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 3gje_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLLESGGG LVQPGGSLRL ScAASGFTFS TYQMSWVRQA PGKGLEWVSG DATA SEQUENCE IVSSGGSTAY ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYcAGEL DATA SEQUENCE LPYYGMDVWG QGTTVTVSSA STKGPSVFPL APSSKSTSGG TAALGcLVKD DATA SEQUENCE YFPEPVTVSW NSGALTSGVH TFPAVLQSSG LYSLSSVVTV PSSSLGTQTY DATA SEQUENCE IcNVNHKPSN TKVDKKVEPK 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 0.000 176.636 176.600 0.059 0.000 1.382 1 E CA 0.000 56.422 56.400 0.037 0.000 0.976 1 E CB 0.000 29.719 29.700 0.032 0.000 0.812 2 V N 3.132 123.076 119.914 0.051 0.000 2.382 2 V HA 0.107 4.227 4.120 -0.000 0.000 0.250 2 V C -0.548 175.561 176.094 0.026 0.000 1.069 2 V CA 0.788 63.112 62.300 0.040 0.000 1.130 2 V CB -1.251 30.514 31.823 -0.097 0.000 1.165 2 V HN 0.262 nan 8.190 nan 0.000 0.483 3 Q N 4.640 124.503 119.800 0.105 0.000 2.433 3 Q HA 0.843 5.183 4.340 -0.000 0.000 0.279 3 Q C -1.197 174.878 176.000 0.126 0.000 1.105 3 Q CA -0.957 54.895 55.803 0.082 0.000 0.815 3 Q CB 2.800 31.572 28.738 0.056 0.000 1.403 3 Q HN 0.492 nan 8.270 nan 0.000 0.435 4 L N 1.658 122.927 121.223 0.076 0.000 2.376 4 L HA 0.431 4.770 4.340 -0.000 0.000 0.275 4 L C -1.386 175.498 176.870 0.023 0.000 0.987 4 L CA -0.801 54.067 54.840 0.045 0.000 0.828 4 L CB 1.612 43.686 42.059 0.025 0.000 1.249 4 L HN 0.400 nan 8.230 nan 0.000 0.409 5 L N 4.906 126.122 121.223 -0.011 0.000 2.301 5 L HA 0.402 4.742 4.340 -0.000 0.000 0.278 5 L C 0.014 176.880 176.870 -0.007 0.000 1.022 5 L CA -0.117 54.721 54.840 -0.003 0.000 0.854 5 L CB 1.406 43.454 42.059 -0.019 0.000 1.226 5 L HN 0.698 nan 8.230 nan 0.000 0.429 6 E N 2.833 123.052 120.200 0.032 0.000 2.248 6 E HA 0.734 5.083 4.350 -0.000 0.000 0.272 6 E C -0.811 175.820 176.600 0.051 0.000 1.008 6 E CA -0.709 55.731 56.400 0.068 0.000 0.856 6 E CB 1.757 31.548 29.700 0.152 0.000 1.120 6 E HN 0.455 nan 8.360 nan 0.000 0.397 7 S N -0.412 115.321 115.700 0.055 0.000 2.607 7 S HA 0.737 5.206 4.470 -0.000 0.000 0.273 7 S C 0.494 175.095 174.600 0.002 0.000 1.148 7 S CA -0.502 57.708 58.200 0.017 0.000 0.833 7 S CB 1.513 64.714 63.200 0.001 0.000 1.130 7 S HN 1.140 nan 8.310 nan 0.000 0.470 8 G N -0.383 108.398 108.800 -0.032 0.000 2.231 8 G HA2 0.031 3.991 3.960 -0.000 0.000 0.206 8 G HA3 0.031 3.991 3.960 -0.000 0.000 0.206 8 G C 0.620 175.456 174.900 -0.107 0.000 0.996 8 G CA 0.102 45.162 45.100 -0.067 0.000 0.645 8 G HN 1.386 nan 8.290 nan 0.000 0.498 9 G N -0.191 108.551 108.800 -0.097 0.000 2.593 9 G HA2 0.664 4.624 3.960 -0.000 0.000 0.279 9 G HA3 0.664 4.624 3.960 -0.000 0.000 0.279 9 G C 0.653 175.489 174.900 -0.107 0.000 1.329 9 G CA 0.974 46.002 45.100 -0.120 0.000 1.036 9 G HN 1.792 nan 8.290 nan 0.000 0.555 10 G N -2.350 106.390 108.800 -0.101 0.000 2.321 10 G HA2 0.485 4.445 3.960 -0.000 0.000 0.298 10 G HA3 0.485 4.445 3.960 -0.000 0.000 0.298 10 G C -1.784 173.076 174.900 -0.067 0.000 1.385 10 G CA -0.593 44.456 45.100 -0.086 0.000 0.856 10 G HN 1.092 nan 8.290 nan 0.000 0.584 11 L N 0.586 121.778 121.223 -0.051 0.000 2.305 11 L HA 0.835 5.175 4.340 -0.000 0.000 0.281 11 L C -0.182 176.695 176.870 0.012 0.000 1.085 11 L CA -0.574 54.263 54.840 -0.005 0.000 0.813 11 L CB 1.219 43.291 42.059 0.020 0.000 1.157 11 L HN 0.754 nan 8.230 nan 0.000 0.436 12 V N 4.718 124.650 119.914 0.031 0.000 2.971 12 V HA 0.477 4.597 4.120 -0.000 0.000 0.309 12 V C -0.792 175.330 176.094 0.047 0.000 1.130 12 V CA -0.686 61.624 62.300 0.018 0.000 0.964 12 V CB 2.431 34.242 31.823 -0.021 0.000 1.029 12 V HN 0.923 nan 8.190 nan 0.000 0.427 13 Q N 5.944 125.767 119.800 0.038 0.000 2.394 13 Q HA 0.362 4.702 4.340 -0.000 0.000 0.248 13 Q C -2.482 173.541 176.000 0.038 0.000 0.992 13 Q CA -1.298 54.531 55.803 0.043 0.000 0.888 13 Q CB -0.181 28.575 28.738 0.030 0.000 1.257 13 Q HN 0.474 nan 8.270 nan 0.000 0.462 14 P HA 0.001 nan 4.420 nan 0.000 0.264 14 P C 0.561 177.878 177.300 0.029 0.000 1.183 14 P CA 1.237 64.361 63.100 0.040 0.000 0.763 14 P CB 0.434 32.158 31.700 0.039 0.000 0.807 15 G N 1.545 110.362 108.800 0.029 0.000 2.217 15 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.246 15 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.246 15 G C 0.647 175.554 174.900 0.012 0.000 0.990 15 G CA -0.081 45.032 45.100 0.021 0.000 0.627 15 G HN 0.894 nan 8.290 nan 0.000 0.522 16 G N -0.228 108.577 108.800 0.008 0.000 2.651 16 G HA2 0.562 4.522 3.960 -0.000 0.000 0.260 16 G HA3 0.562 4.522 3.960 -0.000 0.000 0.260 16 G C 0.195 175.079 174.900 -0.027 0.000 1.216 16 G CA 1.128 46.222 45.100 -0.009 0.000 0.913 16 G HN 1.398 nan 8.290 nan 0.000 0.535 17 S N -1.534 114.135 115.700 -0.051 0.000 2.634 17 S HA 0.775 5.245 4.470 -0.000 0.000 0.296 17 S C -1.482 173.044 174.600 -0.123 0.000 1.104 17 S CA -0.646 57.501 58.200 -0.087 0.000 0.920 17 S CB 1.583 64.739 63.200 -0.073 0.000 1.111 17 S HN 0.567 nan 8.310 nan 0.000 0.493 18 L N 2.229 123.340 121.223 -0.185 0.000 2.545 18 L HA 0.566 4.906 4.340 -0.000 0.000 0.258 18 L C -0.844 175.871 176.870 -0.259 0.000 0.942 18 L CA -0.225 54.488 54.840 -0.211 0.000 0.855 18 L CB 2.190 44.090 42.059 -0.266 0.000 1.374 18 L HN 0.850 nan 8.230 nan 0.000 0.411 19 R N 4.030 124.407 120.500 -0.205 0.000 2.343 19 R HA 0.737 5.077 4.340 -0.000 0.000 0.320 19 R C -1.474 174.712 176.300 -0.190 0.000 0.956 19 R CA -0.579 55.402 56.100 -0.198 0.000 0.836 19 R CB 0.831 31.067 30.300 -0.106 0.000 1.151 19 R HN 0.675 nan 8.270 nan 0.000 0.450 20 L N 2.637 123.675 121.223 -0.308 0.000 2.379 20 L HA 0.515 4.855 4.340 -0.000 0.000 0.269 20 L C -0.093 176.753 176.870 -0.041 0.000 1.084 20 L CA -0.682 53.997 54.840 -0.268 0.000 0.802 20 L CB 1.834 43.525 42.059 -0.613 0.000 1.175 20 L HN 0.661 nan 8.230 nan 0.000 0.448 21 S N 0.028 115.792 115.700 0.108 0.000 2.627 21 S HA 0.580 5.050 4.470 -0.000 0.000 0.283 21 S C -1.232 173.450 174.600 0.137 0.000 1.127 21 S CA -0.683 57.568 58.200 0.085 0.000 0.863 21 S CB 2.186 65.389 63.200 0.005 0.000 1.121 21 S HN 0.720 nan 8.310 nan 0.000 0.479 22 c N 2.314 120.876 118.600 -0.063 0.000 3.102 22 c HA 0.702 5.272 4.570 -0.000 0.000 0.363 22 c C -0.215 173.719 174.090 -0.260 0.000 1.048 22 c CA -0.354 55.910 56.329 -0.108 0.000 1.330 22 c CB -1.181 41.223 42.510 -0.177 0.000 1.771 22 c HN 1.050 nan 8.230 nan 0.000 0.526 23 A N 4.362 127.049 122.820 -0.221 0.000 2.302 23 A HA 0.753 5.073 4.320 -0.000 0.000 0.295 23 A C 0.540 177.981 177.584 -0.238 0.000 1.235 23 A CA 0.498 52.371 52.037 -0.273 0.000 0.876 23 A CB 0.418 19.308 19.000 -0.185 0.000 1.133 23 A HN 1.739 nan 8.150 nan 0.000 0.533 24 A N 2.406 125.009 122.820 -0.361 0.000 2.256 24 A HA 0.913 5.232 4.320 -0.000 0.000 0.318 24 A C 0.373 177.815 177.584 -0.236 0.000 1.103 24 A CA 0.174 52.059 52.037 -0.253 0.000 0.860 24 A CB 0.705 19.475 19.000 -0.382 0.000 1.182 24 A HN 2.407 nan 8.150 nan 0.000 0.501 25 S N -1.626 113.998 115.700 -0.126 0.000 2.614 25 S HA 0.545 5.014 4.470 -0.000 0.000 0.280 25 S C 0.160 174.809 174.600 0.081 0.000 1.111 25 S CA 0.400 58.543 58.200 -0.095 0.000 0.847 25 S CB 0.596 63.761 63.200 -0.058 0.000 1.079 25 S HN 2.753 nan 8.310 nan 0.000 0.452 26 G N 0.757 109.590 108.800 0.055 0.000 2.176 26 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.232 26 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.232 26 G C -0.086 174.961 174.900 0.246 0.000 0.986 26 G CA 0.541 45.729 45.100 0.147 0.000 0.643 26 G HN 2.134 nan 8.290 nan 0.000 0.522 27 F N -1.949 117.956 119.950 -0.075 0.000 2.713 27 F HA 0.686 5.212 4.527 -0.000 0.000 0.311 27 F C -0.145 175.625 175.800 -0.050 0.000 1.141 27 F CA -0.801 57.150 58.000 -0.082 