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 2zza_1_A DATA FIRST_RESID 1 DATA SEQUENCE VIVSMIAALA NNRVIGLDNK MPWHLPAELQ LFKRATLGKP IVMGRNTFES DATA SEQUENCE IGRPLPGRLN IVLSRQTDYQ PEGVTVVATL EDAVVAAGDV EELMIIGGAT DATA SEQUENCE IYNQCLAAAD RLYLTHIELT TEGDTWFPDY EQYNWQEIEH ESYAADDKNP DATA SEQUENCE HNYRFSLLER V 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.123 176.094 0.048 0.000 1.182 1 V CA 0.000 62.322 62.300 0.036 0.000 1.235 1 V CB 0.000 31.843 31.823 0.034 0.000 1.184 2 I N 5.714 126.320 120.570 0.060 0.000 2.496 2 I HA 0.311 4.480 4.170 -0.001 0.000 0.285 2 I C -0.039 176.136 176.117 0.097 0.000 1.080 2 I CA -0.279 61.069 61.300 0.080 0.000 1.404 2 I CB 1.517 39.574 38.000 0.096 0.000 1.403 2 I HN 0.389 nan 8.210 nan 0.000 0.539 3 V N 6.529 126.509 119.914 0.109 0.000 2.334 3 V HA 0.241 4.360 4.120 -0.001 0.000 0.267 3 V C 0.109 176.312 176.094 0.182 0.000 1.040 3 V CA -0.102 62.274 62.300 0.127 0.000 0.866 3 V CB 0.796 32.687 31.823 0.113 0.000 1.019 3 V HN 0.753 nan 8.190 nan 0.000 0.468 4 S N 6.321 122.140 115.700 0.198 0.000 2.578 4 S HA 0.770 5.239 4.470 -0.001 0.000 0.301 4 S C -0.433 174.321 174.600 0.256 0.000 1.091 4 S CA -0.752 57.615 58.200 0.278 0.000 1.032 4 S CB 1.811 65.235 63.200 0.373 0.000 1.064 4 S HN 0.611 nan 8.310 nan 0.000 0.508 5 M N 2.703 122.491 119.600 0.314 0.000 2.395 5 M HA 0.551 5.030 4.480 -0.001 0.000 0.307 5 M C -1.211 175.271 176.300 0.302 0.000 1.091 5 M CA -0.424 55.080 55.300 0.340 0.000 0.919 5 M CB 2.025 34.872 32.600 0.411 0.000 1.662 5 M HN 0.611 nan 8.290 nan 0.000 0.440 6 I N 2.469 123.220 120.570 0.302 0.000 2.465 6 I HA 0.919 5.088 4.170 -0.001 0.000 0.291 6 I C -1.333 174.936 176.117 0.254 0.000 1.014 6 I CA -0.146 61.294 61.300 0.232 0.000 1.093 6 I CB 1.315 39.391 38.000 0.126 0.000 1.267 6 I HN 0.908 nan 8.210 nan 0.000 0.431 7 A N 5.320 128.146 122.820 0.010 0.000 2.610 7 A HA 0.892 5.211 4.320 -0.001 0.000 0.291 7 A C -1.732 175.750 177.584 -0.171 0.000 1.086 7 A CA -0.431 51.562 52.037 -0.074 0.000 0.677 7 A CB 1.541 20.282 19.000 -0.431 0.000 1.278 7 A HN 0.986 nan 8.150 nan 0.000 0.414 8 A N 1.261 124.051 122.820 -0.050 0.000 2.310 8 A HA 0.684 5.003 4.320 -0.001 0.000 0.304 8 A C -0.687 176.893 177.584 -0.008 0.000 1.231 8 A CA -0.382 51.619 52.037 -0.060 0.000 0.799 8 A CB -0.028 19.031 19.000 0.098 0.000 1.162 8 A HN 1.207 nan 8.150 nan 0.000 0.486 9 L N 1.661 122.751 121.223 -0.222 0.000 2.329 9 L HA 0.880 5.219 4.340 -0.001 0.000 0.279 9 L C 0.517 177.272 176.870 -0.192 0.000 1.014 9 L CA -0.818 53.959 54.840 -0.105 0.000 0.814 9 L CB 1.569 43.565 42.059 -0.106 0.000 1.257 9 L HN 0.633 nan 8.230 nan 0.000 0.424 10 A N 2.382 125.122 122.820 -0.134 0.000 2.257 10 A HA 0.447 4.766 4.320 -0.001 0.000 0.290 10 A C 0.146 177.731 177.584 0.002 0.000 1.201 10 A CA -0.690 51.235 52.037 -0.186 0.000 0.863 10 A CB 0.157 19.106 19.000 -0.084 0.000 1.256 10 A HN 0.819 nan 8.150 nan 0.000 0.506 11 N N 1.124 119.833 118.700 0.014 0.000 2.381 11 N HA 0.014 4.753 4.740 -0.001 0.000 0.241 11 N C -0.103 175.491 175.510 0.141 0.000 1.279 11 N CA 0.615 53.706 53.050 0.069 0.000 0.896 11 N CB -0.073 38.441 38.487 0.046 0.000 1.118 11 N HN 0.572 nan 8.380 nan 0.000 0.438 12 N N 0.641 119.436 118.700 0.159 0.000 2.800 12 N HA -0.231 4.509 4.740 -0.001 0.000 0.250 12 N C -0.606 175.124 175.510 0.367 0.000 1.078 12 N CA 0.824 54.010 53.050 0.227 0.000 0.804 12 N CB -0.675 37.966 38.487 0.257 0.000 1.135 12 N HN 0.680 nan 8.380 nan 0.000 0.565 13 R N -2.859 117.826 120.500 0.309 0.000 3.875 13 R HA -0.188 4.151 4.340 -0.001 0.000 0.321 13 R C -0.148 176.368 176.300 0.361 0.000 1.196 13 R CA 0.999 57.318 56.100 0.365 0.000 0.868 13 R CB -2.258 28.312 30.300 0.451 0.000 1.333 13 R HN 0.148 nan 8.270 nan 0.000 0.522 14 V N 2.116 122.173 119.914 0.237 0.000 2.763 14 V HA 0.001 4.121 4.120 -0.001 0.000 0.306 14 V C 1.864 178.028 176.094 0.115 0.000 1.059 14 V CA 1.363 63.641 62.300 -0.038 0.000 1.138 14 V CB 0.890 32.701 31.823 -0.021 0.000 0.940 14 V HN 0.403 nan 8.190 nan 0.000 0.489 15 I N 0.944 121.509 120.570 -0.008 0.000 4.655 15 I HA 0.677 4.846 4.170 -0.001 0.000 0.333 15 I C 0.598 176.609 176.117 -0.177 0.000 1.312 15 I CA 0.173 61.530 61.300 0.094 0.000 1.270 15 I CB 0.927 39.040 38.000 0.188 0.000 1.318 15 I HN 0.655 nan 8.210 nan 0.000 0.456 16 G N 1.804 110.443 108.800 -0.269 0.000 2.601 16 G HA2 0.615 4.574 3.960 -0.001 0.000 0.291 16 G HA3 0.615 4.574 3.960 -0.001 0.000 0.291 16 G C -2.450 172.263 174.900 -0.312 0.000 1.456 16 G CA -0.563 44.348 45.100 -0.316 0.000 0.804 16 G HN 0.082 nan 8.290 nan 0.000 0.499 17 L N 0.361 121.429 121.223 -0.258 0.000 2.588 17 L HA 0.602 4.941 4.340 -0.001 0.000 0.263 17 L C -0.725 176.052 176.870 -0.155 0.000 0.935 17 L CA -0.208 54.512 54.840 -0.199 0.000 0.891 17 L CB 1.844 43.801 42.059 -0.170 0.000 1.318 17 L HN 0.701 nan 8.230 nan 0.000 0.409 18 D N 3.539 123.868 120.400 -0.118 0.000 2.723 18 D HA -0.237 4.403 4.640 -0.001 0.000 0.236 18 D C 0.314 176.551 176.300 -0.106 0.000 1.138 18 D CA 1.390 55.334 54.000 -0.093 0.000 0.676 18 D CB -0.800 39.951 40.800 -0.082 0.000 1.069 18 D HN 0.908 nan 8.370 nan 0.000 0.430 19 N N -0.724 117.907 118.700 -0.114 0.000 2.735 19 N HA -0.252 4.487 4.740 -0.001 0.000 0.248 19 N C -0.839 174.582 175.510 -0.148 0.000 1.083 19 N CA 1.713 54.692 53.050 -0.118 0.000 0.703 19 N CB -0.229 38.203 38.487 -0.092 0.000 1.005 19 N HN 0.591 nan 8.380 nan 0.000 0.550 20 K N -0.872 119.417 120.400 -0.185 0.000 2.499 20 K HA 0.450 4.769 4.320 -0.001 0.000 0.277 20 K C -0.398 176.005 176.600 -0.327 