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 1u9y_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIVVSGSQSQ NLAFKVAKLL NTKLTRVEYK RFPDNEIYVR IVDEINDDEA DATA SEQUENCE VIINTQKNQN DAIVETILLC DALRDEGVKK ITLVAPYLAY ARQDKKFNPG DATA SEQUENCE EAISIRALAK IYSNIVDKLI TINPHETHIK DFFTIPFIYG DAVPKLAEYV DATA SEQUENCE KDKLNDPIVL APDKGALEFA KTASKILNAE YDYLEXXXXX XXXXXIAPKT DATA SEQUENCE LDAKDRDVFI VDDIISTGGT MATAVKLLKE QGAKKIIAAC VHPVLIGDAL DATA SEQUENCE NKLYSAGVEE VVGTDTYLSE VSKVSVAEVI VDLL 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 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 I N 0.125 120.694 120.570 -0.003 0.000 2.581 2 I HA 0.682 4.851 4.170 -0.001 0.000 0.288 2 I C -0.467 175.650 176.117 -0.000 0.000 1.047 2 I CA -0.903 60.397 61.300 0.001 0.000 1.374 2 I CB 1.156 39.159 38.000 0.005 0.000 1.423 2 I HN 0.424 nan 8.210 nan 0.000 0.549 3 V N 6.618 126.533 119.914 0.002 0.000 2.383 3 V HA 0.255 4.375 4.120 -0.001 0.000 0.275 3 V C 0.228 176.328 176.094 0.010 0.000 1.036 3 V CA -0.527 61.774 62.300 0.002 0.000 0.889 3 V CB 1.337 33.161 31.823 0.001 0.000 0.985 3 V HN 0.579 nan 8.190 nan 0.000 0.459 4 V N 4.574 124.492 119.914 0.007 0.000 2.347 4 V HA 0.306 4.426 4.120 -0.001 0.000 0.280 4 V C 0.422 176.520 176.094 0.007 0.000 1.021 4 V CA -0.303 62.003 62.300 0.009 0.000 0.847 4 V CB 1.652 33.480 31.823 0.008 0.000 0.990 4 V HN 0.908 nan 8.190 nan 0.000 0.444 5 S N 3.736 119.442 115.700 0.009 0.000 2.528 5 S HA 0.479 4.949 4.470 -0.001 0.000 0.277 5 S C 0.667 175.252 174.600 -0.024 0.000 1.297 5 S CA -0.199 58.001 58.200 -0.001 0.000 1.052 5 S CB 1.175 64.379 63.200 0.006 0.000 0.917 5 S HN 0.981 nan 8.310 nan 0.000 0.492 6 G N 1.121 109.895 108.800 -0.043 0.000 2.451 6 G HA2 0.367 4.326 3.960 -0.001 0.000 0.303 6 G HA3 0.367 4.326 3.960 -0.001 0.000 0.303 6 G C 0.964 175.767 174.900 -0.160 0.000 1.166 6 G CA -0.454 44.599 45.100 -0.077 0.000 0.884 6 G HN 0.731 nan 8.290 nan 0.000 0.514 7 S N -0.376 115.130 115.700 -0.323 0.000 2.442 7 S HA -0.137 4.332 4.470 -0.001 0.000 0.236 7 S C 1.588 175.990 174.600 -0.330 0.000 1.007 7 S CA 1.213 59.092 58.200 -0.536 0.000 0.965 7 S CB -0.097 62.251 63.200 -1.421 0.000 0.773 7 S HN 0.659 nan 8.310 nan 0.000 0.504 8 Q N 0.267 119.936 119.800 -0.219 0.000 2.319 8 Q HA 0.302 4.641 4.340 -0.001 0.000 0.202 8 Q C 0.176 176.117 176.000 -0.098 0.000 0.896 8 Q CA 0.168 55.882 55.803 -0.150 0.000 0.942 8 Q CB 0.479 29.144 28.738 -0.121 0.000 1.083 8 Q HN 0.463 nan 8.270 nan 0.000 0.510 9 S N 0.385 116.040 115.700 -0.077 0.000 2.740 9 S HA 0.156 4.625 4.470 -0.001 0.000 0.244 9 S C 0.575 175.164 174.600 -0.018 0.000 1.101 9 S CA -0.269 57.910 58.200 -0.035 0.000 1.123 9 S CB 0.502 63.693 63.200 -0.015 0.000 1.012 9 S HN 0.252 nan 8.310 nan 0.000 0.491 10 Q N 1.732 121.512 119.800 -0.034 0.000 2.124 10 Q HA -0.105 4.235 4.340 -0.001 0.000 0.202 10 Q C 2.128 178.154 176.000 0.042 0.000 0.977 10 Q CA 1.103 56.899 55.803 -0.011 0.000 0.850 10 Q CB -0.096 28.615 28.738 -0.045 0.000 0.901 10 Q HN 0.576 nan 8.270 nan 0.000 0.429 11 N N 0.472 119.196 118.700 0.041 0.000 2.207 11 N HA -0.129 4.610 4.740 -0.001 0.000 0.182 11 N C 1.868 177.478 175.510 0.166 0.000 1.020 11 N CA 0.492 53.608 53.050 0.110 0.000 0.858 11 N CB 0.134 38.659 38.487 0.063 0.000 0.991 11 N HN 0.150 nan 8.380 nan 0.000 0.427 12 L N 1.782 123.056 121.223 0.084 0.000 2.046 12 L HA 0.018 4.357 4.340 -0.001 0.000 0.208 12 L C 2.402 179.303 176.870 0.052 0.000 1.077 12 L CA 1.726 56.600 54.840 0.058 0.000 0.747 12 L CB -1.000 41.077 42.059 0.030 0.000 0.896 12 L HN 0.184 nan 8.230 nan 0.000 0.432 13 A N -0.955 121.902 122.820 0.061 0.000 1.933 13 A HA -0.263 4.057 4.320 -0.001 0.000 0.218 13 A C 2.252 179.883 177.584 0.079 0.000 1.175 13 A CA 1.800 53.867 52.037 0.050 0.000 0.628 13 A CB -1.133 17.894 19.000 0.046 0.000 0.814 13 A HN 0.568 nan 8.150 nan 0.000 0.444 14 F N 0.749 120.689 119.950 -0.017 0.000 2.102 14 F HA -0.112 4.414 4.527 -0.001 0.000 0.298 14 F C 2.060 177.853 175.800 -0.011 0.000 1.105 14 F CA 2.108 60.100 58.000 -0.013 0.000 1.239 14 F CB -0.311 38.681 39.000 -0.012 0.000 0.991 14 F HN 0.102 nan 8.300 nan 0.000 0.474 15 K N 0.034 120.300 120.400 -0.223 0.000 2.097 15 K HA -0.124 4.195 4.320 -0.001 0.000 0.206 15 K C 2.065 178.523 176.600 -0.237 0.000 1.049 15 K CA 1.560 57.656 56.287 -0.318 0.000 0.933 15 K CB -0.482 31.971 32.500 -0.079 0.000 0.717 15 K HN 0.231 nan 8.250 nan 0.000 0.442 16 V N 1.170 121.004 119.914 -0.133 0.000 2.307 16 V HA -0.233 3.887 4.120 -0.001 0.000 0.245 16 V C 2.328 178.353 176.094 -0.115 0.000 1.045 16 V CA 1.986 64.227 62.300 -0.098 0.000 1.024 16 V CB -0.600 31.191 31.823 -0.054 0.000 0.651 16 V HN 0.350 nan 8.190 nan 0.000 0.449 17 A N -0.428 122.322 122.820 -0.117 0.000 1.908 17 A HA -0.295 4.024 4.320 -0.001 0.000 0.218 17 A C 2.338 179.835 177.584 -0.145 0.000 1.181 17 A CA 2.311 54.289 52.037 -0.100 0.000 0.627 17 A CB -0.519 18.448 19.000 -0.055 0.000 0.818 17 A HN 0.511 nan 8.150 nan 0.000 0.445 18 K N -0.486 119.755 120.400 -0.266 0.000 2.057 18 K HA -0.071 4.248 4.320 -0.001 0.000 0.207 18 K C 1.896 178.395 176.600 -0.169 0.000 1.049 18 K CA 1.415 57.537 56.287 -0.275 0.000 0.931 18 K CB -0.296 31.911 32.500 -0.488 0.000 0.714 18 K HN 0.508 nan 8.250 nan 0.000 0.440 19 L N 0.688 121.817 121.223 -0.156 0.000 2.093 19 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 19 L C 2.058 178.882 176.870 -0.077 0.000 1.085 19 L CA 0.883 55.662 54.840 -0.102 0.000 0.755 19 L CB -0.193 41.812 42.059 -0.090 0.000 0.904 19 L HN 0.213 nan 8.230 nan 0.000 0.435 20 L N -0.253 120.924 121.223 -0.076 0.000 2.599 20 L HA -0.017 4.322 4.340 -0.001 0.000 0.230 20 L C 0.633 177.474 176.870 -0.049 0.000 1.141 20 L CA -0.046 54.761 54.840 -0.055 0.000 0.877 20 L CB -0.567 41.463 42.059 -0.049 0.000 1.009 20 L HN 0.422 nan 8.230 nan 0.000 0.447 21 N N 0.596 119.260 118.700 -0.060 0.000 2.725 21 N HA -0.172 4.567 4.740 -0.001 0.000 0.251 21 N C -0.498 174.992 175.510 -0.034 0.000 1.031 21 N CA 0.921 53.943 53.050 -0.048 0.000 0.720 21 N CB -0.909 37.557 38.487 -0.036 0.000 0.930 21 N HN 0.175 nan 8.380 nan 0.000 0.543 22 T N 0.595 115.127 114.554 -0.037 0.000 2.885 22 T HA 0.275 4.624 4.350 -0.001 0.000 0.285 22 T C 0.058 174.752 174.700 -0.009 0.000 1.019 22 T CA -0.782 61.306 62.100 -0.020 0.000 1.010 22 T CB 1.632 70.488 68.868 -0.020 0.000 1.022 22 T HN 0.270 nan 8.240 nan 0.000 0.466 23 K N 2.268 122.671 120.400 0.004 0.000 2.416 23 K HA 0.228 4.547 4.320 -0.001 0.000 0.283 23 K C -0.390 176.226 176.600 0.028 0.000 1.037 23 K CA -0.578 55.720 56.287 0.020 0.000 0.995 23 K CB 0.235 32.746 32.500 0.019 0.000 0.938 23 K HN 0.339 nan 8.250 nan 0.000 0.475 24 L N 5.000 126.254 121.223 0.052 0.000 2.369 24 L HA 0.119 4.459 4.340 -0.001 0.000 0.279 24 L C -0.484 176.416 176.870 0.051 0.000 1.108 24 L CA 0.607 55.485 54.840 0.064 0.000 0.852 24 L CB 0.810 42.945 42.059 0.127 0.000 1.169 24 L HN 0.628 nan 8.230 nan 0.000 0.452 25 T N 4.864 119.440 114.554 0.036 0.000 2.902 25 T HA 0.097 4.446 4.350 -0.001 0.000 0.301 25 T C 0.250 174.969 174.700 0.031 0.000 1.012 25 T CA -0.100 62.017 62.100 0.029 0.000 1.151 25 T CB 0.058 68.939 68.868 0.021 0.000 0.946 25 T HN 0.494 nan 8.240 nan 0.000 0.542 26 R N 3.404 123.921 120.500 0.028 0.000 2.296 26 R HA 0.317 4.656 4.340 -0.001 0.000 0.323 26 R C -1.272 175.044 176.300 0.027 0.000 1.067 26 R CA -0.080 56.036 56.100 0.028 0.000 0.946 26 R CB -0.084 30.232 30.300 0.027 0.000 0.991 26 R HN 0.402 nan 8.270 nan 0.000 0.448 27 V N 4.985 124.917 119.914 0.030 0.000 2.378 27 V HA 0.264 4.383 4.120 -0.001 0.000 0.288 27 V C 0.086 176.214 176.094 0.055 0.000 1.016 27 V CA -0.808 61.511 62.300 0.032 0.000 0.840 27 V CB 1.352 33.191 31.823 0.026 0.000 0.994 27 V HN 0.789 nan 8.190 nan 0.000 0.431 28 E N 3.488 123.719 120.200 0.053 0.000 2.290 28 E HA 0.303 4.652 4.350 -0.001 0.000 0.277 28 E C -1.657 175.016 176.600 0.123 0.000 1.035 28 E CA -0.273 56.181 56.400 0.091 0.000 0.873 28 E CB 0.815 30.583 29.700 0.114 0.000 1.029 28 E HN 0.646 nan 8.360 nan 0.000 0.419 29 Y N 4.929 125.241 120.300 0.020 0.000 2.386 29 Y HA 0.355 4.904 4.550 -0.001 0.000 0.334 29 Y C -1.129 174.790 175.900 0.032 0.000 1.002 29 Y CA -0.598 57.509 58.100 0.013 0.000 1.068 29 Y CB 0.905 39.360 38.460 -0.008 0.000 1.203 29 Y HN 0.529 nan 8.280 nan 0.000 0.443 30 K N 4.050 124.041 120.400 -0.682 0.000 2.614 30 K HA 0.660 4.979 4.320 -0.001 0.000 0.293 30 K C -1.733 174.486 176.600 -0.634 0.000 1.045 30 K CA -1.339 54.611 56.287 -0.562 0.000 0.880 30 K CB 1.619 33.947 32.500 -0.287 0.000 1.552 30 K HN 0.490 nan 8.250 nan 0.000 0.404 31 R N 0.781 121.030 120.500 -0.418 0.000 2.599 31 R HA 0.433 4.772 4.340 -0.001 0.000 0.295 31 R C -0.711 175.439 176.300 -0.250 0.000 0.963 31 R CA -0.694 55.237 56.100 -0.281 0.000 0.883 31 R CB 0.822 31.044 30.300 -0.131 0.000 1.171 31 R HN 0.473 nan 8.270 nan 0.000 0.450 32 F N 2.211 122.121 119.950 -0.065 0.000 2.390 32 F HA 0.187 4.714 4.527 -0.001 0.000 0.307 32 F C -0.745 175.027 175.800 -0.047 0.000 1.227 32 F CA -1.475 56.486 58.000 -0.064 0.000 1.179 32 F CB 0.138 39.111 39.000 -0.044 0.000 1.280 32 F HN 0.364 nan 8.300 nan 0.000 0.548 33 P HA -0.158 nan 4.420 nan 0.000 0.218 33 P C 0.944 178.292 177.300 0.079 0.000 1.148 33 P CA 1.373 64.524 63.100 0.084 0.000 0.822 33 P CB 0.122 31.859 31.700 0.062 0.000 0.784 34 D N -1.393 119.071 120.400 0.107 0.000 2.133 34 D HA -0.181 4.459 4.640 -0.001 0.000 0.195 34 D C 1.035 177.382 176.300 0.077 0.000 