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 1w4c_1_S DATA FIRST_RESID 1 DATA SEQUENCE MIHLYDAKSF AKLRAAQYAA FHTDAPGSWF DHTSGVLESV EDGTPVLAIG DATA SEQUENCE VESGDAIVFD KNAQRIVAYK EKSVKAEDGS VSVVQVENGF MKQGHRGWLV DATA SEQUENCE DLTGELVGCS PVVAEFGGHR YASGMVIVTG KGNSGKTPLV HALGEALGGK DATA SEQUENCE DKYATVRFGE PLSGYNTDFN VFVDDIARAM LQHRVIVIDS LKNVIXXXXX DATA SEQUENCE XXXXXXISRG AFDLLSDIGA MAASRGCVVI ASLNPTSNDD KIVELVKEAS DATA SEQUENCE RSNSTSLVIS TDVDGEWQVL TRTGEGLQRL THTLQTSYGE HSVLTIHTSX DATA SEQUENCE XXXXXQASGK AIQTVIKNDE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.188 176.300 -0.187 0.000 1.140 1 M CA 0.000 55.227 55.300 -0.122 0.000 0.988 1 M CB 0.000 32.494 32.600 -0.177 0.000 1.302 2 I N -0.788 119.653 120.570 -0.216 0.000 2.577 2 I HA 0.639 4.809 4.170 -0.000 0.000 0.300 2 I C -1.074 174.809 176.117 -0.390 0.000 0.990 2 I CA -0.407 60.787 61.300 -0.176 0.000 1.283 2 I CB 1.245 39.195 38.000 -0.083 0.000 1.411 2 I HN 0.580 nan 8.210 nan 0.000 0.515 3 H N 5.385 124.399 119.070 -0.094 0.000 2.690 3 H HA 0.579 5.135 4.556 0.000 0.000 0.368 3 H C -0.905 174.153 175.328 -0.450 0.000 1.150 3 H CA -0.623 55.261 56.048 -0.272 0.000 1.174 3 H CB 2.511 32.086 29.762 -0.312 0.000 1.684 3 H HN 0.511 nan 8.280 nan 0.000 0.538 4 L N 2.478 123.467 121.223 -0.391 0.000 2.331 4 L HA 0.460 4.800 4.340 -0.000 0.000 0.275 4 L C -1.022 175.547 176.870 -0.502 0.000 1.022 4 L CA -0.758 53.890 54.840 -0.321 0.000 0.812 4 L CB 0.927 42.907 42.059 -0.133 0.000 1.257 4 L HN 0.473 nan 8.230 nan 0.000 0.435 5 Y N -0.516 119.841 120.300 0.094 0.000 2.625 5 Y HA 0.475 5.025 4.550 0.000 0.000 0.338 5 Y C -0.795 175.145 175.900 0.068 0.000 1.123 5 Y CA -1.413 56.752 58.100 0.108 0.000 1.046 5 Y CB 1.796 40.356 38.460 0.166 0.000 1.299 5 Y HN 0.660 nan 8.280 nan 0.000 0.464 6 D N -0.821 119.744 120.400 0.276 0.000 2.592 6 D HA 0.603 5.243 4.640 -0.000 0.000 0.263 6 D C 0.554 176.957 176.300 0.172 0.000 1.132 6 D CA -0.441 53.653 54.000 0.156 0.000 0.996 6 D CB 0.964 41.830 40.800 0.109 0.000 1.442 6 D HN 0.612 nan 8.370 nan 0.000 0.486 7 A N 0.248 123.135 122.820 0.113 0.000 1.903 7 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 7 A C 1.796 179.473 177.584 0.154 0.000 1.191 7 A CA 1.977 54.089 52.037 0.125 0.000 0.638 7 A CB -0.841 18.205 19.000 0.077 0.000 0.823 7 A HN 0.578 nan 8.150 nan 0.000 0.451 8 K N -0.012 120.460 120.400 0.119 0.000 2.001 8 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 8 K C 2.490 179.159 176.600 0.115 0.000 1.048 8 K CA 1.691 58.036 56.287 0.098 0.000 0.932 8 K CB -0.280 32.264 32.500 0.073 0.000 0.715 8 K HN 0.680 nan 8.250 nan 0.000 0.437 9 S N 0.877 116.678 115.700 0.168 0.000 2.382 9 S HA -0.168 4.302 4.470 -0.000 0.000 0.228 9 S C 1.933 176.653 174.600 0.201 0.000 1.027 9 S CA 0.812 59.138 58.200 0.211 0.000 0.991 9 S CB -0.578 62.804 63.200 0.302 0.000 0.823 9 S HN 0.280 nan 8.310 nan 0.000 0.469 10 F N 3.175 123.139 119.950 0.024 0.000 2.102 10 F HA 0.117 4.644 4.527 -0.000 0.000 0.298 10 F C 2.572 178.297 175.800 -0.124 0.000 1.105 10 F CA 0.730 58.612 58.000 -0.196 0.000 1.239 10 F CB -0.998 37.893 39.000 -0.181 0.000 0.991 10 F HN 0.273 nan 8.300 nan 0.000 0.474 11 A N 0.180 122.971 122.820 -0.048 0.000 1.940 11 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 11 A C 2.277 179.767 177.584 -0.157 0.000 1.176 11 A CA 1.873 53.833 52.037 -0.127 0.000 0.631 11 A CB -0.675 18.322 19.000 -0.005 0.000 0.814 11 A HN 0.466 nan 8.150 nan 0.000 0.446 12 K N -0.993 119.354 120.400 -0.088 0.000 2.057 12 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 12 K C 1.951 178.490 176.600 -0.101 0.000 1.050 12 K CA 1.273 57.524 56.287 -0.061 0.000 0.935 12 K CB -0.377 32.121 32.500 -0.003 0.000 0.715 12 K HN 0.410 nan 8.250 nan 0.000 0.439 13 L N 1.660 122.785 121.223 -0.164 0.000 2.012 13 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 13 L C 2.161 178.890 176.870 -0.234 0.000 1.073 13 L CA 1.728 56.452 54.840 -0.192 0.000 0.748 13 L CB -0.316 41.561 42.059 -0.304 0.000 0.891 13 L HN 0.040 nan 8.230 nan 0.000 0.431 14 R N -0.076 120.180 120.500 -0.405 0.000 2.091 14 R HA -0.090 4.250 4.340 -0.000 0.000 0.238 14 R C 2.204 178.447 176.300 -0.095 0.000 1.136 14 R CA 1.409 57.326 56.100 -0.304 0.000 0.959 14 R CB -1.188 28.852 30.300 -0.433 0.000 0.856 14 R HN 0.587 nan 8.270 nan 0.000 0.437 15 A N 0.958 123.720 122.820 -0.096 0.000 1.902 15 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 15 A C 2.387 180.012 177.584 0.068 0.000 1.181 15 A CA 1.800 53.825 52.037 -0.020 0.000 0.623 15 A CB -0.539 18.432 19.000 -0.049 0.000 0.818 15 A HN 0.353 nan 8.150 nan 0.000 0.443 16 A N -0.634 122.205 122.820 0.032 0.000 1.902 16 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 16 A C 2.122 179.775 177.584 0.114 0.000 1.181 16 A CA 1.663 53.741 52.037 0.068 0.000 0.623 16 A CB -0.598 18.425 19.000 0.039 0.000 0.818 16 A HN 0.649 nan 8.150 nan 0.000 0.443 17 Q N -1.984 117.865 119.800 0.082 0.000 2.084 17 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 17 Q C 2.018 178.103 176.000 0.142 0.000 0.978 17 Q CA 1.842 57.696 55.803 0.086 0.000 0.844 17 Q CB -0.404 28.347 28.738 0.021 0.000 0.898 17 Q HN 0.814 nan 8.270 nan 0.000 0.426 18 Y N 0.908 121.251 120.300 0.071 0.000 2.165 18 Y HA -0.281 4.269 4.550 -0.000 0.000 0.286 18 Y C 2.235 178.277 175.900 0.237 0.000 1.155 18 Y CA 1.515 59.724 58.100 0.182 0.000 1.164 18 Y CB -0.317 38.217 38.460 0.122 0.000 0.978 18 Y HN 0.106 nan 8.280 nan 0.000 0.513 19 A N 0.189 123.211 122.820 0.337 0.000 1.930 19 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 19 A C 2.374 180.040 177.584 0.136 0.000 1.175 19 A CA 1.477 53.654 52.037 0.235 0.000 0.627 19 A CB -1.415 17.693 19.000 0.180 0.000 0.815 19 A HN 0.576 nan 8.150 nan 0.000 0.443 20 A N -1.712 121.195 122.820 0.144 0.000 2.024 20 A HA -0.041 4.279 4.320 -0.000 0.000 0.220 20 A C 1.899 179.514 177.584 0.051 0.000 1.164 20 A CA 1.756 53.880 52.037 0.145 0.000 0.643 20 A CB -0.504 18.602 19.000 0.177 0.000 0.806 20 A HN 0.758 nan 8.150 nan 0.000 0.451 21 F N -1.753 118.101 119.950 -0.160 0.000 2.490 21 F HA 0.167 4.694 4.527 -0.000 0.000 0.280 21 F C 2.298 177.899 175.800 -0.331 0.000 1.030 21 F CA 0.910 58.728 58.000 -0.304 0.000 1.367 21 F CB 0.015 38.718 39.000 -0.496 0.000 1.131 21 F HN 0.262 nan 8.300 nan 0.000 0.632 22 H N -0.807 118.125 119.070 -0.229 0.000 2.403 22 H HA 0.037 4.593 4.556 -0.000 0.000 0.298 22 H C 1.990 177.224 175.328 -0.157 0.000 1.059 22 H CA 2.048 57.937 56.048 -0.265 0.000 1.363 22 H CB -0.335 29.262 29.762 -0.275 0.000 1.410 22 H HN 0.387 nan 8.280 nan 0.000 0.528 23 T N -2.510 112.074 114.554 0.050 0.000 2.964 23 T HA 0.047 4.397 4.350 -0.000 0.000 0.249 23 T C 0.573 175.280 174.700 0.013 0.000 1.000 23 T CA -0.362 61.764 62.100 0.043 0.000 0.992 23 T CB 0.209 69.135 68.868 0.096 0.000 1.087 23 T HN -0.120 nan 8.240 nan 0.000 0.489 24 D N 2.688 123.099 120.400 0.017 0.000 2.406 24 D HA 0.469 5.109 4.640 -0.000 0.000 0.234 24 D C 0.287 176.589 176.300 0.004 0.000 1.196 24 D CA 0.376 54.394 54.000 0.029 0.000 0.881 24 D CB 0.513 41.356 40.800 0.073 0.000 1.205 24 D HN 0.601 nan 8.370 nan 0.000 0.453 25 A N 2.345 125.178 122.820 0.023 0.000 2.450 25 A HA 0.372 4.692 4.320 -0.000 0.000 0.255 25 A C -2.154 175.446 177.584 0.027 0.000 1.096 25 A CA -1.135 50.913 52.037 0.018 0.000 0.778 25 A CB -0.066 18.951 19.000 0.029 0.000 1.031 25 A HN 0.312 nan 8.150 nan 0.000 0.494 26 P HA 0.164 nan 4.420 nan 0.000 0.260 26 P C 1.087 178.421 177.300 0.057 0.000 1.172 26 P CA 2.115 65.223 63.100 0.012 0.000 0.760 26 P CB 0.472 32.174 31.700 0.004 0.000 0.773 27 G N 2.820 111.673 108.800 0.089 0.000 2.179 27 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.260 27 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.260 27 G C 1.303 176.337 174.900 0.223 0.000 0.977 27 G CA 0.590 45.780 45.100 0.150 0.000 0.641 27 G HN 0.563 nan 8.290 nan 0.000 0.533 28 S N -1.224 114.587 115.700 0.185 0.000 2.383 28 S HA -0.090 4.380 4.470 -0.000 0.000 0.227 28 S C 1.865 176.610 174.600 0.242 0.000 1.026 28 S CA 1.418 59.723 58.200 0.174 0.000 0.981 28 S CB -0.454 62.814 63.200 0.112 0.000 0.818 28 S HN 0.777 nan 8.310 nan 0.000 0.472 29 W N 1.721 123.073 121.300 0.086 0.000 2.358 29 W HA -0.103 4.557 4.660 0.000 0.000 0.303 29 W C 1.860 178.454 176.519 0.126 0.000 1.208 29 W CA 0.927 58.324 57.345 0.087 0.000 1.274 29 W CB -0.756 28.742 29.460 0.064 0.000 1.138 29 W HN 0.377 nan 8.180 nan 0.000 0.515 30 F N 2.302 122.453 119.950 0.335 0.000 2.069 30 F HA -0.260 4.267 4.527 0.000 0.000 0.298 30 F C 2.102 177.961 175.800 0.098 0.000 1.113 30 F CA 2.585 60.702 58.000 0.196 0.000 1.214 30 F CB -0.843 38.230 39.000 0.122 0.000 0.978 30 F HN -0.280 nan 8.300 nan 0.000 0.474 31 D N -0.894 119.574 120.400 0.112 0.000 2.123 31 D HA -0.251 4.389 4.640 -0.000 0.000 0.196 31 D C 2.328 178.555 176.300 -0.123 0.000 0.992 31 D CA 1.668 55.646 54.000 -0.037 0.000 0.833 31 D CB -0.788 40.061 40.800 0.081 0.000 0.954 31 D HN 0.498 nan 8.370 nan 0.000 0.455 32 H N 0.461 119.442 119.070 -0.148 0.000 2.321 32 H HA -0.112 4.444 4.556 0.000 0.000 0.300 32 H C 1.911 177.071 175.328 -0.280 0.000 1.087 32 H CA 2.364 58.281 56.048 -0.218 0.000 1.319 32 H CB 0.128 29.719 29.762 -0.285 0.000 1.379 32 H HN 0.232 nan 8.280 nan 0.000 0.501 33 T N -1.932 112.417 114.554 -0.342 0.000 2.915 33 T HA -0.055 4.295 4.350 -0.000 0.000 0.269 33 T C 2.323 176.747 174.700 -0.461 0.000 1.071 33 T CA 1.200 63.048 62.100 -0.420 0.000 1.132 33 T CB -0.480 68.215 68.868 -0.288 0.000 0.878 33 T HN 0.150 nan 8.240 nan 0.000 0.479 34 S N 1.326 116.720 115.700 -0.510 0.000 2.382 34 S HA 0.053 4.523 4.470 -0.000 0.000 0.228 34 S C 2.370 176.774 174.600 -0.327 0.000 1.027 34 S CA 1.141 59.064 58.200 -0.461 0.000 0.991 34 S CB -1.062 61.836 63.200 -0.503 0.000 0.823 34 S HN 0.791 nan 8.310 nan 0.000 0.469 35 G N 1.202 109.800 108.800 -0.336 0.000 2.421 35 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.216 35 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.216 35 G C 1.463 176.189 174.900 -0.290 0.000 1.171 35 G CA 1.013 45.942 45.100 -0.284 0.000 0.775 35 G HN 0.422 nan 8.290 nan 0.000 0.543 36 V N 0.976 120.654 119.914 -0.392 0.000 2.332 36 V HA -0.151 3.969 4.120 -0.000 0.000 0.248 36 V C 2.924 178.889 176.094 -0.215 0.000 1.055 36 V CA 1.535 63.648 62.300 -0.312 0.000 1.038 36 V CB -0.431 31.174 31.823 -0.363 0.000 0.651 36 V HN 0.338 nan 8.190 nan 0.000 0.450 37 L N -0.384 120.702 121.223 -0.228 0.000 2.093 37 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 37 L C 2.543 179.347 176.870 -0.110 0.000 1.085 37 L CA 1.569 56.318 54.840 -0.152 0.000 