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 2vnt_1_C DATA FIRST_RESID -1 DATA SEQUENCE FQcGQKTLRP XIIGGEFTTI ENQPWFAAIY RRHRGGSVTY VcGGSLMSPc DATA SEQUENCE WVISATHcFI DYPKKEDYIV YLGRSRLNSN TQGEMKFEVE NLILHKDYSA DATA SEQUENCE DTLAHHNDIA LLKIRSKEGR cAQPSRTIQT IcLPSMYNDP QFGTScEITG DATA SEQUENCE FGKENSTDYL YPEQLKMTVV KLISHREcQQ PHYYGSEVTT KMLcAADPQW DATA SEQUENCE KTDScQGDSG GPLVcSLQGR MTLTGIVSWG RGcALKDKPG VYTRVSHFLP DATA SEQUENCE WIRSHTKEEN 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 F HA 0.000 nan 4.527 nan 0.000 0.279 -1 F C 0.000 175.840 175.800 0.066 0.000 0.967 -1 F CA 0.000 58.043 58.000 0.071 0.000 1.383 -1 F CB 0.000 39.045 39.000 0.075 0.000 1.145 0 Q N 2.219 122.200 119.800 0.302 0.000 2.414 0 Q HA 0.344 4.684 4.340 -0.000 0.000 0.256 0 Q C -0.624 175.487 176.000 0.185 0.000 0.974 0 Q CA -0.472 55.445 55.803 0.190 0.000 0.723 0 Q CB 2.035 30.857 28.738 0.140 0.000 1.281 0 Q HN 0.877 nan 8.270 nan 0.000 0.470 1 c N -0.169 118.508 118.600 0.129 0.000 2.611 1 c HA 0.535 5.105 4.570 -0.000 0.000 0.416 1 c C 1.726 175.843 174.090 0.045 0.000 1.366 1 c CA 0.915 57.288 56.329 0.073 0.000 1.761 1 c CB -0.836 41.680 42.510 0.009 0.000 2.619 1 c HN 1.088 nan 8.230 nan 0.000 0.606 2 G N 2.963 111.756 108.800 -0.011 0.000 2.196 2 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.268 2 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.268 2 G C 0.068 175.096 174.900 0.213 0.000 0.975 2 G CA 0.796 45.841 45.100 -0.092 0.000 0.648 2 G HN 1.040 nan 8.290 nan 0.000 0.538 3 Q N 1.052 121.018 119.800 0.275 0.000 2.322 3 Q HA 0.372 4.712 4.340 -0.000 0.000 0.256 3 Q C 0.483 176.656 176.000 0.289 0.000 0.960 3 Q CA -0.196 55.754 55.803 0.246 0.000 0.934 3 Q CB 0.860 29.696 28.738 0.163 0.000 1.200 3 Q HN 0.598 nan 8.270 nan 0.000 0.435 4 K N 1.212 121.760 120.400 0.247 0.000 2.148 4 K HA 0.400 4.720 4.320 -0.000 0.000 0.239 4 K C -0.118 176.536 176.600 0.089 0.000 1.018 4 K CA -0.692 55.676 56.287 0.135 0.000 0.923 4 K CB 0.572 33.122 32.500 0.084 0.000 1.117 4 K HN 0.185 nan 8.250 nan 0.000 0.477 5 T N 2.405 116.988 114.554 0.049 0.000 2.811 5 T HA 0.210 4.560 4.350 -0.000 0.000 0.309 5 T C -0.635 174.083 174.700 0.030 0.000 1.005 5 T CA -0.604 61.520 62.100 0.040 0.000 0.955 5 T CB -0.110 68.776 68.868 0.030 0.000 0.970 5 T HN 0.149 nan 8.240 nan 0.000 0.496 6 L N 4.571 125.816 121.223 0.035 0.000 2.257 6 L HA 0.452 4.792 4.340 -0.000 0.000 0.290 6 L C 0.623 177.506 176.870 0.023 0.000 1.044 6 L CA -0.324 54.533 54.840 0.028 0.000 0.810 6 L CB 0.690 42.769 42.059 0.033 0.000 1.193 6 L HN 0.325 nan 8.230 nan 0.000 0.425 7 R N 3.747 124.257 120.500 0.017 0.000 2.198 7 R HA 0.422 4.762 4.340 -0.000 0.000 0.339 7 R C -1.429 174.879 176.300 0.013 0.000 1.020 7 R CA -1.503 54.606 56.100 0.015 0.000 0.864 7 R CB 0.193 30.500 30.300 0.012 0.000 1.105 7 R HN 0.505 nan 8.270 nan 0.000 0.463 11 I N 4.353 124.903 120.570 -0.033 0.000 2.072 11 I HA -0.075 4.095 4.170 -0.000 0.000 0.235 11 I C 1.964 178.038 176.117 -0.073 0.000 1.058 11 I CA 2.424 63.700 61.300 -0.040 0.000 1.320 11 I CB -0.194 37.801 38.000 -0.008 0.000 1.047 11 I HN 0.776 nan 8.210 nan 0.000 0.397 12 G N -1.813 106.944 108.800 -0.072 0.000 3.434 12 G HA2 0.522 4.482 3.960 -0.000 0.000 0.192 12 G HA3 0.522 4.482 3.960 -0.000 0.000 0.192 12 G C 0.612 175.426 174.900 -0.143 0.000 1.704 12 G CA 0.144 45.186 45.100 -0.097 0.000 0.936 12 G HN 0.732 nan 8.290 nan 0.000 0.623 13 G N -0.531 108.198 108.800 -0.118 0.000 2.564 13 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.273 13 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.273 13 G C -0.370 174.413 174.900 -0.196 0.000 1.242 13 G CA 0.775 45.793 45.100 -0.137 0.000 0.951 13 G HN 1.004 nan 8.290 nan 0.000 0.564 14 E N -1.454 118.606 120.200 -0.233 0.000 2.366 14 E HA 0.599 4.949 4.350 -0.000 0.000 0.278 14 E C -0.663 175.757 176.600 -0.300 0.000 0.923 14 E CA -0.855 55.399 56.400 -0.243 0.000 0.761 14 E CB 1.182 30.826 29.700 -0.093 0.000 1.231 14 E HN 0.447 nan 8.360 nan 0.000 0.443 15 F N 1.308 121.231 119.950 -0.045 0.000 2.553 15 F HA 0.340 4.867 4.527 -0.000 0.000 0.356 15 F C 1.242 177.004 175.800 -0.063 0.000 1.142 15 F CA 0.621 58.589 58.000 -0.053 0.000 1.322 15 F CB 0.612 39.593 39.000 -0.031 0.000 1.126 15 F HN 0.484 nan 8.300 nan 0.000 0.599 16 T N -2.334 112.285 114.554 0.109 0.000 2.647 16 T HA 0.687 5.037 4.350 -0.000 0.000 0.295 16 T C -0.588 174.111 174.700 -0.002 0.000 1.126 16 T CA -0.911 61.199 62.100 0.016 0.000 1.040 16 T CB 1.476 70.310 68.868 -0.057 0.000 1.472 16 T HN 0.619 nan 8.240 nan 0.000 0.500 17 T N -0.852 113.683 114.554 -0.032 0.000 2.908 17 T HA 0.531 4.881 4.350 -0.000 0.000 0.290 17 T C 1.126 175.785 174.700 -0.069 0.000 1.034 17 T CA -0.833 61.250 62.100 -0.027 0.000 1.010 17 T CB 0.852 69.712 68.868 -0.014 0.000 1.068 17 T HN 0.677 nan 8.240 nan 0.000 0.481 18 I N -0.727 119.816 120.570 -0.045 0.000 2.850 18 I HA 0.046 4.216 4.170 -0.000 0.000 0.266 18 I C 1.849 177.891 176.117 -0.124 0.000 1.257 18 I CA 0.745 62.000 61.300 -0.076 0.000 1.465 18 I CB -1.548 36.463 38.000 0.019 0.000 1.091 18 I HN 0.636 nan 8.210 nan 0.000 0.467 19 E N 1.416 121.566 120.200 -0.083 0.000 2.118 19 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 19 E C 1.859 178.373 176.600 -0.143 0.000 0.992 19 E CA 1.234 57.582 56.400 -0.087 0.000 0.804 19 E CB -0.330 29.346 29.700 -0.040 0.000 0.741 19 E HN 0.532 nan 8.360 nan 0.000 0.458 20 N N 0.059 118.670 118.700 -0.148 0.000 2.354 20 N HA -0.057 4.683 4.740 -0.000 0.000 0.179 20 N C 0.063 175.385 175.510 -0.313 0.000 1.021 20 N CA 0.732 53.687 53.050 -0.158 0.000 0.887 20 N CB 0.381 38.810 38.487 -0.097 0.000 0.974 20 N HN 0.112 nan 8.380 nan 0.000 0.437 21 Q N -0.141 119.375 119.800 -0.474 0.000 3.230 21 Q HA 0.232 4.572 4.340 -0.000 0.000 0.303 21 Q C -2.065 173.335 176.000 -0.999 0.000 0.884 21 Q CA -1.240 54.026 55.803 -0.896 0.000 0.859 21 Q CB 1.704 30.194 28.738 -0.414 0.000 1.432 21 Q HN 0.216 nan 8.270 nan 0.000 0.403 22 P HA -0.098 nan 4.420 nan 0.000 0.230 22 P C 0.576 177.778 177.300 -0.163 0.000 1.158 22 P CA 0.786 63.641 63.100 -0.408 0.000 0.769 22 P CB -0.064 31.506 31.700 -0.216 0.000 0.807 23 W N -2.073 119.316 121.300 0.149 0.000 3.077 23 W HA 0.317 4.977 4.660 0.000 0.000 0.266 23 W C 0.593 177.194 176.519 0.138 0.000 1.300 23 W CA -0.972 56.438 57.345 0.109 0.000 1.586 23 W CB -1.624 27.880 29.460 0.074 0.000 1.103 23 W HN -0.268 nan 8.180 nan 0.000 0.652 24 F N 3.103 123.067 119.950 0.023 0.000 2.571 24 F HA 0.416 4.943 4.527 -0.000 0.000 0.384 24 F C 0.507 176.407 175.800 0.168 0.000 1.058 24 F CA -0.806 57.268 58.000 0.124 0.000 1.200 24 F CB 0.372 39.378 39.000 0.010 0.000 1.077 24 F HN -0.016 nan 8.300 nan 0.000 0.558 25 A N 5.472 127.994 122.820 -0.497 0.000 2.305 25 A HA 0.782 5.102 4.320 -0.000 0.000 0.322 25 A C -0.762 176.513 177.584 -0.515 0.000 1.187 25 A CA -0.307 51.550 52.037 -0.300 0.000 0.825 25 A CB 0.618 19.540 19.000 -0.130 0.000 1.164 25 A HN 1.090 nan 8.150 nan 0.000 0.498 26 A N 3.033 125.911 122.820 0.096 0.000 2.256 26 A HA 0.647 4.967 4.320 -0.000 0.000 0.317 26 A C -0.419 177.380 177.584 0.359 0.000 1.318 26 A CA -0.303 51.996 52.037 0.436 0.000 0.894 26 A CB -0.109 19.404 19.000 0.854 0.000 1.165 26 A HN 0.722 nan 8.150 nan 0.000 0.525 27 I N 2.509 123.090 120.570 0.017 0.000 2.359 27 I HA 0.434 4.604 4.170 -0.000 0.000 0.294 27 I C -0.869 175.117 176.117 -0.219 0.000 0.987 27 I CA -0.372 60.944 61.300 0.026 0.000 1.225 27 I CB 1.174 39.196 38.000 0.037 0.000 1.366 27 I HN 0.659 nan 8.210 nan 0.000 0.466 28 Y N 4.378 124.781 120.300 0.173 0.000 2.570 28 Y HA 0.577 5.127 4.550 -0.000 0.000 0.345 28 Y C -0.063 175.856 175.900 0.031 0.000 1.014 28 Y CA -0.980 57.186 58.100 0.111 0.000 1.063 28 Y CB 1.754 40.327 38.460 0.187 0.000 1.272 28 Y HN 0.351 nan 8.280 nan 0.000 0.477 29 R N 1.483 122.000 120.500 0.029 0.000 2.393 29 R HA 0.422 4.762 4.340 -0.000 0.000 0.310 29 R C -0.596 175.555 176.300 -0.249 0.000 0.968 29 R CA -0.924 54.978 56.100 -0.331 0.000 0.867 29 R CB 1.463 31.407 30.300 -0.594 0.000 1.124 29 R HN 0.578 nan 8.270 nan 0.000 0.450 30 R N 2.563 122.896 120.500 -0.278 0.000 2.265 30 R HA 0.154 4.494 4.340 -0.000 0.000 0.314 30 R C 0.347 176.483 176.300 -0.274 0.000 1.053 30 R CA -0.128 55.877 56.100 -0.158 0.000 0.931 30 R CB 0.537 30.776 30.300 -0.101 0.000 1.024 30 R HN 0.687 nan 8.270 nan 0.000 0.457 31 H N 3.145 122.153 119.070 -0.105 0.000 4.454 31 H HA 0.354 4.910 4.556 -0.000 0.000 0.151 31 H C -0.021 175.267 175.328 -0.066 0.000 1.426 31 H CA -0.126 55.860 56.048 -0.104 0.000 1.393 31 H CB 0.602 30.309 29.762 -0.091 0.000 1.523 31 H HN 0.372 nan 8.280 nan 0.000 0.420 32 R N -0.175 120.402 120.500 0.129 0.000 2.531 32 R HA 0.344 4.684 4.340 -0.000 0.000 0.293 32 R C 0.267 176.585 176.300 0.029 0.000 1.124 32 R CA -0.023 56.108 56.100 0.052 0.000 0.945 32 R CB 1.167 31.494 30.300 0.045 0.000 1.195 32 R HN 0.896 nan 8.270 nan 0.000 0.433 33 G N 0.608 109.418 108.800 0.016 0.000 