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 3pmc_1_A DATA FIRST_RESID 5 DATA SEQUENCE KCLLCRYLKE RQEKFISDWK KKVIIRERDP YKEEIIKNGE HLLSAFIMYL DATA SEQUENCE KEEISLQEIE ITSKKIARER IDAKVNIAEF IHNTNVAKIE IMNILTLLNP DATA SEQUENCE DLQQYQALVK KINQFFDHLI YYTVHSYYEQ KA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.576 176.600 -0.041 0.000 0.988 5 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 5 K CB 0.000 32.473 32.500 -0.045 0.000 1.064 6 C N 1.495 120.771 119.300 -0.040 0.000 3.027 6 C HA 0.379 4.841 4.460 0.003 0.000 0.350 6 C C 1.313 176.292 174.990 -0.019 0.000 1.042 6 C CA -0.746 58.246 59.018 -0.043 0.000 1.350 6 C CB -0.213 27.478 27.740 -0.082 0.000 1.809 6 C HN 0.503 nan 8.230 nan 0.000 0.513 7 L N 2.898 124.123 121.223 0.004 0.000 2.201 7 L HA -0.073 4.269 4.340 0.003 0.000 0.212 7 L C 2.252 179.161 176.870 0.065 0.000 1.105 7 L CA 0.968 55.829 54.840 0.036 0.000 0.775 7 L CB -0.211 41.873 42.059 0.041 0.000 0.913 7 L HN 0.736 nan 8.230 nan 0.000 0.440 8 L N -0.432 120.811 121.223 0.034 0.000 2.042 8 L HA -0.253 4.089 4.340 0.003 0.000 0.210 8 L C 2.563 179.477 176.870 0.073 0.000 1.076 8 L CA 1.843 56.712 54.840 0.050 0.000 0.749 8 L CB -0.663 41.410 42.059 0.023 0.000 0.893 8 L HN 0.243 nan 8.230 nan 0.000 0.432 9 C N -0.289 119.011 119.300 0.001 0.000 2.413 9 C HA -0.133 4.329 4.460 0.003 0.000 0.276 9 C C 2.822 177.818 174.990 0.010 0.000 1.236 9 C CA 0.735 59.734 59.018 -0.032 0.000 1.735 9 C CB -1.077 26.608 27.740 -0.091 0.000 2.031 9 C HN 0.497 nan 8.230 nan 0.000 0.474 10 R N -0.548 119.969 120.500 0.028 0.000 2.081 10 R HA -0.141 4.200 4.340 0.003 0.000 0.235 10 R C 2.132 178.465 176.300 0.055 0.000 1.131 10 R CA 1.682 57.800 56.100 0.029 0.000 0.960 10 R CB -0.955 29.364 30.300 0.032 0.000 0.856 10 R HN 0.751 nan 8.270 nan 0.000 0.436 11 Y N 1.634 121.930 120.300 -0.005 0.000 2.114 11 Y HA -0.206 4.346 4.550 0.003 0.000 0.284 11 Y C 2.253 178.157 175.900 0.006 0.000 1.143 11 Y CA 1.611 59.718 58.100 0.011 0.000 1.135 11 Y CB -0.344 38.132 38.460 0.026 0.000 0.980 11 Y HN -0.071 nan 8.280 nan 0.000 0.499 12 L N 0.081 121.440 121.223 0.227 0.000 2.046 12 L HA -0.215 4.127 4.340 0.003 0.000 0.208 12 L C 2.497 179.350 176.870 -0.028 0.000 1.077 12 L CA 1.747 56.634 54.840 0.079 0.000 0.747 12 L CB -0.533 41.535 42.059 0.015 0.000 0.896 12 L HN 0.140 nan 8.230 nan 0.000 0.432 13 K N 0.020 120.405 120.400 -0.025 0.000 2.026 13 K HA -0.193 4.129 4.320 0.003 0.000 0.208 13 K C 2.128 178.698 176.600 -0.050 0.000 1.048 13 K CA 1.242 57.505 56.287 -0.039 0.000 0.929 13 K CB 0.088 32.567 32.500 -0.034 0.000 0.713 13 K HN 0.073 nan 8.250 nan 0.000 0.439 14 E N 0.149 120.303 120.200 -0.077 0.000 2.107 14 E HA -0.075 4.277 4.350 0.003 0.000 0.191 14 E C 1.383 177.911 176.600 -0.121 0.000 0.982 14 E CA 0.900 57.240 56.400 -0.101 0.000 0.809 14 E CB 0.152 29.773 29.700 -0.132 0.000 0.756 14 E HN 0.189 nan 8.360 nan 0.000 0.459 15 R N 0.994 121.390 120.500 -0.172 0.000 2.427 15 R HA 0.049 4.391 4.340 0.003 0.000 0.262 15 R C 1.794 178.105 176.300 0.019 0.000 0.943 15 R CA 0.069 56.086 56.100 -0.138 0.000 1.081 15 R CB 0.255 30.358 30.300 -0.330 0.000 1.166 15 R HN 0.246 nan 8.270 nan 0.000 0.534 16 Q N 0.740 120.548 119.800 0.014 0.000 2.061 16 Q HA -0.171 4.171 4.340 0.003 0.000 0.204 16 Q C 1.327 177.399 176.000 0.121 0.000 0.984 16 Q CA 1.729 57.566 55.803 0.055 0.000 0.846 16 Q CB -0.299 28.444 28.738 0.008 0.000 0.902 16 Q HN 0.313 nan 8.270 nan 0.000 0.421 17 E N 0.444 120.695 120.200 0.086 0.000 2.077 17 E HA -0.201 4.151 4.350 0.003 0.000 0.193 17 E C 1.935 178.608 176.600 0.122 0.000 0.989 17 E CA 1.295 57.754 56.400 0.098 0.000 0.800 17 E CB -0.089 29.649 29.700 0.065 0.000 0.746 17 E HN 0.237 nan 8.360 nan 0.000 0.452 18 K N 1.122 121.588 120.400 0.110 0.000 2.057 18 K HA -0.158 4.164 4.320 0.003 0.000 0.206 18 K C 1.768 178.468 176.600 0.166 0.000 1.050 18 K CA 1.043 57.397 56.287 0.112 0.000 0.935 18 K CB -0.633 31.914 32.500 0.077 0.000 0.715 18 K HN 0.071 nan 8.250 nan 0.000 0.439 19 F N 0.786 120.779 119.950 0.070 0.000 2.095 19 F HA -0.187 4.342 4.527 0.003 0.000 0.298 19 F C 1.707 177.589 175.800 0.137 0.000 1.104 19 F CA 1.509 59.566 58.000 0.095 0.000 1.232 19 F CB -0.111 38.928 39.000 0.064 0.000 0.987 19 F HN -0.015 nan 8.300 nan 0.000 0.475 20 I N -0.599 120.191 120.570 0.366 0.000 2.252 20 I HA -0.245 3.927 4.170 0.003 0.000 0.245 20 I C 2.614 178.915 176.117 0.307 0.000 1.102 20 I CA 1.283 62.802 61.300 0.365 0.000 1.385 20 I CB -1.646 36.536 38.000 0.302 0.000 1.064 20 I HN 0.156 nan 8.210 nan 0.000 0.414 21 S N 0.677 