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 2fl5_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGESLKL ScTASGFSLS NYYMTWVRQA PGKGLEWVTN DATA SEQUENCE IPDETEKFYS DSVKGRFTVS RDNARNSLFN SQRVEDTATY YcARVSDFGP DATA SEQUENCE DFWGQGTLVS VTSASTKGPS VFPLAPCSRS XXTSESTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXKXTYTcNV NHKPSNTKVD KKXXVEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.568 176.600 -0.054 0.000 1.382 1 E CA 0.000 56.384 56.400 -0.026 0.000 0.976 1 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 2 V N 1.020 120.824 119.914 -0.183 0.000 2.644 2 V HA 0.062 4.182 4.120 -0.000 0.000 0.303 2 V C 0.002 176.014 176.094 -0.136 0.000 1.058 2 V CA 1.217 63.324 62.300 -0.321 0.000 1.228 2 V CB -0.644 30.499 31.823 -1.133 0.000 0.861 2 V HN 0.593 nan 8.190 nan 0.000 0.484 3 Q N 4.766 124.570 119.800 0.006 0.000 2.327 3 Q HA 0.589 4.929 4.340 -0.000 0.000 0.265 3 Q C -1.898 174.161 176.000 0.098 0.000 0.993 3 Q CA -0.699 55.138 55.803 0.055 0.000 0.885 3 Q CB 1.914 30.680 28.738 0.046 0.000 1.379 3 Q HN 0.725 nan 8.270 nan 0.000 0.408 4 L N 3.158 124.439 121.223 0.096 0.000 2.365 4 L HA 0.747 5.086 4.340 -0.000 0.000 0.273 4 L C -0.939 175.978 176.870 0.079 0.000 1.000 4 L CA -1.080 53.809 54.840 0.080 0.000 0.819 4 L CB 2.204 44.303 42.059 0.067 0.000 1.284 4 L HN 0.361 nan 8.230 nan 0.000 0.418 5 V N 2.282 122.230 119.914 0.057 0.000 2.482 5 V HA 0.309 4.429 4.120 -0.000 0.000 0.295 5 V C -0.334 175.814 176.094 0.091 0.000 1.026 5 V CA -0.675 61.672 62.300 0.079 0.000 0.856 5 V CB 1.889 33.751 31.823 0.065 0.000 1.001 5 V HN 0.703 nan 8.190 nan 0.000 0.424 6 E N 2.450 122.732 120.200 0.137 0.000 2.322 6 E HA 0.838 5.188 4.350 -0.000 0.000 0.257 6 E C -0.084 176.618 176.600 0.169 0.000 1.155 6 E CA -0.219 56.299 56.400 0.197 0.000 0.936 6 E CB 1.461 31.332 29.700 0.286 0.000 1.130 6 E HN 0.892 nan 8.360 nan 0.000 0.465 7 S N -1.620 114.193 115.700 0.187 0.000 2.633 7 S HA 0.604 5.074 4.470 -0.000 0.000 0.271 7 S C 0.459 175.120 174.600 0.103 0.000 1.112 7 S CA -0.501 57.775 58.200 0.127 0.000 0.828 7 S CB 1.121 64.387 63.200 0.110 0.000 1.086 7 S HN 0.989 nan 8.310 nan 0.000 0.461 8 G N 0.051 108.884 108.800 0.054 0.000 2.313 8 G HA2 0.060 4.020 3.960 -0.000 0.000 0.215 8 G HA3 0.060 4.020 3.960 -0.000 0.000 0.215 8 G C 0.837 175.717 174.900 -0.034 0.000 1.023 8 G CA 0.163 45.266 45.100 0.005 0.000 0.626 8 G HN 1.923 nan 8.290 nan 0.000 0.503 9 G N 0.571 109.360 108.800 -0.019 0.000 2.474 9 G HA2 0.601 4.561 3.960 -0.000 0.000 0.233 9 G HA3 0.601 4.561 3.960 -0.000 0.000 0.233 9 G C 0.637 175.532 174.900 -0.009 0.000 1.278 9 G CA 1.356 46.437 45.100 -0.032 0.000 0.861 9 G HN 1.732 nan 8.290 nan 0.000 0.567 10 G N -0.345 108.448 108.800 -0.012 0.000 2.435 10 G HA2 0.492 4.452 3.960 -0.000 0.000 0.296 10 G HA3 0.492 4.452 3.960 -0.000 0.000 0.296 10 G C -1.858 173.055 174.900 0.022 0.000 1.240 10 G CA -0.690 44.416 45.100 0.010 0.000 0.872 10 G HN 1.104 nan 8.290 nan 0.000 0.480 11 L N 1.375 122.618 121.223 0.034 0.000 2.298 11 L HA 0.792 5.132 4.340 -0.000 0.000 0.284 11 L C 0.130 177.020 176.870 0.032 0.000 1.013 11 L CA -0.988 53.885 54.840 0.055 0.000 0.824 11 L CB 0.899 43.014 42.059 0.095 0.000 1.221 11 L HN 1.093 nan 8.230 nan 0.000 0.418 12 V N 2.025 121.951 119.914 0.019 0.000 3.160 12 V HA 0.675 4.795 4.120 -0.000 0.000 0.310 12 V C -0.640 175.454 176.094 0.000 0.000 1.181 12 V CA -0.920 61.380 62.300 -0.000 0.000 1.047 12 V CB 1.856 33.663 31.823 -0.027 0.000 1.068 12 V HN 0.750 nan 8.190 nan 0.000 0.441 13 Q N 0.820 120.613 119.800 -0.010 0.000 2.214 13 Q HA 0.505 4.844 4.340 -0.000 0.000 0.251 13 Q C -2.660 173.332 176.000 -0.014 0.000 0.936 13 Q CA -2.035 53.758 55.803 -0.016 0.000 0.894 13 Q CB 1.436 30.162 28.738 -0.021 0.000 1.252 13 Q HN 0.550 nan 8.270 nan 0.000 0.448 14 P HA -0.142 nan 4.420 nan 0.000 0.263 14 P C 0.596 177.892 177.300 -0.007 0.000 1.175 14 P CA 1.527 64.624 63.100 -0.005 0.000 0.761 14 P CB 0.287 31.981 31.700 -0.009 0.000 0.794 15 G N 1.552 110.352 108.800 -0.000 0.000 2.363 15 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.238 15 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.238 15 G C 0.516 175.408 174.900 -0.014 0.000 1.062 15 G CA 0.151 45.248 45.100 -0.004 0.000 0.629 15 G HN 0.570 nan 8.290 nan 0.000 0.514 16 E N 0.637 120.825 120.200 -0.020 0.000 2.470 16 E HA 0.506 4.856 4.350 -0.000 0.000 0.258 16 E C 0.380 176.951 176.600 -0.049 0.000 1.295 16 E CA 0.668 57.048 56.400 -0.033 0.000 1.032 16 E CB 0.301 29.982 29.700 -0.032 0.000 0.980 16 E HN 0.324 nan 8.360 nan 0.000 0.500 17 S N -0.457 115.202 115.700 -0.068 0.000 2.671 17 S HA 0.730 5.200 4.470 -0.000 0.000 0.299 17 S C -1.507 173.014 174.600 -0.132 0.000 1.116 17 S CA -0.708 57.430 58.200 -0.103 0.000 0.912 17 S CB 1.581 64.724 63.200 -0.096 0.000 1.130 17 S HN 0.356 nan 8.310 nan 0.000 0.501 18 L N 1.597 122.705 121.223 -0.192 0.000 2.672 18 L HA 0.518 4.857 4.340 -0.000 0.000 0.256 18 L C -1.860 174.845 176.870 -0.276 0.000 0.946 18 L CA -0.247 54.467 54.840 -0.211 0.000 0.889 18 L CB 1.798 43.721 42.059 -0.226 0.000 1.441 18 L HN 0.588 nan 8.230 nan 0.000 0.418 19 K N 4.892 125.158 120.400 -0.222 0.000 2.502 19 K HA 0.580 4.900 4.320 -0.000 0.000 0.254 19 K C -1.596 174.904 176.600 -0.167 0.000 0.947 19 K CA -0.529 55.628 56.287 -0.217 0.000 0.834 19 K CB 1.001 33.408 32.500 -0.156 0.000 1.112 19 K HN 0.736 nan 8.250 nan 0.000 0.427 20 L N 2.318 123.390 121.223 -0.251 0.000 2.421 20 L HA 0.423 4.763 4.340 -0.000 0.000 0.263 20 L C 0.290 177.243 176.870 0.137 0.000 1.122 20 L CA -0.666 54.086 54.840 -0.148 0.000 0.804 20 L CB 1.587 43.394 42.059 -0.420 0.000 1.150 20 L HN 0.707 nan 8.230 nan 0.000 0.457 21 S N -0.074 115.806 115.700 0.299 0.000 2.549 21 S HA 0.551 5.021 4.470 -0.000 0.000 0.280 21 S C -0.991 173.801 174.600 0.321 0.000 1.109 21 S CA -0.865 57.584 58.200 0.414 0.000 0.905 21 S CB 1.815 65.306 63.200 0.484 0.000 1.081 21 S HN 0.723 nan 8.310 nan 0.000 0.477 22 c N 3.498 122.172 118.600 0.122 0.000 2.383 22 c HA 0.801 5.371 4.570 -0.000 0.000 0.330 22 c C -0.049 173.960 174.090 -0.136 0.000 1.168 22 c CA 0.014 56.336 56.329 -0.012 0.000 1.374 22 c CB -0.264 42.123 42.510 -0.206 0.000 2.014 22 c HN 1.084 nan 8.230 nan 0.000 0.439 23 T N 3.385 117.899 114.554 -0.066 0.000 2.824 23 T HA 0.804 5.154 4.350 -0.000 0.000 0.280 23 T C -0.044 174.609 174.700 -0.079 0.000 0.995 23 T CA -0.265 61.781 62.100 -0.089 0.000 1.009 23 T CB 1.682 70.531 68.868 -0.032 0.000 0.955 23 T HN 1.339 nan 8.240 nan 0.000 0.452 24 A N 2.421 125.157 122.820 -0.140 0.000 2.330 24 A HA 0.944 5.264 4.320 -0.000 0.000 0.329 24 A C 0.106 177.570 177.584 -0.201 0.000 1.135 24 A CA -0.803 51.144 52.037 -0.151 0.000 0.817 24 A CB 1.283 20.099 19.000 -0.306 0.000 1.269 24 A HN 1.671 nan 8.150 nan 0.000 0.469 25 S N -0.935 