2.234 33 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.235 33 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.235 33 G C 0.528 175.429 174.900 0.002 0.000 0.997 33 G CA -0.053 45.050 45.100 0.005 0.000 0.623 33 G HN 1.630 nan 8.290 nan 0.000 0.514 34 G N -1.314 107.493 108.800 0.011 0.000 2.743 34 G HA2 0.530 4.490 3.960 -0.000 0.000 0.192 34 G HA3 0.530 4.490 3.960 -0.000 0.000 0.192 34 G C -0.186 174.720 174.900 0.011 0.000 1.077 34 G CA 0.836 45.940 45.100 0.007 0.000 0.956 34 G HN 2.293 nan 8.290 nan 0.000 0.556 35 S N -1.178 114.548 115.700 0.043 0.000 2.592 35 S HA 0.827 5.297 4.470 -0.000 0.000 0.275 35 S C 0.176 174.895 174.600 0.198 0.000 1.169 35 S CA -0.003 58.236 58.200 0.065 0.000 0.958 35 S CB 2.403 65.583 63.200 -0.033 0.000 1.095 35 S HN 1.613 nan 8.310 nan 0.000 0.471 36 V N 0.294 120.315 119.914 0.178 0.000 0.346 36 V HA -0.150 3.970 4.120 -0.000 0.000 0.092 36 V C 0.875 177.117 176.094 0.247 0.000 2.849 36 V CA 1.292 63.665 62.300 0.121 0.000 3.870 36 V CB -1.723 30.127 31.823 0.046 0.000 1.112 36 V HN 1.041 nan 8.190 nan 0.000 1.172 37 T N 1.163 115.885 114.554 0.280 0.000 2.902 37 T HA 0.275 4.625 4.350 -0.000 0.000 0.301 37 T C -0.603 174.260 174.700 0.271 0.000 1.012 37 T CA 0.554 62.805 62.100 0.251 0.000 1.151 37 T CB 0.088 69.121 68.868 0.275 0.000 0.946 37 T HN 0.347 nan 8.240 nan 0.000 0.542 38 Y N 5.083 125.388 120.300 0.010 0.000 2.377 38 Y HA 0.309 4.859 4.550 -0.000 0.000 0.330 38 Y C 0.681 176.443 175.900 -0.230 0.000 1.108 38 Y CA -0.214 57.689 58.100 -0.328 0.000 1.308 38 Y CB 0.496 38.701 38.460 -0.426 0.000 1.216 38 Y HN 0.426 nan 8.280 nan 0.000 0.518 39 V N 3.479 122.883 119.914 -0.849 0.000 2.599 39 V HA 0.111 4.231 4.120 -0.000 0.000 0.237 39 V C 0.090 175.745 176.094 -0.731 0.000 1.081 39 V CA 0.487 62.452 62.300 -0.558 0.000 1.107 39 V CB 0.342 32.008 31.823 -0.261 0.000 0.808 39 V HN 0.815 nan 8.190 nan 0.000 0.486 40 c N -1.237 116.747 118.600 -1.026 0.000 3.303 40 c HA 0.626 5.196 4.570 -0.000 0.000 0.340 40 c C 0.519 174.426 174.090 -0.305 0.000 1.274 40 c CA -0.756 55.251 56.329 -0.537 0.000 1.234 40 c CB 0.850 43.075 42.510 -0.474 0.000 1.532 40 c HN 0.595 nan 8.230 nan 0.000 0.483 41 G N 0.334 109.189 108.800 0.092 0.000 2.562 41 G HA2 0.680 4.640 3.960 -0.000 0.000 0.275 41 G HA3 0.680 4.640 3.960 -0.000 0.000 0.275 41 G C 0.000 174.848 174.900 -0.086 0.000 1.196 41 G CA 0.499 45.673 45.100 0.122 0.000 0.908 41 G HN 1.420 nan 8.290 nan 0.000 0.524 42 G N -1.814 106.816 108.800 -0.283 0.000 2.645 42 G HA2 0.548 4.508 3.960 -0.000 0.000 0.292 42 G HA3 0.548 4.508 3.960 -0.000 0.000 0.292 42 G C -1.372 173.473 174.900 -0.092 0.000 1.415 42 G CA -0.334 44.698 45.100 -0.113 0.000 0.785 42 G HN 0.875 nan 8.290 nan 0.000 0.483 43 S N 0.101 115.814 115.700 0.023 0.000 2.677 43 S HA 0.409 4.879 4.470 -0.000 0.000 0.283 43 S C -0.610 174.030 174.600 0.068 0.000 1.159 43 S CA -0.540 57.725 58.200 0.108 0.000 1.001 43 S CB 1.464 64.743 63.200 0.131 0.000 1.032 43 S HN 0.624 nan 8.310 nan 0.000 0.487 44 L N 5.772 127.045 121.223 0.083 0.000 2.433 44 L HA 0.259 4.599 4.340 -0.000 0.000 0.275 44 L C 0.739 177.594 176.870 -0.025 0.000 1.128 44 L CA 0.289 55.128 54.840 -0.001 0.000 0.875 44 L CB 0.518 42.566 42.059 -0.018 0.000 1.171 44 L HN 0.970 nan 8.230 nan 0.000 0.463 45 M N 2.553 122.125 119.600 -0.048 0.000 2.304 45 M HA 0.235 4.715 4.480 -0.000 0.000 0.281 45 M C 0.165 176.413 176.300 -0.087 0.000 1.014 45 M CA -0.241 55.026 55.300 -0.055 0.000 1.054 45 M CB 0.798 33.391 32.600 -0.012 0.000 1.551 45 M HN 0.468 nan 8.290 nan 0.000 0.548 46 S N -1.373 114.261 115.700 -0.108 0.000 2.615 46 S HA 0.579 5.049 4.470 -0.000 0.000 0.269 46 S C -2.708 171.764 174.600 -0.214 0.000 1.161 46 S CA -0.925 57.211 58.200 -0.107 0.000 0.817 46 S CB 1.170 64.423 63.200 0.090 0.000 1.131 46 S HN -0.153 nan 8.310 nan 0.000 0.467 47 P HA 0.035 nan 4.420 nan 0.000 0.216 47 P C 0.806 178.046 177.300 -0.101 0.000 1.150 47 P CA 1.257 64.349 63.100 -0.012 0.000 0.843 47 P CB -0.143 31.701 31.700 0.242 0.000 0.787 48 c N -4.759 113.766 118.600 -0.125 0.000 2.906 48 c HA 0.241 4.811 4.570 -0.000 0.000 0.274 48 c C 0.343 174.113 174.090 -0.534 0.000 1.257 48 c CA -0.610 55.518 56.329 -0.335 0.000 1.695 48 c CB -1.532 40.754 42.510 -0.373 0.000 1.958 48 c HN 0.201 nan 8.230 nan 0.000 0.619 49 W N 0.234 121.434 121.300 -0.166 0.000 2.600 49 W HA 0.597 5.257 4.660 -0.000 0.000 0.325 49 W C -0.762 175.662 176.519 -0.158 0.000 1.034 49 W CA -0.522 56.733 57.345 -0.151 0.000 1.226 49 W CB 1.009 30.399 29.460 -0.116 0.000 1.379 49 W HN -0.321 nan 8.180 nan 0.000 0.466 50 V N 5.488 125.456 119.914 0.090 0.000 2.427 50 V HA 0.410 4.530 4.120 -0.000 0.000 0.286 50 V C -0.176 175.976 176.094 0.097 0.000 1.034 50 V CA -1.019 61.305 62.300 0.040 0.000 0.893 50 V CB 1.509 33.306 31.823 -0.043 0.000 0.982 50 V HN 0.497 nan 8.190 nan 0.000 0.452 51 I N 3.624 124.241 120.570 0.078 0.000 2.392 51 I HA 0.643 4.813 4.170 -0.000 0.000 0.295 51 I C 0.261 176.423 176.117 0.075 0.000 0.985 51 I CA 0.670 62.022 61.300 0.086 0.000 1.221 51 I CB 1.757 39.806 38.000 0.080 0.000 1.366 51 I HN 0.781 nan 8.210 nan 0.000 0.467 52 S N 4.292 120.048 115.700 0.093 0.000 2.973 52 S HA 0.830 5.300 4.470 -0.000 0.000 0.317 52 S C -1.362 173.278 174.600 0.068 0.000 1.196 52 S CA -0.324 57.937 58.200 0.101 0.000 0.894 52 S CB 1.349 64.677 63.200 0.214 0.000 1.292 52 S HN 0.722 nan 8.310 nan 0.000 0.614 53 A N 1.135 123.957 122.820 0.003 0.000 2.304 53 A HA 0.563 4.883 4.320 -0.000 0.000 0.323 53 A C 1.053 178.570 177.584 -0.112 0.000 1.195 53 A CA 0.299 52.269 52.037 -0.112 0.000 0.826 53 A CB 0.732 19.563 19.000 -0.282 0.000 1.184 53 A HN 0.984 nan 8.150 nan 0.000 0.496 54 T N 0.036 114.549 114.554 -0.068 0.000 2.881 54 T HA -0.226 4.124 4.350 -0.000 0.000 0.270 54 T C 1.533 176.022 174.700 -0.351 0.000 1.068 54 T CA 2.089 64.126 62.100 -0.106 0.000 1.131 54 T CB -0.736 68.028 68.868 -0.175 0.000 0.871 54 T HN 0.873 nan 8.240 nan 0.000 0.479 55 H N -0.426 118.408 119.070 -0.394 0.000 2.489 55 H HA -0.028 4.528 4.556 -0.000 0.000 0.293 55 H C 2.014 177.146 175.328 -0.328 0.000 1.066 55 H CA 1.231 57.056 56.048 -0.373 0.000 1.305 55 H CB -1.107 28.471 29.762 -0.308 0.000 1.386 55 H HN 0.499 nan 8.280 nan 0.000 0.551 56 c N 0.480 118.573 118.600 -0.846 0.000 2.422 56 c HA -0.072 4.498 4.570 -0.000 0.000 0.279 56 c C 1.927 175.555 174.090 -0.768 0.000 1.305 56 c CA 0.672 56.425 56.329 -0.959 0.000 1.757 56 c CB -1.315 40.244 42.510 -1.585 0.000 1.962 56 c HN 0.526 nan 8.230 nan 0.000 0.499 57 F N -1.469 118.400 119.950 -0.134 0.000 2.706 57 F HA 0.290 4.817 4.527 -0.000 0.000 0.308 57 F C 1.775 177.569 175.800 -0.009 0.000 1.095 57 F CA -0.311 57.659 58.000 -0.049 0.000 1.244 57 F CB -0.625 38.250 39.000 -0.208 0.000 1.063 57 F HN -0.040 nan 8.300 nan 0.000 0.582 58 I N 0.934 121.521 120.570 0.029 0.000 2.264 58 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 58 I C 1.670 177.767 176.117 -0.035 0.000 1.111 58 I CA 1.459 62.740 61.300 -0.032 0.000 1.382 58 I CB -0.609 37.315 38.000 -0.128 0.000 1.060 58 I HN 0.028 nan 8.210 nan 0.000 0.418 59 D N -1.490 118.867 120.400 -0.072 0.000 2.333 59 D HA -0.028 4.612 4.640 -0.000 0.000 0.208 59 D C -0.080 175.804 176.300 -0.692 0.000 0.984 59 D CA 0.774 54.563 54.000 -0.353 0.000 0.873 59 D CB 0.131 40.697 40.800 -0.391 0.000 0.935 59 D HN 0.340 nan 8.370 nan 0.000 0.521 60 Y N -0.338 120.037 120.300 0.125 0.000 2.544 60 Y HA 0.248 4.798 4.550 -0.000 0.000 0.347 60 Y C -1.937 174.113 175.900 0.249 0.000 1.089 60 Y CA -1.642 56.541 58.100 0.139 0.000 1.230 60 Y CB 1.528 40.031 38.460 0.071 0.000 1.101 60 Y HN -0.139 nan 8.280 nan 0.000 0.641 61 P HA -0.028 nan 4.420 nan 0.000 0.253 61 P C -0.222 177.190 177.300 0.187 0.000 1.281 61 P CA 0.376 63.591 63.100 0.193 0.000 0.792 61 P CB 0.342 32.100 31.700 0.096 0.000 1.193 62 K N 1.538 122.090 120.400 0.254 0.000 2.262 62 K HA 0.096 4.416 4.320 -0.000 0.000 0.282 62 K C 1.527 178.281 176.600 0.258 0.000 1.066 62 K CA -0.279 56.120 56.287 0.186 0.000 0.901 62 K CB 1.074 33.653 32.500 0.132 0.000 1.089 62 K HN 0.075 nan 8.250 nan 0.000 0.476 63 K N 2.720 123.212 120.400 0.153 0.000 2.160 63 K HA -0.190 4.130 4.320 -0.000 0.000 0.206 63 K C 0.931 177.635 176.600 0.174 0.000 1.047 63 K CA 1.485 57.857 56.287 0.142 0.000 0.930 63 K CB 0.141 32.652 32.500 0.018 0.000 0.720 63 K HN 0.489 nan 8.250 nan 0.000 0.450 64 E N 1.120 121.380 120.200 0.100 0.000 2.502 64 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 64 E C 0.439 177.043 176.600 0.006 0.000 1.062 64 E CA 0.577 57.005 56.400 0.047 0.000 0.867 64 E CB 0.010 29.723 29.700 0.021 0.000 0.888 64 E HN 0.453 nan 8.360 nan 0.000 0.510 65 D N 0.295 120.675 120.400 -0.034 0.000 2.323 65 D HA -0.019 4.621 4.640 -0.000 0.000 0.209 65 D C -0.139 175.971 176.300 -0.317 0.000 0.973 65 D CA 0.426 54.283 54.000 -0.238 0.000 0.874 65 D CB -0.038 40.502 40.800 -0.434 0.000 0.930 65 D HN 0.223 nan 8.370 nan 0.000 0.521 66 