0.997 34 D CA 1.477 55.521 54.000 0.073 0.000 0.840 34 D CB -0.462 40.378 40.800 0.066 0.000 0.947 34 D HN 0.116 nan 8.370 nan 0.000 0.452 35 N N -0.710 118.056 118.700 0.109 0.000 3.059 35 N HA -0.161 4.578 4.740 -0.001 0.000 0.219 35 N C -0.963 174.612 175.510 0.107 0.000 0.949 35 N CA 0.379 53.478 53.050 0.081 0.000 1.007 35 N CB -1.127 37.395 38.487 0.058 0.000 1.059 35 N HN 0.156 nan 8.380 nan 0.000 0.546 36 E N 0.699 121.009 120.200 0.183 0.000 2.366 36 E HA 0.258 4.607 4.350 -0.001 0.000 0.266 36 E C 0.346 177.087 176.600 0.234 0.000 1.051 36 E CA -0.305 56.226 56.400 0.218 0.000 0.884 36 E CB 0.919 30.770 29.700 0.251 0.000 1.006 36 E HN 0.259 nan 8.360 nan 0.000 0.417 37 I N 2.668 123.338 120.570 0.167 0.000 2.529 37 I HA 0.023 4.192 4.170 -0.001 0.000 0.284 37 I C -0.436 175.754 176.117 0.122 0.000 1.082 37 I CA 0.011 61.352 61.300 0.069 0.000 1.406 37 I CB 0.251 38.325 38.000 0.124 0.000 1.405 37 I HN 0.454 nan 8.210 nan 0.000 0.548 38 Y N 7.201 127.358 120.300 -0.238 0.000 2.338 38 Y HA 0.597 5.146 4.550 -0.001 0.000 0.333 38 Y C -0.765 175.044 175.900 -0.151 0.000 0.968 38 Y CA -0.870 57.100 58.100 -0.217 0.000 1.123 38 Y CB 1.259 39.342 38.460 -0.628 0.000 1.165 38 Y HN 0.299 nan 8.280 nan 0.000 0.452 39 V N 4.009 123.541 119.914 -0.636 0.000 2.960 39 V HA 0.789 4.908 4.120 -0.001 0.000 0.315 39 V C -1.044 174.660 176.094 -0.650 0.000 1.087 39 V CA -1.166 60.875 62.300 -0.431 0.000 0.982 39 V CB 2.068 33.824 31.823 -0.113 0.000 1.039 39 V HN 0.872 nan 8.190 nan 0.000 0.437 40 R N 2.761 123.066 120.500 -0.326 0.000 2.572 40 R HA 0.441 4.780 4.340 -0.001 0.000 0.273 40 R C -1.776 174.489 176.300 -0.060 0.000 1.168 40 R CA -0.697 55.280 56.100 -0.205 0.000 1.021 40 R CB 1.468 31.665 30.300 -0.172 0.000 1.249 40 R HN 0.795 nan 8.270 nan 0.000 0.423 41 I N 6.215 126.762 120.570 -0.037 0.000 2.389 41 I HA 0.014 4.183 4.170 -0.001 0.000 0.295 41 I C 1.516 177.638 176.117 0.008 0.000 1.117 41 I CA 0.180 61.476 61.300 -0.007 0.000 1.317 41 I CB 0.671 38.669 38.000 -0.003 0.000 1.431 41 I HN 0.535 nan 8.210 nan 0.000 0.521 42 V N 5.207 125.132 119.914 0.018 0.000 2.255 42 V HA -0.137 3.982 4.120 -0.001 0.000 0.243 42 V C 0.910 177.018 176.094 0.023 0.000 1.038 42 V CA 1.233 63.549 62.300 0.027 0.000 1.008 42 V CB -0.398 31.444 31.823 0.032 0.000 0.645 42 V HN 0.640 nan 8.190 nan 0.000 0.449 43 D N 0.878 121.290 120.400 0.021 0.000 2.400 43 D HA 0.090 4.730 4.640 -0.001 0.000 0.238 43 D C 0.297 176.607 176.300 0.017 0.000 1.157 43 D CA 0.271 54.283 54.000 0.019 0.000 0.889 43 D CB 0.333 41.144 40.800 0.019 0.000 1.199 43 D HN 0.449 nan 8.370 nan 0.000 0.436 44 E N 0.602 120.811 120.200 0.016 0.000 2.313 44 E HA 0.270 4.619 4.350 -0.001 0.000 0.276 44 E C -0.114 176.494 176.600 0.012 0.000 1.031 44 E CA -0.218 56.190 56.400 0.014 0.000 0.857 44 E CB 1.199 30.907 29.700 0.013 0.000 1.040 44 E HN 0.288 nan 8.360 nan 0.000 0.408 45 I N 3.903 124.479 120.570 0.012 0.000 2.328 45 I HA 0.082 4.251 4.170 -0.001 0.000 0.287 45 I C 0.839 176.962 176.117 0.009 0.000 1.012 45 I CA -0.353 60.953 61.300 0.010 0.000 1.195 45 I CB 0.695 38.701 38.000 0.010 0.000 1.350 45 I HN 0.469 nan 8.210 nan 0.000 0.464 46 N N 3.480 122.185 118.700 0.008 0.000 2.414 46 N HA -0.013 4.727 4.740 -0.001 0.000 0.189 46 N C 0.537 176.051 175.510 0.007 0.000 1.039 46 N CA 0.219 53.273 53.050 0.008 0.000 0.889 46 N CB -0.032 38.459 38.487 0.007 0.000 1.085 46 N HN 0.549 nan 8.380 nan 0.000 0.442 47 D N 2.025 122.428 120.400 0.006 0.000 2.474 47 D HA -0.090 4.550 4.640 -0.001 0.000 0.232 47 D C -0.154 176.150 176.300 0.006 0.000 1.177 47 D CA 0.491 54.494 54.000 0.005 0.000 0.876 47 D CB 0.574 41.376 40.800 0.003 0.000 1.208 47 D HN 0.268 nan 8.370 nan 0.000 0.464 48 D N 0.815 121.218 120.400 0.005 0.000 2.593 48 D HA 0.127 4.766 4.640 -0.001 0.000 0.241 48 D C -0.434 175.870 176.300 0.007 0.000 1.257 48 D CA -0.234 53.770 54.000 0.007 0.000 0.828 48 D CB -0.123 40.681 40.800 0.007 0.000 1.049 48 D HN 0.303 nan 8.370 nan 0.000 0.490 49 E N 0.214 120.416 120.200 0.004 0.000 2.283 49 E HA 0.632 4.982 4.350 -0.001 0.000 0.258 49 E C -1.341 175.260 176.600 0.001 0.000 0.893 49 E CA -0.731 55.671 56.400 0.003 0.000 0.798 49 E CB 2.066 31.765 29.700 -0.001 0.000 1.242 49 E HN 0.262 nan 8.360 nan 0.000 0.414 50 A N 2.377 125.198 122.820 0.003 0.000 2.354 50 A HA 0.765 5.084 4.320 -0.001 0.000 0.321 50 A C -0.883 176.700 177.584 -0.002 0.000 1.125 50 A CA -0.605 51.432 52.037 0.002 0.000 0.799 50 A CB 1.514 20.518 19.000 0.006 0.000 1.293 50 A HN 0.335 nan 8.150 nan 0.000 0.452 51 V N 2.537 122.448 119.914 -0.006 0.000 2.409 51 V HA 0.311 4.431 4.120 -0.001 0.000 0.290 51 V C -0.477 175.611 176.094 -0.009 0.000 1.017 51 V CA -0.090 62.203 62.300 -0.012 0.000 0.841 51 V CB 1.110 32.920 31.823 -0.021 0.000 1.003 51 V HN 0.719 nan 8.190 nan 0.000 0.426 52 I N 5.883 126.448 120.570 -0.008 0.000 2.371 52 I HA 0.398 4.567 4.170 -0.001 0.000 0.290 52 I C -0.289 175.820 176.117 -0.013 0.000 1.028 52 I CA -0.070 61.227 61.300 -0.004 0.000 1.345 52 I CB 1.071 39.076 38.000 0.007 0.000 1.407 52 I HN 0.442 nan 8.210 nan 0.000 0.501 53 I N 6.463 127.026 120.570 -0.011 0.000 2.405 53 I HA 0.272 4.442 4.170 -0.001 0.000 0.280 53 I C -0.588 175.521 176.117 -0.012 0.000 1.027 53 I CA -0.262 61.030 61.300 -0.013 0.000 1.161 53 I CB 0.912 38.907 38.000 -0.009 0.000 1.300 53 I HN 0.535 nan 8.210 nan 0.000 0.463 54 N N 3.757 122.451 118.700 -0.009 0.000 2.571 54 N HA 0.194 4.934 4.740 -0.001 0.000 0.286 54 N C -0.595 174.922 175.510 0.013 0.000 1.138 54 N CA -0.165 52.880 53.050 -0.009 0.000 0.859 54 N CB 1.640 40.123 38.487 -0.007 0.000 1.414 54 N HN 0.388 nan 8.380 nan 0.000 0.529 55 T N 1.048 115.613 114.554 0.018 0.000 2.828 55 T HA 0.187 4.536 4.350 -0.001 0.000 0.290 55 T C 0.127 174.876 174.700 0.081 0.000 1.019 55 T CA 0.097 62.237 62.100 0.066 0.000 1.031 55 T CB 0.392 69.307 68.868 0.078 0.000 1.001 55 T HN 0.452 nan 8.240 nan 0.000 0.531 56 Q N 2.025 121.935 119.800 0.183 0.000 2.490 56 Q HA 0.224 4.563 4.340 -0.001 0.000 0.397 56 Q C 1.139 177.272 176.000 0.221 0.000 0.937 56 Q CA -0.379 55.544 55.803 0.199 0.000 1.108 56 Q CB 0.595 29.466 28.738 0.222 0.000 1.336 56 Q HN 0.649 nan 8.270 nan 0.000 0.410 57 K N 1.175 121.560 120.400 -0.025 0.000 2.026 57 K HA -0.069 4.250 4.320 -0.001 0.000 0.208 57 K C 0.231 176.775 176.600 -0.094 0.000 1.048 57 K CA 1.010 57.114 56.287 -0.304 0.000 0.929 57 K CB 0.324 32.340 32.500 -0.806 0.000 0.713 57 K HN 0.198 nan 8.250 nan 0.000 0.439 58 N N 2.229 120.893 118.700 -0.060 0.000 2.767 58 N HA 0.020 4.760 4.740 -0.001 0.000 0.238 58 N C 0.070 175.624 175.510 0.072 0.000 1.083 58 N CA 0.018 53.071 53.050 0.004 0.000 0.964 58 N CB 1.544 40.028 38.487 -0.005 0.000 1.252 58 N HN 0.219 nan 8.380 nan 0.000 0.512 59 Q N 1.207 121.073 119.800 0.110 0.000 1.978 59 Q HA -0.194 4.145 4.340 -0.001 0.000 0.211 59 Q C 1.182 177.323 176.000 0.235 0.000 1.013 59 Q CA 1.762 57.678 55.803 0.187 0.000 0.869 59 Q CB -0.159 28.662 28.738 0.139 0.000 0.953 59 Q HN 0.440 nan 8.270 nan 0.000 0.415 60 N N 0.374 119.210 118.700 0.227 0.000 2.289 60 N HA -0.124 4.616 4.740 -0.001 0.000 0.184 60 N C 0.994 176.581 175.510 0.129 0.000 1.016 60 N CA 1.262 54.419 53.050 0.178 0.000 0.872 60 N CB -0.274 38.301 38.487 0.146 0.000 0.973 60 N HN 0.276 nan 8.380 nan 0.000 0.433 61 D N 0.823 121.295 120.400 0.119 0.000 2.123 61 D HA 0.016 4.656 4.640 -0.001 0.000 0.200 61 D C 1.860 178.227 176.300 0.113 0.000 0.976 61 D CA 0.981 55.049 54.000 0.113 0.000 0.831 61 D CB -0.274 40.588 40.800 0.104 0.000 0.974 61 D HN 0.213 nan 8.370 nan 0.000 0.469 62 A N 0.603 123.488 122.820 0.108 0.000 1.933 62 A HA -0.123 4.197 4.320 -0.001 0.000 0.218 62 A C 2.340 180.006 177.584 0.137 0.000 1.175 62 A CA 0.851 52.952 52.037 0.105 0.000 0.628 62 A CB -0.650 18.417 19.000 0.112 0.000 0.814 62 A HN 0.193 nan 8.150 nan 0.000 0.444 63 I N -0.597 120.066 120.570 0.156 0.000 2.202 63 I HA -0.200 3.969 4.170 -0.001 0.000 0.242 63 I C 2.329 178.509 176.117 0.106 0.000 1.091 63 I CA 1.192 62.582 61.300 0.151 0.000 1.368 63 I CB -0.385 37.679 38.000 0.107 0.000 1.058 63 I HN 0.146 nan 8.210 nan 0.000 0.410 64 V N 0.713 120.681 119.914 0.090 0.000 2.358 64 V HA -0.271 3.849 4.120 -0.001 0.000 0.246 64 V C 2.489 178.638 176.094 0.092 0.000 1.047 64 V CA 2.015 64.361 62.300 0.077 0.000 1.035 64 V CB -0.666 31.203 31.823 0.077 0.000 0.658 64 V HN 0.491 nan 8.190 nan 0.000 0.452 65 E N 0.074 120.341 120.200 0.112 0.000 2.110 65 E HA -0.230 4.120 4.350 -0.001 0.000 0.193 65 E C 2.157 178.813 176.600 0.092 0.000 0.988 65 E CA 1.863 58.334 56.400 0.118 0.000 0.804 65 E CB -0.085 29.694 29.700 0.131 0.000 0.745 65 E HN 0.618 nan 8.360 nan 0.000 0.458 66 T N 1.081 115.695 114.554 0.100 0.000 2.777 66 T HA -0.086 4.263 4.350 -0.001 0.000 0.266 66 T C 1.890 176.649 174.700 0.098 0.000 1.040 66 T CA 1.181 63.344 62.100 0.105 0.000 1.141 66 T CB -0.149 68.812 68.868 0.155 0.000 0.868 66 T HN 0.184 nan 8.240 nan 0.000 0.444 67 I N 0.899 121.525 120.570 0.093 0.000 2.163 67 I HA -0.160 4.009 4.170 -0.001 0.000 0.243 67 I C 2.237 178.386 176.117 0.054 0.000 1.085 67 I CA 1.291 62.633 61.300 0.069 0.000 1.347 67 I CB -0.409 37.618 38.000 0.045 0.000 1.044 67 I HN 0.206 nan 8.210 nan 0.000 0.408 68 L N -0.033 121.222 121.223 0.053 0.000 2.056 68 L HA -0.205 4.134 4.340 -0.001 0.000 0.207 68 L C 2.526 179.411 176.870 0.025 0.000 1.078 68 L CA 1.222 56.085 54.840 0.038 0.000 0.749 68 L CB -0.560 41.524 42.059 0.042 0.000 0.901 