114.689 115.700 -0.126 0.000 2.533 25 S HA 0.675 5.145 4.470 -0.000 0.000 0.271 25 S C 0.183 174.781 174.600 -0.003 0.000 1.143 25 S CA 0.272 58.409 58.200 -0.105 0.000 0.891 25 S CB 1.137 64.310 63.200 -0.044 0.000 1.105 25 S HN 2.689 nan 8.310 nan 0.000 0.468 26 G N 0.644 109.441 108.800 -0.004 0.000 2.184 26 G HA2 0.080 4.040 3.960 -0.000 0.000 0.206 26 G HA3 0.080 4.040 3.960 -0.000 0.000 0.206 26 G C -0.230 174.799 174.900 0.215 0.000 0.995 26 G CA 0.354 45.504 45.100 0.084 0.000 0.651 26 G HN 2.162 nan 8.290 nan 0.000 0.511 27 F N -1.412 118.487 119.950 -0.085 0.000 2.799 27 F HA 0.739 5.266 4.527 -0.000 0.000 0.316 27 F C -0.434 175.380 175.800 0.022 0.000 1.155 27 F CA -1.051 56.932 58.000 -0.028 0.000 0.916 27 F CB 0.863 39.822 39.000 -0.069 0.000 1.294 27 F HN 0.417 nan 8.300 nan 0.000 0.447 28 S N 2.411 118.160 115.700 0.082 0.000 2.414 28 S HA 0.230 4.700 4.470 -0.000 0.000 0.290 28 S C 0.933 175.529 174.600 -0.008 0.000 1.160 28 S CA -0.478 57.700 58.200 -0.038 0.000 1.069 28 S CB 0.095 63.313 63.200 0.031 0.000 1.012 28 S HN 0.806 nan 8.310 nan 0.000 0.510 29 L N 6.081 127.129 121.223 -0.292 0.000 2.042 29 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 29 L C 2.584 179.492 176.870 0.063 0.000 1.076 29 L CA 2.566 57.320 54.840 -0.144 0.000 0.749 29 L CB -0.858 41.061 42.059 -0.234 0.000 0.893 29 L HN 0.873 nan 8.230 nan 0.000 0.432 30 S N -1.676 114.017 115.700 -0.012 0.000 2.465 30 S HA -0.182 4.288 4.470 -0.000 0.000 0.241 30 S C 1.549 176.134 174.600 -0.026 0.000 1.000 30 S CA 1.496 59.686 58.200 -0.017 0.000 0.964 30 S CB -1.089 62.088 63.200 -0.038 0.000 0.763 30 S HN 0.688 nan 8.310 nan 0.000 0.512 31 N N -0.491 118.189 118.700 -0.034 0.000 2.398 31 N HA 0.210 4.950 4.740 -0.000 0.000 0.188 31 N C -0.707 174.559 175.510 -0.407 0.000 1.122 31 N CA 0.140 53.041 53.050 -0.247 0.000 0.866 31 N CB 0.198 38.452 38.487 -0.388 0.000 0.970 31 N HN 0.421 nan 8.380 nan 0.000 0.462 32 Y N -1.171 119.191 120.300 0.102 0.000 2.630 32 Y HA 0.364 4.913 4.550 -0.000 0.000 0.337 32 Y C -0.675 175.301 175.900 0.125 0.000 1.051 32 Y CA -1.055 57.123 58.100 0.130 0.000 1.121 32 Y CB 0.702 39.261 38.460 0.164 0.000 1.299 32 Y HN -0.148 nan 8.280 nan 0.000 0.498 33 Y N 1.604 122.037 120.300 0.222 0.000 2.352 33 Y HA 0.498 5.048 4.550 -0.000 0.000 0.326 33 Y C -0.397 175.561 175.900 0.096 0.000 1.166 33 Y CA -0.529 57.650 58.100 0.131 0.000 1.182 33 Y CB 0.966 39.492 38.460 0.109 0.000 1.216 33 Y HN 0.332 nan 8.280 nan 0.000 0.474 34 M N 2.457 122.195 119.600 0.229 0.000 2.602 34 M HA 0.417 4.897 4.480 -0.000 0.000 0.312 34 M C -0.386 175.953 176.300 0.066 0.000 1.181 34 M CA -0.650 54.690 55.300 0.067 0.000 0.910 34 M CB 1.668 34.249 32.600 -0.033 0.000 1.723 34 M HN 0.629 nan 8.290 nan 0.000 0.459 35 T N 0.063 114.562 114.554 -0.091 0.000 2.865 35 T HA 0.765 5.115 4.350 -0.000 0.000 0.294 35 T C -2.278 172.288 174.700 -0.224 0.000 1.119 35 T CA -0.308 61.782 62.100 -0.016 0.000 1.007 35 T CB 1.217 70.149 68.868 0.105 0.000 1.225 35 T HN 0.588 nan 8.240 nan 0.000 0.515 36 W N 1.669 122.980 121.300 0.018 0.000 2.739 36 W HA 0.694 5.354 4.660 -0.000 0.000 0.331 36 W C -1.248 175.289 176.519 0.030 0.000 1.049 36 W CA -0.600 56.780 57.345 0.059 0.000 1.234 36 W CB 2.115 31.643 29.460 0.113 0.000 1.404 36 W HN 0.469 nan 8.180 nan 0.000 0.477 37 V N 4.166 124.302 119.914 0.369 0.000 2.638 37 V HA 0.592 4.712 4.120 -0.000 0.000 0.306 37 V C -0.199 176.121 176.094 0.375 0.000 1.052 37 V CA -1.287 61.221 62.300 0.347 0.000 0.885 37 V CB 1.593 33.669 31.823 0.422 0.000 0.999 37 V HN 0.596 nan 8.190 nan 0.000 0.424 38 R N 3.194 123.774 120.500 0.134 0.000 2.787 38 R HA 0.844 5.183 4.340 -0.000 0.000 0.271 38 R C -0.919 175.387 176.300 0.010 0.000 0.993 38 R CA -0.881 55.133 56.100 -0.143 0.000 0.993 38 R CB 2.269 32.128 30.300 -0.735 0.000 1.155 38 R HN 0.677 nan 8.270 nan 0.000 0.486 39 Q N 1.700 121.472 119.800 -0.047 0.000 2.309 39 Q HA 0.404 4.744 4.340 -0.000 0.000 0.254 39 Q C -1.578 174.420 176.000 -0.003 0.000 0.938 39 Q CA -0.554 55.275 55.803 0.044 0.000 0.789 39 Q CB 2.188 31.038 28.738 0.188 0.000 1.313 39 Q HN 0.874 nan 8.270 nan 0.000 0.438 40 A N 4.911 127.733 122.820 0.005 0.000 2.407 40 A HA 0.511 4.831 4.320 -0.000 0.000 0.248 40 A C -2.298 175.305 177.584 0.031 0.000 1.082 40 A CA -1.063 50.984 52.037 0.016 0.000 0.785 40 A CB -0.142 18.870 19.000 0.019 0.000 1.020 40 A HN 0.582 nan 8.150 nan 0.000 0.489 41 P HA 0.086 nan 4.420 nan 0.000 0.259 41 P C 1.019 178.342 177.300 0.038 0.000 1.163 41 P CA 2.259 65.384 63.100 0.042 0.000 0.760 41 P CB 0.263 31.990 31.700 0.045 0.000 0.762 42 G N 1.444 110.270 108.800 0.042 0.000 2.187 42 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.261 42 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.261 42 G C 0.209 175.129 174.900 0.032 0.000 1.000 42 G CA 0.244 45.366 45.100 0.037 0.000 0.718 42 G HN 0.498 nan 8.290 nan 0.000 0.519 43 K N -0.482 119.939 120.400 0.036 0.000 2.331 43 K HA 0.734 5.054 4.320 -0.000 0.000 0.238 43 K C 0.976 177.601 176.600 0.042 0.000 1.058 43 K CA -0.175 56.133 56.287 0.034 0.000 0.871 43 K CB 0.622 33.142 32.500 0.032 0.000 1.292 43 K HN 0.306 nan 8.250 nan 0.000 0.470 44 G N 0.109 108.934 108.800 0.043 0.000 2.535 44 G HA2 0.422 4.381 3.960 -0.000 0.000 0.282 44 G HA3 0.422 4.381 3.960 -0.000 0.000 0.282 44 G C -0.420 174.529 174.900 0.081 0.000 1.350 44 G CA -0.718 44.412 45.100 0.051 0.000 1.039 44 G HN 0.284 nan 8.290 nan 0.000 0.509 45 L N 0.343 121.625 121.223 0.099 0.000 2.265 45 L HA 0.379 4.718 4.340 -0.000 0.000 0.288 45 L C 0.306 177.289 176.870 0.187 0.000 1.058 45 L CA -0.250 54.692 54.840 0.170 0.000 0.809 45 L CB 1.181 43.352 42.059 0.187 0.000 1.179 45 L HN 0.580 nan 8.230 nan 0.000 0.429 46 E N 3.343 123.656 120.200 0.190 0.000 2.158 46 E HA 0.137 4.487 4.350 -0.000 0.000 0.271 46 E C -1.327 175.423 176.600 0.249 0.000 0.911 46 E CA -0.870 55.642 56.400 0.187 0.000 0.767 46 E CB 1.403 31.164 29.700 0.102 0.000 1.120 46 E HN 0.493 nan 8.360 nan 0.000 0.405 47 W N 5.577 126.942 121.300 0.109 0.000 2.216 47 W HA 0.206 4.866 4.660 -0.000 0.000 0.326 47 W C -0.463 176.131 176.519 0.125 0.000 1.319 47 W CA -0.128 57.288 57.345 0.118 0.000 1.213 47 W CB 0.944 30.454 29.460 0.084 0.000 1.171 47 W HN 0.393 nan 8.180 nan 0.000 0.557 48 V N 3.293 122.759 119.914 -0.746 0.000 2.784 48 V HA 0.267 4.387 4.120 -0.000 0.000 0.231 48 V C 0.659 176.032 176.094 -1.202 0.000 1.128 48 V CA 1.357 63.257 62.300 -0.666 0.000 1.178 48 V CB 0.036 31.822 31.823 -0.062 0.000 0.943 48 V HN 0.654 nan 8.190 nan 0.000 0.500 49 T N -1.047 113.030 114.554 -0.795 0.000 2.841 49 T HA 0.639 4.989 4.350 -0.000 0.000 0.296 49 T C -1.258 173.531 174.700 0.149 0.000 1.166 49 T CA -0.712 61.117 62.100 -0.452 0.000 1.007 49 T CB 2.438 71.133 68.868 -0.288 0.000 1.253 49 T HN 0.133 nan 