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 1hfe_1_M DATA FIRST_RESID 2 DATA SEQUENCE SRTVMERIEY EMHTPDPKAD PDKLHFVQID EAKCIGCDTC SQYCPTAAIF DATA SEQUENCE GEMGEPHSIP HIEACINCGQ CLTHCPENAI YEAQSWVPEV EKKLKDGKVK DATA SEQUENCE CIAMPAPAVR YALGDAFGMP VGSVTTGKML AALQKLGFAH CWDTEFTADV DATA SEQUENCE TIWEEGSEFV ERLTKKSDMP LPQFTSCCPG WQKYAETYYP ELLPHFSTCK DATA SEQUENCE SPIGMNGALA KTYGAERMKY DPKQVYTVSI MPCIAKKYEG LRPELKSSGM DATA SEQUENCE RDIDATLTTR ELAYMIKKAG IDFAKLPDGK RDSLMGESTG GATIFGVTGG DATA SEQUENCE VMEAALRFAY EAVTGKKPDS WDFKAVRGLD GIKEATVNVG GTDVKVAVVH DATA SEQUENCE GAKRFKQVCD DVKAGKSPYH FIEYMACPGG CVCGGGQPVM PGVLEAM 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.567 174.600 -0.056 0.000 1.055 2 S CA 0.000 58.167 58.200 -0.055 0.000 1.107 2 S CB 0.000 63.168 63.200 -0.053 0.000 0.593 3 R N 0.136 120.585 120.500 -0.085 0.000 2.560 3 R HA 0.656 4.926 4.340 -0.117 0.000 0.270 3 R C -0.500 175.780 176.300 -0.033 0.000 1.074 3 R CA -0.343 55.716 56.100 -0.069 0.000 1.140 3 R CB 0.667 30.885 30.300 -0.137 0.000 1.073 3 R HN 0.669 nan 8.270 nan 0.000 0.527 4 T N 1.397 115.945 114.554 -0.010 0.000 2.795 4 T HA 0.227 4.508 4.350 -0.117 0.000 0.282 4 T C -0.203 174.483 174.700 -0.023 0.000 0.980 4 T CA -0.606 61.469 62.100 -0.041 0.000 1.012 4 T CB 1.413 70.209 68.868 -0.120 0.000 0.936 4 T HN 0.136 nan 8.240 nan 0.000 0.457 5 V N 5.452 125.353 119.914 -0.022 0.000 2.461 5 V HA 0.380 4.430 4.120 -0.117 0.000 0.275 5 V C 0.109 176.178 176.094 -0.042 0.000 1.047 5 V CA -0.177 62.137 62.300 0.022 0.000 0.955 5 V CB 0.576 32.419 31.823 0.034 0.000 0.988 5 V HN 0.840 nan 8.190 nan 0.000 0.471 6 M N 4.055 123.664 119.600 0.014 0.000 2.106 6 M HA 0.441 4.851 4.480 -0.117 0.000 0.288 6 M C -0.256 176.096 176.300 0.087 0.000 0.941 6 M CA -0.602 54.655 55.300 -0.072 0.000 0.934 6 M CB 1.726 34.058 32.600 -0.447 0.000 1.551 6 M HN 0.542 nan 8.290 nan 0.000 0.437 7 E N 3.493 123.734 120.200 0.068 0.000 2.228 7 E HA -0.229 4.051 4.350 -0.117 0.000 0.213 7 E C 0.130 176.757 176.600 0.045 0.000 1.282 7 E CA 0.466 56.884 56.400 0.029 0.000 0.707 7 E CB -0.915 28.789 29.700 0.007 0.000 1.150 7 E HN 0.831 nan 8.360 nan 0.000 0.362 8 R N -3.005 117.522 120.500 0.044 0.000 3.769 8 R HA -0.214 4.056 4.340 -0.117 0.000 0.443 8 R C 0.708 177.038 176.300 0.051 0.000 0.647 8 R CA 1.659 57.779 56.100 0.035 0.000 1.563 8 R CB -1.534 28.772 30.300 0.010 0.000 2.174 8 R HN 0.345 nan 8.270 nan 0.000 0.403 9 I N 2.918 123.546 120.570 0.097 0.000 2.385 9 I HA 0.200 4.300 4.170 -0.117 0.000 0.294 9 I C 0.984 177.169 176.117 0.113 0.000 0.988 9 I CA -0.464 60.882 61.300 0.076 0.000 1.265 9 I CB 1.107 39.139 38.000 0.053 0.000 1.388 9 I HN 0.020 nan 8.210 nan 0.000 0.480 10 E N 5.242 125.454 120.200 0.021 0.000 2.331 10 E HA 0.303 4.583 4.350 -0.117 0.000 0.272 10 E C -1.524 175.038 176.600 -0.062 0.000 1.036 10 E CA -0.201 56.217 56.400 0.030 0.000 0.864 10 E CB 1.010 30.680 29.700 -0.050 0.000 1.035 10 E HN 0.306 nan 8.360 nan 0.000 0.408 11 Y N 0.928 121.226 120.300 -0.002 0.000 2.391 11 Y HA 0.156 4.638 4.550 -0.113 0.000 0.341 11 Y C 0.220 176.125 175.900 0.009 0.000 0.965 11 Y CA -0.924 57.199 58.100 0.038 0.000 1.067 11 Y CB 1.544 40.000 38.460 -0.007 0.000 1.199 11 Y HN 0.332 nan 8.280 nan 0.000 0.450 12 E N 3.671 123.976 120.200 0.175 0.000 2.289 12 E HA 0.168 4.448 4.350 -0.117 0.000 0.278 12 E C -0.249 176.433 176.600 0.137 0.000 1.032 12 E CA -0.244 56.221 56.400 0.110 0.000 0.854 12 E CB 0.950 30.716 29.700 0.111 0.000 1.046 12 E HN 0.548 nan 8.360 nan 0.000 0.409 13 M N 3.321 122.973 119.600 0.086 0.000 3.706 13 M HA 0.029 4.440 4.480 -0.117 0.000 0.204 13 M C 0.033 176.362 176.300 0.048 0.000 1.455 13 M CA 0.192 55.528 55.300 0.060 0.000 1.659 13 M CB -1.227 31.389 32.600 0.028 0.000 1.076 13 M HN 0.248 nan 8.290 nan 0.000 0.577 14 H N 0.493 119.534 119.070 -0.049 0.000 2.551 14 H HA 0.373 4.860 4.556 -0.115 0.000 0.321 14 H C -1.007 174.186 175.328 -0.225 0.000 1.028 14 H CA -0.029 55.954 56.048 -0.109 0.000 1.215 14 H CB 0.995 30.701 29.762 -0.093 0.000 1.414 14 H HN 0.131 nan 8.280 nan 0.000 0.480 15 T N 8.168 122.314 114.554 -0.680 0.000 2.743 15 T HA 0.243 4.523 4.350 -0.117 0.000 0.292 15 T C -2.363 171.832 174.700 -0.841 0.000 0.972 15 T CA -1.236 60.382 62.100 -0.803 0.000 0.967 15 T CB 1.201 69.730 68.868 -0.564 0.000 0.926 15 T HN 0.504 nan 8.240 nan 0.000 0.459 16 P HA 0.049 nan 4.420 nan 0.000 0.266 16 P C 0.040 177.243 177.300 -0.161 0.000 1.195 16 P CA -0.368 62.530 63.100 -0.337 0.000 0.768 16 P CB 0.482 32.090 31.700 -0.154 0.000 0.838 17 D N 4.165 124.532 120.400 -0.055 0.000 2.424 17 D HA -0.011 4.559 4.640 -0.117 0.000 0.244 17 D C -1.110 175.249 176.300 0.098 0.000 1.134 17 D CA -1.457 52.550 54.000 0.012 0.000 0.881 17 D CB 0.815 41.627 40.800 0.020 0.000 1.191 17 D HN 0.217 nan 8.370 nan 0.000 0.445 18 P HA -0.138 nan 4.420 nan 0.000 0.221 18 P C 0.440 177.811 177.300 0.119 0.000 1.145 18 P CA 1.153 64.354 63.100 0.168 0.000 0.795 18 P CB 0.241 32.035 31.700 0.155 0.000 0.775 19 K N -0.643 119.809 120.400 0.086 0.000 2.404 19 K HA 0.293 4.543 4.320 -0.117 0.000 0.194 19 K C 0.971 177.607 176.600 0.060 0.000 1.023 19 K CA -0.312 56.013 56.287 0.064 0.000 1.094 19 K CB 0.214 32.742 32.500 0.048 0.000 0.841 19 K HN 0.050 nan 8.250 nan 0.000 0.523 20 A N 2.041 124.907 122.820 0.076 0.000 2.483 20 A HA -0.030 4.220 4.320 -0.117 0.000 0.238 20 A C -0.204 177.419 177.584 0.065 0.000 1.070 20 A CA -0.107 51.973 52.037 0.071 0.000 0.770 20 A CB 0.173 19.225 19.000 0.086 0.000 1.008 20 A HN 0.156 nan 8.150 nan 0.000 0.497 21 D N 2.750 123.179 120.400 0.049 0.000 2.339 21 D HA 0.231 4.801 4.640 -0.117 0.000 0.241 21 D C -1.322 175.016 176.300 0.063 0.000 1.183 21 D CA -1.950 52.071 54.000 0.034 0.000 0.859 21 D CB 1.113 41.930 40.800 0.028 0.000 1.067 21 D HN 0.224 nan 8.370 nan 0.000 0.484 22 P HA -0.092 nan 4.420 nan 0.000 0.222 22 P C 0.521 178.013 177.300 0.321 0.000 1.147 22 P CA 0.625 63.818 63.100 0.156 0.000 0.790 22 P CB 0.544 32.109 31.700 -0.225 0.000 0.780 23 D N 0.257 120.779 120.400 0.204 0.000 2.348 23 D HA -0.042 4.528 4.640 -0.117 0.000 0.216 23 D C 1.349 177.743 176.300 0.157 0.000 0.970 23 D CA 0.832 54.999 54.000 0.279 0.000 0.889 23 D CB 0.122 41.029 40.800 0.177 0.000 0.912 23 D HN 0.363 nan 8.370 nan 0.000 0.524 24 K N -0.117 120.348 120.400 0.108 0.000 2.358 24 K HA 0.222 4.472 4.320 -0.117 0.000 0.197 24 K C 0.445 177.053 176.600 0.013 0.000 1.025 24 K CA -0.030 56.284 56.287 0.046 0.000 1.104 24 K CB 1.225 33.743 32.500 0.030 0.000 0.855 24 K HN 0.010 nan 8.250 nan 0.000 0.531 25 L N 0.465 121.703 121.223 0.025 0.000 2.331 25 L HA 0.349 4.620 4.340 -0.117 0.000 0.275 25 L C -0.266 176.476 176.870 -0.214 0.000 1.022 25 L CA -0.952 53.803 54.840 -0.142 0.000 0.812 25 L CB 1.325 43.197 42.059 -0.312 0.000 1.257 25 L HN 0.057 nan 8.230 nan 0.000 0.435 26 H N 0.442 119.343 119.070 -0.282 0.000 2.502 26 H HA 0.258 4.743 4.556 -0.117 0.000 0.327 26 H C -0.280 174.818 175.328 -0.384 0.000 1.099 26 H CA 0.231 56.168 56.048 -0.185 0.000 1.323 26 H CB 1.265 30.940 29.762 -0.145 0.000 1.450 26 H HN 0.420 nan 8.280 nan 0.000 0.502 27 F N 1.489 121.547 119.950 0.180 0.000 2.680 27 F HA 0.200 4.656 4.527 -0.118 0.000 0.290 27 F C -0.057 175.776 175.800 0.055 0.000 1.114 27 F CA 0.018 58.101 58.000 0.138 0.000 1.333 27 F CB 0.913 40.011 39.000 0.164 0.000 1.091 27 F HN 0.218 nan 8.300 nan 0.000 0.606 28 V N 0.889 120.922 119.914 0.199 0.000 2.656 28 V HA 0.483 4.533 4.120 -0.117 0.000 0.307 28 V C -0.737 175.275 176.094 -0.137 0.000 1.051 28 V CA -0.667 61.634 62.300 0.002 0.000 0.893 28 V CB 1.968 33.828 31.823 0.062 0.000 0.999 28 V HN 0.034 nan 8.190 nan 0.000 0.426 29 Q N 3.330 122.825 119.800 -0.509 0.000 2.416 29 Q HA 0.645 4.915 4.340 -0.117 0.000 0.281 29 Q C -1.506 174.074 176.000 -0.700 0.000 1.067 29 Q CA -0.728 54.661 55.803 -0.690 0.000 0.809 29 Q CB 3.340 31.506 28.738 -0.953 0.000 1.418 29 Q HN 0.630 nan 8.270 nan 0.000 0.411 30 I N 1.049 121.433 120.570 -0.309 0.000 2.377 30 I HA 0.197 4.297 4.170 -0.117 0.000 0.293 30 I C -0.464 175.718 176.117 0.109 0.000 0.987 30 I CA -0.693 60.565 61.300 -0.070 0.000 1.185 30 I CB 1.327 39.332 38.000 0.008 0.000 1.341 30 I HN 0.501 nan 8.210 nan 0.000 0.455 31 D N 6.159 126.700 120.400 0.234 0.000 2.422 31 D HA 0.064 4.634 4.640 -0.117 0.000 0.227 31 D C 0.942 177.300 176.300 0.096 0.000 1.190 31 D CA 0.051 54.175 54.000 0.206 0.000 0.905 31 D CB 0.741 41.634 40.800 0.155 0.000 1.034 31 D HN 0.493 nan 8.370 nan 0.000 0.507 32 E N 2.203 122.448 120.200 0.075 0.000 2.267 32 E HA -0.176 4.104 4.350 -0.117 0.000 0.197 32 E C 1.624 178.249 176.600 0.041 0.000 0.998 32 E CA 0.854 57.288 56.400 0.057 0.000 0.830 32 E CB 0.154 29.884 29.700 0.048 0.000 0.751 32 E HN 0.571 nan 8.360 nan 0.000 0.491 33 A N 1.193 124.031 122.820 0.030 0.000 2.066 33 A HA -0.124 4.126 4.320 -0.117 0.000 0.218 33 A C 1.773 179.367 177.584 0.016 0.000 1.157 33 A CA 0.973 53.020 52.037 0.017 0.000 0.670 33 A CB 0.026 19.029 19.000 0.005 0.000 0.804 33 A HN 0.031 nan 8.150 nan 0.000 0.453 34 K N -1.605 118.808 120.400 0.022 0.000 2.354 34 K HA 0.128 4.378 4.320 -0.117 0.000 0.194 34 K C 0.245 176.853 176.600 0.014 0.000 1.038 34 K CA -0.138 56.158 56.287 0.016 0.000 1.052 34 K CB 0.156 32.666 32.500 0.018 0.000 0.861 34 K HN 0.392 nan 8.250 nan 0.000 0.535 35 C N 2.283 121.595 119.300 0.020 0.000 2.585 35 C HA 0.229 4.619 4.460 -0.117 0.000 0.406 35 C C 1.663 176.652 174.990 -0.002 0.000 1.312 35 C CA -0.742 58.278 59.018 0.003 0.000 1.924 35 C CB -0.740 27.015 27.740 0.024 0.000 2.578 35 C HN 0.552 nan 8.230 nan 0.000 0.580 36 I N 3.485 124.038 120.570 -0.029 0.000 3.956 36 I HA 0.369 4.469 4.170 -0.117 0.000 0.333 36 I C 1.322 177.420 176.117 -0.032 0.000 1.302 36 I CA 0.541 61.830 61.300 -0.019 0.000 1.122 36 I CB -0.522 37.469 38.000 -0.016 0.000 1.013 36 I HN 0.867 nan 8.210 nan 0.000 0.405 37 G N 2.470 111.208 108.800 -0.104 0.000 2.246 37 G HA2 -0.329 3.561 3.960 -0.117 0.000 0.273 37 G HA3 -0.329 3.561 3.960 -0.117 0.000 0.273 37 G C 0.801 175.630 174.900 -0.120 0.000 1.055 37 G CA 0.367 45.382 45.100 -0.142 0.000 0.851 37 G HN 0.835 nan 8.290 nan 0.000 0.500 38 C N -2.053 117.153 119.300 -0.157 0.000 2.472 38 C HA 0.341 4.731 4.460 -0.117 0.000 0.278 38 C C 1.532 176.488 174.990 -0.057 0.000 1.447 38 C CA 0.653 59.627 59.018 -0.074 0.000 1.773 38 C CB -0.261 27.449 27.740 -0.050 0.000 1.793 38 C HN 0.733 nan 8.230 nan 0.000 0.544 39 D N -0.498 119.831 120.400 -0.118 0.000 3.028 39 D HA -0.153 4.417 4.640 -0.117 0.000 0.207 39 D C 1.186 177.500 176.300 0.024 0.000 1.100 39 D CA 1.744 55.755 54.000 0.017 0.000 0.995 39 D CB -1.748 39.095 40.800 0.071 0.000 1.108 39 D HN 0.564 nan 8.370 nan 0.000 0.421 40 T N -0.788 113.774 114.554 0.013 0.000 2.684 40 T HA -0.213 4.067 4.350 -0.117 0.000 0.267 40 T C 2.247 177.052 174.700 0.175 0.000 1.036 40 T CA 2.054 64.208 62.100 0.089 0.000 1.148 40 T CB -0.576 68.359 68.868 0.112 0.000 0.863 40 T HN 0.667 nan 8.240 nan 0.000 0.436 41 C N 1.814 121.194 119.300 0.133 0.000 2.413 41 C HA -0.053 4.337 4.460 -0.117 0.000 0.276 41 C C 2.939 178.032 174.990 0.171 0.000 1.236 41 C CA 0.626 59.746 59.018 0.170 0.000 1.735 41 C CB -1.569 26.240 27.740 0.115 0.000 2.031 41 C HN 0.408 nan 8.230 nan 0.000 0.474 42 S N 0.774 116.564 115.700 0.150 0.000 2.383 42 S HA -0.190 4.210 4.470 -0.117 0.000 0.229 42 S C 1.965 176.589 174.600 0.040 0.000 1.030 42 S CA 1.650 59.919 58.200 0.114 0.000 1.002 42 S CB -0.445 62.837 63.200 0.136 0.000 0.829 42 S HN 0.673 nan 8.310 nan 0.000 0.467 43 Q N -0.577 119.225 119.800 0.005 0.000 2.378 43 Q HA 0.093 4.363 4.340 -0.117 0.000 0.205 43 Q C 1.028 176.888 176.000 -0.233 0.000 0.954 43 Q CA 0.864 56.595 55.803 -0.120 0.000 0.901 43 Q CB -0.178 28.459 28.738 -0.169 0.000 0.981 43 Q HN 0.664 nan 8.270 nan 0.000 0.483 44 Y N -0.841 119.418 120.300 -0.070 0.000 2.503 44 Y HA 0.056 4.537 4.550 -0.116 0.000 0.277 44 Y C 1.047 176.910 175.900 -0.063 0.000 1.102 44 Y CA -0.514 57.529 58.100 -0.096 0.000 1.261 44 Y CB 0.373 38.772 38.460 -0.101 0.000 1.096 44 Y HN -0.022 nan 8.280 nan 0.000 0.546 45 C N 5.065 124.433 119.300 0.112 0.000 2.651 45 C HA 0.061 4.451 4.460 -0.117 0.000 0.410 45 C C -0.444 174.558 174.990 0.019 0.000 1.372 45 C CA -1.381 57.684 59.018 0.078 0.000 1.707 45 C CB 0.219 28.014 27.740 0.091 0.000 2.501 45 C HN 0.343 nan 8.230 nan 0.000 0.598 46 P HA -0.028 nan 4.420 nan 0.000 0.225 46 P C 0.876 178.186 177.300 0.017 0.000 1.156 46 P CA 1.707 64.786 63.100 -0.035 0.000 0.787 46 P CB -0.042 31.601 31.700 -0.094 0.000 0.802 47 T N -5.088 109.499 114.554 0.056 0.000 3.084 47 T HA 0.575 4.855 4.350 -0.117 0.000 0.270 47 T C 0.915 175.646 174.700 0.053 0.000 1.008 47 T CA 0.222 62.347 62.100 0.042 0.000 0.900 47 T CB -0.487 68.466 68.868 0.141 0.000 1.084 47 T HN 0.129 nan 8.240 nan 0.000 0.538 48 A N 0.607 123.446 122.820 0.032 0.000 2.745 48 A HA -0.045 4.205 4.320 -0.117 0.000 0.296 48 A C 1.650 179.264 177.584 0.051 0.000 1.500 48 A CA 0.850 52.883 52.037 -0.006 0.000 0.766 48 A CB -2.175 16.782 19.000 -0.072 0.000 1.030 48 A HN 1.437 nan 8.150 nan 0.000 0.489 49 A N -0.856 122.055 122.820 0.152 0.000 2.169 49 A HA 0.426 4.676 4.320 -0.117 0.000 0.212 49 A C 0.867 178.666 177.584 0.358 0.000 1.153 49 A CA 1.066 53.274 52.037 0.285 0.000 0.756 49 A CB -0.108 19.033 19.000 0.235 0.000 0.813 49 A HN 0.939 nan 8.150 nan 0.000 0.471 50 I N 0.777 121.480 120.570 0.221 0.000 2.312 50 I HA 0.294 4.394 4.170 -0.117 0.000 0.291 50 I C -0.845 175.351 176.117 0.131 0.000 1.031 50 I CA -0.435 61.001 61.300 0.227 0.000 1.293 50 I CB 0.610 38.727 38.000 0.194 0.000 1.403 50 I HN 0.038 nan 8.210 nan 0.000 0.484 51 F N 3.808 123.716 119.950 -0.069 0.000 2.397 