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 3jvj_1_A DATA FIRST_RESID 40 DATA SEQUENCE MGSTNPPPPE TSNPNKPKRQ TNQLQYLLRV VLKTLWKHQF AWPFQQPVDA DATA SEQUENCE VKLNLPDYYK IIKTPMDMGT IKKRLENNYY WNAQECIQDF NTMFTNCYIY DATA SEQUENCE NKPGDDIVLM AEALEKLFLQ KINELPT 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 40 M HA 0.000 nan 4.480 nan 0.000 0.227 40 M C 0.000 176.306 176.300 0.010 0.000 1.140 40 M CA 0.000 55.304 55.300 0.007 0.000 0.988 40 M CB 0.000 32.605 32.600 0.007 0.000 1.302 41 G N 0.378 109.184 108.800 0.009 0.000 2.562 41 G HA2 0.584 4.385 3.960 -0.265 0.000 0.275 41 G HA3 0.584 4.385 3.960 -0.265 0.000 0.275 41 G C 0.364 175.273 174.900 0.015 0.000 1.196 41 G CA 0.125 45.232 45.100 0.012 0.000 0.908 41 G HN 1.014 nan 8.290 nan 0.000 0.524 42 S N -0.302 115.411 115.700 0.021 0.000 2.552 42 S HA 0.390 4.700 4.470 -0.265 0.000 0.289 42 S C 0.800 175.415 174.600 0.024 0.000 1.304 42 S CA 0.255 58.473 58.200 0.030 0.000 1.063 42 S CB 0.512 63.736 63.200 0.040 0.000 0.848 42 S HN 0.971 nan 8.310 nan 0.000 0.499 43 T N 1.056 115.625 114.554 0.025 0.000 2.916 43 T HA 0.494 4.685 4.350 -0.265 0.000 0.292 43 T C -0.647 174.062 174.700 0.015 0.000 1.055 43 T CA -1.198 60.908 62.100 0.011 0.000 1.009 43 T CB 0.890 69.754 68.868 -0.007 0.000 1.118 43 T HN 0.424 nan 8.240 nan 0.000 0.497 44 N N 2.401 121.094 118.700 -0.011 0.000 2.515 44 N HA 0.460 5.041 4.740 -0.265 0.000 0.279 44 N C -2.163 173.243 175.510 -0.173 0.000 1.164 44 N CA -1.148 51.860 53.050 -0.071 0.000 0.982 44 N CB 0.625 39.086 38.487 -0.044 0.000 1.170 44 N HN 0.604 nan 8.380 nan 0.000 0.474 45 P HA 0.268 nan 4.420 nan 0.000 0.274 45 P C -2.531 174.639 177.300 -0.217 0.000 1.256 45 P CA -0.835 62.086 63.100 -0.299 0.000 0.795 45 P CB -0.623 30.802 31.700 -0.458 0.000 1.038 46 P HA 0.204 nan 4.420 nan 0.000 0.271 46 P C -2.180 175.050 177.300 -0.116 0.000 1.216 46 P CA -1.033 62.003 63.100 -0.107 0.000 0.776 46 P CB -0.909 30.745 31.700 -0.076 0.000 0.881 47 P HA 0.257 nan 4.420 nan 0.000 0.272 47 P C -2.425 174.831 177.300 -0.074 0.000 1.240 47 P CA -1.281 61.770 63.100 -0.081 0.000 0.791 47 P CB -1.052 30.611 31.700 -0.063 0.000 0.978 48 P HA 0.022 nan 4.420 nan 0.000 0.266 48 P C 0.069 177.303 177.300 -0.109 0.000 1.193 48 P CA 0.174 63.228 63.100 -0.078 0.000 0.770 48 P CB 0.153 31.804 31.700 -0.081 0.000 0.836 49 E N 0.156 120.292 120.200 -0.107 0.000 2.398 49 E HA 0.109 4.300 4.350 -0.265 0.000 0.263 49 E C 0.009 176.440 176.600 -0.282 0.000 1.046 49 E CA -0.284 56.043 56.400 -0.122 0.000 0.908 49 E CB 0.211 29.892 29.700 -0.032 0.000 0.963 49 E HN 0.502 nan 8.360 nan 0.000 0.431 50 T N -0.640 113.768 114.554 -0.244 0.000 3.040 50 T HA 0.223 4.414 4.350 -0.265 0.000 0.266 50 T C 0.165 174.751 174.700 -0.189 0.000 1.005 50 T CA -0.476 61.412 62.100 -0.352 0.000 0.906 50 T CB 0.385 69.124 68.868 -0.215 0.000 1.082 50 T HN 0.223 nan 8.240 nan 0.000 0.531 51 S N 1.819 117.506 115.700 -0.022 0.000 2.540 51 S HA 0.684 4.995 4.470 -0.265 0.000 0.275 51 S C -1.638 173.060 174.600 0.162 0.000 1.123 51 S CA -0.767 57.501 58.200 0.114 0.000 0.907 51 S CB 1.684 64.909 63.200 0.043 0.000 1.081 51 S HN 0.351 nan 8.310 nan 0.000 0.476 52 N N 2.687 121.491 118.700 0.173 0.000 2.664 52 N HA 0.334 4.915 4.740 -0.265 0.000 0.268 52 N C -2.622 172.905 175.510 0.028 0.000 1.222 52 N CA -1.398 51.708 53.050 0.094 0.000 0.805 52 N CB 1.599 40.153 38.487 0.112 0.000 1.399 52 N HN 0.157 nan 8.380 nan 0.000 0.547 53 P HA 0.042 nan 4.420 nan 0.000 0.223 53 P C 0.454 177.753 177.300 -0.002 0.000 1.144 53 P CA 0.869 63.976 63.100 0.011 0.000 0.783 53 P CB 0.419 32.126 31.700 0.013 0.000 0.771 54 N N -0.910 117.784 118.700 -0.010 0.000 2.280 54 N HA 0.012 4.593 4.740 -0.265 0.000 0.192 54 N C 0.435 175.919 175.510 -0.045 0.000 1.109 54 N CA 0.248 53.285 53.050 -0.022 0.000 0.855 54 N CB 0.081 38.557 38.487 -0.017 0.000 0.974 54 N HN 0.232 nan 8.380 nan 0.000 0.482 55 K N 1.944 122.304 120.400 -0.067 0.000 2.201 55 K HA 0.307 4.468 4.320 -0.265 0.000 0.278 55 K C -2.531 174.019 176.600 -0.084 0.000 1.027 55 K CA -1.609 54.608 56.287 -0.118 0.000 0.909 55 K CB 0.997 33.360 32.500 -0.229 0.000 1.062 55 K HN -0.175 nan 8.250 nan 0.000 0.465 56 P HA 0.027 nan 4.420 nan 0.000 0.268 56 P C -1.485 175.972 177.300 0.262 0.000 1.205 56 P CA -0.351 62.778 63.100 0.048 0.000 0.771 56 