0.755 37 L CB -0.602 41.360 42.059 -0.161 0.000 0.904 37 L HN 0.389 nan 8.230 nan 0.000 0.435 38 E N -0.290 119.833 120.200 -0.129 0.000 2.204 38 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 38 E C 2.018 178.572 176.600 -0.076 0.000 0.989 38 E CA 1.313 57.657 56.400 -0.094 0.000 0.824 38 E CB -0.061 29.578 29.700 -0.102 0.000 0.756 38 E HN 0.473 nan 8.360 nan 0.000 0.477 39 S N 0.273 115.919 115.700 -0.089 0.000 2.650 39 S HA 0.060 4.530 4.470 -0.000 0.000 0.219 39 S C 0.752 175.324 174.600 -0.048 0.000 0.960 39 S CA -0.427 57.731 58.200 -0.069 0.000 0.925 39 S CB -0.051 63.100 63.200 -0.083 0.000 0.775 39 S HN -0.110 nan 8.310 nan 0.000 0.525 40 V N 2.474 122.362 119.914 -0.043 0.000 2.775 40 V HA 0.128 4.248 4.120 -0.000 0.000 0.299 40 V C 1.314 177.404 176.094 -0.006 0.000 1.062 40 V CA -0.211 62.077 62.300 -0.020 0.000 1.063 40 V CB 0.871 32.687 31.823 -0.013 0.000 0.994 40 V HN 0.493 nan 8.190 nan 0.000 0.483 41 E N 1.411 121.616 120.200 0.009 0.000 2.526 41 E HA -0.092 4.258 4.350 -0.000 0.000 0.205 41 E C -0.467 176.147 176.600 0.024 0.000 1.104 41 E CA 0.417 56.828 56.400 0.018 0.000 0.899 41 E CB -0.332 29.388 29.700 0.034 0.000 0.838 41 E HN 0.895 nan 8.360 nan 0.000 0.564 42 D N -1.793 118.618 120.400 0.019 0.000 10.484 42 D HA -0.141 4.499 4.640 -0.000 0.000 0.318 42 D C 0.742 177.066 176.300 0.040 0.000 3.002 42 D CA 1.067 55.079 54.000 0.021 0.000 2.679 42 D CB -0.579 40.230 40.800 0.015 0.000 1.149 42 D HN 0.257 nan 8.370 nan 0.000 0.891 43 G N 1.065 109.887 108.800 0.036 0.000 2.212 43 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.266 43 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.266 43 G C 0.532 175.472 174.900 0.067 0.000 0.978 43 G CA 0.686 45.821 45.100 0.057 0.000 0.632 43 G HN 0.801 nan 8.290 nan 0.000 0.537 44 T N 3.296 117.875 114.554 0.042 0.000 2.794 44 T HA 0.479 4.829 4.350 -0.000 0.000 0.296 44 T C -2.149 172.484 174.700 -0.112 0.000 0.949 44 T CA -0.553 61.545 62.100 -0.003 0.000 1.101 44 T CB 1.647 70.535 68.868 0.033 0.000 0.905 44 T HN 0.080 nan 8.240 nan 0.000 0.516 45 P HA 0.090 nan 4.420 nan 0.000 0.267 45 P C 0.703 177.945 177.300 -0.096 0.000 1.205 45 P CA -0.169 62.776 63.100 -0.259 0.000 0.765 45 P CB 0.562 31.984 31.700 -0.463 0.000 0.828 46 V N 1.942 121.858 119.914 0.002 0.000 3.473 46 V HA 0.365 4.485 4.120 -0.000 0.000 0.253 46 V C 0.238 176.434 176.094 0.170 0.000 1.340 46 V CA 0.468 62.846 62.300 0.131 0.000 1.103 46 V CB 0.049 31.997 31.823 0.208 0.000 0.881 46 V HN 0.318 nan 8.190 nan 0.000 0.451 47 L N 1.410 122.645 121.223 0.019 0.000 2.455 47 L HA 0.889 5.229 4.340 -0.000 0.000 0.264 47 L C -1.092 175.719 176.870 -0.098 0.000 0.968 47 L CA -0.311 54.419 54.840 -0.183 0.000 0.827 47 L CB 2.044 43.857 42.059 -0.410 0.000 1.317 47 L HN 0.307 nan 8.230 nan 0.000 0.407 48 A N 5.745 128.463 122.820 -0.170 0.000 2.356 48 A HA 0.774 5.094 4.320 -0.000 0.000 0.310 48 A C -1.461 176.068 177.584 -0.092 0.000 1.075 48 A CA -0.462 51.517 52.037 -0.098 0.000 0.746 48 A CB 1.677 20.597 19.000 -0.133 0.000 1.221 48 A HN 0.709 nan 8.150 nan 0.000 0.443 49 I N 1.540 122.101 120.570 -0.016 0.000 2.769 49 I HA 0.680 4.850 4.170 -0.000 0.000 0.298 49 I C 0.414 176.561 176.117 0.051 0.000 1.128 49 I CA -0.703 60.586 61.300 -0.020 0.000 1.031 49 I CB 2.090 40.048 38.000 -0.071 0.000 1.235 49 I HN 0.762 nan 8.210 nan 0.000 0.423 50 G N 5.787 114.634 108.800 0.078 0.000 2.390 50 G HA2 0.491 4.451 3.960 -0.000 0.000 0.270 50 G HA3 0.491 4.451 3.960 -0.000 0.000 0.270 50 G C -0.247 174.799 174.900 0.243 0.000 1.211 50 G CA -0.329 44.861 45.100 0.150 0.000 0.842 50 G HN 0.616 nan 8.290 nan 0.000 0.519 51 V N 0.781 120.854 119.914 0.265 0.000 3.262 51 V HA 0.470 4.590 4.120 -0.000 0.000 0.313 51 V C 1.506 177.807 176.094 0.345 0.000 1.070 51 V CA -0.358 62.158 62.300 0.360 0.000 1.049 51 V CB 1.396 33.407 31.823 0.314 0.000 1.157 51 V HN 0.850 nan 8.190 nan 0.000 0.454 52 E N 1.012 121.430 120.200 0.363 0.000 2.108 52 E HA -0.275 4.075 4.350 -0.000 0.000 0.203 52 E C 2.085 178.688 176.600 0.005 0.000 1.022 52 E CA 2.460 58.882 56.400 0.037 0.000 0.823 52 E CB -0.179 29.566 29.700 0.075 0.000 0.744 52 E HN 1.029 nan 8.360 nan 0.000 0.456 53 S N -1.756 113.977 115.700 0.055 0.000 2.447 53 S HA 0.004 4.474 4.470 -0.000 0.000 0.233 53 S C 1.632 176.241 174.600 0.015 0.000 1.006 53 S CA 1.085 59.292 58.200 0.012 0.000 0.957 53 S CB 0.365 63.556 63.200 -0.015 0.000 0.773 53 S HN 0.567 nan 8.310 nan 0.000 0.507 54 G N 0.337 109.171 108.800 0.056 0.000 2.231 54 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.206 54 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.206 54 G C -0.264 174.682 174.900 0.077 0.000 0.996 54 G CA 0.011 45.150 45.100 0.065 0.000 0.645 54 G HN 0.513 nan 8.290 nan 0.000 0.498 55 D N 0.813 121.255 120.400 0.070 0.000 2.384 55 D HA 0.663 5.303 4.640 -0.000 0.000 0.244 55 D C 0.679 177.091 176.300 0.187 0.000 1.251 55 D CA 1.022 55.080 54.000 0.096 0.000 0.961 55 D CB 1.169 41.969 40.800 0.000 0.000 1.116 55 D HN 0.874 nan 8.370 nan 0.000 0.484 56 A N 0.147 123.103 122.820 0.226 0.000 2.435 56 A HA 0.671 4.991 4.320 -0.000 0.000 0.304 56 A C -0.399 177.253 177.584 0.113 0.000 1.064 56 A CA -0.764 51.367 52.037 0.158 0.000 0.727 56 A CB 0.861 19.908 19.000 0.079 0.000 1.284 56 A HN 0.504 nan 8.150 nan 0.000 0.415 57 I N -0.473 120.092 120.570 -0.009 0.000 2.607 57 I HA 0.872 5.042 4.170 -0.000 0.000 0.305 57 I C -0.869 175.096 176.117 -0.252 0.000 0.995 57 I CA -1.062 60.097 61.300 -0.236 0.000 1.148 57 I CB 1.814 39.620 38.000 -0.324 0.000 1.323 57 I HN 0.255 nan 8.210 nan 0.000 0.461 58 V N 3.930 123.585 119.914 -0.433 0.000 2.769 58 V HA 0.566 4.686 4.120 -0.000 0.000 0.312 58 V C -0.706 175.040 176.094 -0.580 0.000 1.061 58 V CA -0.398 61.697 62.300 -0.342 0.000 0.931 58 V CB 1.752 33.425 31.823 -0.250 0.000 1.010 58 V HN 0.595 nan 8.190 nan 0.000 0.433 59 F N 1.245 121.103 119.950 -0.154 0.000 2.593 59 F HA 0.635 5.162 4.527 0.000 0.000 0.320 59 F C 0.068 175.809 175.800 -0.098 0.000 1.060 59 F CA -0.999 56.928 58.000 -0.121 0.000 0.940 59 F CB 1.598 40.529 39.000 -0.114 0.000 1.268 59 F HN 0.689 nan 8.300 nan 0.000 0.475 60 D N -0.566 119.906 120.400 0.120 0.000 2.478 60 D HA 0.236 4.876 4.640 -0.000 0.000 0.263 60 D C 0.690 177.043 176.300 0.089 0.000 1.153 60 D CA -0.795 53.241 54.000 0.059 0.000 1.038 60 D CB 0.558 41.372 40.800 0.023 0.000 1.120 60 D HN 0.616 nan 8.370 nan 0.000 0.564 61 K N -0.504 119.930 120.400 0.057 0.000 2.360 61 K HA -0.177 4.143 4.320 -0.000 0.000 0.201 61 K C 0.224 176.843 176.600 0.031 0.000 1.046 61 K CA 1.273 57.588 56.287 0.048 0.000 0.940 61 K CB -0.647 31.861 32.500 0.013 0.000 0.748 61 K HN 0.388 nan 8.250 nan 0.000 0.465 62 N N 0.523 119.244 118.700 0.036 0.000 2.279 62 N HA 0.223 4.963 4.740 -0.000 0.000 0.226 62 N C -0.491 175.043 175.510 0.040 0.000 1.126 62 N CA 0.238 53.302 53.050 0.023 0.000 0.846 62 N CB 0.869 39.367 38.487 0.018 0.000 1.050 62 N HN 0.347 nan 8.380 nan 0.000 0.502 63 A N 0.712 123.570 122.820 0.064 0.000 2.860 63 A HA -0.277 4.043 4.320 -0.000 0.000 0.267 63 A C 0.315 178.033 177.584 0.222 0.000 1.421 63 A CA 0.883 52.965 52.037 0.076 0.000 0.831 63 A CB -1.909 17.070 19.000 -0.033 0.000 1.041 63 A HN 0.576 nan 8.150 nan 0.000 0.623 64 Q N -0.622 119.294 119.800 0.194 0.000 2.271 64 Q HA 0.515 4.855 4.340 -0.000 0.000 0.258 64 Q C 0.290 176.332 176.000 0.070 0.000 0.936 64 Q CA -0.854 55.026 55.803 0.128 0.000 0.909 64 Q CB 0.798 29.564 28.738 0.047 0.000 1.253 64 Q HN 0.571 nan 8.270 nan 0.000 0.440 65 R N 3.845 124.295 120.500 -0.083 0.000 2.491 65 R HA 0.216 4.556 4.340 -0.000 0.000 0.283 65 R C -0.694 175.434 176.300 -0.288 0.000 1.072 65 R CA -0.002 55.835 56.100 -0.439 0.000 1.048 65 R CB 0.419 30.413 30.300 -0.510 0.000 0.983 65 R HN 0.603 nan 8.270 nan 0.000 0.450 66 I N 5.426 125.797 120.570 -0.331 0.000 2.315 66 I HA 0.037 4.207 4.170 -0.000 0.000 0.291 66 I C 0.956 176.951 176.117 -0.202 0.000 1.006 66 I CA -0.251 60.929 61.300 -0.201 0.000 1.265 66 I CB 1.819 39.712 38.000 -0.179 0.000 1.387 66 I HN 0.561 nan 8.210 nan 0.000 0.475 67 V N 6.591 126.425 119.914 -0.133 0.000 2.825 67 V HA 0.367 4.487 4.120 -0.000 0.000 0.246 67 V C 0.732 176.799 176.094 -0.046 0.000 1.068 67 V CA 0.912 63.141 62.300 -0.118 0.000 1.088 67 V CB 0.541 32.307 31.823 -0.095 0.000 0.733 67 V HN 0.763 nan 8.190 nan 0.000 0.468 68 A N -0.567 122.254 122.820 0.001 0.000 2.427 68 A HA 0.727 5.047 4.320 -0.000 0.000 0.298 68 A C -1.759 175.905 177.584 0.134 0.000 1.036 68 A CA -0.426 51.639 52.037 0.047 0.000 0.701 68 A CB 1.329 20.342 19.000 0.023 0.000 1.250 68 A HN 0.545 nan 8.150 nan 0.000 0.412 69 Y N 1.859 122.142 120.300 -0.029 0.000 2.287 69 Y HA 0.380 4.930 4.550 0.000 0.000 0.321 69 Y C -0.463 175.430 175.900 -0.013 0.000 1.173 69 Y CA -0.435 57.651 58.100 -0.023 0.000 1.124 69 Y CB 1.305 39.747 38.460 -0.030 0.000 1.201 69 Y HN 0.709 nan 8.280 nan 0.000 0.421 70 K N 4.085 124.306 120.400 -0.298 0.000 2.382 70 K HA 0.015 4.335 4.320 -0.000 0.000 0.275 70 K C -0.019 176.451 176.600 -0.217 0.000 1.009 70 K CA -0.140 56.020 56.287 -0.211 0.000 0.970 70 K CB 0.603 32.981 32.500 -0.203 0.000 0.934 70 K HN 0.750 nan 8.250 nan 0.000 0.479 71 E N 2.860 123.029 120.200 -0.052 0.000 2.708 71 E HA -0.186 4.164 4.350 -0.000 0.000 0.260 71 E C -0.812 175.777 176.600 -0.017 0.000 0.937 71 E CA 0.890 57.297 56.400 0.011 0.000 0.953 71 E CB 0.461 30.171 29.700 0.016 0.000 0.915 71 E HN 0.359 nan 8.360 nan 0.000 0.487 72 K N 2.734 123.175 120.400 0.068 0.000 2.535 72 K HA 0.311 4.631 4.320 -0.000 0.000 0.251 72 K C -1.632 175.026 176.600 0.097 0.000 0.942 72 K CA -0.644 55.684 56.287 0.067 0.000 0.798 72 K CB 1.739 34.298 32.500 0.099 0.000 1.267 72 K HN 0.446 nan 8.250 nan 0.000 0.434 73 S N 1.334 117.072 115.700 0.064 0.000 2.621 73 S HA 0.701 5.171 4.470 -0.000 0.000 0.302 73 S C -1.229 173.406 174.600 0.058 0.000 1.093 73 S CA -0.733 57.504 58.200 0.062 0.000 1.017 73 S CB 1.922 65.149 63.200 0.045 0.000 1.077 73 S HN 0.352 nan 8.310 nan 0.000 0.517 74 V N 1.795 121.743 119.914 0.057 0.000 2.711 74 V HA 0.438 4.558 4.120 -0.000 0.000 0.304 74 V C -0.613 175.506 176.094 0.041 0.000 1.097 74 V CA -0.801 61.529 62.300 0.050 0.000 0.906 74 V CB 1.992 33.850 31.823 0.059 0.000 1.015 74 V HN 0.789 nan 8.190 nan 0.000 0.427 75 K N 3.000 123.418 120.400 0.030 0.000 2.213 75 K HA 0.826 5.146 4.320 -0.000 0.000 0.270 75 K C 0.025 176.635 176.600 0.017 0.000 1.002 75 K CA -0.183 56.117 56.287 0.021 0.000 0.868 75 K CB 1.636 34.145 32.500 0.015 0.000 1.093 75 K HN 0.912 nan 8.250 nan 0.000 0.454 76 A N 2.710 125.537 122.820 0.012 0.000 