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 1zvs_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSMKYFYT SMSRPGRGQP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WVEQEGPEYW DRETRNMKTE TQNAPVNLRT LLRYYNQSEA GSHTLQRMVG DATA SEQUENCE cDLGPDGRLL RGYEQYAYDG KDYIALNEDL RSWTAADVAA QNTQRKWEAA DATA SEQUENCE DVAESMRAYL EGQcVEWLPR YLEKGKETLQ RTDPPKTHVT HHPVSDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPH TLKWEPHH 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.776 174.900 -0.207 0.000 0.946 1 G CA 0.000 45.030 45.100 -0.117 0.000 0.502 2 S N 1.069 116.588 115.700 -0.302 0.000 2.616 2 S HA 0.824 5.293 4.470 -0.000 0.000 0.277 2 S C -0.311 174.003 174.600 -0.477 0.000 1.234 2 S CA -0.567 57.498 58.200 -0.224 0.000 1.028 2 S CB 1.333 64.466 63.200 -0.113 0.000 0.988 2 S HN 0.548 nan 8.310 nan 0.000 0.522 3 H N 0.033 119.127 119.070 0.040 0.000 2.985 3 H HA 0.650 5.206 4.556 -0.000 0.000 0.360 3 H C -0.625 174.751 175.328 0.080 0.000 1.221 3 H CA -0.667 55.417 56.048 0.059 0.000 1.121 3 H CB 1.966 31.762 29.762 0.055 0.000 1.854 3 H HN 0.732 nan 8.280 nan 0.000 0.551 4 S N 0.819 116.661 115.700 0.236 0.000 2.651 4 S HA 0.678 5.147 4.470 -0.000 0.000 0.279 4 S C -0.799 173.930 174.600 0.214 0.000 1.148 4 S CA -0.961 57.358 58.200 0.199 0.000 0.837 4 S CB 2.979 66.276 63.200 0.161 0.000 1.138 4 S HN 0.613 nan 8.310 nan 0.000 0.478 5 M N 1.394 121.118 119.600 0.205 0.000 2.324 5 M HA 0.579 5.059 4.480 -0.000 0.000 0.288 5 M C -2.183 174.211 176.300 0.158 0.000 1.097 5 M CA -0.233 55.189 55.300 0.204 0.000 0.928 5 M CB 1.724 34.456 32.600 0.220 0.000 1.648 5 M HN 0.910 nan 8.290 nan 0.000 0.460 6 K N 3.164 123.625 120.400 0.102 0.000 2.532 6 K HA 0.544 4.864 4.320 -0.000 0.000 0.265 6 K C -2.122 174.383 176.600 -0.159 0.000 0.948 6 K CA -0.750 55.518 56.287 -0.031 0.000 0.842 6 K CB 2.728 35.163 32.500 -0.107 0.000 1.392 6 K HN 0.549 nan 8.250 nan 0.000 0.436 7 Y N 0.343 120.559 120.300 -0.141 0.000 2.485 7 Y HA 0.500 5.050 4.550 -0.000 0.000 0.345 7 Y C -0.821 174.851 175.900 -0.380 0.000 0.998 7 Y CA -0.786 57.322 58.100 0.012 0.000 1.059 7 Y CB 1.425 40.013 38.460 0.214 0.000 1.234 7 Y HN 0.363 nan 8.280 nan 0.000 0.461 8 F N 2.698 122.906 119.950 0.429 0.000 2.445 8 F HA 0.446 4.973 4.527 -0.000 0.000 0.348 8 F C -1.144 174.896 175.800 0.401 0.000 1.125 8 F CA -1.314 56.860 58.000 0.290 0.000 0.983 8 F CB 0.614 39.716 39.000 0.169 0.000 1.198 8 F HN 0.268 nan 8.300 nan 0.000 0.436 9 Y N 0.882 121.232 120.300 0.083 0.000 2.361 9 Y HA 0.654 5.204 4.550 -0.000 0.000 0.332 9 Y C 0.260 176.130 175.900 -0.051 0.000 1.101 9 Y CA -1.846 56.220 58.100 -0.057 0.000 1.137 9 Y CB 2.069 40.581 38.460 0.086 0.000 1.207 9 Y HN 0.394 nan 8.280 nan 0.000 0.463 10 T N 1.618 116.134 114.554 -0.064 0.000 2.965 10 T HA 0.357 4.707 4.350 -0.000 0.000 0.306 10 T C -0.761 173.931 174.700 -0.013 0.000 0.991 10 T CA -0.879 61.224 62.100 0.006 0.000 1.001 10 T CB 0.676 69.540 68.868 -0.005 0.000 0.984 10 T HN 0.443 nan 8.240 nan 0.000 0.446 11 S N 3.938 119.726 115.700 0.146 0.000 2.448 11 S HA 0.503 4.972 4.470 -0.000 0.000 0.320 11 S C -0.224 174.473 174.600 0.161 0.000 1.071 11 S CA -0.763 57.567 58.200 0.217 0.000 1.113 11 S CB 0.307 63.693 63.200 0.311 0.000 0.972 11 S HN 0.589 nan 8.310 nan 0.000 0.465 12 M N 3.160 122.835 119.600 0.125 0.000 2.227 12 M HA 0.358 4.838 4.480 -0.000 0.000 0.335 12 M C 0.076 176.435 176.300 0.098 0.000 1.053 12 M CA -0.377 54.979 55.300 0.093 0.000 0.973 12 M CB 1.714 34.345 32.600 0.053 0.000 1.623 12 M HN 0.571 nan 8.290 nan 0.000 0.434 13 S N 3.265 119.027 115.700 0.103 0.000 2.508 13 S HA 0.758 5.228 4.470 -0.000 0.000 0.284 13 S C -0.449 174.186 174.600 0.058 0.000 1.192 13 S CA -1.050 57.208 58.200 0.096 0.000 1.070 13 S CB 0.962 64.243 63.200 0.135 0.000 1.004 13 S HN 0.818 nan 8.310 nan 0.000 0.493 14 R N 0.712 121.239 120.500 0.046 0.000 2.472 14 R HA 0.461 4.801 4.340 -0.000 0.000 0.294 14 R C -3.413 172.900 176.300 0.023 0.000 1.243 14 R CA -1.811 54.302 56.100 0.022 0.000 1.023 14 R CB 0.340 30.650 30.300 0.017 0.000 1.157 14 R HN 0.312 nan 8.270 nan 0.000 0.530 15 P HA 0.016 nan 4.420 nan 0.000 0.266 15 P C 0.989 178.297 177.300 0.013 0.000 1.195 15 P CA 1.557 64.670 63.100 0.023 0.000 0.768 15 P CB 1.010 32.723 31.700 0.023 0.000 0.838 16 G N 3.079 111.888 108.800 0.014 0.000 3.548 16 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.224 16 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.224 16 G C 0.896 175.802 174.900 0.009 0.000 1.351 16 G CA -0.147 44.959 45.100 0.010 0.000 0.905 16 G HN 0.566 nan 8.290 nan 0.000 0.561 17 R N 2.656 123.161 120.500 0.008 0.000 3.441 17 R HA 0.391 4.731 4.340 -0.000 0.000 0.225 17 R C 1.394 177.701 176.300 0.013 0.000 1.756 17 R CA 1.019 57.123 56.100 0.008 0.000 1.504 17 R CB -0.919 29.384 30.300 0.005 0.000 1.183 17 R HN 1.624 nan 8.270 nan 0.000 0.567 18 G N 0.415 109.224 108.800 0.015 0.000 2.451 18 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.208 18 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.208 18 G C -0.596 174.320 174.900 0.026 0.000 1.248 18 G CA -0.684 44.427 45.100 0.019 0.000 0.989 18 G HN 0.347 nan 8.290 nan 0.000 0.559 19 Q N 0.447 120.266 119.800 0.032 0.000 2.298 19 Q HA 0.593 4.932 4.340 -0.000 0.000 0.181 19 Q C -2.340 173.694 176.000 0.056 0.000 1.004 19 Q CA -1.429 54.399 55.803 0.041 0.000 1.050 19 Q CB 0.431 29.193 28.738 0.041 0.000 1.254 19 Q HN 0.447 nan 8.270 nan 0.000 0.531 20 P HA 0.185 nan 4.420 nan 0.000 0.276 20 P C -1.350 176.019 177.300 0.114 0.000 1.261 20 P CA -0.408 62.749 63.100 0.095 0.000 0.800 20 P CB 0.618 32.385 31.700 0.111 0.000 1.066 21 R N 1.490 122.067 120.500 0.129 0.000 2.534 21 R HA 0.544 4.884 4.340 -0.000 0.000 0.301 21 R C -1.771 174.655 176.300 0.210 0.000 0.961 21 R CA -0.640 55.547 56.100 0.144 0.000 0.871 21 R CB 0.484 30.833 30.300 0.081 0.000 1.170 21 R HN 0.393 nan 8.270 nan 0.000 0.446 22 F N 6.057 126.074 119.950 0.112 0.000 2.482 22 F HA 0.577 5.104 4.527 -0.000 0.000 0.331 22 F C -1.226 174.675 175.800 0.168 0.000 1.115 22 F CA -0.718 57.361 58.000 0.131 0.000 0.955 22 F CB 1.054 40.126 39.000 0.119 0.000 1.136 22 F HN 0.371 nan 8.300 nan 0.000 0.452 23 I N 5.410 125.583 120.570 -0.661 0.000 2.545 23 I HA 0.737 4.907 4.170 -0.000 0.000 0.292 23 I C -0.881 174.832 176.117 -0.674 0.000 1.040 23 I CA -0.945 60.120 61.300 -0.391 0.000 1.068 23 I CB 1.975 39.874 38.000 -0.169 0.000 1.251 23 I HN 0.765 nan 8.210 nan 0.000 0.424 24 A N 5.717 128.366 122.820 -0.285 0.000 2.422 24 A HA 0.907 5.227 4.320 -0.000 0.000 0.302 24 A C -1.049 176.562 177.584 0.045 0.000 1.041 24 A CA -0.583 51.311 52.037 -0.238 0.000 0.708 24 A CB 1.919 20.663 19.000 -0.427 0.000 1.257 24 A HN 0.649 nan 8.150 nan 0.000 0.414 25 V N -0.989 119.041 119.914 0.193 0.000 3.012 25 V HA 1.015 5.135 4.120 -0.000 0.000 0.307 25 V C -0.099 176.200 176.094 0.341 0.000 1.166 25 V CA -0.061 62.348 62.300 0.181 0.000 0.974 25 V CB 1.457 33.377 31.823 0.160 0.000 1.040 25 V HN 1.805 nan 8.190 nan 0.000 0.428 26 G N 1.288 110.065 108.800 -0.039 0.000 2.620 26 G HA2 0.760 4.720 3.960 -0.000 0.000 0.301 26 G HA3 0.760 4.720 3.960 -0.000 0.000 0.301 26 G C -2.131 172.561 174.900 -0.347 0.000 1.347 26 G CA -0.675 44.271 45.100 -0.257 0.000 0.971 26 G HN 0.708 nan 8.290 nan 0.000 0.488 27 Y N -0.558 119.811 120.300 0.115 0.000 2.693 27 Y HA 0.726 5.276 4.550 -0.000 0.000 0.331 27 Y C -0.122 176.097 175.900 0.531 0.000 1.092 27 Y CA -1.098 57.252 58.100 0.417 0.000 1.131 27 Y CB 2.690 41.347 38.460 0.329 0.000 1.318 27 Y HN 0.377 nan 8.280 nan 0.000 0.510 28 V N 2.146 122.440 119.914 0.634 0.000 2.555 28 V HA 0.273 4.392 4.120 -0.000 0.000 0.283 28 V C -0.833 175.516 176.094 0.425 0.000 1.020 28 V CA -1.043 61.486 62.300 0.383 0.000 0.883 28 V CB 0.736 32.684 31.823 0.208 0.000 1.030 28 V HN 0.948 nan 8.190 nan 0.000 0.448 29 D N 2.623 123.231 120.400 0.347 0.000 3.396 29 D HA -0.208 4.432 4.640 -0.000 0.000 0.196 29 D C 0.362 176.871 176.300 0.349 0.000 1.347 29 D CA 1.248 55.422 54.000 0.289 0.000 1.106 29 D CB -0.128 40.873 40.800 0.335 0.000 0.619 29 D HN 0.617 nan 8.370 nan 0.000 0.728 30 D N 0.667 121.273 120.400 0.343 0.000 2.324 30 D HA 0.045 4.684 4.640 -0.000 0.000 0.235 30 D C 0.125 176.897 176.300 0.786 0.000 1.095 30 D CA 0.751 55.022 54.000 0.451 0.000 0.871 30 D CB -0.012 40.950 40.800 0.269 0.000 0.906 30 D HN 0.070 nan 8.370 nan 0.000 0.522 31 T N 0.835 115.850 114.554 0.768 0.000 2.795 31 T HA 0.213 4.562 4.350 -0.000 0.000 0.282 31 T C 0.025 174.970 174.700 0.408 0.000 0.980 31 T CA -0.573 61.885 62.100 0.597 0.000 1.012 31 T CB 2.513 71.705 68.868 0.540 0.000 0.936 31 T HN 0.001 nan 8.240 nan 0.000 0.457 32 Q N 2.268 122.025 119.800 -0.071 0.000 2.230 32 Q HA 0.468 4.808 4.340 -0.000 0.000 0.248 32 Q C -0.401 175.524 176.000 -0.126 0.000 0.915 32 Q CA -0.582 54.853 55.803 -0.614 0.000 0.900 32 Q CB 0.535 28.716 28.738 -0.929 0.000 1.229 32 Q HN 0.784 nan 8.270 nan 0.000 0.439 33 F N 1.217 120.989 119.950 -0.297 0.000 2.883 33 F HA 0.330 4.857 4.527 -0.000 0.000 0.351 33 F C -0.596 175.106 175.800 -0.162 0.000 0.970 33 F CA -0.315 57.485 58.000 -0.334 0.000 1.130 33 F CB 0.244 38.929 39.000 -0.524 0.000 1.015 33 F HN 0.250 nan 8.300 nan 0.000 0.585 34 V N -0.224 119.270 119.914 -0.699 0.000 3.102 34 V HA 0.796 4.916 4.120 -0.000 0.000 0.312 34 V C -0.841 175.145 176.094 -0.180 0.000 1.135 34 V CA -1.018 61.108 62.300 -0.290 0.000 1.022 34 V CB 2.045 33.705 31.823 -0.272 0.000 1.056 34 V HN 0.552 nan 8.190 nan 0.000 0.436 35 R N 1.822 122.323 120.500 0.002 0.000 2.629 35 R HA 0.653 4.993 4.340 -0.000 0.000 0.266 35 R C -2.793 173.595 176.300 0.146 0.000 