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 1znc_1_B DATA FIRST_RESID 5 DATA SEQUENCE WCYEVQLVPV KWXXXGGNcQ KDRQSPINIV TTKAKVDKKL GRFFFGYDKK DATA SEQUENCE QTWTVQNNGH SVMMLLENXX XKASISGGGL PAPYQAKQLH LHWSDLPYKG DATA SEQUENCE SEHSLDGEHF AMEMHIVHEX XXXXXXXXXX XXXEDEIAVL AFLVEATQVN DATA SEQUENCE EGFQPLVEAL SNIPKPEMST TMAESSLLDL LPEKRHYFRY LGSLTTPTcD DATA SEQUENCE EKVVWTVFRE PIQLHREQIL AFQKLYYDKX XEQTVSMKDN VRPLQQLGQR DATA SEQUENCE TVIKS 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.517 176.519 -0.004 0.000 1.175 5 W CA 0.000 57.273 57.345 -0.120 0.000 1.226 5 W CB 0.000 29.131 29.460 -0.549 0.000 1.126 6 C N -0.602 118.949 119.300 0.419 0.000 3.236 6 C HA 0.475 nan 4.460 nan 0.000 0.312 6 C C -1.639 173.574 174.990 0.371 0.000 1.374 6 C CA -0.804 58.355 59.018 0.234 0.000 1.455 6 C CB 3.994 31.794 27.740 0.100 0.000 1.834 6 C HN 0.877 9.537 8.230 0.718 0.000 0.460 7 Y N 0.042 120.539 120.300 0.329 0.000 2.352 7 Y HA 0.052 nan 4.550 nan 0.000 0.326 7 Y C 0.285 176.228 175.900 0.072 0.000 1.166 7 Y CA -0.421 57.827 58.100 0.247 0.000 1.182 7 Y CB 1.199 39.796 38.460 0.228 0.000 1.216 7 Y HN 0.124 8.861 8.280 0.242 -0.312 0.474 8 E N 1.000 121.312 120.200 0.186 0.000 2.068 8 E HA -0.563 nan 4.350 nan 0.000 0.207 8 E C 1.608 178.237 176.600 0.049 0.000 1.032 8 E CA 3.512 59.956 56.400 0.074 0.000 0.839 8 E CB -0.353 29.366 29.700 0.031 0.000 0.758 8 E HN 0.360 8.842 8.360 0.204 0.000 0.457 9 V N -2.115 117.833 119.914 0.056 0.000 2.278 9 V HA -0.477 nan 4.120 nan 0.000 0.251 9 V C 1.484 177.560 176.094 -0.031 0.000 1.062 9 V CA 3.232 65.547 62.300 0.025 0.000 1.038 9 V CB -0.342 31.512 31.823 0.052 0.000 0.646 9 V HN 0.056 8.298 8.190 0.086 0.000 0.447 10 Q N -1.768 117.950 119.800 -0.136 0.000 1.911 10 Q HA -0.201 nan 4.340 nan 0.000 0.202 10 Q C 1.264 177.179 176.000 -0.142 0.000 0.976 10 Q CA 1.613 57.241 55.803 -0.293 0.000 0.845 10 Q CB -0.355 27.907 28.738 -0.793 0.000 0.903 10 Q HN -0.624 7.588 8.270 -0.096 0.000 0.437 11 L N 1.180 122.512 121.223 0.183 0.000 2.954 11 L HA -0.196 nan 4.340 nan 0.000 0.316 11 L C -0.564 176.545 176.870 0.399 0.000 1.192 11 L CA -0.395 54.609 54.840 0.273 0.000 0.863 11 L CB -0.134 42.128 42.059 0.338 0.000 1.198 11 L HN -0.073 8.260 8.230 0.171 0.000 0.519 12 V N -1.340 118.714 119.914 0.233 0.000 3.036 12 V HA 0.372 nan 4.120 nan 0.000 0.308 12 V C -0.108 175.835 176.094 -0.252 0.000 1.070 12 V CA -2.365 59.999 62.300 0.106 0.000 1.056 12 V CB -0.255 31.572 31.823 0.006 0.000 1.084 12 V HN 0.034 8.318 8.190 0.157 0.000 0.471 13 P HA -0.311 nan 4.420 nan 0.000 0.217 13 P C -0.059 176.719 177.300 -0.870 0.000 1.162 13 P CA 3.038 65.188 63.100 -1.584 0.000 0.901 13 P CB -0.706 30.422 31.700 -0.953 0.000 0.793 14 V N -9.246 110.420 119.914 -0.413 0.000 2.913 14 V HA -0.089 nan 4.120 nan 0.000 0.260 14 V C 0.508 176.538 176.094 -0.107 0.000 1.098 14 V CA 2.151 64.322 62.300 -0.214 0.000 1.121 14 V CB -0.902 30.842 31.823 -0.132 0.000 0.714 14 V HN -0.126 7.856 8.190 -0.347 0.000 0.487 15 K N -2.262 118.099 120.400 -0.065 0.000 2.440 15 K HA 0.154 nan 4.320 nan 0.000 0.206 15 K C -0.570 176.160 176.600 0.216 0.000 1.025 15 K CA -0.690 55.636 56.287 0.064 0.000 1.135 15 K CB 0.520 33.063 32.500 0.071 0.000 0.856 15 K HN -0.073 7.931 8.250 -0.132 0.167 0.502 21 G N 0.958 109.756 108.800 -0.003 0.000 2.578 21 G HA2 -0.440 nan 3.960 nan 0.000 0.313 21 G HA3 -0.440 nan 3.960 nan 0.000 0.313 21 G C 0.730 175.635 174.900 0.009 0.000 1.324 21 G CA 0.847 45.938 45.100 -0.016 0.000 0.955 21 G HN -0.102 8.186 8.290 -0.004 0.000 0.541 22 N N 0.557 119.261 118.700 0.006 0.000 2.314 22 N HA 0.147 nan 4.740 nan 0.000 0.200 22 N C 1.689 177.224 175.510 0.041 0.000 1.135 22 N CA 0.200 53.264 53.050 0.023 0.000 0.835 22 N CB -0.205 38.295 38.487 0.021 0.000 0.989 22 N HN -0.267 8.106 8.380 -0.012 0.000 0.478 23 c N -0.299 118.336 118.600 0.058 0.000 2.422 23 c HA -0.169 nan 4.570 nan 0.000 0.286 23 c C 0.596 174.730 174.090 0.073 0.000 1.412 23 c CA 2.498 58.891 56.329 0.106 0.000 1.786 23 c CB -1.631 41.014 42.510 0.226 0.000 1.835 23 c HN -0.258 7.899 8.230 0.048 0.102 0.533 24 Q N -2.544 117.287 119.800 0.052 0.000 2.220 24 Q HA 0.105 nan 4.340 nan 0.000 0.205 24 Q C 0.114 176.128 176.000 0.022 0.000 0.865 24 Q CA -1.048 54.773 55.803 0.030 0.000 0.960 24 Q CB -0.573 28.182 28.738 0.028 0.000 1.097 24 Q HN 0.021 8.269 8.270 0.052 0.052 0.493 25 K N 1.084 121.502 120.400 0.029 0.000 2.731 25 K HA 0.021 nan 4.320 nan 0.000 0.284 25 K C 0.134 176.749 176.600 0.024 0.000 1.027 25 K CA -0.195 56.108 56.287 0.027 0.000 1.040 25 K CB 0.443 32.962 32.500 0.033 0.000 1.334 25 K HN -0.371 7.741 8.250 0.037 0.161 0.498 26 D N -2.464 117.953 120.400 0.028 0.000 2.407 26 D HA 0.112 nan 4.640 nan 0.000 0.208 26 D C -0.150 176.173 176.300 0.038 0.000 1.083 26 D CA 0.840 54.855 54.000 0.026 0.000 0.844 26 D CB 0.605 41.418 40.800 0.021 0.000 0.967 26 D HN 0.018 8.407 8.370 0.031 0.000 0.506 27 R N -0.641 119.894 120.500 0.058 0.000 2.983 27 R HA 0.241 nan 4.340 nan 0.000 0.300 27 R C -1.035 175.334 176.300 0.115 0.000 1.367 27 R CA -0.788 55.367 56.100 0.090 0.000 1.564 27 R CB 0.275 30.635 30.300 0.100 0.000 1.314 27 R HN -0.406 8.212 8.270 0.056 -0.314 0.622 28 Q N -0.458 119.392 119.800 0.084 0.000 2.180 28 Q HA 0.469 nan 4.340 nan 0.000 0.241 28 Q C -1.116 174.925 176.000 0.068 0.000 0.970 28 Q CA -1.646 54.206 55.803 0.082 0.000 0.919 28 Q CB 3.091 31.851 28.738 0.037 0.000 1.222 28 Q HN 0.079 8.382 8.270 0.055 0.000 0.482 29 S N -0.476 115.243 115.700 0.033 0.000 2.599 29 S HA 0.651 nan 4.470 nan 0.000 0.287 29 S C -2.674 171.809 174.600 -0.194 0.000 1.105 29 S CA -2.558 55.562 58.200 -0.134 0.000 0.899 29 S CB 1.940 64.983 63.200 -0.261 0.000 1.100 29 S HN -0.163 8.188 8.310 0.068 0.000 0.482 30 P HA 0.564 nan 4.420 nan 0.000 0.277 30 P C -1.747 175.295 177.300 -0.429 0.000 1.271 30 P CA -0.815 61.843 63.100 -0.737 0.000 0.795 30 P CB 0.923 32.091 31.700 -0.886 0.000 1.101 31 I N -7.871 112.455 120.570 -0.407 0.000 3.174 31 I HA 0.486 nan 4.170 nan 0.000 0.313 31 I C -2.369 173.622 176.117 -0.210 0.000 1.155 31 I CA -2.217 58.917 61.300 -0.278 0.000 0.977 31 I CB 3.429 41.197 38.000 -0.387 0.000 1.248 31 I HN -0.543 7.386 8.210 -0.469 0.000 0.453 32 N N -0.434 118.150 118.700 -0.194 0.000 2.438 32 N HA 0.318 nan 4.740 nan 0.000 0.282 32 N C -0.438 174.943 175.510 -0.215 0.000 1.037 32 N CA -0.529 52.416 53.050 -0.175 0.000 0.942 32 N CB 1.293 39.700 38.487 -0.134 0.000 1.136 32 N HN 0.207 8.472 8.380 -0.192 0.000 0.481 33 I N 6.514 126.937 120.570 -0.244 0.000 2.312 33 I HA 0.080 nan 4.170 nan 0.000 0.290 33 I C -1.020 174.919 176.117 -0.298 0.000 1.008 33 I CA -0.618 60.483 61.300 -0.332 0.000 1.226 33 I CB 1.382 39.068 38.000 -0.522 0.000 1.371 33 I HN 0.798 8.769 8.210 -0.220 0.108 0.468 34 V N 8.747 128.526 119.914 -0.226 0.000 2.338 34 V HA 0.071 nan 4.120 nan 0.000 0.255 34 V C 1.410 177.404 176.094 -0.166 0.000 1.082 34 V CA -0.007 62.197 62.300 -0.160 0.000 0.951 34 V CB -1.925 29.834 31.823 -0.106 0.000 1.102 34 V HN 0.712 8.776 8.190 -0.209 0.000 0.489 35 T N 4.946 119.382 114.554 -0.196 0.000 2.680 35 T HA -0.416 nan 4.350 nan 0.000 0.268 35 T C 1.469 176.180 174.700 0.020 0.000 1.033 35 T CA 4.117 66.149 62.100 -0.113 0.000 1.152 35 T CB -0.641 68.216 68.868 -0.018 0.000 0.859 35 T HN 0.370 8.744 8.240 -0.202 -0.255 0.452 36 T N -2.946 111.604 114.554 -0.007 0.000 3.035 36 T HA -0.026 nan 4.350 nan 0.000 0.268 36 T C 1.625 176.326 174.700 0.002 0.000 1.109 36 T CA 2.051 64.155 62.100 0.006 0.000 1.119 36 T CB -0.754 68.111 68.868 -0.006 0.000 0.900 36 T HN 0.252 8.466 8.240 -0.031 0.008 0.503 37 K N 0.033 120.425 120.400 -0.013 0.000 2.379 37 K HA 0.019 nan 4.320 nan 0.000 0.194 37 K C -0.716 175.887 176.600 0.005 0.000 1.031 37 K CA -0.360 55.920 56.287 -0.012 0.000 1.037 37 K CB 0.533 33.014 32.500 -0.032 0.000 0.824 37 K HN -0.306 7.773 8.250 -0.031 0.152 0.516 38 A N 0.228 123.068 122.820 0.032 0.000 2.404 38 A HA -0.043 nan 4.320 nan 0.000 0.273 38 A C -0.342 177.280 177.584 0.064 0.000 1.144 38 A CA 0.082 52.165 52.037 0.077 0.000 0.806 38 A CB 0.499 19.616 19.000 0.194 0.000 1.080 38 A HN -0.779 7.343 8.150 0.033 0.048 0.509 39 K N 4.324 124.750 120.400 0.043 0.000 2.326 39 K HA 0.052 nan 4.320 nan 0.000 0.275 39 K C -0.560 176.045 176.600 0.009 0.000 1.018 39 K CA -0.445 55.855 56.287 0.021 0.000 0.962 39 K CB 0.930 33.439 32.500 0.016 0.000 0.953 39 K HN -0.247 8.031 8.250 0.046 0.000 0.475 40 V N 1.315 121.223 119.914 -0.010 0.000 2.583 40 V HA 0.317 nan 4.120 nan 0.000 0.287 40 V C -0.065 176.005 176.094 -0.039 0.000 1.051 40 V CA -0.270 62.007 62.300 -0.037 0.000 1.010 40 V CB 0.156 31.956 31.823 -0.039 0.000 0.988 40 V HN 0.126 8.311 8.190 -0.007 0.000 0.478 41 D N 5.485 125.847 120.400 -0.063 0.000 2.788 41 D HA 0.269 nan 4.640 nan 0.000 0.247 41 D C 0.235 176.490 176.300 -0.075 0.000 1.236 41 D CA -1.018 52.949 54.000 -0.055 0.000 0.898 41 D CB 3.102 43.877 40.800 -0.042 0.000 1.401 41 D HN 0.110 8.424 8.370 -0.094 0.000 0.549 42 K N 4.793 125.159 120.400 -0.057 0.000 2.211 42 K HA -0.170 nan 4.320 nan 0.000 0.203 42 K C 1.224 177.787 176.600 -0.063 0.000 1.050 42 K CA 2.178 58.429 56.287 -0.059 0.000 0.945 42 K CB 0.169 32.645 32.500 -0.040 0.000 0.732 42 K HN 0.376 8.601 8.250 -0.043 0.000 0.451 43 K N -2.209 118.159 120.400 -0.053 0.000 2.442 43 K HA -0.189 nan 4.320 nan 0.000 0.198 43 K C 0.365 176.922 176.600 -0.072 0.000 1.044 43 K CA 1.323 57.579 56.287 -0.051 0.000 0.948 43 K CB 0.203 32.682 32.500 -0.035 0.000 0.762 43 K HN -0.455 8.023 8.250 -0.045 -0.255 0.472 44 L N 1.022 122.189 121.223 -0.093 0.000 2.384 44 L HA -0.071 nan 4.340 nan 0.000 0.258 44 L C -0.346 176.441 176.870 -0.138 0.000 1.266 44 L CA -0.813 53.961 54.840 -0.109 0.000 1.162 44 L CB -1.945 40.013 42.059 -0.168 0.000 1.375 44 L HN -0.869 7.239 8.230 -0.098 0.063 0.420 45 G N 0.923 109.639 108.800 -0.141 0.000 2.553 45 G HA2 0.083 nan 3.960 nan 0.000 0.278 45 G HA3 0.083 nan 3.960 nan 0.000 0.278 45 G C -1.661 173.112 174.900 -0.212 0.000 1.349 45 G CA -0.799 44.210 45.100 -0.152 0.000 1.037 45 G HN -0.453 7.711 8.290 -0.139 0.042 0.508 46 R N -3.670 116.680 120.500 -0.250 0.000 2.707 46 R HA 0.125 nan 4.340 nan 0.000 0.270 46 R C -0.160 175.721 176.300 -0.699 0.000 1.083 46 R CA 0.005 55.920 56.100 -0.308 0.000 1.182 46 R CB 0.484 30.614 30.300 -0.283 0.000 1.084 46 R HN -0.196 7.951 8.270 -0.205 0.000 0.528 47 F N -1.533 118.051 119.950 -0.610 0.000 2.380 47 F HA 0.380 nan 4.527 nan 0.000 0.321 47 F C -0.189 174.862 175.800 -1.248 0.000 1.103 47 F CA -0.008 57.481 58.000 -0.852 0.000 1.067 47 F CB 1.977 40.487 39.000 -0.816 0.000 1.265 47 F HN 0.011 8.280 8.300 -0.051 0.000 0.517 48 F N 0.001 119.711 119.950 -0.399 0.000 2.518 48 F HA 0.340 nan 4.527 nan 0.000 0.323 48 F C -1.608 173.906 175.800 -0.476 0.000 1.129 48 F CA -1.098 56.702 58.000 -0.334 0.000 0.920 48 F CB 2.004 40.928 39.000 -0.128 0.000 1.160 48 F HN 0.680 8.665 8.300 -0.376 0.089 0.440 49 F N 1.427 121.441 119.950 0.107 0.000 2.544 49 F HA 0.404 nan 4.527 nan 0.000 0.378 49 F C 2.006 177.899 175.800 0.155 0.000 1.112 49 F CA -0.914 57.064 58.000 -0.037 0.000 1.115 49 F CB 0.938 39.701 39.000 -0.396 0.000 1.436 49 F HN 0.328 8.756 8.300 0.213 0.000 0.496 50 G N -0.567 108.415 108.800 0.304 0.000 2.408 50 G HA2 -0.466 nan 3.960 nan 0.000 0.275 50 G HA3 -0.466 nan 3.960 nan 0.000 0.275 50 G C 0.633 175.683 174.900 0.251 0.000 1.069 50 G CA 1.779 47.023 45.100 0.241 0.000 0.678 50 G HN 0.450 8.892 8.290 0.255 0.000 0.590 51 Y N 0.425 120.815 120.300 0.150 0.000 2.483 51 Y HA -0.309 nan 4.550 nan 0.000 0.291 51 Y C -0.403 175.518 175.900 0.035 0.000 1.143 51 Y CA 1.499 59.640 58.100 0.068 0.000 1.289 51 Y CB -0.348 38.090 38.460 -0.035 0.000 0.983 51 Y HN 0.278 8.955 8.280 0.661 0.000 0.556 52 D N -5.233 115.283 120.400 0.194 0.000 2.379 52 D HA 0.000 nan 4.640 nan 0.000 0.208 52 D C -0.303 176.049 176.300 0.088 0.000 1.065 52 D CA -0.314 53.755 54.000 0.114 0.000 0.848 52 D CB -1.042 39.818 40.800 0.101 0.000 0.949 52 D HN 0.262 8.707 8.370 0.227 0.060 0.509 53 K N 1.009 121.466 120.400 0.095 0.000 2.276 53 K HA 0.049 nan 4.320 nan 0.000 0.285 53 K C -0.233 176.392 176.600 0.043 0.000 1.062 53 K CA -0.711 55.608 56.287 0.053 0.000 0.918 53 K CB 0.259 32.778 32.500 0.032 0.000 1.055 53 K HN -0.834 7.489 8.250 0.122 0.000 0.477 54 K N 3.209 123.619 120.400 0.017 0.000 2.518 54 K HA -0.237 nan 4.320 nan 0.000 0.276 54 K C -0.418 176.127 176.600 -0.093 0.000 0.974 54 K CA 0.694 56.981 56.287 0.001 0.000 0.986 54 K CB -0.059 32.433 32.500 -0.014 0.000 0.901 54 K HN 0.276 8.534 8.250 0.014 0.000 0.497 55 Q N -1.030 118.667 119.800 -0.172 0.000 2.736 55 Q HA 0.062 nan 4.340 nan 0.000 0.273 55 Q C -1.823 173.810 176.000 -0.611 0.000 0.948 55 Q CA -0.131 55.403 55.803 -0.449 0.000 0.854 55 Q CB 3.644 31.939 28.738 -0.738 0.000 1.569 55 Q HN -0.149 8.105 8.270 -0.066 -0.024 0.405 56 T N -0.910 113.316 114.554 -0.546 0.000 2.889 56 T HA 0.402 nan 4.350 nan 0.000 0.291 56 T C -0.887 173.477 174.700 -0.560 0.000 0.995 56 T CA -1.160 60.712 62.100 -0.380 0.000 1.092 56 T CB 0.305 69.056 68.868 -0.196 0.000 0.954 56 T HN 0.029 7.990 8.240 -0.464 0.000 0.506 57 W N 3.139 124.408 121.300 -0.051 0.000 2.781 57 W HA 0.211 nan 4.660 nan 0.000 0.345 57 W C -0.447 176.051 176.519 -0.035 0.000 1.085 57 W CA -1.690 55.625 57.345 -0.050 0.000 1.198 57 W CB 2.874 32.294 29.460 -0.067 0.000 1.423 57 W HN -0.327 7.922 8.180 0.114 0.000 0.532 58 T N 3.487 118.177 114.554 0.227 0.000 2.743 58 T HA 0.413 nan 4.350 nan 0.000 0.293 58 T C -2.176 172.603 174.700 0.132 0.000 0.945 58 T CA 0.932 63.110 62.100 0.130 0.000 1.030 58 T CB -0.203 68.720 68.868 0.092 0.000 0.912 58 T HN 0.746 9.151 8.240 0.274 0.000 0.483 59 V N 6.735 126.707 119.914 0.096 0.000 2.628 59 V HA 0.954 nan 4.120 nan 0.000 0.306 59 V C -3.023 173.111 176.094 0.067 0.000 1.045 59 V CA -2.814 59.532 62.300 0.077 0.000 0.905 59 V CB 3.288 35.145 31.823 0.057 0.000 0.997 59 V HN 0.047 8.286 8.190 0.082 0.000 0.436 60 Q N 5.159 125.004 119.800 0.076 0.000 2.501 60 Q HA 0.586 nan 4.340 nan 0.000 0.288 60 Q C -2.625 173.429 176.000 0.090 0.000 1.051 60 Q CA -1.969 53.877 55.803 0.073 0.000 0.788 60 Q CB 4.050 32.830 28.738 0.069 0.000 1.469 60 Q HN 1.083 9.293 8.270 0.086 0.112 0.416 61 N N 0.813 119.561 118.700 0.080 0.000 2.527 61 N HA 0.293 nan 4.740 nan 0.000 0.236 61 N C -0.445 175.109 175.510 0.073 0.000 0.999 61 N CA -1.769 51.336 53.050 0.091 0.000 0.935 61 N CB 1.031 39.566 38.487 0.079 0.000 1.132 61 N HN -0.066 8.353 8.380 0.064 0.000 0.511 62 N N 6.451 125.206 118.700 0.092 0.000 2.370 62 N HA 0.030 nan 4.740 nan 0.000 0.198 62 N C 1.198 176.702 175.510 -0.010 0.000 1.156 62 N CA -0.793 52.305 53.050 0.080 0.000 0.839 62 N CB -0.630 37.944 38.487 0.145 0.000 0.989 62 N HN -0.095 8.358 8.380 0.122 0.000 0.468 63 G N -0.185 108.588 108.800 -0.046 0.000 2.205 63 G HA2 -0.377 nan 3.960 nan 0.000 0.261 63 G HA3 -0.377 nan 3.960 nan 0.000 0.261 63 G C -0.771 173.961 174.900 -0.280 0.000 0.980 63 G CA 1.158 46.148 45.100 -0.183 0.000 0.632 63 G HN 0.287 8.848 8.290 0.021 -0.259 0.533 64 H N -1.453 117.691 119.070 0.123 0.000 3.205 64 H HA 0.363 nan 4.556 nan 0.000 0.252 64 H C -1.469 173.970 175.328 0.185 0.000 1.015 64 H CA 0.254 56.442 56.048 0.233 0.000 1.192 64 H CB 2.796 32.692 29.762 0.224 0.000 1.474 64 H HN 0.173 8.718 8.280 0.084 -0.214 0.484 65 S N -3.342 112.490 115.700 0.220 0.000 2.656 65 S HA 0.026 nan 4.470 nan 0.000 0.265 65 S C -3.200 171.573 174.600 0.288 0.000 1.110 65 S CA -0.445 57.881 58.200 0.210 0.000 0.821 65 S CB 