2.239 76 A HA 0.185 4.505 4.320 -0.000 0.000 0.303 76 A C 0.831 178.411 177.584 -0.006 0.000 1.114 76 A CA -0.274 51.766 52.037 0.005 0.000 0.871 76 A CB 0.351 19.350 19.000 -0.001 0.000 1.201 76 A HN 0.974 nan 8.150 nan 0.000 0.506 77 E N -0.692 119.501 120.200 -0.011 0.000 2.268 77 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 77 E C 0.608 177.189 176.600 -0.032 0.000 0.995 77 E CA 1.296 57.687 56.400 -0.016 0.000 0.836 77 E CB -0.171 29.523 29.700 -0.011 0.000 0.763 77 E HN 0.601 nan 8.360 nan 0.000 0.491 78 D N 0.457 120.827 120.400 -0.050 0.000 2.309 78 D HA -0.105 4.535 4.640 -0.000 0.000 0.212 78 D C 1.522 177.797 176.300 -0.043 0.000 0.968 78 D CA 1.635 55.593 54.000 -0.070 0.000 0.882 78 D CB -0.133 40.610 40.800 -0.096 0.000 0.918 78 D HN 0.444 nan 8.370 nan 0.000 0.503 79 G N -0.514 108.270 108.800 -0.026 0.000 2.241 79 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.244 79 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.244 79 G C 0.464 175.358 174.900 -0.010 0.000 0.998 79 G CA 0.727 45.817 45.100 -0.015 0.000 0.621 79 G HN 0.708 nan 8.290 nan 0.000 0.519 80 S N -0.177 115.514 115.700 -0.015 0.000 2.593 80 S HA 0.679 5.149 4.470 -0.000 0.000 0.269 80 S C 0.275 174.880 174.600 0.007 0.000 1.334 80 S CA 0.125 58.321 58.200 -0.006 0.000 1.015 80 S CB 2.111 65.301 63.200 -0.016 0.000 0.912 80 S HN 1.927 nan 8.310 nan 0.000 0.541 81 V N -0.602 119.323 119.914 0.018 0.000 2.735 81 V HA 0.887 5.007 4.120 -0.000 0.000 0.310 81 V C -0.253 175.871 176.094 0.050 0.000 1.061 81 V CA -0.602 61.717 62.300 0.032 0.000 0.913 81 V CB 1.404 33.245 31.823 0.030 0.000 1.005 81 V HN 1.194 nan 8.190 nan 0.000 0.428 82 S N 3.249 118.990 115.700 0.069 0.000 2.501 82 S HA 0.919 5.389 4.470 -0.000 0.000 0.301 82 S C -0.635 174.022 174.600 0.095 0.000 1.096 82 S CA -0.695 57.567 58.200 0.103 0.000 1.063 82 S CB 1.630 64.915 63.200 0.141 0.000 1.042 82 S HN 1.278 nan 8.310 nan 0.000 0.494 83 V N 2.033 122.007 119.914 0.101 0.000 2.789 83 V HA 0.680 4.800 4.120 -0.000 0.000 0.311 83 V C -0.778 175.369 176.094 0.087 0.000 1.073 83 V CA -0.707 61.648 62.300 0.090 0.000 0.921 83 V CB 1.858 33.726 31.823 0.076 0.000 1.009 83 V HN 0.876 nan 8.190 nan 0.000 0.426 84 V N 3.658 123.638 119.914 0.110 0.000 2.638 84 V HA 0.653 4.773 4.120 -0.000 0.000 0.306 84 V C -0.641 175.571 176.094 0.196 0.000 1.052 84 V CA -0.435 61.920 62.300 0.091 0.000 0.885 84 V CB 1.774 33.604 31.823 0.012 0.000 0.999 84 V HN 0.960 nan 8.190 nan 0.000 0.424 85 Q N 3.041 122.929 119.800 0.146 0.000 2.280 85 Q HA 0.627 4.967 4.340 -0.000 0.000 0.259 85 Q C -2.307 173.770 176.000 0.128 0.000 0.964 85 Q CA -0.344 55.573 55.803 0.189 0.000 0.844 85 Q CB 2.589 31.395 28.738 0.113 0.000 1.334 85 Q HN 0.584 nan 8.270 nan 0.000 0.423 86 V N 3.281 123.292 119.914 0.161 0.000 2.459 86 V HA 0.558 4.678 4.120 -0.000 0.000 0.295 86 V C -0.621 175.522 176.094 0.082 0.000 1.029 86 V CA -0.537 61.811 62.300 0.081 0.000 0.874 86 V CB 1.710 33.548 31.823 0.024 0.000 0.985 86 V HN 0.782 nan 8.190 nan 0.000 0.438 87 E N 3.887 124.131 120.200 0.074 0.000 2.278 87 E HA 0.381 4.731 4.350 -0.000 0.000 0.272 87 E C -0.028 176.630 176.600 0.096 0.000 0.890 87 E CA -0.570 55.873 56.400 0.072 0.000 0.770 87 E CB 1.072 30.813 29.700 0.068 0.000 1.212 87 E HN 0.737 nan 8.360 nan 0.000 0.415 88 N N 3.336 122.077 118.700 0.069 0.000 2.747 88 N HA -0.241 4.499 4.740 -0.000 0.000 0.249 88 N C 0.483 176.048 175.510 0.091 0.000 1.107 88 N CA 2.087 55.191 53.050 0.090 0.000 0.707 88 N CB -1.129 37.436 38.487 0.130 0.000 1.054 88 N HN 0.948 nan 8.380 nan 0.000 0.555 89 G N -2.929 105.839 108.800 -0.053 0.000 2.176 89 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.253 89 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.253 89 G C 0.005 174.536 174.900 -0.615 0.000 0.979 89 G CA 0.405 45.313 45.100 -0.320 0.000 0.641 89 G HN 0.435 nan 8.290 nan 0.000 0.530 90 F N -0.305 119.617 119.950 -0.046 0.000 2.576 90 F HA 0.682 5.209 4.527 -0.000 0.000 0.313 90 F C 0.534 176.313 175.800 -0.034 0.000 1.078 90 F CA -1.086 56.888 58.000 -0.043 0.000 0.921 90 F CB 1.728 40.715 39.000 -0.022 0.000 1.232 90 F HN 0.082 nan 8.300 nan 0.000 0.459 91 M N 2.826 122.508 119.600 0.137 0.000 2.269 91 M HA 0.085 4.565 4.480 -0.000 0.000 0.350 91 M C 0.269 176.624 176.300 0.092 0.000 1.429 91 M CA 0.324 55.666 55.300 0.069 0.000 1.063 91 M CB 0.765 33.383 32.600 0.030 0.000 1.841 91 M HN 0.699 nan 8.290 nan 0.000 0.455 92 K N 2.563 123.007 120.400 0.073 0.000 2.365 92 K HA 0.250 4.570 4.320 -0.000 0.000 0.195 92 K C -0.418 176.216 176.600 0.056 0.000 1.079 92 K CA 0.905 57.231 56.287 0.066 0.000 0.979 92 K CB 0.762 33.301 32.500 0.064 0.000 0.929 92 K HN 0.737 nan 8.250 nan 0.000 0.523 93 Q N -1.140 118.693 119.800 0.056 0.000 2.345 93 Q HA 0.565 4.905 4.340 -0.000 0.000 0.275 93 Q C -0.740 175.286 176.000 0.043 0.000 1.063 93 Q CA -0.572 55.264 55.803 0.056 0.000 0.819 93 Q CB 2.498 31.273 28.738 0.062 0.000 1.356 93 Q HN 0.249 nan 8.270 nan 0.000 0.418 94 G N 1.278 110.110 108.800 0.053 0.000 2.293 94 G HA2 0.023 3.983 3.960 -0.000 0.000 0.282 94 G HA3 0.023 3.983 3.960 -0.000 0.000 0.282 94 G C -1.679 173.264 174.900 0.073 0.000 1.299 94 G CA -0.624 44.491 45.100 0.025 0.000 1.018 94 G HN 0.819 nan 8.290 nan 0.000 0.478 95 H N -0.706 118.384 119.070 0.034 0.000 2.977 95 H HA 0.731 5.287 4.556 -0.000 0.000 0.350 95 H C -0.380 174.962 175.328 0.023 0.000 1.238 95 H CA -0.924 55.145 56.048 0.035 0.000 1.124 95 H CB 1.134 30.921 29.762 0.042 0.000 1.866 95 H HN 0.695 nan 8.280 nan 0.000 0.550 96 R N 0.084 120.679 120.500 0.158 0.000 2.582 96 R HA 0.462 4.802 4.340 -0.000 0.000 0.271 96 R C 0.319 176.698 176.300 0.130 0.000 1.078 96 R CA 0.582 56.722 56.100 0.067 0.000 1.127 96 R CB 0.827 31.169 30.300 0.069 0.000 1.038 96 R HN 1.009 nan 8.270 nan 0.000 0.500 97 G N 1.271 110.051 108.800 -0.034 0.000 2.466 97 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.316 97 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.316 97 G C -1.460 173.353 174.900 -0.145 0.000 1.270 97 G CA -0.906 44.153 45.100 -0.069 0.000 0.982 97 G HN 0.573 nan 8.290 nan 0.000 0.506 98 W N 0.368 121.732 121.300 0.108 0.000 2.303 98 W HA 0.532 5.192 4.660 -0.000 0.000 0.318 98 W C 1.551 178.120 176.519 0.084 0.000 1.362 98 W CA -0.442 56.948 57.345 0.075 0.000 1.234 98 W CB 0.504 30.016 29.460 0.087 0.000 1.248 98 W HN 0.405 nan 8.180 nan 0.000 0.546 99 L N 3.858 125.211 121.223 0.217 0.000 2.592 99 L HA 0.196 4.536 4.340 -0.000 0.000 0.227 99 L C 0.100 177.055 176.870 0.143 0.000 1.127 99 L CA 0.046 54.933 54.840 0.079 0.000 0.884 99 L CB -0.487 41.533 42.059 -0.065 0.000 1.065 99 L HN 0.157 nan 8.230 nan 0.000 0.457 100 V N -0.829 119.210 119.914 0.208 0.000 2.876 100 V HA 0.219 4.339 4.120 -0.000 0.000 0.312 100 V C -0.901 175.263 176.094 0.116 0.000 1.085 100 V CA -0.865 61.511 62.300 0.127 0.000 0.945 100 V CB 2.813 34.685 31.823 0.081 0.000 1.017 100 V HN -0.057 nan 8.190 nan 0.000 0.428 101 D N 2.865 123.308 120.400 0.071 0.000 2.339 101 D HA 0.272 4.912 4.640 -0.000 0.000 0.256 101 D C 0.591 176.880 176.300 -0.018 0.000 1.214 101 D CA 0.340 54.372 54.000 0.054 0.000 0.877 101 D CB 0.925 41.758 40.800 0.055 0.000 1.111 101 D HN 0.424 nan 8.370 nan 0.000 0.478 102 L N 2.517 123.713 121.223 -0.045 0.000 2.575 102 L HA 0.087 4.427 4.340 -0.000 0.000 0.228 102 L C 2.051 178.890 176.870 -0.052 0.000 1.075 102 L CA 0.480 55.246 54.840 -0.124 0.000 0.867 102 L CB 0.070 41.961 42.059 -0.279 0.000 1.097 102 L HN 0.486 nan 8.230 nan 0.000 0.485 103 T N -3.615 110.960 114.554 0.034 0.000 3.014 103 T HA 0.376 4.726 4.350 -0.000 0.000 0.250 103 T C 1.306 176.020 174.700 0.024 0.000 1.060 103 T CA 0.454 62.596 62.100 0.069 0.000 1.040 103 T CB 0.545 69.557 68.868 0.239 0.000 0.971 103 T HN 0.363 nan 8.240 nan 0.000 0.497 104 G N 3.093 111.921 108.800 0.045 0.000 2.574 104 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.286 104 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.286 104 G C 0.495 175.460 174.900 0.108 0.000 1.212 104 G CA 0.402 45.534 45.100 0.053 0.000 0.979 104 G HN 0.822 nan 8.290 nan 0.000 0.557 105 E N -0.071 120.179 120.200 0.083 0.000 2.463 105 E HA 0.375 4.725 4.350 -0.000 0.000 0.193 105 E C 1.136 177.715 176.600 -0.034 0.000 1.041 105 E CA -0.320 56.114 56.400 0.056 0.000 0.879 105 E CB 0.278 30.034 29.700 0.092 0.000 0.997 105 E HN 0.417 nan 8.360 nan 0.000 0.478 106 L N 3.229 124.469 121.223 0.029 0.000 2.389 106 L HA 0.217 4.557 4.340 -0.000 0.000 0.265 106 L C -0.307 176.668 176.870 0.176 0.000 1.167 106 L CA -0.621 54.269 54.840 0.084 0.000 1.045 106 L CB 0.552 42.657 42.059 0.076 0.000 1.351 106 L HN 0.122 nan 8.230 nan 0.000 0.419 107 V N -0.232 119.734 119.914 0.087 0.000 2.994 107 V HA 0.885 5.005 4.120 -0.000 0.000 0.318 107 V C 0.812 176.953 176.094 0.078 0.000 1.085 107 V CA 0.055 62.423 62.300 0.113 0.000 0.998 107 V CB 1.438 33.313 31.823 0.086 0.000 1.063 107 V HN 0.732 nan 8.190 nan 0.000 0.447 108 G N 0.407 109.247 108.800 0.067 0.000 2.149 108 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.235 108 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.235 108 G C 0.092 174.981 174.900 -0.018 0.000 1.018 108 G CA 0.093 45.208 45.100 0.025 0.000 0.728 108 G HN 1.144 nan 8.290 nan 0.000 0.508 109 C N -0.212 119.056 119.300 -0.053 0.000 2.345 109 C HA 0.843 5.303 4.460 -0.000 0.000 0.370 109 C C 0.963 175.813 174.990 -0.234 0.000 1.209 109 C CA -0.211 58.720 59.018 -0.145 0.000 2.133 109 C CB 1.934 29.539 27.740 -0.224 0.000 2.293 109 C HN 0.504 nan 8.230 nan 0.000 0.544 110 S N 1.607 117.168 115.700 -0.232 0.000 2.060 110 S HA 0.270 4.740 4.470 -0.000 0.000 0.156 110 S C -2.753 171.746 174.600 -0.169 0.000 1.690 110 S CA -0.408 57.668 58.200 -0.206 0.000 1.238 110 S CB 0.087 63.170 63.200 -0.195 0.000 1.150 110 S HN 0.581 nan 8.310 nan 0.000 0.437 111 P HA -0.061 nan 4.420 nan 0.000 0.260 111 P C 0.188 177.417 177.300 -0.117 0.000 1.172 111 P CA 0.123 62.982 63.100 -0.402 0.000 0.760 111 P CB 0.356 31.462 31.700 -0.990 0.000 0.773 112 V N 5.723 125.602 119.914 -0.058 0.000 2.557 112 V HA -0.057 4.063 4.120 -0.000 0.000 0.301 112 V C 1.202 177.288 176.094 -0.013 0.000 1.026 112 V CA 0.697 62.943 62.300 -0.090 0.000 1.137 112 V CB 0.800 32.459 31.823 -0.275 0.000 0.917 112 V HN 0.421 nan 8.190 nan 0.000 0.484 113 V N 6.260 126.184 119.914 0.018 0.000 3.125 113 V HA 0.662 4.782 4.120 -0.000 0.000 0.249 113 V C 0.731 176.834 176.094 0.015 0.000 1.113 113 V CA 1.214 63.525 62.300 0.019 0.000 1.106 113 V CB 0.247 32.070 31.823 0.001 0.000 0.768 113 V HN 1.362 nan 8.190 nan 0.000 0.468 114 A N -0.437 122.411 