8.240 nan 0.000 0.511 50 N N -0.256 118.650 118.700 0.343 0.000 2.260 50 N HA 0.786 5.526 4.740 -0.000 0.000 0.293 50 N C -1.148 174.587 175.510 0.375 0.000 1.058 50 N CA -0.707 52.636 53.050 0.488 0.000 0.824 50 N CB 2.318 41.195 38.487 0.650 0.000 1.551 50 N HN 0.903 nan 8.380 nan 0.000 0.475 51 I N 1.410 122.169 120.570 0.315 0.000 3.722 51 I HA 0.628 4.798 4.170 -0.000 0.000 0.285 51 I C -1.776 174.206 176.117 -0.225 0.000 1.140 51 I CA -2.147 59.211 61.300 0.097 0.000 1.178 51 I CB 2.695 40.731 38.000 0.060 0.000 1.359 51 I HN 0.340 nan 8.210 nan 0.000 0.456 52 P HA 0.104 nan 4.420 nan 0.000 0.229 52 P C -0.010 177.215 177.300 -0.125 0.000 1.160 52 P CA 0.817 63.794 63.100 -0.204 0.000 0.855 52 P CB 0.100 31.719 31.700 -0.135 0.000 0.898 53 D N -0.345 119.982 120.400 -0.121 0.000 2.340 53 D HA -0.033 4.606 4.640 -0.000 0.000 0.220 53 D C 0.783 177.049 176.300 -0.056 0.000 1.039 53 D CA -0.121 53.839 54.000 -0.066 0.000 0.866 53 D CB -0.676 40.097 40.800 -0.046 0.000 0.913 53 D HN 0.159 nan 8.370 nan 0.000 0.523 54 E N -1.031 119.120 120.200 -0.083 0.000 3.170 54 E HA -0.303 4.047 4.350 -0.000 0.000 0.284 54 E C 0.683 177.260 176.600 -0.038 0.000 0.967 54 E CA 1.190 57.560 56.400 -0.050 0.000 0.919 54 E CB -1.599 28.096 29.700 -0.009 0.000 1.469 54 E HN 0.512 nan 8.360 nan 0.000 0.444 55 T N -2.564 111.962 114.554 -0.047 0.000 3.113 55 T HA 0.092 4.442 4.350 -0.000 0.000 0.256 55 T C 0.505 175.180 174.700 -0.041 0.000 1.131 55 T CA 0.648 62.732 62.100 -0.027 0.000 1.074 55 T CB 0.135 68.996 68.868 -0.011 0.000 0.944 55 T HN 0.248 nan 8.240 nan 0.000 0.516 56 E N 0.359 120.518 120.200 -0.069 0.000 2.275 56 E HA 0.524 4.874 4.350 -0.000 0.000 0.270 56 E C -1.369 175.105 176.600 -0.209 0.000 0.882 56 E CA -0.782 55.523 56.400 -0.158 0.000 0.758 56 E CB 2.202 31.879 29.700 -0.038 0.000 1.195 56 E HN 0.249 nan 8.360 nan 0.000 0.419 57 K N 2.334 122.516 120.400 -0.363 0.000 2.427 57 K HA 0.530 4.850 4.320 -0.000 0.000 0.252 57 K C -1.377 174.980 176.600 -0.406 0.000 0.931 57 K CA -0.628 55.527 56.287 -0.221 0.000 0.793 57 K CB 1.573 34.118 32.500 0.075 0.000 1.211 57 K HN 0.245 nan 8.250 nan 0.000 0.426 58 F N 1.847 121.799 119.950 0.002 0.000 2.540 58 F HA 0.473 5.000 4.527 -0.000 0.000 0.317 58 F C -0.753 174.951 175.800 -0.160 0.000 1.104 58 F CA -0.687 57.414 58.000 0.168 0.000 0.913 58 F CB 1.281 40.502 39.000 0.367 0.000 1.170 58 F HN 0.344 nan 8.300 nan 0.000 0.450 59 Y N -0.218 120.287 120.300 0.341 0.000 2.512 59 Y HA 0.494 5.044 4.550 -0.000 0.000 0.348 59 Y C 0.076 176.004 175.900 0.047 0.000 0.990 59 Y CA -1.661 56.449 58.100 0.017 0.000 1.033 59 Y CB 1.875 40.343 38.460 0.013 0.000 1.259 59 Y HN 0.555 nan 8.280 nan 0.000 0.461 60 S N 0.446 116.099 115.700 -0.078 0.000 2.585 60 S HA 0.083 4.553 4.470 -0.000 0.000 0.273 60 S C 0.556 175.217 174.600 0.101 0.000 1.339 60 S CA -0.508 57.771 58.200 0.132 0.000 1.028 60 S CB 0.826 64.040 63.200 0.022 0.000 0.906 60 S HN 0.705 nan 8.310 nan 0.000 0.528 61 D N 1.921 122.397 120.400 0.128 0.000 2.133 61 D HA -0.132 4.508 4.640 -0.000 0.000 0.195 61 D C 1.961 178.259 176.300 -0.004 0.000 0.997 61 D CA 1.638 55.678 54.000 0.068 0.000 0.840 61 D CB -0.568 40.273 40.800 0.069 0.000 0.947 61 D HN 0.630 nan 8.370 nan 0.000 0.452 62 S N -0.198 115.490 115.700 -0.020 0.000 2.407 62 S HA -0.175 4.295 4.470 -0.000 0.000 0.235 62 S C 1.940 176.430 174.600 -0.185 0.000 1.036 62 S CA 1.751 59.905 58.200 -0.077 0.000 1.013 62 S CB 0.057 63.216 63.200 -0.068 0.000 0.820 62 S HN 0.295 nan 8.310 nan 0.000 0.476 63 V N -2.131 117.630 119.914 -0.255 0.000 3.604 63 V HA 0.459 4.579 4.120 -0.000 0.000 0.277 63 V C 0.535 176.481 176.094 -0.248 0.000 1.399 63 V CA -0.287 61.725 62.300 -0.481 0.000 1.034 63 V CB -0.452 30.737 31.823 -1.056 0.000 0.824 63 V HN 0.195 nan 8.190 nan 0.000 0.439 64 K N 1.272 121.614 120.400 -0.096 0.000 2.550 64 K HA 0.345 4.665 4.320 -0.000 0.000 0.280 64 K C 1.369 177.877 176.600 -0.154 0.000 0.987 64 K CA 1.675 57.894 56.287 -0.114 0.000 1.048 64 K CB 0.122 32.620 32.500 -0.003 0.000 0.879 64 K HN 0.788 nan 8.250 nan 0.000 0.491 65 G N 3.681 112.337 108.800 -0.240 0.000 2.420 65 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.221 65 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.221 65 G C 1.009 175.863 174.900 -0.076 0.000 1.117 65 G CA 0.368 45.382 45.100 -0.143 0.000 0.657 65 G HN 0.668 nan 8.290 nan 0.000 0.512 66 R N -0.632 119.866 120.500 -0.003 0.000 2.105 66 R HA 0.368 4.708 4.340 -0.000 0.000 0.214 66 R C 0.545 177.012 176.300 0.278 0.000 1.091 66 R CA 0.515 56.693 56.100 0.129 0.000 1.007 66 R CB 0.041 30.454 30.300 0.189 0.000 0.912 66 R HN 0.287 nan 8.270 nan 0.000 0.450 67 F N 1.608 121.510 119.950 -0.080 0.000 2.379 67 F HA 0.280 4.807 4.527 -0.000 0.000 0.332 67 F C 0.427 176.230 175.800 0.005 0.000 1.096 67 F CA -0.949 57.040 58.000 -0.017 0.000 1.105 67 F CB 1.534 40.580 39.000 0.077 0.000 1.189 67 F HN -0.121 nan 8.300 nan 0.000 0.515 68 T N 0.344 115.048 114.554 0.249 0.000 3.011 68 T HA 0.605 4.954 4.350 -0.000 0.000 0.303 68 T C -0.875 174.004 174.700 0.298 0.000 0.997 68 T CA -0.869 61.409 62.100 0.297 0.000 1.007 68 T CB 0.684 69.609 68.868 0.095 0.000 1.017 68 T HN 0.297 nan 8.240 nan 0.000 0.443 69 V N 2.148 122.303 119.914 0.401 0.000 2.686 69 V HA 0.875 4.995 4.120 -0.000 0.000 0.295 69 V C 0.422 176.654 176.094 0.229 0.000 1.057 69 V CA -0.688 61.765 62.300 0.255 0.000 1.012 69 V CB 0.925 32.853 31.823 0.174 0.000 1.006 69 V HN 1.230 nan 8.190 nan 0.000 0.477 70 S N 3.246 119.101 115.700 0.258 0.000 2.570 70 S HA 0.869 5.339 4.470 -0.000 0.000 0.270 70 S C -0.928 173.831 174.600 0.265 0.000 1.149 70 S CA -1.250 57.094 58.200 0.240 0.000 0.837 70 S CB 2.588 65.937 63.200 0.247 0.000 1.124 70 S HN 1.061 nan 8.310 nan 0.000 0.465 71 R N -0.085 120.532 120.500 0.195 0.000 2.817 71 R HA 0.751 5.091 4.340 -0.000 0.000 0.268 71 R C -1.994 174.391 176.300 0.141 0.000 1.027 71 R CA -0.809 55.355 56.100 0.107 0.000 0.928 71 R CB 1.232 31.542 30.300 0.017 0.000 1.228 71 R HN 0.590 nan 8.270 nan 0.000 0.469 72 D N 0.291 120.739 120.400 0.079 0.000 2.621 72 D HA 0.161 4.801 4.640 -0.000 0.000 0.274 72 D C -0.247 176.059 176.300 0.011 0.000 1.215 72 D CA -0.388 53.667 54.000 0.092 0.000 0.810 72 D CB 0.502 41.415 40.800 0.189 0.000 1.248 72 D HN 0.527 nan 8.370 nan 0.000 0.517 73 N N 1.008 119.701 118.700 -0.011 0.000 2.182 73 N HA -0.228 4.512 4.740 -0.000 0.000 0.192 73 N C 1.646 177.130 175.510 -0.044 0.000 1.007 73 N CA 1.335 54.361 53.050 -0.041 0.000 0.873 73 N CB 0.107 38.573 38.487 -0.034 0.000 0.998 73 N HN 0.490 nan 8.380 nan 0.000 0.436 74 A N 1.571 124.380 122.820 -0.019 0.000 1.858 74 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 74 A C 1.999 179.569 177.584 -0.023 0.000 1.190 74 A CA 1.145 53.172 52.037 -0.017 0.000 0.617 74 A CB -0.296 