161 55.190 54.000 0.049 0.000 0.834 236 D CB -0.131 40.686 40.800 0.028 0.000 0.955 236 D HN 0.256 nan 8.370 nan 0.000 0.465 237 A N 1.165 124.043 122.820 0.096 0.000 1.898 237 A HA 0.039 4.356 4.320 -0.005 0.000 0.216 237 A C 2.346 180.091 177.584 0.268 0.000 1.181 237 A CA 1.926 54.044 52.037 0.134 0.000 0.620 237 A CB -0.730 18.270 19.000 0.001 0.000 0.819 237 A HN 0.215 nan 8.150 nan 0.000 0.442 238 A N -0.139 122.862 122.820 0.301 0.000 1.892 238 A HA -0.226 4.091 4.320 -0.005 0.000 0.218 238 A C 1.975 179.408 177.584 -0.253 0.000 1.188 238 A CA 1.896 53.887 52.037 -0.077 0.000 0.631 238 A CB -0.470 18.521 19.000 -0.016 0.000 0.822 238 A HN 0.508 nan 8.150 nan 0.000 0.447 239 E N -0.049 120.101 120.200 -0.083 0.000 2.072 239 E HA -0.126 4.221 4.350 -0.005 0.000 0.190 239 E C 1.753 178.328 176.600 -0.042 0.000 0.982 239 E CA 1.019 57.373 56.400 -0.076 0.000 0.803 239 E CB -0.421 29.255 29.700 -0.039 0.000 0.755 239 E HN 0.598 nan 8.360 nan 0.000 0.453 240 N N 1.044 119.742 118.700 -0.003 0.000 2.188 240 N HA -0.090 4.647 4.740 -0.005 0.000 0.184 240 N C 1.754 177.309 175.510 0.075 0.000 1.018 240 N CA 1.260 54.329 53.050 0.033 0.000 0.858 240 N CB -0.258 38.245 38.487 0.027 0.000 0.989 240 N HN 0.112 nan 8.380 nan 0.000 0.426 241 A N 1.065 123.919 122.820 0.057 0.000 1.898 241 A HA 0.104 4.421 4.320 -0.005 0.000 0.216 241 A C 2.378 180.068 177.584 0.177 0.000 1.181 241 A CA 1.689 53.821 52.037 0.158 0.000 0.620 241 A CB -0.803 18.309 19.000 0.187 0.000 0.819 241 A HN 0.285 nan 8.150 nan 0.000 0.442 242 A N 0.127 122.875 122.820 -0.120 0.000 1.892 242 A HA -0.232 4.085 4.320 -0.005 0.000 0.218 242 A C 2.107 179.772 177.584 0.135 0.000 1.188 242 A CA 2.052 54.088 52.037 -0.002 0.000 0.631 242 A CB -0.527 18.400 19.000 -0.123 0.000 0.822 242 A HN 0.552 nan 8.150 nan 0.000 0.447 243 K N -1.838 118.636 120.400 0.124 0.000 2.032 243 K HA -0.202 4.115 4.320 -0.005 0.000 0.209 243 K C 2.006 178.738 176.600 0.220 0.000 1.048 243 K CA 1.812 58.191 56.287 0.154 0.000 0.927 243 K CB -0.433 32.140 32.500 0.123 0.000 0.712 243 K HN 0.602 nan 8.250 nan 0.000 0.441 244 Y N 1.084 121.456 120.300 0.120 0.000 2.207 244 Y HA -0.285 4.262 4.550 -0.005 0.000 0.287 244 Y C 2.246 178.273 175.900 0.211 0.000 1.156 244 Y CA 1.882 60.063 58.100 0.136 0.000 1.182 244 Y CB -0.506 38.024 38.460 0.117 0.000 0.979 244 Y HN 0.245 nan 8.280 nan 0.000 0.521 245 H N -1.455 117.664 119.070 0.082 0.000 2.333 245 H HA -0.113 4.440 4.556 -0.005 0.000 0.302 245 H C 1.948 177.346 175.328 0.116 0.000 1.075 245 H CA 1.523 57.609 56.048 0.064 0.000 1.348 245 H CB 0.024 29.928 29.762 0.237 0.000 1.393 245 H HN 0.297 nan 8.280 nan 0.000 0.509 246 T N 0.964 115.628 114.554 0.183 0.000 2.624 246 T HA -0.237 4.110 4.350 -0.005 0.000 0.268 246 T C 1.912 176.721 