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 3lv6_1_B DATA FIRST_RESID 9 DATA SEQUENCE MDVMNRLILA MDLMNRDDAL RVTGEVREYI DTVKIGYPLV LSEGMDIIAE DATA SEQUENCE FRKRFGCRII ADFKVADIPE TNEKICRATF KAGADAIIVH GFPGADSVRA DATA SEQUENCE CLNVAEEMGR EVFLLTEMSH PGAEMFIQGA ADEIARMGVD LGVKNYVGPS DATA SEQUENCE TRPERLSRLR EIIGQDSFLI SPGVGAQGGD PGETLRFADA IIVGRSIYLA DATA SEQUENCE DNPAAAAAGF IESIKDL 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 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.066 176.300 -0.390 0.000 1.140 9 M CA 0.000 54.989 55.300 -0.519 0.000 0.988 9 M CB 0.000 32.182 32.600 -0.697 0.000 1.302 10 D N 3.691 124.004 120.400 -0.145 0.000 2.464 10 D HA 0.502 5.327 4.640 0.308 0.000 0.243 10 D C -1.481 174.846 176.300 0.045 0.000 1.104 10 D CA -0.037 53.952 54.000 -0.018 0.000 0.883 10 D CB 1.393 42.187 40.800 -0.010 0.000 1.050 10 D HN 0.335 nan 8.370 nan 0.000 0.524 11 V N 5.432 125.423 119.914 0.129 0.000 2.385 11 V HA 0.205 4.510 4.120 0.308 0.000 0.269 11 V C 0.916 177.072 176.094 0.104 0.000 1.043 11 V CA -0.672 61.711 62.300 0.137 0.000 0.906 11 V CB 1.108 33.065 31.823 0.222 0.000 0.995 11 V HN 0.616 nan 8.190 nan 0.000 0.467 12 M N 5.781 125.427 119.600 0.077 0.000 2.260 12 M HA 0.083 4.747 4.480 0.308 0.000 0.348 12 M C 0.946 177.292 176.300 0.077 0.000 1.342 12 M CA 0.604 55.946 55.300 0.069 0.000 1.040 12 M CB -0.215 32.419 32.600 0.058 0.000 1.810 12 M HN 0.843 nan 8.290 nan 0.000 0.453 13 N N 3.399 122.144 118.700 0.076 0.000 2.732 13 N HA -0.238 4.687 4.740 0.308 0.000 0.250 13 N C -0.477 175.073 175.510 0.065 0.000 1.097 13 N CA 1.499 54.596 53.050 0.077 0.000 0.812 13 N CB -1.080 37.468 38.487 0.100 0.000 1.148 13 N HN 0.895 nan 8.380 nan 0.000 0.572 14 R N -2.511 118.032 120.500 0.071 0.000 3.758 14 R HA -0.216 4.309 4.340 0.308 0.000 0.299 14 R C -0.412 175.907 176.300 0.032 0.000 1.182 14 R CA 1.070 57.208 56.100 0.062 0.000 0.809 14 R CB -1.650 28.677 30.300 0.044 0.000 1.249 14 R HN 0.310 nan 8.270 nan 0.000 0.497 15 L N 0.785 122.028 121.223 0.033 0.000 2.404 15 L HA 0.541 5.065 4.340 0.308 0.000 0.272 15 L C -0.606 176.261 176.870 -0.005 0.000 0.980 15 L CA -0.592 54.242 54.840 -0.009 0.000 0.836 15 L CB 1.585 43.640 42.059 -0.006 0.000 1.238 15 L HN 0.094 nan 8.230 nan 0.000 0.408 16 I N 5.443 125.992 120.570 -0.035 0.000 2.378 16 I HA 0.307 4.662 4.170 0.308 0.000 0.291 16 I C -0.644 175.441 176.117 -0.054 0.000 0.992 16 I CA -0.884 60.397 61.300 -0.032 0.000 1.154 16 I CB 1.808 39.783 38.000 -0.041 0.000 1.315 16 I HN 0.493 nan 8.210 nan 0.000 0.448 17 L N 7.195 128.401 121.223 -0.028 0.000 2.313 17 L HA 0.463 4.987 4.340 0.308 0.000 0.282 17 L C 0.382 177.249 176.870 -0.005 0.000 1.092 17 L CA 0.159 54.992 54.840 -0.011 0.000 0.831 17 L CB 0.871 42.942 42.059 0.019 0.000 1.159 17 L HN 0.693 nan 8.230 nan 0.000 0.442 18 A N 6.322 129.154 122.820 0.021 0.000 2.527 18 A HA 0.398 4.903 4.320 0.308 0.000 0.313 18 A C 0.085 177.720 177.584 0.085 0.000 1.410 18 A CA -0.494 51.564 52.037 0.034 0.000 1.060 18 A CB -0.455 18.576 19.000 0.052 0.000 1.137 18 A HN 0.761 nan 8.150 nan 0.000 0.542 19 M N 3.031 122.618 119.600 -0.022 0.000 2.725 19 M HA 0.228 4.892 4.480 0.308 0.000 0.322 19 M C -0.641 175.527 176.300 -0.220 0.000 1.393 19 M CA -0.664 54.575 55.300 -0.103 0.000 1.452 19 M CB -0.469 32.113 32.600 -0.031 0.000 1.242 19 M HN 0.490 nan 8.290 nan 0.000 0.487 20 D N 3.403 123.556 120.400 -0.412 0.000 2.388 20 D HA 0.169 4.993 4.640 0.308 0.000 0.221 20 D C 0.158 176.186 176.300 -0.454 0.000 1.133 20 D CA 0.157 53.964 54.000 -0.322 0.000 0.831 20 D CB 0.117 40.873 40.800 -0.074 0.000 0.962 20 D HN 0.480 nan 8.370 nan 0.000 0.502 21 L N 0.234 121.088 121.223 -0.615 0.000 2.467 21 L HA 0.161 4.685 4.340 0.308 0.000 0.270 21 L C 1.522 178.308 176.870 -0.140 0.000 1.205 21 L CA 0.251 54.888 54.840 -0.339 0.000 0.828 21 L CB 0.662 42.571 42.059 -0.250 0.000 1.101 21 L HN -0.198 nan 8.230 nan 0.000 0.479 22 M N 1.737 121.298 119.600 -0.065 0.000 2.412 22 M HA 0.155 4.820 4.480 0.308 0.000 0.315 22 M C -0.625 175.676 176.300 0.001 0.000 1.092 22 M CA -0.146 55.140 55.300 -0.024 0.000 0.974 22 M CB 0.086 32.678 32.600 -0.013 0.000 1.437 22 M HN 0.698 nan 8.290 nan 0.000 0.524 23 N N -1.175 117.531 118.700 0.010 0.000 2.225 23 N HA 0.344 5.269 4.740 0.308 0.000 0.298 23 N C 0.159 175.700 175.510 0.051 0.000 1.076 23 N CA -0.941 52.126 53.050 0.028 0.000 0.792 23 N CB 1.332 39.834 38.487 0.025 0.000 1.498 23 N HN -0.067 nan 8.380 nan 0.000 0.474 24 R N 0.744 121.282 120.500 0.063 0.000 2.083 24 R HA -0.180 4.344 4.340 0.308 0.000 0.237 24 R C 0.251 176.600 176.300 0.082 0.000 1.137 24 R CA 2.000 58.156 56.100 0.094 0.000 0.951 24 R CB -0.302 30.046 30.300 0.080 0.000 0.851 24 R HN 0.701 nan 8.270 nan 0.000 0.434 25 D N 0.473 120.906 120.400 0.054 0.000 2.092 25 D HA -0.155 4.670 4.640 0.308 0.000 0.193 25 D C 1.533 177.862 176.300 0.049 0.000 0.994 25 D CA 1.401 55.427 54.000 0.044 0.000 0.828 25 D CB -0.399 40.421 40.800 0.033 0.000 0.963 25 D HN 0.270 nan 8.370 nan 0.000 0.450 26 D N 0.229 120.658 120.400 0.048 0.000 2.117 26 D HA -0.071 4.753 4.640 0.308 0.000 0.198 26 D C 1.990 178.325 176.300 0.058 0.000 0.982 26 D CA 1.184 55.213 54.000 0.048 0.000 0.828 26 D CB -0.280 40.544 40.800 0.039 0.000 0.967 26 D HN 0.140 nan 8.370 nan 0.000 0.464 27 A N 0.745 123.612 122.820 0.078 0.000 1.902 27 A HA -0.107 4.398 4.320 0.308 0.000 0.217 27 A C 2.404 180.078 177.584 0.151 0.000 1.181 27 A CA 0.890 53.008 52.037 0.135 0.000 0.623 27 A CB -0.754 18.373 19.000 0.212 0.000 0.818 27 A HN 0.186 nan 8.150 nan 0.000 0.443 28 L N -1.205 120.081 121.223 0.106 0.000 2.056 28 L HA -0.136 4.389 4.340 0.308 0.000 0.207 28 L C 2.790 179.708 176.870 0.080 0.000 1.078 28 L CA 1.583 56.451 54.840 0.047 0.000 0.749 28 L CB -0.452 41.619 42.059 0.020 0.000 0.901 28 L HN 0.447 nan 8.230 nan 0.000 0.433 29 R N 0.093 120.629 120.500 0.059 0.000 2.070 29 R HA -0.140 4.385 4.340 0.308 0.000 0.233 29 R C 2.226 178.545 176.300 0.032 0.000 1.137 29 R CA 1.651 57.781 56.100 0.051 0.000 0.945 29 R CB -0.202 30.125 30.300 0.045 0.000 0.845 29 R HN 0.138 nan 8.270 nan 0.000 0.430 30 V N 0.563 120.497 119.914 0.034 0.000 2.343 30 V HA -0.217 4.087 4.120 0.308 0.000 0.247 30 V C 2.244 178.323 176.094 -0.025 0.000 1.051 30 V CA 2.284 64.605 62.300 0.035 0.000 1.036 30 V CB -0.569 31.300 31.823 0.077 0.000 0.654 30 V HN 0.487 nan 8.190 nan 0.000 0.451 31 T N 0.413 114.906 114.554 -0.102 0.000 2.746 31 T HA -0.129 4.406 4.350 0.308 0.000 0.267 31 T C 1.934 176.330 174.700 -0.506 0.000 1.039 31 T CA 1.550 63.451 62.100 -0.331 0.000 1.142 31 T CB -0.674 67.870 68.868 -0.540 0.000 0.866 31 T HN 0.619 nan 8.240 nan 0.000 0.444 32 G N 1.270 109.870 108.800 -0.332 0.000 2.422 32 G HA2 -0.201 3.944 3.960 0.308 0.000 0.218 32 G HA3 -0.201 3.944 3.960 0.308 0.000 0.218 32 G C 1.430 176.302 174.900 -0.047 0.000 1.146 32 G CA 0.638 45.687 45.100 -0.086 0.000 0.769 32 G HN 0.524 nan 8.290 nan 0.000 0.547 33 E N -0.230 119.959 120.200 -0.018 0.000 2.204 33 E HA -0.051 4.484 4.350 0.308 0.000 0.194 33 E C 2.374 179.013 176.600 0.066 0.000 0.989 33 E CA 1.152 57.571 56.400 0.031 0.000 0.824 33 E CB 0.040 29.770 29.700 0.050 0.000 0.756 33 E HN 0.512 nan 8.360 nan 0.000 0.477 34 V N -0.831 119.109 119.914 0.042 0.000 3.483 34 V HA 0.144 4.449 4.120 0.308 0.000 0.301 34 V C 1.827 177.962 176.094 0.068 0.000 1.389 34 V CA 0.023 62.423 62.300 0.167 0.000 1.101 34 V CB -0.129 31.786 31.823 0.153 0.000 0.971 34 V HN 0.129 nan 8.190 nan 