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 3orp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTTPSHLSDR YELGEILGFG GMSEVHLARD LRDHRDVAVK VLRADLARDP DATA SEQUENCE SFYLRFRREA QNAAALNHPA IVAVYDTGEA ETPAGPLPYI VMEYVDGVTL DATA SEQUENCE RDIVHTEGPM TPKRAIEVIA DACQALNFSH QNGIIHRDVK PANIMISATN DATA SEQUENCE AVKVMDFGIA XXXXXXXXXX XXXXXXIGTA QYLSPEQARG DSVDARSDVY DATA SEQUENCE SLGCVLYEVL TGEPPFTGDS PVSVAYQHVR EDPIPPSARH EGLSADLDAV DATA SEQUENCE VLKALAKNPE NRYQTAAEMR ADLVRVHNGE PPEAPKVLTD 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 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 T N 1.512 116.058 114.554 -0.013 0.000 2.860 2 T HA 0.024 4.354 4.350 -0.033 0.000 0.295 2 T C 0.262 174.949 174.700 -0.022 0.000 1.041 2 T CA 0.351 62.444 62.100 -0.013 0.000 1.132 2 T CB -0.332 68.529 68.868 -0.011 0.000 1.072 2 T HN 0.708 nan 8.240 nan 0.000 0.504 3 T N 5.971 120.506 114.554 -0.031 0.000 2.888 3 T HA 0.321 4.651 4.350 -0.033 0.000 0.301 3 T C -1.444 173.199 174.700 -0.095 0.000 1.001 3 T CA -0.838 61.214 62.100 -0.080 0.000 1.147 3 T CB 0.169 68.952 68.868 -0.141 0.000 0.931 3 T HN 0.654 nan 8.240 nan 0.000 0.541 4 P HA 0.163 nan 4.420 nan 0.000 0.274 4 P C 0.787 178.035 177.300 -0.087 0.000 1.260 4 P CA -0.498 62.571 63.100 -0.052 0.000 0.793 4 P CB 0.525 32.214 31.700 -0.019 0.000 1.048 5 S N -2.397 113.291 115.700 -0.021 0.000 2.496 5 S HA 0.023 4.473 4.470 -0.033 0.000 0.224 5 S C 0.619 175.109 174.600 -0.183 0.000 0.996 5 S CA 0.305 58.472 58.200 -0.056 0.000 0.927 5 S CB -0.528 62.716 63.200 0.073 0.000 0.774 5 S HN 0.508 nan 8.310 nan 0.000 0.524 6 H N -0.057 118.970 119.070 -0.072 0.000 2.806 6 H HA 0.510 5.046 4.556 -0.034 0.000 0.367 6 H C -1.427 173.862 175.328 -0.065 0.000 1.136 6 H CA -0.775 55.238 56.048 -0.059 0.000 1.178 6 H CB 1.766 31.501 29.762 -0.044 0.000 1.718 6 H HN 0.133 nan 8.280 nan 0.000 0.540 7 L N 1.502 122.743 121.223 0.029 0.000 2.333 7 L HA 0.201 4.521 4.340 -0.033 0.000 0.280 7 L C 0.520 177.452 176.870 0.103 0.000 1.004 7 L CA -0.562 54.270 54.840 -0.014 0.000 0.820 7 L CB 1.814 43.662 42.059 -0.351 0.000 1.247 7 L HN 0.774 nan 8.230 nan 0.000 0.416 8 S N 1.229 117.007 115.700 0.131 0.000 3.587 8 S HA -0.196 4.254 4.470 -0.033 0.000 0.337 8 S C 0.264 174.891 174.600 0.044 0.000 1.119 8 S CA 0.886 59.170 58.200 0.139 0.000 0.976 8 S CB -1.225 62.136 63.200 0.268 0.000 0.922 8 S HN 0.989 nan 8.310 nan 0.000 0.503 9 D N -1.099 119.319 120.400 0.029 0.000 2.811 9 D HA -0.220 4.400 4.640 -0.033 0.000 0.231 9 D C 0.774 177.037 176.300 -0.061 0.000 1.157 9 D CA 1.630 55.620 54.000 -0.017 0.000 0.716 9 D CB -0.496 40.282 40.800 -0.036 0.000 1.077 9 D HN 0.819 nan 8.370 nan 0.000 0.428 10 R N -1.091 119.342 120.500 -0.111 0.000 2.769 10 R HA -0.001 4.319 4.340 -0.033 0.000 0.191 10 R C -0.338 175.678 176.300 -0.474 0.000 0.881 10 R CA -0.055 55.836 56.100 -0.348 0.000 1.133 10 R CB 0.728 30.690 30.300 -0.563 0.000 1.607 10 R HN 0.021 nan 8.270 nan 0.000 0.613 11 Y N 2.336 122.612 120.300 -0.040 0.000 2.434 11 Y HA 0.337 4.867 4.550 -0.032 0.000 0.341 11 Y C -0.550 175.241 175.900 -0.182 0.000 0.965 11 Y CA -0.766 57.269 58.100 -0.108 0.000 1.205 11 Y CB 1.297 39.660 38.460 -0.162 0.000 1.121 11 Y HN 0.037 nan 8.280 nan 0.000 0.507 12 E N 4.681 124.814 120.200 -0.111 0.000 2.180 12 E HA 0.263 4.593 4.350 -0.033 0.000 0.283 12 E C -0.924 175.523 176.600 -0.254 0.000 1.061 12 E CA -0.373 55.791 56.400 -0.395 0.000 0.861 12 E CB 0.558 30.080 29.700 -0.298 0.000 1.056 12 E HN 0.642 nan 8.360 nan 0.000 0.407 13 L N 4.346 125.389 121.223 -0.300 0.000 2.380 13 L HA 0.311 4.631 4.340 -0.033 0.000 0.273 13 L C 0.964 177.758 176.870 -0.126 0.000 1.138 13 L CA -0.193 54.536 54.840 -0.185 0.000 0.832 13 L CB 1.003 42.911 42.059 -0.251 0.000 1.124 13 L HN 0.736 nan 8.230 nan 0.000 0.454 14 G N 2.652 111.417 108.800 -0.059 0.000 3.310 14 G HA2 0.250 4.190 3.960 -0.033 0.000 0.176 14 G HA3 0.250 4.190 3.960 -0.033 0.000 0.176 14 G C -0.336 174.581 174.900 0.028 0.000 1.307 14 G CA -0.358 44.722 45.100 -0.033 0.000 0.935 14 G HN 0.703 nan 8.290 nan 0.000 0.628 15 E N -0.472 119.734 120.200 0.010 0.000 2.392 15 E HA 0.297 4.627 4.350 -0.033 0.000 0.259 15 E C -0.345 176.269 176.600 0.024 0.000 1.108 15 E CA -0.571 55.844 56.400 0.026 0.000 0.916 15 E CB 1.609 31.310 29.700 0.003 0.000 0.989 15 E HN 0.287 nan 8.360 nan 0.000 0.432 16 I N 3.121 123.677 120.570 -0.023 0.000 2.474 16 I HA -0.022 4.128 4.170 -0.033 0.000 0.287 16 I C 0.375 176.436 176.117 -0.095 0.000 1.048 16 I CA -0.299 60.881 61.300 -0.200 0.000 1.383 16 I CB 0.656 38.487 38.000 -0.281 0.000 1.412 16 I HN 0.748 nan 8.210 nan 0.000 0.531 17 L N 7.160 128.327 121.223 -0.094 0.000 2.357 17 L HA 0.406 4.726 4.340 -0.033 0.000 0.211 17 L C 0.887 177.757 176.870 0.000 0.000 1.075 17 L CA 0.267 55.105 54.840 -0.003 0.000 0.830 17 L CB 0.012 42.102 42.059 0.052 0.000 0.996 17 L HN 0.760 nan 8.230 nan 0.000 0.467 18 G N -0.426 108.366 108.800 -0.014 0.000 2.451 18 G HA2 0.447 4.387 3.960 -0.033 0.000 0.292 18 G HA3 0.447 4.387 3.960 -0.033 0.000 0.292 18 G C -1.996 172.959 174.900 