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 3ecr_1_B DATA FIRST_RESID 22 DATA SEQUENCE RVIRVGTRKS QLARIQTDSV VATLKASYPG LQFEIIAMXX XXXXXXXXXX DATA SEQUENCE XKIGEKSLFT KELEHALEKN EVDLVVHSLK DLPTVLPPGF TIGAICKREN DATA SEQUENCE PHDAVVFHPK FVGKTLETLP EKSVVGTSSL RRAAQLQRKF PHLEFRSIRG DATA SEQUENCE NLNTRLRKLD EQQEFSAIIL ATAGLQRMGW HNRVGQILHP EECMYAVGQG DATA SEQUENCE ALGVEVRAKD QDILDLVGVL HDPETLLRCI AERAFLRHLE XXCSVPVAVH DATA SEQUENCE TAMKDGQLYL TGGVWSLDGS DSIQETMQAT IHXXXXXXXX XXXXPQLVGI DATA SEQUENCE TARNIPRGPQ LAAQNLGISL ANLLLSKGAK NILDVAR 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 22 R HA 0.000 nan 4.340 nan 0.000 0.208 22 R C 0.000 176.218 176.300 -0.137 0.000 0.893 22 R CA 0.000 56.044 56.100 -0.093 0.000 0.921 22 R CB 0.000 30.247 30.300 -0.089 0.000 0.687 23 V N 3.055 122.894 119.914 -0.126 0.000 2.655 23 V HA 0.437 4.557 4.120 -0.001 0.000 0.300 23 V C 0.128 176.122 176.094 -0.167 0.000 1.044 23 V CA -0.394 61.811 62.300 -0.159 0.000 1.095 23 V CB 0.647 32.415 31.823 -0.092 0.000 0.952 23 V HN 0.397 nan 8.190 nan 0.000 0.485 24 I N 7.640 128.052 120.570 -0.263 0.000 2.337 24 I HA 0.392 4.561 4.170 -0.001 0.000 0.291 24 I C 0.533 176.644 176.117 -0.010 0.000 1.046 24 I CA 0.128 61.333 61.300 -0.157 0.000 1.324 24 I CB 0.614 38.473 38.000 -0.237 0.000 1.409 24 I HN 0.608 nan 8.210 nan 0.000 0.494 25 R N 4.966 125.474 120.500 0.012 0.000 2.229 25 R HA 0.558 4.897 4.340 -0.001 0.000 0.332 25 R C -0.792 175.539 176.300 0.051 0.000 0.989 25 R CA -0.517 55.603 56.100 0.033 0.000 0.842 25 R CB 1.540 31.848 30.300 0.013 0.000 1.119 25 R HN 0.368 nan 8.270 nan 0.000 0.456 26 V N 2.719 122.670 119.914 0.062 0.000 2.370 26 V HA 0.456 4.575 4.120 -0.001 0.000 0.283 26 V C 0.765 176.862 176.094 0.004 0.000 1.023 26 V CA -0.863 61.461 62.300 0.040 0.000 0.857 26 V CB 1.570 33.424 31.823 0.051 0.000 0.985 26 V HN 0.918 nan 8.190 nan 0.000 0.443 27 G N 2.334 111.124 108.800 -0.016 0.000 2.448 27 G HA2 0.578 4.538 3.960 -0.001 0.000 0.285 27 G HA3 0.578 4.538 3.960 -0.001 0.000 0.285 27 G C -0.399 174.463 174.900 -0.063 0.000 1.176 27 G CA -0.219 44.860 45.100 -0.035 0.000 0.852 27 G HN 0.718 nan 8.290 nan 0.000 0.530 28 T N -0.019 114.497 114.554 -0.064 0.000 3.012 28 T HA 0.448 4.798 4.350 -0.001 0.000 0.330 28 T C -0.016 174.634 174.700 -0.083 0.000 1.321 28 T CA -0.733 61.318 62.100 -0.083 0.000 1.067 28 T CB 0.956 69.780 68.868 -0.073 0.000 1.235 28 T HN 0.652 nan 8.240 nan 0.000 0.479 29 R N 2.020 122.459 120.500 -0.101 0.000 2.774 29 R HA 0.366 4.705 4.340 -0.001 0.000 0.269 29 R C 1.337 177.567 176.300 -0.117 0.000 1.068 29 R CA -0.506 55.517 56.100 -0.128 0.000 1.180 29 R CB 0.476 30.673 30.300 -0.172 0.000 1.077 29 R HN 0.530 nan 8.270 nan 0.000 0.513 30 K N 0.489 120.809 120.400 -0.133 0.000 2.365 30 K HA -0.002 4.317 4.320 -0.001 0.000 0.197 30 K C 0.803 177.347 176.600 -0.093 0.000 1.042 30 K CA 0.160 56.387 56.287 -0.099 0.000 0.987 30 K CB 0.260 32.706 32.500 -0.091 0.000 0.779 30 K HN 0.442 nan 8.250 nan 0.000 0.484 31 S N 1.348 116.978 115.700 -0.118 0.000 2.550 31 S HA -0.141 4.329 4.470 -0.001 0.000 0.285 31 S C 1.271 175.838 174.600 -0.056 0.000 1.326 31 S CA 0.038 58.184 58.200 -0.089 0.000 1.037 31 S CB 1.095 64.233 63.200 -0.104 0.000 0.838 31 S HN 0.322 nan 8.310 nan 0.000 0.519 32 Q N 2.001 121.782 119.800 -0.032 0.000 2.046 32 Q HA -0.115 4.224 4.340 -0.001 0.000 0.200 32 Q C 1.959 177.951 176.000 -0.014 0.000 0.975 32 Q CA 1.632 57.424 55.803 -0.018 0.000 0.836 32 Q CB -0.269 28.471 28.738 0.005 0.000 0.896 32 Q HN 0.786 nan 8.270 nan 0.000 0.428 33 L N 0.687 121.908 121.223 -0.003 0.000 2.017 33 L HA -0.068 4.272 4.340 -0.001 0.000 0.208 33 L C 2.264 179.124 176.870 -0.017 0.000 1.073 33 L CA 2.272 57.114 54.840 0.002 0.000 0.745 33 L CB -1.024 41.045 42.059 0.017 0.000 0.894 33 L HN 0.278 nan 8.230 nan 0.000 0.432 34 A N -0.472 122.330 122.820 -0.029 0.000 1.948 34 A HA -0.300 4.020 4.320 -0.001 0.000 0.220 34 A C 2.463 180.014 177.584 -0.056 0.000 1.177 34 A CA 2.064 54.073 52.037 -0.047 0.000 0.636 34 A CB -0.641 18.321 19.000 -0.064 0.000 0.815 34 A HN 0.498 nan 8.150 nan 0.000 0.449 35 R N -0.104 120.365 120.500 -0.052 0.000 2.075 35 R HA 0.036 4.375 4.340 -0.001 0.000 0.232 35 R C 1.842 178.115 176.300 -0.047 0.000 1.126 35 R CA 1.620 57.690 56.100 -0.051 0.000 0.963 35 R CB -0.608 29.665 30.300 -0.046 0.000 0.858 35 R HN 0.546 nan 8.270 nan 0.000 0.435 36 I N 0.526 121.072 120.570 -0.039 0.000 2.179 36 I HA -0.334 3.836 4.170 -0.001 0.000 0.242 36 I C 2.357 178.449 176.117 -0.042 0.000 1.088 36 I CA 1.621 62.898 61.300 -0.038 0.000 1.357 36 I CB -0.313 37.670 38.000 -0.029 0.000 1.051 36 I HN 0.332 nan 8.210 nan 0.000 0.409 37 Q N -0.072 119.705 119.800 -0.039 0.000 2.050 37 Q HA -0.188 4.151 4.340 -0.001 0.000 0.202 37 Q C 2.244 178.210 176.000 -0.056 0.000 0.980 37 Q CA 2.163 57.941 55.803 -0.042 0.000 0.840 37 Q CB -0.359 28.358 28.738 -0.035 0.000 0.898 37 Q HN 0.480 nan 8.270 nan 0.000 0.424 38 T N 1.389 115.905 114.554 -0.064 0.000 2.665 38 T HA -0.172 4.177 4.350 -0.001 0.000 0.268 38 T C 1.198 175.856 174.700 -0.070 0.000 1.035 38 T CA 1.648 63.705 62.100 -0.071 0.000 1.151 38 T CB -0.356 68.469 68.868 -0.071 0.000 0.862 38 T HN 0.253 nan 8.240 nan 0.000 0.438 39 D N 1.065 121.426 120.400 -0.064 0.000 2.144 39 D HA -0.075 4.565 4.640 -0.001 0.000 0.199 39 D C 2.511 178.764 176.300 -0.080 0.000 0.984 39 D CA 1.479 55.438 54.000 -0.068 0.000 0.834 39 D CB -0.460 40.305 40.800 -0.057 0.000 0.955 39 D HN 0.529 nan 8.370 nan 0.000 0.465 40 S N -0.142 115.516 115.700 -0.071 0.000 2.402 40 S HA -0.086 4.384 4.470 -0.001 0.000 0.229 40 S C 2.184 176.732 174.600 -0.088 0.000 1.021 40 S CA 0.706 58.862 58.200 -0.073 0.000 0.974 40 S CB -0.496 62.669 63.200 -0.058 0.000 0.800 40 S HN 0.081 nan 8.310 nan 0.000 0.484 41 V N 1.675 121.536 119.914 -0.088 0.000 2.323 41 V HA -0.083 4.037 4.120 -0.001 0.000 0.244 41 V C 2.689 178.691 176.094 -0.152 0.000 1.041 41 V CA 1.469 63.709 62.300 -0.099 0.000 1.025 41 V CB -0.769 31.007 31.823 -0.079 0.000 0.656 41 V HN 0.447 nan 8.190 nan 0.000 0.451 42 V N 0.601 120.413 119.914 -0.170 0.000 2.392 42 V HA -0.302 3.818 4.120 -0.001 0.000 0.249 42 V C 2.723 178.621 176.094 -0.326 0.000 1.059 42 V CA 2.081 64.209 62.300 -0.286 0.000 1.051 42 V CB -1.197 30.507 31.823 -0.198 0.000 0.658 42 V HN 0.564 nan 8.190 nan 0.000 0.455 43 A N -0.191 122.508 122.820 -0.201 0.000 1.902 43 A HA -0.231 4.089 4.320 -0.001 0.000 0.217 43 A C 2.399 179.878 177.584 -0.176 0.000 1.181 43 A CA 2.530 54.467 52.037 -0.166 0.000 0.623 43 A CB -0.946 17.988 19.000 -0.111 0.000 0.818 43 A HN 0.515 nan 8.150 nan 0.000 0.443 44 T N 0.231 114.687 114.554 -0.165 0.000 2.867 44 T HA -0.014 4.336 4.350 -0.001 0.000 0.268 44 T C 1.772 176.359 174.700 -0.190 0.000 1.057 44 T CA 1.321 63.332 62.100 -0.149 0.000 1.136 44 T CB -0.280 68.520 68.868 -0.114 0.000 0.874 44 T HN 0.348 nan 8.240 nan 0.000 0.466 45 L N 0.245 121.318 121.223 -0.251 0.000 2.072 45 L HA 0.024 4.363 4.340 -0.001 0.000 0.205 45 L C 2.654 179.362 176.870 -0.270 0.000 1.079 45 L CA 1.150 55.846 54.840 -0.240 0.000 0.752 45 L CB -0.345 41.524 42.059 -0.317 0.000 0.906 45 L HN 0.140 nan 8.230 nan 0.000 0.436 46 K N 0.050 120.160 120.400 -0.482 0.000 2.103 46 K HA -0.183 4.137 4.320 -0.001 0.000 0.207 46 K C 2.166 178.740 176.600 -0.043 0.000 1.048 46 K CA 1.405 57.577 56.287 -0.191 0.000 0.930 46 K CB -0.200 32.179 32.500 -0.201 0.000 0.716 46 K HN 0.306 nan 8.250 nan 0.000 0.444 47 A N 0.636 123.390 122.820 -0.109 0.000 1.898 47 A HA -0.109 4.210 4.320 -0.001 0.000 0.216 47 A C 2.113 179.623 177.584 -0.123 0.000 1.181 47 A CA 1.720 53.702 52.037 -0.092 0.000 0.620 47 A CB -0.278 18.660 19.000 -0.102 0.000 0.819 47 A HN 0.184 nan 8.150 nan 0.000 0.442 48 S N -1.576 113.980 115.700 -0.239 0.000 2.414 48 S HA 0.027 4.496 4.470 -0.001 0.000 0.227 48 S C 0.025 174.352 174.600 -0.454 0.000 1.022 48 S CA 0.630 58.559 58.200 -0.452 0.000 0.958 48 S CB -0.237 62.485 63.200 -0.797 0.000 0.797 48 S HN 0.586 nan 8.310 nan 0.000 0.493 49 Y N 0.831 121.199 120.300 0.113 0.000 2.553 49 Y HA 0.389 4.939 4.550 -0.000 0.000 0.369 49 Y C -2.296 173.724 175.900 0.200 0.000 0.964 49 Y CA -3.127 55.077 58.100 0.174 0.000 1.156 49 Y CB -0.045 38.587 38.460 0.288 0.000 1.218 49 Y HN 0.130 nan 8.280 nan 0.000 0.630 50 P HA -0.110 nan 4.420 nan 0.000 0.221 50 P C 1.651 179.040 177.300 0.149 0.000 1.145 50 P CA 1.543 64.736 63.100 0.156 0.000 0.795 50 P CB 0.375 32.124 31.700 0.082 0.000 0.775 51 G N -1.852 107.034 108.800 0.142 0.000 2.880 51 G HA2 0.141 4.101 3.960 -0.001 0.000 0.209 51 G HA3 0.141 4.101 3.960 -0.001 0.000 0.209 51 G C 0.345 175.271 174.900 0.043 0.000 1.157 51 G CA 0.087 45.236 45.100 0.082 0.000 0.779 51 G HN 0.167 nan 8.290 nan 0.000 0.539 52 L N -0.198 121.056 121.223 0.052 0.000 2.387 52 L HA 0.434 4.773 4.340 -0.001 0.000 0.266 52 L C 0.151 176.910 176.870 -0.185 0.000 1.059 52 L CA -0.478 54.279 54.840 -0.138 0.000 0.801 52 L CB 1.716 43.578 42.059 -0.328 0.000 1.223 52 L HN -0.007 nan 8.230 nan 0.000 0.456 53 Q N 1.042 120.656 119.800 -0.311 0.000 2.307 53 Q HA 0.495 4.835 4.340 -0.001 0.000 0.262 53 Q C -1.618 174.158 176.000 -0.374 0.000 0.961 53 Q CA -0.392 55.290 55.803 -0.202 0.000 0.882 53 Q CB 1.741 30.420 28.738 -0.098 0.000 1.264 53 Q HN 0.318 nan 8.270 nan 0.000 0.446 54 F N 1.089 121.043 119.950 0.008 0.000 2.469 54 F HA 0.385 4.912 4.527 -0.000 0.000 0.332 54 F C 0.296 176.095 175.800 -0.002 0.000 1.103 54 F CA -0.706 57.297 58.000 0.005 0.000 0.979 54 F CB 1.719 40.727 39.000 0.013 0.000 1.137 54 F HN 0.417 nan 8.300 nan 0.000 0.463 55 E N 3.656 123.949 120.200 0.154 0.000 2.292 55 E HA 0.523 4.872 4.350 -0.001 0.000 0.272 55 E C -1.659 174.982 176.600 0.069 0.000 0.881 55 E CA -0.580 55.870 56.400 0.083 0.000 0.754 55 E CB 1.813 31.534 29.700 0.035 0.000 1.201 55 E HN 0.633 nan 8.360 nan 0.000 0.425 56 I N 4.737 125.333 120.570 0.043 0.000 2.321 56 I HA 0.273 4.443 4.170 -0.001 0.000 0.291 56 I C -0.634 175.485 176.117 0.004 0.000 0.998 56 I CA -0.929 60.384 61.300 0.021 0.000 1.227 56 I CB 1.075 39.079 38.000 0.008 0.000 1.368 56 I HN 0.463 nan 8.210 nan 0.000 0.466 57 I N 6.376 126.944 120.570 -0.003 0.000 2.328 57 I HA 0.358 4.527 4.170 -0.001 0.000 0.287 57 I C 0.471 176.573 176.117 -0.025 0.000 1.012 57 I CA -0.123 61.169 61.300 -0.013 0.000 1.195 57 I CB 1.430 39.423 38.000 -0.011 0.000 1.350 57 I HN 0.543 nan 8.210 nan 0.000 0.464 58 A N 7.801 130.604 122.820 -0.028 0.000 2.276 58 A HA 0.749 5.068 4.320 -0.001 0.000 0.300 58 A C 0.173 177.732 177.584 -0.042 0.000 1.235 58 A CA -0.569 51.444 52.037 -0.039 0.000 0.867 58 A CB 0.284 19.261 19.000 -0.038 0.000 1.137 58 