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 1v4w_1_C DATA FIRST_RESID 1 DATA SEQUENCE TTLSDKDKST VKALWGKISK SADAIGADAL GRMLAVYPQT KTYFSHWPDM DATA SEQUENCE SPGSGPVKAH GKKVMGGVAL AVSKIDDLTT GLGDLSELHA FKMRVDPSNF DATA SEQUENCE KILSHCILVV VAKMFPKEFT PDAHVSLDKF LASVALALAE RYR 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.699 174.700 -0.001 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 1 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 2 T N 2.592 117.146 114.554 0.001 0.000 2.933 2 T HA 0.310 4.660 4.350 -0.000 0.000 0.306 2 T C 0.455 175.165 174.700 0.016 0.000 1.045 2 T CA -0.130 61.974 62.100 0.006 0.000 1.143 2 T CB -0.262 68.609 68.868 0.004 0.000 1.003 2 T HN 0.503 nan 8.240 nan 0.000 0.540 3 L N 3.513 124.752 121.223 0.027 0.000 2.331 3 L HA 0.305 4.645 4.340 -0.000 0.000 0.278 3 L C 1.200 178.085 176.870 0.025 0.000 1.106 3 L CA -0.656 54.207 54.840 0.040 0.000 0.824 3 L CB 0.799 42.899 42.059 0.068 0.000 1.142 3 L HN 0.772 nan 8.230 nan 0.000 0.443 4 S N 0.608 116.320 115.700 0.020 0.000 2.645 4 S HA 0.140 4.610 4.470 -0.000 0.000 0.266 4 S C 0.638 175.243 174.600 0.009 0.000 1.258 4 S CA -0.788 57.419 58.200 0.011 0.000 0.990 4 S CB 1.131 64.335 63.200 0.007 0.000 0.967 4 S HN 0.600 nan 8.310 nan 0.000 0.556 5 D N 0.582 120.985 120.400 0.004 0.000 2.144 5 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 5 D C 1.753 178.051 176.300 -0.003 0.000 0.984 5 D CA 1.015 55.015 54.000 0.000 0.000 0.834 5 D CB -0.199 40.601 40.800 -0.001 0.000 0.955 5 D HN 0.594 nan 8.370 nan 0.000 0.465 6 K N 1.249 121.647 120.400 -0.003 0.000 2.057 6 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 6 K C 1.257 177.853 176.600 -0.006 0.000 1.049 6 K CA 1.200 57.483 56.287 -0.006 0.000 0.931 6 K CB -0.101 32.396 32.500 -0.005 0.000 0.714 6 K HN -0.021 nan 8.250 nan 0.000 0.440 7 D N 1.025 121.427 120.400 0.002 0.000 2.104 7 D HA -0.143 4.497 4.640 -0.000 0.000 0.194 7 D C 1.976 178.270 176.300 -0.011 0.000 0.994 7 D CA 1.297 55.302 54.000 0.009 0.000 0.830 7 D CB 0.006 40.827 40.800 0.034 0.000 0.959 7 D HN 0.309 nan 8.370 nan 0.000 0.452 8 K N 0.464 120.858 120.400 -0.010 0.000 2.057 8 K HA -0.025 4.295 4.320 -0.000 0.000 0.206 8 K C 2.352 178.920 176.600 -0.053 0.000 1.050 8 K CA 0.966 57.233 56.287 -0.034 0.000 0.935 8 K CB -0.014 32.477 32.500 -0.014 0.000 0.715 8 K HN -0.057 nan 8.250 nan 0.000 0.439 9 S N 0.459 116.140 115.700 -0.032 0.000 2.382 9 S HA -0.121 4.348 4.470 -0.000 0.000 0.228 9 S C 1.999 176.578 174.600 -0.034 0.000 1.027 9 S CA 1.626 59.809 58.200 -0.029 0.000 0.991 9 S CB -0.320 62.870 63.200 -0.018 0.000 0.823 9 S HN 0.333 nan 8.310 nan 0.000 0.469 10 T N 2.092 116.626 114.554 -0.034 0.000 2.737 10 T HA -0.034 4.316 4.350 -0.000 0.000 0.265 10 T C 1.968 176.639 174.700 -0.048 0.000 1.038 10 T CA 1.146 63.228 62.100 -0.031 0.000 1.144 10 T CB -0.396 68.460 68.868 -0.021 0.000 0.866 10 T HN 0.181 nan 8.240 nan 0.000 0.434 11 V N 1.550 121.406 119.914 -0.098 0.000 2.343 11 V HA -0.164 3.956 4.120 -0.000 0.000 0.247 11 V C 2.489 178.499 176.094 -0.140 0.000 1.051 11 V CA 1.540 63.722 62.300 -0.196 0.000 1.036 11 V CB -0.456 31.094 31.823 -0.454 0.000 0.654 11 V HN 0.462 nan 8.190 nan 0.000 0.451 12 K N 0.140 120.474 120.400 -0.110 0.000 2.057 12 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 12 K C 2.312 178.925 176.600 0.021 0.000 1.049 12 K CA 1.484 57.752 56.287 -0.032 0.000 0.931 12 K CB -0.399 32.080 32.500 -0.035 0.000 0.714 12 K HN 0.480 nan 8.250 nan 0.000 0.440 13 A N 1.537 124.352 122.820 -0.008 0.000 1.877 13 A HA -0.157 4.162 4.320 -0.000 0.000 0.216 13 A C 2.133 179.704 177.584 -0.021 0.000 1.186 13 A CA 1.135 53.164 52.037 -0.012 0.000 0.620 13 A CB -0.560 18.429 19.000 -0.018 0.000 0.822 13 A HN 0.227 nan 8.150 nan 0.000 0.443 14 L N -0.979 120.237 121.223 -0.012 0.000 2.046 14 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 14 L C 2.314 179.155 176.870 -0.047 0.000 1.077 14 L CA 2.018 56.841 54.840 -0.028 0.000 0.747 14 L CB -0.577 41.495 42.059 0.022 0.000 0.896 14 L HN 0.693 nan 8.230 nan 0.000 0.432 15 W N 0.280 121.479 121.300 -0.168 0.000 2.338 15 W HA -0.181 4.479 4.660 0.000 0.000 0.304 15 W C 1.972 178.404 176.519 -0.145 0.000 1.212 15 W CA 1.436 58.683 57.345 -0.164 0.000 1.264 15 W CB -0.437 28.926 29.460 -0.162 0.000 1.142 15 W HN 0.371 nan 8.180 nan 0.000 0.512 16 G N 0.902 109.649 108.800 -0.089 0.000 2.442 16 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.219 16 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.219 16 G C 1.612 176.361 174.900 -0.252 0.000 1.141 16 G CA 1.048 46.053 45.100 -0.158 0.000 0.763 16 G HN 0.232 nan 8.290 nan 0.000 0.554 17 K N 0.038 120.281 120.400 -0.262 0.000 2.167 17 K HA 0.114 4.434 4.320 -0.000 0.000 0.203 17 K C 2.415 178.705 176.600 -0.517 0.000 1.052 17 K CA 1.096 57.201 56.287 -0.303 0.000 0.956 17 K CB -0.030 32.321 32.500 -0.249 0.000 0.735 17 K HN 0.626 nan 8.250 nan 0.000 0.451 18 I N -1.565 118.586 120.570 -0.698 0.000 3.645 18 I HA -0.001 4.169 