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 3izr_1_C DATA FIRST_RESID 1 DATA SEQUENCE MSHRKFEHPR HGSLGFLPRK RCSRHRGKVK SFPKDDQQKP CHLTAFLGYK DATA SEQUENCE AGMTHIVREV EKPGSKLHKK ETCEAVTIIE TPPLVIVGLV AYVKTPRGLR DATA SEQUENCE TLNSVWAQHL SEDVRRRFYK NWCKSKKKAF TKYALKYDSD AGKKEIQLQL DATA SEQUENCE EKMKKYATIV RVIAHTQIRK MKGLKQKKAH LMEIQVNGGT IADKVDYGYK DATA SEQUENCE FFEKEVPVEA VFQKDEMVDI IGVTKGKGYE GVVTRWGVTR LPRKTHRGLR DATA SEQUENCE KVACIGAWHP ARVSYTVARA GQNGYHHRTE MNKKIYKMGK SGQESHEACT DATA SEQUENCE EFDRTEKDIT PMGGFPHYGV VKGDYLMIKG CCVGPKKRVV TLRQSLLKQT DATA SEQUENCE SRLALEEIKL KFIDTSSKFG HGRFQTTDEK QKFYGRLKA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.231 176.300 -0.116 0.000 1.140 1 M CA 0.000 55.210 55.300 -0.150 0.000 0.988 1 M CB 0.000 32.498 32.600 -0.171 0.000 1.302 2 S N -0.560 115.059 115.700 -0.136 0.000 2.338 2 S HA -0.002 4.469 4.470 0.002 0.000 0.218 2 S C -0.074 174.176 174.600 -0.583 0.000 1.032 2 S CA 1.488 59.517 58.200 -0.285 0.000 0.999 2 S CB 0.057 63.163 63.200 -0.156 0.000 0.905 2 S HN 0.499 nan 8.310 nan 0.000 0.439 3 H N -1.091 117.989 119.070 0.016 0.000 3.086 3 H HA 0.592 5.149 4.556 0.001 0.000 0.353 3 H C -1.208 174.149 175.328 0.049 0.000 1.134 3 H CA -0.948 55.115 56.048 0.026 0.000 1.248 3 H CB 1.292 31.075 29.762 0.035 0.000 1.878 3 H HN 0.256 nan 8.280 nan 0.000 0.527 4 R N 1.671 122.279 120.500 0.179 0.000 3.964 4 R HA 0.353 4.694 4.340 0.002 0.000 0.244 4 R C -1.403 174.998 176.300 0.168 0.000 1.004 4 R CA -0.959 55.261 56.100 0.200 0.000 1.148 4 R CB 0.051 30.504 30.300 0.255 0.000 1.234 4 R HN 0.445 nan 8.270 nan 0.000 0.567 5 K N 1.486 121.976 120.400 0.149 0.000 2.612 5 K HA 0.348 4.669 4.320 0.002 0.000 0.199 5 K C -0.777 175.647 176.600 -0.293 0.000 1.520 5 K CA 0.081 56.340 56.287 -0.047 0.000 1.039 5 K CB 0.320 32.722 32.500 -0.163 0.000 1.286 5 K HN 0.748 nan 8.250 nan 0.000 0.622 6 F N 1.045 120.999 119.950 0.007 0.000 2.625 6 F HA -0.186 4.341 4.527 0.001 0.000 0.340 6 F C -0.014 175.750 175.800 -0.060 0.000 0.935 6 F CA -0.222 57.762 58.000 -0.026 0.000 1.629 6 F CB -0.968 38.012 39.000 -0.034 0.000 1.890 6 F HN -0.074 nan 8.300 nan 0.000 0.537 7 E N 1.293 121.591 120.200 0.163 0.000 2.244 7 E HA 0.591 4.942 4.350 0.002 0.000 0.266 7 E C -0.435 176.290 176.600 0.209 0.000 0.914 7 E CA -0.605 55.911 56.400 0.193 0.000 0.794 7 E CB 1.271 31.080 29.700 0.182 0.000 1.210 7 E HN 0.415 nan 8.360 nan 0.000 0.414 8 H N 1.295 120.402 119.070 0.063 0.000 2.690 8 H HA 0.590 5.147 4.556 0.002 0.000 0.368 8 H C -2.047 173.306 175.328 0.041 0.000 1.150 8 H CA -2.594 53.485 56.048 0.051 0.000 1.174 8 H CB 0.638 30.427 29.762 0.045 0.000 1.684 8 H HN 0.387 nan 8.280 nan 0.000 0.538 9 P HA -0.005 nan 4.420 nan 0.000 0.265 9 P C -0.585 176.739 177.300 0.039 0.000 1.187 9 P CA -0.295 62.854 63.100 0.081 0.000 0.766 9 P CB 1.060 32.804 31.700 0.074 0.000 0.820 10 R N -0.597 119.897 120.500 -0.009 0.000 2.267 10 R HA 0.423 4.764 4.340 0.002 0.000 0.319 10 R C 0.853 177.169 176.300 0.026 0.000 1.067 10 R CA -0.511 55.562 56.100 -0.045 0.000 0.936 10 R CB -0.812 29.450 30.300 -0.064 0.000 1.006 10 R HN 0.664 nan 8.270 nan 0.000 0.452 11 H N 1.779 120.875 119.070 0.044 0.000 3.125 11 H HA 0.390 4.947 4.556 0.002 0.000 0.310 11 H C 1.205 176.675 175.328 0.237 0.000 0.980 11 H CA -0.176 55.943 56.048 0.120 0.000 1.422 11 H CB -0.193 nan 29.762 nan 0.000 1.432 11 H HN 1.299 nan 8.280 nan 0.000 0.577 12 G N 1.122 110.046 108.800 0.206 0.000 3.277 12 G HA2 0.350 4.311 3.960 0.002 0.000 0.684 12 G HA3 0.350 4.311 3.960 0.002 0.000 0.684 12 G C 0.405 175.436 174.900 0.218 0.000 0.923 12 G CA 0.270 45.493 45.100 0.206 0.000 0.779 12 G HN 2.159 nan 8.290 nan 0.000 0.508 13 S N -0.088 115.683 115.700 0.119 0.000 2.568 13 S HA 0.804 5.275 4.470 0.002 0.000 0.282 13 S C 1.977 176.624 174.600 0.079 0.000 1.338 13 S CA 0.560 58.832 58.200 0.121 0.000 1.045 13 S CB 0.554 nan 63.200 nan 0.000 0.873 13 S HN 2.413 nan 8.310 nan 0.000 0.516 14 L N 1.864 123.104 121.223 0.029 0.000 2.529 14 L HA 0.509 4.850 4.340 0.002 0.000 0.223 14 L C 2.165 178.946 176.870 -0.148 0.000 1.113 14 L CA 1.325 56.144 54.840 -0.036 0.000 0.861 14 L CB -1.303 nan 42.059 nan 0.000 1.012 14 L HN 0.937 nan 8.230 nan 0.000 0.461 15 G N -1.804 106.833 108.800 -0.273 0.000 2.813 15 G HA2 0.153 4.114 3.960 0.002 0.000 0.209 15 G HA3 0.153 4.114 3.960 0.002 0.000 0.209 15 G C 0.432 174.784 174.900 -0.914 0.000 1.150 15 G CA 0.212 44.972 45.100 -0.565 0.000 0.785 15 G HN 0.512 nan 8.290 nan 0.000 0.535 16 F N 0.252 120.130 119.950 -0.121 0.000 2.701 16 F HA 0.609 5.137 4.527 0.001 0.000 0.315 16 F C -0.346 175.287 175.800 -0.278 0.000 1.277 16 F CA -1.298 56.585 58.000 -0.195 0.000 1.180 16 F CB 1.032 39.911 39.000 -0.202 0.000 1.273 16 F HN -0.125 nan 8.300 nan 0.000 0.532 17 L N 2.509 123.662 121.223 -0.117 0.000 2.565 17 L HA 0.664 5.005 4.340 0.002 0.000 0.261 17 L C -2.801 174.041 176.870 -0.047 0.000 0.932 17 L CA -1.725 53.034 54.840 -0.136 0.000 0.878 17 L CB 1.781 43.758 42.059 -0.137 0.000 1.333 17 L HN -0.119 nan 8.230 nan 0.000 0.409 18 P HA 0.421 nan 4.420 nan 0.000 0.285 18 P C -0.936 176.303 177.300 -0.102 0.000 1.259 18 P CA -0.381 62.739 63.100 0.033 0.000 0.794 18 P CB 0.769 32.549 31.700 0.134 0.000 0.940 19 R N 2.872 123.267 120.500 -0.176 0.000 3.247 19 R HA 0.175 4.516 4.340 0.002 0.000 0.212 19 R C 0.569 176.880 176.300 0.018 0.000 1.604 19 R CA 0.054 55.970 56.100 -0.305 0.000 1.279 19 R CB -0.389 29.684 30.300 -0.379 0.000 1.277 19 R HN 0.511 nan 8.270 nan 0.000 0.669 20 K N -0.281 120.192 120.400 0.123 0.000 2.551 20 K HA 0.315 4.636 4.320 0.002 0.000 0.269 20 K C -0.925 175.760 176.600 0.141 0.000 0.949 20 K CA -1.086 55.283 56.287 0.136 0.000 0.849 20 K CB 1.459 34.012 32.500 0.088 0.000 1.411 20 K HN 0.048 nan 8.250 nan 0.000 0.432 21 R N 1.034 121.623 120.500 0.148 0.000 2.489 21 R HA -0.128 4.213 4.340 0.002 0.000 0.287 21 R C 0.140 176.390 176.300 -0.084 0.000 0.902 21 R CA 0.066 56.240 56.100 0.124 0.000 1.136 21 R CB -0.260 30.229 30.300 0.316 0.000 0.872 21 R HN 0.591 nan 8.270 nan 0.000 0.421 22 C N 2.873 121.894 119.300 -0.464 0.000 2.662 22 C HA -0.007 4.454 4.460 0.002 0.000 0.420 22 C C 2.325 177.200 174.990 -0.192 0.000 1.314 22 C CA 0.149 58.897 59.018 -0.450 0.000 1.963 22 C CB 0.680 27.976 27.740 -0.741 0.000 2.686 22 C HN 0.957 nan 8.230 nan 0.000 0.609 23 S N 2.280 117.929 115.700 -0.085 0.000 2.383 23 S HA -0.018 4.453 4.470 0.002 0.000 0.227 23 S C 0.831 175.478 174.600 0.078 0.000 1.026 23 S CA 1.197 59.408 58.200 0.017 0.000 0.981 23 S CB -0.096 63.101 63.200 -0.006 0.000 0.818 23 S HN 0.826 nan 8.310 nan 0.000 0.472 24 R N -1.085 119.450 120.500 0.058 0.000 2.837 24 R HA 0.386 4.727 4.340 0.002 0.000 0.271 24 R C 0.301 176.751 176.300 0.250 0.000 0.993 24 R CA -0.490 55.705 56.100 0.159 0.000 0.931 24 R CB 0.357 30.724 30.300 0.111 0.000 1.206 24 R HN 0.279 nan 8.270 nan 0.000 0.474 25 H N 0.638 119.839 119.070 0.218 0.000 2.546 25 H HA 0.113 4.670 4.556 0.002 0.000 0.277 25 H C -0.438 174.991 175.328 0.167 0.000 1.004 25 H CA 0.754 56.963 56.048 0.268 0.000 1.231 25 H CB 0.342 30.222 29.762 0.197 0.000 1.382 25 H HN 0.370 nan 8.280 nan 0.000 0.580 26 R N -0.085 120.542 120.500 0.212 0.000 2.409 26 R HA 0.434 4.775 4.340 0.002 0.000 0.313 26 R C 0.073 176.404 176.300 0.052 0.000 0.953 26 R CA -0.465 55.701 56.100 0.109 0.000 0.849 26 R CB 1.067 31.486 30.300 0.199 0.000 1.171 26 R HN 0.147 nan 8.270 nan 0.000 0.458 27 G N 2.241 111.072 108.800 0.052 0.000 2.562 27 G HA2 0.159 4.120 3.960 0.002 0.000 0.233 27 G HA3 0.159 4.120 3.960 0.002 0.000 0.233 27 G C -0.612 174.374 174.900 0.144 0.000 1.266 27 G CA -0.293 44.897 45.100 0.150 0.000 0.852 27 G HN 0.431 nan 8.290 nan 0.000 0.581 28 K N 1.344 121.843 120.400 0.166 0.000 2.637 28 K HA 0.285 4.606 4.320 0.002 0.000 0.248 28 K C -0.435 176.260 176.600 0.160 0.000 0.971 28 K CA -0.549 55.794 56.287 0.093 0.000 0.858 28 K CB 1.648 34.133 32.500 -0.024 0.000 1.170 28 K HN 0.299 nan 8.250 nan 0.000 0.443 29 V N 4.352 124.312 119.914 0.076 0.000 2.521 29 V HA 0.075 4.196 4.120 0.002 0.000 0.286 29 V C 1.314 177.241 176.094 -0.280 0.000 1.034 29 V CA -0.227 62.008 62.300 -0.109 0.000 1.045 29 V CB 0.504 32.194 31.823 -0.221 0.000 0.974 29 V HN 0.673 nan 8.190 nan 0.000 0.480 30 K N 2.071 122.312 120.400 -0.265 0.000 2.404 30 K HA 0.361 4.682 4.320 0.002 0.000 0.194 30 K C 0.422 176.784 176.600 -0.396 0.000 1.023 30 K CA 0.373 56.507 56.287 -0.255 0.000 1.094 30 K CB 0.540 32.968 32.500 -0.121 0.000 0.841 30 K HN 0.595 nan 8.250 nan 0.000 0.523 31 S N -1.184 114.110 115.700 -0.677 0.000 2.615 31 S HA 0.648 5.119 4.470 0.002 0.000 0.268 31 S C -1.852 172.272 174.600 -0.793 0.000 1.146 31 S CA -0.963 56.877 58.200 -0.598 0.000 0.818 31 S CB 0.461 63.523 63.200 -0.231 0.000 1.111 31 S HN 0.162 nan 8.310 nan 0.000 0.465 32 F N 1.697 121.636 119.950 -0.018 0.000 2.629 32 F HA 0.603 5.131 4.527 0.002 0.000 0.316 32 F C -1.957 173.832 175.800 -0.019 0.000 1.081 32 F CA -1.891 56.099 58.000 -0.016 0.000 0.954 32 F CB 1.792 40.776 39.000 -0.027 0.000 1.337 32 F HN 0.396 nan 8.300 nan 0.000 0.474 33 P HA 0.001 nan 4.420 nan 0.000 0.270 33 P C -1.237 176.103 177.300 0.066 0.000 1.227 33 P CA -0.312 62.839 63.100 0.085 0.000 0.788 33 P CB 0.947 32.673 31.700 0.044 0.000 0.926 34 K N 0.997 121.413 120.400 0.026 0.000 2.144 34 K HA 0.110 4.431 4.320 0.002 0.000 0.270 34 K C -0.521 176.074 176.600 -0.008 0.000 1.005 34 K CA -0.477 55.819 56.287 0.015 0.000 0.932 34 K CB 0.123 32.628 32.500 0.008 0.000 1.021 34 K HN 0.295 nan 8.250 nan 0.000 0.462 35 D N 2.923 123.317 120.400 -0.010 0.000 2.419 35 D HA -0.044 4.597 4.640 0.002 0.000 0.281 35 D C -0.463 175.826 176.300 -0.018 0.000 1.398 35 D CA 1.018 55.006 54.000 -0.019 0.000 1.047 35 D CB 0.225 41.014 40.800 -0.019 0.000 1.115 35 D HN 0.369 nan 8.370 nan 0.000 0.540 36 D N 1.700 122.087 120.400 -0.021 0.000 2.567 36 D HA 0.062 4.703 4.640 0.002 0.000 0.268 36 D C 0.222 176.515 176.300 -0.011 0.000 1.448 36 D CA -0.054 53.935 54.000 -0.018 0.000 0.811 36 D CB 0.816 41.605 40.800 -0.019 0.000 1.192 36 D HN 0.376 nan 8.370 nan 0.000 0.488 37 Q N -0.543 119.260 119.800 0.006 0.000 2.965 37 Q HA 0.234 4.575 4.340 0.002 0.000 0.379 37 Q C -0.893 175.141 176.000 0.057 0.000 0.727 37 Q CA -0.483 55.351 55.803 0.051 0.000 0.883 37 Q CB 1.339 30.122 28.738 0.075 0.000 1.233 37 Q HN -0.181 nan 8.270 nan 0.000 0.464 38 Q N 1.565 121.422 119.800 0.096 0.000 2.395 38 Q HA 0.096 4.437 4.340 0.002 0.000 0.271 38 Q C -0.849 175.051 176.000 -0.167 0.000 1.026 38 Q CA 0.497 56.219 55.803 -0.135 0.000 0.900 38 Q CB 0.624 29.136 28.738 -0.377 0.000 1.266 38 Q HN 0.300 nan 8.270 nan 0.000 0.430 39 K N 2.374 122.578 120.400 -0.326 0.000 2.457 39 K HA -0.087 4.234 4.320 0.002 0.000 0.269 39 K C -1.791 174.637 176.600 -0.287 0.000 0.969 39 K CA -0.485 55.572 56.287 -0.383 0.000 0.921 39 K CB -0.512 31.476 32.500 -0.853 0.000 0.940 39 K HN 0.305 nan 8.250 nan 0.000 0.517 40 P HA -0.208 nan 4.420 nan 0.000 0.286 40 P C 0.391 177.426 177.300 -0.441 0.000 1.402 40 P CA 0.550 63.551 63.100 -0.166 0.000 0.755 40 P CB -0.487 31.191 31.700 -0.038 0.000 1.377 41 C N -0.868 118.076 119.300 -0.593 0.000 2.425 41 C HA -0.134 4.327 4.460 0.002 0.000 0.277 41 C C 1.445 176.158 174.990 -0.460 0.000 1.280 41 C CA 0.514 58.947 59.018 -0.976 0.000 1.744 41 C CB -1.642 25.772 27.740 -0.542 0.000 1.989 41 C HN 0.307 nan 8.230 nan 0.000 0.491 42 H N 1.764 120.667 119.070 -0.279 0.000 3.629 42 H HA 0.222 4.779 4.556 0.002 0.000 0.245 42 H C 0.325 175.540 175.328 -0.188 0.000 1.599 42 H CA 0.213 56.135 56.048 -0.211 0.000 1.557 42 H CB -0.957 28.701 29.762 -0.173 0.000 1.823 42 H HN 0.520 nan 8.280 nan 0.000 0.614 43 L N 1.031 122.230 121.223 -0.040 0.000 2.525 43 L HA -0.086 4.255 4.340 0.002 0.000 0.278 43 L C 1.729 178.543 176.870 -0.092 0.000 1.218 43 L CA 0.370 55.189 54.840 -0.035 0.000 0.878 43 L CB 0.631 42.729 42.059 0.064 0.000 1.127 43 L HN 0.413 nan 8.230 nan 0.000 0.492 44 T N 2.262 116.742 114.554 -0.123 0.000 3.107 44 T HA 0.372 4.723 4.350 0.002 0.000 0.249 44 T C 0.121 174.819 174.700 -0.003 0.000 1.096 44 T CA 0.598 62.623 62.100 -0.125 0.000 1.012 44 T CB -0.017 68.710 68.868 -0.235 0.000 0.977 44 T HN 0.697 nan 8.240 nan 0.000 0.527 45 A N 0.015 122.862 122.820 0.044 0.000 2.610 45 A HA 0.716 5.037 4.320 0.002 0.000 0.291 45 A C -2.010 175.763 177.584 0.315 0.000 1.086 45 A CA -0.714 51.457 52.037 0.223 0.000 0.677 45 A CB 1.070 20.211 19.000 0.235 0.000 1.278 45 A HN 0.235 nan 8.150 nan 0.000 0.414 46 F N -0.831 119.265 119.950 0.244 0.000 2.685 46 F HA 0.824 5.351 4.527 0.002 0.000 0.315 46 F C -1.522 174.374 175.800 0.161 0.000 1.126 46 F CA -0.743 57.382 58.000 0.208 0.000 0.950 46 F CB 1.698 40.887 39.000 0.314 0.000 1.360 46 F HN 0.598 nan 8.300 nan 0.000 0.469 47 L N 0.954 122.099 121.223 -0.129 0.000 2.309 47 L HA 0.971 5.312 4.340 0.002 0.000 0.261 47 L C -0.184 176.686 176.870 0.000 0.000 1.021 47 L CA -0.211 54.575 54.840 -0.090 0.000 0.823 47 L CB 2.255 44.194 42.059 -0.201 0.000 1.366 47 L HN 0.773 nan 8.230 nan 0.000 0.423 48 G N -0.721 108.027 108.800 -0.086 0.000 2.706 48 G HA2 0.517 4.478 3.960 0.002 0.000 0.307 48 G HA3 0.517 4.478 3.960 0.002 0.000 0.307 48 G C -2.257 172.438 174.900 -0.342 0.000 1.307 48 G CA -0.326 44.760 45.100 -0.023 0.000 0.790 48 G HN 0.206 nan 8.290 nan 0.000 0.503 49 Y N 0.177 120.512 120.300 0.058 0.000 2.391 49 Y HA 0.521 5.072 4.550 0.002 0.000 0.341 49 Y C 0.467 176.371 175.900 0.007 0.000 0.965 49 Y CA -0.786 57.347 58.100 0.054 