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 3cls_1_D DATA FIRST_RESID 1 DATA SEQUENCE SKILVIAEHR RNDLRPVSLE LIGAANGLKK SGEDKVVVAV IGSQADAFVP DATA SEQUENCE ALSVNGVDEL VVVKGSSIDF DPDVFEASVS ALIAAHNPSV VLLPHSVDSL DATA SEQUENCE GYASSLASKT GYGFATDVYI VEYQGDELVA TRGGYNQKVN VEVDFPGKST DATA SEQUENCE VVLTIRPSVF KPLEGAGSPV VSNVDAPSVQ SRSQNKDYVE VGGGNDIDIT DATA SEQUENCE TVDFIMSIGR GIGEETNVEQ FRELADEAGA TLCCSCPIAD AGWLPKSRQV DATA SEQUENCE GQSGKVVGSC KLYVAMGISG SIQHMAGMKH VPTIIAVNTD PGASIFTIAK DATA SEQUENCE YGIVADIFDI EEELKAQL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.594 174.600 -0.010 0.000 1.055 1 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 1 S CB 0.000 63.176 63.200 -0.039 0.000 0.593 2 K N 1.270 121.671 120.400 0.001 0.000 2.270 2 K HA 0.643 4.963 4.320 -0.000 0.000 0.255 2 K C -1.083 175.510 176.600 -0.011 0.000 0.936 2 K CA -0.568 55.719 56.287 -0.001 0.000 0.809 2 K CB 1.617 34.130 32.500 0.022 0.000 1.131 2 K HN 0.471 nan 8.250 nan 0.000 0.427 3 I N 3.963 124.519 120.570 -0.024 0.000 2.362 3 I HA 0.194 4.364 4.170 -0.000 0.000 0.289 3 I C -0.812 175.268 176.117 -0.062 0.000 0.994 3 I CA -1.078 60.200 61.300 -0.036 0.000 1.158 3 I CB 1.246 39.229 38.000 -0.028 0.000 1.315 3 I HN 0.298 nan 8.210 nan 0.000 0.451 4 L N 8.719 129.899 121.223 -0.071 0.000 2.275 4 L HA 0.515 4.855 4.340 -0.000 0.000 0.288 4 L C -0.638 176.190 176.870 -0.070 0.000 1.046 4 L CA -0.197 54.591 54.840 -0.087 0.000 0.805 4 L CB 1.479 43.490 42.059 -0.080 0.000 1.193 4 L HN 0.289 nan 8.230 nan 0.000 0.426 5 V N 6.486 126.361 119.914 -0.064 0.000 2.417 5 V HA 0.440 4.560 4.120 -0.000 0.000 0.291 5 V C -0.128 175.957 176.094 -0.015 0.000 1.024 5 V CA -0.648 61.627 62.300 -0.041 0.000 0.861 5 V CB 1.700 33.497 31.823 -0.043 0.000 0.985 5 V HN 0.493 nan 8.190 nan 0.000 0.436 6 I N 4.602 125.187 120.570 0.024 0.000 2.297 6 I HA 0.483 4.653 4.170 -0.000 0.000 0.291 6 I C 0.821 176.987 176.117 0.081 0.000 1.033 6 I CA -0.116 61.226 61.300 0.071 0.000 1.253 6 I CB 0.824 38.919 38.000 0.158 0.000 1.396 6 I HN 0.698 nan 8.210 nan 0.000 0.476 7 A N 6.179 129.036 122.820 0.062 0.000 2.292 7 A HA 0.454 4.774 4.320 -0.000 0.000 0.265 7 A C 0.134 177.768 177.584 0.084 0.000 1.133 7 A CA -0.178 51.888 52.037 0.048 0.000 0.807 7 A CB 0.631 19.645 19.000 0.023 0.000 1.102 7 A HN 0.767 nan 8.150 nan 0.000 0.502 8 E N -1.053 119.159 120.200 0.019 0.000 2.304 8 E HA 0.517 4.867 4.350 -0.000 0.000 0.277 8 E C -1.505 175.034 176.600 -0.102 0.000 0.898 8 E CA -0.535 55.849 56.400 -0.026 0.000 0.764 8 E CB 1.309 30.977 29.700 -0.054 0.000 1.216 8 E HN 0.945 nan 8.360 nan 0.000 0.419 9 H N 1.792 120.743 119.070 -0.199 0.000 2.980 9 H HA 0.743 5.299 4.556 -0.000 0.000 0.367 9 H C -1.061 174.203 175.328 -0.106 0.000 1.206 9 H CA -1.145 54.712 56.048 -0.318 0.000 1.126 9 H CB 1.611 30.828 29.762 -0.908 0.000 1.838 9 H HN 0.453 nan 8.280 nan 0.000 0.552 10 R N 1.261 121.772 120.500 0.017 0.000 2.561 10 R HA 0.380 4.720 4.340 -0.000 0.000 0.266 10 R C -0.844 175.497 176.300 0.068 0.000 1.091 10 R CA -0.832 55.278 56.100 0.017 0.000 0.927 10 R CB 1.153 31.395 30.300 -0.097 0.000 1.240 10 R HN 0.920 nan 8.270 nan 0.000 0.449 11 R N 3.034 123.584 120.500 0.084 0.000 3.333 11 R HA -0.269 4.071 4.340 -0.000 0.000 0.256 11 R C -0.566 175.813 176.300 0.132 0.000 1.010 11 R CA 1.277 57.398 56.100 0.035 0.000 0.680 11 R CB -1.891 28.294 30.300 -0.192 0.000 1.102 11 R HN 1.099 nan 8.270 nan 0.000 0.440 12 N N -1.723 117.144 118.700 0.278 0.000 2.936 12 N HA -0.183 4.557 4.740 -0.000 0.000 0.236 12 N C -0.939 174.807 175.510 0.392 0.000 0.930 12 N CA 1.699 54.928 53.050 0.298 0.000 0.966 12 N CB -0.316 38.243 38.487 0.119 0.000 1.090 12 N HN 0.403 nan 8.380 nan 0.000 0.592 13 D N 0.340 120.945 120.400 0.342 0.000 2.498 13 D HA 0.377 5.017 4.640 -0.000 0.000 0.247 13 D C -0.501 175.906 176.300 0.179 0.000 1.070 13 D CA -0.566 53.594 54.000 0.267 0.000 0.842 13 D CB 1.627 42.494 40.800 0.112 0.000 1.361 13 D HN 0.006 nan 8.370 nan 0.000 0.484 14 L N 2.118 123.427 121.223 0.143 0.000 2.410 14 L HA 0.211 4.551 4.340 -0.000 0.000 0.273 14 L C 0.275 177.133 176.870 -0.019 0.000 1.152 14 L CA 0.079 54.889 54.840 -0.051 0.000 0.855 14 L CB 0.238 42.307 42.059 0.016 0.000 1.129 14 L HN 0.178 nan 8.230 nan 0.000 0.463 15 R N 6.680 127.149 120.500 -0.051 0.000 2.340 15 R HA 0.204 4.544 4.340 -0.000 0.000 0.300 15 R C -1.611 174.674 176.300 -0.025 0.000 1.069 15 R CA -1.427 54.649 56.100 -0.040 0.000 0.984 15 R CB 0.339 30.603 30.300 -0.059 0.000 1.003 15 R HN 0.534 nan 8.270 nan 0.000 0.459 16 P HA -0.133 nan 4.420 nan 0.000 0.225 16 P C 1.351 178.650 177.300 -0.000 0.000 1.148 16 P CA 0.538 63.634 63.100 -0.006 0.000 0.779 16 P CB 0.176 31.871 31.700 -0.009 0.000 0.780 17 V N 0.277 120.188 119.914 -0.004 0.000 2.453 17 V HA -0.287 3.833 4.120 -0.000 0.000 0.252 17 V C 2.206 178.306 176.094 0.011 0.000 1.068 17 V CA 2.490 64.795 62.300 0.009 0.000 1.070 17 V CB -1.248 30.577 31.823 0.004 0.000 0.664 17 V HN 0.117 nan 8.190 nan 0.000 0.461 18 S N 0.126 115.826 115.700 0.000 0.000 2.372 18 S HA -0.217 4.253 4.470 -0.000 0.000 0.227 18 S C 1.758 176.362 174.600 0.006 0.000 1.044 18 S CA 2.080 60.281 58.200 0.001 0.000 1.050 18 S CB -0.391 62.805 63.200 -0.007 0.000 0.901 18 S HN 0.592 nan 8.310 nan 0.000 0.447 19 L N 0.977 122.208 121.223 0.012 0.000 2.240 19 L HA -0.024 4.316 4.340 -0.000 0.000 0.211 19 L C 2.380 179.267 176.870 0.028 0.000 1.106 19 L CA 1.103 55.953 54.840 0.017 0.000 0.793 19 L CB -0.759 41.312 42.059 0.019 0.000 0.927 19 L HN 0.425 nan 8.230 nan 0.000 0.446 20 E N 0.457 120.681 120.200 0.040 0.000 2.072 20 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 20 E C 2.339 178.971 176.600 0.053 0.000 0.985 20 E CA 0.912 57.359 56.400 0.078 0.000 0.801 20 E CB -0.070 29.693 29.700 0.106 0.000 0.750 20 E HN 0.438 nan 8.360 nan 0.000 0.452 21 L N 0.660 121.887 121.223 0.007 0.000 2.083 21 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 21 L C 2.422 179.255 176.870 -0.062 0.000 1.083 21 L CA 0.925 55.732 54.840 -0.055 0.000 0.752 21 L CB -0.415 41.619 42.059 -0.042 0.000 0.899 21 L HN 0.158 nan 8.230 nan 0.000 0.433 22 I N -0.119 120.435 120.570 -0.025 0.000 2.252 22 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 22 I C 2.673 178.781 176.117 -0.014 0.000 1.102 22 I CA 1.388 62.675 61.300 -0.022 0.000 1.385 22 I CB -0.849 37.147 38.000 -0.006 0.000 1.064 22 I HN 0.247 nan 8.210 nan 0.000 0.414 23 G N 0.601 109.407 108.800 0.010 0.000 2.446 23 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 23 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 23 G C 1.880 176.795 174.900 0.024 0.000 1.168 23 G CA 0.909 46.032 45.100 0.039 0.000 0.771 23 G HN 0.490 nan 8.290 nan 0.000 0.551 24 A N 1.224 124.016 122.820 -0.046 0.000 1.883 24 A HA 0.161 4.481 4.320 -0.000 0.000 0.217 24 A C 2.848 180.329 177.584 -0.171 0.000 1.186 24 A CA 2.597 54.486 52.037 -0.247 0.000 0.624 24 A CB -0.914 17.668 19.000 -0.695 0.000 0.822 24 A HN 0.891 nan 8.150 nan 0.000 0.444 25 A N -0.005 122.740 122.820 -0.125 0.000 1.877 25 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 25 A C 2.005 179.571 177.584 -0.030 0.000 1.186 25 A CA 1.639 53.628 52.037 -0.079 0.000 0.620 25 A CB -0.689 18.271 19.000 -0.065 0.000 0.822 25 A HN 0.628 nan 8.150 nan 0.000 0.443 26 N N -0.210 118.481 118.700 -0.015 0.000 2.188 26 N HA -0.126 4.614 4.740 -0.000 0.000 0.184 26 N C 1.839 177.363 175.510 0.022 0.000 1.018 26 N CA 1.308 54.362 53.050 0.005 0.000 0.858 26 N CB -0.363 38.129 38.487 0.009 0.000 0.989 26 N HN 0.508 nan 8.380 nan 0.000 0.426 27 G N 1.003 109.821 108.800 0.031 0.000 2.443 27 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.219 27 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.219 27 G C 1.528 176.467 174.900 0.066 0.000 1.131 27 G CA 0.205 45.340 45.100 0.058 0.000 0.775 27 G HN 0.172 nan 8.290 nan 0.000 0.547 28 L N 0.789 122.042 121.223 0.050 0.000 2.202 28 L HA 0.298 4.638 4.340 -0.000 0.000 0.205 28 L C 1.710 178.690 176.870 0.184 0.000 1.083 28 L CA 0.568 55.464 54.840 0.093 0.000 0.790 28 L CB -0.381 41.687 42.059 0.015 0.000 0.942 28 L HN 0.274 nan 8.230 nan 0.000 0.452 29 K N 0.189 120.652 120.400 0.105 0.000 2.319 29 K HA -0.023 4.297 4.320 -0.000 0.000 0.265 29 K C 0.397 177.008 176.600 0.018 0.000 1.000 29 K CA 0.046 56.372 56.287 0.065 0.000 0.943 29 K CB 0.626 33.138 32.500 0.020 0.000 0.950 29 K HN 0.083 nan 8.250 nan 0.000 0.485 30 K N 0.387 120.742 120.400 -0.074 0.000 2.262 30 K HA 0.010 4.330 4.320 -0.000 0.000 0.200 30 K C 0.085 176.646 176.600 -0.065 0.000 1.049 30 K CA 0.624 56.843 56.287 -0.113 0.000 0.979 30 K CB 0.337 32.679 32.500 -0.265 0.000 0.773 30 K HN 0.824 nan 8.250 nan 0.000 0.474 31 S N -2.006 113.661 115.700 -0.054 0.000 2.588 31 S HA 0.383 4.853 4.470 -0.000 0.000 0.275 31 S C 0.898 175.485 174.600 -0.022 0.000 1.130 31 S CA -0.692 57.487 58.200 -0.035 0.000 0.855 31 S CB 1.475 64.651 63.200 -0.041 0.000 1.116 31 S HN 0.109 nan 8.310 nan 0.000 0.472 32 G N 0.406 109.197 108.800 -0.014 0.000 2.442 32 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.219 32 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.219 32 G C 1.317 176.211 174.900 -0.010 0.000 1.141 32 G CA 1.335 46.429 45.100 -0.009 0.000 0.763 32 G HN 1.094 nan 8.290 nan 0.000 0.554 33 E N 0.986 121.178 120.200 -0.014 0.000 2.160 33 E HA -0.068 4.282 4.350 -0.000 0.000 0.195 33 E C 1.159 177.751 176.600 -0.014 0.000 0.991 33 E CA 1.177 57.569 56.400 -0.013 0.000 0.810 33 E CB -0.587 29.103 29.700 -0.017 0.000 0.742 33 E HN 0.467 nan 8.360 nan 0.000 0.466 34 D N 0.463 120.851 120.400 -0.021 0.000 2.400 34 D HA 0.262 4.902 4.640 -0.000 0.000 0.238 34 D C -0.368 175.925 176.300 -0.013 0.000 1.157 34 D CA 0.214 54.202 54.000 -0.021 0.000 0.889 34 D CB 1.215 41.997 40.800 -0.029 0.000 1.199 34 D HN 0.108 nan 8.370 nan 0.000 0.436 35 K N 0.271 120.665 120.400 -0.011 0.000 2.316 35 K HA 0.518 4.838 4.320 -0.000 0.000 0.251 35 K C -0.563 176.024 176.600 -0.022 0.000 0.934 35 K CA -0.905 55.375 56.287 -0.012 0.000 0.802 35 K CB 2.246 34.743 32.500 -0.005 0.000 1.171 35 K HN 0.235 nan 8.250 nan 0.000 0.426 36 V N 2.292 122.189 119.914 -0.027 0.000 2.370 36 V HA 0.386 4.506 4.120 -0.000 0.000 0.279 36 V C -0.284 175.773 176.094 -0.061 0.000 1.029 36 V CA -0.754 61.521 62.300 -0.041 0.000 0.870 36 V CB 1.535 33.338 31.823 -0.033 0.000 0.984 36 V HN 0.625 nan 8.190 nan 0.000 0.451 37 V N 6.130 125.985 119.914 -0.098 0.000 2.370 37 V HA 0.453 4.573 4.120 -0.000 0.000 0.283 37 V C -0.077 175.936 176.094 -0.135 0.000 1.023 37 V CA -0.545 61.658 62.300 -0.161 0.000 0.857 37 V CB 1.786 33.415 31.823 -0.323 0.000 0.985 37 V HN 0.600 nan 8.190 nan 0.000 0.443 38 V N 4.089 123.942 119.914 -0.102 0.000 2.435 38 V HA 0.838 4.958 4.120 -0.000 0.000 0.290 38 V C 0.388 176.441 176.094 -0.069 0.000 1.030 38 V CA -0.404 61.856 62.300 -0.067 0.000 0.881 38 V CB 1.688 33.492 31.823 -0.032 0.000 0.983 38 V HN 0.989 nan 8.190 nan 0.000 0.445 39 A N 4.004 126.791 122.820 -0.054 0.000 2.355 39 A HA 0.881 5.201 4.320 -0.000 0.000 0.324 39 A C -0.965 176.614 177.584 -0.009 0.000 1.117 39 A CA -0.684 51.328 52.037 -0.042 