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_B 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 0.000 176.575 176.600 -0.041 0.000 0.988 5 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 5 K CB 0.000 32.474 32.500 -0.044 0.000 1.064 6 C N 1.688 120.965 119.300 -0.037 0.000 3.296 6 C HA 0.341 4.804 4.460 0.004 0.000 0.317 6 C C 1.380 176.362 174.990 -0.013 0.000 1.040 6 C CA -0.713 58.282 59.018 -0.039 0.000 1.352 6 C CB -0.348 27.346 27.740 -0.076 0.000 1.797 6 C HN 0.556 nan 8.230 nan 0.000 0.552 7 L N 2.057 123.284 121.223 0.007 0.000 2.131 7 L HA -0.112 4.230 4.340 0.004 0.000 0.210 7 L C 2.264 179.175 176.870 0.068 0.000 1.092 7 L CA 1.274 56.137 54.840 0.038 0.000 0.759 7 L CB -0.133 41.950 42.059 0.040 0.000 0.903 7 L HN 0.714 nan 8.230 nan 0.000 0.435 8 L N -0.595 120.650 121.223 0.038 0.000 2.046 8 L HA -0.236 4.106 4.340 0.004 0.000 0.208 8 L C 2.523 179.442 176.870 0.082 0.000 1.077 8 L CA 1.811 56.684 54.840 0.055 0.000 0.747 8 L CB -0.600 41.475 42.059 0.026 0.000 0.896 8 L HN 0.246 nan 8.230 nan 0.000 0.432 9 C N -0.297 119.010 119.300 0.011 0.000 2.432 9 C HA -0.085 4.377 4.460 0.004 0.000 0.277 9 C C 2.780 177.777 174.990 0.012 0.000 1.249 9 C CA 0.479 59.482 59.018 -0.025 0.000 1.725 9 C CB -1.087 26.602 27.740 -0.085 0.000 2.028 9 C HN 0.498 nan 8.230 nan 0.000 0.477 10 R N -0.168 120.349 120.500 0.028 0.000 2.091 10 R HA -0.150 4.192 4.340 0.004 0.000 0.238 10 R C 2.096 178.427 176.300 0.052 0.000 1.136 10 R CA 1.682 57.799 56.100 0.028 0.000 0.959 10 R CB -1.139 29.180 30.300 0.032 0.000 0.856 10 R HN 0.747 nan 8.270 nan 0.000 0.437 11 Y N 1.722 122.018 120.300 -0.005 0.000 2.097 11 Y HA -0.227 4.325 4.550 0.004 0.000 0.282 11 Y C 2.316 178.219 175.900 0.005 0.000 1.152 11 Y CA 1.734 59.840 58.100 0.011 0.000 1.136 11 Y CB -0.425 38.050 38.460 0.025 0.000 0.975 11 Y HN -0.074 nan 8.280 nan 0.000 0.498 12 L N 0.343 121.696 121.223 0.217 0.000 2.083 12 L HA -0.234 4.109 4.340 0.004 0.000 0.209 12 L C 2.599 179.444 176.870 -0.040 0.000 1.083 12 L CA 1.821 56.702 54.840 0.069 0.000 0.752 12 L CB -0.595 41.476 42.059 0.020 0.000 0.899 12 L HN 0.196 nan 8.230 nan 0.000 0.433 13 K N 0.373 120.751 120.400 -0.036 0.000 2.057 13 K HA -0.264 4.058 4.320 0.004 0.000 0.207 13 K C 2.103 178.667 176.600 -0.059 0.000 1.049 13 K CA 1.803 58.061 56.287 -0.049 0.000 0.931 13 K CB 0.071 32.546 32.500 -0.042 0.000 0.714 13 K HN 0.091 nan 8.250 nan 0.000 0.440 14 E N 0.510 120.658 120.200 -0.087 0.000 2.107 14 E HA -0.091 4.262 4.350 0.004 0.000 0.191 14 E C 1.248 177.776 176.600 -0.120 0.000 0.982 14 E CA 1.160 57.499 56.400 -0.103 0.000 0.809 14 E CB 0.222 29.846 29.700 -0.127 0.000 0.756 14 E HN 0.127 nan 8.360 nan 0.000 0.459 15 R N 0.274 120.670 120.500 -0.173 0.000 2.427 15 R HA 0.170 4.513 4.340 0.004 0.000 0.262 15 R C 1.608 177.917 176.300 0.015 0.000 0.943 15 R CA 0.043 56.062 56.100 -0.134 0.000 1.081 15 R CB 0.111 30.223 30.300 -0.314 0.000 1.166 15 R HN 0.366 nan 8.270 nan 0.000 0.534 16 Q N 1.031 120.834 119.800 0.005 0.000 2.062 16 Q HA -0.233 4.110 4.340 0.004 0.000 0.209 16 Q C 1.419 177.489 176.000 0.118 0.000 0.996 16 Q CA 1.989 57.817 55.803 0.043 0.000 0.859 16 Q CB 0.027 28.766 28.738 0.003 0.000 0.920 16 Q HN 0.443 nan 8.270 nan 0.000 0.415 17 E N 0.462 120.712 120.200 0.083 0.000 2.051 17 E HA -0.203 4.149 4.350 0.004 0.000 0.192 17 E C 1.963 178.636 176.600 0.121 0.000 0.991 17 E CA 0.974 57.431 56.400 0.096 0.000 0.799 17 E CB -0.094 29.643 29.700 0.061 0.000 0.748 17 E HN 0.201 nan 8.360 nan 0.000 0.449 18 K N 0.548 121.012 120.400 0.107 0.000 2.057 18 K HA -0.176 4.147 4.320 0.004 0.000 0.207 18 K C 2.029 178.723 176.600 0.157 0.000 1.049 18 K CA 1.041 57.392 56.287 0.107 0.000 0.931 18 K CB -0.191 32.354 32.500 0.075 0.000 0.714 18 K HN 0.052 nan 8.250 nan 0.000 0.440 19 F N 1.587 121.576 119.950 0.065 0.000 2.095 19 F HA -0.244 4.285 4.527 0.004 0.000 0.298 19 F C 1.852 177.733 175.800 0.135 0.000 1.104 19 F CA 1.320 59.375 58.000 0.091 0.000 1.232 19 F CB -0.024 39.011 39.000 0.058 0.000 0.987 19 F HN -0.010 nan 8.300 nan 0.000 0.475 20 I N -0.283 120.504 120.570 0.361 0.000 2.252 20 I HA -0.243 3.929 4.170 0.004 0.000 0.245 20 I C 2.462 178.766 176.117 0.312 0.000 1.102 20 I CA 1.323 62.837 61.300 0.357 0.000 1.385 20 I CB -1.612 36.560 38.000 0.287 0.000 1.064 20 I HN 0.139 nan 8.210 nan 0.000 0.414 21 S N 0.799 116.612 115.700 0.188 0.000 2.368 21 S HA -0.179 4.294 4.470 0.004 0.000 0.225 21 S C 1.591 176.238 174.600 0.078 0.000 1.030 21 S CA 1.386 59.660 58.200 0.124 0.000 0.999 21 S