0.000 0.939 27 F CB 0.608 39.480 39.000 -0.213 0.000 1.325 27 F HN -0.013 nan 8.300 nan 0.000 0.453 28 T N 3.278 117.847 114.554 0.024 0.000 2.978 28 T HA 0.074 4.424 4.350 -0.000 0.000 0.278 28 T C 0.648 175.262 174.700 -0.143 0.000 0.945 28 T CA -0.036 62.032 62.100 -0.052 0.000 1.070 28 T CB -0.398 68.504 68.868 0.057 0.000 0.948 28 T HN 0.594 nan 8.240 nan 0.000 0.617 29 F N 3.755 123.350 119.950 -0.592 0.000 2.065 29 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 29 F C 2.436 178.147 175.800 -0.149 0.000 1.112 29 F CA 2.154 59.798 58.000 -0.593 0.000 1.212 29 F CB -0.580 38.072 39.000 -0.581 0.000 0.975 29 F HN 0.546 nan 8.300 nan 0.000 0.476 30 S N -1.309 114.307 115.700 -0.139 0.000 2.465 30 S HA -0.220 4.249 4.470 -0.000 0.000 0.241 30 S C 1.769 176.298 174.600 -0.118 0.000 1.000 30 S CA 1.330 59.441 58.200 -0.148 0.000 0.964 30 S CB -1.555 61.645 63.200 0.000 0.000 0.763 30 S HN 0.686 nan 8.310 nan 0.000 0.512 31 T N -2.653 111.879 114.554 -0.037 0.000 3.069 31 T HA 0.298 4.648 4.350 -0.000 0.000 0.252 31 T C -0.102 174.618 174.700 0.033 0.000 1.053 31 T CA -0.580 61.522 62.100 0.004 0.000 0.964 31 T CB -0.375 68.512 68.868 0.032 0.000 1.005 31 T HN 0.298 nan 8.240 nan 0.000 0.532 32 Y N 2.626 122.832 120.300 -0.157 0.000 2.361 32 Y HA 0.518 5.068 4.550 -0.000 0.000 0.332 32 Y C 0.253 176.026 175.900 -0.212 0.000 1.101 32 Y CA -1.297 56.731 58.100 -0.120 0.000 1.137 32 Y CB 1.337 39.825 38.460 0.048 0.000 1.207 32 Y HN 0.160 nan 8.280 nan 0.000 0.463 33 Q N 3.985 123.753 119.800 -0.053 0.000 2.243 33 Q HA 0.440 4.780 4.340 -0.000 0.000 0.252 33 Q C -0.869 175.114 176.000 -0.027 0.000 0.909 33 Q CA -0.323 55.438 55.803 -0.071 0.000 0.922 33 Q CB 1.779 30.463 28.738 -0.089 0.000 1.215 33 Q HN 0.545 nan 8.270 nan 0.000 0.427 34 M N 1.075 120.648 119.600 -0.046 0.000 2.464 34 M HA 0.496 4.976 4.480 -0.000 0.000 0.308 34 M C -0.586 175.671 176.300 -0.071 0.000 1.127 34 M CA -0.532 54.726 55.300 -0.070 0.000 0.913 34 M CB 2.164 34.715 32.600 -0.082 0.000 1.689 34 M HN 0.512 nan 8.290 nan 0.000 0.445 35 S N 0.831 116.432 115.700 -0.166 0.000 2.599 35 S HA 0.715 5.185 4.470 -0.000 0.000 0.294 35 S C -1.776 172.614 174.600 -0.350 0.000 1.094 35 S CA -0.600 57.516 58.200 -0.139 0.000 0.931 35 S CB 1.604 64.811 63.200 0.011 0.000 1.093 35 S HN 0.593 nan 8.310 nan 0.000 0.488 36 W N 1.323 122.514 121.300 -0.182 0.000 2.520 36 W HA 0.680 5.340 4.660 -0.000 0.000 0.323 36 W C -0.862 175.583 176.519 -0.124 0.000 1.062 36 W CA -0.487 56.814 57.345 -0.075 0.000 1.215 36 W CB 1.182 30.657 29.460 0.024 0.000 1.340 36 W HN 0.273 nan 8.180 nan 0.000 0.516 37 V N 4.132 124.211 119.914 0.274 0.000 2.735 37 V HA 0.644 4.763 4.120 -0.000 0.000 0.310 37 V C -0.148 176.136 176.094 0.317 0.000 1.061 37 V CA -1.298 61.167 62.300 0.276 0.000 0.913 37 V CB 1.795 33.849 31.823 0.385 0.000 1.005 37 V HN 0.608 nan 8.190 nan 0.000 0.428 38 R N 3.112 123.689 120.500 0.129 0.000 2.867 38 R HA 0.819 5.159 4.340 -0.000 0.000 0.268 38 R C -1.391 174.922 176.300 0.021 0.000 1.014 38 R CA -0.902 55.122 56.100 -0.126 0.000 0.946 38 R CB 2.528 32.344 30.300 -0.805 0.000 1.208 38 R HN 0.674 nan 8.270 nan 0.000 0.477 39 Q N 1.522 121.314 119.800 -0.014 0.000 2.275 39 Q HA 0.497 4.836 4.340 -0.000 0.000 0.258 39 Q C -1.617 174.395 176.000 0.020 0.000 0.960 39 Q CA -0.550 55.292 55.803 0.066 0.000 0.801 39 Q CB 2.352 31.205 28.738 0.193 0.000 1.302 39 Q HN 0.852 nan 8.270 nan 0.000 0.433 40 A N 4.558 127.395 122.820 0.027 0.000 2.304 40 A HA 0.632 4.952 4.320 -0.000 0.000 0.271 40 A C -2.369 175.249 177.584 0.056 0.000 1.091 40 A CA -1.296 50.766 52.037 0.042 0.000 0.812 40 A CB -0.038 18.992 19.000 0.051 0.000 1.056 40 A HN 0.589 nan 8.150 nan 0.000 0.489 41 P HA 0.208 nan 4.420 nan 0.000 0.261 41 P C 0.989 178.326 177.300 0.062 0.000 1.183 41 P CA 2.014 65.153 63.100 0.065 0.000 0.761 41 P CB 0.465 32.211 31.700 0.076 0.000 0.785 42 G N 1.537 110.372 108.800 0.057 0.000 2.184 42 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.264 42 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.264 42 G C 0.369 175.297 174.900 0.047 0.000 0.975 42 G CA 0.268 45.399 45.100 0.051 0.000 0.642 42 G HN 0.493 nan 8.290 nan 0.000 0.536 43 K N 0.125 120.556 120.400 0.050 0.000 2.380 43 K HA 0.720 5.039 4.320 -0.000 0.000 0.243 43 K C 0.941 177.570 176.600 0.049 0.000 1.071 43 K CA -0.049 56.267 56.287 0.048 0.000 0.942 43 K CB 0.279 32.809 32.500 0.050 0.000 1.324 43 K HN 0.352 nan 8.250 nan 0.000 0.517 44 G N 0.101 108.931 108.800 0.050 0.000 2.547 44 G HA2 0.457 4.416 3.960 -0.000 0.000 0.291 44 G HA3 0.457 4.416 3.960 -0.000 0.000 0.291 44 G C -0.320 174.623 174.900 0.072 0.000 1.211 44 G CA -0.712 44.419 45.100 0.053 0.000 0.950 44 G HN 0.272 nan 8.290 nan 0.000 0.504 45 L N 0.202 121.473 121.223 0.081 0.000 2.397 45 L HA 0.391 4.731 4.340 -0.000 0.000 0.271 45 L C 0.294 177.251 176.870 0.145 0.000 1.148 45 L CA -0.100 54.815 54.840 0.124 0.000 0.825 45 L CB 1.026 43.158 42.059 0.122 0.000 1.117 45 L HN 0.797 nan 8.230 nan 0.000 0.456 46 E N 2.266 122.571 120.200 0.174 0.000 2.274 46 E HA 0.183 4.533 4.350 -0.000 0.000 0.269 46 E C -1.492 175.263 176.600 0.259 0.000 0.891 46 E CA -0.887 55.632 56.400 0.198 0.000 0.784 46 E CB 0.978 30.761 29.700 0.138 0.000 1.225 46 E HN 0.470 nan 8.360 nan 0.000 0.412 47 W N 4.593 125.967 121.300 0.123 0.000 2.190 47 W HA 0.341 5.000 4.660 -0.000 0.000 0.330 47 W C -0.440 176.167 176.519 0.145 0.000 1.299 47 W CA 0.070 57.496 57.345 0.136 0.000 1.215 47 W CB 1.355 30.877 29.460 0.103 0.000 1.147 47 W HN 0.493 nan 8.180 nan 0.000 0.563 48 V N 3.005 122.572 119.914 -0.578 0.000 3.134 48 V HA 0.238 4.358 4.120 -0.000 0.000 0.222 48 V C 0.041 175.741 176.094 -0.656 0.000 1.247 48 V CA 0.875 62.981 62.300 -0.323 0.000 1.281 48 V CB 0.477 32.329 31.823 0.049 0.000 1.169 48 V HN 0.590 nan 8.190 nan 0.000 0.512 49 S N -0.982 114.140 115.700 -0.963 0.000 2.547 49 S HA 0.788 5.258 4.470 -0.000 0.000 0.270 49 S C -0.500 173.727 174.600 -0.621 0.000 1.150 49 S CA -0.141 57.578 58.200 -0.802 0.000 0.850 49 S CB 1.924 64.943 63.200 -0.301 0.000 1.118 49 S HN 0.641 nan 8.310 nan 0.000 0.461 50 G N -0.027 108.638 108.800 -0.226 0.000 2.612 50 G HA2 0.762 4.722 3.960 -0.000 0.000 0.298 50 G HA3 0.762 4.722 3.960 -0.000 0.000 0.298 50 G C -1.668 173.251 174.900 0.031 0.000 1.336 50 G CA -0.848 44.333 45.100 0.135 0.000 0.953 50 G HN 0.977 nan 8.290 nan 0.000 0.482 51 I N 1.208 121.807 120.570 0.048 0.000 2.686 51 I HA 0.633 4.803 4.170 -0.000 0.000 0.295 51 I C -0.138 175.987 176.117 0.014 0.000 1.114 51 I CA -1.090 60.230 61.300 0.034 0.000 1.038 51 I CB 2.313 40.351 38.000 0.063 0.000 1.238 51 I HN 0.550 nan 8.210 nan 0.000 0.420 52 V N 3.243 123.160 119.914 0.006 0.000 3.036 52 V HA 0.404 4.524 4.120 -0.000 0.000 0.308 52 V C 1.270 177.331 176.094 -0.055 0.000 1.070 52 V CA 0.420 62.703 62.300 -0.027 0.000 1.056 52 V CB 1.130 32.940 31.823 -0.021 0.000 1.084 52 V HN 0.991 nan 8.190 nan 0.000 0.471 53 S N 1.522 117.169 115.700 -0.088 0.000 2.413 53 S HA -0.261 4.209 4.470 -0.000 0.000 0.237 53 S C 1.703 176.249 174.600 -0.090 0.000 1.044 53 S CA 2.072 60.197 58.200 -0.124 0.000 1.024 53 S CB -1.247 61.889 63.200 -0.106 0.000 0.829 53 S HN 1.333 nan 8.310 nan 0.000 0.475 54 S N 1.110 116.785 115.700 -0.041 0.000 2.395 54 S HA 0.487 4.957 4.470 -0.000 0.000 0.225 54 S C 1.388 175.999 174.600 0.017 0.000 1.027 54 S CA 0.130 58.324 58.200 -0.010 0.000 0.965 54 S CB -1.187 62.014 63.200 0.001 0.000 0.812 54 S HN 1.664 nan 8.310 nan 0.000 0.482 55 G N -0.210 108.605 108.800 0.025 0.000 2.592 55 G HA2 0.397 4.357 3.960 -0.000 0.000 0.684 55 G HA3 0.397 