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 1k6q_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVRPGALVKL ScKASGFNIK DYYMHWVKQR PEQGLELIGW DATA SEQUENCE IDPENGNTIY DPKFQDKASI TADTSSNTAY LQLSSLTSED TAVYYcARDT DATA SEQUENCE AAYFDYWGQG TTLTVSSAKT TPPSVYPLAP GSAXXXNSMV TLGcLVKGYF DATA SEQUENCE PEPVTVTWNS GSLSSGVHTF PAVLQSDLYT LSSSVTVPSS TWPSETVTcN DATA SEQUENCE VAHPASSTKV DKKKIP 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 0.000 176.549 176.600 -0.085 0.000 1.382 1 E CA 0.000 56.379 56.400 -0.035 0.000 0.976 1 E CB 0.000 29.687 29.700 -0.021 0.000 0.812 2 V N 2.112 121.906 119.914 -0.201 0.000 2.385 2 V HA 0.249 4.373 4.120 0.006 0.000 0.269 2 V C -0.183 175.701 176.094 -0.350 0.000 1.043 2 V CA 0.025 62.120 62.300 -0.341 0.000 0.906 2 V CB 0.608 31.890 31.823 -0.902 0.000 0.995 2 V HN 0.544 nan 8.190 nan 0.000 0.467 3 Q N 4.577 124.290 119.800 -0.145 0.000 2.496 3 Q HA 0.761 5.105 4.340 0.006 0.000 0.286 3 Q C -1.317 174.664 176.000 -0.033 0.000 1.103 3 Q CA -0.935 54.819 55.803 -0.082 0.000 0.813 3 Q CB 3.135 31.840 28.738 -0.054 0.000 1.444 3 Q HN 0.547 nan 8.270 nan 0.000 0.443 4 L N 1.836 123.055 121.223 -0.006 0.000 2.518 4 L HA 0.348 4.692 4.340 0.006 0.000 0.262 4 L C -1.021 175.844 176.870 -0.008 0.000 0.982 4 L CA -0.294 54.539 54.840 -0.012 0.000 0.873 4 L CB 1.861 43.924 42.059 0.007 0.000 1.198 4 L HN 0.478 nan 8.230 nan 0.000 0.427 5 Q N 3.188 122.972 119.800 -0.027 0.000 2.274 5 Q HA 0.393 4.737 4.340 0.006 0.000 0.256 5 Q C -0.880 175.126 176.000 0.009 0.000 0.927 5 Q CA -0.385 55.415 55.803 -0.005 0.000 0.939 5 Q CB 2.246 30.976 28.738 -0.014 0.000 1.201 5 Q HN 0.498 nan 8.270 nan 0.000 0.426 6 Q N 0.906 120.727 119.800 0.036 0.000 2.266 6 Q HA 0.358 4.702 4.340 0.006 0.000 0.261 6 Q C -0.346 175.693 176.000 0.065 0.000 0.985 6 Q CA -0.646 55.201 55.803 0.073 0.000 0.873 6 Q CB 1.803 30.599 28.738 0.098 0.000 1.306 6 Q HN 0.674 nan 8.270 nan 0.000 0.447 7 S N 0.315 116.068 115.700 0.088 0.000 2.569 7 S HA 0.191 4.665 4.470 0.006 0.000 0.274 7 S C 0.586 175.209 174.600 0.039 0.000 1.353 7 S CA -0.480 57.757 58.200 0.062 0.000 1.023 7 S CB 0.197 63.441 63.200 0.074 0.000 0.876 7 S HN 0.722 nan 8.310 nan 0.000 0.540 8 G N -0.203 108.607 108.800 0.017 0.000 2.606 8 G HA2 0.491 4.454 3.960 0.006 0.000 0.252 8 G HA3 0.491 4.454 3.960 0.006 0.000 0.252 8 G C 0.217 175.111 174.900 -0.009 0.000 1.206 8 G CA -0.510 44.587 45.100 -0.004 0.000 0.861 8 G HN 1.217 nan 8.290 nan 0.000 0.561 9 A N 0.235 123.036 122.820 -0.031 0.000 2.587 9 A HA 0.311 4.635 4.320 0.006 0.000 0.235 9 A C 0.422 177.990 177.584 -0.027 0.000 1.044 9 A CA 0.709 52.723 52.037 -0.038 0.000 0.754 9 A CB -0.016 18.936 19.000 -0.081 0.000 0.968 9 A HN 0.645 nan 8.150 nan 0.000 0.509 10 E N 0.325 120.519 120.200 -0.009 0.000 2.248 10 E HA 0.493 4.846 4.350 0.006 0.000 0.267 10 E C -1.437 175.170 176.600 0.012 0.000 0.877 10 E CA -0.772 55.627 56.400 -0.002 0.000 0.759 10 E CB 2.014 31.712 29.700 -0.004 0.000 1.182 10 E HN 0.536 nan 8.360 nan 0.000 0.418 11 L N 4.489 125.727 121.223 0.025 0.000 2.333 11 L HA 0.621 4.965 4.340 0.006 0.000 0.280 11 L C -1.171 175.738 176.870 0.064 0.000 1.004 11 L CA -0.711 54.166 54.840 0.061 0.000 0.820 11 L CB 1.480 43.596 42.059 0.094 0.000 1.247 11 L HN 0.394 nan 8.230 nan 0.000 0.416 12 V N 2.223 122.178 119.914 0.069 0.000 3.159 12 V HA 0.717 4.840 4.120 0.006 0.000 0.308 12 V C -0.421 175.711 176.094 0.063 0.000 1.190 12 V CA -1.087 61.244 62.300 0.051 0.000 1.037 12 V CB 1.930 33.767 31.823 0.023 0.000 1.060 12 V HN 0.799 nan 8.190 nan 0.000 0.437 13 R N 0.946 121.474 120.500 0.046 0.000 2.528 13 R HA 0.500 4.843 4.340 0.006 0.000 0.271 13 R C -2.629 173.691 176.300 0.034 0.000 1.056 13 R CA -1.779 54.348 56.100 0.044 0.000 1.117 13 R CB 0.747 31.065 30.300 0.031 0.000 1.085 13 R HN 0.525 nan 8.270 nan 0.000 0.530 14 P HA -0.023 nan 4.420 nan 0.000 0.264 14 P C 0.549 177.859 177.300 0.016 0.000 1.193 14 P CA 1.006 64.122 63.100 0.028 0.000 0.763 14 P CB 0.470 32.187 31.700 0.028 0.000 0.810 15 G N 1.481 110.288 108.800 0.012 0.000 2.175 15 G HA2 -0.157 3.806 3.960 0.006 0.000 0.244 15 G HA3 -0.157 3.806 3.960 0.006 0.000 0.244 15 G C 0.530 175.427 174.900 -0.005 0.000 0.982 15 G CA 0.032 45.133 45.100 0.002 0.000 0.641 15 G HN 0.826 nan 8.290 nan 0.000 0.527 16 A N 0.017 122.835 122.820 -0.003 0.000 2.262 16 A HA 0.777 5.101 4.320 0.006 0.000 0.273 16 A C 0.261 177.830 177.584 -0.025 0.000 1.202 16 A CA 0.365 52.395 52.037 -0.012 0.000 0.811 16 A CB 0.639 19.635 19.000 -0.006 0.000 1.159 16 A HN 1.328 nan 8.150 nan 0.000 0.505 17 L N 0.898 122.099 121.223 -0.037 0.000 2.409 17 L HA 0.636 4.979 4.340 0.006 0.000 0.272 17 L C -0.602 176.226 176.870 -0.071 0.000 0.980 17 L CA -0.460 54.347 54.840 -0.055 0.000 0.826 17 L CB 1.069 43.094 42.059 -0.057 0.000 1.268 17 L HN 0.792 nan 8.230 nan 0.000 0.407 18 V N 2.707 122.564 119.914 -0.095 0.000 3.113 18 V HA 0.726 4.850 4.120 0.006 0.000 0.316 18 V C -0.712 175.292 176.094 -0.149 0.000 1.125 18 V CA -0.936 61.296 62.300 -0.113 0.000 1.026 18 V CB 2.164 33.915 31.823 -0.119 0.000 1.080 18 V HN 0.876 nan 8.190 nan 0.000 0.444 19 K N 2.020 122.334 120.400 -0.144 0.000 2.764 19 K HA 0.541 4.864 4.320 0.006 0.000 0.239 19 K C -1.369 175.176 176.600 -0.092 0.000 1.048 19 K CA -0.532 55.661 56.287 -0.156 0.000 1.057 19 K CB 1.018 33.411 32.500 -0.177 0.000 1.251 19 K HN 0.842 nan 8.250 nan 0.000 0.524 20 L N 2.159 123.288 121.223 -0.156 0.000 2.436 20 L HA 0.393 4.736 4.340 0.006 0.000 0.265 20 L C 0.494 177.435 176.870 0.119 0.000 1.168 20 L CA -0.405 54.398 54.840 -0.062 0.000 0.815 20 L CB 1.326 43.279 42.059 -0.177 0.000 1.109 20 L HN 0.619 nan 8.230 nan 0.000 0.462 21 S N 0.159 116.001 115.700 0.237 0.000 2.600 21 S HA 0.610 5.083 4.470 0.006 0.000 0.300 21 S C -0.869 173.879 174.600 0.247 0.000 1.087 21 S CA -0.870 57.469 58.200 0.231 0.000 0.965 21 S CB 1.954 65.270 63.200 0.193 0.000 1.089 21 S HN 0.726 nan 8.310 nan 0.000 0.496 22 c N 2.495 121.169 118.600 0.122 0.000 2.478 22 c HA 0.751 5.325 4.570 0.006 0.000 0.334 22 c C -0.775 173.253 174.090 -0.104 0.000 1.106 22 c CA -0.484 55.855 56.329 0.015 0.000 1.363 22 c CB -0.145 42.299 42.510 -0.109 0.000 1.941 22 c HN 1.088 nan 8.230 nan 0.000 0.436 23 K N 4.602 124.943 120.400 -0.098 0.000 2.240 23 K HA 0.779 5.103 4.320 0.006 0.000 0.271 23 K C -0.047 176.453 176.600 -0.166 0.000 1.018 23 K CA 0.000 56.205 56.287 -0.138 0.000 0.874 23 K CB 1.387 33.827 32.500 -0.100 0.000 1.098 23 K HN 0.875 nan 8.250 nan 0.000 0.458 24 A N 2.830 125.490 122.820 -0.266 0.000 2.279 24 A HA 0.683 5.006 4.320 0.006 0.000 0.303 24 A C -0.856 176.461 177.584 -0.446 0.000 1.108 24 A CA -0.334 51.433 52.037 -0.450 0.000 0.830 24 A CB 0.591 19.038 19.000 -0.921 0.000 1.106 24 A HN 0.894 nan 8.150 nan 0.000 0.493 25 S N -0.707 114.723 115.700 -0.449 0.000 2.543 25 S HA 0.645 5.119 4.470 0.006 0.000 0.271 25 S C 0.251 174.714 174.600 -0.229 0.000 1.148 25 S CA 0.183 58.206 58.200 -0.294 0.000 0.914 25 S CB 1.096 64.199 63.200 -0.162 0.000 1.096 25 S HN 2.652 nan 8.310 nan 0.000 0.471 26 G N 0.928 109.635 108.800 -0.154 0.000 2.194 26 G HA2 -0.054 3.910 3.960 0.006 0.000 0.236 26 G HA3 -0.054 3.910 3.960 0.006 0.000 