122.820 0.046 0.000 2.515 114 A HA 0.669 4.989 4.320 -0.000 0.000 0.292 114 A C -1.190 176.475 177.584 0.134 0.000 1.065 114 A CA -0.350 51.722 52.037 0.058 0.000 0.641 114 A CB 1.068 20.075 19.000 0.012 0.000 1.306 114 A HN 0.231 nan 8.150 nan 0.000 0.441 115 E N -0.284 120.004 120.200 0.146 0.000 2.292 115 E HA 0.701 5.051 4.350 -0.000 0.000 0.272 115 E C -2.091 174.683 176.600 0.290 0.000 0.881 115 E CA -0.435 56.084 56.400 0.198 0.000 0.754 115 E CB 1.697 31.439 29.700 0.069 0.000 1.201 115 E HN 0.992 nan 8.360 nan 0.000 0.425 116 F N 2.365 122.415 119.950 0.168 0.000 2.650 116 F HA 0.458 4.985 4.527 0.000 0.000 0.310 116 F C 0.462 176.350 175.800 0.147 0.000 1.112 116 F CA 0.316 58.380 58.000 0.107 0.000 0.986 116 F CB 1.943 40.955 39.000 0.020 0.000 1.285 116 F HN 0.615 nan 8.300 nan 0.000 0.440 117 G N 2.655 110.978 108.800 -0.794 0.000 2.296 117 G HA2 0.116 4.076 3.960 -0.000 0.000 0.282 117 G HA3 0.116 4.076 3.960 -0.000 0.000 0.282 117 G C 1.171 175.887 174.900 -0.307 0.000 1.014 117 G CA 1.182 45.947 45.100 -0.558 0.000 0.812 117 G HN 2.421 nan 8.290 nan 0.000 0.508 118 G N -2.041 106.598 108.800 -0.269 0.000 2.157 118 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.248 118 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.248 118 G C 0.048 174.644 174.900 -0.507 0.000 0.979 118 G CA 0.715 45.603 45.100 -0.354 0.000 0.650 118 G HN 1.323 nan 8.290 nan 0.000 0.529 119 H N -0.286 118.718 119.070 -0.111 0.000 2.637 119 H HA 0.502 5.058 4.556 -0.000 0.000 0.363 119 H C 0.283 175.531 175.328 -0.134 0.000 1.131 119 H CA -0.663 55.240 56.048 -0.242 0.000 1.183 119 H CB 1.285 30.676 29.762 -0.619 0.000 1.637 119 H HN 0.220 nan 8.280 nan 0.000 0.531 120 R N 1.925 122.372 120.500 -0.089 0.000 2.349 120 R HA 0.311 4.651 4.340 -0.000 0.000 0.299 120 R C -0.854 175.365 176.300 -0.135 0.000 1.027 120 R CA -0.423 55.598 56.100 -0.133 0.000 0.958 120 R CB 0.877 30.901 30.300 -0.460 0.000 1.047 120 R HN 0.465 nan 8.270 nan 0.000 0.468 121 Y N 0.276 120.615 120.300 0.066 0.000 2.409 121 Y HA 0.456 5.006 4.550 -0.000 0.000 0.339 121 Y C 0.385 176.376 175.900 0.152 0.000 1.033 121 Y CA -0.757 57.432 58.100 0.149 0.000 1.094 121 Y CB 2.024 40.534 38.460 0.084 0.000 1.210 121 Y HN 0.624 nan 8.280 nan 0.000 0.456 122 A N 1.614 124.629 122.820 0.325 0.000 2.286 122 A HA 0.626 4.946 4.320 -0.000 0.000 0.286 122 A C 0.096 177.734 177.584 0.089 0.000 1.097 122 A CA -0.429 51.738 52.037 0.216 0.000 0.821 122 A CB 0.215 19.281 19.000 0.110 0.000 1.076 122 A HN 0.775 nan 8.150 nan 0.000 0.490 123 S N 0.184 115.891 115.700 0.012 0.000 2.686 123 S HA 0.828 5.298 4.470 -0.000 0.000 0.270 123 S C 0.701 175.280 174.600 -0.035 0.000 1.194 123 S CA 0.177 58.363 58.200 -0.024 0.000 0.990 123 S CB 0.701 63.861 63.200 -0.067 0.000 1.029 123 S HN 2.698 nan 8.310 nan 0.000 0.560 124 G N -0.003 108.784 108.800 -0.020 0.000 2.472 124 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.205 124 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.205 124 G C -0.724 174.173 174.900 -0.006 0.000 1.270 124 G CA -0.219 44.873 45.100 -0.013 0.000 0.974 124 G HN 1.124 nan 8.290 nan 0.000 0.542 125 M N 0.330 119.925 119.600 -0.008 0.000 2.300 125 M HA 0.686 5.166 4.480 -0.000 0.000 0.348 125 M C -0.683 175.611 176.300 -0.011 0.000 1.151 125 M CA -0.817 54.478 55.300 -0.008 0.000 1.046 125 M CB 1.716 34.313 32.600 -0.004 0.000 1.647 125 M HN 0.605 nan 8.290 nan 0.000 0.451 126 V N 6.718 126.624 119.914 -0.014 0.000 2.378 126 V HA 0.447 4.567 4.120 -0.000 0.000 0.288 126 V C -0.266 175.819 176.094 -0.015 0.000 1.016 126 V CA -0.594 61.697 62.300 -0.014 0.000 0.840 126 V CB 1.418 33.228 31.823 -0.022 0.000 0.994 126 V HN 0.793 nan 8.190 nan 0.000 0.431 127 I N 4.935 125.504 120.570 -0.001 0.000 2.331 127 I HA 0.379 4.549 4.170 -0.000 0.000 0.292 127 I C -0.412 175.715 176.117 0.017 0.000 0.998 127 I CA -0.612 60.696 61.300 0.012 0.000 1.267 127 I CB 1.913 39.929 38.000 0.025 0.000 1.386 127 I HN 0.288 nan 8.210 nan 0.000 0.476 128 V N 6.191 126.112 119.914 0.012 0.000 2.328 128 V HA 0.428 4.548 4.120 -0.000 0.000 0.278 128 V C 0.148 176.307 176.094 0.108 0.000 1.021 128 V CA -0.022 62.295 62.300 0.029 0.000 0.838 128 V CB 1.190 32.962 31.823 -0.085 0.000 0.999 128 V HN 0.887 nan 8.190 nan 0.000 0.447 129 T N 2.890 117.550 114.554 0.177 0.000 2.587 129 T HA 0.881 5.231 4.350 -0.000 0.000 0.282 129 T C -0.293 174.512 174.700 0.175 0.000 1.018 129 T CA 0.275 62.471 62.100 0.161 0.000 1.120 129 T CB 1.618 70.541 68.868 0.091 0.000 1.538 129 T HN 1.640 nan 8.240 nan 0.000 0.480 130 G N 1.075 109.926 108.800 0.085 0.000 2.428 130 G HA2 0.222 4.182 3.960 -0.000 0.000 0.681 130 G HA3 0.222 4.182 3.960 -0.000 0.000 0.681 130 G C -1.508 173.393 174.900 0.002 0.000 1.340 130 G CA -0.446 44.666 45.100 0.020 0.000 0.915 130 G HN 0.639 nan 8.290 nan 0.000 0.645 131 K N 0.471 120.854 120.400 -0.028 0.000 2.307 131 K HA 0.731 5.051 4.320 -0.000 0.000 0.263 131 K C 0.499 177.068 176.600 -0.052 0.000 0.973 131 K CA 0.195 56.467 56.287 -0.024 0.000 0.846 131 K CB 1.249 33.739 32.500 -0.017 0.000 1.100 131 K HN 1.890 nan 8.250 nan 0.000 0.438 132 G N 2.001 110.773 108.800 -0.046 0.000 2.336 132 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.286 132 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.286 132 G C -0.416 174.460 174.900 -0.039 0.000 1.269 132 G CA -0.644 44.419 45.100 -0.062 0.000 0.873 132 G HN 0.501 nan 8.290 nan 0.000 0.494 133 N N 0.157 118.830 118.700 -0.045 0.000 2.290 133 N HA 0.038 4.778 4.740 -0.000 0.000 0.179 133 N C 1.144 176.673 175.510 0.030 0.000 1.016 133 N CA 0.814 53.860 53.050 -0.006 0.000 0.871 133 N CB -0.128 38.356 38.487 -0.004 0.000 0.987 133 N HN 0.372 nan 8.380 nan 0.000 0.431 134 S N 0.698 116.386 115.700 -0.019 0.000 2.546 134 S HA 0.200 4.670 4.470 -0.000 0.000 0.290 134 S C 0.813 175.559 174.600 0.242 0.000 1.262 134 S CA -0.416 57.829 58.200 0.076 0.000 1.083 134 S CB 0.465 63.512 63.200 -0.255 0.000 0.859 134 S HN 0.292 nan 8.310 nan 0.000 0.495 135 G N 2.623 111.633 108.800 0.349 0.000 2.380 135 G HA2 0.290 4.250 3.960 -0.000 0.000 0.262 135 G HA3 0.290 4.250 3.960 -0.000 0.000 0.262 135 G C 0.492 175.609 174.900 0.362 0.000 1.243 135 G CA -0.625 44.661 45.100 0.309 0.000 0.865 135 G HN 0.590 nan 8.290 nan 0.000 0.513 136 K N 1.139 121.701 120.400 0.269 0.000 2.116 136 K HA 0.003 4.323 4.320 -0.000 0.000 0.203 136 K C 2.742 179.374 176.600 0.054 0.000 1.052 136 K CA 1.273 57.658 56.287 0.163 0.000 0.952 136 K CB -0.288 32.299 32.500 0.145 0.000 0.729 136 K HN 0.470 nan 8.250 nan 0.000 0.446 137 T N 1.471 116.091 114.554 0.111 0.000 2.684 137 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 137 T C -1.029 173.777 174.700 0.176 0.000 1.036 137 T CA 1.441 63.626 62.100 0.143 0.000 1.148 137 T CB -0.852 68.123 68.868 0.178 0.000 0.863 137 T HN 0.124 nan 8.240 nan 0.000 0.436 138 P HA 0.006 nan 4.420 nan 0.000 0.218 138 P C 1.677 178.969 177.300 -0.012 0.000 1.149 138 P CA 0.453 63.645 63.100 0.153 0.000 0.817 138 P CB -0.111 31.759 31.700 0.284 0.000 0.785 139 L N 0.436 121.575 121.223 -0.139 0.000 2.027 139 L HA -0.094 4.246 4.340 -0.000 0.000 0.206 139 L C 2.110 178.756 176.870 -0.374 0.000 1.074 139 L CA 2.121 56.719 54.840 -0.404 0.000 0.745 139 L CB -1.230 40.319 42.059 -0.849 0.000 0.898 139 L HN -0.059 nan 8.230 nan 0.000 0.433 140 V N -2.674 117.059 119.914 -0.301 0.000 2.407 140 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 140 V C 2.538 178.376 176.094 -0.428 0.000 1.055 140 V CA 1.562 63.654 62.300 -0.346 0.000 1.049 140 V CB -1.276 30.369 31.823 -0.297 0.000 0.662 140 V HN 0.452 nan 8.190 nan 0.000 0.455 141 H N 0.903 119.830 119.070 -0.239 0.000 2.389 141 H HA 0.132 4.688 4.556 -0.000 0.000 0.299 141 H C 2.500 177.593 175.328 -0.393 0.000 1.081 141 H CA 1.840 57.718 56.048 -0.283 0.000 1.345 141 H CB -0.142 29.591 29.762 -0.049 0.000 1.393 141 H HN 0.586 nan 8.280 nan 0.000 0.520 142 A N 0.883 123.581 122.820 -0.204 0.000 1.930 142 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 142 A C 2.436 179.773 177.584 -0.412 0.000 1.175 142 A CA 0.892 52.774 52.037 -0.258 0.000 0.627 142 A CB -0.570 18.294 19.000 -0.228 0.000 0.815 142 A HN 0.257 nan 8.150 nan 0.000 0.443 143 L N 0.011 120.959 121.223 -0.459 0.000 2.156 143 L HA 0.059 4.399 4.340 -0.000 0.000 0.208 143 L C 2.364 178.884 176.870 -0.584 0.000 1.095 143 L CA 1.902 56.426 54.840 -0.526 0.000 0.770 143 L CB -0.924 40.859 42.059 -0.459 0.000 0.914 143 L HN 0.308 nan 8.230 nan 0.000 0.439 144 G N -1.245 107.142 108.800 -0.689 0.000 2.421 144 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 144 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 144 G C 1.506 175.938 174.900 -0.780 0.000 1.171 144 G CA 0.635 45.193 45.100 -0.903 0.000 0.775 144 G HN 0.398 nan 8.290 nan 0.000 0.543 145 E N 1.124 120.895 120.200 -0.715 0.000 2.077 145 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 145 E C 2.818 179.243 176.600 -0.292 0.000 0.989 145 E CA 1.188 57.448 56.400 -0.233 0.000 0.800 145 E CB -0.355 29.298 29.700 -0.079 0.000 0.746 145 E HN 0.270 nan 8.360 nan 0.000 0.452 146 A N 1.302 123.812 122.820 -0.517 0.000 1.877 146 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 146 A C 2.442 179.660 177.584 -0.611 0.000 1.186 146 A CA 1.262 52.806 52.037 -0.821 0.000 0.620 146 A CB -0.678 17.365 19.000 -1.595 0.000 0.822 146 A HN 0.305 nan 8.150 nan 0.000 0.443 147 L N -0.784 120.122 121.223 -0.529 0.000 2.291 147 L HA -0.033 4.307 4.340 -0.000 0.000 0.214 147 L C 2.709 179.458 176.870 -0.202 0.000 1.120 147 L CA 0.728 55.360 54.840 -0.346 0.000 0.799 147 L CB -0.786 41.055 42.059 -0.364 0.000 0.925 147 L HN 0.498 nan 8.230 nan 0.000 0.446 148 G N -0.275 108.416 108.800 -0.183 0.000 2.422 148 G HA2 0.071 4.031 3.960 -0.000 0.000 0.218 148 G HA3 0.071 4.031 3.960 -0.000 0.000 0.218 148 G C 1.293 176.164 174.900 -0.048 0.000 1.146 148 G CA 0.855 45.910 45.100 -0.075 0.000 0.769 148 G HN 0.514 nan 8.290 nan 0.000 0.547 149 G N 0.563 109.329 108.800 -0.057 0.000 2.677 149 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.321 149 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.321 149 G C 1.275 176.183 174.900 0.013 0.000 1.181 149 G CA 1.053 46.149 45.100 -0.006 0.000 0.965 149 G HN 0.526 nan 8.290 nan 0.000 0.548 150 K N 1.394 121.805 120.400 0.019 0.000 2.296 150 K HA 0.114 4.434 4.320 -0.000 0.000 0.200 150 K C 0.145 176.758 176.600 0.021 0.000 1.048 150 K CA 0.906 57.208 56.287 0.024 0.000 0.966 150 K CB 0.014 32.530 32.500 0.027 0.000 0.754 150 K HN 0.480 nan 8.250 nan 0.000 0.466 151 D N 1.130 121.540 120.400 0.017 0.000 2.277 151 D HA 0.160 