P CB 0.815 32.396 31.700 -0.198 0.000 0.858 57 K N 1.626 122.251 120.400 0.376 0.000 2.512 57 K HA 0.792 4.953 4.320 -0.265 0.000 0.263 57 K C -0.771 175.914 176.600 0.142 0.000 0.966 57 K CA -1.118 55.342 56.287 0.288 0.000 0.851 57 K CB 2.500 35.058 32.500 0.097 0.000 1.395 57 K HN 0.525 nan 8.250 nan 0.000 0.440 58 R N 0.053 120.515 120.500 -0.064 0.000 2.774 58 R HA 0.396 4.577 4.340 -0.265 0.000 0.272 58 R C -0.983 175.245 176.300 -0.121 0.000 1.000 58 R CA -0.925 55.026 56.100 -0.249 0.000 0.906 58 R CB 2.794 32.715 30.300 -0.632 0.000 1.227 58 R HN 0.748 nan 8.270 nan 0.000 0.468 59 Q N 1.089 120.827 119.800 -0.104 0.000 2.290 59 Q HA 0.357 4.538 4.340 -0.265 0.000 0.259 59 Q C -0.531 175.419 176.000 -0.082 0.000 0.941 59 Q CA -0.460 55.312 55.803 -0.051 0.000 0.912 59 Q CB 2.221 30.945 28.738 -0.023 0.000 1.244 59 Q HN 0.679 nan 8.270 nan 0.000 0.441 60 T N -1.537 112.984 114.554 -0.056 0.000 2.901 60 T HA 0.319 4.510 4.350 -0.265 0.000 0.293 60 T C 0.541 175.230 174.700 -0.019 0.000 1.084 60 T CA -0.860 61.200 62.100 -0.066 0.000 1.008 60 T CB 1.181 69.991 68.868 -0.097 0.000 1.170 60 T HN 0.335 nan 8.240 nan 0.000 0.509 61 N N 0.439 119.126 118.700 -0.022 0.000 2.166 61 N HA -0.095 4.486 4.740 -0.265 0.000 0.186 61 N C 1.840 177.370 175.510 0.033 0.000 1.019 61 N CA 1.335 54.387 53.050 0.003 0.000 0.856 61 N CB -0.277 38.198 38.487 -0.020 0.000 0.993 61 N HN 0.664 nan 8.380 nan 0.000 0.426 62 Q N 0.221 120.028 119.800 0.011 0.000 2.079 62 Q HA 0.017 4.198 4.340 -0.265 0.000 0.200 62 Q C 2.190 178.251 176.000 0.102 0.000 0.974 62 Q CA 0.736 56.562 55.803 0.039 0.000 0.840 62 Q CB -0.079 28.657 28.738 -0.004 0.000 0.898 62 Q HN 0.340 nan 8.270 nan 0.000 0.430 63 L N 0.581 121.845 121.223 0.069 0.000 2.046 63 L HA -0.238 3.943 4.340 -0.265 0.000 0.208 63 L C 2.461 179.401 176.870 0.117 0.000 1.077 63 L CA 1.266 56.164 54.840 0.097 0.000 0.747 63 L CB -0.340 41.777 42.059 0.097 0.000 0.896 63 L HN 0.256 nan 8.230 nan 0.000 0.432 64 Q N -1.162 118.697 119.800 0.098 0.000 2.112 64 Q HA -0.287 3.894 4.340 -0.265 0.000 0.206 64 Q C 2.116 178.184 176.000 0.113 0.000 0.987 64 Q CA 2.195 58.052 55.803 0.090 0.000 0.858 64 Q CB -0.360 28.421 28.738 0.071 0.000 0.905 64 Q HN 0.474 nan 8.270 nan 0.000 0.420 65 Y N 1.008 121.318 120.300 0.018 0.000 2.145 65 Y HA -0.202 4.189 4.550 -0.266 0.000 0.286 65 Y C 1.816 177.735 175.900 0.031 0.000 1.145 65 Y CA 1.301 59.409 58.100 0.014 0.000 1.148 65 Y CB -0.152 38.304 38.460 -0.006 0.000 0.981 65 Y HN 0.022 nan 8.280 nan 0.000 0.507 66 L N -0.725 120.576 121.223 0.130 0.000 2.127 66 L HA -0.224 3.957 4.340 -0.265 0.000 0.211 66 L C 2.240 179.158 176.870 0.081 0.000 1.089 66 L CA 0.928 55.822 54.840 0.091 0.000 0.757 66 L CB -0.525 41.635 42.059 0.169 0.000 0.899 66 L HN 0.343 nan 8.230 nan 0.000 0.434 67 L N -0.273 120.991 121.223 0.068 0.000 2.084 67 L HA -0.098 4.083 4.340 -0.265 0.000 0.202 67 L C 2.624 179.483 176.870 -0.019 0.000 1.074 67 L CA 1.593 56.464 54.840 0.051 0.000 0.757 67 L CB -0.627 41.461 42.059 0.048 0.000 0.918 67 L HN 0.076 nan 8.230 nan 0.000 0.444 68 R N -1.293 119.176 120.500 -0.052 0.000 2.115 68 R HA -0.039 4.142 4.340 -0.265 0.000 0.226 68 R C 1.674 177.900 176.300 -0.124 0.000 1.100 68 R CA 1.553 57.612 56.100 -0.069 0.000 0.980 68 R CB 0.125 30.400 30.300 -0.042 0.000 0.875 68 R HN 0.356 nan 8.270 nan 0.000 0.445 69 V N -0.845 118.907 119.914 -0.269 0.000 2.599 69 V HA -0.040 3.921 4.120 -0.265 0.000 0.237 69 V C 2.082 178.019 176.094 -0.262 0.000 1.081 69 V CA 0.653 62.731 62.300 -0.371 0.000 1.107 69 V CB 0.348 31.677 31.823 -0.823 0.000 0.808 69 V HN 0.044 nan 8.190 nan 0.000 0.486 70 V N -0.035 119.707 119.914 -0.288 0.000 2.256 70 V HA -0.145 3.816 4.120 -0.265 0.000 0.240 70 V C 2.337 178.481 176.094 0.084 0.000 1.036 70 V CA 1.873 64.111 62.300 -0.102 0.000 1.008 70 V CB -0.531 31.230 31.823 -0.103 0.000 0.648 70 V HN 0.450 nan 8.190 nan 0.000 0.453 71 L N 0.291 121.619 121.223 0.174 0.000 1.989 71 L HA -0.189 3.992 4.340 -0.265 0.000 0.211 71 L C 2.382 179.406 176.870 0.257 0.000 1.071 71 L CA 2.058 57.095 54.840 0.328 0.000 0.749 71 L CB -0.735 41.509 42.059 0.309 0.000 0.890 71 L HN 0.209 nan 8.230 nan 0.000 0.431 72 K N -1.689 118.782 120.400 0.119 0.000 2.211 72 K HA -0.083 4.078 4.320 -0.265 0.000 0.203 72 K C 1.769 178.464 176.600 0.158 