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 3nyy_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXXXXXXXXV SGFQRLQKPV VSQPDFRRQP DATA SEQUENCE VSETXQVYLK QAADPGRDVG LYWXATDFEN RRFPGKVSPS GFQKLYRQWR DATA SEQUENCE NQTGWDAYVQ SCRAIWNDVK YFPIPQSLDD TEDKISYVDS WXFERNYGGK DATA SEQUENCE RGHEGTDIXA EKNTPGYYPV VSXTDGVVTE KGWLEKGGWR IGITAPTGAY DATA SEQUENCE FYYAHLDSYA ELEKGDPVKA GDLLGYXGDS GYGEEGTTGE FPVHLHLGIY DATA SEQUENCE LKEGTEEISV NPYPVLRYAE NARIKCVYS 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 0 G C 0.000 174.927 174.900 0.046 0.000 0.946 0 G CA 0.000 45.124 45.100 0.039 0.000 0.502 30 S N 2.962 118.742 115.700 0.134 0.000 2.614 30 S HA 0.509 4.979 4.470 0.001 0.000 0.265 30 S C 1.564 176.297 174.600 0.223 0.000 1.303 30 S CA 0.283 58.592 58.200 0.182 0.000 1.000 30 S CB 1.602 64.927 63.200 0.207 0.000 0.935 30 S HN 1.526 nan 8.310 nan 0.000 0.551 31 G N 0.757 109.716 108.800 0.264 0.000 2.469 31 G HA2 -0.235 3.726 3.960 0.001 0.000 0.219 31 G HA3 -0.235 3.726 3.960 0.001 0.000 0.219 31 G C 1.025 176.128 174.900 0.337 0.000 1.150 31 G CA 1.001 46.251 45.100 0.250 0.000 0.763 31 G HN 0.769 nan 8.290 nan 0.000 0.561 32 F N 1.355 121.521 119.950 0.360 0.000 2.095 32 F HA -0.145 4.383 4.527 0.001 0.000 0.298 32 F C 2.971 178.856 175.800 0.142 0.000 1.104 32 F CA 2.301 60.457 58.000 0.260 0.000 1.232 32 F CB -0.260 38.817 39.000 0.128 0.000 0.987 32 F HN 0.216 nan 8.300 nan 0.000 0.475 33 Q N -0.193 119.731 119.800 0.207 0.000 2.124 33 Q HA -0.189 4.151 4.340 0.001 0.000 0.202 33 Q C 2.286 178.253 176.000 -0.055 0.000 0.977 33 Q CA 1.720 57.563 55.803 0.067 0.000 0.850 33 Q CB -0.203 28.622 28.738 0.146 0.000 0.901 33 Q HN 0.455 nan 8.270 nan 0.000 0.429 34 R N -0.051 120.440 120.500 -0.015 0.000 2.115 34 R HA -0.090 4.251 4.340 0.001 0.000 0.230 34 R C 1.976 178.204 176.300 -0.120 0.000 1.111 34 R CA 0.688 56.755 56.100 -0.055 0.000 0.976 34 R CB -0.163 30.139 30.300 0.003 0.000 0.870 34 R HN 0.131 nan 8.270 nan 0.000 0.445 35 L N 0.964 122.095 121.223 -0.153 0.000 2.478 35 L HA -0.060 4.281 4.340 0.001 0.000 0.223 35 L C 1.439 178.193 176.870 -0.194 0.000 1.140 35 L CA 1.410 56.139 54.840 -0.184 0.000 0.842 35 L CB 0.002 41.994 42.059 -0.111 0.000 0.953 35 L HN 0.055 nan 8.230 nan 0.000 0.452 36 Q N -0.293 119.358 119.800 -0.248 0.000 2.435 36 Q HA 0.077 4.418 4.340 0.001 0.000 0.207 36 Q C 0.136 176.067 176.000 -0.115 0.000 0.956 36 Q CA 0.664 56.342 55.803 -0.208 0.000 0.917 36 Q CB 0.080 28.681 28.738 -0.229 0.000 0.997 36 Q HN 0.349 nan 8.270 nan 0.000 0.497 37 K N 0.733 121.070 120.400 -0.105 0.000 2.340 37 K HA 0.487 4.808 4.320 0.001 0.000 0.244 37 K C -2.589 173.960 176.600 -0.085 0.000 0.973 37 K CA -2.418 53.821 56.287 -0.079 0.000 0.828 37 K CB 1.052 33.508 32.500 -0.073 0.000 1.226 37 K HN -0.239 nan 8.250 nan 0.000 0.437 38 P HA -0.018 nan 4.420 nan 0.000 0.262 38 P C 0.660 177.884 177.300 -0.125 0.000 1.182 38 P CA 0.012 63.061 63.100 -0.085 0.000 0.761 38 P CB 0.471 32.131 31.700 -0.067 0.000 0.795 39 V N 3.426 123.234 119.914 -0.177 0.000 2.878 39 V HA -0.119 4.001 4.120 0.001 0.000 0.250 39 V C 2.218 178.052 176.094 -0.433 0.000 1.075 39 V CA 0.980 63.112 62.300 -0.280 0.000 1.096 39 V CB -0.488 31.200 31.823 -0.225 0.000 0.724 39 V HN 0.351 nan 8.190 nan 0.000 0.467 40 V N 1.499 121.175 119.914 -0.396 0.000 2.332 40 V HA -0.227 3.894 4.120 0.001 0.000 0.248 40 V C 2.509 178.604 176.094 0.003 0.000 1.055 40 V CA 2.441 64.594 62.300 -0.245 0.000 1.038 40 V CB -0.783 30.980 31.823 -0.100 0.000 0.651 40 V HN 0.755 nan 8.190 nan 0.000 0.450 41 S N -1.190 114.490 115.700 -0.033 0.000 2.603 41 S HA 0.054 4.525 4.470 0.001 0.000 0.220 41 S C 0.760 175.357 174.600 -0.005 0.000 0.967 41 S CA -0.120 58.084 58.200 0.007 0.000 0.920 41 S CB -0.391 62.804 63.200 -0.009 0.000 0.773 41 S HN 0.709 nan 8.310 nan 0.000 0.529 42 Q N 1.902 121.676 119.800 -0.043 0.000 2.297 42 Q HA 0.199 4.540 4.340 0.001 0.000 0.267 42 Q C -1.815 174.149 176.000 -0.061 0.000 1.006 42 Q CA -1.902 53.846 55.803 -0.091 0.000 0.896 42 Q CB 0.626 29.244 28.738 -0.199 0.000 1.186 42 Q HN 0.170 nan 8.270 nan 0.000 0.392 43 P HA -0.205 nan 4.420 nan 0.000 0.216 43 P C 0.275 177.532 177.300 -0.072 0.000 1.150 43 P CA 1.262 64.358 63.100 -0.007 0.000 0.843 43 P CB 0.314 32.007 31.700 -0.012 0.000 0.787 44 D N -1.893 118.375 120.400 -0.219 0.000 2.178 44 D HA -0.124 4.517 4.640 0.001 0.000 0.202 44 D C 1.677 177.719 176.300 -0.430 0.000 0.974 44 D CA 0.777 54.588 54.000 -0.314 0.000 0.841 44 D CB -0.796 39.743 40.800 -0.435 0.000 0.953 44 D HN 0.146 nan 8.370 nan 0.000 0.478 45 F N 2.028 121.587 119.950 -0.650 0.000 2.102 45 F HA -0.111 4.417 4.527 0.001 0.000 0.298 45 F C 2.259 177.852 175.800 -0.344 0.000 1.105 45 F CA 1.349 59.081 58.000 -0.447 0.000 1.239 45 F CB 0.043 38.884 39.000 -0.264 0.000 0.991 45 F HN -0.220 nan 8.300 nan 0.000 0.474 46 R N -0.152 120.246 120.500 -0.171 0.000 2.127 46 R HA -0.177 4.163 4.340 0.001 0.000 0.238 46 R C 2.390 178.242 176.300 -0.747 0.000 1.134 46 R CA 1.550 57.469 56.100 -0.301 0.000 0.975 46 R CB -0.494 29.859 30.300 0.088 0.000 0.865 46 R HN 0.295 nan 8.270 nan 0.000 0.447 47 R N 0.925 121.121 120.500 -0.507 0.000 2.148 47 R HA -0.094 4.247 4.340 0.001 0.000 0.223 47 R C -0.023 176.008 176.300 -0.448 0.000 1.088 47 R CA 0.756 56.514 56.100 -0.571 0.000 0.985 47 R CB 0.273 30.514 30.300 -0.098 0.000 0.880 47 R HN 0.123 nan 8.270 nan 0.000 0.451 48 Q N -0.114 119.422 119.800 -0.440 0.000 2.459 48 Q HA -0.105 4.236 4.340 0.001 0.000 0.322 48 Q C -2.357 173.763 176.000 0.201 0.000 1.427 48 Q CA 0.681 56.379 55.803 -0.175 0.000 0.861 48 Q CB -1.195 27.511 28.738 -0.053 0.000 1.137 48 Q HN 0.426 nan 8.270 nan 0.000 0.394 49 P HA 0.229 nan 4.420 nan 0.000 0.275 49 P C -0.287 177.374 177.300 0.601 0.000 1.276 49 P CA 0.012 63.315 63.100 0.339 0.000 0.782 49 P CB 0.944 32.796 31.700 0.254 0.000 0.851 50 V N 3.579 123.751 119.914 0.430 0.000 2.447 50 V HA 0.176 4.297 4.120 0.001 0.000 0.292 50 V C 0.815 177.033 176.094 0.206 0.000 1.021 50 V CA -0.640 61.843 62.300 0.305 0.000 0.850 50 V CB 1.427 33.401 31.823 0.251 0.000 1.005 50 V HN 0.641 nan 8.190 nan 0.000 0.426 51 S N 3.466 119.262 115.700 0.160 0.000 2.580 51 S HA 0.165 4.636 4.470 0.001 0.000 0.266 51 S C 0.982 175.615 174.600 0.055 0.000 1.354 51 S CA -0.207 58.064 58.200 0.118 0.000 1.008 51 S CB 0.953 64.225 63.200 0.120 0.000 0.898 51 S HN 0.658 nan 8.310 nan 0.000 0.555 52 E N 1.114 121.354 120.200 0.066 0.000 2.153 52 E HA -0.029 4.321 4.350 0.001 0.000 0.194 52 E C 1.039 177.647 176.600 0.013 0.000 0.988 52 E CA 0.851 57.281 56.400 0.050 0.000 0.811 52 E CB -1.021 28.713 29.700 0.057 0.000 0.746 52 E HN 0.755 nan 8.360 nan 0.000 0.466 56 V N 1.511 121.438 119.914 0.021 0.000 2.343 56 V HA -0.236 3.885 4.120 0.001 0.000 0.247 56 V C 2.061 178.156 176.094 0.002 0.000 1.051 56 V CA 2.398 64.706 62.300 0.014 0.000 1.036 56 V CB -0.700 31.134 31.823 0.018 0.000 0.654 56 V HN 0.379 nan 8.190 nan 0.000 0.451 57 Y N 0.419 120.664 120.300 -0.091 0.000 2.181 57 Y HA -0.182 4.369 4.550 0.001 0.000 0.288 57 Y C 2.197 178.028 175.900 -0.114 0.000 1.146 57 Y CA 1.585 59.623 58.100 -0.103 0.000 1.164 57 Y CB -0.213 38.165 38.460 -0.135 0.000 0.982 57 Y HN 0.139 nan 8.280 nan 0.000 0.515 58 L N 0.290 121.435 121.223 -0.131 0.000 2.131 58 L HA -0.225 4.116 4.340 0.001 0.000 0.210 58 L C 2.299 179.177 176.870 0.014 0.000 1.092 58 L CA 1.142 55.886 54.840 -0.160 0.000 0.759 58 L CB -0.480 41.488 42.059 -0.152 0.000 0.903 58 L HN 0.139 nan 8.230 nan 0.000 0.435 59 K N 0.438 120.858 120.400 0.034 0.000 2.280 59 K HA -0.202 4.119 4.320 0.001 0.000 0.202 59 K C 1.781 178.322 176.600 -0.098 0.000 1.047 59 K CA 1.179 57.463 56.287 -0.005 0.000 0.942 59 K CB -0.134 32.327 32.500 -0.065 0.000 0.739 59 K HN 0.593 nan 8.250 nan 0.000 0.457 60 Q N -0.354 119.319 119.800 -0.213 0.000 2.282 60 Q HA 0.249 4.589 4.340 0.001 0.000 0.206 60 Q C 0.009 175.829 176.000 -0.299 0.000 0.878 60 Q CA -0.164 55.496 55.803 -0.239 0.000 0.944 60 