4.170 -0.000 0.000 0.300 18 I C 2.027 177.702 176.117 -0.736 0.000 1.260 18 I CA 0.341 61.093 61.300 -0.913 0.000 1.365 18 I CB -0.037 37.393 38.000 -0.951 0.000 1.077 18 I HN -0.103 nan 8.210 nan 0.000 0.439 19 S N 1.584 116.696 115.700 -0.980 0.000 2.419 19 S HA -0.203 4.267 4.470 -0.000 0.000 0.235 19 S C 1.951 176.262 174.600 -0.481 0.000 1.019 19 S CA 1.272 58.808 58.200 -1.107 0.000 0.982 19 S CB -0.577 61.883 63.200 -1.233 0.000 0.789 19 S HN 0.526 nan 8.310 nan 0.000 0.490 20 K N 0.944 121.157 120.400 -0.313 0.000 2.360 20 K HA 0.135 4.455 4.320 -0.000 0.000 0.201 20 K C 1.010 177.563 176.600 -0.079 0.000 1.046 20 K CA 1.094 57.293 56.287 -0.146 0.000 0.945 20 K CB -0.058 32.386 32.500 -0.092 0.000 0.750 20 K HN 0.387 nan 8.250 nan 0.000 0.464 21 S N -0.402 115.257 115.700 -0.068 0.000 2.602 21 S HA 0.208 4.678 4.470 -0.000 0.000 0.240 21 S C 1.143 175.742 174.600 -0.001 0.000 0.992 21 S CA 0.049 58.263 58.200 0.024 0.000 0.971 21 S CB 1.004 64.321 63.200 0.195 0.000 0.855 21 S HN 0.333 nan 8.310 nan 0.000 0.481 22 A N 2.453 125.227 122.820 -0.076 0.000 1.908 22 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 22 A C 1.759 179.375 177.584 0.053 0.000 1.181 22 A CA 1.894 53.925 52.037 -0.011 0.000 0.627 22 A CB -0.551 18.461 19.000 0.020 0.000 0.818 22 A HN 0.352 nan 8.150 nan 0.000 0.445 23 D N 0.051 120.471 120.400 0.032 0.000 2.123 23 D HA -0.077 4.563 4.640 -0.000 0.000 0.196 23 D C 2.205 178.520 176.300 0.024 0.000 0.992 23 D CA 1.683 55.701 54.000 0.030 0.000 0.833 23 D CB -0.472 40.337 40.800 0.016 0.000 0.954 23 D HN 0.452 nan 8.370 nan 0.000 0.455 24 A N 0.405 123.236 122.820 0.019 0.000 1.898 24 A HA -0.097 4.222 4.320 -0.000 0.000 0.216 24 A C 2.366 179.963 177.584 0.022 0.000 1.181 24 A CA 0.780 52.824 52.037 0.011 0.000 0.620 24 A CB -0.671 18.329 19.000 0.000 0.000 0.819 24 A HN 0.184 nan 8.150 nan 0.000 0.442 25 I N -0.216 120.381 120.570 0.045 0.000 2.163 25 I HA -0.228 3.942 4.170 -0.000 0.000 0.243 25 I C 2.726 178.873 176.117 0.049 0.000 1.085 25 I CA 1.224 62.557 61.300 0.055 0.000 1.347 25 I CB -0.651 37.404 38.000 0.091 0.000 1.044 25 I HN 0.400 nan 8.210 nan 0.000 0.408 26 G N 0.386 109.221 108.800 0.058 0.000 2.440 26 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 26 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 26 G C 1.834 176.758 174.900 0.039 0.000 1.154 26 G CA 0.888 46.018 45.100 0.051 0.000 0.767 26 G HN 0.505 nan 8.290 nan 0.000 0.552 27 A N 0.481 123.318 122.820 0.029 0.000 1.930 27 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 27 A C 2.110 179.708 177.584 0.023 0.000 1.175 27 A CA 2.116 54.166 52.037 0.023 0.000 0.627 27 A CB -0.416 18.587 19.000 0.006 0.000 0.815 27 A HN 0.330 nan 8.150 nan 0.000 0.443 28 D N -0.219 120.191 120.400 0.016 0.000 2.123 28 D HA 0.025 4.665 4.640 -0.000 0.000 0.200 28 D C 2.121 178.434 176.300 0.021 0.000 0.976 28 D CA 1.453 55.459 54.000 0.010 0.000 0.831 28 D CB -0.211 40.585 40.800 -0.006 0.000 0.974 28 D HN 0.297 nan 8.370 nan 0.000 0.469 29 A N 0.557 123.393 122.820 0.027 0.000 1.898 29 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 29 A C 2.214 179.835 177.584 0.062 0.000 1.181 29 A CA 0.763 52.821 52.037 0.035 0.000 0.620 29 A CB -0.622 18.398 19.000 0.033 0.000 0.819 29 A HN 0.311 nan 8.150 nan 0.000 0.442 30 L N -0.448 120.815 121.223 0.065 0.000 2.056 30 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 30 L C 2.669 179.577 176.870 0.063 0.000 1.078 30 L CA 2.075 56.962 54.840 0.078 0.000 0.749 30 L CB -1.807 40.315 42.059 0.104 0.000 0.901 30 L HN 0.450 nan 8.230 nan 0.000 0.433 31 G N -0.454 108.379 108.800 0.055 0.000 2.440 31 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 31 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 31 G C 1.784 176.717 174.900 0.056 0.000 1.154 31 G CA 0.575 45.704 45.100 0.048 0.000 0.767 31 G HN 0.322 nan 8.290 nan 0.000 0.552 32 R N -0.650 119.887 120.500 0.062 0.000 2.096 32 R HA 0.096 4.436 4.340 -0.000 0.000 0.235 32 R C 2.579 178.972 176.300 0.154 0.000 1.127 32 R CA 1.338 57.487 56.100 0.082 0.000 0.968 32 R CB -0.390 29.953 30.300 0.071 0.000 0.861 32 R HN 0.424 nan 8.270 nan 0.000 0.440 33 M N 0.434 120.140 119.600 0.178 0.000 2.080 33 M HA -0.187 4.292 4.480 -0.000 0.000 0.260 33 M C 1.474 177.919 176.300 0.242 0.000 1.068 33 M CA 1.620 57.081 55.300 0.267 0.000 1.109 33 M CB 0.050 32.758 32.600 0.181 0.000 1.342 33 M HN 0.101 nan 8.290 nan 0.000 0.405 34 L N 0.492 121.795 121.223 0.134 0.000 2.093 34 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 34 L C 2.775 179.700 176.870 0.092 0.000 1.085 34 L CA 2.101 57.003 54.840 0.103 0.000 0.755 34 L CB -1.876 40.205 42.059 0.036 0.000 0.904 34 L HN 0.420 nan 8.230 nan 0.000 0.435 35 A N -1.547 121.313 122.820 0.068 0.000 1.935 35 A HA -0.027 4.293 4.320 -0.000 0.000 0.214 35 A C 2.292 179.865 177.584 -0.019 0.000 1.178 35 A CA 1.225 53.278 52.037 0.027 0.000 0.640 35 A CB -0.436 18.573 19.000 0.016 0.000 0.825 35 A HN 0.190 nan 8.150 nan 0.000 0.447 36 V N -1.954 117.932 119.914 -0.047 0.000 2.649 36 V HA -0.058 4.061 4.120 -0.000 0.000 0.248 36 V C 0.398 176.188 176.094 -0.507 0.000 1.054 36 V CA 0.928 63.056 62.300 -0.286 0.000 1.073 36 V CB -0.685 30.931 31.823 -0.345 0.000 0.699 36 V HN 0.596 nan 8.190 nan 0.000 0.463 37 Y N 0.399 120.737 120.300 0.063 0.000 2.658 37 Y HA 0.385 4.935 4.550 -0.000 0.000 0.362 37 Y C -1.804 174.136 175.900 0.067 0.000 1.017 37 Y CA -2.460 55.679 58.100 0.064 0.000 1.134 37 Y CB 0.612 39.118 38.460 0.077 0.000 1.144 37 Y HN 0.158 nan 8.280 nan 0.000 0.655 38 P HA -0.204 nan 4.420 nan 0.000 0.228 38 P C 1.212 178.577 177.300 0.107 0.000 1.151 38 P CA 1.107 64.267 63.100 0.100 0.000 0.770 38 P CB 0.368 32.098 31.700 0.049 0.000 0.786 39 Q N 0.700 120.573 119.800 0.121 0.000 2.248 39 Q HA -0.158 4.182 4.340 -0.000 0.000 0.208 39 Q C 1.478 177.557 176.000 0.132 0.000 0.984 39 Q CA 2.445 58.308 55.803 0.100 0.000 0.875 39 Q CB -2.091 26.708 28.738 0.102 0.000 0.910 39 Q HN 0.325 nan 8.270 nan 0.000 0.433 40 T N -1.700 112.978 114.554 0.207 0.000 3.055 40 T HA 0.055 4.405 4.350 -0.000 0.000 0.265 40 T C 1.553 176.470 174.700 0.362 0.000 1.111 40 T CA 0.677 62.962 62.100 0.309 0.000 1.118 40 T CB -0.013 69.043 68.868 0.313 0.000 0.909 40 T HN 0.322 nan 8.240 nan 0.000 0.501 41 K N 1.464 122.004 120.400 0.233 0.000 2.360 41 K HA -0.078 4.241 4.320 -0.000 0.000 0.201 41 K C 2.509 179.172 176.600 0.105 0.000 1.046 41 K CA 1.580 57.996 56.287 0.215 0.000 0.945 41 K CB -0.470 32.096 32.500 0.110 0.000 0.750 41 K HN 0.686 nan 8.250 nan 0.000 0.464 42 T N -1.758 112.774 114.554 -0.037 0.000 2.929 42 T HA -0.168 4.182 4.350 -0.000 0.000 0.271 42 T C 1.434 175.868 174.700 -0.443 0.000 1.085 42 T CA 0.960 62.906 62.100 -0.257 0.000 1.125 42 T CB -0.316 68.318 68.868 -0.390 0.000 0.874 42 T HN 0.202 nan 8.240 nan 0.000 0.494 43 Y N -0.173 119.951 120.300 -0.294 0.000 2.490 43 Y HA 0.422 4.972 4.550 -0.000 0.000 0.281 43 Y C 0.845 176.221 175.900 -0.873 0.000 1.174 43 Y CA -0.704 57.025 58.100 -0.619 0.000 1.295 43 Y CB -0.050 37.877 38.460 -0.889 0.000 1.062 43 Y HN 0.276 nan 8.280 nan 0.000 0.522 44 F N -1.963 117.859 119.950 -0.213 0.000 2.735 44 F HA 0.137 4.664 4.527 -0.000 0.000 0.308 44 F C 1.868 177.391 175.800 -0.462 0.000 1.112 44 F CA -0.162 57.429 58.000 -0.682 0.000 1.235 44 F CB 0.042 38.402 39.000 -1.067 0.000 1.027 44 F HN -0.078 nan 8.300 nan 0.000 0.528 45 S N -0.404 115.283 115.700 -0.021 0.000 2.469 45 S HA -0.228 4.242 4.470 -0.000 0.000 0.238 45 S C 1.834 176.492 174.600 0.097 0.000 0.998 45 S CA 1.446 59.668 58.200 0.036 0.000 0.957 45 S CB -0.822 62.391 63.200 0.022 0.000 0.764 45 S HN 0.598 nan 8.310 nan 0.000 0.514 46 H N -1.732 117.351 119.070 0.021 0.000 2.547 46 H HA 0.140 4.696 4.556 -0.000 0.000 0.272 46 H C -0.122 175.375 175.328 0.282 0.000 0.989 46 H CA -0.316 55.801 56.048 0.114 0.000 1.214 46 H CB -0.823 28.997 29.762 0.096 0.000 1.389 46 H HN 0.422 nan 8.280 nan 0.000 0.577 47 W N 3.259 124.364 121.300 -0.324 0.000 2.202 47 W HA 0.225 4.885 4.660 -0.000 0.000 0.332 47 W C -1.275 175.205 176.519 -0.065 0.000 1.263 47 W CA -2.474 54.752 57.345 -0.199 0.000 1.223 47 W CB 0.407 29.759 29.460 -0.180 0.000 1.128 47 W HN 0.106 nan 8.180 nan 0.000 0.573 48 P HA -0.073 nan 4.420 nan 0.000 0.225 48 P C -0.125 177.226 177.300 0.086 0.000 1.156 48 P CA 1.309 64.463 63.100 0.090 0.000 0.787 48 P CB 0.763 32.485 31.700 0.036 0.000 0.802 49 D N -1.160 119.305 120.400 0.108 0.000 2.927 49 D HA 0.322 4.962 4.640 -0.000 0.000 0.219 49 D C -0.160 176.241 176.300 0.168 0.000 1.248 49 D CA -0.430 53.625 54.000 0.091 0.000 0.861 49 D CB 1.446 42.261 40.800 0.026 0.000 1.677 49 D HN -0.253 nan 8.370 nan 0.000 0.511 50 M N 0.886 120.581 119.600 0.157 0.000 2.347 50 M HA 0.096 4.575 4.480 -0.000 0.000 0.324 50 M C 0.416 176.781 176.300 0.108 0.000 1.028 50 M CA -0.255 55.163 55.300 0.196 0.000 0.988 50 M CB 0.681 33.376 32.600 0.157 0.000 1.528 50 M HN 0.364 nan 8.290 nan 0.000 0.550 51 S N 0.478 116.219 115.700 0.068 0.000 2.603 51 S HA 0.432 4.901 4.470 -0.000 0.000 0.268 51 S C -2.624 171.995 174.600 0.031 0.000 1.317 51 S CA -1.288 56.937 58.200 0.041 0.000 1.012 51 S CB -0.032 63.185 63.200 0.027 0.000 0.926 51 S HN -0.038 nan 8.310 nan 0.000 0.539 52 P HA 0.245 nan 4.420 nan 0.000 0.265 52 P C 1.081 178.383 177.300 0.003 0.000 1.193 52 P CA 1.258 64.367 63.100 0.015 0.000 0.765 52 P CB 0.095 31.802 31.700 0.011 0.000 0.823 53 G N 1.611 110.409 108.800 -0.003 0.000 2.179 53 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.260 53 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.260 53 G C 0.416 175.301 174.900 -0.024 0.000 0.977 53 G CA 0.366 45.457 45.100 -0.014 0.000 0.641 53 G HN 0.814 nan 8.290 nan 0.000 0.533 54 S N -0.127 115.557 115.700 -0.026 0.000 2.614 54 S HA 0.590 5.060 4.470 -0.000 0.000 0.265 54 S C 1.864 176.413 174.600 -0.084 0.000 1.303 54 S CA 0.551 58.724 58.200 -0.044 0.000 1.000 54 S CB 1.417 64.598 63.200 -0.031 0.000 0.935 54 S HN 1.481 nan 8.310 nan 0.000 0.551 55 