116.488 115.700 0.186 0.000 2.359 21 S HA -0.188 4.284 4.470 0.003 0.000 0.224 21 S C 1.575 176.220 174.600 0.076 0.000 1.035 21 S CA 1.555 59.827 58.200 0.121 0.000 1.018 21 S CB -0.130 63.121 63.200 0.087 0.000 0.876 21 S HN 0.423 nan 8.310 nan 0.000 0.448 22 D N -0.350 120.074 120.400 0.040 0.000 2.144 22 D HA -0.094 4.548 4.640 0.003 0.000 0.200 22 D C 1.416 177.704 176.300 -0.019 0.000 0.978 22 D CA 0.709 54.698 54.000 -0.019 0.000 0.833 22 D CB -0.374 40.383 40.800 -0.070 0.000 0.961 22 D HN 0.580 nan 8.370 nan 0.000 0.470 23 W N 2.512 123.669 121.300 -0.239 0.000 2.355 23 W HA -0.143 4.520 4.660 0.006 0.000 0.309 23 W C 2.164 178.636 176.519 -0.079 0.000 1.206 23 W CA 1.453 58.673 57.345 -0.209 0.000 1.284 23 W CB -0.142 29.183 29.460 -0.225 0.000 1.145 23 W HN -0.169 nan 8.180 nan 0.000 0.502 24 K N 0.411 120.761 120.400 -0.084 0.000 2.211 24 K HA -0.214 4.108 4.320 0.003 0.000 0.204 24 K C 1.724 178.189 176.600 -0.225 0.000 1.047 24 K CA 1.434 57.561 56.287 -0.266 0.000 0.935 24 K CB -0.130 32.349 32.500 -0.035 0.000 0.728 24 K HN -0.012 nan 8.250 nan 0.000 0.452 25 K N 0.545 120.865 120.400 -0.133 0.000 2.439 25 K HA -0.061 4.261 4.320 0.003 0.000 0.197 25 K C 1.220 177.751 176.600 -0.116 0.000 1.041 25 K CA 0.992 57.219 56.287 -0.100 0.000 0.970 25 K CB 0.173 32.639 32.500 -0.056 0.000 0.773 25 K HN 0.213 nan 8.250 nan 0.000 0.479 26 K N 0.607 120.904 120.400 -0.170 0.000 2.373 26 K HA 0.089 4.411 4.320 0.003 0.000 0.200 26 K C 0.550 177.080 176.600 -0.117 0.000 1.054 26 K CA -0.062 56.150 56.287 -0.125 0.000 1.065 26 K CB 0.954 33.387 32.500 -0.112 0.000 0.886 26 K HN -0.024 nan 8.250 nan 0.000 0.546 27 V N -0.634 119.122 119.914 -0.262 0.000 2.997 27 V HA 0.416 4.537 4.120 0.003 0.000 0.311 27 V C 0.192 176.222 176.094 -0.107 0.000 1.066 27 V CA -1.027 61.145 62.300 -0.215 0.000 1.039 27 V CB 1.181 32.652 31.823 -0.588 0.000 1.081 27 V HN -0.007 nan 8.190 nan 0.000 0.467 28 I N 3.107 123.655 120.570 -0.037 0.000 2.294 28 I HA 0.441 4.613 4.170 0.003 0.000 0.295 28 I C -0.442 175.641 176.117 -0.055 0.000 1.098 28 I CA 0.462 61.718 61.300 -0.074 0.000 1.277 28 I CB -0.125 37.807 38.000 -0.114 0.000 1.434 28 I HN 0.461 nan 8.210 nan 0.000 0.498 29 I N 6.411 126.941 120.570 -0.067 0.000 2.534 29 I HA 0.378 4.549 4.170 0.003 0.000 0.286 29 I C -0.267 175.832 176.117 -0.030 0.000 1.094 29 I CA -0.616 60.660 61.300 -0.040 0.000 1.055 29 I CB 1.619 39.580 38.000 -0.064 0.000 1.225 29 I HN 0.480 nan 8.210 nan 0.000 0.435 30 R N 4.541 125.035 120.500 -0.009 0.000 2.486 30 R HA 0.324 4.666 4.340 0.003 0.000 0.286 30 R C 0.672 176.971 176.300 -0.002 0.000 0.999 30 R CA -0.794 55.300 56.100 -0.010 0.000 0.993 30 R CB 1.628 31.925 30.300 -0.005 0.000 1.084 30 R HN 0.525 nan 8.270 nan 0.000 0.487 31 E N 2.175 122.371 120.200 -0.007 0.000 2.204 31 E HA -0.211 4.141 4.350 0.003 0.000 0.195 31 E C 1.588 178.186 176.600 -0.004 0.000 0.990 31 E CA 1.258 57.656 56.400 -0.004 0.000 0.821 31 E CB 0.081 29.777 29.700 -0.007 0.000 0.750 31 E HN 0.494 nan 8.360 nan 0.000 0.477 32 R N 1.290 121.789 120.500 -0.003 0.000 2.316 32 R HA 0.027 4.369 4.340 0.003 0.000 0.202 32 R C 0.663 176.963 176.300 0.001 0.000 1.029 32 R CA 0.246 56.343 56.100 -0.004 0.000 1.018 32 R CB -0.132 30.166 30.300 -0.003 0.000 0.888 32 R HN -0.148 nan 8.270 nan 0.000 0.471 33 D N 2.859 123.267 120.400 0.013 0.000 2.401 33 D HA 0.029 4.670 4.640 0.003 0.000 0.254 33 D C -1.298 175.006 176.300 0.007 0.000 1.192 33 D CA -1.964 52.057 54.000 0.036 0.000 0.885 33 D CB 1.532 42.370 40.800 0.063 0.000 1.147 33 D HN 0.053 nan 8.370 nan 0.000 0.478 34 P HA -0.124 nan 4.420 nan 0.000 0.226 34 P C 0.259 177.342 177.300 -0.361 0.000 1.153 34 P CA 0.932 63.915 63.100 -0.195 0.000 0.777 34 P CB 0.035 31.591 31.700 -0.239 0.000 0.794 35 Y N 0.180 120.504 120.300 0.039 0.000 2.720 35 Y HA 0.191 4.745 4.550 0.006 0.000 0.268 35 Y C 2.116 178.052 175.900 0.060 0.000 1.142 35 Y CA -0.652 57.478 58.100 0.050 0.000 1.193 35 Y CB 0.104 38.597 38.460 0.056 0.000 1.176 35 Y HN -0.071 nan 8.280 nan 0.000 0.542 36 K N -0.276 120.202 120.400 0.130 0.000 2.074 36 K HA -0.245 4.077 4.320 0.003 0.000 0.209 36 K C 0.850 177.523 176.600 0.121 0.000 1.048 36 K CA 2.264 58.615 56.287 0.107 0.000 0.926 36 K CB -0.087 32.445 32.500 0.054 0.000 0.713 36 K HN 0.257 nan 8.250 nan 0.000 0.444 37 E N 0.886 121.153 120.200 0.112 0.000 2.107 37 E HA -0.099 4.253 4.350 0.003 0.000 0.191 37 E C 2.024 178.718 176.600 0.156 0.000 0.982 37 E CA 0.936 57.405 56.400 0.116 0.000 0.809 37 E CB 0.006 29.758 29.700 0.086 0.000 0.756 37 E HN 0.310 nan 