Q CB 0.570 29.159 28.738 -0.247 0.000 1.100 60 Q HN 0.014 nan 8.270 nan 0.000 0.509 61 A N 0.789 123.393 122.820 -0.359 0.000 2.331 61 A HA 0.629 4.949 4.320 0.001 0.000 0.283 61 A C 0.993 178.485 177.584 -0.154 0.000 1.142 61 A CA 0.229 52.058 52.037 -0.347 0.000 0.812 61 A CB 0.854 19.604 19.000 -0.416 0.000 1.074 61 A HN 0.412 nan 8.150 nan 0.000 0.497 62 A N 1.442 124.194 122.820 -0.113 0.000 1.969 62 A HA 0.039 4.360 4.320 0.001 0.000 0.218 62 A C 0.865 178.409 177.584 -0.066 0.000 1.169 62 A CA 1.806 53.802 52.037 -0.069 0.000 0.635 62 A CB -0.012 18.956 19.000 -0.053 0.000 0.810 62 A HN 0.712 nan 8.150 nan 0.000 0.445 63 D N -1.728 118.613 120.400 -0.098 0.000 2.443 63 D HA 0.231 4.872 4.640 0.001 0.000 0.281 63 D C -2.086 174.106 176.300 -0.181 0.000 1.210 63 D CA -1.740 52.195 54.000 -0.108 0.000 0.875 63 D CB 1.167 41.903 40.800 -0.106 0.000 1.125 63 D HN 0.083 nan 8.370 nan 0.000 0.503 64 P HA -0.035 nan 4.420 nan 0.000 0.219 64 P C 1.453 178.437 177.300 -0.526 0.000 1.150 64 P CA 0.676 63.551 63.100 -0.374 0.000 0.814 64 P CB 0.391 31.874 31.700 -0.361 0.000 0.787 65 G N 0.638 109.254 108.800 -0.307 0.000 2.421 65 G HA2 -0.260 3.701 3.960 0.001 0.000 0.216 65 G HA3 -0.260 3.701 3.960 0.001 0.000 0.216 65 G C 1.933 176.626 174.900 -0.346 0.000 1.171 65 G CA 0.593 45.510 45.100 -0.306 0.000 0.775 65 G HN 0.223 nan 8.290 nan 0.000 0.543 66 R N 0.293 120.657 120.500 -0.227 0.000 2.080 66 R HA -0.108 4.233 4.340 0.001 0.000 0.236 66 R C 2.075 178.281 176.300 -0.157 0.000 1.137 66 R CA 1.931 57.971 56.100 -0.099 0.000 0.943 66 R CB -0.305 29.985 30.300 -0.015 0.000 0.846 66 R HN 0.215 nan 8.270 nan 0.000 0.431 67 D N -0.162 120.018 120.400 -0.367 0.000 2.144 67 D HA -0.124 4.516 4.640 0.001 0.000 0.200 67 D C 1.808 177.659 176.300 -0.747 0.000 0.978 67 D CA 0.770 54.368 54.000 -0.671 0.000 0.833 67 D CB -0.267 39.998 40.800 -0.893 0.000 0.961 67 D HN 0.086 nan 8.370 nan 0.000 0.470 68 V N 0.743 120.137 119.914 -0.867 0.000 2.427 68 V HA -0.101 4.020 4.120 0.001 0.000 0.248 68 V C 2.203 177.658 176.094 -1.065 0.000 1.051 68 V CA 2.215 63.805 62.300 -1.182 0.000 1.048 68 V CB -0.568 30.200 31.823 -1.759 0.000 0.666 68 V HN 0.256 nan 8.190 nan 0.000 0.456 69 G N -0.430 108.005 108.800 -0.609 0.000 2.418 69 G HA2 -0.229 3.732 3.960 0.001 0.000 0.217 69 G HA3 -0.229 3.732 3.960 0.001 0.000 0.217 69 G C 1.537 176.521 174.900 0.141 0.000 1.158 69 G CA 1.180 46.198 45.100 -0.137 0.000 0.771 69 G HN 0.515 nan 8.290 nan 0.000 0.545 70 L N -1.029 120.263 121.223 0.116 0.000 2.056 70 L HA -0.043 4.298 4.340 0.001 0.000 0.207 70 L C 2.567 179.533 176.870 0.159 0.000 1.078 70 L CA 1.157 56.097 54.840 0.167 0.000 0.749 70 L CB -0.499 41.791 42.059 0.385 0.000 0.901 70 L HN 0.304 nan 8.230 nan 0.000 0.433 71 Y N -0.042 120.300 120.300 0.070 0.000 2.128 71 Y HA -0.222 4.329 4.550 0.001 0.000 0.284 71 Y C 1.383 177.272 175.900 -0.019 0.000 1.154 71 Y CA 0.632 58.802 58.100 0.116 0.000 1.149 71 Y CB -0.100 38.257 38.460 -0.173 0.000 0.976 71 Y HN -0.031 nan 8.280 nan 0.000 0.505 75 T N -2.097 112.374 114.554 -0.138 0.000 3.105 75 T HA 0.313 4.664 4.350 0.001 0.000 0.253 75 T C -0.077 174.612 174.700 -0.018 0.000 1.047 75 T CA 0.802 62.838 62.100 -0.107 0.000 0.944 75 T CB -0.172 68.538 68.868 -0.263 0.000 1.016 75 T HN 0.250 nan 8.240 nan 0.000 0.544 76 D N 1.379 121.793 120.400 0.024 0.000 2.697 76 D HA -0.207 4.434 4.640 0.001 0.000 0.235 76 D C -0.302 176.165 176.300 0.279 0.000 1.167 76 D CA 0.663 54.759 54.000 0.161 0.000 0.656 76 D CB -2.333 38.553 40.800 0.142 0.000 1.025 76 D HN 0.579 nan 8.370 nan 0.000 0.419 77 F N -0.715 119.266 119.950 0.052 0.000 2.983 77 F HA -0.300 4.228 4.527 0.001 0.000 0.288 77 F C 0.956 176.785 175.800 0.047 0.000 0.980 77 F CA 1.123 59.141 58.000 0.030 0.000 0.965 77 F CB -1.962 36.974 39.000 -0.106 0.000 0.967 77 F HN 0.308 nan 8.300 nan 0.000 0.800 78 E N -2.242 118.024 120.200 0.110 0.000 2.791 78 E HA -0.317 4.034 4.350 0.001 0.000 0.271 78 E C 0.913 177.576 176.600 0.105 0.000 1.044 78 E CA 0.681 57.142 56.400 0.102 0.000 0.814 78 E CB -0.926 28.893 29.700 0.197 0.000 1.400 78 E HN 0.693 nan 8.360 nan 0.000 0.423 79 N N -0.032 118.726 118.700 0.098 0.000 2.392 79 N HA 0.044 4.785 4.740 0.001 0.000 0.177 79 N C 0.367 175.916 175.510 0.064 0.000 1.066 79 N CA 0.633 53.732 53.050 0.083 0.000 0.895 79 N CB 0.465 39.005 38.487 0.089 0.000 0.988 79 N HN 0.243 nan 8.380 nan 0.000 0.457 80 R N 0.272 120.804 120.500 0.054 0.000 2.808 80 R HA 0.425 4.766 4.340 0.001 0.000 0.272 80 R C -0.331 175.997 176.300 0.046 0.000 0.995 80 R CA -0.753 55.374 56.100 0.045 0.000 0.917 80 R CB 2.002 32.323 30.300 0.036 0.000 1.217 80 R HN -0.097 nan 8.270 nan 0.000 0.471 81 R N 0.670 121.202 120.500 0.053 0.000 2.643 81 R HA 0.053 4.394 4.340 0.001 0.000 0.270 81 R C -0.290 176.065 176.300 0.093 0.000 1.061 81 R CA -0.025 56.126 56.100 0.085 0.000 1.107 81 R CB 0.317 30.661 30.300 0.073 0.000 0.999 81 R HN 0.398 nan 8.270 nan 0.000 0.460 82 F N 4.187 124.132 119.950 -0.008 0.000 2.506 82 F HA 0.172 4.699 4.527 0.001 0.000 0.371 82 F C -1.417 174.368 175.800 -0.024 0.000 1.078 82 F CA -1.906 56.080 58.000 -0.025 0.000 1.195 82 F CB 0.994 40.013 39.000 0.031 0.000 1.099 82 F HN 0.449 nan 8.300 nan 0.000 0.548 83 P HA 0.113 nan 4.420 nan 0.000 0.218 83 P C 0.671 177.856 177.300 -0.192 0.000 1.152 83 P CA 0.727 63.683 63.100 -0.240 0.000 0.826 83 P CB 0.061 31.610 31.700 -0.253 0.000 0.790 84 G N -0.159 108.415 108.800 -0.377 0.000 2.695 84 G HA2 0.326 4.287 3.960 0.001 0.000 0.213 84 G HA3 0.326 4.287 3.960 0.001 0.000 0.213 84 G C -0.479 174.551 174.900 0.216 0.000 1.406 84 G CA -0.357 44.686 45.100 -0.094 0.000 1.049 84 G HN -0.168 nan 8.290 nan 0.000 0.573 85 K N 0.315 120.802 120.400 0.145 0.000 2.183 85 K HA 0.365 4.686 4.320 0.001 0.000 0.274 85 K C -0.406 176.172 176.600 -0.037 0.000 1.009 85 K CA -0.609 55.724 56.287 0.076 0.000 0.888 85 K CB 1.759 34.268 32.500 0.015 0.000 1.078 85 K HN 0.090 nan 8.250 nan 0.000 0.459 86 V N 3.684 123.465 119.914 -0.223 0.000 2.287 86 V HA 0.082 4.202 4.120 0.001 0.000 0.246 86 V C 0.201 176.142 176.094 -0.254 0.000 1.165 86 V CA 0.092 62.080 62.300 -0.522 0.000 1.088 86 V CB -1.024 30.488 31.823 -0.518 0.000 1.242 86 V HN 0.888 nan 8.190 nan 0.000 0.497 87 S N 4.014 119.587 115.700 -0.211 0.000 2.587 87 S HA 0.553 5.024 4.470 0.001 0.000 0.269 87 S C -2.564 172.194 174.600 0.264 0.000 1.154 87 S CA -1.145 57.124 58.200 0.115 0.000 0.824 87 S CB 2.064 65.306 63.200 0.071 0.000 1.118 87 S HN 0.178 nan 8.310 nan 0.000 0.462 88 P HA -0.148 nan 4.420 nan 0.000 0.216 88 P C 1.751 179.185 177.300 0.223 0.000 1.153 88 P CA 2.383 65.683 63.100 0.333 0.000 0.858 88 P CB -0.156 31.671 31.700 0.212 0.000 0.789 89 S N -1.303 114.479 115.700 0.138 0.000 2.387 89 S HA -0.048 4.422 4.470 0.001 0.000 0.226 89 S C 2.330 176.967 174.600 0.062 0.000 1.026 89 S CA 1.209 59.465 58.200 0.092 0.000 0.972 89 S CB -1.897 61.339 63.200 0.061 0.000 0.814 89 S HN 0.204 nan 8.310 nan 0.000 0.477 90 G N 0.853 109.656 108.800 0.005 0.000 2.418 90 G HA2 -0.079 3.882 3.960 0.001 0.000 0.217 90 G HA3 -0.079 3.882 3.960 0.001 0.000 0.217 90 G C 1.077 175.903 174.900 -0.124 0.000 1.158 90 G CA 0.747 45.789 45.100 -0.097 0.000 0.771 90 G HN 0.521 nan 8.290 nan 0.000 0.545 91 F N 0.386 120.401 119.950 0.108 0.000 2.206 91 F HA 0.065 4.592 4.527 0.001 0.000 0.298 91 F C 2.796 178.688 175.800 0.153 0.000 1.090 91 F CA 1.214 59.286 58.000 0.121 0.000 1.323 91 F CB -0.415 38.623 39.000 0.064 0.000 1.028 91 F HN 0.133 nan 8.300 nan 0.000 0.492 92 Q N 1.014 120.985 119.800 0.285 0.000 2.124 92 Q HA -0.197 4.144 4.340 0.001 0.000 0.202 92 Q C 2.219 178.350 176.000 0.219 0.000 0.977 92 Q CA 1.735 57.690 55.803 0.254 0.000 0.850 92 Q CB -0.271 28.575 28.738 0.181 0.000 0.901 92 Q HN 0.330 nan 8.270 nan 0.000 0.429 93 K N -0.399 120.080 120.400 0.131 0.000 2.032 93 K HA -0.155 4.166 4.320 0.001 0.000 0.209 93 K C 1.977 178.621 176.600 0.074 0.000 1.048 93 K CA 1.462 57.789 56.287 0.067 