0.236 26 G C -0.200 174.765 174.900 0.108 0.000 0.987 26 G CA 0.517 45.603 45.100 -0.024 0.000 0.635 26 G HN 2.075 nan 8.290 nan 0.000 0.520 27 F N -1.665 118.234 119.950 -0.084 0.000 2.817 27 F HA 0.743 5.273 4.527 0.005 0.000 0.317 27 F C -1.266 174.535 175.800 0.002 0.000 1.168 27 F CA -1.593 56.390 58.000 -0.028 0.000 0.911 27 F CB 0.840 39.798 39.000 -0.071 0.000 1.337 27 F HN 0.001 nan 8.300 nan 0.000 0.464 28 N N 2.203 121.094 118.700 0.317 0.000 2.476 28 N HA 0.309 5.053 4.740 0.006 0.000 0.257 28 N C 0.909 176.635 175.510 0.360 0.000 0.970 28 N CA -0.562 52.576 53.050 0.146 0.000 0.938 28 N CB 1.411 39.974 38.487 0.127 0.000 1.144 28 N HN 0.918 nan 8.380 nan 0.000 0.500 29 I N 1.244 121.910 120.570 0.159 0.000 2.657 29 I HA -0.186 3.988 4.170 0.006 0.000 0.261 29 I C 1.854 178.136 176.117 0.275 0.000 1.212 29 I CA 1.165 62.653 61.300 0.313 0.000 1.453 29 I CB 0.053 38.118 38.000 0.110 0.000 1.092 29 I HN 0.378 nan 8.210 nan 0.000 0.452 30 K N 1.287 121.798 120.400 0.184 0.000 2.209 30 K HA -0.187 4.137 4.320 0.006 0.000 0.204 30 K C 1.219 177.905 176.600 0.144 0.000 1.048 30 K CA 1.753 58.123 56.287 0.139 0.000 0.940 30 K CB -0.056 32.497 32.500 0.088 0.000 0.729 30 K HN 0.455 nan 8.250 nan 0.000 0.451 31 D N -0.856 119.653 120.400 0.182 0.000 2.347 31 D HA -0.015 4.629 4.640 0.006 0.000 0.213 31 D C -0.139 176.044 176.300 -0.195 0.000 0.985 31 D CA 0.749 54.740 54.000 -0.015 0.000 0.879 31 D CB 0.232 40.970 40.800 -0.104 0.000 0.919 31 D HN 0.126 nan 8.370 nan 0.000 0.526 32 Y N -1.074 119.274 120.300 0.081 0.000 2.693 32 Y HA 0.342 4.896 4.550 0.007 0.000 0.331 32 Y C -0.229 175.788 175.900 0.196 0.000 1.092 32 Y CA -1.251 56.863 58.100 0.022 0.000 1.131 32 Y CB 0.703 39.133 38.460 -0.051 0.000 1.318 32 Y HN -0.241 nan 8.280 nan 0.000 0.510 33 Y N 1.593 121.968 120.300 0.124 0.000 2.323 33 Y HA 0.443 4.996 4.550 0.006 0.000 0.331 33 Y C -0.181 175.726 175.900 0.012 0.000 1.092 33 Y CA -1.857 56.257 58.100 0.022 0.000 1.150 33 Y CB 1.015 39.365 38.460 -0.184 0.000 1.200 33 Y HN 0.265 nan 8.280 nan 0.000 0.472 34 M N 3.752 123.412 119.600 0.100 0.000 2.436 34 M HA 0.365 4.849 4.480 0.006 0.000 0.331 34 M C -0.356 175.806 176.300 -0.230 0.000 1.135 34 M CA -0.472 54.791 55.300 -0.063 0.000 0.987 34 M CB 1.470 34.030 32.600 -0.066 0.000 1.687 34 M HN 0.618 nan 8.290 nan 0.000 0.445 35 H N 0.087 118.974 119.070 -0.304 0.000 2.731 35 H HA 0.440 5.000 4.556 0.006 0.000 0.368 35 H C -1.439 173.614 175.328 -0.458 0.000 1.168 35 H CA -0.315 55.583 56.048 -0.251 0.000 1.181 35 H CB 1.928 31.481 29.762 -0.347 0.000 1.743 35 H HN 0.665 nan 8.280 nan 0.000 0.547 36 W N 1.167 122.485 121.300 0.031 0.000 2.656 36 W HA 0.488 5.152 4.660 0.006 0.000 0.327 36 W C -0.797 175.755 176.519 0.056 0.000 1.041 36 W CA -0.461 56.905 57.345 0.035 0.000 1.229 36 W CB 1.716 31.193 29.460 0.029 0.000 1.397 36 W HN 0.129 nan 8.180 nan 0.000 0.479 37 V N 3.201 123.325 119.914 0.350 0.000 2.876 37 V HA 0.480 4.603 4.120 0.006 0.000 0.312 37 V C -0.534 175.748 176.094 0.312 0.000 1.085 37 V CA -1.478 60.995 62.300 0.289 0.000 0.945 37 V CB 1.979 33.990 31.823 0.313 0.000 1.017 37 V HN 0.427 nan 8.190 nan 0.000 0.428 38 K N 3.290 123.778 120.400 0.147 0.000 2.259 38 K HA 0.720 5.044 4.320 0.006 0.000 0.252 38 K C -1.009 175.602 176.600 0.017 0.000 0.936 38 K CA -0.600 55.639 56.287 -0.079 0.000 0.810 38 K CB 1.914 34.377 32.500 -0.063 0.000 1.143 38 K HN 0.744 nan 8.250 nan 0.000 0.427 39 Q N 4.175 123.938 119.800 -0.063 0.000 2.374 39 Q HA 0.249 4.593 4.340 0.006 0.000 0.250 39 Q C -1.263 174.728 176.000 -0.014 0.000 0.918 39 Q CA -0.692 55.133 55.803 0.037 0.000 0.778 39 Q CB 1.251 30.080 28.738 0.153 0.000 1.328 39 Q HN 0.633 nan 8.270 nan 0.000 0.445 40 R N 3.024 123.530 120.500 0.010 0.000 2.637 40 R HA 0.339 4.683 4.340 0.006 0.000 0.269 40 R C -2.289 174.029 176.300 0.029 0.000 1.089 40 R CA -1.699 54.410 56.100 0.016 0.000 1.177 40 R CB -0.076 30.249 30.300 0.042 0.000 1.091 40 R HN 0.435 nan 8.270 nan 0.000 0.540 41 P HA -0.150 nan 4.420 nan 0.000 0.259 41 P C -0.553 176.770 177.300 0.038 0.000 1.163 41 P CA 0.888 64.010 63.100 0.036 0.000 0.760 41 P CB 0.277 32.005 31.700 0.048 0.000 0.762 42 E N 0.018 120.238 120.200 0.033 0.000 2.604 42 E HA -0.262 4.092 4.350 0.006 0.000 0.255 42 E C -0.087 176.532 176.600 0.030 0.000 1.164 42 E CA 1.242 57.660 56.400 0.029 0.000 0.737 42 E CB -1.414 28.304 29.700 0.030 0.000 1.317 42 E HN 0.646 nan 8.360 nan 0.000 0.417 43 Q N -1.438 118.383 119.800 0.035 0.000 2.814 43 Q HA 0.698 5.041 4.340 0.006 0.000 0.283 43 Q C 0.793 176.818 176.000 0.042 0.000 1.071 43 Q CA -0.368 55.459 55.803 0.040 0.000 0.849 43 Q CB 1.172 29.939 28.738 0.049 0.000 1.437 43 Q HN 0.169 nan 8.270 nan 0.000 0.492 44 G N -0.153 108.677 108.800 0.051 0.000 2.588 44 G HA2 0.464 4.427 3.960 0.006 0.000 0.281 44 G HA3 0.464 4.427 3.960 0.006 0.000 0.281 44 G C -0.768 174.179 174.900 0.078 0.000 1.236 44 G CA -0.616 44.517 45.100 0.055 0.000 0.969 44 G HN 0.358 nan 8.290 nan 0.000 0.504 45 L N 0.004 121.278 121.223 0.085 0.000 2.326 45 L HA 0.407 4.750 4.340 0.006 0.000 0.278 45 L C -0.091 176.877 176.870 0.163 0.000 1.092 45 L CA -0.117 54.799 54.840 0.127 0.000 0.810 45 L CB 1.158 43.294 42.059 0.128 0.000 1.153 45 L HN 0.511 nan 8.230 nan 0.000 0.439 46 E N 4.178 124.492 120.200 0.191 0.000 2.265 46 E HA 0.390 4.744 4.350 0.006 0.000 0.262 46 E C -1.201 175.512 176.600 0.188 0.000 0.889 46 E CA -0.536 55.998 56.400 0.224 0.000 0.789 46 E CB 2.216 32.096 29.700 0.300 0.000 1.221 46 E HN 0.428 nan 8.360 nan 0.000 0.414 47 L N 3.678 125.028 121.223 0.212 0.000 2.426 47 L HA 0.230 4.573 4.340 0.006 0.000 0.271 47 L C 0.955 177.864 176.870 0.066 0.000 1.169 47 L CA 0.240 55.193 54.840 0.188 0.000 0.836 47 L CB 0.493 42.714 42.059 0.269 0.000 1.112 47 L HN 0.660 nan 8.230 nan 0.000 0.465 48 I N 0.645 121.191 120.570 -0.040 0.000 2.947 48 I HA 0.291 4.464 4.170 0.006 0.000 0.263 48 I C 1.019 177.193 176.117 0.095 0.000 1.130 48 I CA 0.511 61.656 61.300 -0.259 0.000 1.448 48 I CB 0.336 38.161 38.000 -0.292 0.000 1.222 48 I HN 0.746 nan 8.210 nan 0.000 0.453 49 G N -0.276 108.593 108.800 0.115 0.000 2.317 49 G HA2 0.270 4.234 3.960 0.006 0.000 0.293 49 G HA3 0.270 4.234 3.960 0.006 0.000 0.293 49 G C -2.338 172.570 174.900 0.012 0.000 1.287 49 G CA -0.569 44.497 45.100 -0.056 0.000 0.850 49 G HN 0.170 nan 8.290 nan 0.000 0.515 50 W N -0.921 120.161 121.300 -0.364 0.000 3.075 50 W HA 0.828 5.492 4.660 0.006 0.000 0.334 50 W C -1.929 174.330 176.519 -0.434 0.000 1.243 50 W CA -1.359 55.660 57.345 -0.543 0.000 1.170 50 W CB 1.293 30.164 29.460 -0.981 0.000 1.452 50 W HN 0.750 nan 8.180 nan 0.000 0.572 51 I N 1.680 122.284 120.570 0.058 0.000 2.865 51 I HA 0.278 4.451 4.170 0.006 0.000 0.302 51 I C -1.445 174.772 176.117 0.166 0.000 1.140 51 I CA -0.536 60.769 61.300 0.008 0.000 1.021 51 I CB 2.413 40.405 38.000 -0.013 0.000 1.233 51 I HN 0.425 nan 8.210 nan 0.000 0.427 52 D N 7.629 128.101 120.400 0.119 0.000 2.473 52 D HA 0.400 5.044 4.640 0.006 0.000 0.226 52 D C -2.031 174.349 176.300 0.133 0.000 1.089 52 D CA -2.440 51.664 54.000 0.173 0.000 0.883 52 D CB 1.793 42.696 40.800 0.173 0.000 1.029 52 D HN 0.162 nan 8.370 nan 0.000 0.517 53 P