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 1xsz_1_B DATA FIRST_RESID -1 DATA SEQUENCE GASHPEIEKA QREIIEAFNA KPKNGINKIK EICEQYKISP NEEIAEFFHQ DATA SEQUENCE QRKNLDLEAV GDYLSSPEAE NQQVLKAFTS QMNFNGQSFV EGLRTFLKTF DATA SEQUENCE KLPGEAQKID RLVQSFSGAY FQQNPDVVSN ADAAYLLAFQ TIMLNTDLHN DATA SEQUENCE PSIPEKNKMT VDGLKRNLRG GNNGGDFDAK FLEELYSEIK AKPFELNFVK DATA SEQUENCE TSPGYELTST TLNKDSTFKK LDSFLHSTDV NINTVFPGIG DNVKTTVDQP DATA SEQUENCE KSWLSFFTGY KGTITLTDNK TSAQATIQVY TPNIFSKWLF GEQPRVIIQP DATA SEQUENCE GQTKESIDLA AKAAADFSSP VKNFKATYDY EVGDLIKAYD NQKKLITIER DATA SEQUENCE NLALKA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 -1 G C 0.000 174.869 174.900 -0.052 0.000 0.946 -1 G CA 0.000 45.062 45.100 -0.064 0.000 0.502 0 A N -0.858 121.944 122.820 -0.030 0.000 2.606 0 A HA 0.818 5.137 4.320 -0.001 0.000 0.293 0 A C -0.260 177.329 177.584 0.008 0.000 1.082 0 A CA 0.197 52.221 52.037 -0.022 0.000 0.685 0 A CB 1.106 20.085 19.000 -0.036 0.000 1.284 0 A HN 1.340 nan 8.150 nan 0.000 0.408 1 S N 1.163 116.881 115.700 0.029 0.000 2.585 1 S HA 0.265 4.734 4.470 -0.001 0.000 0.273 1 S C 0.274 174.918 174.600 0.074 0.000 1.339 1 S CA -0.333 57.918 58.200 0.086 0.000 1.028 1 S CB 0.131 63.419 63.200 0.146 0.000 0.906 1 S HN 0.715 nan 8.310 nan 0.000 0.528 2 H N 2.506 121.577 119.070 0.001 0.000 2.871 2 H HA 0.075 4.631 4.556 -0.001 0.000 0.355 2 H C -1.921 173.374 175.328 -0.056 0.000 1.092 2 H CA -1.393 54.635 56.048 -0.033 0.000 1.420 2 H CB 0.642 30.376 29.762 -0.047 0.000 1.400 2 H HN 0.271 nan 8.280 nan 0.000 0.604 3 P HA -0.182 nan 4.420 nan 0.000 0.216 3 P C 1.176 178.501 177.300 0.042 0.000 1.154 3 P CA 1.390 64.453 63.100 -0.062 0.000 0.865 3 P CB 0.378 31.968 31.700 -0.183 0.000 0.789 4 E N -1.127 119.169 120.200 0.161 0.000 2.204 4 E HA -0.096 4.253 4.350 -0.001 0.000 0.194 4 E C 1.964 178.509 176.600 -0.092 0.000 0.989 4 E CA 0.802 57.099 56.400 -0.172 0.000 0.824 4 E CB -0.550 28.714 29.700 -0.727 0.000 0.756 4 E HN 0.276 nan 8.360 nan 0.000 0.477 5 I N 0.556 121.126 120.570 0.000 0.000 2.333 5 I HA -0.154 4.015 4.170 -0.001 0.000 0.246 5 I C 2.336 178.507 176.117 0.091 0.000 1.106 5 I CA 0.796 62.102 61.300 0.010 0.000 1.411 5 I CB -0.797 37.233 38.000 0.050 0.000 1.082 5 I HN 0.071 nan 8.210 nan 0.000 0.420 6 E N 1.612 121.872 120.200 0.099 0.000 2.118 6 E HA -0.216 4.134 4.350 -0.001 0.000 0.195 6 E C 2.129 178.767 176.600 0.063 0.000 0.992 6 E CA 1.488 57.944 56.400 0.092 0.000 0.804 6 E CB -0.027 29.698 29.700 0.042 0.000 0.741 6 E HN 0.270 nan 8.360 nan 0.000 0.458 7 K N -0.802 119.615 120.400 0.028 0.000 2.147 7 K HA -0.021 4.298 4.320 -0.001 0.000 0.205 7 K C 1.412 178.028 176.600 0.027 0.000 1.049 7 K CA 1.110 57.406 56.287 0.015 0.000 0.936 7 K CB 0.023 32.518 32.500 -0.009 0.000 0.722 7 K HN 0.133 nan 8.250 nan 0.000 0.446 8 A N 1.474 124.310 122.820 0.027 0.000 2.460 8 A HA -0.009 4.310 4.320 -0.001 0.000 0.258 8 A C 1.696 179.318 177.584 0.063 0.000 1.300 8 A CA -0.302 51.750 52.037 0.026 0.000 0.913 8 A CB -0.215 18.780 19.000 -0.009 0.000 1.031 8 A HN 0.368 nan 8.150 nan 0.000 0.512 9 Q N 0.281 120.161 119.800 0.133 0.000 2.112 9 Q HA -0.233 4.107 4.340 -0.001 0.000 0.206 9 Q C 1.809 177.941 176.000 0.220 0.000 0.987 9 Q CA 1.701 57.668 55.803 0.274 0.000 0.858 9 Q CB -0.435 28.450 28.738 0.244 0.000 0.905 9 Q HN 0.621 nan 8.270 nan 0.000 0.420 10 R N 0.653 121.226 120.500 0.123 0.000 2.081 10 R HA -0.136 4.204 4.340 -0.001 0.000 0.235 10 R C 2.369 178.724 176.300 0.092 0.000 1.131 10 R CA 1.622 57.781 56.100 0.098 0.000 0.960 10 R CB -0.216 30.121 30.300 0.062 0.000 0.856 10 R HN 0.523 nan 8.270 nan 0.000 0.436 11 E N 0.947 121.187 120.200 0.067 0.000 2.110 11 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 11 E C 1.898 178.529 176.600 0.051 0.000 0.988 11 E CA 1.013 57.441 56.400 0.047 0.000 0.804 11 E CB 0.020 29.735 29.700 0.025 0.000 0.745 11 E HN 0.295 nan 8.360 nan 0.000 0.458 12 I N 0.718 121.313 120.570 0.042 0.000 2.202 12 I HA -0.257 3.913 4.170 -0.001 0.000 0.242 12 I C 2.413 178.619 176.117 0.149 0.000 1.091 12 I CA 0.850 62.147 61.300 -0.006 0.000 1.368 12 I CB -0.227 37.604 38.000 -0.282 0.000 1.058 12 I HN 0.176 nan 8.210 nan 0.000 0.410 13 I N 0.692 121.413 120.570 0.252 0.000 2.127 13 I HA -0.327 3.842 4.170 -0.001 0.000 0.241 13 I C 2.668 178.921 176.117 0.226 0.000 1.075 13 I CA 1.674 63.147 61.300 0.288 0.000 1.334 13 I CB -0.417 37.716 38.000 0.221 0.000 1.040 13 I HN 0.302 nan 8.210 nan 0.000 0.405 14 E N 1.088 121.377 120.200 0.149 0.000 2.058 14 E HA -0.267 4.083 4.350 -0.001 0.000 0.194 14 E C 2.246 178.905 176.600 0.099 0.000 0.997 14 E CA 1.484 57.947 56.400 0.105 0.000 0.801 14 E CB -0.048 29.694 29.700 0.070 0.000 0.746 14 E HN 0.495 nan 8.360 nan 0.000 0.450 15 A N 0.452 123.331 122.820 0.099 0.000 1.898 15 A HA -0.167 4.153 4.320 -0.001 0.000 0.216 15 A C 2.012 179.649 177.584 0.088 0.000 1.181 15 A CA 1.284 53.361 52.037 0.068 0.000 0.620 15 A CB -0.894 18.135 19.000 0.049 0.000 0.819 15 A HN 0.500 nan 8.150 nan 0.000 0.442 16 F N 1.548 121.517 119.950 0.033 0.000 2.075 16 F HA -0.218 4.308 4.527 -0.001 0.000 0.297 16 F C 2.060 177.891 175.800 0.051 0.000 1.113 16 F CA 2.160 60.193 58.000 0.055 0.000 1.218 16 F CB -0.222 38.848 39.000 0.117 0.000 0.984 16 F HN 0.213 nan 8.300 nan 0.000 0.472 17 N N 0.721 119.546 118.700 0.207 0.000 2.166 17 N HA -0.150 4.590 4.740 -0.001 0.000 0.186 17 N C 1.926 177.414 175.510 -0.037 0.000 1.019 17 N CA 1.405 54.508 53.050 0.087 0.000 0.856 17 N CB -0.809 37.766 38.487 0.147 0.000 0.993 17 N HN 0.446 nan 8.380 nan 0.000 0.426 18 A N 0.081 122.884 122.820 -0.027 0.000 1.872 18 A HA -0.021 4.298 4.320 -0.001 0.000 0.214 18 A C 1.116 178.639 177.584 -0.102 0.000 1.187 18 A CA 1.052 53.061 52.037 -0.047 0.000 0.614 18 A CB 0.024 19.009 19.000 -0.024 0.000 0.826 18 A HN 0.238 nan 8.150 nan 0.000 0.442 19 K N -1.110 119.200 120.400 -0.150 0.000 2.731 19 K HA 0.323 4.642 4.320 -0.001 0.000 0.257 19 K C -2.724 173.690 176.600 -0.311 0.000 1.032 19 K CA -1.554 54.606 56.287 -0.211 0.000 0.983 19 K CB 1.616 34.018 32.500 -0.163 0.000 1.248 19 K HN -0.135 nan 8.250 nan 0.000 0.484 20 P HA -0.312 nan 4.420 nan 0.000 0.219 20 P C 0.779 177.953 177.300 -0.211 0.000 1.158 20 P CA 1.486 64.162 63.100 -0.707 0.000 0.895 20 P CB 0.254 31.640 31.700 -0.523 0.000 0.792 21 K N -0.503 119.655 120.400 -0.403 0.000 2.103 21 K HA -0.201 4.119 4.320 -0.001 0.000 0.207 21 K C 1.823 178.340 176.600 -0.138 0.000 1.048 21 K CA 1.887 57.910 56.287 -0.441 0.000 0.930 21 K CB -0.501 31.492 32.500 -0.845 0.000 0.716 21 K HN 0.175 nan 8.250 nan 0.000 0.444 22 N N -0.758 117.859 118.700 -0.138 0.000 2.188 22 N HA -0.109 4.631 4.740 -0.001 0.000 0.184 22 N C 1.865 177.376 175.510 0.003 0.000 1.018 22 N CA 0.789 53.802 53.050 -0.063 0.000 0.858 22 N CB -0.140 38.308 38.487 -0.066 0.000 0.989 22 N HN 0.315 nan 8.380 nan 0.000 0.426 23 G N 1.696 110.535 108.800 0.065 0.000 2.402 23 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.216 23 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.216 23 G C 1.422 176.384 174.900 0.102 0.000 1.162 23 G CA 0.302 45.499 45.100 0.161 0.000 0.777 23 G HN 0.101 nan 8.290 nan 0.000 0.539 24 I N 1.782 122.453 120.570 0.168 0.000 2.226 24 I HA -0.130 4.040 4.170 -0.001 0.000 0.245 24 I C 2.288 178.422 176.117 0.027 0.000 1.100 24 I CA 0.988 62.336 61.300 0.079 0.000 1.374 24 I CB -0.994 37.116 38.000 0.184 0.000 1.057 24 I HN 0.124 nan 8.210 nan 0.000 0.413 25 N N 1.035 119.759 118.700 0.040 0.000 2.223 25 N HA -0.203 4.536 4.740 -0.001 0.000 0.185 25 N C 1.821 177.321 175.510 -0.016 0.000 1.016 25 N CA 1.001 54.061 53.050 0.016 0.000 0.863 25 N CB -0.226 38.265 38.487 0.007 0.000 0.983 25 N HN 0.274 nan 8.380 nan 0.000 0.429 26 K N 1.467 121.849 120.400 -0.031 0.000 2.057 26 K HA 0.063 4.382 4.320 -0.001 0.000 0.207 26 K C 1.935 178.481 176.600 -0.090 0.000 1.049 26 K CA 0.828 57.083 56.287 -0.053 0.000 0.931 26 K CB -0.367 32.098 32.500 -0.059 0.000 0.714 26 K HN 0.119 nan 8.250 nan 0.000 0.440 27 I N 0.613 121.098 120.570 -0.143 0.000 2.179 27 I HA -0.307 3.863 4.170 -0.001 0.000 0.242 27 I C 2.078 178.130 176.117 -0.108 0.000 1.088 27 I CA 1.450 62.635 61.300 -0.191 0.000 1.357 27 I CB -0.229 37.601 38.000 -0.284 0.000 1.051 27 I HN 0.167 nan 8.210 nan 0.000 0.409 28 K N 0.623 120.983 120.400 -0.067 0.000 2.097 28 K HA -0.191 4.128 4.320 -0.001 0.000 0.206 28 K C 1.969 178.557 176.600 -0.021 0.000 1.049 28 K CA 1.392 57.660 56.287 -0.031 0.000 0.933 28 K CB -0.143 32.357 32.500 0.000 0.000 0.717 28 K HN 0.397 nan 8.250 nan 0.000 0.442 29 E N 0.697 120.884 120.200 -0.021 0.000 2.072 29 E HA -0.143 4.207 4.350 -0.001 0.000 0.191 29 E C 2.040 178.644 176.600 0.006 0.000 0.985 29 E CA 0.921 57.316 56.400 -0.010 0.000 0.801 29 E CB -0.067 29.627 29.700 -0.009 0.000 0.750 29 E HN 0.292 nan 8.360 nan 0.000 0.452 30 I N 0.668 121.241 120.570 0.004 0.000 2.252 30 I HA -0.278 3.891 4.170 -0.001 0.000 0.245 30 I C 2.374 178.536 176.117 0.075 0.000 1.102 30 I CA 0.610 61.946 61.300 0.059 0.000 1.385 30 I CB -0.240 37.750 38.000 -0.017 0.000 1.064 30 I HN 0.229 nan 8.210 nan 0.000 0.414 31 C N 0.487 119.780 119.300 -0.012 0.000 2.422 31 C HA -0.153 4.307 4.460 -0.001 0.000 0.279 31 C C 2.752 177.743 174.990 0.000 0.000 1.305 31 C CA 0.896 59.898 59.018 -0.027 0.000 1.757 31 C CB -1.036 26.679 27.740 -0.041 0.000 1.962 31 C HN 0.539 nan 8.230 nan 0.000 0.499 32 E N 0.777 120.975 120.200 -0.002 0.000 2.051 32 E HA -0.297 4.052 4.350 -0.001 0.000 0.192 32 E C 2.229 178.804 176.600 -0.042 0.000 0.991 32 E CA 1.364 57.755 56.400 -0.016 0.000 0.799 32 E CB -0.341 29.349 29.700 -0.016 0.000 0.748 32 E HN 0.720 nan 8.360 nan 0.000 0.449 33 Q N -0.836 118.932 119.800 -0.054 0.000 2.170 33 Q HA -0.167 4.172 4.340 -0.001 0.000 0.203 33 Q C 0.681 176.454 176.000 -0.379 0.000 0.976 33 Q CA 1.398 57.077 55.803 -0.208 0.000 0.858 33 Q CB 0.044 28.642 28.738 -0.233 0.000 0.907 33 Q HN 0.409 nan 8.270 nan 0.000 0.433 34 Y N 0.223 120.467 120.300 -0.093 0.000 2.607 34 Y HA 0.256 4.806 4.550 -0.001 0.000 0.266 34 Y C -0.376 175.470 175.900 -0.089 0.000 1.178 34 Y CA -0.508 57.531 58.100 -0.103 0.000 1.226 34 Y CB 0.876 39.217 38.460 -0.198 0.000 1.144 34 Y HN -0.119 nan 8.280 nan 0.000 0.528 35 K N 0.742 121.154 120.400 0.020 0.000 3.419 35 K HA -0.191 4.128 4.320 -0.001 0.000 0.272 35 K C -0.815 175.799 176.600 0.024 0.000 0.973 35 K CA 0.678 56.975 56.287 0.017 0.000 0.749 35 K CB -2.041 30.472 32.500 0.021 0.000 1.403 35 K HN 0.496 nan 8.250 nan 0.000 0.456 36 I N 0.671 121.240 120.570 -0.002 0.000 2.493 36 I HA 0.113 4.282 4.170 -0.001 0.000 0.298 36 I C 0.829 176.949 176.117 0.004 0.000 0.998 36 I CA -0.938 60.357 61.300 -0.008 0.000 1.137 36 I CB 1.877 39.820 38.000 -0.095 0.000 1.310 36 I HN 0.198 nan 8.210 nan 0.000 0.445 37 S N 6.414 122.128 115.700 0.023 0.000 2.466 37 S HA 0.131 4.601 4.470 -0.001 0.000 0.286 37 S C -1.453 173.156 174.600 0.015 0.000 1.221 37 S CA -0.894 57.321 58.200 0.025 0.000 1.091 37 S CB 0.290 63.511 63.200 0.036 0.000 0.956 37 S HN 0.511 nan 8.310 nan 0.000 0.501 38 P HA -0.166 nan 4.420 nan 0.000 0.215 38 P C 0.898 178.196 177.300 -0.003 0.000 1.157 38 P CA 1.340 64.436 63.100 -0.006 0.000 0.863 38 P CB -0.094 31.607 31.700 0.002 0.000 0.787 39 N N 0.074 118.791 118.700 0.028 0.000 2.120 39 N HA -0.165 4.575 4.740 -0.001 0.000 0.188 39 N C 1.726 177.264 175.510 0.047 0.000 1.024 39 N CA 1.034 54.113 53.050 0.049 0.000 0.852 39 N CB -0.288 38.245 38.487 0.077 0.000 1.003 39 N HN 0.244 nan 8.380 nan 0.000 0.424 40 E N 0.666 120.897 120.200 0.051 0.000 2.152 40 E HA -0.146 4.204 4.350 -0.001 0.000 0.192 40 E C 1.654 178.279 176.600 0.042 0.000 0.983 40 E CA 0.655 57.093 56.400 0.063 0.000 0.818 40 E CB 0.066 29.803 29.700 0.062 0.000 0.758 40 E HN 0.250 nan 8.360 nan 0.000 0.467 41 E N 0.591 120.799 120.200 0.013 0.000 2.072 41 E HA -0.080 4.270 4.350 -0.001 0.000 0.191 41 E C 1.724 178.286 176.600 -0.062 0.000 0.985 41 E CA 0.823 57.223 56.400 -0.000 0.000 0.801 41 E CB -0.081 29.607 29.700 -0.019 0.000 0.750 41 E HN 0.258 nan 8.360 nan 0.000 0.452 42 I N 0.171 120.646 120.570 -0.158 0.000 2.179 42 I HA -0.273 3.896 4.170 -0.001 0.000 0.242 42 I C 2.330 178.115 176.117 -0.555 0.000 1.088 42 I CA 1.074 62.127 61.300 -0.411 0.000 1.357 42 I CB -0.412 37.331 38.000 -0.429 0.000 1.051 42 I HN 0.151 nan 8.210 nan 0.000 0.409 43 A N 0.479 123.174 122.820 -0.209 0.000 1.908 43 A HA -0.278 4.041 4.320 -0.001 0.000 0.218 43 A C 