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 2fs6_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 0.000 175.657 175.510 0.245 0.000 1.280 2 N CA 0.000 53.167 53.050 0.196 0.000 0.885 2 N CB 0.000 38.556 38.487 0.116 0.000 1.341 3 F N 0.453 120.591 119.950 0.313 0.000 2.811 3 F HA 0.256 4.749 4.527 -0.056 0.000 0.301 3 F C 1.362 177.461 175.800 0.498 0.000 1.151 3 F CA 0.142 58.389 58.000 0.412 0.000 1.412 3 F CB 0.239 39.474 39.000 0.393 0.000 1.113 3 F HN 0.210 nan 8.300 nan 0.000 0.579 4 S N 0.302 116.281 115.700 0.465 0.000 2.560 4 S HA 0.516 4.952 4.470 -0.057 0.000 0.284 4 S C 0.650 175.420 174.600 0.284 0.000 1.327 4 S CA 0.386 58.787 58.200 0.334 0.000 1.055 4 S CB 0.597 63.894 63.200 0.162 0.000 0.868 4 S HN 0.577 nan 8.310 nan 0.000 0.506 5 G N 2.655 111.586 108.800 0.217 0.000 2.357 5 G HA2 0.058 3.985 3.960 -0.057 0.000 0.289 5 G HA3 0.058 3.985 3.960 -0.057 0.000 0.289 5 G C -2.030 172.839 174.900 -0.051 0.000 1.302 5 G CA -1.020 44.040 45.100 -0.067 0.000 0.936 5 G HN 0.553 nan 8.290 nan 0.000 0.513 6 N N -0.057 118.500 118.700 -0.239 0.000 2.392 6 N HA 0.561 5.267 4.740 -0.057 0.000 0.283 6 N C -1.376 173.998 175.510 -0.227 0.000 1.003 6 N CA -0.089 52.906 53.050 -0.092 0.000 0.892 6 N CB 1.526 39.986 38.487 -0.045 0.000 1.193 6 N HN 0.459 nan 8.380 nan 0.000 0.487 7 W N 1.129 122.444 121.300 0.025 0.000 2.689 7 W HA 0.587 5.217 4.660 -0.050 0.000 0.340 7 W C 0.494 177.083 176.519 0.117 0.000 1.060 7 W CA -0.573 56.807 57.345 0.058 0.000 1.218 7 W CB 0.965 30.418 29.460 -0.012 0.000 1.410 7 W HN 0.299 nan 8.180 nan 0.000 0.528 8 K N 2.820 123.455 120.400 0.393 0.000 2.371 8 K HA 0.693 4.979 4.320 -0.057 0.000 0.251 8 K C -1.049 175.728 176.600 0.296 0.000 0.934 8 K CA -1.048 55.412 56.287 0.287 0.000 0.798 8 K CB 1.876 34.458 32.500 0.137 0.000 1.204 8 K HN 0.734 nan 8.250 nan 0.000 0.427 9 I N 2.849 123.501 120.570 0.137 0.000 2.529 9 I HA 0.308 4.444 4.170 -0.057 0.000 0.284 9 I C 1.059 177.106 176.117 -0.117 0.000 1.082 9 I CA -0.151 61.034 61.300 -0.192 0.000 1.406 9 I CB 0.864 38.672 38.000 -0.321 0.000 1.405 9 I HN 0.835 nan 8.210 nan 0.000 0.548 10 I N 3.734 124.208 120.570 -0.161 0.000 4.312 10 I HA 0.401 4.537 4.170 -0.057 0.000 0.324 10 I C 0.014 176.071 176.117 -0.101 0.000 1.298 10 I CA -0.152 61.099 61.300 -0.082 0.000 1.231 10 I CB 0.230 38.219 38.000 -0.019 0.000 1.152 10 I HN 0.343 nan 8.210 nan 0.000 0.421 11 R N 1.159 121.560 120.500 -0.164 0.000 2.626 11 R HA 0.635 4.941 4.340 -0.057 0.000 0.274 11 R C -1.388 174.810 176.300 -0.171 0.000 1.031 11 R CA -0.475 55.551 56.100 -0.124 0.000 0.898 11 R CB 1.996 32.247 30.300 -0.081 0.000 1.222 11 R HN 0.142 nan 8.270 nan 0.000 0.455 12 S N 1.200 116.834 115.700 -0.110 0.000 2.575 12 S HA 0.531 4.967 4.470 -0.057 0.000 0.278 12 S C -1.442 173.145 174.600 -0.021 0.000 1.139 12 S CA -0.550 57.595 58.200 -0.092 0.000 0.954 12 S CB 1.054 64.191 63.200 -0.107 0.000 1.054 12 S HN 0.372 nan 8.310 nan 0.000 0.483 13 E N 2.928 123.132 120.200 0.006 0.000 2.260 13 E HA 0.361 4.677 4.350 -0.057 0.000 0.266 13 E C -0.385 176.257 176.600 0.070 0.000 0.887 13 E CA -0.415 56.005 56.400 0.033 0.000 0.777 13 E CB 1.503 31.214 29.700 0.020 0.000 1.205 13 E HN 0.816 nan 8.360 nan 0.000 0.414 14 N N 1.351 120.099 118.700 0.080 0.000 2.882 14 N HA -0.225 4.481 4.740 -0.057 0.000 0.249 14 N C 0.168 175.760 175.510 0.137 0.000 1.079 14 N CA 0.436 53.535 53.050 0.082 0.000 0.800 14 N CB -1.448 37.074 38.487 0.059 0.000 1.124 14 N HN 0.468 nan 8.380 nan 0.000 0.557 15 F N 1.193 121.141 119.950 -0.003 0.000 2.128 15 F HA 0.097 4.588 4.527 -0.060 0.000 0.295 15 F C 2.235 178.035 175.800 -0.000 0.000 1.100 15 F CA 2.223 60.223 58.000 -0.001 0.000 1.260 15 F CB -0.400 38.598 39.000 -0.003 0.000 1.009 15 F HN 0.357 nan 8.300 nan 0.000 0.476 16 E N -0.131 120.003 120.200 -0.111 0.000 2.085 16 E HA -0.307 4.009 4.350 -0.057 0.000 0.194 16 E C 2.128 178.630 176.600 -0.163 0.000 0.994 16 E CA 1.492 57.763 56.400 -0.215 0.000 0.801 16 E CB -0.220 29.426 29.700 -0.090 0.000 0.743 16 E HN 0.440 nan 8.360 nan 0.000 0.453 17 E N 0.428 120.583 120.200 -0.075 0.000 2.110 17 E HA -0.193 4.123 4.350 -0.057 0.000 0.193 17 E C 2.008 178.572 176.600 -0.059 0.000 0.988 17 E CA 0.866 57.235 56.400 -0.052 0.000 0.804 17 E CB -0.348 29.342 29.700 -0.016 0.000 0.745 17 E HN 0.299 nan 8.360 nan 0.000 0.458 18 L N 0.156 121.347 121.223 -0.054 0.000 2.013 18 L HA -0.194 4.112 4.340 -0.057 0.000 0.212 18 L C 2.154 178.968 176.870 -0.095 0.000 1.073 18 L CA 1.796 56.612 54.840 -0.040 0.000 0.753 18 L CB -0.415 41.662 42.059 0.030 0.000 0.890 18 L HN 0.276 nan 8.230 nan 0.000 0.432 19 L N -0.838 120.265 121.223 -0.200 0.000 2.093 19 