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 1jpt_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFNIK EYYMHWVRQA PGKGLEWVGL DATA SEQUENCE IDPEQGNTIY DPKFQDRATI SADNSKNTAY LQMNSLRAED TAVYYcARDT DATA SEQUENCE AAYFDYWGQG TLVTVSSAST KGPSVFPLAP SXXXXXGGTA ALGcLVKDYF DATA SEQUENCE PEPVTVSWNS GALTSGVHTF PAVLQSSGLY SLSSVVTVPS SSLGTQTYIc DATA SEQUENCE NVNHKPSNTK VDKKVEP 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 0.000 176.542 176.600 -0.097 0.000 1.382 1 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 1 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 2 V N 2.646 122.409 119.914 -0.252 0.000 2.637 2 V HA 0.114 4.306 4.120 0.120 0.000 0.296 2 V C 0.317 176.246 176.094 -0.275 0.000 1.046 2 V CA 0.314 62.387 62.300 -0.378 0.000 1.066 2 V CB 0.897 32.059 31.823 -1.103 0.000 0.968 2 V HN 0.524 nan 8.190 nan 0.000 0.483 3 Q N 4.631 124.380 119.800 -0.085 0.000 2.345 3 Q HA 0.633 5.045 4.340 0.120 0.000 0.275 3 Q C -1.521 174.502 176.000 0.038 0.000 1.063 3 Q CA -0.753 55.041 55.803 -0.014 0.000 0.819 3 Q CB 3.148 31.881 28.738 -0.009 0.000 1.356 3 Q HN 0.571 nan 8.270 nan 0.000 0.418 4 L N 1.937 123.192 121.223 0.055 0.000 2.372 4 L HA 0.564 4.976 4.340 0.120 0.000 0.274 4 L C -0.938 175.951 176.870 0.033 0.000 0.988 4 L CA -0.894 53.970 54.840 0.041 0.000 0.833 4 L CB 2.023 44.110 42.059 0.046 0.000 1.236 4 L HN 0.289 nan 8.230 nan 0.000 0.410 5 V N 3.004 122.921 119.914 0.005 0.000 2.378 5 V HA 0.346 4.538 4.120 0.120 0.000 0.288 5 V C -0.069 176.033 176.094 0.014 0.000 1.016 5 V CA -0.628 61.680 62.300 0.014 0.000 0.840 5 V CB 1.867 33.690 31.823 0.000 0.000 0.994 5 V HN 0.697 nan 8.190 nan 0.000 0.431 6 E N 2.689 122.914 120.200 0.042 0.000 2.250 6 E HA 0.781 5.203 4.350 0.120 0.000 0.269 6 E C -0.354 176.278 176.600 0.053 0.000 1.018 6 E CA -0.407 56.038 56.400 0.075 0.000 0.873 6 E CB 2.030 31.808 29.700 0.130 0.000 1.134 6 E HN 0.812 nan 8.360 nan 0.000 0.403 7 S N -0.797 114.938 115.700 0.059 0.000 2.615 7 S HA 0.688 5.231 4.470 0.120 0.000 0.269 7 S C 0.365 174.975 174.600 0.018 0.000 1.161 7 S CA -0.284 57.931 58.200 0.025 0.000 0.817 7 S CB 1.628 64.836 63.200 0.014 0.000 1.131 7 S HN 0.857 nan 8.310 nan 0.000 0.467 8 G N -0.548 108.246 108.800 -0.011 0.000 2.184 8 G HA2 0.111 4.143 3.960 0.120 0.000 0.206 8 G HA3 0.111 4.143 3.960 0.120 0.000 0.206 8 G C 0.628 175.489 174.900 -0.066 0.000 0.995 8 G CA 0.106 45.184 45.100 -0.036 0.000 0.651 8 G HN 1.482 nan 8.290 nan 0.000 0.511 9 G N -0.712 108.056 108.800 -0.054 0.000 2.621 9 G HA2 0.815 4.847 3.960 0.120 0.000 0.271 9 G HA3 0.815 4.847 3.960 0.120 0.000 0.271 9 G C 0.792 175.650 174.900 -0.070 0.000 1.236 9 G CA 1.073 46.135 45.100 -0.064 0.000 0.958 9 G HN 1.882 nan 8.290 nan 0.000 0.512 10 G N -1.682 107.076 108.800 -0.070 0.000 2.280 10 G HA2 0.335 4.367 3.960 0.120 0.000 0.277 10 G HA3 0.335 4.367 3.960 0.120 0.000 0.277 10 G C -1.211 173.656 174.900 -0.056 0.000 1.288 10 G CA -0.219 44.836 45.100 -0.075 0.000 1.075 10 G HN 1.369 nan 8.290 nan 0.000 0.480 11 L N 0.479 121.680 121.223 -0.037 0.000 2.305 11 L HA 0.748 5.160 4.340 0.120 0.000 0.281 11 L C 0.003 176.881 176.870 0.013 0.000 1.085 11 L CA -0.358 54.486 54.840 0.006 0.000 0.813 11 L CB 1.308 43.399 42.059 0.054 0.000 1.157 11 L HN 0.722 nan 8.230 nan 0.000 0.436 12 V N 4.642 124.570 119.914 0.023 0.000 2.789 12 V HA 0.407 4.599 4.120 0.120 0.000 0.311 12 V C -0.314 175.800 176.094 0.034 0.000 1.073 12 V CA -0.857 61.449 62.300 0.010 0.000 0.921 12 V CB 1.818 33.627 31.823 -0.023 0.000 1.009 12 V HN 0.756 nan 8.190 nan 0.000 0.426 13 Q N 3.396 123.212 119.800 0.027 0.000 2.373 13 Q HA 0.271 4.684 4.340 0.120 0.000 0.255 13 Q C -2.409 173.607 176.000 0.026 0.000 0.980 13 Q CA -1.536 54.287 55.803 0.033 0.000 0.882 13 Q CB 0.695 29.447 28.738 0.022 0.000 1.249 13 Q HN 0.445 nan 8.270 nan 0.000 0.438 14 P HA -0.064 nan 4.420 nan 0.000 0.265 14 P C 0.441 177.751 177.300 0.015 0.000 1.193 14 P CA 1.001 64.118 63.100 0.028 0.000 0.765 14 P CB 0.430 32.148 31.700 0.031 0.000 0.823 15 G N 1.541 110.347 108.800 0.010 0.000 2.199 15 G HA2 -0.178 3.854 3.960 0.120 0.000 0.254 15 G HA3 -0.178 3.854 3.960 0.120 0.000 0.254 15 G C 0.667 175.562 174.900 -0.009 0.000 0.982 15 G CA -0.029 45.072 45.100 0.001 0.000 0.632 15 G HN 0.878 nan 8.290 nan 0.000 0.529 16 G N -0.485 108.308 108.800 -0.011 0.000 2.509 16 G HA2 0.614 4.647 3.960 0.120 0.000 0.269 16 G HA3 0.614 4.647 3.960 0.120 0.000 0.269 16 G C -0.027 174.848 174.900 -0.042 0.000 1.416 16 G CA 0.656 45.741 45.100 -0.024 0.000 1.052 16 G HN 0.976 nan 8.290 nan 0.000 0.542 17 S N -0.962 114.702 115.700 -0.059 0.000 2.542 17 S HA 0.555 5.097 4.470 0.120 0.000 0.293 17 S C -0.658 173.869 174.600 -0.120 0.000 1.089 17 S CA -0.516 57.630 58.200 -0.090 0.000 0.961 17 S CB 1.597 64.743 63.200 -0.090 0.000 1.062 17 S HN 0.747 nan 8.310 nan 0.000 0.483 18 L N 0.470 121.586 121.223 -0.178 0.000 2.334 18 L HA 0.806 5.219 4.340 0.120 0.000 0.275 18 L C -0.293 176.433 176.870 -0.241 0.000 1.036 18 L CA -0.411 54.287 54.840 -0.236 0.000 0.807 18 L CB 0.430 42.265 42.059 -0.374 0.000 1.231 18 L HN 0.543 nan 8.230 nan 0.000 0.438 19 R N 3.642 124.015 120.500 -0.211 0.000 2.575 19 R HA 0.639 5.051 4.340 0.120 0.000 0.292 19 R C -1.515 174.700 176.300 -0.142 0.000 1.246 19 R CA -0.463 55.539 56.100 -0.164 0.000 0.973 19 R CB 1.314 31.556 30.300 -0.097 0.000 1.187 19 R HN 0.653 nan 8.270 nan 0.000 0.478 20 L N 1.201 122.296 121.223 -0.214 0.000 2.334 20 L HA 0.619 5.031 4.340 0.120 0.000 0.273 20 L C 0.038 176.926 176.870 0.031 0.000 1.013 20 L CA -0.868 53.882 54.840 -0.150 0.000 0.816 20 L CB 2.194 44.040 42.059 -0.355 0.000 1.278 20 L HN 0.444 nan 8.230 nan 0.000 0.431 21 S N 0.316 116.088 115.700 0.119 0.000 2.568 21 S HA 0.464 5.006 4.470 0.120 0.000 0.302 21 S C -1.050 173.634 174.600 0.140 0.000 1.082 21 S CA -0.539 57.683 58.200 0.037 0.000 1.009 21 S CB 2.029 65.209 63.200 -0.033 0.000 1.069 21 S HN 0.697 nan 8.310 nan 0.000 0.500 22 c N 3.334 121.933 118.600 -0.001 0.000 2.534 22 c HA 0.758 5.400 4.570 0.120 0.000 0.309 22 c C 0.141 174.144 174.090 -0.145 0.000 1.072 22 c CA -0.545 55.748 56.329 -0.060 0.000 1.441 22 c CB -1.501 40.875 42.510 -0.224 0.000 1.906 22 c HN 0.936 nan 8.230 nan 0.000 0.429 23 A N 4.531 127.284 122.820 -0.112 0.000 2.309 23 A HA 0.739 5.132 4.320 0.120 0.000 0.290 23 A C 0.431 177.943 177.584 -0.119 0.000 1.206 23 A CA 0.199 52.161 52.037 -0.126 0.000 0.850 23 A CB 0.416 19.363 19.000 -0.088 0.000 1.118 23 A HN 1.593 nan 8.150 nan 0.000 0.523 24 A N 2.682 125.392 122.820 -0.184 0.000 2.303 24 A HA 0.796 5.188 4.320 0.120 0.000 0.317 24 A C 0.367 177.776 177.584 -0.291 0.000 1.149 24 A CA 0.150 52.031 52.037 -0.259 0.000 0.822 24 A CB 0.556 19.230 19.000 -0.543 0.000 1.131 24 A HN 2.000 nan 8.150 nan 0.000 0.493 25 S N 0.021 115.585 115.700 -0.228 0.000 2.541 25 S HA 0.703 5.245 4.470 0.120 0.000 0.271 25 S C 0.358 174.903 174.600 -0.092 0.000 1.133 25 S CA 0.196 58.292 58.200 -0.173 0.000 0.876 25 S CB 1.265 64.408 63.200 -0.094 0.000 1.105 25 S HN 2.634 nan 8.310 nan 0.000 0.470 26 G N 0.670 109.426 108.800 -0.073 0.000 2.194 26 G HA2 -0.064 3.969 3.960 0.120 0.000 0.236 26 G HA3 -0.064 3.969 3.960 0.120 