HA -0.201 nan 4.420 nan 0.000 0.217 53 P C 1.049 178.403 177.300 0.090 0.000 1.148 53 P CA 1.013 64.177 63.100 0.107 0.000 0.834 53 P CB 0.379 32.147 31.700 0.114 0.000 0.783 54 E N 1.320 121.582 120.200 0.104 0.000 2.033 54 E HA -0.238 4.115 4.350 0.006 0.000 0.199 54 E C 1.319 177.958 176.600 0.064 0.000 1.011 54 E CA 2.425 58.874 56.400 0.081 0.000 0.815 54 E CB -0.974 28.779 29.700 0.089 0.000 0.755 54 E HN 0.327 nan 8.360 nan 0.000 0.451 55 N N -1.743 116.996 118.700 0.066 0.000 2.250 55 N HA 0.195 4.938 4.740 0.006 0.000 0.190 55 N C 1.149 176.679 175.510 0.034 0.000 1.116 55 N CA 0.664 53.742 53.050 0.048 0.000 0.881 55 N CB 0.727 39.244 38.487 0.050 0.000 1.006 55 N HN 0.356 nan 8.380 nan 0.000 0.491 56 G N -0.376 108.446 108.800 0.036 0.000 2.176 56 G HA2 -0.285 3.678 3.960 0.006 0.000 0.253 56 G HA3 -0.285 3.678 3.960 0.006 0.000 0.253 56 G C -0.592 174.293 174.900 -0.024 0.000 0.979 56 G CA -0.207 44.903 45.100 0.017 0.000 0.641 56 G HN 0.391 nan 8.290 nan 0.000 0.530 57 N N 1.532 120.211 118.700 -0.036 0.000 2.492 57 N HA 0.450 5.194 4.740 0.006 0.000 0.260 57 N C 0.555 175.875 175.510 -0.317 0.000 1.215 57 N CA 1.338 54.314 53.050 -0.123 0.000 0.923 57 N CB 1.176 39.620 38.487 -0.072 0.000 1.092 57 N HN 0.706 nan 8.380 nan 0.000 0.448 58 T N -1.620 112.661 114.554 -0.455 0.000 2.883 58 T HA 0.729 5.082 4.350 0.006 0.000 0.296 58 T C -0.569 173.566 174.700 -0.942 0.000 1.117 58 T CA -0.720 60.903 62.100 -0.795 0.000 1.006 58 T CB 1.610 70.165 68.868 -0.520 0.000 1.191 58 T HN 0.199 nan 8.240 nan 0.000 0.508 59 I N 1.233 120.990 120.570 -1.355 0.000 2.656 59 I HA 0.565 4.738 4.170 0.006 0.000 0.292 59 I C -1.769 173.888 176.117 -0.767 0.000 1.144 59 I CA -0.954 59.821 61.300 -0.875 0.000 1.038 59 I CB 2.082 39.598 38.000 -0.807 0.000 1.244 59 I HN 0.781 nan 8.210 nan 0.000 0.420 60 Y N 3.746 123.952 120.300 -0.158 0.000 2.446 60 Y HA 0.385 4.939 4.550 0.006 0.000 0.345 60 Y C 0.196 176.161 175.900 0.109 0.000 0.984 60 Y CA -0.932 57.169 58.100 0.002 0.000 1.058 60 Y CB 1.339 39.821 38.460 0.036 0.000 1.220 60 Y HN 0.432 nan 8.280 nan 0.000 0.455 61 D N 4.042 124.652 120.400 0.350 0.000 2.450 61 D HA 0.025 4.669 4.640 0.006 0.000 0.247 61 D C -1.868 174.639 176.300 0.345 0.000 1.162 61 D CA -1.268 52.941 54.000 0.350 0.000 0.879 61 D CB 1.567 42.637 40.800 0.451 0.000 1.163 61 D HN 0.309 nan 8.370 nan 0.000 0.472 62 P HA -0.195 nan 4.420 nan 0.000 0.218 62 P C 1.220 178.557 177.300 0.061 0.000 1.146 62 P CA 1.220 64.396 63.100 0.127 0.000 0.820 62 P CB 0.162 31.914 31.700 0.085 0.000 0.778 63 K N -1.231 119.185 120.400 0.025 0.000 2.209 63 K HA -0.104 4.220 4.320 0.006 0.000 0.204 63 K C 0.906 177.253 176.600 -0.420 0.000 1.048 63 K CA 1.252 57.396 56.287 -0.238 0.000 0.940 63 K CB -0.247 32.031 32.500 -0.371 0.000 0.729 63 K HN 0.170 nan 8.250 nan 0.000 0.451 64 F N -0.124 119.878 119.950 0.087 0.000 2.678 64 F HA 0.148 4.679 4.527 0.006 0.000 0.305 64 F C 1.909 177.689 175.800 -0.033 0.000 1.090 64 F CA -0.364 57.678 58.000 0.071 0.000 1.272 64 F CB 0.188 39.286 39.000 0.163 0.000 1.060 64 F HN -0.040 nan 8.300 nan 0.000 0.576 65 Q N 0.974 120.814 119.800 0.067 0.000 2.197 65 Q HA -0.191 4.152 4.340 0.006 0.000 0.207 65 Q C 0.930 176.813 176.000 -0.195 0.000 0.984 65 Q CA 1.976 57.705 55.803 -0.123 0.000 0.869 65 Q CB -0.209 28.500 28.738 -0.048 0.000 0.906 65 Q HN 0.288 nan 8.270 nan 0.000 0.426 66 D N -1.758 118.580 120.400 -0.103 0.000 2.433 66 D HA 0.050 4.694 4.640 0.006 0.000 0.211 66 D C 0.921 177.180 176.300 -0.067 0.000 1.114 66 D CA 0.098 54.039 54.000 -0.098 0.000 0.837 66 D CB 0.450 41.208 40.800 -0.071 0.000 0.984 66 D HN 0.158 nan 8.370 nan 0.000 0.505 67 K N 0.832 121.218 120.400 -0.022 0.000 2.287 67 K HA 0.245 4.568 4.320 0.006 0.000 0.199 67 K C 0.433 177.043 176.600 0.016 0.000 1.061 67 K CA 0.307 56.611 56.287 0.029 0.000 0.976 67 K CB 0.686 33.263 32.500 0.128 0.000 0.898 67 K HN -0.036 nan 8.250 nan 0.000 0.492 68 A N -0.246 122.587 122.820 0.022 0.000 2.330 68 A HA 0.690 5.013 4.320 0.006 0.000 0.329 68 A C -1.018 176.497 177.584 -0.114 0.000 1.135 68 A CA -0.560 51.473 52.037 -0.006 0.000 0.817 68 A CB 1.581 20.654 19.000 0.121 0.000 1.269 68 A HN 0.096 nan 8.150 nan 0.000 0.469 69 S N 0.911 116.600 115.700 -0.019 0.000 2.680 69 S HA 0.492 4.965 4.470 0.006 0.000 0.262 69 S C -1.112 173.541 174.600 0.088 0.000 1.138 69 S CA -0.451 57.767 58.200 0.031 0.000 1.072 69 S CB -0.175 62.992 63.200 -0.055 0.000 1.097 69 S HN 0.530 nan 8.310 nan 0.000 0.468 70 I N 4.624 125.329 120.570 0.226 0.000 2.396 70 I HA 0.470 4.643 4.170 0.006 0.000 0.292 70 I C 0.655 176.831 176.117 0.098 0.000 0.999 70 I CA -0.138 61.213 61.300 0.085 0.000 1.310 70 I CB 1.840 39.872 38.000 0.053 0.000 1.404 70 I HN 0.701 nan 8.210 nan 0.000 0.496 71 T N 2.393 117.026 114.554 0.131 0.000 2.865 71 T HA 0.918 5.272 4.350 0.006 0.000 0.294 71 T C -0.776 174.046 174.700 0.204 0.000 1.119 71 T CA -0.946 61.246 62.100 0.153 0.000 1.007 71 T CB 2.164 71.123 68.868 0.151 0.000 1.225 71 T HN 0.737 nan 8.240 nan 0.000 0.515 72 A N 0.447 123.367 122.820 0.167 0.000 2.572 72 A HA 0.739 5.062 4.320 0.006 0.000 0.295 72 A C -1.790 175.869 177.584 0.124 0.000 1.072 72 A CA -0.703 51.408 52.037 0.122 0.000 0.691 72 A CB 1.882 20.933 19.000 0.086 0.000 1.291 72 A HN 0.811 nan 8.150 nan 0.000 0.404 73 D N 1.054 121.505 120.400 0.084 0.000 2.473 73 D HA 0.341 4.984 4.640 0.006 0.000 0.253 73 D C 0.772 177.091 176.300 0.033 0.000 1.233 73 D CA 0.009 54.060 54.000 0.085 0.000 0.908 73 D CB 2.001 42.884 40.800 0.139 0.000 1.170 73 D HN 0.423 nan 8.370 nan 0.000 0.558 74 T N 1.251 115.826 114.554 0.035 0.000 2.833 74 T HA -0.108 4.245 4.350 0.006 0.000 0.269 74 T C 0.950 175.652 174.700 0.004 0.000 1.054 74 T CA 1.041 63.154 62.100 0.021 0.000 1.135 74 T CB 0.069 68.957 68.868 0.033 0.000 0.869 74 T HN 0.280 nan 8.240 nan 0.000 0.466 75 S N 0.606 116.314 115.700 0.014 0.000 2.400 75 S HA 0.426 4.899 4.470 0.006 0.000 0.295 75 S C 0.675 175.279 174.600 0.006 0.000 1.113 75 S CA 0.453 58.657 58.200 0.007 0.000 1.064 75 S CB -0.169 63.041 63.200 0.015 0.000 0.990 75 S HN 0.771 nan 8.310 nan 0.000 0.502 76 S N 3.398 119.087 115.700 -0.019 0.000 1.677 76 S HA -0.175 4.299 4.470 0.006 0.000 0.248 76 S C 0.173 174.728 174.600 -0.076 0.000 1.163 76 S CA 0.433 58.615 58.200 -0.030 0.000 1.144 76 S CB -2.899 60.305 63.200 0.007 0.000 1.404 76 S HN 1.041 nan 8.310 nan 0.000 0.567 77 N N 1.215 119.863 118.700 -0.086 0.000 2.696 77 N HA -0.139 4.604 4.740 0.006 0.000 0.256 77 N C -0.896 174.513 175.510 -0.169 0.000 1.031 77 N CA 1.304 54.267 53.050 -0.145 0.000 0.730 77 N CB -1.086 37.271 38.487 -0.217 0.000 0.894 77 N HN 0.786 nan 8.380 nan 0.000 0.544 78 T N 0.381 114.842 114.554 -0.155 0.000 2.916 78 T HA 0.669 5.023 4.350 0.006 0.000 0.298 78 T C -0.577 173.927 174.700 -0.327 0.000 1.031 78 T CA -0.325 61.611 62.100 -0.274 0.000 0.993 78 T CB 1.951 70.605 68.868 -0.356 0.000 1.045 78 T HN 0.356 nan 8.240 nan 0.000 0.454 79 A N 2.676 125.308 122.820 -0.314 0.000 2.342 79 A HA 0.859 5.182 4.320 0.006 0.000 0.323 79 A C -1.559 175.962 177.584 -0.105 0.000 1.125 79 A CA -0.650 51.328 52.037 -0.097 0.000 0.785 79 A CB 0.768 19.828 19.000 0.100 0.000 1.221 