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 3fbq_1_A DATA FIRST_RESID 4 DATA SEQUENCE PIVGDIFRFL DNGRTGLYEN YKEFSTELNM TRESNGVKVT INDVISDGRT DATA SEQUENCE LSITYSLESE QDLGDDPIIL GGLDIMDAHG SSGSGKMTKV TEKKYVGMVT DATA SEQUENCE TTHHDSNKKD KVNFRWNIEG IEIPDRKKSI QGHWNFALTV KSMDSKERTI DATA SEQUENCE GGSSEKEGIK ANMEKVAMSP VSFILYYNQE VSKGARKEWD SVDVELTVKD DATA SEQUENCE DLGNDYSGEG NGGSGNDPYN IRWSATFQKL NENATKLIVT PRVHLRVXXX DATA SEQUENCE XXHGGVEYVN GKEKKIEVPN KEAKKKDIVL DDIVIDLK 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.266 177.300 -0.057 0.000 1.155 4 P CA 0.000 63.075 63.100 -0.042 0.000 0.800 4 P CB 0.000 31.686 31.700 -0.023 0.000 0.726 5 I N -2.414 118.115 120.570 -0.069 0.000 4.907 5 I HA -0.264 3.907 4.170 0.002 0.000 0.038 5 I C 0.688 176.700 176.117 -0.176 0.000 0.635 5 I CA 1.850 63.084 61.300 -0.111 0.000 0.207 5 I CB -2.082 35.860 38.000 -0.097 0.000 0.321 5 I HN 0.455 nan 8.210 nan 0.000 0.150 6 V N 0.245 120.022 119.914 -0.227 0.000 2.547 6 V HA 0.750 4.871 4.120 0.002 0.000 0.299 6 V C 1.075 177.066 176.094 -0.171 0.000 1.040 6 V CA 0.262 62.376 62.300 -0.311 0.000 0.913 6 V CB 1.368 32.821 31.823 -0.616 0.000 0.992 6 V HN 0.880 nan 8.190 nan 0.000 0.449 7 G N 3.064 111.788 108.800 -0.126 0.000 2.402 7 G HA2 -0.071 3.890 3.960 0.002 0.000 0.216 7 G HA3 -0.071 3.890 3.960 0.002 0.000 0.216 7 G C 0.430 175.327 174.900 -0.005 0.000 1.162 7 G CA 1.036 46.106 45.100 -0.050 0.000 0.777 7 G HN 0.922 nan 8.290 nan 0.000 0.539 8 D N -0.458 119.951 120.400 0.016 0.000 2.420 8 D HA 0.180 4.821 4.640 0.002 0.000 0.255 8 D C 1.212 177.566 176.300 0.090 0.000 1.185 8 D CA -0.843 53.215 54.000 0.096 0.000 0.904 8 D CB 1.172 42.058 40.800 0.144 0.000 1.102 8 D HN 0.088 nan 8.370 nan 0.000 0.534 9 I N 2.371 122.934 120.570 -0.011 0.000 2.394 9 I HA -0.024 4.147 4.170 0.002 0.000 0.251 9 I C 1.138 177.206 176.117 -0.080 0.000 1.136 9 I CA 1.124 62.374 61.300 -0.082 0.000 1.425 9 I CB -0.287 37.582 38.000 -0.218 0.000 1.079 9 I HN 0.155 nan 8.210 nan 0.000 0.425 10 F N 1.331 121.249 119.950 -0.053 0.000 2.095 10 F HA -0.126 4.402 4.527 0.002 0.000 0.298 10 F C 2.698 178.474 175.800 -0.039 0.000 1.104 10 F CA 1.985 59.901 58.000 -0.140 0.000 1.232 10 F CB -0.690 38.299 39.000 -0.018 0.000 0.987 10 F HN -0.046 nan 8.300 nan 0.000 0.475 11 R N -1.239 119.423 120.500 0.270 0.000 2.090 11 R HA -0.128 4.213 4.340 0.002 0.000 0.228 11 R C 2.136 178.537 176.300 0.169 0.000 1.110 11 R CA 1.074 57.294 56.100 0.201 0.000 0.973 11 R CB -0.625 29.787 30.300 0.187 0.000 0.869 11 R HN 0.209 nan 8.270 nan 0.000 0.440 12 F N 1.082 121.031 119.950 -0.001 0.000 2.269 12 F HA -0.092 4.436 4.527 0.001 0.000 0.301 12 F C 1.493 177.261 175.800 -0.054 0.000 1.082 12 F CA 1.247 59.226 58.000 -0.036 0.000 1.360 12 F CB 0.066 39.028 39.000 -0.064 0.000 1.041 12 F HN -0.062 nan 8.300 nan 0.000 0.512 13 L N -0.490 120.666 121.223 -0.112 0.000 2.592 13 L HA 0.058 4.399 4.340 0.002 0.000 0.227 13 L C -0.168 176.612 176.870 -0.150 0.000 1.127 13 L CA 0.206 54.912 54.840 -0.224 0.000 0.884 13 L CB -0.315 41.605 42.059 -0.230 0.000 1.065 13 L HN -0.085 nan 8.230 nan 0.000 0.457 14 D N 1.013 121.378 120.400 -0.059 0.000 2.493 14 D HA 0.236 4.877 4.640 0.002 0.000 0.235 14 D C -0.768 175.520 176.300 -0.021 0.000 1.117 14 D CA -0.118 53.900 54.000 0.031 0.000 0.930 14 D CB 0.230 41.126 40.800 0.159 0.000 1.010 14 D HN 0.142 nan 8.370 nan 0.000 0.514 15 N N 0.292 118.960 118.700 -0.054 0.000 2.357 15 N HA 0.542 5.283 4.740 0.002 0.000 0.284 15 N C 0.779 176.255 175.510 -0.057 0.000 1.236 15 N CA -1.136 51.871 53.050 -0.073 0.000 0.774 15 N CB 1.925 40.337 38.487 -0.124 0.000 1.534 15 N HN 0.153 nan 8.380 nan 0.000 0.478 16 G N -0.465 108.305 108.800 -0.051 0.000 2.744 16 G HA2 -0.086 3.875 3.960 0.002 0.000 0.211 16 G HA3 -0.086 3.875 3.960 0.002 0.000 0.211 16 G C 0.448 175.328 174.900 -0.033 0.000 1.146 16 G CA 0.039 45.113 45.100 -0.042 0.000 0.787 16 G HN 0.328 nan 8.290 nan 0.000 0.534 17 R N 1.193 121.672 120.500 -0.035 0.000 2.401 17 R HA 0.351 4.692 4.340 0.002 0.000 0.299 17 R C -1.309 174.971 176.300 -0.033 0.000 1.064 17 R CA 0.514 56.593 56.100 -0.034 0.000 1.000 17 R CB 0.183 30.462 30.300 -0.036 0.000 0.973 17 R HN 0.034 nan 8.270 nan 0.000 0.438 18 T N 1.710 116.246 114.554 -0.030 0.000 2.894 18 T HA 0.593 4.944 4.350 0.002 0.000 0.309 18 T C 0.142 174.827 174.700 -0.025 0.000 1.208 18 T CA 0.489 62.578 62.100 -0.019 0.000 1.016 18 T CB 1.589 70.452 68.868 -0.009 0.000 1.192 18 T HN 0.688 nan 8.240 nan 0.000 0.491 19 G N 1.884 110.672 108.800 -0.020 0.000 3.288 19 G HA2 -0.117 3.844 3.960 0.002 0.000 0.195 19 G HA3 -0.117 3.844 3.960 0.002 0.000 0.195 19 G C 0.996 175.859 174.900 -0.060 0.000 1.093 19 G CA 0.297 45.383 45.100 -0.023 0.000 0.852 19 G HN 0.671 nan 8.290 nan 0.000 0.453 20 L N 0.144 121.266 121.223 -0.170 0.000 1.990 20 L HA -0.043 4.298 4.340 0.002 0.000 0.213 20 L C 2.522 179.133 176.870 -0.432 0.000 1.072 20 L CA 2.356 56.980 54.840 -0.361 0.000 0.755 20 L CB -0.330 41.352 42.059 -0.629 0.000 0.889 20 L HN 0.421 nan 8.230 nan 0.000 0.432 21 Y N 0.176 120.387 120.300 -0.148 0.000 2.583 21 Y HA -0.156 4.395 4.550 0.002 0.000 0.293 21 Y C 2.262 178.186 175.900 0.040 0.000 1.157 21 Y CA 0.756 58.729 58.100 -0.211 0.000 1.315 21 Y CB -0.441 37.914 38.460 -0.175 0.000 1.021 21 Y HN 0.392 nan 8.280 nan 0.000 0.536 22 E N 1.126 121.409 120.200 0.138 0.000 2.164 22 E HA -0.278 4.073 4.350 0.002 0.000 0.206 22 E C 0.860 177.547 176.600 0.144 0.000 1.032 22 E CA 2.073 58.552 56.400 0.131 0.000 0.832 22 E CB -0.171 29.577 29.700 0.079 0.000 0.742 22 E HN 0.373 nan 8.360 nan 0.000 0.460 23 N N -0.852 117.933 118.700 0.142 0.000 2.251 23 N HA 0.022 4.763 4.740 0.002 0.000 0.217 23 N C 0.271 175.805 175.510 0.040 0.000 1.124 23 N CA 0.070 53.172 53.050 0.086 0.000 0.843 23 N CB 0.188 38.658 38.487 -0.029 0.000 1.024 23 N HN 0.337 nan 8.380 nan 0.000 0.501 24 Y N 1.524 121.707 120.300 -0.195 0.000 2.220 24 Y HA -0.061 4.491 4.550 0.002 0.000 0.291 24 Y C 2.588 178.247 175.900 -0.402 0.000 1.129 24 Y CA 1.054 58.857 58.100 -0.495 0.000 1.161 24 Y CB 0.283 38.074 38.460 -1.116 0.000 0.997 24 Y HN -0.042 nan 8.280 nan 0.000 0.522 25 K N 0.602 120.975 120.400 -0.045 0.000 2.097 25 K HA -0.245 4.076 4.320 0.002 0.000 0.206 25 K C 1.912 178.590 176.600 0.130 0.000 1.049 25 K CA 1.716 58.111 56.287 0.180 0.000 0.933 25 K CB -0.058 32.612 32.500 0.283 0.000 0.717 25 K HN 0.279 nan 8.250 nan 0.000 0.442 26 E N -0.933 119.349 120.200 0.136 0.000 2.208 26 E HA -0.109 4.242 4.350 0.002 0.000 0.193 26 E C 0.915 177.482 176.600 -0.056 0.000 0.988 26 E CA 0.813 57.257 56.400 0.072 0.000 0.828 26 E CB 0.100 29.870 29.700 0.116 0.000 0.763 26 E HN 0.306 nan 8.360 nan 0.000 0.478 27 F N -0.087 119.816 119.950 -0.079 0.000 2.727 27 F HA 0.222 4.750 4.527 0.001 0.000 0.302 27 F C 0.984 176.742 175.800 -0.071 0.000 1.097 27 F CA -0.376 57.567 58.000 -0.095 0.000 1.330 27 F CB 0.744 39.640 39.000 -0.173 0.000 1.084 27 F HN -0.192 nan 8.300 nan 0.000 0.578 28 S N -0.113 115.643 115.700 0.093 0.000 2.603 28 S HA 0.238 4.709 4.470 0.002 0.000 0.268 28 S C 0.299 174.955 174.600 0.093 0.000 1.317 28 S CA -0.249 58.022 58.200 0.119 0.000 1.012 28 S CB 0.770 64.111 63.200 0.235 0.000 0.926 28 S HN -0.013 nan 8.310 nan 0.000 0.539 29 T N 2.499 117.119 114.554 0.110 0.000 2.749 29 T HA 0.257 4.608 4.350 0.002 0.000 0.287 29 T C -0.132 174.632 174.700 0.107 0.000 0.970 29 T CA -0.490 61.664 62.100 0.091 0.000 0.980 29 T CB 0.785 69.710 68.868 0.095 0.000 0.924 29 T HN 0.638 nan 8.240 nan 0.000 0.456 30 E N 3.431 123.683 120.200 0.088 0.000 2.229 30 E HA 0.307 4.658 4.350 0.002 0.000 0.283 30 E C 0.348 176.998 176.600 0.083 0.000 1.030 30 E CA -0.647 55.805 56.400 0.087 0.000 0.836 30 E CB 0.406 30.148 29.700 0.070 0.000 1.068 30 E HN 0.596 nan 8.360 nan 0.000 0.401 31 L N 1.670 122.946 121.223 0.089 0.000 2.766 31 L HA 0.428 4.769 4.340 0.002 0.000 0.241 31 L C 0.210 177.142 176.870 0.103 0.000 1.080 31 L CA -0.384 54.515 54.840 0.097 0.000 0.909 31 L CB -0.219 41.909 42.059 0.115 0.000 1.277 31 L HN 0.484 nan 8.230 nan 0.000 0.510 32 N N 1.579 120.338 118.700 0.098 0.000 2.696 32 N HA -0.250 4.491 4.740 0.002 0.000 0.249 32 N C 0.104 175.702 175.510 0.147 0.000 1.090 32 N CA 1.570 54.684 53.050 0.107 0.000 0.716 32 N CB -1.207 37.329 38.487 0.082 0.000 1.020 32 N HN 0.761 nan 8.380 nan 0.000 0.548 33 M N -0.166 119.549 119.600 0.192 0.000 2.185 33 M HA 0.195 4.676 4.480 0.002 0.000 0.357 33 M C -0.444 176.114 176.300 0.431 0.000 1.260 33 M CA 0.287 55.751 55.300 0.272 0.000 1.124 33 M CB 0.763 33.538 32.600 0.292 0.000 1.600 33 M HN 0.035 nan 8.290 nan 0.000 0.467 34 T N 3.946 118.700 114.554 0.332 0.000 2.888 34 T HA 0.674 5.025 4.350 0.002 0.000 0.284 34 T C -0.742 174.074 174.700 0.193 0.000 1.017 34 T CA -0.753 61.542 62.100 0.325 0.000 1.022 34 T CB 1.345 70.332 68.868 0.199 0.000 1.013 34 T HN 0.644 nan 8.240 nan 0.000 0.465 35 R N 1.490 122.102 120.500 0.186 0.000 2.561 35 R HA 0.546 4.887 4.340 0.002 0.000 0.297 35 R C -0.890 175.540 176.300 0.217 0.000 0.969 35 R CA -0.677 55.443 56.100 0.033 0.000 0.879 35 R CB 1.346 31.506 30.300 -0.234 0.000 1.178 35 R HN 0.691 nan 8.270 nan 0.000 0.445 36 E N 1.470 121.741 120.200 0.118 0.000 2.265 36 E HA 0.520 4.871 4.350 0.002 0.000 0.262 36 E C -1.236 175.381 176.600 0.029 0.000 0.889 36 E CA -0.279 56.225 56.400 0.173 0.000 0.789 36 E CB 1.284 31.060 29.700 0.127 0.000 1.221 36 E HN 0.623 nan 8.360 nan 0.000 0.414 37 S N 2.727 118.454 115.700 0.045 0.000 2.569 37 S HA 0.348 4.819 4.470 0.002 0.000 0.280 37 S C -0.120 174.534 174.600 0.090 0.000 1.111 37 S CA -0.970 57.130 58.200 -0.166 0.000 0.887 37 S CB 1.417 64.212 63.200 -0.675 0.000 1.095 37 S HN 0.785 nan 8.310 nan 0.000 0.476 38 N N 0.784 119.499 118.700 0.026 0.000 2.735 