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 2i37_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNGTEGPNFY VPFSNKTGVV RSPFEAPQYY LAEPWQFSML AAYMFLLIML DATA SEQUENCE GFPINFLTLY VTVQHKKLRT PLNYILLNLA VADLFMVFGG FTTTLYTSLH DATA SEQUENCE GYFVFGPTGc NLEGFFATLG GEIALWSLVV LAIERYVVVC KPMSXXXXXE DATA SEQUENCE NHAIMGVAFT WVMALACAAP PLVGWSRYIP EGMQCScGID YYTPHEETNN DATA SEQUENCE ESFVIYMFVV HFIIPLIVIF FCYGQLVFTV KEAAXXXQES ATTQKAEKEV DATA SEQUENCE TRMVIIMVIA FLICWLPYAG VAFYIFTHQG SDFGPIFMTI PAFFAKTSAV DATA SEQUENCE YNPVIYIMMN KQFRNCMVTT LCCGKNP 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 0.000 176.272 176.300 -0.046 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 N N 2.599 121.277 118.700 -0.036 0.000 2.895 2 N HA 0.499 5.238 4.740 -0.001 0.000 0.277 2 N C 0.642 176.097 175.510 -0.091 0.000 1.185 2 N CA 0.619 53.627 53.050 -0.071 0.000 1.106 2 N CB 0.825 39.287 38.487 -0.043 0.000 1.422 2 N HN 0.993 nan 8.380 nan 0.000 0.521 3 G N -0.121 108.609 108.800 -0.118 0.000 2.302 3 G HA2 0.036 3.996 3.960 -0.001 0.000 0.264 3 G HA3 0.036 3.996 3.960 -0.001 0.000 0.264 3 G C -1.515 173.292 174.900 -0.155 0.000 1.335 3 G CA -0.749 44.253 45.100 -0.163 0.000 0.982 3 G HN 0.208 nan 8.290 nan 0.000 0.473 4 T N 0.224 114.619 114.554 -0.265 0.000 3.291 4 T HA 0.573 4.923 4.350 -0.001 0.000 0.344 4 T C -1.163 173.397 174.700 -0.234 0.000 1.293 4 T CA -0.653 61.351 62.100 -0.160 0.000 1.108 4 T CB 2.358 71.218 68.868 -0.013 0.000 1.231 4 T HN 0.729 nan 8.240 nan 0.000 0.474 5 E N 0.794 120.894 120.200 -0.168 0.000 2.244 5 E HA 0.779 5.128 4.350 -0.001 0.000 0.266 5 E C -0.417 176.066 176.600 -0.196 0.000 0.914 5 E CA -0.656 55.626 56.400 -0.197 0.000 0.794 5 E CB 2.140 31.742 29.700 -0.163 0.000 1.210 5 E HN 0.874 nan 8.360 nan 0.000 0.414 6 G N 1.325 109.811 108.800 -0.523 0.000 2.782 6 G HA2 0.338 4.297 3.960 -0.001 0.000 0.304 6 G HA3 0.338 4.297 3.960 -0.001 0.000 0.304 6 G C -2.252 172.122 174.900 -0.877 0.000 1.315 6 G CA -0.697 43.833 45.100 -0.951 0.000 0.791 6 G HN 0.400 nan 8.290 nan 0.000 0.519 7 P HA 0.028 nan 4.420 nan 0.000 0.220 7 P C 0.415 177.450 177.300 -0.440 0.000 1.152 7 P CA 0.964 63.786 63.100 -0.463 0.000 0.812 7 P CB 0.543 32.087 31.700 -0.261 0.000 0.792 8 N N -0.780 117.580 118.700 -0.568 0.000 2.451 8 N HA 0.173 4.913 4.740 -0.001 0.000 0.271 8 N C -1.217 174.221 175.510 -0.121 0.000 1.410 8 N CA -0.412 52.492 53.050 -0.243 0.000 0.884 8 N CB 0.395 38.828 38.487 -0.090 0.000 1.332 8 N HN 0.014 nan 8.380 nan 0.000 0.498 9 F N -1.109 118.768 119.950 -0.123 0.000 2.639 9 F HA 0.415 4.942 4.527 -0.001 0.000 0.320 9 F C -1.722 174.111 175.800 0.054 0.000 1.128 9 F CA -1.351 56.623 58.000 -0.044 0.000 1.037 9 F CB 0.414 39.317 39.000 -0.160 0.000 1.288 9 F HN -0.173 nan 8.300 nan 0.000 0.463 10 Y N 2.754 123.151 120.300 0.161 0.000 2.409 10 Y HA 0.836 5.386 4.550 -0.001 0.000 0.343 10 Y C -1.635 174.322 175.900 0.096 0.000 0.973 10 Y CA -1.085 57.066 58.100 0.084 0.000 1.064 10 Y CB 2.113 40.567 38.460 -0.011 0.000 1.207 10 Y HN 0.702 nan 8.280 nan 0.000 0.452 11 V N 7.031 126.997 119.914 0.086 0.000 2.733 11 V HA 0.351 4.470 4.120 -0.001 0.000 0.306 11 V C -2.495 173.652 176.094 0.087 0.000 1.084 11 V CA -1.702 60.703 62.300 0.176 0.000 0.905 11 V CB 2.362 34.309 31.823 0.206 0.000 1.010 11 V HN 0.684 nan 8.190 nan 0.000 0.424 12 P HA 0.361 nan 4.420 nan 0.000 0.231 12 P C -1.007 176.391 177.300 0.163 0.000 1.811 12 P CA 0.112 63.234 63.100 0.037 0.000 1.051 12 P CB -0.352 31.304 31.700 -0.074 0.000 1.951 13 F N 0.140 120.096 119.950 0.009 0.000 2.650 13 F HA 0.305 4.832 4.527 -0.001 0.000 0.310 13 F C -0.499 175.287 175.800 -0.023 0.000 1.112 13 F CA -0.677 57.348 58.000 0.042 0.000 0.986 13 F CB 2.069 41.187 39.000 0.195 0.000 1.285 13 F HN -0.188 nan 8.300 nan 0.000 0.440 14 S N 2.978 118.628 115.700 -0.082 0.000 2.499 14 S HA 0.135 4.605 4.470 -0.001 0.000 0.275 14 S C 0.615 175.284 174.600 0.114 0.000 1.257 14 S CA -0.357 57.826 58.200 -0.027 0.000 1.050 14 S CB 0.458 63.568 63.200 -0.151 0.000 0.937 14 S HN 0.702 nan 8.310 nan 0.000 0.490 15 N N 4.050 122.778 118.700 0.046 0.000 2.571 15 N HA -0.005 4.735 4.740 -0.001 0.000 0.189 15 N C 1.613 177.124 175.510 0.003 0.000 1.154 15 N CA 0.426 53.480 53.050 0.008 0.000 0.907 15 N CB -0.148 38.329 38.487 -0.016 0.000 0.977 15 N HN 0.723 nan 8.380 nan 0.000 0.449 16 K N -0.266 120.137 120.400 0.004 0.000 2.144 16 K HA -0.156 4.164 4.320 -0.001 0.000 0.209 16 K C 0.355 176.962 176.600 0.012 0.000 1.047 16 K CA 1.708 57.994 56.287 -0.001 0.000 0.927 16 K CB -0.328 32.162 32.500 -0.016 0.000 0.716 16 K HN 0.324 nan 8.250 nan 0.000 0.454 17 T N -1.503 113.076 114.554 0.042 0.000 3.327 17 T HA 0.239 4.589 4.350 -0.001 0.000 0.241 17 T C 0.650 175.347 174.700 -0.005 0.000 0.907 17 T CA -0.031 62.097 62.100 0.046 0.000 0.931 17 T CB 0.023 68.968 68.868 0.128 0.000 1.112 17 T HN 0.312 nan 8.240 nan 0.000 0.589 18 G N 0.478 109.265 108.800 -0.021 0.000 2.113 18 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.253 18 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.253 18 G C 0.514 175.361 174.900 -0.088 0.000 0.781 18 G CA 0.656 45.728 45.100 -0.046 0.000 1.077 18 G HN 0.857 nan 8.290 nan 0.000 0.396 19 V N 0.640 120.449 119.914 -0.176 0.000 3.509 19 V HA 0.157 4.277 4.120 -0.001 0.000 0.286 19 V C 0.937 176.690 176.094 -0.568 0.000 1.618 19 V CA 0.304 62.429 62.300 -0.290 0.000 1.088 19 V CB 0.565 32.214 31.823 -0.289 0.000 0.909 19 V HN 0.259 nan 8.190 nan 0.000 0.429 20 V N 4.114 123.725 119.914 -0.504 0.000 2.881 20 V HA 0.606 4.726 4.120 -0.001 0.000 0.303 20 V C 0.289 176.326 176.094 -0.095 0.000 1.070 20 V CA 0.048 62.058 62.300 -0.484 0.000 1.074 20 V CB 1.257 32.975 31.823 -0.175 0.000 1.012 20 V HN 0.719 nan 8.190 nan 0.000 0.482 21 R N 1.559 122.128 120.500 0.115 0.000 2.741 21 R HA 0.410 4.749 4.340 -0.001 0.000 0.276 21 R C -0.725 175.569 176.300 -0.009 0.000 1.028 21 R CA -0.681 55.452 56.100 0.055 0.000 0.865 21 R CB 1.084 31.418 30.300 0.056 0.000 1.268 21 R HN 0.526 nan 8.270 nan 0.000 0.475 22 S N 0.755 116.325 115.700 -0.216 0.000 2.563 22 S HA 0.123 4.593 4.470 -0.001 0.000 0.284 22 S C -1.597 172.921 174.600 -0.137 0.000 1.331 22 S CA -0.788 57.100 58.200 -0.521 0.000 1.047 22 S CB 0.338 63.154 63.200 -0.641 0.000 0.859 22 S HN 0.526 nan 8.310 nan 0.000 0.514 23 P HA 0.236 nan 4.420 nan 0.000 0.258 23 P C 0.074 177.677 177.300 0.505 0.000 1.416 23 P CA 0.252 63.513 63.100 0.268 0.000 0.927 23 P CB -0.274 31.621 31.700 0.326 0.000 1.444 24 F N -0.430 119.532 119.950 0.020 0.000 2.724 24 F HA 0.214 4.741 4.527 -0.001 0.000 0.306 24 F C 1.764 177.617 175.800 0.088 0.000 1.100 24 F CA 0.112 58.140 58.000 0.047 0.000 1.255 24 F CB 0.659 39.662 39.000 0.004 0.000 1.072 24 F HN -0.111 nan 8.300 nan 0.000 0.589 25 E N 0.068 120.464 120.200 0.326 0.000 2.441 25 E HA 0.301 4.651 4.350 -0.001 0.000 0.207 25 E C 0.256 177.055 176.600 0.331 0.000 0.803 25 E CA 0.195 56.776 56.400 0.302 0.000 1.240 25 E CB 0.577 30.376 29.700 0.164 0.000 1.233 25 E HN 0.102 nan 8.360 nan 0.000 0.590 26 A N 1.449 124.386 122.820 0.194 0.000 2.313 26 A HA 0.713 5.032 4.320 -0.001 0.000 0.323 26 A C -2.573 174.933 177.584 -0.131 0.000 1.133 26 A CA -1.653 50.367 52.037 -0.028 0.000 0.847 26 A CB 0.554 19.557 19.000 0.005 0.000 1.308 26 A HN -0.116 nan 8.150 nan 0.000 0.475 27 P HA 0.256 nan 4.420 nan 0.000 0.286 27 P C -1.041 176.043 177.300 -0.359 0.000 1.261 27 P CA -0.252 62.602 63.100 -0.410 0.000 0.821 27 P CB 0.937 32.328 31.700 -0.516 0.000 1.013 28 Q N 1.786 121.294 119.800 -0.487 0.000 2.823 28 Q HA 0.105 4.444 4.340 -0.001 0.000 0.370 28 Q C 0.019 175.616 176.000 -0.672 0.000 1.110 28 Q CA -0.244 55.167 55.803 -0.653 0.000 0.990 28 Q CB -0.317 28.181 28.738 -0.401 0.000 1.383 28 Q HN 0.511 nan 8.270 nan 0.000 0.430 29 Y N -0.345 119.678 120.300 -0.461 0.000 2.616 29 Y HA -0.181 4.368 4.550 -0.001 0.000 0.296 29 Y C 1.528 177.340 175.900 -0.146 0.000 1.154 29 Y CA 0.523 58.457 58.100 -0.277 0.000 1.325 29 Y CB -0.125 38.213 38.460 -0.204 0.000 1.007 29 Y HN 0.412 nan 8.280 nan 0.000 0.542 30 Y N -3.436 116.851 120.300 -0.020 0.000 2.490 30 Y HA 0.242 4.792 4.550 -0.001 0.000 0.281 30 Y C 1.205 176.920 175.900 -0.308 0.000 1.174 30 Y CA -0.205 57.760 58.100 -0.226 0.000 1.295 30 Y CB -1.076 37.108 38.460 -0.460 0.000 1.062 30 Y HN 0.021 nan 8.280 nan 0.000 0.522 31 L N 0.211 121.353 121.223 -0.134 0.000 2.249 31 L HA 0.420 4.759 4.340 -0.001 0.000 0.207 31 L C 1.183 178.168 176.870 0.193 0.000 1.090 31 L CA 0.554 55.455 54.840 0.102 0.000 0.802 31 L CB -0.116 42.001 42.059 0.096 0.000 0.947 31 L HN 0.362 nan 8.230 nan 0.000 0.453 32 A N -1.185 121.773 122.820 0.229 0.000 2.515 32 A HA 0.538 4.858 4.320 -0.001 0.000 0.299 32 A C -1.244 176.519 177.584 0.300 0.000 1.179 32 A CA -0.713 51.438 52.037 0.190 0.000 0.656 32 A CB 0.894 19.869 19.000 -0.042 0.000 1.306 32 A HN -0.085 nan 8.150 nan 0.000 0.459 33 E N 0.426 120.761 120.200 0.225 0.000 2.331 33 E HA 0.276 4.626 4.350 -0.001 0.000 0.272 33 E C -1.821 175.010 176.600 0.385 0.000 1.036 33 E CA -1.736 54.852 56.400 0.314 0.000 0.864 33 E CB 0.484 30.448 29.700 0.439 0.000 1.035 33 E HN 0.230 nan 8.360 nan 0.000 0.408 34 P HA -0.204 nan 4.420 nan 0.000 0.216 34 P C 1.465 179.011 177.300 0.411 0.000 1.154 34 P CA 1.582 64.927 63.100 0.410 0.000 0.865 34 P CB -0.202 31.556 31.700 0.096 0.000 0.789 35 W N 0.403 121.807 121.300 0.174 0.000 2.374 35 W HA -0.104 4.556 4.660 -0.001 0.000 0.288 35 W C 1.474 178.061 176.519 0.114 0.000 1.218 35 W CA 0.950 58.364 57.345 0.116 0.000 1.245 35 W CB -1.654 27.841 29.460 0.059 0.000 1.126 35 W HN 0.100 nan 8.180 nan 0.000 0.545 36 Q N 0.132 119.412 119.800 -0.867 0.000 2.124 36 Q HA -0.174 4.166 4.340 -0.001 0.000 0.202 36 Q C 2.186 177.895 176.000 -0.485 0.000 0.977 36 Q CA 2.065 57.294 55.803 -0.957 0.000 0.850 36 Q CB -0.587 27.607 28.738 -0.907 0.000 0.901 36 Q HN 0.291 nan 8.270 nan 0.000 0.429 37 F N 0.140 119.945 119.950 -0.242 0.000 2.102 37 F HA -0.209 4.318 4.527 -0.001 0.000 0.298 37 F C 2.687 178.406 175.800 -0.136 0.000 1.105 37 F CA 1.117 59.017 58.000 -0.166 0.000 1.239 37 F CB -0.508 38.440 39.000 -0.085 0.000 0.991 37 F HN -0.062 nan 8.300 nan 0.000 0.474 38 S N -0.214 115.560 115.700 0.124 0.000 2.387 38 S HA -0.227 4.243 4.470 -0.001 0.000 0.230 38 S C 2.103 176.709 174.600 0.009 0.000 1.035 38 S CA 1.240 59.481 58.200 0.068 0.000 1.014 38 S CB -0.268 62.997 63.200 0.107 0.000 0.836 38 S HN 0.216 nan 8.310 nan 0.000 0.466 39 M N 0.640 120.213 119.600 -0.045 0.000 2.132 39 M HA 0.054 4.534 4.480 -0.001 0.000 0.263 39 M C 2.024 178.281 176.300 -0.072 0.000 1.065 39 M CA 1.183 56.453 55.300 -0.049 0.000 1.122 39 M CB -1.310 31.226 32.600 -0.106 0.000 1.365 39 M HN 0.311 nan 8.290 nan 0.000 0.411 40 L N -0.330 120.767 121.223 -0.211 0.000 2.191 40 L HA -0.191 4.149 4.340 -0.001 0.000 0.212 40 L C 2.633 179.381 176.870 -0.204 0.000 1.103 40 L CA 1.019 55.640 54.840 -0.366 0.000 0.769 