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 2wrj_1_O DATA FIRST_RESID 1 DATA SEQUENCE MIQPQTYLEV ADNTGARKIM CIRVLKGSNA KYATVGDVIV ASVKEAIPRG DATA SEQUENCE AVKEGDVVKA VVVRTKKEIK RPDGSAIRFD DNAAVIINNQ LEPRGTRVFG DATA SEQUENCE PVARELREKG FMKIVSLAPE VL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.421 176.300 0.201 0.000 1.140 1 M CA 0.000 55.381 55.300 0.135 0.000 0.988 1 M CB 0.000 32.649 32.600 0.081 0.000 1.302 2 I N 3.528 124.216 120.570 0.195 0.000 2.493 2 I HA 0.591 4.760 4.170 -0.000 0.000 0.298 2 I C -0.206 175.970 176.117 0.099 0.000 0.998 2 I CA -0.119 61.257 61.300 0.126 0.000 1.137 2 I CB 2.002 40.047 38.000 0.075 0.000 1.310 2 I HN 0.755 nan 8.210 nan 0.000 0.445 3 Q N 6.669 126.488 119.800 0.032 0.000 2.418 3 Q HA 0.552 4.892 4.340 -0.000 0.000 0.282 3 Q C -2.980 172.994 176.000 -0.044 0.000 1.044 3 Q CA -1.947 53.823 55.803 -0.055 0.000 0.813 3 Q CB 2.477 31.115 28.738 -0.166 0.000 1.428 3 Q HN 0.286 nan 8.270 nan 0.000 0.402 4 P HA -0.163 nan 4.420 nan 0.000 0.258 4 P C -0.233 177.045 177.300 -0.037 0.000 1.172 4 P CA 0.982 64.051 63.100 -0.052 0.000 0.762 4 P CB 0.974 32.641 31.700 -0.055 0.000 0.764 5 Q N 0.106 119.884 119.800 -0.037 0.000 3.559 5 Q HA -0.088 4.251 4.340 -0.000 0.000 0.187 5 Q C -0.410 175.610 176.000 0.034 0.000 0.635 5 Q CA 1.268 57.066 55.803 -0.009 0.000 1.165 5 Q CB -2.104 26.643 28.738 0.014 0.000 0.752 5 Q HN 0.532 nan 8.270 nan 0.000 1.152 6 T N 1.275 115.842 114.554 0.023 0.000 2.884 6 T HA 0.410 4.760 4.350 -0.000 0.000 0.298 6 T C -0.248 174.486 174.700 0.057 0.000 0.998 6 T CA 0.038 62.185 62.100 0.078 0.000 1.124 6 T CB 0.231 69.135 68.868 0.060 0.000 0.931 6 T HN 0.122 nan 8.240 nan 0.000 0.531 7 Y N 2.256 122.561 120.300 0.008 0.000 2.310 7 Y HA 0.441 4.991 4.550 -0.000 0.000 0.326 7 Y C 0.136 176.039 175.900 0.005 0.000 1.151 7 Y CA -0.954 57.149 58.100 0.005 0.000 1.195 7 Y CB 0.783 39.247 38.460 0.006 0.000 1.210 7 Y HN 0.260 nan 8.280 nan 0.000 0.483 8 L N 2.816 124.097 121.223 0.098 0.000 2.365 8 L HA 0.334 4.673 4.340 -0.000 0.000 0.273 8 L C -0.359 176.551 176.870 0.067 0.000 1.000 8 L CA -1.129 53.747 54.840 0.060 0.000 0.819 8 L CB 1.767 43.828 42.059 0.002 0.000 1.284 8 L HN 0.575 nan 8.230 nan 0.000 0.418 9 E N 1.875 122.107 120.200 0.053 0.000 2.290 9 E HA 0.276 4.626 4.350 -0.000 0.000 0.277 9 E C -0.592 176.023 176.600 0.024 0.000 1.035 9 E CA -0.276 56.152 56.400 0.047 0.000 0.873 9 E CB 1.048 30.770 29.700 0.038 0.000 1.029 9 E HN 0.336 nan 8.360 nan 0.000 0.419 10 V N 2.104 122.037 119.914 0.031 0.000 2.461 10 V HA 0.709 4.829 4.120 -0.000 0.000 0.275 10 V C 0.230 176.345 176.094 0.036 0.000 1.047 10 V CA -0.378 61.929 62.300 0.011 0.000 0.955 10 V CB 1.142 32.971 31.823 0.010 0.000 0.988 10 V HN 0.699 nan 8.190 nan 0.000 0.471 11 A N 4.591 127.410 122.820 -0.002 0.000 3.079 11 A HA 0.741 5.060 4.320 -0.000 0.000 0.315 11 A C -0.276 177.232 177.584 -0.126 0.000 1.334 11 A CA -0.117 51.934 52.037 0.023 0.000 1.048 11 A CB -0.824 18.170 19.000 -0.010 0.000 1.156 11 A HN 1.266 nan 8.150 nan 0.000 0.523 12 D N -1.188 119.127 120.400 -0.141 0.000 2.766 12 D HA 0.003 4.643 4.640 -0.000 0.000 0.244 12 D C -0.586 175.622 176.300 -0.154 0.000 1.198 12 D CA -0.672 53.119 54.000 -0.349 0.000 0.739 12 D CB -0.357 40.300 40.800 -0.239 0.000 1.379 12 D HN 0.084 nan 8.370 nan 0.000 0.437 13 N N -0.625 117.961 118.700 -0.191 0.000 2.523 13 N HA 0.008 4.748 4.740 -0.000 0.000 0.208 13 N C 0.562 176.068 175.510 -0.008 0.000 1.313 13 N CA 0.015 53.072 53.050 0.011 0.000 0.853 13 N CB -0.355 38.156 38.487 0.040 0.000 1.090 13 N HN 0.429 nan 8.380 nan 0.000 0.463 14 T N -1.045 113.489 114.554 -0.033 0.000 2.946 14 T HA 0.018 4.368 4.350 -0.000 0.000 0.271 14 T C 1.524 176.221 174.700 -0.006 0.000 1.104 14 T CA 1.472 63.554 62.100 -0.029 0.000 1.114 14 T CB -0.346 68.497 68.868 -0.041 0.000 0.867 14 T HN 0.698 nan 8.240 nan 0.000 0.513 15 G N 0.654 109.463 108.800 0.015 0.000 2.493 15 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.206 15 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.206 15 G C 0.425 175.340 174.900 0.025 0.000 1.109 15 G CA -0.112 45.001 45.100 0.021 0.000 0.689 15 G HN 0.852 nan 8.290 nan 0.000 0.516 16 A