38 N HA -0.191 4.550 4.740 0.002 0.000 0.248 38 N C 0.760 176.362 175.510 0.153 0.000 1.083 38 N CA 1.123 54.229 53.050 0.094 0.000 0.703 38 N CB -1.134 37.441 38.487 0.146 0.000 1.005 38 N HN 1.330 nan 8.380 nan 0.000 0.550 39 G N -2.770 106.107 108.800 0.128 0.000 2.184 39 G HA2 -0.300 3.660 3.960 0.002 0.000 0.264 39 G HA3 -0.300 3.660 3.960 0.002 0.000 0.264 39 G C -0.006 174.982 174.900 0.146 0.000 0.975 39 G CA 0.374 45.544 45.100 0.116 0.000 0.642 39 G HN 0.574 nan 8.290 nan 0.000 0.536 40 V N 0.696 120.758 119.914 0.246 0.000 2.378 40 V HA 0.530 4.651 4.120 0.002 0.000 0.288 40 V C 0.287 176.548 176.094 0.278 0.000 1.016 40 V CA -0.896 61.528 62.300 0.206 0.000 0.840 40 V CB 1.739 33.610 31.823 0.080 0.000 0.994 40 V HN 0.308 nan 8.190 nan 0.000 0.431 41 K N 4.050 124.544 120.400 0.158 0.000 2.264 41 K HA 0.610 4.931 4.320 0.002 0.000 0.277 41 K C -1.055 175.625 176.600 0.133 0.000 1.067 41 K CA -0.369 56.023 56.287 0.175 0.000 0.900 41 K CB 1.343 33.925 32.500 0.138 0.000 1.124 41 K HN 0.538 nan 8.250 nan 0.000 0.469 42 V N 3.939 123.958 119.914 0.175 0.000 2.394 42 V HA 0.271 4.392 4.120 0.002 0.000 0.282 42 V C -0.151 176.185 176.094 0.405 0.000 1.031 42 V CA -0.622 61.796 62.300 0.198 0.000 0.881 42 V CB 1.598 33.461 31.823 0.066 0.000 0.982 42 V HN 0.784 nan 8.190 nan 0.000 0.451 43 T N 6.022 120.773 114.554 0.328 0.000 2.823 43 T HA 0.566 4.917 4.350 0.002 0.000 0.279 43 T C -0.239 174.591 174.700 0.217 0.000 0.998 43 T CA -0.283 61.993 62.100 0.293 0.000 0.994 43 T CB 1.510 70.499 68.868 0.202 0.000 0.960 43 T HN 0.400 nan 8.240 nan 0.000 0.448 44 I N 4.164 124.776 120.570 0.069 0.000 2.388 44 I HA 0.233 4.404 4.170 0.002 0.000 0.281 44 I C 0.613 176.734 176.117 0.007 0.000 1.046 44 I CA -0.447 60.822 61.300 -0.052 0.000 1.187 44 I CB 0.725 38.502 38.000 -0.371 0.000 1.351 44 I HN 0.643 nan 8.210 nan 0.000 0.472 45 N N 3.990 122.692 118.700 0.004 0.000 2.242 45 N HA 0.013 4.754 4.740 0.002 0.000 0.198 45 N C -0.080 175.444 175.510 0.024 0.000 1.042 45 N CA 0.700 53.756 53.050 0.011 0.000 0.964 45 N CB 0.136 38.605 38.487 -0.029 0.000 1.156 45 N HN 0.478 nan 8.380 nan 0.000 0.503 46 D N 0.637 121.035 120.400 -0.002 0.000 2.302 46 D HA 0.295 4.936 4.640 0.002 0.000 0.248 46 D C -0.570 175.805 176.300 0.126 0.000 1.094 46 D CA -0.078 53.992 54.000 0.116 0.000 0.897 46 D CB 2.103 43.075 40.800 0.286 0.000 1.200 46 D HN -0.149 nan 8.370 nan 0.000 0.429 47 V N 3.448 123.470 119.914 0.180 0.000 2.789 47 V HA 0.724 4.845 4.120 0.002 0.000 0.311 47 V C -1.064 175.135 176.094 0.175 0.000 1.073 47 V CA -0.522 61.868 62.300 0.149 0.000 0.921 47 V CB 1.779 33.683 31.823 0.136 0.000 1.009 47 V HN 0.555 nan 8.190 nan 0.000 0.426 48 I N 4.167 124.826 120.570 0.148 0.000 2.842 48 I HA 0.597 4.768 4.170 0.002 0.000 0.296 48 I C -1.457 174.713 176.117 0.088 0.000 1.538 48 I CA -0.020 61.353 61.300 0.121 0.000 0.994 48 I CB 2.391 40.465 38.000 0.123 0.000 1.372 48 I HN 0.748 nan 8.210 nan 0.000 0.478 49 S N 4.016 119.757 115.700 0.068 0.000 2.649 49 S HA 0.290 4.761 4.470 0.002 0.000 0.274 49 S C -0.065 174.574 174.600 0.064 0.000 1.176 49 S CA -0.615 57.627 58.200 0.069 0.000 0.988 49 S CB 1.372 64.617 63.200 0.075 0.000 1.071 49 S HN 0.733 nan 8.310 nan 0.000 0.478 50 D N 3.589 124.032 120.400 0.072 0.000 2.265 50 D HA 0.065 4.706 4.640 0.002 0.000 0.208 50 D C 1.801 178.156 176.300 0.091 0.000 0.977 50 D CA 2.145 56.183 54.000 0.063 0.000 0.871 50 D CB -0.102 40.746 40.800 0.080 0.000 0.925 50 D HN 1.137 nan 8.370 nan 0.000 0.485 51 G N 0.144 109.016 108.800 0.120 0.000 2.363 51 G HA2 -0.401 3.560 3.960 0.002 0.000 0.238 51 G HA3 -0.401 3.560 3.960 0.002 0.000 0.238 51 G C 1.435 176.486 174.900 0.252 0.000 1.062 51 G CA 0.844 46.043 45.100 0.165 0.000 0.629 51 G HN 0.407 nan 8.290 nan 0.000 0.514 52 R N 1.046 121.653 120.500 0.177 0.000 2.140 52 R HA 0.352 4.692 4.340 0.002 0.000 0.200 52 R C 1.222 177.561 176.300 0.066 0.000 1.069 52 R CA 2.077 58.238 56.100 0.102 0.000 1.088 52 R CB -0.322 30.038 30.300 0.099 0.000 1.012 52 R HN 0.748 nan 8.270 nan 0.000 0.500 53 T N -0.334 114.271 114.554 0.085 0.000 2.893 53 T HA 0.575 4.926 4.350 0.002 0.000 0.291 53 T C -1.465 173.277 174.700 0.070 0.000 1.028 53 T CA -0.834 61.305 62.100 0.065 0.000 0.995 53 T CB 1.138 70.027 68.868 0.035 0.000 1.051 53 T HN 0.082 nan 8.240 nan 0.000 0.470 54 L N 3.557 124.789 121.223 0.016 0.000 2.333 54 L HA 0.815 5.156 4.340 0.002 0.000 0.280 54 L C -0.830 175.993 176.870 -0.078 0.000 1.004 54 L CA 0.032 54.839 54.840 -0.056 0.000 0.820 54 L CB 1.962 43.911 42.059 -0.183 0.000 1.247 54 L HN 0.771 nan 8.230 nan 0.000 0.416 55 S N 5.928 121.629 115.700 0.001 0.000 2.521 55 S HA 0.755 5.226 4.470 0.002 0.000 0.295 55 S C -0.602 173.993 174.600 -0.009 0.000 1.098 55 S CA -0.577 57.646 58.200 0.039 0.000 0.999 55 S CB 1.637 64.996 63.200 0.265 0.000 1.034 55 S HN 0.618 nan 8.310 nan 0.000 0.483 56 I N 1.288 121.755 120.570 -0.173 0.000 2.769 56 I HA 0.479 4.650 4.170 0.002 0.000 0.298 56 I C -0.771 175.140 176.117 -0.344 0.000 1.128 56 I CA -0.254 60.886 61.300 -0.268 0.000 1.031 56 I CB 2.687 40.412 38.000 -0.459 0.000 1.235 56 I HN 0.525 nan 8.210 nan 0.000 0.423 57 T N 4.969 119.317 114.554 -0.344 0.000 2.841 57 T HA 0.673 5.024 4.350 0.002 0.000 0.283 57 T C -1.501 173.078 174.700 -0.202 0.000 1.000 57 T CA -0.311 61.526 62.100 -0.439 0.000 0.977 57 T CB 1.194 69.659 68.868 -0.672 0.000 0.979 57 T HN 0.467 nan 8.240 nan 0.000 0.446 58 Y N -0.437 119.736 120.300 -0.212 0.000 2.625 58 Y HA 0.819 5.369 4.550 0.000 0.000 0.338 58 Y C -0.760 175.139 175.900 -0.002 0.000 1.123 58 Y CA -1.211 56.846 58.100 -0.072 0.000 1.046 58 Y CB 0.831 39.310 38.460 0.032 0.000 1.299 58 Y HN 0.477 nan 8.280 nan 0.000 0.464 59 S N 1.664 117.514 115.700 0.251 0.000 2.607 59 S HA 0.768 5.239 4.470 0.002 0.000 0.303 59 S C -1.772 173.033 174.600 0.341 0.000 1.086 59 S CA -0.746 57.577 58.200 0.205 0.000 0.995 59 S CB 2.053 65.317 63.200 0.106 0.000 1.084 59 S HN 0.817 nan 8.310 nan 0.000 0.507 60 L N 1.672 123.056 121.223 0.268 0.000 2.476 60 L HA 0.581 4.922 4.340 0.002 0.000 0.269 60 L C -1.386 175.582 176.870 0.163 0.000 0.965 60 L CA -0.022 54.938 54.840 0.199 0.000 0.845 60 L CB 1.505 43.695 42.059 0.219 0.000 1.259 60 L HN 0.757 nan 8.230 nan 0.000 0.403 61 E N 2.822 123.086 120.200 0.107 0.000 2.248 61 E HA 0.707 5.058 4.350 0.002 0.000 0.267 61 E C -1.416 175.231 176.600 0.078 0.000 0.877 61 E CA -0.655 55.803 56.400 0.097 0.000 0.759 61 E CB 2.305 32.056 29.700 0.084 0.000 1.182 61 E HN 0.546 nan 8.360 nan 0.000 0.418 62 S N 0.977 116.724 115.700 0.078 0.000 2.732 62 S HA 0.249 4.719 4.470 0.002 0.000 0.293 62 S C -0.333 174.304 174.600 0.062 0.000 1.159 62 S CA -0.590 57.650 58.200 0.067 0.000 0.847 62 S CB 1.231 64.466 63.200 0.059 0.000 1.169 62 S HN 0.492 nan 8.310 nan 0.000 0.501 63 E N 0.922 121.157 120.200 0.058 0.000 2.444 63 E HA 0.175 4.526 4.350 0.002 0.000 0.191 63 E C -0.479 176.145 176.600 0.041 0.000 1.041 63 E CA 0.121 56.550 56.400 0.048 0.000 0.883 63 E CB 0.231 29.960 29.700 0.049 0.000 1.024 63 E HN 0.559 nan 8.360 nan 0.000 0.470 64 Q N -1.032 118.795 119.800 0.045 0.000 2.964 64 Q HA 0.126 4.467 4.340 0.002 0.000 0.215 64 Q C -1.880 174.149 176.000 0.049 0.000 1.019 64 Q CA -0.560 55.268 55.803 0.041 0.000 0.990 64 Q CB -0.259 28.501 28.738 0.037 0.000 2.131 64 Q HN -0.254 nan 8.270 nan 0.000 0.522 65 D N 2.414 122.842 120.400 0.047 0.000 2.417 65 D HA 0.105 4.746 4.640 0.002 0.000 0.250 65 D C 0.491 176.830 176.300 0.066 0.000 1.166 65 D CA -0.017 54.021 54.000 0.063 0.000 0.881 65 D CB 0.867 41.698 40.800 0.051 0.000 1.164 65 D HN 0.530 nan 8.370 nan 0.000 0.467 66 L N 2.349 123.637 121.223 0.110 0.000 2.418 66 L HA 0.178 4.519 4.340 0.002 0.000 0.218 66 L C 1.682 178.593 176.870 0.068 0.000 1.125 66 L CA 1.109 55.988 54.840 0.064 0.000 0.835 66 L CB -1.901 40.183 42.059 0.043 0.000 0.953 66 L HN 0.748 nan 8.230 nan 0.000 0.454 67 G N 0.324 109.201 108.800 0.129 0.000 2.539 67 G HA2 -0.312 3.649 3.960 0.002 0.000 0.256 67 G HA3 -0.312 3.649 3.960 0.002 0.000 0.256 67 G C 0.562 175.572 174.900 0.183 0.000 1.233 67 G CA 0.262 45.428 45.100 0.111 0.000 0.936 67 G HN 0.227 nan 8.290 nan 0.000 0.571 68 D N 0.357 120.829 120.400 0.120 0.000 2.324 68 D HA 0.148 4.789 4.640 0.002 0.000 0.212 68 D C 0.185 176.559 176.300 0.122 0.000 0.984 68 D CA 0.831 54.915 54.000 0.140 0.000 0.885 68 D CB 0.335 41.180 40.800 0.074 0.000 0.996 68 D HN 0.322 nan 8.370 nan 0.000 0.505 69 D N 0.951 121.369 120.400 0.029 0.000 2.621 69 D HA 0.197 4.838 4.640 0.002 0.000 0.274 69 D C -2.596 173.645 176.300 -0.098 0.000 1.215 69 D CA -1.182 52.803 54.000 -0.024 0.000 0.810 69 D CB 2.126 42.924 40.800 -0.004 0.000 1.248 69 D HN -0.006 nan 8.370 nan 0.000 0.517 70 P HA 0.206 nan 4.420 nan 0.000 0.269 70 P C 0.097 177.300 177.300 -0.162 0.000 1.209 70 P CA -0.130 62.832 63.100 -0.230 0.000 0.776 70 P CB 1.215 32.672 31.700 -0.405 0.000 0.876 71 I N 3.377 123.876 120.570 -0.119 0.000 2.355 71 I HA 0.242 4.413 4.170 0.002 0.000 0.288 71 I C 0.250 176.310 176.117 -0.095 0.000 0.999 71 I CA -0.988 60.263 61.300 -0.082 0.000 1.163 71 I CB 1.044 39.013 38.000 -0.053 0.000 1.316 71 I HN 0.094 nan 8.210 nan 0.000 0.454 72 I N 7.311 127.832 120.570 -0.081 0.000 2.505 72 I HA 0.117 4.288 4.170 0.002 0.000 0.287 72 I C 0.241 176.324 176.117 -0.057 0.000 1.104 72 I CA 0.026 61.265 61.300 -0.102 0.000 1.387 72 I CB 0.187 38.151 38.000 -0.060 0.000 1.404 72 I HN 0.374 nan 8.210 nan 0.000 0.528 73 L N 7.003 128.185 121.223 -0.068 0.000 2.281 73 L HA 0.679 5.020 4.340 0.002 0.000 0.285 73 L C 0.823 177.685 176.870 -0.013 0.000 1.074 73 L CA 0.028 54.853 54.840 -0.025 0.000 0.817 73 L CB 0.934 42.984 42.059 -0.016 0.000 1.168 73 L HN 0.891 nan 8.230 nan 0.000 0.434 74 G N 2.242 111.056 108.800 0.023 