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 2fl5_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGESLKL ScTASGFSLS NYYMTWVRQA PGKGLEWVTN DATA SEQUENCE IPDETEKFYS DSVKGRFTVS RDNARNSLFN SQRVEDTATY YcARVSDFGP DATA SEQUENCE DFWGQGTLVS VTSASTKGPS VFPLAPCSRS XXTSESTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXKXTYTcNV NHKPSNTKVD KKXXVEP 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 0.000 176.548 176.600 -0.087 0.000 1.382 1 E CA 0.000 56.365 56.400 -0.058 0.000 0.976 1 E CB 0.000 29.661 29.700 -0.065 0.000 0.812 2 V N 0.957 120.746 119.914 -0.208 0.000 2.584 2 V HA 0.163 4.283 4.120 0.000 0.000 0.303 2 V C -0.042 175.950 176.094 -0.170 0.000 1.035 2 V CA 0.981 63.109 62.300 -0.286 0.000 1.172 2 V CB -0.308 30.911 31.823 -1.007 0.000 0.896 2 V HN 0.581 nan 8.190 nan 0.000 0.486 3 Q N 4.508 124.301 119.800 -0.013 0.000 2.327 3 Q HA 0.585 4.925 4.340 0.000 0.000 0.265 3 Q C -1.975 174.060 176.000 0.059 0.000 0.993 3 Q CA -0.668 55.144 55.803 0.015 0.000 0.885 3 Q CB 1.955 30.693 28.738 0.001 0.000 1.379 3 Q HN 0.724 nan 8.270 nan 0.000 0.408 4 L N 3.182 124.448 121.223 0.071 0.000 2.362 4 L HA 0.741 5.081 4.340 0.000 0.000 0.275 4 L C -0.999 175.905 176.870 0.058 0.000 0.998 4 L CA -1.039 53.837 54.840 0.059 0.000 0.820 4 L CB 2.247 44.346 42.059 0.066 0.000 1.270 4 L HN 0.378 nan 8.230 nan 0.000 0.415 5 V N 2.328 122.263 119.914 0.035 0.000 2.447 5 V HA 0.308 4.428 4.120 0.000 0.000 0.292 5 V C -0.288 175.849 176.094 0.072 0.000 1.021 5 V CA -0.714 61.620 62.300 0.057 0.000 0.850 5 V CB 1.751 33.599 31.823 0.042 0.000 1.005 5 V HN 0.689 nan 8.190 nan 0.000 0.426 6 E N 2.465 122.733 120.200 0.114 0.000 2.385 6 E HA 0.832 5.182 4.350 0.000 0.000 0.254 6 E C 0.090 176.779 176.600 0.149 0.000 1.228 6 E CA -0.080 56.427 56.400 0.178 0.000 0.956 6 E CB 1.305 31.152 29.700 0.245 0.000 1.116 6 E HN 0.939 nan 8.360 nan 0.000 0.507 7 S N -2.029 113.772 115.700 0.168 0.000 2.688 7 S HA 0.519 4.989 4.470 0.000 0.000 0.266 7 S C 0.543 175.196 174.600 0.088 0.000 1.061 7 S CA -0.465 57.802 58.200 0.110 0.000 0.844 7 S CB 0.715 63.971 63.200 0.094 0.000 1.103 7 S HN 1.088 nan 8.310 nan 0.000 0.471 8 G N -0.095 108.732 108.800 0.045 0.000 2.268 8 G HA2 0.033 3.993 3.960 0.000 0.000 0.240 8 G HA3 0.033 3.993 3.960 0.000 0.000 0.240 8 G C 0.935 175.813 174.900 -0.038 0.000 1.010 8 G CA 0.278 45.378 45.100 0.000 0.000 0.618 8 G HN 1.977 nan 8.290 nan 0.000 0.516 9 G N 0.368 109.157 108.800 -0.018 0.000 2.484 9 G HA2 0.623 4.583 3.960 0.000 0.000 0.235 9 G HA3 0.623 4.583 3.960 0.000 0.000 0.235 9 G C 0.619 175.510 174.900 -0.015 0.000 1.282 9 G CA 1.177 46.256 45.100 -0.035 0.000 0.857 9 G HN 1.633 nan 8.290 nan 0.000 0.571 10 G N -0.306 108.480 108.800 -0.022 0.000 2.510 10 G HA2 0.503 4.463 3.960 0.000 0.000 0.277 10 G HA3 0.503 4.463 3.960 0.000 0.000 0.277 10 G C -1.857 173.047 174.900 0.007 0.000 1.223 10 G CA -0.613 44.486 45.100 -0.002 0.000 0.887 10 G HN 1.083 nan 8.290 nan 0.000 0.485 11 L N 1.209 122.439 121.223 0.013 0.000 2.325 11 L HA 0.823 5.163 4.340 0.000 0.000 0.281 11 L C -0.000 176.873 176.870 0.005 0.000 1.004 11 L CA -1.056 53.798 54.840 0.024 0.000 0.823 11 L CB 1.098 43.189 42.059 0.053 0.000 1.236 11 L HN 1.147 nan 8.230 nan 0.000 0.415 12 V N 1.966 121.877 119.914 -0.005 0.000 3.182 12 V HA 0.684 4.804 4.120 0.000 0.000 0.308 12 V C -0.842 175.242 176.094 -0.017 0.000 1.240 12 V CA -0.886 61.403 62.300 -0.019 0.000 1.063 12 V CB 1.920 33.719 31.823 -0.040 0.000 1.076 12 V HN 0.776 nan 8.190 nan 0.000 0.446 13 Q N 0.622 120.408 119.800 -0.023 0.000 2.215 13 Q HA 0.539 4.879 4.340 0.000 0.000 0.256 13 Q C -2.696 173.292 176.000 -0.020 0.000 0.972 13 Q CA -2.084 53.704 55.803 -0.024 0.000 0.889 13 Q CB 1.562 30.283 28.738 -0.028 0.000 1.281 13 Q HN 0.555 nan 8.270 nan 0.000 0.456 14 P HA -0.172 nan 4.420 nan 0.000 0.264 14 P C 0.665 177.959 177.300 -0.010 0.000 1.173 14 P CA 1.674 64.769 63.100 -0.008 0.000 0.761 14 P CB 0.250 31.943 31.700 -0.012 0.000 0.794 15 G N 1.215 110.014 108.800 -0.002 0.000 2.507 15 G HA2 -0.330 3.630 3.960 0.000 0.000 0.240 15 G HA3 -0.330 3.630 3.960 0.000 0.000 0.240 15 G C 0.575 175.466 174.900 -0.015 0.000 1.119 15 G CA 0.426 45.522 45.100 -0.006 0.000 0.664 15 G HN 0.588 nan 8.290 nan 0.000 0.516 16 E N 0.667 120.854 120.200 -0.023 0.000 2.563 16 E HA 0.483 4.833 4.350 0.000 0.000 0.260 16 E C 0.411 176.981 176.600 -0.051 0.000 1.391 16 E CA 0.694 57.073 56.400 -0.036 0.000 1.079 16 E CB 0.241 29.919 29.700 -0.037 0.000 0.984 16 E HN 0.360 nan 8.360 nan 0.000 0.563 17 S N -0.467 115.191 115.700 -0.071 0.000 2.671 17 S HA 0.717 5.187 4.470 0.000 0.000 0.299 17 S C -1.528 172.989 174.600 -0.137 0.000 1.116 17 S CA -0.724 57.412 58.200 -0.107 0.000 0.912 17 S CB 1.641 64.781 63.200 -0.100 0.000 1.130 17 S HN 0.350 nan 8.310 nan 0.000 0.501 18 L N 1.677 122.780 121.223 -0.200 0.000 2.643 18 L HA 0.524 4.864 4.340 0.000 0.000 0.256 18 L C -1.798 174.901 176.870 -0.285 0.000 0.931 18 L CA -0.244 54.464 54.840 -0.220 0.000 0.895 18 L CB 1.842 43.758 42.059 -0.238 0.000 1.430 18 L HN 0.599 nan 8.230 nan 0.000 0.419 19 K N 5.251 125.515 120.400 -0.227 0.000 2.559 19 K HA 0.536 4.856 4.320 0.000 0.000 0.249 19 K C -1.422 175.077 176.600 -0.168 0.000 0.958 19 K CA -0.506 55.648 56.287 -0.223 0.000 0.901 19 K CB 0.799 33.201 32.500 -0.162 0.000 1.124 19 K HN 0.734 nan 8.250 nan 0.000 0.437 20 L N 2.231 123.295 121.223 -0.265 0.000 2.439 20 L HA 0.374 4.714 4.340 0.000 0.000 0.261 20 L C 0.563 177.485 176.870 0.087 0.000 1.153 20 L CA -0.534 54.202 54.840 -0.174 0.000 0.808 20 L CB 1.260 43.037 42.059 -0.469 0.000 1.126 20 L HN 0.686 nan 8.230 nan 0.000 0.460 21 S N 0.083 115.934 115.700 0.251 0.000 2.549 21 S HA 0.558 5.028 4.470 0.000 0.000 0.280 21 S C -1.062 173.714 174.600 0.293 0.000 1.109 21 S CA -0.861 57.538 58.200 0.331 0.000 0.905 21 S CB 1.853 65.282 63.200 0.382 0.000 1.081 21 S HN 0.741 nan 8.310 nan 0.000 0.477 22 c N 3.556 122.220 118.600 0.108 0.000 2.383 22 c HA 0.825 5.395 4.570 0.000 0.000 0.330 22 c C -0.077 173.933 174.090 -0.133 0.000 1.168 22 c CA 0.185 56.513 56.329 -0.001 0.000 1.374 22 c CB -0.115 42.308 42.510 -0.146 0.000 2.014 22 c HN 1.123 nan 8.230 nan 0.000 0.439 23 T N 3.399 117.904 114.554 -0.082 0.000 2.797 23 T HA 0.798 5.148 4.350 0.000 0.000 0.279 23 T C -0.127 174.506 174.700 -0.112 0.000 0.991 23 T CA -0.233 61.800 62.100 -0.111 0.000 0.979 23 T CB 1.604 70.436 68.868 -0.060 0.000 0.943 23 T HN 1.328 nan 8.240 nan 0.000 0.444 24 A N 2.803 125.509 122.820 -0.189 0.000 2.330 24 A HA 0.943 5.263 4.320 0.000 0.000 0.329 24 A C 0.146 177.538 177.584 -0.321 0.000 1.135 24 A CA -0.791 51.094 52.037 -0.252 0.000 0.817 24 A CB 1.260 19.996 19.000 -0.439 0.000 1.269 24 A HN 1.644 nan 8.150 nan 0.000 0.469 25 S N -0.939 114.599 115.700 -0.269 0.000 2.556 25 S HA 0.716 5.186 4.470 0.000 0.000 0.271 25 S C 0.303 174.826 174.600 -0.129 0.000 1.135 25 S CA 0.175 58.248 58.200 -0.212 0.000 0.858 25 S CB 1.221 64.357 63.200 -0.107 0.000 1.114 25 S HN 2.664 nan 8.310 nan 0.000 0.468 26 G N 0.359 109.103 108.800 -0.093 0.000 2.195 26 G HA2 -0.027 3.933 3.960 0.000 0.000 0.224 26 G HA3 -0.027 3.933 3.960 0.000 0.000 0.224 26 G C -0.215 174.763 174.900 0.129 0.000 0.990 26 G CA 0.380 45.488 45.100 0.013 0.000 0.639 26 G HN 2.068 nan 8.290 nan 0.000 0.514 27 F N -0.959 118.937 119.950 -0.089 0.000 2.741 27 F HA 0.787 5.314 4.527 0.000 0.000 0.311 27 F C -0.335 175.471 175.800 0.009 0.000 1.149 27 F CA -0.962 57.014 58.000 -0.040 0.000 0.930 27 F CB 1.078 40.015 39.000 -0.106 0.000 1.312 27 F HN 0.373 nan 8.300 nan 0.000 0.450 28 S N 2.416 118.242 115.700 0.209 0.000 2.414 28 S HA 0.225 4.695 4.470 0.000 0.000 0.290 28 S C 0.855 175.588 174.600 0.221 0.000 1.160 28 S CA -0.547 57.713 58.200 0.099 0.000 1.069 28 S CB 0.251 63.532 63.200 0.135 0.000 1.012 28 S HN 0.807 nan 8.310 nan 0.000 0.510 29 L N 6.036 127.211 121.223 -0.080 0.000 2.079 29 L HA -0.088 4.252 4.340 0.000 0.000 0.210 29 L C 2.541 179.523 176.870 0.188 0.000 1.081 29 L CA 2.507 57.384 54.840 0.062 0.000 0.752 29 L CB -0.820 41.167 42.059 -0.119 0.000 0.896 29 L HN 0.869 nan 8.230 nan 0.000 0.433 30 S N -1.262 114.490 115.700 0.086 0.000 2.500 30 S HA -0.111 4.359 4.470 0.000 0.000 0.239 30 S C 1.586 176.215 174.600 0.049 0.000 0.989 30 S CA 1.101 59.332 58.200 0.052 0.000 0.951 30 S CB -0.727 62.482 63.200 0.015 0.000 0.759 30 S HN 0.540 nan 8.310 nan 0.000 0.523 31 N N 0.245 119.001 118.700 0.094 0.000 2.412 31 N HA 0.233 4.973 4.740 0.000 0.000 0.184 31 N C -0.600 174.739 175.510 -0.285 0.000 1.101 31 N CA 0.382 53.369 53.050 -0.106 0.000 0.881 31 N CB 0.040 38.406 38.487 -0.201 0.000 0.969 31 N HN 0.514 nan 8.380 nan 0.000 0.459 32 Y N -1.388 118.972 120.300 0.101 0.000 2.659 32 Y HA 0.389 4.939 4.550 0.000 0.000 0.333 32 Y C -0.453 175.516 175.900 0.115 0.000 1.064 32 Y CA -1.063 57.100 58.100 0.105 0.000 1.141 32 Y CB 0.689 39.197 38.460 0.079 0.000 1.316 32 Y HN -0.176 nan 8.280 nan 0.000 0.509 33 Y N 1.327 121.745 120.300 0.197 0.000 2.387 33 Y HA 0.520 5.070 4.550 0.000 0.000 0.330 33 Y C -0.413 175.543 175.900 0.093 0.000 1.133 33 Y CA -0.654 57.517 58.100 0.119 0.000 1.152 33 Y CB 1.061 39.573 38.460 0.086 0.000 1.215 33 Y HN 0.329 nan 8.280 nan 0.000 0.466 34 M N 2.276 122.018 119.600 0.236 0.000 2.662 34 M HA 0.450 4.930 4.480 0.000 0.000 0.310 34 M C -0.385 175.977 176.300 0.104 0.000 1.204 34 M CA -0.648 54.705 55.300 0.089 0.000 0.891 34 M CB 1.673 34.276 32.600 0.004 0.000 1.732 34 M HN 0.638 nan 8.290 nan 0.000 0.467 35 T N -0.099 114.425 114.554 -0.049 0.000 2.864 35 T HA 0.738 5.088 4.350 0.000 0.000 0.299 35 T C -2.358 172.225 174.700 -0.195 0.000 1.166 35 T CA -0.332 61.788 62.100 0.034 0.000 1.007 35 T CB 1.176 70.137 68.868 0.155 0.000 1.219 35 T HN 0.575 nan 8.240 nan 0.000 0.506 36 W N 1.940 123.265 121.300 0.042 0.000 2.683 36 W HA 0.692 5.352 4.660 0.000 0.000 0.329 36 W C -1.155 175.390 176.519 0.044 0.000 1.037 36 W CA -0.571 56.821 57.345 0.078 0.000 1.232 36 W CB 2.074 31.616 29.460 0.137 0.000 1.390 36 W HN 0.480 nan 8.180 nan 0.000 0.465 37 V N 4.607 124.722 119.914 0.335 0.000 2.588 37 V HA 0.598 4.718 4.120 0.000 0.000 0.304 37 V C -0.094 176.214 176.094 0.356 0.000 1.042 37 V CA -1.251 61.245 62.300 0.327 0.000 0.877 37 V CB 1.578 33.647 31.823 0.410 0.000 0.996 37 V HN 0.582 nan 8.190 nan 0.000 0.425 38 R N 3.393 123.971 120.500 0.130 0.000 2.873 38 R HA 0.851 5.191 4.340 0.000 0.000 0.264 38 R C -0.920 175.403 176.300 0.039 0.000 1.026 38 R CA -0.909 55.114 56.100 -0.128 0.000 1.002 38 R CB 2.181 32.047 30.300 -0.723 0.000 1.174 38 R HN 0.685 nan 8.270 nan 0.000 0.488 39 Q N 1.707 121.507 119.800 0.001 0.000 2.275 39 Q HA 0.452 4.792 4.340 0.000 0.000 0.258 39 Q C -1.680 174.339 176.000 0.030 0.000 0.960 39 Q CA -0.617 55.233 55.803 0.079 0.000 0.801 39 Q CB 2.207 31.076 28.738 0.219 0.000 1.302 39 Q HN 0.858 nan 8.270 nan 0.000 0.433 40 A N 4.926 127.764 122.820 0.030 0.000 2.425 40 A HA 0.511 4.831 4.320 0.000 0.000 0.249 40 A C -2.289 175.323 177.584 0.046 0.000 1.084 40 A CA -1.197 50.862 52.037 0.036 0.000 0.781 40 A CB -0.136 18.885 19.000 0.035 0.000 1.019 40 A HN 0.638 nan 8.150 nan 0.000 0.490 41 P HA 0.094 nan 4.420 nan 0.000 0.257 41 P C 1.004 178.332 177.300 0.047 0.000 1.162 41 P CA 2.311 65.442 63.100 0.052 0.000 0.762 41 P CB 0.264 31.996 31.700 0.053 0.000 0.753 42 G N 1.630 110.460 108.800 0.050 0.000 2.168 42 G HA2 -0.240 3.720 3.960 0.000 0.000 0.257 42 G HA3 -0.240 3.720 3.960 0.000 0.000 0.257 42 G C 0.180 175.103 174.900 0.038 0.000 0.997 42 G CA 0.087 45.213 45.100 0.043 0.000 0.708 42 G HN 0.492 nan 8.290 nan 0.000 0.520 43 K N -0.382 120.044 120.400 0.042 0.000 2.331 43 K HA 0.711 5.031 4.320 0.000 0.000 0.238 43 K C 1.041 177.667 176.600 0.044 0.000 1.058 43 K CA -0.231 56.079 56.287 0.039 0.000 0.871 43 K CB 0.727 33.250 32.500 0.038 0.000 1.292 43 K HN 0.319 nan 8.250 nan 0.000 0.470 44 G N 0.225 109.050 108.800 0.043 0.000 2.631 44 G HA2 0.320 4.280 3.960 0.000 0.000 0.271 44 G HA3 0.320 4.280 3.960 0.000 0.000 0.271 44 G C -0.273 174.671 174.900 0.072 0.000 1.302 44 G CA -0.614 44.513 45.100 0.046 0.000 1.002 44 G HN 0.297 nan 8.290 nan 0.000 0.519 45 L N -0.005 121.268 121.223 0.084 0.000 2.292 45 L HA 0.409 4.749 4.340 0.000 0.000 0.284 45 L C 0.322 177.292 176.870 0.167 0.000 1.065 45 L CA -0.294 54.632 54.840 0.145 0.000 0.806 45 L CB 1.381 43.530 42.059 0.151 0.000 1.175 45 L HN 0.611 nan 8.230 nan 0.000 0.431 46 E N 2.774 123.082 120.200 0.180 0.000 2.210 46 E HA 0.158 4.508 4.350 0.000 0.000 0.266 46 E C -1.486 175.255 176.600 0.235 0.000 0.883 46 E CA -0.844 55.662 56.400 0.177 0.000 0.761 46 E CB 1.512 31.272 29.700 0.099 0.000 1.156 46 E HN 0.483 nan 8.360 nan 0.000 0.412 47 W N 5.478 126.842 121.300 0.107 0.000 2.238 47 W HA 0.257 4.917 4.660 0.000 0.000 0.321 47 W C -0.509 176.088 176.519 0.130 0.000 1.293 47 W CA -0.160 57.255 57.345 0.116 0.000 1.204 47 W CB 1.048 30.556 29.460 0.081 0.000 1.167 47 W HN 0.402 nan 8.180 nan 0.000 0.553 48 V N 3.125 122.545 119.914 -0.823 0.000 2.939 48 V HA 0.268 4.388 4.120 0.000 0.000 0.228 48 V C 0.694 176.021 176.094 -1.278 0.000 1.162 48 V CA 1.362 63.232 62.300 -0.718 0.000 1.222 48 V CB 0.101 31.877 31.823 -0.079 0.000 1.053 48 V HN 0.666 nan 8.190 nan 0.000 0.504 49 T N -1.266 112.774 114.554 -0.858 0.000 2.841 49 T HA 0.638 4.988 4.350 0.000 0.000 0.296 49 T C -1.307 173.523 174.700 0.217 0.000 1.166 49 T CA -0.724 61.107 62.100 -0.448 0.000 1.007 49 T CB 2.494 71.193 68.868 -0.282 0.000 1.253 49 T HN 0.154 nan 8.240 nan 0.000 