79 A HN 0.823 nan 8.150 nan 0.000 0.463 80 Y N 0.444 120.877 120.300 0.221 0.000 2.549 80 Y HA 0.646 5.200 4.550 0.006 0.000 0.339 80 Y C -0.307 175.442 175.900 -0.252 0.000 1.053 80 Y CA -0.947 57.178 58.100 0.042 0.000 1.105 80 Y CB 2.259 40.703 38.460 -0.027 0.000 1.258 80 Y HN 0.558 nan 8.280 nan 0.000 0.478 81 L N 2.846 123.798 121.223 -0.451 0.000 2.427 81 L HA 0.395 4.738 4.340 0.006 0.000 0.264 81 L C -1.063 175.515 176.870 -0.485 0.000 0.989 81 L CA -0.493 53.837 54.840 -0.851 0.000 0.865 81 L CB 1.450 42.341 42.059 -1.947 0.000 1.209 81 L HN 0.690 nan 8.230 nan 0.000 0.430 82 Q N 4.669 124.297 119.800 -0.286 0.000 2.274 82 Q HA 0.635 4.979 4.340 0.006 0.000 0.256 82 Q C -1.693 174.195 176.000 -0.187 0.000 0.927 82 Q CA -0.488 55.189 55.803 -0.210 0.000 0.939 82 Q CB 1.089 29.741 28.738 -0.143 0.000 1.201 82 Q HN 0.778 nan 8.270 nan 0.000 0.426 83 L N 3.432 124.544 121.223 -0.186 0.000 2.349 83 L HA 0.479 4.822 4.340 0.006 0.000 0.278 83 L C -0.277 176.539 176.870 -0.089 0.000 0.996 83 L CA -0.668 54.093 54.840 -0.132 0.000 0.825 83 L CB 1.848 43.799 42.059 -0.180 0.000 1.243 83 L HN 0.709 nan 8.230 nan 0.000 0.412 84 S N 0.200 115.865 115.700 -0.058 0.000 2.747 84 S HA 0.502 4.975 4.470 0.006 0.000 0.300 84 S C 0.380 174.965 174.600 -0.026 0.000 1.121 84 S CA -0.684 57.488 58.200 -0.047 0.000 0.995 84 S CB 1.613 64.783 63.200 -0.051 0.000 1.113 84 S HN 0.570 nan 8.310 nan 0.000 0.547 85 S N 0.137 115.824 115.700 -0.022 0.000 3.477 85 S HA -0.130 4.344 4.470 0.006 0.000 0.371 85 S C 0.191 174.792 174.600 0.002 0.000 0.965 85 S CA 0.194 58.388 58.200 -0.011 0.000 1.239 85 S CB -1.981 61.212 63.200 -0.012 0.000 0.918 85 S HN 0.605 nan 8.310 nan 0.000 0.498 86 L N 1.014 122.239 121.223 0.003 0.000 2.525 86 L HA 0.171 4.514 4.340 0.006 0.000 0.278 86 L C 1.056 177.946 176.870 0.033 0.000 1.218 86 L CA 0.536 55.389 54.840 0.021 0.000 0.878 86 L CB 0.293 42.362 42.059 0.017 0.000 1.127 86 L HN 0.274 nan 8.230 nan 0.000 0.492 87 T N -0.523 114.061 114.554 0.050 0.000 2.864 87 T HA 0.162 4.515 4.350 0.006 0.000 0.289 87 T C 0.885 175.629 174.700 0.074 0.000 1.082 87 T CA -0.090 62.041 62.100 0.052 0.000 1.009 87 T CB 1.846 70.739 68.868 0.043 0.000 1.234 87 T HN 0.708 nan 8.240 nan 0.000 0.526 88 S N 0.057 115.800 115.700 0.071 0.000 2.474 88 S HA -0.093 4.380 4.470 0.006 0.000 0.235 88 S C 1.554 176.211 174.600 0.095 0.000 0.997 88 S CA 1.097 59.350 58.200 0.087 0.000 0.949 88 S CB -0.322 62.924 63.200 0.077 0.000 0.766 88 S HN 0.658 nan 8.310 nan 0.000 0.517 89 E N 1.811 122.062 120.200 0.085 0.000 2.268 89 E HA -0.086 4.268 4.350 0.006 0.000 0.195 89 E C 0.950 177.629 176.600 0.132 0.000 0.995 89 E CA 1.081 57.535 56.400 0.090 0.000 0.836 89 E CB -0.256 29.484 29.700 0.067 0.000 0.763 89 E HN 0.550 nan 8.360 nan 0.000 0.491 90 D N -0.579 119.912 120.400 0.152 0.000 2.339 90 D HA -0.003 4.641 4.640 0.006 0.000 0.217 90 D C -0.186 176.273 176.300 0.265 0.000 1.050 90 D CA 0.310 54.448 54.000 0.231 0.000 0.856 90 D CB 0.226 41.136 40.800 0.184 0.000 0.922 90 D HN 0.019 nan 8.370 nan 0.000 0.518 91 T N 1.604 116.267 114.554 0.182 0.000 2.769 91 T HA 0.463 4.817 4.350 0.006 0.000 0.293 91 T C 0.247 175.019 174.700 0.121 0.000 0.931 91 T CA -0.001 62.199 62.100 0.166 0.000 1.139 91 T CB 0.883 69.833 68.868 0.136 0.000 0.881 91 T HN 0.166 nan 8.240 nan 0.000 0.532 92 A N 3.410 126.295 122.820 0.107 0.000 2.462 92 A HA 0.601 4.925 4.320 0.006 0.000 0.299 92 A C -1.430 176.066 177.584 -0.147 0.000 1.047 92 A CA -0.764 51.234 52.037 -0.065 0.000 0.581 92 A CB 0.542 19.424 19.000 -0.196 0.000 1.466 92 A HN 0.521 nan 8.150 nan 0.000 0.616 93 V N 0.695 120.447 119.914 -0.270 0.000 2.427 93 V HA 0.533 4.657 4.120 0.006 0.000 0.286 93 V C -1.249 174.564 176.094 -0.467 0.000 1.034 93 V CA -0.097 62.042 62.300 -0.269 0.000 0.893 93 V CB 0.756 32.445 31.823 -0.224 0.000 0.982 93 V HN 0.630 nan 8.190 nan 0.000 0.452 94 Y N 4.051 124.296 120.300 -0.092 0.000 2.335 94 Y HA 0.634 5.187 4.550 0.006 0.000 0.338 94 Y C -0.420 175.524 175.900 0.074 0.000 0.977 94 Y CA -0.544 57.609 58.100 0.090 0.000 1.114 94 Y CB 1.423 39.988 38.460 0.174 0.000 1.182 94 Y HN 0.532 nan 8.280 nan 0.000 0.463 95 Y N 1.720 122.248 120.300 0.380 0.000 2.468 95 Y HA 0.588 5.141 4.550 0.005 0.000 0.342 95 Y C 0.048 175.854 175.900 -0.157 0.000 1.021 95 Y CA -1.312 56.901 58.100 0.189 0.000 1.079 95 Y CB 1.498 40.134 38.460 0.294 0.000 1.226 95 Y HN 0.701 nan 8.280 nan 0.000 0.460 96 c N 0.708 119.076 118.600 -0.388 0.000 2.411 96 c HA 1.021 5.595 4.570 0.006 0.000 0.330 96 c C -0.250 173.438 174.090 -0.671 0.000 1.224 96 c CA -0.791 54.944 56.329 -0.990 0.000 1.770 96 c CB 0.267 41.915 42.510 -1.437 0.000 2.297 96 c HN 1.018 nan 8.230 nan 0.000 0.507 97 A N 2.915 125.240 122.820 -0.825 0.000 2.486 97 A HA 0.818 5.142 4.320 0.006 0.000 0.300 97 A C -0.687 176.492 177.584 -0.675 0.000 1.048 97 A CA -0.630 50.806 52.037 -1.002 0.000 0.696 97 A CB 1.141 18.925 19.000 -2.025 0.000 1.278 97 A HN 1.044 nan 8.150 nan 0.000 0.405 98 R N 0.942 121.141 120.500 -0.502 0.000 2.357 98 R HA 0.383 4.727 4.340 0.006 0.000 0.296 98 R C -1.351 174.849 176.300 -0.167 0.000 1.052 98 R CA -0.235 55.671 56.100 -0.323 0.000 0.988 98 R CB 0.702 30.704 30.300 -0.497 0.000 1.025 98 R HN 0.696 nan 8.270 nan 0.000 0.469 99 D N 2.578 123.010 120.400 0.054 0.000 2.472 99 D HA 0.044 4.688 4.640 0.006 0.000 0.234 99 D C 1.026 177.333 176.300 0.011 0.000 1.088 99 D CA -0.369 53.729 54.000 0.164 0.000 0.882 99 D CB 1.541 42.580 40.800 0.397 0.000 1.037 99 D HN 0.635 nan 8.370 nan 0.000 0.520 100 T N 1.600 116.084 114.554 -0.118 0.000 2.929 100 T HA 0.046 4.399 4.350 0.006 0.000 0.271 100 T C 1.354 175.884 174.700 -0.284 0.000 1.085 100 T CA 1.159 63.170 62.100 -0.147 0.000 1.125 100 T CB -0.092 68.547 68.868 -0.382 0.000 0.874 100 T HN 0.859 nan 8.240 nan 0.000 0.494 101 A N -0.655 121.984 122.820 -0.303 0.000 3.832 101 A HA 0.187 4.510 4.320 0.006 0.000 0.201 101 A C 1.559 179.010 177.584 -0.222 0.000 1.071 101 A CA 0.661 52.521 52.037 -0.296 0.000 1.793 101 A CB -1.818 16.990 19.000 -0.321 0.000 0.776 101 A HN 1.444 nan 8.150 nan 0.000 0.723 102 A N -1.785 120.892 122.820 -0.237 0.000 2.074 102 A HA 0.637 4.961 4.320 0.006 0.000 0.200 102 A C 0.452 178.110 177.584 0.124 0.000 1.335 102 A CA 1.634 53.660 52.037 -0.019 0.000 0.922 102 A CB 0.334 19.438 19.000 0.173 0.000 0.972 102 A HN 1.915 nan 8.150 nan 0.000 0.475 103 Y N -4.735 115.452 120.300 -0.188 0.000 2.871 103 Y HA 0.710 5.263 4.550 0.005 0.000 0.331 103 Y C -1.355 174.462 175.900 -0.139 0.000 1.378 103 Y CA -2.912 55.045 58.100 -0.239 0.000 1.079 103 Y CB 0.055 38.430 38.460 -0.142 0.000 1.441 103 Y HN -0.137 nan 8.280 nan 0.000 0.446 104 F N 2.789 122.745 119.950 0.010 0.000 2.334 104 F HA 0.292 4.822 4.527 0.005 0.000 0.367 104 F C 0.810 176.576 175.800 -0.058 0.000 1.115 104 F CA -1.726 56.167 58.000 -0.177 0.000 1.116 104 F CB 0.848 39.708 39.000 -0.234 0.000 1.230 104 F HN 0.675 nan 8.300 nan 0.000 0.484 105 D N 1.307 121.641 120.400 -0.110 0.000 2.346 105 D HA -0.067 4.577 4.640 0.006 0.000 0.206 105 D C -0.350 175.535 176.300 -0.693 0.000 1.001 105 D CA 0.574 54.388 54.000 -0.311 0.000 0.871 105 D CB 0.016 40.513 40.800 -0.506 