N 0.193 123.022 122.820 0.016 0.000 2.448 16 A HA 0.652 4.972 4.320 -0.000 0.000 0.239 16 A C 1.298 178.904 177.584 0.035 0.000 1.080 16 A CA 1.150 53.199 52.037 0.019 0.000 0.779 16 A CB 0.262 19.265 19.000 0.004 0.000 1.026 16 A HN 0.435 nan 8.150 nan 0.000 0.499 17 R N -0.398 120.126 120.500 0.040 0.000 2.541 17 R HA 0.288 4.628 4.340 -0.000 0.000 0.332 17 R C -0.754 175.583 176.300 0.062 0.000 0.951 17 R CA 0.349 56.480 56.100 0.051 0.000 1.136 17 R CB 0.398 30.725 30.300 0.044 0.000 1.449 17 R HN 0.783 nan 8.270 nan 0.000 0.531 18 K N 0.768 121.208 120.400 0.065 0.000 2.633 18 K HA 0.274 4.594 4.320 -0.000 0.000 0.268 18 K C -1.414 175.223 176.600 0.061 0.000 1.005 18 K CA -0.299 56.050 56.287 0.104 0.000 0.976 18 K CB 1.741 34.350 32.500 0.182 0.000 1.372 18 K HN 0.046 nan 8.250 nan 0.000 0.420 19 I N -0.323 120.244 120.570 -0.005 0.000 2.730 19 I HA 0.593 4.763 4.170 -0.000 0.000 0.298 19 I C -0.847 175.092 176.117 -0.296 0.000 1.089 19 I CA -1.053 60.171 61.300 -0.127 0.000 1.041 19 I CB 2.306 40.253 38.000 -0.088 0.000 1.235 19 I HN 0.538 nan 8.210 nan 0.000 0.423 20 M N 5.171 124.503 119.600 -0.448 0.000 2.363 20 M HA 0.387 4.867 4.480 -0.000 0.000 0.343 20 M C -0.487 175.659 176.300 -0.256 0.000 1.165 20 M CA -0.477 54.494 55.300 -0.548 0.000 1.046 20 M CB 1.608 33.757 32.600 -0.752 0.000 1.648 20 M HN 1.022 nan 8.290 nan 0.000 0.452 21 C N 5.448 124.642 119.300 -0.176 0.000 2.676 21 C HA 0.231 4.691 4.460 -0.000 0.000 0.416 21 C C 1.262 176.196 174.990 -0.093 0.000 1.299 21 C CA -0.405 58.552 59.018 -0.101 0.000 2.048 21 C CB -0.307 27.397 27.740 -0.060 0.000 2.713 21 C HN 0.895 nan 8.230 nan 0.000 0.624 22 I N 2.970 123.498 120.570 -0.070 0.000 4.471 22 I HA 0.268 4.438 4.170 -0.000 0.000 0.326 22 I C 0.667 176.757 176.117 -0.046 0.000 1.300 22 I CA 0.699 61.964 61.300 -0.059 0.000 1.237 22 I CB -0.701 37.266 38.000 -0.054 0.000 1.195 22 I HN 0.903 nan 8.210 nan 0.000 0.427 23 R N 0.870 121.346 120.500 -0.041 0.000 3.321 23 R HA 0.295 4.635 4.340 -0.000 0.000 0.271 23 R C -1.769 174.517 176.300 -0.023 0.000 0.994 23 R CA -0.622 55.458 56.100 -0.034 0.000 0.920 23 R CB 0.844 31.127 30.300 -0.029 0.000 1.271 23 R HN -0.198 nan 8.270 nan 0.000 0.531 24 V N 1.539 121.442 119.914 -0.018 0.000 2.509 24 V HA 0.508 4.628 4.120 -0.000 0.000 0.284 24 V C 0.094 176.191 176.094 0.006 0.000 1.047 24 V CA -0.680 61.620 62.300 -0.000 0.000 0.952 24 V CB 1.380 33.209 31.823 0.010 0.000 0.988 24 V HN 0.745 nan 8.190 nan 0.000 0.469 25 L N 3.848 125.080 121.223 0.015 0.000 2.934 25 L HA 0.335 4.675 4.340 -0.000 0.000 0.233 25 L C 1.121 178.007 176.870 0.026 0.000 1.358 25 L CA -0.034 54.817 54.840 0.018 0.000 1.233 25 L CB -0.345 41.729 42.059 0.024 0.000 1.594 25 L HN 0.890 nan 8.230 nan 0.000 0.439 26 K N 0.278 120.693 120.400 0.024 0.000 2.878 26 K HA 0.376 4.696 4.320 -0.000 0.000 0.204 26 K C 1.142 177.755 176.600 0.020 0.000 1.093 26 K CA 0.688 56.992 56.287 0.028 0.000 1.250 26 K CB -0.201 32.320 32.500 0.036 0.000 1.692 26 K HN 0.188 nan 8.250 nan 0.000 0.470 27 G N -0.804 108.007 108.800 0.019 0.000 3.075 27 G HA2 0.120 4.079 3.960 -0.000 0.000 0.156 27 G HA3 0.120 4.079 3.960 -0.000 0.000 0.156 27 G C 0.253 175.158 174.900 0.008 0.000 1.403 27 G CA 0.269 45.378 45.100 0.014 0.000 1.033 27 G HN 0.448 nan 8.290 nan 0.000 0.589 28 S N -1.106 114.598 115.700 0.007 0.000 2.557 28 S HA 0.144 4.614 4.470 -0.000 0.000 0.223 28 S C 0.423 175.023 174.600 -0.000 0.000 0.969 28 S CA 0.537 58.738 58.200 0.002 0.000 0.927 28 S CB -0.236 62.966 63.200 0.002 0.000 0.806 28 S HN 0.760 nan 8.310 nan 0.000 0.489 29 N N 0.398 119.099 118.700 0.001 0.000 2.898 29 N HA 0.244 4.984 4.740 -0.000 0.000 0.203 29 N C -0.610 174.899 175.510 -0.001 0.000 1.276 29 N CA -0.061 52.986 53.050 -0.004 0.000 1.743 29 N CB -0.369 38.117 38.487 -0.003 0.000 1.505 29 N HN 0.304 nan 8.380 nan 0.000 0.636 30 A N 0.655 123.478 122.820 0.005 0.000 2.450 30 A HA 0.318 4.638 4.320 -0.000 0.000 0.255 30 A C 1.129 178.705 177.584 -0.012 0.000 1.096 30 A CA -0.257 51.793 52.037 0.022 0.000 0.778 30 A CB 0.564 19.586 19.000 0.036 0.000 1.031 30 A HN 0.352 nan 8.150 nan 0.000 0.494 31 K N 0.940 121.344 120.400 0.006 0.000 2.076 31 K HA 