L HA -0.220 4.086 4.340 -0.057 0.000 0.208 19 L C 2.623 179.421 176.870 -0.120 0.000 1.085 19 L CA 1.516 56.239 54.840 -0.195 0.000 0.755 19 L CB -0.665 41.207 42.059 -0.313 0.000 0.904 19 L HN 0.318 nan 8.230 nan 0.000 0.435 20 K N 0.535 120.869 120.400 -0.110 0.000 2.057 20 K HA -0.162 4.124 4.320 -0.057 0.000 0.207 20 K C 1.939 178.508 176.600 -0.051 0.000 1.049 20 K CA 1.795 58.039 56.287 -0.072 0.000 0.931 20 K CB 0.015 32.478 32.500 -0.062 0.000 0.714 20 K HN 0.318 nan 8.250 nan 0.000 0.440 21 V N -1.036 118.852 119.914 -0.045 0.000 3.041 21 V HA -0.032 4.054 4.120 -0.057 0.000 0.260 21 V C 1.648 177.725 176.094 -0.027 0.000 1.105 21 V CA 1.023 63.305 62.300 -0.030 0.000 1.125 21 V CB -0.436 31.374 31.823 -0.021 0.000 0.730 21 V HN 0.178 nan 8.190 nan 0.000 0.479 22 L N 1.356 122.558 121.223 -0.034 0.000 2.599 22 L HA 0.431 4.737 4.340 -0.057 0.000 0.230 22 L C 1.882 178.734 176.870 -0.030 0.000 1.141 22 L CA 0.778 55.600 54.840 -0.029 0.000 0.877 22 L CB -0.442 41.599 42.059 -0.029 0.000 1.009 22 L HN 0.630 nan 8.230 nan 0.000 0.447 23 G N -0.109 108.671 108.800 -0.034 0.000 2.141 23 G HA2 -0.238 3.688 3.960 -0.057 0.000 0.242 23 G HA3 -0.238 3.688 3.960 -0.057 0.000 0.242 23 G C 0.213 175.092 174.900 -0.035 0.000 0.982 23 G CA -0.039 45.043 45.100 -0.030 0.000 0.662 23 G HN 0.086 nan 8.290 nan 0.000 0.527 24 V N 1.770 121.656 119.914 -0.047 0.000 2.572 24 V HA 0.365 4.451 4.120 -0.057 0.000 0.291 24 V C 1.027 177.093 176.094 -0.047 0.000 1.039 24 V CA -0.075 62.196 62.300 -0.050 0.000 1.055 24 V CB 0.778 32.557 31.823 -0.072 0.000 0.969 24 V HN 0.749 nan 8.190 nan 0.000 0.482 25 N N 3.986 122.664 118.700 -0.036 0.000 2.415 25 N HA 0.140 4.846 4.740 -0.057 0.000 0.248 25 N C 0.894 176.383 175.510 -0.034 0.000 1.271 25 N CA -0.037 52.995 53.050 -0.031 0.000 0.913 25 N CB 0.881 39.355 38.487 -0.022 0.000 1.129 25 N HN 0.368 nan 8.380 nan 0.000 0.444 26 V N -1.341 118.556 119.914 -0.029 0.000 2.427 26 V HA -0.245 3.841 4.120 -0.057 0.000 0.248 26 V C 2.249 178.327 176.094 -0.026 0.000 1.051 26 V CA 1.750 64.032 62.300 -0.030 0.000 1.048 26 V CB -1.099 30.710 31.823 -0.022 0.000 0.666 26 V HN 0.817 nan 8.190 nan 0.000 0.456 27 M N -0.059 119.529 119.600 -0.019 0.000 2.086 27 M HA -0.106 4.340 4.480 -0.057 0.000 0.261 27 M C 2.167 178.457 176.300 -0.016 0.000 1.067 27 M CA 2.093 57.385 55.300 -0.014 0.000 1.116 27 M CB -0.175 32.420 32.600 -0.010 0.000 1.348 27 M HN 0.358 nan 8.290 nan 0.000 0.407 28 L N -0.647 120.564 121.223 -0.021 0.000 2.093 28 L HA -0.190 4.116 4.340 -0.057 0.000 0.208 28 L C 2.600 179.448 176.870 -0.037 0.000 1.085 28 L CA 1.103 55.930 54.840 -0.022 0.000 0.755 28 L CB -0.717 41.329 42.059 -0.023 0.000 0.904 28 L HN 0.319 nan 8.230 nan 0.000 0.435 29 R N 0.033 120.499 120.500 -0.058 0.000 2.091 29 R HA -0.150 4.156 4.340 -0.057 0.000 0.238 29 R C 2.340 178.599 176.300 -0.068 0.000 1.136 29 R CA 1.086 57.129 56.100 -0.095 0.000 0.959 29 R CB -0.203 30.038 30.300 -0.098 0.000 0.856 29 R HN 0.210 nan 8.270 nan 0.000 0.437 30 K N 0.822 121.201 120.400 -0.036 0.000 2.057 30 K HA -0.040 4.246 4.320 -0.057 0.000 0.206 30 K C 2.095 178.698 176.600 0.005 0.000 1.050 30 K CA 1.086 57.365 56.287 -0.013 0.000 0.935 30 K CB -0.429 32.066 32.500 -0.008 0.000 0.715 30 K HN 0.207 nan 8.250 nan 0.000 0.439 31 I N 1.049 121.621 120.570 0.004 0.000 2.163 31 I HA -0.312 3.824 4.170 -0.057 0.000 0.243 31 I C 2.341 178.482 176.117 0.039 0.000 1.085 31 I CA 1.448 62.760 61.300 0.018 0.000 1.347 31 I CB -0.365 37.643 38.000 0.013 0.000 1.044 31 I HN 0.061 nan 8.210 nan 0.000 0.408 32 A N 0.230 123.069 122.820 0.033 0.000 1.898 32 A HA -0.129 4.157 4.320 -0.057 0.000 0.216 32 A C 2.407 180.105 177.584 0.189 0.000 1.181 32 A CA 1.651 53.739 52.037 0.085 0.000 0.620 32 A CB -0.895 18.120 19.000 0.025 0.000 0.819 32 A HN 0.242 nan 8.150 nan 0.000 0.442 33 V N -0.084 119.910 119.914 0.134 0.000 2.295 33 V HA -0.233 3.853 4.120 -0.057 0.000 0.246 33 V C 3.053 179.249 176.094 0.170 0.000 1.049 33 V CA 1.939 64.385 62.300 0.243 0.000 1.024 33 V CB -1.310 30.591 31.823 0.131 0.000 0.648 33 V HN 0.602 nan 8.190 nan 0.000 0.447 34 A N 0.085 122.963 122.820 0.097 0.000 1.902 34 A HA -0.100 4.186 4.320 -0.057 0.000 0.217 34 A C 2.404 180.027 177.584 0.066 0.000 1.181 34 A CA 2.043 54.120 52.037 0.067 0.000 0.623 34 A CB -0.780 18.247 19.000 0.044 0.000 0.818 34 A HN 0.579 nan 8.150 nan 0.000 0.443 35 A N -0.559 122.306 122.820 0.076 0.000 1.972 35 A HA 0.265 4.551 4.320 -0.057 0.000 0.219 35 A C 2.099 179.722 177.584 0.064 0.000 1.169 35 A CA 1.708 53.784 52.037 0.065 0.000 0.635 35 A CB -0.587 18.453 19.000 0.067 0.000 0.810 35 A HN 1.118 nan 8.150 nan 0.000 0.446 36 A N 0.035 