4.357 3.960 -0.000 0.000 0.684 55 G C 0.607 175.543 174.900 0.060 0.000 1.291 55 G CA -0.128 45.007 45.100 0.059 0.000 0.891 55 G HN 1.468 nan 8.290 nan 0.000 0.544 56 G N -0.886 107.960 108.800 0.077 0.000 3.163 56 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.227 56 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.227 56 G C 1.349 176.299 174.900 0.084 0.000 1.300 56 G CA 1.949 47.096 45.100 0.077 0.000 0.867 56 G HN 2.443 nan 8.290 nan 0.000 0.533 57 S N 1.864 117.605 115.700 0.068 0.000 2.439 57 S HA 0.606 5.076 4.470 -0.000 0.000 0.282 57 S C 0.206 174.845 174.600 0.064 0.000 1.170 57 S CA 0.978 59.219 58.200 0.069 0.000 1.054 57 S CB 0.493 63.724 63.200 0.051 0.000 0.956 57 S HN 1.572 nan 8.310 nan 0.000 0.490 58 T N 1.770 116.368 114.554 0.075 0.000 2.916 58 T HA 0.810 5.160 4.350 -0.000 0.000 0.305 58 T C -0.692 173.994 174.700 -0.024 0.000 1.119 58 T CA -0.839 61.259 62.100 -0.003 0.000 1.008 58 T CB 1.511 70.374 68.868 -0.007 0.000 1.129 58 T HN 0.806 nan 8.240 nan 0.000 0.480 59 A N 1.676 124.426 122.820 -0.116 0.000 2.374 59 A HA 0.843 5.163 4.320 -0.000 0.000 0.317 59 A C -1.744 175.688 177.584 -0.253 0.000 1.094 59 A CA -0.937 51.127 52.037 0.044 0.000 0.765 59 A CB 1.022 20.212 19.000 0.315 0.000 1.268 59 A HN 0.819 nan 8.150 nan 0.000 0.438 60 Y N 0.385 120.846 120.300 0.268 0.000 2.425 60 Y HA 0.584 5.133 4.550 -0.000 0.000 0.344 60 Y C 0.698 176.740 175.900 0.236 0.000 0.969 60 Y CA -0.313 57.873 58.100 0.143 0.000 1.052 60 Y CB 2.064 40.572 38.460 0.080 0.000 1.215 60 Y HN 0.936 nan 8.280 nan 0.000 0.451 61 A N 1.601 124.607 122.820 0.310 0.000 2.466 61 A HA 0.098 4.418 4.320 -0.000 0.000 0.238 61 A C 0.775 178.462 177.584 0.171 0.000 1.074 61 A CA -0.075 52.140 52.037 0.297 0.000 0.774 61 A CB 0.203 19.340 19.000 0.229 0.000 1.015 61 A HN 0.883 nan 8.150 nan 0.000 0.498 62 D N 0.838 121.317 120.400 0.132 0.000 2.224 62 D HA -0.114 4.526 4.640 -0.000 0.000 0.205 62 D C 2.280 178.583 176.300 0.005 0.000 0.965 62 D CA 1.661 55.703 54.000 0.070 0.000 0.852 62 D CB -0.238 40.601 40.800 0.065 0.000 0.947 62 D HN 0.704 nan 8.370 nan 0.000 0.494 63 S N 0.286 115.987 115.700 0.002 0.000 2.441 63 S HA -0.182 4.288 4.470 -0.000 0.000 0.242 63 S C 1.840 176.326 174.600 -0.192 0.000 1.018 63 S CA 1.556 59.722 58.200 -0.057 0.000 0.988 63 S CB -0.394 62.794 63.200 -0.020 0.000 0.778 63 S HN 0.264 nan 8.310 nan 0.000 0.498 64 V N -2.248 117.516 119.914 -0.250 0.000 3.392 64 V HA 0.376 4.496 4.120 -0.000 0.000 0.294 64 V C 0.290 176.161 176.094 -0.372 0.000 1.561 64 V CA -0.380 61.574 62.300 -0.577 0.000 1.056 64 V CB -0.546 30.654 31.823 -1.039 0.000 0.882 64 V HN 0.513 nan 8.190 nan 0.000 0.440 65 K N 1.519 121.812 120.400 -0.178 0.000 2.448 65 K HA 0.445 4.765 4.320 -0.000 0.000 0.278 65 K C 1.165 177.654 176.600 -0.184 0.000 1.009 65 K CA 0.912 57.089 56.287 -0.183 0.000 0.995 65 K CB 0.632 33.098 32.500 -0.058 0.000 0.917 65 K HN 1.069 nan 8.250 nan 0.000 0.481 66 G N 3.222 111.887 108.800 -0.224 0.000 2.267 66 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.257 66 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.257 66 G C 1.046 175.888 174.900 -0.097 0.000 0.998 66 G CA 0.535 45.550 45.100 -0.142 0.000 0.620 66 G HN 0.735 nan 8.290 nan 0.000 0.529 67 R N -1.244 119.202 120.500 -0.090 0.000 2.191 67 R HA 0.374 4.714 4.340 -0.000 0.000 0.196 67 R C 0.356 176.844 176.300 0.313 0.000 0.991 67 R CA 0.327 56.467 56.100 0.065 0.000 1.075 67 R CB 0.271 30.599 30.300 0.045 0.000 1.040 67 R HN 0.273 nan 8.270 nan 0.000 0.526 68 F N 1.072 120.957 119.950 -0.109 0.000 2.432 68 F HA 0.407 4.934 4.527 -0.000 0.000 0.329 68 F C 0.207 175.975 175.800 -0.053 0.000 1.076 68 F CA -1.290 56.675 58.000 -0.059 0.000 1.018 68 F CB 1.740 40.756 39.000 0.026 0.000 1.201 68 F HN -0.271 nan 8.300 nan 0.000 0.489 69 T N 3.549 118.229 114.554 0.210 0.000 2.890 69 T HA 0.413 4.763 4.350 -0.000 0.000 0.295 69 T C -0.348 174.520 174.700 0.281 0.000 0.993 69 T CA -0.372 61.890 62.100 0.270 0.000 0.979 69 T CB 1.387 70.329 68.868 0.125 0.000 0.967 69 T HN 0.493 nan 8.240 nan 0.000 0.441 70 I N 4.038 124.853 120.570 0.407 0.000 2.441 70 I HA 0.472 4.641 4.170 -0.000 0.000 0.287 70 I C 0.311 176.594 176.117 0.277 0.000 1.049 70 I CA 0.399 61.876 61.300 0.295 0.000 1.381 70 I CB 0.399 38.529 38.000 0.217 0.000 1.409 70 I HN 0.820 nan 8.210 nan 0.000 0.523 71 S N 7.305 123.193 115.700 0.313 0.000 2.732 71 S HA 0.803 5.273 4.470 -0.000 0.000 0.293 71 S C -0.769 174.071 174.600 0.399 0.000 1.159 71 S CA -1.014 57.364 58.200 0.296 0.000 0.847 71 S CB 2.171 65.500 63.200 0.215 0.000 1.169 71 S HN 0.854 nan 8.310 nan 0.000 0.501 72 R N -0.483 120.233 120.500 0.361 0.000 2.734 72 R HA 0.672 5.011 4.340 -0.000 0.000 0.271 72 R C -2.472 174.037 176.300 0.348 0.000 1.021 72 R CA -0.774 55.566 56.100 0.400 0.000 0.893 72 R CB 1.382 31.901 30.300 0.365 0.000 1.244 72 R HN 0.768 nan 8.270 nan 0.000 0.464 73 D N 1.332 121.939 120.400 0.344 0.000 2.855 73 D HA 0.175 4.815 4.640 -0.000 0.000 0.241 73 D C -0.663 175.770 176.300 0.223 0.000 1.277 73 D CA -0.782 53.360 54.000 0.238 0.000 0.918 73 D CB 1.524 42.430 40.800 0.177 0.000 1.462 73 D HN 0.524 nan 8.370 nan 0.000 0.559 74 N N 0.419 119.258 118.700 0.231 0.000 2.461 74 N HA -0.086 4.653 4.740 -0.000 0.000 0.188 74 N C 1.550 177.133 175.510 0.121 0.000 1.134 74 N CA 0.595 53.800 53.050 0.258 0.000 0.878 74 N CB 0.257 38.850 38.487 0.176 0.000 0.972 74 N HN 0.597 nan 8.380 nan 0.000 0.456 75 S N 0.439 116.183 115.700 0.073 0.000 2.404 75 S HA 0.078 4.548 4.470 -0.000 0.000 0.223 75 S C 1.382 175.978 174.600 -0.006 0.000 1.040 75 S CA 0.502 58.720 58.200 0.030 0.000 0.957 75 S CB 0.034 63.251 63.200 0.029 0.000 0.826 75 S HN 0.059 nan 8.310 nan 0.000 0.491 76 K N 1.340 121.732 120.400 -0.013 0.000 2.437 76 K HA 0.245 4.565 4.320 -0.000 0.000 0.198 76 K C -0.578 175.906 176.600 -0.193 0.000 1.024 76 K CA -0.058 56.190 56.287 -0.065 0.000 1.148 76 K CB -0.422 32.070 32.500 -0.013 0.000 0.860 76 K HN 0.498 nan 8.250 nan 0.000 0.515 77 N N 1.742 120.284 118.700 -0.264 0.000 2.722 77 N HA -0.184 4.556 4.740 -0.000 0.000 0.274 77 N C -1.126 173.730 175.510 -1.091 0.000 0.987 77 N CA 0.690 53.302 53.050 -0.729 0.000 0.817 77 N CB -0.634 37.496 38.487 -0.595 0.000 0.921 77 N HN 0.071 nan 8.380 nan 0.000 0.565 78 T N 0.589 114.637 114.554 -0.843 0.000 2.893 78 T HA 0.578 4.928 4.350 -0.000 0.000 0.293 78 T C -0.787 173.572 174.700 -0.568 0.000 1.027 78 T CA -0.638 61.035 62.100 -0.712 0.000 0.988 78 T CB 2.036 70.599 68.868 -0.508 0.000 1.043 78 T HN 0.149 nan 8.240 nan 0.000 0.461 79 L N 3.379 124.293 121.223 -0.514 0.000 2.329 79 L HA 0.734 5.074 4.340 -0.000 0.000 0.279 79 L C -1.782 174.970 176.870 -0.196 0.000 1.014 79 L CA -0.509 54.260 54.840 -0.118 0.000 0.814 79 L CB 0.868 42.947 42.059 0.035 0.000 1.257 79 L HN 0.635 nan 8.230 nan 0.000 0.424 80 Y N 4.445 124.973 120.300 0.381 0.000 2.570 80 Y HA 0.747 5.297 4.550 -0.000 0.000 0.345 80 Y C -0.942 175.055 175.900 0.163 0.000 1.014 80 Y CA -0.945 57.306 58.100 0.253 0.000 1.063 80 Y CB 1.992 40.511 38.460 0.098 0.000 1.272 80 Y HN 0.475 nan 8.280 nan 0.000 0.477 81 L N 2.466 123.620 121.223 -0.116 0.000 2.491 81 L HA 0.454 4.793 4.340 -0.000 0.000 0.267 81 L C -1.274 175.353 176.870 -0.406 0.000 0.971 81 L CA -0.632 53.914 54.840 -0.489 0.000 0.857 81 L CB 1.605 42.851 42.059 -1.356 0.000 1.226 81 L HN 0.657 nan 8.230 nan 0.000 0.408 82 Q N 4.726 124.381 119.800 -0.241 0.000 2.274 82 Q HA 0.658 4.998 4.340 -0.000 0.000 0.256 82 Q C -1.398 174.383 176.000 -0.366 0.000 0.927 82 Q CA 0.354 56.015 55.803 -0.237 0.000 0.939 82 Q CB 1.151 29.823 28.738 -0.110 0.000 1.201 82 Q HN 0.665 nan 8.270 nan 0.000 0.426 83 M N 4.042 123.350 119.600 -0.485 0.000 2.134 83 M HA 0.486 4.965 4.480 -0.000 0.000 0.310 83 M C -0.864 175.290 176.300 -0.243 0.000 0.966 83 M CA -0.720 54.167 55.300 -0.688 0.000 0.922 83 M CB 1.596 33.478 32.600 -1.196 0.000 1.537 83 M HN 0.489 nan 8.290 nan 0.000 0.424 84 N N 0.435 119.132 118.700 -0.005 0.000 2.432 84 N HA 0.423 5.163 4.740 -0.000 0.000 0.292 84 N C -0.423 175.138 175.510 0.085 0.000 1.193 84 N CA -0.468 52.593 53.050 0.019 0.000 0.878 84 N CB 1.788 40.283 38.487 0.015 0.000 1.252 84 N HN 0.659 nan 8.380 nan 0.000 0.520 85 S N -0.055 115.672 115.700 0.045 0.000 3.447 85 S HA -0.179 4.291 4.470 -0.000 0.000 0.371 85 S C 0.030 174.684 174.600 0.091 0.000 0.951 85 S CA 0.187 58.419 58.200 0.054 0.000 1.269 85 S CB -1.425 61.802 63.200 0.044 0.000 0.919 85 S HN 0.337 nan 8.310 nan 0.000 0.516 86 L N 1.464 122.736 121.223 0.081 0.000 2.417 86 L HA 0.512 4.852 4.340 -0.000 0.000 0.268 86 L C 0.869 177.793 176.870 0.090 0.000 1.158 86 L CA -0.121 54.785 54.840 0.111 0.000 0.819 86 L CB 0.690 42.783 42.059 0.057 0.000 1.112 86 L HN 0.554 nan 8.230 nan 0.000 0.458 87 R N 2.012 122.577 120.500 0.107 0.000 2.930 87 R HA 0.681 5.020 4.340 -0.000 0.000 0.257 87 R C 0.341 176.700 176.300 0.099 0.000 1.107 87 R CA -0.183 55.968 56.100 0.085 0.000 0.999 87 R CB 1.316 31.657 30.300 0.068 0.000 1.209 87 R HN 0.537 nan 8.270 nan 0.000 0.486 88 A N 0.942 123.815 122.820 0.088 0.000 1.940 88 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 88 A C 1.437 179.086 177.584 0.108 0.000 1.176 88 A CA 1.744 53.840 52.037 0.098 0.000 0.631 88 A CB -0.662 18.390 19.000 0.086 0.000 0.814 88 A HN 0.845 nan 8.150 nan 0.000 0.446 89 E N 0.639 120.897 120.200 0.097 0.000 2.472 89 E HA -0.086 4.264 4.350 -0.000 0.000 0.200 89 E C 0.730 177.407 176.600 0.128 0.000 1.046 89 E CA 0.890 57.348 56.400 0.096 0.000 0.871 89 E CB -0.109 29.634 29.700 0.073 0.000 0.806 89 E HN 0.557 nan 8.360 nan 0.000 0.533 90 D N -0.089 120.413 120.400 0.170 0.000 2.349 90 D HA -0.013 4.627 4.640 -0.000 0.000 0.215 90 D C -0.096 176.387 176.300 0.304 0.000 1.016 90 D CA 0.348 54.512 54.000 0.273 0.000 0.870 90 D CB 0.084 41.085 40.800 0.335 0.000 0.917 90 D HN 0.022 nan 8.370 nan 0.000 0.524 91 T N 1.711 116.388 114.554 0.206 0.000 2.758 91 T HA 0.359 4.709 4.350 -0.000 0.000 0.281 91 T C 0.197 174.997 174.700 0.166 0.000 0.963 91 T CA 0.141 62.351 62.100 0.183 0.000 1.201 91 T CB 0.446 69.399 68.868 0.142 0.000 0.906 91 T HN 0.129 nan 8.240 nan 0.000 0.528 92 A N 3.348 126.290 122.820 0.203 0.000 2.566 92 A HA 0.607 4.927 4.320 -0.000 0.000 0.290 92 A C -0.812 176.833 177.584 0.102 0.000 1.071 92 A CA -0.868 51.212 52.037 0.073 0.000 0.658 92 A CB 0.875 19.776 19.000 -0.165 0.000 1.285 92 A HN 0.532 nan 8.150 nan 0.000 0.427 93 V N 1.158 121.065 119.914 -0.010 0.000 2.508 93 V HA 0.300 4.420 4.120 -0.000 0.000 0.281 93 V C -0.740 175.243 176.094 -0.185 0.000 1.041 93 V CA 0.429 62.682 62.300 -0.078 0.000 1.016 93 V CB -0.113 31.610 31.823 -0.167 0.000 0.984 93 V HN 0.644 nan 8.190 nan 0.000 0.478 94 Y N 3.984 124.188 120.300 -0.161 0.000 2.341 94 Y HA 0.603 5.153 4.550 -0.000 0.000 0.337 94 Y C -0.413 175.472 175.900 -0.026 0.000 1.014 94 Y CA -0.526 57.585 58.100 0.018 0.000 1.111 94 Y CB 1.567 40.081 38.460 0.090 0.000 1.194 94 Y HN 0.531 nan 8.280 nan 0.000 0.462 95 Y N 1.689 122.259 120.300 0.450 0.000 2.409 95 Y HA 0.470 5.020 4.550 -0.000 0.000 0.343 95 Y C 0.017 175.952 175.900 0.059 0.000 0.973 95 Y CA -1.506 56.781 58.100 0.312 0.000 1.064 95 Y CB 1.209 39.924 38.460 0.425 0.000 1.207 95 Y HN 0.672 nan 8.280 nan 0.000 0.452 96 c N 0.932 119.431 118.600 -0.168 0.000 2.466 96 c HA 0.980 5.550 4.570 -0.000 0.000 0.379 96 c C 0.194 174.015 174.090 -0.449 0.000 1.251 96 c CA -0.779 55.129 56.329 -0.702 0.000 2.263 96 c CB -0.053 41.848 42.510 -1.014 0.000 2.511 96 c HN 0.988 nan 8.230 nan 0.000 0.573 97 A N 1.621 124.084 122.820 -0.594 0.000 2.517 97 A HA 0.881 5.201 4.320 -0.000 0.000 0.297 97 A C -0.300 177.006 177.584 -0.463 0.000 1.050 97 A CA 0.269 51.805 52.037 -0.835 0.000 0.694 97 A CB 0.994 19.060 19.000 -1.556 0.000 1.277 97 A HN 1.845 nan 8.150 nan 0.000 0.400 98 G N -0.069 108.557 108.800 -0.290 0.000 2.511 98 G HA2 0.651 4.611 3.960 -0.000 0.000 0.318 98 G HA3 0.651 4.611 3.960 -0.000 0.000 0.318 98 G C -0.843 174.131 174.900 0.123 0.000 1.210 98 G CA -0.343 44.776 45.100 0.032 0.000 0.969 98 G HN 0.854 nan 8.290 nan 0.000 0.484 99 E N 1.727 121.993 120.200 0.109 0.000 2.649 99 E HA 0.130 4.480 4.350 -0.000 0.000 0.310 99 E C 0.253 176.556 176.600 -0.495 0.000 1.036 99 E CA -0.631 55.673 56.400 -0.161 0.000 0.772 99 E CB 1.333 31.008 29.700 -0.042 0.000 1.513 99 E HN 0.285 nan 8.360 nan 0.000 0.384 100 L N 3.853 124.355 121.223 -1.200 0.000 1.956 100 L HA -0.045 4.294 4.340 -0.000 0.000 0.216 100 L C 0.524 177.091 176.870 -0.506 0.000 1.073 100 L CA 1.798 56.007 54.840 -1.050 0.000 0.762 100 L CB -0.079 41.283 42.059 -1.163 0.000 0.889 100 L HN 0.579 nan 8.230 nan 0.000 0.433 101 L N 0.443 121.390 121.223 -0.460 0.000 2.276 101 L HA 0.354 4.694 4.340 -0.000 0.000 0.286 101 L C -2.148 174.575 176.870 -0.246 0.000 1.061 101 L CA -1.727 52.935 54.840 -0.295 0.000 0.807 101 L CB 0.716 42.632 42.059 -0.237 0.000 1.177 101 L HN -0.039 nan 8.230 nan 0.000 0.429 102 P HA 0.129 nan 4.420 nan 0.000 0.272 102 P C -0.842 176.113 177.300 -0.575 0.000 1.223 102 P CA 0.203 62.948 63.100 -0.592 0.000 0.784 102 P CB 0.225 31.334 31.700 -0.986 0.000 0.923 103 Y N -1.721 118.576 120.300 -0.005 0.000 4.916 103 Y HA -0.319 4.231 4.550 -0.000 0.000 0.247 103 Y C 1.450 177.362 175.900 0.020 0.000 0.962 103 Y CA 0.995 59.087 58.100 -0.014 0.000 1.933 103 Y CB -3.491 34.955 38.460 -0.024 0.000 1.451 103 Y HN 0.439 nan 8.280 nan 0.000 0.539 104 Y N 1.179 121.475 120.300 -0.006 0.000 2.163 104 Y HA 0.336 4.886 4.550 -0.000 0.000 0.288 104 Y C 1.652 177.549 175.900 -0.006 0.000 1.136 104 Y CA 2.186 60.272 58.100 -0.022 0.000 1.147 104 Y CB -0.052 38.358 38.460 -0.084 0.000 0.987 104 Y HN 0.492 nan 8.280 nan 0.000 0.509 105 G N 0.035 108.869 108.800 0.056 0.000 2.355 105 G HA2 0.076 4.035 3.960 -0.000 0.000 0.619 105 G HA3 0.076 4.035 3.960 -0.000 0.000 0.619 105 G C -1.308 173.676 174.900 0.141 0.000 1.337 105 G CA -0.503 44.596 45.100 -0.003 0.000 0.993 105 G HN 0.342 nan 8.290 nan 0.000 0.599 106 M N 1.532 121.215 119.600 0.138 0.000 2.063 106 M HA 0.448 4.928 4.480 -0.000 0.000 0.348 106 M C -0.137 176.360 176.300 0.329 0.000 1.180 106 M CA -0.311 55.054 55.300 0.108 0.000 1.059 106 M CB 1.191 33.671 32.600 -0.199 0.000 1.544 106 M HN 0.715 nan 8.290 nan 0.000 0.447 107 D N 2.409 122.974 120.400 0.275 0.000 2.513 107 D HA 0.220 4.860 4.640 -0.000 0.000 0.222 107 D C -0.885 175.552 176.300 0.229 0.000 1.210 107 D CA -0.027 54.172 54.000 0.333 0.000 0.825 107 D CB 0.581 41.569 40.800 0.313 0.000 1.037 107 D HN 0.392 nan 8.370 nan 0.000 0.506 108 V N 0.947 120.909 119.914 0.080 0.000 2.487 108 V HA 0.525 4.645 4.120 -0.000 0.000 0.298 108 V C -1.198 174.820 176.094 -0.126 0.000 1.028 108 V CA -0.689 61.588 62.300 -0.039 0.000 0.860 108 V CB 1.429 33.024 31.823 -0.379 0.000 0.991 108 V HN 0.054 nan 8.190 nan 0.000 0.427 109 W N 1.846 123.116 121.300 -0.049 0.000 2.883 109 W HA 0.725 5.385 4.660 -0.000 0.000 0.335 109 W C 0.577 177.112 176.519 0.027 0.000 1.083 109 W CA -0.404 56.932 57.345 -0.015 0.000 1.233 109 W CB 2.040 31.469 29.460 -0.052 0.000 1.412 109 W HN 0.827 nan 8.180 nan 0.000 0.490 110 G N 1.626 110.587 108.800 0.268 0.000 2.616 110 G HA2 0.238 4.198 3.960 -0.000 0.000 0.268 110 G HA3 0.238 4.198 3.960 -0.000 0.000 0.268 110 G C 0.649 175.770 174.900 0.369 0.000 1.213 110 G CA -0.348 44.891 45.100 0.231 0.000 0.926 110 G HN 0.521 nan 8.290 nan 0.000 0.523 111 Q N -0.289 119.663 119.800 0.254 0.000 2.451 111 Q HA 0.244 4.584 4.340 -0.000 0.000 0.206 111 Q C 0.839 176.974 176.000 0.225 0.000 0.947 111 Q CA 0.805 56.755 55.803 0.244 0.000 0.937 111 Q CB -0.185 28.632 28.738 0.130 0.000 1.025 111 Q HN 1.794 nan 8.270 nan 0.000 0.511 112 G N 0.466 109.342 108.800 0.125 0.000 2.719 112 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.686 112 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.686 112 G C -1.111 173.744 174.900 -0.075 0.000 1.201 112 G CA -0.144 44.825 45.100 -0.218 0.000 0.768 112 G HN 0.310 nan 8.290 nan 0.000 0.629 113 T N 1.062 115.586 114.554 -0.049 0.000 2.848 113 T HA 0.699 5.048 4.350 -0.000 0.000 0.285 113 T C 0.479 175.186 174.700 0.012 0.000 0.995 113 T CA 0.351 62.450 62.100 -0.001 0.000 0.970 113 T CB 0.997 69.883 68.868 0.029 0.000 0.976 113 T HN 0.950 nan 8.240 nan 0.000 0.441 114 T N 4.100 118.649 114.554 -0.009 0.000 2.794 114 T HA 0.430 4.780 4.350 -0.000 0.000 0.296 114 T C -0.132 174.572 174.700 0.006 0.000 0.949 114 T CA -0.389 61.718 62.100 0.012 0.000 1.101 114 T CB 0.743 69.599 68.868 -0.021 0.000 0.905 114 T HN 0.435 nan 8.240 nan 0.000 0.516 115 V N 4.657 124.614 119.914 0.071 0.000 2.357 115 V HA 0.373 4.493 4.120 -0.000 0.000 0.284 115 V C 0.298 176.424 176.094 0.054 0.000 1.018 115 V CA -0.668 61.637 62.300 0.009 0.000 0.841 115 V CB 1.570 33.346 31.823 -0.078 0.000 0.991 115 V HN 0.979 nan 8.190 nan 0.000 0.437 116 T N 4.717 119.279 114.554 0.012 0.000 2.779 116 T HA 0.554 4.904 4.350 -0.000 0.000 0.280 116 T C -0.334 174.411 174.700 0.076 0.000 0.987 116 T CA -0.422 61.705 62.100 0.045 0.000 0.966 116 T CB 1.563 70.417 68.868 -0.023 0.000 0.933 116 T HN 0.311 nan 8.240 nan 0.000 0.442 117 V N 2.996 122.978 119.914 0.113 0.000 2.350 117 V HA 0.722 4.842 4.120 -0.000 0.000 0.285 117 V C 0.024 176.204 176.094 0.142 0.000 1.014 117 V CA -0.477 61.888 62.300 0.108 0.000 0.831 117 V CB 1.137 33.018 31.823 0.096 0.000 1.000 117 V HN 0.920 nan 8.190 nan 0.000 0.433 118 S N 2.373 118.167 115.700 0.157 0.000 2.579 118 S HA 0.452 4.921 4.470 -0.000 0.000 0.272 118 S C 0.840 175.502 174.600 0.104 0.000 1.141 118 S CA 0.152 58.453 58.200 0.169 0.000 0.843 118 S CB 2.271 65.672 63.200 0.334 0.000 1.122 118 S HN 0.891 nan 8.310 nan 0.000 0.468 119 S N 1.467 117.197 115.700 0.049 0.000 2.593 119 S HA 0.419 4.889 4.470 -0.000 0.000 0.217 119 S C 0.679 175.270 174.600 -0.015 0.000 0.966 119 S CA 0.155 58.365 58.200 0.018 0.000 0.914 119 S CB -0.153 63.047 63.200 -0.000 0.000 0.776 119 S HN 0.960 nan 8.310 nan 0.000 0.523 120 A N 1.677 124.460 122.820 -0.062 0.000 2.316 120 A HA 0.703 5.023 4.320 -0.000 0.000 0.284 120 A C 0.372 177.957 177.584 0.002 0.000 1.115 120 A CA -0.589 51.344 52.037 -0.173 0.000 0.812 120 A CB 0.592 19.249 19.000 -0.572 0.000 1.064 120 A HN 0.377 nan 8.150 nan 0.000 0.489 121 S N 0.417 116.130 115.700 0.021 0.000 2.652 121 S HA 0.452 4.922 4.470 -0.000 0.000 0.270 121 S C 0.318 175.080 174.600 0.270 0.000 1.243 121 S CA -0.531 57.747 58.200 0.131 0.000 0.999 121 S CB 0.918 64.162 63.200 0.075 0.000 0.973 121 S HN 0.741 nan 8.310 nan 0.000 0.544 122 T N 3.434 118.152 114.554 0.274 0.000 2.916 122 T HA 0.160 4.510 4.350 -0.000 0.000 0.303 122 T C -0.101 174.765 174.700 0.277 0.000 1.025 122 T CA -0.093 62.202 62.100 0.326 0.000 1.142 122 T CB -0.005 68.986 68.868 0.204 0.000 0.947 122 T HN 0.304 nan 8.240 nan 0.000 0.544 123 K N 2.405 123.011 120.400 0.343 0.000 2.376 123 K HA 0.450 4.770 4.320 -0.000 0.000 0.257 123 K C 0.419 177.173 176.600 0.256 0.000 0.939 123 K CA -0.615 55.818 56.287 0.242 0.000 0.809 123 K CB 2.281 34.900 32.500 0.198 0.000 1.121 123 K HN 0.752 nan 8.250 nan 0.000 0.425 124 G N 3.418 112.333 108.800 0.191 0.000 2.539 124 G HA2 0.301 4.261 3.960 -0.000 0.000 0.258 124 G HA3 0.301 4.261 3.960 -0.000 0.000 0.258 124 G C -2.266 172.661 174.900 0.046 0.000 1.202 124 G CA -0.809 44.380 45.100 0.149 0.000 0.851 124 G HN 0.261 nan 8.290 nan 0.000 0.556 125 P HA 0.228 nan 4.420 nan 0.000 0.277 125 P C -0.395 176.864 177.300 -0.069 0.000 1.240 125 P CA -0.366 62.712 63.100 -0.037 0.000 0.798 125 P CB 1.391 32.979 31.700 -0.187 0.000 0.979 126 S N 0.775 116.431 115.700 -0.072 0.000 2.475 126 S HA 0.305 4.775 4.470 -0.000 0.000 0.281 126 S C 0.058 174.404 174.600 -0.422 0.000 1.198 126 S CA -0.546 57.488 58.200 -0.277 0.000 1.063 126 S CB 0.326 63.380 63.200 -0.244 0.000 0.972 126 S HN 0.176 nan 8.310 nan 0.000 0.486 127 V N 5.117 124.712 119.914 -0.531 0.000 2.370 127 V HA 0.498 4.618 4.120 -0.000 0.000 0.279 127 V C -0.834 174.919 176.094 -0.568 0.000 1.029 127 V CA -0.493 61.568 62.300 -0.398 0.000 0.870 127 V CB 0.329 32.006 31.823 -0.245 0.000 0.984 127 V HN 0.700 nan 8.190 nan 0.000 0.451 128 F N 6.048 126.002 119.950 0.007 0.000 2.495 128 F HA 0.597 5.124 4.527 -0.000 0.000 0.327 128 F C -2.196 173.620 175.800 0.028 0.000 1.103 128 F CA -2.847 55.163 58.000 0.016 0.000 0.949 128 F CB 2.170 41.181 39.000 0.020 0.000 1.142 128 F HN 0.291 nan 8.300 nan 0.000 0.457 129 P HA 0.236 nan 4.420 nan 0.000 0.281 129 P C -0.902 176.490 177.300 0.153 0.000 1.252 129 P CA -0.133 63.063 63.100 0.160 0.000 0.778 129 P CB 1.152 32.933 31.700 0.135 0.000 0.895 130 L N 2.763 124.077 121.223 0.152 0.000 2.314 130 L HA 0.448 4.788 4.340 -0.000 0.000 0.275 130 L C 0.933 177.852 176.870 0.082 0.000 1.068 130 L CA -0.863 54.039 54.840 0.104 0.000 0.894 130 L CB 0.647 42.761 42.059 0.092 0.000 1.275 130 L HN 0.359 nan 8.230 nan 0.000 0.432 131 A N 4.912 127.770 122.820 0.063 0.000 2.462 131 A HA 0.475 4.795 4.320 -0.000 0.000 0.243 131 A C -2.173 175.421 177.584 0.017 0.000 1.076 131 A CA -0.992 51.074 52.037 0.048 0.000 0.773 131 A CB -0.351 18.676 19.000 0.045 0.000 1.010 131 A HN 0.395 nan 8.150 nan 0.000 0.493 132 P HA 0.081 nan 4.420 nan 0.000 0.266 132 P C 0.150 177.444 177.300 -0.010 0.000 1.215 132 P CA 0.187 63.272 63.100 -0.025 0.000 0.763 132 P CB 0.543 32.219 31.700 -0.040 0.000 0.806 133 S N 2.436 118.127 115.700 -0.014 0.000 2.563 133 S HA 0.004 4.474 4.470 -0.000 0.000 0.284 133 S C 0.906 175.501 174.600 -0.007 0.000 1.331 133 S CA 0.085 58.279 58.200 -0.010 0.000 1.047 133 S CB -0.152 63.040 63.200 -0.013 0.000 0.859 133 S HN 0.353 nan 8.310 nan 0.000 0.514 134 S N 3.070 118.769 115.700 -0.003 0.000 2.945 134 S HA 0.341 4.811 4.470 -0.000 0.000 0.227 134 S C 0.512 175.111 174.600 -0.002 0.000 1.353 134 S CA -0.434 57.766 58.200 -0.001 0.000 1.236 134 S CB -0.459 62.743 63.200 0.003 0.000 1.069 134 S HN 0.686 nan 8.310 nan 0.000 0.509 135 K N -0.348 120.048 120.400 -0.005 0.000 2.720 135 K HA 0.235 4.555 4.320 -0.000 0.000 0.231 135 K C 1.517 178.113 176.600 -0.007 0.000 1.638 135 K CA -0.092 56.191 56.287 -0.006 0.000 0.935 135 K CB -0.439 32.057 32.500 -0.007 0.000 1.982 135 K HN 0.054 nan 8.250 nan 0.000 0.400 136 S N 1.942 117.637 115.700 -0.010 0.000 2.584 136 S HA -0.091 4.379 4.470 -0.000 0.000 0.240 136 S C 1.489 176.082 174.600 -0.012 0.000 0.975 136 S CA 1.635 59.828 58.200 -0.011 0.000 0.949 136 S CB -0.478 62.714 63.200 -0.014 0.000 0.761 136 S HN 0.521 nan 8.310 nan 0.000 0.536 137 T N -1.186 113.362 114.554 -0.011 0.000 3.160 137 T HA 0.132 4.482 4.350 -0.000 0.000 0.257 137 T C 1.594 176.292 174.700 -0.004 0.000 1.147 137 T CA 0.528 62.623 62.100 -0.008 0.000 1.064 137 T CB -0.218 68.646 68.868 -0.007 0.000 0.949 137 T HN 0.204 nan 8.240 nan 0.000 0.526 138 S N 1.134 116.831 115.700 -0.004 0.000 2.368 138 S HA 0.213 4.682 4.470 -0.000 0.000 0.224 138 S C 