0.000 1.067 49 Y CB 2.413 40.949 38.460 0.127 0.000 1.199 49 Y HN 0.446 nan 8.280 nan 0.000 0.450 50 K N 2.128 122.572 120.400 0.073 0.000 2.402 50 K HA 0.370 4.691 4.320 0.002 0.000 0.285 50 K C 0.587 177.075 176.600 -0.186 0.000 1.054 50 K CA 0.389 56.642 56.287 -0.056 0.000 1.001 50 K CB 0.606 33.078 32.500 -0.047 0.000 0.946 50 K HN 0.935 nan 8.250 nan 0.000 0.473 51 A N 3.894 126.382 122.820 -0.554 0.000 1.903 51 A HA 0.247 4.568 4.320 0.002 0.000 0.213 51 A C 1.025 178.065 177.584 -0.907 0.000 1.185 51 A CA 1.437 52.700 52.037 -1.291 0.000 0.628 51 A CB -0.172 17.842 19.000 -1.644 0.000 0.830 51 A HN 0.915 nan 8.150 nan 0.000 0.446 52 G N -2.179 106.228 108.800 -0.656 0.000 2.566 52 G HA2 0.426 4.387 3.960 0.002 0.000 0.138 52 G HA3 0.426 4.387 3.960 0.002 0.000 0.138 52 G C -1.062 173.738 174.900 -0.166 0.000 1.133 52 G CA -0.206 44.719 45.100 -0.290 0.000 1.037 52 G HN 0.181 nan 8.290 nan 0.000 0.491 53 M N 0.868 120.488 119.600 0.033 0.000 2.470 53 M HA 0.585 5.066 4.480 0.002 0.000 0.285 53 M C 0.039 176.468 176.300 0.216 0.000 1.213 53 M CA -0.494 54.852 55.300 0.076 0.000 0.901 53 M CB 2.730 35.366 32.600 0.059 0.000 1.718 53 M HN 1.045 nan 8.290 nan 0.000 0.469 54 T N -2.110 112.542 114.554 0.163 0.000 2.570 54 T HA 0.723 5.074 4.350 0.002 0.000 0.239 54 T C -1.202 173.604 174.700 0.176 0.000 0.829 54 T CA -0.559 61.645 62.100 0.174 0.000 1.264 54 T CB 1.863 70.843 68.868 0.187 0.000 1.546 54 T HN 0.886 nan 8.240 nan 0.000 0.465 55 H N -0.880 118.194 119.070 0.006 0.000 2.984 55 H HA 0.629 5.186 4.556 0.002 0.000 0.298 55 H C -1.913 173.399 175.328 -0.027 0.000 1.378 55 H CA -0.573 55.462 56.048 -0.022 0.000 1.241 55 H CB 1.130 30.869 29.762 -0.038 0.000 1.894 55 H HN 0.996 nan 8.280 nan 0.000 0.511 56 I N 0.606 120.974 120.570 -0.337 0.000 3.006 56 I HA 0.675 4.846 4.170 0.002 0.000 0.306 56 I C -1.469 174.413 176.117 -0.391 0.000 1.250 56 I CA -1.308 59.840 61.300 -0.252 0.000 0.996 56 I CB 2.238 40.063 38.000 -0.291 0.000 1.261 56 I HN 0.341 nan 8.210 nan 0.000 0.442 57 V N 3.243 123.044 119.914 -0.188 0.000 2.581 57 V HA 0.726 4.847 4.120 0.002 0.000 0.303 57 V C -0.234 175.693 176.094 -0.278 0.000 1.041 57 V CA -0.536 61.630 62.300 -0.222 0.000 0.907 57 V CB 1.879 33.603 31.823 -0.165 0.000 0.994 57 V HN 0.694 nan 8.190 nan 0.000 0.442 58 R N 1.912 122.248 120.500 -0.272 0.000 2.740 58 R HA 0.388 4.729 4.340 0.002 0.000 0.273 58 R C -0.560 175.632 176.300 -0.180 0.000 0.998 58 R CA -0.752 55.205 56.100 -0.238 0.000 0.900 58 R CB 1.793 31.925 30.300 -0.280 0.000 1.223 58 R HN 0.789 nan 8.270 nan 0.000 0.466 59 E N 3.062 123.181 120.200 -0.135 0.000 2.110 59 E HA 0.169 4.520 4.350 0.002 0.000 0.300 59 E C 0.257 176.827 176.600 -0.050 0.000 1.278 59 E CA -0.202 56.141 56.400 -0.095 0.000 1.365 59 E CB -0.240 29.406 29.700 -0.089 0.000 1.283 59 E HN 0.437 nan 8.360 nan 0.000 0.490 60 V N 1.472 121.363 119.914 -0.038 0.000 2.180 60 V HA -0.361 3.760 4.120 0.002 0.000 0.132 60 V C -0.082 176.021 176.094 0.016 0.000 2.567 60 V CA 1.281 63.585 62.300 0.005 0.000 1.712 60 V CB -0.615 31.224 31.823 0.026 0.000 1.254 60 V HN 0.780 nan 8.190 nan 0.000 0.453 61 E N -0.892 119.321 120.200 0.022 0.000 4.021 61 E HA 0.571 4.922 4.350 0.002 0.000 0.369 61 E C -0.681 175.881 176.600 -0.064 0.000 1.087 61 E CA -0.223 56.161 56.400 -0.028 0.000 0.852 61 E CB 1.064 30.743 29.700 -0.035 0.000 1.204 61 E HN 0.720 nan 8.360 nan 0.000 0.536 62 K N 1.452 121.699 120.400 -0.256 0.000 2.303 62 K HA 0.593 4.914 4.320 0.002 0.000 0.258 62 K C -2.418 173.650 176.600 -0.887 0.000 0.846 62 K CA -1.304 54.675 56.287 -0.514 0.000 0.686 62 K CB 1.909 34.144 32.500 -0.442 0.000 1.425 62 K HN 0.295 nan 8.250 nan 0.000 0.345 63 P HA 0.087 nan 4.420 nan 0.000 0.535 63 P C 0.592 177.842 177.300 -0.084 0.000 1.060 63 P CA 0.246 63.089 63.100 -0.428 0.000 2.507 63 P CB 0.753 32.341 31.700 -0.187 0.000 1.143 64 G N 1.425 110.198 108.800 -0.045 0.000 2.433 64 G HA2 -0.105 3.856 3.960 0.002 0.000 0.216 64 G HA3 -0.105 3.856 3.960 0.002 0.000 0.216 64 G C 0.959 175.935 174.900 0.127 0.000 1.186 64 G CA 1.480 46.609 45.100 0.048 0.000 0.779 64 G HN 0.541 nan 8.290 nan 0.000 0.543 65 S N -0.520 115.326 115.700 0.243 0.000 2.652 65 S HA 0.341 4.812 4.470 0.002 0.000 0.267 65 S C 1.418 176.069 174.600 0.085 0.000 1.201 65 S CA -0.313 57.967 58.200 0.133 0.000 0.996 65 S CB 1.125 64.362 63.200 0.061 0.000 1.054 65 S HN 0.107 nan 8.310 nan 0.000 0.561 66 K N -0.245 120.140 120.400 -0.024 0.000 1.963 66 K HA -0.005 4.316 4.320 0.002 0.000 0.216 66 K C 1.071 177.586 176.600 -0.142 0.000 1.045 66 K CA 0.656 56.910 56.287 -0.056 0.000 0.954 66 K CB -1.400 31.075 32.500 -0.041 0.000 0.732 66 K HN 0.645 nan 8.250 nan 0.000 0.442 67 L N 2.204 123.282 121.223 -0.243 0.000 2.540 67 L HA -0.008 4.333 4.340 0.002 0.000 0.276 67 L C -0.140 176.387 176.870 -0.571 0.000 1.212 67 L CA 0.869 55.531 54.840 -0.297 0.000 0.893 67 L CB 0.058 42.035 42.059 -0.137 0.000 1.138 67 L HN 0.216 nan 8.230 nan 0.000 0.491 68 H N 2.596 121.655 119.070 -0.019 0.000 2.984 68 H HA 0.507 5.064 4.556 0.002 0.000 0.277 68 H C -0.469 174.844 175.328 -0.026 0.000 1.502 68 H CA -0.420 55.616 56.048 -0.020 0.000 1.195 68 H CB 1.037 30.790 29.762 -0.015 0.000 1.866 68 H HN 0.648 nan 8.280 nan 0.000 0.594 69 K N 0.580 121.096 120.400 0.193 0.000 2.046 69 K HA -0.303 4.018 4.320 0.002 0.000 0.561 69 K C -0.547 176.073 176.600 0.034 0.000 1.572 69 K CA 1.543 57.872 56.287 0.070 0.000 1.141 69 K CB -0.164 32.358 32.500 0.037 0.000 1.777 69 K HN 0.777 nan 8.250 nan 0.000 0.753 70 K N -0.736 119.659 120.400 -0.008 0.000 10.560 70 K HA -0.081 4.240 4.320 0.002 0.000 1.172 70 K C -1.246 175.319 176.600 -0.059 0.000 2.467 70 K CA 0.154 56.420 56.287 -0.036 0.000 0.772 70 K CB -0.292 32.188 32.500 -0.033 0.000 1.387 70 K HN 0.570 nan 8.250 nan 0.000 0.434 71 E N 0.826 120.969 120.200 -0.094 0.000 2.413 71 E HA 0.151 4.502 4.350 0.002 0.000 0.263 71 E C -0.269 176.272 176.600 -0.098 0.000 1.015 71 E CA 0.499 56.823 56.400 -0.128 0.000 0.916 71 E CB 1.356 30.964 29.700 -0.154 0.000 0.947 71 E HN 0.416 nan 8.360 nan 0.000 0.440 72 T N 1.160 115.645 114.554 -0.115 0.000 2.923 72 T HA 0.253 4.604 4.350 0.002 0.000 0.311 72 T C -0.409 174.200 174.700 -0.152 0.000 1.183 72 T CA -0.748 61.290 62.100 -0.104 0.000 1.020 72 T CB 0.611 69.437 68.868 -0.071 0.000 1.165 72 T HN 0.706 nan 8.240 nan 0.000 0.482 73 C N 3.127 122.344 119.300 -0.139 0.000 2.605 73 C HA 0.846 5.307 4.460 0.002 0.000 0.404 73 C C 0.009 174.860 174.990 -0.232 0.000 1.284 73 C CA -0.320 58.542 59.018 -0.260 0.000 2.199 73 C CB -0.664 26.895 27.740 -0.302 0.000 2.647 73 C HN 0.921 nan 8.230 nan 0.000 0.604 74 E N 0.558 120.562 120.200 -0.326 0.000 2.390 74 E HA 0.590 4.941 4.350 0.002 0.000 0.277 74 E C -0.938 175.534 176.600 -0.213 0.000 0.939 74 E CA -0.632 55.660 56.400 -0.181 0.000 0.769 74 E CB 2.238 31.850 29.700 -0.147 0.000 1.251 74 E HN 1.048 nan 8.360 nan 0.000 0.450 75 A N 1.455 124.249 122.820 -0.044 0.000 2.327 75 A HA 0.580 4.901 4.320 0.002 0.000 0.283 75 A C -0.663 176.948 177.584 0.045 0.000 1.127 75 A CA -0.370 51.688 52.037 0.034 0.000 0.810 75 A CB 0.941 19.987 19.000 0.077 0.000 1.066 75 A HN 0.269 nan 8.150 nan 0.000 0.492 76 V N 1.748 121.699 119.914 0.062 0.000 2.656 76 V HA 0.491 4.612 4.120 0.002 0.000 0.307 76 V C 0.033 176.153 176.094 0.043 0.000 1.051 76 V CA -0.304 62.035 62.300 0.064 0.000 0.893 76 V CB 2.443 34.298 31.823 0.054 0.000 0.999 76 V HN 0.994 nan 8.190 nan 0.000 0.426 77 T N 6.427 120.991 114.554 0.016 0.000 2.767 77 T HA 0.479 4.830 4.350 0.002 0.000 0.288 77 T C -0.219 174.445 174.700 -0.061 0.000 0.963 77 T CA 0.090 62.170 62.100 -0.034 0.000 1.019 77 T CB 0.802 69.642 68.868 -0.046 0.000 0.923 77 T HN 0.551 nan 8.240 nan 0.000 0.468 78 I N 5.088 125.571 120.570 -0.145 0.000 2.365 78 I HA 0.507 4.678 4.170 0.002 0.000 0.291 78 I C -0.923 175.053 176.117 -0.236 0.000 1.004 78 I CA -0.665 60.517 61.300 -0.196 0.000 1.311 78 I CB 0.358 38.171 38.000 -0.311 0.000 1.401 78 I HN 0.578 nan 8.210 nan 0.000 0.491 79 I N 6.974 127.479 120.570 -0.107 0.000 2.465 79 I HA 0.337 4.508 4.170 0.002 0.000 0.291 79 I C -0.383 175.757 176.117 0.038 0.000 1.014 79 I CA -0.752 60.516 61.300 -0.054 0.000 1.093 79 I CB 1.810 39.810 38.000 -0.000 0.000 1.267 79 I HN 0.533 nan 8.210 nan 0.000 0.431 80 E N 4.087 124.336 120.200 0.082 0.000 2.223 80 E HA 0.214 4.565 4.350 0.002 0.000 0.282 80 E C -0.392 176.362 176.600 0.255 0.000 1.046 80 E CA -0.113 56.405 56.400 0.197 0.000 0.857 80 E CB 1.026 30.875 29.700 0.249 0.000 1.055 80 E HN 0.606 nan 8.360 nan 0.000 0.409 81 T N 1.081 115.784 114.554 0.248 0.000 3.466 81 T HA 0.280 4.631 4.350 0.002 0.000 0.297 81 T C -2.349 172.543 174.700 0.318 0.000 1.640 81 T CA -1.878 60.407 62.100 0.309 0.000 1.631 81 T CB 0.345 69.406 68.868 0.322 0.000 0.928 81 T HN 0.199 nan 8.240 nan 0.000 0.688 82 P HA 0.262 nan 4.420 nan 0.000 0.271 82 P C -2.662 174.786 177.300 0.248 0.000 1.233 82 P CA -1.322 61.902 63.100 0.207 0.000 0.789 82 P CB -0.123 31.672 31.700 0.157 0.000 0.951 83 P HA 0.215 nan 4.420 nan 0.000 0.275 83 P C -0.582 176.784 177.300 0.109 0.000 1.227 83 P CA 0.376 63.620 63.100 0.240 0.000 0.781 83 P CB 0.545 32.332 31.700 0.145 0.000 0.906 84 L N 2.454 123.715 121.223 0.064 0.000 2.346 84 L HA 0.420 4.761 4.340 0.002 0.000 0.276 84 L C 0.035 176.819 176.870 -0.144 0.000 1.006 84 L CA -1.401 53.326 54.840 -0.189 0.000 0.817 84 L CB 2.067 43.830 42.059 -0.495 0.000 1.272 84 L HN 0.063 nan 8.230 nan 0.000 0.421 85 V N 3.773 123.522 119.914 -0.275 0.000 2.372 85 V HA 0.157 4.278 4.120 0.002 0.000 0.261 85 V C 0.442 176.505 176.094 -0.051 0.000 1.055 85 V CA -0.302 61.940 62.300 -0.097 0.000 0.930 85 V CB 1.053 32.910 31.823 0.057 0.000 1.031 85 V HN 0.598 nan 8.190 nan 0.000 0.479 86 I N 5.869 126.448 120.570 0.015 0.000 2.574 86 I HA 0.037 4.208 4.170 0.002 0.000 0.291 86 I C 1.101 177.261 176.117 0.072 0.000 1.131 86 I CA 0.447 61.778 61.300 0.052 0.000 1.352 86 I CB 0.933 39.002 38.000 0.114 0.000 1.431 86 I HN 0.540 nan 8.210 nan 0.000 0.543 87 V N 7.330 127.248 119.914 0.007 0.000 2.599 87 V HA 0.404 4.525 4.120 0.002 0.000 0.245 87 V C 0.889 176.821 176.094 -0.270 0.000 1.046 87 V CA 1.497 63.778 62.300 -0.032 0.000 1.065 87 V CB 0.081 31.897 31.823 -0.012 0.000 0.703 87 V HN 0.832 nan 8.190 nan 0.000 0.464 88 G N -0.144 108.361 108.800 -0.492 0.000 2.720 88 G HA2 0.501 4.462 3.960 0.002 0.000 0.295 88 G HA3 0.501 4.462 3.960 0.002 0.000 0.295 88 G C -2.074 172.431 174.900 -0.659 0.000 1.437 88 G CA -0.466 44.064 45.100 -0.950 0.000 0.886 88 G HN 0.088 nan 8.290 nan 0.000 0.509 89 L N 2.369 123.124 121.223 -0.780 0.000 2.265 89 L HA 0.614 4.955 4.340 0.002 0.000 0.289 89 L C -0.477 176.239 176.870 -0.258 0.000 1.033 89 L CA -0.508 54.120 54.840 -0.352 0.000 0.814 89 L CB 0.931 42.834 42.059 -0.260 0.000 1.203 89 L HN 0.218 nan 8.230 nan 0.000 0.423 90 V N 5.054 124.909 119.914 -0.099 0.000 2.407 90 V HA 0.509 4.630 4.120 0.002 0.000 0.278 90 V C 0.554 176.719 176.094 0.119 0.000 1.037 90 V CA -0.627 61.672 62.300 -0.001 0.000 0.900 90 V CB 1.495 33.342 31.823 0.039 0.000 0.983 90 V HN 0.905 nan 8.190 nan 0.000 0.459 91 A N 5.684 128.545 122.820 0.069 0.000 2.273 91 A HA 0.682 5.003 4.320 0.002 0.000 0.320 91 A C -1.032 176.615 177.584 0.105 0.000 1.358 91 A CA -0.312 51.798 52.037 0.122 0.000 0.910 91 A CB -0.027 19.034 19.000 0.101 0.000 1.159 91 A HN 0.710 nan 8.150 nan 0.000 0.526 92 Y N 1.518 121.849 120.300 0.052 0.000 2.326 92 Y HA 0.387 4.938 4.550 0.002 0.000 0.337 92 Y C 0.532 176.466 175.900 0.057 0.000 1.023 92 Y CA -0.149 57.983 58.100 0.053 0.000 1.143 92 Y CB 1.756 40.248 38.460 0.055 0.000 1.183 92 Y HN 0.431 nan 8.280 nan 0.000 0.485 93 V N 6.751 126.787 119.914 0.202 0.000 2.498 93 V HA 0.236 4.357 4.120 0.002 0.000 0.279 93 V C -0.331 175.849 176.094 0.143 0.000 1.048 93 V CA -1.028 61.359 62.300 0.145 0.000 0.967 93 V CB 0.545 32.425 31.823 0.096 0.000 0.988 93 V HN 0.674 nan 8.190 nan 0.000 0.473 94 K N 5.042 125.510 120.400 0.113 0.000 2.412 94 K HA 0.241 4.562 4.320 0.002 0.000 0.284 94 K C -0.295 176.349 176.600 0.074 0.000 1.046 94 K CA 0.123 56.464 56.287 0.090 0.000 0.999 94 K CB 0.655 33.197 32.500 0.071 0.000 0.941 94 K HN 0.811 nan 8.250 nan 0.000 0.474 95 T N -0.664 113.929 114.554 0.066 0.000 2.906 95 T HA 0.480 4.831 4.350 0.002 0.000 0.295 95 T C -2.395 172.330 174.700 0.041 0.000 1.075 95 T CA -1.674 60.456 62.100 0.050 0.000 1.005 95 T CB 1.819 70.713 68.868 0.045 0.000 1.136 95 T HN 0.460 nan 8.240 nan 0.000 0.498 96 P HA 0.406 nan 4.420 nan 0.000 0.243 96 P C 0.014 177.330 177.300 0.026 0.000 1.668 96 P CA -0.268 62.848 63.100 0.027 0.000 0.898 96 P CB -0.165 31.548 31.700 0.022 0.000 1.637 97 R N -0.206 120.313 120.500 0.031 0.000 2.592 97 R HA 0.467 4.808 4.340 0.002 0.000 0.439 97 R C 0.583 176.907 176.300 0.040 0.000 0.995 97 R CA 0.469 56.587 56.100 0.030 0.000 1.141 97 R CB 0.479 30.795 30.300 0.026 0.000 1.495 97 R HN 0.302 nan 8.270 nan 0.000 0.579 98 G N 0.355 109.183 108.800 0.047 0.000 2.756 98 G HA2 -0.238 3.723 3.960 0.002 0.000 0.678 98 G HA3 -0.238 3.723 3.960 0.002 0.000 0.678 98 G C -0.633 174.322 174.900 0.091 0.000 1.349 98 G CA -0.752 44.386 45.100 0.063 0.000 0.847 98 G HN 0.108 nan 8.290 nan 0.000 0.548 99 L N 0.242 121.541 121.223 0.127 0.000 2.461 99 L HA 0.533 4.874 4.340 0.002 0.000 0.272 99 L C 1.031 178.046 176.870 0.242 0.000 1.197 99 L CA -0.174 54.798 54.840 0.221 0.000 0.836 99 L CB 0.299 42.505 42.059 0.245 0.000 1.105 99 L HN 0.508 nan 8.230 nan 