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 3eff_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFNIS SYSIHWVRQA PGKGLEWVAS DATA SEQUENCE ISSYYSSTYY ADSVKGRFTI SADTSKNTAY LQMNSLRAED TAVYYcARQP DATA SEQUENCE SYHMYSWWVA LDYWGQGTLV TVSSASTKGP SVFPLAPSSX XXXXGTAALG DATA SEQUENCE cLVKDYFPEP VTVSWNSGAL TSGVHTFPAV LQSSGLYSLS SVVTVPSSSL DATA SEQUENCE GTQTYIcNVN HKPSNTKVDK KVEP 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 0.000 176.661 176.600 0.101 0.000 1.382 1 E CA 0.000 56.444 56.400 0.073 0.000 0.976 1 E CB 0.000 29.739 29.700 0.066 0.000 0.812 2 V N 4.438 124.446 119.914 0.157 0.000 2.655 2 V HA 0.170 4.290 4.120 -0.000 0.000 0.300 2 V C 0.279 176.586 176.094 0.355 0.000 1.044 2 V CA 0.897 63.337 62.300 0.234 0.000 1.095 2 V CB 0.692 32.596 31.823 0.135 0.000 0.952 2 V HN 0.747 nan 8.190 nan 0.000 0.485 3 Q N 4.367 124.338 119.800 0.284 0.000 2.804 3 Q HA 0.756 5.096 4.340 -0.000 0.000 0.302 3 Q C -2.053 174.056 176.000 0.181 0.000 0.885 3 Q CA -1.068 54.877 55.803 0.237 0.000 0.759 3 Q CB 1.790 30.601 28.738 0.122 0.000 1.465 3 Q HN 0.447 nan 8.270 nan 0.000 0.432 4 L N 0.347 121.654 121.223 0.140 0.000 2.333 4 L HA 0.840 5.180 4.340 -0.000 0.000 0.263 4 L C -0.958 175.943 176.870 0.051 0.000 1.014 4 L CA -1.432 53.459 54.840 0.086 0.000 0.820 4 L CB 2.635 44.754 42.059 0.101 0.000 1.352 4 L HN 0.561 nan 8.230 nan 0.000 0.421 5 V N 0.737 120.661 119.914 0.018 0.000 2.465 5 V HA 0.196 4.316 4.120 -0.000 0.000 0.263 5 V C -0.511 175.606 176.094 0.038 0.000 0.981 5 V CA -0.697 61.618 62.300 0.025 0.000 0.838 5 V CB 0.877 32.698 31.823 -0.003 0.000 1.068 5 V HN 0.691 nan 8.190 nan 0.000 0.458 6 E N 2.284 122.540 120.200 0.094 0.000 2.442 6 E HA 0.482 4.832 4.350 -0.000 0.000 0.262 6 E C 0.336 177.002 176.600 0.109 0.000 1.004 6 E CA 0.293 56.797 56.400 0.174 0.000 0.928 6 E CB 0.613 30.483 29.700 0.283 0.000 0.937 6 E HN 0.811 nan 8.360 nan 0.000 0.446 7 S N 0.068 115.827 115.700 0.098 0.000 2.565 7 S HA 0.736 5.206 4.470 -0.000 0.000 0.269 7 S C 0.566 175.150 174.600 -0.026 0.000 1.153 7 S CA -0.578 57.632 58.200 0.015 0.000 0.835 7 S CB 1.825 65.014 63.200 -0.017 0.000 1.122 7 S HN 0.895 nan 8.310 nan 0.000 0.462 8 G N 0.113 108.878 108.800 -0.058 0.000 2.253 8 G HA2 0.027 3.987 3.960 -0.000 0.000 0.209 8 G HA3 0.027 3.987 3.960 -0.000 0.000 0.209 8 G C 0.726 175.551 174.900 -0.126 0.000 0.997 8 G CA 0.127 45.169 45.100 -0.097 0.000 0.640 8 G HN 1.625 nan 8.290 nan 0.000 0.496 9 G N 0.040 108.769 108.800 -0.119 0.000 2.825 9 G HA2 0.589 4.549 3.960 -0.000 0.000 0.241 9 G HA3 0.589 4.549 3.960 -0.000 0.000 0.241 9 G C 0.839 175.675 174.900 -0.108 0.000 1.239 9 G CA 1.593 46.616 45.100 -0.129 0.000 0.859 9 G HN 1.915 nan 8.290 nan 0.000 0.598 10 G N -1.266 107.473 108.800 -0.102 0.000 2.368 10 G HA2 0.355 4.315 3.960 -0.000 0.000 0.269 10 G HA3 0.355 4.315 3.960 -0.000 0.000 0.269 10 G C -1.444 173.408 174.900 -0.079 0.000 1.291 10 G CA -0.421 44.626 45.100 -0.089 0.000 0.903 10 G HN 1.070 nan 8.290 nan 0.000 0.483 11 L N 0.656 121.836 121.223 -0.072 0.000 2.307 11 L HA 0.791 5.131 4.340 -0.000 0.000 0.284 11 L C -0.571 176.281 176.870 -0.030 0.000 1.023 11 L CA -0.978 53.831 54.840 -0.051 0.000 0.810 11 L CB 1.574 43.593 42.059 -0.067 0.000 1.231 11 L HN 0.536 nan 8.230 nan 0.000 0.423 12 V N 3.416 123.325 119.914 -0.008 0.000 2.760 12 V HA 0.328 4.448 4.120 -0.000 0.000 0.309 12 V C -0.635 175.472 176.094 0.022 0.000 1.077 12 V CA -0.968 61.327 62.300 -0.008 0.000 0.910 12 V CB 1.670 33.473 31.823 -0.034 0.000 1.008 12 V HN 0.784 nan 8.190 nan 0.000 0.424 13 Q N 4.111 123.923 119.800 0.020 0.000 2.289 13 Q HA 0.222 4.562 4.340 -0.000 0.000 0.273 13 Q C -2.461 173.556 176.000 0.028 0.000 1.029 13 Q CA -1.689 54.133 55.803 0.031 0.000 0.896 13 Q CB 0.309 29.060 28.738 0.022 0.000 1.182 13 Q HN 0.535 nan 8.270 nan 0.000 0.385 14 P HA -0.110 nan 4.420 nan 0.000 0.257 14 P C 0.669 177.984 177.300 0.025 0.000 1.162 14 P CA 1.667 64.789 63.100 0.036 0.000 0.762 14 P CB 0.159 31.881 31.700 0.037 0.000 0.753 15 G N 2.244 111.058 108.800 0.024 0.000 2.424 15 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.207 15 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.207 15 G C 0.604 175.509 174.900 0.009 0.000 1.061 15 G CA -0.011 45.099 45.100 0.017 0.000 0.657 15 G HN 0.844 nan 8.290 nan 0.000 0.508 16 G N 0.265 109.066 108.800 0.002 0.000 2.680 16 G HA2 0.463 4.423 3.960 -0.000 0.000 0.274 16 G HA3 0.463 4.423 3.960 -0.000 0.000 0.274 16 G C 0.187 175.070 174.900 -0.028 0.000 1.292 16 G CA 1.249 46.342 45.100 -0.013 0.000 1.007 16 G HN 1.297 nan 8.290 nan 0.000 0.578 17 S N -1.574 114.095 115.700 -0.051 0.000 2.599 17 S HA 0.741 5.211 4.470 -0.000 0.000 0.287 17 S C -0.494 174.030 174.600 -0.126 0.000 1.105 17 S CA -0.558 57.589 58.200 -0.089 0.000 0.899 17 S CB 1.799 64.952 63.200 -0.078 0.000 1.100 17 S HN 0.485 nan 8.310 nan 0.000 0.482 18 L N 0.885 121.988 121.223 -0.201 0.000 2.301 18 L HA 0.700 5.040 4.340 -0.000 0.000 0.249 18 L C -0.679 176.034 176.870 -0.262 0.000 1.069 18 L CA -0.894 53.809 54.840 -0.228 0.000 0.865 18 L CB 2.107 43.992 42.059 -0.290 0.000 1.467 18 L HN 0.531 nan 8.230 nan 0.000 0.419 19 R N 1.278 121.635 120.500 -0.237 0.000 2.531 19 R HA 0.541 4.881 4.340 -0.000 0.000 0.293 19 R C -1.993 174.188 176.300 -0.198 0.000 1.124 19 R CA -0.459 55.526 56.100 -0.192 0.000 0.945 19 R CB 1.262 31.520 30.300 -0.069 0.000 1.195 19 R HN 0.515 nan 8.270 nan 0.000 0.433 20 L N 2.290 123.344 121.223 -0.282 0.000 2.360 20 L HA 0.580 4.920 4.340 -0.000 0.000 0.271 20 L C -0.064 176.829 176.870 0.039 0.000 1.057 20 L CA -0.858 53.847 54.840 -0.226 0.000 0.803 20 L CB 2.041 43.750 42.059 -0.584 0.000 1.207 20 L HN 0.558 nan 8.230 nan 0.000 0.445 21 S N 0.130 115.879 115.700 0.082 0.000 2.513 21 S HA 0.307 4.777 4.470 -0.000 0.000 0.299 21 S C -0.689 173.976 174.600 0.108 0.000 1.087 21 S CA -0.554 57.625 58.200 -0.035 0.000 1.012 21 S CB 1.866 64.881 63.200 -0.308 0.000 1.044 21 S HN 0.727 nan 8.310 nan 0.000 0.485 22 c N 3.779 122.372 118.600 -0.012 0.000 3.094 22 c HA 0.693 5.263 4.570 -0.000 0.000 0.262 22 c C 0.840 174.853 174.090 -0.128 0.000 1.459 22 c CA -0.736 55.525 56.329 -0.112 0.000 1.570 22 c CB -2.407 39.837 42.510 -0.443 0.000 2.056 22 c HN 0.977 nan 8.230 nan 0.000 0.499 23 A N 2.557 125.304 122.820 -0.122 0.000 2.583 23 A HA 0.423 4.743 4.320 -0.000 0.000 0.249 23 A C 0.873 178.373 177.584 -0.139 0.000 1.035 23 A CA 1.062 53.021 52.037 -0.130 0.000 0.777 23 A CB -0.040 18.894 19.000 -0.110 0.000 0.942 23 A HN 1.509 nan 8.150 nan 0.000 0.516 24 A N 2.319 125.008 122.820 -0.218 0.000 2.271 24 A HA 0.665 4.985 4.320 -0.000 0.000 0.288 24 A C 1.199 178.546 177.584 -0.394 0.000 1.094 24 A CA 0.201 51.991 52.037 -0.412 0.000 0.828 24 A CB 0.562 19.090 19.000 -0.786 0.000 1.091 24 A HN 1.965 nan 8.150 nan 0.000 0.493 25 S N -0.580 114.854 115.700 -0.444 0.000 3.084 25 S HA 0.208 4.678 4.470 -0.000 0.000 0.262 25 S C 1.471 175.927 174.600 -0.240 0.000 1.081 25 S CA 0.823 58.871 58.200 -0.253 0.000 0.855 25 S CB -0.324 62.817 63.200 -0.098 0.000 0.857 25 S HN 1.232 nan 8.310 nan 0.000 0.449 26 G N 1.185 109.859 108.800 -0.211 0.000 2.719 26 G HA2 0.441 4.401 3.960 -0.000 0.000 0.211 26 G HA3 0.441 4.401 3.960 -0.000 0.000 0.211 26 G C 0.262 175.129 174.900 -0.055 0.000 1.140 26 G CA -0.004 45.062 45.100 -0.057 0.000 0.790 26 G HN 0.613 nan 8.290 nan 0.000 0.529 27 F N -1.124 118.723 119.950 -0.172 0.000 2.618 27 F HA 0.687 5.214 4.527 -0.000 0.000 0.332 27 F C -0.794 