CB -0.232 63.020 63.200 0.087 0.000 0.844 21 S HN 0.428 nan 8.310 nan 0.000 0.459 22 D N 0.077 120.502 120.400 0.042 0.000 2.117 22 D HA -0.087 4.555 4.640 0.004 0.000 0.198 22 D C 1.412 177.701 176.300 -0.018 0.000 0.982 22 D CA 0.711 54.700 54.000 -0.018 0.000 0.828 22 D CB -0.331 40.426 40.800 -0.071 0.000 0.967 22 D HN 0.575 nan 8.370 nan 0.000 0.464 23 W N 2.366 123.523 121.300 -0.240 0.000 2.358 23 W HA -0.147 4.515 4.660 0.004 0.000 0.303 23 W C 2.193 178.667 176.519 -0.074 0.000 1.208 23 W CA 1.522 58.742 57.345 -0.208 0.000 1.274 23 W CB -0.147 29.174 29.460 -0.232 0.000 1.138 23 W HN -0.151 nan 8.180 nan 0.000 0.515 24 K N 0.686 121.047 120.400 -0.064 0.000 2.160 24 K HA -0.248 4.074 4.320 0.004 0.000 0.206 24 K C 1.834 178.296 176.600 -0.231 0.000 1.047 24 K CA 2.003 58.140 56.287 -0.251 0.000 0.930 24 K CB -0.234 32.257 32.500 -0.015 0.000 0.720 24 K HN 0.157 nan 8.250 nan 0.000 0.450 25 K N -0.072 120.246 120.400 -0.136 0.000 2.366 25 K HA -0.052 4.271 4.320 0.004 0.000 0.198 25 K C 1.466 177.991 176.600 -0.124 0.000 1.044 25 K CA 0.880 57.104 56.287 -0.105 0.000 0.973 25 K CB 0.220 32.685 32.500 -0.059 0.000 0.767 25 K HN 0.110 nan 8.250 nan 0.000 0.475 26 K N 0.580 120.873 120.400 -0.180 0.000 2.360 26 K HA 0.063 4.385 4.320 0.004 0.000 0.196 26 K C 0.484 177.002 176.600 -0.137 0.000 1.049 26 K CA -0.016 56.188 56.287 -0.138 0.000 1.049 26 K CB 0.857 33.283 32.500 -0.123 0.000 0.881 26 K HN -0.011 nan 8.250 nan 0.000 0.542 27 V N -0.570 119.166 119.914 -0.297 0.000 3.170 27 V HA 0.386 4.508 4.120 0.004 0.000 0.309 27 V C 0.168 176.185 176.094 -0.128 0.000 1.071 27 V CA -0.975 61.178 62.300 -0.245 0.000 1.063 27 V CB 1.051 32.507 31.823 -0.612 0.000 1.123 27 V HN -0.018 nan 8.190 nan 0.000 0.464 28 I N 2.783 123.316 120.570 -0.061 0.000 2.291 28 I HA 0.454 4.627 4.170 0.004 0.000 0.290 28 I C -0.456 175.625 176.117 -0.061 0.000 1.050 28 I CA 0.232 61.480 61.300 -0.087 0.000 1.245 28 I CB 0.369 38.289 38.000 -0.133 0.000 1.405 28 I HN 0.469 nan 8.210 nan 0.000 0.478 29 I N 6.494 127.024 120.570 -0.066 0.000 2.468 29 I HA 0.372 4.544 4.170 0.004 0.000 0.285 29 I C -0.123 175.979 176.117 -0.025 0.000 1.039 29 I CA -0.668 60.611 61.300 -0.035 0.000 1.074 29 I CB 1.588 39.559 38.000 -0.048 0.000 1.228 29 I HN 0.488 nan 8.210 nan 0.000 0.436 30 R N 3.495 123.991 120.500 -0.007 0.000 2.390 30 R HA 0.125 4.468 4.340 0.004 0.000 0.291 30 R C 0.901 177.199 176.300 -0.005 0.000 1.070 30 R CA -0.398 55.697 56.100 -0.008 0.000 1.014 30 R CB 1.142 31.442 30.300 0.000 0.000 1.007 30 R HN 0.513 nan 8.270 nan 0.000 0.466 31 E N 2.743 122.936 120.200 -0.011 0.000 2.153 31 E HA -0.213 4.140 4.350 0.004 0.000 0.194 31 E C 1.558 178.151 176.600 -0.011 0.000 0.988 31 E CA 1.511 57.905 56.400 -0.011 0.000 0.811 31 E CB 0.173 29.866 29.700 -0.013 0.000 0.746 31 E HN 0.547 nan 8.360 nan 0.000 0.466 32 R N 0.260 120.754 120.500 -0.010 0.000 2.280 32 R HA -0.011 4.331 4.340 0.004 0.000 0.207 32 R C 0.246 176.536 176.300 -0.015 0.000 1.043 32 R CA 0.716 56.808 56.100 -0.013 0.000 1.006 32 R CB -0.257 30.038 30.300 -0.008 0.000 0.885 32 R HN -0.008 nan 8.270 nan 0.000 0.467 33 D N 2.605 123.004 120.400 -0.002 0.000 2.401 33 D HA 0.028 4.670 4.640 0.004 0.000 0.254 33 D C -1.349 174.928 176.300 -0.039 0.000 1.192 33 D CA -2.068 51.940 54.000 0.014 0.000 0.885 33 D CB 1.548 42.380 40.800 0.053 0.000 1.147 33 D HN 0.072 nan 8.370 nan 0.000 0.478 34 P HA -0.105 nan 4.420 nan 0.000 0.230 34 P C 0.225 177.217 177.300 -0.513 0.000 1.158 34 P CA 0.843 63.737 63.100 -0.342 0.000 0.769 34 P CB 0.005 31.414 31.700 -0.485 0.000 0.807 35 Y N 0.240 120.561 120.300 0.035 0.000 2.696 35 Y HA 0.205 4.758 4.550 0.004 0.000 0.260 35 Y C 2.102 178.036 175.900 0.056 0.000 1.165 35 Y CA -0.608 57.519 58.100 0.045 0.000 1.189 35 Y CB 0.097 38.586 38.460 0.049 0.000 1.180 35 Y HN -0.053 nan 8.280 nan 0.000 0.538 36 K N -0.369 120.101 120.400 0.117 0.000 2.147 36 K HA -0.194 4.129 4.320 0.004 0.000 0.205 36 K C 0.895 177.564 176.600 0.114 0.000 1.049 36 K CA 1.962 58.310 56.287 0.102 0.000 0.936 36 K CB -0.035 32.494 32.500 0.049 0.000 0.722 36 K HN 0.211 nan 8.250 nan 0.000 0.446 37 E N 1.190 121.454 120.200 0.107 0.000 2.106 37 E HA -0.108 4.244 4.350 0.004 0.000 0.192 37 E C 1.951 178.641 176.600 0.150 0.000 0.984 37 E CA 1.019 57.486 56.400 0.112 0.000 0.806 37 E CB -0.006 29.744 29.700 0.084 0.000 0.750 37 E HN 0.313 nan 8.360 nan 0.000 0.458 38 E N 0.315 120.625 120.200 0.184 0.000 2.204 38 E HA -0.114 4.239 4.350 0.004 0.000 0.194 38 E C 2.113 178.830 176.600 0.195 0.000 