0.511 50 N N -0.459 118.487 118.700 0.410 0.000 2.235 50 N HA 0.797 5.537 4.740 0.000 0.000 0.293 50 N C -1.176 174.554 175.510 0.365 0.000 1.083 50 N CA -0.742 52.614 53.050 0.509 0.000 0.801 50 N CB 2.373 41.243 38.487 0.640 0.000 1.559 50 N HN 0.914 nan 8.380 nan 0.000 0.472 51 I N 1.091 121.852 120.570 0.319 0.000 3.722 51 I HA 0.625 4.795 4.170 0.000 0.000 0.285 51 I C -1.806 174.203 176.117 -0.180 0.000 1.140 51 I CA -2.209 59.153 61.300 0.104 0.000 1.178 51 I CB 2.650 40.690 38.000 0.067 0.000 1.359 51 I HN 0.357 nan 8.210 nan 0.000 0.456 52 P HA 0.082 nan 4.420 nan 0.000 0.221 52 P C 0.040 177.264 177.300 -0.126 0.000 1.152 52 P CA 0.923 63.895 63.100 -0.213 0.000 0.851 52 P CB 0.004 31.622 31.700 -0.136 0.000 0.833 53 D N -0.521 119.804 120.400 -0.125 0.000 2.328 53 D HA -0.027 4.613 4.640 0.000 0.000 0.226 53 D C 0.752 177.018 176.300 -0.057 0.000 1.066 53 D CA -0.203 53.757 54.000 -0.065 0.000 0.861 53 D CB -0.670 40.104 40.800 -0.044 0.000 0.912 53 D HN 0.131 nan 8.370 nan 0.000 0.521 54 E N -1.189 118.959 120.200 -0.086 0.000 3.370 54 E HA -0.305 4.045 4.350 0.000 0.000 0.291 54 E C 0.664 177.238 176.600 -0.044 0.000 0.916 54 E CA 1.197 57.564 56.400 -0.055 0.000 0.981 54 E CB -1.497 28.196 29.700 -0.010 0.000 1.498 54 E HN 0.561 nan 8.360 nan 0.000 0.452 55 T N -2.522 112.001 114.554 -0.051 0.000 3.085 55 T HA 0.039 4.389 4.350 0.000 0.000 0.263 55 T C 0.533 175.203 174.700 -0.050 0.000 1.127 55 T CA 0.835 62.917 62.100 -0.031 0.000 1.103 55 T CB 0.089 68.950 68.868 -0.013 0.000 0.921 55 T HN 0.242 nan 8.240 nan 0.000 0.510 56 E N 0.244 120.392 120.200 -0.086 0.000 2.292 56 E HA 0.548 4.898 4.350 0.000 0.000 0.272 56 E C -1.342 175.108 176.600 -0.251 0.000 0.881 56 E CA -0.857 55.425 56.400 -0.196 0.000 0.754 56 E CB 2.220 31.849 29.700 -0.118 0.000 1.201 56 E HN 0.215 nan 8.360 nan 0.000 0.425 57 K N 2.379 122.535 120.400 -0.407 0.000 2.507 57 K HA 0.462 4.782 4.320 0.000 0.000 0.251 57 K C -1.443 174.885 176.600 -0.453 0.000 0.943 57 K CA -0.591 55.523 56.287 -0.288 0.000 0.794 57 K CB 1.454 33.947 32.500 -0.012 0.000 1.188 57 K HN 0.259 nan 8.250 nan 0.000 0.428 58 F N 2.176 122.107 119.950 -0.031 0.000 2.482 58 F HA 0.469 4.996 4.527 0.000 0.000 0.331 58 F C -0.531 175.197 175.800 -0.120 0.000 1.115 58 F CA -0.661 57.427 58.000 0.147 0.000 0.955 58 F CB 1.105 40.324 39.000 0.365 0.000 1.136 58 F HN 0.348 nan 8.300 nan 0.000 0.452 59 Y N -0.339 120.167 120.300 0.343 0.000 2.536 59 Y HA 0.504 5.054 4.550 0.000 0.000 0.347 59 Y C 0.097 176.002 175.900 0.008 0.000 1.000 59 Y CA -1.684 56.419 58.100 0.005 0.000 1.051 59 Y CB 1.734 40.198 38.460 0.006 0.000 1.259 59 Y HN 0.545 nan 8.280 nan 0.000 0.468 60 S N 0.187 115.817 115.700 -0.117 0.000 2.576 60 S HA 0.079 4.549 4.470 0.000 0.000 0.276 60 S C 0.457 175.101 174.600 0.073 0.000 1.339 60 S CA -0.580 57.651 58.200 0.052 0.000 1.039 60 S CB 0.877 64.029 63.200 -0.080 0.000 0.902 60 S HN 0.685 nan 8.310 nan 0.000 0.516 61 D N 2.048 122.514 120.400 0.110 0.000 2.133 61 D HA -0.160 4.480 4.640 0.000 0.000 0.192 61 D C 2.048 178.340 176.300 -0.015 0.000 1.001 61 D CA 1.887 55.922 54.000 0.058 0.000 0.844 61 D CB -0.718 40.120 40.800 0.063 0.000 0.944 61 D HN 0.666 nan 8.370 nan 0.000 0.447 62 S N -0.041 115.639 115.700 -0.033 0.000 2.407 62 S HA -0.185 4.285 4.470 0.000 0.000 0.235 62 S C 1.910 176.390 174.600 -0.199 0.000 1.036 62 S CA 2.009 60.155 58.200 -0.089 0.000 1.013 62 S CB -0.043 63.110 63.200 -0.078 0.000 0.820 62 S HN 0.242 nan 8.310 nan 0.000 0.476 63 V N -1.817 117.934 119.914 -0.271 0.000 3.645 63 V HA 0.474 4.594 4.120 0.000 0.000 0.275 63 V C 0.607 176.530 176.094 -0.285 0.000 1.356 63 V CA -0.199 61.797 62.300 -0.506 0.000 1.051 63 V CB -0.647 30.599 31.823 -0.962 0.000 0.828 63 V HN 0.270 nan 8.190 nan 0.000 0.441 64 K N 1.442 121.760 120.400 -0.136 0.000 2.466 64 K HA 0.385 4.705 4.320 0.000 0.000 0.278 64 K C 1.285 177.782 176.600 -0.173 0.000 1.048 64 K CA 1.478 57.676 56.287 -0.148 0.000 1.088 64 K CB -0.003 32.484 32.500 -0.023 0.000 0.884 64 K HN 0.746 nan 8.250 nan 0.000 0.478 65 G N 4.093 112.742 108.800 -0.253 0.000 2.349 65 G HA2 -0.280 3.680 3.960 0.000 0.000 0.213 65 G HA3 -0.280 3.680 3.960 0.000 0.000 0.213 65 G C 0.974 175.818 174.900 -0.094 0.000 1.044 65 G CA 0.228 45.235 45.100 -0.154 0.000 0.633 65 G HN 0.641 nan 8.290 nan 0.000 0.506 66 R N -0.712 119.767 120.500 -0.036 0.000 2.146 66 R HA 0.390 4.730 4.340 0.000 0.000 0.206 66 R C 0.380 176.855 176.300 0.292 0.000 1.049 66 R CA 0.452 56.618 56.100 0.109 0.000 1.029 66 R CB 0.120 30.509 30.300 0.150 0.000 0.949 66 R HN 0.267 nan 8.270 nan 0.000 0.471 67 F N 1.594 121.478 119.950 -0.109 0.000 2.399 67 F HA 0.315 4.842 4.527 0.000 0.000 0.334 67 F C 0.488 176.259 175.800 -0.048 0.000 1.097 67 F CA -1.226 56.744 58.000 -0.050 0.000 1.076 67 F CB 1.654 40.680 39.000 0.043 0.000 1.162 67 F HN -0.124 nan 8.300 nan 0.000 0.495 68 T N 0.078 114.772 114.554 0.233 0.000 2.928 68 T HA 0.671 5.021 4.350 0.000 0.000 0.296 68 T C -0.873 174.005 174.700 0.298 0.000 1.000 68 T CA -0.857 61.419 62.100 0.294 0.000 0.989 68 T CB 0.800 69.722 68.868 0.089 0.000 1.005 68 T HN 0.304 nan 8.240 nan 0.000 0.442 69 V N 2.049 122.199 119.914 0.394 0.000 2.743 69 V HA 0.890 5.010 4.120 0.000 0.000 0.301 69 V C 0.366 176.586 176.094 0.210 0.000 1.057 69 V CA -0.740 61.697 62.300 0.228 0.000 1.006 69 V CB 0.975 32.886 31.823 0.147 0.000 1.024 69 V HN 1.274 nan 8.190 nan 0.000 0.473 70 S N 2.714 118.557 115.700 0.239 0.000 2.565 70 S HA 0.854 5.324 4.470 0.000 0.000 0.269 70 S C -0.931 173.834 174.600 0.274 0.000 1.153 70 S CA -1.281 57.058 58.200 0.233 0.000 0.835 70 S CB 2.461 65.798 63.200 0.228 0.000 1.122 70 S HN 1.057 nan 8.310 nan 0.000 0.462 71 R N -0.120 120.506 120.500 0.210 0.000 2.831 71 R HA 0.792 5.132 4.340 0.000 0.000 0.266 71 R C -1.959 174.440 176.300 0.166 0.000 1.051 71 R CA -0.844 55.343 56.100 0.145 0.000 0.943 71 R CB 1.165 31.498 30.300 0.055 0.000 1.228 71 R HN 0.580 nan 8.270 nan 0.000 0.467 72 D N 0.095 120.558 120.400 0.104 0.000 2.823 72 D HA 0.140 4.780 4.640 0.000 0.000 0.255 72 D C -0.317 176.001 176.300 0.030 0.000 1.257 72 D CA -0.345 53.719 54.000 0.107 0.000 0.803 72 D CB 0.420 41.349 40.800 0.216 0.000 1.384 72 D HN 0.550 nan 8.370 nan 0.000 0.541 73 N N 0.737 119.443 118.700 0.011 0.000 2.322 73 N HA -0.212 4.528 4.740 0.000 0.000 0.189 73 N C 1.599 177.096 175.510 -0.022 0.000 1.012 73 N CA 1.214 54.256 53.050 -0.014 0.000 0.880 73 N CB 0.170 38.655 38.487 -0.004 0.000 0.967 73 N HN 0.463 nan 8.380 nan 0.000 0.439 74 A N 1.412 124.230 122.820 -0.003 0.000 1.873 74 A HA -0.034 4.286 4.320 0.000 0.000 0.215 74 A C 1.951 179.527 177.584 -0.012 0.000 1.186 74 A CA 0.921 52.956 52.037 -0.004 0.000 0.616 74 A CB -0.172 18.834 19.000 0.010 0.000 