1.051 35 R CA -0.397 55.723 56.100 0.034 0.000 0.895 35 R CB 2.537 32.825 30.300 -0.021 0.000 1.246 35 R HN 0.997 nan 8.270 nan 0.000 0.459 36 F N 2.693 122.631 119.950 -0.020 0.000 2.615 36 F HA 0.436 4.963 4.527 -0.000 0.000 0.312 36 F C -1.958 173.837 175.800 -0.008 0.000 1.119 36 F CA -0.682 57.324 58.000 0.009 0.000 0.979 36 F CB 2.077 41.096 39.000 0.032 0.000 1.266 36 F HN 0.576 nan 8.300 nan 0.000 0.444 37 D N 2.834 122.815 120.400 -0.698 0.000 2.602 37 D HA 0.213 4.853 4.640 -0.000 0.000 0.245 37 D C 0.492 176.456 176.300 -0.560 0.000 1.325 37 D CA 0.337 54.119 54.000 -0.363 0.000 0.952 37 D CB 2.054 42.726 40.800 -0.213 0.000 1.317 37 D HN 0.581 nan 8.370 nan 0.000 0.577 38 S N 3.411 119.034 115.700 -0.127 0.000 2.378 38 S HA -0.262 4.208 4.470 -0.000 0.000 0.221 38 S C 1.238 175.789 174.600 -0.082 0.000 1.037 38 S CA 1.721 59.927 58.200 0.010 0.000 1.069 38 S CB -0.450 62.919 63.200 0.281 0.000 1.006 38 S HN 0.465 nan 8.310 nan 0.000 0.423 39 D N 2.890 123.272 120.400 -0.029 0.000 2.254 39 D HA 0.025 4.665 4.640 -0.000 0.000 0.201 39 D C 0.958 177.210 176.300 -0.080 0.000 0.998 39 D CA 1.319 55.296 54.000 -0.037 0.000 0.885 39 D CB -0.662 40.125 40.800 -0.021 0.000 0.915 39 D HN 0.690 nan 8.370 nan 0.000 0.460 40 A N 0.534 123.268 122.820 -0.143 0.000 2.770 40 A HA 0.415 4.735 4.320 -0.000 0.000 0.292 40 A C 0.556 178.051 177.584 -0.148 0.000 1.604 40 A CA 0.139 52.082 52.037 -0.156 0.000 1.271 40 A CB -0.737 18.132 19.000 -0.218 0.000 1.075 40 A HN 0.193 nan 8.150 nan 0.000 0.573 41 A N 2.578 125.344 122.820 -0.090 0.000 2.519 41 A HA 0.368 4.688 4.320 -0.000 0.000 0.275 41 A C 1.216 178.756 177.584 -0.073 0.000 1.082 41 A CA 1.122 53.120 52.037 -0.066 0.000 0.841 41 A CB -0.417 18.557 19.000 -0.043 0.000 0.984 41 A HN 2.053 nan 8.150 nan 0.000 0.531 42 S N 1.194 116.847 115.700 -0.079 0.000 3.395 42 S HA -0.088 4.382 4.470 -0.000 0.000 0.110 42 S C 0.105 174.673 174.600 -0.053 0.000 0.765 42 S CA 0.552 58.714 58.200 -0.063 0.000 1.525 42 S CB -0.877 62.275 63.200 -0.080 0.000 0.923 42 S HN 1.012 nan 8.310 nan 0.000 0.657 43 Q N 1.087 120.824 119.800 -0.105 0.000 2.383 43 Q HA -0.194 4.146 4.340 -0.000 0.000 0.370 43 Q C -0.123 175.976 176.000 0.166 0.000 1.315 43 Q CA 1.727 57.517 55.803 -0.022 0.000 1.158 43 Q CB -1.702 27.093 28.738 0.095 0.000 1.352 43 Q HN 0.803 nan 8.270 nan 0.000 0.346 44 R N -0.110 120.467 120.500 0.127 0.000 2.629 44 R HA 0.325 4.665 4.340 -0.000 0.000 0.266 44 R C -0.542 175.975 176.300 0.361 0.000 1.051 44 R CA -0.902 55.372 56.100 0.289 0.000 0.895 44 R CB 0.903 31.312 30.300 0.181 0.000 1.246 44 R HN 0.140 nan 8.270 nan 0.000 0.459 45 M N 3.651 123.501 119.600 0.417 0.000 3.102 45 M HA 0.075 4.555 4.480 -0.000 0.000 0.269 45 M C -0.672 175.904 176.300 0.461 0.000 1.551 45 M CA 0.933 56.468 55.300 0.392 0.000 1.629 45 M CB -0.648 32.093 32.600 0.236 0.000 1.324 45 M HN 0.506 nan 8.290 nan 0.000 0.509 46 E N 4.559 124.940 120.200 0.300 0.000 2.366 46 E HA 0.240 4.589 4.350 -0.000 0.000 0.266 46 E C -2.098 174.672 176.600 0.283 0.000 1.051 46 E CA -1.434 55.100 56.400 0.224 0.000 0.884 46 E CB 0.435 30.172 29.700 0.062 0.000 1.006 46 E HN 0.374 nan 8.360 nan 0.000 0.417 47 P HA 0.216 nan 4.420 nan 0.000 0.278 47 P C -0.461 176.840 177.300 0.001 0.000 1.258 47 P CA -0.476 62.741 63.100 0.196 0.000 0.811 47 P CB 1.054 32.760 31.700 0.011 0.000 1.063 48 R N -0.345 120.122 120.500 -0.055 0.000 2.527 48 R HA 0.542 4.882 4.340 -0.000 0.000 0.402 48 R C -0.218 175.990 176.300 -0.153 0.000 0.933 48 R CA -0.333 55.703 56.100 -0.107 0.000 1.171 48 R CB 0.369 30.592 30.300 -0.129 0.000 1.612 48 R HN 0.559 nan 8.270 nan 0.000 0.546 49 A N 1.118 123.798 122.820 -0.233 0.000 2.455 49 A HA 0.642 4.962 4.320 -0.000 0.000 0.300 49 A C -2.292 175.041 177.584 -0.419 0.000 1.040 49 A CA -1.262 50.534 52.037 -0.402 0.000 0.697 49 A CB 2.078 20.594 19.000 -0.807 0.000 1.265 49 A HN -0.186 nan 8.150 nan 0.000 0.407 50 P HA -0.176 nan 4.420 nan 0.000 0.215 50 P C 1.403 178.679 177.300 -0.039 0.000 1.157 50 P CA 2.000 65.044 63.100 -0.094 0.000 0.874 50 P CB -0.083 31.635 31.700 0.030 0.000 0.790 51 W N -1.201 120.143 121.300 0.073 0.000 2.611 51 W HA 0.023 4.683 4.660 -0.000 0.000 0.251 51 W C 0.863 177.468 176.519 0.143 0.000 1.265 51 W CA 0.407 57.804 57.345 0.087 0.000 1.295 51 W CB -1.619 27.884 29.460 0.072 0.000 1.129 51 W HN -0.178 nan 8.180 nan 0.000 0.630 52 V N 1.550 121.379 119.914 -0.143 0.000 2.725 52 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 52 V C 2.211 178.488 176.094 0.305 0.000 1.058 52 V CA 1.756 64.118 62.300 0.104 0.000 1.080 52 V CB -0.712 31.123 31.823 0.019 0.000 0.713 52 V HN 0.057 nan 8.190 nan 0.000 0.465 53 E N 0.702 120.962 120.200 0.100 0.000 2.209 53 E HA -0.234 4.115 4.350 -0.000 0.000 0.196 53 E C 1.431 178.072 176.600 0.069 0.000 0.993 53 E CA 0.843 57.220 56.400 -0.038 0.000 0.819 53 E CB -0.242 29.365 29.700 -0.155 0.000 0.745 53 E HN 0.680 nan 8.360 nan 0.000 0.477 54 Q N 1.098 120.974 119.800 0.126 0.000 2.294 54 Q HA 0.007 4.347 4.340 -0.000 0.000 0.207 54 Q C -0.149 175.957 176.000 0.176 0.000 0.887 54 Q CA 0.349 56.229 55.803 0.129 0.000 0.987 54 Q CB -0.021 28.799 28.738 0.137 0.000 1.101 54 Q HN 0.122 nan 8.270 nan 0.000 0.447 55 E N -0.014 120.345 120.200 0.265 0.000 2.235 55 E HA 0.389 4.739 4.350 -0.000 0.000 0.265 55 E C 0.304 177.147 176.600 0.405 0.000 0.940 55 E CA -0.438 56.164 56.400 0.336 0.000 0.819 55 E CB 1.458 31.361 29.700 0.338 0.000 1.206 55 E HN 0.297 nan 8.360 nan 0.000 0.409 56 G N 1.592 110.603 108.800 0.350 0.000 2.518 56 G HA2 0.034 3.994 3.960 -0.000 0.000 0.284 56 G HA3 0.034 3.994 3.960 -0.000 0.000 0.284 56 G C -1.467 173.690 174.900 0.429 0.000 1.362 56 G CA -0.216 45.082 45.100 0.329 0.000 1.065 56 G HN 0.374 nan 8.290 nan 0.000 0.561 57 P HA 0.032 nan 4.420 nan 0.000 0.214 57 P C 1.232 178.712 177.300 0.299 0.000 1.163 57 P CA 1.194 64.460 63.100 0.278 0.000 0.881 57 P CB 0.296 32.102 31.700 0.177 0.000 0.775 58 E N -0.810 119.528 120.200 0.230 0.000 2.077 58 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 58 E C 2.256 178.945 176.600 0.148 0.000 0.989 58 E CA 0.890 57.390 56.400 0.167 0.000 0.800 58 E CB -0.893 28.884 29.700 0.128 0.000 0.746 58 E HN 0.178 nan 8.360 nan 0.000 0.452 59 Y N 0.273 120.602 120.300 0.049 0.000 2.132 59 Y HA -0.265 4.285 4.550 -0.000 0.000 0.280 59 Y C 1.001 176.683 175.900 -0.363 0.000 1.193 59 Y CA 1.676 59.669 58.100 -0.178 0.000 1.157 59 Y CB -0.327 37.988 38.460 -0.242 0.000 0.966 59 Y HN 0.089 nan 8.280 nan 0.000 0.511 60 W N 0.655 122.172 121.300 0.361 0.000 3.438 60 W HA 0.146 4.806 4.660 -0.000 0.000 0.322 60 W C 1.229 177.819 176.519 0.119 0.000 1.261 60 W CA 0.205 57.701 57.345 0.253 0.000 1.788 60 W CB 0.222 29.819 29.460 0.229 0.000 1.065 60 W HN 0.088 nan 8.180 nan 0.000 0.715 61 D N -1.300 119.193 120.400 0.156 0.000 2.526 61 D HA 0.023 4.663 4.640 -0.000 0.000 0.293 61 D C 2.237 178.530 176.300 -0.012 0.000 1.081 61 D CA 0.086 54.142 54.000 0.093 0.000 0.924 61 D CB 0.360 41.222 40.800 0.104 0.000 1.498 61 D HN -0.047 nan 8.370 nan 0.000 0.497 62 R N 1.530 121.981 120.500 -0.082 0.000 2.088 62 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 62 R C 1.949 178.121 176.300 -0.214 0.000 1.136 62 R CA 1.081 57.090 56.100 -0.151 0.000 0.926 62 R CB -0.584 29.591 30.300 -0.209 0.000 0.837 62 R HN 0.245 nan 8.270 nan 0.000 0.429 63 E N 0.203 120.208 120.200 -0.326 0.000 2.097 63 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 63 E C 1.985 178.458 176.600 -0.211 0.000 1.000 63 E CA 1.717 57.917 56.400 -0.333 0.000 0.804 63 E CB -0.574 28.872 29.700 -0.423 0.000 0.740 63 E HN 0.381 nan 8.360 nan 0.000 0.454 64 T N 2.066 116.566 114.554 -0.090 0.000 2.684 64 T HA -0.136 4.213 4.350 -0.000 0.000 0.267 64 T C 1.826 176.466 174.700 -0.100 0.000 1.036 64 T CA 1.157 63.252 62.100 -0.008 0.000 1.148 64 T CB -0.065 68.864 68.868 0.103 0.000 0.863 64 T HN 0.083 nan 8.240 nan 0.000 0.436 65 R N 1.640 122.082 120.500 -0.098 0.000 2.097 65 R HA -0.070 4.270 4.340 -0.000 0.000 0.236 65 R C 2.319 178.499 176.300 -0.201 0.000 1.135 65 R CA 1.174 57.205 56.100 -0.115 0.000 0.934 65 R CB -1.282 28.961 30.300 -0.095 0.000 0.846 65 R HN 0.423 nan 8.270 nan 0.000 0.431 66 N N 0.570 119.128 118.700 -0.238 0.000 2.036 66 N HA -0.174 4.565 4.740 -0.000 0.000 0.199 66 N C 1.679 176.925 175.510 -0.441 0.000 1.036 66 N CA 1.718 54.589 53.050 -0.298 0.000 0.870 66 N CB -0.201 38.104 38.487 -0.304 0.000 1.055 66 N HN 0.143 nan 8.380 nan 0.000 0.436 67 M N 1.286 120.526 119.600 -0.601 0.000 2.358 67 M HA -0.065 4.414 4.480 -0.000 0.000 0.264 67 M C 1.703 177.482 176.300 -0.868 0.000 1.064 67 M CA 1.014 55.671 55.300 -1.072 0.000 1.093 67 M CB -0.722 30.707 32.600 -1.952 0.000 1.401 67 M HN 0.143 nan 8.290 nan 0.000 0.440 68 K N 0.076 120.204 120.400 -0.453 0.000 1.980 68 K HA -0.065 4.255 4.320 -0.000 0.000 0.208 68 K C 1.999 178.447 176.600 -0.252 0.000 1.043 68 K CA 1.944 58.097 56.287 -0.224 0.000 0.938 68 K CB -0.692 31.742 32.500 -0.109 0.000 0.724 68 K HN 0.383 nan 8.250 nan 0.000 0.438 69 T N 0.252 114.662 114.554 -0.240 0.000 2.803 69 T HA -0.172 4.178 4.350 -0.000 0.000 0.269 69 T C 1.855 176.386 174.700 -0.280 0.000 1.052 69 T CA 1.452 63.428 62.100 -0.207 0.000 1.136 69 T CB -0.197 68.569 68.868 -0.169 0.000 0.864 69 T HN 0.142 nan 8.240 nan 0.000 0.467 70 E N 1.110 121.037 120.200 -0.454 0.000 2.107 70 E HA -0.028 4.322 4.350 -0.000 0.000 0.191 70 E C 2.271 178.393 176.600 -0.795 0.000 0.982 70 E CA 1.101 57.112 56.400 -0.650 0.000 0.809 70 E CB -0.627 28.488 29.700 -0.975 0.000 0.756 70 E HN 0.477 nan 8.360 nan 0.000 0.459 71 T N 0.875 114.992 114.554 -0.728 0.000 3.035 71 T HA -0.056 4.294 4.350 -0.000 0.000 0.268 71 T C 1.437 176.049 174.700 -0.147 0.000 1.109 71 T CA 0.525 62.415 62.100 -0.349 0.000 1.119 71 T CB 0.008 68.836 68.868 -0.067 0.000 0.900 71 T HN 0.111 nan 8.240 nan 0.000 0.503 72 Q N 1.265 120.959 119.800 -0.176 0.000 2.033 72 Q HA 0.025 4.365 4.340 -0.000 0.000 0.196 72 Q C 2.158 178.116 176.000 -0.069 0.000 0.970 72 Q CA 1.236 56.981 55.803 -0.096 0.000 0.828 72 Q CB -0.415 28.262 28.738 -0.101 0.000 0.895 72 Q HN 0.437 nan 8.270 nan 0.000 0.440 73 N N 1.091 119.738 118.700 -0.088 0.000 2.244 73 N HA -0.093 4.647 4.740 -0.000 0.000 0.183 73 N C 1.619 177.129 175.510 0.000 0.000 1.016 73 N CA 1.174 54.200 53.050 -0.041 0.000 0.866 73 N CB -0.355 38.111 38.487 -0.036 0.000 0.980 73 N HN 0.260 nan 8.380 nan 0.000 0.430 74 A N 1.448 124.277 122.820 0.014 0.000 1.935 74 A HA -0.232 4.088 4.320 -0.000 0.000 0.224 74 A C -0.203 177.429 177.584 0.081 0.000 1.324 74 A CA 2.200 54.297 52.037 0.100 0.000 0.686 74 A CB -1.831 17.260 19.000 0.152 0.000 0.837 74 A HN 0.273 nan 8.150 nan 0.000 0.481 75 P HA -0.054 nan 4.420 nan 0.000 0.218 75 P C 1.542 178.850 177.300 0.012 0.000 1.149 75 P CA 1.399 64.522 63.100 0.038 0.000 0.817 75 P CB -0.131 31.584 31.700 0.026 0.000 0.785 76 V N 0.115 120.028 119.914 -0.002 0.000 2.255 76 V HA -0.197 3.923 4.120 -0.000 0.000 0.243 76 V C 2.160 178.225 176.094 -0.049 0.000 1.038 76 V CA 1.852 64.135 62.300 -0.029 0.000 1.008 76 V CB -1.395 30.412 31.823 -0.028 0.000 0.645 76 V HN 0.094 nan 8.190 nan 0.000 0.449 77 N N 0.390 119.077 118.700 -0.021 0.000 2.137 77 N HA -0.151 4.589 4.740 -0.000 0.000 0.190 77 N C 1.789 177.248 175.510 -0.085 0.000 1.017 77 N CA 1.525 54.550 53.050 -0.041 0.000 0.859 77 N CB -0.355 38.150 38.487 0.029 0.000 1.002 77 N HN 0.423 nan 8.380 nan 0.000 0.428 78 L N 0.818 122.027 121.223 -0.022 0.000 2.023 78 L HA -0.052 4.288 4.340 -0.000 0.000 0.205 78 L C 2.554 179.381 176.870 -0.072 0.000 1.073 78 L CA 0.895 55.732 54.840 -0.005 0.000 0.745 78 L CB -0.316 41.796 42.059 0.087 0.000 0.900 78 L HN 0.054 nan 8.230 nan 0.000 0.435 79 R N -0.468 119.993 120.500 -0.065 0.000 2.103 79 R HA -0.157 4.183 4.340 -0.000 0.000 0.242 79 R C 2.248 178.433 176.300 -0.191 0.000 1.142 79 R CA 1.980 58.025 56.100 -0.091 0.000 0.960 79 R CB -0.771 29.488 30.300 -0.069 0.000 0.858 79 R HN 0.388 nan 8.270 nan 0.000 0.439 80 T N 1.635 116.033 114.554 -0.260 0.000 2.746 80 T HA -0.085 4.264 4.350 -0.000 0.000 0.267 80 T C 1.921 176.213 174.700 -0.680 0.000 1.039 80 T CA 0.967 62.777 62.100 -0.483 0.000 1.142 80 T CB -0.134 68.459 68.868 -0.460 0.000 0.866 80 T HN 0.143 nan 8.240 nan 0.000 0.444 81 L N 0.227 121.162 121.223 -0.480 0.000 2.131 81 L HA -0.046 4.294 4.340 -0.000 0.000 0.210 81 L C 2.367 179.042 176.870 -0.325 0.000 1.092 81 L CA 0.581 55.133 54.840 -0.480 0.000 0.759 81 L CB -0.403 41.237 42.059 -0.697 0.000 0.903 81 L HN 0.206 nan 8.230 nan 0.000 0.435 82 L N -0.249 120.828 121.223 -0.244 0.000 2.093 82 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 82 L C 2.661 179.474 176.870 -0.096 0.000 1.085 82 L CA 1.566 56.332 54.840 -0.123 0.000 0.755 82 L CB -0.611 41.400 42.059 -0.080 0.000 0.904 82 L HN 0.126 nan 8.230 nan 0.000 0.435 83 R N -1.744 118.636 120.500 -0.201 0.000 2.082 83 R HA -0.226 4.114 4.340 -0.000 0.000 0.228 83 R C 2.337 178.576 176.300 -0.102 0.000 1.140 83 R CA 2.069 58.059 56.100 -0.183 0.000 0.920 83 R CB -0.586 29.527 30.300 -0.312 0.000 0.828 83 R HN 0.254 nan 8.270 nan 0.000 0.430 84 Y N -0.414 119.780 120.300 -0.177 0.000 2.096 84 Y HA -0.281 4.269 4.550 -0.000 0.000 0.278 84 Y C 2.144 177.876 175.900 -0.281 0.000 1.192 84 Y CA 1.346 59.284 58.100 -0.270 0.000 1.143 84 Y CB -1.000 37.211 38.460 -0.414 0.000 0.963 84 Y HN 0.254 nan 8.280 nan 0.000 0.505 85 Y N -0.527 119.811 120.300 0.063 0.000 2.546 85 Y HA 0.039 4.589 4.550 -0.000 0.000 0.287 85 Y C 1.049 176.967 175.900 0.030 0.000 1.158 85 Y CA 0.319 58.444 58.100 0.042 0.000 1.307 85 Y CB -0.504 37.979 38.460 0.038 0.000 1.036 85 Y HN 0.174 nan 8.280 nan 0.000 0.532 86 N N 1.196 119.968 118.700 0.121 0.000 2.746 86 N HA -0.210 4.530 4.740 -0.000 0.000 0.250 86 N C -0.937 174.626 175.510 0.088 0.000 1.055 86 N CA 0.611 53.709 53.050 0.079 0.000 0.699 86 N CB -0.988 37.543 38.487 0.073 0.000 0.919 86 N HN 0.503 nan 8.380 nan 0.000 0.548 87 Q N -0.872 118.977 119.800 0.081 0.000 2.486 87 Q HA 0.596 4.936 4.340 -0.000 0.000 0.274 87 Q C -0.234 175.810 176.000 0.074 0.000 1.076 87 Q CA -0.894 54.961 55.803 0.087 0.000 0.872 87 Q CB 1.377 30.171 28.738 0.093 0.000 1.383 87 Q HN 0.242 nan 8.270 nan 0.000 0.478 88 S N -0.475 115.286 115.700 0.102 0.000 2.646 88 S HA 0.101 4.571 4.470 -0.000 0.000 0.276 88 S C 0.136 174.804 174.600 0.113 0.000 1.222 88 S CA -0.316 57.937 58.200 0.088 0.000 1.014 88 S CB 0.735 63.981 63.200 0.077 0.000 0.991 88 S HN 0.558 nan 8.310 nan 0.000 0.533 89 E N 1.818 122.065 120.200 0.078 0.000 2.502 89 E HA 0.193 4.543 4.350 -0.000 0.000 0.194 89 E C 1.521 178.168 176.600 0.078 0.000 1.062 89 E CA 0.523 56.973 56.400 0.082 0.000 0.867 89 E CB -0.091 29.638 29.700 0.049 0.000 0.888 89 E HN 0.603 nan 8.360 nan 0.000 0.510 90 A N 1.131 123.994 122.820 0.072 0.000 1.824 90 A HA 0.062 4.381 4.320 -0.000 0.000 0.215 90 A C 1.715 179.317 177.584 0.029 0.000 1.209 90 A CA 1.234 53.298 52.037 0.045 0.000 0.614 90 A CB -1.225 17.797 19.000 0.038 0.000 0.852 90 A HN 0.350 nan 8.150 nan 0.000 0.447 91 G N -1.169 107.645 108.800 0.024 0.000 2.716 91 G HA2 0.379 4.339 3.960 -0.000 0.000 0.251 91 G HA3 0.379 4.339 3.960 -0.000 0.000 0.251 91 G C 0.061 174.855 174.900 -0.177 0.000 1.224 91 G CA 0.526 45.569 45.100 -0.094 0.000 0.891 91 G HN 0.486 nan 8.290 nan 0.000 0.561 92 S N -0.685 114.820 115.700 -0.326 0.000 2.509 92 S HA 0.598 5.068 4.470 -0.000 0.000 0.297 92 S C -0.678 173.584 174.600 -0.564 0.000 1.118 92 S CA -0.728 57.312 58.200 -0.267 0.000 1.074 92 S CB 0.492 63.603 63.200 -0.147 0.000 1.038 92 S HN 0.565 nan 8.310 nan 0.000 0.498 93 H N 0.961 120.018 119.070 -0.022 0.000 2.946 93 H HA 0.491 5.047 4.556 -0.000 0.000 0.365 93 H C -0.732 174.568 175.328 -0.045 0.000 1.197 93 H CA -0.557 55.437 56.048 -0.092 0.000 1.131 93 H CB 1.874 31.622 29.762 -0.023 0.000 1.849 93 H HN 0.490 nan 8.280 nan 0.000 0.555 94 T N 1.809 116.368 114.554 0.009 0.000 2.908 94 T HA 0.466 4.816 4.350 -0.000 0.000 0.290 94 T C -0.389 174.401 174.700 0.150 0.000 1.034 94 T CA -0.772 61.365 62.100 0.062 0.000 1.010 94 T CB 1.662 70.536 68.868 0.009 0.000 1.068 94 T HN 0.286 nan 8.240 nan 0.000 0.481 95 L N 2.504 123.852 121.223 0.208 0.000 2.457 95 L HA 0.451 4.791 4.340 -0.000 0.000 0.266 95 L C -1.073 175.945 176.870 0.247 0.000 0.979 95 L CA -0.510 54.494 54.840 0.274 0.000 0.857 95 L CB 1.488 43.713 42.059 0.277 0.000 1.213 95 L HN 0.665 nan 8.230 nan 0.000 0.418 96 Q N 4.167 124.105 119.800 0.231 0.000 2.235 96 Q HA 0.568 4.908 4.340 -0.000 0.000 0.256 96 Q C -0.927 175.157 176.000 0.140 0.000 0.951 96 Q CA -0.606 55.309 55.803 0.187 0.000 0.890 96 Q CB 2.832 31.660 28.738 0.151 0.000 1.279 96 Q HN 0.452 nan 8.270 nan 0.000 0.444 97 R N 2.341 122.857 120.500 0.027 0.000 2.628 97 R HA 0.493 4.833 4.340 -0.000 0.000 0.288 97 R C -1.629 174.483 176.300 -0.313 0.000 0.980 97 R CA -0.623 55.286 56.100 -0.319 0.000 0.891 97 R CB 1.425 31.431 30.300 -0.491 0.000 1.188 97 R HN 0.540 nan 8.270 nan 0.000 0.450 98 M N 5.718 125.097 119.600 -0.368 0.000 2.093 98 M HA 0.349 4.829 4.480 -0.000 0.000 0.297 98 M C -1.962 174.169 176.300 -0.282 0.000 0.938 98 M CA -0.650 54.426 55.300 -0.373 0.000 0.920 98 M CB 1.499 33.927 32.600 -0.286 0.000 1.517 98 M HN 0.414 nan 8.290 nan 0.000 0.427 99 V N 3.625 123.388 119.914 -0.251 0.000 2.914 99 V HA 1.053 5.173 4.120 -0.000 0.000 0.314 99 V C 0.365 176.526 176.094 0.111 0.000 1.084 99 V CA -0.204 62.079 62.300 -0.029 0.000 0.963 99 V CB 1.934 33.718 31.823 -0.065 0.000 1.025 99 V HN 1.029 nan 8.190 nan 0.000 0.432 100 G N 0.968 109.929 108.800 0.269 0.000 2.327 100 G HA2 0.517 4.477 3.960 -0.000 0.000 0.291 100 G HA3 0.517 4.477 3.960 -0.000 0.000 0.291 100 G C -1.094 174.009 174.900 0.339 0.000 1.290 100 G CA 0.103 45.386 45.100 0.305 0.000 0.857 100 G HN 1.607 nan 8.290 nan 0.000 0.520 101 c N -1.210 117.565 118.600 0.291 0.000 3.288 101 c HA 0.911 5.481 4.570 -0.000 0.000 0.318 101 c C -1.615 172.615 174.090 0.234 0.000 1.356 101 c CA -1.129 55.340 56.329 0.232 0.000 1.359 101 c CB 1.569 44.144 42.510 0.109 0.000 1.688 101 c HN 0.837 nan 8.230 nan 0.000 0.467 102 D N 1.183 121.696 120.400 0.189 0.000 2.433 102 D HA 0.808 5.448 4.640 -0.000 0.000 0.236 102 D C -0.815 175.545 176.300 0.099 0.000 1.026 102 D CA -0.237 53.863 54.000 0.165 0.000 0.884 102 D CB 1.791 42.705 40.800 0.190 0.000 1.384 102 D HN 0.489 nan 8.370 nan 0.000 0.477 103 L N 0.679 121.960 121.223 0.097 0.000 2.401 103 L HA 0.641 4.981 4.340 -0.000 0.000 0.266 103 L C 0.872 177.775 176.870 0.054 0.000 0.991 103 L CA -0.797 54.086 54.840 0.071 0.000 0.818 103 L CB 1.384 43.496 42.059 0.089 0.000 1.321 103 L HN 0.432 nan 8.230 nan 0.000 0.413 104 G N 1.547 110.366 108.800 0.032 0.000 2.528 104 G HA2 0.556 4.516 3.960 -0.000 0.000 0.289 104 G HA3 0.556 4.516 3.960 -0.000 0.000 0.289 104 G C -2.421 172.492 174.900 0.021 0.000 1.192 104 G CA -1.026 44.082 45.100 0.014 0.000 0.921 104 G HN 0.462 nan 8.290 nan 0.000 0.512 105 P HA 0.098 nan 4.420 nan 0.000 0.263 105 P C -0.661 176.650 177.300 0.019 0.000 1.345 105 P CA 0.489 63.599 63.100 0.016 0.000 1.119 105 P CB 0.493 32.189 31.700 -0.007 0.000 1.363 106 D N 2.171 122.588 120.400 0.029 0.000 2.404 106 D HA -0.068 4.571 4.640 -0.000 0.000 0.754 106 D C 1.039 177.349 