0.000 0.927 93 K CB -0.247 32.264 32.500 0.018 0.000 0.712 93 K HN 0.286 nan 8.250 nan 0.000 0.441 94 L N 0.096 121.396 121.223 0.129 0.000 2.046 94 L HA -0.218 4.122 4.340 0.001 0.000 0.208 94 L C 2.560 179.582 176.870 0.253 0.000 1.077 94 L CA 1.408 56.383 54.840 0.225 0.000 0.747 94 L CB -0.644 41.576 42.059 0.268 0.000 0.896 94 L HN 0.303 nan 8.230 nan 0.000 0.432 95 Y N 0.974 121.342 120.300 0.113 0.000 2.128 95 Y HA -0.255 4.296 4.550 0.001 0.000 0.284 95 Y C 2.696 178.531 175.900 -0.108 0.000 1.154 95 Y CA 1.494 59.587 58.100 -0.012 0.000 1.149 95 Y CB -0.187 38.314 38.460 0.068 0.000 0.976 95 Y HN -0.016 nan 8.280 nan 0.000 0.505 96 R N 0.660 121.020 120.500 -0.234 0.000 2.152 96 R HA -0.132 4.209 4.340 0.001 0.000 0.232 96 R C 2.078 178.179 176.300 -0.331 0.000 1.117 96 R CA 1.532 57.424 56.100 -0.348 0.000 0.981 96 R CB -0.563 29.662 30.300 -0.124 0.000 0.870 96 R HN 0.623 nan 8.270 nan 0.000 0.451 97 Q N -1.402 118.244 119.800 -0.257 0.000 1.984 97 Q HA -0.112 4.229 4.340 0.001 0.000 0.196 97 Q C 1.950 177.697 176.000 -0.421 0.000 0.975 97 Q CA 1.270 56.881 55.803 -0.321 0.000 0.827 97 Q CB -0.243 28.305 28.738 -0.316 0.000 0.894 97 Q HN 0.308 nan 8.270 nan 0.000 0.438 98 W N 1.983 123.053 121.300 -0.383 0.000 2.425 98 W HA -0.093 4.567 4.660 0.001 0.000 0.277 98 W C 2.281 178.353 176.519 -0.744 0.000 1.231 98 W CA 0.914 58.000 57.345 -0.430 0.000 1.248 98 W CB 0.013 29.261 29.460 -0.354 0.000 1.117 98 W HN 0.177 nan 8.180 nan 0.000 0.568 99 R N 0.820 120.767 120.500 -0.922 0.000 2.237 99 R HA -0.116 4.224 4.340 0.001 0.000 0.219 99 R C 1.110 177.186 176.300 -0.373 0.000 1.080 99 R CA 1.402 56.848 56.100 -1.091 0.000 0.995 99 R CB -0.998 28.691 30.300 -1.020 0.000 0.875 99 R HN 0.223 nan 8.270 nan 0.000 0.462 100 N N 0.859 119.391 118.700 -0.281 0.000 2.459 100 N HA -0.056 4.685 4.740 0.001 0.000 0.181 100 N C -0.002 175.498 175.510 -0.016 0.000 1.046 100 N CA 0.584 53.557 53.050 -0.127 0.000 0.904 100 N CB 0.104 38.496 38.487 -0.158 0.000 0.964 100 N HN 0.337 nan 8.380 nan 0.000 0.444 101 Q N 0.449 120.275 119.800 0.043 0.000 2.352 101 Q HA 0.092 4.433 4.340 0.001 0.000 0.260 101 Q C 1.145 177.263 176.000 0.196 0.000 0.976 101 Q CA 0.166 56.056 55.803 0.144 0.000 0.881 101 Q CB 0.870 29.763 28.738 0.259 0.000 1.235 101 Q HN 0.093 nan 8.270 nan 0.000 0.419 102 T N 1.668 116.304 114.554 0.138 0.000 2.737 102 T HA -0.152 4.199 4.350 0.001 0.000 0.269 102 T C 1.372 176.155 174.700 0.137 0.000 1.040 102 T CA 1.713 63.884 62.100 0.118 0.000 1.142 102 T CB -0.062 68.848 68.868 0.071 0.000 0.861 102 T HN 0.829 nan 8.240 nan 0.000 0.456 103 G N -0.407 108.472 108.800 0.131 0.000 2.920 103 G HA2 -0.050 3.910 3.960 0.001 0.000 0.208 103 G HA3 -0.050 3.910 3.960 0.001 0.000 0.208 103 G C 1.219 176.256 174.900 0.228 0.000 1.159 103 G CA -0.269 44.903 45.100 0.119 0.000 0.784 103 G HN 0.578 nan 8.290 nan 0.000 0.535 104 W N 1.460 122.851 121.300 0.153 0.000 2.333 104 W HA -0.145 4.516 4.660 0.000 0.000 0.316 104 W C 1.259 177.916 176.519 0.230 0.000 1.215 104 W CA 1.499 58.990 57.345 0.245 0.000 1.278 104 W CB -0.046 29.559 29.460 0.241 0.000 1.154 104 W HN 0.197 nan 8.180 nan 0.000 0.486 105 D N 0.643 121.103 120.400 0.101 0.000 2.104 105 D HA -0.181 4.459 4.640 0.001 0.000 0.194 105 D C 2.353 178.583 176.300 -0.118 0.000 0.994 105 D CA 2.329 56.300 54.000 -0.048 0.000 0.830 105 D CB -0.896 39.959 40.800 0.091 0.000 0.959 105 D HN 0.206 nan 8.370 nan 0.000 0.452 106 A N -0.007 122.794 122.820 -0.031 0.000 1.898 106 A HA -0.201 4.120 4.320 0.001 0.000 0.216 106 A C 2.203 179.746 177.584 -0.067 0.000 1.181 106 A CA 1.283 53.297 52.037 -0.038 0.000 0.620 106 A CB -0.975 18.021 19.000 -0.007 0.000 0.819 106 A HN 0.339 nan 8.150 nan 0.000 0.442 107 Y N -0.036 120.144 120.300 -0.200 0.000 2.145 107 Y HA -0.135 4.416 4.550 0.001 0.000 0.286 107 Y C 2.406 178.136 175.900 -0.283 0.000 1.145 107 Y CA 1.933 59.903 58.100 -0.218 0.000 1.148 107 Y CB -0.578 37.803 38.460 -0.133 0.000 0.981 107 Y HN 0.080 nan 8.280 nan 0.000 0.507 108 V N 0.860 120.367 119.914 -0.679 0.000 2.515 108 V HA -0.264 3.856 4.120 0.001 0.000 0.250 108 V C 2.311 178.161 176.094 -0.407 0.000 1.058 108 V CA 2.354 64.164 62.300 -0.817 0.000 1.064 108 V CB -0.503 30.573 31.823 -1.244 0.000 0.675 108 V HN 0.686 nan 8.190 nan 0.000 0.461 109 Q N -0.580 119.051 119.800 -0.283 0.000 2.084 109 Q HA -0.177 4.163 4.340 0.001 0.000 0.202 109 Q C 2.285 178.239 176.000 -0.077 0.000 0.978 109 Q CA 2.204 57.928 55.803 -0.131 0.000 0.844 109 Q CB -0.127 28.562 28.738 -0.081 0.000 0.898 109 Q HN 0.687 nan 8.270 nan 0.000 0.426 110 S N -0.069 115.573 115.700 -0.098 0.000 2.368 110 S HA -0.169 4.302 4.470 0.001 0.000 0.225 110 S C 2.085 176.779 174.600 0.156 0.000 1.030 110 S CA 1.218 59.423 58.200 0.009 0.000 0.999 110 S CB -0.445 62.698 63.200 -0.095 0.000 0.844 110 S HN 0.525 nan 8.310 nan 0.000 0.459 111 C N 1.627 120.959 119.300 0.053 0.000 2.432 111 C HA -0.008 4.453 4.460 0.001 0.000 0.277 111 C C 2.737 177.823 174.990 0.160 0.000 1.249 111 C CA 0.541 59.654 59.018 0.157 0.000 1.725 111 C CB -1.185 26.469 27.740 -0.143 0.000 2.028 111 C HN 0.553 nan 8.230 nan 0.000 0.477 112 R N 0.994 121.506 120.500 0.020 0.000 2.115 112 R HA -0.054 4.286 4.340 0.001 0.000 0.230 112 R C 2.355 178.719 176.300 0.107 0.000 1.111 112 R CA 1.337 57.467 56.100 0.050 0.000 0.976 112 R CB -0.414 29.877 30.300 -0.015 0.000 0.870 112 R HN 0.564 nan 8.270 nan 0.000 0.445 113 A N 1.155 124.038 122.820 0.104 0.000 1.933 113 A HA -0.135 4.186 4.320 0.001 0.000 0.218 113 A C 2.076 179.751 177.584 0.153 0.000 1.175 113 A CA 1.199 53.310 52.037 0.124 0.000 0.628 113 A CB -0.350 18.713 19.000 0.104 0.000 0.814 113 A HN 0.175 nan 8.150 nan 0.000 0.444 114 I N -3.176 117.477 120.570 0.137 0.000 2.333 114 I HA -0.207 3.964 4.170 0.001 0.000 0.246 114 I C 2.299 178.364 176.117 -0.087 0.000 1.106 114 I CA 1.101 62.395 61.300 -0.009 0.000 1.411 114 I CB -0.208 37.750 38.000 -0.069 0.000 1.082 114 I HN 0.503 nan 8.210 nan 0.000 0.420 115 W N 0.336 121.620 121.300 -0.027 0.000 2.640 115 W HA 0.076 4.736 4.660 0.001 0.000 0.271 115 W C 2.160 178.616 176.519 -0.104 0.000 1.218 115 W CA 0.006 57.265 57.345 -0.143 0.000 1.382 115 W CB -0.413 28.875 29.460 -0.288 0.000 1.067 115 W HN -0.033 nan 8.180 nan 0.000 0.590 116 N N 0.007 118.797 118.700 0.150 0.000 2.446 116 N HA -0.083 4.658 4.740 0.001 0.000 0.179 116 N C 0.653 176.198 175.510 0.060 0.000 1.054 116 N CA 1.120 54.221 53.050 0.085 0.000 0.905 116 N CB -0.239 38.277 38.487 0.049 0.000 0.973 116 N HN 0.002 nan 8.380 nan 0.000 0.448 117 D N -0.471 119.962 120.400 0.055 0.000 2.350 117 D HA 0.056 4.697 4.640 0.001 0.000 0.213 117 D C -0.169 176.089 176.300 -0.069 0.000 1.031 117 D CA 0.185 54.180 54.000 -0.008 0.000 0.861 117 D CB 0.461 41.252 40.800 -0.015 0.000 0.926 117 D HN -0.055 nan 8.370 nan 0.000 0.520 118 V N 1.894 121.798 119.914 -0.016 0.000 2.415 118 V HA 0.037 4.158 4.120 0.001 0.000 0.267 118 V C 1.498 177.582 176.094 -0.017 0.000 1.042 118 V CA 0.228 62.508 62.300 -0.034 0.000 1.000 118 V CB 1.516 33.378 31.823 0.064 0.000 1.015 118 V HN -0.037 nan 8.190 nan 0.000 0.478 119 K N 3.965 124.286 120.400 -0.132 0.000 2.313 119 K HA 0.161 4.481 4.320 0.001 0.000 0.197 119 K C -0.408 175.918 176.600 -0.456 0.000 1.061 119 K CA 0.409 56.504 56.287 -0.321 0.000 0.980 119 K CB 0.424 32.666 32.500 -0.430 0.000 0.888 119 K HN 0.567 nan 8.250 nan 0.000 0.502 120 Y N -0.907 119.374 120.300 -0.032 0.000 2.524 120 Y HA 0.271 4.822 4.550 0.001 0.000 0.347 120 Y C -0.560 175.365 175.900 0.041 0.000 1.005 120 Y CA -1.718 56.385 58.100 0.004 0.000 1.025 120 Y CB 0.962 39.415 38.460 -0.011 0.000 1.275 120 Y HN -0.146 nan 8.280 nan 0.000 0.460 121 F N 5.803 125.827 119.950 0.124 0.000 2.545 121 F HA 0.179 4.707 4.527 0.001 0.000 0.348 121 F C -1.258 174.570 175.800 0.047 0.000 1.163 121 F CA -1.499 56.526 58.000 0.042 0.000 1.331 121 F CB 0.903 39.918 39.000 0.025 0.000 1.138 121 F HN 0.338 nan 8.300 nan 0.000 0.602 122 P HA -0.017 nan 