0.000 1.025 20 K CA -0.931 55.220 56.287 -0.227 0.000 0.900 20 K CB 0.881 33.263 32.500 -0.197 0.000 1.494 20 K HN -0.088 nan 8.250 nan 0.000 0.442 21 M N 1.779 121.122 119.600 -0.429 0.000 2.216 21 M HA 0.225 4.705 4.480 -0.001 0.000 0.356 21 M C -1.990 173.882 176.300 -0.713 0.000 1.205 21 M CA -1.802 53.043 55.300 -0.758 0.000 1.122 21 M CB 0.354 32.420 32.600 -0.890 0.000 1.571 21 M HN 0.218 nan 8.290 nan 0.000 0.464 22 P HA 0.040 nan 4.420 nan 0.000 0.256 22 P C -1.311 175.958 177.300 -0.051 0.000 1.335 22 P CA 0.511 63.422 63.100 -0.314 0.000 0.808 22 P CB -0.180 31.442 31.700 -0.131 0.000 1.305 23 W N -2.658 118.631 121.300 -0.018 0.000 2.923 23 W HA 0.592 5.252 4.660 -0.001 0.000 0.373 23 W C -1.798 174.785 176.519 0.107 0.000 1.205 23 W CA -1.024 56.348 57.345 0.046 0.000 1.180 23 W CB 0.392 29.838 29.460 -0.023 0.000 1.477 23 W HN -0.252 nan 8.180 nan 0.000 0.581 24 H N 1.086 120.375 119.070 0.365 0.000 3.177 24 H HA 0.582 5.137 4.556 -0.002 0.000 0.314 24 H C -1.781 173.677 175.328 0.217 0.000 1.059 24 H CA -0.829 55.340 56.048 0.201 0.000 1.515 24 H CB 0.712 30.521 29.762 0.080 0.000 1.672 24 H HN 0.562 nan 8.280 nan 0.000 0.514 25 L N 8.370 129.514 121.223 -0.131 0.000 2.433 25 L HA 0.306 4.645 4.340 -0.001 0.000 0.256 25 L C -1.619 175.063 176.870 -0.315 0.000 1.063 25 L CA -1.678 53.035 54.840 -0.212 0.000 0.922 25 L CB 1.898 43.840 42.059 -0.196 0.000 1.238 25 L HN 0.518 nan 8.230 nan 0.000 0.466 26 P HA -0.269 nan 4.420 nan 0.000 0.216 26 P C 1.364 178.592 177.300 -0.119 0.000 1.153 26 P CA 1.677 64.630 63.100 -0.245 0.000 0.858 26 P CB 0.461 32.060 31.700 -0.169 0.000 0.789 27 A N 0.088 122.854 122.820 -0.090 0.000 2.019 27 A HA -0.177 4.142 4.320 -0.001 0.000 0.219 27 A C 2.397 179.920 177.584 -0.102 0.000 1.164 27 A CA 1.429 53.443 52.037 -0.039 0.000 0.644 27 A CB -1.073 17.957 19.000 0.050 0.000 0.805 27 A HN 0.113 nan 8.150 nan 0.000 0.449 28 E N 0.099 120.160 120.200 -0.233 0.000 2.158 28 E HA -0.048 4.301 4.350 -0.001 0.000 0.191 28 E C 1.922 178.441 176.600 -0.136 0.000 0.982 28 E CA 0.582 56.766 56.400 -0.359 0.000 0.823 28 E CB -0.196 29.090 29.700 -0.689 0.000 0.766 28 E HN 0.656 nan 8.360 nan 0.000 0.468 29 L N 0.783 121.955 121.223 -0.085 0.000 2.141 29 L HA -0.171 4.168 4.340 -0.001 0.000 0.209 29 L C 2.545 179.462 176.870 0.078 0.000 1.094 29 L CA 0.826 55.670 54.840 0.007 0.000 0.763 29 L CB -0.200 41.847 42.059 -0.021 0.000 0.908 29 L HN 0.067 nan 8.230 nan 0.000 0.437 30 Q N -0.324 119.484 119.800 0.013 0.000 2.230 30 Q HA -0.149 4.191 4.340 -0.001 0.000 0.202 30 Q C 2.223 178.218 176.000 -0.007 0.000 0.963 30 Q CA 1.139 56.950 55.803 0.014 0.000 0.866 30 Q CB -0.134 28.600 28.738 -0.006 0.000 0.931 30 Q HN 0.526 nan 8.270 nan 0.000 0.452 31 L N -0.295 120.906 121.223 -0.036 0.000 2.109 31 L HA -0.116 4.223 4.340 -0.001 0.000 0.207 31 L C 2.221 179.068 176.870 -0.037 0.000 1.086 31 L CA 0.874 55.660 54.840 -0.089 0.000 0.760 31 L CB -0.254 41.711 42.059 -0.156 0.000 0.910 31 L HN 0.097 nan 8.230 nan 0.000 0.437 32 F N 0.984 120.877 119.950 -0.095 0.000 2.102 32 F HA -0.256 4.269 4.527 -0.003 0.000 0.298 32 F C 2.547 178.306 175.800 -0.067 0.000 1.105 32 F CA 2.176 60.137 58.000 -0.065 0.000 1.239 32 F CB -0.253 38.724 39.000 -0.039 0.000 0.991 32 F HN -0.026 nan 8.300 nan 0.000 0.474 33 K N 0.474 120.882 120.400 0.012 0.000 2.057 33 K HA -0.251 4.068 4.320 -0.001 0.000 0.207 33 K C 2.514 179.013 176.600 -0.168 0.000 1.049 33 K CA 1.547 57.778 56.287 -0.093 0.000 0.931 33 K CB -0.355 32.167 32.500 0.037 0.000 0.714 33 K HN 0.295 nan 8.250 nan 0.000 0.440 34 R N 0.134 120.561 120.500 -0.122 0.000 2.091 34 R HA -0.118 4.221 4.340 -0.001 0.000 0.238 34 R C 1.918 178.125 176.300 -0.155 0.000 1.136 34 R CA 1.533 57.564 56.100 -0.114 0.000 0.959 34 R CB -0.292 29.952 30.300 -0.093 0.000 0.856 34 R HN 0.264 nan 8.270 nan 0.000 0.437 35 A N -0.359 122.326 122.820 -0.224 0.000 2.167 35 A HA -0.043 4.276 4.320 -0.001 0.000 0.214 35 A C 1.773 179.127 177.584 -0.384 0.000 1.151 35 A CA 1.398 53.279 52.037 -0.260 0.000 0.735 35 A CB -0.146 18.692 19.000 -0.269 0.000 0.802 35 A HN 0.634 nan 8.150 nan 0.000 0.467 36 T N -3.805 110.488 114.554 -0.435 0.000 2.955 36 T HA 0.295 4.644 4.350 -0.001 0.000 0.251 36 T C 0.455 175.010 174.700 -0.242 0.000 1.002 36 T CA -0.232 61.620 62.100 -0.413 0.000 0.970 36 T CB -0.496 67.981 68.868 -0.652 0.000 1.091 36 T HN 0.123 nan 8.240 nan 0.000 0.495 37 L N 3.177 124.285 121.223 -0.192 0.000 2.615 37 L HA 0.400 4.740 4.340 -0.001 0.000 0.284 37 L C 1.462 178.284 176.870 -0.080 0.000 1.237 37 L CA 1.803 56.578 54.840 -0.108 0.000 0.905 37 L CB -0.463 41.549 42.059 -0.079 0.000 1.149 37 L HN 0.674 nan 8.230 nan 0.000 0.499 38 G N 2.648 111.415 108.800 -0.055 0.000 2.184 38 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.264 38 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.264 38 G C 0.425 175.302 174.900 -0.038 0.000 0.975 38 G CA 0.675 45.753 45.100 -0.038 0.000 0.642 38 G HN 0.648 nan 8.290 nan 0.000 0.536 39 K N 0.361 120.726 120.400 -0.057 0.000 2.221 39 K HA 0.559 4.879 4.320 -0.001 0.000 0.243 39 K C -2.922 173.652 176.600 -0.042 0.000 0.968 39 K CA -2.274 53.982 56.287 -0.051 0.000 0.846 39 K CB 2.066 34.519 32.500 -0.078 0.000 1.141 39 K HN -0.076 nan 8.250 nan 0.000 0.434 40 P HA 0.154 nan 4.420 nan 0.000 0.281 40 P C -0.832 176.461 177.300 -0.011 0.000 1.252 40 P CA -0.262 62.831 63.100 -0.011 0.000 0.778 40 P CB 0.329 32.027 31.700 -0.002 0.000 0.895 41 I N 0.289 120.862 120.570 0.004 0.000 2.404 41 I HA 0.594 4.763 4.170 -0.001 0.000 0.293 