174.700 0.181 0.000 1.041 246 T CA 1.819 63.982 62.100 0.105 0.000 1.159 246 T CB -0.299 68.553 68.868 -0.027 0.000 0.863 246 T HN 0.323 nan 8.240 nan 0.000 0.434 247 K N 0.497 120.966 120.400 0.114 0.000 2.044 247 K HA -0.101 4.216 4.320 -0.005 0.000 0.210 247 K C 2.292 178.893 176.600 0.001 0.000 1.049 247 K CA 1.313 57.638 56.287 0.064 0.000 0.927 247 K CB -0.378 32.163 32.500 0.069 0.000 0.713 247 K HN 0.314 nan 8.250 nan 0.000 0.443 248 L N -0.228 120.929 121.223 -0.109 0.000 2.127 248 L HA -0.192 4.145 4.340 -0.005 0.000 0.211 248 L C 2.202 178.959 176.870 -0.189 0.000 1.089 248 L CA 1.198 55.898 54.840 -0.234 0.000 0.757 248 L CB -0.301 41.517 42.059 -0.401 0.000 0.899 248 L HN 0.171 nan 8.230 nan 0.000 0.434 249 F N -1.369 118.556 119.950 -0.042 0.000 2.179 249 F HA -0.108 4.416 4.527 -0.005 0.000 0.292 249 F C 2.317 178.166 175.800 0.082 0.000 1.089 249 F CA 0.875 58.856 58.000 -0.033 0.000 1.295 249 F CB -0.550 38.348 39.000 -0.170 0.000 1.041 249 F HN -0.292 nan 8.300 nan 0.000 0.487 250 V N 0.211 120.338 119.914 0.356 0.000 2.282 250 V HA -0.327 3.790 4.120 -0.005 0.000 0.249 250 V C 1.905 178.064 176.094 0.108 0.000 1.057 250 V CA 2.252 64.693 62.300 0.236 0.000 1.032 250 V CB -0.538 31.364 31.823 0.131 0.000 0.645 250 V HN 0.242 nan 8.190 nan 0.000 0.447 251 D N 0.334 120.765 120.400 0.051 0.000 2.117 251 D HA -0.074 4.563 4.640 -0.005 0.000 0.198 251 D C 2.205 178.482 176.300 -0.038 0.000 0.982 251 D CA 1.499 55.499 54.000 -0.000 0.000 0.828 251 D CB -0.742 40.044 40.800 -0.023 0.000 0.967 251 D HN 0.437 nan 8.370 nan 0.000 0.464 252 G N 0.927 109.677 108.800 -0.083 0.000 2.491 252 G HA2 -0.305 3.652 3.960 -0.005 0.000 0.218 252 G HA3 -0.305 3.652 3.960 -0.005 0.000 0.218 252 G C 1.488 176.335 174.900 -0.089 0.000 1.180 252 G CA 0.844 45.860 45.100 -0.141 0.000 0.774 252 G HN 0.301 nan 8.290 nan 0.000 0.562 253 E N 0.408 120.606 120.200 -0.004 0.000 2.085 253 E HA -0.137 4.210 4.350 -0.005 0.000 0.194 253 E C 2.579 179.192 176.600 0.023 0.000 0.994 253 E CA 1.066 57.494 56.400 0.046 0.000 0.801 253 E CB -0.113 29.671 29.700 0.140 0.000 0.743 253 E HN 0.402 nan 8.360 nan 0.000 0.453 254 K N 0.680 121.095 120.400 0.025 0.000 2.063 254 K HA -0.169 4.148 4.320 -0.005 0.000 0.208 254 K C 1.718 178.301 176.600 -0.027 0.000 1.048 254 K CA 1.450 57.746 56.287 0.015 0.000 0.928 254 K CB -0.104 32.408 32.500 0.020 0.000 0.713 254 K HN 0.072 nan 8.250 nan 0.000 0.442 255 D N 0.818 121.180 120.400 -0.063 0.000 2.264 255 D HA -0.091 4.546 4.640 -0.005 0.000 0.208 255 D C 1.816 178.019 176.300 -0.162 0.000 0.966 255 D CA 0.824 54.767 54.000 -0.096 0.000 0.864 255 D CB 0.007 40.735 40.800 -0.120 0.000 0.933 255 D HN 0.151 nan 8.370 nan 0.000 0.499 256 L N -0.239 120.842 121.223 -0.238 0.000 2.162 256 L HA -0.041 