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 2j4h_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRLCDRDIEA WLDEGRLSIN PRPPVERING ATVDVRLGNK FRTFRGHTAA DATA SEQUENCE FIDLSGPKDE VSAALDRVMS DEIVLDEGEA FYLHPGELAL AVTLESVTLP DATA SEQUENCE ADLVGWLDGR SSLARLGLMV AVTAHRIDPG WSGCIVLEFY NSGKLPLALR DATA SEQUENCE PGMLIGALSF EPLSGPAVRP YN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.026 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 R N 3.789 124.299 120.500 0.017 0.000 2.441 2 R HA 0.533 4.872 4.340 -0.002 0.000 0.284 2 R C -0.721 175.583 176.300 0.007 0.000 1.070 2 R CA -0.502 55.610 56.100 0.019 0.000 1.047 2 R CB 0.508 30.816 30.300 0.014 0.000 1.016 2 R HN 0.790 nan 8.270 nan 0.000 0.477 3 L N 3.321 124.533 121.223 -0.018 0.000 2.490 3 L HA 0.038 4.377 4.340 -0.002 0.000 0.274 3 L C 1.089 177.969 176.870 0.016 0.000 1.201 3 L CA -0.373 54.443 54.840 -0.040 0.000 0.869 3 L CB -0.006 41.952 42.059 -0.169 0.000 1.123 3 L HN 0.734 nan 8.230 nan 0.000 0.484 4 C N 0.490 119.806 119.300 0.026 0.000 2.480 4 C HA 0.205 4.664 4.460 -0.002 0.000 0.358 4 C C 1.711 176.726 174.990 0.042 0.000 1.309 4 C CA -0.427 58.612 59.018 0.035 0.000 2.465 4 C CB 0.752 28.513 27.740 0.036 0.000 2.379 4 C HN 0.933 nan 8.230 nan 0.000 0.642 5 D N 0.758 121.184 120.400 0.043 0.000 2.116 5 D HA -0.272 4.367 4.640 -0.002 0.000 0.193 5 D C 2.006 178.334 176.300 0.047 0.000 0.998 5 D CA 1.942 55.970 54.000 0.047 0.000 0.836 5 D CB -0.590 40.234 40.800 0.041 0.000 0.951 5 D HN 0.807 nan 8.370 nan 0.000 0.449 6 R N 0.607 121.135 120.500 0.047 0.000 2.083 6 R HA -0.165 4.174 4.340 -0.002 0.000 0.237 6 R C 1.354 177.699 176.300 0.075 0.000 1.137 6 R CA 1.959 58.091 56.100 0.052 0.000 0.951 6 R CB -0.155 30.174 30.300 0.047 0.000 0.851 6 R HN 0.127 nan 8.270 nan 0.000 0.434 7 D N 0.201 120.655 120.400 0.090 0.000 2.183 7 D HA -0.093 4.546 4.640 -0.002 0.000 0.203 7 D C 1.949 178.345 176.300 0.160 0.000 0.969 7 D CA 0.928 55.025 54.000 0.161 0.000 0.842 7 D CB -0.085 40.813 40.800 0.163 0.000 0.957 7 D HN 0.344 nan 8.370 nan 0.000 0.484 8 I N 1.391 121.981 120.570 0.033 0.000 2.163 8 I HA -0.254 3.915 4.170 -0.002 0.000 0.243 8 I C 2.314 178.447 176.117 0.027 0.000 1.085 8 I CA 1.207 62.480 61.300 -0.046 0.000 1.347 8 I CB -0.176 37.812 38.000 -0.020 0.000 1.044 8 I HN -0.024 nan 8.210 nan 0.000 0.408 9 E N 0.830 121.061 120.200 0.053 0.000 2.077 9 E HA -0.240 4.109 4.350 -0.002 0.000 0.193 9 E C 2.367 179.012 176.600 0.075 0.000 0.989 9 E CA 1.320 57.751 56.400 0.052 0.000 0.800 9 E CB -0.217 29.509 29.700 0.043 0.000 0.746 9 E HN 0.545 nan 8.360 nan 0.000 0.452 10 A N 1.109 123.998 122.820 0.116 0.000 1.865 10 A HA -0.199 4.120 4.320 -0.002 0.000 0.217 10 A C 1.776 179.425 177.584 0.108 0.000 1.191 10 A CA 1.497 53.597 52.037 0.105 0.000 0.623 10 A CB -1.135 17.945 19.000 0.132 0.000 0.826 10 A HN 0.321 nan 8.150 nan 0.000 0.444 11 W N 0.003 121.259 121.300 -0.073 0.000 2.374 11 W HA -0.049 4.610 4.660 -0.001 0.000 0.288 11 W C 2.102 178.556 176.519 -0.108 0.000 1.218 11 W CA 1.076 58.363 57.345 -0.098 0.000 1.245 11 W CB -0.714 28.659 29.460 -0.145 0.000 1.126 11 W HN 0.243 nan 8.180 nan 0.000 0.545 12 L N -0.342 120.945 121.223 0.107 0.000 2.005 12 L HA -0.223 4.116 4.340 -0.002 0.000 0.207 12 L C 2.198 179.076 176.870 0.014 0.000 1.072 12 L CA 1.418 56.275 54.840 0.028 0.000 0.744 12 L CB -0.928 41.135 42.059 0.005 0.000 0.895 12 L HN -0.122 nan 8.230 nan 0.000 0.433 13 D N -0.087 120.321 120.400 0.013 0.000 2.149 13 D HA -0.249 4.390 4.640 -0.002 0.000 0.198 13 D C 1.962 178.245 176.300 -0.028 0.000 0.990 13 D CA 1.250 55.246 54.000 -0.006 0.000 0.839 13 D CB -0.085 40.713 40.800 -0.004 0.000 0.948 13 D HN 0.388 nan 8.370 nan 0.000 0.460 14 E N -0.116 120.056 120.200 -0.046 0.000 2.478 14 E HA -0.015 4.334 4.350 -0.002 0.000 0.198 14 E C 1.056 177.609 176.600 -0.078 0.000 1.046 14 E CA 0.544 56.887 56.400 -0.096 0.000 0.870 14 E CB -0.052 29.529 29.700 -0.198 0.000 0.818 14 E HN 0.290 nan 8.360 nan 0.000 0.527 15 G N 1.419 110.195 108.800 -0.040 0.000 2.166 15 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.260 15 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.260 15 G C 0.956 175.844 174.900 -0.020 0.000 0.986 15 G CA 0.678 45.761 45.100 -0.027 0.000 0.683 15 G HN 0.303 nan 8.290 nan 0.000 0.527 16 R N -1.432 119.057 120.500 -0.018 0.000 2.140 16 R HA 0.281 4.620 4.340 -0.002 0.000 0.213 16 R C 0.856 177.224 176.300 0.114 0.000 1.059 16 R CA 0.563 56.669 56.100 0.011 0.000 1.000 16 R CB 0.152 30.385 30.300 -0.112 0.000 0.910 16 R HN 0.419 nan 8.270 nan 0.000 0.455 17 L N 0.477 121.773 121.223 0.123 0.000 2.329 17 L HA 0.361 4.700 4.340 -0.002 0.000 0.279 17 L C -0.749 176.120 176.870 -0.002 0.000 1.014 17 L CA -0.301 54.563 54.840 0.041 0.000 0.814 17 L CB 2.025 44.042 42.059 -0.070 0.000 1.257 17 L HN -0.198 nan 8.230 nan 0.000 0.424 18 S N 5.363 121.060 115.700 -0.005 0.000 2.500 18 S HA 0.790 5.259 4.470 -0.002 0.000 0.301 18 S C -0.909 173.698 174.600 0.011 0.000 1.092 18 S CA -0.570 57.628 58.200 -0.002 0.000 1.030 18 S CB 0.756 63.956 63.200 0.001 0.000 1.031 18 S HN 0.532 nan 8.310 nan 0.000 0.483 19 I N 4.369 124.947 120.570 0.013 0.000 2.468 19 I HA 0.385 4.554 4.170 -0.002 0.000 0.285 19 I C -0.718 175.415 176.117 0.027 0.000 1.039 19 I CA -0.686 60.637 61.300 0.038 0.000 1.074 19 I CB 1.962 39.994 38.000 0.053 0.000 1.228 19 I HN 0.508 nan 8.210 nan 0.000 0.436 20 N N 8.184 126.900 118.700 0.027 0.000 2.446 20 N HA 0.471 5.210 4.740 -0.002 0.000 0.265 20 N C -2.660 172.861 175.510 0.019 0.000 0.975 20 N CA -1.708 51.352 53.050 0.016 0.000 0.928 20 N CB 2.343 40.834 38.487 0.006 0.000 1.160 20 N HN 0.215 nan 8.380 nan 0.000 0.495 21 P HA 0.141 nan 4.420 nan 0.000 0.274 21 P C -0.377 176.935 177.300 0.020 0.000 1.237 21 P CA -0.379 62.730 63.100 0.015 0.000 0.793 21 P CB 1.349 33.057 31.700 0.013 0.000 0.977 22 R N 2.394 122.904 