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 3oqk_1_B DATA FIRST_RESID -2 DATA SEQUENCE GNTTSSVILT NYMDTQYYGE IGIGTPPQTF KVVFDTGSSN VWVPSSKcLY DATA SEQUENCE TAcVYHKLFD ASDSSSYKHN GTELTLRYST GTVSGFLSQD IITVGGITVT DATA SEQUENCE XQMFGEVTEM PALPFMLAEF DGVVGMGFIE QAIGRVTPIF DNIISQGVLK DATA SEQUENCE EDVFSFYYNR DSSLGGQIVL GGSDPQHYEG NFHYINLIKT GVWQIQMKGV DATA SEQUENCE SVGSSTLLcE DGcLALVDTG ASYISGSTSS IEKLMEALGA KKRXLFDYVV DATA SEQUENCE KcNEGPTLPD ISFHLGGKEY TLTSADYVFQ EKKLcTLAIH AMDIPPPTGP DATA SEQUENCE TWALGATFIR KFYTEFDRRN NRIGFALAR 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -2 G C 0.000 174.909 174.900 0.015 0.000 0.946 -2 G CA 0.000 45.105 45.100 0.008 0.000 0.502 -1 N N -1.133 117.577 118.700 0.016 0.000 2.118 -1 N HA 0.202 4.942 4.740 0.000 0.000 0.226 -1 N C 0.661 176.186 175.510 0.025 0.000 1.305 -1 N CA 0.784 53.846 53.050 0.020 0.000 0.890 -1 N CB 1.135 39.631 38.487 0.016 0.000 1.118 -1 N HN 0.878 nan 8.380 nan 0.000 0.511 0 T N -2.073 112.497 114.554 0.027 0.000 2.940 0 T HA 0.714 5.064 4.350 0.000 0.000 0.288 0 T C -0.072 174.656 174.700 0.046 0.000 1.045 0 T CA -0.509 61.610 62.100 0.032 0.000 1.018 0 T CB 1.800 70.684 68.868 0.026 0.000 1.151 0 T HN 0.080 nan 8.240 nan 0.000 0.529 1 T N -1.671 112.913 114.554 0.049 0.000 2.900 1 T HA 0.704 5.054 4.350 0.000 0.000 0.295 1 T C -0.669 174.060 174.700 0.048 0.000 1.044 1 T CA -0.814 61.323 62.100 0.062 0.000 0.995 1 T CB 1.682 70.594 68.868 0.073 0.000 1.072 1 T HN 0.857 nan 8.240 nan 0.000 0.473 2 S N 1.273 117.001 115.700 0.048 0.000 2.557 2 S HA 0.706 5.177 4.470 0.000 0.000 0.291 2 S C -0.554 174.047 174.600 0.003 0.000 1.116 2 S CA -0.605 57.610 58.200 0.025 0.000 0.992 2 S CB 0.981 64.194 63.200 0.022 0.000 1.028 2 S HN 1.250 nan 8.310 nan 0.000 0.484 3 S N 3.033 118.731 115.700 -0.004 0.000 2.501 3 S HA 0.809 5.279 4.470 0.000 0.000 0.301 3 S C -0.864 173.701 174.600 -0.059 0.000 1.096 3 S CA -0.675 57.508 58.200 -0.029 0.000 1.063 3 S CB 1.454 64.665 63.200 0.018 0.000 1.042 3 S HN 0.575 nan 8.310 nan 0.000 0.494 4 V N 3.803 123.638 119.914 -0.132 0.000 2.378 4 V HA 0.370 4.490 4.120 0.000 0.000 0.288 4 V C -0.376 175.669 176.094 -0.082 0.000 1.016 4 V CA -0.913 61.308 62.300 -0.131 0.000 0.840 4 V CB 1.171 32.817 31.823 -0.295 0.000 0.994 4 V HN 0.826 nan 8.190 nan 0.000 0.431 5 I N 5.885 126.451 120.570 -0.007 0.000 2.588 5 I HA 0.282 4.453 4.170 0.000 0.000 0.283 5 I C 0.141 176.273 176.117 0.025 0.000 1.119 5 I CA 0.188 61.502 61.300 0.023 0.000 1.419 5 I CB 0.752 38.777 38.000 0.041 0.000 1.394 5 I HN 0.416 nan 8.210 nan 0.000 0.562 6 L N 5.282 126.521 121.223 0.026 0.000 2.330 6 L HA 0.487 4.827 4.340 0.000 0.000 0.271 6 L C 0.311 177.134 176.870 -0.078 0.000 1.013 6 L CA -0.653 54.190 54.840 0.005 0.000 0.816 6 L CB 1.828 43.934 42.059 0.078 0.000 1.287 6 L HN 0.490 nan 8.230 nan 0.000 0.435 7 T N 1.062 115.448 114.554 -0.280 0.000 2.837 7 T HA 0.202 4.552 4.350 0.000 0.000 0.285 7 T C -0.190 174.183 174.700 -0.545 0.000 0.984 7 T CA -0.409 61.446 62.100 -0.408 0.000 1.049 7 T CB 0.892 69.433 68.868 -0.545 0.000 0.947 7 T HN 0.395 nan 8.240 nan 0.000 0.472 8 N N 2.386 120.854 118.700 -0.387 0.000 2.485 8 N HA 0.122 4.863 4.740 0.000 0.000 0.243 8 N C -1.582 173.711 175.510 -0.362 0.000 0.987 8 N CA -0.606 52.094 53.050 -0.583 0.000 0.940 8 N CB 0.256 38.493 38.487 -0.416 0.000 1.122 8 N HN 0.639 nan 8.380 nan 0.000 0.509 9 Y N 5.631 125.667 120.300 -0.440 0.000 2.454 9 Y HA 0.267 4.817 4.550 0.000 0.000 0.345 9 Y C 0.866 176.653 175.900 -0.187 0.000 0.970 9 Y CA -0.322 57.677 58.100 -0.168 0.000 1.204 9 Y CB 0.328 38.846 38.460 0.097 0.000 1.122 9 Y HN 0.619 nan 8.280 nan 0.000 0.514 10 M N 4.820 124.058 119.600 -0.603 0.000 2.612 10 M HA -0.391 4.089 4.480 0.000 0.000 0.194 10 M C -0.076 176.079 176.300 -0.241 0.000 0.530 10 M CA 1.416 56.422 55.300 -0.491 0.000 0.548 10 M CB -1.278 30.898 32.600 -0.706 0.000 2.013 10 M HN 0.801 nan 8.290 nan 0.000 0.711 11 D N -1.877 118.399 120.400 -0.207 0.000 3.077 11 D HA -0.180 4.461 4.640 0.000 0.000 0.217 11 D C 1.135 177.469 176.300 0.057 0.000 1.162 11 D CA 2.021 56.016 54.000 -0.010 0.000 0.943 11 D CB -1.154 39.837 40.800 0.320 0.000 1.122 11 D HN 0.848 nan 8.370 nan 0.000 0.413 12 T N -4.421 110.079 114.554 -0.090 0.000 2.978 12 T HA 0.189 4.539 4.350 0.000 0.000 0.248 12 T C 0.675 175.373 174.700 -0.004 0.000 1.018 12 T CA -0.088 61.991 62.100 -0.035 0.000 1.026 12 T CB 0.707 69.559 68.868 -0.027 0.000 1.032 12 T HN 0.106 nan 8.240 nan 0.000 0.485 13 Q N 0.295 120.076 119.800 -0.032 0.000 2.304 13 Q HA 0.521 4.861 4.340 0.000 0.000 0.270 13 Q C -2.016 173.895 176.000 -0.149 0.000 1.035 13 Q CA -0.710 55.165 55.803 0.120 0.000 0.781 13 Q CB 2.311 31.312 28.738 0.438 0.000 1.261 13 Q HN 0.461 nan 8.270 nan 0.000 0.444 14 Y N 2.273 122.520 120.300 -0.089 0.000 2.326 14 Y HA 0.461 5.011 4.550 0.000 0.000 0.331 14 Y C -0.855 175.025 175.900 -0.033 0.000 0.962 14 Y CA -0.934 56.999 58.100 -0.278 0.000 1.167 14 Y CB 1.145 39.145 38.460 -0.766 0.000 1.148 14 Y HN 0.515 nan 8.280 nan 0.000 0.463 15 Y N 0.143 120.509 120.300 0.109 0.000 2.562 15 Y HA 0.970 5.520 4.550 0.000 0.000 0.345 15 Y C -0.304 175.702 175.900 0.176 0.000 1.045 15 Y CA -1.764 56.407 58.100 0.117 0.000 1.028 15 Y CB 1.296 39.794 38.460 0.064 0.000 1.297 15 Y HN 0.632 nan 8.280 nan 0.000 0.463 16 G N 0.548 109.601 108.800 0.422 0.000 3.013 16 G HA2 0.641 4.601 3.960 0.000 0.000 0.278 16 G HA3 0.641 4.601 3.960 0.000 0.000 0.278 16 G C -1.635 173.455 174.900 0.317 0.000 1.353 16 G CA -1.297 44.020 45.100 0.362 0.000 1.043 16 G HN 0.671 nan 8.290 nan 0.000 0.523 17 E N -0.681 119.662 120.200 0.238 0.000 2.191 17 E HA 0.531 4.881 4.350 0.000 0.000 0.274 17 E C -0.368 176.334 176.600 0.170 0.000 0.948 17 E CA -0.465 56.037 56.400 0.171 0.000 0.802 17 E CB 2.479 32.248 29.700 0.115 0.000 1.137 17 E HN 0.574 nan 8.360 nan 0.000 0.397 18 I N -2.064 118.581 120.570 0.125 0.000 2.892 18 I HA 0.789 4.959 4.170 0.000 0.000 0.306 18 I C -0.110 176.065 176.117 0.097 0.000 1.078 18 I CA -1.118 60.241 61.300 0.097 0.000 1.032 18 I CB 2.159 40.178 38.000 0.032 0.000 1.229 18 I HN 0.490 nan 8.210 nan 0.000 0.435 19 G N 4.650 113.492 108.800 0.070 0.000 2.415 19 G HA2 0.749 4.709 3.960 0.000 0.000 0.327 19 G HA3 0.749 4.709 3.960 0.000 0.000 0.327 19 G C -0.984 173.951 174.900 0.059 0.000 1.182 19 G CA -0.740 44.408 45.100 0.081 0.000 0.924 19 G HN 0.614 nan 8.290 nan 0.000 0.470 20 I N 1.500 122.144 120.570 0.123 0.000 2.466 20 I HA 0.673 4.844 4.170 0.000 0.000 0.289 20 I C 0.604 176.868 176.117 0.245 0.000 1.026 20 I CA -0.323 60.984 61.300 0.012 0.000 1.078 20 I CB 1.838 39.608 38.000 -0.382 0.000 1.249 20 I HN 1.022 nan 8.210 nan 0.000 0.429 21 G N 4.076 113.008 108.800 0.220 0.000 2.710 21 G HA2 -0.113 3.847 3.960 0.000 0.000 0.668 21 G HA3 -0.113 3.847 3.960 0.000 0.000 0.668 21 G C -0.667 174.352 174.900 0.199 0.000 1.320 21 G CA -0.860 44.429 45.100 0.315 0.000 0.860 21 G HN 0.583 nan 8.290 nan 0.000 0.538 22 T N 3.287 117.950 114.554 0.181 0.000 2.864 22 T HA 0.656 5.006 4.350 0.000 0.000 0.299 22 T C -2.211 172.548 174.700 0.098 0.000 1.011 22 T CA -0.520 61.652 62.100 0.120 0.000 0.975 22 T CB 2.363 71.295 68.868 0.106 0.000 0.962 22 T HN 0.680 nan 8.240 nan 0.000 0.448 23 P HA 0.318 nan 4.420 nan 0.000 0.272 23 P C -2.888 174.465 177.300 0.088 0.000 1.240 23 P CA -1.814 61.326 63.100 0.067 0.000 0.791 23 P CB -0.411 31.314 31.700 0.042 0.000 0.978 24 P HA 0.151 nan 4.420 nan 0.000 0.267 24 P C -0.534 176.812 177.300 0.076 0.000 1.205 24 P CA 0.428 63.584 63.100 0.092 0.000 0.765 24 P CB 0.169 31.906 31.700 0.062 0.000 0.828 25 Q N 1.528 121.411 119.800 0.138 0.000 2.303 25 Q HA 0.303 4.644 4.340 0.000 0.000 0.257 25 Q C -0.240 175.701 176.000 -0.099 0.000 0.941 25 Q CA -0.345 55.483 55.803 0.041 0.000 0.931 25 Q CB 0.842 29.718 28.738 0.231 0.000 1.215 25 Q HN 0.366 nan 8.270 nan 0.000 0.437 26 T N 3.393 117.772 114.554 -0.291 0.000 2.817 26 T HA 0.456 4.806 4.350 0.000 0.000 0.293 26 T C -0.654 173.694 174.700 -0.586 0.000 0.964 26 T CA -0.030 61.917 62.100 -0.254 0.000 1.085 26 T CB 0.179 68.973 68.868 -0.123 0.000 0.921 26 T HN 0.244 nan 8.240 nan 0.000 0.502 27 F N 1.339 121.278 119.950 -0.019 0.000 2.563 27 F HA 0.459 4.986 4.527 0.001 0.000 0.316 27 F C 0.480 176.259 175.800 -0.036 0.000 1.076 27 F CA -1.312 56.662 58.000 -0.043 0.000 0.921 27 F CB 1.784 40.719 39.000 -0.110 0.000 1.209 27 F HN 0.229 nan 8.300 nan 0.000 0.462 28 K N 2.641 123.127 120.400 0.142 0.000 2.276 28 K HA 0.615 4.936 4.320 0.000 0.000 0.285 28 K C -0.945 175.678 176.600 0.037 0.000 1.062 28 K CA -0.586 55.772 56.287 0.118 0.000 0.918 28 K CB 1.312 33.826 32.500 0.022 0.000 1.055 28 K HN 0.474 nan 8.250 nan 0.000 0.477 29 V N -0.359 119.535 119.914 -0.033 0.000 2.876 29 V HA 0.504 4.625 4.120 0.000 0.000 0.312 29 V C -0.362 175.498 176.094 -0.390 0.000 1.085 29 V CA -1.146 60.959 62.300 -0.324 0.000 0.945 29 V CB 1.811 33.279 31.823 -0.591 0.000 1.017 29 V HN 0.353 nan 8.190 nan 0.000 0.428 30 V N 3.508 123.059 119.914 -0.605 0.000 2.509 30 V HA 0.444 4.565 4.120 0.000 0.000 0.284 30 V C -0.440 175.377 176.094 -0.462 0.000 1.047 30 V CA 0.008 62.013 62.300 -0.492 0.000 0.952 30 V CB 1.121 32.450 31.823 -0.825 0.000 0.988 30 V HN 0.740 nan 8.190 nan 0.000 0.469 31 F N 3.201 123.131 119.950 -0.033 0.000 2.350 31 F HA 0.375 4.902 4.527 0.000 0.000 0.365 31 F C 0.241 176.067 175.800 0.044 0.000 1.122 31 F CA -0.566 57.447 58.000 0.023 0.000 1.139 31 F CB 0.902 39.955 39.000 0.089 0.000 1.220 31 F HN 0.442 nan 8.300 nan 0.000 0.499 32 D N 1.832 122.244 120.400 0.020 0.000 2.414 32 D HA 0.143 4.783 4.640 0.000 0.000 0.232 32 D C 1.011 177.266 176.300 -0.074 0.000 1.070 32 D CA -0.418 53.549 54.000 -0.055 0.000 0.839 32 D CB 1.249 42.007 40.800 -0.070 0.000 1.079 32 D HN 0.522 nan 8.370 nan 0.000 0.521 33 T N 0.060 114.485 114.554 -0.214 0.000 3.072 33 T HA 0.058 4.409 4.350 0.000 0.000 0.266 33 T C 1.753 176.529 174.700 0.127 0.000 1.127 33 T CA 0.486 62.477 62.100 -0.182 0.000 1.107 33 T CB 0.015 68.430 68.868 -0.756 0.000 0.910 33 T HN 0.337 nan 8.240 nan 0.000 0.513 34 G N 1.077 109.930 108.800 0.088 0.000 2.813 34 G HA2 0.334 4.294 3.960 0.000 0.000 0.209 34 G HA3 0.334 4.294 3.960 0.000 0.000 0.209 34 G C 0.507 175.525 174.900 0.197 0.000 1.150 34 G CA 0.289 45.484 45.100 0.159 0.000 0.785 34 G HN 0.811 nan 8.290 nan 0.000 0.535 35 S N -2.204 113.614 115.700 0.195 0.000 2.671 35 S HA 0.638 5.108 4.470 0.000 0.000 0.277 35 S C 0.009 174.716 174.600 0.179 0.000 1.165 35 S CA -0.117 58.219 58.200 0.226 0.000 0.822 35 S CB 1.871 65.300 63.200 0.382 0.000 1.150 35 S HN -0.067 nan 8.310 nan 0.000 0.479 36 S N 0.150 115.949 115.700 0.165 0.000 2.733 36 S HA 0.357 4.828 4.470 0.000 0.000 0.247 36 S C -0.367 174.301 174.600 0.112 0.000 1.043 36 S CA -0.416 57.860 58.200 0.126 0.000 1.066 36 S CB -0.287 62.986 63.200 0.122 0.000 1.045 36 S HN 0.711 nan 8.310 nan 0.000 0.586 37 N N 1.045 119.836 118.700 0.151 0.000 2.456 37 N HA 0.536 5.277 4.740 0.000 0.000 0.296 37 N C -0.995 174.605 175.510 0.151 0.000 1.102 37 N CA -0.410 52.735 53.050 0.158 0.000 0.924 37 N CB 1.400 40.003 38.487 0.195 0.000 1.186 37 N HN -0.103 nan 8.380 nan 0.000 