0.002 4.322 4.320 -0.000 0.000 0.204 31 K C -0.423 175.917 176.600 -0.433 0.000 1.051 31 K CA 1.304 57.472 56.287 -0.200 0.000 0.949 31 K CB -0.095 32.342 32.500 -0.104 0.000 0.726 31 K HN 0.781 nan 8.250 nan 0.000 0.443 32 Y N -0.975 119.334 120.300 0.014 0.000 2.790 32 Y HA 0.585 5.135 4.550 -0.000 0.000 0.323 32 Y C -0.754 175.156 175.900 0.018 0.000 1.230 32 Y CA -1.747 56.363 58.100 0.016 0.000 1.121 32 Y CB 1.444 39.915 38.460 0.019 0.000 1.328 32 Y HN -0.164 nan 8.280 nan 0.000 0.514 33 A N 0.598 123.544 122.820 0.210 0.000 2.429 33 A HA 0.611 4.931 4.320 -0.000 0.000 0.289 33 A C -0.971 176.677 177.584 0.107 0.000 1.043 33 A CA -0.517 51.593 52.037 0.122 0.000 0.722 33 A CB 1.339 20.384 19.000 0.076 0.000 1.243 33 A HN 0.641 nan 8.150 nan 0.000 0.415 34 T N 1.103 115.710 114.554 0.089 0.000 2.932 34 T HA 0.534 4.884 4.350 -0.000 0.000 0.289 34 T C -0.009 174.733 174.700 0.070 0.000 1.039 34 T CA -0.255 61.889 62.100 0.074 0.000 1.024 34 T CB 0.960 69.865 68.868 0.062 0.000 1.090 34 T HN 1.391 nan 8.240 nan 0.000 0.496 35 V N 3.299 123.253 119.914 0.066 0.000 3.121 35 V HA 0.083 4.203 4.120 -0.000 0.000 0.277 35 V C 1.840 177.986 176.094 0.086 0.000 1.474 35 V CA 1.828 64.165 62.300 0.062 0.000 1.468 35 V CB -0.917 30.955 31.823 0.082 0.000 0.819 35 V HN 1.527 nan 8.190 nan 0.000 0.450 36 G N 3.016 111.876 108.800 0.101 0.000 2.176 36 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.232 36 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.232 36 G C -0.163 174.870 174.900 0.222 0.000 0.986 36 G CA 0.089 45.313 45.100 0.206 0.000 0.643 36 G HN 0.727 nan 8.290 nan 0.000 0.522 37 D N 0.244 120.721 120.400 0.128 0.000 2.181 37 D HA 0.557 5.197 4.640 -0.000 0.000 0.248 37 D C 0.527 176.879 176.300 0.086 0.000 1.020 37 D CA -0.142 53.926 54.000 0.113 0.000 0.891 37 D CB 2.125 42.973 40.800 0.080 0.000 1.187 37 D HN 0.238 nan 8.370 nan 0.000 0.443 38 V N 2.157 122.128 119.914 0.095 0.000 2.427 38 V HA 0.515 4.635 4.120 -0.000 0.000 0.286 38 V C 0.548 176.659 176.094 0.027 0.000 1.034 38 V CA -0.789 61.546 62.300 0.058 0.000 0.893 38 V CB 0.902 32.783 31.823 0.097 0.000 0.982 38 V HN 0.406 nan 8.190 nan 0.000 0.452 39 I N 1.812 122.382 120.570 -0.001 0.000 2.957 39 I HA 0.891 5.061 4.170 -0.000 0.000 0.310 39 I C -0.687 175.418 176.117 -0.021 0.000 1.063 39 I CA -1.225 60.069 61.300 -0.010 0.000 1.033 39 I CB 2.444 40.433 38.000 -0.019 0.000 1.230 39 I HN 0.330 nan 8.210 nan 0.000 0.447 40 V N 2.054 121.953 119.914 -0.025 0.000 2.398 40 V HA 0.878 4.997 4.120 -0.000 0.000 0.286 40 V C 0.217 176.284 176.094 -0.045 0.000 1.026 40 V CA -0.411 61.871 62.300 -0.030 0.000 0.868 40 V CB 0.490 32.298 31.823 -0.024 0.000 0.982 40 V HN 0.977 nan 8.190 nan 0.000 0.443 41 A N 3.008 125.797 122.820 -0.053 0.000 2.455 41 A HA 0.791 5.111 4.320 -0.000 0.000 0.300 41 A C -0.271 177.269 177.584 -0.075 0.000 1.040 41 A CA -0.484 51.508 52.037 -0.074 0.000 0.697 41 A CB 1.967 20.916 19.000 -0.084 0.000 1.265 41 A HN 0.890 nan 8.150 nan 0.000 0.407 42 S N 1.152 116.797 115.700 -0.091 0.000 2.565 42 S HA 0.507 4.976 4.470 -0.000 0.000 0.274 42 S C 0.036 174.581 174.600 -0.093 0.000 1.309 42 S CA -0.389 57.763 58.200 -0.081 0.000 1.043 42 S CB 0.374 63.526 63.200 -0.080 0.000 0.939 42 S HN 0.993 nan 8.310 nan 0.000 0.504 43 V N 6.061 125.939 119.914 -0.060 0.000 2.583 43 V HA 0.346 4.466 4.120 -0.000 0.000 0.287 43 V C 0.909 176.984 176.094 -0.033 0.000 1.051 43 V CA -0.352 61.920 62.300 -0.046 0.000 1.010 43 V CB 1.188 32.997 31.823 -0.023 0.000 0.988 43 V HN 0.878 nan 8.190 nan 0.000 0.478 44 K N 2.499 122.891 120.400 -0.014 0.000 2.391 44 K HA 0.237 4.557 4.320 -0.000 0.000 0.197 44 K C 0.356 177.003 176.600 0.079 0.000 1.087 44 K CA 0.288 56.604 56.287 0.049 0.000 1.012 44 K CB 0.817 33.389 32.500 0.121 0.000 0.925 44 K HN 1.011 nan 8.250 nan 0.000 0.547 45 E N -0.919 119.317 120.200 0.059 0.000 2.388 45 E HA 0.622 4.971 4.350 -0.000 0.000 0.282 45 E C -1.751 174.871 176.600 0.037 0.000 1.026 45 E CA -0.974 55.457 56.400 0.051 0.000 0.820 45 E CB 1.568 31.307 29.700 0.065 0.000 1.226 45 E HN -0.069 nan 8.360 nan 0.000 0.432 46 A N 2.587 125.424 122.820 0.028 0.000 2.604 46 A HA 0.610 4.929 4.320 -0.000 0.000 