0.823 74 A HN 0.211 nan 8.150 nan 0.000 0.442 75 R N -0.522 119.980 120.500 0.003 0.000 2.480 75 R HA 0.123 4.463 4.340 0.000 0.000 0.277 75 R C -0.488 175.784 176.300 -0.047 0.000 1.008 75 R CA -0.051 56.049 56.100 0.000 0.000 1.090 75 R CB -0.297 30.038 30.300 0.058 0.000 1.234 75 R HN 0.488 nan 8.270 nan 0.000 0.549 76 N N 1.183 119.831 118.700 -0.087 0.000 2.689 76 N HA -0.179 4.561 4.740 0.000 0.000 0.263 76 N C -1.434 173.968 175.510 -0.178 0.000 0.987 76 N CA 1.042 53.995 53.050 -0.162 0.000 0.782 76 N CB -0.536 37.817 38.487 -0.223 0.000 0.903 76 N HN 0.145 nan 8.380 nan 0.000 0.547 77 S N -0.112 115.477 115.700 -0.185 0.000 2.547 77 S HA 0.672 5.142 4.470 0.000 0.000 0.281 77 S C -0.742 173.547 174.600 -0.520 0.000 1.118 77 S CA -0.789 57.185 58.200 -0.377 0.000 0.947 77 S CB 2.414 65.359 63.200 -0.426 0.000 1.053 77 S HN 0.296 nan 8.310 nan 0.000 0.482 78 L N 2.548 123.432 121.223 -0.565 0.000 2.330 78 L HA 0.841 5.181 4.340 0.000 0.000 0.271 78 L C -1.878 174.709 176.870 -0.472 0.000 1.013 78 L CA -0.304 54.360 54.840 -0.293 0.000 0.816 78 L CB 0.918 42.934 42.059 -0.071 0.000 1.287 78 L HN 0.614 nan 8.230 nan 0.000 0.435 79 F N 1.977 122.118 119.950 0.317 0.000 2.591 79 F HA 0.438 4.965 4.527 0.000 0.000 0.309 79 F C -0.466 175.364 175.800 0.050 0.000 1.098 79 F CA -0.803 57.308 58.000 0.185 0.000 0.937 79 F CB 1.822 40.860 39.000 0.064 0.000 1.250 79 F HN 0.428 nan 8.300 nan 0.000 0.447 80 N N 1.141 119.786 118.700 -0.092 0.000 2.576 80 N HA 0.345 5.085 4.740 0.000 0.000 0.269 80 N C -1.398 173.853 175.510 -0.432 0.000 1.058 80 N CA -0.048 52.715 53.050 -0.479 0.000 0.860 80 N CB 1.458 39.105 38.487 -1.400 0.000 1.249 80 N HN 0.506 nan 8.380 nan 0.000 0.525 81 S N 2.273 117.807 115.700 -0.278 0.000 2.578 81 S HA 0.614 5.084 4.470 0.000 0.000 0.283 81 S C -0.878 173.455 174.600 -0.445 0.000 1.195 81 S CA -0.236 57.783 58.200 -0.301 0.000 1.050 81 S CB 0.804 63.905 63.200 -0.164 0.000 1.012 81 S HN 0.597 nan 8.310 nan 0.000 0.511 82 Q N 1.370 121.199 119.800 0.048 0.000 2.353 82 Q HA 0.512 4.852 4.340 0.000 0.000 0.275 82 Q C -1.453 174.580 176.000 0.056 0.000 1.029 82 Q CA -0.450 55.394 55.803 0.068 0.000 0.848 82 Q CB 1.755 30.505 28.738 0.021 0.000 1.390 82 Q HN 0.743 nan 8.270 nan 0.000 0.401 83 R N 0.528 121.073 120.500 0.074 0.000 2.888 83 R HA 0.508 4.848 4.340 0.000 0.000 0.266 83 R C 0.833 177.162 176.300 0.049 0.000 1.020 83 R CA -0.539 55.588 56.100 0.045 0.000 0.963 83 R CB 1.181 31.503 30.300 0.036 0.000 1.197 83 R HN 0.483 nan 8.270 nan 0.000 0.481 84 V N -0.374 119.557 119.914 0.027 0.000 2.295 84 V HA -0.224 3.896 4.120 0.000 0.000 0.246 84 V C 1.895 178.015 176.094 0.043 0.000 1.049 84 V CA 1.665 63.980 62.300 0.024 0.000 1.024 84 V CB -0.739 31.086 31.823 0.002 0.000 0.648 84 V HN 0.841 nan 8.190 nan 0.000 0.447 85 E N 0.889 121.112 120.200 0.038 0.000 2.331 85 E HA -0.259 4.091 4.350 0.000 0.000 0.199 85 E C 1.292 177.939 176.600 0.079 0.000 1.008 85 E CA 1.501 57.927 56.400 0.043 0.000 0.843 85 E CB -0.738 28.976 29.700 0.023 0.000 0.761 85 E HN 0.641 nan 8.360 nan 0.000 0.507 86 D N 1.276 121.750 120.400 0.123 0.000 2.355 86 D HA -0.009 4.631 4.640 0.000 0.000 0.218 86 D C 0.007 176.486 176.300 0.298 0.000 1.004 86 D CA 0.438 54.583 54.000 0.241 0.000 0.880 86 D CB -0.071 40.925 40.800 0.327 0.000 0.911 86 D HN 0.067 nan 8.370 nan 0.000 0.528 87 T N 1.412 116.075 114.554 0.182 0.000 2.853 87 T HA 0.463 4.813 4.350 0.000 0.000 0.298 87 T C 0.338 175.134 174.700 0.159 0.000 0.978 87 T CA 0.049 62.253 62.100 0.173 0.000 1.152 87 T CB 1.039 69.966 68.868 0.097 0.000 0.914 87 T HN 0.200 nan 8.240 nan 0.000 0.539 88 A N 3.132 126.075 122.820 0.204 0.000 2.343 88 A HA 0.580 4.900 4.320 0.000 0.000 0.296 88 A C -0.576 177.074 177.584 0.110 0.000 1.020 88 A CA -1.023 51.066 52.037 0.087 0.000 0.579 88 A CB 0.407 19.383 19.000 -0.040 0.000 1.441 88 A HN 0.549 nan 8.150 nan 0.000 0.552 89 T N 1.281 115.815 114.554 -0.033 0.000 2.767 89 T HA 0.576 4.927 4.350 0.000 0.000 0.284 89 T C -1.337 173.230 174.700 -0.221 0.000 0.973 89 T CA 0.413 62.464 62.100 -0.082 0.000 0.996 89 T CB 0.018 68.740 68.868 -0.243 0.000 0.927 89 T HN 0.337 nan 8.240 nan 0.000 0.456 90 Y N 2.874 123.142 120.300 -0.053 0.000 2.383 90 Y HA 0.383 4.933 4.550 0.000 0.000 0.344 90 Y C -0.226 175.814 175.900 0.233 0.000 0.986 90 Y CA -0.968 57.233 58.100 0.169 0.000 1.175 90 Y CB 0.269 38.860 38.460 0.218 0.000 1.152 90 Y HN 0.556 nan 8.280 nan 0.000 0.511 91 Y N 2.223 122.797 120.300 0.456 0.000 2.342 91 Y HA 0.482 5.032 4.550 0.000 0.000 0.334 91 Y C 0.269 176.203 175.900 0.056 0.000 1.067 91 Y CA -1.406 56.888 58.100 0.323 0.000 1.128 91 Y CB 1.110 39.845 38.460 0.458 0.000 1.200 91 Y HN 0.667 nan 8.280 nan 0.000 0.464 92 c N 1.221 119.710 118.600 -0.185 0.000 2.382 92 c HA 1.022 5.592 4.570 0.000 0.000 0.327 92 c C -0.075 173.770 174.090 -0.409 0.000 1.250 92 c CA -0.764 55.063 56.329 -0.835 0.000 1.707 92 c CB 0.047 41.655 42.510 -1.502 0.000 2.272 92 c HN 1.017 nan 8.230 nan 0.000 0.506 93 A N 3.199 125.730 122.820 -0.482 0.000 2.527 93 A HA 0.860 5.180 4.320 0.000 0.000 0.293 93 A C -0.701 176.678 177.584 -0.342 0.000 1.117 93 A CA -0.799 50.960 52.037 -0.462 0.000 0.723 93 A CB 1.184 19.583 19.000 -1.001 0.000 1.313 93 A HN 1.015 nan 8.150 nan 0.000 0.411 94 R N 0.849 121.181 120.500 -0.281 0.000 2.308 94 R HA 0.502 4.842 4.340 0.000 0.000 0.305 94 R C -1.099 175.072 176.300 -0.216 0.000 1.053 94 R CA -0.276 55.672 56.100 -0.254 0.000 0.957 94 R CB 0.662 30.664 30.300 -0.496 0.000 1.022 94 R HN 0.500 nan 8.270 nan 0.000 0.461 95 V N 4.894 124.759 119.914 -0.080 0.000 2.455 95 V HA 0.043 4.163 4.120 0.000 0.000 0.273 95 V C 0.806 176.890 176.094 -0.017 0.000 1.045 95 V CA -0.319 61.953 62.300 -0.048 0.000 0.976 95 V CB 0.989 32.836 31.823 0.040 0.000 0.993 95 V HN 1.017 nan 8.190 nan 0.000 0.475 96 S N 3.253 118.905 115.700 -0.080 0.000 2.592 96 S HA 0.019 4.489 4.470 0.000 0.000 0.256 96 S C 0.603 175.092 174.600 -0.185 0.000 1.369 96 S CA 0.427 58.519 58.200 -0.180 0.000 0.984 96 S CB 0.505 63.629 63.200 -0.127 0.000 0.919 96 S HN 0.925 nan 8.310 nan 0.000 0.576 97 D N -1.036 119.109 120.400 -0.426 0.000 2.469 97 D HA 0.189 4.829 4.640 0.000 0.000 0.215 97 D C -0.057 176.155 176.300 -0.146 0.000 1.154 97 D CA -0.387 53.469 54.000 -0.241 0.000 0.832 97 D CB -0.407 40.263 40.800 -0.217 0.000 1.008 97 D HN 0.412 nan 8.370 nan 0.000 0.506 98 F N -1.247 118.688 119.950 -0.024 0.000 2.594 98 F HA 0.758 5.285 4.527 0.000 0.000 0.335 98 F C 1.642 177.409 175.800 -0.055 0.000 1.058 98 F CA -1.223 56.756 58.000 -0.035 0.000 0.981 98 F CB 0.563 39.548 39.000 -0.025 0.000 1.289 98 F HN -0.021 nan 8.300 nan 0.000 0.490 99 G N 0.374 109.283 108.800 0.182 0.000 4.297 99 G HA2 -0.290 3.670 3.960 0.000 0.000 0.359 