0.000 0.434 35 R N 2.591 123.041 120.500 -0.083 0.000 2.127 35 R HA -0.196 4.329 4.340 0.308 0.000 0.238 35 R C 1.865 178.100 176.300 -0.108 0.000 1.134 35 R CA 2.010 58.034 56.100 -0.128 0.000 0.975 35 R CB -0.694 29.530 30.300 -0.127 0.000 0.865 35 R HN 0.777 nan 8.270 nan 0.000 0.447 36 E N 0.224 120.290 120.200 -0.224 0.000 2.338 36 E HA -0.179 4.356 4.350 0.308 0.000 0.197 36 E C 0.653 177.034 176.600 -0.364 0.000 1.007 36 E CA 0.805 56.999 56.400 -0.342 0.000 0.849 36 E CB -0.185 29.215 29.700 -0.500 0.000 0.774 36 E HN 0.582 nan 8.360 nan 0.000 0.506 37 Y N 1.311 121.612 120.300 0.001 0.000 2.478 37 Y HA 0.313 5.048 4.550 0.308 0.000 0.261 37 Y C 1.201 177.106 175.900 0.008 0.000 1.127 37 Y CA -0.333 57.774 58.100 0.011 0.000 1.288 37 Y CB 0.324 38.796 38.460 0.020 0.000 1.084 37 Y HN 0.126 nan 8.280 nan 0.000 0.530 38 I N -2.936 117.697 120.570 0.105 0.000 3.074 38 I HA 0.527 4.882 4.170 0.308 0.000 0.310 38 I C -0.560 175.581 176.117 0.040 0.000 1.153 38 I CA -0.976 60.365 61.300 0.069 0.000 0.993 38 I CB 2.720 40.751 38.000 0.052 0.000 1.237 38 I HN -0.108 nan 8.210 nan 0.000 0.443 39 D N 0.242 120.670 120.400 0.046 0.000 2.562 39 D HA 0.186 5.011 4.640 0.308 0.000 0.246 39 D C -0.488 175.845 176.300 0.054 0.000 1.347 39 D CA -0.057 53.972 54.000 0.049 0.000 0.800 39 D CB 0.588 41.415 40.800 0.045 0.000 1.111 39 D HN 0.578 nan 8.370 nan 0.000 0.508 40 T N 0.144 114.727 114.554 0.047 0.000 3.011 40 T HA 0.518 5.052 4.350 0.308 0.000 0.303 40 T C -0.898 173.815 174.700 0.021 0.000 0.997 40 T CA -0.544 61.578 62.100 0.037 0.000 1.007 40 T CB 2.317 71.208 68.868 0.039 0.000 1.017 40 T HN -0.098 nan 8.240 nan 0.000 0.443 41 V N 3.333 123.258 119.914 0.018 0.000 2.540 41 V HA 0.506 4.810 4.120 0.308 0.000 0.302 41 V C 0.044 176.089 176.094 -0.082 0.000 1.035 41 V CA -1.006 61.292 62.300 -0.004 0.000 0.873 41 V CB 1.970 33.838 31.823 0.075 0.000 0.992 41 V HN 0.743 nan 8.190 nan 0.000 0.428 42 K N 5.178 125.514 120.400 -0.106 0.000 2.262 42 K HA 0.587 5.091 4.320 0.308 0.000 0.282 42 K C -1.051 175.443 176.600 -0.176 0.000 1.066 42 K CA -0.344 55.846 56.287 -0.161 0.000 0.901 42 K CB 0.612 33.021 32.500 -0.152 0.000 1.089 42 K HN 0.626 nan 8.250 nan 0.000 0.476 43 I N 3.673 124.105 120.570 -0.229 0.000 2.378 43 I HA 0.351 4.705 4.170 0.308 0.000 0.291 43 I C 0.578 176.603 176.117 -0.154 0.000 0.992 43 I CA -0.661 60.503 61.300 -0.228 0.000 1.154 43 I CB 1.940 39.754 38.000 -0.310 0.000 1.315 43 I HN 0.764 nan 8.210 nan 0.000 0.448 44 G N 3.334 112.094 108.800 -0.067 0.000 3.016 44 G HA2 0.301 4.446 3.960 0.308 0.000 0.270 44 G HA3 0.301 4.446 3.960 0.308 0.000 0.270 44 G C -0.156 174.788 174.900 0.072 0.000 1.352 44 G CA -0.158 44.943 45.100 0.001 0.000 1.060 44 G HN 0.447 nan 8.290 nan 0.000 0.538 45 Y N 0.455 120.806 120.300 0.086 0.000 2.293 45 Y HA 0.047 4.780 4.550 0.306 0.000 0.291 45 Y C 0.095 175.964 175.900 -0.052 0.000 1.137 45 Y CA 0.928 58.989 58.100 -0.064 0.000 1.202 45 Y CB -1.194 37.187 38.460 -0.131 0.000 0.990 45 Y HN 0.277 nan 8.280 nan 0.000 0.537 46 P HA -0.191 nan 4.420 nan 0.000 0.215 46 P C 1.888 179.200 177.300 0.019 0.000 1.153 46 P CA 1.276 64.403 63.100 0.044 0.000 0.853 46 P CB 0.004 31.714 31.700 0.015 0.000 0.788 47 L N -0.908 120.318 121.223 0.004 0.000 2.068 47 L HA -0.056 4.469 4.340 0.308 0.000 0.204 47 L C 2.214 179.096 176.870 0.020 0.000 1.076 47 L CA 1.672 56.507 54.840 -0.009 0.000 0.753 47 L CB -1.177 40.847 42.059 -0.058 0.000 0.910 47 L HN -0.216 nan 8.230 nan 0.000 0.439 48 V N -0.101 119.844 119.914 0.052 0.000 2.343 48 V HA -0.286 4.019 4.120 0.308 0.000 0.247 48 V C 2.496 178.616 176.094 0.043 0.000 1.051 48 V CA 1.963 64.306 62.300 0.071 0.000 1.036 48 V CB -0.487 31.418 31.823 0.136 0.000 0.654 48 V HN 0.425 nan 8.190 nan 0.000 0.451 49 L N -0.697 120.549 121.223 0.037 0.000 2.291 49 L HA -0.059 4.466 4.340 0.308 0.000 0.214 49 L C 2.366 179.228 176.870 -0.012 0.000 1.120 49 L CA 0.988 55.816 54.840 -0.019 0.000 0.799 49 L CB -0.415 41.608 42.059 -0.060 0.000 0.925 49 L HN 0.284 nan 8.230 nan 0.000 0.446 50 S N -0.883 114.819 115.700 0.004 0.000 2.439 50 S HA 0.004 4.658 4.470 0.308 0.000 0.224 50 S C 1.492 176.100 174.600 0.013 0.000 1.029 50 S CA 0.684 58.887 58.200 0.005 0.000 0.946 50 S CB 0.228 63.432 63.200 0.007 0.000 0.797 50 S HN 0.375 nan 8.310 nan 0.000 0.504 51 E N -0.036 120.177 120.200 0.022 0.000 2.606 51 E HA 0.330 4.864 4.350 0.308 0.000 0.224 51 E C 0.667 177.288 176.600 0.035 0.000 0.930 51 E CA 0.272 56.691 56.400 0.033 0.000 1.125 51 E CB 1.163 30.895 29.700 0.052 0.000 1.123 51 E HN 0.380 nan 8.360 nan 0.000 0.522 52 G N 1.861 110.679 108.800 0.030 0.000 2.690 52 G HA2 -0.212 3.932 3.960 0.308 0.000 0.686 52 G HA3 -0.212 3.932 3.960 0.308 0.000 0.686 52 G C 0.588 175.517 174.900 0.049 0.000 1.277 52 G CA -0.184 44.935 45.100 0.032 0.000 0.799 52 G HN -0.060 nan 8.290 nan 0.000 0.613 53 M N 0.326 119.958 119.600 0.054 0.000 2.460 53 M HA -0.023 4.642 4.480 0.308 0.000 0.263 53 M C 1.800 178.140 176.300 0.068 0.000 1.071 53 M CA 1.465 56.811 55.300 0.077 0.000 1.096 53 M CB -0.883 31.768 32.600 0.085 0.000 1.408 53 M HN 0.602 nan 8.290 nan 0.000 0.463 54 D N 0.461 120.896 120.400 0.058 0.000 2.309 54 D HA -0.110 4.715 4.640 0.308 0.000 0.212 54 D C 1.760 178.109 176.300 0.081 0.000 0.968 54 D CA 0.607 54.644 54.000 0.060 0.000 0.882 54 D CB -0.245 40.584 40.800 0.048 0.000 0.918 54 D HN 0.285 nan 8.370 nan 0.000 0.503 55 I N 0.627 121.250 120.570 0.088 0.000 2.454 55 I HA -0.194 4.161 4.170 0.308 0.000 0.254 55 I C 1.921 178.130 176.117 0.153 0.000 1.156 55 I CA 0.787 62.171 61.300 0.139 0.000 1.433 55 I CB -0.010 38.049 38.000 0.098 0.000 1.082 55 I HN -0.048 nan 8.210 nan 0.000 0.432 56 I N 0.114 120.725 120.570 0.067 0.000 2.163 56 I HA -0.271 4.083 4.170 0.308 0.000 0.240 56 I C 2.581 178.772 176.117 0.122 0.000 1.081 56 I CA 1.324 62.653 61.300 0.049 0.000 1.353 56 I CB -0.726 37.287 38.000 0.021 0.000 1.054 56 I HN 0.229 nan 8.210 nan 0.000 0.407 57 A N 0.198 123.077 122.820 0.098 0.000 1.933 57 A HA -0.271 4.234 4.320 0.308 0.000 0.218 57 A C 2.282 179.920 177.584 0.090 0.000 1.175 57 A CA 1.980 54.066 52.037 0.082 0.000 0.628 57 A CB -0.648 18.386 19.000 0.057 0.000 0.814 57 A HN 0.513 nan 8.150 nan 0.000 0.444 58 E N -1.314 118.958 120.200 0.121 0.000 2.072 58 E HA -0.171 4.364 4.350 0.308 0.000 0.191 58 E C 1.588 178.228 176.600 0.068 0.000 0.985 58 E CA 1.126 57.575 56.400 0.081 0.000 0.801 58 E CB -0.225 29.537 29.700 0.104 0.000 0.750 58 E HN 0.561 nan 8.360 nan 0.000 0.452 59 F N 1.051 121.006 119.950 0.008 0.000 2.134 59 F HA -0.092 4.621 4.527 0.309 0.000 0.299 59 F C 2.448 178.275 175.800 0.046 0.000 1.097 59 F CA 1.284 59.343 58.000 0.099 0.000 1.264 59 F CB -0.203 38.928 39.000 0.217 0.000 1.001 59 F HN -0.043 nan 8.300 nan 0.000 0.479 60 R N -0.093 120.529 120.500 0.204 0.000 2.096 60 R HA -0.166 4.358 4.340 0.308 0.000 0.235 60 R C 2.220 178.525 176.300 0.008 0.000 1.127 60 R CA 1.418 57.583 56.100 0.108 0.000 0.968 60 R CB -0.335 30.018 30.300 0.087 0.000 0.861 60 R HN 0.214 nan 8.270 nan 0.000 0.440 61 K N 0.790 121.163 120.400 -0.044 0.000 2.057 61 K HA -0.109 4.396 4.320 0.308 0.000 0.206 61 K C 2.016 178.493 176.600 -0.204 0.000 1.050 61 K CA 1.221 57.450 56.287 -0.097 0.000 0.935 61 K CB 0.166 32.614 32.500 -0.087 0.000 0.715 61 K HN 0.075 nan 8.250 nan 0.000 0.439 62 R N -1.164 119.088 120.500 -0.414 0.000 2.127 62 R HA 0.003 4.528 4.340 0.308 0.000 0.217 62 R C 1.331 177.216 176.300 -0.692 0.000 1.074 