8.360 nan 0.000 0.459 38 E N 0.350 120.668 120.200 0.197 0.000 2.150 38 E HA -0.095 4.257 4.350 0.003 0.000 0.193 38 E C 2.052 178.775 176.600 0.206 0.000 0.985 38 E CA 0.514 57.037 56.400 0.204 0.000 0.814 38 E CB -0.113 29.740 29.700 0.254 0.000 0.752 38 E HN 0.356 nan 8.360 nan 0.000 0.466 39 I N 0.840 121.546 120.570 0.226 0.000 2.163 39 I HA -0.289 3.883 4.170 0.003 0.000 0.243 39 I C 2.062 178.393 176.117 0.357 0.000 1.085 39 I CA 0.783 62.247 61.300 0.274 0.000 1.347 39 I CB -0.250 37.893 38.000 0.238 0.000 1.044 39 I HN 0.093 nan 8.210 nan 0.000 0.408 40 I N 0.886 121.641 120.570 0.309 0.000 2.252 40 I HA -0.233 3.938 4.170 0.003 0.000 0.245 40 I C 2.410 178.695 176.117 0.280 0.000 1.102 40 I CA 1.635 63.154 61.300 0.365 0.000 1.385 40 I CB -1.246 36.910 38.000 0.260 0.000 1.064 40 I HN 0.250 nan 8.210 nan 0.000 0.414 41 K N 0.687 121.214 120.400 0.211 0.000 2.057 41 K HA -0.149 4.173 4.320 0.003 0.000 0.207 41 K C 1.874 178.584 176.600 0.184 0.000 1.049 41 K CA 1.209 57.598 56.287 0.170 0.000 0.931 41 K CB -0.168 32.410 32.500 0.131 0.000 0.714 41 K HN 0.297 nan 8.250 nan 0.000 0.440 42 N N 0.604 119.423 118.700 0.199 0.000 2.120 42 N HA -0.122 4.619 4.740 0.003 0.000 0.188 42 N C 1.944 177.573 175.510 0.199 0.000 1.024 42 N CA 1.474 54.651 53.050 0.211 0.000 0.852 42 N CB -0.668 37.944 38.487 0.208 0.000 1.003 42 N HN 0.322 nan 8.380 nan 0.000 0.424 43 G N 1.110 110.019 108.800 0.182 0.000 2.418 43 G HA2 -0.237 3.725 3.960 0.003 0.000 0.217 43 G HA3 -0.237 3.725 3.960 0.003 0.000 0.217 43 G C 1.479 176.348 174.900 -0.052 0.000 1.158 43 G CA 0.672 45.746 45.100 -0.044 0.000 0.771 43 G HN 0.371 nan 8.290 nan 0.000 0.545 44 E N -0.453 119.786 120.200 0.066 0.000 2.051 44 E HA -0.171 4.180 4.350 0.003 0.000 0.192 44 E C 2.179 178.825 176.600 0.077 0.000 0.991 44 E CA 1.210 57.652 56.400 0.070 0.000 0.799 44 E CB -0.226 29.544 29.700 0.116 0.000 0.748 44 E HN 0.640 nan 8.360 nan 0.000 0.449 45 H N 0.704 119.799 119.070 0.042 0.000 2.321 45 H HA -0.049 4.509 4.556 0.002 0.000 0.300 45 H C 1.890 177.250 175.328 0.053 0.000 1.087 45 H CA 1.480 57.556 56.048 0.046 0.000 1.319 45 H CB -0.177 29.618 29.762 0.055 0.000 1.379 45 H HN 0.051 nan 8.280 nan 0.000 0.501 46 L N -0.462 120.711 121.223 -0.083 0.000 2.217 46 L HA -0.082 4.260 4.340 0.003 0.000 0.211 46 L C 2.305 179.131 176.870 -0.074 0.000 1.107 46 L CA 0.508 55.307 54.840 -0.070 0.000 0.783 46 L CB -0.258 41.856 42.059 0.093 0.000 0.919 46 L HN 0.302 nan 8.230 nan 0.000 0.442 47 L N -0.747 120.401 121.223 -0.124 0.000 2.046 47 L HA -0.166 4.176 4.340 0.003 0.000 0.208 47 L C 2.559 179.358 176.870 -0.118 0.000 1.077 47 L CA 1.760 56.497 54.840 -0.171 0.000 0.747 47 L CB -0.481 41.446 42.059 -0.221 0.000 0.896 47 L HN 0.073 nan 8.230 nan 0.000 0.432 48 S N -0.094 115.539 115.700 -0.111 0.000 2.368 48 S HA -0.160 4.312 4.470 0.003 0.000 0.225 48 S C 2.092 176.617 174.600 -0.125 0.000 1.030 48 S CA 1.131 59.273 58.200 -0.097 0.000 0.999 48 S CB -0.641 62.528 63.200 -0.052 0.000 0.844 48 S HN 0.673 nan 8.310 nan 0.000 0.459 49 A N 0.870 123.584 122.820 -0.177 0.000 1.930 49 A HA -0.044 4.278 4.320 0.003 0.000 0.217 49 A C 1.884 179.416 177.584 -0.086 0.000 1.175 49 A CA 1.281 53.259 52.037 -0.098 0.000 0.627 49 A CB -0.855 18.094 19.000 -0.085 0.000 0.815 49 A HN 0.530 nan 8.150 nan 0.000 0.443 50 F N 0.605 120.258 119.950 -0.496 0.000 2.126 50 F HA -0.194 4.336 4.527 0.004 0.000 0.299 50 F C 1.930 177.470 175.800 -0.432 0.000 1.096 50 F CA 1.936 59.347 58.000 -0.981 0.000 1.255 50 F CB -0.160 38.150 39.000 -1.149 0.000 0.997 50 F HN 0.185 nan 8.300 nan 0.000 0.479 51 I N 0.142 120.491 120.570 -0.369 0.000 2.179 51 I HA -0.364 3.808 4.170 0.003 0.000 0.242 51 I C 2.419 178.361 176.117 -0.291 0.000 1.088 51 I CA 1.624 62.717 61.300 -0.345 0.000 1.357 51 I CB -0.435 37.471 38.000 -0.158 0.000 1.051 51 I HN 0.226 nan 8.210 nan 0.000 0.409 52 M N -0.938 118.552 119.600 -0.183 0.000 2.159 52 M HA -0.246 4.236 4.480 0.003 0.000 0.263 52 M C 2.446 178.683 176.300 -0.106 0.000 1.063 52 M CA 1.851 57.083 55.300 -0.114 0.000 1.110 52 M CB -0.586 31.985 32.600 -0.048 0.000 1.374 52 M HN 0.249 nan 8.290 nan 0.000 0.411 53 Y N 1.167 121.315 120.300 -0.254 0.000 2.200 53 Y HA -0.196 4.356 4.550 0.003 0.000 0.290 53 Y C 1.951 177.678 175.900 -0.288 0.000 1.137 53 Y CA 1.329 59.303 58.100 -0.211 0.000 1.163 53 Y CB -0.243 38.146 38.460 -0.119 0.000 0.988 53 Y HN 0.002 nan 8.280 nan 0.000 0.518 54 L N 0.745 121.648 121.223 -0.534 0.000 2.079 54 L HA -0.205 4.137 4.340 0.003 0.000 0.210 54 L C 1.968 178.606 176.870 -0.386 0.000 