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 1yz1_1_A DATA FIRST_RESID -1 DATA SEQUENCE EFMIIYRDLI SHDEMFSDIY KIREIADGLC LEVEGKMVSR XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXIT GVDIVMNHHL QETSFTKEAY KKYIKDYMKS DATA SEQUENCE IKGKLEEQRP ERVKPFMTGA AEQIKHILAN FKNYQFFIGE NMNPDGMVAL DATA SEQUENCE LDYREDGVTP YMIFFKDGLE MEKC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 -1 E C 0.000 176.559 176.600 -0.069 0.000 1.382 -1 E CA 0.000 56.359 56.400 -0.068 0.000 0.976 -1 E CB 0.000 29.576 29.700 -0.207 0.000 0.812 0 F N 2.461 122.406 119.950 -0.009 0.000 2.633 0 F HA 0.224 4.760 4.527 0.015 0.000 0.338 0 F C 1.120 176.913 175.800 -0.012 0.000 1.206 0 F CA 0.991 58.983 58.000 -0.014 0.000 1.378 0 F CB 0.244 39.233 39.000 -0.019 0.000 1.116 0 F HN 0.164 nan 8.300 nan 0.000 0.615 1 M N 2.623 122.340 119.600 0.195 0.000 2.324 1 M HA 0.532 5.022 4.480 0.016 0.000 0.288 1 M C -1.822 174.525 176.300 0.078 0.000 1.097 1 M CA -0.301 55.061 55.300 0.103 0.000 0.928 1 M CB 1.567 34.201 32.600 0.055 0.000 1.648 1 M HN 0.443 nan 8.290 nan 0.000 0.460 2 I N 5.320 125.913 120.570 0.039 0.000 2.377 2 I HA 0.444 4.624 4.170 0.016 0.000 0.293 2 I C -0.698 175.344 176.117 -0.126 0.000 0.987 2 I CA -0.706 60.539 61.300 -0.091 0.000 1.185 2 I CB 1.808 39.699 38.000 -0.183 0.000 1.341 2 I HN 0.647 nan 8.210 nan 0.000 0.455 3 I N 5.989 126.430 120.570 -0.215 0.000 2.377 3 I HA 0.270 4.449 4.170 0.016 0.000 0.293 3 I C -1.063 174.807 176.117 -0.411 0.000 0.987 3 I CA -0.645 60.539 61.300 -0.194 0.000 1.185 3 I CB 1.138 39.083 38.000 -0.091 0.000 1.341 3 I HN 0.383 nan 8.210 nan 0.000 0.455 4 Y N 5.592 125.567 120.300 -0.543 0.000 2.335 4 Y HA 0.482 5.041 4.550 0.015 0.000 0.339 4 Y C 0.229 175.870 175.900 -0.431 0.000 0.987 4 Y CA -0.504 57.219 58.100 -0.627 0.000 1.140 4 Y CB 1.077 38.731 38.460 -1.343 0.000 1.173 4 Y HN 0.452 nan 8.280 nan 0.000 0.486 5 R N 1.975 122.412 120.500 -0.104 0.000 2.589 5 R HA 0.233 4.582 4.340 0.016 0.000 0.293 5 R C -0.912 175.422 176.300 0.057 0.000 0.963 5 R CA -0.848 55.246 56.100 -0.009 0.000 0.905 5 R CB 0.985 31.298 30.300 0.021 0.000 1.144 5 R HN 0.648 nan 8.270 nan 0.000 0.459 6 D N 4.240 124.700 120.400 0.099 0.000 2.363 6 D HA -0.063 4.586 4.640 0.016 0.000 0.263 6 D C 1.079 177.411 176.300 0.052 0.000 1.258 6 D CA 0.046 54.128 54.000 0.137 0.000 0.907 6 D CB 1.036 41.932 40.800 0.159 0.000 1.107 6 D HN 0.462 nan 8.370 nan 0.000 0.495 7 L N 5.937 127.202 121.223 0.071 0.000 2.127 7 L HA -0.184 4.166 4.340 0.016 0.000 0.211 7 L C 1.789 178.586 176.870 -0.121 0.000 1.089 7 L CA 1.470 56.312 54.840 0.004 0.000 0.757 7 L CB -0.089 41.989 42.059 0.031 0.000 0.899 7 L HN 0.525 nan 8.230 nan 0.000 0.434 8 I N -1.324 119.200 120.570 -0.077 0.000 2.429 8 I HA -0.060 4.120 4.170 0.016 0.000 0.247 8 I C 2.391 178.329 176.117 -0.300 0.000 1.099 8 I CA 1.485 62.712 61.300 -0.120 0.000 1.422 8 I CB -1.319 36.722 38.000 0.067 0.000 1.112 8 I HN 0.465 nan 8.210 nan 0.000 0.430 9 S N -1.120 114.471 115.700 -0.183 0.000 2.524 9 S HA -0.030 4.449 4.470 0.016 0.000 0.216 9 S C 0.923 175.458 174.600 -0.108 0.000 0.987 9 S CA 0.152 58.284 58.200 -0.114 0.000 0.909 9 S CB -0.246 62.992 63.200 0.063 0.000 0.781 9 S HN 0.481 nan 8.310 nan 0.000 0.521 10 H N 0.077 119.206 119.070 0.099 0.000 3.415 10 H HA -0.106 4.457 4.556 0.012 0.000 0.213 10 H C -0.951 174.426 175.328 0.081 0.000 1.091 10 H CA 1.093 57.186 56.048 0.075 0.000 1.182 10 H CB -2.497 27.299 29.762 0.057 0.000 1.160 10 H HN 0.484 nan 8.280 nan 0.000 0.319 11 D N 1.831 122.325 120.400 0.157 0.000 2.372 11 D HA 0.126 4.775 4.640 0.016 0.000 0.243 11 D C 0.912 177.295 176.300 0.138 0.000 1.121 11 D CA 0.046 54.140 54.000 0.157 0.000 0.898 11 D CB 0.928 41.828 40.800 0.167 0.000 1.202 11 D HN 0.382 nan 8.370 nan 0.000 0.428 12 E N 1.858 122.143 120.200 0.142 0.000 2.290 12 E HA -0.000 4.359 4.350 0.016 0.000 0.277 12 E C 0.442 177.106 176.600 0.107 0.000 1.035 12 E CA -0.396 56.066 56.400 0.103 0.000 0.873 12 E CB 0.616 30.409 29.700 0.156 0.000 1.029 12 E HN 0.247 nan 8.360 nan 0.000 0.419 13 M N 3.953 123.544 119.600 -0.015 0.000 2.691 13 M HA 0.193 4.682 4.480 0.016 0.000 0.261 13 M C 0.121 176.335 176.300 -0.143 0.000 1.227 13 M CA 0.789 56.110 55.300 0.036 0.000 1.197 13 M CB -0.460 32.188 32.600 0.079 0.000 1.294 13 M HN 0.533 nan 8.290 nan 0.000 0.508 14 F N -2.210 117.381 119.950 -0.597 0.000 2.926 14 F HA 0.611 5.148 4.527 0.016 0.000 0.321 14 F C -0.732 174.858 175.800 -0.351 0.000 1.168 14 F CA -1.767 55.682 58.000 -0.919 0.000 0.890 14 F CB 0.441 39.046 39.000 -0.658 0.000 1.357 14 F HN -0.036 nan 8.300 nan 0.000 0.468 15 S N -1.086 114.668 115.700 0.090 0.000 2.697 15 S HA 0.476 4.955 4.470 0.016 0.000 0.289 15 S C -1.013 173.803 174.600 0.361 0.000 1.149 15 S CA -0.198 58.112 58.200 0.184 0.000 0.850 15 S CB 1.621 64.933 63.200 0.187 0.000 1.151 15 S HN 0.925 nan 8.310 nan 0.000 0.491 16 D N 0.319 120.889 120.400 0.282 0.000 2.663 16 D HA 0.059 4.709 4.640 0.016 0.000 0.243 16 D C 