120.500 0.017 0.000 2.347 22 R HA 0.258 4.597 4.340 -0.002 0.000 0.304 22 R C -1.922 174.391 176.300 0.022 0.000 1.072 22 R CA -1.453 54.659 56.100 0.019 0.000 0.980 22 R CB -0.173 30.135 30.300 0.013 0.000 0.986 22 R HN 0.380 nan 8.270 nan 0.000 0.448 23 P HA 0.238 nan 4.420 nan 0.000 0.284 23 P C -2.604 174.712 177.300 0.027 0.000 1.253 23 P CA -1.508 61.610 63.100 0.031 0.000 0.800 23 P CB 0.899 32.624 31.700 0.042 0.000 0.961 24 P HA 0.029 nan 4.420 nan 0.000 0.277 24 P C 1.093 178.407 177.300 0.023 0.000 1.276 24 P CA -0.328 62.784 63.100 0.021 0.000 0.788 24 P CB 0.759 32.470 31.700 0.018 0.000 1.114 25 V N 0.369 120.295 119.914 0.021 0.000 2.324 25 V HA -0.268 3.851 4.120 -0.002 0.000 0.250 25 V C 2.429 178.537 176.094 0.023 0.000 1.060 25 V CA 2.275 64.589 62.300 0.022 0.000 1.042 25 V CB -1.406 30.428 31.823 0.019 0.000 0.650 25 V HN 0.546 nan 8.190 nan 0.000 0.450 26 E N -0.034 120.178 120.200 0.020 0.000 2.171 26 E HA -0.190 4.159 4.350 -0.002 0.000 0.197 26 E C 2.051 178.664 176.600 0.023 0.000 0.997 26 E CA 1.100 57.511 56.400 0.019 0.000 0.810 26 E CB -0.201 29.509 29.700 0.017 0.000 0.738 26 E HN 0.528 nan 8.360 nan 0.000 0.467 27 R N -0.002 120.514 120.500 0.027 0.000 2.507 27 R HA 0.315 4.654 4.340 -0.002 0.000 0.298 27 R C -0.254 176.071 176.300 0.042 0.000 0.999 27 R CA -0.020 56.099 56.100 0.032 0.000 1.082 27 R CB 0.520 30.840 30.300 0.032 0.000 1.246 27 R HN 0.130 nan 8.270 nan 0.000 0.553 28 I N 1.101 121.695 120.570 0.041 0.000 2.448 28 I HA 0.275 4.444 4.170 -0.002 0.000 0.281 28 I C -1.180 174.961 176.117 0.041 0.000 1.027 28 I CA -0.711 60.619 61.300 0.050 0.000 1.111 28 I CB 1.605 39.634 38.000 0.049 0.000 1.236 28 I HN 0.036 nan 8.210 nan 0.000 0.452 29 N N 3.458 122.183 118.700 0.041 0.000 2.308 29 N HA 0.635 5.374 4.740 -0.002 0.000 0.283 29 N C 0.490 176.019 175.510 0.031 0.000 1.105 29 N CA -0.108 52.961 53.050 0.032 0.000 0.840 29 N CB 2.260 40.762 38.487 0.025 0.000 1.633 29 N HN 0.719 nan 8.380 nan 0.000 0.476 30 G N 1.452 110.268 108.800 0.026 0.000 3.024 30 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.339 30 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.339 30 G C 0.483 175.400 174.900 0.029 0.000 1.200 30 G CA 0.938 46.051 45.100 0.023 0.000 0.968 30 G HN 1.104 nan 8.290 nan 0.000 0.593 31 A N 0.067 122.904 122.820 0.028 0.000 2.605 31 A HA 0.698 5.017 4.320 -0.002 0.000 0.292 31 A C 0.500 178.110 177.584 0.043 0.000 1.055 31 A CA 1.454 53.512 52.037 0.035 0.000 0.969 31 A CB 0.217 19.227 19.000 0.017 0.000 1.236 31 A HN 1.985 nan 8.150 nan 0.000 0.534 32 T N -2.870 111.713 114.554 0.049 0.000 2.883 32 T HA 0.648 4.997 4.350 -0.002 0.000 0.301 32 T C -0.996 173.753 174.700 0.081 0.000 1.158 32 T CA -0.697 61.429 62.100 0.045 0.000 1.007 32 T CB 1.861 70.736 68.868 0.011 0.000 1.186 32 T HN 0.215 nan 8.240 nan 0.000 0.499 33 V N 2.123 122.097 119.914 0.100 0.000 2.378 33 V HA 0.337 4.455 4.120 -0.002 0.000 0.288 33 V C -0.399 175.732 176.094 0.062 0.000 1.016 33 V CA -0.912 61.454 62.300 0.111 0.000 0.840 33 V CB 1.391 33.336 31.823 0.202 0.000 0.994 33 V HN 0.926 nan 8.190 nan 0.000 0.431 34 D N 3.563 123.992 120.400 0.047 0.000 2.455 34 D HA 0.244 4.883 4.640 -0.002 0.000 0.241 34 D C 0.125 176.447 176.300 0.036 0.000 1.138 34 D CA 0.378 54.398 54.000 0.033 0.000 0.877 34 D CB 1.873 42.690 40.800 0.028 0.000 1.187 34 D HN 0.473 nan 8.370 nan 0.000 0.451 35 V N 0.390 120.320 119.914 0.028 0.000 2.769 35 V HA 0.675 4.794 4.120 -0.002 0.000 0.312 35 V C 0.100 176.211 176.094 0.028 0.000 1.058 35 V CA -1.048 61.269 62.300 0.029 0.000 0.952 35 V CB 2.015 33.850 31.823 0.020 0.000 1.019 35 V HN 0.306 nan 8.190 nan 0.000 0.445 36 R N 1.604 122.120 120.500 0.026 0.000 2.758 36 R HA 0.705 5.044 4.340 -0.002 0.000 0.265 36 R C -0.828 175.488 176.300 0.026 0.000 1.016 36 R CA -0.886 55.229 56.100 0.025 0.000 1.040 36 R CB 1.485 31.798 30.300 0.022 0.000 1.152 36 R HN 0.766 nan 8.270 nan 0.000 0.503 37 L N 1.257 122.501 121.223 0.034 0.000 2.367 37 L HA 0.362 4.701 4.340 -0.002 0.000 0.275 37 L C 0.456 177.323 176.870 -0.004 0.000 1.129 37 L CA 0.648 55.510 54.840 0.036 0.000 0.839 37 L CB 0.990 43.097 42.059 0.079 0.000 1.133 37 L HN 0.733 nan 8.230 nan 0.000 0.453 38 G N 2.679 111.436 108.800 -0.072 0.000 2.546 38 G HA2 0.045 4.004 3.960 -0.002 0.000 0.239 38 G HA3 0.045 4.004 3.960 -0.002 0.000 0.239 38 G C 0.232 175.041 174.900 -0.152 0.000 1.476 38 G CA 0.110 45.149 45.100 -0.101 0.000 1.064 38 G HN 0.698 nan 8.290 nan 0.000 0.561 39 N N -1.972 116.628 118.700 -0.166 0.000 2.143 39 N HA 0.134 4.873 4.740 -0.002 0.000 0.222 39 N C -0.481 174.976 175.510 -0.088 0.000 1.264 39 N CA -0.060 52.953 53.050 -0.061 0.000 0.897 39 N CB 0.467 38.977 38.487 0.039 0.000 1.092 39 N HN 0.282 nan 8.380 nan 0.000 0.516 40 K N -0.060 120.174 120.400 -0.278 0.000 2.159 40 K HA 0.463 4.782 4.320 -0.002 0.000 0.266 40 K C -1.054 175.274 176.600 -0.454 0.000 0.975 40 K CA -0.185 55.991 56.287 -0.185 0.000 0.865 40 K CB 1.289 33.717 32.500 -0.120 0.000 1.087 40 K HN -0.115 nan 8.250 nan 0.000 0.446 41 F N 0.648 120.561 119.950 -0.061 0.000 2.603 41 F HA 0.608 5.134 4.527 -0.002 0.000 0.317 41 F C -0.015 175.752 175.800 -0.054 0.000 1.066 41 F CA -0.928 56.984 58.000 -0.146 0.000 0.941 41 F CB 2.250 41.074 39.000 -0.294 0.000 1.291 41 F HN 0.174 nan 8.300 nan 0.000 0.472 42 R N -0.034 120.539 120.500 0.121 0.000 2.626 42 R HA 0.698 5.037 4.340 -0.002 0.000 0.274 42 R C -1.327 175.038 176.300 0.109 0.000 1.031 42 R CA -0.887 55.268 56.100 0.092 0.000 0.898 42 R CB 2.648 32.937 30.300 -0.019 0.000 1.222 42 R HN 0.806 nan 8.270 nan 0.000 0.455 43 T N -1.378 113.259 114.554 0.137 0.000 2.907 43 T HA 0.535 4.884 4.350 -0.002 0.000 0.290 43 T C -0.262 174.485 174.700 0.079 0.000 1.066 43 T CA -0.746 61.452 62.100 0.163 0.000 1.012 43 T CB 0.996 70.040 68.868 0.293 0.000 1.184 43 T HN 0.231 nan 8.240 nan 0.000 0.522 44 F