0.000 2.260 74 G HA2 0.392 4.353 3.960 0.002 0.000 0.250 74 G HA3 0.392 4.353 3.960 0.002 0.000 0.250 74 G C -0.855 174.107 174.900 0.103 0.000 1.340 74 G CA -0.248 44.880 45.100 0.047 0.000 1.056 74 G HN 0.924 nan 8.290 nan 0.000 0.471 75 G N -1.405 107.498 108.800 0.171 0.000 2.655 75 G HA2 0.641 4.601 3.960 0.002 0.000 0.296 75 G HA3 0.641 4.601 3.960 0.002 0.000 0.296 75 G C -1.920 173.218 174.900 0.396 0.000 1.485 75 G CA -0.035 45.210 45.100 0.240 0.000 0.869 75 G HN 1.528 nan 8.290 nan 0.000 0.540 76 L N 1.312 122.737 121.223 0.337 0.000 2.292 76 L HA 0.719 5.060 4.340 0.002 0.000 0.284 76 L C -0.987 175.997 176.870 0.190 0.000 1.065 76 L CA -0.569 54.442 54.840 0.285 0.000 0.806 76 L CB 1.262 43.298 42.059 -0.037 0.000 1.175 76 L HN 0.423 nan 8.230 nan 0.000 0.431 77 D N 5.750 126.290 120.400 0.233 0.000 2.757 77 D HA 0.384 5.025 4.640 0.002 0.000 0.249 77 D C -0.539 175.875 176.300 0.189 0.000 1.168 77 D CA -0.086 54.014 54.000 0.166 0.000 0.870 77 D CB 2.239 43.126 40.800 0.145 0.000 1.411 77 D HN 0.404 nan 8.370 nan 0.000 0.525 78 I N 2.734 123.381 120.570 0.128 0.000 2.325 78 I HA 0.120 4.291 4.170 0.002 0.000 0.291 78 I C 0.581 176.736 176.117 0.063 0.000 1.019 78 I CA -0.646 60.728 61.300 0.123 0.000 1.302 78 I CB 0.762 38.810 38.000 0.080 0.000 1.401 78 I HN 0.122 nan 8.210 nan 0.000 0.485 79 M N 5.283 124.919 119.600 0.060 0.000 2.260 79 M HA -0.021 4.460 4.480 0.002 0.000 0.348 79 M C 0.845 177.124 176.300 -0.035 0.000 1.342 79 M CA 0.740 56.046 55.300 0.010 0.000 1.040 79 M CB -0.653 31.955 32.600 0.014 0.000 1.810 79 M HN 0.584 nan 8.290 nan 0.000 0.453 80 D N 0.190 120.540 120.400 -0.083 0.000 3.012 80 D HA -0.151 4.490 4.640 0.002 0.000 0.222 80 D C -0.145 176.030 176.300 -0.209 0.000 1.167 80 D CA 1.025 54.922 54.000 -0.172 0.000 0.854 80 D CB -0.490 40.251 40.800 -0.098 0.000 1.107 80 D HN 0.837 nan 8.370 nan 0.000 0.421 81 A N -0.162 122.585 122.820 -0.123 0.000 2.483 81 A HA 0.155 4.476 4.320 0.002 0.000 0.238 81 A C 1.223 178.750 177.584 -0.096 0.000 1.070 81 A CA 0.281 52.297 52.037 -0.034 0.000 0.770 81 A CB 0.490 19.500 19.000 0.016 0.000 1.008 81 A HN 0.316 nan 8.150 nan 0.000 0.497 82 H N 2.031 121.156 119.070 0.092 0.000 2.347 82 H HA 0.107 4.664 4.556 0.002 0.000 0.321 82 H C 1.690 177.075 175.328 0.094 0.000 1.075 82 H CA 1.081 57.184 56.048 0.091 0.000 1.454 82 H CB -0.354 29.470 29.762 0.105 0.000 1.477 82 H HN 0.753 nan 8.280 nan 0.000 0.571 83 G N -0.080 108.875 108.800 0.259 0.000 2.563 83 G HA2 0.364 4.325 3.960 0.002 0.000 0.283 83 G HA3 0.364 4.325 3.960 0.002 0.000 0.283 83 G C -0.569 174.337 174.900 0.010 0.000 1.309 83 G CA 0.096 45.318 45.100 0.204 0.000 1.022 83 G HN 0.501 nan 8.290 nan 0.000 0.501 84 S N -1.789 113.898 115.700 -0.022 0.000 2.537 84 S HA 0.727 5.198 4.470 0.002 0.000 0.270 84 S C -0.500 174.072 174.600 -0.046 0.000 1.142 84 S CA 0.049 58.123 58.200 -0.211 0.000 0.870 84 S CB 1.596 64.752 63.200 -0.074 0.000 1.112 84 S HN 1.576 nan 8.310 nan 0.000 0.466 85 S N 1.217 116.876 115.700 -0.068 0.000 2.709 85 S HA 1.048 5.519 4.470 0.002 0.000 0.302 85 S C 0.176 174.792 174.600 0.027 0.000 1.127 85 S CA -0.457 57.784 58.200 0.067 0.000 0.905 85 S CB 1.245 64.554 63.200 0.182 0.000 1.151 85 S HN 2.041 nan 8.310 nan 0.000 0.510 86 G N -0.546 108.277 108.800 0.039 0.000 2.488 86 G HA2 0.623 4.584 3.960 0.002 0.000 0.301 86 G HA3 0.623 4.584 3.960 0.002 0.000 0.301 86 G C -1.522 173.390 174.900 0.020 0.000 1.339 86 G CA -0.547 44.563 45.100 0.017 0.000 0.803 86 G HN 0.927 nan 8.290 nan 0.000 0.482 87 S N -2.181 113.522 115.700 0.004 0.000 2.570 87 S HA 0.878 5.349 4.470 0.002 0.000 0.270 87 S C -0.438 174.156 174.600 -0.010 0.000 1.149 87 S CA 0.027 58.228 58.200 0.002 0.000 0.837 87 S CB 2.029 65.228 63.200 -0.001 0.000 1.124 87 S HN 1.845 nan 8.310 nan 0.000 0.465 88 G N 1.537 110.336 108.800 -0.001 0.000 2.746 88 G HA2 0.636 4.597 3.960 0.002 0.000 0.297 88 G HA3 0.636 4.597 3.960 0.002 0.000 0.297 88 G C -2.006 172.896 174.900 0.003 0.000 1.426 88 G CA -0.559 44.544 45.100 0.005 0.000 0.989 88 G HN 0.521 nan 8.290 nan 0.000 0.520 89 K N 0.611 121.001 120.400 -0.017 0.000 2.281 89 K HA 0.815 5.136 4.320 0.002 0.000 0.242 89 K C -0.591 176.004 176.600 -0.008 0.000 0.971 89 K CA -0.792 55.476 56.287 -0.032 0.000 0.834 89 K CB 2.590 35.033 32.500 -0.096 0.000 1.181 89 K HN 0.493 nan 8.250 nan 0.000 0.435 90 M N 0.826 120.431 119.600 0.008 0.000 2.520 90 M HA 0.316 4.797 4.480 0.002 0.000 0.280 90 M C -1.795 174.566 176.300 0.102 0.000 1.232 90 M CA -0.371 54.959 55.300 0.050 0.000 0.892 90 M CB 2.660 35.330 32.600 0.115 0.000 1.728 90 M HN 0.625 nan 8.290 nan 0.000 0.475 91 T N 2.553 117.217 114.554 0.183 0.000 2.933 91 T HA 0.370 4.721 4.350 0.002 0.000 0.305 91 T C -1.490 173.296 174.700 0.144 0.000 1.092 91 T CA -0.649 61.544 62.100 0.156 0.000 1.008 91 T CB 1.899 70.764 68.868 -0.006 0.000 1.102 91 T HN 0.699 nan 8.240 nan 0.000 0.469 92 K N 2.749 123.106 120.400 -0.072 0.000 2.270 92 K HA 0.441 4.762 4.320 0.002 0.000 0.276 92 K C 0.587 177.021 176.600 -0.275 0.000 1.023 92 K CA -0.153 55.747 56.287 -0.645 0.000 0.955 92 K CB 1.137 33.368 32.500 -0.449 0.000 0.975 92 K HN 0.421 nan 8.250 nan 0.000 0.471 93 V N 1.574 121.283 119.914 -0.343 0.000 3.480 93 V HA 0.247 4.368 4.120 0.002 0.000 0.263 93 V C -0.179 175.813 176.094 -0.170 0.000 1.442 93 V CA 0.639 62.837 62.300 -0.171 0.000 1.053 93 V CB 1.136 32.858 31.823 -0.168 0.000 0.846 93 V HN 0.797 nan 8.190 nan 0.000 0.440 94 T N 0.637 115.055 114.554 -0.226 0.000 2.802 94 T HA 0.359 4.710 4.350 0.002 0.000 0.311 94 T C -0.215 174.386 174.700 -0.165 0.000 1.405 94 T CA 0.261 62.276 62.100 -0.142 0.000 1.016 94 T CB 1.881 70.693 68.868 -0.094 0.000 1.352 94 T HN 0.390 nan 8.240 nan 0.000 0.498 95 E N 0.758 120.914 120.200 -0.073 0.000 2.472 95 E HA 0.000 4.351 4.350 0.002 0.000 0.200 95 E C 0.967 177.598 176.600 0.050 0.000 1.046 95 E CA 0.842 57.235 56.400 -0.011 0.000 0.871 95 E CB -0.033 29.681 29.700 0.023 0.000 0.806 95 E HN 0.337 nan 8.360 nan 0.000 0.533 96 K N 0.277 120.692 120.400 0.026 0.000 2.402 96 K HA 0.267 4.588 4.320 0.002 0.000 0.204 96 K C -0.251 176.399 176.600 0.083 0.000 1.056 96 K CA -0.036 56.295 56.287 0.073 0.000 1.069 96 K CB 0.948 33.478 32.500 0.049 0.000 0.888 96 K HN -0.023 nan 8.250 nan 0.000 0.546 97 K N 0.354 120.752 120.400 -0.003 0.000 2.378 97 K HA 0.449 4.770 4.320 0.002 0.000 0.252 97 K C -1.423 175.087 176.600 -0.150 0.000 0.931 97 K CA -0.484 55.799 56.287 -0.007 0.000 0.794 97 K CB 1.802 34.274 32.500 -0.047 0.000 1.181 97 K HN -0.138 nan 8.250 nan 0.000 0.425 98 Y N 0.620 120.932 120.300 0.020 0.000 2.457 98 Y HA 0.469 5.019 4.550 -0.000 0.000 0.343 98 Y C -0.685 175.204 175.900 -0.019 0.000 0.994 98 Y CA -1.080 57.034 58.100 0.023 0.000 1.031 98 Y CB 2.039 40.531 38.460 0.054 0.000 1.246 98 Y HN 0.351 nan 8.280 nan 0.000 0.449 99 V N 0.531 120.493 119.914 0.079 0.000 2.715 99 V HA 1.110 5.231 4.120 0.002 0.000 0.310 99 V C -0.333 175.576 176.094 -0.307 0.000 1.054 99 V CA -0.320 61.897 62.300 -0.138 0.000 0.928 99 V CB 1.408 33.160 31.823 -0.117 0.000 1.007 99 V HN 0.891 nan 8.190 nan 0.000 0.437 100 G N 2.693 110.954 108.800 -0.898 0.000 2.721 100 G HA2 0.700 4.661 3.960 0.002 0.000 0.296 100 G HA3 0.700 4.661 3.960 0.002 0.000 0.296 100 G C -1.545 172.821 174.900 -0.890 0.000 1.383 100 G CA -0.715 43.860 45.100 -0.874 0.000 0.788 100 G HN 1.183 nan 8.290 nan 0.000 0.500 101 M N 0.908 120.272 119.600 -0.393 0.000 2.326 101 M HA 0.654 5.135 4.480 0.002 0.000 0.292 101 M C -1.541 174.706 176.300 -0.088 0.000 1.081 101 M CA -0.959 54.157 55.300 -0.306 0.000 0.919 101 M CB 2.163 34.505 32.600 -0.430 0.000 1.634 101 M HN 0.797 nan 8.290 nan 0.000 0.451 102 V N 3.471 123.306 119.914 -0.131 0.000 2.628 102 V HA 0.804 4.925 4.120 0.002 0.000 0.306 102 V C -1.122 174.851 176.094 -0.202 0.000 1.045 102 V CA 0.147 62.345 62.300 -0.170 0.000 0.905 102 V CB 2.215 33.907 31.823 -0.218 0.000 0.997 102 V HN 0.949 nan 8.190 nan 0.000 0.436 103 T N 4.665 119.143 114.554 -0.128 0.000 2.841 103 T HA 0.643 4.994 4.350 0.002 0.000 0.285 103 T C -0.568 174.089 174.700 -0.072 0.000 0.991 103 T CA -0.209 61.842 62.100 -0.083 0.000 0.966 103 T CB 1.358 70.207 68.868 -0.031 0.000 0.962 103 T HN 0.960 nan 8.240 nan 0.000 0.438 104 T N 2.791 117.298 114.554 -0.077 0.000 2.861 104 T HA 0.561 4.912 4.350 0.002 0.000 0.287 104 T C -0.431 174.254 174.700 -0.026 0.000 1.003 104 T CA -0.659 61.411 62.100 -0.049 0.000 0.977 104 T CB 1.649 70.482 68.868 -0.057 0.000 0.996 104 T HN 0.441 nan 8.240 nan 0.000 0.448 105 T N 3.802 118.330 114.554 -0.043 0.000 2.786 105 T HA 0.363 4.714 4.350 0.002 0.000 0.283 105 T C 0.027 174.583 174.700 -0.240 0.000 0.992 105 T CA -0.830 61.221 62.100 -0.083 0.000 0.954 105 T CB 0.291 69.144 68.868 -0.026 0.000 0.934 105 T HN 0.735 nan 8.240 nan 0.000 0.440 106 H N 2.166 121.130 119.070 -0.177 0.000 2.508 106 H HA 0.342 4.899 4.556 0.001 0.000 0.358 106 H C -0.780 174.380 175.328 -0.280 0.000 1.212 106 H CA -0.412 55.489 56.048 -0.245 0.000 1.356 106 H CB 0.828 30.561 29.762 -0.049 0.000 1.525 106 H HN 0.805 nan 8.280 nan 0.000 0.578 107 H N -0.057 119.111 119.070 0.164 0.000 2.505 107 H HA 0.091 4.648 4.556 0.001 0.000 0.260 107 H C -0.597 174.851 175.328 0.200 0.000 1.168 107 H CA -0.606 55.499 56.048 0.095 0.000 0.945 107 H CB 0.199 29.998 29.762 0.060 0.000 1.800 107 H HN 0.576 nan 8.280 nan 0.000 0.586 108 D N 0.419 121.128 120.400 0.514 0.000 2.417 108 D HA -0.036 4.605 4.640 0.002 0.000 0.250 108 D C 1.394 177.809 176.300 0.191 0.000 1.166 108 D CA 0.368 54.577 54.000 0.348 0.000 0.881 108 D CB 1.453 42.545 40.800 0.487 0.000 1.164 108 D HN 0.111 nan 8.370 nan 0.000 0.467 109 S N 3.416 119.129 115.700 0.023 0.000 2.390 109 S HA -0.199 4.272 4.470 0.002 0.000 0.234 109 S C 0.743 175.345 