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 2ghw_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVQLVQSGGG VVQPGKSLRL ScAASGFAFS SYAMHWVRQA PGKGLEWVAV DATA SEQUENCE ISYDGSNKYY ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYcARDR DATA SEQUENCE SYYLDYWGQG TLVTVSSXXX XXXXXXXXXX XSETTLTQSP ATLSLSPGER DATA SEQUENCE ATLScRASQS VRSNLAWYQQ KPGQAPRPLI YDASTRATGI PDRFSGSGSG DATA SEQUENCE TDFTLTISRL EPEDFAVYYc QQRSNWPPTF GQGTKVEVKS GLVPR 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 0.000 176.561 176.600 -0.065 0.000 1.382 1 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 1 E CB 0.000 29.713 29.700 0.022 0.000 0.812 2 V N 3.497 123.273 119.914 -0.230 0.000 2.488 2 V HA 0.306 4.427 4.120 0.002 0.000 0.277 2 V C -0.125 175.887 176.094 -0.137 0.000 1.046 2 V CA 0.126 62.237 62.300 -0.315 0.000 0.986 2 V CB 1.235 32.382 31.823 -1.126 0.000 0.989 2 V HN 0.629 nan 8.190 nan 0.000 0.475 3 Q N 3.924 123.733 119.800 0.015 0.000 2.375 3 Q HA 0.709 5.050 4.340 0.002 0.000 0.271 3 Q C -1.332 174.725 176.000 0.095 0.000 1.074 3 Q CA -0.321 55.517 55.803 0.058 0.000 0.808 3 Q CB 2.297 31.061 28.738 0.042 0.000 1.327 3 Q HN 0.679 nan 8.270 nan 0.000 0.441 4 L N 2.350 123.633 121.223 0.100 0.000 2.415 4 L HA 0.610 4.951 4.340 0.002 0.000 0.268 4 L C -1.125 175.788 176.870 0.071 0.000 0.984 4 L CA -0.946 53.945 54.840 0.086 0.000 0.853 4 L CB 1.674 43.792 42.059 0.098 0.000 1.215 4 L HN 0.287 nan 8.230 nan 0.000 0.419 5 V N 3.092 123.028 119.914 0.036 0.000 2.357 5 V HA 0.347 4.468 4.120 0.002 0.000 0.284 5 V C 0.006 176.125 176.094 0.041 0.000 1.018 5 V CA -0.553 61.772 62.300 0.042 0.000 0.841 5 V CB 1.498 33.335 31.823 0.023 0.000 0.991 5 V HN 0.725 nan 8.190 nan 0.000 0.437 6 Q N 2.636 122.480 119.800 0.074 0.000 2.227 6 Q HA 0.758 5.099 4.340 0.002 0.000 0.245 6 Q C -0.175 175.872 176.000 0.078 0.000 0.926 6 Q CA -0.440 55.424 55.803 0.102 0.000 0.895 6 Q CB 2.058 30.889 28.738 0.155 0.000 1.230 6 Q HN 0.913 nan 8.270 nan 0.000 0.450 7 S N -1.303 114.446 115.700 0.082 0.000 2.570 7 S HA 0.781 5.253 4.470 0.002 0.000 0.270 7 S C 0.012 174.635 174.600 0.038 0.000 1.149 7 S CA -0.298 57.932 58.200 0.050 0.000 0.837 7 S CB 1.798 65.019 63.200 0.036 0.000 1.124 7 S HN 1.016 nan 8.310 nan 0.000 0.465 8 G N -0.243 108.561 108.800 0.006 0.000 2.181 8 G HA2 0.229 4.191 3.960 0.002 0.000 0.152 8 G HA3 0.229 4.191 3.960 0.002 0.000 0.152 8 G C 0.431 175.291 174.900 -0.067 0.000 1.026 8 G CA 0.003 45.086 45.100 -0.029 0.000 0.699 8 G HN 1.289 nan 8.290 nan 0.000 0.497 9 G N -0.732 108.040 108.800 -0.046 0.000 2.666 9 G HA2 0.972 4.934 3.960 0.002 0.000 0.207 9 G HA3 0.972 4.934 3.960 0.002 0.000 0.207 9 G C 0.904 175.772 174.900 -0.055 0.000 1.481 9 G CA 0.806 45.870 45.100 -0.059 0.000 1.071 9 G HN 2.057 nan 8.290 nan 0.000 0.572 10 G N -3.041 105.736 108.800 -0.038 0.000 2.498 10 G HA2 0.237 4.198 3.960 0.002 0.000 0.651 10 G HA3 0.237 4.198 3.960 0.002 0.000 0.651 10 G C -0.710 174.172 174.900 -0.030 0.000 1.284 10 G CA -0.314 44.769 45.100 -0.029 0.000 0.950 10 G HN 1.297 nan 8.290 nan 0.000 0.511 11 V N 0.313 120.214 119.914 -0.022 0.000 2.530 11 V HA 0.597 4.719 4.120 0.002 0.000 0.282 11 V C 1.114 177.192 176.094 -0.027 0.000 1.048 11 V CA 0.314 62.603 62.300 -0.018 0.000 0.997 11 V CB 0.638 32.454 31.823 -0.011 0.000 0.987 11 V HN 1.768 nan 8.190 nan 0.000 0.477 12 V N 1.772 121.670 119.914 -0.026 0.000 3.078 12 V HA 0.640 4.761 4.120 0.002 0.000 0.311 12 V C -0.692 175.392 176.094 -0.018 0.000 1.138 12 V CA -0.987 61.295 62.300 -0.030 0.000 1.007 12 V CB 2.111 33.906 31.823 -0.048 0.000 1.045 12 V HN 0.680 nan 8.190 nan 0.000 0.432 13 Q N 1.142 120.931 119.800 -0.018 0.000 2.260 13 Q HA 0.487 4.828 4.340 0.002 0.000 0.238 13 Q C -2.571 173.424 176.000 -0.008 0.000 0.948 13 Q CA -1.839 53.958 55.803 -0.011 0.000 0.895 13 Q CB 1.354 30.085 28.738 -0.011 0.000 1.218 13 Q HN 0.595 nan 8.270 nan 0.000 0.470 14 P HA 0.012 nan 4.420 nan 0.000 0.265 14 P C 0.411 177.710 177.300 -0.001 0.000 1.193 14 P CA 0.946 64.048 63.100 0.004 0.000 0.765 14 P CB 0.315 32.019 31.700 0.007 0.000 0.823 15 G N 1.318 110.119 108.800 0.002 0.000 2.176 15 G HA2 -0.249 3.712 3.960 0.002 0.000 0.253 15 G HA3 -0.249 3.712 3.960 0.002 0.000 0.253 15 G C 0.279 175.171 174.900 -0.015 0.000 0.979 15 G CA -0.042 45.056 45.100 -0.003 0.000 0.641 15 G HN 0.541 nan 8.290 nan 0.000 0.530 16 K N 0.093 120.479 120.400 -0.023 0.000 2.177 16 K HA 0.714 5.035 4.320 0.002 0.000 0.238 16 K C 0.243 176.807 176.600 -0.060 0.000 1.015 16 K CA -0.293 55.970 56.287 -0.040 0.000 0.922 16 K CB 1.000 33.476 32.500 -0.041 0.000 1.127 16 K HN 0.132 nan 8.250 nan 0.000 0.469 17 S N 0.584 116.236 115.700 -0.080 0.000 2.664 17 S HA 0.627 5.099 4.470 0.002 0.000 0.304 17 S C -1.400 173.113 174.600 -0.145 0.000 1.099 17 S CA -0.788 57.342 58.200 -0.117 0.000 1.003 17 S CB 0.933 64.069 63.200 -0.107 0.000 1.092 17 S HN 0.317 nan 8.310 nan 0.000 0.525 18 L N 1.876 122.977 121.223 -0.203 0.000 2.666 18 L HA 0.410 4.752 4.340 0.002 0.000 0.259 18 L C -1.243 175.450 176.870 -0.295 0.000 0.919 18 L CA -0.123 54.578 54.840 -0.231 0.000 0.927 18 L CB 1.978 43.882 42.059 -0.259 0.000 1.423 18 L HN 0.718 nan 8.230 nan 0.000 0.426 19 R N 4.125 124.484 120.500 -0.235 0.000 2.514 19 R HA 0.770 5.111 4.340 0.002 0.000 0.301 19 R C -1.413 174.765 176.300 -0.203 0.000 0.962 19 R CA -0.637 55.326 56.100 -0.228 0.000 0.882 19 R CB 1.654 31.863 30.300 -0.151 0.000 1.143 19 R HN 0.617 nan 8.270 nan 0.000 0.452 20 L N 1.883 122.949 121.223 -0.262 0.000 2.331 20 L HA 0.484 4.825 4.340 0.002 0.000 0.275 20 L C -0.165 176.754 176.870 0.082 0.000 1.022 20 L CA -0.705 54.022 54.840 -0.188 0.000 0.812 20 L CB 2.154 43.904 42.059 -0.514 0.000 1.257 20 L HN 0.597 nan 8.230 nan 0.000 0.435 21 S N 0.564 116.370 115.700 0.178 0.000 2.536 21 S HA 0.498 4.970 4.470 0.002 0.000 0.298 21 S C -1.263 173.452 174.600 0.192 0.000 1.083 21 S CA -0.509 57.800 58.200 0.182 0.000 0.995 21 S CB 1.967 65.248 63.200 0.135 0.000 1.058 21 S HN 0.686 nan 8.310 nan 0.000 0.488 22 c N 3.565 122.197 118.600 0.054 0.000 2.478 22 c HA 0.786 5.358 4.570 0.002 0.000 0.334 22 c C 0.042 174.043 174.090 -0.149 0.000 1.106 22 c CA -0.526 55.794 56.329 -0.015 0.000 1.363 22 c CB -1.008 41.452 42.510 -0.084 0.000 1.941 22 c HN 0.948 nan 8.230 nan 0.000 0.436 23 A N 4.838 127.581 122.820 -0.128 0.000 2.302 23 A HA 0.723 5.044 4.320 0.002 0.000 0.295 23 A C 0.430 177.901 177.584 -0.189 0.000 1.235 23 A CA 0.195 52.113 52.037 -0.199 0.000 0.876 23 A CB 0.356 19.279 19.000 -0.130 0.000 1.133 23 A HN 1.703 nan 8.150 nan 0.000 0.533 24 A N 2.905 125.519 122.820 -0.344 0.000 2.310 24 A HA 0.760 5.082 4.320 0.002 0.000 0.299 24 A C 0.489 177.905 177.584 -0.280 0.000 1.147 24 A CA 0.223 52.105 52.037 -0.258 0.000 0.818 24 A CB 0.380 19.123 19.000 -0.428 0.000 1.096 24 A HN 1.950 nan 8.150 nan 0.000 0.495 25 S N 0.225 115.847 115.700 -0.130 0.000 2.638 25 S HA 0.745 5.216 4.470 0.002 0.000 0.274 25 S C 0.427 175.021 174.600 -0.010 0.000 1.157 25 S CA 0.097 58.215 58.200 -0.138 0.000 0.826 25 S CB 1.170 64.318 63.200 -0.086 0.000 1.139 25 S HN 2.585 nan 8.310 nan 0.000 0.474 26 G N 0.105 108.889 108.800 -0.026 0.000 2.159 26 G HA2 -0.095 3.866 3.960 0.002 0.000 0.256 26 G HA3 -0.095 3.866 3.960 0.002 0.000 0.256 26 G C -0.202 174.796 174.900 0.162 0.000 0.977 26 G CA 0.604 45.734 45.100 0.051 0.000 0.652 26 G HN 1.957 nan 8.290 nan 0.000 0.531 27 F N -3.316 116.585 119.950 -0.083 0.000 2.741 27 F HA 0.785 5.313 4.527 0.002 0.000 0.313 27 F C -0.040 175.793 175.800 0.055 0.000 1.153 27 F CA -1.316 56.647 58.000 -0.062 0.000 0.931 27 F CB 0.856 39.716 39.000 -0.233 0.000 1.335 27 F HN 0.629 nan 8.300 nan 0.000 0.460 28 A N 1.891 124.854 122.820 0.240 0.000 2.990 28 A HA 0.253 4.574 4.320 0.002 0.000 0.282 28 A C 0.669 178.405 177.584 0.254 0.000 1.688 28 A CA -0.358 51.793 52.037 0.190 0.000 1.391 28 A CB -1.548 