4.420 nan 0.000 0.236 122 P C -0.234 176.998 177.300 -0.115 0.000 1.177 122 P CA 1.057 64.030 63.100 -0.211 0.000 0.773 122 P CB 0.225 31.796 31.700 -0.215 0.000 0.878 123 I N 1.584 122.163 120.570 0.015 0.000 2.362 123 I HA 0.381 4.552 4.170 0.001 0.000 0.289 123 I C -2.559 173.722 176.117 0.275 0.000 0.994 123 I CA -3.827 57.584 61.300 0.186 0.000 1.158 123 I CB 0.966 39.153 38.000 0.312 0.000 1.315 123 I HN -0.259 nan 8.210 nan 0.000 0.451 124 P HA 0.145 nan 4.420 nan 0.000 0.272 124 P C -0.740 176.729 177.300 0.282 0.000 1.240 124 P CA -0.375 62.813 63.100 0.147 0.000 0.791 124 P CB 0.435 32.168 31.700 0.055 0.000 0.978 125 Q N -0.229 119.674 119.800 0.172 0.000 2.227 125 Q HA 0.497 4.837 4.340 0.001 0.000 0.245 125 Q C -0.557 175.482 176.000 0.065 0.000 0.926 125 Q CA -0.844 55.024 55.803 0.108 0.000 0.895 125 Q CB 0.535 29.295 28.738 0.037 0.000 1.230 125 Q HN 0.394 nan 8.270 nan 0.000 0.450 126 S N 2.092 117.689 115.700 -0.171 0.000 2.499 126 S HA 0.200 4.671 4.470 0.001 0.000 0.275 126 S C 0.645 175.169 174.600 -0.128 0.000 1.257 126 S CA -0.741 57.265 58.200 -0.324 0.000 1.050 126 S CB 0.610 63.376 63.200 -0.724 0.000 0.937 126 S HN 0.735 nan 8.310 nan 0.000 0.490 127 L N 1.262 122.453 121.223 -0.054 0.000 2.131 127 L HA 0.045 4.385 4.340 0.001 0.000 0.206 127 L C 0.651 177.496 176.870 -0.043 0.000 1.087 127 L CA 0.551 55.372 54.840 -0.032 0.000 0.767 127 L CB -0.398 41.657 42.059 -0.006 0.000 0.917 127 L HN 0.728 nan 8.230 nan 0.000 0.441 128 D N -0.076 120.293 120.400 -0.052 0.000 2.358 128 D HA 0.073 4.714 4.640 0.001 0.000 0.244 128 D C 0.163 176.421 176.300 -0.070 0.000 1.163 128 D CA 0.098 54.071 54.000 -0.045 0.000 0.945 128 D CB 0.206 40.994 40.800 -0.021 0.000 1.152 128 D HN 0.094 nan 8.370 nan 0.000 0.451 129 D N -0.619 119.754 120.400 -0.046 0.000 2.671 129 D HA 0.360 5.001 4.640 0.001 0.000 0.228 129 D C -0.068 176.203 176.300 -0.048 0.000 1.102 129 D CA -0.242 53.731 54.000 -0.046 0.000 1.044 129 D CB -0.529 40.255 40.800 -0.027 0.000 1.113 129 D HN 0.286 nan 8.370 nan 0.000 0.480 130 T N -0.429 114.072 114.554 -0.089 0.000 2.906 130 T HA 0.424 4.774 4.350 0.001 0.000 0.295 130 T C -0.587 174.047 174.700 -0.111 0.000 1.061 130 T CA -0.500 61.558 62.100 -0.070 0.000 1.000 130 T CB 1.760 70.606 68.868 -0.037 0.000 1.103 130 T HN 0.370 nan 8.240 nan 0.000 0.486 131 E N 2.193 122.384 120.200 -0.014 0.000 2.480 131 E HA 0.067 4.418 4.350 0.001 0.000 0.258 131 E C 0.052 176.636 176.600 -0.025 0.000 0.984 131 E CA 0.299 56.709 56.400 0.018 0.000 0.930 131 E CB 0.352 30.089 29.700 0.063 0.000 0.936 131 E HN 0.618 nan 8.360 nan 0.000 0.466 132 D N 2.848 123.253 120.400 0.008 0.000 2.620 132 D HA 0.089 4.730 4.640 0.001 0.000 0.260 132 D C -0.561 175.976 176.300 0.395 0.000 1.367 132 D CA -0.405 53.673 54.000 0.131 0.000 0.805 132 D CB -0.156 40.559 40.800 -0.141 0.000 1.096 132 D HN 0.183 nan 8.370 nan 0.000 0.488 133 K N 1.123 121.733 120.400 0.349 0.000 2.270 133 K HA 0.415 4.735 4.320 0.001 0.000 0.276 133 K C 0.419 177.197 176.600 0.296 0.000 1.023 133 K CA -0.437 56.008 56.287 0.265 0.000 0.955 133 K CB 1.370 33.974 32.500 0.172 0.000 0.975 133 K HN 0.236 nan 8.250 nan 0.000 0.471 134 I N -1.694 119.003 120.570 0.211 0.000 3.042 134 I HA 0.573 4.743 4.170 0.001 0.000 0.310 134 I C -0.862 175.380 176.117 0.209 0.000 1.117 134 I CA -0.735 60.667 61.300 0.170 0.000 1.003 134 I CB 1.941 40.054 38.000 0.189 0.000 1.228 134 I HN 0.653 nan 8.210 nan 0.000 0.443 135 S N 2.786 118.622 115.700 0.228 0.000 2.546 135 S HA 0.889 5.360 4.470 0.001 0.000 0.274 135 S C -1.280 173.522 174.600 0.337 0.000 1.121 135 S CA -0.559 57.769 58.200 0.213 0.000 0.887 135 S CB 1.861 65.124 63.200 0.105 0.000 1.094 135 S HN 1.205 nan 8.310 nan 0.000 0.474 136 Y N -0.865 119.516 120.300 0.135 0.000 2.604 136 Y HA 0.786 5.336 4.550 0.001 0.000 0.331 136 Y C -1.237 174.785 175.900 0.203 0.000 1.158 136 Y CA -1.341 56.857 58.100 0.163 0.000 1.056 136 Y CB 0.580 39.170 38.460 0.216 0.000 1.330 136 Y HN 0.996 nan 8.280 nan 0.000 0.457 137 V N -1.295 118.746 119.914 0.212 0.000 3.102 137 V HA 0.607 4.727 4.120 0.001 0.000 0.312 137 V C -1.009 175.028 176.094 -0.095 0.000 1.135 137 V CA -0.817 61.479 62.300 -0.007 0.000 1.022 137 V CB 2.098 33.841 31.823 -0.133 0.000 1.056 137 V HN 0.898 nan 8.190 nan 0.000 0.436 138 D N 1.908 121.918 120.400 -0.649 0.000 2.359 138 D HA 0.258 4.899 4.640 0.001 0.000 0.250 138 D C 1.116 177.364 176.300 -0.088 0.000 1.264 138 D CA 0.746 54.409 54.000 -0.562 0.000 0.911 138 D CB 1.175 41.453 40.800 -0.872 0.000 1.056 138 D HN 0.882 nan 8.370 nan 0.000 0.499 139 S N 3.305 119.050 115.700 0.075 0.000 2.577 139 S HA 0.033 4.503 4.470 0.001 0.000 0.219 139 S C 1.072 175.850 174.600 0.297 0.000 0.962 139 S CA -0.922 57.358 58.200 0.134 0.000 0.921 139 S CB -0.138 63.089 63.200 0.046 0.000 0.789 139 S HN 0.548 nan 8.310 nan 0.000 0.497 143 E N 0.938 121.119 120.200 -0.031 0.000 2.106 143 E HA -0.086 4.264 4.350 0.001 0.000 0.192 143 E C 1.947 178.379 176.600 -0.280 0.000 0.984 143 E CA 0.976 57.282 56.400 -0.157 0.000 0.806 143 E CB 0.039 29.618 29.700 -0.202 0.000 0.750 143 E HN 0.116 nan 8.360 nan 0.000 0.458 144 R N 0.891 121.134 120.500 -0.429 0.000 2.075 144 R HA 0.041 4.381 4.340 0.001 0.000 0.232 144 R C 0.461 176.602 176.300 -0.265 0.000 1.126 144 R CA 0.566 56.421 56.100 -0.409 0.000 0.963 144 R CB -0.572 29.436 30.300 -0.486 0.000 0.858 144 R HN 0.160 nan 8.270 nan 0.000 0.435 145 N N 2.020 120.542 118.700 -0.297 0.000 2.408 145 N HA -0.007 4.734 4.740 0.001 0.000 0.257 145 N C -0.608 174.628 175.510 -0.457 0.000 1.064 145 N CA -0.254 52.576 53.050 -0.366 0.000 0.952 145 N CB 0.639 38.849 38.487 -0.462 0.000 1.093 145 N HN 0.144 nan 8.380 nan 0.000 0.490 146 Y N -1.198 119.058 120.300 -0.073 0.000 3.015 146 Y HA -0.235 4.316 4.550 0.001 0.000 0.216 146 Y C 0.440 176.309 175.900 -0.052 0.000 1.134 146 Y CA -0.510 57.556 58.100 -0.056 0.000 0.783 146 Y CB -2.080 36.355 38.460 -0.042 0.000 1.133 146 Y HN 0.395 nan 8.280 nan 0.000 0.422 147 G N 0.275 109.093 108.800 0.030 0.000 2.416 147 G HA2 0.544 4.505 3.960 0.001 0.000 0.329 147 G HA3 0.544 4.505 3.960 0.001 0.000 0.329 147 G C 0.607 175.510 174.900 0.006 0.000 1.173 147 G CA -0.693 44.413 45.100 0.010 0.000 0.929 147 G HN 0.941 nan 8.290 nan 0.000 0.475 148 G N -0.598 108.204 108.800 0.003 0.000 3.327 148 G HA2 0.383 4.344 3.960 0.001 0.000 0.240 148 G HA3 0.383 4.344 3.960 0.001 0.000 0.240 148 G C 0.949 175.833 174.900 -0.026 0.000 1.222 148 G CA 0.688 45.782 45.100 -0.010 0.000 0.871 148 G HN 0.937 nan 8.290 nan 0.000 0.525 149 K N 0.310 120.696 120.400 -0.024 0.000 2.577 149 K HA 0.369 4.689 4.320 0.001 0.000 0.210 149 K C 0.777 177.412 176.600 0.059 0.000 1.048 149 K CA -0.555 55.730 56.287 -0.003 0.000 1.188 149 K CB -0.253 32.239 32.500 -0.014 0.000 0.910 149 K HN 0.228 nan 8.250 nan 0.000 0.483 150 R N 0.001 120.529 120.500 0.047 0.000 2.446 150 R HA 0.364 4.705 4.340 0.001 0.000 0.314 150 R C 1.493 177.856 176.300 0.105 0.000 1.003 150 R CA 1.233 57.357 56.100 0.039 0.000 1.018 150 R CB -1.031 29.279 30.300 0.017 0.000 0.945 150 R HN 1.540 nan 8.270 nan 0.000 0.419 151 G N 3.045 111.868 108.800 0.039 0.000 2.175 151 G HA2 -0.232 3.728 3.960 0.001 0.000 0.244 151 G HA3 -0.232 3.728 3.960 0.001 0.000 0.244 151 G C 0.463 175.282 174.900 -0.135 0.000 0.982 151 G CA 0.430 45.517 45.100 -0.021 0.000 0.641 151 G HN 0.760 nan 8.290 nan 0.000 0.527 152 H N 0.591 119.693 119.070 0.054 0.000 2.662 152 H HA 0.270 4.827 4.556 0.001 0.000 0.268 152 H C 0.212 175.623 175.328 0.138 0.000 1.152 152 H CA 0.040 56.137 56.048 0.082 0.000 1.072 152 H CB 0.721 30.464 29.762 -0.032 0.000 1.660 152 H HN 0.508 nan 8.280 nan 0.000 0.584 153 E N 0.692 120.979 120.200 0.146 0.000 2.354 153 E HA 0.437 4.787 4.350 0.001 0.000 0.269 153 E C 0.829 177.621 176.600 0.320 0.000 1.036 153 E CA 0.085 56.536 56.400 0.086 0.000 0.876 153 E CB 1.481 30.965 29.700 -0.359 0.000 1.009 153 E HN 0.511 nan 8.360 nan 0.000 0.416 154 G N 0.914 109.944 108.800 