0.000 0.477 100 R N 0.963 121.585 120.500 0.205 0.000 2.538 100 R HA 0.271 4.612 4.340 0.002 0.000 0.292 100 R C -0.521 175.696 176.300 -0.138 0.000 1.008 100 R CA -0.600 55.528 56.100 0.047 0.000 0.896 100 R CB 2.045 32.357 30.300 0.020 0.000 1.187 100 R HN 0.690 nan 8.270 nan 0.000 0.440 101 T N 1.866 116.128 114.554 -0.485 0.000 2.918 101 T HA 0.247 4.598 4.350 0.002 0.000 0.302 101 T C 1.267 175.818 174.700 -0.248 0.000 1.045 101 T CA -0.127 61.572 62.100 -0.667 0.000 1.114 101 T CB 0.452 68.767 68.868 -0.921 0.000 0.965 101 T HN 0.521 nan 8.240 nan 0.000 0.540 102 L N 3.224 124.360 121.223 -0.146 0.000 2.537 102 L HA 0.478 4.819 4.340 0.002 0.000 0.224 102 L C 1.209 178.074 176.870 -0.008 0.000 1.065 102 L CA -0.168 54.644 54.840 -0.046 0.000 0.860 102 L CB 0.002 42.064 42.059 0.004 0.000 1.086 102 L HN 0.756 nan 8.230 nan 0.000 0.482 103 N N -0.947 117.751 118.700 -0.002 0.000 5.297 103 N HA -0.056 4.685 4.740 0.002 0.000 0.192 103 N C -1.842 173.699 175.510 0.051 0.000 1.119 103 N CA 0.016 53.099 53.050 0.056 0.000 0.829 103 N CB 0.948 39.484 38.487 0.082 0.000 1.577 103 N HN -0.137 nan 8.380 nan 0.000 0.541 104 S N 1.280 117.039 115.700 0.100 0.000 2.575 104 S HA 0.645 5.116 4.470 0.002 0.000 0.278 104 S C -1.434 173.145 174.600 -0.034 0.000 1.139 104 S CA -0.414 57.779 58.200 -0.012 0.000 0.954 104 S CB 1.282 64.540 63.200 0.097 0.000 1.054 104 S HN 0.340 nan 8.310 nan 0.000 0.483 105 V N 4.595 124.280 119.914 -0.381 0.000 2.435 105 V HA 0.597 4.718 4.120 0.002 0.000 0.290 105 V C -1.045 174.445 176.094 -1.008 0.000 1.030 105 V CA -0.501 61.537 62.300 -0.437 0.000 0.881 105 V CB 1.228 32.795 31.823 -0.427 0.000 0.983 105 V HN 0.892 nan 8.190 nan 0.000 0.445 106 W N 2.316 123.350 121.300 -0.443 0.000 2.632 106 W HA 0.764 5.425 4.660 0.002 0.000 0.328 106 W C 0.419 176.909 176.519 -0.047 0.000 1.044 106 W CA -0.473 56.688 57.345 -0.307 0.000 1.225 106 W CB 1.529 30.930 29.460 -0.099 0.000 1.396 106 W HN 0.732 nan 8.180 nan 0.000 0.499 107 A N 1.518 124.501 122.820 0.271 0.000 2.504 107 A HA -0.057 4.264 4.320 0.002 0.000 0.242 107 A C 1.264 178.960 177.584 0.187 0.000 1.100 107 A CA 0.240 52.495 52.037 0.362 0.000 0.786 107 A CB 0.339 19.535 19.000 0.326 0.000 1.050 107 A HN 0.846 nan 8.150 nan 0.000 0.512 108 Q N -0.700 119.113 119.800 0.022 0.000 2.435 108 Q HA -0.047 4.294 4.340 0.002 0.000 0.207 108 Q C -0.507 175.123 176.000 -0.617 0.000 0.956 108 Q CA 0.810 56.425 55.803 -0.313 0.000 0.917 108 Q CB 0.065 28.539 28.738 -0.439 0.000 0.997 108 Q HN 0.781 nan 8.270 nan 0.000 0.497 109 H N 0.152 119.290 119.070 0.113 0.000 2.808 109 H HA 0.300 4.857 4.556 0.002 0.000 0.268 109 H C -1.201 174.171 175.328 0.074 0.000 1.306 109 H CA -0.254 55.838 56.048 0.072 0.000 1.565 109 H CB 0.213 30.007 29.762 0.053 0.000 1.632 109 H HN 0.112 nan 8.280 nan 0.000 0.525 110 L N 0.765 122.054 121.223 0.109 0.000 2.346 110 L HA 0.364 4.705 4.340 0.002 0.000 0.274 110 L C 0.750 177.586 176.870 -0.056 0.000 1.007 110 L CA -0.388 54.464 54.840 0.020 0.000 0.818 110 L CB 2.300 44.332 42.059 -0.045 0.000 1.284 110 L HN 0.415 nan 8.230 nan 0.000 0.424 111 S N 0.105 115.748 115.700 -0.096 0.000 2.389 111 S HA 0.014 4.485 4.470 0.002 0.000 0.261 111 S C 0.613 175.134 174.600 -0.130 0.000 0.992 111 S CA -0.024 58.119 58.200 -0.095 0.000 1.497 111 S CB 0.328 63.528 63.200 0.001 0.000 1.217 111 S HN 0.773 nan 8.310 nan 0.000 0.633 112 E N 1.598 121.709 120.200 -0.149 0.000 2.364 112 E HA 0.166 4.517 4.350 0.002 0.000 0.203 112 E C 0.828 177.264 176.600 -0.273 0.000 0.888 112 E CA 1.319 57.614 56.400 -0.175 0.000 0.989 112 E CB -0.052 29.586 29.700 -0.102 0.000 0.985 112 E HN 0.431 nan 8.360 nan 0.000 0.499 113 D N 0.414 120.628 120.400 -0.309 0.000 2.117 113 D HA -0.162 4.479 4.640 0.002 0.000 0.197 113 D C 1.922 177.904 176.300 -0.530 0.000 0.987 113 D CA 1.984 55.687 54.000 -0.495 0.000 0.829 113 D CB -0.279 40.165 40.800 -0.593 0.000 0.961 113 D HN 0.279 nan 8.370 nan 0.000 0.460 114 V N -0.994 118.601 119.914 -0.531 0.000 3.041 114 V HA 0.016 4.137 4.120 0.002 0.000 0.260 114 V C 1.829 177.399 176.094 -0.873 0.000 1.105 114 V CA 0.823 62.715 62.300 -0.679 0.000 1.125 114 V CB -0.435 30.737 31.823 -1.084 0.000 0.730 114 V HN 0.047 nan 8.190 nan 0.000 0.479 115 R N 0.459 120.395 120.500 -0.939 0.000 2.200 115 R HA 0.158 4.499 4.340 0.002 0.000 0.208 115 R C 2.161 177.854 176.300 -1.011 0.000 1.033 115 R CA 0.394 55.482 56.100 -1.687 0.000 1.000 115 R CB -0.499 29.335 30.300 -0.777 0.000 0.906 115 R HN 0.429 nan 8.270 nan 0.000 0.462 116 R N 0.694 120.890 120.500 -0.508 0.000 2.127 116 R HA 0.100 4.441 4.340 0.002 0.000 0.217 116 R C 1.997 178.233 176.300 -0.107 0.000 1.074 116 R CA 0.385 56.371 56.100 -0.190 0.000 0.991 116 R CB -0.514 29.700 30.300 -0.144 0.000 0.895 116 R HN 0.101 nan 8.270 nan 0.000 0.450 117 R N 1.369 121.749 120.500 -0.199 0.000 2.241 117 R HA -0.095 4.246 4.340 0.002 0.000 0.224 117 R C 0.680 177.149 176.300 0.281 0.000 1.101 117 R CA 0.887 56.986 56.100 -0.001 0.000 0.995 117 R CB -0.063 30.228 30.300 -0.015 0.000 0.870 117 R HN 0.174 nan 8.270 nan 0.000 0.463 118 F N -2.291 117.807 119.950 0.248 0.000 2.660 118 F HA 0.173 4.701 4.527 0.002 0.000 0.297 118 F C 0.547 176.521 175.800 0.290 0.000 1.132 118 F CA -1.167 57.008 58.000 0.293 0.000 1.372 118 F CB -0.708 38.221 39.000 -0.119 0.000 1.003 118 F HN -0.152 nan 8.300 nan 0.000 0.524 119 Y N 0.647 121.131 120.300 0.306 0.000 2.481 119 Y HA 0.410 4.961 4.550 0.002 0.000 0.247 119 Y C 1.351 177.332 175.900 0.135 0.000 1.151 119 Y CA -0.365 57.855 58.100 0.201 0.000 1.238 119 Y CB 0.215 38.746 38.460 0.117 0.000 1.179 119 Y HN 0.060 nan 8.280 nan 0.000 0.524 120 K N -0.892 119.542 120.400 0.056 0.000 2.726 120 K HA 0.131 4.452 4.320 0.002 0.000 0.189 120 K C 0.906 177.557 176.600 0.086 0.000 1.691 120 K CA 0.805 57.093 56.287 0.002 0.000 1.250 120 K CB 0.229 32.639 32.500 -0.148 0.000 1.705 120 K HN 0.194 nan 8.250 nan 0.000 0.606 121 N N -1.026 117.735 118.700 0.101 0.000 2.978 121 N HA -0.305 4.436 4.740 0.002 0.000 0.217 121 N C 0.618 176.368 175.510 0.399 0.000 0.185 121 N CA 2.801 55.955 53.050 0.174 0.000 3.809 121 N CB -0.797 37.759 38.487 0.115 0.000 0.981 121 N HN 0.196 nan 8.380 nan 0.000 0.263 122 W N -0.712 120.697 121.300 0.183 0.000 4.600 122 W HA 0.550 5.211 4.660 0.002 0.000 0.182 122 W C 0.408 177.008 176.519 0.135 0.000 2.575 122 W CA 0.701 58.141 57.345 0.160 0.000 2.151 122 W CB 0.010 29.579 29.460 0.182 0.000 1.520 122 W HN 0.392 nan 8.180 nan 0.000 0.733 123 C N 0.887 120.417 119.300 0.384 0.000 2.684 123 C HA 0.350 4.811 4.460 0.002 0.000 0.288 123 C C -1.688 173.450 174.990 0.246 0.000 1.240 123 C CA -0.945 58.242 59.018 0.282 0.000 1.226 123 C CB -0.494 27.392 27.740 0.244 0.000 1.246 123 C HN 0.687 nan 8.230 nan 0.000 0.477 124 K N 1.579 122.105 120.400 0.210 0.000 6.419 124 K HA -0.103 4.218 4.320 0.002 0.000 0.697 124 K C -0.411 176.210 176.600 0.036 0.000 2.234 124 K CA 1.573 57.927 56.287 0.112 0.000 1.630 124 K CB -1.816 30.687 32.500 0.005 0.000 1.843 124 K HN 1.396 nan 8.250 nan 0.000 0.295 125 S N 3.491 119.150 115.700 -0.068 0.000 3.716 125 S HA 0.046 4.517 4.470 0.002 0.000 0.254 125 S C -0.259 174.112 174.600 -0.382 0.000 1.209 125 S CA 0.099 57.965 58.200 -0.557 0.000 1.026 125 S CB -0.090 62.913 63.200 -0.328 0.000 1.625 125 S HN 0.858 nan 8.310 nan 0.000 0.500 126 K N 1.488 121.723 120.400 -0.274 0.000 4.923 126 K HA -0.265 4.056 4.320 0.002 0.000 0.290 126 K C -0.194 176.348 176.600 -0.097 0.000 0.699 126 K CA 1.149 57.369 56.287 -0.111 0.000 0.799 126 K CB -0.606 31.897 32.500 0.005 0.000 2.041 126 K HN 0.567 nan 8.250 nan 0.000 0.378 127 K N 2.346 122.717 120.400 -0.047 0.000 2.750 127 K HA 0.224 4.545 4.320 0.002 0.000 0.272 127 K C -0.593 176.013 176.600 0.011 0.000 0.975 127 K CA -0.519 55.752 56.287 -0.027 0.000 1.410 127 K CB 0.421 32.898 32.500 -0.037 0.000 3.286 127 K HN 0.577 nan 8.250 nan 0.000 1.039 128 K N 1.109 121.522 120.400 0.022 0.000 2.530 128 K HA 0.040 4.361 4.320 0.002 0.000 0.280 128 K C -0.167 176.506 176.600 0.121 0.000 1.004 128 K CA 0.461 56.778 56.287 0.051 0.000 1.071 128 K CB 0.119 32.642 32.500 0.039 0.000 0.876 128 K HN 0.516 nan 8.250 nan 0.000 0.487 129 A N 3.821 126.692 122.820 0.086 0.000 3.717 129 A HA -0.039 4.282 4.320 0.002 0.000 0.290 129 A C -0.801 176.720 177.584 -0.105 0.000 2.236 129 A CA 0.777 52.816 52.037 0.003 0.000 1.339 129 A CB -1.327 17.672 19.000 -0.001 0.000 0.694 129 A HN 0.614 nan 8.150 nan 0.000 0.507 130 F N -1.807 118.111 119.950 -0.053 0.000 2.923 130 F HA 0.391 4.919 4.527 0.002 0.000 0.323 130 F C 1.186 176.786 175.800 -0.333 0.000 1.189 130 F CA -0.050 57.837 58.000 -0.188 0.000 0.930 130 F CB 0.702 39.561 39.000 -0.235 0.000 1.414 130 F HN 0.188 nan 8.300 nan 0.000 0.496 131 T N -0.009 113.957 114.554 -0.979 0.000 2.477 131 T HA -0.039 4.312 4.350 0.002 0.000 0.387 131 T C -0.399 173.915 174.700 -0.643 0.000 1.056 131 T CA 0.011 61.367 62.100 -1.241 0.000 1.058 131 T CB 0.064 67.824 68.868 -1.846 0.000 1.021 131 T HN 0.347 nan 8.240 nan 0.000 0.546 132 K N -0.611 119.575 120.400 -0.356 0.000 2.259 132 K HA 0.561 4.882 4.320 0.002 0.000 0.252 132 K C -1.702 174.966 176.600 0.113 0.000 0.936 132 K CA -0.649 55.589 56.287 -0.082 0.000 0.810 132 K CB 1.220 33.644 32.500 -0.127 0.000 1.143 132 K HN 0.590 nan 8.250 nan 0.000 0.427 133 Y N 1.364 121.699 120.300 0.057 0.000 2.409 133 Y HA 0.580 5.131 4.550 0.002 0.000 0.343 133 Y C -0.382 175.476 175.900 -0.070 0.000 0.973 133 Y CA -0.945 57.172 58.100 0.028 0.000 1.064 133 Y CB 1.761 40.231 38.460 0.018 0.000 1.207 133 Y HN 0.752 nan 8.280 nan 0.000 0.452 134 A N 5.112 127.700 122.820 -0.387 0.000 2.520 134 A HA 0.338 4.659 4.320 0.002 0.000 0.235 134 A C -0.756 176.737 177.584 -0.153 0.000 1.065 134 A CA -0.156 51.718 52.037 -0.271 0.000 0.764 134 A CB -0.044 18.728 19.000 -0.379 0.000 1.002 134 A HN 0.657 nan 8.150 nan 0.000 0.502 135 L N 1.305 122.441 121.223 -0.145 0.000 2.399 135 L HA 0.329 4.670 4.340 0.002 0.000 0.265 135 L C 1.014 177.773 176.870 -0.184 0.000 1.089 135 L CA -0.185 54.588 54.840 -0.112 0.000 0.802 135 L CB 0.873 42.886 42.059 -0.077 0.000 1.180 135 L HN 0.873 nan 8.230 nan 0.000 0.454 136 K N 1.160 121.481 120.400 -0.132 0.000 2.436 136 K HA 0.025 4.346 4.320 0.002 0.000 0.275 136 K C -0.512 176.045 176.600 -0.072 0.000 0.999 136 K CA -0.108 56.103 56.287 -0.126 0.000 0.980 136 K CB 0.327 32.816 32.500 -0.019 0.000 0.919 136 K HN 0.250 nan 8.250 nan 0.000 0.484 137 Y N 1.272 121.563 120.300 -0.014 0.000 2.536 137 Y HA -0.208 4.343 4.550 0.002 0.000 0.354 137 Y C 0.995 176.897 175.900 0.003 0.000 1.266 137 Y CA 0.050 58.147 58.100 -0.005 0.000 1.494 137 Y CB 0.008 38.472 38.460 0.006 0.000 1.355 137 Y HN 0.660 nan 8.280 nan 0.000 0.683 138 D N -0.017 120.498 120.400 0.192 0.000 2.488 138 D HA -0.073 4.568 4.640 0.002 0.000 0.238 138 D C 1.103 177.461 176.300 0.097 0.000 1.138 138 D CA 0.627 54.690 54.000 0.105 0.000 0.873 138 D CB 1.246 42.085 40.800 0.065 0.000 1.183 138 D HN 0.528 nan 8.370 nan 0.000 0.458 139 S N 2.411 118.156 115.700 0.075 0.000 2.348 139 S HA -0.160 4.311 4.470 0.002 0.000 0.221 139 S C 0.961 175.601 174.600 0.068 0.000 1.033 139 S CA 1.401 59.649 58.200 0.080 0.000 1.010 139 S CB 0.001 63.239 63.200 0.062 0.000 0.891 139 S HN 0.588 nan 8.310 nan 0.000 0.442 140 D N 0.154 120.578 120.400 0.040 0.000 2.407 140 D HA 0.355 4.996 4.640 0.002 0.000 0.208 140 D C 1.758 178.056 176.300 -0.002 0.000 1.083 140 D CA 0.658 54.675 54.000 0.028 0.000 0.844 140 D CB 0.015 40.834 40.800 0.031 0.000 0.967 140 D HN 0.419 nan 8.370 nan 0.000 0.506 141 A N 1.151 123.957 122.820 -0.024 0.000 1.873 141 A HA 0.007 4.328 4.320 0.002 0.000 0.215 141 A C 2.301 179.772 177.584 -0.188 0.000 1.186 141 A CA 1.939 53.927 52.037 -0.083 0.000 0.616 141 A CB -0.949 18.006 19.000 -0.074 0.000 0.823 141 A HN 0.271 nan 8.150 nan 0.000 0.442 142 G N -0.637 108.044 108.800 -0.198 0.000 2.403 142 G HA2 -0.131 3.830 3.960 0.002 0.000 0.216 142 G HA3 -0.131 3.830 3.960 0.002 0.000 0.216 142 G C 1.614 176.483 174.900 -0.050 0.000 1.154 142 G CA 0.809 45.710 45.100 -0.332 0.000 0.784 142 G HN 0.369 nan 8.290 nan 0.000 0.538 143 K N 0.507 120.935 120.400 0.046 0.000 2.097 143 K HA -0.049 4.272 4.320 0.002 0.000 0.206 143 K C 2.350 178.985 176.600 0.058 0.000 1.049 143 K CA 1.110 57.450 56.287 0.089 0.000 0.933 143 K CB -0.121 32.442 32.500 0.104 0.000 0.717 143 K HN 0.191 nan 8.250 nan 0.000 0.442 144 K N 1.898 122.303 120.400 0.008 0.000 2.148 144 K HA -0.128 4.193 4.320 0.002 0.000 0.204 144 K C 1.912 178.506 176.600 -0.010 0.000 1.050 144 K CA 1.212 57.501 56.287 0.004 0.000 0.942 144 K CB -0.132 32.364 32.500 -0.007 0.000 0.724 144 K HN 0.067 nan 8.250 nan 0.000 0.446 145 E N 0.708 120.865 120.200 -0.072 0.000 2.038 145 E HA -0.205 4.146 4.350 0.002 0.000 0.195 145 E C 2.014 178.633 176.600 0.033 0.000 1.000 145 E CA 1.642 58.001 56.400 -0.068 0.000 0.803 145 E CB -0.260 29.301 29.700 -0.232 0.000 0.750 145 E HN 0.416 nan 8.360 nan 0.000 0.448 146 I N 1.040 121.659 120.570 0.082 0.000 2.208 146 I HA -0.295 3.876 4.170 0.002 0.000 0.245 146 I C 2.551 178.786 176.117 0.197 0.000 1.097 146 I CA 1.212 62.617 61.300 0.175 0.000 1.363 146 I CB -0.158 37.974 38.000 0.221 0.000 1.051 146 I HN 0.133 nan 8.210 nan 0.000 0.413 147 Q N -0.339 119.552 119.800 0.152 0.000 2.378 147 Q HA -0.067 4.274 4.340 0.002 0.000 0.205 147 Q C 2.112 178.161 176.000 0.082 0.000 0.954 147 Q CA 0.820 56.700 55.803 0.129 0.000 0.901 147 Q CB -0.133 28.664 28.738 0.099 0.000 0.981 147 Q HN 