1.081 54 L CA 1.794 56.307 54.840 -0.546 0.000 0.752 54 L CB -0.817 40.888 42.059 -0.590 0.000 0.896 54 L HN 0.156 nan 8.230 nan 0.000 0.433 55 K N -0.209 120.011 120.400 -0.301 0.000 2.487 55 K HA 0.027 4.349 4.320 0.003 0.000 0.192 55 K C 0.039 176.525 176.600 -0.191 0.000 1.027 55 K CA 0.086 56.249 56.287 -0.207 0.000 1.054 55 K CB 0.049 32.456 32.500 -0.154 0.000 0.824 55 K HN 0.277 nan 8.250 nan 0.000 0.510 56 E N -0.219 119.829 120.200 -0.253 0.000 2.637 56 E HA -0.266 4.086 4.350 0.003 0.000 0.265 56 E C -0.073 176.458 176.600 -0.115 0.000 1.073 56 E CA 0.555 56.827 56.400 -0.214 0.000 0.778 56 E CB -1.386 28.199 29.700 -0.191 0.000 1.362 56 E HN 0.475 nan 8.360 nan 0.000 0.413 57 E N -0.186 119.961 120.200 -0.088 0.000 2.415 57 E HA 0.132 4.484 4.350 0.003 0.000 0.197 57 E C 1.082 177.678 176.600 -0.006 0.000 1.007 57 E CA 0.717 57.090 56.400 -0.045 0.000 0.890 57 E CB 0.369 30.041 29.700 -0.048 0.000 0.891 57 E HN 0.482 nan 8.360 nan 0.000 0.496 58 I N -2.352 118.236 120.570 0.031 0.000 3.042 58 I HA 0.464 4.636 4.170 0.003 0.000 0.310 58 I C -0.213 175.988 176.117 0.140 0.000 1.117 58 I CA -1.236 60.107 61.300 0.071 0.000 1.003 58 I CB 2.142 40.191 38.000 0.082 0.000 1.228 58 I HN -0.239 nan 8.210 nan 0.000 0.443 59 S N 3.265 119.017 115.700 0.087 0.000 2.687 59 S HA 0.520 4.992 4.470 0.003 0.000 0.283 59 S C 0.800 175.386 174.600 -0.024 0.000 1.170 59 S CA -0.887 57.359 58.200 0.078 0.000 1.008 59 S CB 1.656 64.858 63.200 0.003 0.000 1.026 59 S HN 0.783 nan 8.310 nan 0.000 0.541 60 L N 0.843 121.965 121.223 -0.168 0.000 2.127 60 L HA -0.127 4.215 4.340 0.003 0.000 0.211 60 L C 3.021 179.685 176.870 -0.344 0.000 1.089 60 L CA 1.238 55.820 54.840 -0.429 0.000 0.757 60 L CB -0.540 41.069 42.059 -0.751 0.000 0.899 60 L HN 0.808 nan 8.230 nan 0.000 0.434 61 Q N 0.997 120.643 119.800 -0.257 0.000 2.234 61 Q HA -0.250 4.091 4.340 0.003 0.000 0.206 61 Q C 1.688 177.624 176.000 -0.107 0.000 0.980 61 Q CA 1.635 57.335 55.803 -0.172 0.000 0.869 61 Q CB -0.018 28.651 28.738 -0.115 0.000 0.912 61 Q HN 0.611 nan 8.270 nan 0.000 0.436 62 E N 0.194 120.349 120.200 -0.075 0.000 2.418 62 E HA -0.108 4.243 4.350 0.003 0.000 0.197 62 E C 1.850 178.445 176.600 -0.008 0.000 1.026 62 E CA 0.843 57.229 56.400 -0.023 0.000 0.862 62 E CB -0.156 29.549 29.700 0.008 0.000 0.799 62 E HN 0.600 nan 8.360 nan 0.000 0.518 63 I N -2.298 118.239 120.570 -0.055 0.000 3.793 63 I HA 0.089 4.261 4.170 0.003 0.000 0.315 63 I C 1.453 177.535 176.117 -0.057 0.000 1.275 63 I CA 0.260 61.532 61.300 -0.047 0.000 1.214 63 I CB 0.127 38.035 38.000 -0.154 0.000 1.018 63 I HN -0.135 nan 8.210 nan 0.000 0.439 64 E N 1.453 121.598 120.200 -0.091 0.000 2.110 64 E HA -0.200 4.152 4.350 0.003 0.000 0.193 64 E C 2.050 178.636 176.600 -0.024 0.000 0.988 64 E CA 1.336 57.672 56.400 -0.107 0.000 0.804 64 E CB -0.105 29.481 29.700 -0.189 0.000 0.745 64 E HN 0.542 nan 8.360 nan 0.000 0.458 65 I N 0.994 121.558 120.570 -0.010 0.000 2.286 65 I HA -0.250 3.922 4.170 0.003 0.000 0.248 65 I C 2.021 178.141 176.117 0.005 0.000 1.115 65 I CA 1.581 62.883 61.300 0.003 0.000 1.392 65 I CB -0.196 37.807 38.000 0.004 0.000 1.065 65 I HN 0.000 nan 8.210 nan 0.000 0.418 66 T N -0.365 114.206 114.554 0.028 0.000 2.821 66 T HA -0.112 4.240 4.350 0.003 0.000 0.267 66 T C 2.045 176.750 174.700 0.009 0.000 1.046 66 T CA 1.597 63.724 62.100 0.046 0.000 1.139 66 T CB -0.314 68.641 68.868 0.146 0.000 0.871 66 T HN 0.339 nan 8.240 nan 0.000 0.454 67 S N 1.295 116.991 115.700 -0.007 0.000 2.370 67 S HA -0.099 4.373 4.470 0.003 0.000 0.226 67 S C 2.053 176.617 174.600 -0.059 0.000 1.033 67 S CA 1.100 59.275 58.200 -0.043 0.000 1.011 67 S CB -0.183 63.010 63.200 -0.013 0.000 0.852 67 S HN 0.525 nan 8.310 nan 0.000 0.457 68 K N 1.139 121.525 120.400 -0.022 0.000 2.097 68 K HA -0.072 4.250 4.320 0.003 0.000 0.205 68 K C 2.266 178.832 176.600 -0.057 0.000 1.050 68 K CA 0.995 57.267 56.287 -0.025 0.000 0.938 68 K CB -0.125 32.374 32.500 -0.000 0.000 0.718 68 K HN 0.263 nan 8.250 nan 0.000 0.442 69 K N 1.550 121.916 120.400 -0.058 0.000 2.026 69 K HA -0.143 4.179 4.320 0.003 0.000 0.208 69 K C 2.041 178.569 176.600 -0.120 0.000 1.048 69 K CA 1.298 57.535 56.287 -0.084 0.000 0.929 69 K CB -0.116 32.347 32.500 -0.062 0.000 0.713 69 K HN 0.024 nan 8.250 nan 0.000 0.439 70 I N 1.372 121.881 120.570 -0.102 0.000 2.163 70 I HA -0.302 3.869 4.170 0.003 0.000 0.243 70 I C 2.587 178.616 176.117 -0.147 0.000 1.085 70 I CA 1.392 62.615 61.300 -0.128 0.000 1.347 70 I CB -0.443 37.459 38.000 -0.164 0.000 1.044 70 I HN 0.307 nan 8.210 nan 0.000 0.408 71 