2.218 179.894 177.584 0.152 0.000 1.181 43 A CA 2.156 54.233 52.037 0.067 0.000 0.627 43 A CB -0.582 18.574 19.000 0.260 0.000 0.818 43 A HN 0.420 nan 8.150 nan 0.000 0.445 44 E N -0.964 119.306 120.200 0.116 0.000 2.110 44 E HA -0.155 4.194 4.350 -0.001 0.000 0.193 44 E C 1.581 178.262 176.600 0.135 0.000 0.988 44 E CA 1.180 57.671 56.400 0.152 0.000 0.804 44 E CB -0.466 29.295 29.700 0.101 0.000 0.745 44 E HN 0.544 nan 8.360 nan 0.000 0.458 45 F N -0.270 119.631 119.950 -0.081 0.000 2.146 45 F HA -0.066 4.461 4.527 -0.001 0.000 0.298 45 F C 1.760 177.583 175.800 0.037 0.000 1.096 45 F CA 1.390 59.342 58.000 -0.081 0.000 1.275 45 F CB -0.313 38.568 39.000 -0.199 0.000 1.008 45 F HN 0.074 nan 8.300 nan 0.000 0.480 46 F N -0.820 119.163 119.950 0.055 0.000 2.126 46 F HA -0.285 4.242 4.527 -0.001 0.000 0.299 46 F C 2.514 178.299 175.800 -0.026 0.000 1.096 46 F CA 1.436 59.408 58.000 -0.046 0.000 1.255 46 F CB -0.741 38.256 39.000 -0.005 0.000 0.997 46 F HN 0.075 nan 8.300 nan 0.000 0.479 47 H N -0.668 118.557 119.070 0.258 0.000 2.326 47 H HA -0.143 4.412 4.556 -0.001 0.000 0.301 47 H C 2.304 177.588 175.328 -0.073 0.000 1.081 47 H CA 1.128 57.195 56.048 0.032 0.000 1.334 47 H CB -0.021 29.676 29.762 -0.109 0.000 1.385 47 H HN 0.093 nan 8.280 nan 0.000 0.504 48 Q N 0.250 120.057 119.800 0.012 0.000 2.124 48 Q HA -0.104 4.235 4.340 -0.001 0.000 0.202 48 Q C 1.060 176.933 176.000 -0.213 0.000 0.977 48 Q CA 1.120 56.851 55.803 -0.120 0.000 0.850 48 Q CB 0.170 28.811 28.738 -0.163 0.000 0.901 48 Q HN 0.590 nan 8.270 nan 0.000 0.429 49 Q N 0.190 119.788 119.800 -0.336 0.000 2.201 49 Q HA 0.090 4.430 4.340 -0.001 0.000 0.236 49 Q C 1.467 177.355 176.000 -0.186 0.000 0.857 49 Q CA -0.113 55.480 55.803 -0.350 0.000 1.025 49 Q CB 0.398 28.718 28.738 -0.696 0.000 1.124 49 Q HN 0.457 nan 8.270 nan 0.000 0.473 50 R N 0.265 120.700 120.500 -0.108 0.000 2.139 50 R HA -0.125 4.214 4.340 -0.001 0.000 0.243 50 R C 1.229 177.490 176.300 -0.064 0.000 1.145 50 R CA 1.280 57.339 56.100 -0.068 0.000 0.976 50 R CB -0.238 30.043 30.300 -0.032 0.000 0.866 50 R HN 0.022 nan 8.270 nan 0.000 0.449 51 K N 0.246 120.607 120.400 -0.065 0.000 2.432 51 K HA 0.023 4.342 4.320 -0.001 0.000 0.196 51 K C 0.628 177.206 176.600 -0.036 0.000 1.038 51 K CA 1.274 57.532 56.287 -0.048 0.000 0.986 51 K CB 0.092 32.564 32.500 -0.047 0.000 0.782 51 K HN 0.446 nan 8.250 nan 0.000 0.485 52 N N -0.291 118.382 118.700 -0.046 0.000 2.197 52 N HA 0.140 4.879 4.740 -0.001 0.000 0.201 52 N C -0.418 175.106 175.510 0.022 0.000 1.148 52 N CA -0.174 52.867 53.050 -0.015 0.000 0.883 52 N CB 0.644 39.115 38.487 -0.027 0.000 1.012 52 N HN -0.080 nan 8.380 nan 0.000 0.507 53 L N 0.259 121.486 121.223 0.007 0.000 2.352 53 L HA 0.307 4.646 4.340 -0.001 0.000 0.269 53 L C -0.113 176.814 176.870 0.095 0.000 1.034 53 L CA -1.009 53.871 54.840 0.068 0.000 0.806 53 L CB 0.977 43.004 42.059 -0.054 0.000 1.244 53 L HN 0.019 nan 8.230 nan 0.000 0.447 54 D N 1.636 122.164 120.400 0.213 0.000 2.348 54 D HA 0.074 4.713 4.640 -0.001 0.000 0.259 54 D C 0.863 177.237 176.300 0.124 0.000 1.296 54 D CA 0.224 54.317 54.000 0.154 0.000 0.931 54 D CB 0.824 41.720 40.800 0.160 0.000 1.067 54 D HN 0.394 nan 8.370 nan 0.000 0.503 55 L N 3.021 124.265 121.223 0.034 0.000 2.275 55 L HA -0.089 4.251 4.340 -0.001 0.000 0.215 55 L C 2.110 178.979 176.870 -0.001 0.000 1.119 55 L CA 0.649 55.477 54.840 -0.020 0.000 0.790 55 L CB -0.120 41.915 42.059 -0.040 0.000 0.919 55 L HN 0.441 nan 8.230 nan 0.000 0.443 56 E N 0.566 120.781 120.200 0.024 0.000 2.072 56 E HA -0.184 4.165 4.350 -0.001 0.000 0.191 56 E C 2.348 178.970 176.600 0.037 0.000 0.985 56 E CA 1.187 57.603 56.400 0.027 0.000 0.801 56 E CB -0.089 29.625 29.700 0.024 0.000 0.750 56 E HN 0.499 nan 8.360 nan 0.000 0.452 57 A N 1.214 124.072 122.820 0.063 0.000 1.930 57 A HA -0.107 4.212 4.320 -0.001 0.000 0.217 57 A C 2.523 180.199 177.584 0.154 0.000 1.175 57 A CA 0.938 53.029 52.037 0.091 0.000 0.627 57 A CB -0.564 18.445 19.000 0.015 0.000 0.815 57 A HN 0.090 nan 8.150 nan 0.000 0.443 58 V N -0.093 119.855 119.914 0.057 0.000 2.295 58 V HA -0.181 3.938 4.120 -0.001 0.000 0.246 58 V C 2.827 178.786 176.094 -0.226 0.000 1.049 58 V CA 2.029 64.118 62.300 -0.351 0.000 1.024 58 V CB -1.387 30.041 31.823 -0.658 0.000 0.648 58 V HN 0.600 nan 8.190 nan 0.000 0.447 59 G N -0.754 107.998 108.800 -0.081 0.000 2.422 59 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.218 59 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.218 59 G C 1.302 176.191 174.900 -0.018 0.000 1.146 59 G CA 1.175 46.276 45.100 0.000 0.000 0.769 59 G HN 0.566 nan 8.290 nan 0.000 0.547 60 D N -1.260 119.149 120.400 0.015 0.000 2.117 60 D HA -0.131 4.509 4.640 -0.001 0.000 0.198 60 D C 1.959 178.262 176.300 0.005 0.000 0.982 60 D CA 0.637 54.645 54.000 0.014 0.000 0.828 60 D CB -0.179 40.644 40.800 0.039 0.000 0.967 60 D HN 0.347 nan 8.370 nan 0.000 0.464 61 Y N 0.688 120.960 120.300 -0.047 0.000 2.145 61 Y HA -0.118 4.432 4.550 -0.001 0.000 0.286 61 Y C 1.915 177.798 175.900 -0.029 0.000 1.145 61 Y CA 1.462 59.532 58.100 -0.050 0.000 1.148 61 Y CB -0.244 38.281 38.460 0.107 0.000 0.981 61 Y HN -0.014 nan 8.280 nan 0.000 0.507 62 L N -0.185 121.122 121.223 0.141 0.000 2.131 62 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 62 L C 2.279 179.129 176.870 -0.033 0.000 1.092 62 L CA 1.687 56.572 54.840 0.076 0.000 0.759 62 L CB -0.641 41.419 42.059 0.002 0.000 0.903 62 L HN 0.379 nan 8.230 nan 0.000 0.435 63 S N -2.704 112.950 115.700 -0.077 0.000 2.577 63 S HA 0.138 4.608 4.470 -0.001 0.000 0.219 63 S C 0.797 175.345 174.600 -0.086 0.000 0.962 63 S CA -0.589 57.566 58.200 -0.074 0.000 0.921 63 S CB 0.066 63.214 63.200 -0.086 0.000 0.789 63 S HN 0.143 nan 8.310 nan 0.000 0.497 64 S N 3.940 119.547 115.700 -0.154 0.000 2.603 64 S HA 0.299 4.768 4.470 -0.001 0.000 0.268 64 S C -1.345 173.172 174.600 -0.137 0.000 1.317 64 S CA -1.047 57.050 58.200 -0.172 0.000 1.012 64 S CB 1.067 64.089 63.200 -0.297 0.000 0.926 64 S HN 0.334 nan 8.310 nan 0.000 0.539 65 P HA 0.047 nan 4.420 nan 0.000 0.231 65 P C -0.226 177.033 177.300 -0.068 0.000 1.168 65 P CA 0.482 63.544 63.100 -0.062 0.000 0.779 65 P CB 0.124 31.804 31.700 -0.033 0.000 0.844 66 E N 0.223 120.359 120.200 -0.107 0.000 2.437 66 E HA 0.162 4.511 4.350 -0.001 0.000 0.263 66 E C 1.620 178.176 176.600 -0.072 0.000 1.030 66 E CA 0.329 56.675 56.400 -0.089 0.000 0.934 66 E CB -0.002 29.625 29.700 -0.123 0.000 0.943 66 E HN 0.015 nan 8.360 nan 0.000 0.444 67 A N 3.201 126.003 122.820 -0.031 0.000 1.892 67 A HA -0.341 3.979 4.320 -0.001 0.000 0.218 67 A C 2.036 179.619 177.584 -0.001 0.000 1.188 67 A CA 2.202 54.234 52.037 -0.007 0.000 0.631 67 A CB -0.582 18.424 19.000 0.009 0.000 0.822 67 A HN 0.824 nan 8.150 nan 0.000 0.447 68 E N -0.097 120.102 120.200 -0.002 0.000 2.038 68 E HA -0.283 4.067 4.350 -0.001 0.000 0.195 68 E C 1.814 178.426 176.600 0.020 0.000 1.000 68 E CA 1.710 58.130 56.400 0.034 0.000 0.803 68 E CB -0.252 29.489 29.700 0.067 0.000 0.750 68 E HN 0.675 nan 8.360 nan 0.000 0.448 69 N N 0.601 119.220 118.700 -0.135 0.000 2.104 69 N HA -0.190 4.550 4.740 -0.001 0.000 0.190 69 N C 1.834 177.308 175.510 -0.060 0.000 1.024 69 N CA 1.613 54.494 53.050 -0.282 0.000 0.853 69 N CB -0.206 37.937 38.487 -0.574 0.000 1.008 69 N HN 0.290 nan 8.380 nan 0.000 0.424 70 Q N 0.277 120.057 119.800 -0.032 0.000 2.167 70 Q HA -0.104 4.236 4.340 -0.001 0.000 0.202 70 Q C 1.779 177.830 176.000 0.085 0.000 0.970 70 Q CA 0.995 56.817 55.803 0.032 0.000 0.855 70 Q CB -0.136 28.614 28.738 0.020 0.000 0.911 70 Q HN 0.599 nan 8.270 nan 0.000 0.438 71 Q N -0.117 119.732 119.800 0.082 0.000 2.123 71 Q HA -0.085 4.254 4.340 -0.001 0.000 0.199 71 Q C 2.227 178.316 176.000 0.150 0.000 0.966 71 Q CA 1.039 56.905 55.803 0.106 0.000 0.845 71 Q CB 0.135 28.924 28.738 0.086 0.000 0.907 71 Q HN 0.191 nan 8.270 nan 0.000 0.439 72 V N 1.150 121.171 119.914 0.178 0.000 2.358 72 V HA -0.232 3.887 4.120 -0.001 0.000 0.246 72 V C 2.151 178.427 176.094 0.303 0.000 1.047 72 V CA 1.300 63.743 62.300 0.239 0.000 1.035 72 V CB -0.452 31.579 31.823 0.347 0.000 0.658 72 V HN 0.306 nan 8.190 nan 0.000 0.452 73 L N 0.567 121.956 121.223 0.276 0.000 2.046 73 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 73 L C 2.389 179.491 176.870 0.387 0.000 1.077 73 L CA 2.179 57.220 54.840 0.335 0.000 0.747 73 L CB -0.828 41.377 42.059 0.243 0.000 0.896 73 L HN 0.260 nan 8.230 nan 0.000 0.432 74 K N -0.700 119.866 120.400 0.277 0.000 2.063 74 K HA -0.176 4.144 4.320 -0.001 0.000 0.208 74 K C 1.980 178.740 176.600 0.267 0.000 1.048 74 K CA 1.417 57.854 56.287 0.250 0.000 0.928 74 K CB -0.240 32.363 32.500 0.172 0.000 0.713 74 K HN 0.470 nan 8.250 nan 0.000 0.442 75 A N 0.627 123.600 122.820 0.254 0.000 1.898 75 A HA -0.148 4.172 4.320 -0.001 0.000 0.216 75 A C 1.997 179.767 177.584 0.311 0.000 1.181 75 A CA 1.255 53.431 52.037 0.231 0.000 0.620 75 A CB -0.817 18.296 19.000 0.188 0.000 0.819 75 A HN 0.507 nan 8.150 nan 0.000 0.442 76 F N 1.386 121.482 119.950 0.243 0.000 2.095 76 F HA -0.201 4.326 4.527 -0.001 0.000 0.298 76 F C 2.462 178.520 175.800 0.430 0.000 1.104 76 F CA 2.422 60.604 58.000 0.304 0.000 1.232 76 F CB -0.436 38.713 39.000 0.249 0.000 0.987 76 F HN 0.213 nan 8.300 nan 0.000 0.475 77 T N -0.614 114.299 114.554 0.599 0.000 2.904 77 T HA -0.150 4.199 4.350 -0.001 0.000 0.267 77 T C 2.191 177.093 174.700 0.337 0.000 1.059 77 T CA 1.385 63.828 62.100 0.572 0.000 1.137 77 T CB -0.553 68.731 68.868 0.693 0.000 0.879 77 T HN 0.464 nan 8.240 nan 0.000 0.467 78 S N 1.838 117.689 115.700 0.253 0.000 2.447 78 S HA -0.116 4.354 4.470 -0.001 0.000 0.233 78 S C 1.846 176.470 174.600 0.040 0.000 1.006 78 S CA 0.698 58.985 58.200 0.145 0.000 0.957 78 S CB -0.469 62.807 63.200 0.127 0.000 0.773 78 S HN 0.534 nan 8.310 nan 0.000 0.507 79 Q N 0.231 120.040 119.800 0.014 0.000 2.482 79 Q HA 0.280 4.620 4.340 -0.001 0.000 0.209 79 Q C 0.123 175.937 176.000 -0.310 0.000 0.961 79 Q CA 0.280 56.009 55.803 -0.123 0.000 0.945 79 Q CB -0.153 28.529 28.738 -0.094 0.000 1.012 79 Q HN 0.634 nan 8.270 nan 0.000 0.515 80 M N 0.802 120.220 119.600 -0.304 0.000 2.314 80 M HA 0.179 4.659 4.480 -0.001 0.000 0.342 80 M C -0.245 175.713 176.300 -0.570 0.000 1.171 80 M CA -0.594 54.402 55.300 -0.506 0.000 1.098 80 M CB 0.927 33.201 32.600 -0.543 0.000 1.559 80 M HN -0.158 nan 8.290 nan 0.000 0.459 81 N N 1.580 119.958 118.700 -0.537 0.000 2.485 81 N HA 0.283 5.023 4.740 -0.001 0.000 0.243 81 N C -0.802 174.496 175.510 -0.352 0.000 0.987 81 N CA -0.154 52.681 53.050 -0.359 0.000 0.940 81 N CB 0.350 38.717 38.487 -0.199 0.000 1.122 81 N HN 0.440 nan 8.380 nan 0.000 0.509 82 F N 0.495 120.484 119.950 0.065 0.000 2.746 82 F HA 0.261 4.788 4.527 -0.001 0.000 0.297 82 F C 1.352 177.203 175.800 0.086 0.000 1.113 82 F CA -0.410 57.663 58.000 0.121 0.000 1.367 82 F CB -0.351 38.759 39.000 0.184 0.000 1.111 82 F HN 0.461 nan 8.300 nan 0.000 0.590 83 N N 0.963 119.755 118.700 0.154 0.000 2.440 83 N HA 0.152 4.892 4.740 -0.001 0.000 0.265 83 N C 1.147 176.712 175.510 0.092 0.000 1.239 83 N CA 1.586 54.691 53.050 0.091 0.000 0.909 83 N CB 0.758 39.261 38.487 0.027 0.000 1.066 83 N HN 0.509 nan 8.380 nan 0.000 0.474 84 G N 2.863 111.728 108.800 0.108 0.000 2.307 84 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.210 84 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.210 84 G C -0.112 174.872 174.900 0.139 0.000 1.005 84 G CA -0.343 44.817 45.100 0.100 0.000 0.634 84 G HN 0.611 nan 8.290 nan 0.000 0.496 85 Q N 1.277 121.196 119.800 0.199 0.000 2.227 85 Q HA 0.594 4.933 4.340 -0.001 0.000 0.245 85 Q C 0.777 176.948 176.000 0.285 0.000 0.926 85 Q CA 0.088 56.030 55.803 0.231 0.000 0.895 85 Q CB 1.623 30.530 28.738 0.282 0.000 1.230 85 Q HN 0.597 nan 8.270 nan 0.000 0.450 86 S N 0.423 116.274 115.700 0.252 0.000 2.617 86 S HA 0.065 4.534 4.470 -0.001 0.000 0.259 86 S C 0.664 175.472 174.600 0.347 0.000 1.301 86 S CA -0.531 57.850 58.200 0.302 0.000 0.984 86 S CB 0.306 63.639 63.200 0.222 0.000 0.954 86 S HN 0.676 nan 8.310 nan 0.000 0.572 87 F N 1.136 121.227 119.950 0.234 0.000 2.102 87 F HA -0.075 4.452 4.527 -0.000 0.000 0.298 87 F C 2.094 177.898 175.800 0.007 0.000 1.105 87 F CA 1.855 59.851 58.000 -0.007 0.000 1.239 87 F CB -0.727 38.256 39.000 -0.029 0.000 0.991 87 F HN 0.375 nan 8.300 nan 0.000 0.474 88 V N 0.202 120.171 119.914 0.091 0.000 2.343 88 V HA -0.259 3.860 4.120 -0.001 0.000 0.247 88 V C 2.337 