68 L HN 0.271 nan 8.230 nan 0.000 0.433 69 L N -1.006 120.237 121.223 0.033 0.000 2.083 69 L HA -0.241 4.099 4.340 -0.001 0.000 0.209 69 L C 2.739 179.624 176.870 0.026 0.000 1.083 69 L CA 1.035 55.889 54.840 0.022 0.000 0.752 69 L CB -0.541 41.536 42.059 0.030 0.000 0.899 69 L HN 0.400 nan 8.230 nan 0.000 0.433 70 C N -0.319 119.005 119.300 0.040 0.000 2.429 70 C HA -0.194 4.265 4.460 -0.001 0.000 0.277 70 C C 2.513 177.522 174.990 0.032 0.000 1.262 70 C CA 1.089 60.132 59.018 0.042 0.000 1.733 70 C CB -0.734 27.042 27.740 0.061 0.000 2.010 70 C HN 0.607 nan 8.230 nan 0.000 0.483 71 D N 0.680 121.098 120.400 0.029 0.000 2.117 71 D HA -0.109 4.530 4.640 -0.001 0.000 0.197 71 D C 2.132 178.441 176.300 0.016 0.000 0.987 71 D CA 1.559 55.573 54.000 0.023 0.000 0.829 71 D CB -0.087 40.726 40.800 0.022 0.000 0.961 71 D HN 0.401 nan 8.370 nan 0.000 0.460 72 A N -0.089 122.736 122.820 0.009 0.000 1.933 72 A HA -0.081 4.238 4.320 -0.001 0.000 0.218 72 A C 2.324 179.912 177.584 0.005 0.000 1.175 72 A CA 0.997 53.034 52.037 -0.000 0.000 0.628 72 A CB -0.754 18.234 19.000 -0.019 0.000 0.814 72 A HN 0.363 nan 8.150 nan 0.000 0.444 73 L N -1.167 120.062 121.223 0.010 0.000 2.044 73 L HA -0.139 4.200 4.340 -0.001 0.000 0.205 73 L C 2.854 179.733 176.870 0.015 0.000 1.075 73 L CA 0.885 55.732 54.840 0.013 0.000 0.747 73 L CB -0.448 41.620 42.059 0.016 0.000 0.903 73 L HN 0.235 nan 8.230 nan 0.000 0.435 74 R N 0.093 120.604 120.500 0.018 0.000 2.091 74 R HA -0.197 4.143 4.340 -0.001 0.000 0.238 74 R C 1.544 177.854 176.300 0.016 0.000 1.136 74 R CA 1.471 57.582 56.100 0.019 0.000 0.959 74 R CB -1.038 29.276 30.300 0.022 0.000 0.856 74 R HN 0.294 nan 8.270 nan 0.000 0.437 75 D N 0.595 121.005 120.400 0.015 0.000 2.390 75 D HA -0.100 4.540 4.640 -0.001 0.000 0.235 75 D C 0.678 176.987 176.300 0.014 0.000 1.040 75 D CA 0.563 54.572 54.000 0.014 0.000 0.923 75 D CB 0.105 40.914 40.800 0.015 0.000 0.886 75 D HN 0.289 nan 8.370 nan 0.000 0.532 76 E N -1.779 118.428 120.200 0.013 0.000 2.810 76 E HA 0.257 4.607 4.350 -0.001 0.000 0.214 76 E C 0.922 177.530 176.600 0.012 0.000 0.980 76 E CA 0.336 56.743 56.400 0.012 0.000 1.159 76 E CB 0.389 30.096 29.700 0.011 0.000 1.047 76 E HN 0.227 nan 8.360 nan 0.000 0.484 77 G N 0.541 109.349 108.800 0.012 0.000 2.254 77 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.225 77 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.225 77 G C 0.383 175.290 174.900 0.012 0.000 1.003 77 G CA 0.100 45.207 45.100 0.012 0.000 0.622 77 G HN 0.164 nan 8.290 nan 0.000 0.507 78 V N 1.666 121.588 119.914 0.013 0.000 2.506 78 V HA 0.165 4.284 4.120 -0.001 0.000 0.296 78 V C 1.663 177.766 176.094 0.015 0.000 1.004 78 V CA 1.592 63.900 62.300 0.013 0.000 1.150 78 V CB 1.094 32.925 31.823 0.014 0.000 0.911 78 V HN 0.408 nan 8.190 nan 0.000 0.476 79 K N 2.921 123.329 120.400 0.014 0.000 2.166 79 K HA 0.114 4.434 4.320 -0.001 0.000 0.201 79 K C 0.817 177.428 176.600 0.018 0.000 1.052 79 K CA 0.842 57.138 56.287 0.015 0.000 0.969 79 K CB 0.161 32.668 32.500 0.013 0.000 0.761 79 K HN 0.598 nan 8.250 nan 0.000 0.459 80 K N 0.882 121.291 120.400 0.015 0.000 2.426 80 K HA 0.386 4.705 4.320 -0.001 0.000 0.254 80 K C -1.349 175.260 176.600 0.015 0.000 0.936 80 K CA -0.321 55.975 56.287 0.016 0.000 0.801 80 K CB 0.983 33.490 32.500 0.011 0.000 1.139 80 K HN -0.099 nan 8.250 nan 0.000 0.424 81 I N 3.311 123.894 120.570 0.021 0.000 2.418 81 I HA 0.207 4.376 4.170 -0.001 0.000 0.287 81 I C -0.516 175.610 176.117 0.016 0.000 1.008 81 I CA -0.717 60.595 61.300 0.020 0.000 1.104 81 I CB 2.255 40.274 38.000 0.032 0.000 1.264 81 I HN 0.522 nan 8.210 nan 0.000 0.438 82 T N 6.942 121.496 114.554 -0.000 0.000 2.771 82 T HA 0.447 4.797 4.350 -0.001 0.000 0.281 82 T C -0.551 174.132 174.700 -0.027 0.000 0.982 82 T CA -0.359 61.730 62.100 -0.018 0.000 0.978 82 T CB 1.401 70.250 68.868 -0.033 0.000 0.930 82 T HN 0.237 nan 8.240 nan 0.000 0.447 83 L N 5.453 126.650 121.223 -0.045 0.000 2.272 83 L HA 0.632 4.972 4.340 -0.001 0.000 0.289 83 L C -0.917 175.890 176.870 -0.105 0.000 1.032 83 L CA -0.409 54.394 54.840 -0.061 0.000 0.810 83 L CB 0.995 43.013 42.059 -0.068 0.000 1.205 83 L HN 0.403 nan 8.230 nan 0.000 0.422 84 V N 5.709 125.575 119.914 -0.080 0.000 2.311 84 V HA 0.676 4.795 4.120 -0.001 0.000 0.275 84 V C 0.368 176.421 176.094 -0.068 0.000 1.022 84 V CA -0.240 62.007 62.300 -0.088 0.000 0.830 84 V CB 0.972 32.757 31.823 -0.062 0.000 1.012 84 V HN 0.930 nan 8.190 nan 0.000 0.452 85 A N 6.973 129.738 122.820 -0.091 0.000 2.644 85 A HA 0.665 4.985 4.320 -0.001 0.000 0.343 85 A C -1.612 175.960 177.584 -0.019 0.000 1.324 85 A CA -1.445 50.563 52.037 -0.049 0.000 0.846 85 A CB 0.705 19.655 19.000 -0.082 0.000 1.128 85 A HN 0.605 nan 8.150 nan 0.000 0.484 86 P HA -0.223 nan 4.420 nan 0.000 0.216 86 P C 0.111 177.513 177.300 0.170 0.000 1.167 86 P CA 1.602 64.762 63.100 0.101 0.000 0.914 86 P CB -0.020 31.751 31.700 0.118 0.000 0.793 87 Y N -0.221 120.095 120.300 0.026 0.000 2.342 87 Y HA 0.512 5.061 4.550 -0.001 0.000 0.338 87 Y C -0.715 175.156 175.900 -0.049 0.000 0.965 87 Y CA -1.543 56.498 58.100 -0.098 0.000 1.159 87 Y CB 0.463 38.910 38.460 -0.022 0.000 1.157 87 Y HN -0.251 nan 8.280 nan 0.000 0.486 88 L N 6.754 127.626 121.223 -0.585 0.000 2.272 88 L HA 0.792 5.132 4.340 -0.001 0.000 0.289 88 L C -0.295 176.255 176.870 -0.534 0.000 1.032 88 L CA -0.257 54.381 54.840 -0.337 0.000 0.810 88 L CB 0.594 42.587 42.059 -0.110 0.000 1.205 88 L HN 0.788 nan 8.230 nan 0.000 0.422 89 A N 3.568 126.267 122.820 -0.200 0.000 2.272 89 A HA 0.441 4.760 4.320 -0.001 0.000 0.275 89 A C -0.101 177.537 177.584 0.090 0.000 1.096 89 A CA -0.113 51.860 52.037 -0.106 0.000 0.822 89 A CB -0.179 18.861 19.000 0.067 0.000 1.088 89 A HN 0.851 nan 8.150 nan 0.000 0.495 90 Y N -2.223 118.085 120.300 0.012 0.000 4.236 90 Y HA -0.279 4.271 4.550 -0.001 0.000 0.220 90 Y C 1.319 177.230 175.900 0.018 0.000 1.115 90 Y CA 1.058 59.166 58.100 0.014 0.000 1.811 90 Y CB -1.774 36.699 38.460 0.023 0.000 1.581 90 Y HN 0.874 nan 8.280 nan 0.000 0.643 91 A N -0.815 122.064 122.820 0.098 0.000 2.564 91 A HA 0.315 4.634 4.320 -0.001 0.000 0.279 91 A C 1.837 179.475 177.584 0.090 0.000 1.232 91 A CA 0.259 52.368 52.037 0.119 0.000 0.950 91 A CB -0.061 19.025 19.000 0.144 0.000 1.138 91 A HN 0.425 nan 8.150 nan 0.000 0.526 92 R N 0.019 120.538 120.500 0.031 0.000 2.092 92 R HA -0.020 4.319 4.340 -0.001 0.000 0.231 92 R C 0.317 176.663 176.300 0.077 0.000 1.119 92 R CA 1.206 57.303 56.100 -0.004 0.000 0.970 92 R CB -0.003 30.222 30.300 -0.124 0.000 0.864 92 R HN 0.628 nan 8.270 nan 0.000 0.440 93 Q N -0.619 119.242 119.800 0.102 0.000 2.257 93 Q HA 0.095 4.435 4.340 -0.001 0.000 0.262 93 Q C -0.517 175.634 176.000 0.252 0.000 0.997 93 Q CA -0.611 55.315 55.803 0.206 0.000 0.873 93 Q CB 1.942 30.793 28.738 0.189 0.000 1.312 93 Q HN -0.018 nan 8.270 nan 0.000 0.450 94 D N 0.211 120.798 120.400 0.312 0.000 2.301 94 D HA 0.009 4.649 4.640 -0.001 0.000 0.206 94 D C -0.158 176.329 176.300 0.310 0.000 0.979 94 D CA 0.959 55.151 54.000 0.320 0.000 0.874 94 D CB 0.699 41.649 40.800 0.250 0.000 0.968 94 D HN 0.493 nan 8.370 nan 0.000 0.510 95 K N -1.257 119.301 120.400 0.263 0.000 2.395 95 K HA 0.368 4.687 4.320 -0.001 0.000 0.272 95 K C -0.763 175.985 176.600 0.247 0.000 0.984 95 K CA -0.884 55.514 56.287 0.185 0.000 0.816 95 K CB 1.075 33.618 32.500 0.070 0.000 1.504 95 K HN -0.321 nan 8.250 nan 0.000 0.375 96 K N 0.229 120.719 120.400 0.150 0.000 2.174 96 K HA 0.307 4.626 4.320 -0.001 0.000 0.275 96 K C -0.476 176.249 176.600 0.210 0.000 1.015 96 K CA -0.362 56.055 56.287 0.217 0.000 0.933 96 K CB 0.426 32.989 32.500 0.105 0.000 1.025 96 K HN 0.354 nan 8.250 nan 0.000 0.463 97 F N 0.652 120.613 119.950 0.018 0.000 2.661 97 F HA 0.258 4.784 4.527 -0.001 0.000 0.306 97 F C -0.031 175.776 175.800 0.012 0.000 1.094 97 F CA -0.395 57.615 58.000 0.017 0.000 1.254 97 F CB 0.424 39.435 39.000 0.018 0.000 1.040 97 F HN 0.418 nan 8.300 nan 0.000 0.562 98 N N 0.136 118.943 118.700 0.179 0.000 2.815 98 N HA 0.170 4.910 4.740 -0.001 0.000 0.253 98 N C -3.063 172.488 175.510 0.068 0.000 1.202 98 N CA -0.964 52.147 53.050 0.101 0.000 0.925 98 N CB 2.719 41.260 38.487 0.091 0.000 1.622 98 N HN -0.301 nan 8.380 nan 0.000 0.497 99 P HA 0.128 nan 4.420 nan 0.000 0.272 99 P C 0.715 178.030 177.300 0.026 0.000 1.223 99 P CA 0.705 63.822 63.100 0.029 0.000 0.784 99 P CB 0.628 32.340 31.700 0.020 0.000 0.923 100 G N 0.769 109.580 108.800 0.019 0.000 2.205 100 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.261 100 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.261 100 G C 0.129 175.037 174.900 0.013 0.000 0.980 100 G CA 0.025 45.132 45.100 0.012 0.000 0.632 100 G HN 0.609 nan 8.290 nan 0.000 0.533 101 E N 0.162 120.377 120.200 0.025 0.000 2.322 101 E HA 0.668 5.018 4.350 -0.001 0.000 0.257 101 E C 0.531 177.138 176.600 0.012 0.000 1.155 101 E CA -0.055 56.361 56.400 0.027 0.000 0.936 101 E CB 1.191 30.926 29.700 0.058 0.000 1.130 101 E HN 0.640 nan 8.360 nan 0.000 0.465 102 A N 0.894 123.715 122.820 0.001 0.000 2.350 102 A HA 0.602 4.922 4.320 -0.001 0.000 0.318 102 A C -0.616 176.951 177.584 -0.029 0.000 1.132 102 A CA -0.683 51.336 52.037 -0.029 0.000 0.811 102 A CB 0.754 19.722 19.000 -0.054 0.000 1.313 102 A HN 0.516 nan 8.150 nan 0.000 0.454 103 I N 2.262 122.781 120.570 -0.086 0.000 2.412 103 I HA 0.096 4.265 4.170 -0.001 0.000 0.279 103 I C 1.499 177.498 176.117 -0.198 0.000 1.063 103 I CA -0.102 