62 R CA 0.980 56.626 56.100 -0.756 0.000 0.991 62 R CB 0.139 29.589 30.300 -1.417 0.000 0.895 62 R HN 0.207 nan 8.270 nan 0.000 0.450 63 F N -1.378 118.542 119.950 -0.050 0.000 2.789 63 F HA 0.350 5.062 4.527 0.308 0.000 0.320 63 F C 1.178 176.978 175.800 0.001 0.000 1.079 63 F CA -0.067 57.912 58.000 -0.034 0.000 1.205 63 F CB 0.095 39.070 39.000 -0.041 0.000 1.046 63 F HN 0.065 nan 8.300 nan 0.000 0.586 64 G N 2.006 110.891 108.800 0.141 0.000 2.366 64 G HA2 -0.291 3.853 3.960 0.308 0.000 0.299 64 G HA3 -0.291 3.853 3.960 0.308 0.000 0.299 64 G C 0.180 175.154 174.900 0.125 0.000 1.020 64 G CA 0.184 45.344 45.100 0.100 0.000 1.026 64 G HN 0.607 nan 8.290 nan 0.000 0.512 65 C N -1.463 117.942 119.300 0.176 0.000 2.358 65 C HA 0.897 5.542 4.460 0.308 0.000 0.354 65 C C 0.931 175.988 174.990 0.112 0.000 1.183 65 C CA -1.916 57.190 59.018 0.147 0.000 2.150 65 C CB 1.439 29.294 27.740 0.192 0.000 2.361 65 C HN 0.748 nan 8.230 nan 0.000 0.535 66 R N 1.130 121.674 120.500 0.073 0.000 2.543 66 R HA 0.488 5.013 4.340 0.308 0.000 0.277 66 R C -0.752 175.570 176.300 0.036 0.000 1.074 66 R CA -0.185 55.943 56.100 0.045 0.000 1.076 66 R CB 0.309 30.628 30.300 0.031 0.000 0.993 66 R HN 0.738 nan 8.270 nan 0.000 0.459 67 I N 6.381 126.957 120.570 0.011 0.000 2.410 67 I HA 0.278 4.633 4.170 0.308 0.000 0.286 67 I C -0.113 175.953 176.117 -0.084 0.000 1.009 67 I CA -0.628 60.650 61.300 -0.036 0.000 1.111 67 I CB 1.536 39.517 38.000 -0.031 0.000 1.262 67 I HN 0.584 nan 8.210 nan 0.000 0.443 68 I N 5.205 125.686 120.570 -0.149 0.000 2.312 68 I HA 0.390 4.745 4.170 0.308 0.000 0.290 68 I C 0.668 176.589 176.117 -0.326 0.000 1.008 68 I CA -0.538 60.625 61.300 -0.227 0.000 1.226 68 I CB 1.674 39.480 38.000 -0.324 0.000 1.371 68 I HN 0.626 nan 8.210 nan 0.000 0.468 69 A N 4.747 127.309 122.820 -0.429 0.000 2.343 69 A HA 0.184 4.688 4.320 0.308 0.000 0.305 69 A C -0.122 176.968 177.584 -0.825 0.000 1.308 69 A CA -0.319 51.210 52.037 -0.846 0.000 0.949 69 A CB -0.073 18.175 19.000 -1.253 0.000 1.148 69 A HN 0.681 nan 8.150 nan 0.000 0.545 70 D N 2.869 122.925 120.400 -0.572 0.000 2.522 70 D HA 0.284 5.109 4.640 0.308 0.000 0.218 70 D C -0.389 175.829 176.300 -0.137 0.000 1.149 70 D CA -0.236 53.581 54.000 -0.304 0.000 0.981 70 D CB -0.268 40.414 40.800 -0.196 0.000 1.041 70 D HN 0.306 nan 8.370 nan 0.000 0.518 71 F N 1.548 121.268 119.950 -0.383 0.000 2.682 71 F HA 0.265 4.975 4.527 0.306 0.000 0.308 71 F C 1.121 176.865 175.800 -0.094 0.000 1.093 71 F CA -0.647 57.034 58.000 -0.532 0.000 1.244 71 F CB -0.317 38.408 39.000 -0.458 0.000 1.052 71 F HN 0.252 nan 8.300 nan 0.000 0.573 72 K N 1.079 121.526 120.400 0.077 0.000 3.356 72 K HA -0.165 4.339 4.320 0.308 0.000 0.270 72 K C -0.232 176.505 176.600 0.227 0.000 0.901 72 K CA -0.034 56.288 56.287 0.058 0.000 0.688 72 K CB -1.434 31.106 32.500 0.066 0.000 1.460 72 K HN -0.045 nan 8.250 nan 0.000 0.458 73 V N 0.470 120.492 119.914 0.180 0.000 2.557 73 V HA 0.086 4.390 4.120 0.308 0.000 0.301 73 V C 1.124 177.347 176.094 0.214 0.000 1.026 73 V CA 1.238 63.653 62.300 0.192 0.000 1.137 73 V CB 1.093 32.997 31.823 0.134 0.000 0.917 73 V HN 0.569 nan 8.190 nan 0.000 0.484 74 A N 3.639 126.569 122.820 0.185 0.000 2.958 74 A HA 0.366 4.870 4.320 0.308 0.000 0.214 74 A C -0.096 177.544 177.584 0.092 0.000 0.902 74 A CA -0.406 51.727 52.037 0.160 0.000 1.136 74 A CB 0.008 19.105 19.000 0.162 0.000 1.250 74 A HN 0.717 nan 8.150 nan 0.000 0.497 75 D N 0.092 120.539 120.400 0.080 0.000 2.616 75 D HA 0.517 5.342 4.640 0.308 0.000 0.260 75 D C 0.594 176.920 176.300 0.043 0.000 1.158 75 D CA -0.335 53.694 54.000 0.049 0.000 1.085 75 D CB 1.436 42.260 40.800 0.039 0.000 1.222 75 D HN 0.470 nan 8.370 nan 0.000 0.626 76 I N -1.932 118.655 120.570 0.029 0.000 3.060 76 I HA 0.188 4.542 4.170 0.308 0.000 0.285 76 I C -1.826 174.307 176.117 0.027 0.000 1.190 76 I CA -1.286 60.028 61.300 0.024 0.000 1.363 76 I CB 0.302 38.310 38.000 0.015 0.000 1.396 76 I HN 0.109 nan 8.210 nan 0.000 0.607 77 P HA -0.161 nan 4.420 nan 0.000 0.215 77 P C 1.152 178.467 177.300 0.026 0.000 1.157 77 P CA 1.639 64.755 63.100 0.027 0.000 0.874 77 P CB 0.110 31.823 31.700 0.023 0.000 0.790 78 E N -1.253 118.959 120.200 0.020 0.000 2.085 78 E HA -0.135 4.400 4.350 0.308 0.000 0.194 78 E C 1.987 178.598 176.600 0.018 0.000 0.994 78 E CA 1.738 58.149 56.400 0.018 0.000 0.801 78 E CB -1.226 28.482 29.700 0.013 0.000 0.743 78 E HN 0.226 nan 8.360 nan 0.000 0.453 79 T N 0.577 115.142 114.554 0.018 0.000 2.896 79 T HA -0.045 4.489 4.350 0.308 0.000 0.263 79 T C 1.453 176.167 174.700 0.024 0.000 1.050 79 T CA 0.913 63.023 62.100 0.017 0.000 1.140 79 T CB -0.223 68.653 68.868 0.013 0.000 0.877 79 T HN 0.069 nan 8.240 nan 0.000 0.457 80 N N 1.357 120.076 118.700 0.032 0.000 2.104 80 N HA -0.115 4.809 4.740 0.308 0.000 0.190 80 N C 1.793 177.321 175.510 0.030 0.000 1.024 80 N CA 1.118 54.191 53.050 0.040 0.000 0.853 80 N CB -0.310 38.207 38.487 0.049 0.000 1.008 80 N HN 0.591 nan 8.380 nan 0.000 0.424 81 E N 0.950 121.168 120.200 0.031 0.000 2.051 81 E HA -0.182 4.352 4.350 0.308 0.000 0.192 81 E C 1.447 178.062 176.600 0.024 0.000 0.991 81 E CA 1.164 57.585 56.400 0.034 0.000 0.799 81 E CB 0.093 29.814 29.700 0.036 0.000 0.748 81 E HN 0.307 nan 8.360 nan 0.000 0.449 82 K N 0.204 120.615 120.400 0.019 0.000 2.057 82 K HA -0.118 4.386 4.320 0.308 0.000 0.207 82 K C 2.271 178.874 176.600 0.005 0.000 1.049 82 K CA 1.465 57.760 56.287 0.014 0.000 0.931 82 K CB -0.161 32.346 32.500 0.011 0.000 0.714 82 K HN 0.235 nan 8.250 nan 0.000 0.440 83 I N 0.904 121.479 120.570 0.007 0.000 2.179 83 I HA -0.368 3.987 4.170 0.308 0.000 0.242 83 I C 2.454 178.540 176.117 -0.051 0.000 1.088 83 I CA 1.034 62.343 61.300 0.014 0.000 1.357 83 I CB -0.387 37.646 38.000 0.054 0.000 1.051 83 I HN 0.266 nan 8.210 nan 0.000 0.409 84 C N 0.466 119.699 119.300 -0.111 0.000 2.432 84 C HA -0.131 4.514 4.460 0.308 0.000 0.277 84 C C 2.900 177.685 174.990 -0.341 0.000 1.249 84 C CA 0.678 59.485 59.018 -0.352 0.000 1.725 84 C CB -1.236 26.395 27.740 -0.182 0.000 2.028 84 C HN 0.415 nan 8.230 nan 0.000 0.477 85 R N 1.079 121.541 120.500 -0.063 0.000 2.083 85 R HA -0.151 4.374 4.340 0.308 0.000 0.237 85 R C 2.422 178.733 176.300 0.018 0.000 1.137 85 R CA 1.782 57.904 56.100 0.037 0.000 0.951 85 R CB -0.630 29.703 30.300 0.055 0.000 0.851 85 R HN 0.564 nan 8.270 nan 0.000 0.434 86 A N 0.320 123.138 122.820 -0.003 0.000 1.933 86 A HA -0.152 4.353 4.320 0.308 0.000 0.218 86 A C 2.185 179.785 177.584 0.027 0.000 1.175 86 A CA 1.950 54.000 52.037 0.023 0.000 0.628 86 A CB -0.703 18.314 19.000 0.027 0.000 0.814 86 A HN 0.302 nan 8.150 nan 0.000 0.444 87 T N -0.478 114.048 114.554 -0.048 0.000 2.777 87 T HA -0.057 4.477 4.350 0.308 0.000 0.266 87 T C 1.453 176.125 174.700 -0.046 0.000 1.040 87 T CA 1.480 63.544 62.100 -0.061 0.000 1.141 87 T CB -0.381 68.353 68.868 -0.223 0.000 0.868 87 T HN 0.406 nan 8.240 nan 0.000 0.444 88 F N 1.627 121.596 119.950 0.032 0.000 2.259 88 F HA 0.177 4.888 4.527 0.307 0.000 0.298 88 F C 2.207 178.018 175.800 0.019 0.000 1.088 88 F CA 0.094 58.100 58.000 0.010 0.000 1.358 88 F CB -0.606 38.399 39.000 0.007 0.000 1.040 88 F HN 0.084 nan 8.300 nan 0.000 0.505 89 K N 0.128 120.637 120.400 0.182 0.000 2.097 89 K HA -0.090 4.415 4.320 0.308 0.000 0.206 89 K C 2.116 178.773 176.600 0.095 0.000 1.049 89 K CA 1.182 57.538 56.287 0.116 0.000 0.933 89 K CB -0.385 32.164 32.500 0.083 0.000 0.717 89 K HN 0.202 nan 8.250 nan 0.000 0.442 90 A N 0.190 123.067 