18.704 19.000 -0.000 0.000 0.827 74 A HN 0.266 nan 8.150 nan 0.000 0.443 75 R N -0.919 119.578 120.500 -0.006 0.000 2.391 75 R HA 0.115 4.455 4.340 -0.000 0.000 0.249 75 R C -0.317 175.952 176.300 -0.051 0.000 0.957 75 R CA 0.163 56.260 56.100 -0.005 0.000 1.093 75 R CB -0.251 30.079 30.300 0.051 0.000 1.156 75 R HN 0.514 nan 8.270 nan 0.000 0.526 76 N N 0.956 119.599 118.700 -0.095 0.000 2.705 76 N HA -0.164 4.575 4.740 -0.000 0.000 0.255 76 N C -1.463 173.935 175.510 -0.187 0.000 1.008 76 N CA 0.937 53.885 53.050 -0.170 0.000 0.742 76 N CB -0.619 37.736 38.487 -0.220 0.000 0.906 76 N HN 0.123 nan 8.380 nan 0.000 0.541 77 S N -0.138 115.441 115.700 -0.200 0.000 2.526 77 S HA 0.721 5.191 4.470 -0.000 0.000 0.293 77 S C -0.704 173.553 174.600 -0.571 0.000 1.092 77 S CA -0.752 57.205 58.200 -0.404 0.000 0.980 77 S CB 2.413 65.356 63.200 -0.427 0.000 1.048 77 S HN 0.311 nan 8.310 nan 0.000 0.483 78 L N 2.736 123.575 121.223 -0.639 0.000 2.342 78 L HA 0.827 5.166 4.340 -0.000 0.000 0.271 78 L C -1.926 174.647 176.870 -0.495 0.000 1.008 78 L CA -0.281 54.332 54.840 -0.378 0.000 0.818 78 L CB 0.933 42.873 42.059 -0.199 0.000 1.296 78 L HN 0.588 nan 8.230 nan 0.000 0.427 79 F N 2.250 122.398 119.950 0.329 0.000 2.588 79 F HA 0.477 5.004 4.527 -0.000 0.000 0.310 79 F C -0.360 175.544 175.800 0.174 0.000 1.082 79 F CA -0.801 57.355 58.000 0.260 0.000 0.929 79 F CB 1.846 40.907 39.000 0.101 0.000 1.254 79 F HN 0.439 nan 8.300 nan 0.000 0.455 80 N N 1.054 119.778 118.700 0.040 0.000 2.573 80 N HA 0.312 5.052 4.740 -0.000 0.000 0.262 80 N C -1.384 173.900 175.510 -0.375 0.000 1.029 80 N CA -0.053 52.766 53.050 -0.384 0.000 0.882 80 N CB 1.455 39.144 38.487 -1.329 0.000 1.204 80 N HN 0.510 nan 8.380 nan 0.000 0.519 81 S N 2.351 117.912 115.700 -0.232 0.000 2.578 81 S HA 0.604 5.074 4.470 -0.000 0.000 0.283 81 S C -0.894 173.459 174.600 -0.413 0.000 1.195 81 S CA -0.246 57.790 58.200 -0.273 0.000 1.050 81 S CB 0.760 63.873 63.200 -0.146 0.000 1.012 81 S HN 0.595 nan 8.310 nan 0.000 0.511 82 Q N 1.687 121.513 119.800 0.044 0.000 2.320 82 Q HA 0.455 4.795 4.340 -0.000 0.000 0.272 82 Q C -1.533 174.503 176.000 0.061 0.000 1.023 82 Q CA -0.378 55.464 55.803 0.066 0.000 0.855 82 Q CB 1.600 30.349 28.738 0.018 0.000 1.367 82 Q HN 0.733 nan 8.270 nan 0.000 0.406 83 R N 1.312 121.863 120.500 0.086 0.000 2.778 83 R HA 0.454 4.794 4.340 -0.000 0.000 0.277 83 R C 0.993 177.328 176.300 0.059 0.000 0.977 83 R CA -0.477 55.657 56.100 0.056 0.000 0.950 83 R CB 1.319 31.648 30.300 0.048 0.000 1.165 83 R HN 0.528 nan 8.270 nan 0.000 0.474 84 V N -0.055 119.879 119.914 0.034 0.000 2.282 84 V HA -0.288 3.832 4.120 -0.000 0.000 0.249 84 V C 1.909 178.032 176.094 0.048 0.000 1.057 84 V CA 1.853 64.171 62.300 0.031 0.000 1.032 84 V CB -0.737 31.090 31.823 0.006 0.000 0.645 84 V HN 0.855 nan 8.190 nan 0.000 0.447 85 E N 0.790 121.014 120.200 0.041 0.000 2.393 85 E HA -0.267 4.083 4.350 -0.000 0.000 0.201 85 E C 1.339 177.986 176.600 0.078 0.000 1.025 85 E CA 1.557 57.983 56.400 0.043 0.000 0.856 85 E CB -0.789 28.925 29.700 0.024 0.000 0.771 85 E HN 0.677 nan 8.360 nan 0.000 0.526 86 D N 1.188 121.664 120.400 0.126 0.000 2.355 86 D HA -0.004 4.636 4.640 -0.000 0.000 0.218 86 D C -0.001 176.474 176.300 0.291 0.000 1.004 86 D CA 0.394 54.541 54.000 0.244 0.000 0.880 86 D CB 0.001 40.998 40.800 0.328 0.000 0.911 86 D HN 0.060 nan 8.370 nan 0.000 0.528 87 T N 1.471 116.132 114.554 0.178 0.000 2.853 87 T HA 0.445 4.795 4.350 -0.000 0.000 0.298 87 T C 0.311 175.099 174.700 0.145 0.000 0.978 87 T CA 0.067 62.267 62.100 0.168 0.000 1.152 87 T CB 1.000 69.928 68.868 0.100 0.000 0.914 87 T HN 0.190 nan 8.240 nan 0.000 0.539 88 A N 3.164 126.093 122.820 0.181 0.000 2.343 88 A HA 0.589 4.909 4.320 -0.000 0.000 0.296 88 A C -0.537 177.090 177.584 0.071 0.000 1.020 88 A CA -0.983 51.082 52.037 0.046 0.000 0.579 88 A CB 0.510 19.443 19.000 -0.111 0.000 1.441 88 A HN 0.546 nan 8.150 nan 0.000 0.552 89 T N 1.193 115.701 114.554 -0.076 0.000 2.767 89 T HA 0.591 4.941 4.350 -0.000 0.000 0.284 89 T C -1.361 173.185 174.700 -0.256 0.000 0.973 89 T CA 0.433 62.466 62.100 -0.113 0.000 0.996 89 T CB -0.001 68.701 68.868 -0.276 0.000 0.927 89 T HN 0.332 nan 8.240 nan 0.000 0.456 90 Y N 2.730 122.979 120.300 -0.085 0.000 2.341 90 Y HA 0.440 4.990 4.550 -0.000 0.000 0.340 90 Y C -0.341 175.688 175.900 0.216 0.000 0.997 90 Y CA -0.881 57.293 58.100 0.123 0.000 1.149 90 Y CB 0.594 39.135 38.460 0.135 0.000 1.171 90 Y HN 0.550 nan 8.280 nan 0.000 0.494 91 Y N 2.057 122.668 120.300 0.517 0.000 2.377 91 Y HA 0.513 5.063 4.550 -0.000 0.000 0.339 91 Y C 0.054 176.060 175.900 0.177 0.000 1.011 91 Y CA -1.574 56.762 58.100 0.393 0.000 1.093 91 Y CB 1.294 40.056 38.460 0.503 0.000 1.201 91 Y HN 0.690 nan 8.280 nan 0.000 0.455 92 c N 1.146 119.713 118.600 -0.056 0.000 2.382 92 c HA 1.024 5.594 4.570 -0.000 0.000 0.327 92 c C -0.060 173.802 174.090 -0.380 0.000 1.250 92 c CA -0.742 55.165 56.329 -0.703 0.000 1.707 92 c CB 0.038 41.721 42.510 -1.379 0.000 2.272 92 c HN 1.019 nan 8.230 nan 0.000 0.506 93 A N 3.265 125.801 122.820 -0.474 0.000 2.515 93 A HA 0.850 5.170 4.320 -0.000 0.000 0.296 93 A C -0.617 176.758 177.584 -0.347 0.000 1.094 93 A CA -0.795 50.958 52.037 -0.473 0.000 0.718 93 A CB 1.138 19.525 19.000 -1.022 0.000 1.307 93 A HN 1.010 nan 8.150 nan 0.000 0.408 94 R N 1.014 121.337 120.500 -0.294 0.000 2.298 94 R HA 0.463 4.803 4.340 -0.000 0.000 0.310 94 R C -1.058 175.105 176.300 -0.229 0.000 1.068 94 R CA -0.263 55.667 56.100 -0.282 0.000 0.957 94 R CB 0.530 30.479 30.300 -0.585 0.000 1.003 94 R HN 0.492 nan 8.270 nan 0.000 0.454 95 V N 5.257 125.117 119.914 -0.090 0.000 2.439 95 V HA -0.001 4.118 4.120 -0.000 0.000 0.271 95 V C 0.850 176.939 176.094 -0.008 0.000 1.040 95 V CA -0.157 62.121 62.300 -0.037 0.000 1.002 95 V CB 0.737 32.601 31.823 0.068 0.000 1.000 95 V HN 0.998 nan 8.190 nan 0.000 0.477 96 S N 3.445 119.112 115.700 -0.055 0.000 2.572 96 S HA -0.021 4.449 4.470 -0.000 0.000 0.262 96 S C 0.641 175.192 174.600 -0.083 0.000 1.375 96 S CA 0.467 58.602 58.200 -0.109 0.000 0.996 96 S CB 0.490 63.663 63.200 -0.045 0.000 0.892 96 S HN 0.944 nan 8.310 nan 0.000 0.562 97 D N -0.551 119.702 120.400 -0.245 0.000 2.501 97 D HA 0.204 4.843 4.640 -0.000 0.000 0.224 97 D C -0.100 176.164 176.300 -0.059 0.000 1.202 97 D CA -0.470 53.459 54.000 -0.118 0.000 0.829 97 D CB -0.430 40.323 40.800 -0.078 0.000 1.023 97 D HN 0.386 nan 8.370 nan 0.000 0.499 98 F N -1.934 118.017 119.950 0.001 0.000 2.654 98 F HA 0.761 5.288 4.527 -0.000 0.000 0.334 98 F C 1.539 177.317 175.800 -0.036 0.000 1.078 98 F CA -1.357 56.634 58.000 -0.014 0.000 0.986 98 F CB 0.718 39.714 39.000 -0.005 0.000 1.362 98 F HN -0.031 nan 8.300 nan 0.000 0.498 99 G N 0.480 109.392 108.800 0.187 0.000 4.637 99 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.359 