61.122 61.300 -0.126 0.000 1.193 103 I CB 1.211 39.087 38.000 -0.208 0.000 1.370 103 I HN 0.876 nan 8.210 nan 0.000 0.479 104 S N 5.016 120.650 115.700 -0.109 0.000 2.372 104 S HA -0.251 4.218 4.470 -0.001 0.000 0.227 104 S C 1.826 176.332 174.600 -0.156 0.000 1.044 104 S CA 1.159 59.288 58.200 -0.118 0.000 1.050 104 S CB -0.270 62.948 63.200 0.029 0.000 0.901 104 S HN 0.630 nan 8.310 nan 0.000 0.447 105 I N 2.355 122.851 120.570 -0.124 0.000 2.493 105 I HA -0.014 4.155 4.170 -0.001 0.000 0.254 105 I C 2.604 178.494 176.117 -0.378 0.000 1.160 105 I CA 0.961 62.194 61.300 -0.112 0.000 1.445 105 I CB -0.552 37.466 38.000 0.030 0.000 1.086 105 I HN 0.336 nan 8.210 nan 0.000 0.433 106 R N 0.529 120.621 120.500 -0.680 0.000 2.066 106 R HA -0.128 4.212 4.340 -0.001 0.000 0.232 106 R C 2.258 178.287 176.300 -0.452 0.000 1.131 106 R CA 1.533 57.105 56.100 -0.879 0.000 0.955 106 R CB -0.456 29.229 30.300 -1.024 0.000 0.851 106 R HN 0.383 nan 8.270 nan 0.000 0.432 107 A N 1.036 123.647 122.820 -0.349 0.000 1.902 107 A HA -0.099 4.220 4.320 -0.001 0.000 0.217 107 A C 2.190 179.597 177.584 -0.295 0.000 1.181 107 A CA 1.222 53.097 52.037 -0.269 0.000 0.623 107 A CB -0.449 18.411 19.000 -0.233 0.000 0.818 107 A HN 0.368 nan 8.150 nan 0.000 0.443 108 L N -1.053 119.975 121.223 -0.324 0.000 2.179 108 L HA -0.068 4.272 4.340 -0.001 0.000 0.208 108 L C 3.020 179.604 176.870 -0.478 0.000 1.096 108 L CA 0.731 55.316 54.840 -0.425 0.000 0.779 108 L CB -0.490 41.376 42.059 -0.322 0.000 0.922 108 L HN 0.408 nan 8.230 nan 0.000 0.443 109 A N 0.410 122.983 122.820 -0.412 0.000 1.940 109 A HA -0.236 4.083 4.320 -0.001 0.000 0.219 109 A C 2.320 179.693 177.584 -0.351 0.000 1.176 109 A CA 1.709 53.326 52.037 -0.700 0.000 0.631 109 A CB -0.329 17.902 19.000 -1.281 0.000 0.814 109 A HN 0.310 nan 8.150 nan 0.000 0.446 110 K N -0.511 119.724 120.400 -0.274 0.000 2.057 110 K HA -0.054 4.265 4.320 -0.001 0.000 0.207 110 K C 1.756 178.290 176.600 -0.110 0.000 1.049 110 K CA 1.591 57.788 56.287 -0.151 0.000 0.931 110 K CB -0.322 32.094 32.500 -0.139 0.000 0.714 110 K HN 0.563 nan 8.250 nan 0.000 0.440 111 I N -0.261 120.194 120.570 -0.192 0.000 2.286 111 I HA -0.264 3.905 4.170 -0.001 0.000 0.245 111 I C 1.906 177.994 176.117 -0.050 0.000 1.104 111 I CA 1.322 62.522 61.300 -0.167 0.000 1.397 111 I CB -0.330 37.498 38.000 -0.286 0.000 1.072 111 I HN 0.184 nan 8.210 nan 0.000 0.417 112 Y N 0.765 121.098 120.300 0.056 0.000 2.128 112 Y HA -0.258 4.291 4.550 -0.001 0.000 0.284 112 Y C 2.894 178.893 175.900 0.165 0.000 1.154 112 Y CA 1.105 59.298 58.100 0.155 0.000 1.149 112 Y CB -0.338 38.322 38.460 0.333 0.000 0.976 112 Y HN 0.092 nan 8.280 nan 0.000 0.505 113 S N -0.210 115.673 115.700 0.306 0.000 2.469 113 S HA -0.205 4.265 4.470 -0.001 0.000 0.238 113 S C 1.542 176.230 174.600 0.147 0.000 0.998 113 S CA 1.426 59.765 58.200 0.233 0.000 0.957 113 S CB -0.468 62.831 63.200 0.166 0.000 0.764 113 S HN 0.565 nan 8.310 nan 0.000 0.514 114 N N 0.912 119.679 118.700 0.112 0.000 2.432 114 N HA 0.089 4.828 4.740 -0.001 0.000 0.174 114 N C 1.709 177.268 175.510 0.082 0.000 1.037 114 N CA 0.602 53.696 53.050 0.074 0.000 0.892 114 N CB 0.084 38.592 38.487 0.035 0.000 1.049 114 N HN 0.528 nan 8.380 nan 0.000 0.442 115 I N -0.968 119.668 120.570 0.111 0.000 3.645 115 I HA 0.223 4.393 4.170 -0.001 0.000 0.300 115 I C 0.124 176.310 176.117 0.115 0.000 1.260 115 I CA -0.294 61.069 61.300 0.105 0.000 1.365 115 I CB 0.325 38.390 38.000 0.107 0.000 1.077 115 I HN -0.131 nan 8.210 nan 0.000 0.439 116 V N -1.999 118.002 119.914 0.146 0.000 3.001 116 V HA 0.519 4.638 4.120 -0.001 0.000 0.314 116 V C -0.254 175.905 176.094 0.110 0.000 1.099 116 V CA -0.605 61.764 62.300 0.115 0.000 0.989 116 V CB 2.007 33.897 31.823 0.111 0.000 1.040 116 V HN 0.037 nan 8.190 nan 0.000 0.434 117 D N 0.659 121.104 120.400 0.074 0.000 2.346 117 D HA 0.175 4.814 4.640 -0.001 0.000 0.206 117 D C 0.341 176.676 176.300 0.059 0.000 1.001 117 D CA 0.759 54.799 54.000 0.067 0.000 0.871 117 D CB 0.909 41.736 40.800 0.044 0.000 0.943 117 D HN 0.666 nan 8.370 nan 0.000 0.518 118 K N 0.496 120.920 120.400 0.040 0.000 2.557 118 K HA 0.351 4.671 4.320 -0.001 0.000 0.261 118 K C -2.233 174.340 176.600 -0.046 0.000 0.932 118 K CA -0.718 55.570 56.287 0.002 0.000 0.829 118 K CB 2.102 34.587 32.500 -0.025 0.000 1.358 118 K HN -0.121 nan 8.250 nan 0.000 0.430 119 L N 5.432 126.586 121.223 -0.116 0.000 2.381 119 L HA 0.606 4.945 4.340 -0.001 0.000 0.274 119 L C -1.620 175.005 176.870 -0.408 0.000 0.988 119 L CA -0.354 54.340 54.840 -0.242 0.000 0.824 119 L CB 1.486 43.388 42.059 -0.262 0.000 1.263 119 L HN 0.637 nan 8.230 nan 0.000 0.410 120 I N 3.856 124.219 120.570 -0.346 0.000 2.474 120 I HA 0.608 4.777 4.170 -0.001 0.000 0.294 120 I C -0.202 175.721 176.117 -0.322 0.000 1.005 120 I CA -0.406 60.683 61.300 -0.352 0.000 1.113 120 I CB 2.213 40.086 38.000 -0.211 0.000 1.289 120 I HN 0.621 nan 8.210 nan 0.000 0.436 121 T N 5.887 120.247 114.554 -0.323 0.000 2.868 121 T HA 0.581 4.930 4.350 -0.001 0.000 0.306 121 T C -1.255 173.420 174.700 -0.041 0.000 1.224 121 T CA -0.489 61.507 62.100 -0.174 0.000 1.012 121 T CB 1.397 70.147 68.868 -0.198 0.000 1.221 121 T HN 0.211 nan 8.240 nan 0.000 0.499 122 I N 3.562 124.168 120.570 0.061 0.000 2.359 122 I HA 0.364 4.533 4.170 -0.001 0.000 0.294 122 I C 0.414 176.655 176.117 0.207 0.000 0.987 122 I CA -0.614 60.758 61.300 0.119 0.000 1.225 122 I CB 0.384 38.453 38.000 0.115 0.000 1.366 122 I HN 0.897 nan 8.210 nan 0.000 0.466 123 N N 4.383 123.173 118.700 0.150 0.000 2.629 123 N HA -0.165 4.574 4.740 -0.001 0.000 0.278 123 N C -2.619 173.032 175.510 0.236 0.000 1.102 123 N CA 0.022 53.159 53.050 0.145 0.000 0.759 123 N CB -1.099 37.352 38.487 -0.060 0.000 0.911 123 N HN 0.419 nan 8.380 nan 0.000 0.553 124 P HA 0.012 nan 4.420 nan 0.000 0.272 124 P C 0.553 177.941 177.300 0.145 0.000 1.223 124 P CA -0.115 63.066 63.100 0.135 0.000 0.784 124 P CB 0.700 32.464 31.700 0.106 0.000 0.923 125 H N 0.583 119.704 119.070 0.085 0.000 2.363 125 H HA 0.007 4.562 4.556 -0.001 0.000 0.301 125 H C 0.365 175.726 175.328 0.055 0.000 1.074 125 H CA 1.471 57.581 56.048 0.104 0.000 1.354 125 H CB 0.410 30.223 29.762 0.085 0.000 1.397 125 H HN 0.226 nan 8.280 nan 0.000 0.516 126 E N -0.003 120.269 120.200 0.121 0.000 2.114 126 E HA 0.099 4.449 4.350 -0.001 0.000 0.266 126 E C 0.477 177.020 176.600 -0.095 0.000 0.896 126 E CA 0.022 56.438 56.400 0.026 0.000 0.750 126 E CB 1.386 31.181 29.700 0.160 0.000 1.121 126 E HN 0.536 nan 8.360 nan 0.000 0.413 127 T N 0.880 115.261 114.554 -0.290 0.000 2.962 127 T HA -0.094 4.255 4.350 -0.001 0.000 0.270 127 T C 1.192 175.700 174.700 -0.320 0.000 1.088 127 T CA 0.819 62.665 62.100 -0.424 0.000 1.127 127 T CB -0.084 68.459 68.868 -0.543 0.000 0.883 127 T HN 0.404 nan 8.240 nan 0.000 0.493 128 H N 1.612 120.634 119.070 -0.080 0.000 2.546 128 H HA 0.191 4.746 4.556 -0.001 0.000 0.277 128 H C 2.294 177.565 175.328 -0.095 0.000 1.004 128 H CA 0.766 56.764 56.048 -0.084 0.000 1.231 128 H CB -0.461 29.259 29.762 -0.070 0.000 1.382 128 H HN 0.619 nan 8.280 nan 0.000 0.580 129 I N 0.349 120.961 120.570 0.069 0.000 2.657 129 I HA -0.255 3.915 4.170 -0.001 0.000 0.261 129 I C 2.144 178.292 176.117 0.052 0.000 1.212 129 I CA 1.415 62.830 61.300 0.192 0.000 1.453 129 I CB -0.391 37.732 38.000 0.204 0.000 1.092 129 I HN 0.098 nan 8.210 nan 0.000 0.452 130 K N 1.044 121.273 120.400 -0.284 0.000 2.280 130 K HA -0.166 4.153 4.320 -0.001 0.000 0.202 130 K C 1.082 177.699 176.600 0.029 0.000 1.047 130 K CA 1.594 57.667 56.287 -0.357 0.000 0.942 130 K CB -0.482 31.902 32.500 -0.194 0.000 0.739 130 K HN 0.344 nan 8.250 nan 0.000 0.457 131 D N 0.664 121.008 120.400 -0.094 0.000 2.263 131 D HA -0.119 4.520 4.640 -0.001 0.000 0.208 131 D C 1.223 177.401 176.300 -0.203 0.000 0.971 131 D CA 0.941 54.825 54.000 -0.194 0.000 0.867 131 D CB -0.132 40.443 40.800 -0.374 0.000 0.929 131 D HN 0.299 nan 8.370 nan 0.000 0.492 132 F N -0.340 119.636 119.950 0.043 0.000 2.710 132 F HA 0.124 4.650 4.527 -0.001 0.000 0.298 132 F C 0.763 176.470 175.800 -0.154 0.000 1.137 132 F CA -0.031 57.917 58.000 -0.087 0.000 1.444 132 F CB -0.235 38.647 39.000 -0.196 0.000 1.111 132 F HN -0.236 nan 8.300 nan 0.000 0.580 133 F N 0.023 120.046 119.950 0.121 0.000 2.379 133 F HA 0.294 4.820 4.527 -0.001 0.000 0.332 133 F C 1.385 177.249 175.800 0.107 0.000 1.096 133 F CA -0.755 57.325 58.000 0.134 0.000 1.105 133 F CB 0.943 40.038 39.000 0.158 0.000 1.189 133 F HN -0.241 nan 8.300 nan 0.000 0.515 134 T N 0.219 114.937 114.554 0.274 0.000 3.215 134 T HA 0.473 4.822 4.350 -0.001 0.000 0.271 134 T C -0.154 174.659 174.700 0.188 0.000 1.012 134 T CA -0.158 62.051 62.100 0.181 0.000 0.899 134 T CB -1.194 67.743 68.868 0.114 0.000 1.089 134 T HN 0.452 nan 8.240 nan 0.000 0.552 135 I N -3.197 117.530 120.570 0.262 0.000 3.074 135 I HA 0.745 4.915 4.170 -0.001 0.000 0.310 135 I C -3.143 173.095 176.117 0.201 0.000 1.153 135 I CA -3.452 57.972 61.300 0.206 0.000 0.993 135 I CB 1.179 39.311 38.000 0.220 0.000 1.237 135 I HN -0.334 nan 8.210 nan 0.000 0.443 136 P HA 0.099 nan 4.420 nan 0.000 0.263 136 P C -1.319 176.027 177.300 0.076 0.000 1.195 136 P CA 0.551 63.703 63.100 0.086 0.000 0.762 136 P CB -0.022 31.694 31.700 0.027 0.000 0.799 137 F N 5.632 125.527 119.950 -0.092 0.000 2.359 137 F HA 0.378 4.904 4.527 -0.001 0.000 0.369 137 F C -0.798 174.938 175.800 -0.108 0.000 1.084 137 F CA -0.906 56.974 58.000 -0.200 0.000 1.096 137 