122.820 0.096 0.000 2.209 90 A HA 0.108 4.613 4.320 0.308 0.000 0.212 90 A C 1.353 178.986 177.584 0.080 0.000 1.158 90 A CA 1.071 53.158 52.037 0.082 0.000 0.742 90 A CB -0.268 18.785 19.000 0.089 0.000 0.790 90 A HN 0.443 nan 8.150 nan 0.000 0.472 91 G N -2.365 106.495 108.800 0.100 0.000 2.144 91 G HA2 0.162 4.307 3.960 0.308 0.000 0.218 91 G HA3 0.162 4.307 3.960 0.308 0.000 0.218 91 G C 0.332 175.282 174.900 0.085 0.000 0.988 91 G CA 0.122 45.273 45.100 0.085 0.000 0.659 91 G HN 1.511 nan 8.290 nan 0.000 0.522 92 A N 0.100 122.989 122.820 0.115 0.000 2.462 92 A HA 0.548 5.052 4.320 0.308 0.000 0.243 92 A C 1.150 178.823 177.584 0.149 0.000 1.076 92 A CA 0.753 52.845 52.037 0.092 0.000 0.773 92 A CB 0.338 19.352 19.000 0.023 0.000 1.010 92 A HN 0.216 nan 8.150 nan 0.000 0.493 93 D N 0.514 120.951 120.400 0.062 0.000 2.305 93 D HA 0.293 5.117 4.640 0.308 0.000 0.206 93 D C 0.625 176.946 176.300 0.034 0.000 0.974 93 D CA 1.611 55.619 54.000 0.013 0.000 0.871 93 D CB 0.346 41.148 40.800 0.003 0.000 0.947 93 D HN 0.701 nan 8.370 nan 0.000 0.516 94 A N 0.230 123.133 122.820 0.138 0.000 2.606 94 A HA 0.674 5.179 4.320 0.308 0.000 0.293 94 A C -1.570 176.129 177.584 0.192 0.000 1.082 94 A CA -0.590 51.586 52.037 0.231 0.000 0.685 94 A CB 1.862 21.036 19.000 0.289 0.000 1.284 94 A HN 0.068 nan 8.150 nan 0.000 0.408 95 I N 0.809 121.517 120.570 0.229 0.000 2.686 95 I HA 0.581 4.935 4.170 0.308 0.000 0.295 95 I C -1.445 174.698 176.117 0.043 0.000 1.114 95 I CA -1.138 60.154 61.300 -0.013 0.000 1.038 95 I CB 1.681 39.613 38.000 -0.114 0.000 1.238 95 I HN 0.623 nan 8.210 nan 0.000 0.420 96 I N 7.167 127.690 120.570 -0.078 0.000 2.331 96 I HA 0.374 4.728 4.170 0.308 0.000 0.292 96 I C -0.742 175.370 176.117 -0.009 0.000 0.998 96 I CA -0.641 60.647 61.300 -0.020 0.000 1.267 96 I CB 1.530 39.464 38.000 -0.109 0.000 1.386 96 I HN 0.175 nan 8.210 nan 0.000 0.476 97 V N 5.512 125.442 119.914 0.028 0.000 2.604 97 V HA 0.318 4.623 4.120 0.308 0.000 0.305 97 V C 0.035 176.162 176.094 0.055 0.000 1.043 97 V CA -0.848 61.485 62.300 0.055 0.000 0.888 97 V CB 1.681 33.550 31.823 0.075 0.000 0.995 97 V HN 0.559 nan 8.190 nan 0.000 0.429 98 H N 2.516 121.650 119.070 0.105 0.000 2.732 98 H HA 0.176 4.920 4.556 0.312 0.000 0.351 98 H C 1.118 176.525 175.328 0.132 0.000 1.090 98 H CA 0.955 57.080 56.048 0.128 0.000 1.431 98 H CB 1.869 31.714 29.762 0.138 0.000 1.447 98 H HN 0.848 nan 8.280 nan 0.000 0.582 99 G N 2.846 111.840 108.800 0.323 0.000 2.539 99 G HA2 -0.183 3.961 3.960 0.308 0.000 0.215 99 G HA3 -0.183 3.961 3.960 0.308 0.000 0.215 99 G C 1.460 176.495 174.900 0.224 0.000 1.141 99 G CA -0.212 45.025 45.100 0.228 0.000 0.806 99 G HN 0.559 nan 8.290 nan 0.000 0.533 100 F N 2.368 122.393 119.950 0.125 0.000 2.192 100 F HA -0.006 4.619 4.527 0.163 0.000 0.301 100 F C -0.065 175.748 175.800 0.021 0.000 1.079 100 F CA 1.062 59.093 58.000 0.051 0.000 1.303 100 F CB -0.426 38.572 39.000 -0.003 0.000 1.024 100 F HN 0.134 nan 8.300 nan 0.000 0.494 101 P HA 0.188 nan 4.420 nan 0.000 0.242 101 P C 0.033 177.340 177.300 0.010 0.000 1.197 101 P CA 1.125 64.266 63.100 0.068 0.000 0.765 101 P CB -0.181 31.574 31.700 0.092 0.000 0.936 102 G N -0.944 107.856 108.800 0.001 0.000 2.592 102 G HA2 0.040 4.185 3.960 0.308 0.000 0.684 102 G HA3 0.040 4.185 3.960 0.308 0.000 0.684 102 G C 0.746 175.654 174.900 0.013 0.000 1.291 102 G CA -0.453 44.637 45.100 -0.018 0.000 0.891 102 G HN 0.108 nan 8.290 nan 0.000 0.544 103 A N -0.431 122.392 122.820 0.006 0.000 1.898 103 A HA 0.110 4.614 4.320 0.308 0.000 0.216 103 A C 2.169 179.765 177.584 0.020 0.000 1.181 103 A CA 2.552 54.599 52.037 0.016 0.000 0.620 103 A CB -0.612 18.395 19.000 0.011 0.000 0.819 103 A HN 1.428 nan 8.150 nan 0.000 0.442 104 D N -0.026 120.383 120.400 0.015 0.000 2.144 104 D HA -0.111 4.714 4.640 0.308 0.000 0.199 104 D C 1.809 178.125 176.300 0.026 0.000 0.984 104 D CA 1.728 55.739 54.000 0.018 0.000 0.834 104 D CB -0.940 39.867 40.800 0.012 0.000 0.955 104 D HN 0.290 nan 8.370 nan 0.000 0.465 105 S N -0.374 115.345 115.700 0.032 0.000 2.383 105 S HA -0.056 4.598 4.470 0.308 0.000 0.227 105 S C 2.206 176.838 174.600 0.052 0.000 1.026 105 S CA 0.771 58.998 58.200 0.044 0.000 0.981 105 S CB -0.177 63.055 63.200 0.054 0.000 0.818 105 S HN 0.204 nan 8.310 nan 0.000 0.472 106 V N 1.866 121.811 119.914 0.051 0.000 2.379 106 V HA -0.098 4.206 4.120 0.308 0.000 0.245 106 V C 2.475 178.592 176.094 0.040 0.000 1.044 106 V CA 1.683 64.012 62.300 0.049 0.000 1.036 106 V CB -0.591 31.259 31.823 0.045 0.000 0.664 106 V HN 0.281 nan 8.190 nan 0.000 0.453 107 R N 1.462 121.981 120.500 0.033 0.000 2.105 107 R HA -0.114 4.410 4.340 0.308 0.000 0.239 107 R C 2.116 178.437 176.300 0.036 0.000 1.135 107 R CA 1.932 58.049 56.100 0.029 0.000 0.967 107 R CB -1.031 29.283 30.300 0.023 0.000 0.861 107 R HN 0.436 nan 8.270 nan 0.000 0.442 108 A N -0.360 122.483 122.820 0.039 0.000 1.940 108 A HA -0.192 4.313 4.320 0.308 0.000 0.219 108 A C 2.519 180.138 177.584 0.059 0.000 1.176 108 A CA 1.736 53.799 52.037 0.044 0.000 0.631 108 A CB -1.060 17.964 19.000 0.040 0.000 0.814 108 A HN 0.562 nan 8.150 nan 0.000 0.446 109 C N -0.957 118.382 119.300 0.064 0.000 2.466 109 C HA 0.032 4.677 4.460 0.308 0.000 0.278 109 C C 2.605 177.661 174.990 0.110 0.000 1.288 109 C CA 0.780 59.852 59.018 0.089 0.000 1.722 109 C CB -1.503 26.286 27.740 0.081 0.000 2.017 109 C HN 0.628 nan 8.230 nan 0.000 0.488 110 L N 1.409 122.673 121.223 0.068 0.000 2.042 110 L HA -0.183 4.341 4.340 0.308 0.000 0.210 110 L C 2.396 179.295 176.870 0.049 0.000 1.076 110 L CA 1.417 56.285 54.840 0.047 0.000 0.749 110 L CB -0.788 41.282 42.059 0.018 0.000 0.893 110 L HN 0.414 nan 8.230 nan 0.000 0.432 111 N N -0.148 118.583 118.700 0.051 0.000 2.043 111 N HA -0.161 4.764 4.740 0.308 0.000 0.193 111 N C 1.867 177.416 175.510 0.066 0.000 1.037 111 N CA 1.462 54.540 53.050 0.046 0.000 0.851 111 N CB -0.634 37.878 38.487 0.042 0.000 1.027 111 N HN 0.120 nan 8.380 nan 0.000 0.422 112 V N 1.550 121.530 119.914 0.111 0.000 2.343 112 V HA -0.167 4.138 4.120 0.308 0.000 0.247 112 V C 2.437 178.644 176.094 0.189 0.000 1.051 112 V CA 1.689 64.090 62.300 0.169 0.000 1.036 112 V CB -1.061 30.894 31.823 0.221 0.000 0.654 112 V HN 0.300 nan 8.190 nan 0.000 0.451 113 A N -0.335 122.606 122.820 0.203 0.000 1.908 113 A HA -0.307 4.197 4.320 0.308 0.000 0.218 113 A C 2.277 179.788 177.584 -0.122 0.000 1.181 113 A CA 2.179 54.197 52.037 -0.031 0.000 0.627 113 A CB -0.559 18.460 19.000 0.031 0.000 0.818 113 A HN 0.616 nan 8.150 nan 0.000 0.445 114 E N -0.621 119.554 120.200 -0.041 0.000 2.077 114 E HA -0.245 4.289 4.350 0.308 0.000 0.193 114 E C 2.036 178.607 176.600 -0.048 0.000 0.989 114 E CA 1.356 57.727 56.400 -0.049 0.000 0.800 114 E CB -0.123 29.565 29.700 -0.021 0.000 0.746 114 E HN 0.770 nan 8.360 nan 0.000 0.452 115 E N -0.536 119.653 120.200 -0.019 0.000 2.150 115 E HA -0.142 4.393 4.350 0.308 0.000 0.193 115 E C 1.482 178.065 176.600 -0.028 0.000 0.985 115 E CA 0.965 57.361 56.400 -0.007 0.000 0.814 115 E CB 0.147 29.863 29.700 0.027 0.000 0.752 115 E HN 0.315 nan 8.360 nan 0.000 0.466 116 M N -1.609 117.948 119.600 -0.071 0.000 2.313 116 M HA 0.257 4.922 4.480 0.308 0.000 0.273 116 M C 1.075 177.260 176.300 -0.191 0.000 1.049 116 M CA 0.588 55.827 55.300 -0.102 0.000 1.004 116 M CB 1.805 34.372 32.600 -0.055 0.000 1.461 116 M HN 0.287 nan 8.290 nan 0.000 0.514 117 G N 1.086 109.770 108.800 -0.193 0.000 2.232 117 G HA2 -0.183 3.962 3.960 0.308 0.000 0.226 