0.092 0.000 1.427 18 G CA -0.435 44.669 45.100 0.007 0.000 0.792 18 G HN -0.053 nan 8.290 nan 0.000 0.498 19 F N -1.478 118.451 119.950 -0.035 0.000 2.662 19 F HA 0.944 5.449 4.527 -0.036 0.000 0.312 19 F C 0.175 175.975 175.800 -0.001 0.000 1.113 19 F CA -0.462 57.526 58.000 -0.020 0.000 0.951 19 F CB 1.467 40.447 39.000 -0.033 0.000 1.344 19 F HN 1.088 nan 8.300 nan 0.000 0.462 20 G N -0.205 108.683 108.800 0.147 0.000 3.135 20 G HA2 0.446 4.386 3.960 -0.033 0.000 0.278 20 G HA3 0.446 4.386 3.960 -0.033 0.000 0.278 20 G C 0.350 175.379 174.900 0.215 0.000 1.302 20 G CA -0.479 44.660 45.100 0.064 0.000 0.880 20 G HN 1.181 nan 8.290 nan 0.000 0.574 21 G N -0.734 108.159 108.800 0.155 0.000 2.509 21 G HA2 0.022 3.962 3.960 -0.033 0.000 0.218 21 G HA3 0.022 3.962 3.960 -0.033 0.000 0.218 21 G C 1.250 176.240 174.900 0.149 0.000 1.124 21 G CA 1.353 46.553 45.100 0.166 0.000 0.776 21 G HN 0.378 nan 8.290 nan 0.000 0.547 22 M N -0.843 118.865 119.600 0.180 0.000 2.379 22 M HA 0.318 4.778 4.480 -0.033 0.000 0.268 22 M C -0.292 176.142 176.300 0.222 0.000 1.185 22 M CA 0.282 55.717 55.300 0.225 0.000 1.121 22 M CB 1.125 33.924 32.600 0.333 0.000 1.608 22 M HN 0.029 nan 8.290 nan 0.000 0.569 23 S N 1.051 116.886 115.700 0.225 0.000 2.568 23 S HA 0.446 4.896 4.470 -0.033 0.000 0.293 23 S C -1.243 173.472 174.600 0.193 0.000 1.089 23 S CA -0.919 57.431 58.200 0.251 0.000 0.945 23 S CB 1.905 65.302 63.200 0.328 0.000 1.077 23 S HN 0.346 nan 8.310 nan 0.000 0.485 24 E N 0.171 120.471 120.200 0.166 0.000 2.199 24 E HA 0.697 5.027 4.350 -0.033 0.000 0.269 24 E C -1.438 175.238 176.600 0.127 0.000 0.899 24 E CA -0.992 55.484 56.400 0.127 0.000 0.772 24 E CB 1.456 31.215 29.700 0.097 0.000 1.155 24 E HN 0.221 nan 8.360 nan 0.000 0.408 25 V N 3.234 123.153 119.914 0.008 0.000 2.448 25 V HA 0.295 4.395 4.120 -0.033 0.000 0.295 25 V C -0.483 175.535 176.094 -0.127 0.000 1.025 25 V CA -0.724 61.599 62.300 0.038 0.000 0.859 25 V CB 1.194 33.053 31.823 0.060 0.000 0.988 25 V HN 0.696 nan 8.190 nan 0.000 0.431 26 H N 3.744 122.825 119.070 0.019 0.000 2.524 26 H HA 0.436 4.972 4.556 -0.034 0.000 0.353 26 H C -0.664 174.632 175.328 -0.053 0.000 1.136 26 H CA -0.900 55.136 56.048 -0.018 0.000 1.193 26 H CB 2.761 32.496 29.762 -0.044 0.000 1.558 26 H HN 0.481 nan 8.280 nan 0.000 0.515 27 L N 2.426 123.649 121.223 0.001 0.000 2.410 27 L HA 0.386 4.706 4.340 -0.033 0.000 0.273 27 L C -0.257 176.559 176.870 -0.090 0.000 1.152 27 L CA 0.191 54.937 54.840 -0.157 0.000 0.855 27 L CB -0.086 41.802 42.059 -0.286 0.000 1.129 27 L HN 0.789 nan 8.230 nan 0.000 0.463 28 A N 4.740 127.501 122.820 -0.098 0.000 2.515 28 A HA 0.819 5.119 4.320 -0.033 0.000 0.296 28 A C -1.098 176.474 177.584 -0.021 0.000 1.094 28 A CA -0.879 51.128 52.037 -0.049 0.000 0.718 28 A CB 1.322 20.314 19.000 -0.012 0.000 1.307 28 A HN 0.623 nan 8.150 nan 0.000 0.408 29 R N 1.177 121.673 120.500 -0.006 0.000 2.229 29 R HA 0.386 4.706 4.340 -0.033 0.000 0.332 29 R C -1.089 175.238 176.300 0.044 0.000 0.989 29 R CA -0.374 55.734 56.100 0.015 0.000 0.842 29 R CB 0.745 31.040 30.300 -0.009 0.000 1.119 29 R HN 0.679 nan 8.270 nan 0.000 0.456 30 D N 4.994 125.442 120.400 0.080 0.000 2.342 30 D HA 0.009 4.629 4.640 -0.033 0.000 0.260 30 D C 0.691 176.893 176.300 -0.164 0.000 1.278 30 D CA 0.113 54.105 54.000 -0.014 0.000 0.910 30 D CB 0.683 41.539 40.800 0.094 0.000 1.079 30 D HN 0.664 nan 8.370 nan 0.000 0.496 31 L N 3.522 124.604 121.223 -0.234 0.000 2.240 31 L HA 0.002 4.322 4.340 -0.033 0.000 0.211 31 L C 2.526 179.164 176.870 -0.387 0.000 1.106 31 L CA 0.298 54.978 54.840 -0.267 0.000 0.793 31 L CB -0.165 41.795 42.059 -0.164 0.000 0.927 31 L HN 0.378 nan 8.230 nan 0.000 0.446 32 R N 0.444 120.749 120.500 -0.325 0.000 2.061 32 R HA -0.136 4.184 4.340 -0.033 0.000 0.230 32 R C 1.061 177.191 176.300 -0.284 0.000 1.140 32 R CA 1.790 57.730 56.100 -0.267 0.000 0.940 32 R CB 0.108 30.288 30.300 -0.200 0.000 0.839 32 R HN 0.229 nan 8.270 nan 0.000 0.429 33 D N -0.745 119.519 120.400 -0.227 0.000 2.369 33 D HA 0.056 4.676 4.640 -0.033 0.000 0.211 33 D C -0.638 175.643 176.300 -0.032 0.000 1.077 33 D CA 0.213 54.146 54.000 -0.112 0.000 0.842 33 D CB 0.199 40.953 40.800 -0.078 0.000 0.947 33 D HN 0.271 nan 8.370 nan 0.000 0.509 34 H N 0.257 119.307 119.070 -0.034 0.000 2.680 34 H HA -0.195 4.342 4.556 -0.033 0.000 0.328 34 H C 0.201 175.522 175.328 -0.012 0.000 1.139 34 H CA 0.678 56.714 56.048 -0.020 0.000 1.124 34 H CB -1.202 28.550 29.762 -0.017 0.000 1.584 34 H HN 0.248 nan 8.280 nan 0.000 0.410 35 R N 1.150 121.688 120.500 0.063 0.000 2.574 35 R HA 0.187 4.507 4.340 -0.033 0.000 0.288 35 R C -1.013 175.331 176.300 0.074 0.000 1.004 35 R CA -0.845 55.289 56.100 0.055 0.000 0.895 35 R CB 1.601 31.895 30.300 -0.009 0.000 1.191 35 R HN 0.027 nan 8.270 nan 0.000 0.444 36 D N 2.996 123.448 120.400 0.087 0.000 2.383 36 D HA 0.217 4.837 4.640 -0.033 0.000 0.252 36 D C -0.159 176.225 176.300 0.140 0.000 1.166 36 D CA 0.306 54.344 54.000 0.064 0.000 0.879 36 D CB 1.411 42.242 40.800 0.053 0.000 1.164 36 D HN 0.310 nan 8.370 nan 0.000 0.462 