40 L CB -0.837 40.848 42.059 -0.623 0.000 0.908 40 L HN 0.260 nan 8.230 nan 0.000 0.438 41 A N 0.062 122.834 122.820 -0.081 0.000 1.854 41 A HA -0.110 4.210 4.320 -0.001 0.000 0.214 41 A C 2.572 180.190 177.584 0.056 0.000 1.192 41 A CA 1.469 53.503 52.037 -0.005 0.000 0.611 41 A CB -0.718 18.280 19.000 -0.003 0.000 0.832 41 A HN 0.361 nan 8.150 nan 0.000 0.442 42 A N -1.418 121.428 122.820 0.043 0.000 1.917 42 A HA -0.218 4.102 4.320 -0.001 0.000 0.219 42 A C 2.150 179.800 177.584 0.110 0.000 1.182 42 A CA 1.840 53.916 52.037 0.065 0.000 0.633 42 A CB -1.011 18.009 19.000 0.034 0.000 0.819 42 A HN 0.718 nan 8.150 nan 0.000 0.448 43 Y N -0.680 119.594 120.300 -0.043 0.000 2.081 43 Y HA -0.294 4.255 4.550 -0.001 0.000 0.280 43 Y C 2.590 178.444 175.900 -0.076 0.000 1.163 43 Y CA 2.212 60.274 58.100 -0.062 0.000 1.135 43 Y CB -0.150 38.237 38.460 -0.121 0.000 0.970 43 Y HN 0.223 nan 8.280 nan 0.000 0.498 44 M N -0.990 118.725 119.600 0.192 0.000 2.117 44 M HA -0.228 4.251 4.480 -0.001 0.000 0.262 44 M C 2.198 178.494 176.300 -0.007 0.000 1.065 44 M CA 1.467 56.805 55.300 0.064 0.000 1.114 44 M CB -1.518 31.122 32.600 0.066 0.000 1.361 44 M HN 0.457 nan 8.290 nan 0.000 0.408 45 F N 1.252 121.166 119.950 -0.061 0.000 2.126 45 F HA -0.222 4.305 4.527 -0.001 0.000 0.299 45 F C 1.998 177.743 175.800 -0.090 0.000 1.096 45 F CA 1.509 59.470 58.000 -0.066 0.000 1.255 45 F CB -0.296 38.677 39.000 -0.046 0.000 0.997 45 F HN 0.032 nan 8.300 nan 0.000 0.479 46 L N -0.233 120.966 121.223 -0.041 0.000 2.083 46 L HA -0.234 4.105 4.340 -0.001 0.000 0.209 46 L C 2.433 179.152 176.870 -0.251 0.000 1.083 46 L CA 1.095 55.844 54.840 -0.152 0.000 0.752 46 L CB -0.972 41.015 42.059 -0.119 0.000 0.899 46 L HN 0.255 nan 8.230 nan 0.000 0.433 47 L N -0.417 120.619 121.223 -0.312 0.000 2.201 47 L HA -0.186 4.153 4.340 -0.001 0.000 0.212 47 L C 2.431 179.070 176.870 -0.384 0.000 1.105 47 L CA 1.185 55.737 54.840 -0.480 0.000 0.775 47 L CB -0.282 41.186 42.059 -0.986 0.000 0.913 47 L HN 0.260 nan 8.230 nan 0.000 0.440 48 I N -0.805 119.560 120.570 -0.341 0.000 2.400 48 I HA -0.261 3.908 4.170 -0.001 0.000 0.248 48 I C 2.578 178.537 176.117 -0.263 0.000 1.109 48 I CA 0.870 62.042 61.300 -0.212 0.000 1.425 48 I CB -0.055 37.790 38.000 -0.258 0.000 1.094 48 I HN 0.244 nan 8.210 nan 0.000 0.425 49 M N 1.103 120.431 119.600 -0.454 0.000 2.065 49 M HA -0.234 4.245 4.480 -0.001 0.000 0.259 49 M C 2.072 178.281 176.300 -0.152 0.000 1.071 49 M CA 2.169 57.238 55.300 -0.386 0.000 1.109 49 M CB -0.124 32.185 32.600 -0.485 0.000 1.313 49 M HN 0.102 nan 8.290 nan 0.000 0.408 50 L N -0.774 120.374 121.223 -0.125 0.000 2.270 50 L HA 0.100 4.440 4.340 -0.001 0.000 0.210 50 L C 2.561 179.421 176.870 -0.017 0.000 1.104 50 L CA 0.621 55.427 54.840 -0.057 0.000 0.804 50 L CB -1.237 40.790 42.059 -0.054 0.000 0.937 50 L HN 0.553 nan 8.230 nan 0.000 0.450 51 G N 0.415 109.215 108.800 0.001 0.000 2.505 51 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.214 51 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.214 51 G C 1.399 176.344 174.900 0.074 0.000 1.237 51 G CA 0.618 45.756 45.100 0.064 0.000 0.802 51 G HN 0.213 nan 8.290 nan 0.000 0.549 52 F N 3.473 123.361 119.950 -0.104 0.000 2.045 52 F HA -0.155 4.371 4.527 -0.001 0.000 0.297 52 F C 0.416 176.215 175.800 -0.002 0.000 1.114 52 F CA 2.259 60.171 58.000 -0.147 0.000 1.207 52 F CB -1.127 37.686 39.000 -0.311 0.000 0.964 52 F HN 0.160 nan 8.300 nan 0.000 0.486 53 P HA -0.165 nan 4.420 nan 0.000 0.215 53 P C 2.188 179.420 177.300 -0.113 0.000 1.157 53 P CA 2.190 65.140 63.100 -0.250 0.000 0.863 53 P CB -0.300 31.345 31.700 -0.092 0.000 0.787 54 I N -0.455 120.090 120.570 -0.043 0.000 2.493 54 I HA -0.216 3.954 4.170 -0.001 0.000 0.254 54 I C 2.026 178.164 176.117 0.035 0.000 1.160 54 I CA 1.397 62.704 61.300 0.012 0.000 1.445 54 I CB -0.888 37.135 38.000 0.039 0.000 1.086 54 I HN -0.035 nan 8.210 nan 0.000 0.433 55 N N 0.706 119.415 118.700 0.015 0.000 2.148 55 N HA -0.141 4.599 4.740 -0.001 0.000 0.186 55 N C 1.791 177.322 175.510 0.034 0.000 1.031 55 N CA 0.852 53.923 53.050 0.034 0.000 0.848 55 N CB -0.231 38.283 38.487 0.046 0.000 1.005 55 N HN 0.176 nan 8.380 nan 0.000 0.427 56 F N 1.391 121.220 119.950 -0.202 0.000 2.234 56 F HA 0.024 4.550 4.527 -0.001 0.000 0.299 56 F C 1.820 177.548 175.800 -0.121 0.000 1.087 56 F CA 0.671 58.533 58.000 -0.231 0.000 1.340 56 F CB -0.179 38.438 39.000 -0.639 0.000 1.031 56 F HN -0.028 nan 8.300 nan 0.000 0.500 57 L N -0.169 120.921 121.223 -0.222 0.000 2.109 57 L HA -0.126 4.213 4.340 -0.001 0.000 0.207 57 L C 2.258 179.085 176.870 -0.071 0.000 1.086 57 L CA 2.068 56.787 54.840 -0.203 0.000 0.760 57 L CB -0.898 41.107 42.059 -0.090 0.000 0.910 57 L HN 0.102 nan 8.230 nan 0.000 0.437 58 T N -0.542 114.024 114.554 0.019 0.000 2.915 58 T HA -0.143 4.206 4.350 -0.001 0.000 0.269 58 T C 1.741 176.432 174.700 -0.015 0.000 1.071 58 T CA 1.300 63.456 62.100 0.094 0.000 1.132 58 T CB -0.226 68.702 68.868 0.099 0.000 0.878 58 T HN 0.200 nan 8.240 nan 0.000 0.479 59 L N -0.033 121.153 121.223 -0.062 0.000 2.093 59 L HA 0.040 4.380 4.340 -0.001 0.000 0.208 59 L C 2.044 178.847 176.870 -0.111 0.000 1.085 59 L CA 1.517 56.315 54.840 -0.070 0.000 0.755 59 L CB -0.417 41.627 42.059 -0.025 0.000 0.904 59 L HN 0.281 nan 8.230 nan 0.000 0.435 60 Y N -1.985 118.105 120.300 -0.349 0.000 2.397 60 Y HA -0.022 4.528 4.550 -0.001 0.000 0.292 60 Y C 2.167 177.944 175.900 -0.205 0.000 1.115 60 Y CA 1.122 59.022 58.100 -0.335 0.000 1.208 60 Y CB 0.048 38.177 38.460 -0.551 0.000 1.046 60 Y HN -0.060 nan 8.280 nan 0.000 0.552 61 V N -0.238 119.619 119.914 -0.096 0.000 2.261 61 V HA -0.325 3.794 4.120 -0.001 0.000 0.246 61 V C 2.173 178.163 176.094 -0.173 0.000 1.047 61 V CA 2.638 64.830 62.300 -0.181 0.000 1.015 61 V CB -0.946 30.841 31.823 -0.060 0.000 0.642 61 V HN 0.475 nan 8.190 nan 0.000 0.446 62 T N -0.501 114.004 114.554 -0.082 0.000 2.777 62 T HA -0.137 4.212 4.350 -0.001 0.000 0.266 62 T C 1.931 176.582 174.700 -0.081 0.000 1.040 62 T CA 1.449 63.517 62.100 -0.053 0.000 1.141 62 T CB -0.254 68.569 68.868 -0.074 0.000 0.868 62 T HN 0.256 nan 8.240 nan 0.000 0.444 63 V N 1.481 121.313 119.914 -0.137 0.000 2.407 63 V HA -0.217 3.903 4.120 -0.001 0.000 0.248 63 V C 2.620 178.622 176.094 -0.153 0.000 1.055 63 V CA 1.823 64.037 62.300 -0.143 0.000 1.049 63 V CB -0.590 31.138 31.823 -0.157 0.000 0.662 63 V HN 0.494 nan 8.190 nan 0.000 0.455 64 Q N -0.689 118.981 119.800 -0.217 0.000 2.033 64 Q HA -0.082 4.257 4.340 -0.001 0.000 0.196 64 Q C 0.955 176.978 176.000 0.038 0.000 0.970 64 Q CA 0.797 56.520 55.803 -0.133 0.000 0.828 64 Q CB 0.047 28.658 28.738 -0.212 0.000 0.895 64 Q HN 0.690 nan 8.270 nan 0.000 0.440 65 H N 1.146 120.144 119.070 -0.120 0.000 3.157 65 H HA 0.068 4.624 4.556 -0.001 0.000 0.260 65 H C 0.239 175.536 175.328 -0.051 0.000 1.232 65 H CA -0.221 55.788 56.048 -0.065 0.000 1.488 65 H CB 0.686 30.427 29.762 -0.035 0.000 1.548 65 H HN 0.174 nan 8.280 nan 0.000 0.487 66 K N 1.906 122.319 120.400 0.022 0.000 2.486 66 K HA -0.030 4.289 4.320 -0.001 0.000 0.194 66 K C 1.286 177.896 176.600 0.016 0.000 1.033 66 K CA 0.397 56.686 56.287 0.004 0.000 1.004 66 K CB 0.308 32.801 32.500 -0.012 0.000 0.798 66 K HN 0.383 nan 8.250 nan 0.000 0.495 67 K N 0.511 120.927 120.400 0.025 0.000 2.487 67 K HA 0.016 4.336 4.320 -0.001 0.000 0.192 67 K C -0.026 176.610 176.600 0.061 0.000 1.027 67 K CA 0.435 56.742 56.287 0.034 0.000 1.054 67 K CB 0.292 32.802 32.500 0.017 0.000 0.824 67 K HN 0.043 nan 8.250 nan 0.000 0.510 68 L N 1.079 122.341 121.223 0.065 0.000 3.073 68 L HA 0.170 4.510 4.340 -0.001 0.000 0.242 68 L C 0.606 177.484 176.870 0.013 0.000 1.317 68 L CA 0.050 54.928 54.840 0.065 0.000 1.081 68 L CB 0.367 42.479 42.059 0.088 0.000 1.456 68 L HN -0.185 nan 8.230 nan 0.000 0.525 69 R N 0.349 120.874 120.500 0.041 0.000 2.752 69 R HA 0.173 4.513 4.340 -0.001 0.000 0.279 69 R C 0.410 176.879 176.300 0.282 0.000 1.212 69 R CA -0.055 56.090 56.100 0.075 0.000 1.169 69 R CB -0.595 29.784 30.300 0.131 0.000 1.286 69 R HN 0.357 nan 8.270 nan 0.000 0.564 70 T N -2.461 112.219 114.554 0.209 0.000 2.909 70 T HA 0.257 4.606 4.350 -0.001 0.000 0.289 70 T C -1.852 173.035 174.700 0.312 0.000 1.005 70 T CA -1.812 60.416 62.100 0.213 0.000 1.084 70 T CB 1.936 70.885 68.868 0.134 0.000 0.975 70 T HN -0.152 nan 8.240 nan 0.000 0.509 71 P HA -0.037 nan 4.420 nan 0.000 0.221 71 P C 1.439 178.820 177.300 0.136 0.000 1.145 71 P CA 0.220 63.400 63.100 0.133 0.000 0.795 71 P CB 0.002 31.717 31.700 0.025 0.000 0.775 72 L N -0.037 121.257 121.223 0.118 0.000 2.005 72 L HA -0.101 4.239 4.340 -0.001 0.000 0.207 72 L C 1.646 178.557 176.870 0.068 0.000 1.072 72 L CA 2.023 56.915 54.840 0.086 0.000 0.744 72 L CB -1.212 40.908 42.059 0.102 0.000 0.895 72 L HN -0.114 nan 8.230 nan 0.000 0.433 73 N N -2.346 116.417 118.700 0.105 0.000 2.459 73 N HA -0.160 4.580 4.740 -0.001 0.000 0.181 73 N C 1.524 177.030 175.510 -0.006 0.000 1.046 73 N CA 0.702 53.781 53.050 0.048 0.000 0.904 73 N CB -0.125 38.399 38.487 0.061 0.000 0.964 73 N HN 0.317 nan 8.380 nan 0.000 0.444 74 Y N 1.405 121.703 120.300 -0.004 0.000 2.145 74 Y HA -0.133 4.417 4.550 -0.001 0.000 0.286 74 Y C 2.209 178.106 175.900 -0.004 0.000 1.145 74 Y CA 1.041 59.146 58.100 0.008 0.000 1.148 74 Y CB 0.025 38.502 38.460 0.029 0.000 0.981 74 Y HN 0.068 nan 8.280 nan 0.000 0.507 75 I N -0.833 119.820 120.570 0.138 0.000 2.252 75 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 75 I C 1.620 177.699 176.117 -0.063 0.000 1.102 75 I CA 1.365 62.693 61.300 0.046 0.000 1.385 75 I CB -1.039 36.969 38.000 0.015 0.000 1.064 75 I HN 0.205 nan 8.210 nan 0.000 0.414 76 L N -0.107 121.010 121.223 -0.176 0.000 2.627 76 L HA -0.018 4.322 4.340 -0.001 0.000 0.233 76 L C 1.726 178.458 176.870 -0.229 0.000 1.144 76 L CA 0.523 55.157 54.840 -0.343 0.000 0.892 76 L CB -0.329 41.210 42.059 -0.867 0.000 1.039 76 L HN 0.136 nan 8.230 nan 0.000 0.442 77 L N -1.199 119.951 121.223 -0.121 0.000 2.590 77 L HA 0.179 4.518 4.340 -0.001 0.000 0.227 77 L C 1.822 178.696 176.870 0.007 0.000 1.099 77 L CA 0.726 55.522 54.840 -0.074 0.000 0.872 77 L CB -0.274 41.716 42.059 -0.114 0.000 1.088 77 L HN 0.183 nan 8.230 nan 0.000 0.479 78 N N -0.731 117.988 118.700 0.031 0.000 2.333 78 N HA -0.050 4.690 4.740 -0.001 0.000 0.178 78 N C 1.640 177.163 175.510 0.022 0.000 1.018 78 N CA 1.303 54.411 53.050 0.097 0.000 0.882 78 N CB 0.029 38.592 38.487 0.126 0.000 0.984 78 N HN 0.372 nan 8.380 nan 0.000 0.434 79 L N -0.223 120.974 121.223 -0.044 0.000 2.095 79 L HA 0.086 4.425 4.340 -0.001 0.000 0.204 79 L C 2.409 179.253 176.870 -0.042 0.000 1.080 79 L CA 0.996 55.790 54.840 -0.077 0.000 0.759 79 L CB -0.647 41.345 42.059 -0.112 0.000 0.914 79 L HN 0.110 nan 8.230 nan 0.000 0.439 80 A N 0.065 122.869 122.820 -0.026 0.000 1.908 80 A HA -0.172 4.147 4.320 -0.001 0.000 0.218 80 A C 2.388 180.011 177.584 0.064 0.000 1.181 80 A CA 1.888 53.932 52.037 