0.000 0.943 105 D HN 0.265 nan 8.370 nan 0.000 0.518 106 Y N -0.747 119.504 120.300 -0.082 0.000 2.386 106 Y HA 0.426 4.978 4.550 0.004 0.000 0.334 106 Y C -0.960 174.843 175.900 -0.162 0.000 1.002 106 Y CA -1.289 56.776 58.100 -0.059 0.000 1.068 106 Y CB 1.250 39.609 38.460 -0.167 0.000 1.203 106 Y HN -0.214 nan 8.280 nan 0.000 0.443 107 W N 1.360 122.693 121.300 0.056 0.000 2.666 107 W HA 0.704 5.367 4.660 0.006 0.000 0.334 107 W C 0.470 177.016 176.519 0.044 0.000 1.051 107 W CA -1.063 56.270 57.345 -0.019 0.000 1.224 107 W CB 1.732 31.144 29.460 -0.080 0.000 1.405 107 W HN 0.721 nan 8.180 nan 0.000 0.513 108 G N 1.587 110.522 108.800 0.225 0.000 2.634 108 G HA2 0.161 4.125 3.960 0.006 0.000 0.255 108 G HA3 0.161 4.125 3.960 0.006 0.000 0.255 108 G C 0.729 175.813 174.900 0.307 0.000 1.205 108 G CA -0.417 44.789 45.100 0.176 0.000 0.884 108 G HN 0.563 nan 8.290 nan 0.000 0.549 109 Q N 0.118 120.034 119.800 0.193 0.000 2.488 109 Q HA 0.177 4.521 4.340 0.006 0.000 0.211 109 Q C 0.859 176.947 176.000 0.147 0.000 0.967 109 Q CA 0.958 56.874 55.803 0.188 0.000 0.926 109 Q CB -0.449 28.347 28.738 0.097 0.000 0.992 109 Q HN 1.806 nan 8.270 nan 0.000 0.506 110 G N 0.392 109.223 108.800 0.051 0.000 2.777 110 G HA2 -0.151 3.812 3.960 0.006 0.000 0.686 110 G HA3 -0.151 3.812 3.960 0.006 0.000 0.686 110 G C -0.855 173.955 174.900 -0.149 0.000 1.177 110 G CA -0.199 44.704 45.100 -0.328 0.000 0.775 110 G HN 0.224 nan 8.290 nan 0.000 0.613 111 T N 2.008 116.516 114.554 -0.077 0.000 2.792 111 T HA 0.625 4.979 4.350 0.006 0.000 0.280 111 T C 0.399 175.131 174.700 0.053 0.000 0.990 111 T CA -0.148 61.971 62.100 0.031 0.000 0.960 111 T CB 1.517 70.459 68.868 0.123 0.000 0.939 111 T HN 0.763 nan 8.240 nan 0.000 0.439 112 T N 4.314 118.877 114.554 0.015 0.000 2.739 112 T HA 0.338 4.692 4.350 0.006 0.000 0.298 112 T C -0.169 174.571 174.700 0.067 0.000 0.929 112 T CA -0.461 61.652 62.100 0.021 0.000 1.014 112 T CB -0.111 68.736 68.868 -0.036 0.000 0.914 112 T HN 0.290 nan 8.240 nan 0.000 0.509 113 L N 4.773 126.094 121.223 0.163 0.000 2.272 113 L HA 0.525 4.868 4.340 0.006 0.000 0.289 113 L C -0.138 176.810 176.870 0.130 0.000 1.032 113 L CA 0.124 55.055 54.840 0.152 0.000 0.810 113 L CB 1.115 43.307 42.059 0.221 0.000 1.205 113 L HN 0.486 nan 8.230 nan 0.000 0.422 114 T N 4.468 119.071 114.554 0.081 0.000 2.792 114 T HA 0.555 4.909 4.350 0.006 0.000 0.280 114 T C -0.656 174.114 174.700 0.116 0.000 0.990 114 T CA -0.450 61.704 62.100 0.091 0.000 0.960 114 T CB 1.552 70.436 68.868 0.026 0.000 0.939 114 T HN 0.311 nan 8.240 nan 0.000 0.439 115 V N 3.180 123.174 119.914 0.134 0.000 2.357 115 V HA 0.793 4.917 4.120 0.006 0.000 0.284 115 V C 0.020 176.200 176.094 0.143 0.000 1.018 115 V CA -0.199 62.172 62.300 0.119 0.000 0.841 115 V CB 1.152 33.033 31.823 0.097 0.000 0.991 115 V HN 1.006 nan 8.190 nan 0.000 0.437 116 S N 3.259 119.048 115.700 0.149 0.000 2.636 116 S HA 0.404 4.877 4.470 0.006 0.000 0.266 116 S C 0.452 175.113 174.600 0.102 0.000 1.147 116 S CA 0.096 58.385 58.200 0.149 0.000 0.815 116 S CB 2.061 65.427 63.200 0.276 0.000 1.119 116 S HN 0.448 nan 8.310 nan 0.000 0.470 117 S N 0.693 116.418 115.700 0.043 0.000 2.502 117 S HA 0.455 4.929 4.470 0.006 0.000 0.215 117 S C 0.870 175.456 174.600 -0.022 0.000 1.009 117 S CA 0.324 58.531 58.200 0.011 0.000 0.908 117 S CB -0.019 63.173 63.200 -0.013 0.000 0.801 117 S HN 1.024 nan 8.310 nan 0.000 0.505 118 A N 2.345 125.106 122.820 -0.098 0.000 2.507 118 A HA 0.269 4.593 4.320 0.006 0.000 0.235 118 A C 0.385 177.941 177.584 -0.047 0.000 1.070 118 A CA 0.341 52.229 52.037 -0.248 0.000 0.768 118 A CB 0.228 18.702 19.000 -0.877 0.000 1.011 118 A HN 0.097 nan 8.150 nan 0.000 0.502 119 K N 0.903 121.276 120.400 -0.045 0.000 2.098 119 K HA 0.380 4.704 4.320 0.006 0.000 0.258 119 K C 0.104 176.824 176.600 0.200 0.000 0.973 119 K CA -0.249 56.085 56.287 0.078 0.000 0.898 119 K CB 1.167 33.689 32.500 0.037 0.000 1.057 119 K HN 0.730 nan 8.250 nan 0.000 0.447 120 T N 1.985 116.679 114.554 0.233 0.000 2.928 120 T HA 0.159 4.513 4.350 0.006 0.000 0.305 120 T C -0.097 174.747 174.700 0.239 0.000 1.035 120 T CA 0.357 62.636 62.100 0.298 0.000 1.145 120 T CB 0.217 69.218 68.868 0.222 0.000 0.963 120 T HN 0.404 nan 8.240 nan 0.000 0.545 121 T N 5.385 120.108 114.554 0.282 0.000 3.071 121 T HA 0.427 4.781 4.350 0.006 0.000 0.311 121 T C -2.743 172.011 174.700 0.089 0.000 1.042 121 T CA -1.107 61.090 62.100 0.163 0.000 1.028 121 T CB 2.139 71.080 68.868 0.121 0.000 1.068 121 T HN 0.327 nan 8.240 nan 0.000 0.451 122 P HA 0.351 nan 4.420 nan 0.000 0.274 122 P C -2.741 174.520 177.300 -0.065 0.000 1.231 122 P CA -1.552 61.529 63.100 -0.033 0.000 0.790 122 P CB 0.184 31.904 31.700 0.033 0.000 0.951 123 P HA 0.211 nan 4.420 nan 0.000 0.280 123 P C -0.567 176.669 177.300 -0.107 0.000 1.272 123 P CA -0.369 62.694 63.100 -0.062 0.000 0.819 123 P CB 0.843 32.486 31.700 -0.094 0.000 1.122 124 S N -0.481 115.108 115.700 -0.184 0.000 2.537 124 S HA 0.489 4.963 4.470 0.006 0.000 0.301 124 S C -0.399 173.891 174.600 -0.516 0.000 1.092 124 S CA -0.592 57.406 58.200 -0.337 0.000 1.048 124 S CB 1.080 64.018 63.200 -0.437 0.000 1.053 124 S HN 0.211 nan 8.310 nan 0.000 0.501 125 V N 3.496 123.143 119.914 -0.445 0.000 2.380 125 V HA 0.365 4.488 4.120 0.006 0.000 0.286 125 V C -1.461 174.541 176.094 -0.153 0.000 1.015 125 V CA -0.676 61.437 62.300 -0.310 0.000 0.834 125 V CB 0.105 31.834 31.823 -0.157 0.000 1.009 125 V HN 0.877 nan 8.190 nan 0.000 0.428 126 Y N 6.181 126.500 120.300 0.032 0.000 2.331 126 Y HA 0.473 5.026 4.550 0.006 0.000 0.338 126 Y C -1.941 173.990 175.900 0.051 0.000 0.976 126 Y CA -2.874 55.250 58.100 0.040 0.000 1.137 126 Y CB 2.036 40.521 38.460 0.041 0.000 1.172 126 Y HN 0.412 nan 8.280 nan 0.000 0.478 127 P HA 0.104 nan 4.420 nan 0.000 0.272 127 P C -0.891 176.493 177.300 0.139 0.000 1.223 127 P CA -0.035 63.160 63.100 0.158 0.000 0.784 127 P CB 1.524 33.314 31.700 0.149 0.000 0.923 128 L N 1.671 122.958 121.223 0.107 0.000 2.401 128 L HA 0.554 4.898 4.340 0.006 0.000 0.263 128 L C 0.349 177.212 176.870 -0.012 0.000 1.004 128 L CA -0.747 54.132 54.840 0.064 0.000 0.881 128 L CB 1.371 43.475 42.059 0.074 0.000 1.219 128 L HN 0.356 nan 8.230 nan 0.000 0.441 129 A N 3.937 126.761 122.820 0.008 0.000 2.306 129 A HA 0.769 5.092 4.320 0.006 0.000 0.330 129 A C -1.113 176.480 177.584 0.016 0.000 1.146 129 A CA -1.201 50.823 52.037 -0.022 0.000 0.827 129 A CB 0.537 19.625 19.000 0.146 0.000 1.178 129 A HN 0.581 nan 8.150 nan 0.000 0.490 130 P HA -0.203 nan 4.420 nan 0.000 0.214 130 P C 1.100 178.435 177.300 0.059 0.000 1.172 130 P CA 2.182 65.302 63.100 0.034 0.000 0.925 130 P CB -0.184 31.556 31.700 0.067 0.000 0.793 131 G N -1.639 107.218 108.800 0.095 0.000 2.160 131 G HA2 -0.207 3.756 3.960 0.006 0.000 0.251 131 G HA3 -0.207 3.756 3.960 0.006 0.000 0.251 131 G C 0.617 175.551 174.900 0.057 0.000 1.008 131 G CA 0.620 45.766 45.100 0.076 0.000 0.724 131 G HN 0.554 nan 8.290 nan 0.000 0.514 132 S N -1.393 114.342 115.700 0.059 0.000 6.091 132 S HA 0.628 5.102 4.470 0.006 0.000 0.111 132 S C 1.365 175.992 174.600 0.045 0.000 1.151 132 S CA 1.325 59.551 58.200 0.044 0.000 1.412 132 S CB -0.653 62.566 63.200 0.032 