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 3ohi_1_B DATA FIRST_RESID 2 DATA SEQUENCE PLCTLRQMLG EARKHKYGVG AFNVNNMEQI QGIMKAVVQL KSPVILQCSR DATA SEQUENCE GALKYSDMIY LKKLCEAALE KHPDIPICIH LDHGDTLESV KMAIDLGFSS DATA SEQUENCE VMIDASHHPF DENVRITKEV VAYAHARSVS VEAELGTLGG IEXXXXNTVQ DATA SEQUENCE LTEPQDAKKF VELTGVDALA VAIGTSHGAY KFKSESDIRL AIDRVKTISD DATA SEQUENCE LTGIPLVMHG SSSVPKDVKD MINKYGGKMP DAVGVPIESI VHAIGEGVCK DATA SEQUENCE INVDSDSRMA MTGAIRKVFV EHPEKFDPRD YLGPGRDAIT EMLIPKIKAF DATA SEQUENCE GSAGHAGDYK VVSLEEAKAW YK 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.335 177.300 0.058 0.000 1.155 2 P CA 0.000 63.126 63.100 0.043 0.000 0.800 2 P CB 0.000 31.723 31.700 0.038 0.000 0.726 3 L N 1.172 122.428 121.223 0.055 0.000 2.654 3 L HA 0.276 4.630 4.340 0.025 0.000 0.271 3 L C -0.140 176.784 176.870 0.089 0.000 1.169 3 L CA 0.197 55.075 54.840 0.063 0.000 0.947 3 L CB -0.539 41.551 42.059 0.051 0.000 1.232 3 L HN 0.623 nan 8.230 nan 0.000 0.486 4 C N 4.460 123.828 119.300 0.114 0.000 2.397 4 C HA 0.761 5.235 4.460 0.025 0.000 0.343 4 C C 0.728 175.818 174.990 0.167 0.000 1.188 4 C CA -0.143 58.972 59.018 0.161 0.000 1.992 4 C CB 1.114 28.978 27.740 0.206 0.000 2.358 4 C HN 0.976 nan 8.230 nan 0.000 0.518 5 T N 2.654 117.333 114.554 0.209 0.000 2.913 5 T HA 0.211 4.575 4.350 0.025 0.000 0.297 5 T C 0.954 175.767 174.700 0.187 0.000 1.029 5 T CA -0.467 61.774 62.100 0.235 0.000 1.104 5 T CB 0.782 69.872 68.868 0.371 0.000 0.964 5 T HN 0.659 nan 8.240 nan 0.000 0.532 6 L N 1.277 122.600 121.223 0.167 0.000 2.079 6 L HA 0.015 4.369 4.340 0.025 0.000 0.210 6 L C 2.917 179.822 176.870 0.059 0.000 1.081 6 L CA 1.759 56.655 54.840 0.093 0.000 0.752 6 L CB -0.779 41.331 42.059 0.085 0.000 0.896 6 L HN 0.878 nan 8.230 nan 0.000 0.433 7 R N -0.768 119.799 120.500 0.111 0.000 2.094 7 R HA -0.262 4.092 4.340 0.025 0.000 0.239 7 R C 2.401 178.608 176.300 -0.154 0.000 1.137 7 R CA 2.321 58.413 56.100 -0.013 0.000 0.943 7 R CB -0.433 29.878 30.300 0.019 0.000 0.850 7 R HN 0.614 nan 8.270 nan 0.000 0.433 8 Q N -0.219 119.536 119.800 -0.075 0.000 2.049 8 Q HA -0.178 4.177 4.340 0.025 0.000 0.198 8 Q C 2.233 178.092 176.000 -0.235 0.000 0.971 8 Q CA 1.685 57.391 55.803 -0.163 0.000 0.833 8 Q CB -0.150 28.619 28.738 0.052 0.000 0.896 8 Q HN 0.464 nan 8.270 nan 0.000 0.434 9 M N 0.230 119.784 119.600 -0.078 0.000 2.089 9 M HA -0.228 4.266 4.480 0.025 0.000 0.257 9 M C 1.679 177.911 176.300 -0.114 0.000 1.071 9 M CA 1.673 56.957 55.300 -0.028 0.000 1.096 9 M CB 0.000 32.659 32.600 0.098 0.000 1.330 9 M HN 0.337 nan 8.290 nan 0.000 0.403 10 L N -1.288 119.859 121.223 -0.126 0.000 2.270 10 L HA 0.049 4.404 4.340 0.025 0.000 0.210 10 L C 2.606 179.340 176.870 -0.227 0.000 1.104 10 L CA 0.708 55.443 54.840 -0.174 0.000 0.804 10 L CB -1.434 40.545 42.059 -0.133 0.000 0.937 10 L HN 0.506 nan 8.230 nan 0.000 0.450 11 G N 0.442 109.103 108.800 -0.230 0.000 2.574 11 G HA2 -0.290 3.684 3.960 0.025 0.000 0.220 11 G HA3 -0.290 3.684 3.960 0.025 0.000 0.220 11 G C 1.452 176.191 174.900 -0.268 0.000 1.173 11 G CA 0.757 45.702 45.100 -0.258 0.000 0.772 11 G HN 0.330 nan 8.290 nan 0.000 0.585 12 E N 0.702 120.717 120.200 -0.307 0.000 2.107 12 E HA -0.003 4.361 4.350 0.025 0.000 0.191 12 E C 3.004 179.381 176.600 -0.372 0.000 0.982 12 E CA 0.796 57.062 56.400 -0.224 0.000 0.809 12 E CB -0.407 29.109 29.700 -0.308 0.000 0.756 12 E HN 0.386 nan 8.360 nan 0.000 0.459 13 A N 1.922 124.335 122.820 -0.678 0.000 1.892 13 A HA -0.256 4.079 4.320 0.025 0.000 0.218 13 A C 2.232 179.405 177.584 -0.686 0.000 1.188 13 A CA 1.873 53.183 52.037 -1.211 0.000 0.631 13 A CB -0.564 18.018 19.000 -0.697 0.000 0.822 13 A HN 0.105 nan 8.150 nan 0.000 0.447 14 R N -0.303 119.961 120.500 -0.394 0.000 2.070 14 R HA -0.189 4.166 4.340 0.025 0.000 0.232 14 R C 2.379 178.540 176.300 -0.231 0.000 1.138 14 R CA 2.042 57.985 56.100 -0.261 0.000 0.936 14 R CB -0.334 29.843 30.300 -0.204 0.000 0.839 14 R HN 0.589 nan 8.270 nan 0.000 0.429 15 K N -0.305 119.953 120.400 -0.236 0.000 2.032 15 K HA -0.233 4.102 4.320 0.025 0.000 0.218 15 K C 1.532 177.955 176.600 -0.294 0.000 1.054 15 K CA 2.179 58.309 56.287 -0.261 0.000 0.941 15 K CB -0.276 32.058 32.500 -0.277 0.000 0.720 15 K HN 0.459 nan 8.250 nan 0.000 0.449 16 H N 0.107 119.093 119.070 -0.140 0.000 2.539 16 H HA 0.121 4.692 4.556 0.025 0.000 0.267 16 H C -0.082 175.260 175.328 0.022 0.000 0.982 16 H CA 0.516 56.573 56.048 0.015 0.000 1.146 16 H CB 0.348 30.240 29.762 0.216 0.000 1.382 16 H HN 0.261 nan 8.280 nan 0.000 0.577 17 K N 0.497 120.878 120.400 -0.032 0.000 3.096 17 K HA -0.225 4.110 4.320 0.025 0.000 0.266 17 K C -0.885 175.750 176.600 0.057 0.000 1.043 17 K CA 0.545 56.820 56.287 -0.021 0.000 0.758 17 K CB -1.871 30.641 32.500 0.021 0.000 1.260 17 K HN 0.461 nan 8.250 nan 0.000 0.481 18 Y N -2.304 117.980 120.300 -0.027 0.000 2.549 18 Y HA 0.745 5.310 4.550 0.024 0.000 0.339 18 Y C 0.452 176.325 175.900 -0.046 0.000 1.053 18 Y CA -1.047 57.036 58.100 -0.029 0.000 1.105 18 Y CB 1.530 39.937 38.460 -0.089 0.000 1.258 18 Y HN -0.041 nan 8.280 nan 0.000 0.478 19 G N 0.783 109.689 108.800 0.178 0.000 2.388 19 G HA2 0.549 4.524 3.960 0.025 0.000 0.330 19 G HA3 0.549 4.524 3.960 0.025 0.000 0.330 19 G C -1.786 173.196 174.900 0.137 0.000 1.142 19 G CA -1.011 44.092 45.100 0.006 0.000 0.908 19 G HN 0.652 nan 8.290 nan 0.000 0.473 20 V N 1.496 121.425 119.914 0.025 0.000 2.347 20 V HA 0.570 4.705 4.120 0.025 0.000 0.280 20 V C 1.101 177.145 176.094 -0.083 0.000 1.021 20 V CA -0.602 61.749 62.300 0.085 0.000 0.847 20 V CB 1.046 32.924 31.823 0.092 0.000 0.990 20 V HN 0.945 nan 8.190 nan 0.000 0.444 21 G N 3.606 112.429 108.800 0.037 0.000 2.432 21 G HA2 0.464 4.439 3.960 0.025 0.000 0.239 21 G HA3 0.464 4.439 3.960 0.025 0.000 0.239 21 G C 0.009 174.385 174.900 -0.873 0.000 1.291 21 G CA 0.309 45.184 45.100 -0.374 0.000 0.863 21 G HN 1.185 nan 8.290 nan 0.000 0.560 22 A N 1.925 124.209 122.820 -0.892 0.000 2.310 22 A HA 0.703 5.038 4.320 0.025 0.000 0.304 22 A C -1.133 176.141 177.584 -0.515 0.000 1.231 22 A CA -0.615 51.078 52.037 -0.572 0.000 0.799 22 A CB 0.656 19.463 19.000 -0.322 0.000 1.162 22 A HN 0.509 nan 8.150 nan 0.000 0.486 23 F N 1.496 121.484 119.950 0.063 0.000 2.402 23 F HA 0.355 4.896 4.527 0.023 0.000 0.355 23 F C 0.256 176.092 175.800 0.060 0.000 1.123 23 F CA -1.104 56.934 58.000 0.063 0.000 1.021 23 F CB 1.480 40.515 39.000 0.059 0.000 1.160 23 F HN 0.538 nan 8.300 nan 0.000 0.451 24 N N 1.944 120.788 118.700 0.240 0.000 2.483 24 N HA 0.439 5.194 4.740 0.025 0.000 0.264 24 N C -0.748 174.845 175.510 0.139 0.000 1.197 24 N CA -0.183 52.963 53.050 0.161 0.000 0.927 24 N CB 0.973 39.530 38.487 0.117 0.000 1.065 24 N HN 0.401 nan 8.380 nan 0.000 0.461 25 V N -0.343 119.641 119.914 0.116 0.000 2.864 25 V HA 0.604 4.739 4.120 0.025 0.000 0.314 25 V C 0.072 176.218 176.094 0.085 0.000 1.073 25 V CA -0.752 61.603 62.300 0.092 0.000 0.956 25 V CB 2.394 34.274 31.823 0.096 0.000 1.023 25 V HN 0.670 nan 8.190 nan 0.000 0.435 26 N N 1.377 120.123 118.700 0.077 0.000 2.149 26 N HA 0.103 4.858 4.740 0.025 0.000 0.229 26 N C -0.311 175.321 175.510 0.202 0.000 1.284 26 N CA 0.369 53.480 53.050 0.102 0.000 0.864 26 N CB 0.938 39.389 38.487 -0.061 0.000 1.169 26 N HN 0.941 nan 8.380 nan 0.000 0.478 27 N N -0.289 118.501 118.700 0.151 0.000 3.278 27 N HA 0.184 4.939 4.740 0.025 0.000 0.307 27 N C 0.490 176.059 175.510 0.099 0.000 1.551 27 N CA -0.660 52.481 53.050 0.153 0.000 0.794 27 N CB 0.667 39.257 38.487 0.172 0.000 1.770 27 N HN -0.241 nan 8.380 nan 0.000 0.612 28 M N -0.145 119.502 119.600 0.078 0.000 2.086 28 M HA -0.061 4.434 4.480 0.025 0.000 0.261 28 M C 0.753 177.079 176.300 0.043 0.000 1.067 28 M CA 1.979 57.314 55.300 0.059 0.000 1.116 28 M CB -0.206 32.421 32.600 0.044 0.000 1.348 28 M HN 0.638 nan 8.290 nan 0.000 0.407 29 E N 0.243 120.464 120.200 0.035 0.000 2.153 29 E HA -0.202 4.163 4.350 0.025 0.000 0.194 29 E C 1.981 178.589 176.600 0.014 0.000 0.988 29 E CA 1.393 57.804 56.400 0.018 0.000 0.811 29 E CB -0.099 29.609 29.700 0.013 0.000 0.746 29 E HN 0.643 nan 8.360 nan 0.000 0.466 30 Q N -0.166 119.649 119.800 0.025 0.000 2.049 30 Q HA -0.060 4.295 4.340 0.025 0.000 0.198 30 Q C 2.188 178.197 176.000 0.015 0.000 0.971 30 Q CA 1.008 56.819 55.803 0.014 0.000 0.833 30 Q CB -0.055 28.700 28.738 0.028 0.000 0.896 30 Q HN 0.315 nan 8.270 nan 0.000 0.434 31 I N 0.805 121.398 120.570 0.039 0.000 2.163 31 I HA -0.331 3.853 4.170 0.025 0.000 0.243 31 I C 2.411 178.548 176.117 0.033 0.000 1.085 31 I CA 1.374 62.702 61.300 0.046 0.000 1.347 31 I CB -0.288 37.750 38.000 0.064 0.000 1.044 31 I HN 0.245 nan 8.210 nan 0.000 0.408 32 Q N 0.436 120.255 119.800 0.031 0.000 2.135 32 Q HA -0.168 4.187 4.340 0.025 0.000 0.204 32 Q C 2.384 178.381 176.000 -0.006 0.000 0.981 32 Q CA 1.607 57.426 55.803 0.027 0.000 0.856 32 Q CB -0.431 28.321 28.738 0.023 0.000 0.902 32 Q HN 0.679 nan 8.270 nan 0.000 0.425 33 G N 0.388 109.172 108.800 -0.026 0.000 2.432 33 G HA2 -0.218 3.757 3.960 0.025 0.000 0.219 33 G HA3 -0.218 3.757 3.960 0.025 0.000 0.219 33 G C 1.277 176.113 174.900 -0.107 0.000 1.135 33 G CA 0.630 45.693 45.100 -0.062 0.000 0.767 33 G HN 0.156 nan 8.290 nan 0.000 0.550 34 I N 0.410 120.916 120.570 -0.106 0.000 2.188 34 I HA -0.019 4.166 4.170 0.025 0.000 0.237 34 I C 2.778 178.837 176.117 -0.096 0.000 1.073 34 I CA 0.756 61.963 61.300 -0.156 0.000 1.359 34 I CB -0.248 37.697 38.000 -0.091 0.000 1.083 34 I HN -0.000 nan 8.210 nan 0.000 0.412 35 M N 0.254 119.827 119.600 -0.046 0.000 2.116 35 M HA -0.294 4.200 4.480 0.025 0.000 0.255 35 M C 2.283 178.492 176.300 -0.153 0.000 1.075 35 M CA 1.741 56.990 55.300 -0.085 0.000 1.087 35 M CB -1.373 31.227 32.600 -0.001 0.000 1.340 35 M HN 0.115 nan 8.290 nan 0.000 0.402 36 K N 0.275 120.621 120.400 -0.089 0.000 2.001 36 K HA -0.135 4.200 4.320 0.025 0.000 0.214 36 K C 1.936 178.474 176.600 -0.103 0.000 1.050 36 K CA 2.226 58.464 56.287 -0.082 0.000 0.934 36 K CB -0.641 31.826 32.500 -0.054 0.000 0.718 36 K HN 0.274 nan 8.250 nan 0.000 0.443 37 A N 0.119 122.874 122.820 -0.109 0.000 1.883 37 A HA -0.151 4.184 4.320 0.025 0.000 0.217 37 A C 2.340 179.872 177.584 -0.086 0.000 1.186 37 A CA 2.364 54.336 52.037 -0.108 0.000 0.624 37 A CB -1.096 17.811 19.000 -0.155 0.000 0.822 37 A HN 0.345 nan 8.150 nan 0.000 0.444 38 V N -2.834 117.033 119.914 -0.078 0.000 2.719 38 V HA -0.067 4.068 4.120 0.025 0.000 0.252 38 V C 2.117 178.158 176.094 -0.089 0.000 1.065 38 V CA 1.687 63.961 62.300 -0.044 0.000 1.086 38 V CB -0.910 30.926 31.823 0.021 0.000 0.700 38 V HN 0.181 nan 8.190 nan 0.000 0.467 39 V N 0.540 120.356 119.914 -0.164 0.000 2.295 39 V HA -0.295 3.839 4.120 0.025 0.000 0.246 39 V C 2.804 178.833 176.094 -0.108 0.000 1.049 39 V CA 2.634 64.819 62.300 -0.193 0.000 1.024 39 V CB -0.822 30.798 31.823 -0.338 0.000 0.648 39 V HN 0.664 nan 8.190 nan 0.000 0.447 40 Q N -0.175 119.570 119.800 -0.091 0.000 2.077 40 Q HA -0.192 4.163 