0.384 0.000 2.512 154 G HA2 0.348 4.308 3.960 0.001 0.000 0.186 154 G HA3 0.348 4.308 3.960 0.001 0.000 0.186 154 G C -1.093 173.908 174.900 0.167 0.000 1.189 154 G CA -0.584 44.643 45.100 0.211 0.000 0.994 154 G HN 0.421 nan 8.290 nan 0.000 0.506 155 T N 1.707 116.232 114.554 -0.049 0.000 2.841 155 T HA 0.568 4.919 4.350 0.001 0.000 0.285 155 T C -1.805 172.898 174.700 0.005 0.000 0.991 155 T CA -0.490 61.646 62.100 0.060 0.000 0.966 155 T CB 1.772 70.689 68.868 0.081 0.000 0.962 155 T HN 0.331 nan 8.240 nan 0.000 0.438 156 D N 3.322 123.814 120.400 0.153 0.000 2.359 156 D HA 0.439 5.080 4.640 0.001 0.000 0.230 156 D C 0.303 176.724 176.300 0.202 0.000 1.118 156 D CA -0.167 53.970 54.000 0.229 0.000 0.844 156 D CB 1.160 42.076 40.800 0.193 0.000 1.059 156 D HN 0.408 nan 8.370 nan 0.000 0.493 160 E N 1.817 122.126 120.200 0.181 0.000 2.028 160 E HA -0.091 4.260 4.350 0.001 0.000 0.191 160 E C 0.890 177.622 176.600 0.220 0.000 0.988 160 E CA 1.800 58.325 56.400 0.209 0.000 0.799 160 E CB 0.044 29.890 29.700 0.243 0.000 0.755 160 E HN 0.546 nan 8.360 nan 0.000 0.447 161 K N 1.217 121.823 120.400 0.343 0.000 2.262 161 K HA 0.045 4.366 4.320 0.001 0.000 0.288 161 K C -0.560 176.189 176.600 0.249 0.000 1.090 161 K CA -0.171 56.235 56.287 0.198 0.000 0.918 161 K CB 0.051 32.558 32.500 0.013 0.000 1.139 161 K HN -0.019 nan 8.250 nan 0.000 0.462 162 N N 3.615 122.403 118.700 0.147 0.000 3.178 162 N HA -0.019 4.722 4.740 0.001 0.000 0.300 162 N C -1.486 174.095 175.510 0.118 0.000 1.242 162 N CA -0.036 53.101 53.050 0.145 0.000 1.192 162 N CB 0.200 38.749 38.487 0.103 0.000 1.463 162 N HN 0.587 nan 8.380 nan 0.000 0.539 163 T N -0.273 114.376 114.554 0.158 0.000 2.921 163 T HA 0.546 4.897 4.350 0.001 0.000 0.297 163 T C -3.050 171.766 174.700 0.194 0.000 1.013 163 T CA -1.758 60.410 62.100 0.114 0.000 0.990 163 T CB 2.436 71.314 68.868 0.017 0.000 1.023 163 T HN 0.047 nan 8.240 nan 0.000 0.447 164 P HA 0.440 nan 4.420 nan 0.000 0.276 164 P C 0.931 178.326 177.300 0.158 0.000 1.244 164 P CA 0.567 63.767 63.100 0.167 0.000 0.801 164 P CB 0.633 32.399 31.700 0.110 0.000 1.006 165 G N 0.374 109.275 108.800 0.169 0.000 2.153 165 G HA2 -0.331 3.630 3.960 0.001 0.000 0.252 165 G HA3 -0.331 3.630 3.960 0.001 0.000 0.252 165 G C 0.230 175.154 174.900 0.039 0.000 0.994 165 G CA 0.619 45.751 45.100 0.054 0.000 0.698 165 G HN 0.629 nan 8.290 nan 0.000 0.521 166 Y N -0.474 119.875 120.300 0.081 0.000 2.678 166 Y HA 0.526 5.077 4.550 0.001 0.000 0.274 166 Y C 1.038 176.943 175.900 0.008 0.000 1.114 166 Y CA -0.363 57.753 58.100 0.026 0.000 1.274 166 Y CB 0.445 38.913 38.460 0.014 0.000 1.438 166 Y HN 0.148 nan 8.280 nan 0.000 0.493 167 Y N 4.219 124.542 120.300 0.038 0.000 2.480 167 Y HA 0.289 4.839 4.550 0.001 0.000 0.341 167 Y C -2.100 173.671 175.900 -0.216 0.000 1.031 167 Y CA -2.921 55.063 58.100 -0.193 0.000 1.295 167 Y CB -0.123 38.393 38.460 0.093 0.000 1.162 167 Y HN 0.101 nan 8.280 nan 0.000 0.523 168 P HA 0.107 nan 4.420 nan 0.000 0.272 168 P C -0.918 176.191 177.300 -0.319 0.000 1.230 168 P CA -0.216 62.551 63.100 -0.555 0.000 0.788 168 P CB 0.989 32.323 31.700 -0.611 0.000 0.949 169 V N 2.644 122.335 119.914 -0.371 0.000 2.444 169 V HA 0.393 4.514 4.120 0.001 0.000 0.294 169 V C 0.315 176.216 176.094 -0.321 0.000 1.022 169 V CA -0.660 61.491 62.300 -0.248 0.000 0.850 169 V CB 1.718 33.436 31.823 -0.175 0.000 0.992 169 V HN 0.454 nan 8.190 nan 0.000 0.426 170 V N 2.035 121.789 119.914 -0.266 0.000 2.919 170 V HA 0.804 4.925 4.120 0.001 0.000 0.316 170 V C 0.260 176.186 176.094 -0.280 0.000 1.077 170 V CA -0.441 61.691 62.300 -0.279 0.000 0.977 170 V CB 1.920 33.598 31.823 -0.242 0.000 1.039 170 V HN 0.734 nan 8.190 nan 0.000 0.441 174 D N -0.184 120.151 120.400 -0.110 0.000 2.363 174 D HA 0.685 5.326 4.640 0.001 0.000 0.240 174 D C 0.971 177.230 176.300 -0.069 0.000 1.236 174 D CA 1.379 55.337 54.000 -0.070 0.000 0.927 174 D CB 0.817 41.590 40.800 -0.045 0.000 1.150 174 D HN 1.133 nan 8.370 nan 0.000 0.458 175 G N -1.698 107.076 108.800 -0.042 0.000 2.367 175 G HA2 0.351 4.312 3.960 0.001 0.000 0.272 175 G HA3 0.351 4.312 3.960 0.001 0.000 0.272 175 G C -1.811 173.081 174.900 -0.012 0.000 1.271 175 G CA -0.541 44.549 45.100 -0.017 0.000 0.893 175 G HN 0.426 nan 8.290 nan 0.000 0.485 176 V N 0.105 120.022 119.914 0.005 0.000 2.709 176 V HA 0.557 4.678 4.120 0.001 0.000 0.308 176 V C 0.276 176.374 176.094 0.006 0.000 1.062 176 V CA -0.777 61.526 62.300 0.005 0.000 0.901 176 V CB 1.794 33.630 31.823 0.022 0.000 1.003 176 V HN 0.812 nan 8.190 nan 0.000 0.425 177 V N 4.066 123.974 119.914 -0.011 0.000 2.421 177 V HA 0.116 4.237 4.120 0.001 0.000 0.271 177 V C 1.461 177.571 176.094 0.027 0.000 1.031 177 V CA 1.057 63.350 62.300 -0.012 0.000 1.032 177 V CB 0.603 32.400 31.823 -0.043 0.000 1.009 177 V HN 1.166 nan 8.190 nan 0.000 0.477 178 T N 0.902 115.499 114.554 0.071 0.000 3.023 178 T HA 0.243 4.593 4.350 0.001 0.000 0.249 178 T C 0.450 175.243 174.700 0.155 0.000 1.050 178 T CA -0.038 62.141 62.100 0.131 0.000 1.088 178 T CB 0.560 69.553 68.868 0.209 0.000 0.946 178 T HN 0.531 nan 8.240 nan 0.000 0.480 179 E N 0.731 121.037 120.200 0.177 0.000 2.340 179 E HA 0.571 4.922 4.350 0.001 0.000 0.273 179 E C -1.410 175.255 176.600 0.107 0.000 0.891 179 E CA -0.629 55.870 56.400 0.165 0.000 0.757 179 E CB 2.837 32.693 29.700 0.260 0.000 1.231 179 E HN 0.284 nan 8.360 nan 0.000 0.439 180 K N 0.914 121.357 120.400 0.073 0.000 2.616 180 K HA 0.583 4.904 4.320 0.001 0.000 0.255 180 K C -0.769 175.889 176.600 0.096 0.000 0.995 180 K CA -0.249 56.029 56.287 -0.016 0.000 0.860 180 K CB 1.269 33.640 32.500 -0.215 0.000 1.264 180 K HN 0.731 nan 8.250 nan 0.000 0.451 181 G N 2.945 111.929 108.800 0.307 0.000 2.356 181 G HA2 0.021 3.982 3.960 0.001 0.000 0.288 181 G HA3 0.021 3.982 3.960 0.001 0.000 0.288 181 G C -2.115 173.161 174.900 0.626 0.000 1.302 181 G CA -0.971 44.458 45.100 0.549 0.000 0.887 181 G HN 0.473 nan 8.290 nan 0.000 0.521 182 W N 1.098 122.587 121.300 0.315 0.000 2.238 182 W HA 0.656 5.316 4.660 0.001 0.000 0.321 182 W C -0.996 175.525 176.519 0.004 0.000 1.293 182 W CA -0.182 57.125 57.345 -0.064 0.000 1.204 182 W CB 0.615 29.850 29.460 -0.375 0.000 1.167 182 W HN 0.479 nan 8.180 nan 0.000 0.553 183 L N 5.231 126.085 121.223 -0.614 0.000 2.381 183 L HA 0.131 4.472 4.340 0.001 0.000 0.268 183 L C 1.537 177.891 176.870 -0.860 0.000 0.997 183 L CA -0.605 53.960 54.840 -0.458 0.000 0.818 183 L CB 2.440 44.407 42.059 -0.153 0.000 1.310 183 L HN 0.605 nan 8.230 nan 0.000 0.416 184 E N 1.723 121.732 120.200 -0.318 0.000 2.097 184 E HA -0.232 4.118 4.350 0.001 0.000 0.196 184 E C 0.837 177.310 176.600 -0.211 0.000 1.000 184 E CA 1.487 57.810 56.400 -0.128 0.000 0.804 184 E CB -0.001 29.739 29.700 0.068 0.000 0.740 184 E HN 0.546 nan 8.360 nan 0.000 0.454 185 K N -0.004 120.272 120.400 -0.206 0.000 2.404 185 K HA 0.117 4.438 4.320 0.001 0.000 0.194 185 K C 1.444 177.956 176.600 -0.146 0.000 1.023 185 K CA 0.527 56.688 56.287 -0.209 0.000 1.094 185 K CB 0.810 33.040 32.500 -0.450 0.000 0.841 185 K HN 0.293 nan 8.250 nan 0.000 0.523 186 G N 0.418 109.069 108.800 -0.247 0.000 3.274 186 G HA2 0.276 4.237 3.960 0.001 0.000 0.250 186 G HA3 0.276 4.237 3.960 0.001 0.000 0.250 186 G C 0.710 175.239 174.900 -0.618 0.000 1.024 186 G CA 0.184 45.046 45.100 -0.396 0.000 0.840 186 G HN 0.328 nan 8.290 nan 0.000 0.522 187 G N 0.274 108.578 108.800 -0.826 0.000 2.594 187 G HA2 -0.323 3.638 3.960 0.001 0.000 0.297 187 G HA3 -0.323 3.638 3.960 0.001 0.000 0.297 187 G C -0.007 174.297 174.900 -0.993 0.000 1.273 187 G CA 0.187 44.475 45.100 -1.352 0.000 0.974 187 G HN 0.433 nan 8.290 nan 0.000 0.552 188 W N 2.098 123.308 121.300 -0.151 0.000 2.485 188 W HA 0.581 5.241 4.660 0.001 0.000 0.315 188 W C 0.960 177.455 176.519 -0.041 0.000 1.304 188 W CA -0.174 57.190 57.345 0.031 0.000 1.345 188 W CB 0.528 29.887 29.460 -0.169 0.000 1.368 188 W HN 0.760 nan 8.180 nan 0.000 0.497 189 R N 3.051 123.748 120.500 0.329 0.000 2.854 