4.296 4.340 -0.005 0.000 0.205 256 L C 2.355 178.841 176.870 -0.640 0.000 1.086 256 L CA 0.244 54.759 54.840 -0.541 0.000 0.778 256 L CB -0.027 41.738 42.059 -0.491 0.000 0.928 256 L HN -0.094 nan 8.230 nan 0.000 0.446 257 V N -0.323 119.478 119.914 -0.187 0.000 2.287 257 V HA -0.305 3.812 4.120 -0.005 0.000 0.248 257 V C 2.547 178.643 176.094 0.004 0.000 1.053 257 V CA 2.434 64.751 62.300 0.028 0.000 1.027 257 V CB -0.729 31.155 31.823 0.102 0.000 0.646 257 V HN 0.461 nan 8.190 nan 0.000 0.447 258 T N -0.001 114.537 114.554 -0.026 0.000 2.746 258 T HA -0.183 4.164 4.350 -0.005 0.000 0.267 258 T C 1.637 176.315 174.700 -0.037 0.000 1.039 258 T CA 1.935 64.028 62.100 -0.012 0.000 1.142 258 T CB -0.377 68.487 68.868 -0.007 0.000 0.866 258 T HN 0.499 nan 8.240 nan 0.000 0.444 259 F N 1.583 121.388 119.950 -0.241 0.000 2.075 259 F HA -0.087 4.437 4.527 -0.005 0.000 0.297 259 F C 1.684 177.364 175.800 -0.200 0.000 1.113 259 F CA 1.215 59.044 58.000 -0.284 0.000 1.218 259 F CB -0.532 38.200 39.000 -0.448 0.000 0.984 259 F HN 0.067 nan 8.300 nan 0.000 0.472 260 F N 1.384 121.217 119.950 -0.196 0.000 2.126 260 F HA -0.148 4.376 4.527 -0.005 0.000 0.299 260 F C 2.458 178.118 175.800 -0.233 0.000 1.096 260 F CA 1.476 59.314 58.000 -0.270 0.000 1.255 260 F CB -1.498 37.495 39.000 -0.011 0.000 0.997 260 F HN 0.123 nan 8.300 nan 0.000 0.479 261 E N 0.225 120.446 120.200 0.035 0.000 2.058 261 E HA -0.270 4.077 4.350 -0.005 0.000 0.194 261 E C 2.203 178.753 176.600 -0.084 0.000 0.997 261 E CA 1.387 57.780 56.400 -0.012 0.000 0.801 261 E CB -0.300 29.406 29.700 0.010 0.000 0.746 261 E HN 0.328 nan 8.360 nan 0.000 0.450 262 K N 0.447 120.760 120.400 -0.145 0.000 2.218 262 K HA -0.192 4.125 4.320 -0.005 0.000 0.205 262 K C 1.655 178.125 176.600 -0.217 0.000 1.046 262 K CA 1.096 57.276 56.287 -0.178 0.000 0.933 262 K CB 0.214 32.587 32.500 -0.212 0.000 0.728 262 K HN 0.002 nan 8.250 nan 0.000 0.454 263 Q N -1.117 118.506 119.800 -0.294 0.000 2.360 263 Q HA 0.102 4.439 4.340 -0.005 0.000 0.202 263 Q C 0.965 176.909 176.000 -0.094 0.000 0.915 263 Q CA 0.865 56.529 55.803 -0.231 0.000 0.943 263 Q CB 1.181 29.703 28.738 -0.360 0.000 1.064 263 Q HN 0.572 nan 8.270 nan 0.000 0.511 264 G N -0.365 108.378 108.800 -0.096 0.000 2.176 264 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.232 264 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.232 264 G C 0.153 174.980 174.900 -0.122 0.000 0.986 264 G CA 0.118 45.164 45.100 -0.089 0.000 0.643 264 G HN 0.207 nan 8.290 nan 0.000 0.522 265 V N 1.921 121.779 119.914 -0.094 0.000 2.686 265 V HA 0.503 4.620 4.120 -0.005 0.000 0.295 265 V C 0.318 176.355 176.094 -0.094 0.000 1.055 265 V CA -0.214 62.014 62.300 -0.120 0.000 1.050 265 V CB 1.576 33.377 31.823 -0.037 0.000 0.984 265 V HN 