2.104 65.360 63.200 0.094 0.000 1.099 65 S HN -0.508 8.102 8.310 0.202 -0.179 0.471 66 V N 1.542 121.708 119.914 0.420 0.000 2.383 66 V HA 0.667 nan 4.120 nan 0.000 0.275 66 V C -2.128 174.121 176.094 0.258 0.000 1.036 66 V CA -1.174 61.306 62.300 0.299 0.000 0.889 66 V CB 1.140 33.140 31.823 0.294 0.000 0.985 66 V HN 0.502 9.054 8.190 0.603 0.000 0.459 67 M N 9.593 129.305 119.600 0.188 0.000 2.327 67 M HA 0.764 nan 4.480 nan 0.000 0.298 67 M C -2.549 173.815 176.300 0.107 0.000 1.065 67 M CA -0.979 54.428 55.300 0.177 0.000 0.916 67 M CB 4.246 36.953 32.600 0.178 0.000 1.630 67 M HN 0.965 9.350 8.290 0.158 0.000 0.442 68 M N 2.854 122.487 119.600 0.056 0.000 2.294 68 M HA 0.783 nan 4.480 nan 0.000 0.335 68 M C -1.670 174.637 176.300 0.012 0.000 1.079 68 M CA -1.233 54.077 55.300 0.016 0.000 0.982 68 M CB 2.638 35.187 32.600 -0.084 0.000 1.651 68 M HN 0.780 9.099 8.290 0.048 0.000 0.437 69 L N 1.370 122.641 121.223 0.079 0.000 2.367 69 L HA 0.106 nan 4.340 nan 0.000 0.275 69 L C 0.200 177.157 176.870 0.146 0.000 1.129 69 L CA 0.245 55.141 54.840 0.093 0.000 0.839 69 L CB -0.228 41.895 42.059 0.108 0.000 1.133 69 L HN 0.539 8.835 8.230 0.109 0.000 0.453 70 L N 0.826 122.094 121.223 0.076 0.000 2.554 70 L HA 0.022 nan 4.340 nan 0.000 0.225 70 L C 0.572 177.560 176.870 0.197 0.000 1.104 70 L CA 0.036 54.952 54.840 0.128 0.000 0.866 70 L CB 0.398 42.391 42.059 -0.110 0.000 1.047 70 L HN 0.838 8.991 8.230 0.030 0.095 0.468 71 E N -3.399 116.873 120.200 0.120 0.000 2.294 71 E HA -0.494 nan 4.350 nan 0.000 0.228 71 E C -0.976 175.671 176.600 0.079 0.000 1.253 71 E CA 0.878 57.333 56.400 0.090 0.000 0.716 71 E CB -2.331 27.420 29.700 0.085 0.000 1.184 71 E HN -0.426 7.991 8.360 0.095 0.000 0.374 77 A N -2.593 120.317 122.820 0.149 0.000 2.583 77 A HA 0.444 nan 4.320 nan 0.000 0.292 77 A C -1.876 175.888 177.584 0.300 0.000 1.045 77 A CA 0.148 52.306 52.037 0.202 0.000 0.672 77 A CB 2.435 21.468 19.000 0.056 0.000 1.283 77 A HN -0.401 7.733 8.150 0.140 0.100 0.419 78 S N -2.305 113.658 115.700 0.438 0.000 2.625 78 S HA 1.026 nan 4.470 nan 0.000 0.271 78 S C -1.955 172.909 174.600 0.439 0.000 1.161 78 S CA -0.828 57.641 58.200 0.448 0.000 0.820 78 S CB 3.371 66.744 63.200 0.289 0.000 1.137 78 S HN 0.725 9.326 8.310 0.485 0.000 0.470 79 I N -6.232 114.515 120.570 0.294 0.000 3.074 79 I HA 1.003 nan 4.170 nan 0.000 0.310 79 I C -2.027 174.167 176.117 0.128 0.000 1.153 79 I CA -1.956 59.402 61.300 0.096 0.000 0.993 79 I CB 3.778 41.714 38.000 -0.107 0.000 1.237 79 I HN 0.365 8.763 8.210 0.313 0.000 0.443 80 S N -0.832 114.925 115.700 0.095 0.000 2.643 80 S HA 0.480 nan 4.470 nan 0.000 0.270 80 S C -0.460 174.159 174.600 0.032 0.000 1.166 80 S CA -1.255 57.021 58.200 0.127 0.000 0.815 80 S CB 2.744 66.042 63.200 0.162 0.000 1.139 80 S HN 0.412 8.728 8.310 0.009 0.000 0.472 81 G N 0.220 109.010 108.800 -0.015 0.000 2.542 81 G HA2 -0.450 nan 3.960 nan 0.000 0.235 81 G HA3 -0.450 nan 3.960 nan 0.000 0.235 81 G C 0.207 174.707 174.900 -0.667 0.000 1.286 81 G CA -0.330 44.640 45.100 -0.217 0.000 0.904 81 G HN 0.509 8.822 8.290 0.039 0.000 0.577 82 G N 0.414 108.576 108.800 -1.063 0.000 2.321 82 G HA2 -0.495 nan 3.960 nan 0.000 0.287 82 G HA3 -0.495 nan 3.960 nan 0.000 0.287 82 G C 0.428 174.933 174.900 -0.658 0.000 1.018 82 G CA 0.924 45.114 45.100 -1.517 0.000 0.855 82 G HN 0.188 7.872 8.290 -0.848 0.098 0.507 83 G N -3.516 105.078 108.800 -0.344 0.000 2.184 83 G HA2 -0.457 nan 3.960 nan 0.000 0.264 83 G HA3 -0.457 nan 3.960 nan 0.000 0.264 83 G C 0.144 174.975 174.900 -0.115 0.000 0.975 83 G CA 0.292 45.295 45.100 -0.162 0.000 0.642 83 G HN 0.098 8.165 8.290 -0.329 0.026 0.536 84 L N 2.560 123.691 121.223 -0.153 0.000 2.455 84 L HA 0.139 nan 4.340 nan 0.000 0.272 84 L C -0.198 176.706 176.870 0.057 0.000 1.174 84 L CA -2.710 52.115 54.840 -0.026 0.000 0.869 84 L CB -0.179 41.874 42.059 -0.011 0.000 1.130 84 L HN -0.285 7.573 8.230 -0.286 0.201 0.474 85 P HA -0.079 nan 4.420 nan 0.000 0.230 85 P C -1.442 175.904 177.300 0.078 0.000 1.158 85 P CA 0.798 63.945 63.100 0.078 0.000 0.769 85 P CB 0.289 32.034 31.700 0.076 0.000 0.807 86 A N -2.079 120.825 122.820 0.141 0.000 2.566 86 A HA 0.328 nan 4.320 nan 0.000 0.290 86 A C -3.210 174.454 177.584 0.133 0.000 1.071 86 A CA -1.187 50.887 52.037 0.061 0.000 0.658 86 A CB 0.820 19.786 19.000 -0.058 0.000 1.285 86 A HN -0.459 7.797 8.150 0.274 0.058 0.427 87 P HA 0.181 nan 4.420 nan 0.000 0.272 87 P C -1.912 175.437 177.300 0.082 0.000 1.223 87 P CA 0.100 63.282 63.100 0.137 0.000 0.784 87 P CB 0.315 32.060 31.700 0.076 0.000 0.923 88 Y N 0.474 120.819 120.300 0.076 0.000 2.406 88 Y HA 0.203 nan 4.550 nan 0.000 0.340 88 Y C -1.480 174.549 175.900 0.215 0.000 0.975 88 Y CA -1.123 57.044 58.100 0.112 0.000 1.056 88 Y CB 3.994 42.497 38.460 0.072 0.000 1.210 88 Y HN 0.177 8.682 8.280 0.375 0.000 0.448 89 Q N 0.844 120.837 119.800 0.321 0.000 2.256 89 Q HA 0.606 nan 4.340 nan 0.000 0.257 89 Q C -0.773 175.373 176.000 0.242 0.000 0.936 89 Q CA -2.607 53.368 55.803 0.286 0.000 0.903 89 Q CB 1.903 30.737 28.738 0.160 0.000 1.263 89 Q HN 0.357 8.762 8.270 0.226 0.000 0.440 90 A N 4.962 127.874 122.820 0.154 0.000 2.524 90 A HA -0.171 nan 4.320 nan 0.000 0.250 90 A C -0.630 176.888 177.584 -0.110 0.000 1.078 90 A CA 0.954 52.854 52.037 -0.228 0.000 0.761 90 A CB 0.144 18.990 19.000 -0.256 0.000 1.012 90 A HN 0.803 8.995 8.150 0.248 0.107 0.500 91 K N 2.838 123.157 120.400 -0.136 0.000 2.216 91 K HA 0.237 nan 4.320 nan 0.000 0.207 91 K C 0.089 176.667 176.600 -0.037 0.000 1.041 91 K CA 0.787 57.052 56.287 -0.036 0.000 0.966 91 K CB 2.003 34.506 32.500 0.005 0.000 0.955 91 K HN 0.732 8.840 8.250 -0.237 0.000 0.468 92 Q N -5.145 114.618 119.800 -0.062 0.000 2.648 92 Q HA 0.724 nan 4.340 nan 0.000 0.300 92 Q C -2.604 173.363 176.000 -0.054 0.000 0.954 92 Q CA -1.101 54.688 55.803 -0.023 0.000 0.757 92 Q CB 4.336 33.123 28.738 0.081 0.000 1.482 92 Q HN -0.652 7.560 8.270 -0.097 0.000 0.437 93 L N -1.202 120.006 121.223 -0.025 0.000 2.434 93 L HA 0.789 nan 4.340 nan 0.000 0.260 93 L C -2.782 174.125 176.870 0.062 0.000 0.983 93 L CA -0.546 54.254 54.840 -0.068 0.000 0.820 93 L CB 3.440 45.391 42.059 -0.180 0.000 1.361 93 L HN 0.195 8.430 8.230 0.009 0.000 0.410 94 H N -1.345 117.772 119.070 0.079 0.000 2.932 94 H HA 0.752 nan 4.556 nan 0.000 0.307 94 H C -2.969 172.392 175.328 0.056 0.000 1.391 94 H CA -1.089 55.009 56.048 0.084 0.000 1.130 94 H CB 2.962 32.783 29.762 0.100 0.000 1.836 94 H HN 0.292 8.403 8.280 -0.281 0.000 0.522 95 L N -2.790 118.583 121.223 0.250 0.000 2.283 95 L HA 0.652 nan 4.340 nan 0.000 0.259 95 L C -1.509 175.393 176.870 0.054 0.000 1.027 95 L CA -1.136 53.792 54.840 0.147 0.000 0.828 95 L CB 3.703 45.843 42.059 0.136 0.000 1.380 95 L HN -0.185 8.268 8.230 0.370 0.000 0.425 96 H N -2.083 117.136 119.070 0.247 0.000 2.679 96 H HA 0.657 nan 4.556 nan 0.000 0.360 96 H C -1.588 173.816 175.328 0.127 0.000 1.105 96 H CA -0.709 55.354 56.048 0.025 0.000 1.196 96 H CB 3.011 32.775 29.762 0.003 0.000 1.636 96 H HN 0.301 8.714 8.280 0.221 0.000 0.531 97 W N 0.772 122.074 121.300 0.004 0.000 2.874 97 W HA 0.627 nan 4.660 nan 0.000 0.403 97 W C -2.775 173.719 176.519 -0.042 0.000 1.144 97 W CA -1.005 56.306 57.345 -0.058 0.000 1.175 97 W CB 2.308 31.667 29.460 -0.168 0.000 1.483 97 W HN 0.866 8.999 8.180 -0.683 -0.363 0.591 98 S N -0.961 114.874 115.700 0.226 0.000 2.636 98 S HA 0.087 nan 4.470 nan 0.000 0.268 98 S C -0.902 173.784 174.600 0.144 0.000 1.159 98 S CA -1.980 56.279 58.200 0.098 0.000 0.815 98 S CB 1.682 64.862 63.200 -0.033 0.000 1.130 98 S HN -0.314 8.199 8.310 0.338 0.000 0.471 99 D N -1.278 119.158 120.400 0.059 0.000 2.348 99 D HA 0.043 nan 4.640 nan 0.000 0.211 99 D C -0.050 176.207 176.300 -0.070 0.000 0.998 99 D CA 0.456 54.469 54.000 0.021 