Y N 0.648 120.946 120.300 -0.002 0.000 2.308 66 Y HA 0.262 4.812 4.550 -0.000 0.000 0.329 66 Y C 0.665 176.587 175.900 0.036 0.000 1.111 66 Y CA -0.670 57.448 58.100 0.030 0.000 1.179 66 Y CB 1.227 39.711 38.460 0.040 0.000 1.201 66 Y HN -0.260 nan 8.280 nan 0.000 0.483 67 I N 4.384 125.087 120.570 0.222 0.000 2.378 67 I HA 0.312 4.482 4.170 -0.000 0.000 0.291 67 I C -0.507 175.759 176.117 0.248 0.000 0.992 67 I CA -0.944 60.448 61.300 0.154 0.000 1.154 67 I CB 1.345 39.404 38.000 0.099 0.000 1.315 67 I HN 0.350 nan 8.210 nan 0.000 0.448 68 V N 7.323 127.327 119.914 0.149 0.000 2.513 68 V HA 0.572 4.692 4.120 -0.000 0.000 0.299 68 V C -1.401 174.777 176.094 0.141 0.000 1.035 68 V CA -0.307 62.122 62.300 0.216 0.000 0.889 68 V CB 1.708 33.620 31.823 0.148 0.000 0.988 68 V HN 0.526 nan 8.190 nan 0.000 0.440 69 Y N 5.210 125.730 120.300 0.367 0.000 2.457 69 Y HA 0.803 5.353 4.550 -0.000 0.000 0.333 69 Y C -0.190 175.903 175.900 0.322 0.000 1.119 69 Y CA -0.763 57.544 58.100 0.344 0.000 1.143 69 Y CB 1.993 40.642 38.460 0.316 0.000 1.230 69 Y HN 0.553 nan 8.280 nan 0.000 0.469 70 L N 0.937 122.456 121.223 0.494 0.000 2.381 70 L HA 0.641 4.981 4.340 -0.000 0.000 0.268 70 L C 0.415 177.489 176.870 0.341 0.000 0.997 70 L CA -0.575 54.488 54.840 0.372 0.000 0.818 70 L CB 1.857 44.136 42.059 0.366 0.000 1.310 70 L HN 0.783 nan 8.230 nan 0.000 0.416 71 G N 1.766 110.728 108.800 0.270 0.000 2.182 71 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.248 71 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.248 71 G C 0.230 175.256 174.900 0.211 0.000 1.042 71 G CA 0.341 45.565 45.100 0.206 0.000 0.775 71 G HN 0.596 nan 8.290 nan 0.000 0.501 72 R N -0.117 120.549 120.500 0.277 0.000 2.439 72 R HA 0.602 4.942 4.340 -0.000 0.000 0.310 72 R C 1.324 177.823 176.300 0.332 0.000 0.955 72 R CA 0.058 56.318 56.100 0.267 0.000 0.853 72 R CB 0.984 31.450 30.300 0.276 0.000 1.171 72 R HN 0.383 nan 8.270 nan 0.000 0.449 73 S N 3.460 119.304 115.700 0.240 0.000 2.539 73 S HA 0.310 4.780 4.470 -0.000 0.000 0.221 73 S C 0.180 174.985 174.600 0.342 0.000 0.987 73 S CA -0.528 57.806 58.200 0.223 0.000 0.929 73 S CB 0.337 63.593 63.200 0.093 0.000 0.832 73 S HN 0.531 nan 8.310 nan 0.000 0.492 74 R N 0.265 120.953 120.500 0.314 0.000 2.621 74 R HA 0.462 4.802 4.340 -0.000 0.000 0.292 74 R C 0.056 176.293 176.300 -0.105 0.000 0.969 74 R CA -0.807 55.393 56.100 0.167 0.000 0.887 74 R CB 1.532 31.852 30.300 0.033 0.000 1.180 74 R HN 0.092 nan 8.270 nan 0.000 0.450 75 L N 1.846 122.848 121.223 -0.368 0.000 2.005 75 L HA -0.069 4.271 4.340 -0.000 0.000 0.207 75 L C 0.721 177.412 176.870 -0.298 0.000 1.072 75 L CA 2.044 56.430 54.840 -0.756 0.000 0.744 75 L CB -0.077 41.605 42.059 -0.627 0.000 0.895 75 L HN 0.607 nan 8.230 nan 0.000 0.433 76 N N -0.961 117.628 118.700 -0.186 0.000 2.238 76 N HA 0.182 4.922 4.740 -0.000 0.000 0.235 76 N C -0.531 174.896 175.510 -0.137 0.000 1.209 76 N CA 0.648 53.618 53.050 -0.133 0.000 0.879 76 N CB 0.662 39.103 38.487 -0.077 0.000 1.136 76 N HN 0.426 nan 8.380 nan 0.000 0.517 77 S N -0.682 114.928 115.700 -0.150 0.000 2.638 77 S HA 0.463 4.933 4.470 -0.000 0.000 0.274 77 S C -0.862 173.653 174.600 -0.142 0.000 1.157 77 S CA -0.929 57.195 58.200 -0.127 0.000 0.826 77 S CB 1.691 64.844 63.200 -0.077 0.000 1.139 77 S HN -0.118 nan 8.310 nan 0.000 0.474 78 N N 0.950 119.585 118.700 -0.108 0.000 2.513 78 N HA 0.509 5.249 4.740 -0.000 0.000 0.274 78 N C -0.804 174.683 175.510 -0.039 0.000 1.189 78 N CA 0.054 53.050 53.050 -0.092 0.000 0.975 78 N CB 1.002 39.455 38.487 -0.057 0.000 1.157 78 N HN 0.690 nan 8.380 nan 0.000 0.465 79 T N 1.599 116.148 114.554 -0.009 0.000 2.807 79 T HA 0.224 4.574 4.350 -0.000 0.000 0.279 79 T C -0.291 174.430 174.700 0.036 0.000 0.993 79 T CA -0.644 61.472 62.100 0.026 0.000 0.970 79 T CB 1.051 69.955 68.868 0.061 0.000 0.950 79 T HN 0.232 nan 8.240 nan 0.000 0.441 80 Q N 1.463 121.280 119.800 0.028 0.000 2.239 80 Q HA 0.403 4.743 4.340 -0.000 0.000 0.286 80 Q C 1.368 177.394 176.000 0.044 0.000 1.102 80 Q CA 1.414 57.234 55.803 0.029 0.000 0.936 80 Q CB -0.221 28.529 28.738 0.020 0.000 1.127 80 Q HN 1.087 nan 8.270 nan 0.000 0.380 81 G N 1.572 110.402 108.800 0.050 0.000 2.232 81 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.226 81 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.226 81 G C -0.055 174.902 174.900 0.095 0.000 0.996 81 G CA -0.016 45.122 45.100 0.063 0.000 0.626 81 G HN 0.717 nan 8.290 nan 0.000 0.509 82 E N 1.132 121.402 120.200 0.116 0.000 2.459 82 E HA 0.414 4.764 4.350 -0.000 0.000 0.264 82 E C 0.213 176.921 176.600 0.180 0.000 1.055 82 E CA 0.218 56.730 56.400 0.187 0.000 0.957 82 E CB 0.393 30.218 29.700 0.209 0.000 0.952 82 E HN 0.239 nan 8.360 nan 0.000 0.448 83 M N 2.016 121.751 119.600 0.225 0.000 2.326 83 M HA 0.277 4.757 4.480 -0.000 0.000 0.306 83 M C -0.537 175.703 176.300 -0.099 0.000 1.054 83 M CA -0.719 54.597 55.300 0.027 0.000 0.922 83 M CB 1.956 34.559 32.600 0.006 0.000 1.632 83 M HN 0.617 nan 8.290 nan 0.000 0.436 84 K N 2.300 122.450 120.400 -0.416 0.000 2.143 84 K HA 0.739 5.059 4.320 -0.000 0.000 0.272 84 K C -1.749 174.399 176.600 -0.753 0.000 1.001 84 K CA -0.103 55.775 56.287 -0.682 0.000 0.915 84 K CB 1.102 33.225 32.500 -0.628 0.000 1.047 84 K HN 0.461 nan 8.250 nan 0.000 0.458 85 F N 0.911 120.695 119.950 -0.277 0.000 2.613 85 F HA 0.339 4.866 4.527 -0.000 0.000 0.314 85 F C 0.133 175.853 175.800 -0.132 0.000 1.075 85 F CA -0.866 57.041 58.000 -0.154 0.000 0.945 85 F CB 2.066 41.001 39.000 -0.109 0.000 1.310 85 F HN 0.470 nan 8.300 nan 0.000 0.467 86 E N 0.327 120.583 120.200 0.093 0.000 2.239 86 E HA 0.614 4.964 4.350 -0.000 0.000 0.261 86 E C -1.360 175.260 176.600 0.033 0.000 1.016 86 E CA -0.975 55.450 56.400 0.042 0.000 0.882 86 E CB 2.329 32.032 29.700 0.005 0.000 1.190 86 E HN 0.231 nan 8.360 nan 0.000 0.415 87 V N 2.688 122.607 119.914 0.010 0.000 2.328 87 V HA 0.069 4.189 4.120 -0.000 0.000 0.278 87 V C 0.646 176.699 176.094 -0.068 0.000 1.021 87 V CA -0.340 61.929 62.300 -0.051 0.000 0.838 87 V CB 1.108 32.897 31.823 -0.058 0.000 0.999 87 V HN 0.630 nan 8.190 nan 0.000 0.447 88 E N 3.091 123.218 120.200 -0.121 0.000 2.318 88 E HA 0.074 4.424 4.350 -0.000 0.000 0.193 88 E C 0.472 177.005 176.600 -0.111 0.000 0.998 88 E CA 0.395 56.728 56.400 -0.112 0.000 0.859 88 E CB 0.548 30.163 29.700 -0.143 0.000 0.812 88 E HN 0.743 nan 8.360 nan 0.000 0.492 89 N N 0.239 118.852 118.700 -0.145 0.000 2.503 89 N HA 0.175 4.915 4.740 -0.000 0.000 0.287 89 N C -1.901 173.555 175.510 -0.090 0.000 1.096 89 N CA -0.380 52.619 53.050 -0.084 0.000 0.936 89 N CB 1.327 39.793 38.487 -0.034 0.000 1.570 89 N HN -0.113 nan 8.380 nan 0.000 0.504 90 L N 5.816 126.978 121.223 -0.101 0.000 2.277 90 L HA 0.580 4.920 4.340 -0.000 0.000 0.284 90 L C -1.016 175.784 176.870 -0.115 0.000 1.028 90 L CA -0.594 54.131 54.840 -0.192 0.000 0.835 90 L CB 0.663 42.539 42.059 -0.305 0.000 1.215 90 L HN 0.540 nan 8.230 nan 0.000 0.425 91 I N 4.723 125.249 120.570 -0.074 0.000 2.330 91 I HA 0.529 4.699 4.170 -0.000 0.000 0.289 91 I C -1.472 174.665 176.117 0.032 0.000 1.001 91 I CA -0.330 60.953 61.300 -0.029 0.000 1.193 91 I CB 0.940 38.902 38.000 -0.063 0.000 1.345 91 I HN 0.403 nan 8.210 nan 0.000 0.461 92 L N 7.109 128.370 121.223 0.062 0.000 2.344 92 L HA 0.443 4.783 4.340 -0.000 0.000 0.272 92 L C -0.132 176.876 176.870 0.230 0.000 1.035 92 L CA -0.504 54.406 54.840 0.117 0.000 0.807 92 L CB 0.945 43.036 42.059 0.052 0.000 1.237 92 L HN 0.648 nan 8.230 nan 0.000 0.442 93 H N 0.641 119.774 119.070 0.105 0.000 2.690 93 H HA 0.112 4.668 4.556 -0.000 0.000 0.314 93 H C 0.423 175.830 175.328 0.131 0.000 1.069 93 H CA -0.284 55.800 56.048 0.060 0.000 1.436 93 H CB 0.956 30.505 29.762 -0.356 0.000 1.462 93 H HN 0.403 nan 8.280 nan 0.000 0.511 94 K N 2.325 122.921 120.400 0.326 0.000 2.147 94 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 94 K C 0.445 177.240 176.600 0.324 0.000 1.049 94 K CA 1.127 57.583 56.287 0.282 0.000 0.936 94 K CB 0.282 32.911 32.500 0.215 0.000 0.722 94 K HN 0.653 nan 8.250 nan 0.000 0.446 95 D N -0.631 120.063 120.400 0.489 0.000 2.358 95 D HA -0.046 4.594 4.640 -0.000 0.000 0.224 95 D C -0.373 175.989 176.300 0.105 0.000 1.123 95 D CA -0.277 53.861 54.000 0.230 0.000 0.833 95 D CB -0.427 40.475 40.800 0.171 0.000 0.946 95 D HN 0.161 nan 8.370 nan 0.000 0.505 96 Y N 2.892 123.227 120.300 0.058 0.000 2.721 96 Y HA 0.066 4.616 4.550 -0.000 0.000 0.329 96 Y C 0.501 176.433 175.900 0.053 0.000 1.211 96 Y CA -0.155 57.960 58.100 0.025 0.000 1.512 96 Y CB 0.337 38.834 38.460 0.060 0.000 1.249 96 Y HN -0.090 nan 8.280 nan 0.000 0.549 97 S N 4.182 119.425 115.700 -0.761 0.000 2.685 97 S HA 0.986 5.456 4.470 -0.000 0.000 0.282 97 S C -1.183 173.023 174.600 -0.657 0.000 1.159 97 S CA -0.451 57.405 58.200 -0.573 0.000 0.833 97 S CB 1.662 64.711 63.200 -0.252 0.000 1.151 97 S HN 1.461 nan 8.310 nan 0.000 0.485 98 A N 0.675 123.274 122.820 -0.368 0.000 2.605 98 A HA 