0.012 0.000 0.627 80 A CB -0.886 18.119 19.000 0.009 0.000 0.818 80 A HN 0.176 nan 8.150 nan 0.000 0.445 81 V N -0.297 119.678 119.914 0.102 0.000 2.255 81 V HA -0.288 3.831 4.120 -0.001 0.000 0.247 81 V C 3.051 179.298 176.094 0.255 0.000 1.051 81 V CA 2.209 64.632 62.300 0.205 0.000 1.018 81 V CB -1.129 30.871 31.823 0.295 0.000 0.641 81 V HN 0.633 nan 8.190 nan 0.000 0.445 82 A N -0.701 122.195 122.820 0.126 0.000 2.015 82 A HA -0.203 4.117 4.320 -0.001 0.000 0.219 82 A C 1.908 179.507 177.584 0.025 0.000 1.163 82 A CA 1.728 53.785 52.037 0.033 0.000 0.646 82 A CB -0.524 18.347 19.000 -0.215 0.000 0.806 82 A HN 0.563 nan 8.150 nan 0.000 0.448 83 D N 0.193 120.591 120.400 -0.002 0.000 2.144 83 D HA -0.089 4.550 4.640 -0.001 0.000 0.200 83 D C 1.831 178.099 176.300 -0.053 0.000 0.978 83 D CA 0.899 54.870 54.000 -0.049 0.000 0.833 83 D CB -0.287 40.495 40.800 -0.030 0.000 0.961 83 D HN 0.460 nan 8.370 nan 0.000 0.470 84 L N -0.495 120.736 121.223 0.013 0.000 2.201 84 L HA -0.108 4.231 4.340 -0.001 0.000 0.212 84 L C 2.107 178.887 176.870 -0.151 0.000 1.105 84 L CA 0.520 55.348 54.840 -0.020 0.000 0.775 84 L CB -0.315 41.783 42.059 0.065 0.000 0.913 84 L HN -0.034 nan 8.230 nan 0.000 0.440 85 F N -0.683 119.181 119.950 -0.143 0.000 2.186 85 F HA -0.154 4.372 4.527 -0.001 0.000 0.299 85 F C 2.478 178.027 175.800 -0.418 0.000 1.090 85 F CA 1.191 59.000 58.000 -0.319 0.000 1.307 85 F CB -0.306 38.471 39.000 -0.371 0.000 1.019 85 F HN -0.017 nan 8.300 nan 0.000 0.489 86 M N -0.983 118.471 119.600 -0.242 0.000 2.492 86 M HA -0.112 4.368 4.480 -0.001 0.000 0.262 86 M C 1.821 177.633 176.300 -0.813 0.000 1.090 86 M CA 0.639 55.618 55.300 -0.535 0.000 1.110 86 M CB -0.093 32.117 32.600 -0.649 0.000 1.407 86 M HN 0.014 nan 8.290 nan 0.000 0.470 87 V N -0.541 119.083 119.914 -0.483 0.000 2.283 87 V HA -0.176 3.944 4.120 -0.001 0.000 0.239 87 V C 1.828 177.772 176.094 -0.250 0.000 1.035 87 V CA 1.735 63.865 62.300 -0.283 0.000 1.018 87 V CB -0.639 31.020 31.823 -0.274 0.000 0.658 87 V HN 0.309 nan 8.190 nan 0.000 0.459 88 F N 0.717 120.539 119.950 -0.214 0.000 2.365 88 F HA 0.028 4.555 4.527 -0.001 0.000 0.300 88 F C 2.074 177.769 175.800 -0.174 0.000 1.090 88 F CA 1.033 58.901 58.000 -0.221 0.000 1.408 88 F CB -0.310 38.514 39.000 -0.295 0.000 1.060 88 F HN 0.270 nan 8.300 nan 0.000 0.534 89 G N -0.745 108.015 108.800 -0.067 0.000 2.728 89 G HA2 0.092 4.052 3.960 -0.001 0.000 0.223 89 G HA3 0.092 4.052 3.960 -0.001 0.000 0.223 89 G C 1.853 176.770 174.900 0.029 0.000 1.379 89 G CA 0.502 45.575 45.100 -0.045 0.000 0.870 89 G HN 0.299 nan 8.290 nan 0.000 0.591 90 G N 0.120 108.888 108.800 -0.055 0.000 2.422 90 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.218 90 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.218 90 G C 1.578 176.518 174.900 0.068 0.000 1.146 90 G CA 0.845 45.920 45.100 -0.041 0.000 0.769 90 G HN 0.252 nan 8.290 nan 0.000 0.547 91 F N 1.685 121.631 119.950 -0.006 0.000 2.179 91 F HA 0.047 4.574 4.527 -0.001 0.000 0.292 91 F C 3.117 178.921 175.800 0.007 0.000 1.089 91 F CA 1.174 59.175 58.000 0.003 0.000 1.295 91 F CB -1.253 37.726 39.000 -0.035 0.000 1.041 91 F HN 0.204 nan 8.300 nan 0.000 0.487 92 T N -2.358 112.302 114.554 0.177 0.000 2.652 92 T HA -0.223 4.126 4.350 -0.001 0.000 0.267 92 T C 1.956 176.695 174.700 0.066 0.000 1.039 92 T CA 2.142 64.314 62.100 0.119 0.000 1.153 92 T CB -1.316 67.619 68.868 0.112 0.000 0.863 92 T HN 0.177 nan 8.240 nan 0.000 0.428 93 T N 1.415 115.943 114.554 -0.044 0.000 2.592 93 T HA -0.205 4.144 4.350 -0.001 0.000 0.267 93 T C 2.171 176.757 174.700 -0.190 0.000 1.060 93 T CA 2.263 64.198 62.100 -0.275 0.000 1.167 93 T CB -1.236 67.507 68.868 -0.209 0.000 0.863 93 T HN 0.612 nan 8.240 nan 0.000 0.431 94 T N 1.080 115.626 114.554 -0.014 0.000 2.904 94 T HA 0.019 4.368 4.350 -0.001 0.000 0.267 94 T C 1.914 176.670 174.700 0.094 0.000 1.059 94 T CA 0.738 62.860 62.100 0.037 0.000 1.137 94 T CB -0.441 68.562 68.868 0.225 0.000 0.879 94 T HN 0.192 nan 8.240 nan 0.000 0.467 95 L N 0.488 121.790 121.223 0.132 0.000 1.971 95 L HA -0.086 4.253 4.340 -0.001 0.000 0.215 95 L C 2.000 178.946 176.870 0.126 0.000 1.072 95 L CA 2.155 57.070 54.840 0.124 0.000 0.758 95 L CB -1.208 40.930 42.059 0.131 0.000 0.889 95 L HN 0.427 nan 8.230 nan 0.000 0.433 96 Y N 0.185 120.511 120.300 0.043 0.000 2.096 96 Y HA -0.416 4.134 4.550 -0.001 0.000 0.278 96 Y C 2.470 178.421 175.900 0.086 0.000 1.192 96 Y CA 2.790 60.949 58.100 0.099 0.000 1.143 96 Y CB -0.469 38.095 38.460 0.175 0.000 0.963 96 Y HN 0.393 nan 8.280 nan 0.000 0.505 97 T N -1.720 112.958 114.554 0.207 0.000 2.708 97 T HA -0.245 4.104 4.350 -0.001 0.000 0.266 97 T C 2.048 176.819 174.700 0.117 0.000 1.037 97 T CA 1.420 63.554 62.100 0.058 0.000 1.146 97 T CB -0.779 67.911 68.868 -0.297 0.000 0.865 97 T HN 0.337 nan 8.240 nan 0.000 0.435 98 S N 0.769 116.526 115.700 0.094 0.000 2.400 98 S HA -0.041 4.429 4.470 -0.001 0.000 0.232 98 S C 1.961 176.607 174.600 0.077 0.000 1.025 98 S CA 0.871 59.135 58.200 0.107 0.000 0.993 98 S CB -0.560 62.655 63.200 0.025 0.000 0.808 98 S HN 0.416 nan 8.310 nan 0.000 0.478 99 L N -0.339 120.889 121.223 0.008 0.000 2.044 99 L HA -0.011 4.329 4.340 -0.001 0.000 0.205 99 L C 2.351 179.135 176.870 -0.143 0.000 1.075 99 L CA 1.571 56.345 54.840 -0.109 0.000 0.747 99 L CB -0.563 41.345 42.059 -0.251 0.000 0.903 99 L HN 0.373 nan 8.230 nan 0.000 0.435 100 H N -0.777 118.333 119.070 0.067 0.000 2.415 100 H HA 0.131 4.687 4.556 -0.001 0.000 0.297 100 H C 1.352 176.624 175.328 -0.092 0.000 1.048 100 H CA 0.800 56.903 56.048 0.092 0.000 1.365 100 H CB 0.183 30.158 29.762 0.355 0.000 1.421 100 H HN 0.379 nan 8.280 nan 0.000 0.533 101 G N -0.327 108.480 108.800 0.011 0.000 2.215 101 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.198 101 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.198 101 G C -0.396 174.449 174.900 -0.092 0.000 1.047 101 G CA 0.015 44.874 45.100 -0.402 0.000 0.747 101 G HN 0.690 nan 8.290 nan 0.000 0.495 102 Y N -3.875 116.370 120.300 -0.091 0.000 2.522 102 Y HA 0.575 5.124 4.550 -0.001 0.000 0.326 102 Y C -0.734 175.182 175.900 0.027 0.000 1.198 102 Y CA -2.404 55.690 58.100 -0.010 0.000 1.112 102 Y CB 0.537 38.979 38.460 -0.030 0.000 1.342 102 Y HN 0.062 nan 8.280 nan 0.000 0.460 103 F N 4.149 124.032 119.950 -0.111 0.000 2.502 103 F HA 0.172 4.698 4.527 -0.001 0.000 0.361 103 F C 1.338 176.800 175.800 -0.564 0.000 1.157 103 F CA 0.510 58.333 58.000 -0.296 0.000 1.096 103 F CB 1.400 40.182 39.000 -0.363 0.000 1.141 103 F HN 0.583 nan 8.300 nan 0.000 0.579 104 V N 3.497 123.123 119.914 -0.481 0.000 2.825 104 V HA -0.110 4.010 4.120 -0.001 0.000 0.246 104 V C 1.876 177.775 176.094 -0.324 0.000 1.068 104 V CA 1.069 63.017 62.300 -0.586 0.000 1.088 104 V CB -0.815 30.593 31.823 -0.691 0.000 0.733 104 V HN 0.580 nan 8.190 nan 0.000 0.468 105 F N 2.682 122.436 119.950 -0.327 0.000 2.373 105 F HA 0.395 4.922 4.527 -0.001 0.000 0.300 105 F C 1.759 177.485 175.800 -0.122 0.000 1.080 105 F CA 1.465 59.353 58.000 -0.186 0.000 1.417 105 F CB -0.687 38.264 39.000 -0.082 0.000 1.070 105 F HN 0.639 nan 8.300 nan 0.000 0.546 106 G N -0.601 108.163 108.800 -0.060 0.000 2.582 106 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.222 106 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.222 106 G C -2.150 172.619 174.900 -0.218 0.000 1.311 106 G CA -0.464 44.525 45.100 -0.185 0.000 0.915 106 G HN -0.053 nan 8.290 nan 0.000 0.528 107 P HA 0.005 nan 4.420 nan 0.000 0.215 107 P C 1.973 179.345 177.300 0.121 0.000 1.157 107 P CA 2.768 66.052 63.100 0.307 0.000 0.859 107 P CB -0.198 31.742 31.700 0.401 0.000 0.786 108 T N -1.123 113.493 114.554 0.104 0.000 2.803 108 T HA -0.104 4.246 4.350 -0.001 0.000 0.269 108 T C 1.949 176.698 174.700 0.082 0.000 1.052 108 T CA 1.929 64.076 62.100 0.078 0.000 1.136 108 T CB -1.232 67.678 68.868 0.070 0.000 0.864 108 T HN 0.131 nan 8.240 nan 0.000 0.467 109 G N -0.350 108.520 108.800 0.118 0.000 2.402 109 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.216 109 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.216 109 G C 2.021 176.994 174.900 0.122 0.000 1.162 109 G CA 0.974 46.200 45.100 0.209 0.000 0.777 109 G HN 0.619 nan 8.290 nan 0.000 0.539 110 c N 0.924 119.450 118.600 -0.124 0.000 2.422 110 c HA 0.017 4.586 4.570 -0.001 0.000 0.279 110 c C 2.457 176.496 174.090 -0.085 0.000 1.305 110 c CA 1.021 57.150 56.329 -0.332 0.000 1.757 110 c CB -1.121 41.096 42.510 -0.488 0.000 1.962 110 c HN 0.407 nan 8.230 nan 0.000 0.499 111 N N 0.442 119.142 118.700 -0.001 0.000 2.515 111 N HA 0.047 4.787 4.740 -0.001 0.000 0.185 111 N C 1.488 176.952 175.510 -0.078 0.000 1.109 111 N CA 0.656 53.730 53.050 0.042 0.000 0.903 111 N CB -0.076 38.469 38.487 0.097 0.000 0.969 111 N HN 0.572 nan 8.380 nan 0.000 0.450 112 L N 0.559 121.734 121.223 -0.080 0.000 2.130 112 L HA 0.021 4.360 4.340 -0.001 0.000 0.200 112 L C 2.462 179.234 176.870 -0.164 0.000 1.075 112 L CA 0.629 55.386 54.840 -0.138 0.000 0.768 112 L CB -0.217 41.845 42.059 0.005 0.000 0.933 112 L HN 0.080 nan 8.230 nan 0.000 0.451 113 E N 0.280 120.458 120.200 -0.037 0.000 2.058 113 E HA -0.221 4.128 4.350 -0.001 0.000 0.194 113 E C 2.035 178.540 176.600 -0.158 0.000 0.997 113 E CA 1.459 57.868 56.400 0.016 0.000 0.801 113 E CB -0.170 29.590 29.700 0.099 0.000 0.746 113 E HN 0.470 nan 8.360 nan 0.000 0.450 114 G N 0.656 109.189 108.800 -0.445 0.000 2.459 114 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.217 114 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.217 114 G C 1.369 175.683 174.900 -0.976 0.000 1.183 114 G CA 0.786 45.288 45.100 -0.997 0.000 0.776 114 G HN 0.411 nan 8.290 nan 0.000 0.552 115 F N 0.976 120.327 119.950 -0.999 0.000 2.154 115 F HA -0.029 4.497 4.527 -0.001 0.000 0.301 115 F C 2.226 177.892 175.800 -0.223 0.000 1.087 115 F CA 1.325 59.102 58.000 -0.373 0.000 1.274 115 F CB -0.326 38.454 39.000 -0.366 0.000 1.009 115 F HN 0.183 nan 8.300 nan 0.000 0.485 116 F N -0.318 119.444 119.950 -0.314 0.000 2.179 116 F HA 0.035 4.562 4.527 -0.001 0.000 0.292 116 F C 2.599 178.222 175.800 -0.296 0.000 1.089 116 F CA 0.504 58.291 58.000 -0.355 0.000 1.295 116 F CB -0.891 38.025 39.000 -0.139 0.000 1.041 116 F HN -0.002 nan 8.300 nan 0.000 0.487 117 A N -0.229 122.573 122.820 -0.030 0.000 2.015 117 A HA -0.130 4.189 4.320 -0.001 0.000 0.219 117 A C 2.014 179.560 177.584 -0.063 0.000 1.163 117 A CA 2.034 54.035 52.037 -0.060 0.000 0.646 117 A CB -1.112 17.865 19.000 -0.039 0.000 0.806 117 A HN 0.336 nan 8.150 nan 0.000 0.448 118 T N -0.003 114.512 114.554 -0.066 0.000 2.978 118 T HA 0.025 4.375 4.350 -0.001 0.000 0.262 118 T C 1.756 176.363 174.700 -0.155 0.000 1.063 118 T CA 0.653 62.725 62.100 -0.046 0.000 1.140 118 T CB -0.131 68.810 68.868 0.121 0.000 0.886 118 T HN 0.210 nan 8.240 nan 0.000 0.470 119 L N 1.731 122.821 121.223 -0.221 0.000 2.017 119 L HA 0.041 4.380 4.340 -0.001 0.000 0.208 119 L C 2.707 179.384 