0.989 38 E CA 0.511 57.021 56.400 0.182 0.000 0.824 38 E CB -0.135 29.686 29.700 0.202 0.000 0.756 38 E HN 0.375 nan 8.360 nan 0.000 0.477 39 I N 1.001 121.703 120.570 0.220 0.000 2.163 39 I HA -0.292 3.881 4.170 0.004 0.000 0.243 39 I C 2.139 178.477 176.117 0.369 0.000 1.085 39 I CA 0.850 62.316 61.300 0.277 0.000 1.347 39 I CB -0.299 37.843 38.000 0.235 0.000 1.044 39 I HN 0.085 nan 8.210 nan 0.000 0.408 40 I N 0.883 121.644 120.570 0.317 0.000 2.179 40 I HA -0.255 3.917 4.170 0.004 0.000 0.242 40 I C 2.439 178.722 176.117 0.277 0.000 1.088 40 I CA 1.656 63.178 61.300 0.370 0.000 1.357 40 I CB -1.360 36.797 38.000 0.261 0.000 1.051 40 I HN 0.274 nan 8.210 nan 0.000 0.409 41 K N 0.681 121.203 120.400 0.204 0.000 2.057 41 K HA -0.157 4.165 4.320 0.004 0.000 0.207 41 K C 1.855 178.557 176.600 0.171 0.000 1.049 41 K CA 1.194 57.577 56.287 0.161 0.000 0.931 41 K CB -0.234 32.338 32.500 0.120 0.000 0.714 41 K HN 0.343 nan 8.250 nan 0.000 0.440 42 N N 0.658 119.468 118.700 0.183 0.000 2.120 42 N HA -0.121 4.622 4.740 0.004 0.000 0.188 42 N C 1.957 177.583 175.510 0.194 0.000 1.024 42 N CA 1.430 54.593 53.050 0.188 0.000 0.852 42 N CB -0.694 37.907 38.487 0.190 0.000 1.003 42 N HN 0.317 nan 8.380 nan 0.000 0.424 43 G N 1.131 110.033 108.800 0.170 0.000 2.418 43 G HA2 -0.235 3.728 3.960 0.004 0.000 0.217 43 G HA3 -0.235 3.728 3.960 0.004 0.000 0.217 43 G C 1.469 176.328 174.900 -0.068 0.000 1.158 43 G CA 0.659 45.707 45.100 -0.086 0.000 0.771 43 G HN 0.369 nan 8.290 nan 0.000 0.545 44 E N -0.471 119.763 120.200 0.056 0.000 2.077 44 E HA -0.169 4.183 4.350 0.004 0.000 0.193 44 E C 2.157 178.800 176.600 0.070 0.000 0.989 44 E CA 1.210 57.648 56.400 0.064 0.000 0.800 44 E CB -0.230 29.537 29.700 0.110 0.000 0.746 44 E HN 0.663 nan 8.360 nan 0.000 0.452 45 H N 0.551 119.641 119.070 0.033 0.000 2.353 45 H HA -0.039 4.520 4.556 0.004 0.000 0.300 45 H C 1.897 177.253 175.328 0.047 0.000 1.090 45 H CA 1.414 57.486 56.048 0.039 0.000 1.327 45 H CB -0.059 29.732 29.762 0.048 0.000 1.383 45 H HN 0.041 nan 8.280 nan 0.000 0.508 46 L N -0.460 120.795 121.223 0.052 0.000 2.217 46 L HA -0.079 4.263 4.340 0.004 0.000 0.211 46 L C 2.246 179.110 176.870 -0.009 0.000 1.107 46 L CA 0.395 55.274 54.840 0.065 0.000 0.783 46 L CB -0.236 41.929 42.059 0.176 0.000 0.919 46 L HN 0.309 nan 8.230 nan 0.000 0.442 47 L N -0.714 120.452 121.223 -0.094 0.000 2.017 47 L HA -0.163 4.179 4.340 0.004 0.000 0.208 47 L C 2.565 179.364 176.870 -0.117 0.000 1.073 47 L CA 1.767 56.507 54.840 -0.166 0.000 0.745 47 L CB -0.591 41.336 42.059 -0.220 0.000 0.894 47 L HN 0.071 nan 8.230 nan 0.000 0.432 48 S N -0.057 115.572 115.700 -0.118 0.000 2.370 48 S HA -0.196 4.276 4.470 0.004 0.000 0.226 48 S C 2.090 176.607 174.600 -0.138 0.000 1.033 48 S CA 1.235 59.362 58.200 -0.122 0.000 1.011 48 S CB -0.667 62.460 63.200 -0.121 0.000 0.852 48 S HN 0.687 nan 8.310 nan 0.000 0.457 49 A N 0.774 123.497 122.820 -0.162 0.000 1.933 49 A HA -0.057 4.266 4.320 0.004 0.000 0.218 49 A C 1.889 179.441 177.584 -0.053 0.000 1.175 49 A CA 1.353 53.351 52.037 -0.066 0.000 0.628 49 A CB -0.866 18.139 19.000 0.008 0.000 0.814 49 A HN 0.527 nan 8.150 nan 0.000 0.444 50 F N 0.716 120.395 119.950 -0.452 0.000 2.095 50 F HA -0.210 4.320 4.527 0.004 0.000 0.298 50 F C 1.942 177.490 175.800 -0.421 0.000 1.104 50 F CA 2.002 59.440 58.000 -0.937 0.000 1.232 50 F CB -0.191 38.114 39.000 -1.158 0.000 0.987 50 F HN 0.192 nan 8.300 nan 0.000 0.475 51 I N 0.138 120.517 120.570 -0.319 0.000 2.163 51 I HA -0.380 3.792 4.170 0.004 0.000 0.243 51 I C 2.449 178.396 176.117 -0.283 0.000 1.085 51 I CA 1.749 62.861 61.300 -0.313 0.000 1.347 51 I CB -0.495 37.417 38.000 -0.147 0.000 1.044 51 I HN 0.229 nan 8.210 nan 0.000 0.408 52 M N -0.870 118.621 119.600 -0.181 0.000 2.159 52 M HA -0.251 4.231 4.480 0.004 0.000 0.263 52 M C 2.501 178.734 176.300 -0.111 0.000 1.063 52 M CA 1.917 57.146 55.300 -0.119 0.000 1.110 52 M CB -0.665 31.899 32.600 -0.060 0.000 1.374 52 M HN 0.233 nan 8.290 nan 0.000 0.411 53 Y N 1.297 121.451 120.300 -0.245 0.000 2.181 53 Y HA -0.215 4.337 4.550 0.004 0.000 0.288 53 Y C 1.929 177.656 175.900 -0.287 0.000 1.146 53 Y CA 1.452 59.428 58.100 -0.207 0.000 1.164 53 Y CB -0.258 38.133 38.460 -0.115 0.000 0.982 53 Y HN 0.015 nan 8.280 nan 0.000 0.515 54 L N 0.495 121.410 121.223 -0.512 0.000 2.131 54 L HA -0.178 4.164 4.340 0.004 0.000 0.210 54 L C 1.988 178.633 176.870 -0.374 0.000 1.092 54 L CA 1.740 56.263 54.840 -0.528 0.000 0.759 54 L CB -0.645 41.063 42.059 -0.584 0.000 0.903 54 L HN 0.110 nan 8.230 nan 