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 2fs7_1_A DATA FIRST_RESID 2 DATA SEQUENCE NFSGNWKIIR SENFEELLKV LGVNVMLRKI AVAAASKPAV EIKQEGDTFY DATA SEQUENCE IKTSTTVRTT EINFKVGEEF EEQTVDGRPC KSLVKWESEN KMVCEQKLLK DATA SEQUENCE GEGPKTSWTR ELTNDGELIL TMTADDVVCT RVYVRE 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.623 175.510 0.188 0.000 1.280 2 N CA 0.000 53.115 53.050 0.109 0.000 0.885 2 N CB 0.000 38.583 38.487 0.159 0.000 1.341 3 F N 0.662 120.810 119.950 0.330 0.000 2.776 3 F HA 0.250 4.749 4.527 -0.048 0.000 0.300 3 F C 1.227 177.335 175.800 0.513 0.000 1.116 3 F CA 0.032 58.294 58.000 0.437 0.000 1.375 3 F CB 0.220 39.477 39.000 0.428 0.000 1.109 3 F HN 0.265 nan 8.300 nan 0.000 0.585 4 S N 0.443 116.419 115.700 0.460 0.000 2.549 4 S HA 0.518 4.959 4.470 -0.048 0.000 0.283 4 S C 0.568 175.318 174.600 0.249 0.000 1.320 4 S CA 0.380 58.769 58.200 0.315 0.000 1.058 4 S CB 0.509 63.800 63.200 0.152 0.000 0.882 4 S HN 0.555 nan 8.310 nan 0.000 0.498 5 G N 2.838 111.757 108.800 0.197 0.000 2.368 5 G HA2 0.063 3.994 3.960 -0.048 0.000 0.302 5 G HA3 0.063 3.994 3.960 -0.048 0.000 0.302 5 G C -1.976 172.879 174.900 -0.075 0.000 1.329 5 G CA -1.059 43.989 45.100 -0.086 0.000 0.935 5 G HN 0.546 nan 8.290 nan 0.000 0.590 6 N N -0.175 118.383 118.700 -0.236 0.000 2.419 6 N HA 0.572 5.283 4.740 -0.048 0.000 0.277 6 N C -1.287 174.075 175.510 -0.246 0.000 1.006 6 N CA -0.005 52.985 53.050 -0.101 0.000 0.923 6 N CB 1.422 39.881 38.487 -0.046 0.000 1.140 6 N HN 0.456 nan 8.380 nan 0.000 0.488 7 W N 0.956 122.270 121.300 0.024 0.000 2.666 7 W HA 0.563 5.198 4.660 -0.042 0.000 0.334 7 W C 0.462 177.053 176.519 0.120 0.000 1.051 7 W CA -0.627 56.753 57.345 0.058 0.000 1.224 7 W CB 0.880 30.335 29.460 -0.008 0.000 1.405 7 W HN 0.303 nan 8.180 nan 0.000 0.513 8 K N 3.038 123.675 120.400 0.395 0.000 2.316 8 K HA 0.699 4.990 4.320 -0.048 0.000 0.251 8 K C -0.976 175.806 176.600 0.303 0.000 0.934 8 K CA -1.041 55.419 56.287 0.288 0.000 0.802 8 K CB 1.871 34.456 32.500 0.142 0.000 1.171 8 K HN 0.744 nan 8.250 nan 0.000 0.426 9 I N 2.779 123.442 120.570 0.155 0.000 2.575 9 I HA 0.302 4.443 4.170 -0.048 0.000 0.285 9 I C 1.050 177.100 176.117 -0.111 0.000 1.085 9 I CA -0.093 61.100 61.300 -0.178 0.000 1.403 9 I CB 0.864 38.681 38.000 -0.306 0.000 1.409 9 I HN 0.837 nan 8.210 nan 0.000 0.557 10 I N 3.490 123.960 120.570 -0.166 0.000 4.471 10 I HA 0.407 4.548 4.170 -0.048 0.000 0.326 10 I C -0.003 176.053 176.117 -0.103 0.000 1.300 10 I CA -0.183 61.066 61.300 -0.084 0.000 1.237 10 I CB 0.232 38.218 38.000 -0.023 0.000 1.195 10 I HN 0.338 nan 8.210 nan 0.000 0.427 11 R N 1.056 121.455 120.500 -0.169 0.000 2.668 11 R HA 0.663 4.975 4.340 -0.048 0.000 0.272 11 R C -1.398 174.796 176.300 -0.176 0.000 1.019 11 R CA -0.522 55.501 56.100 -0.128 0.000 0.894 11 R CB 1.943 32.191 30.300 -0.086 0.000 1.228 11 R HN 0.126 nan 8.270 nan 0.000 0.460 12 S N 1.026 116.659 115.700 -0.112 0.000 2.614 12 S HA 0.484 4.925 4.470 -0.048 0.000 0.275 12 S C -1.530 173.054 174.600 -0.026 0.000 1.161 12 S CA -0.562 57.580 58.200 -0.097 0.000 0.969 12 S CB 1.065 64.201 63.200 -0.108 0.000 1.059 12 S HN 0.386 nan 8.310 nan 0.000 0.482 13 E N 2.815 123.014 120.200 -0.001 0.000 2.256 13 E HA 0.381 4.702 4.350 -0.048 0.000 0.268 13 E C -0.289 176.352 176.600 0.069 0.000 0.877 13 E CA -0.485 55.933 56.400 0.030 0.000 0.757 13 E CB 1.571 31.282 29.700 0.018 0.000 1.183 13 E HN 0.801 nan 8.360 nan 0.000 0.418 14 N N 1.179 119.928 118.700 0.081 0.000 2.829 14 N HA -0.228 4.483 4.740 -0.048 0.000 0.250 14 N C 0.310 175.907 175.510 0.146 0.000 1.090 14 N CA 0.432 53.534 53.050 0.087 0.000 0.781 14 N CB -1.375 37.150 38.487 0.063 0.000 1.124 14 N HN 0.478 nan 8.380 nan 0.000 0.559 15 F N 1.344 121.292 119.950 -0.002 0.000 2.113 15 F HA 0.034 4.530 4.527 -0.051 0.000 0.297 15 F C 2.255 178.056 175.800 0.001 0.000 1.103 15 F CA 2.300 60.300 58.000 0.000 0.000 1.248 15 F CB -0.457 38.541 39.000 -0.002 0.000 0.999 15 F HN 0.355 nan 8.300 nan 0.000 0.475 16 E N -0.151 119.998 120.200 -0.085 0.000 2.085 16 E HA -0.218 4.103 4.350 -0.048 0.000 0.194 16 E C 2.056 178.566 176.600 -0.150 0.000 0.994 16 E CA 1.516 57.797 56.400 -0.199 0.000 0.801 16 E CB -0.117 29.530 29.700 -0.088 0.000 0.743 16 E HN 0.388 nan 8.360 nan 0.000 0.453 17 E N 0.475 120.637 120.200 -0.065 0.000 2.150 17 E HA -0.182 4.139 4.350 -0.048 0.000 0.193 17 E C 2.209 178.782 176.600 -0.046 0.000 0.985 17 E CA 0.500 56.874 56.400 -0.044 0.000 0.814 17 E CB -0.261 29.433 29.700 -0.011 0.000 0.752 17 E HN 0.283 nan 8.360 nan 0.000 0.466 18 L N 0.945 122.147 121.223 -0.035 0.000 2.012 18 L HA -0.179 4.133 4.340 -0.048 0.000 0.210 18 L C 2.281 179.106 176.870 -0.074 0.000 1.073 18 L