51 F HA 0.777 5.234 4.527 -0.117 0.000 0.331 51 F C 0.847 176.461 175.800 -0.311 0.000 1.090 51 F CA -0.657 57.260 58.000 -0.138 0.000 1.065 51 F CB 1.828 40.778 39.000 -0.083 0.000 1.184 51 F HN 0.540 nan 8.300 nan 0.000 0.499 52 G N 2.117 110.780 108.800 -0.229 0.000 2.397 52 G HA2 0.117 4.007 3.960 -0.117 0.000 0.453 52 G HA3 0.117 4.007 3.960 -0.117 0.000 0.453 52 G C -1.482 173.185 174.900 -0.388 0.000 1.579 52 G CA -1.225 43.645 45.100 -0.384 0.000 0.906 52 G HN 0.534 nan 8.290 nan 0.000 0.675 53 E N 0.766 120.894 120.200 -0.120 0.000 2.371 53 E HA 0.447 4.727 4.350 -0.117 0.000 0.257 53 E C 1.091 177.753 176.600 0.103 0.000 1.134 53 E CA -0.594 55.794 56.400 -0.021 0.000 0.919 53 E CB 0.889 30.592 29.700 0.005 0.000 1.025 53 E HN 0.635 nan 8.360 nan 0.000 0.438 54 M N 1.517 121.176 119.600 0.097 0.000 2.327 54 M HA 0.045 4.455 4.480 -0.117 0.000 0.353 54 M C 0.763 177.123 176.300 0.098 0.000 1.539 54 M CA 1.507 56.879 55.300 0.119 0.000 1.039 54 M CB -0.282 32.355 32.600 0.062 0.000 1.967 54 M HN 0.784 nan 8.290 nan 0.000 0.459 55 G N 2.786 111.648 108.800 0.104 0.000 2.199 55 G HA2 -0.172 3.718 3.960 -0.117 0.000 0.254 55 G HA3 -0.172 3.718 3.960 -0.117 0.000 0.254 55 G C -0.250 174.700 174.900 0.083 0.000 0.982 55 G CA -0.003 45.138 45.100 0.068 0.000 0.632 55 G HN 0.628 nan 8.290 nan 0.000 0.529 56 E N 0.636 120.917 120.200 0.135 0.000 2.221 56 E HA 0.500 4.780 4.350 -0.117 0.000 0.268 56 E C -2.655 174.077 176.600 0.220 0.000 0.933 56 E CA -2.164 54.312 56.400 0.127 0.000 0.809 56 E CB 1.387 31.139 29.700 0.087 0.000 1.190 56 E HN 0.042 nan 8.360 nan 0.000 0.406 57 P HA 0.015 nan 4.420 nan 0.000 0.265 57 P C -0.636 176.831 177.300 0.279 0.000 1.193 57 P CA 0.538 63.748 63.100 0.184 0.000 0.765 57 P CB 0.312 32.070 31.700 0.097 0.000 0.823 58 H N 0.193 119.288 119.070 0.042 0.000 2.496 58 H HA 0.730 5.216 4.556 -0.117 0.000 0.342 58 H C 0.450 175.807 175.328 0.049 0.000 1.170 58 H CA -0.255 55.828 56.048 0.058 0.000 1.274 58 H CB 1.102 30.898 29.762 0.057 0.000 1.538 58 H HN 0.384 nan 8.280 nan 0.000 0.542 59 S N 0.235 116.025 115.700 0.150 0.000 2.615 59 S HA 0.527 4.927 4.470 -0.117 0.000 0.269 59 S C -1.181 173.473 174.600 0.090 0.000 1.161 59 S CA -0.986 57.258 58.200 0.073 0.000 0.817 59 S CB 0.888 64.091 63.200 0.005 0.000 1.131 59 S HN 0.425 nan 8.310 nan 0.000 0.467 60 I N 2.242 122.841 120.570 0.049 0.000 2.503 60 I HA 0.343 4.443 4.170 -0.117 0.000 0.277 60 I C -1.661 174.466 176.117 0.017 0.000 1.078 60 I CA -2.083 59.278 61.300 0.103 0.000 1.184 60 I CB 1.758 39.870 38.000 0.186 0.000 1.353 60 I HN 0.570 nan 8.210 nan 0.000 0.490 61 P HA -0.093 nan 4.420 nan 0.000 0.222 61 P C 0.092 177.060 177.300 -0.554 0.000 1.153 61 P CA 1.248 64.039 63.100 -0.516 0.000 0.798 61 P CB 0.330 31.447 31.700 -0.973 0.000 0.796 62 H N 0.424 119.440 119.070 -0.089 0.000 2.718 62 H HA 0.218 4.704 4.556 -0.117 0.000 0.295 62 H C 1.555 176.860 175.328 -0.039 0.000 1.051 62 H CA -0.605 55.408 56.048 -0.059 0.000 1.260 62 H CB 1.128 30.854 29.762 -0.059 0.000 1.403 62 H HN 0.066 nan 8.280 nan 0.000 0.488 63 I N -0.834 119.715 120.570 -0.035 0.000 2.454 63 I HA -0.180 3.921 4.170 -0.117 0.000 0.254 63 I C 1.222 177.332 176.117 -0.011 0.000 1.156 63 I CA 1.130 62.342 61.300 -0.146 0.000 1.433 63 I CB -0.065 37.740 38.000 -0.325 0.000 1.082 63 I HN 0.208 nan 8.210 nan 0.000 0.432 64 E N 2.118 122.329 120.200 0.018 0.000 2.209 64 E HA -0.136 4.144 4.350 -0.117 0.000 0.196 64 E C 2.224 178.832 176.600 0.013 0.000 0.993 64 E CA 1.528 57.926 56.400 -0.003 0.000 0.819 64 E CB -0.318 29.360 29.700 -0.037 0.000 0.745 64 E HN 0.697 nan 8.360 nan 0.000 0.477 65 A N -0.214 122.670 122.820 0.107 0.000 2.132 65 A HA 0.045 4.295 4.320 -0.117 0.000 0.213 65 A C 1.036 178.757 177.584 0.228 0.000 1.154 65 A CA -0.093 52.073 52.037 0.215 0.000 0.753 65 A CB -0.087 19.079 19.000 0.278 0.000 0.826 65 A HN 0.369 nan 8.150 nan 0.000 0.469 66 C N 1.080 120.470 119.300 0.149 0.000 2.514 66 C HA 0.546 4.936 4.460 -0.117 0.000 0.392 66 C C 1.490 176.538 174.990 0.096 0.000 1.294 66 C CA -0.369 58.729 59.018 0.134 0.000 1.957 66 C CB -0.812 26.991 27.740 0.105 0.000 2.541 66 C HN 0.611 nan 8.230 nan 0.000 0.569 67 I N 2.813 123.452 120.570 0.116 0.000 3.904 67 I HA 0.301 4.401 4.170 -0.117 0.000 0.333 67 I C 0.608 176.714 176.117 -0.019 0.000 1.361 67 I CA 0.027 61.362 61.300 0.059 0.000 1.116 67 I CB -0.559 37.563 38.000 0.204 0.000 1.028 67 I HN 0.737 nan 8.210 nan 0.000 0.398 68 N N 1.359 120.068 118.700 0.015 0.000 2.714 68 N HA -0.236 4.434 4.740 -0.117 0.000 0.250 68 N C 1.394 176.918 175.510 0.023 0.000 1.117 68 N CA 1.267 54.326 53.050 0.015 0.000 0.719 68 N CB -2.003 36.412 38.487 -0.120 0.000 1.081 68 N HN 0.884 nan 8.380 nan 0.000 0.557 69 C N -2.096 117.234 119.300 0.050 0.000 2.432 69 C HA 0.288 4.678 4.460 -0.117 0.000 0.280 69 C C 2.071 177.092 174.990 0.052 0.000 1.353 69 C CA 0.945 59.997 59.018 0.056 0.000 1.766 69 C CB -1.001 26.775 27.740 0.061 0.000 1.924 69 C HN 0.874 nan 8.230 nan 0.000 0.509 70 G N 0.091 108.923 108.800 0.054 0.000 2.155 70 G HA2 -0.272 3.618 3.960 -0.117 0.000 0.257 70 G HA3 -0.272 3.618 3.960 -0.117 0.000 0.257 70 G C 0.798 175.708 174.900 0.017 0.000 0.983 70 G CA 0.730 45.852 45.100 0.036 0.000 0.676 70 G HN 0.579 nan 8.290 nan 0.000 0.528 71 Q N -0.489 119.335 119.800 0.039 0.000 2.224 71 Q HA -0.099 4.171 4.340 -0.117 0.000 0.203 71 Q C 3.001 179.012 176.000 0.018 0.000 0.970 71 Q CA 1.858 57.680 55.803 0.031 0.000 0.865 71 Q CB -0.738 28.041 28.738 0.068 0.000 0.922 71 Q HN 1.092 nan 8.270 nan 0.000 0.445 72 C N -0.679 118.653 119.300 0.054 0.000 2.462 72 C HA -0.016 4.374 4.460 -0.117 0.000 0.278 72 C C 2.580 177.580 174.990 0.016 0.000 1.253 72 C CA 0.201 59.259 59.018 0.066 0.000 1.713 72 C CB -1.515 26.275 27.740 0.083 0.000 2.049 72 C HN 0.425 nan 8.230 nan 0.000 0.477 73 L N 2.289 123.507 121.223 -0.008 0.000 2.013 73 L HA -0.152 4.118 4.340 -0.117 0.000 0.212 73 L C 2.893 179.710 176.870 -0.090 0.000 1.073 73 L CA 2.628 57.444 54.840 -0.040 0.000 0.753 73 L CB -0.663 41.370 42.059 -0.042 0.000 0.890 73 L HN 0.646 nan 8.230 nan 0.000 0.432 74 T N -4.848 109.610 114.554 -0.161 0.000 3.163 74 T HA -0.111 4.169 4.350 -0.117 0.000 0.260 74 T C 0.940 175.308 174.700 -0.552 0.000 1.156 74 T CA 1.220 63.123 62.100 -0.328 0.000 1.072 74 T CB -0.535 68.093 68.868 -0.401 0.000 0.937 74 T HN 0.579 nan 8.240 nan 0.000 0.528 75 H N -1.093 117.856 119.070 -0.201 0.000 3.058 75 H HA 0.409 4.895 4.556 -0.116 0.000 0.266 75 H C 0.660 175.946 175.328 -0.070 0.000 1.135 75 H CA -0.872 55.063 56.048 -0.187 0.000 1.174 75 H CB 0.021 29.532 29.762 -0.420 0.000 1.581 75 H HN 0.406 nan 8.280 nan 0.000 0.553 76 C N 5.020 124.332 119.300 0.020 0.000 2.624 76 C HA 0.097 4.487 4.460 -0.117 0.000 0.397 76 C C -0.574 174.423 174.990 0.010 0.000 1.331 76 C CA -1.390 57.640 59.018 0.021 0.000 1.716 76 C CB 0.496 28.238 27.740 0.004 0.000 2.452 76 C HN 0.411 nan 8.230 nan 0.000 0.586 77 P HA -0.047 nan 4.420 nan 0.000 0.229 77 P C 0.754 178.056 177.300 0.004 0.000 1.160 77 P CA 1.445 64.553 63.100 0.013 0.000 0.777 77 P CB 0.166 31.878 31.700 0.020 0.000 0.814 78 E N -0.642 119.558 120.200 0.001 0.000 2.474 78 E HA 0.019 4.299 4.350 -0.117 0.000 0.195 78 E C 0.433 177.036 176.600 0.005 0.000 1.039 78 E CA -0.257 56.143 56.400 0.001 0.000 0.881 78 E CB -0.828 28.870 29.700 -0.003 0.000 0.970 78 E HN 0.083 nan 8.360 nan 0.000 0.486 79 N N 0.478 119.181 118.700 0.005 0.000 2.735 79 N HA -0.243 4.427 4.740 -0.117 0.000 0.248 79 N C 0.326 175.851 175.510 0.026 0.000 1.083 79 N CA 0.783 53.839 53.050 0.009 0.000 0.703 79 N CB -1.203 37.288 38.487 0.007 0.000 1.005 79 N HN 0.246 nan 8.380 nan 0.000 0.550 80 A N -0.671 122.167 122.820 0.030 0.000 2.238 80 A HA 0.314 4.564 4.320 -0.117 0.000 0.210 80 A C 0.912 178.554 177.584 0.096 0.000 1.179 80 A CA 0.193 52.264 52.037 0.057 0.000 0.827 80 A CB 0.298 19.319 19.000 0.036 0.000 0.856 80 A HN 0.390 nan 8.150 nan 0.000 0.488 81 I N 0.905 121.510 120.570 0.057 0.000 2.354 81 I HA 0.434 4.535 4.170 -0.117 0.000 0.292 81 I C -0.427 175.712 176.117 0.037 0.000 0.989 81 I CA -0.961 60.348 61.300 0.014 0.000 1.188 81 I CB 1.068 39.051 38.000 -0.028 0.000 1.342 81 I HN 0.430 nan 8.210 nan 0.000 0.457 82 Y N 3.020 123.266 120.300 -0.090 0.000 2.630 82 Y HA 0.644 5.123 4.550 -0.117 0.000 0.337 82 Y C -0.595 175.195 175.900 -0.183 0.000 1.051 82 Y CA -1.377 56.626 58.100 -0.161 0.000 1.121 82 Y CB 0.796 39.172 38.460 -0.140 0.000 1.299 82 Y HN 0.403 nan 8.280 nan 0.000 0.498 83 E N 0.378 120.477 120.200 -0.169 0.000 2.197 83 E HA 0.484 4.764 4.350 -0.117 0.000 0.281 83 E C -0.206 176.417 176.600 0.039 0.000 0.995 83 E CA -0.341 55.948 56.400 -0.184 0.000 0.808 83 E CB 1.841 31.265 29.700 -0.461 0.000 1.093 83 E HN 0.876 nan 8.360 nan 0.000 0.394 84 A N 3.721 126.569 122.820 0.046 0.000 2.178 84 A HA -0.007 4.243 4.320 -0.117 0.000 0.211 84 A C 0.420 178.055 177.584 0.085 0.000 1.157 84 A CA 0.476 52.555 52.037 0.070 0.000 0.780 84 A CB 0.409 19.381 19.000 -0.046 0.000 0.828 84 A HN 0.416 nan 8.150 nan 0.000 0.476 85 Q N -0.329 119.565 119.800 0.158 0.000 2.356 85 Q HA 0.616 4.886 4.340 -0.117 0.000 0.270 85 Q C -1.299 174.869 176.000 0.280 0.000 1.058 85 Q CA -0.170 55.727 55.803 0.156 0.000 0.802 85 Q CB 1.775 30.600 28.738 0.146 0.000 1.303 85 Q HN 0.133 nan 8.270 nan 0.000 0.444 86 S N 1.818 117.596 115.700 0.130 0.000 2.572 86 S HA 0.463 4.864 4.470 -0.117 0.000 0.274 86 S C -0.755 173.904 174.600 0.099 0.000 1.150 86 S CA -0.475 57.871 58.200 0.243 0.000 0.944 86 S CB 0.707 64.044 63.200 0.229 0.000 1.071 86 S HN 0.717 nan 8.310 nan 0.000 0.479 87 W N 3.471 124.849 121.300 0.131 0.000 3.278 87 W HA 0.123 4.711 4.660 -0.120 0.000 0.308 87 W C 1.565 178.149 176.519 0.109 0.000 1.253 87 W CA -0.101 57.317 57.345 0.122 0.000 1.759 87 W CB 0.131 29.681 29.460 0.150 0.000 1.093 87 W HN 0.552 nan 8.180 nan 0.000 0.648 88 V N 1.926 122.002 119.914 0.270 0.000 2.278 88 V HA -0.286 3.764 4.120 -0.117 0.000 0.251 88 V C -0.504 175.682 176.094 0.153 0.000 1.062 88 V CA 2.108 64.522 62.300 0.190 0.000 1.038 88 V CB -1.921 29.968 31.823 0.110 0.000 0.646 88 V HN -0.057 nan 8.190 nan 0.000 0.447 89 P HA -0.157 nan 4.420 nan 0.000 0.217 89 P C 1.678 179.015 177.300 0.062 0.000 1.150 89 P CA 1.476 64.616 63.100 0.067 0.000 0.832 89 P CB 0.076 31.794 31.700 0.029 0.000 0.787 90 E N -0.463 119.800 120.200 0.105 0.000 2.072 90 E HA -0.110 4.170 4.350 -0.117 0.000 0.190 90 E C 1.790 178.442 176.600 0.086 0.000 0.982 90 E CA 0.848 57.311 56.400 0.105 0.000 0.803 90 E CB -0.269 29.563 29.700 0.221 0.000 0.755 90 E HN -0.076 nan 8.360 nan 0.000 0.453 91 V N 1.435 121.474 119.914 0.209 0.000 2.343 91 V HA -0.243 3.807 4.120 -0.117 0.000 0.247 91 V C 2.021 178.123 176.094 0.014 0.000 1.051 91 V CA 2.045 64.463 62.300 0.197 0.000 1.036 91 V CB -0.494 31.509 31.823 0.299 0.000 0.654 91 V HN 0.287 nan 8.190 nan 0.000 0.451 92 E N -0.030 120.186 120.200 0.027 0.000 2.085 92 E HA -0.279 4.001 4.350 -0.117 0.000 0.194 92 E C 2.299 178.853 176.600 -0.076 0.000 0.994 92 E CA 1.453 57.838 56.400 -0.025 0.000 0.801 92 E CB -0.163 29.545 29.700 0.014 0.000 0.743 92 E HN 0.518 nan 8.360 nan 0.000 0.453 93 K N 0.909 121.263 120.400 -0.076 0.000 2.057 93 K HA -0.145 4.105 4.320 -0.117 0.000 0.206 93 K C 1.936 178.433 176.600 -0.172 0.000 1.050 93 K CA 0.945 57.169 56.287 -0.106 0.000 0.935 93 K CB 0.210 32.656 32.500 -0.090 0.000 0.715 93 K HN -0.124 nan 8.250 nan 0.000 0.439 94 K N 0.911 121.156 120.400 -0.259 0.000 2.147 94 K HA -0.103 4.147 4.320 -0.117 0.000 0.205 94 K C 2.058 178.490 176.600 -0.279 0.000 1.049 94 K CA 0.933 56.995 56.287 -0.374 0.000 0.936 94 K CB -0.242 31.784 32.500 -0.790 0.000 0.722 94 K HN 0.263 nan 8.250 nan 0.000 0.446 95 L N 0.658 121.725 121.223 -0.261 0.000 2.362 95 L HA -0.124 4.146 4.340 -0.117 0.000 0.219 95 L C 1.872 178.620 176.870 -0.204 0.000 1.134 95 L CA 1.077 55.746 54.840 -0.286 0.000 0.807 95 L CB -0.130 41.722 42.059 -0.344 0.000 0.927 95 L HN 0.094 nan 8.230 nan 0.000 0.447 96 K N -1.173 119.128 120.400 -0.165 0.000 2.367 96 K HA 0.026 4.276 4.320 -0.117 0.000 0.194 96 K C 0.282 176.813 176.600 -0.116 0.000 1.027 96 K CA -0.116 56.096 56.287 -0.125 0.000 1.075 96 K CB 0.287 32.727 32.500 -0.100 0.000 0.845 96 K HN 0.047 nan 8.250 nan 0.000 0.529 97 D N 0.326 120.645 120.400 -0.135 0.000 2.316 97 D HA 0.049 4.619 4.640 -0.117 0.000 0.245 97 D C 0.921 177.154 176.300 -0.112 0.000 1.171 97 D CA -0.032 53.897 54.000 -0.117 0.000 0.856 97 D CB 1.558 42.279 40.800 -0.131 0.000 1.090 97 D HN 0.216 nan 8.370 nan 0.000 0.476 98 G N 4.004 112.749 108.800 -0.091 0.000 2.462 98 G HA2 -0.228 3.663 3.960 -0.117 0.000 0.220 98 G HA3 -0.228 3.663 3.960 -0.117 0.000 0.220 98 G C 1.365 176.212 174.900 -0.088 0.000 1.121 98 G CA 0.457 45.506 45.100 -0.085 0.000 0.758 98 G HN 0.389 nan 8.290 nan 0.000 0.559 99 K N -0.089 120.261 120.400 -0.084 0.000 2.379 99 K HA 0.202 4.452 4.320 -0.117 0.000 0.194 99 K C 0.465 177.000 176.600 -0.109 0.000 1.031 99 K CA -0.075 56.162 56.287 -0.082 0.000 1.037 99 K CB 0.580 33.046 32.500 -0.057 0.000 0.824 99 K HN 0.200 nan 8.250 nan 0.000 0.516 100 V N 3.202 123.044 119.914 -0.120 0.000 2.465 100 V HA 0.128 4.178 4.120 -0.117 0.000 0.279 100 V C 0.271 176.271 176.094 -0.156 0.000 1.045 100 V CA -0.638 61.587 62.300 -0.125 0.000 0.938 100 V CB 1.314 33.059 31.823 -0.130 0.000 0.986 100 V HN -0.041 nan 8.190 nan 0.000 0.467 101 K N 3.677 123.966 120.400 -0.185 0.000 2.300 101 K HA 0.343 4.593 4.320 -0.117 0.000 0.264 101 K C -0.613 175.946 176.600 -0.067 0.000 1.083 101 K CA -0.186 55.961 56.287 -0.234 0.000 0.958 101 K CB 0.885 33.052 32.500 -0.555 0.000 1.318 101 K HN 0.661 nan 8.250 nan 0.000 0.448 102 