117 G HA3 -0.183 3.962 3.960 0.308 0.000 0.226 117 G C 0.365 175.119 174.900 -0.244 0.000 0.996 117 G CA -0.339 44.651 45.100 -0.184 0.000 0.626 117 G HN 0.325 nan 8.290 nan 0.000 0.509 118 R N 0.577 120.825 120.500 -0.420 0.000 2.517 118 R HA 0.702 5.227 4.340 0.308 0.000 0.250 118 R C -0.185 175.945 176.300 -0.284 0.000 1.213 118 R CA -0.357 55.450 56.100 -0.489 0.000 1.146 118 R CB 0.177 29.766 30.300 -1.185 0.000 1.279 118 R HN 0.311 nan 8.270 nan 0.000 0.597 119 E N 0.601 120.705 120.200 -0.160 0.000 2.212 119 E HA 0.347 4.882 4.350 0.308 0.000 0.268 119 E C -0.799 175.855 176.600 0.090 0.000 0.902 119 E CA -0.928 55.441 56.400 -0.051 0.000 0.779 119 E CB 2.520 32.196 29.700 -0.040 0.000 1.172 119 E HN 0.124 nan 8.360 nan 0.000 0.409 120 V N 3.294 123.223 119.914 0.024 0.000 2.427 120 V HA 0.353 4.657 4.120 0.308 0.000 0.286 120 V C -0.451 175.615 176.094 -0.047 0.000 1.034 120 V CA -0.514 61.833 62.300 0.079 0.000 0.893 120 V CB 0.457 32.302 31.823 0.036 0.000 0.982 120 V HN 0.489 nan 8.190 nan 0.000 0.452 121 F N 4.745 124.667 119.950 -0.046 0.000 2.415 121 F HA 0.507 5.217 4.527 0.305 0.000 0.348 121 F C -0.044 175.692 175.800 -0.106 0.000 1.119 121 F CA -0.559 57.393 58.000 -0.080 0.000 1.069 121 F CB 1.662 40.647 39.000 -0.025 0.000 1.124 121 F HN 0.303 nan 8.300 nan 0.000 0.472 122 L N 5.870 127.044 121.223 -0.082 0.000 2.260 122 L HA 0.421 4.945 4.340 0.308 0.000 0.289 122 L C -0.843 176.081 176.870 0.089 0.000 1.057 122 L CA -0.646 54.171 54.840 -0.037 0.000 0.811 122 L CB 0.645 42.608 42.059 -0.161 0.000 1.184 122 L HN 0.510 nan 8.230 nan 0.000 0.429 123 L N 5.637 126.908 121.223 0.081 0.000 2.369 123 L HA 0.347 4.872 4.340 0.308 0.000 0.279 123 L C 1.008 177.976 176.870 0.165 0.000 1.108 123 L CA 0.896 55.784 54.840 0.080 0.000 0.852 123 L CB 0.673 42.674 42.059 -0.098 0.000 1.169 123 L HN 0.936 nan 8.230 nan 0.000 0.452 124 T N 1.083 115.749 114.554 0.188 0.000 3.538 124 T HA 0.196 4.731 4.350 0.308 0.000 0.204 124 T C 0.465 175.277 174.700 0.188 0.000 0.870 124 T CA -0.086 62.136 62.100 0.203 0.000 1.727 124 T CB -0.354 68.627 68.868 0.189 0.000 1.685 124 T HN 0.571 nan 8.240 nan 0.000 0.454 125 E N 0.463 120.746 120.200 0.137 0.000 2.266 125 E HA 0.455 4.989 4.350 0.308 0.000 0.277 125 E C -0.685 175.981 176.600 0.110 0.000 1.018 125 E CA -0.510 55.958 56.400 0.113 0.000 0.840 125 E CB 0.975 30.714 29.700 0.065 0.000 1.082 125 E HN 0.419 nan 8.360 nan 0.000 0.395 126 M N 1.817 121.491 119.600 0.122 0.000 2.368 126 M HA 0.115 4.780 4.480 0.308 0.000 0.311 126 M C 1.233 177.600 176.300 0.112 0.000 1.168 126 M CA -0.272 55.129 55.300 0.167 0.000 1.044 126 M CB 1.544 34.342 32.600 0.330 0.000 1.506 126 M HN 0.662 nan 8.290 nan 0.000 0.475 127 S N -1.041 114.764 115.700 0.175 0.000 2.501 127 S HA 0.007 4.662 4.470 0.308 0.000 0.220 127 S C 0.589 175.251 174.600 0.104 0.000 0.997 127 S CA -0.116 58.148 58.200 0.107 0.000 0.919 127 S CB -0.408 62.848 63.200 0.093 0.000 0.778 127 S HN 0.772 nan 8.310 nan 0.000 0.523 128 H N 0.771 119.852 119.070 0.018 0.000 2.508 128 H HA 0.446 5.188 4.556 0.310 0.000 0.358 128 H C -2.390 172.939 175.328 0.003 0.000 1.212 128 H CA -1.931 54.125 56.048 0.012 0.000 1.356 128 H CB -0.275 29.498 29.762 0.018 0.000 1.525 128 H HN -0.098 nan 8.280 nan 0.000 0.578 129 P HA -0.102 nan 4.420 nan 0.000 0.216 129 P C 1.705 178.865 177.300 -0.233 0.000 1.153 129 P CA 2.340 65.367 63.100 -0.120 0.000 0.858 129 P CB -0.370 31.313 31.700 -0.027 0.000 0.789 130 G N -0.171 108.479 108.800 -0.249 0.000 2.498 130 G HA2 -0.194 3.950 3.960 0.308 0.000 0.219 130 G HA3 -0.194 3.950 3.960 0.308 0.000 0.219 130 G C 1.563 176.250 174.900 -0.356 0.000 1.119 130 G CA 0.677 45.658 45.100 -0.199 0.000 0.766 130 G HN 0.331 nan 8.290 nan 0.000 0.552 131 A N 0.900 123.282 122.820 -0.729 0.000 2.076 131 A HA -0.029 4.475 4.320 0.308 0.000 0.220 131 A C 2.076 179.531 177.584 -0.215 0.000 1.160 131 A CA 1.650 53.446 52.037 -0.402 0.000 0.653 131 A CB -0.274 18.505 19.000 -0.368 0.000 0.801 131 A HN 0.493 nan 8.150 nan 0.000 0.455 132 E N -0.675 119.392 120.200 -0.221 0.000 2.268 132 E HA -0.129 4.405 4.350 0.308 0.000 0.195 132 E C 1.893 178.367 176.600 -0.209 0.000 0.995 132 E CA 1.018 57.319 56.400 -0.165 0.000 0.836 132 E CB -0.235 29.380 29.700 -0.142 0.000 0.763 132 E HN 0.708 nan 8.360 nan 0.000 0.491 133 M N -0.712 118.696 119.600 -0.320 0.000 2.123 133 M HA -0.080 4.585 4.480 0.308 0.000 0.263 133 M C 1.156 176.998 176.300 -0.763 0.000 1.069 133 M CA 1.658 56.583 55.300 -0.625 0.000 1.133 133 M CB 0.079 32.160 32.600 -0.866 0.000 1.356 133 M HN 0.115 nan 8.290 nan 0.000 0.415 134 F N -1.758 118.161 119.950 -0.052 0.000 2.577 134 F HA 0.260 4.874 4.527 0.145 0.000 0.282 134 F C 1.812 177.638 175.800 0.043 0.000 0.957 134 F CA -0.281 57.714 58.000 -0.009 0.000 1.168 134 F CB -0.291 38.647 39.000 -0.103 0.000 0.958 134 F HN -0.125 nan 8.300 nan 0.000 0.702 135 I N 0.498 121.119 120.570 0.085 0.000 2.202 135 I HA -0.269 4.086 4.170 0.308 0.000 0.242 135 I C 2.577 178.791 176.117 0.163 0.000 1.091 135 I CA 1.540 62.909 61.300 0.115 0.000 1.368 135 I CB -0.395 37.620 38.000 0.025 0.000 1.058 135 I HN 0.237 nan 8.210 nan 0.000 0.410 136 Q N 1.124 120.964 119.800 0.067 0.000 2.096 136 Q HA -0.201 4.323 4.340 0.308 0.000 0.204 136 Q C 2.177 178.220 176.000 0.072 0.000 0.982 136 Q CA 2.046 57.877 55.803 0.046 0.000 0.850 136 Q CB -0.338 28.394 28.738 -0.011 0.000 0.901 136 Q HN 0.554 nan 8.270 nan 0.000 0.422 137 G N -0.431 108.423 108.800 0.089 0.000 2.471 137 G HA2 -0.116 4.028 3.960 0.308 0.000 0.219 137 G HA3 -0.116 4.028 3.960 0.308 0.000 0.219 137 G C 1.194 176.160 174.900 0.111 0.000 1.125 137 G CA 0.669 45.822 45.100 0.088 0.000 0.775 137 G HN 0.470 nan 8.290 nan 0.000 0.548 138 A N 0.165 123.091 122.820 0.177 0.000 2.220 138 A HA 0.680 5.185 4.320 0.308 0.000 0.211 138 A C 2.478 180.142 177.584 0.133 0.000 1.176 138 A CA 1.209 53.340 52.037 0.156 0.000 0.834 138 A CB -0.106 19.036 19.000 0.236 0.000 0.868 138 A HN 0.466 nan 8.150 nan 0.000 0.488 139 A N 0.631 123.531 122.820 0.133 0.000 1.898 139 A HA -0.134 4.371 4.320 0.308 0.000 0.216 139 A C 1.661 179.291 177.584 0.076 0.000 1.181 139 A CA 1.853 53.962 52.037 0.120 0.000 0.620 139 A CB -0.434 18.625 19.000 0.100 0.000 0.819 139 A HN 0.383 nan 8.150 nan 0.000 0.442 140 D N -0.622 119.806 120.400 0.045 0.000 2.117 140 D HA -0.142 4.682 4.640 0.308 0.000 0.197 140 D C 1.891 178.207 176.300 0.026 0.000 0.987 140 D CA 1.477 55.488 54.000 0.019 0.000 0.829 140 D CB -0.297 40.505 40.800 0.003 0.000 0.961 140 D HN 0.718 nan 8.370 nan 0.000 0.460 141 E N 0.126 120.346 120.200 0.033 0.000 2.106 141 E HA -0.118 4.417 4.350 0.308 0.000 0.192 141 E C 2.171 178.796 176.600 0.042 0.000 0.984 141 E CA 0.480 56.896 56.400 0.026 0.000 0.806 141 E CB -0.034 29.673 29.700 0.013 0.000 0.750 141 E HN 0.243 nan 8.360 nan 0.000 0.458 142 I N 0.992 121.602 120.570 0.067 0.000 2.208 142 I HA -0.279 4.076 4.170 0.308 0.000 0.245 142 I C 2.591 178.785 176.117 0.129 0.000 1.097 142 I CA 1.071 62.430 61.300 0.100 0.000 1.363 142 I CB -0.381 37.708 38.000 0.148 0.000 1.051 142 I HN 0.180 nan 8.210 nan 0.000 0.413 143 A N 0.878 123.766 122.820 0.113 0.000 1.902 143 A HA -0.204 4.301 4.320 0.308 0.000 0.217 143 A C 2.405 180.038 177.584 0.082 0.000 1.181 143 A CA 1.476 53.576 52.037 0.105 0.000 0.623 143 A CB -0.572 18.419 19.000 -0.016 0.000 0.818 143 A HN 0.319 nan 8.150 nan 0.000 0.443 144 R N -1.256 119.271 120.500 0.044 0.000 2.096 144 R HA -0.104 4.421 4.340 0.308 