0.000 0.785 39 A CB 1.956 20.919 19.000 -0.061 0.000 1.254 39 A HN 0.918 nan 8.150 nan 0.000 0.453 40 V N 3.590 123.508 119.914 0.008 0.000 2.577 40 V HA 0.647 4.767 4.120 -0.000 0.000 0.303 40 V C -1.248 174.875 176.094 0.048 0.000 1.042 40 V CA -0.518 61.816 62.300 0.057 0.000 0.872 40 V CB 1.305 33.178 31.823 0.082 0.000 0.998 40 V HN 0.724 nan 8.190 nan 0.000 0.423 41 I N 6.409 127.014 120.570 0.058 0.000 2.406 41 I HA 0.916 5.086 4.170 -0.000 0.000 0.290 41 I C 0.387 176.654 176.117 0.249 0.000 0.999 41 I CA -0.194 61.076 61.300 -0.050 0.000 1.124 41 I CB 1.899 39.517 38.000 -0.636 0.000 1.289 41 I HN 0.858 nan 8.210 nan 0.000 0.441 42 G N 2.388 111.304 108.800 0.194 0.000 2.404 42 G HA2 0.190 4.150 3.960 -0.000 0.000 0.298 42 G HA3 0.190 4.150 3.960 -0.000 0.000 0.298 42 G C 0.127 175.121 174.900 0.156 0.000 1.577 42 G CA -0.022 45.249 45.100 0.285 0.000 0.847 42 G HN 0.589 nan 8.290 nan 0.000 0.598 43 S N -0.719 115.064 115.700 0.138 0.000 2.447 43 S HA -0.055 4.415 4.470 -0.000 0.000 0.233 43 S C 1.143 175.778 174.600 0.060 0.000 1.006 43 S CA 1.490 59.738 58.200 0.079 0.000 0.957 43 S CB -0.006 63.234 63.200 0.065 0.000 0.773 43 S HN 0.593 nan 8.310 nan 0.000 0.507 44 Q N 0.099 119.945 119.800 0.078 0.000 2.211 44 Q HA 0.542 4.882 4.340 -0.000 0.000 0.301 44 Q C 0.942 176.917 176.000 -0.041 0.000 0.884 44 Q CA 0.128 55.937 55.803 0.010 0.000 1.115 44 Q CB 0.775 29.514 28.738 0.002 0.000 1.217 44 Q HN 0.618 nan 8.270 nan 0.000 0.451 45 A N 0.238 123.075 122.820 0.029 0.000 2.218 45 A HA -0.068 4.252 4.320 -0.000 0.000 0.209 45 A C 1.288 178.878 177.584 0.011 0.000 1.168 45 A CA 0.453 52.545 52.037 0.091 0.000 0.804 45 A CB 0.148 19.248 19.000 0.166 0.000 0.834 45 A HN 0.208 nan 8.150 nan 0.000 0.482 46 D N 0.766 121.133 120.400 -0.054 0.000 2.221 46 D HA -0.128 4.512 4.640 -0.000 0.000 0.204 46 D C 2.068 178.273 176.300 -0.158 0.000 0.982 46 D CA 1.285 55.244 54.000 -0.069 0.000 0.857 46 D CB -0.173 40.590 40.800 -0.061 0.000 0.934 46 D HN 0.467 nan 8.370 nan 0.000 0.475 47 A N -0.113 122.502 122.820 -0.342 0.000 2.024 47 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 47 A C 1.706 178.960 177.584 -0.550 0.000 1.164 47 A CA 0.829 52.561 52.037 -0.508 0.000 0.643 47 A CB -0.840 17.715 19.000 -0.741 0.000 0.806 47 A HN 0.237 nan 8.150 nan 0.000 0.451 48 F N -1.145 118.757 119.950 -0.079 0.000 2.797 48 F HA 0.055 4.582 4.527 -0.000 0.000 0.302 48 F C 2.096 177.876 175.800 -0.035 0.000 1.130 48 F CA 0.525 58.488 58.000 -0.061 0.000 1.387 48 F CB -0.008 38.938 39.000 -0.090 0.000 1.107 48 F HN 0.145 nan 8.300 nan 0.000 0.577 49 V N 1.410 121.360 119.914 0.059 0.000 2.343 49 V HA -0.123 3.997 4.120 -0.000 0.000 0.247 49 V C -0.618 175.499 176.094 0.038 0.000 1.051 49 V CA 1.762 64.091 62.300 0.048 0.000 1.036 49 V CB -1.190 30.645 31.823 0.020 0.000 0.654 49 V HN 0.087 nan 8.190 nan 0.000 0.451 50 P HA -0.117 nan 4.420 nan 0.000 0.215 50 P C 1.829 179.154 177.300 0.042 0.000 1.157 50 P CA 2.513 65.626 63.100 0.021 0.000 0.874 50 P CB -0.370 31.332 31.700 0.003 0.000 0.790 51 A N -1.427 121.436 122.820 0.072 0.000 2.119 51 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 51 A C 1.909 179.537 177.584 0.074 0.000 1.153 51 A CA 1.090 53.177 52.037 0.084 0.000 0.692 51 A CB -1.238 17.843 19.000 0.136 0.000 0.799 51 A HN 0.160 nan 8.150 nan 0.000 0.458 52 L N -0.595 120.674 121.223 0.077 0.000 2.693 52 L HA 0.147 4.487 4.340 -0.000 0.000 0.235 52 L C 0.390 177.281 176.870 0.034 0.000 1.127 52 L CA -0.064 54.808 54.840 0.053 0.000 0.914 52 L CB 0.505 42.601 42.059 0.062 0.000 1.193 52 L HN 0.078 nan 8.230 nan 0.000 0.502 53 S N 1.427 117.145 115.700 0.031 0.000 4.087 53 S HA 0.316 4.786 4.470 -0.000 0.000 0.213 53 S C 0.015 174.625 174.600 0.016 0.000 1.415 53 S CA -0.331 57.881 58.200 0.019 0.000 0.893 53 S CB -0.153 63.057 63.200 0.016 0.000 1.529 53 S HN 0.170 nan 8.310 nan 0.000 0.457 54 V N 0.028 119.951 119.914 0.015 0.000 3.141 54 V HA 0.625 4.745 4.120 -0.000 0.000 0.312 54 V C -0.072 176.028 176.094 0.010 0.000 1.157 54 V CA -1.619 60.690 62.300 0.014 0.000 1.041 54 V CB 1.309 33.143 31.823 0.017 0.000 1.071 54 V HN 0.328 nan 8.190 nan 0.000 0.441 55 N N 1.178 119.884 118.700 0.010 0.000 2.292 55 N HA 0.317 5.057 4.740 -0.000 0.000 0.258 55 N C 1.122 176.636 175.510 0.007 0.000 1.261 55 N CA 2.051 55.106 53.050 0.009 0.000 0.845 55 N CB 0.588 39.081 38.487 0.010 0.000 1.064 55 N HN 1.807 nan 8.380 nan 0.000 0.471 56 G N 1.371 110.173 108.800 0.004 0.000 2.176 56 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.232 56 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.232 56 G C -0.416 174.481 174.900 -0.005 0.000 0.986 56 G CA 0.199 45.300 45.100 0.001 0.000 0.643 56 G HN 0.602 nan 8.290 nan 0.000 0.522 57 V N 1.818 121.729 119.914 -0.005 0.000 2.347 57 V HA 0.394 4.514 4.120 -0.000 0.000 0.280 57 V C 0.674 176.761 176.094 -0.011 0.000 1.021 57 V CA -0.210 62.083 62.300 -0.011 0.000 0.847 57 V CB 1.540 33.359 31.823 -0.008 0.000 0.990 57 V HN 0.226 nan 8.190 nan 0.000 0.444 58 D N 2.834 123.224 120.400 -0.017 0.000 2.201 58 D HA 0.074 4.714 4.640 -0.000 0.000 0.209 58 D C 0.429 176.721 176.300 -0.013 0.000 0.961 58 D CA 0.858 54.850 54.000 -0.012 0.000 0.861 58 D CB 0.926 41.719 40.800 -0.012 0.000 0.997 58 D HN 0.649 nan 8.370 nan 0.000 0.486 59 E N 0.319 120.502 120.200 -0.028 0.000 2.272 59 E HA 0.505 4.855 4.350 -0.000 0.000 0.269 59 E C -0.942 175.630 176.600 -0.047 0.000 0.877 59 E CA -0.465 55.917 56.400 -0.031 0.000 0.755 59 E CB 3.034 32.712 29.700 -0.037 0.000 1.192 59 E HN -0.083 nan 8.360 nan 0.000 0.422 60 L N 3.171 124.379 121.223 -0.026 0.000 2.372 60 L HA 0.473 4.813 4.340 -0.000 0.000 0.274 60 L C -1.451 175.412 176.870 -0.011 0.000 0.988 60 L CA -0.917 53.911 54.840 -0.020 0.000 0.833 60 L CB 1.583 43.642 42.059 -0.000 0.000 1.236 60 L HN 0.366 nan 8.230 nan 0.000 0.410 61 V N 5.483 125.385 119.914 -0.021 0.000 2.357 61 V HA 0.313 4.433 4.120 -0.000 0.000 0.284 61 V C 0.048 176.145 176.094 0.005 0.000 1.018 61 V CA -0.643 61.657 62.300 -0.001 0.000 0.841 61 V CB 1.843 33.664 31.823 -0.003 0.000 0.991 61 V HN 0.432 nan 8.190 nan 0.000 0.437 62 V N 6.151 126.075 119.914 0.015 0.000 2.385 62 V HA 0.292 4.412 4.120 -0.000 0.000 0.269 62 V C 0.094 176.193 176.094 0.009 0.000 1.043 62 V CA -0.399 61.913 62.300 0.021 0.000 0.906 62 V CB 1.441 33.279 31.823 0.025 0.000 0.995 62 V HN 0.622 nan 8.190 nan 0.000 0.467 63 V N 4.833 124.744 119.914 -0.004 0.000 2.350 63 V HA 0.535 4.655 4.120 -0.000 0.000 0.276 63 V C 0.532 176.618 176.094 -0.014 0.000 1.028 63 V CA -0.723 61.561 62.300 -0.027 0.000 0.860 63 V CB 1.127 32.903 31.823 -0.078 0.000 0.990 63 V HN 0.919 nan 8.190 nan 0.000 0.453 64 K N 3.139 123.536 120.400 -0.006 0.000 2.264 64 K HA 0.766 5.086 4.320 -0.000 0.000 0.277 64 K C 0.336 176.933 176.600 -0.004 0.000 1.067 64 K CA 0.174 56.465 56.287 0.007 0.000 0.900 64 K CB 1.229 33.734 32.500 0.008 0.000 1.124 64 K HN 0.998 nan 8.250 nan 0.000 0.469 65 G N -0.370 108.431 108.800 0.002 0.000 2.938 65 G HA2 0.422 4.382 3.960 -0.000 0.000 0.258 65 G HA3 0.422 4.382 3.960 -0.000 0.000 0.258 65 G C 1.213 176.120 174.900 0.011 0.000 1.356 65 G CA 0.393 45.489 45.100 -0.007 0.000 1.052 65 G HN 0.914 nan 8.290 nan 0.000 0.550 66 S N -1.279 114.423 115.700 0.003 0.000 2.461 66 S HA 0.077 4.547 4.470 -0.000 0.000 0.228 66 S C 1.259 175.868 174.600 0.016 0.000 1.005 66 S CA 0.862 59.065 58.200 0.004 0.000 0.942 66 S CB -0.364 62.830 63.200 -0.010 0.000 0.776 66 S HN 1.069 nan 8.310 nan 0.000 0.514 67 S N 0.020 115.738 115.700 0.030 0.000 2.578 67 S HA 0.642 5.112 4.470 -0.000 0.000 0.301 67 S C 0.835 175.498 174.600 0.105 0.000 1.091 67 S CA -0.974 57.252 58.200 0.043 0.000 1.032 67 S CB 0.954 64.159 63.200 0.008 0.000 1.064 67 S HN 0.188 nan 8.310 nan 0.000 0.508 68 I N 0.602 121.243 120.570 0.118 0.000 2.162 68 I HA -0.027 4.143 4.170 -0.000 0.000 0.238 68 I C 0.542 176.841 176.117 0.303 0.000 1.076 68 I CA 1.156 62.571 61.300 0.193 0.000 1.353 68 I CB -0.183 37.918 38.000 0.168 0.000 1.063 68 I HN 0.607 nan 8.210 nan 0.000 0.408 69 D N -0.450 120.087 120.400 0.228 0.000 2.588 69 D HA 0.214 4.854 4.640 -0.000 0.000 0.268 69 D C -0.595 175.776 176.300 0.118 0.000 1.176 69 D CA -0.649 53.471 54.000 0.200 0.000 1.080 69 D CB 0.507 41.455 40.800 0.247 0.000 1.186 69 D HN -0.143 nan 8.370 nan 0.000 0.619 70 F N 1.654 121.509 119.950 -0.158 0.000 2.623 70 F HA 0.056 4.583 4.527 -0.000 0.000 0.386 70 F C 0.253 175.913 175.800 -0.235 0.000 1.068 70 F CA 0.552 58.299 58.000 -0.421 0.000 1.265 70 F CB 0.248 38.898 39.000 -0.584 0.000 1.026 70 F HN -0.027 nan 8.300 nan 0.000 0.568 71 D N 8.262 127.953 120.400 -1.181 0.000 2.863 71 D HA 0.249 4.889 4.640 -0.000 0.000 0.245 71 D C -2.354 173.195 176.300 -1.253 0.000 1.211 71 D CA -1.835 51.580 54.000 -0.976 0.000 0.888 71 D CB 2.706 43.292 40.800 -0.357 0.000 1.483 71 D HN 0.203 nan 8.370 nan 0.000 0.533 72 P HA -0.039 nan 4.420 nan 0.000 0.219 72 P C 0.672 177.853 177.300 -0.197 0.000 1.150 72 P CA 0.738 63.554 63.100 -0.473 0.000 0.814 72 P CB 0.733 32.414 31.700 -0.032 0.000 0.787 73 D N -0.430 119.867 120.400 -0.171 0.000 2.103 73 D HA -0.085 4.555 4.640 -0.000 0.000 0.199 73 D C 2.128 178.379 176.300 -0.081 0.000 0.978 73 D CA 0.850 54.801 54.000 -0.081 0.000 0.829 73 D CB -0.812 39.948 40.800 -0.067 0.000 0.981 73 D HN -0.066 nan 8.370 nan 0.000 0.464 74 V N 0.659 120.510 119.914 -0.105 0.000 2.343 74 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 74 V C 2.182 178.227 176.094 -0.083 0.000 1.051 74 V CA 1.261 63.520 62.300 -0.069 0.000 1.036 74 V CB -0.527 31.275 31.823 -0.035 0.000 0.654 74 V HN 0.061 nan 8.190 nan 0.000 0.451 75 F N 0.576 120.301 119.950 -0.375 0.000 2.113 75 F HA -0.132 4.395 4.527 -0.000 0.000 0.297 75 F C 2.535 178.079 175.800 -0.427 0.000 1.103 75 F CA 1.919 59.630 58.000 -0.483 0.000 1.248 75 F CB -0.515 37.998 39.000 -0.812 0.000 0.999 75 F HN 0.212 nan 8.300 nan 0.000 0.475 76 E N 0.119 120.230 120.200 -0.148 0.000 2.051 76 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 76 E C 2.337 178.969 176.600 0.053 0.000 0.991 76 E CA 1.210 57.663 56.400 0.088 0.000 0.799 76 E CB -0.241 29.571 29.700 0.187 0.000 0.748 76 E HN 0.290 nan 8.360 nan 0.000 0.449 77 A N 0.489 123.309 122.820 0.000 0.000 1.908 77 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 77 A C 2.397 179.969 177.584 -0.020 0.000 1.181 77 A CA 1.934 53.969 52.037 -0.004 0.000 0.627 77 A CB -0.640 18.348 19.000 -0.019 0.000 0.818 77 A HN 0.308 nan 8.150 nan 0.000 0.445 78 S N -0.557 115.097 115.700 -0.076 0.000 2.356 78 S HA -0.120 4.350 4.470 -0.000 0.000 0.223 78 S C 1.888 176.453 174.600 -0.059 0.000 1.032 78 S CA 1.480 59.617 58.200 -0.105 0.000 1.005 78 S CB -0.436 62.627 63.200 -0.228 0.000 0.867 78 S HN 0.343 nan 8.310 nan 0.000 0.449 79 V N 1.243 121.135 119.914 -0.037 0.000 2.453 79 V HA -0.108 4.012 4.120 -0.000 0.000 0.247 79 V C 2.545 178.689 176.094 0.084 0.000 1.048 79 V CA 1.736 64.064 62.300 0.046 0.000 1.049 79 V CB -0.800 31.128 31.823 0.175 0.000 0.672 79 V HN 0.544 nan 8.190 nan 0.000 0.457 80 S N 0.211 115.974 115.700 0.105 0.000 2.370 80 S HA -0.228 4.242 4.470 -0.000 0.000 0.226 80 S C 2.095 176.747 174.600 0.086 0.000 1.033 80 S CA 1.836 60.111 58.200 0.125 0.000 1.011 80 S CB -0.288 62.979 63.200 0.112 0.000 0.852 80 S HN 0.623 nan 8.310 nan 0.000 0.457 81 A N 0.877 123.726 122.820 0.049 0.000 1.929 81 A HA 0.169 4.489 4.320 -0.000 0.000 0.216 81 A C 2.179 179.790 177.584 0.046 0.000 1.176 81 A CA 1.084 53.141 52.037 0.033 0.000 0.628 81 A CB -0.637 18.369 19.000 0.011 0.000 0.816 81 A HN 0.560 nan 8.150 nan 0.000 0.444 82 L N -0.438 120.825 121.223 0.067 0.000 2.046 82 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 82 L C 2.413 179.379 176.870 0.159 0.000 1.077 82 L CA 1.191 56.120 54.840 0.147 0.000 0.747 82 L CB -0.467 41.653 42.059 0.102 0.000 0.896 82 L HN 0.373 nan 8.230 nan 0.000 0.432 83 I N -0.296 120.323 120.570 0.082 0.000 2.226 83 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 83 I C 2.802 178.952 176.117 0.055 0.000 1.100 83 I CA 1.180 62.506 61.300 0.043 0.000 1.374 83 I CB -0.523 37.464 38.000 -0.020 0.000 1.057 83 I HN 0.217 nan 8.210 nan 0.000 0.413 84 A N 0.804 123.658 122.820 0.058 0.000 1.883 84 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 84 A C 2.525 180.092 177.584 -0.028 0.000 1.186 84 A CA 2.133 54.188 52.037 0.030 0.000 0.624 84 A CB -0.865 18.151 19.000 0.026 0.000 0.822 84 A HN 0.453 nan 8.150 nan 0.000 0.444 85 A N -1.834 120.941 122.820 -0.075 0.000 1.929 85 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 85 A C 1.960 179.302 177.584 -0.404 0.000 1.176 85 A CA 1.447 53.329 52.037 -0.259 0.000 0.628 85 A CB -0.605 18.175 19.000 -0.368 0.000 0.816 85 A HN 0.679 nan 8.150 nan 0.000 0.444 86 H N -0.937 118.127 119.070 -0.009 0.000 2.648 86 H HA 0.097 4.653 4.556 -0.000 0.000 0.265 86 H C -0.154 175.165 175.328 -0.016 0.000 0.961 86 H CA 0.301 56.340 56.048 -0.014 0.000 1.185 86 H CB 0.160 29.910 29.762 -0.020 0.000 1.449 86 H HN 0.462 nan 8.280 nan 0.000 0.523 87 N N 1.339 120.073 118.700 0.057 0.000 2.714 87 N HA -0.113 4.627 4.740 -0.000 0.000 0.252 87 N C -2.493 173.032 175.510 0.025 0.000 1.014 87 N CA 0.355 53.424 53.050 0.032 0.000 0.735 87 N CB -1.050 37.449 38.487 0.019 0.000 0.924 87 N HN 0.418 nan 8.380 nan 0.000 0.540 88 P HA 0.124 nan 4.420 nan 0.000 0.271 88 P C 0.606 177.886 177.300 -0.033 0.000 1.218 88 P CA -0.173 62.921 63.100 -0.009 0.000 0.780 88 P CB 0.967 32.646 31.700 -0.034 0.000 0.901 89 S N 0.555 116.247 115.700 -0.014 0.000 2.406 89 S HA 0.043 4.513 4.470 -0.000 0.000 0.228 89 S C 0.890 175.468 174.600 -0.037 0.000 1.020 89 S CA 0.575 58.775 58.200 -0.001 0.000 0.965 89 S CB -0.018 63.210 63.200 0.046 0.000 0.798 89 S HN 0.374 nan 8.310 nan 0.000 0.488 90 V N 1.471 121.353 119.914 -0.052 0.000 2.760 90 V HA 0.506 4.626 4.120 -0.000 0.000 0.309 90 V C -0.898 175.128 176.094 -0.113 0.000 1.077 90 V CA -0.766 61.472 62.300 -0.103 0.000 0.910 90 V CB 2.091 33.869 31.823 -0.075 0.000 1.008 90 V HN -0.047 nan 8.190 nan 0.000 0.424 91 V N 5.463 125.292 119.914 -0.142 0.000 2.444 91 V HA 0.522 4.642 4.120 -0.000 0.000 0.294 91 V C -0.459 175.578 176.094 -0.095 0.000 1.022 91 V CA -0.469 61.764 62.300 -0.111 0.000 0.850 91 V CB 1.720 33.470 31.823 -0.123 0.000 0.992 91 V HN 0.652 nan 8.190 nan 0.000 0.426 92 L N 5.984 127.161 121.223 -0.078 0.000 2.305 92 L HA 0.604 4.944 4.340 -0.000 0.000 0.284 92 L C -0.978 175.876 176.870 -0.027 0.000 1.013 92 L CA -0.520 54.272 54.840 -0.080 0.000 0.819 92 L CB 1.548 43.536 42.059 -0.118 0.000 1.227 92 L HN 0.379 nan 8.230 nan 0.000 0.417 93 L N 5.419 126.638 121.223 -0.007 0.000 2.333 93 L HA 0.671 5.011 4.340 -0.000 0.000 0.269 93 L C -2.217 174.664 176.870 0.019 0.000 1.010 93 L CA -1.859 53.001 54.840 0.032 0.000 0.818 93 L CB 1.603 43.683 42.059 0.035 0.000 1.306 93 L HN 0.311 nan 8.230 nan 0.000 0.430 94 P HA 0.077 nan 4.420 nan 0.000 0.278 94 P C -0.813 176.511 177.300 0.039 0.000 1.238 94 P CA -0.228 62.890 63.100 0.029 0.000 0.794 94 P CB 0.439 32.141 31.700 0.004 0.000 0.955 95 H N 1.426 120.478 119.070 -0.031 0.000 2.970 95 H HA 0.246 4.802 4.556 -0.000 0.000 0.226 95 H C 0.127 175.424 175.328 -0.052 0.000 1.909 95 H CA 0.113 56.137 56.048 -0.041 0.000 1.388 95 H CB -0.831 28.918 29.762 -0.021 0.000 1.773 95 H HN 0.266 nan 8.280 nan 0.000 0.559 96 S N 0.195 115.776 115.700 -0.198 0.000 2.704 96 S HA 0.237 4.707 4.470 -0.000 0.000 0.305 96 S C 1.323 175.748 174.600 -0.291 0.000 1.107 96 S CA -0.557 57.519 58.200 -0.208 0.000 0.993 96 S CB 1.399 64.498 63.200 -0.170 0.000 1.110 96 S HN 0.149 nan 8.310 nan 0.000 0.534 97 V N 1.261 121.029 119.914 -0.243 0.000 2.324 97 V HA -0.194 3.926 4.120 -0.000 0.000 0.250 97 V C 2.141 178.026 176.094 -0.349 0.000 1.060 97 V CA 2.414 64.571 62.300 -0.238 0.000 1.042 97 V CB -1.036 30.692 31.823 -0.159 0.000 0.650 97 V HN 0.852 nan 8.190 nan 0.000 0.450 98 D N 0.074 120.163 120.400 -0.518 0.000 2.084 98 D HA -0.126 4.514 4.640 -0.000 0.000 0.194 98 D C 2.466 178.248 176.300 -0.862 0.000 0.990 98 D CA 1.806 55.126 54.000 -1.134 0.000 0.826 98 D CB -0.405 39.660 40.800 -1.224 0.000 0.971 98 D HN 0.373 nan 8.370 nan 0.000 0.453 99 S N 0.320 115.760 115.700 -0.433 0.000 2.400 99 S HA -0.096 4.374 4.470 -0.000 0.000 0.232 99 S C 2.098 176.548 174.600 -0.250 0.000 1.025 99 S CA 0.432 58.478 58.200 -0.257 0.000 0.993 99 S CB -0.246 62.833 63.200 -0.202 0.000 0.808 99 S HN 0.284 nan 8.310 nan 0.000 0.478 100 L N 0.875 121.954 121.223 -0.241 0.000 2.265 100 L HA -0.095 4.245 4.340 -0.000 0.000 0.215 100 L C 2.538 179.395 176.870 -0.022 0.000 1.117 100 L CA 1.058 55.809 54.840 -0.148 0.000 0.782 100 L CB -1.030 40.926 42.059 -0.171 0.000 0.914 100 L HN 0.426 nan 8.230 nan 0.000 0.441 101 G N -0.794 108.036 108.800 0.050 0.000 2.534 101 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 101 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 101 G C 1.148 176.278 174.900 0.382 0.000 1.128 101 G CA 1.006 46.268 45.100 0.270 0.000 0.784 101 G HN 0.651 nan 8.290 nan 0.000 0.542 102 Y N -3.901 116.501 120.300 0.170 0.000 2.472 102 Y HA 0.600 5.150 4.550 0.000 0.000 0.283 102 Y C 2.206 178.168 175.900 0.103 0.000 1.038 102 Y CA 0.325 58.520 58.100 0.159 0.000 1.126 102 Y CB -0.176 38.433 38.460 0.249 0.000 1.374 102 Y HN 0.053 nan 8.280 nan 0.000 0.576 103 A N 1.789 124.252 122.820 -0.595 0.000 1.883 103 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 103 A C 2.302 179.689 177.584 -0.330 0.000 1.186 103 A CA 2.853 54.595 52.037 -0.492 0.000 0.624 103 A CB -1.239 17.655 19.000 -0.177 0.000 0.822 103 A HN 0.716 nan 8.150 nan 0.000 0.444 104 S N -1.151 114.425 115.700 -0.206 0.000 2.489 104 S HA -0.045 4.425 4.470 -0.000 0.000 0.228 104 S C 1.935 176.370 174.600 -0.275 0.000 0.995 104 S CA 1.279 59.246 58.200 -0.387 0.000 0.934 104 S CB -0.350 62.842 63.200 -0.014 0.000 0.771 104 S HN 0.547 nan 8.310 nan 0.000 0.522 105 S N 1.546 117.175 115.700 -0.119 0.000 2.348 105 S HA 0.030 4.500 4.470 -0.000 0.000 0.219 105 S C 1.762 176.328 174.600 -0.056 0.000 1.033 105 S CA 0.859 59.032 58.200 -0.045 0.000 0.974 105 S CB -0.708 62.524 63.200 0.053 0.000 0.868 105 S HN 0.467 nan 8.310 nan 0.000 0.459 106 L N 2.077 123.300 121.223 -0.000 0.000 2.051 106 L HA -0.094 4.246 4.340 -0.000 0.000 0.214 106 L C 2.348 179.191 176.870 -0.045 0.000 1.076 106 L CA 2.429 57.300 54.840 0.051 0.000 0.758 106 L CB -0.964 41.190 42.059 0.158 0.000 0.890 106 L HN 0.383 nan 8.230 nan 0.000 0.433 107 A N -2.252 120.416 122.820 -0.255 0.000 2.067 107 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 107 A C 2.303 179.742 177.584 -0.241 0.000 1.156 107 A CA 1.280 53.138 52.037 -0.299 0.000 0.683 107 A CB -0.548 17.925 19.000 -0.879 0.000 0.808 107 A HN 0.511 nan 8.150 nan 0.000 0.455 108 S N -0.025 115.548 115.700 -0.211 0.000 2.428 108 S HA -0.074 4.396 4.470 -0.000 0.000 0.230 108 S C 1.813 176.341 174.600 -0.120 0.000 1.014 108 S CA 1.150 59.271 58.200 -0.132 0.000 0.957 108 S CB -0.094 63.049 63.200 -0.095 0.000 0.784 108 S HN 0.604 nan 8.310 nan 0.000 0.499 109 K N 1.055 121.374 120.400 -0.135 0.000 2.243 109 K HA 0.024 4.344 4.320 -0.000 0.000 0.201 109 K C 0.903 177.393 176.600 -0.184 0.000 1.051 109 K CA 0.879 57.091 56.287 -0.125 0.000 0.970 109 K CB 0.046 32.488 32.500 -0.096 0.000 0.755 109 K HN 0.499 nan 8.250 nan 0.000 0.465 110 T N -3.224 111.145 114.554 -0.308 0.000 2.930 110 T HA 0.411 4.761 4.350 -0.000 0.000 0.290 110 T C 0.611 175.070 174.700 -0.401 0.000 1.052 110 T CA -0.939 60.863 62.100 -0.497 0.000 1.017 110 T CB 1.972 70.129 68.868 -1.186 0.000 1.137 110 T HN 0.050 nan 8.240 nan 0.000 0.511 111 G N 0.877 109.484 108.800 -0.322 0.000 3.455 111 G HA2 0.381 4.341 3.960 -0.000 0.000 0.250 111 G HA3 0.381 4.341 3.960 -0.000 0.000 0.250 111 G C -0.756 174.152 174.900 0.014 0.000 1.071 111 G CA -0.283 44.746 45.100 -0.119 0.000 1.812 111 G HN 0.542 nan 8.290 nan 0.000 0.643 112 Y N 0.186 120.499 120.300 0.021 0.000 2.352 112 Y HA 0.555 5.105 4.550 -0.000 0.000 0.326 112 Y C 1.126 177.069 175.900 0.071 0.000 1.166 112 Y CA -1.645 56.471 58.100 0.026 0.000 1.182 112 Y CB 1.039 39.502 38.460 0.005 0.000 1.216 112 Y HN 0.203 nan 8.280 nan 0.000 0.474 113 G N 1.505 110.439 108.800 0.224 0.000 2.554 113 G HA2 0.272 4.232 3.960 -0.000 0.000 0.238 113 G HA3 0.272 4.232 3.960 -0.000 0.000 0.238 113 G C -1.632 173.400 174.900 0.220 0.000 1.259 113 G CA 0.141 45.361 45.100 0.200 0.000 0.843 113 G HN 0.423 nan 8.290 nan 0.000 0.582 114 F N 0.740 120.768 119.950 0.129 0.000 2.622 114 F HA 0.633 5.160 4.527 -0.000 0.000 0.318 114 F C -0.412 175.515 175.800 0.211 0.000 1.135 114 F CA -0.766 57.286 58.000 0.086 0.000 1.015 114 F CB 1.626 40.680 39.000 0.090 0.000 1.275 114 F HN 0.871 nan 8.300 nan 0.000 0.457 115 A N 2.608 125.151 122.820 -0.462 0.000 2.594 115 A HA 0.798 5.118 4.320 -0.000 0.000 0.295 115 A C -0.995 176.205 177.584 -0.641 0.000 1.071 115 A CA -0.222 51.543 52.037 -0.452 0.000 0.685 115 A CB 1.575 20.559 19.000 -0.027 0.000 1.285 115 A HN 1.039 nan 8.150 nan 0.000 0.405 116 T N -1.808 112.436 114.554 -0.517 0.000 2.912 116 T HA 0.600 4.950 4.350 -0.000 0.000 0.288 116 T C -0.160 174.310 174.700 -0.383 0.000 1.030 116 T CA 0.421 62.282 62.100 -0.398 0.000 1.020 116 T CB 1.526 70.236 68.868 -0.264 0.000 1.056 116 T HN 1.453 nan 8.240 nan 0.000 0.480 117 D N 0.167 120.251 120.400 -0.528 0.000 2.699 117 D HA -0.149 4.491 4.640 -0.000 0.000 0.239 117 D C -0.452 175.747 176.300 -0.168 0.000 1.136 117 D CA 0.406 54.072 54.000 -0.558 0.000 0.668 117 D CB -1.412 38.914 40.800 -0.790 0.000 1.060 117 D HN 0.576 nan 8.370 nan 0.000 0.429 118 V N 1.761 121.603 119.914 -0.119 0.000 2.530 118 V HA 0.220 4.340 4.120 -0.000 0.000 0.282 118 V C 1.066 177.226 176.094 0.109 0.000 1.048 118 V CA 0.331 62.569 62.300 -0.103 0.000 0.997 118 V CB 0.912 32.676 31.823 -0.099 0.000 0.987 118 V HN 0.332 nan 8.190 nan 0.000 0.477 119 Y N 3.522 123.868 120.300 0.076 0.000 2.527 119 Y HA 0.660 5.210 4.550 -0.000 0.000 0.247 119 Y C 0.027 175.951 175.900 0.039 0.000 1.138 119 Y CA -0.872 57.271 58.100 0.070 0.000 1.228 119 Y CB 0.066 38.497 38.460 -0.048 0.000 1.252 119 Y HN 0.318 nan 8.280 nan 0.000 0.531 120 I N 1.425 122.024 120.570 0.047 0.000 2.569 120 I HA 0.558 4.728 4.170 -0.000 0.000 0.290 