99 G HA3 -0.290 3.670 3.960 0.000 0.000 0.359 99 G C -1.907 173.006 174.900 0.023 0.000 1.454 99 G CA 0.467 45.590 45.100 0.038 0.000 1.272 99 G HN 0.813 nan 8.290 nan 0.000 0.797 100 P HA 0.409 nan 4.420 nan 0.000 0.278 100 P C -0.253 177.001 177.300 -0.076 0.000 1.266 100 P CA 0.745 63.730 63.100 -0.192 0.000 0.807 100 P CB 1.153 32.507 31.700 -0.576 0.000 1.094 101 D N -1.375 118.932 120.400 -0.155 0.000 2.531 101 D HA 0.111 4.751 4.640 0.000 0.000 0.263 101 D C -0.288 175.770 176.300 -0.404 0.000 1.057 101 D CA 0.484 54.335 54.000 -0.248 0.000 0.909 101 D CB -0.365 40.241 40.800 -0.323 0.000 1.236 101 D HN 0.205 nan 8.370 nan 0.000 0.494 102 F N 0.240 120.144 119.950 -0.077 0.000 2.477 102 F HA 0.507 5.034 4.527 0.000 0.000 0.335 102 F C -0.963 174.839 175.800 0.003 0.000 1.130 102 F CA -1.123 56.880 58.000 0.004 0.000 0.948 102 F CB 1.424 40.341 39.000 -0.139 0.000 1.154 102 F HN -0.204 nan 8.300 nan 0.000 0.439 103 W N 1.703 123.038 121.300 0.057 0.000 2.570 103 W HA 0.706 5.366 4.660 0.000 0.000 0.337 103 W C 0.441 176.999 176.519 0.064 0.000 1.067 103 W CA -1.249 56.099 57.345 0.006 0.000 1.229 103 W CB 1.149 30.543 29.460 -0.111 0.000 1.355 103 W HN 0.652 nan 8.180 nan 0.000 0.555 104 G N 0.323 109.311 108.800 0.313 0.000 2.580 104 G HA2 0.180 4.140 3.960 0.000 0.000 0.278 104 G HA3 0.180 4.140 3.960 0.000 0.000 0.278 104 G C 0.208 175.327 174.900 0.365 0.000 1.212 104 G CA -0.495 44.757 45.100 0.254 0.000 0.939 104 G HN 0.606 nan 8.290 nan 0.000 0.513 105 Q N -0.533 119.437 119.800 0.284 0.000 2.435 105 Q HA 0.235 4.575 4.340 0.000 0.000 0.207 105 Q C 1.259 177.475 176.000 0.360 0.000 0.956 105 Q CA 0.638 56.632 55.803 0.319 0.000 0.917 105 Q CB 0.092 28.945 28.738 0.192 0.000 0.997 105 Q HN 1.004 nan 8.270 nan 0.000 0.497 106 G N 0.479 109.443 108.800 0.274 0.000 2.699 106 G HA2 -0.188 3.772 3.960 0.000 0.000 0.686 106 G HA3 -0.188 3.772 3.960 0.000 0.000 0.686 106 G C -0.776 174.156 174.900 0.053 0.000 1.301 106 G CA -0.314 44.807 45.100 0.035 0.000 0.816 106 G HN 0.062 nan 8.290 nan 0.000 0.595 107 T N -0.132 114.468 114.554 0.077 0.000 2.881 107 T HA 0.564 4.914 4.350 0.000 0.000 0.290 107 T C -0.292 174.465 174.700 0.096 0.000 1.000 107 T CA -0.374 61.786 62.100 0.099 0.000 0.978 107 T CB 1.170 70.122 68.868 0.140 0.000 0.997 107 T HN 1.566 nan 8.240 nan 0.000 0.443 108 L N 6.275 127.540 121.223 0.069 0.000 2.331 108 L HA 0.660 5.000 4.340 0.000 0.000 0.278 108 L C -0.902 176.022 176.870 0.090 0.000 1.106 108 L CA 0.108 54.998 54.840 0.084 0.000 0.824 108 L CB 0.902 42.999 42.059 0.063 0.000 1.142 108 L HN 0.467 nan 8.230 nan 0.000 0.443 109 V N 5.160 125.158 119.914 0.140 0.000 2.349 109 V HA 0.461 4.581 4.120 0.000 0.000 0.284 109 V C -0.071 176.087 176.094 0.108 0.000 1.014 109 V CA -0.372 61.980 62.300 0.087 0.000 0.826 109 V CB 1.210 33.042 31.823 0.016 0.000 1.009 109 V HN 0.916 nan 8.190 nan 0.000 0.431 110 S N 3.587 119.329 115.700 0.070 0.000 2.565 110 S HA 0.776 5.247 4.470 0.000 0.000 0.290 110 S C -0.402 174.227 174.600 0.048 0.000 1.150 110 S CA -0.621 57.623 58.200 0.074 0.000 1.058 110 S CB 2.084 65.336 63.200 0.087 0.000 1.032 110 S HN 0.431 nan 8.310 nan 0.000 0.510 111 V N 3.006 122.946 119.914 0.043 0.000 2.614 111 V HA 0.534 4.654 4.120 0.000 0.000 0.281 111 V C -0.468 175.625 176.094 -0.001 0.000 1.031 111 V CA -0.424 61.888 62.300 0.019 0.000 0.899 111 V CB 1.246 33.087 31.823 0.028 0.000 1.037 111 V HN 1.134 nan 8.190 nan 0.000 0.456 112 T N 0.391 114.932 114.554 -0.023 0.000 2.762 112 T HA 0.449 4.799 4.350 0.000 0.000 0.301 112 T C 0.219 174.863 174.700 -0.094 0.000 1.299 112 T CA -0.369 61.689 62.100 -0.070 0.000 1.005 112 T CB 2.057 70.855 68.868 -0.116 0.000 1.377 112 T HN 0.108 nan 8.240 nan 0.000 0.504 113 S N -0.208 115.413 115.700 -0.131 0.000 2.559 113 S HA 0.523 4.994 4.470 0.000 0.000 0.226 113 S C 1.054 175.525 174.600 -0.215 0.000 1.000 113 S CA -0.042 58.082 58.200 -0.126 0.000 0.948 113 S CB -0.010 63.137 63.200 -0.089 0.000 0.870 113 S HN 1.108 nan 8.310 nan 0.000 0.497 114 A N 1.797 124.394 122.820 -0.372 0.000 2.573 114 A HA 0.295 4.616 4.320 0.000 0.000 0.250 114 A C 0.989 178.184 177.584 -0.649 0.000 1.049 114 A CA 0.322 51.932 52.037 -0.712 0.000 0.767 114 A CB 0.049 18.181 19.000 -1.447 0.000 0.965 114 A HN 0.344 nan 8.150 nan 0.000 0.514 115 S N 1.232 116.729 115.700 -0.339 0.000 2.836 115 S HA 0.338 4.808 4.470 0.000 0.000 0.164 115 S C 0.547 175.242 174.600 0.158 0.000 0.714 115 S CA 0.713 58.871 58.200 -0.071 0.000 0.906 115 S CB 0.321 63.515 63.200 -0.010 0.000 0.702 115 S HN 0.776 nan 8.310 nan 0.000 0.571 116 T N 1.918 116.586 114.554 0.190 0.000 3.816 116 T HA 0.291 4.641 4.350 0.000 0.000 0.232 116 T C -0.571 174.281 174.700 0.254 0.000 1.125 116 T CA -0.412 61.871 62.100 0.304 0.000 1.609 116 T CB 0.496 69.470 68.868 0.177 0.000 0.805 116 T HN 0.164 nan 8.240 nan 0.000 0.647 117 K N 1.065 121.640 120.400 0.291 0.000 2.230 117 K HA 0.543 4.863 4.320 0.000 0.000 0.253 117 K C 0.675 177.491 176.600 0.360 0.000 1.008 117 K CA -0.176 56.262 56.287 0.251 0.000 0.910 117 K CB 0.511 33.136 32.500 0.209 0.000 0.994 117 K HN 0.459 nan 8.250 nan 0.000 0.495 118 G N 2.044 111.005 108.800 0.269 0.000 2.461 118 G HA2 0.422 4.382 3.960 0.000 0.000 0.329 118 G HA3 0.422 4.382 3.960 0.000 0.000 0.329 118 G C -2.607 172.441 174.900 0.247 0.000 1.170 118 G CA -1.361 43.929 45.100 0.317 0.000 0.935 118 G HN 0.493 nan 8.290 nan 0.000 0.492 119 P HA 0.271 nan 4.420 nan 0.000 0.284 119 P C -0.418 176.864 177.300 -0.030 0.000 1.253 119 P CA -0.248 62.879 63.100 0.045 0.000 0.800 119 P CB 1.691 33.273 31.700 -0.197 0.000 0.961 120 S N 1.051 116.721 115.700 -0.049 0.000 2.541 120 S HA 0.427 4.897 4.470 0.000 0.000 0.283 120 S C -0.100 174.247 174.600 -0.421 0.000 1.196 120 S CA -0.561 57.479 58.200 -0.267 0.000 1.062 120 S CB 0.801 63.862 63.200 -0.233 0.000 1.009 120 S HN 0.235 nan 8.310 nan 0.000 0.502 121 V N 4.126 123.676 119.914 -0.605 0.000 2.409 121 V HA 0.490 4.610 4.120 0.000 0.000 0.290 121 V C -1.204 174.568 176.094 -0.536 0.000 1.017 121 V CA -0.562 61.481 62.300 -0.429 0.000 0.841 121 V CB 0.481 32.154 31.823 -0.251 0.000 1.003 121 V HN 0.731 nan 8.190 nan 0.000 0.426 122 F N 6.003 125.958 119.950 0.008 0.000 2.492 122 F HA 0.657 5.184 4.527 0.000 0.000 0.327 122 F C -2.026 173.787 175.800 0.022 0.000 1.079 122 F CA -2.826 55.182 58.000 0.014 0.000 0.967 122 F CB 1.771 40.782 39.000 0.018 0.000 1.169 122 F HN 0.268 nan 8.300 nan 0.000 0.472 123 P HA 0.219 nan 4.420 nan 0.000 0.276 123 P C -1.058 176.324 177.300 0.137 0.000 1.230 123 P CA -0.058 63.132 63.100 0.150 0.000 0.776 123 P CB 1.309 33.084 31.700 0.126 0.000 0.888 124 L N 2.968 124.268 121.223 0.128 0.000 2.301 124 L HA 0.669 5.009 4.340 0.000 0.000 0.278 124 L C 0.214 177.124 