0.000 1.050 72 K CA 1.541 57.882 56.287 0.091 0.000 0.945 72 K CB -0.088 32.408 32.500 -0.008 0.000 0.732 72 K HN 0.439 nan 8.250 nan 0.000 0.451 73 T N 1.405 116.037 114.554 0.129 0.000 2.852 73 T HA 0.005 4.196 4.350 -0.265 0.000 0.256 73 T C 1.813 176.639 174.700 0.210 0.000 1.038 73 T CA 0.583 62.765 62.100 0.137 0.000 1.141 73 T CB -0.085 68.827 68.868 0.073 0.000 0.869 73 T HN 0.063 nan 8.240 nan 0.000 0.439 74 L N 0.247 121.610 121.223 0.234 0.000 2.081 74 L HA -0.113 4.068 4.340 -0.265 0.000 0.212 74 L C 2.492 179.560 176.870 0.329 0.000 1.080 74 L CA 1.278 56.279 54.840 0.267 0.000 0.754 74 L CB -0.412 41.823 42.059 0.293 0.000 0.893 74 L HN 0.472 nan 8.230 nan 0.000 0.433 75 W N 1.404 122.802 121.300 0.162 0.000 2.392 75 W HA -0.183 4.321 4.660 -0.261 0.000 0.279 75 W C 1.900 178.516 176.519 0.162 0.000 1.225 75 W CA 1.320 58.758 57.345 0.155 0.000 1.233 75 W CB 0.052 29.584 29.460 0.119 0.000 1.122 75 W HN 0.151 nan 8.180 nan 0.000 0.561 76 K N -0.751 119.863 120.400 0.357 0.000 2.459 76 K HA -0.078 4.083 4.320 -0.265 0.000 0.193 76 K C 0.904 177.613 176.600 0.181 0.000 1.030 76 K CA 0.009 56.441 56.287 0.242 0.000 1.026 76 K CB -0.269 32.351 32.500 0.201 0.000 0.809 76 K HN -0.051 nan 8.250 nan 0.000 0.504 77 H N 2.198 121.327 119.070 0.099 0.000 2.790 77 H HA -0.042 4.359 4.556 -0.258 0.000 0.358 77 H C 0.997 176.361 175.328 0.060 0.000 1.103 77 H CA 0.642 56.722 56.048 0.053 0.000 1.426 77 H CB 1.092 30.894 29.762 0.067 0.000 1.424 77 H HN 0.232 nan 8.280 nan 0.000 0.599 78 Q N 2.907 122.555 119.800 -0.253 0.000 2.364 78 Q HA -0.112 4.069 4.340 -0.265 0.000 0.209 78 Q C 0.264 176.527 176.000 0.439 0.000 0.977 78 Q CA 1.343 57.134 55.803 -0.019 0.000 0.885 78 Q CB 0.022 28.597 28.738 -0.272 0.000 0.941 78 Q HN 0.396 nan 8.270 nan 0.000 0.464 79 F N 0.011 120.272 119.950 0.519 0.000 2.664 79 F HA 0.475 4.847 4.527 -0.258 0.000 0.303 79 F C 1.800 177.675 175.800 0.125 0.000 1.092 79 F CA -0.797 57.385 58.000 0.303 0.000 1.305 79 F CB -0.083 39.107 39.000 0.316 0.000 1.054 79 F HN 0.172 nan 8.300 nan 0.000 0.565 80 A N 0.807 123.835 122.820 0.347 0.000 2.067 80 A HA -0.088 4.073 4.320 -0.265 0.000 0.217 80 A C 2.048 179.626 177.584 -0.010 0.000 1.156 80 A CA 0.776 52.915 52.037 0.170 0.000 0.683 80 A CB -1.084 17.962 19.000 0.076 0.000 0.808 80 A HN 0.584 nan 8.150 nan 0.000 0.455 81 W N 0.439 121.725 121.300 -0.023 0.000 2.342 81 W HA -0.083 4.440 4.660 -0.229 0.000 0.297 81 W C -1.586 174.786 176.519 -0.246 0.000 1.213 81 W CA 1.461 58.711 57.345 -0.159 0.000 1.251 81 W CB -2.285 27.113 29.460 -0.104 0.000 1.136 81 W HN 0.279 nan 8.180 nan 0.000 0.526 82 P HA -0.084 nan 4.420 nan 0.000 0.226 82 P C 0.786 177.525 177.300 -0.934 0.000 1.153 82 P CA 1.359 63.818 63.100 -1.068 0.000 0.777 82 P CB -0.547 30.122 31.700 -1.718 0.000 0.794 83 F N -1.403 118.361 119.950 -0.310 0.000 2.653 83 F HA 0.256 4.584 4.527 -0.333 0.000 0.304 83 F C 1.865 177.521 175.800 -0.241 0.000 1.092 83 F CA 0.075 57.920 58.000 -0.258 0.000 1.279 83 F CB -0.501 38.350 39.000 -0.248 0.000 1.044 83 F HN -0.137 nan 8.300 nan 0.000 0.564 84 Q N 0.615 120.307 119.800 -0.179 0.000 2.425 84 Q HA 0.036 4.217 4.340 -0.265 0.000 0.204 84 Q C 0.389 176.369 176.000 -0.033 0.000 0.933 84 Q CA 0.355 55.984 55.803 -0.289 0.000 0.939 84 Q CB 0.327 28.703 28.738 -0.602 0.000 1.044 84 Q HN 0.353 nan 8.270 nan 0.000 0.513 85 Q N -0.982 118.795 119.800 -0.038 0.000 2.534 85 Q HA 0.447 4.628 4.340 -0.265 0.000 0.290 85 Q C -3.111 172.865 176.000 -0.040 0.000 0.991 85 Q CA -2.701 53.099 55.803 -0.004 0.000 0.783 85 Q CB 0.523 29.261 28.738 -0.001 0.000 1.470 85 Q HN -0.258 nan 8.270 nan 0.000 0.406 86 P HA 0.039 nan 4.420 nan 0.000 0.267 86 P C -0.256 177.009 177.300 -0.058 0.000 1.200 86 P CA -0.222 62.868 63.100 -0.015 0.000 0.772 86 P CB 0.417 32.122 31.700 0.008 0.000 0.855 87 V N 3.635 123.482 119.914 -0.111 0.000 2.475 87 V HA -0.080 3.881 4.120 -0.265 0.000 0.292 87 V C 0.868 176.864 176.094 -0.163 0.000 1.003 87 V CA 0.854 62.959 62.300 -0.324 0.000 1.120 87 V CB -0.439 30.858 31.823 -0.877 0.000 0.937 87 V HN 0.540 nan 8.190 nan 0.000 0.476 88 D N 4.890 125.194 120.400 -0.159 0.000 2.479 88 D HA 0.400 4.881 4.640 -0.265 0.000 0.218 88 D C 0.863 177.109 176.300 -0.090 0.000 1.131 88 D CA 0.148 54.110 54.000 -0.064 0.000 0.916 88 D CB 1.471 42.240 40.800 -0.051 0.000 1.022 88 D HN 0.564 nan 8.370 nan 0.000 0.515 89 A N 3.158 125.957 122.820 -0.035 0.000 1.969 89 A HA -0.087 4.074 4.320 -0.265 0.000 0.218 89 A C 2.184 179.768 177.584 -0.001 0.000 1.169 89 A CA 0.872 52.876 52.037 -0.056 0.000 0.635 89 A CB -0.180 18.857 19.000 0.062 0.000 0.810 89 A HN 0.463 nan 8.150 nan 0.000 0.445 90 V N 0.397 120.327 119.914 0.026 0.000 2.237 90 V HA -0.289 3.672 4.120 -0.265 0.000 0.245 90 V C 2.532 178.625 176.094 -0.002 0.000 1.046 90 V CA 2.404 64.715 62.300 0.017 0.000 1.007 90 V CB -0.708 31.126 31.823 0.018 0.000 0.638 90 V HN 0.690 nan 8.190 nan 0.000 0.445 91 K N -0.156 120.236 120.400 -0.013 0.000 2.063 91 K HA -0.159 4.002 4.320 -0.265 0.000 0.208 91 K C 2.025 178.611 176.600 -0.023 0.000 1.048 91 K CA 1.651 57.927 56.287 -0.019 0.000 0.928 91 K CB -0.219 32.267 32.500 -0.024 0.000 0.713 91 K HN 0.397 nan 8.250 nan 0.000 0.442 92 L N 0.597 121.796 121.223 -0.041 0.000 2.478 92 L HA -0.004 4.177 4.340 -0.265 0.000 0.223 92 L C -0.185 176.674 176.870 -0.017 0.000 1.140 92 L CA 0.486 55.301 54.840 -0.043 0.000 0.842 92 L CB -0.529 41.469 42.059 -0.101 0.000 0.953 92 L HN 0.366 nan 8.230 nan 0.000 0.452 93 N N 0.045 118.742 118.700 -0.006 0.000 2.758 93 N HA -0.194 4.387 4.740 -0.265 0.000 0.248 93 N C -0.634 174.895 175.510 0.031 0.000 1.076 93 N CA 0.115 53.173 53.050 0.014 0.000 0.696 93 N CB -1.347 37.149 38.487 0.016 0.000 0.979 93 N HN 0.224 nan 8.380 nan 0.000 0.550 94 L N -0.173 121.064 121.223 0.024 0.000 2.599 94 L HA 0.334 4.515 4.340 -0.265 0.000 0.241 94 L C -1.332 175.580 176.870 0.070 0.000 1.207 94 L CA -1.549 53.330 54.840 0.065 0.000 0.987 94 L CB 0.654 42.730 42.059 0.028 0.000 1.318 94 L HN -0.039 nan 8.230 nan 0.000 0.458 95 P HA -0.182 nan 4.420 nan 0.000 0.221 95 P C 0.673 178.036 177.300 0.105 0.000 1.145 95 P CA 1.138 64.290 63.100 0.087 0.000 0.795 95 P CB 0.157 31.898 31.700 0.068 0.000 0.775 96 D N -1.800 118.676 120.400 0.127 0.000 2.355 96 D HA -0.176 4.305 4.640 -0.265 0.000 0.218 96 D C 1.878 178.254 176.300 0.126 0.000 1.004 96 D CA 0.059 54.143 54.000 0.140 0.000 0.880 96 D CB -1.220 39.677 40.800 0.162 0.000 0.911 96 D HN 0.155 nan 8.370 nan 0.000 0.528 97 Y N 0.915 121.152 120.300 -0.105 0.000 2.070 97 Y HA -0.253 4.110 4.550 -0.312 0.000 0.280 97 Y C 1.321 177.002 175.900 -0.366 0.000 1.148 97 Y CA 1.753 59.566 58.100 -0.478 0.000 1.125 97 Y CB -0.414 37.542 38.460 -0.839 0.000 0.975 97 Y HN -0.111 nan 8.280 nan 0.000 0.492 98 Y N 0.418 120.714 120.300 -0.007 0.000 2.529 98 Y HA 0.031 4.431 4.550 -0.250 0.000 0.290 98 Y C 2.246 178.118 175.900 -0.046 0.000 1.177 98 Y CA 0.681 58.755 58.100 -0.043 0.000 1.305 98 Y CB -0.434 38.056 38.460 0.050 0.000 1.047 98 Y HN 0.144 nan 8.280 nan 0.000 0.522 99 K N 0.632 121.075 120.400 0.071 0.000 2.097 99 K HA -0.106 4.055 4.320 -0.265 0.000 0.205 99 K C 1.463 178.066 176.600 0.005 0.000 1.050 99 K CA 1.531 57.845 56.287 0.045 0.000 0.938 99 K CB -0.139 32.392 32.500 0.052 0.000 0.718 99 K HN 0.326 nan 8.250 nan 0.000 0.442 100 I N 0.653 121.196 120.570 -0.046 0.000 2.628 100 I HA 0.003 4.014 4.170 -0.265 0.000 0.255 100 I C 0.458 176.500 176.117 -0.124 0.000 1.119 100 I CA 0.028 61.291 61.300 -0.062 0.000 1.448 100 I CB 0.369 38.373 38.000 0.006 0.000 1.133 100 I HN 0.008 nan 8.210 nan 0.000 0.438 101 I N 2.247 122.650 120.570 -0.278 0.000 2.328 101 I HA 0.162 4.173 4.170 -0.265 0.000 0.287 101 I C 0.611 176.706 176.117 -0.038 0.000 1.012 101 I CA -0.021 61.130 61.300 -0.249 0.000 1.195 101 I CB 1.339 38.965 38.000 -0.622 0.000 1.350 101 I HN 0.118 nan 8.210 nan 0.000 0.464 102 K N 2.715 123.118 120.400 0.006 0.000 2.354 102 K HA 0.106 4.267 4.320 -0.265 0.000 0.194 102 K C 0.713 177.345 176.600 0.054 0.000 1.045 102 K CA 0.360 56.675 56.287 0.046 0.000 1.026 102 K CB 0.523 33.038 32.500 0.026 0.000 0.866 102 K HN 0.427 nan 8.250 nan 0.000 0.530 103 T N 3.835 118.419 114.554 0.049 0.000 3.250 103 T HA 0.324 4.515 4.350 -0.265 0.000 0.391 103 T C -2.864 171.876 174.700 0.067 0.000 1.502 103 T CA -2.227 59.904 62.100 0.051 0.000 1.320 103 T CB 0.692 69.583 68.868 0.038 0.000 1.102 103 T HN -0.169 nan 8.240 nan 0.000 0.610 104 P HA 0.525 nan 4.420 nan 0.000 0.271 104 P C -0.653 176.687 177.300 0.067 0.000 1.218 104 P CA -0.644 62.553 63.100 0.161 0.000 0.780 104 P CB 0.593 32.473 31.700 0.301 0.000 0.901 