41 I C -0.843 175.301 176.117 0.045 0.000 0.992 41 I CA -1.158 60.157 61.300 0.026 0.000 1.149 41 I CB 1.941 39.972 38.000 0.053 0.000 1.315 41 I HN -0.086 nan 8.210 nan 0.000 0.446 42 V N 7.514 127.458 119.914 0.050 0.000 2.398 42 V HA 0.592 4.711 4.120 -0.001 0.000 0.286 42 V C 0.222 176.341 176.094 0.041 0.000 1.026 42 V CA -0.420 61.904 62.300 0.040 0.000 0.868 42 V CB 1.440 33.284 31.823 0.034 0.000 0.982 42 V HN 0.926 nan 8.190 nan 0.000 0.443 43 M N 3.346 122.967 119.600 0.036 0.000 2.575 43 M HA 0.868 5.347 4.480 -0.001 0.000 0.284 43 M C -0.017 176.292 176.300 0.014 0.000 1.253 43 M CA -0.585 54.728 55.300 0.022 0.000 0.861 43 M CB 2.154 34.805 32.600 0.084 0.000 1.733 43 M HN 0.573 nan 8.290 nan 0.000 0.462 44 G N 0.605 109.393 108.800 -0.019 0.000 2.537 44 G HA2 0.301 4.260 3.960 -0.001 0.000 0.273 44 G HA3 0.301 4.260 3.960 -0.001 0.000 0.273 44 G C 0.311 175.234 174.900 0.039 0.000 1.189 44 G CA -0.615 44.476 45.100 -0.015 0.000 0.881 44 G HN 0.993 nan 8.290 nan 0.000 0.535 45 R N 0.126 120.632 120.500 0.010 0.000 2.091 45 R HA -0.140 4.199 4.340 -0.001 0.000 0.238 45 R C 2.024 178.366 176.300 0.070 0.000 1.136 45 R CA 1.774 57.892 56.100 0.029 0.000 0.959 45 R CB -0.286 29.890 30.300 -0.207 0.000 0.856 45 R HN 0.586 nan 8.270 nan 0.000 0.437 46 N N -0.136 118.562 118.700 -0.002 0.000 2.120 46 N HA -0.115 4.624 4.740 -0.001 0.000 0.188 46 N C 1.677 177.182 175.510 -0.009 0.000 1.024 46 N CA 1.987 55.028 53.050 -0.014 0.000 0.852 46 N CB -0.716 37.747 38.487 -0.040 0.000 1.003 46 N HN 0.236 nan 8.380 nan 0.000 0.424 47 T N 0.958 115.511 114.554 -0.002 0.000 2.746 47 T HA -0.093 4.256 4.350 -0.001 0.000 0.267 47 T C 1.615 176.326 174.700 0.017 0.000 1.039 47 T CA 0.638 62.727 62.100 -0.019 0.000 1.142 47 T CB -0.394 68.457 68.868 -0.028 0.000 0.866 47 T HN 0.215 nan 8.240 nan 0.000 0.444 48 F N 2.306 122.251 119.950 -0.008 0.000 2.102 48 F HA -0.088 4.436 4.527 -0.005 0.000 0.298 48 F C 2.183 177.995 175.800 0.020 0.000 1.105 48 F CA 1.380 59.394 58.000 0.023 0.000 1.239 48 F CB -0.351 38.695 39.000 0.076 0.000 0.991 48 F HN 0.192 nan 8.300 nan 0.000 0.474 49 E N -0.183 119.942 120.200 -0.125 0.000 2.204 49 E HA -0.174 4.175 4.350 -0.001 0.000 0.194 49 E C 2.350 178.811 176.600 -0.231 0.000 0.989 49 E CA 1.322 57.594 56.400 -0.213 0.000 0.824 49 E CB -0.340 29.359 29.700 -0.001 0.000 0.756 49 E HN 0.551 nan 8.360 nan 0.000 0.477 50 S N 0.884 116.477 115.700 -0.178 0.000 2.406 50 S HA -0.084 4.385 4.470 -0.001 0.000 0.228 50 S C 2.060 176.537 174.600 -0.206 0.000 1.020 50 S CA 0.476 58.574 58.200 -0.170 0.000 0.965 50 S CB -0.353 62.758 63.200 -0.149 0.000 0.798 50 S HN 0.164 nan 8.310 nan 0.000 0.488 51 I N 1.595 122.017 120.570 -0.245 0.000 2.252 51 I HA 0.064 4.233 4.170 -0.001 0.000 0.245 51 I C 2.334 178.291 176.117 -0.267 0.000 1.102 51 I CA 1.116 62.276 61.300 -0.234 0.000 1.385 51 I CB -0.867 37.014 38.000 -0.198 0.000 1.064 51 I HN 0.609 nan 8.210 nan 0.000 0.414 52 G N 1.373 109.926 108.800 -0.411 0.000 2.175 52 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.244 52 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.244 52 G C 0.347 175.058 174.900 -0.316 0.000 0.982 52 G CA 0.294 45.191 45.100 -0.340 0.000 0.641 52 G HN 0.488 nan 8.290 nan 0.000 0.527 53 R N -1.025 119.252 120.500 -0.371 0.000 3.176 53 R HA 0.330 4.669 4.340 -0.001 0.000 0.284 53 R C -3.502 172.850 176.300 0.087 0.000 0.985 53 R CA -0.692 55.348 56.100 -0.101 0.000 0.853 53 R CB -0.333 29.949 30.300 -0.031 0.000 1.309 53 R HN 0.113 nan 8.270 nan 0.000 0.528 54 P HA 0.247 nan 4.420 nan 0.000 0.271 54 P C -0.195 177.189 177.300 0.139 0.000 1.218 54 P CA -0.387 62.872 63.100 0.265 0.000 0.780 54 P CB 0.678 32.487 31.700 0.182 0.000 0.901 55 L N 4.605 125.910 121.223 0.137 0.000 2.305 55 L HA 0.319 4.658 4.340 -0.001 0.000 0.281 55 L C -1.596 175.318 176.870 0.072 0.000 1.085 55 L CA -2.158 52.745 54.840 0.105 0.000 0.813 55 L CB 0.735 42.882 42.059 0.146 0.000 1.157 55 L HN 0.253 nan 8.230 nan 0.000 0.436 56 P HA 0.027 nan 4.420 nan 0.000 0.269 56 P C 0.649 177.961 177.300 0.020 0.000 1.209 56 P CA 0.310 63.430 63.100 0.033 0.000 0.776 56 P CB 0.997 32.713 31.700 0.026 0.000 0.876 57 G N 1.585 110.392 108.800 0.011 0.000 2.153 57 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.252 57 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.252 57 G C 0.129 175.024 174.900 -0.008 0.000 0.994 57 G CA 0.124 45.223 45.100 -0.001 0.000 0.698 57 G HN 0.695 nan 8.290 nan 0.000 0.521 58 R N -1.231 119.269 120.500 0.001 0.000 2.698 58 R HA 0.592 4.931 4.340 -0.001 0.000 0.275 58 R C -0.330 175.974 176.300 0.005 0.000 1.001 58 R CA -0.988 55.109 56.100 -0.005 0.000 0.896 58 R CB 1.506 31.801 30.300 -0.008 0.000 1.218 58 R HN 0.125 nan 8.270 nan 0.000 0.462 59 L N 3.128 124.350 121.223 -0.001 0.000 2.325 59 L HA 0.292 4.631 4.340 -0.001 0.000 0.284 59 L C -0.966 175.907 176.870 0.006 0.000 1.089 59 L CA -0.271 54.568 54.840 -0.001 0.000 0.836 59 L CB 0.322 42.377 42.059 -0.006 0.000 1.184 59 L HN 0.602 nan 8.230 nan 0.000 0.444 60 N N 5.966 124.671 118.700 0.008 0.000 2.406 60 N HA 0.391 5.131 4.740 -0.001 0.000 0.251 60 N C -0.808 174.686 175.510 -0.026 0.000 1.069 60 N CA -0.010 53.050 53.050 0.017 0.000 0.947 60 N CB 1.015 39.528 38.487 0.043 0.000 1.111 60 N HN 0.449 nan 8.380 nan 0.000 0.497 61 I N 2.289 122.852 120.570 -0.012 0.000 2.355 61 I HA 0.328 4.497 4.170 -0.001 0.000 0.288 61 I C -0.614 175.488 176.117 -0.025 0.000 0.999 61 I CA -0.939 60.344 61.300 -0.028 0.000 1.163 61 I CB 1.310 39.305 38.000 -0.008 0.000 1.316 61 