4.800 4.640 -0.000 0.000 0.250 151 D C -0.183 176.128 176.300 0.019 0.000 1.032 151 D CA -0.266 53.746 54.000 0.020 0.000 0.947 151 D CB 1.238 42.049 40.800 0.020 0.000 1.159 151 D HN -0.142 nan 8.370 nan 0.000 0.460 152 K N 0.334 120.734 120.400 0.000 0.000 2.168 152 K HA 0.248 4.568 4.320 -0.000 0.000 0.258 152 K C -0.338 176.235 176.600 -0.044 0.000 1.010 152 K CA -0.507 55.750 56.287 -0.051 0.000 0.929 152 K CB 0.611 33.034 32.500 -0.128 0.000 0.998 152 K HN 0.431 nan 8.250 nan 0.000 0.479 153 Y N -1.467 118.756 120.300 -0.129 0.000 2.457 153 Y HA 0.656 5.206 4.550 0.000 0.000 0.333 153 Y C -0.581 175.188 175.900 -0.217 0.000 1.119 153 Y CA -1.469 56.531 58.100 -0.166 0.000 1.143 153 Y CB 0.983 39.354 38.460 -0.148 0.000 1.230 153 Y HN 0.483 nan 8.280 nan 0.000 0.469 154 A N 1.714 124.432 122.820 -0.171 0.000 2.301 154 A HA 0.670 4.990 4.320 -0.000 0.000 0.312 154 A C -0.569 176.980 177.584 -0.058 0.000 1.182 154 A CA -0.625 51.248 52.037 -0.275 0.000 0.826 154 A CB 0.282 19.064 19.000 -0.363 0.000 1.134 154 A HN 0.805 nan 8.150 nan 0.000 0.501 155 T N 2.127 116.630 114.554 -0.084 0.000 2.791 155 T HA 0.465 4.815 4.350 -0.000 0.000 0.288 155 T C -0.535 174.158 174.700 -0.011 0.000 0.999 155 T CA -0.252 61.856 62.100 0.013 0.000 0.952 155 T CB 1.005 69.925 68.868 0.086 0.000 0.938 155 T HN 0.394 nan 8.240 nan 0.000 0.444 156 V N 5.193 125.119 119.914 0.020 0.000 2.370 156 V HA 0.433 4.553 4.120 -0.000 0.000 0.279 156 V C 0.373 176.528 176.094 0.102 0.000 1.029 156 V CA -0.755 61.577 62.300 0.052 0.000 0.870 156 V CB 0.960 32.827 31.823 0.074 0.000 0.984 156 V HN 0.695 nan 8.190 nan 0.000 0.451 157 R N 4.106 124.619 120.500 0.022 0.000 2.346 157 R HA 0.669 5.009 4.340 -0.000 0.000 0.311 157 R C -1.303 175.085 176.300 0.147 0.000 0.983 157 R CA -0.458 55.587 56.100 -0.091 0.000 0.880 157 R CB 1.822 31.696 30.300 -0.711 0.000 1.100 157 R HN 0.589 nan 8.270 nan 0.000 0.453 158 F N 0.162 120.177 119.950 0.107 0.000 2.615 158 F HA 0.363 4.890 4.527 -0.000 0.000 0.312 158 F C 0.293 176.142 175.800 0.081 0.000 1.119 158 F CA -0.400 57.606 58.000 0.009 0.000 0.979 158 F CB 1.954 40.648 39.000 -0.509 0.000 1.266 158 F HN 0.711 nan 8.300 nan 0.000 0.444 159 G N 3.232 111.573 108.800 -0.766 0.000 2.356 159 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.296 159 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.296 159 G C -0.514 174.158 174.900 -0.380 0.000 1.022 159 G CA 0.692 45.352 45.100 -0.733 0.000 0.961 159 G HN 0.729 nan 8.290 nan 0.000 0.510 160 E N -0.406 119.579 120.200 -0.359 0.000 2.266 160 E HA 0.578 4.928 4.350 -0.000 0.000 0.268 160 E C -2.036 174.290 176.600 -0.456 0.000 0.879 160 E CA -2.295 53.789 56.400 -0.528 0.000 0.762 160 E CB 1.929 31.054 29.700 -0.958 0.000 1.199 160 E HN -0.011 nan 8.360 nan 0.000 0.422 161 P HA 0.126 nan 4.420 nan 0.000 0.228 161 P C -0.923 176.270 177.300 -0.178 0.000 1.748 161 P CA -0.048 62.938 63.100 -0.190 0.000 0.909 161 P CB -0.111 31.509 31.700 -0.133 0.000 1.882 162 L N 0.326 121.407 121.223 -0.236 0.000 2.301 162 L HA 0.392 4.732 4.340 -0.000 0.000 0.264 162 L C 0.813 177.736 176.870 0.088 0.000 1.016 162 L CA -1.136 53.642 54.840 -0.103 0.000 0.821 162 L CB 1.550 43.500 42.059 -0.181 0.000 1.346 162 L HN 0.028 nan 8.230 nan 0.000 0.429 163 S N -0.361 115.405 115.700 0.110 0.000 2.560 163 S HA 0.406 4.876 4.470 -0.000 0.000 0.284 163 S C 1.036 175.742 174.600 0.176 0.000 1.327 163 S CA 0.215 58.484 58.200 0.116 0.000 1.055 163 S CB 0.522 63.763 63.200 0.067 0.000 0.868 163 S HN 1.470 nan 8.310 nan 0.000 0.506 164 G N 1.339 110.211 108.800 0.121 0.000 2.168 164 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.263 164 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.263 164 G C -0.149 174.793 174.900 0.070 0.000 0.977 164 G CA 0.461 45.607 45.100 0.077 0.000 0.659 164 G HN 0.840 nan 8.290 nan 0.000 0.533 165 Y N 0.888 121.201 120.300 0.021 0.000 2.359 165 Y HA 0.403 4.953 4.550 -0.000 0.000 0.334 165 Y C 0.891 176.818 175.900 0.044 0.000 1.058 165 Y CA -0.175 57.942 58.100 0.029 0.000 1.244 165 Y CB 0.763 39.219 38.460 -0.008 0.000 1.187 165 Y HN 0.306 nan 8.280 nan 0.000 0.510 166 N N 0.998 119.799 118.700 0.169 0.000 2.530 166 N HA 0.064 4.804 4.740 -0.000 0.000 0.273 166 N C 0.347 176.014 175.510 0.262 0.000 1.173 166 N CA 0.288 53.461 53.050 0.205 0.000 0.967 166 N CB 0.834 39.452 38.487 0.219 0.000 1.109 166 N HN 0.673 nan 8.380 nan 0.000 0.453 167 T N -1.666 113.015 114.554 0.213 0.000 3.111 167 T HA 0.154 4.504 4.350 -0.000 0.000 0.284 167 T C -0.247 174.658 174.700 0.343 0.000 0.983 167 T CA -0.536 61.633 62.100 0.116 0.000 0.900 167 T CB -0.201 68.660 68.868 -0.010 0.000 1.132 167 T HN 0.452 nan 8.240 nan 0.000 0.531 168 D N 0.767 121.407 120.400 0.400 0.000 2.317 168 D HA 0.235 4.875 4.640 -0.000 0.000 0.234 168 D C 0.452 176.994 176.300 0.402 0.000 1.112 168 D CA -0.829 53.384 54.000 0.355 0.000 0.840 168 D CB 0.974 41.907 40.800 0.221 0.000 1.078 168 D HN 0.057 nan 8.370 nan 0.000 0.486 169 F N 4.885 125.001 119.950 0.276 0.000 2.120 169 F HA -0.265 4.262 4.527 -0.000 0.000 0.300 169 F C 1.666 177.526 175.800 0.099 0.000 1.095 169 F CA 1.506 59.578 58.000 0.120 0.000 1.249 169 F CB 0.096 39.196 39.000 0.166 0.000 0.995 169 F HN 0.382 nan 8.300 nan 0.000 0.480 170 N N 0.058 118.899 118.700 0.235 0.000 2.244 170 N HA -0.127 4.613 4.740 -0.000 0.000 0.183 170 N C 1.985 177.502 175.510 0.011 0.000 1.016 170 N CA 1.410 54.532 53.050 0.120 0.000 0.866 170 N CB -0.556 38.045 38.487 0.190 0.000 0.980 170 N HN 0.249 nan 8.380 nan 0.000 0.430 171 V N 0.788 120.729 119.914 0.045 0.000 2.548 171 V HA -0.143 3.977 4.120 -0.000 0.000 0.249 171 V C 1.927 178.000 176.094 -0.035 0.000 1.055 171 V CA 0.861 63.180 62.300 0.031 0.000 1.065 171 V CB -0.605 31.270 31.823 0.086 0.000 0.681 171 V HN 0.135 nan 8.190 nan 0.000 0.462 172 F N 1.846 121.590 119.950 -0.343 0.000 2.102 172 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 172 F C 2.315 177.802 175.800 -0.522 0.000 1.105 172 F CA 2.198 59.857 58.000 -0.569 0.000 1.239 172 F CB -0.607 37.660 39.000 -1.222 0.000 0.991 172 F HN 0.116 nan 8.300 nan 0.000 0.474 173 V N -1.872 117.621 119.914 -0.702 0.000 2.759 173 V HA -0.191 3.929 4.120 -0.000 0.000 0.256 173 V C 2.164 178.021 176.094 -0.394 0.000 1.080 173 V CA 2.157 64.066 62.300 -0.653 0.000 1.101 173 V CB -0.926 30.631 31.823 -0.443 0.000 0.698 173 V HN 0.450 nan 8.190 nan 0.000 0.477 174 D N 0.738 121.000 120.400 -0.230 0.000 2.097 174 D HA -0.200 4.440 4.640 -0.000 0.000 0.197 174 D C 1.738 177.895 176.300 -0.239 0.000 0.984 174 D CA 1.738 55.676 54.000 -0.103 0.000 0.826 174 D CB -0.015 40.802 40.800 0.028 0.000 0.973 174 D HN 0.483 nan 8.370 nan 0.000 0.460 175 D N 0.463 120.728 120.400 -0.225 0.000 2.144 175 D HA -0.103 4.537 4.640 -0.000 0.000 0.199 175 D C 2.281 178.412 176.300 -0.282 0.000 0.984 175 D CA 0.454 54.335 54.000 -0.199 0.000 0.834 175 D CB -0.185 40.543 40.800 -0.120 0.000 0.955 175 D HN 0.395 nan 8.370 nan 0.000 0.465 176 I N 1.074 121.381 120.570 -0.439 0.000 2.202 176 I HA -0.225 3.946 4.170 -0.000 0.000 0.242 176 I C 2.511 178.403 176.117 -0.376 0.000 1.091 176 I CA 0.892 61.931 61.300 -0.435 0.000 1.368 176 I CB -0.232 37.392 38.000 -0.627 0.000 1.058 176 I HN -0.083 nan 8.210 nan 0.000 0.410 177 A N 1.035 123.559 122.820 -0.493 0.000 1.883 177 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 177 A C 2.447 179.718 177.584 -0.522 0.000 1.186 177 A CA 2.049 53.711 52.037 -0.626 0.000 0.624 177 A CB -0.724 17.593 19.000 -1.137 0.000 0.822 177 A HN 0.384 nan 8.150 nan 0.000 0.444 178 R N -0.360 119.850 120.500 -0.483 0.000 2.081 178 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 178 R C 2.258 178.496 176.300 -0.104 0.000 1.131 178 R CA 1.556 57.494 56.100 -0.270 0.000 0.960 178 R CB -0.457 29.734 30.300 -0.181 0.000 0.856 178 R HN 0.418 nan 8.270 nan 0.000 0.436 179 A N 1.045 123.819 122.820 -0.077 0.000 1.877 179 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 179 A C 2.239 179.878 177.584 0.091 0.000 1.186 179 A CA 1.702 53.776 52.037 0.062 0.000 0.620 179 A CB -0.453 18.543 19.000 -0.007 0.000 0.822 179 A HN 0.393 nan 8.150 nan 0.000 0.443 180 M N -0.906 118.709 119.600 0.025 0.000 2.296 180 M HA -0.003 4.477 4.480 -0.000 0.000 0.265 180 M C 1.905 178.346 176.300 0.235 0.000 1.064 180 M CA 0.986 56.369 55.300 0.139 0.000 1.109 180 M CB -0.359 32.307 32.600 0.110 0.000 1.396 180 M HN 0.349 nan 8.290 nan 0.000 0.430 181 L N -0.533 120.764 121.223 0.123 0.000 2.240 181 L HA -0.147 4.193 4.340 -0.000 0.000 0.211 181 L C 1.950 178.849 176.870 0.049 0.000 1.106 181 L CA 1.090 56.012 54.840 0.138 0.000 0.793 181 L CB -0.114 41.966 42.059 0.036 0.000 0.927 181 L HN 0.374 nan 8.230 nan 0.000 0.446 182 Q N -2.176 117.610 119.800 -0.023 0.000 2.214 182 Q HA 0.206 4.546 4.340 -0.000 0.000 0.229 182 Q C -0.376 175.326 176.000 -0.496 0.000 0.835 182 Q CA 0.044 55.690 55.803 -0.262 0.000 0.953 182 Q CB 1.095 29.582 28.738 -0.419 0.000 1.131 182 Q HN 0.417 nan 8.270 nan 0.000 0.501 183 H N -1.085 118.105 119.070 0.199 0.000 2.895 183 H HA 0.302 4.858 4.556 -0.000 0.000 0.373 183 H C 0.003 175.239 175.328 -0.155 0.000 1.174 183 H CA -0.539 55.554 56.048 0.074 0.000 1.144 183 H CB 1.857 31.615 29.762 -0.006 0.000 1.793 183 H HN -0.078 nan 8.280 nan 0.000 0.551 184 R N 0.851 121.044 120.500 -0.511 0.000 2.100 184 R HA 0.124 4.464 4.340 -0.000 0.000 0.220 184 R C -0.198 175.889 176.300 -0.355 0.000 1.091 184 R CA 0.627 56.141 56.100 -0.977 0.000 0.986 184 R CB 0.499 30.085 30.300 -1.189 0.000 0.888 184 R HN 0.225 nan 8.270 nan 0.000 0.444 185 V N 2.279 122.084 119.914 -0.182 0.000 2.407 185 V HA 0.385 4.505 4.120 -0.000 0.000 0.291 185 V C -0.505 175.570 176.094 -0.031 0.000 1.018 185 V CA -0.583 61.653 62.300 -0.107 0.000 0.842 185 V CB 1.684 33.446 31.823 -0.102 0.000 0.996 185 V HN 0.097 nan 8.190 nan 0.000 0.426 186 I N 4.708 125.253 120.570 -0.041 0.000 2.545 186 I HA 0.584 4.754 4.170 -0.000 0.000 0.292 186 I C -0.707 175.383 176.117 -0.045 0.000 1.040 186 I CA -0.984 60.306 61.300 -0.017 0.000 1.068 186 I CB 2.425 40.416 38.000 -0.014 0.000 1.251 186 I HN 0.244 nan 8.210 nan 0.000 0.424 187 V N 6.748 126.650 119.914 -0.019 0.000 2.448 187 V HA 0.463 4.583 4.120 -0.000 0.000 0.295 187 V C -0.145 175.933 176.094 -0.026 0.000 1.025 187 V CA -0.450 61.801 62.300 -0.082 0.000 0.859 187 V CB 2.051 33.771 31.823 -0.171 0.000 0.988 187 V HN 0.471 nan 8.190 nan 0.000 0.431 188 I N 3.995 124.564 120.570 -0.002 0.000 2.354 188 I HA 0.334 4.504 4.170 -0.000 0.000 0.286 188 I C -0.618 175.559 176.117 0.100 0.000 1.007 188 I CA -0.328 61.034 61.300 0.102 0.000 