0.000 2.012 132 S HN 2.327 nan 8.310 nan 0.000 0.574 138 S N 2.048 117.757 115.700 0.015 0.000 2.348 138 S HA 0.121 4.595 4.470 0.006 0.000 0.221 138 S C 0.789 175.397 174.600 0.013 0.000 1.033 138 S CA 0.975 59.183 58.200 0.012 0.000 1.010 138 S CB 0.081 63.285 63.200 0.007 0.000 0.891 138 S HN 0.576 nan 8.310 nan 0.000 0.442 139 M N 0.959 120.563 119.600 0.008 0.000 2.471 139 M HA 0.494 4.977 4.480 0.006 0.000 0.309 139 M C -1.310 174.993 176.300 0.005 0.000 1.186 139 M CA -0.540 54.759 55.300 -0.001 0.000 1.008 139 M CB 1.999 34.592 32.600 -0.013 0.000 1.551 139 M HN -0.071 nan 8.290 nan 0.000 0.477 140 V N 1.096 121.002 119.914 -0.013 0.000 2.488 140 V HA 0.348 4.472 4.120 0.006 0.000 0.293 140 V C -0.752 175.277 176.094 -0.108 0.000 1.027 140 V CA -0.624 61.661 62.300 -0.025 0.000 0.862 140 V CB 1.938 33.784 31.823 0.039 0.000 1.008 140 V HN 0.893 nan 8.190 nan 0.000 0.428 141 T N 7.061 121.542 114.554 -0.121 0.000 2.797 141 T HA 0.797 5.151 4.350 0.006 0.000 0.279 141 T C -0.391 174.176 174.700 -0.221 0.000 0.991 141 T CA -0.361 61.643 62.100 -0.160 0.000 0.979 141 T CB 1.120 69.935 68.868 -0.087 0.000 0.943 141 T HN 0.618 nan 8.240 nan 0.000 0.444 142 L N 0.239 121.280 121.223 -0.303 0.000 2.359 142 L HA 1.075 5.419 4.340 0.006 0.000 0.256 142 L C -0.149 176.590 176.870 -0.218 0.000 1.026 142 L CA -1.181 53.471 54.840 -0.314 0.000 0.828 142 L CB 1.958 43.684 42.059 -0.554 0.000 1.406 142 L HN 0.737 nan 8.230 nan 0.000 0.413 143 G N -1.045 107.726 108.800 -0.049 0.000 2.949 143 G HA2 0.626 4.590 3.960 0.006 0.000 0.285 143 G HA3 0.626 4.590 3.960 0.006 0.000 0.285 143 G C -2.014 173.085 174.900 0.332 0.000 1.395 143 G CA -0.677 44.515 45.100 0.153 0.000 0.901 143 G HN 0.797 nan 8.290 nan 0.000 0.519 144 c N -0.340 118.497 118.600 0.396 0.000 2.626 144 c HA 0.791 5.364 4.570 0.006 0.000 0.310 144 c C -1.180 173.009 174.090 0.165 0.000 1.191 144 c CA -0.666 55.810 56.329 0.246 0.000 1.517 144 c CB 0.871 43.445 42.510 0.106 0.000 2.102 144 c HN 0.739 nan 8.230 nan 0.000 0.479 145 L N 6.204 127.491 121.223 0.107 0.000 2.353 145 L HA 0.571 4.915 4.340 0.006 0.000 0.270 145 L C -0.678 176.186 176.870 -0.010 0.000 1.003 145 L CA 0.018 54.911 54.840 0.089 0.000 0.862 145 L CB 1.330 43.475 42.059 0.144 0.000 1.221 145 L HN 0.521 nan 8.230 nan 0.000 0.430 146 V N 4.980 124.906 119.914 0.020 0.000 2.356 146 V HA 0.315 4.439 4.120 0.006 0.000 0.258 146 V C 0.310 176.466 176.094 0.103 0.000 1.065 146 V CA -0.404 61.895 62.300 -0.000 0.000 0.935 146 V CB 0.431 32.252 31.823 -0.003 0.000 1.061 146 V HN 0.700 nan 8.190 nan 0.000 0.484 147 K N 3.693 124.083 120.400 -0.017 0.000 2.207 147 K HA 0.637 4.960 4.320 0.006 0.000 0.255 147 K C 0.654 177.284 176.600 0.049 0.000 0.941 147 K CA 0.083 56.391 56.287 0.034 0.000 0.825 147 K CB 1.543 34.046 32.500 0.006 0.000 1.119 147 K HN 0.867 nan 8.250 nan 0.000 0.430 148 G N 3.606 112.432 108.800 0.043 0.000 2.370 148 G HA2 -0.267 3.697 3.960 0.006 0.000 0.295 148 G HA3 -0.267 3.697 3.960 0.006 0.000 0.295 148 G C -0.853 174.086 174.900 0.065 0.000 1.045 148 G CA 0.915 46.023 45.100 0.013 0.000 1.199 148 G HN 0.647 nan 8.290 nan 0.000 0.513 149 Y N -1.768 118.547 120.300 0.025 0.000 2.598 149 Y HA 0.898 5.452 4.550 0.007 0.000 0.340 149 Y C -0.505 175.543 175.900 0.247 0.000 1.038 149 Y CA -2.995 55.056 58.100 -0.082 0.000 1.100 149 Y CB 1.607 39.818 38.460 -0.415 0.000 1.281 149 Y HN 0.474 nan 8.280 nan 0.000 0.488 150 F N 2.564 122.655 119.950 0.236 0.000 2.690 150 F HA 0.555 5.086 4.527 0.007 0.000 0.311 150 F C -2.957 173.127 175.800 0.472 0.000 1.111 150 F CA -1.807 56.412 58.000 0.364 0.000 1.003 150 F CB 2.269 41.355 39.000 0.143 0.000 1.283 150 F HN 0.455 nan 8.300 nan 0.000 0.442 151 P HA 0.278 nan 4.420 nan 0.000 0.321 151 P C -1.105 176.144 177.300 -0.085 0.000 1.304 151 P CA -0.248 62.420 63.100 -0.721 0.000 0.759 151 P CB 1.252 32.569 31.700 -0.638 0.000 1.385 152 E N 0.097 120.135 120.200 -0.270 0.000 2.349 152 E HA 0.316 4.669 4.350 0.006 0.000 0.262 152 E C -1.825 174.703 176.600 -0.120 0.000 1.088 152 E CA -1.251 55.043 56.400 -0.176 0.000 0.899 152 E CB 0.279 29.759 29.700 -0.366 0.000 1.044 152 E HN 0.445 nan 8.360 nan 0.000 0.420 153 P HA 0.350 nan 4.420 nan 0.000 0.321 153 P C -1.302 175.941 177.300 -0.095 0.000 1.259 153 P CA -0.583 62.480 63.100 -0.062 0.000 0.864 153 P CB 1.431 33.081 31.700 -0.085 0.000 1.355 154 V N -3.625 116.194 119.914 -0.159 0.000 2.914 154 V HA 0.876 4.999 4.120 0.006 0.000 0.314 154 V C -0.398 175.602 176.094 -0.157 0.000 1.084 154 V CA -0.703 61.457 62.300 -0.233 0.000 0.963 154 V CB 1.168 32.677 31.823 -0.524 0.000 1.025 154 V HN 0.785 nan 8.190 nan 0.000 0.432 155 T N 0.041 114.511 114.554 -0.140 0.000 2.885 155 T HA 0.840 5.194 4.350 0.006 0.000 0.285 155 T C -0.718 173.904 174.700 -0.131 0.000 1.019 155 T CA -0.777 61.259 62.100 -0.107 0.000 1.010 155 T CB 1.703 70.521 68.868 -0.084 0.000 1.022 155 T HN 0.950 nan 8.240 nan 0.000 0.466 156 V N 2.475 122.319 119.914 -0.117 0.000 2.577 156 V HA 0.651 4.775 4.120 0.006 0.000 0.303 156 V C -0.175 175.808 176.094 -0.186 0.000 1.042 156 V CA -0.591 61.598 62.300 -0.185 0.000 0.872 156 V CB 1.894 33.619 31.823 -0.163 0.000 0.998 156 V HN 1.221 nan 8.190 nan 0.000 0.423 157 T N 2.589 116.967 114.554 -0.294 0.000 2.916 157 T HA 0.637 4.991 4.350 0.006 0.000 0.292 157 T C -1.398 173.042 174.700 -0.433 0.000 1.064 157 T CA -0.547 61.429 62.100 -0.207 0.000 1.011 157 T CB 1.783 70.597 68.868 -0.091 0.000 1.152 157 T HN 0.539 nan 8.240 nan 0.000 0.510 158 W N 1.762 123.055 121.300 -0.012 0.000 2.600 158 W HA 0.466 5.126 4.660 0.000 0.000 0.325 158 W C 0.275 176.795 176.519 0.002 0.000 1.034 158 W CA -0.630 56.712 57.345 -0.005 0.000 1.226 158 W CB 0.575 30.027 29.460 -0.012 0.000 1.379 158 W HN 0.715 nan 8.180 nan 0.000 0.466 159 N N 1.502 120.320 118.700 0.198 0.000 2.741 159 N HA -0.245 4.498 4.740 0.006 0.000 0.251 159 N C 0.170 175.724 175.510 0.073 0.000 1.112 159 N CA 1.549 54.677 53.050 0.129 0.000 0.750 159 N CB -1.735 36.836 38.487 0.141 0.000 1.119 159 N HN 0.532 nan 8.380 nan 0.000 0.561 160 S N -2.402 113.321 115.700 0.039 0.000 3.748 160 S HA -0.084 4.389 4.470 0.006 0.000 0.329 160 S C 1.292 175.908 174.600 0.026 0.000 1.104 160 S CA 1.778 59.985 58.200 0.012 0.000 0.954 160 S CB -1.465 61.740 63.200 0.009 0.000 0.910 160 S HN 1.566 nan 8.310 nan 0.000 0.494 161 G N -0.739 108.092 108.800 0.051 0.000 2.436 161 G HA2 -0.219 3.745 3.960 0.006 0.000 0.204 161 G HA3 -0.219 3.745 3.960 0.006 0.000 0.204 161 G C 0.046 174.986 174.900 0.067 0.000 1.026 161 G CA -0.031 45.101 45.100 0.052 0.000 0.658 161 G HN 1.156 nan 8.290 nan 0.000 0.499 162 S N 1.151 116.892 115.700 0.069 0.000 2.558 162 S HA 0.468 4.942 4.470 0.006 0.000 0.288 162 S C 0.377 175.024 174.600 0.079 0.000 1.318 162 S CA 0.835 59.073 58.200 0.063 0.000 1.056 162 S CB 1.405 64.642 63.200 0.062 0.000 0.853 162 S HN 2.056 nan 8.310 nan 0.000 0.505 163 L N 2.653 123.904 121.223 0.047 0.000 2.626 163 L HA -0.197 4.147 4.340 0.006 0.000 0.619 163 L C 0.279 177.165 176.870 0.027 0.000 1.001 163 L CA 0.620 55.476 54.840 0.026 0.000 1.326 163 L CB -1.650 40.426 42.059 0.028 0.000 1.890 163 L HN 0.655 nan 8.230 nan 0.000 0.909 164 S N 