A N 0.716 123.452 122.820 -0.139 0.000 1.908 71 A HA -0.287 4.035 4.320 0.003 0.000 0.218 71 A C 2.342 179.911 177.584 -0.025 0.000 1.181 71 A CA 2.192 54.206 52.037 -0.039 0.000 0.627 71 A CB -0.630 18.356 19.000 -0.023 0.000 0.818 71 A HN 0.339 nan 8.150 nan 0.000 0.445 72 R N 0.193 120.636 120.500 -0.094 0.000 2.091 72 R HA -0.146 4.196 4.340 0.003 0.000 0.238 72 R C 1.932 178.150 176.300 -0.138 0.000 1.136 72 R CA 2.138 58.168 56.100 -0.117 0.000 0.959 72 R CB -0.476 29.750 30.300 -0.123 0.000 0.856 72 R HN 0.690 nan 8.270 nan 0.000 0.437 73 E N -0.536 119.521 120.200 -0.237 0.000 2.072 73 E HA -0.144 4.208 4.350 0.003 0.000 0.191 73 E C 2.053 178.633 176.600 -0.033 0.000 0.985 73 E CA 0.881 57.055 56.400 -0.377 0.000 0.801 73 E CB 0.015 29.362 29.700 -0.587 0.000 0.750 73 E HN 0.173 nan 8.360 nan 0.000 0.452 74 R N 0.543 121.062 120.500 0.031 0.000 2.092 74 R HA -0.072 4.270 4.340 0.003 0.000 0.231 74 R C 2.307 178.750 176.300 0.238 0.000 1.119 74 R CA 0.867 57.057 56.100 0.150 0.000 0.970 74 R CB -0.681 29.706 30.300 0.145 0.000 0.864 74 R HN 0.294 nan 8.270 nan 0.000 0.440 75 I N 1.248 121.924 120.570 0.177 0.000 2.163 75 I HA -0.282 3.890 4.170 0.003 0.000 0.243 75 I C 1.548 177.706 176.117 0.067 0.000 1.085 75 I CA 1.525 62.854 61.300 0.047 0.000 1.347 75 I CB -0.336 37.554 38.000 -0.182 0.000 1.044 75 I HN 0.037 nan 8.210 nan 0.000 0.408 76 D N 0.930 121.381 120.400 0.084 0.000 2.178 76 D HA -0.111 4.531 4.640 0.003 0.000 0.202 76 D C 2.135 178.526 176.300 0.153 0.000 0.974 76 D CA 1.353 55.432 54.000 0.133 0.000 0.841 76 D CB -0.147 40.800 40.800 0.244 0.000 0.953 76 D HN 0.355 nan 8.370 nan 0.000 0.478 77 A N 0.445 123.374 122.820 0.182 0.000 2.119 77 A HA -0.083 4.239 4.320 0.003 0.000 0.217 77 A C 0.922 178.570 177.584 0.107 0.000 1.153 77 A CA 0.564 52.692 52.037 0.153 0.000 0.692 77 A CB -0.291 18.813 19.000 0.173 0.000 0.799 77 A HN 0.220 nan 8.150 nan 0.000 0.458 78 K N -1.411 119.057 120.400 0.112 0.000 3.129 78 K HA -0.145 4.177 4.320 0.003 0.000 0.273 78 K C 0.066 176.719 176.600 0.089 0.000 1.123 78 K CA 0.591 56.934 56.287 0.094 0.000 0.800 78 K CB -2.606 29.930 32.500 0.060 0.000 1.238 78 K HN 0.764 nan 8.250 nan 0.000 0.492 79 V N -1.956 118.019 119.914 0.102 0.000 2.973 79 V HA 0.404 4.526 4.120 0.003 0.000 0.314 79 V C 0.719 176.844 176.094 0.051 0.000 1.066 79 V CA -1.146 61.195 62.300 0.068 0.000 1.021 79 V CB 1.732 33.593 31.823 0.063 0.000 1.076 79 V HN 0.201 nan 8.190 nan 0.000 0.462 80 N N 1.176 119.886 118.700 0.016 0.000 2.447 80 N HA 0.002 4.744 4.740 0.003 0.000 0.263 80 N C 0.627 176.090 175.510 -0.079 0.000 1.226 80 N CA 0.030 53.066 53.050 -0.024 0.000 0.906 80 N CB 0.805 39.284 38.487 -0.014 0.000 1.060 80 N HN 0.880 nan 8.380 nan 0.000 0.468 81 I N 4.630 125.049 120.570 -0.252 0.000 2.700 81 I HA -0.150 4.022 4.170 0.003 0.000 0.261 81 I C 1.949 178.042 176.117 -0.040 0.000 1.219 81 I CA 0.976 62.076 61.300 -0.333 0.000 1.463 81 I CB -0.456 36.997 38.000 -0.912 0.000 1.092 81 I HN 0.674 nan 8.210 nan 0.000 0.452 82 A N -0.331 122.473 122.820 -0.026 0.000 2.070 82 A HA -0.186 4.136 4.320 0.003 0.000 0.220 82 A C 2.148 179.770 177.584 0.064 0.000 1.159 82 A CA 1.513 53.570 52.037 0.033 0.000 0.656 82 A CB -0.628 18.379 19.000 0.013 0.000 0.800 82 A HN 0.580 nan 8.150 nan 0.000 0.453 83 E N -1.089 119.148 120.200 0.061 0.000 2.110 83 E HA -0.188 4.164 4.350 0.003 0.000 0.193 83 E C 1.677 178.367 176.600 0.150 0.000 0.988 83 E CA 1.321 57.768 56.400 0.078 0.000 0.804 83 E CB -0.313 29.414 29.700 0.045 0.000 0.745 83 E HN 0.795 nan 8.360 nan 0.000 0.458 84 F N 1.734 121.717 119.950 0.055 0.000 2.126 84 F HA -0.209 4.319 4.527 0.001 0.000 0.299 84 F C 1.916 177.786 175.800 0.117 0.000 1.096 84 F CA 1.368 59.423 58.000 0.092 0.000 1.255 84 F CB -0.192 38.838 39.000 0.050 0.000 0.997 84 F HN -0.107 nan 8.300 nan 0.000 0.479 85 I N 0.212 120.619 120.570 -0.273 0.000 2.163 85 I HA -0.363 3.809 4.170 0.003 0.000 0.243 85 I C 2.757 178.764 176.117 -0.184 0.000 1.085 85 I CA 1.856 62.965 61.300 -0.319 0.000 1.347 85 I CB -1.075 36.898 38.000 -0.046 0.000 1.044 85 I HN 0.355 nan 8.210 nan 0.000 0.408 86 H N 1.928 120.923 119.070 -0.125 0.000 2.319 86 H HA -0.192 4.365 4.556 0.002 0.000 0.299 86 H C 1.852 177.138 175.328 -0.070 0.000 1.092 86 H CA 2.157 58.156 56.048 -0.082 0.000 1.302 86 H CB -0.066 29.663 29.762 -0.054 0.000 1.373 86 H HN 0.309 nan 8.280 nan 0.000 0.497 87 N N -0.127 118.562 118.700 -0.018 0.000 2.188 87 N HA -0.095 4.647 4.740 0.003 0.000 0.184 87 N C 1.968 177.561 175.510 0.139 0.000 1.018 87 N CA 1.594 54.665 53.050 