I HN 0.059 nan 8.210 nan 0.000 0.454 62 V N 7.366 127.244 119.914 -0.061 0.000 2.459 62 V HA 0.417 4.536 4.120 -0.001 0.000 0.295 62 V C -0.024 176.074 176.094 0.007 0.000 1.029 62 V CA -0.650 61.630 62.300 -0.032 0.000 0.874 62 V CB 2.009 33.758 31.823 -0.124 0.000 0.985 62 V HN 0.480 nan 8.190 nan 0.000 0.438 63 L N 4.017 125.250 121.223 0.017 0.000 2.276 63 L HA 0.693 5.032 4.340 -0.001 0.000 0.286 63 L C 0.169 177.038 176.870 -0.002 0.000 1.061 63 L CA 0.367 55.212 54.840 0.009 0.000 0.807 63 L CB 1.558 43.615 42.059 -0.003 0.000 1.177 63 L HN 0.756 nan 8.230 nan 0.000 0.429 64 S N 2.541 118.244 115.700 0.004 0.000 2.548 64 S HA 0.392 4.862 4.470 -0.001 0.000 0.278 64 S C 0.081 174.674 174.600 -0.011 0.000 1.150 64 S CA -0.757 57.419 58.200 -0.040 0.000 0.907 64 S CB 1.388 64.538 63.200 -0.082 0.000 1.108 64 S HN 0.692 nan 8.310 nan 0.000 0.459 65 R N 1.604 122.085 120.500 -0.032 0.000 2.317 65 R HA 0.175 4.515 4.340 -0.001 0.000 0.208 65 R C 0.498 176.795 176.300 -0.004 0.000 0.914 65 R CA 0.019 56.112 56.100 -0.012 0.000 1.060 65 R CB 0.192 30.483 30.300 -0.016 0.000 1.015 65 R HN 0.603 nan 8.270 nan 0.000 0.498 66 Q N 1.237 121.031 119.800 -0.009 0.000 2.402 66 Q HA -0.005 4.334 4.340 -0.001 0.000 0.238 66 Q C 0.768 176.811 176.000 0.072 0.000 1.126 66 Q CA 0.064 55.879 55.803 0.019 0.000 0.904 66 Q CB 1.106 29.843 28.738 -0.002 0.000 1.357 66 Q HN -0.027 nan 8.270 nan 0.000 0.491 67 T N 2.306 116.888 114.554 0.046 0.000 2.760 67 T HA -0.181 4.169 4.350 -0.001 0.000 0.269 67 T C 0.989 175.721 174.700 0.054 0.000 1.047 67 T CA 2.084 64.210 62.100 0.044 0.000 1.139 67 T CB -0.019 68.864 68.868 0.025 0.000 0.855 67 T HN 0.823 nan 8.240 nan 0.000 0.471 68 D N -0.956 119.483 120.400 0.066 0.000 2.325 68 D HA -0.024 4.615 4.640 -0.001 0.000 0.225 68 D C 0.208 176.562 176.300 0.090 0.000 1.096 68 D CA -0.477 53.557 54.000 0.057 0.000 0.844 68 D CB -0.789 40.037 40.800 0.044 0.000 0.925 68 D HN 0.477 nan 8.370 nan 0.000 0.513 69 Y N 1.713 122.003 120.300 -0.017 0.000 2.393 69 Y HA 0.341 4.892 4.550 0.001 0.000 0.338 69 Y C -0.393 175.483 175.900 -0.040 0.000 1.029 69 Y CA -0.353 57.735 58.100 -0.020 0.000 1.239 69 Y CB 0.671 39.120 38.460 -0.019 0.000 1.170 69 Y HN -0.135 nan 8.280 nan 0.000 0.515 70 Q N 7.615 127.124 119.800 -0.485 0.000 3.345 70 Q HA 0.418 4.758 4.340 -0.001 0.000 0.204 70 Q C -2.995 172.746 176.000 -0.431 0.000 0.847 70 Q CA -1.488 54.063 55.803 -0.418 0.000 0.780 70 Q CB 0.758 29.381 28.738 -0.191 0.000 1.426 70 Q HN 0.470 nan 8.270 nan 0.000 0.460 71 P HA 0.162 nan 4.420 nan 0.000 0.274 71 P C -0.727 176.455 177.300 -0.196 0.000 1.246 71 P CA -0.532 62.375 63.100 -0.321 0.000 0.795 71 P CB 0.653 32.167 31.700 -0.310 0.000 1.006 72 E N 0.220 120.378 120.200 -0.070 0.000 2.383 72 E HA 0.286 4.636 4.350 -0.001 0.000 0.264 72 E C 0.722 177.304 176.600 -0.030 0.000 1.050 72 E CA 0.218 56.591 56.400 -0.045 0.000 0.896 72 E CB -0.209 29.487 29.700 -0.007 0.000 0.982 72 E HN 0.714 nan 8.360 nan 0.000 0.424 73 G N 2.002 110.779 108.800 -0.039 0.000 2.168 73 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.257 73 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.257 73 G C -0.040 174.828 174.900 -0.053 0.000 0.997 73 G CA 0.576 45.662 45.100 -0.024 0.000 0.708 73 G HN 0.970 nan 8.290 nan 0.000 0.520 74 V N -4.379 115.455 119.914 -0.133 0.000 3.078 74 V HA 0.917 5.037 4.120 -0.001 0.000 0.311 74 V C -0.017 175.974 176.094 -0.172 0.000 1.138 74 V CA -0.426 61.762 62.300 -0.186 0.000 1.007 74 V CB 2.040 33.617 31.823 -0.410 0.000 1.045 74 V HN 0.353 nan 8.190 nan 0.000 0.432 75 T N 2.508 116.982 114.554 -0.134 0.000 2.744 75 T HA 0.629 4.979 4.350 -0.001 0.000 0.291 75 T C -0.297 174.342 174.700 -0.103 0.000 0.957 75 T CA -0.197 61.844 62.100 -0.098 0.000 1.002 75 T CB 1.155 69.988 68.868 -0.059 0.000 0.919 75 T HN 0.729 nan 8.240 nan 0.000 0.468 76 V N 5.062 124.922 119.914 -0.090 0.000 2.427 76 V HA 0.639 4.759 4.120 -0.001 0.000 0.286 76 V C 0.150 176.235 176.094 -0.016 0.000 1.034 76 V CA -0.698 61.573 62.300 -0.049 0.000 0.893 76 V CB 1.407 33.211 31.823 -0.032 0.000 0.982 76 V HN 0.774 nan 8.190 nan 0.000 0.452 77 V N 1.944 121.858 119.914 -0.000 0.000 2.823 77 V HA 0.893 5.012 4.120 -0.001 0.000 0.312 77 V C 0.522 176.623 176.094 0.011 0.000 1.072 77 V CA -0.157 62.145 62.300 0.003 0.000 0.937 77 V CB 1.777 33.599 31.823 -0.001 0.000 1.013 77 V HN 0.838 nan 8.190 nan 0.000 0.430 78 A N 2.377 125.203 122.820 0.010 0.000 2.238 78 A HA 0.554 4.873 4.320 -0.001 0.000 0.210 78 A C 1.051 178.639 177.584 0.006 0.000 1.179 78 A CA 0.951 52.994 52.037 0.009 0.000 0.827 78 A CB -0.453 18.553 19.000 0.009 0.000 0.856 78 A HN 1.602 nan 8.150 nan 0.000 0.488 79 T N -5.125 109.433 114.554 0.006 0.000 2.843 79 T HA 0.511 4.860 4.350 -0.001 0.000 0.302 79 T C 0.613 175.318 174.700 0.009 0.000 1.232 79 T CA -0.555 61.549 62.100 0.007 0.000 1.009 79 T CB 0.538 69.410 68.868 0.008 0.000 1.254 79 T HN -0.069 nan 8.240 nan 0.000 0.504 80 L N 0.474 121.704 121.223 0.012 0.000 2.141 80 L HA 0.036 4.375 4.340 -0.001 0.000 0.209 80 L C 2.901 179.782 176.870 0.018 0.000 1.094 80 L CA 1.547 56.397 54.840 0.017 0.000 0.763 80 L CB -0.432 41.641 42.059 0.023 0.000 0.908 80 L HN 0.885 nan 8.230 nan 0.000 0.437 81 E N 0.425 120.635 120.200 0.015 0.000 2.077 81 E HA -0.251 4.098 4.350 -0.001 0.000 0.193 81 E C 1.464 178.071 176.600 0.012 0.000 0.989 81 E CA 1.524 57.932 56.400 0.014 0.000 0.800 81 E CB 0.157 29.864 29.700 0.012 0.000 0.746 81 E HN 0.426 nan 8.360 nan 0.000 0.452 82 D N -0.156 120.250 120.400 0.009 0.000 2.224 