0.214 nan 8.190 nan 0.000 0.482 266 K N 4.788 125.094 120.400 -0.157 0.000 2.292 266 K HA 0.591 4.908 4.320 -0.005 0.000 0.257 266 K C -0.987 175.647 176.600 0.057 0.000 0.940 266 K CA -0.563 55.699 56.287 -0.041 0.000 0.811 266 K CB 2.385 34.857 32.500 -0.046 0.000 1.120 266 K HN 0.399 nan 8.250 nan 0.000 0.428 267 I N 2.280 122.892 120.570 0.071 0.000 2.412 267 I HA 0.307 4.474 4.170 -0.005 0.000 0.296 267 I C 0.682 176.796 176.117 -0.005 0.000 0.987 267 I CA -0.615 60.700 61.300 0.026 0.000 1.180 267 I CB 1.342 39.343 38.000 0.002 0.000 1.340 267 I HN 0.575 nan 8.210 nan 0.000 0.455 268 T N 1.441 115.945 114.554 -0.083 0.000 2.924 268 T HA 0.624 4.971 4.350 -0.005 0.000 0.291 268 T C -0.618 173.925 174.700 -0.262 0.000 1.045 268 T CA -0.697 61.374 62.100 -0.049 0.000 1.015 268 T CB 1.727 70.636 68.868 0.069 0.000 1.103 268 T HN 0.582 nan 8.240 nan 0.000 0.496 269 H N 1.200 120.312 119.070 0.071 0.000 2.380 269 H HA 0.417 4.970 4.556 -0.005 0.000 0.231 269 H C -2.362 172.988 175.328 0.037 0.000 1.415 269 H CA -1.237 54.841 56.048 0.050 0.000 1.433 269 H CB 0.257 30.049 29.762 0.049 0.000 1.544 269 H HN 0.510 nan 8.280 nan 0.000 0.503 270 P HA 0.010 nan 4.420 nan 0.000 0.275 270 P C 0.117 177.441 177.300 0.039 0.000 1.228 270 P CA -0.381 62.768 63.100 0.081 0.000 0.786 270 P CB 1.246 33.002 31.700 0.095 0.000 0.927 271 D N 1.856 122.315 120.400 0.098 0.000 2.479 271 D HA -0.039 4.598 4.640 -0.005 0.000 0.257 271 D C 0.970 177.337 176.300 0.112 0.000 1.230 271 D CA 0.331 54.389 54.000 0.096 0.000 0.912 271 D CB 0.255 41.125 40.800 0.116 0.000 1.130 271 D HN 0.270 nan 8.370 nan 0.000 0.515 272 L N 3.672 124.894 121.223 -0.002 0.000 2.592 272 L HA -0.015 4.322 4.340 -0.005 0.000 0.227 272 L C 2.276 179.161 176.870 0.026 0.000 1.127 272 L CA -0.268 54.522 54.840 -0.082 0.000 0.884 272 L CB 0.084 42.066 42.059 -0.128 0.000 1.065 272 L HN 0.279 nan 8.230 nan 0.000 0.457 273 V N 1.519 121.474 119.914 0.068 0.000 2.231 273 V HA -0.203 3.914 4.120 -0.005 0.000 0.248 273 V C 0.088 176.210 176.094 0.047 0.000 1.054 273 V CA 2.336 64.666 62.300 0.049 0.000 1.015 273 V CB -1.599 30.254 31.823 0.050 0.000 0.638 273 V HN 0.413 nan 8.190 nan 0.000 0.444 274 P HA -0.125 nan 4.420 nan 0.000 0.223 274 P C 1.620 178.899 177.300 -0.036 0.000 1.151 274 P CA 1.471 64.583 63.100 0.019 0.000 0.787 274 P CB -0.118 31.582 31.700 0.000 0.000 0.788 275 F N 1.207 121.034 119.950 -0.206 0.000 2.113 275 F HA -0.088 4.436 4.527 -0.005 0.000 0.297 275 F C 2.788 178.300 175.800 -0.481 0.000 1.103 275 F CA 1.347 59.144 58.000 -0.338 0.000 1.248 275 F CB -0.599 38.086 39.000 -0.526 0.000 0.999 275 F HN -0.159 nan 8.300 nan 0.000 0.475 276 K N 0.627 120.810 120.400 -0.361 0.000 2.063 276 K HA -0.273 4.044 4.320 -0.005 0.000 0.208 276 K C 2.031 178.635 