0.295 46 A C -1.004 176.593 177.584 0.021 0.000 1.067 46 A CA -0.949 51.103 52.037 0.024 0.000 0.683 46 A CB 0.891 19.901 19.000 0.017 0.000 1.281 46 A HN 0.597 nan 8.150 nan 0.000 0.407 47 I N 1.885 122.469 120.570 0.023 0.000 2.696 47 I HA 0.205 4.375 4.170 -0.000 0.000 0.284 47 I C -1.316 174.810 176.117 0.016 0.000 1.129 47 I CA -1.412 59.900 61.300 0.020 0.000 1.410 47 I CB 0.386 38.401 38.000 0.024 0.000 1.399 47 I HN 0.543 nan 8.210 nan 0.000 0.579 48 P HA -0.221 nan 4.420 nan 0.000 0.225 48 P C -0.466 176.840 177.300 0.010 0.000 1.037 48 P CA 0.922 64.028 63.100 0.010 0.000 0.997 48 P CB -0.001 31.704 31.700 0.009 0.000 0.612 49 R N 0.911 121.416 120.500 0.009 0.000 2.474 49 R HA 0.380 4.720 4.340 -0.000 0.000 0.339 49 R C 0.431 176.737 176.300 0.009 0.000 1.033 49 R CA 0.507 56.611 56.100 0.008 0.000 0.997 49 R CB -1.435 28.869 30.300 0.007 0.000 0.963 49 R HN 0.426 nan 8.270 nan 0.000 0.438 50 G N 0.268 109.073 108.800 0.008 0.000 2.766 50 G HA2 0.481 4.441 3.960 -0.000 0.000 0.288 50 G HA3 0.481 4.441 3.960 -0.000 0.000 0.288 50 G C -0.047 174.855 174.900 0.002 0.000 1.408 50 G CA -0.314 44.791 45.100 0.008 0.000 0.852 50 G HN 0.412 nan 8.290 nan 0.000 0.487 51 A N -1.123 121.696 122.820 -0.001 0.000 2.206 51 A HA 0.531 4.851 4.320 -0.000 0.000 0.211 51 A C 0.498 178.077 177.584 -0.007 0.000 1.158 51 A CA 0.725 52.759 52.037 -0.006 0.000 0.761 51 A CB -0.140 18.854 19.000 -0.010 0.000 0.801 51 A HN 0.756 nan 8.150 nan 0.000 0.473 52 V N -0.601 119.310 119.914 -0.005 0.000 2.971 52 V HA 0.490 4.610 4.120 -0.000 0.000 0.309 52 V C -0.917 175.176 176.094 -0.001 0.000 1.130 52 V CA -0.807 61.489 62.300 -0.006 0.000 0.964 52 V CB 2.356 34.173 31.823 -0.010 0.000 1.029 52 V HN 0.396 nan 8.190 nan 0.000 0.427 53 K N 1.962 122.361 120.400 -0.002 0.000 2.543 53 K HA 0.427 4.747 4.320 -0.000 0.000 0.255 53 K C -0.967 175.633 176.600 -0.000 0.000 0.934 53 K CA -0.890 55.398 56.287 0.001 0.000 0.810 53 K CB 2.485 34.986 32.500 0.002 0.000 1.315 53 K HN 0.755 nan 8.250 nan 0.000 0.433 54 E N 0.383 120.586 120.200 0.004 0.000 3.225 54 E HA -0.227 4.123 4.350 -0.000 0.000 0.289 54 E C 0.950 177.549 176.600 -0.002 0.000 0.885 54 E CA 1.708 58.110 56.400 0.004 0.000 0.986 54 E CB -0.016 29.691 29.700 0.012 0.000 0.971 54 E HN 0.914 nan 8.360 nan 0.000 0.508 55 G N 2.830 111.626 108.800 -0.007 0.000 2.308 55 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.221 55 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.221 55 G C -0.228 174.663 174.900 -0.016 0.000 1.032 55 G CA 0.029 45.124 45.100 -0.010 0.000 0.623 55 G HN 0.603 nan 8.290 nan 0.000 0.506 56 D N 1.181 121.572 120.400 -0.015 0.000 2.487 56 D HA 0.392 5.032 4.640 -0.000 0.000 0.243 56 D C 0.505 176.789 176.300 -0.026 0.000 1.154 56 D CA 0.186 54.175 54.000 -0.018 0.000 0.876 56 D CB 1.555 42.345 40.800 -0.016 0.000 1.161 56 D HN 0.228 nan 8.370 nan 0.000 0.478 57 V N 4.088 123.987 119.914 -0.025 0.000 2.389 57 V HA 0.241 4.361 4.120 -0.000 0.000 0.264 57 V C 0.522 176.599 176.094 -0.028 0.000 1.049 57 V CA -0.295 61.987 62.300 -0.029 0.000 0.932 57 V CB 0.726 32.535 31.823 -0.025 0.000 1.011 57 V HN 0.396 nan 8.190 nan 0.000 0.475 58 V N 3.348 123.241 119.914 -0.034 0.000 3.155 58 V HA 0.722 4.841 4.120 -0.000 0.000 0.313 58 V C -0.585 175.487 176.094 -0.035 0.000 1.162 58 V CA -1.260 61.021 62.300 -0.032 0.000 1.048 58 V CB 2.375 34.177 31.823 -0.035 0.000 1.092 58 V HN 0.653 nan 8.190 nan 0.000 0.447 59 K N 1.227 121.607 120.400 -0.033 0.000 2.206 59 K HA 0.858 5.178 4.320 -0.000 0.000 0.264 59 K C -0.565 176.003 176.600 -0.052 0.000 0.967 59 K CA -0.215 56.052 56.287 -0.034 0.000 0.844 59 K CB 1.883 34.372 32.500 -0.018 0.000 1.099 59 K HN 1.167 nan 8.250 nan 0.000 0.441 60 A N 2.033 124.815 122.820 -0.063 0.000 2.515 60 A HA 0.628 4.948 4.320 -0.000 0.000 0.296 60 A C -1.473 176.042 177.584 -0.115 0.000 1.094 60 A CA -0.713 51.267 52.037 -0.096 0.000 0.718 60 A CB 1.847 20.795 19.000 -0.087 0.000 1.307 60 A HN 0.454 nan 8.150 nan 0.000 0.408 61 V N 1.384 121.183 119.914 -0.193 0.000 2.630 61 V HA 0.601 4.721 4.120 -0.000 0.000 0.305 61 V C -0.221 175.767 176.094 -0.176 0.000 1.046 61 V CA -0.459 61.703 62.300 -0.230 0.000 0.934 