82 D HA -0.063 4.576 4.640 -0.001 0.000 0.205 82 D C 1.631 177.934 176.300 0.006 0.000 0.965 82 D CA 0.978 54.982 54.000 0.006 0.000 0.852 82 D CB -0.124 40.678 40.800 0.004 0.000 0.947 82 D HN 0.272 nan 8.370 nan 0.000 0.494 83 A N 0.409 123.234 122.820 0.009 0.000 1.898 83 A HA -0.108 4.212 4.320 -0.001 0.000 0.216 83 A C 2.450 180.041 177.584 0.013 0.000 1.181 83 A CA 0.974 53.017 52.037 0.009 0.000 0.620 83 A CB -0.680 18.328 19.000 0.014 0.000 0.819 83 A HN 0.128 nan 8.150 nan 0.000 0.442 84 V N -0.231 119.693 119.914 0.017 0.000 2.295 84 V HA -0.239 3.880 4.120 -0.001 0.000 0.246 84 V C 2.592 178.694 176.094 0.014 0.000 1.049 84 V CA 2.038 64.349 62.300 0.019 0.000 1.024 84 V CB -0.822 31.014 31.823 0.022 0.000 0.648 84 V HN 0.370 nan 8.190 nan 0.000 0.447 85 V N 0.378 120.298 119.914 0.010 0.000 2.295 85 V HA -0.278 3.841 4.120 -0.001 0.000 0.246 85 V C 2.738 178.835 176.094 0.004 0.000 1.049 85 V CA 2.087 64.392 62.300 0.007 0.000 1.024 85 V CB -1.239 30.587 31.823 0.005 0.000 0.648 85 V HN 0.566 nan 8.190 nan 0.000 0.447 86 A N 0.059 122.880 122.820 0.002 0.000 1.978 86 A HA -0.167 4.152 4.320 -0.001 0.000 0.220 86 A C 2.417 180.001 177.584 -0.000 0.000 1.170 86 A CA 2.107 54.143 52.037 -0.002 0.000 0.636 86 A CB -0.792 18.204 19.000 -0.006 0.000 0.810 86 A HN 0.619 nan 8.150 nan 0.000 0.448 87 A N -1.343 121.480 122.820 0.004 0.000 1.978 87 A HA 0.342 4.661 4.320 -0.001 0.000 0.220 87 A C 1.894 179.481 177.584 0.005 0.000 1.170 87 A CA 1.867 53.907 52.037 0.006 0.000 0.636 87 A CB -1.221 17.787 19.000 0.013 0.000 0.810 87 A HN 2.252 nan 8.150 nan 0.000 0.448 88 G N -1.114 107.690 108.800 0.006 0.000 2.660 88 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.215 88 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.215 88 G C -0.351 174.554 174.900 0.008 0.000 1.345 88 G CA 0.115 45.218 45.100 0.005 0.000 0.877 88 G HN 0.569 nan 8.290 nan 0.000 0.549 89 D N 0.531 120.935 120.400 0.007 0.000 2.688 89 D HA 0.413 5.052 4.640 -0.001 0.000 0.228 89 D C 1.059 177.365 176.300 0.010 0.000 1.116 89 D CA 0.609 54.614 54.000 0.009 0.000 1.023 89 D CB -0.351 40.453 40.800 0.007 0.000 1.100 89 D HN 1.060 nan 8.370 nan 0.000 0.487 90 V N -0.886 119.035 119.914 0.012 0.000 3.093 90 V HA 0.464 4.583 4.120 -0.001 0.000 0.320 90 V C 1.294 177.400 176.094 0.020 0.000 1.093 90 V CA -0.728 61.580 62.300 0.014 0.000 1.016 90 V CB 1.949 33.778 31.823 0.011 0.000 1.096 90 V HN 0.189 nan 8.190 nan 0.000 0.452 91 E N 0.385 120.599 120.200 0.023 0.000 2.122 91 E HA 0.048 4.397 4.350 -0.001 0.000 0.190 91 E C 0.632 177.257 176.600 0.042 0.000 0.977 91 E CA 0.885 57.304 56.400 0.031 0.000 0.820 91 E CB 0.373 30.091 29.700 0.031 0.000 0.770 91 E HN 0.859 nan 8.360 nan 0.000 0.462 92 E N 0.151 120.375 120.200 0.041 0.000 2.331 92 E HA 0.333 4.682 4.350 -0.001 0.000 0.275 92 E C -1.751 174.871 176.600 0.036 0.000 0.895 92 E CA -0.666 55.767 56.400 0.054 0.000 0.753 92 E CB 1.745 31.492 29.700 0.078 0.000 1.216 92 E HN 0.155 nan 8.360 nan 0.000 0.434 93 L N 3.867 125.118 121.223 0.046 0.000 2.346 93 L HA 0.580 4.919 4.340 -0.001 0.000 0.276 93 L C -1.306 175.586 176.870 0.037 0.000 1.006 93 L CA -0.828 54.033 54.840 0.034 0.000 0.817 93 L CB 1.482 43.567 42.059 0.043 0.000 1.272 93 L HN 0.566 nan 8.230 nan 0.000 0.421 94 M N 6.261 125.865 119.600 0.006 0.000 2.072 94 M HA 0.374 4.853 4.480 -0.001 0.000 0.331 94 M C -0.676 175.660 176.300 0.060 0.000 1.004 94 M CA -0.536 54.761 55.300 -0.004 0.000 0.952 94 M CB 1.372 33.900 32.600 -0.120 0.000 1.511 94 M HN 0.431 nan 8.290 nan 0.000 0.422 95 I N 5.742 126.388 120.570 0.126 0.000 2.363 95 I HA 0.105 4.274 4.170 -0.001 0.000 0.292 95 I C 1.341 177.602 176.117 0.241 0.000 1.075 95 I CA 0.084 61.478 61.300 0.157 0.000 1.333 95 I CB 0.300 38.423 38.000 0.206 0.000 1.415 95 I HN 0.711 nan 8.210 nan 0.000 0.502 96 I N 3.417 124.097 120.570 0.184 0.000 3.861 96 I HA 0.510 4.680 4.170 -0.001 0.000 0.329 96 I C 0.819 176.980 176.117 0.075 0.000 1.321 96 I CA -0.175 61.289 61.300 0.272 0.000 1.126 96 I CB -0.133 38.081 38.000 0.357 0.000 1.018 96 I HN 0.646 nan 8.210 nan 0.000 0.407 97 G N 0.554 109.144 108.800 -0.350 0.000 2.728 97 G HA2 0.034 3.994 3.960 -0.001 0.000 0.294 97 G HA3 0.034 3.994 3.960 -0.001 0.000 0.294 97 G C -0.114 174.524 174.900 -0.436 0.000 1.342 97 G CA -0.543 43.933 45.100 -1.040 0.000 0.866 97 G HN 0.712 nan 8.290 nan 0.000 0.534 98 G N -1.866 106.705 108.800 -0.381 0.000 3.019 98 G HA2 0.764 4.724 3.960 -0.001 0.000 0.152 98 G HA3 0.764 4.724 3.960 -0.001 0.000 0.152 98 G C 1.511 176.229 174.900 -0.304 0.000 1.320 98 G CA 1.277 46.172 45.100 -0.341 0.000 1.013 98 G HN 1.976 nan 8.290 nan 0.000 0.593 99 A N -1.189 121.639 122.820 0.014 0.000 1.930 99 A HA 0.049 4.369 4.320 -0.001 0.000 0.217 99 A C 2.405 180.038 177.584 0.082 0.000 1.175 99 A CA 2.554 54.706 52.037 0.191 0.000 0.627 99 A CB -1.122 17.999 19.000 0.202 0.000 0.815 99 A HN 0.500 nan 8.150 nan 0.000 0.443 100 T N 0.411 114.973 114.554 0.013 0.000 2.665 100 T HA -0.148 4.201 4.350 -0.001 0.000 0.268 100 T C 1.757 176.447 174.700 -0.017 0.000 1.035 100 T CA 1.759 63.860 62.100 0.003 0.000 1.151 100 T CB -0.321 68.539 68.868 -0.014 0.000 0.862 100 T HN 0.339 nan 8.240 nan 0.000 0.438 101 I N -0.185 120.330 120.570 -0.093 0.000 2.286 101 I HA -0.038 4.131 4.170 -0.001 0.000 0.245 101 I C 2.111 178.222 176.117 -0.010 0.000 1.104 101 I CA 1.162 62.412 61.300 -0.084 0.000 1.397 101 I CB -1.496 36.410 38.000 -0.157 0.000 1.072 101 I HN 0.281 nan 8.210 nan 0.000 0.417 102 Y N 1.794 122.093 120.300 -0.001 0.000 2.165 