174.938 175.800 -0.113 0.000 1.061 27 F CA -2.120 55.765 58.000 -0.192 0.000 0.974 27 F CB 0.863 39.540 39.000 -0.537 0.000 1.310 27 F HN -0.302 nan 8.300 nan 0.000 0.491 28 N N 1.705 120.466 118.700 0.101 0.000 2.415 28 N HA 0.334 5.074 4.740 -0.000 0.000 0.246 28 N C 1.056 176.695 175.510 0.215 0.000 1.078 28 N CA -0.210 52.869 53.050 0.047 0.000 0.942 28 N CB 0.837 39.358 38.487 0.058 0.000 1.140 28 N HN 0.714 nan 8.380 nan 0.000 0.501 29 I N 0.549 121.172 120.570 0.088 0.000 2.181 29 I HA -0.409 3.761 4.170 -0.000 0.000 0.247 29 I C 2.310 178.546 176.117 0.198 0.000 1.081 29 I CA 1.141 62.574 61.300 0.221 0.000 1.340 29 I CB -0.199 37.851 38.000 0.084 0.000 1.036 29 I HN 0.591 nan 8.210 nan 0.000 0.417 30 S N 1.047 116.799 115.700 0.087 0.000 2.434 30 S HA -0.296 4.174 4.470 -0.000 0.000 0.240 30 S C 1.680 176.260 174.600 -0.035 0.000 1.052 30 S CA 2.473 60.677 58.200 0.006 0.000 1.198 30 S CB -0.586 62.580 63.200 -0.056 0.000 1.124 30 S HN 0.582 nan 8.310 nan 0.000 0.426 31 S N 0.243 115.898 115.700 -0.074 0.000 3.033 31 S HA 0.395 4.865 4.470 -0.000 0.000 0.258 31 S C -0.337 174.209 174.600 -0.090 0.000 1.207 31 S CA -0.529 57.557 58.200 -0.191 0.000 1.248 31 S CB -0.838 62.203 63.200 -0.264 0.000 0.932 31 S HN 0.601 nan 8.310 nan 0.000 0.472 32 Y N 0.222 120.531 120.300 0.015 0.000 2.840 32 Y HA 0.575 5.125 4.550 -0.000 0.000 0.324 32 Y C -0.437 175.440 175.900 -0.037 0.000 1.378 32 Y CA -0.937 57.163 58.100 -0.000 0.000 1.077 32 Y CB 1.734 40.221 38.460 0.044 0.000 1.361 32 Y HN 0.302 nan 8.280 nan 0.000 0.459 33 S N 1.499 117.287 115.700 0.146 0.000 2.575 33 S HA 0.681 5.151 4.470 -0.000 0.000 0.278 33 S C -1.741 172.812 174.600 -0.079 0.000 1.139 33 S CA -0.773 57.418 58.200 -0.015 0.000 0.954 33 S CB 1.279 64.403 63.200 -0.126 0.000 1.054 33 S HN 0.406 nan 8.310 nan 0.000 0.483 34 I N 3.537 124.043 120.570 -0.106 0.000 2.428 34 I HA 0.425 4.595 4.170 -0.000 0.000 0.296 34 I C 0.181 176.143 176.117 -0.259 0.000 0.985 34 I CA -0.289 60.906 61.300 -0.175 0.000 1.260 34 I CB 0.957 38.853 38.000 -0.172 0.000 1.389 34 I HN 0.751 nan 8.210 nan 0.000 0.484 35 H N 4.135 123.115 119.070 -0.149 0.000 2.469 35 H HA 0.259 4.815 4.556 -0.000 0.000 0.342 35 H C -1.247 173.997 175.328 -0.141 0.000 1.115 35 H CA -0.359 55.670 56.048 -0.031 0.000 1.204 35 H CB 1.642 31.410 29.762 0.011 0.000 1.492 35 H HN 0.570 nan 8.280 nan 0.000 0.499 36 W N 3.414 124.785 121.300 0.117 0.000 2.351 36 W HA 0.362 5.022 4.660 -0.000 0.000 0.320 36 W C -0.561 175.958 176.519 -0.001 0.000 0.947 36 W CA -0.485 56.895 57.345 0.057 0.000 1.565 36 W CB 1.036 30.539 29.460 0.072 0.000 1.409 36 W HN 0.172 nan 8.180 nan 0.000 0.399 37 V N 5.302 125.405 119.914 0.315 0.000 2.383 37 V HA 0.414 4.534 4.120 -0.000 0.000 0.275 37 V C 0.446 176.739 176.094 0.331 0.000 1.036 37 V CA -0.643 61.822 62.300 0.275 0.000 0.889 37 V CB 0.911 32.826 31.823 0.153 0.000 0.985 37 V HN 0.512 nan 8.190 nan 0.000 0.459 38 R N 4.432 125.015 120.500 0.138 0.000 2.797 38 R HA 0.789 5.129 4.340 -0.000 0.000 0.251 38 R C -0.737 175.589 176.300 0.043 0.000 1.107 38 R CA -0.941 55.087 56.100 -0.118 0.000 1.084 38 R CB 1.590 31.472 30.300 -0.696 0.000 1.205 38 R HN 0.570 nan 8.270 nan 0.000 0.515 39 Q N 1.148 120.919 119.800 -0.048 0.000 2.374 39 Q HA 0.386 4.726 4.340 -0.000 0.000 0.250 39 Q C -1.237 174.760 176.000 -0.005 0.000 0.918 39 Q CA -0.491 55.351 55.803 0.065 0.000 0.778 39 Q CB 1.990 30.875 28.738 0.245 0.000 1.328 39 Q HN 0.896 nan 8.270 nan 0.000 0.445 40 A N 4.906 127.727 122.820 0.001 0.000 2.614 40 A HA 0.164 4.484 4.320 -0.000 0.000 0.231 40 A C -2.040 175.557 177.584 0.022 0.000 1.076 40 A CA -0.380 51.662 52.037 0.008 0.000 0.767 40 A CB -0.430 18.585 19.000 0.025 0.000 1.012 40 A HN 0.656 nan 8.150 nan 0.000 0.512 41 P HA 0.148 nan 4.420 nan 0.000 0.264 41 P C 0.857 178.175 177.300 0.030 0.000 1.236 41 P CA 1.374 64.492 63.100 0.029 0.000 0.811 41 P CB 0.094 31.820 31.700 0.044 0.000 0.840 42 G N 3.120 111.938 108.800 0.030 0.000 2.212 42 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.266 42 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.266 42 G C 0.565 175.486 174.900 0.035 0.000 0.978 42 G CA 0.423 45.542 45.100 0.030 0.000 0.632 42 G HN 0.511 nan 8.290 nan 0.000 0.537 43 K N 0.060 120.484 120.400 0.039 0.000 2.976 43 K HA 0.540 4.860 4.320 -0.000 0.000 0.335 43 K C 1.655 178.283 176.600 0.047 0.000 0.990 43 K CA -0.032 56.279 56.287 0.040 0.000 1.231 43 K CB -0.048 32.476 32.500 0.039 0.000 1.331 43 K HN 0.239 nan 8.250 nan 0.000 0.556 44 G N 0.132 108.962 108.800 0.051 0.000 2.695 44 G HA2 0.415 4.375 3.960 -0.000 0.000 0.213 44 G HA3 0.415 4.375 3.960 -0.000 0.000 0.213 44 G C -0.943 174.010 174.900 0.088 0.000 1.406 44 G CA -0.705 44.430 45.100 0.058 0.000 1.049 44 G HN 0.256 nan 8.290 nan 0.000 0.573 45 L N 0.261 121.544 121.223 0.099 0.000 2.309 45 L HA 0.547 4.887 4.340 -0.000 0.000 0.282 45 L C -0.250 176.720 176.870 0.167 0.000 1.036 45 L CA -0.404 54.530 54.840 0.156 0.000 0.806 45 L CB 1.730 43.885 42.059 0.161 0.000 1.220 45 L HN 0.642 nan 8.230 nan 0.000 0.429 46 E N 2.876 123.195 120.200 0.199 0.000 2.331 46 E HA 0.204 4.554 4.350 -0.000 0.000 0.275 46 E C -1.892 174.885 176.600 0.294 0.000 0.895 46 E CA -0.774 55.753 56.400 0.212 0.000 0.753 46 E CB 1.957 31.737 29.700 0.133 0.000 1.216 46 E HN 0.498 nan 8.360 nan 0.000 0.434 47 W N 5.029 126.398 121.300 0.114 0.000 2.448 47 W HA 0.464 5.124 4.660 -0.000 0.000 0.339 47 W C -0.769 175.855 176.519 0.174 0.000 1.124 47 W CA -0.319 57.111 57.345 0.141 0.000 1.262 47 W CB 1.406 30.923 29.460 0.096 0.000 1.251 47 W HN 0.348 nan 8.180 nan 0.000 0.597 48 V N 2.964 122.543 119.914 -0.558 0.000 3.058 48 V HA 0.468 4.588 4.120 -0.000 0.000 0.233 48 V C 0.623 176.146 176.094 -0.952 0.000 1.255 48 V CA 0.849 62.841 62.300 -0.514 0.000 1.267 48 V CB -0.116 31.684 31.823 -0.038 0.000 1.049 48 V HN 0.755 nan 8.190 nan 0.000 0.486 49 A N -0.950 121.336 122.820 -0.889 0.000 2.583 49 A HA 0.907 5.227 4.320 -0.000 0.000 0.299 49 A C -0.687 176.927 177.584 0.051 0.000 1.258 49 A CA 0.203 52.044 52.037 -0.327 0.000 0.682 49 A CB 1.763 20.985 19.000 0.370 0.000 1.332 49 A HN 0.307 nan 8.150 nan 0.000 0.485 50 S N -1.368 114.541 115.700 0.347 0.000 2.622 50 S HA 0.579 5.049 4.470 -0.000 0.000 0.275 50 S C -2.189 172.568 174.600 0.263 0.000 1.112 50 S CA 0.085 58.469 58.200 0.307 0.000 0.837 50 S CB 0.973 64.474 63.200 0.501 0.000 1.082 50 S HN 1.892 nan 8.310 nan 0.000 0.456 51 I N 2.768 123.412 120.570 0.125 0.000 2.606 51 I HA 0.322 4.491 4.170 -0.000 0.000 0.275 51 I C -0.949 175.206 176.117 0.064 0.000 1.220 51 I CA -0.080 61.290 61.300 0.117 0.000 1.098 51 I CB 1.263 39.319 38.000 0.094 0.000 1.321 51 I HN 0.530 nan 8.210 nan 0.000 0.468 52 S N 4.264 120.019 115.700 0.092 0.000 2.700 52 S HA 0.044 4.514 4.470 -0.000 0.000 0.321 52 S C 1.472 176.083 174.600 0.019 0.000 1.161 52 S CA 0.225 58.421 58.200 -0.008 0.000 1.078 52 S CB 0.343 63.490 63.200 -0.088 0.000 1.302 52 S HN 0.790 nan 8.310 nan 0.000 0.540 53 S N 2.361 118.087 115.700 0.043 0.000 2.537 53 S HA -0.155 4.315 4.470 -0.000 0.000 0.240 53 S C 1.456 176.123 174.600 0.112 0.000 0.981 53 S CA 0.371 58.612 58.200 0.068 0.000 0.948 53 S CB -0.411 62.827 63.200 0.063 0.000 0.759 53 S HN 0.751 nan 8.310 nan 0.000 0.531 54 Y N 2.527 122.755 120.300 -0.120 0.000 2.114 54 Y HA 0.054 4.604 4.550 -0.000 0.000 0.284 54 Y C 0.991 176.899 175.900 0.014 0.000 1.119 54 Y CA 0.290 58.305 58.100 -0.141 0.000 1.108 54 Y CB -0.929 37.288 