A HN 0.558 nan 8.150 nan 0.000 0.527 74 I N 1.562 122.152 120.570 0.034 0.000 2.472 74 I HA 0.706 4.875 4.170 -0.001 0.000 0.290 74 I C 0.863 177.010 176.117 0.050 0.000 1.016 74 I CA -0.162 61.155 61.300 0.028 0.000 1.348 74 I CB 1.709 39.710 38.000 0.002 0.000 1.417 74 I HN 0.900 nan 8.210 nan 0.000 0.521 75 G N 5.174 114.013 108.800 0.065 0.000 3.317 75 G HA2 0.435 4.395 3.960 -0.001 0.000 0.308 75 G HA3 0.435 4.395 3.960 -0.001 0.000 0.308 75 G C -0.864 174.095 174.900 0.100 0.000 1.535 75 G CA -0.138 44.999 45.100 0.062 0.000 0.788 75 G HN 0.742 nan 8.290 nan 0.000 0.478 76 E N -0.365 119.937 120.200 0.170 0.000 6.912 76 E HA 0.164 4.513 4.350 -0.001 0.000 0.189 76 E C 0.077 176.822 176.600 0.242 0.000 1.039 76 E CA 0.898 57.457 56.400 0.265 0.000 1.563 76 E CB -1.581 28.224 29.700 0.175 0.000 0.928 76 E HN 1.032 nan 8.360 nan 0.000 0.296 77 K N 2.244 122.828 120.400 0.307 0.000 2.168 77 K HA 0.535 4.855 4.320 -0.001 0.000 0.258 77 K C 1.404 177.978 176.600 -0.044 0.000 1.010 77 K CA 0.109 56.399 56.287 0.004 0.000 0.929 77 K CB 0.789 33.120 32.500 -0.282 0.000 0.998 77 K HN 1.035 nan 8.250 nan 0.000 0.479 78 S N 0.493 116.147 115.700 -0.078 0.000 2.442 78 S HA -0.149 4.320 4.470 -0.001 0.000 0.236 78 S C 1.907 176.448 174.600 -0.099 0.000 1.007 78 S CA 1.502 59.663 58.200 -0.065 0.000 0.965 78 S CB -0.276 62.890 63.200 -0.057 0.000 0.773 78 S HN 0.621 nan 8.310 nan 0.000 0.504 79 L N 0.430 121.518 121.223 -0.225 0.000 2.046 79 L HA 0.149 4.489 4.340 -0.001 0.000 0.208 79 L C 1.954 178.725 176.870 -0.165 0.000 1.077 79 L CA 1.708 56.391 54.840 -0.261 0.000 0.747 79 L CB -0.918 40.873 42.059 -0.447 0.000 0.896 79 L HN 0.312 nan 8.230 nan 0.000 0.432 80 F N -0.775 119.182 119.950 0.012 0.000 2.186 80 F HA -0.125 4.402 4.527 -0.001 0.000 0.299 80 F C 2.489 178.304 175.800 0.025 0.000 1.090 80 F CA 1.370 59.381 58.000 0.017 0.000 1.307 80 F CB -1.804 37.209 39.000 0.021 0.000 1.019 80 F HN 0.013 nan 8.300 nan 0.000 0.489 81 T N -0.166 114.494 114.554 0.178 0.000 2.720 81 T HA -0.215 4.135 4.350 -0.001 0.000 0.268 81 T C 2.345 177.065 174.700 0.032 0.000 1.037 81 T CA 2.233 64.391 62.100 0.096 0.000 1.144 81 T CB -0.538 68.320 68.868 -0.018 0.000 0.864 81 T HN 0.385 nan 8.240 nan 0.000 0.444 82 K N 1.543 121.957 120.400 0.025 0.000 2.217 82 K HA 0.000 4.320 4.320 -0.001 0.000 0.202 82 K C 1.937 178.583 176.600 0.077 0.000 1.051 82 K CA 1.247 57.547 56.287 0.022 0.000 0.952 82 K CB -0.644 31.869 32.500 0.021 0.000 0.736 82 K HN 0.632 nan 8.250 nan 0.000 0.453 83 E N 0.353 120.612 120.200 0.098 0.000 2.072 83 E HA -0.019 4.330 4.350 -0.001 0.000 0.191 83 E C 2.097 178.735 176.600 0.062 0.000 0.985 83 E CA 1.087 57.549 56.400 0.103 0.000 0.801 83 E CB -0.217 29.556 29.700 0.121 0.000 0.750 83 E HN 0.470 nan 8.360 nan 0.000 0.452 84 L N 0.992 122.246 121.223 0.052 0.000 2.056 84 L HA -0.157 4.183 4.340 -0.001 0.000 0.207 84 L C 2.338 179.188 176.870 -0.034 0.000 1.078 84 L CA 1.166 56.013 54.840 0.011 0.000 0.749 84 L CB -0.361 41.713 42.059 0.026 0.000 0.901 84 L HN 0.096 nan 8.230 nan 0.000 0.433 85 E N -0.742 119.382 120.200 -0.125 0.000 2.118 85 E HA -0.297 4.053 4.350 -0.001 0.000 0.195 85 E C 1.988 178.582 176.600 -0.009 0.000 0.992 85 E CA 1.389 57.542 56.400 -0.411 0.000 0.804 85 E CB -0.272 28.974 29.700 -0.757 0.000 0.741 85 E HN 0.589 nan 8.360 nan 0.000 0.458 86 H N 0.100 119.169 119.070 -0.001 0.000 2.352 86 H HA -0.091 4.465 4.556 -0.001 0.000 0.299 86 H C 2.065 177.444 175.328 0.086 0.000 1.097 86 H CA 1.125 57.224 56.048 0.086 0.000 1.311 86 H CB 0.099 29.897 29.762 0.060 0.000 1.377 86 H HN 0.178 nan 8.280 nan 0.000 0.504 87 A N 0.906 123.814 122.820 0.148 0.000 1.969 87 A HA -0.086 4.234 4.320 -0.001 0.000 0.218 87 A C 2.493 180.150 177.584 0.121 0.000 1.169 87 A CA 1.041 53.113 52.037 0.059 0.000 0.635 87 A CB -0.639 18.347 19.000 -0.023 0.000 0.810 87 A HN 0.481 nan 8.150 nan 0.000 0.445 88 L N -1.135 120.176 121.223 0.146 0.000 2.027 88 L HA -0.181 4.158 4.340 -0.001 0.000 0.206 88 L C 2.632 179.673 176.870 0.284 0.000 1.074 88 L CA 1.776 56.740 54.840 0.207 0.000 0.745 88 L CB -0.383 41.824 42.059 0.246 0.000 0.898 88 L HN 0.520 nan 8.230 nan 0.000 0.433 89 E N 0.193 120.618 120.200 0.375 0.000 2.077 89 E HA -0.225 4.124 4.350 -0.001 0.000 0.193 89 E C 1.679 178.387 176.600 0.180 0.000 0.989 89 E CA 1.115 57.687 56.400 0.287 0.000 0.800 89 E CB 0.205 30.083 29.700 0.297 0.000 0.746 89 E HN 0.269 nan 8.360 nan 0.000 0.452 90 K N -0.654 119.877 120.400 0.218 0.000 2.476 90 K HA 0.015 4.334 4.320 -0.001 0.000 0.196 90 K C 0.560 177.224 176.600 0.106 0.000 1.025 90 K CA 0.606 56.991 56.287 0.163 0.000 1.138 90 K CB -0.287 32.344 32.500 0.218 0.000 0.860 90 K HN 0.341 nan 8.250 nan 0.000 0.515 91 N N 1.801 120.563 118.700 0.104 0.000 2.693 91 N HA -0.261 4.478 4.740 -0.001 0.000 0.249 91 N C 0.689 176.230 175.510 0.052 0.000 1.119 91 N CA 1.543 54.636 53.050 0.071 0.000 0.717 91 N CB -2.300 36.216 38.487 0.049 0.000 1.071 91 N HN 0.539 nan 8.380 nan 0.000 0.555 92 E N -1.209 119.024 120.200 0.055 0.000 2.158 92 E HA 0.218 4.567 4.350 -0.001 0.000 0.191 92 E C 1.156 177.769 176.600 0.021 0.000 0.982 92 E CA 1.437 57.854 56.400 0.028 0.000 0.823 92 E CB 0.237 29.944 29.700 0.012 0.000 0.766 92 E HN 1.175 nan 8.360 nan 0.000 0.468 93 V N -2.461 117.472 119.914 0.033 0.000 3.141 93 V HA 0.319 4.439 4.120 -0.001 0.000 0.312 93 V C -0.292 175.828 176.094 0.044 0.000 1.157 93 V CA -0.881 61.435 62.300 0.028 0.000 1.041 93 V CB 2.121 33.954 31.823 0.017 0.000 1.071 93 V HN -0.194 nan 8.190 nan 0.000 0.441 94 D N 0.734 121.158 120.400 0.040 0.000 2.423 94 D HA 0.306 4.946 4.640 -0.001 0.000 0.212 94 D C 0.193 176.528 176.300 0.058 0.000 1.060 94 D CA 1.109 55.138 54.000 0.048 0.000 0.872 94 D CB 1.266 42.084 40.800 0.030 0.000 1.012 94 D HN 0.688 nan 8.370 nan 0.000 0.503 95 L N -2.223 119.028 121.223 0.047 0.000 2.622 95 L HA 0.686 5.026 4.340 -0.001 0.000 0.258 95 L C -1.350 175.519 176.870 -0.002 0.000 0.996 95 L CA -1.022 53.841 54.840 0.038 0.000 0.858 95 L CB 2.346 44.434 42.059 0.047 0.000 1.449 95 L HN -0.365 nan 8.230 nan 0.000 0.411 96 V N 1.079 120.973 119.914 -0.034 0.000 2.925 96 V HA 0.698 4.817 4.120 -0.001 0.000 0.311 96 V C -0.574 175.395 176.094 -0.209 0.000 1.104 96 V CA -0.691 61.527 62.300 -0.137 0.000 0.954 96 V CB 2.291 34.009 31.823 -0.175 0.000 1.022 96 V HN 0.666 nan 8.190 nan 0.000 0.427 97 V N 3.877 123.622 119.914 -0.281 0.000 2.435 97 V HA 0.579 4.699 4.120 -0.001 0.000 0.290 97 V C -0.508 175.344 176.094 -0.403 0.000 1.030 97 V CA -0.489 61.668 62.300 -0.238 0.000 0.881 97 V CB 1.321 33.066 31.823 -0.129 0.000 0.983 97 V HN 0.847 nan 8.190 nan 0.000 0.445 98 H N 1.371 120.434 119.070 -0.010 0.000 2.747 98 H HA 0.439 4.994 4.556 -0.001 0.000 0.371 98 H C -0.400 174.926 175.328 -0.003 0.000 1.161 98 H CA -0.703 55.342 56.048 -0.005 0.000 1.167 98 H CB 2.242 32.004 29.762 -0.000 0.000 1.732 98 H HN 0.529 nan 8.280 nan 0.000 0.544 99 S N 1.888 117.678 115.700 0.151 0.000 2.516 99 S HA -0.047 4.423 4.470 -0.001 0.000 0.282 99 S C 1.605 176.257 174.600 0.086 0.000 1.286 99 S CA -0.508 57.743 58.200 0.085 0.000 1.066 99 S CB 0.469 63.705 63.200 0.060 0.000 0.884 99 S HN 0.410 nan 8.310 nan 0.000 0.491 100 L N 5.450 126.710 121.223 0.062 0.000 2.127 100 L HA -0.145 4.195 4.340 -0.001 0.000 0.211 100 L C 2.207 179.099 176.870 0.037 0.000 1.089 100 L CA 1.804 56.675 54.840 0.052 0.000 0.757 100 L CB -0.566 41.521 42.059 0.047 0.000 0.899 100 L HN 0.783 nan 8.230 nan 0.000 0.434 101 K N -2.248 118.175 120.400 0.037 0.000 2.439 101 K HA -0.082 4.238 4.320 -0.001 0.000 0.197 101 K C 0.947 177.561 176.600 0.024 0.000 1.041 101 K CA 1.273 57.583 56.287 0.038 0.000 0.970 101 K CB -0.275 32.252 32.500 0.046 0.000 0.773 101 K HN 0.228 nan 8.250 nan 0.000 0.479 102 D N 0.967 121.377 120.400 0.016 0.000 2.349 102 D HA 0.102 4.741 4.640 -0.001 0.000 0.215 102 D C 0.072 176.335 176.300 -0.061 0.000 1.016 102 D CA 0.322 54.320 54.000 -0.003 0.000 0.870 102 D CB 0.190 41.005 40.800 0.026 0.000 0.917 102 D HN 0.197 nan 8.370 nan 0.000 0.524 103 L N 2.024 123.205 121.223 -0.070 0.000 2.276 103 L HA 0.315 4.654 4.340 -0.001 0.000 0.286 103 L C -2.089 174.754 176.870 -0.044 0.000 1.061 103 L CA -1.787 52.988 54.840 -0.108 0.000 0.807 103 L CB 1.023 43.017 42.059 -0.108 0.000 1.177 103 L HN -0.288 nan 8.230 nan 0.000 0.429 104 P HA 0.061 nan 4.420 nan 0.000 0.272 104 P C 0.813 178.114 177.300 0.001 0.000 1.223 104 P CA -0.446 62.644 63.100 -0.016 0.000 0.784 104 P CB 0.646 32.336 31.700 -0.017 0.000 0.923 105 T N -1.821 112.739 114.554 0.010 0.000 2.977 105 T HA -0.012 4.338 4.350 -0.001 0.000 0.271 105 T C 0.552 175.267 174.700 0.025 0.000 1.105 105 T CA 0.725 62.839 62.100 0.022 0.000 1.116 105 T CB -0.466 68.416 68.868 0.023 0.000 0.878 105 T HN 0.142 nan 8.240 nan 0.000 0.509 106 V N 2.036 121.961 119.914 0.019 0.000 2.407 106 V HA 0.539 4.659 4.120 -0.001 0.000 0.291 106 V C -0.447 175.667 176.094 0.034 0.000 1.018 106 V CA -1.126 61.190 62.300 0.027 0.000 0.842 106 V CB 1.316 33.151 31.823 0.019 0.000 0.996 106 V HN 0.223 nan 8.190 nan 0.000 0.426 107 L N 6.906 128.162 121.223 0.055 0.000 2.379 107 L HA 0.604 4.944 4.340 -0.001 0.000 0.269 107 L C -2.033 174.907 176.870 0.116 0.000 1.084 107 L CA -1.405 53.488 54.840 0.088 0.000 0.802 107 L CB 0.623 42.754 42.059 0.119 0.000 1.175 107 L HN 0.433 nan 8.230 nan 0.000 0.448 108 P HA 0.136 nan 4.420 nan 0.000 0.267 108 P C -2.525 174.840 177.300 0.107 0.000 1.200 108 P CA -0.850 62.355 63.100 0.175 0.000 0.772 108 P CB -0.274 31.617 31.700 0.319 0.000 0.855 109 P HA 0.100 nan 4.420 nan 0.000 0.266 109 P C 0.962 178.115 177.300 -0.245 0.000 1.195 109 P CA 1.013 64.070 63.100 -0.072 0.000 0.768 109 P CB 0.193 31.855 31.700 -0.063 0.000 0.838 110 G N 0.135 108.766 108.800 -0.281 0.000 2.194 110 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.236 110 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.236 110 G C -0.229 174.243 174.900 -0.713 0.000 0.987 110 G CA -0.470 44.315 45.100 -0.526 0.000 0.635 110 G HN 0.390 nan 8.290 nan 0.000 0.520 111 F N -0.041 119.926 119.950 0.029 0.000 2.593 111 F HA 0.884 5.411 4.527 -0.000 0.000 0.320 111 F C 0.366 176.189 175.800 0.039 0.000 1.060 111 F CA -0.447 57.576 58.000 0.038 0.000 0.940 111 F CB 2.307 41.333 39.000 0.043 0.000 1.268 111 F HN 0.106 nan 8.300 nan 0.000 0.475 112 T N 1.248 115.957 114.554 0.258 0.000 2.840 112 T HA 0.577 4.927 4.350 -0.001 0.000 0.317 112 T C -1.384 173.405 174.700 0.148 0.000 1.401 112 T CA -0.563 61.634 62.100 0.162 0.000 1.028 112 T CB 1.015 69.954 68.868 0.118 0.000 1.317 112 T HN 0.446 nan 8.240 nan 0.000 0.495 113 I N 3.282 123.927 120.570 0.125 