102 Y HA -0.198 4.351 4.550 -0.001 0.000 0.286 102 Y C 2.464 178.305 175.900 -0.097 0.000 1.155 102 Y CA 1.174 59.224 58.100 -0.084 0.000 1.164 102 Y CB -1.507 36.790 38.460 -0.271 0.000 0.978 102 Y HN 0.328 nan 8.280 nan 0.000 0.513 103 N N -0.178 118.579 118.700 0.096 0.000 2.043 103 N HA -0.242 4.498 4.740 -0.001 0.000 0.193 103 N C 1.709 177.268 175.510 0.081 0.000 1.037 103 N CA 1.481 54.569 53.050 0.064 0.000 0.851 103 N CB -0.285 38.237 38.487 0.058 0.000 1.027 103 N HN 0.513 nan 8.380 nan 0.000 0.422 104 Q N -0.216 119.626 119.800 0.071 0.000 2.167 104 Q HA -0.020 4.319 4.340 -0.001 0.000 0.202 104 Q C 1.711 177.763 176.000 0.087 0.000 0.970 104 Q CA 0.908 56.752 55.803 0.068 0.000 0.855 104 Q CB 0.126 28.892 28.738 0.046 0.000 0.911 104 Q HN 0.504 nan 8.270 nan 0.000 0.438 105 C N -0.175 119.190 119.300 0.108 0.000 2.780 105 C HA 0.134 4.593 4.460 -0.001 0.000 0.267 105 C C 2.249 177.341 174.990 0.171 0.000 1.266 105 C CA -0.578 58.517 59.018 0.129 0.000 1.709 105 C CB -0.680 27.142 27.740 0.137 0.000 1.975 105 C HN 0.471 nan 8.230 nan 0.000 0.582 106 L N 2.835 124.175 121.223 0.196 0.000 2.021 106 L HA -0.174 4.165 4.340 -0.001 0.000 0.215 106 L C 2.548 179.592 176.870 0.290 0.000 1.074 106 L CA 2.632 57.645 54.840 0.288 0.000 0.760 106 L CB -0.791 41.448 42.059 0.301 0.000 0.889 106 L HN 0.294 nan 8.230 nan 0.000 0.433 107 A N -1.011 121.932 122.820 0.205 0.000 2.019 107 A HA -0.009 4.311 4.320 -0.001 0.000 0.219 107 A C 2.226 179.767 177.584 -0.071 0.000 1.164 107 A CA 1.665 53.700 52.037 -0.003 0.000 0.644 107 A CB -0.922 18.116 19.000 0.063 0.000 0.805 107 A HN 0.604 nan 8.150 nan 0.000 0.449 108 A N -1.111 121.729 122.820 0.033 0.000 2.308 108 A HA 0.645 4.964 4.320 -0.001 0.000 0.217 108 A C 1.195 178.823 177.584 0.074 0.000 1.216 108 A CA 0.591 52.644 52.037 0.026 0.000 0.864 108 A CB -0.570 18.456 19.000 0.044 0.000 0.902 108 A HN 0.921 nan 8.150 nan 0.000 0.499 109 A N 0.399 123.312 122.820 0.156 0.000 2.488 109 A HA 0.353 4.673 4.320 -0.001 0.000 0.249 109 A C 0.478 178.208 177.584 0.243 0.000 1.083 109 A CA 0.128 52.319 52.037 0.256 0.000 0.768 109 A CB 0.185 19.432 19.000 0.412 0.000 1.017 109 A HN 0.364 nan 8.150 nan 0.000 0.496 110 D N 1.329 121.863 120.400 0.223 0.000 2.262 110 D HA 0.066 4.705 4.640 -0.001 0.000 0.212 110 D C 0.490 176.970 176.300 0.299 0.000 0.964 110 D CA 1.037 55.146 54.000 0.181 0.000 0.875 110 D CB 0.332 41.208 40.800 0.126 0.000 0.996 110 D HN 0.617 nan 8.370 nan 0.000 0.497 111 R N -0.127 120.575 120.500 0.337 0.000 2.771 111 R HA 0.631 4.970 4.340 -0.001 0.000 0.274 111 R C -0.949 175.498 176.300 0.246 0.000 0.987 111 R CA -0.622 55.653 56.100 0.291 0.000 0.908 111 R CB 2.433 32.836 30.300 0.171 0.000 1.213 111 R HN -0.145 nan 8.270 nan 0.000 0.468 112 L N 2.610 123.849 121.223 0.027 0.000 2.376 112 L HA 0.450 4.789 4.340 -0.001 0.000 0.275 112 L C -1.294 175.494 176.870 -0.136 0.000 0.987 112 L CA -0.809 53.969 54.840 -0.104 0.000 0.828 112 L CB 1.430 43.169 42.059 -0.532 0.000 1.249 112 L HN 0.546 nan 8.230 nan 0.000 0.409 113 Y N 4.536 124.769 120.300 -0.111 0.000 2.594 113 Y HA 0.439 4.989 4.550 0.000 0.000 0.342 113 Y C -0.030 175.761 175.900 -0.182 0.000 1.010 113 Y CA -0.325 57.758 58.100 -0.028 0.000 1.270 113 Y CB 0.581 39.170 38.460 0.215 0.000 1.125 113 Y HN 0.332 nan 8.280 nan 0.000 0.513 114 L N 2.889 123.888 121.223 -0.372 0.000 2.317 114 L HA 0.593 4.933 4.340 -0.001 0.000 0.281 114 L C -0.008 176.599 176.870 -0.437 0.000 1.024 114 L CA -0.609 53.906 54.840 -0.541 0.000 0.810 114 L CB 1.804 43.340 42.059 -0.872 0.000 1.240 114 L HN 0.347 nan 8.230 nan 0.000 0.427 115 T N 0.664 115.016 114.554 -0.336 0.000 2.791 115 T HA 0.360 4.710 4.350 -0.001 0.000 0.288 115 T C -0.653 173.844 174.700 -0.338 0.000 0.999 115 T CA -0.573 61.450 62.100 -0.129 0.000 0.952 115 T CB 0.326 69.198 68.868 0.005 0.000 0.938 115 T HN 0.378 nan 8.240 nan 0.000 0.444 116 H N 2.361 121.402 119.070 -0.048 0.000 2.552 116 H HA 0.460 5.016 4.556 -0.001 0.000 0.311 116 H C 0.037 175.318 175.328 -0.079 0.000 1.071 116 H CA -0.447 55.545 56.048 -0.094 0.000 1.307 116 H CB 0.558 30.280 29.762 -0.066 0.000 1.416 116 H HN 0.483 nan 8.280 nan 0.000 0.464 117 I N 2.342 122.829 120.570 -0.139 0.000 2.331 117 I HA 0.076 4.246 4.170 -0.001 0.000 0.292 117 I C 0.524 176.545 176.117 -0.160 0.000 0.998 117 I CA -0.385 60.775 61.300 -0.235 0.000 1.267 117 I CB 1.336 38.908 38.000 -0.713 0.000 1.386 117 I HN 0.620 nan 8.210 nan 0.000 0.476 118 E N 6.866 127.029 120.200 -0.062 0.000 1.775 118 E HA 0.288 4.637 4.350 -0.001 0.000 0.266 118 E C -1.237 175.316 176.600 -0.078 0.000 1.191 118 E CA -0.149 56.231 56.400 -0.033 0.000 1.048 118 E CB 0.201 29.916 29.700 0.025 0.000 1.081 118 E HN 0.352 nan 8.360 nan 0.000 0.434 119 L N 2.161 123.306 121.223 -0.130 0.000 2.592 119 L HA 0.360 4.699 4.340 -0.001 0.000 0.258 119 L C -1.353 175.474 176.870 -0.071 0.000 0.926 119 L CA -0.236 54.514 54.840 -0.150 0.000 0.885 119 L CB 2.433 44.254 42.059 -0.396 0.000 1.380 119 L HN 0.040 nan 8.230 nan 0.000 0.415 120 T N 3.026 117.571 114.554 -0.014 0.000 2.788 120 T HA 0.665 5.014 4.350 -0.001 0.000 0.296 120 T C -0.610 174.117 174.700 0.046 0.000 1.009 120 T CA -0.212 61.906 62.100 0.030 0.000 0.949 120 T CB 0.987 69.879 68.868 0.041 0.000 0.946 120 T HN 0.739 nan 8.240 nan 0.000 0.453 121 T N 2.050 116.644 114.554 0.067 0.000 2.864 121 T HA 0.416 4.765 4.350 -0.001 0.000 0.299 121 T C -1.049 173.695 174.700 0.073 0.000 1.166 121 T CA -0.789 61.355 62.100 0.073 0.000 1.007 121 T CB 1.733 70.658 68.868 0.094 0.000 1.219 