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 1uwy_1_A DATA FIRST_RESID 1 DATA SEQUENCE LDFNYHRQEG MEAFLKTVAQ NYSSVTHLHS IGKSVKGRNL WVLVVGRFPK DATA SEQUENCE EHRIGIPEFK YVANMHGDET VGRELLLHLI DYLVTSDGKD PEITNLINST DATA SEQUENCE RIHIMPSMNP DGFEAVKKPD cYYSIGRENY NQYDLNRNFP DAFEYNNVSR DATA SEQUENCE QPETVAVMKW LKTETFVLSA NLHGGALVAS YPFDNGVQAT GALYSRSLTP DATA SEQUENCE DDDVFQYLAH TYASRNPNMK KGDEcKNKMN FPNGVTNGYS WYPLQGGMQD DATA SEQUENCE YNYIWAQCFE ITLELSccKY PREEKLPSFW NNNKASLIEY IKQVHLGVKG DATA SEQUENCE QVFDQNGNPL PNVIVEVQDR KHIcPYRTNK YGEYYLLLLP GSYIINVTVP DATA SEQUENCE GHDPHITKVI IPEKSQNFSA LKKDILLPFQ GXXXXXXXXX PScPMIPLYR DATA SEQUENCE NLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.685 176.870 -0.308 0.000 1.165 1 L CA 0.000 54.612 54.840 -0.380 0.000 0.813 1 L CB 0.000 41.455 42.059 -1.007 0.000 0.961 2 D N -0.512 119.793 120.400 -0.158 0.000 2.354 2 D HA 0.270 4.910 4.640 0.001 0.000 0.247 2 D C -0.396 175.879 176.300 -0.042 0.000 1.138 2 D CA -0.092 53.885 54.000 -0.038 0.000 0.958 2 D CB 0.712 41.531 40.800 0.031 0.000 1.144 2 D HN 0.262 nan 8.370 nan 0.000 0.458 3 F N 0.916 120.951 119.950 0.142 0.000 2.899 3 F HA 0.342 4.869 4.527 0.001 0.000 0.308 3 F C 0.099 175.900 175.800 0.001 0.000 1.221 3 F CA -0.527 57.543 58.000 0.116 0.000 1.265 3 F CB -0.526 38.463 39.000 -0.019 0.000 1.253 3 F HN 0.195 nan 8.300 nan 0.000 0.534 4 N N -1.105 117.634 118.700 0.065 0.000 2.890 4 N HA 0.291 5.031 4.740 0.001 0.000 0.317 4 N C -0.738 174.661 175.510 -0.185 0.000 1.355 4 N CA -0.684 52.303 53.050 -0.106 0.000 0.803 4 N CB 0.910 39.333 38.487 -0.106 0.000 1.465 4 N HN 0.046 nan 8.380 nan 0.000 0.591 5 Y N 0.010 120.323 120.300 0.023 0.000 2.357 5 Y HA 0.082 4.632 4.550 0.001 0.000 0.340 5 Y C 0.232 176.040 175.900 -0.153 0.000 1.260 5 Y CA 0.179 58.331 58.100 0.087 0.000 1.425 5 Y CB 0.506 39.130 38.460 0.273 0.000 1.326 5 Y HN 0.406 nan 8.280 nan 0.000 0.580 6 H N 1.481 120.704 119.070 0.254 0.000 2.716 6 H HA 0.294 4.851 4.556 0.001 0.000 0.260 6 H C -0.428 174.946 175.328 0.076 0.000 1.280 6 H CA -0.786 55.315 56.048 0.088 0.000 1.506 6 H CB 0.329 30.052 29.762 -0.066 0.000 1.514 6 H HN 0.484 nan 8.280 nan 0.000 0.502 7 R N 0.546 121.227 120.500 0.302 0.000 3.073 7 R HA -0.060 4.281 4.340 0.001 0.000 0.290 7 R C 1.623 178.056 176.300 0.221 0.000 1.130 7 R CA -0.262 56.085 56.100 0.412 0.000 1.186 7 R CB 0.540 31.071 30.300 0.385 0.000 1.166 7 R HN 0.606 nan 8.270 nan 0.000 0.563 8 Q N 0.536 120.475 119.800 0.232 0.000 2.045 8 Q HA -0.241 4.099 4.340 0.001 0.000 0.206 8 Q C 1.544 177.613 176.000 0.115 0.000 0.991 8 Q CA 1.768 57.670 55.803 0.165 0.000 0.851 8 Q CB 0.096 28.944 28.738 0.184 0.000 0.911 8 Q HN 0.436 nan 8.270 nan 0.000 0.418 9 E N -0.258 120.009 120.200 0.111 0.000 2.012 9 E HA -0.209 4.141 4.350 0.001 0.000 0.211 9 E C 1.974 178.608 176.600 0.058 0.000 1.029 9 E CA 1.503 57.947 56.400 0.074 0.000 0.867 9 E CB -0.974 28.770 29.700 0.073 0.000 0.790 9 E HN 0.606 nan 8.360 nan 0.000 0.482 10 G N 1.471 110.325 108.800 0.090 0.000 2.469 10 G HA2 -0.293 3.667 3.960 0.001 0.000 0.220 10 G HA3 -0.293 3.667 3.960 0.001 0.000 0.220 10 G C 1.517 176.497 174.900 0.134 0.000 1.136 10 G CA 1.254 46.427 45.100 0.121 0.000 0.759 10 G HN 0.154 nan 8.290 nan 0.000 0.562 11 M N 0.129 119.790 119.600 0.100 0.000 2.123 11 M HA 0.018 4.498 4.480 0.001 0.000 0.263 11 M C 2.396 178.672 176.300 -0.040 0.000 1.069 11 M CA 1.793 57.100 55.300 0.012 0.000 1.133 11 M CB -0.401 32.186 32.600 -0.022 0.000 1.356 11 M HN 0.347 nan 8.290 nan 0.000 0.415 12 E N 0.132 120.259 120.200 -0.121 0.000 2.048 12 E HA -0.232 4.118 4.350 0.001 0.000 0.202 12 E C 1.871 178.287 176.600 -0.307 0.000 1.021 12 E CA 1.900 58.072 56.400 -0.379 0.000 0.825 12 E CB -0.188 29.340 29.700 -0.288 0.000 0.756 12 E HN 0.611 nan 8.360 nan 0.000 0.454 13 A N 1.004 123.740 122.820 -0.140 0.000 1.859 13 A HA -0.309 4.011 4.320 0.001 0.000 0.218 13 A C 2.029 179.556 177.584 -0.094 0.000 1.242 13 A CA 2.099 54.081 52.037 -0.091 0.000 0.661 13 A CB -1.493 17.505 19.000 -0.004 0.000 0.842 13 A HN 0.545 nan 8.150 nan 0.000 0.455 14 F N 0.455 120.313 119.950 -0.154 0.000 2.050 14 F HA -0.352 4.176 4.527 0.001 0.000 0.294 14 F C 1.982 177.674 175.800 -0.179 0.000 1.113 14 F CA 2.467 60.364 58.000 -0.172 0.000 1.225 14 F CB -0.569 38.281 39.000 -0.250 0.000 0.953 14 F HN 0.247 nan 8.300 nan 0.000 0.501 15 L N 0.337 121.393 121.223 -0.278 0.000 1.941 15 L HA -0.351 3.990 4.340 0.001 0.000 0.224 15 L C 2.523 179.172 176.870 -0.369 0.000 1.081 15 L CA 2.376 56.999 54.840 -0.362 0.000 0.784 15 L CB -1.043 40.852 42.059 -0.274 0.000 0.894 15 L HN 0.114 nan 8.230 nan 0.000 0.436 16 K N -0.762 119.434 120.400 -0.340 0.000 2.107 16 K HA -0.235 4.086 4.320 0.001 0.000 0.211 16 K C 2.016 178.498 176.600 -0.198 0.000 1.049 16 K CA 2.224 58.359 56.287 -0.252 0.000 0.927 16 K CB -0.555 31.795 32.500 -0.250 0.000 0.714 16 K HN 0.429 nan 8.250 nan 0.000 0.452 17 T N 0.779 115.193 114.554 -0.233 0.000 2.737 17 T HA -0.090 4.261 4.350 0.001 0.000 0.265 17 T C 2.006 176.580 174.700 -0.211 0.000 1.038 17 T CA 1.272 63.256 62.100 -0.194 0.000 1.144 17 T CB -0.208 68.553 68.868 -0.179 0.000 0.866 17 T HN -0.038 nan 8.240 nan 0.000 0.434 18 V N 1.940 121.621 119.914 -0.389 0.000 2.568 18 V HA -0.191 3.930 4.120 0.001 0.000 0.253 18 V C 2.853 178.904 176.094 -0.073 0.000 1.072 18 V CA 1.486 63.616 62.300 -0.285 0.000 1.084 18 V CB -1.329 30.149 31.823 -0.575 0.000 0.676 18 V HN 0.531 nan 8.190 nan 0.000 0.469 19 A N -0.467 122.285 122.820 -0.114 0.000 1.865 19 A HA -0.231 4.090 4.320 0.001 0.000 0.217 19 A C 2.235 179.813 177.584 -0.011 0.000 1.191 19 A CA 1.720 53.737 52.037 -0.032 0.000 0.623 19 A CB -0.389 18.587 19.000 -0.040 0.000 0.826 19 A HN 0.539 nan 8.150 nan 0.000 0.444 20 Q N -0.190 119.583 119.800 -0.045 0.000 1.946 20 Q HA -0.127 4.213 4.340 0.001 0.000 0.199 20 Q C 1.796 177.748 176.000 -0.081 0.000 0.979 20 Q CA 1.692 57.463 55.803 -0.053 0.000 0.834 20 Q CB -1.039 27.659 28.738 -0.065 0.000 0.899 20 Q HN 0.681 nan 8.270 nan 0.000 0.431 21 N N -0.262 118.371 118.700 -0.111 0.000 2.405 21 N HA -0.171 4.569 4.740 0.001 0.000 0.189 21 N C 0.237 175.418 175.510 -0.549 0.000 1.021 21 N CA 1.096 53.977 53.050 -0.281 0.000 0.891 21 N CB -0.060 38.275 38.487 -0.253 0.000 0.955 21 N HN 0.285 nan 8.380 nan 0.000 0.443 22 Y N -1.972 118.283 120.300 -0.076 0.000 2.768 22 Y HA 0.210 4.760 4.550 0.001 0.000 0.249 22 Y C 1.432 177.308 175.900 -0.040 0.000 1.146 22 Y CA -0.479 57.587 58.100 -0.058 0.000 1.171 22 Y CB -0.203 38.217 38.460 -0.066 0.000 1.249 22 Y HN -0.010 nan 8.280 nan 0.000 0.567 23 S N -0.788 114.940 115.700 0.046 0.000 2.434 23 S HA -0.341 4.129 4.470 0.001 0.000 0.243 23 S C 2.247 176.868 174.600 0.035 0.000 1.045 23 S CA 1.719 59.940 58.200 0.034 0.000 1.019 23 S CB -0.623 62.577 63.200 -0.001 0.000 0.811 23 S HN 0.507 nan 8.310 nan 0.000 0.485 24 S N 1.108 116.827 115.700 0.032 0.000 2.442 24 S HA -0.054 4.416 4.470 0.001 0.000 0.236 24 S C 1.271 175.896 174.600 0.042 0.000 1.007 24 S CA 1.079 59.297 58.200 0.030 0.000 0.965 24 S CB -0.453 62.759 63.200 0.020 0.000 0.773 24 S HN 1.222 nan 8.310 nan 0.000 0.504 25 V N -0.850 119.102 119.914 0.063 0.000 3.399 25 V HA 0.468 4.589 4.120 0.001 0.000 0.357 25 V C -0.155 175.971 176.094 0.053 0.000 1.480 25 V CA -0.010 62.315 62.300 0.043 0.000 1.263 25 V CB -0.398 31.439 31.823 0.025 0.000 1.103 25 V HN 0.533 nan 8.190 nan 0.000 0.533 26 T N -2.356 112.244 114.554 0.078 0.000 2.864 26 T HA 0.793 5.144 4.350 0.001 0.000 0.299 26 T C -1.332 173.461 174.700 0.156 0.000 1.166 26 T CA -0.337 61.818 62.100 0.092 0.000 1.007 26 T CB 2.902 71.812 68.868 0.069 0.000 1.219 26 T HN 0.691 nan 8.240 nan 0.000 0.506 27 H N 0.362 119.455 119.070 0.038 0.000 3.099 27 H HA 0.633 5.189 4.556 0.001 0.000 0.342 27 H C -2.178 173.221 175.328 0.118 0.000 1.054 27 H CA -1.057 55.023 56.048 0.054 0.000 1.328 27 H CB 1.284 31.059 29.762 0.023 0.000 1.876 27 H HN 0.850 nan 8.280 nan 0.000 0.495 28 L N 6.787 128.117 121.223 0.179 0.000 2.341 28 L HA 0.612 4.953 4.340 0.001 0.000 0.278 28 L C -1.068 175.890 176.870 0.147 0.000 1.005 28 L CA -0.132 54.778 54.840 0.116 0.000 0.818 28 L CB 0.927 43.060 42.059 0.123 0.000 1.259 28 L HN 0.914 nan 8.230 nan 0.000 0.418 29 H N 1.540 120.581 119.070 -0.048 0.000 3.015 29 H HA 0.663 5.219 4.556 0.001 0.000 0.282 29 H C -1.652 173.659 175.328 -0.028 0.000 1.508 29 H CA -0.860 55.185 56.048 -0.005 0.000 1.209 29 H CB 1.274 30.958 29.762 -0.131 0.000 1.869 29 H HN 0.550 nan 8.280 nan 0.000 0.591 30 S N 0.119 115.670 115.700 -0.249 0.000 2.672 30 S HA 0.316 4.787 4.470 0.001 0.000 0.291 30 S C 0.099 174.447 174.600 -0.419 0.000 1.145 30 S CA -0.685 57.207 58.200 -0.514 0.000 1.013 30 S CB 0.508 63.301 63.200 -0.678 0.000 1.017 30 S HN 0.551 nan 8.310 nan 0.000 0.487 31 I N 5.020 125.275 120.570 -0.526 0.000 3.444 31 I HA 0.448 4.619 4.170 0.001 0.000 0.287 31 I C 0.774 176.773 176.117 -0.196 0.000 1.302 31 I CA 1.087 62.197 61.300 -0.316 0.000 1.368 31 I CB -0.560 37.189 38.000 -0.419 0.000 1.048 31 I HN 0.845 nan 8.210 nan 0.000 0.487 32 G N -0.180 108.465 108.800 -0.258 0.000 2.333 32 G HA2 0.243 4.204 3.960 0.001 0.000 0.288 32 G HA3 0.243 4.204 3.960 0.001 0.000 0.288 32 G C -1.455 173.302 174.900 -0.238 0.000 1.286 32 G CA -0.958 44.027 45.100 -0.190 0.000 0.865 32 G HN 0.074 nan 8.290 nan 0.000 0.506 33 K N -0.003 120.293 120.400 -0.173 0.000 2.469 33 K HA 0.657 4.978 4.320 0.001 0.000 0.254 33 K C 0.558 177.089 176.600 -0.115 0.000 0.939 33 K CA -0.339 55.847 56.287 -0.168 0.000 0.812 33 K CB 2.295 34.709 32.500 -0.143 0.000 1.301 33 K HN 0.902 nan 8.250 nan 0.000 0.433 34 S N -0.276 115.366 115.700 -0.097 0.000 2.650 34 S HA -0.013 4.457 4.470 0.001 0.000 0.251 34 S C 1.273 175.844 174.600 -0.049 0.000 1.325 34 S CA -0.033 58.135 58.200 -0.053 0.000 0.967 34 S CB 0.271 63.457 63.200 -0.023 0.000 1.000 34 S HN 0.494 nan 8.310 nan 0.000 0.584 35 V N -2.122 117.780 119.914 -0.021 0.000 3.630 35 V HA 0.415 4.536 4.120 0.001 0.000 0.273 35 V C 1.202 177.229 176.094 -0.113 0.000 1.248 35 V CA 1.225 63.506 62.300 -0.032 0.000 1.170 35 V CB -1.339 30.513 31.823 0.048 0.000 0.899 35 V HN 0.828 nan 8.190 nan 0.000 0.457 36 K N 0.816 121.150 120.400 -0.110 0.000 2.447 36 K HA 0.476 4.796 4.320 0.001 0.000 0.205 36 K C 1.277 177.822 176.600 -0.092 0.000 1.059 36 K CA 0.625 56.821 56.287 -0.152 0.000 1.065 36 K CB 0.388 32.797 32.500 -0.152 0.000 0.885 36 K HN 0.595 nan 8.250 nan 0.000 0.545 37 G N 1.305 110.058 108.800 -0.078 0.000 2.159 37 G HA2 -0.270 3.690 3.960 0.001 0.000 0.256 37 G HA3 -0.270 3.690 3.960 0.001 0.000 0.256 37 G C -0.244 174.620 174.900 -0.060 0.000 0.977 37 G CA 0.143 45.203 45.100 -0.067 0.000 0.652 37 G HN 0.196 nan 8.290 nan 0.000 0.531 38 R N 0.324 120.792 120.500 -0.053 0.000 2.582 38 R HA 0.256 4.597 4.340 0.001 0.000 0.271 38 R C 0.100 176.320 176.300 -0.134 0.000 1.078 38 R CA -0.516 55.566 56.100 -0.031 0.000 1.127 38 R CB 0.335 30.642 30.300 0.013 0.000 1.038 38 R HN 0.246 nan 8.270 nan 0.000 0.500 39 N N 1.953 120.536 118.700 -0.194 0.000 2.479 39 N HA 0.156 4.897 4.740 0.001 0.000 0.285 39 N C -0.285 174.812 175.510 -0.688 0.000 1.075 39 N CA -0.239 52.426 53.050 -0.642 0.000 0.967 39 N CB 1.125 38.811 38.487 -1.335 0.000 1.137 39 N HN 0.277 nan 8.380 nan 0.000 0.472 40 L N 3.273 124.096 121.223 -0.667 0.000 2.598 40 L HA 0.277 4.617 4.340 0.001 0.000 0.241 40 L C -0.340 176.209 176.870 -0.535 0.000 1.244 40 L CA -0.629 53.928 54.840 -0.470 0.000 1.198 40 L CB -0.490 41.344 42.059 -0.374 0.000 1.448 40 L HN 0.368 nan 8.230 nan 0.000 0.406 41 W N 1.697 122.874 121.300 -0.206 0.000 2.181 41 W HA 0.320 4.981 4.660 0.001 0.000 0.335 41 W C 0.130 176.486 176.519 -0.271 0.000 1.310 41 W CA -0.221 56.994 57.345 -0.216 0.000 1.226 41 W CB 0.417 29.808 29.460 -0.114 0.000 1.155 41 W HN -0.032 nan 8.180 nan 0.000 0.565 42 V N 4.426 124.293 119.914 -0.078 0.000 2.876 42 V HA 0.519 4.640 4.120 0.001 0.000 0.312 42 V C -0.808 175.340 176.094 0.091 0.000 1.085 42 V CA -1.358 60.887 62.300 -0.093 0.000 0.945 42 V CB 1.873 33.499 31.823 -0.328 0.000 1.017 42 V HN 0.472 nan 8.190 nan 0.000 0.428 43 L N 4.029 125.339 121.223 0.145 0.000 2.376 43 L HA 0.747 5.087 4.340 0.001 0.000 0.275 43 L C -1.059 175.904 176.870 0.154 0.000 0.987 43 L CA -0.407 54.513 54.840 0.134 0.000 0.828 43 L CB 1.791 43.910 42.059 0.100 0.000 1.249 43 L HN 0.503 nan 8.230 nan 0.000 0.409 44 V N 5.053 125.025 119.914 0.097 0.000 2.532 44 V HA 0.522 4.642 4.120 0.001 0.000 0.295 44 V C -0.325 175.796 176.094 0.046 0.000 1.041 44 V CA -0.632 61.676 62.300 0.013 0.000 0.926 44 V CB 1.844 33.548 31.823 -0.197 0.000 0.992 44 V HN 0.477 nan 8.190 nan 0.000 0.457 45 V N 2.995 122.939 119.914 0.049 0.000 2.443 45 V HA 0.940 5.061 4.120 0.001 0.000 0.293 45 V C 0.362 176.470 176.094 0.023 0.000 1.021 45 V CA 0.132 62.457 62.300 0.041 0.000 0.848 45 V CB 1.256 33.110 31.823 0.051 0.000 0.998 45 V HN 1.152 nan 8.190 nan 0.000 0.424 46 G N 3.179 111.978 108.800 -0.002 0.000 2.559 46 G HA2 0.484 4.445 3.960 0.001 0.000 0.291 46 G HA3 0.484 4.445 3.960 0.001 0.000 0.291 46 G C -0.213 174.614 174.900 -0.121 0.000 1.424 46 G CA -0.643 44.430 45.100 -0.045 0.000 0.786 46 G HN 0.417 nan 8.290 nan 0.000 0.485 47 R N -0.377 119.944 120.500 -0.298 0.000 2.070 47 R HA 0.076 4.416 4.340 0.001 0.000 0.233 47 R C 0.642 176.684 176.300 -0.430 0.000 1.137 47 R CA 1.364 57.160 56.100 -0.507 0.000 0.945 47 R CB -0.692 29.038 30.300 -0.951 0.000 0.845 47 R HN 0.418 nan 8.270 nan 