1.167 188 I CB 1.557 39.657 38.000 0.168 0.000 1.320 188 I HN 0.525 nan 8.210 nan 0.000 0.458 189 D N 5.944 126.426 120.400 0.136 0.000 2.396 189 D HA 0.259 4.899 4.640 -0.000 0.000 0.225 189 D C -0.365 176.057 176.300 0.203 0.000 1.121 189 D CA 0.455 54.546 54.000 0.152 0.000 0.853 189 D CB 0.816 41.740 40.800 0.208 0.000 1.043 189 D HN 0.495 nan 8.370 nan 0.000 0.500 190 S N 3.317 119.101 115.700 0.139 0.000 3.225 190 S HA -0.132 4.338 4.470 -0.000 0.000 0.812 190 S C 0.402 175.080 174.600 0.130 0.000 0.610 190 S CA -0.432 57.829 58.200 0.101 0.000 1.518 190 S CB -1.104 62.123 63.200 0.044 0.000 1.023 190 S HN 0.602 nan 8.310 nan 0.000 0.891 191 L N 3.318 124.618 121.223 0.128 0.000 2.611 191 L HA 0.174 4.514 4.340 -0.000 0.000 0.229 191 L C 1.470 178.419 176.870 0.131 0.000 1.137 191 L CA 0.174 55.116 54.840 0.169 0.000 0.901 191 L CB -0.155 41.995 42.059 0.151 0.000 1.098 191 L HN 0.644 nan 8.230 nan 0.000 0.456 192 K N 0.188 120.627 120.400 0.065 0.000 2.188 192 K HA -0.074 4.246 4.320 -0.000 0.000 0.246 192 K C 0.658 177.271 176.600 0.022 0.000 1.026 192 K CA 0.325 56.624 56.287 0.019 0.000 0.871 192 K CB 0.482 32.958 32.500 -0.040 0.000 1.042 192 K HN 0.121 nan 8.250 nan 0.000 0.509 193 N N -1.827 116.874 118.700 0.001 0.000 3.078 193 N HA -0.271 4.469 4.740 -0.000 0.000 0.221 193 N C 0.231 175.821 175.510 0.134 0.000 0.163 193 N CA 1.690 54.756 53.050 0.027 0.000 3.866 193 N CB -1.623 36.819 38.487 -0.076 0.000 1.005 193 N HN 0.470 nan 8.380 nan 0.000 0.246 194 V N 3.198 123.262 119.914 0.251 0.000 3.051 194 V HA 0.389 4.509 4.120 -0.000 0.000 0.306 194 V C 1.377 177.573 176.094 0.171 0.000 1.083 194 V CA 0.140 62.601 62.300 0.267 0.000 1.104 194 V CB -0.076 31.999 31.823 0.420 0.000 1.027 194 V HN 0.397 nan 8.190 nan 0.000 0.483 208 S N 5.804 121.469 115.700 -0.058 0.000 2.584 208 S HA 0.330 4.800 4.470 -0.000 0.000 0.270 208 S C 1.192 175.763 174.600 -0.047 0.000 1.346 208 S CA -0.185 57.960 58.200 -0.091 0.000 1.018 208 S CB 1.210 64.297 63.200 -0.189 0.000 0.899 208 S HN 0.689 nan 8.310 nan 0.000 0.542 209 R N 1.316 121.797 120.500 -0.032 0.000 2.096 209 R HA -0.035 4.305 4.340 -0.000 0.000 0.235 209 R C 2.551 178.900 176.300 0.082 0.000 1.127 209 R CA 1.358 57.484 56.100 0.043 0.000 0.968 209 R CB -1.119 29.197 30.300 0.027 0.000 0.861 209 R HN 0.878 nan 8.270 nan 0.000 0.440 210 G N 0.688 109.473 108.800 -0.026 0.000 2.421 210 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.216 210 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.216 210 G C 1.543 176.463 174.900 0.032 0.000 1.171 210 G CA 0.791 45.902 45.100 0.019 0.000 0.775 210 G HN 0.409 nan 8.290 nan 0.000 0.543 211 A N 0.244 122.914 122.820 -0.251 0.000 1.902 211 A HA 0.048 4.368 4.320 -0.000 0.000 0.217 211 A C 2.188 179.866 177.584 0.157 0.000 1.181 211 A CA 1.607 53.638 52.037 -0.011 0.000 0.623 211 A CB -0.545 18.406 19.000 -0.082 0.000 0.818 211 A HN 0.392 nan 8.150 nan 0.000 0.443 212 F N 1.130 121.088 119.950 0.013 0.000 2.146 212 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 212 F C 1.789 177.625 175.800 0.060 0.000 1.096 212 F CA 1.902 59.924 58.000 0.036 0.000 1.275 212 F CB -0.118 38.890 39.000 0.014 0.000 1.008 212 F HN 0.230 nan 8.300 nan 0.000 0.480 213 D N 0.445 120.926 120.400 0.134 0.000 2.097 213 D HA -0.185 4.455 4.640 -0.000 0.000 0.195 213 D C 2.527 178.828 176.300 0.002 0.000 0.989 213 D CA 1.020 55.055 54.000 0.058 0.000 0.827 213 D CB -0.676 40.204 40.800 0.133 0.000 0.966 213 D HN 0.240 nan 8.370 nan 0.000 0.456 214 L N 0.991 122.269 121.223 0.091 0.000 2.012 214 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 214 L C 2.282 179.158 176.870 0.009 0.000 1.073 214 L CA 1.317 56.206 54.840 0.082 0.000 0.748 214 L CB -0.817 41.385 42.059 0.239 0.000 0.891 214 L HN 0.071 nan 8.230 nan 0.000 0.431 215 L N 0.336 121.551 121.223 -0.013 0.000 2.127 215 L HA -0.173 4.167 4.340 -0.000 0.000 0.211 215 L C 2.560 179.348 176.870 -0.136 0.000 1.089 215 L CA 2.283 57.084 54.840 -0.064 0.000 0.757 215 L CB -0.617 41.389 42.059 -0.088 0.000 0.899 215 L HN 0.523 nan 8.230 nan 0.000 0.434 216 S N -3.168 112.396 115.700 -0.226 0.000 2.556 216 S HA 0.110 4.580 4.470 -0.000 0.000 0.216 216 S C 1.128 175.672 174.600 -0.094 0.000 0.970 216 S CA 0.126 58.208 58.200 -0.197 0.000 0.912 216 S CB -0.125 62.879 63.200 -0.327 0.000 0.790 216 S HN 0.439 nan 8.310 nan 0.000 0.504 217 D N 1.429 121.789 120.400 -0.066 0.000 2.525 217 D HA 0.260 4.900 4.640 -0.000 0.000 0.248 217 D C 1.705 177.989 176.300 -0.027 0.000 1.000 217 D CA 0.058 54.039 54.000 -0.032 0.000 0.923 217 D CB -0.315 40.467 40.800 -0.030 0.000 1.101 217 D HN 0.318 nan 8.370 nan 0.000 0.493 218 I N 1.580 122.126 120.570 -0.039 0.000 2.185 218 I HA -0.257 3.913 4.170 -0.000 0.000 0.246 218 I C 2.105 178.220 176.117 -0.003 0.000 1.088 218 I CA 1.762 63.040 61.300 -0.038 0.000 1.347 218 I CB -0.048 37.925 38.000 -0.046 0.000 1.041 218 I HN 0.013 nan 8.210 nan 0.000 0.415 219 G N -0.200 108.600 108.800 -0.001 0.000 2.421 219 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 219 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 219 G C 1.718 176.639 174.900 0.035 0.000 1.171 219 G CA 0.730 45.835 45.100 0.009 0.000 0.775 219 G HN 0.570 nan 8.290 nan 0.000 0.543 220 A N 0.387 123.235 122.820 0.047 0.000 1.930 220 A HA 0.102 4.422 4.320 -0.000 0.000 0.217 220 A C 2.466 180.156 177.584 0.176 0.000 1.175 220 A CA 1.688 53.779 52.037 0.090 0.000 0.627 220 A CB -0.323 18.729 19.000 0.088 0.000 0.815 220 A HN 0.390 nan 8.150 nan 0.000 0.443 221 M N -0.454 119.246 119.600 0.166 0.000 2.086 221 M HA -0.156 4.324 4.480 -0.000 0.000 0.261 221 M C 2.570 179.137 176.300 0.446 0.000 1.067 221 M CA 1.619 57.100 55.300 0.302 0.000 1.116 221 M CB -0.442 32.154 32.600 -0.006 0.000 1.348 221 M HN 0.460 nan 8.290 nan 0.000 0.407 222 A N 0.318 123.271 122.820 0.222 0.000 1.877 222 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 222 A C 2.366 180.030 177.584 0.133 0.000 1.186 222 A CA 1.962 54.108 52.037 0.182 0.000 0.620 222 A CB -1.040 18.009 19.000 0.082 0.000 0.822 222 A HN 0.508 nan 8.150 nan 0.000 0.443 223 A N -0.713 122.148 122.820 0.069 0.000 1.933 223 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 223 A C 2.416 179.967 177.584 -0.054 0.000 1.175 223 A CA 2.009 54.017 52.037 -0.047 0.000 0.628 223 A CB -0.755 18.206 19.000 -0.065 0.000 0.814 223 A HN 0.444 nan 8.150 nan 0.000 0.444 224 S N -0.865 114.910 115.700 0.124 0.000 2.383 224 S HA -0.125 4.345 4.470 -0.000 0.000 0.227 224 S C 2.093 176.811 174.600 0.196 0.000 1.026 224 S CA 1.578 59.892 58.200 0.191 0.000 0.981 224 S CB -0.236 63.097 63.200 0.222 0.000 0.818 224 S HN 0.650 nan 8.310 nan 0.000 0.472 225 R N 0.874 121.451 120.500 0.129 0.000 2.119 225 R HA 0.093 4.433 4.340 -0.000 0.000 0.222 225 R C 1.313 177.808 176.300 0.326 0.000 1.088 225 R CA 1.388 57.539 56.100 0.086 0.000 0.984 225 R CB -0.443 29.982 30.300 0.209 0.000 0.884 225 R HN 0.403 nan 8.270 nan 0.000 0.447 226 G N -0.892 108.043 108.800 0.225 0.000 2.134 226 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.209 226 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.209 226 G C 0.217 175.263 174.900 0.242 0.000 0.993 226 G CA 0.106 45.320 45.100 0.191 0.000 0.669 226 G HN 0.596 nan 8.290 nan 0.000 0.519 227 C N -0.932 118.498 119.300 0.217 0.000 2.349 227 C HA 0.920 5.380 4.460 -0.000 0.000 0.361 227 C C 0.695 175.696 174.990 0.017 0.000 1.189 227 C CA -0.919 58.142 59.018 0.072 0.000 2.155 227 C CB 1.814 29.636 27.740 0.137 0.000 2.336 227 C HN 1.053 nan 8.230 nan 0.000 0.540 228 V N 2.007 121.897 119.914 -0.039 0.000 2.495 228 V HA 0.670 4.790 4.120 -0.000 0.000 0.298 228 V C -0.656 175.412 176.094 -0.043 0.000 1.031 228 V CA -0.245 62.034 62.300 -0.036 0.000 0.871 228 V CB 1.801 33.593 31.823 -0.052 0.000 0.988 228 V HN 0.910 nan 8.190 nan 0.000 0.432 229 V N 8.372 128.268 119.914 -0.030 0.000 2.328 229 V HA 0.480 4.600 4.120 -0.000 0.000 0.278 229 V C -0.006 176.060 176.094 -0.047 0.000 1.021 229 V CA -0.335 61.944 62.300 -0.035 0.000 0.838 229 V CB 1.369 33.179 31.823 -0.022 0.000 0.999 229 V HN 0.720 nan 8.190 nan 0.000 0.447 230 I N 4.906 125.430 120.570 -0.077 0.000 2.306 230 I HA 0.624 4.794 4.170 -0.000 0.000 0.288 230 I C 0.488 176.559 176.117 -0.076 0.000 1.036 230 I CA -0.107 61.132 61.300 -0.102 0.000 1.221 230 I CB 1.148 39.039 38.000 -0.182 0.000 1.385 230 I HN 0.635 nan 8.210 nan 0.000 0.472 231 A N 4.935 127.734 122.820 -0.035 0.000 2.303 231 A HA 0.684 5.004 4.320 -0.000 0.000 0.320 231 A C 0.139 177.729 177.584 0.010 0.000 1.192 231 A CA -0.553 51.490 52.037 0.009 0.000 0.821 231 A CB 0.994 20.028 19.000 0.057 0.000 1.188 231 A HN 0.685 nan 8.150 nan 0.000 0.492 232 S N 1.547 117.259 115.700 0.019 0.000 2.565 232 S HA 0.647 5.117 4.470 -0.000 0.000 0.274 232 S C -0.583 174.053 174.600 0.060 0.000 1.309 232 S CA -0.431 57.788 58.200 0.031 0.000 1.043 232 S CB 1.120 64.338 63.200 0.031 0.000 0.939 232 S HN 1.475 nan 8.310 nan 0.000 0.504 233 L N 2.346 123.609 121.223 0.065 0.000 2.555 233 L HA 0.549 4.889 4.340 -0.000 0.000 0.264 233 L C -1.680 175.229 176.870 0.065 0.000 0.972 233 L CA -0.442 54.438 54.840 0.066 0.000 0.876 233 L CB 1.346 43.444 42.059 0.065 0.000 1.216 233 L HN 0.764 nan 8.230 nan 0.000 0.415 234 N N 6.376 125.108 118.700 0.054 0.000 2.444 234 N HA 0.477 5.217 4.740 -0.000 0.000 0.271 234 N C -2.181 173.351 175.510 0.036 0.000 1.069 234 N CA -1.180 51.899 53.050 0.048 0.000 0.965 234 N CB 1.153 39.662 38.487 0.037 0.000 1.092 234 N HN 0.442 nan 8.380 nan 0.000 0.476 235 P HA 0.016 nan 4.420 nan 0.000 0.261 235 P C 0.161 177.471 177.300 0.017 0.000 1.650 235 P CA 0.045 63.161 63.100 0.025 0.000 0.846 235 P CB -0.171 31.543 31.700 0.023 0.000 1.758 236 T N -0.016 114.547 114.554 0.015 0.000 2.217 236 T HA -0.209 4.141 4.350 -0.000 0.000 0.206 236 T C 1.015 175.717 174.700 0.004 0.000 1.634 236 T CA 1.449 63.553 62.100 0.006 0.000 1.183 236 T CB -1.043 67.826 68.868 0.000 0.000 0.861 236 T HN 0.362 nan 8.240 nan 0.000 0.392 237 S N 1.619 117.320 115.700 0.003 0.000 2.593 237 S HA -0.044 4.426 4.470 -0.000 0.000 0.300 237 S C 0.633 175.236 174.600 0.005 0.000 1.267 237 S CA -0.073 58.129 58.200 0.003 0.000 1.065 237 S CB -0.369 62.833 63.200 0.003 0.000 0.807 237 S HN 0.448 nan 8.310 nan 0.000 0.499 238 N N 3.082 121.784 118.700 0.002 0.000 2.378 238 N HA 0.046 4.786 4.740 -0.000 0.000 0.243 238 N C -1.012 174.500 175.510 0.003 0.000 1.137 238 N CA -0.166 52.886 53.050 0.003 0.000 0.862 238 N CB 0.200 38.687 38.487 0.000 0.000 1.116 238 N HN 0.608 nan 8.380 nan 0.000 0.499 239 D N 1.506 121.909 120.400 0.005 0.000 2.365 239 