C N 3.785 123.077 119.300 -0.013 0.000 2.585 102 C HA 0.368 4.758 4.460 -0.117 0.000 0.406 102 C C 0.677 175.803 174.990 0.227 0.000 1.312 102 C CA -0.865 58.247 59.018 0.156 0.000 1.924 102 C CB -0.585 27.176 27.740 0.035 0.000 2.578 102 C HN 0.517 nan 8.230 nan 0.000 0.580 103 I N 3.557 124.247 120.570 0.199 0.000 2.355 103 I HA 0.360 4.460 4.170 -0.117 0.000 0.288 103 I C 0.615 176.736 176.117 0.006 0.000 0.999 103 I CA -0.388 60.926 61.300 0.022 0.000 1.163 103 I CB 0.508 38.466 38.000 -0.069 0.000 1.316 103 I HN 0.753 nan 8.210 nan 0.000 0.454 104 A N 8.105 130.774 122.820 -0.252 0.000 2.362 104 A HA 0.685 4.935 4.320 -0.117 0.000 0.276 104 A C 0.194 177.632 177.584 -0.242 0.000 1.153 104 A CA -0.333 51.346 52.037 -0.596 0.000 0.813 104 A CB 0.258 18.600 19.000 -1.098 0.000 1.081 104 A HN 0.744 nan 8.150 nan 0.000 0.507 105 M N 5.509 125.012 119.600 -0.162 0.000 2.634 105 M HA 0.227 4.637 4.480 -0.117 0.000 0.211 105 M C -2.607 173.664 176.300 -0.048 0.000 1.019 105 M CA -1.504 53.768 55.300 -0.045 0.000 0.834 105 M CB 1.184 33.786 32.600 0.003 0.000 1.376 105 M HN 0.430 nan 8.290 nan 0.000 0.465 106 P HA 0.230 nan 4.420 nan 0.000 0.271 106 P C -0.369 176.937 177.300 0.010 0.000 1.216 106 P CA 0.063 63.143 63.100 -0.033 0.000 0.776 106 P CB 1.079 32.750 31.700 -0.048 0.000 0.881 107 A N 5.533 128.371 122.820 0.030 0.000 2.313 107 A HA 0.355 4.605 4.320 -0.117 0.000 0.261 107 A C -1.307 176.326 177.584 0.082 0.000 1.090 107 A CA -1.343 50.731 52.037 0.062 0.000 0.807 107 A CB -1.012 18.037 19.000 0.081 0.000 1.055 107 A HN 0.343 nan 8.150 nan 0.000 0.492 108 P HA -0.199 nan 4.420 nan 0.000 0.215 108 P C 1.585 179.047 177.300 0.270 0.000 1.157 108 P CA 2.633 65.841 63.100 0.181 0.000 0.874 108 P CB 0.071 31.895 31.700 0.206 0.000 0.790 109 A N -0.883 122.082 122.820 0.243 0.000 2.070 109 A HA -0.134 4.116 4.320 -0.117 0.000 0.220 109 A C 2.254 179.967 177.584 0.214 0.000 1.159 109 A CA 1.354 53.558 52.037 0.279 0.000 0.656 109 A CB -1.659 17.447 19.000 0.177 0.000 0.800 109 A HN 0.032 nan 8.150 nan 0.000 0.453 110 V N 1.538 121.525 119.914 0.121 0.000 2.332 110 V HA -0.300 3.750 4.120 -0.117 0.000 0.248 110 V C 2.674 178.782 176.094 0.023 0.000 1.055 110 V CA 2.233 64.573 62.300 0.066 0.000 1.038 110 V CB -0.897 30.948 31.823 0.037 0.000 0.651 110 V HN 0.839 nan 8.190 nan 0.000 0.450 111 R N -0.755 119.700 120.500 -0.076 0.000 2.285 111 R HA -0.137 4.133 4.340 -0.117 0.000 0.213 111 R C 1.506 177.588 176.300 -0.364 0.000 1.068 111 R CA 1.546 57.506 56.100 -0.233 0.000 1.004 111 R CB -0.471 29.606 30.300 -0.372 0.000 0.873 111 R HN 0.528 nan 8.270 nan 0.000 0.467 112 Y N -0.320 120.026 120.300 0.076 0.000 2.458 112 Y HA 0.420 4.901 4.550 -0.114 0.000 0.256 112 Y C 1.665 177.605 175.900 0.067 0.000 1.159 112 Y CA 0.223 58.365 58.100 0.069 0.000 1.261 112 Y CB 1.018 39.511 38.460 0.054 0.000 1.119 112 Y HN 0.256 nan 8.280 nan 0.000 0.524 113 A N -1.474 121.435 122.820 0.149 0.000 2.664 113 A HA 0.179 4.429 4.320 -0.117 0.000 0.222 113 A C 1.305 178.935 177.584 0.077 0.000 1.320 113 A CA -0.055 52.049 52.037 0.111 0.000 1.029 113 A CB -0.425 18.634 19.000 0.097 0.000 1.318 113 A HN 0.256 nan 8.150 nan 0.000 0.589 114 L N 0.760 122.026 121.223 0.071 0.000 2.131 114 L HA 0.047 4.317 4.340 -0.117 0.000 0.210 114 L C 2.143 179.055 176.870 0.070 0.000 1.092 114 L CA 2.422 57.280 54.840 0.031 0.000 0.759 114 L CB -0.692 41.365 42.059 -0.003 0.000 0.903 114 L HN 0.315 nan 8.230 nan 0.000 0.435 115 G N -1.393 107.511 108.800 0.174 0.000 2.470 115 G HA2 -0.259 3.631 3.960 -0.117 0.000 0.220 115 G HA3 -0.259 3.631 3.960 -0.117 0.000 0.220 115 G C 1.151 176.166 174.900 0.191 0.000 1.121 115 G CA 0.785 46.059 45.100 0.290 0.000 0.766 115 G HN 0.406 nan 8.290 nan 0.000 0.553 116 D N 1.004 121.458 120.400 0.090 0.000 2.182 116 D HA -0.035 4.535 4.640 -0.117 0.000 0.201 116 D C 2.612 178.873 176.300 -0.064 0.000 0.986 116 D CA 1.181 55.196 54.000 0.026 0.000 0.847 116 D CB -0.218 40.587 40.800 0.008 0.000 0.942 116 D HN 0.343 nan 8.370 nan 0.000 0.467 117 A N -0.858 121.851 122.820 -0.185 0.000 2.206 117 A HA 0.048 4.298 4.320 -0.117 0.000 0.211 117 A C 0.692 177.769 177.584 -0.845 0.000 1.158 117 A CA 0.273 51.999 52.037 -0.519 0.000 0.761 117 A CB -0.311 18.257 19.000 -0.719 0.000 0.801 117 A HN 0.162 nan 8.150 nan 0.000 0.473 118 F N -0.981 118.947 119.950 -0.035 0.000 2.850 118 F HA 0.422 4.879 4.527 -0.116 0.000 0.329 118 F C 1.495 177.334 175.800 0.064 0.000 1.182 118 F CA 0.056 58.072 58.000 0.026 0.000 1.270 118 F CB 0.348 39.399 39.000 0.085 0.000 0.979 118 F HN 0.225 nan 8.300 nan 0.000 0.506 119 G N 0.784 109.649 108.800 0.108 0.000 2.153 119 G HA2 -0.327 3.563 3.960 -0.117 0.000 0.252 119 G HA3 -0.327 3.563 3.960 -0.117 0.000 0.252 119 G C 0.205 175.173 174.900 0.113 0.000 0.994 119 G CA 0.143 45.300 45.100 0.095 0.000 0.698 119 G HN 0.323 nan 8.290 nan 0.000 0.521 120 M N 0.154 119.840 119.600 0.144 0.000 2.409 120 M HA 0.450 4.860 4.480 -0.117 0.000 0.329 120 M C -2.127 174.234 176.300 0.101 0.000 1.180 120 M CA -2.043 53.336 55.300 0.133 0.000 1.053 120 M CB 0.755 33.464 32.600 0.183 0.000 1.586 120 M HN -0.144 nan 8.290 nan 0.000 0.461 121 P HA 0.043 nan 4.420 nan 0.000 0.266 121 P C -0.816 176.532 177.300 0.080 0.000 1.195 121 P CA -0.315 62.828 63.100 0.072 0.000 0.768 121 P CB 0.275 32.014 31.700 0.065 0.000 0.838 122 V N 3.130 123.083 119.914 0.066 0.000 2.557 122 V HA 0.227 4.277 4.120 -0.117 0.000 0.301 122 V C 1.614 177.757 176.094 0.081 0.000 1.026 122 V CA 1.983 64.324 62.300 0.068 0.000 1.137 122 V CB -0.382 31.470 31.823 0.050 0.000 0.917 122 V HN 1.050 nan 8.190 nan 0.000 0.484 123 G N 3.711 112.577 108.800 0.110 0.000 2.176 123 G HA2 -0.228 3.662 3.960 -0.117 0.000 0.232 123 G HA3 -0.228 3.662 3.960 -0.117 0.000 0.232 123 G C 0.342 175.350 174.900 0.179 0.000 0.986 123 G CA 0.069 45.250 45.100 0.135 0.000 0.643 123 G HN 0.746 nan 8.290 nan 0.000 0.522 124 S N -0.258 115.534 115.700 0.154 0.000 2.568 124 S HA 0.407 4.807 4.470 -0.117 0.000 0.282 124 S C 0.697 175.391 174.600 0.157 0.000 1.338 124 S CA -0.006 58.280 58.200 0.143 0.000 1.045 124 S CB 1.890 65.165 63.200 0.124 0.000 0.873 124 S HN 0.739 nan 8.310 nan 0.000 0.516 125 V N 3.509 123.495 119.914 0.121 0.000 2.368 125 V HA 0.247 4.297 4.120 -0.117 0.000 0.266 125 V C 1.138 177.212 176.094 -0.034 0.000 1.045 125 V CA -0.239 62.070 62.300 0.015 0.000 0.899 125 V CB 0.423 32.299 31.823 0.089 0.000 1.006 125 V HN 1.107 nan 8.190 nan 0.000 0.470 126 T N -0.949 113.561 114.554 -0.074 0.000 3.228 126 T HA 0.021 4.301 4.350 -0.117 0.000 0.278 126 T C 1.422 176.089 174.700 -0.056 0.000 1.014 126 T CA 0.199 62.294 62.100 -0.007 0.000 0.904 126 T CB 0.116 69.110 68.868 0.210 0.000 1.110 126 T HN 0.519 nan 8.240 nan 0.000 0.541 127 T N 2.051 116.531 114.554 -0.124 0.000 2.620 127 T HA -0.136 4.145 4.350 -0.117 0.000 0.267 127 T C 2.288 176.939 174.700 -0.081 0.000 1.044 127 T CA 2.092 64.127 62.100 -0.109 0.000 1.161 127 T CB -1.021 67.778 68.868 -0.115 0.000 0.862 127 T HN 0.625 nan 8.240 nan 0.000 0.438 128 G N 1.390 110.135 108.800 -0.092 0.000 2.418 128 G HA2 -0.202 3.688 3.960 -0.117 0.000 0.217 128 G HA3 -0.202 3.688 3.960 -0.117 0.000 0.217 128 G C 1.613 176.421 174.900 -0.153 0.000 1.158 128 G CA 0.770 45.810 45.100 -0.101 0.000 0.771 128 G HN 0.457 nan 8.290 nan 0.000 0.545 129 K N -0.472 119.777 120.400 -0.251 0.000 2.097 129 K HA 0.048 4.298 4.320 -0.117 0.000 0.206 129 K C 2.459 178.877 176.600 -0.304 0.000 1.049 129 K CA 1.134 57.130 56.287 -0.485 0.000 0.933 129 K CB -0.249 31.639 32.500 -1.021 0.000 0.717 129 K HN 0.340 nan 8.250 nan 0.000 0.442 130 M N 1.157 120.725 119.600 -0.053 0.000 2.080 130 M HA -0.203 4.207 4.480 -0.117 0.000 0.260 130 M C 1.902 178.220 176.300 0.030 0.000 1.068 130 M CA 1.659 57.040 55.300 0.135 0.000 1.109 130 M CB -0.104 32.557 32.600 0.101 0.000 1.342 130 M HN 0.108 nan 8.290 nan 0.000 0.405 131 L N 0.195 121.401 121.223 -0.027 0.000 2.042 131 L HA -0.184 4.086 4.340 -0.117 0.000 0.210 131 L C 2.783 179.633 176.870 -0.032 0.000 1.076 131 L CA 1.311 56.131 54.840 -0.034 0.000 0.749 131 L CB -1.069 40.969 42.059 -0.036 0.000 0.893 131 L HN 0.434 nan 8.230 nan 0.000 0.432 132 A N -0.088 122.696 122.820 -0.060 0.000 1.930 132 A HA -0.100 4.150 4.320 -0.117 0.000 0.217 132 A C 2.531 180.099 177.584 -0.027 0.000 1.175 132 A CA 1.568 53.567 52.037 -0.063 0.000 0.627 132 A CB -0.616 18.313 19.000 -0.118 0.000 0.815 132 A HN 0.390 nan 8.150 nan 0.000 0.443 133 A N -0.228 122.592 122.820 0.001 0.000 1.930 133 A HA 0.008 4.258 4.320 -0.117 0.000 0.217 133 A C 2.140 179.787 177.584 0.105 0.000 1.175 133 A CA 1.386 53.469 52.037 0.076 0.000 0.627 133 A CB -0.569 18.556 19.000 0.208 0.000 0.815 133 A HN 0.461 nan 8.150 nan 0.000 0.443 134 L N -0.801 120.476 121.223 0.091 0.000 2.083 134 L HA -0.242 4.028 4.340 -0.117 0.000 0.209 134 L C 2.887 179.892 176.870 0.225 0.000 1.083 134 L CA 1.797 56.724 54.840 0.145 0.000 0.752 134 L CB -0.499 41.518 42.059 -0.070 0.000 0.899 134 L HN 0.598 nan 8.230 nan 0.000 0.433 135 Q N 0.286 120.142 119.800 0.093 0.000 2.084 135 Q HA -0.205 4.065 4.340 -0.117 0.000 0.202 135 Q C 1.982 178.010 176.000 0.047 0.000 0.978 135 Q CA 1.290 57.128 55.803 0.058 0.000 0.844 135 Q CB 0.183 28.922 28.738 0.002 0.000 0.898 135 Q HN 0.295 nan 8.270 nan 0.000 0.426 136 K N 0.359 120.783 120.400 0.040 0.000 2.362 136 K HA -0.043 4.207 4.320 -0.117 0.000 0.200 136 K C 1.885 178.499 176.600 0.024 0.000 1.046 136 K CA 0.527 56.825 56.287 0.018 0.000 0.952 136 K CB 0.069 32.574 32.500 0.008 0.000 0.753 136 K HN 0.355 nan 8.250 nan 0.000 0.466 137 L N -0.626 120.641 121.223 0.073 0.000 2.418 137 L HA 0.018 4.288 4.340 -0.117 0.000 0.218 137 L C 1.252 178.063 176.870 -0.098 0.000 1.125 137 L CA 0.761 55.622 54.840 0.035 0.000 0.835 137 L CB 0.004 42.163 42.059 0.168 0.000 0.953 137 L HN 0.400 nan 8.230 nan 0.000 0.454 138 G N -1.134 107.621 108.800 -0.075 0.000 2.205 138 G HA2 -0.224 3.666 3.960 -0.117 0.000 0.180 138 G HA3 -0.224 3.666 3.960 -0.117 0.000 0.180 138 G C 0.068 174.848 174.900 -0.200 0.000 1.004 138 G CA -0.746 44.256 45.100 -0.163 0.000 0.670 138 G HN 0.062 nan 8.290 nan 0.000 0.496 139 F N 1.362 121.273 119.950 -0.065 0.000 2.538 139 F HA 0.494 4.969 4.527 -0.087 0.000 0.371 139 F C 1.787 177.495 175.800 -0.153 0.000 1.087 139 F CA 0.592 58.539 58.000 -0.088 0.000 1.250 139 F CB 1.188 40.146 39.000 -0.070 0.000 1.110 139 F HN 0.140 nan 8.300 nan 0.000 0.570 140 A N 3.338 126.144 122.820 -0.022 0.000 1.930 140 A HA -0.034 4.216 4.320 -0.117 0.000 0.217 140 A C 0.599 177.896 177.584 -0.478 0.000 1.175 140 A CA 1.252 53.154 52.037 -0.226 0.000 0.627 140 A CB -0.291 18.591 19.000 -0.198 0.000 0.815 140 A HN 0.733 nan 8.150 nan 0.000 0.443 141 H N -3.514 115.417 119.070 -0.231 0.000 3.016 141 H HA 0.344 4.840 4.556 -0.101 0.000 0.362 141 H C -1.601 173.506 175.328 -0.369 0.000 1.233 141 H CA -0.738 55.058 56.048 -0.419 0.000 1.124 141 H CB 1.339 30.412 29.762 -1.148 0.000 1.850 141 H HN 0.112 nan 8.280 nan 0.000 0.549 142 C N 2.557 121.780 119.300 -0.129 0.000 2.409 142 C HA 0.171 4.561 4.460 -0.117 0.000 0.297 142 C C -0.533 174.506 174.990 0.081 0.000 1.083 142 C CA -0.919 58.050 59.018 -0.083 0.000 1.515 142 C CB -1.181 26.525 27.740 -0.056 0.000 1.869 142 C HN 0.518 nan 8.230 nan 0.000 0.413 143 W N 2.717 124.003 121.300 -0.024 0.000 2.292 143 W HA 0.213 4.826 4.660 -0.079 0.000 0.352 143 W C 0.407 176.898 176.519 -0.047 0.000 0.962 143 W CA -0.837 56.461 57.345 -0.078 0.000 1.496 143 W CB -0.178 29.225 29.460 -0.095 0.000 1.381 143 W HN 0.587 nan 8.180 nan 0.000 0.363 144 D N 0.912 121.420 120.400 0.180 0.000 2.487 144 D HA -0.057 4.513 4.640 -0.117 0.000 0.243 144 D C 1.266 177.651 176.300 0.142 0.000 1.154 144 D CA 0.836 54.909 54.000 0.122 0.000 0.876 144 D CB 1.137 42.002 40.800 0.108 0.000 1.161 144 D HN 0.176 nan 8.370 nan 0.000 0.478 145 T N 3.292 117.895 114.554 0.082 0.000 3.007 145 T HA -0.126 4.154 4.350 -0.117 0.000 0.270 145 T C 1.624 176.324 174.700 0.000 0.000 1.107 145 T CA 0.691 62.825 62.100 0.058 0.000 1.118 145 T CB 0.104 68.995 68.868 0.038 0.000 0.889 145 T HN 0.505 nan 8.240 nan 0.000 0.506 146 E N 0.113 120.320 120.200 0.012 0.000 2.150 146 E HA -0.087 4.193 4.350 -0.117 0.000 0.193 146 E C 1.693 178.254 176.600 -0.065 0.000 0.985 146 E CA 0.659 57.026 56.400 -0.055 0.000 0.814 146 E CB -0.146 29.558 29.700 0.006 0.000 0.752 146 E HN 0.592 nan 8.360 nan 0.000 0.466 147 F N 1.139 121.029 119.950 -0.101 0.000 2.134 147 F HA -0.186 4.275 4.527 -0.111 0.000 0.299 147 F C 2.229 177.931 175.800 -0.163 0.000 1.097 147 F CA 1.931 59.864 58.000 -0.112 0.000 1.264 147 F CB -0.401 38.553 39.000 -0.076 0.000 1.001 147 F HN -0.045 nan 8.300 nan 0.000 0.479 148 T N -1.036 113.467 114.554 -0.085 0.000 3.055 148 T HA 0.137 4.417 4.350 -0.117 0.000 0.265 148 T C 2.105 176.619 174.700 -0.311 0.000 1.111 148 T CA 0.590 62.564 62.100 -0.211 0.000 1.118 148 T CB -0.730 68.131 68.868 -0.011 0.000 0.909 148 T HN 0.317 nan 8.240 nan 0.000 0.501 149 A N 2.407 124.979 122.820 -0.413 0.000 1.930 149 A HA -0.111 4.139 4.320 -0.117 0.000 0.217 149 A C 2.191 179.418 177.584 -0.596 0.000 1.175 149 A CA 1.429 52.983 52.037 -0.804 0.000 0.627 149 A CB -0.575 17.612 19.000 -1.356 0.000 0.815 149 A HN 0.365 nan 8.150 nan 0.000 0.443 150 D N -0.211 119.918 120.400 -0.452 0.000 2.117 150 D HA -0.089 4.481 4.640 -0.117 0.000 0.198 150 D C 2.096 178.237 176.300 -0.266 0.000 0.982 150 D CA 1.399 55.232 54.000 -0.279 0.000 0.828 150 D CB -0.283 40.340 40.800 -0.295 0.000 0.967 150 D HN 0.221 nan 8.370 nan 0.000 0.464 151 V N 1.115 120.736 119.914 -0.489 0.000 2.407 151 V HA -0.216 3.834 4.120 -0.117 0.000 0.248 151 V C 2.485 178.474 176.094 -0.175 