0.492 38 V N 2.701 122.682 119.914 0.111 0.000 2.427 38 V HA 0.565 4.685 4.120 0.000 0.000 0.286 38 V C -0.591 175.595 176.094 0.154 0.000 1.034 38 V CA -0.540 61.771 62.300 0.019 0.000 0.893 38 V CB 0.265 32.074 31.823 -0.023 0.000 0.982 38 V HN 0.672 nan 8.190 nan 0.000 0.452 39 W N 5.142 126.396 121.300 -0.078 0.000 3.296 39 W HA 0.817 5.477 4.660 0.001 0.000 0.314 39 W C -1.755 174.634 176.519 -0.217 0.000 1.238 39 W CA -1.159 56.130 57.345 -0.093 0.000 1.193 39 W CB 1.263 30.674 29.460 -0.081 0.000 1.383 39 W HN 0.548 nan 8.180 nan 0.000 0.545 40 V N -1.079 118.861 119.914 0.044 0.000 3.078 40 V HA 0.717 4.837 4.120 0.000 0.000 0.311 40 V C -2.868 173.273 176.094 0.079 0.000 1.138 40 V CA -3.047 59.115 62.300 -0.229 0.000 1.007 40 V CB 1.807 33.081 31.823 -0.915 0.000 1.045 40 V HN 0.331 nan 8.190 nan 0.000 0.432 41 P HA 0.290 nan 4.420 nan 0.000 0.271 41 P C -0.465 176.901 177.300 0.110 0.000 1.218 41 P CA 0.322 63.481 63.100 0.097 0.000 0.780 41 P CB 0.832 32.607 31.700 0.125 0.000 0.901 42 S N 0.675 116.423 115.700 0.079 0.000 2.565 42 S HA 0.255 4.726 4.470 0.000 0.000 0.290 42 S C 1.402 176.085 174.600 0.138 0.000 1.150 42 S CA -0.178 58.097 58.200 0.126 0.000 1.058 42 S CB 0.355 63.582 63.200 0.045 0.000 1.032 42 S HN 0.439 nan 8.310 nan 0.000 0.510 43 S N 3.439 119.220 115.700 0.135 0.000 2.442 43 S HA -0.050 4.421 4.470 0.000 0.000 0.236 43 S C 1.247 175.906 174.600 0.099 0.000 1.007 43 S CA 0.828 59.082 58.200 0.091 0.000 0.965 43 S CB -0.397 62.821 63.200 0.030 0.000 0.773 43 S HN 0.712 nan 8.310 nan 0.000 0.504 44 K N 0.547 121.033 120.400 0.143 0.000 2.525 44 K HA 0.242 4.562 4.320 0.000 0.000 0.192 44 K C 1.158 177.847 176.600 0.149 0.000 1.029 44 K CA 0.036 56.421 56.287 0.163 0.000 1.029 44 K CB -0.644 32.022 32.500 0.277 0.000 0.814 44 K HN 0.547 nan 8.250 nan 0.000 0.503 45 c N -0.629 118.047 118.600 0.127 0.000 2.769 45 c HA 0.079 4.650 4.570 0.000 0.000 0.296 45 c C 1.750 175.939 174.090 0.165 0.000 1.538 45 c CA -0.179 56.224 56.329 0.124 0.000 2.178 45 c CB -0.622 41.932 42.510 0.073 0.000 2.077 45 c HN 0.728 nan 8.230 nan 0.000 0.648 46 L N -1.433 119.791 121.223 0.001 0.000 5.421 46 L HA -0.258 4.082 4.340 0.000 0.000 0.441 46 L C -0.313 176.471 176.870 -0.144 0.000 0.969 46 L CA 1.305 56.085 54.840 -0.101 0.000 1.224 46 L CB -1.515 40.435 42.059 -0.183 0.000 1.556 46 L HN 0.751 nan 8.230 nan 0.000 0.674 47 Y N 0.807 121.140 120.300 0.056 0.000 2.539 47 Y HA 0.107 4.657 4.550 0.000 0.000 0.352 47 Y C 1.865 177.825 175.900 0.099 0.000 1.004 47 Y CA 0.500 58.643 58.100 0.071 0.000 1.278 47 Y CB 0.739 39.237 38.460 0.065 0.000 1.136 47 Y HN -0.029 nan 8.280 nan 0.000 0.528 48 T N 1.080 115.771 114.554 0.228 0.000 2.803 48 T HA -0.276 4.074 4.350 0.000 0.000 0.269 48 T C 2.147 177.030 174.700 0.304 0.000 1.052 48 T CA 1.451 63.693 62.100 0.238 0.000 1.136 48 T CB -0.098 68.875 68.868 0.175 0.000 0.864 48 T HN 0.778 nan 8.240 nan 0.000 0.467 49 A N 0.447 123.438 122.820 0.286 0.000 2.024 49 A HA -0.111 4.209 4.320 0.000 0.000 0.220 49 A C 2.525 180.333 177.584 0.373 0.000 1.164 49 A CA 1.280 53.520 52.037 0.339 0.000 0.643 49 A CB -1.140 18.063 19.000 0.339 0.000 0.806 49 A HN 0.649 nan 8.150 nan 0.000 0.451 50 c N -1.539 117.227 118.600 0.275 0.000 2.514 50 c HA 0.125 4.695 4.570 0.000 0.000 0.271 50 c C 2.541 176.726 174.090 0.159 0.000 1.399 50 c CA 0.523 56.980 56.329 0.212 0.000 1.765 50 c CB -0.907 41.711 42.510 0.180 0.000 1.893 50 c HN 0.462 nan 8.230 nan 0.000 0.531 51 V N -0.741 119.261 119.914 0.148 0.000 2.407 51 V HA -0.136 3.984 4.120 0.000 0.000 0.245 51 V C 1.824 177.854 176.094 -0.107 0.000 1.041 51 V CA 1.801 64.106 62.300 0.009 0.000 1.040 51 V CB -0.668 31.143 31.823 -0.020 0.000 0.671 51 V HN 0.500 nan 8.190 nan 0.000 0.455 52 Y N -1.069 119.196 120.300 -0.059 0.000 2.490 52 Y HA 0.141 4.691 4.550 0.000 0.000 0.285 52 Y C 1.401 177.127 175.900 -0.291 0.000 1.117 52 Y CA 0.149 58.132 58.100 -0.196 0.000 1.262 52 Y CB -0.133 38.157 38.460 -0.283 0.000 1.043 52 Y HN 0.359 nan 8.280 nan 0.000 0.553 53 H N -0.738 118.404 119.070 0.119 0.000 2.517 53 H HA 0.255 4.811 4.556 0.000 0.000 0.346 53 H C 0.006 175.379 175.328 0.076 0.000 1.222 53 H CA -1.018 55.073 56.048 0.071 0.000 1.314 53 H CB 0.704 30.506 29.762 0.066 0.000 1.609 53 H HN -0.284 nan 8.280 nan 0.000 0.571 54 K N 1.812 122.358 120.400 0.243 0.000 2.298 54 K HA 0.191 4.511 4.320 0.000 0.000 0.280 54 K C -0.981 175.850 176.600 0.384 0.000 1.032 54 K CA -0.093 56.303 56.287 0.183 0.000 0.958 54 K CB 0.326 32.834 32.500 0.013 0.000 0.978 54 K HN 0.437 nan 8.250 nan 0.000 0.472 55 L N 4.249 125.665 121.223 0.322 0.000 2.329 55 L HA 0.395 4.736 4.340 0.000 0.000 0.279 55 L C -0.029 177.135 176.870 0.490 0.000 1.014 55 L CA -1.139 53.920 54.840 0.365 0.000 0.814 55 L CB 0.953 43.128 42.059 0.194 0.000 1.257 55 L HN 0.450 nan 8.230 nan 0.000 0.424 56 F N 2.644 122.803 119.950 0.347 0.000 2.445 56 F HA 0.192 4.719 4.527 0.000 0.000 0.359 56 F C 0.233 176.136 175.800 0.172 0.000 1.101 56 F CA -0.242 57.960 58.000 0.336 0.000 1.177 56 F CB 0.523 39.601 39.000 0.130 0.000 1.110 56 F HN 0.383 nan 8.300 nan 0.000 0.522 57 D N 5.405 125.484 120.400 -0.534 0.000 2.454 57 D HA 0.325 4.966 4.640 0.000 0.000 0.225 57 D C 0.750 176.512 176.300 -0.896 0.000 1.081 57 D CA 0.086 53.779 54.000 -0.512 0.000 0.864 57 D CB 1.679 42.333 40.800 -0.244 0.000 1.040 57 D HN 0.737 nan 8.370 nan 0.000 0.517 58 A N 2.705 125.003 122.820 -0.870 0.000 1.940 58 A HA -0.185 4.135 4.320 0.000 0.000 0.219 58 A C 2.037 179.309 177.584 -0.520 0.000 1.176 58 A CA 1.916 53.427 52.037 -0.877 0.000 0.631 58 A CB -0.375 17.947 19.000 -1.131 0.000 0.814 58 A HN 0.577 nan 8.150 nan 0.000 0.446 59 S N -0.293 115.209 115.700 -0.330 0.000 2.507 59 S HA -0.097 4.373 4.470 0.000 0.000 0.235 59 S C 0.673 175.208 174.600 -0.109 0.000 0.988 59 S CA 1.317 59.423 58.200 -0.157 0.000 0.944 59 S CB -0.394 62.742 63.200 -0.107 0.000 0.762 59 S HN 0.514 nan 8.310 nan 0.000 0.526 60 D N 1.161 121.466 120.400 -0.157 0.000 2.339 60 D HA 0.216 4.857 4.640 0.000 0.000 0.217 60 D C 0.225 176.506 176.300 -0.032 0.000 1.050 60 D CA 0.230 54.176 54.000 -0.090 0.000 0.856 60 D CB 0.447 41.182 40.800 -0.107 0.000 0.922 60 D HN 0.371 nan 8.370 nan 0.000 0.518 61 S N -0.245 115.448 115.700 -0.012 0.000 2.456 61 S HA 0.278 4.748 4.470 0.000 0.000 0.316 61 S C 1.172 175.871 174.600 0.165 0.000 1.089 61 S CA -0.618 57.653 58.200 0.119 0.000 1.101 61 S CB 1.034 64.387 63.200 0.255 0.000 0.995 61 S HN 0.069 nan 8.310 nan 0.000 0.468 62 S N 3.119 118.904 115.700 0.141 0.000 2.522 62 S HA -0.033 4.438 4.470 0.000 0.000 0.227 62 S C 1.335 176.029 174.600 0.155 0.000 0.986 62 S CA 0.676 58.955 58.200 0.131 0.000 0.929 62 S CB -0.299 62.955 63.200 0.090 0.000 0.769 62 S HN 0.806 nan 8.310 nan 0.000 0.529 63 S N -0.466 115.350 115.700 0.193 0.000 2.540 63 S HA 0.241 4.712 4.470 0.000 0.000 0.218 63 S C 0.162 174.905 174.600 0.239 0.000 0.977 63 S CA -0.819 57.490 58.200 0.181 0.000 0.918 63 S CB -0.823 62.469 63.200 0.153 0.000 0.806 63 S HN 0.601 nan 8.310 nan 0.000 0.496 64 Y N 3.347 123.761 120.300 0.191 0.000 2.511 64 Y HA 0.329 4.880 4.550 0.000 0.000 0.332 64 Y C -0.146 175.857 175.900 0.171 0.000 1.177 64 Y CA 0.110 58.351 58.100 0.235 0.000 1.422 64 Y CB 0.413 39.047 38.460 0.291 0.000 1.271 64 Y HN 0.020 nan 8.280 nan 0.000 0.550 65 K N 6.381 126.467 120.400 -0.523 0.000 2.463 65 K HA 0.123 4.443 4.320 0.000 0.000 0.255 65 K C -0.873 175.258 176.600 -0.782 0.000 0.942 65 K CA -0.895 55.086 56.287 -0.511 0.000 0.814 65 K CB 1.081 33.468 32.500 -0.189 0.000 1.122 65 K HN 0.750 nan 8.250 nan 0.000 0.425 66 H N 2.987 121.609 119.070 -0.747 0.000 2.871 66 H HA 0.019 4.575 4.556 0.000 0.000 0.355 66 H C -0.499 174.728 175.328 -0.169 0.000 1.092 66 H CA 1.291 57.115 56.048 -0.375 0.000 1.420 66 H CB 1.013 30.720 29.762 -0.092 0.000 1.400 66 H HN 0.752 nan 8.280 nan 0.000 0.604 67 N N 1.544 119.789 118.700 -0.758 0.000 2.995 67 N HA -0.001 4.739 4.740 0.000 0.000 0.254 67 N C 1.060 176.194 175.510 -0.628 0.000 0.967 67 N CA 0.841 53.589 53.050 -0.504 0.000 1.054 67 N CB 0.388 38.726 38.487 -0.249 0.000 1.615 67 N HN 0.841 nan 8.380 nan 0.000 0.766 68 G N 0.801 109.333 108.800 -0.446 0.000 2.199 68 G HA2 -0.228 3.732 3.960 0.000 0.000 0.254 68 G HA3 -0.228 3.732 3.960 0.000 0.000 0.254 68 G C -0.035 174.839 174.900 -0.044 0.000 0.982 68 G CA 0.834 45.792 45.100 -0.237 0.000 0.632 68 G HN 0.456 nan 8.290 nan 0.000 0.529 69 T N 1.346 115.877 114.554 -0.039 0.000 2.867 69 T HA 0.352 4.702 4.350 0.000 0.000 0.297 69 T C 0.498 175.220 174.700 0.037 0.000 0.989 69 T CA 0.645 62.739 62.100 -0.009 0.000 1.159 69 T CB 1.294 70.145 68.868 -0.030 0.000 0.928 69 T HN 0.522 nan 8.240 nan 0.000 0.538 70 E N 3.353 123.572 120.200 0.033 0.000 2.384 70 E HA 0.229 4.579 4.350 0.000 0.000 0.266 70 E C -0.760 175.841 176.600 0.001 0.000 1.012 70 E CA -0.226 56.199 56.400 0.041 0.000 0.901 70 E CB 0.403 30.118 29.700 0.025 0.000 0.967 70 E HN 0.486 nan 8.360 nan 0.000 0.435 71 L N 3.725 124.936 121.223 -0.020 0.000 2.365 71 L HA 0.420 4.760 4.340 0.000 0.000 0.273 71 L C -0.780 176.033 176.870 -0.096 0.000 1.000 71 L CA -0.683 54.118 54.840 -0.064 0.000 0.819 71 L CB 2.361 44.366 42.059 -0.089 0.000 1.284 71 L HN 0.612 nan 8.230 nan 0.000 0.418 72 T N 4.435 118.926 114.554 -0.105 0.000 2.847 72 T HA 0.511 4.861 4.350 0.000 0.000 0.291 72 T C -0.425 174.172 174.700 -0.172 0.000 0.998 72 T CA -0.366 61.655 62.100 -0.132 0.000 0.967 72 T CB 1.030 69.843 68.868 -0.092 0.000 0.954 72 T HN 0.272 nan 8.240 nan 0.000 0.441 73 L N 4.724 125.799 121.223 -0.247 0.000 2.295 73 L HA 0.543 4.883 4.340 0.000 0.000 0.281 73 L C 0.524 177.143 176.870 -0.419 0.000 1.018 73 L CA -0.942 53.674 54.840 -0.375 0.000 0.841 73 L CB 0.753 42.559 42.059 -0.421 0.000 1.218 73 L HN 0.530 nan 8.230 nan 0.000 0.424 74 R N 2.360 122.639 120.500 -0.367 0.000 2.215 74 R HA 0.531 4.872 4.340 0.000 0.000 0.337 74 R C -1.256 174.905 176.300 -0.232 0.000 1.010 74 R CA -0.631 55.343 56.100 -0.211 0.000 0.871 74 R CB 0.445 30.689 30.300 -0.092 0.000 1.134 74 R HN 0.294 nan 8.270 nan 0.000 0.477 75 Y N 0.889 121.235 120.300 0.078 0.000 2.480 75 Y HA 0.224 4.774 4.550 0.001 0.000 0.323 75 Y C 1.631 177.573 175.900 0.071 0.000 1.267 75 Y CA -0.826 57.332 58.100 0.096 0.000 1.336 75 Y CB 1.537 40.088 38.460 0.152 0.000 1.361 75 Y HN 0.565 nan 8.280 nan 0.000 0.518 76 S N -0.473 115.383 115.700 0.261 0.000 2.419 76 S HA -0.158 4.313 4.470 0.000 0.000 0.233 76 S C 1.599 176.271 174.600 0.121 0.000 1.016 76 S CA 1.872 60.164 58.200 0.154 0.000 0.974 76 S CB -0.469 62.813 63.200 0.136 0.000 0.786 76 S HN 0.884 nan 8.310 nan 0.000 0.492 77 T N -2.242 112.386 114.554 0.123 0.000 3.001 77 T HA 0.559 4.909 4.350 0.000 0.000 0.251 77 T C 0.642 175.349 174.700 0.011 0.000 1.040 77 T CA 0.384 62.509 62.100 0.042 0.000 0.985 77 T CB 0.836 69.696 68.868 -0.014 0.000 1.011 77 T HN 0.420 nan 8.240 nan 0.000 0.509 78 G N -0.093 108.767 108.800 0.100 0.000 2.320 78 G HA2 0.487 4.447 3.960 0.000 0.000 0.296 78 G HA3 0.487 4.447 3.960 0.000 0.000 0.296 78 G C -1.726 173.331 174.900 0.261 0.000 1.306 78 G CA -0.608 44.562 45.100 0.116 0.000 0.836 78 G HN 0.194 nan 