0.000 0.236 26 G C -0.160 174.815 174.900 0.124 0.000 0.987 26 G CA 0.493 45.601 45.100 0.014 0.000 0.635 26 G HN 2.094 nan 8.290 nan 0.000 0.520 27 F N -1.708 118.180 119.950 -0.104 0.000 2.807 27 F HA 0.710 5.308 4.527 0.118 0.000 0.316 27 F C -1.272 174.516 175.800 -0.020 0.000 1.162 27 F CA -1.455 56.510 58.000 -0.058 0.000 0.910 27 F CB 0.782 39.703 39.000 -0.131 0.000 1.314 27 F HN -0.001 nan 8.300 nan 0.000 0.454 28 N N 2.460 121.162 118.700 0.005 0.000 2.437 28 N HA 0.308 5.120 4.740 0.120 0.000 0.259 28 N C 1.056 176.630 175.510 0.107 0.000 0.983 28 N CA -0.465 52.539 53.050 -0.075 0.000 0.937 28 N CB 1.442 39.963 38.487 0.057 0.000 1.122 28 N HN 0.899 nan 8.380 nan 0.000 0.499 29 I N 1.223 121.725 120.570 -0.112 0.000 2.530 29 I HA -0.147 4.095 4.170 0.120 0.000 0.257 29 I C 2.012 178.291 176.117 0.271 0.000 1.179 29 I CA 1.004 62.419 61.300 0.192 0.000 1.440 29 I CB -0.015 38.011 38.000 0.045 0.000 1.087 29 I HN 0.310 nan 8.210 nan 0.000 0.440 30 K N 2.289 122.790 120.400 0.168 0.000 2.211 30 K HA -0.186 4.206 4.320 0.120 0.000 0.204 30 K C 1.393 178.073 176.600 0.133 0.000 1.047 30 K CA 1.821 58.188 56.287 0.133 0.000 0.935 30 K CB -0.107 32.439 32.500 0.076 0.000 0.728 30 K HN 0.622 nan 8.250 nan 0.000 0.452 31 E N -0.933 119.375 120.200 0.180 0.000 2.479 31 E HA 0.032 4.454 4.350 0.120 0.000 0.193 31 E C -0.494 175.916 176.600 -0.318 0.000 1.049 31 E CA 0.050 56.415 56.400 -0.058 0.000 0.870 31 E CB 0.180 29.813 29.700 -0.112 0.000 0.944 31 E HN 0.179 nan 8.360 nan 0.000 0.492 32 Y N -1.500 118.861 120.300 0.102 0.000 2.638 32 Y HA 0.331 4.955 4.550 0.122 0.000 0.339 32 Y C -0.550 175.469 175.900 0.199 0.000 1.084 32 Y CA -1.443 56.695 58.100 0.063 0.000 1.068 32 Y CB 0.733 39.234 38.460 0.068 0.000 1.294 32 Y HN -0.157 nan 8.280 nan 0.000 0.480 33 Y N 1.748 122.214 120.300 0.276 0.000 2.308 33 Y HA 0.440 5.061 4.550 0.119 0.000 0.329 33 Y C -0.170 175.899 175.900 0.282 0.000 1.111 33 Y CA -1.627 56.606 58.100 0.222 0.000 1.179 33 Y CB 0.950 39.563 38.460 0.255 0.000 1.201 33 Y HN 0.273 nan 8.280 nan 0.000 0.483 34 M N 4.136 123.930 119.600 0.323 0.000 2.294 34 M HA 0.340 4.893 4.480 0.120 0.000 0.335 34 M C -0.456 175.901 176.300 0.095 0.000 1.079 34 M CA -0.446 54.956 55.300 0.169 0.000 0.982 34 M CB 1.203 33.834 32.600 0.052 0.000 1.651 34 M HN 0.678 nan 8.290 nan 0.000 0.437 35 H N 0.461 119.430 119.070 -0.168 0.000 2.771 35 H HA 0.477 5.104 4.556 0.117 0.000 0.367 35 H C -1.391 173.680 175.328 -0.427 0.000 1.172 35 H CA -0.567 55.398 56.048 -0.138 0.000 1.186 35 H CB 2.119 31.935 29.762 0.090 0.000 1.790 35 H HN 0.635 nan 8.280 nan 0.000 0.556 36 W N 0.998 122.281 121.300 -0.029 0.000 2.702 36 W HA 0.501 5.216 4.660 0.092 0.000 0.331 36 W C -0.961 175.529 176.519 -0.048 0.000 1.049 36 W CA -0.465 56.857 57.345 -0.038 0.000 1.230 36 W CB 1.765 31.198 29.460 -0.044 0.000 1.408 36 W HN 0.136 nan 8.180 nan 0.000 0.492 37 V N 3.712 123.814 119.914 0.315 0.000 2.841 37 V HA 0.627 4.819 4.120 0.120 0.000 0.310 37 V C -0.292 175.970 176.094 0.279 0.000 1.090 37 V CA -1.270 61.211 62.300 0.301 0.000 0.930 37 V CB 2.059 34.103 31.823 0.369 0.000 1.014 37 V HN 0.622 nan 8.190 nan 0.000 0.425 38 R N 2.820 123.380 120.500 0.101 0.000 2.912 38 R HA 0.870 5.282 4.340 0.120 0.000 0.262 38 R C -1.176 175.114 176.300 -0.016 0.000 1.057 38 R CA -0.965 55.027 56.100 -0.180 0.000 0.981 38 R CB 2.298 32.128 30.300 -0.783 0.000 1.201 38 R HN 0.614 nan 8.270 nan 0.000 0.484 39 Q N 1.214 120.964 119.800 -0.084 0.000 2.334 39 Q HA 0.442 4.854 4.340 0.120 0.000 0.249 39 Q C -1.553 174.429 176.000 -0.029 0.000 0.909 39 Q CA -0.494 55.321 55.803 0.020 0.000 0.823 39 Q CB 2.187 31.002 28.738 0.129 0.000 1.353 39 Q HN 0.864 nan 8.270 nan 0.000 0.433 40 A N 4.691 127.507 122.820 -0.006 0.000 2.425 40 A HA 0.478 4.871 4.320 0.120 0.000 0.242 40 A C -2.282 175.317 177.584 0.025 0.000 1.077 40 A CA -0.989 51.053 52.037 0.009 0.000 0.781 40 A CB -0.187 18.836 19.000 0.039 0.000 1.020 40 A HN 0.591 nan 8.150 nan 0.000 0.494 41 P HA 0.143 nan 4.420 nan 0.000 0.258 41 P C 1.023 178.347 177.300 0.041 0.000 1.172 41 P CA 2.201 65.321 63.100 0.032 0.000 0.762 41 P CB 0.317 32.040 31.700 0.037 0.000 0.764 42 G N 1.657 110.480 108.800 0.038 0.000 2.168 42 G HA2 -0.247 3.786 3.960 0.120 0.000 0.263 42 G HA3 -0.247 3.786 3.960 0.120 0.000 0.263 42 G C 0.348 175.272 174.900 0.040 0.000 0.977 42 G CA 0.276 45.400 45.100 0.039 0.000 0.659 42 G HN 0.463 nan 8.290 nan 0.000 0.533 43 K N 0.070 120.496 120.400 0.043 0.000 2.354 43 K HA 0.734 5.126 4.320 0.120 0.000 0.238 43 K C 1.056 177.687 176.600 0.052 0.000 1.068 43 K CA -0.094 56.222 56.287 0.048 0.000 0.925 43 K CB 0.054 32.586 32.500 0.053 0.000 1.286 43 K HN 0.349 nan 8.250 nan 0.000 0.500 44 G N 0.059 108.895 108.800 0.059 0.000 2.588 44 G HA2 0.413 4.445 3.960 0.120 0.000 0.281 44 G HA3 0.413 4.445 3.960 0.120 0.000 0.281 44 G C -0.246 174.709 174.900 0.091 0.000 1.236 44 G CA -0.679 44.462 45.100 0.067 0.000 0.969 44 G HN 0.276 nan 8.290 nan 0.000 0.504 45 L N -0.284 121.002 121.223 0.106 0.000 2.417 45 L HA 0.395 4.808 4.340 0.120 0.000 0.268 45 L C 0.406 177.393 176.870 0.195 0.000 1.158 45 L CA -0.021 54.911 54.840 0.153 0.000 0.819 45 L CB 1.121 43.278 42.059 0.163 0.000 1.112 45 L HN 0.608 nan 8.230 nan 0.000 0.458 46 E N 1.744 122.086 120.200 0.238 0.000 2.263 46 E HA 0.158 4.580 4.350 0.120 0.000 0.268 46 E C -1.704 175.141 176.600 0.407 0.000 0.884 46 E CA -0.782 55.798 56.400 0.299 0.000 0.766 46 E CB 1.302 31.160 29.700 0.263 0.000 1.196 46 E HN 0.449 nan 8.360 nan 0.000 0.416 47 W N 5.685 127.152 121.300 0.278 0.000 2.266 47 W HA 0.252 4.976 4.660 0.107 0.000 0.317 47 W C -0.190 176.564 176.519 0.392 0.000 1.310 47 W CA -0.170 57.366 57.345 0.318 0.000 1.207 47 W CB 1.148 30.791 29.460 0.305 0.000 1.199 47 W HN 0.438 nan 8.180 nan 0.000 0.544 48 V N 5.249 125.039 119.914 -0.207 0.000 2.521 48 V HA 0.502 4.695 4.120 0.120 0.000 0.239 48 V C 1.101 176.816 176.094 -0.631 0.000 1.053 48 V CA 1.199 63.366 62.300 -0.221 0.000 1.073 48 V CB -0.635 31.056 31.823 -0.219 0.000 0.746 48 V HN 0.830 nan 8.190 nan 0.000 0.476 49 G N -0.222 107.864 108.800 -1.191 0.000 2.315 49 G HA2 0.501 4.533 3.960 0.120 0.000 0.294 49 G HA3 0.501 4.533 3.960 0.120 0.000 0.294 49 G C -2.203 172.321 174.900 -0.627 0.000 1.300 49 G CA -0.117 44.257 45.100 -1.210 0.000 0.843 49 G HN 0.497 nan 8.290 nan 0.000 0.527 50 L N -1.764 119.195 121.223 -0.439 0.000 2.403 50 L HA 0.980 5.392 4.340 0.120 0.000 0.253 50 L C -0.810 175.855 176.870 -0.342 0.000 1.045 50 L CA -1.205 53.388 54.840 -0.411 0.000 0.845 50 L CB 2.128 43.735 42.059 -0.753 0.000 1.447 50 L HN 0.951 nan 8.230 nan 0.000 0.411 51 I N 0.468 120.894 120.570 -0.241 0.000 2.686 51 I HA 0.479 4.721 4.170 0.120 0.000 0.295 51 I C -1.691 174.367 176.117 -0.097 0.000 1.114 51 I CA -0.271 60.937 61.300 -0.154 0.000 1.038 51 I CB 2.104 40.100 38.000 -0.007 0.000 1.238 51 I HN 0.878 nan 8.210 nan 0.000 0.420 52 D N 8.275 128.630 120.400 -0.075 0.000 2.428 52 D HA 0.361 5.073 4.640 0.120 0.000 0.221 52 D C -2.064 174.317 176.300 0.135 0.000 1.123 52 D CA -2.352 51.736 54.000 0.147 0.000 0.869 52 D CB 1.859 42.766 40.800 0.178 0.000 1.032 52 D HN 0.230 nan 