176.300 0.016 0.000 0.396 106 D CA 0.688 54.698 54.000 0.016 0.000 1.253 106 D CB -0.783 40.021 40.800 0.007 0.000 1.156 106 D HN 0.393 nan 8.370 nan 0.000 0.335 107 G N 1.195 110.011 108.800 0.026 0.000 2.909 107 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.198 107 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.198 107 G C 0.246 175.156 174.900 0.016 0.000 1.124 107 G CA 0.033 45.145 45.100 0.020 0.000 0.796 107 G HN 0.404 nan 8.290 nan 0.000 0.489 108 R N 0.421 120.925 120.500 0.007 0.000 2.756 108 R HA 0.404 4.743 4.340 -0.000 0.000 0.264 108 R C 0.413 176.716 176.300 0.005 0.000 1.026 108 R CA -0.348 55.753 56.100 0.001 0.000 1.121 108 R CB 0.430 30.727 30.300 -0.005 0.000 0.999 108 R HN 0.362 nan 8.270 nan 0.000 0.449 109 L N 2.528 123.749 121.223 -0.003 0.000 2.490 109 L HA -0.046 4.294 4.340 -0.000 0.000 0.274 109 L C 0.426 177.288 176.870 -0.013 0.000 1.201 109 L CA 0.727 55.563 54.840 -0.006 0.000 0.869 109 L CB 0.662 42.707 42.059 -0.024 0.000 1.123 109 L HN 0.598 nan 8.230 nan 0.000 0.484 110 L N 4.075 125.292 121.223 -0.009 0.000 2.609 110 L HA 0.448 4.788 4.340 -0.000 0.000 0.230 110 L C 0.345 177.186 176.870 -0.048 0.000 1.064 110 L CA 0.357 55.188 54.840 -0.015 0.000 0.873 110 L CB -0.060 42.005 42.059 0.009 0.000 1.139 110 L HN 0.845 nan 8.230 nan 0.000 0.490 111 R N -1.839 118.617 120.500 -0.075 0.000 2.824 111 R HA 0.506 4.846 4.340 -0.000 0.000 0.267 111 R C -1.427 174.718 176.300 -0.259 0.000 1.035 111 R CA -0.094 55.886 56.100 -0.200 0.000 0.887 111 R CB 0.314 30.460 30.300 -0.257 0.000 1.262 111 R HN -0.004 nan 8.270 nan 0.000 0.487 112 G N 1.696 110.262 108.800 -0.389 0.000 2.519 112 G HA2 0.671 4.631 3.960 -0.000 0.000 0.307 112 G HA3 0.671 4.631 3.960 -0.000 0.000 0.307 112 G C -1.875 172.734 174.900 -0.486 0.000 1.266 112 G CA -0.415 44.521 45.100 -0.273 0.000 0.970 112 G HN 0.318 nan 8.290 nan 0.000 0.481 113 Y N -0.540 119.788 120.300 0.047 0.000 2.570 113 Y HA 0.699 5.249 4.550 -0.000 0.000 0.345 113 Y C 0.046 175.981 175.900 0.058 0.000 1.014 113 Y CA -0.889 57.234 58.100 0.038 0.000 1.063 113 Y CB 3.060 41.527 38.460 0.012 0.000 1.272 113 Y HN 0.615 nan 8.280 nan 0.000 0.477 114 E N 1.852 122.198 120.200 0.244 0.000 3.140 114 E HA 0.233 4.583 4.350 -0.000 0.000 0.381 114 E C -1.998 174.783 176.600 0.303 0.000 0.989 114 E CA -0.564 55.962 56.400 0.210 0.000 0.728 114 E CB 0.399 30.274 29.700 0.293 0.000 1.403 114 E HN 0.594 nan 8.360 nan 0.000 0.435 115 Q N 2.537 122.410 119.800 0.122 0.000 2.472 115 Q HA 0.482 4.822 4.340 -0.000 0.000 0.281 115 Q C -1.274 174.751 176.000 0.042 0.000 0.997 115 Q CA -0.971 54.998 55.803 0.276 0.000 0.828 115 Q CB 1.277 30.160 28.738 0.242 0.000 1.443 115 Q HN 0.348 nan 8.270 nan 0.000 0.390 116 Y N -0.182 120.278 120.300 0.266 0.000 2.598 116 Y HA 0.882 5.432 4.550 -0.000 0.000 0.340 116 Y C -0.415 175.655 175.900 0.283 0.000 1.038 116 Y CA -0.833 57.423 58.100 0.260 0.000 1.100 116 Y CB 2.523 41.161 38.460 0.296 0.000 1.281 116 Y HN 0.906 nan 8.280 nan 0.000 0.488 117 A N 0.883 123.947 122.820 0.406 0.000 2.455 117 A HA 0.606 4.926 4.320 -0.000 0.000 0.300 117 A C -2.489 175.299 177.584 0.339 0.000 1.040 117 A CA -0.644 51.600 52.037 0.345 0.000 0.697 117 A CB 0.927 20.061 19.000 0.223 0.000 1.265 117 A HN 0.634 nan 8.150 nan 0.000 0.407 118 Y N 2.034 122.438 120.300 0.174 0.000 2.334 118 Y HA 0.439 4.989 4.550 -0.000 0.000 0.336 118 Y C -0.164 175.767 175.900 0.052 0.000 0.960 118 Y CA -0.711 57.434 58.100 0.076 0.000 1.164 118 Y CB 0.768 39.252 38.460 0.039 0.000 1.155 118 Y HN 0.874 nan 8.280 nan 0.000 0.478 119 D N 4.551 124.751 120.400 -0.334 0.000 2.723 119 D HA -0.190 4.450 4.640 -0.000 0.000 0.236 119 D C 1.210 177.442 176.300 -0.114 0.000 1.138 119 D CA 1.771 55.584 54.000 -0.311 0.000 0.676 119 D CB -1.201 39.303 40.800 -0.494 0.000 1.069 119 D HN 1.165 nan 8.370 nan 0.000 0.430 120 G N -1.114 107.674 108.800 -0.020 0.000 2.336 120 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.233 120 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.233 120 G C 0.528 175.460 174.900 0.054 0.000 1.053 120 G CA 0.693 45.803 45.100 0.017 0.000 0.625 120 G HN 0.528 nan 8.290 nan 0.000 0.511 121 K N 1.043 121.483 120.400 0.066 0.000 2.148 121 K HA 0.497 4.817 4.320 -0.000 0.000 0.239 121 K C -0.386 176.318 176.600 0.174 0.000 1.018 121 K CA -0.706 55.642 56.287 0.102 0.000 0.923 121 K CB 0.479 33.032 32.500 0.089 0.000 1.117 121 K HN 0.152 nan 8.250 nan 0.000 0.477 122 D N -0.048 120.455 120.400 0.172 0.000 2.368 122 D HA -0.003 4.637 4.640 -0.000 0.000 0.240 122 D C -0.024 176.458 176.300 0.303 0.000 1.169 122 D CA 0.345 54.472 54.000 0.212 0.000 0.906 122 D CB 0.477 41.366 40.800 0.149 0.000 1.187 122 D HN 0.450 nan 8.370 nan 0.000 0.435 123 Y N 0.170 120.577 120.300 0.178 0.000 3.208 123 Y HA 0.374 4.923 4.550 -0.000 0.000 0.205 123 Y C -0.542 175.394 175.900 0.060 0.000 0.923 123 Y CA -0.000 58.190 58.100 0.151 0.000 1.596 123 Y CB 0.766 39.339 38.460 0.188 0.000 1.478 123 Y HN 0.281 nan 8.280 nan 0.000 0.409 124 I N 0.823 121.401 120.570 0.014 0.000 2.827 124 I HA 0.673 4.843 4.170 -0.000 0.000 0.298 124 I C -1.679 174.621 176.117 0.305 0.000 1.235 124 I CA -0.725 60.525 61.300 -0.084 0.000 1.021 124 I CB 1.780 39.510 38.000 -0.449 0.000 1.259 124 I HN 0.288 nan 8.210 nan 0.000 0.427 125 A N 5.897 128.949 122.820 0.387 0.000 2.488 125 A HA 0.586 4.906 4.320 -0.000 0.000 0.295 125 A C -1.604 176.272 177.584 0.486 0.000 1.045 125 A CA -0.532 51.786 52.037 0.469 0.000 0.703 125 A CB 1.541 20.708 19.000 0.278 0.000 1.271 125 A HN 0.570 nan 8.150 nan 0.000 0.400 126 L N 2.507 123.944 121.223 0.356 0.000 2.455 126 L HA 0.224 4.564 4.340 -0.000 0.000 0.272 126 L C 0.188 176.960 176.870 -0.164 0.000 1.174 126 L CA 0.161 54.814 54.840 -0.312 0.000 0.869 126 L CB 0.028 41.870 42.059 -0.362 0.000 1.130 126 L HN 0.706 nan 8.230 nan 0.000 0.474 127 N N 3.427 121.980 118.700 -0.245 0.000 2.444 127 N HA -0.041 4.699 4.740 -0.000 0.000 0.255 127 N C 0.741 176.155 175.510 -0.161 0.000 1.255 127 N CA -0.041 52.926 53.050 -0.138 0.000 0.933 127 N CB 0.684 39.097 38.487 -0.123 0.000 1.143 127 N HN 0.737 nan 8.380 nan 0.000 0.453 128 E N 0.489 120.617 120.200 -0.120 0.000 2.284 128 E HA -0.253 4.097 4.350 -0.000 0.000 0.200 128 E C 0.374 176.890 176.600 -0.140 0.000 1.008 128 E CA 1.364 57.679 56.400 -0.141 0.000 0.829 128 E CB 0.105 29.744 29.700 -0.101 0.000 0.744 128 E HN 0.542 nan 8.360 nan 0.000 0.491 129 D N 0.035 120.356 120.400 -0.132 0.000 2.349 129 D HA -0.144 4.496 4.640 -0.000 0.000 0.224 129 D C 1.129 177.342 176.300 -0.145 0.000 1.029 129 D CA 0.244 54.173 54.000 -0.120 0.000 0.879 129 D CB -0.393 40.346 40.800 -0.101 0.000 0.906 129 D HN 0.387 nan 8.370 nan 0.000 0.528 130 L N -1.101 120.006 121.223 -0.193 0.000 4.137 130 L HA -0.301 4.039 4.340 -0.000 0.000 0.421 130 L C 1.071 177.805 176.870 -0.227 0.000 1.162 130 L CA 0.679 55.391 54.840 -0.214 0.000 0.978 130 L CB -1.493 40.483 42.059 -0.139 0.000 1.957 130 L HN 0.249 nan 8.230 nan 0.000 0.978 131 R N -1.317 119.034 120.500 -0.248 0.000 2.576 131 R HA 0.206 4.546 4.340 -0.000 0.000 0.237 131 R C 0.734 176.889 176.300 -0.242 0.000 0.917 131 R CA 0.812 56.794 56.100 -0.197 0.000 1.002 131 R CB 1.049 31.286 30.300 -0.105 0.000 1.428 131 R HN 0.438 nan 8.270 nan 0.000 0.603 132 S N -0.527 114.985 115.700 -0.314 0.000 2.638 132 S HA 0.621 5.091 4.470 -0.000 0.000 0.302 132 S C -1.038 173.322 174.600 -0.399 0.000 1.096 132 S CA -0.844 57.212 58.200 -0.240 0.000 0.953 132 S CB 1.560 64.707 63.200 -0.087 0.000 1.107 132 S HN 0.181 nan 8.310 nan 0.000 0.503 133 W N -0.030 121.293 121.300 0.038 0.000 2.719 133 W HA 0.646 5.306 4.660 -0.000 0.000 0.352 133 W C -0.480 176.033 176.519 -0.009 0.000 1.085 133 W CA -0.567 56.799 57.345 0.034 0.000 1.187 133 W CB 2.132 31.613 29.460 0.036 0.000 1.417 133 W HN 0.582 nan 8.180 nan 0.000 0.557 134 T N 2.016 116.724 114.554 0.257 0.000 2.890 134 T HA 0.615 4.965 4.350 -0.000 0.000 0.295 134 T C -0.693 174.033 174.700 0.043 0.000 0.993 134 T CA -0.502 61.663 62.100 0.109 0.000 0.979 134 T CB 0.842 69.760 68.868 0.083 0.000 0.967 134 T HN 0.487 nan 8.240 nan 0.000 0.441 135 A N 2.087 124.878 122.820 -0.048 0.000 2.292 135 A HA 0.808 5.127 4.320 -0.000 0.000 0.319 135 A C 1.393 178.901 177.584 -0.126 0.000 1.206 135 A CA -0.360 51.572 52.037 -0.175 0.000 0.835 135 A CB 0.596 19.430 19.000 -0.277 0.000 1.164 135 A HN 0.965 nan 8.150 nan 0.000 0.505 136 A N 2.308 125.047 122.820 -0.135 0.000 1.883 136 A HA 0.138 4.458 4.320 -0.000 0.000 0.217 136 A C 0.768 178.339 177.584 -0.022 0.000 1.186 136 A CA 2.200 54.216 52.037 -0.034 0.000 0.624 136 A CB -0.547 18.474 19.000 0.036 0.000 0.822 136 A HN 1.014 nan 8.150 nan 0.000 0.444 137 D N -4.789 115.573 120.400 -0.062 0.000 2.664 137 D HA 0.393 5.033 4.640 -0.000 0.000 0.292 137 D C 0.521 176.752 176.300 -0.114 0.000 1.214 137 D CA -0.025 53.958 54.000 -0.029 0.000 0.932 137 D CB 0.652 41.504 40.800 0.087 0.000 1.420 137 D HN -0.005 nan 8.370 nan 0.000 0.471 138 V N -0.575 119.286 119.914 -0.087 0.000 2.380 138 V HA -0.187 3.933 4.120 -0.000 0.000 0.251 138 V C 2.423 178.372 176.094 -0.241 0.000 1.063 138 V CA 2.215 64.432 62.300 -0.137 0.000 1.055 138 V CB -1.609 30.163 31.823 -0.085 0.000 0.657 138 V HN 0.726 nan 8.190 nan 0.000 0.455 139 A N 0.589 123.242 122.820 -0.278 0.000 1.873 139 A HA 0.016 4.336 4.320 -0.000 0.000 0.215 139 A C 2.449 179.670 177.584 -0.605 0.000 1.186 139 A CA 2.027 53.764 52.037 -0.501 0.000 0.616 139 A CB -0.966 17.480 19.000 -0.924 0.000 0.823 139 A HN 0.670 nan 8.150 nan 0.000 0.442 140 A N -0.785 121.716 122.820 -0.532 0.000 2.019 140 