0.000 2.308 113 I HA 0.315 4.485 4.170 -0.001 0.000 0.293 113 I C 1.599 177.792 176.117 0.127 0.000 1.078 113 I CA -0.052 61.319 61.300 0.118 0.000 1.292 113 I CB 1.107 39.173 38.000 0.111 0.000 1.423 113 I HN 0.883 nan 8.210 nan 0.000 0.493 114 G N 5.037 113.892 108.800 0.091 0.000 2.777 114 G HA2 0.437 4.397 3.960 -0.001 0.000 0.211 114 G HA3 0.437 4.397 3.960 -0.001 0.000 0.211 114 G C 0.429 175.269 174.900 -0.100 0.000 1.149 114 G CA 0.376 45.520 45.100 0.073 0.000 0.785 114 G HN 0.664 nan 8.290 nan 0.000 0.536 115 A N 0.218 122.934 122.820 -0.172 0.000 2.513 115 A HA 0.625 4.945 4.320 -0.001 0.000 0.296 115 A C -1.420 176.069 177.584 -0.159 0.000 1.052 115 A CA -0.524 51.204 52.037 -0.516 0.000 0.714 115 A CB 1.214 20.000 19.000 -0.356 0.000 1.279 115 A HN 0.035 nan 8.150 nan 0.000 0.397 116 I N 2.096 122.641 120.570 -0.042 0.000 2.382 116 I HA 0.288 4.457 4.170 -0.001 0.000 0.285 116 I C -0.081 176.072 176.117 0.060 0.000 1.007 116 I CA -0.260 61.095 61.300 0.091 0.000 1.142 116 I CB 0.679 38.789 38.000 0.183 0.000 1.289 116 I HN 0.646 nan 8.210 nan 0.000 0.453 117 C N 4.506 123.813 119.300 0.012 0.000 2.500 117 C HA 0.225 4.684 4.460 -0.001 0.000 0.367 117 C C 1.126 176.120 174.990 0.006 0.000 1.283 117 C CA -0.829 58.188 59.018 -0.002 0.000 2.456 117 C CB 0.661 28.387 27.740 -0.023 0.000 2.457 117 C HN 0.713 nan 8.230 nan 0.000 0.632 118 K N 1.392 121.791 120.400 -0.001 0.000 2.504 118 K HA -0.032 4.288 4.320 -0.001 0.000 0.278 118 K C 0.428 177.018 176.600 -0.018 0.000 1.025 118 K CA 0.404 56.688 56.287 -0.005 0.000 1.093 118 K CB 0.314 32.808 32.500 -0.010 0.000 0.873 118 K HN 0.604 nan 8.250 nan 0.000 0.483 119 R N 3.286 123.771 120.500 -0.025 0.000 2.489 119 R HA -0.012 4.327 4.340 -0.001 0.000 0.287 119 R C -0.052 176.214 176.300 -0.056 0.000 1.053 119 R CA -0.277 55.792 56.100 -0.051 0.000 1.036 119 R CB 0.562 30.816 30.300 -0.076 0.000 0.966 119 R HN 0.625 nan 8.270 nan 0.000 0.432 120 E N 1.870 122.033 120.200 -0.062 0.000 2.385 120 E HA -0.023 4.327 4.350 -0.001 0.000 0.254 120 E C -0.223 176.324 176.600 -0.089 0.000 1.228 120 E CA -0.533 55.834 56.400 -0.056 0.000 0.956 120 E CB 0.279 29.954 29.700 -0.041 0.000 1.116 120 E HN 0.508 nan 8.360 nan 0.000 0.507 121 N N 2.475 121.143 118.700 -0.054 0.000 2.374 121 N HA -0.057 4.683 4.740 -0.001 0.000 0.269 121 N C -1.800 173.597 175.510 -0.189 0.000 1.310 121 N CA -0.712 52.303 53.050 -0.059 0.000 0.877 121 N CB 0.570 39.092 38.487 0.058 0.000 1.096 121 N HN 0.078 nan 8.380 nan 0.000 0.484 122 P HA 0.004 nan 4.420 nan 0.000 0.236 122 P C -0.460 176.473 177.300 -0.611 0.000 1.177 122 P CA 0.686 63.328 63.100 -0.763 0.000 0.773 122 P CB 0.096 30.876 31.700 -1.533 0.000 0.878 123 H N 0.061 119.056 119.070 -0.126 0.000 2.690 123 H HA 0.174 4.730 4.556 -0.001 0.000 0.365 123 H C 0.518 175.872 175.328 0.043 0.000 1.142 123 H CA -0.074 56.014 56.048 0.066 0.000 1.417 123 H CB 0.028 29.839 29.762 0.081 0.000 1.446 123 H HN -0.048 nan 8.280 nan 0.000 0.599 124 D N -0.018 120.505 120.400 0.205 0.000 2.344 124 D HA 0.501 5.140 4.640 -0.001 0.000 0.244 124 D C -0.227 176.109 176.300 0.059 0.000 1.134 124 D CA -0.164 53.892 54.000 0.095 0.000 0.930 124 D CB 1.160 42.003 40.800 0.071 0.000 1.175 124 D HN 0.650 nan 8.370 nan 0.000 0.437 125 A N 0.363 123.186 122.820 0.005 0.000 2.527 125 A HA 0.650 4.970 4.320 -0.001 0.000 0.293 125 A C -1.226 176.301 177.584 -0.096 0.000 1.117 125 A CA -0.665 51.355 52.037 -0.028 0.000 0.723 125 A CB 1.425 20.418 19.000 -0.012 0.000 1.313 125 A HN 0.260 nan 8.150 nan 0.000 0.411 126 V N 0.708 120.532 119.914 -0.150 0.000 2.459 126 V HA 0.550 4.670 4.120 -0.001 0.000 0.295 126 V C -0.464 175.405 176.094 -0.374 0.000 1.029 126 V CA -0.616 61.477 62.300 -0.346 0.000 0.874 126 V CB 1.336 32.830 31.823 -0.548 0.000 0.985 126 V HN 0.620 nan 8.190 nan 0.000 0.438 127 V N 5.139 124.819 119.914 -0.389 0.000 2.384 127 V HA 0.502 4.622 4.120 -0.001 0.000 0.287 127 V C -0.393 175.507 176.094 -0.323 0.000 1.020 127 V CA -0.386 61.758 62.300 -0.260 0.000 0.850 127 V CB 1.188 32.897 31.823 -0.191 0.000 0.987 127 V HN 0.649 nan 8.190 nan 0.000 0.436 128 F N 2.738 122.705 119.950 0.028 0.000 2.378 128 F HA 0.424 4.950 4.527 -0.001 0.000 0.325 128 F C 0.864 176.784 175.800 0.200 0.000 1.097 128 F CA -0.426 57.645 58.000 0.118 0.000 1.079 128 F CB 0.462 39.554 39.000 0.153 0.000 1.240 128 F HN 0.524 nan 8.300 nan 0.000 0.519 129 H N 3.355 122.651 119.070 0.377 0.000 2.871 129 H HA 0.075 4.631 4.556 -0.001 0.000 0.355 129 H C -2.005 173.448 175.328 0.208 0.000 1.092 129 H CA -2.055 54.135 56.048 0.236 0.000 1.420 129 H CB 1.203 31.091 29.762 0.210 0.000 1.400 129 H HN 0.219 nan 8.280 nan 0.000 0.604 130 P HA -0.098 nan 4.420 nan 0.000 0.223 130 P C 1.508 178.917 177.300 0.181 0.000 1.151 130 P CA 1.216 64.530 63.100 0.357 0.000 0.787 130 P CB 0.183 32.016 31.700 0.222 0.000 0.788 131 K N 0.125 120.516 120.400 -0.016 0.000 2.023 131 K HA -0.216 4.103 4.320 -0.001 0.000 0.227 131 K C 0.918 177.295 176.600 -0.372 0.000 1.054 131 K CA 1.851 57.832 56.287 -0.510 0.000 0.977 131 K CB -0.733 31.014 32.500 -1.255 0.000 0.733 131 K HN 0.038 nan 8.250 nan 0.000 0.451 132 F N 1.640 121.549 119.950 -0.068 0.000 2.707 132 F HA 0.064 4.591 4.527 -0.001 0.000 0.299 132 F C 0.209 175.888 175.800 -0.203 0.000 1.259 132 F CA -0.267 57.673 58.000 -0.100 0.000 1.437 132 F CB -0.536 38.464 39.000 0.001 0.000 1.071 132 F HN -0.193 nan 8.300 nan 0.000 0.518 133 V N 0.800 120.717 119.914 0.004 0.000 2.814 133 V HA 0.166 4.285 4.120 -0.001 0.000 0.307 133 V C 1.441 177.462 176.094 -0.122 0.000 1.089 133 V CA 1.256 63.531 62.300 -0.041 0.000 1.212 133 V CB 0.199 32.020 31.823 -0.004 0.000 0.912 133 V HN 0.731 nan 8.190 nan 0.000 0.497 134 G N 1.911 110.618 108.800 -0.155 0.000 2.234 134 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.260 134 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.260 134 G C 0.445 175.197 174.900 -0.246 0.000 0.987 134 G CA 0.853 45.864 45.100 -0.149 0.000 0.625 134 G HN 1.200 nan 8.290 nan 0.000 0.532 135 K N -0.052 120.073 120.400 -0.459 0.000 2.318 135 K HA 0.888 5.208 4.320 -0.001 0.000 0.243 135 K C 0.823 177.052 176.600 -0.617 0.000 1.047 135 K CA 1.089 57.065 56.287 -0.518 0.000 0.937 135 K CB 0.194 32.380 32.500 -0.524 0.000 1.225 135 K HN 1.790 nan 8.250 nan 0.000 0.506 136 T N -3.460 110.895 114.554 -0.332 0.000 2.812 136 T HA 0.459 4.809 4.350 -0.001 0.000 0.294 136 T C 0.712 175.449 174.700 0.060 0.000 1.159 136 T CA -0.611 61.484 62.100 -0.008 0.000 1.008 136 T CB 0.784 69.668 68.868 0.026 0.000 1.289 136 T HN 0.213 nan 8.240 nan 0.000 0.514 137 L N 0.857 122.099 121.223 0.032 0.000 2.042 137 L HA 0.012 4.351 4.340 -0.001 0.000 0.210 137 L C 2.580 179.220 176.870 -0.383 0.000 1.076 137 L CA 1.901 56.524 54.840 -0.363 0.000 0.749 137 L CB -1.510 40.015 42.059 -0.891 0.000 0.893 137 L HN 0.825 nan 8.230 nan 0.000 0.432 138 E N -1.086 119.028 120.200 -0.143 0.000 2.130 138 E HA -0.192 4.157 4.350 -0.001 0.000 0.196 138 E C 2.031 178.648 176.600 0.028 0.000 0.998 138 E CA 1.835 58.284 56.400 0.082 0.000 0.806 138 E CB -0.375 29.422 29.700 0.161 0.000 0.738 138 E HN 0.643 nan 8.360 nan 0.000 0.459 139 T N -1.959 112.577 114.554 -0.030 0.000 3.060 139 T HA 0.153 4.502 4.350 -0.001 0.000 0.249 139 T C 0.630 175.283 174.700 -0.079 0.000 1.079 139 T CA -0.463 61.612 62.100 -0.042 0.000 1.013 139 T CB 0.022 68.854 68.868 -0.060 0.000 0.975 139 T HN -0.143 nan 8.240 nan 0.000 0.518 140 L N 2.846 123.991 121.223 -0.130 0.000 2.499 140 L HA 0.311 4.651 4.340 -0.001 0.000 0.281 140 L C -2.010 174.777 176.870 -0.139 0.000 1.234 140 L CA -1.637 53.073 54.840 -0.217 0.000 0.839 140 L CB -0.278 41.611 42.059 -0.284 0.000 1.104 140 L HN 0.081 nan 8.230 nan 0.000 0.500 141 P HA 0.209 nan 4.420 nan 0.000 0.269 141 P C -0.444 176.813 177.300 -0.072 0.000 1.209 141 P CA -0.122 62.939 63.100 -0.065 0.000 0.776 141 P CB 0.228 31.919 31.700 -0.016 0.000 0.876 142 E N 2.711 122.884 120.200 -0.045 0.000 2.438 142 E HA -0.002 4.348 4.350 -0.001 0.000 0.261 142 E C 0.923 177.505 176.600 -0.031 0.000 1.103 142 E CA 0.215 56.600 56.400 -0.025 0.000 0.959 142 E CB -0.658 29.008 29.700 -0.056 0.000 0.958 142 E HN 0.656 nan 8.360 nan 0.000 0.447 143 K N -0.519 119.872 120.400 -0.015 0.000 3.013 143 K HA -0.190 4.129 4.320 -0.001 0.000 0.275 143 K C 0.122 176.670 176.600 -0.088 0.000 1.086 143 K CA 1.056 57.319 56.287 -0.041 0.000 0.814 143 K CB -2.558 29.930 32.500 -0.019 0.000 1.212 143 K HN 0.370 nan 8.250 nan 0.000 0.468 144 S N 0.692 116.317 115.700 -0.125 0.000 2.552 144 S HA 0.163 4.633 4.470 -0.001 0.000 0.289 144 S C 0.400 174.871 174.600 -0.215 0.000 1.304 144 S CA -0.205 57.889 58.200 -0.177 0.000 1.063 144 S CB 1.182 64.214 63.200 -0.280 0.000 0.848 144 S HN 0.283 nan 8.310 nan 0.000 0.499 145 V N 4.989 124.804 119.914 -0.165 0.000 2.406 145 V HA 0.276 4.395 4.120 -0.001 0.000 0.272 145 V C 0.017 176.061 176.094 -0.083 0.000 1.043 145 V CA -0.515 61.691 62.300 -0.156 0.000 0.915 145 V CB 1.055 32.782 31.823 -0.160 0.000 0.988 145 V HN 0.627 nan 8.190 nan 0.000 0.466 146 V N 4.131 123.939 119.914 -0.178 0.000 2.384 146 V HA 0.624 4.743 4.120 -0.001 0.000 0.287 146 V C 0.798 176.987 176.094 0.157 0.000 1.020 146 V CA -0.453 61.808 62.300 -0.065 0.000 0.850 146 V CB 1.632 33.307 31.823 -0.247 0.000 0.987 146 V HN 0.936 nan 8.190 nan 0.000 0.436 147 G N 2.157 111.035 108.800 0.129 0.000 2.339 147 G HA2 0.548 4.507 3.960 -0.001 0.000 0.287 147 G HA3 0.548 4.507 3.960 -0.001 0.000 0.287 147 G C -0.257 174.585 174.900 -0.097 0.000 1.163 147 G CA -0.125 44.920 45.100 -0.091 0.000 0.872 147 G HN 0.784 nan 8.290 nan 0.000 0.464 148 T N -0.033 114.520 114.554 -0.002 0.000 3.159 148 T HA 0.368 4.717 4.350 -0.001 0.000 0.343 148 T C 0.385 175.090 174.700 0.008 0.000 1.364 148 T CA -0.518 61.573 62.100 -0.015 0.000 1.102 148 T CB 1.220 70.099 68.868 0.019 0.000 1.263 148 T HN 0.221 nan 8.240 nan 0.000 0.477 149 S N 2.430 118.120 115.700 -0.017 0.000 2.582 149 S HA 0.275 4.744 4.470 -0.001 0.000 0.234 149 S C 0.486 175.083 174.600 -0.005 0.000 0.961 149 S CA -0.271 57.928 58.200 -0.000 0.000 0.953 149 S CB 0.188 63.385 63.200 -0.005 0.000 0.800 149 S HN 0.707 nan 8.310 nan 0.000 0.471 150 S N 1.632 117.323 115.700 -0.016 0.000 2.422 150 S HA 0.420 4.889 4.470 -0.001 0.000 0.308 150 S C 1.134 175.710 174.600 -0.039 0.000 1.097 150 S CA -0.751 57.435 58.200 -0.024 0.000 1.099 150 S CB 0.204 63.385 63.200 -0.031 0.000 0.976 150 S HN 0.348 nan 8.310 nan 0.000 0.471 151 L N 4.665 125.873 121.223 -0.026 0.000 2.012 151 L HA -0.131 4.208 4.340 -0.001 0.000 0.210 151 L C 2.888 179.718 176.870 -0.067 0.000 1.073 151 L CA 1.755 56.576 54.840 -0.031 