0.036 0.000 0.858 87 N CB -0.692 37.888 38.487 0.154 0.000 0.989 87 N HN 0.375 nan 8.380 nan 0.000 0.426 88 T N 1.421 115.929 114.554 -0.077 0.000 2.777 88 T HA -0.033 4.319 4.350 0.003 0.000 0.266 88 T C 1.522 176.155 174.700 -0.111 0.000 1.040 88 T CA 0.895 62.967 62.100 -0.047 0.000 1.141 88 T CB -0.194 68.500 68.868 -0.289 0.000 0.868 88 T HN 0.225 nan 8.240 nan 0.000 0.444 89 N N 1.033 119.612 118.700 -0.201 0.000 2.223 89 N HA -0.052 4.690 4.740 0.003 0.000 0.185 89 N C 1.897 177.267 175.510 -0.233 0.000 1.016 89 N CA 0.537 53.440 53.050 -0.245 0.000 0.863 89 N CB -0.706 37.659 38.487 -0.203 0.000 0.983 89 N HN 0.201 nan 8.380 nan 0.000 0.429 90 V N 1.401 121.193 119.914 -0.204 0.000 2.332 90 V HA -0.231 3.891 4.120 0.003 0.000 0.248 90 V C 2.388 178.485 176.094 0.004 0.000 1.055 90 V CA 1.874 64.104 62.300 -0.116 0.000 1.038 90 V CB -0.963 30.793 31.823 -0.112 0.000 0.651 90 V HN 0.309 nan 8.190 nan 0.000 0.450 91 A N -0.380 122.495 122.820 0.093 0.000 1.877 91 A HA -0.269 4.053 4.320 0.003 0.000 0.216 91 A C 2.356 179.855 177.584 -0.141 0.000 1.186 91 A CA 2.204 54.273 52.037 0.053 0.000 0.620 91 A CB -0.501 18.489 19.000 -0.016 0.000 0.822 91 A HN 0.523 nan 8.150 nan 0.000 0.443 92 K N -0.304 119.767 120.400 -0.548 0.000 2.026 92 K HA -0.105 4.217 4.320 0.003 0.000 0.208 92 K C 1.844 178.235 176.600 -0.349 0.000 1.048 92 K CA 1.634 57.414 56.287 -0.846 0.000 0.929 92 K CB -0.333 31.483 32.500 -1.140 0.000 0.713 92 K HN 0.502 nan 8.250 nan 0.000 0.439 93 I N 0.965 121.397 120.570 -0.231 0.000 2.208 93 I HA -0.253 3.919 4.170 0.003 0.000 0.245 93 I C 2.427 178.508 176.117 -0.059 0.000 1.097 93 I CA 1.288 62.516 61.300 -0.121 0.000 1.363 93 I CB -0.241 37.698 38.000 -0.102 0.000 1.051 93 I HN 0.273 nan 8.210 nan 0.000 0.413 94 E N 1.451 121.633 120.200 -0.030 0.000 2.106 94 E HA -0.157 4.195 4.350 0.003 0.000 0.192 94 E C 2.033 178.708 176.600 0.126 0.000 0.984 94 E CA 1.332 57.754 56.400 0.037 0.000 0.806 94 E CB -0.247 29.435 29.700 -0.030 0.000 0.750 94 E HN 0.445 nan 8.360 nan 0.000 0.458 95 I N -0.020 120.627 120.570 0.128 0.000 2.208 95 I HA -0.288 3.884 4.170 0.003 0.000 0.245 95 I C 2.231 178.360 176.117 0.020 0.000 1.097 95 I CA 0.935 62.270 61.300 0.058 0.000 1.363 95 I CB -0.287 37.650 38.000 -0.104 0.000 1.051 95 I HN 0.212 nan 8.210 nan 0.000 0.413 96 M N 0.138 119.731 119.600 -0.011 0.000 2.159 96 M HA -0.177 4.305 4.480 0.003 0.000 0.263 96 M C 2.007 178.330 176.300 0.039 0.000 1.063 96 M CA 1.635 56.941 55.300 0.011 0.000 1.110 96 M CB -1.449 31.148 32.600 -0.005 0.000 1.374 96 M HN 0.279 nan 8.290 nan 0.000 0.411 97 N N 0.759 119.472 118.700 0.021 0.000 2.120 97 N HA -0.070 4.672 4.740 0.003 0.000 0.188 97 N C 1.817 177.322 175.510 -0.008 0.000 1.024 97 N CA 1.248 54.307 53.050 0.015 0.000 0.852 97 N CB -0.388 38.104 38.487 0.008 0.000 1.003 97 N HN 0.388 nan 8.380 nan 0.000 0.424 98 I N 0.387 120.940 120.570 -0.029 0.000 2.252 98 I HA -0.221 3.951 4.170 0.003 0.000 0.245 98 I C 2.172 178.214 176.117 -0.124 0.000 1.102 98 I CA 0.519 61.729 61.300 -0.151 0.000 1.385 98 I CB -0.171 37.695 38.000 -0.223 0.000 1.064 98 I HN 0.061 nan 8.210 nan 0.000 0.414 99 L N 0.435 121.642 121.223 -0.027 0.000 2.042 99 L HA -0.208 4.134 4.340 0.003 0.000 0.210 99 L C 2.461 179.391 176.870 0.100 0.000 1.076 99 L CA 2.157 57.019 54.840 0.037 0.000 0.749 99 L CB -0.999 41.097 42.059 0.061 0.000 0.893 99 L HN 0.173 nan 8.230 nan 0.000 0.432 100 T N -0.096 114.528 114.554 0.117 0.000 2.746 100 T HA -0.170 4.182 4.350 0.003 0.000 0.267 100 T C 1.975 176.682 174.700 0.011 0.000 1.039 100 T CA 1.817 63.968 62.100 0.086 0.000 1.142 100 T CB -0.330 68.574 68.868 0.060 0.000 0.866 100 T HN 0.309 nan 8.240 nan 0.000 0.444 101 L N 0.365 121.577 121.223 -0.018 0.000 2.141 101 L HA 0.052 4.393 4.340 0.003 0.000 0.209 101 L C 2.268 179.116 176.870 -0.037 0.000 1.094 101 L CA 0.876 55.694 54.840 -0.036 0.000 0.763 101 L CB -0.493 41.531 42.059 -0.057 0.000 0.908 101 L HN 0.267 nan 8.230 nan 0.000 0.437 102 L N -0.337 120.856 121.223 -0.050 0.000 2.456 102 L HA -0.114 4.228 4.340 0.003 0.000 0.224 102 L C 0.643 177.514 176.870 0.003 0.000 1.148 102 L CA 0.235 55.057 54.840 -0.030 0.000 0.825 102 L CB -0.501 41.532 42.059 -0.043 0.000 0.937 102 L HN 0.449 nan 8.230 nan 0.000 0.450 103 N N -0.669 118.036 118.700 0.007 0.000 2.780 103 N HA -0.107 4.635 4.740 0.003 0.000 0.247 103 N C -2.011 173.508 175.510 0.015 0.000 1.076 103 N CA 0.176 53.226 53.050 0.000 0.000 0.688 103 N CB -0.688 37.796 38.487 -0.006 0.000 0.957 103 N HN 0.240 nan 8.380 nan 0.000 0.551 104 P HA 0.219 