174.600 0.004 0.000 1.063 109 S CA 1.089 59.279 58.200 -0.017 0.000 1.108 109 S CB -0.238 62.924 63.200 -0.063 0.000 0.975 109 S HN 0.644 nan 8.310 nan 0.000 0.442 110 N N 1.593 120.319 118.700 0.044 0.000 2.492 110 N HA 0.230 4.971 4.740 0.002 0.000 0.289 110 N C -0.509 175.117 175.510 0.193 0.000 1.133 110 N CA -0.435 52.657 53.050 0.070 0.000 0.961 110 N CB 0.784 39.297 38.487 0.043 0.000 1.186 110 N HN 0.520 nan 8.380 nan 0.000 0.493 111 K N 0.127 120.632 120.400 0.175 0.000 2.180 111 K HA 0.223 4.544 4.320 0.002 0.000 0.251 111 K C -0.488 176.216 176.600 0.172 0.000 1.014 111 K CA -0.107 56.334 56.287 0.257 0.000 0.913 111 K CB 0.851 33.470 32.500 0.199 0.000 1.008 111 K HN 0.322 nan 8.250 nan 0.000 0.490 112 K N 1.258 121.749 120.400 0.152 0.000 2.235 112 K HA 0.096 4.417 4.320 0.002 0.000 0.266 112 K C -0.276 176.366 176.600 0.069 0.000 0.980 112 K CA -0.736 55.575 56.287 0.040 0.000 0.849 112 K CB 1.607 34.058 32.500 -0.081 0.000 1.098 112 K HN 0.541 nan 8.250 nan 0.000 0.445 113 D N 2.100 122.533 120.400 0.055 0.000 2.123 113 D HA -0.067 4.574 4.640 0.002 0.000 0.200 113 D C -0.186 176.151 176.300 0.061 0.000 0.976 113 D CA 1.412 55.447 54.000 0.058 0.000 0.831 113 D CB 0.328 41.157 40.800 0.048 0.000 0.974 113 D HN 0.302 nan 8.370 nan 0.000 0.469 114 K N 0.441 120.873 120.400 0.053 0.000 2.274 114 K HA 0.478 4.799 4.320 0.002 0.000 0.262 114 K C -1.024 175.615 176.600 0.066 0.000 0.961 114 K CA -0.495 55.830 56.287 0.063 0.000 0.833 114 K CB 3.049 35.580 32.500 0.051 0.000 1.102 114 K HN -0.262 nan 8.250 nan 0.000 0.436 115 V N 4.214 124.193 119.914 0.108 0.000 2.347 115 V HA 0.179 4.300 4.120 0.002 0.000 0.280 115 V C -0.427 175.799 176.094 0.220 0.000 1.021 115 V CA -1.053 61.327 62.300 0.134 0.000 0.847 115 V CB 1.034 32.951 31.823 0.157 0.000 0.990 115 V HN 0.727 nan 8.190 nan 0.000 0.444 116 N N 6.059 124.847 118.700 0.147 0.000 2.422 116 N HA 0.510 5.251 4.740 0.002 0.000 0.264 116 N C -0.674 174.948 175.510 0.187 0.000 1.063 116 N CA -0.029 53.082 53.050 0.103 0.000 0.959 116 N CB 1.625 40.128 38.487 0.027 0.000 1.087 116 N HN 0.645 nan 8.380 nan 0.000 0.483 117 F N -0.442 119.538 119.950 0.050 0.000 2.620 117 F HA 0.675 5.203 4.527 0.001 0.000 0.320 117 F C -0.541 175.321 175.800 0.105 0.000 1.069 117 F CA -1.334 56.704 58.000 0.063 0.000 0.953 117 F CB 1.560 40.592 39.000 0.053 0.000 1.322 117 F HN 0.034 nan 8.300 nan 0.000 0.479 118 R N 1.062 121.721 120.500 0.266 0.000 2.532 118 R HA 0.201 4.542 4.340 0.002 0.000 0.297 118 R C -2.275 174.305 176.300 0.467 0.000 0.984 118 R CA -0.453 55.784 56.100 0.228 0.000 0.884 118 R CB 2.156 32.533 30.300 0.128 0.000 1.182 118 R HN 0.861 nan 8.270 nan 0.000 0.442 119 W N 4.637 126.114 121.300 0.295 0.000 2.283 119 W HA 0.327 4.987 4.660 0.001 0.000 0.317 119 W C -0.963 175.716 176.519 0.266 0.000 1.042 119 W CA -1.082 56.433 57.345 0.283 0.000 1.348 119 W CB 0.703 30.337 29.460 0.291 0.000 1.216 119 W HN 0.411 nan 8.180 nan 0.000 0.404 120 N N 7.062 125.864 118.700 0.170 0.000 2.518 120 N HA 0.338 5.079 4.740 0.002 0.000 0.254 120 N C -0.918 174.571 175.510 -0.036 0.000 0.979 120 N CA -0.367 52.715 53.050 0.054 0.000 0.930 120 N CB 1.316 39.856 38.487 0.089 0.000 1.152 120 N HN 0.293 nan 8.380 nan 0.000 0.505 121 I N 1.323 121.845 120.570 -0.081 0.000 2.359 121 I HA 0.171 4.341 4.170 0.002 0.000 0.294 121 I C 0.983 177.221 176.117 0.201 0.000 0.987 121 I CA -0.283 60.974 61.300 -0.072 0.000 1.225 121 I CB 1.208 39.037 38.000 -0.285 0.000 1.366 121 I HN 0.399 nan 8.210 nan 0.000 0.466 122 E N 4.356 124.635 120.200 0.131 0.000 2.538 122 E HA 0.428 4.779 4.350 0.002 0.000 0.207 122 E C 0.400 177.100 176.600 0.167 0.000 1.002 122 E CA -0.390 56.096 56.400 0.145 0.000 0.952 122 E CB 0.961 30.695 29.700 0.056 0.000 1.031 122 E HN 0.782 nan 8.360 nan 0.000 0.476 123 G N 1.124 110.013 108.800 0.149 0.000 2.361 123 G HA2 0.343 4.304 3.960 0.002 0.000 0.299 123 G HA3 0.343 4.304 3.960 0.002 0.000 0.299 123 G C -1.877 172.949 174.900 -0.124 0.000 1.544 123 G CA -0.921 44.219 45.100 0.067 0.000 0.860 123 G HN 0.001 nan 8.290 nan 0.000 0.610 124 I N 1.325 121.809 120.570 -0.142 0.000 2.439 124 I HA 0.372 4.543 4.170 0.002 0.000 0.283 124 I C 0.188 176.245 176.117 -0.100 0.000 1.023 124 I CA -0.761 60.428 61.300 -0.185 0.000 1.100 124 I CB 1.297 39.143 38.000 -0.256 0.000 1.238 124 I HN 0.532 nan 8.210 nan 0.000 0.445 125 E N 5.654 125.803 120.200 -0.085 0.000 2.313 125 E HA 0.488 4.839 4.350 0.002 0.000 0.272 125 E C -0.670 175.890 176.600 -0.068 0.000 1.038 125 E CA -0.530 55.836 56.400 -0.057 0.000 0.863 125 E CB 2.174 31.847 29.700 -0.045 0.000 1.060 125 E HN 0.407 nan 8.360 nan 0.000 0.402 126 I N 4.466 125.009 120.570 -0.046 0.000 2.595 126 I HA 0.155 4.326 4.170 0.002 0.000 0.275 126 I C -2.039 174.063 176.117 -0.024 0.000 1.092 126 I CA -1.683 59.593 61.300 -0.040 0.000 1.145 126 I CB 1.417 39.402 38.000 -0.025 0.000 1.276 126 I HN 0.261 nan 8.210 nan 0.000 0.497 127 P HA -0.112 nan 4.420 nan 0.000 0.217 127 P C 0.842 178.139 177.300 -0.006 0.000 1.150 127 P CA 1.200 64.291 63.100 -0.015 0.000 0.832 127 P CB 0.278 31.968 31.700 -0.016 0.000 0.787 128 D N -0.733 119.666 120.400 -0.002 0.000 2.116 128 D HA -0.177 4.464 4.640 0.002 0.000 0.193 128 D C 1.740 178.044 176.300 0.006 0.000 0.998 128 D CA 1.345 55.349 54.000 0.007 0.000 0.836 128 D CB -0.462 40.348 40.800 0.016 0.000 0.951 128 D HN 0.064 nan 8.370 nan 0.000 0.449 129 R N -0.457 120.045 120.500 0.004 0.000 2.388 129 R HA 0.130 4.471 4.340 0.002 0.000 0.247 129 R C -0.106 176.195 176.300 0.001 0.000 0.931 129 R CA -0.055 56.048 56.100 0.005 0.000 1.082 129 R CB 0.172 30.477 30.300 0.008 0.000 1.135 129 R HN -0.155 nan 8.270 nan 0.000 0.525 130 K N -0.124 120.275 120.400 -0.002 0.000 3.192 130 K HA -0.198 4.123 4.320 0.002 0.000 0.278 130 K C -1.216 175.382 176.600 -0.003 0.000 1.164 130 K CA 0.955 57.240 56.287 -0.003 0.000 0.816 130 K CB -0.999 31.501 32.500 -0.000 0.000 1.256 130 K HN 0.222 nan 8.250 nan 0.000 0.497 131 K N -0.319 120.078 120.400 -0.005 0.000 2.575 131 K HA 0.582 4.903 4.320 0.002 0.000 0.279 131 K C -1.452 175.143 176.600 -0.008 0.000 0.969 131 K CA -0.216 56.069 56.287 -0.003 0.000 0.868 131 K CB 1.618 34.118 32.500 0.000 0.000 1.457 131 K HN 0.129 nan 8.250 nan 0.000 0.426 132 S N 1.063 116.761 115.700 -0.003 0.000 2.595 132 S HA 0.608 5.079 4.470 0.002 0.000 0.281 132 S C -0.705 173.903 174.600 0.015 0.000 1.117 132 S CA -0.891 57.306 58.200 -0.005 0.000 0.873 132 S CB 1.118 64.315 63.200 -0.005 0.000 1.108 132 S HN 0.459 nan 8.310 nan 0.000 0.477 133 I N 2.398 122.985 120.570 0.027 0.000 2.307 133 I HA 0.263 4.434 4.170 0.002 0.000 0.289 133 I C 0.166 176.382 176.117 0.164 0.000 1.021 133 I CA -0.423 60.931 61.300 0.090 0.000 1.224 133 I CB 1.265 39.330 38.000 0.109 0.000 1.376 133 I HN 0.521 nan 8.210 nan 0.000 0.470 134 Q N 4.633 124.504 119.800 0.118 0.000 2.327 134 Q HA 0.640 4.981 4.340 0.002 0.000 0.254 134 Q C 0.368 176.408 176.000 0.067 0.000 0.952 134 Q CA -0.069 55.784 55.803 0.083 0.000 0.884 134 Q CB 1.966 30.698 28.738 -0.010 0.000 1.224 134 Q HN 0.946 nan 8.270 nan 0.000 0.422 135 G N 0.985 109.750 108.800 -0.059 0.000 2.344 135 G HA2 0.158 4.119 3.960 0.002 0.000 0.282 135 G HA3 0.158 4.119 3.960 0.002 0.000 0.282 135 G C -1.830 172.712 174.900 -0.597 0.000 1.281 135 G CA -0.859 43.926 45.100 -0.525 0.000 0.877 135 G HN 0.643 nan 8.290 nan 0.000 0.494 136 H N -0.801 117.796 119.070 -0.788 0.000 2.589 136 H HA 0.572 5.129 4.556 0.002 0.000 0.351 136 H C -1.216 173.743 175.328 -0.614 0.000 1.074 136 H CA -0.674 55.117 56.048 -0.429 0.000 1.203 136 H CB 1.803 31.379 29.762 -0.310 0.000 1.558 136 H HN 0.463 nan 8.280 nan 0.000 0.522 137 W N 3.171 124.440 121.300 -0.052 0.000 2.756 137 W HA 0.290 4.951 4.660 0.002 0.000 0.333 137 W C -1.101 175.266 176.519 -0.252 0.000 1.025 137 W CA -0.691 56.541 57.345 -0.189 0.000 1.246 137 W CB 1.649 30.998 29.460 -0.185 0.000 1.358 137 W HN 0.620 nan 8.180 nan 0.000 0.444 138 N N 2.248 120.822 118.700 -0.211 0.000 2.249 138 N HA 0.660 5.401 4.740 0.002 0.000 0.296 138 N C -1.602 173.706 175.510 -0.338 0.000 1.051 138 N CA -0.641 52.318 53.050 -0.153 0.000 0.815 138 N CB 2.210 40.607 38.487 -0.151 0.000 1.487 138 N HN 0.092 nan 8.380 nan 0.000 0.475 139 F N 0.765 120.777 119.950 0.104 0.000 2.529 139 F HA 0.684 5.211 4.527 0.001 0.000 0.320 139 F C -0.218 175.598 175.800 0.027 0.000 1.118 139 F CA -1.101 56.964 58.000 0.109 0.000 0.915 139 F CB 1.914 41.059 39.000 0.241 0.000 1.161 139 F HN 0.375 nan 8.300 nan 0.000 0.445 140 A N 4.944 127.810 122.820 0.076 0.000 2.310 140 A HA 0.902 5.223 4.320 0.002 0.000 0.304 140 A C -1.228 176.242 177.584 -0.189 0.000 1.231 140 A CA -0.524 51.463 52.037 -0.083 0.000 0.799 140 A CB 0.521 19.486 19.000 -0.059 0.000 1.162 140 A HN 0.805 nan 8.150 nan 0.000 0.486 141 L N -0.066 120.869 121.223 -0.481 0.000 2.540 141 L HA 0.947 5.288 4.340 0.002 0.000 0.256 141 L C -0.264 176.330 176.870 -0.460 0.000 1.001 141 L CA -0.672 53.934 54.840 -0.391 0.000 0.843 141 L CB 1.921 43.848 42.059 -0.220 0.000 1.436 141 L HN 0.490 nan 8.230 nan 0.000 0.410 142 T N -0.996 113.473 114.554 -0.143 0.000 2.856 142 T HA 0.770 5.121 4.350 0.002 0.000 0.283 142 T C -0.811 173.968 174.700 0.132 0.000 1.008 142 T CA -0.777 61.324 62.100 0.003 0.000 0.997 142 T CB 1.912 70.788 68.868 0.013 0.000 0.992 142 T HN 0.836 nan 8.240 nan 0.000 0.454 143 V N 2.908 122.971 119.914 0.247 0.000 2.513 143 V HA 0.558 4.679 4.120 0.002 0.000 0.299 143 V C -0.001 176.176 176.094 0.140 0.000 1.035 143 V CA -1.079 61.347 62.300 0.210 0.000 0.889 143 V CB 1.539 33.521 31.823 0.264 0.000 0.988 143 V HN 1.094 nan 8.190 nan 0.000 0.440 144 K N 4.111 124.574 120.400 0.106 0.000 2.368 144 K HA 0.292 4.613 4.320 0.002 0.000 0.282 144 K C 0.104 176.755 176.600 0.086 0.000 