CA 1.473 56.303 54.840 -0.016 0.000 0.748 18 L CB -0.434 41.664 42.059 0.066 0.000 0.891 18 L HN 0.061 nan 8.230 nan 0.000 0.431 19 L N -0.711 120.403 121.223 -0.182 0.000 2.093 19 L HA -0.220 4.091 4.340 -0.048 0.000 0.208 19 L C 2.630 179.431 176.870 -0.115 0.000 1.085 19 L CA 1.524 56.253 54.840 -0.185 0.000 0.755 19 L CB -0.665 41.205 42.059 -0.315 0.000 0.904 19 L HN 0.317 nan 8.230 nan 0.000 0.435 20 K N 0.128 120.465 120.400 -0.104 0.000 2.063 20 K HA -0.193 4.098 4.320 -0.048 0.000 0.208 20 K C 2.036 178.607 176.600 -0.047 0.000 1.048 20 K CA 1.371 57.617 56.287 -0.068 0.000 0.928 20 K CB -0.095 32.370 32.500 -0.059 0.000 0.713 20 K HN 0.110 nan 8.250 nan 0.000 0.442 21 V N 1.215 121.105 119.914 -0.040 0.000 2.970 21 V HA -0.087 4.005 4.120 -0.048 0.000 0.260 21 V C 1.552 177.631 176.094 -0.024 0.000 1.100 21 V CA 1.178 63.463 62.300 -0.025 0.000 1.122 21 V CB -0.141 31.673 31.823 -0.016 0.000 0.721 21 V HN 0.308 nan 8.190 nan 0.000 0.483 22 L N 0.339 121.544 121.223 -0.030 0.000 2.591 22 L HA 0.346 4.658 4.340 -0.048 0.000 0.228 22 L C 1.701 178.554 176.870 -0.028 0.000 1.133 22 L CA 0.835 55.660 54.840 -0.026 0.000 0.880 22 L CB -0.327 41.717 42.059 -0.025 0.000 1.033 22 L HN 0.511 nan 8.230 nan 0.000 0.450 23 G N -0.155 108.626 108.800 -0.032 0.000 2.157 23 G HA2 -0.242 3.690 3.960 -0.048 0.000 0.248 23 G HA3 -0.242 3.690 3.960 -0.048 0.000 0.248 23 G C 0.244 175.124 174.900 -0.034 0.000 0.979 23 G CA -0.034 45.048 45.100 -0.029 0.000 0.650 23 G HN 0.083 nan 8.290 nan 0.000 0.529 24 V N 2.038 121.924 119.914 -0.046 0.000 2.572 24 V HA 0.336 4.427 4.120 -0.048 0.000 0.291 24 V C 1.059 177.124 176.094 -0.049 0.000 1.039 24 V CA -0.091 62.178 62.300 -0.051 0.000 1.055 24 V CB 0.512 32.290 31.823 -0.075 0.000 0.969 24 V HN 0.751 nan 8.190 nan 0.000 0.482 25 N N 4.473 123.150 118.700 -0.038 0.000 2.415 25 N HA 0.097 4.808 4.740 -0.048 0.000 0.248 25 N C 0.901 176.389 175.510 -0.037 0.000 1.271 25 N CA 0.033 53.063 53.050 -0.033 0.000 0.913 25 N CB 0.683 39.156 38.487 -0.024 0.000 1.129 25 N HN 0.307 nan 8.380 nan 0.000 0.444 26 V N -1.089 118.806 119.914 -0.031 0.000 2.332 26 V HA -0.294 3.797 4.120 -0.048 0.000 0.248 26 V C 2.350 178.426 176.094 -0.030 0.000 1.055 26 V CA 2.024 64.304 62.300 -0.032 0.000 1.038 26 V CB -1.104 30.705 31.823 -0.024 0.000 0.651 26 V HN 0.807 nan 8.190 nan 0.000 0.450 27 M N -0.023 119.563 119.600 -0.023 0.000 2.086 27 M HA -0.115 4.336 4.480 -0.048 0.000 0.261 27 M C 2.181 178.469 176.300 -0.020 0.000 1.067 27 M CA 2.038 57.327 55.300 -0.018 0.000 1.116 27 M CB -0.175 32.417 32.600 -0.013 0.000 1.348 27 M HN 0.331 nan 8.290 nan 0.000 0.407 28 L N -0.573 120.635 121.223 -0.025 0.000 2.083 28 L HA -0.205 4.107 4.340 -0.048 0.000 0.209 28 L C 2.604 179.446 176.870 -0.048 0.000 1.083 28 L CA 1.161 55.984 54.840 -0.029 0.000 0.752 28 L CB -0.756 41.286 42.059 -0.028 0.000 0.899 28 L HN 0.318 nan 8.230 nan 0.000 0.433 29 R N 0.072 120.532 120.500 -0.068 0.000 2.080 29 R HA -0.142 4.169 4.340 -0.048 0.000 0.236 29 R C 2.385 178.634 176.300 -0.084 0.000 1.137 29 R CA 1.113 57.147 56.100 -0.110 0.000 0.943 29 R CB -0.249 29.984 30.300 -0.111 0.000 0.846 29 R HN 0.190 nan 8.270 nan 0.000 0.431 30 K N 0.890 121.261 120.400 -0.048 0.000 2.057 30 K HA -0.091 4.200 4.320 -0.048 0.000 0.207 30 K C 2.096 178.694 176.600 -0.004 0.000 1.049 30 K CA 1.232 57.505 56.287 -0.023 0.000 0.931 30 K CB -0.482 32.009 32.500 -0.014 0.000 0.714 30 K HN 0.232 nan 8.250 nan 0.000 0.440 31 I N 0.935 121.503 120.570 -0.004 0.000 2.163 31 I HA -0.305 3.837 4.170 -0.048 0.000 0.243 31 I C 2.355 178.491 176.117 0.031 0.000 1.085 31 I CA 1.401 62.708 61.300 0.012 0.000 1.347 31 I CB -0.371 37.634 38.000 0.009 0.000 1.044 31 I HN 0.066 nan 8.210 nan 0.000 0.408 32 A N 0.207 123.039 122.820 0.020 0.000 1.902 32 A HA -0.143 4.148 4.320 -0.048 0.000 0.217 32 A C 2.417 180.106 177.584 0.174 0.000 1.181 32 A CA 1.716 53.795 52.037 0.070 0.000 0.623 32 A CB -0.915 18.084 19.000 -0.003 0.000 0.818 32 A HN 0.249 nan 8.150 nan 0.000 0.443 33 V N -0.185 119.795 119.914 0.110 0.000 2.295 33 V HA -0.231 3.860 4.120 -0.048 0.000 0.246 33 V C 3.062 179.257 176.094 0.170 0.000 1.049 33 V CA 1.941 64.377 62.300 0.226 0.000 1.024 33 V CB -1.261 30.628 31.823 0.111 0.000 0.648 33 V HN 0.614 nan 8.190 nan 0.000 0.447 34 A N 0.115 122.992 122.820 0.095 0.000 1.877 34 A HA -0.126 4.165 4.320 -0.048 0.000 0.216 34 A C 2.441 180.067 177.584 0.070 0.000 1.186 34 A CA 2.111 54.189 52.037 0.068 0.000 0.620 34 A CB -0.913 18.114 19.000 0.044 0.000 0.822 34 A HN 0.582 nan 8.150 nan 0.000 0.443 35 A N -0.450 122.416 122.820 0.077 0.000 1.978 35 A HA 0.156 4.447 4.320 -0.048 0.000 0.220 35 A C 2.140 179.768 177.584 0.074 