8.370 nan 0.000 0.506 53 P HA -0.113 nan 4.420 nan 0.000 0.225 53 P C 0.983 178.345 177.300 0.104 0.000 1.148 53 P CA 0.663 63.838 63.100 0.126 0.000 0.779 53 P CB 0.467 32.248 31.700 0.136 0.000 0.780 54 E N 1.085 121.353 120.200 0.113 0.000 2.051 54 E HA -0.218 4.204 4.350 0.120 0.000 0.192 54 E C 1.642 178.282 176.600 0.066 0.000 0.991 54 E CA 1.622 58.072 56.400 0.082 0.000 0.799 54 E CB -0.496 29.253 29.700 0.081 0.000 0.748 54 E HN 0.157 nan 8.360 nan 0.000 0.449 55 Q N -1.428 118.413 119.800 0.069 0.000 2.127 55 Q HA 0.233 4.646 4.340 0.120 0.000 0.222 55 Q C 1.035 177.062 176.000 0.046 0.000 0.794 55 Q CA 0.745 56.579 55.803 0.052 0.000 1.010 55 Q CB 0.443 29.209 28.738 0.047 0.000 1.170 55 Q HN 0.374 nan 8.270 nan 0.000 0.479 56 G N 1.723 110.553 108.800 0.051 0.000 2.179 56 G HA2 -0.262 3.770 3.960 0.120 0.000 0.260 56 G HA3 -0.262 3.770 3.960 0.120 0.000 0.260 56 G C -0.155 174.756 174.900 0.017 0.000 0.977 56 G CA 0.107 45.232 45.100 0.041 0.000 0.641 56 G HN 0.391 nan 8.290 nan 0.000 0.533 57 N N 1.539 120.241 118.700 0.002 0.000 2.454 57 N HA 0.450 5.262 4.740 0.120 0.000 0.254 57 N C 0.612 176.062 175.510 -0.101 0.000 1.228 57 N CA 1.307 54.338 53.050 -0.031 0.000 0.900 57 N CB 1.002 39.471 38.487 -0.029 0.000 1.089 57 N HN 0.721 nan 8.380 nan 0.000 0.449 58 T N -1.682 112.797 114.554 -0.126 0.000 2.906 58 T HA 0.797 5.220 4.350 0.120 0.000 0.295 58 T C -0.104 174.411 174.700 -0.308 0.000 1.075 58 T CA -0.825 61.106 62.100 -0.281 0.000 1.005 58 T CB 1.180 69.836 68.868 -0.353 0.000 1.136 58 T HN 0.295 nan 8.240 nan 0.000 0.498 59 I N 1.363 121.670 120.570 -0.438 0.000 2.607 59 I HA 0.465 4.708 4.170 0.120 0.000 0.290 59 I C -1.526 174.354 176.117 -0.394 0.000 1.129 59 I CA -1.054 60.117 61.300 -0.215 0.000 1.042 59 I CB 2.062 40.093 38.000 0.051 0.000 1.242 59 I HN 0.658 nan 8.210 nan 0.000 0.421 60 Y N 2.672 123.023 120.300 0.084 0.000 2.509 60 Y HA 0.311 4.930 4.550 0.115 0.000 0.341 60 Y C 0.259 176.262 175.900 0.172 0.000 1.038 60 Y CA -0.816 57.297 58.100 0.023 0.000 1.089 60 Y CB 1.189 39.686 38.460 0.062 0.000 1.241 60 Y HN 0.462 nan 8.280 nan 0.000 0.468 61 D N 3.020 123.628 120.400 0.347 0.000 2.455 61 D HA 0.029 4.742 4.640 0.120 0.000 0.241 61 D C -1.835 174.596 176.300 0.218 0.000 1.138 61 D CA -1.200 53.045 54.000 0.409 0.000 0.877 61 D CB 1.649 42.702 40.800 0.421 0.000 1.187 61 D HN 0.294 nan 8.370 nan 0.000 0.451 62 P HA -0.174 nan 4.420 nan 0.000 0.218 62 P C 0.960 178.225 177.300 -0.058 0.000 1.146 62 P CA 1.441 64.579 63.100 0.064 0.000 0.820 62 P CB 0.210 31.942 31.700 0.054 0.000 0.778 63 K N -1.977 118.288 120.400 -0.226 0.000 2.280 63 K HA -0.066 4.326 4.320 0.120 0.000 0.202 63 K C 1.005 177.306 176.600 -0.498 0.000 1.047 63 K CA 1.186 57.197 56.287 -0.460 0.000 0.942 63 K CB -0.324 31.706 32.500 -0.784 0.000 0.739 63 K HN 0.268 nan 8.250 nan 0.000 0.457 64 F N 0.160 120.134 119.950 0.041 0.000 2.706 64 F HA 0.123 4.718 4.527 0.115 0.000 0.308 64 F C 2.128 177.848 175.800 -0.133 0.000 1.095 64 F CA -0.442 57.544 58.000 -0.022 0.000 1.244 64 F CB -0.211 38.794 39.000 0.009 0.000 1.063 64 F HN -0.121 nan 8.300 nan 0.000 0.582 65 Q N 1.916 121.740 119.800 0.040 0.000 2.156 65 Q HA -0.247 4.166 4.340 0.120 0.000 0.211 65 Q C 1.727 177.618 176.000 -0.181 0.000 0.995 65 Q CA 2.625 58.376 55.803 -0.087 0.000 0.877 65 Q CB -0.444 28.313 28.738 0.032 0.000 0.920 65 Q HN 0.516 nan 8.270 nan 0.000 0.416 66 D N -1.328 119.018 120.400 -0.090 0.000 2.333 66 D HA -0.108 4.605 4.640 0.120 0.000 0.208 66 D C 1.162 177.406 176.300 -0.092 0.000 0.984 66 D CA 0.834 54.784 54.000 -0.084 0.000 0.873 66 D CB -0.128 40.647 40.800 -0.042 0.000 0.935 66 D HN 0.611 nan 8.370 nan 0.000 0.521 67 R N -0.180 120.272 120.500 -0.080 0.000 2.419 67 R HA 0.538 4.950 4.340 0.120 0.000 0.235 67 R C 0.596 176.824 176.300 -0.119 0.000 0.899 67 R CA -0.248 55.812 56.100 -0.067 0.000 1.048 67 R CB 0.574 30.879 30.300 0.007 0.000 1.182 67 R HN 0.056 nan 8.270 nan 0.000 0.544 68 A N 1.325 124.026 122.820 -0.198 0.000 2.320 68 A HA 0.678 5.070 4.320 0.120 0.000 0.334 68 A C -0.799 176.561 177.584 -0.373 0.000 1.147 68 A CA -0.425 51.461 52.037 -0.251 0.000 0.820 68 A CB 1.634 20.525 19.000 -0.181 0.000 1.218 68 A HN 0.109 nan 8.150 nan 0.000 0.482 69 T N 2.242 116.697 114.554 -0.165 0.000 2.949 69 T HA 0.456 4.879 4.350 0.120 0.000 0.300 69 T C -0.622 174.139 174.700 0.101 0.000 0.988 69 T CA 0.016 62.106 62.100 -0.017 0.000 0.993 69 T CB 0.419 69.256 68.868 -0.052 0.000 0.984 69 T HN 0.468 nan 8.240 nan 0.000 0.442 70 I N 3.491 124.242 120.570 0.302 0.000 2.392 70 I HA 0.609 4.851 4.170 0.120 0.000 0.295 70 I C 0.539 176.763 176.117 0.178 0.000 0.985 70 I CA -0.321 61.093 61.300 0.190 0.000 1.221 70 I CB 1.507 39.602 38.000 0.157 0.000 1.366 70 I HN 0.722 nan 8.210 nan 0.000 0.467 71 S N 4.487 120.316 115.700 0.216 0.000 2.705 71 S HA 0.964 5.506 4.470 0.120 0.000 0.280 71 S C -0.996 173.795 174.600 0.318 0.000 1.174 71 S CA -0.789 57.532 58.200 0.202 0.000 0.823 71 S CB 2.364 65.630 63.200 0.110 0.000 1.162 71 S HN 0.834 nan 8.310 nan 0.000 0.487 72 A N 0.282 123.262 122.820 0.266 0.000 2.594 72 A HA 0.729 5.121 4.320 0.120 0.000 0.295 72 A C -2.069 175.663 177.584 0.246 0.000 1.071 72 A CA -0.476 51.737 52.037 0.294 0.000 0.685 72 A CB 1.785 20.890 19.000 0.175 0.000 1.285 72 A HN 0.806 nan 8.150 nan 0.000 0.405 73 D N 1.253 121.823 120.400 0.282 0.000 2.454 73 D HA 0.227 4.939 4.640 0.120 0.000 0.247 73 D C 0.003 176.366 176.300 0.105 0.000 1.129 73 D CA -0.399 53.715 54.000 0.190 0.000 0.877 73 D CB 0.750 41.704 40.800 0.258 0.000 1.082 73 D HN 0.426 nan 8.370 nan 0.000 0.537 74 N N 1.245 119.986 118.700 0.068 0.000 2.223 74 N HA -0.162 4.650 4.740 0.120 0.000 0.185 74 N C 1.726 177.244 175.510 0.013 0.000 1.016 74 N CA 1.125 54.194 53.050 0.032 0.000 0.863 74 N CB 0.092 38.598 38.487 0.033 0.000 0.983 74 N HN 0.505 nan 8.380 nan 0.000 0.429 75 S N 0.583 116.297 115.700 0.023 0.000 2.447 75 S HA -0.013 4.529 4.470 0.120 0.000 0.233 75 S C 1.437 176.040 174.600 0.004 0.000 1.006 75 S CA 0.793 59.000 58.200 0.011 0.000 0.957 75 S CB -0.065 63.144 63.200 0.016 0.000 0.773 75 S HN 0.288 nan 8.310 nan 0.000 0.507 76 K N 0.670 121.082 120.400 0.020 0.000 2.358 76 K HA 0.248 4.640 4.320 0.120 0.000 0.197 76 K C 0.029 176.606 176.600 -0.038 0.000 1.025 76 K CA 0.051 56.344 56.287 0.009 0.000 1.104 76 K CB -0.065 32.471 32.500 0.060 0.000 0.855 76 K HN 0.294 nan 8.250 nan 0.000 0.531 77 N N 1.957 120.627 118.700 -0.050 0.000 2.705 77 N HA -0.140 4.672 4.740 0.120 0.000 0.255 77 N C -1.650 173.773 175.510 -0.145 0.000 1.008 77 N CA 0.950 53.929 53.050 -0.118 0.000 0.742 77 N CB -0.903 37.471 38.487 -0.187 0.000 0.906 77 N HN 0.093 nan 8.380 nan 0.000 0.541 78 T N -0.279 114.212 114.554 -0.103 0.000 2.893 78 T HA 0.809 5.231 4.350 0.120 0.000 0.293 78 T C -0.299 174.256 174.700 -0.241 0.000 1.027 78 T CA -0.008 61.954 62.100 -0.229 0.000 0.988 78 T CB 1.825 70.497 68.868 -0.326 0.000 1.043 78 T HN 0.397 nan 8.240 nan 0.000 0.461 79 A N 2.271 124.934 122.820 -0.262 0.000 2.320 79 A HA 0.916 5.308 4.320 0.120 0.000 0.334 79 A C -1.670 175.852 177.584 -0.104 0.000 1.147 79 A CA -0.609 51.413 52.037 -0.026 0.000 0.820 79 A CB 