0.000 0.748 151 L CB -0.605 41.453 42.059 -0.002 0.000 0.891 151 L HN 0.759 nan 8.230 nan 0.000 0.431 152 R N 0.725 121.191 120.500 -0.057 0.000 2.091 152 R HA -0.179 4.161 4.340 -0.001 0.000 0.238 152 R C 2.390 178.553 176.300 -0.229 0.000 1.136 152 R CA 1.485 57.525 56.100 -0.101 0.000 0.959 152 R CB -0.116 30.163 30.300 -0.034 0.000 0.856 152 R HN 0.323 nan 8.270 nan 0.000 0.437 153 R N 0.084 120.477 120.500 -0.179 0.000 2.057 153 R HA 0.001 4.341 4.340 -0.001 0.000 0.229 153 R C 2.504 178.606 176.300 -0.329 0.000 1.136 153 R CA 1.287 57.256 56.100 -0.219 0.000 0.952 153 R CB -0.422 29.801 30.300 -0.127 0.000 0.848 153 R HN 0.290 nan 8.270 nan 0.000 0.430 154 A N 1.423 124.078 122.820 -0.275 0.000 1.917 154 A HA -0.186 4.134 4.320 -0.001 0.000 0.219 154 A C 2.362 179.706 177.584 -0.400 0.000 1.182 154 A CA 1.955 53.780 52.037 -0.352 0.000 0.633 154 A CB -0.690 18.221 19.000 -0.148 0.000 0.819 154 A HN 0.429 nan 8.150 nan 0.000 0.448 155 A N -1.054 121.587 122.820 -0.299 0.000 1.872 155 A HA -0.157 4.163 4.320 -0.001 0.000 0.214 155 A C 2.139 179.452 177.584 -0.452 0.000 1.187 155 A CA 1.530 53.409 52.037 -0.263 0.000 0.614 155 A CB -0.524 18.404 19.000 -0.120 0.000 0.826 155 A HN 0.637 nan 8.150 nan 0.000 0.442 156 Q N -0.551 118.833 119.800 -0.694 0.000 2.119 156 Q HA -0.021 4.319 4.340 -0.001 0.000 0.201 156 Q C 2.025 177.744 176.000 -0.470 0.000 0.972 156 Q CA 1.267 56.580 55.803 -0.816 0.000 0.847 156 Q CB -0.228 27.968 28.738 -0.902 0.000 0.903 156 Q HN 0.662 nan 8.270 nan 0.000 0.433 157 L N 0.052 120.984 121.223 -0.485 0.000 2.179 157 L HA -0.142 4.198 4.340 -0.001 0.000 0.208 157 L C 2.339 178.997 176.870 -0.355 0.000 1.096 157 L CA 0.783 55.394 54.840 -0.383 0.000 0.779 157 L CB -0.220 41.512 42.059 -0.545 0.000 0.922 157 L HN 0.229 nan 8.230 nan 0.000 0.443 158 Q N -0.079 119.395 119.800 -0.542 0.000 2.084 158 Q HA -0.252 4.088 4.340 -0.001 0.000 0.202 158 Q C 2.292 178.270 176.000 -0.037 0.000 0.978 158 Q CA 1.659 57.398 55.803 -0.107 0.000 0.844 158 Q CB -0.133 28.554 28.738 -0.084 0.000 0.898 158 Q HN 0.354 nan 8.270 nan 0.000 0.426 159 R N 0.969 121.402 120.500 -0.113 0.000 2.073 159 R HA -0.205 4.134 4.340 -0.001 0.000 0.234 159 R C 2.018 178.236 176.300 -0.137 0.000 1.134 159 R CA 1.893 57.948 56.100 -0.075 0.000 0.952 159 R CB -0.040 30.247 30.300 -0.022 0.000 0.850 159 R HN -0.070 nan 8.270 nan 0.000 0.433 160 K N -0.620 119.629 120.400 -0.252 0.000 2.305 160 K HA -0.002 4.318 4.320 -0.001 0.000 0.199 160 K C -0.477 175.650 176.600 -0.789 0.000 1.047 160 K CA 0.782 56.751 56.287 -0.530 0.000 0.976 160 K CB 0.382 32.477 32.500 -0.675 0.000 0.765 160 K HN 0.152 nan 8.250 nan 0.000 0.474 161 F N 0.920 120.907 119.950 0.061 0.000 2.660 161 F HA 0.336 4.862 4.527 -0.001 0.000 0.352 161 F C -1.981 173.878 175.800 0.098 0.000 1.257 161 F CA -2.379 55.687 58.000 0.110 0.000 1.200 161 F CB 1.733 40.865 39.000 0.219 0.000 1.473 161 F HN -0.070 nan 8.300 nan 0.000 0.561 162 P HA -0.181 nan 4.420 nan 0.000 0.222 162 P C 0.994 178.237 177.300 -0.094 0.000 1.147 162 P CA 1.597 64.644 63.100 -0.089 0.000 0.790 162 P CB 0.195 31.720 31.700 -0.292 0.000 0.780 163 H N -1.140 118.019 119.070 0.148 0.000 2.548 163 H HA 0.248 4.803 4.556 -0.001 0.000 0.265 163 H C 1.209 176.552 175.328 0.025 0.000 0.969 163 H CA 0.108 56.203 56.048 0.080 0.000 1.155 163 H CB 0.003 29.806 29.762 0.069 0.000 1.394 163 H HN 0.197 nan 8.280 nan 0.000 0.570 164 L N 0.763 122.047 121.223 0.102 0.000 2.387 164 L HA 0.300 4.640 4.340 -0.001 0.000 0.266 164 L C 0.583 177.317 176.870 -0.226 0.000 1.059 164 L CA -0.655 54.099 54.840 -0.145 0.000 0.801 164 L CB 1.672 43.518 42.059 -0.355 0.000 1.223 164 L HN 0.043 nan 8.230 nan 0.000 0.456 165 E N 0.764 120.745 120.200 -0.364 0.000 2.158 165 E HA 0.424 4.774 4.350 -0.001 0.000 0.271 165 E C -1.717 174.620 176.600 -0.439 0.000 0.911 165 E CA -0.573 55.679 56.400 -0.246 0.000 0.767 165 E CB 1.110 30.738 29.700 -0.119 0.000 1.120 165 E HN 0.269 nan 8.360 nan 0.000 0.405 166 F N 3.444 123.417 119.950 0.038 0.000 2.427 166 F HA 0.517 5.044 4.527 -0.001 0.000 0.346 166 F C 0.289 176.126 175.800 0.062 0.000 1.120 166 F CA -0.688 57.340 58.000 0.047 0.000 1.033 166 F CB 1.535 40.552 39.000 0.029 0.000 1.126 166 F HN 0.273 nan 8.300 nan 0.000 0.462 167 R N 0.844 121.493 120.500 0.248 0.000 2.673 167 R HA 0.493 4.833 4.340 -0.001 0.000 0.281 167 R C -0.748 175.696 176.300 0.240 0.000 0.991 167 R CA -1.041 55.188 56.100 0.215 0.000 0.896 167 R CB 2.183 32.591 30.300 0.181 0.000 1.201 167 R HN 0.732 nan 8.270 nan 0.000 0.457 168 S N 2.345 118.146 115.700 0.167 0.000 2.573 168 S HA 0.338 4.808 4.470 -0.001 0.000 0.277 168 S C 0.287 174.973 174.600 0.144 0.000 1.346 168 S CA -0.504 57.765 58.200 0.116 0.000 1.034 168 S CB 0.775 64.021 63.200 0.077 0.000 0.879 168 S HN 0.605 nan 8.310 nan 0.000 0.528 169 I N 0.819 121.400 120.570 0.019 0.000 2.722 169 I HA 0.547 4.717 4.170 -0.001 0.000 0.295 169 I C -0.797 175.285 176.117 -0.059 0.000 1.161 169 I CA -0.975 60.288 61.300 -0.063 0.000 1.032 169 I CB 1.955 39.683 38.000 -0.453 0.000 1.244 169 I HN 0.729 nan 8.210 nan 0.000 0.421 170 R N 3.957 124.441 120.500 -0.027 0.000 2.732 170 R HA 0.877 5.217 4.340 -0.001 0.000 0.278 170 R C -0.623 175.657 176.300 -0.033 0.000 0.976 170 R CA -0.386 55.703 56.100 -0.018 0.000 0.963 170 R CB 1.999 32.307 30.300 0.013 0.000 1.150 170 R HN 0.964 nan 8.270 nan 0.000 0.478 171 G N 1.277 110.063 108.800 -0.024 0.000 2.357 171 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.643 171 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.643 171 G C -1.278 173.606 174.900 -0.027 0.000 1.358 171 G CA -0.893 44.194 45.100 -0.021 0.000 0.986 171 G HN 0.716 nan 8.290 nan 0.000 0.620 172 N N -0.755 117.934 118.700 -0.017 0.000 2.285 172 N HA 0.425 5.165 4.740 -0.001 0.000 0.262 172 N C 1.559 177.042 175.510 -0.046 0.000 1.299 172 N CA -0.272 52.767 53.050 -0.018 0.000 0.930 172 N CB 0.173 38.658 38.487 -0.002 0.000 1.157 172 N HN 0.446 nan 8.380 nan 0.000 0.532 173 L N -0.644 120.555 121.223 -0.039 0.000 2.079 173 L HA -0.115 4.224 4.340 -0.001 0.000 0.210 173 L C 2.120 178.913 176.870 -0.128 0.000 1.081 173 L CA 1.506 56.295 54.840 -0.085 0.000 0.752 173 L CB -1.170 40.868 42.059 -0.034 0.000 0.896 173 L HN 0.644 nan 8.230 nan 0.000 0.433 174 N N -1.055 117.626 118.700 -0.032 0.000 2.142 174 N HA -0.144 4.596 4.740 -0.001 0.000 0.186 174 N C 1.786 177.262 175.510 -0.058 0.000 1.023 174 N CA 1.743 54.791 53.050 -0.004 0.000 0.852 174 N CB -0.063 38.479 38.487 0.091 0.000 0.998 174 N HN 0.285 nan 8.380 nan 0.000 0.424 175 T N 1.181 115.707 114.554 -0.047 0.000 2.708 175 T HA -0.039 4.311 4.350 -0.001 0.000 0.266 175 T C 1.946 176.590 174.700 -0.092 0.000 1.037 175 T CA 0.899 62.970 62.100 -0.049 0.000 1.146 175 T CB 0.008 68.858 68.868 -0.031 0.000 0.865 175 T HN 0.298 nan 8.240 nan 0.000 0.435 176 R N 0.523 120.944 120.500 -0.133 0.000 2.096 176 R HA 0.015 4.355 4.340 -0.001 0.000 0.235 176 R C 2.455 178.620 176.300 -0.225 0.000 1.127 176 R CA 1.063 57.047 56.100 -0.193 0.000 0.968 176 R CB -0.592 29.578 30.300 -0.217 0.000 0.861 176 R HN 0.373 nan 8.270 nan 0.000 0.440 177 L N 0.245 121.308 121.223 -0.266 0.000 2.093 177 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 177 L C 2.826 179.566 176.870 -0.217 0.000 1.085 177 L CA 1.231 55.876 54.840 -0.326 0.000 0.755 177 L CB -0.431 41.279 42.059 -0.582 0.000 0.904 177 L HN 0.194 nan 8.230 nan 0.000 0.435 178 R N 0.972 121.385 120.500 -0.144 0.000 2.070 178 R HA -0.188 4.151 4.340 -0.001 0.000 0.233 178 R C 2.254 178.522 176.300 -0.053 0.000 1.137 178 R CA 1.591 57.645 56.100 -0.076 0.000 0.945 178 R CB -0.143 30.136 30.300 -0.035 0.000 0.845 178 R HN 0.215 nan 8.270 nan 0.000 0.430 179 K N 0.406 120.782 120.400 -0.039 0.000 2.113 179 K HA -0.203 4.117 4.320 -0.001 0.000 0.208 179 K C 2.142 178.777 176.600 0.059 0.000 1.047 179 K CA 1.645 57.947 56.287 0.026 0.000 0.928 179 K CB -0.329 32.191 32.500 0.034 0.000 0.716 179 K HN 0.191 nan 8.250 nan 0.000 0.446 180 L N 1.513 122.722 121.223 -0.024 0.000 2.027 180 L HA -0.156 4.184 4.340 -0.001 0.000 0.206 180 L C 1.367 178.203 176.870 -0.055 0.000 1.074 180 L CA 1.962 56.803 54.840 0.003 0.000 0.745 180 L CB -0.232 41.770 42.059 -0.094 0.000 0.898 180 L HN 0.063 nan 8.230 nan 0.000 0.433 181 D N -0.707 119.601 120.400 -0.154 0.000 2.249 181 D HA -0.092 4.548 4.640 -0.001 0.000 0.205 181 D C 1.935 178.154 176.300 -0.136 0.000 0.962 181 D CA 0.975 54.806 54.000 -0.283 0.000 0.860 181 D CB 0.096 40.753 40.800 -0.239 0.000 0.955 181 D HN 0.545 nan 8.370 nan 0.000 0.505 182 E N -0.103 120.070 120.200 -0.045 0.000 2.400 182 E HA 0.055 4.405 4.350 -0.001 0.000 0.195 182 E C 0.644 177.263 176.600 0.031 0.000 1.012 182 E CA 0.279 56.678 56.400 -0.002 0.000 0.875 182 E CB 0.584 30.285 29.700 0.002 0.000 0.859 182 E HN 0.345 nan 8.360 nan 0.000 0.498 183 Q N -0.529 119.304 119.800 0.055 0.000 3.226 183 Q HA 0.362 4.702 4.340 -0.001 0.000 0.276 183 Q C -0.032 176.027 176.000 0.099 0.000 1.029 183 Q CA -0.543 55.300 55.803 0.067 0.000 0.854 183 Q CB 1.022 29.802 28.738 0.070 0.000 1.567 183 Q HN -0.107 nan 8.270 nan 0.000 0.481 184 Q N -0.446 119.395 119.800 0.069 0.000 2.038 184 Q HA 0.133 4.473 4.340 -0.001 0.000 0.240 184 Q C 0.202 176.195 176.000 -0.011 0.000 0.831 184 Q CA 0.007 55.856 55.803 0.077 0.000 1.068 184 Q CB 1.081 29.855 28.738 0.061 0.000 1.241 184 Q HN 0.538 nan 8.270 nan 0.000 0.435 185 E N 0.090 120.228 120.200 -0.104 0.000 2.072 185 E HA -0.069 4.281 4.350 -0.001 0.000 0.191 185 E C -0.326 175.975 176.600 -0.498 0.000 0.985 185 E CA 0.984 57.143 56.400 -0.401 0.000 0.801 185 E CB 0.263 29.537 29.700 -0.709 0.000 0.750 185 E HN 0.142 nan 8.360 nan 0.000 0.452 186 F N 0.007 119.979 119.950 0.038 0.000 2.436 186 F HA 0.181 4.708 4.527 -0.001 0.000 0.340 186 F C 1.151 177.009 175.800 0.096 0.000 1.113 186 F CA -0.508 57.507 58.000 0.025 0.000 1.022 186 F CB 1.923 40.919 39.000 -0.006 0.000 1.128 186 F HN -0.243 nan 8.300 nan 0.000 0.466 187 S N 1.511 117.342 115.700 0.219 0.000 2.496 187 S HA 0.497 4.966 4.470 -0.001 0.000 0.224 187 S C 0.476 175.203 174.600 0.212 0.000 0.996 187 S CA 0.498 58.843 58.200 0.243 0.000 0.927 187 S CB 0.024 63.143 63.200 -0.135 0.000 0.774 187 S HN 0.741 nan 8.310 nan 0.000 0.524 188 A N 0.775 123.656 122.820 0.101 0.000 2.522 188 A HA 0.665 4.984 4.320 -0.001 0.000 0.291 188 A C -1.582 175.926 177.584 -0.127 0.000 1.039 188 A CA -1.011 50.973 52.037 -0.088 0.000 0.643 188 A CB 0.361 19.151 19.000 -0.349 0.000 1.310 188 A HN 0.393 nan 8.150 nan 0.000 0.436 189 I N -1.586 118.845 120.570 -0.233 0.000 2.969 189 I HA 0.815 4.984 4.170 -0.001 0.000 0.307 189 I C -1.361 174.628 