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 140 A C 2.014 179.158 177.584 -0.734 0.000 1.164 140 A CA 1.572 53.082 52.037 -0.879 0.000 0.644 140 A CB -0.571 17.777 19.000 -1.086 0.000 0.805 140 A HN 0.673 nan 8.150 nan 0.000 0.449 141 Q N -0.155 119.338 119.800 -0.511 0.000 2.234 141 Q HA -0.179 4.161 4.340 -0.000 0.000 0.206 141 Q C 1.700 177.420 176.000 -0.467 0.000 0.980 141 Q CA 1.207 56.766 55.803 -0.407 0.000 0.869 141 Q CB -0.215 28.359 28.738 -0.274 0.000 0.912 141 Q HN 0.683 nan 8.270 nan 0.000 0.436 142 N N -0.073 118.254 118.700 -0.622 0.000 2.013 142 N HA -0.145 4.595 4.740 -0.000 0.000 0.195 142 N C 1.817 176.956 175.510 -0.618 0.000 1.051 142 N CA 2.003 54.644 53.050 -0.682 0.000 0.851 142 N CB -0.522 37.185 38.487 -1.301 0.000 1.044 142 N HN 0.201 nan 8.380 nan 0.000 0.422 143 T N 1.763 115.855 114.554 -0.770 0.000 2.699 143 T HA -0.213 4.136 4.350 -0.000 0.000 0.268 143 T C 1.923 176.077 174.700 -0.910 0.000 1.036 143 T CA 1.301 62.916 62.100 -0.808 0.000 1.147 143 T CB -0.302 68.013 68.868 -0.922 0.000 0.862 143 T HN 0.377 nan 8.240 nan 0.000 0.446 144 Q N 0.975 120.323 119.800 -0.753 0.000 2.112 144 Q HA -0.218 4.122 4.340 -0.000 0.000 0.206 144 Q C 2.398 178.190 176.000 -0.345 0.000 0.987 144 Q CA 1.614 57.075 55.803 -0.571 0.000 0.858 144 Q CB -0.064 28.471 28.738 -0.338 0.000 0.905 144 Q HN 0.661 nan 8.270 nan 0.000 0.420 145 R N -0.550 119.787 120.500 -0.272 0.000 2.246 145 R HA 0.029 4.369 4.340 -0.000 0.000 0.199 145 R C 2.015 178.259 176.300 -0.093 0.000 0.984 145 R CA 0.868 56.887 56.100 -0.135 0.000 1.015 145 R CB -0.166 30.064 30.300 -0.117 0.000 0.930 145 R HN 0.031 nan 8.270 nan 0.000 0.475 146 K N 0.442 120.753 120.400 -0.149 0.000 2.057 146 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 146 K C 1.103 177.790 176.600 0.146 0.000 1.050 146 K CA 1.391 57.667 56.287 -0.018 0.000 0.935 146 K CB 0.001 32.477 32.500 -0.041 0.000 0.715 146 K HN 0.229 nan 8.250 nan 0.000 0.439 147 W N 1.683 122.825 121.300 -0.263 0.000 2.476 147 W HA 0.056 4.716 4.660 -0.000 0.000 0.281 147 W C 1.757 178.220 176.519 -0.093 0.000 1.230 147 W CA 0.214 57.397 57.345 -0.271 0.000 1.287 147 W CB -0.565 28.492 29.460 -0.671 0.000 1.108 147 W HN 0.211 nan 8.180 nan 0.000 0.567 148 E N 0.352 120.639 120.200 0.145 0.000 2.038 148 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 148 E C 2.314 178.995 176.600 0.135 0.000 1.000 148 E CA 1.619 58.138 56.400 0.198 0.000 0.803 148 E CB -0.449 29.332 29.700 0.134 0.000 0.750 148 E HN 0.098 nan 8.360 nan 0.000 0.448 149 A N 1.814 124.685 122.820 0.085 0.000 1.842 149 A HA -0.167 4.152 4.320 -0.000 0.000 0.217 149 A C 2.204 179.825 177.584 0.061 0.000 1.206 149 A CA 1.962 54.035 52.037 0.059 0.000 0.630 149 A CB -0.820 18.203 19.000 0.039 0.000 0.839 149 A HN 0.292 nan 8.150 nan 0.000 0.447 150 A N -0.568 122.290 122.820 0.063 0.000 2.324 150 A HA 0.354 4.674 4.320 -0.000 0.000 0.240 150 A C 0.160 177.767 177.584 0.039 0.000 1.347 150 A CA 0.704 52.764 52.037 0.038 0.000 1.036 150 A CB -1.202 17.809 19.000 0.019 0.000 0.917 150 A HN 0.583 nan 8.150 nan 0.000 0.519 151 D N -1.522 118.925 120.400 0.077 0.000 2.733 151 D HA -0.168 4.472 4.640 -0.000 0.000 0.228 151 D C 0.849 177.202 176.300 0.088 0.000 1.182 151 D CA 0.985 55.043 54.000 0.096 0.000 0.620 151 D CB -1.430 39.405 40.800 0.060 0.000 1.027 151 D HN 0.283 nan 8.370 nan 0.000 0.415 152 V N -0.429 119.538 119.914 0.087 0.000 2.720 152 V HA -0.228 3.892 4.120 -0.000 0.000 0.256 152 V C 2.399 178.601 176.094 0.178 0.000 1.082 152 V CA 1.943 64.224 62.300 -0.032 0.000 1.101 152 V CB -0.280 31.291 31.823 -0.420 0.000 0.693 152 V HN 0.610 nan 8.190 nan 0.000 0.479 153 A N -0.505 122.559 122.820 0.406 0.000 2.239 153 A HA -0.057 4.263 4.320 -0.000 0.000 0.209 153 A C 1.983 179.625 177.584 0.096 0.000 1.171 153 A CA 1.061 53.283 52.037 0.309 0.000 0.768 153 A CB -0.244 18.864 19.000 0.180 0.000 0.790 153 A HN 0.533 nan 8.150 nan 0.000 0.478 154 E N -0.624 119.628 120.200 0.087 0.000 2.132 154 E HA 0.025 4.375 4.350 -0.000 0.000 0.193 154 E C 2.267 178.892 176.600 0.041 0.000 0.951 154 E CA 1.107 57.533 56.400 0.045 0.000 0.843 154 E CB -0.342 29.380 29.700 0.038 0.000 0.807 154 E HN 0.429 nan 8.360 nan 0.000 0.467 155 S N 0.914 116.631 115.700 0.029 0.000 2.359 155 S HA -0.233 4.236 4.470 -0.000 0.000 0.222 155 S C 1.909 176.543 174.600 0.058 0.000 1.038 155 S CA 1.668 59.879 58.200 0.018 0.000 1.051 155 S CB -0.287 62.889 63.200 -0.040 0.000 0.944 155 S HN 0.137 nan 8.310 nan 0.000 0.433 156 M N 1.831 121.468 119.600 0.062 0.000 2.059 156 M HA -0.025 4.454 4.480 -0.000 0.000 0.259 156 M C 2.084 178.465 176.300 0.134 0.000 1.072 156 M CA 1.500 56.869 55.300 0.116 0.000 1.117 156 M CB -0.694 31.992 32.600 0.144 0.000 1.320 156 M HN 0.193 nan 8.290 nan 0.000 0.408 157 R N -0.412 120.126 120.500 0.063 0.000 2.139 157 R HA -0.182 4.158 4.340 -0.000 0.000 0.243 157 R C 1.800 178.124 176.300 0.041 0.000 1.145 157 R CA 1.735 57.848 56.100 0.022 0.000 0.976 157 R CB -0.417 29.871 30.300 -0.020 0.000 0.866 157 R HN 0.478 nan 8.270 nan 0.000 0.449 158 A N -0.041 122.819 122.820 0.066 0.000 1.897 158 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 158 A C 1.943 179.583 177.584 0.092 0.000 1.181 158 A CA 1.081 53.157 52.037 0.064 0.000 0.620 158 A CB -0.756 18.283 19.000 0.064 0.000 0.821 158 A HN 0.609 nan 8.150 nan 0.000 0.443 159 Y N 0.862 121.178 120.300 0.026 0.000 2.145 159 Y HA -0.170 4.380 4.550 -0.000 0.000 0.286 159 Y C 1.903 177.842 175.900 0.066 0.000 1.145 159 Y CA 1.819 59.947 58.100 0.046 0.000 1.148 159 Y CB -0.384 38.097 38.460 0.034 0.000 0.981 159 Y HN 0.209 nan 8.280 nan 0.000 0.507 160 L N 0.073 121.265 121.223 -0.051 0.000 1.989 160 L HA -0.231 4.109 4.340 -0.000 0.000 0.211 160 L C 2.277 179.070 176.870 -0.128 0.000 1.071 160 L CA 2.141 56.908 54.840 -0.123 0.000 0.749 160 L CB -0.676 41.394 42.059 0.018 0.000 0.890 160 L HN 0.253 nan 8.230 nan 0.000 0.431 161 E N -0.288 119.871 120.200 -0.067 0.000 2.358 161 E HA -0.023 4.327 4.350 -0.000 0.000 0.195 161 E C 1.675 178.245 176.600 -0.050 0.000 1.010 161 E CA 0.469 56.838 56.400 -0.051 0.000 0.856 161 E CB 0.059 29.739 29.700 -0.033 0.000 0.795 161 E HN 0.545 nan 8.360 nan 0.000 0.504 162 G N 0.897 109.660 108.800 -0.062 0.000 2.964 162 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.191 162 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.191 162 G C 1.011 175.882 174.900 -0.048 0.000 1.978 162 G CA -0.053 45.028 45.100 -0.032 0.000 0.861 162 G HN 0.033 nan 8.290 nan 0.000 0.584 163 Q N -0.817 118.964 119.800 -0.032 0.000 1.991 163 Q HA -0.311 4.029 4.340 -0.000 0.000 0.213 163 Q C 2.584 178.604 176.000 0.033 0.000 1.022 163 Q CA 2.190 58.037 55.803 0.073 0.000 0.877 163 Q CB -0.991 27.807 28.738 0.099 0.000 0.970 163 Q HN 0.471 nan 8.270 nan 0.000 0.414 164 c N 0.113 118.509 118.600 -0.340 0.000 2.353 164 c HA -0.202 4.367 4.570 -0.000 0.000 0.272 164 c C 2.754 176.870 174.090 0.043 0.000 1.165 164 c CA 1.402 57.644 56.329 -0.145 0.000 1.786 164 c CB -0.990 41.332 42.510 -0.313 0.000 2.071 164 c HN 0.478 nan 8.230 nan 0.000 0.451 165 V N 1.218 121.124 119.914 -0.014 0.000 2.594 165 V HA -0.142 3.978 4.120 -0.000 0.000 0.253 165 V C 2.467 178.579 176.094 0.029 0.000 1.069 165 V CA 2.108 64.419 62.300 0.018 0.000 1.082 165 V CB -0.688 31.129 31.823 -0.010 0.000 0.680 165 V HN 0.601 nan 8.190 nan 0.000 0.469 166 E N -0.980 119.243 120.200 0.037 0.000 2.021 166 E HA -0.177 4.173 4.350 -0.000 0.000 0.189 166 E C 2.052 178.622 176.600 -0.051 0.000 0.980 166 E CA 1.232 57.621 56.400 -0.019 0.000 0.803 166 E CB -0.413 29.273 29.700 -0.024 0.000 0.766 166 E HN 0.702 nan 8.360 nan 0.000 0.449 167 W N 1.442 122.726 121.300 -0.026 0.000 2.358 167 W HA -0.118 4.542 4.660 -0.000 0.000 0.303 167 W C 2.370 178.840 176.519 -0.081 0.000 1.208 167 W CA 0.617 57.917 57.345 -0.076 0.000 1.274 167 W CB -0.700 28.806 29.460 0.076 0.000 1.138 167 W HN 0.083 nan 8.180 nan 0.000 0.515 168 L N 1.203 122.637 121.223 0.353 0.000 2.021 168 L HA -0.179 4.161 4.340 -0.000 0.000 0.215 168 L C -0.708 176.228 176.870 0.110 0.000 1.074 168 L CA 2.313 57.353 54.840 0.334 0.000 0.760 168 L CB -1.938 40.259 42.059 0.230 0.000 0.889 168 L HN -0.196 nan 8.230 nan 0.000 0.433 169 P HA -0.201 nan 4.420 nan 0.000 0.218 169 P C 1.299 178.513 177.300 -0.143 0.000 1.146 169 P CA 1.833 64.884 63.100 -0.083 0.000 0.813 169 P CB -0.171 31.480 31.700 -0.080 0.000 0.778 170 R N -1.842 118.532 120.500 -0.210 0.000 2.093 170 R HA -0.097 4.243 4.340 -0.000 0.000 0.224 170 R C 1.763 177.952 176.300 -0.185 0.000 1.101 170 R CA 1.260 57.201 56.100 -0.266 0.000 0.979 170 R CB -1.402 28.627 30.300 -0.452 0.000 0.877 170 R HN 0.095 nan 8.270 nan 0.000 0.441 171 Y N 1.612 121.887 120.300 -0.041 0.000 2.224 171 Y HA -0.064 4.485 4.550 -0.000 0.000 0.289 171 Y C 2.166 177.763 175.900 -0.505 0.000 1.146 171 Y CA 1.084 59.108 58.100 -0.128 0.000 1.182 171 Y CB -0.351 38.058 38.460 -0.084 0.000 0.983 171 Y HN -0.025 nan 8.280 nan 0.000 0.524 172 L N -0.534 120.542 121.223 -0.245 0.000 2.046 172 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 172 L C 2.459 179.142 176.870 -0.311 0.000 1.077 172 L CA 1.714 56.330 54.840 -0.374 0.000 0.747 172 L CB -0.466 41.377 42.059 -0.359 0.000 0.896 172 L HN 0.128 nan 8.230 nan 0.000 0.432 173 E N 0.462 120.536 120.200 -0.210 0.000 2.047 173 E HA -0.176 4.173 4.350 -0.000 0.000 0.191 173 E C 2.172 178.697 176.600 -0.125 0.000 0.987 173 E CA 1.224 57.536 56.400 -0.148 0.000 0.799 173 E CB 0.102 29.732 29.700 -0.115 0.000 0.752 173 E HN 0.082 nan 8.360 nan 0.000 0.449 174 K N -0.168 120.175 120.400 -0.095 0.000 1.978 174 K HA -0.059 4.261 4.320 -0.000 