0.409 nan 8.270 nan 0.000 0.483 148 L N 1.045 122.308 121.223 0.068 0.000 2.109 148 L HA -0.129 4.212 4.340 0.002 0.000 0.207 148 L C 2.122 179.036 176.870 0.074 0.000 1.086 148 L CA 1.572 56.445 54.840 0.055 0.000 0.760 148 L CB -0.267 41.813 42.059 0.035 0.000 0.910 148 L HN 0.059 nan 8.230 nan 0.000 0.437 149 Q N -0.717 119.142 119.800 0.098 0.000 2.084 149 Q HA -0.201 4.139 4.340 0.002 0.000 0.202 149 Q C 2.253 178.334 176.000 0.135 0.000 0.978 149 Q CA 1.620 57.495 55.803 0.119 0.000 0.844 149 Q CB -0.731 28.090 28.738 0.138 0.000 0.898 149 Q HN 0.462 nan 8.270 nan 0.000 0.426 150 L N 1.601 122.915 121.223 0.152 0.000 2.042 150 L HA -0.180 4.161 4.340 0.002 0.000 0.210 150 L C 1.988 178.866 176.870 0.014 0.000 1.076 150 L CA 1.826 56.709 54.840 0.072 0.000 0.749 150 L CB -0.492 41.551 42.059 -0.026 0.000 0.893 150 L HN 0.157 nan 8.230 nan 0.000 0.432 151 E N -0.484 119.737 120.200 0.035 0.000 2.038 151 E HA -0.290 4.061 4.350 0.002 0.000 0.195 151 E C 2.220 178.859 176.600 0.065 0.000 1.000 151 E CA 1.621 58.040 56.400 0.032 0.000 0.803 151 E CB -0.175 29.549 29.700 0.040 0.000 0.750 151 E HN 0.467 nan 8.360 nan 0.000 0.448 152 K N 0.552 121.013 120.400 0.103 0.000 2.026 152 K HA -0.151 4.170 4.320 0.002 0.000 0.208 152 K C 2.262 178.971 176.600 0.182 0.000 1.048 152 K CA 1.214 57.603 56.287 0.171 0.000 0.929 152 K CB -0.108 32.469 32.500 0.128 0.000 0.713 152 K HN 0.098 nan 8.250 nan 0.000 0.439 153 M N 0.626 120.300 119.600 0.125 0.000 2.108 153 M HA -0.209 4.272 4.480 0.002 0.000 0.261 153 M C 1.681 178.024 176.300 0.072 0.000 1.066 153 M CA 1.726 57.094 55.300 0.114 0.000 1.107 153 M CB 0.055 32.726 32.600 0.119 0.000 1.356 153 M HN -0.111 nan 8.290 nan 0.000 0.406 154 K N -0.304 120.109 120.400 0.022 0.000 2.437 154 K HA 0.023 4.344 4.320 0.002 0.000 0.198 154 K C 1.045 177.614 176.600 -0.051 0.000 1.024 154 K CA 0.251 56.523 56.287 -0.025 0.000 1.148 154 K CB 0.326 32.782 32.500 -0.073 0.000 0.860 154 K HN 0.284 nan 8.250 nan 0.000 0.515 155 K N -1.418 118.945 120.400 -0.062 0.000 2.350 155 K HA 0.076 4.397 4.320 0.002 0.000 0.196 155 K C 0.568 176.901 176.600 -0.445 0.000 1.084 155 K CA 0.375 56.532 56.287 -0.216 0.000 0.967 155 K CB 0.374 32.759 32.500 -0.192 0.000 0.950 155 K HN 0.059 nan 8.250 nan 0.000 0.512 156 Y N 0.391 120.701 120.300 0.016 0.000 2.458 156 Y HA 0.332 4.883 4.550 0.002 0.000 0.256 156 Y C 0.193 176.108 175.900 0.025 0.000 1.159 156 Y CA 0.002 58.114 58.100 0.021 0.000 1.261 156 Y CB 0.921 39.395 38.460 0.023 0.000 1.119 156 Y HN 0.018 nan 8.280 nan 0.000 0.524 157 A N 0.665 123.506 122.820 0.034 0.000 2.578 157 A HA -0.218 4.103 4.320 0.002 0.000 0.298 157 A C 0.628 178.257 177.584 0.076 0.000 1.472 157 A CA 0.686 52.745 52.037 0.037 0.000 0.734 157 A CB -2.580 16.418 19.000 -0.004 0.000 1.091 157 A HN 0.276 nan 8.150 nan 0.000 0.426 158 T N -0.039 114.576 114.554 0.102 0.000 2.581 158 T HA -0.024 4.327 4.350 0.002 0.000 0.227 158 T C 0.694 175.455 174.700 0.101 0.000 1.023 158 T CA 1.379 63.549 62.100 0.116 0.000 1.158 158 T CB -0.049 68.891 68.868 0.121 0.000 1.013 158 T HN 1.150 nan 8.240 nan 0.000 0.462 159 I N 5.724 126.363 120.570 0.115 0.000 2.278 159 I HA 0.204 4.375 4.170 0.002 0.000 0.296 159 I C 0.046 176.220 176.117 0.096 0.000 1.121 159 I CA -0.629 60.722 61.300 0.084 0.000 1.267 159 I CB 0.182 38.219 38.000 0.062 0.000 1.447 159 I HN 0.294 nan 8.210 nan 0.000 0.509 160 V N 8.583 128.541 119.914 0.073 0.000 2.529 160 V HA 0.197 4.318 4.120 0.002 0.000 0.292 160 V C 0.608 176.724 176.094 0.038 0.000 1.028 160 V CA 0.203 62.557 62.300 0.089 0.000 1.074 160 V CB 0.132 32.002 31.823 0.080 0.000 0.958 160 V HN 0.694 nan 8.190 nan 0.000 0.481 161 R N 3.296 123.845 120.500 0.081 0.000 2.854 161 R HA 0.797 5.138 4.340 0.002 0.000 0.271 161 R C -1.565 174.755 176.300 0.034 0.000 0.994 161 R CA -0.898 55.211 56.100 0.016 0.000 0.945 161 R CB 2.477 32.785 30.300 0.014 0.000 1.194 161 R HN 0.431 nan 8.270 nan 0.000 0.476 162 V N 2.882 122.792 119.914 -0.007 0.000 2.604 162 V HA 0.366 4.487 4.120 0.002 0.000 0.305 162 V C -0.253 175.825 176.094 -0.026 0.000 1.043 162 V CA -0.859 61.428 62.300 -0.022 0.000 0.888 162 V CB 2.170 33.997 31.823 0.007 0.000 0.995 162 V HN 0.516 nan 8.190 nan 0.000 0.429 163 I N 4.295 124.815 120.570 -0.083 0.000 2.371 163 I HA 0.670 4.841 4.170 0.002 0.000 0.290 163 I C 0.454 176.542 176.117 -0.049 0.000 1.028 163 I CA 0.287 61.547 61.300 -0.066 0.000 1.345 163 I CB 1.031 38.952 38.000 -0.131 0.000 1.407 163 I HN 0.761 nan 8.210 nan 0.000 0.501 164 A N 7.154 129.976 122.820 0.004 0.000 2.566 164 A HA 0.812 5.133 4.320 0.002 0.000 0.292 164 A C -0.937 176.668 177.584 0.035 0.000 1.112 164 A CA -0.501 51.534 52.037 -0.004 0.000 0.707 164 A CB 2.204 21.175 19.000 -0.049 0.000 1.302 164 A HN 0.857 nan 8.150 nan 0.000 0.409 165 H N -0.508 118.561 119.070 -0.002 0.000 2.961 165 H HA 0.656 5.213 4.556 0.002 0.000 0.371 165 H C -1.137 174.210 175.328 0.031 0.000 1.190 165 H CA 0.133 56.199 56.048 0.030 0.000 1.138 165 H CB 1.314 31.095 29.762 0.031 0.000 1.816 165 H HN 0.748 nan 8.280 nan 0.000 0.551 166 T N 0.319 114.828 114.554 -0.074 0.000 2.729 166 T HA 0.110 4.461 4.350 0.002 0.000 0.296 166 T C 0.259 175.019 174.700 0.099 0.000 0.928 166 T CA -0.791 61.299 62.100 -0.016 0.000 1.045 166 T CB 0.800 69.846 68.868 0.297 0.000 0.902 166 T HN 0.615 nan 8.240 nan 0.000 0.500 167 Q N 3.526 123.318 119.800 -0.013 0.000 2.534 167 Q HA 0.264 4.605 4.340 0.002 0.000 0.223 167 Q C 0.820 176.900 176.000 0.133 0.000 1.239 167 Q CA -0.305 55.630 55.803 0.219 0.000 0.936 167 Q CB 0.019 28.852 28.738 0.158 0.000 1.457 167 Q HN 0.872 nan 8.270 nan 0.000 0.547 168 I N 2.280 122.930 120.570 0.133 0.000 2.756 168 I HA -0.190 3.981 4.170 0.002 0.000 0.262 168 I C 1.981 178.100 176.117 0.003 0.000 1.225 168 I CA 0.606 61.934 61.300 0.046 0.000 1.472 168 I CB 0.125 38.151 38.000 0.044 0.000 1.094 168 I HN 0.462 nan 8.210 nan 0.000 0.454 169 R N 1.180 121.697 120.500 0.030 0.000 2.276 169 R HA -0.065 4.276 4.340 0.002 0.000 0.203 169 R C 1.761 178.072 176.300 0.020 0.000 1.017 169 R CA 0.973 57.081 56.100 0.014 0.000 1.010 169 R CB -0.125 30.184 30.300 0.015 0.000 0.900 169 R HN 0.222 nan 8.270 nan 0.000 0.469 170 K N -0.620 119.802 120.400 0.037 0.000 2.439 170 K HA -0.019 4.302 4.320 0.002 0.000 0.197 170 K C 0.707 177.338 176.600 0.052 0.000 1.041 170 K CA 0.426 56.742 56.287 0.050 0.000 0.970 170 K CB 0.008 32.550 32.500 0.069 0.000 0.773 170 K HN 0.216 nan 8.250 nan 0.000 0.479 171 M N 0.400 120.011 119.600 0.018 0.000 2.291 171 M HA 0.049 4.530 4.480 0.002 0.000 0.324 171 M C 0.017 176.299 176.300 -0.031 0.000 1.148 171 M CA 0.213 55.517 55.300 0.006 0.000 1.104 171 M CB 0.990 33.536 32.600 -0.089 0.000 1.483 171 M HN -0.223 nan 8.290 nan 0.000 0.467 172 K N 1.185 121.560 120.400 -0.042 0.000 2.380 172 K HA 0.294 4.615 4.320 0.002 0.000 0.200 172 K C 1.585 178.077 176.600 -0.180 0.000 1.201 172 K CA 0.746 56.991 56.287 -0.070 0.000 0.916 172 K CB -0.406 32.086 32.500 -0.013 0.000 1.187 172 K HN 0.852 nan 8.250 nan 0.000 0.498 173 G N 1.336 109.915 108.800 -0.367 0.000 2.408 173 G HA2 -0.080 3.881 3.960 0.002 0.000 0.217 173 G HA3 -0.080 3.881 3.960 0.002 0.000 0.217 173 G C 0.296 174.904 174.900 -0.487 0.000 1.150 173 G CA 0.389 45.079 45.100 -0.684 0.000 0.776 173 G HN 0.066 nan 8.290 nan 0.000 0.542 174 L N 1.063 122.081 121.223 -0.343 0.000 2.283 174 L HA 0.227 4.568 4.340 0.002 0.000 0.287 174 L C 1.198 177.976 176.870 -0.154 0.000 1.073 174 L CA -0.385 54.339 54.840 -0.193 0.000 0.822 174 L CB 1.442 43.406 42.059 -0.157 0.000 1.186 174 L HN 0.126 nan 8.230 nan 0.000 0.436 175 K N 2.068 122.400 120.400 -0.114 0.000 2.365 175 K HA -0.099 4.222 4.320 0.002 0.000 0.199 175 K C 0.810 177.388 176.600 -0.036 0.000 1.045 175 K CA 0.204 56.447 56.287 -0.074 0.000 0.962 175 K CB 0.064 32.527 32.500 -0.061 0.000 0.759 175 K HN 0.596 nan 8.250 nan 0.000 0.469 176 Q N 1.616 121.402 119.800 -0.023 0.000 2.369 176 Q HA -0.107 4.234 4.340 0.002 0.000 0.295 176 Q C -0.340 175.664 176.000 0.008 0.000 1.075 176 Q CA 0.776 56.588 55.803 0.016 0.000 0.941 176 Q CB 0.685 29.443 28.738 0.034 0.000 1.260 176 Q HN -0.101 nan 8.270 nan 0.000 0.417 177 K N 1.754 122.177 120.400 0.037 0.000 2.387 177 K HA 0.204 4.525 4.320 0.002 0.000 0.203 177 K C -0.509 176.116 176.600 0.042 0.000 1.030 177 K CA -0.023 56.281 56.287 0.029 0.000 1.099 177 K CB 0.708 33.222 32.500 0.022 0.000 0.863 177 K HN 0.343 nan 8.250 nan 0.000 0.529 178 K N 1.589 122.025 120.400 0.060 0.000 2.265 178 K HA 0.435 4.756 4.320 0.002 0.000 0.267 178 K C -0.622 175.971 176.600 -0.012 0.000 0.994 178 K CA -0.560 55.739 56.287 0.020 0.000 0.860 178 K CB 1.142 33.648 32.500 0.009 0.000 1.099 178 K HN 0.128 nan 8.250 nan 0.000 0.448 179 A N 3.782 126.604 122.820 0.003 0.000 2.615 179 A HA -0.132 4.189 4.320 0.002 0.000 0.240 179 A C -0.844 176.676 177.584 -0.106 0.000 1.003 179 A CA 0.785 52.866 52.037 0.073 0.000 0.778 179 A CB -0.340 18.627 19.000 -0.055 0.000 0.907 179 A HN 0.803 nan 8.150 nan 0.000 0.507 180 H N 1.368 120.593 119.070 0.259 0.000 2.685 180 H HA 0.435 4.992 4.556 0.002 0.000 0.307 180 H C -0.271 175.169 175.328 0.188 0.000 1.017 180 H CA -0.527 55.651 56.048 0.217 0.000 1.237 180 H CB 1.017 30.936 29.762 0.262 0.000 1.409 180 H HN 0.649 nan 8.280 nan 0.000 0.488 181 L N 4.625 125.971 121.223 0.205 0.000 2.456 181 L HA 0.183 4.524 4.340 0.002 0.000 0.272 181 L C -0.146 176.817 176.870 0.155 0.000 1.189 181 L CA 0.372 55.319 54.840 0.178 0.000 0.846 181 L CB 0.035 42.182 42.059 0.147 0.000 1.111 181 L HN 0.659 nan 8.230 nan 0.000 0.475 182 M N 2.915 122.587 119.600 0.119 0.000 2.569 182 M HA 0.487 4.968 4.480 0.002 0.000 0.279 182 M C -1.202 175.154 176.300 0.092 0.000 1.253 182 M CA -0.737 54.625 55.300 0.103 0.000 0.867 182 M CB 1.907 34.558 32.600 0.085 0.000 1.727 182 M HN 0.534 nan 8.290 nan 0.000 0.467 183 E N 2.770 123.037 120.200 0.112 0.000 2.113 183 E HA 0.600 4.951 4.350 0.002 0.000 0.273 183 E C -1.785 174.883 176.600 0.114 0.000 0.924 183 E CA -0.423 56.045 56.400 0.113 0.000 0.764 183 E CB 0.991 30.783 29.700 0.152 0.000 1.104 183 E HN 0.820 nan 8.360 nan 0.000 0.406 184 I N 3.835 124.418 120.570 0.021 0.000 2.389 184 I HA 0.214 4.385 4.170 0.002 0.000 0.288 184 I C 0.495 176.457 176.117 -0.259 0.000 0.999 184 I CA -0.841 60.410 61.300 -0.082 0.000 1.129 184 I CB 1.918 39.897 38.000 -0.036 0.000 1.288 184 I HN 0.437 nan 8.210 nan 0.000 0.444 185 Q N 4.612 123.988 119.800 -0.707 0.000 2.421 185 Q HA 0.356 4.697 4.340 0.002 0.000 0.255 185 Q C -1.091 174.661 176.000 -0.413 0.000 1.013 185 Q CA -0.342 55.042 55.803 -0.698 0.000 0.895 185 Q CB 1.259 29.256 28.738 -1.235 0.000 1.271 185 Q HN 0.559 nan 8.270 nan 0.000 0.460 186 V N 2.158 121.929 119.914 -0.237 0.000 2.495 186 V HA 0.545 4.666 4.120 0.002 0.000 0.298 186 V C -0.843 175.180 176.094 -0.119 0.000 1.031 186 V CA -0.952 61.266 62.300 -0.137 0.000 0.871 186 V CB 1.604 33.395 31.823 -0.053 0.000 0.988 186 V HN 0.816 nan 8.190 nan 0.000 0.432 187 N N 1.642 120.285 118.700 -0.094 0.000 2.265 187 N HA 0.916 5.657 4.740 0.002 0.000 0.300 187 N C 0.272 175.762 175.510 -0.033 0.000 1.148 187 N CA 0.070 53.080 53.050 -0.067 0.000 0.772 187 N CB 2.517 40.959 38.487 -0.073 0.000 1.434 187 N HN 1.086 nan 8.380 nan 0.000 0.481 188 G N -0.839 107.940 108.800 -0.035 0.000 2.609 188 G HA2 0.402 4.363 3.960 0.002 0.000 0.082 188 G HA3 0.402 4.363 3.960 0.002 0.000 0.082 188 G C -0.269 174.596 174.900 -0.057 0.000 1.075 188 G CA -0.034 45.046 45.100 -0.033 0.000 1.172 188 G HN 0.710 nan 8.290 nan 0.000 0.532 189 G N -0.821 107.915 108.800 -0.106 0.000 2.666 189 G HA2 0.472 4.433 3.960 0.002 0.000 0.207 189 G HA3 0.472 4.433 3.960 0.002 0.000 0.207 189 G C 0.398 175.244 174.900 -0.091 0.000 1.481 189 G CA 0.888 45.927 45.100 -0.102 0.000 1.071 189 G HN 1.024 nan 8.290 nan 0.000 0.572 190 T N -0.505 113.995 114.554 -0.089 0.000 2.937 190 T HA -0.020 4.331 4.350 0.002 0.000 0.316 190 T C 1.748 176.411 174.700 -0.061 0.000 1.079 190 T CA 0.001 62.061 62.100 -0.066 0.000 1.131 190 T CB 0.277 69.110 68.868 -0.059 0.000 1.000 190 T HN 0.290 nan 8.240 nan 0.000 0.549 191 I N 4.518 125.064 120.570 -0.040 0.000 2.286 191 I HA -0.042 4.129 4.170 0.002 0.000 0.248 191 I C 2.346 178.452 176.117 -0.019 0.000 1.115 191 I CA 2.031 63.316 61.300 -0.024 0.000 1.392 191 I CB -0.497 37.494 38.000 -0.014 0.000 1.065 191 I HN 0.829 nan 8.210 nan 0.000 0.418 192 A N -0.471 122.331 122.820 -0.029 0.000 1.902 192 A HA -0.262 4.059 4.320 0.002 0.000 0.217 192 A C 2.149 179.727 177.584 -0.010 0.000 1.181 192 A CA 2.064 54.085 52.037 -0.027 0.000 0.623 192 A CB -0.874 18.105 19.000 -0.035 0.000 0.818 192 A HN 0.485 nan 8.150 nan 0.000 0.443 193 D N -0.055 120.330 120.400 -0.026 0.000 2.117 193 D HA -0.186 4.455 4.640 0.002 0.000 0.197 193 D C 2.010 178.291 176.300 -0.032 0.000 0.987 193 D CA 1.634 55.613 54.000 -0.036 0.000 0.829 193 D CB -0.170 40.550 40.800 -0.134 0.000 0.961 193 D HN 0.646 nan 8.370 nan 0.000 0.460 194 K N 0.128 120.495 120.400 -0.054 0.000 2.057 194 K HA -0.100 4.221 4.320 0.002 0.000 0.207 194 K C 1.948 178.595 176.600 0.078 0.000 1.049 194 K CA 1.296 57.572 56.287 -0.018 0.000 0.931 194 K CB -0.249 32.228 32.500 -0.037 0.000 0.714 194 K HN -0.011 nan 8.250 nan 0.000 0.440 195 V N 2.041 122.003 119.914 0.081 0.000 2.358 195 V HA -0.237 3.884 4.120 0.002 0.000 0.246 195 V C 2.140 178.336 176.094 0.170 0.000 1.047 195 V CA 2.288 64.665 62.300 0.129 0.000 1.035 195 V CB -0.723 31.123 31.823 0.039 0.000 0.658 195 V HN 0.528 nan 