1.035 144 K CA -0.015 56.322 56.287 0.084 0.000 0.973 144 K CB 0.531 33.072 32.500 0.067 0.000 0.957 144 K HN 0.807 nan 8.250 nan 0.000 0.474 145 S N 4.740 120.489 115.700 0.082 0.000 2.565 145 S HA 0.122 4.592 4.470 0.002 0.000 0.276 145 S C 0.259 174.902 174.600 0.071 0.000 1.326 145 S CA -0.757 57.491 58.200 0.079 0.000 1.045 145 S CB 0.524 63.775 63.200 0.085 0.000 0.918 145 S HN 0.637 nan 8.310 nan 0.000 0.505 146 M N 1.422 121.062 119.600 0.066 0.000 2.252 146 M HA 0.239 4.720 4.480 0.002 0.000 0.333 146 M C -0.417 175.918 176.300 0.058 0.000 1.111 146 M CA 0.008 55.348 55.300 0.068 0.000 1.140 146 M CB 0.103 32.746 32.600 0.071 0.000 1.538 146 M HN 0.315 nan 8.290 nan 0.000 0.448 147 D N 2.615 123.050 120.400 0.059 0.000 2.414 147 D HA 0.263 4.904 4.640 0.002 0.000 0.242 147 D C -0.363 175.962 176.300 0.042 0.000 1.129 147 D CA 0.529 54.560 54.000 0.051 0.000 0.885 147 D CB 1.109 41.938 40.800 0.048 0.000 1.198 147 D HN 0.768 nan 8.370 nan 0.000 0.437 148 S N 1.017 116.745 115.700 0.048 0.000 2.549 148 S HA 0.375 4.846 4.470 0.002 0.000 0.280 148 S C -0.455 174.174 174.600 0.047 0.000 1.109 148 S CA -1.091 57.137 58.200 0.046 0.000 0.905 148 S CB 2.374 65.613 63.200 0.065 0.000 1.081 148 S HN 0.217 nan 8.310 nan 0.000 0.477 149 K N 1.891 122.313 120.400 0.036 0.000 2.284 149 K HA 0.227 4.548 4.320 0.002 0.000 0.287 149 K C -0.602 176.023 176.600 0.041 0.000 1.081 149 K CA 0.020 56.324 56.287 0.029 0.000 0.910 149 K CB 0.404 32.909 32.500 0.009 0.000 1.088 149 K HN 0.709 nan 8.250 nan 0.000 0.478 150 E N 3.454 123.682 120.200 0.046 0.000 2.171 150 E HA 0.329 4.680 4.350 0.002 0.000 0.271 150 E C -0.623 175.995 176.600 0.029 0.000 0.916 150 E CA -0.811 55.623 56.400 0.057 0.000 0.774 150 E CB 2.282 32.020 29.700 0.064 0.000 1.128 150 E HN 0.251 nan 8.360 nan 0.000 0.403 151 R N 1.241 121.758 120.500 0.028 0.000 2.637 151 R HA 0.299 4.640 4.340 0.002 0.000 0.291 151 R C -0.697 175.612 176.300 0.015 0.000 0.963 151 R CA -0.509 55.597 56.100 0.010 0.000 0.901 151 R CB 1.705 32.003 30.300 -0.003 0.000 1.160 151 R HN 0.615 nan 8.270 nan 0.000 0.457 152 T N 4.743 119.298 114.554 0.001 0.000 2.743 152 T HA 0.437 4.788 4.350 0.002 0.000 0.293 152 T C 0.388 175.092 174.700 0.007 0.000 0.945 152 T CA -0.687 61.413 62.100 0.001 0.000 1.030 152 T CB 0.174 69.033 68.868 -0.015 0.000 0.912 152 T HN 0.534 nan 8.240 nan 0.000 0.483 153 I N 1.357 121.940 120.570 0.021 0.000 2.957 153 I HA 0.979 5.150 4.170 0.002 0.000 0.310 153 I C 0.087 176.220 176.117 0.026 0.000 1.063 153 I CA -1.317 59.994 61.300 0.018 0.000 1.033 153 I CB 1.898 39.909 38.000 0.017 0.000 1.230 153 I HN 0.789 nan 8.210 nan 0.000 0.447 154 G N 0.476 109.287 108.800 0.018 0.000 3.105 154 G HA2 0.800 4.761 3.960 0.002 0.000 0.277 154 G HA3 0.800 4.761 3.960 0.002 0.000 0.277 154 G C -0.557 174.352 174.900 0.015 0.000 1.375 154 G CA -0.802 44.312 45.100 0.022 0.000 0.962 154 G HN 1.521 nan 8.290 nan 0.000 0.541 155 G N -1.760 107.049 108.800 0.015 0.000 2.528 155 G HA2 0.574 4.535 3.960 0.002 0.000 0.681 155 G HA3 0.574 4.535 3.960 0.002 0.000 0.681 155 G C -0.455 174.454 174.900 0.014 0.000 1.340 155 G CA 0.531 45.634 45.100 0.005 0.000 0.855 155 G HN 2.409 nan 8.290 nan 0.000 0.649 156 S N -0.735 114.968 115.700 0.005 0.000 2.595 156 S HA 0.935 5.406 4.470 0.002 0.000 0.270 156 S C -0.595 174.003 174.600 -0.002 0.000 1.145 156 S CA 0.366 58.572 58.200 0.011 0.000 0.825 156 S CB 1.578 64.791 63.200 0.022 0.000 1.107 156 S HN 2.224 nan 8.310 nan 0.000 0.461 157 S N 0.652 116.350 115.700 -0.003 0.000 2.540 157 S HA 0.671 5.142 4.470 0.002 0.000 0.275 157 S C -0.940 173.658 174.600 -0.005 0.000 1.123 157 S CA -0.888 57.307 58.200 -0.009 0.000 0.907 157 S CB 1.816 65.003 63.200 -0.021 0.000 1.081 157 S HN 0.887 nan 8.310 nan 0.000 0.476 158 E N 0.775 120.972 120.200 -0.005 0.000 2.284 158 E HA 0.597 4.948 4.350 0.002 0.000 0.255 158 E C -0.094 176.498 176.600 -0.013 0.000 1.052 158 E CA -0.580 55.817 56.400 -0.005 0.000 0.904 158 E CB 1.096 30.796 29.700 -0.000 0.000 1.217 158 E HN 0.620 nan 8.360 nan 0.000 0.438 159 K N 0.030 120.421 120.400 -0.015 0.000 2.009 159 K HA -0.012 4.308 4.320 0.002 0.000 0.308 159 K C 0.224 176.814 176.600 -0.017 0.000 1.515 159 K CA -0.292 55.984 56.287 -0.018 0.000 0.759 159 K CB -0.211 32.270 32.500 -0.031 0.000 3.345 159 K HN 0.246 nan 8.250 nan 0.000 1.101 160 E N 0.595 120.777 120.200 -0.030 0.000 2.527 160 E HA 0.062 4.413 4.350 0.002 0.000 0.204 160 E C 0.229 176.824 176.600 -0.007 0.000 1.132 160 E CA 1.244 57.631 56.400 -0.021 0.000 0.905 160 E CB -0.166 29.499 29.700 -0.058 0.000 0.875 160 E HN 0.677 nan 8.360 nan 0.000 0.548 161 G N -0.193 108.602 108.800 -0.007 0.000 2.155 161 G HA2 -0.122 3.839 3.960 0.002 0.000 0.130 161 G HA3 -0.122 3.839 3.960 0.002 0.000 0.130 161 G C 0.057 174.956 174.900 -0.002 0.000 1.027 161 G CA -0.276 44.824 45.100 -0.000 0.000 0.705 161 G HN 0.178 nan 8.290 nan 0.000 0.496 162 I N 0.497 121.067 120.570 0.000 0.000 2.651 162 I HA 0.203 4.374 4.170 0.002 0.000 0.259 162 I C -0.981 175.138 176.117 0.003 0.000 1.453 162 I CA -0.473 60.827 61.300 0.001 0.000 1.278 162 I CB 1.511 39.490 38.000 -0.034 0.000 1.641 162 I HN 0.369 nan 8.210 nan 0.000 0.415 163 K N 5.472 125.890 120.400 0.030 0.000 2.543 163 K HA 0.871 5.192 4.320 0.002 0.000 0.255 163 K C -1.837 174.802 176.600 0.065 0.000 0.934 163 K CA -0.506 55.800 56.287 0.032 0.000 0.810 163 K CB 2.348 34.864 32.500 0.028 0.000 1.315 163 K HN 0.364 nan 8.250 nan 0.000 0.433 164 A N 3.602 126.458 122.820 0.060 0.000 2.287 164 A HA 0.547 4.868 4.320 0.002 0.000 0.317 164 A C -1.190 176.460 177.584 0.110 0.000 1.220 164 A CA -0.921 51.181 52.037 0.109 0.000 0.835 164 A CB 0.490 19.529 19.000 0.064 0.000 1.180 164 A HN 0.756 nan 8.150 nan 0.000 0.500 165 N N 3.371 122.172 118.700 0.169 0.000 2.417 165 N HA 0.313 5.054 4.740 0.002 0.000 0.274 165 N C -0.473 175.156 175.510 0.199 0.000 0.987 165 N CA -0.607 52.528 53.050 0.141 0.000 0.912 165 N CB 1.416 39.970 38.487 0.113 0.000 1.177 165 N HN 0.525 nan 8.380 nan 0.000 0.490 166 M N 1.412 121.094 119.600 0.137 0.000 2.232 166 M HA 0.068 4.549 4.480 0.002 0.000 0.321 166 M C 1.201 177.599 176.300 0.164 0.000 1.101 166 M CA 0.786 56.183 55.300 0.161 0.000 1.181 166 M CB 0.353 32.996 32.600 0.073 0.000 1.432 166 M HN 0.628 nan 8.290 nan 0.000 0.457 167 E N 0.002 120.320 120.200 0.198 0.000 2.879 167 E HA 0.238 4.589 4.350 0.002 0.000 0.206 167 E C -0.199 176.469 176.600 0.113 0.000 0.969 167 E CA 0.054 56.537 56.400 0.138 0.000 1.496 167 E CB 1.313 31.101 29.700 0.146 0.000 1.454 167 E HN 0.490 nan 8.360 nan 0.000 0.750 168 K N 0.663 121.190 120.400 0.212 0.000 2.556 168 K HA 0.494 4.815 4.320 0.002 0.000 0.274 168 K C -2.046 174.752 176.600 0.329 0.000 0.966 168 K CA -0.546 55.859 56.287 0.197 0.000 0.865 168 K CB 3.016 35.529 32.500 0.021 0.000 1.444 168 K HN -0.056 nan 8.250 nan 0.000 0.433 169 V N 1.105 121.157 119.914 0.230 0.000 2.789 169 V HA 0.897 5.018 4.120 0.002 0.000 0.311 169 V C -1.753 174.469 176.094 0.213 0.000 1.073 169 V CA -0.316 62.112 62.300 0.214 0.000 0.921 169 V CB 1.784 33.641 31.823 0.056 0.000 1.009 169 V HN 0.891 nan 8.190 nan 0.000 0.426 170 A N 7.035 130.000 122.820 0.240 0.000 2.408 170 A HA 0.887 5.208 4.320 0.002 0.000 0.295 170 A C -1.070 176.616 177.584 0.171 0.000 1.040 170 A CA -0.620 51.536 52.037 0.200 0.000 0.707 170 A CB 1.642 20.809 19.000 0.279 0.000 1.235 170 A HN 0.858 nan 8.150 nan 0.000 0.418 171 M N 2.964 122.624 119.600 0.100 0.000 2.046 171 M HA 0.380 4.861 4.480 0.002 0.000 0.309 171 M C 0.338 176.661 176.300 0.039 0.000 0.935 171 M CA -0.361 54.987 55.300 0.081 0.000 0.915 171 M CB 1.904 34.501 32.600 -0.006 0.000 1.474 171 M HN 0.804 nan 8.290 nan 0.000 0.415 172 S N 2.168 117.880 115.700 0.020 0.000 2.694 172 S HA 0.623 5.094 4.470 0.002 0.000 0.278 172 S C -2.149 172.378 174.600 -0.122 0.000 1.152 172 S CA -1.149 57.019 58.200 -0.054 0.000 1.010 172 S CB 0.665 63.804 63.200 -0.102 0.000 1.104 172 S HN 0.415 nan 8.310 nan 0.000 0.547 173 P HA 0.183 nan 4.420 nan 0.000 0.233 173 P C 0.891 177.889 177.300 -0.505 0.000 1.167 173 P CA 0.197 63.093 63.100 -0.340 0.000 0.770 173 P CB 0.173 31.614 31.700 -0.432 0.000 0.837 174 V N -1.962 117.635 119.914 -0.529 0.000 3.484 174 V HA 0.203 4.324 4.120 0.002 0.000 0.252 174 V C 0.552 176.496 176.094 -0.251 0.000 1.282 174 V CA 1.129 63.091 62.300 -0.563 0.000 1.104 174 V CB 0.662 31.967 31.823 -0.863 0.000 0.868 174 V HN 0.207 nan 8.190 nan 0.000 0.457 175 S N -0.261 115.343 115.700 -0.161 0.000 2.636 175 S HA 0.667 5.138 4.470 0.002 0.000 0.268 175 S C -1.165 173.472 174.600 0.062 0.000 1.159 175 S CA -0.561 57.612 58.200 -0.044 0.000 0.815 175 S CB 2.002 65.185 63.200 -0.028 0.000 1.130 175 S HN 0.564 nan 8.310 nan 0.000 0.471 176 F N -0.564 119.386 119.950 0.001 0.000 2.613 176 F HA 0.888 5.416 4.527 0.002 0.000 0.310 176 F C -1.742 174.101 175.800 0.072 0.000 1.085 176 F CA -1.336 56.664 58.000 -0.001 0.000 0.945 176 F CB 1.076 40.035 39.000 -0.070 0.000 1.298 176 F HN 0.607 nan 8.300 nan 0.000 0.455 177 I N 3.819 124.559 120.570 0.283 0.000 2.433 177 I HA 0.383 4.554 4.170 0.002 0.000 0.292 177 I C -1.032 175.195 176.117 0.182 0.000 1.001 177 I CA -0.821 60.542 61.300 0.105 0.000 1.119 177 I CB 2.056 39.977 38.000 -0.132 0.000 1.289 177 I HN 0.550 nan 8.210 nan 0.000 0.438 178 L N 6.720 128.082 121.223 0.232 0.000 2.265 178 L HA 0.426 4.767 4.340 0.002 0.000 0.289 178 L C -1.041 175.979 176.870 0.250 0.000 1.033 178 L CA -0.613 54.386 54.840 0.264 0.000 0.814 178 L CB 0.460 42.680 42.059 0.269 0.000 1.203 178 L HN 0.446 nan 8.230 nan 0.000 0.423 179 Y N 3.741 124.230 120.300 0.315 0.000 2.323 179 Y HA 0.501 5.052 4.550 0.002 0.000 0.331 179 Y C 0.028 176.152 175.900 0.373 0.000 1.092 179 Y CA -0.293 57.970 58.100 0.272 0.000 1.150 