122.908 122.820 0.089 0.000 2.379 36 A HA 0.336 4.622 4.320 -0.057 0.000 0.236 36 A C 1.927 179.508 177.584 -0.006 0.000 1.272 36 A CA 0.916 52.973 52.037 0.033 0.000 0.886 36 A CB -0.614 18.388 19.000 0.003 0.000 0.962 36 A HN 0.763 nan 8.150 nan 0.000 0.504 37 S N -0.805 114.908 115.700 0.022 0.000 2.453 37 S HA 0.141 4.577 4.470 -0.057 0.000 0.231 37 S C 1.081 175.677 174.600 -0.007 0.000 1.005 37 S CA 1.274 59.477 58.200 0.004 0.000 0.949 37 S CB -0.286 62.926 63.200 0.021 0.000 0.774 37 S HN 0.778 nan 8.310 nan 0.000 0.510 38 K N 2.069 122.475 120.400 0.010 0.000 3.029 38 K HA 0.569 4.855 4.320 -0.057 0.000 0.169 38 K C -2.791 173.834 176.600 0.041 0.000 1.090 38 K CA -1.620 54.680 56.287 0.021 0.000 0.883 38 K CB -0.286 32.227 32.500 0.022 0.000 1.080 38 K HN 0.518 nan 8.250 nan 0.000 0.613 39 P HA 0.575 nan 4.420 nan 0.000 0.274 39 P C -0.420 176.936 177.300 0.094 0.000 1.246 39 P CA -0.317 62.825 63.100 0.069 0.000 0.795 39 P CB 1.584 33.334 31.700 0.084 0.000 1.006 40 A N 1.206 124.067 122.820 0.068 0.000 2.287 40 A HA 0.550 4.836 4.320 -0.057 0.000 0.317 40 A C -0.665 176.950 177.584 0.052 0.000 1.220 40 A CA -0.598 51.482 52.037 0.072 0.000 0.835 40 A CB 0.616 19.648 19.000 0.053 0.000 1.180 40 A HN 0.300 nan 8.150 nan 0.000 0.500 41 V N 3.000 122.960 119.914 0.076 0.000 2.407 41 V HA 0.394 4.480 4.120 -0.057 0.000 0.291 41 V C -0.082 176.088 176.094 0.127 0.000 1.018 41 V CA -0.464 61.846 62.300 0.017 0.000 0.842 41 V CB 1.434 33.176 31.823 -0.135 0.000 0.996 41 V HN 0.971 nan 8.190 nan 0.000 0.426 42 E N 5.227 125.472 120.200 0.076 0.000 2.158 42 E HA 0.659 4.975 4.350 -0.057 0.000 0.271 42 E C -1.455 175.225 176.600 0.133 0.000 0.911 42 E CA -0.572 55.917 56.400 0.149 0.000 0.767 42 E CB 1.550 31.340 29.700 0.150 0.000 1.120 42 E HN 0.654 nan 8.360 nan 0.000 0.405 43 I N 4.141 124.869 120.570 0.264 0.000 2.498 43 I HA 0.333 4.469 4.170 -0.057 0.000 0.290 43 I C -0.383 175.900 176.117 0.277 0.000 1.032 43 I CA -0.829 60.619 61.300 0.247 0.000 1.073 43 I CB 1.995 40.184 38.000 0.315 0.000 1.251 43 I HN 0.331 nan 8.210 nan 0.000 0.426 44 K N 6.503 127.058 120.400 0.258 0.000 2.425 44 K HA 0.362 4.648 4.320 -0.057 0.000 0.259 44 K C -1.066 175.529 176.600 -0.008 0.000 0.978 44 K CA -0.521 55.851 56.287 0.142 0.000 0.883 44 K CB 1.554 34.119 32.500 0.108 0.000 1.110 44 K HN 0.608 nan 8.250 nan 0.000 0.436 45 Q N 3.805 123.550 119.800 -0.092 0.000 2.322 45 Q HA 0.195 4.501 4.340 -0.057 0.000 0.265 45 Q C -1.223 174.618 176.000 -0.265 0.000 0.985 45 Q CA -0.436 55.121 55.803 -0.409 0.000 0.849 45 Q CB 1.369 29.878 28.738 -0.382 0.000 1.274 45 Q HN 0.559 nan 8.270 nan 0.000 0.449 46 E N 3.533 123.540 120.200 -0.322 0.000 2.346 46 E HA 0.320 4.636 4.350 -0.057 0.000 0.239 46 E C 0.163 176.665 176.600 -0.163 0.000 0.943 46 E CA -0.068 56.226 56.400 -0.176 0.000 0.751 46 E CB 1.245 30.868 29.700 -0.129 0.000 1.241 46 E HN 1.032 nan 8.360 nan 0.000 0.423 47 G N 3.783 112.521 108.800 -0.104 0.000 2.596 47 G HA2 -0.374 3.552 3.960 -0.057 0.000 0.304 47 G HA3 -0.374 3.552 3.960 -0.057 0.000 0.304 47 G C 0.507 175.423 174.900 0.026 0.000 1.189 47 G CA 0.422 45.512 45.100 -0.017 0.000 0.986 47 G HN 0.550 nan 8.290 nan 0.000 0.548 48 D N 1.504 121.979 120.400 0.124 0.000 2.349 48 D HA 0.245 4.851 4.640 -0.057 0.000 0.224 48 D C 1.060 177.422 176.300 0.103 0.000 1.029 48 D CA 1.079 55.244 54.000 0.275 0.000 0.879 48 D CB 0.015 41.002 40.800 0.312 0.000 0.906 48 D HN 0.340 nan 8.370 nan 0.000 0.528 49 T N 0.705 115.174 114.554 -0.142 0.000 2.767 49 T HA 0.394 4.710 4.350 -0.057 0.000 0.288 49 T C -0.251 174.140 174.700 -0.515 0.000 0.963 49 T CA -0.288 61.680 62.100 -0.220 0.000 1.019 49 T CB 0.621 69.403 68.868 -0.143 0.000 0.923 49 T HN -0.203 nan 8.240 nan 0.000 0.468 50 F N 2.111 121.705 119.950 -0.594 0.000 2.563 50 F HA 0.539 5.037 4.527 -0.050 0.000 0.316 50 F C -0.488 175.034 175.800 -0.462 0.000 1.076 50 F CA -1.300 56.316 58.000 -0.641 0.000 0.921 50 F CB 1.616 39.885 39.000 -1.220 0.000 1.209 50 F HN 0.509 nan 8.300 nan 0.000 0.462 51 Y N 3.949 124.144 120.300 -0.174 0.000 2.350 51 Y HA 0.770 5.287 4.550 -0.055 0.000 0.338 51 Y C -1.478 174.406 175.900 -0.027 0.000 0.961 51 Y CA -1.317 56.722 58.100 -0.102 0.000 1.100 51 Y CB 1.057 39.475 38.460 -0.071 0.000 1.179 51 Y HN 0.463 nan 8.280 nan 0.000 0.454 52 I N 7.051 127.276 120.570 -0.574 0.000 2.478 52 I HA 0.379 4.515 4.170 -0.057 0.000 0.287 52 I C -1.106 174.626 176.117 -0.642 0.000 1.042 52 I CA -0.933 60.082 61.300 -0.475 0.000 1.067 52 I CB 2.014 39.868 38.000 -0.242 0.000 1.233 52 I HN 0.529 nan 8.210 nan 0.000 0.431 53 K N 4.908 124.966 120.400 -0.569 0.000 2.394 53 K HA 0.567 4.853 4.320 -0.057 0.000 