4.340 0.025 0.000 0.206 40 Q C 1.737 177.702 176.000 -0.059 0.000 0.989 40 Q CA 1.778 57.543 55.803 -0.064 0.000 0.853 40 Q CB -0.074 28.628 28.738 -0.059 0.000 0.907 40 Q HN 0.634 nan 8.270 nan 0.000 0.418 41 L N 0.354 121.542 121.223 -0.059 0.000 2.685 41 L HA 0.196 4.550 4.340 0.025 0.000 0.233 41 L C -0.067 176.769 176.870 -0.057 0.000 1.173 41 L CA -0.215 54.593 54.840 -0.053 0.000 0.961 41 L CB 0.104 42.139 42.059 -0.042 0.000 1.217 41 L HN 0.064 nan 8.230 nan 0.000 0.478 42 K N 0.701 121.063 120.400 -0.062 0.000 3.213 42 K HA -0.204 4.130 4.320 0.025 0.000 0.266 42 K C 0.322 176.891 176.600 -0.053 0.000 0.911 42 K CA 0.449 56.697 56.287 -0.065 0.000 0.684 42 K CB -1.093 31.362 32.500 -0.075 0.000 1.402 42 K HN 0.347 nan 8.250 nan 0.000 0.465 43 S N 0.736 116.420 115.700 -0.026 0.000 2.525 43 S HA 0.494 4.979 4.470 0.025 0.000 0.290 43 S C -2.229 172.398 174.600 0.045 0.000 1.152 43 S CA -1.893 56.317 58.200 0.017 0.000 1.072 43 S CB 0.974 64.206 63.200 0.053 0.000 1.027 43 S HN 0.067 nan 8.310 nan 0.000 0.500 44 P HA 0.181 nan 4.420 nan 0.000 0.270 44 P C -0.941 176.442 177.300 0.138 0.000 1.223 44 P CA -0.298 62.877 63.100 0.124 0.000 0.785 44 P CB 0.656 32.492 31.700 0.226 0.000 0.923 45 V N 2.812 122.802 119.914 0.128 0.000 2.888 45 V HA 0.409 4.543 4.120 0.025 0.000 0.309 45 V C -0.654 175.501 176.094 0.102 0.000 1.114 45 V CA -0.979 61.406 62.300 0.142 0.000 0.940 45 V CB 1.972 33.892 31.823 0.162 0.000 1.021 45 V HN 0.288 nan 8.190 nan 0.000 0.426 46 I N 6.800 127.405 120.570 0.057 0.000 2.312 46 I HA 0.413 4.597 4.170 0.025 0.000 0.290 46 I C -0.399 175.758 176.117 0.067 0.000 1.008 46 I CA -0.164 61.149 61.300 0.022 0.000 1.226 46 I CB 1.318 39.275 38.000 -0.071 0.000 1.371 46 I HN 0.360 nan 8.210 nan 0.000 0.468 47 L N 7.666 128.936 121.223 0.078 0.000 2.264 47 L HA 0.422 4.777 4.340 0.025 0.000 0.289 47 L C -0.219 176.694 176.870 0.070 0.000 1.044 47 L CA -0.515 54.380 54.840 0.093 0.000 0.807 47 L CB 0.878 42.970 42.059 0.055 0.000 1.192 47 L HN 0.623 nan 8.230 nan 0.000 0.425 48 Q N 2.656 122.529 119.800 0.121 0.000 2.365 48 Q HA 0.671 5.025 4.340 0.025 0.000 0.269 48 Q C -1.430 174.667 176.000 0.162 0.000 1.061 48 Q CA -0.878 55.025 55.803 0.168 0.000 0.816 48 Q CB 2.265 31.173 28.738 0.282 0.000 1.325 48 Q HN 0.491 nan 8.270 nan 0.000 0.446 49 C N 1.915 121.339 119.300 0.207 0.000 2.340 49 C HA 0.633 5.107 4.460 0.025 0.000 0.323 49 C C 0.557 175.676 174.990 0.215 0.000 1.260 49 C CA -0.806 58.348 59.018 0.226 0.000 1.464 49 C CB 0.514 28.442 27.740 0.313 0.000 2.156 49 C HN 0.956 nan 8.230 nan 0.000 0.476 50 S N 2.776 118.567 115.700 0.152 0.000 2.589 50 S HA 0.214 4.698 4.470 0.025 0.000 0.265 50 S C 1.020 175.679 174.600 0.099 0.000 1.342 50 S CA -0.309 57.963 58.200 0.120 0.000 1.005 50 S CB 0.644 63.884 63.200 0.068 0.000 0.909 50 S HN 0.742 nan 8.310 nan 0.000 0.555 51 R N 1.165 121.707 120.500 0.069 0.000 2.139 51 R HA -0.036 4.319 4.340 0.025 0.000 0.243 51 R C 2.458 178.793 176.300 0.058 0.000 1.145 51 R CA 1.566 57.694 56.100 0.047 0.000 0.976 51 R CB -1.126 29.192 30.300 0.029 0.000 0.866 51 R HN 0.861 nan 8.270 nan 0.000 0.449 52 G N 0.480 109.309 108.800 0.049 0.000 2.404 52 G HA2 -0.250 3.725 3.960 0.025 0.000 0.215 52 G HA3 -0.250 3.725 3.960 0.025 0.000 0.215 52 G C 1.585 176.541 174.900 0.093 0.000 1.174 52 G CA 0.676 45.807 45.100 0.052 0.000 0.780 52 G HN 0.399 nan 8.290 nan 0.000 0.537 53 A N 0.831 123.700 122.820 0.082 0.000 1.915 53 A HA -0.119 4.215 4.320 0.025 0.000 0.220 53 A C 2.454 180.161 177.584 0.206 0.000 1.198 53 A CA 1.824 53.941 52.037 0.133 0.000 0.647 53 A CB -0.573 18.504 19.000 0.127 0.000 0.825 53 A HN 0.385 nan 8.150 nan 0.000 0.456 54 L N -1.123 120.202 121.223 0.170 0.000 2.093 54 L HA -0.141 4.214 4.340 0.025 0.000 0.208 54 L C 2.610 179.567 176.870 0.145 0.000 1.085 54 L CA 1.722 56.658 54.840 0.161 0.000 0.755 54 L CB -0.408 41.716 42.059 0.109 0.000 0.904 54 L HN 0.438 nan 8.230 nan 0.000 0.435 55 K N -0.239 120.241 120.400 0.133 0.000 2.025 55 K HA -0.242 4.093 4.320 0.025 0.000 0.207 55 K C 2.347 179.040 176.600 0.154 0.000 1.049 55 K CA 1.569 57.928 56.287 0.120 0.000 0.933 55 K CB -0.232 32.328 32.500 0.100 0.000 0.714 55 K HN 0.150 nan 8.250 nan 0.000 0.438 56 Y N 1.425 121.756 120.300 0.052 0.000 2.181 56 Y HA -0.182 4.382 4.550 0.022 0.000 0.288 56 Y C 1.958 177.890 175.900 0.053 0.000 1.146 56 Y CA 2.032 60.158 58.100 0.043 0.000 1.164 56 Y CB -0.142 38.341 38.460 0.037 0.000 0.982 56 Y HN 0.134 nan 8.280 nan 0.000 0.515 57 S N -0.915 114.888 115.700 0.172 0.000 2.660 57 S HA 0.061 4.546 4.470 0.025 0.000 0.227 57 S C 0.186 174.924 174.600 0.229 0.000 0.948 57 S CA 0.311 58.587 58.200 0.126 0.000 0.948 57 S CB -0.487 62.858 63.200 0.241 0.000 0.779 57 S HN 0.529 nan 8.310 nan 0.000 0.487 58 D N 1.075 121.571 120.400 0.160 0.000 2.860 58 D HA -0.300 4.355 4.640 0.025 0.000 0.229 58 D C 0.842 177.230 176.300 0.146 0.000 1.169 58 D CA 1.293 55.395 54.000 0.170 0.000 0.737 58 D CB -1.543 39.396 40.800 0.232 0.000 1.080 58 D HN 0.630 nan 8.370 nan 0.000 0.424 59 M N -2.440 117.250 119.600 0.150 0.000 2.813 59 M HA -0.370 4.125 4.480 0.025 0.000 0.143 59 M C 1.446 177.814 176.300 0.113 0.000 0.703 59 M CA 2.105 57.477 55.300 0.120 0.000 0.548 59 M CB -1.560 31.080 32.600 0.066 0.000 2.012 59 M HN 0.230 nan 8.290 nan 0.000 0.256 60 I N 0.212 120.802 120.570 0.033 0.000 2.394 60 I HA -0.227 3.958 4.170 0.025 0.000 0.251 60 I C 2.061 178.144 176.117 -0.057 0.000 1.136 60 I CA 2.155 63.422 61.300 -0.055 0.000 1.425 60 I CB -0.574 37.318 38.000 -0.179 0.000 1.079 60 I HN 0.398 nan 8.210 nan 0.000 0.425 61 Y N -0.201 120.129 120.300 0.050 0.000 2.181 61 Y HA -0.260 4.289 4.550 -0.000 0.000 0.288 61 Y C 2.343 178.283 175.900 0.066 0.000 1.146 61 Y CA 1.161 59.289 58.100 0.046 0.000 1.164 61 Y CB -0.655 37.820 38.460 0.026 0.000 0.982 61 Y HN 0.082 nan 8.280 nan 0.000 0.515 62 L N 0.719 122.085 121.223 0.238 0.000 2.056 62 L HA -0.173 4.182 4.340 0.025 0.000 0.207 62 L C 2.352 179.311 176.870 0.148 0.000 1.078 62 L CA 1.678 56.632 54.840 0.190 0.000 0.749 62 L CB -1.116 41.072 42.059 0.215 0.000 0.901 62 L HN 0.194 nan 8.230 nan 0.000 0.433 63 K N -0.561 119.932 120.400 0.154 0.000 2.000 63 K HA -0.246 4.088 4.320 0.025 0.000 0.218 63 K C 2.113 178.760 176.600 0.078 0.000 1.053 63 K CA 1.709 58.073 56.287 0.128 0.000 0.946 63 K CB -0.058 32.514 32.500 0.121 0.000 0.723 63 K HN 0.090 nan 8.250 nan 0.000 0.446 64 K N 0.821 121.256 120.400 0.060 0.000 2.063 64 K HA -0.147 4.188 4.320 0.025 0.000 0.208 64 K C 2.292 178.927 176.600 0.058 0.000 1.048 64 K CA 1.436 57.749 56.287 0.043 0.000 0.928 64 K CB -0.492 32.021 32.500 0.021 0.000 0.713 64 K HN 0.297 nan 8.250 nan 0.000 0.442 65 L N 0.391 121.664 121.223 0.084 0.000 2.042 65 L HA -0.275 4.080 4.340 0.025 0.000 0.210 65 L C 2.765 179.671 176.870 0.060 0.000 1.076 65 L CA 1.170 56.057 54.840 0.079 0.000 0.749 65 L CB -0.572 41.547 42.059 0.101 0.000 0.893 65 L HN 0.180 nan 8.230 nan 0.000 0.432 66 C N -0.170 119.162 119.300 0.054 0.000 2.446 66 C HA -0.122 4.353 4.460 0.025 0.000 0.277 66 C C 2.626 177.633 174.990 0.027 0.000 1.275 66 C CA 0.540 59.576 59.018 0.029 0.000 1.727 66 C CB -0.781 26.952 27.740 -0.011 0.000 2.010 66 C HN 0.520 nan 8.230 nan 0.000 0.486 67 E N 1.170 121.388 120.200 0.029 0.000 2.171 67 E HA -0.215 4.149 4.350 0.025 0.000 0.197 67 E C 2.284 178.894 176.600 0.016 0.000 0.997 67 E CA 1.471 57.885 56.400 0.023 0.000 0.810 67 E CB -0.304 29.410 29.700 0.023 0.000 0.738 67 E HN 0.725 nan 8.360 nan 0.000 0.467 68 A N 1.438 124.269 122.820 0.019 0.000 1.929 68 A HA 0.042 4.376 4.320 0.025 0.000 0.216 68 A C 2.373 179.953 177.584 -0.006 0.000 1.176 68 A CA 1.363 53.403 52.037 0.004 0.000 0.628 68 A CB -0.306 18.703 19.000 0.015 0.000 0.816 68 A HN 0.273 nan 8.150 nan 0.000 0.444 69 A N -0.571 122.270 122.820 0.035 0.000 1.970 69 A HA 0.155 4.490 4.320 0.025 0.000 0.216 69 A C 2.089 179.731 177.584 0.096 0.000 1.170 69 A CA 1.073 53.166 52.037 0.092 0.000 0.645 69 A CB -0.414 18.658 19.000 0.119 0.000 0.816 69 A HN 0.438 nan 8.150 nan 0.000 0.447 70 L N -0.844 120.410 121.223 0.051 0.000 2.072 70 L HA -0.144 4.211 4.340 0.025 0.000 0.205 70 L C 2.628 179.507 176.870 0.015 0.000 1.079 70 L CA 1.779 56.645 54.840 0.044 0.000 0.752 70 L CB -0.278 41.799 42.059 0.031 0.000 0.906 70 L HN 0.647 nan 8.230 nan 0.000 0.436 71 E N 0.525 120.717 120.200 -0.014 0.000 2.072 71 E HA -0.258 4.106 4.350 0.025 0.000 0.190 71 E C 2.209 178.751 176.600 -0.097 0.000 0.982 71 E CA 0.989 57.366 56.400 -0.038 0.000 0.803 71 E CB 0.066 29.748 29.700 -0.031 0.000 0.755 71 E HN 0.231 nan 8.360 nan 0.000 0.453 72 K N -0.561 119.730 120.400 -0.182 0.000 2.147 72 K HA -0.117 4.218 4.320 0.025 0.000 0.205 72 K C 0.082 176.334 176.600 -0.580 0.000 1.049 72 K CA 1.028 57.064 56.287 -0.418 0.000 0.936 72 K CB 0.103 32.252 32.500 -0.584 0.000 0.722 72 K HN 0.268 nan 8.250 nan 0.000 0.446 73 H N -0.360 118.711 119.070 0.001 0.000 2.448 73 H HA 0.173 4.749 4.556 0.033 0.000 0.237 73 H C -2.251 173.076 175.328 -0.003 0.000 1.391 73 H CA -1.971 54.076 56.048 -0.002 0.000 1.477 73 H CB 1.494 31.257 29.762 0.001 0.000 1.520 73 H HN 0.180 nan 8.280 nan 0.000 0.502 74 P HA -0.009 nan 4.420 nan 0.000 0.241 74 P C 0.844 178.164 177.300 0.033 0.000 1.191 74 P CA 0.500 63.624 63.100 0.039 0.000 0.771 74 P CB 0.679 32.388 31.700 0.014 0.000 0.929 75 D N -0.235 120.190 120.400 0.042 0.000 2.234 75 D HA 0.023 4.677 4.640 0.025 0.000 0.205 75 D C 0.722 177.014 176.300 -0.013 0.000 0.962 75 D CA 0.664 54.669 54.000 0.008 0.000 0.855 75 D CB -0.222 40.582 40.800 0.007 0.000 0.951 75 D HN 0.208 nan 8.370 nan 0.000 0.500 76 I N 1.668 122.247 120.570 0.016 0.000 2.395 76 I HA 0.172 4.357 4.170 0.025 0.000 0.289 76 I C -2.237 173.886 176.117 0.009 0.000 1.023 76 I CA -2.088 59.211 61.300 -0.002 0.000 1.350 76 I CB 1.363 39.362 38.000 -0.002 0.000 1.409 76 I HN -0.269 nan 8.210 nan 0.000 0.507 77 P HA 0.251 nan 4.420 nan 0.000 0.271 77 P C -0.862 176.491 177.300 0.088 0.000 1.233 77 P CA 0.206 63.335 63.100 0.048 0.000 0.764 77 P CB 0.242 31.982 31.700 0.067 0.000 0.825 78 I N 3.330 123.953 120.570 0.089 0.000 2.478 78 I HA 0.296 4.480 4.170 0.025 0.000 0.287 78 I C -0.324 175.839 176.117 0.078 0.000 1.042 78 I CA -0.785 60.563 61.300 0.081 0.000 1.067 78 I CB 1.815 39.856 38.000 0.068 0.000 1.233 78 I HN 0.321 nan 8.210 nan 0.000 0.431 79 C N 8.223 127.569 119.300 0.076 0.000 2.298 79 C HA 0.598 5.073 4.460 0.025 0.000 0.323 79 C C -0.166 174.844 174.990 0.033 0.000 1.284 79 C CA -0.500 58.562 59.018 0.074 0.000 1.577 79 C CB -0.046 27.748 27.740 0.090 0.000 2.249 79 C HN 0.585 nan 8.230 nan 0.000 0.497 80 I N 6.243 126.798 120.570 -0.024 0.000 2.312 80 I HA 0.306 4.490 4.170 0.025 0.000 0.290 80 I C -0.029 176.010 176.117 -0.130 0.000 1.008 80 I CA 0.213 61.385 61.300 -0.213 0.000 1.226 80 I CB 0.522 38.245 38.000 -0.462 0.000 1.371 80 I HN 0.807 nan 8.210 nan 0.000 0.468 81 H N 5.927 124.920 119.070 -0.128 0.000 2.538 81 H HA 0.511 5.081 4.556 0.023 0.000 0.353 81 H C -1.201 174.346 175.328 0.365 0.000 1.109 81 H CA -0.770 55.366 56.048 0.146 0.000 1.192 81 H CB 1.890 31.706 29.762 0.089 0.000 1.555 81 H HN 0.495 nan 8.280 nan 0.000 0.518 82 L N 4.356 125.579 121.223 -0.001 0.000 2.315 82 L HA 0.230 4.585 4.340 0.025 0.000 0.283 82 L C -0.545 176.074 176.870 -0.419 0.000 1.089 82 L CA -0.100 54.723 54.840 -0.029 0.000 0.833 82 L CB 0.219 42.230 42.059 -0.080 0.000 1.170 82 L HN 0.727 nan 8.230 nan 0.000 0.442 83 D N 4.413 124.785 120.400 -0.047 0.000 2.277 83 D HA 0.175 4.830 4.640 0.025 0.000 0.249 83 D C -0.091 176.329 176.300 0.200 0.000 1.134 83 D CA 0.544 54.610 54.000 0.111 0.000 0.863 83 D CB 0.235 41.188 40.800 0.254 0.000 1.143 83 D HN 0.612 nan 8.370 nan 0.000 0.458 84 H N 1.768 120.925 119.070 0.146 0.000 2.748 84 H HA -0.127 4.444 4.556 0.023 0.000 0.322 84 H C 0.469 175.840 175.328 0.071 0.000 1.208 84 H CA 0.733 56.865 56.048 0.141 0.000 1.151 84 H CB -1.360 28.493 29.762 0.152 0.000 1.505 84 H HN 0.514 nan 8.280 nan 0.000 0.429 85 G N 1.324 110.187 108.800 0.105 0.000 2.380 85 G HA2 0.129 4.104 3.960 0.025 0.000 0.242 85 G HA3 0.129 4.104 3.960 0.025 0.000 0.242 85 G C 1.054 176.006 174.900 0.087 0.000 1.298 85 G CA 0.291 45.429 45.100 0.064 0.000 0.878 85 G HN 0.493 nan 8.290 nan 0.000 0.542 86 D N -0.109 120.333 120.400 0.070 0.000 2.355 86 D HA 0.028 4.683 4.640 0.025 0.000 0.206 86 D C 1.148 177.483 176.300 0.059 0.000 1.010 86 D CA 0.896 54.941 54.000 0.076 0.000 0.875 86 D CB 0.099 40.933 40.800 0.058 0.000 0.966 86 D HN 0.527 nan 8.370 nan 0.000 0.512 87 T N -3.112 111.458 114.554 0.027 0.000 2.868 87 T HA 0.334 4.698 4.350 0.025 0.000 0.306 87 T C 0.551 175.237 174.700 -0.024 0.000 1.224 87 T CA -0.836 61.263 62.100 -0.000 0.000 1.012 87 T CB 1.582 70.443 68.868 -0.012 0.000 1.221 87 T HN -0.116 nan 8.240 nan 0.000 0.499 88 L N 0.808 121.999 121.223 -0.053 0.000 2.129 88 L HA 0.035 4.389 4.340 0.025 0.000 0.212 88 L C 2.407 179.211 176.870 -0.111 0.000 1.087 88 L CA 2.153 56.937 54.840 -0.095 0.000 0.757 88 L CB -1.001 40.970 42.059 -0.147 0.000 0.896 88 L HN 0.938 nan 8.230 nan 0.000 0.434 89 E N -0.412 119.736 120.200 -0.087 0.000 2.031 89 E HA -0.195 4.170 4.350 0.025 0.000 0.193 89 E C 2.366 178.928 176.600 -0.063 0.000 0.994 89 E CA 1.755 58.106 56.400 -0.081 0.000 0.800 89 E CB -0.368 29.297 29.700 -0.059 0.000 0.752 89 E HN 0.682 nan 8.360 nan 0.000 0.447 90 S N -0.775 114.896 115.700 -0.048 0.000 2.402 90 S HA -0.092 4.393 4.470 0.025 0.000 0.229 90 S C 2.192 176.748 174.600 -0.073 0.000 1.021 90 S CA 1.021 59.189 58.200 -0.054 0.000 0.974 90 S CB -0.579 62.600 63.200 -0.035 0.000 0.800 90 S HN 0.115 nan 8.310 nan 0.000 0.484 91 V N 2.342 122.229 119.914 -0.046 0.000 2.332 91 V HA -0.195 3.940 4.120 0.025 0.000 0.248 91 V C 2.745 178.853 176.094 0.023 0.000 1.055 91 V CA 2.048 64.337 62.300 -0.017 0.000 1.038 91 V CB -0.670 31.171 31.823 0.029 0.000 0.651 91 V HN 0.519 nan 8.190 nan 0.000 0.450 92 K N -0.697 119.721 120.400 0.030 0.000 2.002 92 K HA -0.203 4.131 4.320 0.025 0.000 0.209 92 K C 2.238 178.850 176.600 0.020 0.000 1.048 92 K CA 1.859 58.206 56.287 0.100 0.000 0.930 92 K CB -0.340 32.143 32.500 -0.029 0.000 0.714 92 K HN 0.356 nan 8.250 nan 0.000 0.438 93 M N 0.710 120.280 119.600 -0.049 0.000 2.144 93 M HA -0.191 4.304 4.480 0.025 0.000 0.260 93 M C 1.996 178.191 176.300 -0.175 0.000 1.067 93 M CA 1.885 57.134 55.300 -0.084 0.000 1.095 93 M CB -0.226 32.324 32.600 -0.082 0.000 1.365 93 M HN 0.167 nan 8.290 nan 0.000 0.406 94 A N 0.433 123.075 122.820 -0.296 0.000 1.930 94 A HA -0.044 4.290 4.320 0.025 0.000 0.215 94 A C 1.830 179.171 177.584 -0.405 0.000 1.176 94 A CA 0.728 52.351 52.037 -0.690 0.000 0.632 94 A CB -0.461 17.973 19.000 -0.942 0.000 0.819 94 A HN 0.499 nan 8.150 nan 0.000 0.445 95 I N 1.094 121.583 120.570 -0.135 0.000 2.142 95 I HA -0.204 3.981 4.170 0.025 0.000 0.240 95 I C 1.684 177.814 176.117 0.023 0.000 1.078 95 I CA 1.494 62.793 61.300 -0.002 0.000 1.343 95 I CB -1.532 36.486 38.000 0.030 0.000 1.046 95 I HN 0.281 nan 8.210 nan 0.000 0.405 96 D N 0.665 121.073 120.400 0.013 0.000 2.221 96 D HA -0.133 4.522 4.640 0.025 0.000 0.204 96 D C 2.210 178.532 176.300 0.036 0.000 0.982 96 D CA 0.842 54.857 54.000 0.025 0.000 0.857 96 D CB -0.127 40.685 40.800 0.020 0.000 0.934 96 D HN 0.327 nan 8.370 nan 0.000 0.475 97 L N -0.442 120.799 121.223 0.031 0.000 2.610 97 L HA 0.084 4.439 4.340 0.025 0.000 0.232 97 L C 1.452 178.455 176.870 0.221 0.000 1.149 97 L CA 0.433 55.341 54.840 0.114 0.000 0.872 97 L CB -0.220 41.912 42.059 0.121 0.000 0.992 97 L HN 0.107 nan 8.230 nan 0.000 0.447 98 G N -0.481 108.435 108.800 0.193 0.000 2.132 98 G HA2 -0.289 3.686 3.960 0.025 0.000 0.234 98 G HA3 -0.289 3.686 3.960 0.025 0.000 0.234 98 G C 0.238 175.317 174.900 0.299 0.000 0.989 98 G CA -0.527 44.690 45.100 0.196 0.000 0.676 98 G HN 0.239 nan 8.290 nan 0.000 0.522 99 F N 1.115 121.094 119.950 0.048 0.000 2.506 99 F HA 0.310 4.851 4.527 0.024 0.000 0.351 99 F C 1.906 177.749 175.800 0.072 0.000 1.136 99 F CA 0.227 58.265 58.000 0.064 0.000 1.298 99 F CB 1.050 40.084 39.000 0.057 0.000 1.145 99 F HN 0.215 nan 8.300 nan 0.000 0.593 100 S N 0.060 115.899 115.700 0.232 0.000 2.556 100 S HA 0.187 4.672 4.470 0.025 0.000 0.216 100 S C 0.119 174.859 174.600 0.232 0.000 0.970 100 S CA -0.025 58.287 58.200 0.188 0.000 0.912 100 S CB 0.266 63.550 63.200 0.140 0.000 0.790 100 S HN 0.515 nan 8.310 nan 0.000 0.504 101 S N 0.095 115.971 115.700 0.293 0.000 2.552 101 S HA 0.632 5.117 4.470 0.025 0.000 0.272 101 S C -1.304 173.474 174.600 0.298 0.000 1.150 101 S CA -0.158 58.242 58.200 0.334 0.000 0.849 101 S CB 1.241 64.693 63.200 0.419 0.000 1.113 101 S HN 1.061 nan 8.310 nan 0.000 0.458 102 V N 1.289 121.331 119.914 0.214 0.000 3.078 102 V HA 0.788 4.923 4.120 0.025 0.000 0.311 102 V C -0.774 175.362 176.094 0.070 0.000 1.138 102 V CA -0.942 61.372 62.300 0.023 0.000 1.007 102 V CB 1.981 33.824 31.823 0.033 0.000 1.045 102 V HN 1.033 nan 8.190 nan 0.000 0.432 103 M N 3.882 123.447 119.600 -0.058 0.000 2.243 103 M HA 0.672 5.167 4.480 0.025 0.000 0.324 103 M C -1.847 174.481 176.300 0.045 0.000 1.031 103 M CA -0.820 54.532 55.300 0.087 0.000 0.949 103 M CB 1.581 34.270 32.600 0.148 0.000 1.615 103 M HN 0.903 nan 8.290 nan 0.000 0.430 104 I N 5.212 125.821 120.570 0.064 0.000 2.312 104 I HA 0.313 4.498 4.170 0.025 0.000 0.290 104 I C -0.989 175.171 176.117 0.071 0.000 1.008 104 I CA 0.162 61.498 61.300 0.060 0.000 1.226 104 I CB 0.915 38.944 38.000 0.049 0.000 1.371 104 I HN 0.586 nan 8.210 nan 0.000 0.468 105 D N 6.579 127.031 120.400 0.087 0.000 2.485 105 D HA 0.469 5.124 4.640 0.025 0.000 0.229 105 D C 0.074 176.464 176.300 0.150 0.000 1.101 105 D CA -0.178 53.884 54.000 0.103 0.000 0.906 105 D CB 1.241 42.144 40.800 0.172 0.000 1.019 105 D HN 0.622 nan 8.370 nan 0.000 0.516 106 A N 2.398 125.299 122.820 0.136 0.000 2.503 106 A HA 0.092 4.426 4.320 0.025 0.000 0.263 106 A C 1.819 179.494 177.584 0.152 0.000 1.258 106 A CA 0.291 52.455 52.037 0.211 0.000 0.936 106 A CB -0.184 18.936 19.000 0.200 0.000 1.070 106 A HN 0.458 nan 8.150 nan 0.000 0.522 107 S N -0.148 115.582 115.700 0.049 0.000 2.461 107 S HA -0.265 4.219 4.470 0.025 0.000 0.246 107 S C 1.441 175.935 174.600 -0.177 0.000 1.007 107 S CA 1.691 59.826 58.200 -0.109 0.000 0.976 107 S CB -0.901 62.181 63.200 -0.197 0.000 0.763 107 S HN 0.737 nan 8.310 nan 0.000 0.508 108 H N -0.062 118.968 119.070 -0.068 0.000 2.547 108 H HA 0.193 4.764 4.556 0.024 0.000 0.272 108 H C 0.416 175.641 175.328 -0.172 0.000 0.971 108 H CA 0.500 56.466 56.048 -0.137 0.000 1.245 108 H CB -0.049 29.595 29.762 -0.198 0.000 1.440 108 H HN 0.529 nan 8.280 nan 0.000 0.540 109 H N 1.353 120.491 119.070 0.112 0.000 2.607 109 H HA 0.134 4.704 4.556 0.024 0.000 0.367 109 H C -1.829 173.533 175.328 0.057 0.000 1.181 109 H CA -1.737 54.355 56.048 0.072 0.000 1.402 109 H CB 0.385 30.181 29.762 0.056 0.000 1.474 109 H HN 0.120 nan 8.280 nan 0.000 0.596 110 P HA -0.096 nan 4.420 nan 0.000 0.270 110 P C 0.981 178.396 177.300 0.192 0.000 1.227 110 P CA -0.041 63.157 63.100 0.163 0.000 0.788 110 P CB 0.407 32.192 31.700 0.141 0.000 0.926 111 F N 1.350 121.343 119.950 0.071 0.000 2.115 111 F HA -0.305 4.237 4.527 0.025 0.000 0.300 111 F C 1.614 177.492 175.800 0.131 0.000 1.092 111 F CA 2.013 60.072 58.000 0.098 0.000 1.245 111 F CB -0.219 38.828 39.000 0.078 0.000 0.995 111 F HN 0.268 nan 8.300 nan 0.000 0.481 112 D N -0.516 119.985 120.400 0.169 0.000 2.162 112 D HA -0.142 4.512 4.640 0.025 0.000 0.203 112 D C 1.978 178.259 176.300 -0.032 0.000 0.967 112 D CA 1.229 55.263 54.000 0.057 0.000 0.840 112 D CB -0.244 40.644 40.800 0.146 0.000 0.972 112 D HN 0.386 nan 8.370 nan 0.000 0.482 113 E N 1.435 121.640 120.200 0.008 0.000 2.072 113 E HA -0.154 4.210 4.350 0.025 0.000 0.191 113 E C 1.809 178.387 176.600 -0.037 0.000 0.985 113 E CA 0.682 57.062 56.400 -0.034 0.000 0.801 113 E CB -0.178 29.506 29.700 -0.028 0.000 0.750 113 E HN 0.014 nan 8.360 nan 0.000 0.452 114 N N 0.102 118.819 118.700 0.028 0.000 2.021 114 N HA -0.180 4.575 4.740 0.025 0.000 0.198 114 N C 1.807 177.343 175.510 0.043 0.000 1.041 114 N CA 2.048 55.144 53.050 0.076 0.000 0.862 114 N CB -0.529 38.006 38.487 0.080 0.000 1.048 114 N HN 0.140 nan 8.380 nan 0.000 0.427 115 V N 1.659 121.506 119.914 -0.111 0.000 2.343 115 V HA -0.178 3.956 4.120 0.025 0.000 0.247 115 V C 2.740 178.706 176.094 -0.213 0.000 1.051 115 V CA 1.708 63.823 62.300 -0.309 0.000 1.036 115 V CB -0.566 30.970 31.823 -0.479 0.000 0.654 115 V HN 0.366 nan 8.190 nan 0.000 0.451 116 R N 0.030 120.446 120.500 -0.139 0.000 2.127 116 R HA -0.184 4.171 4.340 0.025 0.000 0.228 116 R C 2.349 178.589 176.300 -0.100 0.000 1.125 116 R CA 2.407 58.443 56.100 -0.107 0.000 0.904 116 R CB -0.540 29.709 30.300 -0.085 0.000 0.831 116 R HN 0.410 nan 8.270 nan 0.000 0.431 117 I N 0.469 120.987 120.570 -0.086 0.000 2.229 117 I HA -0.348 3.837 4.170 0.025 0.000 0.250 117 I C 2.195 178.281 176.117 -0.051 0.000 1.096 117 I CA 1.846 63.106 61.300 -0.068 0.000 1.358 117 I CB -0.259 37.708 38.000 -0.055 0.000 1.047 117 I HN 0.396 nan 8.210 nan 0.000 0.422 118 T N -0.149 114.372 114.554 -0.054 0.000 2.809 118 T HA -0.099 4.266 4.350 0.025 0.000 0.260 118 T C 1.898 176.522 174.700 -0.127 0.000 1.039 118 T CA 0.813 62.877 62.100 -0.061 0.000 1.141 118 T CB -0.056 68.795 68.868 -0.029 0.000 0.869 118 T HN 0.268 nan 8.240 nan 0.000 0.437 119 K N 1.053 121.354 120.400 -0.165 0.000 2.074 119 K HA -0.170 4.165 4.320 0.025 0.000 0.209 119 K C 2.385 178.914 176.600 -0.117 0.000 1.048 119 K CA 1.334 57.525 56.287 -0.159 0.000 0.926 119 K CB -0.167 32.245 32.500 -0.146 0.000 0.713 119 K HN 0.424 nan 8.250 nan 0.000 0.444 120 E N 0.515 120.660 120.200 -0.092 0.000 2.070 120 E HA -0.212 4.153 4.350 0.025 0.000 0.197 120 E C 1.949 178.523 176.600 -0.043 0.000 1.004 120 E CA 1.460 57.820 56.400 -0.066 0.000 0.805 120 E CB 0.128 