0.000 1.055 151 V CA 1.772 63.805 62.300 -0.446 0.000 1.049 151 V CB -0.800 30.735 31.823 -0.480 0.000 0.662 151 V HN 0.203 nan 8.190 nan 0.000 0.455 152 T N 0.249 114.730 114.554 -0.121 0.000 2.833 152 T HA -0.090 4.190 4.350 -0.117 0.000 0.269 152 T C 1.841 176.568 174.700 0.045 0.000 1.054 152 T CA 1.188 63.296 62.100 0.013 0.000 1.135 152 T CB -0.179 68.759 68.868 0.115 0.000 0.869 152 T HN 0.200 nan 8.240 nan 0.000 0.466 153 I N -0.616 119.967 120.570 0.022 0.000 2.353 153 I HA -0.037 4.063 4.170 -0.117 0.000 0.248 153 I C 1.975 177.800 176.117 -0.486 0.000 1.119 153 I CA 0.733 61.985 61.300 -0.080 0.000 1.417 153 I CB -1.017 36.990 38.000 0.011 0.000 1.078 153 I HN 0.347 nan 8.210 nan 0.000 0.421 154 W N 1.722 122.620 121.300 -0.671 0.000 2.358 154 W HA -0.143 4.449 4.660 -0.113 0.000 0.303 154 W C 2.632 178.907 176.519 -0.407 0.000 1.208 154 W CA 0.873 57.764 57.345 -0.756 0.000 1.274 154 W CB -0.478 28.808 29.460 -0.291 0.000 1.138 154 W HN 0.113 nan 8.180 nan 0.000 0.515 155 E N -0.287 119.917 120.200 0.007 0.000 2.028 155 E HA -0.180 4.100 4.350 -0.117 0.000 0.190 155 E C 1.892 178.505 176.600 0.021 0.000 0.984 155 E CA 1.310 57.728 56.400 0.031 0.000 0.800 155 E CB -0.737 28.984 29.700 0.035 0.000 0.758 155 E HN 0.421 nan 8.360 nan 0.000 0.448 156 E N 0.262 120.475 120.200 0.021 0.000 2.106 156 E HA -0.102 4.178 4.350 -0.117 0.000 0.192 156 E C 2.083 178.737 176.600 0.090 0.000 0.984 156 E CA 0.986 57.431 56.400 0.075 0.000 0.806 156 E CB -0.189 29.596 29.700 0.141 0.000 0.750 156 E HN 0.250 nan 8.360 nan 0.000 0.458 157 G N -0.121 108.688 108.800 0.015 0.000 2.418 157 G HA2 -0.250 3.641 3.960 -0.117 0.000 0.217 157 G HA3 -0.250 3.641 3.960 -0.117 0.000 0.217 157 G C 1.699 176.747 174.900 0.247 0.000 1.158 157 G CA 0.910 46.113 45.100 0.172 0.000 0.771 157 G HN 0.224 nan 8.290 nan 0.000 0.545 158 S N 0.016 115.811 115.700 0.159 0.000 2.368 158 S HA -0.075 4.325 4.470 -0.117 0.000 0.224 158 S C 2.090 176.741 174.600 0.085 0.000 1.029 158 S CA 1.273 59.571 58.200 0.164 0.000 0.988 158 S CB -0.178 63.109 63.200 0.146 0.000 0.838 158 S HN 0.633 nan 8.310 nan 0.000 0.462 159 E N 0.191 120.434 120.200 0.072 0.000 2.077 159 E HA -0.176 4.105 4.350 -0.117 0.000 0.193 159 E C 1.866 178.481 176.600 0.025 0.000 0.989 159 E CA 0.960 57.384 56.400 0.041 0.000 0.800 159 E CB -0.181 29.547 29.700 0.047 0.000 0.746 159 E HN 0.493 nan 8.360 nan 0.000 0.452 160 F N 1.094 120.961 119.950 -0.139 0.000 2.134 160 F HA -0.170 4.287 4.527 -0.117 0.000 0.299 160 F C 2.034 177.751 175.800 -0.138 0.000 1.097 160 F CA 1.113 58.963 58.000 -0.250 0.000 1.264 160 F CB -0.493 38.240 39.000 -0.444 0.000 1.001 160 F HN -0.133 nan 8.300 nan 0.000 0.479 161 V N 0.824 120.615 119.914 -0.205 0.000 2.392 161 V HA -0.292 3.758 4.120 -0.117 0.000 0.249 161 V C 2.318 178.259 176.094 -0.256 0.000 1.059 161 V CA 2.278 64.407 62.300 -0.286 0.000 1.051 161 V CB -0.723 31.050 31.823 -0.082 0.000 0.658 161 V HN 0.366 nan 8.190 nan 0.000 0.455 162 E N -0.181 119.927 120.200 -0.153 0.000 2.153 162 E HA -0.198 4.082 4.350 -0.117 0.000 0.194 162 E C 2.459 178.970 176.600 -0.148 0.000 0.988 162 E CA 0.966 57.295 56.400 -0.118 0.000 0.811 162 E CB -0.157 29.506 29.700 -0.062 0.000 0.746 162 E HN 0.582 nan 8.360 nan 0.000 0.466 163 R N 0.287 120.673 120.500 -0.191 0.000 2.073 163 R HA -0.072 4.198 4.340 -0.117 0.000 0.229 163 R C 2.442 178.609 176.300 -0.222 0.000 1.120 163 R CA 0.554 56.551 56.100 -0.171 0.000 0.967 163 R CB -0.322 29.899 30.300 -0.132 0.000 0.862 163 R HN 0.086 nan 8.270 nan 0.000 0.436 164 L N 1.184 122.161 121.223 -0.410 0.000 2.083 164 L HA -0.124 4.147 4.340 -0.117 0.000 0.209 164 L C 2.092 178.816 176.870 -0.243 0.000 1.083 164 L CA 2.017 56.610 54.840 -0.411 0.000 0.752 164 L CB -0.471 41.153 42.059 -0.725 0.000 0.899 164 L HN 0.240 nan 8.230 nan 0.000 0.433 165 T N -4.777 109.648 114.554 -0.215 0.000 3.144 165 T HA 0.081 4.361 4.350 -0.117 0.000 0.249 165 T C 0.995 175.634 174.700 -0.101 0.000 1.089 165 T CA 0.100 62.115 62.100 -0.143 0.000 0.989 165 T CB -0.271 68.518 68.868 -0.132 0.000 0.992 165 T HN 0.375 nan 8.240 nan 0.000 0.540 166 K N 0.206 120.547 120.400 -0.099 0.000 3.274 166 K HA -0.216 4.034 4.320 -0.117 0.000 0.300 166 K C 1.074 177.638 176.600 -0.060 0.000 1.230 166 K CA 1.091 57.337 56.287 -0.069 0.000 0.884 166 K CB -1.073 31.396 32.500 -0.051 0.000 1.242 166 K HN 0.461 nan 8.250 nan 0.000 0.467 167 K N 0.437 120.796 120.400 -0.068 0.000 2.217 167 K HA -0.012 4.238 4.320 -0.117 0.000 0.202 167 K C 1.005 177.577 176.600 -0.046 0.000 1.051 167 K CA 0.779 57.034 56.287 -0.053 0.000 0.952 167 K CB 0.224 32.691 32.500 -0.054 0.000 0.736 167 K HN 0.142 nan 8.250 nan 0.000 0.453 168 S N 0.258 115.925 115.700 -0.054 0.000 2.537 168 S HA 0.096 4.496 4.470 -0.117 0.000 0.301 168 S C 0.018 174.589 174.600 -0.049 0.000 1.092 168 S CA -0.771 57.401 58.200 -0.046 0.000 1.048 168 S CB 1.700 64.871 63.200 -0.048 0.000 1.053 168 S HN 0.052 nan 8.310 nan 0.000 0.501 169 D N 2.812 123.187 120.400 -0.042 0.000 2.348 169 D HA 0.127 4.697 4.640 -0.117 0.000 0.211 169 D C 0.512 176.778 176.300 -0.057 0.000 0.998 169 D CA 0.396 54.369 54.000 -0.044 0.000 0.873 169 D CB -0.022 40.756 40.800 -0.036 0.000 0.925 169 D HN 0.603 nan 8.370 nan 0.000 0.524 170 M N 2.382 121.945 119.600 -0.061 0.000 2.251 170 M HA 0.079 4.490 4.480 -0.117 0.000 0.343 170 M C -1.957 174.277 176.300 -0.110 0.000 1.245 170 M CA -0.773 54.477 55.300 -0.083 0.000 1.061 170 M CB 0.299 32.862 32.600 -0.061 0.000 1.723 170 M HN -0.050 nan 8.290 nan 0.000 0.449 171 P HA 0.235 nan 4.420 nan 0.000 0.272 171 P C -1.161 176.048 177.300 -0.152 0.000 1.223 171 P CA -0.006 62.948 63.100 -0.243 0.000 0.784 171 P CB 0.798 32.181 31.700 -0.527 0.000 0.923 172 L N 2.961 124.186 121.223 0.004 0.000 2.334 172 L HA 0.483 4.753 4.340 -0.117 0.000 0.273 172 L C -1.923 175.119 176.870 0.287 0.000 1.013 172 L CA -2.486 52.455 54.840 0.168 0.000 0.816 172 L CB 2.008 44.178 42.059 0.186 0.000 1.278 172 L HN 0.274 nan 8.230 nan 0.000 0.431 173 P HA 0.038 nan 4.420 nan 0.000 0.275 173 P C -1.315 176.182 177.300 0.328 0.000 1.227 173 P CA -0.422 62.906 63.100 0.379 0.000 0.781 173 P CB 1.049 33.020 31.700 0.451 0.000 0.906 174 Q N 1.676 121.659 119.800 0.305 0.000 2.299 174 Q HA 0.316 4.586 4.340 -0.117 0.000 0.246 174 Q C -1.233 175.069 176.000 0.504 0.000 0.935 174 Q CA -0.253 55.661 55.803 0.185 0.000 0.887 174 Q CB 0.296 29.013 28.738 -0.035 0.000 1.223 174 Q HN 0.246 nan 8.270 nan 0.000 0.439 175 F N 1.154 121.282 119.950 0.296 0.000 2.480 175 F HA 0.279 4.736 4.527 -0.117 0.000 0.329 175 F C 0.468 176.356 175.800 0.146 0.000 1.091 175 F CA -1.154 57.001 58.000 0.258 0.000 0.972 175 F CB 1.518 40.606 39.000 0.147 0.000 1.150 175 F HN 0.569 nan 8.300 nan 0.000 0.467 176 T N -1.505 113.246 114.554 0.329 0.000 2.856 176 T HA 0.321 4.602 4.350 -0.117 0.000 0.306 176 T C 0.709 175.450 174.700 0.067 0.000 1.062 176 T CA -0.006 62.195 62.100 0.168 0.000 1.083 176 T CB 0.850 69.703 68.868 -0.025 0.000 0.984 176 T HN 0.638 nan 8.240 nan 0.000 0.542 177 S N -1.346 114.405 115.700 0.086 0.000 2.780 177 S HA 0.066 4.466 4.470 -0.117 0.000 0.248 177 S C 1.834 176.579 174.600 0.241 0.000 1.036 177 S CA -0.030 58.237 58.200 0.111 0.000 1.061 177 S CB -1.087 62.261 63.200 0.248 0.000 1.037 177 S HN 0.992 nan 8.310 nan 0.000 0.584 178 C N 0.133 119.553 119.300 0.200 0.000 2.448 178 C HA 0.346 4.736 4.460 -0.117 0.000 0.280 178 C C 1.467 176.585 174.990 0.213 0.000 1.398 178 C CA -0.572 58.564 59.018 0.196 0.000 1.774 178 C CB -2.025 25.817 27.740 0.170 0.000 1.888 178 C HN 0.710 nan 8.230 nan 0.000 0.519 179 C N 4.632 124.088 119.300 0.260 0.000 2.349 179 C HA 0.421 4.811 4.460 -0.117 0.000 0.348 179 C C -0.202 174.972 174.990 0.306 0.000 1.223 179 C CA -1.579 57.602 59.018 0.271 0.000 1.746 179 C CB 0.049 27.965 27.740 0.294 0.000 2.360 179 C HN 0.541 nan 8.230 nan 0.000 0.533 180 P HA 0.013 nan 4.420 nan 0.000 0.226 180 P C 1.434 178.827 177.300 0.156 0.000 1.153 180 P CA 1.651 64.873 63.100 0.203 0.000 0.777 180 P CB 0.040 31.851 31.700 0.185 0.000 0.794 181 G N -0.286 108.632 108.800 0.197 0.000 2.404 181 G HA2 -0.242 3.649 3.960 -0.117 0.000 0.215 181 G HA3 -0.242 3.649 3.960 -0.117 0.000 0.215 181 G C 1.568 176.708 174.900 0.401 0.000 1.174 181 G CA 0.285 45.510 45.100 0.209 0.000 0.780 181 G HN 0.307 nan 8.290 nan 0.000 0.537 182 W N 1.221 122.682 121.300 0.269 0.000 2.363 182 W HA -0.104 4.485 4.660 -0.117 0.000 0.296 182 W C 2.304 179.029 176.519 0.344 0.000 1.212 182 W CA 1.162 58.683 57.345 0.293 0.000 1.260 182 W CB 0.038 29.544 29.460 0.077 0.000 1.131 182 W HN 0.311 nan 8.180 nan 0.000 0.530 183 Q N 0.650 120.561 119.800 0.186 0.000 2.030 183 Q HA -0.286 3.984 4.340 -0.117 0.000 0.204 183 Q C 2.327 178.322 176.000 -0.009 0.000 0.986 183 Q CA 2.181 58.019 55.803 0.059 0.000 0.843 183 Q CB -0.503 28.340 28.738 0.174 0.000 0.904 183 Q HN 0.219 nan 8.270 nan 0.000 0.420 184 K N -0.184 120.250 120.400 0.056 0.000 2.097 184 K HA -0.212 4.038 4.320 -0.117 0.000 0.206 184 K C 2.019 178.671 176.600 0.087 0.000 1.049 184 K CA 1.096 57.382 56.287 -0.001 0.000 0.933 184 K CB -0.160 32.209 32.500 -0.218 0.000 0.717 184 K HN 0.182 nan 8.250 nan 0.000 0.442 185 Y N 0.746 121.130 120.300 0.141 0.000 2.114 185 Y HA -0.250 4.229 4.550 -0.117 0.000 0.284 185 Y C 2.048 178.101 175.900 0.255 0.000 1.143 185 Y CA 1.939 60.258 58.100 0.366 0.000 1.135 185 Y CB -0.465 38.354 38.460 0.597 0.000 0.980 185 Y HN 0.143 nan 8.280 nan 0.000 0.499 186 A N 0.257 123.141 122.820 0.107 0.000 1.877 186 A HA -0.205 4.045 4.320 -0.117 0.000 0.216 186 A C 2.052 179.540 177.584 -0.160 0.000 1.186 186 A CA 1.908 53.861 52.037 -0.141 0.000 0.620 186 A CB -0.803 17.786 19.000 -0.686 0.000 0.822 186 A HN 0.642 nan 8.150 nan 0.000 0.443 187 E N -0.975 119.078 120.200 -0.244 0.000 2.204 187 E HA -0.119 4.161 4.350 -0.117 0.000 0.195 187 E C 1.836 178.315 176.600 -0.202 0.000 0.990 187 E CA 1.514 57.781 56.400 -0.221 0.000 0.821 187 E CB -0.159 29.432 29.700 -0.181 0.000 0.750 187 E HN 0.641 nan 8.360 nan 0.000 0.477 188 T N -0.587 113.814 114.554 -0.256 0.000 2.953 188 T HA -0.020 4.260 4.350 -0.117 0.000 0.247 188 T C 1.158 175.479 174.700 -0.632 0.000 1.029 188 T CA 0.713 62.530 62.100 -0.471 0.000 1.144 188 T CB -0.085 68.381 68.868 -0.669 0.000 0.870 188 T HN 0.177 nan 8.240 nan 0.000 0.446 189 Y N -0.976 119.133 120.300 -0.320 0.000 2.509 189 Y HA 0.319 4.799 4.550 -0.117 0.000 0.270 189 Y C 0.296 175.784 175.900 -0.687 0.000 1.103 189 Y CA -0.249 57.542 58.100 -0.515 0.000 1.278 189 Y CB 0.382 38.412 38.460 -0.717 0.000 1.087 189 Y HN 0.188 nan 8.280 nan 0.000 0.542 190 Y N 0.315 120.632 120.300 0.028 0.000 2.555 190 Y HA 0.294 4.774 4.550 -0.117 0.000 0.317 190 Y C -1.870 174.037 175.900 0.012 0.000 0.928 190 Y CA -2.652 55.492 58.100 0.074 0.000 1.116 190 Y CB 0.446 39.017 38.460 0.185 0.000 1.169 190 Y HN -0.063 nan 8.280 nan 0.000 0.627 191 P HA -0.230 nan 4.420 nan 0.000 0.219 191 P C 1.093 178.412 177.300 0.032 0.000 1.146 191 P CA 1.660 64.745 63.100 -0.026 0.000 0.808 191 P CB 0.454 32.111 31.700 -0.071 0.000 0.779 192 E N 0.669 120.923 120.200 0.090 0.000 2.338 192 E HA -0.106 4.174 4.350 -0.117 0.000 0.197 192 E C 1.804 178.513 176.600 0.181 0.000 1.007 192 E CA 0.715 57.183 56.400 0.113 0.000 0.849 192 E CB -1.023 28.749 29.700 0.120 0.000 0.774 192 E HN 0.351 nan 8.360 nan 0.000 0.506 193 L N 0.675 122.049 121.223 0.252 0.000 2.592 193 L HA 0.160 4.430 4.340 -0.117 0.000 0.227 193 L C 2.262 179.324 176.870 0.320 0.000 1.127 193 L CA -0.144 54.909 54.840 0.354 0.000 0.884 193 L CB -0.212 42.119 42.059 0.454 0.000 1.065 193 L HN 0.022 nan 8.230 nan 0.000 0.457 194 L N 0.945 122.244 121.223 0.127 0.000 2.127 194 L HA -0.146 4.124 4.340 -0.117 0.000 0.211 194 L C -0.175 176.734 176.870 0.064 0.000 1.089 194 L CA 1.240 56.066 54.840 -0.024 0.000 0.757 194 L CB -1.704 40.226 42.059 -0.215 0.000 0.899 194 L HN 0.271 nan 8.230 nan 0.000 0.434 195 P HA -0.167 nan 4.420 nan 0.000 0.228 195 P C 1.128 178.375 177.300 -0.089 0.000 1.151 195 P CA 1.429 64.509 63.100 -0.033 0.000 0.770 195 P CB -0.200 31.447 31.700 -0.089 0.000 0.786 196 H N -1.767 117.242 119.070 -0.101 0.000 2.502 196 H HA 0.073 4.559 4.556 -0.117 0.000 0.283 196 H C 0.622 175.854 175.328 -0.159 0.000 1.015 196 H CA 0.094 55.934 56.048 -0.346 0.000 1.298 196 H CB -0.291 28.821 29.762 -1.083 0.000 1.411 196 H HN 0.119 nan 8.280 nan 0.000 0.556 197 F N 1.873 121.817 119.950 -0.010 0.000 2.563 197 F HA -0.063 4.393 4.527 -0.117 0.000 0.363 197 F C 1.298 177.163 175.800 0.108 0.000 1.123 197 F CA 0.105 58.192 58.000 0.145 0.000 1.307 197 F CB 0.543 39.606 39.000 0.106 0.000 1.115 197 F HN -0.113 nan 8.300 nan 0.000 0.592 198 S N 1.609 117.455 115.700 0.244 0.000 2.568 198 S HA 0.035 4.435 4.470 -0.117 0.000 0.282 198 S C 1.252 175.979 174.600 0.212 0.000 1.338 198 S CA -0.080 58.228 58.200 0.180 0.000 1.045 198 S CB 0.591 63.892 63.200 0.169 0.000 0.873 198 S HN 0.811 nan 8.310 nan 0.000 0.516 199 T N 1.458 116.097 114.554 0.142 0.000 3.148 199 T HA 0.113 4.393 4.350 -0.117 0.000 0.253 199 T C 0.861 175.632 174.700 0.117 0.000 1.134 199 T CA -0.148 62.025 62.100 0.123 0.000 1.051 199 T CB -0.992 67.922 68.868 0.075 0.000 0.959 199 T HN 0.535 nan 8.240 nan 0.000 0.525 200 C N 2.657 122.032 119.300 0.125 0.000 2.676 200 C HA 0.351 4.741 4.460 -0.117 0.000 0.416 200 C C 1.136 176.204 174.990 0.130 0.000 1.299 200 C CA -0.903 58.182 59.018 0.112 0.000 2.048 200 C CB -0.053 27.755 27.740 0.113 0.000 2.713 200 C HN 0.533 nan 8.230 nan 0.000 0.624 201 K N 1.457 121.919 120.400 0.104 0.000 2.118 201 K HA 0.313 4.563 4.320 -0.117 0.000 0.240 201 K C 0.631 177.306 176.600 0.125 0.000 1.035 201 K CA -0.154 56.199 