nan 4.420 nan 0.000 0.274 104 P C -0.177 177.149 177.300 0.043 0.000 1.256 104 P CA -0.193 62.944 63.100 0.062 0.000 0.795 104 P CB 0.460 32.230 31.700 0.117 0.000 1.038 105 D N -0.032 120.391 120.400 0.039 0.000 2.398 105 D HA -0.030 4.612 4.640 0.003 0.000 0.247 105 D C 1.198 177.532 176.300 0.058 0.000 1.227 105 D CA -0.594 53.421 54.000 0.025 0.000 0.980 105 D CB 0.057 40.867 40.800 0.016 0.000 1.106 105 D HN 0.117 nan 8.370 nan 0.000 0.493 106 L N -0.229 121.016 121.223 0.036 0.000 2.012 106 L HA -0.201 4.141 4.340 0.003 0.000 0.210 106 L C 2.380 179.315 176.870 0.108 0.000 1.073 106 L CA 2.043 56.924 54.840 0.067 0.000 0.748 106 L CB -1.084 40.994 42.059 0.031 0.000 0.891 106 L HN 0.704 nan 8.230 nan 0.000 0.431 107 Q N -1.169 118.669 119.800 0.065 0.000 2.061 107 Q HA -0.319 4.023 4.340 0.003 0.000 0.204 107 Q C 2.309 178.341 176.000 0.054 0.000 0.984 107 Q CA 2.219 58.052 55.803 0.050 0.000 0.846 107 Q CB -0.178 28.576 28.738 0.026 0.000 0.902 107 Q HN 0.636 nan 8.270 nan 0.000 0.421 108 Q N -0.632 119.204 119.800 0.060 0.000 2.079 108 Q HA -0.207 4.135 4.340 0.003 0.000 0.200 108 Q C 1.710 177.751 176.000 0.067 0.000 0.974 108 Q CA 1.806 57.636 55.803 0.046 0.000 0.840 108 Q CB -0.603 28.160 28.738 0.042 0.000 0.898 108 Q HN 0.582 nan 8.270 nan 0.000 0.430 109 Y N 0.781 121.079 120.300 -0.003 0.000 2.128 109 Y HA -0.270 4.282 4.550 0.003 0.000 0.284 109 Y C 2.069 177.976 175.900 0.011 0.000 1.154 109 Y CA 2.369 60.471 58.100 0.004 0.000 1.149 109 Y CB -0.131 38.331 38.460 0.003 0.000 0.976 109 Y HN 0.251 nan 8.280 nan 0.000 0.505 110 Q N -0.467 119.393 119.800 0.101 0.000 2.084 110 Q HA -0.199 4.143 4.340 0.003 0.000 0.202 110 Q C 2.520 178.496 176.000 -0.040 0.000 0.978 110 Q CA 1.429 57.246 55.803 0.023 0.000 0.844 110 Q CB -0.403 28.378 28.738 0.072 0.000 0.898 110 Q HN 0.612 nan 8.270 nan 0.000 0.426 111 A N 0.769 123.571 122.820 -0.030 0.000 1.902 111 A HA -0.149 4.172 4.320 0.003 0.000 0.217 111 A C 2.047 179.590 177.584 -0.069 0.000 1.181 111 A CA 1.109 53.120 52.037 -0.043 0.000 0.623 111 A CB -0.580 18.396 19.000 -0.040 0.000 0.818 111 A HN 0.275 nan 8.150 nan 0.000 0.443 112 L N -0.781 120.384 121.223 -0.096 0.000 2.109 112 L HA -0.108 4.234 4.340 0.003 0.000 0.207 112 L C 2.510 179.325 176.870 -0.092 0.000 1.086 112 L CA 0.694 55.475 54.840 -0.099 0.000 0.760 112 L CB -0.470 41.528 42.059 -0.103 0.000 0.910 112 L HN 0.225 nan 8.230 nan 0.000 0.437 113 V N 0.354 120.144 119.914 -0.207 0.000 2.332 113 V HA -0.364 3.758 4.120 0.003 0.000 0.248 113 V C 2.606 178.691 176.094 -0.014 0.000 1.055 113 V CA 2.051 64.251 62.300 -0.168 0.000 1.038 113 V CB -0.537 31.112 31.823 -0.289 0.000 0.651 113 V HN 0.453 nan 8.190 nan 0.000 0.450 114 K N 0.084 120.479 120.400 -0.008 0.000 2.032 114 K HA -0.242 4.080 4.320 0.003 0.000 0.209 114 K C 2.251 178.919 176.600 0.113 0.000 1.048 114 K CA 1.803 58.117 56.287 0.046 0.000 0.927 114 K CB -0.141 32.373 32.500 0.024 0.000 0.712 114 K HN 0.414 nan 8.250 nan 0.000 0.441 115 K N 0.348 120.809 120.400 0.100 0.000 2.057 115 K HA -0.104 4.218 4.320 0.003 0.000 0.207 115 K C 2.153 178.988 176.600 0.393 0.000 1.049 115 K CA 1.545 57.958 56.287 0.210 0.000 0.931 115 K CB -0.154 32.337 32.500 -0.015 0.000 0.714 115 K HN 0.175 nan 8.250 nan 0.000 0.440 116 I N 1.690 122.464 120.570 0.340 0.000 2.163 116 I HA -0.321 3.851 4.170 0.003 0.000 0.243 116 I C 1.875 178.293 176.117 0.503 0.000 1.085 116 I CA 1.132 62.746 61.300 0.523 0.000 1.347 116 I CB -0.341 37.871 38.000 0.352 0.000 1.044 116 I HN 0.179 nan 8.210 nan 0.000 0.408 117 N N 0.585 119.467 118.700 0.305 0.000 2.120 117 N HA -0.198 4.544 4.740 0.003 0.000 0.188 117 N C 1.863 177.531 175.510 0.263 0.000 1.024 117 N CA 1.294 54.495 53.050 0.253 0.000 0.852 117 N CB -0.355 38.221 38.487 0.148 0.000 1.003 117 N HN 0.446 nan 8.380 nan 0.000 0.424 118 Q N -0.578 119.371 119.800 0.249 0.000 2.084 118 Q HA -0.117 4.225 4.340 0.003 0.000 0.202 118 Q C 1.815 177.888 176.000 0.122 0.000 0.978 118 Q CA 1.169 57.083 55.803 0.185 0.000 0.844 118 Q CB -0.246 28.622 28.738 0.217 0.000 0.898 118 Q HN 0.342 nan 8.270 nan 0.000 0.426 119 F N 0.081 120.028 119.950 -0.005 0.000 2.051 119 F HA -0.231 4.297 4.527 0.002 0.000 0.296 119 F C 1.646 177.358 175.800 -0.146 0.000 1.122 119 F CA 1.470 59.334 58.000 -0.227 0.000 1.201 119 F CB -0.158 38.740 39.000 -0.169 0.000 0.978 119 F HN -0.036 nan 8.300 nan 0.000 0.472 120 F N 0.795 120.923 119.950 0.297 0.000 2.186 120 F HA -0.156 4.372 4.527 0.002 0.000 0.299 120 F C 2.279 178.135 175.800 0.093 0.000 1.090 120 F CA 1.440 59.539 58.000 0.165 