176.870 0.067 0.000 1.022 124 L CA -0.425 54.467 54.840 0.087 0.000 0.854 124 L CB 1.168 43.276 42.059 0.082 0.000 1.226 124 L HN 0.459 nan 8.230 nan 0.000 0.429 125 A N 4.837 127.685 122.820 0.045 0.000 2.515 125 A HA 0.934 5.254 4.320 0.000 0.000 0.298 125 A C -2.602 174.990 177.584 0.013 0.000 1.059 125 A CA -0.979 51.075 52.037 0.029 0.000 0.698 125 A CB 1.496 20.524 19.000 0.046 0.000 1.289 125 A HN 0.454 nan 8.150 nan 0.000 0.404 126 P HA 0.413 nan 4.420 nan 0.000 0.276 126 P C 0.585 177.886 177.300 0.002 0.000 1.261 126 P CA -0.455 62.643 63.100 -0.003 0.000 0.800 126 P CB 0.699 32.393 31.700 -0.010 0.000 1.066 127 C N 0.124 119.423 119.300 -0.001 0.000 6.923 127 C HA -0.024 4.436 4.460 0.000 0.000 0.287 127 C C 2.588 177.580 174.990 0.004 0.000 1.219 127 C CA 1.285 60.304 59.018 0.001 0.000 1.955 127 C CB -1.268 26.471 27.740 -0.002 0.000 1.921 127 C HN 0.703 nan 8.230 nan 0.000 0.357 128 S N -1.787 113.914 115.700 0.002 0.000 2.631 128 S HA 0.091 4.561 4.470 0.000 0.000 0.246 128 S C 1.696 176.297 174.600 0.001 0.000 1.068 128 S CA -0.328 57.874 58.200 0.003 0.000 0.995 128 S CB -0.152 63.050 63.200 0.003 0.000 0.944 128 S HN 0.496 nan 8.310 nan 0.000 0.529 129 R N 2.070 122.569 120.500 -0.002 0.000 2.064 129 R HA 0.097 4.437 4.340 0.000 0.000 0.228 129 R C 0.753 177.050 176.300 -0.005 0.000 1.144 129 R CA 1.251 57.349 56.100 -0.003 0.000 0.932 129 R CB -0.395 29.902 30.300 -0.005 0.000 0.833 129 R HN 0.260 nan 8.270 nan 0.000 0.429 134 S N 1.284 116.984 115.700 0.000 0.000 2.667 134 S HA 0.423 4.893 4.470 0.000 0.000 0.251 134 S C 0.093 174.692 174.600 -0.001 0.000 1.075 134 S CA -0.472 57.729 58.200 0.001 0.000 1.130 134 S CB 0.076 63.277 63.200 0.002 0.000 0.795 134 S HN 0.427 nan 8.310 nan 0.000 0.462 135 E N 0.851 121.048 120.200 -0.004 0.000 2.285 135 E HA 0.366 4.716 4.350 0.000 0.000 0.254 135 E C 0.624 177.221 176.600 -0.005 0.000 1.011 135 E CA -0.236 56.160 56.400 -0.006 0.000 0.873 135 E CB 1.241 30.934 29.700 -0.011 0.000 1.229 135 E HN 0.406 nan 8.360 nan 0.000 0.422 136 S N -1.130 114.567 115.700 -0.006 0.000 2.501 136 S HA 0.029 4.499 4.470 0.000 0.000 0.220 136 S C 0.570 175.164 174.600 -0.009 0.000 0.997 136 S CA 0.128 58.326 58.200 -0.004 0.000 0.919 136 S CB 0.275 63.474 63.200 -0.003 0.000 0.778 136 S HN 0.359 nan 8.310 nan 0.000 0.523 137 T N 1.564 116.107 114.554 -0.019 0.000 3.424 137 T HA 0.626 4.976 4.350 0.000 0.000 0.293 137 T C -0.179 174.493 174.700 -0.047 0.000 0.788 137 T CA -0.283 61.797 62.100 -0.034 0.000 1.337 137 T CB 0.798 69.647 68.868 -0.032 0.000 0.948 137 T HN 0.497 nan 8.240 nan 0.000 0.534 138 A N 2.047 124.835 122.820 -0.055 0.000 2.275 138 A HA 0.979 5.299 4.320 0.000 0.000 0.282 138 A C 0.394 177.919 177.584 -0.097 0.000 1.275 138 A CA -0.471 51.530 52.037 -0.060 0.000 0.842 138 A CB 0.262 19.234 19.000 -0.047 0.000 1.280 138 A HN 0.978 nan 8.150 nan 0.000 0.508 139 A N -0.906 121.858 122.820 -0.094 0.000 2.365 139 A HA 0.699 5.019 4.320 0.000 0.000 0.318 139 A C -0.832 176.679 177.584 -0.122 0.000 1.091 139 A CA -0.432 51.529 52.037 -0.127 0.000 0.763 139 A CB 0.795 19.743 19.000 -0.088 0.000 1.248 139 A HN 0.707 nan 8.150 nan 0.000 0.442 140 L N 1.283 122.397 121.223 -0.181 0.000 2.341 140 L HA 0.892 5.232 4.340 0.000 0.000 0.267 140 L C 0.492 177.352 176.870 -0.017 0.000 1.009 140 L CA -0.594 54.192 54.840 -0.091 0.000 0.819 140 L CB 2.544 44.525 42.059 -0.131 0.000 1.323 140 L HN 0.968 nan 8.230 nan 0.000 0.425 141 G N 0.161 109.066 108.800 0.176 0.000 2.550 141 G HA2 0.503 4.463 3.960 0.000 0.000 0.293 141 G HA3 0.503 4.463 3.960 0.000 0.000 0.293 141 G C -2.158 172.947 174.900 0.342 0.000 1.402 141 G CA -0.372 44.943 45.100 0.359 0.000 0.784 141 G HN 0.558 nan 8.290 nan 0.000 0.482 142 c N 0.109 118.906 118.600 0.329 0.000 2.345 142 c HA 0.632 5.202 4.570 0.000 0.000 0.323 142 c C -0.149 174.016 174.090 0.125 0.000 1.276 142 c CA -0.571 55.846 56.329 0.147 0.000 1.543 142 c CB 0.457 42.961 42.510 -0.010 0.000 2.211 142 c HN 0.717 nan 8.230 nan 0.000 0.493 143 L N 5.475 126.774 121.223 0.128 0.000 2.270 143 L HA 0.483 4.823 4.340 0.000 0.000 0.286 143 L C -0.246 176.704 176.870 0.132 0.000 1.059 143 L CA 0.287 55.215 54.840 0.148 0.000 0.839 143 L CB 0.633 42.813 42.059 0.202 0.000 1.221 143 L HN 0.520 nan 8.230 nan 0.000 0.431 144 V N 6.058 126.027 119.914 0.092 0.000 2.223 144 V HA 0.199 4.319 4.120 0.000 0.000 0.249 144 V C 0.702 176.902 176.094 0.177 0.000 1.233 144 V CA -0.380 61.943 62.300 0.038 0.000 1.131 144 V CB -0.397 31.384 31.823 -0.071 0.000 1.298 144 V HN 0.735 nan 8.190 nan 0.000 0.498 145 K N 2.917 123.444 120.400 0.212 0.000 2.154 145 K HA 0.181 4.501 4.320 0.000 0.000 0.264 145 K C -0.087 176.685 176.600 0.286 0.000 1.008 145 K CA -0.534 55.919 56.287 0.277 0.000 0.937 145 K CB 0.515 33.229 32.500 0.357 0.000 1.002 145 K HN 0.637 nan 8.250 nan 0.000 0.469 146 D N 2.540 123.092 120.400 0.253 0.000 3.091 146 D HA -0.249 4.391 4.640 0.000 0.000 0.215 146 D C -0.877 175.600 176.300 0.296 0.000 1.214 146 D CA 1.282 55.408 54.000 0.211 0.000 0.870 146 D CB -1.195 39.704 40.800 0.164 0.000 0.874 146 D HN 0.485 nan 8.370 nan 0.000 0.393 147 Y N -0.781 119.617 120.300 0.164 0.000 2.665 147 Y HA 0.831 5.381 4.550 0.000 0.000 0.336 147 Y C -1.048 175.081 175.900 0.382 0.000 1.085 147 Y CA -1.938 56.265 58.100 0.172 0.000 1.096 147 Y CB 1.556 39.949 38.460 -0.111 0.000 1.301 147 Y HN 0.043 nan 8.280 nan 0.000 0.493 148 F N 1.822 121.980 119.950 0.346 0.000 2.686 148 F HA 0.553 5.080 4.527 0.000 0.000 0.315 148 F C -3.309 172.718 175.800 0.379 0.000 1.088 148 F CA -1.550 56.621 58.000 0.285 0.000 1.034 148 F CB 1.923 41.047 39.000 0.205 0.000 1.280 148 F HN 0.504 nan 8.300 nan 0.000 0.463 149 P HA 0.306 nan 4.420 nan 0.000 0.286 149 P C -0.945 176.165 177.300 -0.317 0.000 1.292 149 P CA -0.324 62.241 63.100 -0.892 0.000 0.842 149 P CB 1.633 32.702 31.700 -1.052 0.000 1.207 150 E N 0.395 120.211 120.200 -0.639 0.000 2.442 150 E HA 0.092 4.442 4.350 0.000 0.000 0.260 150 E C -1.700 174.832 176.600 -0.112 0.000 1.148 150 E CA -0.561 55.616 56.400 -0.372 0.000 0.976 150 E CB -0.429 28.936 29.700 -0.558 0.000 0.967 150 E HN 0.466 nan 8.360 nan 0.000 0.454 151 P HA 0.340 nan 4.420 nan 0.000 0.287 151 P C -1.011 176.313 177.300 0.039 0.000 1.292 151 P CA -0.592 62.507 63.100 -0.002 0.000 0.879 151 P CB 1.435 33.124 31.700 -0.018 0.000 1.214 152 V N 0.183 120.075 119.914 -0.036 0.000 2.604 152 V HA 0.372 4.492 4.120 0.000 0.000 0.305 152 V C -0.101 175.941 176.094 -0.087 0.000 1.043 152 V CA -0.228 61.961 62.300 -0.185 0.000 0.888 152 V CB 2.069 33.567 31.823 -0.543 0.000 0.995 152 V HN 0.586 nan 8.190 nan 0.000 0.429 153 T N 4.785 119.294 114.554 -0.075 0.000 2.758 153 T HA 0.627 4.977 4.350 0.000 0.000 0.285 153 T C -0.235 174.436 