120 I C -1.530 174.654 176.117 0.112 0.000 1.088 120 I CA -1.309 60.060 61.300 0.115 0.000 1.047 120 I CB 2.711 40.714 38.000 0.005 0.000 1.237 120 I HN -0.136 nan 8.210 nan 0.000 0.421 121 V N 6.194 126.220 119.914 0.186 0.000 2.733 121 V HA 0.669 4.789 4.120 -0.000 0.000 0.306 121 V C -1.258 174.842 176.094 0.010 0.000 1.084 121 V CA 0.103 62.423 62.300 0.033 0.000 0.905 121 V CB 2.309 34.097 31.823 -0.059 0.000 1.010 121 V HN 0.990 nan 8.190 nan 0.000 0.424 122 E N 4.698 124.856 120.200 -0.069 0.000 2.423 122 E HA 0.470 4.820 4.350 -0.000 0.000 0.280 122 E C -2.065 174.430 176.600 -0.175 0.000 1.030 122 E CA -0.951 55.416 56.400 -0.055 0.000 0.812 122 E CB 1.629 31.342 29.700 0.021 0.000 1.313 122 E HN 0.487 nan 8.360 nan 0.000 0.456 123 Y N 0.770 121.088 120.300 0.029 0.000 2.320 123 Y HA 0.249 4.799 4.550 -0.000 0.000 0.334 123 Y C -0.013 175.902 175.900 0.024 0.000 1.055 123 Y CA -0.311 57.805 58.100 0.027 0.000 1.143 123 Y CB 1.893 40.365 38.460 0.019 0.000 1.193 123 Y HN 0.340 nan 8.280 nan 0.000 0.477 124 Q N 3.129 123.035 119.800 0.177 0.000 2.431 124 Q HA 0.391 4.731 4.340 -0.000 0.000 0.249 124 Q C 0.675 176.753 176.000 0.131 0.000 1.025 124 Q CA -0.007 55.867 55.803 0.119 0.000 0.835 124 Q CB 1.512 30.289 28.738 0.065 0.000 1.207 124 Q HN 1.032 nan 8.270 nan 0.000 0.490 125 G N 3.236 112.100 108.800 0.107 0.000 2.596 125 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.304 125 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.304 125 G C 0.188 175.141 174.900 0.089 0.000 1.189 125 G CA 0.363 45.506 45.100 0.072 0.000 0.986 125 G HN 0.658 nan 8.290 nan 0.000 0.548 126 D N 1.595 122.047 120.400 0.086 0.000 2.363 126 D HA 0.288 4.928 4.640 -0.000 0.000 0.214 126 D C 0.721 177.186 176.300 0.275 0.000 1.093 126 D CA 0.451 54.493 54.000 0.071 0.000 0.837 126 D CB 0.653 41.463 40.800 0.017 0.000 0.948 126 D HN 0.403 nan 8.370 nan 0.000 0.507 127 E N 1.013 121.388 120.200 0.291 0.000 2.167 127 E HA 0.244 4.594 4.350 -0.000 0.000 0.284 127 E C -0.865 175.850 176.600 0.192 0.000 1.016 127 E CA -0.693 55.850 56.400 0.239 0.000 0.817 127 E CB 0.820 30.593 29.700 0.122 0.000 1.080 127 E HN -0.100 nan 8.360 nan 0.000 0.397 128 L N 5.363 126.631 121.223 0.074 0.000 2.367 128 L HA 0.363 4.703 4.340 -0.000 0.000 0.275 128 L C -1.254 175.606 176.870 -0.016 0.000 1.129 128 L CA -0.144 54.537 54.840 -0.265 0.000 0.839 128 L CB 0.993 42.915 42.059 -0.227 0.000 1.133 128 L HN 0.410 nan 8.230 nan 0.000 0.453 129 V N 5.495 125.356 119.914 -0.089 0.000 2.443 129 V HA 0.815 4.935 4.120 -0.000 0.000 0.293 129 V C -0.068 176.001 176.094 -0.041 0.000 1.021 129 V CA -0.373 61.895 62.300 -0.054 0.000 0.848 129 V CB 1.161 32.949 31.823 -0.059 0.000 0.998 129 V HN 0.983 nan 8.190 nan 0.000 0.424 130 A N 3.390 126.195 122.820 -0.024 0.000 2.355 130 A HA 0.937 5.257 4.320 -0.000 0.000 0.324 130 A C -0.166 177.341 177.584 -0.129 0.000 1.117 130 A CA -0.568 51.452 52.037 -0.029 0.000 0.785 130 A CB 1.673 20.737 19.000 0.106 0.000 1.254 130 A HN 0.678 nan 8.150 nan 0.000 0.453 131 T N 1.939 116.374 114.554 -0.197 0.000 2.824 131 T HA 0.653 5.003 4.350 -0.000 0.000 0.282 131 T C 0.017 174.350 174.700 -0.612 0.000 0.993 131 T CA -0.593 61.309 62.100 -0.330 0.000 0.967 131 T CB 1.146 69.836 68.868 -0.296 0.000 0.960 131 T HN 0.900 nan 8.240 nan 0.000 0.441 132 R N 0.826 121.008 120.500 -0.529 0.000 2.987 132 R HA 0.873 5.212 4.340 -0.000 0.000 0.248 132 R C 0.042 176.193 176.300 -0.249 0.000 1.264 132 R CA -1.179 54.592 56.100 -0.549 0.000 1.026 132 R CB 0.628 30.763 30.300 -0.276 0.000 1.286 132 R HN 0.643 nan 8.270 nan 0.000 0.483 133 G N -1.035 107.810 108.800 0.076 0.000 2.504 133 G HA2 0.543 4.503 3.960 -0.000 0.000 0.288 133 G HA3 0.543 4.503 3.960 -0.000 0.000 0.288 133 G C -0.790 174.114 174.900 0.007 0.000 1.182 133 G CA -0.511 44.683 45.100 0.157 0.000 0.894 133 G HN 0.689 nan 8.290 nan 0.000 0.521 134 G N -2.091 106.718 108.800 0.014 0.000 2.612 134 G HA2 0.508 4.468 3.960 -0.000 0.000 0.298 134 G HA3 0.508 4.468 3.960 -0.000 0.000 0.298 134 G C -0.909 173.991 174.900 -0.001 0.000 1.336 134 G CA -0.823 44.215 45.100 -0.104 0.000 0.953 134 G HN 0.760 nan 8.290 nan 0.000 0.482 135 Y N -0.027 120.281 120.300 0.012 0.000 3.027 135 Y HA -0.276 4.274 4.550 -0.000 0.000 0.195 135 Y C 1.246 177.153 175.900 0.013 0.000 1.381 135 Y CA 0.863 58.970 58.100 0.011 0.000 1.015 135 Y CB -1.106 37.360 38.460 0.010 0.000 1.329 135 Y HN 0.963 nan 8.280 nan 0.000 0.462 136 N N 0.725 119.474 118.700 0.081 0.000 2.727 136 N HA -0.276 4.464 4.740 -0.000 0.000 0.249 136 N C 0.039 175.583 175.510 0.057 0.000 1.048 136 N CA 1.718 54.803 53.050 0.058 0.000 0.714 136 N CB -0.410 38.115 38.487 0.064 0.000 0.959 136 N HN 0.599 nan 8.380 nan 0.000 0.544 137 Q N -2.927 116.908 119.800 0.059 0.000 2.494 137 Q HA -0.253 4.087 4.340 -0.000 0.000 0.266 137 Q C 0.516 176.555 176.000 0.064 0.000 1.053 137 Q CA 1.593 57.428 55.803 0.054 0.000 1.029 137 Q CB -1.822 26.918 28.738 0.005 0.000 1.423 137 Q HN 0.779 nan 8.270 nan 0.000 0.516 138 K N -0.007 120.453 120.400 0.100 0.000 2.243 138 K HA 0.097 4.417 4.320 -0.000 0.000 0.201 138 K C 1.265 177.923 176.600 0.098 0.000 1.051 138 K CA 1.255 57.597 56.287 0.093 0.000 0.970 138 K CB 0.495 33.054 32.500 0.099 0.000 0.755 138 K HN 0.318 nan 8.250 nan 0.000 0.465 139 V N -1.262 118.731 119.914 0.132 0.000 3.113 139 V HA 0.465 4.585 4.120 -0.000 0.000 0.316 139 V C -0.996 175.165 176.094 0.113 0.000 1.125 139 V CA -1.381 60.990 62.300 0.117 0.000 1.026 139 V CB 1.783 33.693 31.823 0.145 0.000 1.080 139 V HN -0.098 nan 8.190 nan 0.000 0.444 140 N N 0.762 119.515 118.700 0.089 0.000 2.456 140 N HA 0.672 5.412 4.740 -0.000 0.000 0.288 140 N C -0.862 174.652 175.510 0.006 0.000 1.059 140 N CA -0.282 52.807 53.050 0.064 0.000 0.946 140 N CB 1.679 40.200 38.487 0.057 0.000 1.150 140 N HN 0.703 nan 8.380 nan 0.000 0.479 141 V N 1.367 121.251 119.914 -0.050 0.000 2.378 141 V HA 0.309 4.428 4.120 -0.000 0.000 0.288 141 V C 0.147 176.165 176.094 -0.128 0.000 1.016 141 V CA -0.803 61.451 62.300 -0.078 0.000 0.840 141 V CB 1.334 33.102 31.823 -0.091 0.000 0.994 141 V HN 0.575 nan 8.190 nan 0.000 0.431 142 E N 3.908 124.041 120.200 -0.111 0.000 2.156 142 E HA 0.636 4.986 4.350 -0.000 0.000 0.279 142 E C -0.934 175.567 176.600 -0.165 0.000 0.965 142 E CA -0.458 55.862 56.400 -0.132 0.000 0.789 142 E CB 1.930 31.573 29.700 -0.095 0.000 1.098 142 E HN 0.672 nan 8.360 nan 0.000 0.397 143 V N 1.341 121.116 119.914 -0.232 0.000 3.001 143 V HA 0.683 4.803 4.120 -0.000 0.000 0.314 143 V C -0.862 174.920 176.094 -0.520 0.000 1.099 143 V CA -0.812 61.272 62.300 -0.361 0.000 0.989 143 V CB 1.931 33.503 31.823 -0.419 0.000 1.040 143 V HN 0.768 nan 8.190 nan 0.000 0.434 144 D N 1.328 121.352 120.400 -0.626 0.000 2.714 144 D HA 0.602 5.242 4.640 -0.000 0.000 0.278 144 D C -0.975 174.771 176.300 -0.922 0.000 1.102 144 D CA -0.927 52.669 54.000 -0.673 0.000 1.108 144 D CB 1.508 42.174 40.800 -0.225 0.000 1.444 144 D HN 0.460 nan 8.370 nan 0.000 0.568 145 F N -0.635 119.311 119.950 -0.008 0.000 2.593 145 F HA 0.324 4.851 4.527 0.000 0.000 0.336 145 F C -2.269 173.548 175.800 0.028 0.000 1.491 145 F CA -1.639 56.369 58.000 0.014 0.000 1.114 145 F CB 1.288 40.298 39.000 0.016 0.000 1.468 145 F HN -0.112 nan 8.300 nan 0.000 0.579 146 P HA 0.100 nan 4.420 nan 0.000 0.263 146 P C 0.996 178.355 177.300 0.100 0.000 1.195 146 P CA 1.094 64.244 63.100 0.083 0.000 0.762 146 P CB 0.996 32.718 31.700 0.037 0.000 0.799 147 G N 2.465 111.323 108.800 0.096 0.000 2.168 147 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.263 147 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.263 147 G C 0.089 175.050 174.900 0.101 0.000 0.977 147 G CA -0.096 45.056 45.100 0.085 0.000 0.659 147 G HN 0.553 nan 8.290 nan 0.000 0.533 148 K N 1.114 121.594 120.400 0.134 0.000 2.284 148 K HA 0.489 4.809 4.320 -0.000 0.000 0.287 148 K C 1.159 177.823 176.600 0.105 0.000 1.081 148 K CA 0.133 56.501 56.287 0.135 0.000 0.910 148 K CB 1.369 33.972 32.500 0.173 0.000 1.088 148 K HN 0.126 nan 8.250 nan 0.000 0.478 149 S N 1.213 116.971 115.700 0.096 0.000 2.453 149 S HA -0.038 4.432 4.470 -0.000 0.000 0.231 149 S C 0.536 175.163 174.600 0.045 0.000 1.005 149 S CA 0.843 59.086 58.200 0.072 0.000 0.949 149 S CB 0.231 63.474 63.200 0.071 0.000 0.774 149 S HN 0.547 nan 8.310 nan 0.000 0.510 150 T N 1.876 116.458 114.554 0.046 0.000 2.841 150 T HA 0.543 4.893 4.350 -0.000 0.000 0.285 150 T C -0.854 173.783 174.700 -0.105 0.000 0.991 150 T CA -0.441 61.612 62.100 -0.078 0.000 0.966 150 T CB 2.056 70.783 68.868 -0.236 0.000 0.962 150 T HN -0.156 nan 8.240 nan 0.000 0.438 151 V N 3.817 123.608 119.914 -0.205 0.000 2.448 151 V HA 0.478 4.598 4.120 -0.000 0.000 0.295 151 V C -0.169 175.753 176.094 -0.286 0.000 1.025 151 V CA -0.796 61.305 62.300 -0.331 0.000 0.859 151 V CB 1.824 33.248 31.823 -0.664 0.000 0.988 151 V HN 0.717 nan 8.190 nan 0.000 0.431 152 V N 6.789 126.608 119.914 -0.158 0.000 2.394 152 V HA 0.510 4.630 4.120 -0.000 0.000 0.282 152 V C -0.175 175.908 176.094 -0.019 0.000 1.031 152 V CA -0.369 61.911 62.300 -0.032 0.000 0.881 152 V CB 1.395 33.302 31.823 0.139 0.000 0.982 152 V HN 0.625 nan 8.190 nan 0.000 0.451 153 L N 4.492 125.655 121.223 -0.099 0.000 2.365 153 L HA 0.646 4.986 4.340 -0.000 0.000 0.273 153 L C 0.289 177.107 176.870 -0.087 0.000 1.000 153 L CA -0.526 54.222 54.840 -0.153 0.000 0.819 153 L CB 2.521 44.469 42.059 -0.184 0.000 1.284 153 L HN 0.736 nan 8.230 nan 0.000 0.418 154 T N 0.345 114.839 114.554 -0.100 0.000 2.837 154 T HA 0.624 4.974 4.350 -0.000 0.000 0.285 154 T C -0.288 174.397 174.700 -0.024 0.000 0.984 154 T CA -0.664 61.436 62.100 -0.000 0.000 1.049 154 T CB 1.280 70.236 68.868 0.148 0.000 0.947 154 T HN 0.216 nan 8.240 nan 0.000 0.472 155 I N 2.616 123.199 120.570 0.022 0.000 2.377 155 I HA 0.389 4.559 4.170 -0.000 0.000 0.293 155 I C 0.716 176.911 176.117 0.130 0.000 0.987 155 I CA -0.950 60.377 61.300 0.046 0.000 1.185 155 I CB 1.661 39.646 38.000 -0.024 0.000 1.341 155 I HN 0.836 nan 8.210 nan 0.000 0.455 156 R N 7.276 127.876 120.500 0.166 0.000 2.484 156 R HA 0.172 4.512 4.340 -0.000 0.000 0.293 156 R C -2.328 174.068 176.300 0.159 0.000 1.023 156 R CA -0.793 55.399 56.100 0.153 0.000 1.037 156 R CB 0.345 30.739 30.300 0.157 0.000 0.951 156 R HN 0.281 nan 8.270 nan 0.000 0.418 157 P HA 0.016 nan 4.420 nan 0.000 0.270 157 P C -0.576 176.752 177.300 0.047 0.000 1.223 157 P CA 0.132 63.279 63.100 0.077 0.000 0.785 157 P CB 0.761 32.485 31.700 0.040 0.000 0.923 158 S N -1.248 114.474 115.700 0.036 0.000 3.635 158 S HA -0.116 4.354 4.470 -0.000 0.000 0.328 158 S C 0.823 175.401 174.600 -0.036 0.000 1.135 158 S CA 0.824 59.023 58.200 -0.002 0.000 0.942 158 S CB -1.980 61.205 63.200 -0.025 0.000 0.930 158 S HN 0.349 nan 8.310 nan 0.000 0.512 159 V N -1.875 118.018 119.914 -0.035 0.000 2.996 159 V HA 0.334 4.454 4.120 -0.000 0.000 0.235 159 V C 0.528 176.415 176.094 -0.345 0.000 1.205 159 V CA 0.753 62.922 62.300 -0.219 0.000 1.225 159 V CB 0.062 31.710 31.823 -0.291 0.000 0.995 159 V HN 0.474 nan 8.190 nan 0.000 0.484 160 F N 1.624 121.580 119.950 0.010 0.000 2.394 160 F HA 0.609 