0.000 0.430 48 F N 2.112 122.068 119.950 0.010 0.000 2.371 48 F HA 0.470 4.998 4.527 0.001 0.000 0.343 48 F C -1.995 173.806 175.800 0.003 0.000 1.150 48 F CA -2.812 55.185 58.000 -0.004 0.000 1.220 48 F CB 0.779 39.765 39.000 -0.023 0.000 1.475 48 F HN -0.043 nan 8.300 nan 0.000 0.521 49 P HA 0.036 nan 4.420 nan 0.000 0.271 49 P C 0.504 177.868 177.300 0.107 0.000 1.233 49 P CA 0.061 63.224 63.100 0.106 0.000 0.789 49 P CB 1.496 33.253 31.700 0.095 0.000 0.951 50 K N -1.161 119.328 120.400 0.149 0.000 3.578 50 K HA -0.162 4.158 4.320 0.001 0.000 0.268 50 K C -0.428 176.241 176.600 0.116 0.000 0.986 50 K CA 1.512 57.888 56.287 0.149 0.000 1.133 50 K CB -1.121 31.312 32.500 -0.111 0.000 1.317 50 K HN 0.817 nan 8.250 nan 0.000 0.517 51 E N 0.403 120.667 120.200 0.107 0.000 2.278 51 E HA 0.238 4.588 4.350 0.001 0.000 0.272 51 E C -0.632 176.024 176.600 0.093 0.000 0.890 51 E CA -1.048 55.404 56.400 0.086 0.000 0.770 51 E CB 1.181 30.889 29.700 0.014 0.000 1.212 51 E HN 0.304 nan 8.360 nan 0.000 0.415 52 H N 2.954 122.065 119.070 0.068 0.000 2.929 52 H HA 0.163 4.719 4.556 0.001 0.000 0.358 52 H C -0.800 174.522 175.328 -0.011 0.000 1.111 52 H CA 0.250 56.331 56.048 0.055 0.000 1.409 52 H CB 0.724 30.512 29.762 0.043 0.000 1.373 52 H HN 0.384 nan 8.280 nan 0.000 0.610 53 R N 4.243 124.193 120.500 -0.918 0.000 2.532 53 R HA 0.233 4.574 4.340 0.001 0.000 0.297 53 R C -0.662 175.208 176.300 -0.717 0.000 0.984 53 R CA -1.246 54.420 56.100 -0.724 0.000 0.884 53 R CB 1.121 31.302 30.300 -0.198 0.000 1.182 53 R HN 0.617 nan 8.270 nan 0.000 0.442 54 I N 2.087 122.323 120.570 -0.556 0.000 2.996 54 I HA -0.123 4.048 4.170 0.001 0.000 0.310 54 I C 1.659 177.789 176.117 0.021 0.000 1.225 54 I CA 2.210 63.434 61.300 -0.127 0.000 1.442 54 I CB -0.119 37.806 38.000 -0.124 0.000 1.334 54 I HN 1.018 nan 8.210 nan 0.000 0.550 55 G N 5.360 114.260 108.800 0.167 0.000 2.490 55 G HA2 -0.257 3.703 3.960 0.001 0.000 0.214 55 G HA3 -0.257 3.703 3.960 0.001 0.000 0.214 55 G C 0.255 175.334 174.900 0.297 0.000 1.151 55 G CA -0.066 45.130 45.100 0.160 0.000 0.684 55 G HN 0.881 nan 8.290 nan 0.000 0.518 56 I N 1.540 122.277 120.570 0.280 0.000 2.352 56 I HA 0.682 4.853 4.170 0.001 0.000 0.290 56 I C -2.422 173.855 176.117 0.266 0.000 1.036 56 I CA -3.341 58.124 61.300 0.274 0.000 1.336 56 I CB 0.835 38.975 38.000 0.233 0.000 1.407 56 I HN -0.042 nan 8.210 nan 0.000 0.497 57 P HA 0.190 nan 4.420 nan 0.000 0.275 57 P C -0.725 176.517 177.300 -0.097 0.000 1.228 57 P CA -0.147 62.804 63.100 -0.249 0.000 0.786 57 P CB 0.566 32.061 31.700 -0.341 0.000 0.927 58 E N 1.902 121.993 120.200 -0.181 0.000 2.266 58 E HA 0.410 4.760 4.350 0.001 0.000 0.277 58 E C -0.957 175.722 176.600 0.132 0.000 1.018 58 E CA -0.173 56.245 56.400 0.030 0.000 0.840 58 E CB 0.740 30.322 29.700 -0.198 0.000 1.082 58 E HN 0.331 nan 8.360 nan 0.000 0.395 59 F N 2.167 122.200 119.950 0.138 0.000 2.581 59 F HA 0.382 4.909 4.527 0.001 0.000 0.311 59 F C -1.056 174.788 175.800 0.073 0.000 1.113 59 F CA -0.805 57.211 58.000 0.026 0.000 0.935 59 F CB 1.344 40.292 39.000 -0.086 0.000 1.232 59 F HN 0.308 nan 8.300 nan 0.000 0.445 60 K N 3.535 123.578 120.400 -0.595 0.000 2.482 60 K HA 0.633 4.953 4.320 0.001 0.000 0.257 60 K C -2.313 174.097 176.600 -0.316 0.000 0.969 60 K CA -0.984 55.162 56.287 -0.235 0.000 0.842 60 K CB 2.697 34.975 32.500 -0.370 0.000 1.359 60 K HN 0.521 nan 8.250 nan 0.000 0.441 61 Y N 0.433 120.832 120.300 0.165 0.000 2.333 61 Y HA 0.307 4.857 4.550 0.001 0.000 0.324 61 Y C -0.964 175.007 175.900 0.119 0.000 1.033 61 Y CA -1.018 57.179 58.100 0.162 0.000 1.224 61 Y CB 2.036 40.672 38.460 0.293 0.000 1.120 61 Y HN 0.365 nan 8.280 nan 0.000 0.457 62 V N 3.358 123.402 119.914 0.217 0.000 2.532 62 V HA 0.952 5.073 4.120 0.001 0.000 0.295 62 V C -0.110 175.998 176.094 0.023 0.000 1.041 62 V CA -0.504 61.874 62.300 0.129 0.000 0.926 62 V CB 1.513 33.412 31.823 0.126 0.000 0.992 62 V HN 0.816 nan 8.190 nan 0.000 0.457 63 A N 3.225 126.021 122.820 -0.040 0.000 2.602 63 A HA 0.712 5.033 4.320 0.001 0.000 0.290 63 A C 0.185 177.679 177.584 -0.150 0.000 1.114 63 A CA -0.103 51.854 52.037 -0.135 0.000 0.683 63 A CB 1.108 20.043 19.000 -0.110 0.000 1.281 63 A HN 1.121 nan 8.150 nan 0.000 0.416 64 N N -1.130 117.448 118.700 -0.203 0.000 2.782 64 N HA -0.216 4.524 4.740 0.001 0.000 0.251 64 N C 0.777 176.225 175.510 -0.103 0.000 1.101 64 N CA 1.948 54.908 53.050 -0.150 0.000 0.764 64 N CB -1.558 36.848 38.487 -0.135 0.000 1.122 64 N HN 0.961 nan 8.380 nan 0.000 0.561 65 M N -2.244 117.247 119.600 -0.182 0.000 2.446 65 M HA -0.032 4.448 4.480 0.001 0.000 0.263 65 M C -0.045 176.280 176.300 0.041 0.000 1.066 65 M CA 1.417 56.660 55.300 -0.094 0.000 1.087 65 M CB -0.159 32.352 32.600 -0.148 0.000 1.406 65 M HN 0.288 nan 8.290 nan 0.000 0.459 66 H N 0.969 120.043 119.070 0.007 0.000 2.623 66 H HA 0.372 4.929 4.556 0.001 0.000 0.299 66 H C 1.264 176.616 175.328 0.040 0.000 1.052 66 H CA -0.651 55.435 56.048 0.064 0.000 1.231 66 H CB 1.255 31.089 29.762 0.120 0.000 1.389 66 H HN 0.398 nan 8.280 nan 0.000 0.469 67 G N 3.340 112.251 108.800 0.185 0.000 2.859 67 G HA2 -0.475 3.486 3.960 0.001 0.000 0.236 67 G HA3 -0.475 3.486 3.960 0.001 0.000 0.236 67 G C 1.380 176.351 174.900 0.118 0.000 1.207 67 G CA 1.640 46.830 45.100 0.150 0.000 0.769 67 G HN 0.810 nan 8.290 nan 0.000 0.674 68 D N 1.082 121.537 120.400 0.091 0.000 2.354 68 D HA -0.053 4.587 4.640 0.001 0.000 0.216 68 D C 0.990 177.246 176.300 -0.074 0.000 0.970 68 D CA 0.766 54.791 54.000 0.042 0.000 0.905 68 D CB -0.547 40.335 40.800 0.136 0.000 0.903 68 D HN 0.525 nan 8.370 nan 0.000 0.508 69 E N 0.260 120.455 120.200 -0.008 0.000 1.814 69 E HA 0.117 4.468 4.350 0.001 0.000 0.264 69 E C 0.883 177.392 176.600 -0.151 0.000 1.179 69 E CA -0.045 56.330 56.400 -0.041 0.000 0.972 69 E CB 0.427 30.170 29.700 0.071 0.000 1.077 69 E HN 0.364 nan 8.360 nan 0.000 0.417 70 T N -2.094 112.290 114.554 -0.284 0.000 3.043 70 T HA -0.066 4.285 4.350 0.001 0.000 0.263 70 T C 1.792 176.425 174.700 -0.113 0.000 1.094 70 T CA 0.189 62.107 62.100 -0.303 0.000 1.127 70 T CB 0.064 68.532 68.868 -0.667 0.000 0.905 70 T HN 0.185 nan 8.240 nan 0.000 0.490 71 V N 2.119 121.940 119.914 -0.155 0.000 2.332 71 V HA -0.058 4.062 4.120 0.001 0.000 0.248 71 V C 3.074 179.096 176.094 -0.120 0.000 1.055 71 V CA 2.018 64.186 62.300 -0.221 0.000 1.038 71 V CB -1.490 29.996 31.823 -0.561 0.000 0.651 71 V HN 0.666 nan 8.190 nan 0.000 0.450 72 G N -0.662 108.058 108.800 -0.134 0.000 2.422 72 G HA2 -0.260 3.700 3.960 0.001 0.000 0.218 72 G HA3 -0.260 3.700 3.960 0.001 0.000 0.218 72 G C 1.698 176.544 174.900 -0.090 0.000 1.140 72 G CA 0.788 45.821 45.100 -0.112 0.000 0.775 72 G HN 0.440 nan 8.290 nan 0.000 0.545 73 R N 0.287 120.719 120.500 -0.114 0.000 2.080 73 R HA -0.095 4.245 4.340 0.001 0.000 0.236 73 R C 2.321 178.573 176.300 -0.079 0.000 1.137 73 R CA 1.635 57.652 56.100 -0.139 0.000 0.943 73 R CB -0.130 30.017 30.300 -0.254 0.000 0.846 73 R HN 0.214 nan 8.270 nan 0.000 0.431 74 E N 0.630 120.836 120.200 0.009 0.000 2.152 74 E HA -0.128 4.223 4.350 0.001 0.000 0.192 74 E C 2.121 178.811 176.600 0.151 0.000 0.983 74 E CA 0.741 57.201 56.400 0.100 0.000 0.818 74 E CB -0.078 29.762 29.700 0.233 0.000 0.758 74 E HN 0.445 nan 8.360 nan 0.000 0.467 75 L N 0.343 121.647 121.223 0.135 0.000 2.093 75 L HA -0.107 4.234 4.340 0.001 0.000 0.208 75 L C 2.541 179.512 176.870 0.168 0.000 1.085 75 L CA 0.789 55.772 54.840 0.238 0.000 0.755 75 L CB -0.477 41.676 42.059 0.158 0.000 0.904 75 L HN 0.109 nan 8.230 nan 0.000 0.435 76 L N -0.428 120.816 121.223 0.035 0.000 2.093 76 L HA -0.209 4.132 4.340 0.001 0.000 0.208 76 L C 2.535 179.397 176.870 -0.013 0.000 1.085 76 L CA 1.117 55.968 54.840 0.019 0.000 0.755 76 L CB -0.379 41.683 42.059 0.005 0.000 0.904 76 L HN 0.292 nan 8.230 nan 0.000 0.435 77 L N -1.251 119.886 121.223 -0.142 0.000 2.027 77 L HA -0.221 4.119 4.340 0.001 0.000 0.206 77 L C 2.728 179.312 176.870 -0.476 0.000 1.074 77 L CA 1.079 55.698 54.840 -0.368 0.000 0.745 77 L CB -0.763 40.873 42.059 -0.705 0.000 0.898 77 L HN 0.310 nan 8.230 nan 0.000 0.433 78 H N -0.599 118.203 119.070 -0.447 0.000 2.421 78 H HA -0.144 4.412 4.556 0.001 0.000 0.298 78 H C 2.110 177.117 175.328 -0.535 0.000 1.087 78 H CA 1.592 57.247 56.048 -0.654 0.000 1.330 78 H CB 0.123 29.398 29.762 -0.812 0.000 1.388 78 H HN 0.191 nan 8.280 nan 0.000 0.526 79 L N 0.887 122.113 121.223 0.005 0.000 1.994 79 L HA -0.113 4.228 4.340 0.001 0.000 0.208 79 L C 2.354 179.339 176.870 0.191 0.000 1.071 79 L CA 1.236 56.234 54.840 0.263 0.000 0.745 79 L CB -0.891 41.347 42.059 0.299 0.000 0.892 79 L HN 0.106 nan 8.230 nan 0.000 0.431 80 I N 0.004 120.647 120.570 0.122 0.000 2.091 80 I HA -0.428 3.743 4.170 0.001 0.000 0.240 80 I C 2.440 178.609 176.117 0.087 0.000 1.046 80 I CA 2.126 63.503 61.300 0.129 0.000 1.306 80 I CB -0.551 37.559 38.000 0.184 0.000 1.018 80 I HN 0.539 nan 8.210 nan 0.000 0.404 81 D N -0.051 120.399 120.400 0.084 0.000 2.088 81 D HA -0.299 4.342 4.640 0.001 0.000 0.191 81 D C 2.132 178.434 176.300 0.004 0.000 0.992 81 D CA 1.887 55.909 54.000 0.037 0.000 0.831 81 D CB -0.421 40.358 40.800 -0.036 0.000 0.973 81 D HN 0.333 nan 8.370 nan 0.000 0.447 82 Y N 1.266 121.505 120.300 -0.101 0.000 2.003 82 Y HA -0.347 4.203 4.550 0.001 0.000 0.261 82 Y C 2.506 178.413 175.900 0.011 0.000 1.211 82 Y CA 2.230 60.332 58.100 0.004 0.000 1.098 82 Y CB -0.908 37.653 38.460 0.168 0.000 0.925 82 Y HN 0.042 nan 8.280 nan 0.000 0.498 83 L N -0.744 120.555 121.223 0.127 0.000 1.944 83 L HA -0.301 4.040 4.340 0.001 0.000 0.218 83 L C 2.663 179.449 176.870 -0.140 0.000 1.075 83 L CA 2.400 57.231 54.840 -0.016 0.000 0.767 83 L CB -1.442 40.664 42.059 0.077 0.000 0.890 83 L HN 0.382 nan 8.230 nan 0.000 0.434 84 V N -2.293 117.496 119.914 -0.209 0.000 2.250 84 V HA -0.335 3.786 4.120 0.001 0.000 0.250 84 V C 2.467 178.347 176.094 -0.357 0.000 1.060 84 V CA 2.552 64.596 62.300 -0.426 0.000 1.030 84 V CB -2.016 29.220 31.823 -0.979 0.000 0.643 84 V HN 0.731 nan 8.190 nan 0.000 0.445 85 T N -2.378 112.001 114.554 -0.293 0.000 3.072 85 T HA -0.025 4.325 4.350 0.001 0.000 0.266 85 T C 1.730 176.365 174.700 -0.107 0.000 1.127 85 T CA 1.409 63.439 62.100 -0.116 0.000 1.107 85 T CB -0.400 68.434 68.868 -0.056 0.000 0.910 85 T HN 0.574 nan 8.240 nan 0.000 0.513 86 S N 0.986 116.564 115.700 -0.204 0.000 2.458 86 S HA 0.106 4.577 4.470 0.001 0.000 0.223 86 S C 0.598 175.121 174.600 -0.128 0.000 1.019 86 S CA -0.179 57.880 58.200 -0.235 0.000 0.937 86 S CB -0.336 62.567 63.200 -0.495 0.000 0.788 86 S HN 0.590 nan 8.310 nan 0.000 0.511 87 D N 1.101 121.441 120.400 -0.100 0.000 2.520 87 D HA 0.321 4.962 4.640 0.001 0.000 0.243 87 D C 1.220 177.513 176.300 -0.012 0.000 1.160 87 D CA 1.538 55.510 54.000 -0.046 0.000 0.877 87 D CB -0.047 40.737 40.800 -0.028 0.000 1.150 87 D HN 0.277 nan 8.370 nan 0.000 0.494 88 G N 4.199 112.993 108.800 -0.011 0.000 2.420 88 G HA2 -0.353 3.607 3.960 0.001 0.000 0.221 88 G HA3 -0.353 3.607 3.960 0.001 0.000 0.221 88 G C 1.247 176.145 174.900 -0.002 0.000 1.117 88 G CA 0.595 45.695 45.100 -0.000 0.000 0.657 88 G HN 0.553 nan 8.290 nan 0.000 0.512 89 K N 0.327 120.721 120.400 -0.009 0.000 2.078 89 K HA 0.173 4.494 4.320 0.001 0.000 0.203 89 K C 0.773 177.368 176.600 -0.009 0.000 1.043 89 K CA 0.675 56.958 56.287 -0.007 0.000 0.960 89 K CB 0.099 32.595 32.500 -0.006 0.000 0.761 89 K HN 0.352 nan 8.250 nan 0.000 0.448 90 D N 1.879 122.264 120.400 -0.025 0.000 2.295 90 D HA 0.043 4.683 4.640 0.001 0.000 0.248 90 D C -1.781 174.522 176.300 0.006 0.000 1.154 90 D CA -2.175 51.819 54.000 -0.011 0.000 0.857 90 D CB 1.507 42.287 40.800 -0.034 0.000 1.117 90 D HN -0.104 nan 8.370 nan 0.000 0.468 91 P HA -0.178 nan 4.420 nan 0.000 0.208 91 P C 1.265 178.610 177.300 0.074 0.000 1.200 91 P CA 1.018 64.138 63.100 0.032 0.000 0.924 91 P CB 0.307 32.020 31.700 0.021 0.000 0.774 92 E N -0.128 120.135 120.200 0.105 0.000 2.095 92 E HA -0.250 4.100 4.350 0.001 0.000 0.212 92 E C 2.186 178.932 176.600 0.243 0.000 1.044 92 E CA 1.722 58.256 56.400 0.223 0.000 0.857 92 E CB -0.721 29.110 29.700 0.219 0.000 0.764 92 E HN 0.183 nan 8.360 nan 0.000 0.462 93 I N 0.128 120.765 120.570 0.112 0.000 2.208 93 I HA -0.267 3.903 4.170 0.001 0.000 0.245 93 I C 2.303 178.444 176.117 0.040 0.000 1.097 93 I CA 1.878 63.206 61.300 0.046 0.000 1.363 93 I CB -0.285 37.698 38.000 -0.029 0.000 1.051 93 I HN 0.207 nan 8.210 nan 0.000 0.413 94 T N 1.348 115.924 114.554 0.037 0.000 2.684 94 T HA -0.203 4.147 4.350 0.001 0.000 0.267 94 T C 1.503 176.243 174.700 0.068 0.000 1.036 94 T CA 2.271 64.387 62.100 0.026 0.000 1.148 94 T CB -0.448 68.427 68.868 0.012 0.000 0.863 94 T HN 0.479 nan 8.240 nan 0.000 0.436 95 N N 0.919 119.703 118.700 0.141 0.000 2.060 95 N HA -0.097 4.643 4.740 0.001 0.000 0.195 95 N C 1.587 177.284 175.510 0.312 0.000 1.028 95 N CA 0.958 54.135 53.050 0.212 0.000 0.861 95 N CB -0.469 38.164 38.487 0.243 0.000 1.029 95 N HN 0.225 nan 8.380 nan 0.000 0.428 96 L N 1.068 122.451 121.223 0.266 0.000 1.961 96 L HA -0.070 4.270 4.340 0.001 0.000 0.210 96 L C 1.767 178.639 176.870 0.003 0.000 1.072 96 L CA 1.443 56.269 54.840 -0.022 0.000 0.749 96 L CB -0.513 41.372 42.059 -0.290 0.000 0.889 96 L HN 0.199 nan 8.230 nan 0.000 0.432 97 I N -0.415 120.147 120.570 -0.013 0.000 2.381 97 I HA -0.338 3.832 4.170 0.001 0.000 0.255 97 I C 1.911 177.999 176.117 -0.048 0.000 1.140 97 I CA 1.335 62.620 61.300 -0.026 0.000 1.404 97 I CB -1.038 36.944 38.000 -0.030 0.000 1.075 