174.700 -0.049 0.000 0.981 153 T CA -0.161 61.917 62.100 -0.037 0.000 0.965 153 T CB 1.313 70.167 68.868 -0.023 0.000 0.927 153 T HN 0.361 nan 8.240 nan 0.000 0.448 163 S N -0.146 115.572 115.700 0.029 0.000 3.477 163 S HA -0.191 4.279 4.470 0.000 0.000 0.357 163 S C 1.368 175.989 174.600 0.035 0.000 1.083 163 S CA 1.827 60.035 58.200 0.013 0.000 1.042 163 S CB -1.268 61.934 63.200 0.003 0.000 0.911 163 S HN 1.108 nan 8.310 nan 0.000 0.490 164 G N -0.797 108.044 108.800 0.068 0.000 2.232 164 G HA2 -0.120 3.840 3.960 0.000 0.000 0.226 164 G HA3 -0.120 3.840 3.960 0.000 0.000 0.226 164 G C 0.937 175.886 174.900 0.082 0.000 0.996 164 G CA 0.925 46.069 45.100 0.073 0.000 0.626 164 G HN 1.524 nan 8.290 nan 0.000 0.509 165 A N 0.383 123.253 122.820 0.083 0.000 1.834 165 A HA 0.371 4.691 4.320 0.000 0.000 0.216 165 A C 1.504 179.144 177.584 0.093 0.000 1.203 165 A CA 1.487 53.568 52.037 0.074 0.000 0.621 165 A CB -0.445 18.595 19.000 0.066 0.000 0.841 165 A HN 1.230 nan 8.150 nan 0.000 0.446 166 L N 0.267 121.574 121.223 0.139 0.000 2.455 166 L HA 0.142 4.482 4.340 0.000 0.000 0.272 166 L C 0.695 177.641 176.870 0.127 0.000 1.174 166 L CA 0.537 55.462 54.840 0.141 0.000 0.869 166 L CB 1.051 43.235 42.059 0.209 0.000 1.130 166 L HN 0.506 nan 8.230 nan 0.000 0.474 167 T N 0.431 115.023 114.554 0.064 0.000 3.254 167 T HA 0.063 4.413 4.350 0.000 0.000 0.267 167 T C 0.544 175.241 174.700 -0.006 0.000 0.946 167 T CA -0.174 61.950 62.100 0.040 0.000 0.991 167 T CB 0.416 69.304 68.868 0.034 0.000 1.205 167 T HN 0.497 nan 8.240 nan 0.000 0.494 168 S N 1.402 117.095 115.700 -0.012 0.000 2.549 168 S HA 0.547 5.018 4.470 0.000 0.000 0.279 168 S C 0.741 175.301 174.600 -0.067 0.000 1.321 168 S CA 0.499 58.679 58.200 -0.032 0.000 1.054 168 S CB 0.371 63.560 63.200 -0.018 0.000 0.899 168 S HN 0.905 nan 8.310 nan 0.000 0.497 172 H N 2.261 121.323 119.070 -0.014 0.000 3.108 172 H HA 0.463 5.019 4.556 0.000 0.000 0.301 172 H C -0.762 174.657 175.328 0.152 0.000 1.139 172 H CA -0.270 55.780 56.048 0.003 0.000 1.552 172 H CB 1.615 31.369 29.762 -0.014 0.000 1.663 172 H HN 0.625 nan 8.280 nan 0.000 0.517 173 T N 6.417 121.196 114.554 0.376 0.000 2.739 173 T HA 0.190 4.540 4.350 0.000 0.000 0.298 173 T C 0.402 175.306 174.700 0.340 0.000 0.929 173 T CA -0.210 62.109 62.100 0.366 0.000 1.014 173 T CB -0.467 68.550 68.868 0.248 0.000 0.914 173 T HN 0.187 nan 8.240 nan 0.000 0.509 174 F N 4.092 124.132 119.950 0.150 0.000 2.444 174 F HA 0.325 4.852 4.527 0.000 0.000 0.331 174 F C -1.567 174.302 175.800 0.116 0.000 1.167 174 F CA -2.154 55.907 58.000 0.102 0.000 1.262 174 F CB -0.251 38.749 39.000 -0.001 0.000 1.196 174 F HN 0.345 nan 8.300 nan 0.000 0.583 175 P HA 0.229 nan 4.420 nan 0.000 0.271 175 P C -1.045 176.388 177.300 0.221 0.000 1.218 175 P CA -0.336 62.879 63.100 0.193 0.000 0.780 175 P CB 0.568 32.355 31.700 0.145 0.000 0.901 176 A N 2.650 125.598 122.820 0.213 0.000 2.445 176 A HA 0.293 4.613 4.320 0.000 0.000 0.242 176 A C -0.034 177.685 177.584 0.224 0.000 1.075 176 A CA -0.164 52.024 52.037 0.253 0.000 0.777 176 A CB 0.038 19.214 19.000 0.293 0.000 1.013 176 A HN 0.454 nan 8.150 nan 0.000 0.493 177 V N 3.903 123.925 119.914 0.179 0.000 2.427 177 V HA 0.480 4.600 4.120 0.000 0.000 0.286 177 V C -0.569 175.529 176.094 0.006 0.000 1.034 177 V CA -0.794 61.564 62.300 0.096 0.000 0.893 177 V CB 1.318 33.179 31.823 0.064 0.000 0.982 177 V HN 0.837 nan 8.190 nan 0.000 0.452 178 L N 6.931 128.107 121.223 -0.079 0.000 2.358 178 L HA 0.443 4.783 4.340 0.000 0.000 0.274 178 L C 0.523 177.272 176.870 -0.201 0.000 1.136 178 L CA 0.456 55.100 54.840 -0.326 0.000 0.970 178 L CB 0.065 41.920 42.059 -0.339 0.000 1.314 178 L HN 0.838 nan 8.230 nan 0.000 0.427 179 Q N 1.105 120.805 119.800 -0.167 0.000 2.539 179 Q HA 0.092 4.432 4.340 0.000 0.000 0.268 179 Q C 0.904 176.847 176.000 -0.096 0.000 1.109 179 Q CA 0.716 56.464 55.803 -0.093 0.000 0.968 179 Q CB 0.529 29.231 28.738 -0.060 0.000 1.309 179 Q HN 0.836 nan 8.270 nan 0.000 0.497 183 G N 1.344 110.078 108.800 -0.111 0.000 2.360 183 G HA2 -0.285 3.675 3.960 0.000 0.000 0.302 183 G HA3 -0.285 3.675 3.960 0.000 0.000 0.302 183 G C 0.046 174.867 174.900 -0.133 0.000 0.985 183 G CA 1.280 46.299 45.100 -0.136 0.000 0.767 183 G HN 0.791 nan 8.290 nan 0.000 0.513 184 L N -0.726 120.415 121.223 -0.137 0.000 2.341 184 L HA 0.531 4.871 4.340 0.000 0.000 0.278 184 L C 0.218 176.967 176.870 -0.201 0.000 1.005 184 L CA -1.442 53.366 54.840 -0.053 0.000 0.818 184 L CB 1.218 43.286 42.059 0.015 0.000 1.259 184 L HN 0.061 nan 8.230 nan 0.000 0.418 185 Y N 1.039 121.198 120.300 -0.235 0.000 2.314 185 Y HA 0.377 4.927 4.550 0.000 0.000 0.334 185 Y C 0.635 176.339 175.900 -0.327 0.000 1.266 185 Y CA 0.042 57.872 58.100 -0.451 0.000 1.391 185 Y CB 1.223 39.108 38.460 -0.958 0.000 1.306 185 Y HN 0.474 nan 8.280 nan 0.000 0.558 186 S N 1.651 117.423 115.700 0.121 0.000 2.537 186 S HA 0.760 5.230 4.470 0.000 0.000 0.270 186 S C -1.819 172.962 174.600 0.302 0.000 1.142 186 S CA -0.843 57.529 58.200 0.287 0.000 0.870 186 S CB 1.948 65.249 63.200 0.168 0.000 1.112 186 S HN 0.557 nan 8.310 nan 0.000 0.466 187 L N -1.051 120.349 121.223 0.296 0.000 2.582 187 L HA 0.931 5.271 4.340 0.000 0.000 0.257 187 L C -0.777 176.193 176.870 0.166 0.000 0.974 187 L CA -0.416 54.563 54.840 0.231 0.000 0.851 187 L CB 1.329 43.551 42.059 0.272 0.000 1.424 187 L HN 0.501 nan 8.230 nan 0.000 0.412 188 S N 0.255 116.034 115.700 0.132 0.000 2.739 188 S HA 0.889 5.359 4.470 0.000 0.000 0.306 188 S C -0.755 173.968 174.600 0.205 0.000 1.115 188 S CA -0.485 57.771 58.200 0.094 0.000 0.985 188 S CB 1.610 64.767 63.200 -0.072 0.000 1.133 188 S HN 0.919 nan 8.310 nan 0.000 0.541 189 S N 1.152 116.999 115.700 0.244 0.000 2.689 189 S HA 0.544 5.014 4.470 0.000 0.000 0.274 189 S C -1.197 173.642 174.600 0.398 0.000 1.176 189 S CA -0.666 57.771 58.200 0.395 0.000 1.014 189 S CB 0.153 63.638 63.200 0.475 0.000 1.071 189 S HN 0.698 nan 8.310 nan 0.000 0.478 190 V N 2.446 122.512 119.914 0.252 0.000 2.715 190 V HA 0.953 5.073 4.120 0.000 0.000 0.310 190 V C -0.237 175.749 176.094 -0.180 0.000 1.054 190 V CA -0.849 61.476 62.300 0.041 0.000 0.928 190 V CB 1.528 33.364 31.823 0.020 0.000 1.007 190 V HN 0.754 nan 8.190 nan 0.000 0.437 191 V N 2.827 122.446 119.914 -0.492 0.000 2.443 191 V HA 0.568 4.688 4.120 0.000 0.000 0.293 191 V C 0.086 175.926 176.094 -0.423 0.000 1.021 191 V CA 0.224 62.166 62.300 -0.596 0.000 0.848 191 V CB 1.657 32.784 31.823 -1.161 0.000 0.998 191 V HN 1.260 nan 8.190 nan 0.000 0.424 192 T N 6.587 120.990 114.554 -0.250 0.000 2.814 192 T HA 0.595 4.945 4.350 0.000 0.000 0.297 192 T C -0.469 174.107 174.700 -0.206 0.000 0.956 192 T CA 0.413 62.399 62.100 -0.190 0.000 1.123 192 T CB 0.386 69.197 68.868 -0.095 0.000 