0.000 1.170 35 A CA 1.987 54.066 52.037 0.069 0.000 0.636 35 A CB -0.691 18.350 19.000 0.069 0.000 0.810 35 A HN 1.196 nan 8.150 nan 0.000 0.448 36 A N -0.074 122.809 122.820 0.105 0.000 2.379 36 A HA 0.346 4.637 4.320 -0.048 0.000 0.236 36 A C 1.925 179.519 177.584 0.016 0.000 1.272 36 A CA 0.939 53.009 52.037 0.056 0.000 0.886 36 A CB -0.605 18.414 19.000 0.031 0.000 0.962 36 A HN 0.792 nan 8.150 nan 0.000 0.504 37 S N -0.809 114.914 115.700 0.038 0.000 2.428 37 S HA 0.141 4.582 4.470 -0.048 0.000 0.230 37 S C 1.077 175.680 174.600 0.004 0.000 1.014 37 S CA 1.264 59.474 58.200 0.017 0.000 0.957 37 S CB -0.305 62.913 63.200 0.030 0.000 0.784 37 S HN 0.780 nan 8.310 nan 0.000 0.499 38 K N 2.101 122.514 120.400 0.020 0.000 3.029 38 K HA 0.578 4.870 4.320 -0.048 0.000 0.169 38 K C -2.849 173.779 176.600 0.047 0.000 1.090 38 K CA -1.672 54.633 56.287 0.029 0.000 0.883 38 K CB -0.232 32.285 32.500 0.027 0.000 1.080 38 K HN 0.501 nan 8.250 nan 0.000 0.613 39 P HA 0.589 nan 4.420 nan 0.000 0.276 39 P C -0.428 176.927 177.300 0.091 0.000 1.252 39 P CA -0.334 62.809 63.100 0.072 0.000 0.802 39 P CB 1.637 33.390 31.700 0.089 0.000 1.035 40 A N 1.353 124.212 122.820 0.064 0.000 2.288 40 A HA 0.562 4.854 4.320 -0.048 0.000 0.320 40 A C -0.640 176.971 177.584 0.046 0.000 1.217 40 A CA -0.589 51.488 52.037 0.067 0.000 0.840 40 A CB 0.607 19.637 19.000 0.050 0.000 1.179 40 A HN 0.317 nan 8.150 nan 0.000 0.504 41 V N 2.892 122.847 119.914 0.068 0.000 2.483 41 V HA 0.436 4.528 4.120 -0.048 0.000 0.297 41 V C -0.178 175.990 176.094 0.123 0.000 1.027 41 V CA -0.466 61.842 62.300 0.013 0.000 0.855 41 V CB 1.523 33.269 31.823 -0.129 0.000 0.995 41 V HN 0.981 nan 8.190 nan 0.000 0.424 42 E N 5.196 125.440 120.200 0.075 0.000 2.199 42 E HA 0.669 4.990 4.350 -0.048 0.000 0.265 42 E C -1.588 175.090 176.600 0.130 0.000 0.882 42 E CA -0.599 55.889 56.400 0.146 0.000 0.759 42 E CB 1.775 31.557 29.700 0.138 0.000 1.148 42 E HN 0.656 nan 8.360 nan 0.000 0.412 43 I N 3.912 124.637 120.570 0.260 0.000 2.465 43 I HA 0.344 4.485 4.170 -0.048 0.000 0.291 43 I C -0.514 175.764 176.117 0.269 0.000 1.014 43 I CA -0.863 60.583 61.300 0.244 0.000 1.093 43 I CB 2.049 40.247 38.000 0.329 0.000 1.267 43 I HN 0.358 nan 8.210 nan 0.000 0.431 44 K N 6.117 126.665 120.400 0.247 0.000 2.394 44 K HA 0.377 4.669 4.320 -0.048 0.000 0.260 44 K C -1.022 175.571 176.600 -0.010 0.000 0.967 44 K CA -0.529 55.840 56.287 0.137 0.000 0.855 44 K CB 1.506 34.074 32.500 0.115 0.000 1.101 44 K HN 0.576 nan 8.250 nan 0.000 0.433 45 Q N 3.509 123.254 119.800 -0.091 0.000 2.316 45 Q HA 0.222 4.534 4.340 -0.048 0.000 0.264 45 Q C -1.211 174.628 176.000 -0.268 0.000 0.987 45 Q CA -0.492 55.058 55.803 -0.422 0.000 0.852 45 Q CB 1.453 30.002 28.738 -0.314 0.000 1.287 45 Q HN 0.612 nan 8.270 nan 0.000 0.448 46 E N 3.390 123.391 120.200 -0.331 0.000 2.675 46 E HA 0.311 4.632 4.350 -0.048 0.000 0.236 46 E C 0.075 176.577 176.600 -0.164 0.000 1.059 46 E CA -0.039 56.253 56.400 -0.179 0.000 0.775 46 E CB 1.244 30.865 29.700 -0.132 0.000 1.356 46 E HN 1.036 nan 8.360 nan 0.000 0.403 47 G N 3.614 112.354 108.800 -0.101 0.000 2.574 47 G HA2 -0.367 3.564 3.960 -0.048 0.000 0.301 47 G HA3 -0.367 3.564 3.960 -0.048 0.000 0.301 47 G C 0.491 175.417 174.900 0.044 0.000 1.166 47 G CA 0.457 45.554 45.100 -0.004 0.000 0.971 47 G HN 0.538 nan 8.290 nan 0.000 0.542 48 D N 1.562 122.034 120.400 0.120 0.000 2.339 48 D HA 0.295 4.907 4.640 -0.048 0.000 0.217 48 D C 0.879 177.238 176.300 0.099 0.000 1.050 48 D CA 0.957 55.125 54.000 0.280 0.000 0.856 48 D CB 0.183 41.168 40.800 0.309 0.000 0.922 48 D HN 0.342 nan 8.370 nan 0.000 0.518 49 T N 0.441 114.900 114.554 -0.158 0.000 2.795 49 T HA 0.451 4.773 4.350 -0.048 0.000 0.282 49 T C -0.326 174.048 174.700 -0.542 0.000 0.980 49 T CA -0.330 61.637 62.100 -0.223 0.000 1.012 49 T CB 0.891 69.669 68.868 -0.151 0.000 0.936 49 T HN -0.205 nan 8.240 nan 0.000 0.457 50 F N 2.043 121.646 119.950 -0.579 0.000 2.551 50 F HA 0.520 5.021 4.527 -0.042 0.000 0.316 50 F C -0.580 174.945 175.800 -0.459 0.000 1.089 50 F CA -1.229 56.386 58.000 -0.642 0.000 0.915 50 F CB 1.654 39.906 39.000 -1.248 0.000 1.186 50 F HN 0.523 nan 8.300 nan 0.000 0.456 51 Y N 4.332 124.534 120.300 -0.165 0.000 2.350 51 Y HA 0.773 5.295 4.550 -0.047 0.000 0.338 51 Y C -1.430 174.458 175.900 -0.020 0.000 0.961 51 Y CA -1.339 56.705 58.100 -0.094 0.000 1.100 51 Y CB 1.022 39.442 38.460 -0.066 0.000 1.179 51 Y HN 0.465 nan 8.280 nan 0.000 0.454 52 I N 7.088 127.348 120.570 -0.516 0.000 2.478 52 I HA 0.376 4.517 4.170 -0.048 0.000 0.287 52 I C -1.051 174.685 176.117 -0.635 0.000 1.042 52 I CA -0.946 60.079 61.300 -0.458 0.000 1.067 52 I CB 1.969 39.825 38.000 -0.240 0.000 1.233 