N 1.012 121.048 119.950 0.143 0.000 2.418 44 F HA 0.465 4.991 4.527 -0.002 0.000 0.341 44 F C 1.521 177.379 175.800 0.098 0.000 1.120 44 F CA -0.555 57.507 58.000 0.103 0.000 1.232 44 F CB 0.875 39.937 39.000 0.104 0.000 1.175 44 F HN 0.215 nan 8.300 nan 0.000 0.569 45 R N 2.262 122.951 120.500 0.317 0.000 2.547 45 R HA 0.162 4.501 4.340 -0.002 0.000 0.280 45 R C 0.720 177.051 176.300 0.052 0.000 1.630 45 R CA -0.254 55.962 56.100 0.194 0.000 1.470 45 R CB 1.093 31.473 30.300 0.134 0.000 1.178 45 R HN 0.947 nan 8.270 nan 0.000 0.591 46 G N 1.406 110.259 108.800 0.088 0.000 2.679 46 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.212 46 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.212 46 G C 1.251 176.120 174.900 -0.052 0.000 1.137 46 G CA 0.229 45.324 45.100 -0.008 0.000 0.787 46 G HN 0.649 nan 8.290 nan 0.000 0.534 47 H N 0.589 119.682 119.070 0.038 0.000 2.491 47 H HA -0.080 4.475 4.556 -0.002 0.000 0.290 47 H C 2.019 177.362 175.328 0.025 0.000 1.050 47 H CA 1.527 57.591 56.048 0.027 0.000 1.309 47 H CB -0.943 28.835 29.762 0.027 0.000 1.392 47 H HN 0.356 nan 8.280 nan 0.000 0.554 48 T N -1.352 113.023 114.554 -0.298 0.000 2.995 48 T HA 0.370 4.719 4.350 -0.002 0.000 0.269 48 T C 1.032 175.692 174.700 -0.067 0.000 1.091 48 T CA 0.407 62.425 62.100 -0.136 0.000 1.128 48 T CB -0.020 68.733 68.868 -0.193 0.000 0.891 48 T HN 0.561 nan 8.240 nan 0.000 0.492 49 A N -0.164 122.616 122.820 -0.068 0.000 2.401 49 A HA 0.897 5.216 4.320 -0.002 0.000 0.310 49 A C 1.190 178.766 177.584 -0.015 0.000 1.075 49 A CA -0.375 51.624 52.037 -0.063 0.000 0.746 49 A CB 1.291 20.233 19.000 -0.097 0.000 1.277 49 A HN 0.229 nan 8.150 nan 0.000 0.425 50 A N 1.237 124.064 122.820 0.013 0.000 1.935 50 A HA 0.523 4.842 4.320 -0.002 0.000 0.214 50 A C 0.505 178.244 177.584 0.258 0.000 1.178 50 A CA 1.686 53.813 52.037 0.151 0.000 0.640 50 A CB -0.394 18.770 19.000 0.272 0.000 0.825 50 A HN 1.774 nan 8.150 nan 0.000 0.447 51 F N -3.847 116.099 119.950 -0.007 0.000 2.877 51 F HA 0.731 5.257 4.527 -0.002 0.000 0.319 51 F C -1.362 174.442 175.800 0.006 0.000 1.174 51 F CA -1.659 56.336 58.000 -0.009 0.000 0.903 51 F CB 0.916 39.912 39.000 -0.006 0.000 1.357 51 F HN -0.154 nan 8.300 nan 0.000 0.472 52 I N 1.609 122.235 120.570 0.093 0.000 2.466 52 I HA 0.262 4.430 4.170 -0.002 0.000 0.289 52 I C -1.339 174.866 176.117 0.147 0.000 1.026 52 I CA -0.642 60.650 61.300 -0.013 0.000 1.078 52 I CB 1.661 39.698 38.000 0.061 0.000 1.249 52 I HN 0.530 nan 8.210 nan 0.000 0.429 53 D N 6.692 127.124 120.400 0.055 0.000 2.316 53 D HA 0.232 4.871 4.640 -0.002 0.000 0.245 53 D C 0.599 176.956 176.300 0.094 0.000 1.171 53 D CA 0.015 54.117 54.000 0.170 0.000 0.856 53 D CB 1.449 42.342 40.800 0.156 0.000 1.090 53 D HN 0.494 nan 8.370 nan 0.000 0.476 54 L N 2.380 123.662 121.223 0.099 0.000 2.446 54 L HA 0.006 4.345 4.340 -0.002 0.000 0.219 54 L C 1.295 178.196 176.870 0.051 0.000 1.116 54 L CA 0.085 54.964 54.840 0.066 0.000 0.844 54 L CB -0.193 41.904 42.059 0.062 0.000 0.970 54 L HN 0.305 nan 8.230 nan 0.000 0.457 55 S N -0.241 115.492 115.700 0.056 0.000 2.614 55 S HA 0.640 5.109 4.470 -0.002 0.000 0.265 55 S C 0.354 174.977 174.600 0.039 0.000 1.303 55 S CA 0.073 58.299 58.200 0.043 0.000 1.000 55 S CB 1.592 64.818 63.200 0.042 0.000 0.935 55 S HN 0.372 nan 8.310 nan 0.000 0.551 56 G N 0.816 109.634 108.800 0.030 0.000 2.629 56 G HA2 0.109 4.068 3.960 -0.002 0.000 0.686 56 G HA3 0.109 4.068 3.960 -0.002 0.000 0.686 56 G C -3.259 171.652 174.900 0.019 0.000 1.232 56 G CA -0.935 44.179 45.100 0.024 0.000 0.803 56 G HN 0.762 nan 8.290 nan 0.000 0.638 57 P HA 0.235 nan 4.420 nan 0.000 0.270 57 P C 1.184 178.491 177.300 0.013 0.000 1.227 57 P CA -0.123 62.984 63.100 0.012 0.000 0.788 57 P CB 0.389 32.093 31.700 0.007 0.000 0.926 58 K N 0.808 121.216 120.400 0.013 0.000 2.089 58 K HA -0.219 4.100 4.320 -0.002 0.000 0.210 58 K C 1.539 178.146 176.600 0.012 0.000 1.048 58 K CA 2.151 58.448 56.287 0.016 0.000 0.926 58 K CB -0.468 32.042 32.500 0.017 0.000 0.714 58 K HN 0.629 nan 8.250 nan 0.000 0.448 59 D N 0.892 121.296 120.400 0.007 0.000 2.149 59 D HA -0.214 4.425 4.640 -0.002 0.000 0.198 59 D C 1.423 177.725 176.300 0.002 0.000 0.990 59 D CA 1.169 55.171 54.000 0.004 0.000 0.839 59 D CB -0.261 40.539 40.800 0.001 0.000 0.948 59 D HN 0.322 nan 8.370 nan 0.000 0.460 60 E N 0.962 121.164 120.200 0.003 0.000 2.028 60 E HA -0.085 4.264 4.350 -0.002 0.000 0.191 60 E C 2.646 179.246 176.600 0.000 0.000 0.988 60 E CA 0.534 56.934 56.400 -0.001 0.000 0.799 60 E CB -0.432 29.270 29.700 0.003 0.000 0.755 60 E HN 0.198 nan 8.360 nan 0.000 0.447 61 V N 1.494 121.413 119.914 0.009 0.000 2.568 61 V HA -0.203 3.916 4.120 -0.002 0.000 0.253 61 V C 2.479 178.580 176.094 0.010 0.000 1.072 61 V CA 1.826 64.135 62.300 0.014 0.000 1.084 61 V CB -0.314 31.521 31.823 0.021 0.000 0.676 61 V HN 0.220 nan 8.190 nan 0.000 0.469 62 S N -0.998 114.706 115.700 0.008 0.000 2.421 62 S HA 0.053 4.522 4.470 -0.002 0.000 0.224 62 S C 2.170 176.769 174.600 -0.001 0.000 1.035 62 S CA 0.962 59.165 58.200 0.005 0.000 0.953 62 S CB -0.083 63.123 63.200 0.009 0.000 0.810 62 S HN 0.589 nan 8.310 nan 0.000 0.497 63 A N 1.707 124.525 122.820 -0.004 0.000 1.908 63 A HA 0.070 4.389 4.320 -0.002 0.000 0.218 63 A C 2.381 179.957 177.584 -0.014 0.000 1.181 63 A CA 1.980 54.011 52.037 -0.009 0.000 0.627 63 A CB -1.347 17.646 19.000 -0.013 0.000 0.818 63 A HN 0.664 nan 8.150 nan 0.000 0.445 64 A N -0.371 122.440 122.820 -0.014 0.000 1.865 64 A HA -0.120 4.199 4.320 -0.002 0.000 0.217 64 A C 2.237 179.824 177.584 0.006 0.000 1.191 64 A CA 1.631 53.660 52.037 -0.014 0.000 0.623 64 A CB -0.789 18.203 19.000 -0.012 0.000 0.826 64 A HN 0.684 nan 8.150 nan 0.000 0.444 65 L N -0.591 120.636 121.223 0.006 0.000 2.043 65 L HA -0.267 4.072 4.340 -0.002 0.000 0.212 65 L C 1.953 178.814 176.870 -0.015 0.000 1.075 65 L CA 2.499 57.335 54.840 -0.007 0.000 0.752 65 L CB -0.356 41.689 42.059 -0.023 0.000 0.891 65 L HN 0.387 nan 8.230 nan 0.000 0.432 66 D N -1.078 119.316 120.400 -0.011 0.000 2.183 66 D HA -0.151 4.488 4.640 -0.002 0.000 0.203 66 D C 2.238 178.535 176.300 -0.006 0.000 0.969 66 D CA 0.619 54.613 54.000 -0.009 0.000 0.842 66 D CB 0.011 40.806 40.800 -0.007 0.000 0.957 66 D HN 0.168 nan 8.370 nan 0.000 0.484 67 R N 0.197 120.692 120.500 -0.008 0.000 2.148 67 R HA -0.070 4.269 4.340 -0.002 0.000 0.223 67 R C 1.661 177.954 176.300 -0.012 0.000 1.088 67 R CA 1.160 57.250 56.100 -0.017 0.000 0.985 67 R CB 0.212 30.493 30.300 -0.032 0.000 0.880 67 R HN 0.276 nan 8.270 nan 0.000 0.451 68 V N -2.778 117.150 119.914 0.023 0.000 3.635 68 V HA 0.292 4.411 4.120 -0.002 0.000 0.266 68 V C 0.722 176.890 176.094 0.123 0.000 1.316 68 V CA -0.211 62.139 62.300 0.083 0.000 1.060 68 V CB 0.428 32.362 31.823 0.184 0.000 0.820 68 V HN -0.070 nan 8.190 nan 0.000 0.447 69 M N 2.703 122.322 119.600 0.032 0.000 2.277 69 M HA 0.454 4.933 4.480 -0.002 0.000 0.350 69 M C 0.830 177.141 176.300 0.018 0.000 1.180 69 M CA 0.418 55.703 55.300 -0.026 0.000 1.103 69 M CB 1.333 33.862 32.600 -0.119 0.000 1.577 69 M HN 0.595 nan 8.290 nan 0.000 0.459 70 S N 1.633 117.361 115.700 0.047 0.000 2.611 70 S HA 0.055 4.524 4.470 -0.002 0.000 0.252 70 S C 0.004 174.637 174.600 0.054 0.000 1.369 70 S CA -0.300 57.942 58.200 0.071 0.000 0.975 70 S CB 0.338 63.603 63.200 0.110 0.000 0.937 70 S HN 0.618 nan 8.310 nan 0.000 0.584 71 D N 0.759 121.198 120.400 0.065 0.000 2.368 71 D HA 0.150 4.789 4.640 -0.002 0.000 0.240 71 D C 0.302 176.646 176.300 0.073 0.000 1.169 71 D CA -0.020 54.015 54.000 0.058 0.000 0.906 71 D CB 0.250 41.086 40.800 0.060 0.000 1.187 71 D HN 0.745 nan 8.370 nan 0.000 0.435 72 E N 0.564 120.800 120.200 0.059 0.000 2.529 72 E HA 0.045 4.394 4.350 -0.002 0.000 0.259 72 E C -0.551 176.115 176.600 0.110 0.000 0.966 72 E CA 0.201 56.643 56.400 0.070 0.000 0.937 72 E CB 0.327 30.053 29.700 0.044 0.000 0.923 72 E HN 0.277 nan 8.360 nan 0.000 0.468 73 I N 5.297 125.968 120.570 0.168 0.000 2.382 73 I HA 0.183 4.352 4.170 -0.002 0.000 0.285 73 I C -0.956 175.318 176.117 0.263 0.000 1.007 73 I CA -0.848 60.583 61.300 0.219 0.000 1.142 73 I CB 1.583 39.763 38.000 0.300 0.000 1.289 73 I HN 0.234 nan 8.210 nan 0.000 0.453 74 V N 7.172 127.198 119.914 0.187 0.000 2.347 74 V HA 0.404 4.523 4.120 -0.002 0.000 0.280 74 V C 0.187 176.382 176.094 0.168 0.000 1.021 74 V CA -0.611 61.794 62.300 0.175 0.000 0.847 74 V CB 1.398 33.283 31.823 0.103 0.000 0.990 74 V HN 0.479 nan 8.190 nan 0.000 0.444 75 L N 3.936 125.282 121.223 0.204 0.000 2.312 75 L HA 0.491 4.830 4.340 -0.002 0.000 0.281 75 L C 0.511 177.444 176.870 0.106 0.000 1.070 75 L CA -0.445 54.484 54.840 0.148 0.000 0.805 75 L CB 1.097 43.251 42.059 0.158 0.000 1.174 75 L HN 0.613 nan 8.230 nan 0.000 0.434 76 D N 1.865 122.310 120.400 0.075 0.000 2.314 76 D HA 0.024 4.663 4.640 -0.002 0.000 0.252 76 D C 0.044 176.374 176.300 0.050 0.000 1.295 76 D CA -0.296 53.738 54.000 0.057 0.000 0.995 76 D CB 0.658 41.485 40.800 0.046 0.000 1.125 76 D HN 0.435 nan 8.370 nan 0.000 0.537 77 E N 0.062 120.285 120.200 0.039 0.000 2.529 77 E HA 0.127 4.476 4.350 -0.002 0.000 0.259 77 E C 1.028 177.645 176.600 0.028 0.000 0.966 77 E CA 0.509 56.927 56.400 0.031 0.000 0.937 77 E CB 0.470 30.185 29.700 0.025 0.000 0.923 77 E HN 0.733 nan 8.360 nan 0.000 0.468 78 G N 3.989 112.803 108.800 0.023 0.000 5.045 78 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.229 78 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.229 78 G C 0.140 175.047 174.900 0.012 0.000 1.440 78 G CA 0.228 45.338 45.100 0.017 0.000 0.936 78 G HN 0.590 nan 8.290 nan 0.000 0.690 79 E N 1.857 122.068 120.200 0.019 0.000 2.812 79 E HA 0.272 4.621 4.350 -0.002 0.000 0.276 79 E C 0.543 177.120 176.600 -0.039 0.000 0.946 79 E CA 0.524 56.929 56.400 0.009 0.000 0.971 79 E CB 0.309 30.028 29.700 0.031 0.000 0.960 79 E HN 1.062 nan 8.360 nan 0.000 0.479 80 A N 3.299 126.046 122.820 -0.122 0.000 2.340 80 A HA 0.511 4.830 4.320 -0.002 0.000 0.331 80 A C -1.102 176.260 177.584 -0.370 0.000 1.140 80 A CA -0.603 51.253 52.037 -0.302 0.000 0.801 80 A CB 0.738 19.405 19.000 -0.555 0.000 1.234 80 A HN 0.542 nan 8.150 nan 0.000 0.469 81 F N 1.729 121.327 119.950 -0.586 0.000 2.408 81 F HA 0.617 5.143 4.527 -0.002 0.000 0.344 81 F C -1.156 174.295 175.800 -0.580 0.000 1.112 81 F CA -0.304 57.328 58.000 -0.614 0.000 1.096 81 F CB 0.707 39.045 39.000 -1.104 0.000 1.129 81 F HN 0.518 nan 8.300 nan 0.000 0.486 82 Y N 7.035 126.937 120.300 -0.663 0.000 2.353 82 Y HA 0.420 4.969 4.550 -0.002 0.000 0.340 82 Y C -0.556 174.929 175.900 -0.692 0.000 0.972 82 Y CA -0.857 56.908 58.100 -0.559 0.000 1.157 82 Y CB 1.312 39.445 38.460 -0.546 0.000 1.157 82 Y HN 0.529 nan 8.280 nan 0.000 0.495 83 L N 5.309 126.413 121.223 -0.199 0.000 2.257 83 L HA 0.408 4.747 4.340 -0.002 0.000 0.290 83 L C -0.523 176.244 176.870 -0.171 0.000 1.044 83 L CA -0.175 54.660 54.840 -0.008 0.000 0.810 83 L CB -0.042 42.133 42.059 0.194 0.000 1.193 83 L HN 0.566 nan 8.230 nan 0.000 0.425 84 H N 4.801 123.889 119.070 0.029 0.000 2.505 84 H HA 0.345 4.900 4.556 -0.002 0.000 0.351 84 H C -2.249 173.060 175.328 -0.032 0.000 1.151 84 H CA -1.908 54.137 56.048 -0.005 0.000 1.339 84 H CB 0.907 30.659 29.762 -0.017 0.000 1.483 84 H HN 0.454 nan 8.280 nan 0.000 0.558 85 P HA -0.059 nan 4.420 nan 0.000 0.261 85 P C 0.911 178.182 177.300 -0.049 0.000 1.173 85 P CA 1.415 64.502 63.100 -0.022 0.000 0.760 85 P CB 0.236 31.942 31.700 0.009 0.000 0.783 86 G N 1.348 110.024 108.800 -0.207 0.000 2.184 86 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.264 86 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.264 86 G C 0.118 175.013 174.900 -0.007 0.000 0.975 86 G CA -0.182 44.839 45.100 -0.132 0.000 0.642 86 G HN 0.516 nan 8.290 nan 0.000 0.536 87 E N -0.329 119.860 