0.000 0.214 174 K C 1.811 178.387 176.600 -0.041 0.000 1.049 174 K CA 1.531 57.828 56.287 0.018 0.000 0.939 174 K CB -0.979 31.645 32.500 0.207 0.000 0.721 174 K HN 0.246 nan 8.250 nan 0.000 0.441 175 G N 1.620 110.187 108.800 -0.389 0.000 3.424 175 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.263 175 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.263 175 G C 1.155 175.799 174.900 -0.427 0.000 1.310 175 G CA -0.177 44.519 45.100 -0.674 0.000 1.089 175 G HN 0.271 nan 8.290 nan 0.000 0.534 176 K N 0.740 120.993 120.400 -0.245 0.000 2.030 176 K HA -0.246 4.074 4.320 -0.000 0.000 0.222 176 K C 1.869 178.405 176.600 -0.106 0.000 1.056 176 K CA 2.035 58.226 56.287 -0.161 0.000 0.957 176 K CB -0.080 32.364 32.500 -0.093 0.000 0.727 176 K HN 0.410 nan 8.250 nan 0.000 0.452 177 E N -0.709 119.454 120.200 -0.061 0.000 2.515 177 E HA -0.098 4.252 4.350 -0.000 0.000 0.201 177 E C 1.354 177.942 176.600 -0.020 0.000 1.071 177 E CA 1.162 57.549 56.400 -0.022 0.000 0.880 177 E CB 0.211 29.912 29.700 0.001 0.000 0.828 177 E HN 0.601 nan 8.360 nan 0.000 0.540 178 T N -2.754 111.764 114.554 -0.061 0.000 3.221 178 T HA 0.077 4.427 4.350 -0.000 0.000 0.250 178 T C 1.801 176.444 174.700 -0.094 0.000 0.988 178 T CA -0.329 61.731 62.100 -0.066 0.000 1.163 178 T CB -0.462 68.398 68.868 -0.014 0.000 1.098 178 T HN 0.050 nan 8.240 nan 0.000 0.422 179 L N 0.958 122.094 121.223 -0.146 0.000 2.127 179 L HA 0.042 4.382 4.340 -0.000 0.000 0.211 179 L C 2.388 179.326 176.870 0.113 0.000 1.089 179 L CA 1.399 56.211 54.840 -0.047 0.000 0.757 179 L CB -0.614 41.271 42.059 -0.291 0.000 0.899 179 L HN 0.413 nan 8.230 nan 0.000 0.434 180 Q N -0.188 119.631 119.800 0.032 0.000 2.201 180 Q HA 0.181 4.521 4.340 -0.000 0.000 0.217 180 Q C 0.629 176.709 176.000 0.132 0.000 0.860 180 Q CA -0.308 55.567 55.803 0.119 0.000 0.984 180 Q CB 0.446 29.197 28.738 0.021 0.000 1.095 180 Q HN 0.452 nan 8.270 nan 0.000 0.477 181 R N 0.258 120.844 120.500 0.144 0.000 2.700 181 R HA 0.700 5.040 4.340 -0.000 0.000 0.253 181 R C -0.222 176.225 176.300 0.244 0.000 1.091 181 R CA -0.228 55.959 56.100 0.145 0.000 1.104 181 R CB 0.644 30.998 30.300 0.091 0.000 1.202 181 R HN 0.018 nan 8.270 nan 0.000 0.532 182 T N 1.808 116.497 114.554 0.226 0.000 3.223 182 T HA 0.222 4.572 4.350 -0.000 0.000 0.334 182 T C -1.751 173.114 174.700 0.275 0.000 0.940 182 T CA -0.645 61.634 62.100 0.299 0.000 1.272 182 T CB 0.383 69.391 68.868 0.234 0.000 0.982 182 T HN 0.688 nan 8.240 nan 0.000 0.512 183 D N 5.164 125.742 120.400 0.296 0.000 2.336 183 D HA 0.228 4.868 4.640 -0.000 0.000 0.249 183 D C -1.800 174.645 176.300 0.241 0.000 1.213 183 D CA -1.600 52.537 54.000 0.228 0.000 0.870 183 D CB 1.155 42.072 40.800 0.194 0.000 1.076 183 D HN 0.240 nan 8.370 nan 0.000 0.483 184 P HA 0.128 nan 4.420 nan 0.000 0.272 184 P C -2.606 174.728 177.300 0.057 0.000 1.254 184 P CA -1.107 62.054 63.100 0.102 0.000 0.795 184 P CB -0.146 31.643 31.700 0.148 0.000 1.022 185 P HA 0.237 nan 4.420 nan 0.000 0.284 185 P C -0.717 176.694 177.300 0.185 0.000 1.253 185 P CA -0.252 62.924 63.100 0.126 0.000 0.800 185 P CB 0.777 32.409 31.700 -0.112 0.000 0.961 186 K N 1.612 122.129 120.400 0.194 0.000 2.276 186 K HA 0.419 4.739 4.320 -0.000 0.000 0.285 186 K C 0.622 177.312 176.600 0.150 0.000 1.062 186 K CA -0.290 56.067 56.287 0.116 0.000 0.918 186 K CB 0.586 33.132 32.500 0.077 0.000 1.055 186 K HN 0.499 nan 8.250 nan 0.000 0.477 187 T N -0.005 114.599 114.554 0.082 0.000 2.924 187 T HA 0.550 4.899 4.350 -0.000 0.000 0.291 187 T C -0.715 174.130 174.700 0.243 0.000 1.045 187 T CA -0.887 61.322 62.100 0.182 0.000 1.015 187 T CB 1.574 70.485 68.868 0.072 0.000 1.103 187 T HN 0.831 nan 8.240 nan 0.000 0.496 188 H N -1.138 118.011 119.070 0.132 0.000 3.005 188 H HA 0.555 5.111 4.556 -0.000 0.000 0.311 188 H C -2.308 173.170 175.328 0.251 0.000 1.366 188 H CA -0.943 55.181 56.048 0.127 0.000 1.210 188 H CB 0.670 30.480 29.762 0.081 0.000 1.894 188 H HN 0.616 nan 8.280 nan 0.000 0.520 189 V N 2.189 122.142 119.914 0.065 0.000 2.555 189 V HA 0.537 4.657 4.120 -0.000 0.000 0.302 189 V C 0.406 176.545 176.094 0.075 0.000 1.038 189 V CA -0.058 62.314 62.300 0.120 0.000 0.887 189 V CB 1.575 33.573 31.823 0.291 0.000 0.991 189 V HN 1.061 nan 8.190 nan 0.000 0.434 190 T N 0.440 115.007 114.554 0.021 0.000 2.918 190 T HA 0.515 4.865 4.350 -0.000 0.000 0.286 190 T C -0.720 173.673 174.700 -0.512 0.000 1.026 190 T CA -0.622 61.392 62.100 -0.144 0.000 1.031 190 T CB 1.696 70.526 68.868 -0.063 0.000 1.046 190 T HN 0.722 nan 8.240 nan 0.000 0.479 191 H N 1.938 120.491 119.070 -0.861 0.000 2.539 191 H HA 0.312 4.868 4.556 -0.000 0.000 0.332 191 H C -1.070 173.684 175.328 -0.956 0.000 1.031 191 H CA -0.543 54.833 56.048 -1.119 0.000 1.206 191 H CB 0.765 29.466 29.762 -1.768 0.000 1.446 191 H HN 0.745 nan 8.280 nan 0.000 0.496 192 H N 5.761 124.469 119.070 -0.604 0.000 2.860 192 H HA 0.248 4.803 4.556 -0.000 0.000 0.312 192 H C -2.625 172.450 175.328 -0.422 0.000 0.995 192 H CA -1.958 53.876 56.048 -0.357 0.000 1.311 192 H CB 1.524 31.132 29.762 -0.256 0.000 1.478 192 H HN 0.455 nan 8.280 nan 0.000 0.508 193 P HA -0.068 nan 4.420 nan 0.000 0.268 193 P C 1.050 178.285 177.300 -0.109 0.000 1.205 193 P CA 0.095 63.106 63.100 -0.148 0.000 0.771 193 P CB 1.368 33.053 31.700 -0.026 0.000 0.858 194 V N -0.543 119.302 119.914 -0.116 0.000 3.103 194 V HA 0.248 4.368 4.120 -0.000 0.000 0.229 194 V C 0.664 176.721 176.094 -0.061 0.000 1.304 194 V CA 0.744 62.993 62.300 -0.085 0.000 1.298 194 V CB 0.255 32.019 31.823 -0.098 0.000 1.093 194 V HN 0.504 nan 8.190 nan 0.000 0.489 195 S N -0.414 115.249 115.700 -0.063 0.000 2.798 195 S HA 0.415 4.885 4.470 -0.000 0.000 0.312 195 S C 0.349 174.883 174.600 -0.110 0.000 1.122 195 S CA 0.079 58.254 58.200 -0.041 0.000 0.949 195 S CB 1.720 64.936 63.200 0.027 0.000 1.235 195 S HN 0.433 nan 8.310 nan 0.000 0.552 196 D N 0.038 120.301 120.400 -0.230 0.000 2.249 196 D HA 0.037 4.677 4.640 -0.000 0.000 0.205 196 D C 0.121 176.076 176.300 -0.576 0.000 0.962 196 D CA 1.094 54.816 54.000 -0.464 0.000 0.860 196 D CB -0.034 40.348 40.800 -0.697 0.000 0.955 196 D HN 0.609 nan 8.370 nan 0.000 0.505 197 H N -0.243 118.819 119.070 -0.014 0.000 2.475 197 H HA 0.486 5.042 4.556 -0.000 0.000 0.276 197 H C -0.506 174.802 175.328 -0.033 0.000 1.126 197 H CA -0.279 55.762 56.048 -0.012 0.000 1.023 197 H CB 0.514 30.271 29.762 -0.007 0.000 1.669 197 H HN -0.077 nan 8.280 nan 0.000 0.573 198 E N 0.598 120.797 120.200 -0.002 0.000 2.381 198 E HA 0.687 5.037 4.350 -0.000 0.000 0.286 198 E C -1.287 175.226 176.600 -0.145 0.000 0.960 198 E CA -0.865 55.499 56.400 -0.060 0.000 0.793 198 E CB 2.502 32.176 29.700 -0.042 0.000 1.225 198 E HN 0.291 nan 8.360 nan 0.000 0.420 199 A N 1.530 124.200 122.820 -0.251 0.000 2.498 199 A HA 0.731 5.051 4.320 -0.000 0.000 0.298 199 A C -0.794 176.479 177.584 -0.520 0.000 1.075 199 A CA -0.600 51.166 52.037 -0.451 0.000 0.714 199 A CB 2.061 20.616 19.000 -0.742 0.000 1.299 199 A HN 0.366 nan 8.150 nan 0.000 0.407 200 T N 2.518 116.758 114.554 -0.522 0.000 2.753 200 T HA 0.459 4.809 4.350 -0.000 0.000 0.297 200 T C -0.252 174.120 174.700 -0.547 0.000 0.981 200 T CA 0.053 61.890 62.100 -0.438 0.000 0.956 200 T CB -0.291 68.431 68.868 -0.242 0.000 0.936 200 T HN 0.411 nan 8.240 nan 0.000 0.463 201 L N 4.244 125.086 121.223 -0.634 0.000 2.290 201 L HA 0.516 4.856 4.340 -0.000 0.000 0.284 201 L C 0.643 177.354 176.870 -0.265 0.000 1.078 201 L CA -0.500 53.999 54.840 -0.568 0.000 0.815 201 L CB 0.764 42.338 42.059 -0.809 0.000 1.162 201 L HN 0.384 nan 8.230 nan 0.000 0.435 202 R N 2.992 123.459 120.500 -0.054 0.000 2.393 202 R HA 0.369 4.709 4.340 -0.000 0.000 0.315 202 R C -1.192 175.218 176.300 0.183 0.000 0.952 202 R CA -0.485 55.632 56.100 0.027 0.000 0.842 202 R CB 1.527 31.717 30.300 -0.183 0.000 1.163 202 R HN 0.692 nan 8.270 nan 0.000 0.450 203 c N 6.625 125.386 118.600 0.268 0.000 2.325 203 c HA 0.527 5.097 4.570 -0.000 0.000 0.347 203 c C -0.849 173.247 174.090 0.010 0.000 1.263 203 c CA -0.602 55.792 56.329 0.109 0.000 1.806 203 c CB -0.652 41.741 42.510 -0.195 0.000 2.405 203 c HN 0.862 nan 8.230 nan 0.000 0.537 204 W N 3.907 125.272 121.300 0.109 0.000 2.516 204 W HA 0.642 5.302 4.660 -0.000 0.000 0.343 204 W C -0.067 176.606 176.519 0.256 0.000 1.094 204 W CA -0.405 57.090 57.345 0.250 0.000 1.250 204 W CB 1.379 31.027 29.460 0.313 0.000 1.308 204 W HN 0.891 nan 8.180 nan 0.000 0.588 205 A N 3.334 126.478 122.820 0.541 0.000 2.497 205 A HA 0.796 5.116 4.320 -0.000 0.000 0.280 205 A C -1.735 176.228 177.584 0.633 0.000 1.065 205 A CA -0.553 51.737 52.037 0.422 0.000 0.781 205 A CB 0.185 19.294 19.000 0.182 0.000 1.289 205 A HN 0.662 nan 8.150 nan 0.000 0.415 206 L N -0.661 120.894 121.223 0.553 0.000 2.479 206 L HA 0.995 5.335 4.340 -0.000 0.000 0.255 206 L C 0.788 177.829 176.870 0.285 0.000 1.026 206 L CA -0.043 55.066 54.840 0.449 0.000 0.842 206 L CB 1.058 43.325 42.059 0.347 0.000 1.444 206 L HN 1.853 nan 8.230 nan 0.000 0.409 207 G N -0.106 108.728 108.800 0.056 0.000 2.160 207 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.244 207 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.244 207 G C -0.316 174.641 174.900 0.095 0.000 1.022 207 G CA 0.600 45.717 45.100 0.027 0.000 0.741 207 G HN 1.142 nan 8.290 nan 0.000 0.508 208 F N -1.483 118.546 119.950 0.131 0.000 2.497 208 F HA 0.918 5.445 4.527 -0.000 0.000 0.331 208 F C -0.328 175.688 175.800 0.359 0.000 1.060 208 F CA -2.851 55.212 58.000 0.104 0.000 0.989 208 F CB 1.323 40.198 39.000 -0.209 0.000 1.245 208 F HN 0.285 nan 8.300 nan 0.000 0.486 209 Y N 1.784 122.394 120.300 0.518 0.000 