52 I HN 0.529 nan 8.210 nan 0.000 0.431 53 K N 4.843 124.902 120.400 -0.569 0.000 2.274 53 K HA 0.622 4.913 4.320 -0.048 0.000 0.262 53 K C -1.118 175.373 176.600 -0.183 0.000 0.961 53 K CA -0.244 55.830 56.287 -0.356 0.000 0.833 53 K CB 1.666 34.026 32.500 -0.235 0.000 1.102 53 K HN 0.555 nan 8.250 nan 0.000 0.436 54 T N 1.866 116.334 114.554 -0.143 0.000 2.809 54 T HA 0.255 4.576 4.350 -0.048 0.000 0.284 54 T C -1.216 173.454 174.700 -0.050 0.000 0.992 54 T CA -0.574 61.464 62.100 -0.104 0.000 0.957 54 T CB 1.510 70.294 68.868 -0.140 0.000 0.942 54 T HN 0.437 nan 8.240 nan 0.000 0.439 55 S N 2.362 118.051 115.700 -0.018 0.000 2.502 55 S HA 0.740 5.181 4.470 -0.048 0.000 0.304 55 S C 0.249 174.859 174.600 0.017 0.000 1.097 55 S CA -0.642 57.561 58.200 0.004 0.000 1.045 55 S CB 0.863 64.072 63.200 0.015 0.000 1.019 55 S HN 0.882 nan 8.310 nan 0.000 0.481 56 T N 0.357 114.924 114.554 0.022 0.000 2.876 56 T HA 0.381 4.702 4.350 -0.048 0.000 0.277 56 T C 1.699 176.418 174.700 0.032 0.000 0.997 56 T CA 0.196 62.315 62.100 0.032 0.000 0.966 56 T CB 0.152 69.045 68.868 0.042 0.000 1.312 56 T HN 0.610 nan 8.240 nan 0.000 0.598 57 T N -1.203 113.372 114.554 0.035 0.000 2.881 57 T HA -0.075 4.246 4.350 -0.048 0.000 0.270 57 T C 1.650 176.367 174.700 0.028 0.000 1.068 57 T CA 1.450 63.569 62.100 0.030 0.000 1.131 57 T CB -0.759 68.127 68.868 0.030 0.000 0.871 57 T HN 0.995 nan 8.240 nan 0.000 0.479 58 V N -3.157 116.776 119.914 0.030 0.000 3.451 58 V HA 0.555 4.646 4.120 -0.048 0.000 0.288 58 V C 0.408 176.518 176.094 0.027 0.000 1.502 58 V CA -0.816 61.501 62.300 0.027 0.000 1.026 58 V CB -0.496 31.344 31.823 0.027 0.000 0.840 58 V HN 0.362 nan 8.190 nan 0.000 0.437 59 R N -0.011 120.506 120.500 0.028 0.000 2.725 59 R HA 0.734 5.045 4.340 -0.048 0.000 0.277 59 R C -1.381 174.931 176.300 0.019 0.000 0.987 59 R CA -0.037 56.078 56.100 0.025 0.000 0.901 59 R CB 2.468 32.786 30.300 0.030 0.000 1.207 59 R HN 0.290 nan 8.270 nan 0.000 0.463 60 T N 2.101 116.665 114.554 0.016 0.000 2.928 60 T HA 0.354 4.675 4.350 -0.048 0.000 0.296 60 T C -1.089 173.613 174.700 0.004 0.000 1.000 60 T CA -0.667 61.439 62.100 0.009 0.000 0.989 60 T CB 1.643 70.523 68.868 0.019 0.000 1.005 60 T HN 0.678 nan 8.240 nan 0.000 0.442 61 T N 0.800 115.343 114.554 -0.018 0.000 2.841 61 T HA 0.727 5.049 4.350 -0.048 0.000 0.283 61 T C -0.957 173.709 174.700 -0.056 0.000 1.000 61 T CA -0.880 61.207 62.100 -0.023 0.000 0.977 61 T CB 1.835 70.682 68.868 -0.035 0.000 0.979 61 T HN 0.502 nan 8.240 nan 0.000 0.446 62 E N 2.460 122.642 120.200 -0.030 0.000 2.241 62 E HA 0.535 4.856 4.350 -0.048 0.000 0.263 62 E C -0.535 176.059 176.600 -0.011 0.000 0.882 62 E CA -0.844 55.511 56.400 -0.075 0.000 0.769 62 E CB 2.156 31.887 29.700 0.051 0.000 1.185 62 E HN 0.832 nan 8.360 nan 0.000 0.415 63 I N 0.096 120.630 120.570 -0.060 0.000 2.603 63 I HA 0.584 4.725 4.170 -0.048 0.000 0.300 63 I C -0.778 175.373 176.117 0.057 0.000 1.017 63 I CA -0.849 60.496 61.300 0.074 0.000 1.098 63 I CB 1.929 40.036 38.000 0.178 0.000 1.279 63 I HN 0.221 nan 8.210 nan 0.000 0.437 64 N N 5.604 124.353 118.700 0.082 0.000 2.461 64 N HA 0.560 5.271 4.740 -0.048 0.000 0.284 64 N C -1.546 173.910 175.510 -0.090 0.000 1.049 64 N CA -0.239 52.822 53.050 0.019 0.000 0.889 64 N CB 2.314 40.852 38.487 0.085 0.000 1.365 64 N HN 0.692 nan 8.380 nan 0.000 0.499 65 F N -0.406 119.361 119.950 -0.306 0.000 2.643 65 F HA 0.610 5.114 4.527 -0.039 0.000 0.314 65 F C -0.767 174.946 175.800 -0.146 0.000 1.096 65 F CA -1.153 56.577 58.000 -0.451 0.000 0.953 65 F CB 1.674 39.919 39.000 -1.259 0.000 1.345 65 F HN 0.024 nan 8.300 nan 0.000 0.468 66 K N 1.841 122.308 120.400 0.112 0.000 2.270 66 K HA 0.657 4.948 4.320 -0.048 0.000 0.255 66 K C -1.252 175.485 176.600 0.227 0.000 0.936 66 K CA -0.911 55.450 56.287 0.124 0.000 0.809 66 K CB 2.113 34.660 32.500 0.078 0.000 1.131 66 K HN 0.732 nan 8.250 nan 0.000 0.427 67 V N 3.316 123.347 119.914 0.195 0.000 2.644 67 V HA 0.084 4.176 4.120 -0.048 0.000 0.305 67 V C 1.388 177.513 176.094 0.052 0.000 1.053 67 V CA 1.740 64.062 62.300 0.037 0.000 1.186 67 V CB 0.477 32.187 31.823 -0.188 0.000 0.895 67 V HN 1.166 nan 8.190 nan 0.000 0.490 68 G N 3.705 112.511 108.800 0.011 0.000 2.176 68 G HA2 -0.198 3.733 3.960 -0.048 0.000 0.253 68 G HA3 -0.198 3.733 3.960 -0.048 0.000 0.253 68 G C -0.039 174.892 174.900 0.052 0.000 0.979 68 G CA 0.192 45.309 45.100 0.029 0.000 0.641 68 G HN 0.718 nan 8.290 nan 0.000 0.530 69 E N 0.771 121.027 120.200 0.093 0.000 2.191 69 E HA 0.410 4.731 4.350 -0.048 0.000 0.263 69 E C -0.385 176.325 176.600 0.182 0.000 0.881 69 E CA -0.692 55.778 56.400 0.116 0.000 0.757 69 E CB 1.573 31.345 29.700 0.120 0.000 1.147 69 E HN 