5.136 4.527 -0.000 0.000 0.340 160 F C 0.647 176.449 175.800 0.002 0.000 1.105 160 F CA -0.582 57.423 58.000 0.008 0.000 1.124 160 F CB 0.614 39.619 39.000 0.008 0.000 1.145 160 F HN -0.047 nan 8.300 nan 0.000 0.505 161 K N 4.653 125.139 120.400 0.144 0.000 2.234 161 K HA 0.469 4.789 4.320 -0.000 0.000 0.282 161 K C -2.770 173.882 176.600 0.086 0.000 1.039 161 K CA -1.950 54.384 56.287 0.079 0.000 0.928 161 K CB -0.516 32.010 32.500 0.044 0.000 1.039 161 K HN 0.434 nan 8.250 nan 0.000 0.470 162 P HA 0.194 nan 4.420 nan 0.000 0.272 162 P C -0.429 176.893 177.300 0.037 0.000 1.230 162 P CA -0.613 62.514 63.100 0.046 0.000 0.788 162 P CB 0.489 32.208 31.700 0.032 0.000 0.949 163 L N 0.373 121.614 121.223 0.031 0.000 2.456 163 L HA 0.366 4.706 4.340 -0.000 0.000 0.257 163 L C 1.224 178.105 176.870 0.019 0.000 1.162 163 L CA -0.114 54.741 54.840 0.024 0.000 0.808 163 L CB -0.480 41.592 42.059 0.021 0.000 1.136 163 L HN 0.523 nan 8.230 nan 0.000 0.466 164 E N -0.152 120.058 120.200 0.016 0.000 2.191 164 E HA 0.615 4.965 4.350 -0.000 0.000 0.274 164 E C 0.208 176.815 176.600 0.012 0.000 0.948 164 E CA -0.193 56.215 56.400 0.013 0.000 0.802 164 E CB 1.515 31.222 29.700 0.012 0.000 1.137 164 E HN 1.037 nan 8.360 nan 0.000 0.397 165 G N -0.691 108.115 108.800 0.011 0.000 2.555 165 G HA2 0.483 4.443 3.960 -0.000 0.000 0.686 165 G HA3 0.483 4.443 3.960 -0.000 0.000 0.686 165 G C 0.317 175.224 174.900 0.011 0.000 1.275 165 G CA -0.173 44.933 45.100 0.010 0.000 0.871 165 G HN 1.842 nan 8.290 nan 0.000 0.603 166 A N -0.561 122.265 122.820 0.009 0.000 2.296 166 A HA 0.994 5.314 4.320 -0.000 0.000 0.264 166 A C 1.081 178.670 177.584 0.008 0.000 1.097 166 A CA 1.075 53.118 52.037 0.009 0.000 0.811 166 A CB 0.915 nan 19.000 nan 0.000 1.072 166 A HN 2.585 nan 8.150 nan 0.000 0.495 167 G N -1.688 107.117 108.800 0.008 0.000 2.727 167 G HA2 0.545 4.505 3.960 -0.000 0.000 0.289 167 G HA3 0.545 4.505 3.960 -0.000 0.000 0.289 167 G C -0.654 174.249 174.900 0.006 0.000 1.418 167 G CA 0.299 45.403 45.100 0.006 0.000 0.818 167 G HN 1.596 nan 8.290 nan 0.000 0.486 168 S N 0.807 116.510 115.700 0.004 0.000 2.235 168 S HA 0.497 4.967 4.470 -0.000 0.000 0.152 168 S C -2.446 172.156 174.600 0.003 0.000 1.649 168 S CA -0.888 57.314 58.200 0.004 0.000 1.277 168 S CB 1.059 64.261 63.200 0.003 0.000 1.299 168 S HN 0.582 nan 8.310 nan 0.000 0.388 169 P HA 0.238 nan 4.420 nan 0.000 0.272 169 P C -0.223 177.079 177.300 0.003 0.000 1.223 169 P CA -0.344 62.757 63.100 0.001 0.000 0.784 169 P CB 0.725 32.425 31.700 -0.000 0.000 0.923 170 V N 2.656 122.572 119.914 0.004 0.000 2.446 170 V HA 0.029 4.149 4.120 -0.000 0.000 0.276 170 V C 0.628 176.728 176.094 0.009 0.000 1.030 170 V CA -0.108 62.197 62.300 0.009 0.000 1.033 170 V CB 0.765 32.596 31.823 0.013 0.000 0.993 170 V HN 0.240 nan 8.190 nan 0.000 0.477 171 V N 5.776 125.695 119.914 0.010 0.000 2.439 171 V HA 0.620 4.740 4.120 -0.000 0.000 0.282 171 V C 0.292 176.395 176.094 0.014 0.000 1.039 171 V CA -0.117 62.189 62.300 0.010 0.000 0.913 171 V CB 1.671 33.499 31.823 0.008 0.000 0.983 171 V HN 1.032 nan 8.190 nan 0.000 0.460 172 S N 3.632 119.343 115.700 0.019 0.000 2.632 172 S HA 0.705 5.175 4.470 -0.000 0.000 0.289 172 S C -0.976 173.636 174.600 0.020 0.000 1.115 172 S CA -1.034 57.179 58.200 0.023 0.000 0.889 172 S CB 1.987 65.210 63.200 0.039 0.000 1.116 172 S HN 0.628 nan 8.310 nan 0.000 0.486 173 N N -0.089 118.621 118.700 0.016 0.000 2.354 173 N HA 0.672 5.412 4.740 -0.000 0.000 0.287 173 N C -1.076 174.441 175.510 0.011 0.000 1.016 173 N CA -0.674 52.383 53.050 0.012 0.000 0.871 173 N CB 2.095 40.585 38.487 0.006 0.000 1.299 173 N HN 0.787 nan 8.380 nan 0.000 0.482 174 V N -1.333 118.587 119.914 0.010 0.000 2.914 174 V HA 0.643 4.763 4.120 -0.000 0.000 0.314 174 V C -0.862 175.230 176.094 -0.003 0.000 1.084 174 V CA -0.953 61.350 62.300 0.005 0.000 0.963 174 V CB 2.155 33.985 31.823 0.012 0.000 1.025 174 V HN 0.422 nan 8.190 nan 0.000 0.432 175 D N 2.433 122.829 120.400 -0.007 0.000 2.255 175 D HA 0.612 5.252 4.640 -0.000 0.000 0.249 175 D C 0.504 176.793 176.300 -0.018 0.000 1.078 175 D CA 0.341 54.334 54.000 -0.011 0.000 0.896 175 D CB 1.970 42.764 40.800 -0.010 0.000 1.194 175 D HN 1.105 nan 8.370 nan 0.000 0.429 176 A N 2.883 125.687 122.820 -0.027 0.000 2.406 176 A HA 0.391 4.711 4.320 -0.000 0.000 0.243 176 A C -2.061 175.507 177.584 -0.027 0.000 1.082 176 A CA -0.824 51.191 52.037 -0.038 0.000 0.786 176 A CB -0.448 18.520 19.000 -0.054 0.000 1.029 176 A HN 0.344 nan 8.150 nan 0.000 0.495 177 P HA 0.128 nan 4.420 nan 0.000 0.268 177 P C -0.327 176.961 177.300 -0.020 0.000 1.208 177 P CA 0.070 63.158 63.100 -0.020 0.000 0.777 177 P CB 0.498 32.188 31.700 -0.017 0.000 0.875 178 S N 1.056 116.746 115.700 -0.016 0.000 3.729 178 S HA 0.314 4.784 4.470 -0.000 0.000 0.235 178 S C -0.265 174.326 174.600 -0.015 0.000 1.367 178 S CA -0.357 57.834 58.200 -0.015 0.000 0.907 178 S CB -0.667 62.526 63.200 -0.012 0.000 1.471 178 S HN 0.132 nan 8.310 nan 0.000 0.476 179 V N 1.784 121.687 119.914 -0.018 0.000 2.709 179 V HA 0.637 4.757 4.120 -0.000 0.000 0.308 179 V C 0.294 176.374 176.094 -0.022 0.000 1.062 179 V CA -1.173 61.116 62.300 -0.018 0.000 0.901 179 V CB 1.354 33.167 31.823 -0.017 0.000 1.003 179 V HN 0.608 nan 8.190 nan 0.000 0.425 180 Q N 1.770 121.558 119.800 -0.021 0.000 2.271 180 Q HA 0.461 4.801 4.340 -0.000 0.000 0.273 180 Q C 0.478 176.461 176.000 -0.029 0.000 1.051 180 Q CA 0.559 56.348 55.803 -0.023 0.000 0.901 180 Q CB 0.610 29.337 28.738 -0.019 0.000 1.174 180 Q HN 1.011 nan 8.270 nan 0.000 0.385 181 S N 1.222 116.899 115.700 -0.037 0.000 2.572 181 S HA 0.178 4.648 4.470 -0.000 0.000 0.279 181 S C 0.649 175.225 174.600 -0.040 0.000 1.341 181 S CA -0.233 57.939 58.200 -0.048 0.000 1.043 181 S CB 0.390 63.549 63.200 -0.068 0.000 0.887 181 S HN 0.733 nan 8.310 nan 0.000 0.516 182 R N 1.545 122.021 120.500 -0.040 0.000 2.356 182 R HA 0.169 4.509 4.340 -0.000 0.000 0.234 182 R C 0.052 176.331 176.300 -0.035 0.000 0.929 182 R CA 0.032 56.114 56.100 -0.031 0.000 1.084 182 R CB 0.083 30.369 30.300 -0.023 0.000 1.105 182 R HN 0.664 nan 8.270 nan 0.000 0.515 183 S N -0.863 114.808 115.700 -0.048 0.000 2.607 183 S HA 0.429 4.899 4.470 -0.000 0.000 0.273 183 S C -1.381 173.183 174.600 -0.060 0.000 1.148 183 S CA -1.065 57.105 58.200 -0.051 0.000 0.833 183 S CB 2.423 65.590 63.200 -0.054 0.000 1.130 183 S HN -0.006 nan 8.310 nan 0.000 0.470 184 Q N 1.092 120.858 119.800 -0.057 0.000 2.305 184 Q HA 0.542 4.882 4.340 -0.000 0.000 0.271 184 Q C -1.765 174.192 176.000 -0.072 0.000 1.046 184 Q CA -0.331 55.436 55.803 -0.060 0.000 0.798 184 Q CB 1.459 30.170 28.738 -0.045 0.000 1.286 184 Q HN 0.709 nan 8.270 nan 0.000 0.435 185 N N 3.307 121.955 118.700 -0.087 0.000 2.514 185 N HA 0.301 5.041 4.740 -0.000 0.000 0.277 185 N C -0.462 174.974 175.510 -0.124 0.000 1.126 185 N CA -0.143 52.834 53.050 -0.121 0.000 0.978 185 N CB 0.896 39.298 38.487 -0.142 0.000 1.106 185 N HN 0.530 nan 8.380 nan 0.000 0.461 186 K N 0.504 120.815 120.400 -0.148 0.000 1.950 186 K HA 0.349 4.669 4.320 -0.000 0.000 0.259 186 K C -0.543 175.945 176.600 -0.186 0.000 1.013 186 K CA -0.554 55.659 56.287 -0.124 0.000 1.147 186 K CB 0.028 32.480 32.500 -0.080 0.000 2.115 186 K HN 0.360 nan 8.250 nan 0.000 0.877 187 D N 1.113 121.439 120.400 -0.124 0.000 2.443 187 D HA 0.064 4.704 4.640 -0.000 0.000 0.239 187 D C -0.188 176.014 176.300 -0.163 0.000 1.136 187 D CA 0.569 54.507 54.000 -0.104 0.000 0.879 187 D CB 0.052 40.839 40.800 -0.021 0.000 1.195 187 D HN 0.139 nan 8.370 nan 0.000 0.443 188 Y N 0.033 120.343 120.300 0.017 0.000 2.326 188 Y HA 0.314 4.864 4.550 -0.000 0.000 0.333 188 Y C 0.645 176.552 175.900 0.012 0.000 1.240 188 Y CA -0.257 57.852 58.100 0.015 0.000 1.365 188 Y CB 0.839 39.310 38.460 0.018 0.000 1.289 188 Y HN -0.029 nan 8.280 nan 0.000 0.548 189 V N 2.023 122.049 119.914 0.186 0.000 2.686 189 V HA 0.243 4.363 4.120 -0.000 0.000 0.306 189 V C -0.956 175.187 176.094 0.082 0.000 1.065 189 V CA -1.113 61.248 62.300 0.101 0.000 0.894 189 V CB 1.853 33.713 31.823 0.061 0.000 1.004 189 V HN 0.651 nan 8.190 nan 0.000 0.424 190 E N 2.991 123.225 120.200 0.058 0.000 2.070 190 E HA 0.485 4.835 4.350 -0.000 0.000 0.261 190 E C -0.127 176.491 176.600 0.030 0.000 0.926 190 E CA -0.420 56.002 56.400 0.037 0.000 0.760 190 E CB 1.355 31.073 29.700 0.029 0.000 1.133 190 E HN 0.743 nan 8.360 nan 0.000 0.420 191 V N 2.174 122.104 119.914 0.027 0.000 3.332 191 V HA 0.386 4.506 4.120 -0.000 0.000 0.305 191 V C 1.054 177.160 176.094 0.019 0.000 1.114 191 V CA 0.104 62.417 62.300 0.022 0.000 1.194 191 V CB 0.470 32.303 31.823 0.018 0.000 1.027 191 V HN 0.600 nan 8.190 nan 0.000 0.492 192 G N 0.664 109.476 108.800 0.019 0.000 2.712 192 G HA2 0.556 4.516 3.960 -0.000 0.000 0.258 192 G HA3 0.556 4.516 3.960 -0.000 0.000 0.258 192 G C 0.387 175.298 174.900 0.019 0.000 1.241 192 G CA -0.010 45.101 45.100 0.018 0.000 0.923 192 G HN 2.444 nan 8.290 nan 0.000 0.548 193 G N -2.260 106.552 108.800 0.020 0.000 2.453 193 G HA2 0.500 4.460 3.960 -0.000 0.000 0.665 193 G HA3 0.500 4.460 3.960 -0.000 0.000 0.665 193 G C 0.137 175.049 174.900 0.021 0.000 1.411 193 G CA -0.009 45.104 45.100 0.022 0.000 0.889 193 G HN 1.551 nan 8.290 nan 0.000 0.651 194 G N -0.302 108.511 108.800 0.023 0.000 2.630 194 G HA2 0.422 4.382 3.960 -0.000 0.000 0.236 194 G HA3 0.422 4.382 3.960 -0.000 0.000 0.236 194 G C 0.236 175.148 174.900 0.019 0.000 1.248 194 G CA 0.321 45.434 45.100 0.021 0.000 0.844 194 G HN 1.093 nan 8.290 nan 0.000 0.588 195 N N -0.038 118.672 118.700 0.017 0.000 2.732 195 N HA 0.070 4.810 4.740 -0.000 0.000 0.230 195 N C 0.243 175.761 175.510 0.015 0.000 1.487 195 N CA -0.393 52.667 53.050 0.016 0.000 0.765 195 N CB 0.781 39.277 38.487 0.015 0.000 1.384 195 N HN 0.525 nan 8.380 nan 0.000 0.530 196 D N -0.302 120.107 120.400 0.015 0.000 2.348 196 D HA 0.114 4.754 4.640 -0.000 0.000 0.211 196 D C 0.315 176.623 176.300 0.013 0.000 0.998 196 D CA 0.565 54.573 54.000 0.013 0.000 0.873 196 D CB 0.921 41.729 40.800 0.013 0.000 0.925 196 D HN 0.359 nan 8.370 nan 0.000 0.524 197 I N 0.814 121.392 120.570 0.014 0.000 2.571 197 I HA 0.082 4.252 4.170 -0.000 0.000 0.286 197 I C -1.162 174.965 176.117 0.017 0.000 1.134 197 I CA -0.864 60.445 61.300 0.015 0.000 1.052 197 I CB 2.352 40.359 38.000 0.012 0.000 1.237 197 I HN -0.259 nan 8.210 nan 0.000 0.435 198 D N 7.094 127.505 120.400 0.018 0.000 2.374 198 D HA 0.202 4.842 4.640 -0.000 0.000 0.240 198 D C 1.161 177.476 176.300 0.026 0.000 1.229 198 D CA -0.219 53.792 54.000 0.019 0.000 0.895 198 D CB 0.947 41.758 40.800 0.017 0.000 1.046 198 D HN 0.577 nan 8.370 nan 0.000 0.498 199 I N 1.165 121.752 120.570 0.029 0.000 3.291 199 I HA -0.073 4.097 4.170 -0.000 0.000 0.279 199 I C 1.684 177.833 176.117 0.053 0.000 1.294 199 I CA 0.609 61.934 61.300 0.042 0.000 1.428 199 I CB -0.457 37.570 38.000 0.046 0.000 1.070 199 I HN 0.220 nan 8.210 nan 0.000 0.478 200 T N -1.615 112.962 114.554 0.039 0.000 3.072 200 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 200 T C 1.620 176.346 174.700 0.043 0.000 1.127 200 T CA 1.374 63.496 62.100 0.037 0.000 1.107 200 