176.870 -0.321 0.000 1.073 119 L CA 2.033 56.682 54.840 -0.318 0.000 0.745 119 L CB -1.587 40.193 42.059 -0.466 0.000 0.894 119 L HN 0.366 nan 8.230 nan 0.000 0.432 120 G N -1.193 107.446 108.800 -0.268 0.000 2.422 120 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.218 120 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.218 120 G C 1.522 176.275 174.900 -0.244 0.000 1.146 120 G CA 0.671 45.624 45.100 -0.246 0.000 0.769 120 G HN 0.531 nan 8.290 nan 0.000 0.547 121 G N 0.157 108.794 108.800 -0.271 0.000 2.422 121 G HA2 -0.005 3.954 3.960 -0.001 0.000 0.218 121 G HA3 -0.005 3.954 3.960 -0.001 0.000 0.218 121 G C 1.560 176.182 174.900 -0.462 0.000 1.140 121 G CA 0.845 45.677 45.100 -0.446 0.000 0.775 121 G HN 0.399 nan 8.290 nan 0.000 0.545 122 E N -0.254 119.711 120.200 -0.392 0.000 2.473 122 E HA 0.230 4.580 4.350 -0.001 0.000 0.204 122 E C 2.324 178.744 176.600 -0.300 0.000 0.994 122 E CA -0.323 55.815 56.400 -0.436 0.000 0.945 122 E CB 0.347 29.802 29.700 -0.408 0.000 0.990 122 E HN 0.428 nan 8.360 nan 0.000 0.493 123 I N 1.289 121.698 120.570 -0.268 0.000 2.361 123 I HA -0.231 3.939 4.170 -0.001 0.000 0.251 123 I C 2.277 178.248 176.117 -0.243 0.000 1.133 123 I CA 1.009 62.143 61.300 -0.276 0.000 1.413 123 I CB -0.128 37.574 38.000 -0.496 0.000 1.073 123 I HN 0.004 nan 8.210 nan 0.000 0.424 124 A N 0.568 123.229 122.820 -0.267 0.000 1.898 124 A HA -0.213 4.107 4.320 -0.001 0.000 0.216 124 A C 2.201 179.589 177.584 -0.328 0.000 1.181 124 A CA 1.345 53.238 52.037 -0.239 0.000 0.620 124 A CB -0.705 18.196 19.000 -0.166 0.000 0.819 124 A HN 0.366 nan 8.150 nan 0.000 0.442 125 L N -1.441 119.506 121.223 -0.460 0.000 2.056 125 L HA -0.038 4.302 4.340 -0.001 0.000 0.207 125 L C 2.119 178.698 176.870 -0.485 0.000 1.078 125 L CA 1.639 56.097 54.840 -0.637 0.000 0.749 125 L CB -0.768 40.789 42.059 -0.836 0.000 0.901 125 L HN 0.599 nan 8.230 nan 0.000 0.433 126 W N -0.965 120.160 121.300 -0.292 0.000 2.465 126 W HA -0.093 4.567 4.660 -0.001 0.000 0.268 126 W C 2.465 178.884 176.519 -0.168 0.000 1.242 126 W CA 0.623 57.805 57.345 -0.273 0.000 1.248 126 W CB -0.161 29.043 29.460 -0.426 0.000 1.118 126 W HN 0.082 nan 8.180 nan 0.000 0.587 127 S N 0.358 116.072 115.700 0.023 0.000 2.446 127 S HA -0.029 4.441 4.470 -0.001 0.000 0.225 127 S C 1.659 176.256 174.600 -0.006 0.000 1.016 127 S CA 0.534 58.748 58.200 0.023 0.000 0.943 127 S CB -0.301 62.872 63.200 -0.045 0.000 0.786 127 S HN 0.193 nan 8.310 nan 0.000 0.508 128 L N 1.325 122.484 121.223 -0.106 0.000 2.275 128 L HA -0.010 4.330 4.340 -0.001 0.000 0.215 128 L C 1.808 178.644 176.870 -0.056 0.000 1.119 128 L CA 0.588 55.343 54.840 -0.141 0.000 0.790 128 L CB -0.345 41.526 42.059 -0.313 0.000 0.919 128 L HN 0.205 nan 8.230 nan 0.000 0.443 129 V N -1.379 118.557 119.914 0.037 0.000 3.041 129 V HA -0.129 3.990 4.120 -0.001 0.000 0.260 129 V C 2.098 178.280 176.094 0.146 0.000 1.105 129 V CA 0.805 63.182 62.300 0.128 0.000 1.125 129 V CB 0.250 32.258 31.823 0.308 0.000 0.730 129 V HN 0.221 nan 8.190 nan 0.000 0.479 130 V N -0.633 119.373 119.914 0.153 0.000 2.599 130 V HA -0.026 4.094 4.120 -0.001 0.000 0.245 130 V C 2.139 178.274 176.094 0.068 0.000 1.046 130 V CA 1.083 63.452 62.300 0.115 0.000 1.065 130 V CB -0.200 31.712 31.823 0.148 0.000 0.703 130 V HN 0.398 nan 8.190 nan 0.000 0.464 131 L N 0.524 121.771 121.223 0.039 0.000 2.093 131 L HA -0.066 4.273 4.340 -0.001 0.000 0.208 131 L C 2.676 179.563 176.870 0.027 0.000 1.085 131 L CA 1.543 56.394 54.840 0.017 0.000 0.755 131 L CB -0.654 41.392 42.059 -0.022 0.000 0.904 131 L HN 0.344 nan 8.230 nan 0.000 0.435 132 A N -0.327 122.504 122.820 0.019 0.000 2.014 132 A HA -0.093 4.226 4.320 -0.001 0.000 0.218 132 A C 2.066 179.700 177.584 0.083 0.000 1.163 132 A CA 1.136 53.193 52.037 0.033 0.000 0.652 132 A CB -0.272 18.725 19.000 -0.004 0.000 0.808 132 A HN 0.303 nan 8.150 nan 0.000 0.449 133 I N -0.793 119.834 120.570 0.095 0.000 3.265 133 I HA -0.026 4.144 4.170 -0.001 0.000 0.282 133 I C 2.182 178.382 176.117 0.137 0.000 1.207 133 I CA 0.838 62.230 61.300 0.154 0.000 1.449 133 I CB -1.047 37.020 38.000 0.112 0.000 1.121 133 I HN 0.517 nan 8.210 nan 0.000 0.442 134 E N 1.560 121.813 120.200 0.088 0.000 2.110 134 E HA -0.268 4.081 4.350 -0.001 0.000 0.193 134 E C 2.227 178.865 176.600 0.064 0.000 0.988 134 E CA 1.288 57.725 56.400 0.063 0.000 0.804 134 E CB 0.159 29.889 29.700 0.048 0.000 0.745 134 E HN 0.204 nan 8.360 nan 0.000 0.458 135 R N -0.742 119.808 120.500 0.083 0.000 2.119 135 R HA -0.126 4.214 4.340 -0.001 0.000 0.222 135 R C 2.176 178.550 176.300 0.123 0.000 1.088 135 R CA 1.032 57.182 56.100 0.082 0.000 0.984 135 R CB -0.433 29.911 30.300 0.074 0.000 0.884 135 R HN 0.246 nan 8.270 nan 0.000 0.447 136 Y N -0.419 119.889 120.300 0.013 0.000 2.263 136 Y HA -0.046 4.504 4.550 -0.001 0.000 0.292 136 Y C 1.397 177.304 175.900 0.012 0.000 1.130 136 Y CA 1.135 59.244 58.100 0.016 0.000 1.179 136 Y CB 0.073 38.551 38.460 0.031 0.000 0.998 136 Y HN -0.134 nan 8.280 nan 0.000 0.532 137 V N 0.436 120.281 119.914 -0.115 0.000 3.623 137 V HA -0.055 4.065 4.120 -0.001 0.000 0.271 137 V C 1.523 177.537 176.094 -0.134 0.000 1.248 137 V CA 1.074 63.246 62.300 -0.213 0.000 1.156 137 V CB -0.297 31.467 31.823 -0.099 0.000 0.870 137 V HN 0.430 nan 8.190 nan 0.000 0.453 138 V N -4.720 115.146 119.914 -0.079 0.000 3.477 138 V HA 0.306 4.426 4.120 -0.001 0.000 0.297 138 V C 1.344 177.413 176.094 -0.043 0.000 1.433 138 V CA 0.363 62.631 62.300 -0.054 0.000 1.052 138 V CB 0.492 32.298 31.823 -0.027 0.000 0.895 138 V HN 0.176 nan 8.190 nan 0.000 0.438 139 V N -0.907 118.979 119.914 -0.045 0.000 2.806 139 V HA 0.135 4.255 4.120 -0.001 0.000 0.239 139 V C 1.426 177.489 176.094 -0.051 0.000 1.113 139 V CA 1.228 63.515 62.300 -0.021 0.000 1.137 139 V CB 0.451 32.288 31.823 0.022 0.000 0.865 139 V HN 0.571 nan 8.190 nan 0.000 0.482 140 C N 1.925 121.149 119.300 -0.127 0.000 2.361 140 C HA 0.315 4.775 4.460 -0.001 0.000 0.336 140 C C 0.860 175.686 174.990 -0.274 0.000 1.406 140 C CA -1.040 57.862 59.018 -0.193 0.000 1.763 140 C CB -1.786 25.822 27.740 -0.219 0.000 2.761 140 C HN 0.348 nan 8.230 nan 0.000 0.566 141 K N 2.635 122.928 120.400 -0.178 0.000 2.351 141 K HA 0.092 4.412 4.320 -0.001 0.000 0.287 141 K C -1.268 175.256 176.600 -0.128 0.000 1.068 141 K CA -0.455 55.739 56.287 -0.155 0.000 0.998 141 K CB 0.707 33.148 32.500 -0.099 0.000 0.968 141 K HN 0.270 nan 8.250 nan 0.000 0.464 142 P HA 0.002 nan 4.420 nan 0.000 0.245 142 P C -0.470 176.792 177.300 -0.064 0.000 1.206 142 P CA 0.529 63.575 63.100 -0.091 0.000 0.781 142 P CB 0.241 31.888 31.700 -0.089 0.000 0.994 143 M N -1.021 118.541 119.600 -0.063 0.000 2.067 143 M HA 0.482 4.961 4.480 -0.001 0.000 0.286 143 M C -0.278 175.996 176.300 -0.044 0.000 0.922 143 M CA -0.775 54.498 55.300 -0.045 0.000 0.937 143 M CB 1.994 34.572 32.600 -0.037 0.000 1.550 143 M HN -0.301 nan 8.290 nan 0.000 0.433 151 N N 0.420 119.139 118.700 0.032 0.000 2.381 151 N HA -0.124 4.616 4.740 -0.001 0.000 0.182 151 N C 1.265 176.816 175.510 0.068 0.000 1.025 151 N CA 0.967 54.060 53.050 0.071 0.000 0.888 151 N CB 0.155 38.709 38.487 0.112 0.000 0.965 151 N HN 0.153 nan 8.380 nan 0.000 0.438 152 H N -0.768 118.237 119.070 -0.107 0.000 2.553 152 H HA 0.294 4.850 4.556 -0.001 0.000 0.276 152 H C 1.584 176.842 175.328 -0.118 0.000 0.979 152 H CA 0.799 56.789 56.048 -0.095 0.000 1.268 152 H CB 0.143 29.856 29.762 -0.082 0.000 1.450 152 H HN 0.249 nan 8.280 nan 0.000 0.527 153 A N 0.121 122.886 122.820 -0.091 0.000 2.147 153 A HA 0.163 4.483 4.320 -0.001 0.000 0.211 153 A C 1.841 179.276 177.584 -0.247 0.000 1.160 153 A CA 0.393 52.282 52.037 -0.246 0.000 0.781 153 A CB -0.191 18.473 19.000 -0.560 0.000 0.842 153 A HN 0.292 nan 8.150 nan 0.000 0.475 154 I N -1.116 119.346 120.570 -0.180 0.000 2.927 154 I HA -0.031 4.139 4.170 -0.001 0.000 0.268 154 I C 1.632 177.767 176.117 0.030 0.000 1.153 154 I CA 0.495 61.784 61.300 -0.018 0.000 1.459 154 I CB -0.036 37.967 38.000 0.005 0.000 1.149 154 I HN 0.153 nan 8.210 nan 0.000 0.443 155 M N 0.408 120.006 119.600 -0.002 0.000 2.556 155 M HA 0.182 4.661 4.480 -0.001 0.000 0.245 155 M C 1.980 178.304 176.300 0.040 0.000 1.128 155 M CA 0.553 55.858 55.300 0.007 0.000 1.069 155 M CB -1.182 31.388 32.600 -0.050 0.000 1.469 155 M HN 0.186 nan 8.290 nan 0.000 0.494 156 G N -0.479 108.352 108.800 0.053 0.000 2.492 156 G HA2 0.060 4.020 3.960 -0.001 0.000 0.214 156 G HA3 0.060 4.020 3.960 -0.001 0.000 0.214 156 G C 1.605 176.643 174.900 0.230 0.000 1.147 156 G CA 0.142 45.311 45.100 0.115 0.000 0.809 156 G HN 0.275 nan 8.290 nan 0.000 0.533 157 V N 1.430 121.457 119.914 0.189 0.000 2.379 157 V HA -0.016 4.104 4.120 -0.001 0.000 0.245 157 V C 3.217 179.495 176.094 0.308 0.000 1.044 157 V CA 1.956 64.402 62.300 0.243 0.000 1.036 157 V CB -0.322 31.654 31.823 0.255 0.000 0.664 157 V HN 0.403 nan 8.190 nan 0.000 0.453 158 A N -0.753 122.208 122.820 0.234 0.000 2.121 158 A HA -0.189 4.131 4.320 -0.001 0.000 0.218 158 A C 2.004 179.713 177.584 0.209 0.000 1.154 158 A CA 1.468 53.624 52.037 0.198 0.000 0.679 158 A CB -0.687 18.357 19.000 0.073 0.000 0.795 158 A HN 0.612 nan 8.150 nan 0.000 0.458 159 F N 1.920 121.906 119.950 0.060 0.000 2.293 159 F HA -0.151 4.376 4.527 -0.001 0.000 0.300 159 F C 2.423 178.205 175.800 -0.030 0.000 1.086 159 F CA 2.177 60.171 58.000 -0.010 0.000 1.375 159 F CB -0.585 38.396 39.000 -0.032 0.000 1.045 159 F HN 0.288 nan 8.300 nan 0.000 0.516 160 T N -2.753 111.685 114.554 -0.193 0.000 2.851 160 T HA -0.178 4.172 4.350 -0.001 0.000 0.262 160 T C 1.786 176.359 174.700 -0.212 0.000 1.043 160 T CA 1.110 63.038 62.100 -0.287 0.000 1.140 160 T CB -1.166 67.666 68.868 -0.059 0.000 0.872 160 T HN 0.450 nan 8.240 nan 0.000 0.446 161 W N 1.362 122.569 121.300 -0.155 0.000 2.354 161 W HA 0.045 4.705 4.660 -0.001 0.000 0.315 161 W C 2.655 179.079 176.519 -0.159 0.000 1.206 161 W CA 0.707 57.979 57.345 -0.121 0.000 1.290 161 W CB -0.883 28.535 29.460 -0.069 0.000 1.152 161 W HN 0.051 nan 8.180 nan 0.000 0.489 162 V N 0.403 120.363 119.914 0.077 0.000 2.913 162 V HA -0.262 3.858 4.120 -0.001 0.000 0.260 162 V C 1.909 177.898 176.094 -0.175 0.000 1.098 162 V CA 1.174 63.465 62.300 -0.015 0.000 1.121 162 V CB -0.539 31.287 31.823 0.005 0.000 0.714 162 V HN 0.203 nan 8.190 nan 0.000 0.487 163 M N -1.117 118.209 119.600 -0.456 0.000 2.567 163 M HA 0.230 4.709 4.480 -0.001 0.000 0.261 163 M C 2.218 178.254 176.300 -0.439 0.000 1.180 163 M CA 1.223 56.075 55.300 -0.746 0.000 1.143 163 M CB -0.484 31.038 32.600 -1.797 0.000 1.319 163 M HN 0.350 nan 8.290 nan 0.000 0.490 164 A N 0.393 123.087 122.820 -0.210 0.000 1.968 164 A HA -0.080 4.240 4.320 -0.001 0.000 0.217 164 A C 2.016 179.591 177.584 -0.016 0.000 1.169 164 A CA 0.870 52.935 52.037 0.047 0.000 0.638 164 A CB -0.584 18.387 19.000 -0.049 0.000 0.812 164 A HN 0.343 nan 8.150 nan 0.000 0.446 165 L N -0.029 121.198 121.223 0.006 0.000 2.012 165 L HA -0.119 