105 M N 2.364 121.985 119.600 0.035 0.000 2.413 105 M HA 0.391 4.712 4.480 -0.265 0.000 0.287 105 M C -2.074 174.182 176.300 -0.073 0.000 1.186 105 M CA -0.493 54.781 55.300 -0.043 0.000 0.927 105 M CB 1.976 34.526 32.600 -0.083 0.000 1.715 105 M HN 0.480 nan 8.290 nan 0.000 0.478 106 D N 3.322 123.659 120.400 -0.105 0.000 2.583 106 D HA 0.315 4.796 4.640 -0.265 0.000 0.248 106 D C -0.017 176.196 176.300 -0.145 0.000 1.209 106 D CA -0.527 53.415 54.000 -0.097 0.000 0.848 106 D CB 1.082 41.861 40.800 -0.035 0.000 1.431 106 D HN 0.723 nan 8.370 nan 0.000 0.436 107 M N 0.419 119.955 119.600 -0.105 0.000 2.296 107 M HA 0.004 4.325 4.480 -0.265 0.000 0.265 107 M C 2.005 178.420 176.300 0.192 0.000 1.064 107 M CA 1.795 57.073 55.300 -0.037 0.000 1.109 107 M CB -0.311 32.351 32.600 0.105 0.000 1.396 107 M HN 0.703 nan 8.290 nan 0.000 0.430 108 G N -0.010 108.932 108.800 0.238 0.000 2.421 108 G HA2 -0.190 3.611 3.960 -0.265 0.000 0.216 108 G HA3 -0.190 3.611 3.960 -0.265 0.000 0.216 108 G C 1.452 176.392 174.900 0.067 0.000 1.171 108 G CA 1.438 46.698 45.100 0.268 0.000 0.775 108 G HN 0.342 nan 8.290 nan 0.000 0.543 109 T N 1.398 115.948 114.554 -0.008 0.000 2.708 109 T HA -0.063 4.128 4.350 -0.265 0.000 0.266 109 T C 2.408 177.045 174.700 -0.106 0.000 1.037 109 T CA 1.082 63.134 62.100 -0.080 0.000 1.146 109 T CB -0.193 68.614 68.868 -0.102 0.000 0.865 109 T HN 0.249 nan 8.240 nan 0.000 0.435 110 I N 0.909 121.414 120.570 -0.109 0.000 2.163 110 I HA -0.233 3.778 4.170 -0.265 0.000 0.243 110 I C 2.611 178.726 176.117 -0.002 0.000 1.085 110 I CA 1.428 62.676 61.300 -0.087 0.000 1.347 110 I CB -0.353 37.424 38.000 -0.373 0.000 1.044 110 I HN 0.203 nan 8.210 nan 0.000 0.408 111 K N 1.130 121.517 120.400 -0.021 0.000 2.020 111 K HA -0.235 3.926 4.320 -0.265 0.000 0.212 111 K C 2.473 179.037 176.600 -0.060 0.000 1.050 111 K CA 2.032 58.287 56.287 -0.054 0.000 0.929 111 K CB -0.002 32.389 32.500 -0.181 0.000 0.714 111 K HN 0.010 nan 8.250 nan 0.000 0.443 112 K N 0.414 120.770 120.400 -0.074 0.000 2.032 112 K HA -0.108 4.053 4.320 -0.265 0.000 0.209 112 K C 2.221 178.760 176.600 -0.101 0.000 1.048 112 K CA 1.818 58.054 56.287 -0.085 0.000 0.927 112 K CB -0.493 31.953 32.500 -0.091 0.000 0.712 112 K HN 0.386 nan 8.250 nan 0.000 0.441 113 R N 0.134 120.534 120.500 -0.167 0.000 2.103 113 R HA -0.040 4.141 4.340 -0.265 0.000 0.242 113 R C 2.535 178.809 176.300 -0.044 0.000 1.142 113 R CA 1.843 57.787 56.100 -0.261 0.000 0.960 113 R CB -0.621 29.334 30.300 -0.575 0.000 0.858 113 R HN 0.242 nan 8.270 nan 0.000 0.439 114 L N 0.487 121.779 121.223 0.115 0.000 2.027 114 L HA -0.172 4.009 4.340 -0.265 0.000 0.206 114 L C 2.244 179.170 176.870 0.092 0.000 1.074 114 L CA 1.446 56.408 54.840 0.203 0.000 0.745 114 L CB -0.365 41.823 42.059 0.216 0.000 0.898 114 L HN 0.224 nan 8.230 nan 0.000 0.433 115 E N 0.164 120.382 120.200 0.030 0.000 2.160 115 E HA -0.207 3.984 4.350 -0.265 0.000 0.195 115 E C 1.287 177.894 176.600 0.011 0.000 0.991 115 E CA 1.379 57.781 56.400 0.004 0.000 0.810 115 E CB -0.191 29.490 29.700 -0.032 0.000 0.742 115 E HN 0.617 nan 8.360 nan 0.000 0.466 116 N N 0.361 119.068 118.700 0.011 0.000 2.270 116 N HA 0.055 4.636 4.740 -0.265 0.000 0.198 116 N C -0.827 174.714 175.510 0.051 0.000 1.117 116 N CA -0.126 52.936 53.050 0.020 0.000 0.845 116 N CB 0.227 38.719 38.487 0.008 0.000 0.980 116 N HN 0.081 nan 8.380 nan 0.000 0.486 117 N N 0.123 118.864 118.700 0.068 0.000 2.696 117 N HA -0.270 4.311 4.740 -0.265 0.000 0.256 117 N C -0.123 175.442 175.510 0.093 0.000 1.031 117 N CA 0.084 53.186 53.050 0.087 0.000 0.730 117 N CB -1.238 37.284 38.487 0.058 0.000 0.894 117 N HN 0.438 nan 8.380 nan 0.000 0.544 118 Y N 0.027 120.262 120.300 -0.108 0.000 2.420 118 Y HA 0.103 4.494 4.550 -0.264 0.000 0.292 118 Y C 0.217 176.037 175.900 -0.133 0.000 1.119 118 Y CA 0.800 58.783 58.100 -0.195 0.000 1.229 118 Y CB 0.309 38.513 38.460 -0.426 0.000 1.026 118 Y HN 0.249 nan 8.280 nan 0.000 0.554 119 Y N -0.845 119.560 120.300 0.174 0.000 2.335 119 Y HA 0.025 4.415 4.550 -0.268 0.000 0.323 119 Y C 1.128 177.109 175.900 0.136 0.000 1.224 119 Y CA -0.887 57.295 58.100 0.136 0.000 1.241 119 Y CB 0.292 38.867 38.460 0.192 0.000 1.235 119 Y HN 0.190 nan 8.280 nan 0.000 0.492 120 W N 2.594 123.985 121.300 0.151 0.000 2.494 120 W HA -0.045 4.454 4.660 -0.267 