1.600 176.198 174.600 -0.002 0.000 1.029 138 S CA 0.588 58.787 58.200 -0.002 0.000 0.988 138 S CB -0.680 62.519 63.200 -0.002 0.000 0.838 138 S HN 0.840 nan 8.310 nan 0.000 0.462 139 G N 0.020 108.818 108.800 -0.004 0.000 2.621 139 G HA2 0.441 4.400 3.960 -0.000 0.000 0.271 139 G HA3 0.441 4.400 3.960 -0.000 0.000 0.271 139 G C 1.012 175.908 174.900 -0.006 0.000 1.236 139 G CA -0.111 44.986 45.100 -0.005 0.000 0.958 139 G HN 0.336 nan 8.290 nan 0.000 0.512 140 G N -1.749 107.048 108.800 -0.006 0.000 2.448 140 G HA2 0.167 4.126 3.960 -0.000 0.000 0.218 140 G HA3 0.167 4.126 3.960 -0.000 0.000 0.218 140 G C 0.745 175.638 174.900 -0.012 0.000 1.135 140 G CA 1.211 46.308 45.100 -0.006 0.000 0.784 140 G HN 0.696 nan 8.290 nan 0.000 0.543 141 T N -0.039 114.504 114.554 -0.017 0.000 2.856 141 T HA 0.650 4.999 4.350 -0.000 0.000 0.283 141 T C -0.884 173.792 174.700 -0.040 0.000 1.008 141 T CA -0.088 61.994 62.100 -0.029 0.000 0.997 141 T CB 1.638 70.490 68.868 -0.026 0.000 0.992 141 T HN 0.298 nan 8.240 nan 0.000 0.454 142 A N 2.186 124.968 122.820 -0.063 0.000 2.356 142 A HA 0.830 5.150 4.320 -0.000 0.000 0.310 142 A C -0.263 177.250 177.584 -0.118 0.000 1.075 142 A CA -0.755 51.233 52.037 -0.081 0.000 0.746 142 A CB 1.110 20.058 19.000 -0.087 0.000 1.221 142 A HN 1.017 nan 8.150 nan 0.000 0.443 143 A N 2.235 124.997 122.820 -0.096 0.000 2.309 143 A HA 0.627 4.947 4.320 -0.000 0.000 0.290 143 A C -0.225 177.289 177.584 -0.117 0.000 1.206 143 A CA -0.227 51.745 52.037 -0.107 0.000 0.850 143 A CB -0.441 18.523 19.000 -0.060 0.000 1.118 143 A HN 1.788 nan 8.150 nan 0.000 0.523 144 L N 0.916 122.032 121.223 -0.178 0.000 2.333 144 L HA 1.100 5.440 4.340 -0.000 0.000 0.263 144 L C 0.155 176.981 176.870 -0.073 0.000 1.014 144 L CA -0.050 54.713 54.840 -0.130 0.000 0.820 144 L CB 1.707 43.650 42.059 -0.193 0.000 1.352 144 L HN 1.003 nan 8.230 nan 0.000 0.421 145 G N -1.089 107.804 108.800 0.154 0.000 2.428 145 G HA2 0.527 4.487 3.960 -0.000 0.000 0.305 145 G HA3 0.527 4.487 3.960 -0.000 0.000 0.305 145 G C -2.000 173.163 174.900 0.438 0.000 1.260 145 G CA -0.281 45.082 45.100 0.439 0.000 0.853 145 G HN 0.813 nan 8.290 nan 0.000 0.480 146 c N -0.456 118.356 118.600 0.353 0.000 2.608 146 c HA 0.690 5.260 4.570 -0.000 0.000 0.325 146 c C -0.755 173.421 174.090 0.144 0.000 1.147 146 c CA -0.589 55.842 56.329 0.169 0.000 1.359 146 c CB 0.776 43.273 42.510 -0.022 0.000 1.912 146 c HN 0.819 nan 8.230 nan 0.000 0.466 147 L N 4.831 126.141 121.223 0.145 0.000 2.264 147 L HA 0.734 5.074 4.340 -0.000 0.000 0.289 147 L C -0.627 176.327 176.870 0.139 0.000 1.044 147 L CA 0.153 55.090 54.840 0.162 0.000 0.807 147 L CB 1.226 43.415 42.059 0.217 0.000 1.192 147 L HN 0.485 nan 8.230 nan 0.000 0.425 148 V N 5.970 125.963 119.914 0.131 0.000 2.284 148 V HA 0.410 4.530 4.120 -0.000 0.000 0.274 148 V C 0.085 176.322 176.094 0.239 0.000 1.023 148 V CA -0.686 61.667 62.300 0.088 0.000 0.808 148 V CB 0.753 32.574 31.823 -0.003 0.000 1.035 148 V HN 0.741 nan 8.190 nan 0.000 0.445 149 K N 2.909 123.437 120.400 0.213 0.000 2.159 149 K HA 0.395 4.715 4.320 -0.000 0.000 0.266 149 K C -0.503 176.238 176.600 0.235 0.000 0.975 149 K CA -0.453 55.979 56.287 0.242 0.000 0.865 149 K CB 0.795 33.470 32.500 0.291 0.000 1.087 149 K HN 0.643 nan 8.250 nan 0.000 0.446 150 D N 2.406 122.897 120.400 0.153 0.000 2.848 150 D HA -0.214 4.425 4.640 -0.000 0.000 0.245 150 D C -1.293 175.081 176.300 0.123 0.000 1.122 150 D CA 1.127 55.173 54.000 0.076 0.000 0.769 150 D CB -1.287 39.565 40.800 0.087 0.000 1.025 150 D HN 0.478 nan 8.370 nan 0.000 0.423 151 Y N -1.303 119.032 120.300 0.058 0.000 2.468 151 Y HA 0.780 5.329 4.550 -0.000 0.000 0.342 151 Y C -0.832 175.227 175.900 0.264 0.000 1.021 151 Y CA -1.700 56.392 58.100 -0.014 0.000 1.079 151 Y CB 1.437 39.665 38.460 -0.388 0.000 1.226 151 Y HN -0.019 nan 8.280 nan 0.000 0.460 152 F N 4.326 124.401 119.950 0.208 0.000 2.599 152 F HA 0.813 5.340 4.527 -0.000 0.000 0.311 152 F C -2.856 173.199 175.800 0.425 0.000 1.076 152 F CA -2.697 55.496 58.000 0.322 0.000 0.937 152 F CB 2.494 41.598 39.000 0.175 0.000 1.282 152 F HN 0.412 nan 8.300 nan 0.000 0.460 153 P HA 0.130 nan 4.420 nan 0.000 0.282 153 P C -1.192 176.114 177.300 0.011 0.000 1.287 153 P CA -0.236 62.387 63.100 -0.795 0.000 0.792 153 P CB 0.427 31.540 31.700 -0.979 0.000 1.163 154 E N 0.016 120.101 120.200 -0.192 0.000 3.713 154 E HA -0.133 4.217 4.350 -0.000 0.000 0.301 154 E C -1.815 174.742 176.600 -0.072 0.000 0.787 154 E CA 0.324 56.626 56.400 -0.163 0.000 1.014 154 E CB -1.034 28.440 29.700 -0.376 0.000 0.949 154 E HN 0.418 nan 8.360 nan 0.000 0.546 155 P HA 0.376 nan 4.420 nan 0.000 0.290 155 P C -0.860 176.485 177.300 0.075 0.000 1.302 155 P CA -0.769 62.348 63.100 0.028 0.000 0.893 155 P CB 1.182 32.874 31.700 -0.014 0.000 1.272 156 V N 0.122 120.011 119.914 -0.041 0.000 2.483 156 V HA 0.347 4.467 4.120 -0.000 0.000 0.295 156 V C 0.150 176.190 176.094 -0.091 0.000 1.035 156 V CA -0.162 62.030 62.300 -0.180 0.000 0.896 156 V CB 1.650 33.107 31.823 -0.610 0.000 0.986 156 V HN 0.572 nan 8.190 nan 0.000 0.447 157 T N 4.866 119.374 114.554 -0.077 0.000 2.806 157 T HA 0.546 4.896 4.350 -0.000 0.000 0.290 157 T C -0.464 174.190 174.700 -0.076 0.000 0.966 157 T CA -0.189 61.879 62.100 -0.052 0.000 1.060 157 T CB 1.098 69.941 68.868 -0.042 0.000 0.927 157 T HN 0.399 nan 8.240 nan 0.000 0.485 158 V N 3.908 123.795 119.914 -0.046 0.000 2.444 158 V HA 0.614 4.734 4.120 -0.000 0.000 0.294 158 V C -0.063 176.005 176.094 -0.042 0.000 1.022 158 V CA -0.866 61.378 62.300 -0.094 0.000 0.850 158 V CB 1.675 33.445 31.823 -0.088 0.000 0.992 158 V HN 1.030 nan 8.190 nan 0.000 0.426 159 S N 2.359 117.984 115.700 -0.125 0.000 2.715 159 S HA 0.853 5.322 4.470 -0.000 0.000 0.307 159 S C -1.577 172.940 174.600 -0.139 0.000 1.119 159 S CA -0.880 57.319 58.200 -0.002 0.000 0.937 159 S CB 1.899 65.114 63.200 0.025 0.000 1.150 159 S HN 0.577 nan 8.310 nan 0.000 0.521 160 W N 0.392 121.719 121.300 0.045 0.000 2.915 160 W HA 0.526 5.185 4.660 -0.000 0.000 0.337 160 W C -0.542 176.004 176.519 0.046 0.000 1.102 160 W CA -0.465 56.918 57.345 0.063 0.000 1.224 160 W CB 0.605 30.126 29.460 0.102 0.000 1.416 160 W HN 0.698 nan 8.180 nan 0.000 0.503 161 N N 1.726 120.583 118.700 0.261 0.000 2.686 161 N HA -0.232 4.508 4.740 -0.000 0.000 0.261 161 N C 0.257 175.813 175.510 0.077 0.000 1.001 161 N CA 1.617 54.744 53.050 0.128 0.000 0.764 161 N CB -1.540 37.008 38.487 0.101 0.000 0.898 161 N HN 0.580 nan 8.380 nan 0.000 0.544 162 S N -2.538 113.190 115.700 0.046 0.000 3.419 162 S HA -0.188 4.282 4.470 -0.000 0.000 0.350 162 S C 1.477 176.098 174.600 0.036 0.000 1.128 162 S CA 2.025 60.238 58.200 0.021 0.000 0.999 162 S CB -1.493 61.712 63.200 0.007 0.000 0.923 162 S HN 1.570 nan 8.310 nan 0.000 0.522 163 G N -0.573 108.270 108.800 0.070 0.000 2.213 163 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.226 163 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.226 163 G C 0.860 175.807 174.900 0.077 0.000 0.992 163 G CA 0.802 45.947 45.100 0.074 0.000 0.632 163 G HN 1.598 nan 8.290 nan 0.000 0.511 164 A N -0.301 122.562 122.820 0.072 0.000 2.015 164 A HA 0.483 4.803 4.320 -0.000 0.000 0.219 164 A C 1.317 178.946 177.584 0.076 0.000 1.163 164 A CA 1.334 53.406 52.037 0.058 0.000 0.646 164 A CB -0.002 19.022 19.000 0.040 0.000 0.806 164 A HN 1.023 nan 8.150 nan 0.000 0.448 165 L N 0.163 121.461 121.223 0.124 0.000 2.264 165 L HA 0.347 4.687 4.340 -0.000 0.000 0.289 165 L C 0.351 177.304 176.870 0.137 0.000 1.044 165 L CA 0.025 54.948 54.840 0.137 0.000 0.807 165 L CB 1.503 43.687 42.059 0.208 0.000 1.192 165 L HN 