0.902 192 T HN 1.593 nan 8.240 nan 0.000 0.528 193 V N 3.563 123.340 119.914 -0.228 0.000 3.049 193 V HA 0.824 4.944 4.120 0.000 0.000 0.309 193 V C -2.927 173.105 176.094 -0.103 0.000 1.148 193 V CA -2.730 59.461 62.300 -0.182 0.000 0.990 193 V CB 2.066 33.682 31.823 -0.345 0.000 1.039 193 V HN 0.679 nan 8.190 nan 0.000 0.430 194 P HA 0.107 nan 4.420 nan 0.000 0.268 194 P C 0.734 178.042 177.300 0.013 0.000 1.204 194 P CA 0.575 63.673 63.100 -0.003 0.000 0.768 194 P CB 1.474 33.187 31.700 0.020 0.000 0.842 195 S N 1.185 116.888 115.700 0.005 0.000 2.603 195 S HA -0.068 4.402 4.470 0.000 0.000 0.220 195 S C 1.615 176.236 174.600 0.034 0.000 0.967 195 S CA 0.825 59.036 58.200 0.019 0.000 0.920 195 S CB -0.805 62.398 63.200 0.006 0.000 0.773 195 S HN 0.538 nan 8.310 nan 0.000 0.529 196 S N 1.449 117.168 115.700 0.033 0.000 2.329 196 S HA 0.053 4.523 4.470 0.000 0.000 0.215 196 S C 1.673 176.299 174.600 0.045 0.000 1.031 196 S CA 0.984 59.204 58.200 0.032 0.000 0.985 196 S CB -1.158 62.057 63.200 0.025 0.000 0.917 196 S HN 0.449 nan 8.310 nan 0.000 0.441 197 S N 0.509 116.243 115.700 0.057 0.000 2.685 197 S HA 0.339 4.809 4.470 0.000 0.000 0.240 197 S C 0.990 175.655 174.600 0.109 0.000 0.967 197 S CA -0.449 57.790 58.200 0.065 0.000 1.009 197 S CB -0.714 62.520 63.200 0.056 0.000 0.776 197 S HN 0.409 nan 8.310 nan 0.000 0.467 198 L N 1.505 122.805 121.223 0.129 0.000 2.095 198 L HA 0.314 4.654 4.340 0.000 0.000 0.204 198 L C 2.059 179.029 176.870 0.166 0.000 1.080 198 L CA 1.810 56.783 54.840 0.220 0.000 0.759 198 L CB -0.839 41.312 42.059 0.153 0.000 0.914 198 L HN 0.434 nan 8.230 nan 0.000 0.439 199 G N -1.011 107.845 108.800 0.093 0.000 3.332 199 G HA2 0.188 4.148 3.960 0.000 0.000 0.242 199 G HA3 0.188 4.148 3.960 0.000 0.000 0.242 199 G C 0.216 175.135 174.900 0.032 0.000 1.276 199 G CA 0.605 45.742 45.100 0.061 0.000 0.988 199 G HN 0.448 nan 8.290 nan 0.000 0.517 206 Y N 1.623 122.014 120.300 0.153 0.000 2.388 206 Y HA 0.583 5.133 4.550 0.000 0.000 0.328 206 Y C 0.472 176.545 175.900 0.289 0.000 0.963 206 Y CA -0.786 57.488 58.100 0.291 0.000 1.240 206 Y CB 1.737 40.373 38.460 0.293 0.000 1.118 206 Y HN 0.510 nan 8.280 nan 0.000 0.484 207 T N 2.858 117.621 114.554 0.348 0.000 2.906 207 T HA 0.336 4.686 4.350 0.000 0.000 0.302 207 T C -0.329 174.171 174.700 -0.334 0.000 1.002 207 T CA -0.722 61.388 62.100 0.016 0.000 0.988 207 T CB 0.032 68.895 68.868 -0.009 0.000 0.972 207 T HN 0.766 nan 8.240 nan 0.000 0.447 208 c N 3.121 121.201 118.600 -0.866 0.000 2.539 208 c HA 0.712 5.282 4.570 0.000 0.000 0.392 208 c C 0.019 173.761 174.090 -0.581 0.000 1.269 208 c CA -0.891 54.669 56.329 -1.280 0.000 2.250 208 c CB -0.773 40.788 42.510 -1.582 0.000 2.584 208 c HN 0.838 nan 8.230 nan 0.000 0.589 209 N N 1.881 120.307 118.700 -0.457 0.000 2.696 209 N HA 0.465 5.205 4.740 0.000 0.000 0.246 209 N C -0.877 174.506 175.510 -0.211 0.000 1.057 209 N CA -0.432 52.468 53.050 -0.251 0.000 0.867 209 N CB 1.489 39.880 38.487 -0.159 0.000 1.141 209 N HN 0.651 nan 8.380 nan 0.000 0.517 210 V N 1.569 121.361 119.914 -0.203 0.000 2.530 210 V HA 0.309 4.429 4.120 0.000 0.000 0.282 210 V C 0.190 176.209 176.094 -0.124 0.000 1.048 210 V CA -0.493 61.704 62.300 -0.172 0.000 0.997 210 V CB 0.811 32.518 31.823 -0.192 0.000 0.987 210 V HN 0.632 nan 8.190 nan 0.000 0.477 211 N N 2.814 121.453 118.700 -0.101 0.000 2.314 211 N HA 0.322 5.062 4.740 0.000 0.000 0.294 211 N C -0.985 174.520 175.510 -0.009 0.000 1.029 211 N CA -0.473 52.546 53.050 -0.051 0.000 0.845 211 N CB 1.508 39.971 38.487 -0.040 0.000 1.321 211 N HN 0.928 nan 8.380 nan 0.000 0.481 212 H N 3.375 122.377 119.070 -0.114 0.000 2.429 212 H HA 0.210 4.766 4.556 0.000 0.000 0.231 212 H C 0.384 175.682 175.328 -0.049 0.000 1.416 212 H CA -0.289 55.696 56.048 -0.105 0.000 1.443 212 H CB 0.611 30.295 29.762 -0.131 0.000 1.591 212 H HN 0.542 nan 8.280 nan 0.000 0.507 213 K N 1.008 121.394 120.400 -0.022 0.000 2.077 213 K HA -0.169 4.152 4.320 0.000 0.000 0.213 213 K C -1.040 175.451 176.600 -0.182 0.000 1.051 213 K CA 1.906 58.142 56.287 -0.086 0.000 0.929 213 K CB -0.785 31.692 32.500 -0.039 0.000 0.715 213 K HN 0.442 nan 8.250 nan 0.000 0.451 214 P HA -0.195 nan 4.420 nan 0.000 0.217 214 P C 1.304 178.407 177.300 -0.328 0.000 1.148 214 P CA 1.487 64.439 63.100 -0.247 0.000 0.834 214 P CB 0.094 31.690 31.700 -0.173 0.000 0.783 215 S N -2.664 112.663 115.700 -0.622 0.000 2.524 215 S HA 0.094 4.564 4.470 0.000 0.000 0.215 215 S C 0.680 175.170 174.600 -0.184 0.000 0.986 215 S CA -0.080 57.903 58.200 -0.361 0.000 0.911 215 S CB -1.157 61.812 63.200 -0.384 0.000 0.805 215 S HN 0.092 nan 8.310 nan 0.000 0.501 216 N N 0.542 119.134 118.700 -0.179 0.000 2.780 216 N HA -0.120 4.620 4.740 0.000 0.000 0.248 216 N C -1.155 174.317 175.510 -0.063 0.000 1.102 216 N CA 0.733 53.728 53.050 -0.091 0.000 0.697 216 N CB -1.050 37.399 38.487 -0.063 0.000 1.028 216 N HN 0.283 nan 8.380 nan 0.000 0.554 217 T N 0.671 115.190 114.554 -0.058 0.000 2.885 217 T HA 0.544 4.894 4.350 0.000 0.000 0.285 217 T C -0.345 174.344 174.700 -0.018 0.000 1.019 217 T CA -0.362 61.726 62.100 -0.020 0.000 1.010 217 T CB 2.176 71.056 68.868 0.020 0.000 1.022 217 T HN 0.057 nan 8.240 nan 0.000 0.466 218 K N 1.850 122.230 120.400 -0.033 0.000 2.565 218 K HA 0.628 4.949 4.320 0.000 0.000 0.249 218 K C -1.527 175.035 176.600 -0.064 0.000 0.958 218 K CA -0.611 55.647 56.287 -0.049 0.000 0.806 218 K CB 2.185 34.658 32.500 -0.045 0.000 1.194 218 K HN 0.300 nan 8.250 nan 0.000 0.434 219 V N 1.901 121.762 119.914 -0.089 0.000 2.769 219 V HA 0.442 4.562 4.120 0.000 0.000 0.312 219 V C -0.932 175.086 176.094 -0.126 0.000 1.061 219 V CA -0.876 61.362 62.300 -0.104 0.000 0.931 219 V CB 2.160 33.909 31.823 -0.123 0.000 1.010 219 V HN 0.699 nan 8.190 nan 0.000 0.433 220 D N 2.861 123.191 120.400 -0.117 0.000 2.473 220 D HA 0.383 5.023 4.640 0.000 0.000 0.253 220 D C -0.709 175.521 176.300 -0.118 0.000 1.233 220 D CA -0.518 53.404 54.000 -0.130 0.000 0.908 220 D CB 2.398 43.140 40.800 -0.096 0.000 1.170 220 D HN 0.394 nan 8.370 nan 0.000 0.558 221 K N 2.022 122.333 120.400 -0.148 0.000 2.307 221 K HA 0.338 4.658 4.320 0.000 0.000 0.263 221 K C -0.209 176.344 176.600 -0.079 0.000 0.973 221 K CA -0.509 55.716 56.287 -0.103 0.000 0.846 221 K CB 1.392 33.828 32.500 -0.108 0.000 1.100 221 K HN 0.066 nan 8.250 nan 0.000 0.438 226 E N 3.359 123.649 120.200 0.150 0.000 2.249 226 E HA 0.678 5.028 4.350 0.000 0.000 0.263 226 E C -2.426 174.249 176.600 0.124 0.000 0.950 226 E CA -1.748 54.737 56.400 0.141 0.000 0.827 226 E CB 1.795 31.552 29.700 0.094 0.000 1.220 226 E HN 0.512 nan 8.360 nan 0.000 0.411 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.150 63.100 0.083 0.000 0.800 227 P CB 0.000 31.751 31.700 0.085 0.000 0.726