G N 1.528 110.269 108.800 -0.099 0.000 2.514 55 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.217 55 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.217 55 G C -0.995 173.770 174.900 -0.226 0.000 1.198 55 G CA 0.967 45.989 45.100 -0.130 0.000 0.780 55 G HN 0.675 nan 8.290 nan 0.000 0.565 56 P HA -0.014 nan 4.420 nan 0.000 0.217 56 P C 2.072 178.932 177.300 -0.733 0.000 1.150 56 P CA 0.645 63.292 63.100 -0.754 0.000 0.832 56 P CB -0.085 30.971 31.700 -1.073 0.000 0.787 57 V N 0.087 119.778 119.914 -0.371 0.000 2.379 57 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 57 V C 2.319 178.373 176.094 -0.067 0.000 1.044 57 V CA 1.711 63.934 62.300 -0.127 0.000 1.036 57 V CB -0.925 30.900 31.823 0.003 0.000 0.664 57 V HN 0.124 nan 8.190 nan 0.000 0.453 58 K N 0.221 120.570 120.400 -0.086 0.000 2.026 58 K HA -0.150 4.169 4.320 -0.000 0.000 0.208 58 K C 2.310 178.884 176.600 -0.043 0.000 1.048 58 K CA 1.564 57.822 56.287 -0.049 0.000 0.929 58 K CB -0.412 32.057 32.500 -0.051 0.000 0.713 58 K HN 0.468 nan 8.250 nan 0.000 0.439 59 A N 0.683 123.453 122.820 -0.084 0.000 1.898 59 A HA -0.211 4.108 4.320 -0.000 0.000 0.216 59 A C 1.945 179.544 177.584 0.025 0.000 1.181 59 A CA 1.764 53.772 52.037 -0.048 0.000 0.620 59 A CB -0.694 18.248 19.000 -0.096 0.000 0.819 59 A HN 0.347 nan 8.150 nan 0.000 0.442 60 H N -0.401 118.619 119.070 -0.083 0.000 2.428 60 H HA 0.060 4.616 4.556 -0.000 0.000 0.296 60 H C 2.156 177.550 175.328 0.111 0.000 1.062 60 H CA 1.354 57.452 56.048 0.083 0.000 1.350 60 H CB -0.539 29.380 29.762 0.263 0.000 1.403 60 H HN 0.344 nan 8.280 nan 0.000 0.533 61 G N 0.761 109.582 108.800 0.036 0.000 2.469 61 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.219 61 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.219 61 G C 1.653 176.543 174.900 -0.016 0.000 1.150 61 G CA 1.337 46.438 45.100 0.000 0.000 0.763 61 G HN 0.615 nan 8.290 nan 0.000 0.561 62 K N 0.545 120.943 120.400 -0.003 0.000 2.097 62 K HA 0.092 4.411 4.320 -0.000 0.000 0.205 62 K C 2.211 178.816 176.600 0.008 0.000 1.050 62 K CA 1.340 57.636 56.287 0.015 0.000 0.938 62 K CB -0.201 32.312 32.500 0.021 0.000 0.718 62 K HN 0.205 nan 8.250 nan 0.000 0.442 63 K N 0.834 121.217 120.400 -0.027 0.000 2.057 63 K HA -0.052 4.267 4.320 -0.000 0.000 0.206 63 K C 2.094 178.660 176.600 -0.056 0.000 1.050 63 K CA 1.381 57.654 56.287 -0.023 0.000 0.935 63 K CB -0.203 32.299 32.500 0.003 0.000 0.715 63 K HN -0.007 nan 8.250 nan 0.000 0.439 64 V N 1.417 121.239 119.914 -0.154 0.000 2.343 64 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 64 V C 2.265 178.353 176.094 -0.010 0.000 1.051 64 V CA 1.467 63.712 62.300 -0.092 0.000 1.036 64 V CB -0.297 31.461 31.823 -0.109 0.000 0.654 64 V HN 0.355 nan 8.190 nan 0.000 0.451 65 M N 0.302 119.921 119.600 0.031 0.000 2.394 65 M HA 0.004 4.484 4.480 -0.000 0.000 0.264 65 M C 2.246 178.616 176.300 0.117 0.000 1.073 65 M CA 1.548 56.916 55.300 0.113 0.000 1.111 65 M CB -1.783 30.925 32.600 0.180 0.000 1.401 65 M HN 0.422 nan 8.290 nan 0.000 0.448 66 G N -0.180 108.666 108.800 0.077 0.000 2.432 66 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.219 66 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.219 66 G C 1.580 176.490 174.900 0.017 0.000 1.135 66 G CA 0.973 46.113 45.100 0.067 0.000 0.767 66 G HN 0.541 nan 8.290 nan 0.000 0.550 67 G N 0.351 109.149 108.800 -0.002 0.000 2.403 67 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.216 67 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.216 67 G C 1.739 176.587 174.900 -0.087 0.000 1.154 67 G CA 1.065 46.143 45.100 -0.036 0.000 0.784 67 G HN 0.300 nan 8.290 nan 0.000 0.538 68 V N 1.594 121.454 119.914 -0.091 0.000 2.407 68 V HA -0.123 3.997 4.120 -0.000 0.000 0.248 68 V C 3.309 179.188 176.094 -0.359 0.000 1.055 68 V CA 1.908 64.117 62.300 -0.153 0.000 1.049 68 V CB -0.778 30.998 31.823 -0.079 0.000 0.662 68 V HN 0.460 nan 8.190 nan 0.000 0.455 69 A N 0.027 122.637 122.820 -0.351 0.000 1.902 69 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 69 A C 2.178 179.606 177.584 -0.260 0.000 1.181 69 A CA 2.141 53.922 52.037 -0.425 0.000 0.623 69 A CB -0.589 18.448 19.000 0.063 0.000 0.818 69 A HN 0.472 nan 8.150 nan 0.000 0.443 70 L N -0.150 120.996 121.223 -0.127 0.000 2.012 70 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 70 L C 2.636 179.453 176.870 -0.088 0.000 1.073 70 L CA 2.346 57.138 54.840 -0.079 0.000 0.748 70 L CB -0.765 41.267 42.059 -0.044 0.000 0.891 70 L HN 0.334 nan 8.230 nan 0.000 0.431 71 A N -1.121 121.644 122.820 -0.092 0.000 1.940 71 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 71 A C 2.250 179.876 177.584 0.071 0.000 1.176 71 A CA 2.028 54.056 52.037 -0.017 0.000 0.631 71 A CB -1.110 17.860 19.000 -0.050 0.000 0.814 71 A HN 0.343 nan 8.150 nan 0.000 0.446 72 V N -0.267 119.586 119.914 -0.101 0.000 2.358 72 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 72 V C 2.735 178.733 176.094 -0.159 0.000 1.047 72 V CA 2.210 64.346 62.300 -0.273 0.000 1.035 72 V