37 V N -0.896 119.078 119.914 0.101 0.000 3.130 37 V HA 0.900 5.000 4.120 -0.033 0.000 0.310 37 V C -0.707 175.445 176.094 0.097 0.000 1.158 37 V CA -1.296 61.119 62.300 0.192 0.000 1.029 37 V CB 1.792 33.744 31.823 0.215 0.000 1.057 37 V HN 0.477 nan 8.190 nan 0.000 0.436 38 A N 1.762 124.680 122.820 0.162 0.000 2.260 38 A HA 0.806 5.106 4.320 -0.033 0.000 0.314 38 A C -0.502 177.123 177.584 0.068 0.000 1.257 38 A CA -0.594 51.516 52.037 0.121 0.000 0.871 38 A CB 0.970 20.085 19.000 0.191 0.000 1.166 38 A HN 1.326 nan 8.150 nan 0.000 0.522 39 V N 3.467 123.405 119.914 0.041 0.000 2.370 39 V HA 0.306 4.406 4.120 -0.033 0.000 0.283 39 V C 0.325 176.493 176.094 0.124 0.000 1.023 39 V CA -0.591 61.717 62.300 0.013 0.000 0.857 39 V CB 1.314 33.056 31.823 -0.135 0.000 0.985 39 V HN 0.883 nan 8.190 nan 0.000 0.443 40 K N 4.575 125.080 120.400 0.176 0.000 2.267 40 K HA 0.604 4.904 4.320 -0.033 0.000 0.282 40 K C -1.148 175.676 176.600 0.373 0.000 1.078 40 K CA -0.305 56.139 56.287 0.261 0.000 0.903 40 K CB 1.156 33.799 32.500 0.239 0.000 1.111 40 K HN 0.533 nan 8.250 nan 0.000 0.475 41 V N 5.134 125.202 119.914 0.257 0.000 2.628 41 V HA 0.221 4.322 4.120 -0.033 0.000 0.306 41 V C -0.209 175.797 176.094 -0.147 0.000 1.045 41 V CA -1.218 61.118 62.300 0.059 0.000 0.905 41 V CB 1.457 33.309 31.823 0.049 0.000 0.997 41 V HN 0.711 nan 8.190 nan 0.000 0.436 42 L N 4.667 125.455 121.223 -0.725 0.000 2.601 42 L HA 0.122 4.442 4.340 -0.033 0.000 0.277 42 L C 0.823 177.589 176.870 -0.172 0.000 1.219 42 L CA 0.645 55.126 54.840 -0.598 0.000 0.915 42 L CB -0.200 41.437 42.059 -0.703 0.000 1.160 42 L HN 0.604 nan 8.230 nan 0.000 0.494 43 R N 4.095 124.552 120.500 -0.071 0.000 2.502 43 R HA 0.043 4.363 4.340 -0.033 0.000 0.292 43 R C 1.465 177.727 176.300 -0.062 0.000 0.998 43 R CA 0.484 56.556 56.100 -0.047 0.000 1.056 43 R CB 0.487 30.744 30.300 -0.072 0.000 0.939 43 R HN 0.957 nan 8.270 nan 0.000 0.411 44 A N 3.842 126.640 122.820 -0.037 0.000 1.917 44 A HA -0.253 4.047 4.320 -0.033 0.000 0.219 44 A C 1.603 179.161 177.584 -0.044 0.000 1.182 44 A CA 2.097 54.115 52.037 -0.032 0.000 0.633 44 A CB -0.389 18.600 19.000 -0.019 0.000 0.819 44 A HN 0.949 nan 8.150 nan 0.000 0.448 45 D N -0.351 120.009 120.400 -0.067 0.000 2.348 45 D HA -0.054 4.566 4.640 -0.033 0.000 0.216 45 D C 1.408 177.653 176.300 -0.092 0.000 0.970 45 D CA 0.877 54.832 54.000 -0.076 0.000 0.889 45 D CB -0.225 40.518 40.800 -0.094 0.000 0.912 45 D HN 0.529 nan 8.370 nan 0.000 0.524 46 L N -0.180 120.968 121.223 -0.124 0.000 2.766 46 L HA 0.338 4.658 4.340 -0.033 0.000 0.242 46 L C 2.398 179.275 176.870 0.012 0.000 1.136 46 L CA 0.158 54.909 54.840 -0.148 0.000 0.933 46 L CB 0.285 42.063 42.059 -0.467 0.000 1.241 46 L HN -0.057 nan 8.230 nan 0.000 0.522 47 A N 0.575 123.403 122.820 0.013 0.000 2.067 47 A HA -0.084 4.216 4.320 -0.033 0.000 0.219 47 A C 2.261 179.901 177.584 0.094 0.000 1.158 47 A CA 1.055 53.131 52.037 0.065 0.000 0.661 47 A CB -0.243 18.771 19.000 0.024 0.000 0.801 47 A HN 0.338 nan 8.150 nan 0.000 0.452 48 R N -0.331 120.203 120.500 0.056 0.000 2.300 48 R HA 0.032 4.352 4.340 -0.033 0.000 0.199 48 R C -0.227 176.115 176.300 0.070 0.000 0.920 48 R CA 0.119 56.239 56.100 0.032 0.000 1.046 48 R CB 0.107 30.413 30.300 0.010 0.000 0.984 48 R HN 0.374 nan 8.270 nan 0.000 0.493 49 D N 1.260 121.746 120.400 0.144 0.000 2.325 49 D HA 0.056 4.676 4.640 -0.033 0.000 0.251 49 D C -1.753 174.675 176.300 0.213 0.000 1.196 49 D CA -2.261 51.856 54.000 0.196 0.000 0.866 49 D CB 1.700 42.704 40.800 0.341 0.000 1.101 49 D HN -0.144 nan 8.370 nan 0.000 0.476 50 P HA -0.174 nan 4.420 nan 0.000 0.215 50 P C 1.457 178.847 177.300 0.151 0.000 1.157 50 P CA 1.070 64.246 63.100 0.127 0.000 0.874 50 P CB 0.217 31.955 31.700 0.065 0.000 0.790 51 S N -2.128 113.611 115.700 0.066 0.000 2.382 51 S HA -0.144 4.306 4.470 -0.033 0.000 0.228 51 S C 1.753 176.295 174.600 -0.097 0.000 1.027 51 S CA 1.070 59.234 58.200 -0.061 0.000 0.991 51 S CB -0.948 62.138 63.200 -0.191 0.000 0.823 51 S HN -0.081 nan 8.310 nan 0.000 0.469 52 F N 0.314 120.339 119.950 0.125 0.000 2.163 52 F HA 0.117 4.657 4.527 0.022 0.000 0.297 52 F C 2.155 178.063 175.800 0.179 0.000 1.094 52 F CA 0.968 59.052 58.000 0.139 0.000 1.290 52 F CB -1.066 38.008 39.000 0.123 0.000 1.017 52 F HN 0.313 nan 8.300 nan 0.000 0.483 53 Y N 0.813 121.261 120.300 0.247 0.000 2.097 53 Y HA -0.271 4.253 4.550 -0.042 0.000 0.282 53 Y C 2.110 178.114 175.900 0.174 0.000 1.152 53 Y CA 1.816 60.019 58.100 0.173 0.000 1.136 53 Y CB -0.628 37.894 38.460 0.102 0.000 0.975 53 Y HN -0.021 nan 8.280 nan 0.000 0.498 54 L N -0.162 121.189 121.223 0.214 0.000 2.046 54 L HA -0.228 4.092 4.340 -0.033 0.000 0.208 54 L C 2.685 179.568 176.870 0.021 0.000 1.077 54 L CA 1.557 56.451 54.840 0.090 0.000 0.747 54 L CB -0.594 41.542 42.059 0.129 0.000 0.896 54 L HN 0.150 nan 8.230 nan 0.000 0.432 55 R N -0.738 119.790 120.500 0.045 0.000 2.091 55 R HA -0.211 4.109 4.340 -0.033 0.000 0.238 55 R C 2.317 178.646 176.300 0.047 0.000 1.136 55 R CA 1.854 57.972 56.100 0.030 0.000 0.959 55 R CB -0.541 29.776 