99 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.359 99 G C -1.778 173.134 174.900 0.021 0.000 1.577 99 G CA 0.533 45.649 45.100 0.028 0.000 1.463 99 G HN 0.838 nan 8.290 nan 0.000 0.849 100 P HA 0.442 nan 4.420 nan 0.000 0.278 100 P C -0.396 176.875 177.300 -0.048 0.000 1.266 100 P CA 0.728 63.729 63.100 -0.164 0.000 0.807 100 P CB 1.125 32.516 31.700 -0.517 0.000 1.094 101 D N -1.765 118.576 120.400 -0.098 0.000 2.473 101 D HA 0.147 4.787 4.640 -0.000 0.000 0.242 101 D C -0.365 175.722 176.300 -0.355 0.000 1.106 101 D CA 0.312 54.230 54.000 -0.137 0.000 0.854 101 D CB -0.241 40.486 40.800 -0.122 0.000 1.192 101 D HN 0.203 nan 8.370 nan 0.000 0.503 102 F N 0.282 120.165 119.950 -0.113 0.000 2.562 102 F HA 0.496 5.023 4.527 -0.000 0.000 0.319 102 F C -1.186 174.588 175.800 -0.043 0.000 1.154 102 F CA -1.089 56.885 58.000 -0.043 0.000 0.931 102 F CB 1.556 40.428 39.000 -0.214 0.000 1.198 102 F HN -0.257 nan 8.300 nan 0.000 0.444 103 W N 1.951 123.252 121.300 0.003 0.000 2.606 103 W HA 0.698 5.357 4.660 -0.000 0.000 0.332 103 W C 0.471 177.007 176.519 0.030 0.000 1.052 103 W CA -1.172 56.152 57.345 -0.036 0.000 1.223 103 W CB 1.271 30.626 29.460 -0.174 0.000 1.383 103 W HN 0.656 nan 8.180 nan 0.000 0.524 104 G N 0.552 109.521 108.800 0.282 0.000 2.588 104 G HA2 0.119 4.079 3.960 -0.000 0.000 0.278 104 G HA3 0.119 4.079 3.960 -0.000 0.000 0.278 104 G C 0.235 175.348 174.900 0.356 0.000 1.307 104 G CA -0.472 44.777 45.100 0.248 0.000 1.016 104 G HN 0.589 nan 8.290 nan 0.000 0.503 105 Q N -0.343 119.640 119.800 0.305 0.000 2.403 105 Q HA 0.240 4.580 4.340 -0.000 0.000 0.203 105 Q C 1.195 177.459 176.000 0.439 0.000 0.932 105 Q CA 0.472 56.488 55.803 0.354 0.000 0.945 105 Q CB 0.201 29.068 28.738 0.216 0.000 1.045 105 Q HN 0.978 nan 8.270 nan 0.000 0.511 106 G N 1.026 110.073 108.800 0.413 0.000 2.755 106 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.686 106 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.686 106 G C -0.620 174.342 174.900 0.104 0.000 1.427 106 G CA -0.124 45.055 45.100 0.131 0.000 0.873 106 G HN 0.129 nan 8.290 nan 0.000 0.580 107 T N 0.006 114.627 114.554 0.112 0.000 2.876 107 T HA 0.588 4.938 4.350 -0.000 0.000 0.289 107 T C -0.274 174.487 174.700 0.102 0.000 1.014 107 T CA -0.363 61.807 62.100 0.116 0.000 0.986 107 T CB 1.270 70.228 68.868 0.151 0.000 1.021 107 T HN 1.563 nan 8.240 nan 0.000 0.458 108 L N 5.748 127.018 121.223 0.078 0.000 2.326 108 L HA 0.765 5.105 4.340 -0.000 0.000 0.278 108 L C -1.101 175.828 176.870 0.098 0.000 1.092 108 L CA -0.037 54.857 54.840 0.090 0.000 0.810 108 L CB 1.112 43.212 42.059 0.068 0.000 1.153 108 L HN 0.471 nan 8.230 nan 0.000 0.439 109 V N 4.297 124.300 119.914 0.148 0.000 2.525 109 V HA 0.537 4.657 4.120 -0.000 0.000 0.299 109 V C -0.329 175.840 176.094 0.125 0.000 1.034 109 V CA -0.454 61.907 62.300 0.103 0.000 0.863 109 V CB 1.787 33.630 31.823 0.035 0.000 0.999 109 V HN 0.878 nan 8.190 nan 0.000 0.423 110 S N 3.355 119.109 115.700 0.090 0.000 2.482 110 S HA 0.726 5.196 4.470 -0.000 0.000 0.303 110 S C -0.555 174.088 174.600 0.073 0.000 1.091 110 S CA -0.546 57.713 58.200 0.099 0.000 1.057 110 S CB 1.918 65.194 63.200 0.127 0.000 1.031 110 S HN 0.456 nan 8.310 nan 0.000 0.485 111 V N 3.991 123.944 119.914 0.066 0.000 2.349 111 V HA 0.693 4.813 4.120 -0.000 0.000 0.284 111 V C -0.086 176.017 176.094 0.015 0.000 1.014 111 V CA -0.370 61.953 62.300 0.038 0.000 0.826 111 V CB 0.923 32.774 31.823 0.047 0.000 1.009 111 V HN 1.101 nan 8.190 nan 0.000 0.431 112 T N 0.810 115.359 114.554 -0.010 0.000 2.711 112 T HA 0.395 4.745 4.350 -0.000 0.000 0.302 112 T C 0.182 174.826 174.700 -0.093 0.000 1.373 112 T CA -0.385 61.677 62.100 -0.064 0.000 1.000 112 T CB 1.873 70.674 68.868 -0.112 0.000 1.483 112 T HN 0.188 nan 8.240 nan 0.000 0.499 113 S N -0.324 115.291 115.700 -0.142 0.000 2.603 113 S HA 0.536 5.006 4.470 -0.000 0.000 0.232 113 S C 0.983 175.447 174.600 -0.227 0.000 1.016 113 S CA -0.046 58.075 58.200 -0.133 0.000 0.976 113 S CB 0.180 63.324 63.200 -0.093 0.000 0.921 113 S HN 1.123 nan 8.310 nan 0.000 0.516 114 A N 1.722 124.294 122.820 -0.414 0.000 2.561 114 A HA 0.386 4.706 4.320 -0.000 0.000 0.251 114 A C 1.029 178.204 177.584 -0.681 0.000 1.062 114 A CA 0.196 51.748 52.037 -0.808 0.000 0.761 114 A CB 0.084 18.013 19.000 -1.785 0.000 0.986 114 A HN 0.298 nan 8.150 nan 0.000 0.510 115 S N 0.936 116.442 115.700 -0.324 0.000 2.696 115 S HA 0.321 4.791 4.470 -0.000 0.000 0.172 115 S C 0.373 175.106 174.600 0.221 0.000 0.767 115 S CA 0.913 59.093 58.200 -0.033 0.000 0.856 115 S CB 0.372 63.572 63.200 0.001 0.000 0.782 115 S HN 0.820 nan 8.310 nan 0.000 0.582 116 T N 1.799 116.493 114.554 0.233 0.000 3.670 116 T HA 0.221 4.571 4.350 -0.000 0.000 0.238 116 T C -0.879 173.986 174.700 0.275 0.000 0.793 116 T CA -0.459 61.845 62.100 0.340 0.000 1.523 116 T CB 0.710 69.700 68.868 0.204 0.000 0.854 116 T HN 0.092 nan 8.240 nan 0.000 0.591 117 K N 1.041 121.628 120.400 0.312 0.000 2.090 117 K HA 0.710 5.030 4.320 -0.000 0.000 0.250 117 K C 0.600 177.390 176.600 0.317 0.000 1.004 117 K CA -0.340 56.089 56.287 0.236 0.000 0.919 117 K CB 0.955 33.562 32.500 0.178 0.000 1.045 117 K HN 0.504 nan 8.250 nan 0.000 0.471 118 G N 1.884 110.820 108.800 0.226 0.000 2.461 118 G HA2 0.427 4.387 3.960 -0.000 0.000 0.329 118 G HA3 0.427 4.387 3.960 -0.000 0.000 0.329 118 G C -2.597 172.368 174.900 0.108 0.000 1.170 118 G CA -1.308 43.935 45.100 0.238 0.000 0.935 118 G HN 0.448 nan 8.290 nan 0.000 0.492 119 P HA 0.257 nan 4.420 nan 0.000 0.279 119 P C -0.480 176.754 177.300 -0.111 0.000 1.239 119 P CA -0.228 62.831 63.100 -0.068 0.000 0.789 119 P CB 1.587 33.131 31.700 -0.260 0.000 0.933 120 S N 1.143 116.749 115.700 -0.157 0.000 2.508 120 S HA 0.402 4.872 4.470 -0.000 0.000 0.284 120 S C -0.080 174.184 174.600 -0.560 0.000 1.192 120 S CA -0.586 57.389 58.200 -0.375 0.000 1.070 120 S CB 0.854 63.807 63.200 -0.412 0.000 1.004 120 S HN 0.229 nan 8.310 nan 0.000 0.493 121 V N 4.650 124.186 119.914 -0.630 0.000 2.349 121 V HA 0.466 4.586 4.120 -0.000 0.000 0.284 121 V C -1.144 174.666 176.094 -0.473 0.000 1.014 121 V CA -0.576 61.447 62.300 -0.462 0.000 0.826 121 V CB 0.167 31.837 31.823 -0.255 0.000 1.009 121 V HN 0.711 nan 8.190 nan 0.000 0.431 122 F N 6.178 126.135 119.950 0.012 0.000 2.432 122 F HA 0.661 5.188 4.527 -0.000 0.000 0.329 122 F C -1.939 173.879 175.800 0.030 0.000 1.076 122 F CA -2.973 55.038 58.000 0.019 0.000 1.018 122 F CB 1.371 40.383 39.000 0.021 0.000 1.201 122 F HN 0.259 nan 8.300 nan 0.000 0.489 123 P HA 0.279 nan 4.420 nan 0.000 0.279 123 P C -1.112 176.274 177.300 0.144 0.000 1.239 123 P CA -0.152 63.047 63.100 0.164 0.000 0.789 123 P CB 1.472 33.256 31.700 0.139 0.000 0.933 124 L N 2.584 123.887 121.223 0.133 0.000 2.298 124 L HA 0.725 5.065 4.340 -0.000 0.000 