178.455 176.094 0.041 0.000 1.051 88 V CA 2.120 64.433 62.300 0.022 0.000 1.036 88 V CB -0.719 31.133 31.823 0.047 0.000 0.654 88 V HN 0.303 nan 8.190 nan 0.000 0.451 89 E N 1.036 121.285 120.200 0.081 0.000 2.106 89 E HA -0.096 4.253 4.350 -0.001 0.000 0.192 89 E C 2.213 178.888 176.600 0.125 0.000 0.984 89 E CA 1.487 57.956 56.400 0.115 0.000 0.806 89 E CB -0.804 28.975 29.700 0.132 0.000 0.750 89 E HN 0.464 nan 8.360 nan 0.000 0.458 90 G N 0.692 109.570 108.800 0.131 0.000 2.418 90 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.217 90 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.217 90 G C 1.492 176.347 174.900 -0.075 0.000 1.158 90 G CA 0.907 46.157 45.100 0.249 0.000 0.771 90 G HN 0.362 nan 8.290 nan 0.000 0.545 91 L N 0.748 121.619 121.223 -0.587 0.000 2.083 91 L HA 0.091 4.430 4.340 -0.001 0.000 0.209 91 L C 2.681 179.224 176.870 -0.544 0.000 1.083 91 L CA 2.008 56.145 54.840 -1.171 0.000 0.752 91 L CB -0.620 40.723 42.059 -1.193 0.000 0.899 91 L HN 0.255 nan 8.230 nan 0.000 0.433 92 R N -1.238 119.173 120.500 -0.149 0.000 2.073 92 R HA -0.163 4.176 4.340 -0.001 0.000 0.234 92 R C 2.003 178.314 176.300 0.020 0.000 1.134 92 R CA 2.078 58.197 56.100 0.031 0.000 0.952 92 R CB -0.473 29.987 30.300 0.267 0.000 0.850 92 R HN 0.397 nan 8.270 nan 0.000 0.433 93 T N 0.770 115.385 114.554 0.101 0.000 2.746 93 T HA -0.168 4.181 4.350 -0.001 0.000 0.267 93 T C 1.338 176.151 174.700 0.189 0.000 1.039 93 T CA 1.581 63.773 62.100 0.153 0.000 1.142 93 T CB -0.380 68.632 68.868 0.241 0.000 0.866 93 T HN 0.306 nan 8.240 nan 0.000 0.444 94 F N 1.639 121.663 119.950 0.125 0.000 2.075 94 F HA -0.047 4.480 4.527 -0.000 0.000 0.297 94 F C 1.950 177.864 175.800 0.189 0.000 1.113 94 F CA 1.277 59.412 58.000 0.226 0.000 1.218 94 F CB -0.390 38.696 39.000 0.143 0.000 0.984 94 F HN 0.025 nan 8.300 nan 0.000 0.472 95 L N 0.856 122.115 121.223 0.061 0.000 2.083 95 L HA -0.240 4.099 4.340 -0.001 0.000 0.209 95 L C 2.434 179.282 176.870 -0.036 0.000 1.083 95 L CA 1.896 56.715 54.840 -0.035 0.000 0.752 95 L CB -0.891 41.020 42.059 -0.246 0.000 0.899 95 L HN 0.253 nan 8.230 nan 0.000 0.433 96 K N -0.936 119.431 120.400 -0.054 0.000 2.486 96 K HA -0.028 4.292 4.320 -0.001 0.000 0.194 96 K C 1.499 178.040 176.600 -0.097 0.000 1.033 96 K CA 1.056 57.307 56.287 -0.060 0.000 1.004 96 K CB -0.271 32.212 32.500 -0.029 0.000 0.798 96 K HN 0.078 nan 8.250 nan 0.000 0.495 97 T N 0.716 115.163 114.554 -0.177 0.000 2.951 97 T HA 0.041 4.390 4.350 -0.001 0.000 0.268 97 T C 0.029 174.448 174.700 -0.468 0.000 1.073 97 T CA 0.780 62.665 62.100 -0.360 0.000 1.134 97 T CB -0.174 68.349 68.868 -0.575 0.000 0.884 97 T HN 0.115 nan 8.240 nan 0.000 0.479 98 F N 0.694 120.540 119.950 -0.173 0.000 2.497 98 F HA 0.482 5.009 4.527 -0.001 0.000 0.331 98 F C 0.590 176.288 175.800 -0.170 0.000 1.060 98 F CA -1.386 56.508 58.000 -0.176 0.000 0.989 98 F CB 1.009 39.877 39.000 -0.220 0.000 1.245 98 F HN -0.488 nan 8.300 nan 0.000 0.486 99 K N 2.491 122.940 120.400 0.083 0.000 2.300 99 K HA 0.379 4.698 4.320 -0.001 0.000 0.264 99 K C -0.936 175.675 176.600 0.018 0.000 1.083 99 K CA -0.300 55.989 56.287 0.003 0.000 0.958 99 K CB 0.449 32.952 32.500 0.004 0.000 1.318 99 K HN 0.470 nan 8.250 nan 0.000 0.448 100 L N 4.940 126.115 121.223 -0.079 0.000 2.490 100 L HA 0.077 4.416 4.340 -0.001 0.000 0.274 100 L C -2.040 174.902 176.870 0.120 0.000 1.201 100 L CA -1.670 53.118 54.840 -0.086 0.000 0.869 100 L CB -0.074 41.746 42.059 -0.397 0.000 1.123 100 L HN 0.254 nan 8.230 nan 0.000 0.484 101 P HA 0.014 nan 4.420 nan 0.000 0.269 101 P C 0.422 177.892 177.300 0.284 0.000 1.215 101 P CA -0.024 63.159 63.100 0.139 0.000 0.780 101 P CB 0.636 32.368 31.700 0.053 0.000 0.898 102 G N 0.987 109.885 108.800 0.164 0.000 3.523 102 G HA2 0.068 4.028 3.960 -0.001 0.000 0.270 102 G HA3 0.068 4.028 3.960 -0.001 0.000 0.270 102 G C -0.123 174.676 174.900 -0.169 0.000 1.134 102 G CA -0.037 45.116 45.100 0.088 0.000 0.825 102 G HN 0.446 nan 8.290 nan 0.000 0.534 103 E N -0.094 120.061 120.200 -0.075 0.000 2.171 103 E HA 0.521 4.870 4.350 -0.001 0.000 0.271 103 E C 1.009 177.540 176.600 -0.114 0.000 0.916 103 E CA -0.466 55.885 56.400 -0.083 0.000 0.774 103 E CB 1.986 31.674 29.700 -0.021 0.000 1.128 103 E HN 0.014 nan 8.360 nan 0.000 0.403 104 A N 3.153 125.831 122.820 -0.236 0.000 1.873 104 A HA -0.307 4.012 4.320 -0.001 0.000 0.218 104 A C 1.872 179.246 177.584 -0.351 0.000 1.193 104 A CA 1.740 53.506 52.037 -0.451 0.000 0.629 104 A CB -0.399 17.922 19.000 -1.132 0.000 0.826 104 A HN 0.722 nan 8.150 nan 0.000 0.447 105 Q N -0.736 118.856 119.800 -0.347 0.000 2.167 105 Q HA -0.150 4.189 4.340 -0.001 0.000 0.202 105 Q C 2.086 178.054 176.000 -0.055 0.000 0.970 105 Q CA 1.520 57.229 55.803 -0.156 0.000 0.855 105 Q CB -0.152 28.528 28.738 -0.097 0.000 0.911 105 Q HN 0.675 nan 8.270 nan 0.000 0.438 106 K N 0.472 120.843 120.400 -0.049 0.000 2.062 106 K HA -0.063 4.256 4.320 -0.001 0.000 0.205 106 K C 2.022 178.638 176.600 0.026 0.000 1.051 106 K CA 0.897 57.175 56.287 -0.015 0.000 0.941 106 K CB -0.018 32.470 32.500 -0.020 0.000 0.719 106 K HN 0.150 nan 8.250 nan 0.000 0.440 107 I N 1.445 122.055 120.570 0.067 0.000 2.208 107 I HA -0.297 3.872 4.170 -0.001 0.000 0.245 107 I C 2.234 178.496 176.117 0.243 0.000 1.097 107 I CA 1.233 62.640 61.300 0.179 0.000 1.363 107 I CB -0.284 37.899 38.000 0.305 0.000 1.051 107 I HN 0.189 nan 8.210 nan 0.000 0.413 108 D N 1.048 121.568 120.400 0.200 0.000 2.104 108 D HA -0.183 4.456 4.640 -0.001 0.000 0.194 108 D C 2.347 178.819 176.300 0.287 0.000 0.994 108 D CA 1.493 55.698 54.000 0.341 0.000 0.830 108 D CB -0.012 40.904 40.800 0.194 0.000 0.959 108 D HN 0.179 nan 8.370 nan 0.000 0.452 109 R N -0.255 120.337 120.500 0.154 0.000 2.096 109 R HA -0.068 4.271 4.340 -0.001 0.000 0.235 109 R C 2.606 179.006 176.300 0.167 0.000 1.127 109 R CA 0.691 56.862 56.100 0.120 0.000 0.968 109 R CB -0.350 29.985 30.300 0.059 0.000 0.861 109 R HN 0.312 nan 8.270 nan 0.000 0.440 110 L N 0.216 121.538 121.223 0.165 0.000 2.027 110 L HA -0.156 4.184 4.340 -0.001 0.000 0.206 110 L C 2.443 179.543 176.870 0.382 0.000 1.074 110 L CA 1.020 56.006 54.840 0.244 0.000 0.745 110 L CB -0.494 41.559 42.059 -0.011 0.000 0.898 110 L HN 0.014 nan 8.230 nan 0.000 0.433 111 V N -0.331 119.792 119.914 0.348 0.000 2.407 111 V HA -0.307 3.813 4.120 -0.001 0.000 0.248 111 V C 2.446 178.735 176.094 0.326 0.000 1.055 111 V CA 1.685 64.177 62.300 0.320 0.000 1.049 111 V CB -0.581 31.475 31.823 0.389 0.000 0.662 111 V HN 0.515 nan 8.190 nan 0.000 0.455 112 Q N -0.642 119.345 119.800 0.312 0.000 2.167 112 Q HA -0.173 4.166 4.340 -0.001 0.000 0.202 112 Q C 2.534 178.608 176.000 0.123 0.000 0.970 112 Q CA 1.696 57.599 55.803 0.166 0.000 0.855 112 Q CB -0.279 28.456 28.738 -0.006 0.000 0.911 112 Q HN 0.613 nan 8.270 nan 0.000 0.438 113 S N 0.250 116.044 115.700 0.157 0.000 2.356 113 S HA -0.165 4.304 4.470 -0.001 0.000 0.223 113 S C 1.637 176.266 174.600 0.048 0.000 1.032 113 S CA 0.946 59.248 58.200 0.171 0.000 1.005 113 S CB -0.274 63.126 63.200 0.334 0.000 0.867 113 S HN 0.466 nan 8.310 nan 0.000 0.449 114 F N 2.930 122.663 119.950 -0.362 0.000 2.102 114 F HA -0.114 4.413 4.527 -0.001 0.000 0.298 114 F C 2.580 178.227 175.800 -0.255 0.000 1.105 114 F CA 2.143 59.731 58.000 -0.686 0.000 1.239 114 F CB -1.004 37.160 39.000 -1.393 0.000 0.991 114 F HN 0.384 nan 8.300 nan 0.000 0.474 115 S N 0.015 115.606 115.700 -0.181 0.000 2.370 115 S HA -0.131 4.338 4.470 -0.001 0.000 0.226 115 S C 2.386 176.971 174.600 -0.023 0.000 1.033 115 S CA 1.160 59.318 58.200 -0.070 0.000 1.011 115 S CB -1.792 61.544 63.200 0.227 0.000 0.852 115 S HN 0.511 nan 8.310 nan 0.000 0.457 116 G N 1.378 110.186 108.800 0.013 0.000 2.402 116 G HA2 0.131 4.090 3.960 -0.001 0.000 0.216 116 G HA3 0.131 4.090 3.960 -0.001 0.000 0.216 116 G C 1.680 176.630 174.900 0.083 0.000 1.162 116 G CA 0.794 45.950 45.100 0.093 0.000 0.777 116 G HN 0.797 nan 8.290 nan 0.000 0.539 117 A N -0.118 122.697 122.820 -0.010 0.000 1.898 117 A HA 0.028 4.348 4.320 -0.001 0.000 0.216 117 A C 2.181 179.717 177.584 -0.079 0.000 1.181 117 A CA 1.602 53.652 52.037 0.022 0.000 0.620 117 A CB -0.668 18.429 19.000 0.162 0.000 0.819 117 A HN 0.447 nan 8.150 nan 0.000 0.442 118 Y N -0.504 119.504 120.300 -0.486 0.000 2.128 118 Y HA -0.262 4.287 4.550 -0.001 0.000 0.284 118 Y C 1.997 177.834 175.900 -0.104 0.000 1.154 118 Y CA 2.138 59.944 58.100 -0.490 0.000 1.149 118 Y CB -0.643 37.303 38.460 -0.857 0.000 0.976 118 Y HN 0.348 nan 8.280 nan 0.000 0.505 119 F N 1.149 120.997 119.950 -0.170 0.000 2.102 119 F HA -0.224 4.302 4.527 -0.001 0.000 0.298 119 F C 2.556 178.260 175.800 -0.160 0.000 1.105 119 F CA 2.247 60.163 58.000 -0.141 0.000 1.239 119 F CB -0.906 38.086 39.000 -0.013 0.000 0.991 119 F HN 0.160 nan 8.300 nan 0.000 0.474 120 Q N 0.664 120.304 119.800 -0.267 0.000 2.096 120 Q HA -0.240 4.100 4.340 -0.001 0.000 0.204 120 Q C 2.030 177.852 176.000 -0.297 0.000 0.982 120 Q CA 2.126 57.738 55.803 -0.317 0.000 0.850 120 Q CB -0.399 28.285 28.738 -0.091 0.000 0.901 120 Q HN 0.640 nan 8.270 nan 0.000 0.422 121 Q N -0.584 119.078 119.800 -0.230 0.000 2.424 121 Q HA 0.081 4.421 4.340 -0.001 0.000 0.204 121 Q C 0.029 175.868 176.000 -0.270 0.000 0.933 121 Q CA 0.219 55.914 55.803 -0.180 0.000 0.929 121 Q CB 0.578 29.293 28.738 -0.038 0.000 1.037 121 Q HN 0.267 nan 8.270 nan 0.000 0.511 122 N N 0.384 118.821 118.700 -0.438 0.000 2.646 122 N HA 0.105 4.844 4.740 -0.001 0.000 0.296 122 N C -2.341 172.947 175.510 -0.370 0.000 1.886 122 N CA -0.677 52.108 53.050 -0.441 0.000 0.855 122 N CB 1.158 39.198 38.487 -0.745 0.000 1.336 122 N HN 0.097 nan 8.380 nan 0.000 0.496 123 P HA -0.121 nan 4.420 nan 0.000 0.231 123 P C 0.308 177.545 177.300 -0.105 0.000 1.158 123 P CA 1.087 63.933 63.100 -0.424 0.000 0.763 123 P CB 0.213 31.584 31.700 -0.548 0.000 0.805 124 D N -0.875 119.461 120.400 -0.107 0.000 2.277 124 D HA -0.075 4.564 4.640 -0.001 0.000 0.208 124 D C 1.764 178.040 176.300 -0.039 0.000 0.962 124 D CA 0.344 54.311 54.000 -0.055 0.000 0.865 124 D CB -1.024 39.741 40.800 -0.059 0.000 0.939 124 D HN 0.045 nan 8.370 nan 0.000 0.510 125 V N 0.657 120.550 119.914 -0.034 0.000 2.278 125 V HA -0.013 4.106 4.120 -0.001 0.000 0.238 125 V C 1.401 177.455 176.094 -0.067 0.000 1.039 125 V CA 1.067 63.318 62.300 -0.082 0.000 1.017 125 V CB -0.429 31.405 31.823 0.018 0.000 0.657 125 V HN 0.320 nan 8.190 nan 0.000 0.462 126 V N -2.109 117.865 119.914 0.100 0.000 2.973 126 V HA 0.511 4.630 4.120 -0.001 0.000 0.314 126 V C 1.376 177.539 176.094 0.115 0.000 1.066 126 V CA 0.355 62.726 62.300 0.119 0.000 1.021 126 V CB 1.239 33.175 31.823 0.187 0.000 1.076 126 V HN 0.211 nan 8.190 nan 0.000 0.462 127 S N 2.011 117.700 115.700 -0.019 0.000 2.355 127 S HA -0.029 4.440 4.470 -0.001 0.000 0.222 127 S C 0.716 175.214 174.600 -0.170 0.000 1.031 127 S CA 1.383 59.551 58.200 -0.054 0.000 0.993 127 S CB -0.748 62.374 63.200 -0.130 0.000 0.859 127 S HN 1.105 nan 8.310 nan 0.000 0.453 128 N N -2.563 115.864 118.700 -0.456 0.000 3.039 128 N HA 0.566 5.305 4.740 -0.001 0.000 0.257 128 N C 0.609 175.507 175.510 -1.020 0.000 1.497 128 N CA -0.279 52.139 53.050 -1.054 0.000 0.861 128 N CB 0.788 38.973 38.487 -0.503 0.000 1.479 128 N HN 0.009 nan 8.380 nan 0.000 0.547 129 A N 0.093 122.325 122.820 -0.980 0.000 1.933 129 A HA -0.184 4.136 4.320 -0.001 0.000 0.218 129 A C 1.436 178.958 177.584 -0.104 0.000 1.175 129 A CA 1.791 53.612 52.037 -0.359 0.000 0.628 129 A CB -0.820 18.100 19.000 -0.134 0.000 0.814 129 A HN 0.752 nan 8.150 nan 0.000 0.444 130 D N 0.117 120.456 120.400 -0.103 0.000 2.178 130 D HA -0.066 4.573 4.640 -0.001 0.000 0.201 130 D C 2.178 178.534 176.300 0.093 0.000 0.980 130 D CA 1.395 55.422 54.000 0.045 0.000 0.842 130 D CB -0.277 40.533 40.800 0.017 0.000 0.948 130 D HN 0.469 nan 8.370 nan 0.000 0.472 131 A N 1.196 124.019 122.820 0.005 0.000 1.930 131 A HA 0.031 4.351 4.320 -0.001 0.000 0.217 131 A C 2.339 179.998 177.584 0.125 0.000 1.175 131 A CA 1.755 53.853 52.037 0.101 0.000 0.627 131 A CB -0.462 18.566 19.000 0.047 0.000 0.815 131 A HN 0.228 nan 8.150 nan 0.000 0.443 132 A N -1.425 121.448 122.820 0.089 0.000 1.930 132 A HA -0.072 4.247 4.320 -0.001 0.000 0.217 132 A C 2.116 179.794 177.584 0.157 0.000 1.175 132 A CA 1.610 53.729 52.037 0.136 0.000 0.627 132 A CB -0.753 18.406 19.000 0.264 0.000 0.815 132 A HN 0.716 nan 8.150 nan 0.000 0.443 133 Y N 0.185 120.506 120.300 0.035 0.000 