F CB 0.428 39.234 39.000 -0.323 0.000 1.335 137 F HN 0.076 nan 8.300 nan 0.000 0.457 138 I N 6.776 127.082 120.570 -0.439 0.000 2.392 138 I HA 0.254 4.423 4.170 -0.001 0.000 0.295 138 I C -0.750 175.082 176.117 -0.476 0.000 0.985 138 I CA -0.919 60.126 61.300 -0.425 0.000 1.221 138 I CB 0.827 38.643 38.000 -0.306 0.000 1.366 138 I HN 0.501 nan 8.210 nan 0.000 0.467 139 Y N 2.502 122.653 120.300 -0.247 0.000 2.391 139 Y HA 0.852 5.402 4.550 -0.001 0.000 0.341 139 Y C 0.147 175.994 175.900 -0.089 0.000 0.965 139 Y CA -1.199 56.788 58.100 -0.188 0.000 1.067 139 Y CB 1.101 39.511 38.460 -0.084 0.000 1.199 139 Y HN 0.626 nan 8.280 nan 0.000 0.450 140 G N 0.988 109.801 108.800 0.022 0.000 2.461 140 G HA2 0.430 4.389 3.960 -0.001 0.000 0.329 140 G HA3 0.430 4.389 3.960 -0.001 0.000 0.329 140 G C -1.766 173.180 174.900 0.077 0.000 1.170 140 G CA -0.703 44.403 45.100 0.010 0.000 0.935 140 G HN 0.669 nan 8.290 nan 0.000 0.492 141 D N -0.524 119.910 120.400 0.056 0.000 2.391 141 D HA 0.547 5.187 4.640 -0.001 0.000 0.245 141 D C 0.652 176.961 176.300 0.015 0.000 1.069 141 D CA -0.304 53.732 54.000 0.060 0.000 0.831 141 D CB 1.779 42.636 40.800 0.095 0.000 1.204 141 D HN 0.335 nan 8.370 nan 0.000 0.503 142 A N 3.047 125.853 122.820 -0.023 0.000 2.303 142 A HA 0.141 4.460 4.320 -0.001 0.000 0.217 142 A C 1.901 179.465 177.584 -0.034 0.000 1.205 142 A CA 0.041 52.054 52.037 -0.039 0.000 0.875 142 A CB -0.019 18.936 19.000 -0.075 0.000 0.910 142 A HN 0.480 nan 8.150 nan 0.000 0.501 143 V N 1.027 120.923 119.914 -0.031 0.000 2.324 143 V HA -0.189 3.930 4.120 -0.001 0.000 0.250 143 V C -0.207 175.928 176.094 0.067 0.000 1.060 143 V CA 2.689 64.994 62.300 0.009 0.000 1.042 143 V CB -1.353 30.503 31.823 0.055 0.000 0.650 143 V HN 0.363 nan 8.190 nan 0.000 0.450 144 P HA -0.145 nan 4.420 nan 0.000 0.216 144 P C 1.588 178.918 177.300 0.050 0.000 1.150 144 P CA 1.279 64.411 63.100 0.053 0.000 0.837 144 P CB -0.014 31.707 31.700 0.035 0.000 0.786 145 K N -0.868 119.555 120.400 0.039 0.000 2.148 145 K HA -0.006 4.313 4.320 -0.001 0.000 0.204 145 K C 1.913 178.556 176.600 0.072 0.000 1.050 145 K CA 1.002 57.314 56.287 0.041 0.000 0.942 145 K CB -0.950 31.559 32.500 0.016 0.000 0.724 145 K HN 0.108 nan 8.250 nan 0.000 0.446 146 L N -0.472 120.802 121.223 0.085 0.000 2.072 146 L HA -0.103 4.237 4.340 -0.001 0.000 0.205 146 L C 2.328 179.309 176.870 0.185 0.000 1.079 146 L CA 1.195 56.127 54.840 0.153 0.000 0.752 146 L CB -0.580 41.588 42.059 0.182 0.000 0.906 146 L HN 0.149 nan 8.230 nan 0.000 0.436 147 A N 0.132 123.041 122.820 0.149 0.000 1.883 147 A HA -0.259 4.060 4.320 -0.001 0.000 0.217 147 A C 2.144 179.682 177.584 -0.077 0.000 1.186 147 A CA 1.917 53.947 52.037 -0.012 0.000 0.624 147 A CB -0.536 18.508 19.000 0.074 0.000 0.822 147 A HN 0.430 nan 8.150 nan 0.000 0.444 148 E N -2.025 118.178 120.200 0.006 0.000 2.204 148 E HA -0.193 4.156 4.350 -0.001 0.000 0.195 148 E C 1.675 178.279 176.600 0.006 0.000 0.990 148 E CA 1.253 57.652 56.400 -0.002 0.000 0.821 148 E CB -0.239 29.474 29.700 0.023 0.000 0.750 148 E HN 0.823 nan 8.360 nan 0.000 0.477 149 Y N 0.011 120.267 120.300 -0.073 0.000 2.395 149 Y HA -0.121 4.428 4.550 -0.001 0.000 0.293 149 Y C 1.897 177.736 175.900 -0.101 0.000 1.123 149 Y CA 1.089 59.152 58.100 -0.061 0.000 1.227 149 Y CB 0.295 38.741 38.460 -0.022 0.000 1.012 149 Y HN 0.004 nan 8.280 nan 0.000 0.552 150 V N -1.100 118.711 119.914 -0.173 0.000 3.307 150 V HA -0.006 4.113 4.120 -0.001 0.000 0.253 150 V C 2.026 177.942 176.094 -0.296 0.000 1.149 150 V CA 1.079 63.197 62.300 -0.304 0.000 1.112 150 V CB -0.505 31.030 31.823 -0.481 0.000 0.777 150 V HN 0.360 nan 8.190 nan 0.000 0.464 151 K N 1.709 121.954 120.400 -0.258 0.000 2.286 151 K HA -0.289 4.030 4.320 -0.001 0.000 0.203 151 K C 1.649 178.160 176.600 -0.148 0.000 1.045 151 K CA 2.400 58.578 56.287 -0.182 0.000 0.935 151 K CB -0.671 31.752 32.500 -0.128 0.000 0.737 151 K HN 0.564 nan 8.250 nan 0.000 0.460 152 D N 1.728 122.023 120.400 -0.176 0.000 2.183 152 D HA -0.128 4.512 4.640 -0.001 0.000 0.203 152 D C 1.096 177.306 176.300 -0.151 0.000 0.969 152 D CA 0.989 54.893 54.000 -0.161 0.000 0.842 152 D CB 0.214 40.890 40.800 -0.206 0.000 0.957 152 D HN 0.370 nan 8.370 nan 0.000 0.484 153 K N 0.034 120.330 120.400 -0.173 0.000 2.564 153 K HA 0.232 4.551 4.320 -0.001 0.000 0.205 153 K C -0.434 176.117 176.600 -0.082 0.000 1.053 153 K CA -0.281 55.931 56.287 -0.124 0.000 1.072 153 K CB 0.514 32.930 32.500 -0.139 0.000 0.822 153 K HN 0.189 nan 8.250 nan 0.000 0.497 154 L N 1.424 122.596 121.223 -0.084 0.000 2.401 154 L HA 0.356 4.695 4.340 -0.001 0.000 0.266 154 L C -1.041 175.808 176.870 -0.036 0.000 0.991 154 L CA -1.044 53.767 54.840 -0.047 0.000 0.818 154 L CB 2.246 44.273 42.059 -0.054 0.000 1.321 154 L HN 0.035 nan 8.230 nan 0.000 0.413 155 N N 2.009 120.701 118.700 -0.013 0.000 2.462 155 N HA 0.110 4.849 4.740 -0.001 0.000 0.242 155 N C -0.387 175.125 175.510 0.004 0.000 1.010 155 N CA -0.043 53.002 53.050 -0.008 0.000 0.939 155 N CB 0.495 38.979 38.487 -0.004 0.000 1.127 155 N HN 0.515 nan 8.380 nan 0.000 0.509 156 D N 2.367 122.768 120.400 0.002 0.000 2.890 156 D HA -0.136 4.503 4.640 -0.001 0.000 0.226 156 D C -2.306 174.012 176.300 0.030 0.000 1.207 156 D CA 0.164 54.173 54.000 0.014 0.000 0.764 156 D CB -0.139 40.668 40.800 0.013 0.000 0.948 156 D HN 0.478 nan 8.370 nan 0.000 0.404 157 P HA 0.323 nan 4.420 nan 0.000 0.278 157 P C 0.189 177.548 177.300 0.099 0.000 1.266 157 P CA -0.605 62.539 63.100 0.073 0.000 0.807 157 P CB 0.799 32.550 31.700 0.084 0.000 1.094 158 I N 0.609 121.249 120.570 0.118 0.000 2.354 158 I HA 0.219 4.388 4.170 -0.001 0.000 0.292 158 I C 0.028 176.255 176.117 0.183 0.000 0.989 158 I CA -1.130 60.246 61.300 0.126 0.000 1.188 158 I CB 1.853 39.906 38.000 0.088 0.000 1.342 158 I HN -0.019 nan 8.210 nan 0.000 0.457 159 V N 7.692 127.740 119.914 0.225 0.000 2.385 159 V HA 0.354 4.473 4.120 -0.001 0.000 0.269 159 V C 0.137 176.346 176.094 0.190 0.000 1.043 159 V CA -0.328 62.126 62.300 0.256 0.000 0.906 159 V CB 1.193 33.205 31.823 0.315 0.000 0.995 159 V HN 0.484 nan 8.190 nan 0.000 0.467 160 L N 4.127 125.414 121.223 0.106 0.000 2.334 160 L HA 0.814 5.153 4.340 -0.001 0.000 0.276 160 L C 0.293 177.200 176.870 0.062 0.000 1.014 160 L CA -0.597 54.300 54.840 0.096 0.000 0.815 160 L CB 1.971 44.069 42.059 0.065 0.000 1.268 160 L HN 0.695 nan 8.230 nan 0.000 0.428 161 A N 3.581 126.478 122.820 0.128 0.000 2.292 161 A HA 0.578 4.897 4.320 -0.001 0.000 0.319 161 A C -2.037 175.621 177.584 0.122 0.000 1.206 161 A CA -1.513 50.595 52.037 0.118 0.000 0.835 161 A CB 0.817 19.905 19.000 0.146 0.000 1.164 161 A HN 0.568 nan 8.150 nan 0.000 0.505 162 P HA -0.096 nan 4.420 nan 0.000 0.220 162 P C -0.372 176.993 177.300 0.108 0.000 1.144 162 P CA 2.024 65.167 63.100 0.073 0.000 0.800 162 P CB 0.011 31.742 31.700 0.051 0.000 0.772 163 D N -5.216 115.272 120.400 0.147 0.000 2.692 163 D HA 0.141 4.780 4.640 -0.001 0.000 0.290 163 D C 0.426 176.830 176.300 0.172 0.000 1.281 163 D CA -0.980 53.133 54.000 0.188 0.000 0.804 163 D CB 0.419 41.294 40.800 0.125 0.000 1.331 163 D HN -0.343 nan 8.370 nan 0.000 0.432 164 K N -0.054 120.424 120.400 0.130 0.000 2.113 164 K HA -0.131 4.188 4.320 -0.001 0.000 0.208 164 K C 1.986 178.449 176.600 -0.228 0.000 1.047 164 K CA 1.902 57.998 56.287 -0.318 0.000 0.928 164 K CB -0.829 31.465 32.500 -0.345 0.000 0.716 164 K HN 0.550 nan 8.250 nan 0.000 0.446 165 G N 0.267 109.008 108.800 -0.098 0.000 2.503 165 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.221 165 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.221 165 G C 1.242 176.031 174.900 -0.185 0.000 1.131 165 G CA 1.033 46.066 45.100 -0.112 0.000 0.756 165 G HN 0.445 nan 8.290 nan 0.000 0.572 166 A N -0.291 122.470 122.820 -0.099 0.000 2.415 166 A HA 0.504 4.823 4.320 -0.001 0.000 0.248 166 A C 1.867 179.342 177.584 -0.182 0.000 1.299 166 A CA 0.101 52.074 52.037 -0.106 0.000 0.899 166 A CB -0.087 19.043 19.000 0.216 0.000 0.997 166 A HN 0.318 nan 8.150 nan 0.000 0.506 167 L N -0.352 120.740 121.223 -0.218 0.000 2.127 167 L HA -0.133 4.206 4.340 -0.001 0.000 0.211 167 L C 2.007 178.736 176.870 -0.236 0.000 1.089 167 L CA 2.065 56.810 54.840 -0.158 0.000 0.757 167 L CB -0.287 41.650 42.059 -0.203 0.000 0.899 167 L HN 0.389 nan 8.230 nan 0.000 0.434 168 E N -0.600 119.359 120.200 -0.401 0.000 2.150 168 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 168 E C 2.195 178.617 176.600 -0.296 0.000 0.985 168 E CA 1.403 57.563 56.400 -0.401 0.000 0.814 168 E CB -0.317 29.097 29.700 -0.476 0.000 0.752 168 E HN 0.630 nan 8.360 nan 0.000 0.466 169 F N 0.836 120.718 119.950 -0.114 0.000 2.113 169 F HA -0.153 4.374 4.527 -0.001 0.000 0.297 169 F C 2.557 178.292 175.800 -0.108 0.000 1.103 169 F CA 0.577 58.519 58.000 -0.097 0.000 1.248 169 F CB -0.343 38.602 39.000 -0.092 0.000 0.999 169 F HN 0.017 nan 8.300 nan 0.000 0.475 170 A N 0.296 123.140 122.820 0.039 0.000 1.908 170 A HA -0.248 4.072 4.320 -0.001 0.000 0.218 170 A C 2.182 179.633 177.584 -0.222 0.000 1.181 170 A CA 1.952 53.979 52.037 -0.015 0.000 0.627 170 A CB -0.756 18.280 19.000 0.060 0.000 0.818 170 A HN 0.352 nan 8.150 nan 0.000 0.445 171 K N -0.960 119.121 120.400 -0.532 0.000 2.026 171 K HA -0.139 4.181 4.320 -0.001 0.000 0.208 171 K C 2.081 178.476 176.600 -0.342 0.000 1.048 171 K CA 1.869 57.616 56.287 -0.900 0.000 0.929 171 K CB -0.392 31.625 32.500 -0.804 0.000 0.713 171 K HN 0.444 nan 8.250 nan 0.000 0.439 172 