189 R HA 0.903 5.243 4.340 0.001 0.000 0.271 189 R C -1.715 174.805 176.300 0.367 0.000 0.996 189 R CA -1.023 55.185 56.100 0.180 0.000 0.961 189 R CB 1.695 31.966 30.300 -0.048 0.000 1.182 189 R HN 0.573 nan 8.270 nan 0.000 0.479 190 I N 0.225 120.939 120.570 0.241 0.000 2.686 190 I HA 0.746 4.916 4.170 0.001 0.000 0.295 190 I C -1.082 175.149 176.117 0.190 0.000 1.114 190 I CA -0.796 60.620 61.300 0.192 0.000 1.038 190 I CB 2.528 40.603 38.000 0.124 0.000 1.238 190 I HN 0.923 nan 8.210 nan 0.000 0.420 191 G N 7.768 116.642 108.800 0.123 0.000 2.590 191 G HA2 0.639 4.599 3.960 0.001 0.000 0.310 191 G HA3 0.639 4.599 3.960 0.001 0.000 0.310 191 G C -1.304 173.477 174.900 -0.198 0.000 1.347 191 G CA -0.339 44.671 45.100 -0.150 0.000 0.963 191 G HN 0.316 nan 8.290 nan 0.000 0.494 192 I N 1.782 122.218 120.570 -0.224 0.000 2.406 192 I HA 0.339 4.510 4.170 0.001 0.000 0.290 192 I C 0.169 176.270 176.117 -0.028 0.000 0.999 192 I CA -0.720 60.546 61.300 -0.056 0.000 1.124 192 I CB 1.510 39.535 38.000 0.041 0.000 1.289 192 I HN 0.238 nan 8.210 nan 0.000 0.441 193 T N 5.921 120.512 114.554 0.061 0.000 2.743 193 T HA 0.593 4.944 4.350 0.001 0.000 0.293 193 T C 0.459 175.234 174.700 0.126 0.000 0.945 193 T CA -0.352 61.843 62.100 0.158 0.000 1.030 193 T CB 1.109 70.088 68.868 0.185 0.000 0.912 193 T HN 0.711 nan 8.240 nan 0.000 0.483 194 A N 5.395 128.322 122.820 0.177 0.000 2.271 194 A HA 0.639 4.959 4.320 0.001 0.000 0.288 194 A C -1.255 176.385 177.584 0.093 0.000 1.094 194 A CA -1.667 50.433 52.037 0.105 0.000 0.828 194 A CB 0.218 19.291 19.000 0.122 0.000 1.091 194 A HN 0.481 nan 8.150 nan 0.000 0.493 195 P HA -0.072 nan 4.420 nan 0.000 0.218 195 P C 1.124 178.458 177.300 0.056 0.000 1.149 195 P CA 1.600 64.727 63.100 0.045 0.000 0.817 195 P CB -0.028 31.686 31.700 0.023 0.000 0.785 196 T N -2.163 112.433 114.554 0.069 0.000 3.113 196 T HA 0.250 4.600 4.350 0.001 0.000 0.256 196 T C 1.473 176.223 174.700 0.083 0.000 1.131 196 T CA 1.127 63.268 62.100 0.069 0.000 1.074 196 T CB -0.331 68.577 68.868 0.068 0.000 0.944 196 T HN 0.311 nan 8.240 nan 0.000 0.516 197 G N 0.757 109.623 108.800 0.110 0.000 2.229 197 G HA2 0.038 3.999 3.960 0.001 0.000 0.189 197 G HA3 0.038 3.999 3.960 0.001 0.000 0.189 197 G C 0.229 175.218 174.900 0.148 0.000 1.000 197 G CA -0.286 44.882 45.100 0.113 0.000 0.663 197 G HN 0.789 nan 8.290 nan 0.000 0.493 198 A N -0.198 122.734 122.820 0.186 0.000 2.351 198 A HA 0.658 4.979 4.320 0.001 0.000 0.257 198 A C -0.410 177.341 177.584 0.279 0.000 1.087 198 A CA -0.112 52.031 52.037 0.176 0.000 0.798 198 A CB 0.534 19.583 19.000 0.082 0.000 1.033 198 A HN 1.331 nan 8.150 nan 0.000 0.488 199 Y N 1.258 121.601 120.300 0.072 0.000 2.342 199 Y HA 0.568 5.118 4.550 0.001 0.000 0.338 199 Y C -1.322 174.614 175.900 0.059 0.000 0.965 199 Y CA -0.709 57.476 58.100 0.141 0.000 1.159 199 Y CB 0.641 39.156 38.460 0.091 0.000 1.157 199 Y HN 0.486 nan 8.280 nan 0.000 0.486 200 F N 6.855 126.711 119.950 -0.157 0.000 2.405 200 F HA 0.265 4.793 4.527 0.001 0.000 0.355 200 F C -0.825 174.816 175.800 -0.265 0.000 1.121 200 F CA -0.647 57.253 58.000 -0.167 0.000 1.112 200 F CB 0.637 39.573 39.000 -0.107 0.000 1.126 200 F HN 0.468 nan 8.300 nan 0.000 0.481 201 Y N 4.575 124.744 120.300 -0.218 0.000 2.328 201 Y HA 0.510 5.061 4.550 0.001 0.000 0.337 201 Y C -1.790 173.997 175.900 -0.189 0.000 0.966 201 Y CA -1.584 56.494 58.100 -0.037 0.000 1.136 201 Y CB 0.604 39.250 38.460 0.310 0.000 1.170 201 Y HN 0.476 nan 8.280 nan 0.000 0.470 202 Y N 4.793 124.904 120.300 -0.315 0.000 2.326 202 Y HA 0.773 5.324 4.550 0.001 0.000 0.331 202 Y C -0.093 175.541 175.900 -0.443 0.000 0.962 202 Y CA -0.755 57.170 58.100 -0.292 0.000 1.167 202 Y CB 1.423 39.798 38.460 -0.142 0.000 1.148 202 Y HN 0.776 nan 8.280 nan 0.000 0.463 203 A N 1.460 124.077 122.820 -0.337 0.000 2.430 203 A HA 0.770 5.091 4.320 0.001 0.000 0.300 203 A C -0.430 176.953 177.584 -0.336 0.000 1.124 203 A CA -0.710 51.034 52.037 -0.488 0.000 0.766 203 A CB 0.779 19.302 19.000 -0.794 0.000 1.328 203 A HN 0.946 nan 8.150 nan 0.000 0.424 204 H N -1.234 117.799 119.070 -0.063 0.000 3.022 204 H HA -0.132 4.424 4.556 0.001 0.000 0.258 204 H C -0.196 175.172 175.328 0.067 0.000 1.212 204 H CA 0.852 56.908 56.048 0.014 0.000 1.126 204 H CB -2.218 27.535 29.762 -0.015 0.000 1.267 204 H HN 0.548 nan 8.280 nan 0.000 0.345 205 L N 0.792 122.086 121.223 0.119 0.000 2.483 205 L HA -0.030 4.311 4.340 0.001 0.000 0.276 205 L C 1.926 178.902 176.870 0.177 0.000 1.213 205 L CA 0.841 55.739 54.840 0.096 0.000 0.843 205 L CB 0.357 42.398 42.059 -0.030 0.000 1.107 205 L HN 0.076 nan 8.230 nan 0.000 0.487 206 D N -0.293 120.182 120.400 0.125 0.000 2.213 206 D HA -0.028 4.613 4.640 0.001 0.000 0.205 206 D C 0.375 176.647 176.300 -0.046 0.000 0.961 206 D CA 0.798 54.872 54.000 0.123 0.000 0.853 206 D CB 0.495 41.362 40.800 0.111 0.000 0.967 206 D HN 0.600 nan 8.370 nan 0.000 0.496 207 S N -2.218 113.402 115.700 -0.133 0.000 2.611 207 S HA 0.463 4.934 4.470 0.001 0.000 0.268 207 S C -1.396 173.050 174.600 -0.257 0.000 1.156 207 S CA -1.053 56.977 58.200 -0.284 0.000 0.817 207 S CB 0.620 63.763 63.200 -0.096 0.000 1.122 207 S HN -0.009 nan 8.310 nan 0.000 0.466 208 Y N 0.822 121.073 120.300 -0.082 0.000 2.457 208 Y HA 0.785 5.335 4.550 0.001 0.000 0.333 208 Y C 1.015 176.888 175.900 -0.045 0.000 1.119 208 Y CA -0.223 57.835 58.100 -0.069 0.000 1.143 208 Y CB 1.273 39.674 38.460 -0.098 0.000 1.230 208 Y HN 1.106 nan 8.280 nan 0.000 0.469 209 A N 0.807 123.692 122.820 0.108 0.000 2.346 209 A HA 0.152 4.472 4.320 0.001 0.000 0.255 209 A C 0.126 177.718 177.584 0.013 0.000 1.113 209 A CA -0.540 51.511 52.037 0.023 0.000 0.798 209 A CB -0.026 18.938 19.000 -0.060 0.000 1.073 209 A HN 0.820 nan 8.150 nan 0.000 0.502 210 E N 0.044 120.236 120.200 -0.013 0.000 1.775 210 E HA 0.410 4.760 4.350 0.001 0.000 0.266 210 E C -1.283 175.287 176.600 -0.049 0.000 1.191 210 E CA 0.102 56.486 56.400 -0.026 0.000 1.048 210 E CB -0.392 29.295 29.700 -0.022 0.000 1.081 210 E HN 0.450 nan 8.360 nan 0.000 0.434 211 L N 2.955 124.134 121.223 -0.073 0.000 2.434 211 L HA 0.509 4.850 4.340 0.001 0.000 0.260 211 L C -0.375 176.426 176.870 -0.115 0.000 0.983 211 L CA -0.832 53.953 54.840 -0.092 0.000 0.820 211 L CB 2.334 44.327 42.059 -0.110 0.000 1.361 211 L HN 0.324 nan 8.230 nan 0.000 0.410 212 E N 1.207 121.354 120.200 -0.088 0.000 2.336 212 E HA 0.388 4.738 4.350 0.001 0.000 0.267 212 E C -1.305 175.259 176.600 -0.060 0.000 0.906 212 E CA -1.169 55.183 56.400 -0.080 0.000 0.781 212 E CB 2.637 32.307 29.700 -0.051 0.000 1.261 212 E HN 0.368 nan 8.360 nan 0.000 0.436 213 K N 0.203 120.575 120.400 -0.047 0.000 2.530 213 K HA 0.041 4.361 4.320 0.001 0.000 0.280 213 K C 0.891 177.485 176.600 -0.010 0.000 1.004 213 K CA 1.508 57.784 56.287 -0.018 0.000 1.071 213 K CB 0.091 32.592 32.500 0.002 0.000 0.876 213 K HN 0.857 nan 8.250 nan 0.000 0.487 214 G N 2.385 111.184 108.800 -0.002 0.000 2.234 214 G HA2 -0.217 3.744 3.960 0.001 0.000 0.235 214 G HA3 -0.217 3.744 3.960 0.001 0.000 0.235 214 G C -0.317 174.578 174.900 -0.008 0.000 0.997 214 G CA -0.096 45.004 45.100 0.000 0.000 0.623 214 G HN 0.649 nan 8.290 nan 0.000 0.514 215 D N 2.910 123.298 120.400 -0.020 0.000 2.389 215 D HA 0.448 5.089 4.640 0.001 0.000 0.247 215 D C -1.675 174.609 176.300 -0.026 0.000 1.128 215 D CA -0.849 53.135 54.000 -0.027 0.000 0.884 215 D CB 1.365 42.142 40.800 -0.040 0.000 1.194 215 D HN 0.259 nan 8.370 nan 0.000 0.441 216 P HA 0.110 nan 4.420 nan 0.000 0.278 216 P C -0.624 176.654 177.300 -0.038 0.000 1.238 216 P CA -0.489 62.596 63.100 -0.025 0.000 0.794 216 P CB 1.080 32.769 31.700 -0.018 0.000 0.955 217 V N -0.362 119.525 119.914 -0.044 0.000 2.914 217 V HA 0.654 4.774 4.120 0.001 0.000 0.314 217 V C -0.548 175.516 176.094 -0.050 0.000 1.084 217 V CA -1.034 61.230 62.300 -0.059 0.000 0.963 217 V CB 2.445 34.215 31.823 -0.088 0.000 1.025 217 V HN 0.250 nan 8.190 nan 0.000 0.432 218 K N 2.143 122.515 120.400 -0.047 0.000 2.156 