2.521 209 Y HA 0.441 4.991 4.550 -0.000 0.000 0.328 209 Y C -2.967 173.252 175.900 0.532 0.000 1.151 209 Y CA -2.325 56.094 58.100 0.533 0.000 1.054 209 Y CB 1.962 40.634 38.460 0.354 0.000 1.338 209 Y HN 0.581 nan 8.280 nan 0.000 0.453 210 P HA 0.121 nan 4.420 nan 0.000 0.274 210 P C -0.047 177.224 177.300 -0.050 0.000 1.264 210 P CA 0.733 63.391 63.100 -0.736 0.000 0.795 210 P CB 0.774 32.153 31.700 -0.535 0.000 1.064 211 A N -0.844 121.771 122.820 -0.342 0.000 2.066 211 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 211 A C 1.171 178.728 177.584 -0.045 0.000 1.157 211 A CA 0.909 52.678 52.037 -0.446 0.000 0.670 211 A CB -0.985 17.240 19.000 -1.292 0.000 0.804 211 A HN 0.576 nan 8.150 nan 0.000 0.453 212 E N 0.185 120.324 120.200 -0.101 0.000 2.351 212 E HA 0.444 4.794 4.350 -0.000 0.000 0.266 212 E C -0.494 176.066 176.600 -0.066 0.000 1.031 212 E CA 0.370 56.710 56.400 -0.101 0.000 0.911 212 E CB -0.015 29.591 29.700 -0.157 0.000 0.986 212 E HN 0.435 nan 8.360 nan 0.000 0.446 213 I N 2.529 123.060 120.570 -0.065 0.000 3.263 213 I HA 0.432 4.602 4.170 -0.000 0.000 0.314 213 I C -1.195 174.870 176.117 -0.088 0.000 1.269 213 I CA -0.615 60.628 61.300 -0.094 0.000 0.942 213 I CB 2.510 40.332 38.000 -0.297 0.000 1.305 213 I HN 0.387 nan 8.210 nan 0.000 0.474 214 T N 4.406 118.909 114.554 -0.085 0.000 3.170 214 T HA 0.479 4.828 4.350 -0.000 0.000 0.315 214 T C -1.073 173.597 174.700 -0.051 0.000 0.967 214 T CA -0.349 61.717 62.100 -0.057 0.000 1.024 214 T CB 0.846 69.687 68.868 -0.045 0.000 1.018 214 T HN 0.214 nan 8.240 nan 0.000 0.449 215 L N 4.335 125.531 121.223 -0.046 0.000 2.296 215 L HA 0.726 5.066 4.340 -0.000 0.000 0.286 215 L C 0.167 177.016 176.870 -0.035 0.000 1.023 215 L CA -0.769 54.035 54.840 -0.060 0.000 0.812 215 L CB 1.647 43.674 42.059 -0.054 0.000 1.223 215 L HN 0.697 nan 8.230 nan 0.000 0.421 216 T N -1.898 112.625 114.554 -0.052 0.000 2.916 216 T HA 0.419 4.769 4.350 -0.000 0.000 0.298 216 T C -1.177 173.539 174.700 0.027 0.000 1.031 216 T CA -0.713 61.409 62.100 0.036 0.000 0.993 216 T CB 1.243 70.155 68.868 0.074 0.000 1.045 216 T HN 0.372 nan 8.240 nan 0.000 0.454 217 W N 1.787 123.163 121.300 0.128 0.000 2.390 217 W HA 0.508 5.168 4.660 -0.000 0.000 0.312 217 W C 0.393 177.029 176.519 0.194 0.000 1.123 217 W CA -0.497 56.944 57.345 0.161 0.000 1.202 217 W CB 1.412 30.958 29.460 0.143 0.000 1.251 217 W HN 0.573 nan 8.180 nan 0.000 0.511 218 Q N 3.164 123.313 119.800 0.582 0.000 2.387 218 Q HA 0.523 4.863 4.340 -0.000 0.000 0.273 218 Q C -0.579 175.578 176.000 0.263 0.000 1.089 218 Q CA -1.315 54.711 55.803 0.371 0.000 0.824 218 Q CB 2.829 31.772 28.738 0.342 0.000 1.367 218 Q HN 0.261 nan 8.270 nan 0.000 0.443 219 R N 2.029 122.542 120.500 0.021 0.000 2.473 219 R HA 0.146 4.485 4.340 -0.000 0.000 0.303 219 R C -1.167 175.042 176.300 -0.151 0.000 1.002 219 R CA 0.010 55.924 56.100 -0.310 0.000 0.884 219 R CB 0.391 30.349 30.300 -0.569 0.000 1.173 219 R HN 0.764 nan 8.270 nan 0.000 0.464 220 D N 3.278 123.612 120.400 -0.109 0.000 3.079 220 D HA -0.183 4.457 4.640 -0.000 0.000 0.214 220 D C 0.619 176.921 176.300 0.003 0.000 1.145 220 D CA 1.852 55.826 54.000 -0.044 0.000 0.958 220 D CB -1.121 39.643 40.800 -0.060 0.000 1.117 220 D HN 1.060 nan 8.370 nan 0.000 0.416 221 G N 0.165 108.989 108.800 0.041 0.000 2.130 221 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 221 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 221 G C -0.254 174.664 174.900 0.031 0.000 0.999 221 G CA 0.249 45.386 45.100 0.062 0.000 0.686 221 G HN 0.441 nan 8.290 nan 0.000 0.515 222 E N 0.924 121.144 120.200 0.033 0.000 2.155 222 E HA 0.284 4.634 4.350 -0.000 0.000 0.264 222 E C -0.614 176.021 176.600 0.057 0.000 0.886 222 E CA -0.990 55.425 56.400 0.025 0.000 0.752 222 E CB 1.444 31.149 29.700 0.008 0.000 1.133 222 E HN 0.177 nan 8.360 nan 0.000 0.414 223 D N 3.359 123.789 120.400 0.050 0.000 3.061 223 D HA -0.157 4.483 4.640 -0.000 0.000 0.226 223 D C -0.211 176.145 176.300 0.093 0.000 1.168 223 D CA 0.858 54.902 54.000 0.073 0.000 0.822 223 D CB 0.575 41.397 40.800 0.037 0.000 1.152 223 D HN 0.372 nan 8.370 nan 0.000 0.555 224 Q N 2.902 122.792 119.800 0.150 0.000 2.526 224 Q HA 0.028 4.367 4.340 -0.000 0.000 0.353 224 Q C 1.633 177.717 176.000 0.139 0.000 0.977 224 Q CA -0.104 55.791 55.803 0.152 0.000 1.027 224 Q CB 0.269 29.142 28.738 0.225 0.000 1.272 224 Q HN 0.657 nan 8.270 nan 0.000 0.420 225 T N -2.070 112.546 114.554 0.103 0.000 2.597 225 T HA -0.329 4.021 4.350 -0.000 0.000 0.267 225 T C 1.668 176.409 174.700 0.069 0.000 1.053 225 T CA 1.491 63.640 62.100 0.083 0.000 1.165 225 T CB -0.089 68.810 68.868 0.053 0.000 0.863 225 T HN 0.350 nan 8.240 nan 0.000 0.427 226 Q N 1.224 121.056 119.800 0.053 0.000 2.182 226 Q HA -0.200 4.140 4.340 -0.000 0.000 0.213 226 Q C 1.191 177.214 176.000 0.037 0.000 1.000 226 Q CA 2.186 58.013 55.803 0.039 0.000 0.889 226 Q CB -0.368 28.390 28.738 0.033 0.000 0.932 226 Q HN 0.697 nan 8.270 nan 0.000 0.415 227 D N -0.956 119.472 120.400 0.048 0.000 2.424 227 D HA 0.073 4.713 4.640 -0.000 0.000 0.220 227 D C -0.814 175.502 176.300 0.026 0.000 1.150 227 D CA 0.163 54.180 54.000 0.027 0.000 0.831 227 D CB 0.793 41.606 40.800 0.022 0.000 0.981 227 D HN -0.062 nan 8.370 nan 0.000 0.500 228 T N 0.829 115.423 114.554 0.066 0.000 2.801 228 T HA 0.169 4.518 4.350 -0.000 0.000 0.306 228 T C -0.080 174.676 174.700 0.092 0.000 1.020 228 T CA -0.605 61.559 62.100 0.107 0.000 0.948 228 T CB 1.099 70.085 68.868 0.197 0.000 0.962 228 T HN 0.057 nan 8.240 nan 0.000 0.465 229 E N 4.234 124.488 120.200 0.088 0.000 2.257 229 E HA 0.266 4.616 4.350 -0.000 0.000 0.278 229 E C -0.931 175.710 176.600 0.068 0.000 1.049 229 E CA -0.359 56.085 56.400 0.073 0.000 0.876 229 E CB 0.365 30.125 29.700 0.099 0.000 1.035 229 E HN 0.524 nan 8.360 nan 0.000 0.419 230 L N 5.917 127.116 121.223 -0.039 0.000 2.316 230 L HA 0.328 4.668 4.340 -0.000 0.000 0.280 230 L C -0.121 176.564 176.870 -0.308 0.000 1.006 230 L CA -0.895 53.862 54.840 -0.138 0.000 0.836 230 L CB 1.648 43.666 42.059 -0.068 0.000 1.221 230 L HN 0.459 nan 8.230 nan 0.000 0.418 231 V N 3.835 123.362 119.914 -0.646 0.000 3.096 231 V HA 0.056 4.176 4.120 -0.000 0.000 0.306 231 V C 0.495 176.356 176.094 -0.387 0.000 1.088 231 V CA -0.082 61.807 62.300 -0.685 0.000 1.129 231 V CB 1.582 32.636 31.823 -1.282 0.000 1.014 231 V HN 0.868 nan 8.190 nan 0.000 0.486 232 E N 2.788 122.832 120.200 -0.260 0.000 2.373 232 E HA 0.119 4.469 4.350 -0.000 0.000 0.267 232 E C -0.336 176.199 176.600 -0.109 0.000 1.032 232 E CA -0.475 55.837 56.400 -0.147 0.000 0.889 232 E CB 0.714 30.354 29.700 -0.100 0.000 0.984 232 E HN 0.815 nan 8.360 nan 0.000 0.425 233 T N 5.450 119.977 114.554 -0.045 0.000 2.829 233 T HA 0.043 4.393 4.350 -0.000 0.000 0.293 233 T C 0.145 174.895 174.700 0.084 0.000 0.970 233 T CA 0.125 62.252 62.100 0.045 0.000 1.168 233 T CB -0.079 68.821 68.868 0.053 0.000 0.911 233 T HN 0.421 nan 8.240 nan 0.000 0.535 234 R N 3.964 124.546 120.500 0.136 0.000 2.787 234 R HA 0.634 4.974 4.340 -0.000 0.000 0.271 234 R C -3.113 173.337 176.300 0.250 0.000 0.993 234 R CA -2.499 53.696 56.100 0.158 0.000 0.993 234 R CB 1.133 31.485 30.300 0.087 0.000 1.155 234 R HN 0.256 nan 8.270 nan 0.000 0.486 235 P HA 0.144 nan 4.420 nan 0.000 0.293 235 P C -0.110 177.114 177.300 -0.128 0.000 1.300 235 P CA -0.311 62.733 63.100 -0.092 0.000 0.792 235 P CB 1.850 33.512 31.700 -0.064 0.000 0.925 236 A N 3.613 126.296 122.820 -0.228 0.000 2.067 236 A HA 0.174 4.494 4.320 -0.000 0.000 0.219 236 A C 1.695 179.212 177.584 -0.111 0.000 1.158 236 A CA 1.513 53.474 52.037 -0.127 0.000 0.661 236 A CB -1.460 17.453 19.000 -0.146 0.000 0.801 236 A HN 0.723 nan 8.150 nan 0.000 0.452 237 G N -0.459 108.245 108.800 -0.161 0.000 2.157 237 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.239 237 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.239 237 G C 0.274 175.112 174.900 -0.104 0.000 0.982 237 G CA 0.975 46.011 45.100 -0.108 0.000 0.650 237 G HN 0.918 nan 8.290 nan 0.000 0.527 238 D N -1.219 119.101 120.400 -0.134 0.000 2.520 238 D HA 0.438 5.078 4.640 -0.000 0.000 0.223 238 D C 1.599 177.828 176.300 -0.118 0.000 1.186 238 D CA 0.907 54.846 54.000 -0.101 0.000 0.821 238 D CB -0.159 40.596 40.800 -0.077 0.000 1.072 238 D HN 1.506 nan 8.370 nan 0.000 0.518 239 G N 0.211 108.898 108.800 -0.189 0.000 2.380 239 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.197 239 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.197 239 G C 0.488 175.241 174.900 -0.244 0.000 1.001 239 G CA 0.166 45.161 45.100 -0.176 0.000 0.668 239 G HN 0.722 nan 8.290 nan 0.000 0.483 240 T N -0.704 113.675 114.554 -0.291 0.000 2.923 240 T HA 0.811 5.161 4.350 -0.000 0.000 0.281 240 T C -0.123 174.174 174.700 -0.672 0.000 0.995 240 T CA -0.659 61.277 62.100 -0.273 0.000 0.985 240 T CB 2.140 70.933 68.868 -0.126 0.000 1.114 240 T HN 0.323 nan 8.240 nan 0.000 0.548 241 F N -0.145 119.490 119.950 -0.524 0.000 2.639 241 F HA 0.655 5.182 4.527 -0.000 0.000 0.339 241 F C 0.298 175.544 175.800 -0.922 0.000 1.071 241 F CA -1.005 56.623 58.000 -0.621 0.000 0.994 241 F CB 1.962 40.651 39.000 -0.518 0.000 1.341 241 F HN 0.676 nan 8.300 nan 0.000 0.498 242 Q N 0.414 120.137 119.800 -0.127 0.000 2.501 242 Q HA 0.717 5.057 4.340 -0.000 0.000 0.288 242 Q C -1.690 174.538 176.000 0.380 0.000 1.051 242 Q CA -1.404 54.521 55.803 0.203 0.000 0.788 242 Q CB 3.678 32.568 28.738 0.253 0.000 1.469 242 Q HN 0.565 nan 8.270 nan 0.000 0.416 243 K N 0.768 121.431 120.400 0.439 0.000 2.639 243 K HA 0.431 4.751 4.320 -0.000 0.000 0.279 243 K C -2.140 174.564 176.600 0.173 0.000 0.976 243 K CA -0.581 