T CB -0.844 68.033 68.868 0.015 0.000 0.910 200 T HN 0.622 nan 8.240 nan 0.000 0.513 201 T N -0.415 114.165 114.554 0.043 0.000 3.022 201 T HA 0.352 4.702 4.350 -0.000 0.000 0.250 201 T C 0.636 175.369 174.700 0.055 0.000 1.060 201 T CA 0.071 62.197 62.100 0.042 0.000 1.013 201 T CB -0.362 68.525 68.868 0.032 0.000 0.982 201 T HN 0.484 nan 8.240 nan 0.000 0.508 202 V N 1.073 121.026 119.914 0.066 0.000 2.617 202 V HA 0.637 4.757 4.120 -0.000 0.000 0.298 202 V C 0.603 176.761 176.094 0.106 0.000 1.048 202 V CA -0.473 61.873 62.300 0.076 0.000 0.964 202 V CB 1.620 33.480 31.823 0.062 0.000 1.004 202 V HN 0.288 nan 8.190 nan 0.000 0.466 203 D N 1.968 122.443 120.400 0.125 0.000 2.389 203 D HA 0.144 4.784 4.640 -0.000 0.000 0.206 203 D C 0.092 176.531 176.300 0.232 0.000 1.055 203 D CA 0.210 54.298 54.000 0.145 0.000 0.856 203 D CB 0.250 41.113 40.800 0.105 0.000 0.957 203 D HN 0.570 nan 8.370 nan 0.000 0.509 204 F N 0.770 120.742 119.950 0.036 0.000 2.579 204 F HA 0.492 5.019 4.527 -0.000 0.000 0.325 204 F C -1.609 174.191 175.800 0.001 0.000 1.162 204 F CA -1.251 56.762 58.000 0.022 0.000 0.946 204 F CB 1.166 40.174 39.000 0.014 0.000 1.211 204 F HN -0.324 nan 8.300 nan 0.000 0.447 205 I N 6.918 127.567 120.570 0.131 0.000 2.498 205 I HA 0.386 4.556 4.170 -0.000 0.000 0.290 205 I C -0.797 175.135 176.117 -0.307 0.000 1.032 205 I CA -0.760 60.443 61.300 -0.161 0.000 1.073 205 I CB 2.381 40.325 38.000 -0.093 0.000 1.251 205 I HN 0.592 nan 8.210 nan 0.000 0.426 206 M N 4.894 124.277 119.600 -0.362 0.000 2.149 206 M HA 0.355 4.835 4.480 -0.000 0.000 0.342 206 M C -0.414 175.711 176.300 -0.291 0.000 1.068 206 M CA -0.199 54.927 55.300 -0.290 0.000 0.991 206 M CB 1.894 34.375 32.600 -0.199 0.000 1.596 206 M HN 0.481 nan 8.290 nan 0.000 0.439 207 S N 4.618 120.101 115.700 -0.361 0.000 2.500 207 S HA 0.811 5.281 4.470 -0.000 0.000 0.301 207 S C -0.791 173.685 174.600 -0.206 0.000 1.092 207 S CA -0.849 57.189 58.200 -0.270 0.000 1.030 207 S CB 0.829 63.824 63.200 -0.343 0.000 1.031 207 S HN 0.647 nan 8.310 nan 0.000 0.483 208 I N 1.855 122.316 120.570 -0.180 0.000 2.562 208 I HA 0.979 5.149 4.170 -0.000 0.000 0.301 208 I C 0.410 176.417 176.117 -0.183 0.000 1.003 208 I CA -0.871 60.267 61.300 -0.269 0.000 1.127 208 I CB 1.714 39.489 38.000 -0.375 0.000 1.304 208 I HN 0.663 nan 8.210 nan 0.000 0.446 209 G N 3.471 112.144 108.800 -0.211 0.000 3.211 209 G HA2 0.335 4.295 3.960 -0.000 0.000 0.262 209 G HA3 0.335 4.295 3.960 -0.000 0.000 0.262 209 G C 0.161 174.997 174.900 -0.107 0.000 1.352 209 G CA -0.907 44.096 45.100 -0.162 0.000 1.004 209 G HN 0.745 nan 8.290 nan 0.000 0.559 210 R N -0.710 119.739 120.500 -0.084 0.000 2.200 210 R HA -0.082 4.258 4.340 -0.000 0.000 0.234 210 R C 2.313 178.626 176.300 0.023 0.000 1.127 210 R CA 1.573 57.659 56.100 -0.023 0.000 0.989 210 R CB -0.654 29.623 30.300 -0.038 0.000 0.869 210 R HN 0.547 nan 8.270 nan 0.000 0.459 211 G N 1.301 110.080 108.800 -0.035 0.000 2.498 211 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.219 211 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.219 211 G C 1.344 176.263 174.900 0.031 0.000 1.119 211 G CA 0.763 45.851 45.100 -0.019 0.000 0.766 211 G HN 0.544 nan 8.290 nan 0.000 0.552 212 I N -1.912 118.668 120.570 0.017 0.000 3.001 212 I HA 0.298 4.468 4.170 -0.000 0.000 0.268 212 I C 1.685 178.050 176.117 0.414 0.000 1.267 212 I CA 0.625 62.035 61.300 0.184 0.000 1.472 212 I CB -0.283 37.728 38.000 0.018 0.000 1.089 212 I HN 0.300 nan 8.210 nan 0.000 0.468 213 G N 1.442 110.430 108.800 0.313 0.000 2.543 213 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.286 213 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.286 213 G C -0.264 174.780 174.900 0.241 0.000 1.153 213 G CA 0.488 45.745 45.100 0.262 0.000 0.968 213 G HN 0.573 nan 8.290 nan 0.000 0.544 214 E N 1.031 121.258 120.200 0.044 0.000 2.371 214 E HA 0.483 4.833 4.350 -0.000 0.000 0.257 214 E C 1.245 177.481 176.600 -0.608 0.000 1.134 214 E CA 0.202 56.492 56.400 -0.183 0.000 0.919 214 E CB 0.812 30.426 29.700 -0.144 0.000 1.025 214 E HN 0.663 nan 8.360 nan 0.000 0.438 215 E N 0.440 119.909 120.200 -1.218 0.000 2.204 215 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 215 E C 1.008 177.274 176.600 -0.556 0.000 0.990 215 E CA 1.478 57.053 56.400 -1.375 0.000 0.821 215 E CB 0.028 28.803 29.700 -1.542 0.000 0.750 215 E HN 0.681 nan 8.360 nan 0.000 0.477 216 T N -0.861 113.474 114.554 -0.366 0.000 2.977 216 T HA -0.067 4.282 4.350 -0.000 0.000 0.271 216 T C 1.298 175.934 174.700 -0.107 0.000 1.105 216 T CA 0.833 62.816 62.100 -0.195 0.000 1.116 216 T CB -0.161 68.615 68.868 -0.153 0.000 0.878 216 T HN 0.066 nan 8.240 nan 0.000 0.509 217 N N 0.654 119.311 118.700 -0.072 0.000 2.412 217 N HA 0.143 4.883 4.740 -0.000 0.000 0.184 217 N C 1.649 177.317 175.510 0.263 0.000 1.101 217 N CA 0.133 53.253 53.050 0.117 0.000 0.881 217 N CB 0.014 38.651 38.487 0.250 0.000 0.969 217 N HN 0.303 nan 8.380 nan 0.000 0.459 218 V N 1.033 121.019 119.914 0.119 0.000 2.427 218 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 218 V C 2.410 178.616 176.094 0.187 0.000 1.051 218 V CA 1.496 63.907 62.300 0.186 0.000 1.048 218 V CB -0.360 31.517 31.823 0.091 0.000 0.666 218 V HN 0.226 nan 8.190 nan 0.000 0.456 219 E N 1.273 121.522 120.200 0.082 0.000 2.085 219 E HA -0.289 4.061 4.350 -0.000 0.000 0.194 219 E C 2.310 178.926 176.600 0.027 0.000 0.994 219 E CA 2.046 58.470 56.400 0.040 0.000 0.801 219 E CB -0.388 29.311 29.700 -0.003 0.000 0.743 219 E HN 0.810 nan 8.360 nan 0.000 0.453 220 Q N -0.968 118.832 119.800 0.001 0.000 2.167 220 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 220 Q C 1.904 177.751 176.000 -0.254 0.000 0.970 220 Q CA 1.422 57.140 55.803 -0.141 0.000 0.855 220 Q CB -0.508 28.101 28.738 -0.215 0.000 0.911 220 Q HN 0.361 nan 8.270 nan 0.000 0.438 221 F N 1.351 121.311 119.950 0.017 0.000 2.234 221 F HA 0.068 4.595 4.527 -0.000 0.000 0.296 221 F C 2.723 178.505 175.800 -0.029 0.000 1.089 221 F CA 1.002 58.997 58.000 -0.008 0.000 1.343 221 F CB -0.185 38.812 39.000 -0.005 0.000 1.040 221 F HN 0.028 nan 8.300 nan 0.000 0.498 222 R N 1.091 121.672 120.500 0.136 0.000 2.081 222 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 222 R C 1.835 178.138 176.300 0.005 0.000 1.131 222 R CA 2.002 58.135 56.100 0.054 0.000 0.960 222 R CB -0.312 30.017 30.300 0.047 0.000 0.856 222 R HN 0.323 nan 8.270 nan 0.000 0.436 223 E N 0.445 120.636 120.200 -0.016 0.000 2.072 223 E HA -0.202 4.147 4.350 -0.000 0.000 0.191 223 E C 1.989 178.558 176.600 -0.051 0.000 0.985 223 E CA 1.115 57.492 56.400 -0.038 0.000 0.801 223 E CB -0.155 29.514 29.700 -0.052 0.000 0.750 223 E HN 0.215 nan 8.360 nan 0.000 0.452 224 L N 1.258 122.439 121.223 -0.070 0.000 2.017 224 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 224 L C 2.244 179.079 176.870 -0.059 0.000 1.073 224 L CA 2.162 56.960 54.840 -0.070 0.000 0.745 224 L CB -0.789 41.211 42.059 -0.099 0.000 0.894 224 L HN 0.048 nan 8.230 nan 0.000 0.432 225 A N -0.638 122.145 122.820 -0.062 0.000 1.883 225 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 225 A C 2.006 179.519 177.584 -0.118 0.000 1.186 225 A CA 2.054 54.013 52.037 -0.130 0.000 0.624 225 A CB -1.027 17.907 19.000 -0.109 0.000 0.822 225 A HN 0.566 nan 8.150 nan 0.000 0.444 226 D N -0.522 119.838 120.400 -0.067 0.000 2.104 226 D HA -0.038 4.602 4.640 -0.000 0.000 0.194 226 D C 2.293 178.572 176.300 -0.034 0.000 0.994 226 D CA 2.054 56.026 54.000 -0.046 0.000 0.830 226 D CB -0.598 40.185 40.800 -0.029 0.000 0.959 226 D HN 0.641 nan 8.370 nan 0.000 0.452 227 E N 0.572 120.753 120.200 -0.031 0.000 2.153 227 E HA 0.018 4.368 4.350 -0.000 0.000 0.194 227 E C 2.000 178.605 176.600 0.008 0.000 0.988 227 E CA 1.490 57.882 56.400 -0.013 0.000 0.811 227 E CB -0.697 28.993 29.700 -0.017 0.000 0.746 227 E HN 0.351 nan 8.360 nan 0.000 0.466 228 A N -1.071 121.748 122.820 -0.002 0.000 2.081 228 A HA 0.465 4.785 4.320 -0.000 0.000 0.214 228 A C 2.340 179.989 177.584 0.109 0.000 1.158 228 A CA 1.360 53.438 52.037 0.068 0.000 0.724 228 A CB -0.184 18.847 19.000 0.052 0.000 0.826 228 A HN 1.588 nan 8.150 nan 0.000 0.463 229 G N -1.854 106.941 108.800 -0.009 0.000 2.149 229 G HA2 0.161 4.120 3.960 -0.000 0.000 0.235 229 G HA3 0.161 4.120 3.960 -0.000 0.000 0.235 229 G C 0.253 175.089 174.900 -0.108 0.000 1.018 229 G CA 0.394 45.506 45.100 0.020 0.000 0.728 229 G HN 1.504 nan 8.290 nan 0.000 0.508 230 A N -0.536 122.004 122.820 -0.468 0.000 2.294 230 A HA 0.891 5.211 4.320 -0.000 0.000 0.330 230 A C 0.484 177.854 177.584 -0.356 0.000 1.133 230 A CA 0.333 51.885 52.037 -0.809 0.000 0.836 230 A CB 1.014 19.151 19.000 -1.438 0.000 1.190 230 A HN 0.708 nan 8.150 nan 0.000 0.492 231 T N 1.707 116.103 114.554 -0.264 0.000 2.806 231 T HA 0.388 4.738 4.350 -0.000 0.000 0.290 231 T C -0.216 174.400 174.700 -0.140 0.000 0.966 231 T CA -0.077 61.941 62.100 -0.136 0.000 1.060 231 T CB 0.542 69.373 68.868 -0.060 0.000 0.927 231 T HN 0.457 nan 8.240 nan 0.000 0.485 232 L N 4.386 125.555 121.223 -0.090 0.000 2.361 232 L HA 0.388 4.728 4.340 -0.000 0.000 0.278 232 L C -0.434 176.412 176.870 -0.040 0.000 1.113 232 L CA 0.106 54.906 54.840 -0.067 0.000 0.849 232 L CB -0.535 41.513 42.059 -0.019 0.000 1.155 232 L HN 0.811 nan 8.230 nan 0.000 0.452 233 C N 2.816 122.082 119.300 -0.056 0.000 2.822 233 C HA 0.890 5.350 4.460 -0.000 0.000 0.341 233 C C -0.096 174.898 174.990 0.006 0.000 1.301 233 C CA -0.866 58.148 59.018 -0.006 0.000 1.706 233 C CB 1.316 29.069 27.740 0.022 0.000 2.178 233 C HN 1.067 nan 8.230 nan 0.000 0.481 234 C N -0.084 119.256 119.300 0.067 0.000 3.332 234 C HA 0.893 5.353 4.460 -0.000 0.000 0.329 234 C C -0.025 175.071 174.990 0.177 0.000 1.434 234 C CA -0.564 58.496 59.018 0.070 0.000 1.314 234 C CB 0.733 28.491 27.740 0.031 0.000 1.664 234 C HN 1.055 nan 8.230 nan 0.000 0.457 235 S N 0.032 115.798 115.700 0.111 0.000 2.681 235 S HA 0.365 4.835 4.470 -0.000 0.000 0.270 235 S C 1.264 175.888 174.600 0.040 0.000 1.209 235 S CA 0.095 58.371 58.200 0.127 0.000 0.988 235 S CB 0.610 63.742 63.200 -0.113 0.000 1.006 235 S HN 2.183 nan 8.310 nan 0.000 0.558 236 C N -0.627 118.697 119.300 0.040 0.000 2.425 236 C HA 0.153 4.613 4.460 -0.000 0.000 0.277 236 C C -0.440 174.498 174.990 -0.087 0.000 1.280 236 C CA 0.843 59.852 59.018 -0.015 0.000 1.744 236 C CB -2.274 25.463 27.740 -0.005 0.000 1.989 236 C HN 0.713 nan 8.230 nan 0.000 0.491 237 P HA -0.093 nan 4.420 nan 0.000 0.218 237 P C 1.843 178.946 177.300 -0.329 0.000 1.148 237 P CA 1.467 64.447 63.100 -0.200 0.000 0.822 237 P CB -0.317 31.278 31.700 -0.175 0.000 0.784 238 I N -0.409 120.014 120.570 -0.244 0.000 2.252 238 I HA -0.141 4.029 4.170 -0.000 0.000 0.245 238 I C 2.252 178.222 176.117 -0.246 0.000 1.102 238 I CA 1.466 62.607 61.300 -0.265 0.000 1.385 238 I CB -1.930 36.048 38.000 -0.038 0.000 1.064 238 I HN -0.081 nan 8.210 nan 0.000 0.414 239 A N 0.417 123.157 122.820 -0.133 0.000 1.929 239 A HA -0.166 4.153 4.320 -0.000 0.000 0.216 239 A C 1.961 179.466 177.584 -0.130 0.000 1.176 239 A CA 1.469 53.455 52.037 -0.085 0.000 0.628 239 A CB -0.520 18.460 19.000 -0.034 0.000 0.816 239 A HN 0.314 