97 I HN 0.412 nan 8.210 nan 0.000 0.433 98 N N 1.425 120.103 118.700 -0.038 0.000 2.054 98 N HA -0.168 4.573 4.740 0.001 0.000 0.193 98 N C 2.027 177.491 175.510 -0.077 0.000 1.066 98 N CA 2.058 55.049 53.050 -0.098 0.000 0.853 98 N CB -0.668 37.788 38.487 -0.051 0.000 1.048 98 N HN 0.390 nan 8.380 nan 0.000 0.431 99 S N -0.935 114.774 115.700 0.015 0.000 2.504 99 S HA -0.102 4.368 4.470 0.001 0.000 0.257 99 S C 0.282 174.975 174.600 0.154 0.000 0.986 99 S CA 0.882 59.125 58.200 0.071 0.000 0.965 99 S CB -0.662 62.579 63.200 0.069 0.000 0.744 99 S HN 0.322 nan 8.310 nan 0.000 0.523 100 T N 0.328 114.945 114.554 0.105 0.000 2.841 100 T HA 0.594 4.945 4.350 0.001 0.000 0.296 100 T C -0.955 173.795 174.700 0.082 0.000 1.166 100 T CA -0.983 61.191 62.100 0.124 0.000 1.007 100 T CB 1.785 70.707 68.868 0.090 0.000 1.253 100 T HN 0.244 nan 8.240 nan 0.000 0.511 101 R N 1.299 121.879 120.500 0.133 0.000 2.358 101 R HA 0.581 4.922 4.340 0.001 0.000 0.309 101 R C -1.293 175.166 176.300 0.264 0.000 1.026 101 R CA -0.461 55.730 56.100 0.152 0.000 0.909 101 R CB -0.046 30.367 30.300 0.189 0.000 1.153 101 R HN 0.601 nan 8.270 nan 0.000 0.515 102 I N 4.829 125.524 120.570 0.207 0.000 2.325 102 I HA 0.224 4.394 4.170 0.001 0.000 0.291 102 I C 0.172 176.514 176.117 0.376 0.000 1.019 102 I CA -0.425 61.065 61.300 0.316 0.000 1.302 102 I CB 0.868 38.959 38.000 0.151 0.000 1.401 102 I HN 0.510 nan 8.210 nan 0.000 0.485 103 H N 7.296 126.607 119.070 0.402 0.000 2.459 103 H HA 0.556 5.113 4.556 0.001 0.000 0.332 103 H C -0.594 174.978 175.328 0.407 0.000 1.094 103 H CA -0.694 55.611 56.048 0.428 0.000 1.224 103 H CB 2.164 32.292 29.762 0.610 0.000 1.449 103 H HN 0.392 nan 8.280 nan 0.000 0.484 104 I N 3.456 124.288 120.570 0.438 0.000 2.509 104 I HA 0.225 4.395 4.170 0.001 0.000 0.293 104 I C -0.169 176.084 176.117 0.227 0.000 1.020 104 I CA -0.500 61.017 61.300 0.362 0.000 1.088 104 I CB 2.330 40.516 38.000 0.310 0.000 1.267 104 I HN 0.424 nan 8.210 nan 0.000 0.430 105 M N 8.774 128.484 119.600 0.183 0.000 1.998 105 M HA 0.341 4.821 4.480 0.001 0.000 0.289 105 M C -1.977 174.347 176.300 0.040 0.000 0.886 105 M CA -1.777 53.548 55.300 0.042 0.000 0.853 105 M CB 1.402 33.971 32.600 -0.051 0.000 1.462 105 M HN 0.237 nan 8.290 nan 0.000 0.375 106 P HA -0.106 nan 4.420 nan 0.000 0.216 106 P C 0.217 177.479 177.300 -0.062 0.000 1.150 106 P CA 1.111 64.200 63.100 -0.018 0.000 0.843 106 P CB 0.288 31.972 31.700 -0.027 0.000 0.787 107 S N -1.397 114.275 115.700 -0.047 0.000 2.423 107 S HA 0.328 4.799 4.470 0.001 0.000 0.213 107 S C 0.580 175.154 174.600 -0.044 0.000 1.131 107 S CA -0.665 57.496 58.200 -0.065 0.000 1.155 107 S CB -0.362 62.780 63.200 -0.097 0.000 1.202 107 S HN -0.068 nan 8.310 nan 0.000 0.441 108 M N 3.486 123.058 119.600 -0.047 0.000 2.446 108 M HA 0.061 4.541 4.480 0.001 0.000 0.263 108 M C 0.453 176.749 176.300 -0.007 0.000 1.066 108 M CA 1.363 56.642 55.300 -0.034 0.000 1.087 108 M CB -0.197 32.400 32.600 -0.004 0.000 1.406 108 M HN 0.723 nan 8.290 nan 0.000 0.459 109 N N 0.047 118.755 118.700 0.014 0.000 2.707 109 N HA 0.237 4.978 4.740 0.001 0.000 0.249 109 N C -2.473 173.089 175.510 0.087 0.000 1.299 109 N CA -1.340 51.744 53.050 0.056 0.000 0.769 109 N CB 1.361 39.900 38.487 0.087 0.000 1.236 109 N HN -0.001 nan 8.380 nan 0.000 0.524 110 P HA 0.082 nan 4.420 nan 0.000 0.226 110 P C 0.104 177.519 177.300 0.192 0.000 1.161 110 P CA 0.671 63.860 63.100 0.149 0.000 0.804 110 P CB 0.590 32.358 31.700 0.112 0.000 0.829 111 D N 0.818 121.301 120.400 0.139 0.000 2.144 111 D HA -0.110 4.531 4.640 0.001 0.000 0.199 111 D C 2.376 178.768 176.300 0.153 0.000 0.984 111 D CA 1.722 55.807 54.000 0.142 0.000 0.834 111 D CB -1.289 39.599 40.800 0.148 0.000 0.955 111 D HN 0.171 nan 8.370 nan 0.000 0.465 112 G N 0.222 109.115 108.800 0.156 0.000 2.433 112 G HA2 -0.290 3.670 3.960 0.001 0.000 0.216 112 G HA3 -0.290 3.670 3.960 0.001 0.000 0.216 112 G C 1.464 176.438 174.900 0.123 0.000 1.186 112 G CA 0.601 45.782 45.100 0.135 0.000 0.779 112 G HN 0.282 nan 8.290 nan 0.000 0.543 113 F N 2.133 122.098 119.950 0.027 0.000 2.069 113 F HA -0.116 4.412 4.527 0.001 0.000 0.298 113 F C 2.738 178.562 175.800 0.041 0.000 1.113 113 F CA 2.177 60.173 58.000 -0.006 0.000 1.214 113 F CB -0.157 38.812 39.000 -0.051 0.000 0.978 113 F HN 0.132 nan 8.300 nan 0.000 0.474 114 E N 1.114 121.301 120.200 -0.022 0.000 2.070 114 E HA -0.265 4.086 4.350 0.001 0.000 0.197 114 E C 2.482 178.996 176.600 -0.144 0.000 1.004 114 E CA 1.270 57.597 56.400 -0.122 0.000 0.805 114 E CB -1.324 28.431 29.700 0.092 0.000 0.744 114 E HN 0.532 nan 8.360 nan 0.000 0.451 115 A N 2.095 124.891 122.820 -0.039 0.000 1.940 115 A HA -0.180 4.141 4.320 0.001 0.000 0.221 115 A C 1.753 179.305 177.584 -0.053 0.000 1.190 115 A CA 1.727 53.757 52.037 -0.011 0.000 0.647 115 A CB -1.154 17.871 19.000 0.041 0.000 0.821 115 A HN 0.216 nan 8.150 nan 0.000 0.457 116 V N -3.017 116.840 119.914 -0.094 0.000 2.508 116 V HA 0.444 4.565 4.120 0.001 0.000 0.281 116 V C 0.522 176.537 176.094 -0.132 0.000 1.041 116 V CA -0.227 62.027 62.300 -0.077 0.000 1.016 116 V CB 1.080 32.901 31.823 -0.004 0.000 0.984 116 V HN 0.276 nan 8.190 nan 0.000 0.478 117 K N 3.205 123.546 120.400 -0.098 0.000 2.399 117 K HA 0.294 4.614 4.320 0.001 0.000 0.196 117 K C 0.347 176.880 176.600 -0.113 0.000 1.103 117 K CA 0.551 56.778 56.287 -0.101 0.000 0.986 117 K CB 0.414 32.878 32.500 -0.059 0.000 0.952 117 K HN 0.718 nan 8.250 nan 0.000 0.541 118 K N 2.994 123.330 120.400 -0.107 0.000 2.484 118 K HA 0.232 4.552 4.320 0.001 0.000 0.226 118 K C -2.393 174.111 176.600 -0.160 0.000 1.031 118 K CA -1.456 54.767 56.287 -0.107 0.000 1.026 118 K CB 1.197 33.666 32.500 -0.053 0.000 1.412 118 K HN -0.012 nan 8.250 nan 0.000 0.492 119 P HA -0.053 nan 4.420 nan 0.000 0.267 119 P C -0.730 176.430 177.300 -0.233 0.000 1.195 119 P CA 0.393 63.153 63.100 -0.567 0.000 0.773 119 P CB 0.668 31.859 31.700 -0.849 0.000 0.837 120 D N 0.061 120.391 120.400 -0.116 0.000 2.685 120 D HA 0.123 4.764 4.640 0.001 0.000 0.236 120 D C 0.236 176.573 176.300 0.061 0.000 1.233 120 D CA -0.682 53.333 54.000 0.025 0.000 0.760 120 D CB 0.290 41.135 40.800 0.075 0.000 1.410 120 D HN 0.170 nan 8.370 nan 0.000 0.439 121 c N 1.312 119.910 118.600 -0.003 0.000 2.450 121 c HA 0.026 4.597 4.570 0.001 0.000 0.279 121 c C 1.574 175.425 174.090 -0.398 0.000 1.335 121 c CA 0.366 56.558 56.329 -0.227 0.000 1.749 121 c CB -1.066 41.161 42.510 -0.471 0.000 1.963 121 c HN 0.605 nan 8.230 nan 0.000 0.501 122 Y N -2.818 117.426 120.300 -0.094 0.000 2.535 122 Y HA 0.339 4.889 4.550 0.001 0.000 0.264 122 Y C 0.524 176.041 175.900 -0.638 0.000 1.087 122 Y CA -0.202 57.660 58.100 -0.396 0.000 1.285 122 Y CB -0.077 38.056 38.460 -0.545 0.000 1.200 122 Y HN 0.222 nan 8.280 nan 0.000 0.514 123 Y N -0.593 119.825 120.300 0.196 0.000 2.588 123 Y HA 0.603 5.153 4.550 0.001 0.000 0.343 123 Y C 0.027 175.975 175.900 0.080 0.000 1.065 123 Y CA -1.240 56.927 58.100 0.112 0.000 1.038 123 Y CB 2.259 40.769 38.460 0.084 0.000 1.297 123 Y HN -0.167 nan 8.280 nan 0.000 0.467 124 S N -0.058 115.781 115.700 0.232 0.000 2.655 124 S HA 0.404 4.874 4.470 0.001 0.000 0.266 124 S C -0.664 173.988 174.600 0.086 0.000 1.149 124 S CA -0.812 57.469 58.200 0.134 0.000 0.818 124 S CB 0.703 63.978 63.200 0.126 0.000 1.130 124 S HN 0.484 nan 8.310 nan 0.000 0.476 125 I N 1.285 121.885 120.570 0.051 0.000 2.676 125 I HA 0.140 4.311 4.170 0.001 0.000 0.259 125 I C 1.622 177.756 176.117 0.029 0.000 1.194 125 I CA 1.516 62.830 61.300 0.023 0.000 1.473 125 I CB -1.667 36.337 38.000 0.008 0.000 1.096 125 I HN 0.838 nan 8.210 nan 0.000 0.443 126 G N -0.494 108.336 108.800 0.051 0.000 2.531 126 G HA2 0.422 4.383 3.960 0.001 0.000 0.281 126 G HA3 0.422 4.383 3.960 0.001 0.000 0.281 126 G C 0.657 175.598 174.900 0.068 0.000 1.382 126 G CA 0.607 45.745 45.100 0.064 0.000 1.045 126 G HN 0.232 nan 8.290 nan 0.000 0.533 127 R N -2.409 118.144 120.500 0.089 0.000 1.171 127 R HA -0.147 4.194 4.340 0.001 0.000 0.013 127 R C -0.005 176.360 176.300 0.108 0.000 0.961 127 R CA 1.536 57.683 56.100 0.077 0.000 1.989 127 R CB -1.584 28.712 30.300 -0.008 0.000 0.123 127 R HN 0.529 nan 8.270 nan 0.000 0.732 128 E N 2.652 122.892 120.200 0.067 0.000 2.409 128 E HA 0.177 4.527 4.350 0.001 0.000 0.257 128 E C 0.092 176.761 176.600 0.115 0.000 1.150 128 E CA 0.245 56.698 56.400 0.087 0.000 0.942 128 E CB 0.201 29.921 29.700 0.033 0.000 0.979 128 E HN 0.503 nan 8.360 nan 0.000 0.447 129 N N 0.678 119.464 118.700 0.142 0.000 2.364 129 N HA -0.099 4.641 4.740 0.001 0.000 0.264 129 N C 0.627 176.229 175.510 0.153 0.000 1.263 129 N CA -0.166 52.976 53.050 0.153 0.000 0.959 129 N CB -0.028 38.549 38.487 0.150 0.000 1.204 129 N HN 0.611 nan 8.380 nan 0.000 0.550 130 Y N 0.014 120.354 120.300 0.067 0.000 2.465 130 Y HA -0.034 4.517 4.550 0.001 0.000 0.289 130 Y C 0.604 176.533 175.900 0.047 0.000 1.150 130 Y CA 1.343 59.473 58.100 0.049 0.000 1.293 130 Y CB -0.120 38.362 38.460 0.037 0.000 0.977 130 Y HN 0.472 nan 8.280 nan 0.000 0.556 131 N N 1.131 119.889 118.700 0.098 0.000 2.295 131 N HA 0.006 4.746 4.740 0.001 0.000 0.221 131 N C -0.153 175.278 175.510 -0.130 0.000 1.129 131 N CA 0.631 53.693 53.050 0.020 0.000 0.836 131 N CB 0.025 38.668 38.487 0.261 0.000 1.040 131 N HN 0.496 nan 8.380 nan 0.000 0.494 132 Q N -1.666 118.061 119.800 -0.122 0.000 2.362 132 Q HA -0.247 4.093 4.340 0.001 0.000 0.220 132 Q C -0.760 175.190 176.000 -0.083 0.000 0.713 132 Q CA 1.042 56.761 55.803 -0.140 0.000 1.345 132 Q CB -1.955 26.648 28.738 -0.225 0.000 1.570 132 Q HN 0.452 nan 8.270 nan 0.000 0.701 133 Y N 1.065 121.357 120.300 -0.013 0.000 2.301 133 Y HA 0.236 4.787 4.550 0.001 0.000 0.328 133 Y C 0.908 176.824 175.900 0.028 0.000 1.242 133 Y CA -0.475 57.626 58.100 0.002 0.000 1.323 133 Y CB 0.659 39.117 38.460 -0.002 0.000 1.266 133 Y HN -0.074 nan 8.280 nan 0.000 0.527 134 D N 2.628 123.172 120.400 0.240 0.000 2.347 134 D HA 0.110 4.750 4.640 0.001 0.000 0.235 134 D C 0.635 177.059 176.300 0.206 0.000 1.149 134 D CA 0.120 54.232 54.000 0.186 0.000 0.850 134 D CB 0.870 41.748 40.800 0.129 0.000 1.061 134 D HN 0.635 nan 8.370 nan 0.000 0.487 135 L N 3.565 124.926 121.223 0.230 0.000 2.353 135 L HA -0.137 4.204 4.340 0.001 0.000 0.220 135 L C 1.456 178.496 176.870 0.283 0.000 1.133 135 L CA 0.658 55.614 54.840 0.193 0.000 0.798 135 L CB -0.189 41.975 42.059 0.174 0.000 0.922 135 L HN 0.302 nan 8.230 nan 0.000 0.445 136 N N -0.280 118.598 118.700 0.298 0.000 2.251 136 N HA 0.061 4.801 4.740 0.001 0.000 0.217 136 N C 0.919 176.553 175.510 0.205 0.000 1.124 136 N CA 0.057 53.260 53.050 0.256 0.000 0.843 136 N CB 0.319 38.915 38.487 0.182 0.000 1.024 136 N HN 0.072 nan 8.380 nan 0.000 0.501 137 R N -1.114 119.504 120.500 0.198 0.000 2.549 137 R HA 0.216 4.557 4.340 0.001 0.000 0.344 137 R C 0.228 176.609 176.300 0.134 0.000 0.979 137 R CA -0.027 56.160 56.100 0.144 0.000 1.140 137 R CB 0.259 30.622 30.300 0.104 0.000 1.377 137 R HN 0.040 nan 8.270 nan 0.000 0.541 138 N N 0.256 119.035 118.700 0.133 0.000 2.214 138 N HA 0.125 4.865 4.740 0.001 0.000 0.214 138 N C -0.646 174.752 175.510 -0.187 0.000 1.132 138 N CA -0.000 53.014 53.050 -0.059 0.000 0.856 138 N CB 0.354 38.723 38.487 -0.197 0.000 1.020 138 N HN -0.062 nan 8.380 nan 0.000 0.509 139 F N 0.377 120.262 119.950 -0.108 0.000 2.457 139 F HA 0.533 5.060 4.527 0.001 0.000 0.330 139 F C -1.665 174.058 175.800 -0.128 0.000 1.069 139 F CA -2.396 55.468 58.000 -0.226 0.000 1.009 139 F CB 0.846 39.673 39.000 -0.288 0.000 1.276 139 F HN -0.119 nan 8.300 nan 0.000 0.492 140 P HA 0.005 nan 4.420 nan 0.000 0.267 140 P C -1.496 175.946 177.300 0.236 0.000 1.200 140 P CA 0.245 63.293 63.100 -0.087 0.000 0.772 140 P CB 0.480 31.866 31.700 -0.523 0.000 0.855 141 D N 0.999 121.579 120.400 0.300 0.000 2.492 141 D HA 0.414 5.055 4.640 0.001 0.000 0.248 141 D C 0.516 177.059 176.300 0.405 0.000 1.101 141 D CA -0.574 53.692 54.000 0.443 0.000 0.840 141 D CB 0.760 41.752 40.800 0.321 0.000 1.209 141 D HN 0.207 nan 8.370 nan 0.000 0.524 142 A N 3.266 126.210 122.820 0.207 0.000 2.264 142 A HA 0.029 4.350 4.320 0.001 0.000 0.207 142 A C 0.672 177.961 177.584 -0.491 0.000 1.196 142 A CA 0.781 52.613 52.037 -0.341 0.000 0.778 142 A CB -0.634 17.832 19.000 -0.889 0.000 0.779 142 A HN 0.657 nan 8.150 nan 0.000 0.483 143 F N -0.542 119.452 119.950 0.074 0.000 2.619 143 F HA 0.212 4.739 4.527 0.001 0.000 0.281 143 F C 0.513 176.331 175.800 0.029 0.000 1.065 143 F CA 0.204 58.215 58.000 0.018 0.000 1.304 143 F CB 0.616 39.595 39.000 -0.036 0.000 1.059 143 F HN 0.323 nan 8.300 nan 0.000 0.648 144 E N -0.582 119.754 120.200 0.225 0.000 2.428 144 E HA 0.166 4.516 4.350 0.001 0.000 0.307 144 E C -1.408 175.298 176.600 0.175 0.000 0.902 144 E CA -0.929 55.579 56.400 0.180 0.000 0.799 144 E CB -0.019 29.799 29.700 0.197 0.000 1.351 144 E HN 0.060 nan 8.360 nan 0.000 0.392 145 Y N 2.556 122.934 120.300 0.130 0.000 2.914 145 Y HA -0.264 4.287 4.550 0.001 0.000 0.381 145 Y C 1.211 177.171 175.900 0.099 0.000 1.223 145 Y CA 1.128 59.290 58.100 0.104 0.000 1.612 145 Y CB 0.070 38.575 38.460 0.075 0.000 1.092 145 Y HN 0.709 nan 8.280 nan 0.000 0.549 146 N N 3.868 122.695 118.700 0.212 0.000 2.451 146 N HA -0.057 4.684 4.740 0.001 0.000 0.264 146 N C -0.529 175.057 175.510 0.126 0.000 1.167 146 N CA -0.498 52.647 53.050 0.159 0.000 0.898 146 N CB -0.167 38.400 38.487 0.134 0.000 1.176 146 N HN 0.641 nan 8.380 nan 0.000 0.507 147 N N 1.178 119.979 118.700 0.169 0.000 2.276 147 N HA -0.085 4.656 4.740 0.001 0.000 0.279 147 N C -0.299 175.249 175.510 0.065 0.000 1.379 147 N CA 0.454 53.570 53.050 0.109 0.000 0.886 147 N CB 0.271 38.814 38.487 0.094 0.000 1.199 147 N HN 0.067 nan 8.380 nan 0.000 0.493 148 V N -1.979 117.944 119.914 0.016 0.000 3.242 148 V HA 0.482 4.603 4.120 0.001 0.000 0.298 148 V C -0.071 175.959 176.094 -0.106 0.000 1.352 148 V CA -1.269 61.028 62.300 -0.005 0.000 1.052 148 V CB 1.367 33.187 31.823 -0.006 0.000 1.101 148 V HN 0.540 nan 8.190 nan 0.000 0.446 149 S N 1.895 117.500 115.700 -0.158 0.000 2.519 149 S HA 0.302 4.772 4.470 0.001 0.000 0.320 149 S C 0.355 174.706 174.600 -0.415 0.000 1.179 149 S CA -0.297 57.762 58.200 -0.236 0.000 1.173 149 S CB -0.845 62.277 63.200 -0.130 0.000 1.224 149 S HN 0.710 nan 8.310 nan 0.000 0.542 150 R N 3.809 124.134 120.500 -0.292 0.000 2.502 150 R HA 0.147 4.488 4.340 0.001 0.000 0.292 150 R C 0.526 176.632 176.300 -0.325 0.000 0.998 150 R CA 0.310 56.207 56.100 -0.338 0.000 1.056 150 R CB 0.076 30.207 30.300 -0.280 0.000 0.939 150 R HN 0.624 nan 8.270 nan 0.000 0.411 151 Q N 4.789 124.369 119.800 -0.367 0.000 2.221 151 Q HA 0.244 4.585 4.340 0.001 0.000 0.242 151 Q C -1.578 174.306 176.000 -0.192 0.000 0.940 151 Q CA -2.097 53.553 55.803 -0.256 0.000 0.896 151 Q CB 0.356 28.954 28.738 -0.233 0.000 1.226 151 Q HN 0.283 nan 8.270 nan 0.000 0.463 152 P HA -0.249 nan 4.420 nan 0.000 0.217 152 P C 0.558 177.795 177.300 -0.105 0.000 1.162 152 P CA 1.772 64.815 63.100 -0.094 0.000 0.901 152 P CB 0.392 32.056 31.700 -0.061 0.000 0.793 153 E N -1.230 118.912 120.200 -0.096 0.000 2.051 153 E HA -0.127 4.223 4.350 0.001 0.000 0.192 153 E C 2.025 178.555 176.600 -0.116 0.000 0.991 153 E CA 1.721 58.073 56.400 -0.080 0.000 0.799 153 E CB -1.598 28.078 29.700 -0.041 0.000 0.748 153 E HN 0.261 nan 8.360 nan 0.000 0.449 154 T N 0.625 115.027 114.554 -0.255 0.000 2.665 154 T HA -0.188 4.162 4.350 0.001 0.000 0.268 154 T C 2.027 176.480 174.700 -0.412 0.000 1.035 154 T CA 1.314 63.072 62.100 -0.570 0.000 1.151 154 T CB -0.581 67.788 68.868 -0.831 0.000 0.862 154 T HN 0.012 nan 8.240 nan 0.000 0.438 155 V N 1.346 121.097 119.914 -0.272 0.000 2.270 155 V HA -0.114 4.006 4.120 0.001 0.000 0.245 155 V C 2.813 178.884 176.094 -0.038 0.000 1.043 155 V CA 1.890 64.096 62.300 -0.157 0.000 1.014 155 V CB -1.215 30.529 31.823 -0.132 0.000 0.645 155 V HN 0.547 nan 8.190 nan 0.000 0.447 156 A N -0.370 122.432 122.820 -0.031 0.000 1.896 156 A HA -0.262 4.058 4.320 0.001 0.000 0.220 156 A C 2.338 180.010 177.584 0.147 0.000 1.206 156 A CA 2.890 54.939 52.037 0.021 0.000 0.647 156 A CB -1.143 17.832 19.000 -0.042 0.000 0.828 156 A HN 0.449 nan 8.150 nan 0.000 0.455 157 V N -0.358 119.666 119.914 0.183 0.000 2.295 157 V HA -0.356 3.764 4.120 0.001 0.000 0.246 157 V C 2.645 178.967 176.094 0.380 0.000 1.049 157 V CA 2.380 64.922 62.300 0.402 0.000 1.024 157 V CB -0.806 31.277 31.823 0.433 0.000 0.648 157 V HN 0.593 nan 8.190 nan 0.000 0.447 158 M N -0.289 119.467 119.600 0.261 0.000 2.082 158 M HA -0.273 4.208 4.480 0.001 0.000 0.258 158 M C 2.346 178.802 176.300 0.261 0.000 1.069 158 M CA 2.280 57.760 55.300 0.301 0.000 1.102 158 M CB -0.556 32.122 32.600 0.130 0.000 1.336 158 M HN 0.244 nan 8.290 nan 0.000 0.404 159 K N -0.406 120.114 120.400 0.201 0.000 2.002 159 K HA -0.250 4.070 4.320 0.001 0.000 0.209 159 K C 1.909 178.671 176.600 0.269 0.000 1.048 159 K CA 1.875 58.275 56.287 0.188 0.000 0.930 159 K CB -0.413 32.176 32.500 0.148 0.000 0.714 159 K HN 0.411 nan 8.250 nan 0.000 0.438 160 W N 1.563 122.942 121.300 0.132 0.000 2.321 160 W HA -0.227 4.434 4.660 0.001 0.000 0.306 160 W C 1.444 178.138 176.519 0.292 0.000 1.217 160 W CA 1.193 58.649 57.345 0.184 0.000 1.257 160 W CB -0.565 28.970 29.460 0.125 0.000 1.145 160 W HN 0.158 nan 8.180 nan 0.000 0.509 161 L N 0.975 122.257 121.223 0.098 0.000 2.456 161 L HA -0.115 4.225 4.340 0.001 0.000 0.224 161 L C 2.249 179.169 176.870 0.084 0.000 1.148 161 L CA 1.691 56.524 54.840 -0.012 0.000 0.825 161 L CB -0.638 41.457 42.059 0.060 0.000 0.937 161 L HN -0.048 nan 8.230 nan 0.000 0.450 162 K N -1.726 118.736 120.400 0.103 0.000 2.242 162 K HA -0.005 4.316 4.320 0.001 0.000 0.200 162 K C 1.998 178.613 176.600 0.024 0.000 1.050 162 K CA 1.150 57.471 56.287 0.056 0.000 0.981 162 K CB -0.059 32.490 32.500 0.081 0.000 0.795 162 K HN 0.409 nan 8.250 nan 0.000 0.477 163 T N -0.948 113.657 114.554 0.086 0.000 2.929 163 T HA -0.123 4.228 4.350 0.001 0.000 0.271 163 T C 0.587 175.243 174.700 -0.074 0.000 1.085 163 T CA 0.977 63.130 62.100 0.088 0.000 1.125 163 T CB 0.041 69.077 68.868 0.279 0.000 0.874 163 T HN 0.050 nan 8.240 nan 0.000 0.494 164 E N -0.691 119.302 120.200 -0.345 0.000 2.429 164 E HA 0.451 4.801 4.350 0.001 0.000 0.276 164 E C -1.179 174.957 176.600 -0.774 0.000 0.953 164 E CA -0.598 55.394 56.400 -0.680 0.000 0.787 164 E CB 2.003 31.000 29.700 -1.172 0.000 1.307 164 E HN -0.051 nan 8.360 nan 0.000 0.458 165 T N 2.497 116.659 114.554 -0.653 0.000 3.945 165 T HA 0.250 4.601 4.350 0.001 0.000 0.306 165 T C -0.499 173.878 174.700 -0.538 0.000 1.475 165 T CA -0.092 61.718 62.100 -0.483 0.000 1.177 165 T CB -0.990 67.663 68.868 -0.358 0.000 1.272 165 T HN 0.184 nan 8.240 nan 0.000 0.930 166 F N 0.951 120.690 119.950 -0.351 0.000 2.578 166 F HA 0.064 4.592 4.527 0.001 0.000 0.381 166 F C 1.554 177.138 175.800 -0.360 0.000 1.069 166 F CA -0.363 57.405 58.000 -0.386 0.000 1.231 166 F CB 0.558 39.293 39.000 -0.443 0.000 1.086 166 F HN 0.155 nan 8.300 nan 0.000 0.564 167 V N 3.469 123.257 119.914 -0.209 0.000 2.581 167 V HA 0.069 4.190 4.120 0.001 0.000 0.240 167 V C -0.201 175.751 176.094 -0.236 0.000 1.054 167 V CA 0.550 62.675 62.300 -0.292 0.000 1.076 167 V CB 0.327 31.870 31.823 -0.468 0.000 0.748 167 V HN 0.499 nan 8.190 nan 0.000 0.474 168 L N -0.751 120.319 121.223 -0.256 0.000 2.408 168 L HA 0.751 5.091 4.340 0.001 0.000 0.268 168 L C -0.588 175.910 176.870 -0.620 0.000 0.986 168 L CA 0.282 54.940 54.840 -0.303 0.000 0.820 168 L CB 1.872 43.788 42.059 -0.239 0.000 1.303 168 L HN 0.069 nan 8.230 nan 0.000 0.411 169 S N 3.143 118.605 115.700 -0.396 0.000 2.911 169 S HA 1.028 5.498 4.470 0.001 0.000 0.319 169 S C -1.582 172.958 174.600 -0.100 0.000 1.154 169 S CA 0.021 57.925 58.200 -0.492 0.000 0.857 169 S CB 1.681 64.678 63.200 -0.338 0.000 1.279 169 S HN 1.740 nan 8.310 nan 0.000 0.593 170 A N 2.369 125.146 122.820 -0.071 0.000 2.372 170 A HA 0.410 4.730 4.320 0.001 0.000 0.309 170 A C -1.418 176.213 177.584 0.079 0.000 1.013 170 A CA -0.617 51.446 52.037 0.043 0.000 0.978 170 A CB -0.541 18.467 19.000 0.014 0.000 1.174 170 A HN 1.023 nan 8.150 nan 0.000 0.357 171 N N 2.554 121.261 118.700 0.012 0.000 2.422 171 N HA 0.591 5.332 4.740 0.001 0.000 0.266 171 N C -0.491 174.969 175.510 -0.084 0.000 1.007 171 N CA -0.573 52.462 53.050 -0.026 0.000 0.941 171 N CB 0.943 39.402 38.487 -0.048 0.000 1.115 171 N HN 0.543 nan 8.380 nan 0.000 0.492 172 L N 2.456 123.584 121.223 -0.158 0.000 2.397 172 L HA 0.339 4.679 4.340 0.001 0.000 0.271 172 L C 0.408 177.065 176.870 -0.355 0.000 1.148 172 L CA -0.341 54.379 54.840 -0.201 0.000 0.825 172 L CB 0.305 42.253 42.059 -0.184 0.000 1.117 172 L HN 0.602 nan 8.230 nan 0.000 0.456 173 H N 0.911 119.919 119.070 -0.104 0.000 2.949 173 H HA 0.617 5.174 4.556 0.001 0.000 0.356 173 H C -0.443 174.861 175.328 -0.040 0.000 1.212 173 H CA -0.582 55.433 56.048 -0.056 0.000 1.136 173 H CB 2.493 32.249 29.762 -0.008 0.000 1.869 173 H HN 0.708 nan 8.280 nan 0.000 0.556 174 G N -1.724 107.172 108.800 0.159 0.000 2.612 174 G HA2 0.480 4.441 3.960 0.001 0.000 0.298 174 G HA3 0.480 4.441 3.960 0.001 0.000 0.298 174 G C 0.257 175.225 174.900 0.112 0.000 1.336 174 G CA -0.262 44.880 45.100 0.070 0.000 0.953 174 G HN 0.819 nan 8.290 nan 0.000 0.482 175 G N -1.408 107.440 108.800 0.080 0.000 2.485 175 G HA2 0.451 4.411 3.960 0.001 0.000 0.181 175 G HA3 0.451 4.411 3.960 0.001 0.000 0.181 175 G C 0.263 175.246 174.900 0.140 0.000 0.999 175 G CA 0.976 46.127 45.100 0.085 0.000 0.721 175 G HN 2.170 nan 8.290 nan 0.000 0.486 176 A N -1.074 121.838 122.820 0.153 0.000 2.581 176 A HA 0.875 5.195 4.320 0.001 0.000 0.290 176 A C -1.917 175.727 177.584 0.100 0.000 1.119 176 A CA -0.383 51.755 52.037 0.169 0.000 0.670 176 A CB 1.378 20.534 19.000 0.260 0.000 1.280 176 A HN 1.400 nan 8.150 nan 0.000 0.425 177 L N 0.932 122.209 121.223 0.090 0.000 2.470 177 L HA 0.708 5.048 4.340 0.001 0.000 0.253 177 L C -1.016 175.866 176.870 0.021 0.000 1.163 177 L CA -0.258 54.618 54.840 0.061 0.000 0.932 177 L CB 0.879 42.991 42.059 0.090 0.000 1.213 177 L HN 1.227 nan 8.230 nan 0.000 0.485 178 V N 2.444 122.291 119.914 -0.112 0.000 3.264 178 V HA 0.883 5.004 4.120 0.001 0.000 0.294 178 V C -1.457 174.453 176.094 -0.307 0.000 1.429 178 V CA -0.013 62.123 62.300 -0.272 0.000 1.053 178 V CB 2.451 33.829 31.823 -0.741 0.000 1.128 178 V HN 0.666 nan 8.190 nan 0.000 0.452 179 A N 2.667 125.310 122.820 -0.295 0.000 2.277 179 A HA 0.792 5.112 4.320 0.001 0.000 0.318 179 A C -0.216 177.237 177.584 -0.217 0.000 1.339 179 A CA -0.054 51.844 52.037 -0.232 0.000 0.875 179 A CB 1.036 19.950 19.000 -0.143 0.000 1.158 179 A HN 1.127 nan 8.150 nan 0.000 0.514 180 S N 2.142 117.724 115.700 -0.197 0.000 2.457 180 S HA 0.626 5.096 4.470 0.001 0.000 0.289 180 S C -0.404 174.177 174.600 -0.032 0.000 1.163 180 S CA -0.398 57.709 58.200 -0.154 0.000 1.078 180 S CB -0.039 63.114 63.200 -0.078 0.000 0.987 180 S HN 0.682 nan 8.310 nan 0.000 0.482 181 Y N 3.255 123.468 120.300 -0.144 0.000 2.568 181 Y HA 0.815 5.366 4.550 0.001 0.000 0.327 181 Y C -2.953 172.730 175.900 -0.362 0.000 1.163 181 Y CA -3.297 54.671 58.100 -0.219 0.000 1.219 181 Y CB -0.507 37.887 38.460 -0.110 0.000 1.308 181 Y HN 0.349 nan 8.280 nan 0.000 0.503 182 P HA 0.163 nan 4.420 nan 0.000 0.274 182 P C -1.129 175.831 177.300 -0.566 0.000 1.256 182 P CA -0.015 62.678 63.100 -0.679 0.000 0.795 182 P CB 0.478 31.483 31.700 -1.159 0.000 1.038 183 F N 0.052 119.838 119.950 -0.273 0.000 2.371 183 F HA 0.153 4.680 4.527 0.001 0.000 0.329 183 F C 1.619 177.340 175.800 -0.131 0.000 1.107 183 F CA 0.303 58.204 58.000 -0.166 0.000 1.137 183 F CB 0.395 39.380 39.000 -0.025 0.000 1.214 183 F HN 0.263 nan 8.300 nan 0.000 0.536 184 D N 0.070 120.563 120.400 0.155 0.000 2.348 184 D HA -0.014 4.626 4.640 0.001 0.000 0.211 184 D C 0.026 176.415 176.300 0.148 0.000 0.998 184 D CA 0.720 54.782 54.000 0.103 0.000 0.873 184 D CB -0.014 40.822 40.800 0.060 0.000 0.925 184 D HN 0.497 nan 8.370 nan 0.000 0.524 185 N N -0.830 117.887 118.700 0.028 0.000 2.405 185 N HA 0.551 5.292 4.740 0.001 0.000 0.285 185 N C -0.691 174.096 175.510 -1.205 0.000 1.262 185 N CA -0.633 52.256 53.050 -0.267 0.000 0.773 185 N CB 2.208 40.617 38.487 -0.130 0.000 1.490 185 N HN 0.032 nan 8.380 nan 0.000 0.486 186 G N 0.038 107.986 108.800 -1.421 0.000 2.721 186 G HA2 0.639 4.600 3.960 0.001 0.000 0.296 186 G HA3 0.639 4.600 3.960 0.001 0.000 0.296 186 G C -1.805 172.503 174.900 -0.986 0.000 1.383 186 G CA -0.281 43.836 45.100 -1.638 0.000 0.788 186 G HN 0.453 nan 8.290 nan 0.000 0.500 187 V N -0.229 119.293 119.914 -0.654 0.000 3.178 187 V HA 0.330 4.451 4.120 0.001 0.000 0.302 187 V C 1.005 176.978 176.094 -0.203 0.000 1.262 187 V CA -0.544 61.589 62.300 -0.280 0.000 1.030 187 V CB 1.900 33.665 31.823 -0.096 0.000 1.074 187 V HN 0.819 nan 8.190 nan 0.000 0.438 188 Q N 1.639 121.387 119.800 -0.087 0.000 2.197 188 Q HA -0.264 4.076 4.340 0.001 0.000 0.211 188 Q C 1.993 177.983 176.000 -0.016 0.000 0.993 188 Q CA 2.525 58.310 55.803 -0.029 0.000 0.883 188 Q CB -0.130 28.610 28.738 0.005 0.000 0.916 188 Q HN 0.968 nan 8.270 nan 0.000 0.418 189 A N -0.691 122.115 122.820 -0.024 0.000 2.024 189 A HA -0.126 4.195 4.320 0.001 0.000 0.220 189 A C 2.006 179.569 177.584 -0.035 0.000 1.164 189 A CA 1.898 53.933 52.037 -0.004 0.000 0.643 189 A CB -0.384 18.633 19.000 0.029 0.000 0.806 189 A HN 0.438 nan 8.150 nan 0.000 0.451 190 T N -1.418 113.064 114.554 -0.120 0.000 3.060 190 T HA 0.402 4.753 4.350 0.001 0.000 0.249 190 T C 1.035 175.680 174.700 -0.093 0.000 1.079 190 T CA 0.839 62.851 62.100 -0.147 0.000 1.013 190 T CB 0.344 69.017 68.868 -0.326 0.000 0.975 190 T HN 1.463 nan 8.240 nan 0.000 0.518 191 G N 1.287 110.057 108.800 -0.050 0.000 2.356 191 G HA2 -0.051 3.909 3.960 0.001 0.000 0.233 191 G HA3 -0.051 3.909 3.960 0.001 0.000 0.233 191 G C 0.776 175.718 174.900 0.070 0.000 1.105 191 G CA 0.042 45.195 45.100 0.087 0.000 0.861 191 G HN 0.525 nan 8.290 nan 0.000 0.493 192 A N -0.368 122.416 122.820 -0.061 0.000 2.067 192 A HA 0.263 4.584 4.320 0.001 0.000 0.219 192 A C 2.261 179.950 177.584 0.175 0.000 1.158 192 A CA 1.709 53.749 52.037 0.005 0.000 0.661 192 A CB -0.137 18.810 19.000 -0.088 0.000 0.801 192 A HN 0.740 nan 8.150 nan 0.000 0.452 193 L N -1.861 119.398 121.223 0.060 0.000 2.478 193 L HA -0.015 4.325 4.340 0.001 0.000 0.223 193 L C 1.151 177.866 176.870 -0.257 0.000 1.140 193 L CA 1.355 56.140 54.840 -0.092 0.000 0.842 193 L CB -1.628 40.328 42.059 -0.171 0.000 0.953 193 L HN 0.540 nan 8.230 nan 0.000 0.452 194 Y N -0.775 119.563 120.300 0.062 0.000 2.458 194 Y HA 0.123 4.674 4.550 0.001 0.000 0.256 194 Y C 1.225 177.177 175.900 0.086 0.000 1.159 194 Y CA -0.217 57.918 58.100 0.059 0.000 1.261 194 Y CB 0.310 38.799 38.460 0.048 0.000 1.119 194 Y HN 0.069 nan 8.280 nan 0.000 0.524 195 S N 1.200 117.035 115.700 0.226 0.000 3.783 195 S HA -0.224 4.246 4.470 0.001 0.000 0.360 195 S C -0.130 174.655 174.600 0.308 0.000 1.006 195 S CA 0.937 59.276 58.200 