176.117 -0.214 0.000 1.149 189 I CA -1.191 59.971 61.300 -0.229 0.000 1.008 189 I CB 1.993 39.819 38.000 -0.291 0.000 1.232 189 I HN 0.429 nan 8.210 nan 0.000 0.435 190 I N 4.630 125.110 120.570 -0.149 0.000 2.378 190 I HA 0.603 4.773 4.170 -0.001 0.000 0.291 190 I C -0.388 175.668 176.117 -0.103 0.000 0.992 190 I CA -0.500 60.733 61.300 -0.112 0.000 1.154 190 I CB 1.316 39.285 38.000 -0.051 0.000 1.315 190 I HN 0.579 nan 8.210 nan 0.000 0.448 191 L N 3.681 124.849 121.223 -0.091 0.000 2.409 191 L HA 0.688 5.028 4.340 -0.001 0.000 0.255 191 L C 0.163 177.013 176.870 -0.033 0.000 1.027 191 L CA -1.072 53.726 54.840 -0.070 0.000 0.834 191 L CB 2.112 44.116 42.059 -0.093 0.000 1.426 191 L HN 0.628 nan 8.230 nan 0.000 0.411 192 A N 0.150 122.960 122.820 -0.015 0.000 2.488 192 A HA 0.295 4.614 4.320 -0.001 0.000 0.249 192 A C 1.095 178.687 177.584 0.013 0.000 1.083 192 A CA 0.086 52.125 52.037 0.003 0.000 0.768 192 A CB 0.219 19.220 19.000 0.000 0.000 1.017 192 A HN 0.854 nan 8.150 nan 0.000 0.496 193 T N 2.788 117.360 114.554 0.029 0.000 2.699 193 T HA -0.210 4.140 4.350 -0.001 0.000 0.268 193 T C 2.195 176.925 174.700 0.051 0.000 1.036 193 T CA 2.173 64.304 62.100 0.051 0.000 1.147 193 T CB -0.311 68.604 68.868 0.078 0.000 0.862 193 T HN 0.917 nan 8.240 nan 0.000 0.446 194 A N 1.302 124.134 122.820 0.019 0.000 1.933 194 A HA 0.132 4.452 4.320 -0.001 0.000 0.218 194 A C 2.644 180.245 177.584 0.028 0.000 1.175 194 A CA 1.812 53.856 52.037 0.011 0.000 0.628 194 A CB -1.295 17.689 19.000 -0.026 0.000 0.814 194 A HN 0.524 nan 8.150 nan 0.000 0.444 195 G N -0.291 108.527 108.800 0.031 0.000 2.402 195 G HA2 -0.098 3.861 3.960 -0.001 0.000 0.216 195 G HA3 -0.098 3.861 3.960 -0.001 0.000 0.216 195 G C 1.553 176.509 174.900 0.093 0.000 1.162 195 G CA 0.917 46.045 45.100 0.047 0.000 0.777 195 G HN 0.418 nan 8.290 nan 0.000 0.539 196 L N -0.220 121.065 121.223 0.103 0.000 2.012 196 L HA -0.161 4.179 4.340 -0.001 0.000 0.210 196 L C 2.979 179.974 176.870 0.209 0.000 1.073 196 L CA 1.607 56.560 54.840 0.188 0.000 0.748 196 L CB -0.426 41.717 42.059 0.141 0.000 0.891 196 L HN 0.241 nan 8.230 nan 0.000 0.431 197 Q N 0.158 120.046 119.800 0.145 0.000 2.061 197 Q HA -0.220 4.120 4.340 -0.001 0.000 0.204 197 Q C 2.311 178.349 176.000 0.063 0.000 0.984 197 Q CA 1.806 57.678 55.803 0.115 0.000 0.846 197 Q CB -0.019 28.762 28.738 0.071 0.000 0.902 197 Q HN 0.276 nan 8.270 nan 0.000 0.421 198 R N -1.036 119.493 120.500 0.050 0.000 2.115 198 R HA -0.010 4.330 4.340 -0.001 0.000 0.230 198 R C 1.900 178.211 176.300 0.018 0.000 1.111 198 R CA 1.187 57.299 56.100 0.019 0.000 0.976 198 R CB -0.061 30.247 30.300 0.013 0.000 0.870 198 R HN 0.347 nan 8.270 nan 0.000 0.445 199 M N -0.572 119.068 119.600 0.067 0.000 2.619 199 M HA 0.092 4.571 4.480 -0.001 0.000 0.251 199 M C 0.974 177.206 176.300 -0.113 0.000 1.106 199 M CA 0.860 56.186 55.300 0.044 0.000 1.086 199 M CB -0.008 32.753 32.600 0.268 0.000 1.465 199 M HN 0.455 nan 8.290 nan 0.000 0.506 200 G N -0.246 108.521 108.800 -0.055 0.000 2.147 200 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.244 200 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.244 200 G C 0.062 174.869 174.900 -0.154 0.000 1.005 200 G CA 0.027 45.056 45.100 -0.119 0.000 0.713 200 G HN 0.664 nan 8.290 nan 0.000 0.515 201 W N -0.472 120.857 121.300 0.049 0.000 3.194 201 W HA 0.422 5.082 4.660 -0.001 0.000 0.408 201 W C 1.692 178.247 176.519 0.061 0.000 1.072 201 W CA -0.006 57.364 57.345 0.041 0.000 1.953 201 W CB -0.009 29.458 29.460 0.013 0.000 1.091 201 W HN 0.547 nan 8.180 nan 0.000 0.699 202 H N 0.383 119.560 119.070 0.178 0.000 2.457 202 H HA -0.144 4.411 4.556 -0.001 0.000 0.297 202 H C 1.763 177.159 175.328 0.114 0.000 1.092 202 H CA 1.898 58.017 56.048 0.119 0.000 1.309 202 H CB 0.028 29.830 29.762 0.066 0.000 1.382 202 H HN -0.061 nan 8.280 nan 0.000 0.535 203 N N -0.010 118.665 118.700 -0.041 0.000 2.467 203 N HA -0.026 4.713 4.740 -0.001 0.000 0.184 203 N C 1.066 176.582 175.510 0.009 0.000 1.106 203 N CA 0.212 53.210 53.050 -0.088 0.000 0.892 203 N CB 0.126 38.640 38.487 0.044 0.000 0.969 203 N HN 0.296 nan 8.380 nan 0.000 0.454 204 R N 0.342 120.900 120.500 0.095 0.000 2.299 204 R HA 0.155 4.494 4.340 -0.001 0.000 0.197 204 R C 0.009 176.327 176.300 0.029 0.000 0.971 204 R CA -0.069 56.082 56.100 0.085 0.000 1.030 204 R CB -0.347 30.004 30.300 0.086 0.000 0.932 204 R HN -0.040 nan 8.270 nan 0.000 0.477 205 V N 0.857 120.765 119.914 -0.010 0.000 2.439 205 V HA 0.107 4.227 4.120 -0.001 0.000 0.271 205 V C 1.609 177.730 176.094 0.046 0.000 1.040 205 V CA 0.319 62.614 62.300 -0.008 0.000 1.002 205 V CB 1.105 32.907 31.823 -0.035 0.000 1.000 205 V HN 0.322 nan 8.190 nan 0.000 0.477 206 G N 3.885 112.774 108.800 0.148 0.000 2.441 206 G HA2 0.036 3.996 3.960 -0.001 0.000 0.212 206 G HA3 0.036 3.996 3.960 -0.001 0.000 0.212 206 G C 0.488 175.554 174.900 0.278 0.000 1.164 206 G CA 0.153 45.445 45.100 0.320 0.000 0.811 206 G HN 0.589 nan 8.290 nan 0.000 0.535 207 Q N -0.234 119.697 119.800 0.218 0.000 2.289 207 Q HA 0.534 4.874 4.340 -0.001 0.000 0.270 207 Q C -1.674 174.336 176.000 0.016 0.000 1.038 207 Q CA -0.647 55.239 55.803 0.137 0.000 0.812 207 Q CB 2.060 30.935 28.738 0.229 0.000 1.300 207 Q HN 0.142 nan 8.270 nan 0.000 0.427 208 I N 4.721 125.267 120.570 -0.040 0.000 2.336 208 I HA 0.278 4.447 4.170 -0.001 0.000 0.292 208 I C -0.378 175.597 176.117 -0.237 0.000 0.991 208 I CA -0.699 60.539 61.300 -0.104 0.000 1.227 208 I CB 1.137 39.069 38.000 -0.113 0.000 1.366 208 I HN 0.503 nan 8.210 nan 0.000 0.466 209 L N 6.411 127.553 121.223 -0.135 0.000 2.349 209 L HA 0.292 4.631 4.340 -0.001 0.000 0.275 209 L C 0.365 177.128 176.870 -0.178 0.000 1.115 209 L CA -0.495 54.279 54.840 -0.109 0.000 0.820 209 L CB 0.133 42.215 42.059 0.038 0.000 1.135 209 L HN 0.510 nan 8.230 nan 0.000 0.445 210 H N 3.050 122.142 119.070 0.038 0.000 2.508 210 H HA 0.151 4.707 4.556 -0.001 0.000 0.358 210 H C -1.576 173.804 175.328 0.088 0.000 1.212 210 H CA -2.015 54.045 56.048 0.020 0.000 1.356 210 H CB 0.869 30.628 29.762 -0.005 0.000 1.525 210 H HN 0.343 nan 8.280 nan 0.000 0.578 211 P HA -0.164 nan 4.420 nan 0.000 0.216 211 P C 0.986 178.334 177.300 0.081 0.000 1.154 211 P CA 1.587 64.766 63.100 0.131 0.000 0.865 211 P CB 0.268 31.943 31.700 -0.041 0.000 0.789 212 E N -0.621 119.622 120.200 0.072 0.000 2.204 212 E HA -0.178 4.172 4.350 -0.001 0.000 0.194 212 E C 1.743 178.367 176.600 0.040 0.000 0.989 212 E CA 0.950 57.376 56.400 0.042 0.000 0.824 212 E CB -0.223 29.489 29.700 0.020 0.000 0.756 212 E HN 0.500 nan 8.360 nan 0.000 0.477 213 E N -0.722 119.526 120.200 0.080 0.000 2.127 213 E HA 0.065 4.415 4.350 -0.001 0.000 0.191 213 E C 0.222 176.831 176.600 0.015 0.000 0.964 213 E CA 0.221 56.657 56.400 0.060 0.000 0.832 213 E CB 0.705 30.518 29.700 0.188 0.000 0.790 213 E HN 0.009 nan 8.360 nan 0.000 0.465 214 C N 1.032 120.353 119.300 0.034 0.000 2.924 214 C HA 0.349 4.809 4.460 -0.001 0.000 0.400 214 C C -1.154 173.859 174.990 0.038 0.000 1.032 214 C CA -0.746 58.254 59.018 -0.030 0.000 1.236 214 C CB -0.136 27.598 27.740 -0.011 0.000 1.660 214 C HN 0.233 nan 8.230 nan 0.000 0.510 215 M N 5.029 124.619 119.600 -0.017 0.000 2.274 215 M HA 0.414 4.893 4.480 -0.001 0.000 0.344 215 M C -0.262 176.030 176.300 -0.013 0.000 1.161 215 M CA -0.320 54.972 55.300 -0.014 0.000 1.126 215 M CB 1.098 33.714 32.600 0.026 0.000 1.522 215 M HN 0.776 nan 8.290 nan 0.000 0.461 216 Y N 0.620 120.981 120.300 0.101 0.000 2.295 216 Y HA 0.695 5.244 4.550 -0.001 0.000 0.331 216 Y C 0.173 176.109 175.900 0.059 0.000 1.311 216 Y CA -1.673 56.456 58.100 0.049 0.000 1.430 216 Y CB -0.134 38.326 38.460 -0.000 0.000 1.339 216 Y HN 0.668 nan 8.280 nan 0.000 0.552 217 A N 1.008 123.983 122.820 0.259 0.000 2.386 217 A HA 0.413 4.733 4.320 -0.001 0.000 0.248 217 A C -0.276 177.450 177.584 0.237 0.000 1.082 217 A CA -0.701 51.448 52.037 0.186 0.000 0.789 217 A CB -0.081 18.988 19.000 0.116 0.000 1.025 217 A HN 0.698 nan 8.150 nan 0.000 0.490 218 V N 2.040 122.067 119.914 0.189 0.000 2.509 218 V HA 0.342 4.461 4.120 -0.001 0.000 0.297 218 V C 1.629 177.808 176.094 0.140 0.000 1.014 218 V CA 1.985 64.397 62.300 0.187 0.000 1.127 218 V CB -0.109 31.811 31.823 0.161 0.000 0.925 218 V HN 1.942 nan 8.190 nan 0.000 0.480 219 G N 3.474 112.355 108.800 0.135 0.000 2.179 219 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.260 219 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.260 219 G C 0.333 175.249 174.900 0.026 0.000 0.977 219 G CA 0.427 45.570 45.100 0.072 0.000 0.641 219 G HN 0.817 nan 8.290 nan 0.000 0.533 220 Q N -0.124 119.691 119.800 0.026 0.000 2.300 220 Q HA 0.403 4.743 4.340 -0.001 0.000 0.280 220 Q C 1.613 177.524 176.000 -0.148 0.000 1.033 220 Q CA 1.499 57.276 55.803 -0.042 0.000 0.903 220 Q CB 0.047 28.778 28.738 -0.011 0.000 1.195 220 Q HN 1.619 nan 8.270 nan 0.000 0.386 221 G N 2.011 110.751 108.800 -0.101 0.000 2.217 221 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.246 221 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.246 221 G C -0.029 174.826 174.900 -0.075 0.000 0.990 221 G CA -0.026 45.007 45.100 -0.113 0.000 0.627 221 G HN 0.986 nan 8.290 nan 0.000 0.522 222 A N 0.357 123.145 122.820 -0.053 0.000 2.306 222 A HA 0.829 5.148 4.320 -0.001 0.000 0.314 222 A C 0.098 177.684 177.584 0.003 0.000 1.164 222 A CA -0.437 51.587 52.037 -0.022 0.000 0.822 222 A CB 0.808 19.803 19.000 -0.008 0.000 1.130 222 A HN 0.735 nan 8.150 nan 0.000 0.496 223 L N 1.921 123.147 121.223 0.006 0.000 2.309 223 L HA 0.629 4.968 4.340 -0.001 0.000 0.282 223 L C 0.730 177.619 176.870 0.032 0.000 1.036 223 L CA -0.490 54.361 54.840 0.018 0.000 0.806 223 L CB 1.859 43.917 42.059 -0.003 0.000 1.220 223 L HN 0.805 nan 8.230 nan 0.000 0.429 224 G N 2.072 110.910 108.800 0.063 0.000 2.470 224 G HA2 0.564 4.523 3.960 -0.001 0.000 0.320 224 G HA3 0.564 4.523 3.960 -0.001 0.000 0.320 224 G C -1.035 173.914 174.900 0.082 0.000 1.245 224 G CA -0.346 44.799 45.100 0.075 0.000 0.935 224 G HN 0.285 nan 8.290 nan 0.000 0.476 225 V N 2.149 122.090 119.914 0.044 0.000 2.370 225 V HA 0.329 4.449 4.120 -0.001 0.000 0.279 225 V C 0.239 176.379 176.094 0.077 0.000 1.029 225 V CA -0.637 61.684 62.300 0.034 0.000 0.870 225 V CB 1.290 33.108 31.823 -0.009 0.000 0.984 225 V HN 0.851 nan 8.190 nan 0.000 0.451 226 E N 4.397 124.666 120.200 0.115 0.000 2.216 226 E HA 0.665 5.014 4.350 -0.001 0.000 0.279 226 E C -0.813 175.856 176.600 0.114 0.000 0.997 226 E CA -0.448 56.035 56.400 0.138 0.000 0.817 226 E CB 1.887 31.701 29.700 0.190 0.000 1.096 226 E HN 0.613 nan 8.360 nan 0.000 0.393 227 V N 0.822 120.826 119.914 0.150 0.000 3.156 227 V HA 0.601 