0.000 0.435 55 K N -0.241 119.981 120.400 -0.296 0.000 2.487 55 K HA 0.051 4.374 4.320 0.004 0.000 0.192 55 K C 0.009 176.493 176.600 -0.193 0.000 1.027 55 K CA 0.078 56.241 56.287 -0.206 0.000 1.054 55 K CB 0.109 32.517 32.500 -0.154 0.000 0.824 55 K HN 0.235 nan 8.250 nan 0.000 0.510 56 E N 0.030 120.076 120.200 -0.257 0.000 2.694 56 E HA -0.223 4.129 4.350 0.004 0.000 0.272 56 E C 0.123 176.649 176.600 -0.123 0.000 1.040 56 E CA 0.256 56.523 56.400 -0.223 0.000 0.809 56 E CB -0.986 28.598 29.700 -0.194 0.000 1.389 56 E HN 0.299 nan 8.360 nan 0.000 0.413 57 E N -0.474 119.668 120.200 -0.096 0.000 2.460 57 E HA 0.132 4.485 4.350 0.004 0.000 0.200 57 E C 1.102 177.694 176.600 -0.013 0.000 1.011 57 E CA 0.654 57.023 56.400 -0.052 0.000 0.912 57 E CB 0.448 30.114 29.700 -0.057 0.000 0.953 57 E HN 0.584 nan 8.360 nan 0.000 0.494 58 I N -2.243 118.343 120.570 0.027 0.000 3.042 58 I HA 0.448 4.621 4.170 0.004 0.000 0.310 58 I C -0.018 176.183 176.117 0.141 0.000 1.117 58 I CA -1.141 60.201 61.300 0.070 0.000 1.003 58 I CB 2.195 40.243 38.000 0.080 0.000 1.228 58 I HN -0.253 nan 8.210 nan 0.000 0.443 59 S N 3.305 119.064 115.700 0.099 0.000 2.687 59 S HA 0.507 4.980 4.470 0.004 0.000 0.283 59 S C 0.814 175.436 174.600 0.036 0.000 1.170 59 S CA -0.876 57.389 58.200 0.108 0.000 1.008 59 S CB 1.596 64.814 63.200 0.029 0.000 1.026 59 S HN 0.783 nan 8.310 nan 0.000 0.541 60 L N 1.232 122.414 121.223 -0.068 0.000 2.191 60 L HA -0.164 4.178 4.340 0.004 0.000 0.212 60 L C 2.994 179.744 176.870 -0.199 0.000 1.103 60 L CA 1.249 55.924 54.840 -0.276 0.000 0.769 60 L CB -0.700 41.052 42.059 -0.511 0.000 0.908 60 L HN 0.819 nan 8.230 nan 0.000 0.438 61 Q N 0.533 120.241 119.800 -0.153 0.000 2.234 61 Q HA -0.257 4.085 4.340 0.004 0.000 0.206 61 Q C 1.355 177.297 176.000 -0.097 0.000 0.980 61 Q CA 1.622 57.358 55.803 -0.113 0.000 0.869 61 Q CB -0.533 28.160 28.738 -0.075 0.000 0.912 61 Q HN 0.610 nan 8.270 nan 0.000 0.436 62 E N 1.152 121.316 120.200 -0.060 0.000 2.418 62 E HA -0.054 4.298 4.350 0.004 0.000 0.197 62 E C 1.960 178.547 176.600 -0.023 0.000 1.026 62 E CA 0.917 57.302 56.400 -0.025 0.000 0.862 62 E CB -0.217 29.490 29.700 0.011 0.000 0.799 62 E HN 0.697 nan 8.360 nan 0.000 0.518 63 I N -2.236 118.288 120.570 -0.077 0.000 3.793 63 I HA 0.078 4.251 4.170 0.004 0.000 0.315 63 I C 1.433 177.461 176.117 -0.147 0.000 1.275 63 I CA 0.312 61.563 61.300 -0.082 0.000 1.214 63 I CB 0.104 37.995 38.000 -0.182 0.000 1.018 63 I HN -0.131 nan 8.210 nan 0.000 0.439 64 E N 1.785 121.837 120.200 -0.246 0.000 2.150 64 E HA -0.164 4.189 4.350 0.004 0.000 0.193 64 E C 2.202 178.702 176.600 -0.167 0.000 0.985 64 E CA 1.328 57.457 56.400 -0.452 0.000 0.814 64 E CB -0.070 29.176 29.700 -0.758 0.000 0.752 64 E HN 0.673 nan 8.360 nan 0.000 0.466 65 I N 1.084 121.604 120.570 -0.083 0.000 2.208 65 I HA -0.296 3.877 4.170 0.004 0.000 0.245 65 I C 1.873 177.973 176.117 -0.028 0.000 1.097 65 I CA 1.392 62.673 61.300 -0.031 0.000 1.363 65 I CB -0.018 37.969 38.000 -0.021 0.000 1.051 65 I HN 0.081 nan 8.210 nan 0.000 0.413 66 T N -0.531 114.012 114.554 -0.018 0.000 2.857 66 T HA -0.148 4.205 4.350 0.004 0.000 0.266 66 T C 2.038 176.733 174.700 -0.009 0.000 1.048 66 T CA 1.480 63.576 62.100 -0.006 0.000 1.139 66 T CB -0.254 68.668 68.868 0.090 0.000 0.874 66 T HN 0.409 nan 8.240 nan 0.000 0.455 67 S N 0.916 116.607 115.700 -0.014 0.000 2.368 67 S HA -0.128 4.345 4.470 0.004 0.000 0.225 67 S C 2.018 176.624 174.600 0.009 0.000 1.030 67 S CA 1.240 59.440 58.200 -0.001 0.000 0.999 67 S CB -0.194 63.047 63.200 0.068 0.000 0.844 67 S HN 0.459 nan 8.310 nan 0.000 0.459 68 K N 0.806 121.240 120.400 0.057 0.000 2.097 68 K HA -0.074 4.248 4.320 0.004 0.000 0.205 68 K C 2.334 178.910 176.600 -0.040 0.000 1.050 68 K CA 1.225 57.532 56.287 0.033 0.000 0.938 68 K CB -0.158 32.382 32.500 0.067 0.000 0.718 68 K HN 0.350 nan 8.250 nan 0.000 0.442 69 K N 1.482 121.851 120.400 -0.051 0.000 2.026 69 K HA -0.135 4.188 4.320 0.004 0.000 0.208 69 K C 2.037 178.568 176.600 -0.116 0.000 1.048 69 K CA 1.282 57.516 56.287 -0.088 0.000 0.929 69 K CB -0.097 32.355 32.500 -0.080 0.000 0.713 69 K HN 0.024 nan 8.250 nan 0.000 0.439 70 I N 1.291 121.803 120.570 -0.097 0.000 2.163 70 I HA -0.306 3.866 4.170 0.004 0.000 0.243 70 I C 2.567 178.601 176.117 -0.139 0.000 1.085 70 I CA 1.392 62.622 61.300 -0.116 0.000 1.347 70 I CB -0.433 37.473 38.000 -0.157 0.000 1.044 70 I HN 0.306 nan 8.210 nan 0.000 0.408 71 A N 1.642 124.381 122.820 -0.136 0.000 1.883 71 A HA -0.260 4.063 4.320 0.004 0.000 0.217 71 A C 2.388 