0.716 5.036 4.320 -0.000 0.000 0.294 98 A C -1.091 176.321 177.584 -0.286 0.000 1.062 98 A CA -0.494 51.299 52.037 -0.407 0.000 0.682 98 A CB 0.889 19.623 19.000 -0.443 0.000 1.278 98 A HN 0.979 nan 8.150 nan 0.000 0.410 99 D N -0.352 119.834 120.400 -0.357 0.000 2.424 99 D HA 0.405 5.045 4.640 -0.000 0.000 0.239 99 D C 1.381 177.502 176.300 -0.298 0.000 1.246 99 D CA 0.910 54.750 54.000 -0.266 0.000 1.129 99 D CB -0.642 40.025 40.800 -0.223 0.000 1.199 99 D HN 0.615 nan 8.370 nan 0.000 0.584 100 T N -2.794 111.609 114.554 -0.251 0.000 3.055 100 T HA 0.096 4.446 4.350 -0.000 0.000 0.265 100 T C 1.504 176.032 174.700 -0.287 0.000 1.111 100 T CA 0.483 62.454 62.100 -0.214 0.000 1.118 100 T CB -0.156 68.631 68.868 -0.135 0.000 0.909 100 T HN 0.291 nan 8.240 nan 0.000 0.501 101 L N -0.492 120.462 121.223 -0.449 0.000 2.738 101 L HA 0.629 4.969 4.340 -0.000 0.000 0.175 101 L C 1.071 177.261 176.870 -1.134 0.000 1.125 101 L CA 0.091 54.587 54.840 -0.573 0.000 0.857 101 L CB -0.127 41.639 42.059 -0.488 0.000 1.300 101 L HN 0.290 nan 8.230 nan 0.000 0.499 102 A N 0.380 122.290 122.820 -1.517 0.000 2.401 102 A HA 0.328 4.648 4.320 -0.000 0.000 0.259 102 A C -0.912 175.783 177.584 -1.482 0.000 1.103 102 A CA -0.090 50.636 52.037 -2.186 0.000 0.789 102 A CB -0.084 17.984 19.000 -1.554 0.000 1.035 102 A HN 0.448 nan 8.150 nan 0.000 0.491 103 H N 1.977 120.408 119.070 -1.064 0.000 2.459 103 H HA 0.359 4.915 4.556 -0.000 0.000 0.332 103 H C -0.574 174.458 175.328 -0.493 0.000 1.094 103 H CA -0.275 55.462 56.048 -0.518 0.000 1.224 103 H CB 1.038 30.738 29.762 -0.104 0.000 1.449 103 H HN 0.753 nan 8.280 nan 0.000 0.484 104 H N 1.830 120.783 119.070 -0.196 0.000 2.533 104 H HA 0.092 4.648 4.556 -0.000 0.000 0.343 104 H C 0.515 175.766 175.328 -0.129 0.000 1.160 104 H CA -0.702 55.281 56.048 -0.109 0.000 1.218 104 H CB 1.372 31.041 29.762 -0.154 0.000 1.566 104 H HN 0.669 nan 8.280 nan 0.000 0.522 105 N N 1.300 120.024 118.700 0.041 0.000 2.710 105 N HA -0.211 4.529 4.740 -0.000 0.000 0.249 105 N C -0.470 174.896 175.510 -0.241 0.000 1.059 105 N CA 0.763 53.669 53.050 -0.240 0.000 0.720 105 N CB -0.956 37.220 38.487 -0.518 0.000 0.983 105 N HN 0.627 nan 8.380 nan 0.000 0.544 106 D N 1.039 121.403 120.400 -0.060 0.000 2.508 106 D HA 0.445 5.085 4.640 -0.000 0.000 0.224 106 D C -0.150 176.064 176.300 -0.144 0.000 1.171 106 D CA 0.032 54.093 54.000 0.103 0.000 1.006 106 D CB -0.212 40.742 40.800 0.257 0.000 1.073 106 D HN 0.432 nan 8.370 nan 0.000 0.513 107 I N 1.466 121.878 120.570 -0.264 0.000 2.680 107 I HA 0.599 4.769 4.170 -0.000 0.000 0.291 107 I C -1.669 174.348 176.117 -0.166 0.000 1.244 107 I CA -0.509 60.587 61.300 -0.340 0.000 1.042 107 I CB 1.567 39.102 38.000 -0.775 0.000 1.277 107 I HN 0.294 nan 8.210 nan 0.000 0.423 108 A N 7.297 130.145 122.820 0.046 0.000 2.515 108 A HA 0.894 5.214 4.320 -0.000 0.000 0.296 108 A C -1.991 175.707 177.584 0.191 0.000 1.094 108 A CA -0.560 51.581 52.037 0.174 0.000 0.718 108 A CB 1.880 20.954 19.000 0.124 0.000 1.307 108 A HN 0.621 nan 8.150 nan 0.000 0.408 109 L N 1.009 122.316 121.223 0.141 0.000 2.362 109 L HA 0.573 4.913 4.340 -0.000 0.000 0.275 109 L C -1.479 175.448 176.870 0.095 0.000 0.998 109 L CA -0.544 54.363 54.840 0.112 0.000 0.820 109 L CB 1.811 43.841 42.059 -0.048 0.000 1.270 109 L HN 0.578 nan 8.230 nan 0.000 0.415 110 L N 3.932 125.221 121.223 0.110 0.000 2.325 110 L HA 0.454 4.794 4.340 -0.000 0.000 0.281 110 L C -0.197 176.615 176.870 -0.098 0.000 1.004 110 L CA -0.249 54.553 54.840 -0.063 0.000 0.823 110 L CB 1.640 43.577 42.059 -0.203 0.000 1.236 110 L HN 0.384 nan 8.230 nan 0.000 0.415 111 K N 4.646 124.803 120.400 -0.405 0.000 2.248 111 K HA 0.627 4.947 4.320 -0.000 0.000 0.281 111 K C -0.524 175.778 176.600 -0.497 0.000 1.054 111 K CA -0.432 55.311 56.287 -0.906 0.000 0.903 111 K CB 0.674 32.438 32.500 -1.227 0.000 1.077 111 K HN 0.649 nan 8.250 nan 0.000 0.474 112 I N 0.334 120.624 120.570 -0.467 0.000 2.822 112 I HA 0.671 4.841 4.170 -0.000 0.000 0.312 112 I C -0.548 175.486 176.117 -0.138 0.000 1.011 112 I CA -1.139 59.992 61.300 -0.283 0.000 1.105 112 I CB 1.797 39.503 38.000 -0.490 0.000 1.291 112 I HN 0.589 nan 8.210 nan 0.000 0.474 113 R N 1.593 122.182 120.500 0.150 0.000 2.907 113 R HA 0.292 4.632 4.340 -0.000 0.000 0.246 113 R C -1.016 175.418 176.300 0.223 0.000 1.082 113 R CA -0.312 55.915 56.100 0.212 0.000 1.003 113 R CB 1.961 32.276 30.300 0.025 0.000 1.261 113 R HN 1.054 nan 8.270 nan 0.000 0.474 114 S N 1.341 117.095 115.700 0.088 0.000 2.686 114 S HA 0.168 4.638 4.470 -0.000 0.000 0.270 114 S C 1.134 175.678 174.600 -0.094 0.000 1.194 114 S CA -0.384 57.717 58.200 -0.165 0.000 0.990 114 S CB 1.210 64.191 63.200 -0.366 0.000 1.029 114 S HN 0.776 nan 8.310 nan 0.000 0.560 115 K N 0.518 120.845 120.400 -0.120 0.000 2.063 115 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 115 K C 1.143 177.708 176.600 -0.059 0.000 1.048 115 K CA 1.905 58.145 56.287 -0.078 0.000 0.928 115 K CB -0.520 31.931 32.500 -0.081 0.000 0.713 115 K HN 0.692 nan 8.250 nan 0.000 0.442 116 E N 0.304 120.464 120.200 -0.066 0.000 2.463 116 E HA 0.095 4.445 4.350 -0.000 0.000 0.191 116 E C 0.592 177.174 176.600 -0.029 0.000 1.083 116 E CA 0.254 56.627 56.400 -0.045 0.000 0.872 116 E CB 0.200 29.870 29.700 -0.049 0.000 0.966 116 E HN 0.612 nan 8.360 nan 0.000 0.491 117 G N 1.769 110.554 108.800 -0.025 0.000 2.168 117 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.263 117 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.263 117 G C 0.290 175.200 174.900 0.016 0.000 0.977 117 G CA 0.153 45.249 45.100 -0.006 0.000 0.659 117 G HN 0.232 nan 8.290 nan 0.000 0.533 118 R N -0.717 119.799 120.500 0.027 0.000 2.490 118 R HA 0.534 4.874 4.340 -0.000 0.000 0.278 118 R C 0.834 177.237 176.300 0.171 0.000 1.069 118 R CA -0.233 55.910 56.100 0.071 0.000 1.080 118 R CB 0.663 30.997 30.300 0.056 0.000 1.030 118 R HN 0.263 nan 8.270 nan 0.000 0.491 119 c N 1.165 119.862 118.600 0.163 0.000 2.574 119 c HA 0.431 5.001 4.570 -0.000 0.000 0.335 119 c C 0.871 175.163 174.090 0.336 0.000 1.493 119 c CA -0.543 55.903 56.329 0.195 0.000 2.217 119 c CB 0.667 43.219 42.510 0.070 0.000 2.056 119 c HN 0.840 nan 8.230 nan 0.000 0.607 120 A N 0.709 123.666 122.820 0.227 0.000 2.498 120 A HA 0.393 4.713 4.320 -0.000 0.000 0.239 120 A C -0.330 177.532 177.584 0.463 0.000 1.068 120 A CA 0.341 52.602 52.037 0.374 0.000 0.766 120 A CB 0.016 19.105 19.000 0.148 0.000 1.003 120 A HN 0.856 nan 8.150 nan 0.000 0.497 121 Q N 2.047 122.060 119.800 0.354 0.000 2.356 121 Q HA 0.444 4.784 4.340 -0.000 0.000 0.270 121 Q C -2.542 173.410 176.000 -0.080 0.000 1.058 121 Q CA -2.049 53.781 55.803 0.046 0.000 0.802 121 Q CB 2.311 31.063 28.738 0.024 0.000 1.303 121 Q HN 0.588 nan 8.270 nan 0.000 0.444 122 P HA -0.009 nan 4.420 nan 0.000 0.268 122 P C -0.730 176.526 177.300 -0.073 0.000 1.208 122 P CA 0.186 63.079 63.100 -0.345 0.000 0.777 122 P CB 0.959 32.305 31.700 -0.590 0.000 0.875 123 S N 0.531 116.249 115.700 0.029 0.000 2.724 123 S HA 0.329 4.799 4.470 -0.000 0.000 0.278 123 S C 0.861 175.496 174.600 0.059 0.000 1.190 123 S CA -0.845 57.377 58.200 0.037 0.000 0.860 123 S CB 1.097 64.329 63.200 0.052 0.000 1.206 123 S HN 0.513 nan 8.310 nan 0.000 0.507 124 R N -0.292 120.235 120.500 0.046 0.000 2.280 124 R HA 0.069 4.409 4.340 -0.000 0.000 0.207 124 R C 1.330 177.653 176.300 0.038 0.000 1.043 124 R CA 1.582 57.707 56.100 0.042 0.000 1.006 124 R CB -0.974 29.343 30.300 0.028 0.000 0.885 124 R HN 0.760 nan 8.270 nan 0.000 0.467 125 T N -2.160 112.427 114.554 0.054 0.000 3.054 125 T HA 0.363 4.713 4.350 -0.000 0.000 0.255 125 T C 0.551 175.304 174.700 0.089 0.000 1.035 125 T CA -0.360 61.771 62.100 0.053 0.000 0.941 125 T CB 0.126 69.032 68.868 0.063 0.000 1.026 125 T HN 0.125 nan 8.240 nan 0.000 0.533 126 I N 1.371 122.025 120.570 0.140 0.000 2.497 126 I HA 0.586 4.756 4.170 -0.000 0.000 0.284 126 I C -0.951 175.378 176.117 0.355 0.000 1.060 126 I CA -0.720 60.717 61.300 0.230 0.000 1.071 126 I CB 2.123 40.287 38.000 0.273 0.000 1.216 126 I HN 0.021 nan 8.210 nan 0.000 0.442 127 Q N 3.815 123.826 119.800 0.351 0.000 2.565 127 Q HA 0.632 4.972 4.340 -0.000 0.000 0.294 127 Q C -0.903 175.280 176.000 0.304 0.000 1.005 127 Q CA -0.655 55.417 55.803 0.448 0.000 0.771 127 Q CB 2.207 31.183 28.738 0.396 0.000 1.486 127 Q HN 0.660 nan 8.270 nan 0.000 0.422 128 T N -0.499 114.164 114.554 0.182 0.000 2.934 128 T HA 0.754 5.104 4.350 -0.000 0.000 0.283 128 T C 0.221 175.004 174.700 0.139 0.000 1.005 128 T CA -0.641 61.475 62.100 0.027 0.000 1.041 128 T CB 0.405 69.163 68.868 -0.183 0.000 1.042 128 T HN 0.485 nan 8.240 nan 0.000 0.505 129 I N -0.704 119.842 120.570 -0.040 0.000 2.664 129 I HA 0.511 4.681 4.170 -0.000 0.000 0.308 129 I C 0.107 176.098 176.117 -0.211 0.000 0.984 129 I CA -0.999 60.081 61.300 -0.365 0.000 1.213 129 I CB 0.451 38.082 38.000 -0.615 0.000 1.379 129 I HN 0.636 nan 8.210 nan 0.000 0.501 130 c N 4.182 122.647 118.600 -0.226 0.000 2.527 130 c HA 0.449 5.019 4.570 -0.000 0.000 0.396 130 c C 0.635 174.656 174.090 -0.114 0.000 1.289 130 c CA -0.739 55.512 56.329 -0.130 0.000 2.047 130 c CB -0.482 41.964 42.510 -0.107 0.000 2.568 130 c HN 0.567 nan 8.230 nan 0.000 0.573 131 L N 5.463 126.643 121.223 -0.070 0.000 2.439 131 L HA 0.257 4.597 4.340 -0.000 0.000 0.269 131 L C -1.439 175.407 176.870 -0.039 0.000 1.179 131 L CA -0.954 53.858 54.840 -0.046 0.000 0.828 131 L CB 0.423 42.466 42.059 -0.027 0.000 1.106 131 L HN 0.486 nan 8.230 nan 0.000 0.467 132 P HA 0.069 nan 4.420 nan 0.000 0.273 132 P C -0.887 176.401 177.300 -0.019 0.000 1.250 132 P CA -0.439 62.650 63.100 -0.017 0.000 0.793 132 P CB 0.752 32.454 31.700 0.004 0.000 1.011 133 S N 0.137 115.824 115.700 -0.022 0.000 2.593 133 S HA 0.541 5.011 4.470 -0.000 0.000 0.297 133 S C 0.140 174.708 174.600 -0.053 0.000 1.112 133 S CA -0.891 57.287 58.200 -0.036 0.000 1.043 133 S CB 0.785 63.970 63.200 -0.025 0.000 1.054 133 S HN 0.431 nan 8.310 nan 0.000 0.516 134 M N 3.063 122.585 119.600 -0.131 0.000 2.248 134 M HA 0.214 4.694 4.480 -0.000 0.000 0.345 134 M C -0.734 175.441 176.300 -0.208 0.000 1.243 134 M CA 0.824 55.947 55.300 -0.295 0.000 1.090 134 M CB -0.913 31.344 32.600 -0.572 0.000 1.683 134 M HN 0.860 nan 8.290 nan 0.000 0.450 135 Y N 0.855 121.206 120.300 0.084 0.000 4.841 135 Y HA -0.344 4.206 4.550 -0.000 0.000 0.242 135 Y C -0.086 175.825 175.900 0.018 0.000 1.002 135 Y CA 0.665 58.797 58.100 0.054 0.000 2.011 135 Y CB -2.527 35.963 38.460 0.050 0.000 1.554 135 Y HN 0.895 nan 8.280 nan 0.000 0.618 136 N N -0.682 118.091 118.700 0.122 0.000 2.722 136 N HA 0.248 4.988 4.740 -0.000 0.000 0.242 136 N C -1.534 173.995 175.510 0.032 0.000 1.398 136 N CA -0.688 52.402 53.050 0.066 0.000 0.755 136 N CB 0.829 39.347 38.487 0.052 0.000 1.268 136 N HN 0.032 nan 8.380 nan 0.000 0.522 137 D N 1.567 121.983 120.400 0.027 0.000 2.354 137 D HA 0.304 4.944 4.640 -0.000 0.000 0.247 137 D C -1.855 174.444 176.300 -0.001 0.000 1.138 137 D CA -0.903 53.103 54.000 0.010 0.000 0.958 137 D CB 1.108 41.915 40.800 0.012 0.000 1.144 137 D HN 0.402 nan 8.370 nan 0.000 0.458 138 P HA 0.026 nan 4.420 nan 0.000 0.271 138 P C -0.139 177.146 177.300 -0.025 0.000 1.233 138 P CA -0.359 62.724 63.100 -0.027 0.000 0.789 138 P CB 0.767 32.446 31.700 -0.035 0.000 0.951 139 Q N 0.250 120.011 119.800 -0.065 0.000 2.317 139 Q HA 0.238 4.578 4.340 -0.000 0.000 0.229 139 Q C 0.214 176.164 176.000 -0.083 0.000 0.984 139 Q CA -0.478 55.260 55.803 -0.108 0.000 0.911 139 Q CB 0.093 28.691 28.738 -0.232 0.000 1.217 139 Q HN 0.477 nan 8.270 nan 0.000 0.501 140 F N -1.080 118.863 119.950 -0.012 0.000 2.629 140 F HA 0.316 4.843 4.527 -0.000 0.000 0.369 140 F C 1.235 177.021 175.800 -0.024 0.000 1.125 140 F CA 0.521 58.511 58.000 -0.015 0.000 1.330 140 F CB -0.050 38.944 39.000 -0.010 0.000 1.071 140 F HN 0.692 nan 8.300 nan 0.000 0.595 141 G N 1.575 110.482 108.800 0.178 0.000 2.194 141 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.236 141 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.236 141 G C 0.224 175.121 174.900 -0.004 0.000 0.987 141 G CA -0.075 45.072 45.100 0.078 0.000 0.635 141 G HN 0.984 nan 8.290 nan 0.000 0.520 142 T N 2.138 116.680 114.554 -0.020 0.000 2.916 142 T HA 0.462 4.812 4.350 -0.000 0.000 0.303 142 T C 0.679 175.357 174.700 -0.037 0.000 1.025 142 T CA 0.753 62.830 62.100 -0.037 0.000 1.142 142 T CB 1.350 70.193 68.868 -0.043 0.000 0.947 142 T HN 0.291 nan 8.240 nan 0.000 0.544 143 S N 1.861 117.536 115.700 -0.041 0.000 2.523 143 S HA 0.435 4.905 4.470 -0.000 0.000 0.275 143 S C -0.002 174.569 174.600 -0.048 0.000 1.281 143 S CA -0.722 57.451 58.200 -0.044 0.000 1.050 143 S CB 0.050 63.227 63.200 -0.038 0.000 0.937 143 S HN 0.795 nan 8.310 nan 0.000 0.492 144 c N 2.220 120.784 118.600 -0.060 0.000 3.080 144 c HA 0.609 5.179 4.570 -0.000 0.000 0.307 144 c C -0.494 173.564 174.090 -0.054 0.000 1.311 144 c CA -1.073 55.216 56.329 -0.067 0.000 1.533 144 c CB 1.689 44.132 42.510 -0.111 0.000 1.970 144 c HN 0.933 nan 8.230 nan 0.000 0.467 145 E N 1.444 121.628 120.200 -0.026 0.000 2.183 145 E HA 0.763 5.113 4.350 -0.000 0.000 0.271 145 E C -1.204 175.406 176.600 0.017 0.000 0.919 145 E CA -0.433 55.969 56.400 0.003 0.000 0.781 145 E CB 1.522 31.250 29.700 0.045 0.000 1.140 145 E HN 0.714 nan 8.360 nan 0.000 0.402 146 I N -0.601 119.979 120.570 0.017 0.000 2.603 146 I HA 0.683 4.853 4.170 -0.000 0.000 0.300 146 I C -0.474 175.656 176.117 0.021 0.000 1.017 146 I CA -0.694 60.641 61.300 0.058 0.000 1.098 146 I CB 2.316 40.380 38.000 0.106 0.000 1.279 146 I HN 0.606 nan 8.210 nan 0.000 0.437 147 T N 1.884 116.449 114.554 0.019 0.000 2.933 147 T HA 0.895 5.245 4.350 -0.000 0.000 0.305 147 T C -0.499 174.047 174.700 -0.256 0.000 1.092 147 T CA -0.099 61.896 62.100 -0.176 0.000 1.008 147 T CB 1.625 70.322 68.868 -0.284 0.000 1.102 147 T HN 1.478 nan 8.240 nan 0.000 0.469 148 G N 1.274 109.810 108.800 -0.439 0.000 2.349 148 G HA2 0.442 4.402 3.960 -0.000 0.000 0.294 148 G HA3 0.442 4.402 3.960 -0.000 0.000 0.294 148 G C -0.855 173.811 174.900 -0.390 0.000 1.380 148 G CA -0.777 44.072 45.100 -0.419 0.000 0.811 148 G HN 0.524 nan 8.290 nan 0.000 0.519 149 F N 1.655 121.604 119.950 -0.002 0.000 2.731 149 F HA 0.357 4.884 4.527 -0.000 0.000 0.304 149 F C 1.901 177.801 175.800 0.167 0.000 1.133 149 F CA 0.086 58.060 58.000 -0.043 0.000 1.380 149 F CB 0.176 38.931 39.000 -0.408 0.000 1.079 149 F HN 0.576 nan 8.300 nan 0.000 0.550 150 G N 0.369 109.370 108.800 0.336 0.000 2.684 150 G HA2 0.121 4.081 3.960 -0.000 0.000 0.255 150 G HA3 0.121 4.081 3.960 -0.000 0.000 0.255 150 G C 0.020 175.019 174.900 0.165 0.000 1.219 150 G CA -0.699 44.618 45.100 0.363 0.000 0.901 150 G HN 0.127 nan 8.290 nan 0.000 0.548 151 K N -0.173 120.200 120.400 -0.045 0.000 2.469 151 K HA 0.018 4.338 4.320 -0.000 0.000 0.274 151 K C 1.028 177.578 176.600 -0.084 0.000 0.983 151 K CA 0.356 56.513 56.287 -0.218 0.000 0.974 151 K CB 0.904 33.217 32.500 -0.311 0.000 0.913 151 K HN 0.603 nan 8.250 nan 0.000 0.493 152 E N 0.912 121.060 120.200 -0.086 0.000 2.400 152 E HA -0.060 4.290 4.350 -0.000 0.000 0.195 152 E C -0.022 176.542 176.600 -0.060 0.000 1.012 152 E CA 0.237 56.599 56.400 -0.064 0.000 0.875 152 E CB 0.192 29.865 29.700 -0.045 0.000 0.859 152 E HN 0.376 nan 8.360 nan 0.000 0.498 153 N N -0.840 117.816 118.700 -0.072 0.000 2.367 153 N HA -0.019 4.721 4.740 -0.000 0.000 0.278 153 N C 0.267 175.738 175.510 -0.065 0.000 1.117 153 N CA -0.145 52.871 53.050 -0.055 0.000 0.867 153 N CB 1.663 40.118 38.487 -0.053 0.000 1.649 153 N HN -0.152 nan 8.380 nan 0.000 0.479 154 S N 0.415 116.094 115.700 -0.035 0.000 2.474 154 S HA -0.125 4.345 4.470 -0.000 0.000 0.235 154 S C 1.382 175.969 174.600 -0.022 0.000 0.997 154 S CA 1.574 59.760 58.200 -0.025 0.000 0.949 154 S CB -0.788 62.414 63.200 0.003 0.000 0.766 154 S HN 0.757 nan 8.310 nan 0.000 0.517 155 T N -1.583 112.957 114.554 -0.024 0.000 3.081 155 T HA 0.139 4.489 4.350 -0.000 0.000 0.255 155 T C 0.074 174.762 174.700 -0.021 0.000 1.113 155 T CA -0.224 61.873 62.100 -0.005 0.000 1.082 155 T CB -0.468 68.402 68.868 0.003 0.000 0.939 155 T HN 0.151 nan 8.240 nan 0.000 0.506 156 D N 1.969 122.314 120.400 -0.093 0.000 2.423 156 D HA 0.116 4.756 4.640 -0.000 0.000 0.238 156 D C 0.625 176.859 176.300 -0.111 0.000 1.142 156 D CA -0.118 53.765 54.000 -0.195 0.000 0.884 156 D CB 0.499 41.160 40.800 -0.232 0.000 1.199 156 D HN 0.612 nan 8.370 nan 0.000 0.438 157 Y N -0.503 119.786 120.300 -0.019 0.000 2.444 157 Y HA 0.361 4.911 4.550 -0.000 0.000 0.249 157 Y C -0.103 175.842 175.900 0.075 0.000 1.134 157 Y CA -0.707 57.410 58.100 0.028 0.000 1.261 157 Y CB 0.306 38.798 38.460 0.053 0.000 1.143 157 Y HN 0.037 nan 8.280 nan 0.000 0.523 158 L N 1.288 122.459 121.223 -0.086 0.000 2.322 158 L HA 0.389 4.729 4.340 -0.000 0.000 0.279 158 L C -0.803 176.063 176.870 -0.006 0.000 1.036 158 L CA -1.616 53.256 54.840 0.053 0.000 0.807 158 L CB 0.731 42.743 42.059 -0.080 0.000 1.226 158 L HN 0.160 nan 8.230 nan 0.000 0.433 159 Y N 2.881 123.215 120.300 0.057 0.000 2.419 159 Y HA 0.492 5.042 4.550 -0.000 0.000 0.328 159 Y C -1.611 174.334 175.900 0.075 0.000 1.162 159 Y CA -2.103 56.040 58.100 0.071 0.000 1.174 159 Y CB 0.787 39.296 38.460 0.081 0.000 1.228 159 Y HN 0.483 nan 8.280 nan 0.000 0.473 160 P HA 0.050 nan 4.420 nan 0.000 0.271 160 P C -0.256 177.179 177.300 0.224 0.000 1.216 160 P CA 0.025 63.279 63.100 0.258 0.000 0.771 160 P CB 1.117 33.038 31.700 0.368 0.000 0.864 161 E N 0.552 120.828 120.200 0.125 0.000 2.160 161 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 161 E C 0.679 177.358 176.600 0.133 0.000 0.991 161 E CA 1.208 57.642 56.400 0.056 0.000 0.810 161 E CB 0.196 29.885 29.700 -0.019 0.000 0.742 161 E HN 0.461 nan 8.360 nan 0.000 0.466 162 Q N 0.581 120.503 119.800 0.203 0.000 2.337 162 Q HA 0.268 4.608 4.340 -0.000 0.000 0.266 162 Q C -1.121 175.093 176.000 0.358 0.000 1.023 162 Q CA -0.713 55.241 55.803 