0.000 0.286 120 W C -0.639 175.937 176.519 0.094 0.000 1.218 120 W CA 1.503 58.896 57.345 0.080 0.000 1.313 120 W CB 0.337 29.818 29.460 0.035 0.000 1.105 120 W HN 0.835 nan 8.180 nan 0.000 0.561 121 N N -2.042 116.784 118.700 0.210 0.000 2.972 121 N HA 0.332 4.913 4.740 -0.265 0.000 0.262 121 N C 0.212 175.751 175.510 0.048 0.000 1.478 121 N CA 0.139 53.233 53.050 0.072 0.000 0.841 121 N CB 0.531 39.092 38.487 0.124 0.000 1.512 121 N HN -0.192 nan 8.380 nan 0.000 0.548 122 A N -0.570 122.259 122.820 0.016 0.000 1.930 122 A HA -0.171 3.990 4.320 -0.265 0.000 0.217 122 A C 1.863 179.446 177.584 -0.001 0.000 1.175 122 A CA 1.968 54.001 52.037 -0.005 0.000 0.627 122 A CB -0.916 18.092 19.000 0.013 0.000 0.815 122 A HN 0.711 nan 8.150 nan 0.000 0.443 123 Q N 0.360 120.184 119.800 0.040 0.000 2.124 123 Q HA -0.161 4.020 4.340 -0.265 0.000 0.202 123 Q C 1.757 177.796 176.000 0.065 0.000 0.977 123 Q CA 2.145 57.986 55.803 0.064 0.000 0.850 123 Q CB -0.405 28.380 28.738 0.078 0.000 0.901 123 Q HN 0.763 nan 8.270 nan 0.000 0.429 124 E N -0.983 119.254 120.200 0.061 0.000 2.051 124 E HA -0.197 3.994 4.350 -0.265 0.000 0.192 124 E C 2.204 178.761 176.600 -0.072 0.000 0.991 124 E CA 1.211 57.666 56.400 0.093 0.000 0.799 124 E CB -0.374 29.487 29.700 0.269 0.000 0.748 124 E HN 0.493 nan 8.360 nan 0.000 0.449 125 C N 0.778 119.787 119.300 -0.485 0.000 2.446 125 C HA -0.086 4.215 4.460 -0.265 0.000 0.277 125 C C 2.591 177.630 174.990 0.082 0.000 1.275 125 C CA 0.300 58.994 59.018 -0.539 0.000 1.727 125 C CB -0.976 26.288 27.740 -0.794 0.000 2.010 125 C HN 0.360 nan 8.230 nan 0.000 0.486 126 I N 0.894 121.572 120.570 0.180 0.000 2.145 126 I HA -0.268 3.743 4.170 -0.265 0.000 0.244 126 I C 2.721 179.006 176.117 0.281 0.000 1.075 126 I CA 2.130 63.641 61.300 0.352 0.000 1.332 126 I CB -0.684 37.469 38.000 0.255 0.000 1.033 126 I HN 0.398 nan 8.210 nan 0.000 0.410 127 Q N 1.027 120.931 119.800 0.173 0.000 2.135 127 Q HA -0.244 3.937 4.340 -0.265 0.000 0.204 127 Q C 1.646 177.714 176.000 0.114 0.000 0.981 127 Q CA 1.901 57.790 55.803 0.143 0.000 0.856 127 Q CB -0.253 28.559 28.738 0.123 0.000 0.902 127 Q HN 0.435 nan 8.270 nan 0.000 0.425 128 D N -1.108 119.351 120.400 0.097 0.000 2.144 128 D HA -0.103 4.378 4.640 -0.265 0.000 0.200 128 D C 1.459 177.683 176.300 -0.127 0.000 0.978 128 D CA 0.748 54.754 54.000 0.010 0.000 0.833 128 D CB -0.230 40.590 40.800 0.034 0.000 0.961 128 D HN 0.273 nan 8.370 nan 0.000 0.470 129 F N 1.288 121.125 119.950 -0.189 0.000 2.102 129 F HA -0.123 4.237 4.527 -0.278 0.000 0.298 129 F C 2.271 177.810 175.800 -0.435 0.000 1.105 129 F CA 0.854 58.556 58.000 -0.495 0.000 1.239 129 F CB -0.285 38.232 39.000 -0.804 0.000 0.991 129 F HN -0.076 nan 8.300 nan 0.000 0.474 130 N N -0.286 118.473 118.700 0.098 0.000 2.120 130 N HA -0.139 4.442 4.740 -0.265 0.000 0.188 130 N C 1.833 177.391 175.510 0.081 0.000 1.024 130 N CA 1.897 55.056 53.050 0.182 0.000 0.852 130 N CB -0.962 37.655 38.487 0.216 0.000 1.003 130 N HN 0.210 nan 8.380 nan 0.000 0.424 131 T N 1.941 116.506 114.554 0.019 0.000 2.635 131 T HA -0.193 3.998 4.350 -0.265 0.000 0.267 131 T C 1.933 176.584 174.700 -0.081 0.000 1.040 131 T CA 1.349 63.443 62.100 -0.010 0.000 1.156 131 T CB -0.241 68.627 68.868 0.001 0.000 0.863 131 T HN 0.277 nan 8.240 nan 0.000 0.430 132 M N 0.089 119.561 119.600 -0.212 0.000 2.080 132 M HA -0.140 4.181 4.480 -0.265 0.000 0.260 132 M C 1.802 177.903 176.300 -0.332 0.000 1.068 132 M CA 1.939 57.058 55.300 -0.303 0.000 1.109 132 M CB -0.324 31.956 32.600 -0.533 0.000 1.342 132 M HN 0.195 nan 8.290 nan 0.000 0.405 133 F N 0.350 120.139 119.950 -0.268 0.000 2.102 133 F HA -0.179 4.144 4.527 -0.341 0.000 0.298 133 F C 2.581 178.027 175.800 -0.591 0.000 1.105 133 F CA 1.895 59.610 58.000 -0.476 0.000 1.239 133 F CB -1.592 37.227 39.000 -0.302 0.000 0.991 133 F HN 0.174 nan 8.300 nan 0.000 0.474 134 T N 0.133 114.666 114.554 -0.035 0.000 2.684 134 T HA -0.188 4.003 4.350 -0.265 0.000 0.267 134 T C 1.811 176.515 174.700 0.007 0.000 1.036 134 T CA 1.562 63.695 62.100 0.054 0.000 1.148 134 T CB -0.408 68.525 68.868 0.108 0.000 0.863 134 T HN 0.147 nan 8.240 nan 0.000 0.436 135 N N 0.761 119.451 118.700 -0.017 0.000 2.061 135 N HA -0.119 4.462 4.740 -0.265 0.000 0.193 135 N C 2.152 177.696 175.510 0.057 0.000 1.030 135 N CA 1.017 54.076 53.050 