0.766 19.802 19.000 0.059 0.000 1.218 79 A HN 0.781 nan 8.150 nan 0.000 0.482 80 Y N -0.563 119.940 120.300 0.338 0.000 2.581 80 Y HA 0.659 5.281 4.550 0.120 0.000 0.345 80 Y C -0.602 175.300 175.900 0.004 0.000 1.036 80 Y CA -0.952 57.279 58.100 0.217 0.000 1.042 80 Y CB 2.190 40.680 38.460 0.051 0.000 1.289 80 Y HN 0.641 nan 8.280 nan 0.000 0.471 81 L N 2.313 123.341 121.223 -0.324 0.000 2.409 81 L HA 0.589 5.002 4.340 0.120 0.000 0.272 81 L C -1.266 175.328 176.870 -0.460 0.000 0.980 81 L CA -0.448 53.964 54.840 -0.714 0.000 0.826 81 L CB 2.051 43.080 42.059 -1.717 0.000 1.268 81 L HN 0.759 nan 8.230 nan 0.000 0.407 82 Q N 5.007 124.625 119.800 -0.304 0.000 2.356 82 Q HA 0.672 5.084 4.340 0.120 0.000 0.270 82 Q C -1.787 174.061 176.000 -0.254 0.000 1.058 82 Q CA -0.700 54.951 55.803 -0.254 0.000 0.802 82 Q CB 2.131 30.770 28.738 -0.165 0.000 1.303 82 Q HN 0.853 nan 8.270 nan 0.000 0.444 83 M N 3.734 123.183 119.600 -0.252 0.000 2.326 83 M HA 0.396 4.948 4.480 0.120 0.000 0.292 83 M C -1.672 174.542 176.300 -0.144 0.000 1.081 83 M CA -0.636 54.542 55.300 -0.203 0.000 0.919 83 M CB 1.674 34.127 32.600 -0.244 0.000 1.634 83 M HN 0.846 nan 8.290 nan 0.000 0.451 84 N N 0.902 119.543 118.700 -0.098 0.000 2.592 84 N HA 0.574 5.386 4.740 0.120 0.000 0.292 84 N C -0.789 174.698 175.510 -0.038 0.000 1.260 84 N CA -0.520 52.488 53.050 -0.070 0.000 0.910 84 N CB 1.231 39.678 38.487 -0.065 0.000 1.257 84 N HN 0.627 nan 8.380 nan 0.000 0.569 85 S N -1.467 114.217 115.700 -0.027 0.000 3.706 85 S HA -0.143 4.399 4.470 0.120 0.000 0.363 85 S C -0.172 174.432 174.600 0.007 0.000 0.999 85 S CA 0.102 58.298 58.200 -0.008 0.000 1.143 85 S CB -2.030 61.168 63.200 -0.003 0.000 0.902 85 S HN 0.487 nan 8.310 nan 0.000 0.476 86 L N 0.697 121.920 121.223 -0.000 0.000 2.456 86 L HA 0.315 4.728 4.340 0.120 0.000 0.272 86 L C 1.096 177.987 176.870 0.035 0.000 1.189 86 L CA 0.446 55.297 54.840 0.017 0.000 0.846 86 L CB 0.289 42.347 42.059 -0.002 0.000 1.111 86 L HN 0.329 nan 8.230 nan 0.000 0.475 87 R N 1.057 121.590 120.500 0.056 0.000 2.922 87 R HA 0.524 4.936 4.340 0.120 0.000 0.256 87 R C 0.764 177.109 176.300 0.074 0.000 1.138 87 R CA -0.361 55.775 56.100 0.059 0.000 0.995 87 R CB 1.077 31.413 30.300 0.060 0.000 1.226 87 R HN 0.641 nan 8.270 nan 0.000 0.481 88 A N 0.830 123.693 122.820 0.072 0.000 1.917 88 A HA -0.222 4.170 4.320 0.120 0.000 0.219 88 A C 1.489 179.128 177.584 0.091 0.000 1.182 88 A CA 1.914 54.000 52.037 0.082 0.000 0.633 88 A CB -0.543 18.501 19.000 0.073 0.000 0.819 88 A HN 0.753 nan 8.150 nan 0.000 0.448 89 E N 0.619 120.874 120.200 0.091 0.000 2.333 89 E HA -0.121 4.301 4.350 0.120 0.000 0.198 89 E C 0.885 177.563 176.600 0.130 0.000 1.007 89 E CA 1.159 57.621 56.400 0.103 0.000 0.845 89 E CB -0.180 29.582 29.700 0.103 0.000 0.766 89 E HN 0.594 nan 8.360 nan 0.000 0.507 90 D N -0.106 120.378 120.400 0.139 0.000 2.340 90 D HA -0.006 4.706 4.640 0.120 0.000 0.220 90 D C -0.090 176.329 176.300 0.198 0.000 1.039 90 D CA 0.357 54.468 54.000 0.184 0.000 0.866 90 D CB 0.041 40.938 40.800 0.162 0.000 0.913 90 D HN 0.023 nan 8.370 nan 0.000 0.523 91 T N 1.501 116.138 114.554 0.138 0.000 2.817 91 T HA 0.433 4.855 4.350 0.120 0.000 0.295 91 T C 0.199 174.958 174.700 0.099 0.000 0.958 91 T CA 0.072 62.248 62.100 0.127 0.000 1.157 91 T CB 0.794 69.721 68.868 0.098 0.000 0.898 91 T HN 0.151 nan 8.240 nan 0.000 0.536 92 A N 3.174 126.062 122.820 0.114 0.000 2.522 92 A HA 0.581 4.973 4.320 0.120 0.000 0.291 92 A C -1.157 176.405 177.584 -0.037 0.000 1.039 92 A CA -0.768 51.243 52.037 -0.043 0.000 0.643 92 A CB 0.796 19.631 19.000 -0.275 0.000 1.310 92 A HN 0.548 nan 8.150 nan 0.000 0.436 93 V N 1.401 121.225 119.914 -0.149 0.000 2.406 93 V HA 0.412 4.604 4.120 0.120 0.000 0.272 93 V C -1.097 174.797 176.094 -0.333 0.000 1.043 93 V CA 0.112 62.301 62.300 -0.185 0.000 0.915 93 V CB 0.410 32.080 31.823 -0.255 0.000 0.988 93 V HN 0.637 nan 8.190 nan 0.000 0.466 94 Y N 4.760 124.947 120.300 -0.190 0.000 2.330 94 Y HA 0.587 5.273 4.550 0.226 0.000 0.336 94 Y C -0.252 175.634 175.900 -0.023 0.000 1.036 94 Y CA -0.579 57.511 58.100 -0.017 0.000 1.125 94 Y CB 1.195 39.679 38.460 0.041 0.000 1.194 94 Y HN 0.526 nan 8.280 nan 0.000 0.469 95 Y N 1.642 122.168 120.300 0.377 0.000 2.468 95 Y HA 0.570 5.096 4.550 -0.040 0.000 0.342 95 Y C 0.084 176.009 175.900 0.042 0.000 1.021 95 Y CA -1.243 57.013 58.100 0.261 0.000 1.079 95 Y CB 1.417 40.074 38.460 0.329 0.000 1.226 95 Y HN 0.694 nan 8.280 nan 0.000 0.460 96 c N 0.626 119.125 118.600 -0.168 0.000 2.397 96 c HA 1.022 5.664 4.570 0.120 0.000 0.343 96 c C -0.155 173.633 174.090 -0.504 0.000 1.188 96 c CA -0.826 55.019 56.329 -0.808 0.000 1.992 96 c CB 0.409 42.162 42.510 -1.261 0.000 2.358 96 c HN 1.008 nan 8.230 nan 0.000 0.518 97 A N 2.187 124.593 122.820 -0.690 0.000 2.520 97 A HA 0.808 5.200 4.320 0.120 0.000 0.298 97 A C -0.751 176.509 177.584 -0.539 0.000 1.051 97 A CA -0.614 50.883 52.037 -0.900 0.000 0.690 97 A CB 1.132 18.961 19.000 -1.952 0.000 1.281 97 A HN 1.025 nan 8.150 nan 0.000 0.402 98 R N 1.273 121.535 120.500 -0.397 0.000 2.254 98 R HA 0.393 4.805 4.340 0.120 0.000 0.318 98 R C -1.344 174.933 176.300 -0.038 0.000 1.031 98 R CA -0.296 55.680 56.100 -0.207 0.000 0.905 98 R CB 0.686 30.730 30.300 -0.427 0.000 1.050 98 R HN 0.744 nan 8.270 nan 0.000 0.456 99 D N 2.448 122.947 120.400 0.166 0.000 2.303 99 D HA 0.054 4.767 4.640 0.120 0.000 0.236 99 D C 0.800 177.168 176.300 0.113 0.000 1.068 99 D CA -0.425 53.681 54.000 0.177 0.000 0.830 99 D CB 1.898 42.892 40.800 0.325 0.000 1.109 99 D HN 0.609 nan 8.370 nan 0.000 0.496 100 T N 1.554 116.068 114.554 -0.066 0.000 3.100 100 T HA 0.389 4.811 4.350 0.120 0.000 0.253 100 T C 1.277 175.862 174.700 -0.190 0.000 1.118 100 T CA 0.766 62.802 62.100 -0.106 0.000 1.058 100 T CB 0.036 68.705 68.868 -0.331 0.000 0.953 100 T HN 0.768 nan 8.240 nan 0.000 0.515 101 A N 0.474 123.188 122.820 -0.178 0.000 2.903 101 A HA -0.024 4.369 4.320 0.120 0.000 0.211 101 A C 1.957 179.443 177.584 -0.164 0.000 0.682 101 A CA 0.885 52.828 52.037 -0.156 0.000 1.715 101 A CB -2.108 16.786 19.000 -0.176 0.000 1.088 101 A HN 1.354 nan 8.150 nan 0.000 0.659 102 A N -1.201 121.487 122.820 -0.219 0.000 1.930 102 A HA 0.473 4.865 4.320 0.120 0.000 0.215 102 A C 0.821 178.367 177.584 -0.064 0.000 1.176 102 A CA 2.173 54.121 52.037 -0.148 0.000 0.632 102 A CB -0.270 18.634 19.000 -0.159 0.000 0.819 102 A HN 2.156 nan 8.150 nan 0.000 0.445 103 Y N -5.927 114.261 120.300 -0.186 0.000 2.774 103 Y HA 0.608 5.228 4.550 0.117 0.000 0.346 103 Y C -1.253 174.506 175.900 -0.236 0.000 1.222 103 Y CA -2.536 55.402 58.100 -0.269 0.000 1.088 103 Y CB 0.076 38.447 38.460 -0.148 0.000 1.354 103 Y HN -0.115 nan 8.280 nan 0.000 0.455 104 F N 2.873 122.878 119.950 0.091 0.000 2.445 104 F HA 0.238 4.841 4.527 0.128 0.000 0.359 104 F C 0.912 176.740 175.800 0.047 0.000 1.101 104 F CA -0.898 57.003 58.000 -0.164 0.000 1.177 104 F CB 0.769 39.488 39.000 -0.469 0.000 1.110 104 F HN 0.678 nan 8.300 nan 0.000 0.522 105 D N 1.120 121.560 120.400 0.066 0.000 2.417 105 D HA 0.003 4.715 4.640 0.120 0.000 0.207 105 D C -0.409 175.642 176.300 -0.416 0.000 1.075 105 D CA 0.395 54.376 54.000 -0.032 0.000 