17.599 19.000 0.244 0.000 1.112 28 A HN 0.873 nan 8.150 nan 0.000 0.588 29 F N 2.633 122.401 119.950 -0.304 0.000 2.147 29 F HA -0.248 4.280 4.527 0.002 0.000 0.301 29 F C 2.368 178.240 175.800 0.120 0.000 1.084 29 F CA 2.399 60.240 58.000 -0.265 0.000 1.268 29 F CB -0.055 38.680 39.000 -0.442 0.000 1.009 29 F HN 0.463 nan 8.300 nan 0.000 0.486 30 S N -1.314 114.452 115.700 0.109 0.000 2.547 30 S HA -0.092 4.380 4.470 0.002 0.000 0.235 30 S C 1.858 176.536 174.600 0.131 0.000 0.980 30 S CA 1.202 59.445 58.200 0.072 0.000 0.941 30 S CB -0.478 62.797 63.200 0.125 0.000 0.763 30 S HN 0.415 nan 8.310 nan 0.000 0.532 31 S N -0.258 115.529 115.700 0.145 0.000 2.517 31 S HA 0.324 4.795 4.470 0.002 0.000 0.214 31 S C -0.530 173.934 174.600 -0.227 0.000 0.991 31 S CA -0.229 57.942 58.200 -0.049 0.000 0.906 31 S CB 0.095 63.215 63.200 -0.133 0.000 0.789 31 S HN 0.566 nan 8.310 nan 0.000 0.513 32 Y N 1.215 121.535 120.300 0.033 0.000 2.429 32 Y HA 0.670 5.221 4.550 0.002 0.000 0.342 32 Y C 0.382 176.277 175.900 -0.008 0.000 1.004 32 Y CA -1.393 56.724 58.100 0.028 0.000 1.075 32 Y CB 0.851 39.369 38.460 0.097 0.000 1.214 32 Y HN 0.039 nan 8.280 nan 0.000 0.455 33 A N 4.063 126.972 122.820 0.148 0.000 2.406 33 A HA 0.631 4.952 4.320 0.002 0.000 0.243 33 A C -0.392 177.182 177.584 -0.017 0.000 1.082 33 A CA -0.156 51.906 52.037 0.042 0.000 0.786 33 A CB 0.225 19.241 19.000 0.026 0.000 1.029 33 A HN 0.662 nan 8.150 nan 0.000 0.495 34 M N 0.696 120.204 119.600 -0.154 0.000 2.446 34 M HA 0.389 4.871 4.480 0.002 0.000 0.294 34 M C -1.337 174.784 176.300 -0.297 0.000 1.158 34 M CA -0.318 54.897 55.300 -0.142 0.000 0.899 34 M CB 1.839 34.379 32.600 -0.100 0.000 1.687 34 M HN 0.863 nan 8.290 nan 0.000 0.455 35 H N -0.410 118.528 119.070 -0.220 0.000 2.679 35 H HA 0.596 5.153 4.556 0.002 0.000 0.367 35 H C -1.544 173.566 175.328 -0.364 0.000 1.162 35 H CA -0.076 55.878 56.048 -0.157 0.000 1.181 35 H CB 1.602 31.331 29.762 -0.054 0.000 1.693 35 H HN 0.580 nan 8.280 nan 0.000 0.538 36 W N 1.535 122.841 121.300 0.010 0.000 2.587 36 W HA 0.612 5.273 4.660 0.002 0.000 0.324 36 W C -1.028 175.444 176.519 -0.078 0.000 1.040 36 W CA -0.512 56.835 57.345 0.003 0.000 1.222 36 W CB 1.517 31.009 29.460 0.055 0.000 1.381 36 W HN 0.224 nan 8.180 nan 0.000 0.483 37 V N 3.857 123.916 119.914 0.242 0.000 2.962 37 V HA 0.657 4.779 4.120 0.002 0.000 0.313 37 V C -0.277 175.920 176.094 0.172 0.000 1.099 37 V CA -1.371 61.019 62.300 0.149 0.000 0.971 37 V CB 2.070 33.959 31.823 0.111 0.000 1.028 37 V HN 0.597 nan 8.190 nan 0.000 0.430 38 R N 2.260 122.733 120.500 -0.045 0.000 2.867 38 R HA 0.812 5.153 4.340 0.002 0.000 0.268 38 R C -1.221 174.964 176.300 -0.192 0.000 1.014 38 R CA -0.945 54.992 56.100 -0.273 0.000 0.946 38 R CB 2.353 32.138 30.300 -0.859 0.000 1.208 38 R HN 0.638 nan 8.270 nan 0.000 0.477 39 Q N 1.545 121.239 119.800 -0.176 0.000 2.337 39 Q HA 0.436 4.778 4.340 0.002 0.000 0.260 39 Q C -1.294 174.652 176.000 -0.089 0.000 0.982 39 Q CA -0.561 55.177 55.803 -0.108 0.000 0.734 39 Q CB 2.153 30.880 28.738 -0.019 0.000 1.272 39 Q HN 0.846 nan 8.270 nan 0.000 0.461 40 A N 5.112 127.888 122.820 -0.074 0.000 2.483 40 A HA 0.394 4.715 4.320 0.002 0.000 0.238 40 A C -2.166 175.417 177.584 -0.003 0.000 1.070 40 A CA -0.877 51.140 52.037 -0.032 0.000 0.770 40 A CB -0.246 18.744 19.000 -0.017 0.000 1.008 40 A HN 0.577 nan 8.150 nan 0.000 0.497 41 P HA 0.094 nan 4.420 nan 0.000 0.262 41 P C 0.907 178.225 177.300 0.028 0.000 1.182 41 P CA 1.684 64.796 63.100 0.021 0.000 0.761 41 P CB 0.288 32.001 31.700 0.022 0.000 0.795 42 G N 1.836 110.659 108.800 0.038 0.000 2.187 42 G HA2 -0.287 3.674 3.960 0.002 0.000 0.261 42 G HA3 -0.287 3.674 3.960 0.002 0.000 0.261 42 G C 0.115 175.049 174.900 0.057 0.000 1.000 42 G CA 0.713 45.841 45.100 0.046 0.000 0.718 42 G HN 0.607 nan 8.290 nan 0.000 0.519 43 K N -1.336 119.100 120.400 0.061 0.000 2.283 43 K HA 0.652 4.974 4.320 0.002 0.000 0.257 43 K C 0.863 177.515 176.600 0.088 0.000 1.066 43 K CA -0.459 55.870 56.287 0.070 0.000 0.891 43 K CB 0.974 33.499 32.500 0.042 0.000 1.438 43 K HN 0.335 nan 8.250 nan 0.000 0.464 44 G N 0.534 109.389 108.800 0.092 0.000 2.606 44 G HA2 0.312 4.273 3.960 0.002 0.000 0.252 44 G HA3 0.312 4.273 3.960 0.002 0.000 0.252 44 G C -0.435 174.386 174.900 -0.131 0.000 1.206 44 G CA -0.538 44.617 45.100 0.091 0.000 0.861 44 G HN 0.331 nan 8.290 nan 0.000 0.561 45 L N 0.153 121.133 121.223 -0.406 0.000 2.397 45 L HA 0.335 4.677 4.340 0.002 0.000 0.271 45 L C 0.595 177.224 176.870 -0.402 0.000 1.148 45 L CA 0.130 54.569 54.840 -0.669 0.000 0.825 45 L CB 0.983 42.170 42.059 -1.453 0.000 1.117 45 L HN 0.533 nan 8.230 nan 0.000 0.456 46 E N 2.366 122.410 120.200 -0.259 0.000 2.260 46 E HA 0.117 4.469 4.350 0.002 0.000 0.266 46 E C -1.590 175.087 176.600 0.129 0.000 0.887 46 E CA -0.795 55.621 56.400 0.026 0.000 0.777 46 E CB 1.303 31.005 29.700 0.002 0.000 1.205 46 E HN 0.478 nan 8.360 nan 0.000 0.414 47 W N 5.436 126.837 121.300 0.168 0.000 2.216 47 W HA 0.178 4.839 4.660 0.002 0.000 0.326 47 W C -0.309 176.286 176.519 0.127 0.000 1.319 47 W CA 0.071 57.522 57.345 0.176 0.000 1.213 47 W CB 0.901 30.465 29.460 0.173 0.000 1.171 47 W HN 0.369 nan 8.180 nan 0.000 0.557 48 V N 4.256 123.751 119.914 -0.699 0.000 2.840 48 V HA 0.511 4.632 4.120 0.002 0.000 0.234 48 V C 0.595 176.108 176.094 -0.968 0.000 1.159 48 V CA 0.730 62.707 62.300 -0.539 0.000 1.194 48 V CB -0.507 31.299 31.823 -0.028 0.000 0.971 48 V HN 0.706 nan 8.190 nan 0.000 0.494 49 A N -0.627 121.585 122.820 -1.014 0.000 2.604 49 A HA 0.766 5.088 4.320 0.002 0.000 0.295 49 A C -1.843 175.623 177.584 -0.196 0.000 1.067 49 A CA -0.276 51.409 52.037 -0.586 0.000 0.683 49 A CB 2.158 21.071 19.000 -0.146 0.000 1.281 49 A HN 0.275 nan 8.150 nan 0.000 0.407 50 V N 2.118 122.054 119.914 0.037 0.000 2.841 50 V HA 0.815 4.936 4.120 0.002 0.000 0.310 50 V C -1.333 174.742 176.094 -0.032 0.000 1.090 50 V CA -0.615 61.685 62.300 0.000 0.000 0.930 50 V CB 1.716 33.610 31.823 0.120 0.000 1.014 50 V HN 1.016 nan 8.190 nan 0.000 0.425 51 I N 4.987 125.503 120.570 -0.089 0.000 2.545 51 I HA 0.596 4.767 4.170 0.002 0.000 0.292 51 I C 0.441 176.542 176.117 -0.027 0.000 1.040 51 I CA -0.249 61.027 61.300 -0.041 0.000 1.068 51 I CB 2.412 40.406 38.000 -0.010 0.000 1.251 51 I HN 0.886 nan 8.210 nan 0.000 0.424 52 S N 5.254 120.960 115.700 0.009 0.000 2.580 52 S HA 0.001 4.472 4.470 0.002 0.000 0.266 52 S C 1.143 175.721 174.600 -0.037 0.000 1.354 52 S CA 0.219 58.439 58.200 0.034 0.000 1.008 52 S CB 0.411 63.603 63.200 -0.012 0.000 0.898 52 S HN 0.746 nan 8.310 nan 0.000 0.555 53 Y N 0.598 120.871 120.300 -0.046 0.000 2.181 53 Y HA -0.172 4.380 4.550 0.002 0.000 0.284 53 Y C 1.626 177.480 175.900 -0.078 0.000 1.179 53 Y CA 1.600 59.648 58.100 -0.087 0.000 1.179 53 Y CB -0.845 37.570 38.460 -0.075 0.000 0.973 53 Y HN 0.701 nan 8.280 nan 0.000 0.519 54 D N -0.977 119.038 120.400 -0.641 0.000 2.349 54 D HA 0.157 4.798 4.640 0.002 0.000 0.214 54 D C 1.843 178.015 176.300 -0.214 0.000 1.063 54 D CA 0.536 54.289 54.000 -0.413 0.000 0.847 54 D CB 0.027 40.488 40.800 -0.565 0.000 0.933 54 D HN 0.604 nan 8.370 nan 0.000 0.513 55 G N 0.128 108.824 108.800 -0.175 0.000 2.179 55 G HA2 -0.393 3.568 3.960 0.002 0.000 0.260 55 G HA3 -0.393 3.568 3.960 0.002 0.000 0.260 55 G C 1.155 176.003 174.900 -0.087 0.000 0.977 55 G CA 0.793 45.844 45.100 -0.081 0.000 0.641 55 G HN 0.451 nan 8.290 nan 0.000 0.533 56 S N 0.802 116.420 115.700 -0.136 0.000 2.351 56 S HA -0.043 4.428 4.470 0.002 0.000 0.220 56 S C 1.217 175.766 174.600 -0.084 0.000 1.035 56 S CA 1.642 59.781 58.200 -0.103 0.000 1.031 56 S CB -0.311 62.815 63.200 -0.124 0.000 0.928 56 S HN 0.930 nan 8.310 nan 0.000 0.433 57 N N 1.053 119.700 118.700 -0.088 0.000 2.319 57 N HA 0.425 5.166 4.740 0.002 0.000 0.305 57 N C -1.609 173.773 175.510 -0.213 0.000 1.103 57 N CA -0.786 52.176 53.050 -0.146 0.000 0.815 57 N CB 1.708 40.153 38.487 -0.070 0.000 1.288 57 N HN 0.317 nan 8.380 nan 0.000 0.493 58 K N 0.703 120.821 120.400 -0.469 0.000 2.498 58 K HA 0.431 4.752 4.320 0.002 0.000 0.254 58 K C -1.815 174.337 176.600 -0.747 0.000 0.933 58 K CA -0.725 55.304 56.287 -0.430 0.000 0.806 58 K CB 1.694 34.047 32.500 -0.245 0.000 1.301 58 K HN 0.534 nan 8.250 nan 0.000 0.432 59 Y N 0.537 120.770 120.300 -0.110 0.000 2.512 59 Y HA 0.477 5.028 4.550 0.002 0.000 0.348 59 Y C -0.976 174.916 175.900 -0.014 0.000 0.990 59 Y CA -0.857 57.334 58.100 0.151 0.000 1.033 59 Y CB 2.041 40.771 38.460 0.451 0.000 1.259 59 Y HN 0.488 nan 8.280 nan 0.000 0.461 60 Y N 0.146 120.767 120.300 0.535 0.000 2.576 60 Y HA 0.740 5.291 4.550 0.002 0.000 0.346 60 Y C 0.072 176.157 175.900 0.310 0.000 1.018 60 Y CA -1.774 56.454 58.100 0.213 0.000 1.050 60 Y CB 1.378 39.906 38.460 0.113 0.000 1.280 60 Y HN 0.704 nan 8.280 nan 0.000 0.474 61 A N 0.695 123.624 122.820 0.180 0.000 2.445 61 A HA 0.139 4.460 4.320 0.002 0.000 0.242 61 A C 0.517 178.220 177.584 0.198 0.000 1.075 61 A CA -0.085 52.100 52.037 0.246 0.000 0.777 61 A CB -0.014 19.035 19.000 0.083 0.000 1.013 61 A HN 0.928 nan 8.150 nan 0.000 0.493 62 D N 0.673 121.190 120.400 0.195 0.000 2.182 62 D HA -0.154 4.487 4.640 0.002 0.000 0.201 62 D C 2.293 178.615 176.300 0.037 0.000 0.986 62 D CA 2.172 56.250 54.000 0.131 0.000 0.847 62 D CB -0.038 40.840 40.800 0.132 0.000 0.942 62 D HN 0.659 nan 8.370 nan 0.000 0.467 63 S N -0.355 115.347 115.700 0.004 0.000 2.419 63 S HA -0.144 4.327 4.470 0.002 0.000 0.233 63 S C 1.834 176.329 174.600 -0.174 0.000 1.016 63 S CA 1.188 59.350 58.200 -0.064 0.000 0.974 63 S CB -0.354 62.811 63.200 -0.059 0.000 0.786 63 S HN 0.270 nan 8.310 nan 0.000 0.492 64 V N -2.796 116.976 119.914 -0.237 0.000 3.380 64 V HA 0.432 4.554 4.120 0.002 0.000 0.307 64 V C 0.111 176.030 176.094 -0.292 0.000 1.434 64 V CA -0.830 61.178 62.300 -0.486 0.000 1.075 64 V CB -0.549 30.685 31.823 -0.981 0.000 0.954 64 V HN 0.146 nan 8.190 nan 0.000 0.444 65 K N 1.724 122.043 120.400 -0.136 0.000 2.484 65 K HA 0.380 4.702 4.320 0.002 0.000 0.280 65 K C 1.351 177.857 176.600 -0.155 0.000 1.013 65 K CA 1.075 57.285 56.287 -0.128 0.000 1.029 65 K CB 0.552 33.053 32.500 0.002 0.000 0.902 65 K HN 0.778 nan 8.250 nan 0.000 0.481 66 G N 3.045 111.708 108.800 -0.229 0.000 2.199 66 G HA2 -0.323 3.638 3.960 0.002 0.000 0.254 66 G HA3 -0.323 3.638 3.960 0.002 0.000 0.254 66 G C 0.799 175.641 174.900 -0.096 0.000 0.982 66 G CA 0.439 45.451 45.100 -0.147 0.000 0.632 66 G HN 0.704 nan 8.290 nan 0.000 0.529 67 R N -1.502 118.960 120.500 -0.064 0.000 2.342 67 R HA 0.386 4.728 4.340 0.002 0.000 0.204 67 R C 0.100 176.565 176.300 0.275 0.000 0.882 67 R CA 0.043 56.189 56.100 0.077 0.000 1.041 67 R CB 0.488 30.846 30.300 0.097 0.000 1.188 67 R HN 0.246 nan 8.270 nan 0.000 0.598 68 F N 1.047 120.884 119.950 -0.189 0.000 2.458 68 F HA 0.450 4.978 4.527 0.002 0.000 0.330 68 F C 0.214 175.891 175.800 -0.206 0.000 1.082 68 F CA -1.003 56.905 58.000 -0.153 0.000 0.995 68 F CB 2.059 41.020 39.000 -0.064 0.000 1.170 68 F HN -0.315 nan 8.300 nan 0.000 0.478 69 T N 4.344 118.957 114.554 0.098 0.000 2.937 69 T HA 0.455 4.806 4.350 0.002 0.000 0.297 69 T C -0.639 174.209 174.700 0.246 0.000 0.991 69 T CA -0.409 61.797 62.100 0.177 0.000 0.990 69 T CB 1.284 70.178 68.868 0.043 0.000 0.991 69 T HN 0.480 nan 8.240 nan 0.000 0.440 70 I N 2.493 123.306 120.570 0.406 0.000 2.428 70 I HA 0.702 4.873 4.170 0.002 0.000 0.296 70 I C -0.369 175.876 176.117 0.214 0.000 0.985 70 I CA 0.113 61.563 61.300 0.251 0.000 1.260 70 I CB 1.067 39.171 38.000 0.175 0.000 1.389 70 I HN 0.559 nan 8.210 nan 0.000 0.484 71 S N 5.698 121.558 115.700 0.267 0.000 2.596 71 S HA 0.644 5.115 4.470 0.002 0.000 0.270 71 S C -1.427 173.394 174.600 0.368 0.000 1.155 71 S CA -0.842 57.522 58.200 0.274 0.000 0.827 71 S CB 2.170 65.522 63.200 0.253 0.000 1.130 71 S HN 0.766 nan 8.310 nan 0.000 0.467 72 R N 0.441 121.137 120.500 0.326 0.000 2.740 72 R HA 0.670 5.011 4.340 0.002 0.000 0.273 72 R C -2.243 174.260 176.300 0.338 0.000 0.998 72 R CA -0.840 55.459 56.100 0.333 0.000 0.900 72 R CB 1.439 31.910 30.300 0.286 0.000 1.223 72 R HN 0.470 nan 8.270 nan 0.000 0.466 73 D N 1.136 121.730 120.400 0.323 0.000 2.464 73 D HA 0.217 4.859 4.640 0.002 0.000 0.243 73 D C -0.237 176.189 176.300 0.210 0.000 1.104 73 D CA -0.505 53.646 54.000 0.252 0.000 0.883 73 D CB 1.078 42.044 40.800 0.278 0.000 1.050 73 D HN 0.496 nan 8.370 nan 0.000 0.524 74 N N 0.746 119.587 118.700 0.235 0.000 2.289 74 N HA -0.156 4.585 4.740 0.002 0.000 0.184 74 N C 1.805 177.405 175.510 0.149 0.000 1.016 74 N CA 0.904 54.117 53.050 0.271 0.000 0.872 74 N CB 0.125 38.724 38.487 0.187 0.000 0.973 74 N HN 0.477 nan 8.380 nan 0.000 0.433 75 S N 0.238 115.992 115.700 0.090 0.000 2.383 75 S HA -0.008 4.463 4.470 0.002 0.000 0.227 75 S C 1.528 176.129 174.600 0.002 0.000 1.026 75 S CA 0.774 59.000 58.200 0.043 0.000 0.981 75 S CB -0.064 63.159 63.200 0.039 0.000 0.818 75 S HN 0.222 nan 8.310 nan 0.000 0.472 76 K N 0.672 121.065 120.400 -0.011 0.000 2.367 76 K HA 0.227 4.548 4.320 0.002 0.000 0.194 76 K C -0.307 176.163 176.600 -0.217 0.000 1.027 76 K CA 0.116 56.360 56.287 -0.071 0.000 1.075 76 K CB -0.018 32.472 32.500 -0.016 0.000 0.845 76 K HN 0.208 nan 8.250 nan 0.000 0.529 77 N N 1.551 120.063 118.700 -0.313 0.000 2.740 77 N HA -0.124 4.618 4.740 0.002 0.000 0.248 77 N C -1.301 173.503 175.510 -1.176 0.000 1.062 77 N CA 1.175 53.689 53.050 -0.893 0.000 0.704 77 N CB -1.514 36.580 38.487 -0.654 0.000 0.968 77 N HN 0.113 nan 8.380 nan 0.000 0.547 78 T N 0.311 114.414 114.554 -0.752 0.000 2.861 78 T HA 0.629 4.980 4.350 0.002 0.000 0.287 78 T C -0.074 174.340 174.700 -0.476 0.000 1.003 78 T CA -0.605 61.124 62.100 -0.620 0.000 0.977 78 T CB 2.393 70.954 68.868 -0.512 0.000 0.996 78 T HN 0.176 nan 8.240 nan 0.000 0.448 79 L N 3.257 124.266 121.223 -0.356 0.000 2.331 79 L HA 0.736 5.078 4.340 0.002 0.000 0.275 79 L C -1.746 175.020 176.870 -0.172 0.000 1.022 79 L CA -0.468 54.338 54.840 -0.057 0.000 0.812 79 L CB 0.893 43.041 42.059 0.149 0.000 1.257 79 L HN 0.619 nan 8.230 nan 0.000 0.435 80 Y N 4.140 124.671 120.300 0.385 0.000 2.536 80 Y HA 0.686 5.237 4.550 0.002 0.000 0.347 80 Y C -0.989 174.993 175.900 0.137 0.000 1.000 80 Y CA -0.913 57.338 58.100 0.252 0.000 1.051 80 Y CB 1.912 40.426 38.460 0.089 0.000 1.259 80 Y HN 0.439 nan 8.280 nan 0.000 0.468 81 L N 2.691 123.823 121.223 -0.152 0.000 2.372 81 L HA 0.494 4.835 4.340 0.002 0.000 0.273 81 L C -1.037 175.571 176.870 -0.437 0.000 0.989 81 L CA -0.754 53.767 54.840 -0.531 0.000 0.841 81 L CB 1.569 42.810 42.059 -1.362 0.000 1.225 81 L HN 0.672 nan 8.230 nan 0.000 0.414 82 Q N 5.271 124.895 119.800 -0.293 0.000 2.349 82 Q HA 0.518 4.859 4.340 0.002 0.000 0.254 82 Q C -1.345 174.385 176.000 -0.450 0.000 0.980 82 Q CA 0.220 55.841 55.803 -0.303 0.000 0.924 82 Q CB 0.797 29.431 28.738 -0.173 0.000 1.209 82 Q HN 0.632 nan 8.270 nan 0.000 0.445 83 M N 3.975 123.197 119.600 -0.630 0.000 2.088 83 M HA 0.457 4.939 4.480 0.002 0.000 0.346 83 M C -0.663 175.408 176.300 -0.383 0.000 1.111 83 M CA -0.684 54.086 55.300 -0.884 0.000 1.017 83 M CB 1.026 32.869 32.600 -1.263 0.000 1.568 83 M HN 0.436 nan 8.290 nan 0.000 0.445 84 N N 0.538 119.142 118.700 -0.159 0.000 2.471 84 N HA 0.413 5.154 4.740 0.002 0.000 0.288 84 N C -0.169 175.361 175.510 0.034 0.000 1.220 84 N CA -0.567 52.448 53.050 -0.059 0.000 0.893 84 N CB 1.619 40.079 38.487 -0.046 0.000 1.256 84 N HN 0.663 nan 8.380 nan 0.000 0.534 85 S N -0.321 115.386 115.700 0.011 0.000 3.559 85 S HA -0.178 4.293 4.470 0.002 0.000 0.369 85 S C 0.005 174.639 174.600 0.057 0.000 0.987 85 S CA 0.059 58.276 58.200 0.028 0.000 1.187 85 S CB -1.400 61.818 63.200 0.030 0.000 0.914 85 S HN 0.370 nan 8.310 nan 0.000 0.480 86 L N 1.008 122.256 121.223 0.042 0.000 2.514 86 L HA 0.342 