38.460 -0.406 0.000 0.995 54 Y HN 0.290 nan 8.280 nan 0.000 0.491 55 Y N 1.217 121.611 120.300 0.156 0.000 2.627 55 Y HA 0.277 4.827 4.550 -0.000 0.000 0.339 55 Y C 1.566 177.489 175.900 0.039 0.000 1.137 55 Y CA -0.306 57.802 58.100 0.014 0.000 1.361 55 Y CB -1.131 37.279 38.460 -0.084 0.000 1.180 55 Y HN 0.156 nan 8.280 nan 0.000 0.512 56 S N 0.878 116.690 115.700 0.186 0.000 3.405 56 S HA -0.213 4.257 4.470 -0.000 0.000 0.378 56 S C 0.382 175.008 174.600 0.043 0.000 1.012 56 S CA 0.668 58.926 58.200 0.097 0.000 1.144 56 S CB -1.228 62.022 63.200 0.082 0.000 0.903 56 S HN 0.677 nan 8.310 nan 0.000 0.470 57 S N 0.189 115.913 115.700 0.040 0.000 2.568 57 S HA 0.840 5.310 4.470 -0.000 0.000 0.302 57 S C -0.252 174.247 174.600 -0.168 0.000 1.082 57 S CA 0.121 58.269 58.200 -0.086 0.000 1.009 57 S CB 2.201 65.368 63.200 -0.055 0.000 1.069 57 S HN 0.881 nan 8.310 nan 0.000 0.500 58 T N -0.203 114.100 114.554 -0.417 0.000 2.916 58 T HA 0.760 5.110 4.350 -0.000 0.000 0.292 58 T C -1.806 172.427 174.700 -0.778 0.000 1.064 58 T CA -0.566 61.293 62.100 -0.400 0.000 1.011 58 T CB 1.040 69.696 68.868 -0.354 0.000 1.152 58 T HN 0.686 nan 8.240 nan 0.000 0.510 59 Y N -0.199 119.964 120.300 -0.229 0.000 2.513 59 Y HA 0.621 5.171 4.550 0.000 0.000 0.340 59 Y C -1.021 174.859 175.900 -0.034 0.000 1.055 59 Y CA -1.068 57.007 58.100 -0.043 0.000 1.020 59 Y CB 2.109 40.761 38.460 0.320 0.000 1.301 59 Y HN 0.740 nan 8.280 nan 0.000 0.453 60 Y N 0.526 121.079 120.300 0.422 0.000 2.492 60 Y HA 0.742 5.292 4.550 -0.000 0.000 0.346 60 Y C 0.105 176.203 175.900 0.330 0.000 0.997 60 Y CA -1.668 56.533 58.100 0.168 0.000 1.025 60 Y CB 2.000 40.521 38.460 0.101 0.000 1.263 60 Y HN 0.759 nan 8.280 nan 0.000 0.454 61 A N 0.980 124.011 122.820 0.352 0.000 2.280 61 A HA 0.172 4.492 4.320 -0.000 0.000 0.268 61 A C 0.520 178.263 177.584 0.265 0.000 1.111 61 A CA -0.231 52.138 52.037 0.552 0.000 0.814 61 A CB 0.253 19.554 19.000 0.501 0.000 1.093 61 A HN 0.882 nan 8.150 nan 0.000 0.498 62 D N 0.099 120.626 120.400 0.212 0.000 2.162 62 D HA -0.101 4.539 4.640 -0.000 0.000 0.203 62 D C 2.250 178.571 176.300 0.035 0.000 0.967 62 D CA 1.761 55.831 54.000 0.117 0.000 0.840 62 D CB -0.366 40.497 40.800 0.105 0.000 0.972 62 D HN 0.628 nan 8.370 nan 0.000 0.482 63 S N -0.042 115.674 115.700 0.027 0.000 2.481 63 S HA -0.130 4.340 4.470 -0.000 0.000 0.253 63 S C 0.904 175.410 174.600 -0.156 0.000 0.998 63 S CA 0.355 58.530 58.200 -0.042 0.000 0.972 63 S CB -0.320 62.865 63.200 -0.025 0.000 0.751 63 S HN 0.148 nan 8.310 nan 0.000 0.515 64 V N -0.697 119.100 119.914 -0.195 0.000 2.932 64 V HA 0.770 4.890 4.120 -0.000 0.000 0.307 64 V C -0.406 175.546 176.094 -0.236 0.000 1.147 64 V CA -0.373 61.704 62.300 -0.370 0.000 0.951 64 V CB 2.311 33.663 31.823 -0.785 0.000 1.031 64 V HN 0.281 nan 8.190 nan 0.000 0.426 65 K N 3.446 123.718 120.400 -0.213 0.000 3.152 65 K HA 0.335 4.655 4.320 -0.000 0.000 0.247 65 K C 1.361 177.912 176.600 -0.082 0.000 2.313 65 K CA 0.622 56.844 56.287 -0.109 0.000 1.484 65 K CB -0.092 32.411 32.500 0.005 0.000 2.590 65 K HN 0.831 nan 8.250 nan 0.000 0.508 66 G N 1.173 109.948 108.800 -0.042 0.000 2.882 66 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.206 66 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.206 66 G C 0.917 175.809 174.900 -0.013 0.000 1.155 66 G CA 0.162 45.255 45.100 -0.013 0.000 0.800 66 G HN 0.179 nan 8.290 nan 0.000 0.524 67 R N -1.156 119.323 120.500 -0.034 0.000 2.076 67 R HA 0.249 4.589 4.340 -0.000 0.000 0.203 67 R C 0.065 176.476 176.300 0.186 0.000 1.229 67 R CA -0.224 55.914 56.100 0.062 0.000 1.094 67 R CB -0.023 30.312 30.300 0.059 0.000 0.991 67 R HN 0.201 nan 8.270 nan 0.000 0.471 68 F N 1.817 121.604 119.950 -0.270 0.000 2.410 68 F HA 0.226 4.753 4.527 -0.000 0.000 0.334 68 F C 0.367 175.915 175.800 -0.420 0.000 1.134 68 F CA -0.365 57.429 58.000 -0.343 0.000 1.227 68 F CB 1.039 39.797 39.000 -0.403 0.000 1.194 68 F HN -0.088 nan 8.300 nan 0.000 0.571 69 T N 3.851 118.363 114.554 -0.071 0.000 3.135 69 T HA 0.319 4.669 4.350 -0.000 0.000 0.357 69 T C 0.068 174.893 174.700 0.208 0.000 1.112 69 T CA -0.422 61.732 62.100 0.090 0.000 1.290 69 T CB 0.325 69.234 68.868 0.067 0.000 1.018 69 T HN 0.426 nan 8.240 nan 0.000 0.527 70 I N 3.175 124.025 120.570 0.466 0.000 2.993 70 I HA 0.354 4.524 4.170 -0.000 0.000 0.286 70 I C 0.147 176.423 176.117 0.264 0.000 1.215 70 I CA 0.960 62.510 61.300 0.418 0.000 1.393 70 I CB 0.521 38.849 38.000 0.546 0.000 1.371 70 I HN 0.802 nan 8.210 nan 0.000 0.602 71 S N 5.078 120.905 115.700 0.212 0.000 2.606 71 S HA 0.702 5.172 4.470 -0.000 0.000 0.290 71 S C -1.022 173.620 174.600 0.070 0.000 1.103 71 S CA -0.666 57.585 58.200 0.085 0.000 0.870 71 S CB 0.886 64.083 63.200 -0.005 0.000 1.077 71 S HN 0.968 nan 8.310 nan 0.000 0.448 72 A N 1.121 123.958 122.820 0.030 0.000 2.387 72 A HA 0.914 5.234 4.320 -0.000 0.000 0.303 72 A C -1.425 176.141 177.584 -0.030 0.000 1.145 72 A CA -0.534 51.544 52.037 0.069 0.000 0.801 72 A CB 1.651 20.720 19.000 0.114 0.000 1.342 72 A HN 0.848 nan 8.150 nan 0.000 0.440 73 D N -0.028 120.405 120.400 0.056 0.000 2.620 73 D HA 0.363 5.003 4.640 -0.000 0.000 0.252 73 D C 0.134 176.479 176.300 0.076 0.000 1.207 73 D CA 0.008 54.024 54.000 0.027 0.000 0.884 73 D CB 2.025 42.842 40.800 0.029 0.000 1.262 73 D HN 0.385 nan 8.370 nan 0.000 0.552 74 T N 1.300 115.876 114.554 0.036 0.000 3.107 74 T HA 0.046 4.396 4.350 -0.000 0.000 0.249 74 T C 1.413 176.121 174.700 0.014 0.000 1.096 74 T CA 0.708 62.824 62.100 0.026 0.000 1.012 74 T CB 0.255 69.131 68.868 0.014 0.000 0.977 74 T HN 0.250 nan 8.240 nan 0.000 0.527 75 S N 1.364 117.075 115.700 0.018 0.000 2.348 75 S HA -0.020 4.450 4.470 -0.000 0.000 0.221 75 S C 1.414 176.021 174.600 0.012 0.000 1.033 75 S CA 1.162 59.369 58.200 0.012 0.000 1.010 75 S CB -0.044 63.164 63.200 0.015 0.000 0.891 75 S HN 0.497 nan 8.310 nan 0.000 0.442 76 K N 1.259 121.678 120.400 0.033 0.000 3.206 76 K HA 0.333 4.653 4.320 -0.000 0.000 0.284 76 K C 0.391 176.994 176.600 0.004 0.000 1.082 76 K CA 0.134 56.435 56.287 0.023 0.000 1.536 76 K CB -0.012 32.523 32.500 0.058 0.000 1.993 76 K HN 0.134 nan 8.250 nan 0.000 0.646 77 N N -0.376 118.321 118.700 -0.005 0.000 2.725 77 N HA 0.207 4.947 4.740 -0.000 0.000 0.225 77 N C -2.152 173.327 175.510 -0.052 0.000 1.465 77 N CA -0.106 52.915 53.050 -0.049 0.000 0.830 77 N CB 0.595 39.009 38.487 -0.121 0.000 1.460 77 N HN 0.404 nan 8.380 nan 0.000 0.538 78 T N -0.342 114.239 114.554 0.046 0.000 2.894 78 T HA 0.798 5.148 4.350 -0.000 0.000 0.309 78 T C -0.982 173.853 174.700 0.224 0.000 1.208 78 T CA -0.661 61.451 62.100 0.021 0.000 1.016 78 T CB 1.790 70.560 68.868 -0.163 0.000 1.192 78 T HN 0.237 nan 8.240 nan 0.000 0.491 79 A N 1.833 124.734 122.820 0.134 0.000 2.337 79 A HA 0.861 5.181 4.320 -0.000 0.000 0.329 79 A C -1.368 176.512 177.584 0.494 0.000 1.146 79 A CA -0.778 51.445 52.037 0.311 0.000 0.800 79 A CB 0.713 19.737 19.000 0.039 0.000 1.220 79 A HN 0.849 nan 8.150 nan 0.000 0.472 80 Y N 0.720 121.174 120.300 0.256 0.000 2.485 80 Y HA 0.634 5.184 4.550 -0.000 0.000 0.345 80 Y C -0.331 175.782 175.900 0.356 0.000 0.998 80 Y CA -1.047 57.236 58.100 0.304 0.000 1.059 80 Y CB 2.181 40.715 38.460 0.124 0.000 1.234 80 Y HN 0.591 nan 8.280 nan 0.000 0.461 81 L N 2.457 123.837 121.223 0.261 0.000 2.349 81 L HA 0.329 4.669 4.340 -0.000 0.000 0.278 81 L C -0.034 176.651 176.870 -0.308 0.000 0.996 81 L CA -0.741 53.980 54.840 -0.200 0.000 0.825 81 L CB 1.674 43.079 42.059 -1.090 0.000 1.243 81 L HN 0.696 nan 8.230 nan 0.000 0.412 82 Q N 4.750 124.406 119.800 -0.241 0.000 2.228 82 Q HA 0.233 4.573 4.340 -0.000 0.000 0.211 82 Q C 0.003 175.771 176.000 -0.387 0.000 0.890 82 Q CA -0.139 55.519 55.803 -0.241 0.000 0.953 82 Q CB -0.287 28.389 28.738 -0.103 0.000 1.053 82 Q HN 0.627 nan 8.270 nan 0.000 0.471 83 M N 1.610 120.742 119.600 -0.781 0.000 2.309 83 M HA -0.202 4.278 4.480 -0.000 0.000 0.519 83 M C -0.400 175.668 176.300 -0.386 0.000 1.458 83 M CA 0.738 55.390 55.300 -1.081 0.000 0.773 83 M CB -0.428 31.297 32.600 -1.459 0.000 1.955 83 M HN 0.132 nan 8.290 nan 0.000 0.540 84 N N 1.013 119.652 118.700 -0.101 0.000 2.432 84 N HA 0.363 5.103 4.740 -0.000 0.000 0.292 84 N C -0.286 175.263 175.510 0.064 0.000 1.193 84 N CA -0.452 52.586 53.050 -0.020 0.000 0.878 84 N CB 1.823 40.304 38.487 -0.010 0.000 1.252 84 N HN 0.615 nan 8.380 nan 0.000 0.520 85 S N 0.154 115.872 115.700 0.030 0.000 3.405 85 S HA -0.190 4.280 4.470 -0.000 0.000 0.373 85 S C 0.117 174.760 174.600 0.073 0.000 0.939 85 S CA 0.141 58.365 58.200 0.040 0.000 1.295 85 S CB -1.527 61.693 63.200 0.033 0.000 0.919 85 S HN 0.358 nan 8.310 nan 0.000 0.535 86 L N 1.158 122.422 121.223 0.067 0.000 2.456 86 L HA 0.325 4.665 4.340 -0.000 0.000 0.272 86 L C 0.942 177.856 176.870 0.072 0.000 1.189 86 L CA 0.463 55.361 54.840 0.097 0.000 0.846 86 L CB 0.375 42.463 42.059 0.048 0.000 1.111 86 L HN 0.405 nan 8.230 nan 0.000 0.475 87 R N 1.812 122.360 120.500 0.081 0.000 2.664 87 R HA 0.494 4.834 4.340 -0.000 0.000 0.286 87 R C 0.898 177.237 176.300 0.065 0.000 0.967 87 R CA 0.008 56.141 56.100 0.055 0.000 0.933 87 R CB 1.664 31.983 30.300 0.032 0.000 1.146 87 R HN 0.755 nan 8.270 nan 0.000 0.468 88 A N 2.814 125.668 122.820 0.056 0.000 1.954 88 A HA -0.271 4.049 4.320 -0.000 0.000 0.222 88 A C 1.403 179.032 177.584 0.074 0.000 1.199 88 A CA 2.203 54.279 52.037 0.065 0.000 0.657 88 A CB -0.509 18.523 19.000 0.053 0.000 0.823 88 A HN 0.869 nan 8.150 nan 0.000 0.463 89 E N 0.285 120.522 120.200 0.061 0.000 2.418 89 E HA -0.051 4.299 4.350 -0.000 0.000 0.197 89 E C 1.106 177.752 176.600 0.077 0.000 1.026 89 E CA 0.755 57.191 56.400 0.060 0.000 0.862 89 E CB -0.155 29.568 29.700 0.038 0.000 0.799 89 E HN 0.592 nan 8.360 nan 0.000 0.518 90 D N 0.740 121.204 120.400 0.106 0.000 2.348 90 D HA -0.063 4.577 4.640 -0.000 0.000 0.216 90 D C 0.284 176.723 176.300 0.232 0.000 0.970 90 D CA 0.689 54.798 54.000 0.182 0.000 0.889 90 D CB -0.278 40.673 40.800 0.251 0.000 0.912 90 D HN 0.250 nan 8.370 nan 0.000 0.524 91 T N -0.607 114.046 114.554 0.165 0.000 2.937 91 T HA 0.427 4.777 4.350 -0.000 0.000 0.316 91 T C 0.282 175.061 174.700 0.130 0.000 1.079 91 T CA -0.213 61.986 62.100 0.166 0.000 1.131 91 T CB 1.811 70.757 68.868 0.129 0.000 1.000 91 T HN 0.205 nan 8.240 nan 0.000 0.549 92 A N 1.436 124.336 122.820 0.133 0.000 2.396 92 A HA 0.492 4.812 4.320 -0.000 0.000 0.291 92 A C -1.058 176.522 177.584 -0.007 0.000 1.021 92 A CA -0.628 51.411 52.037 0.004 0.000 0.563 92 A CB 0.197 19.110 19.000 -0.145 0.000 1.507 92 A HN 1.215 nan 8.150 nan 0.000 0.646 93 V N 1.513 121.331 119.914 -0.159 0.000 2.220 93 V HA 0.334 4.454 4.120 -0.000 0.000 0.265 93 V C -1.086 174.739 176.094 -0.449 0.000 1.078 93 V CA -0.189 61.945 62.300 -0.277 0.000 0.872 93 V CB -0.518 31.061 31.823 -0.408 0.000 1.121 93 V HN 0.578 nan 8.190 nan 0.000 0.460 94 Y N 3.676 123.844 120.300 -0.221 0.000 2.730 94 Y HA 0.244 4.794 4.550 -0.000 0.000 0.354 94 Y C 0.432 176.376 175.900 0.074 0.000 1.139 94 Y CA 0.057 58.117 58.100 -0.068 0.000 1.516 94 Y CB -0.623 37.750 38.460 -0.144 0.000 1.204 94 Y HN 0.487 nan 8.280 nan 0.000 0.520 95 Y N 1.626 122.161 120.300 0.391 0.000 2.458 95 Y HA 0.563 5.113 4.550 -0.000 0.000 0.322 95 Y C 0.471 176.576 175.900 0.341 0.000 1.259 95 Y CA -1.401 56.912 58.100 0.356 0.000 1.302 95 Y CB 1.027 39.692 38.460 0.342 0.000 1.314 95 Y HN 0.588 nan 8.280 nan 0.000 0.509 96 c N 0.125 118.859 118.600 0.223 0.000 2.609 96 c HA 1.017 5.587 4.570 -0.000 0.000 0.313 96 c C -0.500 173.438 174.090 -0.254 0.000 1.175 96 c CA -0.826 55.357 56.329 -0.243 0.000 1.434 96 c CB 0.428 42.376 42.510 -0.937 0.000 2.005 96 c HN 1.094 nan 8.230 nan 0.000 0.471 97 A N 3.171 125.769 122.820 -0.370 0.000 2.569 97 A HA 0.921 5.241 4.320 -0.000 0.000 0.290 97 A C -0.551 176.891 177.584 -0.238 0.000 1.136 97 A CA -0.892 50.902 52.037 -0.405 0.000 0.710 97 A CB 1.223 19.573 19.000 -1.084 0.000 1.303 97 A HN 0.974 nan 8.150 nan 0.000 0.413 98 R N -0.289 120.091 120.500 -0.201 0.000 2.517 98 R HA 0.688 5.028 4.340 -0.000 0.000 0.250 98 R C -0.482 175.812 176.300 -0.009 0.000 1.213 98 R CA -0.307 55.680 56.100 -0.188 0.000 1.146 98 R CB 0.570 30.609 30.300 -0.434 0.000 1.279 98 R HN 0.815 nan 8.270 nan 0.000 0.597 99 Q N -0.209 119.612 119.800 0.036 0.000 2.978 99 Q HA 0.147 4.487 4.340 -0.000 0.000 0.207 99 Q C -2.915 173.167 176.000 0.136 0.000 1.007 99 Q CA -1.144 54.713 55.803 0.089 0.000 1.100 99 Q CB 1.608 30.416 28.738 0.117 0.000 1.971 99 Q HN 0.251 nan 8.270 nan 0.000 0.536 100 P HA 0.198 nan 4.420 nan 0.000 0.274 100 P C -0.637 176.631 177.300 -0.054 0.000 1.231 100 P CA -0.094 62.936 63.100 -0.117 0.000 0.790 100 P CB 1.084 32.730 31.700 -0.089 0.000 0.951 101 S N 0.234 115.836 115.700 -0.163 0.000 2.650 101 S HA 0.061 4.531 4.470 -0.000 0.000 0.251 101 S C 0.004 174.594 174.600 -0.017 0.000 1.325 101 S CA -0.063 58.036 58.200 -0.168 0.000 0.967 101 S CB -0.317 62.804 63.200 -0.131 0.000 1.000 101 S HN 0.334 nan 8.310 nan 0.000 0.584 102 Y N 1.696 121.988 120.300 -0.013 0.000 2.573 102 Y HA 0.196 4.746 4.550 -0.000 0.000 0.346 102 Y C 0.883 176.668 175.900 -0.191 0.000 1.198 102 Y CA 0.050 58.033 58.100 -0.196 0.000 1.627 102 Y CB -0.242 38.055 38.460 -0.273 0.000 1.457 102 Y HN 0.448 nan 8.280 nan 0.000 0.483 103 H N 1.818 120.963 119.070 0.126 0.000 3.064 103 H HA 0.127 4.683 4.556 -0.000 0.000 0.352 103 H C -0.294 175.104 175.328 0.116 0.000 1.260 103 H CA -1.201 54.910 56.048 0.105 0.000 1.160 103 H CB 1.461 31.291 29.762 0.114 0.000 1.879 103 H HN 0.380 nan 8.280 nan 0.000 0.544 104 M N 2.792 122.562 119.600 0.282 0.000 2.329 104 M HA -0.276 4.204 4.480 -0.000 0.000 0.558 104 M C 0.143 176.646 176.300 0.338 0.000 1.312 104 M CA 0.982 56.432 55.300 0.250 0.000 0.699 104 M CB -1.214 31.519 32.600 0.222 0.000 1.790 104 M HN 0.811 nan 8.290 nan 0.000 0.542 105 Y N 0.467 120.914 120.300 0.244 0.000 4.808 105 Y HA -0.437 4.113 4.550 -0.000 0.000 0.212 105 Y C 1.782 177.879 175.900 0.329 0.000 1.003 105 Y CA 1.829 60.135 58.100 0.345 0.000 1.871 105 Y CB -1.677 36.935 38.460 0.253 0.000 1.610 105 Y HN 0.809 nan 8.280 nan 0.000 0.556 106 S N -2.874 113.067 115.700 0.401 0.000 2.458 106 S HA -0.139 4.331 4.470 -0.000 0.000 0.223 106 S C 1.331 176.092 174.600 0.269 0.000 1.019 106 S CA 0.344 58.715 58.200 0.285 0.000 0.937 106 S CB -0.757 62.538 63.200 0.158 0.000 0.788 106 S HN 0.600 nan 8.310 nan 0.000 0.511 107 W N 1.425 122.740 121.300 0.025 0.000 2.848 107 W HA 0.173 4.833 4.660 0.000 0.000 0.241 107 W C 0.737 177.190 176.519 -0.110 0.000 1.289 107 W CA -0.155 57.129 57.345 -0.102 0.000 1.396 107 W CB -0.516 28.835 29.460 -0.182 0.000 1.138 107 W HN 0.330 nan 8.180 nan 0.000 0.677 108 W N -0.107 121.259 121.300 0.109 0.000 2.630 108 W HA 0.107 4.767 4.660 0.000 0.000 0.271 108 W C 1.240 177.685 176.519 -0.124 0.000 1.244 108 W CA 0.455 57.759 57.345 -0.068 0.000 1.353 108 W CB -0.509 29.051 29.460 0.166 0.000 1.080 108 W HN -0.309 nan 8.180 nan 0.000 0.594 109 V N 