30.300 0.028 0.000 0.856 55 R HN 0.210 nan 8.270 nan 0.000 0.437 56 F N 1.765 121.693 119.950 -0.036 0.000 2.095 56 F HA -0.222 4.281 4.527 -0.040 0.000 0.298 56 F C 2.427 178.147 175.800 -0.133 0.000 1.104 56 F CA 1.478 59.440 58.000 -0.062 0.000 1.232 56 F CB 0.063 39.028 39.000 -0.059 0.000 0.987 56 F HN -0.145 nan 8.300 nan 0.000 0.475 57 R N 0.409 120.904 120.500 -0.008 0.000 2.105 57 R HA -0.137 4.183 4.340 -0.033 0.000 0.239 57 R C 2.212 178.455 176.300 -0.096 0.000 1.135 57 R CA 1.593 57.639 56.100 -0.090 0.000 0.967 57 R CB -0.839 29.357 30.300 -0.173 0.000 0.861 57 R HN 0.379 nan 8.270 nan 0.000 0.442 58 R N 0.093 120.544 120.500 -0.082 0.000 2.100 58 R HA 0.003 4.323 4.340 -0.033 0.000 0.220 58 R C 1.825 178.066 176.300 -0.097 0.000 1.091 58 R CA 0.972 57.029 56.100 -0.071 0.000 0.986 58 R CB 0.133 30.407 30.300 -0.044 0.000 0.888 58 R HN 0.362 nan 8.270 nan 0.000 0.444 59 E N 0.129 120.249 120.200 -0.134 0.000 2.205 59 E HA 0.142 4.472 4.350 -0.033 0.000 0.219 59 E C 1.972 178.431 176.600 -0.234 0.000 0.948 59 E CA 0.351 56.663 56.400 -0.147 0.000 0.993 59 E CB -0.216 29.420 29.700 -0.108 0.000 1.441 59 E HN 0.147 nan 8.360 nan 0.000 0.511 60 A N 1.480 124.071 122.820 -0.383 0.000 1.927 60 A HA -0.302 3.998 4.320 -0.033 0.000 0.220 60 A C 2.051 179.350 177.584 -0.475 0.000 1.185 60 A CA 1.861 53.581 52.037 -0.529 0.000 0.639 60 A CB -0.722 17.662 19.000 -1.027 0.000 0.820 60 A HN 0.260 nan 8.150 nan 0.000 0.451 61 Q N -0.968 118.537 119.800 -0.492 0.000 2.369 61 Q HA -0.038 4.282 4.340 -0.033 0.000 0.206 61 Q C 0.431 176.339 176.000 -0.152 0.000 0.963 61 Q CA 0.640 56.288 55.803 -0.258 0.000 0.894 61 Q CB 0.002 28.647 28.738 -0.155 0.000 0.965 61 Q HN 0.609 nan 8.270 nan 0.000 0.475 62 N N 0.134 118.744 118.700 -0.150 0.000 2.279 62 N HA 0.144 4.864 4.740 -0.033 0.000 0.226 62 N C -0.650 174.810 175.510 -0.083 0.000 1.126 62 N CA -0.001 52.992 53.050 -0.095 0.000 0.846 62 N CB 0.628 39.067 38.487 -0.080 0.000 1.050 62 N HN 0.073 nan 8.380 nan 0.000 0.502 63 A N 0.871 123.632 122.820 -0.097 0.000 2.567 63 A HA 0.364 4.664 4.320 -0.033 0.000 0.240 63 A C 0.777 178.337 177.584 -0.039 0.000 1.053 63 A CA -0.180 51.817 52.037 -0.067 0.000 0.755 63 A CB 0.031 18.991 19.000 -0.068 0.000 0.978 63 A HN 0.320 nan 8.150 nan 0.000 0.507 64 A N 2.327 125.138 122.820 -0.015 0.000 2.462 64 A HA 0.526 4.826 4.320 -0.033 0.000 0.243 64 A C 0.768 178.328 177.584 -0.040 0.000 1.076 64 A CA 0.313 52.338 52.037 -0.021 0.000 0.773 64 A CB -0.003 18.992 19.000 -0.010 0.000 1.010 64 A HN 2.183 nan 8.150 nan 0.000 0.493 65 A N 2.856 125.653 122.820 -0.039 0.000 2.260 65 A HA 0.618 4.918 4.320 -0.033 0.000 0.312 65 A C -0.336 177.227 177.584 -0.035 0.000 1.321 65 A CA -0.245 51.768 52.037 -0.040 0.000 0.928 65 A CB -0.228 18.764 19.000 -0.013 0.000 1.158 65 A HN 0.787 nan 8.150 nan 0.000 0.542 66 L N 1.965 123.153 121.223 -0.058 0.000 2.370 66 L HA 0.476 4.796 4.340 -0.033 0.000 0.266 66 L C -0.267 176.610 176.870 0.012 0.000 1.002 66 L CA -0.911 53.932 54.840 0.005 0.000 0.818 66 L CB 2.375 44.381 42.059 -0.088 0.000 1.325 66 L HN 0.686 nan 8.230 nan 0.000 0.418 67 N N 1.144 119.902 118.700 0.097 0.000 2.706 67 N HA 0.333 5.053 4.740 -0.033 0.000 0.240 67 N C -1.415 173.925 175.510 -0.284 0.000 1.039 67 N CA -0.259 52.775 53.050 -0.027 0.000 0.888 67 N CB 0.251 38.767 38.487 0.048 0.000 1.128 67 N HN 0.619 nan 8.380 nan 0.000 0.512 68 H N 1.668 120.463 119.070 -0.457 0.000 3.038 68 H HA 0.393 4.930 4.556 -0.033 0.000 0.362 68 H C -2.099 173.041 175.328 -0.313 0.000 1.167 68 H CA -1.440 54.239 56.048 -0.615 0.000 1.197 68 H CB 2.006 31.189 29.762 -0.964 0.000 1.840 68 H HN 0.222 nan 8.280 nan 0.000 0.540 69 P HA -0.099 nan 4.420 nan 0.000 0.218 69 P C 0.314 177.516 177.300 -0.164 0.000 1.146 69 P CA 1.841 64.719 63.100 -0.371 0.000 0.813 69 P CB 0.236 31.683 31.700 -0.420 0.000 0.778 70 A N -1.614 121.209 122.820 0.005 0.000 2.460 70 A HA 0.250 4.550 4.320 -0.033 0.000 0.258 70 A C 0.605 178.272 177.584 0.138 0.000 1.300 70 A CA -0.053 52.058 52.037 0.124 0.000 0.913 70 A CB -0.494 18.618 19.000 0.186 0.000 1.031 70 A HN 0.103 nan 8.150 nan 0.000 0.512 71 I N 0.717 121.337 120.570 0.083 0.000 2.436 71 I HA 0.219 4.369 4.170 -0.033 0.000 0.289 71 I C -0.566 175.556 176.117 0.010 0.000 1.010 71 I CA -1.018 60.316 61.300 0.056 0.000 1.098 71 I CB 2.201 40.141 38.000 -0.099 0.000 1.266 71 I HN -0.211 nan 8.210 nan 0.000 0.434 72 V N 5.921 125.862 119.914 0.045 0.000 2.458 72 V HA 0.067 4.167 4.120 -0.033 0.000 0.287 72 V C 0.955 176.996 176.094 -0.087 0.000 1.009 72 V CA -0.189 62.101 62.300 -0.017 0.000 1.091 72 V CB 0.573 32.401 31.823 0.009 0.000 0.960 72 V HN 0.839 nan 8.190 nan 0.000 0.476 73 A N 5.932 128.647 122.820 -0.175 0.000 2.425 73 A HA 0.535 4.835 4.320 -0.033 0.000 0.249 73 A C -0.152 177.132 177.584 -0.500 0.000 1.084 73 A CA -0.268 51.591 52.037 -0.296 0.000 0.781 73 A CB 0.465 19.294 19.000 -0.284 0.000 1.019 73 A HN 0.665 nan 8.150 nan 0.000 0.490 74 V N 3.143 122.845 119.914 -0.353 0.000 2.394 74 V HA 0.237 4.337 4.120 -0.033 0.000 0.282 74 V C -0.026 