4.684 4.340 0.002 0.000 0.280 86 L C 0.830 177.736 176.870 0.060 0.000 1.223 86 L CA 1.449 56.329 54.840 0.068 0.000 0.864 86 L CB 0.183 42.248 42.059 0.011 0.000 1.118 86 L HN 0.419 nan 8.230 nan 0.000 0.494 87 R N 1.125 121.676 120.500 0.085 0.000 2.854 87 R HA 0.629 4.970 4.340 0.002 0.000 0.271 87 R C 0.650 176.986 176.300 0.061 0.000 0.994 87 R CA -0.044 56.091 56.100 0.059 0.000 0.945 87 R CB 1.605 31.936 30.300 0.051 0.000 1.194 87 R HN 0.684 nan 8.270 nan 0.000 0.476 88 A N 1.745 124.590 122.820 0.042 0.000 1.933 88 A HA -0.200 4.122 4.320 0.002 0.000 0.218 88 A C 1.562 179.175 177.584 0.047 0.000 1.175 88 A CA 1.952 54.013 52.037 0.040 0.000 0.628 88 A CB -0.590 18.426 19.000 0.028 0.000 0.814 88 A HN 0.858 nan 8.150 nan 0.000 0.444 89 E N 0.331 120.556 120.200 0.042 0.000 2.338 89 E HA -0.159 4.192 4.350 0.002 0.000 0.197 89 E C 0.590 177.228 176.600 0.062 0.000 1.007 89 E CA 1.396 57.818 56.400 0.037 0.000 0.849 89 E CB -0.329 29.381 29.700 0.018 0.000 0.774 89 E HN 0.485 nan 8.360 nan 0.000 0.506 90 D N 0.536 121.004 120.400 0.112 0.000 2.363 90 D HA -0.022 4.619 4.640 0.002 0.000 0.220 90 D C -0.111 176.345 176.300 0.260 0.000 0.994 90 D CA 0.561 54.702 54.000 0.235 0.000 0.890 90 D CB -0.171 40.824 40.800 0.326 0.000 0.906 90 D HN 0.104 nan 8.370 nan 0.000 0.530 91 T N 1.448 116.090 114.554 0.146 0.000 2.793 91 T HA 0.425 4.776 4.350 0.002 0.000 0.289 91 T C 0.152 174.904 174.700 0.087 0.000 0.956 91 T CA 0.090 62.263 62.100 0.122 0.000 1.177 91 T CB 0.525 69.434 68.868 0.068 0.000 0.897 91 T HN 0.147 nan 8.240 nan 0.000 0.533 92 A N 3.256 126.140 122.820 0.108 0.000 2.569 92 A HA 0.548 4.869 4.320 0.002 0.000 0.292 92 A C -0.927 176.656 177.584 -0.002 0.000 1.032 92 A CA -0.820 51.189 52.037 -0.045 0.000 0.669 92 A CB 0.863 19.675 19.000 -0.313 0.000 1.290 92 A HN 0.543 nan 8.150 nan 0.000 0.422 93 V N 2.055 121.915 119.914 -0.089 0.000 2.455 93 V HA 0.311 4.432 4.120 0.002 0.000 0.273 93 V C -0.779 175.149 176.094 -0.278 0.000 1.045 93 V CA 0.272 62.489 62.300 -0.139 0.000 0.976 93 V CB -0.087 31.614 31.823 -0.204 0.000 0.993 93 V HN 0.645 nan 8.190 nan 0.000 0.475 94 Y N 4.552 124.729 120.300 -0.206 0.000 2.323 94 Y HA 0.568 5.120 4.550 0.002 0.000 0.331 94 Y C -0.292 175.575 175.900 -0.055 0.000 1.092 94 Y CA -0.548 57.536 58.100 -0.026 0.000 1.150 94 Y CB 1.195 39.686 38.460 0.052 0.000 1.200 94 Y HN 0.519 nan 8.280 nan 0.000 0.472 95 Y N 1.739 122.320 120.300 0.469 0.000 2.350 95 Y HA 0.440 4.991 4.550 0.002 0.000 0.338 95 Y C 0.085 175.999 175.900 0.023 0.000 0.961 95 Y CA -1.562 56.719 58.100 0.302 0.000 1.100 95 Y CB 1.158 39.836 38.460 0.363 0.000 1.179 95 Y HN 0.756 nan 8.280 nan 0.000 0.454 96 c N 1.187 119.635 118.600 -0.254 0.000 2.459 96 c HA 0.975 5.546 4.570 0.002 0.000 0.374 96 c C 0.186 174.013 174.090 -0.438 0.000 1.241 96 c CA -0.590 55.237 56.329 -0.837 0.000 2.352 96 c CB -0.083 41.802 42.510 -1.041 0.000 2.490 96 c HN 1.017 nan 8.230 nan 0.000 0.583 97 A N 2.890 125.404 122.820 -0.510 0.000 2.488 97 A HA 0.695 5.016 4.320 0.002 0.000 0.295 97 A C -0.451 176.962 177.584 -0.285 0.000 1.045 97 A CA -0.581 51.120 52.037 -0.560 0.000 0.703 97 A CB 0.829 19.163 19.000 -1.110 0.000 1.271 97 A HN 1.042 nan 8.150 nan 0.000 0.400 98 R N 1.427 121.805 120.500 -0.203 0.000 2.442 98 R HA 0.212 4.553 4.340 0.002 0.000 0.291 98 R C -0.505 175.776 176.300 -0.031 0.000 1.069 98 R CA -0.097 55.929 56.100 -0.122 0.000 1.022 98 R CB 0.404 30.505 30.300 -0.332 0.000 0.976 98 R HN 0.826 nan 8.270 nan 0.000 0.443 99 D N 1.825 122.295 120.400 0.115 0.000 2.389 99 D HA -0.001 4.640 4.640 0.002 0.000 0.247 99 D C -0.457 175.942 176.300 0.164 0.000 1.128 99 D CA 0.133 54.245 54.000 0.186 0.000 0.884 99 D CB 0.685 41.644 40.800 0.265 0.000 1.194 99 D HN 0.411 nan 8.370 nan 0.000 0.441 100 R N 2.618 123.181 120.500 0.105 0.000 2.629 100 R HA 0.178 4.520 4.340 0.002 0.000 0.277 100 R C -0.731 175.610 176.300 0.067 0.000 1.637 100 R CA -0.407 55.740 56.100 0.078 0.000 1.663 100 R CB -0.242 30.048 30.300 -0.016 0.000 1.228 100 R HN 0.561 nan 8.270 nan 0.000 0.632 101 S N 2.516 118.283 115.700 0.111 0.000 3.477 101 S HA -0.215 4.256 4.470 0.002 0.000 0.371 101 S C -0.372 174.309 174.600 0.136 0.000 0.965 101 S CA 1.329 59.614 58.200 0.143 0.000 1.239 101 S CB -1.102 62.102 63.200 0.007 0.000 0.918 101 S HN 0.790 nan 8.310 nan 0.000 0.498 102 Y N -4.776 115.453 120.300 -0.118 0.000 4.668 102 Y HA -0.315 4.236 4.550 0.002 0.000 0.234 102 Y C 0.379 176.053 175.900 -0.376 0.000 1.056 102 Y CA 0.999 58.940 58.100 -0.265 0.000 2.025 102 Y CB -2.768 35.551 38.460 -0.236 0.000 1.613 102 Y HN 0.713 nan 8.280 nan 0.000 0.653 103 Y N -0.328 119.987 120.300 0.026 0.000 2.458 103 Y HA 0.669 5.220 4.550 0.002 0.000 0.322 103 Y C 0.592 176.522 175.900 0.051 0.000 1.259 103 Y CA -1.446 56.719 58.100 0.108 0.000 1.302 103 Y CB 0.975 39.560 38.460 0.209 0.000 1.314 103 Y HN -0.196 nan 8.280 nan 0.000 0.509 104 L N 1.811 123.305 121.223 0.451 0.000 2.345 104 L HA 0.282 4.623 4.340 0.002 0.000 0.274 104 L C -0.443 176.672 176.870 0.409 0.000 0.999 104 L CA -0.592 54.347 54.840 0.165 0.000 0.849 104 L CB 1.190 43.110 42.059 -0.232 0.000 1.220 104 L HN 0.729 nan 8.230 nan 0.000 0.422 105 D N 0.676 121.188 120.400 0.187 0.000 2.305 105 D HA -0.027 4.614 4.640 0.002 0.000 0.206 105 D C -0.236 175.910 176.300 -0.257 0.000 0.974 105 D CA 0.832 54.886 54.000 0.090 0.000 0.871 105 D CB 0.123 40.929 40.800 0.010 0.000 0.947 105 D HN 0.251 nan 8.370 nan 0.000 0.516 106 Y N -1.515 118.840 120.300 0.091 0.000 2.470 106 Y HA 0.460 5.011 4.550 0.002 0.000 0.341 106 Y C -1.201 174.731 175.900 0.052 0.000 1.021 106 Y CA -1.283 56.881 58.100 0.106 0.000 1.025 106 Y CB 1.549 39.956 38.460 -0.088 0.000 1.266 106 Y HN -0.233 nan 8.280 nan 0.000 0.448 107 W N 0.981 122.339 121.300 0.097 0.000 2.844 107 W HA 0.709 5.370 4.660 0.002 0.000 0.340 107 W C 0.330 176.903 176.519 0.091 0.000 1.093 107 W CA -1.237 56.133 57.345 0.041 0.000 1.212 107 W CB 1.577 30.996 29.460 -0.070 0.000 1.422 107 W HN 0.700 nan 8.180 nan 0.000 0.515 108 G N 1.268 110.258 108.800 0.316 0.000 2.616 108 G HA2 0.205 4.166 3.960 0.002 0.000 0.268 108 G HA3 0.205 4.166 3.960 0.002 0.000 0.268 108 G C 0.738 175.855 174.900 0.362 0.000 1.213 108 G CA -0.342 44.913 45.100 0.258 0.000 0.926 108 G HN 0.541 nan 8.290 nan 0.000 0.523 109 Q N -0.183 119.768 119.800 0.252 0.000 2.369 109 Q HA 0.195 4.536 4.340 0.002 0.000 0.206 109 Q C 0.880 177.036 176.000 0.260 0.000 0.963 109 Q CA 1.135 57.081 55.803 0.239 0.000 0.894 109 Q CB -0.389 28.434 28.738 0.141 0.000 0.965 109 Q HN 1.849 nan 8.270 nan 0.000 0.475 110 G N 0.949 109.841 108.800 0.153 0.000 2.719 110 G HA2 -0.110 3.851 3.960 0.002 0.000 0.686 110 G HA3 -0.110 3.851 3.960 0.002 0.000 0.686 110 G C -0.497 174.353 174.900 -0.084 0.000 1.201 110 G CA -0.258 44.704 45.100 -0.231 0.000 0.768 110 G HN 0.660 nan 8.290 nan 0.000 0.629 111 T N -0.955 113.555 114.554 -0.073 0.000 2.881 111 T HA 0.632 4.984 4.350 0.002 0.000 0.290 111 T C -0.270 174.434 174.700 0.006 0.000 1.000 111 T CA -0.765 61.332 62.100 -0.005 0.000 0.978 111 T CB 1.979 70.867 68.868 0.032 0.000 0.997 111 T HN 1.730 nan 8.240 nan 0.000 0.443 112 L N 3.941 125.166 121.223 0.004 0.000 2.319 112 L HA 0.597 4.939 4.340 0.002 0.000 0.280 112 L C -0.715 176.177 176.870 0.037 0.000 1.099 112 L CA -0.186 54.671 54.840 0.029 0.000 0.828 112 L CB 0.669 42.736 42.059 0.014 0.000 1.150 112 L HN 0.666 nan 8.230 nan 0.000 0.442 113 V N 4.737 124.706 119.914 0.091 0.000 2.334 113 V HA 0.381 4.502 4.120 0.002 0.000 0.281 113 V C 0.068 176.202 176.094 0.068 0.000 1.016 113 V CA -0.462 61.862 62.300 0.041 0.000 0.832 113 V CB 1.314 33.124 31.823 -0.021 0.000 0.999 113 V HN 0.843 nan 8.190 nan 0.000 0.439 114 T N 4.788 119.358 114.554 0.027 0.000 2.801 114 T HA 0.343 4.695 4.350 0.002 0.000 0.306 114 T C -0.037 174.674 174.700 0.018 0.000 1.020 114 T CA -0.283 