29.784 29.700 -0.073 0.000 0.744 120 E HN 0.056 nan 8.360 nan 0.000 0.451 121 V N 0.154 120.038 119.914 -0.050 0.000 2.379 121 V HA -0.194 3.941 4.120 0.025 0.000 0.245 121 V C 2.354 178.402 176.094 -0.077 0.000 1.044 121 V CA 1.106 63.397 62.300 -0.015 0.000 1.036 121 V CB 0.009 31.822 31.823 -0.018 0.000 0.664 121 V HN 0.178 nan 8.190 nan 0.000 0.453 122 V N 0.402 120.200 119.914 -0.194 0.000 2.343 122 V HA -0.269 3.865 4.120 0.025 0.000 0.247 122 V C 2.716 178.576 176.094 -0.390 0.000 1.051 122 V CA 2.050 64.084 62.300 -0.444 0.000 1.036 122 V CB -1.119 30.446 31.823 -0.430 0.000 0.654 122 V HN 0.561 nan 8.190 nan 0.000 0.451 123 A N -0.929 121.788 122.820 -0.171 0.000 1.883 123 A HA -0.289 4.046 4.320 0.025 0.000 0.217 123 A C 2.172 179.750 177.584 -0.010 0.000 1.186 123 A CA 2.310 54.305 52.037 -0.070 0.000 0.624 123 A CB -0.790 18.197 19.000 -0.023 0.000 0.822 123 A HN 0.609 nan 8.150 nan 0.000 0.444 124 Y N 0.375 120.609 120.300 -0.110 0.000 2.109 124 Y HA -0.052 4.512 4.550 0.024 0.000 0.285 124 Y C 2.800 178.663 175.900 -0.062 0.000 1.131 124 Y CA 1.347 59.403 58.100 -0.073 0.000 1.121 124 Y CB -0.864 37.557 38.460 -0.066 0.000 0.987 124 Y HN 0.301 nan 8.280 nan 0.000 0.495 125 A N -0.542 122.205 122.820 -0.121 0.000 1.883 125 A HA -0.259 4.076 4.320 0.025 0.000 0.217 125 A C 2.040 179.567 177.584 -0.095 0.000 1.186 125 A CA 2.089 54.038 52.037 -0.146 0.000 0.624 125 A CB -1.398 17.572 19.000 -0.050 0.000 0.822 125 A HN 0.774 nan 8.150 nan 0.000 0.444 126 H N -1.062 117.828 119.070 -0.301 0.000 2.491 126 H HA 0.058 4.629 4.556 0.024 0.000 0.290 126 H C 2.420 177.603 175.328 -0.241 0.000 1.050 126 H CA 0.287 56.009 56.048 -0.544 0.000 1.309 126 H CB 0.066 29.236 29.762 -0.986 0.000 1.392 126 H HN 0.592 nan 8.280 nan 0.000 0.554 127 A N 1.199 123.982 122.820 -0.062 0.000 1.940 127 A HA -0.191 4.143 4.320 0.025 0.000 0.219 127 A C 2.191 179.742 177.584 -0.055 0.000 1.176 127 A CA 1.455 53.461 52.037 -0.052 0.000 0.631 127 A CB -0.228 18.712 19.000 -0.100 0.000 0.814 127 A HN 0.290 nan 8.150 nan 0.000 0.446 128 R N -1.925 118.515 120.500 -0.101 0.000 2.317 128 R HA 0.330 4.685 4.340 0.025 0.000 0.208 128 R C 1.093 177.388 176.300 -0.008 0.000 0.914 128 R CA 0.932 56.989 56.100 -0.072 0.000 1.060 128 R CB 0.105 30.331 30.300 -0.123 0.000 1.015 128 R HN 0.759 nan 8.270 nan 0.000 0.498 129 S N -0.844 114.895 115.700 0.064 0.000 2.289 129 S HA -0.117 4.368 4.470 0.025 0.000 0.257 129 S C 0.303 175.026 174.600 0.205 0.000 1.347 129 S CA 0.312 58.589 58.200 0.129 0.000 1.191 129 S CB -1.702 nan 63.200 nan 0.000 1.486 129 S HN -0.009 nan 8.310 nan 0.000 0.655 130 V N 3.563 123.576 119.914 0.166 0.000 2.555 130 V HA 0.505 4.639 4.120 0.025 0.000 0.286 130 V C 1.188 177.468 176.094 0.311 0.000 1.044 130 V CA 0.065 62.483 62.300 0.197 0.000 1.026 130 V CB 1.457 33.350 31.823 0.117 0.000 0.981 130 V HN 0.605 nan 8.190 nan 0.000 0.480 131 S N 3.575 119.472 115.700 0.328 0.000 2.608 131 S HA 0.476 4.960 4.470 0.025 0.000 0.261 131 S C -0.230 174.552 174.600 0.305 0.000 1.314 131 S CA -0.538 57.884 58.200 0.370 0.000 0.992 131 S CB 1.255 64.638 63.200 0.305 0.000 0.935 131 S HN 0.530 nan 8.310 nan 0.000 0.564 132 V N 1.461 121.549 119.914 0.289 0.000 2.532 132 V HA 0.320 4.455 4.120 0.025 0.000 0.294 132 V C -0.199 176.000 176.094 0.175 0.000 1.036 132 V CA -0.633 61.769 62.300 0.169 0.000 0.876 132 V CB 1.419 33.241 31.823 -0.001 0.000 1.012 132 V HN 0.882 nan 8.190 nan 0.000 0.432 133 E N 3.242 123.568 120.200 0.209 0.000 2.259 133 E HA 0.716 5.080 4.350 0.025 0.000 0.281 133 E C -0.246 176.439 176.600 0.143 0.000 1.027 133 E CA -0.089 56.418 56.400 0.179 0.000 0.838 133 E CB 1.584 31.428 29.700 0.240 0.000 1.066 133 E HN 0.869 nan 8.360 nan 0.000 0.401 134 A N 4.155 127.051 122.820 0.126 0.000 2.483 134 A HA 0.564 4.899 4.320 0.025 0.000 0.286 134 A C -1.072 176.504 177.584 -0.014 0.000 1.207 134 A CA -0.686 51.416 52.037 0.108 0.000 0.764 134 A CB 1.720 20.876 19.000 0.259 0.000 1.341 134 A HN 0.706 nan 8.150 nan 0.000 0.428 135 E N -0.329 119.795 120.200 -0.127 0.000 2.272 135 E HA 0.559 4.924 4.350 0.025 0.000 0.269 135 E C -2.214 174.117 176.600 -0.449 0.000 0.877 135 E CA -0.575 55.664 56.400 -0.270 0.000 0.755 135 E CB 1.855 31.395 29.700 -0.267 0.000 1.192 135 E HN 0.505 nan 8.360 nan 0.000 0.422 136 L N 3.807 124.735 121.223 -0.492 0.000 2.333 136 L HA 0.786 5.141 4.340 0.025 0.000 0.280 136 L C -0.262 176.453 176.870 -0.258 0.000 1.004 136 L CA 0.648 55.209 54.840 -0.465 0.000 0.820 136 L CB 1.569 43.292 42.059 -0.560 0.000 1.247 136 L HN 0.717 nan 8.230 nan 0.000 0.416 137 G N 2.099 110.775 108.800 -0.206 0.000 2.662 137 G HA2 0.168 4.143 3.960 0.025 0.000 0.686 137 G HA3 0.168 4.143 3.960 0.025 0.000 0.686 137 G C -0.581 174.189 174.900 -0.216 0.000 1.271 137 G CA -0.430 44.569 45.100 -0.167 0.000 0.816 137 G HN 1.066 nan 8.290 nan 0.000 0.608 138 T N -1.350 113.080 114.554 -0.206 0.000 2.932 138 T HA 0.779 5.144 4.350 0.025 0.000 0.289 138 T C 0.462 175.071 174.700 -0.151 0.000 1.039 138 T CA -0.917 61.025 62.100 -0.264 0.000 1.024 138 T CB 1.743 70.378 68.868 -0.388 0.000 1.090 138 T HN 0.922 nan 8.240 nan 0.000 0.496 139 L N 1.296 122.449 121.223 -0.116 0.000 2.418 139 L HA 0.722 5.077 4.340 0.025 0.000 0.265 139 L C 0.953 177.797 176.870 -0.043 0.000 1.143 139 L CA -0.250 54.542 54.840 -0.080 0.000 0.809 139 L CB 0.759 42.752 42.059 -0.110 0.000 1.124 139 L HN 1.252 nan 8.230 nan 0.000 0.456 140 G N 0.701 109.475 108.800 -0.044 0.000 2.307 140 G HA2 0.293 4.268 3.960 0.025 0.000 0.348 140 G HA3 0.293 4.268 3.960 0.025 0.000 0.348 140 G C -0.563 174.331 174.900 -0.010 0.000 1.603 140 G CA -0.553 44.532 45.100 -0.025 0.000 0.961 140 G HN 0.880 nan 8.290 nan 0.000 0.686 141 G N -1.003 107.794 108.800 -0.004 0.000 2.667 141 G HA2 0.535 4.509 3.960 0.025 0.000 0.250 141 G HA3 0.535 4.509 3.960 0.025 0.000 0.250 141 G C 1.117 176.061 174.900 0.073 0.000 1.212 141 G CA -0.036 45.100 45.100 0.060 0.000 0.874 141 G HN 0.863 nan 8.290 nan 0.000 0.561 142 I N -0.719 119.917 120.570 0.109 0.000 3.039 142 I HA 0.217 4.402 4.170 0.025 0.000 0.270 142 I C 0.584 176.742 176.117 0.068 0.000 1.150 142 I CA 0.373 61.715 61.300 0.071 0.000 1.448 142 I CB -0.333 37.704 38.000 0.061 0.000 1.197 142 I HN 0.615 nan 8.210 nan 0.000 0.450 149 T N -1.664 112.894 114.554 0.008 0.000 3.337 149 T HA 0.251 4.615 4.350 0.025 0.000 0.299 149 T C 0.189 174.886 174.700 -0.005 0.000 0.998 149 T CA -0.100 62.002 62.100 0.005 0.000 0.948 149 T CB -0.062 68.814 68.868 0.012 0.000 1.170 149 T HN 0.096 nan 8.240 nan 0.000 0.508 150 V N 2.649 122.558 119.914 -0.009 0.000 2.508 150 V HA 0.258 4.393 4.120 0.025 0.000 0.281 150 V C -0.000 176.073 176.094 -0.036 0.000 1.041 150 V CA -0.310 61.974 62.300 -0.026 0.000 1.016 150 V CB 0.786 32.599 31.823 -0.016 0.000 0.984 150 V HN 0.525 nan 8.190 nan 0.000 0.478 151 Q N 5.159 124.922 119.800 -0.062 0.000 2.398 151 Q HA 0.508 4.862 4.340 0.025 0.000 0.251 151 Q C -0.791 175.169 176.000 -0.067 0.000 0.999 151 Q CA -0.279 55.489 55.803 -0.059 0.000 0.874 151 Q CB 1.267 29.965 28.738 -0.066 0.000 1.215 151 Q HN 0.624 nan 8.270 nan 0.000 0.470 152 L N 1.876 123.071 121.223 -0.047 0.000 2.456 152 L HA 0.139 4.494 4.340 0.025 0.000 0.272 152 L C 0.466 177.304 176.870 -0.054 0.000 1.189 152 L CA -0.280 54.532 54.840 -0.047 0.000 0.846 152 L CB 0.308 42.350 42.059 -0.028 0.000 1.111 152 L HN 0.563 nan 8.230 nan 0.000 0.475 153 T N 1.559 116.074 114.554 -0.064 0.000 2.905 153 T HA -0.007 4.358 4.350 0.025 0.000 0.299 153 T C 0.181 174.854 174.700 -0.044 0.000 1.024 153 T CA -0.051 62.010 62.100 -0.065 0.000 1.151 153 T CB 0.322 69.145 68.868 -0.076 0.000 0.987 153 T HN 0.466 nan 8.240 nan 0.000 0.535 154 E N 4.972 125.150 120.200 -0.037 0.000 2.089 154 E HA 0.273 4.638 4.350 0.025 0.000 0.284 154 E C -1.998 174.589 176.600 -0.022 0.000 1.023 154 E CA -2.458 53.923 56.400 -0.031 0.000 0.819 154 E CB 1.076 30.753 29.700 -0.039 0.000 1.076 154 E HN 0.157 nan 8.360 nan 0.000 0.396 155 P HA -0.208 nan 4.420 nan 0.000 0.217 155 P C 0.783 178.084 177.300 0.002 0.000 1.148 155 P CA 1.196 64.290 63.100 -0.010 0.000 0.828 155 P CB 0.289 31.980 31.700 -0.015 0.000 0.783 156 Q N -0.851 118.943 119.800 -0.010 0.000 2.172 156 Q HA -0.106 4.249 4.340 0.025 0.000 0.200 156 Q C 1.537 177.535 176.000 -0.003 0.000 0.964 156 Q CA 1.213 57.010 55.803 -0.010 0.000 0.855 156 Q CB -0.714 28.008 28.738 -0.027 0.000 0.918 156 Q HN 0.353 nan 8.270 nan 0.000 0.444 157 D N 0.830 121.222 120.400 -0.014 0.000 2.123 157 D HA -0.046 4.609 4.640 0.025 0.000 0.200 157 D C 1.814 178.230 176.300 0.194 0.000 0.976 157 D CA 1.270 55.272 54.000 0.003 0.000 0.831 157 D CB -0.210 40.553 40.800 -0.062 0.000 0.974 157 D HN 0.173 nan 8.370 nan 0.000 0.469 158 A N 1.348 124.247 122.820 0.132 0.000 1.884 158 A HA -0.319 4.016 4.320 0.025 0.000 0.219 158 A C 2.060 179.766 177.584 0.202 0.000 1.197 158 A CA 2.256 54.383 52.037 0.148 0.000 0.637 158 A CB -0.693 18.336 19.000 0.049 0.000 0.827 158 A HN 0.197 nan 8.150 nan 0.000 0.450 159 K N -0.333 120.143 120.400 0.126 0.000 2.020 159 K HA -0.237 4.098 4.320 0.025 0.000 0.212 159 K C 2.142 178.825 176.600 0.137 0.000 1.050 159 K CA 2.060 58.409 56.287 0.103 0.000 0.929 159 K CB -0.211 32.323 32.500 0.057 0.000 0.714 159 K HN 0.538 nan 8.250 nan 0.000 0.443 160 K N -0.229 120.273 120.400 0.170 0.000 1.984 160 K HA -0.158 4.177 4.320 0.025 0.000 0.209 160 K C 2.042 178.813 176.600 0.285 0.000 1.046 160 K CA 1.622 58.030 56.287 0.200 0.000 0.934 160 K CB -0.426 32.188 32.500 0.190 0.000 0.717 160 K HN 0.114 nan 8.250 nan 0.000 0.438 161 F N 1.894 122.027 119.950 0.304 0.000 2.085 161 F HA -0.341 4.201 4.527 0.024 0.000 0.299 161 F C 1.977 177.803 175.800 0.043 0.000 1.096 161 F CA 1.548 59.637 58.000 0.147 0.000 1.227 161 F CB -0.314 38.762 39.000 0.127 0.000 0.983 161 F HN -0.232 nan 8.300 nan 0.000 0.482 162 V N 0.037 120.074 119.914 0.205 0.000 2.427 162 V HA -0.252 3.882 4.120 0.025 0.000 0.248 162 V C 2.175 178.265 176.094 -0.008 0.000 1.051 162 V CA 2.220 64.572 62.300 0.087 0.000 1.048 162 V CB -0.579 31.331 31.823 0.144 0.000 0.666 162 V HN 0.373 nan 8.190 nan 0.000 0.456 163 E N 0.006 120.217 120.200 0.019 0.000 2.072 163 E HA -0.156 4.209 4.350 0.025 0.000 0.191 163 E C 2.242 178.820 176.600 -0.038 0.000 0.985 163 E CA 1.120 57.523 56.400 0.004 0.000 0.801 163 E CB -0.168 29.549 29.700 0.028 0.000 0.750 163 E HN 0.480 nan 8.360 nan 0.000 0.452 164 L N 0.621 121.803 121.223 -0.069 0.000 2.083 164 L HA -0.166 4.189 4.340 0.025 0.000 0.209 164 L C 2.711 179.453 176.870 -0.212 0.000 1.083 164 L CA 1.658 56.424 54.840 -0.122 0.000 0.752 164 L CB -0.537 41.447 42.059 -0.124 0.000 0.899 164 L HN 0.344 nan 8.230 nan 0.000 0.433 165 T N -5.106 109.248 114.554 -0.334 0.000 3.034 165 T HA 0.229 4.594 4.350 0.025 0.000 0.248 165 T C 1.525 176.103 174.700 -0.203 0.000 1.040 165 T CA 0.550 62.426 62.100 -0.373 0.000 1.107 165 T CB 0.641 69.105 68.868 -0.673 0.000 0.932 165 T