4.721 4.120 -0.001 0.000 0.310 227 V C -0.560 175.685 176.094 0.252 0.000 1.234 227 V CA -1.306 61.091 62.300 0.161 0.000 1.065 227 V CB 1.509 33.398 31.823 0.109 0.000 1.088 227 V HN 0.666 nan 8.190 nan 0.000 0.451 228 R N 0.523 121.148 120.500 0.208 0.000 2.389 228 R HA 0.574 4.913 4.340 -0.001 0.000 0.295 228 R C 1.333 177.683 176.300 0.084 0.000 1.075 228 R CA 0.309 56.507 56.100 0.163 0.000 1.005 228 R CB 1.354 31.713 30.300 0.097 0.000 0.987 228 R HN 0.996 nan 8.270 nan 0.000 0.452 229 A N 3.483 126.323 122.820 0.033 0.000 1.972 229 A HA -0.204 4.115 4.320 -0.001 0.000 0.219 229 A C 2.145 179.736 177.584 0.011 0.000 1.169 229 A CA 2.146 54.197 52.037 0.024 0.000 0.635 229 A CB -0.440 18.555 19.000 -0.010 0.000 0.810 229 A HN 0.748 nan 8.150 nan 0.000 0.446 230 K N -0.293 120.102 120.400 -0.009 0.000 2.444 230 K HA 0.080 4.400 4.320 -0.001 0.000 0.193 230 K C 0.476 177.079 176.600 0.005 0.000 1.024 230 K CA 0.687 56.969 56.287 -0.007 0.000 1.077 230 K CB -0.298 32.188 32.500 -0.024 0.000 0.833 230 K HN 0.410 nan 8.250 nan 0.000 0.517 231 D N 1.111 121.521 120.400 0.017 0.000 2.483 231 D HA 0.221 4.861 4.640 -0.001 0.000 0.220 231 D C 1.505 177.817 176.300 0.020 0.000 1.173 231 D CA 0.462 54.473 54.000 0.019 0.000 0.964 231 D CB 0.820 41.639 40.800 0.032 0.000 1.046 231 D HN 0.426 nan 8.370 nan 0.000 0.517 232 Q N 2.592 122.400 119.800 0.012 0.000 2.167 232 Q HA -0.159 4.181 4.340 -0.001 0.000 0.202 232 Q C 1.463 177.468 176.000 0.008 0.000 0.970 232 Q CA 1.385 57.197 55.803 0.014 0.000 0.855 232 Q CB -0.300 28.444 28.738 0.010 0.000 0.911 232 Q HN 0.416 nan 8.270 nan 0.000 0.438 233 D N 0.379 120.777 120.400 -0.005 0.000 2.084 233 D HA -0.097 4.543 4.640 -0.001 0.000 0.196 233 D C 1.834 178.118 176.300 -0.026 0.000 0.985 233 D CA 1.170 55.156 54.000 -0.023 0.000 0.826 233 D CB -0.039 40.739 40.800 -0.037 0.000 0.978 233 D HN 0.445 nan 8.370 nan 0.000 0.456 234 I N 0.778 121.342 120.570 -0.011 0.000 2.208 234 I HA -0.190 3.980 4.170 -0.001 0.000 0.245 234 I C 2.565 178.696 176.117 0.024 0.000 1.097 234 I CA 0.752 62.054 61.300 0.003 0.000 1.363 234 I CB -1.162 36.852 38.000 0.024 0.000 1.051 234 I HN 0.061 nan 8.210 nan 0.000 0.413 235 L N 0.274 121.518 121.223 0.035 0.000 2.017 235 L HA -0.235 4.104 4.340 -0.001 0.000 0.208 235 L C 2.310 179.216 176.870 0.061 0.000 1.073 235 L CA 1.396 56.269 54.840 0.055 0.000 0.745 235 L CB -0.527 41.567 42.059 0.060 0.000 0.894 235 L HN 0.209 nan 8.230 nan 0.000 0.432 236 D N -0.340 120.087 120.400 0.045 0.000 2.117 236 D HA -0.180 4.459 4.640 -0.001 0.000 0.197 236 D C 2.142 178.483 176.300 0.068 0.000 0.987 236 D CA 1.038 55.071 54.000 0.054 0.000 0.829 236 D CB -0.110 40.707 40.800 0.029 0.000 0.961 236 D HN 0.075 nan 8.370 nan 0.000 0.460 237 L N 0.907 122.137 121.223 0.013 0.000 1.970 237 L HA -0.151 4.189 4.340 -0.001 0.000 0.212 237 L C 2.620 179.597 176.870 0.179 0.000 1.071 237 L CA 1.384 56.211 54.840 -0.022 0.000 0.751 237 L CB -1.057 40.914 42.059 -0.146 0.000 0.889 237 L HN 0.049 nan 8.230 nan 0.000 0.432 238 V N -3.202 116.781 119.914 0.115 0.000 2.809 238 V HA 0.039 4.159 4.120 -0.001 0.000 0.256 238 V C 2.303 178.416 176.094 0.031 0.000 1.080 238 V CA 1.226 63.581 62.300 0.092 0.000 1.102 238 V CB -1.735 30.106 31.823 0.031 0.000 0.705 238 V HN 0.397 nan 8.190 nan 0.000 0.475 239 G N 0.126 108.968 108.800 0.072 0.000 2.485 239 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.221 239 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.221 239 G C 1.584 176.557 174.900 0.122 0.000 1.115 239 G CA 1.165 46.334 45.100 0.114 0.000 0.751 239 G HN 0.518 nan 8.290 nan 0.000 0.567 240 V N 0.449 120.439 119.914 0.127 0.000 2.720 240 V HA -0.012 4.108 4.120 -0.001 0.000 0.256 240 V C 2.647 178.757 176.094 0.027 0.000 1.082 240 V CA 1.292 63.644 62.300 0.086 0.000 1.101 240 V CB -0.144 31.717 31.823 0.064 0.000 0.693 240 V HN 0.453 nan 8.190 nan 0.000 0.479 241 L N -1.054 120.162 121.223 -0.011 0.000 2.313 241 L HA 0.036 4.376 4.340 -0.001 0.000 0.214 241 L C 1.063 177.914 176.870 -0.031 0.000 1.119 241 L CA 0.081 54.891 54.840 -0.050 0.000 0.809 241 L CB -0.670 41.337 42.059 -0.086 0.000 0.933 241 L HN 0.340 nan 8.230 nan 0.000 0.449 242 H N 1.535 120.622 119.070 0.028 0.000 3.167 242 H HA -0.069 4.486 4.556 -0.001 0.000 0.306 242 H C -0.539 174.797 175.328 0.013 0.000 0.965 242 H CA 0.498 56.560 56.048 0.023 0.000 1.408 242 H CB 0.355 30.134 29.762 0.029 0.000 1.406 242 H HN 0.069 nan 8.280 nan 0.000 0.576 243 D N 5.287 125.780 120.400 0.154 0.000 2.412 243 D HA 0.186 4.825 4.640 -0.001 0.000 0.224 243 D C -1.662 174.682 176.300 0.074 0.000 1.093 243 D CA -1.925 52.125 54.000 0.084 0.000 0.850 243 D CB 1.274 42.102 40.800 0.047 0.000 1.046 243 D HN 0.149 nan 8.370 nan 0.000 0.507 244 P HA -0.228 nan 4.420 nan 0.000 0.215 244 P C 1.052 178.362 177.300 0.017 0.000 1.163 244 P CA 1.137 64.247 63.100 0.018 0.000 0.894 244 P CB 0.219 31.926 31.700 0.012 0.000 0.791 245 E N -1.098 119.115 120.200 0.022 0.000 2.031 245 E HA -0.159 4.191 4.350 -0.001 0.000 0.193 245 E C 1.666 178.280 176.600 0.023 0.000 0.994 245 E CA 1.875 58.288 56.400 0.022 0.000 0.800 245 E CB -0.529 29.185 29.700 0.023 0.000 0.752 245 E HN 0.123 nan 8.360 nan 0.000 0.447 246 T N 1.913 116.482 114.554 0.026 0.000 2.788 246 T HA -0.178 4.172 4.350 -0.001 0.000 0.268 246 T C 1.802 176.526 174.700 0.040 0.000 1.044 246 T CA 1.170 63.286 62.100 0.026 0.000 1.139 246 T CB -0.323 68.559 68.868 0.024 0.000 0.867 246 T HN 0.150 nan 8.240 nan 0.000 0.454 247 L N 1.000 122.253 121.223 0.051 0.000 2.012 247 L HA -0.029 4.311 4.340 -0.001 0.000 0.210 247 L C 2.088 178.972 176.870 0.023 0.000 1.073 247 L CA 1.720 56.588 54.840 0.047 0.000 0.748 247 L CB -0.724 41.337 42.059 0.003 0.000 0.891 247 L HN 0.261 nan 8.230 nan 0.000 0.431 248 L N -1.227 120.004 121.223 0.013 0.000 2.095 248 L HA -0.101 4.239 4.340 -0.001 0.000 0.204 248 L C 2.744 179.628 176.870 0.024 0.000 1.080 248 L CA 0.951 55.797 54.840 0.010 0.000 0.759 248 L CB -0.518 41.542 42.059 0.002 0.000 0.914 248 L HN 0.196 nan 8.230 nan 0.000 0.439 249 R N -0.525 119.994 120.500 0.030 0.000 2.096 249 R HA -0.195 4.144 4.340 -0.001 0.000 0.240 249 R C 2.377 178.710 176.300 0.055 0.000 1.139 249 R CA 1.907 58.032 56.100 0.041 0.000 0.952 249 R CB -0.777 29.544 30.300 0.035 0.000 0.854 249 R HN 0.402 nan 8.270 nan 0.000 0.436 250 C N 0.188 119.521 119.300 0.055 0.000 2.450 250 C HA 0.029 4.489 4.460 -0.001 0.000 0.279 250 C C 2.529 177.562 174.990 0.071 0.000 1.335 250 C CA 0.154 59.212 59.018 0.068 0.000 1.749 250 C CB -0.699 27.079 27.740 0.063 0.000 1.963 250 C HN 0.430 nan 8.230 nan 0.000 0.501 251 I N 1.500 122.103 120.570 0.055 0.000 2.179 251 I HA -0.205 3.964 4.170 -0.001 0.000 0.242 251 I C 2.799 178.954 176.117 0.063 0.000 1.088 251 I CA 1.614 62.946 61.300 0.052 0.000 1.357 251 I CB -0.608 37.410 38.000 0.030 0.000 1.051 251 I HN 0.267 nan 8.210 nan 0.000 0.409 252 A N 0.644 123.498 122.820 0.056 0.000 1.865 252 A HA -0.267 4.053 4.320 -0.001 0.000 0.217 252 A C 2.208 179.862 177.584 0.116 0.000 1.191 252 A CA 1.994 54.069 52.037 0.063 0.000 0.623 252 A CB -0.758 18.261 19.000 0.033 0.000 0.826 252 A HN 0.449 nan 8.150 nan 0.000 0.444 253 E N -0.805 119.469 120.200 0.123 0.000 2.085 253 E HA -0.215 4.134 4.350 -0.001 0.000 0.194 253 E C 2.334 179.065 176.600 0.218 0.000 0.994 253 E CA 1.405 57.917 56.400 0.187 0.000 0.801 253 E CB -0.157 29.641 29.700 0.163 0.000 0.743 253 E HN 0.541 nan 8.360 nan 0.000 0.453 254 R N -0.070 120.519 120.500 0.148 0.000 2.153 254 R HA 0.052 4.391 4.340 -0.001 0.000 0.218 254 R C 2.238 178.605 176.300 0.113 0.000 1.072 254 R CA 0.781 56.951 56.100 0.116 0.000 0.990 254 R CB -0.018 30.333 30.300 0.085 0.000 0.889 254 R HN 0.081 nan 8.270 nan 0.000 0.452 255 A N 0.724 123.620 122.820 0.127 0.000 1.929 255 A HA -0.164 4.156 4.320 -0.001 0.000 0.216 255 A C 1.841 179.529 177.584 0.173 0.000 1.176 255 A CA 0.847 52.956 52.037 0.120 0.000 0.628 255 A CB -0.511 18.542 19.000 0.089 0.000 0.816 255 A HN 0.339 nan 8.150 nan 0.000 0.444 256 F N 0.568 120.548 119.950 0.049 0.000 2.046 256 F HA -0.175 4.352 4.527 -0.001 0.000 0.297 256 F C 1.911 177.759 175.800 0.079 0.000 1.123 256 F CA 1.731 59.766 58.000 0.059 0.000 1.199 256 F CB -0.406 38.620 39.000 0.043 0.000 0.972 256 F HN 0.190 nan 8.300 nan 0.000 0.474 257 L N 1.180 122.342 121.223 -0.100 0.000 2.042 257 L HA -0.206 4.134 4.340 -0.001 0.000 0.210 257 L C 2.542 179.332 176.870 -0.134 0.000 1.076 257 L CA 2.051 56.766 54.840 -0.209 0.000 0.749 257 L CB -1.224 40.824 42.059 -0.019 0.000 0.893 257 L HN 0.316 nan 8.230 nan 0.000 0.432 258 R N -1.377 119.106 120.500 -0.028 0.000 2.081 258 R HA -0.241 4.098 4.340 -0.001 0.000 0.235 258 R C 2.323 178.615 176.300 -0.014 0.000 1.131 258 R CA 1.746 57.842 56.100 -0.007 0.000 0.960 258 R CB -0.346 29.978 30.300 0.039 0.000 0.856 258 R HN 0.474 nan 8.270 nan 0.000 0.436 259 H N -0.015 119.009 119.070 -0.075 0.000 2.495 259 H HA 0.041 4.596 4.556 -0.001 0.000 0.287 259 H C 1.815 177.081 175.328 -0.104 0.000 1.033 259 H CA 1.180 57.191 56.048 -0.062 0.000 1.307 259 H CB 0.084 29.836 29.762 -0.017 0.000 1.401 259 H HN 0.163 nan 8.280 nan 0.000 0.555 260 L N -0.621 120.505 121.223 -0.162 0.000 2.156 260 L HA -0.026 4.314 4.340 -0.001 0.000 0.208 260 L C 0.228 176.994 176.870 -0.172 0.000 1.095 260 L CA 0.613 55.327 54.840 -0.210 0.000 0.770 260 L CB 0.039 41.902 42.059 -0.327 0.000 0.914 260 L HN 0.303 nan 8.230 nan 0.000 0.439 265 S N -0.764 114.940 115.700 0.008 0.000 3.960 265 S HA -0.200 4.270 4.470 -0.001 0.000 0.252 265 S C -0.004 174.602 174.600 0.010 0.000 1.780 265 S CA 2.306 60.509 58.200 0.005 0.000 4.039 265 S CB -1.636 61.564 63.200 -0.000 0.000 0.358 265 S HN 2.050 nan 8.310 nan 0.000 0.458 266 V N -0.817 119.107 119.914 0.018 0.000 3.160 266 V HA 0.777 4.897 4.120 -0.001 0.000 0.310 266 V C -2.960 173.167 176.094 0.054 0.000 1.181 266 V CA -1.787 60.529 62.300 0.027 0.000 1.047 266 V CB 1.411 33.243 31.823 0.015 0.000 1.068 266 V HN 0.320 nan 8.190 nan 0.000 0.441 267 P HA 0.443 nan 4.420 nan 0.000 0.225 267 P C -0.724 176.742 177.300 0.276 0.000 1.813 267 P CA -0.048 63.144 63.100 0.153 0.000 1.013 267 P CB 0.313 32.120 31.700 0.179 0.000 1.961 268 V N 1.260 121.307 119.914 0.221 0.000 2.680 268 V HA 0.870 4.990 4.120 -0.001 0.000 0.309 268 V C 0.083 176.368 176.094 0.318 0.000 1.052 268 V CA -0.747 61.720 62.300 0.280 0.000 0.908 268 V CB 2.016 33.908 31.823 0.115 0.000 1.001 268 V HN 0.393 nan 8.190 nan 0.000 0.431 269 A N 3.300 126.392 122.820 0.453 0.000 2.594 269 A HA 1.002 5.321 4.320 -0.001 0.000 0.291 269 A C -0.969 176.777 177.584 0.270 0.000 1.105 269 A CA -0.323 51.904 52.037 0.316 