CB -0.793 30.599 31.823 -0.719 0.000 0.658 72 V HN 0.553 nan 8.190 nan 0.000 0.452 73 S N -0.338 115.281 115.700 -0.135 0.000 2.400 73 S HA -0.138 4.332 4.470 -0.000 0.000 0.232 73 S C 1.561 176.142 174.600 -0.032 0.000 1.025 73 S CA 1.177 59.340 58.200 -0.062 0.000 0.993 73 S CB -0.170 63.005 63.200 -0.042 0.000 0.808 73 S HN 0.480 nan 8.310 nan 0.000 0.478 74 K N 0.892 121.278 120.400 -0.023 0.000 2.498 74 K HA 0.352 4.672 4.320 -0.000 0.000 0.207 74 K C 1.109 177.717 176.600 0.014 0.000 1.033 74 K CA -0.154 56.128 56.287 -0.008 0.000 1.138 74 K CB -0.188 32.303 32.500 -0.015 0.000 0.860 74 K HN 0.347 nan 8.250 nan 0.000 0.490 75 I N 1.396 121.984 120.570 0.031 0.000 2.399 75 I HA -0.284 3.886 4.170 -0.000 0.000 0.254 75 I C 0.860 177.004 176.117 0.046 0.000 1.146 75 I CA 1.502 62.849 61.300 0.078 0.000 1.412 75 I CB 0.299 38.330 38.000 0.052 0.000 1.076 75 I HN 0.134 nan 8.210 nan 0.000 0.432 76 D N 0.082 120.493 120.400 0.019 0.000 2.317 76 D HA -0.072 4.567 4.640 -0.000 0.000 0.211 76 D C 0.264 176.569 176.300 0.008 0.000 0.966 76 D CA 0.849 54.856 54.000 0.012 0.000 0.876 76 D CB 0.067 40.870 40.800 0.005 0.000 0.927 76 D HN 0.322 nan 8.370 nan 0.000 0.519 77 D N 0.360 120.762 120.400 0.004 0.000 2.668 77 D HA 0.043 4.683 4.640 -0.000 0.000 0.247 77 D C 0.844 177.136 176.300 -0.012 0.000 1.268 77 D CA -0.377 53.621 54.000 -0.004 0.000 0.842 77 D CB 0.359 41.157 40.800 -0.003 0.000 1.399 77 D HN -0.270 nan 8.370 nan 0.000 0.530 78 L N 1.261 122.472 121.223 -0.021 0.000 2.141 78 L HA -0.025 4.315 4.340 -0.000 0.000 0.209 78 L C 2.203 179.040 176.870 -0.054 0.000 1.094 78 L CA 1.549 56.360 54.840 -0.049 0.000 0.763 78 L CB -1.090 40.920 42.059 -0.082 0.000 0.908 78 L HN 0.339 nan 8.230 nan 0.000 0.437 79 T N -1.050 113.480 114.554 -0.040 0.000 2.622 79 T HA -0.204 4.145 4.350 -0.000 0.000 0.266 79 T C 1.806 176.495 174.700 -0.019 0.000 1.047 79 T CA 2.178 64.260 62.100 -0.030 0.000 1.159 79 T CB -0.435 68.422 68.868 -0.017 0.000 0.863 79 T HN 0.329 nan 8.240 nan 0.000 0.422 80 T N 1.117 115.664 114.554 -0.012 0.000 2.777 80 T HA 0.001 4.351 4.350 -0.000 0.000 0.266 80 T C 2.300 176.995 174.700 -0.008 0.000 1.040 80 T CA 1.229 63.326 62.100 -0.005 0.000 1.141 80 T CB -0.924 67.943 68.868 -0.002 0.000 0.868 80 T HN 0.522 nan 8.240 nan 0.000 0.444 81 G N 1.232 110.022 108.800 -0.016 0.000 2.442 81 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.219 81 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.219 81 G C 1.169 176.053 174.900 -0.027 0.000 1.141 81 G CA 0.473 45.561 45.100 -0.020 0.000 0.763 81 G HN 0.485 nan 8.290 nan 0.000 0.554 82 L N 1.179 122.377 121.223 -0.041 0.000 2.700 82 L HA 0.260 4.600 4.340 -0.000 0.000 0.234 82 L C 2.636 179.493 176.870 -0.023 0.000 1.156 82 L CA 0.049 54.858 54.840 -0.051 0.000 0.946 82 L CB 0.340 42.334 42.059 -0.108 0.000 1.216 82 L HN 0.260 nan 8.230 nan 0.000 0.493 83 G N 0.457 109.254 108.800 -0.004 0.000 2.476 83 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.218 83 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.218 83 G C 1.131 176.055 174.900 0.039 0.000 1.164 83 G CA 1.193 46.305 45.100 0.019 0.000 0.768 83 G HN 0.351 nan 8.290 nan 0.000 0.560 84 D N -0.358 120.063 120.400 0.036 0.000 2.117 84 D HA -0.083 4.557 4.640 -0.000 0.000 0.197 84 D C 2.354 178.696 176.300 0.071 0.000 0.987 84 D CA 0.479 54.509 54.000 0.051 0.000 0.829 84 D CB -0.204 40.620 40.800 0.041 0.000 0.961 84 D HN 0.127 nan 8.370 nan 0.000 0.460 85 L N 0.047 121.311 121.223 0.069 0.000 2.141 85 L HA -0.020 4.320 4.340 -0.000 0.000 0.209 85 L C 2.414 179.400 176.870 0.193 0.000 1.094 85 L CA 1.167 56.089 54.840 0.136 0.000 0.763 85 L CB -1.188 40.915 42.059 0.073 0.000 0.908 85 L HN 0.034 nan 8.230 nan 0.000 0.437 86 S N -0.956 114.793 115.700 0.081 0.000 2.356 86 S HA -0.220 4.250 4.470 -0.000 0.000 0.223 86 S C 2.015 176.640 174.600 0.042 0.000 1.032 86 S CA 1.410 59.659 58.200 0.081 0.000 1.005 86 S CB -0.134 63.095 63.200 0.047 0.000 0.867 86 S HN 0.487 nan 8.310 nan 0.000 0.449 87 E N -0.061 120.179 120.200 0.066 0.000 2.085 87 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 87 E C 1.979 178.624 176.600 0.076 0.000 0.994 87 E CA 1.094 57.565 56.400 0.118 0.000 0.801 87 E CB -0.091 29.718 29.700 0.182 0.000 0.743 87 E HN 0.347 nan 8.360 nan 0.000 0.453 88 L N 0.344 121.604 121.223 0.061 0.000 2.017 88 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 88 L C 2.160 178.955 176.870 -0.125 0.000 1.073 88 L CA 1.905 56.737 54.840 -0.014 0.000 0.745 88 L CB -1.418 40.620 42.059 -0.035 0.000 0.894 88 L HN 0.250 nan 8.230 nan 0.000 0.432 89 H N -0.914 118.127 119.070 -0.049 0.000 2.389 89 H HA -0.003 4.553 4.556 -0.000 0.000 0.299 89 H C 2.101 177.204 175.328 -0.375 0.000 1.081 89 H CA 1.398 57.424 56.048 -0.037 0.000 1.345 89 H CB -0.032 29.859 29.762 0.216 0.000 1.393 89 H HN 0.351 nan 8.280 nan 0.000 0.520 90 A N -0.185 122.213 122.820 -0.704 0.000 1.929 90 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 90 A C 1.266 178.219 