0.980 116.681 115.700 0.001 0.000 2.694 164 S HA 0.207 4.681 4.470 0.006 0.000 0.225 164 S C 0.649 175.223 174.600 -0.043 0.000 1.012 164 S CA 0.704 58.903 58.200 -0.001 0.000 0.896 164 S CB 0.341 63.542 63.200 0.002 0.000 0.838 164 S HN 0.939 nan 8.310 nan 0.000 0.604 165 S N 0.073 115.739 115.700 -0.056 0.000 2.587 165 S HA 0.400 4.873 4.470 0.006 0.000 0.260 165 S C 1.239 175.751 174.600 -0.146 0.000 1.353 165 S CA 0.696 58.842 58.200 -0.089 0.000 0.995 165 S CB -0.039 63.120 63.200 -0.069 0.000 0.912 165 S HN 1.070 nan 8.310 nan 0.000 0.568 166 G N 0.094 108.774 108.800 -0.201 0.000 2.179 166 G HA2 -0.187 3.776 3.960 0.006 0.000 0.257 166 G HA3 -0.187 3.776 3.960 0.006 0.000 0.257 166 G C -0.147 174.538 174.900 -0.359 0.000 1.010 166 G CA 0.317 45.255 45.100 -0.271 0.000 0.736 166 G HN 0.908 nan 8.290 nan 0.000 0.513 167 V N -0.102 119.600 119.914 -0.353 0.000 2.555 167 V HA 0.668 4.792 4.120 0.006 0.000 0.302 167 V C -0.085 175.838 176.094 -0.285 0.000 1.038 167 V CA -0.790 61.340 62.300 -0.285 0.000 0.887 167 V CB 1.931 33.690 31.823 -0.106 0.000 0.991 167 V HN 0.418 nan 8.190 nan 0.000 0.434 168 H N 1.467 120.454 119.070 -0.138 0.000 2.924 168 H HA 0.490 5.051 4.556 0.008 0.000 0.333 168 H C -0.822 174.283 175.328 -0.372 0.000 0.979 168 H CA -0.525 55.336 56.048 -0.312 0.000 1.326 168 H CB 1.879 31.400 29.762 -0.401 0.000 1.600 168 H HN 0.613 nan 8.280 nan 0.000 0.520 169 T N 4.484 118.900 114.554 -0.231 0.000 2.786 169 T HA 0.267 4.621 4.350 0.006 0.000 0.283 169 T C -0.369 174.147 174.700 -0.307 0.000 0.992 169 T CA -0.659 61.358 62.100 -0.138 0.000 0.954 169 T CB 0.300 69.178 68.868 0.018 0.000 0.934 169 T HN 0.206 nan 8.240 nan 0.000 0.440 170 F N 3.441 123.442 119.950 0.085 0.000 2.389 170 F HA 0.413 4.945 4.527 0.008 0.000 0.337 170 F C -1.801 174.035 175.800 0.059 0.000 1.112 170 F CA -2.546 55.486 58.000 0.053 0.000 1.192 170 F CB 0.005 39.035 39.000 0.050 0.000 1.185 170 F HN 0.314 nan 8.300 nan 0.000 0.552 171 P HA 0.156 nan 4.420 nan 0.000 0.268 171 P C -0.803 176.593 177.300 0.160 0.000 1.205 171 P CA -0.257 62.922 63.100 0.131 0.000 0.771 171 P CB 0.519 32.278 31.700 0.098 0.000 0.858 172 A N 2.867 125.771 122.820 0.140 0.000 2.425 172 A HA 0.484 4.807 4.320 0.006 0.000 0.242 172 A C 0.120 177.820 177.584 0.193 0.000 1.077 172 A CA -0.060 52.083 52.037 0.176 0.000 0.781 172 A CB -0.112 18.975 19.000 0.146 0.000 1.020 172 A HN 0.447 nan 8.150 nan 0.000 0.494 173 V N -0.249 119.799 119.914 0.223 0.000 3.040 173 V HA 0.629 4.753 4.120 0.006 0.000 0.312 173 V C -0.528 175.671 176.094 0.175 0.000 1.115 173 V CA -1.181 61.233 62.300 0.191 0.000 0.998 173 V CB 1.522 33.410 31.823 0.107 0.000 1.042 173 V HN 0.705 nan 8.190 nan 0.000 0.433 174 L N 2.292 123.556 121.223 0.068 0.000 2.325 174 L HA 0.358 4.702 4.340 0.006 0.000 0.284 174 L C 1.313 178.134 176.870 -0.081 0.000 1.089 174 L CA 0.813 55.576 54.840 -0.128 0.000 0.836 174 L CB 0.638 42.605 42.059 -0.153 0.000 1.184 174 L HN 1.003 nan 8.230 nan 0.000 0.444 175 Q N 1.787 121.532 119.800 -0.092 0.000 2.402 175 Q HA 0.054 4.398 4.340 0.006 0.000 0.206 175 Q C 0.514 176.471 176.000 -0.072 0.000 0.919 175 Q CA 0.787 56.558 55.803 -0.053 0.000 0.923 175 Q CB 0.545 29.266 28.738 -0.028 0.000 1.048 175 Q HN 0.919 nan 8.270 nan 0.000 0.515 176 S N -1.535 114.094 115.700 -0.118 0.000 4.438 176 S HA 0.017 4.491 4.470 0.006 0.000 0.233 176 S C 0.277 174.768 174.600 -0.181 0.000 1.080 176 S CA 0.050 58.180 58.200 -0.118 0.000 1.101 176 S CB -0.358 62.786 63.200 -0.094 0.000 1.989 176 S HN 0.070 nan 8.310 nan 0.000 0.546 177 D N 0.802 121.080 120.400 -0.203 0.000 2.355 177 D HA 0.351 4.995 4.640 0.006 0.000 0.218 177 D C 0.543 176.595 176.300 -0.412 0.000 1.004 177 D CA 0.431 54.250 54.000 -0.301 0.000 0.880 177 D CB -0.226 40.411 40.800 -0.272 0.000 0.911 177 D HN 0.468 nan 8.370 nan 0.000 0.528 178 L N -1.159 119.883 121.223 -0.302 0.000 2.260 178 L HA 0.436 4.779 4.340 0.006 0.000 0.265 178 L C -0.550 176.081 176.870 -0.397 0.000 1.015 178 L CA -1.294 53.383 54.840 -0.271 0.000 0.826 178 L CB 0.855 42.834 42.059 -0.133 0.000 1.373 178 L HN -0.203 nan 8.230 nan 0.000 0.450 179 Y N -0.994 119.133 120.300 -0.288 0.000 2.387 179 Y HA 0.495 5.049 4.550 0.007 0.000 0.330 179 Y C 0.081 175.729 175.900 -0.420 0.000 1.133 179 Y CA -0.430 57.382 58.100 -0.480 0.000 1.152 179 Y CB 2.185 40.044 38.460 -1.003 0.000 1.215 179 Y HN 0.355 nan 8.280 nan 0.000 0.466 180 T N 4.384 118.957 114.554 0.032 0.000 2.886 180 T HA 0.624 4.978 4.350 0.006 0.000 0.292 180 T C -1.565 173.258 174.700 0.205 0.000 1.012 180 T CA -0.648 61.524 62.100 0.119 0.000 0.982 180 T CB 1.085 69.998 68.868 0.076 0.000 1.018 180 T HN 0.549 nan 8.240 nan 0.000 0.451 181 L N 2.580 123.957 121.223 0.257 0.000 2.424 181 L HA 0.877 5.221 4.340 0.006 0.000 0.258 181 L C -0.843 176.150 176.870 0.206 0.000 0.995 181 L CA -0.426 54.563 54.840 0.248 0.000 0.821 181 L CB 2.107 44.349 42.059 0.305 0.000 1.383 181 L HN 0.760 nan 8.230 nan 0.000 0.410 182 S N 1.645 117.494 115.700 0.248 0.000 2.599 182 S HA 0.859 5.332 4.470 0.006 0.000 0.287 182 S C -0.970 173.879 174.600 0.416 0.000 1.105 182 S CA -0.529 57.831 58.200 0.268 0.000 0.899 182 S CB 1.896 65.209 63.200 0.189 0.000 1.100 182 S HN 0.802 nan 8.310 nan 0.000 0.482 183 S N 0.642 116.580 115.700 0.398 0.000 2.540 183 S HA 0.765 5.238 4.470 0.006 0.000 0.275 183 S C -0.997 173.880 174.600 0.462 0.000 1.123 183 S CA -0.331 58.138 58.200 0.449 0.000 0.907 183 S CB 1.391 64.851 63.200 0.434 0.000 1.081 183 S HN 1.603 nan 8.310 nan 0.000 0.476 184 S N 2.659 118.564 115.700 0.342 0.000 2.536 184 S HA 0.876 5.350 4.470 0.006 0.000 0.298 184 S C -1.087 173.387 174.600 -0.210 0.000 1.083 184 S CA -0.559 57.712 58.200 0.118 0.000 0.995 184 S CB 1.472 64.809 63.200 0.228 0.000 1.058 184 S HN 0.656 nan 8.310 nan 0.000 0.488 185 V N 1.752 121.359 119.914 -0.513 0.000 2.823 185 V HA 0.698 4.822 4.120 0.006 0.000 0.312 185 V C -0.470 175.361 176.094 -0.438 0.000 1.072 185 V CA -0.580 61.298 62.300 -0.702 0.000 0.937 185 V CB 2.473 33.505 31.823 -1.319 0.000 1.013 185 V HN 1.069 nan 8.190 nan 0.000 0.430 186 T N 3.024 117.372 114.554 -0.344 0.000 3.068 186 T HA 0.487 4.840 4.350 0.006 0.000 0.364 186 T C -0.539 174.058 174.700 -0.172 0.000 1.161 186 T CA -0.281 61.684 62.100 -0.226 0.000 1.155 186 T CB 0.867 69.630 68.868 -0.174 0.000 1.060 186 T HN 0.429 nan 8.240 nan 0.000 0.513 187 V N 3.212 123.040 119.914 -0.143 0.000 2.850 187 V HA 0.663 4.787 4.120 0.006 0.000 0.315 187 V C -2.129 173.953 176.094 -0.020 0.000 1.064 187 V CA -2.834 59.423 62.300 -0.071 0.000 0.979 187 V CB 1.237 33.038 31.823 -0.036 0.000 1.039 187 V HN 0.492 nan 8.190 nan 0.000 0.452 188 P HA 0.139 nan 4.420 nan 0.000 0.271 188 P C 0.747 178.078 177.300 0.053 0.000 1.218 188 P CA 0.103 63.213 63.100 0.017 0.000 0.780 188 P CB 0.978 32.685 31.700 0.011 0.000 0.901 189 S N 2.610 118.343 115.700 0.055 0.000 2.412 189 S HA -0.274 4.200 4.470 0.006 0.000 0.246 189 S C 2.066 176.717 174.600 0.084 0.000 1.073 189 S CA 2.678 60.927 58.200 0.082 0.000 1.186 189 S CB -1.579 61.653 63.200 0.054 0.000 1.084 189 S HN 0.811 nan 8.310 nan 0.000 0.434 190 S N 1.001 116.730 115.700 0.048 0.000 2.423 190 S HA -0.194 4.279 