4.221 4.340 -0.001 0.000 0.210 165 L C 2.658 179.607 176.870 0.130 0.000 1.073 165 L CA 2.306 57.203 54.840 0.094 0.000 0.748 165 L CB -1.403 40.736 42.059 0.134 0.000 0.891 165 L HN 0.411 nan 8.230 nan 0.000 0.431 166 A N -2.163 120.725 122.820 0.114 0.000 2.216 166 A HA -0.208 4.112 4.320 -0.001 0.000 0.214 166 A C 2.468 180.233 177.584 0.302 0.000 1.160 166 A CA 1.274 53.435 52.037 0.207 0.000 0.725 166 A CB -1.026 18.103 19.000 0.214 0.000 0.784 166 A HN 0.614 nan 8.150 nan 0.000 0.472 167 C N -2.099 117.261 119.300 0.101 0.000 2.518 167 C HA 0.485 4.944 4.460 -0.001 0.000 0.283 167 C C 2.870 177.962 174.990 0.170 0.000 1.351 167 C CA 0.961 59.929 59.018 -0.082 0.000 1.745 167 C CB -0.604 26.825 27.740 -0.518 0.000 2.107 167 C HN 0.648 nan 8.230 nan 0.000 0.502 168 A N -0.136 122.785 122.820 0.170 0.000 2.044 168 A HA 0.473 4.792 4.320 -0.001 0.000 0.213 168 A C 2.276 180.095 177.584 0.391 0.000 1.169 168 A CA 1.241 53.455 52.037 0.296 0.000 0.724 168 A CB -0.751 18.345 19.000 0.160 0.000 0.840 168 A HN 0.638 nan 8.150 nan 0.000 0.463 169 A N 0.957 123.960 122.820 0.305 0.000 1.873 169 A HA 0.041 4.361 4.320 -0.001 0.000 0.215 169 A C 0.149 177.752 177.584 0.030 0.000 1.186 169 A CA 1.630 53.776 52.037 0.182 0.000 0.616 169 A CB -1.620 17.471 19.000 0.151 0.000 0.823 169 A HN 0.389 nan 8.150 nan 0.000 0.442 170 P HA -0.213 nan 4.420 nan 0.000 0.219 170 P C -1.319 175.779 177.300 -0.337 0.000 1.161 170 P CA 2.650 65.654 63.100 -0.160 0.000 0.909 170 P CB -1.139 30.358 31.700 -0.337 0.000 0.793 171 P HA -0.125 nan 4.420 nan 0.000 0.218 171 P C 1.719 178.866 177.300 -0.254 0.000 1.148 171 P CA 1.343 64.153 63.100 -0.484 0.000 0.822 171 P CB -0.462 30.727 31.700 -0.852 0.000 0.784 172 L N -0.625 120.504 121.223 -0.156 0.000 2.291 172 L HA -0.042 4.298 4.340 -0.001 0.000 0.214 172 L C 1.234 178.045 176.870 -0.098 0.000 1.120 172 L CA 0.950 55.737 54.840 -0.088 0.000 0.799 172 L CB -0.094 41.907 42.059 -0.096 0.000 0.925 172 L HN -0.102 nan 8.230 nan 0.000 0.446 173 V N -4.126 115.723 119.914 -0.109 0.000 2.719 173 V HA 0.789 4.909 4.120 -0.001 0.000 0.330 173 V C 0.277 176.294 176.094 -0.128 0.000 1.224 173 V CA -0.023 62.217 62.300 -0.101 0.000 1.314 173 V CB -0.019 31.759 31.823 -0.075 0.000 1.416 173 V HN 0.275 nan 8.190 nan 0.000 0.651 174 G N -0.568 108.133 108.800 -0.165 0.000 1.801 174 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.203 174 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.203 174 G C -0.509 174.244 174.900 -0.246 0.000 2.274 174 G CA -0.121 44.835 45.100 -0.240 0.000 1.481 174 G HN 0.367 nan 8.290 nan 0.000 0.471 175 W N 3.393 124.515 121.300 -0.297 0.000 2.745 175 W HA 0.527 5.186 4.660 -0.001 0.000 0.370 175 W C 1.146 177.321 176.519 -0.573 0.000 1.274 175 W CA 1.303 58.416 57.345 -0.385 0.000 1.502 175 W CB -0.360 28.842 29.460 -0.431 0.000 1.589 175 W HN 1.049 nan 8.180 nan 0.000 0.482 176 S N 1.555 117.199 115.700 -0.093 0.000 3.736 176 S HA -0.221 4.248 4.470 -0.001 0.000 0.635 176 S C -0.349 174.159 174.600 -0.153 0.000 2.177 176 S CA 1.157 59.305 58.200 -0.085 0.000 2.442 176 S CB -0.497 62.689 63.200 -0.024 0.000 0.329 176 S HN 0.734 nan 8.310 nan 0.000 1.710 177 R N -0.351 120.069 120.500 -0.132 0.000 2.634 177 R HA 0.614 4.954 4.340 -0.001 0.000 0.263 177 R C -1.883 174.355 176.300 -0.103 0.000 1.060 177 R CA -0.992 55.047 56.100 -0.102 0.000 0.898 177 R CB 0.131 30.470 30.300 0.064 0.000 1.253 177 R HN 0.454 nan 8.270 nan 0.000 0.461 178 Y N 1.822 122.156 120.300 0.057 0.000 2.309 178 Y HA 0.598 5.148 4.550 -0.001 0.000 0.327 178 Y C 0.636 176.594 175.900 0.097 0.000 1.172 178 Y CA -0.407 57.739 58.100 0.076 0.000 1.280 178 Y CB 1.099 39.595 38.460 0.060 0.000 1.234 178 Y HN 0.608 nan 8.280 nan 0.000 0.512 179 I N 4.764 125.524 120.570 0.317 0.000 2.785 179 I HA 0.411 4.581 4.170 -0.001 0.000 0.293 179 I C -2.920 173.366 176.117 0.282 0.000 1.446 179 I CA -2.504 58.956 61.300 0.266 0.000 1.028 179 I CB 2.615 40.785 38.000 0.284 0.000 1.349 179 I HN 0.305 nan 8.210 nan 0.000 0.438 180 P HA 0.140 nan 4.420 nan 0.000 0.269 180 P C -1.452 176.062 177.300 0.356 0.000 1.209 180 P CA 0.295 63.555 63.100 0.268 0.000 0.776 180 P CB 0.458 32.321 31.700 0.272 0.000 0.876 181 E N 0.755 121.193 120.200 0.396 0.000 2.238 181 E HA 0.461 4.811 4.350 -0.001 0.000 0.267 181 E C 0.978 177.803 176.600 0.375 0.000 0.887 181 E CA -0.825 55.838 56.400 0.439 0.000 0.769 181 E CB 1.290 31.297 29.700 0.512 0.000 1.187 181 E HN 0.625 nan 8.360 nan 0.000 0.416 182 G N 2.984 111.996 108.800 0.354 0.000 2.774 182 G HA2 -0.425 3.534 3.960 -0.001 0.000 0.342 182 G HA3 -0.425 3.534 3.960 -0.001 0.000 0.342 182 G C 0.912 175.965 174.900 0.254 0.000 1.185 182 G CA 1.014 46.300 45.100 0.310 0.000 0.956 182 G HN 0.601 nan 8.290 nan 0.000 0.561 183 M N 1.392 121.124 119.600 0.220 0.000 2.659 183 M HA 0.107 4.587 4.480 -0.001 0.000 0.243 183 M C 0.654 177.134 176.300 0.300 0.000 1.111 183 M CA 1.223 56.637 55.300 0.190 0.000 1.070 183 M CB -0.058 32.534 32.600 -0.014 0.000 1.525 183 M HN 0.497 nan 8.290 nan 0.000 0.517 184 Q N -1.087 118.915 119.800 0.336 0.000 2.460 184 Q HA -0.213 4.126 4.340 -0.001 0.000 0.311 184 Q C 0.387 176.685 176.000 0.496 0.000 1.396 184 Q CA 0.650 56.698 55.803 0.408 0.000 0.838 184 Q CB -2.643 26.308 28.738 0.354 0.000 1.140 184 Q HN 0.679 nan 8.270 nan 0.000 0.415 185 C N -2.062 117.526 119.300 0.480 0.000 3.484 185 C HA 0.119 4.579 4.460 -0.001 0.000 0.543 185 C C 1.442 176.702 174.990 0.449 0.000 1.395 185 C CA 0.540 59.775 59.018 0.362 0.000 2.412 185 C CB 0.106 28.014 27.740 0.280 0.000 3.532 185 C HN 0.725 nan 8.230 nan 0.000 0.584 186 S N -0.284 115.702 115.700 0.476 0.000 2.655 186 S HA 0.584 5.054 4.470 -0.001 0.000 0.265 186 S C -0.626 174.221 174.600 0.412 0.000 1.240 186 S CA -0.181 58.209 58.200 0.317 0.000 0.986 186 S CB 0.717 63.927 63.200 0.017 0.000 0.985 186 S HN 0.495 nan 8.310 nan 0.000 0.562 187 c N 0.806 119.569 118.600 0.273 0.000 2.727 187 c HA 0.796 5.366 4.570 -0.001 0.000 0.369 187 c C 0.689 174.907 174.090 0.212 0.000 1.067 187 c CA -0.243 56.217 56.329 0.218 0.000 1.273 187 c CB 0.460 43.012 42.510 0.071 0.000 1.778 187 c HN 1.194 nan 8.230 nan 0.000 0.467 188 G N 2.698 111.715 108.800 0.363 0.000 3.251 188 G HA2 0.706 4.666 3.960 -0.001 0.000 0.248 188 G HA3 0.706 4.666 3.960 -0.001 0.000 0.248 188 G C -0.510 174.670 174.900 0.468 0.000 1.320 188 G CA -0.486 44.891 45.100 0.462 0.000 0.982 188 G HN 0.501 nan 8.290 nan 0.000 0.575 189 I N 0.900 121.592 120.570 0.203 0.000 2.779 189 I HA 0.107 4.277 4.170 -0.001 0.000 0.285 189 I C -0.007 175.876 176.117 -0.390 0.000 1.134 189 I CA -0.481 60.716 61.300 -0.172 0.000 1.398 189 I CB 1.170 38.973 38.000 -0.328 0.000 1.404 189 I HN 0.351 nan 8.210 nan 0.000 0.587 190 D N 4.113 124.396 120.400 -0.196 0.000 2.342 190 D HA -0.003 4.636 4.640 -0.001 0.000 0.260 190 D C 0.245 176.356 176.300 -0.314 0.000 1.278 190 D CA 0.333 54.294 54.000 -0.064 0.000 0.910 190 D CB 0.119 40.984 40.800 0.109 0.000 1.079 190 D HN 0.298 nan 8.370 nan 0.000 0.496 191 Y N 2.427 122.474 120.300 -0.423 0.000 2.462 191 Y HA 0.076 4.626 4.550 -0.001 0.000 0.261 191 Y C 0.715 176.407 175.900 -0.347 0.000 1.146 191 Y CA -0.068 57.731 58.100 -0.503 0.000 1.283 191 Y CB 0.126 38.155 38.460 -0.718 0.000 1.090 191 Y HN 0.451 nan 8.280 nan 0.000 0.526 192 Y N -1.063 119.336 120.300 0.165 0.000 2.559 192 Y HA 0.180 4.729 4.550 -0.001 0.000 0.279 192 Y C 1.326 177.253 175.900 0.043 0.000 1.117 192 Y CA 0.112 58.224 58.100 0.022 0.000 1.263 192 Y CB -0.008 38.229 38.460 -0.372 0.000 1.230 192 Y HN -0.149 nan 8.280 nan 0.000 0.528 193 T N -2.126 112.575 114.554 0.246 0.000 2.926 193 T HA 0.407 4.756 4.350 -0.001 0.000 0.289 193 T C -2.242 172.599 174.700 0.235 0.000 1.054 193 T CA -2.180 60.064 62.100 0.240 0.000 1.015 193 T CB 2.335 71.356 68.868 0.256 0.000 1.167 193 T HN -0.253 nan 8.240 nan 0.000 0.526 194 P HA 0.062 nan 4.420 nan 0.000 0.215 194 P C 0.481 177.921 177.300 0.233 0.000 1.160 194 P CA 0.769 63.988 63.100 0.198 0.000 0.869 194 P CB -0.448 31.341 31.700 0.149 0.000 0.782 195 H N 0.362 119.489 119.070 0.096 0.000 2.394 195 H HA -0.166 4.390 4.556 -0.001 0.000 0.322 195 H C 0.518 175.878 175.328 0.053 0.000 1.012 195 H CA -0.138 55.950 56.048 0.066 0.000 1.084 195 H CB -0.677 29.124 29.762 0.066 0.000 1.597 195 H HN 0.285 nan 8.280 nan 0.000 0.375 196 E N 1.251 121.498 120.200 0.080 0.000 2.267 196 E HA -0.238 4.111 4.350 -0.001 0.000 0.197 196 E C 1.868 178.408 176.600 -0.100 0.000 0.998 196 E CA 1.033 57.436 56.400 0.004 0.000 0.830 196 E CB -0.010 29.708 29.700 0.031 0.000 0.751 196 E HN 0.717 nan 8.360 nan 0.000 0.491 197 E N 0.121 120.226 120.200 -0.158 0.000 2.331 197 E HA -0.169 4.180 4.350 -0.001 0.000 0.199 197 E C 1.296 177.681 176.600 -0.359 0.000 1.008 197 E CA 1.117 57.378 56.400 -0.232 0.000 0.843 197 E CB 0.169 29.773 29.700 -0.159 0.000 0.761 197 E HN 0.015 nan 8.360 nan 0.000 0.507 198 T N -0.521 113.742 114.554 -0.486 0.000 3.275 198 T HA 0.089 4.439 4.350 -0.001 0.000 0.298 198 T C -0.651 173.926 174.700 -0.205 0.000 0.988 198 T CA -0.320 61.566 62.100 -0.357 0.000 0.936 198 T CB -0.131 68.497 68.868 -0.400 0.000 1.159 198 T HN 0.146 nan 8.240 nan 0.000 0.519 199 N N 2.838 121.462 118.700 -0.127 0.000 2.573 199 N HA -0.129 4.611 4.740 -0.001 0.000 0.280 199 N C 0.100 175.722 175.510 0.187 0.000 1.187 199 N CA 0.462 53.524 53.050 0.019 0.000 0.717 199 N CB -0.707 37.730 38.487 -0.084 0.000 0.899 199 N HN 0.481 nan 8.380 nan 0.000 0.546 200 N N 1.217 120.025 118.700 0.180 0.000 2.176 200 N HA -0.067 4.673 4.740 -0.001 0.000 0.187 200 N C 1.596 177.272 175.510 0.277 0.000 1.043 200 N CA 0.784 53.975 53.050 0.235 0.000 0.851 200 N CB -0.220 38.388 38.487 0.202 0.000 1.018 200 N HN 0.586 nan 8.380 nan 0.000 0.436 201 E N 0.776 121.132 120.200 0.260 0.000 2.130 201 E HA -0.166 4.184 4.350 -0.001 0.000 0.196 201 E C 1.477 178.228 176.600 0.252 0.000 0.998 201 E CA 1.583 58.153 56.400 0.283 0.000 0.806 201 E CB 0.076 29.939 29.700 0.273 0.000 0.738 201 E HN 0.426 nan 8.360 nan 0.000 0.459 202 S N -0.337 115.544 115.700 0.303 0.000 2.453 202 S HA -0.115 4.354 4.470 -0.001 0.000 0.231 202 S C 1.700 176.432 174.600 0.219 0.000 1.005 202 S CA 0.411 58.810 58.200 0.331 0.000 0.949 202 S CB -0.291 63.210 63.200 0.501 0.000 0.774 202 S HN 0.334 nan 8.310 nan 0.000 0.510 203 F N 2.795 122.784 119.950 0.065 0.000 2.234 203 F HA 0.149 4.676 4.527 -0.001 0.000 0.296 203 F C 2.085 177.867 175.800 -0.029 0.000 1.089 203 F CA 0.230 58.122 58.000 -0.181 0.000 1.343 203 F CB -0.509 38.501 39.000 0.016 0.000 1.040 203 F HN 0.030 nan 8.300 nan 0.000 0.498 204 V N 0.774 120.633 119.914 -0.093 0.000 2.358 204 V HA -0.300 3.820 4.120 -0.001 0.000 0.246 204 V C 2.568 178.601 176.094 -0.102 0.000 1.047 204 V CA 1.488 63.648 62.300 -0.233 0.000 1.035 204 V CB -0.663 30.909 31.823 -0.417 0.000 0.658 204 V HN 0.250 nan 8.190 nan 0.000 0.452 205 I N -0.119 120.448 120.570 -0.006 0.000 2.091 