0.000 0.235 144 R C 2.326 178.661 176.300 0.059 0.000 1.127 144 R CA 1.534 57.655 56.100 0.035 0.000 0.968 144 R CB -0.428 29.883 30.300 0.017 0.000 0.861 144 R HN 0.720 nan 8.270 nan 0.000 0.440 145 M N 0.241 119.881 119.600 0.068 0.000 2.117 145 M HA -0.102 4.563 4.480 0.308 0.000 0.262 145 M C 2.062 178.418 176.300 0.093 0.000 1.065 145 M CA 2.131 57.470 55.300 0.065 0.000 1.114 145 M CB -0.374 32.259 32.600 0.054 0.000 1.361 145 M HN 0.224 nan 8.290 nan 0.000 0.408 146 G N -0.076 108.819 108.800 0.157 0.000 2.446 146 G HA2 -0.201 3.944 3.960 0.308 0.000 0.217 146 G HA3 -0.201 3.944 3.960 0.308 0.000 0.217 146 G C 1.329 176.354 174.900 0.208 0.000 1.168 146 G CA 1.212 46.437 45.100 0.209 0.000 0.771 146 G HN 0.414 nan 8.290 nan 0.000 0.551 147 V N 1.420 121.454 119.914 0.199 0.000 2.287 147 V HA -0.175 4.130 4.120 0.308 0.000 0.248 147 V C 2.580 178.722 176.094 0.080 0.000 1.053 147 V CA 2.207 64.586 62.300 0.131 0.000 1.027 147 V CB -0.475 31.387 31.823 0.064 0.000 0.646 147 V HN 0.277 nan 8.190 nan 0.000 0.447 148 D N 0.084 120.521 120.400 0.062 0.000 2.149 148 D HA -0.125 4.700 4.640 0.308 0.000 0.198 148 D C 1.912 178.234 176.300 0.037 0.000 0.990 148 D CA 1.245 55.269 54.000 0.040 0.000 0.839 148 D CB -0.163 40.657 40.800 0.032 0.000 0.948 148 D HN 0.370 nan 8.370 nan 0.000 0.460 149 L N -0.772 120.477 121.223 0.043 0.000 2.558 149 L HA 0.157 4.681 4.340 0.308 0.000 0.225 149 L C 1.430 178.313 176.870 0.021 0.000 1.128 149 L CA 0.390 55.247 54.840 0.029 0.000 0.868 149 L CB 0.007 42.081 42.059 0.026 0.000 1.006 149 L HN 0.110 nan 8.230 nan 0.000 0.454 150 G N 0.204 109.025 108.800 0.034 0.000 2.136 150 G HA2 -0.243 3.902 3.960 0.308 0.000 0.242 150 G HA3 -0.243 3.902 3.960 0.308 0.000 0.242 150 G C 0.237 175.141 174.900 0.007 0.000 0.989 150 G CA 0.019 45.134 45.100 0.025 0.000 0.682 150 G HN 0.088 nan 8.290 nan 0.000 0.522 151 V N 0.179 120.093 119.914 0.000 0.000 2.655 151 V HA 0.231 4.535 4.120 0.308 0.000 0.300 151 V C 1.444 177.499 176.094 -0.065 0.000 1.044 151 V CA 1.277 63.505 62.300 -0.121 0.000 1.095 151 V CB 1.406 33.068 31.823 -0.269 0.000 0.952 151 V HN 0.437 nan 8.190 nan 0.000 0.485 152 K N 2.448 122.758 120.400 -0.149 0.000 2.380 152 K HA 0.263 4.768 4.320 0.308 0.000 0.198 152 K C 0.019 176.593 176.600 -0.043 0.000 1.070 152 K CA -0.024 56.258 56.287 -0.008 0.000 1.040 152 K CB 0.450 32.926 32.500 -0.039 0.000 0.903 152 K HN 0.604 nan 8.250 nan 0.000 0.549 153 N N 0.481 118.934 118.700 -0.413 0.000 2.296 153 N HA 0.310 5.235 4.740 0.308 0.000 0.294 153 N C -1.348 173.815 175.510 -0.579 0.000 1.033 153 N CA -0.338 52.404 53.050 -0.514 0.000 0.839 153 N CB 1.566 39.260 38.487 -1.321 0.000 1.395 153 N HN -0.085 nan 8.380 nan 0.000 0.479 154 Y N -0.495 119.804 120.300 -0.001 0.000 2.581 154 Y HA 0.537 5.269 4.550 0.304 0.000 0.345 154 Y C -0.273 175.749 175.900 0.202 0.000 1.036 154 Y CA -0.980 57.184 58.100 0.106 0.000 1.042 154 Y CB 1.962 40.451 38.460 0.049 0.000 1.289 154 Y HN 0.077 nan 8.280 nan 0.000 0.471 155 V N 1.359 121.460 119.914 0.311 0.000 2.588 155 V HA 0.927 5.231 4.120 0.308 0.000 0.304 155 V C -0.145 176.037 176.094 0.147 0.000 1.042 155 V CA -0.526 61.890 62.300 0.193 0.000 0.877 155 V CB 1.397 33.296 31.823 0.125 0.000 0.996 155 V HN 0.948 nan 8.190 nan 0.000 0.425 156 G N 4.178 113.038 108.800 0.099 0.000 2.708 156 G HA2 0.802 4.947 3.960 0.308 0.000 0.289 156 G HA3 0.802 4.947 3.960 0.308 0.000 0.289 156 G C -3.367 171.563 174.900 0.051 0.000 1.416 156 G CA -1.435 43.709 45.100 0.072 0.000 0.829 156 G HN 0.477 nan 8.290 nan 0.000 0.480 157 P HA 0.215 nan 4.420 nan 0.000 0.297 157 P C 0.622 177.944 177.300 0.037 0.000 1.331 157 P CA -0.137 62.987 63.100 0.039 0.000 0.803 157 P CB 2.144 33.864 31.700 0.033 0.000 0.929 158 S N 3.097 118.821 115.700 0.040 0.000 2.399 158 S HA -0.118 4.537 4.470 0.308 0.000 0.231 158 S C 1.630 176.258 174.600 0.046 0.000 1.022 158 S CA 2.189 60.418 58.200 0.049 0.000 0.983 158 S CB -0.989 62.233 63.200 0.036 0.000 0.803 158 S HN 0.618 nan 8.310 nan 0.000 0.480 159 T N -0.569 114.006 114.554 0.035 0.000 3.072 159 T HA 0.122 4.656 4.350 0.308 0.000 0.266 159 T C 0.803 175.514 174.700 0.018 0.000 1.127 159 T CA 0.342 62.459 62.100 0.028 0.000 1.107 159 T CB -0.268 68.615 68.868 0.025 0.000 0.910 159 T HN 0.339 nan 8.240 nan 0.000 0.513 160 R N 1.174 121.682 120.500 0.013 0.000 2.585 160 R HA 0.273 4.798 4.340 0.308 0.000 0.278 160 R C -2.484 173.807 176.300 -0.015 0.000 1.663 160 R CA -1.793 54.304 56.100 -0.005 0.000 1.592 160 R CB 1.391 31.678 30.300 -0.021 0.000 1.200 160 R HN 0.136 nan 8.270 nan 0.000 0.611 161 P HA -0.234 nan 4.420 nan 0.000 0.219 161 P C 1.265 178.465 177.300 -0.167 0.000 1.146 161 P CA 1.160 64.275 63.100 0.026 0.000 0.808 161 P CB 0.336 32.135 31.700 0.165 0.000 0.779 162 E N 0.284 120.410 120.200 -0.123 0.000 2.150 162 E HA -0.174 4.361 4.350 0.308 0.000 0.193 162 E C 1.714 178.195 176.600 -0.197 0.000 0.985 162 E CA 1.094 57.388 56.400 -0.177 0.000 0.814 162 E CB -0.555 29.090 29.700 -0.091 0.000 0.752 162 E HN 0.135 nan 8.360 nan 0.000 0.466 163 R N 0.354 120.772 120.500 -0.137 0.000 2.093 163 R HA 0.041 4.566 4.340 0.308 0.000 0.224 163 R C 2.507 178.722 176.300 -0.142 0.000 1.101 163 R CA 0.650 56.683 56.100 -0.112 0.000 0.979 163 R CB -1.024 29.240 30.300 -0.060 0.000 0.877 163 R HN 0.245 nan 8.270 nan 0.000 0.441 164 L N 0.955 122.083 121.223 -0.160 0.000 2.046 164 L HA -0.102 4.423 4.340 0.308 0.000 0.208 164 L C 2.419 179.092 176.870 -0.328 0.000 1.077 164 L CA 1.837 56.584 54.840 -0.156 0.000 0.747 164 L CB -0.784 41.246 42.059 -0.048 0.000 0.896 164 L HN 0.098 nan 8.230 nan 0.000 0.432 165 S N -0.873 114.392 115.700 -0.725 0.000 2.370 165 S HA -0.265 4.390 4.470 0.308 0.000 0.226 165 S C 2.285 176.654 174.600 -0.386 0.000 1.033 165 S CA 1.453 59.089 58.200 -0.941 0.000 1.011 165 S CB -0.356 62.057 63.200 -1.311 0.000 0.852 165 S HN 0.494 nan 8.310 nan 0.000 0.457 166 R N 0.847 121.179 120.500 -0.281 0.000 2.081 166 R HA 0.016 4.541 4.340 0.308 0.000 0.235 166 R C 2.190 178.408 176.300 -0.137 0.000 1.131 166 R CA 1.643 57.644 56.100 -0.165 0.000 0.960 166 R CB -1.179 29.048 30.300 -0.123 0.000 0.856 166 R HN 0.489 nan 8.270 nan 0.000 0.436 167 L N 0.629 121.770 121.223 -0.137 0.000 2.042 167 L HA -0.105 4.420 4.340 0.308 0.000 0.210 167 L C 2.276 179.053 176.870 -0.155 0.000 1.076 167 L CA 2.137 56.901 54.840 -0.127 0.000 0.749 167 L CB -0.743 41.264 42.059 -0.087 0.000 0.893 167 L HN 0.170 nan 8.230 nan 0.000 0.432 168 R N 0.275 120.700 120.500 -0.124 0.000 2.091 168 R HA -0.173 4.352 4.340 0.308 0.000 0.238 168 R C 2.101 178.353 176.300 -0.081 0.000 1.136 168 R CA 2.033 58.084 56.100 -0.081 0.000 0.959 168 R CB -0.610 29.697 30.300 0.011 0.000 0.856 168 R HN 0.606 nan 8.270 nan 0.000 0.437 169 E N -0.202 119.947 120.200 -0.084 0.000 2.085 169 E HA -0.183 4.352 4.350 0.308 0.000 0.194 169 E C 2.035 178.590 176.600 -0.076 0.000 0.994 169 E CA 1.741 58.102 56.400 -0.064 0.000 0.801 169 E CB -0.207 29.453 29.700 -0.066 0.000 0.743 169 E HN 0.397 nan 8.360 nan 0.000 0.453 170 I N 1.268 121.776 120.570 -0.103 0.000 2.202 170 I HA -0.227 4.127 4.170 0.308 0.000 0.242 170 I C 2.572 178.606 176.117 -0.138 0.000 1.091 170 I CA 1.020 62.256 61.300 -0.107 0.000 1.368 170 I CB -0.295 37.639 38.000 -0.111 0.000 1.058 170 I HN 0.195 nan 8.210 nan 0.000 0.410 171 I N -1.296 119.141 120.570 -0.222 0.000 3.226 171 I HA 0.347 4.702 4.170 0.308 0.000 0.277 171 I C 1.060 177.101 176.117 -0.126 0.000 1.243 171 I CA 0.383 