56.287 0.109 0.000 0.899 201 K CB 0.522 33.068 32.500 0.078 0.000 1.085 201 K HN 0.868 nan 8.250 nan 0.000 0.498 202 S N 0.306 116.086 115.700 0.133 0.000 2.608 202 S HA 0.098 4.498 4.470 -0.117 0.000 0.261 202 S C -1.976 172.697 174.600 0.121 0.000 1.314 202 S CA -1.115 57.175 58.200 0.150 0.000 0.992 202 S CB 0.820 64.110 63.200 0.151 0.000 0.935 202 S HN 0.301 nan 8.310 nan 0.000 0.564 203 P HA -0.089 nan 4.420 nan 0.000 0.216 203 P C 1.469 178.802 177.300 0.055 0.000 1.150 203 P CA 0.615 63.755 63.100 0.066 0.000 0.843 203 P CB -0.047 31.677 31.700 0.041 0.000 0.787 204 I N -0.501 120.109 120.570 0.068 0.000 2.394 204 I HA -0.068 4.033 4.170 -0.117 0.000 0.251 204 I C 2.051 178.194 176.117 0.043 0.000 1.136 204 I CA 1.499 62.828 61.300 0.050 0.000 1.425 204 I CB -1.231 36.792 38.000 0.039 0.000 1.079 204 I HN -0.129 nan 8.210 nan 0.000 0.425 205 G N 0.170 109.002 108.800 0.054 0.000 2.418 205 G HA2 -0.248 3.642 3.960 -0.117 0.000 0.217 205 G HA3 -0.248 3.642 3.960 -0.117 0.000 0.217 205 G C 1.641 176.567 174.900 0.042 0.000 1.158 205 G CA 0.961 46.089 45.100 0.047 0.000 0.771 205 G HN 0.389 nan 8.290 nan 0.000 0.545 206 M N 0.280 119.905 119.600 0.042 0.000 2.175 206 M HA -0.019 4.391 4.480 -0.117 0.000 0.264 206 M C 2.394 178.717 176.300 0.038 0.000 1.063 206 M CA 0.921 56.238 55.300 0.028 0.000 1.119 206 M CB -0.353 32.251 32.600 0.007 0.000 1.377 206 M HN 0.163 nan 8.290 nan 0.000 0.415 207 N N 0.887 119.620 118.700 0.055 0.000 2.084 207 N HA -0.099 4.571 4.740 -0.117 0.000 0.190 207 N C 1.766 177.329 175.510 0.089 0.000 1.030 207 N CA 1.848 54.950 53.050 0.086 0.000 0.849 207 N CB -0.507 38.038 38.487 0.096 0.000 1.012 207 N HN 0.342 nan 8.380 nan 0.000 0.423 208 G N -0.006 108.832 108.800 0.062 0.000 2.418 208 G HA2 -0.165 3.725 3.960 -0.117 0.000 0.217 208 G HA3 -0.165 3.725 3.960 -0.117 0.000 0.217 208 G C 1.628 176.567 174.900 0.065 0.000 1.158 208 G CA 1.264 46.398 45.100 0.056 0.000 0.771 208 G HN 0.514 nan 8.290 nan 0.000 0.545 209 A N 0.534 123.384 122.820 0.051 0.000 1.873 209 A HA 0.142 4.392 4.320 -0.117 0.000 0.215 209 A C 2.435 180.050 177.584 0.052 0.000 1.186 209 A CA 1.196 53.261 52.037 0.046 0.000 0.616 209 A CB -0.432 18.587 19.000 0.032 0.000 0.823 209 A HN 0.336 nan 8.150 nan 0.000 0.442 210 L N -0.756 120.494 121.223 0.044 0.000 2.083 210 L HA -0.180 4.090 4.340 -0.117 0.000 0.209 210 L C 3.063 179.956 176.870 0.038 0.000 1.083 210 L CA 0.928 55.791 54.840 0.037 0.000 0.752 210 L CB -0.500 41.568 42.059 0.015 0.000 0.899 210 L HN 0.455 nan 8.230 nan 0.000 0.433 211 A N 0.095 122.967 122.820 0.087 0.000 1.933 211 A HA -0.183 4.067 4.320 -0.117 0.000 0.218 211 A C 2.149 179.872 177.584 0.231 0.000 1.175 211 A CA 1.437 53.596 52.037 0.203 0.000 0.628 211 A CB -0.238 19.017 19.000 0.425 0.000 0.814 211 A HN 0.340 nan 8.150 nan 0.000 0.444 212 K N -0.667 119.829 120.400 0.161 0.000 2.444 212 K HA 0.039 4.290 4.320 -0.117 0.000 0.193 212 K C 1.329 177.991 176.600 0.103 0.000 1.024 212 K CA 1.039 57.413 56.287 0.144 0.000 1.077 212 K CB 0.179 32.748 32.500 0.115 0.000 0.833 212 K HN 0.759 nan 8.250 nan 0.000 0.517 213 T N -2.761 111.841 114.554 0.081 0.000 3.447 213 T HA -0.054 4.226 4.350 -0.117 0.000 0.218 213 T C 1.657 176.393 174.700 0.059 0.000 0.972 213 T CA -0.271 61.869 62.100 0.067 0.000 1.264 213 T CB -0.823 68.082 68.868 0.062 0.000 1.284 213 T HN 0.060 nan 8.240 nan 0.000 0.361 214 Y N 2.634 122.871 120.300 -0.104 0.000 2.097 214 Y HA 0.106 4.588 4.550 -0.114 0.000 0.282 214 Y C 2.654 178.395 175.900 -0.265 0.000 1.152 214 Y CA 1.890 59.887 58.100 -0.171 0.000 1.136 214 Y CB -1.017 37.325 38.460 -0.196 0.000 0.975 214 Y HN 0.390 nan 8.280 nan 0.000 0.498 215 G N -0.231 108.337 108.800 -0.386 0.000 2.421 215 G HA2 -0.277 3.614 3.960 -0.117 0.000 0.216 215 G HA3 -0.277 3.614 3.960 -0.117 0.000 0.216 215 G C 1.849 176.593 174.900 -0.259 0.000 1.171 215 G CA 1.250 45.904 45.100 -0.744 0.000 0.775 215 G HN 0.638 nan 8.290 nan 0.000 0.543 216 A N 0.538 123.361 122.820 0.005 0.000 1.933 216 A HA -0.051 4.199 4.320 -0.117 0.000 0.218 216 A C 2.164 179.708 177.584 -0.066 0.000 1.175 216 A CA 2.097 54.192 52.037 0.096 0.000 0.628 216 A CB -0.453 18.654 19.000 0.178 0.000 0.814 216 A HN 0.513 nan 8.150 nan 0.000 0.444 217 E N -0.635 119.499 120.200 -0.110 0.000 2.028 217 E HA -0.199 4.081 4.350 -0.117 0.000 0.191 217 E C 2.211 178.685 176.600 -0.210 0.000 0.988 217 E CA 0.802 57.129 56.400 -0.122 0.000 0.799 217 E CB -0.082 29.566 29.700 -0.087 0.000 0.755 217 E HN 0.360 nan 8.360 nan 0.000 0.447 218 R N -0.186 120.100 120.500 -0.356 0.000 2.120 218 R HA -0.071 4.199 4.340 -0.117 0.000 0.234 218 R C 1.962 178.066 176.300 -0.326 0.000 1.123 218 R CA 0.955 56.825 56.100 -0.384 0.000 0.975 218 R CB -0.227 29.709 30.300 -0.606 0.000 0.866 218 R HN 0.368 nan 8.270 nan 0.000 0.446 219 M N 0.275 119.626 119.600 -0.414 0.000 2.502 219 M HA 0.086 4.496 4.480 -0.117 0.000 0.243 219 M C 0.183 176.188 176.300 -0.492 0.000 1.130 219 M CA 0.316 55.270 55.300 -0.577 0.000 1.055 219 M CB -0.184 31.682 32.600 -1.223 0.000 1.457 219 M HN 0.026 nan 8.290 nan 0.000 0.488 220 K N 0.336 120.575 120.400 -0.268 0.000 3.117 220 K HA -0.195 4.055 4.320 -0.117 0.000 0.269 220 K C -1.201 175.443 176.600 0.074 0.000 1.098 220 K CA 0.502 56.741 56.287 -0.080 0.000 0.785 220 K CB -1.981 30.494 32.500 -0.042 0.000 1.242 220 K HN 0.181 nan 8.250 nan 0.000 0.491 221 Y N 0.738 121.066 120.300 0.048 0.000 2.335 221 Y HA 0.230 4.727 4.550 -0.089 0.000 0.323 221 Y C 0.863 176.793 175.900 0.050 0.000 1.224 221 Y CA -2.015 56.120 58.100 0.059 0.000 1.241 221 Y CB 0.653 39.167 38.460 0.090 0.000 1.235 221 Y HN 0.031 nan 8.280 nan 0.000 0.492 222 D N 2.955 123.485 120.400 0.216 0.000 2.343 222 D HA 0.164 4.734 4.640 -0.117 0.000 0.255 222 D C -2.005 174.378 176.300 0.138 0.000 1.187 222 D CA -2.151 51.926 54.000 0.129 0.000 0.875 222 D CB 1.437 42.287 40.800 0.083 0.000 1.136 222 D HN 0.173 nan 8.370 nan 0.000 0.469 223 P HA -0.151 nan 4.420 nan 0.000 0.218 223 P C 0.747 178.111 177.300 0.106 0.000 1.146 223 P CA 1.391 64.568 63.100 0.129 0.000 0.813 223 P CB 0.206 31.967 31.700 0.103 0.000 0.778 224 K N -0.794 119.656 120.400 0.084 0.000 2.283 224 K HA -0.089 4.161 4.320 -0.117 0.000 0.202 224 K C 1.674 178.315 176.600 0.068 0.000 1.048 224 K CA 0.818 57.148 56.287 0.072 0.000 0.948 224 K CB -0.159 32.374 32.500 0.056 0.000 0.742 224 K HN 0.183 nan 8.250 nan 0.000 0.458 225 Q N 0.282 120.114 119.800 0.054 0.000 2.360 225 Q HA 0.080 4.350 4.340 -0.117 0.000 0.202 225 Q C -0.179 175.827 176.000 0.010 0.000 0.915 225 Q CA 0.265 56.076 55.803 0.013 0.000 0.943 225 Q CB 0.613 29.331 28.738 -0.033 0.000 1.064 225 Q HN 0.028 nan 8.270 nan 0.000 0.511 226 V N 1.861 121.818 119.914 0.071 0.000 2.406 226 V HA 0.111 4.161 4.120 -0.117 0.000 0.272 226 V C -0.736 175.455 176.094 0.161 0.000 1.043 226 V CA -0.594 61.764 62.300 0.097 0.000 0.915 226 V CB 0.429 32.352 31.823 0.166 0.000 0.988 226 V HN 0.125 nan 8.190 nan 0.000 0.466 227 Y N 4.825 125.133 120.300 0.013 0.000 2.402 227 Y HA 0.490 4.968 4.550 -0.120 0.000 0.332 227 Y C 0.684 176.621 175.900 0.061 0.000 0.960 227 Y CA -0.911 57.209 58.100 0.033 0.000 1.228 227 Y CB 1.262 39.729 38.460 0.013 0.000 1.120 227 Y HN 0.755 nan 8.280 nan 0.000 0.491 228 T N 3.110 117.501 114.554 -0.273 0.000 2.780 228 T HA 0.567 4.847 4.350 -0.117 0.000 0.294 228 T C -0.669 173.827 174.700 -0.340 0.000 0.949 228 T CA -0.697 61.287 62.100 -0.192 0.000 1.074 228 T CB 1.005 69.819 68.868 -0.089 0.000 0.910 228 T HN 0.346 nan 8.240 nan 0.000 0.501 229 V N 3.497 123.320 119.914 -0.153 0.000 2.325 229 V HA 0.409 4.459 4.120 -0.117 0.000 0.280 229 V C 0.592 176.616 176.094 -0.117 0.000 1.016 229 V CA -0.927 61.298 62.300 -0.124 0.000 0.818 229 V CB 1.003 32.921 31.823 0.157 0.000 1.019 229 V HN 1.098 nan 8.190 nan 0.000 0.434 230 S N 6.097 121.705 115.700 -0.153 0.000 2.531 230 S HA 0.537 4.937 4.470 -0.117 0.000 0.279 230 S C -0.379 174.172 174.600 -0.082 0.000 1.305 230 S CA -0.172 57.963 58.200 -0.108 0.000 1.058 230 S CB 0.056 63.182 63.200 -0.123 0.000 0.899 230 S HN 0.553 nan 8.310 nan 0.000 0.493 231 I N 6.046 126.583 120.570 -0.056 0.000 2.420 231 I HA 0.352 4.452 4.170 -0.117 0.000 0.282 231 I C -0.270 175.850 176.117 0.005 0.000 1.019 231 I CA -0.358 60.926 61.300 -0.027 0.000 1.130 231 I CB 1.335 39.299 38.000 -0.060 0.000 1.262 231 I HN 0.456 nan 8.210 nan 0.000 0.454 232 M N 7.728 127.345 119.600 0.029 0.000 2.644 232 M HA 0.449 4.859 4.480 -0.117 0.000 0.304 232 M C -2.338 174.004 176.300 0.070 0.000 1.215 232 M CA -1.979 53.352 55.300 0.051 0.000 0.871 232 M CB 2.270 34.900 32.600 0.049 0.000 1.740 232 M HN 0.161 nan 8.290 nan 0.000 0.464 233 P HA 0.185 nan 4.420 nan 0.000 0.249 233 P C -0.360 176.987 177.300 0.079 0.000 1.583 233 P CA 0.125 63.273 63.100 0.080 0.000 0.988 233 P CB 0.065 31.817 31.700 0.087 0.000 1.530 234 C N -0.297 119.053 119.300 0.083 0.000 2.880 234 C HA 0.432 4.822 4.460 -0.117 0.000 0.320 234 C C 1.597 176.638 174.990 0.086 0.000 1.176 234 C CA -0.627 58.439 59.018 0.079 0.000 1.390 234 C CB 0.405 28.190 27.740 0.076 0.000 1.846 234 C HN 0.134 nan 8.230 nan 0.000 0.478 235 I N 3.409 124.027 120.570 0.080 0.000 2.480 235 I HA 0.055 4.155 4.170 -0.117 0.000 0.251 235 I C 2.504 178.611 176.117 -0.015 0.000 1.124 235 I CA 1.370 62.723 61.300 0.089 0.000 1.444 235 I CB -0.280 37.784 38.000 0.106 0.000 1.098 235 I HN 0.857 nan 8.210 nan 0.000 0.428 236 A N 0.780 123.582 122.820 -0.030 0.000 2.019 236 A HA -0.178 4.072 4.320 -0.117 0.000 0.219 236 A C 2.169 179.737 177.584 -0.028 0.000 1.164 236 A CA 1.331 53.314 52.037 -0.089 0.000 0.644 236 A CB -0.316 18.666 19.000 -0.029 0.000 0.805 236 A HN 0.182 nan 8.150 nan 0.000 0.449 237 K N 0.257 120.667 120.400 0.017 0.000 2.280 237 K HA -0.092 4.159 4.320 -0.117 0.000 0.202 237 K C 1.662 178.261 176.600 -0.001 0.000 1.047 237 K CA 1.197 57.504 56.287 0.033 0.000 0.942 237 K CB -0.197 32.324 32.500 0.035 0.000 0.739 237 K HN 0.578 nan 8.250 nan 0.000 0.457 238 K N -0.387 120.004 120.400 -0.016 0.000 2.097 238 K HA -0.156 4.094 4.320 -0.117 0.000 0.205 238 K C 2.106 178.743 176.600 0.060 0.000 1.050 238 K CA 1.098 57.427 56.287 0.070 0.000 0.938 238 K CB -0.222 32.485 32.500 0.345 0.000 0.718 238 K HN 0.124 nan 8.250 nan 0.000 0.442 239 Y N 2.079 122.113 120.300 -0.444 0.000 2.200 239 Y HA -0.189 4.291 4.550 -0.117 0.000 0.290 239 Y C 2.264 178.141 175.900 -0.038 0.000 1.137 239 Y CA 1.571 59.478 58.100 -0.321 0.000 1.163 239 Y CB -0.055 38.106 38.460 -0.499 0.000 0.988 239 Y HN 0.076 nan 8.280 nan 0.000 0.518 240 E N -0.296 120.003 120.200 0.166 0.000 2.051 240 E HA -0.173 4.107 4.350 -0.117 0.000 0.192 240 E C 2.384 178.986 176.600 0.004 0.000 0.991 240 E CA 1.204 57.667 56.400 0.105 0.000 0.799 240 E CB -0.667 29.116 29.700 0.139 0.000 0.748 240 E HN 0.634 nan 8.360 nan 0.000 0.449 241 G N 0.777 109.570 108.800 -0.013 0.000 2.462 241 G HA2 -0.219 3.671 3.960 -0.117 0.000 0.220 241 G HA3 -0.219 3.671 3.960 -0.117 0.000 0.220 241 G C 1.431 176.326 174.900 -0.008 0.000 1.121 241 G CA 0.544 45.616 45.100 -0.046 0.000 0.758 241 G HN 0.224 nan 8.290 nan 0.000 0.559 242 L N -0.129 121.110 121.223 0.026 0.000 2.591 242 L HA 0.208 4.478 4.340 -0.117 0.000 0.228 242 L C 1.165 178.010 176.870 -0.040 0.000 1.133 242 L CA -0.374 54.500 54.840 0.057 0.000 0.880 242 L CB 0.057 42.219 42.059 0.171 0.000 1.033 242 L HN 0.047 nan 8.230 nan 0.000 0.450 243 R N 1.015 121.450 120.500 -0.109 0.000 2.504 243 R HA -0.060 4.210 4.340 -0.117 0.000 0.291 243 R C -1.399 174.874 176.300 -0.046 0.000 0.974 243 R CA -0.993 55.035 56.100 -0.121 0.000 1.077 243 R CB 0.017 30.263 30.300 -0.090 0.000 0.926 243 R HN -0.087 nan 8.270 nan 0.000 0.407 244 P HA -0.266 nan 4.420 nan 0.000 0.217 244 P C 0.950 178.250 177.300 -0.000 0.000 1.151 244 P CA 1.305 64.400 63.100 -0.009 0.000 0.849 244 P CB 0.140 31.834 31.700 -0.009 0.000 0.787 245 E N 0.141 120.339 120.200 -0.004 0.000 2.418 245 E HA -0.114 4.166 4.350 -0.117 0.000 0.197 245 E C 0.584 177.192 176.600 0.012 0.000 1.026 245 E CA 0.576 56.979 56.400 0.005 0.000 0.862 245 E CB -0.890 28.812 29.700 0.003 0.000 0.799 245 E HN 0.317 nan 8.360 nan 0.000 0.518 246 L N 2.326 123.556 121.223 0.011 0.000 2.391 246 L HA 0.211 4.481 4.340 -0.117 0.000 0.249 246 L C 0.596 177.477 176.870 0.019 0.000 1.308 246 L CA 0.082 54.932 54.840 0.016 0.000 1.209 246 L CB -0.410 41.657 42.059 0.013 0.000 1.401 246 L HN 0.134 nan 8.230 nan 0.000 0.416 247 K N -1.541 118.872 120.400 0.022 0.000 3.099 247 K HA 0.113 4.363 4.320 -0.117 0.000 0.197 247 K C 0.858 177.474 176.600 0.028 0.000 1.114 247 K CA -0.010 56.293 56.287 0.027 0.000 1.024 247 K CB 0.294 32.810 32.500 0.027 0.000 0.711 247 K HN 0.182 nan 8.250 nan 0.000 0.432 248 S N -0.051 115.665 115.700 0.027 0.000 2.481 248 S HA -0.162 4.238 4.470 -0.117 0.000 0.231 248 S C 1.849 176.467 174.600 0.030 0.000 0.996 248 S CA 1.058 59.274 58.200 0.027 0.000 0.942 248 S CB -0.263 62.952 63.200 0.025 0.000 0.768 248 S HN 0.457 nan 8.310 nan 0.000 0.520 249 S N 0.309 116.030 115.700 0.036 0.000 2.561 249 S HA 0.432 4.832 4.470 -0.117 0.000 0.225 249 S C 1.617 176.242 174.600 0.043 0.000 0.977 249 S CA 0.527 58.753 58.200 0.043 0.000 0.926 249 S CB -0.457 62.776 63.200 0.054 0.000 0.769 249 S HN 1.401 nan 8.310 nan 0.000 0.533 250 G N 1.000 109.823 108.800 0.038 0.000 2.184 250 G HA2 -0.156 3.734 3.960 -0.117 0.000 0.206 250 G HA3 -0.156 3.734 3.960 -0.117 0.000 0.206 250 G C -0.078 174.846 174.900 0.040 0.000 0.995 250 G CA 0.079 45.201 45.100 0.037 0.000 0.651 250 G HN 0.859 nan 8.290 nan 0.000 0.511 251 M N -1.951 117.675 119.600 0.044 0.000 2.924 251 M HA 0.747 5.157 4.480 -0.117 0.000 0.271 251 M C -0.826 175.501 176.300 0.046 