0.284 124 L C 0.141 177.050 176.870 0.065 0.000 1.013 124 L CA -0.461 54.432 54.840 0.088 0.000 0.824 124 L CB 1.470 43.578 42.059 0.081 0.000 1.221 124 L HN 0.493 nan 8.230 nan 0.000 0.418 125 A N 4.930 127.774 122.820 0.041 0.000 2.594 125 A HA 0.904 5.224 4.320 -0.000 0.000 0.295 125 A C -2.702 174.888 177.584 0.009 0.000 1.071 125 A CA -0.906 51.146 52.037 0.025 0.000 0.685 125 A CB 1.557 20.581 19.000 0.040 0.000 1.285 125 A HN 0.485 nan 8.150 nan 0.000 0.405 126 P HA 0.460 nan 4.420 nan 0.000 0.278 126 P C 0.637 177.936 177.300 -0.000 0.000 1.258 126 P CA -0.469 62.628 63.100 -0.005 0.000 0.811 126 P CB 0.810 32.503 31.700 -0.012 0.000 1.063 127 C N 0.267 119.565 119.300 -0.003 0.000 6.442 127 C HA -0.049 4.411 4.460 -0.000 0.000 0.290 127 C C 2.594 177.585 174.990 0.001 0.000 1.204 127 C CA 1.348 60.365 59.018 -0.001 0.000 1.939 127 C CB -1.385 26.352 27.740 -0.004 0.000 1.927 127 C HN 0.707 nan 8.230 nan 0.000 0.361 128 S N -1.802 113.898 115.700 -0.000 0.000 2.631 128 S HA 0.089 4.559 4.470 -0.000 0.000 0.246 128 S C 1.720 176.320 174.600 -0.000 0.000 1.068 128 S CA -0.314 57.886 58.200 0.001 0.000 0.995 128 S CB -0.140 63.061 63.200 0.002 0.000 0.944 128 S HN 0.498 nan 8.310 nan 0.000 0.529 129 R N 2.008 122.506 120.500 -0.003 0.000 2.064 129 R HA 0.112 4.452 4.340 -0.000 0.000 0.228 129 R C 0.760 177.057 176.300 -0.005 0.000 1.144 129 R CA 1.186 57.284 56.100 -0.004 0.000 0.932 129 R CB -0.375 29.922 30.300 -0.005 0.000 0.833 129 R HN 0.252 nan 8.270 nan 0.000 0.429 134 S N 0.951 116.651 115.700 -0.000 0.000 2.573 134 S HA 0.415 4.885 4.470 -0.000 0.000 0.244 134 S C 0.191 174.790 174.600 -0.001 0.000 0.984 134 S CA -0.531 57.670 58.200 0.001 0.000 1.001 134 S CB 0.312 63.513 63.200 0.002 0.000 0.788 134 S HN 0.423 nan 8.310 nan 0.000 0.456 135 E N 1.288 121.485 120.200 -0.004 0.000 2.790 135 E HA 0.324 4.674 4.350 -0.000 0.000 0.256 135 E C 0.794 177.391 176.600 -0.004 0.000 1.246 135 E CA 0.004 56.400 56.400 -0.006 0.000 1.041 135 E CB 0.794 30.487 29.700 -0.011 0.000 1.272 135 E HN 0.413 nan 8.360 nan 0.000 0.603 136 S N -1.228 114.469 115.700 -0.005 0.000 2.486 136 S HA 0.042 4.511 4.470 -0.000 0.000 0.220 136 S C 0.565 175.160 174.600 -0.008 0.000 1.011 136 S CA 0.049 58.247 58.200 -0.003 0.000 0.921 136 S CB 0.388 63.586 63.200 -0.002 0.000 0.785 136 S HN 0.340 nan 8.310 nan 0.000 0.517 137 T N 1.674 116.218 114.554 -0.017 0.000 3.337 137 T HA 0.649 4.999 4.350 -0.000 0.000 0.321 137 T C -0.201 174.473 174.700 -0.043 0.000 0.852 137 T CA -0.294 61.787 62.100 -0.031 0.000 1.242 137 T CB 0.889 69.739 68.868 -0.030 0.000 0.979 137 T HN 0.508 nan 8.240 nan 0.000 0.508 138 A N 2.162 124.951 122.820 -0.051 0.000 2.275 138 A HA 0.986 5.306 4.320 -0.000 0.000 0.282 138 A C 0.393 177.921 177.584 -0.093 0.000 1.275 138 A CA -0.477 51.526 52.037 -0.056 0.000 0.842 138 A CB 0.273 19.247 19.000 -0.044 0.000 1.280 138 A HN 0.959 nan 8.150 nan 0.000 0.508 139 A N -1.041 121.724 122.820 -0.092 0.000 2.374 139 A HA 0.725 5.045 4.320 -0.000 0.000 0.317 139 A C -0.830 176.675 177.584 -0.131 0.000 1.094 139 A CA -0.465 51.494 52.037 -0.130 0.000 0.765 139 A CB 0.838 19.785 19.000 -0.089 0.000 1.268 139 A HN 0.729 nan 8.150 nan 0.000 0.438 140 L N 0.880 121.983 121.223 -0.200 0.000 2.354 140 L HA 0.889 5.229 4.340 -0.000 0.000 0.264 140 L C 0.451 177.277 176.870 -0.072 0.000 1.008 140 L CA -0.616 54.149 54.840 -0.125 0.000 0.819 140 L CB 2.580 44.526 42.059 -0.188 0.000 1.339 140 L HN 0.978 nan 8.230 nan 0.000 0.420 141 G N -0.022 108.862 108.800 0.140 0.000 2.600 141 G HA2 0.533 4.492 3.960 -0.000 0.000 0.293 141 G HA3 0.533 4.492 3.960 -0.000 0.000 0.293 141 G C -2.168 172.958 174.900 0.378 0.000 1.408 141 G CA -0.374 44.925 45.100 0.331 0.000 0.782 141 G HN 0.567 nan 8.290 nan 0.000 0.482 142 c N -0.018 118.796 118.600 0.356 0.000 2.408 142 c HA 0.674 5.243 4.570 -0.000 0.000 0.321 142 c C -0.300 173.862 174.090 0.120 0.000 1.245 142 c CA -0.606 55.819 56.329 0.160 0.000 1.523 142 c CB 0.564 43.066 42.510 -0.013 0.000 2.178 142 c HN 0.744 nan 8.230 nan 0.000 0.488 143 L N 5.054 126.342 121.223 0.109 0.000 2.257 143 L HA 0.572 4.912 4.340 -0.000 0.000 0.290 143 L C -0.355 176.551 176.870 0.059 0.000 1.044 143 L CA 0.190 55.100 54.840 0.117 0.000 0.810 143 L CB 0.960 43.133 42.059 0.190 0.000 1.193 143 L HN 0.513 nan 8.230 nan 0.000 0.425 144 V N 6.180 126.126 119.914 0.053 0.000 2.221 144 V HA 0.264 4.384 4.120 -0.000 0.000 0.258 144 V C 0.591 176.766 176.094 0.134 0.000 1.179 144 V CA -0.535 61.766 62.300 0.002 0.000 1.022 144 V CB -0.183 31.600 31.823 -0.067 0.000 1.228 144 V HN 0.771 nan 8.190 nan 0.000 0.487 145 K N 2.633 123.095 120.400 0.104 0.000 2.154 145 K HA 0.173 4.493 4.320 -0.000 0.000 0.264 145 K C -0.083 176.628 176.600 0.185 0.000 1.008 145 K CA -0.456 55.939 56.287 0.179 0.000 0.937 145 K CB 0.488 33.147 32.500 0.265 0.000 1.002 145 K HN 0.619 nan 8.250 nan 0.000 0.469 146 D N 2.345 122.849 120.400 0.173 0.000 3.003 146 D HA -0.246 4.394 4.640 -0.000 0.000 0.223 146 D C -0.901 175.516 176.300 0.195 0.000 1.204 146 D CA 1.264 55.347 54.000 0.138 0.000 0.828 146 D CB -1.285 39.583 40.800 0.114 0.000 0.918 146 D HN 0.485 nan 8.370 nan 0.000 0.401 147 Y N -1.099 119.250 120.300 0.081 0.000 2.662 147 Y HA 0.825 5.375 4.550 -0.000 0.000 0.335 147 Y C -0.993 175.060 175.900 0.254 0.000 1.066 147 Y CA -1.894 56.218 58.100 0.020 0.000 1.116 147 Y CB 1.575 39.830 38.460 -0.341 0.000 1.308 147 Y HN 0.011 nan 8.280 nan 0.000 0.502 148 F N 2.252 122.337 119.950 0.225 0.000 2.680 148 F HA 0.588 5.115 4.527 -0.000 0.000 0.315 148 F C -3.208 172.810 175.800 0.364 0.000 1.099 148 F CA -1.673 56.471 58.000 0.239 0.000 1.033 148 F CB 2.200 41.312 39.000 0.186 0.000 1.285 148 F HN 0.481 nan 8.300 nan 0.000 0.457 149 P HA 0.305 nan 4.420 nan 0.000 0.289 149 P C -1.004 176.083 177.300 -0.356 0.000 1.300 149 P CA -0.358 62.162 63.100 -0.967 0.000 0.828 149 P CB 1.588 32.631 31.700 -1.095 0.000 1.235 150 E N 0.264 120.058 120.200 -0.676 0.000 2.428 150 E HA 0.146 4.496 4.350 -0.000 0.000 0.257 150 E C -1.743 174.791 176.600 -0.110 0.000 1.197 150 E CA -0.697 55.503 56.400 -0.333 0.000 0.974 150 E CB -0.417 29.000 29.700 -0.472 0.000 0.976 150 E HN 0.463 nan 8.360 nan 0.000 0.463 151 P HA 0.380 nan 4.420 nan 0.000 0.291 151 P C -1.037 176.301 177.300 0.063 0.000 1.304 151 P CA -0.615 62.501 63.100 0.027 0.000 0.929 151 P CB 1.586 33.281 31.700 -0.009 0.000 1.317 152 V N -0.168 119.727 119.914 -0.031 0.000 2.769 152 V HA 0.475 4.595 4.120 -0.000 0.000 0.312 152 V C -0.142 175.901 176.094 -0.086 0.000 1.061 152 V CA -0.245 61.955 62.300 -0.167 0.000 0.931 152 V CB 2.220 33.704 31.823 -0.565 0.000 1.010 152 V HN 0.601 nan 8.190 nan 0.000 0.433 153 T N 3.591 118.095 114.554 -0.083 0.000 2.792 153 T HA 0.678 5.028 4.350 -0.000 0.000 0.280 153 T C -0.434 