121 T HN 0.673 nan 8.240 nan 0.000 0.506 122 E N 0.738 120.969 120.200 0.053 0.000 2.392 122 E HA 0.504 4.854 4.350 -0.001 0.000 0.264 122 E C -0.121 176.456 176.600 -0.038 0.000 1.024 122 E CA -0.253 56.172 56.400 0.042 0.000 0.903 122 E CB 0.281 30.001 29.700 0.035 0.000 0.963 122 E HN 0.793 nan 8.360 nan 0.000 0.432 123 G N 2.050 110.793 108.800 -0.095 0.000 2.695 123 G HA2 0.303 4.262 3.960 -0.001 0.000 0.290 123 G HA3 0.303 4.262 3.960 -0.001 0.000 0.290 123 G C -0.962 173.620 174.900 -0.531 0.000 1.410 123 G CA -0.295 44.569 45.100 -0.392 0.000 0.844 123 G HN 0.649 nan 8.290 nan 0.000 0.478 124 D N -1.904 118.111 120.400 -0.640 0.000 2.556 124 D HA 0.194 4.833 4.640 -0.001 0.000 0.237 124 D C 0.418 176.479 176.300 -0.400 0.000 1.296 124 D CA 0.281 54.053 54.000 -0.380 0.000 0.807 124 D CB 0.410 41.150 40.800 -0.099 0.000 1.084 124 D HN 0.616 nan 8.370 nan 0.000 0.510 125 T N -3.245 110.824 114.554 -0.809 0.000 3.105 125 T HA 0.533 4.882 4.350 -0.001 0.000 0.321 125 T C -1.270 173.183 174.700 -0.411 0.000 1.135 125 T CA -0.767 61.164 62.100 -0.281 0.000 1.053 125 T CB 1.309 70.109 68.868 -0.113 0.000 1.133 125 T HN 0.126 nan 8.240 nan 0.000 0.463 126 W N 1.945 123.323 121.300 0.130 0.000 2.864 126 W HA 0.578 5.238 4.660 0.000 0.000 0.343 126 W C -0.615 176.036 176.519 0.220 0.000 1.109 126 W CA -1.517 55.931 57.345 0.172 0.000 1.192 126 W CB 2.005 31.543 29.460 0.129 0.000 1.426 126 W HN 0.676 nan 8.180 nan 0.000 0.529 127 F N 5.036 125.168 119.950 0.304 0.000 2.418 127 F HA 0.264 4.790 4.527 -0.002 0.000 0.341 127 F C -1.378 174.558 175.800 0.226 0.000 1.120 127 F CA -1.732 56.373 58.000 0.174 0.000 1.232 127 F CB 0.381 39.386 39.000 0.009 0.000 1.175 127 F HN -0.075 nan 8.300 nan 0.000 0.569 128 P HA -0.059 nan 4.420 nan 0.000 0.271 128 P C -0.957 176.429 177.300 0.144 0.000 1.233 128 P CA -0.138 62.909 63.100 -0.088 0.000 0.789 128 P CB 0.509 32.099 31.700 -0.184 0.000 0.951 129 D N 0.708 121.160 120.400 0.088 0.000 2.600 129 D HA -0.025 4.614 4.640 -0.001 0.000 0.226 129 D C 1.143 177.459 176.300 0.026 0.000 1.119 129 D CA -0.307 53.714 54.000 0.035 0.000 1.051 129 D CB -0.973 39.795 40.800 -0.054 0.000 1.106 129 D HN 0.254 nan 8.370 nan 0.000 0.491 130 Y N 0.459 120.850 120.300 0.153 0.000 2.403 130 Y HA -0.038 4.512 4.550 -0.001 0.000 0.291 130 Y C 1.399 177.510 175.900 0.351 0.000 1.143 130 Y CA 0.816 59.081 58.100 0.274 0.000 1.257 130 Y CB -0.572 37.983 38.460 0.157 0.000 0.984 130 Y HN 0.193 nan 8.280 nan 0.000 0.550 131 E N 1.062 120.983 120.200 -0.464 0.000 2.472 131 E HA -0.191 4.158 4.350 -0.001 0.000 0.200 131 E C 1.889 178.467 176.600 -0.038 0.000 1.046 131 E CA 0.828 57.086 56.400 -0.236 0.000 0.871 131 E CB -0.166 29.295 29.700 -0.399 0.000 0.806 131 E HN 0.870 nan 8.360 nan 0.000 0.533 132 Q N -0.110 119.616 119.800 -0.123 0.000 2.436 132 Q HA -0.093 4.247 4.340 -0.001 0.000 0.209 132 Q C -0.028 175.867 176.000 -0.176 0.000 0.965 132 Q CA 0.756 56.430 55.803 -0.215 0.000 0.910 132 Q CB 0.005 28.514 28.738 -0.382 0.000 0.980 132 Q HN 0.162 nan 8.270 nan 0.000 0.491 133 Y N 0.797 121.209 120.300 0.187 0.000 2.631 133 Y HA 0.397 4.946 4.550 -0.001 0.000 0.328 133 Y C -0.416 175.486 175.900 0.003 0.000 1.118 133 Y CA -2.097 56.039 58.100 0.061 0.000 1.206 133 Y CB 1.076 39.545 38.460 0.014 0.000 1.337 133 Y HN -0.037 nan 8.280 nan 0.000 0.515 134 N N 0.286 118.948 118.700 -0.064 0.000 2.419 134 N HA 0.396 5.135 4.740 -0.001 0.000 0.277 134 N C -1.776 173.524 175.510 -0.350 0.000 1.006 134 N CA -0.468 52.527 53.050 -0.092 0.000 0.923 134 N CB 0.905 39.356 38.487 -0.060 0.000 1.140 134 N HN 0.370 nan 8.380 nan 0.000 0.488 135 W N 0.567 121.939 121.300 0.118 0.000 2.962 135 W HA 0.398 5.057 4.660 -0.001 0.000 0.341 135 W C -0.769 175.790 176.519 0.068 0.000 1.155 135 W CA -0.843 56.565 57.345 0.104 0.000 1.165 135 W CB 1.137 30.689 29.460 0.154 0.000 1.435 135 W HN 0.321 nan 8.180 nan 0.000 0.546 136 Q N 0.177 120.153 119.800 0.293 0.000 2.304 136 Q HA 0.459 4.798 4.340 -0.001 0.000 0.270 136 Q C -0.942 175.145 176.000 0.145 0.000 1.035 136 Q CA -1.025 54.880 55.803 0.169 0.000 0.781 136 Q CB 2.791 31.591 28.738 0.103 0.000 1.261 136 Q HN 0.502 nan 8.270 nan 0.000 0.444 137 E N 3.292 123.553 120.200 0.101 0.000 2.324 137 E HA 0.042 4.391 4.350 -0.001 0.000 0.271 137 E C 0.084 176.718 176.600 0.056 0.000 1.028 137 E CA -0.200 56.236 56.400 0.059 0.000 0.890 137 E CB 0.621 30.348 29.700 0.045 0.000 1.004 137 E HN 0.707 nan 8.360 nan 0.000 0.431 138 I N 3.068 123.655 120.570 0.028 0.000 3.081 138 I HA 0.105 4.274 4.170 -0.001 0.000 0.274 138 I C 0.396 176.533 176.117 0.033 0.000 1.178 138 I CA 1.015 62.332 61.300 0.028 0.000 1.460 138 I CB -0.487 37.517 38.000 0.008 0.000 1.137 138 I HN 0.550 nan 8.210 nan 0.000 0.443 139 E N -0.083 120.135 120.200 0.030 0.000 2.433 139 E HA 0.509 4.858 4.350 -0.001 0.000 0.278 139 E C -1.252 175.410 176.600 0.105 0.000 0.976 139 E CA -0.612 55.820 56.400 0.054 0.000 0.793 139 E CB 2.501 32.277 29.700 0.127 0.000 1.311 139 E HN 0.275 nan 8.360 nan 0.000 0.460 140 H N -0.693 118.436 119.070 0.098 0.000 3.060 140 H HA 0.693 5.248 4.556 -0.001 0.000 0.330 140 H C -1.718 173.697 175.328 0.145 0.000 1.305 140 H CA -0.873 55.235 56.048 0.099 0.000 1.209 140 H CB 1.718 31.486 29.762 0.011 0.000 1.913 140 H HN 0.420 nan 8.280 nan 0.000 0.534 141 E N 1.376 121.781 120.200 0.342 0.000 2.347 141 E HA 0.508 4.858 4.350 -0.001 0.000 0.285 141 E C -1.524 175.114 176.600 0.064 0.000 0.925 141 E CA -0.542 55.922 56.400 0.105 0.000 0.779 141 E CB 2.298 31.997 29.700 -0.002 0.000 1.233 