2.145 133 Y HA -0.144 4.405 4.550 -0.001 0.000 0.286 133 Y C 1.973 177.797 175.900 -0.127 0.000 1.145 133 Y CA 1.679 59.810 58.100 0.051 0.000 1.148 133 Y CB -0.489 38.038 38.460 0.111 0.000 0.981 133 Y HN 0.239 nan 8.280 nan 0.000 0.507 134 L N -0.061 120.973 121.223 -0.314 0.000 2.012 134 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 134 L C 2.226 178.515 176.870 -0.967 0.000 1.073 134 L CA 1.808 56.127 54.840 -0.868 0.000 0.748 134 L CB -1.257 40.604 42.059 -0.330 0.000 0.891 134 L HN 0.375 nan 8.230 nan 0.000 0.431 135 L N -0.250 120.638 121.223 -0.559 0.000 2.046 135 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 135 L C 2.540 179.216 176.870 -0.323 0.000 1.077 135 L CA 2.020 56.497 54.840 -0.605 0.000 0.747 135 L CB -1.048 40.484 42.059 -0.877 0.000 0.896 135 L HN 0.356 nan 8.230 nan 0.000 0.432 136 A N -0.238 122.534 122.820 -0.080 0.000 1.858 136 A HA -0.248 4.072 4.320 -0.001 0.000 0.216 136 A C 2.126 179.519 177.584 -0.319 0.000 1.190 136 A CA 2.005 54.049 52.037 0.012 0.000 0.617 136 A CB -1.201 17.867 19.000 0.114 0.000 0.827 136 A HN 0.602 nan 8.150 nan 0.000 0.443 137 F N -0.410 119.100 119.950 -0.734 0.000 2.325 137 F HA -0.008 4.519 4.527 -0.001 0.000 0.299 137 F C 1.968 177.315 175.800 -0.755 0.000 1.090 137 F CA 1.229 58.516 58.000 -1.187 0.000 1.392 137 F CB -0.669 36.834 39.000 -2.495 0.000 1.053 137 F HN 0.120 nan 8.300 nan 0.000 0.521 138 Q N 0.919 120.253 119.800 -0.777 0.000 2.119 138 Q HA -0.096 4.243 4.340 -0.001 0.000 0.201 138 Q C 2.187 178.025 176.000 -0.269 0.000 0.972 138 Q CA 2.112 57.625 55.803 -0.483 0.000 0.847 138 Q CB -0.965 27.439 28.738 -0.556 0.000 0.903 138 Q HN 0.500 nan 8.270 nan 0.000 0.433 139 T N 1.556 115.988 114.554 -0.205 0.000 2.821 139 T HA -0.035 4.315 4.350 -0.001 0.000 0.267 139 T C 2.024 176.775 174.700 0.085 0.000 1.046 139 T CA 0.711 62.784 62.100 -0.046 0.000 1.139 139 T CB -0.120 68.812 68.868 0.107 0.000 0.871 139 T HN 0.180 nan 8.240 nan 0.000 0.454 140 I N 0.725 121.338 120.570 0.073 0.000 2.226 140 I HA -0.166 4.003 4.170 -0.001 0.000 0.245 140 I C 2.536 178.738 176.117 0.143 0.000 1.100 140 I CA 1.301 62.683 61.300 0.137 0.000 1.374 140 I CB -0.322 37.560 38.000 -0.197 0.000 1.057 140 I HN 0.249 nan 8.210 nan 0.000 0.413 141 M N -0.353 119.259 119.600 0.021 0.000 2.132 141 M HA -0.211 4.268 4.480 -0.001 0.000 0.263 141 M C 2.373 178.737 176.300 0.107 0.000 1.065 141 M CA 1.598 56.927 55.300 0.048 0.000 1.122 141 M CB -0.370 31.950 32.600 -0.467 0.000 1.365 141 M HN 0.243 nan 8.290 nan 0.000 0.411 142 L N 1.022 122.233 121.223 -0.020 0.000 2.083 142 L HA -0.200 4.140 4.340 -0.001 0.000 0.209 142 L C 1.902 178.744 176.870 -0.046 0.000 1.083 142 L CA 1.922 56.728 54.840 -0.058 0.000 0.752 142 L CB -0.912 41.062 42.059 -0.142 0.000 0.899 142 L HN 0.308 nan 8.230 nan 0.000 0.433 143 N N -1.579 117.149 118.700 0.046 0.000 2.069 143 N HA -0.200 4.539 4.740 -0.001 0.000 0.191 143 N C 1.676 177.308 175.510 0.204 0.000 1.031 143 N CA 2.157 55.286 53.050 0.132 0.000 0.852 143 N CB -0.218 38.428 38.487 0.264 0.000 1.018 143 N HN 0.374 nan 8.380 nan 0.000 0.423 144 T N -0.568 114.197 114.554 0.351 0.000 2.777 144 T HA -0.121 4.228 4.350 -0.001 0.000 0.266 144 T C 1.257 175.937 174.700 -0.034 0.000 1.040 144 T CA 1.484 63.715 62.100 0.218 0.000 1.141 144 T CB -0.576 68.690 68.868 0.664 0.000 0.868 144 T HN 0.392 nan 8.240 nan 0.000 0.444 145 D N 0.666 121.163 120.400 0.162 0.000 2.123 145 D HA -0.065 4.575 4.640 -0.001 0.000 0.196 145 D C 1.919 178.154 176.300 -0.107 0.000 0.992 145 D CA 0.965 55.044 54.000 0.131 0.000 0.833 145 D CB -0.143 40.764 40.800 0.179 0.000 0.954 145 D HN 0.295 nan 8.370 nan 0.000 0.455 146 L N -1.015 120.039 121.223 -0.281 0.000 2.270 146 L HA -0.008 4.331 4.340 -0.001 0.000 0.210 146 L C 1.644 178.130 176.870 -0.641 0.000 1.104 146 L CA 0.691 55.232 54.840 -0.500 0.000 0.804 146 L CB -0.209 41.403 42.059 -0.745 0.000 0.937 146 L HN 0.274 nan 8.230 nan 0.000 0.450 147 H N -1.690 117.194 119.070 -0.311 0.000 2.652 147 H HA 0.171 4.726 4.556 -0.001 0.000 0.274 147 H C 0.331 175.237 175.328 -0.704 0.000 1.021 147 H CA -0.207 55.629 56.048 -0.353 0.000 1.187 147 H CB 0.234 29.927 29.762 -0.116 0.000 1.505 147 H HN 0.124 nan 8.280 nan 0.000 0.530 148 N N 3.926 122.053 118.700 -0.956 0.000 2.401 148 N HA 0.008 4.747 4.740 -0.001 0.000 0.255 148 N C -1.543 173.721 175.510 -0.409 0.000 1.110 148 N CA -1.806 50.578 53.050 -1.111 0.000 0.949 148 N CB 1.556 39.532 38.487 -0.851 0.000 1.110 148 N HN 0.059 nan 8.380 nan 0.000 0.490 149 P HA -0.081 nan 4.420 nan 0.000 0.222 149 P C 0.689 177.945 177.300 -0.073 0.000 1.147 149 P CA 0.885 63.942 63.100 -0.071 0.000 0.790 149 P CB 0.363 32.075 31.700 0.021 0.000 0.780 150 S N -0.458 115.184 115.700 -0.096 0.000 2.481 150 S HA 0.021 4.490 4.470 -0.001 0.000 0.231 150 S C 1.151 175.681 174.600 -0.116 0.000 0.996 150 S CA 0.417 58.562 58.200 -0.091 0.000 0.942 150 S CB -0.349 62.793 63.200 -0.096 0.000 0.768 150 S HN 0.076 nan 8.310 nan 0.000 0.520 151 I N 3.204 123.697 120.570 -0.128 0.000 2.301 151 I HA 0.309 4.479 4.170 -0.001 0.000 0.292 151 I C -2.682 173.402 176.117 -0.055 0.000 1.046 151 I CA -3.372 57.874 61.300 -0.091 0.000 1.282 151 I CB 0.068 38.035 38.000 -0.055 0.000 1.409 151 I HN -0.179 nan 8.210 nan 0.000 0.484 152 P HA -0.027 nan 4.420 nan 0.000 0.264 152 P C 0.900 178.194 177.300 -0.010 0.000 1.183 152 P CA 0.245 63.333 63.100 -0.020 0.000 0.763 152 P CB 0.918 32.611 31.700 -0.012 0.000 0.807 153 E N 4.695 124.888 120.200 -0.011 0.000 2.070 153 E HA -0.274 4.075 4.350 -0.001 0.000 0.197 153 E C 1.561 178.165 176.600 0.008 0.000 1.004 153 E CA 2.152 58.549 56.400 -0.005 0.000 0.805 153 E CB -0.369 29.329 29.700 -0.002 0.000 0.744 153 E HN 0.489 nan 8.360 nan 0.000 0.451 154 K N -0.729 119.676 120.400 0.009 0.000 2.362 154 K HA -0.048 4.272 4.320 -0.001 0.000 0.200 154 K C 1.008 177.622 176.600 0.022 0.000 1.046 154 K CA 1.358 57.653 56.287 0.014 0.000 0.952 154 K CB 0.015 32.521 32.500 0.010 0.000 0.753 154 K HN 0.009 nan 8.250 nan 0.000 0.466 155 N N 0.927 119.644 118.700 0.027 0.000 2.236 155 N HA 0.057 4.797 4.740 -0.001 0.000 0.196 155 N C -0.523 175.027 175.510 0.068 0.000 1.114 155 N CA 0.175 53.253 53.050 0.047 0.000 0.859 155 N CB 0.445 38.961 38.487 0.049 0.000 0.982 155 N HN 0.236 nan 8.380 nan 0.000 0.493 156 K N 0.749 121.181 120.400 0.053 0.000 2.295 156 K HA 0.111 4.431 4.320 -0.001 0.000 0.270 156 K C 0.540 177.189 176.600 0.081 0.000 1.011 156 K CA -0.279 56.046 56.287 0.063 0.000 0.953 156 K CB 1.208 33.721 32.500 0.023 0.000 0.956 156 K HN 0.063 nan 8.250 nan 0.000 0.477 157 M N 2.390 122.050 119.600 0.101 0.000 2.249 157 M HA -0.033 4.446 4.480 -0.001 0.000 0.340 157 M C 0.032 176.438 176.300 0.178 0.000 1.166 157 M CA 0.509 55.878 55.300 0.115 0.000 1.115 157 M CB 0.498 33.166 32.600 0.114 0.000 1.606 157 M HN 0.768 nan 8.290 nan 0.000 0.448 158 T N 1.326 115.911 114.554 0.052 0.000 2.936 158 T HA 0.282 4.632 4.350 -0.001 0.000 0.282 158 T C 0.731 175.188 174.700 -0.406 0.000 1.003 158 T CA -0.755 61.275 62.100 -0.117 0.000 1.005 158 T CB 1.528 70.327 68.868 -0.115 0.000 1.097 158 T HN 0.652 nan 8.240 nan 0.000 0.532 159 V N 0.584 119.961 119.914 -0.894 0.000 2.490 159 V HA -0.126 3.993 4.120 -0.001 0.000 0.250 159 V C 1.936 177.822 176.094 -0.348 0.000 1.061 159 V CA 2.163 63.942 62.300 -0.868 0.000 1.064 159 V CB -0.917 30.416 31.823 -0.816 0.000 0.670 159 V HN 0.895 nan 8.190 nan 0.000 0.461 160 D N 0.310 120.562 120.400 -0.246 0.000 2.144 160 D HA -0.085 4.554 4.640 -0.001 0.000 0.200 160 D C 2.076 178.319 176.300 -0.095 0.000 0.978 160 D CA 1.542 55.461 54.000 -0.135 0.000 0.833 160 D CB -0.482 40.258 40.800 -0.100 0.000 0.961 160 D HN 0.577 nan 8.370 nan 0.000 0.470 161 G N 1.116 109.862 108.800 -0.091 0.000 2.408 161 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.217 161 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.217 161 G C 1.649 176.527 174.900 -0.038 0.000 1.150 161 G CA 0.386 45.460 45.100 -0.044 0.000 0.776 161 G HN 0.218 nan 8.290 nan 0.000 0.542 162 L N 0.618 121.810 121.223 -0.052 0.000 2.017 162 L HA 0.061 4.401 4.340 -0.001 0.000 0.208 162 L C 2.710 179.555 176.870 -0.041 0.000 1.073 162 L CA 1.986 56.804 54.840 -0.036 0.000 0.745 162 L CB -0.467 41.589 42.059 -0.006 0.000 0.894 162 L HN 0.122 nan 8.230 nan 0.000 0.432 163 K N -0.810 119.561 120.400 -0.049 0.000 2.057 163 K HA -0.212 4.108 4.320 -0.001 0.000 0.207 163 K C 2.307 178.906 176.600 -0.001 0.000 1.049 163 K CA 1.613 57.890 56.287 -0.016 0.000 0.931 163 K CB -0.273 32.211 32.500 -0.027 0.000 0.714 163 K HN 0.318 nan 8.250 nan 0.000 0.440 164 R N 1.221 121.712 120.500 -0.015 0.000 2.073 164 R HA -0.087 4.253 4.340 -0.001 0.000 0.234 164 R C 1.830 178.131 176.300 0.000 0.000 1.134 164 R CA 1.411 57.506 56.100 -0.007 0.000 0.952 164 R CB -0.065 30.228 30.300 -0.012 0.000 0.850 164 R HN 0.197 nan 8.270 nan 0.000 0.433 165 N N 0.475 119.172 118.700 -0.005 0.000 2.309 165 N HA -0.104 4.635 4.740 -0.001 0.000 0.182 165 N C 1.339 176.851 175.510 0.004 0.000 1.018 165 N CA 0.897 53.945 53.050 -0.004 0.000 0.876 165 N CB 0.131 38.608 38.487 -0.017 0.000 0.972 165 N HN 0.319 nan 8.380 nan 0.000 0.434 166 L N 0.811 122.046 121.223 0.020 0.000 2.611 166 L HA 0.155 4.494 4.340 -0.001 0.000 0.229 166 L C 0.372 177.302 176.870 0.099 0.000 1.137 166 L CA -0.107 54.780 54.840 0.078 0.000 0.901 166 L CB 0.097 42.229 42.059 0.121 0.000 1.098 166 L HN -0.102 nan 8.230 nan 0.000 0.456 167 R N 0.528 121.054 120.500 0.043 0.000 2.538 167 R HA 0.113 4.453 4.340 -0.001 0.000 0.282 167 R C 1.301 177.589 176.300 -0.020 0.000 1.009 167 R CA 0.861 56.967 56.100 0.010 0.000 1.063 167 R CB 0.053 30.353 30.300 0.001 0.000 0.945 167 R HN 0.319 nan 8.270 nan 0.000 0.414 168 G N 1.898 110.656 108.800 -0.069 0.000 2.168 168 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.263 168 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.263 168 G C 0.839 175.667 174.900 -0.120 0.000 0.977 168 G CA 0.333 45.376 45.100 -0.094 0.000 0.659 168 G HN 0.818 nan 8.290 nan 0.000 0.533 169 G N -0.240 108.484 108.800 -0.127 0.000 2.712 169 G HA2 0.123 4.083 3.960 -0.001 0.000 0.212 169 G HA3 0.123 4.083 3.960 -0.001 0.000 0.212 169 G C 0.721 175.424 174.900 -0.328 0.000 1.142 169 G CA 0.747 45.798 45.100 -0.082 0.000 0.789 169 G HN 0.582 nan 8.290 nan 0.000 0.535 170 N N 1.083 119.315 118.700 -0.780 0.000 3.188 170 N HA 0.023 4.763 4.740 -0.001 0.000 0.279 170 N C 0.370 175.629 175.510 -0.418 0.000 1.213 170 N CA -0.329 52.152 53.050 -0.947 0.000 1.138 170 N CB -1.299 36.333 38.487 -1.425 0.000 1.417 170 N HN 0.351 nan 8.380 nan 0.000 0.526 171 N N 1.894 120.443 118.700 -0.251 0.000 2.740 171 N HA -0.260 4.479 4.740 -0.001 0.000 0.248 171 N C 0.670 176.097 175.510 -0.138 0.000 1.062 171 N CA 0.633 53.589 53.050 -0.158 0.000 0.704 171 N CB -1.001 37.396 38.487 -0.151 0.000 0.968 171 N HN 0.765 nan 8.380 nan 0.000 0.547 172 G N -2.206 106.513 108.800 -0.135 0.000 2.299 172 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.237 172 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.237 172 G C 0.474 175.299 174.900 -0.125 0.000 1.027 172 G CA 0.400 45.438 45.100 -0.104 0.000 0.619 172 G HN 0.841 nan 8.290 nan 0.000 0.513 173 G N -0.523 108.170 108.800 -0.178 0.000 2.671 173 G HA2 0.566 4.526 3.960 -0.001 0.000 0.275 173 G HA3 0.566 4.526 3.960 -0.001 0.000 0.275 173 G C -0.953 173.789 174.900 -0.262 0.000 1.368 173 G CA 0.185 45.176 45.100 -0.181 0.000 1.044 173 G HN 0.215 nan 8.290 nan 0.000 0.543 174 D N -0.888 119.378 120.400 -0.223 0.000 2.272 174 D HA 0.471 5.110 4.640 -0.001 0.000 0.247 174 D C -0.654 175.483 176.300 -0.273 0.000 0.990 174 D CA -0.129 53.737 54.000 -0.223 0.000 0.931 174 D CB 1.634 42.392 40.800 -0.070 0.000 1.195 174 D HN 0.053 nan 8.370 nan 0.000 0.477 175 F N 0.521 120.462 119.950 -0.015 0.000 2.371 175 F HA 0.121 4.648 4.527 0.000 0.000 0.329 175 F C 1.308 177.135 175.800 0.045 0.000 1.107 175 F CA -0.451 57.557 58.000 0.013 0.000 1.137 175 F CB 0.514 39.569 39.000 0.091 0.000 1.214 175 F HN -0.039 nan 8.300 nan 0.000 0.536 176 D N 1.380 121.928 120.400 0.247 0.000 2.455 176 D HA 0.101 4.740 4.640 -0.001 0.000 0.241 176 D C 0.921 177.348 176.300 0.212 0.000 1.138 176 D CA 0.350 54.456 54.000 0.176 0.000 0.877 176 D CB 1.242 42.128 40.800 0.144 0.000 1.187 176 D HN 0.652 nan 8.370 nan 0.000 0.451 177 A N 4.279 127.173 122.820 0.122 0.000 1.883 177 A HA -0.230 4.089 4.320 -0.001 0.000 0.217 