179 Y CB 1.073 39.620 38.460 0.145 0.000 1.200 179 Y HN 0.492 nan 8.280 nan 0.000 0.472 180 Y N -0.013 120.467 120.300 0.299 0.000 2.895 180 Y HA 0.646 5.197 4.550 0.001 0.000 0.339 180 Y C -2.015 174.039 175.900 0.257 0.000 1.363 180 Y CA -1.884 56.352 58.100 0.228 0.000 1.085 180 Y CB 1.090 39.660 38.460 0.184 0.000 1.500 180 Y HN 0.569 nan 8.280 nan 0.000 0.442 181 N N -0.788 118.080 118.700 0.280 0.000 2.591 181 N HA 0.424 5.165 4.740 0.002 0.000 0.263 181 N C -2.284 173.409 175.510 0.306 0.000 1.308 181 N CA -1.097 52.061 53.050 0.181 0.000 0.837 181 N CB 1.931 40.447 38.487 0.048 0.000 1.548 181 N HN 0.862 nan 8.380 nan 0.000 0.493 182 Q N -0.499 119.467 119.800 0.277 0.000 2.274 182 Q HA 0.588 4.929 4.340 0.002 0.000 0.260 182 Q C -1.151 174.940 176.000 0.153 0.000 0.974 182 Q CA -0.737 55.218 55.803 0.253 0.000 0.876 182 Q CB 2.176 31.116 28.738 0.337 0.000 1.297 182 Q HN 0.620 nan 8.270 nan 0.000 0.446 183 E N 1.304 121.576 120.200 0.120 0.000 2.199 183 E HA 0.536 4.887 4.350 0.002 0.000 0.269 183 E C -1.280 175.362 176.600 0.071 0.000 0.899 183 E CA -0.937 55.513 56.400 0.084 0.000 0.772 183 E CB 2.503 32.236 29.700 0.056 0.000 1.155 183 E HN 0.419 nan 8.360 nan 0.000 0.408 184 V N 2.105 122.050 119.914 0.052 0.000 2.588 184 V HA 0.308 4.429 4.120 0.002 0.000 0.304 184 V C 0.058 176.106 176.094 -0.077 0.000 1.042 184 V CA -0.905 61.392 62.300 -0.004 0.000 0.877 184 V CB 1.595 33.420 31.823 0.004 0.000 0.996 184 V HN 0.812 nan 8.190 nan 0.000 0.425 185 S N 3.231 118.894 115.700 -0.062 0.000 2.632 185 S HA 0.283 4.754 4.470 0.002 0.000 0.267 185 S C 1.149 175.691 174.600 -0.098 0.000 1.276 185 S CA -0.057 58.108 58.200 -0.060 0.000 0.998 185 S CB 1.241 64.426 63.200 -0.025 0.000 0.953 185 S HN 0.893 nan 8.310 nan 0.000 0.547 186 K N 1.714 122.069 120.400 -0.075 0.000 2.074 186 K HA -0.031 4.290 4.320 0.002 0.000 0.209 186 K C 1.973 178.544 176.600 -0.049 0.000 1.048 186 K CA 1.935 58.177 56.287 -0.074 0.000 0.926 186 K CB -1.509 30.965 32.500 -0.044 0.000 0.713 186 K HN 0.671 nan 8.250 nan 0.000 0.444 187 G N 0.838 109.626 108.800 -0.020 0.000 2.628 187 G HA2 -0.331 3.630 3.960 0.002 0.000 0.217 187 G HA3 -0.331 3.630 3.960 0.002 0.000 0.217 187 G C 1.816 176.739 174.900 0.038 0.000 1.240 187 G CA 1.889 46.996 45.100 0.011 0.000 0.792 187 G HN 0.552 nan 8.290 nan 0.000 0.593 188 A N 0.559 123.407 122.820 0.046 0.000 1.902 188 A HA -0.029 4.292 4.320 0.002 0.000 0.217 188 A C 2.438 180.107 177.584 0.142 0.000 1.181 188 A CA 1.725 53.843 52.037 0.135 0.000 0.623 188 A CB -0.419 18.624 19.000 0.071 0.000 0.818 188 A HN 0.411 nan 8.150 nan 0.000 0.443 189 R N -0.142 120.298 120.500 -0.099 0.000 2.139 189 R HA -0.148 4.192 4.340 0.002 0.000 0.243 189 R C 1.963 178.263 176.300 -0.001 0.000 1.145 189 R CA 1.548 57.459 56.100 -0.315 0.000 0.976 189 R CB -0.304 29.566 30.300 -0.717 0.000 0.866 189 R HN 0.507 nan 8.270 nan 0.000 0.449 190 K N 0.818 121.226 120.400 0.013 0.000 2.167 190 K HA -0.132 4.189 4.320 0.002 0.000 0.203 190 K C 1.651 178.248 176.600 -0.006 0.000 1.052 190 K CA 1.339 57.636 56.287 0.017 0.000 0.956 190 K CB 0.135 32.634 32.500 -0.002 0.000 0.735 190 K HN 0.424 nan 8.250 nan 0.000 0.451 191 E N -1.034 119.159 120.200 -0.011 0.000 2.463 191 E HA -0.000 4.351 4.350 0.002 0.000 0.193 191 E C -0.633 175.537 176.600 -0.716 0.000 1.041 191 E CA -0.265 55.931 56.400 -0.340 0.000 0.879 191 E CB 0.111 29.579 29.700 -0.387 0.000 0.997 191 E HN 0.110 nan 8.360 nan 0.000 0.478 192 W N -0.046 121.317 121.300 0.104 0.000 3.479 192 W HA 0.343 5.003 4.660 0.001 0.000 0.304 192 W C -0.494 176.172 176.519 0.245 0.000 1.243 192 W CA -0.765 56.667 57.345 0.146 0.000 1.202 192 W CB 1.500 31.042 29.460 0.138 0.000 1.346 192 W HN -0.191 nan 8.180 nan 0.000 0.539 193 D N 0.753 121.402 120.400 0.416 0.000 2.520 193 D HA 0.063 4.704 4.640 0.002 0.000 0.223 193 D C 0.125 176.503 176.300 0.130 0.000 1.186 193 D CA 0.329 54.481 54.000 0.253 0.000 0.821 193 D CB 1.210 42.100 40.800 0.149 0.000 1.072 193 D HN 0.118 nan 8.370 nan 0.000 0.518 194 S N 1.143 116.975 115.700 0.220 0.000 2.386 194 S HA 0.270 4.741 4.470 0.002 0.000 0.152 194 S C -0.734 173.972 174.600 0.178 0.000 1.511 194 S CA -0.490 57.798 58.200 0.147 0.000 1.246 194 S CB -0.106 63.177 63.200 0.138 0.000 1.338 194 S HN -0.184 nan 8.310 nan 0.000 0.409 195 V N 3.265 123.291 119.914 0.185 0.000 2.432 195 V HA 0.509 4.629 4.120 0.002 0.000 0.271 195 V C -0.046 176.142 176.094 0.156 0.000 1.046 195 V CA -0.363 62.024 62.300 0.146 0.000 0.945 195 V CB 1.121 33.057 31.823 0.189 0.000 0.992 195 V HN 0.819 nan 8.190 nan 0.000 0.471 196 D N 3.974 124.421 120.400 0.079 0.000 2.686 196 D HA 0.440 5.081 4.640 0.002 0.000 0.249 196 D C -0.964 175.242 176.300 -0.156 0.000 1.260 196 D CA -0.318 53.721 54.000 0.065 0.000 0.910 196 D CB 1.980 42.849 40.800 0.114 0.000 1.323 196 D HN 0.278 nan 8.370 nan 0.000 0.561 197 V N 3.435 123.253 119.914 -0.160 0.000 2.318 197 V HA 0.425 4.546 4.120 0.002 0.000 0.271 197 V C 0.292 176.204 176.094 -0.303 0.000 1.030 197 V CA -0.739 61.435 62.300 -0.210 0.000 0.844 197 V CB 0.917 32.753 31.823 0.021 0.000 1.015 197 V HN 0.494 nan 8.190 nan 0.000 0.460 198 E N 3.936 123.960 120.200 -0.294 0.000 2.242 198 E HA 0.715 5.066 4.350 0.002 0.000 0.275 198 E C -0.973 175.535 176.600 -0.154 0.000 1.002 198 E CA -0.329 55.965 56.400 -0.178 0.000 0.841 198 E CB 1.475 31.165 29.700 -0.018 0.000 1.109 198 E HN 0.600 nan 8.360 nan 0.000 0.394 199 L N 1.642 122.795 121.223 -0.117 0.000 2.342 199 L HA 0.604 4.944 4.340 0.002 0.000 0.271 199 L C 0.007 176.896 176.870 0.032 0.000 1.008 199 L CA -0.872 53.900 54.840 -0.114 0.000 0.818 199 L CB 2.180 44.095 42.059 -0.241 0.000 1.296 199 L HN 0.364 nan 8.230 nan 0.000 0.427 200 T N 1.439 115.993 114.554 -0.000 0.000 2.863 200 T HA 0.653 5.004 4.350 0.002 0.000 0.285 200 T C -0.838 173.859 174.700 -0.004 0.000 1.009 200 T CA -0.324 61.806 62.100 0.051 0.000 0.989 200 T CB 1.929 70.813 68.868 0.026 0.000 1.004 200 T HN 0.254 nan 8.240 nan 0.000 0.455 201 V N 4.868 124.800 119.914 0.029 0.000 2.487 201 V HA 0.590 4.711 4.120 0.002 0.000 0.298 201 V C -0.152 176.021 176.094 0.131 0.000 1.028 201 V CA -0.818 61.465 62.300 -0.028 0.000 0.860 201 V CB 1.868 33.512 31.823 -0.300 0.000 0.991 201 V HN 0.748 nan 8.190 nan 0.000 0.427 202 K N 2.258 122.711 120.400 0.088 0.000 2.400 202 K HA 0.652 4.973 4.320 0.002 0.000 0.246 202 K C -1.308 175.368 176.600 0.128 0.000 0.995 202 K CA -0.865 55.506 56.287 0.141 0.000 0.840 202 K CB 2.392 34.919 32.500 0.046 0.000 1.293 202 K HN 0.891 nan 8.250 nan 0.000 0.445 203 D N -1.250 119.254 120.400 0.173 0.000 2.525 203 D HA 0.066 4.707 4.640 0.002 0.000 0.249 203 D C 0.280 176.597 176.300 0.028 0.000 1.072 203 D CA -0.563 53.481 54.000 0.073 0.000 1.067 203 D CB 0.335 41.208 40.800 0.122 0.000 1.282 203 D HN 0.481 nan 8.370 nan 0.000 0.587 204 D N -0.669 119.730 120.400 -0.003 0.000 2.417 204 D HA -0.137 4.504 4.640 0.002 0.000 0.225 204 D C 1.048 177.345 176.300 -0.005 0.000 0.983 204 D CA 0.355 54.347 54.000 -0.013 0.000 0.949 204 D CB 0.239 41.026 40.800 -0.022 0.000 0.879 204 D HN 0.125 nan 8.370 nan 0.000 0.520 205 L N -1.674 119.553 121.223 0.007 0.000 3.360 205 L HA 0.347 4.688 4.340 0.002 0.000 0.303 205 L C 1.409 178.277 176.870 -0.002 0.000 1.218 205 L CA 0.932 55.775 54.840 0.005 0.000 1.059 205 L CB 0.832 42.901 42.059 0.018 0.000 1.468 205 L HN 0.212 nan 8.230 nan 0.000 0.614 206 G N 0.028 108.825 108.800 -0.005 0.000 2.561 206 G HA2 -0.262 3.699 3.960 0.002 0.000 0.203 206 G HA3 -0.262 3.699 3.960 0.002 0.000 0.203 206 G C 0.322 175.201 174.900 -0.036 0.000 1.101 206 G CA 0.034 45.122 45.100 -0.020 0.000 0.711 206 G HN 0.444 nan 8.290 nan 0.000 0.511 207 N N 1.720 120.392 118.700 -0.046 0.000 2.503 207 N HA 0.492 5.233 4.740 0.002 0.000 0.267 207 N C -0.962 174.430 175.510 -0.196 0.000 1.214 207 N CA -0.019 52.938 53.050 -0.156 0.000 0.959 207 N CB 1.151 39.490 38.487 -0.246 0.000 1.142 207 N HN 0.321 nan 8.380 nan 0.000 0.455 208 D N 0.163 120.370 120.400 -0.322 0.000 2.269 208 D HA 0.275 4.916 4.640 0.002 0.000 0.244 208 D C -1.270 174.730 176.300 -0.501 0.000 0.992 208 D CA -0.326 53.540 54.000 -0.222 0.000 0.894 208 D CB 1.141 41.876 40.800 -0.108 0.000 1.248 208 D HN 0.375 nan 8.370 nan 0.000 0.468 209 Y N 0.568 120.910 120.300 0.069 0.000 2.326 209 Y HA 0.192 4.742 4.550 0.001 0.000 0.331 209 Y C 0.595 176.602 175.900 0.178 0.000 0.962 209 Y CA -0.690 57.485 58.100 0.125 0.000 1.167 209 Y CB 1.883 40.441 38.460 0.162 0.000 1.148 209 Y HN 0.103 nan 8.280 nan 0.000 0.463 210 S N 1.937 117.737 115.700 0.166 0.000 2.560 210 S HA 0.596 5.067 4.470 0.002 0.000 0.284 210 S C 0.441 175.056 174.600 0.024 0.000 1.327 210 S CA 0.161 58.404 58.200 0.072 0.000 1.055 210 S CB 0.559 63.745 63.200 -0.024 0.000 0.868 210 S HN 0.942 nan 8.310 nan 0.000 0.506 211 G N 1.121 109.799 108.800 -0.203 0.000 2.608 211 G HA2 0.607 4.568 3.960 0.002 0.000 0.291 211 G HA3 0.607 4.568 3.960 0.002 0.000 0.291 211 G C -1.881 172.686 174.900 -0.556 0.000 1.425 211 G CA -0.617 44.067 45.100 -0.693 0.000 0.787 211 G HN 0.550 nan 8.290 nan 0.000 0.484 212 E N -0.900 118.924 120.200 -0.626 0.000 2.311 212 E HA 0.499 4.850 4.350 0.002 0.000 0.281 212 E C 0.367 176.778 176.600 -0.316 0.000 0.905 212 E CA -0.642 55.544 56.400 -0.358 0.000 0.778 212 E CB 1.566 31.113 29.700 -0.255 0.000 1.240 212 E HN 0.903 nan 8.360 nan 0.000 0.410 213 G N 2.247 110.926 108.800 -0.203 0.000 2.670 213 G HA2 -0.085 3.876 3.960 0.002 0.000 0.233 213 G HA3 -0.085 3.876 3.960 0.002 0.000 0.233 213 G C 0.284 175.155 174.900 -0.048 0.000 1.251 213 G CA -0.121 44.921 45.100 -0.096 0.000 0.849 213 G HN 0.642 nan 8.290 nan 0.000 0.588 214 N N 0.200 118.908 118.700 0.013 0.000 2.177 214 N HA 0.278 5.019 4.740 0.002 0.000 0.218 214 N C 0.818 176.399 