141 E HN 0.704 nan 8.360 nan 0.000 0.414 142 S N 2.828 118.450 115.700 -0.129 0.000 2.541 142 S HA 0.565 5.034 4.470 -0.001 0.000 0.283 142 S C -1.201 173.135 174.600 -0.439 0.000 1.196 142 S CA -0.405 57.718 58.200 -0.129 0.000 1.062 142 S CB 0.331 63.491 63.200 -0.067 0.000 1.009 142 S HN 0.390 nan 8.310 nan 0.000 0.502 143 Y N 1.049 121.149 120.300 -0.332 0.000 2.332 143 Y HA 0.530 5.080 4.550 -0.000 0.000 0.326 143 Y C 0.355 176.020 175.900 -0.391 0.000 0.978 143 Y CA -0.904 56.910 58.100 -0.477 0.000 1.205 143 Y CB 0.875 38.733 38.460 -1.003 0.000 1.131 143 Y HN 0.771 nan 8.280 nan 0.000 0.462 144 A N 2.337 125.098 122.820 -0.099 0.000 2.407 144 A HA 0.666 4.986 4.320 -0.001 0.000 0.248 144 A C 0.494 178.072 177.584 -0.010 0.000 1.082 144 A CA -0.131 51.877 52.037 -0.048 0.000 0.785 144 A CB 0.005 18.983 19.000 -0.036 0.000 1.020 144 A HN 0.904 nan 8.150 nan 0.000 0.489 145 A N 2.068 124.901 122.820 0.021 0.000 2.520 145 A HA 0.455 4.774 4.320 -0.001 0.000 0.235 145 A C 0.312 177.914 177.584 0.028 0.000 1.065 145 A CA 0.693 52.758 52.037 0.047 0.000 0.764 145 A CB -0.207 18.813 19.000 0.034 0.000 1.002 145 A HN 1.126 nan 8.150 nan 0.000 0.502 146 D N -0.526 119.895 120.400 0.035 0.000 2.958 146 D HA 0.241 4.880 4.640 -0.001 0.000 0.306 146 D C 0.521 176.831 176.300 0.016 0.000 1.226 146 D CA 0.026 54.041 54.000 0.025 0.000 1.032 146 D CB -0.234 40.587 40.800 0.035 0.000 1.400 146 D HN 0.256 nan 8.370 nan 0.000 0.587 147 D N -0.503 119.908 120.400 0.017 0.000 2.160 147 D HA -0.198 4.441 4.640 -0.001 0.000 0.189 147 D C 1.089 177.398 176.300 0.015 0.000 1.003 147 D CA 1.912 55.921 54.000 0.014 0.000 0.846 147 D CB 0.119 40.929 40.800 0.017 0.000 0.949 147 D HN 0.439 nan 8.370 nan 0.000 0.446 148 K N -0.859 119.553 120.400 0.021 0.000 2.358 148 K HA 0.195 4.515 4.320 -0.001 0.000 0.200 148 K C -0.123 176.480 176.600 0.005 0.000 1.030 148 K CA -0.136 56.162 56.287 0.019 0.000 1.097 148 K CB 0.732 33.244 32.500 0.021 0.000 0.862 148 K HN 0.061 nan 8.250 nan 0.000 0.534 149 N N 2.203 120.914 118.700 0.019 0.000 2.664 149 N HA 0.099 4.838 4.740 -0.001 0.000 0.257 149 N C -2.435 173.082 175.510 0.011 0.000 1.108 149 N CA -1.021 52.049 53.050 0.033 0.000 0.822 149 N CB 1.810 40.373 38.487 0.127 0.000 1.199 149 N HN -0.068 nan 8.380 nan 0.000 0.529 150 P HA -0.047 nan 4.420 nan 0.000 0.239 150 P C -0.650 176.436 177.300 -0.357 0.000 1.184 150 P CA 0.777 63.733 63.100 -0.240 0.000 0.760 150 P CB 0.101 31.606 31.700 -0.324 0.000 0.884 151 H N -0.808 118.308 119.070 0.077 0.000 2.717 151 H HA 0.332 4.887 4.556 -0.002 0.000 0.366 151 H C 0.406 175.819 175.328 0.142 0.000 1.132 151 H CA -0.969 55.120 56.048 0.068 0.000 1.180 151 H CB 1.042 30.804 29.762 -0.001 0.000 1.678 151 H HN -0.140 nan 8.280 nan 0.000 0.537 152 N N 1.954 120.784 118.700 0.216 0.000 2.525 152 N HA 0.112 4.852 4.740 -0.001 0.000 0.271 152 N C -0.919 174.722 175.510 0.217 0.000 1.194 152 N CA 0.071 53.203 53.050 0.136 0.000 0.964 152 N CB 0.959 39.483 38.487 0.063 0.000 1.126 152 N HN 0.563 nan 8.380 nan 0.000 0.452 153 Y N -1.897 118.450 120.300 0.079 0.000 2.609 153 Y HA 0.579 5.129 4.550 -0.001 0.000 0.336 153 Y C -0.782 175.228 175.900 0.183 0.000 1.129 153 Y CA -1.394 56.743 58.100 0.061 0.000 1.040 153 Y CB 1.380 39.822 38.460 -0.030 0.000 1.310 153 Y HN 0.418 nan 8.280 nan 0.000 0.460 154 R N 2.548 123.242 120.500 0.325 0.000 2.532 154 R HA 0.545 4.885 4.340 -0.001 0.000 0.297 154 R C -2.185 174.343 176.300 0.380 0.000 0.984 154 R CA -0.679 55.606 56.100 0.307 0.000 0.884 154 R CB 1.357 31.761 30.300 0.173 0.000 1.182 154 R HN 0.781 nan 8.270 nan 0.000 0.442 155 F N 2.973 123.114 119.950 0.317 0.000 2.384 155 F HA 0.498 5.024 4.527 -0.000 0.000 0.338 155 F C -0.642 175.268 175.800 0.183 0.000 1.103 155 F CA 0.131 58.270 58.000 0.232 0.000 1.157 155 F CB 1.699 40.873 39.000 0.291 0.000 1.167 155 F HN 0.434 nan 8.300 nan 0.000 0.529 156 S N 6.979 122.098 115.700 -0.969 0.000 2.677 156 S HA 0.552 5.022 4.470 -0.001 0.000 0.283 156 S C -1.922 172.090 174.600 -0.980 0.000 1.159 156 S CA -0.725 57.070 58.200 -0.676 0.000 1.001 156 S CB 0.923 63.993 63.200 -0.217 0.000 1.032 156 S HN 0.752 nan 8.310 nan 0.000 0.487 157 L N 6.643 127.453 121.223 -0.688 0.000 2.262 157 L HA 0.627 4.966 4.340 -0.001 0.000 0.288 157 L C -1.253 175.465 176.870 -0.254 0.000 1.035 157 L CA -0.264 54.275 54.840 -0.502 0.000 0.820 157 L CB 0.559 42.446 42.059 -0.287 0.000 1.204 157 L HN 0.697 nan 8.230 nan 0.000 0.424 158 L N 4.243 125.330 121.223 -0.226 0.000 2.322 158 L HA 0.584 4.923 4.340 -0.001 0.000 0.279 158 L C -0.095 176.871 176.870 0.161 0.000 1.036 158 L CA -0.550 54.280 54.840 -0.016 0.000 0.807 158 L CB 1.762 43.754 42.059 -0.111 0.000 1.226 158 L HN 0.576 nan 8.230 nan 0.000 0.433 159 E N 2.082 122.456 120.200 0.289 0.000 2.210 159 E HA 0.312 4.662 4.350 -0.001 0.000 0.266 159 E C -0.817 175.973 176.600 0.317 0.000 0.883 159 E CA -1.068 55.496 56.400 0.273 0.000 0.761 159 E CB 1.863 31.638 29.700 0.124 0.000 1.156 159 E HN 0.347 nan 8.360 nan 0.000 0.412 160 R N 2.339 122.935 120.500 0.160 0.000 2.623 160 R HA 0.202 4.541 4.340 -0.001 0.000 0.271 160 R C -1.115 175.045 176.300 -0.233 0.000 1.043 160 R CA 0.250 56.134 56.100 -0.360 0.000 1.083 160 R CB 0.505 30.516 30.300 -0.482 0.000 0.974 160 R HN 0.298 nan 8.270 nan 0.000 0.436 161 V N 0.000 119.722 119.914 -0.321 0.000 2.409 161 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 161 V CA 0.000 62.196 62.300 -0.174 0.000 1.235 161 V CB 0.000 31.771 31.823 -0.087 0.000 1.184 161 V HN 0.000 nan 8.190 nan 0.000 0.556