175.940 176.094 -0.212 0.000 1.031 74 V CA 0.028 62.159 62.300 -0.281 0.000 0.881 74 V CB 0.666 32.424 31.823 -0.108 0.000 0.982 74 V HN 0.932 nan 8.190 nan 0.000 0.451 75 Y N 1.324 121.654 120.300 0.050 0.000 2.500 75 Y HA 0.385 4.915 4.550 -0.032 0.000 0.284 75 Y C 0.787 176.733 175.900 0.077 0.000 1.118 75 Y CA -0.360 57.780 58.100 0.067 0.000 1.241 75 Y CB 0.491 39.004 38.460 0.088 0.000 1.171 75 Y HN 0.653 nan 8.280 nan 0.000 0.540 76 D N -1.619 118.909 120.400 0.214 0.000 2.648 76 D HA 0.368 4.988 4.640 -0.033 0.000 0.244 76 D C -1.102 175.256 176.300 0.098 0.000 1.244 76 D CA -0.277 53.829 54.000 0.177 0.000 0.772 76 D CB 1.598 42.563 40.800 0.276 0.000 1.379 76 D HN 0.019 nan 8.370 nan 0.000 0.428 77 T N -0.963 113.610 114.554 0.031 0.000 2.906 77 T HA 0.953 5.283 4.350 -0.033 0.000 0.295 77 T C 0.149 174.689 174.700 -0.265 0.000 1.075 77 T CA -0.427 61.608 62.100 -0.108 0.000 1.005 77 T CB 1.937 70.752 68.868 -0.087 0.000 1.136 77 T HN 0.599 nan 8.240 nan 0.000 0.498 78 G N -0.137 108.218 108.800 -0.741 0.000 2.488 78 G HA2 0.569 4.509 3.960 -0.033 0.000 0.301 78 G HA3 0.569 4.509 3.960 -0.033 0.000 0.301 78 G C -2.101 172.297 174.900 -0.836 0.000 1.339 78 G CA -0.823 43.833 45.100 -0.740 0.000 0.803 78 G HN 0.935 nan 8.290 nan 0.000 0.482 79 E N -0.778 119.253 120.200 -0.281 0.000 2.278 79 E HA 0.606 4.936 4.350 -0.033 0.000 0.272 79 E C -0.408 176.310 176.600 0.198 0.000 0.890 79 E CA -0.797 55.602 56.400 -0.001 0.000 0.770 79 E CB 1.857 31.580 29.700 0.038 0.000 1.212 79 E HN 0.880 nan 8.360 nan 0.000 0.415 80 A N 3.548 126.537 122.820 0.281 0.000 2.303 80 A HA 0.507 4.807 4.320 -0.033 0.000 0.317 80 A C -0.427 177.235 177.584 0.128 0.000 1.149 80 A CA -0.544 51.623 52.037 0.217 0.000 0.822 80 A CB 1.250 20.365 19.000 0.191 0.000 1.131 80 A HN 0.590 nan 8.150 nan 0.000 0.493 81 E N 0.992 121.248 120.200 0.093 0.000 2.146 81 E HA 0.499 4.829 4.350 -0.033 0.000 0.282 81 E C 0.072 176.698 176.600 0.042 0.000 0.989 81 E CA 0.099 56.535 56.400 0.060 0.000 0.799 81 E CB 0.918 30.646 29.700 0.046 0.000 1.088 81 E HN 0.744 nan 8.360 nan 0.000 0.397 82 T N 1.115 115.687 114.554 0.030 0.000 2.924 82 T HA 0.510 4.840 4.350 -0.033 0.000 0.291 82 T C -1.906 172.798 174.700 0.007 0.000 1.045 82 T CA -2.063 60.047 62.100 0.017 0.000 1.015 82 T CB 1.520 70.396 68.868 0.013 0.000 1.103 82 T HN 0.121 nan 8.240 nan 0.000 0.496 83 P HA 0.066 nan 4.420 nan 0.000 0.221 83 P C 1.300 178.596 177.300 -0.007 0.000 1.145 83 P CA 0.914 64.013 63.100 -0.003 0.000 0.795 83 P CB -0.208 31.490 31.700 -0.003 0.000 0.775 84 A N -1.230 121.586 122.820 -0.007 0.000 2.206 84 A HA 0.460 4.760 4.320 -0.033 0.000 0.211 84 A C 1.167 178.738 177.584 -0.020 0.000 1.158 84 A CA 1.023 53.053 52.037 -0.012 0.000 0.761 84 A CB -0.821 18.174 19.000 -0.009 0.000 0.801 84 A HN 0.355 nan 8.150 nan 0.000 0.473 85 G N -1.372 107.417 108.800 -0.018 0.000 2.384 85 G HA2 0.120 4.060 3.960 -0.033 0.000 0.668 85 G HA3 0.120 4.060 3.960 -0.033 0.000 0.668 85 G C -3.411 171.484 174.900 -0.009 0.000 1.280 85 G CA -0.511 44.568 45.100 -0.035 0.000 0.992 85 G HN 0.111 nan 8.290 nan 0.000 0.512 86 P HA 0.423 nan 4.420 nan 0.000 0.271 86 P C -0.617 176.770 177.300 0.145 0.000 1.216 86 P CA 0.009 63.153 63.100 0.073 0.000 0.771 86 P CB 1.429 33.182 31.700 0.088 0.000 0.864 87 L N 6.483 127.792 121.223 0.142 0.000 2.353 87 L HA 0.487 4.807 4.340 -0.033 0.000 0.270 87 L C -2.491 174.445 176.870 0.110 0.000 1.003 87 L CA -2.506 52.397 54.840 0.105 0.000 0.862 87 L CB 1.634 43.730 42.059 0.062 0.000 1.221 87 L HN 0.191 nan 8.230 nan 0.000 0.430 88 P HA 0.336 nan 4.420 nan 0.000 0.277 88 P C -1.764 175.512 177.300 -0.041 0.000 1.240 88 P CA -0.044 63.027 63.100 -0.050 0.000 0.798 88 P CB 1.106 32.755 31.700 -0.085 0.000 0.979 89 Y N -0.146 120.224 120.300 0.117 0.000 2.638 89 Y HA 0.765 5.295 4.550 -0.033 0.000 0.335 89 Y C -1.579 174.461 175.900 0.234 0.000 1.155 89 Y CA -1.568 56.646 58.100 0.190 0.000 1.046 89 Y CB 1.261 39.745 38.460 0.040 0.000 1.303 89 Y HN 0.349 nan 8.280 nan 0.000 0.460 90 I N 2.237 123.047 120.570 0.400 0.000 2.619 90 I HA 0.688 4.838 4.170 -0.033 0.000 0.292 90 I C -1.759 174.468 176.117 0.184 0.000 1.100 90 I CA -1.140 60.280 61.300 0.200 0.000 1.043 90 I CB 1.995 40.035 38.000 0.066 0.000 1.239 90 I HN 0.628 nan 8.210 nan 0.000 0.420 91 V N 7.952 127.938 119.914 0.121 0.000 2.398 91 V HA 0.541 4.641 4.120 -0.033 0.000 0.286 91 V C 0.176 176.305 176.094 0.058 0.000 1.026 91 V CA -0.464 61.863 62.300 0.046 0.000 0.868 91 V CB 1.359 33.155 31.823 -0.045 0.000 0.982 91 V HN 0.803 nan 8.190 nan 0.000 0.443 92 M N 1.699 121.322 119.600 0.038 0.000 2.716 92 M HA 0.675 5.135 4.480 -0.033 0.000 0.278 92 M C -0.418 175.859 176.300 -0.039 0.000 1.281 92 M CA -0.827 54.394 55.300 -0.132 0.000 0.814 92 M CB 2.089 34.632 32.600 -0.095 0.000 1.719 92 M HN 0.543 nan 8.290 nan 0.000 0.457 93 E N 1.596 121.639 120.200 -0.261 0.000 2.480 93 E HA -0.049 4.281 4.350 -0.033 0.000 0.258 93 E C -1.661 175.032 176.600 0.154 0.000 0.984 93 E CA -0.068 56.364 56.400 0.054 0.000 0.930 93 E CB 0.457 30.126 29.700 -0.051 