0.260 53 K C -1.129 175.361 176.600 -0.183 0.000 0.967 53 K CA -0.269 55.802 56.287 -0.359 0.000 0.855 53 K CB 1.636 33.983 32.500 -0.255 0.000 1.101 53 K HN 0.547 nan 8.250 nan 0.000 0.433 54 T N 2.206 116.670 114.554 -0.149 0.000 2.770 54 T HA 0.324 4.640 4.350 -0.057 0.000 0.283 54 T C -0.971 173.697 174.700 -0.054 0.000 0.988 54 T CA -0.538 61.496 62.100 -0.110 0.000 0.957 54 T CB 1.398 70.178 68.868 -0.147 0.000 0.930 54 T HN 0.416 nan 8.240 nan 0.000 0.443 55 S N 2.393 118.081 115.700 -0.020 0.000 2.519 55 S HA 0.678 5.114 4.470 -0.057 0.000 0.309 55 S C 0.543 175.152 174.600 0.014 0.000 1.100 55 S CA -0.949 57.253 58.200 0.003 0.000 1.059 55 S CB 1.614 64.823 63.200 0.015 0.000 1.008 55 S HN 0.884 nan 8.310 nan 0.000 0.478 56 T N -1.209 113.356 114.554 0.018 0.000 2.892 56 T HA 0.353 4.669 4.350 -0.057 0.000 0.280 56 T C 1.716 176.434 174.700 0.030 0.000 1.004 56 T CA 0.073 62.190 62.100 0.028 0.000 0.950 56 T CB 0.109 69.000 68.868 0.038 0.000 1.309 56 T HN 0.539 nan 8.240 nan 0.000 0.592 57 T N -1.261 113.313 114.554 0.033 0.000 2.881 57 T HA -0.093 4.223 4.350 -0.057 0.000 0.270 57 T C 1.703 176.419 174.700 0.027 0.000 1.068 57 T CA 1.502 63.619 62.100 0.029 0.000 1.131 57 T CB -0.806 68.079 68.868 0.029 0.000 0.871 57 T HN 0.997 nan 8.240 nan 0.000 0.479 58 V N -3.035 116.897 119.914 0.030 0.000 3.502 58 V HA 0.553 4.639 4.120 -0.057 0.000 0.288 58 V C 0.475 176.585 176.094 0.027 0.000 1.461 58 V CA -0.735 61.581 62.300 0.027 0.000 1.029 58 V CB -0.475 31.364 31.823 0.027 0.000 0.843 58 V HN 0.381 nan 8.190 nan 0.000 0.438 59 R N -0.028 120.489 120.500 0.027 0.000 2.651 59 R HA 0.693 4.999 4.340 -0.057 0.000 0.278 59 R C -1.390 174.921 176.300 0.018 0.000 1.010 59 R CA -0.071 56.044 56.100 0.024 0.000 0.896 59 R CB 2.428 32.745 30.300 0.029 0.000 1.211 59 R HN 0.298 nan 8.270 nan 0.000 0.456 60 T N 2.304 116.868 114.554 0.016 0.000 2.848 60 T HA 0.371 4.687 4.350 -0.057 0.000 0.285 60 T C -0.941 173.761 174.700 0.003 0.000 0.995 60 T CA -0.618 61.488 62.100 0.008 0.000 0.970 60 T CB 1.626 70.505 68.868 0.019 0.000 0.976 60 T HN 0.664 nan 8.240 nan 0.000 0.441 61 T N 0.798 115.340 114.554 -0.019 0.000 2.841 61 T HA 0.688 5.004 4.350 -0.057 0.000 0.283 61 T C -0.851 173.814 174.700 -0.057 0.000 1.000 61 T CA -0.882 61.204 62.100 -0.024 0.000 0.977 61 T CB 1.712 70.560 68.868 -0.034 0.000 0.979 61 T HN 0.493 nan 8.240 nan 0.000 0.446 62 E N 2.647 122.829 120.200 -0.030 0.000 2.216 62 E HA 0.497 4.813 4.350 -0.057 0.000 0.260 62 E C -0.464 176.130 176.600 -0.010 0.000 0.880 62 E CA -0.797 55.561 56.400 -0.070 0.000 0.765 62 E CB 1.859 31.595 29.700 0.061 0.000 1.174 62 E HN 0.819 nan 8.360 nan 0.000 0.417 63 I N 0.342 120.873 120.570 -0.065 0.000 2.603 63 I HA 0.581 4.717 4.170 -0.057 0.000 0.300 63 I C -0.697 175.447 176.117 0.045 0.000 1.017 63 I CA -0.849 60.494 61.300 0.071 0.000 1.098 63 I CB 1.815 39.922 38.000 0.177 0.000 1.279 63 I HN 0.197 nan 8.210 nan 0.000 0.437 64 N N 5.883 124.632 118.700 0.081 0.000 2.399 64 N HA 0.579 5.285 4.740 -0.057 0.000 0.284 64 N C -1.536 173.932 175.510 -0.070 0.000 1.025 64 N CA -0.220 52.845 53.050 0.025 0.000 0.885 64 N CB 2.323 40.868 38.487 0.096 0.000 1.339 64 N HN 0.707 nan 8.380 nan 0.000 0.487 65 F N -0.417 119.365 119.950 -0.281 0.000 2.645 65 F HA 0.579 5.078 4.527 -0.045 0.000 0.310 65 F C -0.876 174.845 175.800 -0.132 0.000 1.102 65 F CA -1.150 56.599 58.000 -0.418 0.000 0.952 65 F CB 1.591 39.849 39.000 -1.237 0.000 1.326 65 F HN 0.029 nan 8.300 nan 0.000 0.456 66 K N 2.125 122.601 120.400 0.127 0.000 2.221 66 K HA 0.661 4.947 4.320 -0.057 0.000 0.258 66 K C -1.201 175.554 176.600 0.259 0.000 0.944 66 K CA -0.904 55.469 56.287 0.143 0.000 0.823 66 K CB 2.032 34.585 32.500 0.088 0.000 1.113 66 K HN 0.740 nan 8.250 nan 0.000 0.431 67 V N 3.480 123.527 119.914 0.222 0.000 2.644 67 V HA 0.078 4.164 4.120 -0.057 0.000 0.305 67 V C 1.381 177.517 176.094 0.069 0.000 1.053 67 V CA 1.756 64.098 62.300 0.070 0.000 1.186 67 V CB 0.421 32.175 31.823 -0.115 0.000 0.895 67 V HN 1.174 nan 8.190 nan 0.000 0.490 68 G N 3.761 112.577 108.800 0.026 0.000 2.175 68 G HA2 -0.190 3.736 3.960 -0.057 0.000 0.244 68 G HA3 -0.190 3.736 3.960 -0.057 0.000 0.244 68 G C -0.045 174.889 174.900 0.057 0.000 0.982 68 G CA 0.155 45.276 45.100 0.035 0.000 0.641 68 G HN 0.706 nan 8.290 nan 0.000 0.527 69 E N 0.752 121.013 120.200 0.101 0.000 2.176 69 E HA 0.445 4.761 4.350 -0.057 0.000 0.267 69 E C -0.394 176.316 176.600 0.183 0.000 0.893 69 E CA -0.715 55.757 56.400 0.120 0.000 0.761 69 E CB 1.633 31.409 29.700 0.126 0.000 1.133 69 E HN 0.469 nan 8.360 nan 0.000 0.409 70 E N 2.238 122.510 120.200 0.120 0.000 2.392 70 E HA 0.187 4.503 4.350 -0.057 0.000 0.264 70 E C -0.664 176.066 176.600 0.216 0.000 1.024 70 E CA 0.289 56.748 56.400 0.097 0.000 0.903 70 E CB 0.384 30.083 29.700 -0.002 0.000 0.963 70 E HN 0.283 nan 8.360 nan 0.000 0.432 71 F N -0.918 119.032 119.950 -0.000 0.000 2.664 71 F HA 0.477 4.971 4.527 -0.056 0.000 0.317 71 F C -0.694 175.115 175.800 0.016 0.000 1.108 71 F CA -1.415 56.605 58.000 0.034 0.000 0.957 71 F CB 1.030 40.088 39.000 0.096 0.000 1.365 71 F HN 0.265 nan 8.300 nan 0.000 0.475 72 E N 0.998 121.254 120.200 0.094 0.000 2.216 72 E HA 0.468 4.784 4.350 -0.057 0.000 0.279 72 E C -0.942 175.705 176.600 0.078 0.000 0.997 72 E CA -0.312 56.080 56.400 -0.014 0.000 0.817 72 E CB 1.525 31.247 29.700 0.038 0.000 1.096 72 E HN 0.873 nan 8.360 nan 0.000 0.393 73 E N 2.905 123.089 120.200 -0.027 0.000 2.359 73 E HA 0.352 4.668 4.350 -0.057 0.000 0.223 73 E C -0.884 175.726 176.600 0.016 0.000 0.877 73 E CA -0.892 55.547 56.400 0.064 0.000 0.887 73 E CB 1.067 30.863 29.700 0.160 0.000 1.890 73 E HN 0.389 nan 8.360 nan 0.000 0.419 74 Q N 0.397 120.214 119.800 0.029 0.000 2.433 74 Q HA 0.391 4.697 4.340 -0.057 0.000 0.279 74 Q C -0.846 175.169 176.000 0.025 0.000 1.105 74 Q CA -0.939 54.874 55.803 0.016 0.000 0.815 74 Q CB 2.245 30.995 28.738 0.020 0.000 1.403 74 Q HN 0.693 nan 8.270 nan 0.000 0.435 75 T N -2.458 112.108 114.554 0.019 0.000 2.748 75 T HA 0.048 4.364 4.350 -0.057 0.000 0.304 75 T C 1.082 175.807 174.700 0.042 0.000 1.041 75 T CA -0.534 61.587 62.100 0.034 0.000 1.033 75 T CB 0.675 69.555 68.868 0.018 0.000 0.995 75 T HN 0.395 nan 8.240 nan 0.000 0.536 76 V N 1.229 121.179 119.914 0.060 0.000 2.490 76 V HA -0.111 3.975 4.120 -0.057 0.000 0.250 76 V C 2.041 178.172 176.094 0.062 0.000 1.061 76 V CA 2.448 64.796 62.300 0.080 0.000 1.064 76 V CB -0.991 30.908 31.823 0.126 0.000 0.670 76 V HN 1.042 nan 8.190 nan 0.000 0.461 77 D N -0.947 119.471 120.400 0.030 0.000 2.328 77 D HA 0.162 4.768 4.640 -0.057 0.000 0.226 77 D C 1.382 177.688 176.300 0.009 0.000 1.066 77 D CA 0.894 54.898 54.000 0.006 0.000 0.861 77 D CB 0.188 40.981 40.800 -0.012 0.000 0.912 77 D HN 0.660 nan 8.370 nan 0.000 0.521 78 G N 0.897 109.707 108.800 0.017 0.000 2.141 78 G HA2 -0.272 3.654 3.960 -0.057 0.000 0.231 78 G HA3 -0.272 3.654 3.960 -0.057 0.000 0.231 78 G C 0.038 174.943 174.900 0.008 0.000 0.984 78 G CA -0.395 44.713 45.100 0.014 0.000 0.660 78 G HN 0.408 nan 8.290 nan 0.000 0.525 79 R N 0.743 121.245 120.500 0.004 0.000 2.308 79 R HA 0.451 4.757 4.340 -0.057 0.000 0.305 79 R C -2.566 173.730 176.300 -0.006 0.000 1.053 79 R CA -1.833 54.265 56.100 -0.003 0.000 0.957 79 R CB 0.848 31.143 30.300 -0.008 0.000 1.022 79 R HN 0.071 nan 8.270 nan 0.000 0.461 80 P HA -0.037 nan 4.420 nan 0.000 0.265 80 P C -0.568 176.713 177.300 -0.032 0.000 1.193 80 P CA -0.240 62.852 63.100 -0.014 0.000 0.765 80 P CB 0.472 32.166 31.700 -0.009 0.000 0.823 81 C N 1.551 120.820 119.300 -0.052 0.000 3.090 81 C HA 0.675 5.101 4.460 -0.057 0.000 0.305 81 C C -0.694 174.211 174.990 -0.142 0.000 1.292 81 C CA -1.224 57.742 59.018 -0.087 0.000 1.482 81 C CB 1.487 29.174 27.740 -0.088 0.000 1.897 81 C HN 0.490 nan 8.230 nan 0.000 0.469 82 K N 1.765 122.066 120.400 -0.165 0.000 2.183 82 K HA 0.673 4.959 4.320 -0.057 0.000 0.274 82 K C -0.411 175.983 176.600 -0.343 0.000 1.009 82 K CA 0.146 56.292 56.287 -0.234 0.000 0.888 82 K CB 1.157 33.566 32.500 -0.152 0.000 1.078 82 K HN 0.884 nan 8.250 nan 0.000 0.459 83 S N 3.040 118.374 115.700 -0.610 0.000 2.566 83 S HA 0.601 5.037 4.470 -0.057 0.000 0.298 83 S C -1.637 172.602 174.600 -0.601 0.000 1.083 83 S CA -0.806 56.953 58.200 -0.736 0.000 0.978 83 S CB 1.376 63.879 63.200 -1.162 0.000 1.073 83 S HN 0.543 nan 8.310 nan 0.000 0.491 84 L N 2.723 123.712 121.223 -0.390 0.000 2.476 84 L HA 0.648 4.954 4.340 -0.057 0.000 0.269 84 L C -1.539 175.154 176.870 -0.295 0.000 0.965 84 L CA -0.377 54.337 54.840 -0.211 0.000 0.845 84 L CB 1.541 43.500 42.059 -0.166 0.000 1.259 84 L HN 0.455 nan 8.230 nan 0.000 0.403 85 V N 4.083 123.838 119.914 -0.265 0.000 2.472 85 V HA 0.897 4.983 4.120 -0.057 0.000 0.290 85 V C 0.346 176.245 176.094 -0.326 0.000 1.037 85 V CA -0.186 61.844 62.300 -0.450 0.000 0.908 85 V CB 1.096 32.544 31.823 -0.625 0.000 0.985 85 V HN 0.872 nan 8.190 nan 0.000 0.454 86 K N 2.810 123.006 120.400 -0.339 0.000 2.385 86 K HA 0.628 4.914 4.320 -0.057 0.000 0.248 86 K C -1.081 175.382 176.600 -0.228 0.000 0.955 86 K CA -0.797 55.355 56.287 -0.225 0.000 0.816 86 K CB 1.199 33.636 32.500 -0.105 0.000 1.250 86 K HN 0.699 nan 8.250 nan 0.000 0.434 87 W N 2.002 123.301 121.300 -0.001 0.000 2.356 87 W HA 0.239 4.866 4.660 -0.055 0.000 0.311 87 W C 1.493 178.017 176.519 0.009 0.000 1.328 87 