nan 8.150 nan 0.000 0.444 240 D N 0.315 120.614 120.400 -0.168 0.000 2.182 240 D HA -0.067 4.573 4.640 -0.000 0.000 0.201 240 D C 1.997 178.163 176.300 -0.223 0.000 0.986 240 D CA 1.484 55.388 54.000 -0.160 0.000 0.847 240 D CB -0.270 40.440 40.800 -0.150 0.000 0.942 240 D HN 0.437 nan 8.370 nan 0.000 0.467 241 A N -0.430 122.133 122.820 -0.427 0.000 2.167 241 A HA 0.347 4.667 4.320 -0.000 0.000 0.214 241 A C 1.802 179.192 177.584 -0.324 0.000 1.151 241 A CA 1.261 52.944 52.037 -0.590 0.000 0.735 241 A CB -0.172 17.931 19.000 -1.494 0.000 0.802 241 A HN 0.269 nan 8.150 nan 0.000 0.467 242 G N -2.731 105.966 108.800 -0.172 0.000 2.136 242 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.242 242 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.242 242 G C 0.478 175.523 174.900 0.242 0.000 0.989 242 G CA 0.453 45.583 45.100 0.050 0.000 0.682 242 G HN 0.461 nan 8.290 nan 0.000 0.522 243 W N -0.263 121.043 121.300 0.011 0.000 2.576 243 W HA 0.556 5.216 4.660 -0.000 0.000 0.270 243 W C 1.295 177.821 176.519 0.013 0.000 1.255 243 W CA 0.288 57.641 57.345 0.013 0.000 1.314 243 W CB -0.330 29.139 29.460 0.014 0.000 1.101 243 W HN 0.262 nan 8.180 nan 0.000 0.595 244 L N -0.386 120.960 121.223 0.205 0.000 2.376 244 L HA 0.412 4.752 4.340 -0.000 0.000 0.258 244 L C -2.281 174.633 176.870 0.073 0.000 1.013 244 L CA -2.246 52.665 54.840 0.119 0.000 0.822 244 L CB 1.946 44.062 42.059 0.096 0.000 1.388 244 L HN -0.518 nan 8.230 nan 0.000 0.413 245 P HA 0.130 nan 4.420 nan 0.000 0.271 245 P C -0.083 177.233 177.300 0.027 0.000 1.218 245 P CA -0.478 62.645 63.100 0.038 0.000 0.780 245 P CB 0.603 32.323 31.700 0.034 0.000 0.901 246 K N 1.158 121.569 120.400 0.018 0.000 2.160 246 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 246 K C 1.765 178.374 176.600 0.015 0.000 1.047 246 K CA 1.897 58.191 56.287 0.012 0.000 0.930 246 K CB -0.959 31.545 32.500 0.007 0.000 0.720 246 K HN 0.627 nan 8.250 nan 0.000 0.450 247 S N 0.629 116.340 115.700 0.017 0.000 2.493 247 S HA -0.079 4.391 4.470 -0.000 0.000 0.243 247 S C 1.483 176.096 174.600 0.022 0.000 0.991 247 S CA 0.678 58.888 58.200 0.017 0.000 0.957 247 S CB -0.044 63.166 63.200 0.017 0.000 0.756 247 S HN 0.147 nan 8.310 nan 0.000 0.521 248 R N 0.831 121.347 120.500 0.026 0.000 2.362 248 R HA 0.307 4.647 4.340 -0.000 0.000 0.227 248 R C 0.632 176.957 176.300 0.042 0.000 0.905 248 R CA -0.013 56.106 56.100 0.032 0.000 1.067 248 R CB -0.479 29.840 30.300 0.032 0.000 1.078 248 R HN 0.650 nan 8.270 nan 0.000 0.516 249 Q N 1.276 121.097 119.800 0.035 0.000 2.304 249 Q HA 0.207 4.547 4.340 -0.000 0.000 0.260 249 Q C -0.899 175.119 176.000 0.031 0.000 0.965 249 Q CA -0.090 55.739 55.803 0.042 0.000 0.898 249 Q CB 1.152 29.904 28.738 0.024 0.000 1.196 249 Q HN -0.160 nan 8.270 nan 0.000 0.402 250 V N 4.124 124.060 119.914 0.037 0.000 2.427 250 V HA 0.830 4.949 4.120 -0.000 0.000 0.286 250 V C 0.590 176.547 176.094 -0.227 0.000 1.034 250 V CA 0.552 62.803 62.300 -0.082 0.000 0.893 250 V CB 0.803 32.577 31.823 -0.082 0.000 0.982 250 V HN 1.055 nan 8.190 nan 0.000 0.452 251 G N 3.420 112.107 108.800 -0.188 0.000 2.325 251 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.285 251 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.285 251 G C 0.199 175.046 174.900 -0.087 0.000 1.303 251 G CA 0.187 45.182 45.100 -0.176 0.000 0.970 251 G HN 0.575 nan 8.290 nan 0.000 0.490 252 Q N -0.342 119.420 119.800 -0.063 0.000 2.045 252 Q HA -0.170 4.170 4.340 -0.000 0.000 0.206 252 Q C 2.600 178.575 176.000 -0.041 0.000 0.991 252 Q CA 3.432 59.207 55.803 -0.046 0.000 0.851 252 Q CB -0.293 28.426 28.738 -0.032 0.000 0.911 252 Q HN 1.029 nan 8.270 nan 0.000 0.418 253 S N -1.301 114.380 115.700 -0.032 0.000 2.528 253 S HA 0.164 4.634 4.470 -0.000 0.000 0.219 253 S C 1.030 175.617 174.600 -0.022 0.000 0.985 253 S CA 0.108 58.292 58.200 -0.027 0.000 0.914 253 S CB 0.462 63.649 63.200 -0.020 0.000 0.776 253 S HN 0.458 nan 8.310 nan 0.000 0.526 254 G N 1.612 110.397 108.800 -0.025 0.000 2.829 254 G HA2 0.516 4.476 3.960 -0.000 0.000 0.173 254 G HA3 0.516 4.476 3.960 -0.000 0.000 0.173 254 G C -0.642 174.242 174.900 -0.027 0.000 1.476 254 G CA -0.695 44.393 45.100 -0.020 0.000 1.072 254 G HN 0.284 nan 8.290 nan 0.000 0.577 255 K N -0.452 119.934 120.400 -0.023 0.000 2.166 255 K HA 0.572 4.892 4.320 -0.000 0.000 0.245 255 K C -0.840 175.742 176.600 -0.030 0.000 0.967 255 K CA -0.830 55.444 56.287 -0.021 0.000 0.863 255 K CB 2.061 34.559 32.500 -0.003 0.000 1.107 255 K HN 0.133 nan 8.250 nan 0.000 0.436 256 V N 1.751 121.647 119.914 -0.030 0.000 2.432 256 V HA 0.107 4.227 4.120 -0.000 0.000 0.275 256 V C 0.428 176.537 176.094 0.026 0.000 1.043 256 V CA -0.889 61.397 62.300 -0.024 0.000 0.925 256 V CB 1.259 33.032 31.823 -0.082 0.000 0.985 256 V HN 0.550 nan 8.190 nan 0.000 0.466 257 V N 2.622 122.608 119.914 0.119 0.000 2.096 257 V HA 0.407 4.527 4.120 -0.000 0.000 0.259 257 V C 1.366 177.620 176.094 0.267 0.000 1.420 257 V CA 0.468 62.864 62.300 0.161 0.000 1.336 257 V CB -0.203 31.722 31.823 0.170 0.000 1.394 257 V HN 0.827 nan 8.190 nan 0.000 0.494 258 G N 2.573 111.442 108.800 0.115 0.000 2.432 258 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.219 258 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.219 258 G C 1.355 176.331 174.900 0.127 0.000 1.135 258 G CA 1.037 46.165 45.100 0.046 0.000 0.767 258 G HN 0.658 nan 8.290 nan 0.000 0.550 259 S N -1.080 114.690 115.700 0.117 0.000 2.575 259 S HA 0.085 4.555 4.470 -0.000 0.000 0.215 259 S C 0.827 175.499 174.600 0.121 0.000 0.966 259 S CA -0.497 57.763 58.200 0.101 0.000 0.911 259 S CB -0.057 63.188 63.200 0.074 0.000 0.780 259 S HN 0.395 nan 8.310 nan 0.000 0.514 260 C N 3.179 122.572 119.300 0.156 0.000 2.482 260 C HA 0.595 5.055 4.460 -0.000 0.000 0.378 260 C C 1.474 176.522 174.990 0.096 0.000 1.284 260 C CA 0.097 59.200 59.018 0.142 0.000 1.826 260 C CB -0.298 27.546 27.740 0.173 0.000 2.473 260 C HN 0.573 nan 8.230 nan 0.000 0.562 261 K N 3.854 124.311 120.400 0.095 0.000 2.334 261 K HA 0.343 4.663 4.320 -0.000 0.000 0.195 261 K C 0.102 176.734 176.600 0.052 0.000 1.045 261 K CA 0.648 56.968 56.287 0.054 0.000 1.004 261 K CB 0.122 32.642 32.500 0.032 0.000 0.837 261 K HN 0.671 nan 8.250 nan 0.000 0.510 262 L N 0.165 121.450 121.223 0.104 0.000 2.441 262 L HA 0.558 4.898 4.340 -0.000 0.000 0.270 262 L C -1.822 175.226 176.870 0.296 0.000 0.973 262 L CA -1.332 53.583 54.840 0.124 0.000 0.842 262 L CB 1.735 43.747 42.059 -0.078 0.000 1.239 262 L HN 0.315 nan 8.230 nan 0.000 0.406 263 Y N 4.831 125.200 120.300 0.115 0.000 2.326 263 Y HA 0.684 5.234 4.550 -0.000 0.000 0.331 263 Y C -1.058 174.906 175.900 0.106 0.000 0.962 263 Y CA -0.751 57.412 58.100 0.105 0.000 1.167 263 Y CB 1.715 40.189 38.460 0.022 0.000 1.148 263 Y HN 0.342 nan 8.280 nan 0.000 0.463 264 V N 6.199 126.087 119.914 -0.043 0.000 2.311 264 V HA 0.563 4.683 4.120 -0.000 0.000 0.275 264 V C 0.029 176.042 176.094 -0.135 0.000 1.022 264 V CA -0.676 61.626 62.300 0.004 0.000 0.830 264 V CB 0.785 32.644 31.823 0.059 0.000 1.012 264 V HN 0.901 nan 8.190 nan 0.000 0.452 265 A N 7.220 130.042 122.820 0.003 0.000 2.316 265 A HA 0.755 5.075 4.320 -0.000 0.000 0.311 265 A C -0.100 177.432 177.584 -0.085 0.000 1.339 265 A CA -0.271 51.766 52.037 0.000 0.000 0.960 265 A CB -0.015 19.068 19.000 0.139 0.000 1.152 265 A HN 0.819 nan 8.150 nan 0.000 0.547 266 M N 2.600 122.113 119.600 -0.145 0.000 2.114 266 M HA 0.457 4.937 4.480 -0.000 0.000 0.332 266 M C 0.985 177.139 176.300 -0.244 0.000 1.014 266 M CA 0.284 55.478 55.300 -0.177 0.000 0.956 266 M CB 1.604 34.094 32.600 -0.183 0.000 1.551 266 M HN 1.158 nan 8.290 nan 0.000 0.427 267 G N 3.561 112.239 108.800 -0.203 0.000 2.198 267 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.257 267 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.257 267 G C -0.370 174.419 174.900 -0.185 0.000 1.042 267 G CA -0.150 44.834 45.100 -0.194 0.000 0.791 267 G HN 0.675 nan 8.290 nan 0.000 0.502 268 I N 0.869 121.317 120.570 -0.203 0.000 2.418 268 I HA 0.290 4.460 4.170 -0.000 0.000 0.287 268 I C 1.547 177.532 176.117 -0.221 0.000 1.008 268 I CA -0.196 60.954 61.300 -0.250 0.000 1.104 268 I CB 1.847 39.642 38.000 -0.342 0.000 1.264 268 I HN 0.179 nan 8.210 nan 0.000 0.438 269 S N 3.477 119.070 115.700 -0.178 0.000 2.453 269 S HA 0.047 4.517 4.470 -0.000 0.000 0.231 269 S C 1.344 175.866 174.600 -0.130 0.000 1.005 269 S CA 0.531 58.654 58.200 -0.128 0.000 0.949 269 S CB 0.064 63.220 63.200 -0.074 0.000 0.774 269 S HN 1.170 nan 8.310 nan 0.000 0.510 270 G N 1.884 110.600 108.800 -0.139 0.000 2.270 270 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.224 270 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.224 270 G C -0.015 174.867 174.900 -0.031 0.000 1.079 270 G CA 0.002 45.056 45.100 -0.076 0.000 0.807 270 G HN 1.334 nan 8.290 nan 0.000 0.492 271 S N -0.452 115.238 115.700 -0.016 0.000 2.559 271 S HA 0.357 4.827 4.470 -0.000 0.000 0.282 271 S C 1.859 176.469 174.600 0.017 0.000 1.336 271 S CA -0.079 58.123 58.200 0.004 0.000 1.037 271 S CB 0.937 64.146 63.200 0.015 0.000 0.853 271 S HN 0.408 nan 8.310 nan 0.000 0.523 272 I N 1.747 122.314 120.570 -0.005 0.000 2.151 272 I HA -0.220 3.950 4.170 -0.000 0.000 0.243 272 I C 2.585 178.699 176.117 -0.004 0.000 1.080 272 I CA 1.873 63.161 61.300 -0.020 0.000 1.339 272 I CB -1.781 36.205 38.000 -0.024 0.000 1.039 272 I HN 0.723 nan 8.210 nan 0.000 0.409 273 Q N -1.014 118.796 119.800 0.017 0.000 2.224 273 Q HA -0.197 4.143 4.340 -0.000 0.000 0.203 273 Q C 2.163 178.169 176.000 0.010 0.000 0.970 273 Q CA 1.230 57.041 55.803 0.012 0.000 0.865 273 Q CB -0.485 28.264 28.738 0.019 0.000 0.922 273 Q HN 0.580 nan 8.270 nan 0.000 0.445 274 H N -0.292 118.753 119.070 -0.041 0.000 2.333 274 H HA 0.066 4.622 4.556 -0.000 0.000 0.302 274 H C 1.649 176.931 175.328 -0.078 0.000 1.075 274 H CA 1.471 57.491 56.048 -0.048 0.000 1.348 274 H CB 0.131 29.867 29.762 -0.044 0.000 1.393 274 H HN 0.134 nan 8.280 nan 0.000 0.509 275 M N -0.358 119.242 119.600 0.000 0.000 2.202 275 M HA -0.153 4.327 4.480 -0.000 0.000 0.262 275 M C 2.539 178.776 176.300 -0.106 0.000 1.063 275 M CA 1.280 56.536 55.300 -0.074 0.000 1.097 275 M CB -0.181 32.385 32.600 -0.057 0.000 1.382 275 M HN 0.457 nan 8.290 nan 0.000 0.413 276 A N 0.431 123.201 122.820 -0.084 0.000 1.986 276 A HA -0.112 4.208 4.320 -0.000 0.000 0.220 276 A C 2.279 179.815 177.584 -0.079 0.000 1.171 276 A CA 1.995 53.991 52.037 -0.069 0.000 0.640 276 A CB -1.299 17.668 19.000 -0.054 0.000 0.811 276 A HN 0.586 nan 8.150 nan 0.000 0.451 277 G N -1.293 107.420 108.800 -0.146 0.000 2.683 277 G HA2 0.210 4.170 3.960 -0.000 0.000 0.213 277 G HA3 0.210 4.170 3.960 -0.000 0.000 0.213 277 G C 1.017 175.858 174.900 -0.098 0.000 1.142 277 G CA 1.119 46.134 45.100 -0.141 0.000 0.793 277 G HN 0.741 nan 8.290 nan 0.000 0.534 278 M N -0.898 118.569 119.600 -0.221 0.000 2.215 278 M HA 0.335 4.815 4.480 -0.000 0.000 0.391 278 M C 1.285 177.325 176.300 -0.433 0.000 0.914 278 M CA -0.008 55.025 55.300 -0.446 0.000 1.035 278 M CB 0.354 32.358 32.600 -0.993 0.000 1.944 278 M HN 0.034 nan 8.290 nan 0.000 0.656 279 K N 0.677 