61 V CB 1.884 33.370 31.823 -0.563 0.000 1.003 61 V HN 0.826 nan 8.190 nan 0.000 0.451 62 V N 6.076 125.927 119.914 -0.104 0.000 2.732 62 V HA 0.311 4.431 4.120 -0.000 0.000 0.297 62 V C 0.777 176.814 176.094 -0.095 0.000 1.060 62 V CA 0.579 62.834 62.300 -0.074 0.000 1.038 62 V CB 1.194 33.007 31.823 -0.016 0.000 1.003 62 V HN 0.999 nan 8.190 nan 0.000 0.481 63 V N 0.563 120.406 119.914 -0.118 0.000 3.440 63 V HA 0.535 4.655 4.120 -0.000 0.000 0.301 63 V C 0.164 176.088 176.094 -0.283 0.000 1.555 63 V CA -0.244 61.960 62.300 -0.160 0.000 1.095 63 V CB -0.235 31.480 31.823 -0.181 0.000 0.936 63 V HN 0.880 nan 8.190 nan 0.000 0.452 64 R N 1.037 121.391 120.500 -0.243 0.000 2.678 64 R HA 0.542 4.882 4.340 -0.000 0.000 0.267 64 R C -0.966 175.320 176.300 -0.024 0.000 1.173 64 R CA 0.432 56.300 56.100 -0.386 0.000 1.061 64 R CB 1.768 31.687 30.300 -0.635 0.000 1.262 64 R HN 0.503 nan 8.270 nan 0.000 0.427 65 T N -1.733 112.940 114.554 0.200 0.000 2.924 65 T HA 0.340 4.690 4.350 -0.000 0.000 0.291 65 T C 0.640 175.473 174.700 0.223 0.000 1.045 65 T CA -1.001 61.199 62.100 0.168 0.000 1.015 65 T CB 2.700 71.644 68.868 0.125 0.000 1.103 65 T HN 0.564 nan 8.240 nan 0.000 0.496 66 K N 0.209 120.694 120.400 0.142 0.000 2.365 66 K HA 0.169 4.489 4.320 -0.000 0.000 0.197 66 K C 0.751 177.397 176.600 0.075 0.000 1.042 66 K CA 0.454 56.810 56.287 0.114 0.000 0.987 66 K CB 0.042 32.593 32.500 0.085 0.000 0.779 66 K HN 0.409 nan 8.250 nan 0.000 0.484 67 K N 3.084 123.527 120.400 0.071 0.000 2.231 67 K HA 0.001 4.321 4.320 -0.000 0.000 0.275 67 K C -0.886 175.736 176.600 0.036 0.000 1.105 67 K CA -0.499 55.811 56.287 0.037 0.000 0.931 67 K CB -0.014 32.499 32.500 0.022 0.000 1.296 67 K HN 0.196 nan 8.250 nan 0.000 0.446 68 E N 3.183 123.391 120.200 0.014 0.000 2.680 68 E HA -0.184 4.166 4.350 -0.000 0.000 0.278 68 E C -0.588 176.016 176.600 0.007 0.000 1.018 68 E CA 0.613 57.010 56.400 -0.005 0.000 0.991 68 E CB 0.163 29.842 29.700 -0.035 0.000 1.006 68 E HN 0.357 nan 8.360 nan 0.000 0.464 69 I N 1.610 122.186 120.570 0.009 0.000 2.377 69 I HA 0.249 4.419 4.170 -0.000 0.000 0.293 69 I C 0.535 176.654 176.117 0.003 0.000 0.987 69 I CA -0.471 60.842 61.300 0.022 0.000 1.185 69 I CB 1.328 39.363 38.000 0.058 0.000 1.341 69 I HN 0.299 nan 8.210 nan 0.000 0.455 70 K N 6.115 126.516 120.400 0.002 0.000 2.267 70 K HA 0.408 4.728 4.320 -0.000 0.000 0.282 70 K C -0.198 176.404 176.600 0.003 0.000 1.078 70 K CA -0.784 55.501 56.287 -0.003 0.000 0.903 70 K CB 0.731 33.226 32.500 -0.008 0.000 1.111 70 K HN 0.371 nan 8.250 nan 0.000 0.475 71 R N 2.589 123.091 120.500 0.002 0.000 2.637 71 R HA 0.098 4.438 4.340 -0.000 0.000 0.269 71 R C -1.496 174.806 176.300 0.003 0.000 1.089 71 R CA -1.835 54.269 56.100 0.007 0.000 1.177 71 R CB -0.028 30.276 30.300 0.006 0.000 1.091 71 R HN 0.472 nan 8.270 nan 0.000 0.540 72 P HA -0.056 nan 4.420 nan 0.000 0.236 72 P C -0.293 177.007 177.300 0.001 0.000 1.177 72 P CA 0.774 63.876 63.100 0.002 0.000 0.773 72 P CB 0.098 31.800 31.700 0.004 0.000 0.878 73 D N -0.980 119.420 120.400 0.001 0.000 2.690 73 D HA 0.275 4.914 4.640 -0.000 0.000 0.236 73 D C 1.219 177.517 176.300 -0.003 0.000 1.218 73 D CA -0.437 53.563 54.000 -0.001 0.000 0.829 73 D CB -1.150 39.651 40.800 0.000 0.000 1.009 73 D HN 0.062 nan 8.370 nan 0.000 0.482 74 G N 0.298 109.095 108.800 -0.004 0.000 2.337 74 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.290 74 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.290 74 G C 0.482 175.377 174.900 -0.009 0.000 1.003 74 G CA 0.903 45.999 45.100 -0.007 0.000 0.825 74 G HN 0.805 nan 8.290 nan 0.000 0.509 75 S N -1.290 114.404 115.700 -0.010 0.000 2.767 75 S HA 0.950 5.420 4.470 -0.000 0.000 0.300 75 S C -0.028 174.560 174.600 -0.019 0.000 1.123 75 S CA 0.186 58.377 58.200 -0.015 0.000 0.992 75 S CB 2.633 65.825 63.200 -0.013 0.000 1.138 75 S HN 1.905 nan 8.310 nan 0.000 0.550 76 A N -0.107 122.695 122.820 -0.030 0.000 2.549 76 A HA 0.804 5.124 4.320 -0.000 0.000 0.297 76 A C -1.378 176.164 177.584 -0.071 0.000 1.061 76 A CA -0.602 51.410 52.037 -0.041 0.000 0.690 76 A CB 1.230 20.205 19.000 -0.041 0.000 1.287 76 A HN 0.993 nan 8.150 nan 0.000 0.402 77 I N 0.583 121.099 120.570 -0.091 0.000 2.730 77 I HA 0.885 5.055 4.170 -0.000 0.000 0.298 77 I C -0.466 175.493 176.117 -0.263 0.000 1.089 77 I CA -0.474 60.713 61.300 -0.189 0.000 1.041 77 I CB 1.923 39.833 38.000 -0.150 0.000 1.235 77 I HN 0.869 nan 8.210 nan 0.000 0.423 78 R N 5.053 125.251 120.500 -0.504 0.000 2.604 78 R HA 0.539 4.879 4.340 -0.000 0.000 0.261 78 R C -2.093 173.803 176.300 -0.672 0.000 1.080 78 R CA -0.446 55.398 56.100 -0.428 0.000 0.917 78 R CB 0.972 31.169 30.300 -0.171 0.000 1.252 78 R HN 0.476 nan 8.270 nan 0.000 0.456 79 F N 0.802 120.760 119.950 0.013 0.000 2.631 79 F HA 0.413 4.940 4.527 -0.000 0.000 0.350 79 F C 0.906 176.715 175.800 0.015 0.000 1.080 79 F CA -0.710 57.299 58.000 0.015 0.000 1.026 79 F CB 1.242 40.253 39.000 0.019 0.000 1.347 79 F HN 0.568 nan 8.300 nan 0.000 0.501 80 D N -1.019 119.519 120.400 0.229 0.000 2.271 80 D HA 0.000 4.640 4.640 -0.000 0.000 0.206 80 D C -0.040 176.330 176.300 0.116 0.000 0.967 80 D CA 0.848 54.924 54.000 0.126 0.000 0.867 80 D CB 0.106 40.960 40.800 0.091 0.000 0.960 80 D HN 0.503 nan 8.370 nan 0.000 0.509 81 D N -0.729 119.752 120.400 0.136 0.000 2.621 81 D HA 0.248 4.888 4.640 -0.000 0.000 0.255 81 D C -0.807 175.540 176.300 0.079 0.000 1.122 81 D CA -0.684 53.368 54.000 0.086 0.000 1.096 81 D CB 0.722 41.555 40.800 0.054 0.000 1.282 81 D HN -0.261 nan 8.370 nan 0.000 0.619 82 N N -1.153 117.577 118.700 0.050 0.000 2.448 82 N HA 0.617 5.356 4.740 -0.000 0.000 0.279 82 N C -1.043 174.468 175.510 0.002 0.000 1.025 82 N CA -0.527 52.543 53.050 0.034 0.000 0.898 82 N CB 2.050 40.571 38.487 0.056 0.000 1.303 82 N HN 0.636 nan 8.380 nan 0.000 0.495 83 A N 1.227 124.019 122.820 -0.047 0.000 2.414 83 A HA 1.009 5.329 4.320 -0.000 0.000 0.278 83 A C -1.124 176.416 177.584 -0.073 0.000 1.228 83 A CA -0.584 51.418 52.037 -0.058 0.000 0.857 83 A CB 1.308 20.255 19.000 -0.089 0.000 1.389 83 A HN 0.707 nan 8.150 nan 0.000 0.452 84 A N -1.443 121.329 122.820 -0.080 0.000 2.597 84 A HA 0.618 4.938 4.320 -0.000 0.000 0.292 84 A C -1.663 175.852 177.584 -0.115 0.000 1.057 84 A CA -0.289 51.686 52.037 -0.103 0.000 0.674 84 A CB 0.658 19.608 19.000 -0.084 0.000 1.278 84 A HN 1.511 nan 8.150 nan 0.000 0.416 85 V N 1.326 121.147 119.914 -0.154 0.000 2.555 85 V HA 0.503 4.623 4.120 -0.000 0.000 0.302 85 V C -0.515 175.488 176.094 -0.152 0.000 1.038 85 V CA -0.408 61.796 62.300 -0.159 0.000 0.887 85 V CB 1.523 33.226 31.823 -0.201 0.000 0.991 85 V HN 0.702 nan 8.190 nan 0.000 0.434 86 I N 5.841 126.340 120.570 -0.117 0.000 2.532 86 I HA 0.422 4.591 4.170 -0.000 0.000 0.292 86 I C 0.122 176.180 176.117 -0.099 0.000 1.014 86 I CA 0.218 61.460 61.300 -0.097 0.000 1.340 86 I CB 0.886 38.845 38.000 -0.068 0.000 1.422 86 I HN 0.462 nan 8.210 nan 0.000 0.528 87 I N 1.825 122.345 120.570 -0.083 0.000 3.239 87 I HA 0.628 4.797 4.170 -0.000 0.000 0.314 87 I C -0.943 175.155 176.117 -0.031 0.000 1.126 87 I CA -0.901 60.362 61.300 -0.061 0.000 0.973 87 I CB 1.587 39.547 38.000 -0.066 0.000 1.252 87 I HN 0.594 nan 8.210 nan 0.000 0.463 88 N N 0.789 119.481 118.700 -0.013 0.000 2.563 88 N HA 0.227 4.967 4.740 -0.000 0.000 0.288 88 N C -0.200 175.315 175.510 0.009 0.000 1.246 88 N CA -0.662 52.385 53.050 -0.004 0.000 0.946 88 N CB 0.015 38.501 38.487 -0.003 0.000 1.213 88 N HN 0.509 nan 8.380 nan 0.000 0.578 89 N N -0.825 117.880 118.700 0.008 0.000 2.680 89 N HA -0.070 4.670 4.740 -0.000 0.000 0.197 89 N C -0.167 175.356 175.510 0.022 0.000 1.288 89 N CA 0.650 53.709 53.050 0.014 0.000 0.924 89 N CB -0.161 38.331 38.487 0.008 0.000 1.025 89 N HN 0.539 nan 8.380 nan 0.000 0.447 90 Q N -0.353 119.464 119.800 0.028 0.000 2.112 90 Q HA 0.254 4.594 4.340 -0.000 0.000 0.222 90 Q C -0.317 175.719 176.000 0.061 0.000 0.798 90 Q CA -0.306 55.517 55.803 0.033 0.000 1.060 90 Q CB 0.944 29.695 28.738 0.022 0.000 1.184 90 Q HN 0.050 nan 8.270 nan 0.000 0.475 91 L N 0.925 122.197 121.223 0.082 0.000 4.001 91 L HA -0.249 4.091 4.340 -0.000 0.000 0.413 91 L C -0.761 176.197 176.870 0.146 0.000 1.185 91 L CA 1.504 56.441 54.840 0.161 0.000 0.963 91 L CB -2.484 39.740 42.059 0.275 0.000 1.976 91 L HN 0.440 nan 8.230 nan 0.000 0.939 92 E N 1.814 122.053 120.200 0.064 0.000 2.166 92 E HA 0.417 4.766 