0.000 0.936 93 E HN 0.542 nan 8.360 nan 0.000 0.466 94 Y N 4.959 125.324 120.300 0.108 0.000 2.402 94 Y HA 0.254 4.783 4.550 -0.034 0.000 0.333 94 Y C -1.050 174.879 175.900 0.048 0.000 1.076 94 Y CA -0.572 57.570 58.100 0.071 0.000 1.299 94 Y CB 0.640 39.149 38.460 0.081 0.000 1.197 94 Y HN 0.206 nan 8.280 nan 0.000 0.517 95 V N 7.123 126.825 119.914 -0.353 0.000 2.357 95 V HA 0.146 4.246 4.120 -0.033 0.000 0.284 95 V C -0.533 175.132 176.094 -0.715 0.000 1.018 95 V CA -0.967 61.055 62.300 -0.463 0.000 0.841 95 V CB 1.340 33.056 31.823 -0.179 0.000 0.991 95 V HN 0.711 nan 8.190 nan 0.000 0.437 96 D N 4.045 123.953 120.400 -0.820 0.000 2.393 96 D HA 0.591 5.211 4.640 -0.033 0.000 0.232 96 D C 0.352 176.544 176.300 -0.180 0.000 1.192 96 D CA 1.042 54.787 54.000 -0.425 0.000 0.882 96 D CB 0.769 41.405 40.800 -0.274 0.000 1.038 96 D HN 0.821 nan 8.370 nan 0.000 0.499 97 G N 1.028 109.773 108.800 -0.092 0.000 2.360 97 G HA2 0.427 4.367 3.960 -0.033 0.000 0.276 97 G HA3 0.427 4.367 3.960 -0.033 0.000 0.276 97 G C -1.227 173.653 174.900 -0.034 0.000 1.256 97 G CA -0.094 44.971 45.100 -0.059 0.000 0.890 97 G HN 0.831 nan 8.290 nan 0.000 0.486 98 V N -2.153 117.740 119.914 -0.035 0.000 3.078 98 V HA 0.931 5.031 4.120 -0.033 0.000 0.311 98 V C 0.373 176.444 176.094 -0.040 0.000 1.138 98 V CA 0.198 62.480 62.300 -0.030 0.000 1.007 98 V CB 1.263 33.075 31.823 -0.018 0.000 1.045 98 V HN 1.888 nan 8.190 nan 0.000 0.432 99 T N 0.202 114.728 114.554 -0.047 0.000 2.868 99 T HA 0.448 4.778 4.350 -0.033 0.000 0.292 99 T C 1.101 175.770 174.700 -0.053 0.000 1.028 99 T CA -0.262 61.803 62.100 -0.058 0.000 1.059 99 T CB 0.944 69.766 68.868 -0.076 0.000 0.991 99 T HN 0.711 nan 8.240 nan 0.000 0.531 100 L N 0.388 121.572 121.223 -0.065 0.000 2.131 100 L HA -0.043 4.277 4.340 -0.033 0.000 0.210 100 L C 3.146 179.988 176.870 -0.046 0.000 1.092 100 L CA 1.389 56.194 54.840 -0.058 0.000 0.759 100 L CB -0.557 41.454 42.059 -0.080 0.000 0.903 100 L HN 0.797 nan 8.230 nan 0.000 0.435 101 R N 0.352 120.816 120.500 -0.060 0.000 2.073 101 R HA -0.188 4.132 4.340 -0.033 0.000 0.234 101 R C 1.851 178.152 176.300 0.002 0.000 1.134 101 R CA 1.945 58.025 56.100 -0.034 0.000 0.952 101 R CB -0.143 30.120 30.300 -0.061 0.000 0.850 101 R HN 0.306 nan 8.270 nan 0.000 0.433 102 D N 0.591 120.980 120.400 -0.018 0.000 2.092 102 D HA -0.181 4.439 4.640 -0.033 0.000 0.193 102 D C 2.013 178.343 176.300 0.051 0.000 0.994 102 D CA 1.617 55.625 54.000 0.014 0.000 0.828 102 D CB -0.268 40.524 40.800 -0.013 0.000 0.963 102 D HN 0.329 nan 8.370 nan 0.000 0.450 103 I N 0.684 121.264 120.570 0.015 0.000 2.163 103 I HA -0.242 3.908 4.170 -0.033 0.000 0.243 103 I C 2.483 178.608 176.117 0.014 0.000 1.085 103 I CA 0.700 62.006 61.300 0.009 0.000 1.347 103 I CB -0.164 37.830 38.000 -0.011 0.000 1.044 103 I HN -0.112 nan 8.210 nan 0.000 0.408 104 V N 0.185 120.110 119.914 0.019 0.000 2.407 104 V HA -0.320 3.780 4.120 -0.033 0.000 0.248 104 V C 2.449 178.565 176.094 0.038 0.000 1.055 104 V CA 2.232 64.541 62.300 0.015 0.000 1.049 104 V CB -0.933 30.901 31.823 0.018 0.000 0.662 104 V HN 0.481 nan 8.190 nan 0.000 0.455 105 H N 1.226 120.289 119.070 -0.012 0.000 2.321 105 H HA -0.154 4.383 4.556 -0.032 0.000 0.300 105 H C 2.468 177.794 175.328 -0.004 0.000 1.087 105 H CA 2.465 58.510 56.048 -0.004 0.000 1.319 105 H CB -0.186 29.574 29.762 -0.003 0.000 1.379 105 H HN 0.564 nan 8.280 nan 0.000 0.501 106 T N -2.439 112.112 114.554 -0.006 0.000 2.937 106 T HA 0.010 4.340 4.350 -0.033 0.000 0.260 106 T C 1.611 176.270 174.700 -0.067 0.000 1.051 106 T CA 1.229 63.299 62.100 -0.050 0.000 1.141 106 T CB 0.056 68.944 68.868 0.033 0.000 0.879 106 T HN 0.442 nan 8.240 nan 0.000 0.459 107 E N 0.479 120.653 120.200 -0.044 0.000 2.511 107 E HA 0.442 4.772 4.350 -0.033 0.000 0.209 107 E C 1.202 177.774 176.600 -0.046 0.000 0.986 107 E CA 0.002 56.379 56.400 -0.038 0.000 0.974 107 E CB 0.715 30.402 29.700 -0.022 0.000 1.030 107 E HN 0.664 nan 8.360 nan 0.000 0.490 108 G N 2.521 111.286 108.800 -0.058 0.000 2.601 108 G HA2 -0.247 3.693 3.960 -0.033 0.000 0.252 108 G HA3 -0.247 3.693 3.960 -0.033 0.000 0.252 108 G C -2.439 172.417 174.900 -0.073 0.000 1.294 108 G CA -0.549 44.512 45.100 -0.065 0.000 0.912 108 G HN 0.057 nan 8.290 nan 0.000 0.574 109 P HA 0.275 nan 4.420 nan 0.000 0.269 109 P C 0.279 177.531 177.300 -0.080 0.000 1.209 109 P CA 0.237 63.244 63.100 -0.154 0.000 0.776 109 P CB 0.355 31.832 31.700 -0.370 0.000 0.876 110 M N 1.242 120.805 119.600 -0.061 0.000 2.228 110 M HA 0.139 4.599 4.480 -0.033 0.000 0.326 110 M C 1.225 177.518 176.300 -0.011 0.000 1.122 110 M CA -0.141 55.142 55.300 -0.028 0.000 1.161 110 M CB 0.284 32.870 32.600 -0.024 0.000 1.437 110 M HN 0.383 nan 8.290 nan 0.000 0.465 111 T N -0.725 113.830 114.554 0.002 0.000 2.939 111 T HA 0.059 4.389 4.350 -0.033 0.000 0.319 111 T C -2.097 172.607 174.700 0.007 0.000 1.082 111 T CA -1.197 60.909 62.100 0.010 0.000 1.133 111 T CB 0.028 68.900 68.868 0.005 0.000 1.019 111 T HN 0.428 nan 8.240 nan 0.000 0.548 112 P HA -0.052 nan 4.420 nan 0.000 0.216 112 P C 1.548 178.858 