177 A C 1.893 179.521 177.584 0.074 0.000 1.186 177 A CA 1.269 53.355 52.037 0.081 0.000 0.624 177 A CB -0.129 18.896 19.000 0.040 0.000 0.822 177 A HN 0.341 nan 8.150 nan 0.000 0.444 178 K N -1.096 119.358 120.400 0.090 0.000 2.283 178 K HA -0.040 4.280 4.320 -0.001 0.000 0.202 178 K C 1.548 178.216 176.600 0.113 0.000 1.048 178 K CA 0.909 57.244 56.287 0.079 0.000 0.948 178 K CB -0.679 31.869 32.500 0.079 0.000 0.742 178 K HN 0.600 nan 8.250 nan 0.000 0.458 179 F N 1.567 121.529 119.950 0.019 0.000 2.128 179 F HA -0.054 4.472 4.527 -0.001 0.000 0.295 179 F C 1.788 177.575 175.800 -0.022 0.000 1.100 179 F CA 1.041 59.048 58.000 0.011 0.000 1.260 179 F CB -0.243 38.769 39.000 0.021 0.000 1.009 179 F HN -0.155 nan 8.300 nan 0.000 0.476 180 L N 0.072 121.206 121.223 -0.147 0.000 2.141 180 L HA -0.160 4.179 4.340 -0.001 0.000 0.209 180 L C 2.307 179.071 176.870 -0.176 0.000 1.094 180 L CA 1.452 56.134 54.840 -0.264 0.000 0.763 180 L CB -0.753 41.251 42.059 -0.093 0.000 0.908 180 L HN 0.202 nan 8.230 nan 0.000 0.437 181 E N 0.004 120.146 120.200 -0.097 0.000 2.106 181 E HA -0.267 4.082 4.350 -0.001 0.000 0.192 181 E C 1.992 178.571 176.600 -0.035 0.000 0.984 181 E CA 1.200 57.562 56.400 -0.064 0.000 0.806 181 E CB -0.015 29.657 29.700 -0.047 0.000 0.750 181 E HN 0.502 nan 8.360 nan 0.000 0.458 182 E N 1.410 121.562 120.200 -0.080 0.000 2.047 182 E HA -0.188 4.162 4.350 -0.001 0.000 0.191 182 E C 2.264 178.792 176.600 -0.119 0.000 0.987 182 E CA 0.541 56.899 56.400 -0.069 0.000 0.799 182 E CB -0.073 29.598 29.700 -0.048 0.000 0.752 182 E HN 0.234 nan 8.360 nan 0.000 0.449 183 L N 0.220 121.275 121.223 -0.279 0.000 2.012 183 L HA -0.220 4.119 4.340 -0.001 0.000 0.210 183 L C 2.536 179.320 176.870 -0.143 0.000 1.073 183 L CA 1.870 56.540 54.840 -0.284 0.000 0.748 183 L CB -0.482 41.260 42.059 -0.528 0.000 0.891 183 L HN 0.286 nan 8.230 nan 0.000 0.431 184 Y N -0.212 119.959 120.300 -0.215 0.000 2.128 184 Y HA -0.352 4.197 4.550 -0.001 0.000 0.284 184 Y C 2.993 178.822 175.900 -0.119 0.000 1.154 184 Y CA 2.152 60.156 58.100 -0.160 0.000 1.149 184 Y CB -0.379 37.998 38.460 -0.139 0.000 0.976 184 Y HN 0.345 nan 8.280 nan 0.000 0.505 185 S N -0.341 115.431 115.700 0.119 0.000 2.382 185 S HA -0.212 4.258 4.470 -0.001 0.000 0.228 185 S C 1.860 176.435 174.600 -0.042 0.000 1.027 185 S CA 1.639 59.873 58.200 0.056 0.000 0.991 185 S CB -0.416 62.827 63.200 0.072 0.000 0.823 185 S HN 0.668 nan 8.310 nan 0.000 0.469 186 E N -0.061 120.103 120.200 -0.060 0.000 2.051 186 E HA -0.130 4.219 4.350 -0.001 0.000 0.192 186 E C 1.943 178.471 176.600 -0.120 0.000 0.991 186 E CA 1.384 57.743 56.400 -0.068 0.000 0.799 186 E CB -0.208 29.460 29.700 -0.054 0.000 0.748 186 E HN 0.485 nan 8.360 nan 0.000 0.449 187 I N 1.262 121.713 120.570 -0.199 0.000 2.546 187 I HA -0.179 3.990 4.170 -0.001 0.000 0.255 187 I C 2.102 178.146 176.117 -0.121 0.000 1.163 187 I CA 1.284 62.422 61.300 -0.270 0.000 1.457 187 I CB -0.035 37.729 38.000 -0.394 0.000 1.092 187 I HN -0.102 nan 8.210 nan 0.000 0.434 188 K N 0.469 120.742 120.400 -0.210 0.000 2.057 188 K HA -0.089 4.230 4.320 -0.001 0.000 0.206 188 K C 2.028 178.664 176.600 0.060 0.000 1.050 188 K CA 1.333 57.524 56.287 -0.160 0.000 0.935 188 K CB -0.166 32.158 32.500 -0.294 0.000 0.715 188 K HN 0.342 nan 8.250 nan 0.000 0.439 189 A N 0.735 123.554 122.820 -0.001 0.000 2.016 189 A HA -0.028 4.291 4.320 -0.001 0.000 0.217 189 A C 0.837 178.413 177.584 -0.014 0.000 1.162 189 A CA 0.809 52.852 52.037 0.011 0.000 0.662 189 A CB 0.044 19.044 19.000 -0.001 0.000 0.812 189 A HN 0.221 nan 8.150 nan 0.000 0.450 190 K N 0.658 121.029 120.400 -0.049 0.000 2.690 190 K HA 0.291 4.611 4.320 -0.001 0.000 0.243 190 K C -3.161 173.340 176.600 -0.165 0.000 0.982 190 K CA -2.267 53.965 56.287 -0.091 0.000 0.955 190 K CB 2.001 34.471 32.500 -0.050 0.000 1.185 190 K HN 0.040 nan 8.250 nan 0.000 0.467 191 P HA 0.028 nan 4.420 nan 0.000 0.270 191 P C -0.403 176.861 177.300 -0.060 0.000 1.223 191 P CA -0.247 62.675 63.100 -0.296 0.000 0.785 191 P CB 0.471 31.870 31.700 -0.501 0.000 0.923 192 F N 0.160 120.152 119.950 0.070 0.000 2.444 192 F HA 0.148 4.675 4.527 -0.001 0.000 0.331 192 F C 1.545 177.363 175.800 0.030 0.000 1.167 192 F CA -0.108 57.923 58.000 0.052 0.000 1.262 192 F CB -0.118 38.937 39.000 0.092 0.000 1.196 192 F HN 0.345 nan 8.300 nan 0.000 0.583 193 E N 3.105 123.438 120.200 0.222 0.000 2.081 193 E HA 0.435 4.784 4.350 -0.001 0.000 0.276 193 E C -1.653 174.956 176.600 0.015 0.000 0.950 193 E CA -0.364 56.081 56.400 0.075 0.000 0.776 193 E CB 0.414 30.134 29.700 0.032 0.000 1.094 193 E HN 0.525 nan 8.360 nan 0.000 0.402 194 L N 4.868 126.076 121.223 -0.026 0.000 2.343 194 L HA 0.449 4.789 4.340 -0.001 0.000 0.278 194 L C -0.597 176.116 176.870 -0.260 0.000 0.996 194 L CA -0.896 53.842 54.840 -0.170 0.000 0.831 194 L CB 1.439 43.481 42.059 -0.029 0.000 1.232 194 L HN 0.432 nan 8.230 nan 0.000 0.413 195 N N 4.129 122.616 118.700 -0.354 0.000 2.564 195 N HA 0.432 5.172 4.740 -0.001 0.000 0.248 195 N C -0.969 174.341 175.510 -0.333 0.000 0.986 195 N CA -0.270 52.635 53.050 -0.242 0.000 0.921 195 N CB 1.498 39.903 38.487 -0.136 0.000 1.136 195 N HN 0.266 nan 8.380 nan 0.000 0.509 196 F N 0.455 120.357 119.950 -0.081 0.000 2.377 196 F HA 0.303 4.829 4.527 -0.001 0.000 0.328 196 F C 1.293 177.063 175.800 -0.050 0.000 1.094 196 F CA -1.061 56.904 58.000 -0.058 0.000 1.093 196 F CB 0.865 39.795 39.000 -0.118 0.000 1.214 196 F HN 0.114 nan 8.300 nan 0.000 0.518 197 V N 0.330 120.350 119.914 0.177 0.000 2.999 197 V HA 0.110 4.230 4.120 -0.001 0.000 0.307 197 V C 0.700 176.833 176.094 0.066 0.000 1.084 197 V CA -0.733 61.618 62.300 0.086 0.000 1.155 197 V CB 0.550 32.414 31.823 0.069 0.000 0.975 197 V HN 0.861 nan 8.190 nan 0.000 0.490 198 K N 1.502 121.916 120.400 0.024 0.000 2.186 198 K HA 0.107 4.427 4.320 -0.001 0.000 0.202 198 K C 0.773 177.364 176.600 -0.015 0.000 1.052 198 K CA 1.262 57.547 56.287 -0.002 0.000 0.965 198 K CB -0.000 32.494 32.500 -0.010 0.000 0.746 198 K HN 1.015 nan 8.250 nan 0.000 0.457 199 T N -2.375 112.173 114.554 -0.009 0.000 2.896 199 T HA 0.506 4.855 4.350 -0.001 0.000 0.297 199 T C -0.463 174.226 174.700 -0.018 0.000 1.108 199 T CA -0.949 61.136 62.100 -0.025 0.000 1.004 199 T CB 2.234 71.087 68.868 -0.025 0.000 1.159 199 T HN -0.192 nan 8.240 nan 0.000 0.499 200 S N 1.737 117.416 115.700 -0.034 0.000 2.607 200 S HA 0.722 5.191 4.470 -0.001 0.000 0.303 200 S C -2.725 171.857 174.600 -0.029 0.000 1.086 200 S CA -1.287 56.898 58.200 -0.025 0.000 0.995 200 S CB 1.400 64.579 63.200 -0.036 0.000 1.084 200 S HN 0.646 nan 8.310 nan 0.000 0.507 201 P HA 0.342 nan 4.420 nan 0.000 0.267 201 P C 0.650 177.919 177.300 -0.051 0.000 1.200 201 P CA 1.131 64.219 63.100 -0.020 0.000 0.772 201 P CB 0.105 31.811 31.700 0.010 0.000 0.855 202 G N 1.507 110.239 108.800 -0.113 0.000 2.508 202 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.220 202 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.220 202 G C -1.417 173.284 174.900 -0.332 0.000 1.287 202 G CA -0.729 44.224 45.100 -0.244 0.000 0.916 202 G HN 0.371 nan 8.290 nan 0.000 0.574 203 Y N 1.488 121.731 120.300 -0.094 0.000 2.328 203 Y HA 0.667 5.217 4.550 -0.001 0.000 0.337 203 Y C 0.625 176.377 175.900 -0.246 0.000 1.008 203 Y CA -0.240 57.708 58.100 -0.254 0.000 1.129 203 Y CB 1.855 40.154 38.460 -0.268 0.000 1.185 203 Y HN 0.667 nan 8.280 nan 0.000 0.476 204 E N 3.614 123.708 120.200 -0.176 0.000 2.199 204 E HA 0.565 4.914 4.350 -0.001 0.000 0.265 204 E C -1.963 174.495 176.600 -0.236 0.000 0.882 204 E CA -0.833 55.470 56.400 -0.162 0.000 0.759 204 E CB 1.031 30.648 29.700 -0.139 0.000 1.148 204 E HN 0.605 nan 8.360 nan 0.000 0.412 205 L N 3.340 124.426 121.223 -0.229 0.000 2.313 205 L HA 0.537 4.876 4.340 -0.001 0.000 0.283 205 L C -0.197 176.559 176.870 -0.190 0.000 1.013 205 L CA -0.271 54.407 54.840 -0.271 0.000 0.816 205 L CB 2.087 43.881 42.059 -0.442 0.000 1.236 205 L HN 0.481 nan 8.230 nan 0.000 0.419 206 T N 1.566 116.019 114.554 -0.168 0.000 3.435 206 T HA 0.702 5.051 4.350 -0.001 0.000 0.344 206 T C -1.185 173.440 174.700 -0.124 0.000 1.211 206 T CA -0.087 61.931 62.100 -0.138 0.000 1.104 206 T CB 0.837 69.638 68.868 -0.110 0.000 1.196 206 T HN 0.859 nan 8.240 nan 0.000 0.471 207 S N 1.840 117.463 115.700 -0.129 0.000 2.636 207 S HA 0.438 4.907 4.470 -0.001 0.000 0.266 207 S C 0.905 175.443 174.600 -0.105 0.000 1.147 207 S CA 0.064 58.203 58.200 -0.101 0.000 0.815 207 S CB 0.689 63.836 63.200 -0.088 0.000 1.119 207 S HN 1.049 nan 8.310 nan 0.000 0.470 208 T N -1.570 112.938 114.554 -0.076 0.000 3.160 208 T HA 0.134 4.484 4.350 -0.001 0.000 0.257 208 T C 1.279 175.937 174.700 -0.069 0.000 1.147 208 T CA 1.281 63.340 62.100 -0.067 0.000 1.064 208 T CB -0.894 67.947 68.868 -0.045 0.000 0.949 208 T HN 1.142 nan 8.240 nan 0.000 0.526 209 T N -1.689 112.819 114.554 -0.077 0.000 3.043 209 T HA 0.323 4.673 4.350 -0.001 0.000 0.272 209 T C 1.385 176.031 174.700 -0.091 0.000 0.990 209 T CA -0.341 61.720 62.100 -0.064 0.000 0.897 209 T CB -0.136 68.713 68.868 -0.032 0.000 1.111 209 T HN 0.161 nan 8.240 nan 0.000 0.529 210 L N 3.565 124.690 121.223 -0.164 0.000 2.127 210 L HA -0.031 4.309 4.340 -0.001 0.000 0.211 210 L C 1.880 178.514 176.870 -0.395 0.000 1.089 210 L CA 2.112 56.802 54.840 -0.250 0.000 0.757 210 L CB -0.891 40.946 42.059 -0.370 0.000 0.899 210 L HN 0.480 nan 8.230 nan 0.000 0.434 211 N N -0.891 117.571 118.700 -0.396 0.000 2.453 211 N HA -0.198 4.542 4.740 -0.001 0.000 0.183 211 N C 1.333 176.870 175.510 0.045 0.000 1.041 211 N CA 1.302 54.203 53.050 -0.249 0.000 0.900 211 N CB -0.530 37.892 38.487 -0.109 0.000 0.961 211 N HN 0.422 nan 8.380 nan 0.000 0.443 212 K N -0.459 119.949 120.400 0.013 0.000 2.393 212 K HA 0.033 4.352 4.320 -0.001 0.000 0.193 212 K C -0.087 176.565 176.600 0.087 0.000 1.026 212 K CA -0.135 56.185 56.287 0.055 0.000 1.064 212 K CB 0.208 32.723 32.500 0.025 0.000 0.833 212 K HN 0.237 nan 8.250 nan 0.000 0.521 213 D N 0.948 121.421 120.400 0.122 0.000 2.417 213 D HA 0.014 4.654 4.640 -0.001 0.000 0.250 213 D C 0.388 176.788 176.300 0.166 0.000 1.166 213 D CA 0.242 54.341 54.000 0.165 0.000 0.881 213 D CB 1.352 42.311 40.800 0.265 0.000 1.164 213 D HN -0.054 nan 8.370 nan 0.000 0.467 214 S N 2.427 118.173 115.700 0.075 0.000 2.383 214 S HA -0.156 4.313 4.470 -0.001 0.000 0.229 214 S C 1.892 176.458 174.600 -0.057 0.000 1.030 214 S CA 1.373 59.581 58.200 0.013 0.000 1.002 214 S CB -0.019 63.170 63.200 -0.020 0.000 0.829 214 S HN 0.621 nan 8.310 nan 0.000 0.467 215 T N 1.484 115.966 114.554 -0.120 0.000 2.821 215 T HA -0.003 4.346 4.350 -0.001 0.000 0.267 215 T C 1.416 175.945 174.700 -0.286 0.000 1.046 215 T CA 0.971 62.837 62.100 -0.390 0.000 1.139 215 T CB -0.385 68.026 68.868 -0.762 0.000 0.871 215 T HN 0.435 nan 8.240 nan 0.000 0.454 216 F N 2.227 122.150 119.950 -0.044 0.000 2.134 216 F HA -0.057 4.469 4.527 -0.001 0.000 0.299 216 F C 2.120 177.947 175.800 0.045 0.000 1.097 216 F CA 1.272 59.374 58.000 0.170 0.000 1.264 216 F CB -0.167 38.990 39.000 0.261 0.000 1.001 216 F HN -0.019 nan 8.300 nan 0.000 0.479 217 K N 0.292 120.739 120.400 0.080 0.000 2.063 217 K HA -0.192 4.127 4.320 -0.001 0.000 0.208 217 K C 2.056 178.575 176.600 -0.135 0.000 1.048 217 K CA 1.883 58.159 56.287 -0.018 0.000 0.928 217 K CB -0.228 32.307 32.500 0.059 0.000 0.713 217 K HN 0.279 nan 8.250 nan 0.000 0.442 218 K N 0.598 120.899 120.400 -0.165 0.000 2.097 218 K HA -0.122 4.197 4.320 -0.001 0.000 0.205 218 K C 2.115 178.584 176.600 -0.219 0.000 1.050 218 K CA 0.796 56.968 56.287 -0.191 0.000 0.938 218 K CB -0.145 32.206 32.500 -0.248 0.000 0.718 218 K HN 0.019 nan 8.250 nan 0.000 0.442 219 L N 1.886 122.919 121.223 -0.316 0.000 2.046 219 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 219 L C 1.866 178.620 176.870 -0.192 0.000 1.077 219 L CA 1.959 56.635 54.840 -0.274 0.000 0.747 219 L CB -0.533 41.389 42.059 -0.228 0.000 0.896 219 L HN 0.097 nan 8.230 nan 0.000 0.432 220 D N -1.176 119.011 120.400 -0.355 0.000 2.104 220 D HA -0.177 4.463 4.640 -0.001 0.000 0.194 220 D C 2.093 178.355 176.300 -0.064 0.000 0.994 220 D CA 1.595 55.423 54.000 -0.285 0.000 0.830 220 D CB 0.019 40.566 40.800 -0.423 0.000 0.959 220 D HN 0.398 nan 8.370 nan 0.000 0.452 221 S N -0.853 114.806 115.700 -0.069 0.000 2.383 221 S HA -0.107 4.362 4.470 -0.001 0.000 0.227 221 S C 1.680 176.052 174.600 -0.381 0.000 1.026 221 S CA 0.416 58.542 58.200 -0.123 0.000 0.981 