0.851 105 D CB -0.073 40.673 40.800 -0.091 0.000 0.976 105 D HN 0.330 nan 8.370 nan 0.000 0.505 106 Y N -1.131 119.117 120.300 -0.087 0.000 2.504 106 Y HA 0.480 5.101 4.550 0.118 0.000 0.344 106 Y C -1.182 174.632 175.900 -0.142 0.000 1.023 106 Y CA -1.144 56.934 58.100 -0.036 0.000 1.020 106 Y CB 1.617 39.977 38.460 -0.167 0.000 1.282 106 Y HN -0.236 nan 8.280 nan 0.000 0.454 107 W N 0.646 121.981 121.300 0.058 0.000 2.950 107 W HA 0.691 5.417 4.660 0.110 0.000 0.340 107 W C 0.321 176.862 176.519 0.037 0.000 1.139 107 W CA -1.201 56.132 57.345 -0.020 0.000 1.188 107 W CB 1.467 30.875 29.460 -0.087 0.000 1.426 107 W HN 0.722 nan 8.180 nan 0.000 0.531 108 G N 1.201 110.161 108.800 0.267 0.000 2.684 108 G HA2 0.182 4.215 3.960 0.120 0.000 0.255 108 G HA3 0.182 4.215 3.960 0.120 0.000 0.255 108 G C 0.731 175.812 174.900 0.302 0.000 1.219 108 G CA -0.287 44.935 45.100 0.203 0.000 0.901 108 G HN 0.547 nan 8.290 nan 0.000 0.548 109 Q N -0.225 119.696 119.800 0.202 0.000 2.378 109 Q HA 0.209 4.621 4.340 0.120 0.000 0.205 109 Q C 0.867 176.980 176.000 0.188 0.000 0.954 109 Q CA 1.039 56.953 55.803 0.186 0.000 0.901 109 Q CB -0.316 28.483 28.738 0.100 0.000 0.981 109 Q HN 1.867 nan 8.270 nan 0.000 0.483 110 G N 0.286 109.148 108.800 0.104 0.000 2.895 110 G HA2 -0.138 3.895 3.960 0.120 0.000 0.686 110 G HA3 -0.138 3.895 3.960 0.120 0.000 0.686 110 G C -1.052 173.761 174.900 -0.145 0.000 1.108 110 G CA -0.068 44.864 45.100 -0.280 0.000 0.761 110 G HN 0.337 nan 8.290 nan 0.000 0.611 111 T N 1.444 115.928 114.554 -0.118 0.000 2.921 111 T HA 0.551 4.973 4.350 0.120 0.000 0.297 111 T C -0.297 174.399 174.700 -0.007 0.000 1.013 111 T CA -0.469 61.609 62.100 -0.037 0.000 0.990 111 T CB 1.188 70.062 68.868 0.010 0.000 1.023 111 T HN 1.532 nan 8.240 nan 0.000 0.447 112 L N 6.527 127.736 121.223 -0.025 0.000 2.319 112 L HA 0.654 5.066 4.340 0.120 0.000 0.280 112 L C -0.818 176.063 176.870 0.017 0.000 1.099 112 L CA 0.146 54.987 54.840 0.001 0.000 0.828 112 L CB 0.701 42.737 42.059 -0.038 0.000 1.150 112 L HN 0.441 nan 8.230 nan 0.000 0.442 113 V N 4.615 124.581 119.914 0.086 0.000 2.459 113 V HA 0.503 4.695 4.120 0.120 0.000 0.295 113 V C 0.041 176.166 176.094 0.052 0.000 1.029 113 V CA -0.465 61.855 62.300 0.032 0.000 0.874 113 V CB 1.790 33.595 31.823 -0.030 0.000 0.985 113 V HN 0.865 nan 8.190 nan 0.000 0.438 114 T N 4.398 118.960 114.554 0.012 0.000 2.786 114 T HA 0.442 4.864 4.350 0.120 0.000 0.283 114 T C -0.361 174.374 174.700 0.058 0.000 0.992 114 T CA -0.328 61.788 62.100 0.028 0.000 0.954 114 T CB 1.411 70.253 68.868 -0.042 0.000 0.934 114 T HN 0.323 nan 8.240 nan 0.000 0.440 115 V N 3.687 123.652 119.914 0.085 0.000 2.334 115 V HA 0.685 4.877 4.120 0.120 0.000 0.267 115 V C 0.223 176.392 176.094 0.125 0.000 1.040 115 V CA -0.292 62.060 62.300 0.087 0.000 0.866 115 V CB 0.732 32.599 31.823 0.073 0.000 1.019 115 V HN 0.909 nan 8.190 nan 0.000 0.468 116 S N 3.012 118.801 115.700 0.149 0.000 2.550 116 S HA 0.405 4.948 4.470 0.120 0.000 0.270 116 S C 0.596 175.276 174.600 0.132 0.000 1.145 116 S CA -0.272 58.037 58.200 0.182 0.000 0.852 116 S CB 2.341 65.769 63.200 0.379 0.000 1.119 116 S HN 0.523 nan 8.310 nan 0.000 0.465 117 S N 1.584 117.329 115.700 0.074 0.000 2.558 117 S HA 0.356 4.898 4.470 0.120 0.000 0.217 117 S C 0.908 175.512 174.600 0.007 0.000 0.975 117 S CA 0.294 58.515 58.200 0.036 0.000 0.912 117 S CB -0.146 63.060 63.200 0.010 0.000 0.776 117 S HN 0.936 nan 8.310 nan 0.000 0.526 118 A N 1.875 124.679 122.820 -0.028 0.000 2.386 118 A HA 0.545 4.938 4.320 0.120 0.000 0.246 118 A C 0.476 178.048 177.584 -0.018 0.000 1.089 118 A CA -0.339 51.589 52.037 -0.181 0.000 0.790 118 A CB 0.218 18.790 19.000 -0.714 0.000 1.042 118 A HN 0.311 nan 8.150 nan 0.000 0.497 119 S N -0.093 115.579 115.700 -0.047 0.000 2.616 119 S HA 0.458 5.001 4.470 0.120 0.000 0.277 119 S C 0.173 174.914 174.600 0.234 0.000 1.234 119 S CA -0.533 57.717 58.200 0.084 0.000 1.028 119 S CB 1.180 64.403 63.200 0.038 0.000 0.988 119 S HN 0.718 nan 8.310 nan 0.000 0.522 120 T N 2.834 117.541 114.554 0.255 0.000 2.916 120 T HA 0.262 4.684 4.350 0.120 0.000 0.303 120 T C 0.018 174.877 174.700 0.266 0.000 1.025 120 T CA 0.093 62.382 62.100 0.315 0.000 1.142 120 T CB 0.083 69.071 68.868 0.200 0.000 0.947 120 T HN 0.509 nan 8.240 nan 0.000 0.544 121 K N 1.551 122.152 120.400 0.336 0.000 2.513 121 K HA 0.556 4.948 4.320 0.120 0.000 0.251 121 K C -0.011 176.727 176.600 0.230 0.000 0.939 121 K CA -0.709 55.716 56.287 0.230 0.000 0.793 121 K CB 1.512 34.119 32.500 0.179 0.000 1.241 121 K HN 0.739 nan 8.250 nan 0.000 0.431 122 G N 3.768 112.665 108.800 0.163 0.000 2.476 122 G HA2 0.368 4.400 3.960 0.120 0.000 0.269 122 G HA3 0.368 4.400 3.960 0.120 0.000 0.269 122 G C -2.411 172.492 174.900 0.004 0.000 1.195 122 G CA -1.051 44.112 45.100 0.105 0.000 0.843 122 G HN 0.452 nan 8.290 nan 0.000 0.545 123 P HA 0.280 nan 4.420 nan 0.000 0.278 123 P C -0.478 176.749 177.300 -0.122 0.000 1.258 123 P CA -0.408 62.652 63.100 -0.066 0.000 0.811 123 P CB 1.537 33.136 31.700 -0.168 0.000 1.063 124 S N -0.085 115.504 115.700 -0.186 0.000 2.525 124 S HA 0.434 4.976 4.470 0.120 0.000 0.290 124 S C -0.184 174.052 174.600 -0.606 0.000 1.152 124 S CA -0.623 57.328 58.200 -0.415 0.000 1.072 124 S CB 1.000 63.905 63.200 -0.491 0.000 1.027 124 S HN 0.217 nan 8.310 nan 0.000 0.500 125 V N 3.890 123.425 119.914 -0.632 0.000 2.409 125 V HA 0.531 4.724 4.120 0.120 0.000 0.291 125 V C -1.046 174.760 176.094 -0.480 0.000 1.020 125 V CA -0.516 61.512 62.300 -0.454 0.000 0.848 125 V CB 0.530 32.208 31.823 -0.242 0.000 0.990 125 V HN 0.808 nan 8.190 nan 0.000 0.430 126 F N 5.826 125.792 119.950 0.026 0.000 2.532 126 F HA 0.620 5.219 4.527 0.121 0.000 0.321 126 F C -2.161 173.668 175.800 0.049 0.000 1.089 126 F CA -2.619 55.401 58.000 0.034 0.000 0.926 126 F CB 2.563 41.586 39.000 0.037 0.000 1.168 126 F HN 0.292 nan 8.300 nan 0.000 0.459 127 P HA 0.220 nan 4.420 nan 0.000 0.278 127 P C -1.044 176.359 177.300 0.172 0.000 1.238 127 P CA -0.196 63.016 63.100 0.187 0.000 0.794 127 P CB 1.564 33.356 31.700 0.154 0.000 0.955 128 L N 2.130 123.454 121.223 0.168 0.000 2.313 128 L HA 0.482 4.894 4.340 0.120 0.000 0.273 128 L C 0.575 177.507 176.870 0.102 0.000 1.028 128 L CA -0.775 54.140 54.840 0.126 0.000 0.871 128 L CB 1.113 43.254 42.059 0.137 0.000 1.242 128 L HN 0.375 nan 8.230 nan 0.000 0.434 129 A N 5.563 128.428 122.820 0.075 0.000 2.331 129 A HA 0.707 5.099 4.320 0.120 0.000 0.283 129 A C -2.140 175.462 177.584 0.029 0.000 1.142 129 A CA -1.193 50.879 52.037 0.058 0.000 0.812 129 A CB 0.021 19.055 19.000 0.057 0.000 1.074 129 A HN 0.435 nan 8.150 nan 0.000 0.497 130 P HA 0.082 nan 4.420 nan 0.000 0.268 130 P C 0.334 177.634 177.300 0.000 0.000 1.205 130 P CA 0.063 63.157 63.100 -0.010 0.000 0.771 130 P CB 0.922 32.602 31.700 -0.034 0.000 0.858 138 G N 0.046 108.843 108.800 -0.005 0.000 2.551 138 G HA2 0.364 4.396 3.960 0.120 0.000 0.216 138 G HA3 0.364 4.396 3.960 0.120 0.000 0.216 138 G C 0.500 175.394 174.900 -0.011 0.000 1.137 138 G CA 1.781 46.877 45.100 -0.005 0.000 0.798 138 G HN 0.642 nan 8.290 nan 0.000 0.536 139 T N 0.346 114.891 114.554 -0.015 0.000 2.856 139 T HA 0.700 5.122 4.350 