8.290 nan 0.000 0.517 79 T N -0.014 114.694 114.554 0.257 0.000 2.886 79 T HA 0.696 5.047 4.350 0.000 0.000 0.292 79 T C -0.252 174.505 174.700 0.095 0.000 1.012 79 T CA -0.312 61.885 62.100 0.161 0.000 0.982 79 T CB 1.573 70.472 68.868 0.053 0.000 1.018 79 T HN 1.565 nan 8.240 nan 0.000 0.451 80 V N -0.049 119.802 119.914 -0.106 0.000 2.769 80 V HA 0.971 5.091 4.120 0.000 0.000 0.312 80 V C -0.469 175.411 176.094 -0.357 0.000 1.061 80 V CA -0.741 61.312 62.300 -0.411 0.000 0.931 80 V CB 1.990 33.228 31.823 -0.975 0.000 1.010 80 V HN 0.861 nan 8.190 nan 0.000 0.433 81 S N 1.360 116.855 115.700 -0.340 0.000 2.548 81 S HA 1.028 5.498 4.470 0.000 0.000 0.286 81 S C 0.186 174.649 174.600 -0.228 0.000 1.098 81 S CA 0.020 58.082 58.200 -0.229 0.000 0.930 81 S CB 1.774 64.894 63.200 -0.132 0.000 1.070 81 S HN 1.708 nan 8.310 nan 0.000 0.480 82 G N 0.869 109.579 108.800 -0.150 0.000 2.450 82 G HA2 0.590 4.551 3.960 0.000 0.000 0.273 82 G HA3 0.590 4.551 3.960 0.000 0.000 0.273 82 G C -2.065 172.840 174.900 0.008 0.000 1.221 82 G CA -0.611 44.424 45.100 -0.109 0.000 0.900 82 G HN 0.865 nan 8.290 nan 0.000 0.483 83 F N -0.821 119.079 119.950 -0.082 0.000 2.599 83 F HA 0.844 5.371 4.527 0.000 0.000 0.311 83 F C -0.654 175.066 175.800 -0.134 0.000 1.076 83 F CA -1.541 56.404 58.000 -0.091 0.000 0.937 83 F CB 1.258 40.220 39.000 -0.063 0.000 1.282 83 F HN 0.438 nan 8.300 nan 0.000 0.460 84 L N 2.514 123.736 121.223 -0.002 0.000 2.397 84 L HA 0.548 4.889 4.340 0.000 0.000 0.271 84 L C -0.052 176.715 176.870 -0.171 0.000 1.148 84 L CA 0.034 54.779 54.840 -0.157 0.000 0.825 84 L CB 1.300 43.291 42.059 -0.115 0.000 1.117 84 L HN 0.847 nan 8.230 nan 0.000 0.456 85 S N 1.404 116.834 115.700 -0.450 0.000 2.618 85 S HA 0.440 4.911 4.470 0.000 0.000 0.277 85 S C -1.261 173.030 174.600 -0.515 0.000 1.138 85 S CA -0.725 57.226 58.200 -0.416 0.000 0.844 85 S CB 2.370 65.380 63.200 -0.316 0.000 1.127 85 S HN 0.570 nan 8.310 nan 0.000 0.474 86 Q N 1.002 120.655 119.800 -0.245 0.000 2.353 86 Q HA 0.618 4.958 4.340 0.000 0.000 0.268 86 Q C -2.001 174.100 176.000 0.169 0.000 1.045 86 Q CA -0.441 55.337 55.803 -0.043 0.000 0.811 86 Q CB 1.553 30.251 28.738 -0.067 0.000 1.305 86 Q HN 0.681 nan 8.270 nan 0.000 0.447 87 D N 2.182 122.774 120.400 0.320 0.000 2.692 87 D HA 0.351 4.991 4.640 0.000 0.000 0.290 87 D C -1.165 175.240 176.300 0.174 0.000 1.281 87 D CA -0.483 53.702 54.000 0.309 0.000 0.804 87 D CB 1.491 42.572 40.800 0.467 0.000 1.331 87 D HN 0.602 nan 8.370 nan 0.000 0.432 88 I N 1.762 122.411 120.570 0.132 0.000 2.416 88 I HA 0.290 4.460 4.170 0.000 0.000 0.288 88 I C 0.168 176.295 176.117 0.018 0.000 1.051 88 I CA -0.186 61.156 61.300 0.071 0.000 1.375 88 I CB 0.683 38.728 38.000 0.076 0.000 1.407 88 I HN 0.146 nan 8.210 nan 0.000 0.516 89 I N 5.577 126.137 120.570 -0.017 0.000 2.378 89 I HA 0.270 4.441 4.170 0.000 0.000 0.291 89 I C -0.218 175.894 176.117 -0.009 0.000 0.992 89 I CA -0.431 60.834 61.300 -0.059 0.000 1.154 89 I CB 1.821 39.745 38.000 -0.127 0.000 1.315 89 I HN 0.501 nan 8.210 nan 0.000 0.448 90 T N 5.723 120.282 114.554 0.008 0.000 2.749 90 T HA 0.454 4.804 4.350 0.000 0.000 0.287 90 T C -0.176 174.549 174.700 0.042 0.000 0.970 90 T CA -0.498 61.619 62.100 0.028 0.000 0.980 90 T CB 1.340 70.229 68.868 0.036 0.000 0.924 90 T HN 0.245 nan 8.240 nan 0.000 0.456 91 V N 2.373 122.315 119.914 0.047 0.000 2.357 91 V HA 0.589 4.709 4.120 0.000 0.000 0.281 91 V C 0.983 177.097 176.094 0.034 0.000 1.015 91 V CA -0.977 61.363 62.300 0.066 0.000 0.827 91 V CB 0.888 32.764 31.823 0.088 0.000 1.018 91 V HN 1.183 nan 8.190 nan 0.000 0.432 92 G N 3.412 112.230 108.800 0.030 0.000 2.395 92 G HA2 0.088 4.048 3.960 0.000 0.000 0.292 92 G HA3 0.088 4.048 3.960 0.000 0.000 0.292 92 G C 1.266 176.177 174.900 0.018 0.000 0.953 92 G CA 0.974 46.083 45.100 0.015 0.000 1.207 92 G HN 2.298 nan 8.290 nan 0.000 0.503 93 G N -1.323 107.491 108.800 0.024 0.000 2.225 93 G HA2 -0.282 3.679 3.960 0.000 0.000 0.254 93 G HA3 -0.282 3.679 3.960 0.000 0.000 0.254 93 G C 0.493 175.405 174.900 0.021 0.000 0.988 93 G CA 0.382 45.495 45.100 0.022 0.000 0.625 93 G HN 1.240 nan 8.290 nan 0.000 0.527 94 I N 1.484 122.066 120.570 0.021 0.000 2.353 94 I HA 0.492 4.662 4.170 0.000 0.000 0.293 94 I C 0.242 176.370 176.117 0.019 0.000 0.992 94 I CA -0.306 61.005 61.300 0.018 0.000 1.268 94 I CB 1.885 39.895 38.000 0.017 0.000 1.387 94 I HN 0.062 nan 8.210 nan 0.000 0.478 95 T N 6.201 120.764 114.554 0.016 0.000 2.792 95 T HA 0.566 4.916 4.350 0.000 0.000 0.280 95 T C -1.149 173.558 174.700 0.013 0.000 0.990 95 T CA -0.419 61.692 62.100 0.018 0.000 0.960 95 T CB 1.146 70.028 68.868 0.023 0.000 0.939 95 T HN 0.341 nan 8.240 nan 0.000 0.439 96 V N 5.064 124.985 119.914 0.013 0.000 2.808 96 V HA 0.616 4.737 4.120 0.000 0.000 0.308 96 V C 0.212 176.317 176.094 0.019 0.000 1.099 96 V CA -0.390 61.916 62.300 0.009 0.000 0.920 96 V CB 2.497 34.319 31.823 -0.001 0.000 1.014 96 V HN 0.991 nan 8.190 nan 0.000 0.425 100 M N 4.637 124.298 119.600 0.101 0.000 2.146 100 M HA 0.494 4.974 4.480 0.000 0.000 0.357 100 M C -0.799 175.567 176.300 0.110 0.000 1.261 100 M CA -0.136 55.189 55.300 0.042 0.000 1.106 100 M CB -0.340 32.252 32.600 -0.014 0.000 1.612 100 M HN 0.648 nan 8.290 nan 0.000 0.470 101 F N 0.397 120.299 119.950 -0.080 0.000 2.629 101 F HA 0.875 5.402 4.527 0.001 0.000 0.316 101 F C -0.010 175.727 175.800 -0.106 0.000 1.081 101 F CA -1.408 56.532 58.000 -0.099 0.000 0.954 101 F CB 0.807 39.703 39.000 -0.173 0.000 1.337 101 F HN 0.511 nan 8.300 nan 0.000 0.474 102 G N 0.628 109.455 108.800 0.045 0.000 2.372 102 G HA2 0.442 4.402 3.960 0.000 0.000 0.283 102 G HA3 0.442 4.402 3.960 0.000 0.000 0.283 102 G C -1.250 173.588 174.900 -0.104 0.000 1.177 102 G CA -0.572 44.469 45.100 -0.099 0.000 0.842 102 G HN 0.720 nan 8.290 nan 0.000 0.503 103 E N 1.511 121.433 120.200 -0.463 0.000 2.055 103 E HA 0.245 4.595 4.350 0.000 0.000 0.274 103 E C -0.505 175.808 176.600 -0.479 0.000 0.949 103 E CA -0.422 55.684 56.400 -0.489 0.000 0.775 103 E CB 1.916 31.050 29.700 -0.943 0.000 1.097 103 E HN 0.180 nan 8.360 nan 0.000 0.404 104 V N 3.605 123.382 119.914 -0.228 0.000 2.455 104 V HA 0.023 4.143 4.120 0.000 0.000 0.273 104 V C 1.314 177.286 176.094 -0.203 0.000 1.045 104 V CA 0.364 62.495 62.300 -0.280 0.000 0.976 104 V CB 1.089 32.658 31.823 -0.424 0.000 0.993 104 V HN 0.821 nan 8.190 nan 0.000 0.475 105 T N 0.770 115.216 114.554 -0.179 0.000 3.001 105 T HA 0.288 4.638 4.350 0.000 0.000 0.251 105 T C 0.339 174.903 174.700 -0.227 0.000 1.040 105 T CA -0.112 61.942 62.100 -0.076 0.000 0.985 105 T CB 0.183 69.105 68.868 0.091 0.000 1.011 105 T HN 0.630 nan 8.240 nan 0.000 0.509 106 E N 0.987 120.930 120.200 -0.429 0.000 2.279 106 E HA 0.506 4.856 4.350 0.000 0.000 0.252 106 E C -1.591 174.523 176.600 -0.809 0.000 0.894 106 E CA -0.220 55.695 56.400 -0.808 0.000 0.785 106 E CB 1.994 31.480 29.700 -0.356 0.000 1.237 106 E HN 0.240 nan 8.360 nan 0.000 0.418 107 M N 4.311 123.279 119.600 -1.053 0.000 2.007 107 M HA 0.326 4.806 4.480 0.000 0.000 0.285 107 M C -2.800 173.449 176.300 -0.085 0.000 0.893 107 M CA -2.002 52.986 55.300 -0.521 0.000 0.925 107 M CB 1.582 33.932 32.600 -0.418 0.000 1.568 107 M HN 0.122 nan 8.290 nan 0.000 0.414 108 P HA 0.150 nan 4.420 nan 0.000 0.268 108 P C 0.050 177.533 177.300 0.304 0.000 1.205 108 P CA 0.090 63.367 63.100 0.296 0.000 0.771 108 P CB 0.837 32.682 31.700 0.242 0.000 0.858 109 A N 3.833 126.787 122.820 0.222 0.000 1.940 109 A HA -0.118 4.202 4.320 0.000 0.000 0.219 109 A C 0.943 178.566 177.584 0.064 0.000 1.176 109 A CA 1.340 53.460 52.037 0.138 0.000 0.631 109 A CB -0.940 18.113 19.000 0.088 0.000 0.814 109 A HN 0.524 nan 8.150 nan 0.000 0.446 110 L N 0.382 121.631 121.223 0.043 0.000 2.265 110 L HA 0.299 4.640 4.340 0.000 0.000 0.289 110 L C -1.675 175.133 176.870 -0.104 0.000 1.033 110 L CA -1.569 53.248 54.840 -0.038 0.000 0.814 110 L CB 2.112 44.162 42.059 -0.015 0.000 1.203 110 L HN 0.142 nan 8.230 nan 0.000 0.423 111 P HA 0.084 nan 4.420 nan 0.000 0.267 111 P C 1.077 178.131 177.300 -0.410 0.000 1.289 111 P CA 0.127 62.997 63.100 -0.385 0.000 0.866 111 P CB 0.273 31.698 31.700 -0.460 0.000 1.309 112 F N -0.515 119.425 119.950 -0.017 0.000 2.408 112 F HA -0.003 4.525 4.527 0.000 0.000 0.300 112 F C 2.238 178.053 175.800 0.024 0.000 1.090 112 F CA 0.882 58.855 58.000 -0.045 0.000 1.427 112 F CB -0.882 38.098 39.000 -0.035 0.000 1.070 112 F HN -0.142 nan 8.300 nan 0.000 0.549 113 M N -0.554 119.099 119.600 0.087 0.000 2.562 113 M HA 0.039 4.519 4.480 0.000 0.000 0.257 113 M C 1.686 177.918 176.300 -0.113 0.000 1.099 113 M CA 1.053 56.339 55.300 -0.023 0.000 1.099 113 M CB -0.783 31.773 32.600 -0.074 0.000 1.427 113 M HN 0.233 nan 8.290 nan 0.000 0.489 114 L N -0.734 120.421 121.223 -0.113 0.000 2.529 114 L HA 0.210 4.550 4.340 0.000 0.000 0.223 114 L C 1.048 177.806 176.870 -0.187 0.000 1.113 114 L CA -0.355 54.408 54.840 -0.129 0.000 0.861 114 L CB -0.327 41.672 42.059 -0.101 0.000 1.012 114 L HN 0.036 nan 8.230 nan 0.000 0.461 115 A N 0.187 122.846 122.820 -0.269 0.000 2.362 115 A HA 0.192 4.512 4.320 0.000 0.000 0.276 115 A C 0.984 178.289 177.584 -0.466 0.000 1.153 115 A CA -0.324 51.352 52.037 -0.602 0.000 0.813 115 A CB 0.366 18.688 19.000 -1.129 0.000 1.081 115 A HN 0.101 nan 8.150 nan 0.000 0.507 116 E N 1.593 121.462 120.200 -0.551 0.000 2.299 116 E HA 0.015 4.365 4.350 0.000 0.000 0.193 116 E C 0.081 176.307 176.600 -0.624 0.000 0.998 116 E CA 0.460 56.517 56.400 -0.572 0.000 0.851 116 E CB -0.101 29.170 29.700 -0.715 0.000 0.795 116 E HN 0.755 nan 8.360 nan 0.000 0.492 117 F N -0.214 119.391 119.950 -0.575 0.000 2.370 117 F HA 0.362 4.889 4.527 0.000 0.000 0.319 117 F C 1.034 176.669 175.800 -0.275 0.000 1.129 117 F CA -0.926 56.757 58.000 -0.529 0.000 1.109 117 F CB 0.630 39.366 39.000 -0.440 0.000 1.262 117 F HN -0.354 nan 8.300 nan 0.000 0.534 118 D N 0.530 120.896 120.400 -0.056 0.000 2.269 118 D HA 0.212 4.852 4.640 0.000 0.000 0.220 118 D C 0.894 177.007 176.300 -0.311 0.000 0.962 118 D CA 1.147 55.060 54.000 -0.145 0.000 0.884 118 D CB 0.206 41.099 40.800 0.156 0.000 1.023 118 D HN 0.740 nan 8.370 nan 0.000 0.484 119 G N -0.348 108.236 108.800 -0.360 0.000 2.975 119 G HA2 0.534 4.494 3.960 0.000 0.000 0.291 119 G HA3 0.534 4.494 3.960 0.000 0.000 0.291 119 G C -1.499 172.835 174.900 -0.943 0.000 1.334 119 G CA -0.339 44.150 45.100 -1.019 0.000 0.843 119 G HN -0.035 nan 8.290 nan 0.000 0.548 120 V N -0.330 118.788 119.914 -1.327 0.000 2.709 120 V HA 0.564 4.685 4.120 0.000 0.000 0.308 120 V C -0.655 175.039 176.094 -0.665 0.000 1.062 120 V CA -0.683 61.083 62.300 -0.890 0.000 0.901 120 V CB 1.877 33.282 31.823 -0.697 0.000 1.003 120 V HN 0.518 nan 8.190 nan 0.000 0.425 121 V N 3.306 122.878 119.914 -0.570 0.000 2.313 121 V HA 0.551 4.671 4.120 0.000 0.000 0.278 121 V C 0.840 176.815 176.094 -0.199 0.000 1.017 121 V CA -0.368 61.689 62.300 -0.404 0.000 0.823 121 V CB 1.470 32.952 31.823 -0.567 0.000 1.010 121 V HN 1.013 nan 8.190 nan 0.000 0.443 122 G N 5.189 113.941 108.800 -0.079 0.000 2.361 122 G HA2 0.360 4.320 3.960 0.000 0.000 0.260 122 G HA3 0.360 4.320 3.960 0.000 0.000 0.260 122 G C 0.505 175.400 174.900 -0.007 0.000 1.261 122 G CA -0.366 44.739 45.100 0.009 0.000 0.897 122 G HN 0.534 nan 8.290 nan 0.000 0.499 123 M N 2.781 122.365 119.600 -0.027 0.000 2.404 123 M HA 0.195 4.675 4.480 0.000 0.000 0.271 123 M C 1.329 177.709 176.300 0.133 0.000 1.128 123 M CA -0.654 54.569 55.300 -0.129 0.000 0.982 123 M CB 0.258 32.620 32.600 -0.397 0.000 1.445 123 M HN 0.528 nan 8.290 nan 0.000 0.495 124 G N -0.000 108.912 108.800 0.187 0.000 2.535 124 G HA2 0.465 4.426 3.960 0.000 0.000 0.282 124 G HA3 0.465 4.426 3.960 0.000 0.000 0.282 124 G C -0.717 174.212 174.900 0.049 0.000 1.350 124 G CA -0.479 44.773 45.100 0.252 0.000 1.039 124 G HN 0.140 nan 8.290 nan 0.000 0.509 125 F N -1.106 118.842 119.950 -0.003 0.000 2.370 125 F HA 0.338 4.865 4.527 0.001 0.000 0.324 125 F C 1.643 177.445 175.800 0.003 0.000 1.116 125 F CA -0.545 57.434 58.000 -0.036 0.000 1.123 125 F CB 1.498 40.402 39.000 -0.160 0.000 1.238 125 F HN 0.306 nan 8.300 nan 0.000 0.536 126 I N 0.917 121.606 120.570 0.197 0.000 2.315 126 I HA -0.304 3.866 4.170 0.000 0.000 0.251 126 I C 1.742 177.914 176.117 0.092 0.000 1.125 126 I CA 1.574 62.944 61.300 0.117 0.000 1.392 126 I CB -0.059 37.995 38.000 0.089 0.000 1.065 126 I HN 0.692 nan 8.210 nan 0.000 0.424 127 E N 0.276 120.532 120.200 0.093 0.000 2.267 127 E HA -0.243 4.107 4.350 0.000 0.000 0.197 127 E C 1.688 178.308 176.600 0.034 0.000 0.998 127 E CA 0.983 57.403 56.400 0.033 0.000 0.830 127 E CB -0.021 29.662 29.700 -0.027 0.000 0.751 127 E HN 0.552 nan 8.360 nan 0.000 0.491 128 Q N -0.825 119.017 119.800 0.070 0.000 2.247 128 Q HA 0.292 4.632 4.340 0.000 0.000 0.211 128 Q C -0.138 175.897 176.000 0.058 0.000 0.861 128 Q CA 0.090 55.930 55.803 0.062 0.000 0.949 128 Q CB 1.024 29.818 28.738 0.093 0.000 1.115 128 Q HN 0.140 nan 8.270 nan 0.000 0.507 129 A N 1.481 124.337 122.820 0.060 0.000 2.404 129 A HA 0.328 4.648 4.320 0.000 0.000 0.273 129 A C 0.133 177.729 177.584 0.021 0.000 1.144 129 A CA -0.276 51.791 52.037 0.050 0.000 0.806 129 A CB -0.125 18.909 19.000 0.056 0.000 1.080 129 A HN 0.242 nan 8.150 nan 0.000 0.509 130 I N 2.207 122.780 120.570 0.005 0.000 2.556 130 I HA 0.326 4.497 4.170 0.000 0.000 0.284 130 I C 1.487 177.596 176.117 -0.013 0.000 1.114 130 I CA 1.448 62.736 61.300 -0.019 0.000 1.418 130 I CB 0.765 38.733 38.000 -0.053 0.000 1.394 130 I HN 1.020 nan 8.210 nan 0.000 0.552 131 G N 4.848 113.638 108.800 -0.016 0.000 2.148 131 G HA2 -0.362 3.598 3.960 0.000 0.000 0.254 131 G HA3 -0.362 3.598 3.960 0.000 0.000 0.254 131 G C 0.708 175.604 174.900 -0.006 0.000 0.981 131 G CA 0.221 45.312 45.100 -0.015 0.000 0.670 131 G HN 0.695 nan 8.290 nan 0.000 0.528 132 R N -2.493 118.008 120.500 0.002 0.000 3.627 132 R HA -0.193 4.147 4.340 0.000 0.000 0.281 132 R C 1.034 177.341 176.300 0.013 0.000 1.140 132 R CA 1.196 57.301 56.100 0.010 0.000 0.761 132 R CB -2.644 27.659 30.300 0.005 0.000 1.181 132 R HN 1.696 nan 8.270 nan 0.000 0.472 133 V N -2.444 117.479 119.914 0.014 0.000 2.637 133 V HA 0.268 4.388 4.120 0.000 0.000 0.296 133 V C 0.983 177.094 176.094 0.029 0.000 1.046 133 V CA -0.406 61.904 62.300 0.016 0.000 1.066 133 V CB 1.591 33.420 31.823 0.011 0.000 0.968 133 V HN 0.200 nan 8.190 nan 0.000 0.483 134 T N 7.923 122.493 114.554 0.026 0.000 2.829 134 T HA 0.200 4.550 4.350 0.000 0.000 0.293 134 T C -2.113 172.613 174.700 0.043 0.000 0.970 134 T CA 0.062 62.182 62.100 0.033 0.000 1.168 134 T CB 0.248 69.129 68.868 0.023 0.000 0.911 134 T HN 0.749 nan 8.240 nan 0.000 0.535 135 P HA 0.193 nan 4.420 nan 0.000 0.269 135 P C 1.207 178.543 177.300 0.061 0.000 1.215 135 P CA -0.463 62.675 63.100 0.063 0.000 0.780 135 P CB 0.588 32.334 31.700 0.077 0.000 0.898 136 I N 1.241 121.846 120.570 0.058 0.000 2.194 136 I HA -0.291 3.879 4.170 0.000 0.000 0.246 136 I C 1.783 177.946 176.117 0.078 0.000 1.093 136 I CA 1.593 62.925 61.300 0.054 0.000 1.355 136 I CB -0.172 37.852 38.000 0.040 0.000 1.046 136 I HN 0.247 nan 8.210 nan 0.000 0.413 137 F N 1.793 121.711 119.950 -0.053 0.000 2.234 137 F HA -0.215 4.312 4.527 0.000 0.000 0.299 137 F C 1.853 177.657 175.800 0.006 0.000 1.087 137 F CA 1.867 59.841 58.000 -0.044 0.000 1.340 137 F CB -0.342 38.603 39.000 -0.092 0.000 1.031 137 F HN 0.164 nan 8.300 nan 0.000 0.500 138 D N -0.332 120.086 120.400 0.031 0.000 2.117 138 D HA -0.179 4.461 4.640 0.000 0.000 0.197 138 D C 1.828 178.077 176.300 -0.084 0.000 0.987 138 D CA 1.598 55.580 54.000 -0.031 0.000 0.829 138 D CB -0.500 40.320 40.800 0.034 0.000 0.961 138 D HN 0.387 nan 8.370 nan 0.000 0.460 139 N N -0.219 118.448 118.700 -0.055 0.000 2.188 139 N HA -0.036 4.705 4.740 0.000 0.000 0.184 139 N C 1.709 177.161 175.510 -0.096 0.000 1.018 139 N CA 0.436 53.454 53.050 -0.053 0.000 0.858 139 N CB 0.079 38.556 38.487 -0.018 0.000 0.989 139 N HN 0.124 nan 8.380 nan 0.000 0.426 140 I N 0.811 121.289 120.570 -0.154 0.000 2.252 140 I HA -0.224 3.946 4.170 0.000 0.000 0.245 140 I C 1.922 177.880 176.117 -0.265 0.000 1.102 140 I CA 0.928 62.111 61.300 -0.196 0.000 1.385 140 I CB -0.181 37.698 38.000 -0.202 0.000 1.064 140 I HN 0.142 nan 8.210 nan 0.000 0.414 141 I N 0.259 120.590 120.570 -0.399 0.000 2.163 141 I HA -0.324 3.847 4.170 0.000 0.000 0.243 141 I C 2.603 178.629 176.117 -0.152 0.000 1.085 141 I CA 1.410 62.523 61.300 -0.312 0.000 1.347 141 I CB -0.341 37.477 38.000 -0.303 0.000 1.044 141 I HN 0.141 nan 8.210 nan 0.000 0.408 142 S N 0.064 115.695 115.700 -0.115 0.000 2.420 142 S HA -0.266 4.205 4.470 0.000 0.000 0.237 142 S C 1.866 176.434 174.600 -0.053 0.000 1.023 142 S CA 1.274 59.435 58.200 -0.064 0.000 0.991 142 S CB -0.327 62.845 63.200 -0.046 0.000 0.792 142 S HN 0.503 nan 8.310 nan 0.000 0.488 143 Q N -0.050 119.712 119.800 -0.063 0.000 2.224 143 Q HA 0.050 4.390 4.340 0.000 0.000 0.203 143 Q C 1.476 177.453 176.000 -0.037 0.000 0.970 143 Q CA 0.545 56.322 55.803 -0.044 0.000 0.865 143 Q CB -0.270 28.441 28.738 -0.045 0.000 0.922 143 Q HN 0.644 nan 8.270 nan 0.000 0.445 144 G N 1.105 109.876 108.800 -0.048 0.000 2.273 144 G HA2 -0.267 3.693 3.960 0.000 0.000 0.280 144 G HA3 -0.267 3.693 3.960 0.000 0.000 0.280 144 G C 0.681 175.568 174.900 -0.022 0.000 1.047 144 G CA 0.501 45.581 45.100 -0.033 0.000 0.869 144 G HN 0.410 nan 8.290 nan 0.000 0.502 145 V N -3.165 116.733 119.914 -0.026 0.000 3.431 145 V HA 0.505 4.626 4.120 0.000 0.000 0.253 145 V C 1.463 177.557 176.094 0.000 0.000 1.184 145 V CA 0.409 62.703 62.300 -0.010 0.000 1.104 145 V CB -0.042 31.775 31.823 -0.009 0.000 0.799 145 V HN 0.351 nan 8.190 nan 0.000 0.462 146 L N 1.289 122.509 121.223 -0.005 0.000 2.380 146 L HA 0.316 4.656 4.340 0.000 0.000 0.273 146 L C 1.636 178.527 176.870 0.034 0.000 1.138 146 L CA -0.091 54.764 54.840 0.024 0.000 0.832 146 L CB 0.862 42.940 42.059 0.031 0.000 1.124 146 L HN 0.116 nan 8.230 nan 0.000 0.454 147 K N 1.357 121.787 120.400 0.050 0.000 2.044 147 K HA -0.107 4.213 4.320 0.000 0.000 0.210 147 K C 0.137 176.768 176.600 0.052 0.000 1.049 147 K CA 1.484 57.799 56.287 0.048 0.000 0.927 147 K CB 0.104 32.637 32.500 0.055 0.000 0.713 147 K HN 0.586 nan 8.250 nan 0.000 0.443 148 E N -0.308 119.938 120.200 0.077 0.000 2.369 148 E HA 0.086 4.436 4.350 0.000 0.000 0.270 148 E C -1.359 175.326 176.600 0.142 0.000 0.909 148 E CA -0.453 55.997 56.400 0.084 0.000 0.775 148 E CB 1.858 31.602 29.700 0.074 0.000 1.270 148 E HN -0.058 nan 8.360 nan 0.000 0.445 149 D N 1.479 121.964 120.400 0.142 0.000 2.977 149 D HA 0.088 4.728 4.640 0.000 0.000 0.241 149 D C -0.790 175.724 176.300 0.356 0.000 1.206 149 D CA 0.285 54.428 54.000 0.239 0.000 0.902 149 D CB -0.023 40.873 40.800 0.161 0.000 1.131 149 D HN 0.168 nan 8.370 nan 0.000 0.447 150 V N -1.657 118.469 119.914 0.354 0.000 3.130 150 V HA 0.855 4.975 4.120 0.000 0.000 0.310 150 V C -1.007 175.175 176.094 0.147 0.000 1.158 150 V CA -1.173 61.202 62.300 0.124 0.000 1.029 150 V CB 1.880 33.684 31.823 -0.032 0.000 1.057 150 V HN 0.010 nan 8.190 nan 0.000 0.436 151 F N -0.190 119.671 119.950 -0.149 0.000 2.601 151 F HA 0.943 5.470 4.527 0.000 0.000 0.309 151 F C -0.535 175.232 175.800 -0.055 0.000 1.089 151 F CA -0.753 57.137 58.000 -0.184 0.000 0.940 151 F CB 1.531 40.252 39.000 -0.465 0.000 1.273 151 F HN 0.551 nan 8.300 nan 0.000 0.450 152 S N 1.587 117.351 115.700 0.107 0.000 2.542 152 S HA 0.763 5.234 4.470 0.000 0.000 0.293 152 S C -1.676 172.865 174.600 -0.099 0.000 1.089 152 S CA -0.540 57.680 58.200 0.033 0.000 0.961 152 S CB 1.540 64.819 63.200 0.130 0.000 1.062 152 S HN 0.492 nan 8.310 nan 0.000 0.483 153 F N 2.123 121.836 119.950 -0.394 0.000 2.493 153 F HA 0.471 4.998 4.527 0.001 0.000 0.329 153 F C -0.640 174.745 175.800 -0.692 0.000 1.126 153 F CA -0.770 56.958 58.000 -0.454 0.000 0.937 153 F CB 1.303 40.030 39.000 -0.455 0.000 1.146 153 F HN 0.593 nan 8.300 nan 0.000 0.442 154 Y N 4.454 124.517 120.300 -0.394 0.000 2.328 154 Y HA 0.564 5.114 4.550 0.000 0.000 0.336 154 Y C -2.003 173.902 175.900 0.008 0.000 0.960 154 Y CA -1.359 56.624 58.100 -0.195 0.000 1.134 154 Y CB 0.683 39.151 38.460 0.013 0.000 1.166 154 Y HN 0.424 nan 8.280 nan 0.000 0.464 155 Y N 5.161 124.997 120.300 -0.774 0.000 2.326 155 Y HA 0.305 4.855 4.550 0.000 0.000 0.331 155 Y C 0.161 175.543 175.900 -0.864 0.000 0.962 155 Y CA -1.604 55.980 58.100 -0.861 0.000 1.167 155 Y CB 1.147 39.014 38.460 -0.988 0.000 1.148 155 Y HN 0.682 nan 8.280 nan 0.000 0.463 156 N N 2.672 121.069 118.700 -0.503 0.000 2.379 156 N HA 0.339 5.079 4.740 0.000 0.000 0.260 156 N C 0.001 175.539 175.510 0.046 0.000 1.254 156 N CA -0.311 52.597 53.050 -0.236 0.000 0.958 156 N CB 0.883 39.350 38.487 -0.033 0.000 1.208 156 N HN 0.600 nan 8.380 nan 0.000 0.532 157 R N -0.155 120.386 120.500 0.069 0.000 2.705 157 R HA 0.299 4.639 4.340 0.000 0.000 0.246 157 R C -0.764 175.579 176.300 0.073 0.000 1.142 157 R CA -0.781 55.374 56.100 0.092 0.000 1.114 157 R CB -0.135 30.206 30.300 0.069 0.000 1.256 157 R HN 0.591 nan 8.270 nan 0.000 0.536 158 D N 0.785 121.227 120.400 0.070 0.000 3.359 158 D HA -0.171 4.469 4.640 0.000 0.000 0.212 158 D C -0.712 175.591 176.300 0.005 0.000 1.160 158 D CA 0.641 54.667 54.000 0.043 0.000 1.008 158 D CB -0.150 40.676 40.800 0.043 0.000 0.809 158 D HN 0.524 nan 8.370 nan 0.000 0.387 159 S N 2.914 118.591 115.700 -0.039 0.000 2.519 159 S HA 0.381 4.852 4.470 0.000 0.000 0.320 159 S C -0.410 174.152 174.600 -0.062 0.000 1.179 159 S CA 0.538 58.687 58.200 -0.085 0.000 1.173 159 S CB -0.658 62.436 63.200 -0.177 0.000 1.224 159 S HN 1.320 nan 8.310 nan 0.000 0.542 160 S N 2.611 118.340 115.700 0.048 0.000 3.155 160 S HA -0.215 4.255 4.470 0.000 0.000 0.857 160 S C -0.571 174.076 174.600 0.078 0.000 1.046 160 S CA -0.303 57.940 58.200 0.071 0.000 1.228 160 S CB -1.602 61.643 63.200 0.076 0.000 0.867 160 S HN 1.533 nan 8.310 nan 0.000 0.250 161 L N 3.967 125.257 121.223 0.111 0.000 2.540 161 L HA 0.553 4.893 4.340 0.000 0.000 0.276 161 L C 1.538 178.475 176.870 0.112 0.000 1.212 161 L CA 1.463 56.374 54.840 0.119 0.000 0.893 161 L CB 0.046 42.208 42.059 0.171 0.000 1.138 161 L HN 1.084 nan 8.230 nan 0.000 0.491 162 G N 3.064 111.899 108.800 0.058 0.000 2.421 162 G HA2 0.395 4.355 3.960 0.000 0.000 0.217 162 G HA3 0.395 4.355 3.960 0.000 0.000 0.217 162 G C 0.564 175.514 174.900 0.083 