1.157 177.501 176.300 0.073 0.000 1.218 16 D CA -0.413 53.741 54.000 0.256 0.000 0.846 16 D CB -0.938 40.022 40.800 0.267 0.000 1.014 16 D HN 0.695 nan 8.370 nan 0.000 0.476 17 I N -3.920 116.578 120.570 -0.120 0.000 3.812 17 I HA 0.250 4.429 4.170 0.016 0.000 0.320 17 I C -0.676 175.172 176.117 -0.448 0.000 1.276 17 I CA -0.478 60.638 61.300 -0.306 0.000 1.164 17 I CB -0.415 37.337 38.000 -0.413 0.000 1.009 17 I HN -0.251 nan 8.210 nan 0.000 0.431 18 Y N 0.656 121.012 120.300 0.093 0.000 2.630 18 Y HA 0.477 5.036 4.550 0.015 0.000 0.337 18 Y C 0.192 176.109 175.900 0.029 0.000 1.051 18 Y CA -1.410 56.719 58.100 0.049 0.000 1.121 18 Y CB 0.700 39.176 38.460 0.027 0.000 1.299 18 Y HN -0.155 nan 8.280 nan 0.000 0.498 19 K N 2.004 122.509 120.400 0.175 0.000 2.349 19 K HA 0.430 4.760 4.320 0.016 0.000 0.289 19 K C -1.357 175.276 176.600 0.056 0.000 1.064 19 K CA 0.169 56.508 56.287 0.086 0.000 0.947 19 K CB -0.083 32.447 32.500 0.051 0.000 1.007 19 K HN 0.599 nan 8.250 nan 0.000 0.478 20 I N 5.006 125.602 120.570 0.044 0.000 2.433 20 I HA 0.397 4.577 4.170 0.016 0.000 0.292 20 I C -0.132 175.981 176.117 -0.007 0.000 1.001 20 I CA -0.995 60.302 61.300 -0.005 0.000 1.119 20 I CB 1.582 39.595 38.000 0.021 0.000 1.289 20 I HN 0.462 nan 8.210 nan 0.000 0.438 21 R N 4.293 124.770 120.500 -0.038 0.000 2.686 21 R HA 0.396 4.746 4.340 0.016 0.000 0.286 21 R C -0.865 175.420 176.300 -0.025 0.000 0.969 21 R CA -0.880 55.202 56.100 -0.029 0.000 0.898 21 R CB 2.170 32.438 30.300 -0.053 0.000 1.183 21 R HN 0.599 nan 8.270 nan 0.000 0.456 22 E N 3.484 123.683 120.200 -0.001 0.000 2.229 22 E HA 0.337 4.697 4.350 0.016 0.000 0.283 22 E C -0.146 176.451 176.600 -0.004 0.000 1.030 22 E CA -0.337 56.072 56.400 0.014 0.000 0.836 22 E CB 0.685 30.407 29.700 0.038 0.000 1.068 22 E HN 0.512 nan 8.360 nan 0.000 0.401 23 I N 0.167 120.732 120.570 -0.009 0.000 3.294 23 I HA 0.748 4.928 4.170 0.016 0.000 0.311 23 I C -0.204 175.908 176.117 -0.008 0.000 1.111 23 I CA -0.997 60.287 61.300 -0.027 0.000 0.976 23 I CB 1.794 39.757 38.000 -0.062 0.000 1.260 23 I HN 0.576 nan 8.210 nan 0.000 0.474 24 A N 1.781 124.585 122.820 -0.026 0.000 2.610 24 A HA -0.234 4.095 4.320 0.016 0.000 0.299 24 A C 0.391 177.983 177.584 0.014 0.000 1.487 24 A CA 1.248 53.277 52.037 -0.014 0.000 0.743 24 A CB -2.607 16.397 19.000 0.006 0.000 1.070 24 A HN 1.108 nan 8.150 nan 0.000 0.439 25 D N -2.705 117.700 120.400 0.008 0.000 2.751 25 D HA 0.010 4.660 4.640 0.016 0.000 0.233 25 D C 1.679 178.006 176.300 0.046 0.000 1.149 25 D CA 2.953 56.966 54.000 0.021 0.000 0.682 25 D CB -1.200 39.611 40.800 0.017 0.000 1.068 25 D HN 2.376 nan 8.370 nan 0.000 0.429 26 G N -1.784 107.048 108.800 0.055 0.000 2.175 26 G HA2 -0.371 3.599 3.960 0.016 0.000 0.244 26 G HA3 -0.371 3.599 3.960 0.016 0.000 0.244 26 G C 0.893 175.869 174.900 0.127 0.000 0.982 26 G CA 0.389 45.539 45.100 0.083 0.000 0.641 26 G HN 0.503 nan 8.290 nan 0.000 0.527 27 L N 0.314 121.615 121.223 0.130 0.000 2.179 27 L HA 0.414 4.763 4.340 0.016 0.000 0.208 27 L C 1.360 178.374 176.870 0.239 0.000 1.096 27 L CA 1.809 56.773 54.840 0.207 0.000 0.779 27 L CB 0.131 42.297 42.059 0.178 0.000 0.922 27 L HN 0.470 nan 8.230 nan 0.000 0.443 28 C N -1.267 118.111 119.300 0.129 0.000 2.848 28 C HA 0.553 5.022 4.460 0.016 0.000 0.317 28 C C -0.341 174.678 174.990 0.048 0.000 1.260 28 C CA -1.367 57.688 59.018 0.063 0.000 1.656 28 C CB 1.599 29.293 27.740 -0.078 0.000 2.174 28 C HN 0.037 nan 8.230 nan 0.000 0.479 29 L N 1.795 123.045 121.223 0.045 0.000 2.333 29 L HA 0.506 4.855 4.340 0.016 0.000 0.280 29 L C -0.084 176.757 176.870 -0.049 0.000 1.004 29 L CA -0.001 54.843 54.840 0.008 0.000 0.820 29 L CB 1.312 43.388 42.059 0.028 0.000 1.247 29 L HN 0.725 nan 8.230 nan 0.000 0.416 30 E N 3.301 123.449 120.200 -0.086 0.000 2.134 30 E HA 0.420 4.779 4.350 0.016 0.000 0.278 30 E C -1.505 175.011 176.600 -0.141 0.000 0.959 30 E CA -0.624 55.716 56.400 -0.100 0.000 0.783 30 E CB 1.781 31.407 29.700 -0.124 0.000 1.095 30 E HN 0.304 nan 8.360 nan 0.000 0.399 31 V N 4.869 124.680 119.914 -0.171 0.000 2.357 31 V HA 0.230 4.359 4.120 0.016 0.000 0.284 31 V C 0.038 176.041 176.094 -0.153 0.000 1.018 31 V CA -0.706 61.447 62.300 -0.246 0.000 0.841 31 V CB 1.295 32.795 31.823 -0.537 0.000 0.991 31 V HN 0.710 nan 8.190 nan 0.000 0.437 32 E N 3.147 123.300 120.200 -0.080 0.000 2.227 32 E HA 0.611 4.971 4.350 0.016 0.000 0.282 32 E C 0.280 176.849 176.600 -0.052 0.000 1.015 32 E CA -0.098 56.280 56.400 -0.036 0.000 0.823 32 E CB 1.494 31.193 29.700 -0.002 0.000 1.081 32 E HN 0.824 nan 8.360 nan 0.000 0.396 33 G N 3.351 112.094 108.800 -0.094 0.000 3.217 33 G HA2 0.570 4.539 3.960 0.016 0.000 0.213 33 G HA3 0.570 4.539 3.960 0.016 0.000 0.213 33 G C -1.106 173.787 174.900 -0.012 0.000 1.294 33 G CA -0.609 44.444 45.100 -0.080 0.000 0.987 33 G HN 0.483 nan 8.290 nan 0.000 0.584 34 K N -0.482 119.918 120.400 -0.000 0.000 2.527 34 K HA 0.386 4.716 4.320 0.016 0.000 0.260 34 K C -1.018 175.594 176.600 0.021 