HN 0.391 nan 8.240 nan 0.000 0.474 166 G N 1.671 110.405 108.800 -0.111 0.000 2.159 166 G HA2 -0.240 3.734 3.960 0.025 0.000 0.256 166 G HA3 -0.240 3.734 3.960 0.025 0.000 0.256 166 G C 0.260 175.222 174.900 0.103 0.000 0.977 166 G CA 0.197 45.309 45.100 0.020 0.000 0.652 166 G HN 1.553 nan 8.290 nan 0.000 0.531 167 V N -1.621 118.312 119.914 0.031 0.000 2.901 167 V HA 0.436 4.571 4.120 0.025 0.000 0.307 167 V C 1.229 177.426 176.094 0.172 0.000 1.084 167 V CA 1.161 63.524 62.300 0.105 0.000 1.184 167 V CB 0.754 32.644 31.823 0.112 0.000 0.941 167 V HN 0.209 nan 8.190 nan 0.000 0.493 168 D N 2.715 123.247 120.400 0.220 0.000 2.234 168 D HA 0.377 5.031 4.640 0.025 0.000 0.205 168 D C 0.711 177.062 176.300 0.084 0.000 0.962 168 D CA 1.615 55.711 54.000 0.160 0.000 0.855 168 D CB 0.083 41.004 40.800 0.201 0.000 0.951 168 D HN 1.062 nan 8.370 nan 0.000 0.500 169 A N 0.087 122.964 122.820 0.094 0.000 2.486 169 A HA 0.620 4.955 4.320 0.025 0.000 0.300 169 A C -1.860 175.768 177.584 0.073 0.000 1.048 169 A CA -0.646 51.423 52.037 0.054 0.000 0.696 169 A CB 1.337 20.353 19.000 0.027 0.000 1.278 169 A HN 0.086 nan 8.150 nan 0.000 0.405 170 L N 1.968 123.217 121.223 0.043 0.000 2.333 170 L HA 0.798 5.153 4.340 0.025 0.000 0.280 170 L C 0.253 177.108 176.870 -0.025 0.000 1.004 170 L CA -0.083 54.773 54.840 0.026 0.000 0.820 170 L CB 1.536 43.620 42.059 0.042 0.000 1.247 170 L HN 0.996 nan 8.230 nan 0.000 0.416 171 A N 5.205 127.984 122.820 -0.068 0.000 2.362 171 A HA 0.633 4.968 4.320 0.025 0.000 0.276 171 A C -0.319 177.167 177.584 -0.165 0.000 1.153 171 A CA -0.246 51.717 52.037 -0.123 0.000 0.813 171 A CB 0.316 19.121 19.000 -0.325 0.000 1.081 171 A HN 0.838 nan 8.150 nan 0.000 0.507 172 V N -0.478 119.367 119.914 -0.116 0.000 2.975 172 V HA 0.917 5.052 4.120 0.025 0.000 0.318 172 V C 0.282 176.312 176.094 -0.108 0.000 1.077 172 V CA -0.540 61.695 62.300 -0.108 0.000 1.000 172 V CB 1.434 33.215 31.823 -0.071 0.000 1.066 172 V HN 1.434 nan 8.190 nan 0.000 0.452 173 A N 2.977 125.738 122.820 -0.098 0.000 2.311 173 A HA 0.831 5.165 4.320 0.025 0.000 0.306 173 A C -0.122 177.434 177.584 -0.048 0.000 1.189 173 A CA -0.433 51.554 52.037 -0.082 0.000 0.791 173 A CB 0.523 19.459 19.000 -0.106 0.000 1.172 173 A HN 1.600 nan 8.150 nan 0.000 0.481 174 I N -0.186 120.371 120.570 -0.021 0.000 3.820 174 I HA 0.588 4.772 4.170 0.025 0.000 0.323 174 I C 0.726 176.865 176.117 0.036 0.000 1.482 174 I CA 0.080 61.380 61.300 0.001 0.000 1.048 174 I CB 0.571 38.572 38.000 0.001 0.000 1.436 174 I HN 0.977 nan 8.210 nan 0.000 0.575 175 G N 1.675 110.498 108.800 0.038 0.000 2.179 175 G HA2 -0.235 3.740 3.960 0.025 0.000 0.220 175 G HA3 -0.235 3.740 3.960 0.025 0.000 0.220 175 G C 0.293 175.258 174.900 0.109 0.000 0.990 175 G CA 0.070 45.221 45.100 0.085 0.000 0.646 175 G HN 0.715 nan 8.290 nan 0.000 0.517 176 T N -0.407 114.182 114.554 0.058 0.000 2.909 176 T HA 0.759 5.124 4.350 0.025 0.000 0.286 176 T C 0.358 175.017 174.700 -0.069 0.000 1.002 176 T CA 0.676 62.782 62.100 0.009 0.000 1.074 176 T CB 1.981 70.873 68.868 0.040 0.000 0.984 176 T HN 1.475 nan 8.240 nan 0.000 0.495 177 S N 1.176 116.800 115.700 -0.126 0.000 2.667 177 S HA 0.505 4.990 4.470 0.025 0.000 0.292 177 S C -0.724 173.807 174.600 -0.116 0.000 1.126 177 S CA -1.131 56.987 58.200 -0.137 0.000 0.881 177 S CB 0.427 63.563 63.200 -0.106 0.000 1.132 177 S HN 0.887 nan 8.310 nan 0.000 0.492 178 H N -0.030 119.049 119.070 0.014 0.000 2.707 178 H HA 0.572 5.143 4.556 0.025 0.000 0.359 178 H C 1.113 176.440 175.328 -0.001 0.000 1.113 178 H CA 1.230 57.285 56.048 0.012 0.000 1.422 178 H CB 0.421 30.181 29.762 -0.002 0.000 1.443 178 H HN 1.244 nan 8.280 nan 0.000 0.591 179 G N -0.054 108.836 108.800 0.150 0.000 2.592 179 G HA2 -0.013 3.961 3.960 0.025 0.000 0.684 179 G HA3 -0.013 3.961 3.960 0.025 0.000 0.684 179 G C 0.361 175.270 174.900 0.014 0.000 1.291 179 G CA -0.297 44.859 45.100 0.092 0.000 0.891 179 G HN 0.768 nan 8.290 nan 0.000 0.544 180 A N -0.870 121.928 122.820 -0.036 0.000 2.238 180 A HA 0.514 4.849 4.320 0.025 0.000 0.208 180 A C 0.665 177.919 177.584 -0.549 0.000 1.177 180 A CA 1.293 53.138 52.037 -0.320 0.000 0.804 180 A CB -0.226 18.484 19.000 -0.483 0.000 0.823 180 A HN 1.060 nan 8.150 nan 0.000 0.482 181 Y N -0.532 119.743 120.300 -0.042 0.000 2.516 181 Y HA 0.267 4.832 4.550 0.024 0.000 0.341 181 Y C 1.226 177.045 175.900 -0.135 0.000 0.912 181 Y CA -0.746 57.322 58.100 -0.054 0.000 1.167 181 Y CB 0.383 38.826 38.460 -0.028 0.000 1.195 181 Y HN 0.108 nan 8.280 nan 0.000 0.610 182 K N 0.388 120.672 120.400 -0.193 0.000 2.097 182 K HA -0.010 4.324 4.320 0.025 0.000 0.206 182 K C -0.558 175.545 176.600 -0.830 0.000 1.049 182 K CA 1.320 57.247 56.287 -0.600 0.000 0.933 182 K CB 0.140 32.077 32.500 -0.938 0.000 0.717 182 K HN 0.203 nan 8.250 nan 0.000 0.442 183 F N -0.281 119.709 119.950 0.067 0.000 2.578 183 F HA 0.296 4.838 4.527 0.025 0.000 0.311 183 F C 0.849 176.688 175.800 0.064 0.000 1.094 183 F CA -1.173 56.860 58.000 0.055 0.000 0.923 183 F CB 1.682 40.705 39.000 0.038 0.000 1.230 183 F HN -0.380 nan 8.300 nan 0.000 0.450 184 K N 0.612 121.151 120.400 0.232 0.000 2.001 184 K HA -0.009 4.325 4.320 0.025 0.000 0.208 184 K C 0.738 177.418 176.600 0.133 0.000 1.048 184 K CA 1.471 57.847 56.287 0.148 0.000 0.932 184 K CB -0.065 32.499 32.500 0.106 0.000 0.715 184 K HN 0.692 nan 8.250 nan 0.000 0.437 185 S N 0.283 116.057 115.700 0.123 0.000 2.747 185 S HA 0.171 4.655 4.470 0.025 0.000 0.300 185 S C 0.581 175.236 174.600 0.091 0.000 1.121 185 S CA -0.895 57.357 58.200 0.088 0.000 0.995 185 S CB 1.495 64.727 63.200 0.053 0.000 1.113 185 S HN 0.239 nan 8.310 nan 0.000 0.547 186 E N 0.411 120.644 120.200 0.055 0.000 2.472 186 E HA 0.032 4.397 4.350 0.025 0.000 0.196 186 E C 1.599 178.188 176.600 -0.017 0.000 1.033 186 E CA 0.621 57.037 56.400 0.027 0.000 0.886 186 E CB -0.108 29.613 29.700 0.034 0.000 0.944 186 E HN 0.702 nan 8.360 nan 0.000 0.492 187 S N 1.379 117.073 115.700 -0.010 0.000 2.355 187 S HA -0.138 4.346 4.470 0.025 0.000 0.222 187 S C 1.172 175.741 174.600 -0.051 0.000 1.031 187 S CA 0.975 59.160 58.200 -0.024 0.000 0.993 187 S CB -0.145 63.050 63.200 -0.009 0.000 0.859 187 S HN 0.025 nan 8.310 nan 0.000 0.453 188 D N 1.087 121.458 120.400 -0.047 0.000 2.772 188 D HA 0.415 5.070 4.640 0.025 0.000 0.273 188 D C -1.131 175.068 176.300 -0.168 0.000 1.233 188 D CA -0.376 53.584 54.000 -0.067 0.000 0.984 188 D CB -0.349 40.445 40.800 -0.010 0.000 1.000 188 D HN 0.384 nan 8.370 nan 0.000 0.514 189 I N 2.536 122.917 120.570 -0.316 0.000 2.291 189 I HA 0.242 4.426 4.170 0.025 0.000 0.290 189 I C 0.513 176.350 176.117 -0.466 0.000 1.050 189 I CA -0.397 60.464 61.300 -0.731 0.000 1.245 189 I CB 0.549 38.118 38.000 -0.719 0.000 1.405 189 I HN -0.187 nan 8.210 nan 0.000 0.478 190 R N 7.403 127.678 120.500 -0.375 0.000 2.275 190 R HA 0.569 4.923 4.340 0.025 0.000 0.326 190 R C -0.986 175.282 176.300 -0.053 0.000 0.973 190 R CA -0.619 55.399 56.100 -0.138 0.000 0.854 190 R CB 1.378 31.652 30.300 -0.043 0.000 1.156 190 R HN 0.525 nan 8.270 nan 0.000 0.487 191 L N 1.469 122.664 121.223 -0.048 0.000 2.331 191 L HA 0.548 4.903 4.340 0.025 0.000 0.275 191 L C 0.403 177.284 176.870 0.019 0.000 1.022 191 L CA -0.776 54.076 54.840 0.019 0.000 0.812 191 L CB 1.994 44.068 42.059 0.024 0.000 1.257 191 L HN 0.631 nan 8.230 nan 0.000 0.435 192 A N 3.651 126.487 122.820 0.027 0.000 3.249 192 A HA 0.235 4.570 4.320 0.025 0.000 0.297 192 A C 0.995 178.585 177.584 0.010 0.000 1.302 192 A CA -0.434 51.613 52.037 0.016 0.000 1.074 192 A CB -0.413 18.593 19.000 0.010 0.000 1.132 192 A HN 0.630 nan 8.150 nan 0.000 0.575 193 I N -2.600 117.982 120.570 0.020 0.000 3.111 193 I HA -0.011 4.173 4.170 0.025 0.000 0.272 193 I C 0.736 176.841 176.117 -0.020 0.000 1.268 193 I CA 0.786 62.087 61.300 0.001 0.000 1.467 193 I CB -1.268 36.749 38.000 0.028 0.000 1.087 193 I HN 0.176 nan 8.210 nan 0.000 0.467 194 D N 2.891 123.297 120.400 0.010 0.000 2.133 194 D HA -0.239 4.416 4.640 0.025 0.000 0.195 194 D C 2.338 178.628 176.300 -0.018 0.000 0.997 194 D CA 2.098 56.103 54.000 0.008 0.000 0.840 194 D CB -0.312 40.497 40.800 0.016 0.000 0.947 194 D HN 0.625 nan 8.370 nan 0.000 0.452 195 R N 0.528 121.016 120.500 -0.021 0.000 2.236 195 R HA 0.072 4.427 4.340 0.025 0.000 0.208 195 R C 1.836 178.112 176.300 -0.040 0.000 1.036 195 R CA 0.370 56.454 56.100 -0.027 0.000 1.001 195 R CB -0.519 29.767 30.300 -0.023 0.000 0.896 195 R HN 0.046 nan 8.270 nan 0.000 0.464 196 V N 2.108 121.989 119.914 -0.054 0.000 2.282 196 V HA -0.303 3.832 4.120 0.025 0.000 0.249 196 V C 2.431 178.481 176.094 -0.073 0.000 1.057 196 V CA 2.299 64.557 62.300 -0.071 0.000 1.032 196 V CB -0.590 31.174 31.823 -0.098 0.000 0.645 196 V HN 0.281 nan 8.190 nan 0.000 0.447 197 K N 0.348 120.700 120.400 -0.081 0.000 2.097 197 K HA -0.141 4.194 4.320 0.025 0.000 0.206 197 K C 2.109 178.681 176.600 -0.046 0.000 1.049 197 K CA 2.100 58.345 56.287 -0.069 0.000 0.933 197 K CB -0.871 31.590 32.500 -0.065 0.000 0.717 197 K HN 0.578 nan 8.250 nan 0.000 0.442 198 T N 1.013 115.545 114.554 -0.037 0.000 2.674 198 T HA -0.090 4.275 4.350 0.025 0.000 0.265 198 T C 1.886 176.571 174.700 -0.026 0.000 1.039 198 T CA 1.758 63.842 62.100 -0.027 0.000 1.150 198 T CB -0.298 68.557 68.868 -0.022 0.000 0.864 198 T HN 0.146 nan 8.240 nan 0.000 0.427 199 I N 1.210 121.763 120.570 -0.029 0.000 2.163 199 I HA -0.216 3.968 4.170 0.025 0.000 0.243 199 I C 2.845 178.947 176.117 -0.025 0.000 1.085 199 I CA 1.250 62.536 61.300 -0.024 0.000 1.347 199 I CB -0.552 37.430 38.000 -0.030 0.000 1.044 199 I HN 0.243 nan 8.210 nan 0.000 0.408 200 S N 0.540 116.217 115.700 -0.039 0.000 2.374 200 S HA -0.254 4.231 4.470 0.025 0.000 0.227 200 S C 1.767 176.345 174.600 -0.038 0.000 1.037 200 S CA 2.063 60.236 58.200 -0.045 0.000 1.024 200 S CB -0.346 62.817 63.200 -0.062 0.000 0.861 200 S HN 0.382 nan 8.310 nan 0.000 0.456 201 D N 0.587 120.966 120.400 -0.034 0.000 2.117 201 D HA -0.023 4.632 4.640 0.025 0.000 0.198 201 D C 1.919 178.207 176.300 -0.019 0.000 0.982 201 D CA 0.789 54.771 54.000 -0.029 0.000 0.828 201 D CB -0.373 40.412 40.800 -0.026 0.000 0.967 201 D HN 0.300 nan 8.370 nan 0.000 0.464 202 L N 0.686 121.902 121.223 -0.012 0.000 2.056 202 L HA -0.086 4.269 4.340 0.025 0.000 0.207 202 L C 2.618 179.492 176.870 0.008 0.000 1.078 202 L CA 1.605 56.444 54.840 -0.001 0.000 0.749 202 L CB -1.270 40.791 42.059 0.004 0.000 0.901 202 L HN 0.167 nan 8.230 nan 0.000 0.433 203 T N -4.638 109.922 114.554 0.010 0.000 3.009 203 T HA 0.180 4.544 4.350 0.025 0.000 0.258 203 T C 1.634 176.336 174.700 0.002 0.000 1.063 203 T CA 0.713 62.826 62.100 0.022 0.000 1.139 203 T CB -0.140 68.750 68.868 0.036 0.000 0.890 203 T HN 0.387 nan 8.240 nan 0.000 0.471 204 G N 2.051 110.842 108.800 -0.016 0.000 2.162 204 G HA2 -0.225 3.750 3.960 0.025 0.000 0.260 204 G HA3 -0.225 3.750 3.960 0.025 0.000 0.260 204 G C 0.107 174.980 174.900 -0.045 0.000 0.976 204 G CA 