0.120 0.000 0.283 139 T C -0.269 174.410 174.700 -0.035 0.000 1.008 139 T CA -0.053 62.031 62.100 -0.027 0.000 0.997 139 T CB 2.003 70.856 68.868 -0.024 0.000 0.992 139 T HN 0.322 nan 8.240 nan 0.000 0.454 140 A N 1.582 124.367 122.820 -0.058 0.000 2.437 140 A HA 1.023 5.415 4.320 0.120 0.000 0.292 140 A C -1.026 176.494 177.584 -0.106 0.000 1.173 140 A CA -0.882 51.114 52.037 -0.069 0.000 0.785 140 A CB 1.417 20.375 19.000 -0.071 0.000 1.351 140 A HN 1.124 nan 8.150 nan 0.000 0.431 141 A N -0.374 122.384 122.820 -0.102 0.000 2.539 141 A HA 0.809 5.202 4.320 0.120 0.000 0.296 141 A C -1.045 176.460 177.584 -0.132 0.000 1.073 141 A CA -0.377 51.583 52.037 -0.128 0.000 0.700 141 A CB 1.033 19.998 19.000 -0.058 0.000 1.296 141 A HN 2.066 nan 8.150 nan 0.000 0.405 142 L N -1.264 119.846 121.223 -0.187 0.000 2.397 142 L HA 1.106 5.518 4.340 0.120 0.000 0.251 142 L C 0.127 176.969 176.870 -0.047 0.000 1.064 142 L CA -0.053 54.722 54.840 -0.108 0.000 0.859 142 L CB 1.243 43.203 42.059 -0.165 0.000 1.468 142 L HN 1.590 nan 8.230 nan 0.000 0.411 143 G N -1.686 107.220 108.800 0.175 0.000 2.427 143 G HA2 0.566 4.598 3.960 0.120 0.000 0.306 143 G HA3 0.566 4.598 3.960 0.120 0.000 0.306 143 G C -2.068 173.115 174.900 0.471 0.000 1.280 143 G CA -0.279 45.070 45.100 0.415 0.000 0.837 143 G HN 0.820 nan 8.290 nan 0.000 0.482 144 c N -0.667 118.179 118.600 0.409 0.000 2.698 144 c HA 0.724 5.367 4.570 0.120 0.000 0.309 144 c C -0.671 173.531 174.090 0.186 0.000 1.186 144 c CA -0.563 55.894 56.329 0.213 0.000 1.474 144 c CB 0.951 43.479 42.510 0.030 0.000 2.020 144 c HN 0.818 nan 8.230 nan 0.000 0.474 145 L N 3.942 125.267 121.223 0.170 0.000 2.280 145 L HA 0.728 5.141 4.340 0.120 0.000 0.287 145 L C -0.676 176.259 176.870 0.108 0.000 1.023 145 L CA 0.146 55.093 54.840 0.179 0.000 0.819 145 L CB 1.153 43.362 42.059 0.249 0.000 1.212 145 L HN 0.521 nan 8.230 nan 0.000 0.420 146 V N 5.713 125.688 119.914 0.101 0.000 2.328 146 V HA 0.488 4.681 4.120 0.120 0.000 0.278 146 V C -0.028 176.173 176.094 0.178 0.000 1.021 146 V CA -0.627 61.695 62.300 0.036 0.000 0.838 146 V CB 0.982 32.792 31.823 -0.021 0.000 0.999 146 V HN 0.766 nan 8.190 nan 0.000 0.447 147 K N 2.981 123.452 120.400 0.119 0.000 2.375 147 K HA 0.487 4.880 4.320 0.120 0.000 0.249 147 K C -0.878 175.820 176.600 0.164 0.000 0.942 147 K CA -0.552 55.846 56.287 0.184 0.000 0.806 147 K CB 1.350 33.980 32.500 0.218 0.000 1.227 147 K HN 0.627 nan 8.250 nan 0.000 0.430 148 D N 2.148 122.622 120.400 0.123 0.000 2.760 148 D HA -0.206 4.506 4.640 0.120 0.000 0.244 148 D C -1.241 175.122 176.300 0.103 0.000 1.123 148 D CA 1.249 55.289 54.000 0.066 0.000 0.719 148 D CB -1.438 39.407 40.800 0.075 0.000 1.045 148 D HN 0.500 nan 8.370 nan 0.000 0.426 149 Y N -1.560 118.764 120.300 0.041 0.000 2.602 149 Y HA 0.825 5.444 4.550 0.115 0.000 0.342 149 Y C -0.986 175.053 175.900 0.232 0.000 1.029 149 Y CA -1.741 56.342 58.100 -0.029 0.000 1.080 149 Y CB 1.620 39.844 38.460 -0.392 0.000 1.284 149 Y HN -0.042 nan 8.280 nan 0.000 0.485 150 F N 2.873 122.964 119.950 0.235 0.000 2.669 150 F HA 0.603 5.206 4.527 0.126 0.000 0.315 150 F C -3.045 173.009 175.800 0.423 0.000 1.109 150 F CA -1.871 56.318 58.000 0.315 0.000 1.028 150 F CB 2.313 41.406 39.000 0.156 0.000 1.287 150 F HN 0.468 nan 8.300 nan 0.000 0.452 151 P HA 0.274 nan 4.420 nan 0.000 0.310 151 P C -0.960 176.265 177.300 -0.126 0.000 1.309 151 P CA -0.256 62.258 63.100 -0.978 0.000 0.769 151 P CB 1.319 32.475 31.700 -0.906 0.000 1.327 152 E N 0.125 120.152 120.200 -0.289 0.000 2.391 152 E HA 0.207 4.629 4.350 0.120 0.000 0.255 152 E C -1.806 174.758 176.600 -0.060 0.000 1.187 152 E CA -1.142 55.184 56.400 -0.124 0.000 0.941 152 E CB -0.156 29.334 29.700 -0.351 0.000 1.010 152 E HN 0.451 nan 8.360 nan 0.000 0.458 153 P HA 0.349 nan 4.420 nan 0.000 0.291 153 P C -1.204 176.104 177.300 0.013 0.000 1.304 153 P CA -0.564 62.533 63.100 -0.004 0.000 0.929 153 P CB 1.590 33.262 31.700 -0.046 0.000 1.317 154 V N 0.097 119.962 119.914 -0.081 0.000 2.735 154 V HA 0.535 4.728 4.120 0.120 0.000 0.310 154 V C -0.055 175.971 176.094 -0.113 0.000 1.061 154 V CA -0.348 61.842 62.300 -0.184 0.000 0.913 154 V CB 2.214 33.716 31.823 -0.535 0.000 1.005 154 V HN 0.859 nan 8.190 nan 0.000 0.428 155 T N 1.901 116.395 114.554 -0.100 0.000 2.829 155 T HA 0.832 5.254 4.350 0.120 0.000 0.280 155 T C -0.951 173.696 174.700 -0.088 0.000 0.999 155 T CA -0.672 61.386 62.100 -0.070 0.000 0.983 155 T CB 1.620 70.456 68.868 -0.054 0.000 0.968 155 T HN 0.367 nan 8.240 nan 0.000 0.446 156 V N 3.007 122.881 119.914 -0.067 0.000 2.588 156 V HA 0.806 4.998 4.120 0.120 0.000 0.304 156 V C 0.062 176.106 176.094 -0.083 0.000 1.042 156 V CA -0.702 61.532 62.300 -0.110 0.000 0.877 156 V CB 1.771 33.549 31.823 -0.076 0.000 0.996 156 V HN 1.306 nan 8.190 nan 0.000 0.425 157 S N 2.455 118.053 115.700 -0.171 0.000 2.704 157 S HA 0.837 5.379 4.470 0.120 0.000 0.296 157 S C -1.790 172.656 174.600 -0.257 0.000 1.138 157 S CA -0.836 57.324 58.200 -0.067 0.000 0.875 157 S CB 1.955 65.141 63.200 -0.024 0.000 1.151 157 S HN 0.513 nan 8.310 nan 0.000 0.500 158 W N 0.604 121.916 121.300 0.020 0.000 2.785 158 W HA 0.553 5.284 4.660 0.118 0.000 0.333 158 W C -0.365 176.171 176.519 0.028 0.000 1.062 158 W CA -0.226 57.144 57.345 0.042 0.000 1.233 158 W CB 0.945 30.447 29.460 0.069 0.000 1.413 158 W HN 0.827 nan 8.180 nan 0.000 0.489 159 N N 1.838 120.667 118.700 0.215 0.000 2.714 159 N HA -0.240 4.572 4.740 0.120 0.000 0.252 159 N C 0.148 175.692 175.510 0.057 0.000 1.014 159 N CA 1.660 54.777 53.050 0.111 0.000 0.735 159 N CB -1.659 36.892 38.487 0.107 0.000 0.924 159 N HN 0.542 nan 8.380 nan 0.000 0.540 160 S N -2.908 112.804 115.700 0.020 0.000 3.561 160 S HA -0.145 4.398 4.470 0.120 0.000 0.318 160 S C 1.345 175.955 174.600 0.016 0.000 1.181 160 S CA 1.739 59.940 58.200 0.001 0.000 0.916 160 S CB -1.530 61.668 63.200 -0.003 0.000 0.966 160 S HN 1.708 nan 8.310 nan 0.000 0.550 161 G N -0.545 108.280 108.800 0.042 0.000 2.175 161 G HA2 -0.129 3.904 3.960 0.120 0.000 0.244 161 G HA3 -0.129 3.904 3.960 0.120 0.000 0.244 161 G C 0.816 175.751 174.900 0.058 0.000 0.982 161 G CA 0.918 46.049 45.100 0.051 0.000 0.641 161 G HN 1.667 nan 8.290 nan 0.000 0.527 162 A N -0.824 122.031 122.820 0.059 0.000 2.016 162 A HA 0.585 4.977 4.320 0.120 0.000 0.217 162 A C 1.235 178.855 177.584 0.060 0.000 1.162 162 A CA 1.549 53.614 52.037 0.046 0.000 0.662 162 A CB 0.054 19.073 19.000 0.032 0.000 0.812 162 A HN 1.275 nan 8.150 nan 0.000 0.450 163 L N 1.471 122.757 121.223 0.104 0.000 2.261 163 L HA 0.414 4.826 4.340 0.120 0.000 0.289 163 L C 1.002 177.934 176.870 0.104 0.000 1.059 163 L CA 1.044 55.950 54.840 0.109 0.000 0.816 163 L CB 1.038 43.202 42.059 0.176 0.000 1.191 163 L HN 0.289 nan 8.230 nan 0.000 0.431 164 T N -0.873 113.703 114.554 0.037 0.000 2.954 164 T HA 0.147 4.569 4.350 0.120 0.000 0.252 164 T C 0.836 175.500 174.700 -0.061 0.000 0.983 164 T CA 0.326 62.429 62.100 0.005 0.000 0.941 164 T CB -0.122 68.749 68.868 0.005 0.000 1.141 164 T HN 0.484 nan 8.240 nan 0.000 0.500 165 S N 1.192 116.860 115.700 -0.053 0.000 2.515 165 S HA 0.419 4.962 4.470 0.120 0.000 0.285 165 S C 1.669 176.182 174.600 -0.145 