177.584 -1.052 0.000 1.176 90 A CA 1.404 52.468 52.037 -1.622 0.000 0.628 90 A CB -0.235 17.670 19.000 -1.824 0.000 0.816 90 A HN 0.338 nan 8.150 nan 0.000 0.444 91 F N -1.617 118.177 119.950 -0.260 0.000 2.740 91 F HA 0.311 4.838 4.527 -0.000 0.000 0.304 91 F C 1.855 177.584 175.800 -0.118 0.000 1.098 91 F CA 0.524 58.427 58.000 -0.162 0.000 1.258 91 F CB 0.270 39.199 39.000 -0.118 0.000 1.061 91 F HN 0.145 nan 8.300 nan 0.000 0.598 92 K N 0.018 120.430 120.400 0.021 0.000 2.157 92 K HA 0.090 4.410 4.320 -0.000 0.000 0.207 92 K C 1.709 178.272 176.600 -0.062 0.000 1.030 92 K CA 0.759 57.036 56.287 -0.017 0.000 0.965 92 K CB 0.022 32.502 32.500 -0.033 0.000 0.877 92 K HN -0.050 nan 8.250 nan 0.000 0.460 93 M N 0.941 120.474 119.600 -0.112 0.000 2.288 93 M HA 0.123 4.603 4.480 -0.000 0.000 0.266 93 M C -0.158 176.118 176.300 -0.040 0.000 1.072 93 M CA 0.830 56.066 55.300 -0.106 0.000 1.132 93 M CB 0.187 32.677 32.600 -0.184 0.000 1.386 93 M HN 0.086 nan 8.290 nan 0.000 0.432 94 R N 0.214 120.672 120.500 -0.071 0.000 3.264 94 R HA -0.123 4.217 4.340 -0.000 0.000 0.251 94 R C -1.145 175.218 176.300 0.105 0.000 0.971 94 R CA -0.084 56.003 56.100 -0.022 0.000 0.658 94 R CB -2.652 27.653 30.300 0.010 0.000 1.095 94 R HN 0.184 nan 8.270 nan 0.000 0.443 95 V N 1.466 121.405 119.914 0.042 0.000 2.488 95 V HA 0.009 4.129 4.120 -0.000 0.000 0.277 95 V C 1.025 177.051 176.094 -0.113 0.000 1.046 95 V CA -0.311 61.826 62.300 -0.272 0.000 0.986 95 V CB 1.370 32.952 31.823 -0.402 0.000 0.989 95 V HN 0.194 nan 8.190 nan 0.000 0.475 96 D N 7.362 127.708 120.400 -0.090 0.000 2.472 96 D HA 0.031 4.671 4.640 -0.000 0.000 0.248 96 D C -1.552 174.446 176.300 -0.502 0.000 1.174 96 D CA -1.444 52.459 54.000 -0.163 0.000 0.883 96 D CB 1.684 42.471 40.800 -0.023 0.000 1.149 96 D HN 0.248 nan 8.370 nan 0.000 0.488 97 P HA -0.145 nan 4.420 nan 0.000 0.221 97 P C 1.381 178.321 177.300 -0.599 0.000 1.145 97 P CA 1.103 63.674 63.100 -0.882 0.000 0.795 97 P CB 0.039 31.398 31.700 -0.567 0.000 0.775 98 S N -0.699 114.785 115.700 -0.360 0.000 2.420 98 S HA -0.243 4.227 4.470 -0.000 0.000 0.237 98 S C 1.684 176.147 174.600 -0.227 0.000 1.023 98 S CA 1.763 59.830 58.200 -0.222 0.000 0.991 98 S CB -1.628 61.489 63.200 -0.139 0.000 0.792 98 S HN 0.219 nan 8.310 nan 0.000 0.488 99 N N 0.881 119.375 118.700 -0.342 0.000 2.396 99 N HA 0.175 4.915 4.740 -0.000 0.000 0.180 99 N C 1.211 176.629 175.510 -0.153 0.000 1.028 99 N CA 1.152 54.056 53.050 -0.243 0.000 0.893 99 N CB -0.453 37.882 38.487 -0.253 0.000 0.967 99 N HN 0.541 nan 8.380 nan 0.000 0.440 100 F N 1.372 121.256 119.950 -0.111 0.000 2.216 100 F HA -0.100 4.427 4.527 -0.000 0.000 0.300 100 F C 1.961 177.707 175.800 -0.091 0.000 1.085 100 F CA 0.333 58.266 58.000 -0.112 0.000 1.326 100 F CB 0.019 38.926 39.000 -0.155 0.000 1.027 100 F HN 0.003 nan 8.300 nan 0.000 0.497 101 K N 0.780 121.220 120.400 0.068 0.000 2.148 101 K HA -0.070 4.250 4.320 -0.000 0.000 0.204 101 K C 1.827 178.417 176.600 -0.016 0.000 1.050 101 K CA 1.104 57.403 56.287 0.020 0.000 0.942 101 K CB -0.870 31.618 32.500 -0.020 0.000 0.724 101 K HN 0.374 nan 8.250 nan 0.000 0.446 102 I N 0.894 121.413 120.570 -0.086 0.000 2.202 102 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 102 I C 2.309 178.385 176.117 -0.067 0.000 1.091 102 I CA 0.655 61.830 61.300 -0.209 0.000 1.368 102 I CB -0.305 37.500 38.000 -0.324 0.000 1.058 102 I HN -0.011 nan 8.210 nan 0.000 0.410 103 L N 0.520 121.755 121.223 0.020 0.000 2.083 103 L HA -0.155 4.184 4.340 -0.000 0.000 0.209 103 L C 2.579 179.485 176.870 0.061 0.000 1.083 103 L CA 1.786 56.669 54.840 0.070 0.000 0.752 103 L CB -0.644 41.487 42.059 0.119 0.000 0.899 103 L HN 0.080 nan 8.230 nan 0.000 0.433 104 S N -1.206 114.533 115.700 0.064 0.000 2.359 104 S HA -0.277 4.193 4.470 -0.000 0.000 0.224 104 S C 1.966 176.618 174.600 0.087 0.000 1.035 104 S CA 1.421 59.660 58.200 0.065 0.000 1.018 104 S CB -0.727 62.510 63.200 0.062 0.000 0.876 104 S HN 0.687 nan 8.310 nan 0.000 0.448 105 H N 0.305 119.382 119.070 0.011 0.000 2.319 105 H HA -0.131 4.425 4.556 -0.000 0.000 0.299 105 H C 2.120 177.469 175.328 0.035 0.000 1.092 105 H CA 1.871 57.936 56.048 0.027 0.000 1.302 105 H CB -0.373 29.387 29.762 -0.003 0.000 1.373 105 H HN 0.408 nan 8.280 nan 0.000 0.497 106 C N 0.859 120.126 119.300 -0.056 0.000 2.425 106 C HA -0.124 4.336 4.460 -0.000 0.000 0.277 106 C C 2.924 177.856 174.990 -0.096 0.000 1.280 106 C CA 0.842 59.814 59.018 -0.077 0.000 1.744 106 C CB -1.142 26.637 27.740 0.065 0.000 1.989 106 C HN 0.755 nan 8.230 nan 0.000 0.491 107 I N 0.377 120.920 120.570 -0.046 0.000 2.226 107 I HA -0.161 4.009 4.170 -0.000 0.000 0.245 107 I C 2.160 178.199 176.117 -0.130 0.000 1.100 107 I CA 1.958 63.233 61.300 -0.042 0.000 1.374 107 I CB -0.627 37.389 38.000 0.025 0.000 1.057 107 I HN 0.255 nan 8.210 nan 0.000 0.413 108 L N 0.144 121.270 121.223 -0.162 0.000 2.046 108 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 108 L C 2.723 179.320 176.870 -0.455 0.000 1.077 