0.000 0.937 34 K CA -0.956 55.347 56.287 0.027 0.000 0.826 34 K CB 2.262 34.794 32.500 0.053 0.000 1.359 34 K HN 0.189 nan 8.250 nan 0.000 0.434 35 M N 2.067 121.693 119.600 0.044 0.000 2.200 35 M HA 0.250 4.740 4.480 0.016 0.000 0.355 35 M C -0.496 175.825 176.300 0.034 0.000 1.283 35 M CA -0.428 54.901 55.300 0.048 0.000 1.124 35 M CB 0.654 33.297 32.600 0.072 0.000 1.625 35 M HN 0.304 nan 8.290 nan 0.000 0.463 36 V N 3.210 123.139 119.914 0.025 0.000 2.482 36 V HA 0.298 4.428 4.120 0.016 0.000 0.295 36 V C 0.014 176.119 176.094 0.018 0.000 1.026 36 V CA -0.692 61.620 62.300 0.020 0.000 0.856 36 V CB 1.955 33.788 31.823 0.017 0.000 1.001 36 V HN 0.944 nan 8.190 nan 0.000 0.424 37 S N 6.310 122.020 115.700 0.017 0.000 3.700 37 S HA 0.559 5.038 4.470 0.016 0.000 0.192 37 S C 0.026 174.634 174.600 0.013 0.000 1.430 37 S CA -0.845 57.364 58.200 0.015 0.000 0.999 37 S CB -0.078 63.130 63.200 0.013 0.000 1.411 37 S HN 0.608 nan 8.310 nan 0.000 0.491 68 T N 3.674 118.240 114.554 0.020 0.000 2.926 68 T HA 0.654 5.013 4.350 0.016 0.000 0.307 68 T C 0.617 175.335 174.700 0.030 0.000 1.059 68 T CA 0.230 62.344 62.100 0.023 0.000 1.122 68 T CB 1.523 70.403 68.868 0.021 0.000 0.972 68 T HN 1.003 nan 8.240 nan 0.000 0.545 69 G N 0.207 109.025 108.800 0.030 0.000 2.355 69 G HA2 0.406 4.376 3.960 0.016 0.000 0.296 69 G HA3 0.406 4.376 3.960 0.016 0.000 0.296 69 G C -1.400 173.502 174.900 0.003 0.000 1.507 69 G CA -0.941 44.175 45.100 0.026 0.000 0.823 69 G HN 0.680 nan 8.290 nan 0.000 0.569 70 V N 1.970 121.860 119.914 -0.039 0.000 2.555 70 V HA 0.203 4.333 4.120 0.016 0.000 0.286 70 V C 1.601 177.640 176.094 -0.090 0.000 1.044 70 V CA 0.606 62.848 62.300 -0.097 0.000 1.026 70 V CB 1.372 33.058 31.823 -0.228 0.000 0.981 70 V HN 0.964 nan 8.190 nan 0.000 0.480 71 D N 4.659 125.030 120.400 -0.048 0.000 2.123 71 D HA -0.240 4.410 4.640 0.016 0.000 0.196 71 D C 1.617 177.914 176.300 -0.005 0.000 0.992 71 D CA 1.575 55.580 54.000 0.009 0.000 0.833 71 D CB -0.175 40.690 40.800 0.108 0.000 0.954 71 D HN 0.545 nan 8.370 nan 0.000 0.455 72 I N 0.392 120.884 120.570 -0.131 0.000 2.163 72 I HA -0.263 3.917 4.170 0.016 0.000 0.243 72 I C 2.685 178.796 176.117 -0.010 0.000 1.085 72 I CA 0.898 62.105 61.300 -0.155 0.000 1.347 72 I CB -0.304 37.442 38.000 -0.423 0.000 1.044 72 I HN -0.057 nan 8.210 nan 0.000 0.408 73 V N 0.560 120.376 119.914 -0.162 0.000 2.295 73 V HA -0.303 3.827 4.120 0.016 0.000 0.246 73 V C 2.451 178.495 176.094 -0.083 0.000 1.049 73 V CA 2.080 64.283 62.300 -0.162 0.000 1.024 73 V CB -0.496 31.119 31.823 -0.346 0.000 0.648 73 V HN 0.385 nan 8.190 nan 0.000 0.447 74 M N -0.065 119.472 119.600 -0.105 0.000 2.132 74 M HA -0.124 4.365 4.480 0.016 0.000 0.263 74 M C 2.085 178.198 176.300 -0.311 0.000 1.065 74 M CA 1.548 56.764 55.300 -0.141 0.000 1.122 74 M CB -0.621 31.929 32.600 -0.082 0.000 1.365 74 M HN 0.334 nan 8.290 nan 0.000 0.411 75 N N -0.196 118.328 118.700 -0.293 0.000 2.223 75 N HA -0.114 4.635 4.740 0.016 0.000 0.185 75 N C 1.083 176.131 175.510 -0.769 0.000 1.016 75 N CA 1.123 53.870 53.050 -0.505 0.000 0.863 75 N CB -0.288 37.915 38.487 -0.472 0.000 0.983 75 N HN 0.490 nan 8.380 nan 0.000 0.429 76 H N -1.176 117.832 119.070 -0.104 0.000 2.528 76 H HA 0.177 4.742 4.556 0.015 0.000 0.282 76 H C -0.282 175.092 175.328 0.077 0.000 1.097 76 H CA -0.252 55.807 56.048 0.019 0.000 1.121 76 H CB -0.058 29.779 29.762 0.125 0.000 1.590 76 H HN 0.324 nan 8.280 nan 0.000 0.553 77 H N 0.022 119.169 119.070 0.128 0.000 2.713 77 H HA -0.146 4.420 4.556 0.018 0.000 0.311 77 H C -0.061 175.369 175.328 0.169 0.000 1.175 77 H CA 0.165 56.289 56.048 0.126 0.000 1.143 77 H CB -2.120 27.706 29.762 0.106 0.000 1.434 77 H HN 0.310 nan 8.280 nan 0.000 0.418 78 L N 0.689 122.056 121.223 0.239 0.000 2.439 78 L HA 0.156 4.506 4.340 0.016 0.000 0.269 78 L C 0.753 177.831 176.870 0.346 0.000 1.179 78 L CA -0.033 54.983 54.840 0.294 0.000 0.828 78 L CB 0.503 42.717 42.059 0.259 0.000 1.106 78 L HN 0.267 nan 8.230 nan 0.000 0.467 79 Q N 2.402 122.404 119.800 0.335 0.000 2.322 79 Q HA 0.267 4.617 4.340 0.016 0.000 0.265 79 Q C -0.659 175.419 176.000 0.130 0.000 0.985 79 Q CA -0.438 55.506 55.803 0.235 0.000 0.849 79 Q CB 2.258 31.078 28.738 0.136 0.000 1.274 79 Q HN 0.512 nan 8.270 nan 0.000 0.449 80 E N 1.437 121.595 120.200 -0.070 0.000 2.373 80 E HA 0.232 4.591 4.350 0.016 0.000 0.267 80 E C -0.686 175.735 176.600 -0.298 0.000 1.032 80 E CA 0.206 56.231 56.400 -0.626 0.000 0.889 80 E CB 0.923 30.216 29.700 -0.677 0.000 0.984 80 E HN 0.508 nan 8.360 nan 0.000 0.425 81 T N 1.587 115.976 114.554 -0.274 0.000 2.742 81 T HA 0.582 4.941 4.350 0.016 0.000 0.282 81 T C -1.260 173.373 174.700 -0.110 0.000 1.025 81 T CA -0.219 61.774 62.100 -0.178 0.000 1.020 81 T CB 1.276 70.026 68.868 -0.196 0.000 1.317 81 T HN 0.568 nan 8.240 nan 0.000 0.538 82 S N 0.245 115.814 115.700 -0.218 0.000 2.588 82 S HA 0.876 5.355 4.470 0.016 0.000 0.275 82 S C -1.731 172.664 174.600 -0.342 0.000 1.130 82 S CA -0.719 