0.486 nan 8.360 nan 0.000 0.414 70 E N 2.385 122.658 120.200 0.121 0.000 2.413 70 E HA 0.167 4.488 4.350 -0.048 0.000 0.263 70 E C -0.606 176.132 176.600 0.230 0.000 1.015 70 E CA 0.374 56.835 56.400 0.101 0.000 0.916 70 E CB 0.362 30.063 29.700 0.002 0.000 0.947 70 E HN 0.282 nan 8.360 nan 0.000 0.440 71 F N -1.159 118.789 119.950 -0.004 0.000 2.643 71 F HA 0.503 5.003 4.527 -0.046 0.000 0.314 71 F C -0.577 175.231 175.800 0.012 0.000 1.096 71 F CA -1.335 56.683 58.000 0.030 0.000 0.953 71 F CB 0.978 40.030 39.000 0.086 0.000 1.345 71 F HN 0.172 nan 8.300 nan 0.000 0.468 72 E N 1.064 121.318 120.200 0.091 0.000 2.216 72 E HA 0.453 4.774 4.350 -0.048 0.000 0.279 72 E C -0.764 175.880 176.600 0.073 0.000 0.997 72 E CA -0.553 55.835 56.400 -0.020 0.000 0.817 72 E CB 1.969 31.687 29.700 0.030 0.000 1.096 72 E HN 0.795 nan 8.360 nan 0.000 0.393 73 E N 1.925 122.104 120.200 -0.035 0.000 2.296 73 E HA 0.355 4.676 4.350 -0.048 0.000 0.224 73 E C -0.908 175.698 176.600 0.010 0.000 0.949 73 E CA -0.896 55.540 56.400 0.060 0.000 0.879 73 E CB 1.078 30.870 29.700 0.154 0.000 1.922 73 E HN 0.250 nan 8.360 nan 0.000 0.437 74 Q N 0.561 120.376 119.800 0.025 0.000 2.387 74 Q HA 0.384 4.696 4.340 -0.048 0.000 0.273 74 Q C -0.781 175.232 176.000 0.023 0.000 1.089 74 Q CA -0.914 54.897 55.803 0.014 0.000 0.824 74 Q CB 2.250 30.999 28.738 0.019 0.000 1.367 74 Q HN 0.695 nan 8.270 nan 0.000 0.443 75 T N -2.371 112.194 114.554 0.018 0.000 2.748 75 T HA 0.024 4.345 4.350 -0.048 0.000 0.304 75 T C 1.093 175.819 174.700 0.042 0.000 1.041 75 T CA -0.509 61.612 62.100 0.035 0.000 1.033 75 T CB 0.656 69.535 68.868 0.020 0.000 0.995 75 T HN 0.410 nan 8.240 nan 0.000 0.536 76 V N 1.154 121.105 119.914 0.062 0.000 2.720 76 V HA -0.088 4.003 4.120 -0.048 0.000 0.256 76 V C 1.900 178.035 176.094 0.068 0.000 1.082 76 V CA 2.360 64.711 62.300 0.085 0.000 1.101 76 V CB -1.001 30.905 31.823 0.138 0.000 0.693 76 V HN 1.028 nan 8.190 nan 0.000 0.479 77 D N -1.088 119.333 120.400 0.035 0.000 2.349 77 D HA 0.196 4.807 4.640 -0.048 0.000 0.214 77 D C 1.372 177.678 176.300 0.010 0.000 1.063 77 D CA 0.861 54.868 54.000 0.011 0.000 0.847 77 D CB 0.407 41.203 40.800 -0.007 0.000 0.933 77 D HN 0.637 nan 8.370 nan 0.000 0.513 78 G N 0.956 109.766 108.800 0.017 0.000 2.144 78 G HA2 -0.249 3.682 3.960 -0.048 0.000 0.218 78 G HA3 -0.249 3.682 3.960 -0.048 0.000 0.218 78 G C -0.005 174.900 174.900 0.008 0.000 0.988 78 G CA -0.475 44.634 45.100 0.014 0.000 0.659 78 G HN 0.382 nan 8.290 nan 0.000 0.522 79 R N 0.671 121.173 120.500 0.004 0.000 2.297 79 R HA 0.462 4.773 4.340 -0.048 0.000 0.308 79 R C -2.605 173.691 176.300 -0.007 0.000 1.029 79 R CA -1.857 54.241 56.100 -0.003 0.000 0.929 79 R CB 0.917 31.213 30.300 -0.008 0.000 1.046 79 R HN 0.072 nan 8.270 nan 0.000 0.461 80 P HA -0.036 nan 4.420 nan 0.000 0.265 80 P C -0.598 176.682 177.300 -0.034 0.000 1.193 80 P CA -0.240 62.851 63.100 -0.015 0.000 0.765 80 P CB 0.478 32.172 31.700 -0.010 0.000 0.823 81 C N 1.387 120.654 119.300 -0.055 0.000 3.090 81 C HA 0.657 5.088 4.460 -0.048 0.000 0.305 81 C C -0.675 174.227 174.990 -0.146 0.000 1.292 81 C CA -1.258 57.706 59.018 -0.091 0.000 1.482 81 C CB 1.443 29.127 27.740 -0.092 0.000 1.897 81 C HN 0.493 nan 8.230 nan 0.000 0.469 82 K N 1.874 122.174 120.400 -0.166 0.000 2.211 82 K HA 0.646 4.938 4.320 -0.048 0.000 0.275 82 K C -0.374 176.025 176.600 -0.335 0.000 1.024 82 K CA 0.184 56.335 56.287 -0.227 0.000 0.887 82 K CB 0.990 33.402 32.500 -0.147 0.000 1.084 82 K HN 0.878 nan 8.250 nan 0.000 0.463 83 S N 3.203 118.546 115.700 -0.596 0.000 2.568 83 S HA 0.590 5.031 4.470 -0.048 0.000 0.302 83 S C -1.610 172.645 174.600 -0.576 0.000 1.082 83 S CA -0.813 56.960 58.200 -0.712 0.000 1.009 83 S CB 1.363 63.886 63.200 -1.129 0.000 1.069 83 S HN 0.542 nan 8.310 nan 0.000 0.500 84 L N 2.782 123.777 121.223 -0.380 0.000 2.476 84 L HA 0.631 4.942 4.340 -0.048 0.000 0.269 84 L C -1.421 175.274 176.870 -0.293 0.000 0.965 84 L CA -0.407 54.308 54.840 -0.209 0.000 0.845 84 L CB 1.545 43.504 42.059 -0.167 0.000 1.259 84 L HN 0.458 nan 8.230 nan 0.000 0.403 85 V N 4.137 123.900 119.914 -0.251 0.000 2.481 85 V HA 0.882 4.973 4.120 -0.048 0.000 0.286 85 V C 0.387 176.291 176.094 -0.316 0.000 1.042 85 V CA -0.180 61.862 62.300 -0.430 0.000 0.928 85 V CB 1.063 32.555 31.823 -0.552 0.000 0.986 85 V HN 0.876 nan 8.190 nan 0.000 0.462 86 K N 2.848 123.049 120.400 -0.331 0.000 2.385 86 K HA 0.618 4.909 4.320 -0.048 0.000 0.248 86 K C -1.113 175.352 176.600 -0.225 0.000 0.955 86 K CA -0.791 55.361 56.287 -0.224 0.000 0.816 86 K CB 1.210 33.645 32.500 -0.108 0.000 1.250 86 K HN 0.698 nan 8.250 nan 0.000 0.434 87 W N 2.010 123.311 121.300 0.003 0.000 2.345 87 W HA 0.247 4.879 