0.231 0.000 1.115 195 S CB -1.516 61.736 63.200 0.087 0.000 0.893 195 S HN 0.707 nan 8.310 nan 0.000 0.475 196 R N -1.345 119.368 120.500 0.354 0.000 2.536 196 R HA 0.667 5.007 4.340 0.001 0.000 0.269 196 R C -1.480 174.848 176.300 0.047 0.000 1.113 196 R CA -0.630 55.598 56.100 0.213 0.000 0.948 196 R CB 1.529 31.922 30.300 0.154 0.000 1.237 196 R HN 0.106 nan 8.270 nan 0.000 0.441 197 S N 5.121 120.799 115.700 -0.038 0.000 2.667 197 S HA 0.436 4.907 4.470 0.001 0.000 0.304 197 S C -0.486 174.143 174.600 0.047 0.000 1.135 197 S CA -0.753 57.344 58.200 -0.170 0.000 1.125 197 S CB 0.425 63.362 63.200 -0.438 0.000 0.996 197 S HN 0.521 nan 8.310 nan 0.000 0.474 198 L N 4.089 125.367 121.223 0.091 0.000 2.343 198 L HA 0.557 4.897 4.340 0.001 0.000 0.275 198 L C 0.919 177.954 176.870 0.276 0.000 1.056 198 L CA -0.814 54.113 54.840 0.146 0.000 0.804 198 L CB 1.788 43.915 42.059 0.114 0.000 1.203 198 L HN 0.604 nan 8.230 nan 0.000 0.440 199 T N -1.680 112.933 114.554 0.099 0.000 2.912 199 T HA 0.325 4.675 4.350 0.001 0.000 0.280 199 T C -2.019 172.815 174.700 0.223 0.000 0.989 199 T CA -1.786 60.377 62.100 0.105 0.000 0.995 199 T CB 1.503 70.145 68.868 -0.377 0.000 1.077 199 T HN 0.310 nan 8.240 nan 0.000 0.531 200 P HA 0.012 nan 4.420 nan 0.000 0.220 200 P C 0.146 177.550 177.300 0.174 0.000 1.148 200 P CA 0.957 64.156 63.100 0.166 0.000 0.803 200 P CB 0.088 31.802 31.700 0.023 0.000 0.782 201 D N -1.033 119.514 120.400 0.245 0.000 3.088 201 D HA 0.031 4.671 4.640 0.001 0.000 0.310 201 D C 0.318 176.764 176.300 0.243 0.000 1.351 201 D CA 0.006 54.146 54.000 0.233 0.000 0.921 201 D CB 0.145 41.120 40.800 0.291 0.000 1.045 201 D HN 0.114 nan 8.370 nan 0.000 0.504 202 D N 1.222 121.746 120.400 0.206 0.000 2.219 202 D HA -0.170 4.470 4.640 0.001 0.000 0.205 202 D C 1.681 178.059 176.300 0.131 0.000 0.970 202 D CA 1.090 55.215 54.000 0.209 0.000 0.851 202 D CB 0.503 41.418 40.800 0.191 0.000 0.943 202 D HN 0.181 nan 8.370 nan 0.000 0.488 203 D N 0.052 120.526 120.400 0.123 0.000 2.103 203 D HA -0.154 4.487 4.640 0.001 0.000 0.199 203 D C 2.204 178.563 176.300 0.098 0.000 0.978 203 D CA 0.747 54.806 54.000 0.098 0.000 0.829 203 D CB -1.006 39.853 40.800 0.098 0.000 0.981 203 D HN 0.268 nan 8.370 nan 0.000 0.464 204 V N -0.522 119.443 119.914 0.085 0.000 2.358 204 V HA -0.175 3.945 4.120 0.001 0.000 0.246 204 V C 2.265 178.399 176.094 0.068 0.000 1.047 204 V CA 1.353 63.679 62.300 0.044 0.000 1.035 204 V CB -0.712 31.117 31.823 0.010 0.000 0.658 204 V HN -0.019 nan 8.190 nan 0.000 0.452 205 F N 0.652 120.631 119.950 0.048 0.000 2.134 205 F HA -0.171 4.357 4.527 0.001 0.000 0.299 205 F C 2.643 178.214 175.800 -0.381 0.000 1.097 205 F CA 2.227 60.166 58.000 -0.100 0.000 1.264 205 F CB -0.681 38.212 39.000 -0.178 0.000 1.001 205 F HN 0.218 nan 8.300 nan 0.000 0.479 206 Q N -1.156 118.439 119.800 -0.343 0.000 2.020 206 Q HA -0.276 4.064 4.340 0.001 0.000 0.202 206 Q C 2.186 178.210 176.000 0.040 0.000 0.982 206 Q CA 2.060 57.611 55.803 -0.419 0.000 0.838 206 Q CB -0.796 27.837 28.738 -0.176 0.000 0.899 206 Q HN 0.548 nan 8.270 nan 0.000 0.423 207 Y N 1.486 121.799 120.300 0.021 0.000 2.151 207 Y HA -0.251 4.299 4.550 0.001 0.000 0.284 207 Y C 1.805 177.777 175.900 0.120 0.000 1.166 207 Y CA 1.392 59.544 58.100 0.088 0.000 1.163 207 Y CB -0.322 38.164 38.460 0.044 0.000 0.974 207 Y HN 0.031 nan 8.280 nan 0.000 0.511 208 L N -0.353 121.058 121.223 0.313 0.000 2.046 208 L HA -0.205 4.135 4.340 0.001 0.000 0.208 208 L C 2.804 179.853 176.870 0.299 0.000 1.077 208 L CA 1.176 56.200 54.840 0.306 0.000 0.747 208 L CB -1.094 41.175 42.059 0.350 0.000 0.896 208 L HN 0.393 nan 8.230 nan 0.000 0.432 209 A N -0.963 121.950 122.820 0.155 0.000 1.873 209 A HA -0.216 4.105 4.320 0.001 0.000 0.215 209 A C 2.125 179.727 177.584 0.030 0.000 1.186 209 A CA 1.237 53.320 52.037 0.076 0.000 0.616 209 A CB -0.752 18.233 19.000 -0.026 0.000 0.823 209 A HN 0.386 nan 8.150 nan 0.000 0.442 210 H N -0.267 118.814 119.070 0.018 0.000 2.387 210 H HA -0.084 4.473 4.556 0.001 0.000 0.299 210 H C 2.318 177.614 175.328 -0.054 0.000 1.090 210 H CA 1.819 57.852 56.048 -0.025 0.000 1.332 210 H CB -0.524 29.192 29.762 -0.077 0.000 1.386 210 H HN 0.452 nan 8.280 nan 0.000 0.516 211 T N 0.693 115.250 114.554 0.005 0.000 2.607 211 T HA -0.231 4.119 4.350 0.001 0.000 0.267 211 T C 1.863 176.620 174.700 0.094 0.000 1.049 211 T CA 1.736 63.807 62.100 -0.048 0.000 1.162 211 T CB -0.645 68.185 68.868 -0.063 0.000 0.863 211 T HN 0.359 nan 8.240 nan 0.000 0.424 212 Y N 1.726 122.098 120.300 0.121 0.000 2.114 212 Y HA -0.033 4.517 4.550 0.001 0.000 0.284 212 Y C 2.555 178.462 175.900 0.012 0.000 1.143 212 Y CA 1.138 59.289 58.100 0.085 0.000 1.135 212 Y CB -0.810 37.665 38.460 0.025 0.000 0.980 212 Y HN 0.181 nan 8.280 nan 0.000 0.499 213 A N -0.418 122.565 122.820 0.272 0.000 1.930 213 A HA -0.184 4.137 4.320 0.001 0.000 0.217 213 A C 2.446 180.065 177.584 0.058 0.000 1.175 213 A CA 2.045 54.179 52.037 0.163 0.000 0.627 213 A CB -1.430 17.629 19.000 0.098 0.000 0.815 213 A HN 0.608 nan 8.150 nan 0.000 0.443 214 S N -0.247 115.488 115.700 0.060 0.000 2.402 214 S HA -0.216 4.254 4.470 0.001 0.000 0.233 214 S C 1.742 176.324 174.600 -0.029 0.000 1.030 214 S CA 1.697 59.914 58.200 0.029 0.000 1.003 214 S CB -0.340 62.871 63.200 0.019 0.000 0.813 214 S HN 0.476 nan 8.310 nan 0.000 0.477 215 R N 1.543 121.992 120.500 -0.084 0.000 2.317 215 R HA 0.352 4.693 4.340 0.001 0.000 0.208 215 R C 0.007 176.204 176.300 -0.172 0.000 0.914 215 R CA 0.070 56.083 56.100 -0.145 0.000 1.060 215 R CB -0.130 30.041 30.300 -0.215 0.000 1.015 215 R HN 0.396 nan 8.270 nan 0.000 0.498 216 N N 0.211 118.841 118.700 -0.117 0.000 2.511 216 N HA 0.160 4.901 4.740 0.001 0.000 0.249 216 N C -2.217 173.272 175.510 -0.035 0.000 0.971 216 N CA -2.346 50.656 53.050 -0.081 0.000 0.938 216 N CB 1.712 40.200 38.487 0.001 0.000 1.131 216 N HN -0.188 nan 8.380 nan 0.000 0.505 217 P HA -0.144 nan 4.420 nan 0.000 0.218 217 P C 0.327 177.619 177.300 -0.013 0.000 1.154 217 P CA 1.763 64.841 63.100 -0.036 0.000 0.872 217 P CB 0.388 32.056 31.700 -0.054 0.000 0.790 218 N N -1.951 116.746 118.700 -0.004 0.000 2.336 218 N HA 0.042 4.783 4.740 0.001 0.000 0.177 218 N C 1.747 177.279 175.510 0.037 0.000 1.018 218 N CA 0.340 53.399 53.050 0.014 0.000 0.878 218 N CB -0.403 38.094 38.487 0.018 0.000 0.997 218 N HN 0.067 nan 8.380 nan 0.000 0.433 219 M N 1.405 121.035 119.600 0.050 0.000 2.279 219 M HA -0.113 4.368 4.480 0.001 0.000 0.264 219 M C 1.975 178.308 176.300 0.056 0.000 1.062 219 M CA 1.420 56.759 55.300 0.065 0.000 1.099 219 M CB 0.171 32.828 32.600 0.095 0.000 1.394 219 M HN -0.036 nan 8.290 nan 0.000 0.426 220 K N 0.083 120.509 120.400 0.044 0.000 2.228 220 K HA -0.108 4.212 4.320 0.001 0.000 0.202 220 K C 1.664 178.290 176.600 0.042 0.000 1.051 220 K CA 0.928 57.242 56.287 0.045 0.000 0.960 220 K CB 0.108 32.625 32.500 0.029 0.000 0.743 220 K HN 0.325 nan 8.250 nan 0.000 0.458 221 K N -0.381 120.038 120.400 0.032 0.000 2.103 221 K HA -0.128 4.192 4.320 0.001 0.000 0.207 221 K C 1.465 178.084 176.600 0.031 0.000 1.048 221 K CA 1.291 57.593 56.287 0.025 0.000 0.930 221 K CB -0.185 32.326 32.500 0.017 0.000 0.716 221 K HN 0.489 nan 8.250 nan 0.000 0.444 222 G N 1.226 110.053 108.800 0.045 0.000 2.779 222 G HA2 -0.276 3.685 3.960 0.001 0.000 0.230 222 G HA3 -0.276 3.685 3.960 0.001 0.000 0.230 222 G C -0.044 174.861 174.900 0.009 0.000 1.243 222 G CA 0.604 45.732 45.100 0.047 0.000 0.769 222 G HN 0.358 nan 8.290 nan 0.000 0.516 223 D N 1.271 121.672 120.400 0.001 0.000 2.500 223 D HA 0.473 5.113 4.640 0.001 0.000 0.219 223 D C 0.950 177.250 176.300 -0.001 0.000 1.137 223 D CA -0.086 53.906 54.000 -0.014 0.000 0.946 223 D CB 1.302 42.094 40.800 -0.012 0.000 1.022 223 D HN 0.403 nan 8.370 nan 0.000 0.518 224 E N 0.141 120.344 120.200 0.004 0.000 2.717 224 E HA 0.054 4.404 4.350 0.001 0.000 0.204 224 E C -0.192 176.425 176.600 0.029 0.000 0.911 224 E CA 0.238 56.650 56.400 0.020 0.000 1.370 224 E CB 0.557 30.279 29.700 0.037 0.000 1.315 224 E HN 0.273 nan 8.360 nan 0.000 0.643 225 c N 2.907 121.526 118.600 0.031 0.000 2.347 225 c HA 0.367 4.937 4.570 0.001 0.000 0.353 225 c C 1.597 175.715 174.090 0.047 0.000 1.273 225 c CA -0.532 55.827 56.329 0.050 0.000 1.861 225 c CB 0.663 43.215 42.510 0.070 0.000 2.420 225 c HN 0.314 nan 8.230 nan 0.000 0.542 226 K N 2.393 122.834 120.400 0.068 0.000 1.978 226 K HA -0.102 4.218 4.320 0.001 0.000 0.221 226 K C 1.304 177.958 176.600 0.090 0.000 1.036 226 K CA 1.695 58.026 56.287 0.073 0.000 0.996 226 K CB -0.193 32.361 32.500 0.091 0.000 0.755 226 K HN 0.588 nan 8.250 nan 0.000 0.445 227 N N 0.728 119.521 118.700 0.155 0.000 2.696 227 N HA -0.069 4.671 4.740 0.001 0.000 0.196 227 N C -0.510 175.085 175.510 0.141 0.000 1.220 227 N CA 0.855 53.995 53.050 0.151 0.000 0.940 227 N CB 0.071 38.690 38.487 0.220 0.000 0.999 227 N HN 0.040 nan 8.380 nan 0.000 0.447 228 K N -0.435 120.037 120.400 0.121 0.000 2.306 228 K HA 0.412 4.732 4.320 0.001 0.000 0.236 228 K C -0.328 176.289 176.600 0.030 0.000 1.013 228 K CA -0.810 55.544 56.287 0.111 0.000 0.857 228 K CB 1.434 34.022 32.500 0.147 0.000 1.214 228 K HN -0.050 nan 8.250 nan 0.000 0.449 229 M N 0.856 120.465 119.600 0.015 0.000 2.228 229 M HA 0.287 4.767 4.480 0.001 0.000 0.326 229 M C -0.949 175.087 176.300 -0.440 0.000 1.122 229 M CA 0.282 55.480 55.300 -0.170 0.000 1.161 229 M CB 0.600 33.120 32.600 -0.134 0.000 1.437 229 M HN 0.539 nan 8.290 nan 0.000 0.465 230 N N 1.244 119.558 118.700 -0.642 0.000 2.380 230 N HA 0.695 5.436 4.740 0.001 0.000 0.290 230 N C -1.868 173.018 175.510 -1.040 0.000 1.236 230 N CA -0.349 52.268 53.050 -0.723 0.000 0.780 230 N CB 1.559 39.894 38.487 -0.254 0.000 1.438 230 N HN 0.490 nan 8.380 nan 0.000 0.491 231 F N -0.180 119.703 119.950 -0.112 0.000 2.611 231 F HA 0.643 5.171 4.527 0.001 0.000 0.324 231 F C -2.130 173.640 175.800 -0.051 0.000 1.061 231 F CA -1.951 55.988 58.000 -0.103 0.000 0.954 231 F CB 1.682 40.575 39.000 -0.178 0.000 1.301 231 F HN 0.214 nan 8.300 nan 0.000 0.482 232 P HA 0.223 nan 4.420 nan 0.000 0.293 232 P C -0.596 176.781 177.300 0.128 0.000 1.313 232 P CA -0.166 62.998 63.100 0.108 0.000 0.787 232 P CB 1.313 33.070 31.700 0.095 0.000 0.910 233 N N 2.884 121.652 118.700 0.113 0.000 2.965 233 N HA -0.188 4.552 4.740 0.001 0.000 0.232 233 N C 0.988 176.551 175.510 0.087 0.000 0.913 233 N CA 1.739 54.869 53.050 0.133 0.000 0.981 233 N CB -1.920 36.718 38.487 0.251 0.000 1.077 233 N HN 0.843 nan 8.380 nan 0.000 0.589 234 G N -0.751 108.097 108.800 0.079 0.000 2.153 234 G HA2 -0.219 3.742 3.960 0.001 0.000 0.252 234 G HA3 -0.219 3.742 3.960 0.001 0.000 0.252 234 G C 0.091 174.933 174.900 -0.097 0.000 0.994 234 G CA 1.284 46.404 45.100 0.034 0.000 0.698 234 G HN 1.391 nan 8.290 nan 0.000 0.521 235 V N -3.250 116.591 119.914 -0.121 0.000 3.001 235 V HA 1.030 5.150 4.120 0.001 0.000 0.314 235 V C -0.187 175.815 176.094 -0.153 0.000 1.099 235 V CA 0.349 62.523 62.300 -0.209 0.000 0.989 235 V CB 2.250 33.832 31.823 -0.402 0.000 1.040 235 V HN 1.566 nan 8.190 nan 0.000 0.434 236 T N 1.383 115.840 114.554 -0.162 0.000 2.775 236 T HA 0.373 4.723 4.350 0.001 0.000 0.320 236 T C -1.184 173.262 174.700 -0.424 0.000 1.597 236 T CA -0.419 61.562 62.100 -0.198 0.000 1.022 236 T CB 1.682 70.290 68.868 -0.433 0.000 1.485 236 T HN 1.295 nan 8.240 nan 0.000 0.494 237 N N 0.269 118.668 118.700 -0.502 0.000 2.513 237 N HA 0.537 5.277 4.740 0.001 0.000 0.274 237 N C 1.543 176.870 175.510 -0.305 0.000 1.189 237 N CA 0.764 53.335 53.050 -0.797 0.000 0.975 237 N CB 1.005 39.215 38.487 -0.462 0.000 1.157 237 N HN 0.770 nan 8.380 nan 0.000 0.465 238 G N 0.639 109.290 108.800 -0.249 0.000 2.421 238 G HA2 -0.269 3.691 3.960 0.001 0.000 0.216 238 G HA3 -0.269 3.691 3.960 0.001 0.000 0.216 238 G C 1.165 176.144 174.900 0.131 0.000 1.171 238 G CA 0.689 45.791 45.100 0.004 0.000 0.775 238 G HN 0.718 nan 8.290 nan 0.000 0.543 239 Y N 1.487 121.762 120.300 -0.041 0.000 2.133 239 Y HA -0.106 4.444 4.550 0.001 0.000 0.287 239 Y C 3.209 179.143 175.900 0.056 0.000 1.134 239 Y CA 1.633 59.727 58.100 -0.010 0.000 1.133 239 Y CB -0.008 38.411 38.460 -0.068 0.000 0.987 239 Y HN 0.216 nan 8.280 nan 0.000 0.502 240 S N -0.550 115.238 115.700 0.146 0.000 2.488 240 S HA -0.219 4.251 4.470 0.001 0.000 0.246 240 S C 1.172 175.900 174.600 0.214 0.000 0.992 240 S CA 1.233 59.508 58.200 0.126 0.000 0.963 240 S CB -0.432 62.836 63.200 0.114 0.000 0.754 240 S HN 0.674 nan 8.310 nan 0.000 0.519 241 W N 0.010 121.312 121.300 0.004 0.000 2.846 241 W HA 0.352 5.012 4.660 0.001 0.000 0.273 241 W C 0.051 176.628 176.519 0.097 0.000 1.081 241 W CA -0.206 57.195 57.345 0.093 0.000 1.692 241 W CB 0.129 29.625 29.460 0.060 0.000 1.106 241 W HN 0.133 nan 8.180 nan 0.000 0.577 242 Y N 0.973 121.176 120.300 -0.160 0.000 2.215 242 Y HA 0.215 4.765 4.550 0.001 0.000 0.314 242 Y C -2.577 173.137 175.900 -0.310 0.000 1.246 242 Y CA -1.944 55.941 58.100 -0.357 0.000 1.321 242 Y CB 0.617 38.727 38.460 -0.582 0.000 1.293 242 Y HN -0.293 nan 8.280 nan 0.000 0.387 243 P HA -0.065 nan 4.420 nan 0.000 0.255 243 P C -0.991 176.427 177.300 0.196 0.000 1.173 243 P CA 0.575 63.716 63.100 0.067 0.000 0.780 243 P CB 0.328 31.958 31.700 -0.116 0.000 0.758 244 L N 4.290 125.550 121.223 0.063 0.000 2.298 244 L HA 0.323 4.663 4.340 0.001 0.000 0.284 244 L C -0.075 176.830 176.870 0.058 0.000 1.013 244 L CA -0.279 54.520 54.840 -0.067 0.000 0.824 244 L CB 1.190 43.161 42.059 -0.147 0.000 1.221 244 L HN 0.255 nan 