179.946 177.584 -0.043 0.000 1.186 71 A CA 2.211 54.219 52.037 -0.049 0.000 0.624 71 A CB -0.781 18.192 19.000 -0.044 0.000 0.822 71 A HN 0.557 nan 8.150 nan 0.000 0.444 72 R N -0.119 120.314 120.500 -0.110 0.000 2.096 72 R HA -0.122 4.221 4.340 0.004 0.000 0.235 72 R C 1.722 177.919 176.300 -0.172 0.000 1.127 72 R CA 1.740 57.754 56.100 -0.143 0.000 0.968 72 R CB -0.594 29.622 30.300 -0.140 0.000 0.861 72 R HN 0.576 nan 8.270 nan 0.000 0.440 73 E N 0.246 120.293 120.200 -0.255 0.000 2.077 73 E HA -0.103 4.250 4.350 0.004 0.000 0.193 73 E C 2.207 178.774 176.600 -0.056 0.000 0.989 73 E CA 0.896 57.051 56.400 -0.407 0.000 0.800 73 E CB 0.041 29.430 29.700 -0.519 0.000 0.746 73 E HN 0.258 nan 8.360 nan 0.000 0.452 74 R N 0.559 121.077 120.500 0.030 0.000 2.081 74 R HA -0.089 4.253 4.340 0.004 0.000 0.235 74 R C 2.329 178.772 176.300 0.238 0.000 1.131 74 R CA 0.920 57.114 56.100 0.158 0.000 0.960 74 R CB -0.743 29.657 30.300 0.165 0.000 0.856 74 R HN 0.294 nan 8.270 nan 0.000 0.436 75 I N 1.252 121.918 120.570 0.160 0.000 2.163 75 I HA -0.281 3.891 4.170 0.004 0.000 0.243 75 I C 1.548 177.695 176.117 0.050 0.000 1.085 75 I CA 1.551 62.857 61.300 0.010 0.000 1.347 75 I CB -0.323 37.534 38.000 -0.239 0.000 1.044 75 I HN 0.038 nan 8.210 nan 0.000 0.408 76 D N 0.813 121.253 120.400 0.067 0.000 2.224 76 D HA -0.070 4.573 4.640 0.004 0.000 0.205 76 D C 2.139 178.545 176.300 0.177 0.000 0.965 76 D CA 1.226 55.306 54.000 0.133 0.000 0.852 76 D CB -0.109 40.820 40.800 0.215 0.000 0.947 76 D HN 0.336 nan 8.370 nan 0.000 0.494 77 A N 0.639 123.587 122.820 0.213 0.000 2.119 77 A HA -0.100 4.223 4.320 0.004 0.000 0.217 77 A C 0.830 178.482 177.584 0.114 0.000 1.153 77 A CA 0.456 52.598 52.037 0.176 0.000 0.692 77 A CB -0.338 18.785 19.000 0.206 0.000 0.799 77 A HN 0.207 nan 8.150 nan 0.000 0.458 78 K N -1.181 119.288 120.400 0.115 0.000 3.150 78 K HA -0.138 4.184 4.320 0.004 0.000 0.267 78 K C -0.200 176.452 176.600 0.088 0.000 1.028 78 K CA 0.606 56.950 56.287 0.095 0.000 0.753 78 K CB -2.438 30.099 32.500 0.061 0.000 1.288 78 K HN 0.811 nan 8.250 nan 0.000 0.473 79 V N -2.208 117.770 119.914 0.106 0.000 2.667 79 V HA 0.457 4.580 4.120 0.004 0.000 0.308 79 V C 0.496 176.623 176.094 0.055 0.000 1.048 79 V CA -1.260 61.083 62.300 0.073 0.000 0.928 79 V CB 1.985 33.852 31.823 0.073 0.000 1.004 79 V HN 0.244 nan 8.190 nan 0.000 0.444 80 N N 1.856 120.569 118.700 0.021 0.000 2.411 80 N HA -0.034 4.708 4.740 0.004 0.000 0.265 80 N C 0.728 176.200 175.510 -0.063 0.000 1.266 80 N CA 0.210 53.248 53.050 -0.019 0.000 0.889 80 N CB 0.784 39.265 38.487 -0.010 0.000 1.069 80 N HN 0.921 nan 8.380 nan 0.000 0.476 81 I N 4.748 125.185 120.570 -0.222 0.000 2.567 81 I HA -0.170 4.003 4.170 0.004 0.000 0.257 81 I C 1.983 178.090 176.117 -0.016 0.000 1.184 81 I CA 1.100 62.226 61.300 -0.290 0.000 1.451 81 I CB -0.388 37.103 38.000 -0.849 0.000 1.089 81 I HN 0.677 nan 8.210 nan 0.000 0.441 82 A N -0.265 122.547 122.820 -0.012 0.000 2.070 82 A HA -0.193 4.129 4.320 0.004 0.000 0.220 82 A C 2.137 179.765 177.584 0.073 0.000 1.159 82 A CA 1.558 53.621 52.037 0.042 0.000 0.656 82 A CB -0.657 18.354 19.000 0.019 0.000 0.800 82 A HN 0.590 nan 8.150 nan 0.000 0.453 83 E N -1.042 119.199 120.200 0.069 0.000 2.110 83 E HA -0.206 4.147 4.350 0.004 0.000 0.193 83 E C 1.689 178.384 176.600 0.159 0.000 0.988 83 E CA 1.386 57.838 56.400 0.086 0.000 0.804 83 E CB -0.337 29.392 29.700 0.049 0.000 0.745 83 E HN 0.810 nan 8.360 nan 0.000 0.458 84 F N 1.691 121.680 119.950 0.066 0.000 2.126 84 F HA -0.185 4.344 4.527 0.003 0.000 0.299 84 F C 1.900 177.776 175.800 0.126 0.000 1.096 84 F CA 1.285 59.346 58.000 0.103 0.000 1.255 84 F CB -0.157 38.882 39.000 0.065 0.000 0.997 84 F HN -0.111 nan 8.300 nan 0.000 0.479 85 I N 0.203 120.613 120.570 -0.266 0.000 2.179 85 I HA -0.342 3.831 4.170 0.004 0.000 0.242 85 I C 2.752 178.758 176.117 -0.185 0.000 1.088 85 I CA 1.772 62.878 61.300 -0.324 0.000 1.357 85 I CB -1.074 36.897 38.000 -0.049 0.000 1.051 85 I HN 0.335 nan 8.210 nan 0.000 0.409 86 H N 1.983 120.981 119.070 -0.121 0.000 2.319 86 H HA -0.195 4.363 4.556 0.004 0.000 0.297 86 H C 1.843 177.132 175.328 -0.066 0.000 1.097 86 H CA 2.176 58.177 56.048 -0.078 0.000 1.285 86 H CB -0.081 29.651 29.762 -0.050 0.000 1.368 86 H HN 0.299 nan 8.280 nan 0.000 0.495 87 N N -0.156 118.551 118.700 0.012 0.000 2.244 87 N HA -0.094 4.648 4.740 0.004 0.000 0.183 87 N C 1.957 177.559 175.510 0.153 0.000 1.016 87 N CA 1.570 54.656 53.050 0.060 0.000 0.866 87 N CB -0.665 37.921 38.487 0.165 0.000 0.980 87 N HN 