221 S CB -0.527 62.608 63.200 -0.108 0.000 0.818 221 S HN 0.389 nan 8.310 nan 0.000 0.472 222 F N 2.442 122.210 119.950 -0.305 0.000 2.202 222 F HA -0.079 4.447 4.527 -0.001 0.000 0.301 222 F C 1.684 177.351 175.800 -0.222 0.000 1.082 222 F CA 0.946 58.789 58.000 -0.263 0.000 1.313 222 F CB -0.337 38.545 39.000 -0.197 0.000 1.024 222 F HN 0.106 nan 8.300 nan 0.000 0.495 223 L N -0.286 120.930 121.223 -0.012 0.000 2.129 223 L HA -0.257 4.082 4.340 -0.001 0.000 0.212 223 L C 1.823 178.649 176.870 -0.074 0.000 1.087 223 L CA 1.638 56.473 54.840 -0.008 0.000 0.757 223 L CB -0.834 41.239 42.059 0.023 0.000 0.896 223 L HN 0.393 nan 8.230 nan 0.000 0.434 224 H N -2.063 116.916 119.070 -0.152 0.000 2.486 224 H HA 0.292 4.847 4.556 -0.001 0.000 0.284 224 H C 0.509 175.724 175.328 -0.188 0.000 1.103 224 H CA -0.053 55.905 56.048 -0.149 0.000 1.089 224 H CB -0.332 29.367 29.762 -0.105 0.000 1.603 224 H HN 0.181 nan 8.280 nan 0.000 0.557 225 S N 0.679 116.072 115.700 -0.512 0.000 2.672 225 S HA 0.528 4.997 4.470 -0.001 0.000 0.276 225 S C -0.079 174.291 174.600 -0.383 0.000 1.207 225 S CA -0.439 57.466 58.200 -0.493 0.000 1.002 225 S CB 2.135 64.939 63.200 -0.659 0.000 0.998 225 S HN 0.267 nan 8.310 nan 0.000 0.542 226 T N 1.569 115.956 114.554 -0.278 0.000 2.928 226 T HA 0.464 4.813 4.350 -0.001 0.000 0.296 226 T C -1.395 173.210 174.700 -0.159 0.000 1.000 226 T CA -0.487 61.496 62.100 -0.194 0.000 0.989 226 T CB 0.962 69.759 68.868 -0.119 0.000 1.005 226 T HN 0.728 nan 8.240 nan 0.000 0.442 227 D N 1.028 121.349 120.400 -0.131 0.000 2.723 227 D HA -0.123 4.516 4.640 -0.001 0.000 0.236 227 D C -0.461 175.799 176.300 -0.067 0.000 1.138 227 D CA 0.594 54.548 54.000 -0.077 0.000 0.676 227 D CB -1.070 39.698 40.800 -0.054 0.000 1.069 227 D HN 0.305 nan 8.370 nan 0.000 0.430 228 V N 1.054 120.913 119.914 -0.091 0.000 2.487 228 V HA 0.254 4.374 4.120 -0.001 0.000 0.298 228 V C 0.649 176.844 176.094 0.167 0.000 1.028 228 V CA -1.000 61.295 62.300 -0.009 0.000 0.860 228 V CB 2.098 33.872 31.823 -0.081 0.000 0.991 228 V HN 0.139 nan 8.190 nan 0.000 0.427 229 N N 2.736 121.523 118.700 0.144 0.000 2.497 229 N HA 0.071 4.810 4.740 -0.001 0.000 0.268 229 N C 0.868 176.485 175.510 0.179 0.000 1.171 229 N CA -0.153 52.989 53.050 0.152 0.000 0.948 229 N CB 1.379 39.908 38.487 0.069 0.000 1.069 229 N HN 0.705 nan 8.380 nan 0.000 0.460 230 I N 4.103 124.740 120.570 0.111 0.000 2.567 230 I HA -0.242 3.928 4.170 -0.001 0.000 0.257 230 I C 1.491 177.548 176.117 -0.101 0.000 1.184 230 I CA 1.171 62.364 61.300 -0.179 0.000 1.451 230 I CB -0.431 37.454 38.000 -0.192 0.000 1.089 230 I HN 0.675 nan 8.210 nan 0.000 0.441 231 N N -0.591 118.102 118.700 -0.012 0.000 2.573 231 N HA -0.164 4.576 4.740 -0.001 0.000 0.187 231 N C 1.529 177.009 175.510 -0.050 0.000 1.107 231 N CA 1.417 54.465 53.050 -0.003 0.000 0.918 231 N CB -1.511 36.983 38.487 0.011 0.000 0.966 231 N HN 0.513 nan 8.380 nan 0.000 0.448 232 T N -3.626 110.888 114.554 -0.068 0.000 3.023 232 T HA 0.088 4.438 4.350 -0.001 0.000 0.266 232 T C 1.614 176.201 174.700 -0.188 0.000 1.093 232 T CA 0.563 62.612 62.100 -0.085 0.000 1.129 232 T CB -0.417 68.431 68.868 -0.033 0.000 0.899 232 T HN 0.038 nan 8.240 nan 0.000 0.491 233 V N -0.623 119.094 119.914 -0.328 0.000 2.575 233 V HA 0.339 4.459 4.120 -0.001 0.000 0.242 233 V C 0.459 176.066 176.094 -0.812 0.000 1.045 233 V CA 0.464 62.373 62.300 -0.653 0.000 1.065 233 V CB -0.329 30.906 31.823 -0.980 0.000 0.717 233 V HN 0.477 nan 8.190 nan 0.000 0.467 234 F N 1.231 121.061 119.950 -0.201 0.000 2.453 234 F HA 0.474 5.001 4.527 -0.001 0.000 0.358 234 F C -2.598 173.133 175.800 -0.115 0.000 1.129 234 F CA -2.381 55.519 58.000 -0.168 0.000 1.200 234 F CB 0.635 39.542 39.000 -0.156 0.000 1.431 234 F HN 0.023 nan 8.300 nan 0.000 0.503 235 P HA 0.170 nan 4.420 nan 0.000 0.268 235 P C 0.892 178.206 177.300 0.023 0.000 1.204 235 P CA 0.915 64.019 63.100 0.006 0.000 0.768 235 P CB 0.973 32.660 31.700 -0.023 0.000 0.842 236 G N 2.852 111.659 108.800 0.013 0.000 2.195 236 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.246 236 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.246 236 G C 0.704 175.607 174.900 0.006 0.000 0.984 236 G CA 0.314 45.418 45.100 0.006 0.000 0.633 236 G HN 0.640 nan 8.290 nan 0.000 0.525 237 I N -0.737 119.844 120.570 0.019 0.000 3.444 237 I HA 0.487 4.657 4.170 -0.001 0.000 0.287 237 I C 1.201 177.319 176.117 0.003 0.000 1.302 237 I CA 0.774 62.076 61.300 0.004 0.000 1.368 237 I CB -0.426 37.580 38.000 0.010 0.000 1.048 237 I HN 1.462 nan 8.210 nan 0.000 0.487 238 G N 1.764 110.568 108.800 0.007 0.000 2.566 238 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.599 238 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.599 238 G C -0.477 174.429 174.900 0.010 0.000 1.292 238 G CA -0.001 45.102 45.100 0.006 0.000 0.922 238 G HN 0.313 nan 8.290 nan 0.000 0.514 239 D N 0.039 120.445 120.400 0.010 0.000 2.469 239 D HA 0.098 4.737 4.640 -0.001 0.000 0.213 239 D C 1.001 177.311 176.300 0.016 0.000 1.135 239 D CA -0.155 53.853 54.000 0.013 0.000 0.834 239 D CB 0.309 41.114 40.800 0.010 0.000 1.009 239 D HN 0.289 nan 8.370 nan 0.000 0.507 240 N N 0.816 119.525 118.700 0.015 0.000 2.251 240 N HA 0.073 4.813 4.740 -0.001 0.000 0.217 240 N C -0.138 175.385 175.510 0.021 0.000 1.124 240 N CA 0.078 53.139 53.050 0.017 0.000 0.843 240 N CB 2.025 40.520 38.487 0.014 0.000 1.024 240 N HN -0.036 nan 8.380 nan 0.000 0.501 241 V N 2.111 122.040 119.914 0.024 0.000 2.383 241 V HA 0.174 4.294 4.120 -0.001 0.000 0.275 241 V C 0.281 176.400 176.094 0.042 0.000 1.036 241 V CA -0.667 61.649 62.300 0.027 0.000 0.889 241 V CB 0.877 32.712 31.823 0.020 0.000 0.985 241 V HN 0.225 nan 8.190 nan 0.000 0.459 242 K N 3.123 123.550 120.400 0.045 0.000 2.123 242 K HA 0.869 5.189 4.320 -0.001 0.000 0.248 242 K C -0.258 176.388 176.600 0.077 0.000 0.969 242 K CA -0.429 55.895 56.287 0.061 0.000 0.882 242 K CB 1.722 34.251 32.500 0.049 0.000 1.080 242 K HN 0.672 nan 8.250 nan 0.000 0.441 243 T N -2.073 112.547 114.554 0.110 0.000 2.903 243 T HA 0.711 5.060 4.350 -0.001 0.000 0.299 243 T C -0.728 174.045 174.700 0.122 0.000 1.093 243 T CA -0.846 61.337 62.100 0.138 0.000 1.002 243 T CB 1.450 70.468 68.868 0.249 0.000 1.127 243 T HN 0.869 nan 8.240 nan 0.000 0.488 244 T N -1.189 113.432 114.554 0.111 0.000 2.912 244 T HA 0.701 5.051 4.350 -0.001 0.000 0.299 244 T C -1.030 173.724 174.700 0.090 0.000 1.052 244 T CA -0.790 61.357 62.100 0.078 0.000 0.996 244 T CB 1.524 70.425 68.868 0.055 0.000 1.070 244 T HN 0.695 nan 8.240 nan 0.000 0.465 245 V N 2.190 122.139 119.914 0.059 0.000 2.444 245 V HA 0.434 4.554 4.120 -0.001 0.000 0.294 245 V C -0.935 175.168 176.094 0.015 0.000 1.022 245 V CA -0.822 61.507 62.300 0.048 0.000 0.850 245 V CB 1.692 33.531 31.823 0.027 0.000 0.992 245 V HN 0.940 nan 8.190 nan 0.000 0.426 246 D N 3.826 124.235 120.400 0.014 0.000 2.347 246 D HA 0.304 4.944 4.640 -0.001 0.000 0.235 246 D C 0.222 176.492 176.300 -0.050 0.000 1.149 246 D CA -0.241 53.765 54.000 0.009 0.000 0.850 246 D CB 0.984 41.817 40.800 0.054 0.000 1.061 246 D HN 0.376 nan 8.370 nan 0.000 0.487 247 Q N 2.725 122.493 119.800 -0.054 0.000 2.392 247 Q HA 0.212 4.551 4.340 -0.001 0.000 0.262 247 Q C -2.089 173.840 176.000 -0.118 0.000 1.003 247 Q CA -1.369 54.372 55.803 -0.103 0.000 0.888 247 Q CB 0.293 28.995 28.738 -0.059 0.000 1.260 247 Q HN 0.314 nan 8.270 nan 0.000 0.435 248 P HA 0.156 nan 4.420 nan 0.000 0.280 248 P C -0.700 176.574 177.300 -0.044 0.000 1.244 248 P CA -0.277 62.717 63.100 -0.176 0.000 0.784 248 P CB 0.937 32.385 31.700 -0.421 0.000 0.913 249 K N 1.429 121.824 120.400 -0.008 0.000 2.382 249 K HA 0.048 4.367 4.320 -0.001 0.000 0.275 249 K C 1.615 178.179 176.600 -0.060 0.000 1.009 249 K CA -0.049 56.212 56.287 -0.043 0.000 0.970 249 K CB 0.255 32.686 32.500 -0.114 0.000 0.934 249 K HN 0.375 nan 8.250 nan 0.000 0.479 250 S N 3.728 119.437 115.700 0.015 0.000 2.374 250 S HA -0.152 4.318 4.470 -0.001 0.000 0.227 250 S C 1.600 176.269 174.600 0.115 0.000 1.037 250 S CA 1.538 59.779 58.200 0.069 0.000 1.024 250 S CB -0.148 63.110 63.200 0.096 0.000 0.861 250 S HN 0.844 nan 8.310 nan 0.000 0.456 251 W N 1.211 122.446 121.300 -0.109 0.000 2.402 251 W HA -0.014 4.645 4.660 -0.001 0.000 0.286 251 W C 1.362 177.936 176.519 0.092 0.000 1.221 251 W CA 0.386 57.656 57.345 -0.126 0.000 1.257 251 W CB -0.857 28.304 29.460 -0.499 0.000 1.120 251 W HN 0.300 nan 8.180 nan 0.000 0.551 252 L N 1.547 122.416 121.223 -0.590 0.000 2.156 252 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 252 L C 3.107 179.988 176.870 0.018 0.000 1.095 252 L CA 1.638 56.182 54.840 -0.494 0.000 0.770 252 L CB -0.892 40.822 42.059 -0.574 0.000 0.914 252 L HN 0.025 nan 8.230 nan 0.000 0.439 253 S N -0.041 115.712 115.700 0.089 0.000 2.368 253 S HA -0.211 4.259 4.470 -0.001 0.000 0.224 253 S C 1.987 176.746 174.600 0.266 0.000 1.029 253 S CA 1.060 59.351 58.200 0.150 0.000 0.988 253 S CB -0.291 62.970 63.200 0.101 0.000 0.838 253 S HN 0.405 nan 8.310 nan 0.000 0.462 254 F N 1.201 121.248 119.950 0.162 0.000 2.075 254 F HA 0.014 4.541 4.527 -0.000 0.000 0.297 254 F C 1.797 177.816 175.800 0.366 0.000 1.113 254 F CA 1.648 59.779 58.000 0.218 0.000 1.218 254 F CB -0.788 38.270 39.000 0.096 0.000 0.984 254 F HN 0.354 nan 8.300 nan 0.000 0.472 255 F N 0.920 121.232 119.950 0.603 0.000 2.163 255 F HA -0.054 4.472 4.527 -0.001 0.000 0.297 255 F C 2.493 178.494 175.800 0.334 0.000 1.094 255 F CA 2.098 60.430 58.000 0.553 0.000 1.290 255 F CB -0.766 38.567 39.000 0.555 0.000 1.017 255 F HN 0.139 nan 8.300 nan 0.000 0.483 256 T N -4.210 110.344 114.554 0.001 0.000 3.004 256 T HA 0.392 4.742 4.350 -0.001 0.000 0.266 256 T C 1.487 176.112 174.700 -0.124 0.000 0.986 256 T CA 0.479 62.273 62.100 -0.511 0.000 0.902 256 T CB 0.191 68.652 68.868 -0.678 0.000 1.118 256 T HN 0.573 nan 8.240 nan 0.000 0.522 257 G N 1.005 109.862 108.800 0.095 0.000 2.157 257 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.248 257 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.248 257 G C -0.128 174.868 174.900 0.160 0.000 0.979 257 G CA 0.018 45.206 45.100 0.147 0.000 0.650 257 G HN 0.758 nan 8.290 nan 0.000 0.529 258 Y N 1.549 121.816 120.300 -0.054 0.000 2.810 258 Y HA 0.384 4.933 4.550 -0.001 0.000 0.332 258 Y C 1.249 176.988 175.900 -0.268 0.000 1.243 258 Y CA 0.309 58.171 58.100 -0.397 0.000 1.537 258 Y CB 0.715 38.974 38.460 -0.335 0.000 1.265 258 Y HN 0.033 nan 8.280 nan 0.000 0.572 259 K N 4.121 124.145 120.400 -0.627 0.000 2.402 259 K HA 0.360 4.680 4.320 -0.001 0.000 0.204 259 K C 0.306 176.485 176.600 -0.702 0.000 1.056 259 K CA 0.636 56.625 56.287 -0.496 0.000 1.069 259 K CB 0.414 32.767 32.500 -0.245 0.000 0.888 259 K HN 0.959 nan 8.250 nan 0.000 0.546 260 G N 0.464 108.432 108.800 -1.386 0.000 2.381 260 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.672 260 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.672 260 G C -1.156 173.485 174.900 -0.432 0.000 1.324 260 G CA -0.992 43.515 45.100 -0.987 0.000 0.975 260 G HN -0.096 nan 8.290 nan 0.000 0.593 261 T N 0.591 115.083 114.554 -0.102 0.000 2.848 261 T HA 0.649 4.999 4.350 -0.001 0.000 0.285 261 T C 0.193 174.930 174.700 0.061 0.000 0.995 261 T CA -0.320 61.820 62.100 0.066 0.000 0.970 261 T CB 1.228 70.196 68.868 0.167 0.000 0.976 261 T HN 0.605 nan 8.240 nan 0.000 0.441 262 I N 2.626 123.247 120.570 0.084 0.000 2.336 262 I HA 0.351 4.520 4.170 -0.001 0.000 0.292 262 I C 0.252 176.424 176.117 0.092 0.000 0.991 262 I CA -0.590 60.776 61.300 0.110 0.000 1.227 262 I CB 1.613 39.694 38.000 0.135 0.000 1.366 262 I HN 0.475 nan 8.210 nan 0.000 0.466 263 T N 7.243 121.850 114.554 0.088 0.000 2.758 263 T HA 0.528 4.878 4.350 -0.001 0.000 0.285 263 T C -0.347 174.392 174.700 0.064 0.000 0.981 263 T CA -0.454 61.688 62.100 0.070 0.000 0.965 263 T CB 0.802 69.709 68.868 0.064 0.000 0.927 263 T HN 0.112 nan 8.240 nan 0.000 0.448 264 L N 3.696 124.945 121.223 0.044 0.000 2.295 264 L HA 0.570 4.910 4.340 -0.001 0.000 0.285 264 L C 0.530 177.418 176.870 0.031 0.000 1.035 264 L CA -0.081 54.778 54.840 0.031 0.000 0.806 264 L CB 1.492 43.549 42.059 -0.004 0.000 1.214 264 L HN 0.615 nan 8.230 nan 0.000 0.426 265 T N 1.063 115.637 114.554 0.034 0.000 2.928 265 T HA 0.220 4.569 4.350 -0.001 0.000 0.296 265 T C -1.029 173.688 174.700 0.028 0.000 1.000 265 T CA -0.610 61.510 62.100 0.032 0.000 0.989 265 T CB 1.428 70.318 68.868 0.037 0.000 1.005 265 T HN 0.472 