8.230 nan 0.000 0.418 245 Q N 4.482 124.326 119.800 0.074 0.000 2.274 245 Q HA 0.498 4.838 4.340 0.001 0.000 0.256 245 Q C 0.572 176.666 176.000 0.157 0.000 0.927 245 Q CA 0.240 56.131 55.803 0.145 0.000 0.939 245 Q CB 0.929 29.753 28.738 0.144 0.000 1.201 245 Q HN 1.016 nan 8.270 nan 0.000 0.426 246 G N 2.967 111.901 108.800 0.224 0.000 2.324 246 G HA2 -0.201 3.760 3.960 0.001 0.000 0.292 246 G HA3 -0.201 3.760 3.960 0.001 0.000 0.292 246 G C 0.002 175.051 174.900 0.248 0.000 1.079 246 G CA 0.008 45.255 45.100 0.245 0.000 1.026 246 G HN 0.847 nan 8.290 nan 0.000 0.506 247 G N -1.024 107.896 108.800 0.200 0.000 2.417 247 G HA2 0.613 4.573 3.960 0.001 0.000 0.334 247 G HA3 0.613 4.573 3.960 0.001 0.000 0.334 247 G C 0.980 175.837 174.900 -0.072 0.000 1.150 247 G CA -0.008 45.150 45.100 0.096 0.000 0.923 247 G HN 0.368 nan 8.290 nan 0.000 0.485 248 M N 0.383 119.763 119.600 -0.365 0.000 2.108 248 M HA -0.164 4.317 4.480 0.001 0.000 0.261 248 M C 2.573 178.752 176.300 -0.202 0.000 1.066 248 M CA 1.653 56.525 55.300 -0.713 0.000 1.107 248 M CB -0.114 32.093 32.600 -0.655 0.000 1.356 248 M HN 0.828 nan 8.290 nan 0.000 0.406 249 Q N 0.245 120.000 119.800 -0.075 0.000 2.045 249 Q HA -0.255 4.086 4.340 0.001 0.000 0.206 249 Q C 1.439 177.488 176.000 0.082 0.000 0.991 249 Q CA 2.221 58.023 55.803 -0.002 0.000 0.851 249 Q CB -0.086 28.639 28.738 -0.023 0.000 0.911 249 Q HN 0.532 nan 8.270 nan 0.000 0.418 250 D N -0.840 119.656 120.400 0.161 0.000 2.144 250 D HA -0.167 4.474 4.640 0.001 0.000 0.199 250 D C 1.603 178.128 176.300 0.376 0.000 0.984 250 D CA 0.902 55.098 54.000 0.326 0.000 0.834 250 D CB -0.257 40.800 40.800 0.429 0.000 0.955 250 D HN 0.314 nan 8.370 nan 0.000 0.465 251 Y N 2.263 122.697 120.300 0.224 0.000 2.060 251 Y HA -0.266 4.284 4.550 0.001 0.000 0.276 251 Y C 1.986 178.050 175.900 0.274 0.000 1.127 251 Y CA 1.896 60.211 58.100 0.359 0.000 1.104 251 Y CB -0.736 37.807 38.460 0.138 0.000 0.983 251 Y HN -0.121 nan 8.280 nan 0.000 0.483 252 N N -1.198 117.598 118.700 0.160 0.000 2.144 252 N HA -0.308 4.432 4.740 0.001 0.000 0.195 252 N C 1.579 177.153 175.510 0.107 0.000 1.006 252 N CA 2.030 55.114 53.050 0.057 0.000 0.880 252 N CB -0.634 37.888 38.487 0.059 0.000 1.018 252 N HN 0.543 nan 8.380 nan 0.000 0.443 253 Y N 0.059 120.384 120.300 0.042 0.000 2.448 253 Y HA 0.152 4.702 4.550 0.001 0.000 0.289 253 Y C 1.700 177.643 175.900 0.071 0.000 1.114 253 Y CA 0.670 58.815 58.100 0.075 0.000 1.235 253 Y CB 0.183 38.662 38.460 0.032 0.000 1.045 253 Y HN 0.011 nan 8.280 nan 0.000 0.554 254 I N -1.766 118.770 120.570 -0.056 0.000 2.385 254 I HA -0.179 3.992 4.170 0.001 0.000 0.244 254 I C 1.578 177.408 176.117 -0.479 0.000 1.089 254 I CA 1.162 62.216 61.300 -0.411 0.000 1.410 254 I CB -0.874 36.622 38.000 -0.839 0.000 1.117 254 I HN 0.352 nan 8.210 nan 0.000 0.429 255 W N 0.092 121.236 121.300 -0.261 0.000 3.058 255 W HA 0.319 4.980 4.660 0.001 0.000 0.306 255 W C 1.737 178.040 176.519 -0.361 0.000 1.188 255 W CA 0.445 57.589 57.345 -0.335 0.000 1.651 255 W CB 0.050 29.224 29.460 -0.477 0.000 1.051 255 W HN 0.058 nan 8.180 nan 0.000 0.592 256 A N -0.294 122.420 122.820 -0.177 0.000 2.390 256 A HA 0.176 4.496 4.320 0.001 0.000 0.232 256 A C 1.235 178.695 177.584 -0.205 0.000 1.233 256 A CA 0.276 52.213 52.037 -0.167 0.000 0.907 256 A CB -0.131 18.780 19.000 -0.147 0.000 0.967 256 A HN 0.194 nan 8.150 nan 0.000 0.512 257 Q N -1.967 117.643 119.800 -0.316 0.000 2.348 257 Q HA -0.238 4.103 4.340 0.001 0.000 0.221 257 Q C 0.193 175.973 176.000 -0.367 0.000 0.735 257 Q CA 0.948 56.326 55.803 -0.708 0.000 1.351 257 Q CB -2.330 25.951 28.738 -0.761 0.000 1.640 257 Q HN 1.149 nan 8.270 nan 0.000 0.667 258 C N -1.591 117.686 119.300 -0.039 0.000 2.562 258 C HA 0.838 5.298 4.460 0.001 0.000 0.332 258 C C -0.121 175.152 174.990 0.472 0.000 1.201 258 C CA -1.209 57.903 59.018 0.157 0.000 1.803 258 C CB 0.948 28.694 27.740 0.009 0.000 2.328 258 C HN 0.153 nan 8.230 nan 0.000 0.500 259 F N 2.033 122.044 119.950 0.102 0.000 2.413 259 F HA 0.531 5.058 4.527 0.001 0.000 0.359 259 F C 0.693 176.610 175.800 0.195 0.000 1.122 259 F CA 0.062 58.188 58.000 0.211 0.000 1.160 259 F CB 0.292 39.211 39.000 -0.134 0.000 1.146 259 F HN 0.740 nan 8.300 nan 0.000 0.514 260 E N 4.160 124.603 120.200 0.405 0.000 2.212 260 E HA 0.687 5.037 4.350 0.001 0.000 0.268 260 E C -0.827 175.924 176.600 0.251 0.000 0.902 260 E CA -0.762 55.773 56.400 0.227 0.000 0.779 260 E CB 2.191 31.936 29.700 0.075 0.000 1.172 260 E HN 0.645 nan 8.360 nan 0.000 0.409 261 I N -1.141 119.551 120.570 0.203 0.000 3.145 261 I HA 0.605 4.775 4.170 0.001 0.000 0.313 261 I C -0.860 175.266 176.117 0.016 0.000 1.122 261 I CA -0.718 60.659 61.300 0.129 0.000 0.987 261 I CB 2.512 40.641 38.000 0.216 0.000 1.236 261 I HN 0.237 nan 8.210 nan 0.000 0.453 262 T N 4.330 118.872 114.554 -0.020 0.000 2.771 262 T HA 0.556 4.907 4.350 0.001 0.000 0.281 262 T C -0.294 174.342 174.700 -0.107 0.000 0.982 262 T CA -0.381 61.709 62.100 -0.017 0.000 0.978 262 T CB 1.061 69.944 68.868 0.024 0.000 0.930 262 T HN 0.360 nan 8.240 nan 0.000 0.447 263 L N 3.345 124.475 121.223 -0.155 0.000 2.265 263 L HA 0.389 4.730 4.340 0.001 0.000 0.289 263 L C 0.440 177.233 176.870 -0.129 0.000 1.033 263 L CA -0.724 53.940 54.840 -0.294 0.000 0.814 263 L CB 0.882 42.595 42.059 -0.577 0.000 1.203 263 L HN 0.485 nan 8.230 nan 0.000 0.423 264 E N 5.236 125.371 120.200 -0.108 0.000 1.986 264 E HA 0.175 4.525 4.350 0.001 0.000 0.264 264 E C 0.633 177.217 176.600 -0.026 0.000 1.023 264 E CA -0.108 56.285 56.400 -0.012 0.000 0.834 264 E CB 1.258 30.947 29.700 -0.018 0.000 1.111 264 E HN 0.619 nan 8.360 nan 0.000 0.417 265 L N 0.981 122.186 121.223 -0.030 0.000 2.558 265 L HA 0.040 4.380 4.340 0.001 0.000 0.225 265 L C 0.829 177.704 176.870 0.009 0.000 1.128 265 L CA 0.270 55.102 54.840 -0.014 0.000 0.868 265 L CB -0.024 42.003 42.059 -0.054 0.000 1.006 265 L HN 0.215 nan 8.230 nan 0.000 0.454 266 S N -3.373 112.324 115.700 -0.005 0.000 2.533 266 S HA 0.245 4.716 4.470 0.001 0.000 0.271 266 S C 0.366 175.005 174.600 0.066 0.000 1.143 266 S CA -0.958 57.264 58.200 0.037 0.000 0.891 266 S CB 1.430 64.511 63.200 -0.197 0.000 1.105 266 S HN 0.034 nan 8.310 nan 0.000 0.468 267 c N 1.085 119.749 118.600 0.106 0.000 2.473 267 c HA 0.088 4.659 4.570 0.001 0.000 0.279 267 c C 1.976 176.058 174.090 -0.015 0.000 1.250 267 c CA 0.411 56.776 56.329 0.060 0.000 1.713 267 c CB -0.991 41.555 42.510 0.061 0.000 2.066 267 c HN 0.945 nan 8.230 nan 0.000 0.474 268 c N 3.429 122.028 118.600 -0.003 0.000 2.520 268 c HA 0.169 4.739 4.570 0.001 0.000 0.369 268 c C 1.794 175.875 174.090 -0.015 0.000 1.244 268 c CA -0.432 55.854 56.329 -0.071 0.000 1.677 268 c CB -1.328 41.191 42.510 0.015 0.000 2.324 268 c HN 0.596 nan 8.230 nan 0.000 0.557 269 K N 3.436 123.805 120.400 -0.052 0.000 2.160 269 K HA -0.185 4.135 4.320 0.001 0.000 0.206 269 K C 0.406 177.054 176.600 0.080 0.000 1.047 269 K CA 1.697 57.989 56.287 0.009 0.000 0.930 269 K CB 0.027 32.530 32.500 0.006 0.000 0.720 269 K HN 0.868 nan 8.250 nan 0.000 0.450 270 Y N 1.312 121.611 120.300 -0.003 0.000 2.490 270 Y HA 0.182 4.732 4.550 0.001 0.000 0.346 270 Y C -2.507 173.467 175.900 0.122 0.000 1.023 270 Y CA -2.810 55.318 58.100 0.047 0.000 1.142 270 Y CB 0.967 39.432 38.460 0.009 0.000 1.126 270 Y HN -0.058 nan 8.280 nan 0.000 0.647 271 P HA 0.014 nan 4.420 nan 0.000 0.270 271 P C -0.616 176.941 177.300 0.428 0.000 1.227 271 P CA 0.097 63.428 63.100 0.384 0.000 0.788 271 P CB 1.046 33.039 31.700 0.489 0.000 0.926 272 R N 0.820 121.485 120.500 0.276 0.000 2.594 272 R HA 0.060 4.400 4.340 0.001 0.000 0.272 272 R C 1.777 178.175 176.300 0.164 0.000 1.074 272 R CA -0.186 56.042 56.100 0.214 0.000 1.105 272 R CB 0.192 30.562 30.300 0.116 0.000 1.008 272 R HN 0.523 nan 8.270 nan 0.000 0.472 273 E N 2.123 122.369 120.200 0.076 0.000 2.114 273 E HA -0.274 4.077 4.350 0.001 0.000 0.199 273 E C 1.090 177.671 176.600 -0.032 0.000 1.008 273 E CA 1.715 58.052 56.400 -0.105 0.000 0.810 273 E CB 0.058 29.706 29.700 -0.087 0.000 0.739 273 E HN 0.599 nan 8.360 nan 0.000 0.456 274 E N 0.532 120.732 120.200 0.000 0.000 2.393 274 E HA -0.198 4.152 4.350 0.001 0.000 0.201 274 E C 1.408 177.977 176.600 -0.051 0.000 1.025 274 E CA 0.755 57.143 56.400 -0.020 0.000 0.856 274 E CB -0.130 29.564 29.700 -0.011 0.000 0.771 274 E HN 0.267 nan 8.360 nan 0.000 0.526 275 K N 0.220 120.612 120.400 -0.012 0.000 2.367 275 K HA 0.130 4.450 4.320 0.001 0.000 0.194 275 K C 1.909 178.487 176.600 -0.037 0.000 1.027 275 K CA -0.100 56.137 56.287 -0.083 0.000 1.075 275 K CB 0.287 32.760 32.500 -0.046 0.000 0.845 275 K HN 0.050 nan 8.250 nan 0.000 0.529 276 L N 1.224 122.506 121.223 0.099 0.000 2.012 276 L HA -0.146 4.195 4.340 0.001 0.000 0.210 276 L C -0.846 175.951 176.870 -0.121 0.000 1.073 276 L CA 1.562 56.520 54.840 0.197 0.000 0.748 276 L CB -1.320 40.882 42.059 0.239 0.000 0.891 276 L HN 0.021 nan 8.230 nan 0.000 0.431 277 P HA -0.242 nan 4.420 nan 0.000 0.216 277 P C 1.954 179.032 177.300 -0.370 0.000 1.154 277 P CA 1.879 64.430 63.100 -0.915 0.000 0.865 277 P CB 0.026 31.291 31.700 -0.726 0.000 0.789 278 S N -2.565 112.959 115.700 -0.294 0.000 2.402 278 S HA -0.112 4.358 4.470 0.001 0.000 0.229 278 S C 1.680 176.153 174.600 -0.213 0.000 1.021 278 S CA 0.864 58.897 58.200 -0.278 0.000 0.974 278 S CB -0.885 62.090 63.200 -0.375 0.000 0.800 278 S HN -0.096 nan 8.310 nan 0.000 0.484 279 F N 1.162 121.074 119.950 -0.064 0.000 2.113 279 F HA 0.041 4.568 4.527 0.001 0.000 0.297 279 F C 2.149 177.948 175.800 -0.003 0.000 1.103 279 F CA 0.732 58.724 58.000 -0.013 0.000 1.248 279 F CB -1.034 37.992 39.000 0.044 0.000 0.999 279 F HN 0.423 nan 8.300 nan 0.000 0.475 280 W N 1.303 122.645 121.300 0.070 0.000 2.333 280 W HA -0.347 4.313 4.660 0.001 0.000 0.316 280 W C 2.162 178.652 176.519 -0.049 0.000 1.215 280 W CA 1.960 59.312 57.345 0.013 0.000 1.278 280 W CB -0.806 28.667 29.460 0.021 0.000 1.154 280 W HN 0.092 nan 8.180 nan 0.000 0.486 281 N N 0.941 119.490 118.700 -0.252 0.000 2.061 281 N HA -0.225 4.515 4.740 0.001 0.000 0.193 281 N C 1.251 176.561 175.510 -0.332 0.000 1.030 281 N CA 2.056 54.898 53.050 -0.347 0.000 0.856 281 N CB -0.867 37.506 38.487 -0.190 0.000 1.023 281 N HN 0.085 nan 8.380 nan 0.000 0.424 282 N N -0.244 118.330 118.700 -0.210 0.000 2.515 282 N HA 0.016 4.757 4.740 0.001 0.000 0.191 282 N C 0.005 175.406 175.510 -0.182 0.000 1.182 282 N CA 0.392 53.344 53.050 -0.163 0.000 0.879 282 N CB 0.038 38.479 38.487 -0.076 0.000 0.984 282 N HN 0.423 nan 8.380 nan 0.000 0.453 283 N N -0.161 118.362 118.700 -0.295 0.000 2.380 283 N HA 0.055 4.796 4.740 0.001 0.000 0.227 283 N C 1.307 176.499 175.510 -0.530 0.000 1.139 283 N CA -0.221 52.644 53.050 -0.310 0.000 0.843 283 N CB 0.619 39.043 38.487 -0.104 0.000 1.327 283 N HN -0.030 nan 8.380 nan 0.000 0.470 284 K N 1.508 121.367 120.400 -0.901 0.000 1.987 284 K HA -0.307 4.014 4.320 0.001 0.000 0.232 284 K C 1.801 178.055 176.600 -0.576 0.000 1.034 284 K CA 2.371 57.991 56.287 -1.112 0.000 1.013 284 K CB -0.414 31.373 32.500 -1.187 0.000 0.736 284 K HN 0.180 nan 8.250 nan 0.000 0.446 285 A N 0.063 122.625 122.820 -0.430 0.000 1.997 285 A HA -0.211 4.109 4.320 0.001 0.000 0.221 285 A C 2.199 179.618 177.584 -0.275 0.000 1.172 285 A CA 2.420 54.297 52.037 -0.267 0.000 0.645 285 A CB -0.649 18.227 19.000 -0.207 0.000 0.813 285 A HN 0.464 nan 8.150 nan 0.000 0.454 286 S N -0.446 114.994 115.700 -0.434 0.000 2.371 286 S HA -0.036 4.434 4.470 0.001 0.000 0.224 286 S C 1.819 176.179 174.600 -0.400 0.000 1.029 286 S CA 1.092 58.876 58.200 -0.693 0.000 0.978 286 S CB -0.258 62.052 63.200 -1.484 0.000 0.833 286 S HN 0.437 nan 8.310 nan 0.000 0.466 287 L N 1.809 122.930 121.223 -0.170 0.000 1.989 287 L HA -0.088 4.253 4.340 0.001 0.000 0.211 287 L C 2.273 179.287 176.870 0.241 0.000 1.071 287 L CA 1.577 56.546 54.840 0.216 0.000 0.749 287 L CB -1.600 40.506 42.059 0.078 0.000 0.890 287 L HN 0.295 nan 8.230 nan 0.000 0.431 288 I N -0.070 120.536 120.570 0.059 0.000 2.127 288 I HA -0.249 3.921 4.170 0.001 0.000 0.241 288 I C 2.547 178.670 176.117 0.011 0.000 1.075 288 I CA 1.226 62.553 61.300 0.044 0.000 1.334 288 I CB -1.230 36.796 38.000 0.043 0.000 1.040 288 I HN 0.336 nan 8.210 nan 0.000 0.405 289 E N -0.219 119.985 120.200 0.006 0.000 2.204 289 E HA -0.241 4.109 4.350 0.001 0.000 0.195 289 E C 2.095 178.739 176.600 0.073 0.000 0.990 289 E CA 1.045 57.453 56.400 0.014 0.000 0.821 289 E CB -0.269 29.424 29.700 -0.012 0.000 0.750 289 E HN 0.571 nan 8.360 nan 0.000 0.477 290 Y N 0.707 121.051 120.300 0.073 0.000 2.176 290 Y HA -0.079 4.471 4.550 0.001 0.000 0.291 290 Y C 2.258 178.218 175.900 0.100 0.000 1.122 290 Y CA 1.098 59.317 58.100 0.198 0.000 1.128 290 Y CB -0.378 38.359 38.460 0.462 0.000 1.005 290 Y HN -0.102 nan 8.280 nan 0.000 0.509 291 I N 0.608 121.127 120.570 -0.085 0.000 2.087 291 I HA -0.438 3.732 4.170 0.001 0.000 0.240 291 I C 2.462 178.303 176.117 -0.460 0.000 1.054 291 I CA 2.168 62.995 61.300 -0.789 0.000 1.311 291 I CB -0.453 37.081 38.000 -0.776 0.000 1.024 291 I HN 0.174 nan 8.210 nan 0.000 0.402 292 K N 0.366 120.594 120.400 -0.288 0.000 2.293 292 K HA -0.256 4.064 4.320 0.001 0.000 0.204 292 K C 1.892 178.427 176.600 -0.108 0.000 1.045 292 K CA 1.307 57.463 56.287 -0.218 0.000 0.933 292 K CB 0.066 32.443 32.500 -0.205 0.000 0.736 292 K HN 0.308 nan 8.250 nan 0.000 0.463 293 Q N -0.165 119.543 119.800 -0.154 0.000 2.472 293 Q HA -0.034 4.307 4.340 0.001 0.000 0.208 293 Q C 1.671 177.555 