176.600 0.006 0.000 1.048 276 K CA 1.948 58.153 56.287 -0.136 0.000 0.928 276 K CB -0.186 32.307 32.500 -0.011 0.000 0.713 276 K HN 0.163 nan 8.250 nan 0.000 0.442 277 E N 0.513 120.706 120.200 -0.013 0.000 2.204 277 E HA -0.138 4.209 4.350 -0.005 0.000 0.194 277 E C 1.732 178.302 176.600 -0.051 0.000 0.989 277 E CA 1.516 57.913 56.400 -0.005 0.000 0.824 277 E CB -0.082 29.617 29.700 -0.003 0.000 0.756 277 E HN 0.392 nan 8.360 nan 0.000 0.477 278 S N -0.244 115.415 115.700 -0.068 0.000 2.400 278 S HA -0.173 4.294 4.470 -0.005 0.000 0.232 278 S C 1.793 176.325 174.600 -0.113 0.000 1.025 278 S CA 1.173 59.334 58.200 -0.066 0.000 0.993 278 S CB -0.255 62.900 63.200 -0.075 0.000 0.808 278 S HN 0.217 nan 8.310 nan 0.000 0.478 279 M N 1.356 120.840 119.600 -0.193 0.000 2.562 279 M HA 0.205 4.682 4.480 -0.005 0.000 0.257 279 M C 1.873 177.654 176.300 -0.864 0.000 1.099 279 M CA 0.618 55.623 55.300 -0.491 0.000 1.099 279 M CB -1.115 31.148 32.600 -0.561 0.000 1.427 279 M HN 0.406 nan 8.290 nan 0.000 0.489 280 K N 0.426 120.522 120.400 -0.506 0.000 2.089 280 K HA -0.194 4.123 4.320 -0.005 0.000 0.210 280 K C -0.736 175.723 176.600 -0.236 0.000 1.048 280 K CA 1.631 57.758 56.287 -0.266 0.000 0.926 280 K CB -1.213 31.246 32.500 -0.068 0.000 0.714 280 K HN 0.263 nan 8.250 nan 0.000 0.448 281 P HA -0.139 nan 4.420 nan 0.000 0.223 281 P C 0.825 177.941 177.300 -0.306 0.000 1.151 281 P CA 0.894 63.822 63.100 -0.286 0.000 0.787 281 P CB 0.005 31.546 31.700 -0.266 0.000 0.788 282 Y N -0.898 118.967 120.300 -0.725 0.000 2.337 282 Y HA -0.125 4.422 4.550 -0.005 0.000 0.293 282 Y C 1.735 177.650 175.900 0.024 0.000 1.123 282 Y CA 1.056 58.946 58.100 -0.348 0.000 1.201 282 Y CB -0.681 37.570 38.460 -0.349 0.000 1.011 282 Y HN -0.099 nan 8.280 nan 0.000 0.545 283 Y N -0.726 119.521 120.300 -0.089 0.000 2.439 283 Y HA 0.085 4.633 4.550 -0.005 0.000 0.292 283 Y C 2.515 178.420 175.900 0.008 0.000 1.130 283 Y CA 0.313 58.380 58.100 -0.055 0.000 1.254 283 Y CB -1.337 37.106 38.460 -0.029 0.000 1.000 283 Y HN 0.190 nan 8.280 nan 0.000 0.554 284 A N -0.266 122.626 122.820 0.119 0.000 1.970 284 A HA -0.101 4.216 4.320 -0.005 0.000 0.216 284 A C 2.118 179.721 177.584 0.031 0.000 1.170 284 A CA 1.483 53.556 52.037 0.061 0.000 0.645 284 A CB -0.311 18.706 19.000 0.028 0.000 0.816 284 A HN 0.261 nan 8.150 nan 0.000 0.447 285 E N -0.581 119.635 120.200 0.027 0.000 2.107 285 E HA -0.103 4.244 4.350 -0.005 0.000 0.191 285 E C 1.538 178.122 176.600 -0.027 0.000 0.982 285 E CA 0.958 57.373 56.400 0.025 0.000 0.809 285 E CB -0.507 29.257 29.700 0.107 0.000 0.756 285 E HN 0.524 nan 8.360 nan 0.000 0.459 286 F N 0.096 119.919 119.950 -0.211 0.000 2.095 286 F HA -0.173 4.351 4.527 -0.005 0.000 0.298 286 F C 1.938 177.669 175.800 -0.116 0.000 1.104 286 F