nan 8.240 nan 0.000 0.442 266 D N 2.478 122.892 120.400 0.023 0.000 2.339 266 D HA 0.137 4.776 4.640 -0.001 0.000 0.241 266 D C 1.449 177.762 176.300 0.022 0.000 1.183 266 D CA -0.497 53.515 54.000 0.020 0.000 0.859 266 D CB 0.630 41.439 40.800 0.016 0.000 1.067 266 D HN 0.482 nan 8.370 nan 0.000 0.484 267 N N 3.642 122.356 118.700 0.022 0.000 2.626 267 N HA -0.131 4.608 4.740 -0.001 0.000 0.193 267 N C 0.286 175.807 175.510 0.019 0.000 1.213 267 N CA 0.647 53.710 53.050 0.021 0.000 0.914 267 N CB 0.228 38.728 38.487 0.021 0.000 0.994 267 N HN 0.457 nan 8.380 nan 0.000 0.447 268 K N -1.078 119.333 120.400 0.018 0.000 2.544 268 K HA 0.073 4.392 4.320 -0.001 0.000 0.213 268 K C 1.086 177.696 176.600 0.016 0.000 1.392 268 K CA 0.722 57.018 56.287 0.016 0.000 0.980 268 K CB 0.798 33.306 32.500 0.013 0.000 1.177 268 K HN 0.305 nan 8.250 nan 0.000 0.570 269 T N -2.882 111.683 114.554 0.018 0.000 2.985 269 T HA 0.143 4.493 4.350 -0.001 0.000 0.254 269 T C 0.853 175.568 174.700 0.025 0.000 1.021 269 T CA 0.294 62.406 62.100 0.020 0.000 0.957 269 T CB 0.379 69.257 68.868 0.017 0.000 1.047 269 T HN -0.055 nan 8.240 nan 0.000 0.511 270 S N 0.253 115.969 115.700 0.026 0.000 2.929 270 S HA -0.147 4.322 4.470 -0.001 0.000 0.271 270 S C 0.758 175.380 174.600 0.038 0.000 1.295 270 S CA 0.394 58.612 58.200 0.032 0.000 1.277 270 S CB -2.171 61.049 63.200 0.033 0.000 1.557 270 S HN 1.367 nan 8.310 nan 0.000 0.666 271 A N 0.684 123.524 122.820 0.033 0.000 2.498 271 A HA 0.489 4.808 4.320 -0.001 0.000 0.239 271 A C 0.417 178.023 177.584 0.036 0.000 1.068 271 A CA 0.549 52.608 52.037 0.036 0.000 0.766 271 A CB 0.263 19.276 19.000 0.021 0.000 1.003 271 A HN 0.499 nan 8.150 nan 0.000 0.497 272 Q N -0.536 119.293 119.800 0.047 0.000 2.416 272 Q HA 0.699 5.039 4.340 -0.001 0.000 0.281 272 Q C -0.997 175.033 176.000 0.050 0.000 1.067 272 Q CA -0.671 55.160 55.803 0.046 0.000 0.809 272 Q CB 2.604 31.375 28.738 0.055 0.000 1.418 272 Q HN 1.177 nan 8.270 nan 0.000 0.411 273 A N 0.650 123.494 122.820 0.040 0.000 2.589 273 A HA 0.769 5.088 4.320 -0.001 0.000 0.296 273 A C -0.968 176.642 177.584 0.044 0.000 1.062 273 A CA -0.638 51.424 52.037 0.042 0.000 0.686 273 A CB 1.726 20.733 19.000 0.011 0.000 1.282 273 A HN 0.627 nan 8.150 nan 0.000 0.404 274 T N -0.679 113.912 114.554 0.061 0.000 2.885 274 T HA 0.793 5.142 4.350 -0.001 0.000 0.285 274 T C -0.517 174.232 174.700 0.082 0.000 1.019 274 T CA -0.494 61.648 62.100 0.071 0.000 1.010 274 T CB 0.986 69.901 68.868 0.079 0.000 1.022 274 T HN 0.548 nan 8.240 nan 0.000 0.466 275 I N 2.162 122.788 120.570 0.094 0.000 2.468 275 I HA 0.288 4.458 4.170 -0.001 0.000 0.284 275 I C -0.255 175.941 176.117 0.132 0.000 1.038 275 I CA -0.799 60.574 61.300 0.122 0.000 1.083 275 I CB 1.966 40.051 38.000 0.142 0.000 1.223 275 I HN 0.600 nan 8.210 nan 0.000 0.443 276 Q N 4.869 124.765 119.800 0.160 0.000 2.245 276 Q HA 0.675 5.015 4.340 -0.001 0.000 0.256 276 Q C -1.022 175.061 176.000 0.138 0.000 0.942 276 Q CA -0.783 55.118 55.803 0.164 0.000 0.896 276 Q CB 3.220 32.130 28.738 0.287 0.000 1.272 276 Q HN 0.392 nan 8.270 nan 0.000 0.442 277 V N 2.725 122.612 119.914 -0.046 0.000 2.604 277 V HA 0.461 4.581 4.120 -0.001 0.000 0.305 277 V C -1.348 174.614 176.094 -0.220 0.000 1.043 277 V CA -0.791 61.511 62.300 0.003 0.000 0.888 277 V CB 1.009 32.816 31.823 -0.026 0.000 0.995 277 V HN 0.630 nan 8.190 nan 0.000 0.429 278 Y N 1.627 122.014 120.300 0.145 0.000 2.406 278 Y HA 0.663 5.213 4.550 -0.001 0.000 0.340 278 Y C 0.373 176.344 175.900 0.117 0.000 0.975 278 Y CA -0.829 57.329 58.100 0.095 0.000 1.056 278 Y CB 2.470 40.941 38.460 0.017 0.000 1.210 278 Y HN 0.680 nan 8.280 nan 0.000 0.448 279 T N 1.340 116.022 114.554 0.214 0.000 2.848 279 T HA 0.571 4.921 4.350 -0.001 0.000 0.285 279 T C -3.056 171.719 174.700 0.125 0.000 0.995 279 T CA -2.613 59.593 62.100 0.177 0.000 0.970 279 T CB 2.113 71.085 68.868 0.174 0.000 0.976 279 T HN 0.265 nan 8.240 nan 0.000 0.441 280 P HA 0.263 nan 4.420 nan 0.000 0.271 280 P C -1.014 176.314 177.300 0.048 0.000 1.216 280 P CA -0.254 62.885 63.100 0.065 0.000 0.776 280 P CB 0.613 32.336 31.700 0.039 0.000 0.881 281 N N 1.120 119.844 118.700 0.039 0.000 2.697 281 N HA 0.231 4.971 4.740 -0.001 0.000 0.272 281 N C 0.784 176.233 175.510 -0.101 0.000 1.381 281 N CA -0.989 52.055 53.050 -0.009 0.000 0.797 281 N CB 0.339 38.859 38.487 0.055 0.000 1.523 281 N HN 0.209 nan 8.380 nan 0.000 0.518 282 I N -0.761 119.640 120.570 -0.281 0.000 2.423 282 I HA -0.218 3.952 4.170 -0.001 0.000 0.254 282 I C 0.492 176.326 176.117 -0.472 0.000 1.151 282 I CA 1.516 62.559 61.300 -0.430 0.000 1.421 282 I CB -0.068 37.557 38.000 -0.624 0.000 1.079 282 I HN 0.490 nan 8.210 nan 0.000 0.431 283 F N 0.243 120.089 119.950 -0.174 0.000 2.179 283 F HA -0.103 4.424 4.527 -0.000 0.000 0.292 283 F C 2.934 178.741 175.800 0.011 0.000 1.089 283 F CA 1.125 58.983 58.000 -0.237 0.000 1.295 283 F CB -1.190 37.290 39.000 -0.866 0.000 1.041 283 F HN 0.110 nan 8.300 nan 0.000 0.487 284 S N 0.375 116.193 115.700 0.197 0.000 2.402 284 S HA -0.151 4.318 4.470 -0.001 0.000 0.229 284 S C 1.826 176.563 174.600 0.227 0.000 1.021 284 S CA 0.802 59.147 58.200 0.242 0.000 0.974 284 S CB -0.601 62.696 63.200 0.163 0.000 0.800 284 S HN 0.346 nan 8.310 nan 0.000 0.484 285 K N -0.133 120.351 120.400 0.139 0.000 2.211 285 K HA -0.136 4.183 4.320 -0.001 0.000 0.204 285 K C 1.665 178.343 176.600 0.129 0.000 1.047 285 K CA 1.395 57.742 56.287 0.100 0.000 0.935 285 K CB -0.316 32.214 32.500 0.050 0.000 0.728 285 K HN 0.601 nan 8.250 nan 0.000 0.452 286 W N 1.199 122.487 121.300 -0.020 0.000 2.374 286 W HA -0.132 4.528 4.660 -0.001 0.000 0.288 286 W C 1.181 177.644 176.519 -0.093 0.000 1.218 286 W CA 1.303 58.635 57.345 -0.021 0.000 1.245 286 W CB 0.054 29.543 29.460 0.047 0.000 1.126 286 W HN -0.047 nan 8.180 nan 0.000 0.545 287 L N -2.344 118.754 121.223 -0.207 0.000 2.717 287 L HA 0.159 4.499 4.340 -0.001 0.000 0.239 287 L C 0.893 177.145 176.870 -1.031 0.000 1.086 287 L CA 0.023 54.421 54.840 -0.736 0.000 0.897 287 L CB -0.196 41.282 42.059 -0.968 0.000 1.214 287 L HN -0.259 nan 8.230 nan 0.000 0.508 288 F N 0.269 120.042 119.950 -0.294 0.000 2.683 288 F HA 0.523 5.050 4.527 -0.001 0.000 0.306 288 F C 1.256 176.942 175.800 -0.190 0.000 1.102 288 F CA -0.094 57.722 58.000 -0.306 0.000 1.244 288 F CB 0.490 39.269 39.000 -0.369 0.000 1.029 288 F HN 0.027 nan 8.300 nan 0.000 0.545 289 G N 1.100 109.877 108.800 -0.039 0.000 2.796 289 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.571 289 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.571 289 G C 0.159 175.061 174.900 0.004 0.000 1.370 289 G CA -0.522 44.562 45.100 -0.027 0.000 0.856 289 G HN 0.366 nan 8.290 nan 0.000 0.538 290 E N 0.243 120.437 120.200 -0.010 0.000 2.465 290 E HA 0.140 4.490 4.350 -0.001 0.000 0.195 290 E C 0.704 177.293 176.600 -0.017 0.000 1.028 290 E CA 0.168 56.563 56.400 -0.008 0.000 0.899 290 E CB 0.350 30.042 29.700 -0.013 0.000 1.032 290 E HN 0.512 nan 8.360 nan 0.000 0.468 291 Q N 1.561 121.346 119.800 -0.025 0.000 2.306 291 Q HA 0.330 4.669 4.340 -0.001 0.000 0.265 291 Q C -2.421 173.557 176.000 -0.037 0.000 1.022 291 Q CA -2.392 53.383 55.803 -0.047 0.000 0.853 291 Q CB 1.778 30.476 28.738 -0.066 0.000 1.327 291 Q HN -0.026 nan 8.270 nan 0.000 0.449 292 P HA 0.162 nan 4.420 nan 0.000 0.274 292 P C -1.034 176.254 177.300 -0.020 0.000 1.237 292 P CA -0.189 62.898 63.100 -0.022 0.000 0.793 292 P CB 0.977 32.568 31.700 -0.181 0.000 0.977 293 R N 0.032 120.603 120.500 0.119 0.000 2.698 293 R HA 0.653 4.993 4.340 -0.001 0.000 0.275 293 R C -1.262 175.184 176.300 0.243 0.000 1.001 293 R CA -1.007 55.154 56.100 0.101 0.000 0.896 293 R CB 2.268 32.585 30.300 0.028 0.000 1.218 293 R HN 0.172 nan 8.270 nan 0.000 0.462 294 V N 4.007 123.999 119.914 0.130 0.000 2.483 294 V HA 0.492 4.612 4.120 -0.001 0.000 0.297 294 V C -0.539 175.600 176.094 0.075 0.000 1.027 294 V CA -0.607 61.788 62.300 0.158 0.000 0.855 294 V CB 1.879 33.757 31.823 0.091 0.000 0.995 294 V HN 0.601 nan 8.190 nan 0.000 0.424 295 I N 6.016 126.674 120.570 0.145 0.000 2.389 295 I HA 0.526 4.695 4.170 -0.001 0.000 0.288 295 I C -0.703 175.483 176.117 0.114 0.000 0.999 295 I CA -0.355 61.005 61.300 0.100 0.000 1.129 295 I CB 1.736 39.809 38.000 0.122 0.000 1.288 295 I HN 0.422 nan 8.210 nan 0.000 0.444 296 I N 6.438 127.074 120.570 0.110 0.000 2.406 296 I HA 0.381 4.551 4.170 -0.001 0.000 0.290 296 I C -0.596 175.613 176.117 0.153 0.000 0.999 296 I CA -0.486 60.900 61.300 0.144 0.000 1.124 296 I CB 1.597 39.695 38.000 0.163 0.000 1.289 296 I HN 0.525 nan 8.210 nan 0.000 0.441 297 Q N 7.632 127.498 119.800 0.111 0.000 2.323 297 Q HA 0.449 4.788 4.340 -0.001 0.000 0.271 297 Q C -2.615 173.446 176.000 0.102 0.000 1.048 297 Q CA -1.883 53.971 55.803 0.085 0.000 0.792 297 Q CB 2.985 31.765 28.738 0.070 0.000 1.280 297 Q HN 0.330 nan 8.270 nan 0.000 0.441 298 P HA 0.108 nan 4.420 nan 0.000 0.278 298 P C -0.242 177.189 177.300 0.218 0.000 1.238 298 P CA 0.000 63.171 63.100 0.119 0.000 0.794 298 P CB 1.126 32.819 31.700 -0.013 0.000 0.955 299 G N 1.530 110.441 108.800 0.185 0.000 2.588 299 G HA2 0.059 4.018 3.960 -0.001 0.000 0.278 299 G HA3 0.059 4.018 3.960 -0.001 0.000 0.278 299 G C 0.731 175.787 174.900 0.259 0.000 1.307 299 G CA -0.309 44.898 45.100 0.179 0.000 1.016 299 G HN 0.495 nan 8.290 nan 0.000 0.503 300 Q N -0.865 119.023 119.800 0.147 0.000 2.187 300 Q HA -0.002 4.337 4.340 -0.001 0.000 0.199 300 Q C 1.627 177.707 176.000 0.132 0.000 0.957 300 Q CA 1.027 56.883 55.803 0.088 0.000 0.857 300 Q CB -0.356 28.404 28.738 0.037 0.000 0.929 300 Q HN 0.674 nan 8.270 nan 0.000 0.453 301 T N 0.827 115.455 114.554 0.125 0.000 2.906 301 T HA 0.060 4.410 4.350 -0.001 0.000 0.320 301 T C 0.128 174.912 174.700 0.140 0.000 1.088 301 T CA -0.744 61.420 62.100 0.107 0.000 1.120 301 T CB 0.580 69.494 68.868 0.077 0.000 1.000 301 T HN 0.191 nan 8.240 nan 0.000 0.550 302 K N 0.982 121.445 120.400 0.105 0.000 2.469 302 K HA 0.060 4.380 4.320 -0.001 0.000 0.274 302 K C 0.242 176.884 176.600 0.070 0.000 0.983 302 K CA -0.001 56.346 56.287 0.099 0.000 0.974 302 K CB 0.148 32.688 32.500 0.068 0.000 0.913 302 K HN 0.861 nan 8.250 nan 0.000 0.493 303 E N 0.006 120.236 120.200 0.049 0.000 3.916 303 E HA -0.249 4.101 4.350 -0.001 0.000 0.331 303 E C 0.782 177.381 176.600 -0.001 0.000 0.729 303 E CA 1.043 57.452 56.400 0.014 0.000 1.222 303 E CB -1.555 28.155 29.700 0.017 0.000 1.633 303 E HN 0.750 nan 8.360 nan 0.000 0.437 304 S N 0.190 115.901 115.700 0.018 0.000 2.383 304 S HA -0.059 4.411 4.470 -0.001 0.000 0.227 304 S C 1.758 176.312 174.600 -0.075 0.000 1.026 304 S CA 1.124 59.331 58.200 0.011 0.000 0.981 304 S CB -0.073 63.188 63.200 0.101 0.000 0.818 304 S HN 0.392 nan 8.310 nan 0.000 0.472 305 I N 1.783 122.216 120.570 -0.229 0.000 2.208 305 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 305 I C 1.539 177.609 176.117 -0.079 0.000 1.097 305 I CA 1.604 62.730 61.300 -0.290 0.000 1.363 305 I CB -0.142 37.562 38.000 -0.492 0.000 1.051 305 I HN 0.185 nan 8.210 nan 0.000 0.413 306 D N 0.484 120.847 120.400 -0.061 0.000 2.144 306 D HA -0.170 4.469 4.640 -0.001 0.000 0.200 306 D C 2.013 178.296 176.300 -0.028 0.000 0.978 306 D CA 1.074 55.058 54.000 -0.028 0.000 0.833 306 D CB -0.192 40.592 40.800 -0.026 0.000 0.961 306 D HN 0.322 nan 8.370 nan 0.000 0.470 307 L N 1.279 122.483 121.223 -0.032 0.000 2.017 307 L HA -0.061 4.278 4.340 -0.001 0.000 0.208 307 L C 2.198 179.029 176.870 -0.065 0.000 1.073 307 L CA 1.736 56.548 54.840 -0.046 0.000 0.745 307 L CB -0.759 41.281 42.059 -0.032 0.000 0.894 307 L HN -0.057 nan 8.230 nan 0.000 0.432 308 A N -0.463 122.351 122.820 -0.009 0.000 1.902 308 A HA -0.070 4.249 4.320 -0.001 0.000 0.217 308 A C 2.446 180.032 177.584 0.002 0.000 1.181 308 A CA 1.758 53.822 52.037 0.045 0.000 0.623 308 A CB -1.185 17.926 19.000 0.186 0.000 0.818 308 A HN 0.579 nan 8.150 nan 0.000 0.443 309 A N -0.181 122.660 122.820 0.034 0.000 1.933 309 A HA -0.159 4.160 4.320 -0.001 0.000 0.218 309 A C 2.107 179.631 177.584 -0.100 0.000 1.175 309 A CA 1.813 53.807 52.037 -0.071 0.000 0.628 309 A CB -0.406 18.637 19.000 0.072 0.000 0.814 309 A HN 0.553 nan 8.150 nan 0.000 0.444 310 K N -0.328 120.018 120.400 -0.090 0.000 2.057 310 K HA -0.040 4.280 4.320 -0.001 0.000 0.207 310 K C 2.347 178.863 176.600 -0.140 0.000 1.049 310 K CA 1.090 57.319 56.287 -0.097 0.000 0.931 310 K CB -0.323 32.126 32.500 -0.084 0.000 0.714 310 