0.016 0.000 0.856 135 N CB -1.126 37.379 38.487 0.031 0.000 1.023 135 N HN 0.400 nan 8.380 nan 0.000 0.424 136 C N 0.661 119.958 119.300 -0.006 0.000 2.413 136 C HA -0.159 4.142 4.460 -0.265 0.000 0.276 136 C C 2.407 177.464 174.990 0.112 0.000 1.236 136 C CA 0.581 59.632 59.018 0.055 0.000 1.735 136 C CB -1.404 26.324 27.740 -0.020 0.000 2.031 136 C HN 0.416 nan 8.230 nan 0.000 0.474 137 Y N 1.011 121.390 120.300 0.133 0.000 2.293 137 Y HA 0.011 4.667 4.550 0.176 0.000 0.291 137 Y C 2.282 178.221 175.900 0.065 0.000 1.137 137 Y CA 1.025 59.175 58.100 0.084 0.000 1.202 137 Y CB -1.011 37.487 38.460 0.063 0.000 0.990 137 Y HN 0.329 nan 8.280 nan 0.000 0.537 138 I N -1.360 119.328 120.570 0.198 0.000 2.113 138 I HA -0.367 3.644 4.170 -0.265 0.000 0.238 138 I C 2.299 178.472 176.117 0.093 0.000 1.070 138 I CA 1.880 63.249 61.300 0.115 0.000 1.332 138 I CB -0.569 37.475 38.000 0.072 0.000 1.044 138 I HN 0.131 nan 8.210 nan 0.000 0.402 139 Y N 1.814 122.113 120.300 -0.002 0.000 2.242 139 Y HA -0.090 4.268 4.550 -0.319 0.000 0.291 139 Y C 1.542 177.461 175.900 0.032 0.000 1.137 139 Y CA 1.051 59.139 58.100 -0.020 0.000 1.181 139 Y CB -0.070 38.389 38.460 -0.003 0.000 0.989 139 Y HN 0.192 nan 8.280 nan 0.000 0.527 140 N N -0.102 118.625 118.700 0.046 0.000 2.681 140 N HA 0.457 5.038 4.740 -0.265 0.000 0.311 140 N C -0.839 174.673 175.510 0.003 0.000 1.303 140 N CA 0.172 53.218 53.050 -0.006 0.000 0.926 140 N CB 0.613 39.174 38.487 0.123 0.000 1.136 140 N HN 0.002 nan 8.380 nan 0.000 0.592 141 K N 0.338 120.744 120.400 0.010 0.000 2.477 141 K HA 0.551 4.712 4.320 -0.265 0.000 0.255 141 K C -2.896 173.712 176.600 0.014 0.000 0.952 141 K CA -1.657 54.630 56.287 0.001 0.000 0.826 141 K CB 0.467 32.950 32.500 -0.028 0.000 1.331 141 K HN 0.268 nan 8.250 nan 0.000 0.437 142 P HA 0.160 nan 4.420 nan 0.000 0.262 142 P C 0.990 178.286 177.300 -0.007 0.000 1.182 142 P CA 2.174 65.266 63.100 -0.013 0.000 0.761 142 P CB 0.700 32.381 31.700 -0.032 0.000 0.795 143 G N 2.019 110.818 108.800 -0.002 0.000 2.217 143 G HA2 -0.195 3.606 3.960 -0.265 0.000 0.246 143 G HA3 -0.195 3.606 3.960 -0.265 0.000 0.246 143 G C 0.007 174.910 174.900 0.004 0.000 0.990 143 G CA -0.326 44.774 45.100 -0.000 0.000 0.627 143 G HN 0.497 nan 8.290 nan 0.000 0.522 144 D N 1.055 121.462 120.400 0.011 0.000 2.443 144 D HA 0.304 4.785 4.640 -0.265 0.000 0.239 144 D C 1.304 177.605 176.300 0.001 0.000 1.136 144 D CA -0.290 53.717 54.000 0.011 0.000 0.879 144 D CB 0.576 41.391 40.800 0.024 0.000 1.195 144 D HN 0.071 nan 8.370 nan 0.000 0.443 145 D N 1.050 121.441 120.400 -0.015 0.000 2.116 145 D HA -0.184 4.297 4.640 -0.265 0.000 0.193 145 D C 1.927 178.174 176.300 -0.088 0.000 0.998 145 D CA 0.775 54.741 54.000 -0.057 0.000 0.836 145 D CB -0.033 40.740 40.800 -0.046 0.000 0.951 145 D HN 0.351 nan 8.370 nan 0.000 0.449 146 I N 0.394 120.932 120.570 -0.053 0.000 2.361 146 I HA -0.221 3.790 4.170 -0.265 0.000 0.251 146 I C 2.137 178.299 176.117 0.076 0.000 1.133 146 I CA 0.882 62.155 61.300 -0.045 0.000 1.413 146 I CB -0.010 37.961 38.000 -0.049 0.000 1.073 146 I HN -0.164 nan 8.210 nan 0.000 0.424 147 V N 0.442 120.415 119.914 0.098 0.000 2.358 147 V HA -0.261 3.700 4.120 -0.265 0.000 0.246 147 V C 2.451 178.626 176.094 0.134 0.000 1.047 147 V CA 1.856 64.268 62.300 0.187 0.000 1.035 147 V CB -0.643 31.286 31.823 0.175 0.000 0.658 147 V HN 0.395 nan 8.190 nan 0.000 0.452 148 L N -1.060 120.182 121.223 0.031 0.000 2.083 148 L HA -0.229 3.952 4.340 -0.265 0.000 0.209 148 L C 2.538 179.399 176.870 -0.014 0.000 1.083 148 L CA 1.716 56.557 54.840 0.003 0.000 0.752 148 L CB -0.554 41.476 42.059 -0.049 0.000 0.899 148 L HN 0.320 nan 8.230 nan 0.000 0.433 149 M N -0.396 119.128 119.600 -0.128 0.000 2.086 149 M HA -0.192 4.129 4.480 -0.265 0.000 0.261 149 M C 2.547 178.907 176.300 0.100 0.000 1.067 149 M CA 2.045 57.288 55.300 -0.094 0.000 1.116 149 M CB -0.556 31.939 32.600 -0.174 0.000 1.348 149 M HN 0.304 nan 8.290 nan 0.000 0.407 150 A N 0.170 123.052 122.820 0.103 0.000 1.898 150 A HA -0.153 4.008 4.320 -0.265 0.000 0.216 150 A C 1.930 179.528 177.584 0.023 0.000 1.181 150 A CA 1.617 53.643 52.037 -0.018 0.000 0.620 150 A CB -0.668 18.319 19.000 -0.021 0.000 0.819 150 A HN 0.524 nan 8.150 nan 0.000 0.442 151 E N -0.068 120.217 120.200 0.142 0.000 2.058 151 E HA -0.177 4.014 4.350 -0.265 0.000 0.194 151 E C 2.332 178.920 176.600 -0.019 0.000 0.997 151 E CA 1.121 57.553 56.400 0.053 0.000 0.801 151 E CB -0.331 29.389 29.700 0.034 0.000 0.746 151 E HN 0.620 nan 8.360 nan 0.000 0.450 152 A N 1.168 124.023 122.820 0.058 0.000 1.883 152 A HA -0.187 3.974 4.320 -0.265 0.000 0.217 152 A C 2.221 179.772 177.584 -0.056 0.000 1.186 152 A CA 1.233 53.316 52.037 0.077 0.000 0.624 152 A CB -0.730 18.449 19.000 0.299 0.000 0.822 152 A HN 0.143 nan 8.150 nan 0.000 0.444 153 L N -0.940 120.222 121.223 -0.103 0.000 2.046 153 L HA -0.204 3.977 4.340 -0.265 0.000 0.208 153 L C 2.705 179.480 176.870 -0.159 0.000 1.077 153 L CA 1.830 56.592 54.840 -0.130 0.000 0.747 153 L CB -0.449 41.598 42.059 -0.020 0.000 0.896 153 L HN 0.616 nan 8.230 nan 0.000 0.432 154 E N 0.569 120.465 120.200 -0.507 0.000 2.051 154 E HA -0.244 3.947 4.350 -0.265 0.000 0.192 154 E C 2.142 178.598 176.600 -0.240 0.000 0.991 154 E CA 1.179 57.105 56.400 -0.790 0.000 0.799 154 E CB 0.134 29.224 29.700 -1.018 0.000 0.748 154 E HN 0.375 nan 8.360 nan 0.000 0.449 155 K N 0.522 120.834 120.400 -0.147 0.000 2.074 155 K HA -0.175 3.986 4.320 -0.265 0.000 0.209 155 K C 2.326 178.908 176.600 -0.030 0.000 1.048 155 K CA 1.326 57.575 56.287 -0.064 0.000 0.926 155 K CB -0.237 32.242 32.500 -0.037 0.000 0.713 155 K HN 0.245 nan 8.250 nan 0.000 0.444 156 L N 0.180 121.394 121.223 -0.014 0.000 2.017 156 L HA -0.191 3.990 4.340 -0.265 0.000 0.208 156 L C 2.369 179.257 176.870 0.030 0.000 1.073 156 L CA 1.224 56.073 54.840 0.014 0.000 0.745 156 L CB -0.304 41.767 42.059 0.019 0.000 0.894 156 L HN 0.139 nan 8.230 nan 0.000 0.432 157 F N 0.827 120.719 119.950 -0.096 0.000 2.065 157 F HA -0.312 4.066 4.527 -0.248 0.000 0.298 157 F C 2.253 177.991 175.800 -0.104 0.000 1.112 157 F CA 1.869 59.800 58.000 -0.115 0.000 1.212 157 F CB -0.472 38.484 39.000 -0.073 0.000 0.975 157 F HN -0.052 nan 8.300 nan 0.000 0.476 158 L N -0.129 121.007 121.223 -0.145 0.000 2.131 158 L HA -0.249 3.932 4.340 -0.265 0.000 0.210 158 L C 2.601 179.363 176.870 -0.179 0.000 1.092 158 L CA 1.775 56.492 54.840 -0.205 0.000 0.759 158 L CB -0.847 41.167 42.059 -0.075 0.000 0.903 158 L HN 0.347 nan 8.230 nan 0.000 0.435 159 Q N 0.346 120.077 119.800 -0.115 0.000 2.119 159 Q HA -0.189 3.992 4.340 -0.265 0.000 0.201 159 Q C 2.141 178.087 176.000 -0.090 0.000 0.972 159 Q CA 1.255 57.010 55.803 -0.080 0.000 0.847 159 Q CB 0.180 28.893 28.738 -0.040 0.000 0.903 159 Q HN 0.393 nan 8.270 nan 0.000 0.433 160 K N 0.472 120.801 120.400 -0.119 0.000 2.155 160 K HA -0.088 4.073 4.320 -0.265 0.000 0.203 160 K C 2.030 178.577 176.600 -0.089 0.000 1.052 160 K CA 1.328 57.564 56.287 -0.085 0.000 0.948 160 K CB -0.038 32.410 32.500 -0.088 0.000 0.728 160 K HN 0.489 nan 8.250 nan 0.000 0.448 161 I N -2.053 118.348 120.570 -0.282 0.000 3.793 161 I HA 0.034 4.045 4.170 -0.265 0.000 0.315 161 I C 1.552 177.560 176.117 -0.180 0.000 1.275 161 I CA 0.320 61.460 61.300 -0.266 0.000 1.214 161 I CB -0.166 37.519 38.000 -0.526 0.000 1.018 161 I HN -0.104 nan 8.210 nan 0.000 0.439 162 N N 2.467 121.078 118.700 -0.149 0.000 2.094 162 N HA -0.246 4.335 4.740 -0.265 0.000 0.191 162 N C 0.638 176.092 175.510 -0.093 0.000 1.023 162 N CA 1.534 54.521 53.050 -0.105 0.000 0.857 162 N CB 0.122 38.561 38.487 -0.080 0.000 1.013 162 N HN 0.707 nan 8.380 nan 0.000 0.426 163 E N -0.489 119.654 120.200 -0.096 0.000 2.241 163 E HA 0.299 4.490 4.350 -0.265 0.000 0.263 163 E C -1.584 174.886 176.600 -0.216 0.000 0.882 163 E CA -0.736 55.588 56.400 -0.126 0.000 0.769 163 E CB 0.644 30.282 29.700 -0.104 0.000 1.185 163 E HN -0.000 nan 8.360 nan 0.000 0.415 164 L N 4.412 125.480 121.223 -0.259 0.000 2.313 164 L HA 0.591 4.772 4.340 -0.265 0.000 0.268 164 L C -2.098 174.533 176.870 -0.397 0.000 1.010 164 L CA -2.382 52.201 54.840 -0.428 0.000 0.814 164 L CB 0.609 42.536 42.059 -0.221 0.000 1.304 164 L HN 0.573 nan 8.230 nan 0.000 0.441 165 P HA 0.207 nan 4.420 nan 0.000 0.270 165 P C -0.475 176.731 177.300 -0.158 0.000 1.223 165 P CA -0.291 62.649 63.100 -0.268 0.000 0.785 165 P CB 0.058 31.631 31.700 -0.213 0.000 0.923 166 T N 0.000 114.487 114.554 -0.111 0.000 3.816 166 T HA 0.000 4.191 4.350 -0.265 0.000 0.228 166 T CA 0.000 62.055 62.100 -0.076 0.000 1.349 166 T CB 0.000 68.832 68.868 -0.060 0.000 0.612 166 T HN 0.000 nan 8.240 nan 0.000 0.658