205 I HA -0.314 3.855 4.170 -0.001 0.000 0.239 205 I C 2.496 178.613 176.117 0.000 0.000 1.061 205 I CA 2.413 63.744 61.300 0.051 0.000 1.317 205 I CB -1.231 36.820 38.000 0.085 0.000 1.031 205 I HN 0.470 nan 8.210 nan 0.000 0.401 206 Y N 1.113 121.291 120.300 -0.204 0.000 2.207 206 Y HA -0.277 4.273 4.550 -0.001 0.000 0.287 206 Y C 2.713 178.419 175.900 -0.324 0.000 1.156 206 Y CA 2.018 59.944 58.100 -0.289 0.000 1.182 206 Y CB -0.303 37.904 38.460 -0.422 0.000 0.979 206 Y HN 0.089 nan 8.280 nan 0.000 0.521 207 M N -1.732 117.547 119.600 -0.534 0.000 2.236 207 M HA -0.073 4.406 4.480 -0.001 0.000 0.266 207 M C 1.643 177.761 176.300 -0.304 0.000 1.070 207 M CA 1.467 56.446 55.300 -0.535 0.000 1.137 207 M CB -0.250 31.953 32.600 -0.662 0.000 1.378 207 M HN 0.301 nan 8.290 nan 0.000 0.426 208 F N -0.557 119.247 119.950 -0.244 0.000 2.234 208 F HA -0.160 4.366 4.527 -0.001 0.000 0.299 208 F C 1.882 177.624 175.800 -0.096 0.000 1.087 208 F CA 1.103 59.014 58.000 -0.147 0.000 1.340 208 F CB -0.004 38.922 39.000 -0.125 0.000 1.031 208 F HN -0.058 nan 8.300 nan 0.000 0.500 209 V N -1.643 118.292 119.914 0.035 0.000 2.391 209 V HA -0.136 3.983 4.120 -0.001 0.000 0.237 209 V C 2.039 178.077 176.094 -0.093 0.000 1.046 209 V CA 1.141 63.440 62.300 -0.001 0.000 1.053 209 V CB -0.545 31.276 31.823 -0.004 0.000 0.704 209 V HN 0.007 nan 8.190 nan 0.000 0.475 210 V N -0.088 119.668 119.914 -0.264 0.000 2.453 210 V HA -0.146 3.973 4.120 -0.001 0.000 0.247 210 V C 1.912 177.802 176.094 -0.341 0.000 1.048 210 V CA 1.610 63.702 62.300 -0.347 0.000 1.049 210 V CB -0.820 30.617 31.823 -0.643 0.000 0.672 210 V HN 0.621 nan 8.190 nan 0.000 0.457 211 H N -2.793 116.105 119.070 -0.288 0.000 2.505 211 H HA 0.351 4.907 4.556 -0.001 0.000 0.289 211 H C 0.863 175.980 175.328 -0.352 0.000 1.052 211 H CA -0.046 55.795 56.048 -0.344 0.000 1.156 211 H CB 0.708 30.270 29.762 -0.333 0.000 1.507 211 H HN 0.503 nan 8.280 nan 0.000 0.548 212 F N -1.181 118.586 119.950 -0.306 0.000 1.746 212 F HA 0.111 4.638 4.527 -0.001 0.000 0.248 212 F C 1.464 177.156 175.800 -0.180 0.000 1.206 212 F CA -0.058 57.777 58.000 -0.276 0.000 1.313 212 F CB -0.029 38.796 39.000 -0.291 0.000 1.848 212 F HN -0.105 nan 8.300 nan 0.000 0.333 213 I N 1.237 121.932 120.570 0.208 0.000 2.617 213 I HA -0.199 3.970 4.170 -0.001 0.000 0.256 213 I C 1.931 178.090 176.117 0.070 0.000 1.167 213 I CA 0.467 61.864 61.300 0.162 0.000 1.469 213 I CB -0.085 37.999 38.000 0.141 0.000 1.098 213 I HN 0.261 nan 8.210 nan 0.000 0.436 214 I N 1.593 122.171 120.570 0.014 0.000 2.133 214 I HA -0.143 4.027 4.170 -0.001 0.000 0.238 214 I C -0.180 175.933 176.117 -0.007 0.000 1.074 214 I CA 1.968 63.279 61.300 0.018 0.000 1.342 214 I CB -2.387 35.638 38.000 0.042 0.000 1.053 214 I HN 0.110 nan 8.210 nan 0.000 0.404 215 P HA -0.110 nan 4.420 nan 0.000 0.225 215 P C 1.918 179.109 177.300 -0.183 0.000 1.148 215 P CA 0.979 63.963 63.100 -0.194 0.000 0.779 215 P CB 0.074 31.474 31.700 -0.500 0.000 0.780 216 L N -1.235 119.917 121.223 -0.118 0.000 2.127 216 L HA -0.021 4.319 4.340 -0.001 0.000 0.203 216 L C 2.070 178.983 176.870 0.071 0.000 1.080 216 L CA 1.349 56.149 54.840 -0.066 0.000 0.768 216 L CB -0.670 41.431 42.059 0.070 0.000 0.924 216 L HN -0.146 nan 8.230 nan 0.000 0.444 217 I N -1.311 119.356 120.570 0.160 0.000 2.353 217 I HA -0.164 4.005 4.170 -0.001 0.000 0.248 217 I C 2.438 178.708 176.117 0.254 0.000 1.119 217 I CA 0.953 62.416 61.300 0.272 0.000 1.417 217 I CB -0.942 37.186 38.000 0.215 0.000 1.078 217 I HN 0.028 nan 8.210 nan 0.000 0.421 218 V N 1.139 121.126 119.914 0.122 0.000 2.594 218 V HA -0.175 3.944 4.120 -0.001 0.000 0.253 218 V C 2.090 178.223 176.094 0.064 0.000 1.069 218 V CA 1.381 63.731 62.300 0.084 0.000 1.082 218 V CB -0.296 31.548 31.823 0.035 0.000 0.680 218 V HN 0.315 nan 8.190 nan 0.000 0.469 219 I N -1.613 118.949 120.570 -0.014 0.000 3.812 219 I HA 0.066 4.236 4.170 -0.001 0.000 0.320 219 I C 1.447 177.457 176.117 -0.178 0.000 1.276 219 I CA 0.445 61.680 61.300 -0.109 0.000 1.164 219 I CB 0.021 37.883 38.000 -0.230 0.000 1.009 219 I HN 0.225 nan 8.210 nan 0.000 0.431 220 F N -0.637 119.335 119.950 0.036 0.000 2.653 220 F HA 0.141 4.668 4.527 -0.001 0.000 0.288 220 F C 1.850 177.689 175.800 0.065 0.000 1.121 220 F CA 0.385 58.405 58.000 0.032 0.000 1.384 220 F CB -0.206 38.791 39.000 -0.005 0.000 1.115 220 F HN -0.073 nan 8.300 nan 0.000 0.599 221 F N 0.112 120.148 119.950 0.143 0.000 2.206 221 F HA -0.170 4.357 4.527 -0.001 0.000 0.298 221 F C 2.616 178.354 175.800 -0.103 0.000 1.090 221 F CA 1.548 59.567 58.000 0.031 0.000 1.323 221 F CB -0.137 38.862 39.000 -0.003 0.000 1.028 221 F HN 0.153 nan 8.300 nan 0.000 0.492 222 C N -2.058 117.244 119.300 0.004 0.000 2.551 222 C HA 0.009 4.469 4.460 -0.001 0.000 0.277 222 C C 2.476 177.376 174.990 -0.150 0.000 1.349 222 C CA -0.245 58.543 59.018 -0.383 0.000 1.750 222 C CB -1.781 25.663 27.740 -0.494 0.000 2.058 222 C HN 0.563 nan 8.230 nan 0.000 0.518 223 Y N 2.798 123.045 120.300 -0.088 0.000 2.224 223 Y HA 0.110 4.660 4.550 -0.001 0.000 0.289 223 Y C 2.452 178.360 175.900 0.014 0.000 1.146 223 Y CA 1.870 59.955 58.100 -0.025 0.000 1.182 223 Y CB -0.522 37.921 38.460 -0.029 0.000 0.983 223 Y HN 0.334 nan 8.280 nan 0.000 0.524 224 G N -0.796 108.115 108.800 0.185 0.000 2.448 224 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.218 224 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.218 224 G C 1.313 176.224 174.900 0.018 0.000 1.135 224 G CA 0.558 45.715 45.100 0.095 0.000 0.784 224 G HN 0.478 nan 8.290 nan 0.000 0.543 225 Q N -0.718 119.084 119.800 0.004 0.000 2.360 225 Q HA 0.301 4.641 4.340 -0.001 0.000 0.202 225 Q C 1.494 177.569 176.000 0.126 0.000 0.915 225 Q CA -0.065 55.789 55.803 0.085 0.000 0.943 225 Q CB 0.341 29.184 28.738 0.175 0.000 1.064 225 Q HN 0.401 nan 8.270 nan 0.000 0.511 226 L N -0.268 120.977 121.223 0.037 0.000 2.700 226 L HA 0.061 4.400 4.340 -0.001 0.000 0.234 226 L C 1.531 178.373 176.870 -0.046 0.000 1.156 226 L CA -0.073 54.771 54.840 0.008 0.000 0.946 226 L CB 0.592 42.612 42.059 -0.064 0.000 1.216 226 L HN 0.011 nan 8.230 nan 0.000 0.493 227 V N -0.720 119.187 119.914 -0.011 0.000 2.488 227 V HA -0.235 3.884 4.120 -0.001 0.000 0.246 227 V C 2.050 178.175 176.094 0.052 0.000 1.046 227 V CA 1.586 63.882 62.300 -0.006 0.000 1.053 227 V CB -0.304 31.535 31.823 0.028 0.000 0.679 227 V HN 0.427 nan 8.190 nan 0.000 0.458 228 F N 1.357 121.296 119.950 -0.019 0.000 2.269 228 F HA -0.208 4.318 4.527 -0.001 0.000 0.301 228 F C 2.310 178.103 175.800 -0.011 0.000 1.082 228 F CA 2.015 60.011 58.000 -0.008 0.000 1.360 228 F CB -0.175 38.827 39.000 0.002 0.000 1.041 228 F HN 0.174 nan 8.300 nan 0.000 0.512 229 T N -1.103 113.544 114.554 0.156 0.000 2.857 229 T HA 0.030 4.380 4.350 -0.001 0.000 0.266 229 T C 0.376 175.072 174.700 -0.007 0.000 1.048 229 T CA 1.026 63.178 62.100 0.086 0.000 1.139 229 T CB -0.112 68.802 68.868 0.077 0.000 0.874 229 T HN -0.103 nan 8.240 nan 0.000 0.455 230 V N 1.440 121.333 119.914 -0.035 0.000 2.509 230 V HA 0.525 4.644 4.120 -0.001 0.000 0.289 230 V C 0.085 176.146 176.094 -0.055 0.000 1.026 230 V CA -0.828 61.443 62.300 -0.048 0.000 0.872 230 V CB 1.990 33.794 31.823 -0.030 0.000 1.017 230 V HN 0.222 nan 8.190 nan 0.000 0.436 231 K N 3.283 123.641 120.400 -0.070 0.000 2.938 231 K HA 0.405 4.725 4.320 -0.001 0.000 0.266 231 K C -0.360 176.205 176.600 -0.059 0.000 2.385 231 K CA -0.179 56.074 56.287 -0.057 0.000 1.352 231 K CB 1.021 33.482 32.500 -0.065 0.000 2.647 231 K HN 0.640 nan 8.250 nan 0.000 0.385 232 E N -1.018 119.128 120.200 -0.090 0.000 2.428 232 E HA 0.651 5.000 4.350 -0.001 0.000 0.259 232 E C -1.326 175.212 176.600 -0.105 0.000 0.930 232 E CA -0.456 55.897 56.400 -0.078 0.000 0.823 232 E CB 2.158 31.819 29.700 -0.066 0.000 1.403 232 E HN 0.382 nan 8.360 nan 0.000 0.415 233 A N 0.667 123.438 122.820 -0.081 0.000 2.639 233 A HA 0.624 4.944 4.320 -0.001 0.000 0.221 233 A C -0.027 177.524 177.584 -0.056 0.000 0.879 233 A CA 0.398 52.385 52.037 -0.082 0.000 1.189 233 A CB -0.271 18.688 19.000 -0.068 0.000 1.231 233 A HN 0.940 nan 8.150 nan 0.000 0.457 239 E N 1.935 122.143 120.200 0.013 0.000 2.217 239 E HA 0.192 4.541 4.350 -0.001 0.000 0.279 239 E C -1.194 175.411 176.600 0.008 0.000 1.068 239 E CA 0.264 56.671 56.400 0.011 0.000 0.882 239 E CB 1.031 30.739 29.700 0.014 0.000 1.039 239 E HN 0.186 nan 8.360 nan 0.000 0.418 240 S N 3.738 119.442 115.700 0.007 0.000 3.024 240 S HA 0.241 4.710 4.470 -0.001 0.000 0.316 240 S C -0.098 174.505 174.600 0.006 0.000 1.197 240 S CA -0.161 58.042 58.200 0.005 0.000 1.097 240 S CB -0.155 63.048 63.200 0.004 0.000 1.471 240 S HN 0.586 nan 8.310 nan 0.000 0.543 241 A N 3.258 126.082 122.820 0.006 0.000 2.454 241 A HA 0.435 4.754 4.320 -0.001 0.000 0.260 241 A C 1.142 178.730 177.584 0.007 0.000 1.106 241 A CA -0.254 51.787 52.037 0.007 0.000 0.780 241 A CB 0.145 19.150 19.000 0.008 0.000 1.044 241 A HN 0.654 nan 8.150 nan 0.000 0.498 242 T N 1.259 115.817 114.554 0.007 0.000 3.174 242 T HA 0.007 4.357 4.350 -0.001 0.000 0.252 242 T C 1.851 176.557 174.700 0.009 0.000 0.984 242 T CA 1.084 63.188 62.100 0.008 0.000 1.113 242 T CB -0.222 68.650 68.868 0.006 0.000 1.088 242 T HN 0.591 nan 8.240 nan 0.000 0.442 243 T N 2.786 117.345 114.554 0.009 0.000 2.904 243 T HA -0.021 4.329 4.350 -0.001 0.000 0.267 243 T C 2.066 176.773 174.700 0.012 0.000 1.059 243 T CA 0.974 63.080 62.100 0.010 0.000 1.137 243 T CB -0.174 68.699 68.868 0.008 0.000 0.879 243 T HN 0.342 nan 8.240 nan 0.000 0.467 244 Q N 0.912 120.719 119.800 0.012 0.000 2.020 244 Q HA -0.084 4.256 4.340 -0.001 0.000 0.202 244 Q C 2.418 178.427 176.000 0.015 0.000 0.982 244 Q CA 1.276 57.087 55.803 0.013 0.000 0.838 244 Q CB -0.153 28.593 28.738 0.013 0.000 0.899 244 Q HN 0.370 nan 8.270 nan 0.000 0.423 245 K N 0.148 120.556 120.400 0.013 0.000 2.097 245 K HA -0.106 4.214 4.320 -0.001 0.000 0.206 245 K C 2.003 178.613 176.600 0.017 0.000 1.049 245 K CA 0.968 57.263 56.287 0.014 0.000 0.933 245 K CB -0.063 32.443 32.500 0.011 0.000 0.717 245 K HN 0.165 nan 8.250 nan 0.000 0.442 246 A N 0.929 123.760 122.820 0.018 0.000 1.969 246 A HA -0.099 4.220 4.320 -0.001 0.000 0.218 246 A C 1.439 179.040 177.584 0.028 0.000 1.169 246 A CA 1.245 53.295 52.037 0.022 0.000 0.635 246 A CB -0.057 18.955 19.000 0.021 0.000 0.810 246 A HN 0.205 nan 8.150 nan 0.000 0.445 247 E N -0.548 119.667 120.200 0.026 0.000 2.394 247 E HA 0.117 4.466 4.350 -0.001 0.000 0.191 247 E C 0.518 177.135 176.600 0.028 0.000 1.044 247 E CA 0.120 56.538 56.400 0.030 0.000 0.939 247 E CB 0.273 29.989 29.700 0.026 0.000 1.089 247 E HN 0.578 nan 8.360 nan 0.000 0.456 248 K N 0.159 120.574 120.400 0.026 0.000 2.374 248 K HA 0.004 4.324 4.320 -0.001 0.000 0.202 248 K C 1.283 177.900 176.600 0.027 0.000 1.040 248 K CA 0.199 56.500 56.287 0.023 0.000 1.085 248 K CB 0.707 33.217 32.500 0.017 0.000 0.873 248 K HN -0.012 nan 8.250 nan 0.000 0.539 249 E N -0.067 