CA 1.466 59.336 58.000 -0.216 0.000 1.232 286 F CB -0.486 38.348 39.000 -0.277 0.000 0.987 286 F HN -0.062 nan 8.300 nan 0.000 0.475 287 V N 0.606 120.394 119.914 -0.210 0.000 2.548 287 V HA -0.236 3.881 4.120 -0.005 0.000 0.249 287 V C 2.496 178.458 176.094 -0.219 0.000 1.055 287 V CA 1.900 64.035 62.300 -0.274 0.000 1.065 287 V CB -0.654 31.130 31.823 -0.065 0.000 0.681 287 V HN 0.305 nan 8.190 nan 0.000 0.462 288 K N -0.409 119.910 120.400 -0.136 0.000 2.026 288 K HA -0.227 4.090 4.320 -0.005 0.000 0.208 288 K C 2.303 178.825 176.600 -0.130 0.000 1.048 288 K CA 1.706 57.934 56.287 -0.099 0.000 0.929 288 K CB -0.075 32.398 32.500 -0.045 0.000 0.713 288 K HN 0.481 nan 8.250 nan 0.000 0.439 289 Q N -0.073 119.624 119.800 -0.171 0.000 2.046 289 Q HA -0.080 4.257 4.340 -0.005 0.000 0.200 289 Q C 0.752 176.624 176.000 -0.213 0.000 0.975 289 Q CA 1.518 57.227 55.803 -0.156 0.000 0.836 289 Q CB 0.080 28.734 28.738 -0.140 0.000 0.896 289 Q HN 0.412 nan 8.270 nan 0.000 0.428 290 T N -2.977 111.340 114.554 -0.395 0.000 2.912 290 T HA 0.591 4.938 4.350 -0.005 0.000 0.280 290 T C 0.512 175.044 174.700 -0.279 0.000 0.989 290 T CA -0.581 61.293 62.100 -0.377 0.000 0.995 290 T CB 1.679 70.147 68.868 -0.665 0.000 1.077 290 T HN 0.185 nan 8.240 nan 0.000 0.531 291 G N -0.692 107.996 108.800 -0.186 0.000 2.630 291 G HA2 0.228 4.185 3.960 -0.005 0.000 0.223 291 G HA3 0.228 4.185 3.960 -0.005 0.000 0.223 291 G C 0.794 175.615 174.900 -0.130 0.000 1.434 291 G CA -0.115 44.907 45.100 -0.130 0.000 1.057 291 G HN 0.745 nan 8.290 nan 0.000 0.570 292 Q N -0.278 119.473 119.800 -0.083 0.000 2.231 292 Q HA -0.271 4.066 4.340 -0.005 0.000 0.217 292 Q C 2.312 178.268 176.000 -0.074 0.000 1.013 292 Q CA 2.404 58.168 55.803 -0.064 0.000 0.917 292 Q CB -0.325 28.390 28.738 -0.040 0.000 0.968 292 Q HN 0.607 nan 8.270 nan 0.000 0.414 293 K N -1.305 119.051 120.400 -0.073 0.000 2.057 293 K HA -0.116 4.201 4.320 -0.005 0.000 0.207 293 K C 2.072 178.599 176.600 -0.122 0.000 1.049 293 K CA 1.192 57.442 56.287 -0.062 0.000 0.931 293 K CB -0.429 32.062 32.500 -0.016 0.000 0.714 293 K HN 0.414 nan 8.250 nan 0.000 0.440 294 G N 0.732 109.422 108.800 -0.184 0.000 2.414 294 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.215 294 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.215 294 G C 1.329 176.185 174.900 -0.073 0.000 1.188 294 G CA 0.657 45.614 45.100 -0.239 0.000 0.783 294 G HN 0.351 nan 8.290 nan 0.000 0.537 295 E N 0.181 120.311 120.200 -0.116 0.000 2.077 295 E HA -0.146 4.201 4.350 -0.005 0.000 0.193 295 E C 2.597 179.155 176.600 -0.071 0.000 0.989 295 E CA 1.154 57.519 56.400 -0.058 0.000 0.800 295 E CB -0.231 29.428 29.700 -0.068 0.000 0.746 295 E HN 0.348 nan 8.360 nan 0.000 0.452 296 S N -0.437 115.210 115.700 -0.087 0.000 2.370 