4.350 -0.000 0.000 0.275 92 E C -1.968 174.628 176.600 -0.007 0.000 0.941 92 E CA -2.107 54.316 56.400 0.039 0.000 0.784 92 E CB 1.216 30.932 29.700 0.026 0.000 1.115 92 E HN 0.078 nan 8.360 nan 0.000 0.399 93 P HA -0.102 nan 4.420 nan 0.000 0.262 93 P C -0.057 177.211 177.300 -0.053 0.000 1.182 93 P CA 0.253 63.313 63.100 -0.068 0.000 0.761 93 P CB 0.757 32.408 31.700 -0.081 0.000 0.795 94 R N 1.867 122.332 120.500 -0.059 0.000 2.310 94 R HA 0.138 4.477 4.340 -0.000 0.000 0.202 94 R C 1.371 177.640 176.300 -0.051 0.000 0.933 94 R CA 0.280 56.352 56.100 -0.046 0.000 1.054 94 R CB 0.156 30.431 30.300 -0.040 0.000 0.985 94 R HN 0.566 nan 8.270 nan 0.000 0.489 95 G N -0.267 108.491 108.800 -0.071 0.000 2.795 95 G HA2 0.219 4.178 3.960 -0.000 0.000 0.267 95 G HA3 0.219 4.178 3.960 -0.000 0.000 0.267 95 G C 0.383 175.235 174.900 -0.080 0.000 1.362 95 G CA -0.080 44.971 45.100 -0.081 0.000 1.048 95 G HN 0.123 nan 8.290 nan 0.000 0.547 96 T N -3.041 111.456 114.554 -0.094 0.000 3.262 96 T HA 0.461 4.810 4.350 -0.000 0.000 0.300 96 T C 0.386 175.020 174.700 -0.111 0.000 0.959 96 T CA -0.342 61.711 62.100 -0.078 0.000 0.936 96 T CB 0.327 69.168 68.868 -0.046 0.000 1.169 96 T HN 0.362 nan 8.240 nan 0.000 0.532 97 R N 0.920 121.303 120.500 -0.195 0.000 2.734 97 R HA 0.742 5.082 4.340 -0.000 0.000 0.271 97 R C -1.657 174.355 176.300 -0.481 0.000 1.021 97 R CA -0.623 55.293 56.100 -0.307 0.000 0.893 97 R CB 2.162 32.249 30.300 -0.355 0.000 1.244 97 R HN 0.349 nan 8.270 nan 0.000 0.464 98 V N -1.319 118.269 119.914 -0.545 0.000 2.851 98 V HA 0.706 4.826 4.120 -0.000 0.000 0.307 98 V C -1.249 174.575 176.094 -0.450 0.000 1.129 98 V CA -0.944 61.051 62.300 -0.509 0.000 0.932 98 V CB 1.817 33.493 31.823 -0.245 0.000 1.024 98 V HN 0.515 nan 8.190 nan 0.000 0.426 99 F N 2.105 122.033 119.950 -0.036 0.000 2.509 99 F HA 1.006 5.533 4.527 -0.000 0.000 0.334 99 F C 1.152 176.929 175.800 -0.038 0.000 1.060 99 F CA -0.076 57.907 58.000 -0.029 0.000 0.997 99 F CB 1.205 40.191 39.000 -0.022 0.000 1.271 99 F HN 1.310 nan 8.300 nan 0.000 0.488 100 G N 1.418 110.337 108.800 0.199 0.000 2.967 100 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.684 100 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.684 100 G C -2.763 172.160 174.900 0.038 0.000 1.596 100 G CA -1.223 43.932 45.100 0.091 0.000 1.102 100 G HN 0.523 nan 8.290 nan 0.000 0.596 101 P HA 0.426 nan 4.420 nan 0.000 0.272 101 P C 0.268 177.524 177.300 -0.074 0.000 1.248 101 P CA 0.768 63.899 63.100 0.052 0.000 0.799 101 P CB 0.893 32.700 31.700 0.179 0.000 0.997 102 V N -4.897 114.996 119.914 -0.035 0.000 3.048 102 V HA 0.750 4.870 4.120 -0.000 0.000 0.303 102 V C -0.718 175.402 176.094 0.043 0.000 1.214 102 V CA -1.332 60.893 62.300 -0.124 0.000 0.984 102 V CB 1.332 33.103 31.823 -0.086 0.000 1.054 102 V HN 0.719 nan 8.190 nan 0.000 0.430 103 A N 4.226 127.082 122.820 0.060 0.000 2.454 103 A HA 0.496 4.815 4.320 -0.000 0.000 0.260 103 A C 1.265 178.917 177.584 0.114 0.000 1.106 103 A CA 0.159 52.316 52.037 0.199 0.000 0.780 103 A CB 0.118 19.265 19.000 0.245 0.000 1.044 103 A HN 1.394 nan 8.150 nan 0.000 0.498 104 R N 1.381 121.946 120.500 0.108 0.000 2.355 104 R HA -0.132 4.208 4.340 -0.000 0.000 0.219 104 R C 0.024 176.369 176.300 0.075 0.000 1.107 104 R CA 1.593 57.740 56.100 0.079 0.000 1.021 104 R CB -0.161 30.178 30.300 0.064 0.000 0.852 104 R HN 0.621 nan 8.270 nan 0.000 0.475 105 E N 1.250 121.500 120.200 0.084 0.000 2.396 105 E HA -0.103 4.247 4.350 -0.000 0.000 0.200 105 E C 1.621 178.278 176.600 0.094 0.000 1.023 105 E CA 0.804 57.251 56.400 0.078 0.000 0.857 105 E CB -0.174 29.576 29.700 0.083 0.000 0.775 105 E HN 0.470 nan 8.360 nan 0.000 0.525 106 L N -0.265 121.027 121.223 0.115 0.000 2.023 106 L HA -0.095 4.245 4.340 -0.000 0.000 0.205 106 L C 2.574 179.522 176.870 0.130 0.000 1.073 106 L CA 1.217 56.167 54.840 0.184 0.000 0.745 106 L CB -0.503 41.660 42.059 0.173 0.000 0.900 106 L HN 0.086 nan 8.230 nan 0.000 0.435 107 R N 0.998 121.549 120.500 0.085 0.000 2.162 107 R HA -0.251 4.089 4.340 -0.000 0.000 0.245 107 R C 1.929 178.236 176.300 0.011 0.000 1.129 107 R CA 2.353 58.482 56.100 0.048 0.000 0.940 107 R CB -0.436 29.887 30.300 0.037 0.000 