174.224 174.700 -0.070 0.000 0.990 153 T CA -0.233 61.837 62.100 -0.049 0.000 0.960 153 T CB 1.536 70.382 68.868 -0.037 0.000 0.939 153 T HN 0.356 nan 8.240 nan 0.000 0.439 163 S N -0.188 115.529 115.700 0.028 0.000 3.420 163 S HA -0.212 4.258 4.470 -0.000 0.000 0.367 163 S C 1.402 176.020 174.600 0.030 0.000 1.063 163 S CA 1.855 60.061 58.200 0.010 0.000 1.073 163 S CB -1.157 62.045 63.200 0.004 0.000 0.905 163 S HN 1.106 nan 8.310 nan 0.000 0.485 164 G N -0.842 107.994 108.800 0.061 0.000 2.238 164 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.217 164 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.217 164 G C 0.911 175.858 174.900 0.079 0.000 0.996 164 G CA 0.875 46.015 45.100 0.067 0.000 0.632 164 G HN 1.443 nan 8.290 nan 0.000 0.503 165 A N 0.462 123.330 122.820 0.081 0.000 1.834 165 A HA 0.365 4.685 4.320 -0.000 0.000 0.216 165 A C 1.501 179.142 177.584 0.095 0.000 1.203 165 A CA 1.472 53.553 52.037 0.074 0.000 0.621 165 A CB -0.471 18.569 19.000 0.066 0.000 0.841 165 A HN 1.197 nan 8.150 nan 0.000 0.446 166 L N 0.286 121.594 121.223 0.142 0.000 2.499 166 L HA 0.116 4.456 4.340 -0.000 0.000 0.273 166 L C 0.685 177.640 176.870 0.142 0.000 1.195 166 L CA 0.700 55.632 54.840 0.153 0.000 0.882 166 L CB 0.971 43.172 42.059 0.237 0.000 1.133 166 L HN 0.531 nan 8.230 nan 0.000 0.483 167 T N 0.116 114.717 114.554 0.079 0.000 3.236 167 T HA 0.043 4.393 4.350 -0.000 0.000 0.265 167 T C 0.504 175.210 174.700 0.009 0.000 0.912 167 T CA -0.211 61.923 62.100 0.057 0.000 0.946 167 T CB 0.394 69.290 68.868 0.047 0.000 1.241 167 T HN 0.477 nan 8.240 nan 0.000 0.513 168 S N 1.679 117.379 115.700 -0.001 0.000 2.510 168 S HA 0.538 5.008 4.470 -0.000 0.000 0.279 168 S C 0.776 175.343 174.600 -0.056 0.000 1.284 168 S CA 0.561 58.747 58.200 -0.023 0.000 1.059 168 S CB 0.198 63.391 63.200 -0.012 0.000 0.901 168 S HN 0.925 nan 8.310 nan 0.000 0.491 172 H N 2.304 121.385 119.070 0.020 0.000 3.108 172 H HA 0.505 5.061 4.556 -0.000 0.000 0.301 172 H C -0.796 174.628 175.328 0.160 0.000 1.139 172 H CA -0.255 55.803 56.048 0.017 0.000 1.552 172 H CB 1.680 31.435 29.762 -0.011 0.000 1.663 172 H HN 0.641 nan 8.280 nan 0.000 0.517 173 T N 6.411 121.194 114.554 0.381 0.000 2.727 173 T HA 0.231 4.581 4.350 -0.000 0.000 0.298 173 T C 0.392 175.291 174.700 0.333 0.000 0.942 173 T CA -0.277 62.049 62.100 0.376 0.000 0.997 173 T CB -0.215 68.807 68.868 0.256 0.000 0.917 173 T HN 0.179 nan 8.240 nan 0.000 0.487 174 F N 3.692 123.727 119.950 0.142 0.000 2.403 174 F HA 0.379 4.906 4.527 -0.000 0.000 0.320 174 F C -1.660 174.209 175.800 0.115 0.000 1.176 174 F CA -2.213 55.843 58.000 0.094 0.000 1.206 174 F CB -0.243 38.754 39.000 -0.005 0.000 1.235 174 F HN 0.334 nan 8.300 nan 0.000 0.565 175 P HA 0.281 nan 4.420 nan 0.000 0.275 175 P C -1.107 176.330 177.300 0.228 0.000 1.228 175 P CA -0.399 62.823 63.100 0.203 0.000 0.786 175 P CB 0.682 32.474 31.700 0.153 0.000 0.927 176 A N 2.512 125.471 122.820 0.232 0.000 2.483 176 A HA 0.283 4.603 4.320 -0.000 0.000 0.238 176 A C -0.009 177.698 177.584 0.206 0.000 1.070 176 A CA -0.122 52.072 52.037 0.262 0.000 0.770 176 A CB -0.004 19.207 19.000 0.352 0.000 1.008 176 A HN 0.452 nan 8.150 nan 0.000 0.497 177 V N 4.009 124.010 119.914 0.145 0.000 2.427 177 V HA 0.474 4.594 4.120 -0.000 0.000 0.286 177 V C -0.444 175.617 176.094 -0.056 0.000 1.034 177 V CA -0.817 61.516 62.300 0.055 0.000 0.893 177 V CB 1.293 33.137 31.823 0.035 0.000 0.982 177 V HN 0.872 nan 8.190 nan 0.000 0.452 178 L N 7.127 128.260 121.223 -0.149 0.000 2.375 178 L HA 0.417 4.757 4.340 -0.000 0.000 0.276 178 L C 0.543 177.274 176.870 -0.232 0.000 1.162 178 L CA 0.524 55.130 54.840 -0.390 0.000 0.991 178 L CB -0.107 41.705 42.059 -0.411 0.000 1.315 178 L HN 0.834 nan 8.230 nan 0.000 0.431 179 Q N 1.368 121.054 119.800 -0.190 0.000 2.539 179 Q HA 0.100 4.440 4.340 -0.000 0.000 0.268 179 Q C 0.912 176.848 176.000 -0.106 0.000 1.109 179 Q CA 0.630 56.369 55.803 -0.107 0.000 0.968 179 Q CB 0.519 29.215 28.738 -0.070 0.000 1.309 179 Q HN 0.855 nan 8.270 nan 0.000 0.497 183 G N 1.380 110.114 108.800 -0.110 0.000 2.302 183 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.292 183 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.292 183 G C 0.112 174.962 174.900 -0.084 0.000 1.005 183 G CA 1.340 46.362 45.100 -0.129 0.000 0.708 183 G HN 0.825 nan 8.290 nan 0.000 0.527 184 L N -0.496 120.676 121.223 -0.085 0.000 2.313 184 L HA 0.523 4.863 4.340 -0.000 0.000 0.283 184 L C 0.294 177.083 176.870 -0.135 0.000 1.013 184 L CA -1.405 53.438 54.840 0.006 0.000 0.816 184 L CB 1.048 43.119 42.059 0.021 0.000 1.236 184 L HN 0.028 nan 8.230 nan 0.000 0.419 185 Y N 1.186 121.315 120.300 -0.285 0.000 2.299 185 Y HA 0.345 4.895 4.550 -0.000 0.000 0.335 185 Y C 0.704 176.331 175.900 -0.455 0.000 1.287 185 Y CA 0.050 57.847 58.100 -0.505 0.000 1.424 185 Y CB 1.152 39.022 38.460 -0.985 0.000 1.326 185 Y HN 0.491 nan 8.280 nan 0.000 0.567 186 S N 1.213 116.919 115.700 0.010 0.000 2.550 186 S HA 0.765 5.235 4.470 -0.000 0.000 0.270 186 S C -1.784 172.977 174.600 0.268 0.000 1.145 186 S CA -0.842 57.483 58.200 0.209 0.000 0.852 186 S CB 1.917 65.191 63.200 0.124 0.000 1.119 186 S HN 0.557 nan 8.310 nan 0.000 0.465 187 L N -1.014 120.381 121.223 0.287 0.000 2.622 187 L HA 0.953 5.293 4.340 -0.000 0.000 0.258 187 L C -0.854 176.111 176.870 0.157 0.000 0.996 187 L CA -0.438 54.536 54.840 0.224 0.000 0.858 187 L CB 1.412 43.638 42.059 0.278 0.000 1.449 187 L HN 0.501 nan 8.230 nan 0.000 0.411 188 S N 0.077 115.856 115.700 0.131 0.000 2.689 188 S HA 0.880 5.350 4.470 -0.000 0.000 0.306 188 S C -0.821 173.907 174.600 0.214 0.000 1.104 188 S CA -0.604 57.654 58.200 0.097 0.000 0.973 188 S CB 1.656 64.817 63.200 -0.066 0.000 1.121 188 S HN 0.870 nan 8.310 nan 0.000 0.523 189 S N 1.300 117.153 115.700 0.256 0.000 2.750 189 S HA 0.557 5.027 4.470 -0.000 0.000 0.276 189 S C -0.928 173.933 174.600 0.434 0.000 1.165 189 S CA -0.654 57.793 58.200 0.411 0.000 1.047 189 S CB 0.148 63.618 63.200 0.450 0.000 1.056 189 S HN 0.722 nan 8.310 nan 0.000 0.481 190 V N 2.406 122.493 119.914 0.289 0.000 2.881 190 V HA 0.965 5.085 4.120 -0.000 0.000 0.316 190 V C -0.221 175.767 176.094 -0.176 0.000 1.070 190 V CA -0.793 61.546 62.300 0.064 0.000 0.976 190 V CB 1.632 33.476 31.823 0.035 0.000 1.038 190 V HN 0.804 nan 8.190 nan 0.000 0.446 191 V N 2.059 121.678 119.914 -0.492 0.000 2.462 191 V HA 0.523 4.643 4.120 -0.000 0.000 0.288 191 V C -0.005 175.822 176.094 -0.445 0.000 1.020 191 V CA 0.316 62.242 62.300 -0.624 0.000 0.857 191 V CB 1.438 32.506 31.823 -1.258 0.000 1.013 191 V HN 1.318 nan 8.190 nan 0.000 0.431 192 T N 6.575 120.976 114.554 -0.255 0.000 2.834 192 T HA 0.579 4.929 4.350 -0.000 0.000 0.298 192 T C -0.343 174.230 174.700 -0.212 0.000 0.966 192 T CA 0.583 62.566 62.100 -0.194 0.000 1.141 192 T