0.378 nan 8.380 nan 0.000 0.430 88 T N 1.314 115.837 114.554 -0.051 0.000 2.777 88 T HA -0.025 4.328 4.350 0.004 0.000 0.266 88 T C 1.517 176.167 174.700 -0.084 0.000 1.040 88 T CA 0.860 62.953 62.100 -0.012 0.000 1.141 88 T CB -0.168 68.553 68.868 -0.244 0.000 0.868 88 T HN 0.227 nan 8.240 nan 0.000 0.444 89 N N 1.039 119.626 118.700 -0.189 0.000 2.289 89 N HA -0.040 4.702 4.740 0.004 0.000 0.184 89 N C 1.904 177.278 175.510 -0.227 0.000 1.016 89 N CA 0.498 53.402 53.050 -0.242 0.000 0.872 89 N CB -0.638 37.725 38.487 -0.208 0.000 0.973 89 N HN 0.204 nan 8.380 nan 0.000 0.433 90 V N 1.422 121.218 119.914 -0.197 0.000 2.332 90 V HA -0.240 3.882 4.120 0.004 0.000 0.248 90 V C 2.393 178.506 176.094 0.033 0.000 1.055 90 V CA 1.932 64.170 62.300 -0.104 0.000 1.038 90 V CB -0.949 30.809 31.823 -0.108 0.000 0.651 90 V HN 0.307 nan 8.190 nan 0.000 0.450 91 A N -0.452 122.448 122.820 0.132 0.000 1.898 91 A HA -0.236 4.086 4.320 0.004 0.000 0.216 91 A C 2.352 179.871 177.584 -0.108 0.000 1.181 91 A CA 2.041 54.146 52.037 0.113 0.000 0.620 91 A CB -0.482 18.548 19.000 0.051 0.000 0.819 91 A HN 0.513 nan 8.150 nan 0.000 0.442 92 K N -0.263 119.818 120.400 -0.532 0.000 2.063 92 K HA -0.120 4.202 4.320 0.004 0.000 0.208 92 K C 1.822 178.216 176.600 -0.343 0.000 1.048 92 K CA 1.685 57.462 56.287 -0.849 0.000 0.928 92 K CB -0.332 31.476 32.500 -1.154 0.000 0.713 92 K HN 0.503 nan 8.250 nan 0.000 0.442 93 I N 0.866 121.303 120.570 -0.221 0.000 2.226 93 I HA -0.249 3.924 4.170 0.004 0.000 0.245 93 I C 2.426 178.513 176.117 -0.050 0.000 1.100 93 I CA 1.260 62.491 61.300 -0.114 0.000 1.374 93 I CB -0.229 37.712 38.000 -0.098 0.000 1.057 93 I HN 0.265 nan 8.210 nan 0.000 0.413 94 E N 1.441 121.632 120.200 -0.016 0.000 2.072 94 E HA -0.172 4.181 4.350 0.004 0.000 0.191 94 E C 2.039 178.721 176.600 0.137 0.000 0.985 94 E CA 1.409 57.842 56.400 0.055 0.000 0.801 94 E CB -0.249 29.453 29.700 0.004 0.000 0.750 94 E HN 0.444 nan 8.360 nan 0.000 0.452 95 I N -0.069 120.581 120.570 0.133 0.000 2.226 95 I HA -0.278 3.894 4.170 0.004 0.000 0.245 95 I C 2.203 178.335 176.117 0.025 0.000 1.100 95 I CA 0.865 62.201 61.300 0.061 0.000 1.374 95 I CB -0.265 37.672 38.000 -0.105 0.000 1.057 95 I HN 0.215 nan 8.210 nan 0.000 0.413 96 M N 0.105 119.702 119.600 -0.005 0.000 2.159 96 M HA -0.176 4.306 4.480 0.004 0.000 0.263 96 M C 2.007 178.334 176.300 0.044 0.000 1.063 96 M CA 1.627 56.937 55.300 0.017 0.000 1.110 96 M CB -1.450 31.150 32.600 -0.000 0.000 1.374 96 M HN 0.270 nan 8.290 nan 0.000 0.411 97 N N 0.776 119.491 118.700 0.026 0.000 2.120 97 N HA -0.071 4.671 4.740 0.004 0.000 0.188 97 N C 1.814 177.323 175.510 -0.001 0.000 1.024 97 N CA 1.256 54.318 53.050 0.020 0.000 0.852 97 N CB -0.377 38.118 38.487 0.013 0.000 1.003 97 N HN 0.387 nan 8.380 nan 0.000 0.424 98 I N 0.367 120.926 120.570 -0.019 0.000 2.252 98 I HA -0.220 3.952 4.170 0.004 0.000 0.245 98 I C 2.186 178.233 176.117 -0.116 0.000 1.102 98 I CA 0.501 61.720 61.300 -0.135 0.000 1.385 98 I CB -0.189 37.690 38.000 -0.201 0.000 1.064 98 I HN 0.060 nan 8.210 nan 0.000 0.414 99 L N 0.479 121.688 121.223 -0.023 0.000 2.012 99 L HA -0.222 4.121 4.340 0.004 0.000 0.210 99 L C 2.468 179.398 176.870 0.100 0.000 1.073 99 L CA 2.177 57.040 54.840 0.039 0.000 0.748 99 L CB -0.994 41.102 42.059 0.062 0.000 0.891 99 L HN 0.178 nan 8.230 nan 0.000 0.431 100 T N -0.066 114.557 114.554 0.115 0.000 2.684 100 T HA -0.195 4.157 4.350 0.004 0.000 0.267 100 T C 1.959 176.666 174.700 0.012 0.000 1.036 100 T CA 1.973 64.122 62.100 0.081 0.000 1.148 100 T CB -0.388 68.515 68.868 0.058 0.000 0.863 100 T HN 0.324 nan 8.240 nan 0.000 0.436 101 L N 0.341 121.555 121.223 -0.017 0.000 2.141 101 L HA 0.040 4.383 4.340 0.004 0.000 0.209 101 L C 2.283 179.130 176.870 -0.038 0.000 1.094 101 L CA 0.838 55.657 54.840 -0.035 0.000 0.763 101 L CB -0.497 41.530 42.059 -0.053 0.000 0.908 101 L HN 0.253 nan 8.230 nan 0.000 0.437 102 L N -0.532 120.660 121.223 -0.052 0.000 2.456 102 L HA -0.106 4.237 4.340 0.004 0.000 0.224 102 L C 0.597 177.467 176.870 0.000 0.000 1.148 102 L CA 0.126 54.946 54.840 -0.033 0.000 0.825 102 L CB -0.572 41.459 42.059 -0.046 0.000 0.937 102 L HN 0.412 nan 8.230 nan 0.000 0.450 103 N N -0.079 118.625 118.700 0.006 0.000 2.696 103 N HA -0.117 4.625 4.740 0.004 0.000 0.256 103 N C -2.009 173.509 175.510 0.014 0.000 1.031 103 N CA 0.074 53.124 53.050 0.000 0.000 0.730 103 N CB -0.534 37.945 38.487 -0.013 0.000 0.894 103 N HN 0.248 nan 8.380 nan 0.000 0.544 104 P HA 0.165 nan 4.420 nan 0.000 0.274 104 P C -0.152 177.174 