0.000 0.694 269 A CB 2.216 21.363 19.000 0.245 0.000 1.291 269 A HN 1.652 nan 8.150 nan 0.000 0.410 270 V N -1.605 118.341 119.914 0.053 0.000 3.182 270 V HA 0.854 4.973 4.120 -0.001 0.000 0.308 270 V C -0.799 175.064 176.094 -0.386 0.000 1.240 270 V CA -0.615 61.636 62.300 -0.082 0.000 1.063 270 V CB 1.950 33.772 31.823 -0.001 0.000 1.076 270 V HN 1.336 nan 8.190 nan 0.000 0.446 271 H N 1.023 119.883 119.070 -0.350 0.000 2.966 271 H HA 0.684 5.240 4.556 -0.001 0.000 0.347 271 H C -1.313 173.987 175.328 -0.047 0.000 1.048 271 H CA 0.516 56.351 56.048 -0.355 0.000 1.295 271 H CB 2.192 31.830 29.762 -0.206 0.000 1.744 271 H HN 1.184 nan 8.280 nan 0.000 0.513 272 T N 1.874 116.282 114.554 -0.244 0.000 2.908 272 T HA 0.878 5.227 4.350 -0.001 0.000 0.290 272 T C -0.628 174.031 174.700 -0.069 0.000 1.034 272 T CA -0.786 61.296 62.100 -0.030 0.000 1.010 272 T CB 2.231 71.122 68.868 0.037 0.000 1.068 272 T HN 0.727 nan 8.240 nan 0.000 0.481 273 A N 2.485 125.384 122.820 0.133 0.000 2.517 273 A HA 0.705 5.025 4.320 -0.001 0.000 0.297 273 A C -0.913 176.825 177.584 0.256 0.000 1.050 273 A CA -0.938 51.202 52.037 0.171 0.000 0.694 273 A CB 1.517 20.640 19.000 0.206 0.000 1.277 273 A HN 0.849 nan 8.150 nan 0.000 0.400 274 M N 2.030 121.735 119.600 0.176 0.000 2.125 274 M HA 0.499 4.978 4.480 -0.001 0.000 0.321 274 M C -0.831 175.571 176.300 0.169 0.000 0.983 274 M CA -0.530 54.870 55.300 0.167 0.000 0.934 274 M CB 1.782 34.434 32.600 0.087 0.000 1.542 274 M HN 0.563 nan 8.290 nan 0.000 0.424 275 K N 2.460 123.001 120.400 0.235 0.000 2.581 275 K HA 0.266 4.585 4.320 -0.001 0.000 0.249 275 K C -1.111 175.599 176.600 0.183 0.000 0.966 275 K CA -0.028 56.378 56.287 0.198 0.000 0.811 275 K CB 1.049 33.670 32.500 0.201 0.000 1.223 275 K HN 0.647 nan 8.250 nan 0.000 0.438 276 D N 3.166 123.629 120.400 0.106 0.000 2.723 276 D HA -0.189 4.451 4.640 -0.001 0.000 0.236 276 D C 0.577 176.912 176.300 0.058 0.000 1.138 276 D CA 1.824 55.871 54.000 0.079 0.000 0.676 276 D CB -1.171 39.682 40.800 0.089 0.000 1.069 276 D HN 1.032 nan 8.370 nan 0.000 0.430 277 G N -0.864 107.962 108.800 0.043 0.000 2.159 277 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.256 277 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.256 277 G C 0.045 174.932 174.900 -0.021 0.000 0.977 277 G CA 0.317 45.424 45.100 0.012 0.000 0.652 277 G HN 0.394 nan 8.290 nan 0.000 0.531 278 Q N -0.570 119.217 119.800 -0.021 0.000 2.333 278 Q HA 0.653 4.993 4.340 -0.001 0.000 0.267 278 Q C -0.584 175.299 176.000 -0.196 0.000 1.012 278 Q CA -0.877 54.818 55.803 -0.180 0.000 0.824 278 Q CB 2.237 30.799 28.738 -0.294 0.000 1.290 278 Q HN 0.404 nan 8.270 nan 0.000 0.449 279 L N 3.261 124.332 121.223 -0.254 0.000 2.275 279 L HA 0.402 4.742 4.340 -0.001 0.000 0.288 279 L C -1.599 175.097 176.870 -0.290 0.000 1.046 279 L CA -0.271 54.481 54.840 -0.146 0.000 0.805 279 L CB 0.429 42.446 42.059 -0.070 0.000 1.193 279 L HN 0.391 nan 8.230 nan 0.000 0.426 280 Y N 5.704 126.017 120.300 0.022 0.000 2.335 280 Y HA 0.609 5.159 4.550 -0.001 0.000 0.338 280 Y C -0.471 175.441 175.900 0.020 0.000 0.977 280 Y CA -0.634 57.481 58.100 0.025 0.000 1.114 280 Y CB 1.745 40.240 38.460 0.059 0.000 1.182 280 Y HN 0.558 nan 8.280 nan 0.000 0.463 281 L N 3.209 124.491 121.223 0.098 0.000 2.356 281 L HA 0.725 5.065 4.340 -0.001 0.000 0.277 281 L C -0.700 176.147 176.870 -0.038 0.000 0.996 281 L CA -0.037 54.810 54.840 0.010 0.000 0.822 281 L CB 1.885 43.895 42.059 -0.081 0.000 1.256 281 L HN 0.569 nan 8.230 nan 0.000 0.413 282 T N 3.838 118.367 114.554 -0.041 0.000 2.807 282 T HA 0.820 5.169 4.350 -0.001 0.000 0.279 282 T C -0.180 174.395 174.700 -0.207 0.000 0.993 282 T CA -0.397 61.648 62.100 -0.092 0.000 0.970 282 T CB 1.443 70.305 68.868 -0.010 0.000 0.950 282 T HN 0.864 nan 8.240 nan 0.000 0.441 283 G N 0.745 109.354 108.800 -0.319 0.000 2.563 283 G HA2 0.772 4.731 3.960 -0.001 0.000 0.302 283 G HA3 0.772 4.731 3.960 -0.001 0.000 0.302 283 G C -0.796 174.040 174.900 -0.106 0.000 1.301 283 G CA -0.826 44.045 45.100 -0.382 0.000 0.965 283 G HN 0.938 nan 8.290 nan 0.000 0.480 284 G N -1.454 107.379 108.800 0.056 0.000 2.690 284 G HA2 0.670 4.630 3.960 -0.001 0.000 0.291 284 G HA3 0.670 4.630 3.960 -0.001 0.000 0.291 284 G C -1.922 172.803 174.900 -0.292 0.000 1.403 284 G CA -0.521 44.392 45.100 -0.312 0.000 0.864 284 G HN 1.007 nan 8.290 nan 0.000 0.480 285 V N 0.673 120.191 119.914 -0.660 0.000 2.841 285 V HA 0.755 4.874 4.120 -0.001 0.000 0.310 285 V C -1.233 174.552 176.094 -0.514 0.000 1.090 285 V CA -0.641 61.482 62.300 -0.294 0.000 0.930 285 V CB 2.279 34.030 31.823 -0.121 0.000 1.014 285 V HN 0.751 nan 8.190 nan 0.000 0.425 286 W N 1.759 123.061 121.300 0.004 0.000 3.032 286 W HA 0.495 5.155 4.660 -0.001 0.000 0.335 286 W C 0.181 176.692 176.519 -0.014 0.000 1.154 286 W CA -0.627 56.712 57.345 -0.010 0.000 1.204 286 W CB 2.345 31.792 29.460 -0.023 0.000 1.416 286 W HN 0.647 nan 8.180 nan 0.000 0.521 287 S N 0.580 116.395 115.700 0.192 0.000 2.600 287 S HA 0.202 4.672 4.470 -0.001 0.000 0.265 287 S C 1.043 175.711 174.600 0.114 0.000 1.325 287 S CA -0.513 57.755 58.200 0.114 0.000 1.002 287 S CB 1.085 64.327 63.200 0.070 0.000 0.921 287 S HN 0.477 nan 8.310 nan 0.000 0.554 288 L N 0.818 122.082 121.223 0.068 0.000 2.051 288 L HA -0.224 4.115 4.340 -0.001 0.000 0.214 288 L C 2.097 178.986 176.870 0.031 0.000 1.076 288 L CA 2.169 57.035 54.840 0.044 0.000 0.758 288 L CB -0.749 41.330 42.059 0.033 0.000 0.890 288 L HN 0.897 nan 8.230 nan 0.000 0.433 289 D N -1.648 118.775 120.400 0.039 0.000 2.349 289 D HA 0.055 4.694 4.640 -0.001 0.000 0.215 289 D C 1.513 177.830 176.300 0.027 0.000 1.016 289 D CA 0.754 54.771 54.000 0.029 0.000 0.870 289 D CB 0.018 40.839 40.800 0.036 0.000 0.917 289 D HN 0.275 nan 8.370 nan 0.000 0.524 290 G N 0.114 108.957 108.800 0.071 0.000 2.179 290 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.260 290 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.260 290 G C 1.263 176.255 174.900 0.154 0.000 0.977 290 G CA 0.945 46.125 45.100 0.132 0.000 0.641 290 G HN 0.632 nan 8.290 nan 0.000 0.533 291 S N -0.369 115.386 115.700 0.092 0.000 2.387 291 S HA 0.093 4.562 4.470 -0.001 0.000 0.226 291 S C 0.605 175.239 174.600 0.057 0.000 1.026 291 S CA 1.158 59.396 58.200 0.064 0.000 0.972 291 S CB 0.182 63.405 63.200 0.039 0.000 0.814 291 S HN 0.423 nan 8.310 nan 0.000 0.477 292 D N 1.477 121.910 120.400 0.056 0.000 2.210 292 D HA 0.630 5.269 4.640 -0.001 0.000 0.249 292 D C -0.785 175.504 176.300 -0.018 0.000 1.078 292 D CA 0.116 54.123 54.000 0.012 0.000 0.875 292 D CB 1.625 42.426 40.800 0.002 0.000 1.175 292 D HN 0.241 nan 8.370 nan 0.000 0.440 293 S N 1.266 116.895 115.700 -0.119 0.000 2.543 293 S HA 0.609 5.079 4.470 -0.001 0.000 0.273 293 S C -1.475 172.927 174.600 -0.329 0.000 1.152 293 S CA -0.702 57.288 58.200 -0.349 0.000 0.910 293 S CB 0.635 63.645 63.200 -0.316 0.000 1.105 293 S HN 0.337 nan 8.310 nan 0.000 0.465 294 I N 3.662 123.962 120.570 -0.451 0.000 2.499 294 I HA 0.482 4.652 4.170 -0.001 0.000 0.288 294 I C -0.818 175.077 176.117 -0.370 0.000 1.048 294 I CA -0.531 60.588 61.300 -0.302 0.000 1.062 294 I CB 2.107 39.995 38.000 -0.187 0.000 1.238 294 I HN 0.549 nan 8.210 nan 0.000 0.426 295 Q N 5.718 125.366 119.800 -0.254 0.000 2.331 295 Q HA 0.643 4.982 4.340 -0.001 0.000 0.272 295 Q C -1.419 174.509 176.000 -0.120 0.000 1.062 295 Q CA -1.065 54.612 55.803 -0.209 0.000 0.806 295 Q CB 3.382 32.008 28.738 -0.188 0.000 1.312 295 Q HN 0.400 nan 8.270 nan 0.000 0.431 296 E N 1.039 121.175 120.200 -0.107 0.000 2.408 296 E HA 0.536 4.885 4.350 -0.001 0.000 0.275 296 E C -1.171 175.374 176.600 -0.091 0.000 0.935 296 E CA -0.650 55.701 56.400 -0.082 0.000 0.775 296 E CB 2.539 32.200 29.700 -0.064 0.000 1.277 296 E HN 0.517 nan 8.360 nan 0.000 0.455 297 T N 1.417 115.937 114.554 -0.057 0.000 2.841 297 T HA 0.678 5.028 4.350 -0.001 0.000 0.283 297 T C 0.089 174.775 174.700 -0.023 0.000 1.000 297 T CA -0.515 61.564 62.100 -0.036 0.000 0.977 297 T CB 0.992 69.865 68.868 0.007 0.000 0.979 297 T HN 0.227 nan 8.240 nan 0.000 0.446 298 M N 2.169 121.752 119.600 -0.029 0.000 2.691 298 M HA 0.557 5.036 4.480 -0.001 0.000 0.293 298 M C -0.933 175.344 176.300 -0.040 0.000 1.259 298 M CA -0.885 54.396 55.300 -0.033 0.000 0.827 298 M CB 2.839 35.406 32.600 -0.056 0.000 1.753 298 M HN 0.622 nan 8.290 nan 0.000 0.465 299 Q N 1.012 120.760 119.800 -0.086 0.000 2.418 299 Q HA 0.860 5.200 4.340 -0.001 0.000 0.282 299 Q C -2.450 173.441 176.000 -0.181 0.000 1.044 299 Q CA -0.767 54.913 55.803 -0.204 0.000 0.813 299 Q CB 2.899 31.479 28.738 -0.263 0.000 1.428 299 Q HN 0.873 nan 8.270 nan 0.000 0.402 300 A N 1.416 124.101 122.820 -0.224 0.000 2.574 300 A HA 0.585 4.904 4.320 -0.001 0.000 0.297 300 A C -1.042 176.450 177.584 -0.153 0.000 1.062 300 A CA -0.599 51.349 52.037 -0.148 0.000 0.686 300 A CB 2.113 21.053 19.000 -0.101 0.000 1.285 300 A HN 0.598 nan 8.150 nan 0.000 0.403 301 T N 2.516 117.007 114.554 -0.106 0.000 2.743 301 T HA 0.399 4.749 4.350 -0.001 0.000 0.290 301 T C -0.107 174.555 174.700 -0.063 0.000 0.908 301 T CA 0.765 62.815 62.100 -0.082 0.000 1.092 301 T CB -0.758 68.077 68.868 -0.055 0.000 0.882 301 T HN 0.358 nan 8.240 nan 0.000 0.531 302 I N 3.877 124.411 120.570 -0.061 0.000 2.390 302 I HA 0.576 4.746 4.170 -0.001 0.000 0.283 302 I C 0.595 176.696 176.117 -0.027 0.000 1.016 302 I CA -0.333 60.941 61.300 -0.042 0.000 1.151 302 I CB 0.371 38.345 38.000 -0.043 0.000 1.293 302 I HN 0.899 nan 8.210 nan 0.000 0.458 317 Q N 0.787 120.603 119.800 0.026 0.000 2.222 317 Q HA 0.754 5.094 4.340 -0.001 0.000 0.252 317 Q C -0.618 175.401 176.000 0.031 0.000 0.926 317 Q CA -0.691 55.133 55.803 0.035 0.000 0.899 317 Q CB 1.736 30.503 28.738 0.048 0.000 1.250 317 Q HN 0.511 nan 8.270 nan 0.000 0.441 318 L N 2.298 123.540 121.223 0.032 0.000 2.287 318 L HA 0.308 4.647 4.340 -0.001 0.000 0.287 318 L C -0.217 176.677 176.870 0.041 0.000 1.022 318 L CA -1.327 53.532 54.840 0.030 0.000 0.814 318 L CB 1.935 44.005 42.059 0.020 0.000 1.217 318 L HN 0.677 nan 8.230 nan 0.000 0.420 319 V N 2.834 122.774 119.914 0.043 0.000 5.482 319 V HA -0.294 3.825 4.120 -0.001 0.000 0.262 319 V C 1.430 177.557 176.094 0.054 0.000 0.664 319 V CA 1.179 63.509 62.300 0.049 0.000 0.609 319 V CB -2.259 29.597 31.823 0.055 0.000 0.306 319 V HN 1.303 nan 8.190 nan 0.000 0.731 320 G N -0.208 108.625 108.800 0.055 0.000 2.179 320 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.260 320 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.260 320 G C -0.006 174.942 174.900 0.079 0.000 0.977 320 G CA 0.262 45.401 45.100 0.065 0.000 0.641 320 G HN 0.904 nan 8.290 nan 0.000 0.533 321 