0.000 0.873 99 D CB -0.052 40.762 40.800 0.023 0.000 0.925 99 D HN 0.194 8.579 8.370 0.025 0.000 0.524 100 L N 0.110 121.234 121.223 -0.165 0.000 2.282 100 L HA 0.549 nan 4.340 nan 0.000 0.288 100 L C -0.408 176.238 176.870 -0.374 0.000 1.033 100 L CA -3.056 51.565 54.840 -0.365 0.000 0.807 100 L CB 1.121 42.798 42.059 -0.637 0.000 1.209 100 L HN -0.941 7.154 8.230 -0.143 0.050 0.423 101 P HA -0.225 nan 4.420 nan 0.000 0.220 101 P C -1.195 176.064 177.300 -0.068 0.000 1.144 101 P CA 2.143 65.175 63.100 -0.114 0.000 0.800 101 P CB 0.007 31.690 31.700 -0.029 0.000 0.772 102 Y N -8.062 112.228 120.300 -0.017 0.000 2.524 102 Y HA 0.276 nan 4.550 nan 0.000 0.266 102 Y C -0.699 175.186 175.900 -0.024 0.000 1.180 102 Y CA -2.978 55.101 58.100 -0.034 0.000 1.244 102 Y CB -0.640 37.785 38.460 -0.058 0.000 1.125 102 Y HN -0.481 7.236 8.280 -0.854 0.051 0.524 103 K N -2.623 117.711 120.400 -0.110 0.000 3.099 103 K HA 0.252 nan 4.320 nan 0.000 0.197 103 K C 0.017 176.600 176.600 -0.028 0.000 1.114 103 K CA -0.649 55.591 56.287 -0.078 0.000 1.024 103 K CB 0.029 32.449 32.500 -0.133 0.000 0.711 103 K HN -0.559 7.506 8.250 -0.219 0.054 0.432 104 G N -0.200 108.637 108.800 0.061 0.000 2.921 104 G HA2 0.203 nan 3.960 nan 0.000 0.213 104 G HA3 0.203 nan 3.960 nan 0.000 0.213 104 G C -1.176 173.813 174.900 0.148 0.000 1.143 104 G CA -0.208 44.944 45.100 0.088 0.000 0.764 104 G HN 0.180 8.529 8.290 0.100 0.000 0.542 105 S N -1.430 114.409 115.700 0.233 0.000 2.608 105 S HA 0.252 nan 4.470 nan 0.000 0.291 105 S C 0.590 175.318 174.600 0.213 0.000 1.146 105 S CA -1.645 56.695 58.200 0.234 0.000 1.043 105 S CB 2.484 65.855 63.200 0.286 0.000 1.037 105 S HN -0.834 7.649 8.310 0.289 0.000 0.520 106 E N 3.256 123.526 120.200 0.116 0.000 2.033 106 E HA -0.118 nan 4.350 nan 0.000 0.189 106 E C 0.812 177.354 176.600 -0.097 0.000 0.979 106 E CA 2.142 58.536 56.400 -0.010 0.000 0.802 106 E CB 0.633 30.267 29.700 -0.110 0.000 0.763 106 E HN 0.170 8.760 8.360 0.140 -0.145 0.449 107 H N -1.167 117.882 119.070 -0.036 0.000 2.546 107 H HA 0.197 nan 4.556 nan 0.000 0.365 107 H C -1.388 173.818 175.328 -0.203 0.000 1.220 107 H CA 1.078 57.047 56.048 -0.131 0.000 1.386 107 H CB 1.413 31.112 29.762 -0.105 0.000 1.510 107 H HN -0.202 8.559 8.280 0.187 -0.369 0.591 108 S N -2.483 113.130 115.700 -0.144 0.000 2.569 108 S HA 0.736 nan 4.470 nan 0.000 0.280 108 S C -1.776 172.754 174.600 -0.116 0.000 1.111 108 S CA -0.994 57.053 58.200 -0.255 0.000 0.887 108 S CB 2.771 65.590 63.200 -0.636 0.000 1.095 108 S HN 0.004 8.254 8.310 -0.100 0.000 0.476 109 L N 0.862 122.079 121.223 -0.011 0.000 2.316 109 L HA 0.400 nan 4.340 nan 0.000 0.280 109 L C -0.350 176.491 176.870 -0.048 0.000 1.006 109 L CA -0.323 54.484 54.840 -0.054 0.000 0.836 109 L CB 0.968 43.057 42.059 0.050 0.000 1.221 109 L HN 0.257 8.542 8.230 0.091 0.000 0.418 110 D N 6.493 126.834 120.400 -0.098 0.000 2.708 110 D HA -0.397 nan 4.640 nan 0.000 0.236 110 D C 0.598 176.867 176.300 -0.053 0.000 1.146 110 D CA 1.394 55.352 54.000 -0.070 0.000 0.662 110 D CB -2.241 38.532 40.800 -0.046 0.000 1.059 110 D HN 1.016 9.190 8.370 -0.148 0.106 0.428 111 G N -4.353 104.410 108.800 -0.062 0.000 2.205 111 G HA2 -0.550 nan 3.960 nan 0.000 0.261 111 G HA3 -0.550 nan 3.960 nan 0.000 0.261 111 G C -0.652 174.252 174.900 0.008 0.000 0.980 111 G CA 0.210 45.295 45.100 -0.025 0.000 0.632 111 G HN 0.279 8.811 8.290 -0.090 -0.296 0.533 112 E N 1.074 121.250 120.200 -0.041 0.000 2.283 112 E HA 0.091 nan 4.350 nan 0.000 0.278 112 E C -0.779 175.761 176.600 -0.099 0.000 1.027 112 E CA -0.589 55.764 56.400 -0.080 0.000 0.843 112 E CB 1.113 30.691 29.700 -0.202 0.000 1.062 112 E HN -0.366 7.781 8.360 -0.044 0.187 0.401 113 H N 1.865 120.874 119.070 -0.101 0.000 2.573 113 H HA 0.511 nan 4.556 nan 0.000 0.351 113 H C -0.785 174.487 175.328 -0.094 0.000 1.163 113 H CA -0.883 55.200 56.048 0.058 0.000 1.205 113 H CB 2.740 32.547 29.762 0.075 0.000 1.605 113 H HN 0.219 8.564 8.280 0.108 0.000 0.525 114 F N -1.589 118.458 119.950 0.163 0.000 2.611 114 F HA 0.430 nan 4.527 nan 0.000 0.374 114 F C 0.074 175.925 175.800 0.084 0.000 1.110 114 F CA -1.682 56.384 58.000 0.110 0.000 1.090 114 F CB 1.894 40.945 39.000 0.085 0.000 1.388 114 F HN 0.484 9.156 8.300 0.620 0.000 0.501 115 A N -0.670 122.301 122.820 0.251 0.000 1.908 115 A HA -0.151 nan 4.320 nan 0.000 0.218 115 A C -1.016 176.641 177.584 0.122 0.000 1.181 115 A CA 3.133 55.243 52.037 0.121 0.000 0.627 115 A CB 0.390 19.429 19.000 0.065 0.000 0.818 115 A HN 0.206 8.547 8.150 0.318 0.000 0.445 116 M N -8.077 111.602 119.600 0.131 0.000 2.813 116 M HA 0.380 nan 4.480 nan 0.000 0.270 116 M C -2.510 173.863 176.300 0.121 0.000 1.267 116 M CA -0.507 54.863 55.300 0.116 0.000 0.822 116 M CB 5.434 38.029 32.600 -0.009 0.000 1.671 116 M HN -0.780 7.606 8.290 0.160 0.000 0.468 117 E N -1.232 119.042 120.200 0.123 0.000 2.308 117 E HA 0.696 nan 4.350 nan 0.000 0.275 117 E C -2.657 173.956 176.600 0.022 0.000 0.890 117 E CA -1.095 55.364 56.400 0.100 0.000 0.754 117 E CB 4.544 34.321 29.700 0.127 0.000 1.207 117 E HN 0.460 8.911 8.360 0.151 0.000 0.426 118 M N 5.187 124.834 119.600 0.079 0.000 2.311 118 M HA 0.530 nan 4.480 nan 0.000 0.325 118 M C -1.980 174.423 176.300 0.171 0.000 1.061 118 M CA -0.867 54.479 55.300 0.077 0.000 0.957 118 M CB 3.634 36.343 32.600 0.182 0.000 1.646 118 M HN 0.622 9.024 8.290 0.187 0.000 0.434 119 H N 6.090 125.202 119.070 0.069 0.000 2.539 119 H HA 0.496 nan 4.556 nan 0.000 0.332 119 H C -0.988 174.272 175.328 -0.114 0.000 1.031 119 H CA -1.849 54.197 56.048 -0.004 0.000 1.206 119 H CB 2.502 32.199 29.762 -0.107 0.000 1.446 119 H HN 0.793 8.995 8.280 -0.131 0.000 0.496 120 I N 5.237 125.909 120.570 0.170 0.000 2.337 120 I HA 0.200 nan 4.170 nan 0.000 0.285 120 I C -1.158 175.001 176.117 0.070 0.000 1.041 120 I CA -0.727 60.627 61.300 0.090 0.000 1.199 120 I CB 0.211 38.360 38.000 0.250 0.000 1.370 120 I HN 0.430 8.800 8.210 0.266 0.000 0.470 121 V N 8.578 128.459 119.914 -0.054 0.000 2.530 121 V HA 0.210 nan 4.120 nan 0.000 0.282 121 V C -1.142 174.881 176.094 -0.119 0.000 1.048 121 V CA -0.167 62.118 62.300 -0.026 0.000 0.997 121 V CB -0.212 31.615 31.823 0.006 0.000 0.987 121 V HN 0.772 8.918 8.190 -0.073 0.000 0.477 122 H N 6.446 125.531 119.070 0.024 0.000 2.894 122 H HA 0.878 nan 4.556 nan 0.000 0.368 122 H C -1.705 173.743 175.328 0.199 0.000 1.181 122 H CA -1.667 54.455 56.048 0.124 0.000 1.146 122 H CB 4.015 33.879 29.762 0.171 0.000 1.839 122 H HN 0.474 8.897 8.280 0.238 0.000 0.557 139 D N -0.291 120.143 120.400 0.056 0.000 2.615 139 D HA 0.128 nan 4.640 nan 0.000 0.236 139 D C 0.644 177.035 176.300 0.153 0.000 1.233 139 D CA -0.805 53.241 54.000 0.077 0.000 0.829 139 D CB 0.390 41.247 40.800 0.095 0.000 1.024 139 D HN -0.102 8.303 8.370 0.058 0.000 0.490 140 E N 0.189 120.449 120.200 0.100 0.000 2.038 140 E HA -0.178 nan 4.350 nan 0.000 0.195 140 E C 0.540 177.253 176.600 0.189 0.000 1.000 140 E CA 2.402 58.864 56.400 0.104 0.000 0.803 140 E CB 0.265 29.995 29.700 0.050 0.000 0.750 140 E HN 0.060 8.367 8.360 0.063 0.091 0.448 141 I N -2.128 118.511 120.570 0.114 0.000 2.460 141 I HA 0.053 nan 4.170 nan 0.000 0.298 141 I C -2.331 173.751 176.117 -0.058 0.000 0.989 141 I CA -0.814 60.537 61.300 0.085 0.000 1.173 141 I CB 2.458 40.444 38.000 -0.023 0.000 1.338 141 I HN -0.124 8.114 8.210 0.047 0.000 0.456 142 A N 6.444 129.194 122.820 -0.116 0.000 2.311 142 A HA 0.749 nan 4.320 nan 0.000 0.306 142 A C -2.525 174.889 177.584 -0.285 0.000 1.189 142 A CA -1.705 50.084 52.037 -0.412 0.000 0.791 142 A CB 1.849 20.288 19.000 -0.934 0.000 1.172 142 A HN 0.761 8.841 8.150 0.082 0.119 0.481 143 V N 4.011 123.655 119.914 -0.449 0.000 2.581 143 V HA 0.748 nan 4.120 nan 0.000 0.303 143 V C -2.327 173.618 176.094 -0.247 0.000 1.041 