4.470 0.006 0.000 0.238 190 S C 1.741 176.363 174.600 0.037 0.000 1.028 190 S CA 1.782 59.999 58.200 0.029 0.000 1.000 190 S CB -1.097 62.114 63.200 0.018 0.000 0.797 190 S HN 0.533 nan 8.310 nan 0.000 0.487 191 T N 1.140 115.737 114.554 0.071 0.000 2.623 191 T HA -0.058 4.296 4.350 0.006 0.000 0.254 191 T C 1.240 176.037 174.700 0.162 0.000 1.075 191 T CA 0.966 63.123 62.100 0.095 0.000 1.177 191 T CB -0.816 68.108 68.868 0.093 0.000 0.869 191 T HN 0.686 nan 8.240 nan 0.000 0.403 192 W N 3.750 125.043 121.300 -0.011 0.000 2.272 192 W HA -0.281 4.380 4.660 0.002 0.000 0.344 192 W C -1.143 175.380 176.519 0.008 0.000 1.390 192 W CA 1.858 59.201 57.345 -0.004 0.000 1.331 192 W CB -1.288 28.166 29.460 -0.010 0.000 1.103 192 W HN 0.252 nan 8.180 nan 0.000 0.470 193 P HA -0.264 nan 4.420 nan 0.000 0.199 193 P C 1.887 179.019 177.300 -0.280 0.000 1.085 193 P CA 3.287 66.089 63.100 -0.497 0.000 0.924 193 P CB -0.823 30.710 31.700 -0.278 0.000 0.736 194 S N 0.402 116.019 115.700 -0.138 0.000 2.401 194 S HA -0.206 4.268 4.470 0.006 0.000 0.236 194 S C 1.235 175.808 174.600 -0.046 0.000 1.058 194 S CA 1.085 59.239 58.200 -0.077 0.000 1.151 194 S CB -1.605 61.573 63.200 -0.037 0.000 1.049 194 S HN 0.223 nan 8.310 nan 0.000 0.432 195 E N 1.939 122.140 120.200 0.003 0.000 2.563 195 E HA 0.230 4.584 4.350 0.006 0.000 0.260 195 E C -0.338 176.306 176.600 0.073 0.000 1.391 195 E CA 0.470 56.901 56.400 0.051 0.000 1.079 195 E CB -0.276 29.479 29.700 0.092 0.000 0.984 195 E HN 0.478 nan 8.360 nan 0.000 0.563 196 T N 0.318 114.943 114.554 0.119 0.000 2.892 196 T HA 0.359 4.713 4.350 0.006 0.000 0.311 196 T C -0.404 174.431 174.700 0.226 0.000 1.033 196 T CA -0.597 61.599 62.100 0.159 0.000 0.991 196 T CB 0.832 69.764 68.868 0.106 0.000 0.981 196 T HN 0.088 nan 8.240 nan 0.000 0.457 197 V N 4.190 124.314 119.914 0.351 0.000 2.383 197 V HA 0.576 4.700 4.120 0.006 0.000 0.275 197 V C 0.266 176.567 176.094 0.345 0.000 1.036 197 V CA -0.226 62.273 62.300 0.331 0.000 0.889 197 V CB 1.401 33.388 31.823 0.273 0.000 0.985 197 V HN 0.962 nan 8.190 nan 0.000 0.459 198 T N 3.728 118.483 114.554 0.334 0.000 2.900 198 T HA 0.502 4.855 4.350 0.006 0.000 0.295 198 T C -0.446 174.313 174.700 0.099 0.000 1.044 198 T CA -0.488 61.741 62.100 0.214 0.000 0.995 198 T CB 1.493 70.426 68.868 0.108 0.000 1.072 198 T HN 0.871 nan 8.240 nan 0.000 0.473 199 c N 1.725 120.155 118.600 -0.283 0.000 2.411 199 c HA 0.708 5.281 4.570 0.006 0.000 0.330 199 c C -0.042 173.759 174.090 -0.482 0.000 1.224 199 c CA -1.155 54.627 56.329 -0.912 0.000 1.770 199 c CB -0.059 41.521 42.510 -1.551 0.000 2.297 199 c HN 0.856 nan 8.230 nan 0.000 0.507 200 N N 0.964 119.387 118.700 -0.462 0.000 2.372 200 N HA 0.632 5.376 4.740 0.006 0.000 0.291 200 N C -1.201 174.148 175.510 -0.269 0.000 1.024 200 N CA -0.319 52.570 53.050 -0.268 0.000 0.873 200 N CB 2.120 40.498 38.487 -0.181 0.000 1.206 200 N HN 0.582 nan 8.380 nan 0.000 0.486 201 V N 1.240 121.034 119.914 -0.200 0.000 2.628 201 V HA 0.740 4.864 4.120 0.006 0.000 0.306 201 V C -0.384 175.633 176.094 -0.129 0.000 1.045 201 V CA -0.708 61.483 62.300 -0.182 0.000 0.905 201 V CB 1.583 33.297 31.823 -0.181 0.000 0.997 201 V HN 0.768 nan 8.190 nan 0.000 0.436 202 A N 2.458 125.205 122.820 -0.122 0.000 2.353 202 A HA 0.663 4.987 4.320 0.006 0.000 0.299 202 A C -0.787 176.757 177.584 -0.067 0.000 1.089 202 A CA -0.420 51.566 52.037 -0.084 0.000 0.736 202 A CB 0.814 19.763 19.000 -0.085 0.000 1.195 202 A HN 0.965 nan 8.150 nan 0.000 0.447 203 H N 5.923 124.909 119.070 -0.141 0.000 2.423 203 H HA 0.241 4.801 4.556 0.005 0.000 0.237 203 H C -2.046 173.237 175.328 -0.075 0.000 1.391 203 H CA -1.765 54.197 56.048 -0.143 0.000 1.453 203 H CB 1.439 31.112 29.762 -0.148 0.000 1.484 203 H HN 0.472 nan 8.280 nan 0.000 0.505 204 P HA -0.222 nan 4.420 nan 0.000 0.216 204 P C 1.453 178.628 177.300 -0.208 0.000 1.157 204 P CA 1.758 64.750 63.100 -0.181 0.000 0.880 204 P CB 0.143 31.751 31.700 -0.154 0.000 0.791 205 A N 0.353 122.940 122.820 -0.387 0.000 2.042 205 A HA -0.172 4.151 4.320 0.006 0.000 0.222 205 A C 1.966 179.502 177.584 -0.080 0.000 1.167 205 A CA 2.383 54.263 52.037 -0.262 0.000 0.649 205 A CB -1.237 17.553 19.000 -0.349 0.000 0.809 205 A HN 0.463 nan 8.150 nan 0.000 0.457 206 S N -1.627 114.068 115.700 -0.009 0.000 2.843 206 S HA 0.321 4.795 4.470 0.006 0.000 0.249 206 S C 0.513 175.157 174.600 0.073 0.000 1.047 206 S CA 0.772 59.045 58.200 0.122 0.000 1.042 206 S CB -0.601 62.765 63.200 0.277 0.000 0.936 206 S HN 1.842 nan 8.310 nan 0.000 0.531 207 S N 0.179 115.887 115.700 0.014 0.000 3.425 207 S HA -0.192 4.282 4.470 0.006 0.000 0.377 207 S C -0.023 174.588 174.600 0.019 0.000 0.989 207 S CA 1.016 59.218 58.200 0.003 0.000 1.183 207 S CB -2.581 60.621 63.200 0.004 0.000 0.908 207 S HN 0.658 nan 8.310 nan 0.000 0.472 208 T N 2.339 116.917 114.554 0.040 0.000 2.767 208 T HA 0.544 4.898 4.350 0.006 0.000 0.284 208 T C -0.054 174.649 174.700 0.004 0.000 0.973 208 T CA -0.541 61.582 62.100 0.037 0.000 0.996 208 T CB 1.220 70.132 68.868 0.073 0.000 0.927 208 T HN 0.508 nan 8.240 nan 0.000 0.456 209 K N 2.122 122.515 120.400 -0.012 0.000 2.371 209 K HA 0.817 5.140 4.320 0.006 0.000 0.251 209 K C -1.347 175.231 176.600 -0.036 0.000 0.934 209 K CA -0.880 55.387 56.287 -0.032 0.000 0.798 209 K CB 2.560 35.043 32.500 -0.029 0.000 1.204 209 K HN 0.275 nan 8.250 nan 0.000 0.427 210 V N 1.686 121.565 119.914 -0.058 0.000 3.048 210 V HA 0.307 4.430 4.120 0.006 0.000 0.303 210 V C -1.622 174.425 176.094 -0.079 0.000 1.214 210 V CA -0.989 61.276 62.300 -0.058 0.000 0.984 210 V CB 2.541 34.324 31.823 -0.067 0.000 1.054 210 V HN 0.769 nan 8.190 nan 0.000 0.430 211 D N 2.699 123.064 120.400 -0.057 0.000 2.629 211 D HA 0.526 5.169 4.640 0.006 0.000 0.250 211 D C -0.867 175.411 176.300 -0.037 0.000 1.126 211 D CA -0.608 53.354 54.000 -0.063 0.000 0.852 211 D CB 2.635 43.415 40.800 -0.034 0.000 1.335 211 D HN 0.353 nan 8.370 nan 0.000 0.518 212 K N 1.670 122.040 120.400 -0.051 0.000 2.559 212 K HA 0.197 4.521 4.320 0.006 0.000 0.249 212 K C -0.644 175.991 176.600 0.059 0.000 0.958 212 K CA -0.672 55.618 56.287 0.005 0.000 0.901 212 K CB 1.052 33.548 32.500 -0.006 0.000 1.124 212 K HN 0.152 nan 8.250 nan 0.000 0.437 213 K N 3.631 124.088 120.400 0.096 0.000 2.368 213 K HA 0.123 4.446 4.320 0.006 0.000 0.282 213 K C -0.378 176.348 176.600 0.211 0.000 1.035 213 K CA -0.385 55.996 56.287 0.156 0.000 0.973 213 K CB 0.515 33.094 32.500 0.132 0.000 0.957 213 K HN 0.320 nan 8.250 nan 0.000 0.474 214 K N 4.275 124.854 120.400 0.299 0.000 2.270 214 K HA 0.309 4.632 4.320 0.006 0.000 0.276 214 K C 0.001 176.954 176.600 0.588 0.000 1.023 214 K CA -0.085 56.407 56.287 0.341 0.000 0.955 214 K CB 0.549 33.097 32.500 0.080 0.000 0.975 214 K HN 0.557 nan 8.250 nan 0.000 0.471 215 I N 3.720 124.572 120.570 0.470 0.000 2.656 215 I HA 0.234 4.407 4.170 0.006 0.000 0.292 215 I C -1.850 174.477 176.117 0.349 0.000 1.144 215 I CA -1.952 59.570 61.300 0.370 0.000 1.038 215 I CB 2.345 40.461 38.000 0.193 0.000 1.244 215 I HN 0.504 nan 8.210 nan 0.000 0.420 216 P HA 0.000 nan 4.420 nan 0.000 0.216 216 P CA 0.000 63.244 63.100 0.240 0.000 0.800 216 P CB 0.000 31.793 31.700 0.155 0.000 0.726