57.422 58.200 -0.097 0.000 0.855 82 S CB 1.446 64.624 63.200 -0.037 0.000 1.116 82 S HN 0.540 nan 8.310 nan 0.000 0.472 83 F N 0.374 120.233 119.950 -0.152 0.000 2.619 83 F HA 0.588 5.124 4.527 0.015 0.000 0.308 83 F C 0.521 176.377 175.800 0.094 0.000 1.097 83 F CA -0.495 57.450 58.000 -0.091 0.000 0.953 83 F CB 2.454 41.345 39.000 -0.182 0.000 1.287 83 F HN 0.865 nan 8.300 nan 0.000 0.446 84 T N -1.759 112.954 114.554 0.266 0.000 2.899 84 T HA 0.263 4.622 4.350 0.016 0.000 0.284 84 T C 0.981 175.699 174.700 0.030 0.000 1.004 84 T CA -0.754 61.443 62.100 0.162 0.000 1.043 84 T CB 1.735 70.645 68.868 0.072 0.000 1.013 84 T HN 0.776 nan 8.240 nan 0.000 0.518 85 K N 0.218 120.441 120.400 -0.294 0.000 2.057 85 K HA -0.141 4.188 4.320 0.016 0.000 0.207 85 K C 2.061 178.457 176.600 -0.339 0.000 1.049 85 K CA 1.245 57.017 56.287 -0.858 0.000 0.931 85 K CB -0.030 31.994 32.500 -0.794 0.000 0.714 85 K HN 0.592 nan 8.250 nan 0.000 0.440 86 E N 0.174 120.283 120.200 -0.152 0.000 2.110 86 E HA -0.157 4.203 4.350 0.016 0.000 0.193 86 E C 1.889 178.487 176.600 -0.004 0.000 0.988 86 E CA 1.145 57.505 56.400 -0.066 0.000 0.804 86 E CB -0.147 29.532 29.700 -0.035 0.000 0.745 86 E HN 0.432 nan 8.360 nan 0.000 0.458 87 A N 0.388 123.242 122.820 0.058 0.000 1.898 87 A HA -0.187 4.142 4.320 0.016 0.000 0.216 87 A C 2.129 179.839 177.584 0.210 0.000 1.181 87 A CA 1.272 53.403 52.037 0.157 0.000 0.620 87 A CB -0.782 18.353 19.000 0.224 0.000 0.819 87 A HN 0.330 nan 8.150 nan 0.000 0.442 88 Y N 0.652 120.958 120.300 0.010 0.000 2.181 88 Y HA -0.194 4.366 4.550 0.016 0.000 0.288 88 Y C 2.344 178.194 175.900 -0.083 0.000 1.146 88 Y CA 2.282 60.230 58.100 -0.253 0.000 1.164 88 Y CB -0.209 37.992 38.460 -0.431 0.000 0.982 88 Y HN 0.322 nan 8.280 nan 0.000 0.515 89 K N 0.637 121.005 120.400 -0.053 0.000 2.063 89 K HA -0.274 4.055 4.320 0.016 0.000 0.208 89 K C 2.343 178.872 176.600 -0.119 0.000 1.048 89 K CA 2.005 58.242 56.287 -0.083 0.000 0.928 89 K CB -0.265 32.207 32.500 -0.048 0.000 0.713 89 K HN 0.305 nan 8.250 nan 0.000 0.442 90 K N -0.377 119.988 120.400 -0.059 0.000 2.057 90 K HA -0.220 4.109 4.320 0.016 0.000 0.206 90 K C 2.227 178.788 176.600 -0.065 0.000 1.050 90 K CA 1.517 57.780 56.287 -0.040 0.000 0.935 90 K CB -0.339 32.169 32.500 0.013 0.000 0.715 90 K HN 0.265 nan 8.250 nan 0.000 0.439 91 Y N 1.936 122.140 120.300 -0.159 0.000 2.114 91 Y HA -0.238 4.320 4.550 0.013 0.000 0.284 91 Y C 1.726 177.487 175.900 -0.231 0.000 1.143 91 Y CA 2.019 60.023 58.100 -0.162 0.000 1.135 91 Y CB -0.311 38.062 38.460 -0.144 0.000 0.980 91 Y HN 0.119 nan 8.280 nan 0.000 0.499 92 I N -0.070 120.050 120.570 -0.749 0.000 2.394 92 I HA -0.144 4.035 4.170 0.016 0.000 0.251 92 I C 2.022 177.904 176.117 -0.392 0.000 1.136 92 I CA 1.270 62.154 61.300 -0.693 0.000 1.425 92 I CB -0.883 36.819 38.000 -0.498 0.000 1.079 92 I HN 0.033 nan 8.210 nan 0.000 0.425 93 K N 1.016 121.243 120.400 -0.287 0.000 2.025 93 K HA -0.139 4.191 4.320 0.016 0.000 0.207 93 K C 1.693 178.183 176.600 -0.184 0.000 1.049 93 K CA 1.733 57.908 56.287 -0.186 0.000 0.933 93 K CB -0.371 32.053 32.500 -0.127 0.000 0.714 93 K HN 0.347 nan 8.250 nan 0.000 0.438 94 D N 0.136 120.416 120.400 -0.199 0.000 2.144 94 D HA -0.166 4.483 4.640 0.016 0.000 0.200 94 D C 1.787 177.965 176.300 -0.203 0.000 0.978 94 D CA 1.010 54.913 54.000 -0.162 0.000 0.833 94 D CB -0.284 40.447 40.800 -0.116 0.000 0.961 94 D HN 0.193 nan 8.370 nan 0.000 0.470 95 Y N 0.757 120.786 120.300 -0.451 0.000 2.145 95 Y HA -0.200 4.357 4.550 0.013 0.000 0.286 95 Y C 2.228 177.970 175.900 -0.263 0.000 1.145 95 Y CA 1.338 59.183 58.100 -0.426 0.000 1.148 95 Y CB -0.199 37.812 38.460 -0.749 0.000 0.981 95 Y HN -0.194 nan 8.280 nan 0.000 0.507 96 M N 0.608 120.021 119.600 -0.311 0.000 2.159 96 M HA -0.170 4.320 4.480 0.016 0.000 0.263 96 M C 1.909 178.154 176.300 -0.092 0.000 1.063 96 M CA 1.534 56.712 55.300 -0.203 0.000 1.110 96 M CB -0.403 32.097 32.600 -0.167 0.000 1.374 96 M HN 0.019 nan 8.290 nan 0.000 0.411 97 K N -0.472 119.851 120.400 -0.129 0.000 2.148 97 K HA -0.054 4.275 4.320 0.016 0.000 0.204 97 K C 2.118 178.634 176.600 -0.141 0.000 1.050 97 K CA 1.623 57.859 56.287 -0.085 0.000 0.942 97 K CB -0.649 31.801 32.500 -0.084 0.000 0.724 97 K HN 0.546 nan 8.250 nan 0.000 0.446 98 S N 0.857 116.421 115.700 -0.227 0.000 2.406 98 S HA -0.063 4.416 4.470 0.016 0.000 0.228 98 S C 1.973 176.397 174.600 -0.294 0.000 1.020 98 S CA 0.555 58.615 58.200 -0.233 0.000 0.965 98 S CB -0.164 62.892 63.200 -0.240 0.000 0.798 98 S HN 0.029 nan 8.310 nan 0.000 0.488 99 I N 2.667 122.985 120.570 -0.418 0.000 2.353 99 I HA -0.020 4.160 4.170 0.016 0.000 0.248 99 I C 2.547 178.368 176.117 -0.493 0.000 1.119 99 I CA 1.204 62.223 61.300 -0.468 0.000 1.417 99 I CB -1.210 36.463 38.000 -0.545 0.000 1.078 99 I HN 0.469 nan 8.210 nan 0.000 0.421 100 K N 1.254 121.446 120.400 -0.345 0.000 2.057 100 K HA -0.155 4.174 4.320 0.016 0.000 0.207 100 K C 2.143 178.632 176.600 -0.186 0.000 1.049 100 K CA 