143 V CA -2.639 59.452 62.300 -0.350 0.000 0.907 143 V CB 3.297 34.705 31.823 -0.692 0.000 0.994 143 V HN -0.261 7.560 8.190 -0.616 0.000 0.442 144 L N 6.164 127.377 121.223 -0.017 0.000 2.296 144 L HA 0.738 nan 4.340 nan 0.000 0.286 144 L C -1.582 175.386 176.870 0.163 0.000 1.023 144 L CA -1.222 53.635 54.840 0.029 0.000 0.812 144 L CB 1.529 43.684 42.059 0.161 0.000 1.223 144 L HN -0.050 8.244 8.230 0.107 0.000 0.421 145 A N 3.530 126.400 122.820 0.082 0.000 2.330 145 A HA 0.813 nan 4.320 nan 0.000 0.327 145 A C -2.191 175.350 177.584 -0.073 0.000 1.155 145 A CA -1.719 50.467 52.037 0.249 0.000 0.803 145 A CB 2.854 22.103 19.000 0.416 0.000 1.208 145 A HN 0.911 9.035 8.150 -0.043 0.000 0.477 146 F N 1.529 121.613 119.950 0.223 0.000 2.540 146 F HA 0.395 nan 4.527 nan 0.000 0.317 146 F C -1.278 174.543 175.800 0.035 0.000 1.104 146 F CA -1.533 56.541 58.000 0.124 0.000 0.913 146 F CB 3.622 42.657 39.000 0.059 0.000 1.170 146 F HN 0.149 8.722 8.300 0.455 0.000 0.450 147 L N 1.960 123.236 121.223 0.087 0.000 2.325 147 L HA 0.688 nan 4.340 nan 0.000 0.279 147 L C -1.172 175.666 176.870 -0.054 0.000 1.054 147 L CA -0.452 54.319 54.840 -0.115 0.000 0.804 147 L CB 1.120 42.803 42.059 -0.628 0.000 1.200 147 L HN 0.245 8.525 8.230 0.084 0.000 0.436 148 V N 0.942 120.860 119.914 0.006 0.000 2.680 148 V HA 0.689 nan 4.120 nan 0.000 0.309 148 V C -1.792 174.372 176.094 0.115 0.000 1.052 148 V CA -1.696 60.611 62.300 0.012 0.000 0.908 148 V CB 1.617 33.398 31.823 -0.071 0.000 1.001 148 V HN 0.616 8.838 8.190 0.054 0.000 0.431 149 E N 2.380 122.636 120.200 0.093 0.000 2.408 149 E HA 0.394 nan 4.350 nan 0.000 0.275 149 E C -1.986 174.637 176.600 0.039 0.000 0.935 149 E CA -2.343 54.139 56.400 0.136 0.000 0.775 149 E CB 4.086 33.941 29.700 0.258 0.000 1.277 149 E HN 0.326 8.704 8.360 0.031 0.000 0.455 150 A N 0.584 123.416 122.820 0.020 0.000 2.327 150 A HA 0.231 nan 4.320 nan 0.000 0.255 150 A C 0.540 178.119 177.584 -0.008 0.000 1.099 150 A CA 0.699 52.720 52.037 -0.026 0.000 0.801 150 A CB 0.391 19.357 19.000 -0.056 0.000 1.062 150 A HN 0.277 8.450 8.150 0.038 0.000 0.496 151 T N -2.570 112.040 114.554 0.093 0.000 3.045 151 T HA 0.029 nan 4.350 nan 0.000 0.239 151 T C 0.964 175.801 174.700 0.228 0.000 1.008 151 T CA 0.338 62.530 62.100 0.152 0.000 1.143 151 T CB 0.141 69.061 68.868 0.088 0.000 0.894 151 T HN 0.429 8.711 8.240 0.070 0.000 0.451 152 Q N 1.566 121.440 119.800 0.123 0.000 2.392 152 Q HA 0.075 nan 4.340 nan 0.000 0.262 152 Q C -0.747 175.286 176.000 0.054 0.000 1.003 152 Q CA -0.373 55.466 55.803 0.060 0.000 0.888 152 Q CB 0.821 29.581 28.738 0.036 0.000 1.260 152 Q HN -0.084 8.242 8.270 0.093 0.000 0.435 153 V N 1.788 121.670 119.914 -0.053 0.000 2.488 153 V HA 0.031 nan 4.120 nan 0.000 0.277 153 V C -0.584 175.513 176.094 0.005 0.000 1.046 153 V CA -0.759 61.502 62.300 -0.065 0.000 0.986 153 V CB 0.487 32.217 31.823 -0.154 0.000 0.989 153 V HN 0.121 8.266 8.190 -0.076 0.000 0.475 154 N N 9.658 128.383 118.700 0.041 0.000 2.402 154 N HA 0.008 nan 4.740 nan 0.000 0.252 154 N C 0.815 176.376 175.510 0.086 0.000 1.118 154 N CA 0.067 53.155 53.050 0.062 0.000 0.945 154 N CB 0.417 38.940 38.487 0.061 0.000 1.147 154 N HN 0.402 9.202 8.380 0.055 -0.386 0.495 155 E N 6.748 126.981 120.200 0.056 0.000 2.153 155 E HA -0.226 nan 4.350 nan 0.000 0.194 155 E C 1.783 178.417 176.600 0.056 0.000 0.988 155 E CA 2.250 58.676 56.400 0.043 0.000 0.811 155 E CB -0.219 29.493 29.700 0.019 0.000 0.746 155 E HN 0.152 8.536 8.360 0.040 0.000 0.466 156 G N -0.801 108.043 108.800 0.074 0.000 2.448 156 G HA2 -0.175 nan 3.960 nan 0.000 0.219 156 G HA3 -0.175 nan 3.960 nan 0.000 0.219 156 G C 0.356 175.258 174.900 0.003 0.000 1.127 156 G CA 1.474 46.594 45.100 0.034 0.000 0.766 156 G HN -0.305 8.147 8.290 0.086 -0.110 0.552 157 F N -0.927 119.005 119.950 -0.031 0.000 2.698 157 F HA 0.167 nan 4.527 nan 0.000 0.295 157 F C 1.078 176.867 175.800 -0.018 0.000 1.124 157 F CA 1.293 59.281 58.000 -0.019 0.000 1.426 157 F CB 0.760 39.763 39.000 0.006 0.000 1.120 157 F HN -0.818 7.825 8.300 0.329 -0.145 0.583 158 Q N -0.618 119.257 119.800 0.126 0.000 2.082 158 Q HA -0.300 nan 4.340 nan 0.000 0.211 158 Q C -0.570 175.435 176.000 0.007 0.000 1.002 158 Q CA 5.236 61.070 55.803 0.052 0.000 0.868 158 Q CB -2.897 25.857 28.738 0.025 0.000 0.931 158 Q HN -0.542 7.653 8.270 0.128 0.152 0.414 159 P HA -0.212 nan 4.420 nan 0.000 0.215 159 P C 1.348 178.627 177.300 -0.035 0.000 1.153 159 P CA 2.958 66.045 63.100 -0.021 0.000 0.853 159 P CB -0.601 31.089 31.700 -0.016 0.000 0.788 160 L N -2.145 119.046 121.223 -0.054 0.000 2.017 160 L HA -0.267 nan 4.340 nan 0.000 0.208 160 L C 1.889 178.706 176.870 -0.090 0.000 1.073 160 L CA 3.074 57.878 54.840 -0.059 0.000 0.745 160 L CB -0.372 41.645 42.059 -0.071 0.000 0.894 160 L HN -0.633 7.554 8.230 -0.071 0.000 0.432 161 V N -1.484 118.383 119.914 -0.077 0.000 2.332 161 V HA -0.497 nan 4.120 nan 0.000 0.248 161 V C 3.066 179.047 176.094 -0.189 0.000 1.055 161 V CA 4.063 66.236 62.300 -0.211 0.000 1.038 161 V CB -1.034 30.726 31.823 -0.106 0.000 0.651 161 V HN -0.139 8.057 8.190 0.010 0.000 0.450 162 E N -0.814 119.324 120.200 -0.104 0.000 2.031 162 E HA -0.359 nan 4.350 nan 0.000 0.193 162 E C 2.165 178.715 176.600 -0.085 0.000 0.994 162 E CA 2.942 59.294 56.400 -0.081 0.000 0.800 162 E CB -0.573 29.098 29.700 -0.048 0.000 0.752 162 E HN 0.056 8.365 8.360 -0.072 0.008 0.447 163 A N -1.706 121.071 122.820 -0.073 0.000 2.042 163 A HA -0.244 nan 4.320 nan 0.000 0.222 163 A C 2.460 180.001 177.584 -0.073 0.000 1.167 163 A CA 2.704 54.708 52.037 -0.055 0.000 0.649 163 A CB -0.895 18.085 19.000 -0.033 0.000 0.809 163 A HN -0.249 7.862 8.150 -0.066 0.000 0.457 164 L N -2.772 118.369 121.223 -0.136 0.000 2.079 164 L HA -0.467 nan 4.340 nan 0.000 0.210 164 L C 2.268 179.084 176.870 -0.089 0.000 1.081 164 L CA 2.594 57.339 54.840 -0.158 0.000 0.752 164 L CB -0.695 41.169 42.059 -0.324 0.000 0.896 164 L HN -0.654 7.322 8.230 -0.174 0.149 0.433 165 S N 0.797 116.449 115.700 -0.080 0.000 2.402 165 S HA -0.339 nan 4.470 nan 0.000 0.233 165 S C 1.181 175.771 174.600 -0.016 0.000 1.030 165 S CA 2.800 60.975 58.200 -0.040 0.000 1.003 165 S CB -0.293 62.883 63.200 -0.040 0.000 0.813 165 S HN 0.029 8.268 8.310 -0.100 0.011 0.477 166 N N -1.203 117.486 118.700 -0.019 0.000 2.398 166 N HA 0.009 nan 4.740 nan 0.000 0.188 166 N C -0.566 174.947 175.510 0.006 0.000 1.122 166 N CA 0.888 53.935 53.050 -0.006 0.000 0.866 166 N CB 0.709 39.192 38.487 -0.007 0.000 0.970 166 N HN -0.570 7.657 8.380 -0.031 0.135 0.462 167 I N -7.085 113.492 120.570 0.011 0.000 2.864 167 I HA 0.552 nan 4.170 nan 0.000 0.328 167 I C -2.647 173.505 176.117 0.057 0.000 1.436 167 I CA -3.207 58.110 61.300 0.029 0.000 0.821 167 I CB 0.146 38.165 38.000 0.030 0.000 2.121 167 I HN -0.444 7.598 8.210 0.002 0.170 0.582 168 P HA -0.179 nan 4.420 nan 0.000 0.215 168 P C -0.512 176.895 177.300 0.178 0.000 1.157 168 P CA 1.716 64.923 63.100 0.178 0.000 0.868 168 P CB 0.235 32.034 31.700 0.164 0.000 0.788 169 K N -3.284 117.163 120.400 0.079 0.000 2.098 169 K HA 0.449 nan 4.320 nan 0.000 0.257 169 K C -2.133 174.497 176.600 0.049 0.000 0.999 169 K CA -2.105 54.214 56.287 0.053 0.000 0.924 169 K CB -0.494 32.007 32.500 0.001 0.000 1.028 169 K HN -0.793 7.485 8.250 0.047 0.000 0.466 170 P HA -0.163 nan 4.420 nan 0.000 0.270 170 P C -0.784 176.523 177.300 0.012 0.000 1.223 170 P CA 0.875 63.985 63.100 0.016 0.000 0.785 170 P CB 0.205 31.898 31.700 -0.011 0.000 0.923 171 E N -3.202 117.007 120.200 0.015 0.000 3.975 171 E HA -0.502 nan 4.350 nan 0.000 0.342 171 E C -0.149 176.464 176.600 0.023 0.000 0.677 171 E CA 1.739 58.150 56.400 0.018 0.000 1.238 171 E CB -0.992 28.713 29.700 0.008 0.000 1.665 171 E HN 0.175 8.545 8.360 0.017 0.000 0.429 172 M N -1.301 118.315 119.600 0.026 0.000 2.228 172 M HA -0.031 nan 4.480 nan 0.000 0.326 172 M C -1.339 174.980 176.300 0.032 0.000 1.122 172 M CA 1.624 56.939 55.300 0.025 0.000 1.161 172 M CB 1.399 34.013 32.600 0.024 0.000 1.437 172 M HN -0.926 7.289 8.290 0.028 0.093 0.465 173 S N -1.344 114.373 115.700 0.027 0.000 2.638 173 S HA 0.729 nan 4.470 nan 0.000 0.274 173 S C -1.361 173.254 174.600 0.025 0.000 1.157 173 S CA -0.885 57.334 58.200 0.032 0.000 0.826 173 S CB 3.285 66.505 63.200 0.033 0.000 1.139 173 S HN -0.097 8.226 8.310 0.021 0.000 0.474 174 T N -0.108 114.463 114.554 0.029 0.000 2.658 174 T HA 0.249 nan 4.350 nan 0.000 0.305 174 T C -2.475 172.243 174.700 0.030 0.000 1.551 174 T CA 0.430 62.543 62.100 0.021 0.000 0.985 174 T CB 1.622 70.497 68.868 0.013 0.000 1.731 174 T HN 0.203 8.466 8.240 0.038 0.000 0.486 175 T N 4.060 118.627 114.554 0.022 0.000 2.847 175 T HA 0.603 nan 4.350 nan 0.000 0.291 175 T C -0.650 174.067 174.700 0.028 0.000 0.998 175 T CA -0.360 61.756 62.100 0.027 0.000 0.967 175 T CB 0.537 69.407 68.868 0.003 0.000 0.954 175 T HN 0.073 8.321 8.240 0.012 0.000 0.441 176 M N 3.811 123.446 119.600 0.058 0.000 2.247 176 M HA 0.311 nan 4.480 nan 0.000 0.326 176 M C -0.294 176.033 176.300 0.046 0.000 1.134 176 M CA -0.491 54.840 55.300 0.051 0.000 1.136 176 M CB 1.157 33.800 32.600 0.071 0.000 1.454 176 M HN 0.017 8.364 8.290 0.095 0.000 0.467 177 A N -0.850 121.985 122.820 0.025 0.000 2.492 177 A HA -0.141 nan 4.320 nan 0.000 0.236 177 A C 0.060 177.660 177.584 0.026 0.000 1.078 177 A CA -0.243 51.800 52.037 0.010 0.000 0.773 177 A CB 0.065 19.065 19.000 0.001 0.000 1.023 177 A HN 0.448 8.607 8.150 0.016 0.000 0.504 178 E N -0.362 119.832 120.200 -0.010 0.000 2.480 178 E HA -0.159 nan 4.350 nan 0.000 0.258 178 E C -0.884 175.736 176.600 0.034 0.000 0.984 178 E CA 0.854 57.238 56.400 -0.027 0.000 0.930 178 E CB -0.206 29.460 29.700 -0.057 0.000 0.936 178 E HN 0.256 8.602 8.360 -0.023 0.000 0.466 179 S N 4.727 120.495 115.700 0.113 0.000 2.588 179 S HA 0.448 nan 4.470 nan 0.000 0.269 179 S C -1.591 173.178 174.600 0.282 0.000 1.157 179 S CA -0.572 57.716 58.200 0.146 0.000 0.824 179 S CB 4.501 67.770 63.200 0.115 0.000 1.126 179 S HN 0.567 8.893 8.310 0.126 0.060 0.464 180 S N 0.200 115.993 115.700 0.154 0.000 2.537 180 S HA 0.524 nan 4.470 nan 0.000 0.301 180 S C 0.866 175.468 174.600 0.004 0.000 1.092 180 S CA -1.893 56.405 58.200 0.163 0.000 1.048 180 S CB 2.269 65.521 63.200 0.086 0.000 1.053 180 S HN 0.174 8.814 8.310 0.064 -0.292 0.501 181 L N 2.672 123.842 121.223 -0.088 0.000 2.127 181 L HA -0.270 nan 4.340 nan 0.000 0.211 181 L C 1.759 178.517 176.870 -0.187 0.000 1.089 181 L CA 2.806 57.458 54.840 -0.312 0.000 0.757 181 L CB -0.277 41.425 42.059 -0.594 0.000 0.899 181 L HN 0.702 8.947 8.230 0.025 0.000 0.434 182 L N -1.977 119.205 121.223 -0.068 0.000 2.265 182 L HA -0.327 nan 4.340 nan 0.000 0.215 182 L C 0.879 177.673 176.870 -0.126 0.000 1.117 182 L CA 2.340 57.126 54.840 -0.091 0.000 0.782 182 L CB -0.636 41.401 42.059 -0.038 0.000 0.914 182 L HN 0.372 8.480 8.230 -0.016 0.111 0.441 183 D N -2.519 117.811 120.400 -0.117 0.000 2.264 183 D HA -0.084 nan 4.640 nan 0.000 0.208 183 D C 1.179 177.388 176.300 -0.153 0.000 0.966 183 D CA 2.200 56.134 54.000 -0.110 0.000 0.864 183 D CB 0.253 40.995 40.800 -0.097 0.000 0.933 183 D HN -0.179 7.964 8.370 -0.104 0.165 0.499 184 L N -2.899 118.168 121.223 -0.261 0.000 2.145 184 L HA -0.084 nan 4.340 nan 0.000 0.201 184 L C -0.076 176.684 176.870 -0.182 0.000 1.075 184 L CA 1.064 55.721 54.840 -0.306 0.000 0.773 184 L CB 1.034 42.766 42.059 -0.545 0.000 0.936 184 L HN -0.495 7.408 8.230 -0.274 0.163 0.451 185 L N -4.322 116.688 121.223 -0.355 0.000 2.472 185 L HA 0.135 nan 4.340 nan 0.000 0.260 185 L C -0.699 176.016 176.870 -0.257 0.000 1.209 185 L CA -1.208 53.337 54.840 -0.493 0.000 0.817 185 L CB -1.246 40.449 42.059 -0.607 0.000 1.106 185 L HN -1.020 7.005 8.230 -0.342 0.000 0.479 186 P HA -0.022 nan 4.420 nan 0.000 0.273 186 P C -0.010 177.240 177.300 -0.082 0.000 1.324 186 P CA 0.425 63.475 63.100 -0.082 0.000 0.728 186 P CB 0.250 31.941 31.700 -0.016 0.000 1.614 187 E N -1.422 118.799 120.200 0.036 0.000 4.021 187 E HA -0.353 nan 4.350 nan 0.000 0.204 187 E C 0.961 177.583 176.600 0.037 0.000 0.825 187 E CA 2.128 58.548 56.400 0.033 0.000 1.095 187 E CB -1.241 28.477 29.700 0.030 0.000 1.537 187 E HN 0.525 8.902 8.360 0.028 0.000 0.379 188 K N 2.096 122.526 120.400 0.051 0.000 3.006 188 K HA 0.011 nan 4.320 nan 0.000 0.265 188 K C -0.789 175.885 176.600 0.124 0.000 1.279 188 K CA -0.700 55.636 56.287 0.082 0.000 1.229 188 K CB -1.281 31.267 32.500 0.079 0.000 1.555 188 K HN 0.183 8.458 8.250 0.041 0.000 0.300 189 R N -3.422 117.158 120.500 0.133 0.000 3.177 189 R HA -0.446 nan 4.340 nan 0.000 0.315 189 R C -1.061 175.140 176.300 -0.165 0.000 0.603 189 R CA 1.574 57.643 56.100 -0.052 0.000 1.571 189 R CB -1.012 29.104 30.300 -0.306 0.000 1.574 189 R HN 0.012 8.323 8.270 0.067 0.000 0.440 190 H N -0.463 118.654 119.070 0.078 0.000 2.467 190 H HA 0.622 nan 4.556 nan 0.000 0.326 190 H C -1.062 174.186 175.328 -0.134 0.000 1.094 190 H CA -1.051 54.903 56.048 -0.157 0.000 1.253 190 H CB 0.974 30.645 29.762 -0.153 0.000 1.439 190 H HN -0.415 7.893 8.280 0.048 0.000 0.479 191 Y N -2.456 117.652 120.300 -0.320 0.000 2.677 191 Y HA 0.512 nan 4.550 nan 0.000 0.334 191 Y C -2.976 172.498 175.900 -0.710 0.000 1.196 191 Y CA -2.396 55.367 58.100 -0.561 0.000 1.059 191 Y CB 2.047 40.101 38.460 -0.678 0.000 1.315 191 Y HN 0.379 8.178 8.280 -0.802 0.000 0.455 192 F N -1.356 118.655 119.950 0.102 0.000 2.470 192 F HA 0.772 nan 4.527 nan 0.000 0.329 192 F C -1.076 174.818 175.800 0.156 0.000 1.072 192 F CA -1.344 56.706 58.000 0.082 0.000 0.989 192 F CB 2.962 41.981 39.000 0.031 0.000 1.193 192 F HN 0.628 8.847 8.300 0.049 0.110 0.481 193 R N 1.263 121.964 120.500 0.335 0.000 2.673 193 R HA 0.813 nan 4.340 nan 0.000 0.281 193 R C -2.719 173.777 176.300 0.328 0.000 0.991 193 R CA -1.868 54.385 56.100 0.255 0.000 0.896 193 R CB 3.693 34.109 30.300 0.192 0.000 1.201 193 R HN 0.743 9.211 8.270 0.329 0.000 0.457 194 Y N -0.095 120.287 120.300 0.136 0.000 2.638 194 Y HA 0.250 nan 4.550 nan 0.000 0.334 194 Y C -3.070 172.937 175.900 0.179 0.000 1.182 194 Y CA -1.228 56.947 58.100 0.124 0.000 1.102 194 Y CB 1.860 40.375 38.460 0.091 0.000 1.343 194 Y HN -0.084 8.219 8.280 0.039 0.000 0.463 195 L N 1.370 122.670 121.223 0.128 0.000 2.350 195 L HA 0.547 nan 4.340 nan 0.000 0.275 195 L C -0.120 176.861 176.870 0.185 0.000 1.099 195 L CA -0.401 54.482 54.840 0.073 0.000 0.808 195 L CB 0.763 42.883 42.059 0.102 0.000 1.149 195 L HN 0.725 9.114 8.230 0.264 0.000 0.442 196 G N -0.048 108.876 108.800 0.207 0.000 2.677 196 G HA2 0.532 nan 3.960 nan 0.000 0.283 196 G HA3 0.532 nan 3.960 nan 0.000 0.283 196 G C -2.844 172.250 174.900 0.323 0.000 1.221 196 G CA 0.494 45.794 45.100 0.333 0.000 0.851 196 G HN 0.778 9.163 8.290 0.159 0.000 0.504 197 S N -1.488 114.453 115.700 0.401 0.000 2.810 197 S HA 0.924 nan 4.470 nan 0.000 0.315 197 S C -0.392 174.463 174.600 0.426 0.000 1.138 197 S CA -1.990 56.390 58.200 0.299 0.000 0.889 197 S CB 3.017 66.327 63.200 0.182 0.000 1.236 197 S HN -0.269 8.293 8.310 0.420 0.000 0.548 198 L N -1.530 119.838 121.223 0.242 0.000 2.439 198 L HA 0.049 nan 4.340 nan 0.000 0.261 198 L C -0.378 176.641 176.870 0.248 0.000 1.153 198 L CA 0.195 55.177 54.840 0.238 0.000 0.808 198 L CB 1.044 43.156 42.059 0.088 0.000 1.126 198 L HN -0.262 8.060 8.230 0.154 0.000 0.460 199 T N -6.866 107.861 114.554 0.288 0.000 3.287 199 T HA 0.176 nan 4.350 nan 0.000 0.253 199 T C -0.965 173.859 174.700 0.206 0.000 0.975 199 T CA -0.406 61.840 62.100 0.242 0.000 0.912 199 T CB -0.396 68.608 68.868 0.227 0.000 1.071 199 T HN 0.109 8.557 8.240 