0.000 1.280 251 M CA -1.192 54.137 55.300 0.048 0.000 0.813 251 M CB 0.716 33.350 32.600 0.057 0.000 1.658 251 M HN -0.130 nan 8.290 nan 0.000 0.467 252 R N 2.145 122.674 120.500 0.049 0.000 2.504 252 R HA 0.049 4.319 4.340 -0.117 0.000 0.291 252 R C 0.130 176.447 176.300 0.027 0.000 0.974 252 R CA 0.248 56.372 56.100 0.040 0.000 1.077 252 R CB -0.386 29.945 30.300 0.051 0.000 0.926 252 R HN 0.648 nan 8.270 nan 0.000 0.407 253 D N 1.880 122.291 120.400 0.018 0.000 2.149 253 D HA -0.007 4.563 4.640 -0.117 0.000 0.201 253 D C 0.502 176.794 176.300 -0.014 0.000 0.972 253 D CA 1.260 55.269 54.000 0.016 0.000 0.835 253 D CB 0.289 41.102 40.800 0.021 0.000 0.966 253 D HN 0.417 nan 8.370 nan 0.000 0.476 254 I N 1.644 122.187 120.570 -0.045 0.000 2.390 254 I HA 0.094 4.194 4.170 -0.117 0.000 0.283 254 I C 0.572 176.587 176.117 -0.170 0.000 1.016 254 I CA -0.404 60.827 61.300 -0.115 0.000 1.151 254 I CB 2.040 39.972 38.000 -0.113 0.000 1.293 254 I HN -0.306 nan 8.210 nan 0.000 0.458 255 D N 4.770 125.012 120.400 -0.263 0.000 2.162 255 D HA 0.076 4.646 4.640 -0.117 0.000 0.203 255 D C 0.715 176.786 176.300 -0.382 0.000 0.967 255 D CA 0.913 54.746 54.000 -0.278 0.000 0.840 255 D CB 0.551 41.048 40.800 -0.504 0.000 0.972 255 D HN 0.569 nan 8.370 nan 0.000 0.482 256 A N -0.528 121.911 122.820 -0.636 0.000 2.587 256 A HA 0.627 4.877 4.320 -0.117 0.000 0.293 256 A C -0.940 176.146 177.584 -0.829 0.000 1.087 256 A CA -0.474 50.945 52.037 -1.029 0.000 0.692 256 A CB 2.060 20.801 19.000 -0.431 0.000 1.291 256 A HN -0.082 nan 8.150 nan 0.000 0.407 257 T N 1.546 115.480 114.554 -1.033 0.000 2.928 257 T HA 0.595 4.875 4.350 -0.117 0.000 0.296 257 T C -0.886 173.746 174.700 -0.115 0.000 1.000 257 T CA -0.191 61.628 62.100 -0.468 0.000 0.989 257 T CB 0.700 69.300 68.868 -0.447 0.000 1.005 257 T HN 0.500 nan 8.240 nan 0.000 0.442 258 L N 2.826 124.052 121.223 0.007 0.000 2.342 258 L HA 0.666 4.936 4.340 -0.117 0.000 0.271 258 L C 0.971 177.902 176.870 0.101 0.000 1.008 258 L CA -1.088 53.820 54.840 0.113 0.000 0.818 258 L CB 2.202 44.330 42.059 0.114 0.000 1.296 258 L HN 0.717 nan 8.230 nan 0.000 0.427 259 T N -2.997 111.641 114.554 0.139 0.000 2.847 259 T HA 0.167 4.447 4.350 -0.117 0.000 0.279 259 T C 1.063 175.819 174.700 0.094 0.000 0.984 259 T CA -0.492 61.688 62.100 0.133 0.000 0.988 259 T CB 1.303 70.293 68.868 0.204 0.000 1.040 259 T HN 0.592 nan 8.240 nan 0.000 0.528 260 T N 0.625 115.229 114.554 0.084 0.000 2.759 260 T HA -0.105 4.175 4.350 -0.117 0.000 0.269 260 T C 2.137 176.871 174.700 0.058 0.000 1.042 260 T CA 1.289 63.426 62.100 0.062 0.000 1.140 260 T CB -0.267 68.635 68.868 0.058 0.000 0.864 260 T HN 0.547 nan 8.240 nan 0.000 0.455 261 R N 0.939 121.484 120.500 0.075 0.000 2.081 261 R HA -0.086 4.185 4.340 -0.117 0.000 0.235 261 R C 2.533 178.847 176.300 0.025 0.000 1.131 261 R CA 1.491 57.629 56.100 0.063 0.000 0.960 261 R CB -0.232 30.153 30.300 0.141 0.000 0.856 261 R HN 0.544 nan 8.270 nan 0.000 0.436 262 E N 0.550 120.738 120.200 -0.021 0.000 2.150 262 E HA -0.180 4.100 4.350 -0.117 0.000 0.193 262 E C 1.894 178.553 176.600 0.098 0.000 0.985 262 E CA 0.730 57.094 56.400 -0.061 0.000 0.814 262 E CB -0.059 29.571 29.700 -0.116 0.000 0.752 262 E HN 0.101 nan 8.360 nan 0.000 0.466 263 L N 1.014 122.293 121.223 0.093 0.000 2.017 263 L HA -0.107 4.164 4.340 -0.117 0.000 0.208 263 L C 2.203 179.147 176.870 0.124 0.000 1.073 263 L CA 2.016 56.924 54.840 0.114 0.000 0.745 263 L CB -0.682 41.423 42.059 0.077 0.000 0.894 263 L HN 0.040 nan 8.230 nan 0.000 0.432 264 A N -1.202 121.679 122.820 0.101 0.000 1.908 264 A HA -0.314 3.936 4.320 -0.117 0.000 0.218 264 A C 2.335 179.991 177.584 0.120 0.000 1.181 264 A CA 1.967 54.070 52.037 0.109 0.000 0.627 264 A CB -1.328 17.639 19.000 -0.054 0.000 0.818 264 A HN 0.679 nan 8.150 nan 0.000 0.445 265 Y N 0.126 120.415 120.300 -0.020 0.000 2.128 265 Y HA -0.239 4.241 4.550 -0.117 0.000 0.284 265 Y C 2.315 178.230 175.900 0.025 0.000 1.154 265 Y CA 2.277 60.364 58.100 -0.022 0.000 1.149 265 Y CB -0.349 38.072 38.460 -0.065 0.000 0.976 265 Y HN 0.290 nan 8.280 nan 0.000 0.505 266 M N -0.443 119.189 119.600 0.054 0.000 2.117 266 M HA -0.208 4.202 4.480 -0.117 0.000 0.262 266 M C 2.156 178.440 176.300 -0.027 0.000 1.065 266 M CA 1.845 57.131 55.300 -0.023 0.000 1.114 266 M CB -0.410 32.263 32.600 0.121 0.000 1.361 266 M HN 0.318 nan 8.290 nan 0.000 0.408 267 I N 0.124 120.733 120.570 0.066 0.000 2.226 267 I HA -0.315 3.785 4.170 -0.117 0.000 0.245 267 I C 2.322 178.491 176.117 0.085 0.000 1.100 267 I CA 1.466 62.826 61.300 0.099 0.000 1.374 267 I CB -0.374 37.720 38.000 0.156 0.000 1.057 267 I HN 0.281 nan 8.210 nan 0.000 0.413 268 K N 0.507 120.957 120.400 0.083 0.000 2.025 268 K HA -0.136 4.114 4.320 -0.117 0.000 0.207 268 K C 2.160 178.705 176.600 -0.093 0.000 1.049 268 K CA 0.965 57.273 56.287 0.036 0.000 0.933 268 K CB -0.084 32.410 32.500 -0.009 0.000 0.714 268 K HN 0.096 nan 8.250 nan 0.000 0.438 269 K N 0.617 120.860 120.400 -0.263 0.000 2.152 269 K HA -0.092 4.158 4.320 -0.117 0.000 0.206 269 K C 1.950 178.469 176.600 -0.136 0.000 1.048 269 K CA 1.276 57.392 56.287 -0.284 0.000 0.933 269 K CB -0.209 31.995 32.500 -0.493 0.000 0.721 269 K HN 0.153 nan 8.250 nan 0.000 0.447 270 A N 0.054 122.819 122.820 -0.090 0.000 2.206 270 A HA 0.174 4.424 4.320 -0.117 0.000 0.211 270 A C 1.323 178.894 177.584 -0.023 0.000 1.158 270 A CA 1.100 53.110 52.037 -0.045 0.000 0.761 270 A CB -0.295 18.691 19.000 -0.023 0.000 0.801 270 A HN 0.381 nan 8.150 nan 0.000 0.473 271 G N -0.696 108.097 108.800 -0.013 0.000 2.160 271 G HA2 -0.230 3.660 3.960 -0.117 0.000 0.244 271 G HA3 -0.230 3.660 3.960 -0.117 0.000 0.244 271 G C 0.040 174.955 174.900 0.024 0.000 1.022 271 G CA 0.263 45.368 45.100 0.009 0.000 0.741 271 G HN 0.496 nan 8.290 nan 0.000 0.508 272 I N 0.861 121.452 120.570 0.035 0.000 2.452 272 I HA 0.145 4.245 4.170 -0.117 0.000 0.287 272 I C 0.385 176.526 176.117 0.041 0.000 1.079 272 I CA -0.373 60.944 61.300 0.029 0.000 1.387 272 I CB 0.917 38.936 38.000 0.031 0.000 1.404 272 I HN -0.003 nan 8.210 nan 0.000 0.522 273 D N 6.512 126.923 120.400 0.018 0.000 2.551 273 D HA -0.027 4.543 4.640 -0.117 0.000 0.223 273 D C 0.914 177.198 176.300 -0.028 0.000 1.144 273 D CA 0.014 54.029 54.000 0.025 0.000 1.025 273 D CB 0.027 40.835 40.800 0.012 0.000 1.085 273 D HN 0.399 nan 8.370 nan 0.000 0.506 274 F N 3.016 122.785 119.950 -0.302 0.000 2.087 274 F HA -0.303 4.151 4.527 -0.121 0.000 0.299 274 F C 2.137 177.762 175.800 -0.293 0.000 1.100 274 F CA 2.067 59.772 58.000 -0.492 0.000 1.226 274 F CB -0.088 38.119 39.000 -1.322 0.000 0.983 274 F HN 0.384 nan 8.300 nan 0.000 0.479 275 A N -0.640 122.163 122.820 -0.028 0.000 2.024 275 A HA -0.178 4.073 4.320 -0.117 0.000 0.220 275 A C 2.018 179.540 177.584 -0.103 0.000 1.164 275 A CA 1.526 53.547 52.037 -0.025 0.000 0.643 275 A CB -0.474 18.591 19.000 0.108 0.000 0.806 275 A HN 0.305 nan 8.150 nan 0.000 0.451 276 K N -0.485 119.856 120.400 -0.098 0.000 2.387 276 K HA 0.309 4.559 4.320 -0.117 0.000 0.198 276 K C -0.178 176.343 176.600 -0.131 0.000 1.022 276 K CA -0.091 56.142 56.287 -0.089 0.000 1.128 276 K CB -0.071 32.402 32.500 -0.045 0.000 0.853 276 K HN 0.445 nan 8.250 nan 0.000 0.523 277 L N 3.487 124.579 121.223 -0.218 0.000 2.397 277 L HA 0.134 4.404 4.340 -0.117 0.000 0.271 277 L C -1.709 175.039 176.870 -0.203 0.000 1.148 277 L CA -1.469 53.236 54.840 -0.224 0.000 0.825 277 L CB 0.354 42.215 42.059 -0.331 0.000 1.117 277 L HN -0.042 nan 8.230 nan 0.000 0.456 278 P HA 0.130 nan 4.420 nan 0.000 0.277 278 P C -1.245 175.976 177.300 -0.131 0.000 1.271 278 P CA -0.661 62.369 63.100 -0.117 0.000 0.795 278 P CB 0.702 32.353 31.700 -0.081 0.000 1.101 279 D N -0.267 120.070 120.400 -0.104 0.000 2.383 279 D HA 0.293 4.864 4.640 -0.117 0.000 0.252 279 D C 0.915 177.169 176.300 -0.076 0.000 1.166 279 D CA 0.525 54.467 54.000 -0.097 0.000 0.879 279 D CB 0.304 41.061 40.800 -0.072 0.000 1.164 279 D HN 0.383 nan 8.370 nan 0.000 0.462 280 G N 1.733 110.486 108.800 -0.078 0.000 2.539 280 G HA2 0.209 4.099 3.960 -0.117 0.000 0.258 280 G HA3 0.209 4.099 3.960 -0.117 0.000 0.258 280 G C -0.003 174.876 174.900 -0.035 0.000 1.202 280 G CA -0.519 44.549 45.100 -0.054 0.000 0.851 280 G HN 0.332 nan 8.290 nan 0.000 0.556 281 K N 0.327 120.713 120.400 -0.022 0.000 2.205 281 K HA 0.262 4.512 4.320 -0.117 0.000 0.279 281 K C 0.538 177.142 176.600 0.006 0.000 1.027 281 K CA -0.482 55.800 56.287 -0.007 0.000 0.932 281 K CB 0.659 33.157 32.500 -0.003 0.000 1.032 281 K HN 0.443 nan 8.250 nan 0.000 0.466 282 R N 2.317 122.826 120.500 0.016 0.000 2.643 282 R HA -0.022 4.248 4.340 -0.117 0.000 0.270 282 R C -0.434 175.897 176.300 0.052 0.000 1.061 282 R CA -0.127 55.993 56.100 0.033 0.000 1.107 282 R CB 0.387 30.709 30.300 0.036 0.000 0.999 282 R HN 0.687 nan 8.270 nan 0.000 0.460 283 D N 0.121 120.571 120.400 0.084 0.000 2.455 283 D HA -0.039 4.531 4.640 -0.117 0.000 0.241 283 D C 0.310 176.656 176.300 0.078 0.000 1.138 283 D CA 0.452 54.533 54.000 0.136 0.000 0.877 283 D CB 0.844 41.809 40.800 0.276 0.000 1.187 283 D HN 0.333 nan 8.370 nan 0.000 0.451 284 S N 2.267 118.013 115.700 0.077 0.000 2.515 284 S HA -0.075 4.325 4.470 -0.117 0.000 0.231 284 S C 1.230 175.812 174.600 -0.031 0.000 0.987 284 S CA 0.018 58.234 58.200 0.028 0.000 0.936 284 S CB 0.018 63.237 63.200 0.032 0.000 0.766 284 S HN 0.506 nan 8.310 nan 0.000 0.528 285 L N 0.199 121.377 121.223 -0.075 0.000 2.356 285 L HA 0.444 4.714 4.340 -0.117 0.000 0.193 285 L C 0.709 177.265 176.870 -0.524 0.000 1.087 285 L CA 1.349 56.033 54.840 -0.259 0.000 0.817 285 L CB 0.020 41.855 42.059 -0.374 0.000 1.035 285 L HN 0.147 nan 8.230 nan 0.000 0.482 286 M N -0.665 118.526 119.600 -0.683 0.000 3.101 286 M HA 0.384 4.794 4.480 -0.117 0.000 0.307 286 M C 0.572 176.577 176.300 -0.492 0.000 1.315 286 M CA 0.071 54.622 55.300 -1.249 0.000 0.734 286 M CB 1.046 32.814 32.600 -1.388 0.000 1.392 286 M HN 0.191 nan 8.290 nan 0.000 0.496 287 G N -0.377 108.312 108.800 -0.185 0.000 2.944 287 G HA2 0.077 3.967 3.960 -0.117 0.000 0.223 287 G HA3 0.077 3.967 3.960 -0.117 0.000 0.223 287 G C 0.130 175.087 174.900 0.095 0.000 1.071 287 G CA -0.160 44.958 45.100 0.030 0.000 0.806 287 G HN 0.465 nan 8.290 nan 0.000 0.538 288 E N 1.473 121.757 120.200 0.141 0.000 2.354 288 E HA 0.456 4.737 4.350 -0.117 0.000 0.269 288 E C -0.307 176.409 176.600 0.194 0.000 1.036 288 E CA -0.170 56.326 56.400 0.159 0.000 0.876 288 E CB 0.790 30.580 29.700 0.150 0.000 1.009 288 E HN 0.237 nan 8.360 nan 0.000 0.416 289 S N 1.944 117.704 115.700 0.099 0.000 2.588 289 S HA 0.524 4.924 4.470 -0.117 0.000 0.275 289 S C -0.337 174.277 174.600 0.022 0.000 1.130 289 S CA -0.726 57.502 58.200 0.048 0.000 0.855 289 S CB 1.570 64.793 63.200 0.039 0.000 1.116 289 S HN 0.594 nan 8.310 nan 0.000 0.472 290 T N -1.768 112.783 114.554 -0.006 0.000 2.937 290 T HA 0.669 4.950 4.350 -0.117 0.000 0.283 290 T C 1.451 176.149 174.700 -0.004 0.000 1.012 290 T CA -0.222 61.868 62.100 -0.016 0.000 0.997 290 T CB 0.740 69.587 68.868 -0.035 0.000 1.136 290 T HN 1.030 nan 8.240 nan 0.000 0.551 291 G N -0.208 108.581 108.800 -0.019 0.000 2.432 291 G HA2 0.058 3.948 3.960 -0.117 0.000 0.219 291 G HA3 0.058 3.948 3.960 -0.117 0.000 0.219 291 G C 1.503 176.427 174.900 0.040 0.000 1.135 291 G CA 0.597 45.704 45.100 0.012 0.000 0.767 291 G HN 1.035 nan 8.290 nan 0.000 0.550 292 G N 0.987 109.805 108.800 0.029 0.000 2.422 292 G HA2 0.060 3.950 3.960 -0.117 0.000 0.218 292 G HA3 0.060 3.950 3.960 -0.117 0.000 0.218 292 G C 1.974 176.972 174.900 0.162 0.000 1.146 292 G CA 1.451 46.612 45.100 0.102 0.000 0.769 292 G HN 0.610 nan 8.290 nan 0.000 0.547 293 A N -0.216 122.624 122.820 0.034 0.000 1.897 293 A HA 0.027 4.278 4.320 -0.117 0.000 0.215 293 A C 2.444 180.032 177.584 0.008 0.000 1.181 293 A CA 2.277 54.236 52.037 -0.129 0.000 0.620 293 A CB -0.934 17.945 19.000 -0.202 0.000 0.821 293 A HN 0.294 nan 8.150 nan 0.000 0.443 294 T N 0.618 115.220 114.554 0.081 0.000 2.867 294 T HA -0.083 4.197 4.350 -0.117 0.000 0.268 294 T C 1.603 176.394 174.700 0.151 0.000 1.057 294 T CA 1.412 63.606 62.100 0.156 0.000 1.136 294 T CB -0.684 68.304 68.868 0.200 0.000 0.874 294 T HN 0.598 nan 8.240 nan 0.000 0.466 295 I N -2.383 118.270 120.570 0.137 0.000 3.334 295 I HA 0.103 4.203 4.170 -0.117 0.000 0.282 295 I C 1.626 177.826 176.117 0.138 0.000 1.313 295 I CA 0.558 61.907 61.300 0.080 0.000 1.396 295 I CB -0.730 37.297 38.000 0.045 0.000 1.054 295 I HN 0.020 nan 8.210 nan 0.000 0.495 296 F N 3.115 123.055 119.950 -0.017 0.000 2.192 296 F HA -0.076 4.383 4.527 -0.115 0.000 0.301 296 F C 2.573 178.362 175.800 -0.018 0.000 1.079 296 F CA 1.595 59.584 58.000 -0.017 0.000 1.303 296 F CB -0.930 38.075 39.000 0.010 0.000 1.024 296 F HN 0.217 nan 8.300 nan 0.000 0.494 297 G N -0.549 108.358 108.800 0.178 0.000 2.586 297 G HA2 0.088 3.978 3.960 -0.117 0.000 0.215 297 G HA3 0.088 3.978 3.960 -0.117 0.000 0.215 297 G C 0.356 175.254 174.900 -0.003 0.000 1.128 297 G CA 0.954 46.110 45.100 0.093 0.000 0.774 297 G HN 0.251 nan 8.290 nan 0.000 0.543 298 V N -3.433 116.447 119.914 -0.057 0.000 2.960 298 V HA 0.732 4.782 4.120 -0.117 0.000 0.315 298 V C 0.199 176.199 176.094 -0.156 0.000 1.087 298 V CA -0.846 61.387 62.300 -0.111 0.000 0.982 298 V CB 1.328 33.070 31.823 -0.135 0.000 1.039 298 V HN -0.039 nan 8.190 nan 0.000 0.437 299 T N 2.088 116.513 114.554 -0.216 0.000 2.867 299 T HA 0.455 4.735 4.350 -0.117 0.000 0.297 299 T C 1.371 175.918 174.700 -0.256 0.000 0.989 299 T CA 1.616 63.552 62.100 -0.274 0.000 1.159 299 T CB -0.383 68.173 68.868 -0.519 0.000 0.928 299 T HN 2.631 nan 8.240 nan 0.000 0.538 300 G N 3.334 111.982 108.800 -0.253 0.000 2.213 300 G HA2 -0.230 3.661 