W CA 0.006 57.363 57.345 0.021 0.000 1.251 87 W CB 1.224 30.720 29.460 0.060 0.000 1.280 87 W HN 1.052 nan 8.180 nan 0.000 0.524 88 E N 2.114 122.469 120.200 0.259 0.000 2.086 88 E HA -0.077 4.239 4.350 -0.057 0.000 0.190 88 E C 0.638 177.331 176.600 0.156 0.000 0.975 88 E CA 1.266 57.756 56.400 0.150 0.000 0.813 88 E CB 0.353 30.110 29.700 0.095 0.000 0.768 88 E HN 0.409 nan 8.360 nan 0.000 0.457 89 S N -2.192 113.628 115.700 0.198 0.000 2.727 89 S HA 0.452 4.888 4.470 -0.057 0.000 0.278 89 S C 0.906 175.566 174.600 0.100 0.000 1.186 89 S CA -0.186 58.087 58.200 0.121 0.000 0.836 89 S CB 0.836 64.090 63.200 0.091 0.000 1.186 89 S HN 0.085 nan 8.310 nan 0.000 0.499 90 E N 0.762 120.963 120.200 0.003 0.000 2.118 90 E HA -0.151 4.165 4.350 -0.057 0.000 0.195 90 E C 1.087 177.628 176.600 -0.098 0.000 0.992 90 E CA 2.056 58.386 56.400 -0.118 0.000 0.804 90 E CB -1.199 28.449 29.700 -0.086 0.000 0.741 90 E HN 0.768 nan 8.360 nan 0.000 0.458 91 N N -1.108 117.641 118.700 0.082 0.000 2.204 91 N HA 0.192 4.898 4.740 -0.057 0.000 0.219 91 N C -0.167 175.610 175.510 0.445 0.000 1.151 91 N CA 0.009 53.173 53.050 0.190 0.000 0.867 91 N CB 0.774 39.311 38.487 0.084 0.000 1.043 91 N HN 0.230 nan 8.380 nan 0.000 0.516 92 K N 2.008 122.720 120.400 0.519 0.000 2.565 92 K HA 0.312 4.598 4.320 -0.057 0.000 0.249 92 K C -1.358 175.515 176.600 0.456 0.000 0.958 92 K CA -0.597 55.960 56.287 0.451 0.000 0.806 92 K CB 1.144 33.798 32.500 0.256 0.000 1.194 92 K HN 0.014 nan 8.250 nan 0.000 0.434 93 M N 2.322 122.049 119.600 0.212 0.000 2.508 93 M HA 0.608 5.054 4.480 -0.057 0.000 0.327 93 M C -1.435 174.751 176.300 -0.190 0.000 1.160 93 M CA -0.811 54.398 55.300 -0.153 0.000 0.980 93 M CB 1.950 34.175 32.600 -0.625 0.000 1.693 93 M HN 0.181 nan 8.290 nan 0.000 0.452 94 V N 2.303 122.024 119.914 -0.320 0.000 2.656 94 V HA 0.512 4.598 4.120 -0.057 0.000 0.307 94 V C -1.141 174.571 176.094 -0.637 0.000 1.051 94 V CA -0.678 61.393 62.300 -0.382 0.000 0.893 94 V CB 1.838 33.536 31.823 -0.208 0.000 0.999 94 V HN 1.085 nan 8.190 nan 0.000 0.426 95 C N 3.954 122.703 119.300 -0.919 0.000 2.340 95 C HA 0.834 5.260 4.460 -0.057 0.000 0.323 95 C C 0.355 174.923 174.990 -0.704 0.000 1.260 95 C CA 0.138 58.500 59.018 -1.093 0.000 1.464 95 C CB 0.390 26.789 27.740 -2.234 0.000 2.156 95 C HN 1.131 nan 8.230 nan 0.000 0.476 96 E N 4.157 124.073 120.200 -0.474 0.000 2.216 96 E HA 0.607 4.923 4.350 -0.057 0.000 0.279 96 E C -0.806 175.610 176.600 -0.306 0.000 0.997 96 E CA -0.360 55.850 56.400 -0.316 0.000 0.817 96 E CB 1.015 30.579 29.700 -0.226 0.000 1.096 96 E HN 0.880 nan 8.360 nan 0.000 0.393 97 Q N -0.257 119.406 119.800 -0.227 0.000 2.342 97 Q HA 0.677 4.983 4.340 -0.057 0.000 0.267 97 Q C -0.476 175.441 176.000 -0.138 0.000 1.038 97 Q CA -0.860 54.828 55.803 -0.192 0.000 0.832 97 Q CB 2.000 30.662 28.738 -0.126 0.000 1.323 97 Q HN 0.618 nan 8.270 nan 0.000 0.448 98 K N 2.291 122.610 120.400 -0.135 0.000 2.471 98 K HA 0.454 4.741 4.320 -0.057 0.000 0.252 98 K C -0.811 175.738 176.600 -0.085 0.000 0.938 98 K CA -0.639 55.588 56.287 -0.099 0.000 0.796 98 K CB 0.870 33.312 32.500 -0.097 0.000 1.161 98 K HN 0.616 nan 8.250 nan 0.000 0.425 99 L N 2.615 123.801 121.223 -0.062 0.000 2.483 99 L HA 0.155 4.461 4.340 -0.057 0.000 0.276 99 L C 1.711 178.553 176.870 -0.048 0.000 1.213 99 L CA -0.243 54.567 54.840 -0.050 0.000 0.843 99 L CB 0.503 42.540 42.059 -0.037 0.000 1.107 99 L HN 0.759 nan 8.230 nan 0.000 0.487 100 L N 1.914 123.111 121.223 -0.042 0.000 2.156 100 L HA -0.045 4.262 4.340 -0.057 0.000 0.208 100 L C 1.071 177.925 176.870 -0.026 0.000 1.095 100 L CA 1.060 55.880 54.840 -0.035 0.000 0.770 100 L CB -0.545 41.496 42.059 -0.029 0.000 0.914 100 L HN 0.721 nan 8.230 nan 0.000 0.439 101 K N 0.444 120.830 120.400 -0.023 0.000 2.443 101 K HA 0.600 4.886 4.320 -0.057 0.000 0.252 101 K C 0.134 176.723 176.600 -0.019 0.000 0.933 101 K CA -0.017 56.260 56.287 -0.018 0.000 0.792 101 K CB 1.130 33.621 32.500 -0.014 0.000 1.185 101 K HN 0.291 nan 8.250 nan 0.000 0.425 102 G N 0.883 109.672 108.800 -0.018 0.000 2.632 102 G HA2 -0.089 3.837 3.960 -0.057 0.000 0.224 102 G HA3 -0.089 3.837 3.960 -0.057 0.000 0.224 102 G C -0.391 174.497 174.900 -0.020 0.000 1.341 102 G CA 0.145 45.235 45.100 -0.017 0.000 0.880 102 G HN 1.025 nan 8.290 nan 0.000 0.566 103 E N -1.108 119.081 120.200 -0.019 0.000 2.433 103 E HA 0.701 5.017 4.350 -0.057 0.000 0.273 103 E C 0.191 176.779 176.600 -0.020 0.000 0.950 103 E CA -0.454 55.934 56.400 -0.021 0.000 0.796 103 E CB 2.128 31.816 29.700 -0.019 0.000 1.330 103 E HN 1.662 nan 8.360 nan 0.000 0.455 104 G N 0.659 109.447 108.800 -0.021 0.000 2.349 104 G HA2 0.363 4.289 3.960 -0.057 0.000 