0.228 nan 8.230 nan 0.000 0.425 166 T N 0.377 114.978 114.554 0.078 0.000 3.051 166 T HA 0.022 4.372 4.350 -0.000 0.000 0.254 166 T C 0.434 175.148 174.700 0.023 0.000 0.916 166 T CA 0.101 62.239 62.100 0.063 0.000 0.894 166 T CB 0.385 69.285 68.868 0.053 0.000 1.251 166 T HN 0.619 nan 8.240 nan 0.000 0.517 167 S N 0.819 116.525 115.700 0.010 0.000 2.513 167 S HA 0.503 4.973 4.470 -0.000 0.000 0.276 167 S C 1.364 175.942 174.600 -0.037 0.000 1.254 167 S CA 0.639 58.834 58.200 -0.009 0.000 1.053 167 S CB 0.726 63.926 63.200 -0.001 0.000 0.958 167 S HN 0.838 nan 8.310 nan 0.000 0.491 168 G N 2.023 110.796 108.800 -0.045 0.000 2.159 168 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.256 168 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.256 168 G C -0.052 174.792 174.900 -0.093 0.000 0.977 168 G CA 0.074 45.133 45.100 -0.068 0.000 0.652 168 G HN 1.218 nan 8.290 nan 0.000 0.531 169 V N 1.636 121.509 119.914 -0.069 0.000 2.370 169 V HA 0.626 4.746 4.120 -0.000 0.000 0.279 169 V C -0.002 176.134 176.094 0.071 0.000 1.029 169 V CA -0.795 61.475 62.300 -0.051 0.000 0.870 169 V CB 1.600 33.430 31.823 0.012 0.000 0.984 169 V HN 0.424 nan 8.190 nan 0.000 0.451 170 H N 2.943 122.019 119.070 0.010 0.000 2.970 170 H HA 0.434 4.990 4.556 -0.000 0.000 0.315 170 H C -0.547 174.844 175.328 0.106 0.000 0.992 170 H CA -0.595 55.437 56.048 -0.028 0.000 1.363 170 H CB 1.520 31.209 29.762 -0.121 0.000 1.532 170 H HN 0.591 nan 8.280 nan 0.000 0.514 171 T N 6.742 121.529 114.554 0.389 0.000 2.728 171 T HA 0.234 4.584 4.350 -0.000 0.000 0.296 171 T C 0.205 175.070 174.700 0.275 0.000 0.940 171 T CA -0.240 62.068 62.100 0.346 0.000 1.013 171 T CB -0.269 68.754 68.868 0.259 0.000 0.912 171 T HN 0.225 nan 8.240 nan 0.000 0.484 172 F N 5.053 125.063 119.950 0.101 0.000 2.382 172 F HA 0.368 4.894 4.527 -0.000 0.000 0.331 172 F C -1.336 174.528 175.800 0.106 0.000 1.121 172 F CA -2.199 55.834 58.000 0.056 0.000 1.183 172 F CB 0.310 39.277 39.000 -0.054 0.000 1.207 172 F HN 0.351 nan 8.300 nan 0.000 0.555 173 P HA 0.203 nan 4.420 nan 0.000 0.271 173 P C -1.074 176.356 177.300 0.216 0.000 1.218 173 P CA -0.371 62.846 63.100 0.196 0.000 0.780 173 P CB 0.750 32.541 31.700 0.151 0.000 0.901 174 A N 2.627 125.565 122.820 0.197 0.000 2.407 174 A HA 0.251 4.571 4.320 -0.000 0.000 0.248 174 A C 0.006 177.729 177.584 0.232 0.000 1.082 174 A CA -0.471 51.706 52.037 0.233 0.000 0.785 174 A CB 0.179 19.321 19.000 0.236 0.000 1.020 174 A HN 0.457 nan 8.150 nan 0.000 0.489 175 V N 3.762 123.796 119.914 0.200 0.000 2.432 175 V HA 0.416 4.535 4.120 -0.000 0.000 0.275 175 V C -0.404 175.755 176.094 0.108 0.000 1.043 175 V CA -0.651 61.731 62.300 0.137 0.000 0.925 175 V CB 1.042 32.909 31.823 0.072 0.000 0.985 175 V HN 0.838 nan 8.190 nan 0.000 0.466 176 L N 7.800 129.052 121.223 0.049 0.000 2.278 176 L HA 0.444 4.784 4.340 -0.000 0.000 0.287 176 L C 0.256 177.029 176.870 -0.162 0.000 1.072 176 L CA 0.464 55.181 54.840 -0.206 0.000 0.819 176 L CB 0.937 42.889 42.059 -0.177 0.000 1.176 176 L HN 0.774 nan 8.230 nan 0.000 0.435 177 Q N 2.723 122.399 119.800 -0.206 0.000 2.318 177 Q HA 0.261 4.601 4.340 -0.000 0.000 0.222 177 Q C 1.267 177.189 176.000 -0.130 0.000 1.003 177 Q CA -0.280 55.446 55.803 -0.129 0.000 0.936 177 Q CB 0.845 29.516 28.738 -0.112 0.000 1.204 177 Q HN 0.757 nan 8.270 nan 0.000 0.524 178 S N 0.673 116.321 115.700 -0.087 0.000 2.380 178 S HA -0.216 4.254 4.470 -0.000 0.000 0.229 178 S C 1.857 176.401 174.600 -0.094 0.000 1.043 178 S CA 1.886 60.041 58.200 -0.076 0.000 1.038 178 S CB -0.376 62.791 63.200 -0.056 0.000 0.872 178 S HN 0.778 nan 8.310 nan 0.000 0.456 179 S N 0.316 115.956 115.700 -0.101 0.000 2.500 179 S HA 0.126 4.596 4.470 -0.000 0.000 0.239 179 S C 1.692 176.199 174.600 -0.155 0.000 0.989 179 S CA 1.111 59.246 58.200 -0.109 0.000 0.951 179 S CB -0.651 62.494 63.200 -0.090 0.000 0.759 179 S HN 0.913 nan 8.310 nan 0.000 0.523 180 G N 0.618 109.301 108.800 -0.195 0.000 2.179 180 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.260 180 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.260 180 G C -0.004 174.694 174.900 -0.337 0.000 0.977 180 G CA 0.374 45.312 45.100 -0.270 0.000 0.641 180 G HN 0.556 nan 8.290 nan 0.000 0.533 181 L N 0.017 121.076 121.223 -0.273 0.000 2.375 181 L HA 0.568 4.907 4.340 -0.000 0.000 0.271 181 L C 0.678 177.286 176.870 -0.436 0.000 1.107 181 L CA -1.070 53.624 54.840 -0.243 0.000 0.806 181 L CB 0.504 42.496 42.059 -0.111 0.000 1.146 181 L HN 0.079 nan 8.230 nan 0.000 0.447 182 Y N 0.282 120.372 120.300 -0.350 0.000 2.335 182 Y HA 0.346 4.896 4.550 -0.000 0.000 0.323 182 Y C 0.454 176.016 175.900 -0.564 0.000 1.224 182 Y CA -0.199 57.577 58.100 -0.540 0.000 1.241 182 Y CB 1.660 39.582 38.460 -0.897 0.000 1.235 182 Y HN 0.476 nan 8.280 nan 0.000 0.492 183 S N 2.804 118.488 115.700 -0.027 0.000 2.548 183 S HA 0.785 5.255 4.470 -0.000 0.000 0.286 183 S C -1.492 173.271 174.600 0.270 0.000 1.098 183 S CA -0.800 57.506 58.200 0.176 0.000 0.930 183 S CB 1.655 64.932 63.200 0.129 0.000 1.070 183 S HN 0.498 nan 8.310 nan 0.000 0.480 184 L N -0.814 120.618 121.223 0.349 0.000 2.341 184 L HA 0.977 5.316 4.340 -0.000 0.000 0.254 184 L C -0.628 176.353 176.870 0.185 0.000 1.040 184 L CA -0.664 54.329 54.840 0.255 0.000 0.837 184 L CB 1.258 43.488 42.059 0.285 0.000 1.425 184 L HN 0.488 nan 8.230 nan 0.000 0.414 185 S N -0.169 115.628 115.700 0.161 0.000 2.526 185 S HA 0.762 5.232 4.470 -0.000 0.000 0.293 185 S C -0.788 173.967 174.600 0.257 0.000 1.092 185 S CA -0.624 57.660 58.200 0.140 0.000 0.980 185 S CB 1.634 64.841 63.200 0.012 0.000 1.048 185 S HN 0.815 nan 8.310 nan 0.000 0.483 186 S N 1.727 117.606 115.700 0.300 0.000 2.472 186 S HA 0.753 5.223 4.470 -0.000 0.000 0.303 186 S C -0.648 174.246 174.600 0.490 0.000 1.099 186 S CA -0.626 57.849 58.200 0.459 0.000 1.077 186 S CB 0.537 64.052 63.200 0.524 0.000 1.031 186 S HN 0.738 nan 8.310 nan 0.000 0.487 187 V N 2.651 122.788 119.914 0.371 0.000 2.656 187 V HA 0.899 5.018 4.120 -0.000 0.000 0.307 187 V C -0.527 175.501 176.094 -0.110 0.000 1.051 187 V CA -0.779 61.602 62.300 0.135 0.000 0.893 187 V CB 1.331 33.231 31.823 0.129 0.000 0.999 187 V HN 0.603 nan 8.190 nan 0.000 0.426 188 V N 3.967 123.637 119.914 -0.407 0.000 2.540 188 V HA 0.777 4.897 4.120 -0.000 0.000 0.302 188 V C 0.171 176.062 176.094 -0.339 0.000 1.035 188 V CA 0.518 62.509 62.300 -0.514 0.000 0.873 188 V CB 2.170 33.415 31.823 -0.964 0.000 0.992 188 V HN 1.379 nan 8.190 nan 0.000 0.428 189 T N 6.042 120.467 114.554 -0.215 0.000 2.767 189 T HA 0.718 5.068 4.350 -0.000 0.000 0.284 189 T C -0.617 173.981 174.700 -0.170 0.000 0.973 189 T CA 0.002 62.003 62.100 -0.166 0.000 0.996 189 T CB 1.020 69.838 68.868 -0.083 0.000 0.927 189 T HN 1.423 nan 8.240 nan 0.000 0.456 190 V N 2.000 121.802 119.914 -0.187 0.000 3.040 190 V HA 0.816 4.936 4.120 -0.000 0.000 0.312 190 V C -3.061 172.988 176.094 -0.076 0.000 1.115 190 V CA -3.251 58.960 62.300 -0.150 0.000 0.998 190 V CB 1.523 33.156 31.823 -0.317 0.000 1.042 190 V HN 0.644 nan 8.190 nan 0.000 0.433 191 P HA 0.223 nan 4.420 nan 0.000 0.266 191 P C 0.990 178.289 177.300 -0.002 0.000 1.215 191 P CA 0.429 63.527 63.100 -0.003 0.000 0.763 191 P CB 0.911 32.624 31.700 0.021 0.000 0.806 192 S N 2.743 118.435 115.700 -0.014 0.000 2.393 192 S HA -0.260 4.210 4.470 -0.000 0.000 0.234 192 S C 1.926 176.536 174.600 0.018 0.000 1.064 192 S CA 2.327 60.524 58.200 -0.005 0.000 1.088 192 S CB -1.029 62.167 63.200 -0.006 0.000 0.939 192 S HN 0.720 nan 8.310 nan 0.000 0.448 193 S N 1.677 117.389 115.700 0.021 0.000 2.465 193 S HA -0.114 4.356 4.470 -0.000 0.000 0.241 193 