120.974 120.400 -0.172 0.000 2.362 279 K HA -0.109 4.211 4.320 -0.000 0.000 0.200 279 K C 1.433 177.960 176.600 -0.122 0.000 1.046 279 K CA 1.718 57.919 56.287 -0.143 0.000 0.952 279 K CB -0.819 31.632 32.500 -0.081 0.000 0.753 279 K HN 0.699 nan 8.250 nan 0.000 0.466 280 H N 0.192 119.196 119.070 -0.110 0.000 2.548 280 H HA 0.118 4.674 4.556 -0.000 0.000 0.268 280 H C 0.153 175.447 175.328 -0.056 0.000 0.975 280 H CA -0.143 55.860 56.048 -0.074 0.000 1.195 280 H CB -0.654 29.070 29.762 -0.064 0.000 1.397 280 H HN -0.067 nan 8.280 nan 0.000 0.572 281 V N 5.243 124.773 119.914 -0.640 0.000 2.493 281 V HA -0.029 4.091 4.120 -0.000 0.000 0.292 281 V C -0.869 175.142 176.094 -0.138 0.000 1.016 281 V CA -0.587 61.486 62.300 -0.379 0.000 1.097 281 V CB 1.410 33.038 31.823 -0.325 0.000 0.947 281 V HN 0.309 nan 8.190 nan 0.000 0.479 282 P HA -0.039 nan 4.420 nan 0.000 0.220 282 P C 0.488 177.783 177.300 -0.008 0.000 1.148 282 P CA 0.962 64.049 63.100 -0.021 0.000 0.803 282 P CB 0.204 31.905 31.700 0.002 0.000 0.782 283 T N 1.077 115.641 114.554 0.017 0.000 2.930 283 T HA 0.493 4.843 4.350 -0.000 0.000 0.313 283 T C -0.089 174.670 174.700 0.099 0.000 1.019 283 T CA -0.316 61.823 62.100 0.066 0.000 1.004 283 T CB 0.724 69.653 68.868 0.101 0.000 0.987 283 T HN -0.153 nan 8.240 nan 0.000 0.456 284 I N 3.947 124.571 120.570 0.090 0.000 2.354 284 I HA 0.504 4.673 4.170 -0.000 0.000 0.292 284 I C -0.289 175.933 176.117 0.175 0.000 0.989 284 I CA -0.860 60.518 61.300 0.130 0.000 1.188 284 I CB 1.493 39.520 38.000 0.046 0.000 1.342 284 I HN 0.462 nan 8.210 nan 0.000 0.457 285 I N 5.641 126.330 120.570 0.197 0.000 2.377 285 I HA 0.592 4.762 4.170 -0.000 0.000 0.293 285 I C 0.092 176.281 176.117 0.120 0.000 0.987 285 I CA -0.480 60.938 61.300 0.197 0.000 1.185 285 I CB 1.753 39.852 38.000 0.165 0.000 1.341 285 I HN 0.586 nan 8.210 nan 0.000 0.455 286 A N 6.358 129.232 122.820 0.089 0.000 2.318 286 A HA 0.795 5.115 4.320 -0.000 0.000 0.324 286 A C -0.756 176.849 177.584 0.036 0.000 1.170 286 A CA -0.496 51.500 52.037 -0.068 0.000 0.810 286 A CB 1.288 20.028 19.000 -0.433 0.000 1.198 286 A HN 0.457 nan 8.150 nan 0.000 0.484 287 V N 4.027 123.934 119.914 -0.011 0.000 2.349 287 V HA 0.534 4.654 4.120 -0.000 0.000 0.284 287 V C -0.491 175.609 176.094 0.011 0.000 1.014 287 V CA -0.650 61.685 62.300 0.058 0.000 0.826 287 V CB 1.008 32.853 31.823 0.037 0.000 1.009 287 V HN 0.895 nan 8.190 nan 0.000 0.431 288 N N 2.296 121.073 118.700 0.129 0.000 2.431 288 N HA 0.162 4.902 4.740 -0.000 0.000 0.275 288 N C 0.582 176.219 175.510 0.212 0.000 1.091 288 N CA 0.190 53.299 53.050 0.098 0.000 0.922 288 N CB 2.745 41.206 38.487 -0.043 0.000 1.666 288 N HN 0.580 nan 8.380 nan 0.000 0.484 289 T N -1.691 112.933 114.554 0.116 0.000 3.148 289 T HA 0.052 4.402 4.350 -0.000 0.000 0.253 289 T C 0.296 175.062 174.700 0.109 0.000 1.134 289 T CA 0.291 62.452 62.100 0.102 0.000 1.051 289 T CB -0.036 68.872 68.868 0.067 0.000 0.959 289 T HN 0.356 nan 8.240 nan 0.000 0.525 290 D N 2.553 123.048 120.400 0.158 0.000 2.443 290 D HA 0.291 4.931 4.640 -0.000 0.000 0.221 290 D C -1.647 174.792 176.300 0.231 0.000 1.097 290 D CA -2.847 51.240 54.000 0.145 0.000 0.865 290 D CB 1.743 42.609 40.800 0.110 0.000 1.034 290 D HN -0.022 nan 8.370 nan 0.000 0.511 291 P HA -0.014 nan 4.420 nan 0.000 0.223 291 P C 1.138 178.471 177.300 0.055 0.000 1.144 291 P CA 0.612 63.659 63.100 -0.090 0.000 0.783 291 P CB 0.268 31.877 31.700 -0.150 0.000 0.771 292 G N -0.701 108.162 108.800 0.104 0.000 2.985 292 G HA2 0.260 4.220 3.960 -0.000 0.000 0.209 292 G HA3 0.260 4.220 3.960 -0.000 0.000 0.209 292 G C 0.572 175.558 174.900 0.142 0.000 1.165 292 G CA 0.170 45.330 45.100 0.100 0.000 0.776 292 G HN 0.430 nan 8.290 nan 0.000 0.541 293 A N 0.360 123.314 122.820 0.224 0.000 2.511 293 A HA 0.458 4.778 4.320 -0.000 0.000 0.242 293 A C 1.685 179.332 177.584 0.105 0.000 1.069 293 A CA 0.365 52.481 52.037 0.131 0.000 0.763 293 A CB 0.414 19.451 19.000 0.061 0.000 1.001 293 A HN 0.175 nan 8.150 nan 0.000 0.498 294 S N 1.735 117.449 115.700 0.024 0.000 2.400 294 S HA -0.187 4.283 4.470 -0.000 0.000 0.232 294 S C 1.786 176.364 174.600 -0.037 0.000 1.025 294 S CA 1.528 59.730 58.200 0.003 0.000 0.993 294 S CB -0.518 62.670 63.200 -0.021 0.000 0.808 294 S HN 0.750 nan 8.310 nan 0.000 0.478 295 I N 1.151 121.643 120.570 -0.130 0.000 2.315 295 I HA -0.177 3.993 4.170 -0.000 0.000 0.251 295 I C 1.492 177.482 176.117 -0.211 0.000 1.125 295 I CA 1.393 62.563 61.300 -0.217 0.000 1.392 295 I CB -0.359 37.438 38.000 -0.338 0.000 1.065 295 I HN 0.250 nan 8.210 nan 0.000 0.424 296 F N 0.050 119.996 119.950 -0.008 0.000 2.451 296 F HA -0.171 4.356 4.527 0.000 0.000 0.299 296 F C 2.490 178.277 175.800 -0.022 0.000 1.101 296 F CA 1.253 59.248 58.000 -0.008 0.000 1.436 296 F CB -0.802 38.195 39.000 -0.005 0.000 1.074 296 F HN 0.222 nan 8.300 nan 0.000 0.553 297 T N -1.686 112.932 114.554 0.108 0.000 3.118 297 T HA -0.024 4.326 4.350 -0.000 0.000 0.260 297 T C 1.371 176.070 174.700 -0.001 0.000 1.139 297 T CA 0.993 63.119 62.100 0.044 0.000 1.085 297 T CB -0.650 68.226 68.868 0.014 0.000 0.934 297 T HN 0.551 nan 8.240 nan 0.000 0.518 298 I N -2.411 118.150 120.570 -0.014 0.000 4.403 298 I HA 0.652 4.822 4.170 -0.000 0.000 0.331 298 I C 0.865 176.961 176.117 -0.035 0.000 1.327 298 I CA -0.989 60.286 61.300 -0.041 0.000 1.175 298 I CB 0.030 37.989 38.000 -0.068 0.000 1.165 298 I HN 0.109 nan 8.210 nan 0.000 0.413 299 A N 2.038 124.855 122.820 -0.006 0.000 2.425 299 A HA 0.206 4.526 4.320 -0.000 0.000 0.249 299 A C 1.317 178.892 177.584 -0.014 0.000 1.084 299 A CA -0.146 51.898 52.037 0.013 0.000 0.781 299 A CB 0.707 19.742 19.000 0.059 0.000 1.019 299 A HN 0.403 nan 8.150 nan 0.000 0.490 300 K N 0.880 121.242 120.400 -0.063 0.000 2.031 300 K HA -0.042 4.278 4.320 -0.000 0.000 0.205 300 K C -0.688 175.670 176.600 -0.404 0.000 1.049 300 K CA 1.236 57.365 56.287 -0.263 0.000 0.939 300 K CB -0.120 32.175 32.500 -0.341 0.000 0.717 300 K HN 0.727 nan 8.250 nan 0.000 0.438 301 Y N -0.827 119.516 120.300 0.071 0.000 2.409 301 Y HA 0.504 5.054 4.550 -0.000 0.000 0.343 301 Y C 0.152 176.144 175.900 0.154 0.000 0.973 301 Y CA -1.124 57.028 58.100 0.087 0.000 1.064 301 Y CB 2.387 40.885 38.460 0.063 0.000 1.207 301 Y HN 0.010 nan 8.280 nan 0.000 0.452 302 G N 2.573 111.581 108.800 0.347 0.000 2.566 302 G HA2 0.692 4.652 3.960 -0.000 0.000 0.311 302 G HA3 0.692 4.652 3.960 -0.000 0.000 0.311 302 G C -1.730 173.348 174.900 0.296 0.000 1.322 302 G CA -0.658 44.721 45.100 0.464 0.000 0.969 302 G HN 0.455 nan 8.290 nan 0.000 0.490 303 I N 1.722 122.496 120.570 0.340 0.000 2.439 303 I HA 0.207 4.377 4.170 -0.000 0.000 0.283 303 I C -0.082 176.157 176.117 0.203 0.000 1.023 303 I CA -0.623 60.787 61.300 0.183 0.000 1.100 303 I CB 2.360 40.441 38.000 0.134 0.000 1.238 303 I HN 0.181 nan 8.210 nan 0.000 0.445 304 V N 6.358 126.318 119.914 0.077 0.000 2.267 304 V HA 0.766 4.886 4.120 -0.000 0.000 0.254 304 V C 0.424 176.554 176.094 0.061 0.000 1.144 304 V CA -0.027 62.313 62.300 0.067 0.000 0.992 304 V CB -0.355 31.423 31.823 -0.075 0.000 1.199 304 V HN 0.816 nan 8.190 nan 0.000 0.493 305 A N 3.004 125.874 122.820 0.083 0.000 2.609 305 A HA 0.618 4.938 4.320 -0.000 0.000 0.291 305 A C -0.871 176.743 177.584 0.050 0.000 1.096 305 A CA -0.816 51.256 52.037 0.058 0.000 0.684 305 A CB 1.248 20.279 19.000 0.051 0.000 1.282 305 A HN 0.603 nan 8.150 nan 0.000 0.412 306 D N 0.573 121.003 120.400 0.049 0.000 2.450 306 D HA 0.209 4.849 4.640 -0.000 0.000 0.247 306 D C 1.546 177.837 176.300 -0.014 0.000 1.162 306 D CA 0.447 54.471 54.000 0.041 0.000 0.879 306 D CB 0.299 41.166 40.800 0.111 0.000 1.163 306 D HN 0.466 nan 8.370 nan 0.000 0.472 307 I N 0.637 121.109 120.570 -0.163 0.000 2.394 307 I HA -0.138 4.032 4.170 -0.000 0.000 0.251 307 I C 1.275 177.319 176.117 -0.123 0.000 1.136 307 I CA 0.776 61.968 61.300 -0.180 0.000 1.425 307 I CB -0.475 37.348 38.000 -0.295 0.000 1.079 307 I HN 0.324 nan 8.210 nan 0.000 0.425 308 F N 2.040 122.102 119.950 0.188 0.000 2.113 308 F HA -0.121 4.406 4.527 -0.000 0.000 0.297 308 F C 2.289 178.103 175.800 0.023 0.000 1.103 308 F CA 1.218 59.276 58.000 0.096 0.000 1.248 308 F CB -0.766 38.283 39.000 0.082 0.000 0.999 308 F HN 0.027 nan 8.300 nan 0.000 0.475 309 D N 0.629 121.139 120.400 0.184 0.000 2.117 309 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 309 D C 2.449 178.780 176.300 0.052 0.000 0.987 309 D CA 1.133 55.192 54.000 0.099 0.000 0.829 309 D CB -0.278 40.574 40.800 0.087 0.000 0.961 309 D HN 0.130 nan 8.370 nan 0.000 0.460 310 I N 1.277 121.873 120.570 0.043 0.000 2.202 310 I HA -0.176 3.994 4.170 -0.000 0.000 0.242 310 I C 2.379 178.501 176.117 0.008 0.000 1.091 310 I CA 0.955 62.272 61.300 0.029 0.000 1.368 310 I CB -0.897 37.125 38.000 0.037 0.000 1.058 310 I HN 0.111 nan 8.210 nan 0.000 0.410 311 E N 2.039 122.232 120.200 -0.012 0.000 2.058 311 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 311 E C 1.912 178.450 176.600 -0.103 0.000 0.997 311 E CA 2.118 58.453 56.400 -0.110 0.000 0.801 311 E CB -0.024 29.449 29.700 -0.378 0.000 0.746 311 E HN 0.736 nan 8.360 nan 0.000 0.450 312 E N 0.222 120.383 120.200 -0.066 0.000 2.106 312 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 312 E C 2.067 178.649 176.600 -0.031 0.000 0.984 312 E CA 1.407 57.776 56.400 -0.050 0.000 0.806 312 E CB -0.277 29.410 29.700 -0.022 0.000 0.750 312 E HN 0.133 nan 8.360 nan 0.000 0.458 313 E N 0.676 120.867 120.200 -0.015 0.000 2.107 313 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 313 E C 1.857 178.450 176.600 -0.011 0.000 0.982 313 E CA 0.505 56.900 56.400 -0.008 0.000 0.809 313 E CB -0.192 29.509 29.700 0.002 0.000 0.756 313 E HN 0.266 nan 8.360 nan 0.000 0.459 314 L N 0.972 122.187 121.223 -0.013 0.000 2.012 314 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 314 L C 2.506 179.367 176.870 -0.015 0.000 1.073 314 L CA 2.839 57.674 54.840 -0.008 0.000 0.748 314 L CB -1.321 40.737 42.059 -0.003 0.000 0.891 314 L HN 0.245 nan 8.230 nan 0.000 0.431 315 K N -0.753 119.626 120.400 -0.035 0.000 2.032 315 K HA -0.123 4.197 4.320 -0.000 0.000 0.209 315 K C 2.174 178.759 176.600 -0.025 0.000 1.048 315 K CA 1.943 58.207 56.287 -0.038 0.000 0.927 315 K CB -1.612 30.852 32.500 -0.061 0.000 0.712 315 K HN 0.577 nan 8.250 nan 0.000 0.441 316 A N 0.938 123.744 122.820 -0.023 0.000 1.858 316 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 316 A C 2.435 180.013 177.584 -0.011 0.000 1.190 316 A CA 1.865 53.892 52.037 -0.017 0.000 0.617 316 A CB -0.467 18.524 19.000 -0.014 0.000 0.827 316 A HN 0.693 nan 8.150 nan 0.000 0.443 317 Q N -0.486 119.309 119.800 -0.009 0.000 2.096 317 Q HA -0.060 4.280 4.340 -0.000 0.000 0.204 317 Q C 0.610 176.608 176.000 -0.003 0.000 0.982 317 Q CA 0.594 56.394 55.803 -0.006 0.000 0.850 317 Q CB -0.370 28.364 28.738 -0.005 0.000 0.901 317 Q HN 0.617 nan 8.270 nan 0.000 0.422 318 L N 0.000 121.222 121.223 -0.002 0.000 2.949 318 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 318 L CA 0.000 54.842 54.840 0.004 0.000 0.813 318 L CB 0.000 42.065 42.059 0.010 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502