108 L CA 1.225 55.879 54.840 -0.309 0.000 0.747 108 L CB -0.776 41.200 42.059 -0.139 0.000 0.896 108 L HN 0.209 nan 8.230 nan 0.000 0.432 109 V N -0.690 119.009 119.914 -0.359 0.000 2.343 109 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 109 V C 2.378 178.336 176.094 -0.228 0.000 1.051 109 V CA 1.460 63.587 62.300 -0.288 0.000 1.036 109 V CB -0.164 31.490 31.823 -0.280 0.000 0.654 109 V HN 0.205 nan 8.190 nan 0.000 0.451 110 V N -0.651 119.148 119.914 -0.191 0.000 2.379 110 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 110 V C 2.391 178.403 176.094 -0.137 0.000 1.044 110 V CA 1.518 63.743 62.300 -0.126 0.000 1.036 110 V CB -0.071 31.712 31.823 -0.066 0.000 0.664 110 V HN 0.394 nan 8.190 nan 0.000 0.453 111 V N 0.495 120.282 119.914 -0.212 0.000 2.332 111 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 111 V C 2.716 178.634 176.094 -0.293 0.000 1.055 111 V CA 2.128 64.304 62.300 -0.205 0.000 1.038 111 V CB -1.085 30.512 31.823 -0.377 0.000 0.651 111 V HN 0.564 nan 8.190 nan 0.000 0.450 112 A N -0.496 121.984 122.820 -0.566 0.000 1.902 112 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 112 A C 2.359 179.889 177.584 -0.090 0.000 1.181 112 A CA 2.142 54.008 52.037 -0.286 0.000 0.623 112 A CB -0.482 18.405 19.000 -0.189 0.000 0.818 112 A HN 0.514 nan 8.150 nan 0.000 0.443 113 K N -1.175 119.152 120.400 -0.122 0.000 2.097 113 K HA -0.027 4.293 4.320 -0.000 0.000 0.205 113 K C 1.852 178.363 176.600 -0.147 0.000 1.050 113 K CA 1.590 57.817 56.287 -0.101 0.000 0.938 113 K CB -0.167 32.275 32.500 -0.098 0.000 0.718 113 K HN 0.536 nan 8.250 nan 0.000 0.442 114 M N -1.095 118.381 119.600 -0.208 0.000 2.534 114 M HA 0.100 4.580 4.480 -0.000 0.000 0.263 114 M C -0.104 175.719 176.300 -0.795 0.000 1.152 114 M CA 0.534 55.541 55.300 -0.488 0.000 1.145 114 M CB 0.743 33.014 32.600 -0.549 0.000 1.333 114 M HN -0.063 nan 8.290 nan 0.000 0.477 115 F N 0.249 120.169 119.950 -0.051 0.000 2.564 115 F HA 0.308 4.835 4.527 -0.000 0.000 0.329 115 F C -1.777 174.051 175.800 0.045 0.000 1.458 115 F CA -1.715 56.279 58.000 -0.010 0.000 1.117 115 F CB 0.166 39.159 39.000 -0.011 0.000 1.383 115 F HN -0.095 nan 8.300 nan 0.000 0.571 116 P HA -0.182 nan 4.420 nan 0.000 0.218 116 P C 1.236 178.632 177.300 0.160 0.000 1.149 116 P CA 1.477 64.661 63.100 0.140 0.000 0.817 116 P CB 0.379 32.118 31.700 0.065 0.000 0.785 117 K N -0.127 120.354 120.400 0.136 0.000 2.097 117 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 117 K C 2.049 178.725 176.600 0.126 0.000 1.050 117 K CA 1.312 57.665 56.287 0.110 0.000 0.938 117 K CB -0.112 32.441 32.500 0.088 0.000 0.718 117 K HN 0.106 nan 8.250 nan 0.000 0.442 118 E N -0.118 120.190 120.200 0.179 0.000 2.170 118 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 118 E C 0.136 176.852 176.600 0.192 0.000 0.981 118 E CA 0.421 56.914 56.400 0.155 0.000 0.830 118 E CB 0.063 29.849 29.700 0.143 0.000 0.775 118 E HN 0.066 nan 8.360 nan 0.000 0.470 119 F N 2.592 122.585 119.950 0.072 0.000 2.640 119 F HA 0.122 4.648 4.527 -0.000 0.000 0.354 119 F C 0.280 176.121 175.800 0.069 0.000 1.213 119 F CA -0.583 57.453 58.000 0.059 0.000 1.314 119 F CB -0.684 38.346 39.000 0.050 0.000 1.679 119 F HN -0.194 nan 8.300 nan 0.000 0.622 120 T N 1.069 115.538 114.554 -0.142 0.000 2.788 120 T HA 0.241 4.591 4.350 -0.000 0.000 0.287 120 T C -1.567 172.996 174.700 -0.228 0.000 1.007 120 T CA -1.583 60.443 62.100 -0.123 0.000 1.005 120 T CB 1.154 69.984 68.868 -0.063 0.000 1.012 120 T HN 0.121 nan 8.240 nan 0.000 0.530 121 P HA -0.088 nan 4.420 nan 0.000 0.216 121 P C 0.668 177.893 177.300 -0.126 0.000 1.150 121 P CA 1.283 64.317 63.100 -0.110 0.000 0.843 121 P CB -0.128 31.532 31.700 -0.066 0.000 0.787 122 D N -0.610 119.729 120.400 -0.101 0.000 2.144 122 D HA -0.104 4.536 4.640 -0.000 0.000 0.200 122 D C 2.049 178.300 176.300 -0.082 0.000 0.978 122 D CA 1.301 55.255 54.000 -0.076 0.000 0.833 122 D CB -0.700 40.069 40.800 -0.051 0.000 0.961 122 D HN 0.076 nan 8.370 nan 0.000 0.470 123 A N 0.173 122.917 122.820 -0.127 0.000 1.898 123 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 123 A C 1.971 179.469 177.584 -0.143 0.000 1.181 123 A CA 1.623 53.590 52.037 -0.116 0.000 0.620 123 A CB -0.993 17.934 19.000 -0.121 0.000 0.819 123 A HN 0.436 nan 8.150 nan 0.000 0.442 124 H N -1.236 117.509 119.070 -0.542 0.000 2.321 124 H HA -0.110 4.446 4.556 -0.000 0.000 0.300 124 H C 2.115 177.386 175.328 -0.096 0.000 1.087 124 H CA 1.519 57.273 56.048 -0.490 0.000 1.319 124 H CB 0.033 29.427 29.762 -0.615 0.000 1.379 124 H HN 0.222 nan 8.280 nan 0.000 0.501 125 V N -0.076 119.828 119.914 -0.017 0.000 2.343 125 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 125 V C 2.276 178.405 176.094 0.059 0.000 1.051 125 V CA 2.282 64.570 62.300 -0.021 0.000 1.036 125 V CB -0.355 31.426 31.823 -0.070 0.000 0.654 125 V HN 0.462 nan 8.190 nan 0.000 0.451 126 S N -0.228 115.504 115.700 0.054 0.000 2.368 126 S HA -0.126 4.344 4.470 -0.000 0.000 0.224 126 S C 1.718 176.409 174.600 0.152 