296 S HA -0.188 4.279 4.470 -0.005 0.000 0.226 296 S C 1.928 176.445 174.600 -0.138 0.000 1.033 296 S CA 1.273 59.422 58.200 -0.085 0.000 1.011 296 S CB -0.245 62.920 63.200 -0.059 0.000 0.852 296 S HN 0.443 nan 8.310 nan 0.000 0.457 297 A N 1.140 123.807 122.820 -0.255 0.000 1.873 297 A HA 0.057 4.374 4.320 -0.005 0.000 0.215 297 A C 2.201 179.574 177.584 -0.352 0.000 1.186 297 A CA 1.296 53.021 52.037 -0.520 0.000 0.616 297 A CB -0.834 17.532 19.000 -1.058 0.000 0.823 297 A HN 0.546 nan 8.150 nan 0.000 0.442 298 L N -0.742 120.335 121.223 -0.243 0.000 2.079 298 L HA -0.228 4.109 4.340 -0.005 0.000 0.210 298 L C 2.634 179.407 176.870 -0.163 0.000 1.081 298 L CA 1.739 56.448 54.840 -0.219 0.000 0.752 298 L CB -0.310 41.655 42.059 -0.157 0.000 0.896 298 L HN 0.397 nan 8.230 nan 0.000 0.433 299 K N -0.636 119.695 120.400 -0.115 0.000 2.025 299 K HA -0.185 4.132 4.320 -0.005 0.000 0.207 299 K C 2.101 178.660 176.600 -0.069 0.000 1.049 299 K CA 1.239 57.478 56.287 -0.079 0.000 0.933 299 K CB -0.127 32.339 32.500 -0.056 0.000 0.714 299 K HN 0.362 nan 8.250 nan 0.000 0.438 300 Q N 0.529 120.288 119.800 -0.067 0.000 2.112 300 Q HA -0.182 4.155 4.340 -0.005 0.000 0.206 300 Q C 2.102 178.072 176.000 -0.050 0.000 0.987 300 Q CA 1.531 57.312 55.803 -0.038 0.000 0.858 300 Q CB -0.228 28.510 28.738 -0.000 0.000 0.905 300 Q HN 0.367 nan 8.270 nan 0.000 0.420 301 I N 0.478 120.991 120.570 -0.096 0.000 2.406 301 I HA -0.197 3.970 4.170 -0.005 0.000 0.249 301 I C 1.933 177.996 176.117 -0.091 0.000 1.122 301 I CA 0.799 62.034 61.300 -0.108 0.000 1.431 301 I CB -0.253 37.635 38.000 -0.186 0.000 1.087 301 I HN 0.181 nan 8.210 nan 0.000 0.424 302 E N 1.371 121.513 120.200 -0.096 0.000 2.114 302 E HA -0.304 4.043 4.350 -0.005 0.000 0.199 302 E C 2.321 178.896 176.600 -0.042 0.000 1.008 302 E CA 1.637 57.996 56.400 -0.068 0.000 0.810 302 E CB -0.271 29.392 29.700 -0.062 0.000 0.739 302 E HN 0.575 nan 8.360 nan 0.000 0.456 303 A N 1.831 124.628 122.820 -0.037 0.000 1.841 303 A HA -0.160 4.157 4.320 -0.005 0.000 0.214 303 A C 2.292 179.865 177.584 -0.018 0.000 1.195 303 A CA 1.494 53.518 52.037 -0.022 0.000 0.611 303 A CB -0.930 18.059 19.000 -0.017 0.000 0.835 303 A HN 0.405 nan 8.150 nan 0.000 0.443 304 I N -1.540 119.018 120.570 -0.020 0.000 3.164 304 I HA -0.070 4.097 4.170 -0.005 0.000 0.278 304 I C 0.254 176.361 176.117 -0.017 0.000 1.320 304 I CA 0.223 61.514 61.300 -0.015 0.000 1.422 304 I CB -1.026 36.965 38.000 -0.014 0.000 1.066 304 I HN 0.141 nan 8.210 nan 0.000 0.503 305 N N 0.000 118.689 118.700 -0.018 0.000 1.763 305 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 305 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 305 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 305 N HN 0.000 nan 8.380 nan 0.000 0.667