120.200 -0.019 0.000 2.301 87 E HA 0.554 4.903 4.350 -0.002 0.000 0.275 87 E C -0.165 176.591 176.600 0.260 0.000 1.030 87 E CA -0.784 55.723 56.400 0.178 0.000 0.852 87 E CB 1.909 31.738 29.700 0.215 0.000 1.060 87 E HN 0.289 nan 8.360 nan 0.000 0.401 88 L N 1.983 123.471 121.223 0.441 0.000 2.287 88 L HA 0.550 4.889 4.340 -0.002 0.000 0.287 88 L C -0.816 176.245 176.870 0.319 0.000 1.022 88 L CA -0.367 54.745 54.840 0.454 0.000 0.814 88 L CB 0.985 43.356 42.059 0.520 0.000 1.217 88 L HN 0.535 nan 8.230 nan 0.000 0.420 89 A N 5.514 128.499 122.820 0.276 0.000 2.386 89 A HA 0.863 5.182 4.320 -0.002 0.000 0.308 89 A C -1.403 176.172 177.584 -0.015 0.000 1.128 89 A CA -0.690 51.463 52.037 0.193 0.000 0.789 89 A CB 1.254 20.463 19.000 0.348 0.000 1.325 89 A HN 0.679 nan 8.150 nan 0.000 0.437 90 L N 0.320 121.484 121.223 -0.099 0.000 2.346 90 L HA 0.795 5.134 4.340 -0.002 0.000 0.274 90 L C 0.338 177.038 176.870 -0.284 0.000 1.007 90 L CA -0.380 54.317 54.840 -0.238 0.000 0.818 90 L CB 1.840 43.778 42.059 -0.201 0.000 1.284 90 L HN 0.998 nan 8.230 nan 0.000 0.424 91 A N 2.602 125.153 122.820 -0.447 0.000 2.733 91 A HA 0.904 5.223 4.320 -0.002 0.000 0.299 91 A C -1.654 175.684 177.584 -0.410 0.000 1.252 91 A CA -0.527 51.203 52.037 -0.513 0.000 0.677 91 A CB 1.919 20.638 19.000 -0.468 0.000 1.361 91 A HN 0.373 nan 8.150 nan 0.000 0.528 92 V N -0.022 119.672 119.914 -0.366 0.000 3.120 92 V HA 0.603 4.722 4.120 -0.002 0.000 0.303 92 V C -0.218 175.782 176.094 -0.157 0.000 1.238 92 V CA 0.170 62.332 62.300 -0.230 0.000 1.008 92 V CB 2.405 34.110 31.823 -0.198 0.000 1.064 92 V HN 1.565 nan 8.190 nan 0.000 0.434 93 T N 2.655 117.154 114.554 -0.091 0.000 2.899 93 T HA 0.292 4.641 4.350 -0.002 0.000 0.295 93 T C 0.941 175.621 174.700 -0.034 0.000 1.033 93 T CA -0.006 62.069 62.100 -0.042 0.000 1.084 93 T CB 1.140 69.998 68.868 -0.016 0.000 0.979 93 T HN 0.681 nan 8.240 nan 0.000 0.532 94 L N 0.615 121.827 121.223 -0.018 0.000 2.046 94 L HA 0.151 4.490 4.340 -0.002 0.000 0.208 94 L C 0.744 177.617 176.870 0.005 0.000 1.077 94 L CA 1.654 56.489 54.840 -0.009 0.000 0.747 94 L CB -1.208 40.853 42.059 0.003 0.000 0.896 94 L HN 0.765 nan 8.230 nan 0.000 0.432 95 E N 0.030 120.240 120.200 0.018 0.000 2.338 95 E HA 0.233 4.582 4.350 -0.002 0.000 0.272 95 E C -0.042 176.585 176.600 0.045 0.000 1.029 95 E CA 0.068 56.487 56.400 0.032 0.000 0.872 95 E CB 0.844 30.570 29.700 0.045 0.000 1.015 95 E HN 0.179 nan 8.360 nan 0.000 0.417 96 S N 1.699 117.424 115.700 0.043 0.000 2.601 96 S HA 0.490 4.959 4.470 -0.002 0.000 0.271 96 S C -0.702 173.945 174.600 0.080 0.000 1.305 96 S CA -0.675 57.559 58.200 0.056 0.000 1.022 96 S CB 0.482 63.692 63.200 0.016 0.000 0.940 96 S HN 0.266 nan 8.310 nan 0.000 0.525 97 V N 3.416 123.406 119.914 0.125 0.000 2.686 97 V HA 0.502 4.621 4.120 -0.002 0.000 0.306 97 V C -0.570 175.605 176.094 0.134 0.000 1.065 97 V CA -0.694 61.701 62.300 0.159 0.000 0.894 97 V CB 2.267 34.233 31.823 0.239 0.000 1.004 97 V HN 0.940 nan 8.190 nan 0.000 0.424 98 T N 6.056 120.660 114.554 0.084 0.000 2.841 98 T HA 0.667 5.016 4.350 -0.002 0.000 0.285 98 T C -0.616 174.131 174.700 0.077 0.000 0.991 98 T CA -0.363 61.762 62.100 0.042 0.000 0.966 98 T CB 0.993 69.851 68.868 -0.016 0.000 0.962 98 T HN 0.369 nan 8.240 nan 0.000 0.438 99 L N 5.244 126.530 121.223 0.105 0.000 2.334 99 L HA 0.591 4.930 4.340 -0.002 0.000 0.276 99 L C -2.054 174.873 176.870 0.095 0.000 1.014 99 L CA -2.466 52.440 54.840 0.109 0.000 0.815 99 L CB 1.798 43.934 42.059 0.127 0.000 1.268 99 L HN 0.350 nan 8.230 nan 0.000 0.428 100 P HA 0.141 nan 4.420 nan 0.000 0.279 100 P C 0.017 177.381 177.300 0.107 0.000 1.282 100 P CA -0.478 62.687 63.100 0.107 0.000 0.788 100 P CB 0.988 32.775 31.700 0.144 0.000 1.139 101 A N 0.186 123.061 122.820 0.091 0.000 2.209 101 A HA -0.078 4.241 4.320 -0.002 0.000 0.212 101 A C 1.007 178.646 177.584 0.092 0.000 1.158 101 A CA 1.297 53.384 52.037 0.082 0.000 0.742 101 A CB -1.101 17.937 19.000 0.063 0.000 0.790 101 A HN 0.635 nan 8.150 nan 0.000 0.472 102 D N -1.744 118.732 120.400 0.128 0.000 2.501 102 D HA 0.324 4.963 4.640 -0.002 0.000 0.224 102 D C -0.283 176.114 176.300 0.162 0.000 1.202 102 D CA -0.219 53.869 54.000 0.146 0.000 0.829 102 D CB -0.082 40.820 40.800 0.170 0.000 1.023 102 D HN 0.193 nan 8.370 nan 0.000 0.499 103 L N 0.491 121.785 121.223 0.117 0.000 2.381 103 L HA 0.597 4.936 4.340 -0.002 0.000 0.268 103 L C -1.367 175.495 176.870 -0.013 0.000 0.997 103 L CA -1.162 53.697 54.840 0.032 0.000 0.818 103 L CB 2.363 44.421 42.059 -0.002 0.000 1.310 103 L HN -0.102 nan 8.230 nan 0.000 0.416 104 V N 3.499 123.365 119.914 -0.081 0.000 2.604 104 V HA 0.894 5.013 4.120 -0.002 0.000 0.305 104 V C 0.059 175.874 176.094 -0.466 0.000 1.043 104 V CA -0.046 62.084 62.300 -0.283 0.000 0.888 104 V CB 1.773 33.394 31.823 -0.336 0.000 0.995 104 V HN 0.858 nan 8.190 nan 0.000 0.429 105 G N 4.678 113.096 108.800 -0.637 0.000 2.412 105 G HA2 0.595 4.554 3.960 -0.002 0.000 0.318 105 G HA3 0.595 4.554 3.960 -0.002 0.000 0.318 105 G C -1.715 172.478 174.900 -1.179 0.000 1.146 105 G CA -0.562 44.082 45.100 -0.760 0.000 0.882 105 G HN 0.748 nan 8.290 nan 0.000 0.501 106 W N 1.275 122.268 121.300 -0.511 0.000 2.715 106 W HA 0.451 5.110 4.660 -0.002 0.000 0.331 106 W C -0.751 175.514 176.519 -0.424 0.000 1.031 106 W CA -0.904 56.105 57.345 -0.561 0.000 1.237 106 W CB 2.017 31.139 29.460 -0.562 0.000 1.378 106 W HN 0.380 nan 8.180 nan 0.000 0.454 107 L N 4.897 126.047 121.223 -0.123 0.000 2.265 107 L HA 0.463 4.802 4.340 -0.002 0.000 0.288 107 L C -0.384 176.535 176.870 0.081 0.000 1.058 107 L CA 0.114 54.920 54.840 -0.057 0.000 0.809 107 L CB 0.124 42.132 42.059 -0.085 0.000 1.179 107 L HN 0.287 nan 8.230 nan 0.000 0.429 108 D N 3.522 123.954 120.400 0.053 0.000 2.181 108 D HA 0.500 5.139 4.640 -0.002 0.000 0.248 108 D C 0.124 176.455 176.300 0.052 0.000 1.020 108 D