1.676 57.819 56.287 -0.240 0.000 0.931 100 K CB -0.381 32.137 32.500 0.030 0.000 0.714 100 K HN 0.310 nan 8.250 nan 0.000 0.440 101 G N 1.575 110.283 108.800 -0.154 0.000 2.440 101 G HA2 -0.230 3.739 3.960 0.016 0.000 0.218 101 G HA3 -0.230 3.739 3.960 0.016 0.000 0.218 101 G C 1.406 176.232 174.900 -0.124 0.000 1.154 101 G CA 0.554 45.584 45.100 -0.115 0.000 0.767 101 G HN 0.204 nan 8.290 nan 0.000 0.552 102 K N 0.263 120.566 120.400 -0.162 0.000 2.097 102 K HA 0.102 4.432 4.320 0.016 0.000 0.205 102 K C 2.520 179.034 176.600 -0.144 0.000 1.050 102 K CA 0.469 56.671 56.287 -0.141 0.000 0.938 102 K CB -0.524 31.881 32.500 -0.157 0.000 0.718 102 K HN 0.357 nan 8.250 nan 0.000 0.442 103 L N 0.894 121.995 121.223 -0.204 0.000 2.093 103 L HA -0.144 4.205 4.340 0.016 0.000 0.208 103 L C 2.201 179.006 176.870 -0.108 0.000 1.085 103 L CA 1.185 55.917 54.840 -0.181 0.000 0.755 103 L CB -0.428 41.466 42.059 -0.276 0.000 0.904 103 L HN 0.224 nan 8.230 nan 0.000 0.435 104 E N -0.147 119.996 120.200 -0.096 0.000 2.204 104 E HA -0.269 4.090 4.350 0.016 0.000 0.195 104 E C 1.992 178.562 176.600 -0.049 0.000 0.990 104 E CA 1.278 57.643 56.400 -0.058 0.000 0.821 104 E CB 0.049 29.718 29.700 -0.050 0.000 0.750 104 E HN 0.517 nan 8.360 nan 0.000 0.477 105 E N 0.799 120.965 120.200 -0.057 0.000 2.042 105 E HA -0.148 4.211 4.350 0.016 0.000 0.189 105 E C 1.875 178.451 176.600 -0.041 0.000 0.974 105 E CA 0.687 57.060 56.400 -0.044 0.000 0.806 105 E CB 0.182 29.854 29.700 -0.045 0.000 0.769 105 E HN 0.219 nan 8.360 nan 0.000 0.451 106 Q N -0.555 119.214 119.800 -0.051 0.000 2.373 106 Q HA 0.186 4.536 4.340 0.016 0.000 0.210 106 Q C 0.376 176.352 176.000 -0.040 0.000 0.913 106 Q CA 0.306 56.083 55.803 -0.043 0.000 0.911 106 Q CB 0.785 29.495 28.738 -0.046 0.000 1.040 106 Q HN -0.028 nan 8.270 nan 0.000 0.521 107 R N 0.742 121.212 120.500 -0.049 0.000 2.734 107 R HA 0.145 4.495 4.340 0.016 0.000 0.242 107 R C -2.281 173.997 176.300 -0.036 0.000 1.617 107 R CA -0.952 55.125 56.100 -0.038 0.000 1.572 107 R CB 1.077 31.353 30.300 -0.040 0.000 1.477 107 R HN 0.013 nan 8.270 nan 0.000 0.707 108 P HA -0.258 nan 4.420 nan 0.000 0.217 108 P C 0.974 178.270 177.300 -0.005 0.000 1.148 108 P CA 1.490 64.578 63.100 -0.020 0.000 0.828 108 P CB 0.382 32.072 31.700 -0.016 0.000 0.783 109 E N 0.739 120.939 120.200 -0.001 0.000 2.347 109 E HA -0.179 4.180 4.350 0.016 0.000 0.196 109 E C 1.959 178.574 176.600 0.024 0.000 1.008 109 E CA 0.850 57.256 56.400 0.011 0.000 0.852 109 E CB -0.732 28.973 29.700 0.010 0.000 0.783 109 E HN 0.149 nan 8.360 nan 0.000 0.505 110 R N 1.144 121.655 120.500 0.020 0.000 2.240 110 R HA 0.076 4.426 4.340 0.016 0.000 0.203 110 R C 2.004 178.355 176.300 0.084 0.000 1.011 110 R CA 0.644 56.771 56.100 0.045 0.000 1.007 110 R CB -0.579 29.731 30.300 0.017 0.000 0.911 110 R HN 0.044 nan 8.270 nan 0.000 0.468 111 V N 1.167 121.112 119.914 0.052 0.000 2.252 111 V HA -0.306 3.823 4.120 0.016 0.000 0.249 111 V C 2.254 178.436 176.094 0.147 0.000 1.056 111 V CA 2.299 64.655 62.300 0.093 0.000 1.022 111 V CB -0.633 31.214 31.823 0.040 0.000 0.641 111 V HN 0.329 nan 8.190 nan 0.000 0.445 112 K N 1.376 121.829 120.400 0.088 0.000 1.991 112 K HA -0.130 4.200 4.320 0.016 0.000 0.212 112 K C 0.044 176.689 176.600 0.075 0.000 1.049 112 K CA 2.208 58.537 56.287 0.069 0.000 0.932 112 K CB -1.688 30.837 32.500 0.042 0.000 0.717 112 K HN 0.435 nan 8.250 nan 0.000 0.441 113 P HA -0.149 nan 4.420 nan 0.000 0.218 113 P C 1.455 178.810 177.300 0.092 0.000 1.149 113 P CA 1.068 64.212 63.100 0.073 0.000 0.817 113 P CB -0.165 31.580 31.700 0.075 0.000 0.785 114 F N 0.835 120.794 119.950 0.015 0.000 2.075 114 F HA -0.170 4.367 4.527 0.017 0.000 0.297 114 F C 2.237 178.040 175.800 0.006 0.000 1.113 114 F CA 1.686 59.696 58.000 0.017 0.000 1.218 114 F CB -0.803 38.198 39.000 0.002 0.000 0.984 114 F HN -0.296 nan 8.300 nan 0.000 0.472 115 M N 0.054 119.625 119.600 -0.048 0.000 2.117 115 M HA -0.165 4.325 4.480 0.016 0.000 0.262 115 M C 2.177 178.376 176.300 -0.169 0.000 1.065 115 M CA 1.895 57.100 55.300 -0.159 0.000 1.114 115 M CB -1.767 30.844 32.600 0.019 0.000 1.361 115 M HN 0.151 nan 8.290 nan 0.000 0.408 116 T N 0.343 114.845 114.554 -0.086 0.000 2.746 116 T HA -0.070 4.289 4.350 0.016 0.000 0.267 116 T C 1.801 176.451 174.700 -0.084 0.000 1.039 116 T CA 1.661 63.724 62.100 -0.062 0.000 1.142 116 T CB -0.613 68.242 68.868 -0.022 0.000 0.866 116 T HN 0.599 nan 8.240 nan 0.000 0.444 117 G N 0.867 109.605 108.800 -0.104 0.000 2.408 117 G HA2 0.010 3.979 3.960 0.016 0.000 0.217 117 G HA3 0.010 3.979 3.960 0.016 0.000 0.217 117 G C 1.821 176.641 174.900 -0.134 0.000 1.150 117 G CA 0.855 45.903 45.100 -0.087 0.000 0.776 117 G HN 0.560 nan 8.290 nan 0.000 0.542 118 A N 1.317 123.943 122.820 -0.323 0.000 1.902 118 A HA 0.233 4.562 4.320 0.016 0.000 0.217 118 A C 2.828 180.314 177.584 -0.164 0.000 1.181 118 A CA 2.300 54.122 52.037 -0.358 0.000 0.623 118 A CB -0.851 17.701 19.000 -0.746 0.000 0.818 118 A HN 0.770 nan 