0.442 45.522 45.100 -0.033 0.000 0.655 204 G HN 1.101 nan 8.290 nan 0.000 0.533 205 I N -2.848 117.702 120.570 -0.034 0.000 2.863 205 I HA 0.789 4.974 4.170 0.025 0.000 0.311 205 I C -2.466 173.617 176.117 -0.056 0.000 1.026 205 I CA -3.402 57.872 61.300 -0.043 0.000 1.077 205 I CB 1.456 39.449 38.000 -0.011 0.000 1.262 205 I HN -0.183 nan 8.210 nan 0.000 0.461 206 P HA 0.168 nan 4.420 nan 0.000 0.262 206 P C -0.955 176.309 177.300 -0.061 0.000 1.182 206 P CA 0.373 63.422 63.100 -0.086 0.000 0.761 206 P CB 0.377 32.017 31.700 -0.100 0.000 0.795 207 L N 2.758 123.937 121.223 -0.072 0.000 2.334 207 L HA 0.651 5.006 4.340 0.025 0.000 0.270 207 L C -0.203 176.628 176.870 -0.066 0.000 1.018 207 L CA -1.179 53.626 54.840 -0.058 0.000 0.811 207 L CB 1.703 43.725 42.059 -0.062 0.000 1.271 207 L HN 0.044 nan 8.230 nan 0.000 0.443 208 V N 1.796 121.689 119.914 -0.036 0.000 2.588 208 V HA 0.430 4.564 4.120 0.025 0.000 0.304 208 V C -0.268 175.854 176.094 0.046 0.000 1.042 208 V CA -0.411 61.886 62.300 -0.006 0.000 0.877 208 V CB 2.083 33.945 31.823 0.065 0.000 0.996 208 V HN 0.695 nan 8.190 nan 0.000 0.425 209 M N 4.474 124.083 119.600 0.016 0.000 2.149 209 M HA 0.496 4.991 4.480 0.025 0.000 0.342 209 M C -0.363 175.998 176.300 0.102 0.000 1.068 209 M CA -0.299 55.027 55.300 0.043 0.000 0.991 209 M CB 0.847 33.428 32.600 -0.032 0.000 1.596 209 M HN 0.744 nan 8.290 nan 0.000 0.439 210 H N 0.866 119.913 119.070 -0.037 0.000 2.517 210 H HA 0.298 4.870 4.556 0.025 0.000 0.346 210 H C 0.827 176.144 175.328 -0.018 0.000 1.222 210 H CA 0.233 56.281 56.048 0.000 0.000 1.314 210 H CB 1.328 31.094 29.762 0.007 0.000 1.609 210 H HN 0.955 nan 8.280 nan 0.000 0.571 211 G N 0.784 109.643 108.800 0.100 0.000 2.341 211 G HA2 -0.308 3.666 3.960 0.025 0.000 0.292 211 G HA3 -0.308 3.666 3.960 0.025 0.000 0.292 211 G C 0.550 175.485 174.900 0.057 0.000 1.021 211 G CA 0.828 45.957 45.100 0.049 0.000 0.905 211 G HN 0.492 nan 8.290 nan 0.000 0.508 212 S N -0.268 115.473 115.700 0.068 0.000 2.660 212 S HA 0.347 4.832 4.470 0.025 0.000 0.227 212 S C 1.378 176.049 174.600 0.119 0.000 0.948 212 S CA 0.269 58.515 58.200 0.077 0.000 0.948 212 S CB 0.241 63.460 63.200 0.032 0.000 0.779 212 S HN 0.596 nan 8.310 nan 0.000 0.487 213 S N 1.067 116.833 115.700 0.109 0.000 2.572 213 S HA 0.156 4.640 4.470 0.025 0.000 0.279 213 S C 1.148 175.812 174.600 0.107 0.000 1.341 213 S CA -0.259 58.009 58.200 0.113 0.000 1.043 213 S CB 1.049 64.296 63.200 0.079 0.000 0.887 213 S HN 0.308 nan 8.310 nan 0.000 0.516 214 S N 1.080 116.844 115.700 0.106 0.000 2.535 214 S HA 0.075 4.559 4.470 0.025 0.000 0.214 214 S C 0.558 175.196 174.600 0.064 0.000 0.980 214 S CA -0.143 58.117 58.200 0.100 0.000 0.907 214 S CB 0.008 63.268 63.200 0.101 0.000 0.790 214 S HN 0.634 nan 8.310 nan 0.000 0.510 215 V N 1.947 121.880 119.914 0.032 0.000 4.931 215 V HA -0.169 3.966 4.120 0.025 0.000 0.254 215 V C -2.540 173.555 176.094 0.001 0.000 0.620 215 V CA 0.074 62.370 62.300 -0.006 0.000 0.715 215 V CB -2.256 29.539 31.823 -0.047 0.000 0.589 215 V HN 0.334 nan 8.190 nan 0.000 0.982 216 P HA -0.017 nan 4.420 nan 0.000 0.257 216 P C 1.005 178.306 177.300 0.002 0.000 1.162 216 P CA 0.525 63.632 63.100 0.011 0.000 0.762 216 P CB 0.505 32.212 31.700 0.011 0.000 0.753 217 K N 3.148 123.551 120.400 0.005 0.000 2.113 217 K HA -0.296 4.039 4.320 0.025 0.000 0.208 217 K C 1.460 178.059 176.600 -0.001 0.000 1.047 217 K CA 2.097 58.384 56.287 0.001 0.000 0.928 217 K CB -0.330 32.173 32.500 0.004 0.000 0.716 217 K HN 0.408 nan 8.250 nan 0.000 0.446 218 D N -0.428 119.973 120.400 0.001 0.000 2.127 218 D HA -0.195 4.459 4.640 0.025 0.000 0.190 218 D C 1.680 177.985 176.300 0.007 0.000 1.000 218 D CA 2.164 56.167 54.000 0.004 0.000 0.839 218 D CB 0.102 40.905 40.800 0.004 0.000 0.955 218 D HN 0.060 nan 8.370 nan 0.000 0.446 219 V N 0.500 120.416 119.914 0.005 0.000 2.427 219 V HA -0.184 3.950 4.120 0.025 0.000 0.248 219 V C 2.375 178.471 176.094 0.004 0.000 1.051 219 V CA 1.800 64.105 62.300 0.007 0.000 1.048 219 V CB -0.738 31.084 31.823 -0.002 0.000 0.666 219 V HN 0.295 nan 8.190 nan 0.000 0.456 220 K N 0.674 121.069 120.400 -0.008 0.000 1.985 220 K HA -0.260 4.075 4.320 0.025 0.000 0.210 220 K C 1.801 178.395 176.600 -0.010 0.000 1.047 220 K CA 2.359 58.635 56.287 -0.018 0.000 0.932 220 K CB -0.403 32.081 32.500 -0.027 0.000 0.716 220 K HN 0.399 nan 8.250 nan 0.000 0.439 221 D N 0.833 121.226 120.400 -0.012 0.000 2.117 221 D HA -0.184 4.470 4.640 0.025 0.000 0.197 221 D C 1.965 178.242 176.300 -0.038 0.000 0.987 221 D CA 1.117 55.102 54.000 -0.026 0.000 0.829 221 D CB -0.193 40.590 40.800 -0.028 0.000 0.961 221 D HN 0.242 nan 8.370 nan 0.000 0.460 222 M N 0.205 119.800 119.600 -0.007 0.000 2.088 222 M HA -0.202 4.293 4.480 0.025 0.000 0.256 222 M C 1.760 178.113 176.300 0.088 0.000 1.071 222 M CA 1.326 56.652 55.300 0.044 0.000 1.097 222 M CB -0.119 32.541 32.600 0.100 0.000 1.315 222 M HN 0.016 nan 8.290 nan 0.000 0.406 223 I N 0.633 121.240 120.570 0.061 0.000 2.127 223 I HA -0.342 3.842 4.170 0.025 0.000 0.241 223 I C 2.057 178.203 176.117 0.048 0.000 1.075 223 I CA 1.635 62.973 61.300 0.064 0.000 1.334 223 I CB -2.039 35.978 38.000 0.029 0.000 1.040 223 I HN 0.427 nan 8.210 nan 0.000 0.405 224 N N 0.983 119.689 118.700 0.009 0.000 2.166 224 N HA -0.221 4.534 4.740 0.025 0.000 0.186 224 N C 1.884 177.364 175.510 -0.049 0.000 1.019 224 N CA 1.007 54.053 53.050 -0.006 0.000 0.856 224 N CB -0.216 38.266 38.487 -0.007 0.000 0.993 224 N HN 0.450 nan 8.380 nan 0.000 0.426 225 K N 0.583 120.905 120.400 -0.129 0.000 2.074 225 K HA -0.162 4.173 4.320 0.025 0.000 0.209 225 K C 0.060 176.450 176.600 -0.351 0.000 1.048 225 K CA 1.363 57.462 56.287 -0.312 0.000 0.926 225 K CB -0.018 32.170 32.500 -0.519 0.000 0.713 225 K HN 0.167 nan 8.250 nan 0.000 0.444 226 Y N -0.274 120.032 120.300 0.010 0.000 2.724 226 Y HA 0.302 4.867 4.550 0.025 0.000 0.370 226 Y C 0.832 176.741 175.900 0.015 0.000 0.978 226 Y CA -0.179 57.930 58.100 0.015 0.000 1.443 226 Y CB 0.959 39.427 38.460 0.014 0.000 1.386 226 Y HN 0.339 nan 8.280 nan 0.000 0.557 227 G N -0.734 108.139 108.800 0.122 0.000 2.241 227 G HA2 -0.242 3.733 3.960 0.025 0.000 0.244 227 G HA3 -0.242 3.733 3.960 0.025 0.000 0.244 227 G C 0.745 175.682 174.900 0.061 0.000 0.998 227 G CA -0.218 44.934 45.100 0.087 0.000 0.621 227 G HN 0.871 nan 8.290 nan 0.000 0.519 228 G N -0.321 108.514 108.800 0.059 0.000 2.507 228 G HA2 0.524 4.499 3.960 0.025 0.000 0.271 228 G HA3 0.524 4.499 3.960 0.025 0.000 0.271 228 G C -0.073 174.852 174.900 0.042 0.000 1.189 228 G CA 0.192 45.319 45.100 0.045 0.000 0.859 228 G HN 0.464 nan 8.290 nan 0.000 0.542 229 K N 1.002 121.432 120.400 0.050 0.000 2.842 229 K HA 0.383 4.718 4.320 0.025 0.000 0.176 229 K C -0.236 176.422 176.600 0.096 0.000 1.080 229 K CA -0.202 56.120 56.287 0.057 0.000 0.954 229 K CB 0.293 32.819 32.500 0.045 0.000 1.203 229 K HN 0.389 nan 8.250 nan 0.000 0.611 230 M N 2.947 122.612 119.600 0.107 0.000 3.053 230 M HA 0.196 4.691 4.480 0.025 0.000 0.293 230 M C -2.260 174.124 176.300 0.139 0.000 1.470 230 M CA -1.535 53.872 55.300 0.179 0.000 0.582 230 M CB 1.200 33.853 32.600 0.089 0.000 1.435 230 M HN 0.125 nan 8.290 nan 0.000 0.451 231 P HA 0.020 nan 4.420 nan 0.000 0.215 231 P C -0.166 177.193 177.300 0.098 0.000 1.160 231 P CA 1.245 64.401 63.100 0.094 0.000 0.869 231 P CB 0.211 31.956 31.700 0.075 0.000 0.782 232 D N -0.459 120.036 120.400 0.159 0.000 2.706 232 D HA 0.322 4.976 4.640 0.025 0.000 0.236 232 D C -0.128 176.267 176.300 0.158 0.000 1.231 232 D CA -0.136 53.949 54.000 0.141 0.000 0.828 232 D CB -0.446 40.435 40.800 0.135 0.000 1.015 232 D HN 0.098 nan 8.370 nan 0.000 0.484 233 A N 0.734 123.579 122.820 0.041 0.000 2.354 233 A HA 0.491 4.826 4.320 0.025 0.000 0.281 233 A C -0.032 177.506 177.584 -0.078 0.000 1.174 233 A CA -0.293 51.636 52.037 -0.181 0.000 0.828 233 A CB 0.440 19.168 19.000 -0.453 0.000 1.099 233 A HN 0.150 nan 8.150 nan 0.000 0.516 234 V N 2.181 122.075 119.914 -0.032 0.000 2.823 234 V HA 0.825 4.959 4.120 0.025 0.000 0.312 234 V C 0.817 176.950 176.094 0.064 0.000 1.072 234 V CA 0.016 62.357 62.300 0.068 0.000 0.937 234 V CB 1.938 33.876 31.823 0.192 0.000 1.013 234 V HN 1.157 nan 8.190 nan 0.000 0.430 235 G N 1.080 109.960 108.800 0.134 0.000 3.175 235 G HA2 0.630 4.605 3.960 0.025 0.000 0.255 235 G HA3 0.630 4.605 3.960 0.025 0.000 0.255 235 G C -1.047 174.062 174.900 0.348 0.000 1.352 235 G CA -0.714 44.473 45.100 0.145 0.000 1.037 235 G HN 0.540 nan 8.290 nan 0.000 0.556 236 V N 2.188 122.278 119.914 0.293 0.000 2.461 236 V HA 0.272 4.407 4.120 0.025 0.000 0.275 236 V C -1.874 174.329 176.094 0.182 0.000 1.047 236 V CA -1.037 61.453 62.300 0.317 0.000 0.955 236 V CB 1.296 33.267 31.823 0.246 0.000 0.988 236 V HN 0.460 nan 8.190 nan 0.000 0.471 237 P HA 0.115 nan 4.420 nan 0.000 0.269 237 P C 0.899 178.260 177.300 0.102 0.000 1.209 237 P CA -0.058 63.093 63.100 0.084 0.000 0.776 237 P CB 0.698 32.419 31.700 0.035 0.000 0.876 238 I N 2.324 122.956 120.570 0.103 0.000 2.617 238 I HA -0.161 4.024 4.170 0.025 0.000 0.256 238 I C 1.011 177.208 176.117 0.133 0.000 1.167 238 I CA 1.512 62.894 61.300 0.137 0.000 1.469 238 I CB -0.249 37.825 38.000 0.124 0.000 1.098 238 I HN 0.298 nan 8.210 nan 0.000 0.436 239 E N 0.492 120.749 120.200 0.095 0.000 2.204 239 E HA -0.097 4.267 4.350 0.025 0.000 0.194 239 E C 2.098 178.765 176.600 0.110 0.000 0.989 239 E CA 0.929 57.383 56.400 0.090 0.000 0.824 239 E CB -0.717 29.013 29.700 0.051 0.000 0.756 239 E HN 0.269 nan 8.360 nan 0.000 0.477 240 S N 0.691 116.451 115.700 0.101 0.000 2.370 240 S HA -0.108 4.377 4.470 0.025 0.000 0.226 240 S C 1.954 176.625 174.600 0.118 0.000 1.033 240 S CA 1.141 59.411 58.200 0.116 0.000 1.011 240 S CB -0.318 62.932 63.200 0.084 0.000 0.852 240 S HN 0.220 nan 8.310 nan 0.000 0.457 241 I N 0.982 121.619 120.570 0.112 0.000 2.286 241 I HA -0.104 4.081 4.170 0.025 0.000 0.245 241 I C 2.091 178.258 176.117 0.083 0.000 1.104 241 I CA 0.721 62.069 61.300 0.079 0.000 1.397 241 I CB -0.345 37.726 38.000 0.119 0.000 1.072 241 I HN 0.130 nan 8.210 nan 0.000 0.417 242 V N 0.254 120.256 119.914 0.146 0.000 2.427 242 V HA -0.325 3.810 4.120 0.025 0.000 0.248 242 V C 2.436 178.614 176.094 0.141 0.000 1.051 242 V CA 2.035 64.425 62.300 0.150 0.000 1.048 242 V CB -1.011 30.908 31.823 0.160 0.000 0.666 242 V HN 0.532 nan 8.190 nan 0.000 0.456 243 H N 0.461 119.554 119.070 0.038 0.000 2.321 243 H HA -0.170 4.401 4.556 0.024 0.000 0.300 243 H C 2.291 177.623 175.328 0.006 0.000 1.087 243 H CA 1.583 57.643 56.048 0.021 0.000 1.319 243 H CB 0.161 29.932 29.762 0.015 0.000 1.379 243 H HN 0.416 nan 8.280 nan 0.000 0.501 244 A N 1.043 123.813 122.820 -0.084 0.000 1.972 244 A HA -0.120 4.214 4.320 0.025 0.000 0.219 244 A C 2.541 180.050 177.584 -0.125 0.000 1.169 244 A CA 1.290 53.236 52.037 -0.151 0.000 0.635 244 A CB -0.674 18.276 19.000 -0.083 0.000 0.810 244 A HN 0.462 nan 8.150 nan 0.000 0.446 245 I N -0.362 120.164 120.570 -0.074 0.000 2.179 245 I HA -0.209 3.976 4.170 0.025 0.000 0.242 245 I C 2.715 178.798 176.117 -0.056 0.000 1.088 245 I CA 1.208 62.468 61.300 -0.067 0.000 1.357 245 I CB -0.677 37.309 38.000 -0.025 0.000 1.051 245 I HN 0.388 nan 8.210 nan 0.000 0.409 246 G N 0.322 109.105 108.800 -0.027 0.000 2.450 246 G HA2 -0.199 3.776 3.960 0.025 0.000 0.220 246 G HA3 -0.199 3.776 3.960 0.025 0.000 0.220 246 G C 1.423 176.281 174.900 -0.069 0.000 1.130 246 G CA 0.567 45.657 45.100 -0.016 0.000 0.760 246 G HN 0.303 nan 8.290 nan 0.000 0.557 247 E N 0.047 120.161 120.200 -0.142 0.000 2.489 247 E HA 0.190 4.555 4.350 0.025 0.000 0.193 247 E C 1.777 178.307 176.600 -0.117 0.000 1.057 247 E CA 0.634 56.940 56.400 -0.156 0.000 0.866 247 E CB 0.238 29.785 29.700 -0.257 0.000 0.916 247 E HN 0.494 nan 8.360 nan 0.000 0.500 248 G N 0.116 108.851 108.800 -0.108 0.000 2.260 248 G HA2 -0.220 3.755 3.960 0.025 0.000 0.179 248 G HA3 -0.220 3.755 3.960 0.025 0.000 0.179 248 G C 0.285 175.119 174.900 -0.110 0.000 1.002 248 G CA -0.058 44.980 45.100 -0.103 0.000 0.677 248 G HN 0.129 nan 8.290 nan 0.000 0.486 249 V N 1.454 121.299 119.914 -0.115 0.000 2.479 249 V HA 0.241 4.376 4.120 0.025 0.000 0.281 249 V C 1.507 177.512 176.094 -0.149 0.000 1.031 249 V CA 0.643 62.869 62.300 -0.124 0.000 1.038 249 V CB 1.030 32.778 31.823 -0.125 0.000 0.981 249 V HN 0.481 nan 8.190 nan 0.000 0.478 250 C N 3.794 123.000 119.300 -0.155 0.000 3.019 250 C HA 0.282 4.757 4.460 0.025 0.000 0.295 250 C C 0.938 175.817 174.990 -0.185 0.000 1.256 250 C CA -0.340 58.569 59.018 -0.181 0.000 1.706 250 C CB -0.622 27.006 27.740 -0.187 0.000 2.153 250 C HN 0.836 nan 8.230 nan 0.000 0.618 251 K N 1.679 121.965 120.400 -0.189 0.000 2.471 251 K HA 0.555 4.890 4.320 0.025 0.000 0.252 251 K C -1.461 174.986 176.600 -0.254 0.000 0.938 251 K CA -0.332 55.827 56.287 -0.214 0.000 0.796 251 K CB 0.740 33.128 32.500 -0.186 0.000 1.161 251 K HN 0.004 nan 8.250 nan 0.000 0.425 252 I N 3.559 123.920 120.570 -0.349 0.000 2.390 252 I HA 0.235 4.420 4.170 0.025 0.000 0.283 252 I C -0.720 175.222 176.117 -0.292 0.000 1.016 252 I CA -0.996 60.079 61.300 -0.376 0.000 1.151 252 I CB 0.820 38.378 38.000 -0.737 0.000 1.293 252 I HN 0.546 nan 8.210 nan 0.000 0.458 253 N N 5.187 123.757 118.700 -0.217 0.000 2.470 253 N HA 0.373 5.128 4.740 0.025 0.000 0.268 253 N C -0.513 174.975 175.510 -0.037 0.000 1.136 253 N CA 0.019 52.960 53.050 -0.182 0.000 0.961 253 N CB 1.682 39.996 38.487 -0.289 0.000 1.067 253 N HN 0.316 nan 8.380 nan 0.000 0.468 254 V N 2.076 122.009 119.914 0.032 0.000 2.567 254 V HA 0.227 4.361 4.120 0.025 0.000 0.298 254 V C -0.001 176.238 176.094 0.242 0.000 1.047 254 V CA -0.486 61.931 62.300 0.196 0.000 0.880 254 V CB 1.927 33.979 31.823 0.382 0.000 1.009 254 V HN 0.658 nan 8.190 nan 0.000 0.429 255 D N 1.711 122.211 120.400 0.168 0.000 2.829 255 D HA 0.021 4.676 4.640 0.025 0.000 0.250 255 D C 1.839 178.186 176.300 0.078 0.000 1.304 255 D CA 1.122 55.196 54.000 0.123 0.000 1.197 255 D CB 0.711 41.564 40.800 0.088 0.000 1.501 255 D HN 0.359 nan 8.370 nan 0.000 0.424 256 S N 0.847 116.587 115.700 0.065 0.000 2.370 256 S HA -0.154 4.331 4.470 0.025 0.000 0.226 256 S C 1.264 175.879 174.600 0.024 0.000 1.033 256 S CA 1.570 59.789 58.200 0.031 0.000 1.011 256 S CB -0.383 62.829 63.200 0.021 0.000 0.852 256 S HN 0.305 nan 8.310 nan 0.000 0.457 257 D N 1.201 121.630 120.400 0.047 0.000 2.133 257 D HA -0.055 4.599 4.640 0.025 0.000 0.195 257 D C 2.194 178.503 176.300 0.014 0.000 0.997 257 D CA 1.146 55.168 54.000 0.036 0.000 0.840 257 D CB -0.422 40.420 40.800 0.070 0.000 0.947 257 D HN 0.276 nan 8.370 nan 0.000 0.452 258 S N -0.025 115.688 115.700 0.021 0.000 2.355 258 S HA -0.074 4.411 4.470 0.025 0.000 0.222 258 S C 1.879 176.472 174.600 -0.012 0.000 1.031 258 S CA 0.584 58.778 58.200 -0.010 0.000 0.993 258 S CB 0.039 63.237 63.200 -0.003 0.000 0.859 258 S HN 0.234 nan 8.310 nan 0.000 0.453 259 R N 0.818 121.316 120.500 -0.003 0.000 2.133 259 R HA -0.158 4.197 4.340 0.025 0.000 0.245 259 R C 2.430 178.718 176.300 -0.020 0.000 1.137 259 R CA 1.939 58.029 56.100 -0.015 0.000 0.947 259 R CB -0.508 29.783 30.300 -0.015 0.000 0.865 259 R HN 0.414 nan 8.270 nan 0.000 0.437 260 M N -0.277 119.313 119.600 -0.017 0.000 2.117 260 M HA -0.120 4.375 4.480 0.025 0.000 0.262 260 M C 2.575 178.864 176.300 -0.018 0.000 1.065 260 M CA 1.639 56.927 55.300 -0.020 0.000 1.114 260 M CB -0.326 32.260 32.600 -0.023 0.000 1.361 260 M HN 0.284 nan 8.290 nan 0.000 0.408 261 A N 0.403 123.212 122.820 -0.019 0.000 1.865 261 A HA -0.250 4.085 4.320 0.025 0.000 0.217 261 A C 2.192 179.762 177.584 -0.024 0.000 1.191 261 A CA 2.091 54.116 52.037 -0.021 0.000 0.623 261 A CB -0.760 18.221 19.000 -0.031 0.000 0.826 261 A HN 0.547 nan 8.150 nan 0.000 0.444 262 M N -0.835 118.748 119.600 -0.027 0.000 2.080 262 M HA -0.156 4.338 4.480 0.025 0.000 0.260 262 M C 2.099 178.374 176.300 -0.041 0.000 1.068 262 M CA 2.368 57.652 55.300 -0.027 0.000 1.109 262 M CB -0.369 32.219 32.600 -0.020 0.000 1.342 262 M HN 0.384 nan 8.290 nan 0.000 0.405 263 T N -0.053 114.473 114.554 -0.046 0.000 2.833 263 T HA -0.053 4.311 4.350 0.025 0.000 0.269 263 T C 1.526 176.183 174.700 -0.073 0.000 1.054 263 T CA 1.337 63.393 62.100 -0.073 0.000 1.135 263 T CB -0.687 68.149 68.868 -0.053 0.000 0.869 263 T HN 0.711 nan 8.240 nan 0.000 0.466 264 G N 0.887 109.668 108.800 -0.031 0.000 2.402 264 G HA2 0.015 3.989 3.960 0.025 0.000 0.216 264 G HA3 0.015 3.989 3.960 0.025 0.000 0.216 264 G C 1.783 176.673 174.900 -0.017 0.000 1.162 264 G CA 0.744 45.848 45.100 0.006 0.000 0.777 264 G HN 0.553 nan 8.290 nan 0.000 0.539 265 A N 0.525 123.324 122.820 -0.034 0.000 2.015 265 A HA 0.149 4.483 4.320 0.025 0.000 0.219 265 A C 2.338 179.876 177.584 -0.077 0.000 1.163 265 A CA 0.943 52.956 52.037 -0.041 0.000 0.646 265 A CB -0.214 18.775 19.000 -0.019 0.000 0.806 265 A HN 0.372 nan 8.150 nan 0.000 0.448 266 I N -1.015 119.473 120.570 -0.135 0.000 2.193 266 I HA -0.197 3.988 4.170 0.025 0.000 0.240 266 I C 2.644 178.477 176.117 -0.473 0.000 1.084 266 I CA 1.118 62.235 61.300 -0.304 0.000 1.365 266 I CB -0.717 37.029 38.000 -0.424 0.000 1.064 266 I HN 0.304 nan 8.210 nan 0.000 0.410 267 R N 1.087 121.369 120.500 -0.364 0.000 2.103 267 R HA -0.240 4.115 4.340 0.025 0.000 0.242 267 R C 2.346 178.507 176.300 -0.231 0.000 1.142 267 R CA 1.684 57.647 56.100 -0.229 0.000 0.960 267 R CB -0.394 29.876 30.300 -0.051 0.000 0.858 267 R HN 0.340 nan 8.270 nan 0.000 0.439 268 K N 0.755 120.936 120.400 -0.365 0.000 2.026 268 K HA -0.141 4.194 4.320 0.025 0.000 0.208 268 K C 1.980 178.405 176.600 -0.291 0.000 1.048 268 K CA 1.580 57.454 56.287 -0.688 0.000 0.929 268 K CB -0.001 32.215 32.500 -0.474 0.000 0.713 268 K HN 0.004 nan 8.250 nan 0.000 0.439 269 V N 1.104 120.982 119.914 -0.060 0.000 2.332 269 V HA -0.241 3.894 4.120 0.025 0.000 0.248 269 V C 2.215 178.468 176.094 0.265 0.000 1.055 269 V CA 1.661 64.050 62.300 0.147 0.000 1.038 269 V CB -0.622 31.342 31.823 0.235 0.000 0.651 269 V HN 0.241 nan 8.190 nan 0.000 0.450 270 F N -0.095 119.797 119.950 -0.097 0.000 2.134 270 F HA -0.118 4.423 4.527 0.023 0.000 0.299 270 F C 2.313 178.079 175.800 -0.057 0.000 1.097 270 F CA 0.967 58.916 58.000 -0.086 0.000 1.264 270 F CB -1.104 37.820 39.000 -0.127 0.000 1.001 270 F HN -0.036 nan 8.300 nan 0.000 0.479 271 V N -0.395 119.573 119.914 0.090 0.000 2.283 271 V HA -0.234 3.901 4.120 0.025 0.000 0.243 271 V C 2.243 178.331 176.094 -0.009 0.000 1.039 271 V CA 1.866 64.190 62.300 0.040 0.000 1.016 271 V CB -0.526 31.341 31.823 0.075 0.000 0.650 271 V HN 0.231 nan 8.190 nan 0.000 0.449 272 E N -1.024 119.137 120.200 -0.065 0.000 2.106 272 E HA -0.130 4.235 4.350 0.025 0.000 0.192 272 E C 0.341 176.729 176.600 -0.352 0.000 0.984 272 E CA 0.971 57.276 56.400 -0.157 0.000 0.806 272 E CB 0.082 29.733 29.700 -0.082 0.000 0.750 272 E HN 0.713 nan 8.360 nan 0.000 0.458 273 H N -1.007 118.068 119.070 0.008 0.000 2.380 273 H HA 0.124 4.695 4.556 0.026 0.000 0.231 273 H C -2.035 173.290 175.328 -0.003 0.000 1.415 273 H CA -1.480 54.575 56.048 0.012 0.000 1.433 273 H CB 0.944 30.718 29.762 0.021 0.000 1.544 273 H HN 0.080 nan 8.280 nan 0.000 0.503 274 P HA -0.143 nan 4.420 nan 0.000 0.239 274 P C 1.000 178.293 177.300 -0.012 0.000 1.184 274 P CA 0.884 63.969 63.100 -0.026 0.000 0.760 274 P CB 0.572 32.255 31.700 -0.027 0.000 0.884 275 E N 0.134 120.366 120.200 0.052 0.000 2.472 275 E HA 0.040 4.405 4.350 0.025 0.000 0.196 275 E C 0.108 176.794 176.600 0.143 0.000 1.033 275 E CA 0.161 56.612 56.400 0.085 0.000 0.886 275 E CB -0.032 29.719 29.700 0.085 0.000 0.944 275 E HN 0.179 nan 8.360 nan 0.000 0.492 276 K N 0.616 121.078 120.400 0.103 0.000 2.174 276 K HA 0.283 4.618 4.320 0.025 0.000 0.275 276 K C -0.108 176.569 176.600 0.128 0.000 1.015 276 K CA -0.379 55.941 56.287 0.054 0.000 0.933 276 K CB 0.595 33.114 32.500 0.031 0.000 1.025 276 K HN 0.122 nan 8.250 nan 0.000 0.463 277 F N -1.893 118.094 119.950 0.063 0.000 2.915 277 F HA 0.262 4.803 4.527 0.024 0.000 0.347 277 F C -0.006 175.867 175.800 0.121 0.000 1.104 277 F CA -0.890 57.167 58.000 0.094 0.000 1.126 277 F CB 0.336 39.351 39.000 0.026 0.000 1.145 277 F HN 0.292 nan 8.300 nan 0.000 0.541 278 D N 4.142 124.305 120.400 -0.395 0.000 2.339 278 D HA 0.189 4.844 4.640 0.025 0.000 0.256 278 D C -1.741 174.360 176.300 -0.332 0.000 1.214 278 D CA -2.144 51.665 54.000 -0.318 0.000 0.877 278 D CB 1.784 42.340 40.800 -0.406 0.000 1.111 278 D HN -0.017 nan 8.370 nan 0.000 0.478 279 P HA -0.065 nan 4.420 nan 0.000 0.220 279 P C 1.140 177.983 177.300 -0.762 0.000 1.148 279 P CA 0.895 63.465 63.100 -0.884 0.000 0.803 279 P CB 0.270 31.787 31.700 -0.305 0.000 0.782 280 R N -0.379 119.884 120.500 -0.396 0.000 2.127 280 R HA -0.138 4.216 4.340 0.025 0.000 0.238 280 R C 1.607 177.747 176.300 -0.266 0.000 1.134 280 R CA 1.426 57.364 56.100 -0.269 0.000 0.975 280 R CB -0.782 29.412 30.300 -0.176 0.000 0.865 280 R HN 0.224 nan 8.270 nan 0.000 0.447 281 D N -0.479 119.742 120.400 -0.299 0.000 2.219 281 D HA -0.149 4.506 4.640 0.025 0.000 0.205 281 D C 1.483 177.750 176.300 -0.054 0.000 0.970 281 D CA 1.280 55.181 54.000 -0.166 0.000 0.851 281 D CB 0.039 40.770 40.800 -0.115 0.000 0.943 281 D HN 0.493 nan 8.370 nan 0.000 0.488 282 Y N -2.098 118.214 120.300 0.020 0.000 2.607 282 Y HA 0.270 4.836 4.550 0.028 0.000 0.276 282 Y C 1.761 177.653 175.900 -0.012 0.000 1.117 282 Y CA -0.336 57.780 58.100 0.027 0.000 1.273 282 Y CB -0.542 37.992 38.460 0.124 0.000 1.282 282 Y HN -0.250 nan 8.280 nan 0.000 0.514 283 L N 1.786 122.949 121.223 -0.100 0.000 2.141 283 L HA 0.065 4.419 4.340 0.025 0.000 0.209 283 L C 2.441 179.287 176.870 -0.039 0.000 1.094 283 L CA 1.671 56.493 54.840 -0.031 0.000 0.763 283 L CB -1.404 40.593 42.059 -0.103 0.000 0.908 283 L HN 0.535 nan 8.230 nan 0.000 0.437 284 G N -0.065 108.690 108.800 -0.074 0.000 2.453 284 G HA2 -0.197 3.778 3.960 0.025 0.000 0.215 284 G HA3 -0.197 3.778 