D HA -0.031 4.609 4.640 -0.000 0.000 0.237 239 D C 1.219 177.524 176.300 0.008 0.000 1.190 239 D CA -0.492 53.511 54.000 0.005 0.000 0.867 239 D CB 0.565 41.368 40.800 0.005 0.000 1.050 239 D HN 0.216 nan 8.370 nan 0.000 0.491 240 D N 3.665 124.069 120.400 0.007 0.000 2.401 240 D HA -0.308 4.332 4.640 -0.000 0.000 0.217 240 D C 1.191 177.499 176.300 0.013 0.000 0.978 240 D CA 0.930 54.936 54.000 0.009 0.000 0.951 240 D CB 0.023 40.827 40.800 0.007 0.000 0.879 240 D HN 0.681 nan 8.370 nan 0.000 0.497 241 K N 1.205 121.613 120.400 0.013 0.000 2.262 241 K HA -0.017 4.303 4.320 -0.000 0.000 0.200 241 K C 2.435 179.049 176.600 0.023 0.000 1.049 241 K CA 0.796 57.093 56.287 0.016 0.000 0.979 241 K CB -0.316 32.192 32.500 0.012 0.000 0.773 241 K HN 0.408 nan 8.250 nan 0.000 0.474 242 I N -2.427 118.157 120.570 0.023 0.000 4.035 242 I HA 0.110 4.280 4.170 -0.000 0.000 0.321 242 I C 1.384 177.519 176.117 0.029 0.000 1.289 242 I CA -0.259 61.059 61.300 0.030 0.000 1.236 242 I CB 0.504 38.520 38.000 0.028 0.000 1.076 242 I HN -0.193 nan 8.210 nan 0.000 0.418 243 V N 1.704 121.632 119.914 0.022 0.000 2.626 243 V HA -0.166 3.954 4.120 -0.000 0.000 0.252 243 V C 2.495 178.603 176.094 0.023 0.000 1.067 243 V CA 2.042 64.354 62.300 0.020 0.000 1.081 243 V CB -0.695 31.136 31.823 0.014 0.000 0.686 243 V HN 0.428 nan 8.190 nan 0.000 0.468 244 E N -0.080 120.135 120.200 0.025 0.000 2.299 244 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 244 E C 1.738 178.359 176.600 0.036 0.000 0.998 244 E CA 0.300 56.716 56.400 0.027 0.000 0.851 244 E CB -0.070 29.645 29.700 0.025 0.000 0.795 244 E HN 0.439 nan 8.360 nan 0.000 0.492 245 L N -0.588 120.660 121.223 0.042 0.000 2.313 245 L HA 0.032 4.372 4.340 -0.000 0.000 0.214 245 L C 1.652 178.551 176.870 0.049 0.000 1.119 245 L CA 1.027 55.900 54.840 0.055 0.000 0.809 245 L CB -0.022 42.076 42.059 0.064 0.000 0.933 245 L HN 0.022 nan 8.230 nan 0.000 0.449 246 V N -0.570 119.368 119.914 0.041 0.000 2.446 246 V HA -0.151 3.969 4.120 -0.000 0.000 0.244 246 V C 2.392 178.505 176.094 0.032 0.000 1.039 246 V CA 1.457 63.780 62.300 0.039 0.000 1.045 246 V CB -0.504 31.340 31.823 0.035 0.000 0.681 246 V HN 0.391 nan 8.190 nan 0.000 0.459 247 K N -0.045 120.371 120.400 0.028 0.000 2.288 247 K HA -0.170 4.150 4.320 -0.000 0.000 0.201 247 K C 2.077 178.690 176.600 0.022 0.000 1.048 247 K CA 1.196 57.496 56.287 0.022 0.000 0.956 247 K CB 0.045 32.556 32.500 0.018 0.000 0.746 247 K HN 0.369 nan 8.250 nan 0.000 0.461 248 E N 1.366 121.583 120.200 0.028 0.000 2.051 248 E HA -0.038 4.312 4.350 -0.000 0.000 0.189 248 E C 1.826 178.439 176.600 0.022 0.000 0.979 248 E CA 1.241 57.658 56.400 0.028 0.000 0.803 248 E CB -0.139 29.585 29.700 0.041 0.000 0.761 248 E HN 0.191 nan 8.360 nan 0.000 0.451 249 A N 0.150 122.985 122.820 0.025 0.000 1.883 249 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 249 A C 2.440 180.032 177.584 0.014 0.000 1.186 249 A CA 2.175 54.222 52.037 0.017 0.000 0.624 249 A CB -0.875 18.143 19.000 0.030 0.000 0.822 249 A HN 0.308 nan 8.150 nan 0.000 0.444 250 S N -1.005 114.706 115.700 0.019 0.000 2.368 250 S HA -0.137 4.333 4.470 -0.000 0.000 0.224 250 S C 2.090 176.693 174.600 0.006 0.000 1.029 250 S CA 1.299 59.508 58.200 0.015 0.000 0.988 250 S CB -0.310 62.903 63.200 0.021 0.000 0.838 250 S HN 0.659 nan 8.310 nan 0.000 0.462 251 R N 0.952 121.456 120.500 0.007 0.000 2.057 251 R HA 0.024 4.364 4.340 -0.000 0.000 0.229 251 R C 1.679 177.977 176.300 -0.002 0.000 1.136 251 R CA 1.698 57.800 56.100 0.002 0.000 0.952 251 R CB -0.181 30.122 30.300 0.007 0.000 0.848 251 R HN 0.292 nan 8.270 nan 0.000 0.430 252 S N 0.058 115.758 115.700 0.001 0.000 2.512 252 S HA 0.175 4.645 4.470 -0.000 0.000 0.216 252 S C 0.689 175.282 174.600 -0.011 0.000 1.006 252 S CA -0.265 57.933 58.200 -0.003 0.000 0.915 252 S CB 0.485 63.687 63.200 0.004 0.000 0.824 252 S HN 0.368 nan 8.310 nan 0.000 0.497 253 N N 1.353 120.045 118.700 -0.013 0.000 2.205 253 N HA 0.225 4.965 4.740 -0.000 0.000 0.201 253 N C -0.544 174.956 175.510 -0.015 0.000 1.128 253 N CA 0.138 53.175 53.050 -0.022 0.000 0.867 253 N CB 0.783 39.250 38.487 -0.033 0.000 0.996 253 N HN 0.122 nan 8.380 nan 0.000 0.503 254 S N -0.533 115.159 115.700 -0.013 0.000 2.501 254 S HA 0.313 4.783 4.470 -0.000 0.000 0.301 254 S C 1.086 175.671 174.600 -0.025 0.000 1.096 254 S CA -0.529 57.663 58.200 -0.014 0.000 1.063 254 S CB 2.450 65.645 63.200 -0.008 0.000 1.042 254 S HN 0.045 nan 8.310 nan 0.000 0.494 255 T N 1.793 116.329 114.554 -0.030 0.000 2.937 255 T HA 0.122 4.472 4.350 -0.000 0.000 0.260 255 T C 0.507 175.172 174.700 -0.058 0.000 1.051 255 T CA 0.700 62.771 62.100 -0.049 0.000 1.141 255 T CB 0.109 68.948 68.868 -0.049 0.000 0.879 255 T HN 0.492 nan 8.240 nan 0.000 0.459 256 S N -0.154 115.524 115.700 -0.036 0.000 2.595 256 S HA 0.718 5.188 4.470 -0.000 0.000 0.281 256 S C -1.470 173.119 174.600 -0.018 0.000 1.117 256 S CA -0.768 57.413 58.200 -0.033 0.000 0.873 256 S CB 2.257 65.454 63.200 -0.006 0.000 1.108 256 S HN 0.214 nan 8.310 nan 0.000 0.477 257 L N 2.080 123.291 121.223 -0.019 0.000 2.408 257 L HA 0.728 5.068 4.340 -0.000 0.000 0.268 257 L C -1.713 175.160 176.870 0.006 0.000 0.986 257 L CA -0.704 54.135 54.840 -0.002 0.000 0.820 257 L CB 1.813 43.871 42.059 -0.003 0.000 1.303 257 L HN 0.467 nan 8.230 nan 0.000 0.411 258 V N 5.565 125.502 119.914 0.038 0.000 2.409 258 V HA 0.446 4.566 4.120 -0.000 0.000 0.290 258 V C -0.203 176.019 176.094 0.213 0.000 1.017 258 V CA -0.443 61.907 62.300 0.083 0.000 0.841 258 V CB 1.603 33.430 31.823 0.007 0.000 1.003 258 V HN 0.582 nan 8.190 nan 0.000 0.426 259 I N 2.300 123.010 120.570 0.234 0.000 2.569 259 I HA 0.835 5.005 4.170 -0.000 0.000 0.296 259 I C 0.403 176.596 176.117 0.127 0.000 1.028 259 I CA -0.502 60.925 61.300 0.211 0.000 1.082 259 I CB 2.431 40.472 38.000 0.067 0.000 1.264 259 I HN 0.555 nan 8.210 nan 0.000 0.429 260 S N 3.205 118.792 115.700 -0.188 0.000 2.593 260 S HA 0.551 5.021 4.470 -0.000 0.000 0.269 260 S C 0.323 174.696 174.600 -0.378 0.000 1.334 260 S CA 0.035 57.784 58.200 -0.752 0.000 1.015 260 S CB 1.140 63.725 63.200 -1.024 0.000 0.912 260 S HN 0.918 nan 8.310 nan 0.000 0.541 261 T N -2.001 112.319 114.554 -0.389 0.000 2.804 261 T HA 0.469 4.819 4.350 -0.000 0.000 0.272 261 T C 0.053 174.638 174.700 -0.192 0.000 0.986 261 T CA -0.264 61.708 62.100 -0.213 0.000 0.999 261 T CB 0.659 69.437 68.868 -0.151 0.000 1.307 261 T HN 0.576 nan 8.240 nan 0.000 0.586 262 D N -0.452 119.875 120.400 -0.122 0.000 2.349 262 D HA 0.114 4.754 4.640 -0.000 0.000 0.224 262 D C 0.393 176.642 176.300 -0.085 0.000 1.029 262 D CA -0.056 53.887 54.000 -0.095 0.000 0.879 262 D CB -0.475 40.287 40.800 -0.063 0.000 0.906 262 D HN 0.308 nan 8.370 nan 0.000 0.528 263 V N 1.709 121.565 119.914 -0.097 0.000 2.394 263 V HA 0.104 4.224 4.120 -0.000 0.000 0.282 263 V C 0.065 176.102 176.094 -0.094 0.000 1.031 263 V CA -1.000 61.258 62.300 -0.069 0.000 0.881 263 V CB 1.471 33.268 31.823 -0.044 0.000 0.982 263 V HN 0.017 nan 8.190 nan 0.000 0.451 264 D N 3.976 124.343 120.400 -0.056 0.000 2.493 264 D HA 0.249 4.889 4.640 -0.000 0.000 0.240 264 D C 1.267 177.553 176.300 -0.023 0.000 1.142 264 D CA 1.700 55.674 54.000 -0.042 0.000 0.872 264 D CB 1.206 42.012 40.800 0.010 0.000 1.173 264 D HN 0.996 nan 8.370 nan 0.000 0.467 265 G N 2.711 111.489 108.800 -0.037 0.000 2.205 265 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.261 265 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.261 265 G C 0.378 175.309 174.900 0.051 0.000 0.980 265 G CA 0.460 45.583 45.100 0.040 0.000 0.632 265 G HN 0.596 nan 8.290 nan 0.000 0.533 266 E N -0.342 119.797 120.200 -0.102 0.000 2.216 266 E HA 0.558 4.908 4.350 -0.000 0.000 0.279 266 E C -0.611 175.850 176.600 -0.231 0.000 0.997 266 E CA -1.047 55.325 56.400 -0.046 0.000 0.817 266 E CB 0.651 30.326 29.700 -0.042 0.000 1.096 266 E HN 0.291 nan 8.360 nan 0.000 0.393 267 W N 1.841 123.122 121.300 -0.032 0.000 2.950 267 W HA 0.345 5.005 4.660 0.000 0.000 0.340 267 W C -0.550 175.929 176.519 -0.066 0.000 1.139 267 W CA -0.644 56.674 57.345 -0.044 0.000 1.188 267 W CB 1.594 31.026 29.460 -0.048 0.000 1.426 267 W HN 0.407 nan 8.180 nan 0.000 0.531 268 Q N 1.228 121.117 119.800 0.150 0.000 2.316 268 Q HA 0.640 4.980 4.340 -0.000 0.000 0.264 268 Q C -1.398 174.577 176.000 -0.042 0.000 0.987 268 Q CA -0.586 55.222 55.803 0.008 0.000 0.852 268 Q CB 1.917 30.648 28.738 -0.012 0.000 1.287 268 Q HN 0.381 nan 8.270 nan 0.000 0.448 269 V N 5.205 124.981 119.914 -0.229 0.000 2.370 269 V HA 0.382 4.502 4.120 -0.000 0.000 0.283 269 V C -0.687 175.265 176.094 -0.237 0.000 1.023 269 V CA -0.749 61.381 62.300 -0.283 0.000 0.857 269 V CB 1.301 32.759 31.823 -0.609 0.000 0.985 269 V HN 0.648 nan 8.190 nan 0.000 0.443 270 L N 4.769 125.918 121.223 -0.123 0.000 2.325 270 L HA 0.632 4.972 4.340 -0.000 0.000 0.281 270 L C 0.125 176.939 176.870 -0.093 0.000 1.004 270 L CA 0.103 54.886 54.840 -0.095 0.000 0.823 270 L CB 1.485 43.508 42.059 -0.060 0.000 1.236 270 L HN 0.796 nan 8.230 nan 0.000 0.415 271 T N 2.902 117.387 114.554 -0.116 0.000 2.848 271 T HA 0.540 4.890 4.350 -0.000 0.000 0.285 271 T C -0.154 174.414 174.700 -0.220 0.000 0.995 271 T CA -0.788 61.221 62.100 -0.152 0.000 0.970 271 T CB 1.373 70.146 68.868 -0.157 0.000 0.976 271 T HN 0.573 nan 8.240 nan 0.000 0.441 272 R N 3.286 123.659 120.500 -0.211 0.000 2.216 272 R HA 0.291 4.631 4.340 -0.000 0.000 0.332 272 R C 1.554 177.626 176.300 -0.381 0.000 1.056 272 R CA -0.055 55.909 56.100 -0.227 0.000 0.901 272 R CB 0.649 30.861 30.300 -0.145 0.000 1.039 272 R HN 0.909 nan 8.270 nan 0.000 0.456 273 T N -0.798 113.460 114.554 -0.492 0.000 3.113 273 T HA 0.209 4.559 4.350 -0.000 0.000 0.256 273 T C 0.895 175.341 174.700 -0.424 0.000 1.131 273 T CA 0.279 61.904 62.100 -0.792 0.000 1.074 273 T CB 0.362 68.691 68.868 -0.898 0.000 0.944 273 T HN 0.703 nan 8.240 nan 0.000 0.516 274 G N 0.413 109.067 108.800 -0.242 0.000 2.336 274 G HA2 0.247 4.207 3.960 -0.000 0.000 0.300 274 G HA3 0.247 4.207 3.960 -0.000 0.000 0.300 274 G C -1.676 173.179 174.900 -0.075 0.000 1.375 274 G CA -0.992 44.027 45.100 -0.135 0.000 0.885 274 G HN 0.291 nan 8.290 nan 0.000 0.599 275 E N 0.128 120.303 120.200 -0.042 0.000 2.498 275 E HA 0.367 4.717 4.350 -0.000 0.000 0.252 275 E C 1.500 178.104 176.600 0.006 0.000 1.025 275 E CA 1.355 57.750 56.400 -0.009 0.000 0.938 275 E CB -0.249 29.456 29.700 0.009 0.000 0.947 275 E HN 2.194 nan 8.360 nan 0.000 0.478 276 G N 3.587 112.397 108.800 0.017 0.000 2.189 276 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.267 276 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.267 