K HN 0.435 nan 8.250 nan 0.000 0.440 311 A N 1.603 124.252 122.820 -0.284 0.000 1.877 311 A HA -0.133 4.187 4.320 -0.001 0.000 0.216 311 A C 2.394 179.901 177.584 -0.128 0.000 1.186 311 A CA 1.917 53.590 52.037 -0.607 0.000 0.620 311 A CB -0.758 17.710 19.000 -0.886 0.000 0.822 311 A HN 0.336 nan 8.150 nan 0.000 0.443 312 A N -0.247 122.527 122.820 -0.077 0.000 1.902 312 A HA 0.175 4.495 4.320 -0.001 0.000 0.217 312 A C 2.436 180.198 177.584 0.297 0.000 1.181 312 A CA 2.012 54.078 52.037 0.048 0.000 0.623 312 A CB -0.923 17.813 19.000 -0.440 0.000 0.818 312 A HN 1.104 nan 8.150 nan 0.000 0.443 313 A N -0.533 122.379 122.820 0.154 0.000 2.066 313 A HA -0.080 4.239 4.320 -0.001 0.000 0.218 313 A C 1.555 179.200 177.584 0.103 0.000 1.157 313 A CA 1.530 53.586 52.037 0.032 0.000 0.670 313 A CB -0.404 18.471 19.000 -0.208 0.000 0.804 313 A HN 0.415 nan 8.150 nan 0.000 0.453 314 D N -1.018 119.482 120.400 0.165 0.000 2.312 314 D HA 0.039 4.678 4.640 -0.001 0.000 0.211 314 D C -0.141 176.233 176.300 0.123 0.000 0.964 314 D CA 0.403 54.487 54.000 0.140 0.000 0.877 314 D CB -0.139 40.795 40.800 0.225 0.000 0.924 314 D HN 0.406 nan 8.370 nan 0.000 0.515 315 F N 0.382 120.421 119.950 0.148 0.000 2.429 315 F HA 0.083 4.609 4.527 -0.001 0.000 0.348 315 F C 1.950 177.801 175.800 0.086 0.000 1.109 315 F CA -0.184 57.894 58.000 0.129 0.000 1.232 315 F CB 1.207 40.293 39.000 0.145 0.000 1.157 315 F HN -0.292 nan 8.300 nan 0.000 0.564 316 S N 0.246 116.094 115.700 0.245 0.000 2.414 316 S HA -0.057 4.413 4.470 -0.001 0.000 0.227 316 S C 0.736 175.435 174.600 0.165 0.000 1.022 316 S CA 0.224 58.516 58.200 0.153 0.000 0.958 316 S CB -0.083 63.176 63.200 0.099 0.000 0.797 316 S HN 0.538 nan 8.310 nan 0.000 0.493 317 S N 3.187 119.014 115.700 0.212 0.000 2.572 317 S HA 0.200 4.670 4.470 -0.001 0.000 0.279 317 S C -2.101 172.562 174.600 0.105 0.000 1.341 317 S CA -0.869 57.407 58.200 0.127 0.000 1.043 317 S CB 0.497 63.754 63.200 0.095 0.000 0.887 317 S HN 0.315 nan 8.310 nan 0.000 0.516 318 P HA 0.235 nan 4.420 nan 0.000 0.276 318 P C -0.902 176.356 177.300 -0.071 0.000 1.261 318 P CA -0.496 62.641 63.100 0.061 0.000 0.800 318 P CB 0.533 32.265 31.700 0.055 0.000 1.066 319 V N 2.263 122.080 119.914 -0.161 0.000 2.406 319 V HA 0.073 4.192 4.120 -0.001 0.000 0.272 319 V C 1.841 177.705 176.094 -0.384 0.000 1.043 319 V CA 0.113 62.145 62.300 -0.448 0.000 0.915 319 V CB 0.731 31.963 31.823 -0.986 0.000 0.988 319 V HN 0.619 nan 8.190 nan 0.000 0.466 320 K N 4.959 125.173 120.400 -0.310 0.000 2.103 320 K HA 0.030 4.349 4.320 -0.001 0.000 0.204 320 K C 0.760 177.233 176.600 -0.213 0.000 1.052 320 K CA 1.227 57.392 56.287 -0.202 0.000 0.945 320 K CB 0.120 32.526 32.500 -0.156 0.000 0.722 320 K HN 0.718 nan 8.250 nan 0.000 0.443 321 N N -0.952 117.548 118.700 -0.333 0.000 2.331 321 N HA 0.193 4.933 4.740 -0.001 0.000 0.280 321 N C -1.678 173.594 175.510 -0.397 0.000 1.155 321 N CA -0.517 52.389 53.050 -0.240 0.000 0.822 321 N CB 0.873 39.292 38.487 -0.114 0.000 1.619 321 N HN -0.103 nan 8.380 nan 0.000 0.476 322 F N 1.379 121.284 119.950 -0.074 0.000 2.507 322 F HA 0.494 5.020 4.527 -0.001 0.000 0.325 322 F C 0.414 176.149 175.800 -0.109 0.000 1.116 322 F CA -0.629 57.304 58.000 -0.111 0.000 0.930 322 F CB 1.956 40.905 39.000 -0.084 0.000 1.146 322 F HN 0.212 nan 8.300 nan 0.000 0.447 323 K N 2.036 122.448 120.400 0.020 0.000 2.501 323 K HA 0.795 5.114 4.320 -0.001 0.000 0.252 323 K C -0.866 175.715 176.600 -0.031 0.000 0.934 323 K CA -0.795 55.489 56.287 -0.003 0.000 0.797 323 K CB 1.960 34.449 32.500 -0.019 0.000 1.270 323 K HN 0.756 nan 8.250 nan 0.000 0.431 324 A N 1.758 124.570 122.820 -0.014 0.000 2.507 324 A HA 0.224 4.543 4.320 -0.001 0.000 0.235 324 A C 0.306 177.895 177.584 0.009 0.000 1.070 324 A CA 0.389 52.422 52.037 -0.006 0.000 0.768 324 A CB -0.043 18.947 19.000 -0.016 0.000 1.011 324 A HN 0.801 nan 8.150 nan 0.000 0.502 325 T N -1.622 112.958 114.554 0.044 0.000 2.922 325 T HA 0.388 4.737 4.350 -0.001 0.000 0.281 325 T C 0.787 175.526 174.700 0.066 0.000 1.005 325 T CA 0.043 62.187 62.100 0.074 0.000 0.982 325 T CB 0.386 69.334 68.868 0.133 0.000 1.158 325 T HN 0.564 nan 8.240 nan 0.000 0.566 326 Y N 0.625 120.897 120.300 -0.048 0.000 2.256 326 Y HA -0.077 4.472 4.550 -0.001 0.000 0.288 326 Y C 1.810 177.632 175.900 -0.130 0.000 1.155 326 Y CA 1.931 59.994 58.100 -0.061 0.000 1.203 326 Y CB -0.260 38.188 38.460 -0.020 0.000 0.980 326 Y HN 0.671 nan 8.280 nan 0.000 0.530 327 D N -2.263 118.011 120.400 -0.211 0.000 2.338 327 D HA -0.015 4.625 4.640 -0.001 0.000 0.208 327 D C -0.576 175.354 176.300 -0.616 0.000 0.997 327 D CA 0.517 54.201 54.000 -0.525 0.000 0.880 327 D CB 0.152 40.493 40.800 -0.766 0.000 0.980 327 D HN 0.181 nan 8.370 nan 0.000 0.509 328 Y N 1.685 121.960 120.300 -0.041 0.000 2.364 328 Y HA 0.296 4.846 4.550 -0.001 0.000 0.340 328 Y C 0.584 176.448 175.900 -0.060 0.000 0.975 328 Y CA -1.080 56.993 58.100 -0.045 0.000 1.089 328 Y CB 1.083 39.525 38.460 -0.031 0.000 1.192 328 Y HN -0.290 nan 8.280 nan 0.000 0.454 329 E N 1.305 121.560 120.200 0.092 0.000 2.390 329 E HA 0.034 4.383 4.350 -0.001 0.000 0.261 329 E C 0.691 177.306 176.600 0.024 0.000 1.076 329 E CA -0.194 56.221 56.400 0.024 0.000 0.905 329 E CB 1.748 31.450 29.700 0.004 0.000 0.984 329 E HN 0.589 nan 8.360 nan 0.000 0.427 330 V N 3.537 123.448 119.914 -0.006 0.000 2.392 330 V HA -0.199 3.921 4.120 -0.001 0.000 0.249 330 V C 1.821 177.889 176.094 -0.044 0.000 1.059 330 V CA 2.667 64.955 62.300 -0.020 0.000 1.051 330 V CB -0.665 31.150 31.823 -0.014 0.000 0.658 330 V HN 0.908 nan 8.190 nan 0.000 0.455 331 G N -0.928 107.849 108.800 -0.038 0.000 2.422 331 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.218 331 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.218 331 G C 1.299 176.180 174.900 -0.032 0.000 1.146 331 G CA 0.943 46.013 45.100 -0.050 0.000 0.769 331 G HN 0.569 nan 8.290 nan 0.000 0.547 332 D N 0.418 120.816 120.400 -0.003 0.000 2.178 332 D HA -0.026 4.614 4.640 -0.001 0.000 0.202 332 D C 2.647 178.953 176.300 0.010 0.000 0.974 332 D CA 0.381 54.386 54.000 0.009 0.000 0.841 332 D CB -0.032 40.792 40.800 0.040 0.000 0.953 332 D HN 0.305 nan 8.370 nan 0.000 0.478 333 L N 0.475 121.699 121.223 0.002 0.000 2.056 333 L HA -0.097 4.242 4.340 -0.001 0.000 0.207 333 L C 2.555 179.551 176.870 0.209 0.000 1.078 333 L CA 0.672 55.541 54.840 0.049 0.000 0.749 333 L CB -0.253 41.710 42.059 -0.159 0.000 0.901 333 L HN -0.026 nan 8.230 nan 0.000 0.433 334 I N -0.255 120.307 120.570 -0.014 0.000 2.202 334 I HA -0.282 3.888 4.170 -0.001 0.000 0.242 334 I C 2.551 178.668 176.117 0.001 0.000 1.091 334 I CA 1.381 62.562 61.300 -0.198 0.000 1.368 334 I CB -0.227 37.501 38.000 -0.455 0.000 1.058 334 I HN 0.186 nan 8.210 nan 0.000 0.410 335 K N 0.791 121.191 120.400 -0.000 0.000 2.057 335 K HA -0.132 4.187 4.320 -0.001 0.000 0.207 335 K C 2.265 178.897 176.600 0.054 0.000 1.049 335 K CA 1.466 57.763 56.287 0.016 0.000 0.931 335 K CB -0.254 32.246 32.500 -0.001 0.000 0.714 335 K HN 0.304 nan 8.250 nan 0.000 0.440 336 A N 0.777 123.651 122.820 0.090 0.000 1.902 336 A HA -0.212 4.108 4.320 -0.001 0.000 0.217 336 A C 2.076 179.734 177.584 0.123 0.000 1.181 336 A CA 1.348 53.439 52.037 0.091 0.000 0.623 336 A CB -0.760 18.301 19.000 0.100 0.000 0.818 336 A HN 0.434 nan 8.150 nan 0.000 0.443 337 Y N 1.102 121.451 120.300 0.082 0.000 2.145 337 Y HA -0.208 4.342 4.550 -0.001 0.000 0.286 337 Y C 1.831 177.745 175.900 0.024 0.000 1.145 337 Y CA 2.076 60.198 58.100 0.037 0.000 1.148 337 Y CB -0.230 38.334 38.460 0.174 0.000 0.981 337 Y HN 0.336 nan 8.280 nan 0.000 0.507 338 D N -0.074 120.366 120.400 0.067 0.000 2.144 338 D HA -0.177 4.463 4.640 -0.001 0.000 0.199 338 D C 1.711 177.955 176.300 -0.094 0.000 0.984 338 D CA 1.248 55.217 54.000 -0.052 0.000 0.834 338 D CB -0.352 40.459 40.800 0.018 0.000 0.955 338 D HN 0.412 nan 8.370 nan 0.000 0.465 339 N N 0.493 119.161 118.700 -0.053 0.000 2.188 339 N HA -0.110 4.629 4.740 -0.001 0.000 0.184 339 N C 1.772 177.232 175.510 -0.083 0.000 1.018 339 N CA 0.702 53.720 53.050 -0.053 0.000 0.858 339 N CB -0.160 38.312 38.487 -0.026 0.000 0.989 339 N HN 0.224 nan 8.380 nan 0.000 0.426 340 Q N 0.884 120.615 119.800 -0.115 0.000 2.119 340 Q HA 0.002 4.341 4.340 -0.001 0.000 0.201 340 Q C 1.750 177.647 176.000 -0.173 0.000 0.972 340 Q CA 0.894 56.617 55.803 -0.132 0.000 0.847 340 Q CB -0.084 28.570 28.738 -0.141 0.000 0.903 340 Q HN 0.265 nan 8.270 nan 0.000 0.433 341 K N 1.010 121.249 120.400 -0.269 0.000 2.097 341 K HA -0.070 4.250 4.320 -0.001 0.000 0.205 341 K C 1.961 178.483 176.600 -0.129 0.000 1.050 341 K CA 0.897 57.040 56.287 -0.241 0.000 0.938 341 K CB -0.057 32.246 32.500 -0.329 0.000 0.718 341 K HN 0.202 nan 8.250 nan 0.000 0.442 342 K N 0.640 120.976 120.400 -0.106 0.000 2.097 342 K HA -0.122 4.197 4.320 -0.001 0.000 0.206 342 K C 2.083 178.651 176.600 -0.053 0.000 1.049 342 K CA 0.728 56.976 56.287 -0.064 0.000 0.933 342 K CB -0.201 32.269 32.500 -0.050 0.000 0.717 342 K HN -0.033 nan 8.250 nan 0.000 0.442 343 L N 1.625 122.812 121.223 -0.059 0.000 2.017 343 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 343 L C 1.892 178.737 176.870 -0.042 0.000 1.073 343 L CA 1.552 56.365 54.840 -0.045 0.000 0.745 343 L CB -0.271 41.760 42.059 -0.046 0.000 0.894 343 L HN 0.120 nan 8.230 nan 0.000 0.432 344 I N -0.960 119.578 120.570 -0.053 0.000 2.226 344 I HA -0.312 3.858 4.170 -0.001 0.000 0.245 344 I C 2.209 178.306 176.117 -0.034 0.000 1.100 344 I CA 1.677 62.951 61.300 -0.042 0.000 1.374 344 I CB -0.696 37.274 38.000 -0.050 0.000 1.057 344 I HN 0.291 nan 8.210 nan 0.000 0.413 345 T N 1.133 115.665 114.554 -0.037 0.000 2.746 345 T HA -0.125 4.225 4.350 -0.001 0.000 0.267 345 T C 1.880 176.567 174.700 -0.021 0.000 1.039 345 T CA 1.407 63.491 62.100 -0.027 0.000 1.142 345 T CB -0.233 68.618 68.868 -0.028 0.000 0.866 345 T HN 0.270 nan 8.240 nan 0.000 0.444 346 I N 0.797 121.353 120.570 -0.023 0.000 2.439 346 I HA -0.100 4.070 4.170 -0.001 0.000 0.251 346 I C 2.511 178.618 176.117 -0.016 0.000 1.139 346 I CA 1.161 62.450 61.300 -0.018 0.000 1.438 346 I CB -0.389 37.600 38.000 -0.019 0.000 1.085 346 I HN 0.320 nan 8.210 nan 0.000 0.427 347 E N 0.799 120.988 120.200 -0.018 0.000 2.106 347 E HA -0.179 4.171 4.350 -0.001 0.000 0.192 347 E C 2.238 178.830 176.600 -0.013 0.000 0.984 347 E CA 0.909 57.299 56.400 -0.016 0.000 0.806 347 E CB -0.022 29.667 29.700 -0.017 0.000 0.750 347 E HN 0.468 nan 8.360 nan 0.000 0.458 348 R N 0.153 120.645 120.500 -0.014 0.000 2.161 348 R HA 0.098 4.438 4.340 -0.001 0.000 0.213 348 R C 1.309 177.604 176.300 -0.009 0.000 1.055 348 R CA 0.608 56.701 56.100 -0.011 0.000 0.996 348 R CB 0.232 30.525 30.300 -0.011 0.000 0.901 348 R HN 0.109 nan 8.270 nan 0.000 0.456 349 N N -0.041 118.653 118.700 -0.010 0.000 2.159 349 N HA 0.174 4.913 4.740 -0.001 0.000 0.217 349 N C -0.112 175.394 175.510 -0.008 0.000 1.223 349 N CA 0.071 53.117 53.050 -0.008 0.000 0.896 349 N CB 1.301 39.784 38.487 -0.008 0.000 1.064 349 N HN -0.035 nan 8.380 nan 0.000 0.518 350 L N -0.147 121.071 121.223 -0.009 0.000 3.033 350 L HA -0.256 4.084 4.340 -0.001 0.000 0.338 350 L C 0.205 177.069 176.870 -0.009 0.000 1.056 350 L CA 0.157 54.992 54.840 -0.009 0.000 1.221 350 L CB -1.081 40.974 42.059 -0.007 0.000 1.085 350 L HN 0.123 nan 8.230 nan 0.000 0.460 351 A N 0.607 123.423 122.820 -0.008 0.000 2.561 351 A HA 0.346 4.665 4.320 -0.001 0.000 0.234 351 A C 0.081 177.660 177.584 -0.007 0.000 1.055 351 A CA -0.015 52.017 52.037 -0.008 0.000 0.756 351 A CB -0.140 18.856 19.000 -0.007 0.000 0.986 351 A HN 0.445 nan 8.150 nan 0.000 0.505 352 L N 2.144 123.362 121.223 -0.008 0.000 2.490 352 L HA 0.007 4.347 4.340 -0.001 0.000 0.274 352 L C 1.737 178.604 176.870 -0.006 0.000 1.201 352 L CA 0.133 54.969 54.840 -0.007 0.000 0.869 352 L CB 0.264 42.319 42.059 -0.007 0.000 1.123 352 L HN 1.058 nan 8.230 nan 0.000 0.484 353 K N 2.884 123.282 120.400 -0.005 0.000 1.995 353 K HA 0.136 4.455 4.320 -0.001 0.000 0.207 353 K C 0.505 177.103 176.600 -0.004 0.000 1.041 353 K CA 1.225 57.510 56.287 -0.004 0.000 0.942 353 K CB 0.255 32.754 32.500 -0.003 0.000 0.731 353 K HN 0.776 nan 8.250 nan 0.000 0.439 354 A N 0.000 122.818 122.820 -0.003 0.000 2.254 354 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 354 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 354 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 354 A HN 0.000 nan 8.150 nan 0.000 0.486