CA -0.111 53.934 54.000 0.075 0.000 0.891 108 D CB 1.858 42.687 40.800 0.049 0.000 1.187 108 D HN 0.723 nan 8.370 nan 0.000 0.443 109 G N 0.571 109.407 108.800 0.060 0.000 2.562 109 G HA2 0.320 4.279 3.960 -0.002 0.000 0.275 109 G HA3 0.320 4.279 3.960 -0.002 0.000 0.275 109 G C -0.088 174.837 174.900 0.041 0.000 1.196 109 G CA -0.641 44.497 45.100 0.064 0.000 0.908 109 G HN 0.296 nan 8.290 nan 0.000 0.524 110 R N 0.449 120.970 120.500 0.035 0.000 2.389 110 R HA 0.197 4.536 4.340 -0.002 0.000 0.295 110 R C 1.320 177.630 176.300 0.016 0.000 1.075 110 R CA -0.052 56.060 56.100 0.020 0.000 1.005 110 R CB 1.357 31.665 30.300 0.013 0.000 0.987 110 R HN 0.532 nan 8.270 nan 0.000 0.452 111 S N 1.678 117.385 115.700 0.011 0.000 2.368 111 S HA -0.170 4.298 4.470 -0.002 0.000 0.225 111 S C 1.968 176.571 174.600 0.006 0.000 1.030 111 S CA 1.892 60.097 58.200 0.009 0.000 0.999 111 S CB -0.053 63.150 63.200 0.005 0.000 0.844 111 S HN 0.782 nan 8.310 nan 0.000 0.459 112 S N 1.663 117.364 115.700 0.002 0.000 2.400 112 S HA -0.025 4.444 4.470 -0.002 0.000 0.232 112 S C 1.875 176.472 174.600 -0.005 0.000 1.025 112 S CA 1.300 59.500 58.200 -0.001 0.000 0.993 112 S CB -0.816 62.383 63.200 -0.003 0.000 0.808 112 S HN 0.576 nan 8.310 nan 0.000 0.478 113 L N 1.066 122.285 121.223 -0.006 0.000 2.131 113 L HA 0.114 4.453 4.340 -0.002 0.000 0.206 113 L C 3.201 180.068 176.870 -0.005 0.000 1.087 113 L CA 0.957 55.788 54.840 -0.015 0.000 0.767 113 L CB -1.003 41.040 42.059 -0.027 0.000 0.917 113 L HN 0.456 nan 8.230 nan 0.000 0.441 114 A N 0.499 123.325 122.820 0.010 0.000 1.933 114 A HA -0.204 4.115 4.320 -0.002 0.000 0.218 114 A C 2.388 179.982 177.584 0.017 0.000 1.175 114 A CA 1.378 53.429 52.037 0.022 0.000 0.628 114 A CB -0.465 18.551 19.000 0.027 0.000 0.814 114 A HN 0.312 nan 8.150 nan 0.000 0.444 115 R N -0.710 119.795 120.500 0.009 0.000 2.120 115 R HA -0.011 4.328 4.340 -0.002 0.000 0.234 115 R C 1.317 177.620 176.300 0.004 0.000 1.123 115 R CA 1.260 57.365 56.100 0.007 0.000 0.975 115 R CB -0.358 29.943 30.300 0.003 0.000 0.866 115 R HN 0.514 nan 8.270 nan 0.000 0.446 116 L N -0.909 120.313 121.223 -0.001 0.000 2.591 116 L HA 0.210 4.549 4.340 -0.002 0.000 0.228 116 L C 1.130 177.996 176.870 -0.008 0.000 1.133 116 L CA 0.396 55.232 54.840 -0.007 0.000 0.880 116 L CB 0.499 42.549 42.059 -0.015 0.000 1.033 116 L HN 0.461 nan 8.230 nan 0.000 0.450 117 G N 0.091 108.893 108.800 0.003 0.000 2.201 117 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.212 117 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.212 117 G C -0.093 174.817 174.900 0.016 0.000 0.994 117 G CA -0.467 44.638 45.100 0.008 0.000 0.644 117 G HN 0.102 nan 8.290 nan 0.000 0.508 118 L N 2.159 123.387 121.223 0.008 0.000 2.485 118 L HA 0.697 5.036 4.340 -0.002 0.000 0.279 118 L C 0.627 177.551 176.870 0.089 0.000 1.124 118 L CA 0.293 55.145 54.840 0.019 0.000 0.888 118 L CB 0.277 42.309 42.059 -0.044 0.000 1.217 118 L HN 0.280 nan 8.230 nan 0.000 0.464 119 M N 5.254 124.952 119.600 0.165 0.000 2.129 119 M HA 0.472 4.951 4.480 -0.002 0.000 0.348 119 M C -1.013 175.434 176.300 0.246 0.000 1.116 119 M CA -0.498 54.919 55.300 0.196 0.000 1.022 119 M CB 1.289 34.040 32.600 0.252 0.000 1.599 119 M HN 0.313 nan 8.290 nan 0.000 0.449 120 V N 2.431 122.460 119.914 0.192 0.000 2.680 120 V HA 0.549 4.668 4.120 -0.002 0.000 0.309 120 V C 0.320 176.462 176.094 0.080 0.000 1.052 120 V CA -1.550 60.860 62.300 0.183 0.000 0.908 120 V CB 1.592 33.551 31.823 0.226 0.000 1.001 120 V HN 0.941 nan 8.190 nan 0.000 0.431 121 A N 2.900 125.736 122.820 0.026 0.000 2.133 121 A HA 0.203 4.522 4.320 -0.002 0.000 0.325 121 A C 1.259 178.852 177.584 0.016 0.000 1.034 121 A CA 1.487 53.526 52.037 0.003 0.000 1.390 121 A CB -0.941 18.045 19.000 -0.023 0.000 0.704 121 A HN 1.897 nan 8.150 nan 0.000 0.336 122 V N 1.026 120.920 119.914 -0.032 0.000 0.553 122 V HA -0.345 3.774 4.120 -0.002 0.000 0.092 122 V C 2.003 178.052 176.094 -0.075 0.000 2.050 122 V CA 2.794 65.070 62.300 -0.041 0.000 3.489 122 V CB -1.736 30.089 31.823 0.004 0.000 0.781 122 V HN 0.948 nan 8.190 nan 0.000 0.813 123 T N -1.475 113.047 114.554 -0.053 0.000 3.125 123 T HA 0.590 4.939 4.350 -0.002 0.000 0.252 123 T C 0.246 174.937 174.700 -0.015 0.000 0.981 123 T CA 0.903 62.975 62.100 -0.046 0.000 1.069 123 T CB 0.894 69.743 68.868 -0.033 0.000 1.091 123 T HN 1.325 nan 8.240 nan 0.000 0.460 124 A N 2.523 125.349 122.820 0.011 0.000 2.586 124 A HA 0.522 4.841 4.320 -0.002 0.000 0.320 124 A C 0.222 177.870 177.584 0.107 0.000 1.281 124 A CA -0.584 51.491 52.037 0.063 0.000 0.775 124 A CB -0.005 18.992 19.000 -0.006 0.000 1.122 124 A HN 0.540 nan 8.150 nan 0.000 0.470 125 H N 0.954 120.037 119.070 0.021 0.000 2.517 125 H HA 0.227 4.783 4.556 -0.002 0.000 0.282 125 H C 0.219 175.546 175.328 -0.000 0.000 1.023 125 H CA -0.242 55.820 56.048 0.023 0.000 1.169 125 H CB -0.112 29.702 29.762 0.087 0.000 1.454 125 H HN 0.525 nan 8.280 nan 0.000 0.556 126 R N 1.474 121.926 120.500 -0.081 0.000 2.254 126 R HA 0.308 4.647 4.340 -0.002 0.000 0.318 126 R C -0.831 175.127 176.300 -0.570 0.000 1.031 126 R CA -0.639 55.150 56.100 -0.519 0.000 0.905 126 R CB 0.510 30.582 30.300 -0.379 0.000 1.050 126 R HN 0.071 nan 8.270 nan 0.000 0.456 127 I N 4.026 124.171 120.570 -0.708 0.000 2.339 127 I HA 0.240 4.409 4.170 -0.002 0.000 0.290 127 I C 0.130 175.963 176.117 -0.474 0.000 0.994 127 I CA -0.649 60.280 61.300 -0.618 0.000 1.191 127 I CB 1.257 38.941 38.000 -0.526 0.000 1.343 127 I HN 0.510 nan 8.210 nan 0.000 0.458 128 D N 7.796 127.992 120.400 -0.341 0.000 2.329 128 D HA 0.253 4.892 4.640 -0.002 0.000 0.246 128 D C -2.231 174.056 176.300 -0.022 0.000 1.111 128 D CA -0.986 52.914 54.000 -0.166 0.000 0.941 128 D CB 1.084 41.861 40.800 -0.037 0.000 1.169 128 D HN 0.263 nan 8.370 nan 0.000 0.441 129 P HA -0.006 nan 4.420 nan 0.000 0.261 129 P C 0.787 178.166 177.300 0.131 0.000 