175.510 0.118 0.000 1.182 214 N CA 0.652 53.726 53.050 0.039 0.000 0.882 214 N CB 1.172 39.667 38.487 0.012 0.000 1.052 214 N HN 1.167 nan 8.380 nan 0.000 0.519 215 G N -0.751 108.150 108.800 0.168 0.000 2.539 215 G HA2 0.276 4.237 3.960 0.002 0.000 0.686 215 G HA3 0.276 4.237 3.960 0.002 0.000 0.686 215 G C -0.628 174.356 174.900 0.141 0.000 1.258 215 G CA -0.593 44.621 45.100 0.190 0.000 0.846 215 G HN 0.356 nan 8.290 nan 0.000 0.647 216 G N -0.970 107.788 108.800 -0.071 0.000 2.630 216 G HA2 0.933 4.894 3.960 0.002 0.000 0.296 216 G HA3 0.933 4.894 3.960 0.002 0.000 0.296 216 G C -0.641 173.926 174.900 -0.555 0.000 1.285 216 G CA 0.339 45.056 45.100 -0.638 0.000 0.958 216 G HN 1.457 nan 8.290 nan 0.000 0.479 217 S N -1.936 113.386 115.700 -0.630 0.000 2.537 217 S HA 0.889 5.360 4.470 0.002 0.000 0.270 217 S C -0.289 174.081 174.600 -0.383 0.000 1.142 217 S CA -0.072 57.875 58.200 -0.422 0.000 0.870 217 S CB 2.099 65.055 63.200 -0.407 0.000 1.112 217 S HN 1.612 nan 8.310 nan 0.000 0.466 218 G N 1.065 109.716 108.800 -0.249 0.000 2.579 218 G HA2 0.359 4.320 3.960 0.002 0.000 0.292 218 G HA3 0.359 4.320 3.960 0.002 0.000 0.292 218 G C -0.639 174.197 174.900 -0.106 0.000 1.484 218 G CA -0.658 44.335 45.100 -0.179 0.000 0.813 218 G HN 0.543 nan 8.290 nan 0.000 0.515 219 N N -0.403 118.259 118.700 -0.064 0.000 2.299 219 N HA 0.086 4.827 4.740 0.002 0.000 0.187 219 N C -0.259 175.245 175.510 -0.009 0.000 1.099 219 N CA 0.822 53.852 53.050 -0.032 0.000 0.867 219 N CB 0.869 39.345 38.487 -0.019 0.000 0.974 219 N HN 0.803 nan 8.380 nan 0.000 0.477 220 D N -1.388 119.012 120.400 0.000 0.000 2.566 220 D HA 0.334 4.975 4.640 0.002 0.000 0.254 220 D C -2.481 173.809 176.300 -0.017 0.000 1.090 220 D CA -1.658 52.364 54.000 0.036 0.000 1.034 220 D CB 0.776 41.650 40.800 0.124 0.000 1.434 220 D HN -0.325 nan 8.370 nan 0.000 0.509 221 P HA 0.077 nan 4.420 nan 0.000 0.242 221 P C -0.286 176.789 177.300 -0.375 0.000 1.197 221 P CA 0.874 63.802 63.100 -0.287 0.000 0.765 221 P CB -0.057 31.371 31.700 -0.452 0.000 0.936 222 Y N -2.290 118.014 120.300 0.007 0.000 2.769 222 Y HA 0.215 4.766 4.550 0.002 0.000 0.266 222 Y C 0.731 176.641 175.900 0.017 0.000 1.091 222 Y CA -0.387 57.734 58.100 0.034 0.000 1.272 222 Y CB -0.532 37.956 38.460 0.046 0.000 1.469 222 Y HN -0.296 nan 8.280 nan 0.000 0.475 223 N N 2.073 120.878 118.700 0.175 0.000 2.508 223 N HA 0.174 4.915 4.740 0.002 0.000 0.253 223 N C -1.357 174.110 175.510 -0.071 0.000 1.145 223 N CA 0.368 53.454 53.050 0.060 0.000 0.973 223 N CB -0.028 38.489 38.487 0.049 0.000 1.305 223 N HN 0.073 nan 8.380 nan 0.000 0.506 224 I N 1.857 122.330 120.570 -0.160 0.000 2.362 224 I HA 0.295 4.466 4.170 0.002 0.000 0.289 224 I C 0.672 176.441 176.117 -0.581 0.000 0.994 224 I CA -0.911 60.092 61.300 -0.494 0.000 1.158 224 I CB 0.942 38.406 38.000 -0.892 0.000 1.315 224 I HN 0.169 nan 8.210 nan 0.000 0.451 225 R N 4.939 125.139 120.500 -0.500 0.000 2.438 225 R HA 0.457 4.798 4.340 0.002 0.000 0.287 225 R C -1.226 174.711 176.300 -0.605 0.000 1.077 225 R CA -0.174 55.684 56.100 -0.404 0.000 1.034 225 R CB 0.783 30.938 30.300 -0.241 0.000 0.993 225 R HN 0.505 nan 8.270 nan 0.000 0.459 226 W N 0.121 121.170 121.300 -0.418 0.000 3.017 226 W HA 0.464 5.125 4.660 0.001 0.000 0.341 226 W C -0.251 176.020 176.519 -0.413 0.000 1.180 226 W CA -0.581 56.485 57.345 -0.466 0.000 1.097 226 W CB 1.885 30.880 29.460 -0.774 0.000 1.468 226 W HN 0.627 nan 8.180 nan 0.000 0.584 227 S N 0.527 116.266 115.700 0.065 0.000 2.550 227 S HA 0.914 5.385 4.470 0.002 0.000 0.270 227 S C -1.305 173.324 174.600 0.048 0.000 1.145 227 S CA -0.686 57.522 58.200 0.013 0.000 0.852 227 S CB 1.524 64.600 63.200 -0.207 0.000 1.119 227 S HN 1.163 nan 8.310 nan 0.000 0.465 228 A N 1.249 124.103 122.820 0.056 0.000 2.515 228 A HA 0.918 5.239 4.320 0.002 0.000 0.296 228 A C -0.486 176.910 177.584 -0.314 0.000 1.094 228 A CA -0.859 51.077 52.037 -0.167 0.000 0.718 228 A CB 1.639 20.484 19.000 -0.258 0.000 1.307 228 A HN 0.959 nan 8.150 nan 0.000 0.408 229 T N 0.971 115.182 114.554 -0.573 0.000 2.856 229 T HA 0.726 5.077 4.350 0.002 0.000 0.283 229 T C -0.930 173.297 174.700 -0.788 0.000 1.008 229 T CA 0.068 61.882 62.100 -0.477 0.000 0.997 229 T CB 0.476 69.175 68.868 -0.281 0.000 0.992 229 T HN 0.386 nan 8.240 nan 0.000 0.454 230 F N 0.001 119.550 119.950 -0.669 0.000 2.640 230 F HA 0.445 4.974 4.527 0.002 0.000 0.324 230 F C 0.680 176.100 175.800 -0.633 0.000 1.077 230 F CA -1.627 55.943 58.000 -0.717 0.000 0.965 230 F CB 1.379 39.780 39.000 -0.998 0.000 1.351 230 F HN 0.354 nan 8.300 nan 0.000 0.487 231 Q N 0.929 120.714 119.800 -0.025 0.000 2.394 231 Q HA -0.042 4.299 4.340 0.002 0.000 0.303 231 Q C -0.065 176.064 176.000 0.215 0.000 1.117 231 Q CA 0.291 56.167 55.803 0.123 0.000 0.966 231 Q CB 0.332 29.247 28.738 0.295 0.000 1.275 231 Q HN 0.369 nan 8.270 nan 0.000 0.429 232 K N 2.174 122.667 120.400 0.155 0.000 2.362 232 K HA -0.178 4.142 4.320 0.002 0.000 0.261 232 K C -0.265 176.523 176.600 0.314 0.000 1.195 232 K CA -0.096 56.285 56.287 0.158 0.000 1.233 232 K CB -0.081 32.462 32.500 0.072 0.000 0.795 232 K HN 0.333 nan 8.250 nan 0.000 0.498 233 L N 5.096 126.507 121.223 0.313 0.000 2.640 233 L HA -0.107 4.233 4.340 0.002 0.000 0.280 233 L C 0.426 177.363 176.870 0.112 0.000 1.229 233 L CA 0.765 55.654 54.840 0.083 0.000 0.919 233 L CB -0.005 41.937 42.059 -0.195 0.000 1.168 233 L HN 0.555 nan 8.230 nan 0.000 0.496 234 N N 3.787 122.605 118.700 0.198 0.000 2.483 234 N HA -0.044 4.697 4.740 0.002 0.000 0.264 234 N C 0.592 176.127 175.510 0.042 0.000 1.197 234 N CA -0.111 53.022 53.050 0.138 0.000 0.927 234 N CB 0.840 39.430 38.487 0.172 0.000 1.065 234 N HN 0.632 nan 8.380 nan 0.000 0.461 235 E N 2.495 122.711 120.200 0.028 0.000 2.268 235 E HA -0.097 4.254 4.350 0.002 0.000 0.195 235 E C 0.361 176.957 176.600 -0.007 0.000 0.995 235 E CA 0.830 57.231 56.400 0.002 0.000 0.836 235 E CB 0.117 29.821 29.700 0.007 0.000 0.763 235 E HN 0.581 nan 8.360 nan 0.000 0.491 236 N N 0.459 119.161 118.700 0.003 0.000 2.398 236 N HA 0.038 4.779 4.740 0.002 0.000 0.188 236 N C 0.160 175.664 175.510 -0.011 0.000 1.122 236 N CA 0.135 53.183 53.050 -0.004 0.000 0.866 236 N CB 0.290 38.778 38.487 0.003 0.000 0.970 236 N HN -0.015 nan 8.380 nan 0.000 0.462 237 A N 0.059 122.871 122.820 -0.014 0.000 2.440 237 A HA 0.305 4.626 4.320 0.002 0.000 0.251 237 A C 1.075 178.622 177.584 -0.061 0.000 1.089 237 A CA 0.156 52.175 52.037 -0.031 0.000 0.779 237 A CB 0.402 19.380 19.000 -0.037 0.000 1.022 237 A HN 0.140 nan 8.150 nan 0.000 0.492 238 T N 1.371 115.890 114.554 -0.059 0.000 3.018 238 T HA 0.190 4.541 4.350 0.002 0.000 0.246 238 T C 0.541 175.189 174.700 -0.086 0.000 1.026 238 T CA 0.897 62.958 62.100 -0.065 0.000 1.081 238 T CB 0.033 68.873 68.868 -0.046 0.000 0.970 238 T HN 0.658 nan 8.240 nan 0.000 0.475 239 K N 0.762 121.107 120.400 -0.090 0.000 2.523 239 K HA 0.555 4.876 4.320 0.002 0.000 0.257 239 K C -1.695 174.832 176.600 -0.122 0.000 0.932 239 K CA -0.559 55.667 56.287 -0.101 0.000 0.812 239 K CB 2.596 35.054 32.500 -0.070 0.000 1.326 239 K HN 0.007 nan 8.250 nan 0.000 0.433 240 L N 3.486 124.613 121.223 -0.159 0.000 2.309 240 L HA 0.493 4.834 4.340 0.002 0.000 0.282 240 L C -0.634 176.164 176.870 -0.120 0.000 1.036 240 L CA -0.957 53.779 54.840 -0.174 0.000 0.806 240 L CB 0.935 42.826 42.059 -0.279 0.000 1.220 240 L HN 0.422 nan 8.230 nan 0.000 0.429 241 I N 3.807 124.325 120.570 -0.087 0.000 2.330 241 I HA 0.294 4.465 4.170 0.002 0.000 0.289 241 I C -0.341 175.728 176.117 -0.080 0.000 1.001 241 I CA -0.254 61.004 61.300 -0.070 0.000 1.193 241 I CB 1.643 39.617 38.000 -0.043 0.000 1.345 241 I HN 0.131 nan 8.210 nan 0.000 0.461 242 V N 4.844 124.699 119.914 -0.097 0.000 2.384 242 V HA 0.504 4.625 4.120 0.002 0.000 0.287 242 V C 0.249 176.284 176.094 -0.100 0.000 1.020 242 V CA -0.572 61.655 62.300 -0.121 0.000 0.850 242 V CB 1.726 33.453 31.823 -0.160 0.000 0.987 242 V HN 0.794 nan 8.190 nan 0.000 0.436 243 T N 4.155 118.657 114.554 -0.087 0.000 2.772 243 T HA 0.543 4.894 4.350 0.002 0.000 0.288 243 T C -2.853 171.789 174.700 -0.096 0.000 0.994 243 T CA -2.391 59.663 62.100 -0.076 0.000 0.951 243 T CB 1.750 70.589 68.868 -0.049 0.000 0.933 243 T HN 0.390 nan 8.240 nan 0.000 0.447 244 P HA 0.378 nan 4.420 nan 0.000 0.279 244 P C -0.448 176.777 177.300 -0.124 0.000 1.318 244 P CA -0.467 62.554 63.100 -0.133 0.000 0.819 244 P CB 0.209 31.841 31.700 -0.113 0.000 0.927 245 R N 2.241 122.654 120.500 -0.144 0.000 2.308 245 R HA 0.470 4.811 4.340 0.002 0.000 0.305 245 R C -0.489 175.561 176.300 -0.415 0.000 1.053 245 R CA -0.536 55.460 56.100 -0.172 0.000 0.957 245 R CB 0.833 31.118 30.300 -0.024 0.000 1.022 245 R HN 0.224 nan 8.270 nan 0.000 0.461 246 V N 4.886 124.570 119.914 -0.383 0.000 2.444 246 V HA 0.240 4.361 4.120 0.002 0.000 0.294 246 V C -0.608 175.237 176.094 -0.417 0.000 1.022 246 V CA -0.871 61.168 62.300 -0.434 0.000 0.850 246 V CB 1.468 33.151 31.823 -0.233 0.000 0.992 246 V HN 0.767 nan 8.190 nan 0.000 0.426 247 H N 5.839 124.861 119.070 -0.080 0.000 2.638 247 H HA 0.537 5.094 4.556 0.002 0.000 0.303 247 H C -0.703 174.583 175.328 -0.070 0.000 1.034 247 H CA -0.568 55.437 56.048 -0.071 0.000 1.225 247 H CB 1.173 30.914 29.762 -0.036 0.000 1.394 247 H HN 0.415 nan 8.280 nan 0.000 0.477 248 L N 3.202 124.379 121.223 -0.076 0.000 2.309 248 L HA 0.603 4.943 4.340 0.002 0.000 0.282 248 L C 0.420 177.403 176.870 0.188 0.000 1.036 248 L CA -0.554 54.185 54.840 -0.168 0.000 0.806 248 L CB 0.975 42.427 42.059 -1.011 0.000 1.220 248 L HN 0.313 nan 8.230 nan 0.000 0.429 249 R N 1.045 121.825 120.500 0.466 0.000 2.799 249 R HA 0.812 5.153 4.340 0.002 0.000 0.270 249 R C -1.428 175.140 176.300 0.447 0.000 1.010 249 R CA -0.560 55.809 56.100 0.449 0.000 0.916 249 R CB 2.421 