177.300 0.044 0.000 1.246 104 P CA -0.212 62.925 63.100 0.061 0.000 0.795 104 P CB 0.457 32.226 31.700 0.115 0.000 1.006 105 D N 0.286 120.709 120.400 0.038 0.000 2.371 105 D HA -0.050 4.592 4.640 0.004 0.000 0.242 105 D C 1.211 177.545 176.300 0.057 0.000 1.218 105 D CA -0.541 53.474 54.000 0.026 0.000 0.945 105 D CB 0.106 40.916 40.800 0.017 0.000 1.137 105 D HN 0.152 nan 8.370 nan 0.000 0.464 106 L N -0.235 121.010 121.223 0.036 0.000 2.012 106 L HA -0.203 4.139 4.340 0.004 0.000 0.210 106 L C 2.438 179.370 176.870 0.104 0.000 1.073 106 L CA 2.024 56.902 54.840 0.065 0.000 0.748 106 L CB -0.929 41.146 42.059 0.027 0.000 0.891 106 L HN 0.692 nan 8.230 nan 0.000 0.431 107 Q N -1.059 118.779 119.800 0.062 0.000 2.030 107 Q HA -0.331 4.011 4.340 0.004 0.000 0.204 107 Q C 2.325 178.357 176.000 0.054 0.000 0.986 107 Q CA 2.289 58.121 55.803 0.049 0.000 0.843 107 Q CB -0.209 28.544 28.738 0.026 0.000 0.904 107 Q HN 0.642 nan 8.270 nan 0.000 0.420 108 Q N -0.596 119.239 119.800 0.059 0.000 2.084 108 Q HA -0.217 4.125 4.340 0.004 0.000 0.202 108 Q C 1.759 177.801 176.000 0.070 0.000 0.978 108 Q CA 1.931 57.762 55.803 0.047 0.000 0.844 108 Q CB -0.609 28.156 28.738 0.044 0.000 0.898 108 Q HN 0.593 nan 8.270 nan 0.000 0.426 109 Y N 0.693 120.991 120.300 -0.003 0.000 2.128 109 Y HA -0.276 4.276 4.550 0.004 0.000 0.284 109 Y C 2.069 177.976 175.900 0.012 0.000 1.154 109 Y CA 2.317 60.420 58.100 0.004 0.000 1.149 109 Y CB -0.095 38.367 38.460 0.003 0.000 0.976 109 Y HN 0.248 nan 8.280 nan 0.000 0.505 110 Q N -0.479 119.388 119.800 0.111 0.000 2.084 110 Q HA -0.185 4.158 4.340 0.004 0.000 0.202 110 Q C 2.532 178.511 176.000 -0.035 0.000 0.978 110 Q CA 1.364 57.188 55.803 0.035 0.000 0.844 110 Q CB -0.384 28.401 28.738 0.078 0.000 0.898 110 Q HN 0.613 nan 8.270 nan 0.000 0.426 111 A N 0.806 123.610 122.820 -0.026 0.000 1.902 111 A HA -0.157 4.165 4.320 0.004 0.000 0.217 111 A C 2.043 179.586 177.584 -0.068 0.000 1.181 111 A CA 1.146 53.158 52.037 -0.042 0.000 0.623 111 A CB -0.607 18.370 19.000 -0.040 0.000 0.818 111 A HN 0.280 nan 8.150 nan 0.000 0.443 112 L N -0.750 120.416 121.223 -0.095 0.000 2.109 112 L HA -0.104 4.239 4.340 0.004 0.000 0.207 112 L C 2.479 179.291 176.870 -0.097 0.000 1.086 112 L CA 0.652 55.432 54.840 -0.100 0.000 0.760 112 L CB -0.456 41.543 42.059 -0.101 0.000 0.910 112 L HN 0.224 nan 8.230 nan 0.000 0.437 113 V N 0.304 120.094 119.914 -0.207 0.000 2.332 113 V HA -0.334 3.788 4.120 0.004 0.000 0.248 113 V C 2.597 178.682 176.094 -0.015 0.000 1.055 113 V CA 1.933 64.131 62.300 -0.169 0.000 1.038 113 V CB -0.516 31.132 31.823 -0.291 0.000 0.651 113 V HN 0.446 nan 8.190 nan 0.000 0.450 114 K N 0.117 120.512 120.400 -0.008 0.000 2.026 114 K HA -0.229 4.094 4.320 0.004 0.000 0.208 114 K C 2.249 178.916 176.600 0.111 0.000 1.048 114 K CA 1.695 58.008 56.287 0.044 0.000 0.929 114 K CB -0.116 32.397 32.500 0.021 0.000 0.713 114 K HN 0.398 nan 8.250 nan 0.000 0.439 115 K N 0.364 120.823 120.400 0.097 0.000 2.057 115 K HA -0.088 4.234 4.320 0.004 0.000 0.206 115 K C 2.144 178.973 176.600 0.382 0.000 1.050 115 K CA 1.496 57.905 56.287 0.204 0.000 0.935 115 K CB -0.139 32.355 32.500 -0.010 0.000 0.715 115 K HN 0.160 nan 8.250 nan 0.000 0.439 116 I N 1.739 122.507 120.570 0.329 0.000 2.163 116 I HA -0.332 3.840 4.170 0.004 0.000 0.243 116 I C 1.850 178.270 176.117 0.506 0.000 1.085 116 I CA 1.159 62.772 61.300 0.521 0.000 1.347 116 I CB -0.337 37.875 38.000 0.353 0.000 1.044 116 I HN 0.186 nan 8.210 nan 0.000 0.408 117 N N 0.527 119.411 118.700 0.307 0.000 2.120 117 N HA -0.189 4.554 4.740 0.004 0.000 0.188 117 N C 1.863 177.530 175.510 0.262 0.000 1.024 117 N CA 1.238 54.441 53.050 0.255 0.000 0.852 117 N CB -0.335 38.241 38.487 0.148 0.000 1.003 117 N HN 0.442 nan 8.380 nan 0.000 0.424 118 Q N -0.570 119.379 119.800 0.249 0.000 2.084 118 Q HA -0.106 4.237 4.340 0.004 0.000 0.202 118 Q C 1.794 177.874 176.000 0.133 0.000 0.978 118 Q CA 1.157 57.073 55.803 0.188 0.000 0.844 118 Q CB -0.230 28.644 28.738 0.227 0.000 0.898 118 Q HN 0.347 nan 8.270 nan 0.000 0.426 119 F N -0.072 119.877 119.950 -0.001 0.000 2.075 119 F HA -0.221 4.309 4.527 0.004 0.000 0.297 119 F C 1.599 177.314 175.800 -0.142 0.000 1.113 119 F CA 1.421 59.285 58.000 -0.227 0.000 1.218 119 F CB -0.106 38.780 39.000 -0.189 0.000 0.984 119 F HN -0.032 nan 8.300 nan 0.000 0.472 120 F N 0.770 120.909 119.950 0.315 0.000 2.206 120 F HA -0.147 4.382 4.527 0.003 0.000 0.298 120 F C 2.269 178.125 175.800 0.093 0.000 1.090 120 F CA 1.407 59.514 58.000 0.178 0.000 1.323 120 F CB -0.843 