8.150 nan 0.000 0.443 119 A N -0.461 122.274 122.820 -0.142 0.000 1.883 119 A HA -0.219 4.110 4.320 0.016 0.000 0.217 119 A C 2.063 179.641 177.584 -0.011 0.000 1.186 119 A CA 1.910 53.907 52.037 -0.066 0.000 0.624 119 A CB -0.572 18.394 19.000 -0.056 0.000 0.822 119 A HN 0.677 nan 8.150 nan 0.000 0.444 120 E N -1.073 119.123 120.200 -0.006 0.000 2.072 120 E HA -0.267 4.093 4.350 0.016 0.000 0.191 120 E C 2.194 178.849 176.600 0.091 0.000 0.985 120 E CA 1.419 57.839 56.400 0.034 0.000 0.801 120 E CB -0.096 29.613 29.700 0.015 0.000 0.750 120 E HN 0.607 nan 8.360 nan 0.000 0.452 121 Q N 0.360 120.218 119.800 0.095 0.000 2.167 121 Q HA -0.101 4.249 4.340 0.016 0.000 0.202 121 Q C 1.928 178.075 176.000 0.245 0.000 0.970 121 Q CA 1.079 56.998 55.803 0.195 0.000 0.855 121 Q CB -0.061 28.809 28.738 0.220 0.000 0.911 121 Q HN 0.312 nan 8.270 nan 0.000 0.438 122 I N 0.690 121.357 120.570 0.162 0.000 2.226 122 I HA -0.232 3.948 4.170 0.016 0.000 0.245 122 I C 2.188 178.406 176.117 0.169 0.000 1.100 122 I CA 1.478 62.876 61.300 0.164 0.000 1.374 122 I CB -1.084 36.953 38.000 0.061 0.000 1.057 122 I HN 0.361 nan 8.210 nan 0.000 0.413 123 K N 0.096 120.576 120.400 0.134 0.000 2.057 123 K HA -0.276 4.054 4.320 0.016 0.000 0.207 123 K C 2.349 179.050 176.600 0.168 0.000 1.049 123 K CA 1.742 58.103 56.287 0.124 0.000 0.931 123 K CB -0.223 32.335 32.500 0.096 0.000 0.714 123 K HN 0.309 nan 8.250 nan 0.000 0.440 124 H N 0.601 119.742 119.070 0.118 0.000 2.321 124 H HA -0.080 4.485 4.556 0.016 0.000 0.300 124 H C 1.811 177.262 175.328 0.205 0.000 1.087 124 H CA 2.012 58.142 56.048 0.136 0.000 1.319 124 H CB -0.016 29.819 29.762 0.121 0.000 1.379 124 H HN 0.129 nan 8.280 nan 0.000 0.501 125 I N 0.504 121.138 120.570 0.105 0.000 2.179 125 I HA -0.237 3.943 4.170 0.016 0.000 0.242 125 I C 2.532 178.798 176.117 0.248 0.000 1.088 125 I CA 1.066 62.455 61.300 0.148 0.000 1.357 125 I CB -1.199 36.940 38.000 0.230 0.000 1.051 125 I HN 0.360 nan 8.210 nan 0.000 0.409 126 L N 0.616 121.976 121.223 0.229 0.000 2.083 126 L HA -0.181 4.168 4.340 0.016 0.000 0.209 126 L C 2.721 179.683 176.870 0.153 0.000 1.083 126 L CA 1.371 56.331 54.840 0.199 0.000 0.752 126 L CB -0.714 41.417 42.059 0.119 0.000 0.899 126 L HN 0.190 nan 8.230 nan 0.000 0.433 127 A N -0.395 122.481 122.820 0.094 0.000 2.015 127 A HA -0.123 4.207 4.320 0.016 0.000 0.219 127 A C 1.598 179.202 177.584 0.033 0.000 1.163 127 A CA 1.350 53.422 52.037 0.059 0.000 0.646 127 A CB -0.289 18.744 19.000 0.055 0.000 0.806 127 A HN 0.492 nan 8.150 nan 0.000 0.448 128 N N -1.452 117.245 118.700 -0.005 0.000 2.338 128 N HA 0.119 4.869 4.740 0.016 0.000 0.251 128 N C 0.510 175.980 175.510 -0.066 0.000 1.199 128 N CA -0.213 52.779 53.050 -0.096 0.000 0.879 128 N CB 0.222 38.554 38.487 -0.258 0.000 1.159 128 N HN 0.397 nan 8.380 nan 0.000 0.514 129 F N 2.578 122.524 119.950 -0.007 0.000 2.085 129 F HA -0.221 4.315 4.527 0.015 0.000 0.299 129 F C 1.898 177.724 175.800 0.044 0.000 1.096 129 F CA 1.763 59.818 58.000 0.091 0.000 1.227 129 F CB 0.165 39.207 39.000 0.071 0.000 0.983 129 F HN -0.078 nan 8.300 nan 0.000 0.482 130 K N -0.141 120.245 120.400 -0.024 0.000 2.515 130 K HA -0.103 4.227 4.320 0.016 0.000 0.196 130 K C 1.255 177.685 176.600 -0.284 0.000 1.038 130 K CA 0.737 56.947 56.287 -0.129 0.000 0.967 130 K CB -0.270 32.223 32.500 -0.012 0.000 0.780 130 K HN 0.318 nan 8.250 nan 0.000 0.483 131 N N 0.008 118.418 118.700 -0.484 0.000 2.446 131 N HA -0.043 4.706 4.740 0.016 0.000 0.179 131 N C -0.179 174.936 175.510 -0.659 0.000 1.054 131 N CA 0.773 53.472 53.050 -0.584 0.000 0.905 131 N CB 0.167 38.196 38.487 -0.763 0.000 0.973 131 N HN 0.132 nan 8.380 nan 0.000 0.448 132 Y N 0.821 120.833 120.300 -0.480 0.000 2.419 132 Y HA 0.432 4.993 4.550 0.017 0.000 0.328 132 Y C 0.694 176.033 175.900 -0.934 0.000 1.162 132 Y CA -0.778 56.886 58.100 -0.727 0.000 1.174 132 Y CB 0.931 38.789 38.460 -1.003 0.000 1.228 132 Y HN -0.235 nan 8.280 nan 0.000 0.473 133 Q N 1.071 120.502 119.800 -0.615 0.000 2.301 133 Q HA 0.570 4.920 4.340 0.016 0.000 0.267 133 Q C -1.747 173.762 176.000 -0.817 0.000 1.035 133 Q CA -0.835 54.640 55.803 -0.547 0.000 0.856 133 Q CB 1.743 30.418 28.738 -0.104 0.000 1.337 133 Q HN 0.542 nan 8.270 nan 0.000 0.450 134 F N 1.205 121.025 119.950 -0.216 0.000 2.482 134 F HA 0.551 5.088 4.527 0.015 0.000 0.331 134 F C -0.722 174.860 175.800 -0.362 0.000 1.115 134 F CA -0.596 57.320 58.000 -0.140 0.000 0.955 134 F CB 1.033 40.053 39.000 0.032 0.000 1.136 134 F HN 0.348 nan 8.300 nan 0.000 0.452 135 F N 3.679 123.689 119.950 0.101 0.000 2.556 135 F HA 0.672 5.207 4.527 0.014 0.000 0.314 135 F C -0.064 175.799 175.800 0.105 0.000 1.106 135 F CA -1.191 56.853 58.000 0.074 0.000 0.911 135 F CB 1.888 40.893 39.000 0.007 0.000 1.190 135 F HN 0.302 nan 8.300 nan 0.000 0.448 136 I N -0.472 120.260 120.570 0.270 0.000 3.067 136 I HA 0.933 5.113 4.170 0.016 0.000 0.312 136 I C 0.371 176.634 176.117 0.244 0.000 1.073 136 I CA -1.173 60.261 61.300 0.224 