4.660 -0.047 0.000 0.308 87 W C 1.468 177.994 176.519 0.013 0.000 1.273 87 W CA -0.019 57.342 57.345 0.026 0.000 1.243 87 W CB 1.291 30.790 29.460 0.064 0.000 1.260 87 W HN 1.047 nan 8.180 nan 0.000 0.509 88 E N 2.048 122.404 120.200 0.261 0.000 2.122 88 E HA -0.067 4.255 4.350 -0.048 0.000 0.190 88 E C 0.527 177.221 176.600 0.155 0.000 0.977 88 E CA 1.183 57.675 56.400 0.155 0.000 0.820 88 E CB 0.389 30.147 29.700 0.097 0.000 0.770 88 E HN 0.428 nan 8.360 nan 0.000 0.462 89 S N -1.652 114.166 115.700 0.196 0.000 2.757 89 S HA 0.119 4.560 4.470 -0.048 0.000 0.285 89 S C 0.635 175.290 174.600 0.092 0.000 1.196 89 S CA -0.520 57.749 58.200 0.116 0.000 0.856 89 S CB 0.963 64.213 63.200 0.084 0.000 1.212 89 S HN 0.162 nan 8.310 nan 0.000 0.516 90 E N 0.942 121.141 120.200 -0.001 0.000 2.065 90 E HA -0.221 4.101 4.350 -0.048 0.000 0.201 90 E C -0.039 176.466 176.600 -0.157 0.000 1.016 90 E CA 1.607 57.937 56.400 -0.116 0.000 0.818 90 E CB -0.113 29.541 29.700 -0.077 0.000 0.749 90 E HN 0.526 nan 8.360 nan 0.000 0.453 91 N N 0.169 118.899 118.700 0.049 0.000 2.642 91 N HA 0.118 4.829 4.740 -0.048 0.000 0.308 91 N C -1.444 174.356 175.510 0.484 0.000 1.914 91 N CA -0.044 53.158 53.050 0.254 0.000 0.893 91 N CB 1.216 39.768 38.487 0.108 0.000 1.322 91 N HN 0.010 nan 8.380 nan 0.000 0.490 92 K N 1.820 122.534 120.400 0.524 0.000 2.579 92 K HA 0.357 4.648 4.320 -0.048 0.000 0.250 92 K C -0.541 176.333 176.600 0.456 0.000 0.952 92 K CA -0.511 56.041 56.287 0.442 0.000 0.857 92 K CB 1.153 33.805 32.500 0.253 0.000 1.123 92 K HN 0.143 nan 8.250 nan 0.000 0.433 93 M N 2.961 122.711 119.600 0.250 0.000 2.363 93 M HA 0.559 5.011 4.480 -0.048 0.000 0.343 93 M C -0.706 175.498 176.300 -0.160 0.000 1.165 93 M CA -0.915 54.312 55.300 -0.123 0.000 1.046 93 M CB 1.721 33.999 32.600 -0.537 0.000 1.648 93 M HN 0.203 nan 8.290 nan 0.000 0.452 94 V N 0.700 120.441 119.914 -0.289 0.000 2.656 94 V HA 0.764 4.856 4.120 -0.048 0.000 0.307 94 V C -1.167 174.558 176.094 -0.615 0.000 1.051 94 V CA -0.699 61.387 62.300 -0.356 0.000 0.893 94 V CB 1.237 32.949 31.823 -0.184 0.000 0.999 94 V HN 1.134 nan 8.190 nan 0.000 0.426 95 C N 4.666 123.429 119.300 -0.896 0.000 2.364 95 C HA 0.679 5.110 4.460 -0.048 0.000 0.324 95 C C -0.160 174.408 174.990 -0.702 0.000 1.234 95 C CA -0.149 58.228 59.018 -1.069 0.000 1.417 95 C CB 0.423 26.871 27.740 -2.153 0.000 2.101 95 C HN 1.207 nan 8.230 nan 0.000 0.466 96 E N 4.688 124.608 120.200 -0.468 0.000 2.249 96 E HA 0.451 4.772 4.350 -0.048 0.000 0.280 96 E C -0.734 175.681 176.600 -0.309 0.000 1.016 96 E CA -0.169 56.042 56.400 -0.315 0.000 0.830 96 E CB 0.873 30.440 29.700 -0.222 0.000 1.081 96 E HN 0.802 nan 8.360 nan 0.000 0.395 97 Q N 3.002 122.664 119.800 -0.230 0.000 2.309 97 Q HA 0.422 4.734 4.340 -0.048 0.000 0.264 97 Q C -1.109 174.806 176.000 -0.140 0.000 1.008 97 Q CA -0.843 54.845 55.803 -0.193 0.000 0.853 97 Q CB 2.306 30.968 28.738 -0.127 0.000 1.314 97 Q HN 0.374 nan 8.270 nan 0.000 0.448 98 K N 2.207 122.526 120.400 -0.136 0.000 2.507 98 K HA 0.396 4.687 4.320 -0.048 0.000 0.252 98 K C -0.869 175.680 176.600 -0.085 0.000 0.943 98 K CA -0.534 55.694 56.287 -0.099 0.000 0.808 98 K CB 1.754 34.195 32.500 -0.098 0.000 1.142 98 K HN 0.410 nan 8.250 nan 0.000 0.426 99 L N 4.036 125.222 121.223 -0.062 0.000 2.514 99 L HA -0.050 4.262 4.340 -0.048 0.000 0.280 99 L C 1.491 178.332 176.870 -0.047 0.000 1.223 99 L CA 0.079 54.889 54.840 -0.049 0.000 0.864 99 L CB 0.220 42.258 42.059 -0.036 0.000 1.118 99 L HN 0.629 nan 8.230 nan 0.000 0.494 100 L N 2.440 123.638 121.223 -0.042 0.000 2.156 100 L HA -0.051 4.260 4.340 -0.048 0.000 0.208 100 L C 1.093 177.948 176.870 -0.026 0.000 1.095 100 L CA 1.097 55.916 54.840 -0.034 0.000 0.770 100 L CB -0.607 41.434 42.059 -0.029 0.000 0.914 100 L HN 0.732 nan 8.230 nan 0.000 0.439 101 K N 0.270 120.657 120.400 -0.023 0.000 2.464 101 K HA 0.614 4.905 4.320 -0.048 0.000 0.253 101 K C 0.192 176.781 176.600 -0.019 0.000 0.933 101 K CA -0.071 56.205 56.287 -0.018 0.000 0.801 101 K CB 1.152 33.644 32.500 -0.014 0.000 1.271 101 K HN 0.251 nan 8.250 nan 0.000 0.430 102 G N 0.606 109.396 108.800 -0.017 0.000 2.645 102 G HA2 -0.117 3.814 3.960 -0.048 0.000 0.239 102 G HA3 -0.117 3.814 3.960 -0.048 0.000 0.239 102 G C -0.286 174.602 174.900 -0.020 0.000 1.331 102 G CA 0.290 45.380 45.100 -0.017 0.000 0.890 102 G HN 1.048 nan 8.290 nan 0.000 0.572 103 E N -1.089 119.100 120.200 -0.019 0.000 2.433 103 E HA 0.694 5.015 4.350 -0.048 0.000 0.273 103 E C 0.252 176.841 176.600 -0.019 0.000 0.950 103 E CA -0.431 55.957 56.400 -0.020 0.000 0.796 103 E CB 2.087 31.776 29.700 -0.019 0.000 1.330 103 E HN 1.549 nan 8.360 nan 0.000 0.455 104 G N 0.662 109.450 108.800 -0.020 0.000 2.342 104 G HA2 0.362 4.293 3.960 -0.048 0.000 0.297 104 G HA3 0.362 4.293 3.960 -0.048 0.000 0.297 104 G C -2.891 171.998 174.900 -0.018 0.000 1.313 104 G CA -0.877 44.212 45.100 -0.018 0.000 0.830 104 G HN 0.325 nan 8.290 nan 0.000 0.506 105 P HA 0.239 nan 4.420 nan 0.000 0.267 105 P C -0.277 177.013 177.300 -0.018 0.000 1.200 105 P CA -0.116 62.975 63.100 -0.015 0.000 0.772 105 P CB 0.566 32.260 31.700 -0.011 0.000 0.855 106 K N 1.833 122.221 120.400 -0.020 0.000 2.416 106 K HA 0.222 4.513 4.320 -0.048 0.000 0.283 106 K C -0.212 176.375 176.600 -0.021 0.000 1.037 106 K CA -0.009 56.262 56.287 -0.027 0.000 0.995 106 K CB 0.019 32.500 32.500 -0.031 0.000 0.938 106 K HN 0.590 nan 8.250 nan 0.000 0.475 107 T N 0.264 114.803 114.554 -0.026 0.000 2.887 107 T HA 0.623 4.944 4.350 -0.048 0.000 0.288 107 T C -0.554 174.127 174.700 -0.033 0.000 1.021 107 T CA -0.847 61.248 62.100 -0.009 0.000 1.000 107 T CB 1.645 70.521 68.868 0.013 0.000 1.034 107 T HN 0.557 nan 8.240 nan 0.000 0.467 108 S N 1.111 116.806 115.700 -0.007 0.000 2.625 108 S HA 0.842 5.284 4.470 -0.048 0.000 0.271 108 S C -1.560 173.082 174.600 0.071 0.000 1.161 108 S CA -1.203 56.953 58.200 -0.073 0.000 0.820 108 S CB 1.530 64.659 63.200 -0.120 0.000 1.137 108 S HN 1.253 nan 8.310 nan 0.000 0.470 109 W N 0.187 121.437 121.300 -0.084 0.000 3.083 109 W HA 0.727 5.375 4.660 -0.020 0.000 0.333 109 W C -1.498 174.967 176.519 -0.090 0.000 1.217 109 W CA -0.603 56.696 57.345 -0.076 0.000 1.170 109 W CB 0.897 30.306 29.460 -0.084 0.000 1.437 109 W HN 1.036 nan 8.180 nan 0.000 0.557 110 T N -0.049 114.727 114.554 0.370 0.000 2.900 110 T HA 0.727 5.048 4.350 -0.048 0.000 0.295 110 T C -1.020 173.893 174.700 0.356 0.000 1.044 110 T CA -0.976 61.278 62.100 0.257 0.000 0.995 110 T CB 2.759 71.692 68.868 0.109 0.000 1.072 110 T HN 0.576 nan 8.240 nan 0.000 0.473 111 R N 1.559 122.244 120.500 0.307 0.000 2.532 111 R HA 0.548 4.859 4.340 -0.048 0.000 0.297 111 R C -0.794 175.702 176.300 0.326 0.000 0.984 111 R CA -0.747 55.485 56.100 0.219 0.000 0.884 111 R CB 2.032 32.373 30.300 0.070 0.000 1.182 111 R HN 0.934 nan 8.270 nan 0.000 0.442 112 E N 4.362 124.753 120.200 0.317 0.000 2.340 112 E HA 0.387 4.708 4.350 -0.048 0.000 0.273 112 E C -1.210 175.471 176.600 0.136 0.000 0.891 112 E CA -0.862 55.726 56.400 0.313 0.000 0.757 112 E CB 1.910 31.732 29.700 0.203 0.000 1.231 112 E HN 0.288 nan 8.360 nan 0.000 0.439 113 L N 2.286 123.499 121.223 -0.017 0.000 2.309 113 L HA 0.403 4.714 4.340 -0.048 0.000 0.282 113 L C 0.611 177.460 176.870 -0.036 0.000 1.036 113 L CA -0.725 54.019 54.840 -0.159 0.000 0.806 113 L CB 1.802 43.627 42.059 -0.391 0.000 1.220 113 L HN 0.786 nan 8.230 nan 0.000 0.429 114 T N -1.743 112.811 114.554 -0.001 0.000 2.881 114 T HA 0.115 4.437 4.350 -0.048 0.000 0.278 114 T C 0.798 175.508 174.700 0.016 0.000 0.982 114 T CA -0.578 61.534 62.100 0.020 0.000 0.989 114 T CB 1.196 70.086 68.868 0.037 0.000 1.058 114 T HN 0.554 nan 8.240 nan 0.000 0.529 115 N N 0.174 118.885 118.700 0.017 0.000 2.289 115 N HA -0.100 4.611 4.740 -0.048 0.000 0.184 115 N C 1.053 176.575 175.510 0.020 0.000 1.016 115 N CA 1.133 54.191 53.050 0.013 0.000 0.872 115 N CB -0.346 38.148 38.487 0.011 0.000 0.973 115 N HN 0.599 nan 8.380 nan 0.000 0.433 116 D N -0.927 119.490 120.400 0.029 0.000 2.349 116 D HA 0.135 4.746 4.640 -0.048 0.000 0.224 116 D C 0.896 177.230 176.300 0.057 0.000 1.029 116 D CA 0.764 54.785 54.000 0.036 0.000 0.879 116 D CB -0.153 40.669 40.800 0.036 0.000 0.906 116 D HN 0.419 nan 8.370 nan 0.000 0.528 117 G N 1.495 110.338 108.800 0.071 0.000 2.132 117 G HA2 -0.279 3.652 3.960 -0.048 0.000 0.234 117 G HA3 -0.279 3.652 3.960 -0.048 0.000 0.234 117 G C -0.017 175.034 174.900 0.253 0.000 0.989 117 G CA -0.209 44.969 45.100 0.129 0.000 0.676 117 G HN 0.332 nan 8.290 nan 0.000 0.522 118 E N -0.690 119.622 120.200 0.187 0.000 2.343 118 E HA 0.602 4.923 4.350 -0.048 0.000 0.269 118 E C 0.060 176.737 176.600 0.128 0.000 1.047 118 E CA -0.752 55.782 56.400 0.225 0.000 0.874 118 E CB 1.662 31.442 29.700 0.133 0.000 1.033 118 E HN 0.290 nan 8.360 nan 0.000 0.409 119 L N 3.895 125.154 121.223 0.060 0.000 2.272 119 L HA 0.430 4.741 4.340 -0.048 0.000 0.289 119 L C -1.335 175.568 176.870 0.054 0.000 1.032 119 L CA -0.056 54.682 54.840 -0.170 0.000 0.810 119 L CB 0.628 42.227 42.059 -0.768 0.000 1.205 119 L HN 0.485 nan 8.230 nan 0.000 0.422 120 I N 6.049 126.657 120.570 0.064 0.000 2.339 120 I HA 0.304 4.445 4.170 -0.048 0.000 0.290 120 I C -0.801 175.382 176.117 0.110 0.000 0.994 120 I CA -0.734 60.626 61.300 0.099 0.000 1.191 120 I CB 1.655 39.702 38.000 0.078 0.000 1.343 120 I HN 0.485 nan 8.210 nan 0.000 0.458 121 L N 7.551 128.856 121.223 