61.515 61.300 -0.280 0.000 1.459 171 I CB -0.677 36.934 38.000 -0.647 0.000 1.093 171 I HN 0.238 nan 8.210 nan 0.000 0.453 172 G N 1.760 110.510 108.800 -0.084 0.000 2.781 172 G HA2 -0.206 3.939 3.960 0.308 0.000 0.683 172 G HA3 -0.206 3.939 3.960 0.308 0.000 0.683 172 G C 0.040 174.935 174.900 -0.007 0.000 1.390 172 G CA -0.040 45.041 45.100 -0.031 0.000 0.850 172 G HN 0.300 nan 8.290 nan 0.000 0.557 173 Q N -0.300 119.508 119.800 0.014 0.000 2.369 173 Q HA -0.020 4.505 4.340 0.308 0.000 0.206 173 Q C 1.769 177.799 176.000 0.050 0.000 0.963 173 Q CA 1.588 57.410 55.803 0.032 0.000 0.894 173 Q CB 0.029 28.787 28.738 0.032 0.000 0.965 173 Q HN 0.661 nan 8.270 nan 0.000 0.475 174 D N 0.376 120.804 120.400 0.048 0.000 2.234 174 D HA 0.010 4.835 4.640 0.308 0.000 0.205 174 D C 0.369 176.727 176.300 0.097 0.000 0.962 174 D CA 0.303 54.340 54.000 0.063 0.000 0.855 174 D CB 0.253 41.080 40.800 0.045 0.000 0.951 174 D HN -0.018 nan 8.370 nan 0.000 0.500 175 S N 0.114 115.875 115.700 0.102 0.000 2.593 175 S HA 0.204 4.859 4.470 0.308 0.000 0.269 175 S C -0.145 174.591 174.600 0.227 0.000 1.334 175 S CA -0.485 57.817 58.200 0.171 0.000 1.015 175 S CB 0.774 64.070 63.200 0.161 0.000 0.912 175 S HN 0.062 nan 8.310 nan 0.000 0.541 176 F N 2.041 122.044 119.950 0.089 0.000 2.436 176 F HA 0.654 5.366 4.527 0.308 0.000 0.340 176 F C -0.804 175.089 175.800 0.156 0.000 1.113 176 F CA -1.105 56.943 58.000 0.079 0.000 1.022 176 F CB 0.983 39.988 39.000 0.007 0.000 1.128 176 F HN 0.319 nan 8.300 nan 0.000 0.466 177 L N 8.549 129.559 121.223 -0.354 0.000 2.406 177 L HA 0.617 5.142 4.340 0.308 0.000 0.272 177 L C -1.197 175.514 176.870 -0.264 0.000 0.980 177 L CA -0.693 54.069 54.840 -0.129 0.000 0.831 177 L CB 1.413 43.447 42.059 -0.040 0.000 1.253 177 L HN 0.575 nan 8.230 nan 0.000 0.406 178 I N 0.906 121.447 120.570 -0.049 0.000 2.797 178 I HA 0.858 5.213 4.170 0.308 0.000 0.307 178 I C -0.646 175.469 176.117 -0.003 0.000 1.033 178 I CA -0.570 60.696 61.300 -0.058 0.000 1.071 178 I CB 2.218 40.213 38.000 -0.010 0.000 1.255 178 I HN 0.623 nan 8.210 nan 0.000 0.445 179 S N 5.295 120.982 115.700 -0.022 0.000 2.736 179 S HA 0.643 5.298 4.470 0.308 0.000 0.285 179 S C -2.859 171.732 174.600 -0.015 0.000 1.163 179 S CA -0.992 57.208 58.200 0.000 0.000 1.025 179 S CB 1.735 64.946 63.200 0.018 0.000 1.030 179 S HN 0.660 nan 8.310 nan 0.000 0.486 180 P HA 0.620 nan 4.420 nan 0.000 0.286 180 P C 0.499 177.801 177.300 0.004 0.000 1.292 180 P CA 0.094 63.184 63.100 -0.016 0.000 0.842 180 P CB 1.112 32.804 31.700 -0.013 0.000 1.207 181 G N -1.466 107.334 108.800 -0.000 0.000 2.148 181 G HA2 -0.138 4.006 3.960 0.308 0.000 0.203 181 G HA3 -0.138 4.006 3.960 0.308 0.000 0.203 181 G C -0.327 174.580 174.900 0.012 0.000 0.993 181 G CA -0.234 44.875 45.100 0.015 0.000 0.661 181 G HN 0.480 nan 8.290 nan 0.000 0.518 182 V N 0.651 120.558 119.914 -0.012 0.000 2.461 182 V HA 0.672 4.977 4.120 0.308 0.000 0.275 182 V C 1.564 177.673 176.094 0.026 0.000 1.047 182 V CA 1.251 63.552 62.300 0.003 0.000 0.955 182 V CB 0.559 32.350 31.823 -0.052 0.000 0.988 182 V HN 1.961 nan 8.190 nan 0.000 0.471 183 G N 4.997 113.858 108.800 0.102 0.000 3.226 183 G HA2 -0.219 3.925 3.960 0.308 0.000 0.270 183 G HA3 -0.219 3.925 3.960 0.308 0.000 0.270 183 G C 1.175 176.113 174.900 0.064 0.000 1.592 183 G CA 0.362 45.550 45.100 0.145 0.000 1.055 183 G HN 1.327 nan 8.290 nan 0.000 0.582 184 A N -0.094 122.744 122.820 0.030 0.000 1.917 184 A HA -0.057 4.448 4.320 0.308 0.000 0.219 184 A C 2.230 179.821 177.584 0.012 0.000 1.182 184 A CA 2.648 54.687 52.037 0.004 0.000 0.633 184 A CB -0.568 18.414 19.000 -0.031 0.000 0.819 184 A HN 0.774 nan 8.150 nan 0.000 0.448 185 Q N -2.308 117.502 119.800 0.017 0.000 2.425 185 Q HA 0.274 4.799 4.340 0.308 0.000 0.204 185 Q C 1.194 177.210 176.000 0.027 0.000 0.933 185 Q CA 0.455 56.273 55.803 0.025 0.000 0.939 185 Q CB 0.260 29.017 28.738 0.032 0.000 1.044 185 Q HN 0.910 nan 8.270 nan 0.000 0.513 186 G N 0.070 108.888 108.800 0.030 0.000 2.211 186 G HA2 -0.190 3.954 3.960 0.308 0.000 0.201 186 G HA3 -0.190 3.954 3.960 0.308 0.000 0.201 186 G C 0.361 175.283 174.900 0.037 0.000 0.997 186 G CA -0.498 44.620 45.100 0.030 0.000 0.652 186 G HN 0.492 nan 8.290 nan 0.000 0.500 187 G N 0.028 108.854 108.800 0.042 0.000 2.483 187 G HA2 0.457 4.602 3.960 0.308 0.000 0.248 187 G HA3 0.457 4.602 3.960 0.308 0.000 0.248 187 G C -0.481 174.457 174.900 0.063 0.000 1.248 187 G CA 0.623 45.752 45.100 0.048 0.000 0.838 187 G HN 0.420 nan 8.290 nan 0.000 0.566 188 D N 1.473 121.910 120.400 0.061 0.000 2.198 188 D HA 0.409 5.234 4.640 0.308 0.000 0.245 188 D C -1.311 175.033 176.300 0.073 0.000 1.079 188 D CA -1.812 52.227 54.000 0.066 0.000 0.854 188 D CB 2.204 43.030 40.800 0.044 0.000 1.148 188 D HN 0.026 nan 8.370 nan 0.000 0.456 189 P HA -0.046 nan 4.420 nan 0.000 0.214 189 P C 1.352 178.680 177.300 0.047 0.000 1.163 189 P CA 1.153 64.317 63.100 0.106 0.000 0.883 189 P CB 0.051 31.882 31.700 0.219 0.000 0.788 190 G N 0.112 108.931 108.800 0.032 0.000 2.421 190 G HA2 -0.237 3.908 3.960 0.308 0.000 0.216 190 G HA3 -0.237 3.908 3.960 0.308 0.000 0.216 190 G C 1.552 176.424 174.900 -0.046 0.000 1.171 190 G CA 0.621 45.716 45.100 -0.009 0.000 0.775 190 G HN 0.191 nan 8.290 nan 0.000 0.543 191 E N 0.437 120.623 120.200 -0.025 0.000 2.110 191 E HA -0.093 4.442 4.350 0.308 0.000 0.193 191 E C 2.790 179.363 176.600 -0.045 0.000 0.988 191 E CA 1.362 57.738 56.400 -0.041 0.000 0.804 191 E CB -0.702 29.017 29.700 0.032 0.000 0.745 191 E HN 0.344 nan 8.360 nan 0.000 0.458 192 T N 1.725 116.292 114.554 0.022 0.000 2.788 192 T HA -0.083 4.452 4.350 0.308 0.000 0.268 192 T C 1.948 176.646 174.700 -0.003 0.000 1.044 192 T CA 0.721 62.860 62.100 0.065 0.000 1.139 192 T CB -0.123 68.777 68.868 0.054 0.000 0.867 192 T HN 0.110 nan 8.240 nan 0.000 0.454 193 L N 0.414 121.599 121.223 -0.064 0.000 2.610 193 L HA 0.119 4.644 4.340 0.308 0.000 0.232 193 L C 2.529 179.286 176.870 -0.189 0.000 1.149 193 L CA 0.405 55.193 54.840 -0.088 0.000 0.872 193 L CB -0.343 41.684 42.059 -0.054 0.000 0.992 193 L HN 0.155 nan 8.230 nan 0.000 0.447 194 R N -0.542 119.728 120.500 -0.383 0.000 2.152 194 R HA -0.113 4.411 4.340 0.308 0.000 0.232 194 R C 1.372 177.256 176.300 -0.694 0.000 1.117 194 R CA 1.422 57.111 56.100 -0.684 0.000 0.981 194 R CB -0.031 29.535 30.300 -1.223 0.000 0.870 194 R HN 0.289 nan 8.270 nan 0.000 0.451 195 F N -1.163 118.775 119.950 -0.021 0.000 2.640 195 F HA 0.374 5.088 4.527 0.312 0.000 0.285 195 F C 0.897 176.669 175.800 -0.047 0.000 1.031 195 F CA -0.615 57.367 58.000 -0.030 0.000 1.240 195 F CB -0.274 38.710 39.000 -0.027 0.000 1.011 195 F HN -0.176 nan 8.300 nan 0.000 0.656 196 A N 0.671 123.550 122.820 0.099 0.000 2.293 196 A HA 0.296 4.801 4.320 0.308 0.000 0.302 196 A C 0.848 178.385 177.584 -0.078 0.000 1.119 196 A CA -0.323 51.709 52.037 -0.008 0.000 0.823 196 A CB 0.210 19.203 19.000 -0.011 0.000 1.097 196 A HN 0.256 nan 8.150 nan 0.000 0.491 197 D N 0.458 120.741 120.400 -0.194 0.000 2.149 197 D HA 0.132 4.957 4.640 0.308 0.000 0.201 197 D C 0.733 176.958 176.300 -0.126 0.000 0.972 197 D CA 1.929 55.812 54.000 -0.195 0.000 0.835 197 D CB 0.199 40.734 40.800 -0.441 0.000 0.966 197 D HN 0.660 nan 8.370 nan 0.000 0.476 198 A N 0.508 123.226 122.820 -0.170 0.000 2.539 198 A HA 0.584 5.089 4.320 0.308 0.000 0.296 198 A C -0.611 176.936 177.584 -0.062 0.000 1.073 198 A CA -0.803 51.197 52.037 -0.061 0.000 0.700 198 A CB 1.357 20.365 19.000 0.014 0.000 