120.153 120.200 0.033 0.000 2.415 249 E HA -0.025 4.325 4.350 -0.001 0.000 0.197 249 E C 1.359 177.990 176.600 0.052 0.000 1.007 249 E CA 0.349 56.773 56.400 0.040 0.000 0.890 249 E CB -0.006 29.716 29.700 0.038 0.000 0.891 249 E HN -0.124 nan 8.360 nan 0.000 0.496 250 V N 0.865 120.812 119.914 0.054 0.000 2.649 250 V HA -0.130 3.990 4.120 -0.001 0.000 0.248 250 V C 2.026 178.156 176.094 0.059 0.000 1.054 250 V CA 1.814 64.155 62.300 0.068 0.000 1.073 250 V CB -0.613 31.253 31.823 0.071 0.000 0.699 250 V HN 0.361 nan 8.190 nan 0.000 0.463 251 T N -0.024 114.558 114.554 0.046 0.000 2.788 251 T HA -0.210 4.139 4.350 -0.001 0.000 0.268 251 T C 2.035 176.761 174.700 0.042 0.000 1.044 251 T CA 1.697 63.821 62.100 0.038 0.000 1.139 251 T CB -0.188 68.695 68.868 0.025 0.000 0.867 251 T HN 0.379 nan 8.240 nan 0.000 0.454 252 R N 0.532 121.059 120.500 0.044 0.000 2.075 252 R HA 0.059 4.398 4.340 -0.001 0.000 0.232 252 R C 2.554 178.889 176.300 0.059 0.000 1.126 252 R CA 1.174 57.304 56.100 0.050 0.000 0.963 252 R CB -0.343 29.984 30.300 0.045 0.000 0.858 252 R HN 0.345 nan 8.270 nan 0.000 0.435 253 M N 0.249 119.889 119.600 0.065 0.000 2.089 253 M HA -0.221 4.258 4.480 -0.001 0.000 0.257 253 M C 1.901 178.241 176.300 0.067 0.000 1.071 253 M CA 1.851 57.198 55.300 0.078 0.000 1.096 253 M CB -0.058 32.604 32.600 0.105 0.000 1.330 253 M HN 0.127 nan 8.290 nan 0.000 0.403 254 V N 0.871 120.817 119.914 0.054 0.000 2.332 254 V HA -0.318 3.801 4.120 -0.001 0.000 0.248 254 V C 2.209 178.325 176.094 0.036 0.000 1.055 254 V CA 2.122 64.442 62.300 0.034 0.000 1.038 254 V CB -0.682 31.157 31.823 0.027 0.000 0.651 254 V HN 0.540 nan 8.190 nan 0.000 0.450 255 I N -0.384 120.220 120.570 0.058 0.000 2.394 255 I HA -0.193 3.976 4.170 -0.001 0.000 0.251 255 I C 2.150 178.295 176.117 0.046 0.000 1.136 255 I CA 1.011 62.355 61.300 0.073 0.000 1.425 255 I CB -0.321 37.752 38.000 0.121 0.000 1.079 255 I HN 0.235 nan 8.210 nan 0.000 0.425 256 I N 0.023 120.620 120.570 0.046 0.000 2.394 256 I HA -0.202 3.968 4.170 -0.001 0.000 0.251 256 I C 2.212 178.342 176.117 0.022 0.000 1.136 256 I CA 1.730 63.049 61.300 0.031 0.000 1.425 256 I CB -0.899 37.126 38.000 0.041 0.000 1.079 256 I HN 0.274 nan 8.210 nan 0.000 0.425 257 M N -0.563 119.066 119.600 0.048 0.000 2.556 257 M HA 0.027 4.507 4.480 -0.001 0.000 0.245 257 M C 1.962 178.301 176.300 0.064 0.000 1.128 257 M CA 0.465 55.818 55.300 0.088 0.000 1.069 257 M CB -0.031 32.637 32.600 0.114 0.000 1.469 257 M HN -0.097 nan 8.290 nan 0.000 0.494 258 V N -0.592 119.323 119.914 0.003 0.000 2.599 258 V HA -0.115 4.004 4.120 -0.001 0.000 0.245 258 V C 2.131 178.233 176.094 0.013 0.000 1.046 258 V CA 0.979 63.249 62.300 -0.051 0.000 1.065 258 V CB -0.224 31.538 31.823 -0.101 0.000 0.703 258 V HN 0.332 nan 8.190 nan 0.000 0.464 259 I N 0.830 121.405 120.570 0.009 0.000 2.141 259 I HA -0.152 4.018 4.170 -0.001 0.000 0.236 259 I C 2.761 178.875 176.117 -0.005 0.000 1.071 259 I CA 1.970 63.274 61.300 0.006 0.000 1.345 259 I CB -1.471 36.528 38.000 -0.002 0.000 1.066 259 I HN 0.292 nan 8.210 nan 0.000 0.406 260 A N 0.404 123.174 122.820 -0.084 0.000 1.978 260 A HA -0.282 4.038 4.320 -0.001 0.000 0.220 260 A C 2.303 179.730 177.584 -0.262 0.000 1.170 260 A CA 1.501 53.366 52.037 -0.288 0.000 0.636 260 A CB -1.137 17.527 19.000 -0.560 0.000 0.810 260 A HN 0.414 nan 8.150 nan 0.000 0.448 261 F N 0.356 120.224 119.950 -0.137 0.000 2.069 261 F HA -0.149 4.377 4.527 -0.001 0.000 0.298 261 F C 1.772 177.659 175.800 0.145 0.000 1.113 261 F CA 1.957 60.036 58.000 0.133 0.000 1.214 261 F CB -0.141 38.913 39.000 0.090 0.000 0.978 261 F HN 0.135 nan 8.300 nan 0.000 0.474 262 L N -0.372 121.013 121.223 0.270 0.000 2.552 262 L HA -0.057 4.282 4.340 -0.001 0.000 0.227 262 L C 2.051 178.977 176.870 0.093 0.000 1.146 262 L CA 0.277 55.232 54.840 0.193 0.000 0.858 262 L CB -0.328 41.831 42.059 0.166 0.000 0.969 262 L HN 0.261 nan 8.230 nan 0.000 0.451 263 I N -1.463 119.122 120.570 0.025 0.000 2.585 263 I HA -0.214 3.956 4.170 -0.001 0.000 0.254 263 I C 2.180 178.300 176.117 0.006 0.000 1.129 263 I CA 0.648 61.963 61.300 0.025 0.000 1.455 263 I CB 0.179 38.173 38.000 -0.008 0.000 1.111 263 I HN 0.342 nan 8.210 nan 0.000 0.433 264 C N -0.727 118.471 119.300 -0.170 0.000 2.522 264 C HA -0.083 4.376 4.460 -0.001 0.000 0.280 264 C C 2.227 177.005 174.990 -0.353 0.000 1.303 264 C CA 0.041 58.814 59.018 -0.408 0.000 1.709 264 C CB -1.169 26.226 27.740 -0.576 0.000 2.071 264 C HN 0.606 nan 8.230 nan 0.000 0.492 265 W N 0.176 121.333 121.300 -0.237 0.000 3.003 265 W HA 0.256 4.915 4.660 -0.001 0.000 0.257 265 W C 2.078 178.614 176.519 0.028 0.000 1.308 265 W CA -0.221 57.008 57.345 -0.193 0.000 1.529 265 W CB -0.295 28.829 29.460 -0.560 0.000 1.115 265 W HN 0.151 nan 8.180 nan 0.000 0.659 266 L N 1.186 122.538 121.223 0.216 0.000 2.044 266 L HA 0.002 4.341 4.340 -0.001 0.000 0.205 266 L C -0.494 176.454 176.870 0.129 0.000 1.075 266 L CA 1.831 56.788 54.840 0.195 0.000 0.747 266 L CB -1.637 40.516 42.059 0.156 0.000 0.903 266 L HN -0.257 nan 8.230 nan 0.000 0.435 267 P HA -0.257 nan 4.420 nan 0.000 0.216 267 P C 1.188 178.500 177.300 0.021 0.000 1.154 267 P CA 1.619 64.751 63.100 0.053 0.000 0.865 267 P CB -0.171 31.578 31.700 0.082 0.000 0.789 268 Y N 0.406 120.675 120.300 -0.050 0.000 2.153 268 Y HA -0.094 4.456 4.550 -0.001 0.000 0.289 268 Y C 2.459 178.313 175.900 -0.077 0.000 1.127 268 Y CA 1.661 59.710 58.100 -0.085 0.000 1.131 268 Y CB -1.052 37.382 38.460 -0.043 0.000 0.995 268 Y HN -0.132 nan 8.280 nan 0.000 0.505 269 A N 0.106 122.983 122.820 0.095 0.000 1.892 269 A HA -0.173 4.147 4.320 -0.001 0.000 0.218 269 A C 2.448 179.953 177.584 -0.131 0.000 1.188 269 A CA 2.060 54.039 52.037 -0.096 0.000 0.631 269 A CB -1.724 17.251 19.000 -0.041 0.000 0.822 269 A HN 0.610 nan 8.150 nan 0.000 0.447 270 G N -1.002 107.773 108.800 -0.043 0.000 2.394 270 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.214 270 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.214 270 G C 1.485 176.413 174.900 0.046 0.000 1.176 270 G CA 1.054 46.172 45.100 0.031 0.000 0.786 270 G HN 0.317 nan 8.290 nan 0.000 0.533 271 V N 1.622 121.464 119.914 -0.120 0.000 2.490 271 V HA -0.121 3.999 4.120 -0.001 0.000 0.250 271 V C 3.280 179.223 176.094 -0.252 0.000 1.061 271 V CA 1.839 63.993 62.300 -0.244 0.000 1.064 271 V CB -0.611 30.864 31.823 -0.581 0.000 0.670 271 V HN 0.465 nan 8.190 nan 0.000 0.461 272 A N -0.665 121.922 122.820 -0.387 0.000 1.972 272 A HA -0.227 4.093 4.320 -0.001 0.000 0.219 272 A C 2.074 179.630 177.584 -0.046 0.000 1.169 272 A CA 1.884 53.614 52.037 -0.511 0.000 0.635 272 A CB -0.613 17.870 19.000 -0.862 0.000 0.810 272 A HN 0.547 nan 8.150 nan 0.000 0.446 273 F N -1.320 118.651 119.950 0.035 0.000 2.206 273 F HA -0.079 4.448 4.527 -0.001 0.000 0.298 273 F C 2.028 177.891 175.800 0.106 0.000 1.090 273 F CA 1.409 59.480 58.000 0.118 0.000 1.323 273 F CB -0.450 38.588 39.000 0.062 0.000 1.028 273 F HN 0.348 nan 8.300 nan 0.000 0.492 274 Y N 0.710 121.002 120.300 -0.014 0.000 2.207 274 Y HA -0.236 4.313 4.550 -0.001 0.000 0.287 274 Y C 2.090 177.909 175.900 -0.134 0.000 1.156 274 Y CA 2.140 60.191 58.100 -0.083 0.000 1.182 274 Y CB -0.406 38.051 38.460 -0.004 0.000 0.979 274 Y HN 0.113 nan 8.280 nan 0.000 0.521 275 I N -1.591 118.961 120.570 -0.030 0.000 2.286 275 I HA -0.252 3.917 4.170 -0.001 0.000 0.245 275 I C 1.989 178.044 176.117 -0.103 0.000 1.104 275 I CA 0.975 62.151 61.300 -0.207 0.000 1.397 275 I CB -0.447 37.312 38.000 -0.402 0.000 1.072 275 I HN 0.173 nan 8.210 nan 0.000 0.417 276 F N 1.713 121.516 119.950 -0.244 0.000 2.365 276 F HA -0.162 4.364 4.527 -0.001 0.000 0.300 276 F C 2.274 177.879 175.800 -0.324 0.000 1.090 276 F CA 1.479 59.344 58.000 -0.225 0.000 1.408 276 F CB -0.528 38.372 39.000 -0.167 0.000 1.060 276 F HN -0.029 nan 8.300 nan 0.000 0.534 277 T N -1.726 112.489 114.554 -0.565 0.000 2.852 277 T HA -0.089 4.260 4.350 -0.001 0.000 0.256 277 T C 0.399 174.829 174.700 -0.450 0.000 1.038 277 T CA 1.079 62.807 62.100 -0.619 0.000 1.141 277 T CB -0.435 68.060 68.868 -0.620 0.000 0.869 277 T HN 0.137 nan 8.240 nan 0.000 0.439 278 H N 2.275 121.092 119.070 -0.422 0.000 2.680 278 H HA 0.363 4.919 4.556 -0.001 0.000 0.224 278 H C -0.109 175.169 175.328 -0.083 0.000 1.866 278 H CA -0.326 55.565 56.048 -0.262 0.000 1.302 278 H CB -0.776 28.797 29.762 -0.314 0.000 1.709 278 H HN 0.321 nan 8.280 nan 0.000 0.537 279 Q N 1.333 121.121 119.800 -0.021 0.000 2.736 279 Q HA 0.251 4.591 4.340 -0.001 0.000 0.234 279 Q C 0.672 176.798 176.000 0.209 0.000 1.354 279 Q CA 0.383 56.235 55.803 0.081 0.000 0.891 279 Q CB 0.045 28.776 28.738 -0.012 0.000 1.665 279 Q HN 0.875 nan 8.270 nan 0.000 0.563 280 G N 0.465 109.505 108.800 0.399 0.000 2.181 280 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.152 280 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.152 280 G C 0.112 175.208 174.900 0.328 0.000 1.026 280 G CA 0.012 45.372 45.100 0.433 0.000 0.699 280 G HN 0.497 nan 8.290 nan 0.000 0.497 281 S N -1.089 114.869 115.700 0.430 0.000 2.641 281 S HA 0.401 4.871 4.470 -0.001 0.000 0.261 281 S C 0.831 175.557 174.600 0.210 0.000 1.257 281 S CA 0.463 58.849 58.200 0.309 0.000 0.983 281 S CB 0.966 64.373 63.200 0.344 0.000 0.990 281 S HN 0.302 nan 8.310 nan 0.000 0.572 282 D N 0.984 121.439 120.400 0.092 0.000 2.856 282 D HA 0.173 4.813 4.640 -0.001 0.000 0.242 282 D C -0.191 176.074 176.300 -0.058 0.000 1.226 282 D CA -0.283 53.690 54.000 -0.045 0.000 0.855 282 D CB -0.991 39.779 40.800 -0.050 0.000 1.065 282 D HN 0.394 nan 8.370 nan 0.000 0.462 283 F N -1.201 118.738 119.950 -0.019 0.000 2.443 283 F HA 0.614 5.141 4.527 -0.001 0.000 0.353 283 F C 1.013 176.838 175.800 0.042 0.000 1.101 283 F CA -1.229 56.693 58.000 -0.129 0.000 1.226 283 F CB 0.338 39.254 39.000 -0.139 0.000 1.140 283 F HN -0.092 nan 8.300 nan 0.000 0.557 284 G N 2.725 111.591 108.800 0.108 0.000 2.516 284 G HA2 0.405 4.364 3.960 -0.001 0.000 0.276 284 G HA3 0.405 4.364 3.960 -0.001 0.000 0.276 284 G C -2.038 173.034 174.900 0.287 0.000 1.390 284 G CA -1.025 44.158 45.100 0.139 0.000 1.050 284 G HN 0.545 nan 8.290 nan 0.000 0.519 285 P HA 0.038 nan 4.420 nan 0.000 0.216 285 P C 2.092 179.529 177.300 0.229 0.000 1.154 285 P CA 0.535 63.784 63.100 0.248 0.000 0.857 285 P CB 0.167 31.980 31.700 0.189 0.000 0.787 286 I N -0.258 120.410 120.570 0.164 0.000 2.118 286 I HA -0.255 3.915 4.170 -0.001 0.000 0.241 286 I C 2.468 178.691 176.117 0.178 0.000 1.070 286 I CA 1.433 62.795 61.300 0.103 0.000 1.327 286 I CB -2.220 35.817 38.000 0.063 0.000 1.034 286 I HN -0.128 nan 8.210 nan 0.000 0.405 287 F N 1.513 121.522 119.950 0.099 0.000 2.082 287 F HA -0.344 4.182 4.527 -0.001 0.000 0.298 287 F C 2.583 178.454 175.800 0.118 0.000 1.091 287 F CA 2.808 60.871 58.000 0.105 0.000 1.230 287 F CB -0.337 38.768 39.000 0.174 0.000 0.983 287 F HN 0.090 nan 8.300 nan 0.000 0.485 288 M N -0.640 119.039 119.600 0.132 0.000 2.466 288 M