0.585 120.605 119.914 0.177 0.000 2.446 109 V HA 0.589 4.709 4.120 -0.000 0.000 0.276 109 V C 0.767 176.869 176.094 0.014 0.000 1.030 109 V CA -0.859 61.500 62.300 0.097 0.000 1.033 109 V CB -0.161 31.726 31.823 0.107 0.000 0.993 109 V HN 0.142 nan 8.190 nan 0.000 0.477 110 A N 6.470 129.285 122.820 -0.009 0.000 3.302 110 A HA 0.098 4.418 4.320 -0.000 0.000 0.260 110 A C 0.960 178.561 177.584 0.029 0.000 0.660 110 A CA 0.860 52.870 52.037 -0.044 0.000 1.408 110 A CB -0.544 18.455 19.000 -0.002 0.000 0.914 110 A HN 1.014 nan 8.150 nan 0.000 0.507 111 L N 1.538 122.836 121.223 0.125 0.000 2.395 111 L HA 0.061 4.401 4.340 -0.000 0.000 0.268 111 L C 0.902 177.962 176.870 0.317 0.000 1.223 111 L CA 0.401 55.350 54.840 0.182 0.000 1.093 111 L CB -0.780 41.421 42.059 0.236 0.000 1.349 111 L HN 0.887 nan 8.230 nan 0.000 0.427 112 D N 1.095 121.620 120.400 0.208 0.000 2.309 112 D HA -0.268 4.372 4.640 -0.000 0.000 0.212 112 D C 0.102 176.688 176.300 0.477 0.000 0.968 112 D CA 1.252 55.412 54.000 0.266 0.000 0.882 112 D CB 0.119 41.023 40.800 0.173 0.000 0.918 112 D HN 0.313 nan 8.370 nan 0.000 0.503 113 Y N -0.275 120.091 120.300 0.110 0.000 2.544 113 Y HA 0.252 4.802 4.550 -0.000 0.000 0.347 113 Y C -0.790 175.209 175.900 0.165 0.000 1.089 113 Y CA -1.719 56.443 58.100 0.104 0.000 1.230 113 Y CB -0.253 38.187 38.460 -0.034 0.000 1.101 113 Y HN -0.198 nan 8.280 nan 0.000 0.641 114 W N 1.117 122.405 121.300 -0.019 0.000 2.123 114 W HA 0.418 5.078 4.660 0.000 0.000 0.351 114 W C 1.172 177.689 176.519 -0.004 0.000 1.292 114 W CA 0.600 57.932 57.345 -0.022 0.000 1.263 114 W CB 0.385 29.786 29.460 -0.097 0.000 1.165 114 W HN 0.501 nan 8.180 nan 0.000 0.590 115 G N 0.323 109.273 108.800 0.251 0.000 2.666 115 G HA2 0.175 4.135 3.960 -0.000 0.000 0.207 115 G HA3 0.175 4.135 3.960 -0.000 0.000 0.207 115 G C 0.151 175.213 174.900 0.270 0.000 1.481 115 G CA -0.151 45.074 45.100 0.208 0.000 1.071 115 G HN 0.382 nan 8.290 nan 0.000 0.572 116 Q N -0.502 119.469 119.800 0.285 0.000 2.164 116 Q HA 0.249 4.589 4.340 -0.000 0.000 0.226 116 Q C 0.912 177.144 176.000 0.386 0.000 0.813 116 Q CA 0.409 56.400 55.803 0.312 0.000 0.978 116 Q CB 0.909 29.749 28.738 0.170 0.000 1.149 116 Q HN 1.091 nan 8.270 nan 0.000 0.489 117 G N 1.598 110.628 108.800 0.382 0.000 2.967 117 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.684 117 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.684 117 G C -0.185 174.740 174.900 0.042 0.000 1.596 117 G CA 0.350 45.529 45.100 0.132 0.000 1.102 117 G HN 0.151 nan 8.290 nan 0.000 0.596 118 T N 0.594 115.171 114.554 0.037 0.000 2.919 118 T HA 0.714 5.064 4.350 -0.000 0.000 0.282 118 T C 0.205 174.901 174.700 -0.006 0.000 1.020 118 T CA -0.428 61.680 62.100 0.012 0.000 0.994 118 T CB 1.947 70.822 68.868 0.011 0.000 1.180 118 T HN 1.149 nan 8.240 nan 0.000 0.566 119 L N 1.732 122.948 121.223 -0.013 0.000 2.417 119 L HA 0.519 4.859 4.340 -0.000 0.000 0.259 119 L C -1.191 175.685 176.870 0.010 0.000 1.023 119 L CA -0.702 54.144 54.840 0.010 0.000 0.901 119 L CB 0.539 42.585 42.059 -0.021 0.000 1.227 119 L HN 0.375 nan 8.230 nan 0.000 0.454 120 V N 2.725 122.672 119.914 0.055 0.000 2.479 120 V HA 0.169 4.289 4.120 -0.000 0.000 0.281 120 V C 0.793 176.920 176.094 0.056 0.000 1.031 120 V CA 0.211 62.495 62.300 -0.027 0.000 1.038 120 V CB 1.030 32.744 31.823 -0.182 0.000 0.981 120 V HN 0.771 nan 8.190 nan 0.000 0.478 121 T N 5.068 119.631 114.554 0.015 0.000 3.150 121 T HA 0.313 4.663 4.350 -0.000 0.000 0.383 121 T C -0.575 174.159 174.700 0.056 0.000 1.313 121 T CA -0.401 61.729 62.100 0.050 0.000 1.235 121 T CB 0.789 69.671 68.868 0.025 0.000 1.088 121 T HN 0.548 nan 8.240 nan 0.000 0.556 122 V N 4.305 124.263 119.914 0.075 0.000 2.811 122 V HA 0.771 4.891 4.120 -0.000 0.000 0.302 122 V C -0.151 176.013 176.094 0.115 0.000 1.063 122 V CA 1.037 63.381 62.300 0.074 0.000 1.088 122 V CB 1.096 32.961 31.823 0.070 0.000 0.982 122 V HN 1.177 nan 8.190 nan 0.000 0.485 123 S N 2.937 118.707 115.700 0.116 0.000 2.715 123 S HA 0.194 4.664 4.470 -0.000 0.000 0.290 123 S C 0.301 174.973 174.600 0.120 0.000 1.008 123 S CA 0.011 58.299 58.200 0.147 0.000 0.850 123 S CB 0.744 64.114 63.200 0.283 0.000 1.059 123 S HN 1.816 nan 8.310 nan 0.000 0.455 124 S N 2.033 117.781 115.700 0.080 0.000 2.528 124 S HA 0.442 4.912 4.470 -0.000 0.000 0.219 124 S C 0.954 175.587 174.600 0.056 0.000 0.985 124 S CA 0.317 58.549 58.200 0.054 0.000 0.914 124 S CB -0.251 62.964 63.200 0.025 0.000 0.776 124 S HN 1.553 nan 8.310 nan 0.000 0.526 125 A N 2.671 125.527 122.820 0.060 0.000 2.409 125 A HA 0.589 4.909 4.320 -0.000 0.000 0.267 125 A C 0.655 178.392 177.584 0.254 0.000 1.127 125 A CA -0.425 51.596 52.037 -0.026 0.000 0.795 125 A CB 0.093 18.880 19.000 -0.355 0.000 1.061 125 A HN 0.576 nan 8.150 nan 0.000 0.502 126 S N 1.947 117.758 115.700 0.185 0.000 2.672 126 S HA 0.601 5.071 4.470 -0.000 0.000 0.276 126 S C 0.421 175.288 174.600 0.445 0.000 1.207 126 S CA -0.028 58.344 58.200 0.287 0.000 1.002 126 S CB 0.663 63.941 63.200 0.129 0.000 0.998 126 S HN 1.156 nan 8.310 nan 0.000 0.542 127 T N -0.131 114.597 114.554 0.291 0.000 2.930 127 T HA 0.441 4.791 4.350 -0.000 0.000 0.306 127 T C -0.431 174.370 174.700 0.169 0.000 1.045 127 T CA -0.468 61.767 62.100 0.225 0.000 1.134 127 T CB -0.155 68.762 68.868 0.081 0.000 0.961 127 T HN 0.737 nan 8.240 nan 0.000 0.545 128 K N 0.639 121.127 120.400 0.147 0.000 2.556 128 K HA 0.578 4.898 4.320 -0.000 0.000 0.274 128 K C 0.212 176.780 176.600 -0.053 0.000 0.966 128 K CA -1.063 55.257 56.287 0.054 0.000 0.865 128 K CB 2.320 34.861 32.500 0.069 0.000 1.444 128 K HN 0.826 nan 8.250 nan 0.000 0.433 129 G N 1.204 109.958 108.800 -0.077 0.000 2.580 129 G HA2 0.419 4.379 3.960 -0.000 0.000 0.278 129 G HA3 0.419 4.379 3.960 -0.000 0.000 0.278 129 G C -2.269 172.578 174.900 -0.088 0.000 1.212 129 G CA -0.766 44.241 45.100 -0.155 0.000 0.939 129 G HN 0.297 nan 8.290 nan 0.000 0.513 130 P HA 0.436 nan 4.420 nan 0.000 0.315 130 P C -0.531 176.724 177.300 -0.076 0.000 1.370 130 P CA -0.244 62.861 63.100 0.009 0.000 0.854 130 P CB 1.260 33.012 31.700 0.086 0.000 2.140 131 S N -2.083 113.506 115.700 -0.186 0.000 2.606 131 S HA 0.286 4.756 4.470 -0.000 0.000 0.290 131 S C -1.247 172.966 174.600 -0.645 0.000 1.103 131 S CA -0.562 57.364 58.200 -0.456 0.000 0.870 131 S CB 1.035 63.863 63.200 -0.620 0.000 1.077 131 S HN 0.136 nan 8.310 nan 0.000 0.448 132 V N 3.362 122.893 119.914 -0.638 0.000 2.289 132 V HA 0.514 4.634 4.120 -0.000 0.000 0.272 132 V C -1.244 174.646 176.094 -0.340 0.000 1.026 132 V CA -0.414 61.633 62.300 -0.422 0.000 0.807 132 V CB -0.352 31.355 31.823 -0.193 0.000 1.044 132 V HN 0.718 nan 8.190 nan 0.000 0.443 133 F N 5.698 125.680 119.950 0.053 0.000 2.399 133 F HA 0.706 5.233 4.527 -0.000 0.000 0.328 133 F C -1.714 174.129 175.800 0.073 0.000 1.084 133 F CA -3.030 55.002 58.000 0.055 0.000 1.053 133 F CB 0.854 39.885 39.000 0.052 0.000 1.209 133 F HN 0.235 nan 8.300 nan 0.000 0.502 134 P HA 0.366 nan 4.420 nan 0.000 0.281 134 P C -0.995 176.421 177.300 0.194 0.000 1.264 134 P CA -0.395 62.829 63.100 0.206 0.000 0.824 134 P CB 1.871 33.673 31.700 0.170 0.000 1.092 135 L N 0.909 122.244 121.223 0.187 0.000 2.502 135 L HA 0.367 4.707 4.340 -0.000 0.000 0.247 135 L C 0.595 177.538 176.870 0.121 0.000 1.180 135 L CA -0.947 53.982 54.840 0.148 0.000 0.956 135 L CB 0.662 42.816 42.059 0.159 0.000 1.282 135 L HN 0.405 nan 8.230 nan 0.000 0.470 136 A N 3.976 126.858 122.820 0.104 0.000 2.572 136 A HA 