0.000 1.265 165 S CA 0.808 58.959 58.200 -0.082 0.000 1.079 165 S CB -0.675 62.498 63.200 -0.045 0.000 0.877 165 S HN 1.376 nan 8.310 nan 0.000 0.493 166 G N 3.133 111.812 108.800 -0.201 0.000 2.168 166 G HA2 -0.227 3.805 3.960 0.120 0.000 0.263 166 G HA3 -0.227 3.805 3.960 0.120 0.000 0.263 166 G C 0.113 174.764 174.900 -0.415 0.000 0.977 166 G CA 0.238 45.173 45.100 -0.274 0.000 0.659 166 G HN 0.974 nan 8.290 nan 0.000 0.533 167 V N 1.949 121.616 119.914 -0.412 0.000 2.546 167 V HA 0.575 4.768 4.120 0.120 0.000 0.284 167 V C 0.179 175.998 176.094 -0.458 0.000 1.050 167 V CA -0.548 61.531 62.300 -0.368 0.000 0.981 167 V CB 1.475 33.198 31.823 -0.166 0.000 0.990 167 V HN 0.357 nan 8.190 nan 0.000 0.474 168 H N 1.932 120.938 119.070 -0.107 0.000 2.924 168 H HA 0.397 5.024 4.556 0.119 0.000 0.333 168 H C -0.608 174.573 175.328 -0.246 0.000 0.979 168 H CA -0.415 55.485 56.048 -0.246 0.000 1.326 168 H CB 2.097 31.634 29.762 -0.374 0.000 1.600 168 H HN 0.559 nan 8.280 nan 0.000 0.520 169 T N 4.870 119.360 114.554 -0.107 0.000 2.770 169 T HA 0.343 4.765 4.350 0.120 0.000 0.283 169 T C 0.239 174.846 174.700 -0.155 0.000 0.988 169 T CA -0.476 61.626 62.100 0.003 0.000 0.957 169 T CB 0.244 69.165 68.868 0.088 0.000 0.930 169 T HN 0.165 nan 8.240 nan 0.000 0.443 170 F N 3.364 123.387 119.950 0.122 0.000 2.370 170 F HA 0.415 5.015 4.527 0.120 0.000 0.324 170 F C -1.685 174.166 175.800 0.086 0.000 1.116 170 F CA -2.368 55.686 58.000 0.091 0.000 1.123 170 F CB 0.080 39.131 39.000 0.084 0.000 1.238 170 F HN 0.328 nan 8.300 nan 0.000 0.536 171 P HA 0.144 nan 4.420 nan 0.000 0.268 171 P C -0.901 176.518 177.300 0.198 0.000 1.205 171 P CA -0.187 63.014 63.100 0.168 0.000 0.771 171 P CB 0.478 32.263 31.700 0.141 0.000 0.858 172 A N 2.712 125.632 122.820 0.167 0.000 2.406 172 A HA 0.456 4.849 4.320 0.120 0.000 0.243 172 A C 0.119 177.835 177.584 0.221 0.000 1.082 172 A CA -0.152 52.010 52.037 0.209 0.000 0.786 172 A CB -0.062 19.039 19.000 0.167 0.000 1.029 172 A HN 0.460 nan 8.150 nan 0.000 0.495 173 V N -0.113 119.938 119.914 0.229 0.000 2.769 173 V HA 0.712 4.904 4.120 0.120 0.000 0.312 173 V C -0.343 175.846 176.094 0.158 0.000 1.061 173 V CA -1.064 61.344 62.300 0.179 0.000 0.931 173 V CB 1.313 33.194 31.823 0.097 0.000 1.010 173 V HN 0.886 nan 8.190 nan 0.000 0.433 174 L N 3.389 124.644 121.223 0.053 0.000 2.331 174 L HA 0.478 4.890 4.340 0.120 0.000 0.278 174 L C 0.387 177.181 176.870 -0.125 0.000 1.106 174 L CA 0.688 55.404 54.840 -0.206 0.000 0.824 174 L CB 0.918 42.852 42.059 -0.210 0.000 1.142 174 L HN 0.908 nan 8.230 nan 0.000 0.443 175 Q N 2.080 121.786 119.800 -0.158 0.000 2.171 175 Q HA 0.284 4.697 4.340 0.120 0.000 0.217 175 Q C 1.122 177.064 176.000 -0.096 0.000 0.995 175 Q CA -0.415 55.333 55.803 -0.091 0.000 0.979 175 Q CB 1.100 29.795 28.738 -0.073 0.000 1.152 175 Q HN 0.753 nan 8.270 nan 0.000 0.525 176 S N 0.240 115.901 115.700 -0.065 0.000 2.440 176 S HA -0.145 4.397 4.470 0.120 0.000 0.238 176 S C 1.689 176.245 174.600 -0.073 0.000 1.010 176 S CA 1.446 59.611 58.200 -0.060 0.000 0.972 176 S CB -0.189 62.987 63.200 -0.041 0.000 0.774 176 S HN 0.691 nan 8.310 nan 0.000 0.501 177 S N 0.137 115.787 115.700 -0.084 0.000 2.562 177 S HA 0.346 4.889 4.470 0.120 0.000 0.221 177 S C 1.542 176.058 174.600 -0.140 0.000 0.975 177 S CA 0.604 58.748 58.200 -0.093 0.000 0.918 177 S CB -0.054 63.101 63.200 -0.076 0.000 0.772 177 S HN 0.714 nan 8.310 nan 0.000 0.531 178 G N 0.672 109.368 108.800 -0.173 0.000 2.157 178 G HA2 -0.205 3.827 3.960 0.120 0.000 0.248 178 G HA3 -0.205 3.827 3.960 0.120 0.000 0.248 178 G C -0.130 174.584 174.900 -0.309 0.000 0.979 178 G CA 0.300 45.255 45.100 -0.242 0.000 0.650 178 G HN 0.529 nan 8.290 nan 0.000 0.529 179 L N -0.481 120.588 121.223 -0.256 0.000 2.334 179 L HA 0.696 5.108 4.340 0.120 0.000 0.272 179 L C 0.541 177.191 176.870 -0.367 0.000 1.020 179 L CA -1.573 53.136 54.840 -0.217 0.000 0.812 179 L CB 0.990 42.992 42.059 -0.096 0.000 1.264 179 L HN 0.078 nan 8.230 nan 0.000 0.439 180 Y N 0.051 120.143 120.300 -0.346 0.000 2.316 180 Y HA 0.389 5.014 4.550 0.126 0.000 0.324 180 Y C 0.553 176.182 175.900 -0.451 0.000 1.267 180 Y CA 0.112 57.900 58.100 -0.520 0.000 1.311 180 Y CB 1.731 39.620 38.460 -0.953 0.000 1.267 180 Y HN 0.443 nan 8.280 nan 0.000 0.516 181 S N 3.073 118.790 115.700 0.028 0.000 2.548 181 S HA 0.733 5.275 4.470 0.120 0.000 0.276 181 S C -1.715 173.028 174.600 0.238 0.000 1.129 181 S CA -0.712 57.581 58.200 0.155 0.000 0.931 181 S CB 0.759 64.022 63.200 0.105 0.000 1.068 181 S HN 0.661 nan 8.310 nan 0.000 0.480 182 L N 3.458 124.859 121.223 0.296 0.000 2.466 182 L HA 0.877 5.289 4.340 0.120 0.000 0.258 182 L C -1.019 175.988 176.870 0.229 0.000 0.973 182 L CA -0.370 54.631 54.840 0.268 0.000 0.826 182 L CB 2.111 44.356 42.059 0.311 0.000 1.372 182 L HN 0.769 nan 8.230 nan 0.000 0.409 183 S N 1.610 117.463 115.700 0.254 0.000 2.566 183 S HA 0.790 5.333 4.470 0.120 0.000 0.298 183 S C -0.768 174.088 174.600 0.427 0.000 1.083 183 S CA -0.654 57.708 58.200 0.270 0.000 0.978 183 S CB 1.831 65.129 63.200 0.164 0.000 1.073 183 S HN 0.718 nan 8.310 nan 0.000 0.491 184 S N 0.687 116.630 115.700 0.406 0.000 2.557 184 S HA 0.736 5.279 4.470 0.120 0.000 0.291 184 S C -0.694 174.220 174.600 0.523 0.000 1.116 184 S CA -0.445 58.044 58.200 0.481 0.000 0.992 184 S CB 0.744 64.228 63.200 0.474 0.000 1.028 184 S HN 1.618 nan 8.310 nan 0.000 0.484 185 V N 2.072 122.226 119.914 0.400 0.000 3.074 185 V HA 1.006 5.198 4.120 0.120 0.000 0.314 185 V C -0.780 175.221 176.094 -0.154 0.000 1.117 185 V CA -0.737 61.668 62.300 0.175 0.000 1.014 185 V CB 1.537 33.497 31.823 0.229 0.000 1.057 185 V HN 0.795 nan 8.190 nan 0.000 0.438 186 V N 2.002 121.672 119.914 -0.407 0.000 2.808 186 V HA 0.786 4.978 4.120 0.120 0.000 0.308 186 V C -0.059 175.811 176.094 -0.373 0.000 1.099 186 V CA 0.560 62.541 62.300 -0.533 0.000 0.920 186 V CB 2.434 33.661 31.823 -0.993 0.000 1.014 186 V HN 1.491 nan 8.190 nan 0.000 0.425 187 T N 3.998 118.401 114.554 -0.251 0.000 2.907 187 T HA 0.841 5.263 4.350 0.120 0.000 0.284 187 T C -0.296 174.285 174.700 -0.199 0.000 1.004 187 T CA -0.088 61.905 62.100 -0.179 0.000 1.063 187 T CB 1.474 70.293 68.868 -0.082 0.000 0.992 187 T HN 1.725 nan 8.240 nan 0.000 0.483 188 V N -1.541 118.264 119.914 -0.182 0.000 3.206 188 V HA 0.786 4.978 4.120 0.120 0.000 0.305 188 V C -3.337 172.715 176.094 -0.069 0.000 1.257 188 V CA -3.148 59.071 62.300 -0.135 0.000 1.057 188 V CB 1.422 33.094 31.823 -0.251 0.000 1.075 188 V HN 0.665 nan 8.190 nan 0.000 0.443 189 P HA 0.326 nan 4.420 nan 0.000 0.271 189 P C 0.787 178.086 177.300 -0.000 0.000 1.220 189 P CA 0.313 63.412 63.100 -0.001 0.000 0.768 189 P CB 1.141 32.853 31.700 0.021 0.000 0.848 190 S N 2.003 117.698 115.700 -0.007 0.000 2.374 190 S HA -0.202 4.340 4.470 0.120 0.000 0.227 190 S C 1.933 176.543 174.600 0.017 0.000 1.037 190 S CA 2.120 60.317 58.200 -0.004 0.000 1.024 190 S CB -0.882 62.316 63.200 -0.003 0.000 0.861 190 S HN 0.704 nan 8.310 nan 0.000 0.456 191 S N 2.089 117.802 115.700 0.021 0.000 2.419 191 S HA -0.122 4.420 4.470 0.120 0.000 0.233 191 S C 1.884 176.513 174.600 0.050 0.000 1.016 191 S CA 1.336 59.554 58.200 0.030 0.000 