3.960 0.025 0.000 0.215 284 G C -0.520 174.360 174.900 -0.032 0.000 1.201 284 G CA 0.643 45.709 45.100 -0.055 0.000 0.784 284 G HN 0.301 nan 8.290 nan 0.000 0.545 285 P HA -0.075 nan 4.420 nan 0.000 0.217 285 P C 2.051 179.346 177.300 -0.009 0.000 1.148 285 P CA 1.771 64.865 63.100 -0.011 0.000 0.828 285 P CB -0.368 31.334 31.700 0.003 0.000 0.783 286 G N -0.264 108.537 108.800 0.002 0.000 2.402 286 G HA2 -0.254 3.721 3.960 0.025 0.000 0.216 286 G HA3 -0.254 3.721 3.960 0.025 0.000 0.216 286 G C 1.686 176.576 174.900 -0.017 0.000 1.162 286 G CA 0.645 45.742 45.100 -0.004 0.000 0.777 286 G HN 0.206 nan 8.290 nan 0.000 0.539 287 R N 0.465 120.954 120.500 -0.018 0.000 2.096 287 R HA -0.140 4.215 4.340 0.025 0.000 0.240 287 R C 1.847 178.125 176.300 -0.037 0.000 1.139 287 R CA 2.104 58.188 56.100 -0.026 0.000 0.952 287 R CB -0.302 29.984 30.300 -0.024 0.000 0.854 287 R HN 0.207 nan 8.270 nan 0.000 0.436 288 D N -0.202 120.178 120.400 -0.033 0.000 2.224 288 D HA -0.042 4.612 4.640 0.025 0.000 0.205 288 D C 1.631 177.907 176.300 -0.040 0.000 0.965 288 D CA 1.191 55.169 54.000 -0.037 0.000 0.852 288 D CB -0.053 40.729 40.800 -0.030 0.000 0.947 288 D HN 0.435 nan 8.370 nan 0.000 0.494 289 A N 0.737 123.536 122.820 -0.035 0.000 1.929 289 A HA -0.075 4.260 4.320 0.025 0.000 0.216 289 A C 2.299 179.852 177.584 -0.052 0.000 1.176 289 A CA 0.551 52.567 52.037 -0.035 0.000 0.628 289 A CB -0.488 18.498 19.000 -0.024 0.000 0.816 289 A HN 0.134 nan 8.150 nan 0.000 0.444 290 I N -0.350 120.184 120.570 -0.061 0.000 2.090 290 I HA -0.258 3.927 4.170 0.025 0.000 0.236 290 I C 2.642 178.685 176.117 -0.124 0.000 1.064 290 I CA 1.898 63.144 61.300 -0.091 0.000 1.324 290 I CB -1.057 36.889 38.000 -0.091 0.000 1.044 290 I HN 0.264 nan 8.210 nan 0.000 0.399 291 T N 0.430 114.917 114.554 -0.112 0.000 2.620 291 T HA -0.241 4.124 4.350 0.025 0.000 0.267 291 T C 1.786 176.425 174.700 -0.102 0.000 1.044 291 T CA 1.653 63.684 62.100 -0.114 0.000 1.161 291 T CB -0.336 68.483 68.868 -0.083 0.000 0.862 291 T HN 0.298 nan 8.240 nan 0.000 0.438 292 E N 0.565 120.719 120.200 -0.076 0.000 2.110 292 E HA -0.034 4.330 4.350 0.025 0.000 0.193 292 E C 2.082 178.639 176.600 -0.071 0.000 0.988 292 E CA 0.635 56.997 56.400 -0.064 0.000 0.804 292 E CB -0.421 29.252 29.700 -0.044 0.000 0.745 292 E HN 0.403 nan 8.360 nan 0.000 0.458 293 M N -0.046 119.507 119.600 -0.079 0.000 2.349 293 M HA -0.070 4.424 4.480 0.025 0.000 0.266 293 M C 1.418 177.654 176.300 -0.107 0.000 1.076 293 M CA 0.848 56.103 55.300 -0.076 0.000 1.126 293 M CB -0.041 32.522 32.600 -0.061 0.000 1.392 293 M HN 0.053 nan 8.290 nan 0.000 0.440 294 L N 0.217 121.347 121.223 -0.155 0.000 2.341 294 L HA 0.060 4.414 4.340 0.025 0.000 0.214 294 L C 2.065 178.833 176.870 -0.169 0.000 1.115 294 L CA 0.946 55.657 54.840 -0.214 0.000 0.820 294 L CB -0.707 41.133 42.059 -0.365 0.000 0.944 294 L HN 0.225 nan 8.230 nan 0.000 0.452 295 I N 0.107 120.598 120.570 -0.132 0.000 2.133 295 I HA -0.192 3.992 4.170 0.025 0.000 0.238 295 I C -0.314 175.739 176.117 -0.107 0.000 1.074 295 I CA 1.206 62.443 61.300 -0.105 0.000 1.342 295 I CB -1.153 36.798 38.000 -0.082 0.000 1.053 295 I HN 0.177 nan 8.210 nan 0.000 0.404 296 P HA -0.224 nan 4.420 nan 0.000 0.216 296 P C 1.473 178.671 177.300 -0.171 0.000 1.150 296 P CA 1.567 64.607 63.100 -0.101 0.000 0.843 296 P CB -0.043 31.612 31.700 -0.076 0.000 0.787 297 K N -0.504 119.746 120.400 -0.250 0.000 2.026 297 K HA -0.103 4.232 4.320 0.025 0.000 0.208 297 K C 2.053 178.151 176.600 -0.837 0.000 1.048 297 K CA 1.218 57.185 56.287 -0.534 0.000 0.929 297 K CB -0.533 31.712 32.500 -0.425 0.000 0.713 297 K HN 0.063 nan 8.250 nan 0.000 0.439 298 I N 1.009 121.340 120.570 -0.398 0.000 2.179 298 I HA -0.299 3.886 4.170 0.025 0.000 0.242 298 I C 2.209 178.275 176.117 -0.085 0.000 1.088 298 I CA 1.343 62.545 61.300 -0.164 0.000 1.357 298 I CB -0.129 37.873 38.000 0.004 0.000 1.051 298 I HN 0.128 nan 8.210 nan 0.000 0.409 299 K N 0.731 121.075 120.400 -0.093 0.000 2.063 299 K HA -0.198 4.137 4.320 0.025 0.000 0.208 299 K C 2.216 178.817 176.600 0.002 0.000 1.048 299 K CA 1.673 57.939 56.287 -0.034 0.000 0.928 299 K CB -0.286 32.189 32.500 -0.041 0.000 0.713 299 K HN 0.343 nan 8.250 nan 0.000 0.442 300 A N 0.737 123.529 122.820 -0.047 0.000 1.930 300 A HA -0.127 4.208 4.320 0.025 0.000 0.217 300 A C 1.838 179.566 177.584 0.240 0.000 1.175 300 A CA 1.169 53.239 52.037 0.055 0.000 0.627 300 A CB -0.565 18.448 19.000 0.023 0.000 0.815 300 A HN 0.163 nan 8.150 nan 0.000 0.443 301 F N -0.586 119.416 119.950 0.086 0.000 2.171 301 F HA 0.142 4.683 4.527 0.023 0.000 0.300 301 F C 2.244 178.117 175.800 0.122 0.000 1.090 301 F CA 0.805 58.864 58.000 0.098 0.000 1.293 301 F CB -1.164 37.897 39.000 0.102 0.000 1.013 301 F HN 0.440 nan 8.300 nan 0.000 0.486 302 G N -1.008 107.965 108.800 0.288 0.000 2.168 302 G HA2 -0.259 3.716 3.960 0.025 0.000 0.197 302 G HA3 -0.259 3.716 3.960 0.025 0.000 0.197 302 G C 1.107 176.061 174.900 0.091 0.000 0.997 302 G CA 0.599 45.821 45.100 0.203 0.000 0.658 302 G HN 0.462 nan 8.290 nan 0.000 0.513 303 S N -0.476 115.283 115.700 0.097 0.000 2.558 303 S HA 0.630 5.115 4.470 0.025 0.000 0.217 303 S C 1.375 175.961 174.600 -0.023 0.000 0.975 303 S CA 1.182 59.319 58.200 -0.104 0.000 0.912 303 S CB 0.404 63.683 63.200 0.131 0.000 0.776 303 S HN 1.874 nan 8.310 nan 0.000 0.526 304 A N 0.996 123.829 122.820 0.022 0.000 2.488 304 A HA 0.550 4.885 4.320 0.025 0.000 0.249 304 A C 1.525 179.039 177.584 -0.118 0.000 1.083 304 A CA 0.193 52.214 52.037 -0.026 0.000 0.768 304 A CB -0.851 18.134 19.000 -0.024 0.000 1.017 304 A HN 1.439 nan 8.150 nan 0.000 0.496 305 G N 1.008 109.715 108.800 -0.155 0.000 2.217 305 G HA2 -0.235 3.739 3.960 0.025 0.000 0.246 305 G HA3 -0.235 3.739 3.960 0.025 0.000 0.246 305 G C 0.717 175.404 174.900 -0.355 0.000 0.990 305 G CA 0.606 45.551 45.100 -0.259 0.000 0.627 305 G HN 0.914 nan 8.290 nan 0.000 0.522 306 H N 0.208 119.151 119.070 -0.212 0.000 2.539 306 H HA 0.411 4.981 4.556 0.024 0.000 0.269 306 H C 2.700 177.939 175.328 -0.148 0.000 0.980 306 H CA 1.023 56.934 56.048 -0.228 0.000 1.152 306 H CB 0.141 29.626 29.762 -0.461 0.000 1.407 306 H HN 0.594 nan 8.280 nan 0.000 0.564 307 A N 0.767 123.551 122.820 -0.059 0.000 1.978 307 A HA -0.109 4.226 4.320 0.025 0.000 0.220 307 A C 2.535 179.990 177.584 -0.215 0.000 1.170 307 A CA 1.639 53.610 52.037 -0.110 0.000 0.636 307 A CB -0.743 18.210 19.000 -0.079 0.000 0.810 307 A HN 0.410 nan 8.150 nan 0.000 0.448 308 G N -1.288 107.416 108.800 -0.160 0.000 3.233 308 G HA2 0.179 4.153 3.960 0.025 0.000 0.227 308 G HA3 0.179 4.153 3.960 0.025 0.000 0.227 308 G C 0.500 175.324 174.900 -0.128 0.000 1.175 308 G CA 0.638 45.646 45.100 -0.153 0.000 0.781 308 G HN 0.367 nan 8.290 nan 0.000 0.542 309 D N 0.087 120.424 120.400 -0.105 0.000 2.144 309 D HA -0.008 4.647 4.640 0.025 0.000 0.199 309 D C 0.620 177.016 176.300 0.160 0.000 0.984 309 D CA 1.046 55.094 54.000 0.080 0.000 0.834 309 D CB -0.028 40.940 40.800 0.279 0.000 0.955 309 D HN 0.625 nan 8.370 nan 0.000 0.465 310 Y N -2.021 118.322 120.300 0.071 0.000 2.609 310 Y HA 0.607 5.172 4.550 0.025 0.000 0.342 310 Y C -0.328 175.614 175.900 0.070 0.000 1.058 310 Y CA -1.894 56.253 58.100 0.078 0.000 1.055 310 Y CB 0.989 39.508 38.460 0.097 0.000 1.292 310 Y HN -0.449 nan 8.280 nan 0.000 0.476 311 K N 1.526 122.062 120.400 0.226 0.000 2.285 311 K HA 0.429 4.763 4.320 0.025 0.000 0.286 311 K C -1.235 175.505 176.600 0.233 0.000 1.072 311 K CA -0.348 56.029 56.287 0.150 0.000 0.913 311 K CB 0.612 33.181 32.500 0.116 0.000 1.067 311 K HN 0.708 nan 8.250 nan 0.000 0.479 312 V N 5.675 125.697 119.914 0.181 0.000 2.540 312 V HA 0.010 4.145 4.120 0.025 0.000 0.297 312 V C -0.019 176.176 176.094 0.167 0.000 1.024 312 V CA -0.354 62.083 62.300 0.227 0.000 1.105 312 V CB 0.972 32.884 31.823 0.147 0.000 0.938 312 V HN 0.517 nan 8.190 nan 0.000 0.482 313 V N 6.259 126.291 119.914 0.197 0.000 2.488 313 V HA 0.233 4.368 4.120 0.025 0.000 0.277 313 V C 0.703 176.798 176.094 0.001 0.000 1.046 313 V CA -0.144 62.207 62.300 0.086 0.000 0.986 313 V CB 1.571 33.468 31.823 0.123 0.000 0.989 313 V HN 1.074 nan 8.190 nan 0.000 0.475 314 S N 5.099 120.769 115.700 -0.050 0.000 2.603 314 S HA 0.342 4.827 4.470 0.025 0.000 0.268 314 S C 1.063 175.587 174.600 -0.127 0.000 1.317 314 S CA -0.584 57.584 58.200 -0.054 0.000 1.012 314 S CB 0.675 63.850 63.200 -0.042 0.000 0.926 314 S HN 0.505 nan 8.310 nan 0.000 0.539 315 L N 0.319 121.496 121.223 -0.077 0.000 2.079 315 L HA -0.125 4.230 4.340 0.025 0.000 0.210 315 L C 2.916 179.707 176.870 -0.132 0.000 1.081 315 L CA 1.733 56.519 54.840 -0.090 0.000 0.752 315 L CB -0.650 41.398 42.059 -0.019 0.000 0.896 315 L HN 0.774 nan 8.230 nan 0.000 0.433 316 E N 0.856 120.992 120.200 -0.108 0.000 2.038 316 E HA -0.239 4.126 4.350 0.025 0.000 0.195 316 E C 1.971 178.471 176.600 -0.167 0.000 1.000 316 E CA 1.645 57.981 56.400 -0.106 0.000 0.803 316 E CB -0.051 29.606 29.700 -0.072 0.000 0.750 316 E HN 0.478 nan 8.360 nan 0.000 0.448 317 E N -0.421 119.648 120.200 -0.217 0.000 2.268 317 E HA -0.068 4.296 4.350 0.025 0.000 0.195 317 E C 1.800 178.033 176.600 -0.612 0.000 0.995 317 E CA 0.673 56.886 56.400 -0.310 0.000 0.836 317 E CB -0.100 29.447 29.700 -0.254 0.000 0.763 317 E HN 0.321 nan 8.360 nan 0.000 0.491 318 A N 1.574 123.958 122.820 -0.727 0.000 2.119 318 A HA -0.145 4.189 4.320 0.025 0.000 0.217 318 A C 1.819 179.036 177.584 -0.612 0.000 1.153 318 A CA 0.841 52.157 52.037 -1.202 0.000 0.692 318 A CB -0.146 18.368 19.000 -0.810 0.000 0.799 318 A HN 0.037 nan 8.150 nan 0.000 0.458 319 K N -0.142 120.089 120.400 -0.282 0.000 2.209 319 K HA -0.063 4.272 4.320 0.025 0.000 0.204 319 K C 2.120 178.686 176.600 -0.057 0.000 1.048 319 K CA 1.006 57.266 56.287 -0.045 0.000 0.940 319 K CB -0.237 32.234 32.500 -0.048 0.000 0.729 319 K HN 0.461 nan 8.250 nan 0.000 0.451 320 A N 0.692 123.391 122.820 -0.202 0.000 1.968 320 A HA -0.120 4.215 4.320 0.025 0.000 0.217 320 A C 1.431 178.985 177.584 -0.051 0.000 1.169 320 A CA 0.624 52.587 52.037 -0.123 0.000 0.638 320 A CB -0.557 18.354 19.000 -0.150 0.000 0.812 320 A HN 0.353 nan 8.150 nan 0.000 0.446 321 W N -1.243 119.882 121.300 -0.291 0.000 2.421 321 W HA -0.055 4.619 4.660 0.024 0.000 0.270 321 W C 0.761 176.991 176.519 -0.481 0.000 1.233 321 W CA 0.645 57.701 57.345 -0.481 0.000 1.226 321 W CB -0.911 28.055 29.460 -0.824 0.000 1.121 321 W HN 0.545 nan 8.180 nan 0.000 0.579 322 Y N -0.468 119.904 120.300 0.121 0.000 2.531 322 Y HA 0.236 4.800 4.550 0.023 0.000 0.249 322 Y C 0.657 176.588 175.900 0.051 0.000 1.168 322 Y CA -0.360 57.777 58.100 0.061 0.000 1.226 322 Y CB -0.233 38.242 38.460 0.026 0.000 1.177 322 Y HN -0.254 nan 8.280 nan 0.000 0.527 323 K N 0.000 120.483 120.400 0.139 0.000 2.780 323 K HA 0.000 4.335 4.320 0.025 0.000 0.191 323 K CA 0.000 56.340 56.287 0.088 0.000 0.838 323 K CB 0.000 32.538 32.500 0.063 0.000 1.064 323 K HN 0.000 nan 8.250 nan 0.000 0.543