0.207 4.527 4.320 -0.000 0.000 0.256 136 A C -1.765 175.859 177.584 0.067 0.000 1.041 136 A CA -0.388 51.701 52.037 0.086 0.000 0.790 136 A CB -0.703 18.339 19.000 0.070 0.000 0.947 136 A HN 0.391 nan 8.150 nan 0.000 0.518 137 P HA 0.470 nan 4.420 nan 0.000 0.277 137 P C -0.188 177.135 177.300 0.038 0.000 1.276 137 P CA 0.161 63.286 63.100 0.042 0.000 0.788 137 P CB 1.093 32.816 31.700 0.037 0.000 1.114 138 S N -2.020 113.696 115.700 0.028 0.000 2.663 138 S HA 0.594 5.064 4.470 -0.000 0.000 0.264 138 S C -0.901 173.710 174.600 0.018 0.000 1.112 138 S CA -0.582 57.633 58.200 0.025 0.000 0.823 138 S CB 0.457 63.672 63.200 0.024 0.000 1.111 138 S HN 0.817 nan 8.310 nan 0.000 0.476 146 T N -2.075 112.475 114.554 -0.006 0.000 3.355 146 T HA 0.783 5.133 4.350 -0.000 0.000 0.324 146 T C -0.579 174.111 174.700 -0.018 0.000 0.932 146 T CA 0.076 62.166 62.100 -0.017 0.000 1.032 146 T CB 1.616 70.477 68.868 -0.012 0.000 1.027 146 T HN 1.398 nan 8.240 nan 0.000 0.456 147 A N 2.267 125.066 122.820 -0.035 0.000 2.515 147 A HA 1.009 5.329 4.320 -0.000 0.000 0.298 147 A C -0.510 177.030 177.584 -0.073 0.000 1.059 147 A CA -0.871 51.146 52.037 -0.034 0.000 0.698 147 A CB 1.596 20.587 19.000 -0.014 0.000 1.289 147 A HN 1.610 nan 8.150 nan 0.000 0.404 148 A N 1.575 124.362 122.820 -0.055 0.000 2.318 148 A HA 0.805 5.125 4.320 -0.000 0.000 0.324 148 A C -0.349 177.193 177.584 -0.070 0.000 1.170 148 A CA -0.412 51.579 52.037 -0.077 0.000 0.810 148 A CB 0.317 19.304 19.000 -0.021 0.000 1.198 148 A HN 1.950 nan 8.150 nan 0.000 0.484 149 L N 0.082 121.220 121.223 -0.141 0.000 2.403 149 L HA 1.096 5.436 4.340 -0.000 0.000 0.253 149 L C -0.069 176.739 176.870 -0.102 0.000 1.045 149 L CA -0.639 54.149 54.840 -0.087 0.000 0.845 149 L CB 1.986 43.988 42.059 -0.095 0.000 1.447 149 L HN 1.249 nan 8.230 nan 0.000 0.411 150 G N -0.802 108.070 108.800 0.120 0.000 2.322 150 G HA2 0.457 4.417 3.960 -0.000 0.000 0.295 150 G HA3 0.457 4.417 3.960 -0.000 0.000 0.295 150 G C -1.604 173.591 174.900 0.492 0.000 1.369 150 G CA -0.290 45.052 45.100 0.403 0.000 0.821 150 G HN 0.879 nan 8.290 nan 0.000 0.536 151 c N -1.457 117.442 118.600 0.498 0.000 2.651 151 c HA 0.905 5.475 4.570 -0.000 0.000 0.416 151 c C -0.069 174.153 174.090 0.220 0.000 1.818 151 c CA -0.272 56.209 56.329 0.252 0.000 1.790 151 c CB 1.237 43.785 42.510 0.062 0.000 2.048 151 c HN 0.912 nan 8.230 nan 0.000 0.470 152 L N 0.926 122.241 121.223 0.154 0.000 2.420 152 L HA 0.383 4.723 4.340 -0.000 0.000 0.260 152 L C -0.848 176.078 176.870 0.094 0.000 1.508 152 L CA 0.104 55.042 54.840 0.164 0.000 0.835 152 L CB 0.541 42.737 42.059 0.229 0.000 1.018 152 L HN 0.487 nan 8.230 nan 0.000 0.520 153 V N 2.175 122.154 119.914 0.108 0.000 2.442 153 V HA 0.080 4.200 4.120 -0.000 0.000 0.272 153 V C 0.493 176.703 176.094 0.193 0.000 0.989 153 V CA 0.311 62.692 62.300 0.136 0.000 1.123 153 V CB -0.223 31.740 31.823 0.233 0.000 1.008 153 V HN 0.638 nan 8.190 nan 0.000 0.469 154 K N 3.993 124.449 120.400 0.093 0.000 2.371 154 K HA 0.395 4.715 4.320 -0.000 0.000 0.251 154 K C -0.816 175.820 176.600 0.060 0.000 0.934 154 K CA -0.665 55.670 56.287 0.081 0.000 0.798 154 K CB 1.348 33.938 32.500 0.150 0.000 1.204 154 K HN 0.696 nan 8.250 nan 0.000 0.427 155 D N 2.864 123.260 120.400 -0.008 0.000 3.061 155 D HA -0.188 4.452 4.640 -0.000 0.000 0.252 155 D C -1.275 175.062 176.300 0.063 0.000 1.080 155 D CA 1.268 55.266 54.000 -0.002 0.000 0.871 155 D CB -1.296 39.531 40.800 0.045 0.000 1.018 155 D HN 0.592 nan 8.370 nan 0.000 0.425 156 Y N -1.473 118.853 120.300 0.044 0.000 2.677 156 Y HA 0.824 5.374 4.550 -0.000 0.000 0.334 156 Y C -1.258 174.750 175.900 0.179 0.000 1.154 156 Y CA -1.558 56.551 58.100 0.015 0.000 1.070 156 Y CB 1.908 40.334 38.460 -0.058 0.000 1.294 156 Y HN -0.014 nan 8.280 nan 0.000 0.475 157 F N 2.238 122.422 119.950 0.389 0.000 2.686 157 F HA 0.569 5.096 4.527 -0.000 0.000 0.315 157 F C -3.269 172.731 175.800 0.332 0.000 1.088 157 F CA -1.606 56.580 58.000 0.310 0.000 1.034 157 F CB 2.055 41.035 39.000 -0.032 0.000 1.280 157 F HN 0.451 nan 8.300 nan 0.000 0.463 158 P HA 0.284 nan 4.420 nan 0.000 0.304 158 P C -0.881 176.549 177.300 0.218 0.000 1.310 158 P CA -0.265 62.493 63.100 -0.570 0.000 0.796 158 P CB 1.291 32.357 31.700 -1.056 0.000 1.297 159 E N 0.466 120.939 120.200 0.455 0.000 2.438 159 E HA 0.147 4.497 4.350 -0.000 0.000 0.261 159 E C -1.778 174.782 176.600 -0.067 0.000 1.103 159 E CA -0.629 55.901 56.400 0.217 0.000 0.959 159 E CB -0.408 29.311 29.700 0.032 0.000 0.958 159 E HN 0.430 nan 8.360 nan 0.000 0.447 160 P HA 0.387 nan 4.420 nan 0.000 0.293 160 P C -1.180 175.931 177.300 -0.315 0.000 1.303 160 P CA -0.666 62.350 63.100 -0.139 0.000 0.972 160 P CB 1.740 33.384 31.700 -0.093 0.000 1.377 161 V N -2.777 117.010 119.914 -0.211 0.000 2.709 161 V HA 0.800 4.920 4.120 -0.000 0.000 0.308 161 V C -0.409 175.621 176.094 -0.106 0.000 1.062 161 V CA -0.596 61.559 62.300 -0.242 0.000 0.901 161 V CB 1.222 32.852 31.823 -0.322 0.000 1.003 161 V HN 0.778 nan 8.190 nan 0.000 0.425 162 T N 1.281 115.773 114.554 -0.104 0.000 2.895 162 T HA 0.851 5.201 4.350 -0.000 0.000 0.283 162 T C -0.615 174.040 174.700 -0.074 0.000 1.014 162 T CA -0.751 61.309 62.100 -0.066 0.000 1.037 162 T CB 1.634 70.463 68.868 -0.065 0.000 1.006 162 T HN 1.199 nan 8.240 nan 0.000 0.468 163 V N 2.744 122.620 119.914 -0.063 0.000 2.612 163 V HA 0.639 4.759 4.120 -0.000 0.000 0.301 163 V C -0.185 175.833 176.094 -0.126 0.000 1.059 163 V CA -0.848 61.376 62.300 -0.126 0.000 0.886 163 V CB 1.695 33.448 31.823 -0.117 0.000 1.007 163 V HN 1.283 nan 8.190 nan 0.000 0.426 164 S N 2.588 118.173 115.700 -0.192 0.000 2.600 164 S HA 0.827 5.297 4.470 -0.000 0.000 0.300 164 S C -1.523 172.927 174.600 -0.249 0.000 1.087 164 S CA -0.801 57.339 58.200 -0.100 0.000 0.965 164 S CB 1.790 64.970 63.200 -0.032 0.000 1.089 164 S HN 0.512 nan 8.310 nan 0.000 0.496 165 W N 1.359 122.664 121.300 0.007 0.000 2.429 165 W HA 0.536 5.196 4.660 -0.000 0.000 0.314 165 W C 0.333 176.879 176.519 0.045 0.000 1.062 165 W CA -0.352 57.010 57.345 0.028 0.000 1.211 165 W CB 0.419 29.890 29.460 0.019 0.000 1.305 165 W HN 0.824 nan 8.180 nan 0.000 0.476 166 N N 2.040 120.868 118.700 0.213 0.000 2.725 166 N HA -0.267 4.473 4.740 -0.000 0.000 0.249 166 N C 0.433 175.994 175.510 0.085 0.000 1.103 166 N CA 1.662 54.803 53.050 0.151 0.000 0.707 166 N CB -1.516 37.090 38.487 0.199 0.000 1.043 166 N HN 0.597 nan 8.380 nan 0.000 0.553 167 S N -3.676 112.051 115.700 0.045 0.000 3.127 167 S HA -0.204 4.266 4.470 -0.000 0.000 0.281 167 S C 1.206 175.829 174.600 0.038 0.000 1.293 167 S CA 2.168 60.381 58.200 0.022 0.000 1.156 167 S CB -1.422 61.788 63.200 0.016 0.000 1.389 167 S HN 1.545 nan 8.310 nan 0.000 0.672 168 G N -0.914 107.929 108.800 0.071 0.000 2.370 168 G HA2 0.218 4.178 3.960 -0.000 0.000 0.174 168 G HA3 0.218 4.178 3.960 -0.000 0.000 0.174 168 G C 0.688 175.635 174.900 0.078 0.000 1.002 168 G CA 0.930 46.071 45.100 0.068 0.000 0.730 168 G HN 1.279 nan 8.290 nan 0.000 0.497 169 A N 0.119 122.999 122.820 0.099 0.000 1.832 169 A HA 0.451 4.771 4.320 -0.000 0.000 0.214 169 A C 1.333 178.982 177.584 0.108 0.000 1.200 169 A CA 1.332 53.427 52.037 0.097 0.000 0.610 169 A CB -0.289 18.777 19.000 0.110 0.000 0.842 169 A HN 1.000 nan 8.150 nan 0.000 0.444 170 L N 1.320 122.640 121.223 0.161 0.000 2.325 170 L HA 0.266 4.606 4.340 -0.000 0.000 0.284 170 L C 1.096 178.016 176.870 0.083 0.000 1.089 170 L CA 0.646 55.551 54.840 0.110 0.000 0.836 170 L CB 1.040 