1.183 129 P CA 0.486 63.625 63.100 0.064 0.000 0.761 129 P CB 0.577 32.312 31.700 0.058 0.000 0.785 130 G N 2.589 111.467 108.800 0.130 0.000 2.241 130 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.244 130 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.244 130 G C 0.049 175.045 174.900 0.160 0.000 0.998 130 G CA -0.233 44.955 45.100 0.145 0.000 0.621 130 G HN 0.630 nan 8.290 nan 0.000 0.519 131 W N 1.908 123.184 121.300 -0.039 0.000 2.314 131 W HA 0.493 5.152 4.660 -0.002 0.000 0.339 131 W C -0.132 176.349 176.519 -0.063 0.000 1.293 131 W CA 1.067 58.309 57.345 -0.171 0.000 1.288 131 W CB 0.832 30.098 29.460 -0.324 0.000 1.186 131 W HN 0.407 nan 8.180 nan 0.000 0.566 132 S N 4.476 119.586 115.700 -0.985 0.000 2.736 132 S HA 0.711 5.180 4.470 -0.002 0.000 0.285 132 S C -0.360 173.633 174.600 -1.013 0.000 1.163 132 S CA 0.333 58.099 58.200 -0.723 0.000 1.025 132 S CB 0.582 63.574 63.200 -0.346 0.000 1.030 132 S HN 1.103 nan 8.310 nan 0.000 0.486 133 G N 2.203 110.648 108.800 -0.593 0.000 2.359 133 G HA2 0.212 4.171 3.960 -0.002 0.000 0.293 133 G HA3 0.212 4.171 3.960 -0.002 0.000 0.293 133 G C -0.692 174.324 174.900 0.193 0.000 1.300 133 G CA -0.398 44.553 45.100 -0.248 0.000 0.888 133 G HN 0.899 nan 8.290 nan 0.000 0.541 134 C N -0.212 119.189 119.300 0.168 0.000 2.703 134 C HA 0.450 4.909 4.460 -0.002 0.000 0.411 134 C C 1.120 176.291 174.990 0.302 0.000 1.290 134 C CA 0.116 59.244 59.018 0.183 0.000 2.054 134 C CB -0.781 27.002 27.740 0.071 0.000 2.732 134 C HN 0.483 nan 8.230 nan 0.000 0.650 135 I N 2.455 123.085 120.570 0.100 0.000 2.315 135 I HA 0.203 4.372 4.170 -0.002 0.000 0.291 135 I C 0.012 176.058 176.117 -0.118 0.000 1.006 135 I CA -0.085 61.163 61.300 -0.085 0.000 1.265 135 I CB 0.696 38.593 38.000 -0.172 0.000 1.387 135 I HN 0.358 nan 8.210 nan 0.000 0.475 136 V N 7.766 127.591 119.914 -0.148 0.000 2.572 136 V HA 0.153 4.272 4.120 -0.002 0.000 0.291 136 V C 0.296 176.239 176.094 -0.252 0.000 1.039 136 V CA -0.053 62.139 62.300 -0.180 0.000 1.055 136 V CB 0.676 32.414 31.823 -0.141 0.000 0.969 136 V HN 0.457 nan 8.190 nan 0.000 0.482 137 L N 4.782 125.801 121.223 -0.341 0.000 2.346 137 L HA 0.623 4.962 4.340 -0.002 0.000 0.274 137 L C -0.543 175.973 176.870 -0.589 0.000 1.007 137 L CA -0.787 53.767 54.840 -0.475 0.000 0.818 137 L CB 1.974 43.652 42.059 -0.635 0.000 1.284 137 L HN 0.617 nan 8.230 nan 0.000 0.424 138 E N 2.371 122.287 120.200 -0.474 0.000 2.158 138 E HA 0.537 4.886 4.350 -0.002 0.000 0.271 138 E C -1.327 175.078 176.600 -0.325 0.000 0.911 138 E CA -0.247 55.940 56.400 -0.355 0.000 0.767 138 E CB 1.225 30.845 29.700 -0.134 0.000 1.120 138 E HN 0.196 nan 8.360 nan 0.000 0.405 139 F N 1.897 121.883 119.950 0.060 0.000 2.425 139 F HA 0.479 5.005 4.527 -0.002 0.000 0.331 139 F C -0.432 175.493 175.800 0.209 0.000 1.085 139 F CA -1.264 56.801 58.000 0.107 0.000 1.028 139 F CB 1.085 40.135 39.000 0.084 0.000 1.177 139 F HN 0.414 nan 8.300 nan 0.000 0.487 140 Y N 2.550 123.010 120.300 0.268 0.000 2.373 140 Y HA 0.340 4.889 4.550 -0.002 0.000 0.336 140 Y C -0.836 175.157 175.900 0.155 0.000 0.979 140 Y CA -1.349 56.865 58.100 0.190 0.000 1.080 140 Y CB 1.207 39.749 38.460 0.137 0.000 1.190 140 Y HN 0.541 nan 8.280 nan 0.000 0.446 141 N N 3.051 121.488 118.700 -0.439 0.000 2.521 141 N HA 0.065 4.804 4.740 -0.002 0.000 0.236 141 N C 0.108 175.309 175.510 -0.514 0.000 1.067 141 N CA 0.371 53.226 53.050 -0.325 0.000 0.939 141 N CB 0.842 39.221 38.487 -0.182 0.000 1.201 141 N HN 0.679 nan 8.380 nan 0.000 0.511 142 S N 0.756 116.333 115.700 -0.205 0.000 2.593 142 S HA 0.219 4.688 4.470 -0.002 0.000 0.217 142 S C 1.015 175.609 174.600 -0.009 0.000 0.966 142 S CA -0.366 57.822 58.200 -0.020 0.000 0.914 142 S CB 0.065 63.372 63.200 0.179 0.000 0.776 142 S HN 0.422 nan 8.310 nan 0.000 0.523 143 G N 0.912 109.687 108.800 -0.042 0.000 2.568 143 G HA2 0.415 4.374 3.960 -0.002 0.000 0.293 143 G HA3 0.415 4.374 3.960 -0.002 0.000 0.293 143 G C 0.320 175.211 174.900 -0.015 0.000 1.347 143 G CA -0.746 44.344 45.100 -0.016 0.000 1.039 143 G HN 0.210 nan 8.290 nan 0.000 0.523 144 K N -1.577 118.821 120.400 -0.003 0.000 2.166 144 K HA 0.169 4.488 4.320 -0.002 0.000 0.201 144 K C 0.332 176.937 176.600 0.009 0.000 1.052 144 K CA 0.190 56.480 56.287 0.004 0.000 0.969 144 K CB -0.147 32.356 32.500 0.006 0.000 0.761 144 K HN 0.214 nan 8.250 nan 0.000 0.459 145 L N 1.279 122.506 121.223 0.007 0.000 2.358 145 L HA 0.368 4.707 4.340 -0.002 0.000 0.268 145 L C -2.360 174.518 176.870 0.013 0.000 1.032 145 L CA -2.399 52.451 54.840 0.017 0.000 0.805 145 L CB 0.762 42.828 42.059 0.011 0.000 1.253 145 L HN -0.058 nan 8.230 nan 0.000 0.452 146 P HA 0.219 nan 4.420 nan 0.000 0.269 146 P C -1.215 176.059 177.300 -0.044 0.000 1.209 146 P CA -0.026 63.050 63.100 -0.040 0.000 0.776 146 P CB 0.399 32.061 31.700 -0.063 0.000 0.876 147 L N 1.545 122.716 121.223 -0.086 0.000 2.325 147 L HA 0.631 4.970 4.340 -0.002 0.000 0.281 147 L C 0.212 177.002 176.870 -0.132 0.000 1.004 147 L CA -0.995 53.793 54.840 -0.086 0.000 0.823 147 L CB 1.699 43.700 42.059 -0.097 0.000 1.236 147 L HN 0.306 nan 8.230 nan 0.000 0.415 148 A N 5.549 128.274 122.820 -0.158 0.000 2.276 148 A HA 0.752 5.071 4.320 -0.002 0.000 0.300 148 A C -0.472 176.961 177.584 -0.251 0.000 1.235 148 A CA -0.331 51.496 52.037 -0.350 0.000 0.867 148 A CB 0.223 18.980 19.000 -0.405 0.000 1.137 148 A HN 0.677 nan 8.150 nan 0.000 0.527 149 L N 2.822 123.900 121.223 -0.242 0.000 2.329 149 L HA 0.633 4.972 4.340 -0.002 0.000 0.279 149 L C 0.271 177.077 176.870 -0.107 0.000 1.014 149 L CA -0.491 54.260 54.840 -0.149 0.000 0.814 149 L CB 1.672 43.657 42.059 -0.124 0.000 1.257 149 L HN 0.717 nan 8.230 nan 0.000 0.424 150 R N 2.437 122.912 120.500 -0.042 0.000 2.494 150 R HA 0.456 4.795 4.340 -0.002 0.000 0.305 150 R C -2.561 173.787 176.300 0.080 0.000 0.959 150 R CA -1.913 54.192 56.100 0.007 0.000 0.864 