0.000 1.143 162 G CA 0.588 45.706 45.100 0.029 0.000 0.784 162 G HN 1.206 nan 8.290 nan 0.000 0.541 163 G N -2.011 106.844 108.800 0.091 0.000 2.315 163 G HA2 0.477 4.437 3.960 0.000 0.000 0.294 163 G HA3 0.477 4.437 3.960 0.000 0.000 0.294 163 G C -2.019 172.968 174.900 0.145 0.000 1.300 163 G CA -0.245 44.901 45.100 0.076 0.000 0.843 163 G HN 0.434 nan 8.290 nan 0.000 0.527 164 Q N -0.628 119.259 119.800 0.144 0.000 2.403 164 Q HA 0.492 4.832 4.340 0.000 0.000 0.267 164 Q C -1.700 174.223 176.000 -0.128 0.000 0.991 164 Q CA -0.833 54.997 55.803 0.045 0.000 0.906 164 Q CB 1.958 30.771 28.738 0.125 0.000 1.422 164 Q HN 0.545 nan 8.270 nan 0.000 0.400 165 I N 3.006 123.386 120.570 -0.317 0.000 2.412 165 I HA 0.446 4.616 4.170 0.000 0.000 0.296 165 I C -0.208 175.742 176.117 -0.279 0.000 0.987 165 I CA -0.889 60.076 61.300 -0.559 0.000 1.180 165 I CB 1.440 38.850 38.000 -0.983 0.000 1.340 165 I HN 0.364 nan 8.210 nan 0.000 0.455 166 V N 6.772 126.596 119.914 -0.151 0.000 2.384 166 V HA 0.417 4.537 4.120 0.000 0.000 0.287 166 V C 0.140 176.247 176.094 0.022 0.000 1.020 166 V CA -0.642 61.655 62.300 -0.005 0.000 0.850 166 V CB 1.865 33.762 31.823 0.124 0.000 0.987 166 V HN 0.432 nan 8.190 nan 0.000 0.436 167 L N 4.564 125.812 121.223 0.041 0.000 2.276 167 L HA 0.658 4.998 4.340 0.000 0.000 0.286 167 L C 1.244 178.235 176.870 0.202 0.000 1.061 167 L CA 0.223 55.165 54.840 0.169 0.000 0.807 167 L CB 1.071 43.225 42.059 0.159 0.000 1.177 167 L HN 0.939 nan 8.230 nan 0.000 0.429 168 G N 2.080 111.052 108.800 0.287 0.000 2.157 168 G HA2 -0.047 3.914 3.960 0.000 0.000 0.239 168 G HA3 -0.047 3.914 3.960 0.000 0.000 0.239 168 G C 0.247 175.237 174.900 0.150 0.000 0.982 168 G CA -0.060 45.168 45.100 0.213 0.000 0.650 168 G HN 1.222 nan 8.290 nan 0.000 0.527 169 G N -1.859 107.028 108.800 0.145 0.000 2.392 169 G HA2 0.697 4.657 3.960 0.000 0.000 0.260 169 G HA3 0.697 4.657 3.960 0.000 0.000 0.260 169 G C -0.899 174.099 174.900 0.164 0.000 1.226 169 G CA 0.731 45.908 45.100 0.128 0.000 0.913 169 G HN 1.233 nan 8.290 nan 0.000 0.483 170 S N -0.523 115.316 115.700 0.232 0.000 2.595 170 S HA 0.629 5.099 4.470 0.000 0.000 0.281 170 S C -1.957 172.861 174.600 0.363 0.000 1.117 170 S CA -0.505 57.933 58.200 0.397 0.000 0.873 170 S CB 2.141 65.634 63.200 0.487 0.000 1.108 170 S HN 0.670 nan 8.310 nan 0.000 0.477 171 D N 1.398 122.042 120.400 0.407 0.000 2.460 171 D HA 0.436 5.076 4.640 0.000 0.000 0.232 171 D C -1.943 174.298 176.300 -0.098 0.000 1.079 171 D CA -2.261 51.844 54.000 0.176 0.000 0.864 171 D CB 1.495 42.432 40.800 0.228 0.000 1.048 171 D HN 0.007 nan 8.370 nan 0.000 0.523 172 P HA -0.130 nan 4.420 nan 0.000 0.221 172 P C 1.243 178.105 177.300 -0.729 0.000 1.145 172 P CA 0.764 63.374 63.100 -0.817 0.000 0.795 172 P CB 0.365 31.794 31.700 -0.452 0.000 0.775 173 Q N -1.392 118.093 119.800 -0.525 0.000 2.291 173 Q HA -0.152 4.189 4.340 0.000 0.000 0.206 173 Q C 1.149 176.704 176.000 -0.742 0.000 0.976 173 Q CA 1.248 56.691 55.803 -0.599 0.000 0.875 173 Q CB -0.495 27.858 28.738 -0.640 0.000 0.927 173 Q HN 0.556 nan 8.270 nan 0.000 0.450 174 H N -1.551 117.271 119.070 -0.414 0.000 2.594 174 H HA 0.136 4.693 4.556 0.000 0.000 0.279 174 H C -0.223 174.963 175.328 -0.237 0.000 1.042 174 H CA -0.022 55.776 56.048 -0.416 0.000 1.177 174 H CB 0.273 29.702 29.762 -0.555 0.000 1.524 174 H HN 0.185 nan 8.280 nan 0.000 0.537 175 Y N -0.431 119.654 120.300 -0.359 0.000 2.615 175 Y HA 0.550 5.100 4.550 0.001 0.000 0.341 175 Y C -0.895 174.848 175.900 -0.262 0.000 1.089 175 Y CA -1.465 56.439 58.100 -0.326 0.000 1.049 175 Y CB 1.312 39.419 38.460 -0.589 0.000 1.296 175 Y HN -0.023 nan 8.280 nan 0.000 0.470 176 E N 1.238 121.416 120.200 -0.037 0.000 2.312 176 E HA 0.688 5.039 4.350 0.000 0.000 0.267 176 E C 0.103 176.701 176.600 -0.003 0.000 0.894 176 E CA -0.947 55.402 56.400 -0.085 0.000 0.773 176 E CB 2.255 31.909 29.700 -0.077 0.000 1.241 176 E HN 1.465 nan 8.360 nan 0.000 0.432 177 G N 2.019 110.801 108.800 -0.029 0.000 2.593 177 G HA2 -0.233 3.727 3.960 0.000 0.000 0.237 177 G HA3 -0.233 3.727 3.960 0.000 0.000 0.237 177 G C -0.837 174.072 174.900 0.015 0.000 1.312 177 G CA -0.222 44.876 45.100 -0.004 0.000 0.896 177 G HN 0.680 nan 8.290 nan 0.000 0.574 178 N N -0.592 118.109 118.700 0.002 0.000 2.404 178 N HA 0.643 5.384 4.740 0.000 0.000 0.297 178 N C -0.582 174.873 175.510 -0.091 0.000 1.163 178 N CA -0.541 52.510 53.050 0.002 0.000 0.864 178 N CB 1.145 39.684 38.487 0.088 0.000 1.247 178 N HN 0.291 nan 8.380 nan 0.000 0.510 179 F N 0.511 120.421 119.950 -0.066 0.000 2.471 179 F HA 0.083 4.610 4.527 0.000 0.000 0.353 179 F C 1.034 176.694 175.800 -0.233 0.000 1.113 179 F CA 0.201 58.026 58.000 -0.292 0.000 1.262 179 F CB 0.298 38.920 39.000 -0.631 0.000 1.146 179 F HN 0.433 nan 8.300 nan 0.000 0.578 180 H N 2.681 121.692 119.070 -0.098 0.000 2.489 180 H HA 0.453 5.010 4.556 0.000 0.000 0.343 180 H C -1.581 173.638 175.328 -0.182 0.000 1.086 180 H CA -0.742 55.294 56.048 -0.020 0.000 1.198 180 H CB 0.687 30.523 29.762 0.124 0.000 1.490 180 H HN 0.472 nan 8.280 nan 0.000 0.504 181 Y N 3.886 123.850 120.300 -0.560 0.000 2.457 181 Y HA 0.475 5.026 4.550 0.000 0.000 0.333 181 Y C -0.432 175.224 175.900 -0.407 0.000 1.119 181 Y CA -0.967 56.891 58.100 -0.404 0.000 1.143 181 Y CB 1.352 39.638 38.460 -0.290 0.000 1.230 181 Y HN 0.477 nan 8.280 nan 0.000 0.469 182 I N 1.747 122.270 120.570 -0.079 0.000 2.478 182 I HA 0.263 4.433 4.170 0.000 0.000 0.287 182 I C -0.841 175.267 176.117 -0.015 0.000 1.042 182 I CA -0.558 60.726 61.300 -0.027 0.000 1.067 182 I CB 1.557 39.570 38.000 0.022 0.000 1.233 182 I HN 0.573 nan 8.210 nan 0.000 0.431 183 N N 5.492 124.189 118.700 -0.005 0.000 2.508 183 N HA 0.407 5.147 4.740 0.000 0.000 0.264 183 N C -0.720 174.795 175.510 0.008 0.000 1.216 183 N CA -0.610 52.439 53.050 -0.003 0.000 0.943 183 N CB 0.709 39.187 38.487 -0.015 0.000 1.113 183 N HN 0.398 nan 8.380 nan 0.000 0.447 184 L N 2.528 123.758 121.223 0.012 0.000 2.461 184 L HA 0.037 4.377 4.340 0.000 0.000 0.272 184 L C 1.628 178.477 176.870 -0.034 0.000 1.197 184 L CA -0.480 54.360 54.840 -0.000 0.000 0.836 184 L CB 0.427 42.459 42.059 -0.046 0.000 1.105 184 L HN 0.616 nan 8.230 nan 0.000 0.477 185 I N 1.050 121.601 120.570 -0.032 0.000 2.208 185 I HA -0.181 3.989 4.170 0.000 0.000 0.245 185 I C 0.983 177.057 176.117 -0.072 0.000 1.097 185 I CA 1.727 63.004 61.300 -0.038 0.000 1.363 185 I CB -0.753 37.232 38.000 -0.025 0.000 1.051 185 I HN 0.767 nan 8.210 nan 0.000 0.413 186 K N -1.316 119.012 120.400 -0.119 0.000 2.575 186 K HA 0.311 4.632 4.320 0.000 0.000 0.279 186 K C -0.428 175.987 176.600 -0.309 0.000 0.969 186 K CA -0.683 55.501 56.287 -0.171 0.000 0.868 186 K CB 1.647 34.058 32.500 -0.147 0.000 1.457 186 K HN -0.244 nan 8.250 nan 0.000 0.426 187 T N -0.647 113.687 114.554 -0.366 0.000 2.856 187 T HA 0.404 4.754 4.350 0.000 0.000 0.306 187 T C 1.135 175.350 174.700 -0.808 0.000 1.062 187 T CA 1.746 63.451 62.100 -0.657 0.000 1.083 187 T CB 0.042 68.657 68.868 -0.421 0.000 0.984 187 T HN 1.085 nan 8.240 nan 0.000 0.542 188 G N 0.913 108.792 108.800 -1.535 0.000 2.232 188 G HA2 -0.139 3.822 3.960 0.000 0.000 0.226 188 G HA3 -0.139 3.822 3.960 0.000 0.000 0.226 188 G C 0.093 174.628 174.900 -0.608 0.000 0.996 188 G CA 0.111 44.675 45.100 -0.893 0.000 0.626 188 G HN 1.300 nan 8.290 nan 0.000 0.509 189 V N 0.164 119.655 119.914 -0.704 0.000 2.817 189 V HA 0.646 4.766 4.120 0.000 0.000 0.303 189 V C -1.036 175.012 176.094 -0.076 0.000 1.151 189 V CA -1.079 61.112 62.300 -0.181 0.000 0.929 189 V CB 1.200 32.984 31.823 -0.066 0.000 1.030 189 V HN 0.405 nan 8.190 nan 0.000 0.427 190 W N 5.456 126.920 121.300 0.274 0.000 1.371 190 W HA 0.462 5.122 4.660 0.001 0.000 0.482 190 W C 0.490 177.092 176.519 0.139 0.000 0.640 190 W CA -0.015 57.488 57.345 0.264 0.000 2.164 190 W CB 0.158 29.792 29.460 0.290 0.000 1.613 190 W HN 0.572 nan 8.180 nan 0.000 0.212 191 Q N 2.768 122.711 119.800 0.239 0.000 2.356 191 Q HA 0.602 4.943 4.340 0.000 0.000 0.270 191 Q C -0.504 175.550 176.000 0.090 0.000 1.058 191 Q CA -0.804 55.084 55.803 0.141 0.000 0.802 191 Q CB 1.829 30.620 28.738 0.088 0.000 1.303 191 Q HN 0.451 nan 8.270 nan 0.000 0.444 192 I N -0.786 119.827 120.570 0.070 0.000 3.002 192 I HA 0.587 4.757 4.170 0.000 0.000 0.310 192 I C -0.849 175.282 176.117 0.023 0.000 1.087 192 I CA -1.290 60.034 61.300 0.039 0.000 1.017 192 I CB 2.008 40.029 38.000 0.034 0.000 1.226 192 I HN 0.482 nan 8.210 nan 0.000 0.443 193 Q N 2.906 122.713 119.800 0.011 0.000 2.288 193 Q HA 0.455 4.796 4.340 0.000 0.000 0.254 193 Q C -0.992 174.999 176.000 -0.014 0.000 0.932 193 Q CA 0.070 55.876 55.803 0.005 0.000 0.902 193 Q CB 1.252 29.989 28.738 -0.001 0.000 1.203 193 Q HN 0.753 nan 8.270 nan 0.000 0.415 194 M N 3.865 123.454 119.600 -0.017 0.000 2.294 194 M HA 0.365 4.845 4.480 0.000 0.000 0.335 194 M C -0.584 175.697 176.300 -0.031 0.000 1.079 194 M CA -0.088 55.184 55.300 -0.046 0.000 0.982 194 M CB 1.126 33.666 32.600 -0.099 0.000 1.651 194 M HN 0.636 nan 8.290 nan 0.000 0.437 195 K N 2.750 123.132 120.400 -0.030 0.000 2.397 195 K HA 0.458 4.779 4.320 0.000 0.000 0.202 195 K C -0.150 176.504 176.600 0.091 0.000 1.022 195 K CA -0.118 56.181 56.287 0.020 0.000 1.141 195 K CB 0.861 33.343 32.500 -0.031 0.000 0.857 195 K HN 0.891 nan 8.250 nan 0.000 0.514 196 G N 0.117 108.941 108.800 0.039 0.000 2.352 196 G HA2 0.123 4.084 3.960 0.000 0.000 0.303 196 G HA3 0.123 4.084 3.960 0.000 0.000 0.303 196 G C -1.790 173.035 174.900 -0.125 0.000 1.593 196 G CA -0.947 44.144 45.100 -0.014 0.000 0.963 196 G HN -0.108 nan 8.290 nan 0.000 0.685 197 V N 1.234 121.016 119.914 -0.219 0.000 2.407 197 V HA 0.661 4.781 4.120 0.000 0.000 0.291 197 V C 0.244 176.166 176.094 -0.288 0.000 1.018 197 V CA -0.675 61.383 62.300 -0.403 0.000 0.842 197 V CB 1.465 32.923 31.823 -0.609 0.000 0.996 197 V HN 0.839 nan 8.190 nan 0.000 0.426 198 S N 3.668 119.184 115.700 -0.308 0.000 2.489 198 S HA 0.638 5.108 4.470 0.000 0.000 0.291 198 S C -0.251 174.222 174.600 -0.212 0.000 1.151 198 S CA -0.569 57.505 58.200 -0.210 0.000 1.082 198 S CB 1.873 64.970 63.200 -0.172 0.000 1.019 198 S HN 0.450 nan 8.310 nan 0.000 0.492 199 V N 3.431 123.261 119.914 -0.140 0.000 2.293 199 V HA 0.686 4.806 4.120 0.000 0.000 0.275 199 V C 0.895 176.951 176.094 -0.065 0.000 1.021 199 V CA 0.417 62.653 62.300 -0.106 0.000 0.815 199 V CB -0.098 31.674 31.823 -0.086 0.000 1.025 199 V HN 1.250 nan 8.190 nan 0.000 0.448 200 G N 5.161 113.932 108.800 -0.049 0.000 2.509 200 G HA2 -0.275 3.685 3.960 0.000 0.000 0.259 200 G HA3 -0.275 3.685 3.960 0.000 0.000 0.259 200 G C 0.971 175.841 174.900 -0.050 0.000 1.169 200 G CA 0.519 45.600 45.100 -0.033 0.000 0.953 200 G HN 1.346 nan 8.290 nan 0.000 0.563 201 S N -0.414 115.259 115.700 -0.046 0.000 2.558 201 S HA 0.439 4.910 4.470 0.000 0.000 0.217 201 S C 1.075 175.637 174.600 -0.063 0.000 0.975 201 S CA 1.158 59.325 58.200 -0.055 0.000 0.912 201 S CB -0.075 63.099 63.200 -0.044 0.000 0.776 201 S HN 2.103 nan 8.310 nan 0.000 0.526 202 S N 1.420 117.085 115.700 -0.059 0.000 2.462 202 S HA 0.465 4.935 4.470 0.000 0.000 0.294 202 S C -0.300 174.258 174.600 -0.069 0.000 1.144 202 S CA -0.629 