1.296 198 A HN 0.121 nan 8.150 nan 0.000 0.405 199 I N -0.651 119.890 120.570 -0.049 0.000 2.498 199 I HA 0.698 5.053 4.170 0.308 0.000 0.301 199 I C -0.762 175.300 176.117 -0.091 0.000 0.984 199 I CA -0.700 60.559 61.300 -0.067 0.000 1.204 199 I CB 1.294 39.247 38.000 -0.078 0.000 1.362 199 I HN 0.457 nan 8.210 nan 0.000 0.471 200 I N 5.549 126.062 120.570 -0.095 0.000 2.336 200 I HA 0.421 4.775 4.170 0.308 0.000 0.292 200 I C -0.624 175.403 176.117 -0.149 0.000 0.991 200 I CA -0.752 60.485 61.300 -0.106 0.000 1.227 200 I CB 1.813 39.764 38.000 -0.081 0.000 1.366 200 I HN 0.357 nan 8.210 nan 0.000 0.466 201 V N 5.731 125.533 119.914 -0.187 0.000 2.525 201 V HA 0.518 4.823 4.120 0.308 0.000 0.299 201 V C 0.508 176.520 176.094 -0.137 0.000 1.034 201 V CA -0.323 61.819 62.300 -0.263 0.000 0.863 201 V CB 1.316 32.788 31.823 -0.586 0.000 0.999 201 V HN 0.965 nan 8.190 nan 0.000 0.423 202 G N 3.332 112.075 108.800 -0.095 0.000 2.529 202 G HA2 0.108 4.252 3.960 0.308 0.000 0.220 202 G HA3 0.108 4.252 3.960 0.308 0.000 0.220 202 G C 1.102 175.745 174.900 -0.428 0.000 1.976 202 G CA -0.114 44.989 45.100 0.004 0.000 0.789 202 G HN 0.547 nan 8.290 nan 0.000 0.695 203 R N 0.564 120.679 120.500 -0.641 0.000 2.105 203 R HA -0.045 4.480 4.340 0.308 0.000 0.239 203 R C 2.824 178.871 176.300 -0.422 0.000 1.135 203 R CA 1.554 57.134 56.100 -0.866 0.000 0.967 203 R CB -0.363 29.666 30.300 -0.453 0.000 0.861 203 R HN 0.289 nan 8.270 nan 0.000 0.442 204 S N 0.313 115.906 115.700 -0.178 0.000 2.442 204 S HA -0.064 4.591 4.470 0.308 0.000 0.236 204 S C 1.740 176.395 174.600 0.092 0.000 1.007 204 S CA 0.934 59.154 58.200 0.034 0.000 0.965 204 S CB -0.061 63.308 63.200 0.282 0.000 0.773 204 S HN 0.248 nan 8.310 nan 0.000 0.504 205 I N -0.205 120.356 120.570 -0.015 0.000 2.681 205 I HA -0.013 4.341 4.170 0.308 0.000 0.247 205 I C 2.124 178.262 176.117 0.035 0.000 1.091 205 I CA 0.548 61.874 61.300 0.043 0.000 1.442 205 I CB -0.351 37.674 38.000 0.042 0.000 1.219 205 I HN 0.358 nan 8.210 nan 0.000 0.451 206 Y N 0.851 121.169 120.300 0.031 0.000 2.509 206 Y HA 0.152 4.886 4.550 0.307 0.000 0.293 206 Y C 1.688 177.607 175.900 0.033 0.000 1.133 206 Y CA 0.775 58.893 58.100 0.030 0.000 1.283 206 Y CB -0.817 37.659 38.460 0.027 0.000 1.001 206 Y HN 0.043 nan 8.280 nan 0.000 0.555 207 L N 0.558 121.728 121.223 -0.088 0.000 2.640 207 L HA 0.451 4.976 4.340 0.308 0.000 0.230 207 L C 1.362 178.234 176.870 0.003 0.000 1.123 207 L CA -0.161 54.678 54.840 -0.003 0.000 0.900 207 L CB -0.326 41.679 42.059 -0.090 0.000 1.146 207 L HN 0.260 nan 8.230 nan 0.000 0.484 208 A N 0.242 123.062 122.820 -0.000 0.000 2.507 208 A HA -0.041 4.464 4.320 0.308 0.000 0.235 208 A C 0.943 178.540 177.584 0.023 0.000 1.070 208 A CA -0.094 51.948 52.037 0.009 0.000 0.768 208 A CB 0.195 19.206 19.000 0.017 0.000 1.011 208 A HN 0.206 nan 8.150 nan 0.000 0.502 209 D N 0.183 120.591 120.400 0.013 0.000 2.123 209 D HA -0.118 4.706 4.640 0.308 0.000 0.196 209 D C 0.275 176.589 176.300 0.023 0.000 0.992 209 D CA 1.663 55.673 54.000 0.017 0.000 0.833 209 D CB 0.090 40.894 40.800 0.008 0.000 0.954 209 D HN 0.543 nan 8.370 nan 0.000 0.455 210 N N -0.346 118.366 118.700 0.019 0.000 2.682 210 N HA 0.143 5.068 4.740 0.308 0.000 0.252 210 N C -2.265 173.263 175.510 0.031 0.000 1.081 210 N CA -1.857 51.208 53.050 0.025 0.000 0.844 210 N CB 1.827 40.323 38.487 0.015 0.000 1.167 210 N HN -0.268 nan 8.380 nan 0.000 0.523 211 P HA -0.051 nan 4.420 nan 0.000 0.218 211 P C 0.979 178.312 177.300 0.055 0.000 1.148 211 P CA 1.064 64.201 63.100 0.061 0.000 0.822 211 P CB 0.363 32.113 31.700 0.082 0.000 0.784 212 A N 0.118 122.983 122.820 0.074 0.000 1.902 212 A HA -0.100 4.405 4.320 0.308 0.000 0.217 212 A C 2.326 179.909 177.584 -0.002 0.000 1.181 212 A CA 2.073 54.180 52.037 0.116 0.000 0.623 212 A CB -1.570 17.536 19.000 0.178 0.000 0.818 212 A HN 0.197 nan 8.150 nan 0.000 0.443 213 A N -0.252 122.566 122.820 -0.002 0.000 1.930 213 A HA 0.213 4.718 4.320 0.308 0.000 0.217 213 A C 2.470 179.998 177.584 -0.094 0.000 1.175 213 A CA 1.903 53.912 52.037 -0.047 0.000 0.627 213 A CB -0.907 18.079 19.000 -0.023 0.000 0.815 213 A HN 0.993 nan 8.150 nan 0.000 0.443 214 A N 0.040 122.829 122.820 -0.052 0.000 1.877 214 A HA 0.152 4.657 4.320 0.308 0.000 0.216 214 A C 2.527 180.127 177.584 0.027 0.000 1.186 214 A CA 2.131 54.153 52.037 -0.026 0.000 0.620 214 A CB -1.086 17.948 19.000 0.056 0.000 0.822 214 A HN 1.030 nan 8.150 nan 0.000 0.443 215 A N -0.090 122.707 122.820 -0.038 0.000 1.877 215 A HA 0.129 4.634 4.320 0.308 0.000 0.216 215 A C 2.537 179.887 177.584 -0.390 0.000 1.186 215 A CA 2.286 54.245 52.037 -0.130 0.000 0.620 215 A CB -1.152 17.723 19.000 -0.208 0.000 0.822 215 A HN 1.142 nan 8.150 nan 0.000 0.443 216 A N -0.515 121.882 122.820 -0.705 0.000 1.940 216 A HA 0.055 4.560 4.320 0.308 0.000 0.219 216 A C 2.412 179.858 177.584 -0.230 0.000 1.176 216 A CA 2.099 53.785 52.037 -0.584 0.000 0.631 216 A CB -1.420 17.358 19.000 -0.371 0.000 0.814 216 A HN 0.772 nan 8.150 nan 0.000 0.446 217 G N -1.381 107.302 108.800 -0.195 0.000 2.418 217 G HA2 -0.152 3.993 3.960 0.308 0.000 0.217 217 G HA3 -0.152 3.993 3.960 0.308 0.000 0.217 217 G C 1.351 176.131 174.900 -0.201 0.000 1.158 217 G CA 1.051 46.030 45.100 -0.201 0.000 0.771 217 G HN 0.408 nan 8.290 nan 0.000 0.545 218 F N 0.900 120.778 119.950 -0.120 0.000 2.095 218 F HA 0.009 4.721 4.527 0.308 0.000 0.298 218 F C 2.651 178.408 175.800 -0.072 0.000 1.104 218 F CA 0.978 58.926 58.000 -0.086 0.000 1.232 218 F CB -0.296 38.654 39.000 -0.083 0.000 0.987 218 F HN 0.057 nan 8.300 nan 0.000 0.475 219 I N -0.389 120.236 120.570 0.092 0.000 2.226 219 I HA -0.268 4.087 4.170 0.308 0.000 0.245 219 I C 2.440 178.574 176.117 0.028 0.000 1.100 219 I CA 1.483 62.816 61.300 0.055 0.000 1.374 219 I CB -0.428 37.599 38.000 0.045 0.000 1.057 219 I HN 0.076 nan 8.210 nan 0.000 0.413 220 E N 1.238 121.433 120.200 -0.009 0.000 2.058 220 E HA -0.213 4.322 4.350 0.308 0.000 0.194 220 E C 2.164 178.753 176.600 -0.018 0.000 0.997 220 E CA 2.050 58.439 56.400 -0.018 0.000 0.801 220 E CB -0.186 29.487 29.700 -0.045 0.000 0.746 220 E HN 0.291 nan 8.360 nan 0.000 0.450 221 S N -0.066 115.616 115.700 -0.030 0.000 2.383 221 S HA -0.121 4.534 4.470 0.308 0.000 0.229 221 S C 1.746 176.348 174.600 0.004 0.000 1.030 221 S CA 1.348 59.532 58.200 -0.026 0.000 1.002 221 S CB -0.455 62.721 63.200 -0.041 0.000 0.829 221 S HN 0.628 nan 8.310 nan 0.000 0.467 222 I N -1.473 119.113 120.570 0.027 0.000 3.914 222 I HA 0.377 4.731 4.170 0.308 0.000 0.333 222 I C 1.456 177.585 176.117 0.019 0.000 1.449 222 I CA -0.121 61.194 61.300 0.025 0.000 1.135 222 I CB 0.003 38.029 38.000 0.043 0.000 1.073 222 I HN 0.004 nan 8.210 nan 0.000 0.401 223 K N 2.778 123.188 120.400 0.016 0.000 2.113 223 K HA -0.219 4.286 4.320 0.308 0.000 0.208 223 K C 1.332 177.940 176.600 0.014 0.000 1.047 223 K CA 2.364 58.662 56.287 0.019 0.000 0.928 223 K CB -0.105 32.404 32.500 0.014 0.000 0.716 223 K HN 0.686 nan 8.250 nan 0.000 0.446 224 D N 0.101 120.504 120.400 0.006 0.000 2.319 224 D HA -0.018 4.807 4.640 0.308 0.000 0.230 224 D C 0.669 176.968 176.300 -0.001 0.000 1.094 224 D CA 0.112 54.113 54.000 0.002 0.000 0.856 224 D CB 0.089 40.887 40.800 -0.004 0.000 0.915 224 D HN 0.203 nan 8.370 nan 0.000 0.517 225 L N 0.000 121.224 121.223 0.002 0.000 2.949 225 L HA 0.000 4.525 4.340 0.308 0.000 0.249 225 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 225 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502