218 K HA 0.755 5.076 4.320 0.001 0.000 0.254 218 K C 0.186 176.772 176.600 -0.023 0.000 0.950 218 K CA -0.173 56.097 56.287 -0.029 0.000 0.849 218 K CB 1.993 34.485 32.500 -0.012 0.000 1.100 218 K HN 1.209 nan 8.250 nan 0.000 0.434 219 A N 0.569 123.391 122.820 0.003 0.000 2.567 219 A HA 0.362 4.683 4.320 0.001 0.000 0.240 219 A C 1.237 178.938 177.584 0.195 0.000 1.053 219 A CA 1.344 53.425 52.037 0.074 0.000 0.755 219 A CB -0.709 18.324 19.000 0.056 0.000 0.978 219 A HN 0.942 nan 8.150 nan 0.000 0.507 220 G N 2.045 110.907 108.800 0.104 0.000 2.213 220 G HA2 -0.193 3.768 3.960 0.001 0.000 0.236 220 G HA3 -0.193 3.768 3.960 0.001 0.000 0.236 220 G C -0.036 174.753 174.900 -0.185 0.000 0.991 220 G CA 0.276 45.266 45.100 -0.183 0.000 0.629 220 G HN 0.839 nan 8.290 nan 0.000 0.517 221 D N 0.528 120.852 120.400 -0.126 0.000 2.414 221 D HA 0.389 5.030 4.640 0.001 0.000 0.242 221 D C 0.819 177.002 176.300 -0.196 0.000 1.129 221 D CA -0.368 53.546 54.000 -0.142 0.000 0.885 221 D CB 1.163 41.894 40.800 -0.115 0.000 1.198 221 D HN 0.289 nan 8.370 nan 0.000 0.437 222 L N 2.591 123.695 121.223 -0.199 0.000 2.499 222 L HA -0.011 4.330 4.340 0.001 0.000 0.273 222 L C 0.663 177.388 176.870 -0.242 0.000 1.195 222 L CA 0.538 55.226 54.840 -0.252 0.000 0.882 222 L CB 0.250 42.166 42.059 -0.238 0.000 1.133 222 L HN 0.451 nan 8.230 nan 0.000 0.483 223 L N 4.423 125.467 121.223 -0.299 0.000 2.470 223 L HA 0.485 4.825 4.340 0.001 0.000 0.219 223 L C 1.033 177.811 176.870 -0.154 0.000 1.071 223 L CA 0.426 55.112 54.840 -0.256 0.000 0.850 223 L CB -0.164 41.645 42.059 -0.417 0.000 1.040 223 L HN 0.878 nan 8.230 nan 0.000 0.475 224 G N -1.908 106.735 108.800 -0.262 0.000 2.344 224 G HA2 0.198 4.158 3.960 0.001 0.000 0.282 224 G HA3 0.198 4.158 3.960 0.001 0.000 0.282 224 G C -2.071 172.554 174.900 -0.459 0.000 1.281 224 G CA -0.676 44.306 45.100 -0.197 0.000 0.877 224 G HN -0.219 nan 8.290 nan 0.000 0.494 228 D N -0.651 119.813 120.400 0.107 0.000 2.740 228 D HA 0.296 4.937 4.640 0.001 0.000 0.301 228 D C 0.702 176.816 176.300 -0.310 0.000 1.408 228 D CA 0.287 54.237 54.000 -0.083 0.000 0.808 228 D CB 0.090 40.767 40.800 -0.204 0.000 1.128 228 D HN 0.601 nan 8.370 nan 0.000 0.465 229 S N -0.638 115.128 115.700 0.110 0.000 2.565 229 S HA 0.736 5.206 4.470 0.001 0.000 0.276 229 S C 0.699 175.493 174.600 0.323 0.000 1.326 229 S CA 0.231 58.547 58.200 0.194 0.000 1.045 229 S CB 1.495 64.903 63.200 0.346 0.000 0.918 229 S HN 0.903 nan 8.310 nan 0.000 0.505 230 G N -0.765 108.203 108.800 0.280 0.000 2.361 230 G HA2 0.457 4.418 3.960 0.001 0.000 0.331 230 G HA3 0.457 4.418 3.960 0.001 0.000 0.331 230 G C -0.172 174.948 174.900 0.367 0.000 1.324 230 G CA -0.224 45.018 45.100 0.235 0.000 0.984 230 G HN 2.285 nan 8.290 nan 0.000 0.586 231 Y N -1.832 118.637 120.300 0.281 0.000 3.057 231 Y HA 0.382 4.932 4.550 0.001 0.000 0.192 231 Y C 2.040 178.068 175.900 0.214 0.000 1.448 231 Y CA 1.469 59.707 58.100 0.230 0.000 1.065 231 Y CB -1.662 36.959 38.460 0.269 0.000 1.369 231 Y HN 3.079 nan 8.280 nan 0.000 0.460 232 G N -0.702 108.256 108.800 0.264 0.000 2.336 232 G HA2 0.511 4.471 3.960 0.001 0.000 0.286 232 G HA3 0.511 4.471 3.960 0.001 0.000 0.286 232 G C -0.752 174.273 174.900 0.208 0.000 1.269 232 G CA -0.326 44.883 45.100 0.181 0.000 0.873 232 G HN 0.882 nan 8.290 nan 0.000 0.494 233 E N 0.697 120.918 120.200 0.035 0.000 2.425 233 E HA 0.145 4.496 4.350 0.001 0.000 0.258 233 E C 0.570 176.856 176.600 -0.523 0.000 1.151 233 E CA -0.185 56.143 56.400 -0.120 0.000 0.958 233 E CB 0.705 30.327 29.700 -0.130 0.000 0.968 233 E HN 0.589 nan 8.360 nan 0.000 0.451 234 E N -0.216 119.435 120.200 -0.915 0.000 2.652 234 E HA -0.027 4.324 4.350 0.001 0.000 0.255 234 E C 0.666 176.484 176.600 -1.304 0.000 0.952 234 E CA 0.985 56.268 56.400 -1.863 0.000 0.947 234 E CB -0.175 28.954 29.700 -0.952 0.000 0.912 234 E HN 0.691 nan 8.360 nan 0.000 0.489 235 G N 3.211 110.912 108.800 -1.832 0.000 2.175 235 G HA2 -0.258 3.702 3.960 0.001 0.000 0.244 235 G HA3 -0.258 3.702 3.960 0.001 0.000 0.244 235 G C 0.358 175.132 174.900 -0.210 0.000 0.982 235 G CA 0.179 44.992 45.100 -0.479 0.000 0.641 235 G HN 0.632 nan 8.290 nan 0.000 0.527 236 T N 2.110 116.495 114.554 -0.282 0.000 2.928 236 T HA 0.486 4.837 4.350 0.001 0.000 0.305 236 T C 0.754 175.536 174.700 0.136 0.000 1.035 236 T CA 1.192 63.304 62.100 0.020 0.000 1.145 236 T CB 1.084 70.008 68.868 0.094 0.000 0.963 236 T HN 1.142 nan 8.240 nan 0.000 0.545 237 T N -0.885 113.695 114.554 0.044 0.000 2.883 237 T HA 0.665 5.016 4.350 0.001 0.000 0.296 237 T C 0.939 175.577 174.700 -0.104 0.000 1.117 237 T CA -0.219 61.873 62.100 -0.014 0.000 1.006 237 T CB 1.823 70.716 68.868 0.041 0.000 1.191 237 T HN 0.985 nan 8.240 nan 0.000 0.508 238 G N 0.678 109.356 108.800 -0.203 0.000 2.176 238 G HA2 -0.239 3.721 3.960 0.001 0.000 0.253 238 G HA3 -0.239 3.721 3.960 0.001 0.000 0.253 238 G C 0.649 175.424 174.900 -0.207 0.000 0.979 238 G CA 0.386 45.383 45.100 -0.171 0.000 0.641 238 G HN 0.726 nan 8.290 nan 0.000 0.530 239 E N -0.690 119.310 120.200 -0.333 0.000 2.427 239 E HA 0.252 4.602 4.350 0.001 0.000 0.196 239 E C 0.815 177.395 176.600 -0.034 0.000 1.028 239 E CA 1.157 57.465 56.400 -0.154 0.000 0.864 239 E CB -0.073 29.613 29.700 -0.024 0.000 0.813 239 E HN 0.857 nan 8.360 nan 0.000 0.514 240 F N -1.977 117.987 119.950 0.023 0.000 2.711 240 F HA 0.588 5.116 4.527 0.001 0.000 0.313 240 F C -2.942 172.883 175.800 0.041 0.000 1.141 240 F CA -3.278 54.726 58.000 0.007 0.000 0.941 240 F CB 0.136 39.117 39.000 -0.031 0.000 1.349 240 F HN -0.372 nan 8.300 nan 0.000 0.464 241 P HA 0.189 nan 4.420 nan 0.000 0.269 241 P C -0.633 176.903 177.300 0.393 0.000 1.215 241 P CA -0.344 62.900 63.100 0.239 0.000 0.780 241 P CB 0.756 32.543 31.700 0.145 0.000 0.898 242 V N 4.730 124.805 119.914 0.269 0.000 2.521 242 V HA 0.209 4.329 4.120 0.001 0.000 0.286 242 V C 0.537 176.834 176.094 0.339 0.000 1.034 242 V CA 0.745 63.215 62.300 0.283 0.000 1.045 242 V CB -0.800 31.151 31.823 0.214 0.000 0.974 242 V HN 0.792 nan 8.190 nan 0.000 0.480 243 H N 3.940 123.112 119.070 0.170 0.000 3.037 243 H HA 0.419 4.975 4.556 0.001 0.000 0.336 243 H C -1.808 173.620 175.328 0.166 0.000 1.323 243 H CA -1.319 54.801 56.048 0.121 0.000 1.159 243 H CB 1.600 31.428 29.762 0.109 0.000 1.882 243 H HN 0.490 nan 8.280 nan 0.000 0.535 244 L N 2.444 123.693 121.223 0.043 0.000 2.264 244 L HA 0.312 4.652 4.340 0.001 0.000 0.289 244 L C -0.406 176.508 176.870 0.074 0.000 1.044 244 L CA -0.187 54.647 54.840 -0.010 0.000 0.807 244 L CB 0.312 42.361 42.059 -0.016 0.000 1.192 244 L HN 0.792 nan 8.230 nan 0.000 0.425 245 H N 4.491 123.561 119.070 0.000 0.000 2.604 245 H HA 0.522 5.079 4.556 0.001 0.000 0.306 245 H C -1.235 174.072 175.328 -0.035 0.000 1.075 245 H CA -0.336 55.778 56.048 0.110 0.000 1.357 245 H CB 1.100 31.004 29.762 0.237 0.000 1.426 245 H HN 0.693 nan 8.280 nan 0.000 0.470 246 L N 5.515 126.406 121.223 -0.553 0.000 2.313 246 L HA 0.654 4.995 4.340 0.001 0.000 0.283 246 L C -0.189 176.402 176.870 -0.466 0.000 1.013 246 L CA -0.089 54.467 54.840 -0.473 0.000 0.816 246 L CB 1.517 43.332 42.059 -0.407 0.000 1.236 246 L HN 0.806 nan 8.230 nan 0.000 0.419 247 G N 5.366 114.089 108.800 -0.128 0.000 2.481 247 G HA2 0.707 4.667 3.960 0.001 0.000 0.315 247 G HA3 0.707 4.667 3.960 0.001 0.000 0.315 247 G C -1.380 173.447 174.900 -0.122 0.000 1.231 247 G CA -0.559 44.550 45.100 0.015 0.000 0.968 247 G HN 0.590 nan 8.290 nan 0.000 0.482 248 I N 0.591 120.948 120.570 -0.355 0.000 2.498 248 I HA 0.381 4.552 4.170 0.001 0.000 0.290 248 I C -1.377 174.484 176.117 -0.425 0.000 1.032 248 I CA -0.759 60.261 61.300 -0.466 0.000 1.073 248 I CB 2.224 39.824 38.000 -0.667 0.000 1.251 248 I HN 0.355 nan 8.210 nan 0.000 0.426 249 Y N 5.865 126.088 120.300 -0.128 0.000 2.425 249 Y HA 0.641 5.192 4.550 0.001 0.000 0.344 249 Y C -0.483 175.399 175.900 -0.031 0.000 0.969 249 Y CA -0.708 57.359 58.100 -0.054 0.000 1.052 249 Y CB 1.958 40.380 38.460 -0.064 0.000 