0.252 0.000 0.829 162 Q CB 1.395 30.148 28.738 0.026 0.000 1.306 162 Q HN -0.009 nan 8.270 nan 0.000 0.449 163 L N 2.978 124.294 121.223 0.155 0.000 2.573 163 L HA 0.081 4.421 4.340 -0.000 0.000 0.290 163 L C -0.915 175.876 176.870 -0.132 0.000 1.247 163 L CA 1.433 56.070 54.840 -0.338 0.000 0.876 163 L CB 0.181 41.923 42.059 -0.528 0.000 1.123 163 L HN 0.675 nan 8.230 nan 0.000 0.505 164 K N 5.924 126.155 120.400 -0.281 0.000 2.435 164 K HA 0.679 4.999 4.320 -0.000 0.000 0.251 164 K C -0.897 175.549 176.600 -0.256 0.000 0.954 164 K CA -0.805 55.337 56.287 -0.241 0.000 0.820 164 K CB 2.281 34.617 32.500 -0.274 0.000 1.292 164 K HN 0.751 nan 8.250 nan 0.000 0.436 165 M N -1.094 118.390 119.600 -0.194 0.000 2.631 165 M HA 0.641 5.121 4.480 -0.000 0.000 0.288 165 M C -1.071 175.163 176.300 -0.110 0.000 1.260 165 M CA -0.472 54.745 55.300 -0.139 0.000 0.842 165 M CB 2.643 35.179 32.600 -0.107 0.000 1.743 165 M HN 0.496 nan 8.290 nan 0.000 0.461 166 T N 0.440 114.953 114.554 -0.069 0.000 2.792 166 T HA 0.591 4.941 4.350 -0.000 0.000 0.303 166 T C -2.006 172.672 174.700 -0.037 0.000 1.310 166 T CA -0.538 61.527 62.100 -0.057 0.000 1.007 166 T CB 2.128 70.960 68.868 -0.060 0.000 1.335 166 T HN 1.005 nan 8.240 nan 0.000 0.504 167 V N 2.240 122.130 119.914 -0.040 0.000 2.547 167 V HA 0.959 5.079 4.120 -0.000 0.000 0.299 167 V C -1.128 174.937 176.094 -0.049 0.000 1.040 167 V CA -0.155 62.121 62.300 -0.040 0.000 0.913 167 V CB 1.331 33.133 31.823 -0.036 0.000 0.992 167 V HN 0.736 nan 8.190 nan 0.000 0.449 168 V N 6.192 126.073 119.914 -0.056 0.000 2.971 168 V HA 0.611 4.731 4.120 -0.000 0.000 0.309 168 V C -0.734 175.316 176.094 -0.073 0.000 1.130 168 V CA -0.890 61.373 62.300 -0.062 0.000 0.964 168 V CB 2.667 34.467 31.823 -0.039 0.000 1.029 168 V HN 1.049 nan 8.190 nan 0.000 0.427 169 K N 4.141 124.495 120.400 -0.076 0.000 2.207 169 K HA 0.615 4.935 4.320 -0.000 0.000 0.255 169 K C -1.245 175.338 176.600 -0.029 0.000 0.941 169 K CA -0.945 55.309 56.287 -0.055 0.000 0.825 169 K CB 2.104 34.576 32.500 -0.046 0.000 1.119 169 K HN 0.302 nan 8.250 nan 0.000 0.430 170 L N 2.776 123.992 121.223 -0.011 0.000 2.559 170 L HA 0.072 4.412 4.340 -0.000 0.000 0.274 170 L C 0.120 177.043 176.870 0.090 0.000 1.205 170 L CA 0.620 55.480 54.840 0.033 0.000 0.907 170 L CB -0.460 41.621 42.059 0.037 0.000 1.153 170 L HN 0.541 nan 8.230 nan 0.000 0.490 171 I N 2.329 122.950 120.570 0.085 0.000 2.437 171 I HA 0.245 4.415 4.170 -0.000 0.000 0.298 171 I C 0.508 176.639 176.117 0.024 0.000 0.984 171 I CA -0.447 60.884 61.300 0.051 0.000 1.214 171 I CB 1.610 39.651 38.000 0.068 0.000 1.365 171 I HN 0.739 nan 8.210 nan 0.000 0.469 172 S N 3.443 119.050 115.700 -0.156 0.000 2.568 172 S HA -0.048 4.422 4.470 -0.000 0.000 0.282 172 S C 1.160 175.708 174.600 -0.086 0.000 1.338 172 S CA -0.091 57.995 58.200 -0.191 0.000 1.045 172 S CB 0.554 63.346 63.200 -0.680 0.000 0.873 172 S HN 0.785 nan 8.310 nan 0.000 0.516 173 H N 2.853 121.886 119.070 -0.061 0.000 2.353 173 H HA -0.080 4.476 4.556 -0.000 0.000 0.298 173 H C 1.939 177.227 175.328 -0.068 0.000 1.103 173 H CA 2.245 58.276 56.048 -0.029 0.000 1.293 173 H CB -0.058 29.707 29.762 0.005 0.000 1.372 173 H HN 0.550 nan 8.280 nan 0.000 0.501 174 R N 0.655 120.986 120.500 -0.282 0.000 2.115 174 R HA -0.035 4.305 4.340 -0.000 0.000 0.230 174 R C 2.426 178.524 176.300 -0.337 0.000 1.111 174 R CA 1.287 57.190 56.100 -0.327 0.000 0.976 174 R CB -0.536 29.645 30.300 -0.198 0.000 0.870 174 R HN 0.596 nan 8.270 nan 0.000 0.445 175 E N -0.918 119.056 120.200 -0.375 0.000 2.110 175 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 175 E C 1.389 177.572 176.600 -0.695 0.000 0.988 175 E CA 1.102 57.198 56.400 -0.507 0.000 0.804 175 E CB -0.062 29.338 29.700 -0.499 0.000 0.745 175 E HN 0.255 nan 8.360 nan 0.000 0.458 176 c N 0.319 118.667 118.600 -0.420 0.000 2.500 176 c HA 0.060 4.630 4.570 -0.000 0.000 0.273 176 c C 2.165 176.217 174.090 -0.063 0.000 1.428 176 c CA 0.404 56.620 56.329 -0.189 0.000 1.766 176 c CB -0.587 41.955 42.510 0.054 0.000 1.817 176 c HN 0.407 nan 8.230 nan 0.000 0.543 177 Q N -0.050 119.631 119.800 -0.200 0.000 2.219 177 Q HA 0.182 4.522 4.340 -0.000 0.000 0.209 177 Q C 0.404 176.346 176.000 -0.097 0.000 0.854 177 Q CA -0.079 55.645 55.803 -0.131 0.000 0.960 177 Q CB 0.229 28.778 28.738 -0.315 0.000 1.116 177 Q HN 0.694 nan 8.270 nan 0.000 0.500 178 Q N 0.694 120.417 119.800 -0.128 0.000 2.421 178 Q HA 0.017 4.357 4.340 -0.000 0.000 0.255 178 Q C -1.570 174.440 176.000 0.017 0.000 1.013 178 Q CA -1.534 54.229 55.803 -0.066 0.000 0.895 178 Q CB 0.723 29.404 28.738 -0.094 0.000 1.271 178 Q HN 0.121 nan 8.270 nan 0.000 0.460 179 P HA -0.219 nan 4.420 nan 0.000 0.216 179 P C 0.222 177.435 177.300 -0.146 0.000 1.153 179 P CA 1.778 64.792 63.100 -0.143 0.000 0.858 179 P CB 0.082 31.603 31.700 -0.298 0.000 0.789 180 H N -3.384 115.732 119.070 0.076 0.000 2.547 180 H HA 0.003 4.559 4.556 -0.000 0.000 0.272 180 H C 1.286 176.577 175.328 -0.060 0.000 0.989 180 H CA 0.504 56.561 56.048 0.016 0.000 1.214 180 H CB -0.244 29.518 29.762 0.001 0.000 1.389 180 H HN 0.184 nan 8.280 nan 0.000 0.577 181 Y N -1.286 118.963 120.300 -0.086 0.000 3.098 181 Y HA -0.008 4.542 4.550 -0.000 0.000 0.204 181 Y C 0.927 176.683 175.900 -0.240 0.000 0.896 181 Y CA 0.319 58.258 58.100 -0.268 0.000 1.051 181 Y CB -0.291 38.035 38.460 -0.222 0.000 1.077 181 Y HN -0.002 nan 8.280 nan 0.000 0.463 182 Y N 0.074 120.523 120.300 0.249 0.000 2.557 182 Y HA 0.334 4.884 4.550 -0.000 0.000 0.247 182 Y C 1.451 177.433 175.900 0.138 0.000 1.164 182 Y CA -0.483 57.737 58.100 0.201 0.000 1.218 182 Y CB -0.027 38.604 38.460 0.285 0.000 1.210 182 Y HN 0.541 nan 8.280 nan 0.000 0.529 183 G N 1.450 110.376 108.800 0.210 0.000 2.685 183 G HA2 -0.449 3.511 3.960 -0.000 0.000 0.357 183 G HA3 -0.449 3.511 3.960 -0.000 0.000 0.357 183 G C 1.556 176.539 174.900 0.138 0.000 1.272 183 G CA 1.852 47.020 45.100 0.113 0.000 0.972 183 G HN 0.546 nan 8.290 nan 0.000 0.550 184 S N 0.408 116.177 115.700 0.115 0.000 2.593 184 S HA 0.201 4.671 4.470 -0.000 0.000 0.217 184 S C 1.624 176.315 174.600 0.153 0.000 0.966 184 S CA 1.264 59.538 58.200 0.123 0.000 0.914 184 S CB 0.456 63.704 63.200 0.079 0.000 0.776 184 S HN 0.541 nan 8.310 nan 0.000 0.523 185 E N 1.882 122.184 120.200 0.169 0.000 2.085 185 E HA -0.033 4.317 4.350 -0.000 0.000 0.194 185 E C 0.577 177.338 176.600 0.268 0.000 0.994 185 E CA 0.636 57.119 56.400 0.137 0.000 0.801 185 E CB -0.572 29.167 29.700 0.065 0.000 0.743 185 E HN 0.478 nan 8.360 nan 0.000 0.453 186 V N 2.793 122.931 119.914 0.374 0.000 2.508 186 V HA 0.098 4.218 4.120 -0.000 0.000 0.281 186 V C 0.853 177.162 176.094 0.357 0.000 1.041 186 V CA -0.019 62.515 62.300 0.391 0.000 1.016 186 V CB 0.831 32.891 31.823 0.397 0.000 0.984 186 V HN 0.227 nan 8.190 nan 0.000 0.478 187 T N 0.522 115.241 114.554 0.275 0.000 2.889 187 T HA 0.292 4.642 4.350 -0.000 0.000 0.278 187 T C 1.105 175.793 174.700 -0.019 0.000 0.995 187 T CA 0.167 62.373 62.100 0.176 0.000 0.966 187 T CB 1.408 70.381 68.868 0.174 0.000 1.237 187 T HN 0.743 nan 8.240 nan 0.000 0.591 188 T N -2.211 112.250 114.554 -0.154 0.000 3.129 188 T HA 0.113 4.463 4.350 -0.000 0.000 0.251 188 T C 1.152 175.769 174.700 -0.139 0.000 1.117 188 T CA 0.056 61.979 62.100 -0.295 0.000 1.034 188 T CB -0.443 68.250 68.868 -0.291 0.000 0.968 188 T HN 0.822 nan 8.240 nan 0.000 0.526 189 K N 0.666 121.057 120.400 -0.016 0.000 2.387 189 K HA 0.386 4.706 4.320 -0.000 0.000 0.198 189 K C 0.213 176.906 176.600 0.155 0.000 1.022 189 K CA -0.189 56.137 56.287 0.064 0.000 1.128 189 K CB -0.071 32.496 32.500 0.112 0.000 0.853 189 K HN 0.375 nan 8.250 nan 0.000 0.523 190 M N 1.048 120.718 119.600 0.116 0.000 2.658 190 M HA 0.436 4.916 4.480 -0.000 0.000 0.295 190 M C -1.478 174.896 176.300 0.124 0.000 1.248 190 M CA -1.321 54.068 55.300 0.148 0.000 0.843 190 M CB 2.056 34.757 32.600 0.169 0.000 1.749 190 M HN -0.164 nan 8.290 nan 0.000 0.464 191 L N 0.053 121.367 121.223 0.152 0.000 2.354 191 L HA 0.720 5.060 4.340 -0.000 0.000 0.264 191 L C -1.179 175.811 176.870 0.200 0.000 1.008 191 L CA -0.445 54.487 54.840 0.154 0.000 0.819 191 L CB 1.800 43.929 42.059 0.118 0.000 1.339 191 L HN 0.698 nan 8.230 nan 0.000 0.420 192 c N 1.316 120.026 118.600 0.183 0.000 2.376 192 c HA 0.962 5.532 4.570 -0.000 0.000 0.335 192 c C 0.310 174.509 174.090 0.182 0.000 1.229 192 c CA -0.562 55.892 56.329 0.208 0.000 1.867 192 c CB 0.706 43.339 42.510 0.205 0.000 2.319 192 c HN 0.959 nan 8.230 nan 0.000 0.515 193 A N 2.000 124.961 122.820 0.235 0.000 2.455 193 A HA 1.001 5.321 4.320 -0.000 0.000 0.300 193 A C -0.699 176.970 177.584 0.143 0.000 1.040 193 A CA -0.023 52.083 52.037 0.116 0.000 0.697 193 A CB 1.350 20.309 19.000 -0.068 0.000 1.265 193 A HN 1.661 nan 8.150 nan 0.000 0.407 194 A N 1.092 123.929 122.820 0.028 0.000 2.581 194 A HA 0.716 5.036 4.320 -0.000 0.000 0.290 194 A C -1.508 175.961 177.584 -0.193 0.000 1.119 194 A CA -0.393 51.620 