0.000 1.016 136 I CB 1.593 39.677 38.000 0.141 0.000 1.227 136 I HN 0.627 nan 8.210 nan 0.000 0.456 137 G N 1.089 110.025 108.800 0.227 0.000 2.664 137 G HA2 0.042 4.012 3.960 0.016 0.000 0.242 137 G HA3 0.042 4.012 3.960 0.016 0.000 0.242 137 G C 0.467 175.482 174.900 0.192 0.000 1.225 137 G CA -0.026 45.207 45.100 0.223 0.000 0.849 137 G HN 0.987 nan 8.290 nan 0.000 0.581 138 E N 0.278 120.596 120.200 0.197 0.000 2.114 138 E HA -0.222 4.138 4.350 0.016 0.000 0.199 138 E C 1.890 178.562 176.600 0.120 0.000 1.008 138 E CA 1.635 58.134 56.400 0.166 0.000 0.810 138 E CB 0.008 29.805 29.700 0.162 0.000 0.739 138 E HN 0.505 nan 8.360 nan 0.000 0.456 139 N N 0.107 118.877 118.700 0.116 0.000 2.453 139 N HA -0.109 4.640 4.740 0.016 0.000 0.183 139 N C 0.305 175.867 175.510 0.086 0.000 1.041 139 N CA 1.037 54.144 53.050 0.095 0.000 0.900 139 N CB -0.111 38.438 38.487 0.103 0.000 0.961 139 N HN 0.278 nan 8.380 nan 0.000 0.443 140 M N 0.001 119.659 119.600 0.096 0.000 2.302 140 M HA -0.212 4.278 4.480 0.016 0.000 0.200 140 M C -0.309 176.034 176.300 0.071 0.000 0.366 140 M CA 0.132 55.478 55.300 0.077 0.000 0.440 140 M CB -1.674 30.957 32.600 0.052 0.000 1.475 140 M HN 0.094 nan 8.290 nan 0.000 0.905 141 N N 2.651 121.407 118.700 0.093 0.000 2.405 141 N HA 0.161 4.910 4.740 0.016 0.000 0.260 141 N C -1.114 174.465 175.510 0.116 0.000 1.152 141 N CA -1.540 51.568 53.050 0.098 0.000 0.948 141 N CB 0.915 39.467 38.487 0.107 0.000 1.111 141 N HN 0.197 nan 8.380 nan 0.000 0.485 142 P HA -0.101 nan 4.420 nan 0.000 0.223 142 P C -0.091 177.360 177.300 0.251 0.000 1.144 142 P CA 1.086 64.263 63.100 0.129 0.000 0.783 142 P CB 0.506 32.261 31.700 0.092 0.000 0.771 143 D N -0.452 120.085 120.400 0.228 0.000 2.339 143 D HA 0.097 4.746 4.640 0.016 0.000 0.217 143 D C 1.439 177.950 176.300 0.351 0.000 1.050 143 D CA 0.254 54.421 54.000 0.279 0.000 0.856 143 D CB 0.139 41.040 40.800 0.168 0.000 0.922 143 D HN 0.161 nan 8.370 nan 0.000 0.518 144 G N 0.539 109.511 108.800 0.287 0.000 2.621 144 G HA2 0.292 4.261 3.960 0.016 0.000 0.271 144 G HA3 0.292 4.261 3.960 0.016 0.000 0.271 144 G C 0.104 175.151 174.900 0.245 0.000 1.236 144 G CA -0.550 44.716 45.100 0.277 0.000 0.958 144 G HN 0.044 nan 8.290 nan 0.000 0.512 145 M N -0.124 119.579 119.600 0.172 0.000 2.243 145 M HA 0.378 4.868 4.480 0.016 0.000 0.341 145 M C -0.908 175.454 176.300 0.103 0.000 1.130 145 M CA -0.139 55.121 55.300 -0.067 0.000 1.162 145 M CB 0.916 33.646 32.600 0.216 0.000 1.497 145 M HN 0.109 nan 8.290 nan 0.000 0.456 146 V N 4.747 124.728 119.914 0.112 0.000 2.350 146 V HA 0.529 4.658 4.120 0.016 0.000 0.285 146 V C 0.102 176.277 176.094 0.134 0.000 1.014 146 V CA -0.839 61.565 62.300 0.174 0.000 0.831 146 V CB 0.854 32.776 31.823 0.165 0.000 1.000 146 V HN 0.982 nan 8.190 nan 0.000 0.433 147 A N 5.939 128.770 122.820 0.018 0.000 2.340 147 A HA 0.780 5.109 4.320 0.016 0.000 0.268 147 A C -0.750 176.676 177.584 -0.262 0.000 1.100 147 A CA -0.308 51.511 52.037 -0.364 0.000 0.803 147 A CB 0.434 18.986 19.000 -0.746 0.000 1.043 147 A HN 0.608 nan 8.150 nan 0.000 0.488 148 L N 1.608 122.552 121.223 -0.466 0.000 2.317 148 L HA 0.599 4.948 4.340 0.016 0.000 0.281 148 L C -0.352 176.264 176.870 -0.422 0.000 1.024 148 L CA -0.355 54.199 54.840 -0.478 0.000 0.810 148 L CB 1.185 42.803 42.059 -0.735 0.000 1.240 148 L HN 0.681 nan 8.230 nan 0.000 0.427 149 L N 3.382 124.411 121.223 -0.323 0.000 2.362 149 L HA 0.786 5.135 4.340 0.016 0.000 0.275 149 L C -0.975 175.648 176.870 -0.412 0.000 0.998 149 L CA 0.233 54.839 54.840 -0.389 0.000 0.820 149 L CB 1.583 43.504 42.059 -0.230 0.000 1.270 149 L HN 0.635 nan 8.230 nan 0.000 0.415 150 D N 2.016 121.950 120.400 -0.776 0.000 2.759 150 D HA 0.417 5.066 4.640 0.016 0.000 0.321 150 D C -1.750 173.984 176.300 -0.943 0.000 1.267 150 D CA -0.153 53.467 54.000 -0.634 0.000 0.933 150 D CB 1.322 41.837 40.800 -0.475 0.000 1.431 150 D HN 0.344 nan 8.370 nan 0.000 0.504 151 Y N 0.129 120.217 120.300 -0.353 0.000 2.524 151 Y HA 0.517 5.077 4.550 0.016 0.000 0.344 151 Y C 1.077 177.077 175.900 0.167 0.000 1.012 151 Y CA -0.870 57.167 58.100 -0.105 0.000 1.068 151 Y CB 1.180 39.593 38.460 -0.078 0.000 1.249 151 Y HN 0.023 nan 8.280 nan 0.000 0.468 152 R N 0.715 121.418 120.500 0.338 0.000 2.822 152 R HA 0.051 4.401 4.340 0.016 0.000 0.277 152 R C 0.975 177.371 176.300 0.159 0.000 1.102 152 R CA -0.153 56.087 56.100 0.233 0.000 1.207 152 R CB 0.350 30.733 30.300 0.137 0.000 1.139 152 R HN 0.748 nan 8.270 nan 0.000 0.557 153 E N 1.171 121.425 120.200 0.091 0.000 2.333 153 E HA -0.163 4.196 4.350 0.016 0.000 0.198 153 E C 1.027 177.654 176.600 0.046 0.000 1.007 153 E CA 1.218 57.652 56.400 0.057 0.000 0.845 153 E CB -0.183 29.535 29.700 0.030 0.000 0.766 153 E HN 0.536 nan 8.360 nan 0.000 0.507 154 D N -0.306 120.127 120.400 0.057 0.000 2.371 154 D HA -0.030 4.620 4.640 0.016 0.000 0.221 154 D C 1.440 177.760 176.300 0.035 0.000 0.986 154 D CA 0.924 54.949 54.000 0.041 0.000 0.899 154 D CB -0.368 40.458 