3.960 -0.117 0.000 0.236 300 G HA3 -0.230 3.661 3.960 -0.117 0.000 0.236 300 G C 1.199 175.964 174.900 -0.224 0.000 0.991 300 G CA 0.280 45.236 45.100 -0.241 0.000 0.629 300 G HN 1.218 nan 8.290 nan 0.000 0.517 301 G N 0.385 109.056 108.800 -0.214 0.000 2.404 301 G HA2 0.070 3.960 3.960 -0.117 0.000 0.215 301 G HA3 0.070 3.960 3.960 -0.117 0.000 0.215 301 G C 1.798 176.529 174.900 -0.282 0.000 1.174 301 G CA 2.118 47.115 45.100 -0.171 0.000 0.780 301 G HN 0.943 nan 8.290 nan 0.000 0.537 302 V N 0.715 120.310 119.914 -0.531 0.000 2.343 302 V HA -0.207 3.843 4.120 -0.117 0.000 0.247 302 V C 2.691 178.493 176.094 -0.486 0.000 1.051 302 V CA 2.187 64.012 62.300 -0.791 0.000 1.036 302 V CB -0.381 30.914 31.823 -0.879 0.000 0.654 302 V HN 0.399 nan 8.190 nan 0.000 0.451 303 M N 0.313 119.627 119.600 -0.476 0.000 2.086 303 M HA -0.162 4.248 4.480 -0.117 0.000 0.261 303 M C 2.086 178.181 176.300 -0.342 0.000 1.067 303 M CA 2.077 57.077 55.300 -0.501 0.000 1.116 303 M CB -0.645 31.649 32.600 -0.510 0.000 1.348 303 M HN 0.425 nan 8.290 nan 0.000 0.407 304 E N -0.662 119.396 120.200 -0.236 0.000 2.051 304 E HA -0.178 4.102 4.350 -0.117 0.000 0.192 304 E C 1.855 178.408 176.600 -0.079 0.000 0.991 304 E CA 1.394 57.709 56.400 -0.142 0.000 0.799 304 E CB -0.235 29.474 29.700 0.015 0.000 0.748 304 E HN 0.576 nan 8.360 nan 0.000 0.449 305 A N 1.056 123.869 122.820 -0.012 0.000 1.933 305 A HA -0.124 4.126 4.320 -0.117 0.000 0.218 305 A C 2.379 180.030 177.584 0.112 0.000 1.175 305 A CA 1.856 53.961 52.037 0.112 0.000 0.628 305 A CB -0.781 18.369 19.000 0.250 0.000 0.814 305 A HN 0.430 nan 8.150 nan 0.000 0.444 306 A N -0.432 122.398 122.820 0.016 0.000 1.930 306 A HA 0.028 4.278 4.320 -0.117 0.000 0.217 306 A C 2.146 179.793 177.584 0.104 0.000 1.175 306 A CA 1.372 53.462 52.037 0.089 0.000 0.627 306 A CB -0.528 18.500 19.000 0.046 0.000 0.815 306 A HN 0.462 nan 8.150 nan 0.000 0.443 307 L N -0.925 120.222 121.223 -0.126 0.000 2.093 307 L HA -0.171 4.099 4.340 -0.117 0.000 0.208 307 L C 2.816 179.622 176.870 -0.107 0.000 1.085 307 L CA 1.248 55.906 54.840 -0.302 0.000 0.755 307 L CB -0.429 41.019 42.059 -1.019 0.000 0.904 307 L HN 0.348 nan 8.230 nan 0.000 0.435 308 R N -0.948 119.584 120.500 0.054 0.000 2.105 308 R HA -0.199 4.071 4.340 -0.117 0.000 0.239 308 R C 2.220 178.786 176.300 0.443 0.000 1.135 308 R CA 1.721 58.095 56.100 0.456 0.000 0.967 308 R CB -0.430 30.159 30.300 0.483 0.000 0.861 308 R HN 0.251 nan 8.270 nan 0.000 0.442 309 F N 1.002 121.055 119.950 0.171 0.000 2.118 309 F HA 0.025 4.483 4.527 -0.116 0.000 0.293 309 F C 2.376 178.240 175.800 0.107 0.000 1.102 309 F CA 1.156 59.218 58.000 0.103 0.000 1.247 309 F CB -0.341 38.681 39.000 0.037 0.000 1.017 309 F HN -0.051 nan 8.300 nan 0.000 0.475 310 A N -0.453 122.580 122.820 0.356 0.000 1.940 310 A HA -0.283 3.967 4.320 -0.117 0.000 0.219 310 A C 2.089 179.741 177.584 0.114 0.000 1.176 310 A CA 1.882 54.068 52.037 0.249 0.000 0.631 310 A CB -1.716 17.492 19.000 0.347 0.000 0.814 310 A HN 0.644 nan 8.150 nan 0.000 0.446 311 Y N 0.166 120.506 120.300 0.066 0.000 2.097 311 Y HA -0.228 4.252 4.550 -0.117 0.000 0.282 311 Y C 2.420 178.311 175.900 -0.015 0.000 1.152 311 Y CA 2.404 60.537 58.100 0.055 0.000 1.136 311 Y CB -0.205 38.336 38.460 0.135 0.000 0.975 311 Y HN 0.486 nan 8.280 nan 0.000 0.498 312 E N -0.546 119.747 120.200 0.156 0.000 2.208 312 E HA -0.127 4.153 4.350 -0.117 0.000 0.193 312 E C 2.137 178.630 176.600 -0.179 0.000 0.988 312 E CA 0.676 57.083 56.400 0.012 0.000 0.828 312 E CB -0.177 29.552 29.700 0.048 0.000 0.763 312 E HN 0.557 nan 8.360 nan 0.000 0.478 313 A N 0.147 122.796 122.820 -0.285 0.000 1.929 313 A HA -0.082 4.168 4.320 -0.117 0.000 0.216 313 A C 2.253 179.722 177.584 -0.192 0.000 1.176 313 A CA 1.007 52.852 52.037 -0.320 0.000 0.628 313 A CB -0.225 18.561 19.000 -0.357 0.000 0.816 313 A HN 0.193 nan 8.150 nan 0.000 0.444 314 V N 0.060 119.868 119.914 -0.177 0.000 2.379 314 V HA -0.138 3.912 4.120 -0.117 0.000 0.243 314 V C 2.910 178.887 176.094 -0.194 0.000 1.035 314 V CA 2.257 64.451 62.300 -0.177 0.000 1.035 314 V CB -0.904 30.806 31.823 -0.189 0.000 0.673 314 V HN 0.797 nan 8.190 nan 0.000 0.457 315 T N -2.699 111.702 114.554 -0.256 0.000 3.014 315 T HA 0.220 4.501 4.350 -0.117 0.000 0.263 315 T C 1.676 176.297 174.700 -0.132 0.000 1.078 315 T CA 1.271 63.233 62.100 -0.230 0.000 1.135 315 T CB 0.495 69.145 68.868 -0.363 0.000 0.895 315 T HN 0.971 nan 8.240 nan 0.000 0.480 316 G N 1.946 110.677 108.800 -0.114 0.000 2.176 316 G HA2 -0.246 3.644 3.960 -0.117 0.000 0.253 316 G HA3 -0.246 3.644 3.960 -0.117 0.000 0.253 316 G C -0.031 174.849 174.900 -0.032 0.000 0.979 316 G CA 0.448 45.503 45.100 -0.075 0.000 0.641 316 G HN 1.010 nan 8.290 nan 0.000 0.530 317 K N -0.117 120.281 120.400 -0.004 0.000 2.395 317 K HA 0.759 5.009 4.320 -0.117 0.000 0.247 317 K C -0.298 176.375 176.600 0.121 0.000 0.973 317 K CA -1.228 55.087 56.287 0.046 0.000 0.828 317 K CB 1.868 34.392 32.500 0.041 0.000 1.272 317 K HN 0.069 nan 8.250 nan 0.000 0.439 318 K N 1.910 122.339 120.400 0.047 0.000 2.326 318 K HA 0.203 4.453 4.320 -0.117 0.000 0.275 318 K C -2.095 174.330 176.600 -0.292 0.000 1.018 318 K CA -1.615 54.611 56.287 -0.102 0.000 0.962 318 K CB 0.401 32.807 32.500 -0.157 0.000 0.953 318 K HN 0.514 nan 8.250 nan 0.000 0.475 319 P HA 0.010 nan 4.420 nan 0.000 0.274 319 P C -0.422 176.432 177.300 -0.742 0.000 1.237 319 P CA -0.217 62.362 63.100 -0.869 0.000 0.793 319 P CB 0.680 31.796 31.700 -0.974 0.000 0.977 320 D N -0.794 119.274 120.400 -0.553 0.000 2.263 320 D HA -0.053 4.518 4.640 -0.117 0.000 0.208 320 D C 0.648 176.681 176.300 -0.445 0.000 0.971 320 D CA 1.552 55.307 54.000 -0.408 0.000 0.867 320 D CB 0.264 40.901 40.800 -0.272 0.000 0.929 320 D HN 0.265 nan 8.370 nan 0.000 0.492 321 S N -1.514 113.850 115.700 -0.560 0.000 2.548 321 S HA 0.249 4.650 4.470 -0.117 0.000 0.276 321 S C -0.516 173.744 174.600 -0.567 0.000 1.129 321 S CA -0.824 57.094 58.200 -0.470 0.000 0.931 321 S CB 0.569 63.555 63.200 -0.356 0.000 1.068 321 S HN 0.079 nan 8.310 nan 0.000 0.480 322 W N 1.644 122.834 121.300 -0.183 0.000 2.905 322 W HA 0.183 4.775 4.660 -0.115 0.000 0.251 322 W C 0.155 176.627 176.519 -0.077 0.000 1.305 322 W CA -0.359 56.947 57.345 -0.065 0.000 1.465 322 W CB 0.202 29.681 29.460 0.032 0.000 1.122 322 W HN 0.521 nan 8.180 nan 0.000 0.659 323 D N 0.508 120.888 120.400 -0.033 0.000 2.317 323 D HA 0.090 4.660 4.640 -0.117 0.000 0.252 323 D C -1.010 175.119 176.300 -0.286 0.000 1.174 323 D CA 0.117 54.093 54.000 -0.040 0.000 0.866 323 D CB 0.678 41.455 40.800 -0.039 0.000 1.127 323 D HN -0.147 nan 8.370 nan 0.000 0.467 324 F N 1.882 121.839 119.950 0.012 0.000 2.371 324 F HA 0.210 4.667 4.527 -0.117 0.000 0.343 324 F C 1.656 177.440 175.800 -0.026 0.000 1.150 324 F CA -0.637 57.355 58.000 -0.013 0.000 1.220 324 F CB 0.853 39.850 39.000 -0.004 0.000 1.475 324 F HN 0.044 nan 8.300 nan 0.000 0.521 325 K N 0.799 121.229 120.400 0.049 0.000 2.360 325 K HA -0.097 4.153 4.320 -0.117 0.000 0.201 325 K C 2.053 178.664 176.600 0.018 0.000 1.046 325 K CA 0.929 57.229 56.287 0.022 0.000 0.945 325 K CB 0.045 32.537 32.500 -0.013 0.000 0.750 325 K HN 0.580 nan 8.250 nan 0.000 0.464 326 A N 1.264 124.106 122.820 0.036 0.000 2.067 326 A HA -0.088 4.162 4.320 -0.117 0.000 0.219 326 A C 2.098 179.675 177.584 -0.012 0.000 1.158 326 A CA 1.355 53.402 52.037 0.016 0.000 0.661 326 A CB -0.401 18.619 19.000 0.034 0.000 0.801 326 A HN 0.208 nan 8.150 nan 0.000 0.452 327 V N -3.156 116.750 119.914 -0.014 0.000 3.647 327 V HA 0.258 4.308 4.120 -0.117 0.000 0.279 327 V C 0.628 176.666 176.094 -0.094 0.000 1.314 327 V CA -0.380 61.874 62.300 -0.076 0.000 1.125 327 V CB -0.882 30.873 31.823 -0.112 0.000 0.907 327 V HN 0.400 nan 8.190 nan 0.000 0.434 328 R N 1.114 121.576 120.500 -0.064 0.000 2.532 328 R HA 0.702 4.972 4.340 -0.117 0.000 0.272 328 R C 0.593 176.840 176.300 -0.088 0.000 1.032 328 R CA 0.333 56.384 56.100 -0.080 0.000 1.089 328 R CB 1.118 31.388 30.300 -0.050 0.000 1.098 328 R HN 0.626 nan 8.270 nan 0.000 0.526 329 G N 0.148 108.880 108.800 -0.115 0.000 2.592 329 G HA2 -0.197 3.693 3.960 -0.117 0.000 0.684 329 G HA3 -0.197 3.693 3.960 -0.117 0.000 0.684 329 G C 0.030 174.846 174.900 -0.140 0.000 1.291 329 G CA -0.883 44.156 45.100 -0.101 0.000 0.891 329 G HN 0.506 nan 8.290 nan 0.000 0.544 330 L N 0.357 121.542 121.223 -0.062 0.000 2.599 330 L HA 0.160 4.430 4.340 -0.117 0.000 0.230 330 L C 0.696 177.687 176.870 0.200 0.000 1.141 330 L CA -0.150 54.707 54.840 0.027 0.000 0.877 330 L CB -0.332 41.759 42.059 0.053 0.000 1.009 330 L HN 0.410 nan 8.230 nan 0.000 0.447 331 D N 0.640 121.104 120.400 0.106 0.000 2.493 331 D HA -0.001 4.569 4.640 -0.117 0.000 0.240 331 D C 1.299 177.686 176.300 0.145 0.000 1.142 331 D CA 0.666 54.712 54.000 0.077 0.000 0.872 331 D CB 1.456 42.265 40.800 0.015 0.000 1.173 331 D HN 0.105 nan 8.370 nan 0.000 0.467 332 G N 2.627 111.407 108.800 -0.034 0.000 2.529 332 G HA2 -0.181 3.709 3.960 -0.117 0.000 0.219 332 G HA3 -0.181 3.709 3.960 -0.117 0.000 0.219 332 G C 0.669 175.464 174.900 -0.175 0.000 1.177 332 G CA 0.534 45.489 45.100 -0.241 0.000 0.773 332 G HN 0.560 nan 8.290 nan 0.000 0.573 333 I N 0.121 120.622 120.570 -0.114 0.000 2.447 333 I HA 0.353 4.453 4.170 -0.117 0.000 0.287 333 I C -0.910 175.143 176.117 -0.105 0.000 1.023 333 I CA -0.573 60.643 61.300 -0.139 0.000 1.083 333 I CB 2.409 40.324 38.000 -0.141 0.000 1.245 333 I HN -0.077 nan 8.210 nan 0.000 0.434 334 K N 5.904 126.222 120.400 -0.136 0.000 2.244 334 K HA 0.588 4.838 4.320 -0.117 0.000 0.260 334 K C -0.925 175.580 176.600 -0.158 0.000 0.951 334 K CA -0.706 55.514 56.287 -0.113 0.000 0.826 334 K CB 2.225 34.665 32.500 -0.100 0.000 1.108 334 K HN 0.479 nan 8.250 nan 0.000 0.433 335 E N 0.858 121.007 120.200 -0.084 0.000 2.249 335 E HA 0.774 5.054 4.350 -0.117 0.000 0.263 335 E C -1.166 175.430 176.600 -0.008 0.000 0.950 335 E CA -1.232 55.138 56.400 -0.050 0.000 0.827 335 E CB 2.071 31.820 29.700 0.082 0.000 1.220 335 E HN 0.588 nan 8.360 nan 0.000 0.411 336 A N 0.894 123.732 122.820 0.030 0.000 2.594 336 A HA 0.543 4.793 4.320 -0.117 0.000 0.296 336 A C -1.215 176.432 177.584 0.107 0.000 1.056 336 A CA -0.725 51.347 52.037 0.059 0.000 0.693 336 A CB 1.855 20.880 19.000 0.042 0.000 1.278 336 A HN 0.404 nan 8.150 nan 0.000 0.408 337 T N 1.487 116.112 114.554 0.118 0.000 2.809 337 T HA 0.600 4.880 4.350 -0.117 0.000 0.284 337 T C -0.775 174.013 174.700 0.147 0.000 0.992 337 T CA -0.392 61.794 62.100 0.143 0.000 0.957 337 T CB 1.236 70.180 68.868 0.126 0.000 0.942 337 T HN 0.797 nan 8.240 nan 0.000 0.439 338 V N 3.869 123.887 119.914 0.173 0.000 2.540 338 V HA 0.451 4.501 4.120 -0.117 0.000 0.302 338 V C 0.118 176.328 176.094 0.193 0.000 1.035 338 V CA -1.153 61.273 62.300 0.210 0.000 0.873 338 V CB 1.872 33.857 31.823 0.270 0.000 0.992 338 V HN 0.811 nan 8.190 nan 0.000 0.428 339 N N 3.668 122.483 118.700 0.190 0.000 2.401 339 N HA 0.229 4.899 4.740 -0.117 0.000 0.255 339 N C -1.051 174.568 175.510 0.182 0.000 1.110 339 N CA 0.014 53.152 53.050 0.147 0.000 0.949 339 N CB 1.501 40.056 38.487 0.115 0.000 1.110 339 N HN 0.455 nan 8.380 nan 0.000 0.490 340 V N 2.795 122.748 119.914 0.065 0.000 2.304 340 V HA 0.381 4.431 4.120 -0.117 0.000 0.278 340 V C 1.087 177.075 176.094 -0.176 0.000 1.018 340 V CA -0.326 61.918 62.300 -0.094 0.000 0.814 340 V CB 0.757 32.562 31.823 -0.030 0.000 1.021 340 V HN 0.877 nan 8.190 nan 0.000 0.440 341 G N 3.640 112.293 108.800 -0.245 0.000 2.198 341 G HA2 0.019 3.909 3.960 -0.117 0.000 0.260 341 G HA3 0.019 3.909 3.960 -0.117 0.000 0.260 341 G C 1.129 175.971 174.900 -0.097 0.000 1.025 341 G CA 0.705 45.696 45.100 -0.181 0.000 0.769 341 G HN 2.133 nan 8.290 nan 0.000 0.507 342 G N -2.773 105.993 108.800 -0.056 0.000 2.213 342 G HA2 -0.063 3.827 3.960 -0.117 0.000 0.236 342 G HA3 -0.063 3.827 3.960 -0.117 0.000 0.236 342 G C 0.349 175.234 174.900 -0.024 0.000 0.991 342 G CA 0.658 45.740 45.100 -0.030 0.000 0.629 342 G HN 1.649 nan 8.290 nan 0.000 0.517 343 T N 1.825 116.354 114.554 -0.041 0.000 2.767 343 T HA 0.509 4.789 4.350 -0.117 0.000 0.288 343 T C -0.791 173.901 174.700 -0.012 0.000 0.963 343 T CA -0.269 61.806 62.100 -0.042 0.000 1.019 343 T CB 1.592 70.402 68.868 -0.096 0.000 0.923 343 T HN 0.136 nan 8.240 nan 0.000 0.468 344 D N 2.755 123.169 120.400 0.023 0.000 2.352 344 D HA 0.269 4.839 4.640 -0.117 0.000 0.245 344 D C -0.263 176.086 176.300 0.083 0.000 1.224 344 D CA -0.059 53.986 54.000 0.075 0.000 0.879 344 D CB 0.587 41.448 40.800 0.102 0.000 1.057 344 D HN 0.170 nan 8.370 nan 0.000 0.491 345 V N 4.385 124.352 119.914 0.089 0.000 2.385 345 V HA 0.156 4.206 4.120 -0.117 0.000 0.269 345 V C 0.576 176.858 176.094 0.314 0.000 1.043 345 V CA -0.531 61.842 62.300 0.123 0.000 0.906 345 V CB 0.728 32.650 31.823 0.166 0.000 0.995 345 V HN 0.277 nan 8.190 nan 0.000 0.467 346 K N 4.481 125.236 120.400 0.593 0.000 2.253 346 K HA 0.600 4.850 4.320 -0.117 0.000 0.277 346 K C -0.443 176.409 176.600 0.420 0.000 1.053 346 K CA -0.381 56.172 56.287 0.444 0.000 0.892 346 K CB 1.736 34.456 32.500 0.368 0.000 1.102 346 K HN 0.640 nan 8.250 nan 0.000 0.469 347 V N -0.641 119.403 119.914 0.216 0.000 2.919 347 V HA 0.953 5.003 4.120 -0.117 0.000 0.316 347 V C -0.724 175.204 176.094 -0.277 0.000 1.077 347 V CA -0.867 61.432 62.300 -0.001 0.000 0.977 347 V CB 1.739 33.502 31.823 -0.101 0.000 1.039 347 V HN 0.765 nan 8.190 nan 0.000 0.441 348 A N 2.323 124.803 122.820 -0.567 0.000 2.498 348 A HA 0.932 5.182 4.320 -0.117 0.000 0.298 348 A C -1.171 176.034 177.584 -0.632 0.000 1.075 348 A CA -0.685 50.881 52.037 -0.785 0.000 0.714 348 A CB 2.206 20.283 19.000 -1.538 0.000 1.299 348 A HN 1.538 nan 8.150 