32.870 30.300 0.249 0.000 1.228 249 R HN 0.330 nan 8.270 nan 0.000 0.469 257 G N 1.122 110.146 108.800 0.372 0.000 1.924 257 G HA2 0.290 4.251 3.960 0.002 0.000 0.077 257 G HA3 0.290 4.251 3.960 0.002 0.000 0.077 257 G C 0.208 175.199 174.900 0.152 0.000 1.448 257 G CA 0.359 45.558 45.100 0.165 0.000 1.087 257 G HN 1.024 nan 8.290 nan 0.000 0.304 258 G N -1.338 107.519 108.800 0.096 0.000 3.247 258 G HA2 0.835 4.796 3.960 0.002 0.000 0.226 258 G HA3 0.835 4.796 3.960 0.002 0.000 0.226 258 G C -1.325 173.558 174.900 -0.028 0.000 1.220 258 G CA 0.174 45.309 45.100 0.058 0.000 0.875 258 G HN 1.621 nan 8.290 nan 0.000 0.606 259 V N -1.353 118.523 119.914 -0.064 0.000 3.249 259 V HA 0.488 4.609 4.120 0.002 0.000 0.268 259 V C -1.806 174.231 176.094 -0.095 0.000 1.840 259 V CA -0.733 61.507 62.300 -0.099 0.000 1.002 259 V CB 2.082 33.799 31.823 -0.177 0.000 1.310 259 V HN 0.925 nan 8.190 nan 0.000 0.473 260 E N -0.053 120.124 120.200 -0.039 0.000 2.340 260 E HA 0.636 4.987 4.350 0.002 0.000 0.273 260 E C -1.980 174.756 176.600 0.227 0.000 0.891 260 E CA -0.485 55.914 56.400 -0.001 0.000 0.757 260 E CB 2.245 31.955 29.700 0.016 0.000 1.231 260 E HN 0.579 nan 8.360 nan 0.000 0.439 261 Y N 1.555 121.844 120.300 -0.019 0.000 2.352 261 Y HA 0.551 5.102 4.550 0.002 0.000 0.339 261 Y C -0.507 175.385 175.900 -0.013 0.000 0.992 261 Y CA -1.303 56.788 58.100 -0.015 0.000 1.100 261 Y CB 1.748 40.202 38.460 -0.009 0.000 1.192 261 Y HN 0.158 nan 8.280 nan 0.000 0.458 262 V N 3.297 123.291 119.914 0.132 0.000 2.289 262 V HA 0.104 4.225 4.120 0.002 0.000 0.272 262 V C -0.336 175.778 176.094 0.032 0.000 1.026 262 V CA -0.884 61.455 62.300 0.065 0.000 0.807 262 V CB 0.782 32.627 31.823 0.038 0.000 1.044 262 V HN 0.790 nan 8.190 nan 0.000 0.443 263 N N 3.564 122.286 118.700 0.036 0.000 2.466 263 N HA 0.496 5.237 4.740 0.002 0.000 0.263 263 N C 0.313 175.827 175.510 0.007 0.000 1.178 263 N CA 0.174 53.232 53.050 0.013 0.000 0.983 263 N CB 0.411 38.911 38.487 0.022 0.000 1.331 263 N HN 0.904 nan 8.380 nan 0.000 0.500 264 G N 1.004 109.804 108.800 -0.001 0.000 2.601 264 G HA2 0.038 3.999 3.960 0.002 0.000 0.291 264 G HA3 0.038 3.999 3.960 0.002 0.000 0.291 264 G C 0.251 175.149 174.900 -0.005 0.000 1.456 264 G CA -0.573 44.527 45.100 0.000 0.000 0.804 264 G HN 0.227 nan 8.290 nan 0.000 0.499 265 K N -0.203 120.196 120.400 -0.003 0.000 2.293 265 K HA -0.077 4.244 4.320 0.002 0.000 0.204 265 K C 0.537 177.136 176.600 -0.002 0.000 1.045 265 K CA 1.847 58.134 56.287 -0.001 0.000 0.933 265 K CB -0.216 32.284 32.500 -0.001 0.000 0.736 265 K HN 1.055 nan 8.250 nan 0.000 0.463 266 E N -1.240 118.957 120.200 -0.004 0.000 5.017 266 E HA 0.067 4.418 4.350 0.002 0.000 0.366 266 E C -1.126 175.470 176.600 -0.007 0.000 1.080 266 E CA -0.069 56.329 56.400 -0.005 0.000 0.824 266 E CB -0.670 29.029 29.700 -0.002 0.000 1.076 266 E HN -0.029 nan 8.360 nan 0.000 0.637 267 K N 3.142 123.536 120.400 -0.009 0.000 3.010 267 K HA 0.219 4.540 4.320 0.002 0.000 0.211 267 K C -0.411 176.177 176.600 -0.019 0.000 1.146 267 K CA -0.543 55.737 56.287 -0.012 0.000 1.070 267 K CB 0.372 32.866 32.500 -0.011 0.000 0.908 267 K HN 0.461 nan 8.250 nan 0.000 0.463 268 K N 1.467 121.855 120.400 -0.019 0.000 2.110 268 K HA 0.217 4.538 4.320 0.002 0.000 0.263 268 K C -0.601 175.976 176.600 -0.038 0.000 0.975 268 K CA -0.605 55.666 56.287 -0.027 0.000 0.895 268 K CB 0.759 33.248 32.500 -0.019 0.000 1.060 268 K HN -0.032 nan 8.250 nan 0.000 0.448 269 I N 1.833 122.369 120.570 -0.056 0.000 2.385 269 I HA 0.366 4.537 4.170 0.002 0.000 0.294 269 I C -0.161 175.910 176.117 -0.076 0.000 0.988 269 I CA -0.111 61.134 61.300 -0.091 0.000 1.265 269 I CB 1.070 38.989 38.000 -0.136 0.000 1.388 269 I HN 0.713 nan 8.210 nan 0.000 0.480 270 E N 5.542 125.698 120.200 -0.073 0.000 2.406 270 E HA 0.486 4.837 4.350 0.002 0.000 0.297 270 E C -2.193 174.408 176.600 0.000 0.000 0.917 270 E CA -0.431 55.951 56.400 -0.031 0.000 0.795 270 E CB 2.138 31.829 29.700 -0.014 0.000 1.285 270 E HN 0.428 nan 8.360 nan 0.000 0.400 271 V N 4.202 124.122 119.914 0.009 0.000 2.555 271 V HA 0.585 4.705 4.120 0.002 0.000 0.302 271 V C -2.467 173.636 176.094 0.015 0.000 1.038 271 V CA -1.915 60.416 62.300 0.051 0.000 0.887 271 V CB 1.810 33.670 31.823 0.062 0.000 0.991 271 V HN 0.568 nan 8.190 nan 0.000 0.434 272 P HA 0.387 nan 4.420 nan 0.000 0.306 272 P C -0.999 176.276 177.300 -0.041 0.000 1.385 272 P CA -0.586 62.503 63.100 -0.018 0.000 0.915 272 P CB 1.059 32.752 31.700 -0.013 0.000 1.013 273 N N 2.017 120.678 118.700 -0.065 0.000 2.347 273 N HA 0.148 4.889 4.740 0.002 0.000 0.253 273 N C 0.077 175.554 175.510 -0.055 0.000 1.274 273 N CA -0.462 52.550 53.050 -0.064 0.000 0.941 273 N CB 0.550 38.984 38.487 -0.088 0.000 1.200 273 N HN 0.116 nan 8.380 nan 0.000 0.514 274 K N 0.395 120.766 120.400 -0.047 0.000 2.466 274 K HA -0.080 4.241 4.320 0.002 0.000 0.278 274 K C 0.693 177.282 176.600 -0.018 0.000 1.048 274 K CA 0.213 56.485 56.287 -0.025 0.000 1.088 274 K CB 0.290 32.779 32.500 -0.017 0.000 0.884 274 K HN 0.395 nan 8.250 nan 0.000 0.478 275 E N 2.893 123.089 120.200 -0.007 0.000 2.216 275 E HA -0.014 4.337 4.350 0.002 0.000 0.192 275 E C 1.211 177.831 176.600 0.033 0.000 0.988 275 E CA 1.223 57.621 56.400 -0.003 0.000 0.834 275 E CB 0.152 29.857 29.700 0.007 0.000 0.772 275 E HN 0.664 nan 8.360 nan 0.000 0.479 276 A N 0.086 122.931 122.820 0.041 0.000 2.044 276 A HA 0.010 4.331 4.320 0.002 0.000 0.213 276 A C 1.940 179.588 177.584 0.106 0.000 1.169 276 A CA 0.667 52.745 52.037 0.069 0.000 0.724 276 A CB -0.080 18.951 19.000 0.053 0.000 0.840 276 A HN -0.030 nan 8.150 nan 0.000 0.463 277 K N 0.596 121.048 120.400 0.086 0.000 2.000 277 K HA -0.135 4.186 4.320 0.002 0.000 0.218 277 K C 0.999 177.730 176.600 0.219 0.000 1.053 277 K CA 1.688 58.048 56.287 0.122 0.000 0.946 277 K CB -0.158 32.356 32.500 0.023 0.000 0.723 277 K HN 0.148 nan 8.250 nan 0.000 0.446 278 K N 0.881 121.336 120.400 0.092 0.000 2.446 278 K HA 0.129 4.450 4.320 0.002 0.000 0.203 278 K C -0.743 175.982 176.600 0.208 0.000 1.027 278 K CA 0.230 56.468 56.287 -0.083 0.000 1.166 278 K CB 0.331 32.737 32.500 -0.155 0.000 0.869 278 K HN 0.209 nan 8.250 nan 0.000 0.504 279 K N 1.657 122.298 120.400 0.403 0.000 2.761 279 K HA 0.143 4.464 4.320 0.002 0.000 0.257 279 K C -1.199 175.587 176.600 0.310 0.000 1.053 279 K CA -0.618 55.951 56.287 0.470 0.000 1.035 279 K CB 1.382 34.051 32.500 0.282 0.000 1.267 279 K HN -0.068 nan 8.250 nan 0.000 0.505 280 D N 2.258 122.797 120.400 0.231 0.000 2.553 280 D HA 0.517 5.158 4.640 0.002 0.000 0.249 280 D C -0.206 176.084 176.300 -0.018 0.000 1.062 280 D CA -0.723 53.315 54.000 0.063 0.000 1.085 280 D CB 1.391 42.235 40.800 0.073 0.000 1.350 280 D HN 0.279 nan 8.370 nan 0.000 0.575 281 I N 0.493 121.068 120.570 0.008 0.000 2.466 281 I HA 0.396 4.567 4.170 0.002 0.000 0.289 281 I C 0.099 176.204 176.117 -0.020 0.000 1.026 281 I CA -1.136 60.188 61.300 0.041 0.000 1.078 281 I CB 1.791 39.870 38.000 0.130 0.000 1.249 281 I HN 0.425 nan 8.210 nan 0.000 0.429 282 V N 5.794 125.667 119.914 -0.068 0.000 3.164 282 V HA 0.699 4.820 4.120 0.002 0.000 0.313 282 V C -1.263 174.788 176.094 -0.071 0.000 1.188 282 V CA -0.576 61.681 62.300 -0.072 0.000 1.058 282 V CB 2.732 34.497 31.823 -0.098 0.000 1.110 282 V HN 0.550 nan 8.190 nan 0.000 0.453 283 L N 0.406 121.594 121.223 -0.059 0.000 2.397 283 L HA 0.840 5.181 4.340 0.002 0.000 0.251 283 L C -1.082 175.758 176.870 -0.052 0.000 1.064 283 L CA -0.479 54.327 54.840 -0.056 0.000 0.859 283 L CB 1.426 43.463 42.059 -0.038 0.000 1.468 283 L HN 0.926 nan 8.230 nan 0.000 0.411 284 D N -0.674 119.695 120.400 -0.051 0.000 4.389 284 D HA 0.502 5.143 4.640 0.002 0.000 0.260 284 D C -1.405 174.870 176.300 -0.042 0.000 1.677 284 D CA -0.079 53.895 54.000 -0.044 0.000 1.046 284 D CB 0.829 41.602 40.800 -0.044 0.000 1.482 284 D HN 0.559 nan 8.370 nan 0.000 0.644 285 D N -0.856 119.518 120.400 -0.044 0.000 2.245 285 D HA 0.274 4.915 4.640 0.002 0.000 0.125 285 D C -1.603 174.669 176.300 -0.047 0.000 0.978 285 D CA -0.129 53.843 54.000 -0.047 0.000 1.182 285 D CB 0.301 41.078 40.800 -0.039 0.000 3.586 285 D HN 0.284 nan 8.370 nan 0.000 0.632 286 I N 2.145 122.679 120.570 -0.059 0.000 2.530 286 I HA 0.597 4.768 4.170 0.002 0.000 0.297 286 I C -0.239 175.840 176.117 -0.063 0.000 1.011 286 I CA -1.278 59.988 61.300 -0.057 0.000 1.107 286 I CB 2.049 40.011 38.000 -0.063 0.000 1.285 286 I HN 0.061 nan 8.210 nan 0.000 0.436 287 V N 6.733 126.614 119.914 -0.055 0.000 2.357 287 V HA 0.433 4.554 4.120 0.002 0.000 0.284 287 V C -0.035 176.022 176.094 -0.062 0.000 1.018 287 V CA -0.349 61.916 62.300 -0.059 0.000 0.841 287 V CB 1.707 33.501 31.823 -0.048 0.000 0.991 287 V HN 0.468 nan 8.190 nan 0.000 0.437 288 I N 3.673 124.194 120.570 -0.081 0.000 2.362 288 I HA 0.350 4.521 4.170 0.002 0.000 0.289 288 I C -0.436 175.625 176.117 -0.094 0.000 0.994 288 I CA -0.614 60.635 61.300 -0.086 0.000 1.158 288 I CB 1.780 39.714 38.000 -0.110 0.000 1.315 288 I HN 0.511 nan 8.210 nan 0.000 0.451 289 D N 7.413 127.768 120.400 -0.074 0.000 2.342 289 D HA 0.198 4.839 4.640 0.002 0.000 0.260 289 D C -0.057 176.188 176.300 -0.092 0.000 1.278 289 D CA 0.083 54.039 54.000 -0.074 0.000 0.910 289 D CB 0.547 41.315 40.800 -0.054 0.000 1.079 289 D HN 0.264 nan 8.370 nan 0.000 0.496 290 L N 3.773 124.925 121.223 -0.118 0.000 2.534 290 L HA 0.100 4.441 4.340 0.002 0.000 0.271 290 L C 0.933 177.753 176.870 -0.083 0.000 1.178 290 L CA 0.447 55.212 54.840 -0.125 0.000 0.907 290 L CB -0.247 41.718 42.059 -0.156 0.000 1.164 290 L HN 0.406 nan 8.230 nan 0.000 0.482 291 K N 0.000 120.360 120.400 -0.067 0.000 2.780 291 K HA 0.000 4.321 4.320 0.002 0.000 0.191 291 K CA 0.000 56.258 56.287 -0.048 0.000 0.838 291 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543