150 R CB 1.798 32.084 30.300 -0.022 0.000 1.159 150 R HN 0.280 nan 8.270 nan 0.000 0.446 151 P HA -0.076 nan 4.420 nan 0.000 0.261 151 P C 0.598 177.934 177.300 0.060 0.000 1.173 151 P CA 1.252 64.423 63.100 0.118 0.000 0.760 151 P CB 0.586 32.361 31.700 0.125 0.000 0.783 152 G N 1.973 110.800 108.800 0.044 0.000 2.213 152 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.226 152 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.226 152 G C 0.221 175.135 174.900 0.022 0.000 0.992 152 G CA 0.197 45.314 45.100 0.029 0.000 0.632 152 G HN 0.655 nan 8.290 nan 0.000 0.511 153 M N 0.998 120.612 119.600 0.022 0.000 2.240 153 M HA 0.673 5.152 4.480 -0.002 0.000 0.333 153 M C 0.607 176.915 176.300 0.014 0.000 1.110 153 M CA -0.369 54.937 55.300 0.010 0.000 1.173 153 M CB 0.499 33.096 32.600 -0.005 0.000 1.458 153 M HN 0.028 nan 8.290 nan 0.000 0.458 154 L N 2.613 123.841 121.223 0.010 0.000 2.513 154 L HA 0.035 4.374 4.340 -0.002 0.000 0.272 154 L C 0.640 177.519 176.870 0.014 0.000 1.187 154 L CA 0.000 54.849 54.840 0.014 0.000 0.895 154 L CB 0.298 42.364 42.059 0.011 0.000 1.147 154 L HN 0.828 nan 8.230 nan 0.000 0.483 155 I N 1.094 121.683 120.570 0.031 0.000 4.456 155 I HA 0.411 4.580 4.170 -0.002 0.000 0.329 155 I C 0.654 176.811 176.117 0.067 0.000 1.313 155 I CA 0.305 61.636 61.300 0.053 0.000 1.205 155 I CB 0.863 38.925 38.000 0.103 0.000 1.179 155 I HN 0.612 nan 8.210 nan 0.000 0.419 156 G N 0.144 108.970 108.800 0.044 0.000 2.554 156 G HA2 0.720 4.679 3.960 -0.002 0.000 0.306 156 G HA3 0.720 4.679 3.960 -0.002 0.000 0.306 156 G C -1.943 172.965 174.900 0.014 0.000 1.320 156 G CA -0.086 45.035 45.100 0.034 0.000 0.800 156 G HN 0.327 nan 8.290 nan 0.000 0.481 157 A N -0.321 122.498 122.820 -0.002 0.000 2.437 157 A HA 0.731 5.050 4.320 -0.002 0.000 0.293 157 A C -1.071 176.472 177.584 -0.068 0.000 1.038 157 A CA -0.409 51.618 52.037 -0.016 0.000 0.708 157 A CB 1.186 20.183 19.000 -0.005 0.000 1.251 157 A HN 0.744 nan 8.150 nan 0.000 0.409 158 L N 2.573 123.727 121.223 -0.116 0.000 2.289 158 L HA 0.617 4.956 4.340 -0.002 0.000 0.285 158 L C 0.679 177.291 176.870 -0.429 0.000 1.049 158 L CA -0.286 54.356 54.840 -0.330 0.000 0.804 158 L CB 1.859 43.686 42.059 -0.386 0.000 1.195 158 L HN 0.892 nan 8.230 nan 0.000 0.428 159 S N 2.321 117.711 115.700 -0.515 0.000 2.600 159 S HA 0.778 5.247 4.470 -0.002 0.000 0.300 159 S C -0.957 173.263 174.600 -0.634 0.000 1.087 159 S CA -0.663 57.303 58.200 -0.390 0.000 0.965 159 S CB 1.768 64.913 63.200 -0.092 0.000 1.089 159 S HN 0.281 nan 8.310 nan 0.000 0.496 160 F N 0.160 120.089 119.950 -0.034 0.000 2.547 160 F HA 0.572 5.099 4.527 -0.001 0.000 0.316 160 F C 0.091 175.821 175.800 -0.116 0.000 1.121 160 F CA -0.521 57.401 58.000 -0.131 0.000 0.911 160 F CB 2.231 41.070 39.000 -0.268 0.000 1.179 160 F HN 0.741 nan 8.300 nan 0.000 0.443 161 E N 4.343 124.596 120.200 0.089 0.000 2.216 161 E HA 0.414 4.763 4.350 -0.002 0.000 0.260 161 E C -2.766 173.841 176.600 0.012 0.000 0.880 161 E CA -2.584 53.867 56.400 0.084 0.000 0.765 161 E CB 2.057 31.918 29.700 0.269 0.000 1.174 161 E HN 0.166 nan 8.360 nan 0.000 0.417 162 P HA 0.003 nan 4.420 nan 0.000 0.268 162 P C -0.446 176.905 177.300 0.085 0.000 1.204 162 P CA 0.279 63.401 63.100 0.036 0.000 0.768 162 P CB 0.524 32.288 31.700 0.107 0.000 0.842 163 L N 1.613 122.896 121.223 0.099 0.000 2.479 163 L HA 0.149 4.488 4.340 -0.002 0.000 0.249 163 L C 1.850 178.775 176.870 0.092 0.000 1.178 163 L CA -0.079 54.816 54.840 0.092 0.000 0.811 163 L CB 0.151 42.260 42.059 0.083 0.000 1.187 163 L HN 0.406 nan 8.230 nan 0.000 0.480 164 S N -1.185 114.562 115.700 0.077 0.000 2.515 164 S HA 0.154 4.623 4.470 -0.002 0.000 0.231 164 S C 0.578 175.217 174.600 0.065 0.000 0.987 164 S CA 0.279 58.519 58.200 0.067 0.000 0.936 164 S CB -0.240 62.993 63.200 0.056 0.000 0.766 164 S HN 0.914 nan 8.310 nan 0.000 0.528 165 G N 0.762 109.604 108.800 0.070 0.000 2.368 165 G HA2 0.484 4.443 3.960 -0.002 0.000 0.293 165 G HA3 0.484 4.443 3.960 -0.002 0.000 0.293 165 G C -3.592 171.349 174.900 0.068 0.000 1.467 165 G CA -1.088 44.050 45.100 0.063 0.000 0.804 165 G HN 0.042 nan 8.290 nan 0.000 0.535 166 P HA 0.455 nan 4.420 nan 0.000 0.271 166 P C 0.130 177.461 177.300 0.051 0.000 1.220 166 P CA 0.107 63.243 63.100 0.061 0.000 0.768 166 P CB 1.255 32.983 31.700 0.048 0.000 0.848 167 A N 3.636 126.489 122.820 0.055 0.000 2.440 167 A HA 0.170 4.489 4.320 -0.002 0.000 0.251 167 A C 1.529 179.137 177.584 0.040 0.000 1.089 167 A CA -0.384 51.682 52.037 0.049 0.000 0.779 167 A CB -0.076 18.957 19.000 0.055 0.000 1.022 167 A HN 0.398 nan 8.150 nan 0.000 0.492 168 V N 2.858 122.792 119.914 0.033 0.000 2.427 168 V HA -0.109 4.010 4.120 -0.002 0.000 0.248 168 V C 1.312 177.419 176.094 0.022 0.000 1.051 168 V CA 1.762 64.076 62.300 0.024 0.000 1.048 168 V CB -0.653 31.182 31.823 0.020 0.000 0.666 168 V HN 0.803 nan 8.190 nan 0.000 0.456 169 R N 0.893 121.408 120.500 0.026 0.000 2.664 169 R HA 0.320 4.659 4.340 -0.002 0.000 0.281 169 R C -2.381 173.942 176.300 0.039 0.000 1.383 169 R CA -1.262 54.850 56.100 0.021 0.000 1.563 169 R CB 0.489 30.796 30.300 0.012 0.000 1.131 169 R HN 0.401 nan 8.270 nan 0.000 0.599 170 P HA -0.053 nan 4.420 nan 0.000 0.277 170 P C 0.265 177.635 177.300 0.117 0.000 1.276 170 P CA -0.398 62.758 63.100 0.093 0.000 0.788 170 P CB 0.730 32.483 31.700 0.087 0.000 1.114 171 Y N 0.522 120.849 120.300 0.044 0.000 2.207 171 Y HA -0.206 4.343 4.550 -0.002 0.000 0.287 171 Y C 1.457 177.369 175.900 0.020 0.000 1.156 171 Y CA 1.687 59.822 58.100 0.059 0.000 1.182 171 Y CB -0.313 38.227 38.460 0.133 0.000 0.979 171 Y HN 0.420 nan 8.280 nan 0.000 0.521 172 N N 0.000 118.761 118.700 0.101 0.000 1.763 172 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 172 N CA 0.000 53.055 53.050 0.008 0.000 0.885 172 N CB 0.000 38.496 38.487 0.015 0.000 1.341 172 N HN 0.000 nan 8.380 nan 0.000 0.667