8.190 nan 0.000 0.452 196 D N -1.006 119.464 120.400 0.117 0.000 2.104 196 D HA -0.229 4.412 4.640 0.002 0.000 0.194 196 D C 2.013 178.465 176.300 0.253 0.000 0.994 196 D CA 1.764 55.853 54.000 0.148 0.000 0.830 196 D CB -0.237 40.659 40.800 0.160 0.000 0.959 196 D HN 0.577 nan 8.370 nan 0.000 0.452 197 Y N -0.216 120.112 120.300 0.047 0.000 2.242 197 Y HA -0.003 4.548 4.550 0.002 0.000 0.291 197 Y C 2.575 178.525 175.900 0.084 0.000 1.137 197 Y CA 0.817 58.928 58.100 0.017 0.000 1.181 197 Y CB -0.286 38.099 38.460 -0.126 0.000 0.989 197 Y HN 0.097 nan 8.280 nan 0.000 0.527 198 G N -1.152 107.814 108.800 0.278 0.000 2.408 198 G HA2 -0.271 3.690 3.960 0.002 0.000 0.217 198 G HA3 -0.271 3.690 3.960 0.002 0.000 0.217 198 G C 1.177 176.319 174.900 0.403 0.000 1.150 198 G CA 0.710 45.992 45.100 0.303 0.000 0.776 198 G HN 0.326 nan 8.290 nan 0.000 0.542 199 Y N 0.919 121.340 120.300 0.202 0.000 2.145 199 Y HA -0.009 4.542 4.550 0.002 0.000 0.286 199 Y C 2.791 178.495 175.900 -0.327 0.000 1.145 199 Y CA 1.503 59.634 58.100 0.052 0.000 1.148 199 Y CB -0.057 38.457 38.460 0.089 0.000 0.981 199 Y HN 0.120 nan 8.280 nan 0.000 0.507 200 K N -1.348 119.075 120.400 0.039 0.000 2.439 200 K HA -0.081 4.240 4.320 0.002 0.000 0.197 200 K C 1.264 177.869 176.600 0.007 0.000 1.041 200 K CA 0.666 56.921 56.287 -0.053 0.000 0.970 200 K CB -0.152 32.318 32.500 -0.049 0.000 0.773 200 K HN 0.170 nan 8.250 nan 0.000 0.479 201 F N -0.492 119.383 119.950 -0.126 0.000 2.619 201 F HA 0.058 4.586 4.527 0.002 0.000 0.293 201 F C 1.511 177.292 175.800 -0.032 0.000 1.119 201 F CA -0.287 57.679 58.000 -0.057 0.000 1.445 201 F CB -0.027 38.986 39.000 0.022 0.000 1.119 201 F HN 0.003 nan 8.300 nan 0.000 0.573 202 F N 0.263 120.242 119.950 0.049 0.000 2.456 202 F HA 0.130 4.658 4.527 0.002 0.000 0.298 202 F C 1.270 177.041 175.800 -0.049 0.000 1.104 202 F CA 0.657 58.632 58.000 -0.041 0.000 1.435 202 F CB -1.103 37.820 39.000 -0.127 0.000 1.078 202 F HN -0.138 nan 8.300 nan 0.000 0.546 203 E N 2.143 122.046 120.200 -0.495 0.000 2.301 203 E HA 0.093 4.444 4.350 0.002 0.000 0.195 203 E C -0.707 175.811 176.600 -0.137 0.000 1.171 203 E CA 0.089 56.321 56.400 -0.279 0.000 1.142 203 E CB -0.533 28.946 29.700 -0.369 0.000 1.218 203 E HN 0.639 nan 8.360 nan 0.000 0.448 204 K N -1.288 119.046 120.400 -0.110 0.000 2.768 204 K HA 0.143 4.464 4.320 0.002 0.000 0.283 204 K C -0.757 175.771 176.600 -0.120 0.000 1.078 204 K CA -0.568 55.653 56.287 -0.110 0.000 0.920 204 K CB 0.449 32.849 32.500 -0.166 0.000 1.390 204 K HN -0.197 nan 8.250 nan 0.000 0.389 205 E N 0.761 120.924 120.200 -0.062 0.000 2.521 205 E HA 0.109 4.460 4.350 0.002 0.000 0.269 205 E C -0.538 176.023 176.600 -0.066 0.000 1.182 205 E CA 0.308 56.688 56.400 -0.033 0.000 1.053 205 E CB 0.505 30.205 29.700 0.001 0.000 1.013 205 E HN 0.330 nan 8.360 nan 0.000 0.470 206 V N 3.107 123.050 119.914 0.049 0.000 2.623 206 V HA 0.320 4.441 4.120 0.002 0.000 0.304 206 V C -2.176 174.071 176.094 0.255 0.000 1.054 206 V CA -1.427 60.948 62.300 0.125 0.000 0.882 206 V CB 1.846 33.823 31.823 0.257 0.000 1.002 206 V HN 0.624 nan 8.190 nan 0.000 0.424 207 P HA 0.374 nan 4.420 nan 0.000 0.286 207 P C 0.850 177.915 177.300 -0.390 0.000 1.292 207 P CA -0.348 62.783 63.100 0.052 0.000 0.842 207 P CB 1.881 33.579 31.700 -0.002 0.000 1.207 208 V N -0.038 119.465 119.914 -0.685 0.000 2.343 208 V HA -0.224 3.897 4.120 0.002 0.000 0.247 208 V C 2.070 177.930 176.094 -0.389 0.000 1.051 208 V CA 2.029 63.765 62.300 -0.941 0.000 1.036 208 V CB -1.882 29.689 31.823 -0.421 0.000 0.654 208 V HN 0.468 nan 8.190 nan 0.000 0.451 209 E N 1.257 121.333 120.200 -0.208 0.000 2.396 209 E HA -0.079 4.272 4.350 0.002 0.000 0.200 209 E C 1.819 178.380 176.600 -0.066 0.000 1.023 209 E CA 1.211 57.554 56.400 -0.094 0.000 0.857 209 E CB -0.402 29.259 29.700 -0.064 0.000 0.775 209 E HN 0.677 nan 8.360 nan 0.000 0.525 210 A N -0.297 122.469 122.820 -0.089 0.000 2.390 210 A HA 0.262 4.583 4.320 0.002 0.000 0.232 210 A C 1.659 179.216 177.584 -0.045 0.000 1.233 210 A CA 0.109 52.141 52.037 -0.009 0.000 0.907 210 A CB 0.575 19.634 19.000 0.099 0.000 0.967 210 A HN 0.200 nan 8.150 nan 0.000 0.512 211 V N -2.150 117.650 119.914 -0.191 0.000 3.350 211 V HA 0.468 4.589 4.120 0.002 0.000 0.246 211 V C -0.796 174.935 176.094 -0.605 0.000 1.363 211 V CA 0.337 62.415 62.300 -0.371 0.000 1.162 211 V CB 0.227 31.765 31.823 -0.475 0.000 0.947 211 V HN 0.183 nan 8.190 nan 0.000 0.454 212 F N 1.477 121.385 119.950 -0.070 0.000 2.540 212 F HA 0.752 5.280 4.527 0.002 0.000 0.317 212 F C -0.051 175.724 175.800 -0.042 0.000 1.104 212 F CA -1.011 56.958 58.000 -0.053 0.000 0.913 212 F CB 1.716 40.674 39.000 -0.070 0.000 1.170 212 F HN 0.047 nan 8.300 nan 0.000 0.450 213 Q N 3.173 123.080 119.800 0.179 0.000 2.259 213 Q HA 0.337 4.678 4.340 0.002 0.000 0.246 213 Q C -0.884 175.169 176.000 0.089 0.000 0.920 213 Q CA -0.551 55.314 55.803 0.103 0.000 0.895 213 Q CB 0.957 29.739 28.738 0.074 0.000 1.220 213 Q HN 0.515 nan 8.270 nan 0.000 0.439 214 K N 2.994 123.432 120.400 0.063 0.000 2.451 214 K HA 0.067 4.388 4.320 0.002 0.000 0.280 214 K C -0.388 176.230 176.600 0.030 0.000 1.020 214 K CA 0.777 57.095 56.287 0.052 0.000 1.008 214 K CB 0.292 32.835 32.500 0.070 0.000 0.917 214 K HN 0.920 nan 8.250 nan 0.000 0.478 215 D N 0.416 120.808 120.400 -0.013 0.000 2.034 215 D HA -0.204 4.437 4.640 0.002 0.000 0.191 215 D C -0.212 176.029 176.300 -0.099 0.000 1.386 215 D CA 1.336 55.293 54.000 -0.071 0.000 1.458 215 D CB -0.752 40.037 40.800 -0.018 0.000 1.379 215 D HN 0.771 nan 8.370 nan 0.000 0.579 216 E N 0.211 120.388 120.200 -0.039 0.000 2.641 216 E HA -0.024 4.327 4.350 0.002 0.000 0.272 216 E C -0.270 176.286 176.600 -0.073 0.000 0.990 216 E CA 0.682 57.072 56.400 -0.017 0.000 0.971 216 E CB 0.365 30.114 29.700 0.083 0.000 0.967 216 E HN 0.305 nan 8.360 nan 0.000 0.464 217 M N 3.801 123.372 119.600 -0.048 0.000 2.063 217 M HA 0.244 4.725 4.480 0.002 0.000 0.348 217 M C -1.149 175.117 176.300 -0.057 0.000 1.180 217 M CA -0.513 54.742 55.300 -0.075 0.000 1.059 217 M CB 1.368 33.937 32.600 -0.053 0.000 1.544 217 M HN 0.121 nan 8.290 nan 0.000 0.447 218 V N 2.663 122.501 119.914 -0.126 0.000 2.540 218 V HA 0.357 4.478 4.120 0.002 0.000 0.302 218 V C -0.554 175.473 176.094 -0.113 0.000 1.035 218 V CA -1.031 61.174 62.300 -0.157 0.000 0.873 218 V CB 2.017 33.583 31.823 -0.429 0.000 0.992 218 V HN 0.647 nan 8.190 nan 0.000 0.428 219 D N 3.943 124.314 120.400 -0.049 0.000 2.277 219 D HA 0.462 5.103 4.640 0.002 0.000 0.249 219 D C -0.399 175.869 176.300 -0.054 0.000 1.134 219 D CA 0.157 54.130 54.000 -0.045 0.000 0.863 219 D CB 2.396 43.187 40.800 -0.015 0.000 1.143 219 D HN 0.443 nan 8.370 nan 0.000 0.458 220 I N 2.583 123.108 120.570 -0.076 0.000 2.404 220 I HA 0.393 4.564 4.170 0.002 0.000 0.293 220 I C -0.976 175.091 176.117 -0.083 0.000 0.992 220 I CA -0.678 60.575 61.300 -0.078 0.000 1.149 220 I CB 0.975 38.918 38.000 -0.095 0.000 1.315 220 I HN 0.206 nan 8.210 nan 0.000 0.446 221 I N 6.801 127.328 120.570 -0.072 0.000 2.533 221 I HA 0.727 4.898 4.170 0.002 0.000 0.290 221 I C 0.055 176.133 176.117 -0.066 0.000 1.056 221 I CA -0.383 60.856 61.300 -0.102 0.000 1.057 221 I CB 1.836 39.787 38.000 -0.082 0.000 1.240 221 I HN 0.660 nan 8.210 nan 0.000 0.423 222 G N 4.224 112.979 108.800 -0.074 0.000 2.749 222 G HA2 0.703 4.664 3.960 0.002 0.000 0.300 222 G HA3 0.703 4.664 3.960 0.002 0.000 0.300 222 G C -1.774 173.149 174.900 0.039 0.000 1.352 222 G CA -0.518 44.569 45.100 -0.022 0.000 0.789 222 G HN 0.293 nan 8.290 nan 0.000 0.509 223 V N 1.312 121.239 119.914 0.023 0.000 2.487 223 V HA 0.526 4.647 4.120 0.002 0.000 0.298 223 V C 0.865 176.969 176.094 0.017 0.000 1.028 223 V CA -0.377 61.942 62.300 0.031 0.000 0.860 223 V CB 0.933 32.761 31.823 0.008 0.000 0.991 223 V HN 1.191 nan 8.190 nan 0.000 0.427 224 T N 2.234 116.786 114.554 -0.002 0.000 2.788 224 T HA 0.129 4.480 4.350 0.002 0.000 0.333 224 T C 0.180 174.875 174.700 -0.009 0.000 1.090 224 T CA -0.344 61.735 62.100 -0.034 0.000 1.094 224 T CB 0.158 68.971 68.868 -0.091 0.000 0.999 224 T HN 0.619 nan 8.240 nan 0.000 0.549 225 K N 0.910 121.290 120.400 -0.033 0.000 2.436 225 K HA 0.361 4.682 4.320 0.002 0.000 0.275 225 K C 0.929 177.503 176.600 -0.043 0.000 0.999 225 K CA -0.054 56.218 56.287 -0.025 0.000 0.980 225 K CB 0.190 32.670 32.500 -0.034 0.000 0.919 225 K HN 0.804 nan 8.250 nan 0.000 0.484 226 G N 1.915 110.704 108.800 -0.019 0.000 2.415 226 G HA2 0.050 4.011 3.960 0.002 0.000 0.269 226 G HA3 0.050 4.011 3.960 0.002 0.000 0.269 226 G C 0.175 175.054 174.900 -0.036 0.000 1.209 226 G CA -0.477 44.610 45.100 -0.022 0.000 0.835 226 G HN 0.590 nan 8.290 nan 0.000 0.534 227 K N 0.953 121.332 120.400 -0.036 0.000 2.141 227 K HA 0.302 4.623 4.320 0.002 0.000 0.202 227 K C 1.560 178.172 176.600 0.021 0.000 1.045 227 K CA 0.836 57.116 56.287 -0.012 0.000 0.971 227 K CB 0.324 32.817 32.500 -0.011 0.000 0.795 227 K HN 0.836 nan 8.250 nan 0.000 0.459 228 G N 0.294 109.121 108.800 0.044 0.000 2.436 228 G HA2 -0.226 3.735 3.960 0.002 0.000 0.205 228 G HA3 -0.226 3.735 3.960 0.002 0.000 0.205 228 G C -1.546 173.456 174.900 0.171 0.000 1.188 228 G CA -0.444 44.716 45.100 0.100 0.000 1.267 228 G HN 0.175 nan 8.290 nan 0.000 0.536 229 Y N 2.438 122.757 120.300 0.033 0.000 2.393 229 Y HA 0.719 5.269 4.550 0.001 0.000 0.341 229 Y C -0.253 175.675 175.900 0.047 0.000 0.988 229 Y CA -0.531 57.597 58.100 0.048 0.000 1.078 229 Y CB 1.803 40.290 38.460 0.046 0.000 1.203 229 Y HN 0.580 nan 8.280 nan 0.000 0.453 230 E N 2.502 122.648 120.200 -0.090 0.000 2.383 230 E HA 0.370 4.721 4.350 0.002 0.000 0.275 230 E C -0.681 175.887 176.600 -0.053 0.000 0.918 230 E CA -1.037 55.356 56.400 -0.012 0.000 0.764 230 E CB 1.943 31.640 29.700 -0.006 0.000 1.252 230 E HN 0.899 nan 8.360 nan 0.000 0.449 231 G N 0.127 108.959 108.800 0.053 0.000 2.699 231 G HA2 0.118 4.079 3.960 0.002 0.000 0.246 231 G HA3 0.118 4.079 3.960 0.002 0.000 0.246 231 G C 1.032 175.997 174.900 0.109 0.000 1.219 231 G CA -0.395 44.750 45.100 0.075 0.000 0.866 231 G HN 0.274 nan 8.290 nan 0.000 0.572 232 V N 0.857 120.850 119.914 0.133 0.000 2.343 232 V HA -0.198 3.923 4.120 0.002 0.000 0.247 232 V C 3.134 179.347 176.094 0.199 0.000 1.051 232 V CA 2.005 64.433 62.300 0.213 0.000 1.036 232 V CB -0.753 31.127 31.823 0.095 0.000 0.654 232 V HN 0.703 nan 8.190 nan 0.000 0.451 233 V N -0.117 119.870 119.914 0.123 0.000 2.392 233 V HA -0.203 3.918 4.120 0.002 0.000 0.249 233 V C 1.965 178.112 176.094 0.088 0.000 1.059 233 V CA 2.492 64.853 62.300 0.101 0.000 1.051 233 V CB -1.586 30.280 31.823 0.073 0.000 0.658 233 V HN 0.682 nan 8.190 nan 0.000 0.455 234 T N -2.787 111.812 114.554 0.075 0.000 3.085 234 T HA 0.314 4.665 4.350 0.002 0.000 0.264 234 T C 1.517 176.229 174.700 0.019 0.000 1.019 234 T CA 0.465 62.590 62.100 0.041 0.000 0.910 234 T CB 0.306 69.194 68.868 0.034 0.000 1.059 234 T HN 0.576 nan 8.240 nan 0.000 0.542 235 R N -0.840 119.682 120.500 0.036 0.000 2.383 235 R HA 0.294 4.635 4.340 0.002 0.000 0.205 235 R C 0.380 176.539 176.300 -0.233 0.000 0.875 235 R CA -0.033 56.028 56.100 -0.064 0.000 1.039 235 R CB 0.413 30.699 30.300 -0.023 0.000 1.267 235 R HN 0.413 nan 8.270 nan 0.000 0.635 236 W N -0.372 120.925 121.300 -0.005 0.000 2.725 236 W HA 0.469 5.130 4.660 0.002 0.000 0.336 236 W C 0.526 177.044 176.519 -0.002 0.000 1.012 236 W CA 0.279 57.618 57.345 -0.010 0.000 1.566 236 W CB 1.111 30.556 29.460 -0.025 0.000 1.068 236 W HN 0.242 nan 8.180 nan 0.000 0.546 237 G N 1.917 110.821 108.800 0.172 0.000 2.256 237 G HA2 -0.138 3.823 3.960 0.002 0.000 0.272 237 G HA3 -0.138 3.823 3.960 0.002 0.000 0.272 237 G C -0.073 174.902 174.900 0.124 0.000 1.076 237 G CA 0.064 45.235 45.100 0.117 0.000 0.882 237 G HN 0.503 nan 8.290 nan 0.000 0.497 238 V N -2.180 117.814 119.914 0.133 0.000 2.904 238 V HA 0.869 4.990 4.120 0.002 0.000 0.305 238 V C 1.029 177.172 176.094 0.081 0.000 1.067 238 V CA 0.151 62.511 62.300 0.101 0.000 1.044 238 V CB 1.632 33.499 31.823 0.074 0.000 1.050 238 V HN 0.744 nan 8.190 nan 0.000 0.475 239 T N 3.048 117.648 114.554 0.076 0.000 2.932 239 T HA 0.240 4.591 4.350 0.002 0.000 0.312 239 T C 0.551 175.288 174.700 0.061 0.000 1.071 239 T CA -0.148 61.990 62.100 0.064 0.000 1.128 239 T CB -0.104 68.802 68.868 0.062 0.000 0.984 239 T HN 0.865 nan 8.240 nan 0.000 0.549 240 R N 2.892 123.424 120.500 0.052 0.000 2.679 240 R HA 0.265 4.606 4.340 0.002 0.000 0.268 240 R C -0.113 176.229 176.300 0.070 0.000 1.044 240 R CA -0.309 55.824 56.100 0.056 0.000 1.105 240 R CB 0.281 30.604 30.300 0.038 0.000 0.989 240 R HN 0.533 nan 8.270 nan 0.000 0.447 241 L N 4.317 125.607 121.223 0.110 0.000 2.312 241 L HA 0.406 4.747 4.340 0.002 0.000 0.281 241 L C -1.921 175.048 176.870 0.166 0.000 1.070 241 L CA -1.820 53.126 54.840 0.177 0.000 0.805 241 L CB 1.271 43.472 42.059 0.237 0.000 1.174 241 L HN 0.422 nan 8.230 nan 0.000 0.434 242 P HA 0.655 nan 4.420 nan 0.000 0.309 242 P C -1.299 175.917 177.300 -0.140 0.000 1.452 242 P CA -0.816 62.238 63.100 -0.077 0.000 1.053 242 P CB 2.842 34.525 31.700 -0.029 0.000 1.167 243 R N 1.334 121.578 120.500 -0.428 0.000 2.756 243 R HA 0.342 4.683 4.340 0.002 0.000 0.273 243 R C 1.088 177.211 176.300 -0.295 0.000 1.030 243 R CA -0.683 55.259 56.100 -0.263 0.000 0.887 243 R CB 0.395 30.635 30.300 -0.101 0.000 1.274 243 R HN 0.184 nan 8.270 nan 0.000 0.461 244 K N -0.572 119.735 120.400 -0.154 0.000 2.026 244 K HA -0.020 4.301 4.320 0.002 0.000 0.208 244 K C -0.115 176.401 176.600 -0.141 0.000 1.048 