57.537 58.200 -0.056 0.000 1.088 202 S CB 1.070 64.246 63.200 -0.040 0.000 1.009 202 S HN 0.135 nan 8.310 nan 0.000 0.484 203 T N 4.848 119.361 114.554 -0.069 0.000 3.182 203 T HA 0.187 4.537 4.350 0.000 0.000 0.274 203 T C 1.211 175.883 174.700 -0.047 0.000 0.997 203 T CA -0.257 61.800 62.100 -0.072 0.000 1.082 203 T CB -0.602 68.226 68.868 -0.067 0.000 1.005 203 T HN 0.579 nan 8.240 nan 0.000 0.688 204 L N 2.173 123.367 121.223 -0.048 0.000 2.240 204 L HA 0.246 4.586 4.340 0.000 0.000 0.211 204 L C 0.625 177.496 176.870 0.002 0.000 1.106 204 L CA 0.925 55.751 54.840 -0.022 0.000 0.793 204 L CB -0.185 41.860 42.059 -0.024 0.000 0.927 204 L HN 0.437 nan 8.230 nan 0.000 0.446 205 L N -2.291 118.931 121.223 -0.002 0.000 2.333 205 L HA 0.284 4.625 4.340 0.000 0.000 0.263 205 L C 0.631 177.524 176.870 0.038 0.000 1.014 205 L CA -0.814 54.061 54.840 0.058 0.000 0.820 205 L CB 2.274 44.422 42.059 0.148 0.000 1.352 205 L HN -0.079 nan 8.230 nan 0.000 0.421 206 c N 1.439 120.103 118.600 0.107 0.000 4.331 206 c HA -0.134 4.437 4.570 0.000 0.000 0.293 206 c C 0.967 175.083 174.090 0.044 0.000 1.436 206 c CA 0.547 56.930 56.329 0.089 0.000 1.993 206 c CB -2.188 40.335 42.510 0.021 0.000 1.266 206 c HN 0.880 nan 8.230 nan 0.000 0.795 207 E N 0.509 120.732 120.200 0.038 0.000 2.360 207 E HA 0.327 4.677 4.350 0.000 0.000 0.269 207 E C 0.650 177.273 176.600 0.039 0.000 1.022 207 E CA 0.732 57.150 56.400 0.031 0.000 0.887 207 E CB 0.469 30.181 29.700 0.020 0.000 0.990 207 E HN 0.617 nan 8.360 nan 0.000 0.426 208 D N 1.109 121.531 120.400 0.037 0.000 2.954 208 D HA -0.107 4.533 4.640 0.000 0.000 0.200 208 D C 0.602 176.926 176.300 0.040 0.000 1.022 208 D CA 1.391 55.413 54.000 0.036 0.000 1.003 208 D CB -1.656 39.165 40.800 0.035 0.000 1.073 208 D HN 1.057 nan 8.370 nan 0.000 0.438 209 G N -0.351 108.475 108.800 0.043 0.000 2.755 209 G HA2 0.129 4.090 3.960 0.000 0.000 0.686 209 G HA3 0.129 4.090 3.960 0.000 0.000 0.686 209 G C 0.269 175.208 174.900 0.065 0.000 1.427 209 G CA 0.196 45.321 45.100 0.041 0.000 0.873 209 G HN 1.405 nan 8.290 nan 0.000 0.580 210 c N -0.378 118.264 118.600 0.069 0.000 3.314 210 c HA 0.863 5.433 4.570 0.000 0.000 0.344 210 c C -0.196 173.959 174.090 0.108 0.000 1.461 210 c CA -1.326 55.077 56.329 0.123 0.000 1.249 210 c CB 0.818 43.467 42.510 0.232 0.000 1.632 210 c HN 1.195 nan 8.230 nan 0.000 0.452 211 L N 1.586 122.906 121.223 0.161 0.000 2.334 211 L HA 0.765 5.105 4.340 0.000 0.000 0.275 211 L C 0.315 177.288 176.870 0.172 0.000 1.036 211 L CA -0.413 54.504 54.840 0.129 0.000 0.807 211 L CB 1.558 43.683 42.059 0.110 0.000 1.231 211 L HN 1.061 nan 8.230 nan 0.000 0.438 212 A N 3.009 125.888 122.820 0.098 0.000 2.375 212 A HA 0.596 4.916 4.320 0.000 0.000 0.291 212 A C -1.165 176.461 177.584 0.071 0.000 1.160 212 A CA -0.444 51.638 52.037 0.075 0.000 0.747 212 A CB 1.103 20.069 19.000 -0.058 0.000 1.170 212 A HN 0.536 nan 8.150 nan 0.000 0.458 213 L N 3.740 125.024 121.223 0.103 0.000 2.313 213 L HA 0.488 4.828 4.340 0.000 0.000 0.282 213 L C -0.404 176.522 176.870 0.093 0.000 1.092 213 L CA 0.147 55.060 54.840 0.123 0.000 0.831 213 L CB 1.306 43.443 42.059 0.131 0.000 1.159 213 L HN 0.411 nan 8.230 nan 0.000 0.442 214 V N 4.942 124.943 119.914 0.145 0.000 2.322 214 V HA 0.256 4.376 4.120 0.000 0.000 0.258 214 V C -0.343 175.836 176.094 0.141 0.000 1.074 214 V CA -0.426 61.952 62.300 0.130 0.000 0.909 214 V CB 0.551 32.473 31.823 0.165 0.000 1.090 214 V HN 0.680 nan 8.190 nan 0.000 0.486 215 D N 3.424 123.860 120.400 0.060 0.000 2.461 215 D HA 0.208 4.848 4.640 0.000 0.000 0.240 215 D C 1.377 177.649 176.300 -0.046 0.000 1.094 215 D CA -0.125 53.883 54.000 0.014 0.000 0.868 215 D CB 1.904 42.741 40.800 0.061 0.000 1.062 215 D HN 0.580 nan 8.370 nan 0.000 0.530 216 T N -0.243 114.186 114.554 -0.209 0.000 3.035 216 T HA 0.010 4.360 4.350 0.000 0.000 0.268 216 T C 1.679 176.386 174.700 0.011 0.000 1.109 216 T CA 0.731 62.673 62.100 -0.264 0.000 1.119 216 T CB 0.075 68.377 68.868 -0.944 0.000 0.900 216 T HN 0.291 nan 8.240 nan 0.000 0.503 217 G N 0.617 109.402 108.800 -0.026 0.000 2.985 217 G HA2 0.512 4.472 3.960 0.000 0.000 0.209 217 G HA3 0.512 4.472 3.960 0.000 0.000 0.209 217 G C 0.460 175.359 174.900 -0.002 0.000 1.165 217 G CA 0.046 45.133 45.100 -0.023 0.000 0.776 217 G HN 0.821 nan 8.290 nan 0.000 0.541 218 A N 0.052 122.890 122.820 0.030 0.000 2.301 218 A HA 0.648 4.968 4.320 0.000 0.000 0.312 218 A C 1.320 178.901 177.584 -0.006 0.000 1.182 218 A CA -0.117 51.935 52.037 0.025 0.000 0.826 218 A CB 1.178 20.217 19.000 0.064 0.000 1.134 218 A HN 0.084 nan 8.150 nan 0.000 0.501 219 S N 0.655 116.256 115.700 -0.165 0.000 2.387 219 S HA 0.032 4.502 4.470 0.000 0.000 0.226 219 S C 0.121 174.484 174.600 -0.395 0.000 1.026 219 S CA 1.347 59.305 58.200 -0.404 0.000 0.972 219 S CB -0.348 62.313 63.200 -0.898 0.000 0.814 219 S HN 0.709 nan 8.310 nan 0.000 0.477 220 Y N -0.492 119.910 120.300 0.169 0.000 2.753 220 Y HA 0.587 5.137 4.550 0.000 0.000 0.324 220 Y C 0.022 176.038 175.900 0.192 0.000 1.147 220 Y CA -1.685 56.541 58.100 0.210 0.000 1.173 220 Y CB 0.335 38.951 38.460 0.260 0.000 1.361 220 Y HN -0.119 nan 8.280 nan 0.000 0.545 221 I N 1.843 122.660 120.570 0.412 0.000 2.371 221 I HA 0.309 4.479 4.170 0.000 0.000 0.290 221 I C -0.240 176.085 176.117 0.347 0.000 1.028 221 I CA -0.026 61.461 61.300 0.312 0.000 1.345 221 I CB 0.677 38.855 38.000 0.297 0.000 1.407 221 I HN 0.628 nan 8.210 nan 0.000 0.501 222 S N 4.432 120.301 115.700 0.282 0.000 2.568 222 S HA 0.924 5.394 4.470 0.000 0.000 0.293 222 S C -0.416 174.171 174.600 -0.022 0.000 1.089 222 S CA -0.667 57.634 58.200 0.168 0.000 0.945 222 S CB 2.207 65.499 63.200 0.153 0.000 1.077 222 S HN 0.757 nan 8.310 nan 0.000 0.485 223 G N 0.647 109.216 108.800 -0.385 0.000 2.949 223 G HA2 0.646 4.606 3.960 0.000 0.000 0.285 223 G HA3 0.646 4.606 3.960 0.000 0.000 0.285 223 G C -0.396 174.168 174.900 -0.560 0.000 1.395 223 G CA -0.498 43.967 45.100 -1.058 0.000 0.901 223 G HN 1.335 nan 8.290 nan 0.000 0.519 224 S N -1.006 114.360 115.700 -0.557 0.000 2.584 224 S HA 0.205 4.675 4.470 0.000 0.000 0.270 224 S C 1.472 175.960 174.600 -0.187 0.000 1.346 224 S CA 0.715 58.758 58.200 -0.261 0.000 1.018 224 S CB 1.024 64.108 63.200 -0.193 0.000 0.899 224 S HN 0.557 nan 8.310 nan 0.000 0.542 225 T N 2.111 116.615 114.554 -0.084 0.000 2.685 225 T HA -0.189 4.161 4.350 0.000 0.000 0.268 225 T C 2.094 176.774 174.700 -0.034 0.000 1.034 225 T CA 1.999 64.082 62.100 -0.029 0.000 1.149 225 T CB -0.761 68.110 68.868 0.005 0.000 0.860 225 T HN 0.778 nan 8.240 nan 0.000 0.449 226 S N 0.547 116.221 115.700 -0.043 0.000 2.356 226 S HA -0.136 4.334 4.470 0.000 0.000 0.223 226 S C 2.377 176.951 174.600 -0.042 0.000 1.032 226 S CA 1.799 59.983 58.200 -0.028 0.000 1.005 226 S CB -0.538 62.652 63.200 -0.017 0.000 0.867 226 S HN 0.456 nan 8.310 nan 0.000 0.449 227 S N 1.510 117.155 115.700 -0.091 0.000 2.356 227 S HA -0.030 4.441 4.470 0.000 0.000 0.223 227 S C 1.829 176.376 174.600 -0.089 0.000 1.032 227 S CA 1.372 59.526 58.200 -0.077 0.000 1.005 227 S CB -0.419 62.646 63.200 -0.224 0.000 0.867 227 S HN 0.464 nan 8.310 nan 0.000 0.449 228 I N 2.442 122.909 120.570 -0.172 0.000 2.226 228 I HA -0.166 4.004 4.170 0.000 0.000 0.245 228 I C 2.666 178.668 176.117 -0.192 0.000 1.100 228 I CA 1.357 62.552 61.300 -0.175 0.000 1.374 228 I CB -1.644 36.260 38.000 -0.160 0.000 1.057 228 I HN 0.547 nan 8.210 nan 0.000 0.413 229 E N 1.398 121.548 120.200 -0.083 0.000 2.110 229 E HA -0.238 4.112 4.350 0.000 0.000 0.193 229 E C 1.986 178.557 176.600 -0.050 0.000 0.988 229 E CA 1.162 57.542 56.400 -0.032 0.000 0.804 229 E CB -0.320 29.417 29.700 0.061 0.000 0.745 229 E HN 0.447 nan 8.360 nan 0.000 0.458 230 K N 0.318 120.696 120.400 -0.036 0.000 2.057 230 K HA -0.082 4.238 4.320 0.000 0.000 0.206 230 K C 2.262 178.839 176.600 -0.038 0.000 1.050 230 K CA 1.043 57.319 56.287 -0.019 0.000 0.935 230 K CB -0.207 32.298 32.500 0.008 0.000 0.715 230 K HN 0.079 nan 8.250 nan 0.000 0.439 231 L N 1.095 122.287 121.223 -0.051 0.000 2.012 231 L HA -0.195 4.146 4.340 0.000 0.000 0.210 231 L C 2.146 178.939 176.870 -0.127 0.000 1.073 231 L CA 1.695 56.497 54.840 -0.064 0.000 0.748 231 L CB -0.228 41.813 42.059 -0.029 0.000 0.891 231 L HN 0.173 nan 8.230 nan 0.000 0.431 232 M N -1.014 118.449 119.600 -0.229 0.000 2.175 232 M HA -0.166 4.315 4.480 0.000 0.000 0.264 232 M C 2.170 178.408 176.300 -0.104 0.000 1.063 232 M CA 1.381 56.517 55.300 -0.274 0.000 1.119 232 M CB -1.138 31.038 32.600 -0.706 0.000 1.377 232 M HN 0.355 nan 8.290 nan 0.000 0.415 233 E N 0.606 120.769 120.200 -0.063 0.000 2.070 233 E HA -0.187 4.163 4.350 0.000 0.000 0.197 233 E C 2.063 178.656 176.600 -0.011 0.000 1.004 233 E CA 1.661 58.054 56.400 -0.012 0.000 0.805 233 E CB -0.126 29.571 29.700 -0.005 0.000 0.744 233 E HN 0.522 nan 8.360 nan 0.000 0.451 234 A N 0.576 123.382 122.820 -0.024 0.000 1.972 234 A HA -0.129 4.192 4.320 0.000 0.000 0.219 234 A C 2.079 179.658 177.584 -0.008 0.000 1.169 234 A CA 1.007 53.034 52.037 -0.017 0.000 0.635 234 A CB -0.396 18.588 19.000 -0.027 0.000 0.810 234 A HN 0.156 nan 8.150 nan 0.000 0.446 235 L N -1.698 119.518 121.223 -0.011 0.000 2.341 235 L HA 0.166 4.506 4.340 0.000 0.000 0.214 235 L C 1.735 178.627 176.870 0.036 0.000 1.115 235 L CA 0.604 55.457 54.840 0.022 0.000 0.820 235 L CB -0.293 41.784 42.059 0.029 0.000 0.944 235 L HN 0.570 nan 8.230 nan 0.000 0.452 236 G N 0.358 109.174 108.800 0.026 0.000 2.137 236 G HA2 -0.238 3.722 3.960 0.000 0.000 0.237 236 G HA3 -0.238 3.722 3.960 0.000 0.000 0.237 236 G C 0.277 175.212 174.900 0.058 0.000 1.002 236 G CA 0.037 45.160 45.100 0.038 0.000 0.702 236 G HN 0.494 nan 8.290 nan 0.000 0.515 237 A N -0.311 122.549 122.820 0.066 0.000 2.354 237 A HA 0.747 5.067 4.320 0.000 0.000 0.269 237 A C 0.428 178.126 177.584 0.190 0.000 1.109 237 A CA 0.136 52.244 52.037 0.119 0.000 0.800 237 A CB 0.651 19.715 19.000 0.107 0.000 1.045 237 A HN 0.407 nan 8.150 nan 0.000 0.489 238 K N 1.041 121.557 120.400 0.193 0.000 2.259 238 K HA 0.360 4.681 4.320 0.000 0.000 0.249 238 K C -0.567 176.092 176.600 0.099 0.000 0.942 238 K CA -0.661 55.721 56.287 0.158 0.000 0.816 238 K CB 2.173 34.714 32.500 0.069 0.000 1.155 238 K HN 0.661 nan 8.250 nan 0.000 0.428 239 K N 3.808 124.152 120.400 -0.093 0.000 2.285 239 K HA 0.090 4.411 4.320 0.000 0.000 0.286 239 K C -0.042 176.436 176.600 -0.203 0.000 1.072 239 K CA -0.396 55.639 56.287 -0.420 0.000 0.913 239 K CB 0.513 32.595 32.500 -0.696 0.000 1.067 239 K HN 0.548 nan 8.250 nan 0.000 0.479 243 F N 0.142 120.045 119.950 -0.080 0.000 2.490 243 F HA 0.285 4.812 4.527 0.001 0.000 0.280 243 F C 0.477 176.212 175.800 -0.108 0.000 1.030 243 F CA -0.129 57.834 58.000 -0.063 0.000 1.367 243 F CB 0.291 39.285 39.000 -0.011 0.000 1.131 243 F HN -0.072 nan 8.300 nan 0.000 0.632 244 D N -2.104 118.338 120.400 0.071 0.000 2.414 244 D HA 0.264 4.904 4.640 0.000 0.000 0.241 244 D C -1.314 174.873 176.300 -0.188 0.000 1.008 244 D CA -0.440 53.521 54.000 -0.065 0.000 1.001 244 D CB 0.916 41.746 40.800 0.051 0.000 1.277 244 D HN -0.162 nan 8.370 nan 0.000 0.538 245 Y N 0.035 120.270 120.300 -0.108 0.000 2.316 245 Y HA 0.425 4.976 