40.800 0.044 0.000 0.902 154 D HN 0.179 nan 8.370 nan 0.000 0.530 155 G N -0.166 108.667 108.800 0.055 0.000 2.189 155 G HA2 -0.336 3.634 3.960 0.016 0.000 0.267 155 G HA3 -0.336 3.634 3.960 0.016 0.000 0.267 155 G C 0.997 175.873 174.900 -0.039 0.000 0.975 155 G CA 1.300 46.395 45.100 -0.009 0.000 0.644 155 G HN 0.987 nan 8.290 nan 0.000 0.537 156 V N -4.203 115.767 119.914 0.094 0.000 3.539 156 V HA 0.456 4.585 4.120 0.016 0.000 0.262 156 V C 0.895 177.162 176.094 0.288 0.000 1.381 156 V CA 1.097 63.471 62.300 0.122 0.000 1.060 156 V CB 0.541 32.396 31.823 0.053 0.000 0.842 156 V HN 0.243 nan 8.190 nan 0.000 0.445 157 T N 5.875 120.586 114.554 0.262 0.000 2.747 157 T HA 0.427 4.786 4.350 0.016 0.000 0.301 157 T C -2.502 172.221 174.700 0.038 0.000 0.952 157 T CA -0.721 61.471 62.100 0.153 0.000 0.983 157 T CB 1.244 70.171 68.868 0.100 0.000 0.930 157 T HN 0.460 nan 8.240 nan 0.000 0.494 158 P HA 0.303 nan 4.420 nan 0.000 0.277 158 P C -1.377 175.710 177.300 -0.356 0.000 1.240 158 P CA -0.468 62.177 63.100 -0.758 0.000 0.798 158 P CB 0.635 31.888 31.700 -0.744 0.000 0.979 159 Y N -0.762 119.273 120.300 -0.442 0.000 2.571 159 Y HA 0.742 5.301 4.550 0.016 0.000 0.341 159 Y C -1.021 174.674 175.900 -0.342 0.000 1.076 159 Y CA -1.494 56.417 58.100 -0.315 0.000 1.029 159 Y CB 1.384 39.713 38.460 -0.218 0.000 1.308 159 Y HN 0.162 nan 8.280 nan 0.000 0.461 160 M N 4.093 123.583 119.600 -0.184 0.000 2.464 160 M HA 0.590 5.080 4.480 0.016 0.000 0.308 160 M C -1.369 174.727 176.300 -0.339 0.000 1.127 160 M CA -0.671 54.409 55.300 -0.367 0.000 0.913 160 M CB 2.768 35.100 32.600 -0.447 0.000 1.689 160 M HN 0.664 nan 8.290 nan 0.000 0.445 161 I N 2.197 122.448 120.570 -0.531 0.000 2.404 161 I HA 0.526 4.705 4.170 0.016 0.000 0.293 161 I C -1.258 174.380 176.117 -0.797 0.000 0.992 161 I CA -0.385 60.636 61.300 -0.466 0.000 1.149 161 I CB 1.112 38.903 38.000 -0.349 0.000 1.315 161 I HN 0.490 nan 8.210 nan 0.000 0.446 162 F N 4.491 124.248 119.950 -0.322 0.000 2.577 162 F HA 0.509 5.044 4.527 0.014 0.000 0.318 162 F C -0.454 175.209 175.800 -0.229 0.000 1.065 162 F CA -0.715 57.163 58.000 -0.203 0.000 0.929 162 F CB 1.364 40.372 39.000 0.013 0.000 1.237 162 F HN 0.121 nan 8.300 nan 0.000 0.468 163 F N 1.931 122.099 119.950 0.363 0.000 2.390 163 F HA 0.305 4.841 4.527 0.015 0.000 0.361 163 F C 1.468 177.469 175.800 0.336 0.000 1.124 163 F CA -0.569 57.631 58.000 0.334 0.000 1.149 163 F CB 1.237 40.481 39.000 0.408 0.000 1.160 163 F HN 0.537 nan 8.300 nan 0.000 0.501 164 K N 2.058 122.704 120.400 0.411 0.000 2.044 164 K HA -0.213 4.116 4.320 0.016 0.000 0.210 164 K C 1.039 177.816 176.600 0.294 0.000 1.049 164 K CA 2.023 58.504 56.287 0.324 0.000 0.927 164 K CB 0.011 32.663 32.500 0.252 0.000 0.713 164 K HN 0.631 nan 8.250 nan 0.000 0.443 165 D N -0.933 119.648 120.400 0.301 0.000 2.371 165 D HA -0.069 4.581 4.640 0.016 0.000 0.221 165 D C 1.271 177.637 176.300 0.109 0.000 0.986 165 D CA 0.896 54.984 54.000 0.146 0.000 0.899 165 D CB 0.258 41.076 40.800 0.031 0.000 0.902 165 D HN 0.459 nan 8.370 nan 0.000 0.530 166 G N 0.155 109.116 108.800 0.268 0.000 3.233 166 G HA2 0.305 4.274 3.960 0.016 0.000 0.234 166 G HA3 0.305 4.274 3.960 0.016 0.000 0.234 166 G C 0.491 175.547 174.900 0.259 0.000 1.137 166 G CA -0.159 45.105 45.100 0.273 0.000 0.763 166 G HN 0.085 nan 8.290 nan 0.000 0.549 167 L N 0.507 121.865 121.223 0.226 0.000 2.333 167 L HA 0.599 4.949 4.340 0.016 0.000 0.269 167 L C -0.543 176.388 176.870 0.101 0.000 1.010 167 L CA -1.109 53.843 54.840 0.186 0.000 0.818 167 L CB 2.239 44.456 42.059 0.262 0.000 1.306 167 L HN 0.214 nan 8.230 nan 0.000 0.430 168 E N 1.829 122.054 120.200 0.041 0.000 2.248 168 E HA 0.601 4.961 4.350 0.016 0.000 0.267 168 E C -1.407 175.118 176.600 -0.125 0.000 0.877 168 E CA -0.838 55.550 56.400 -0.019 0.000 0.759 168 E CB 2.400 32.101 29.700 0.002 0.000 1.182 168 E HN 0.421 nan 8.360 nan 0.000 0.418 169 M N 2.102 121.586 119.600 -0.193 0.000 2.264 169 M HA 0.279 4.768 4.480 0.016 0.000 0.352 169 M C -0.309 175.844 176.300 -0.246 0.000 1.173 169 M CA -0.254 54.825 55.300 -0.367 0.000 1.075 169 M CB 1.474 33.823 32.600 -0.417 0.000 1.621 169 M HN 0.613 nan 8.290 nan 0.000 0.457 170 E N 3.694 123.735 120.200 -0.264 0.000 2.234 170 E HA 0.464 4.823 4.350 0.016 0.000 0.266 170 E C -1.550 174.970 176.600 -0.134 0.000 0.877 170 E CA -0.787 55.525 56.400 -0.148 0.000 0.758 170 E CB 1.674 31.312 29.700 -0.104 0.000 1.170 170 E HN 0.660 nan 8.360 nan 0.000 0.415 171 K N 2.256 122.618 120.400 -0.064 0.000 2.426 171 K HA 0.763 5.092 4.320 0.016 0.000 0.251 171 K C -1.310 175.365 176.600 0.124 0.000 0.941 171 K CA -0.854 55.440 56.287 0.011 0.000 0.808 171 K CB 1.989 34.466 32.500 -0.037 0.000 1.265 171 K HN 0.548 nan 8.250 nan 0.000 0.432 172 C N 0.000 119.416 119.300 0.193 0.000 2.653 172 C HA 0.000 4.470 4.460 0.016 0.000 0.325 172 C CA 0.000 59.105 59.018 0.145 0.000 1.963 172 C CB 0.000 27.770 27.740 0.051 0.000 2.134 172 C HN 0.000 nan 8.230 nan 0.000 0.568