61.834 62.100 0.029 0.000 0.948 114 T CB 1.050 69.928 68.868 0.017 0.000 0.962 114 T HN 0.323 nan 8.240 nan 0.000 0.465 115 V N 4.824 124.757 119.914 0.032 0.000 2.387 115 V HA 0.273 4.394 4.120 0.002 0.000 0.260 115 V C 1.021 177.127 176.094 0.019 0.000 1.054 115 V CA -0.378 61.936 62.300 0.023 0.000 0.967 115 V CB -0.056 31.791 31.823 0.040 0.000 1.036 115 V HN 1.027 nan 8.190 nan 0.000 0.481 116 S N 3.725 119.430 115.700 0.010 0.000 2.448 116 S HA 0.457 4.928 4.470 0.002 0.000 0.271 116 S C 0.780 175.384 174.600 0.007 0.000 1.145 116 S CA 0.022 58.227 58.200 0.008 0.000 1.022 116 S CB 0.883 64.085 63.200 0.004 0.000 1.202 116 S HN 0.643 nan 8.310 nan 0.000 0.479 133 E N 1.823 122.047 120.200 0.040 0.000 2.374 133 E HA 0.521 4.873 4.350 0.002 0.000 0.260 133 E C -0.993 175.615 176.600 0.015 0.000 1.101 133 E CA 0.015 56.428 56.400 0.022 0.000 0.907 133 E CB 0.942 30.654 29.700 0.021 0.000 1.014 133 E HN 0.412 nan 8.360 nan 0.000 0.427 134 T N 2.043 116.594 114.554 -0.004 0.000 2.756 134 T HA 0.226 4.577 4.350 0.002 0.000 0.290 134 T C -0.372 174.327 174.700 -0.003 0.000 0.985 134 T CA -0.526 61.572 62.100 -0.003 0.000 0.955 134 T CB 1.043 69.900 68.868 -0.018 0.000 0.930 134 T HN 0.269 nan 8.240 nan 0.000 0.451 135 T N 4.827 119.390 114.554 0.015 0.000 2.806 135 T HA 0.486 4.838 4.350 0.002 0.000 0.290 135 T C 0.049 174.763 174.700 0.022 0.000 0.966 135 T CA -0.592 61.523 62.100 0.024 0.000 1.060 135 T CB 0.373 69.262 68.868 0.035 0.000 0.927 135 T HN 0.339 nan 8.240 nan 0.000 0.485 136 L N 3.372 124.606 121.223 0.018 0.000 2.296 136 L HA 0.475 4.816 4.340 0.002 0.000 0.286 136 L C 0.128 177.022 176.870 0.040 0.000 1.023 136 L CA -0.753 54.093 54.840 0.010 0.000 0.812 136 L CB 1.317 43.347 42.059 -0.047 0.000 1.223 136 L HN 0.605 nan 8.230 nan 0.000 0.421 137 T N 2.408 116.993 114.554 0.052 0.000 2.842 137 T HA 0.331 4.683 4.350 0.002 0.000 0.308 137 T C -0.216 174.530 174.700 0.077 0.000 1.041 137 T CA -0.626 61.512 62.100 0.063 0.000 0.964 137 T CB 1.124 70.028 68.868 0.062 0.000 0.972 137 T HN 0.480 nan 8.240 nan 0.000 0.460 138 Q N 1.915 121.762 119.800 0.079 0.000 2.260 138 Q HA 0.655 4.997 4.340 0.002 0.000 0.242 138 Q C -0.103 175.955 176.000 0.096 0.000 0.932 138 Q CA -0.685 55.182 55.803 0.106 0.000 0.891 138 Q CB 1.233 30.034 28.738 0.106 0.000 1.222 138 Q HN 0.796 nan 8.270 nan 0.000 0.453 139 S N 0.493 116.259 115.700 0.110 0.000 2.533 139 S HA 0.624 5.095 4.470 0.002 0.000 0.271 139 S C -2.854 171.792 174.600 0.077 0.000 1.143 139 S CA -1.384 56.865 58.200 0.080 0.000 0.891 139 S CB 1.920 65.161 63.200 0.068 0.000 1.105 139 S HN 0.332 nan 8.310 nan 0.000 0.468 140 P HA 0.436 nan 4.420 nan 0.000 0.279 140 P C 0.872 178.201 177.300 0.049 0.000 1.276 140 P CA -0.499 62.628 63.100 0.046 0.000 0.801 140 P CB 0.611 32.331 31.700 0.033 0.000 1.127 141 A N 0.421 123.265 122.820 0.040 0.000 1.972 141 A HA 0.020 4.341 4.320 0.002 0.000 0.219 141 A C 1.058 178.662 177.584 0.034 0.000 1.169 141 A CA 2.030 54.088 52.037 0.035 0.000 0.635 141 A CB -1.273 17.745 19.000 0.030 0.000 0.810 141 A HN 0.751 nan 8.150 nan 0.000 0.446 142 T N -3.301 111.275 114.554 0.037 0.000 2.956 142 T HA 0.638 4.990 4.350 0.002 0.000 0.312 142 T C -1.061 173.664 174.700 0.042 0.000 1.151 142 T CA -0.650 61.475 62.100 0.042 0.000 1.024 142 T CB 1.243 70.131 68.868 0.033 0.000 1.140 142 T HN 0.115 nan 8.240 nan 0.000 0.473 143 L N 2.229 123.485 121.223 0.055 0.000 2.356 143 L HA 0.606 4.947 4.340 0.002 0.000 0.277 143 L C -0.178 176.730 176.870 0.063 0.000 0.996 143 L CA -0.843 54.026 54.840 0.048 0.000 0.822 143 L CB 2.352 44.434 42.059 0.038 0.000 1.256 143 L HN 0.759 nan 8.230 nan 0.000 0.413 144 S N 4.948 120.672 115.700 0.040 0.000 2.461 144 S HA 0.727 5.198 4.470 0.002 0.000 0.322 144 S C -0.354 174.266 174.600 0.033 0.000 1.063 144 S CA -0.443 57.772 58.200 0.025 0.000 1.120 144 S CB 0.531 63.730 63.200 -0.002 0.000 0.968 144 S HN 0.341 nan 8.310 nan 0.000 0.467 145 L N 1.400 122.667 121.223 0.073 0.000 2.341 145 L HA 0.635 4.976 4.340 0.002 0.000 0.254 145 L C -0.142 176.794 176.870 0.109 0.000 1.040 145 L CA -0.824 54.078 54.840 0.104 0.000 0.837 145 L CB 2.168 44.316 42.059 0.149 0.000 1.425 145 L HN 0.407 nan 8.230 nan 0.000 0.414 146 S N -0.177 115.591 115.700 0.114 0.000 2.638 146 S HA 0.521 4.992 4.470 0.002 0.000 0.298 146 S C -2.606 172.140 174.600 0.244 0.000 1.111 146 S CA -1.252 57.018 58.200 0.116 0.000 1.027 146 S CB 1.562 64.788 63.200 0.043 0.000 1.064 146 S HN 0.295 nan 8.310 nan 0.000 0.525 147 P HA 0.147 nan 4.420 nan 0.000 0.261 147 P C 0.872 178.214 177.300 0.071 0.000 1.173 147 P CA 1.317 64.537 63.100 0.201 0.000 0.760 147 P CB 0.067 31.871 31.700 0.173 0.000 0.783 148 G N 1.531 110.337 108.800 0.009 0.000 2.176 148 G HA2 -0.197 3.764 3.960 0.002 0.000 0.232 148 G HA3 -0.197 3.764 3.960 0.002 0.000 0.232 148 G C 0.055 174.933 174.900 -0.037 0.000 0.986 148 G CA -0.314 44.773 45.100 -0.022 0.000 0.643 148 G HN 0.538 nan 8.290 nan 0.000 0.522 149 E N -0.377 119.805 120.200 -0.029 0.000 2.239 149 E HA 0.594 4.945 4.350 0.002 0.000 0.261 149 E C 0.200 176.746 176.600 -0.091 0.000 1.016 149 E CA -0.971 55.404 56.400 -0.041 0.000 0.882 149 E CB 1.359 31.055 29.700 -0.005 0.000 1.190 149 E HN 0.238 nan 8.360 nan 0.000 0.415 150 R N 0.415 120.858 120.500 -0.095 0.000 2.312 150 R HA 0.515 4.857 4.340 0.002 0.000 0.311 150 R C -1.352 174.866 176.300 -0.137 0.000 1.004 150 R CA -0.269 55.747 56.100 -0.140 0.000 0.902 150 R CB 1.092 31.318 30.300 -0.124 0.000 1.073 150 R HN 0.505 nan 8.270 nan 0.000 0.457 151 A N 2.991 125.692 122.820 -0.198 0.000 2.288 151 A HA 0.451 4.772 4.320 0.002 0.000 0.320 151 A C -0.861 176.591 177.584 -0.221 0.000 1.217 151 A CA -0.497 51.426 52.037 -0.191 0.000 0.840 151 A CB 1.592 20.450 19.000 -0.236 0.000 1.179 151 A HN 0.689 nan 8.150 nan 0.000 0.504 152 T N 3.575 118.032 114.554 -0.161 0.000 2.833 152 T HA 0.504 4.856 4.350 0.002 0.000 0.297 152 T C -0.765 173.864 174.700 -0.120 0.000 1.015 152 T CA -0.075 61.931 62.100 -0.156 0.000 0.963 152 T CB 0.149 68.953 68.868 -0.105 0.000 0.955 152 T HN 0.379 nan 8.240 nan 0.000 0.449 153 L N 2.678 123.801 121.223 -0.167 0.000 2.307 153 L HA 0.571 4.913 4.340 0.002 0.000 0.284 153 L C 0.538 177.444 176.870 0.059 0.000 1.023 153 L CA -0.185 54.617 54.840 -0.064 0.000 0.810 153 L CB 1.777 43.758 42.059 -0.130 0.000 1.231 153 L HN 0.495 nan 8.230 nan 0.000 0.423 154 S N 0.999 116.798 115.700 0.165 0.000 2.565 154 S HA 0.608 5.080 4.470 0.002 0.000 0.290 154 S C -0.900 173.910 174.600 0.350 0.000 1.150 154 S CA -0.531 57.810 58.200 0.236 0.000 1.058 154 S CB 1.417 64.700 63.200 0.138 0.000 1.032 154 S HN 0.724 nan 8.310 nan 0.000 0.510 155 c N 3.648 122.480 118.600 0.386 0.000 2.446 155 c HA 0.775 5.346 4.570 0.002 0.000 0.329 155 c C -0.784 173.471 174.090 0.274 0.000 1.166 155 c CA -0.651 55.834 56.329 0.259 0.000 1.341 155 c CB 0.641 43.195 42.510 0.074 0.000 1.970 155 c HN 0.972 nan 8.230 nan 0.000 0.452 156 R N 4.157 124.764 120.500 0.177 0.000 2.439 156 R HA 0.763 5.105 4.340 0.002 0.000 0.310 156 R C -0.456 175.926 176.300 0.137 0.000 0.955 156 R CA 0.053 56.254 56.100 0.167 0.000 0.853 156 R CB 1.396 31.762 30.300 0.110 0.000 1.171 156 R HN 0.958 nan 8.270 nan 0.000 0.449 157 A N 2.514 125.437 122.820 0.172 0.000 2.310 157 A HA 0.368 4.689 4.320 0.002 0.000 0.299 157 A C 0.810 178.445 177.584 0.085 0.000 1.147 157 A CA -0.081 52.030 52.037 0.124 0.000 0.818 157 A CB 0.893 20.003 19.000 0.184 0.000 1.096 157 A HN 1.000 nan 8.150 nan 0.000 0.495 158 S N 1.186 116.921 115.700 0.058 0.000 2.387 158 S HA -0.043 4.428 4.470 0.002 0.000 0.226 158 S C 0.738 175.364 174.600 0.043 0.000 1.026 158 S CA 1.076 59.304 58.200 0.046 0.000 0.972 158 S CB -0.408 62.813 63.200 0.036 0.000 0.814 158 S HN 0.912 nan 8.310 nan 0.000 0.477 159 Q N 0.312 120.139 119.800 0.046 0.000 2.484 159 Q HA 0.634 4.975 4.340 0.002 0.000 0.285 159 