43.164 42.059 0.109 0.000 1.184 170 L HN 0.611 nan 8.230 nan 0.000 0.444 171 T N -1.209 113.356 114.554 0.019 0.000 3.029 171 T HA 0.073 4.423 4.350 -0.000 0.000 0.256 171 T C 0.718 175.386 174.700 -0.052 0.000 0.914 171 T CA 0.008 62.113 62.100 0.008 0.000 0.880 171 T CB 0.296 69.177 68.868 0.021 0.000 1.246 171 T HN 0.406 nan 8.240 nan 0.000 0.523 172 S N 0.718 116.378 115.700 -0.067 0.000 2.565 172 S HA 0.507 4.977 4.470 -0.000 0.000 0.274 172 S C 1.119 175.620 174.600 -0.165 0.000 1.309 172 S CA 0.566 58.710 58.200 -0.093 0.000 1.043 172 S CB -0.060 63.103 63.200 -0.062 0.000 0.939 172 S HN 1.505 nan 8.310 nan 0.000 0.504 173 G N 2.662 111.343 108.800 -0.198 0.000 2.370 173 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.293 173 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.293 173 G C -0.393 174.236 174.900 -0.452 0.000 0.992 173 G CA 0.298 45.216 45.100 -0.303 0.000 1.247 173 G HN 1.106 nan 8.290 nan 0.000 0.505 174 V N 2.284 121.880 119.914 -0.530 0.000 2.623 174 V HA 0.527 4.647 4.120 -0.000 0.000 0.304 174 V C -0.499 175.272 176.094 -0.538 0.000 1.054 174 V CA -1.291 60.715 62.300 -0.490 0.000 0.882 174 V CB 2.077 33.742 31.823 -0.262 0.000 1.002 174 V HN 0.480 nan 8.190 nan 0.000 0.424 175 H N 2.114 121.058 119.070 -0.210 0.000 2.786 175 H HA 0.401 4.957 4.556 -0.000 0.000 0.284 175 H C -0.330 174.739 175.328 -0.432 0.000 1.104 175 H CA -0.479 55.345 56.048 -0.373 0.000 1.339 175 H CB 1.650 31.102 29.762 -0.517 0.000 1.427 175 H HN 0.559 nan 8.280 nan 0.000 0.497 176 T N 5.024 119.486 114.554 -0.155 0.000 2.747 176 T HA 0.215 4.565 4.350 -0.000 0.000 0.301 176 T C 0.578 175.206 174.700 -0.120 0.000 0.952 176 T CA -0.423 61.661 62.100 -0.028 0.000 0.983 176 T CB -0.330 68.585 68.868 0.079 0.000 0.930 176 T HN 0.179 nan 8.240 nan 0.000 0.494 177 F N 3.928 123.954 119.950 0.127 0.000 2.459 177 F HA 0.294 4.821 4.527 -0.000 0.000 0.346 177 F C -1.679 174.166 175.800 0.076 0.000 1.128 177 F CA -2.341 55.711 58.000 0.088 0.000 1.268 177 F CB 0.001 39.046 39.000 0.075 0.000 1.161 177 F HN 0.316 nan 8.300 nan 0.000 0.583 178 P HA 0.130 nan 4.420 nan 0.000 0.270 178 P C -0.728 176.645 177.300 0.122 0.000 1.242 178 P CA -0.129 63.053 63.100 0.136 0.000 0.768 178 P CB 0.412 32.173 31.700 0.101 0.000 0.820 179 A N 3.798 126.674 122.820 0.094 0.000 2.586 179 A HA 0.167 4.487 4.320 -0.000 0.000 0.231 179 A C 0.152 177.747 177.584 0.019 0.000 1.055 179 A CA 0.290 52.364 52.037 0.062 0.000 0.756 179 A CB -0.042 18.978 19.000 0.035 0.000 0.988 179 A HN 0.452 nan 8.150 nan 0.000 0.509 180 V N 4.702 124.646 119.914 0.049 0.000 2.531 180 V HA 0.490 4.610 4.120 -0.000 0.000 0.301 180 V C -0.157 176.015 176.094 0.130 0.000 1.034 180 V CA -0.882 61.456 62.300 0.063 0.000 0.865 180 V CB 1.403 33.254 31.823 0.046 0.000 0.995 180 V HN 0.957 nan 8.190 nan 0.000 0.424 181 L N 6.739 128.089 121.223 0.211 0.000 2.513 181 L HA 0.283 4.623 4.340 -0.000 0.000 0.272 181 L C 0.519 177.448 176.870 0.098 0.000 1.187 181 L CA 0.501 55.515 54.840 0.289 0.000 0.895 181 L CB 0.530 42.787 42.059 0.329 0.000 1.147 181 L HN 0.740 nan 8.230 nan 0.000 0.483 182 Q N 2.193 122.011 119.800 0.030 0.000 2.312 182 Q HA 0.127 4.467 4.340 -0.000 0.000 0.236 182 Q C 1.068 177.045 176.000 -0.038 0.000 0.965 182 Q CA 0.139 55.934 55.803 -0.012 0.000 0.894 182 Q CB 1.294 30.013 28.738 -0.033 0.000 1.225 182 Q HN 0.835 nan 8.270 nan 0.000 0.478 183 S N -0.832 114.850 115.700 -0.030 0.000 2.723 183 S HA -0.091 4.379 4.470 -0.000 0.000 0.231 183 S C 1.250 175.815 174.600 -0.058 0.000 0.967 183 S CA 0.744 58.922 58.200 -0.038 0.000 0.958 183 S CB -0.248 62.937 63.200 -0.025 0.000 0.778 183 S HN 0.613 nan 8.310 nan 0.000 0.537 184 S N -0.181 115.472 115.700 -0.078 0.000 2.497 184 S HA 0.542 5.012 4.470 -0.000 0.000 0.221 184 S C 1.543 176.053 174.600 -0.150 0.000 1.037 184 S CA 0.346 58.490 58.200 -0.094 0.000 0.920 184 S CB -0.083 63.070 63.200 -0.078 0.000 0.800 184 S HN 1.284 nan 8.310 nan 0.000 0.505 185 G N 0.297 108.976 108.800 -0.201 0.000 2.205 185 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.180 185 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.180 185 G C -0.471 174.123 174.900 -0.510 0.000 1.004 185 G CA -0.114 44.786 45.100 -0.335 0.000 0.670 185 G HN 0.372 nan 8.290 nan 0.000 0.496 186 L N -0.041 120.963 121.223 -0.364 0.000 2.301 186 L HA 0.870 5.210 4.340 -0.000 0.000 0.264 186 L C 0.330 176.978 176.870 -0.370 0.000 1.016 186 L CA -1.727 52.892 54.840 -0.368 0.000 0.821 186 L CB 0.625 42.582 42.059 -0.172 0.000 1.346 186 L HN 0.057 nan 8.230 nan 0.000 0.429 187 Y N -0.682 119.496 120.300 -0.202 0.000 2.436 187 Y HA 0.782 5.332 4.550 -0.000 0.000 0.336 187 Y C 0.663 176.195 175.900 -0.614 0.000 1.318 187 Y CA -1.005 56.863 58.100 -0.386 0.000 1.493 187 Y CB 1.262 39.478 38.460 -0.406 0.000 1.547 187 Y HN 0.568 nan 8.280 nan 0.000 0.549 188 S N 0.106 115.646 115.700 -0.267 0.000 2.622 188 S HA 0.749 5.219 4.470 -0.000 0.000 0.275 188 S C -2.187 172.427 174.600 0.024 0.000 1.112 188 S CA -0.699 57.408 58.200 -0.155 0.000 0.837 188 S CB 0.358 63.531 63.200 -0.045 0.000 1.082 188 S HN 0.987 nan 8.310 nan 0.000 0.456 189 L N 0.369 121.663 121.223 0.119 0.000 2.789 189 L HA 0.742 5.082 4.340 -0.000 0.000 0.254 189 L C -0.884 176.114 176.870 0.213 0.000 0.952 189 L CA -0.847 54.097 54.840 0.173 0.000 0.942 189 L CB 1.222 43.409 42.059 0.213 0.000 1.502 189 L HN 0.748 nan 8.230 nan 0.000 0.425 190 S N 0.669 116.516 115.700 0.245 0.000 2.608 190 S HA 0.734 5.204 4.470 -0.000 0.000 0.291 190 S C -0.238 174.601 174.600 0.398 0.000 1.146 190 S CA -0.401 57.971 58.200 0.285 0.000 1.043 190 S CB 1.779 65.121 63.200 0.237 0.000 1.037 190 S HN 0.861 nan 8.310 nan 0.000 0.520 191 S N 1.836 117.766 115.700 0.383 0.000 2.653 191 S HA 0.498 4.968 4.470 -0.000 0.000 0.272 191 S C -0.254 174.634 174.600 0.481 0.000 1.221 191 S CA -0.658 57.795 58.200 0.422 0.000 1.149 191 S CB -0.516 62.932 63.200 0.414 0.000 1.029 191 S HN 1.134 nan 8.310 nan 0.000 0.481 192 V N 2.984 123.096 119.914 0.330 0.000 2.997 192 V HA 0.979 5.099 4.120 -0.000 0.000 0.311 192 V C -0.032 175.980 176.094 -0.135 0.000 1.066 192 V CA -0.475 61.917 62.300 0.153 0.000 1.039 192 V CB 1.507 33.499 31.823 0.282 0.000 1.081 192 V HN 0.658 nan 8.190 nan 0.000 0.467 193 V N 1.960 121.688 119.914 -0.310 0.000 3.023 193 V HA 0.680 4.800 4.120 -0.000 0.000 0.294 193 V C -0.315 175.549 176.094 -0.382 0.000 1.324 193 V CA 0.406 62.416 62.300 -0.484 0.000 0.979 193 V CB 2.537 33.806 31.823 -0.924 0.000 1.093 193 V HN 1.517 nan 8.190 nan 0.000 0.434 194 T N 3.433 117.800 114.554 -0.312 0.000 2.767 194 T HA 0.790 5.139 4.350 -0.000 0.000 0.284 194 T C -0.399 174.145 174.700 -0.260 0.000 0.973 194 T CA -0.160 61.807 62.100 -0.222 0.000 0.996 194 T CB 1.116 69.911 68.868 -0.122 0.000 0.927 194 T HN 1.725 nan 8.240 nan 0.000 0.456 195 V N -0.165 119.606 119.914 -0.239 0.000 2.962 195 V HA 0.826 4.946 4.120 -0.000 0.000 0.313 195 V C -2.973 173.092 176.094 -0.048 0.000 1.099 195 V CA -3.228 58.959 62.300 -0.189 0.000 0.971 195 V CB 2.075 33.670 31.823 -0.379 0.000 1.028 195 V HN 0.739 nan 8.190 nan 0.000 0.430 196 P HA 0.182 nan 4.420 nan 0.000 0.271 196 P C 0.803 178.136 177.300 0.055 0.000 1.233 196 P CA 0.300 63.417 63.100 0.028 0.000 0.764 196 P CB 1.436 33.155 31.700 0.032 0.000 0.825 197 S N 2.922 118.644 115.700 0.036 0.000 2.400 197 S HA -0.202 4.268 4.470 -0.000 0.000 0.234 197 S C 1.883 176.510 174.600 0.045 0.000 1.049 197 S CA 2.164 60.389 58.200 0.042 0.000 1.039 