244 K CA 1.914 58.132 56.287 -0.116 0.000 0.929 244 K CB -0.023 32.444 32.500 -0.056 0.000 0.713 244 K HN 0.545 nan 8.250 nan 0.000 0.439 245 T N -1.343 113.140 114.554 -0.117 0.000 2.821 245 T HA 0.386 4.737 4.350 0.002 0.000 0.306 245 T C -2.155 172.623 174.700 0.130 0.000 1.313 245 T CA -0.821 61.262 62.100 -0.029 0.000 1.012 245 T CB 1.287 70.159 68.868 0.008 0.000 1.298 245 T HN 0.270 nan 8.240 nan 0.000 0.502 246 H N 0.735 119.809 119.070 0.007 0.000 3.141 246 H HA 0.339 4.896 4.556 0.001 0.000 0.309 246 H C 0.086 175.419 175.328 0.008 0.000 1.083 246 H CA -0.544 55.509 56.048 0.008 0.000 1.466 246 H CB 1.305 31.072 29.762 0.009 0.000 2.095 246 H HN 0.637 nan 8.280 nan 0.000 0.467 247 R N 1.615 122.141 120.500 0.043 0.000 2.307 247 R HA 0.217 4.558 4.340 0.002 0.000 0.199 247 R C 0.105 176.416 176.300 0.018 0.000 1.000 247 R CA 0.794 56.911 56.100 0.028 0.000 1.023 247 R CB 0.351 30.654 30.300 0.005 0.000 0.908 247 R HN 0.537 nan 8.270 nan 0.000 0.473 248 G N -0.052 108.748 108.800 0.000 0.000 2.643 248 G HA2 0.387 4.348 3.960 0.002 0.000 0.305 248 G HA3 0.387 4.348 3.960 0.002 0.000 0.305 248 G C -0.790 174.151 174.900 0.068 0.000 1.387 248 G CA -0.684 44.424 45.100 0.014 0.000 0.982 248 G HN 0.103 nan 8.290 nan 0.000 0.501 249 L N 1.963 123.250 121.223 0.106 0.000 2.546 249 L HA 0.499 4.840 4.340 0.002 0.000 0.185 249 L C 1.595 178.535 176.870 0.117 0.000 1.247 249 L CA 0.716 55.649 54.840 0.155 0.000 0.848 249 L CB -0.337 41.786 42.059 0.107 0.000 1.133 249 L HN 0.451 nan 8.230 nan 0.000 0.504 250 R N 1.576 122.124 120.500 0.080 0.000 3.268 250 R HA 0.222 4.563 4.340 0.002 0.000 0.217 250 R C -0.892 175.441 176.300 0.055 0.000 1.568 250 R CA 0.012 56.153 56.100 0.068 0.000 1.322 250 R CB -0.214 30.124 30.300 0.062 0.000 1.280 250 R HN 0.137 nan 8.270 nan 0.000 0.667 251 K N 0.620 121.046 120.400 0.044 0.000 2.482 251 K HA 0.396 4.717 4.320 0.002 0.000 0.257 251 K C -0.425 176.180 176.600 0.009 0.000 0.969 251 K CA -0.973 55.327 56.287 0.022 0.000 0.842 251 K CB 2.345 34.849 32.500 0.008 0.000 1.359 251 K HN -0.040 nan 8.250 nan 0.000 0.441 252 V N 1.156 121.062 119.914 -0.013 0.000 2.863 252 V HA 0.275 4.396 4.120 0.002 0.000 0.307 252 V C 1.217 177.292 176.094 -0.031 0.000 1.061 252 V CA 0.183 62.464 62.300 -0.031 0.000 1.024 252 V CB 1.491 33.275 31.823 -0.066 0.000 1.049 252 V HN 0.998 nan 8.190 nan 0.000 0.471 253 A N 1.638 124.441 122.820 -0.029 0.000 1.849 253 A HA 0.066 4.387 4.320 0.002 0.000 0.214 253 A C 1.067 178.629 177.584 -0.036 0.000 1.269 253 A CA 0.983 53.002 52.037 -0.029 0.000 0.605 253 A CB -0.290 18.702 19.000 -0.012 0.000 0.937 253 A HN 0.731 nan 8.150 nan 0.000 0.461 254 C N -0.149 119.131 119.300 -0.033 0.000 2.435 254 C HA 0.667 5.128 4.460 0.002 0.000 0.333 254 C C 1.270 176.227 174.990 -0.055 0.000 1.202 254 C CA -0.500 58.493 59.018 -0.041 0.000 1.830 254 C CB 0.516 28.245 27.740 -0.019 0.000 2.326 254 C HN 0.625 nan 8.230 nan 0.000 0.507 255 I N 2.370 122.900 120.570 -0.067 0.000 3.861 255 I HA 0.497 4.668 4.170 0.002 0.000 0.329 255 I C 0.641 176.715 176.117 -0.073 0.000 1.321 255 I CA 0.501 61.752 61.300 -0.081 0.000 1.126 255 I CB -0.749 37.203 38.000 -0.080 0.000 1.018 255 I HN 0.736 nan 8.210 nan 0.000 0.407 256 G N 0.967 109.736 108.800 -0.052 0.000 2.696 256 G HA2 0.728 4.689 3.960 0.002 0.000 0.151 256 G HA3 0.728 4.689 3.960 0.002 0.000 0.151 256 G C -1.763 173.140 174.900 0.004 0.000 1.197 256 G CA 0.050 45.131 45.100 -0.031 0.000 1.053 256 G HN 0.406 nan 8.290 nan 0.000 0.546 257 A N -1.770 121.073 122.820 0.039 0.000 2.532 257 A HA 0.597 4.918 4.320 0.002 0.000 0.290 257 A C 0.274 177.948 177.584 0.149 0.000 1.143 257 A CA -0.219 51.883 52.037 0.110 0.000 0.728 257 A CB 0.803 19.879 19.000 0.127 0.000 1.317 257 A HN 0.977 nan 8.150 nan 0.000 0.414 258 W N 0.484 121.837 121.300 0.087 0.000 2.342 258 W HA -0.073 4.587 4.660 0.001 0.000 0.297 258 W C -0.324 176.342 176.519 0.246 0.000 1.213 258 W CA 1.838 59.264 57.345 0.136 0.000 1.251 258 W CB -0.106 29.426 29.460 0.119 0.000 1.136 258 W HN 0.686 nan 8.180 nan 0.000 0.526 259 H N -0.450 118.773 119.070 0.255 0.000 2.792 259 H HA 0.351 4.908 4.556 0.002 0.000 0.298 259 H C -2.274 173.106 175.328 0.087 0.000 1.042 259 H CA -2.220 53.916 56.048 0.146 0.000 1.300 259 H CB 0.878 30.713 29.762 0.121 0.000 1.431 259 H HN -0.233 nan 8.280 nan 0.000 0.496 260 P HA 0.316 nan 4.420 nan 0.000 0.304 260 P C -0.441 176.836 177.300 -0.039 0.000 1.385 260 P CA -0.765 62.341 63.100 0.009 0.000 0.896 260 P CB 1.666 33.369 31.700 0.005 0.000 0.958 261 A N 4.984 127.730 122.820 -0.123 0.000 3.052 261 A HA 0.330 4.651 4.320 0.002 0.000 0.266 261 A C 0.244 177.768 177.584 -0.100 0.000 1.855 261 A CA 0.088 52.050 52.037 -0.125 0.000 1.473 261 A CB -1.113 17.786 19.000 -0.167 0.000 1.038 261 A HN 0.647 nan 8.150 nan 0.000 0.619 262 R N -1.591 118.863 120.500 -0.076 0.000 4.599 262 R HA 0.246 4.587 4.340 0.002 0.000 0.243 262 R C -1.817 174.458 176.300 -0.042 0.000 1.010 262 R CA -0.885 55.182 56.100 -0.055 0.000 1.340 262 R CB -0.315 29.958 30.300 -0.046 0.000 1.223 262 R HN -0.032 nan 8.270 nan 0.000 0.609 263 V N 2.730 122.623 119.914 -0.035 0.000 2.415 263 V HA 0.134 4.255 4.120 0.002 0.000 0.267 263 V C 0.923 177.013 176.094 -0.006 0.000 1.042 263 V CA 0.114 62.397 62.300 -0.029 0.000 1.000 263 V CB 1.047 32.854 31.823 -0.027 0.000 1.015 263 V HN 0.806 nan 8.190 nan 0.000 0.478 264 S N 3.552 119.249 115.700 -0.006 0.000 2.560 264 S HA -0.034 4.437 4.470 0.002 0.000 0.276 264 S C 0.779 175.422 174.600 0.072 0.000 1.350 264 S CA -0.001 58.216 58.200 0.028 0.000 1.024 264 S CB 0.192 63.397 63.200 0.008 0.000 0.864 264 S HN 0.721 nan 8.310 nan 0.000 0.536 265 Y N 2.304 122.581 120.300 -0.038 0.000 2.516 265 Y HA 0.053 4.604 4.550 0.002 0.000 0.291 265 Y C 2.335 178.217 175.900 -0.030 0.000 1.131 265 Y CA 1.795 59.883 58.100 -0.019 0.000 1.281 265 Y CB -0.770 37.690 38.460 0.001 0.000 1.013 265 Y HN 0.782 nan 8.280 nan 0.000 0.554 266 T N -1.829 112.681 114.554 -0.072 0.000 3.081 266 T HA 0.112 4.463 4.350 0.002 0.000 0.255 266 T C 0.764 175.264 174.700 -0.334 0.000 1.113 266 T CA 0.402 62.377 62.100 -0.208 0.000 1.082 266 T CB -1.130 67.677 68.868 -0.101 0.000 0.939 266 T HN 0.134 nan 8.240 nan 0.000 0.506 267 V N 1.125 120.857 119.914 -0.303 0.000 2.740 267 V HA 0.681 4.802 4.120 0.002 0.000 0.303 267 V C 0.416 176.062 176.094 -0.747 0.000 1.054 267 V CA -1.257 60.798 62.300 -0.408 0.000 1.106 267 V CB -0.191 31.489 31.823 -0.239 0.000 0.957 267 V HN 0.489 nan 8.190 nan 0.000 0.486 268 A N 6.352 128.591 122.820 -0.967 0.000 2.444 268 A HA 0.542 4.863 4.320 0.002 0.000 0.287 268 A C 0.465 177.573 177.584 -0.792 0.000 1.195 268 A CA -0.247 50.830 52.037 -1.601 0.000 0.858 268 A CB -0.409 17.901 19.000 -1.149 0.000 1.117 268 A HN 0.961 nan 8.150 nan 0.000 0.521 269 R N 1.821 121.988 120.500 -0.556 0.000 2.750 269 R HA 0.611 4.952 4.340 0.002 0.000 0.281 269 R C 0.366 176.734 176.300 0.112 0.000 0.972 269 R CA -0.419 55.608 56.100 -0.121 0.000 0.912 269 R CB 2.014 32.271 30.300 -0.071 0.000 1.187 269 R HN 0.881 nan 8.270 nan 0.000 0.464 270 A N 1.043 123.902 122.820 0.065 0.000 2.609 270 A HA 0.431 4.752 4.320 0.002 0.000 0.235 270 A C 0.540 178.030 177.584 -0.156 0.000 1.092 270 A CA 1.145 53.174 52.037 -0.014 0.000 0.780 270 A CB -0.156 18.845 19.000 0.002 0.000 1.031 270 A HN 0.896 nan 8.150 nan 0.000 0.515 271 G N -0.981 107.457 108.800 -0.604 0.000 2.356 271 G HA2 0.345 4.306 3.960 0.002 0.000 0.288 271 G HA3 0.345 4.306 3.960 0.002 0.000 0.288 271 G C -1.020 173.436 174.900 -0.740 0.000 1.302 271 G CA -0.618 44.009 45.100 -0.789 0.000 0.887 271 G HN 0.889 nan 8.290 nan 0.000 0.521 272 Q N 0.111 119.758 119.800 -0.255 0.000 2.386 272 Q HA 0.204 4.545 4.340 0.002 0.000 0.282 272 Q C -0.134 175.866 176.000 0.001 0.000 1.050 272 Q CA 0.417 56.206 55.803 -0.024 0.000 0.918 272 Q CB 0.763 29.574 28.738 0.123 0.000 1.266 272 Q HN 0.541 nan 8.270 nan 0.000 0.423 273 N N -0.199 118.504 118.700 0.004 0.000 2.264 273 N HA 0.417 5.158 4.740 0.002 0.000 0.288 273 N C -0.697 174.712 175.510 -0.169 0.000 1.094 273 N CA 0.578 53.611 53.050 -0.029 0.000 0.817 273 N CB 1.837 40.296 38.487 -0.047 0.000 1.604 273 N HN 0.789 nan 8.380 nan 0.000 0.473 274 G N 1.535 109.980 108.800 -0.591 0.000 2.795 274 G HA2 -0.254 3.707 3.960 0.002 0.000 0.664 274 G HA3 -0.254 3.707 3.960 0.002 0.000 0.664 274 G C -0.434 174.232 174.900 -0.389 0.000 1.381 274 G CA 0.247 44.970 45.100 -0.628 0.000 0.853 274 G HN 1.224 nan 8.290 nan 0.000 0.545 275 Y N -0.077 120.032 120.300 -0.318 0.000 3.305 275 Y HA -0.218 4.333 4.550 0.002 0.000 0.209 275 Y C 0.468 176.357 175.900 -0.017 0.000 1.354 275 Y CA 1.514 59.538 58.100 -0.126 0.000 1.392 275 Y CB -1.964 36.463 38.460 -0.056 0.000 1.446 275 Y HN 0.878 nan 8.280 nan 0.000 0.553 276 H N 0.398 119.404 119.070 -0.106 0.000 2.457 276 H HA 0.353 4.910 4.556 0.002 0.000 0.335 276 H C 0.250 175.543 175.328 -0.058 0.000 1.115 276 H CA -0.628 55.352 56.048 -0.113 0.000 1.219 276 H CB 0.827 30.545 29.762 -0.073 0.000 1.471 276 H HN 0.442 nan 8.280 nan 0.000 0.491 277 H N 3.455 122.500 119.070 -0.042 0.000 2.897 277 H HA 0.119 4.676 4.556 0.002 0.000 0.347 277 H C -0.244 175.079 175.328 -0.010 0.000 1.068 277 H CA -0.188 55.831 56.048 -0.048 0.000 1.426 277 H CB 0.367 30.097 29.762 -0.054 0.000 1.410 277 H HN 0.479 nan 8.280 nan 0.000 0.597 278 R N 2.671 123.039 120.500 -0.220 0.000 2.626 278 R HA 0.228 4.569 4.340 0.002 0.000 0.274 278 R C -1.182 174.915 176.300 -0.340 0.000 1.031 278 R CA -0.750 55.206 56.100 -0.241 0.000 0.898 278 R CB 2.164 32.357 30.300 -0.178 0.000 1.222 278 R HN 0.607 nan 8.270 nan 0.000 0.455 279 T N 1.682 116.094 114.554 -0.237 0.000 2.779 279 T HA 0.311 4.662 4.350 0.002 0.000 0.280 279 T C -0.656 173.975 174.700 -0.116 0.000 0.987 279 T CA -0.474 61.519 62.100 -0.178 0.000 0.966 279 T CB 1.326 70.111 68.868 -0.138 0.000 0.933 279 T HN 0.397 nan 8.240 nan 0.000 0.442 280 E N 4.434 124.570 120.200 -0.108 0.000 2.182 280 E HA 0.420 4.771 4.350 0.002 0.000 0.258 280 E C -0.575 175.980 176.600 -0.075 0.000 0.879 280 E CA -0.489 55.856 56.400 -0.093 0.000 0.754 280 E CB 0.804 30.442 29.700 -0.104 0.000 1.162 280 E HN 0.564 nan 8.360 nan 0.000 0.419 281 M N 2.591 122.156 119.600 -0.058 0.000 2.368 281 M HA 0.279 4.760 4.480 0.002 0.000 0.311 281 M C 0.255 176.522 176.300 -0.055 0.000 1.168 281 M CA -0.471 54.799 55.300 -0.049 0.000 1.044 281 M CB 0.857 33.438 32.600 -0.033 0.000 1.506 281 M HN 0.491 nan 8.290 nan 0.000 0.475 282 N N 0.807 119.474 118.700 -0.055 0.000 2.758 282 N HA -0.125 4.615 4.740 0.002 0.000 0.248 282 N C -1.285 174.173 175.510 -0.087 0.000 1.076 282 N CA 0.671 53.683 53.050 -0.063 0.000 0.696 282 N CB -0.923 37.535 38.487 -0.048 0.000 0.979 282 N HN 0.510 nan 8.380 nan 0.000 0.550 283 K N 1.316 121.651 120.400 -0.110 0.000 2.285 283 K HA 0.150 4.471 4.320 0.002 0.000 0.286 283 K C 0.726 177.210 176.600 -0.193 0.000 1.072 283 K CA -0.291 55.913 56.287 -0.138 0.000 0.913 283 K CB 1.385 33.805 32.500 -0.133 0.000 1.067 283 K HN 0.184 nan 8.250 nan 0.000 0.479 284 K N 3.732 123.979 120.400 -0.254 0.000 2.402 284 K HA 0.071 4.392 4.320 0.002 0.000 0.285 284 K C 0.019 176.329 176.600 -0.483 0.000 1.054 284 K CA -0.071 55.982 56.287 -0.391 0.000 1.001 284 K CB 0.206 32.394 32.500 -0.520 0.000 0.946 284 K HN 0.552 nan 8.250 nan 0.000 0.473 285 I N 6.658 127.027 120.570 -0.335 0.000 2.243 285 I HA 0.002 4.173 4.170 0.002 0.000 0.297 285 I C 0.078 176.125 176.117 -0.116 0.000 1.161 285 I CA -0.268 60.903 61.300 -0.215 0.000 1.298 285 I CB 0.091 37.972 38.000 -0.198 0.000 1.475 285 I HN 0.852 nan 8.210 nan 0.000 0.561 286 Y N 5.426 125.717 120.300 -0.016 0.000 2.274 286 Y HA -0.090 4.461 4.550 0.002 0.000 0.290 286 Y C 1.275 177.194 175.900 0.032 0.000 1.145 286 Y CA 0.896 58.996 58.100 0.000 0.000 1.203 286 Y CB 0.265 38.718 38.460 -0.012 0.000 0.984 286 Y HN 0.429 nan 8.280 nan 0.000 0.533 287 K N -0.047 120.485 120.400 0.220 0.000 2.542 287 K HA 0.419 4.740 4.320 0.002 0.000 0.259 287 K C -1.679 175.052 176.600 0.218 0.000 0.932 287 K CA -0.528 55.887 56.287 0.213 0.000 0.820 287 K CB 1.719 34.368 32.500 0.250 0.000 1.345 287 K HN -0.102 nan 8.250 nan 0.000 0.432 288 M N 1.609 121.305 119.600 0.159 0.000 2.535 288 M HA 0.611 5.092 4.480 0.002 0.000 0.314 288 M C 0.013 176.280 176.300 -0.055 0.000 1.153 288 M CA -0.470 54.875 55.300 0.075 0.000 0.924 288 M CB 2.295 34.904 32.600 0.015 0.000 1.710 288 M HN 0.887 nan 8.290 nan 0.000 0.451 289 G N 1.391 109.897 108.800 -0.491 0.000 2.428 289 G HA2 0.552 4.513 3.960 0.002 0.000 0.305 289 G HA3 0.552 4.513 3.960 0.002 0.000 0.305 289 G C -2.324 171.851 174.900 -1.207 0.000 1.260 289 G CA -0.635 44.029 45.100 -0.726 0.000 0.853 289 G HN 0.626 nan 8.290 nan 0.000 0.480 290 K N -0.977 118.909 120.400 -0.857 0.000 2.568 290 K HA 0.601 4.922 4.320 0.002 0.000 0.273 290 K C 1.017 177.624 176.600 0.013 0.000 0.951 290 K CA 0.001 56.059 56.287 -0.382 0.000 0.854 290 K CB 1.742 34.137 32.500 -0.175 0.000 1.424 290 K HN 0.433 nan 8.250 nan 0.000 0.427 291 S N 0.796 116.609 115.700 0.188 0.000 2.374 291 S HA -0.069 4.402 4.470 0.002 0.000 0.227 291 S C 0.867 175.576 174.600 0.181 0.000 1.037 291 S CA 1.778 60.141 58.200 0.271 0.000 1.024 291 S CB -0.395 62.931 63.200 0.212 0.000 0.861 291 S HN 0.681 nan 8.310 nan 0.000 0.456 292 G N -0.545 108.324 108.800 0.115 0.000 2.580 292 G HA2 0.452 4.413 3.960 0.002 0.000 0.278 292 G HA3 0.452 4.413 3.960 0.002 0.000 0.278 292 G C -0.219 174.718 174.900 0.060 0.000 1.212 292 G CA -0.430 44.722 45.100 0.086 0.000 0.939 292 G HN 0.474 nan 8.290 nan 0.000 0.513 293 Q N -1.193 118.626 119.800 0.032 0.000 2.110 293 Q HA 0.154 4.495 4.340 0.002 0.000 0.232 293 Q C 1.050 177.065 176.000 0.026 0.000 0.810 293 Q CA -0.348 55.474 55.803 0.033 0.000 1.083 293 Q CB 1.281 30.034 28.738 0.024 0.000 1.193 293 Q HN 0.711 nan 8.270 nan 0.000 0.471 294 E N 0.626 120.836 120.200 0.017 0.000 2.115 294 E HA 0.148 4.499 4.350 0.002 0.000 0.213 294 E C -0.082 176.549 176.600 0.051 0.000 0.936 294 E CA 0.271 56.678 56.400 0.012 0.000 0.947 294 E CB 0.263 29.943 29.700 -0.033 0.000 1.169 294 E HN 0.110 nan 8.360 nan 0.000 0.497 295 S N 1.247 116.992 115.700 0.075 0.000 2.558 295 S HA 0.033 4.504 4.470 0.002 0.000 0.288 295 S C 0.096 174.794 174.600 0.163 0.000 1.318 295 S CA 0.814 59.107 58.200 0.155 0.000 1.056 295 S CB -0.004 63.291 63.200 0.157 0.000 0.853 295 S HN 0.524 nan 8.310 nan 0.000 0.505 296 H N 1.501 120.602 119.070 0.052 0.000 1.452 296 H HA -0.280 4.277 4.556 0.002 0.000 0.090 296 H C 0.844 176.226 175.328 0.089 0.000 2.831 296 H CA 2.183 58.269 56.048 0.063 0.000 1.901 296 H CB -0.376 29.420 29.762 0.056 0.000 2.257 296 H HN 0.731 nan 8.280 nan 0.000 0.961 297 E N -1.096 118.768 120.200 -0.561 0.000 3.072 297 E HA 0.574 4.925 4.350 0.002 0.000 0.281 297 E C -0.861 175.531 176.600 -0.347 0.000 1.161 297 E CA 1.212 57.467 56.400 -0.242 0.000 2.012 297 E CB 0.114 29.760 29.700 -0.090 0.000 2.263 297 E HN 1.028 nan 8.360 nan 0.000 1.016 298 A N -1.077 121.427 122.820 -0.527 0.000 2.557 298 A HA 0.568 4.889 4.320 0.002 0.000 0.292 298 A C -0.266 177.205 177.584 -0.189 0.000 1.139 298 A CA 0.022 51.917 52.037 -0.236 0.000 0.665 298 A CB 0.805 19.799 19.000 -0.010 0.000 1.285 298 A HN 0.299 nan 8.150 nan 0.000 0.433 299 C N 0.759 120.123 119.300 0.107 0.000 3.336 299 C HA 0.549 5.010 4.460 0.002 0.000 0.291 299 C C 0.826 175.922 174.990 0.177 0.000 1.363 299 C CA 0.565 59.740 59.018 0.263 0.000 1.737 299 C CB -1.407 26.486 27.740 0.256 0.000 2.274 299 C HN 2.011 nan 8.230 nan 0.000 0.663 300 T N -0.724 113.896 114.554 0.109 0.000 0.541 300 T HA -0.208 4.143 4.350 0.002 0.000 0.774 300 T C -0.735 173.930 174.700 -0.059 0.000 0.992 300 T CA -0.105 62.007 62.100 0.020 0.000 4.077 300 T CB -0.722 68.144 68.868 -0.004 0.000 2.303 300 T HN 0.591 nan 8.240 nan 0.000 0.398 301 E N 1.022 121.025 120.200 -0.328 0.000 2.417 301 E HA 0.479 4.830 4.350 0.002 0.000 0.261 301 E C -0.569 175.891 176.600 -0.234 0.000 1.000 301 E CA 0.288 56.206 56.400 -0.804 0.000 0.919 301 E CB 0.125 29.356 29.700 -0.782 0.000 0.955 301 E HN 0.383 nan 8.360 nan 0.000 0.455 302 F N 1.419 121.387 119.950 0.029 0.000 2.641 302 F HA 0.097 4.625 4.527 0.002 0.000 0.308 302 F C 0.956 176.762 175.800 0.009 0.000 1.105 302 F CA -1.060 56.951 58.000 0.018 0.000 0.964 302 F CB 1.226 40.228 39.000 0.002 0.000 1.294 302 F HN 0.368 nan 8.300 nan 0.000 0.442 303 D N 1.110 121.631 120.400 0.202 0.000 1.592 303 D HA -0.262 4.379 4.640 0.002 0.000 0.613 303 D C 0.472 176.832 176.300 0.100 0.000 0.869 303 D CA 1.727 55.794 54.000 0.112 0.000 1.669 303 D CB -0.011 40.836 40.800 0.078 0.000 1.095 303 D HN 0.441 nan 8.370 nan 0.000 0.363 304 R N -1.981 118.604 120.500 0.141 0.000 2.752 304 R HA 0.359 4.700 4.340 0.002 0.000 0.271 304 R C -0.806 175.651 176.300 0.263 0.000 1.026 304 R CA -0.455 55.744 56.100 0.164 0.000 0.901 304 R CB 2.097 32.226 30.300 -0.285 0.000 1.243 304 R HN 0.158 nan 8.270 nan 0.000 0.463 305 T N 0.708 115.496 114.554 0.391 0.000 2.922 305 T HA 0.175 4.526 4.350 0.002 0.000 0.285 305 T C -0.850 173.983 174.700 0.222 0.000 1.005 305 T CA -0.530 61.769 62.100 0.331 0.000 1.061 305 T CB 0.684 69.784 68.868 0.388 0.000 1.007 305 T HN 0.399 nan 8.240 nan 0.000 0.502 306 E N 3.265 123.542 120.200 0.130 0.000 2.614 306 E HA 0.159 4.510 4.350 0.002 0.000 0.245 306 E C -0.480 176.183 176.600 0.104 0.000 1.039 306 E CA 0.689 57.128 56.400 0.066 0.000 0.948 306 E CB -0.085 29.633 29.700 0.030 0.000 0.937 306 E HN 0.337 nan 8.360 nan 0.000 0.498 307 K N 2.951 123.409 120.400 0.097 0.000 2.601 307 K HA 0.176 4.497 4.320 0.002 0.000 0.249 307 K C -1.207 175.451 176.600 0.096 0.000 0.966 307 K CA -0.836 55.543 56.287 0.153 0.000 0.827 307 K CB 1.745 34.342 32.500 0.161 0.000 1.178 307 K HN 0.440 nan 8.250 nan 0.000 0.437 308 D N 2.312 122.762 120.400 0.084 0.000 2.423 308 D HA -0.001 4.640 4.640 0.002 0.000 0.238 308 D C 1.195 177.546 176.300 0.085 0.000 1.142 308 D CA -0.187 53.850 54.000 0.062 0.000 0.884 308 D CB 0.768 41.581 40.800 0.021 0.000 1.199 308 D HN 0.356 nan 8.370 nan 0.000 0.438 309 I N 1.570 122.157 120.570 0.028 0.000 3.111 309 I HA -0.042 4.129 4.170 0.002 0.000 0.272 309 I C 1.412 177.617 176.117 0.145 0.000 1.268 309 I CA 0.443 61.745 61.300 0.003 0.000 1.467 309 I CB -1.964 35.898 38.000 -0.228 0.000 1.087 309 I HN 0.376 nan 8.210 nan 0.000 0.467 310 T N 4.513 119.144 114.554 0.128 0.000 2.926 310 T HA 0.155 4.506 4.350 0.002 0.000 0.307 310 T C -2.273 172.294 174.700 -0.222 0.000 1.059 310 T CA -0.923 61.133 62.100 -0.073 0.000 1.122 310 T CB 0.842 69.712 68.868 0.003 0.000 0.972 310 T HN 0.057 nan 8.240 nan 0.000 0.545 311 P HA 0.212 nan 4.420 nan 0.000 0.279 311 P C -0.543 176.661 177.300 -0.160 0.000 1.239 311 P CA -0.704 62.217 63.100 -0.300 0.000 0.789 311 P CB 0.505 31.980 31.700 -0.374 0.000 0.933 312 M N 2.755 122.368 119.600 0.021 0.000 2.239 312 M HA 0.338 4.819 4.480 0.002 0.000 0.348 312 M C 1.352 177.674 176.300 0.037 0.000 1.239 312 M CA 1.770 57.136 55.300 0.110 0.000 1.114 312 M CB -0.976 31.814 32.600 0.316 0.000 1.641 312 M HN 0.800 nan 8.290 nan 0.000 0.453 313 G N 2.146 110.965 108.800 0.032 0.000 2.213 313 G HA2 0.018 3.979 3.960 0.002 0.000 0.236 313 G HA3 0.018 3.979 3.960 0.002 0.000 0.236 313 G C 0.780 175.688 174.900 0.014 0.000 0.991 313 G CA -0.017 45.093 45.100 0.017 0.000 0.629 313 G HN 1.910 nan 8.290 nan 0.000 0.517 314 G N -1.141 107.647 108.800 -0.020 0.000 2.758 314 G HA2 0.155 4.116 3.960 0.002 0.000 0.686 314 G HA3 0.155 4.116 3.960 0.002 0.000 0.686 314 G C -0.193 174.671 174.900 -0.060 0.000 1.389 314 G CA -0.173 44.921 45.100 -0.011 0.000 0.845 314 G HN 1.247 nan 8.290 nan 0.000 0.572 315 F N 1.529 121.570 119.950 0.151 0.000 2.533 315 F HA 0.353 4.881 4.527 0.002 0.000 0.378 315 F C -1.180 174.720 175.800 0.167 0.000 1.070 315 F CA -0.626 57.455 58.000 0.136 0.000 1.172 315 F CB 0.898 39.976 39.000 0.129 0.000 1.085 315 F HN 0.159 nan 8.300 nan 0.000 0.552 316 P HA -0.053 nan 4.420 nan 0.000 0.262 316 P C -0.048 177.438 177.300 0.310 0.000 1.199 316 P CA 1.022 64.259 63.100 0.228 0.000 0.763 316 P CB 0.203 32.010 31.700 0.177 0.000 0.790 317 H N 1.583 120.747 119.070 0.156 0.000 3.631 317 H HA -0.302 4.255 4.556 0.002 0.000 0.202 317 H C 0.442 175.876 175.328 0.177 0.000 1.029 317 H CA 1.772 57.901 56.048 0.135 0.000 1.208 317 H CB -1.716 28.111 29.762 0.107 0.000 1.124 317 H HN 0.518 nan 8.280 nan 0.000 0.329 318 Y N 0.120 120.479 120.300 0.098 0.000 2.186 318 Y HA 0.432 4.982 4.550 0.002 0.000 0.286 318 Y C 1.721 177.648 175.900 0.046 0.000 1.109 318 Y CA 2.357 60.500 58.100 0.071 0.000 1.099 318 Y CB 0.276 38.831 38.460 0.158 0.000 1.030 318 Y HN 0.546 nan 8.280 nan 0.000 0.495 319 G N -0.318 108.626 108.800 0.240 0.000 2.340 319 G HA2 0.183 4.144 3.960 0.002 0.000 0.282 319 G HA3 0.183 4.144 3.960 0.002 0.000 0.282 319 G C -2.118 173.064 174.900 0.470 0.000 1.312 319 G CA -0.484 44.736 45.100 0.200 0.000 0.942 319 G HN 0.547 nan 8.290 nan 0.000 0.495 320 V N 0.241 120.367 119.914 0.352 0.000 2.417 320 V HA 0.675 4.796 4.120 0.002 0.000 0.291 320 V C 0.207 176.566 176.094 0.441 0.000 1.024 320 V CA -0.671 61.830 62.300 0.336 0.000 0.861 320 V CB 1.283 33.214 31.823 0.181 0.000 0.985 320 V HN 1.024 nan 8.190 nan 0.000 0.436 321 V N 6.855 127.057 119.914 0.480 0.000 2.508 321 V HA 0.416 4.537 4.120 0.002 0.000 0.281 321 V C 0.252 176.509 176.094 0.271 0.000 1.041 321 V CA -0.041 62.475 62.300 0.361 0.000 1.016 321 V CB 1.211 33.218 31.823 0.306 0.000 0.984 321 V HN 0.940 nan 8.190 nan 0.000 0.478 322 K N 3.188 123.729 120.400 0.235 0.000 3.072 322 K HA 0.536 4.857 4.320 0.002 0.000 0.216 322 K C -0.215 176.487 176.600 0.170 0.000 1.253 322 K CA 0.352 56.751 56.287 0.187 0.000 0.891 322 K CB 0.628 33.211 32.500 0.138 0.000 1.224 322 K HN 0.937 nan 8.250 nan 0.000 0.570 323 G N 0.643 109.564 108.800 0.201 0.000 2.450 323 G HA2 0.106 4.067 3.960 0.002 0.000 0.273 323 G HA3 0.106 4.067 3.960 0.002 0.000 0.273 323 G C -1.634 173.350 174.900 0.140 0.000 1.221 323 G CA -0.863 44.327 45.100 0.149 0.000 0.900 323 G HN 0.281 nan 8.290 nan 0.000 0.483 324 D N 0.643 121.090 120.400 0.079 0.000 2.488 324 D HA 0.474 5.115 4.640 0.002 0.000 0.238 324 D C -0.390 175.970 176.300 0.100 0.000 1.138 324 D CA 1.029 55.030 54.000 0.001 0.000 0.873 324 D CB 0.397 41.228 40.800 0.053 0.000 1.183 324 D HN 0.571 nan 8.370 nan 0.000 0.458 325 Y N -0.290 120.064 120.300 0.089 0.000 2.588 325 Y HA 0.659 5.210 4.550 0.002 0.000 0.343 325 Y C -1.790 174.146 175.900 0.059 0.000 1.065 325 Y CA -1.706 56.438 58.100 0.074 0.000 1.038 325 Y CB 1.151 39.651 38.460 0.068 0.000 1.297 325 Y HN 0.377 nan 8.280 nan 0.000 0.467 326 L N 3.533 124.946 121.223 0.318 0.000 2.439 326 L HA 0.623 4.964 4.340 0.002 0.000 0.270 326 L C -1.776 175.183 176.870 0.148 0.000 0.972 326 L CA -0.992 53.970 54.840 0.203 0.000 0.836 326 L CB 1.669 43.788 42.059 0.101 0.000 1.255 326 L HN 0.858 nan 8.230 nan 0.000 0.404 327 M N 5.936 125.626 119.600 0.151 0.000 2.063 327 M HA 0.402 4.883 4.480 0.002 0.000 0.348 327 M C -0.735 175.614 176.300 0.081 0.000 1.180 327 M CA -0.007 55.350 55.300 0.095 0.000 1.059 327 M CB 1.262 33.931 32.600 0.115 0.000 1.544 327 M HN 0.410 nan 8.290 nan 0.000 0.447 328 I N 3.382 123.973 120.570 0.035 0.000 2.404 328 I HA 0.380 4.551 4.170 0.002 0.000 0.293 328 I C -0.140 175.998 176.117 0.035 0.000 0.992 328 I CA -0.674 60.619 61.300 -0.011 0.000 1.149 328 I CB 1.242 39.201 38.000 -0.069 0.000 1.315 328 I HN 0.576 nan 8.210 nan 0.000 0.446 329 K N 6.288 126.701 120.400 0.022 0.000 2.484 329 K HA 0.421 4.742 4.320 0.002 0.000 0.280 329 K C 0.660 177.285 176.600 0.041 0.000 1.013 329 K CA 1.036 57.385 56.287 0.103 0.000 1.029 329 K CB -0.161 32.337 32.500 -0.002 0.000 0.902 329 K HN 0.975 nan 8.250 nan 0.000 0.481 330 G N 2.708 111.545 108.800 0.062 0.000 2.569 330 G HA2 -0.353 3.608 3.960 0.002 0.000 0.259 330 G HA3 -0.353 3.608 3.960 0.002 0.000 0.259 330 G C 0.033 174.935 174.900 0.003 0.000 1.263 330 G CA -0.297 44.820 45.100 0.027 0.000 0.928 330 G HN 1.175 nan 8.290 nan 0.000 0.572 331 C N -1.039 118.254 119.300 -0.012 0.000 2.703 331 C HA 0.628 5.089 4.460 0.002 0.000 0.411 331 C C 1.216 176.179 174.990 -0.044 0.000 1.290 331 C CA -0.427 58.574 59.018 -0.028 0.000 2.054 331 C CB -0.201 27.518 27.740 -0.035 0.000 2.732 331 C HN 2.001 nan 8.230 nan 0.000 0.650 332 C N 4.070 123.340 119.300 -0.050 0.000 2.701 332 C HA 0.688 5.149 4.460 0.002 0.000 0.336 332 C C 0.001 174.954 174.990 -0.061 0.000 1.123 332 C CA -0.327 58.654 59.018 -0.062 0.000 1.326 332 C CB 0.357 28.058 27.740 -0.065 0.000 1.833 332 C HN 1.424 nan 8.230 nan 0.000 0.473 333 V N 4.664 124.536 119.914 -0.070 0.000 2.872 333 V HA 0.751 4.872 4.120 0.002 0.000 0.307 333 V C 1.014 177.077 176.094 -0.053 0.000 1.072 333 V CA 1.371 63.631 62.300 -0.066 0.000 1.148 333 V CB -0.074 31.702 31.823 -0.078 0.000 0.954 333 V HN 2.523 nan 8.190 nan 0.000 0.490 334 G N 3.941 112.716 108.800 -0.041 0.000 2.422 334 G HA2 0.055 4.016 3.960 0.002 0.000 0.607 334 G HA3 0.055 4.016 3.960 0.002 0.000 0.607 334 G C -2.503 172.389 174.900 -0.012 0.000 1.270 334 G CA -0.156 44.928 45.100 -0.027 0.000 0.992 334 G HN 0.782 nan 8.290 nan 0.000 0.499 335 P HA 0.356 nan 4.420 nan 0.000 0.275 335 P C -0.119 177.213 177.300 0.052 0.000 1.290 335 P CA 0.515 63.631 63.100 0.027 0.000 0.746 335 P CB 0.496 32.220 31.700 0.040 0.000 1.708 336 K N -1.135 119.330 120.400 0.108 0.000 2.498 336 K HA 0.346 4.667 4.320 0.002 0.000 0.254 336 K C -0.748 175.994 176.600 0.237 0.000 0.933 336 K CA -0.683 55.702 56.287 0.164 0.000 0.806 336 K CB 1.936 34.567 32.500 0.218 0.000 1.301 336 K HN 0.042 nan 8.250 nan 0.000 0.432 337 K N 0.305 120.896 120.400 0.317 0.000 3.167 337 K HA -0.240 4.081 4.320 0.002 0.000 0.272 337 K C -0.520 176.262 176.600 0.303 0.000 1.137 337 K CA 0.659 57.154 56.287 0.348 0.000 0.800 337 K CB -1.061 31.587 32.500 0.246 0.000 1.253 337 K HN 0.531 nan 8.250 nan 0.000 0.497 338 R N 0.662 121.283 120.500 0.202 0.000 2.637 338 R HA 0.404 4.745 4.340 0.002 0.000 0.291 338 R C -0.379 175.857 176.300 -0.107 0.000 0.963 338 R CA -0.806 55.326 56.100 0.054 0.000 0.901 338 R CB 1.435 31.701 30.300 -0.057 0.000 1.160 338 R HN 0.007 nan 8.270 nan 0.000 0.457 339 V N 5.010 124.732 119.914 -0.321 0.000 2.555 339 V HA -0.044 4.077 4.120 0.002 0.000 0.299 339 V C 0.166 176.072 176.094 -0.312 0.000 1.012 339 V CA 0.429 62.395 62.300 -0.558 0.000 1.180 339 V CB 0.174 31.769 31.823 -0.380 0.000 0.887 339 V HN 0.503 nan 8.190 nan 0.000 0.476 340 V N 2.287 122.018 119.914 -0.306 0.000 2.604 340 V HA 0.818 4.939 4.120 0.002 0.000 0.305 340 V C -0.263 175.759 176.094 -0.119 0.000 1.043 340 V CA -0.440 61.765 62.300 -0.158 0.000 0.888 340 V CB 1.905 33.657 31.823 -0.118 0.000 0.995 340 V HN 0.749 nan 8.190 nan 0.000 0.429 341 T N 4.893 119.418 114.554 -0.049 0.000 2.829 341 T HA 0.784 5.135 4.350 0.002 0.000 0.280 341 T C -1.014 173.714 174.700 0.047 0.000 0.999 341 T CA -0.369 61.741 62.100 0.015 0.000 0.983 341 T CB 0.982 69.878 68.868 0.048 0.000 