Q C -0.893 175.144 176.000 0.062 0.000 1.097 159 Q CA -0.914 54.916 55.803 0.044 0.000 0.802 159 Q CB 1.421 30.178 28.738 0.033 0.000 1.444 159 Q HN 0.026 nan 8.270 nan 0.000 0.429 160 S N 0.116 115.851 115.700 0.058 0.000 2.544 160 S HA 0.063 4.534 4.470 0.002 0.000 0.290 160 S C 0.620 175.272 174.600 0.086 0.000 1.276 160 S CA -0.013 58.234 58.200 0.079 0.000 1.075 160 S CB 0.083 63.313 63.200 0.051 0.000 0.849 160 S HN 0.651 nan 8.310 nan 0.000 0.494 161 V N 3.785 123.784 119.914 0.142 0.000 3.271 161 V HA 0.426 4.547 4.120 0.002 0.000 0.327 161 V C 0.918 177.101 176.094 0.148 0.000 1.389 161 V CA -0.197 62.167 62.300 0.107 0.000 1.156 161 V CB -1.408 30.448 31.823 0.056 0.000 1.103 161 V HN 1.041 nan 8.190 nan 0.000 0.453 162 R N 1.716 122.313 120.500 0.162 0.000 3.707 162 R HA -0.292 4.049 4.340 0.002 0.000 0.504 162 R C 1.643 178.106 176.300 0.272 0.000 0.241 162 R CA 2.621 58.815 56.100 0.158 0.000 1.576 162 R CB -1.992 28.362 30.300 0.090 0.000 0.924 162 R HN 0.777 nan 8.270 nan 0.000 0.597 163 S N 0.903 116.728 115.700 0.209 0.000 2.556 163 S HA 0.135 4.606 4.470 0.002 0.000 0.216 163 S C 0.495 175.220 174.600 0.209 0.000 0.970 163 S CA -0.191 58.161 58.200 0.253 0.000 0.912 163 S CB 0.094 63.397 63.200 0.173 0.000 0.790 163 S HN 0.339 nan 8.310 nan 0.000 0.504 164 N N 2.005 120.794 118.700 0.149 0.000 2.843 164 N HA 0.261 5.002 4.740 0.002 0.000 0.284 164 N C -0.926 174.633 175.510 0.081 0.000 1.274 164 N CA 0.041 53.176 53.050 0.141 0.000 1.045 164 N CB 0.274 38.782 38.487 0.034 0.000 1.370 164 N HN 0.381 nan 8.380 nan 0.000 0.525 165 L N 0.576 121.770 121.223 -0.049 0.000 2.329 165 L HA 0.641 4.982 4.340 0.002 0.000 0.279 165 L C -0.386 176.357 176.870 -0.212 0.000 1.014 165 L CA -0.538 54.122 54.840 -0.300 0.000 0.814 165 L CB 1.534 43.067 42.059 -0.876 0.000 1.257 165 L HN 0.075 nan 8.230 nan 0.000 0.424 166 A N 3.333 125.991 122.820 -0.270 0.000 2.350 166 A HA 0.804 5.125 4.320 0.002 0.000 0.318 166 A C -1.935 175.338 177.584 -0.518 0.000 1.132 166 A CA -0.483 51.290 52.037 -0.440 0.000 0.811 166 A CB 0.771 19.486 19.000 -0.476 0.000 1.313 166 A HN 0.712 nan 8.150 nan 0.000 0.454 167 W N -0.599 120.370 121.300 -0.551 0.000 2.736 167 W HA 0.674 5.335 4.660 0.002 0.000 0.335 167 W C -1.302 174.845 176.519 -0.620 0.000 1.059 167 W CA 0.099 57.232 57.345 -0.353 0.000 1.226 167 W CB 1.590 30.942 29.460 -0.181 0.000 1.416 167 W HN 0.596 nan 8.180 nan 0.000 0.505 168 Y N 0.951 121.396 120.300 0.241 0.000 2.512 168 Y HA 0.355 4.906 4.550 0.002 0.000 0.348 168 Y C -0.095 175.836 175.900 0.052 0.000 0.990 168 Y CA -1.336 56.797 58.100 0.055 0.000 1.033 168 Y CB 2.197 40.640 38.460 -0.029 0.000 1.259 168 Y HN 0.272 nan 8.280 nan 0.000 0.461 169 Q N 2.784 122.579 119.800 -0.008 0.000 2.293 169 Q HA 0.355 4.696 4.340 0.002 0.000 0.261 169 Q C -1.385 174.463 176.000 -0.253 0.000 0.960 169 Q CA -0.816 54.813 55.803 -0.290 0.000 0.882 169 Q CB 1.641 30.217 28.738 -0.270 0.000 1.275 169 Q HN 0.792 nan 8.270 nan 0.000 0.445 170 Q N 3.776 123.416 119.800 -0.266 0.000 2.309 170 Q HA 0.297 4.639 4.340 0.002 0.000 0.270 170 Q C -1.194 174.721 176.000 -0.142 0.000 1.023 170 Q CA -0.821 54.877 55.803 -0.175 0.000 0.758 170 Q CB 1.126 29.836 28.738 -0.047 0.000 1.247 170 Q HN 0.400 nan 8.270 nan 0.000 0.455 171 K N 3.650 123.985 120.400 -0.108 0.000 2.202 171 K HA 0.342 4.664 4.320 0.002 0.000 0.264 171 K C -2.477 174.113 176.600 -0.017 0.000 1.010 171 K CA -2.013 54.244 56.287 -0.050 0.000 0.940 171 K CB 0.393 32.876 32.500 -0.028 0.000 0.983 171 K HN 0.506 nan 8.250 nan 0.000 0.475 172 P HA -0.044 nan 4.420 nan 0.000 0.258 172 P C 0.608 177.926 177.300 0.030 0.000 1.187 172 P CA 0.914 64.027 63.100 0.021 0.000 0.767 172 P CB 0.072 31.786 31.700 0.024 0.000 0.770 173 G N 2.198 111.024 108.800 0.044 0.000 2.189 173 G HA2 -0.279 3.683 3.960 0.002 0.000 0.267 173 G HA3 -0.279 3.683 3.960 0.002 0.000 0.267 173 G C 0.130 175.078 174.900 0.081 0.000 0.975 173 G CA -0.048 45.089 45.100 0.061 0.000 0.644 173 G HN 0.562 nan 8.290 nan 0.000 0.537 174 Q N -0.273 119.561 119.800 0.056 0.000 2.195 174 Q HA 0.729 5.070 4.340 0.002 0.000 0.250 174 Q C 0.455 176.470 176.000 0.024 0.000 0.988 174 Q CA -0.343 55.494 55.803 0.057 0.000 0.911 174 Q CB 1.533 30.279 28.738 0.014 0.000 1.258 174 Q HN 0.649 nan 8.270 nan 0.000 0.475 175 A N 1.657 124.488 122.820 0.019 0.000 2.371 175 A HA 0.426 4.747 4.320 0.002 0.000 0.257 175 A C -2.239 175.055 177.584 -0.483 0.000 1.089 175 A CA -1.144 50.767 52.037 -0.211 0.000 0.794 175 A CB -0.378 18.646 19.000 0.040 0.000 1.029 175 A HN 0.362 nan 8.150 nan 0.000 0.488 176 P HA 0.208 nan 4.420 nan 0.000 0.269 176 P C -0.421 176.380 177.300 -0.832 0.000 1.209 176 P CA -0.043 62.464 63.100 -0.988 0.000 0.776 176 P CB 0.446 31.168 31.700 -1.629 0.000 0.876 177 R N 3.667 123.929 120.500 -0.396 0.000 2.562 177 R HA 0.437 4.778 4.340 0.002 0.000 0.298 177 R C -2.656 173.604 176.300 -0.068 0.000 0.961 177 R CA -2.454 53.525 56.100 -0.202 0.000 0.881 177 R CB 1.531 31.730 30.300 -0.169 0.000 1.159 177 R HN 0.294 nan 8.270 nan 0.000 0.450 178 P HA 0.069 nan 4.420 nan 0.000 0.271 178 P C -0.013 177.028 177.300 -0.432 0.000 1.220 178 P CA 0.014 62.959 63.100 -0.260 0.000 0.768 178 P CB 1.035 32.645 31.700 -0.150 0.000 0.848 179 L N 2.958 123.873 121.223 -0.514 0.000 2.349 179 L HA 0.320 4.661 4.340 0.002 0.000 0.200 179 L C 1.102 177.653 176.870 -0.532 0.000 1.064 179 L CA 0.691 55.244 54.840 -0.479 0.000 0.821 179 L CB 0.074 41.929 42.059 -0.340 0.000 1.027 179 L HN 0.286 nan 8.230 nan 0.000 0.476 180 I N -1.475 118.733 120.570 -0.603 0.000 2.656 180 I HA 0.300 4.471 4.170 0.002 0.000 0.292 180 I C -1.481 174.196 176.117 -0.734 0.000 1.144 180 I CA -0.578 60.419 61.300 -0.506 0.000 1.038 180 I CB 2.694 40.590 38.000 -0.173 0.000 1.244 180 I HN -0.187 nan 8.210 nan 0.000 0.420 181 Y N 2.943 123.050 120.300 -0.323 0.000 2.509 181 Y HA 0.365 4.916 4.550 0.002 0.000 0.341 181 Y C 0.292 175.999 175.900 -0.321 0.000 1.038 181 Y CA -1.233 56.512 58.100 -0.592 0.000 1.089 181 Y CB 0.913 39.056 38.460 -0.527 0.000 1.241 181 Y HN 0.518 nan 8.280 nan 0.000 0.468 182 D N 1.459 121.778 120.400 -0.136 0.000 2.689 182 D HA -0.256 4.386 4.640 0.002 0.000 0.237 182 D C 1.072 177.436 176.300 0.108 0.000 1.148 182 D CA 1.334 55.401 54.000 0.112 0.000 0.656 182 D CB -0.864 40.032 40.800 0.160 0.000 1.050 182 D HN 0.958 nan 8.370 nan 0.000 0.426 183 A N -1.626 121.250 122.820 0.093 0.000 2.079 183 A HA -0.376 3.946 4.320 0.002 0.000 0.230 183 A C 1.825 179.512 177.584 0.172 0.000 0.537 183 A CA 2.185 54.352 52.037 0.216 0.000 1.134 183 A CB -1.483 17.709 19.000 0.321 0.000 1.423 183 A HN 0.735 nan 8.150 nan 0.000 0.706 184 S N -1.555 114.201 115.700 0.094 0.000 2.744 184 S HA 0.277 4.748 4.470 0.002 0.000 0.265 184 S C 0.322 174.931 174.600 0.014 0.000 1.065 184 S CA 0.617 58.845 58.200 0.048 0.000 1.191 184 S CB 0.868 64.103 63.200 0.058 0.000 1.150 184 S HN 0.777 nan 8.310 nan 0.000 0.646 185 T N 3.756 118.320 114.554 0.017 0.000 2.727 185 T HA 0.347 4.698 4.350 0.002 0.000 0.298 185 T C 0.122 174.803 174.700 -0.031 0.000 0.942 185 T CA -0.235 61.879 62.100 0.022 0.000 0.997 185 T CB 0.502 69.417 68.868 0.077 0.000 0.917 185 T HN 0.151 nan 8.240 nan 0.000 0.487 186 R N 1.979 122.452 120.500 -0.045 0.000 2.537 186 R HA 0.465 4.806 4.340 0.002 0.000 0.280 186 R C 0.711 176.960 176.300 -0.085 0.000 1.058 186 R CA -0.229 55.807 56.100 -0.105 0.000 1.057 186 R CB 0.363 30.622 30.300 -0.067 0.000 0.973 186 R HN 0.737 nan 8.270 nan 0.000 0.438 187 A N 2.012 124.702 122.820 -0.217 0.000 2.296 187 A HA 0.216 4.538 4.320 0.002 0.000 0.264 187 A C -0.189 177.366 177.584 -0.047 0.000 1.097 187 A CA -0.544 51.433 52.037 -0.100 0.000 0.811 187 A CB 0.381 19.173 19.000 -0.346 0.000 1.072 187 A HN 0.711 nan 8.150 nan 0.000 0.495 188 T N 0.844 115.412 114.554 0.022 0.000 2.831 188 T HA 0.409 4.760 4.350 0.002 0.000 0.291 