38.254 39.000 0.161 0.000 1.028 120 F HN -0.044 nan 8.300 nan 0.000 0.492 121 D N -1.132 119.426 120.400 0.263 0.000 2.123 121 D HA -0.221 4.422 4.640 0.004 0.000 0.196 121 D C 2.058 178.479 176.300 0.202 0.000 0.992 121 D CA 1.580 55.700 54.000 0.200 0.000 0.833 121 D CB -0.538 40.355 40.800 0.156 0.000 0.954 121 D HN 0.277 nan 8.370 nan 0.000 0.455 122 H N 0.029 119.113 119.070 0.024 0.000 2.357 122 H HA -0.045 4.513 4.556 0.003 0.000 0.301 122 H C 1.956 177.314 175.328 0.051 0.000 1.082 122 H CA 0.962 57.021 56.048 0.019 0.000 1.342 122 H CB -0.424 29.248 29.762 -0.149 0.000 1.389 122 H HN 0.039 nan 8.280 nan 0.000 0.511 123 L N 0.191 121.344 121.223 -0.118 0.000 2.012 123 L HA -0.133 4.209 4.340 0.004 0.000 0.210 123 L C 2.159 179.150 176.870 0.201 0.000 1.073 123 L CA 1.711 56.507 54.840 -0.073 0.000 0.748 123 L CB -0.746 41.218 42.059 -0.157 0.000 0.891 123 L HN 0.412 nan 8.230 nan 0.000 0.431 124 I N -1.897 118.827 120.570 0.257 0.000 2.202 124 I HA -0.301 3.871 4.170 0.004 0.000 0.242 124 I C 2.395 178.678 176.117 0.275 0.000 1.091 124 I CA 1.522 63.037 61.300 0.358 0.000 1.368 124 I CB -0.478 37.657 38.000 0.225 0.000 1.058 124 I HN 0.367 nan 8.210 nan 0.000 0.410 125 Y N 0.693 121.055 120.300 0.105 0.000 2.097 125 Y HA -0.378 4.174 4.550 0.003 0.000 0.282 125 Y C 2.546 178.464 175.900 0.031 0.000 1.152 125 Y CA 1.803 59.940 58.100 0.061 0.000 1.136 125 Y CB -0.771 37.716 38.460 0.045 0.000 0.975 125 Y HN 0.126 nan 8.280 nan 0.000 0.498 126 Y N 0.592 120.729 120.300 -0.271 0.000 2.242 126 Y HA -0.195 4.357 4.550 0.004 0.000 0.291 126 Y C 2.497 178.262 175.900 -0.225 0.000 1.137 126 Y CA 2.231 60.113 58.100 -0.363 0.000 1.181 126 Y CB -0.452 37.747 38.460 -0.436 0.000 0.989 126 Y HN 0.173 nan 8.280 nan 0.000 0.527 127 T N -0.933 113.608 114.554 -0.020 0.000 2.737 127 T HA -0.159 4.193 4.350 0.004 0.000 0.265 127 T C 2.021 176.628 174.700 -0.155 0.000 1.038 127 T CA 1.596 63.602 62.100 -0.156 0.000 1.144 127 T CB -0.678 67.903 68.868 -0.478 0.000 0.866 127 T HN 0.129 nan 8.240 nan 0.000 0.434 128 V N 1.016 120.880 119.914 -0.083 0.000 2.358 128 V HA -0.183 3.940 4.120 0.004 0.000 0.246 128 V C 2.274 178.327 176.094 -0.069 0.000 1.047 128 V CA 2.001 64.276 62.300 -0.042 0.000 1.035 128 V CB -0.733 31.095 31.823 0.009 0.000 0.658 128 V HN 0.573 nan 8.190 nan 0.000 0.452 129 H N 0.159 119.014 119.070 -0.358 0.000 2.319 129 H HA -0.193 4.364 4.556 0.003 0.000 0.299 129 H C 2.595 177.772 175.328 -0.251 0.000 1.092 129 H CA 2.177 57.974 56.048 -0.419 0.000 1.302 129 H CB -0.171 29.102 29.762 -0.815 0.000 1.373 129 H HN 0.364 nan 8.280 nan 0.000 0.497 130 S N -1.185 114.373 115.700 -0.236 0.000 2.368 130 S HA -0.221 4.251 4.470 0.004 0.000 0.224 130 S C 2.062 176.594 174.600 -0.113 0.000 1.029 130 S CA 1.208 59.297 58.200 -0.185 0.000 0.988 130 S CB -0.749 62.378 63.200 -0.121 0.000 0.838 130 S HN 0.631 nan 8.310 nan 0.000 0.462 131 Y N 0.624 120.824 120.300 -0.166 0.000 2.081 131 Y HA -0.252 4.300 4.550 0.003 0.000 0.280 131 Y C 2.145 177.986 175.900 -0.097 0.000 1.163 131 Y CA 2.323 60.349 58.100 -0.123 0.000 1.135 131 Y CB -0.785 37.615 38.460 -0.101 0.000 0.970 131 Y HN 0.498 nan 8.280 nan 0.000 0.498 132 Y N 0.752 121.031 120.300 -0.035 0.000 2.293 132 Y HA -0.144 4.409 4.550 0.005 0.000 0.291 132 Y C 2.294 178.054 175.900 -0.233 0.000 1.137 132 Y CA 1.801 59.831 58.100 -0.117 0.000 1.202 132 Y CB -0.220 38.194 38.460 -0.076 0.000 0.990 132 Y HN 0.203 nan 8.280 nan 0.000 0.537 133 E N 0.019 120.138 120.200 -0.136 0.000 2.077 133 E HA -0.248 4.105 4.350 0.004 0.000 0.193 133 E C 2.022 178.490 176.600 -0.220 0.000 0.989 133 E CA 1.575 57.858 56.400 -0.194 0.000 0.800 133 E CB -0.113 29.439 29.700 -0.247 0.000 0.746 133 E HN 0.685 nan 8.360 nan 0.000 0.452 134 Q N 0.169 119.829 119.800 -0.233 0.000 2.245 134 Q HA -0.065 4.277 4.340 0.004 0.000 0.201 134 Q C 2.003 177.835 176.000 -0.281 0.000 0.955 134 Q CA 0.667 56.335 55.803 -0.224 0.000 0.870 134 Q CB 0.102 28.718 28.738 -0.205 0.000 0.945 134 Q HN 0.043 nan 8.270 nan 0.000 0.461 135 K N 0.706 120.873 120.400 -0.389 0.000 2.186 135 K HA 0.064 4.387 4.320 0.004 0.000 0.202 135 K C 0.811 177.212 176.600 -0.332 0.000 1.052 135 K CA 0.434 56.478 56.287 -0.404 0.000 0.965 135 K CB 0.066 32.231 32.500 -0.559 0.000 0.746 135 K HN 0.115 nan 8.250 nan 0.000 0.457 136 A N 0.000 122.583 122.820 -0.396 0.000 2.254 136 A HA 0.000 4.322 4.320 0.004 0.000 0.244 136 A CA 0.000 51.829 52.037 -0.347 0.000 0.836 136 A CB 0.000 18.792 19.000 -0.347 0.000 0.831 136 A HN 0.000 nan 8.150 nan 0.000 0.486