CB 0.322 69.134 68.868 -0.093 0.000 0.905 192 T HN 1.701 nan 8.240 nan 0.000 0.535 193 V N 3.275 123.051 119.914 -0.230 0.000 3.159 193 V HA 0.845 4.964 4.120 -0.000 0.000 0.308 193 V C -2.938 173.101 176.094 -0.092 0.000 1.190 193 V CA -2.721 59.475 62.300 -0.173 0.000 1.037 193 V CB 2.062 33.703 31.823 -0.304 0.000 1.060 193 V HN 0.681 nan 8.190 nan 0.000 0.437 194 P HA 0.142 nan 4.420 nan 0.000 0.271 194 P C 0.696 178.009 177.300 0.021 0.000 1.220 194 P CA 0.501 63.603 63.100 0.004 0.000 0.768 194 P CB 1.579 33.294 31.700 0.024 0.000 0.848 195 S N 1.400 117.106 115.700 0.010 0.000 2.561 195 S HA -0.082 4.388 4.470 -0.000 0.000 0.225 195 S C 1.653 176.273 174.600 0.034 0.000 0.977 195 S CA 0.901 59.114 58.200 0.021 0.000 0.926 195 S CB -0.871 62.333 63.200 0.007 0.000 0.769 195 S HN 0.533 nan 8.310 nan 0.000 0.533 196 S N 1.391 117.110 115.700 0.031 0.000 2.335 196 S HA 0.049 4.519 4.470 -0.000 0.000 0.217 196 S C 1.673 176.296 174.600 0.040 0.000 1.032 196 S CA 1.019 59.236 58.200 0.030 0.000 0.985 196 S CB -1.017 62.196 63.200 0.023 0.000 0.896 196 S HN 0.455 nan 8.310 nan 0.000 0.445 197 S N 0.350 116.081 115.700 0.052 0.000 2.552 197 S HA 0.377 4.847 4.470 -0.000 0.000 0.246 197 S C 0.917 175.574 174.600 0.094 0.000 1.019 197 S CA -0.506 57.727 58.200 0.056 0.000 1.045 197 S CB -0.544 62.684 63.200 0.047 0.000 0.784 197 S HN 0.398 nan 8.310 nan 0.000 0.453 198 L N 1.479 122.773 121.223 0.118 0.000 2.072 198 L HA 0.328 4.668 4.340 -0.000 0.000 0.205 198 L C 1.993 178.951 176.870 0.148 0.000 1.079 198 L CA 1.804 56.767 54.840 0.205 0.000 0.752 198 L CB -0.715 41.432 42.059 0.147 0.000 0.906 198 L HN 0.437 nan 8.230 nan 0.000 0.436 199 G N -1.048 107.802 108.800 0.082 0.000 3.379 199 G HA2 0.210 4.170 3.960 -0.000 0.000 0.253 199 G HA3 0.210 4.170 3.960 -0.000 0.000 0.253 199 G C 0.177 175.092 174.900 0.024 0.000 1.262 199 G CA 0.565 45.697 45.100 0.053 0.000 0.959 199 G HN 0.438 nan 8.290 nan 0.000 0.524 206 Y N 1.454 121.840 120.300 0.143 0.000 2.332 206 Y HA 0.614 5.163 4.550 -0.000 0.000 0.326 206 Y C 0.379 176.463 175.900 0.307 0.000 0.978 206 Y CA -0.723 57.535 58.100 0.264 0.000 1.205 206 Y CB 1.954 40.555 38.460 0.236 0.000 1.131 206 Y HN 0.537 nan 8.280 nan 0.000 0.462 207 T N 2.813 117.612 114.554 0.409 0.000 2.879 207 T HA 0.442 4.792 4.350 -0.000 0.000 0.290 207 T C -0.615 173.972 174.700 -0.189 0.000 0.993 207 T CA -0.726 61.440 62.100 0.109 0.000 0.975 207 T CB 0.492 69.382 68.868 0.036 0.000 0.981 207 T HN 0.724 nan 8.240 nan 0.000 0.439 208 c N 2.654 120.872 118.600 -0.638 0.000 2.358 208 c HA 0.791 5.361 4.570 -0.000 0.000 0.342 208 c C -0.148 173.627 174.090 -0.524 0.000 1.234 208 c CA -1.154 54.513 56.329 -1.102 0.000 1.969 208 c CB -0.601 40.968 42.510 -1.567 0.000 2.346 208 c HN 0.880 nan 8.230 nan 0.000 0.525 209 N N 1.786 120.232 118.700 -0.422 0.000 2.558 209 N HA 0.493 5.233 4.740 -0.000 0.000 0.242 209 N C -0.872 174.505 175.510 -0.221 0.000 0.979 209 N CA -0.452 52.452 53.050 -0.243 0.000 0.931 209 N CB 1.520 39.912 38.487 -0.157 0.000 1.122 209 N HN 0.634 nan 8.380 nan 0.000 0.508 210 V N 2.012 121.802 119.914 -0.207 0.000 2.461 210 V HA 0.305 4.425 4.120 -0.000 0.000 0.275 210 V C 0.065 176.079 176.094 -0.133 0.000 1.047 210 V CA -0.518 61.672 62.300 -0.183 0.000 0.955 210 V CB 0.859 32.560 31.823 -0.202 0.000 0.988 210 V HN 0.687 nan 8.190 nan 0.000 0.471 211 N N 3.057 121.690 118.700 -0.112 0.000 2.314 211 N HA 0.321 5.061 4.740 -0.000 0.000 0.294 211 N C -1.099 174.392 175.510 -0.032 0.000 1.029 211 N CA -0.443 52.567 53.050 -0.068 0.000 0.845 211 N CB 1.535 39.986 38.487 -0.060 0.000 1.321 211 N HN 0.914 nan 8.380 nan 0.000 0.481 212 H N 3.610 122.595 119.070 -0.141 0.000 2.488 212 H HA 0.197 4.753 4.556 -0.000 0.000 0.237 212 H C 0.264 175.544 175.328 -0.080 0.000 1.395 212 H CA -0.258 55.705 56.048 -0.142 0.000 1.491 212 H CB 0.710 30.365 29.762 -0.178 0.000 1.567 212 H HN 0.560 nan 8.280 nan 0.000 0.508 213 K N 1.778 122.070 120.400 -0.179 0.000 2.089 213 K HA -0.141 4.179 4.320 -0.000 0.000 0.210 213 K C -1.034 175.397 176.600 -0.281 0.000 1.048 213 K CA 1.757 57.932 56.287 -0.187 0.000 0.926 213 K CB -0.658 31.771 32.500 -0.119 0.000 0.714 213 K HN 0.436 nan 8.250 nan 0.000 0.448 214 P HA -0.217 nan 4.420 nan 0.000 0.216 214 P C 1.371 178.473 177.300 -0.329 0.000 1.154 214 P CA 1.576 64.455 63.100 -0.368 0.000 0.865 214 P CB 0.066 31.512 31.700 -0.423 0.000 0.789 215 S N -2.345 113.036 115.700 -0.531 0.000 2.575 215 S HA 0.054 4.524 4.470 -0.000 0.000 0.215 215 S C 0.611 175.152 174.600 -0.098 0.000 0.966 215 S CA 0.030 58.122 58.200 -0.181 0.000 0.911 215 S CB -1.322 61.910 63.200 0.052 0.000 0.780 215 S HN 0.075 nan 8.310 nan 0.000 0.514 216 N N 0.750 119.365 118.700 -0.142 0.000 2.740 216 N HA -0.118 4.622 4.740 -0.000 0.000 0.248 216 N C -1.096 174.389 175.510 -0.042 0.000 1.062 216 N CA 0.917 53.920 53.050 -0.077 0.000 0.704 216 N CB -1.219 37.237 38.487 -0.051 0.000 0.968 216 N HN 0.352 nan 8.380 nan 0.000 0.547 217 T N 0.352 114.887 114.554 -0.032 0.000 2.908 217 T HA 0.598 4.948 4.350 -0.000 0.000 0.290 217 T C -0.240 174.448 174.700 -0.020 0.000 1.034 217 T CA -0.538 61.560 62.100 -0.004 0.000 1.010 217 T CB 2.410 71.306 68.868 0.046 0.000 1.068 217 T HN 0.037 nan 8.240 nan 0.000 0.481 218 K N 1.540 121.920 120.400 -0.034 0.000 2.553 218 K HA 0.636 4.956 4.320 -0.000 0.000 0.250 218 K C -1.673 174.888 176.600 -0.064 0.000 0.953 218 K CA -0.645 55.610 56.287 -0.052 0.000 0.800 218 K CB 2.297 34.768 32.500 -0.049 0.000 1.243 218 K HN 0.318 nan 8.250 nan 0.000 0.435 219 V N 2.085 121.945 119.914 -0.090 0.000 2.656 219 V HA 0.396 4.516 4.120 -0.000 0.000 0.307 219 V C -1.085 174.936 176.094 -0.122 0.000 1.051 219 V CA -0.914 61.325 62.300 -0.101 0.000 0.893 219 V CB 2.137 33.887 31.823 -0.120 0.000 0.999 219 V HN 0.706 nan 8.190 nan 0.000 0.426 220 D N 3.273 123.611 120.400 -0.104 0.000 2.420 220 D HA 0.339 4.979 4.640 -0.000 0.000 0.255 220 D C -0.545 175.699 176.300 -0.094 0.000 1.185 220 D CA -0.538 53.395 54.000 -0.112 0.000 0.904 220 D CB 2.229 42.981 40.800 -0.081 0.000 1.102 220 D HN 0.348 nan 8.370 nan 0.000 0.534 221 K N 1.982 122.311 120.400 -0.119 0.000 2.213 221 K HA 0.305 4.625 4.320 -0.000 0.000 0.270 221 K C -0.031 176.546 176.600 -0.038 0.000 1.002 221 K CA -0.435 55.811 56.287 -0.068 0.000 0.868 221 K CB 1.213 33.669 32.500 -0.073 0.000 1.093 221 K HN 0.048 nan 8.250 nan 0.000 0.454 226 E N 3.476 123.769 120.200 0.154 0.000 2.221 226 E HA 0.663 5.013 4.350 -0.000 0.000 0.268 226 E C -2.393 174.277 176.600 0.117 0.000 0.933 226 E CA -1.699 54.783 56.400 0.137 0.000 0.809 226 E CB 1.994 31.750 29.700 0.093 0.000 1.190 226 E HN 0.503 nan 8.360 nan 0.000 0.406 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.147 63.100 0.078 0.000 0.800 227 P CB 0.000 31.748 31.700 0.080 0.000 0.726