188 T C 1.314 175.998 174.700 -0.027 0.000 0.981 188 T CA 1.238 63.348 62.100 0.017 0.000 1.174 188 T CB 0.105 69.010 68.868 0.061 0.000 0.929 188 T HN 2.055 nan 8.240 nan 0.000 0.532 189 G N 2.925 111.711 108.800 -0.022 0.000 2.175 189 G HA2 -0.194 3.768 3.960 0.002 0.000 0.244 189 G HA3 -0.194 3.768 3.960 0.002 0.000 0.244 189 G C 0.095 174.956 174.900 -0.066 0.000 0.982 189 G CA -0.685 44.397 45.100 -0.030 0.000 0.641 189 G HN 0.649 nan 8.290 nan 0.000 0.527 190 I N 3.089 123.597 120.570 -0.102 0.000 2.312 190 I HA 0.299 4.471 4.170 0.002 0.000 0.291 190 I C -1.291 174.798 176.117 -0.047 0.000 1.031 190 I CA -2.751 58.450 61.300 -0.165 0.000 1.293 190 I CB 0.460 38.286 38.000 -0.290 0.000 1.403 190 I HN -0.029 nan 8.210 nan 0.000 0.484 191 P HA 0.062 nan 4.420 nan 0.000 0.271 191 P C 0.210 177.584 177.300 0.124 0.000 1.244 191 P CA -0.103 63.051 63.100 0.090 0.000 0.793 191 P CB 0.708 32.481 31.700 0.121 0.000 0.984 192 D N 0.155 120.591 120.400 0.059 0.000 2.363 192 D HA -0.112 4.529 4.640 0.002 0.000 0.226 192 D C 1.389 177.690 176.300 0.001 0.000 1.020 192 D CA 0.469 54.487 54.000 0.030 0.000 0.892 192 D CB -0.522 40.279 40.800 0.003 0.000 0.900 192 D HN 0.479 nan 8.370 nan 0.000 0.531 193 R N -0.418 120.075 120.500 -0.012 0.000 2.235 193 R HA 0.050 4.392 4.340 0.002 0.000 0.213 193 R C -0.030 176.098 176.300 -0.288 0.000 1.059 193 R CA 0.120 56.126 56.100 -0.158 0.000 0.997 193 R CB -0.593 29.571 30.300 -0.226 0.000 0.884 193 R HN -0.012 nan 8.270 nan 0.000 0.462 194 F N 2.364 122.221 119.950 -0.154 0.000 2.420 194 F HA 0.268 4.797 4.527 0.002 0.000 0.352 194 F C 0.328 176.015 175.800 -0.189 0.000 1.108 194 F CA -0.260 57.620 58.000 -0.201 0.000 1.162 194 F CB 1.478 40.362 39.000 -0.193 0.000 1.118 194 F HN 0.084 nan 8.300 nan 0.000 0.510 195 S N 1.646 117.295 115.700 -0.086 0.000 2.540 195 S HA 0.904 5.375 4.470 0.002 0.000 0.275 195 S C -0.628 173.873 174.600 -0.165 0.000 1.123 195 S CA -0.841 57.300 58.200 -0.098 0.000 0.907 195 S CB 1.713 64.859 63.200 -0.090 0.000 1.081 195 S HN 0.884 nan 8.310 nan 0.000 0.476 196 G N 0.064 108.791 108.800 -0.121 0.000 2.481 196 G HA2 0.709 4.670 3.960 0.002 0.000 0.315 196 G HA3 0.709 4.670 3.960 0.002 0.000 0.315 196 G C -1.204 173.701 174.900 0.007 0.000 1.231 196 G CA -0.816 44.217 45.100 -0.113 0.000 0.968 196 G HN 0.996 nan 8.290 nan 0.000 0.482 197 S N -0.716 115.029 115.700 0.074 0.000 2.536 197 S HA 0.889 5.360 4.470 0.002 0.000 0.271 197 S C -0.221 174.476 174.600 0.161 0.000 1.134 197 S CA 0.478 58.729 58.200 0.084 0.000 0.897 197 S CB 1.392 64.599 63.200 0.012 0.000 1.094 197 S HN 2.431 nan 8.310 nan 0.000 0.473 198 G N 1.398 110.255 108.800 0.094 0.000 2.334 198 G HA2 0.387 4.349 3.960 0.002 0.000 0.566 198 G HA3 0.387 4.349 3.960 0.002 0.000 0.566 198 G C -1.081 173.752 174.900 -0.113 0.000 1.413 198 G CA -0.063 44.965 45.100 -0.120 0.000 0.993 198 G HN 1.257 nan 8.290 nan 0.000 0.642 199 S N -0.100 115.381 115.700 -0.365 0.000 2.626 199 S HA 0.842 5.313 4.470 0.002 0.000 0.275 199 S C 0.646 175.110 174.600 -0.227 0.000 1.175 199 S CA 1.344 59.466 58.200 -0.129 0.000 0.982 199 S CB 0.782 63.987 63.200 0.009 0.000 1.093 199 S HN 2.884 nan 8.310 nan 0.000 0.472 200 G N 3.199 111.962 108.800 -0.061 0.000 2.591 200 G HA2 -0.174 3.788 3.960 0.002 0.000 0.226 200 G HA3 -0.174 3.788 3.960 0.002 0.000 0.226 200 G C 0.753 175.695 174.900 0.071 0.000 1.598 200 G CA 0.944 46.038 45.100 -0.009 0.000 1.349 200 G HN 1.699 nan 8.290 nan 0.000 0.493 201 T N -1.991 112.523 114.554 -0.066 0.000 3.003 201 T HA 0.461 4.812 4.350 0.002 0.000 0.261 201 T C -0.007 174.692 174.700 -0.001 0.000 1.003 201 T CA 1.337 63.479 62.100 0.069 0.000 0.917 201 T CB 0.906 69.799 68.868 0.043 0.000 1.084 201 T HN 0.532 nan 8.240 nan 0.000 0.522 202 D N 0.254 120.437 120.400 -0.360 0.000 2.481 202 D HA 0.604 5.245 4.640 0.002 0.000 0.246 202 D C -1.489 174.507 176.300 -0.508 0.000 1.109 202 D CA -0.667 53.189 54.000 -0.241 0.000 0.845 202 D CB 0.922 41.633 40.800 -0.150 0.000 1.160 202 D HN 0.187 nan 8.370 nan 0.000 0.534 203 F N 0.747 120.767 119.950 0.117 0.000 2.613 203 F HA 0.620 5.149 4.527 0.002 0.000 0.314 203 F C 0.408 176.343 175.800 0.224 0.000 1.075 203 F CA -0.662 57.450 58.000 0.187 0.000 0.945 203 F CB 2.435 41.593 39.000 0.264 0.000 1.310 203 F HN 0.152 nan 8.300 nan 0.000 0.467 204 T N -0.096 114.680 114.554 0.369 0.000 2.883 204 T HA 0.725 5.077 4.350 0.002 0.000 0.301 204 T C -1.923 172.660 174.700 -0.195 0.000 1.158 204 T CA -0.776 61.397 62.100 0.122 0.000 1.007 204 T CB 1.959 70.829 68.868 0.003 0.000 1.186 204 T HN 0.596 nan 8.240 nan 0.000 0.499 205 L N 1.483 122.344 121.223 -0.603 0.000 2.372 205 L HA 0.693 5.035 4.340 0.002 0.000 0.274 205 L C -0.642 175.904 176.870 -0.539 0.000 0.988 205 L CA -0.054 54.264 54.840 -0.870 0.000 0.833 205 L CB 1.904 42.969 42.059 -1.656 0.000 1.236 205 L HN 0.948 nan 8.230 nan 0.000 0.410 206 T N 6.648 120.962 114.554 -0.400 0.000 2.749 206 T HA 0.571 4.923 4.350 0.002 0.000 0.287 206 T C 0.012 174.461 174.700 -0.418 0.000 0.970 206 T CA 0.023 61.920 62.100 -0.338 0.000 0.980 206 T CB 0.540 69.266 68.868 -0.236 0.000 0.924 206 T HN 0.432 nan 8.240 nan 0.000 0.456 207 I N 3.277 123.550 120.570 -0.496 0.000 2.337 207 I HA 0.244 4.415 4.170 0.002 0.000 0.285 207 I C 0.479 176.308 176.117 -0.480 0.000 1.041 207 I CA -0.494 60.397 61.300 -0.681 0.000 1.199 207 I CB 0.778 38.273 38.000 -0.842 0.000 1.370 207 I HN 0.525 nan 8.210 nan 0.000 0.470 208 S N 5.627 121.085 115.700 -0.404 0.000 2.601 208 S HA 0.330 4.801 4.470 0.002 0.000 0.271 208 S C 0.195 174.638 174.600 -0.261 0.000 1.305 208 S CA -0.877 57.161 58.200 -0.271 0.000 1.022 208 S CB 0.754 63.833 63.200 -0.202 0.000 0.940 208 S HN 0.829 nan 8.310 nan 0.000 0.525 209 R N 0.440 120.829 120.500 -0.184 0.000 2.607 209 R HA -0.208 4.133 4.340 0.002 0.000 0.261 209 R C -1.257 174.923 176.300 -0.200 0.000 0.918 209 R CA 0.051 56.061 56.100 -0.151 0.000 0.760 209 R CB -2.172 28.060 30.300 -0.114 0.000 1.899 209 R HN 0.503 nan 8.270 nan 0.000 0.528 210 L N 2.013 123.103 121.223 -0.221 0.000 2.490 210 L HA 0.045 4.386 4.340 0.002 0.000 0.274 210 L C 1.026 177.760 176.870 -0.227 0.000 1.201 210 L CA 0.851 55.499 54.840 -0.320 0.000 0.869 210 L CB 0.379 42.212 42.059 -0.378 0.000 1.123 210 L HN 0.535 nan 8.230 nan 0.000 0.484 211 E N 3.747 123.787 120.200 -0.266 0.000 2.263 211 E HA 0.255 4.606 4.350 0.002 0.000 0.264 211 E C -1.781 174.751 176.600 -0.114 0.000 0.923 211 E CA -1.782 54.549 56.400 -0.115 0.000 0.802 211 E CB 1.646 31.307 29.700 -0.065 0.000 1.228 211 E HN 0.288 nan 8.360 nan 0.000 0.417 212 P HA -0.242 nan 4.420 nan 0.000 0.218 212 P C 0.203 177.630 177.300 0.212 0.000 1.154 212 P CA 1.527 64.791 63.100 0.273 0.000 0.872 212 P CB 0.194 31.998 31.700 0.174 0.000 0.790 213 E N -1.137 119.111 120.200 0.080 0.000 2.418 213 E HA -0.108 4.244 4.350 0.002 0.000 0.197 213 E C 1.140 177.771 176.600 0.052 0.000 1.026 213 E CA 0.788 57.233 56.400 0.075 0.000 0.862 213 E CB -0.780 28.955 29.700 0.058 0.000 0.799 213 E HN 0.348 nan 8.360 nan 0.000 0.518 214 D N -0.089 120.263 120.400 -0.079 0.000 2.348 214 D HA -0.004 4.637 4.640 0.002 0.000 0.211 214 D C -0.349 175.921 176.300 -0.049 0.000 0.998 214 D CA 0.192 54.161 54.000 -0.051 0.000 0.873 214 D CB -0.041 40.598 40.800 -0.268 0.000 0.925 214 D HN 0.175 nan 8.370 nan 0.000 0.524 215 F N 1.159 121.191 119.950 0.136 0.000 2.471 215 F HA 0.440 4.968 4.527 0.002 0.000 0.365 215 F C 0.918 176.761 175.800 0.071 0.000 1.095 215 F CA -0.284 57.785 58.000 0.116 0.000 1.174 215 F CB 0.681 39.716 39.000 0.059 0.000 1.105 215 F HN -0.169 nan 8.300 nan 0.000 0.535 216 A N 1.944 124.890 122.820 0.210 0.000 2.483 216 A HA 0.649 4.971 4.320 0.002 0.000 0.294 216 A C -1.605 175.918 177.584 -0.101 0.000 1.077 216 A CA -0.860 51.151 52.037 -0.042 0.000 0.633 216 A CB 0.440 19.272 19.000 -0.279 0.000 1.318 216 A HN 0.275 nan 8.150 