4.550 0.000 0.000 0.331 245 Y C 0.399 176.293 175.900 -0.010 0.000 1.083 245 Y CA -0.459 57.605 58.100 -0.059 0.000 1.206 245 Y CB 0.920 39.333 38.460 -0.079 0.000 1.195 245 Y HN 0.053 nan 8.280 nan 0.000 0.497 246 V N 1.560 121.577 119.914 0.171 0.000 3.040 246 V HA 0.875 4.996 4.120 0.000 0.000 0.312 246 V C -1.271 174.896 176.094 0.121 0.000 1.115 246 V CA -0.973 61.404 62.300 0.128 0.000 0.998 246 V CB 1.676 33.551 31.823 0.086 0.000 1.042 246 V HN 0.502 nan 8.190 nan 0.000 0.433 247 V N 0.930 120.906 119.914 0.102 0.000 2.962 247 V HA 0.537 4.657 4.120 0.000 0.000 0.313 247 V C -0.174 175.957 176.094 0.062 0.000 1.099 247 V CA -0.939 61.410 62.300 0.081 0.000 0.971 247 V CB 2.347 34.220 31.823 0.083 0.000 1.028 247 V HN 1.030 nan 8.190 nan 0.000 0.430 248 K N 2.386 122.815 120.400 0.048 0.000 2.412 248 K HA 0.109 4.429 4.320 0.000 0.000 0.281 248 K C 1.024 177.645 176.600 0.035 0.000 1.027 248 K CA -0.048 56.262 56.287 0.038 0.000 0.989 248 K CB 0.584 33.102 32.500 0.030 0.000 0.935 248 K HN 0.879 nan 8.250 nan 0.000 0.475 249 c N 2.440 121.060 118.600 0.034 0.000 2.401 249 c HA -0.172 4.398 4.570 0.000 0.000 0.276 249 c C 2.404 176.505 174.090 0.018 0.000 1.233 249 c CA 1.201 57.548 56.329 0.030 0.000 1.753 249 c CB -1.072 41.457 42.510 0.032 0.000 2.029 249 c HN 0.923 nan 8.230 nan 0.000 0.478 250 N N 1.582 120.291 118.700 0.016 0.000 2.223 250 N HA -0.184 4.556 4.740 0.000 0.000 0.185 250 N C 1.173 176.687 175.510 0.006 0.000 1.016 250 N CA 1.564 54.619 53.050 0.009 0.000 0.863 250 N CB -0.743 37.750 38.487 0.010 0.000 0.983 250 N HN 0.649 nan 8.380 nan 0.000 0.429 251 E N 0.000 120.207 120.200 0.011 0.000 2.435 251 E HA 0.063 4.413 4.350 0.000 0.000 0.195 251 E C 1.921 178.524 176.600 0.004 0.000 1.029 251 E CA 0.323 56.730 56.400 0.011 0.000 0.865 251 E CB -0.175 29.538 29.700 0.020 0.000 0.833 251 E HN 0.551 nan 8.360 nan 0.000 0.510 252 G N 2.755 111.553 108.800 -0.003 0.000 2.553 252 G HA2 -0.248 3.712 3.960 0.000 0.000 0.218 252 G HA3 -0.248 3.712 3.960 0.000 0.000 0.218 252 G C -0.809 174.055 174.900 -0.061 0.000 1.195 252 G CA 0.669 45.749 45.100 -0.033 0.000 0.779 252 G HN 0.256 nan 8.290 nan 0.000 0.577 253 P HA -0.008 nan 4.420 nan 0.000 0.228 253 P C 1.880 179.162 177.300 -0.030 0.000 1.151 253 P CA 1.804 64.876 63.100 -0.046 0.000 0.770 253 P CB -0.120 31.561 31.700 -0.031 0.000 0.786 254 T N -4.675 109.870 114.554 -0.015 0.000 3.057 254 T HA 0.095 4.445 4.350 0.000 0.000 0.254 254 T C 0.698 175.405 174.700 0.011 0.000 1.094 254 T CA -0.055 62.044 62.100 -0.001 0.000 1.088 254 T CB -0.604 68.268 68.868 0.005 0.000 0.934 254 T HN -0.209 nan 8.240 nan 0.000 0.497 255 L N 3.870 125.101 121.223 0.014 0.000 2.485 255 L HA 0.343 4.683 4.340 0.000 0.000 0.275 255 L C -1.740 175.180 176.870 0.084 0.000 1.207 255 L CA -1.813 53.065 54.840 0.062 0.000 0.855 255 L CB 0.046 42.156 42.059 0.084 0.000 1.114 255 L HN 0.186 nan 8.230 nan 0.000 0.485 256 P HA 0.124 nan 4.420 nan 0.000 0.274 256 P C -0.967 176.432 177.300 0.166 0.000 1.246 256 P CA -0.648 62.507 63.100 0.093 0.000 0.795 256 P CB 0.547 32.277 31.700 0.050 0.000 1.006 257 D N 0.379 120.846 120.400 0.111 0.000 2.399 257 D HA 0.237 4.878 4.640 0.000 0.000 0.241 257 D C 0.210 176.551 176.300 0.068 0.000 1.133 257 D CA 0.456 54.539 54.000 0.138 0.000 0.890 257 D CB 0.243 41.084 40.800 0.069 0.000 1.201 257 D HN 0.230 nan 8.370 nan 0.000 0.432 258 I N 1.174 121.777 120.570 0.054 0.000 2.362 258 I HA 0.171 4.341 4.170 0.000 0.000 0.289 258 I C -0.090 175.916 176.117 -0.186 0.000 0.994 258 I CA -0.406 60.787 61.300 -0.178 0.000 1.158 258 I CB 1.417 39.204 38.000 -0.356 0.000 1.315 258 I HN 0.016 nan 8.210 nan 0.000 0.451 259 S N 5.763 121.271 115.700 -0.321 0.000 2.482 259 S HA 0.631 5.101 4.470 0.000 0.000 0.303 259 S C -0.750 173.601 174.600 -0.414 0.000 1.091 259 S CA -0.468 57.614 58.200 -0.198 0.000 1.057 259 S CB 0.937 64.074 63.200 -0.105 0.000 1.031 259 S HN 0.258 nan 8.310 nan 0.000 0.485 260 F N 2.121 122.113 119.950 0.069 0.000 2.426 260 F HA 0.298 4.826 4.527 0.000 0.000 0.348 260 F C 0.403 176.285 175.800 0.136 0.000 1.124 260 F CA -0.774 57.232 58.000 0.011 0.000 1.008 260 F CB 0.867 39.853 39.000 -0.024 0.000 1.139 260 F HN 0.550 nan 8.300 nan 0.000 0.452 261 H N 5.041 124.156 119.070 0.075 0.000 2.820 261 H HA 0.585 5.141 4.556 0.000 0.000 0.278 261 H C -1.215 174.177 175.328 0.106 0.000 1.142 261 H CA -0.528 55.564 56.048 0.072 0.000 1.346 261 H CB 0.127 29.887 29.762 -0.003 0.000 1.438 261 H HN 0.553 nan 8.280 nan 0.000 0.473 262 L N 3.304 124.622 121.223 0.159 0.000 2.409 262 L HA 0.370 4.710 4.340 0.000 0.000 0.272 262 L C 0.952 177.922 176.870 0.167 0.000 0.980 262 L CA -0.794 54.108 54.840 0.102 0.000 0.826 262 L CB 2.160 44.279 42.059 0.100 0.000 1.268 262 L HN 0.832 nan 8.230 nan 0.000 0.407 263 G N 1.698 110.541 108.800 0.071 0.000 2.341 263 G HA2 -0.075 3.886 3.960 0.000 0.000 0.292 263 G HA3 -0.075 3.886 3.960 0.000 0.000 0.292 263 G C 1.019 176.018 174.900 0.166 0.000 1.021 263 G CA 0.830 46.041 45.100 0.185 0.000 0.905 263 G HN 1.492 nan 8.290 nan 0.000 0.508 264 G N -1.398 107.344 108.800 -0.097 0.000 2.234 264 G HA2 -0.328 3.633 3.960 0.000 0.000 0.260 264 G HA3 -0.328 3.633 3.960 0.000 0.000 0.260 264 G C 0.519 175.489 174.900 0.117 0.000 0.987 264 G CA 1.498 46.584 45.100 -0.022 0.000 0.625 264 G HN 1.104 nan 8.290 nan 0.000 0.532 265 K N 0.631 121.049 120.400 0.029 0.000 2.123 265 K HA 0.564 4.884 4.320 0.000 0.000 0.248 265 K C -0.795 175.844 176.600 0.066 0.000 0.969 265 K CA -0.631 55.599 56.287 -0.094 0.000 0.882 265 K CB 1.183 33.430 32.500 -0.422 0.000 1.080 265 K HN 0.079 nan 8.250 nan 0.000 0.441 266 E N 1.883 122.002 120.200 -0.135 0.000 2.133 266 E HA 0.178 4.528 4.350 0.000 0.000 0.274 266 E C -1.680 174.751 176.600 -0.281 0.000 0.930 266 E CA -0.382 55.978 56.400 -0.066 0.000 0.770 266 E CB 0.572 30.208 29.700 -0.106 0.000 1.104 266 E HN 0.313 nan 8.360 nan 0.000 0.403 267 Y N 2.661 122.989 120.300 0.045 0.000 2.454 267 Y HA 0.289 4.839 4.550 0.000 0.000 0.345 267 Y C 0.054 176.121 175.900 0.277 0.000 0.970 267 Y CA -0.545 57.538 58.100 -0.027 0.000 1.204 267 Y CB 1.359 39.651 38.460 -0.282 0.000 1.122 267 Y HN 0.296 nan 8.280 nan 0.000 0.514 268 T N 5.467 120.243 114.554 0.370 0.000 2.767 268 T HA 0.508 4.858 4.350 0.000 0.000 0.284 268 T C -0.258 174.631 174.700 0.315 0.000 0.973 268 T CA -0.657 61.616 62.100 0.289 0.000 0.996 268 T CB 0.490 69.436 68.868 0.130 0.000 0.927 268 T HN 0.351 nan 8.240 nan 0.000 0.456 269 L N 4.036 125.447 121.223 0.313 0.000 2.313 269 L HA 0.451 4.791 4.340 0.000 0.000 0.283 269 L C 1.219 178.255 176.870 0.276 0.000 1.013 269 L CA -0.978 54.028 54.840 0.276 0.000 0.816 269 L CB 1.583 43.889 42.059 0.411 0.000 1.236 269 L HN 0.750 nan 8.230 nan 0.000 0.419 270 T N -1.556 113.085 114.554 0.144 0.000 2.788 270 T HA 0.091 4.441 4.350 0.000 0.000 0.280 270 T C 1.368 176.023 174.700 -0.075 0.000 0.984 270 T CA -0.064 62.080 62.100 0.074 0.000 0.972 270 T CB 1.338 70.203 68.868 -0.006 0.000 1.039 270 T HN 0.684 nan 8.240 nan 0.000 0.530 271 S N 0.580 116.117 115.700 -0.272 0.000 2.400 271 S HA -0.110 4.360 4.470 0.000 0.000 0.232 271 S C 2.371 176.632 174.600 -0.566 0.000 1.025 271 S CA 0.777 58.510 58.200 -0.778 0.000 0.993 271 S CB -1.266 61.681 63.200 -0.423 0.000 0.808 271 S HN 1.063 nan 8.310 nan 0.000 0.478 272 A N 2.045 124.703 122.820 -0.271 0.000 2.019 272 A HA -0.091 4.230 4.320 0.000 0.000 0.219 272 A C 1.851 179.340 177.584 -0.159 0.000 1.164 272 A CA 1.545 53.477 52.037 -0.175 0.000 0.644 272 A CB -0.558 18.382 19.000 -0.101 0.000 0.805 272 A HN 0.571 nan 8.150 nan 0.000 0.449 273 D N -1.813 118.504 120.400 -0.139 0.000 2.289 273 D HA -0.014 4.626 4.640 0.000 0.000 0.207 273 D C 1.192 177.491 176.300 -0.000 0.000 0.966 273 D CA 1.363 55.331 54.000 -0.054 0.000 0.868 273 D CB -0.074 40.731 40.800 0.010 0.000 0.943 273 D HN 0.847 nan 8.370 nan 0.000 0.514 274 Y N -1.304 118.964 120.300 -0.052 0.000 2.527 274 Y HA 0.421 4.971 4.550 0.001 0.000 0.247 274 Y C 0.074 175.896 175.900 -0.130 0.000 1.138 274 Y CA -0.555 57.508 58.100 -0.062 0.000 1.228 274 Y CB 0.173 38.665 38.460 0.053 0.000 1.252 274 Y HN -0.364 nan 8.280 nan 0.000 0.531 275 V N 2.235 121.971 119.914 -0.297 0.000 2.435 275 V HA 0.217 4.338 4.120 0.000 0.000 0.290 275 V C -0.799 175.212 176.094 -0.139 0.000 1.030 275 V CA -0.700 61.501 62.300 -0.165 0.000 0.881 275 V CB 0.881 32.593 31.823 -0.184 0.000 0.983 275 V HN 0.102 nan 8.190 nan 0.000 0.445 276 F N 3.319 123.309 119.950 0.066 0.000 2.541 276 F HA 0.277 4.805 4.527 0.000 0.000 0.347 276 F C 0.931 176.748 175.800 0.028 0.000 1.242 276 F CA -0.106 57.930 58.000 0.060 0.000 1.123 276 F CB 0.436 39.487 39.000 0.086 0.000 1.354 276 F HN 0.478 nan 8.300 nan 0.000 0.621 277 Q N 2.910 122.798 119.800 0.146 0.000 3.150 277 Q HA 0.090 4.430 4.340 0.000 0.000 0.297 277 Q C 1.221 177.266 176.000 0.075 0.000 1.382 277 Q CA 0.026 55.875 55.803 0.076 0.000 1.059 277 Q CB -0.036 28.710 28.738 0.014 0.000 1.559 277 Q HN 0.492 nan 8.270 nan 0.000 0.548 278 E N 1.635 121.888 120.200 0.088 0.000 1.998 278 E HA -0.243 4.107 4.350 0.000 0.000 0.196 278 E C 0.494 177.117 176.600 0.037 0.000 1.003 278 E CA 1.262 57.697 56.400 0.058 0.000 0.829 278 E CB -0.120 29.608 29.700 0.047 0.000 0.777 278 E HN 0.509 nan 8.360 nan 0.000 0.460 279 K N 0.273 120.682 120.400 0.015 0.000 3.065 279 K HA -0.222 4.099 4.320 0.000 0.000 0.290 279 K C 0.335 176.946 176.600 0.018 0.000 1.093 279 K CA 1.364 57.660 56.287 0.015 0.000 0.884 279 K CB -0.652 31.856 32.500 0.012 0.000 1.254 279 K HN 0.073 nan 8.250 nan 0.000 0.421 280 K N 0.545 120.957 120.400 0.021 0.000 2.267 280 K HA 0.466 4.786 4.320 0.000 0.000 0.246 280 K C -0.114 176.505 176.600 0.032 0.000 0.954 280 K CA -0.738 55.565 56.287 0.026 0.000 0.824 280 K CB 1.664 34.179 32.500 0.025 0.000 1.167 280 K HN -0.056 nan 8.250 nan 0.000 0.431 281 L N 1.169 122.415 121.223 0.038 0.000 2.309 281 L HA 0.413 4.753 4.340 0.000 0.000 0.282 281 L C -0.479 176.429 176.870 0.063 0.000 1.036 281 L CA -0.903 53.966 54.840 0.049 0.000 0.806 281 L CB 1.566 43.654 42.059 0.048 0.000 1.220 281 L HN 0.487 nan 8.230 nan 0.000 0.429 282 c N 1.426 120.073 118.600 0.078 0.000 2.351 282 c HA 0.546 5.117 4.570 0.000 0.000 0.326 282 c C 0.775 174.951 174.090 0.143 0.000 1.272 282 c CA -0.684 55.710 56.329 0.107 0.000 1.650 282 c CB 1.379 43.946 42.510 0.096 0.000 2.257 282 c HN 0.843 nan 8.230 nan 0.000 0.505 283 T N 2.409 117.082 114.554 0.198 0.000 2.882 283 T HA 0.616 4.966 4.350 0.000 0.000 0.287 283 T C -0.385 174.513 174.700 0.330 0.000 1.014 283 T CA -0.519 61.726 62.100 0.242 0.000 1.049 283 T CB 0.531 69.541 68.868 0.237 0.000 1.001 283 T HN 0.503 nan 8.240 nan 0.000 0.525 284 L N 1.482 122.858 121.223 0.255 0.000 2.334 284 L HA 0.575 4.915 4.340 0.000 0.000 0.275 284 L C 0.999 178.007 176.870 0.229 0.000 1.036 284 L CA -1.370 53.606 54.840 0.226 0.000 0.807 284 L CB 1.477 43.655 42.059 0.198 0.000 1.231 284 L HN 0.943 nan 8.230 nan 0.000 0.438 285 A N 4.619 127.527 122.820 0.146 0.000 2.648 285 A HA 0.493 4.813 4.320 0.000 0.000 0.269 285 A C 0.133 177.933 177.584 0.359 0.000 1.392 285 A CA 0.076 52.272 52.037 0.264 0.000 1.019 285 A CB -0.837 18.141 19.000 -0.037 0.000 1.009 285 A HN 0.572 nan 8.150 nan 0.000 0.565 286 I N -0.360 120.355 120.570 0.241 0.000 2.534 286 I HA 0.407 4.577 4.170 0.000 0.000 0.288 286 I C -0.879 175.295 176.117 0.096 0.000 1.077 286 I CA -0.584 60.855 61.300 0.231 0.000 1.051 286 I CB 2.017 40.099 38.000 0.135 0.000 1.234 286 I HN 0.296 nan 8.210 nan 0.000 0.425 287 H N 2.997 122.112 119.070 0.074 0.000 2.865 287 H HA 0.743 5.299 4.556 0.000 0.000 0.372 287 H C -0.438 174.934 175.328 0.074 0.000 1.173 287 H CA -0.621 55.472 56.048 0.074 0.000 1.147 287 H CB 2.001 31.792 29.762 0.047 0.000 1.805 287 H HN 0.660 nan 8.280 nan 0.000 0.553 288 A N 1.853 124.789 122.820 0.194 0.000 2.328 288 A HA 0.567 4.887 4.320 0.000 0.000 0.284 288 A C -0.495 177.154 177.584 0.108 0.000 1.160 288 A CA -0.280 51.810 52.037 0.089 0.000 0.818 288 A CB -0.054 18.998 19.000 0.087 0.000 1.087 288 A HN 0.677 nan 8.150 nan 0.000 0.504 289 M N 2.921 122.545 119.600 0.041 0.000 2.182 289 M HA 0.230 4.710 4.480 0.000 0.000 0.266 289 M C -1.836 174.467 176.300 0.005 0.000 0.989 289 M CA -0.264 55.067 55.300 0.052 0.000 1.003 289 M CB 1.592 34.246 32.600 0.090 0.000 1.812 289 M HN 0.649 nan 8.290 nan 0.000 0.472 290 D N 6.384 126.792 120.400 0.013 0.000 2.393 290 D HA 0.312 4.952 4.640 0.000 0.000 0.232 290 D C -0.438 175.874 176.300 0.020 0.000 1.192 290 D CA 0.199 54.200 54.000 0.000 0.000 0.882 290 D CB 0.770 41.572 40.800 0.003 0.000 1.038 290 D HN 0.558 nan 8.370 nan 0.000 0.499 291 I N 4.957 125.539 120.570 0.019 0.000 2.352 291 I HA 0.144 4.314 4.170 0.000 0.000 0.290 291 I C -1.775 174.360 176.117 0.031 0.000 1.036 291 I CA -1.651 59.672 61.300 0.037 0.000 1.336 291 I CB 1.110 39.141 38.000 0.051 0.000 1.407 291 I HN 0.045 nan 8.210 nan 0.000 0.497 292 P HA 0.282 nan 4.420 nan 0.000 0.274 292 P C -2.650 174.664 177.300 0.025 0.000 1.246 292 P CA -1.689 61.426 63.100 0.025 0.000 0.795 292 P CB -0.177 31.537 31.700 0.023 0.000 1.006 293 P HA 0.068 nan 4.420 nan 0.000 0.268 293 P C -1.399 175.909 177.300 0.014 0.000 1.208 293 P CA -0.632 62.478 63.100 0.017 0.000 0.777 293 P CB -0.704 31.003 31.700 0.013 0.000 0.875 294 P HA -0.058 nan 4.420 nan 0.000 0.226 294 P C 0.995 178.305 177.300 0.017 0.000 1.161 294 P CA 1.190 64.296 63.100 0.010 0.000 0.804 294 P CB -0.217 31.483 31.700 0.000 0.000 0.829 295 T N -0.377 114.192 114.554 0.025 0.000 2.652 295 T HA -0.021 4.329 4.350 0.000 0.000 0.267 295 T C 1.360 176.087 174.700 0.046 0.000 1.039 295 T CA 1.655 63.779 62.100 0.039 0.000 1.153 295 T CB -0.901 67.999 68.868 0.054 0.000 0.863 295 T HN 0.256 nan 8.240 nan 0.000 0.428 296 G N 1.488 110.313 108.800 0.043 0.000 2.557 296 G HA2 0.536 4.496 3.960 0.000 0.000 0.302 296 G HA3 0.536 4.496 3.960 0.000 0.000 0.302 296 G C -2.892 172.028 174.900 0.033 0.000 1.311 296 G CA -1.587 43.538 45.100 0.042 0.000 1.030 296 G HN 0.090 nan 8.290 nan 0.000 0.509 297 P HA 0.274 nan 4.420 nan 0.000 0.271 297 P C -0.225 177.106 177.300 0.051 0.000 1.220 297 P CA 0.151 63.265 63.100 0.024 0.000 0.768 297 P CB 1.065 32.773 31.700 0.013 0.000 0.848 298 T N -0.776 113.807 114.554 0.048 0.000 2.853 298 T HA 0.483 4.833 4.350 0.000 0.000 0.311 298 T C -1.244 173.514 174.700 0.096 0.000 1.307 298 T CA -0.899 61.272 62.100 0.118 0.000 1.019 298 T CB 0.503 69.448 68.868 0.129 0.000 1.264 298 T HN 0.128 nan 8.240 nan 0.000 0.497 299 W N 0.934 122.259 121.300 0.042 0.000 2.237 299 W HA 0.649 5.309 4.660 0.000 0.000 0.335 299 W C 0.359 176.886 176.519 0.015 0.000 1.230 299 W CA -0.178 57.192 57.345 0.041 0.000 1.253 299 W CB 0.861 30.347 29.460 0.043 0.000 1.129 299 W HN 1.033 nan 8.180 nan 0.000 0.590 300 A N 3.244 126.213 122.820 0.249 0.000 2.343 300 A HA 0.710 5.030 4.320 0.000 0.000 0.308 300 A C -1.402 176.233 177.584 0.086 0.000 1.092 300 A CA -0.807 51.314 52.037 0.140 0.000 0.751 300 A CB 0.603 19.678 19.000 0.124 0.000 1.203 300 A HN 0.634 nan 8.150 nan 0.000 0.452 301 L N 3.987 125.182 121.223 -0.046 0.000 2.314 301 L HA 0.475 4.815 4.340 0.000 0.000 0.275 301 L C 1.033 177.900 176.870 -0.005 0.000 1.068 301 L CA -0.345 54.385 54.840 -0.182 0.000 0.894 301 L CB 0.728 42.386 42.059 -0.669 0.000 1.275 301 L HN 0.886 nan 8.230 nan 0.000 0.432 302 G N 0.963 109.815 108.800 0.088 0.000 2.630 302 G HA2 0.424 4.384 3.960 0.000 0.000 0.223 302 G HA3 0.424 4.384 3.960 0.000 0.000 0.223 302 G C 1.055 176.056 174.900 0.169 0.000 1.434 302 G CA 0.245 45.416 45.100 0.118 0.000 1.057 302 G HN 0.554 nan 8.290 nan 0.000 0.570 303 A N -1.117 121.822 122.820 0.199 0.000 1.927 303 A HA -0.107 4.213 4.320 0.000 0.000 0.220 303 A C 2.448 180.159 177.584 0.213 0.000 1.185 303 A CA 2.902 55.099 52.037 0.267 0.000 0.639 303 A CB -1.346 17.801 19.000 0.246 0.000 0.820 303 A HN 0.562 nan 8.150 nan 0.000 0.451 304 T N -1.162 113.522 114.554 0.218 0.000 2.699 304 T HA -0.199 4.152 4.350 0.000 0.000 0.268 304 T C 1.615 176.410 174.700 0.158 0.000 1.036 304 T CA 1.744 63.963 62.100 0.198 0.000 1.147 304 T CB -0.396 68.629 68.868 0.262 0.000 0.862 304 T HN 0.502 nan 8.240 nan 0.000 0.446 305 F N 1.010 120.973 119.950 0.021 0.000 2.128 305 F HA 0.118 4.645 4.527 0.001 0.000 0.295 305 F C 1.978 177.777 175.800 -0.002 0.000 1.100 305 F CA 0.783 58.767 58.000 -0.028 0.000 1.260 305 F CB -0.225 38.669 39.000 -0.175 0.000 1.009 305 F HN 0.038 nan 8.300 nan 0.000 0.476 306 I N 0.065 120.717 120.570 0.137 0.000 2.361 306 I HA -0.286 3.885 4.170 0.000 0.000 0.251 306 I C 2.423 178.492 176.117 -0.079 0.000 1.133 306 I CA 1.087 62.383 61.300 -0.007 0.000 1.413 306 I CB -0.502 37.377 38.000 -0.202 0.000 1.073 306 I HN 0.059 nan 8.210 nan 0.000 0.424 307 R N 0.693 121.165 120.500 -0.045 0.000 2.091 307 R HA -0.228 4.112 4.340 0.000 0.000 0.238 307 R C 2.300 178.519 176.300 -0.135 0.000 1.136 307 R CA 1.555 57.616 56.100 -0.065 0.000 0.959 307 R CB -0.231 30.065 30.300 -0.006 0.000 0.856 307 R HN 0.159 nan 8.270 nan 0.000 0.437 308 K N -0.202 120.018 120.400 -0.299 0.000 2.076 308 K HA -0.007 4.313 4.320 0.000 0.000 0.204 308 K C -0.288 175.828 176.600 -0.807 0.000 1.051 308 K CA 0.982 56.897 56.287 -0.620 0.000 0.949 308 K CB 0.305 32.257 32.500 -0.914 0.000 0.726 308 K HN -0.102 nan 8.250 nan 0.000 0.443 309 F N 0.887 120.692 119.950 -0.241 0.000 2.382 309 F HA 0.232 4.759 4.527 0.001 0.000 0.361 309 F C -0.611 175.248 175.800 0.099 0.000 1.109 309 F CA -1.460 56.471 58.000 -0.115 0.000 1.031 309 F CB 0.382 39.129 39.000 -0.422 0.000 1.234 309 F HN -0.116 nan 8.300 nan 0.000 0.445 310 Y N 2.800 123.238 120.300 0.231 0.000 2.810 310 Y HA 0.168 4.718 4.550 0.000 0.000 0.332 310 Y C 0.248 176.310 175.900 0.270 0.000 1.243 310 Y CA 0.469 58.715 58.100 0.244 0.000 1.537 310 Y CB 0.317 38.927 38.460 0.249 0.000 1.265 310 Y HN 0.563 nan 8.280 nan 0.000 0.572 311 T N 7.280 121.790 114.554 -0.075 0.000 2.792 311 T HA 0.233 4.583 4.350 0.000 0.000 0.280 311 T C -1.021 173.410 174.700 -0.450 0.000 0.990 311 T CA -0.866 61.099 62.100 -0.225 0.000 0.960 311 T CB 1.073 69.740 68.868 -0.335 0.000 0.939 311 T HN 0.644 nan 8.240 nan 0.000 0.439 312 E N 2.768 122.577 120.200 -0.652 0.000 2.145 312 E HA 0.417 4.768 4.350 0.000 0.000 0.270 312 E C -1.306 174.721 176.600 -0.955 0.000 0.906 312 E CA -0.725 55.256 56.400 -0.698 0.000 0.761 312 E CB 0.689 29.857 29.700 -0.886 0.000 1.116 312 E HN 0.449 nan 8.360 nan 0.000 0.408 313 F N 3.295 122.697 119.950 -0.914 0.000 2.361 313 F HA 0.191 4.718 4.527 0.000 0.000 0.364 313 F C 0.320 175.623 175.800 -0.828 0.000 1.120 313 F CA -0.753 56.477 58.000 -1.284 0.000 1.102 313 F CB 0.997 38.556 39.000 -2.401 0.000 1.183 313 F HN 0.345 nan 8.300 nan 0.000 0.476 314 D N 3.634 123.935 120.400 -0.165 0.000 2.443 314 D HA 0.194 4.834 4.640 0.000 0.000 0.221 314 D C 1.137 177.597 176.300 0.267 0.000 1.097 314 D CA -0.213 53.792 54.000 0.009 0.000 0.865 314 D CB 0.688 41.434 40.800 -0.090 0.000 1.034 314 D HN 0.325 nan 8.370 nan 0.000 0.511 315 R N 2.761 123.442 120.500 0.302 0.000 2.115 315 R HA -0.055 4.286 4.340 0.000 0.000 0.226 315 R C 1.734 178.150 176.300 0.195 0.000 1.100 315 R CA 0.518 56.812 56.100 0.323 0.000 0.980 315 R CB -0.177 30.358 30.300 0.392 0.000 0.875 315 R HN 0.335 nan 8.270 nan 0.000 0.445 316 R N 1.444 122.024 120.500 0.133 0.000 2.091 316 R HA -0.082 4.259 4.340 0.000 0.000 0.238 316 R C 0.765 177.083 176.300 0.031 0.000 1.136 316 R CA 2.057 58.198 56.100 0.067 0.000 0.959 316 R CB -0.396 29.924 30.300 0.033 0.000 0.856 316 R HN 0.286 nan 8.270 nan 0.000 0.437 317 N N -0.096 118.608 118.700 0.006 0.000 2.205 317 N HA 0.115 4.855 4.740 0.000 0.000 0.201 317 N C -0.832 174.677 175.510 -0.002 0.000 1.128 317 N CA -0.021 53.010 53.050 -0.032 0.000 0.867 317 N CB 0.471 38.888 38.487 -0.118 0.000 0.996 317 N HN 0.125 nan 8.380 nan 0.000 0.503 318 N N 1.638 120.379 118.700 0.067 0.000 2.667 318 N HA -0.181 4.559 4.740 0.000 0.000 0.263 318 N C -0.966 174.597 175.510 0.088 0.000 1.038 318 N CA 1.030 54.132 53.050 0.086 0.000 0.749 318 N CB -0.743 37.740 38.487 -0.007 0.000 0.892 318 N HN 0.571 nan 8.380 nan 0.000 0.546 319 R N -1.220 119.370 120.500 0.149 0.000 2.764 319 R HA 0.803 5.143 4.340 0.000 0.000 0.270 319 R C -0.826 175.524 176.300 0.084 0.000 1.014 319 R CA -0.884 55.267 56.100 0.086 0.000 0.904 319 R CB 1.263 31.548 30.300 -0.024 0.000 1.236 319 R HN 0.052 nan 8.270 nan 0.000 0.466 320 I N 0.729 121.247 120.570 -0.087 0.000 2.436 320 I HA 0.539 4.709 4.170 0.000 0.000 0.289 320 I C -0.125 175.635 176.117 -0.596 0.000 1.010 320 I CA -0.913 60.103 61.300 -0.473 0.000 1.098 320 I CB 2.428 40.039 38.000 -0.647 0.000 1.266 320 I HN 0.873 nan 8.210 nan 0.000 0.434 321 G N 5.298 113.643 108.800 -0.758 0.000 2.379 321 G HA2 0.716 4.677 3.960 0.000 0.000 0.327 321 G HA3 0.716 4.677 3.960 0.000 0.000 0.327 321 G C -1.291 173.186 174.900 -0.705 0.000 1.145 321 G CA -0.195 44.327 45.100 -0.964 0.000 0.905 321 G HN 0.280 nan 8.290 nan 0.000 0.466 322 F N 0.611 120.528 119.950 -0.055 0.000 2.532 322 F HA 0.776 5.304 4.527 0.000 0.000 0.321 322 F C 0.442 176.330 175.800 0.148 0.000 1.089 322 F CA -0.908 57.146 58.000 0.090 0.000 0.926 322 F CB 2.606 41.540 39.000 -0.111 0.000 1.168 322 F HN 0.696 nan 8.300 nan 0.000 0.459 323 A N 2.672 125.666 122.820 0.289 0.000 2.539 323 A HA 0.665 4.985 4.320 0.000 0.000 0.296 323 A C -1.392 176.357 177.584 0.275 0.000 1.073 323 A CA -0.809 51.241 52.037 0.022 0.000 0.700 323 A CB 1.387 19.953 19.000 -0.723 0.000 1.296 323 A HN 0.792 nan 8.150 nan 0.000 0.405 324 L N 1.966 123.330 121.223 0.234 0.000 2.534 324 L HA 0.279 4.619 4.340 0.000 0.000 0.271 324 L C 1.044 177.991 176.870 0.128 0.000 1.178 324 L CA -0.152 54.780 54.840 0.154 0.000 0.907 324 L CB 0.684 42.789 42.059 0.077 0.000 1.164 324 L HN 0.914 nan 8.230 nan 0.000 0.482 325 A N 6.508 129.402 122.820 0.123 0.000 2.386 325 A HA 0.518 4.838 4.320 0.000 0.000 0.248 325 A C 0.100 177.786 177.584 0.170 0.000 1.082 325 A CA -0.219 51.971 52.037 0.255 0.000 0.789 325 A CB 0.481 19.673 19.000 0.319 0.000 1.025 325 A HN 0.923 nan 8.150 nan 0.000 0.490 326 R N 0.000 120.617 120.500 0.195 0.000 2.786 326 R HA 0.000 4.340 4.340 0.000 0.000 0.208 326 R CA 0.000 56.169 56.100 0.116 0.000 0.921 326 R CB 0.000 30.301 30.300 0.001 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535