0.294 104 G HA3 0.363 4.289 3.960 -0.057 0.000 0.294 104 G C -2.904 171.984 174.900 -0.020 0.000 1.380 104 G CA -0.896 44.193 45.100 -0.019 0.000 0.811 104 G HN 0.326 nan 8.290 nan 0.000 0.519 105 P HA 0.253 nan 4.420 nan 0.000 0.269 105 P C -0.307 176.981 177.300 -0.020 0.000 1.215 105 P CA -0.233 62.857 63.100 -0.017 0.000 0.780 105 P CB 0.574 32.267 31.700 -0.013 0.000 0.898 106 K N 1.685 122.072 120.400 -0.021 0.000 2.383 106 K HA 0.211 4.497 4.320 -0.057 0.000 0.286 106 K C -0.177 176.409 176.600 -0.023 0.000 1.051 106 K CA -0.017 56.253 56.287 -0.028 0.000 0.974 106 K CB -0.039 32.442 32.500 -0.031 0.000 0.968 106 K HN 0.606 nan 8.250 nan 0.000 0.475 107 T N 0.276 114.813 114.554 -0.028 0.000 2.912 107 T HA 0.632 4.948 4.350 -0.057 0.000 0.288 107 T C -0.408 174.272 174.700 -0.034 0.000 1.030 107 T CA -0.781 61.313 62.100 -0.010 0.000 1.020 107 T CB 1.657 70.532 68.868 0.011 0.000 1.056 107 T HN 0.564 nan 8.240 nan 0.000 0.480 108 S N 0.871 116.568 115.700 -0.006 0.000 2.643 108 S HA 0.834 5.270 4.470 -0.057 0.000 0.270 108 S C -1.683 172.964 174.600 0.079 0.000 1.166 108 S CA -1.179 56.980 58.200 -0.067 0.000 0.815 108 S CB 1.398 64.531 63.200 -0.112 0.000 1.139 108 S HN 1.321 nan 8.310 nan 0.000 0.472 109 W N 0.059 121.309 121.300 -0.084 0.000 3.074 109 W HA 0.707 5.352 4.660 -0.024 0.000 0.332 109 W C -1.618 174.845 176.519 -0.094 0.000 1.253 109 W CA -0.492 56.807 57.345 -0.076 0.000 1.180 109 W CB 0.801 30.211 29.460 -0.084 0.000 1.445 109 W HN 1.124 nan 8.180 nan 0.000 0.573 110 T N -0.037 114.737 114.554 0.367 0.000 2.900 110 T HA 0.736 5.052 4.350 -0.057 0.000 0.295 110 T C -1.117 173.791 174.700 0.347 0.000 1.044 110 T CA -0.945 61.302 62.100 0.245 0.000 0.995 110 T CB 2.809 71.736 68.868 0.099 0.000 1.072 110 T HN 0.596 nan 8.240 nan 0.000 0.473 111 R N 1.563 122.237 120.500 0.291 0.000 2.575 111 R HA 0.558 4.864 4.340 -0.057 0.000 0.293 111 R C -0.829 175.663 176.300 0.320 0.000 0.983 111 R CA -0.776 55.453 56.100 0.215 0.000 0.887 111 R CB 2.112 32.455 30.300 0.071 0.000 1.184 111 R HN 0.928 nan 8.270 nan 0.000 0.445 112 E N 3.090 123.485 120.200 0.326 0.000 2.340 112 E HA 0.377 4.693 4.350 -0.057 0.000 0.273 112 E C -1.476 175.215 176.600 0.151 0.000 0.891 112 E CA -1.043 55.555 56.400 0.330 0.000 0.757 112 E CB 2.127 31.952 29.700 0.209 0.000 1.231 112 E HN 0.164 nan 8.360 nan 0.000 0.439 113 L N 2.341 123.553 121.223 -0.017 0.000 2.307 113 L HA 0.410 4.716 4.340 -0.057 0.000 0.284 113 L C -0.178 176.659 176.870 -0.055 0.000 1.023 113 L CA 0.016 54.729 54.840 -0.212 0.000 0.810 113 L CB 1.725 43.426 42.059 -0.597 0.000 1.231 113 L HN 0.844 nan 8.230 nan 0.000 0.423 114 T N 0.475 115.024 114.554 -0.008 0.000 2.912 114 T HA 0.237 4.553 4.350 -0.057 0.000 0.280 114 T C 0.898 175.607 174.700 0.015 0.000 0.989 114 T CA -0.257 61.853 62.100 0.018 0.000 0.995 114 T CB 0.856 69.747 68.868 0.037 0.000 1.077 114 T HN 0.608 nan 8.240 nan 0.000 0.531 115 N N 0.241 118.951 118.700 0.017 0.000 2.223 115 N HA -0.116 4.590 4.740 -0.057 0.000 0.185 115 N C 1.159 176.682 175.510 0.021 0.000 1.016 115 N CA 1.243 54.301 53.050 0.014 0.000 0.863 115 N CB -0.377 38.117 38.487 0.012 0.000 0.983 115 N HN 0.615 nan 8.380 nan 0.000 0.429 116 D N -0.832 119.586 120.400 0.030 0.000 2.363 116 D HA 0.090 4.696 4.640 -0.057 0.000 0.226 116 D C 0.845 177.178 176.300 0.055 0.000 1.020 116 D CA 0.905 54.927 54.000 0.036 0.000 0.892 116 D CB -0.164 40.658 40.800 0.037 0.000 0.900 116 D HN 0.462 nan 8.370 nan 0.000 0.531 117 G N 1.636 110.479 108.800 0.071 0.000 2.132 117 G HA2 -0.270 3.656 3.960 -0.057 0.000 0.228 117 G HA3 -0.270 3.656 3.960 -0.057 0.000 0.228 117 G C -0.074 174.971 174.900 0.241 0.000 1.000 117 G CA -0.194 44.981 45.100 0.124 0.000 0.693 117 G HN 0.327 nan 8.290 nan 0.000 0.515 118 E N -0.777 119.533 120.200 0.183 0.000 2.313 118 E HA 0.619 4.935 4.350 -0.057 0.000 0.272 118 E C -0.044 176.635 176.600 0.131 0.000 1.038 118 E CA -0.828 55.703 56.400 0.220 0.000 0.863 118 E CB 1.734 31.512 29.700 0.131 0.000 1.060 118 E HN 0.254 nan 8.360 nan 0.000 0.402 119 L N 3.740 125.005 121.223 0.070 0.000 2.280 119 L HA 0.415 4.721 4.340 -0.057 0.000 0.287 119 L C -1.342 175.564 176.870 0.058 0.000 1.023 119 L CA -0.133 54.612 54.840 -0.157 0.000 0.819 119 L CB 0.664 42.265 42.059 -0.763 0.000 1.212 119 L HN 0.486 nan 8.230 nan 0.000 0.420 120 I N 6.043 126.654 120.570 0.069 0.000 2.321 120 I HA 0.287 4.423 4.170 -0.057 0.000 0.291 120 I C -0.691 175.494 176.117 0.112 0.000 0.998 120 I CA -0.678 60.683 61.300 0.103 0.000 1.227 120 I CB 1.517 39.568 38.000 0.084 0.000 1.368 120 I HN 0.486 nan 8.210 nan 0.000 0.466 121 L N 7.163 128.467 121.223 0.136 0.000 2.282 121 L HA 0.579 