0.968 341 T HN 0.675 nan 8.240 nan 0.000 0.446 342 L N 4.930 126.225 121.223 0.120 0.000 2.341 342 L HA 0.730 5.071 4.340 0.002 0.000 0.278 342 L C 0.067 177.133 176.870 0.325 0.000 1.005 342 L CA -0.739 54.157 54.840 0.093 0.000 0.818 342 L CB 1.702 43.738 42.059 -0.038 0.000 1.259 342 L HN 0.478 nan 8.230 nan 0.000 0.418 343 R N 2.748 123.418 120.500 0.284 0.000 2.651 343 R HA 0.414 4.755 4.340 0.002 0.000 0.278 343 R C -1.272 175.239 176.300 0.352 0.000 1.010 343 R CA -0.696 55.631 56.100 0.378 0.000 0.896 343 R CB 1.736 32.182 30.300 0.243 0.000 1.211 343 R HN 0.711 nan 8.270 nan 0.000 0.456 344 Q N 1.418 121.444 119.800 0.377 0.000 2.315 344 Q HA 0.020 4.361 4.340 0.002 0.000 0.289 344 Q C -0.021 176.052 176.000 0.120 0.000 1.044 344 Q CA 0.507 56.467 55.803 0.262 0.000 0.920 344 Q CB 0.678 29.474 28.738 0.096 0.000 1.214 344 Q HN 0.541 nan 8.270 nan 0.000 0.392 345 S N 1.677 117.418 115.700 0.070 0.000 2.563 345 S HA -0.069 4.402 4.470 0.002 0.000 0.294 345 S C 0.824 175.436 174.600 0.021 0.000 1.279 345 S CA -0.488 57.728 58.200 0.026 0.000 1.069 345 S CB 0.336 63.536 63.200 0.000 0.000 0.828 345 S HN 0.578 nan 8.310 nan 0.000 0.497 346 L N 5.889 127.121 121.223 0.015 0.000 2.217 346 L HA 0.203 4.544 4.340 0.002 0.000 0.211 346 L C 0.929 177.800 176.870 0.001 0.000 1.107 346 L CA 1.435 56.281 54.840 0.011 0.000 0.783 346 L CB -0.566 41.493 42.059 -0.000 0.000 0.919 346 L HN 0.838 nan 8.230 nan 0.000 0.442 347 L N 0.229 121.450 121.223 -0.004 0.000 2.391 347 L HA 0.268 4.609 4.340 0.002 0.000 0.249 347 L C -0.025 176.840 176.870 -0.008 0.000 1.308 347 L CA -0.814 54.022 54.840 -0.007 0.000 1.209 347 L CB -1.057 40.996 42.059 -0.010 0.000 1.401 347 L HN 0.013 nan 8.230 nan 0.000 0.416 348 K N 1.200 121.596 120.400 -0.007 0.000 2.253 348 K HA 0.074 4.395 4.320 0.002 0.000 0.273 348 K C 0.178 176.772 176.600 -0.008 0.000 1.118 348 K CA 0.445 56.727 56.287 -0.008 0.000 1.100 348 K CB 0.117 32.612 32.500 -0.008 0.000 0.932 348 K HN 0.677 nan 8.250 nan 0.000 0.433 349 Q N 1.159 120.954 119.800 -0.009 0.000 2.652 349 Q HA 0.164 4.505 4.340 0.002 0.000 0.211 349 Q C -0.141 175.854 176.000 -0.009 0.000 0.858 349 Q CA 0.344 56.142 55.803 -0.009 0.000 0.895 349 Q CB 0.905 29.638 28.738 -0.009 0.000 1.194 349 Q HN 0.693 nan 8.270 nan 0.000 0.645 350 T N -0.535 114.012 114.554 -0.010 0.000 5.047 350 T HA 0.215 4.566 4.350 0.002 0.000 0.324 350 T C -0.737 173.956 174.700 -0.012 0.000 0.885 350 T CA 0.389 62.482 62.100 -0.012 0.000 0.672 350 T CB 0.364 69.225 68.868 -0.012 0.000 0.762 350 T HN 0.219 nan 8.240 nan 0.000 0.353 351 S N 1.217 116.910 115.700 -0.012 0.000 4.186 351 S HA 0.035 4.506 4.470 0.002 0.000 0.640 351 S C -1.599 172.992 174.600 -0.015 0.000 0.883 351 S CA -0.397 57.795 58.200 -0.013 0.000 1.084 351 S CB -0.071 63.122 63.200 -0.012 0.000 0.394 351 S HN 0.953 nan 8.310 nan 0.000 1.585 352 R N 1.552 122.043 120.500 -0.015 0.000 2.531 352 R HA 0.762 5.103 4.340 0.002 0.000 0.293 352 R C 0.612 176.903 176.300 -0.016 0.000 1.124 352 R CA -0.656 55.434 56.100 -0.017 0.000 0.945 352 R CB -0.099 30.192 30.300 -0.016 0.000 1.195 352 R HN 0.696 nan 8.270 nan 0.000 0.433 353 L N 0.420 121.632 121.223 -0.018 0.000 6.255 353 L HA -0.473 3.868 4.340 0.002 0.000 0.053 353 L C 1.573 178.428 176.870 -0.026 0.000 1.736 353 L CA 1.596 56.421 54.840 -0.025 0.000 1.818 353 L CB -1.329 40.712 42.059 -0.030 0.000 2.566 353 L HN 0.849 nan 8.230 nan 0.000 0.975 354 A N -1.342 121.458 122.820 -0.034 0.000 1.896 354 A HA 0.305 4.626 4.320 0.002 0.000 0.213 354 A C 1.664 179.234 177.584 -0.024 0.000 1.306 354 A CA 1.359 53.374 52.037 -0.036 0.000 0.626 354 A CB -0.214 18.748 19.000 -0.063 0.000 0.994 354 A HN 0.732 nan 8.150 nan 0.000 0.475 355 L N -2.154 119.056 121.223 -0.022 0.000 3.572 355 L HA -0.325 4.016 4.340 0.002 0.000 0.053 355 L C 0.782 177.648 176.870 -0.008 0.000 4.349 355 L CA 1.923 56.755 54.840 -0.014 0.000 0.629 355 L CB -1.076 40.975 42.059 -0.013 0.000 3.504 355 L HN 0.632 nan 8.230 nan 0.000 0.812 356 E N 0.478 120.676 120.200 -0.004 0.000 2.242 356 E HA 0.378 4.728 4.350 0.002 0.000 0.275 356 E C -0.350 176.262 176.600 0.019 0.000 1.002 356 E CA -0.231 56.172 56.400 0.005 0.000 0.841 356 E CB 1.665 31.365 29.700 0.001 0.000 1.109 356 E HN 0.274 nan 8.360 nan 0.000 0.394 357 E N 3.406 123.624 120.200 0.030 0.000 2.285 357 E HA 0.454 4.805 4.350 0.002 0.000 0.254 357 E C -0.747 175.882 176.600 0.048 0.000 1.011 357 E CA -0.615 55.818 56.400 0.055 0.000 0.873 357 E CB 1.209 30.946 29.700 0.061 0.000 1.229 357 E HN 0.463 nan 8.360 nan 0.000 0.422 358 I N 0.996 121.602 120.570 0.059 0.000 2.672 358 I HA 0.138 4.309 4.170 0.002 0.000 0.318 358 I C -1.148 174.979 176.117 0.017 0.000 1.556 358 I CA -0.440 60.894 61.300 0.055 0.000 0.779 358 I CB 0.058 38.140 38.000 0.136 0.000 1.984 358 I HN 0.519 nan 8.210 nan 0.000 0.576 359 K N 2.187 122.587 120.400 -0.000 0.000 2.454 359 K HA -0.129 4.192 4.320 0.002 0.000 0.261 359 K C -0.046 176.526 176.600 -0.048 0.000 1.053 359 K CA 0.273 56.552 56.287 -0.013 0.000 1.159 359 K CB 0.223 32.704 32.500 -0.031 0.000 0.786 359 K HN 0.317 nan 8.250 nan 0.000 0.485 360 L N 4.722 125.932 121.223 -0.023 0.000 2.597 360 L HA -0.086 4.255 4.340 0.002 0.000 0.271 360 L C 0.852 177.669 176.870 -0.089 0.000 1.157 360 L CA 0.908 55.717 54.840 -0.052 0.000 0.928 360 L CB 0.255 42.318 42.059 0.006 0.000 1.216 360 L HN 0.489 nan 8.230 nan 0.000 0.481 361 K N 4.323 124.613 120.400 -0.183 0.000 2.315 361 K HA 0.250 4.571 4.320 0.002 0.000 0.215 361 K C 0.028 176.466 176.600 -0.270 0.000 1.047 361 K CA 0.582 56.673 56.287 -0.326 0.000 1.020 361 K CB -0.220 31.968 32.500 -0.521 0.000 1.211 361 K HN 0.350 nan 8.250 nan 0.000 0.462 362 F N 1.036 120.943 119.950 -0.071 0.000 2.397 362 F HA 0.316 4.844 4.527 0.002 0.000 0.331 362 F C 0.813 176.580 175.800 -0.055 0.000 1.090 362 F CA -1.617 56.359 58.000 -0.040 0.000 1.065 362 F CB 0.184 39.165 39.000 -0.032 0.000 1.184 362 F HN -0.025 nan 8.300 nan 0.000 0.499 363 I N 1.042 121.726 120.570 0.191 0.000 3.502 363 I HA 0.389 4.560 4.170 0.002 0.000 0.302 363 I C -0.902 175.285 176.117 0.117 0.000 1.170 363 I CA -0.426 60.935 61.300 0.101 0.000 0.953 363 I CB 0.800 38.828 38.000 0.047 0.000 1.475 363 I HN 0.339 nan 8.210 nan 0.000 0.657 364 D N 0.124 120.569 120.400 0.074 0.000 2.365 364 D HA 0.432 5.073 4.640 0.002 0.000 0.235 364 D C -0.079 176.204 176.300 -0.029 0.000 1.368 364 D CA 0.009 54.013 54.000 0.005 0.000 1.001 364 D CB 1.489 42.300 40.800 0.018 0.000 1.364 364 D HN 0.685 nan 8.370 nan 0.000 0.577 365 T N -0.176 114.342 114.554 -0.060 0.000 5.401 365 T HA -0.142 4.209 4.350 0.002 0.000 0.268 365 T C -0.110 174.387 174.700 -0.339 0.000 2.216 365 T CA 0.471 62.535 62.100 -0.060 0.000 3.796 365 T CB -1.004 67.815 68.868 -0.082 0.000 0.342 365 T HN 0.321 nan 8.240 nan 0.000 0.838 366 S N 2.618 118.127 115.700 -0.318 0.000 2.488 366 S HA 0.439 4.910 4.470 0.002 0.000 0.278 366 S C 0.671 175.058 174.600 -0.356 0.000 1.259 366 S CA 0.671 58.639 58.200 -0.388 0.000 1.061 366 S CB 1.098 64.122 63.200 -0.294 0.000 0.910 366 S HN 1.662 nan 8.310 nan 0.000 0.491 367 S N 1.955 117.393 115.700 -0.436 0.000 3.378 367 S HA -0.231 4.240 4.470 0.002 0.000 0.365 367 S C -0.013 174.288 174.600 -0.498 0.000 0.951 367 S CA 1.588 59.506 58.200 -0.471 0.000 1.274 367 S CB -1.128 61.485 63.200 -0.977 0.000 0.915 367 S HN 0.895 nan 8.310 nan 0.000 0.513 368 K N 1.380 121.359 120.400 -0.701 0.000 1.667 368 K HA 0.292 4.613 4.320 0.002 0.000 0.287 368 K C 0.946 177.188 176.600 -0.598 0.000 0.799 368 K CA -0.288 55.696 56.287 -0.506 0.000 0.408 368 K CB -0.687 31.580 32.500 -0.388 0.000 2.856 368 K HN 1.049 nan 8.250 nan 0.000 1.006 369 F N -0.183 119.516 119.950 -0.419 0.000 3.108 369 F HA -0.289 4.239 4.527 0.002 0.000 0.283 369 F C 0.490 176.223 175.800 -0.112 0.000 0.834 369 F CA 1.226 59.090 58.000 -0.225 0.000 0.990 369 F CB -1.876 37.050 39.000 -0.124 0.000 1.229 369 F HN 0.692 nan 8.300 nan 0.000 0.461 370 G N -0.045 108.748 108.800 -0.012 0.000 2.902 370 G HA2 0.015 3.976 3.960 0.002 0.000 0.215 370 G HA3 0.015 3.976 3.960 0.002 0.000 0.215 370 G C -0.028 174.956 174.900 0.140 0.000 0.976 370 G CA 0.016 45.181 45.100 0.110 0.000 0.794 370 G HN 1.228 nan 8.290 nan 0.000 0.557 371 H N -1.235 117.836 119.070 0.002 0.000 3.681 371 H HA 0.660 5.217 4.556 0.002 0.000 0.332 371 H C 0.675 175.977 175.328 -0.044 0.000 1.668 371 H CA -0.374 55.666 56.048 -0.014 0.000 1.170 371 H CB 0.832 30.587 29.762 -0.010 0.000 1.645 371 H HN 1.710 nan 8.280 nan 0.000 0.703 372 G N 0.624 109.424 108.800 0.000 0.000 2.728 372 G HA2 -0.130 3.831 3.960 0.002 0.000 0.686 372 G HA3 -0.130 3.831 3.960 0.002 0.000 0.686 372 G C -0.859 173.993 174.900 -0.079 0.000 1.337 372 G CA -0.389 44.648 45.100 -0.106 0.000 0.861 372 G HN 0.628 nan 8.290 nan 0.000 0.597 373 R N 0.288 120.748 120.500 -0.066 0.000 2.598 373 R HA 0.565 4.906 4.340 0.002 0.000 0.279 373 R C 1.059 177.380 176.300 0.035 0.000 0.984 373 R CA -1.048 54.994 56.100 -0.096 0.000 0.999 373 R CB 0.367 30.607 30.300 -0.099 0.000 1.114 373 R HN 0.504 nan 8.270 nan 0.000 0.493 374 F N 2.101 122.044 119.950 -0.013 0.000 2.516 374 F HA -0.378 4.150 4.527 0.002 0.000 0.350 374 F C 1.841 177.644 175.800 0.005 0.000 1.016 374 F CA 1.300 59.302 58.000 0.003 0.000 1.253 374 F CB 0.234 39.232 39.000 -0.003 0.000 0.930 374 F HN 0.615 nan 8.300 nan 0.000 0.608 375 Q N -0.489 119.452 119.800 0.234 0.000 3.222 375 Q HA -0.282 4.059 4.340 0.002 0.000 0.210 375 Q C 1.463 177.514 176.000 0.086 0.000 2.766 375 Q CA 1.624 57.484 55.803 0.096 0.000 0.323 375 Q CB -1.512 27.262 28.738 0.059 0.000 0.469 375 Q HN 0.772 nan 8.270 nan 0.000 0.462 376 T N 1.087 115.686 114.554 0.075 0.000 2.833 376 T HA -0.130 4.221 4.350 0.002 0.000 0.269 376 T C 1.677 176.410 174.700 0.056 0.000 1.054 376 T CA 1.928 64.058 62.100 0.050 0.000 1.135 376 T CB -0.401 68.485 68.868 0.031 0.000 0.869 376 T HN 0.470 nan 8.240 nan 0.000 0.466 377 T N 2.241 116.843 114.554 0.081 0.000 2.777 377 T HA -0.106 4.245 4.350 0.002 0.000 0.266 377 T C 1.644 176.404 174.700 0.101 0.000 1.040 377 T CA 1.323 63.474 62.100 0.086 0.000 1.141 377 T CB -0.420 68.499 68.868 0.085 0.000 0.868 377 T HN 0.410 nan 8.240 nan 0.000 0.444 378 D N 1.090 121.564 120.400 0.124 0.000 2.117 378 D HA -0.083 4.558 4.640 0.002 0.000 0.198 378 D C 2.035 178.386 176.300 0.084 0.000 0.982 378 D CA 0.845 54.913 54.000 0.112 0.000 0.828 378 D CB -0.439 40.438 40.800 0.128 0.000 0.967 378 D HN 0.534 nan 8.370 nan 0.000 0.464 379 E N 1.088 121.334 120.200 0.076 0.000 2.038 379 E HA -0.256 4.095 4.350 0.002 0.000 0.195 379 E C 1.977 178.634 176.600 0.096 0.000 1.000 379 E CA 1.208 57.653 56.400 0.075 0.000 0.803 379 E CB 0.053 29.784 29.700 0.052 0.000 0.750 379 E HN 0.115 nan 8.360 nan 0.000 0.448 380 K N -0.193 120.248 120.400 0.069 0.000 2.057 380 K HA -0.197 4.124 4.320 0.002 0.000 0.207 380 K C 2.331 179.003 176.600 0.119 0.000 1.049 380 K CA 1.482 57.807 56.287 0.063 0.000 0.931 380 K CB 0.061 32.575 32.500 0.024 0.000 0.714 380 K HN 0.155 nan 8.250 nan 0.000 0.440 381 Q N 0.587 120.446 119.800 0.100 0.000 2.084 381 Q HA -0.182 4.159 4.340 0.002 0.000 0.202 381 Q C 2.013 178.069 176.000 0.093 0.000 0.978 381 Q CA 1.367 57.221 55.803 0.086 0.000 0.844 381 Q CB -0.120 28.652 28.738 0.057 0.000 0.898 381 Q HN 0.324 nan 8.270 nan 0.000 0.426 382 K N 0.030 120.490 120.400 0.099 0.000 2.097 382 K HA -0.134 4.187 4.320 0.002 0.000 0.206 382 K C 1.944 178.606 176.600 0.103 0.000 1.049 382 K CA 0.683 57.020 56.287 0.083 0.000 0.933 382 K CB -0.183 32.360 32.500 0.072 0.000 0.717 382 K HN 0.038 nan 8.250 nan 0.000 0.442 383 F N 0.391 120.346 119.950 0.008 0.000 2.126 383 F HA -0.272 4.256 4.527 0.002 0.000 0.299 383 F C 2.268 178.070 175.800 0.005 0.000 1.096 383 F CA 2.313 60.317 58.000 0.006 0.000 1.255 383 F CB -0.541 38.464 39.000 0.009 0.000 0.997 383 F HN 0.131 nan 8.300 nan 0.000 0.479 384 Y N -0.174 120.242 120.300 0.193 0.000 2.529 384 Y HA 0.425 4.976 4.550 0.002 0.000 0.290 384 Y C 1.889 177.794 175.900 0.009 0.000 1.177 384 Y CA 0.464 58.613 58.100 0.083 0.000 1.305 384 Y CB -1.393 nan 38.460 nan 0.000 1.047 384 Y HN 0.191 nan 8.280 nan 0.000 0.522 385 G N -0.380 108.416 108.800 -0.006 0.000 2.751 385 G HA2 0.323 4.284 3.960 0.002 0.000 0.187 385 G HA3 0.323 4.284 3.960 0.002 0.000 0.187 385 G C 1.241 176.121 174.900 -0.033 0.000 1.733 385 G CA 1.963 47.055 45.100 -0.013 0.000 0.898 385 G HN 1.198 nan 8.290 nan 0.000 0.408 386 R N -2.168 118.308 120.500 -0.040 0.000 2.361 386 R HA 0.565 4.906 4.340 0.002 0.000 0.233 386 R C 0.839 177.116 176.300 -0.038 0.000 0.668 386 R CA 1.070 57.141 56.100 -0.049 0.000 0.890 386 R CB -1.141 nan 30.300 nan 0.000 1.565 386 R HN 1.550 nan 8.270 nan 0.000 0.480 387 L N -1.460 119.745 121.223 -0.030 0.000 3.184 387 L HA 0.849 5.189 4.340 0.002 0.000 0.283 387 L C 1.341 178.200 176.870 -0.018 0.000 1.218 387 L CA 1.132 55.957 54.840 -0.024 0.000 1.028 387 L CB 0.130 nan 42.059 nan 0.000 1.400 387 L HN 0.814 nan 8.230 nan 0.000 0.591 388 K N -0.931 119.459 120.400 -0.017 0.000 2.684 388 K HA 0.882 5.203 4.320 0.002 0.000 0.189 388 K C 0.024 176.617 176.600 -0.013 0.000 1.154 388 K CA 0.936 57.215 56.287 -0.014 0.000 1.109 388 K CB 0.239 nan 32.500 nan 0.000 0.826 388 K HN 2.186 nan 8.250 nan 0.000 0.501 389 A N 0.000 122.814 122.820 -0.010 0.000 2.254 389 A HA 0.000 4.321 4.320 0.002 0.000 0.244 389 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 389 A CB 0.000 19.001 19.000 0.002 0.000 0.831 389 A HN 0.000 nan 8.150 nan 0.000 0.486