0.875 107 R HN 0.452 nan 8.270 nan 0.000 0.437 108 E N 0.386 120.592 120.200 0.009 0.000 2.485 108 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 108 E C 0.353 176.923 176.600 -0.050 0.000 1.098 108 E CA 0.651 57.041 56.400 -0.016 0.000 0.878 108 E CB 0.301 29.999 29.700 -0.004 0.000 0.939 108 E HN 0.313 nan 8.360 nan 0.000 0.503 109 K N -0.302 120.052 120.400 -0.078 0.000 2.360 109 K HA 0.175 4.495 4.320 -0.000 0.000 0.196 109 K C 1.034 177.381 176.600 -0.420 0.000 1.049 109 K CA 0.569 56.741 56.287 -0.192 0.000 1.049 109 K CB 1.039 33.473 32.500 -0.110 0.000 0.881 109 K HN 0.307 nan 8.250 nan 0.000 0.542 110 G N 1.575 110.191 108.800 -0.308 0.000 2.144 110 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.218 110 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.218 110 G C -0.268 174.442 174.900 -0.316 0.000 0.988 110 G CA -0.509 44.401 45.100 -0.317 0.000 0.659 110 G HN 0.146 nan 8.290 nan 0.000 0.522 111 F N 1.612 121.557 119.950 -0.008 0.000 2.508 111 F HA 0.540 5.066 4.527 -0.000 0.000 0.329 111 F C 1.782 177.573 175.800 -0.014 0.000 1.198 111 F CA -1.115 56.877 58.000 -0.013 0.000 1.268 111 F CB 0.372 39.363 39.000 -0.016 0.000 1.584 111 F HN -0.033 nan 8.300 nan 0.000 0.570 112 M N -0.002 119.678 119.600 0.133 0.000 2.062 112 M HA -0.141 4.339 4.480 -0.000 0.000 0.259 112 M C 2.458 178.799 176.300 0.069 0.000 1.076 112 M CA 1.300 56.646 55.300 0.077 0.000 1.122 112 M CB -0.880 31.744 32.600 0.039 0.000 1.312 112 M HN 0.204 nan 8.290 nan 0.000 0.412 113 K N 0.794 121.234 120.400 0.066 0.000 2.148 113 K HA -0.217 4.103 4.320 -0.000 0.000 0.213 113 K C 1.514 178.121 176.600 0.013 0.000 1.050 113 K CA 1.839 58.147 56.287 0.035 0.000 0.932 113 K CB -0.575 31.946 32.500 0.036 0.000 0.717 113 K HN 0.233 nan 8.250 nan 0.000 0.462 114 I N -0.556 120.026 120.570 0.020 0.000 2.110 114 I HA -0.227 3.942 4.170 -0.000 0.000 0.236 114 I C 2.173 178.282 176.117 -0.014 0.000 1.068 114 I CA 1.037 62.320 61.300 -0.028 0.000 1.333 114 I CB -0.877 37.084 38.000 -0.065 0.000 1.054 114 I HN -0.095 nan 8.210 nan 0.000 0.402 115 V N 1.148 121.074 119.914 0.020 0.000 2.250 115 V HA -0.351 3.768 4.120 -0.000 0.000 0.253 115 V C 2.528 178.629 176.094 0.012 0.000 1.065 115 V CA 2.453 64.766 62.300 0.022 0.000 1.039 115 V CB -1.631 30.217 31.823 0.042 0.000 0.647 115 V HN 0.655 nan 8.190 nan 0.000 0.446 116 S N -0.665 115.043 115.700 0.014 0.000 2.528 116 S HA -0.073 4.396 4.470 -0.000 0.000 0.244 116 S C 1.663 176.261 174.600 -0.004 0.000 0.982 116 S CA 1.528 59.732 58.200 0.008 0.000 0.953 116 S CB -0.375 62.831 63.200 0.010 0.000 0.754 116 S HN 0.526 nan 8.310 nan 0.000 0.529 117 L N 0.163 121.377 121.223 -0.016 0.000 2.537 117 L HA 0.462 4.802 4.340 -0.000 0.000 0.224 117 L C 1.423 178.271 176.870 -0.038 0.000 1.065 117 L CA 0.298 55.117 54.840 -0.035 0.000 0.860 117 L CB -0.187 41.835 42.059 -0.062 0.000 1.086 117 L HN 0.343 nan 8.230 nan 0.000 0.482 118 A N 0.844 123.646 122.820 -0.030 0.000 2.448 118 A HA 0.202 4.521 4.320 -0.000 0.000 0.239 118 A C -1.550 176.039 177.584 0.008 0.000 1.080 118 A CA -0.513 51.512 52.037 -0.020 0.000 0.779 118 A CB -0.468 18.523 19.000 -0.015 0.000 1.026 118 A HN 0.113 nan 8.150 nan 0.000 0.499 119 P HA 0.100 nan 4.420 nan 0.000 0.255 119 P C -0.196 177.129 177.300 0.043 0.000 1.248 119 P CA 0.653 63.779 63.100 0.043 0.000 0.807 119 P CB 0.327 32.067 31.700 0.067 0.000 1.150 120 E N -0.487 119.738 120.200 0.042 0.000 3.538 120 E HA 0.160 4.510 4.350 -0.000 0.000 0.363 120 E C -1.959 174.677 176.600 0.059 0.000 1.052 120 E CA -0.373 56.056 56.400 0.049 0.000 0.848 120 E CB 1.107 30.841 29.700 0.057 0.000 1.255 120 E HN -0.321 nan 8.360 nan 0.000 0.483 121 V N 6.082 126.030 119.914 0.057 0.000 2.304 121 V HA 0.371 4.491 4.120 -0.000 0.000 0.269 121 V C 0.551 176.696 176.094 0.085 0.000 1.036 121 V CA -0.379 61.962 62.300 0.069 0.000 0.840 121 V CB 0.402 32.257 31.823 0.054 0.000 1.036 121 V HN 0.536 nan 8.190 nan 0.000 0.466 122 L N 0.000 121.299 121.223 0.127 0.000 2.949 122 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 122 L CA 0.000 54.908 54.840 0.114 0.000 0.813 122 L CB 0.000 42.135 42.059 0.126 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502