T N 0.893 115.352 114.554 -0.158 0.000 2.622 172 T HA -0.187 4.162 4.350 -0.001 0.000 0.266 172 T C 1.893 176.605 174.700 0.021 0.000 1.047 172 T CA 1.665 63.745 62.100 -0.033 0.000 1.159 172 T CB -0.429 68.465 68.868 0.044 0.000 0.863 172 T HN 0.446 nan 8.240 nan 0.000 0.422 173 A N 0.897 123.765 122.820 0.080 0.000 1.902 173 A HA -0.109 4.211 4.320 -0.001 0.000 0.217 173 A C 2.569 180.232 177.584 0.132 0.000 1.181 173 A CA 2.183 54.323 52.037 0.172 0.000 0.623 173 A CB -1.149 18.080 19.000 0.382 0.000 0.818 173 A HN 0.451 nan 8.150 nan 0.000 0.443 174 S N -0.490 115.264 115.700 0.090 0.000 2.374 174 S HA -0.260 4.210 4.470 -0.001 0.000 0.227 174 S C 2.121 176.778 174.600 0.094 0.000 1.037 174 S CA 2.157 60.428 58.200 0.119 0.000 1.024 174 S CB -0.326 62.941 63.200 0.113 0.000 0.861 174 S HN 0.639 nan 8.310 nan 0.000 0.456 175 K N 0.297 120.724 120.400 0.046 0.000 2.026 175 K HA -0.008 4.311 4.320 -0.001 0.000 0.208 175 K C 2.041 178.665 176.600 0.041 0.000 1.048 175 K CA 1.729 58.043 56.287 0.046 0.000 0.929 175 K CB -0.307 32.206 32.500 0.022 0.000 0.713 175 K HN 0.457 nan 8.250 nan 0.000 0.439 176 I N 0.939 121.531 120.570 0.036 0.000 2.361 176 I HA -0.249 3.920 4.170 -0.001 0.000 0.251 176 I C 1.696 177.821 176.117 0.013 0.000 1.133 176 I CA 1.028 62.342 61.300 0.024 0.000 1.413 176 I CB -0.007 38.008 38.000 0.025 0.000 1.073 176 I HN 0.195 nan 8.210 nan 0.000 0.424 177 L N 0.124 121.361 121.223 0.023 0.000 2.567 177 L HA 0.126 4.465 4.340 -0.001 0.000 0.225 177 L C 0.293 177.178 176.870 0.026 0.000 1.119 177 L CA 0.065 54.908 54.840 0.006 0.000 0.871 177 L CB -0.248 41.812 42.059 0.001 0.000 1.036 177 L HN 0.285 nan 8.230 nan 0.000 0.459 178 N N 0.304 119.030 118.700 0.043 0.000 2.735 178 N HA -0.168 4.572 4.740 -0.001 0.000 0.248 178 N C -0.079 175.468 175.510 0.061 0.000 1.083 178 N CA 0.914 53.993 53.050 0.048 0.000 0.703 178 N CB -0.973 37.531 38.487 0.028 0.000 1.005 178 N HN 0.436 nan 8.380 nan 0.000 0.550 179 A N -0.176 122.699 122.820 0.091 0.000 2.344 179 A HA 0.684 5.003 4.320 -0.001 0.000 0.307 179 A C 0.154 177.827 177.584 0.149 0.000 1.151 179 A CA -0.661 51.438 52.037 0.104 0.000 0.842 179 A CB 1.409 20.475 19.000 0.110 0.000 1.350 179 A HN 0.195 nan 8.150 nan 0.000 0.459 180 E N -0.882 119.391 120.200 0.122 0.000 2.314 180 E HA 0.515 4.864 4.350 -0.001 0.000 0.262 180 E C -1.276 175.441 176.600 0.196 0.000 1.093 180 E CA -0.093 56.366 56.400 0.099 0.000 0.908 180 E CB 0.960 30.671 29.700 0.019 0.000 1.091 180 E HN 0.605 nan 8.360 nan 0.000 0.425 181 Y N -1.242 119.099 120.300 0.068 0.000 2.597 181 Y HA 0.731 5.281 4.550 -0.001 0.000 0.340 181 Y C -1.208 174.744 175.900 0.087 0.000 1.097 181 Y CA -1.080 57.069 58.100 0.082 0.000 1.037 181 Y CB 1.942 40.454 38.460 0.087 0.000 1.305 181 Y HN 0.477 nan 8.280 nan 0.000 0.463 182 D N 0.107 120.661 120.400 0.257 0.000 2.946 182 D HA 0.451 5.091 4.640 -0.001 0.000 0.337 182 D C -2.041 174.452 176.300 0.322 0.000 1.332 182 D CA -0.395 53.725 54.000 0.199 0.000 0.935 182 D CB 1.778 42.591 40.800 0.023 0.000 1.440 182 D HN 0.704 nan 8.370 nan 0.000 0.540 183 Y N -0.627 119.712 120.300 0.065 0.000 2.519 183 Y HA 0.570 5.120 4.550 -0.001 0.000 0.336 183 Y C -1.435 174.484 175.900 0.032 0.000 1.089 183 Y CA -1.275 56.857 58.100 0.053 0.000 1.025 183 Y CB 0.449 38.941 38.460 0.053 0.000 1.318 183 Y HN 0.274 nan 8.280 nan 0.000 0.452 184 L N 3.575 124.785 121.223 -0.022 0.000 2.453 184 L HA 0.280 4.619 4.340 -0.001 0.000 0.272 184 L C 0.397 177.214 176.870 -0.089 0.000 1.182 184 L CA 0.137 54.920 54.840 -0.096 0.000 0.858 184 L CB 0.660 42.719 42.059 0.000 0.000 1.120 184 L HN 0.772 nan 8.230 nan 0.000 0.474 197 A N 6.330 129.122 122.820 -0.047 0.000 2.481 197 A HA 0.734 5.053 4.320 -0.001 0.000 0.295 197 A C -3.176 174.343 177.584 -0.109 0.000 0.986 197 A CA -0.917 51.085 52.037 -0.058 0.000 0.617 197 A CB 1.146 20.117 19.000 -0.049 0.000 1.364 197 A HN 0.298 nan 8.150 nan 0.000 0.452 198 P HA 0.083 nan 4.420 nan 0.000 0.266 198 P C 0.255 177.420 177.300 -0.225 0.000 1.195 198 P CA 0.043 63.044 63.100 -0.165 0.000 0.768 198 P CB 0.803 32.448 31.700 -0.092 0.000 0.838 199 K N 2.066 122.224 120.400 -0.403 0.000 2.103 199 K HA -0.080 4.239 4.320 -0.001 0.000 0.207 199 K C 1.227 177.722 176.600 -0.175 0.000 1.048 199 K CA 1.997 58.068 56.287 -0.360 0.000 0.930 199 K CB -0.475 31.679 32.500 -0.576 0.000 0.716 199 K HN 0.483 nan 8.250 nan 0.000 0.444 200 T N -0.427 114.041 114.554 -0.143 0.000 3.313 200 T HA 0.266 4.615 4.350 -0.001 0.000 0.266 200 T C 0.797 175.457 174.700 -0.067 0.000 0.987 200 T CA -0.425 61.624 62.100 -0.084 0.000 1.086 200 T CB 0.286 69.112 68.868 -0.070 0.000 1.159 200 T HN -0.063 nan 8.240 nan 0.000 0.450 201 L N 2.032 123.216 121.223 -0.065 0.000 2.468 201 L HA 0.427 4.766 4.340 -0.001 0.000 0.253 201 L C -0.021 176.829 176.870 -0.034 0.000 1.237 201 L CA -0.256 54.559 54.840 -0.042 0.000 0.823 201 L CB 0.200 42.242 42.059 -0.028 0.000 1.124 201 L HN 0.237 nan 8.230 nan 0.000 0.504 202 D N -0.687 119.701 120.400 -0.019 0.000 2.757 202 D HA 0.368 5.007 4.640 -0.001 0.000 0.249 202 D C -0.070 176.229 176.300 -0.001 0.000 1.168 202 D CA -0.484 53.508 54.000 -0.013 0.000 0.870 202 D CB 2.182 42.974 40.800 -0.013 0.000 1.411 202 D HN 0.518 nan 8.370 nan 0.000 0.525 203 A N 3.780 126.602 122.820 0.002 0.000 2.238 203 A HA 0.053 4.373 4.320 -0.001 0.000 0.208 203 A C 1.053 178.645 177.584 0.013 0.000 1.177 203 A CA 0.063 52.107 52.037 0.013 0.000 0.804 203 A CB -0.179 18.831 19.000 0.017 0.000 0.823 203 A HN 0.364 nan 8.150 nan 0.000 0.482 204 K N 2.033 122.437 120.400 0.007 0.000 2.491 204 K HA -0.048 4.272 4.320 -0.001 0.000 0.279 204 K C -0.356 176.250 176.600 0.010 0.000 1.026 204 K CA 0.675 56.967 56.287 0.007 0.000 1.070 204 K CB -0.527 31.976 32.500 0.003 0.000 0.887 204 K HN 0.400 nan 8.250 nan 0.000 0.481 205 D N 2.893 123.301 120.400 0.012 0.000 2.708 205 D HA -0.240 4.399 4.640 -0.001 0.000 0.236 205 D C -0.640 175.670 176.300 0.016 0.000 1.146 205 D CA 0.957 54.965 54.000 0.013 0.000 0.662 205 D CB -0.390 40.416 40.800 0.010 0.000 1.059 205 D HN 0.594 nan 8.370 nan 0.000 0.428 206 R N 0.133 120.646 120.500 0.022 0.000 2.795 206 R HA 0.344 4.684 4.340 -0.001 0.000 0.275 206 R C -0.566 175.757 176.300 0.038 0.000 0.981 206 R CA -0.904 55.213 56.100 0.028 0.000 0.917 206 R CB 1.641 31.958 30.300 0.029 0.000 1.202 206 R HN -0.152 nan 8.270 nan 0.000 0.469 207 D N 0.984 121.410 120.400 0.042 0.000 2.341 207 D HA 0.307 4.946 4.640 -0.001 0.000 0.245 207 D C -0.596 175.753 176.300 0.081 0.000 1.106 207 D CA 0.056 54.089 54.000 0.055 0.000 0.905 207 D CB 1.483 42.310 40.800 0.045 0.000 1.202 207 D HN 0.030 nan 8.370 nan 0.000 0.426 208 V N 2.484 122.461 119.914 0.105 0.000 2.709 208 V HA 0.342 4.462 4.120 -0.001 0.000 0.308 208 V C -0.904 175.327 176.094 0.228 0.000 1.062 208 V CA -0.963 61.421 62.300 0.140 0.000 0.901 208 V CB 1.950 33.831 31.823 0.098 0.000 1.003 208 V HN 0.347 nan 8.190 nan 0.000 0.425 209 F N 5.840 125.824 119.950 0.057 0.000 2.366 209 F HA 0.636 5.163 4.527 -0.001 0.000 0.366 209 F C -0.294 175.546 175.800 0.066 0.000 1.096 209 F CA -1.320 56.716 58.000 0.061 0.000 1.060 209 F CB 0.645 39.683 39.000 0.063 0.000 1.282 209 F HN 0.348 nan 8.300 nan 0.000 0.450 210 I N 6.671 127.132 120.570 -0.181 0.000 2.371 210 I HA 0.368 4.538 4.170 -0.001 0.000 0.290 210 I C -0.539 175.276 176.117 -0.504 0.000 1.028 210 I CA -0.806 60.350 61.300 -0.240 0.000 1.345 210 I CB 1.308 39.253 38.000 -0.091 0.000 1.407 210 I HN 0.319 nan 8.210 nan 0.000 0.501 211 V N 6.370 126.012 119.914 -0.452 0.000 2.709 211 V HA 0.590 4.709 4.120 -0.001 0.000 0.308 211 V C -1.299 174.700 176.094 -0.157 0.000 1.062 211 V CA -0.105 61.930 62.300 -0.441 0.000 0.901 211 V CB 2.272 33.742 31.823 -0.588 0.000 1.003 211 V HN 0.795 nan 8.190 nan 0.000 0.425 212 D N 2.195 122.495 120.400 -0.167 0.000 2.626 212 D HA 0.358 4.998 4.640 -0.001 0.000 0.278 212 D C 0.076 176.175 176.300 -0.336 0.000 1.211 212 D CA 0.149 54.098 54.000 -0.085 0.000 0.903 212 D CB 2.378 43.169 40.800 -0.016 0.000 1.408 212 D HN 0.630 nan 8.370 nan 0.000 0.454 213 D N -0.192 119.994 120.400 -0.356 0.000 2.240 213 D HA 0.063 4.702 4.640 -0.001 0.000 0.206 213 D C 0.706 176.918 176.300 -0.147 0.000 0.963 213 D CA 0.787 54.511 54.000 -0.459 0.000 0.863 213 D CB 0.809 41.395 40.800 -0.356 0.000 0.973 213 D HN 0.393 nan 8.370 nan 0.000 0.501 214 I N -0.152 120.411 120.570 -0.012 0.000 2.769 214 I HA 0.400 4.569 4.170 -0.001 0.000 0.298 214 I C -0.874 175.222 176.117 -0.036 0.000 1.128 214 I CA -1.039 60.268 61.300 0.012 0.000 1.031 214 I CB 2.990 41.045 38.000 0.091 0.000 1.235 214 I HN -0.248 nan 8.210 nan 0.000 0.423 215 I N 3.306 123.826 120.570 -0.084 0.000 2.517 215 I HA 0.257 4.426 4.170 -0.001 0.000 0.280 215 I C 0.227 176.267 176.117 -0.128 0.000 1.061 215 I CA 0.129 61.373 61.300 -0.093 0.000 1.091 215 I CB 1.784 39.721 38.000 -0.104 0.000 1.205 215 I HN 0.586 nan 8.210 nan 0.000 0.459 216 S N 2.225 117.859 115.700 -0.110 0.000 2.339 216 S HA -0.011 4.458 4.470 -0.001 0.000 0.189 216 S C 1.735 176.277 174.600 -0.098 0.000 0.966 216 S CA 0.720 58.844 58.200 -0.126 0.000 0.925 216 S CB 0.143 63.278 63.200 -0.108 0.000 0.890 216 S HN 0.648 nan 8.310 nan 0.000 0.539 217 T N 0.456 114.966 114.554 -0.074 0.000 2.857 217 T HA 0.193 4.543 4.350 -0.001 0.000 0.266 217 T C 1.499 176.163 174.700 -0.059 0.000 1.048 217 T CA 1.399 63.464 62.100 -0.059 0.000 1.139 217 T CB -0.546 68.294 68.868 -0.046 0.000 0.874 217 