I N 1.219 121.835 120.570 0.076 0.000 2.404 321 I HA 0.461 4.630 4.170 -0.001 0.000 0.293 321 I C -0.172 175.999 176.117 0.090 0.000 0.992 321 I CA -0.636 60.723 61.300 0.098 0.000 1.149 321 I CB 2.173 40.230 38.000 0.095 0.000 1.315 321 I HN -0.025 nan 8.210 nan 0.000 0.446 322 T N 5.311 119.942 114.554 0.129 0.000 2.791 322 T HA 0.573 4.922 4.350 -0.001 0.000 0.288 322 T C -0.060 174.737 174.700 0.162 0.000 0.999 322 T CA -0.464 61.704 62.100 0.114 0.000 0.952 322 T CB 1.275 70.209 68.868 0.110 0.000 0.938 322 T HN 0.688 nan 8.240 nan 0.000 0.444 323 A N 3.559 126.394 122.820 0.024 0.000 3.317 323 A HA 0.351 4.671 4.320 -0.001 0.000 0.307 323 A C 1.278 178.833 177.584 -0.048 0.000 1.003 323 A CA -0.593 51.376 52.037 -0.114 0.000 0.882 323 A CB 0.128 18.830 19.000 -0.498 0.000 1.136 323 A HN 0.812 nan 8.150 nan 0.000 0.488 324 R N 0.888 121.405 120.500 0.028 0.000 2.241 324 R HA -0.118 4.221 4.340 -0.001 0.000 0.224 324 R C 1.254 177.566 176.300 0.019 0.000 1.101 324 R CA 1.395 57.509 56.100 0.023 0.000 0.995 324 R CB 0.071 30.394 30.300 0.039 0.000 0.870 324 R HN 0.783 nan 8.270 nan 0.000 0.463 325 N N 0.259 118.977 118.700 0.030 0.000 2.280 325 N HA -0.004 4.735 4.740 -0.001 0.000 0.192 325 N C 0.001 175.516 175.510 0.007 0.000 1.109 325 N CA 0.293 53.365 53.050 0.036 0.000 0.855 325 N CB 0.501 39.035 38.487 0.079 0.000 0.974 325 N HN 0.013 nan 8.380 nan 0.000 0.482 326 I N 1.406 121.953 120.570 -0.038 0.000 2.412 326 I HA 0.423 4.593 4.170 -0.001 0.000 0.296 326 I C -2.324 173.769 176.117 -0.040 0.000 0.987 326 I CA -2.556 58.712 61.300 -0.053 0.000 1.180 326 I CB 1.018 38.947 38.000 -0.118 0.000 1.340 326 I HN -0.291 nan 8.210 nan 0.000 0.455 327 P HA 0.055 nan 4.420 nan 0.000 0.263 327 P C 0.670 177.955 177.300 -0.025 0.000 1.175 327 P CA 0.042 63.131 63.100 -0.019 0.000 0.761 327 P CB 0.758 32.450 31.700 -0.014 0.000 0.794 328 R N 3.491 123.980 120.500 -0.019 0.000 2.092 328 R HA -0.070 4.270 4.340 -0.001 0.000 0.231 328 R C 2.292 178.581 176.300 -0.017 0.000 1.119 328 R CA 2.144 58.233 56.100 -0.018 0.000 0.970 328 R CB -1.213 29.080 30.300 -0.011 0.000 0.864 328 R HN 0.655 nan 8.270 nan 0.000 0.440 329 G N 0.773 109.564 108.800 -0.015 0.000 2.491 329 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.218 329 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.218 329 G C -0.895 173.994 174.900 -0.017 0.000 1.180 329 G CA 0.773 45.864 45.100 -0.015 0.000 0.774 329 G HN 0.371 nan 8.290 nan 0.000 0.562 330 P HA -0.021 nan 4.420 nan 0.000 0.218 330 P C 1.905 179.193 177.300 -0.021 0.000 1.149 330 P CA 1.045 64.133 63.100 -0.021 0.000 0.817 330 P CB -0.005 31.683 31.700 -0.020 0.000 0.785 331 Q N -0.632 119.154 119.800 -0.023 0.000 2.050 331 Q HA -0.113 4.227 4.340 -0.001 0.000 0.202 331 Q C 2.172 178.164 176.000 -0.013 0.000 0.980 331 Q CA 1.214 57.004 55.803 -0.022 0.000 0.840 331 Q CB -0.730 27.990 28.738 -0.031 0.000 0.898 331 Q HN 0.282 nan 8.270 nan 0.000 0.424 332 L N 0.161 121.376 121.223 -0.013 0.000 2.046 332 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 332 L C 2.542 179.403 176.870 -0.014 0.000 1.077 332 L CA 0.922 55.756 54.840 -0.011 0.000 0.747 332 L CB -0.639 41.413 42.059 -0.011 0.000 0.896 332 L HN 0.223 nan 8.230 nan 0.000 0.432 333 A N 0.124 122.933 122.820 -0.018 0.000 1.908 333 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 333 A C 2.532 180.102 177.584 -0.023 0.000 1.181 333 A CA 1.845 53.868 52.037 -0.024 0.000 0.627 333 A CB -0.702 18.281 19.000 -0.028 0.000 0.818 333 A HN 0.409 nan 8.150 nan 0.000 0.445 334 A N -0.885 121.925 122.820 -0.017 0.000 1.898 334 A HA -0.204 4.116 4.320 -0.001 0.000 0.216 334 A C 2.217 179.802 177.584 0.001 0.000 1.181 334 A CA 1.772 53.803 52.037 -0.009 0.000 0.620 334 A CB -0.563 18.436 19.000 -0.002 0.000 0.819 334 A HN 0.679 nan 8.150 nan 0.000 0.442 335 Q N -0.348 119.454 119.800 0.003 0.000 2.079 335 Q HA -0.211 4.129 4.340 -0.001 0.000 0.200 335 Q C 1.649 177.645 176.000 -0.006 0.000 0.974 335 Q CA 1.670 57.479 55.803 0.010 0.000 0.840 335 Q CB -0.199 28.546 28.738 0.010 0.000 0.898 335 Q HN 0.609 nan 8.270 nan 0.000 0.430 336 N N 0.764 119.452 118.700 -0.020 0.000 2.166 336 N HA -0.162 4.578 4.740 -0.001 0.000 0.186 336 N C 1.691 177.177 175.510 -0.040 0.000 1.019 336 N CA 0.841 53.869 53.050 -0.037 0.000 0.856 336 N CB -0.342 38.124 38.487 -0.034 0.000 0.993 336 N HN 0.239 nan 8.380 nan 0.000 0.426 337 L N 0.747 121.952 121.223 -0.030 0.000 2.046 337 L HA 0.027 4.367 4.340 -0.001 0.000 0.208 337 L C 2.015 178.875 176.870 -0.017 0.000 1.077 337 L CA 1.773 56.593 54.840 -0.034 0.000 0.747 337 L CB -1.111 40.924 42.059 -0.040 0.000 0.896 337 L HN 0.147 nan 8.230 nan 0.000 0.432 338 G N -0.518 108.292 108.800 0.018 0.000 2.408 338 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.217 338 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.217 338 G C 1.637 176.608 174.900 0.118 0.000 1.150 338 G CA 0.960 46.120 45.100 0.100 0.000 0.776 338 G HN 0.467 nan 8.290 nan 0.000 0.542 339 I N 1.002 121.561 120.570 -0.018 0.000 2.226 339 I HA -0.165 4.004 4.170 -0.001 0.000 0.245 339 I C 2.986 179.003 176.117 -0.166 0.000 1.100 339 I CA 0.978 62.149 61.300 -0.216 0.000 1.374 339 I CB -0.202 37.615 38.000 -0.305 0.000 1.057 339 I HN 0.095 nan 8.210 nan 0.000 0.413 340 S N 0.883 116.538 115.700 -0.075 0.000 2.356 340 S HA -0.188 4.281 4.470 -0.001 0.000 0.223 340 S C 1.926 176.532 174.600 0.010 0.000 1.032 340 S CA 1.346 59.521 58.200 -0.042 0.000 1.005 340 S CB -0.422 62.755 63.200 -0.039 0.000 0.867 340 S HN 0.287 nan 8.310 nan 0.000 0.449 341 L N 1.817 123.060 121.223 0.034 0.000 2.046 341 L HA 0.017 4.356 4.340 -0.001 0.000 0.208 341 L C 2.373 179.395 176.870 0.254 0.000 1.077 341 L CA 1.803 56.675 54.840 0.054 0.000 0.747 341 L CB -1.060 40.921 42.059 -0.131 0.000 0.896 341 L HN 0.252 nan 8.230 nan 0.000 0.432 342 A N -0.472 122.592 122.820 0.406 0.000 1.908 342 A HA -0.239 4.081 4.320 -0.001 0.000 0.218 342 A C 2.110 179.842 177.584 0.246 0.000 1.181 342 A CA 1.958 54.225 52.037 0.384 0.000 0.627 342 A CB -0.792 18.400 19.000 0.320 0.000 0.818 342 A HN 0.590 nan 8.150 nan 0.000 0.445 343 N N -0.309 118.498 118.700 0.178 0.000 2.120 343 N HA -0.130 4.609 4.740 -0.001 0.000 0.188 343 N C 1.608 177.170 175.510 0.087 0.000 1.024 343 N CA 1.471 54.602 53.050 0.136 0.000 0.852 343 N CB -0.561 37.973 38.487 0.077 0.000 1.003 343 N HN 0.437 nan 8.380 nan 0.000 0.424 344 L N 0.713 121.979 121.223 0.072 0.000 2.017 344 L HA -0.058 4.281 4.340 -0.001 0.000 0.208 344 L C 1.851 178.749 176.870 0.045 0.000 1.073 344 L CA 1.357 56.223 54.840 0.043 0.000 0.745 344 L CB -0.784 41.289 42.059 0.024 0.000 0.894 344 L HN 0.004 nan 8.230 nan 0.000 0.432 345 L N -0.894 120.378 121.223 0.082 0.000 2.046 345 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 345 L C 2.430 179.320 176.870 0.034 0.000 1.077 345 L CA 1.660 56.538 54.840 0.064 0.000 0.747 345 L CB -0.765 41.377 42.059 0.138 0.000 0.896 345 L HN 0.255 nan 8.230 nan 0.000 0.432 346 L N -1.060 120.192 121.223 0.049 0.000 2.083 346 L HA -0.204 4.136 4.340 -0.001 0.000 0.209 346 L C 2.557 179.435 176.870 0.013 0.000 1.083 346 L CA 1.459 56.312 54.840 0.022 0.000 0.752 346 L CB -0.647 41.433 42.059 0.034 0.000 0.899 346 L HN 0.439 nan 8.230 nan 0.000 0.433 347 S N -0.818 114.894 115.700 0.020 0.000 2.507 347 S HA -0.124 4.345 4.470 -0.001 0.000 0.235 347 S C 1.580 176.180 174.600 -0.001 0.000 0.988 347 S CA 0.658 58.864 58.200 0.010 0.000 0.944 347 S CB -0.203 63.004 63.200 0.012 0.000 0.762 347 S HN 0.401 nan 8.310 nan 0.000 0.526 348 K N 0.397 120.794 120.400 -0.005 0.000 2.397 348 K HA 0.324 4.643 4.320 -0.001 0.000 0.202 348 K C 0.918 177.504 176.600 -0.025 0.000 1.022 348 K CA 0.334 56.610 56.287 -0.018 0.000 1.141 348 K CB 0.408 32.893 32.500 -0.025 0.000 0.857 348 K HN 0.503 nan 8.250 nan 0.000 0.514 349 G N 0.876 109.663 108.800 -0.020 0.000 2.148 349 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.203 349 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.203 349 G C 0.885 175.767 174.900 -0.030 0.000 0.993 349 G CA 0.135 45.221 45.100 -0.024 0.000 0.661 349 G HN 0.309 nan 8.290 nan 0.000 0.518 350 A N 0.252 123.053 122.820 -0.031 0.000 1.978 350 A HA 0.010 4.329 4.320 -0.001 0.000 0.220 350 A C 2.109 179.670 177.584 -0.039 0.000 1.170 350 A CA 2.509 54.523 52.037 -0.039 0.000 0.636 350 A CB -0.373 18.607 19.000 -0.032 0.000 0.810 350 A HN 0.643 nan 8.150 nan 0.000 0.448 351 K N 0.400 120.778 120.400 -0.036 0.000 2.026 351 K HA -0.255 4.065 4.320 -0.001 0.000 0.208 351 K C 1.778 178.360 176.600 -0.030 0.000 1.048 351 K CA 1.965 58.229 56.287 -0.038 0.000 0.929 351 K CB -0.326 32.151 32.500 -0.039 0.000 0.713 351 K HN 0.713 nan 8.250 nan 0.000 0.439 352 N N 0.744 119.429 118.700 -0.024 0.000 2.223 352 N HA -0.161 4.578 4.740 -0.001 0.000 0.185 352 N C 1.717 177.218 175.510 -0.014 0.000 1.016 352 N CA 1.459 54.498 53.050 -0.018 0.000 0.863 352 N CB -0.481 37.996 38.487 -0.015 0.000 0.983 352 N HN 0.252 nan 8.380 nan 0.000 0.429 353 I N 0.283 120.842 120.570 -0.017 0.000 2.208 353 I HA -0.224 3.946 4.170 -0.001 0.000 0.245 353 I C 2.012 178.128 176.117 -0.001 0.000 1.097 353 I CA 1.130 62.424 61.300 -0.009 0.000 1.363 353 I CB -0.258 37.730 38.000 -0.021 0.000 1.051 353 I HN 0.184 nan 8.210 nan 0.000 0.413 354 L N -0.026 121.190 121.223 -0.012 0.000 2.179 354 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 354 L C 2.029 178.893 176.870 -0.010 0.000 1.096 354 L CA 0.932 55.766 54.840 -0.010 0.000 0.779 354 L CB -0.539 41.502 42.059 -0.029 0.000 0.922 354 L HN 0.213 nan 8.230 nan 0.000 0.443 355 D N -0.087 120.305 120.400 -0.013 0.000 2.084 355 D HA -0.138 4.501 4.640 -0.001 0.000 0.196 355 D C 2.267 178.565 176.300 -0.005 0.000 0.985 355 D CA 1.013 55.006 54.000 -0.012 0.000 0.826 355 D CB -0.245 40.546 40.800 -0.014 0.000 0.978 355 D HN -0.002 nan 8.370 nan 0.000 0.456 356 V N 1.169 121.082 119.914 -0.001 0.000 2.794 356 V HA -0.172 3.948 4.120 -0.001 0.000 0.260 356 V C 1.510 177.609 176.094 0.009 0.000 1.103 356 V CA 1.236 63.539 62.300 0.004 0.000 1.125 356 V CB -0.945 30.881 31.823 0.007 0.000 0.702 356 V HN 0.188 nan 8.190 nan 0.000 0.494 357 A N 0.609 123.435 122.820 0.010 0.000 3.077 357 A HA 0.547 4.867 4.320 -0.001 0.000 0.255 357 A C 0.907 178.494 177.584 0.006 0.000 1.728 357 A CA 0.444 52.488 52.037 0.013 0.000 1.383 357 A CB -0.840 18.171 19.000 0.018 0.000 1.097 357 A HN 0.515 nan 8.150 nan 0.000 0.634 358 R N 0.000 120.503 120.500 0.004 0.000 2.786 358 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 358 R CA 0.000 56.101 56.100 0.001 0.000 0.921 358 R CB 0.000 30.300 30.300 0.000 0.000 0.687 358 R HN 0.000 nan 8.270 nan 0.000 0.535