0.137 0.000 2.282 121 L HA 0.574 4.885 4.340 -0.048 0.000 0.288 121 L C 0.204 177.132 176.870 0.096 0.000 1.033 121 L CA 0.279 55.179 54.840 0.100 0.000 0.807 121 L CB 1.502 43.615 42.059 0.090 0.000 1.209 121 L HN 0.713 nan 8.230 nan 0.000 0.423 122 T N 2.984 117.607 114.554 0.115 0.000 2.888 122 T HA 0.744 5.066 4.350 -0.048 0.000 0.284 122 T C -0.328 174.458 174.700 0.143 0.000 1.017 122 T CA -0.775 61.389 62.100 0.107 0.000 1.022 122 T CB 1.166 70.089 68.868 0.092 0.000 1.013 122 T HN 0.599 nan 8.240 nan 0.000 0.465 123 M N 2.397 122.071 119.600 0.124 0.000 2.263 123 M HA 0.423 4.874 4.480 -0.048 0.000 0.295 123 M C -0.845 175.521 176.300 0.110 0.000 1.028 123 M CA -0.581 54.808 55.300 0.147 0.000 0.921 123 M CB 2.791 35.476 32.600 0.142 0.000 1.601 123 M HN 0.707 nan 8.290 nan 0.000 0.440 124 T N 1.889 116.498 114.554 0.092 0.000 2.885 124 T HA 0.816 5.137 4.350 -0.048 0.000 0.285 124 T C -0.874 173.853 174.700 0.046 0.000 1.019 124 T CA -0.739 61.395 62.100 0.057 0.000 1.010 124 T CB 1.804 70.693 68.868 0.034 0.000 1.022 124 T HN 0.698 nan 8.240 nan 0.000 0.466 125 A N 2.832 125.672 122.820 0.032 0.000 2.457 125 A HA 0.649 4.940 4.320 -0.048 0.000 0.283 125 A C 0.239 177.827 177.584 0.008 0.000 1.166 125 A CA -0.608 51.440 52.037 0.018 0.000 0.740 125 A CB 0.284 19.295 19.000 0.018 0.000 1.181 125 A HN 0.811 nan 8.150 nan 0.000 0.446 126 D N 1.300 121.700 120.400 -0.000 0.000 4.187 126 D HA -0.252 4.359 4.640 -0.048 0.000 0.175 126 D C 0.613 176.913 176.300 0.000 0.000 0.709 126 D CA 2.545 56.543 54.000 -0.004 0.000 1.055 126 D CB -0.463 40.334 40.800 -0.006 0.000 0.477 126 D HN 0.788 nan 8.370 nan 0.000 0.438 127 D N 0.871 121.272 120.400 0.001 0.000 2.363 127 D HA 0.150 4.761 4.640 -0.048 0.000 0.214 127 D C 0.237 176.543 176.300 0.009 0.000 1.093 127 D CA -0.010 53.992 54.000 0.004 0.000 0.837 127 D CB -0.013 40.788 40.800 0.001 0.000 0.948 127 D HN 0.186 nan 8.370 nan 0.000 0.507 128 V N 1.055 120.977 119.914 0.013 0.000 2.394 128 V HA 0.359 4.450 4.120 -0.048 0.000 0.282 128 V C -0.005 176.108 176.094 0.032 0.000 1.031 128 V CA -0.798 61.514 62.300 0.019 0.000 0.881 128 V CB 1.932 33.764 31.823 0.016 0.000 0.982 128 V HN -0.043 nan 8.190 nan 0.000 0.451 129 V N 4.284 124.220 119.914 0.037 0.000 2.540 129 V HA 0.436 4.527 4.120 -0.048 0.000 0.302 129 V C -0.201 175.930 176.094 0.062 0.000 1.035 129 V CA -0.570 61.760 62.300 0.049 0.000 0.873 129 V CB 1.819 33.666 31.823 0.041 0.000 0.992 129 V HN 1.015 nan 8.190 nan 0.000 0.428 130 C N 4.172 123.522 119.300 0.083 0.000 2.351 130 C HA 0.819 5.250 4.460 -0.048 0.000 0.326 130 C C 0.320 175.352 174.990 0.069 0.000 1.272 130 C CA 0.073 59.151 59.018 0.099 0.000 1.650 130 C CB 0.694 28.538 27.740 0.173 0.000 2.257 130 C HN 0.960 nan 8.230 nan 0.000 0.505 131 T N 5.854 120.434 114.554 0.044 0.000 2.807 131 T HA 0.583 4.904 4.350 -0.048 0.000 0.279 131 T C -0.638 174.048 174.700 -0.022 0.000 0.993 131 T CA -0.395 61.719 62.100 0.023 0.000 0.970 131 T CB 0.858 69.740 68.868 0.022 0.000 0.950 131 T HN 0.765 nan 8.240 nan 0.000 0.441 132 R N 1.695 122.171 120.500 -0.038 0.000 2.575 132 R HA 0.736 5.047 4.340 -0.048 0.000 0.293 132 R C -1.373 174.823 176.300 -0.175 0.000 0.983 132 R CA -0.811 55.187 56.100 -0.170 0.000 0.887 132 R CB 2.203 32.374 30.300 -0.215 0.000 1.184 132 R HN 0.359 nan 8.270 nan 0.000 0.445 133 V N 3.365 123.082 119.914 -0.328 0.000 2.604 133 V HA 0.545 4.636 4.120 -0.048 0.000 0.305 133 V C -1.110 174.772 176.094 -0.354 0.000 1.043 133 V CA -0.866 61.332 62.300 -0.170 0.000 0.888 133 V CB 1.431 33.218 31.823 -0.060 0.000 0.995 133 V HN 0.599 nan 8.190 nan 0.000 0.429 134 Y N 2.382 122.712 120.300 0.050 0.000 2.576 134 Y HA 0.819 5.339 4.550 -0.050 0.000 0.346 134 Y C 0.025 176.123 175.900 0.329 0.000 1.018 134 Y CA -1.136 57.062 58.100 0.164 0.000 1.050 134 Y CB 2.178 40.743 38.460 0.174 0.000 1.280 134 Y HN 0.555 nan 8.280 nan 0.000 0.474 135 V N -1.405 118.832 119.914 0.539 0.000 3.040 135 V HA 0.681 4.772 4.120 -0.048 0.000 0.312 135 V C -0.503 175.714 176.094 0.204 0.000 1.115 135 V CA -1.689 60.868 62.300 0.428 0.000 0.998 135 V CB 1.955 33.887 31.823 0.181 0.000 1.042 135 V HN 0.762 nan 8.190 nan 0.000 0.433 136 R N 1.338 121.682 120.500 -0.260 0.000 2.590 136 R HA 0.273 4.585 4.340 -0.048 0.000 0.274 136 R C 0.325 176.477 176.300 -0.246 0.000 1.061 136 R CA -0.119 55.624 56.100 -0.595 0.000 1.081 136 R CB 0.784 30.678 30.300 -0.677 0.000 0.984 136 R HN 0.921 nan 8.270 nan 0.000 0.448 137 E N 0.000 120.064 120.200 -0.227 0.000 2.725 137 E HA 0.000 4.321 4.350 -0.048 0.000 0.291 137 E CA 0.000 56.325 56.400 -0.126 0.000 0.976 137 E CB 0.000 29.648 29.700 -0.087 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440