0.000 1.029 126 S CA 1.664 59.910 58.200 0.076 0.000 0.988 126 S CB -0.371 62.849 63.200 0.034 0.000 0.838 126 S HN 0.487 nan 8.310 nan 0.000 0.462 127 L N 2.109 123.445 121.223 0.189 0.000 2.083 127 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 127 L C 1.878 178.941 176.870 0.323 0.000 1.083 127 L CA 1.793 56.807 54.840 0.290 0.000 0.752 127 L CB -0.715 41.558 42.059 0.356 0.000 0.899 127 L HN 0.173 nan 8.230 nan 0.000 0.433 128 D N -0.807 119.772 120.400 0.298 0.000 2.117 128 D HA -0.200 4.440 4.640 -0.000 0.000 0.197 128 D C 2.128 178.523 176.300 0.158 0.000 0.987 128 D CA 1.382 55.531 54.000 0.248 0.000 0.829 128 D CB 0.097 41.054 40.800 0.261 0.000 0.961 128 D HN 0.271 nan 8.370 nan 0.000 0.460 129 K N -0.837 119.648 120.400 0.143 0.000 2.057 129 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 129 K C 2.075 178.743 176.600 0.113 0.000 1.049 129 K CA 0.914 57.260 56.287 0.099 0.000 0.931 129 K CB -0.339 32.212 32.500 0.085 0.000 0.714 129 K HN 0.206 nan 8.250 nan 0.000 0.440 130 F N 1.825 121.786 119.950 0.017 0.000 2.102 130 F HA -0.144 4.382 4.527 -0.000 0.000 0.298 130 F C 1.696 177.482 175.800 -0.024 0.000 1.105 130 F CA 1.301 59.295 58.000 -0.010 0.000 1.239 130 F CB -0.194 38.801 39.000 -0.007 0.000 0.991 130 F HN -0.121 nan 8.300 nan 0.000 0.474 131 L N -0.077 121.099 121.223 -0.078 0.000 2.141 131 L HA -0.121 4.218 4.340 -0.000 0.000 0.209 131 L C 2.751 179.505 176.870 -0.193 0.000 1.094 131 L CA 0.917 55.627 54.840 -0.217 0.000 0.763 131 L CB -1.069 40.989 42.059 -0.002 0.000 0.908 131 L HN 0.277 nan 8.230 nan 0.000 0.437 132 A N -0.763 122.002 122.820 -0.092 0.000 1.930 132 A HA -0.159 4.160 4.320 -0.000 0.000 0.217 132 A C 2.504 180.010 177.584 -0.129 0.000 1.175 132 A CA 1.902 53.894 52.037 -0.076 0.000 0.627 132 A CB -0.453 18.534 19.000 -0.021 0.000 0.815 132 A HN 0.340 nan 8.150 nan 0.000 0.443 133 S N -0.479 115.123 115.700 -0.163 0.000 2.383 133 S HA -0.095 4.375 4.470 -0.000 0.000 0.227 133 S C 1.871 176.305 174.600 -0.277 0.000 1.026 133 S CA 1.254 59.346 58.200 -0.181 0.000 0.981 133 S CB -0.328 62.786 63.200 -0.143 0.000 0.818 133 S HN 0.340 nan 8.310 nan 0.000 0.472 134 V N 2.049 121.698 119.914 -0.443 0.000 2.343 134 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 134 V C 2.647 178.492 176.094 -0.414 0.000 1.051 134 V CA 1.742 63.753 62.300 -0.481 0.000 1.036 134 V CB -1.167 30.275 31.823 -0.634 0.000 0.654 134 V HN 0.538 nan 8.190 nan 0.000 0.451 135 A N -0.357 122.252 122.820 -0.352 0.000 1.902 135 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 135 A C 2.165 179.616 177.584 -0.222 0.000 1.181 135 A CA 2.087 53.925 52.037 -0.331 0.000 0.623 135 A CB -0.562 18.385 19.000 -0.087 0.000 0.818 135 A HN 0.455 nan 8.150 nan 0.000 0.443 136 L N -0.392 120.735 121.223 -0.159 0.000 2.056 136 L HA -0.037 4.303 4.340 -0.000 0.000 0.207 136 L C 2.692 179.494 176.870 -0.114 0.000 1.078 136 L CA 2.031 56.807 54.840 -0.107 0.000 0.749 136 L CB -0.619 41.390 42.059 -0.084 0.000 0.901 136 L HN 0.340 nan 8.230 nan 0.000 0.433 137 A N -0.640 122.087 122.820 -0.156 0.000 1.902 137 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 137 A C 2.224 179.725 177.584 -0.137 0.000 1.181 137 A CA 1.822 53.779 52.037 -0.133 0.000 0.623 137 A CB -0.864 18.042 19.000 -0.157 0.000 0.818 137 A HN 0.483 nan 8.150 nan 0.000 0.443 138 L N -0.942 120.125 121.223 -0.260 0.000 2.191 138 L HA -0.157 4.182 4.340 -0.000 0.000 0.212 138 L C 2.799 179.682 176.870 0.021 0.000 1.103 138 L CA 0.927 55.601 54.840 -0.277 0.000 0.769 138 L CB -0.397 41.164 42.059 -0.830 0.000 0.908 138 L HN 0.439 nan 8.230 nan 0.000 0.438 139 A N -1.150 121.669 122.820 -0.002 0.000 2.208 139 A HA -0.072 4.248 4.320 -0.000 0.000 0.209 139 A C 2.091 179.754 177.584 0.131 0.000 1.161 139 A CA 0.402 52.442 52.037 0.005 0.000 0.782 139 A CB -0.175 18.749 19.000 -0.126 0.000 0.816 139 A HN 0.236 nan 8.150 nan 0.000 0.477 140 E N 0.780 121.033 120.200 0.089 0.000 2.070 140 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 140 E C 1.620 178.286 176.600 0.110 0.000 1.004 140 E CA 1.063 57.506 56.400 0.071 0.000 0.805 140 E CB -0.187 29.534 29.700 0.036 0.000 0.744 140 E HN 0.535 nan 8.360 nan 0.000 0.451 141 R N -0.365 120.207 120.500 0.120 0.000 2.313 141 R HA -0.009 4.331 4.340 -0.000 0.000 0.199 141 R C 1.835 178.101 176.300 -0.056 0.000 0.958 141 R CA 0.024 56.163 56.100 0.064 0.000 1.047 141 R CB -0.107 30.222 30.300 0.047 0.000 0.955 141 R HN 0.274 nan 8.270 nan 0.000 0.481 142 Y N 1.436 121.636 120.300 -0.166 0.000 2.242 142 Y HA -0.168 4.382 4.550 -0.000 0.000 0.291 142 Y C 1.441 177.292 175.900 -0.082 0.000 1.137 142 Y CA 1.176 59.145 58.100 -0.219 0.000 1.181 142 Y CB 0.144 38.529 38.460 -0.126 0.000 0.989 142 Y HN 0.098 nan 8.280 nan 0.000 0.527 143 R N 0.000 120.594 120.500 0.157 0.000 2.786 143 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 143 R CA 0.000 56.176 56.100 0.126 0.000 0.921 143 R CB 0.000 30.364 30.300 0.107 0.000 0.687 143 R HN 0.000 nan 8.270 nan 0.000 0.535