276 G C 0.028 174.945 174.900 0.029 0.000 0.975 276 G CA 0.455 45.577 45.100 0.037 0.000 0.644 276 G HN 0.423 nan 8.290 nan 0.000 0.537 277 L N 0.121 121.349 121.223 0.007 0.000 2.469 277 L HA 0.515 4.855 4.340 -0.000 0.000 0.253 277 L C 1.193 178.061 176.870 -0.004 0.000 1.143 277 L CA -0.494 54.359 54.840 0.021 0.000 0.804 277 L CB 0.257 42.322 42.059 0.010 0.000 1.214 277 L HN 0.345 nan 8.230 nan 0.000 0.476 278 Q N 0.332 120.141 119.800 0.015 0.000 2.373 278 Q HA 0.231 4.571 4.340 -0.000 0.000 0.255 278 Q C -0.259 175.705 176.000 -0.060 0.000 0.980 278 Q CA -0.099 55.703 55.803 -0.003 0.000 0.882 278 Q CB 0.717 29.476 28.738 0.035 0.000 1.249 278 Q HN 0.281 nan 8.270 nan 0.000 0.438 279 R N 2.928 123.395 120.500 -0.055 0.000 2.221 279 R HA 0.325 4.665 4.340 -0.000 0.000 0.327 279 R C -0.966 175.295 176.300 -0.065 0.000 1.033 279 R CA -0.222 55.827 56.100 -0.084 0.000 0.887 279 R CB 0.315 30.577 30.300 -0.063 0.000 1.057 279 R HN 0.551 nan 8.270 nan 0.000 0.455 280 L N 2.235 123.403 121.223 -0.091 0.000 2.387 280 L HA 0.538 4.878 4.340 -0.000 0.000 0.266 280 L C 0.329 177.177 176.870 -0.036 0.000 1.059 280 L CA -0.728 54.090 54.840 -0.038 0.000 0.801 280 L CB 1.914 43.964 42.059 -0.016 0.000 1.223 280 L HN 0.627 nan 8.230 nan 0.000 0.456 281 T N 0.299 114.852 114.554 -0.001 0.000 2.956 281 T HA 0.527 4.877 4.350 -0.000 0.000 0.312 281 T C -1.324 173.387 174.700 0.018 0.000 1.151 281 T CA -0.501 61.578 62.100 -0.035 0.000 1.024 281 T CB 0.946 69.792 68.868 -0.037 0.000 1.140 281 T HN 0.869 nan 8.240 nan 0.000 0.473 282 H N 0.568 119.563 119.070 -0.126 0.000 2.990 282 H HA 0.624 5.180 4.556 -0.000 0.000 0.336 282 H C -1.506 173.761 175.328 -0.101 0.000 1.306 282 H CA -0.748 55.201 56.048 -0.166 0.000 1.118 282 H CB 1.307 30.773 29.762 -0.493 0.000 1.856 282 H HN 0.539 nan 8.280 nan 0.000 0.538 283 T N 1.656 116.249 114.554 0.065 0.000 2.918 283 T HA 0.483 4.833 4.350 -0.000 0.000 0.286 283 T C -0.537 174.267 174.700 0.173 0.000 1.026 283 T CA -0.660 61.478 62.100 0.064 0.000 1.031 283 T CB 1.288 70.204 68.868 0.080 0.000 1.046 283 T HN 0.250 nan 8.240 nan 0.000 0.479 284 L N 2.766 124.088 121.223 0.164 0.000 2.386 284 L HA 0.506 4.846 4.340 -0.000 0.000 0.271 284 L C -0.558 176.422 176.870 0.183 0.000 0.993 284 L CA -0.581 54.382 54.840 0.205 0.000 0.819 284 L CB 2.063 44.240 42.059 0.197 0.000 1.294 284 L HN 0.489 nan 8.230 nan 0.000 0.414 285 Q N 1.749 121.630 119.800 0.135 0.000 2.309 285 Q HA 0.813 5.153 4.340 -0.000 0.000 0.264 285 Q C -0.365 175.531 176.000 -0.173 0.000 1.008 285 Q CA -0.509 55.340 55.803 0.077 0.000 0.853 285 Q CB 2.375 31.221 28.738 0.181 0.000 1.314 285 Q HN 0.753 nan 8.270 nan 0.000 0.448 286 T N -2.177 112.241 114.554 -0.226 0.000 2.864 286 T HA 0.861 5.211 4.350 -0.000 0.000 0.299 286 T C -0.594 173.910 174.700 -0.327 0.000 1.166 286 T CA -0.726 61.111 62.100 -0.438 0.000 1.007 286 T CB 1.746 70.498 68.868 -0.193 0.000 1.219 286 T HN 0.601 nan 8.240 nan 0.000 0.506 287 S N 0.057 115.574 115.700 -0.305 0.000 2.550 287 S HA 0.653 5.123 4.470 -0.000 0.000 0.270 287 S C -1.844 172.676 174.600 -0.133 0.000 1.145 287 S CA -1.025 57.127 58.200 -0.079 0.000 0.852 287 S CB 0.759 64.076 63.200 0.195 0.000 1.119 287 S HN 0.726 nan 8.310 nan 0.000 0.465 288 Y N 0.861 121.206 120.300 0.074 0.000 2.310 288 Y HA 0.681 5.231 4.550 -0.000 0.000 0.326 288 Y C 1.264 177.195 175.900 0.051 0.000 1.151 288 Y CA 0.686 58.821 58.100 0.058 0.000 1.195 288 Y CB 1.492 39.983 38.460 0.051 0.000 1.210 288 Y HN 1.097 nan 8.280 nan 0.000 0.483 289 G N 0.910 109.842 108.800 0.220 0.000 3.019 289 G HA2 0.251 4.211 3.960 -0.000 0.000 0.152 289 G HA3 0.251 4.211 3.960 -0.000 0.000 0.152 289 G C -0.976 173.969 174.900 0.075 0.000 1.320 289 G CA -0.639 44.532 45.100 0.119 0.000 1.013 289 G HN 0.544 nan 8.290 nan 0.000 0.593 290 E N -0.480 119.721 120.200 0.001 0.000 2.313 290 E HA 0.266 4.616 4.350 -0.000 0.000 0.272 290 E C -0.239 176.315 176.600 -0.078 0.000 1.038 290 E CA -0.480 55.833 56.400 -0.144 0.000 0.863 290 E CB 0.197 29.725 29.700 -0.287 0.000 1.060 290 E HN 0.545 nan 8.360 nan 0.000 0.402 291 H N 2.062 121.148 119.070 0.028 0.000 2.820 291 H HA -0.168 4.388 4.556 0.000 0.000 0.295 291 H C 0.058 175.403 175.328 0.028 0.000 1.187 291 H CA 0.883 56.940 56.048 0.015 0.000 1.144 291 H CB -2.059 27.711 29.762 0.013 0.000 1.354 291 H HN 0.581 nan 8.280 nan 0.000 0.395 292 S N -2.809 112.958 115.700 0.111 0.000 3.476 292 S HA -0.177 4.293 4.470 -0.000 0.000 0.309 292 S C 0.758 175.543 174.600 0.308 0.000 1.222 292 S CA 0.679 58.958 58.200 0.133 0.000 0.922 292 S CB -1.288 61.922 63.200 0.017 0.000 1.023 292 S HN 0.378 nan 8.310 nan 0.000 0.591 293 V N 2.590 122.646 119.914 0.238 0.000 2.508 293 V HA 0.249 4.369 4.120 -0.000 0.000 0.281 293 V C 0.592 176.789 176.094 0.172 0.000 1.041 293 V CA -0.073 62.331 62.300 0.174 0.000 1.016 293 V CB 1.199 33.094 31.823 0.120 0.000 0.984 293 V HN 0.475 nan 8.190 nan 0.000 0.478 294 L N 5.431 126.696 121.223 0.069 0.000 2.325 294 L HA 0.592 4.932 4.340 -0.000 0.000 0.279 294 L C 0.051 176.862 176.870 -0.098 0.000 1.054 294 L CA 0.314 55.077 54.840 -0.127 0.000 0.804 294 L CB 1.899 43.806 42.059 -0.253 0.000 1.200 294 L HN 0.682 nan 8.230 nan 0.000 0.436 295 T N 5.521 120.004 114.554 -0.118 0.000 2.841 295 T HA 0.538 4.888 4.350 -0.000 0.000 0.283 295 T C -0.031 174.594 174.700 -0.126 0.000 1.000 295 T CA -0.314 61.759 62.100 -0.046 0.000 0.977 295 T CB 1.536 70.448 68.868 0.073 0.000 0.979 295 T HN 0.387 nan 8.240 nan 0.000 0.446 296 I N 4.302 124.855 120.570 -0.029 0.000 2.304 296 I HA 0.253 4.423 4.170 -0.000 0.000 0.291 296 I C 0.332 176.548 176.117 0.164 0.000 1.018 296 I CA -0.928 60.372 61.300 -0.001 0.000 1.260 296 I CB 0.538 38.612 38.000 0.124 0.000 1.390 296 I HN 0.543 nan 8.210 nan 0.000 0.475 297 H N 3.928 123.071 119.070 0.122 0.000 2.771 297 H HA 0.258 4.814 4.556 -0.000 0.000 0.364 297 H C 0.271 175.630 175.328 0.051 0.000 1.133 297 H CA -0.384 55.712 56.048 0.081 0.000 1.423 297 H CB 0.720 30.519 29.762 0.061 0.000 1.425 297 H HN 0.542 nan 8.280 nan 0.000 0.606 298 T N -1.289 113.328 114.554 0.106 0.000 2.881 298 T HA 0.413 4.763 4.350 -0.000 0.000 0.291 298 T C 0.324 175.003 174.700 -0.035 0.000 0.990 298 T CA -0.863 61.203 62.100 -0.056 0.000 0.976 298 T CB 1.004 69.707 68.868 -0.274 0.000 0.970 298 T HN 0.651 nan 8.240 nan 0.000 0.438 307 A N 1.536 124.377 122.820 0.035 0.000 2.351 307 A HA 0.672 4.992 4.320 -0.000 0.000 0.257 307 A C -0.009 177.582 177.584 0.011 0.000 1.087 307 A CA 0.256 52.305 52.037 0.020 0.000 0.798 307 A CB 0.586 19.600 19.000 0.023 0.000 1.033 307 A HN 1.028 nan 8.150 nan 0.000 0.488 308 S N 1.359 117.059 115.700 -0.000 0.000 2.707 308 S HA 0.620 5.090 4.470 -0.000 0.000 0.303 308 S C 0.245 174.842 174.600 -0.005 0.000 1.132 308 S CA -0.090 58.108 58.200 -0.003 0.000 1.046 308 S CB 0.858 64.052 63.200 -0.011 0.000 1.004 308 S HN 1.606 nan 8.310 nan 0.000 0.483 309 G N 1.835 110.634 108.800 -0.001 0.000 2.720 309 G HA2 0.134 4.094 3.960 -0.000 0.000 0.237 309 G HA3 0.134 4.094 3.960 -0.000 0.000 0.237 309 G C 0.578 175.476 174.900 -0.003 0.000 1.239 309 G CA -0.491 44.609 45.100 -0.000 0.000 0.847 309 G HN 0.877 nan 8.290 nan 0.000 0.593 310 K N 0.468 120.867 120.400 -0.002 0.000 2.283 310 K HA -0.034 4.286 4.320 -0.000 0.000 0.202 310 K C 2.585 179.184 176.600 -0.002 0.000 1.048 310 K CA 1.254 57.539 56.287 -0.003 0.000 0.948 310 K CB -0.163 32.337 32.500 -0.000 0.000 0.742 310 K HN 0.484 nan 8.250 nan 0.000 0.458 311 A N 1.124 123.943 122.820 -0.001 0.000 1.872 311 A HA -0.075 4.245 4.320 -0.000 0.000 0.214 311 A C 1.945 179.528 177.584 -0.002 0.000 1.187 311 A CA 1.077 53.114 52.037 -0.000 0.000 0.614 311 A CB -0.416 18.584 19.000 0.001 0.000 0.826 311 A HN 0.288 nan 8.150 nan 0.000 0.442 312 I N -0.566 120.002 120.570 -0.003 0.000 2.454 312 I HA -0.236 3.934 4.170 -0.000 0.000 0.254 312 I C 2.686 178.799 176.117 -0.007 0.000 1.156 312 I CA 1.101 62.398 61.300 -0.005 0.000 1.433 312 I CB -0.338 37.659 38.000 -0.004 0.000 1.082 312 I HN 0.365 nan 8.210 nan 0.000 0.432 313 Q N 0.951 120.746 119.800 -0.007 0.000 2.050 313 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 313 Q C 2.184 178.180 176.000 -0.007 0.000 0.980 313 Q CA 2.105 57.903 55.803 -0.009 0.000 0.840 313 Q CB -0.244 28.488 28.738 -0.010 0.000 0.898 313 Q HN 0.417 nan 8.270 nan 0.000 0.424 314 T N 0.409 114.961 114.554 -0.004 0.000 2.995 314 T HA -0.020 4.330 4.350 -0.000 0.000 0.269 314 T C 1.858 176.557 174.700 -0.003 0.000 1.091 314 T CA 0.772 62.871 62.100 -0.002 0.000 1.128 314 T CB 0.048 68.917 68.868 0.000 0.000 0.891 314 T HN 0.051 nan 8.240 nan 0.000 0.492 315 V N 0.943 120.854 119.914 -0.005 0.000 2.626 315 V HA -0.070 4.050 4.120 -0.000 0.000 0.252 315 V C 2.196 178.284 176.094 -0.009 0.000 1.067 315 V CA 1.074 63.370 62.300 -0.006 0.000 1.081 315 V CB -0.440 31.379 31.823 -0.007 0.000 0.686 315 V HN 0.381 nan 8.190 nan 0.000 0.468 316 I N -0.671 119.894 120.570 -0.009 0.000 2.500 316 I HA -0.064 4.106 4.170 -0.000 0.000 0.252 316 I C 2.344 178.457 176.117 -0.008 0.000 1.142 316 I CA 1.234 62.527 61.300 -0.011 0.000 1.451 316 I CB -0.373 37.620 38.000 -0.012 0.000 1.093 316 I HN 0.102 nan 8.210 nan 0.000 0.430 317 K N 0.877 121.275 120.400 -0.004 0.000 2.057 317 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 317 K C 1.547 178.147 176.600 -0.000 0.000 1.050 317 K CA 1.405 57.693 56.287 0.000 0.000 0.935 317 K CB -0.888 31.613 32.500 0.003 0.000 0.715 317 K HN 0.492 nan 8.250 nan 0.000 0.439 318 N N 0.954 119.653 118.700 -0.002 0.000 2.635 318 N HA -0.121 4.619 4.740 -0.000 0.000 0.191 318 N C 0.747 176.253 175.510 -0.007 0.000 1.155 318 N CA 0.979 54.027 53.050 -0.003 0.000 0.927 318 N CB -0.226 38.259 38.487 -0.004 0.000 0.976 318 N HN 0.095 nan 8.380 nan 0.000 0.448 319 D N 0.855 121.249 120.400 -0.010 0.000 2.144 319 D HA -0.101 4.539 4.640 -0.000 0.000 0.200 319 D C 1.484 177.776 176.300 -0.013 0.000 0.978 319 D CA 1.016 55.006 54.000 -0.017 0.000 0.833 319 D CB -0.056 40.729 40.800 -0.025 0.000 0.961 319 D HN 0.491 nan 8.370 nan 0.000 0.470 320 E N 0.118 120.316 120.200 -0.005 0.000 2.152 320 E HA -0.024 4.326 4.350 -0.000 0.000 0.192 320 E C 1.114 177.716 176.600 0.002 0.000 0.983 320 E CA -0.063 56.339 56.400 0.002 0.000 0.818 320 E CB 0.275 29.982 29.700 0.011 0.000 0.758 320 E HN 0.272 nan 8.360 nan 0.000 0.467 321 L N 0.000 121.224 121.223 0.001 0.000 2.949 321 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 321 L CA 0.000 54.841 54.840 0.002 0.000 0.813 321 L CB 0.000 42.060 42.059 0.001 0.000 0.961 321 L HN 0.000 nan 8.230 nan 0.000 0.502