S C 1.792 176.418 174.600 0.044 0.000 1.000 193 S CA 1.294 59.510 58.200 0.028 0.000 0.964 193 S CB -0.631 62.582 63.200 0.021 0.000 0.763 193 S HN 0.679 nan 8.310 nan 0.000 0.512 194 S N 0.911 116.651 115.700 0.067 0.000 2.527 194 S HA 0.199 4.669 4.470 -0.000 0.000 0.222 194 S C 1.344 176.033 174.600 0.148 0.000 0.985 194 S CA -0.040 58.225 58.200 0.108 0.000 0.921 194 S CB -0.549 62.752 63.200 0.167 0.000 0.772 194 S HN 0.333 nan 8.310 nan 0.000 0.529 195 L N 2.052 123.348 121.223 0.121 0.000 2.700 195 L HA 0.267 4.606 4.340 -0.000 0.000 0.240 195 L C 1.899 178.830 176.870 0.103 0.000 1.162 195 L CA 0.773 55.691 54.840 0.131 0.000 0.874 195 L CB -1.010 41.088 42.059 0.065 0.000 1.001 195 L HN 0.573 nan 8.230 nan 0.000 0.447 196 G N -2.431 106.416 108.800 0.079 0.000 2.780 196 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.198 196 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.198 196 G C 1.427 176.353 174.900 0.043 0.000 1.067 196 G CA 0.740 45.872 45.100 0.054 0.000 0.765 196 G HN 0.382 nan 8.290 nan 0.000 0.581 197 T N -2.038 112.539 114.554 0.038 0.000 3.031 197 T HA 0.203 4.553 4.350 -0.000 0.000 0.254 197 T C 1.068 175.763 174.700 -0.008 0.000 1.060 197 T CA 0.382 62.491 62.100 0.015 0.000 1.135 197 T CB 0.242 69.117 68.868 0.012 0.000 0.896 197 T HN 0.109 nan 8.240 nan 0.000 0.472 198 Q N 2.172 121.968 119.800 -0.006 0.000 2.278 198 Q HA 0.449 4.789 4.340 -0.000 0.000 0.257 198 Q C -1.039 174.840 176.000 -0.202 0.000 0.928 198 Q CA -0.031 55.690 55.803 -0.136 0.000 0.932 198 Q CB 1.186 29.811 28.738 -0.188 0.000 1.221 198 Q HN 0.231 nan 8.270 nan 0.000 0.434 199 T N 4.837 119.226 114.554 -0.275 0.000 2.771 199 T HA 0.359 4.709 4.350 -0.000 0.000 0.291 199 T C -0.999 173.488 174.700 -0.353 0.000 0.954 199 T CA 0.049 62.043 62.100 -0.176 0.000 1.045 199 T CB 0.087 68.909 68.868 -0.078 0.000 0.917 199 T HN 0.345 nan 8.240 nan 0.000 0.484 200 Y N 3.162 123.539 120.300 0.128 0.000 2.376 200 Y HA 0.507 5.057 4.550 -0.000 0.000 0.326 200 Y C 0.131 176.204 175.900 0.288 0.000 0.970 200 Y CA -0.941 57.296 58.100 0.228 0.000 1.248 200 Y CB 0.626 39.211 38.460 0.207 0.000 1.117 200 Y HN 0.484 nan 8.280 nan 0.000 0.476 201 I N 3.947 124.723 120.570 0.344 0.000 2.378 201 I HA 0.344 4.514 4.170 -0.000 0.000 0.291 201 I C -0.169 175.943 176.117 -0.009 0.000 0.992 201 I CA -0.952 60.443 61.300 0.158 0.000 1.154 201 I CB 1.047 39.078 38.000 0.052 0.000 1.315 201 I HN 0.617 nan 8.210 nan 0.000 0.448 202 c N 3.879 122.233 118.600 -0.410 0.000 2.388 202 c HA 0.562 5.132 4.570 -0.000 0.000 0.362 202 c C -0.214 173.570 174.090 -0.510 0.000 1.266 202 c CA -0.682 55.045 56.329 -1.003 0.000 2.028 202 c CB -0.497 41.035 42.510 -1.629 0.000 2.440 202 c HN 0.809 nan 8.230 nan 0.000 0.547 203 N N 2.596 121.029 118.700 -0.445 0.000 2.476 203 N HA 0.550 5.290 4.740 -0.000 0.000 0.257 203 N C -1.070 174.296 175.510 -0.241 0.000 0.970 203 N CA -0.475 52.426 53.050 -0.248 0.000 0.938 203 N CB 1.812 40.209 38.487 -0.150 0.000 1.144 203 N HN 0.637 nan 8.380 nan 0.000 0.500 204 V N 2.110 121.900 119.914 -0.206 0.000 2.398 204 V HA 0.426 4.546 4.120 -0.000 0.000 0.286 204 V C -0.292 175.722 176.094 -0.133 0.000 1.026 204 V CA -0.686 61.503 62.300 -0.186 0.000 0.868 204 V CB 1.189 32.891 31.823 -0.200 0.000 0.982 204 V HN 0.655 nan 8.190 nan 0.000 0.443 205 N N 2.734 121.366 118.700 -0.113 0.000 2.354 205 N HA 0.355 5.095 4.740 -0.000 0.000 0.287 205 N C -1.112 174.373 175.510 -0.041 0.000 1.016 205 N CA -0.462 52.545 53.050 -0.072 0.000 0.871 205 N CB 1.307 39.755 38.487 -0.065 0.000 1.299 205 N HN 0.848 nan 8.380 nan 0.000 0.482 206 H N 3.001 121.984 119.070 -0.144 0.000 3.036 206 H HA 0.157 4.712 4.556 -0.000 0.000 0.295 206 H C 0.253 175.531 175.328 -0.084 0.000 1.124 206 H CA -0.344 55.618 56.048 -0.143 0.000 1.507 206 H CB 1.122 30.778 29.762 -0.175 0.000 1.591 206 H HN 0.507 nan 8.280 nan 0.000 0.510 207 K N 4.174 124.419 120.400 -0.257 0.000 2.020 207 K HA -0.069 4.251 4.320 -0.000 0.000 0.212 207 K C -1.031 175.379 176.600 -0.316 0.000 1.050 207 K CA 1.881 58.029 56.287 -0.232 0.000 0.929 207 K CB -0.658 31.738 32.500 -0.173 0.000 0.714 207 K HN 0.438 nan 8.250 nan 0.000 0.443 208 P HA -0.158 nan 4.420 nan 0.000 0.217 208 P C 0.609 177.777 177.300 -0.220 0.000 1.148 208 P CA 1.732 64.620 63.100 -0.354 0.000 0.834 208 P CB -0.019 31.439 31.700 -0.402 0.000 0.783 209 S N -3.020 112.534 115.700 -0.244 0.000 2.568 209 S HA 0.149 4.619 4.470 -0.000 0.000 0.232 209 S C 0.498 175.094 174.600 -0.007 0.000 0.975 209 S CA -0.373 57.825 58.200 -0.003 0.000 0.949 209 S CB -1.370 61.957 63.200 0.211 0.000 0.829 209 S HN 0.072 nan 8.310 nan 0.000 0.479 210 N N 1.190 119.852 118.700 -0.063 0.000 2.701 210 N HA -0.138 4.602 4.740 -0.000 0.000 0.250 210 N C -1.036 174.463 175.510 -0.018 0.000 1.046 210 N CA 1.080 54.104 53.050 -0.044 0.000 0.733 210 N CB -1.500 36.968 38.487 -0.032 0.000 0.973 210 N HN 0.445 nan 8.380 nan 0.000 0.541 211 T N 0.963 115.520 114.554 0.005 0.000 2.743 211 T HA 0.299 4.649 4.350 -0.000 0.000 0.293 211 T C 0.275 174.964 174.700 -0.018 0.000 0.945 211 T CA -0.263 61.845 62.100 0.013 0.000 1.030 211 T CB 1.187 70.090 68.868 0.059 0.000 0.912 211 T HN 0.046 nan 8.240 nan 0.000 0.483 212 K N 2.986 123.364 120.400 -0.037 0.000 2.559 212 K HA 0.532 4.852 4.320 -0.000 0.000 0.249 212 K C -1.251 175.309 176.600 -0.066 0.000 0.958 212 K CA -0.631 55.623 56.287 -0.055 0.000 0.901 212 K CB 1.912 34.383 32.500 -0.048 0.000 1.124 212 K HN 0.305 nan 8.250 nan 0.000 0.437 213 V N 2.756 122.616 119.914 -0.090 0.000 2.417 213 V HA 0.233 4.353 4.120 -0.000 0.000 0.291 213 V C -0.624 175.400 176.094 -0.116 0.000 1.024 213 V CA -0.894 61.346 62.300 -0.100 0.000 0.861 213 V CB 1.791 33.541 31.823 -0.122 0.000 0.985 213 V HN 0.618 nan 8.190 nan 0.000 0.436 214 D N 3.901 124.244 120.400 -0.095 0.000 2.280 214 D HA 0.442 5.081 4.640 -0.000 0.000 0.236 214 D C -0.267 175.980 176.300 -0.089 0.000 1.082 214 D CA -0.426 53.514 54.000 -0.099 0.000 0.834 214 D CB 1.991 42.751 40.800 -0.067 0.000 1.100 214 D HN 0.437 nan 8.370 nan 0.000 0.486 215 K N 1.690 122.024 120.400 -0.111 0.000 2.358 215 K HA 0.233 4.553 4.320 -0.000 0.000 0.260 215 K C -0.547 176.042 176.600 -0.019 0.000 0.956 215 K CA -0.808 55.437 56.287 -0.070 0.000 0.834 215 K CB 1.224 33.670 32.500 -0.091 0.000 1.102 215 K HN 0.086 nan 8.250 nan 0.000 0.431 216 K N 3.579 123.994 120.400 0.025 0.000 2.339 216 K HA 0.203 4.523 4.320 -0.000 0.000 0.286 216 K C -1.009 175.661 176.600 0.118 0.000 1.050 216 K CA -0.529 55.806 56.287 0.080 0.000 0.956 216 K CB 0.656 33.195 32.500 0.065 0.000 0.990 216 K HN 0.401 nan 8.250 nan 0.000 0.475 217 V N 5.044 125.078 119.914 0.199 0.000 2.350 217 V HA 0.243 4.363 4.120 -0.000 0.000 0.276 217 V C -0.205 176.005 176.094 0.194 0.000 1.028 217 V CA -0.551 61.879 62.300 0.215 0.000 0.860 217 V CB 1.018 33.032 31.823 0.319 0.000 0.990 217 V HN 0.845 nan 8.190 nan 0.000 0.453 218 E N 5.083 125.364 120.200 0.135 0.000 2.263 218 E HA 0.486 4.836 4.350 -0.000 0.000 0.264 218 E C -2.565 174.085 176.600 0.084 0.000 0.923 218 E CA -2.122 54.345 56.400 0.112 0.000 0.802 218 E CB 2.048 31.800 29.700 0.087 0.000 1.228 218 E HN 0.434 nan 8.360 nan 0.000 0.417 219 P HA -0.081 nan 4.420 nan 0.000 0.266 219 P C -0.943 176.383 177.300 0.042 0.000 1.193 219 P CA 0.370 63.499 63.100 0.047 0.000 0.770 219 P CB 0.403 32.129 31.700 0.043 0.000 0.836 220 K N 0.000 120.419 120.400 0.032 0.000 2.780 220 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 220 K CA 0.000 56.304 56.287 0.029 0.000 0.838 220 K CB 0.000 32.514 32.500 0.023 0.000 1.064 220 K HN 0.000 nan 8.250 nan 0.000 0.543