0.000 1.307 120 F CB -0.858 38.231 39.000 0.149 0.000 1.019 120 F HN -0.025 nan 8.300 nan 0.000 0.489 121 D N -1.234 119.325 120.400 0.264 0.000 2.117 121 D HA -0.208 4.434 4.640 0.003 0.000 0.197 121 D C 2.043 178.474 176.300 0.219 0.000 0.987 121 D CA 1.529 55.654 54.000 0.209 0.000 0.829 121 D CB -0.561 40.338 40.800 0.166 0.000 0.961 121 D HN 0.293 nan 8.370 nan 0.000 0.460 122 H N 0.002 119.101 119.070 0.048 0.000 2.357 122 H HA -0.050 4.507 4.556 0.003 0.000 0.301 122 H C 1.956 177.349 175.328 0.108 0.000 1.082 122 H CA 1.000 57.093 56.048 0.075 0.000 1.342 122 H CB -0.336 29.342 29.762 -0.141 0.000 1.389 122 H HN 0.026 nan 8.280 nan 0.000 0.511 123 L N 0.179 121.370 121.223 -0.053 0.000 2.012 123 L HA -0.124 4.218 4.340 0.003 0.000 0.210 123 L C 2.142 179.149 176.870 0.228 0.000 1.073 123 L CA 1.657 56.483 54.840 -0.022 0.000 0.748 123 L CB -0.719 41.270 42.059 -0.117 0.000 0.891 123 L HN 0.413 nan 8.230 nan 0.000 0.431 124 I N -1.802 118.934 120.570 0.277 0.000 2.163 124 I HA -0.322 3.850 4.170 0.003 0.000 0.240 124 I C 2.409 178.685 176.117 0.265 0.000 1.081 124 I CA 1.668 63.188 61.300 0.366 0.000 1.353 124 I CB -0.500 37.640 38.000 0.233 0.000 1.054 124 I HN 0.371 nan 8.210 nan 0.000 0.407 125 Y N 0.840 121.198 120.300 0.096 0.000 2.097 125 Y HA -0.360 4.192 4.550 0.004 0.000 0.282 125 Y C 2.421 178.271 175.900 -0.084 0.000 1.152 125 Y CA 1.789 59.889 58.100 -0.001 0.000 1.136 125 Y CB -0.672 37.765 38.460 -0.038 0.000 0.975 125 Y HN 0.070 nan 8.280 nan 0.000 0.498 126 Y N 0.104 120.265 120.300 -0.232 0.000 2.293 126 Y HA -0.184 4.368 4.550 0.003 0.000 0.291 126 Y C 2.642 178.414 175.900 -0.213 0.000 1.137 126 Y CA 1.989 59.895 58.100 -0.324 0.000 1.202 126 Y CB -0.680 37.570 38.460 -0.351 0.000 0.990 126 Y HN 0.141 nan 8.280 nan 0.000 0.537 127 T N -0.986 113.533 114.554 -0.058 0.000 2.770 127 T HA -0.136 4.216 4.350 0.003 0.000 0.263 127 T C 2.129 176.738 174.700 -0.152 0.000 1.039 127 T CA 1.506 63.495 62.100 -0.186 0.000 1.142 127 T CB -0.670 67.876 68.868 -0.537 0.000 0.868 127 T HN 0.062 nan 8.240 nan 0.000 0.435 128 V N 1.020 120.879 119.914 -0.091 0.000 2.343 128 V HA -0.199 3.923 4.120 0.003 0.000 0.247 128 V C 2.268 178.328 176.094 -0.056 0.000 1.051 128 V CA 2.023 64.297 62.300 -0.043 0.000 1.036 128 V CB -0.727 31.095 31.823 -0.002 0.000 0.654 128 V HN 0.569 nan 8.190 nan 0.000 0.451 129 H N 0.059 118.921 119.070 -0.348 0.000 2.319 129 H HA -0.196 4.362 4.556 0.003 0.000 0.297 129 H C 2.605 177.848 175.328 -0.142 0.000 1.097 129 H CA 2.174 57.992 56.048 -0.382 0.000 1.285 129 H CB -0.141 29.128 29.762 -0.822 0.000 1.368 129 H HN 0.370 nan 8.280 nan 0.000 0.495 130 S N -1.190 114.502 115.700 -0.013 0.000 2.383 130 S HA -0.213 4.259 4.470 0.003 0.000 0.227 130 S C 2.040 176.630 174.600 -0.017 0.000 1.026 130 S CA 1.165 59.370 58.200 0.008 0.000 0.981 130 S CB -0.705 62.510 63.200 0.025 0.000 0.818 130 S HN 0.619 nan 8.310 nan 0.000 0.472 131 Y N 0.662 120.898 120.300 -0.107 0.000 2.081 131 Y HA -0.254 4.297 4.550 0.002 0.000 0.280 131 Y C 2.133 177.991 175.900 -0.071 0.000 1.163 131 Y CA 2.329 60.374 58.100 -0.092 0.000 1.135 131 Y CB -0.795 37.613 38.460 -0.086 0.000 0.970 131 Y HN 0.486 nan 8.280 nan 0.000 0.498 132 Y N 0.792 121.076 120.300 -0.026 0.000 2.200 132 Y HA -0.186 4.366 4.550 0.003 0.000 0.290 132 Y C 2.307 178.082 175.900 -0.209 0.000 1.137 132 Y CA 1.871 59.904 58.100 -0.112 0.000 1.163 132 Y CB -0.201 38.190 38.460 -0.116 0.000 0.988 132 Y HN 0.109 nan 8.280 nan 0.000 0.518 133 E N 0.398 120.562 120.200 -0.060 0.000 2.110 133 E HA -0.224 4.128 4.350 0.003 0.000 0.193 133 E C 2.042 178.544 176.600 -0.164 0.000 0.988 133 E CA 1.523 57.860 56.400 -0.104 0.000 0.804 133 E CB -0.284 29.358 29.700 -0.097 0.000 0.745 133 E HN 0.699 nan 8.360 nan 0.000 0.458 134 Q N 0.099 119.788 119.800 -0.185 0.000 2.187 134 Q HA -0.038 4.304 4.340 0.003 0.000 0.199 134 Q C 2.075 177.919 176.000 -0.260 0.000 0.957 134 Q CA 0.732 56.419 55.803 -0.193 0.000 0.857 134 Q CB 0.039 28.670 28.738 -0.179 0.000 0.929 134 Q HN 0.073 nan 8.270 nan 0.000 0.453 135 K N -0.020 120.154 120.400 -0.377 0.000 2.228 135 K HA 0.035 4.357 4.320 0.003 0.000 0.202 135 K C 0.197 176.600 176.600 -0.329 0.000 1.051 135 K CA 0.674 56.724 56.287 -0.395 0.000 0.960 135 K CB 0.187 32.361 32.500 -0.542 0.000 0.743 135 K HN 0.191 nan 8.250 nan 0.000 0.458 136 A N 0.000 122.593 122.820 -0.378 0.000 2.254 136 A HA 0.000 4.322 4.320 0.003 0.000 0.244 136 A CA 0.000 51.842 52.037 -0.325 0.000 0.836 136 A CB 0.000 18.880 19.000 -0.199 0.000 0.831 136 A HN 0.000 nan 8.150 nan 0.000 0.486