197 S CB -0.935 62.281 63.200 0.026 0.000 0.856 197 S HN 0.730 nan 8.310 nan 0.000 0.465 198 S N 1.363 117.084 115.700 0.035 0.000 2.528 198 S HA -0.057 4.413 4.470 -0.000 0.000 0.244 198 S C 1.310 175.927 174.600 0.028 0.000 0.982 198 S CA 0.918 59.134 58.200 0.027 0.000 0.953 198 S CB -0.448 62.764 63.200 0.020 0.000 0.754 198 S HN 0.616 nan 8.310 nan 0.000 0.529 199 S N -0.370 115.360 115.700 0.050 0.000 2.754 199 S HA 0.425 4.895 4.470 -0.000 0.000 0.247 199 S C 0.845 175.465 174.600 0.035 0.000 1.031 199 S CA -0.593 57.626 58.200 0.032 0.000 1.014 199 S CB -0.382 62.850 63.200 0.054 0.000 0.918 199 S HN 0.415 nan 8.310 nan 0.000 0.519 200 L N 0.744 122.006 121.223 0.065 0.000 2.492 200 L HA 0.294 4.634 4.340 -0.000 0.000 0.223 200 L C 2.095 178.980 176.870 0.025 0.000 1.132 200 L CA 1.040 55.928 54.840 0.081 0.000 0.850 200 L CB -0.068 42.043 42.059 0.087 0.000 0.966 200 L HN 0.625 nan 8.230 nan 0.000 0.454 201 G N -2.069 106.733 108.800 0.002 0.000 2.944 201 G HA2 0.044 4.004 3.960 -0.000 0.000 0.223 201 G HA3 0.044 4.004 3.960 -0.000 0.000 0.223 201 G C 1.117 175.999 174.900 -0.030 0.000 1.071 201 G CA 0.296 45.391 45.100 -0.008 0.000 0.806 201 G HN 0.119 nan 8.290 nan 0.000 0.538 202 T N 0.582 115.108 114.554 -0.047 0.000 3.246 202 T HA 0.155 4.505 4.350 -0.000 0.000 0.231 202 T C 0.805 175.438 174.700 -0.111 0.000 0.986 202 T CA 0.024 62.089 62.100 -0.060 0.000 1.340 202 T CB -0.045 68.796 68.868 -0.044 0.000 1.063 202 T HN -0.033 nan 8.240 nan 0.000 0.427 203 Q N 1.803 121.499 119.800 -0.174 0.000 2.392 203 Q HA 0.272 4.612 4.340 -0.000 0.000 0.262 203 Q C -0.081 175.641 176.000 -0.463 0.000 1.003 203 Q CA 0.405 56.023 55.803 -0.307 0.000 0.888 203 Q CB 0.691 29.199 28.738 -0.384 0.000 1.260 203 Q HN 0.292 nan 8.270 nan 0.000 0.435 204 T N 1.516 115.828 114.554 -0.405 0.000 2.867 204 T HA 0.512 4.862 4.350 -0.000 0.000 0.282 204 T C -1.384 173.098 174.700 -0.363 0.000 1.000 204 T CA -0.357 61.563 62.100 -0.301 0.000 1.042 204 T CB 0.251 69.056 68.868 -0.104 0.000 0.973 204 T HN 0.263 nan 8.240 nan 0.000 0.465 205 Y N 3.900 124.265 120.300 0.108 0.000 2.350 205 Y HA 0.674 5.224 4.550 -0.000 0.000 0.338 205 Y C 0.081 176.144 175.900 0.272 0.000 0.961 205 Y CA -1.410 56.803 58.100 0.188 0.000 1.100 205 Y CB 1.329 39.873 38.460 0.139 0.000 1.179 205 Y HN 0.494 nan 8.280 nan 0.000 0.454 206 I N 3.171 124.049 120.570 0.513 0.000 2.656 206 I HA 0.430 4.600 4.170 -0.000 0.000 0.292 206 I C -0.894 175.244 176.117 0.035 0.000 1.144 206 I CA -0.977 60.481 61.300 0.264 0.000 1.038 206 I CB 1.982 40.047 38.000 0.109 0.000 1.244 206 I HN 0.661 nan 8.210 nan 0.000 0.420 207 c N 2.645 120.920 118.600 -0.541 0.000 2.319 207 c HA 0.571 5.141 4.570 -0.000 0.000 0.335 207 c C -0.255 173.474 174.090 -0.602 0.000 1.274 207 c CA -0.657 54.871 56.329 -1.336 0.000 1.806 207 c CB -0.168 41.217 42.510 -1.875 0.000 2.329 207 c HN 0.821 nan 8.230 nan 0.000 0.524 208 N N 2.131 120.536 118.700 -0.492 0.000 2.426 208 N HA 0.575 5.315 4.740 -0.000 0.000 0.275 208 N C -0.791 174.570 175.510 -0.248 0.000 1.019 208 N CA -0.517 52.373 53.050 -0.266 0.000 0.941 208 N CB 1.775 40.160 38.487 -0.171 0.000 1.123 208 N HN 0.631 nan 8.380 nan 0.000 0.486 209 V N 2.070 121.875 119.914 -0.182 0.000 2.667 209 V HA 0.430 4.550 4.120 -0.000 0.000 0.308 209 V C -0.152 175.880 176.094 -0.104 0.000 1.048 209 V CA -0.791 61.423 62.300 -0.143 0.000 0.928 209 V CB 1.761 33.508 31.823 -0.127 0.000 1.004 209 V HN 0.790 nan 8.190 nan 0.000 0.444 210 N N 0.820 119.465 118.700 -0.093 0.000 2.747 210 N HA 0.172 4.912 4.740 -0.000 0.000 0.262 210 N C -1.191 174.268 175.510 -0.086 0.000 1.261 210 N CA -0.417 52.587 53.050 -0.077 0.000 0.809 210 N CB 0.487 38.926 38.487 -0.079 0.000 1.450 210 N HN 0.893 nan 8.380 nan 0.000 0.560 211 H N 5.037 124.002 119.070 -0.175 0.000 2.565 211 H HA 0.112 4.668 4.556 -0.000 0.000 0.231 211 H C 0.985 176.220 175.328 -0.155 0.000 1.692 211 H CA -0.346 55.566 56.048 -0.227 0.000 1.269 211 H CB 0.486 30.064 29.762 -0.308 0.000 1.615 211 H HN 0.564 nan 8.280 nan 0.000 0.554 212 K N 1.684 121.987 120.400 -0.161 0.000 2.107 212 K HA -0.148 4.172 4.320 -0.000 0.000 0.211 212 K C -1.240 175.314 176.600 -0.078 0.000 1.049 212 K CA 0.966 57.190 56.287 -0.106 0.000 0.927 212 K CB -1.985 30.440 32.500 -0.124 0.000 0.714 212 K HN 0.403 nan 8.250 nan 0.000 0.452 213 P HA -0.108 nan 4.420 nan 0.000 0.223 213 P C 0.687 178.044 177.300 0.095 0.000 1.140 213 P CA 1.866 64.911 63.100 -0.091 0.000 0.783 213 P CB -0.073 31.484 31.700 -0.238 0.000 0.759 214 S N -3.323 112.499 115.700 0.203 0.000 3.053 214 S HA 0.171 4.641 4.470 -0.000 0.000 0.255 214 S C 0.251 174.886 174.600 0.057 0.000 0.976 214 S CA -0.247 58.020 58.200 0.111 0.000 1.159 214 S CB -1.315 61.914 63.200 0.049 0.000 1.110 214 S HN 0.054 nan 8.310 nan 0.000 0.633 215 N N 1.195 119.923 118.700 0.047 0.000 2.614 215 N HA -0.168 4.572 4.740 -0.000 0.000 0.276 215 N C -1.238 174.274 175.510 0.003 0.000 1.119 215 N CA 1.368 54.425 53.050 0.011 0.000 0.742 215 N CB -1.475 37.011 38.487 -0.002 0.000 0.900 215 N HN 0.453 nan 8.380 nan 0.000 0.549 216 T N 3.265 117.824 114.554 0.008 0.000 3.068 216 T HA 0.191 4.541 4.350 -0.000 0.000 0.364 216 T C -0.467 174.215 174.700 -0.030 0.000 1.161 216 T CA -0.733 61.355 62.100 -0.020 0.000 1.155 216 T CB 0.776 69.616 68.868 -0.047 0.000 1.060 216 T HN 0.169 nan 8.240 nan 0.000 0.513 217 K N 2.715 123.094 120.400 -0.035 0.000 2.172 217 K HA 0.723 5.043 4.320 -0.000 0.000 0.276 217 K C -0.735 175.833 176.600 -0.052 0.000 1.013 217 K CA -0.459 55.801 56.287 -0.045 0.000 0.913 217 K CB 1.556 34.033 32.500 -0.039 0.000 1.055 217 K HN 0.346 nan 8.250 nan 0.000 0.461 218 V N 2.510 122.384 119.914 -0.067 0.000 3.012 218 V HA 0.335 4.455 4.120 -0.000 0.000 0.307 218 V C -1.210 174.833 176.094 -0.086 0.000 1.166 218 V CA -0.944 61.313 62.300 -0.073 0.000 0.974 218 V CB 2.536 34.307 31.823 -0.087 0.000 1.040 218 V HN 0.706 nan 8.190 nan 0.000 0.428 219 D N 2.623 122.980 120.400 -0.072 0.000 2.386 219 D HA 0.335 4.975 4.640 -0.000 0.000 0.247 219 D C -1.021 175.248 176.300 -0.052 0.000 1.336 219 D CA -0.539 53.416 54.000 -0.074 0.000 0.976 219 D CB 2.153 42.923 40.800 -0.049 0.000 1.257 219 D HN 0.358 nan 8.370 nan 0.000 0.570 220 K N 2.092 122.451 120.400 -0.068 0.000 2.293 220 K HA 0.262 4.582 4.320 -0.000 0.000 0.267 220 K C -0.215 176.399 176.600 0.023 0.000 1.010 220 K CA -0.662 55.613 56.287 -0.019 0.000 0.875 220 K CB 1.179 33.667 32.500 -0.021 0.000 1.106 220 K HN 0.110 nan 8.250 nan 0.000 0.450 221 K N 2.141 122.574 120.400 0.055 0.000 2.276 221 K HA 0.237 4.557 4.320 -0.000 0.000 0.259 221 K C -0.923 175.767 176.600 0.149 0.000 1.001 221 K CA -0.368 55.977 56.287 0.098 0.000 0.927 221 K CB 0.578 33.120 32.500 0.072 0.000 0.969 221 K HN 0.347 nan 8.250 nan 0.000 0.490 222 V N 3.924 123.962 119.914 0.208 0.000 2.385 222 V HA 0.273 4.393 4.120 -0.000 0.000 0.277 222 V C -0.890 175.324 176.094 0.200 0.000 1.012 222 V CA -0.780 61.667 62.300 0.244 0.000 0.832 222 V CB 1.102 33.156 31.823 0.386 0.000 1.028 222 V HN 0.719 nan 8.190 nan 0.000 0.436 223 E N 3.652 123.936 120.200 0.140 0.000 2.238 223 E HA 0.587 4.937 4.350 -0.000 0.000 0.267 223 E C -2.327 174.331 176.600 0.096 0.000 0.887 223 E CA -1.737 54.727 56.400 0.106 0.000 0.769 223 E CB 2.524 32.268 29.700 0.073 0.000 1.187 223 E HN 0.399 nan 8.360 nan 0.000 0.416 224 P HA 0.000 nan 4.420 nan 0.000 0.216 224 P CA 0.000 63.141 63.100 0.069 0.000 0.800 224 P CB 0.000 31.735 31.700 0.057 0.000 0.726