0.347 0.000 0.578 200 T N -5.028 109.501 114.554 -0.043 0.000 2.853 200 T HA 0.408 nan 4.350 nan 0.000 0.311 200 T C -3.371 170.867 174.700 -0.770 0.000 1.307 200 T CA -3.001 58.717 62.100 -0.637 0.000 1.019 200 T CB 0.831 69.343 68.868 -0.594 0.000 1.264 200 T HN -0.600 7.541 8.240 -0.019 0.088 0.497 201 P HA 0.082 nan 4.420 nan 0.000 0.269 201 P C -0.352 176.640 177.300 -0.512 0.000 1.209 201 P CA 0.346 62.907 63.100 -0.898 0.000 0.776 201 P CB 0.611 31.567 31.700 -1.240 0.000 0.876 202 T N -4.500 109.889 114.554 -0.274 0.000 3.324 202 T HA 0.086 nan 4.350 nan 0.000 0.250 202 T C 0.600 175.225 174.700 -0.126 0.000 1.059 202 T CA -0.986 60.989 62.100 -0.208 0.000 0.951 202 T CB -1.476 67.324 68.868 -0.113 0.000 1.030 202 T HN 0.096 8.226 8.240 -0.183 0.000 0.576 203 c N -0.969 117.554 118.600 -0.129 0.000 4.235 203 c HA -0.463 nan 4.570 nan 0.000 0.301 203 c C -0.947 173.156 174.090 0.022 0.000 1.409 203 c CA -0.317 56.002 56.329 -0.016 0.000 2.024 203 c CB -2.823 39.710 42.510 0.038 0.000 1.286 203 c HN 0.220 8.150 8.230 -0.205 0.177 0.746 204 D N -0.037 120.368 120.400 0.008 0.000 2.458 204 D HA -0.089 nan 4.640 nan 0.000 0.243 204 D C -0.077 176.254 176.300 0.053 0.000 1.146 204 D CA 0.998 55.011 54.000 0.023 0.000 0.877 204 D CB 0.442 41.248 40.800 0.009 0.000 1.176 204 D HN -0.075 8.285 8.370 -0.017 0.000 0.461 205 E N 3.741 123.975 120.200 0.057 0.000 1.979 205 E HA 0.022 nan 4.350 nan 0.000 0.285 205 E C -0.887 175.750 176.600 0.060 0.000 1.188 205 E CA -0.171 56.276 56.400 0.077 0.000 1.214 205 E CB -1.704 28.041 29.700 0.075 0.000 1.210 205 E HN 0.441 8.828 8.360 0.045 0.000 0.477 206 K N -2.891 117.538 120.400 0.048 0.000 3.054 206 K HA 0.273 nan 4.320 nan 0.000 0.203 206 K C -1.912 174.687 176.600 -0.001 0.000 1.126 206 K CA -0.844 55.461 56.287 0.030 0.000 1.023 206 K CB 0.628 33.144 32.500 0.027 0.000 0.722 206 K HN -0.412 7.824 8.250 0.051 0.045 0.441 207 V N 0.865 120.767 119.914 -0.020 0.000 2.604 207 V HA 0.738 nan 4.120 nan 0.000 0.305 207 V C -1.923 174.061 176.094 -0.183 0.000 1.043 207 V CA -1.076 61.125 62.300 -0.166 0.000 0.888 207 V CB 3.137 34.765 31.823 -0.325 0.000 0.995 207 V HN -0.255 7.956 8.190 0.036 0.000 0.429 208 V N 5.685 125.436 119.914 -0.272 0.000 2.311 208 V HA 0.687 nan 4.120 nan 0.000 0.275 208 V C -1.603 174.277 176.094 -0.357 0.000 1.022 208 V CA -2.692 59.472 62.300 -0.227 0.000 0.830 208 V CB 1.382 33.101 31.823 -0.173 0.000 1.012 208 V HN 0.412 8.421 8.190 -0.301 0.000 0.452 209 W N 9.365 130.413 121.300 -0.420 0.000 2.303 209 W HA 0.349 nan 4.660 nan 0.000 0.334 209 W C -0.949 175.373 176.519 -0.329 0.000 1.197 209 W CA -0.807 56.279 57.345 -0.432 0.000 1.262 209 W CB 2.008 31.039 29.460 -0.715 0.000 1.153 209 W HN 0.584 8.644 8.180 -0.199 0.000 0.596 210 T N 2.664 117.201 114.554 -0.029 0.000 3.143 210 T HA 0.399 nan 4.350 nan 0.000 0.312 210 T C -2.260 172.274 174.700 -0.276 0.000 0.986 210 T CA 0.255 62.216 62.100 -0.231 0.000 1.024 210 T CB 1.255 69.824 68.868 -0.499 0.000 1.030 210 T HN 0.136 8.405 8.240 0.049 0.000 0.448 211 V N 6.143 125.942 119.914 -0.191 0.000 2.378 211 V HA 0.768 nan 4.120 nan 0.000 0.288 211 V C -0.829 175.177 176.094 -0.146 0.000 1.016 211 V CA -1.482 60.740 62.300 -0.130 0.000 0.840 211 V CB 1.056 32.858 31.823 -0.036 0.000 0.994 211 V HN 0.540 8.699 8.190 -0.052 0.000 0.431 212 F N 7.122 126.996 119.950 -0.127 0.000 2.418 212 F HA 0.152 nan 4.527 nan 0.000 0.341 212 F C -0.085 175.750 175.800 0.057 0.000 1.120 212 F CA 0.938 58.914 58.000 -0.040 0.000 1.232 212 F CB 0.694 39.585 39.000 -0.182 0.000 1.175 212 F HN -0.229 8.046 8.300 -0.042 0.000 0.569 213 R N 1.322 121.978 120.500 0.260 0.000 2.153 213 R HA -0.113 nan 4.340 nan 0.000 0.218 213 R C 0.181 176.590 176.300 0.182 0.000 1.072 213 R CA 1.180 57.431 56.100 0.252 0.000 0.990 213 R CB 0.632 31.067 30.300 0.225 0.000 0.889 213 R HN -0.183 8.227 8.270 0.235 0.000 0.452 214 E N -0.175 120.151 120.200 0.209 0.000 2.217 214 E HA 0.155 nan 4.350 nan 0.000 0.279 214 E C -1.818 174.861 176.600 0.131 0.000 1.068 214 E CA -2.610 53.888 56.400 0.163 0.000 0.882 214 E CB -0.174 29.628 29.700 0.169 0.000 1.039 214 E HN -0.064 8.431 8.360 0.275 0.030 0.418 215 P HA 0.160 nan 4.420 nan 0.000 0.278 215 P C -1.142 176.194 177.300 0.060 0.000 1.238 215 P CA -0.686 62.424 63.100 0.017 0.000 0.794 215 P CB 0.964 32.657 31.700 -0.012 0.000 0.955 216 I N 1.875 122.474 120.570 0.048 0.000 2.581 216 I HA 0.015 nan 4.170 nan 0.000 0.288 216 I C -0.685 175.413 176.117 -0.031 0.000 1.047 216 I CA 0.168 61.469 61.300 0.001 0.000 1.374 216 I CB 1.026 39.000 38.000 -0.044 0.000 1.423 216 I HN 0.730 8.974 8.210 0.056 0.000 0.549 217 Q N 3.334 123.111 119.800 -0.039 0.000 2.312 217 Q HA 0.706 nan 4.340 nan 0.000 0.263 217 Q C -0.736 175.207 176.000 -0.095 0.000 0.995 217 Q CA -1.236 54.545 55.803 -0.038 0.000 0.853 217 Q CB 2.303 31.046 28.738 0.008 0.000 1.300 217 Q HN 0.064 8.317 8.270 -0.029 0.000 0.448 218 L N 1.409 122.570 121.223 -0.103 0.000 2.393 218 L HA 0.505 nan 4.340 nan 0.000 0.260 218 L C -1.577 175.286 176.870 -0.012 0.000 1.002 218 L CA -1.584 53.188 54.840 -0.114 0.000 0.818 218 L CB 4.259 46.167 42.059 -0.252 0.000 1.369 218 L HN 0.450 8.636 8.230 -0.074 0.000 0.412 219 H N 0.910 119.945 119.070 -0.057 0.000 2.707 219 H HA 0.013 nan 4.556 nan 0.000 0.359 219 H C 0.132 175.444 175.328 -0.027 0.000 1.113 219 H CA 1.156 57.187 56.048 -0.029 0.000 1.422 219 H CB 2.762 32.514 29.762 -0.017 0.000 1.443 219 H HN 0.098 8.790 8.280 0.122 -0.338 0.591 220 R N 5.877 126.095 120.500 -0.471 0.000 2.096 220 R HA -0.507 nan 4.340 nan 0.000 0.240 220 R C 1.808 178.035 176.300 -0.121 0.000 1.139 220 R CA 4.455 60.396 56.100 -0.264 0.000 0.952 220 R CB -0.035 30.092 30.300 -0.288 0.000 0.854 220 R HN 0.714 8.506 8.270 -0.796 0.000 0.436 221 E N -2.024 118.136 120.200 -0.067 0.000 2.118 221 E HA -0.386 nan 4.350 nan 0.000 0.195 221 E C 2.581 179.218 176.600 0.062 0.000 0.992 221 E CA 2.962 59.404 56.400 0.069 0.000 0.804 221 E CB -0.582 29.241 29.700 0.206 0.000 0.741 221 E HN -0.330 7.887 8.360 -0.237 0.000 0.458 222 Q N -1.346 118.511 119.800 0.094 0.000 2.084 222 Q HA -0.283 nan 4.340 nan 0.000 0.202 222 Q C 2.693 178.766 176.000 0.122 0.000 0.978 222 Q CA 2.653 58.502 55.803 0.077 0.000 0.844 222 Q CB -0.039 28.747 28.738 0.081 0.000 0.898 222 Q HN -0.521 7.709 8.270 0.140 0.124 0.426 223 I N -0.117 120.490 120.570 0.062 0.000 2.179 223 I HA -0.467 nan 4.170 nan 0.000 0.242 223 I C 2.024 178.196 176.117 0.092 0.000 1.088 223 I CA 3.678 65.008 61.300 0.050 0.000 1.357 223 I CB 0.044 38.021 38.000 -0.037 0.000 1.051 223 I HN -0.588 7.547 8.210 0.013 0.083 0.409 224 L N -2.467 118.776 121.223 0.034 0.000 2.191 224 L HA -0.400 nan 4.340 nan 0.000 0.212 224 L C 1.865 178.725 176.870 -0.016 0.000 1.103 224 L CA 2.480 57.330 54.840 0.016 0.000 0.769 224 L CB -0.932 41.126 42.059 -0.002 0.000 0.908 224 L HN -0.053 8.184 8.230 0.013 0.000 0.438 225 A N 0.421 123.212 122.820 -0.050 0.000 1.917 225 A HA -0.324 nan 4.320 nan 0.000 0.219 225 A C 1.508 178.900 177.584 -0.320 0.000 1.182 225 A CA 3.013 54.932 52.037 -0.196 0.000 0.633 225 A CB -1.008 17.813 19.000 -0.297 0.000 0.819 225 A HN -0.158 7.854 8.150 -0.007 0.134 0.448 226 F N -2.584 117.143 119.950 -0.372 0.000 2.753 226 F HA -0.295 nan 4.527 nan 0.000 0.299 226 F C 0.880 176.492 175.800 -0.314 0.000 1.265 226 F CA 1.392 59.024 58.000 -0.614 0.000 1.453 226 F CB -1.527 36.602 39.000 -1.452 0.000 1.118 226 F HN -0.688 7.630 8.300 0.053 0.014 0.579 227 Q N -1.797 117.949 119.800 -0.090 0.000 1.948 227 Q HA -0.636 nan 4.340 nan 0.000 0.186 227 Q C 1.198 177.092 176.000 -0.176 0.000 0.901 227 Q CA 2.994 58.722 55.803 -0.125 0.000 1.397 227 Q CB -1.056 27.638 28.738 -0.073 0.000 1.729 227 Q HN 0.265 8.398 8.270 -0.076 0.091 0.554 228 K N -5.337 114.951 120.400 -0.185 0.000 2.380 228 K HA 0.031 nan 4.320 nan 0.000 0.198 228 K C -0.066 176.475 176.600 -0.098 0.000 1.070 228 K CA -0.332 55.884 56.287 -0.117 0.000 1.040 228 K CB 1.154 33.583 32.500 -0.119 0.000 0.903 228 K HN -0.439 7.696 8.250 -0.191 0.000 0.549 229 L N -0.276 120.831 121.223 -0.194 0.000 2.331 229 L HA 0.267 nan 4.340 nan 0.000 0.275 229 L C -1.159 175.547 176.870 -0.273 0.000 1.022 229 L CA -0.817 53.981 54.840 -0.069 0.000 0.812 229 L CB 1.932 44.036 42.059 0.076 0.000 1.257 229 L HN -0.776 7.327 8.230 -0.211 0.000 0.435 230 Y N -0.793 119.510 120.300 0.004 0.000 2.545 230 Y HA 0.149 nan 4.550 nan 0.000 0.348 230 Y C -1.058 174.838 175.900 -0.006 0.000 1.002 230 Y CA -0.562 57.543 58.100 0.009 0.000 1.039 230 Y CB 2.911 41.397 38.460 0.042 0.000 1.271 230 Y HN -0.049 8.388 8.280 0.262 0.000 0.467 231 Y N -1.018 119.393 120.300 0.185 0.000 2.365 231 Y HA -0.149 nan 4.550 nan 0.000 0.293 231 Y C 0.005 175.930 175.900 0.042 0.000 1.119 231 Y CA 2.467 60.613 58.100 0.077 0.000 1.203 231 Y CB 1.169 39.661 38.460 0.054 0.000 1.026 231 Y HN 0.591 9.095 8.280 0.374 0.000 0.549 232 D N -3.338 117.210 120.400 0.247 0.000 2.272 232 D HA 0.114 nan 4.640 nan 0.000 0.247 232 D C -0.263 176.075 176.300 0.062 0.000 0.990 232 D CA -1.674 52.396 54.000 0.118 0.000 0.931 232 D CB 1.676 42.534 40.800 0.097 0.000 1.195 232 D HN -0.700 7.859 8.370 0.316 0.000 0.477 237 Q N -1.557 118.128 119.800 -0.192 0.000 2.463 237 Q HA -0.322 nan 4.340 nan 0.000 0.299 237 Q C -0.153 175.724 176.000 -0.204 0.000 1.353 237 Q CA 1.009 56.497 55.803 -0.524 0.000 0.828 237 Q CB -1.401 26.853 28.738 -0.806 0.000 1.157 237 Q HN 0.126 8.126 8.270 -0.123 0.196 0.436 238 T N -7.842 106.758 114.554 0.077 0.000 2.969 238 T HA 0.141 nan 4.350 nan 0.000 0.250 238 T C -0.056 174.794 174.700 0.250 0.000 1.021 238 T CA 0.494 62.686 62.100 0.152 0.000 1.003 238 T CB 1.599 70.516 68.868 0.082 0.000 1.040 238 T HN -0.288 8.518 8.240 0.082 -0.516 0.492 239 V N 4.603 124.708 119.914 0.317 0.000 2.350 239 V HA 0.361 nan 4.120 nan 0.000 0.285 239 V C -0.857 175.425 176.094 0.314 0.000 1.014 239 V CA -1.838 60.639 62.300 0.294 0.000 0.831 239 V CB 0.390 32.372 31.823 0.265 0.000 1.000 239 V HN -0.200 8.530 8.190 0.328 -0.343 0.433 240 S N 5.973 121.757 115.700 0.140 0.000 2.568 240 S HA 0.087 nan 4.470 nan 0.000 0.282 240 S C -1.038 173.541 174.600 -0.035 0.000 1.338 240 S CA 1.127 59.275 58.200 -0.087 0.000 1.045 240 S CB 0.571 63.713 63.200 -0.097 0.000 0.873 240 S HN 0.401 8.794 8.310 0.138 0.000 0.516 241 M N 4.974 124.437 119.600 -0.228 0.000 2.135 241 M HA 0.098 nan 4.480 nan 0.000 0.345 241 M C -2.333 173.862 176.300 -0.175 0.000 1.340 241 M CA 0.131 55.084 55.300 -0.577 0.000 1.162 241 M CB 0.253 32.575 32.600 -0.463 0.000 1.570 241 M HN 0.212 8.277 8.290 -0.221 0.092 0.454 242 K N 2.065 122.330 120.400 -0.225 0.000 2.615 242 K HA 0.267 nan 4.320 nan 0.000 0.291 242 K C -1.233 175.247 176.600 -0.200 0.000 1.017 242 K CA -0.927 55.208 56.287 -0.253 0.000 0.882 242 K CB 2.527 35.049 32.500 0.036 0.000 1.522 242 K HN -0.123 8.089 8.250 -0.063 0.000 0.412 243 D N -2.960 117.278 120.400 -0.270 0.000 2.772 243 D HA -0.299 nan 4.640 nan 0.000 0.233 243 D C -0.041 176.072 176.300 -0.311 0.000 1.143 243 D CA 1.882 55.764 54.000 -0.197 0.000 0.700 243 D CB -1.243 39.516 40.800 -0.068 0.000 1.076 243 D HN 0.445 8.527 8.370 -0.315 0.098 0.430 244 N N -3.397 114.973 118.700 -0.551 0.000 3.331 244 N HA 0.049 nan 4.740 nan 0.000 0.303 244 N C -1.951 173.011 175.510 -0.915 0.000 1.326 244 N CA -1.079 51.343 53.050 -1.046 0.000 1.207 244 N CB -1.403 36.667 38.487 -0.694 0.000 1.477 244 N HN -0.395 7.589 8.380 -0.638 0.013 0.541 245 V N -5.240 114.314 119.914 -0.599 0.000 2.769 245 V HA 0.594 nan 4.120 nan 0.000 0.312 245 V C -1.932 174.187 176.094 0.042 0.000 1.061 245 V CA -2.658 59.513 62.300 -0.214 0.000 0.931 245 V CB 3.118 34.874 31.823 -0.113 0.000 1.010 245 V HN -0.539 7.281 8.190 -0.505 0.067 0.433 246 R N 5.888 126.448 120.500 0.100 0.000 2.297 246 R HA 0.420 nan 4.340 nan 0.000 0.308 246 R C -1.380 174.894 176.300 -0.044 0.000 1.029 246 R CA -2.342 53.806 56.100 0.079 0.000 0.929 246 R CB 1.271 31.625 30.300 0.091 0.000 1.046 246 R HN -0.002 8.559 8.270 0.002 -0.290 0.461 247 P HA 0.017 nan 4.420 nan 0.000 0.266 247 P C -0.939 176.303 177.300 -0.096 0.000 1.195 247 P CA -0.193 62.855 63.100 -0.086 0.000 0.768 247 P CB 0.612 32.244 31.700 -0.114 0.000 0.838 248 L N 0.862 122.044 121.223 -0.068 0.000 2.536 248 L HA -0.170 nan 4.340 nan 0.000 0.294 248 L C 0.044 176.852 176.870 -0.104 0.000 1.257 248 L CA 1.129 55.913 54.840 -0.093 0.000 0.850 248 L CB 0.057 42.081 42.059 -0.057 0.000 1.105 248 L HN 0.154 8.366 8.230 -0.031 0.000 0.517 249 Q N -1.230 118.498 119.800 -0.119 0.000 2.416 249 Q HA 0.247 nan 4.340 nan 0.000 0.279 249 Q C -1.373 174.570 176.000 -0.095 0.000 1.101 249 Q CA -2.367 53.378 55.803 -0.096 0.000 0.830 249 Q CB 2.311 30.999 28.738 -0.084 0.000 1.402 249 Q HN -0.044 8.137 8.270 -0.149 0.000 0.445 250 Q N 0.879 120.636 119.800 -0.072 0.000 2.288 250 Q HA 0.115 nan 4.340 nan 0.000 0.254 250 Q C 1.376 177.332 176.000 -0.074 0.000 0.932 250 Q CA 0.036 55.798 55.803 -0.070 0.000 0.902 250 Q CB 0.540 29.248 28.738 -0.050 0.000 1.203 250 Q HN 0.275 8.509 8.270 -0.060 0.000 0.415 251 L N 5.535 126.703 121.223 -0.092 0.000 2.017 251 L HA -0.248 nan 4.340 nan 0.000 0.208 251 L C 0.768 177.609 176.870 -0.048 0.000 1.073 251 L CA 2.049 56.830 54.840 -0.098 0.000 0.745 251 L CB 0.031 42.019 42.059 -0.118 0.000 0.894 251 L HN 0.445 8.618 8.230 -0.095 0.000 0.432 252 G N -3.039 105.738 108.800 -0.039 0.000 2.509 252 G HA2 -0.412 nan 3.960 nan 0.000 0.259 252 G HA3 -0.412 nan 3.960 nan 0.000 0.259 252 G C 0.345 175.238 174.900 -0.012 0.000 1.169 252 G CA 0.660 45.749 45.100 -0.019 0.000 0.953 252 G HN -0.294 7.968 8.290 -0.047 0.000 0.563 253 Q N 3.792 123.593 119.800 0.001 0.000 2.369 253 Q HA -0.099 nan 4.340 nan 0.000 0.206 253 Q C 0.623 176.631 176.000 0.013 0.000 0.963 253 Q CA 0.704 56.511 55.803 0.007 0.000 0.894 253 Q CB 0.359 29.105 28.738 0.013 0.000 0.965 253 Q HN 0.390 8.663 8.270 0.006 0.000 0.475 254 R N -0.695 119.816 120.500 0.019 0.000 2.738 254 R HA 0.014 nan 4.340 nan 0.000 0.268 254 R C -0.820 175.489 176.300 0.016 0.000 1.062 254 R CA 0.620 56.741 56.100 0.035 0.000 1.158 254 R CB 0.672 31.009 30.300 0.061 0.000 1.046 254 R HN -0.510 7.709 8.270 0.014 0.059 0.493 255 T N -3.022 111.554 114.554 0.037 0.000 2.907 255 T HA 0.180 nan 4.350 nan 0.000 0.292 255 T C -1.456 173.279 174.700 0.058 0.000 1.043 255 T CA -1.702 60.414 62.100 0.026 0.000 1.003 255 T CB 2.184 71.069 68.868 0.027 0.000 1.084 255 T HN -0.251 8.027 8.240 0.063 0.000 0.483 256 V N 2.394 122.335 119.914 0.044 0.000 2.581 256 V HA 0.675 nan 4.120 nan 0.000 0.303 256 V C -1.340 174.821 176.094 0.112 0.000 1.041 256 V CA -1.284 61.075 62.300 0.098 0.000 0.907 256 V CB 1.635 33.480 31.823 0.037 0.000 0.994 256 V HN 0.396 8.596 8.190 0.017 0.000 0.442 257 I N -0.905 119.752 120.570 0.145 0.000 2.957 257 I HA 1.027 nan 4.170 nan 0.000 0.310 257 I C -2.304 173.871 176.117 0.098 0.000 1.063 257 I CA -2.192 59.166 61.300 0.098 0.000 1.033 257 I CB 3.158 41.191 38.000 0.055 0.000 1.230 257 I HN 0.253 8.573 8.210 0.185 0.000 0.447 258 K N -1.560 118.830 120.400 -0.016 0.000 2.430 258 K HA 0.792 nan 4.320 nan 0.000 0.268 258 K C -1.640 174.771 176.600 -0.315 0.000 1.043 258 K CA -1.634 54.528 56.287 -0.208 0.000 0.899 258 K CB 3.619 35.971 32.500 -0.247 0.000 1.472 258 K HN 0.701 8.938 8.250 -0.023 0.000 0.451 259 S N 0.000 115.385 115.700 -0.525 0.000 2.498 259 S HA 0.000 nan 4.470 nan 0.000 0.327 259 S CA 0.000 57.931 58.200 -0.448 0.000 1.107 259 S CB 0.000 62.706 63.200 -0.822 0.000 0.593 259 S HN 0.000 7.894 8.310 -0.693 0.000 0.517