55.823 56.287 0.195 0.000 0.861 243 K CB 1.838 34.470 32.500 0.220 0.000 1.436 243 K HN 0.813 nan 8.250 nan 0.000 0.400 244 W N 1.331 122.563 121.300 -0.112 0.000 3.217 244 W HA 0.786 5.446 4.660 -0.000 0.000 0.323 244 W C -1.865 174.545 176.519 -0.182 0.000 1.216 244 W CA -1.021 56.151 57.345 -0.288 0.000 1.194 244 W CB 1.244 30.195 29.460 -0.848 0.000 1.397 244 W HN 0.683 nan 8.180 nan 0.000 0.537 245 A N 1.822 124.857 122.820 0.359 0.000 2.342 245 A HA 0.920 5.239 4.320 -0.000 0.000 0.323 245 A C -1.011 176.929 177.584 0.592 0.000 1.125 245 A CA -0.538 51.742 52.037 0.404 0.000 0.785 245 A CB 1.319 20.484 19.000 0.275 0.000 1.221 245 A HN 1.220 nan 8.150 nan 0.000 0.463 246 A N 0.953 124.054 122.820 0.469 0.000 2.413 246 A HA 0.847 5.167 4.320 -0.000 0.000 0.307 246 A C -1.062 176.482 177.584 -0.067 0.000 1.087 246 A CA -0.659 51.487 52.037 0.182 0.000 0.750 246 A CB 1.705 20.793 19.000 0.146 0.000 1.296 246 A HN 2.007 nan 8.150 nan 0.000 0.423 247 V N 1.714 121.376 119.914 -0.419 0.000 2.932 247 V HA 0.582 4.702 4.120 -0.000 0.000 0.307 247 V C -1.199 174.582 176.094 -0.520 0.000 1.147 247 V CA -0.444 61.567 62.300 -0.481 0.000 0.951 247 V CB 2.273 33.646 31.823 -0.750 0.000 1.031 247 V HN 0.866 nan 8.190 nan 0.000 0.426 248 V N 6.282 125.978 119.914 -0.362 0.000 2.439 248 V HA 0.713 4.833 4.120 -0.000 0.000 0.282 248 V C -0.042 175.830 176.094 -0.370 0.000 1.039 248 V CA -0.009 62.090 62.300 -0.336 0.000 0.913 248 V CB 1.550 33.257 31.823 -0.194 0.000 0.983 248 V HN 0.963 nan 8.190 nan 0.000 0.460 249 V N 3.253 122.925 119.914 -0.403 0.000 3.040 249 V HA 0.778 4.898 4.120 -0.000 0.000 0.312 249 V C -2.970 173.040 176.094 -0.141 0.000 1.115 249 V CA -2.873 59.231 62.300 -0.327 0.000 0.998 249 V CB 2.240 33.676 31.823 -0.645 0.000 1.042 249 V HN 0.645 nan 8.190 nan 0.000 0.433 250 P HA 0.314 nan 4.420 nan 0.000 0.272 250 P C -0.369 176.955 177.300 0.040 0.000 1.223 250 P CA 0.136 63.256 63.100 0.034 0.000 0.784 250 P CB 0.552 32.295 31.700 0.071 0.000 0.923 251 S N 1.162 116.896 115.700 0.057 0.000 2.549 251 S HA 0.393 4.863 4.470 -0.000 0.000 0.279 251 S C 1.475 176.129 174.600 0.089 0.000 1.321 251 S CA 0.821 59.061 58.200 0.067 0.000 1.054 251 S CB -0.163 63.065 63.200 0.047 0.000 0.899 251 S HN 0.904 nan 8.310 nan 0.000 0.497 252 G N 2.745 111.613 108.800 0.114 0.000 2.258 252 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.233 252 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.233 252 G C 0.416 175.393 174.900 0.128 0.000 1.006 252 G CA 0.175 45.342 45.100 0.112 0.000 0.620 252 G HN 0.662 nan 8.290 nan 0.000 0.511 253 E N 0.910 121.196 120.200 0.142 0.000 2.465 253 E HA 0.089 4.439 4.350 -0.000 0.000 0.191 253 E C 1.867 178.637 176.600 0.283 0.000 1.053 253 E CA 0.258 56.769 56.400 0.184 0.000 0.869 253 E CB 0.072 29.885 29.700 0.189 0.000 0.977 253 E HN 0.673 nan 8.360 nan 0.000 0.483 254 E N 1.011 121.359 120.200 0.246 0.000 2.114 254 E HA -0.251 4.099 4.350 -0.000 0.000 0.199 254 E C 1.437 178.268 176.600 0.384 0.000 1.008 254 E CA 0.949 57.520 56.400 0.284 0.000 0.810 254 E CB -0.278 29.653 29.700 0.384 0.000 0.739 254 E HN 0.279 nan 8.360 nan 0.000 0.456 255 Q N 0.378 120.348 119.800 0.284 0.000 2.561 255 Q HA -0.033 4.307 4.340 -0.000 0.000 0.217 255 Q C 1.693 177.801 176.000 0.179 0.000 0.980 255 Q CA 0.541 56.472 55.803 0.215 0.000 0.927 255 Q CB -0.229 28.585 28.738 0.126 0.000 0.980 255 Q HN 0.363 nan 8.270 nan 0.000 0.525 256 R N -0.783 119.827 120.500 0.184 0.000 2.280 256 R HA 0.099 4.439 4.340 -0.000 0.000 0.195 256 R C -0.014 176.222 176.300 -0.107 0.000 0.935 256 R CA 0.126 56.210 56.100 -0.028 0.000 1.033 256 R CB 0.449 30.623 30.300 -0.209 0.000 0.964 256 R HN 0.226 nan 8.270 nan 0.000 0.489 257 Y N 0.504 120.904 120.300 0.166 0.000 2.387 257 Y HA 0.266 4.816 4.550 -0.000 0.000 0.330 257 Y C 0.639 176.796 175.900 0.428 0.000 1.133 257 Y CA -0.620 57.652 58.100 0.287 0.000 1.152 257 Y CB 1.877 40.424 38.460 0.145 0.000 1.215 257 Y HN -0.136 nan 8.280 nan 0.000 0.466 258 T N -1.396 113.522 114.554 0.606 0.000 2.933 258 T HA 0.384 4.734 4.350 -0.000 0.000 0.305 258 T C -1.350 173.238 174.700 -0.185 0.000 1.092 258 T CA -0.840 61.378 62.100 0.197 0.000 1.008 258 T CB 0.927 69.814 68.868 0.032 0.000 1.102 258 T HN 0.805 nan 8.240 nan 0.000 0.469 259 c N 4.050 122.243 118.600 -0.679 0.000 2.295 259 c HA 0.549 5.119 4.570 -0.000 0.000 0.331 259 c C -0.249 173.428 174.090 -0.688 0.000 1.280 259 c CA -0.384 55.365 56.329 -0.966 0.000 1.746 259 c CB -0.947 40.857 42.510 -1.176 0.000 2.328 259 c HN 0.981 nan 8.230 nan 0.000 0.521 260 H N 5.268 124.197 119.070 -0.236 0.000 2.691 260 H HA 0.295 4.851 4.556 -0.000 0.000 0.281 260 H C -0.416 174.856 175.328 -0.094 0.000 1.121 260 H CA -0.110 55.874 56.048 -0.106 0.000 1.254 260 H CB 1.124 30.851 29.762 -0.058 0.000 1.390 260 H HN 0.495 nan 8.280 nan 0.000 0.491 261 V N 4.708 124.627 119.914 0.008 0.000 2.408 261 V HA 0.109 4.229 4.120 -0.000 0.000 0.267 261 V C 0.238 176.347 176.094 0.025 0.000 1.047 261 V CA -0.324 61.984 62.300 0.012 0.000 0.937 261 V CB 1.007 32.865 31.823 0.059 0.000 0.999 261 V HN 0.670 nan 8.190 nan 0.000 0.472 262 Q N 3.713 123.509 119.800 -0.006 0.000 2.333 262 Q HA 0.620 4.960 4.340 -0.000 0.000 0.268 262 Q C -0.995 175.000 176.000 -0.009 0.000 1.007 262 Q CA -0.544 55.249 55.803 -0.017 0.000 0.810 262 Q CB 2.400 31.121 28.738 -0.029 0.000 1.264 262 Q HN 0.854 nan 8.270 nan 0.000 0.452 263 H N 0.055 119.050 119.070 -0.125 0.000 2.961 263 H HA 0.129 4.685 4.556 -0.000 0.000 0.371 263 H C 0.179 175.455 175.328 -0.087 0.000 1.190 263 H CA -0.534 55.433 56.048 -0.133 0.000 1.138 263 H CB 1.827 31.497 29.762 -0.155 0.000 1.816 263 H HN 0.717 nan 8.280 nan 0.000 0.551 264 E N 1.938 121.718 120.200 -0.699 0.000 2.209 264 E HA -0.092 4.258 4.350 -0.000 0.000 0.196 264 E C 0.879 177.405 176.600 -0.123 0.000 0.993 264 E CA 1.235 57.411 56.400 -0.373 0.000 0.819 264 E CB -0.266 29.185 29.700 -0.416 0.000 0.745 264 E HN 0.762 nan 8.360 nan 0.000 0.477 265 G N 0.487 109.340 108.800 0.087 0.000 3.518 265 G HA2 0.246 4.205 3.960 -0.000 0.000 0.273 265 G HA3 0.246 4.205 3.960 -0.000 0.000 0.273 265 G C -0.059 174.905 174.900 0.106 0.000 1.199 265 G CA -0.341 44.871 45.100 0.186 0.000 0.899 265 G HN 0.043 nan 8.290 nan 0.000 0.533 266 L N 0.404 121.642 121.223 0.025 0.000 2.442 266 L HA 0.280 4.620 4.340 -0.000 0.000 0.261 266 L C -1.719 175.110 176.870 -0.069 0.000 1.000 266 L CA -1.708 53.090 54.840 -0.071 0.000 0.882 266 L CB 2.545 44.500 42.059 -0.173 0.000 1.207 266 L HN -0.081 nan 8.230 nan 0.000 0.443 267 P HA -0.152 nan 4.420 nan 0.000 0.217 267 P C -0.131 177.144 177.300 -0.040 0.000 1.151 267 P CA 1.400 64.480 63.100 -0.033 0.000 0.849 267 P CB 0.183 31.873 31.700 -0.017 0.000 0.787 268 K N -1.162 119.202 120.400 -0.060 0.000 2.507 268 K HA 0.375 4.695 4.320 -0.000 0.000 0.251 268 K C -2.777 173.771 176.600 -0.087 0.000 0.943 268 K CA -2.495 53.763 56.287 -0.048 0.000 0.794 268 K CB 1.325 33.813 32.500 -0.019 0.000 1.188 268 K HN -0.200 nan 8.250 nan 0.000 0.428 269 P HA -0.039 nan 4.420 nan 0.000 0.263 269 P C -0.445 176.864 177.300 0.015 0.000 1.175 269 P CA 0.305 63.388 63.100 -0.028 0.000 0.761 269 P CB 0.313 32.036 31.700 0.038 0.000 0.794 270 H N 1.301 120.387 119.070 0.028 0.000 2.764 270 H HA 0.233 4.789 4.556 -0.000 0.000 0.341 270 H C 0.190 175.501 175.328 -0.028 0.000 1.072 270 H CA 0.588 56.640 56.048 0.007 0.000 1.444 270 H CB 0.361 30.122 29.762 -0.002 0.000 1.458 270 H HN 0.232 nan 8.280 nan 0.000 0.572 271 T N 5.398 120.008 114.554 0.094 0.000 2.840 271 T HA 0.486 4.836 4.350 -0.000 0.000 0.287 271 T C -0.515 174.132 174.700 -0.088 0.000 0.991 271 T CA -0.672 61.380 62.100 -0.079 0.000 0.964 271 T CB 0.671 69.527 68.868 -0.019 0.000 0.954 271 T HN 0.189 nan 8.240 nan 0.000 0.438 272 L N 3.243 124.363 121.223 -0.172 0.000 2.371 272 L HA 0.860 5.200 4.340 -0.000 0.000 0.262 272 L C -0.425 176.416 176.870 -0.048 0.000 1.006 272 L CA -1.107 53.681 54.840 -0.087 0.000 0.818 272 L CB 1.742 43.757 42.059 -0.074 0.000 1.354 272 L HN 0.584 nan 8.230 nan 0.000 0.415 273 K N -1.021 119.424 120.400 0.076 0.000 2.495 273 K HA 0.589 4.909 4.320 -0.000 0.000 0.268 273 K C -1.554 175.211 176.600 0.274 0.000 1.008 273 K CA -0.729 55.688 56.287 0.216 0.000 0.882 273 K CB 0.888 33.491 32.500 0.172 0.000 1.443 273 K HN 0.429 nan 8.250 nan 0.000 0.447 274 W N 2.066 123.454 121.300 0.146 0.000 2.181 274 W HA 0.247 4.907 4.660 -0.000 0.000 0.335 274 W C -0.673 175.829 176.519 -0.028 0.000 1.310 274 W CA 0.008 57.392 57.345 0.066 0.000 1.226 274 W CB 0.668 30.173 29.460 0.074 0.000 1.155 274 W HN 0.516 nan 8.180 nan 0.000 0.565 275 E N 7.484 127.236 120.200 -0.746 0.000 2.101 275 E HA 0.231 4.581 4.350 -0.000 0.000 0.260 275 E C -2.243 173.412 176.600 -1.575 0.000 0.897 275 E CA -1.617 54.251 56.400 -0.887 0.000 0.744 275 E CB 1.238 30.686 29.700 -0.421 0.000 1.140 275 E HN 0.241 nan 8.360 nan 0.000 0.419 276 P HA 0.290 nan 4.420 nan 0.000 0.287 276 P C -0.523 176.226 177.300 -0.918 0.000 1.270 276 P CA -0.589 61.645 63.100 -1.443 0.000 0.844 276 P CB 1.351 32.271 31.700 -1.301 0.000 1.068 277 H N 2.519 121.379 119.070 -0.350 0.000 2.360 277 H HA 0.288 4.843 4.556 -0.000 0.000 0.233 277 H C 0.499 175.753 175.328 -0.124 0.000 1.473 277 H CA 0.048 55.941 56.048 -0.258 0.000 1.352 277 H CB -0.602 29.118 29.762 -0.069 0.000 1.493 277 H HN 0.598 nan 8.280 nan 0.000 0.533 278 H N 0.000 119.055 119.070 -0.025 0.000 2.539 278 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 278 H CA 0.000 56.035 56.048 -0.022 0.000 1.023 278 H CB 0.000 29.763 29.762 0.001 0.000 1.292 278 H HN 0.000 nan 8.280 nan 0.000 0.496