52.037 -0.040 0.000 0.670 194 A CB 0.829 19.811 19.000 -0.029 0.000 1.280 194 A HN 0.891 nan 8.150 nan 0.000 0.425 195 D N 0.060 120.302 120.400 -0.264 0.000 2.264 195 D HA 0.525 5.165 4.640 -0.000 0.000 0.250 195 D C -1.645 174.246 176.300 -0.682 0.000 1.113 195 D CA -1.463 52.339 54.000 -0.329 0.000 0.871 195 D CB 1.359 42.036 40.800 -0.206 0.000 1.167 195 D HN 0.081 nan 8.370 nan 0.000 0.447 196 P HA -0.178 nan 4.420 nan 0.000 0.217 196 P C 0.479 177.387 177.300 -0.653 0.000 1.151 196 P CA 1.469 64.243 63.100 -0.544 0.000 0.849 196 P CB 0.170 31.718 31.700 -0.253 0.000 0.787 197 Q N -3.699 115.834 119.800 -0.444 0.000 2.319 197 Q HA 0.038 4.378 4.340 -0.000 0.000 0.202 197 Q C -0.267 175.706 176.000 -0.046 0.000 0.896 197 Q CA -0.158 55.526 55.803 -0.199 0.000 0.942 197 Q CB -0.117 28.582 28.738 -0.064 0.000 1.083 197 Q HN 0.241 nan 8.270 nan 0.000 0.510 198 W N 0.206 121.494 121.300 -0.021 0.000 4.706 198 W HA -0.264 4.396 4.660 -0.000 0.000 0.366 198 W C 0.465 176.968 176.519 -0.027 0.000 1.382 198 W CA 0.046 57.373 57.345 -0.030 0.000 0.832 198 W CB -1.557 27.873 29.460 -0.050 0.000 2.504 198 W HN 0.069 nan 8.180 nan 0.000 1.403 199 K N -1.022 119.425 120.400 0.079 0.000 2.360 199 K HA 0.212 4.532 4.320 -0.000 0.000 0.196 199 K C 0.827 177.440 176.600 0.022 0.000 1.049 199 K CA 0.686 57.003 56.287 0.049 0.000 1.049 199 K CB 1.222 33.733 32.500 0.017 0.000 0.881 199 K HN 0.118 nan 8.250 nan 0.000 0.542 200 T N 0.531 115.091 114.554 0.011 0.000 2.909 200 T HA 0.463 4.813 4.350 -0.000 0.000 0.299 200 T C -2.056 172.659 174.700 0.026 0.000 1.073 200 T CA -0.466 61.633 62.100 -0.001 0.000 0.999 200 T CB 1.679 70.528 68.868 -0.032 0.000 1.098 200 T HN 0.030 nan 8.240 nan 0.000 0.477 201 D N 0.460 120.881 120.400 0.036 0.000 2.798 201 D HA 0.291 4.931 4.640 -0.000 0.000 0.265 201 D C -0.644 175.700 176.300 0.073 0.000 1.223 201 D CA -0.231 53.816 54.000 0.077 0.000 0.743 201 D CB 1.506 42.365 40.800 0.098 0.000 1.276 201 D HN 0.629 nan 8.370 nan 0.000 0.421 202 S N -0.162 115.603 115.700 0.109 0.000 2.614 202 S HA 0.664 5.134 4.470 -0.000 0.000 0.265 202 S C 0.191 174.833 174.600 0.070 0.000 1.303 202 S CA -0.396 57.861 58.200 0.096 0.000 1.000 202 S CB 1.257 64.528 63.200 0.119 0.000 0.935 202 S HN 0.630 nan 8.310 nan 0.000 0.551 203 c N 0.367 119.012 118.600 0.076 0.000 3.318 203 c HA 0.521 5.091 4.570 -0.000 0.000 0.329 203 c C -0.351 173.807 174.090 0.113 0.000 1.449 203 c CA -0.579 55.793 56.329 0.072 0.000 1.397 203 c CB 1.477 44.007 42.510 0.034 0.000 1.810 203 c HN 1.094 nan 8.230 nan 0.000 0.449 204 Q N 0.482 120.348 119.800 0.110 0.000 2.368 204 Q HA 0.338 4.678 4.340 -0.000 0.000 0.331 204 Q C 1.124 177.304 176.000 0.300 0.000 1.086 204 Q CA 2.036 57.944 55.803 0.175 0.000 1.031 204 Q CB 0.086 28.900 28.738 0.126 0.000 1.125 204 Q HN 1.499 nan 8.270 nan 0.000 0.389 205 G N 3.611 112.654 108.800 0.405 0.000 2.234 205 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.235 205 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.235 205 G C 0.366 175.537 174.900 0.452 0.000 0.997 205 G CA 0.239 45.673 45.100 0.556 0.000 0.623 205 G HN 0.748 nan 8.290 nan 0.000 0.514 206 D N 1.059 121.650 120.400 0.317 0.000 2.354 206 D HA 0.205 4.845 4.640 -0.000 0.000 0.209 206 D C 1.377 177.813 176.300 0.226 0.000 1.015 206 D CA 0.688 54.853 54.000 0.275 0.000 0.867 206 D CB 0.122 41.038 40.800 0.194 0.000 0.933 206 D HN 0.376 nan 8.370 nan 0.000 0.520 207 S N -0.333 115.472 115.700 0.176 0.000 2.571 207 S HA 0.214 4.684 4.470 -0.000 0.000 0.298 207 S C 1.640 176.244 174.600 0.007 0.000 1.280 207 S CA 0.920 59.174 58.200 0.089 0.000 1.052 207 S CB 0.706 63.932 63.200 0.042 0.000 0.799 207 S HN 0.490 nan 8.310 nan 0.000 0.501 208 G N 1.916 110.704 108.800 -0.019 0.000 2.267 208 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.257 208 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.257 208 G C 0.483 175.448 174.900 0.107 0.000 0.998 208 G CA 0.203 45.297 45.100 -0.010 0.000 0.620 208 G HN 1.163 nan 8.290 nan 0.000 0.529 209 G N 0.629 109.555 108.800 0.211 0.000 2.653 209 G HA2 0.581 4.541 3.960 -0.000 0.000 0.265 209 G HA3 0.581 4.541 3.960 -0.000 0.000 0.265 209 G C -2.152 172.927 174.900 0.298 0.000 1.237 209 G CA -0.182 45.126 45.100 0.346 0.000 0.946 209 G HN 0.380 nan 8.290 nan 0.000 0.522 210 P HA 0.292 nan 4.420 nan 0.000 0.292 210 P C -0.774 176.636 177.300 0.182 0.000 1.283 210 P CA -0.591 62.656 63.100 0.245 0.000 0.835 210 P CB 1.763 33.641 31.700 0.297 0.000 1.017 211 L N 3.816 125.086 121.223 0.079 0.000 2.276 211 L HA 0.378 4.718 4.340 -0.000 0.000 0.286 211 L C -1.024 175.804 176.870 -0.070 0.000 1.024 211 L CA -0.899 53.895 54.840 -0.076 0.000 0.826 211 L CB 1.265 43.127 42.059 -0.329 0.000 1.211 211 L HN 0.076 nan 8.230 nan 0.000 0.422 212 V N 4.424 124.310 119.914 -0.046 0.000 2.370 212 V HA 0.375 4.495 4.120 -0.000 0.000 0.283 212 V C -0.080 175.970 176.094 -0.073 0.000 1.023 212 V CA -0.460 61.794 62.300 -0.077 0.000 0.857 212 V CB 1.433 33.234 31.823 -0.036 0.000 0.985 212 V HN 0.812 nan 8.190 nan 0.000 0.443 213 c N 2.900 121.445 118.600 -0.091 0.000 2.507 213 c HA 0.559 5.129 4.570 -0.000 0.000 0.319 213 c C 0.658 174.708 174.090 -0.067 0.000 1.208 213 c CA -0.768 55.519 56.329 -0.070 0.000 1.619 213 c CB 1.633 44.102 42.510 -0.069 0.000 2.230 213 c HN 0.804 nan 8.230 nan 0.000 0.492 214 S N 2.238 117.910 115.700 -0.046 0.000 2.448 214 S HA 0.464 4.934 4.470 -0.000 0.000 0.279 214 S C -0.532 174.046 174.600 -0.037 0.000 1.195 214 S CA -0.201 57.976 58.200 -0.038 0.000 1.051 214 S CB -0.090 63.099 63.200 -0.019 0.000 0.948 214 S HN 0.497 nan 8.310 nan 0.000 0.493 215 L N 3.812 125.012 121.223 -0.039 0.000 2.318 215 L HA 0.349 4.689 4.340 -0.000 0.000 0.277 215 L C 0.274 177.129 176.870 -0.024 0.000 1.008 215 L CA -0.148 54.672 54.840 -0.032 0.000 0.846 215 L CB 1.023 43.061 42.059 -0.034 0.000 1.220 215 L HN 0.700 nan 8.230 nan 0.000 0.423 216 Q N 2.376 122.164 119.800 -0.019 0.000 2.468 216 Q HA -0.248 4.092 4.340 -0.000 0.000 0.289 216 Q C 1.176 177.170 176.000 -0.010 0.000 1.299 216 Q CA 0.763 56.558 55.803 -0.013 0.000 0.838 216 Q CB -1.578 27.154 28.738 -0.011 0.000 1.195 216 Q HN 1.132 nan 8.270 nan 0.000 0.456 217 G N -0.298 108.496 108.800 -0.010 0.000 2.168 217 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.263 217 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.263 217 G C -0.018 174.879 174.900 -0.006 0.000 0.977 217 G CA 0.510 45.608 45.100 -0.003 0.000 0.659 217 G HN 0.356 nan 8.290 nan 0.000 0.533 218 R N 0.138 120.626 120.500 -0.020 0.000 2.229 218 R HA 0.461 4.801 4.340 -0.000 0.000 0.328 218 R C 0.502 176.761 176.300 -0.068 0.000 1.009 218 R CA -0.732 55.347 56.100 -0.035 0.000 0.864 218 R CB 0.832 31.110 30.300 -0.037 0.000 1.085 218 R HN 0.181 nan 8.270 nan 0.000 0.453 219 M N 3.022 122.563 119.600 -0.099 0.000 2.266 219 M HA 0.052 4.532 4.480 -0.000 0.000 0.340 219 M C 0.484 176.615 176.300 -0.282 0.000 1.486 219 M CA 0.480 55.670 55.300 -0.183 0.000 1.209 219 M CB 0.497 32.967 32.600 -0.217 0.000 1.714 219 M HN 0.566 nan 8.290 nan 0.000 0.459 220 T N 3.043 117.466 114.554 -0.218 0.000 2.887 220 T HA 0.489 4.839 4.350 -0.000 0.000 0.288 220 T C -0.771 173.817 174.700 -0.186 0.000 1.021 220 T CA -0.882 61.102 62.100 -0.193 0.000 1.000 220 T CB 1.571 70.372 68.868 -0.111 0.000 1.034 220 T HN 0.529 nan 8.240 nan 0.000 0.467 221 L N 4.906 126.029 121.223 -0.166 0.000 2.401 221 L HA 0.373 4.713 4.340 -0.000 0.000 0.283 221 L C 1.270 178.112 176.870 -0.048 0.000 1.151 221 L CA 0.685 55.458 54.840 -0.112 0.000 0.942 221 L CB -0.154 41.854 42.059 -0.085 0.000 1.283 221 L HN 0.960 nan 8.230 nan 0.000 0.442 222 T N 2.312 116.836 114.554 -0.050 0.000 2.976 222 T HA 0.295 4.645 4.350 -0.000 0.000 0.257 222 T C 0.633 175.342 174.700 0.016 0.000 1.051 222 T CA 0.756 62.842 62.100 -0.023 0.000 1.141 222 T CB 0.142 68.979 68.868 -0.051 0.000 0.881 222 T HN 0.675 nan 8.240 nan 0.000 0.461 223 G N -0.071 108.735 108.800 0.011 0.000 2.733 223 G HA2 0.703 4.663 3.960 -0.000 0.000 0.288 223 G HA3 0.703 4.663 3.960 -0.000 0.000 0.288 223 G C -1.724 173.274 174.900 0.163 0.000 1.373 223 G CA -0.773 44.387 45.100 0.099 0.000 0.895 223 G HN 0.272 nan 8.290 nan 0.000 0.479 224 I N 0.404 121.125 120.570 0.251 0.000 2.499 224 I HA 0.243 4.413 4.170 -0.000 0.000 0.288 224 I C -0.097 176.177 176.117 0.261 0.000 1.048 224 I CA -1.011 60.424 61.300 0.225 0.000 1.062 224 I CB 2.394 40.456 38.000 0.102 0.000 1.238 224 I HN 0.155 nan 8.210 nan 0.000 0.426 225 V N 4.745 124.808 119.914 0.249 0.000 2.539 225 V HA -0.049 4.071 4.120 -0.000 0.000 0.300 225 V C 0.875 176.955 176.094 -0.024 0.000 1.019 225 V CA 0.849 63.135 62.300 -0.024 0.000 1.160 225 V CB 0.695 32.576 31.823 0.096 0.000 0.901 225 V HN 0.993 nan 8.190 nan 0.000 0.481 226 S N 4.835 120.448 115.700 -0.145 0.000 3.249 226 S HA 0.352 4.822 4.470 -0.000 0.000 0.237 226 S C -0.069 174.621 174.600 0.149 0.000 1.007 226 S CA 0.090 58.339 58.200 0.081 