4.885 4.340 -0.057 0.000 0.288 121 L C -0.308 176.622 176.870 0.100 0.000 1.033 121 L CA 0.479 55.379 54.840 0.100 0.000 0.807 121 L CB 1.547 43.657 42.059 0.085 0.000 1.209 121 L HN 0.512 nan 8.230 nan 0.000 0.423 122 T N 6.111 120.737 114.554 0.120 0.000 2.856 122 T HA 0.684 5.000 4.350 -0.057 0.000 0.283 122 T C -0.397 174.393 174.700 0.150 0.000 1.008 122 T CA -0.468 61.699 62.100 0.112 0.000 0.997 122 T CB 1.409 70.334 68.868 0.096 0.000 0.992 122 T HN 0.578 nan 8.240 nan 0.000 0.454 123 M N 2.635 122.312 119.600 0.129 0.000 2.327 123 M HA 0.469 4.915 4.480 -0.057 0.000 0.298 123 M C -0.381 175.985 176.300 0.109 0.000 1.065 123 M CA -0.828 54.561 55.300 0.148 0.000 0.916 123 M CB 2.504 35.192 32.600 0.147 0.000 1.630 123 M HN 0.751 nan 8.290 nan 0.000 0.442 124 T N -0.079 114.529 114.554 0.091 0.000 2.863 124 T HA 0.903 5.219 4.350 -0.057 0.000 0.285 124 T C -0.818 173.907 174.700 0.041 0.000 1.009 124 T CA -0.846 61.287 62.100 0.055 0.000 0.989 124 T CB 1.977 70.864 68.868 0.032 0.000 1.004 124 T HN 0.767 nan 8.240 nan 0.000 0.455 125 A N 3.236 126.073 122.820 0.028 0.000 2.375 125 A HA 0.693 4.979 4.320 -0.057 0.000 0.291 125 A C 0.366 177.953 177.584 0.005 0.000 1.160 125 A CA -0.585 51.460 52.037 0.013 0.000 0.747 125 A CB 0.219 19.226 19.000 0.011 0.000 1.170 125 A HN 0.946 nan 8.150 nan 0.000 0.458 126 D N 1.399 121.797 120.400 -0.003 0.000 4.056 126 D HA -0.261 4.345 4.640 -0.057 0.000 0.169 126 D C 0.615 176.914 176.300 -0.001 0.000 0.744 126 D CA 2.477 56.474 54.000 -0.006 0.000 1.006 126 D CB -0.427 40.368 40.800 -0.007 0.000 0.448 126 D HN 0.807 nan 8.370 nan 0.000 0.412 127 D N 0.909 121.309 120.400 -0.000 0.000 2.340 127 D HA 0.129 4.735 4.640 -0.057 0.000 0.217 127 D C 0.210 176.515 176.300 0.008 0.000 1.081 127 D CA -0.010 53.991 54.000 0.003 0.000 0.842 127 D CB -0.041 40.760 40.800 0.001 0.000 0.934 127 D HN 0.173 nan 8.370 nan 0.000 0.511 128 V N 1.037 120.957 119.914 0.010 0.000 2.394 128 V HA 0.354 4.440 4.120 -0.057 0.000 0.282 128 V C 0.014 176.125 176.094 0.029 0.000 1.031 128 V CA -0.829 61.481 62.300 0.016 0.000 0.881 128 V CB 1.918 33.748 31.823 0.011 0.000 0.982 128 V HN -0.049 nan 8.190 nan 0.000 0.451 129 V N 4.253 124.188 119.914 0.035 0.000 2.495 129 V HA 0.430 4.516 4.120 -0.057 0.000 0.298 129 V C -0.163 175.968 176.094 0.061 0.000 1.031 129 V CA -0.565 61.764 62.300 0.048 0.000 0.871 129 V CB 1.829 33.676 31.823 0.040 0.000 0.988 129 V HN 1.021 nan 8.190 nan 0.000 0.432 130 C N 4.180 123.530 119.300 0.084 0.000 2.382 130 C HA 0.819 5.245 4.460 -0.057 0.000 0.327 130 C C 0.355 175.392 174.990 0.077 0.000 1.250 130 C CA 0.078 59.157 59.018 0.101 0.000 1.707 130 C CB 0.701 28.547 27.740 0.177 0.000 2.272 130 C HN 0.963 nan 8.230 nan 0.000 0.506 131 T N 5.771 120.357 114.554 0.053 0.000 2.824 131 T HA 0.577 4.893 4.350 -0.057 0.000 0.282 131 T C -0.638 174.057 174.700 -0.008 0.000 0.993 131 T CA -0.396 61.724 62.100 0.033 0.000 0.967 131 T CB 0.883 69.769 68.868 0.030 0.000 0.960 131 T HN 0.765 nan 8.240 nan 0.000 0.441 132 R N 1.616 122.103 120.500 -0.021 0.000 2.621 132 R HA 0.760 5.066 4.340 -0.057 0.000 0.292 132 R C -1.369 174.849 176.300 -0.137 0.000 0.969 132 R CA -0.831 55.185 56.100 -0.141 0.000 0.887 132 R CB 2.210 32.397 30.300 -0.189 0.000 1.180 132 R HN 0.357 nan 8.270 nan 0.000 0.450 133 V N 3.248 122.988 119.914 -0.290 0.000 2.604 133 V HA 0.538 4.624 4.120 -0.057 0.000 0.305 133 V C -1.168 174.749 176.094 -0.295 0.000 1.043 133 V CA -0.881 61.339 62.300 -0.134 0.000 0.888 133 V CB 1.497 33.294 31.823 -0.043 0.000 0.995 133 V HN 0.604 nan 8.190 nan 0.000 0.429 134 Y N 2.367 122.699 120.300 0.052 0.000 2.576 134 Y HA 0.817 5.332 4.550 -0.059 0.000 0.346 134 Y C 0.050 176.153 175.900 0.338 0.000 1.018 134 Y CA -1.109 57.089 58.100 0.162 0.000 1.050 134 Y CB 2.183 40.745 38.460 0.171 0.000 1.280 134 Y HN 0.560 nan 8.280 nan 0.000 0.474 135 V N -1.344 118.894 119.914 0.539 0.000 3.074 135 V HA 0.685 4.771 4.120 -0.057 0.000 0.314 135 V C -0.506 175.700 176.094 0.187 0.000 1.117 135 V CA -1.655 60.897 62.300 0.420 0.000 1.014 135 V CB 1.974 33.904 31.823 0.178 0.000 1.057 135 V HN 0.759 nan 8.190 nan 0.000 0.438 136 R N 1.294 121.618 120.500 -0.292 0.000 2.543 136 R HA 0.309 4.615 4.340 -0.057 0.000 0.277 136 R C 0.271 176.419 176.300 -0.252 0.000 1.074 136 R CA -0.175 55.562 56.100 -0.605 0.000 1.076 136 R CB 0.912 30.796 30.300 -0.694 0.000 0.993 136 R HN 0.933 nan 8.270 nan 0.000 0.459 137 E N 0.000 120.064 120.200 -0.226 0.000 2.725 137 E HA 0.000 4.316 4.350 -0.057 0.000 0.291 137 E CA 0.000 56.325 56.400 -0.125 0.000 0.976 137 E CB 0.000 29.652 29.700 -0.079 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440