HA 0.039 4.518 4.480 -0.001 0.000 0.265 288 M C 1.884 178.274 176.300 0.150 0.000 1.122 288 M CA 1.725 57.050 55.300 0.041 0.000 1.157 288 M CB -0.747 32.038 32.600 0.307 0.000 1.352 288 M HN 0.061 nan 8.290 nan 0.000 0.464 289 T N 1.287 115.958 114.554 0.195 0.000 2.639 289 T HA -0.056 4.293 4.350 -0.001 0.000 0.261 289 T C 1.841 176.665 174.700 0.207 0.000 1.053 289 T CA 1.667 63.911 62.100 0.241 0.000 1.158 289 T CB -0.358 68.627 68.868 0.195 0.000 0.863 289 T HN 0.233 nan 8.240 nan 0.000 0.413 290 I N 2.344 122.968 120.570 0.089 0.000 2.113 290 I HA -0.151 4.018 4.170 -0.001 0.000 0.242 290 I C -0.388 175.763 176.117 0.056 0.000 1.064 290 I CA 1.596 62.909 61.300 0.022 0.000 1.320 290 I CB -2.507 35.462 38.000 -0.051 0.000 1.028 290 I HN 0.258 nan 8.210 nan 0.000 0.406 291 P HA -0.107 nan 4.420 nan 0.000 0.218 291 P C 1.594 178.908 177.300 0.023 0.000 1.149 291 P CA 1.924 65.082 63.100 0.097 0.000 0.817 291 P CB 0.008 31.754 31.700 0.078 0.000 0.785 292 A N -0.089 122.733 122.820 0.004 0.000 1.851 292 A HA -0.171 4.149 4.320 -0.001 0.000 0.216 292 A C 2.109 179.393 177.584 -0.500 0.000 1.195 292 A CA 1.547 53.299 52.037 -0.476 0.000 0.622 292 A CB -1.834 16.953 19.000 -0.355 0.000 0.831 292 A HN 0.089 nan 8.150 nan 0.000 0.444 293 F N -2.007 117.785 119.950 -0.262 0.000 2.293 293 F HA -0.036 4.491 4.527 -0.001 0.000 0.300 293 F C 1.940 177.576 175.800 -0.273 0.000 1.086 293 F CA 1.108 58.899 58.000 -0.349 0.000 1.375 293 F CB -0.318 38.342 39.000 -0.566 0.000 1.045 293 F HN 0.329 nan 8.300 nan 0.000 0.516 294 F N 0.601 120.457 119.950 -0.156 0.000 2.206 294 F HA -0.009 4.518 4.527 -0.001 0.000 0.298 294 F C 2.258 177.914 175.800 -0.238 0.000 1.090 294 F CA 0.951 58.914 58.000 -0.061 0.000 1.323 294 F CB -0.596 38.369 39.000 -0.058 0.000 1.028 294 F HN -0.102 nan 8.300 nan 0.000 0.492 295 A N -0.328 122.174 122.820 -0.529 0.000 2.014 295 A HA -0.098 4.222 4.320 -0.001 0.000 0.218 295 A C 1.992 178.838 177.584 -1.230 0.000 1.163 295 A CA 0.897 52.208 52.037 -1.210 0.000 0.652 295 A CB -0.569 17.459 19.000 -1.621 0.000 0.808 295 A HN 0.346 nan 8.150 nan 0.000 0.449 296 K N 0.569 120.572 120.400 -0.662 0.000 2.546 296 K HA 0.004 4.323 4.320 -0.001 0.000 0.198 296 K C 0.897 177.493 176.600 -0.007 0.000 1.028 296 K CA 0.826 56.960 56.287 -0.255 0.000 1.150 296 K CB -0.194 32.236 32.500 -0.117 0.000 0.876 296 K HN 0.662 nan 8.250 nan 0.000 0.508 297 T N -2.352 112.139 114.554 -0.105 0.000 3.148 297 T HA -0.075 4.275 4.350 -0.001 0.000 0.253 297 T C 1.874 176.515 174.700 -0.098 0.000 1.134 297 T CA 0.598 62.684 62.100 -0.022 0.000 1.051 297 T CB -0.055 68.800 68.868 -0.021 0.000 0.959 297 T HN 0.152 nan 8.240 nan 0.000 0.525 298 S N 2.473 118.107 115.700 -0.110 0.000 2.380 298 S HA -0.174 4.295 4.470 -0.001 0.000 0.229 298 S C 2.258 176.581 174.600 -0.462 0.000 1.043 298 S CA 1.029 59.059 58.200 -0.283 0.000 1.038 298 S CB -0.964 62.390 63.200 0.257 0.000 0.872 298 S HN 0.728 nan 8.310 nan 0.000 0.456 299 A N 0.248 122.984 122.820 -0.140 0.000 2.208 299 A HA 0.438 4.758 4.320 -0.001 0.000 0.209 299 A C 1.986 179.521 177.584 -0.081 0.000 1.161 299 A CA 0.763 52.748 52.037 -0.086 0.000 0.782 299 A CB -0.309 18.707 19.000 0.026 0.000 0.816 299 A HN 0.523 nan 8.150 nan 0.000 0.477 300 V N -1.553 118.286 119.914 -0.126 0.000 3.048 300 V HA -0.066 4.053 4.120 -0.001 0.000 0.241 300 V C 2.103 178.191 176.094 -0.010 0.000 1.129 300 V CA 1.110 63.385 62.300 -0.041 0.000 1.128 300 V CB -1.143 30.674 31.823 -0.009 0.000 0.849 300 V HN 0.743 nan 8.190 nan 0.000 0.475 301 Y N 0.588 120.909 120.300 0.036 0.000 2.544 301 Y HA 0.222 4.772 4.550 -0.001 0.000 0.286 301 Y C 1.956 177.895 175.900 0.064 0.000 1.141 301 Y CA 0.013 58.135 58.100 0.037 0.000 1.299 301 Y CB -1.267 37.199 38.460 0.010 0.000 1.030 301 Y HN 0.126 nan 8.280 nan 0.000 0.543 302 N N 1.808 120.508 118.700 -0.000 0.000 2.058 302 N HA -0.093 4.647 4.740 -0.001 0.000 0.191 302 N C -0.872 174.725 175.510 0.146 0.000 1.037 302 N CA 1.933 55.027 53.050 0.072 0.000 0.848 302 N CB -1.544 36.898 38.487 -0.076 0.000 1.021 302 N HN 0.375 nan 8.380 nan 0.000 0.422 303 P HA 0.141 nan 4.420 nan 0.000 0.251 303 P C 1.357 178.832 177.300 0.292 0.000 1.223 303 P CA 0.281 63.564 63.100 0.304 0.000 0.796 303 P CB 0.273 32.124 31.700 0.253 0.000 1.068 304 V N 0.226 120.264 119.914 0.207 0.000 2.323 304 V HA -0.165 3.955 4.120 -0.001 0.000 0.244 304 V C 2.365 178.557 176.094 0.164 0.000 1.041 304 V CA 1.549 63.943 62.300 0.157 0.000 1.025 304 V CB -0.964 30.934 31.823 0.125 0.000 0.656 304 V HN 0.021 nan 8.190 nan 0.000 0.451 305 I N -1.032 119.653 120.570 0.191 0.000 2.546 305 I HA -0.184 3.986 4.170 -0.001 0.000 0.255 305 I C 2.440 178.701 176.117 0.239 0.000 1.163 305 I CA 1.274 62.679 61.300 0.174 0.000 1.457 305 I CB -0.420 37.672 38.000 0.155 0.000 1.092 305 I HN 0.317 nan 8.210 nan 0.000 0.434 306 Y N 1.730 122.108 120.300 0.131 0.000 2.333 306 Y HA -0.152 4.398 4.550 -0.001 0.000 0.290 306 Y C 2.080 178.141 175.900 0.269 0.000 1.144 306 Y CA 1.242 59.440 58.100 0.163 0.000 1.228 306 Y CB -0.205 38.326 38.460 0.119 0.000 0.985 306 Y HN 0.100 nan 8.280 nan 0.000 0.542 307 I N -1.273 119.411 120.570 0.191 0.000 2.867 307 I HA -0.157 4.012 4.170 -0.001 0.000 0.265 307 I C 1.945 178.067 176.117 0.009 0.000 1.162 307 I CA 0.549 61.858 61.300 0.015 0.000 1.471 307 I CB -0.123 37.857 38.000 -0.033 0.000 1.123 307 I HN 0.020 nan 8.210 nan 0.000 0.440 308 M N -0.281 119.354 119.600 0.059 0.000 2.618 308 M HA 0.086 4.566 4.480 -0.001 0.000 0.240 308 M C 1.515 177.845 176.300 0.050 0.000 1.123 308 M CA 1.089 56.414 55.300 0.042 0.000 1.060 308 M CB 0.254 32.884 32.600 0.050 0.000 1.535 308 M HN 0.278 nan 8.290 nan 0.000 0.507 309 M N -2.188 117.456 119.600 0.074 0.000 2.227 309 M HA 0.162 4.642 4.480 -0.001 0.000 0.226 309 M C 0.227 176.572 176.300 0.076 0.000 1.423 309 M CA 0.113 55.459 55.300 0.076 0.000 1.055 309 M CB 0.595 33.254 32.600 0.099 0.000 1.572 309 M HN -0.024 nan 8.290 nan 0.000 0.567 310 N N 2.465 121.224 118.700 0.099 0.000 2.426 310 N HA 0.116 4.855 4.740 -0.001 0.000 0.257 310 N C 0.348 175.882 175.510 0.040 0.000 1.002 310 N CA 0.178 53.286 53.050 0.097 0.000 0.942 310 N CB 1.396 39.989 38.487 0.178 0.000 1.112 310 N HN 0.289 nan 8.380 nan 0.000 0.499 311 K N 2.370 122.788 120.400 0.030 0.000 2.296 311 K HA -0.038 4.282 4.320 -0.001 0.000 0.200 311 K C 0.926 177.529 176.600 0.004 0.000 1.048 311 K CA 1.050 57.336 56.287 -0.001 0.000 0.966 311 K CB 0.172 32.674 32.500 0.003 0.000 0.754 311 K HN 0.453 nan 8.250 nan 0.000 0.466 312 Q N -0.464 119.365 119.800 0.048 0.000 2.369 312 Q HA -0.045 4.295 4.340 -0.001 0.000 0.206 312 Q C 1.245 177.313 176.000 0.113 0.000 0.963 312 Q CA 0.910 56.756 55.803 0.072 0.000 0.894 312 Q CB -0.006 28.787 28.738 0.092 0.000 0.965 312 Q HN 0.402 nan 8.270 nan 0.000 0.475 313 F N -0.063 119.814 119.950 -0.123 0.000 2.514 313 F HA 0.203 4.729 4.527 -0.001 0.000 0.281 313 F C 2.069 177.738 175.800 -0.217 0.000 1.060 313 F CA 0.204 58.064 58.000 -0.233 0.000 1.397 313 F CB -0.018 38.634 39.000 -0.580 0.000 1.129 313 F HN -0.242 nan 8.300 nan 0.000 0.620 314 R N 0.870 121.140 120.500 -0.383 0.000 2.119 314 R HA -0.237 4.102 4.340 -0.001 0.000 0.246 314 R C 1.635 177.726 176.300 -0.349 0.000 1.146 314 R CA 2.532 58.381 56.100 -0.420 0.000 0.962 314 R CB -0.633 29.553 30.300 -0.190 0.000 0.863 314 R HN 0.482 nan 8.270 nan 0.000 0.442 315 N N -0.627 117.943 118.700 -0.216 0.000 2.080 315 N HA -0.149 4.591 4.740 -0.001 0.000 0.189 315 N C 1.955 177.374 175.510 -0.152 0.000 1.036 315 N CA 1.395 54.361 53.050 -0.140 0.000 0.846 315 N CB -0.281 38.168 38.487 -0.064 0.000 1.015 315 N HN 0.189 nan 8.380 nan 0.000 0.423 316 C N 0.956 120.174 119.300 -0.137 0.000 2.396 316 C HA -0.155 4.305 4.460 -0.001 0.000 0.277 316 C C 2.740 177.565 174.990 -0.275 0.000 1.231 316 C CA 0.785 59.756 59.018 -0.078 0.000 1.775 316 C CB -0.910 26.847 27.740 0.030 0.000 2.036 316 C HN 0.497 nan 8.230 nan 0.000 0.484 317 M N 0.151 119.471 119.600 -0.466 0.000 2.086 317 M HA -0.134 4.346 4.480 -0.001 0.000 0.261 317 M C 2.052 178.192 176.300 -0.266 0.000 1.067 317 M CA 1.845 56.872 55.300 -0.455 0.000 1.116 317 M CB -0.180 32.000 32.600 -0.699 0.000 1.348 317 M HN 0.274 nan 8.290 nan 0.000 0.407 318 V N 0.045 119.823 119.914 -0.226 0.000 2.626 318 V HA -0.222 3.898 4.120 -0.001 0.000 0.252 318 V C 2.158 178.205 176.094 -0.077 0.000 1.067 318 V CA 2.044 64.265 62.300 -0.133 0.000 1.081 318 V CB -1.356 30.398 31.823 -0.114 0.000 0.686 318 V HN 0.562 nan 8.190 nan 0.000 0.468 319 T N -0.236 114.284 114.554 -0.057 0.000 2.737 319 T HA -0.174 4.175 4.350 -0.001 0.000 0.265 319 T C 1.996 176.730 174.700 0.056 0.000 1.038 319 T CA 2.035 64.153 62.100 0.031 0.000 1.144 319 T CB -0.456 68.497 68.868 0.140 0.000 0.866 319 T HN 0.539 nan 8.240 nan 0.000 0.434 320 T N 2.375 116.929 114.554 -0.000 0.000 2.821 320 T HA 0.102 4.452 4.350 -0.001 0.000 0.267 320 T C 1.968 176.674 174.700 0.010 0.000 1.046 320 T CA 0.640 62.749 62.100 0.016 0.000 1.139 320 T CB -0.443 68.354 68.868 -0.118 0.000 0.871 320 T HN 0.177 nan 8.240 nan 0.000 0.454 321 L N 0.247 121.448 121.223 -0.038 0.000 2.131 321 L HA -0.122 4.218 4.340 -0.001 0.000 0.210 321 L C 2.806 179.666 176.870 -0.017 0.000 1.092 321 L CA 0.714 55.533 54.840 -0.035 0.000 0.759 321 L CB -0.424 41.596 42.059 -0.065 0.000 0.903 321 L HN 0.438 nan 8.230 nan 0.000 0.435 322 C N -0.302 118.991 119.300 -0.012 0.000 2.659 322 C HA -0.223 4.237 4.460 -0.001 0.000 0.289 322 C C 1.960 176.954 174.990 0.006 0.000 1.227 322 C CA 0.727 59.742 59.018 -0.005 0.000 1.770 322 C CB -0.589 27.150 27.740 -0.001 0.000 2.066 322 C HN 0.900 nan 8.230 nan 0.000 0.447 323 C N 0.055 119.366 119.300 0.019 0.000 4.591 323 C HA 0.250 4.709 4.460 -0.001 0.000 0.308 323 C C 0.383 175.381 174.990 0.013 0.000 1.258 323 C CA -0.083 58.948 59.018 0.022 0.000 2.128 323 C CB -2.810 24.943 27.740 0.022 0.000 1.231 323 C HN 2.343 nan 8.230 nan 0.000 0.742 324 G N 0.902 109.709 108.800 0.012 0.000 2.596 324 G HA2 0.473 4.433 3.960 -0.001 0.000 0.233 324 G HA3 0.473 4.433 3.960 -0.001 0.000 0.233 324 G C -0.486 174.415 174.900 0.002 0.000 2.234 324 G CA 0.245 45.348 45.100 0.006 0.000 0.878 324 G HN 1.845 nan 8.290 nan 0.000 0.491 325 K N 0.208 120.611 120.400 0.004 0.000 2.180 325 K HA 0.719 5.038 4.320 -0.001 0.000 0.251 325 K C 0.033 176.630 176.600 -0.004 0.000 1.014 325 K CA -0.484 55.804 56.287 0.001 0.000 0.913 325 K CB 0.836 33.340 32.500 0.007 0.000 1.008 325 K HN 0.081 nan 8.250 nan 0.000 0.490 326 N N 0.430 119.126 118.700 -0.007 0.000 2.396 326 N HA 0.435 5.174 4.740 -0.001 0.000 0.275 326 N C -2.459 173.045 175.510 -0.010 0.000 1.218 326 N CA -1.158 51.887 53.050 -0.008 0.000 0.812 326 N CB 1.122 39.604 38.487 -0.008 0.000 1.592 326 N HN 0.759 nan 8.380 nan 0.000 0.480 327 P HA 0.000 nan 4.420 nan 0.000 0.216 327 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 327 P CB 0.000 31.695 31.700 -0.009 0.000 0.726