176.000 -0.194 0.000 0.958 293 Q CA 0.392 56.129 55.803 -0.110 0.000 0.932 293 Q CB 0.127 28.785 28.738 -0.133 0.000 1.007 293 Q HN 0.167 nan 8.270 nan 0.000 0.508 294 V N 1.388 121.128 119.914 -0.291 0.000 3.330 294 V HA -0.172 3.949 4.120 0.001 0.000 0.273 294 V C 0.730 176.518 176.094 -0.509 0.000 1.179 294 V CA 1.250 63.326 62.300 -0.374 0.000 1.174 294 V CB -0.487 31.133 31.823 -0.339 0.000 0.794 294 V HN 0.376 nan 8.190 nan 0.000 0.527 295 H N -0.732 118.300 119.070 -0.063 0.000 2.469 295 H HA 0.359 4.915 4.556 0.001 0.000 0.286 295 H C 0.275 175.578 175.328 -0.042 0.000 1.106 295 H CA -0.316 55.719 56.048 -0.021 0.000 1.055 295 H CB 0.086 29.873 29.762 0.043 0.000 1.618 295 H HN 0.339 nan 8.280 nan 0.000 0.559 296 L N -0.426 120.764 121.223 -0.054 0.000 2.399 296 L HA 0.380 4.720 4.340 0.001 0.000 0.266 296 L C 1.412 178.216 176.870 -0.110 0.000 1.114 296 L CA 0.514 55.295 54.840 -0.098 0.000 0.804 296 L CB 0.952 42.887 42.059 -0.207 0.000 1.146 296 L HN 0.453 nan 8.230 nan 0.000 0.451 297 G N 1.257 109.992 108.800 -0.108 0.000 2.550 297 G HA2 -0.193 3.768 3.960 0.001 0.000 0.277 297 G HA3 -0.193 3.768 3.960 0.001 0.000 0.277 297 G C -0.420 174.433 174.900 -0.078 0.000 1.190 297 G CA -0.093 44.931 45.100 -0.126 0.000 0.971 297 G HN 1.025 nan 8.290 nan 0.000 0.559 298 V N -1.841 118.015 119.914 -0.097 0.000 3.046 298 V HA 1.021 5.141 4.120 0.001 0.000 0.316 298 V C -0.188 175.775 176.094 -0.218 0.000 1.104 298 V CA 0.161 62.405 62.300 -0.092 0.000 1.006 298 V CB 1.654 33.464 31.823 -0.022 0.000 1.058 298 V HN 1.719 nan 8.190 nan 0.000 0.440 299 K N 0.632 120.807 120.400 -0.375 0.000 2.548 299 K HA 0.987 5.307 4.320 0.001 0.000 0.282 299 K C -0.324 175.780 176.600 -0.826 0.000 1.006 299 K CA -0.334 55.472 56.287 -0.801 0.000 0.892 299 K CB 1.909 34.080 32.500 -0.549 0.000 1.499 299 K HN 1.937 nan 8.250 nan 0.000 0.433 300 G N 0.071 108.263 108.800 -1.013 0.000 2.343 300 G HA2 0.239 4.199 3.960 0.001 0.000 0.289 300 G HA3 0.239 4.199 3.960 0.001 0.000 0.289 300 G C -2.131 172.591 174.900 -0.298 0.000 1.295 300 G CA -0.694 44.141 45.100 -0.441 0.000 0.869 300 G HN 0.856 nan 8.290 nan 0.000 0.522 301 Q N -1.521 118.204 119.800 -0.124 0.000 2.528 301 Q HA 0.803 5.144 4.340 0.001 0.000 0.289 301 Q C -1.467 174.278 176.000 -0.425 0.000 1.091 301 Q CA -1.176 54.492 55.803 -0.226 0.000 0.797 301 Q CB 2.929 31.456 28.738 -0.351 0.000 1.466 301 Q HN 0.594 nan 8.270 nan 0.000 0.436 302 V N 1.933 121.538 119.914 -0.515 0.000 2.444 302 V HA 0.538 4.658 4.120 0.001 0.000 0.294 302 V C -1.279 174.492 176.094 -0.539 0.000 1.022 302 V CA -0.486 61.521 62.300 -0.487 0.000 0.850 302 V CB 0.556 32.221 31.823 -0.264 0.000 0.992 302 V HN 0.613 nan 8.190 nan 0.000 0.426 303 F N 1.966 121.868 119.950 -0.080 0.000 2.579 303 F HA 0.704 5.231 4.527 0.001 0.000 0.324 303 F C 0.304 176.014 175.800 -0.150 0.000 1.058 303 F CA -1.477 56.472 58.000 -0.085 0.000 0.944 303 F CB 0.804 39.768 39.000 -0.059 0.000 1.245 303 F HN 0.576 nan 8.300 nan 0.000 0.477 304 D N -0.419 120.038 120.400 0.095 0.000 2.447 304 D HA 0.085 4.726 4.640 0.001 0.000 0.265 304 D C 0.739 177.018 176.300 -0.035 0.000 1.250 304 D CA -0.427 53.551 54.000 -0.038 0.000 1.046 304 D CB 0.390 41.204 40.800 0.024 0.000 1.095 304 D HN 0.404 nan 8.370 nan 0.000 0.555 305 Q N -0.689 119.072 119.800 -0.065 0.000 2.439 305 Q HA -0.096 4.245 4.340 0.001 0.000 0.211 305 Q C 0.319 176.292 176.000 -0.044 0.000 0.978 305 Q CA 0.881 56.650 55.803 -0.058 0.000 0.897 305 Q CB -0.650 28.068 28.738 -0.032 0.000 0.956 305 Q HN 0.580 nan 8.270 nan 0.000 0.483 306 N N -0.292 118.393 118.700 -0.025 0.000 2.295 306 N HA 0.199 4.939 4.740 0.001 0.000 0.221 306 N C 0.273 175.744 175.510 -0.064 0.000 1.129 306 N CA 0.161 53.192 53.050 -0.033 0.000 0.836 306 N CB 0.666 39.150 38.487 -0.005 0.000 1.040 306 N HN 0.144 nan 8.380 nan 0.000 0.494 307 G N 1.405 110.140 108.800 -0.109 0.000 2.371 307 G HA2 -0.317 3.643 3.960 0.001 0.000 0.299 307 G HA3 -0.317 3.643 3.960 0.001 0.000 0.299 307 G C -0.735 174.103 174.900 -0.104 0.000 1.014 307 G CA 0.004 44.938 45.100 -0.277 0.000 1.097 307 G HN 0.512 nan 8.290 nan 0.000 0.512 308 N N 1.318 120.093 118.700 0.126 0.000 2.442 308 N HA 0.440 5.180 4.740 0.001 0.000 0.274 308 N C -2.470 173.225 175.510 0.309 0.000 1.002 308 N CA -1.785 51.381 53.050 0.195 0.000 0.910 308 N CB 2.439 40.983 38.487 0.096 0.000 1.244 308 N HN 0.081 nan 8.380 nan 0.000 0.492 309 P HA -0.063 nan 4.420 nan 0.000 0.258 309 P C -0.862 176.468 177.300 0.049 0.000 1.187 309 P CA 0.384 63.563 63.100 0.132 0.000 0.767 309 P CB 0.528 32.298 31.700 0.117 0.000 0.770 310 L N 6.938 128.157 121.223 -0.007 0.000 2.260 310 L HA 0.391 4.732 4.340 0.001 0.000 0.289 310 L C -1.418 175.434 176.870 -0.030 0.000 1.057 310 L CA -2.131 52.706 54.840 -0.004 0.000 0.811 310 L CB 0.933 42.988 42.059 -0.007 0.000 1.184 310 L HN 0.233 nan 8.230 nan 0.000 0.429 311 P HA 0.057 nan 4.420 nan 0.000 0.306 311 P C 0.209 177.494 177.300 -0.026 0.000 1.309 311 P CA -0.462 62.614 63.100 -0.040 0.000 0.759 311 P CB 0.577 32.240 31.700 -0.061 0.000 1.314 312 N N -2.209 116.473 118.700 -0.029 0.000 2.653 312 N HA -0.145 4.595 4.740 0.001 0.000 0.248 312 N C -0.399 175.111 175.510 0.000 0.000 1.154 312 N CA 0.357 53.398 53.050 -0.014 0.000 0.780 312 N CB -0.821 37.660 38.487 -0.010 0.000 1.155 312 N HN 0.104 nan 8.380 nan 0.000 0.570 313 V N 1.213 121.125 119.914 -0.004 0.000 3.083 313 V HA 0.295 4.415 4.120 0.001 0.000 0.306 313 V C 1.185 177.284 176.094 0.009 0.000 1.077 313 V CA -0.371 61.931 62.300 0.004 0.000 1.073 313 V CB 1.521 33.334 31.823 -0.016 0.000 1.081 313 V HN 0.060 nan 8.190 nan 0.000 0.474 314 I N 2.713 123.295 120.570 0.019 0.000 2.331 314 I HA 0.338 4.509 4.170 0.001 0.000 0.292 314 I C -0.808 175.313 176.117 0.007 0.000 0.998 314 I CA -0.215 61.105 61.300 0.033 0.000 1.267 314 I CB 1.486 39.511 38.000 0.043 0.000 1.386 314 I HN 0.236 nan 8.210 nan 0.000 0.476 315 V N 6.968 126.893 119.914 0.019 0.000 2.398 315 V HA 0.378 4.498 4.120 0.001 0.000 0.282 315 V C -0.356 175.768 176.094 0.050 0.000 1.014 315 V CA -0.550 61.718 62.300 -0.054 0.000 0.838 315 V CB 1.147 32.826 31.823 -0.240 0.000 1.018 315 V HN 0.824 nan 8.190 nan 0.000 0.432 316 E N 3.390 123.618 120.200 0.047 0.000 2.429 316 E HA 0.706 5.056 4.350 0.001 0.000 0.276 316 E C -1.237 175.397 176.600 0.056 0.000 0.953 316 E CA -1.046 55.413 56.400 0.099 0.000 0.787 316 E CB 2.362 32.145 29.700 0.137 0.000 1.307 316 E HN 0.162 nan 8.360 nan 0.000 0.458 317 V N 2.306 122.264 119.914 0.073 0.000 2.963 317 V HA -0.121 3.999 4.120 0.001 0.000 0.306 317 V C 1.848 177.976 176.094 0.056 0.000 1.077 317 V CA 0.029 62.379 62.300 0.082 0.000 1.124 317 V CB 1.035 32.936 31.823 0.129 0.000 0.987 317 V HN 0.810 nan 8.190 nan 0.000 0.487 318 Q N 3.070 122.907 119.800 0.063 0.000 2.047 318 Q HA -0.241 4.099 4.340 0.001 0.000 0.211 318 Q C 1.391 177.400 176.000 0.015 0.000 1.005 318 Q CA 2.704 58.526 55.803 0.032 0.000 0.866 318 Q CB -0.278 28.479 28.738 0.031 0.000 0.938 318 Q HN 1.055 nan 8.270 nan 0.000 0.414 319 D N -1.517 118.899 120.400 0.027 0.000 2.358 319 D HA 0.034 4.675 4.640 0.001 0.000 0.224 319 D C 0.116 176.407 176.300 -0.016 0.000 1.123 319 D CA -0.023 53.982 54.000 0.007 0.000 0.833 319 D CB -0.234 40.577 40.800 0.019 0.000 0.946 319 D HN 0.130 nan 8.370 nan 0.000 0.505 320 R N 0.696 121.168 120.500 -0.047 0.000 3.135 320 R HA 0.221 4.561 4.340 0.001 0.000 0.343 320 R C -0.345 175.725 176.300 -0.383 0.000 1.227 320 R CA -0.466 55.541 56.100 -0.155 0.000 1.227 320 R CB 0.664 30.921 30.300 -0.072 0.000 1.436 320 R HN 0.018 nan 8.270 nan 0.000 0.595 321 K N 1.281 121.518 120.400 -0.272 0.000 2.368 321 K HA 0.143 4.464 4.320 0.001 0.000 0.282 321 K C -0.067 176.264 176.600 -0.448 0.000 1.035 321 K CA -0.102 56.011 56.287 -0.289 0.000 0.973 321 K CB 0.804 33.222 32.500 -0.135 0.000 0.957 321 K HN 0.186 nan 8.250 nan 0.000 0.474 322 H N 2.009 120.930 119.070 -0.248 0.000 2.482 322 H HA 0.033 4.590 4.556 0.001 0.000 0.344 322 H C 1.271 176.416 175.328 -0.305 0.000 1.151 322 H CA -0.530 55.315 56.048 -0.337 0.000 1.300 322 H CB 1.408 30.768 29.762 -0.671 0.000 1.494 322 H HN 0.524 nan 8.280 nan 0.000 0.542 323 I N 1.512 121.902 120.570 -0.301 0.000 2.091 323 I HA -0.220 3.951 4.170 0.001 0.000 0.239 323 I C 1.040 176.956 176.117 -0.335 0.000 1.061 323 I CA 1.427 62.425 61.300 -0.503 0.000 1.317 323 I CB 0.053 37.449 38.000 -1.008 0.000 1.031 323 I HN 0.454 nan 8.210 nan 0.000 0.401 324 c N 4.057 122.475 118.600 -0.304 0.000 2.239 324 c HA 0.472 5.042 4.570 0.001 0.000 0.325 324 c C -2.205 171.852 174.090 -0.055 0.000 1.231 324 c CA -2.129 54.091 56.329 -0.182 0.000 1.652 324 c CB -0.120 42.254 42.510 -0.226 0.000 2.284 324 c HN 0.329 nan 8.230 nan 0.000 0.499 325 P HA -0.003 nan 4.420 nan 0.000 0.265 325 P C -0.999 176.426 177.300 0.209 0.000 1.193 325 P CA 0.454 63.597 63.100 0.073 0.000 0.765 325 P CB 0.264 31.983 31.700 0.032 0.000 0.823 326 Y N 3.021 123.316 120.300 -0.008 0.000 2.537 326 Y HA 0.106 4.657 4.550 0.001 0.000 0.339 326 Y C 1.648 177.542 175.900 -0.011 0.000 1.066 326 Y CA -0.627 57.439 58.100 -0.056 0.000 1.357 326 Y CB 0.618 39.026 38.460 -0.088 0.000 1.175 326 Y HN 0.220 nan 8.280 nan 0.000 0.525 327 R N 0.937 121.489 120.500 0.086 0.000 2.782 327 R HA 0.354 4.694 4.340 0.001 0.000 0.258 327 R C 0.043 176.354 176.300 0.018 0.000 1.055 327 R CA -0.868 55.258 56.100 0.043 0.000 1.065 327 R CB 1.148 31.458 30.300 0.018 0.000 1.172 327 R HN 0.581 nan 8.270 nan 0.000 0.510 328 T N -0.655 113.907 114.554 0.014 0.000 2.766 328 T HA 0.090 4.440 4.350 0.001 0.000 0.295 328 T C 0.460 175.148 174.700 -0.020 0.000 1.024 328 T CA -0.917 61.193 62.100 0.015 0.000 1.018 328 T CB 0.384 69.252 68.868 -0.000 0.000 1.002 328 T HN 0.671 nan 8.240 nan 0.000 0.532 329 N N 0.212 118.900 118.700 -0.019 0.000 2.495 329 N HA 0.153 4.893 4.740 0.001 0.000 0.294 329 N C 1.062 176.499 175.510 -0.122 0.000 1.276 329 N CA -0.933 52.079 53.050 -0.063 0.000 0.973 329 N CB 0.485 38.951 38.487 -0.036 0.000 1.143 329 N HN 0.872 nan 8.380 nan 0.000 0.589 330 K N -1.033 119.215 120.400 -0.253 0.000 2.211 330 K HA -0.160 4.160 4.320 0.001 0.000 0.204 330 K C 0.495 176.820 176.600 -0.458 0.000 1.047 330 K CA 1.388 57.440 56.287 -0.392 0.000 0.935 330 K CB -0.568 31.600 32.500 -0.554 0.000 0.728 330 K HN 0.574 nan 8.250 nan 0.000 0.452 331 Y N 0.774 121.089 120.300 0.024 0.000 2.470 331 Y HA 0.249 4.800 4.550 0.001 0.000 0.284 331 Y C 1.454 177.344 175.900 -0.017 0.000 1.188 331 Y CA 0.012 58.131 58.100 0.032 0.000 1.269 331 Y CB 0.468 38.978 38.460 0.084 0.000 1.094 331 Y HN 0.351 nan 8.280 nan 0.000 0.518 332 G N 0.817 109.624 108.800 0.011 0.000 2.186 332 G HA2 -0.356 3.605 3.960 0.001 0.000 0.266 332 G HA3 -0.356 3.605 3.960 0.001 0.000 0.266 332 G C 0.240 175.107 174.900 -0.054 0.000 0.982 332 G CA 0.651 45.724 45.100 -0.044 0.000 0.670 332 G HN 0.580 nan 8.290 nan 0.000 0.533 333 E N -0.450 119.750 120.200 -0.001 0.000 2.345 333 E HA 0.610 4.961 4.350 0.001 0.000 0.259 333 E C -0.026 176.560 176.600 -0.024 0.000 1.117 333 E CA -0.731 55.628 56.400 -0.068 0.000 0.913 333 E CB 0.725 30.352 29.700 -0.121 0.000 1.057 333 E HN 0.966 nan 8.360 nan 0.000 0.432 334 Y N -1.037 119.090 120.300 -0.288 0.000 2.492 334 Y HA 0.590 5.141 4.550 0.001 0.000 0.346 334 Y C -1.927 173.791 175.900 -0.304 0.000 0.997 334 Y CA -1.414 56.569 58.100 -0.195 0.000 1.025 334 Y CB 1.314 39.702 38.460 -0.120 0.000 1.263 334 Y HN 0.445 nan 8.280 nan 0.000 0.454 335 Y N 3.779 123.985 120.300 -0.157 0.000 2.391 335 Y HA 0.668 5.218 4.550 0.001 0.000 0.341 335 Y C -0.959 174.882 175.900 -0.098 0.000 0.965 335 Y CA -1.119 56.843 58.100 -0.229 0.000 1.067 335 Y CB 2.315 40.651 38.460 -0.207 0.000 1.199 335 Y HN 0.644 nan 8.280 nan 0.000 0.450 336 L N 5.476 126.720 121.223 0.035 0.000 2.471 336 L HA 0.411 4.752 4.340 0.001 0.000 0.263 336 L C -1.044 175.743 176.870 -0.137 0.000 0.985 336 L CA -0.547 54.306 54.840 0.022 0.000 0.868 336 L CB 1.223 43.343 42.059 0.101 0.000 1.203 336 L HN 0.533 nan 8.230 nan 0.000 0.429 337 L N 4.836 125.871 121.223 -0.314 0.000 2.477 337 L HA 0.315 4.655 4.340 0.001 0.000 0.272 337 L C -0.283 176.407 176.870 -0.301 0.000 1.157 337 L CA 0.451 55.038 54.840 -0.420 0.000 0.889 337 L CB 0.152 41.732 42.059 -0.797 0.000 1.158 337 L HN 0.471 nan 8.230 nan 0.000 0.473 338 L N 4.020 125.084 121.223 -0.264 0.000 2.376 338 L HA 0.561 4.901 4.340 0.001 0.000 0.258 338 L C -0.370 176.390 176.870 -0.184 0.000 1.013 338 L CA -0.807 53.883 54.840 -0.249 0.000 0.822 338 L CB 2.469 44.207 42.059 -0.536 0.000 1.388 338 L HN 0.436 nan 8.230 nan 0.000 0.413 339 L N 1.263 122.451 121.223 -0.057 0.000 2.416 339 L HA 0.422 4.762 4.340 0.001 0.000 0.262 339 L C -2.140 174.780 176.870 0.083 0.000 1.093 339 L CA -1.815 52.980 54.840 -0.075 0.000 0.801 339 L CB 0.942 42.958 42.059 -0.072 0.000 1.191 339 L HN 0.236 nan 8.230 nan 0.000 0.459 340 P HA 0.083 nan 4.420 nan 0.000 0.256 340 P C -0.297 177.062 177.300 0.098 0.000 1.173 340 P CA 0.444 63.585 63.100 0.069 0.000 0.768 340 P CB 0.276 31.989 31.700 0.022 0.000 0.758 341 G N 1.443 110.336 108.800 0.154 0.000 2.338 341 G HA2 0.294 4.255 3.960 0.001 0.000 0.295 341 G HA3 0.294 4.255 3.960 0.001 0.000 0.295 341 G C -1.351 173.475 174.900 -0.123 0.000 1.461 341 G CA -0.569 44.498 45.100 -0.055 0.000 0.817 341 G HN 0.188 nan 8.290 nan 0.000 0.556 342 S N 0.203 115.734 115.700 -0.282 0.000 2.465 342 S HA 0.684 5.155 4.470 0.001 0.000 0.279 342 S C -0.873 173.495 174.600 -0.387 0.000 1.201 