0.974 191 S CB -0.710 62.504 63.200 0.023 0.000 0.786 191 S HN 0.638 nan 8.310 nan 0.000 0.492 192 S N 1.840 117.584 115.700 0.073 0.000 2.515 192 S HA 0.149 4.691 4.470 0.120 0.000 0.231 192 S C 1.717 176.423 174.600 0.177 0.000 0.987 192 S CA 0.507 58.779 58.200 0.121 0.000 0.936 192 S CB -0.870 62.439 63.200 0.182 0.000 0.766 192 S HN 0.550 nan 8.310 nan 0.000 0.528 193 L N 0.892 122.198 121.223 0.139 0.000 2.191 193 L HA 0.029 4.441 4.340 0.120 0.000 0.212 193 L C 2.575 179.514 176.870 0.115 0.000 1.103 193 L CA 1.214 56.143 54.840 0.148 0.000 0.769 193 L CB -0.693 41.409 42.059 0.071 0.000 0.908 193 L HN 0.579 nan 8.230 nan 0.000 0.438 194 G N -1.755 107.091 108.800 0.078 0.000 3.126 194 G HA2 -0.017 4.015 3.960 0.120 0.000 0.224 194 G HA3 -0.017 4.015 3.960 0.120 0.000 0.224 194 G C 1.183 176.109 174.900 0.043 0.000 1.142 194 G CA 0.725 45.858 45.100 0.055 0.000 0.759 194 G HN 0.393 nan 8.290 nan 0.000 0.550 195 T N -3.542 111.039 114.554 0.045 0.000 3.040 195 T HA 0.408 4.830 4.350 0.120 0.000 0.266 195 T C 0.272 174.972 174.700 0.001 0.000 1.005 195 T CA -0.278 61.835 62.100 0.022 0.000 0.906 195 T CB 0.589 69.469 68.868 0.020 0.000 1.082 195 T HN 0.272 nan 8.240 nan 0.000 0.531 196 Q N 0.258 120.057 119.800 -0.002 0.000 2.647 196 Q HA 0.406 4.819 4.340 0.120 0.000 0.283 196 Q C -1.897 174.044 176.000 -0.099 0.000 0.943 196 Q CA -0.517 55.236 55.803 -0.082 0.000 0.813 196 Q CB 1.840 30.488 28.738 -0.150 0.000 1.477 196 Q HN 0.196 nan 8.270 nan 0.000 0.393 197 T N 2.127 116.588 114.554 -0.156 0.000 2.859 197 T HA 0.553 4.976 4.350 0.120 0.000 0.281 197 T C -1.406 173.160 174.700 -0.223 0.000 1.005 197 T CA -0.180 61.875 62.100 -0.075 0.000 1.025 197 T CB 0.357 69.219 68.868 -0.009 0.000 0.977 197 T HN 0.323 nan 8.240 nan 0.000 0.458 198 Y N 1.810 122.188 120.300 0.130 0.000 2.352 198 Y HA 0.626 5.248 4.550 0.120 0.000 0.339 198 Y C 0.168 176.239 175.900 0.286 0.000 0.992 198 Y CA -1.033 57.206 58.100 0.233 0.000 1.100 198 Y CB 1.104 39.706 38.460 0.236 0.000 1.192 198 Y HN 0.419 nan 8.280 nan 0.000 0.458 199 I N 3.972 124.780 120.570 0.397 0.000 2.499 199 I HA 0.337 4.579 4.170 0.120 0.000 0.288 199 I C -0.730 175.307 176.117 -0.134 0.000 1.048 199 I CA -0.899 60.485 61.300 0.141 0.000 1.062 199 I CB 1.319 39.348 38.000 0.049 0.000 1.238 199 I HN 0.667 nan 8.210 nan 0.000 0.426 200 c N 3.208 121.472 118.600 -0.559 0.000 2.350 200 c HA 0.637 5.279 4.570 0.120 0.000 0.348 200 c C -0.240 173.538 174.090 -0.519 0.000 1.260 200 c CA -0.705 54.965 56.329 -1.099 0.000 1.966 200 c CB -0.173 41.405 42.510 -1.554 0.000 2.380 200 c HN 0.800 nan 8.230 nan 0.000 0.535 201 N N 1.736 120.170 118.700 -0.443 0.000 2.392 201 N HA 0.637 5.449 4.740 0.120 0.000 0.283 201 N C -1.156 174.212 175.510 -0.237 0.000 1.003 201 N CA -0.510 52.389 53.050 -0.252 0.000 0.892 201 N CB 1.923 40.309 38.487 -0.168 0.000 1.193 201 N HN 0.649 nan 8.380 nan 0.000 0.487 202 V N 1.901 121.701 119.914 -0.191 0.000 2.495 202 V HA 0.481 4.673 4.120 0.120 0.000 0.298 202 V C -0.584 175.434 176.094 -0.127 0.000 1.031 202 V CA -0.743 61.454 62.300 -0.172 0.000 0.871 202 V CB 1.620 33.332 31.823 -0.186 0.000 0.988 202 V HN 0.691 nan 8.190 nan 0.000 0.432 203 N N 2.275 120.909 118.700 -0.110 0.000 2.346 203 N HA 0.342 5.154 4.740 0.120 0.000 0.289 203 N C -1.055 174.425 175.510 -0.049 0.000 1.027 203 N CA -0.484 52.521 53.050 -0.074 0.000 0.864 203 N CB 1.328 39.774 38.487 -0.070 0.000 1.370 203 N HN 0.835 nan 8.380 nan 0.000 0.481 204 H N 4.028 123.010 119.070 -0.147 0.000 2.791 204 H HA 0.237 4.864 4.556 0.119 0.000 0.272 204 H C 0.241 175.515 175.328 -0.091 0.000 1.188 204 H CA -0.331 55.622 56.048 -0.158 0.000 1.436 204 H CB 0.805 30.459 29.762 -0.179 0.000 1.467 204 H HN 0.577 nan 8.280 nan 0.000 0.500 205 K N 2.794 123.038 120.400 -0.260 0.000 2.074 205 K HA -0.105 4.287 4.320 0.120 0.000 0.209 205 K C -1.023 175.398 176.600 -0.298 0.000 1.048 205 K CA 1.243 57.394 56.287 -0.226 0.000 0.926 205 K CB -0.756 31.649 32.500 -0.159 0.000 0.713 205 K HN 0.465 nan 8.250 nan 0.000 0.444 206 P HA -0.153 nan 4.420 nan 0.000 0.217 206 P C 1.033 178.219 177.300 -0.190 0.000 1.148 206 P CA 1.555 64.442 63.100 -0.355 0.000 0.828 206 P CB 0.058 31.501 31.700 -0.429 0.000 0.783 207 S N -3.073 112.524 115.700 -0.172 0.000 2.593 207 S HA 0.205 4.748 4.470 0.120 0.000 0.236 207 S C 0.650 175.264 174.600 0.024 0.000 0.991 207 S CA -0.221 58.009 58.200 0.049 0.000 0.963 207 S CB -1.084 62.269 63.200 0.256 0.000 0.865 207 S HN -0.009 nan 8.310 nan 0.000 0.488 208 N N 1.281 119.959 118.700 -0.037 0.000 2.716 208 N HA -0.154 4.659 4.740 0.120 0.000 0.250 208 N C -1.057 174.449 175.510 -0.005 0.000 1.033 208 N CA 1.146 54.179 53.050 -0.029 0.000 0.727 208 N CB -1.765 36.711 38.487 -0.020 0.000 0.950 208 N HN 0.551 nan 8.380 nan 0.000 0.541 209 T N 1.327 115.891 114.554 0.015 0.000 2.795 209 T HA 0.431 4.853 4.350 0.120 0.000 0.282 209 T C 0.030 174.720 174.700 -0.016 0.000 0.980 209 T CA -0.401 61.708 62.100 0.014 0.000 1.012 209 T CB 1.317 70.212 68.868 0.046 0.000 0.936 209 T HN 0.101 nan 8.240 nan 0.000 0.457 210 K N 2.431 122.811 120.400 -0.032 0.000 2.471 210 K HA 0.672 5.064 4.320 0.120 0.000 0.252 210 K C -1.435 175.130 176.600 -0.059 0.000 0.938 210 K CA -0.731 55.526 56.287 -0.050 0.000 0.796 210 K CB 2.355 34.828 32.500 -0.045 0.000 1.161 210 K HN 0.292 nan 8.250 nan 0.000 0.425 211 V N 2.269 122.134 119.914 -0.082 0.000 2.709 211 V HA 0.324 4.516 4.120 0.120 0.000 0.308 211 V C -1.089 174.943 176.094 -0.104 0.000 1.062 211 V CA -0.951 61.296 62.300 -0.088 0.000 0.901 211 V CB 2.236 33.994 31.823 -0.109 0.000 1.003 211 V HN 0.711 nan 8.190 nan 0.000 0.425 212 D N 3.344 123.692 120.400 -0.086 0.000 2.425 212 D HA 0.433 5.145 4.640 0.120 0.000 0.240 212 D C -0.582 175.670 176.300 -0.079 0.000 1.080 212 D CA -0.553 53.391 54.000 -0.093 0.000 0.836 212 D CB 2.440 43.203 40.800 -0.062 0.000 1.125 212 D HN 0.344 nan 8.370 nan 0.000 0.525 213 K N 1.834 122.172 120.400 -0.103 0.000 2.358 213 K HA 0.220 4.612 4.320 0.120 0.000 0.260 213 K C -0.557 176.036 176.600 -0.013 0.000 0.956 213 K CA -0.719 55.535 56.287 -0.055 0.000 0.834 213 K CB 1.308 33.769 32.500 -0.066 0.000 1.102 213 K HN 0.086 nan 8.250 nan 0.000 0.431 214 K N 3.289 123.710 120.400 0.035 0.000 2.276 214 K HA 0.289 4.681 4.320 0.120 0.000 0.283 214 K C -1.052 175.624 176.600 0.128 0.000 1.044 214 K CA -0.561 55.778 56.287 0.087 0.000 0.944 214 K CB 0.792 33.335 32.500 0.071 0.000 1.012 214 K HN 0.371 nan 8.250 nan 0.000 0.472 215 V N 4.973 125.011 119.914 0.207 0.000 2.350 215 V HA 0.269 4.461 4.120 0.120 0.000 0.285 215 V C -0.562 175.651 176.094 0.199 0.000 1.014 215 V CA -0.641 61.789 62.300 0.217 0.000 0.831 215 V CB 1.165 33.182 31.823 0.323 0.000 1.000 215 V HN 0.842 nan 8.190 nan 0.000 0.433 216 E N 5.675 125.959 120.200 0.140 0.000 2.277 216 E HA 0.548 4.970 4.350 0.120 0.000 0.266 216 E C -2.346 174.306 176.600 0.086 0.000 0.901 216 E CA -1.774 54.697 56.400 0.119 0.000 0.782 216 E CB 2.377 32.135 29.700 0.097 0.000 1.228 216 E HN 0.479 nan 8.360 nan 0.000 0.424 217 P HA 0.000 nan 4.420 nan 0.000 0.216 217 P CA 0.000 63.129 63.100 0.048 0.000 0.800 217 P CB 0.000 31.725 31.700 0.041 0.000 0.726