nan 0.000 0.455 217 V N 0.730 120.522 119.914 -0.203 0.000 2.546 217 V HA 0.439 4.560 4.120 0.002 0.000 0.284 217 V C -1.038 174.801 176.094 -0.424 0.000 1.050 217 V CA 0.186 62.354 62.300 -0.220 0.000 0.981 217 V CB 0.578 32.280 31.823 -0.201 0.000 0.990 217 V HN 0.640 nan 8.190 nan 0.000 0.474 218 Y N 3.780 124.016 120.300 -0.106 0.000 2.341 218 Y HA 0.596 5.148 4.550 0.002 0.000 0.338 218 Y C -0.515 175.375 175.900 -0.015 0.000 0.965 218 Y CA -0.559 57.578 58.100 0.062 0.000 1.108 218 Y CB 1.558 40.125 38.460 0.178 0.000 1.180 218 Y HN 0.518 nan 8.280 nan 0.000 0.458 219 Y N 2.100 122.608 120.300 0.346 0.000 2.393 219 Y HA 0.502 5.054 4.550 0.002 0.000 0.341 219 Y C 0.178 176.134 175.900 0.093 0.000 0.988 219 Y CA -1.359 56.875 58.100 0.223 0.000 1.078 219 Y CB 1.282 39.861 38.460 0.198 0.000 1.203 219 Y HN 0.739 nan 8.280 nan 0.000 0.453 220 c N 2.441 120.933 118.600 -0.179 0.000 2.364 220 c HA 0.769 5.340 4.570 0.002 0.000 0.356 220 c C -0.491 173.448 174.090 -0.251 0.000 1.201 220 c CA -0.645 55.230 56.329 -0.756 0.000 2.227 220 c CB 1.164 42.831 42.510 -1.404 0.000 2.387 220 c HN 0.863 nan 8.230 nan 0.000 0.546 221 Q N 1.512 121.112 119.800 -0.333 0.000 2.331 221 Q HA 0.493 4.834 4.340 0.002 0.000 0.272 221 Q C -1.452 174.351 176.000 -0.329 0.000 1.062 221 Q CA -0.079 55.501 55.803 -0.372 0.000 0.806 221 Q CB 2.301 30.870 28.738 -0.282 0.000 1.312 221 Q HN 0.971 nan 8.270 nan 0.000 0.431 222 Q N 1.978 121.575 119.800 -0.338 0.000 2.282 222 Q HA 0.421 4.762 4.340 0.002 0.000 0.260 222 Q C -0.049 175.803 176.000 -0.247 0.000 0.964 222 Q CA -0.392 55.267 55.803 -0.240 0.000 0.880 222 Q CB 1.590 30.204 28.738 -0.206 0.000 1.286 222 Q HN 0.756 nan 8.270 nan 0.000 0.445 223 R N 0.737 121.115 120.500 -0.202 0.000 2.279 223 R HA 0.173 4.514 4.340 0.002 0.000 0.195 223 R C 0.865 177.028 176.300 -0.228 0.000 0.905 223 R CA 0.815 56.750 56.100 -0.274 0.000 1.044 223 R CB 0.026 30.039 30.300 -0.478 0.000 1.056 223 R HN 0.663 nan 8.270 nan 0.000 0.535 224 S N 0.089 115.690 115.700 -0.165 0.000 2.446 224 S HA 0.107 4.578 4.470 0.002 0.000 0.225 224 S C 0.315 174.871 174.600 -0.073 0.000 1.016 224 S CA -0.234 57.894 58.200 -0.121 0.000 0.943 224 S CB -0.251 62.904 63.200 -0.075 0.000 0.786 224 S HN 0.186 nan 8.310 nan 0.000 0.508 225 N N 1.331 119.994 118.700 -0.063 0.000 2.419 225 N HA 0.225 4.966 4.740 0.002 0.000 0.277 225 N C -1.157 174.352 175.510 -0.003 0.000 1.006 225 N CA -0.478 52.564 53.050 -0.012 0.000 0.923 225 N CB 0.634 39.113 38.487 -0.014 0.000 1.140 225 N HN 0.484 nan 8.380 nan 0.000 0.488 226 W N 4.901 126.123 121.300 -0.131 0.000 2.266 226 W HA 0.218 4.879 4.660 0.002 0.000 0.317 226 W C -2.209 174.273 176.519 -0.061 0.000 1.310 226 W CA -0.882 56.381 57.345 -0.136 0.000 1.207 226 W CB 0.707 30.091 29.460 -0.125 0.000 1.199 226 W HN 0.379 nan 8.180 nan 0.000 0.544 227 P HA 0.340 nan 4.420 nan 0.000 0.280 227 P C -2.684 174.182 177.300 -0.724 0.000 1.272 227 P CA -1.910 60.380 63.100 -1.350 0.000 0.819 227 P CB 0.404 31.422 31.700 -1.137 0.000 1.122 228 P HA 0.057 nan 4.420 nan 0.000 0.261 228 P C -0.199 176.922 177.300 -0.297 0.000 1.183 228 P CA 0.763 63.530 63.100 -0.556 0.000 0.761 228 P CB -0.246 31.025 31.700 -0.714 0.000 0.785 229 T N 0.675 115.060 114.554 -0.280 0.000 2.893 229 T HA 0.720 5.072 4.350 0.002 0.000 0.291 229 T C -0.677 173.882 174.700 -0.234 0.000 1.028 229 T CA -0.672 61.368 62.100 -0.100 0.000 0.995 229 T CB 0.840 69.677 68.868 -0.052 0.000 1.051 229 T HN -0.036 nan 8.240 nan 0.000 0.470 230 F N 0.470 120.419 119.950 -0.002 0.000 2.507 230 F HA 0.713 5.241 4.527 0.002 0.000 0.327 230 F C 1.250 177.073 175.800 0.039 0.000 1.068 230 F CA -0.663 57.344 58.000 0.012 0.000 0.965 230 F CB 1.381 40.374 39.000 -0.012 0.000 1.192 230 F HN 0.999 nan 8.300 nan 0.000 0.476 231 G N 0.159 109.100 108.800 0.234 0.000 2.651 231 G HA2 0.222 4.183 3.960 0.002 0.000 0.260 231 G HA3 0.222 4.183 3.960 0.002 0.000 0.260 231 G C 0.147 175.234 174.900 0.312 0.000 1.216 231 G CA -0.204 45.008 45.100 0.186 0.000 0.913 231 G HN 0.634 nan 8.290 nan 0.000 0.535 232 Q N -0.988 118.932 119.800 0.201 0.000 2.392 232 Q HA 0.375 4.716 4.340 0.002 0.000 0.203 232 Q C 0.953 177.015 176.000 0.102 0.000 0.917 232 Q CA 1.051 56.975 55.803 0.203 0.000 0.939 232 Q CB 0.114 28.924 28.738 0.120 0.000 1.063 232 Q HN 1.334 nan 8.270 nan 0.000 0.516 233 G N -1.045 107.719 108.800 -0.059 0.000 2.629 233 G HA2 -0.095 3.866 3.960 0.002 0.000 0.686 233 G HA3 -0.095 3.866 3.960 0.002 0.000 0.686 233 G C -0.803 174.021 174.900 -0.127 0.000 1.232 233 G CA -0.502 44.356 45.100 -0.403 0.000 0.803 233 G HN 0.008 nan 8.290 nan 0.000 0.638 234 T N 1.480 115.990 114.554 -0.074 0.000 2.879 234 T HA 0.533 4.884 4.350 0.002 0.000 0.290 234 T C 0.018 174.760 174.700 0.070 0.000 0.993 234 T CA -0.625 61.501 62.100 0.044 0.000 0.975 234 T CB 1.695 70.638 68.868 0.124 0.000 0.981 234 T HN 0.670 nan 8.240 nan 0.000 0.439 235 K N 3.255 123.688 120.400 0.055 0.000 2.248 235 K HA 0.480 4.801 4.320 0.002 0.000 0.281 235 K C -0.772 175.912 176.600 0.140 0.000 1.054 235 K CA -0.487 55.848 56.287 0.080 0.000 0.903 235 K CB 0.637 33.162 32.500 0.042 0.000 1.077 235 K HN 0.335 nan 8.250 nan 0.000 0.474 236 V N 5.495 125.550 119.914 0.234 0.000 2.320 236 V HA 0.150 4.272 4.120 0.002 0.000 0.265 236 V C -0.141 176.165 176.094 0.352 0.000 1.048 236 V CA -0.431 62.037 62.300 0.279 0.000 0.865 236 V CB 0.724 32.736 31.823 0.314 0.000 1.043 236 V HN 0.799 nan 8.190 nan 0.000 0.474 237 E N 2.885 123.210 120.200 0.207 0.000 2.248 237 E HA 0.480 4.831 4.350 0.002 0.000 0.272 237 E C -0.727 175.766 176.600 -0.177 0.000 1.008 237 E CA -0.847 55.580 56.400 0.045 0.000 0.856 237 E CB 2.331 32.028 29.700 -0.004 0.000 1.120 237 E HN 0.399 nan 8.360 nan 0.000 0.397 238 V N 2.617 122.213 119.914 -0.530 0.000 2.572 238 V HA -0.023 4.098 4.120 0.002 0.000 0.291 238 V C 0.412 176.331 176.094 -0.292 0.000 1.039 238 V CA 0.125 61.999 62.300 -0.711 0.000 1.055 238 V CB 0.502 31.912 31.823 -0.687 0.000 0.969 238 V HN 0.555 nan 8.190 nan 0.000 0.482 239 K N 4.107 124.387 120.400 -0.201 0.000 2.315 239 K HA 0.191 4.513 4.320 0.002 0.000 0.291 239 K C 0.193 176.737 176.600 -0.093 0.000 1.074 239 K CA -0.075 56.153 56.287 -0.098 0.000 0.936 239 K CB 0.188 32.658 32.500 -0.050 0.000 1.049 239 K HN 0.799 nan 8.250 nan 0.000 0.471 240 S N 2.159 117.812 115.700 -0.078 0.000 2.617 240 S HA 0.509 4.980 4.470 0.002 0.000 0.269 240 S C -0.090 174.485 174.600 -0.040 0.000 1.292 240 S CA -0.030 58.135 58.200 -0.059 0.000 1.010 240 S CB 1.416 64.585 63.200 -0.052 0.000 0.944 240 S HN 0.898 nan 8.310 nan 0.000 0.536 241 G N 0.493 109.273 108.800 -0.033 0.000 2.940 241 G HA2 -0.061 3.901 3.960 0.002 0.000 0.273 241 G HA3 -0.061 3.901 3.960 0.002 0.000 0.273 241 G C -0.916 173.971 174.900 -0.022 0.000 1.030 241 G CA -0.553 44.533 45.100 -0.024 0.000 1.066 241 G HN 0.803 nan 8.290 nan 0.000 0.466 242 L N 2.619 123.830 121.223 -0.020 0.000 2.811 242 L HA 0.486 4.827 4.340 0.002 0.000 0.251 242 L C 0.209 177.070 176.870 -0.014 0.000 0.971 242 L CA -0.696 54.134 54.840 -0.016 0.000 0.990 242 L CB 1.128 43.177 42.059 -0.018 0.000 1.320 242 L HN 0.346 nan 8.230 nan 0.000 0.473 243 V N 1.288 121.195 119.914 -0.012 0.000 3.449 243 V HA 0.364 4.486 4.120 0.002 0.000 0.208 243 V C -1.901 174.188 176.094 -0.008 0.000 1.269 243 V CA 0.195 62.489 62.300 -0.010 0.000 1.301 243 V CB 0.021 31.838 31.823 -0.010 0.000 1.306 243 V HN 0.685 nan 8.190 nan 0.000 0.531 244 P HA 0.675 nan 4.420 nan 0.000 0.303 244 P C -0.432 176.864 177.300 -0.007 0.000 1.370 244 P CA -0.285 62.812 63.100 -0.007 0.000 0.854 244 P CB 1.850 33.546 31.700 -0.006 0.000 0.946 245 R N 0.000 120.496 120.500 -0.007 0.000 2.786 245 R HA 0.000 4.341 4.340 0.002 0.000 0.208 245 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 245 R CB 0.000 30.297 30.300 -0.006 0.000 0.687 245 R HN 0.000 nan 8.270 nan 0.000 0.535