342 S CA -0.155 57.940 58.200 -0.176 0.000 1.053 342 S CB 0.355 63.493 63.200 -0.102 0.000 0.953 342 S HN 0.394 nan 8.310 nan 0.000 0.488 343 Y N 1.263 121.569 120.300 0.010 0.000 2.675 343 Y HA 0.691 5.242 4.550 0.001 0.000 0.328 343 Y C 0.137 176.041 175.900 0.007 0.000 1.092 343 Y CA -1.316 56.791 58.100 0.012 0.000 1.190 343 Y CB 1.018 39.492 38.460 0.024 0.000 1.350 343 Y HN 0.410 nan 8.280 nan 0.000 0.525 344 I N 2.196 122.882 120.570 0.193 0.000 2.534 344 I HA 0.340 4.510 4.170 0.001 0.000 0.286 344 I C -1.297 174.869 176.117 0.082 0.000 1.094 344 I CA -0.310 61.043 61.300 0.089 0.000 1.055 344 I CB 1.496 39.521 38.000 0.041 0.000 1.225 344 I HN 0.337 nan 8.210 nan 0.000 0.435 345 I N 5.529 126.125 120.570 0.044 0.000 2.392 345 I HA 0.340 4.510 4.170 0.001 0.000 0.295 345 I C -0.258 175.849 176.117 -0.017 0.000 0.985 345 I CA -0.725 60.582 61.300 0.011 0.000 1.221 345 I CB 1.365 39.349 38.000 -0.027 0.000 1.366 345 I HN 0.483 nan 8.210 nan 0.000 0.467 346 N N 5.697 124.390 118.700 -0.011 0.000 2.501 346 N HA 0.231 4.972 4.740 0.001 0.000 0.245 346 N C -0.766 174.742 175.510 -0.002 0.000 0.974 346 N CA -0.284 52.763 53.050 -0.005 0.000 0.941 346 N CB 2.032 40.523 38.487 0.006 0.000 1.122 346 N HN 0.228 nan 8.380 nan 0.000 0.507 347 V N 2.463 122.387 119.914 0.017 0.000 2.372 347 V HA 0.206 4.327 4.120 0.001 0.000 0.261 347 V C 0.499 176.643 176.094 0.083 0.000 1.055 347 V CA -0.188 62.119 62.300 0.012 0.000 0.930 347 V CB 0.417 32.243 31.823 0.004 0.000 1.031 347 V HN 0.448 nan 8.190 nan 0.000 0.479 348 T N 4.816 119.407 114.554 0.061 0.000 2.893 348 T HA 0.337 4.687 4.350 0.001 0.000 0.324 348 T C -0.254 174.502 174.700 0.094 0.000 1.082 348 T CA -0.223 61.935 62.100 0.096 0.000 0.983 348 T CB 1.327 70.236 68.868 0.069 0.000 1.005 348 T HN 0.517 nan 8.240 nan 0.000 0.475 349 V N 5.576 125.574 119.914 0.141 0.000 2.465 349 V HA 0.446 4.566 4.120 0.001 0.000 0.279 349 V C -2.466 173.729 176.094 0.168 0.000 1.045 349 V CA -2.489 59.886 62.300 0.124 0.000 0.938 349 V CB 0.908 32.802 31.823 0.119 0.000 0.986 349 V HN 0.532 nan 8.190 nan 0.000 0.467 350 P HA 0.074 nan 4.420 nan 0.000 0.260 350 P C 0.669 178.049 177.300 0.134 0.000 1.147 350 P CA 2.024 65.186 63.100 0.103 0.000 0.758 350 P CB 0.113 31.855 31.700 0.069 0.000 0.744 351 G N 1.672 110.489 108.800 0.029 0.000 2.295 351 G HA2 -0.205 3.756 3.960 0.001 0.000 0.287 351 G HA3 -0.205 3.756 3.960 0.001 0.000 0.287 351 G C -0.120 174.587 174.900 -0.322 0.000 1.055 351 G CA -0.273 44.761 45.100 -0.109 0.000 0.922 351 G HN 0.732 nan 8.290 nan 0.000 0.503 352 H N -1.098 117.921 119.070 -0.086 0.000 3.008 352 H HA 0.324 4.880 4.556 0.001 0.000 0.354 352 H C -0.924 174.388 175.328 -0.027 0.000 1.252 352 H CA -0.884 55.088 56.048 -0.126 0.000 1.117 352 H CB 1.762 31.404 29.762 -0.199 0.000 1.857 352 H HN 0.171 nan 8.280 nan 0.000 0.547 353 D N 3.352 123.829 120.400 0.128 0.000 2.389 353 D HA 0.116 4.757 4.640 0.001 0.000 0.247 353 D C -1.979 174.431 176.300 0.182 0.000 1.128 353 D CA -0.926 53.145 54.000 0.119 0.000 0.884 353 D CB 0.678 41.545 40.800 0.111 0.000 1.194 353 D HN 0.129 nan 8.370 nan 0.000 0.441 354 P HA -0.030 nan 4.420 nan 0.000 0.265 354 P C -0.662 176.726 177.300 0.148 0.000 1.193 354 P CA 0.059 63.235 63.100 0.126 0.000 0.765 354 P CB 0.369 32.108 31.700 0.064 0.000 0.823 355 H N 3.221 122.337 119.070 0.076 0.000 2.604 355 H HA 0.362 4.918 4.556 0.001 0.000 0.306 355 H C 0.146 175.475 175.328 0.003 0.000 1.075 355 H CA -0.365 55.711 56.048 0.045 0.000 1.357 355 H CB -0.064 29.701 29.762 0.005 0.000 1.426 355 H HN 0.270 nan 8.280 nan 0.000 0.470 356 I N 4.413 124.696 120.570 -0.479 0.000 2.581 356 I HA 0.149 4.320 4.170 0.001 0.000 0.288 356 I C 0.021 175.900 176.117 -0.397 0.000 1.047 356 I CA 0.207 61.317 61.300 -0.317 0.000 1.374 356 I CB 1.171 39.041 38.000 -0.217 0.000 1.423 356 I HN 0.628 nan 8.210 nan 0.000 0.549 357 T N 5.664 120.135 114.554 -0.139 0.000 3.798 357 T HA 0.142 4.492 4.350 0.001 0.000 0.339 357 T C -0.679 174.018 174.700 -0.005 0.000 0.967 357 T CA -0.716 61.359 62.100 -0.041 0.000 1.046 357 T CB 0.940 69.834 68.868 0.043 0.000 1.092 357 T HN 0.511 nan 8.240 nan 0.000 0.465 358 K N 2.887 123.291 120.400 0.007 0.000 2.118 358 K HA 0.790 5.111 4.320 0.001 0.000 0.267 358 K C -1.118 175.517 176.600 0.059 0.000 0.991 358 K CA -0.532 55.775 56.287 0.033 0.000 0.916 358 K CB 0.930 33.441 32.500 0.018 0.000 1.041 358 K HN 0.344 nan 8.250 nan 0.000 0.455 359 V N 5.316 125.286 119.914 0.093 0.000 2.777 359 V HA 0.326 4.447 4.120 0.001 0.000 0.306 359 V C -0.603 175.578 176.094 0.145 0.000 1.112 359 V CA -0.800 61.565 62.300 0.109 0.000 0.917 359 V CB 1.901 33.793 31.823 0.116 0.000 1.018 359 V HN 0.742 nan 8.190 nan 0.000 0.426 360 I N 5.350 125.983 120.570 0.104 0.000 2.304 360 I HA 0.402 4.573 4.170 0.001 0.000 0.291 360 I C -0.298 175.888 176.117 0.116 0.000 1.018 360 I CA -0.297 61.063 61.300 0.101 0.000 1.260 360 I CB 1.174 39.205 38.000 0.052 0.000 1.390 360 I HN 0.465 nan 8.210 nan 0.000 0.475 361 I N 9.634 130.311 120.570 0.178 0.000 2.308 361 I HA 0.181 4.352 4.170 0.001 0.000 0.293 361 I C -1.502 174.667 176.117 0.087 0.000 1.078 361 I CA -1.409 59.969 61.300 0.130 0.000 1.292 361 I CB 0.303 38.400 38.000 0.161 0.000 1.423 361 I HN 0.362 nan 8.210 nan 0.000 0.493 362 P HA -0.277 nan 4.420 nan 0.000 0.252 362 P C 0.394 177.713 177.300 0.032 0.000 1.176 362 P CA 1.075 64.195 63.100 0.034 0.000 1.194 362 P CB 0.218 31.933 31.700 0.025 0.000 0.661 363 E N -1.987 118.228 120.200 0.026 0.000 2.951 363 E HA 0.129 4.479 4.350 0.001 0.000 0.110 363 E C -0.992 175.624 176.600 0.026 0.000 0.875 363 E CA -0.050 56.365 56.400 0.025 0.000 1.559 363 E CB -0.419 29.294 29.700 0.021 0.000 0.927 363 E HN 0.385 nan 8.360 nan 0.000 0.336 364 K N -0.170 120.247 120.400 0.027 0.000 3.002 364 K HA 0.043 4.363 4.320 0.001 0.000 0.504 364 K C -2.019 174.593 176.600 0.020 0.000 1.288 364 K CA 0.232 56.537 56.287 0.030 0.000 1.042 364 K CB -0.358 32.157 32.500 0.025 0.000 1.524 364 K HN 0.005 nan 8.250 nan 0.000 0.421 365 S N 2.987 118.702 115.700 0.025 0.000 2.475 365 S HA 0.391 4.861 4.470 0.001 0.000 0.298 365 S C 0.306 174.888 174.600 -0.030 0.000 1.119 365 S CA -0.559 57.644 58.200 0.004 0.000 1.085 365 S CB 1.058 64.271 63.200 0.022 0.000 1.028 365 S HN 0.483 nan 8.310 nan 0.000 0.489 366 Q N 2.630 122.390 119.800 -0.067 0.000 2.425 366 Q HA 0.208 4.549 4.340 0.001 0.000 0.204 366 Q C 0.448 176.315 176.000 -0.221 0.000 0.933 366 Q CA 0.441 56.174 55.803 -0.117 0.000 0.939 366 Q CB -0.420 28.265 28.738 -0.089 0.000 1.044 366 Q HN 0.704 nan 8.270 nan 0.000 0.513 367 N N -0.852 117.720 118.700 -0.214 0.000 2.653 367 N HA 0.343 5.084 4.740 0.001 0.000 0.294 367 N C -1.233 174.107 175.510 -0.283 0.000 1.305 367 N CA -0.586 52.275 53.050 -0.315 0.000 0.827 367 N CB 1.135 39.514 38.487 -0.181 0.000 1.415 367 N HN -0.209 nan 8.380 nan 0.000 0.546 368 F N 1.015 120.827 119.950 -0.230 0.000 2.578 368 F HA 0.394 4.922 4.527 0.001 0.000 0.314 368 F C 0.219 175.411 175.800 -1.015 0.000 1.225 368 F CA -0.496 57.215 58.000 -0.481 0.000 1.215 368 F CB -0.198 38.583 39.000 -0.364 0.000 1.448 368 F HN 0.154 nan 8.300 nan 0.000 0.548 369 S N 0.267 115.740 115.700 -0.379 0.000 2.537 369 S HA 0.852 5.322 4.470 0.001 0.000 0.270 369 S C -0.281 174.365 174.600 0.076 0.000 1.142 369 S CA -0.419 57.688 58.200 -0.155 0.000 0.870 369 S CB 1.153 64.321 63.200 -0.053 0.000 1.112 369 S HN 0.406 nan 8.310 nan 0.000 0.466 370 A N 2.831 125.773 122.820 0.203 0.000 2.261 370 A HA 0.565 4.886 4.320 0.001 0.000 0.275 370 A C 0.219 177.825 177.584 0.037 0.000 1.246 370 A CA -0.441 51.660 52.037 0.107 0.000 0.810 370 A CB -0.194 18.855 19.000 0.083 0.000 1.168 370 A HN 1.128 nan 8.150 nan 0.000 0.506 371 L N -0.299 120.927 121.223 0.006 0.000 2.331 371 L HA 0.325 4.665 4.340 0.001 0.000 0.278 371 L C 0.004 176.857 176.870 -0.027 0.000 1.106 371 L CA -0.151 54.687 54.840 -0.002 0.000 0.824 371 L CB 0.530 42.593 42.059 0.006 0.000 1.142 371 L HN 0.622 nan 8.230 nan 0.000 0.443 372 K N 4.623 125.012 120.400 -0.019 0.000 2.201 372 K HA 0.397 4.718 4.320 0.001 0.000 0.278 372 K C -0.883 175.716 176.600 -0.002 0.000 1.027 372 K CA -0.725 55.539 56.287 -0.039 0.000 0.909 372 K CB 0.968 33.453 32.500 -0.024 0.000 1.062 372 K HN 0.224 nan 8.250 nan 0.000 0.465 373 K N 3.081 123.487 120.400 0.010 0.000 2.695 373 K HA 0.201 4.522 4.320 0.001 0.000 0.255 373 K C -1.707 174.980 176.600 0.145 0.000 1.016 373 K CA -0.557 55.782 56.287 0.087 0.000 0.928 373 K CB 1.037 33.616 32.500 0.131 0.000 1.235 373 K HN 0.591 nan 8.250 nan 0.000 0.467 374 D N 2.697 123.164 120.400 0.112 0.000 2.283 374 D HA 0.420 5.061 4.640 0.001 0.000 0.248 374 D C 0.143 176.502 176.300 0.098 0.000 1.072 374 D CA -0.185 53.886 54.000 0.119 0.000 0.929 374 D CB 1.347 42.257 40.800 0.185 0.000 1.182 374 D HN 0.409 nan 8.370 nan 0.000 0.433 375 I N 1.995 122.582 120.570 0.028 0.000 2.418 375 I HA 0.223 4.394 4.170 0.001 0.000 0.287 375 I C -0.402 175.708 176.117 -0.012 0.000 1.008 375 I CA -0.589 60.697 61.300 -0.023 0.000 1.104 375 I CB 1.785 39.711 38.000 -0.123 0.000 1.264 375 I HN 0.052 nan 8.210 nan 0.000 0.438 376 L N 7.356 128.566 121.223 -0.022 0.000 2.283 376 L HA 0.464 4.805 4.340 0.001 0.000 0.281 376 L C -0.261 176.427 176.870 -0.302 0.000 1.033 376 L CA -0.626 54.183 54.840 -0.052 0.000 0.848 376 L CB 0.774 42.823 42.059 -0.017 0.000 1.226 376 L HN 0.501 nan 8.230 nan 0.000 0.429 377 L N 6.322 127.267 121.223 -0.463 0.000 2.461 377 L HA 0.177 4.517 4.340 0.001 0.000 0.272 377 L C -1.340 175.081 176.870 -0.748 0.000 1.197 377 L CA -1.234 53.064 54.840 -0.903 0.000 0.836 377 L CB 0.505 41.852 42.059 -1.187 0.000 1.105 377 L HN 0.432 nan 8.230 nan 0.000 0.477 378 P HA 0.047 nan 4.420 nan 0.000 0.249 378 P C -0.793 176.403 177.300 -0.174 0.000 1.593 378 P CA 0.338 63.248 63.100 -0.317 0.000 0.896 378 P CB -0.230 31.400 31.700 -0.116 0.000 1.581 379 F N -2.633 117.267 119.950 -0.083 0.000 3.523 379 F HA 0.629 5.157 4.527 0.001 0.000 0.328 379 F C -1.265 174.492 175.800 -0.071 0.000 1.181 379 F CA -1.437 56.531 58.000 -0.054 0.000 0.901 379 F CB 0.457 39.439 39.000 -0.031 0.000 1.586 379 F HN -0.199 nan 8.300 nan 0.000 0.520 380 Q N 0.506 120.609 119.800 0.505 0.000 2.433 380 Q HA 0.701 5.042 4.340 0.001 0.000 0.279 380 Q C -1.156 174.996 176.000 0.253 0.000 1.105 380 Q CA -0.745 55.220 55.803 0.270 0.000 0.815 380 Q CB 2.624 31.453 28.738 0.150 0.000 1.403 380 Q HN 1.166 nan 8.270 nan 0.000 0.435 392 S N 0.112 115.835 115.700 0.038 0.000 3.099 392 S HA -0.345 4.126 4.470 0.001 0.000 0.537 392 S C 0.741 175.395 174.600 0.092 0.000 0.920 392 S CA 1.260 59.499 58.200 0.065 0.000 3.388 392 S CB -1.627 61.630 63.200 0.095 0.000 2.350 392 S HN 0.525 nan 8.310 nan 0.000 0.540 393 c N 2.353 121.050 118.600 0.162 0.000 3.171 393 c HA 0.611 5.182 4.570 0.001 0.000 0.336 393 c C -2.718 171.502 174.090 0.217 0.000 1.198 393 c CA -1.090 55.343 56.329 0.174 0.000 1.319 393 c CB 1.597 44.213 42.510 0.177 0.000 1.682 393 c HN 0.743 nan 8.230 nan 0.000 0.497 394 P HA 0.041 nan 4.420 nan 0.000 0.263 394 P C -0.389 177.018 177.300 0.179 0.000 1.195 394 P CA 0.621 63.789 63.100 0.113 0.000 0.762 394 P CB 0.430 32.182 31.700 0.087 0.000 0.799 395 M N 5.188 124.774 119.600 -0.024 0.000 3.593 395 M HA 0.149 4.629 4.480 0.001 0.000 0.204 395 M C 0.406 176.659 176.300 -0.079 0.000 1.569 395 M CA 0.416 55.541 55.300 -0.292 0.000 1.694 395 M CB -1.020 31.202 32.600 -0.630 0.000 1.149 395 M HN 0.317 nan 8.290 nan 0.000 0.552 396 I N -1.591 119.058 120.570 0.132 0.000 2.686 396 I HA 0.547 4.717 4.170 0.001 0.000 0.295 396 I C -2.434 173.670 176.117 -0.022 0.000 1.114 396 I CA -2.713 58.554 61.300 -0.056 0.000 1.038 396 I CB 2.017 39.992 38.000 -0.041 0.000 1.238 396 I HN 0.061 nan 8.210 nan 0.000 0.420 397 P HA -0.074 nan 4.420 nan 0.000 0.191 397 P C 0.797 178.033 177.300 -0.106 0.000 0.942 397 P CA 0.481 63.494 63.100 -0.144 0.000 1.312 397 P CB 0.030 31.592 31.700 -0.230 0.000 1.452 398 L N 1.220 122.363 121.223 -0.133 0.000 2.005 398 L HA -0.200 4.140 4.340 0.001 0.000 0.207 398 L C 2.302 179.058 176.870 -0.189 0.000 1.072 398 L CA 1.611 56.336 54.840 -0.192 0.000 0.744 398 L CB -1.096 40.767 42.059 -0.328 0.000 0.895 398 L HN 0.144 nan 8.230 nan 0.000 0.433 399 Y N 0.442 120.571 120.300 -0.285 0.000 2.207 399 Y HA -0.249 4.302 4.550 0.001 0.000 0.287 399 Y C 2.822 178.687 175.900 -0.059 0.000 1.156 399 Y CA 1.343 59.320 58.100 -0.205 0.000 1.182 399 Y CB -0.529 37.730 38.460 -0.335 0.000 0.979 399 Y HN 0.095 nan 8.280 nan 0.000 0.521 400 R N 0.755 121.333 120.500 0.129 0.000 2.196 400 R HA -0.258 4.083 4.340 0.001 0.000 0.227 400 R C 1.393 177.745 176.300 0.087 0.000 1.108 400 R CA 2.067 58.238 56.100 0.118 0.000 0.884 400 R CB -0.804 29.550 30.300 0.090 0.000 0.839 400 R HN 0.281 nan 8.270 nan 0.000 0.431 401 N N 0.755 119.488 118.700 0.056 0.000 3.115 401 N HA -0.001 4.740 4.740 0.001 0.000 0.305 401 N C -1.184 174.341 175.510 0.025 0.000 1.305 401 N CA -0.092 52.985 53.050 0.044 0.000 1.154 401 N CB -0.007 38.505 38.487 0.042 0.000 1.454 401 N HN 0.048 nan 8.380 nan 0.000 0.551 402 L N 0.607 121.857 121.223 0.046 0.000 2.510 402 L HA 0.875 5.215 4.340 0.001 0.000 0.252 402 L C -2.337 174.579 176.870 0.077 0.000 1.091 402 L CA -0.631 54.232 54.840 0.039 0.000 0.888 402 L CB 1.190 43.253 42.059 0.007 0.000 1.507 402 L HN 0.182 nan 8.230 nan 0.000 0.407 403 P HA 0.000 nan 4.420 nan 0.000 0.216 403 P CA 0.000 nan 63.100 nan 0.000 0.800 403 P CB 0.000 nan 31.700 nan 0.000 0.726