0.000 0.811 226 S CB 0.559 63.853 63.200 0.158 0.000 0.832 226 S HN 0.901 nan 8.310 nan 0.000 0.573 227 W N -0.232 120.982 121.300 -0.143 0.000 2.937 227 W HA 0.605 5.265 4.660 -0.000 0.000 0.360 227 W C -0.632 175.813 176.519 -0.123 0.000 1.215 227 W CA -0.499 56.785 57.345 -0.101 0.000 1.183 227 W CB 0.308 29.761 29.460 -0.010 0.000 1.458 227 W HN 0.584 nan 8.180 nan 0.000 0.574 228 G N 0.850 109.790 108.800 0.234 0.000 2.387 228 G HA2 0.366 4.326 3.960 -0.000 0.000 0.294 228 G HA3 0.366 4.326 3.960 -0.000 0.000 0.294 228 G C -2.183 172.883 174.900 0.278 0.000 1.509 228 G CA -1.253 43.912 45.100 0.109 0.000 0.806 228 G HN 0.449 nan 8.290 nan 0.000 0.546 229 R N 0.559 121.261 120.500 0.337 0.000 2.202 229 R HA 0.588 4.928 4.340 -0.000 0.000 0.334 229 R C 1.138 177.534 176.300 0.161 0.000 1.036 229 R CA 0.948 57.205 56.100 0.262 0.000 0.878 229 R CB 0.288 30.798 30.300 0.351 0.000 1.067 229 R HN 2.037 nan 8.270 nan 0.000 0.457 230 G N 2.629 111.494 108.800 0.108 0.000 2.578 230 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.275 230 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.275 230 G C -0.888 174.058 174.900 0.076 0.000 1.271 230 G CA 0.176 45.318 45.100 0.070 0.000 0.941 230 G HN 0.688 nan 8.290 nan 0.000 0.564 231 c N -0.554 118.079 118.600 0.056 0.000 2.705 231 c HA 0.795 5.365 4.570 -0.000 0.000 0.369 231 c C 0.866 174.991 174.090 0.058 0.000 1.069 231 c CA 0.771 57.136 56.329 0.059 0.000 1.260 231 c CB 0.364 42.898 42.510 0.041 0.000 1.764 231 c HN 2.683 nan 8.230 nan 0.000 0.469 232 A N 3.274 126.149 122.820 0.091 0.000 2.925 232 A HA -0.175 4.145 4.320 -0.000 0.000 0.265 232 A C -0.172 177.474 177.584 0.102 0.000 1.419 232 A CA 0.730 52.840 52.037 0.122 0.000 0.807 232 A CB -2.008 17.042 19.000 0.084 0.000 1.043 232 A HN 0.831 nan 8.150 nan 0.000 0.600 233 L N -0.410 120.837 121.223 0.039 0.000 2.334 233 L HA 0.431 4.771 4.340 -0.000 0.000 0.277 233 L C 0.800 177.468 176.870 -0.337 0.000 1.075 233 L CA -0.848 53.931 54.840 -0.102 0.000 0.804 233 L CB 1.204 43.197 42.059 -0.111 0.000 1.174 233 L HN 0.423 nan 8.230 nan 0.000 0.438 234 K N 2.630 122.672 120.400 -0.596 0.000 2.491 234 K HA -0.104 4.216 4.320 -0.000 0.000 0.279 234 K C 0.002 175.776 176.600 -1.376 0.000 1.026 234 K CA 0.576 56.043 56.287 -1.367 0.000 1.070 234 K CB 0.034 31.997 32.500 -0.895 0.000 0.887 234 K HN 0.594 nan 8.250 nan 0.000 0.481 235 D N 2.513 121.567 120.400 -2.244 0.000 3.077 235 D HA -0.156 4.484 4.640 -0.000 0.000 0.212 235 D C -0.896 174.660 176.300 -1.241 0.000 1.125 235 D CA 1.088 54.044 54.000 -1.740 0.000 0.970 235 D CB -0.424 39.656 40.800 -1.201 0.000 1.110 235 D HN 0.610 nan 8.370 nan 0.000 0.419 236 K N 0.063 120.002 120.400 -0.768 0.000 2.682 236 K HA 0.352 4.671 4.320 -0.000 0.000 0.189 236 K C -2.605 173.969 176.600 -0.042 0.000 1.062 236 K CA -1.419 54.615 56.287 -0.422 0.000 0.997 236 K CB 1.584 33.979 32.500 -0.175 0.000 1.405 236 K HN 0.099 nan 8.250 nan 0.000 0.588 237 P HA -0.036 nan 4.420 nan 0.000 0.270 237 P C 0.571 177.995 177.300 0.206 0.000 1.227 237 P CA -0.054 63.188 63.100 0.235 0.000 0.788 237 P CB 0.599 32.458 31.700 0.265 0.000 0.926 238 G N -0.133 108.763 108.800 0.161 0.000 2.527 238 G HA2 0.437 4.397 3.960 -0.000 0.000 0.248 238 G HA3 0.437 4.397 3.960 -0.000 0.000 0.248 238 G C -0.908 173.899 174.900 -0.155 0.000 1.231 238 G CA -0.214 44.867 45.100 -0.031 0.000 0.838 238 G HN 0.345 nan 8.290 nan 0.000 0.570 239 V N 1.430 120.942 119.914 -0.671 0.000 2.735 239 V HA 0.516 4.636 4.120 -0.000 0.000 0.310 239 V C -1.204 174.455 176.094 -0.725 0.000 1.061 239 V CA -0.738 61.166 62.300 -0.661 0.000 0.913 239 V CB 1.577 32.516 31.823 -1.473 0.000 1.005 239 V HN 0.670 nan 8.190 nan 0.000 0.428 240 Y N 0.378 120.594 120.300 -0.140 0.000 2.442 240 Y HA 0.465 5.015 4.550 -0.000 0.000 0.344 240 Y C 0.736 176.653 175.900 0.028 0.000 0.976 240 Y CA -0.826 57.256 58.100 -0.030 0.000 1.040 240 Y CB 2.042 40.502 38.460 -0.000 0.000 1.228 240 Y HN 0.589 nan 8.280 nan 0.000 0.451 241 T N 3.441 118.097 114.554 0.169 0.000 2.871 241 T HA 0.026 4.376 4.350 -0.000 0.000 0.296 241 T C 0.317 175.141 174.700 0.206 0.000 0.998 241 T CA -0.201 61.993 62.100 0.156 0.000 1.162 241 T CB 0.007 68.890 68.868 0.025 0.000 0.947 241 T HN 0.454 nan 8.240 nan 0.000 0.536 242 R N 3.772 124.425 120.500 0.255 0.000 2.309 242 R HA 0.192 4.532 4.340 -0.000 0.000 0.331 242 R C 0.783 177.268 176.300 0.308 0.000 1.116 242 R CA -0.290 55.941 56.100 0.218 0.000 0.970 242 R CB -0.035 30.346 30.300 0.134 0.000 1.024 242 R HN 0.528 nan 8.270 nan 0.000 0.472 243 V N 3.146 123.194 119.914 0.224 0.000 2.515 243 V HA -0.237 3.883 4.120 -0.000 0.000 0.250 243 V C 2.270 178.516 176.094 0.254 0.000 1.058 243 V CA 2.087 64.536 62.300 0.249 0.000 1.064 243 V CB -0.234 31.669 31.823 0.133 0.000 0.675 243 V HN 0.920 nan 8.190 nan 0.000 0.461 244 S N -0.658 115.141 115.700 0.166 0.000 2.399 244 S HA -0.279 4.191 4.470 -0.000 0.000 0.231 244 S C 1.812 176.510 174.600 0.163 0.000 1.022 244 S CA 1.551 59.824 58.200 0.122 0.000 0.983 244 S CB -0.822 62.425 63.200 0.077 0.000 0.803 244 S HN 0.758 nan 8.310 nan 0.000 0.480 245 H N -0.749 118.298 119.070 -0.038 0.000 2.556 245 H HA 0.157 4.713 4.556 -0.000 0.000 0.268 245 H C 0.129 175.203 175.328 -0.423 0.000 0.996 245 H CA 0.603 56.507 56.048 -0.241 0.000 1.157 245 H CB 0.019 29.610 29.762 -0.286 0.000 1.355 245 H HN 0.518 nan 8.280 nan 0.000 0.597 246 F N -0.484 119.533 119.950 0.111 0.000 2.639 246 F HA 0.098 4.625 4.527 -0.000 0.000 0.302 246 F C 1.558 177.462 175.800 0.173 0.000 1.097 246 F CA -0.137 57.942 58.000 0.132 0.000 1.294 246 F CB 0.192 39.245 39.000 0.090 0.000 1.027 246 F HN 0.012 nan 8.300 nan 0.000 0.550 247 L N 0.664 121.996 121.223 0.181 0.000 2.012 247 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 247 L C -0.285 176.638 176.870 0.088 0.000 1.073 247 L CA 1.597 56.499 54.840 0.104 0.000 0.748 247 L CB -1.917 40.146 42.059 0.007 0.000 0.891 247 L HN 0.067 nan 8.230 nan 0.000 0.431 248 P HA -0.243 nan 4.420 nan 0.000 0.214 248 P C 1.273 178.656 177.300 0.139 0.000 1.163 248 P CA 1.473 64.607 63.100 0.056 0.000 0.889 248 P CB -0.157 31.559 31.700 0.026 0.000 0.790 249 W N 0.355 121.699 121.300 0.072 0.000 2.318 249 W HA -0.199 4.461 4.660 -0.000 0.000 0.313 249 W C 2.055 178.650 176.519 0.127 0.000 1.221 249 W CA 1.503 58.942 57.345 0.157 0.000 1.266 249 W CB -0.830 28.753 29.460 0.205 0.000 1.150 249 W HN -0.191 nan 8.180 nan 0.000 0.496 250 I N 0.131 120.869 120.570 0.281 0.000 2.226 250 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 250 I C 2.550 178.529 176.117 -0.231 0.000 1.100 250 I CA 1.496 62.786 61.300 -0.017 0.000 1.374 250 I CB -0.625 37.431 38.000 0.093 0.000 1.057 250 I HN -0.062 nan 8.210 nan 0.000 0.413 251 R N 0.772 121.193 120.500 -0.132 0.000 2.082 251 R HA -0.168 4.172 4.340 -0.000 0.000 0.228 251 R C 2.589 178.746 176.300 -0.238 0.000 1.140 251 R CA 1.898 57.895 56.100 -0.172 0.000 0.920 251 R CB -0.983 29.256 30.300 -0.101 0.000 0.828 251 R HN 0.269 nan 8.270 nan 0.000 0.430 252 S N -0.114 115.452 115.700 -0.223 0.000 2.426 252 S HA -0.283 4.187 4.470 -0.000 0.000 0.253 252 S C 1.671 175.956 174.600 -0.524 0.000 1.104 252 S CA 1.978 59.970 58.200 -0.346 0.000 1.158 252 S CB -0.523 62.465 63.200 -0.354 0.000 1.043 252 S HN 0.575 nan 8.310 nan 0.000 0.443 253 H N -1.109 117.637 119.070 -0.539 0.000 2.539 253 H HA 0.194 4.750 4.556 -0.000 0.000 0.267 253 H C 1.304 176.217 175.328 -0.693 0.000 0.982 253 H CA 1.014 56.681 56.048 -0.635 0.000 1.146 253 H CB 0.071 29.237 29.762 -0.993 0.000 1.382 253 H HN 0.416 nan 8.280 nan 0.000 0.577 254 T N -0.579 113.623 114.554 -0.586 0.000 3.003 254 T HA 0.045 4.395 4.350 -0.000 0.000 0.261 254 T C 1.766 176.319 174.700 -0.245 0.000 1.003 254 T CA 0.198 61.813 62.100 -0.808 0.000 0.917 254 T CB 0.798 69.049 68.868 -1.028 0.000 1.084 254 T HN 0.060 nan 8.240 nan 0.000 0.522 255 K N 1.081 121.388 120.400 -0.155 0.000 2.267 255 K HA 0.382 4.702 4.320 -0.000 0.000 0.213 255 K C 1.198 177.787 176.600 -0.018 0.000 1.060 255 K CA 0.424 56.689 56.287 -0.036 0.000 0.935 255 K CB 0.362 32.826 32.500 -0.059 0.000 1.096 255 K HN 0.121 nan 8.250 nan 0.000 0.468 256 E N -0.399 119.750 120.200 -0.085 0.000 3.032 256 E HA 0.118 4.468 4.350 -0.000 0.000 0.229 256 E C 0.810 177.342 176.600 -0.113 0.000 0.857 256 E CA -0.101 56.253 56.400 -0.077 0.000 1.257 256 E CB 0.709 30.356 29.700 -0.089 0.000 1.676 256 E HN 0.115 nan 8.360 nan 0.000 0.480 257 E N -0.252 119.876 120.200 -0.121 0.000 2.001 257 E HA -0.107 4.243 4.350 -0.000 0.000 0.195 257 E C 0.673 177.097 176.600 -0.292 0.000 1.002 257 E CA 1.435 57.755 56.400 -0.134 0.000 0.819 257 E CB -0.084 29.560 29.700 -0.093 0.000 0.769 257 E HN 0.527 nan 8.360 nan 0.000 0.454 258 N N 0.000 118.447 118.700 -0.421 0.000 1.763 258 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 258 N CA 0.000 nan 53.050 nan 0.000 0.885 258 N CB 0.000 nan 38.487 nan 0.000 1.341 258 N HN 0.000 nan 8.380 nan 0.000 0.667