T HN 0.696 nan 8.240 nan 0.000 0.455 218 G N -0.032 108.732 108.800 -0.060 0.000 2.213 218 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.236 218 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.236 218 G C 1.144 176.018 174.900 -0.043 0.000 0.991 218 G CA 0.340 45.403 45.100 -0.062 0.000 0.629 218 G HN 0.678 nan 8.290 nan 0.000 0.517 219 G N 0.249 109.029 108.800 -0.032 0.000 2.514 219 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.217 219 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.217 219 G C 1.709 176.602 174.900 -0.012 0.000 1.198 219 G CA 2.533 47.621 45.100 -0.019 0.000 0.780 219 G HN 0.724 nan 8.290 nan 0.000 0.565 220 T N 1.167 115.717 114.554 -0.007 0.000 2.665 220 T HA -0.177 4.173 4.350 -0.001 0.000 0.268 220 T C 2.485 177.184 174.700 -0.001 0.000 1.035 220 T CA 1.560 63.663 62.100 0.004 0.000 1.151 220 T CB -0.203 68.673 68.868 0.014 0.000 0.862 220 T HN 0.014 nan 8.240 nan 0.000 0.438 221 M N 0.960 120.551 119.600 -0.015 0.000 2.066 221 M HA 0.021 4.501 4.480 -0.001 0.000 0.259 221 M C 2.910 179.198 176.300 -0.019 0.000 1.074 221 M CA 1.780 57.066 55.300 -0.023 0.000 1.114 221 M CB -1.594 30.980 32.600 -0.045 0.000 1.306 221 M HN 0.323 nan 8.290 nan 0.000 0.411 222 A N -0.543 122.261 122.820 -0.026 0.000 1.958 222 A HA -0.206 4.113 4.320 -0.001 0.000 0.221 222 A C 2.316 179.897 177.584 -0.005 0.000 1.178 222 A CA 2.535 54.561 52.037 -0.018 0.000 0.642 222 A CB -1.251 17.735 19.000 -0.023 0.000 0.816 222 A HN 0.549 nan 8.150 nan 0.000 0.453 223 T N -0.201 114.351 114.554 -0.004 0.000 2.674 223 T HA -0.004 4.345 4.350 -0.001 0.000 0.265 223 T C 2.275 176.978 174.700 0.005 0.000 1.039 223 T CA 1.795 63.896 62.100 0.002 0.000 1.150 223 T CB -0.508 68.362 68.868 0.004 0.000 0.864 223 T HN 0.649 nan 8.240 nan 0.000 0.427 224 A N 0.837 123.660 122.820 0.005 0.000 1.917 224 A HA -0.105 4.214 4.320 -0.001 0.000 0.219 224 A C 2.559 180.149 177.584 0.010 0.000 1.182 224 A CA 1.748 53.790 52.037 0.008 0.000 0.633 224 A CB -1.096 17.909 19.000 0.009 0.000 0.819 224 A HN 0.377 nan 8.150 nan 0.000 0.448 225 V N -0.127 119.793 119.914 0.010 0.000 2.295 225 V HA -0.275 3.844 4.120 -0.001 0.000 0.246 225 V C 2.467 178.573 176.094 0.019 0.000 1.049 225 V CA 2.379 64.690 62.300 0.018 0.000 1.024 225 V CB -0.696 31.138 31.823 0.019 0.000 0.648 225 V HN 0.546 nan 8.190 nan 0.000 0.447 226 K N -0.545 119.864 120.400 0.015 0.000 2.032 226 K HA -0.193 4.127 4.320 -0.001 0.000 0.209 226 K C 2.069 178.676 176.600 0.013 0.000 1.048 226 K CA 1.393 57.689 56.287 0.015 0.000 0.927 226 K CB -0.356 32.151 32.500 0.012 0.000 0.712 226 K HN 0.189 nan 8.250 nan 0.000 0.441 227 L N 1.098 122.327 121.223 0.010 0.000 1.970 227 L HA -0.189 4.151 4.340 -0.001 0.000 0.212 227 L C 2.223 179.098 176.870 0.008 0.000 1.071 227 L CA 1.566 56.410 54.840 0.007 0.000 0.751 227 L CB -0.885 41.176 42.059 0.003 0.000 0.889 227 L HN 0.173 nan 8.230 nan 0.000 0.432 228 L N -0.892 120.338 121.223 0.011 0.000 2.051 228 L HA -0.292 4.048 4.340 -0.001 0.000 0.214 228 L C 2.673 179.554 176.870 0.018 0.000 1.076 228 L CA 1.207 56.056 54.840 0.015 0.000 0.758 228 L CB -0.614 41.458 42.059 0.022 0.000 0.890 228 L HN 0.260 nan 8.230 nan 0.000 0.433 229 K N 0.084 120.496 120.400 0.020 0.000 2.097 229 K HA -0.192 4.128 4.320 -0.001 0.000 0.206 229 K C 1.965 178.575 176.600 0.016 0.000 1.049 229 K CA 1.367 57.666 56.287 0.021 0.000 0.933 229 K CB -0.207 32.307 32.500 0.023 0.000 0.717 229 K HN 0.410 nan 8.250 nan 0.000 0.442 230 E N 0.547 120.755 120.200 0.012 0.000 2.204 230 E HA -0.136 4.214 4.350 -0.001 0.000 0.194 230 E C 1.270 177.874 176.600 0.007 0.000 0.989 230 E CA 0.654 57.059 56.400 0.009 0.000 0.824 230 E CB 0.143 29.847 29.700 0.007 0.000 0.756 230 E HN 0.319 nan 8.360 nan 0.000 0.477 231 Q N -0.708 119.096 119.800 0.007 0.000 2.373 231 Q HA 0.099 4.438 4.340 -0.001 0.000 0.206 231 Q C 0.439 176.443 176.000 0.007 0.000 0.942 231 Q CA 0.328 56.133 55.803 0.004 0.000 0.953 231 Q CB 0.777 29.516 28.738 0.002 0.000 1.022 231 Q HN 0.329 nan 8.270 nan 0.000 0.502 232 G N 0.676 109.482 108.800 0.010 0.000 2.225 232 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.264 232 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.264 232 G C 0.101 175.011 174.900 0.016 0.000 1.060 232 G CA 0.023 45.130 45.100 0.012 0.000 0.833 232 G HN 0.514 nan 8.290 nan 0.000 0.498 233 A N -0.734 122.097 122.820 0.020 0.000 2.407 233 A HA 0.727 5.047 4.320 -0.001 0.000 0.248 233 A C 1.077 178.678 177.584 0.028 0.000 1.082 233 A CA 0.908 52.961 52.037 0.027 0.000 0.785 233 A CB 0.608 19.627 19.000 0.032 0.000 1.020 233 A HN 0.490 nan 8.150 nan 0.000 0.489 234 K N 0.820 121.239 120.400 0.032 0.000 3.502 234 K HA 0.182 4.501 4.320 -0.001 0.000 0.163 234 K C 0.316 176.939 176.600 0.038 0.000 1.142 234 K CA -0.328 55.977 56.287 0.030 0.000 1.539 234 K CB -0.116 32.400 32.500 0.025 0.000 2.125 234 K HN 0.639 nan 8.250 nan 0.000 0.491 235 K N 1.980 122.404 120.400 0.040 0.000 2.349 235 K HA 0.168 4.488 4.320 -0.001 0.000 0.288 235 K C -0.937 175.706 176.600 0.071 0.000 1.058 235 K CA 0.109 56.426 56.287 0.050 0.000 0.953 235 K CB 0.116 32.640 32.500 0.040 0.000 0.997 235 K HN 0.274 nan 8.250 nan 0.000 0.477 236 I N 6.487 127.106 120.570 0.082 0.000 2.406 236 I HA 0.326 4.496 4.170 -0.001 0.000 0.290 236 I C -0.331 175.865 176.117 0.133 0.000 0.999 236 I CA -0.797 60.566 61.300 0.104 0.000 1.124 236 I CB 1.551 39.600 38.000 0.083 0.000 1.289 236 I HN 0.516 nan 8.210 nan 0.000 0.441 237 I N 5.406 126.089 120.570 0.188 0.000 2.406 237 I HA 0.545 4.714 4.170 -0.001 0.000 0.290 237 I C -0.042 176.213 176.117 0.231 0.000 0.999 237 I CA -0.567 60.874 61.300 0.237 0.000 1.124 237 I CB 2.013 40.195 38.000 0.303 0.000 1.289 237 I HN 0.588 nan 8.210 nan 0.000 0.441 238 A N 5.486 128.391 122.820 0.142 0.000 2.271 238 A HA 0.885 5.204 4.320 -0.001 0.000 0.317 238 A C -0.470 177.134 177.584 0.034 0.000 1.245 238 A CA -0.391 51.665 52.037 0.031 0.000 0.857 238 A CB 1.041 20.037 19.000 -0.007 0.000 1.175 238 A HN 0.778 nan 8.150 nan 0.000 0.512 239 A N 1.282 124.066 122.820 -0.060 0.000 2.374 239 A HA 0.818 5.137 4.320 -0.001 0.000 0.317 239 A C -0.189 177.312 177.584 -0.138 0.000 1.094 239 A CA -0.084 51.937 52.037 -0.028 0.000 0.765 239 A CB 0.792 19.890 19.000 0.164 0.000 1.268 239 A HN 2.257 nan 8.150 nan 0.000 0.438 240 C N -0.157 119.064 119.300 -0.131 0.000 3.173 240 C HA 0.719 5.178 4.460 -0.001 0.000 0.310 240 C C 0.980 175.835 174.990 -0.224 0.000 1.306 240 C CA -0.302 58.602 59.018 -0.191 0.000 1.426 240 C CB 0.607 28.254 27.740 -0.155 0.000 1.800 240 C HN 0.675 nan 8.230 nan 0.000 0.470 241 V N 0.477 120.182 119.914 -0.348 0.000 2.379 241 V HA 0.017 4.136 4.120 -0.001 0.000 0.243 241 V C 0.932 176.765 176.094 -0.435 0.000 1.035 241 V CA 1.459 63.484 62.300 -0.457 0.000 1.035 241 V CB -0.664 30.728 31.823 -0.719 0.000 0.673 241 V HN 0.861 nan 8.190 nan 0.000 0.457 242 H N 1.775 120.797 119.070 -0.080 0.000 2.690 242 H HA 0.274 4.830 4.556 -0.001 0.000 0.280 242 H C -2.393 172.786 175.328 -0.248 0.000 1.138 242 H CA -2.624 53.359 56.048 -0.107 0.000 1.241 242 H CB 0.418 30.174 29.762 -0.011 0.000 1.394 242 H HN 0.297 nan 8.280 nan 0.000 0.489 243 P HA 0.008 nan 4.420 nan 0.000 0.230 243 P C 1.122 178.232 177.300 -0.317 0.000 1.791 243 P CA -0.066 62.938 63.100 -0.161 0.000 1.020 243 P CB 0.097 31.761 31.700 -0.060 0.000 1.977 244 V N 2.263 121.809 119.914 -0.612 0.000 2.407 244 V HA -0.228 3.892 4.120 -0.001 0.000 0.248 244 V C 1.608 177.519 176.094 -0.306 0.000 1.055 244 V CA 0.850 62.611 62.300 -0.899 0.000 1.049 244 V CB -1.142 30.225 31.823 -0.761 0.000 0.662 244 V HN 0.389 nan 8.190 nan 0.000 0.455 245 L N 0.186 121.286 121.223 -0.205 0.000 3.963 245 L HA -0.222 4.118 4.340 -0.001 0.000 0.522 245 L C 0.021 176.850 176.870 -0.069 0.000 1.097 245 L CA 0.152 54.923 54.840 -0.115 0.000 0.727 245 L CB -1.615 40.391 42.059 -0.088 0.000 1.193 245 L HN 0.275 nan 8.230 nan 0.000 0.757 246 I N 1.424 121.949 120.570 -0.074 0.000 2.634 246 I HA 0.306 4.475 4.170 -0.001 0.000 0.284 246 I C 1.750 177.848 176.117 -0.032 0.000 1.124 246 I CA 1.021 62.296 61.300 -0.041 0.000 1.417 246 I CB 0.927 38.899 38.000 -0.047 0.000 1.396 246 I HN 0.682 nan 8.210 nan 0.000 0.571 247 G N 5.273 114.064 108.800 -0.015 0.000 2.660 247 G HA2 -0.388 3.572 3.960 -0.001 0.000 0.321 247 G HA3 -0.388 3.572 3.960 -0.001 0.000 0.321 247 G C 0.426 175.318 174.900 -0.013 0.000 1.246 247 G CA 0.668 45.761 45.100 -0.011 0.000 1.000 247 G HN 0.887 nan 8.290 nan 0.000 0.550 248 D N 1.544 121.934 120.400 -0.016 0.000 2.395 248 D HA 0.563 5.203 4.640 -0.001 0.000 0.226 248 D C 1.946 178.224 176.300 -0.037 0.000 1.146 248 D CA 1.413 55.405 54.000 -0.014 0.000 0.830 248 D CB -0.333 40.465 40.800 -0.004 0.000 0.958 248 D HN 0.874 nan 8.370 nan 0.000 0.501 249 A N 0.992 123.779 122.820 -0.055 0.000 1.884 249 A HA -0.210 4.109 4.320 -0.001 0.000 0.219 249 A C 2.214 179.712 177.584 -0.144 0.000 1.197 249 A CA 1.314 53.299 52.037 -0.087 0.000 0.637 249 A CB -0.895 18.049 19.000 -0.092 0.000 0.827 249 A HN 0.387 nan 8.150 nan 0.000 0.450 250 L N -0.258 120.864 121.223 -0.168 0.000 2.046 250 L HA -0.225 4.115 4.340 -0.001 0.000 0.208 250 L C 2.678 179.330 176.870 -0.364 0.000 1.077 250 L CA 1.705 56.333 54.840 -0.353 0.000 0.747 250 L CB -0.583 41.340 42.059 -0.225 0.000 0.896 250 L HN 0.652 nan 8.230 nan 0.000 0.432 251 N N 0.511 119.171 118.700 -0.067 0.000 2.223 251 N HA -0.245 4.494 4.740 -0.001 0.000 0.185 251 N C 1.872 