1.215 249 Y HN 0.276 nan 8.280 nan 0.000 0.451 250 L N 2.962 124.254 121.223 0.114 0.000 2.346 250 L HA 0.542 4.883 4.340 0.001 0.000 0.274 250 L C -0.436 176.477 176.870 0.071 0.000 1.007 250 L CA -1.133 53.761 54.840 0.089 0.000 0.818 250 L CB 2.206 44.316 42.059 0.086 0.000 1.284 250 L HN 0.496 nan 8.230 nan 0.000 0.424 251 K N 2.393 122.820 120.400 0.045 0.000 2.234 251 K HA 0.256 4.577 4.320 0.001 0.000 0.282 251 K C -0.721 175.883 176.600 0.007 0.000 1.039 251 K CA -0.225 56.072 56.287 0.016 0.000 0.928 251 K CB 0.907 33.409 32.500 0.004 0.000 1.039 251 K HN 0.537 nan 8.250 nan 0.000 0.470 252 E N 3.481 123.680 120.200 -0.001 0.000 2.244 252 E HA 0.300 4.651 4.350 0.001 0.000 0.260 252 E C 0.045 176.637 176.600 -0.014 0.000 0.884 252 E CA -0.205 56.188 56.400 -0.012 0.000 0.777 252 E CB 1.007 30.697 29.700 -0.016 0.000 1.197 252 E HN 0.856 nan 8.360 nan 0.000 0.416 253 G N 2.946 111.737 108.800 -0.014 0.000 2.611 253 G HA2 -0.426 3.534 3.960 0.001 0.000 0.301 253 G HA3 -0.426 3.534 3.960 0.001 0.000 0.301 253 G C 0.889 175.779 174.900 -0.016 0.000 1.233 253 G CA 0.657 45.748 45.100 -0.014 0.000 0.993 253 G HN 0.802 nan 8.290 nan 0.000 0.553 254 T N -0.890 113.653 114.554 -0.019 0.000 3.129 254 T HA 0.361 4.712 4.350 0.001 0.000 0.251 254 T C 0.736 175.415 174.700 -0.035 0.000 1.117 254 T CA 1.554 63.638 62.100 -0.026 0.000 1.034 254 T CB 0.080 68.933 68.868 -0.025 0.000 0.968 254 T HN 0.645 nan 8.240 nan 0.000 0.526 255 E N 1.629 121.812 120.200 -0.029 0.000 2.216 255 E HA 0.280 4.631 4.350 0.001 0.000 0.279 255 E C -0.477 176.108 176.600 -0.026 0.000 0.997 255 E CA -0.659 55.723 56.400 -0.031 0.000 0.817 255 E CB 0.914 30.604 29.700 -0.016 0.000 1.096 255 E HN 0.314 nan 8.360 nan 0.000 0.393 256 E N 2.718 122.890 120.200 -0.047 0.000 2.167 256 E HA 0.285 4.635 4.350 0.001 0.000 0.284 256 E C -0.383 176.287 176.600 0.117 0.000 1.016 256 E CA -0.199 56.195 56.400 -0.010 0.000 0.817 256 E CB 1.094 30.685 29.700 -0.182 0.000 1.080 256 E HN 0.395 nan 8.360 nan 0.000 0.397 257 I N 2.210 122.874 120.570 0.157 0.000 2.406 257 I HA 0.086 4.256 4.170 0.001 0.000 0.290 257 I C 0.557 176.706 176.117 0.054 0.000 0.999 257 I CA -0.746 60.630 61.300 0.126 0.000 1.124 257 I CB 1.649 39.696 38.000 0.078 0.000 1.289 257 I HN 0.339 nan 8.210 nan 0.000 0.441 258 S N 6.167 121.823 115.700 -0.073 0.000 2.564 258 S HA 0.567 5.038 4.470 0.001 0.000 0.278 258 S C -0.212 174.353 174.600 -0.059 0.000 1.333 258 S CA -0.654 57.306 58.200 -0.399 0.000 1.048 258 S CB 1.465 64.456 63.200 -0.347 0.000 0.900 258 S HN 0.523 nan 8.310 nan 0.000 0.505 259 V N -0.161 119.585 119.914 -0.280 0.000 3.001 259 V HA 0.619 4.740 4.120 0.001 0.000 0.314 259 V C -0.304 175.298 176.094 -0.819 0.000 1.099 259 V CA -1.337 60.651 62.300 -0.520 0.000 0.989 259 V CB 1.679 33.281 31.823 -0.369 0.000 1.040 259 V HN 0.871 nan 8.190 nan 0.000 0.434 260 N N 3.203 121.113 118.700 -1.317 0.000 2.438 260 N HA 0.339 5.079 4.740 0.001 0.000 0.267 260 N C -1.925 173.331 175.510 -0.425 0.000 1.222 260 N CA -1.695 50.778 53.050 -0.963 0.000 0.930 260 N CB 1.317 39.180 38.487 -1.039 0.000 1.083 260 N HN 0.535 nan 8.380 nan 0.000 0.476 261 P HA 0.011 nan 4.420 nan 0.000 0.245 261 P C 0.733 177.968 177.300 -0.107 0.000 1.206 261 P CA 0.300 63.265 63.100 -0.225 0.000 0.781 261 P CB -0.006 31.566 31.700 -0.213 0.000 0.994 262 Y N 2.417 122.676 120.300 -0.068 0.000 2.097 262 Y HA -0.160 4.391 4.550 0.001 0.000 0.282 262 Y C -0.864 175.092 175.900 0.093 0.000 1.152 262 Y CA 2.281 60.430 58.100 0.081 0.000 1.136 262 Y CB -1.735 36.818 38.460 0.154 0.000 0.975 262 Y HN 0.072 nan 8.280 nan 0.000 0.498 263 P HA -0.179 nan 4.420 nan 0.000 0.217 263 P C 1.995 179.211 177.300 -0.140 0.000 1.150 263 P CA 1.659 64.800 63.100 0.068 0.000 0.832 263 P CB -0.099 31.818 31.700 0.361 0.000 0.787 264 V N -0.665 118.915 119.914 -0.556 0.000 2.515 264 V HA -0.188 3.933 4.120 0.001 0.000 0.250 264 V C 2.101 178.097 176.094 -0.163 0.000 1.058 264 V CA 1.516 63.370 62.300 -0.743 0.000 1.064 264 V CB -1.012 30.151 31.823 -1.101 0.000 0.675 264 V HN -0.006 nan 8.190 nan 0.000 0.461 265 L N -0.601 120.536 121.223 -0.143 0.000 2.056 265 L HA -0.102 4.238 4.340 0.001 0.000 0.207 265 L C 2.865 179.831 176.870 0.160 0.000 1.078 265 L CA 1.361 56.199 54.840 -0.004 0.000 0.749 265 L CB -0.638 41.326 42.059 -0.158 0.000 0.901 265 L HN 0.196 nan 8.230 nan 0.000 0.433 266 R N -0.536 119.974 120.500 0.017 0.000 2.096 266 R HA -0.219 4.121 4.340 0.001 0.000 0.235 266 R C 2.150 178.517 176.300 0.111 0.000 1.127 266 R CA 1.584 57.704 56.100 0.034 0.000 0.968 266 R CB -1.026 29.202 30.300 -0.120 0.000 0.861 266 R HN 0.431 nan 8.270 nan 0.000 0.440 267 Y N 0.854 121.171 120.300 0.029 0.000 2.224 267 Y HA -0.117 4.433 4.550 0.001 0.000 0.289 267 Y C 1.880 177.810 175.900 0.051 0.000 1.146 267 Y CA 1.594 59.739 58.100 0.076 0.000 1.182 267 Y CB -0.126 38.453 38.460 0.200 0.000 0.983 267 Y HN 0.032 nan 8.280 nan 0.000 0.524 268 A N -0.262 122.565 122.820 0.013 0.000 2.275 268 A HA 0.049 4.370 4.320 0.001 0.000 0.212 268 A C 1.943 179.559 177.584 0.053 0.000 1.201 268 A CA 0.533 52.551 52.037 -0.031 0.000 0.843 268 A CB -0.684 18.407 19.000 0.153 0.000 0.873 268 A HN 0.619 nan 8.150 nan 0.000 0.492 269 E N 0.472 120.664 120.200 -0.013 0.000 2.338 269 E HA -0.120 4.231 4.350 0.001 0.000 0.197 269 E C 0.555 176.995 176.600 -0.266 0.000 1.007 269 E CA 0.697 56.915 56.400 -0.303 0.000 0.849 269 E CB 0.013 29.554 29.700 -0.265 0.000 0.774 269 E HN 0.516 nan 8.360 nan 0.000 0.506 270 N N -0.030 118.580 118.700 -0.150 0.000 2.322 270 N HA 0.053 4.793 4.740 0.001 0.000 0.194 270 N C -0.559 174.910 175.510 -0.068 0.000 1.126 270 N CA 0.315 53.297 53.050 -0.112 0.000 0.845 270 N CB 1.227 39.655 38.487 -0.099 0.000 0.976 270 N HN 0.014 nan 8.380 nan 0.000 0.475 271 A N 0.982 123.782 122.820 -0.035 0.000 3.232 271 A HA 0.340 4.661 4.320 0.001 0.000 0.312 271 A C 0.104 177.827 177.584 0.232 0.000 1.185 271 A CA -0.524 51.550 52.037 0.062 0.000 1.011 271 A CB -0.049 18.934 19.000 -0.028 0.000 1.096 271 A HN 0.005 nan 8.150 nan 0.000 0.543 272 R N 0.766 121.356 120.500 0.149 0.000 2.229 272 R HA 0.406 4.746 4.340 0.001 0.000 0.328 272 R C -0.283 176.065 176.300 0.081 0.000 1.009 272 R CA -0.438 55.752 56.100 0.149 0.000 0.864 272 R CB 1.618 31.964 30.300 0.076 0.000 1.085 272 R HN 0.681 nan 8.270 nan 0.000 0.453 273 I N 2.792 123.307 120.570 -0.092 0.000 2.692 273 I HA -0.032 4.139 4.170 0.001 0.000 0.284 273 I C -0.108 175.951 176.117 -0.097 0.000 1.159 273 I CA 0.318 61.451 61.300 -0.279 0.000 1.423 273 I CB 0.482 38.018 38.000 -0.774 0.000 1.380 273 I HN 0.414 nan 8.210 nan 0.000 0.580 274 K N 7.203 127.564 120.400 -0.064 0.000 2.211 274 K HA 0.430 4.751 4.320 0.001 0.000 0.275 274 K C -0.918 175.673 176.600 -0.014 0.000 1.024 274 K CA -0.544 55.735 56.287 -0.014 0.000 0.887 274 K CB 1.055 33.551 32.500 -0.007 0.000 1.084 274 K HN 0.702 nan 8.250 nan 0.000 0.463 275 C N -0.515 118.809 119.300 0.039 0.000 3.173 275 C HA 0.520 4.981 4.460 0.001 0.000 0.310 275 C C -0.476 174.583 174.990 0.116 0.000 1.306 275 C CA -1.062 57.984 59.018 0.046 0.000 1.426 275 C CB 0.512 28.255 27.740 0.004 0.000 1.800 275 C HN 0.503 nan 8.230 nan 0.000 0.470 276 V N 3.862 123.823 119.914 0.078 0.000 2.427 276 V HA 0.179 4.300 4.120 0.001 0.000 0.268 276 V C 0.490 176.678 176.094 0.156 0.000 1.046 276 V CA 0.270 62.625 62.300 0.091 0.000 0.970 276 V CB 0.407 32.255 31.823 0.042 0.000 1.001 276 V HN 0.939 nan 8.190 nan 0.000 0.476 277 Y N 3.114 123.356 120.300 -0.096 0.000 2.243 277 Y HA 0.113 4.664 4.550 0.001 0.000 0.293 277 Y C 1.748 177.579 175.900 -0.115 0.000 1.124 277 Y CA 0.917 58.916 58.100 -0.170 0.000 1.159 277 Y CB -0.272 37.975 38.460 -0.354 0.000 1.008 277 Y HN 0.725 nan 8.280 nan 0.000 0.527 278 S N 0.000 115.768 115.700 0.114 0.000 2.498 278 S HA 0.000 4.471 4.470 0.001 0.000 0.327 278 S CA 0.000 58.248 58.200 0.080 0.000 1.107 278 S CB 0.000 63.269 63.200 0.115 0.000 0.593 278 S HN 0.000 nan 8.310 nan 0.000 0.517