nan 0.000 0.407 349 V N 1.148 120.750 119.914 -0.521 0.000 2.623 349 V HA 0.645 4.695 4.120 -0.117 0.000 0.304 349 V C -0.822 175.041 176.094 -0.385 0.000 1.054 349 V CA -0.570 61.453 62.300 -0.462 0.000 0.882 349 V CB 1.458 33.082 31.823 -0.331 0.000 1.002 349 V HN 1.094 nan 8.190 nan 0.000 0.424 350 V N 5.968 125.612 119.914 -0.449 0.000 2.656 350 V HA 0.809 4.859 4.120 -0.117 0.000 0.307 350 V C -1.026 175.018 176.094 -0.083 0.000 1.051 350 V CA -0.273 61.852 62.300 -0.293 0.000 0.893 350 V CB 2.027 33.600 31.823 -0.416 0.000 0.999 350 V HN 1.158 nan 8.190 nan 0.000 0.426 351 H N 3.101 122.095 119.070 -0.126 0.000 2.717 351 H HA 0.882 5.368 4.556 -0.116 0.000 0.366 351 H C -0.157 175.098 175.328 -0.122 0.000 1.132 351 H CA -0.536 55.465 56.048 -0.079 0.000 1.180 351 H CB 2.062 31.768 29.762 -0.094 0.000 1.678 351 H HN 1.472 nan 8.280 nan 0.000 0.537 352 G N 0.684 109.351 108.800 -0.221 0.000 3.251 352 G HA2 0.112 4.002 3.960 -0.117 0.000 0.680 352 G HA3 0.112 4.002 3.960 -0.117 0.000 0.680 352 G C 0.643 175.136 174.900 -0.678 0.000 1.129 352 G CA -0.268 44.622 45.100 -0.350 0.000 0.994 352 G HN 1.251 nan 8.290 nan 0.000 0.450 353 A N 2.138 124.395 122.820 -0.937 0.000 2.131 353 A HA -0.013 4.237 4.320 -0.117 0.000 0.220 353 A C 2.271 179.331 177.584 -0.873 0.000 1.158 353 A CA 2.102 53.160 52.037 -1.632 0.000 0.665 353 A CB -0.237 18.079 19.000 -1.139 0.000 0.795 353 A HN 0.775 nan 8.150 nan 0.000 0.460 354 K N -0.570 119.551 120.400 -0.465 0.000 2.209 354 K HA -0.114 4.136 4.320 -0.117 0.000 0.204 354 K C 1.792 178.268 176.600 -0.206 0.000 1.048 354 K CA 1.331 57.466 56.287 -0.254 0.000 0.940 354 K CB -0.116 32.265 32.500 -0.199 0.000 0.729 354 K HN 0.461 nan 8.250 nan 0.000 0.451 355 R N -0.477 119.861 120.500 -0.270 0.000 2.297 355 R HA 0.058 4.328 4.340 -0.117 0.000 0.197 355 R C 1.504 177.823 176.300 0.031 0.000 0.943 355 R CA 0.141 56.160 56.100 -0.136 0.000 1.038 355 R CB 0.062 30.251 30.300 -0.185 0.000 0.957 355 R HN 0.056 nan 8.270 nan 0.000 0.484 356 F N 1.768 121.602 119.950 -0.192 0.000 2.134 356 F HA -0.123 4.334 4.527 -0.117 0.000 0.299 356 F C 2.287 178.084 175.800 -0.005 0.000 1.097 356 F CA 0.855 58.749 58.000 -0.178 0.000 1.264 356 F CB -0.729 37.984 39.000 -0.478 0.000 1.001 356 F HN -0.045 nan 8.300 nan 0.000 0.479 357 K N 0.843 121.429 120.400 0.310 0.000 2.044 357 K HA -0.262 3.988 4.320 -0.117 0.000 0.210 357 K C 2.129 178.828 176.600 0.164 0.000 1.049 357 K CA 2.111 58.585 56.287 0.312 0.000 0.927 357 K CB -0.244 32.423 32.500 0.277 0.000 0.713 357 K HN 0.483 nan 8.250 nan 0.000 0.443 358 Q N -0.171 119.687 119.800 0.097 0.000 2.124 358 Q HA -0.113 4.157 4.340 -0.117 0.000 0.202 358 Q C 1.942 177.963 176.000 0.035 0.000 0.977 358 Q CA 1.595 57.432 55.803 0.057 0.000 0.850 358 Q CB -0.273 28.481 28.738 0.026 0.000 0.901 358 Q HN 0.138 nan 8.270 nan 0.000 0.429 359 V N 1.016 120.937 119.914 0.011 0.000 2.379 359 V HA -0.252 3.798 4.120 -0.117 0.000 0.245 359 V C 2.572 178.654 176.094 -0.020 0.000 1.044 359 V CA 1.508 63.794 62.300 -0.022 0.000 1.036 359 V CB -0.604 31.132 31.823 -0.145 0.000 0.664 359 V HN 0.551 nan 8.190 nan 0.000 0.453 360 C N 0.143 119.390 119.300 -0.088 0.000 2.446 360 C HA -0.129 4.261 4.460 -0.117 0.000 0.277 360 C C 2.534 177.431 174.990 -0.156 0.000 1.275 360 C CA 0.747 59.601 59.018 -0.273 0.000 1.727 360 C CB -1.013 26.181 27.740 -0.911 0.000 2.010 360 C HN 0.575 nan 8.230 nan 0.000 0.486 361 D N 0.934 121.319 120.400 -0.025 0.000 2.178 361 D HA -0.102 4.468 4.640 -0.117 0.000 0.201 361 D C 1.687 178.040 176.300 0.087 0.000 0.980 361 D CA 1.273 55.342 54.000 0.116 0.000 0.842 361 D CB -0.488 40.403 40.800 0.152 0.000 0.948 361 D HN 0.483 nan 8.370 nan 0.000 0.472 362 D N -0.299 120.136 120.400 0.059 0.000 2.117 362 D HA -0.076 4.495 4.640 -0.117 0.000 0.198 362 D C 2.280 178.617 176.300 0.063 0.000 0.982 362 D CA 0.361 54.392 54.000 0.053 0.000 0.828 362 D CB -0.128 40.697 40.800 0.041 0.000 0.967 362 D HN 0.077 nan 8.370 nan 0.000 0.464 363 V N 1.064 121.026 119.914 0.080 0.000 2.358 363 V HA -0.210 3.840 4.120 -0.117 0.000 0.246 363 V C 2.442 178.589 176.094 0.089 0.000 1.047 363 V CA 1.447 63.802 62.300 0.092 0.000 1.035 363 V CB -0.424 31.489 31.823 0.150 0.000 0.658 363 V HN 0.158 nan 8.190 nan 0.000 0.452 364 K N 0.488 120.956 120.400 0.112 0.000 2.103 364 K HA -0.159 4.091 4.320 -0.117 0.000 0.207 364 K C 1.994 178.668 176.600 0.123 0.000 1.048 364 K CA 1.563 57.941 56.287 0.152 0.000 0.930 364 K CB -0.258 32.374 32.500 0.220 0.000 0.716 364 K HN 0.457 nan 8.250 nan 0.000 0.444 365 A N -0.092 122.787 122.820 0.100 0.000 2.167 365 A HA 0.145 4.395 4.320 -0.117 0.000 0.214 365 A C 1.448 179.069 177.584 0.063 0.000 1.151 365 A CA 1.048 53.131 52.037 0.077 0.000 0.735 365 A CB -0.371 18.667 19.000 0.064 0.000 0.802 365 A HN 0.571 nan 8.150 nan 0.000 0.467 366 G N -0.021 108.819 108.800 0.067 0.000 2.157 366 G HA2 -0.312 3.578 3.960 -0.117 0.000 0.248 366 G HA3 -0.312 3.578 3.960 -0.117 0.000 0.248 366 G C 0.589 175.506 174.900 0.028 0.000 0.979 366 G CA 0.655 45.789 45.100 0.057 0.000 0.650 366 G HN 0.961 nan 8.290 nan 0.000 0.529 367 K N -0.068 120.343 120.400 0.018 0.000 2.570 367 K HA 0.561 4.811 4.320 -0.117 0.000 0.210 367 K C 0.521 177.089 176.600 -0.055 0.000 1.048 367 K CA 0.269 56.547 56.287 -0.015 0.000 1.167 367 K CB 0.784 33.277 32.500 -0.011 0.000 0.892 367 K HN 0.238 nan 8.250 nan 0.000 0.480 368 S N 2.619 118.293 115.700 -0.043 0.000 2.475 368 S HA 0.243 4.643 4.470 -0.117 0.000 0.281 368 S C -1.386 173.081 174.600 -0.222 0.000 1.198 368 S CA -1.421 56.716 58.200 -0.105 0.000 1.063 368 S CB 0.897 64.126 63.200 0.049 0.000 0.972 368 S HN 0.330 nan 8.310 nan 0.000 0.486 369 P HA 0.142 nan 4.420 nan 0.000 0.255 369 P C -0.688 176.340 177.300 -0.454 0.000 1.248 369 P CA 0.066 62.880 63.100 -0.476 0.000 0.807 369 P CB 0.058 31.433 31.700 -0.540 0.000 1.150 370 Y N -0.562 119.702 120.300 -0.059 0.000 2.354 370 Y HA 0.273 4.753 4.550 -0.116 0.000 0.322 370 Y C 1.940 177.808 175.900 -0.054 0.000 1.253 370 Y CA -0.268 57.812 58.100 -0.034 0.000 1.272 370 Y CB 0.232 38.714 38.460 0.036 0.000 1.255 370 Y HN -0.122 nan 8.280 nan 0.000 0.500 371 H N -0.470 118.844 119.070 0.408 0.000 2.604 371 H HA 0.204 4.690 4.556 -0.117 0.000 0.273 371 H C -0.861 174.768 175.328 0.502 0.000 0.971 371 H CA 0.447 56.750 56.048 0.426 0.000 1.249 371 H CB 0.680 30.732 29.762 0.483 0.000 1.449 371 H HN 0.349 nan 8.280 nan 0.000 0.512 372 F N 1.197 121.293 119.950 0.244 0.000 2.588 372 F HA 0.451 4.908 4.527 -0.117 0.000 0.318 372 F C -1.817 173.921 175.800 -0.104 0.000 1.155 372 F CA -2.023 55.947 58.000 -0.050 0.000 0.967 372 F CB 1.108 39.759 39.000 -0.582 0.000 1.236 372 F HN -0.186 nan 8.300 nan 0.000 0.455 373 I N 4.497 125.192 120.570 0.208 0.000 2.466 373 I HA 0.317 4.417 4.170 -0.117 0.000 0.289 373 I C -0.530 175.327 176.117 -0.433 0.000 1.026 373 I CA -0.724 60.404 61.300 -0.287 0.000 1.078 373 I CB 2.223 40.010 38.000 -0.355 0.000 1.249 373 I HN 0.515 nan 8.210 nan 0.000 0.429 374 E N 6.054 125.851 120.200 -0.672 0.000 2.197 374 E HA 0.377 4.657 4.350 -0.117 0.000 0.281 374 E C -1.841 174.310 176.600 -0.748 0.000 0.995 374 E CA -0.456 55.586 56.400 -0.598 0.000 0.808 374 E CB 1.102 30.462 29.700 -0.568 0.000 1.093 374 E HN 0.425 nan 8.360 nan 0.000 0.394 375 Y N 3.401 123.238 120.300 -0.772 0.000 2.376 375 Y HA 0.409 4.888 4.550 -0.117 0.000 0.340 375 Y C 0.038 175.636 175.900 -0.503 0.000 0.965 375 Y CA -0.961 56.538 58.100 -1.001 0.000 1.078 375 Y CB 1.712 38.741 38.460 -2.384 0.000 1.193 375 Y HN 0.380 nan 8.280 nan 0.000 0.452 376 M N 2.129 121.743 119.600 0.023 0.000 2.204 376 M HA 0.384 4.795 4.480 -0.117 0.000 0.293 376 M C 0.512 176.992 176.300 0.301 0.000 0.994 376 M CA -0.620 54.767 55.300 0.144 0.000 0.925 376 M CB 1.906 34.536 32.600 0.050 0.000 1.577 376 M HN 0.848 nan 8.290 nan 0.000 0.439 377 A N 1.883 124.884 122.820 0.300 0.000 2.015 377 A HA 0.009 4.259 4.320 -0.117 0.000 0.219 377 A C 0.639 178.199 177.584 -0.040 0.000 1.163 377 A CA 0.897 52.982 52.037 0.079 0.000 0.646 377 A CB -0.197 18.902 19.000 0.164 0.000 0.806 377 A HN 0.779 nan 8.150 nan 0.000 0.448 378 C N 0.570 119.899 119.300 0.050 0.000 2.330 378 C HA 0.503 4.893 4.460 -0.117 0.000 0.344 378 C C -2.488 172.561 174.990 0.098 0.000 1.273 378 C CA -1.436 57.617 59.018 0.059 0.000 1.879 378 C CB 0.674 28.460 27.740 0.076 0.000 2.376 378 C HN 0.293 nan 8.230 nan 0.000 0.534 379 P HA 0.248 nan 4.420 nan 0.000 0.263 379 P C 0.902 178.347 177.300 0.241 0.000 1.195 379 P CA 1.756 64.995 63.100 0.232 0.000 0.762 379 P CB 0.324 32.113 31.700 0.149 0.000 0.799 380 G N 2.174 111.129 108.800 0.260 0.000 2.234 380 G HA2 0.039 3.929 3.960 -0.117 0.000 0.235 380 G HA3 0.039 3.929 3.960 -0.117 0.000 0.235 380 G C 0.534 175.379 174.900 -0.091 0.000 0.997 380 G CA 0.136 45.210 45.100 -0.044 0.000 0.623 380 G HN 1.024 nan 8.290 nan 0.000 0.514 381 G N -1.845 106.951 108.800 -0.007 0.000 2.627 381 G HA2 0.045 3.935 3.960 -0.117 0.000 0.214 381 G HA3 0.045 3.935 3.960 -0.117 0.000 0.214 381 G C 1.034 175.948 174.900 0.024 0.000 1.331 381 G CA 0.501 45.592 45.100 -0.014 0.000 0.891 381 G HN 1.324 nan 8.290 nan 0.000 0.539 382 C N 0.127 119.447 119.300 0.034 0.000 2.410 382 C HA 0.019 4.409 4.460 -0.117 0.000 0.281 382 C C 3.150 178.179 174.990 0.066 0.000 1.318 382 C CA 2.005 61.062 59.018 0.064 0.000 1.776 382 C CB -1.779 26.015 27.740 0.090 0.000 1.942 382 C HN 1.334 nan 8.230 nan 0.000 0.508 383 V N -2.058 117.886 119.914 0.050 0.000 2.720 383 V HA -0.123 3.927 4.120 -0.117 0.000 0.256 383 V C 1.357 177.482 176.094 0.051 0.000 1.082 383 V CA 1.733 64.069 62.300 0.061 0.000 1.101 383 V CB -1.430 30.410 31.823 0.027 0.000 0.693 383 V HN 0.664 nan 8.190 nan 0.000 0.479 384 C N 1.997 121.322 119.300 0.043 0.000 2.470 384 C HA 0.679 5.069 4.460 -0.117 0.000 0.311 384 C C 1.548 176.565 174.990 0.044 0.000 1.387 384 C CA -0.662 58.383 59.018 0.044 0.000 1.783 384 C CB -1.638 26.140 27.740 0.063 0.000 2.416 384 C HN 0.664 nan 8.230 nan 0.000 0.558 385 G N 0.227 109.055 108.800 0.047 0.000 2.667 385 G HA2 0.403 4.293 3.960 -0.117 0.000 0.250 385 G HA3 0.403 4.293 3.960 -0.117 0.000 0.250 385 G C 1.093 176.010 174.900 0.028 0.000 1.212 385 G CA 0.351 45.481 45.100 0.050 0.000 0.874 385 G HN 0.475 nan 8.290 nan 0.000 0.561 386 G N -0.914 107.907 108.800 0.035 0.000 2.598 386 G HA2 0.176 4.066 3.960 -0.117 0.000 0.215 386 G HA3 0.176 4.066 3.960 -0.117 0.000 0.215 386 G C 1.230 176.152 174.900 0.037 0.000 1.131 386 G CA 1.034 46.146 45.100 0.020 0.000 0.785 386 G HN 0.955 nan 8.290 nan 0.000 0.539 387 G N -0.905 107.933 108.800 0.064 0.000 3.233 387 G HA2 0.232 4.122 3.960 -0.117 0.000 0.234 387 G HA3 0.232 4.122 3.960 -0.117 0.000 0.234 387 G C 0.646 175.595 174.900 0.083 0.000 1.137 387 G CA -0.272 44.887 45.100 0.098 0.000 0.763 387 G HN 0.247 nan 8.290 nan 0.000 0.549 388 Q N 0.575 120.404 119.800 0.048 0.000 2.312 388 Q HA 0.252 4.522 4.340 -0.117 0.000 0.236 388 Q C -2.448 173.562 176.000 0.016 0.000 0.965 388 Q CA -1.851 53.973 55.803 0.036 0.000 0.894 388 Q CB 0.995 29.748 28.738 0.026 0.000 1.225 388 Q HN 0.019 nan 8.270 nan 0.000 0.478 389 P HA -0.020 nan 4.420 nan 0.000 0.266 389 P C -0.528 176.753 177.300 -0.033 0.000 1.195 389 P CA 0.021 63.115 63.100 -0.010 0.000 0.768 389 P CB 0.467 32.154 31.700 -0.022 0.000 0.838 390 V N 4.396 124.282 119.914 -0.047 0.000 2.843 390 V HA -0.008 4.042 4.120 -0.117 0.000 0.305 390 V C 0.997 177.053 176.094 -0.063 0.000 1.065 390 V CA 0.288 62.539 62.300 -0.082 0.000 1.116 390 V CB -0.090 31.687 31.823 -0.077 0.000 0.968 390 V HN 0.531 nan 8.190 nan 0.000 0.487 391 M N 4.980 124.534 119.600 -0.077 0.000 2.240 391 M HA 0.270 4.680 4.480 -0.117 0.000 0.333 391 M C -2.176 174.112 176.300 -0.020 0.000 1.110 391 M CA -1.218 54.061 55.300 -0.036 0.000 1.173 391 M CB 0.386 32.971 32.600 -0.025 0.000 1.458 391 M HN 0.419 nan 8.290 nan 0.000 0.458 392 P HA 0.098 nan 4.420 nan 0.000 0.267 392 P C 0.539 177.843 177.300 0.007 0.000 1.200 392 P CA 0.686 63.786 63.100 0.001 0.000 0.772 392 P CB 0.548 32.253 31.700 0.009 0.000 0.855 393 G N 0.546 109.351 108.800 0.007 0.000 2.217 393 G HA2 -0.286 3.604 3.960 -0.117 0.000 0.246 393 G HA3 -0.286 3.604 3.960 -0.117 0.000 0.246 393 G C 0.946 175.856 174.900 0.016 0.000 0.990 393 G CA 0.264 45.373 45.100 0.014 0.000 0.627 393 G HN 0.401 nan 8.290 nan 0.000 0.522 394 V N 0.865 120.783 119.914 0.006 0.000 2.346 394 V HA 0.293 4.343 4.120 -0.117 0.000 0.244 394 V C 1.689 177.784 176.094 0.002 0.000 1.037 394 V CA 1.872 64.175 62.300 0.005 0.000 1.029 394 V CB -0.233 31.573 31.823 -0.028 0.000 0.663 394 V HN 0.400 nan 8.190 nan 0.000 0.454 395 L N 0.023 121.243 121.223 -0.005 0.000 2.313 395 L HA 0.453 4.723 4.340 -0.117 0.000 0.268 395 L C 0.273 177.143 176.870 -0.000 0.000 1.010 395 L CA -0.811 54.027 54.840 -0.003 0.000 0.814 395 L CB 1.445 43.499 42.059 -0.008 0.000 1.304 395 L HN 0.322 nan 8.230 nan 0.000 0.441 396 E N 0.799 120.999 120.200 0.001 0.000 2.369 396 E HA 0.512 4.792 4.350 -0.117 0.000 0.255 396 E C -0.558 176.042 176.600 0.000 0.000 1.172 396 E CA -0.807 55.594 56.400 0.002 0.000 0.932 396 E CB 0.902 30.603 29.700 0.003 0.000 1.040 396 E HN 0.568 nan 8.360 nan 0.000 0.454 397 A N 0.880 123.701 122.820 0.001 0.000 2.388 397 A HA 0.593 4.843 4.320 -0.117 0.000 0.257 397 A C 0.152 177.736 177.584 0.001 0.000 1.095 397 A CA 0.484 52.521 52.037 0.000 0.000 0.791 397 A CB 0.290 19.291 19.000 0.002 0.000 1.029 397 A HN 1.043 nan 8.150 nan 0.000 0.489 398 M N 0.000 119.600 119.600 -0.000 0.000 2.572 398 M HA 0.000 4.410 4.480 -0.117 0.000 0.227 398 M CA 0.000 nan 55.300 nan 0.000 0.988 398 M CB 0.000 nan 32.600 nan 0.000 1.302 398 M HN 0.000 nan 8.290 nan 0.000 0.411