177.394 175.510 0.019 0.000 1.016 251 N CA 1.276 54.367 53.050 0.069 0.000 0.863 251 N CB 0.105 38.635 38.487 0.072 0.000 0.983 251 N HN 0.313 nan 8.380 nan 0.000 0.429 252 K N 0.682 121.056 120.400 -0.043 0.000 2.026 252 K HA -0.066 4.253 4.320 -0.001 0.000 0.208 252 K C 2.303 178.875 176.600 -0.046 0.000 1.048 252 K CA 0.934 57.200 56.287 -0.034 0.000 0.929 252 K CB -0.025 32.447 32.500 -0.047 0.000 0.713 252 K HN 0.171 nan 8.250 nan 0.000 0.439 253 L N -0.366 120.780 121.223 -0.129 0.000 2.056 253 L HA -0.186 4.153 4.340 -0.001 0.000 0.207 253 L C 2.335 179.187 176.870 -0.030 0.000 1.078 253 L CA 1.397 56.158 54.840 -0.132 0.000 0.749 253 L CB -0.639 41.267 42.059 -0.255 0.000 0.901 253 L HN 0.286 nan 8.230 nan 0.000 0.433 254 Y N -0.233 120.074 120.300 0.011 0.000 2.224 254 Y HA -0.250 4.300 4.550 -0.000 0.000 0.289 254 Y C 2.918 178.826 175.900 0.013 0.000 1.146 254 Y CA 0.888 58.996 58.100 0.014 0.000 1.182 254 Y CB -0.167 38.301 38.460 0.013 0.000 0.983 254 Y HN 0.159 nan 8.280 nan 0.000 0.524 255 S N -0.033 115.765 115.700 0.164 0.000 2.383 255 S HA -0.161 4.309 4.470 -0.001 0.000 0.227 255 S C 2.221 176.861 174.600 0.067 0.000 1.026 255 S CA 0.804 59.061 58.200 0.095 0.000 0.981 255 S CB -0.447 62.792 63.200 0.066 0.000 0.818 255 S HN 0.504 nan 8.310 nan 0.000 0.472 256 A N 0.618 123.470 122.820 0.054 0.000 2.125 256 A HA 0.303 4.622 4.320 -0.001 0.000 0.219 256 A C 1.726 179.339 177.584 0.050 0.000 1.156 256 A CA 1.375 53.435 52.037 0.038 0.000 0.671 256 A CB -0.810 18.203 19.000 0.021 0.000 0.794 256 A HN 1.027 nan 8.150 nan 0.000 0.459 257 G N -1.659 107.186 108.800 0.076 0.000 2.143 257 G HA2 -0.013 3.947 3.960 -0.001 0.000 0.175 257 G HA3 -0.013 3.947 3.960 -0.001 0.000 0.175 257 G C 0.231 175.188 174.900 0.095 0.000 1.004 257 G CA 0.186 45.333 45.100 0.078 0.000 0.671 257 G HN 1.628 nan 8.290 nan 0.000 0.512 258 V N -1.344 118.646 119.914 0.126 0.000 2.811 258 V HA 0.711 4.830 4.120 -0.001 0.000 0.302 258 V C 1.455 177.650 176.094 0.168 0.000 1.063 258 V CA 0.795 63.177 62.300 0.137 0.000 1.088 258 V CB 1.746 33.648 31.823 0.131 0.000 0.982 258 V HN 0.239 nan 8.190 nan 0.000 0.485 259 E N 1.702 121.983 120.200 0.134 0.000 2.158 259 E HA 0.061 4.410 4.350 -0.001 0.000 0.191 259 E C 0.664 177.349 176.600 0.141 0.000 0.982 259 E CA 1.492 57.958 56.400 0.110 0.000 0.823 259 E CB 0.224 29.977 29.700 0.088 0.000 0.766 259 E HN 0.987 nan 8.360 nan 0.000 0.468 260 E N -1.548 118.771 120.200 0.198 0.000 2.401 260 E HA 0.292 4.641 4.350 -0.001 0.000 0.283 260 E C -1.761 174.979 176.600 0.234 0.000 1.053 260 E CA -0.612 55.935 56.400 0.246 0.000 0.842 260 E CB 1.159 30.978 29.700 0.198 0.000 1.222 260 E HN -0.115 nan 8.360 nan 0.000 0.429 261 V N 2.924 122.980 119.914 0.238 0.000 2.495 261 V HA 0.659 4.779 4.120 -0.001 0.000 0.298 261 V C -0.644 175.503 176.094 0.089 0.000 1.031 261 V CA -0.730 61.633 62.300 0.106 0.000 0.871 261 V CB 1.503 33.311 31.823 -0.025 0.000 0.988 261 V HN 0.486 nan 8.190 nan 0.000 0.432 262 V N 3.895 123.834 119.914 0.042 0.000 2.760 262 V HA 1.011 5.131 4.120 -0.001 0.000 0.309 262 V C 0.057 176.101 176.094 -0.082 0.000 1.077 262 V CA 0.469 62.740 62.300 -0.048 0.000 0.910 262 V CB 1.965 33.709 31.823 -0.130 0.000 1.008 262 V HN 1.024 nan 8.190 nan 0.000 0.424 263 G N 3.048 111.780 108.800 -0.114 0.000 3.015 263 G HA2 0.763 4.722 3.960 -0.001 0.000 0.281 263 G HA3 0.763 4.722 3.960 -0.001 0.000 0.281 263 G C -0.336 174.495 174.900 -0.114 0.000 1.386 263 G CA 0.032 45.069 45.100 -0.104 0.000 0.959 263 G HN 1.136 nan 8.290 nan 0.000 0.522 264 T N -2.607 111.896 114.554 -0.085 0.000 2.889 264 T HA 0.462 4.811 4.350 -0.001 0.000 0.278 264 T C 0.078 174.774 174.700 -0.007 0.000 0.995 264 T CA 0.147 62.210 62.100 -0.062 0.000 0.966 264 T CB 1.851 70.680 68.868 -0.066 0.000 1.237 264 T HN 0.464 nan 8.240 nan 0.000 0.591 265 D N -0.336 120.068 120.400 0.007 0.000 2.434 265 D HA 0.067 4.707 4.640 -0.001 0.000 0.232 265 D C 1.511 177.850 176.300 0.064 0.000 1.166 265 D CA 0.013 54.030 54.000 0.029 0.000 0.830 265 D CB -0.597 40.212 40.800 0.015 0.000 0.960 265 D HN 0.683 nan 8.370 nan 0.000 0.497 266 T N -3.587 111.040 114.554 0.121 0.000 3.014 266 T HA 0.002 4.352 4.350 -0.001 0.000 0.263 266 T C 0.302 175.141 174.700 0.231 0.000 1.078 266 T CA 0.214 62.439 62.100 0.208 0.000 1.135 266 T CB -0.380 68.718 68.868 0.383 0.000 0.895 266 T HN 0.265 nan 8.240 nan 0.000 0.480 267 Y N 0.744 121.060 120.300 0.025 0.000 2.332 267 Y HA 0.523 5.072 4.550 -0.001 0.000 0.325 267 Y C -1.032 174.824 175.900 -0.074 0.000 1.054 267 Y CA -1.951 56.096 58.100 -0.087 0.000 1.119 267 Y CB 1.328 39.652 38.460 -0.226 0.000 1.168 267 Y HN 0.073 nan 8.280 nan 0.000 0.439 268 L N 6.527 127.665 121.223 -0.142 0.000 2.534 268 L HA 0.342 4.681 4.340 -0.001 0.000 0.271 268 L C -0.307 176.582 176.870 0.032 0.000 1.178 268 L CA 0.830 55.630 54.840 -0.066 0.000 0.907 268 L CB -0.175 41.803 42.059 -0.134 0.000 1.164 268 L HN 0.693 nan 8.230 nan 0.000 0.482 269 S N 1.881 117.615 115.700 0.057 0.000 2.671 269 S HA 0.449 4.918 4.470 -0.001 0.000 0.277 269 S C 0.371 174.991 174.600 0.033 0.000 1.165 269 S CA -0.754 57.484 58.200 0.063 0.000 0.822 269 S CB 0.960 64.206 63.200 0.076 0.000 1.150 269 S HN 0.617 nan 8.310 nan 0.000 0.479 270 E N -0.042 120.179 120.200 0.036 0.000 2.478 270 E HA 0.011 4.360 4.350 -0.001 0.000 0.198 270 E C 0.992 177.617 176.600 0.042 0.000 1.046 270 E CA 1.048 57.472 56.400 0.040 0.000 0.870 270 E CB -0.102 29.632 29.700 0.056 0.000 0.818 270 E HN 0.590 nan 8.360 nan 0.000 0.527 271 V N -3.089 116.843 119.914 0.030 0.000 3.078 271 V HA 0.243 4.363 4.120 -0.001 0.000 0.344 271 V C 0.338 176.417 176.094 -0.026 0.000 1.409 271 V CA -0.532 61.777 62.300 0.016 0.000 1.146 271 V CB 0.871 32.712 31.823 0.030 0.000 1.126 271 V HN -0.119 nan 8.190 nan 0.000 0.513 272 S N 2.482 118.173 115.700 -0.015 0.000 4.051 272 S HA 0.257 4.727 4.470 -0.001 0.000 0.215 272 S C 1.298 175.866 174.600 -0.053 0.000 1.289 272 S CA -0.169 58.014 58.200 -0.029 0.000 0.907 272 S CB -0.122 63.079 63.200 0.001 0.000 1.603 272 S HN 0.528 nan 8.310 nan 0.000 0.453 273 K N 0.687 121.019 120.400 -0.113 0.000 2.137 273 K HA 0.084 4.403 4.320 -0.001 0.000 0.202 273 K C 0.587 177.097 176.600 -0.150 0.000 1.052 273 K CA 0.597 56.798 56.287 -0.142 0.000 0.961 273 K CB 0.110 32.453 32.500 -0.261 0.000 0.741 273 K HN 0.301 nan 8.250 nan 0.000 0.452 274 V N 1.792 121.589 119.914 -0.195 0.000 2.509 274 V HA 0.112 4.231 4.120 -0.001 0.000 0.284 274 V C 0.332 176.390 176.094 -0.059 0.000 1.047 274 V CA -0.485 61.739 62.300 -0.127 0.000 0.952 274 V CB 1.573 33.304 31.823 -0.154 0.000 0.988 274 V HN 0.094 nan 8.190 nan 0.000 0.469 275 S N 2.478 118.162 115.700 -0.026 0.000 2.578 275 S HA 0.437 4.907 4.470 -0.001 0.000 0.283 275 S C 0.506 175.100 174.600 -0.011 0.000 1.195 275 S CA -0.346 57.848 58.200 -0.011 0.000 1.050 275 S CB 1.645 64.846 63.200 0.001 0.000 1.012 275 S HN 0.867 nan 8.310 nan 0.000 0.511 276 V N 2.466 122.376 119.914 -0.006 0.000 3.376 276 V HA 0.468 4.588 4.120 -0.001 0.000 0.313 276 V C 1.717 177.804 176.094 -0.011 0.000 1.393 276 V CA 0.484 62.779 62.300 -0.008 0.000 1.125 276 V CB -0.746 31.078 31.823 0.002 0.000 1.037 276 V HN 0.829 nan 8.190 nan 0.000 0.440 277 A N 1.329 124.141 122.820 -0.013 0.000 1.873 277 A HA -0.238 4.081 4.320 -0.001 0.000 0.218 277 A C 2.037 179.602 177.584 -0.032 0.000 1.193 277 A CA 2.538 54.560 52.037 -0.025 0.000 0.629 277 A CB -0.594 18.386 19.000 -0.034 0.000 0.826 277 A HN 0.574 nan 8.150 nan 0.000 0.447 278 E N -0.523 119.660 120.200 -0.028 0.000 2.077 278 E HA -0.105 4.245 4.350 -0.001 0.000 0.193 278 E C 1.977 178.560 176.600 -0.028 0.000 0.989 278 E CA 1.241 57.623 56.400 -0.029 0.000 0.800 278 E CB -0.381 29.306 29.700 -0.022 0.000 0.746 278 E HN 0.359 nan 8.360 nan 0.000 0.452 279 V N 0.744 120.643 119.914 -0.024 0.000 2.343 279 V HA -0.257 3.862 4.120 -0.001 0.000 0.247 279 V C 2.122 178.195 176.094 -0.035 0.000 1.051 279 V CA 1.598 63.883 62.300 -0.025 0.000 1.036 279 V CB -0.420 31.392 31.823 -0.017 0.000 0.654 279 V HN 0.275 nan 8.190 nan 0.000 0.451 280 I N -0.454 120.095 120.570 -0.035 0.000 2.233 280 I HA -0.166 4.004 4.170 -0.001 0.000 0.243 280 I C 2.370 178.457 176.117 -0.049 0.000 1.093 280 I CA 1.037 62.311 61.300 -0.044 0.000 1.380 280 I CB -0.363 37.615 38.000 -0.037 0.000 1.067 280 I HN 0.129 nan 8.210 nan 0.000 0.413 281 V N 0.911 120.798 119.914 -0.045 0.000 2.392 281 V HA -0.310 3.809 4.120 -0.001 0.000 0.249 281 V C 1.867 177.934 176.094 -0.046 0.000 1.059 281 V CA 1.938 64.210 62.300 -0.046 0.000 1.051 281 V CB -0.722 31.073 31.823 -0.046 0.000 0.658 281 V HN 0.436 nan 8.190 nan 0.000 0.455 282 D N -0.106 120.267 120.400 -0.045 0.000 2.269 282 D HA -0.026 4.614 4.640 -0.001 0.000 0.208 282 D C 1.847 178.113 176.300 -0.057 0.000 0.963 282 D CA 0.884 54.856 54.000 -0.046 0.000 0.864 282 D CB 0.047 40.822 40.800 -0.041 0.000 0.936 282 D HN 0.394 nan 8.370 nan 0.000 0.505 283 L N 0.131 121.314 121.223 -0.067 0.000 2.567 283 L HA 0.150 4.490 4.340 -0.001 0.000 0.225 283 L C 1.136 177.958 176.870 -0.079 0.000 1.119 283 L CA 0.002 54.791 54.840 -0.086 0.000 0.871 283 L CB 0.100 42.095 42.059 -0.106 0.000 1.036 283 L HN -0.109 nan 8.230 nan 0.000 0.459 284 L N 0.000 121.185 121.223 -0.064 0.000 2.949 284 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 284 L CA 0.000 54.807 54.840 -0.056 0.000 0.813 284 L CB 0.000 42.030 42.059 -0.049 0.000 0.961 284 L HN 0.000 nan 8.230 nan 0.000 0.502