177.300 0.015 0.000 1.150 112 P CA 1.112 64.215 63.100 0.004 0.000 0.837 112 P CB 0.091 31.789 31.700 -0.004 0.000 0.786 113 K N -0.593 119.810 120.400 0.005 0.000 2.097 113 K HA -0.130 4.170 4.320 -0.033 0.000 0.205 113 K C 2.363 179.031 176.600 0.113 0.000 1.050 113 K CA 1.005 57.316 56.287 0.040 0.000 0.938 113 K CB -0.214 32.251 32.500 -0.059 0.000 0.718 113 K HN 0.003 nan 8.250 nan 0.000 0.442 114 R N 0.581 121.115 120.500 0.056 0.000 2.066 114 R HA -0.110 4.210 4.340 -0.033 0.000 0.232 114 R C 2.220 178.536 176.300 0.027 0.000 1.131 114 R CA 1.345 57.470 56.100 0.043 0.000 0.955 114 R CB -0.209 30.101 30.300 0.018 0.000 0.851 114 R HN 0.149 nan 8.270 nan 0.000 0.432 115 A N 1.220 124.050 122.820 0.016 0.000 1.883 115 A HA -0.186 4.114 4.320 -0.033 0.000 0.217 115 A C 2.161 179.751 177.584 0.010 0.000 1.186 115 A CA 1.599 53.637 52.037 0.001 0.000 0.624 115 A CB -0.594 18.400 19.000 -0.009 0.000 0.822 115 A HN 0.370 nan 8.150 nan 0.000 0.444 116 I N -0.531 120.064 120.570 0.042 0.000 2.163 116 I HA -0.299 3.851 4.170 -0.033 0.000 0.243 116 I C 2.552 178.674 176.117 0.007 0.000 1.085 116 I CA 1.868 63.198 61.300 0.050 0.000 1.347 116 I CB -0.466 37.617 38.000 0.138 0.000 1.044 116 I HN 0.442 nan 8.210 nan 0.000 0.408 117 E N 0.148 120.354 120.200 0.011 0.000 2.051 117 E HA -0.193 4.137 4.350 -0.033 0.000 0.192 117 E C 2.305 178.874 176.600 -0.052 0.000 0.991 117 E CA 1.482 57.841 56.400 -0.068 0.000 0.799 117 E CB -0.116 29.558 29.700 -0.043 0.000 0.748 117 E HN 0.276 nan 8.360 nan 0.000 0.449 118 V N 1.497 121.393 119.914 -0.030 0.000 2.295 118 V HA -0.244 3.856 4.120 -0.033 0.000 0.246 118 V C 2.180 178.251 176.094 -0.039 0.000 1.049 118 V CA 1.286 63.566 62.300 -0.033 0.000 1.024 118 V CB -0.331 31.474 31.823 -0.030 0.000 0.648 118 V HN 0.298 nan 8.190 nan 0.000 0.447 119 I N 0.541 121.089 120.570 -0.037 0.000 2.394 119 I HA -0.139 4.011 4.170 -0.033 0.000 0.251 119 I C 2.664 178.752 176.117 -0.049 0.000 1.136 119 I CA 1.666 62.941 61.300 -0.043 0.000 1.425 119 I CB -1.716 36.263 38.000 -0.035 0.000 1.079 119 I HN 0.295 nan 8.210 nan 0.000 0.425 120 A N 0.696 123.483 122.820 -0.055 0.000 1.902 120 A HA -0.212 4.088 4.320 -0.033 0.000 0.217 120 A C 2.001 179.555 177.584 -0.051 0.000 1.181 120 A CA 1.893 53.891 52.037 -0.066 0.000 0.623 120 A CB -0.536 18.410 19.000 -0.090 0.000 0.818 120 A HN 0.321 nan 8.150 nan 0.000 0.443 121 D N -0.091 120.283 120.400 -0.043 0.000 2.144 121 D HA 0.007 4.627 4.640 -0.033 0.000 0.200 121 D C 2.222 178.520 176.300 -0.004 0.000 0.978 121 D CA 1.351 55.341 54.000 -0.018 0.000 0.833 121 D CB -0.377 40.412 40.800 -0.019 0.000 0.961 121 D HN 0.412 nan 8.370 nan 0.000 0.470 122 A N 0.302 123.111 122.820 -0.020 0.000 1.933 122 A HA -0.189 4.111 4.320 -0.033 0.000 0.218 122 A C 2.509 180.079 177.584 -0.023 0.000 1.175 122 A CA 1.178 53.203 52.037 -0.019 0.000 0.628 122 A CB -0.948 18.023 19.000 -0.049 0.000 0.814 122 A HN 0.336 nan 8.150 nan 0.000 0.444 123 C N -0.782 118.497 119.300 -0.035 0.000 2.413 123 C HA -0.169 4.271 4.460 -0.033 0.000 0.276 123 C C 2.887 177.852 174.990 -0.042 0.000 1.248 123 C CA 1.302 60.297 59.018 -0.039 0.000 1.742 123 C CB -1.432 26.277 27.740 -0.051 0.000 2.017 123 C HN 0.673 nan 8.230 nan 0.000 0.481 124 Q N 0.439 120.222 119.800 -0.030 0.000 2.124 124 Q HA -0.142 4.178 4.340 -0.033 0.000 0.202 124 Q C 2.524 178.417 176.000 -0.178 0.000 0.977 124 Q CA 1.706 57.486 55.803 -0.038 0.000 0.850 124 Q CB -0.325 28.444 28.738 0.052 0.000 0.901 124 Q HN 0.767 nan 8.270 nan 0.000 0.429 125 A N 0.971 123.713 122.820 -0.130 0.000 1.877 125 A HA -0.160 4.140 4.320 -0.033 0.000 0.216 125 A C 2.066 179.616 177.584 -0.056 0.000 1.186 125 A CA 1.106 53.049 52.037 -0.157 0.000 0.620 125 A CB -0.667 18.398 19.000 0.109 0.000 0.822 125 A HN 0.281 nan 8.150 nan 0.000 0.443 126 L N -0.878 120.330 121.223 -0.024 0.000 2.093 126 L HA -0.178 4.142 4.340 -0.033 0.000 0.208 126 L C 2.472 179.064 176.870 -0.464 0.000 1.085 126 L CA 1.647 56.373 54.840 -0.191 0.000 0.755 126 L CB -0.516 41.426 42.059 -0.195 0.000 0.904 126 L HN 0.503 nan 8.230 nan 0.000 0.435 127 N N -0.190 118.385 118.700 -0.208 0.000 2.188 127 N HA -0.220 4.500 4.740 -0.033 0.000 0.184 127 N C 1.721 177.189 175.510 -0.069 0.000 1.018 127 N CA 0.905 53.897 53.050 -0.097 0.000 0.858 127 N CB -0.101 38.381 38.487 -0.009 0.000 0.989 127 N HN 0.182 nan 8.380 nan 0.000 0.426 128 F N 0.548 120.343 119.950 -0.259 0.000 2.102 128 F HA -0.129 4.378 4.527 -0.034 0.000 0.298 128 F C 2.660 178.340 175.800 -0.200 0.000 1.105 128 F CA 1.457 59.307 58.000 -0.251 0.000 1.239 128 F CB -0.886 37.835 39.000 -0.466 0.000 0.991 128 F HN -0.002 nan 8.300 nan 0.000 0.474 129 S N -0.555 115.067 115.700 -0.130 0.000 2.359 129 S HA -0.306 4.144 4.470 -0.033 0.000 0.223 129 S C 1.978 176.542 174.600 -0.060 0.000 1.039 129 S CA 2.063 60.169 58.200 -0.156 0.000 1.042 129 S CB -0.785 62.397 63.200 -0.030 0.000 0.915 129 S HN 0.686 nan 8.310 nan 0.000 0.439 130 H N 0.312 119.370 119.070 -0.019 0.000 2.421 130 H HA 0.014 4.550 4.556 -0.034 0.000 0.298 130 H C 2.428 177.707 175.328 -0.082 0.000 1.087 130 H CA 1.271 57.307 56.048 -0.021 0.000 1.330 130 H CB 0.047 29.819 29.762 0.016 0.000 1.388 130 H HN 0.494 nan 8.280 nan 0.000 0.526 131 Q N 0.389 120.165 119.800 -0.041 0.000 2.297 131 Q HA -0.032 4.288 4.340 -0.033 0.000 0.204 131 Q C 0.801 176.687 176.000 -0.191 0.000 0.962 131 Q CA 0.571 56.304 55.803 -0.116 0.000 0.879 131 Q CB 0.150 28.793 28.738 -0.158 0.000 0.947 131 Q HN 0.582 nan 8.270 nan 0.000 0.462 132 N N -0.031 118.502 118.700 -0.278 0.000 2.295 132 N HA 0.081 4.801 4.740 -0.033 0.000 0.221 132 N C 0.607 176.044 175.510 -0.123 0.000 1.129 132 N CA 0.671 53.570 53.050 -0.252 0.000 0.836 132 N CB 1.192 39.438 38.487 -0.402 0.000 1.040 132 N HN 0.363 nan 8.380 nan 0.000 0.494 133 G N 0.872 109.635 108.800 -0.063 0.000 2.184 133 G HA2 -0.238 3.702 3.960 -0.033 0.000 0.264 133 G HA3 -0.238 3.702 3.960 -0.033 0.000 0.264 133 G C 0.039 174.948 174.900 0.015 0.000 0.975 133 G CA -0.168 44.919 45.100 -0.020 0.000 0.642 133 G HN 0.285 nan 8.290 nan 0.000 0.536 134 I N 1.880 122.475 120.570 0.041 0.000 2.321 134 I HA 0.379 4.529 4.170 -0.033 0.000 0.291 134 I C 0.392 176.651 176.117 0.236 0.000 0.998 134 I CA -1.197 60.159 61.300 0.094 0.000 1.227 134 I CB 1.117 39.152 38.000 0.058 0.000 1.368 134 I HN -0.104 nan 8.210 nan 0.000 0.466 135 I N 5.841 126.531 120.570 0.200 0.000 2.395 135 I HA 0.088 4.238 4.170 -0.033 0.000 0.289 135 I C 1.655 177.925 176.117 0.254 0.000 1.023 135 I CA -0.151 61.303 61.300 0.257 0.000 1.350 135 I CB 0.696 38.756 38.000 0.101 0.000 1.409 135 I HN 0.608 nan 8.210 nan 0.000 0.507 136 H N 7.860 127.058 119.070 0.213 0.000 2.270 136 H HA -0.092 4.443 4.556 -0.034 0.000 0.299 136 H C 0.787 176.090 175.328 -0.042 0.000 1.077 136 H CA 2.416 58.460 56.048 -0.007 0.000 1.294 136 H CB 0.540 30.115 29.762 -0.311 0.000 1.371 136 H HN 0.627 nan 8.280 nan 0.000 0.491 137 R N -1.235 119.398 120.500 0.221 0.000 3.405 137 R HA -0.167 4.153 4.340 -0.033 0.000 0.458 137 R C -0.368 176.015 176.300 0.139 0.000 0.589 137 R CA 1.276 57.451 56.100 0.125 0.000 1.480 137 R CB -1.537 28.794 30.300 0.052 0.000 2.107 137 R HN 0.332 nan 8.270 nan 0.000 0.379 138 D N 0.783 121.357 120.400 0.290 0.000 2.879 138 D HA 0.228 4.848 4.640 -0.033 0.000 0.351 138 D C -0.899 175.367 176.300 -0.056 0.000 1.239 138 D CA -0.162 53.921 54.000 0.138 0.000 0.771 138 D CB 0.907 41.776 40.800 0.115 0.000 1.176 138 D HN -0.004 nan 8.370 nan 0.000 0.496 139 V N 2.869 122.634 119.914 -0.248 0.000 2.479 139 V HA 0.273 4.373 4.120 -0.033 0.000 0.281 139 V C 0.483 176.407 176.094 -0.283 0.000 1.031 139 V CA 0.425 62.444 62.300 -0.468 0.000 1.038 139 V CB 0.455 32.039 31.823 -0.398 0.000 0.981 139 V HN 0.343 nan 8.190 nan 0.000 0.478 140 K N 4.145 124.318 120.400 -0.377 0.000 2.607 140 K HA 0.491 4.791 4.320 -0.033 0.000 0.287 140 K C -2.914 173.395 176.600 -0.485 0.000 0.996 140 K CA -1.646 54.297 56.287 -0.573 0.000 0.876 140 K CB 1.548 33.785 32.500 -0.438 0.000 1.496 140 K HN 0.080 nan 8.250 nan 0.000 0.415 141 P HA -0.211 nan 4.420 nan 0.000 0.216 141 P C 1.068 178.246 177.300 -0.204 0.000 1.150 141 P CA 2.137 65.049 63.100 -0.314 0.000 0.843 141 P CB 0.019 31.561 31.700 -0.263 0.000 0.787 142 A N -1.062 121.644 122.820 -0.190 0.000 2.119 142 A HA -0.103 4.197 4.320 -0.033 0.000 0.217 142 A C 1.849 179.368 177.584 -0.108 0.000 1.153 142 A CA 1.251 53.212 52.037 -0.127 0.000 0.692 142 A CB -0.929 18.010 19.000 -0.103 0.000 0.799 142 A HN 0.119 nan 8.150 nan 0.000 0.458 143 N N -0.488 118.132 118.700 -0.133 0.000 2.270 143 N HA 0.251 4.971 4.740 -0.033 0.000 0.198 143 N C -0.566 174.883 175.510 -0.102 0.000 1.117 143 N CA 0.310 53.301 53.050 -0.099 0.000 0.845 143 N CB 0.342 38.767 38.487 -0.104 0.000 0.980 143 N HN 0.427 nan 8.380 nan 0.000 0.486 144 I N 0.994 121.495 120.570 -0.114 0.000 2.418 144 I HA 0.312 4.462 4.170 -0.033 0.000 0.287 144 I C -0.368 175.708 176.117 -0.067 0.000 1.008 144 I CA -0.327 60.920 61.300 -0.088 0.000 1.104 144 I CB 1.655 39.588 38.000 -0.112 0.000 1.264 144 I HN -0.311 nan 8.210 nan 0.000 0.438 145 M N 6.094 125.666 119.600 -0.047 0.000 2.472 145 M HA 0.552 5.012 4.480 -0.033 0.000 0.331 145 M C -0.864 175.409 176.300 -0.045 0.000 1.170 145 M CA -0.919 54.352 55.300 -0.047 0.000 1.009 145 M CB 2.352 34.925 32.600 -0.046 0.000 1.672 145 M HN 0.269 nan 8.290 nan 0.000 0.453 146 I N 1.871 122.414 120.570 -0.046 0.000 2.336 146 I HA 0.254 4.404 4.170 -0.033 0.000 0.292 146 I C 0.613 176.699 176.117 -0.053 0.000 0.991 146 I CA -0.406 60.868 61.300 -0.044 0.000 1.227 146 I CB 1.020 38.998 38.000 -0.036 0.000 1.366 146 I HN 0.745 nan 8.210 nan 0.000 0.466 147 S N 4.818 120.481 115.700 -0.061 0.000 2.608 147 S HA 0.384 4.834 4.470 -0.033 0.000 0.261 147 S C 1.390 175.955 174.600 -0.058 0.000 1.314 147 S CA 0.061 58.214 58.200 -0.079 0.000 0.992 147 S CB 1.161 64.306 63.200 -0.092 0.000 0.935 147 S HN 0.717 nan 8.310 nan 0.000 0.564 148 A N 0.962 123.745 122.820 -0.061 0.000 1.978 148 A HA -0.020 4.280 4.320 -0.033 0.000 0.220 148 A C 2.157 179.722 177.584 -0.031 0.000 1.170 148 A CA 1.882 53.896 52.037 -0.037 0.000 0.636 148 A CB -1.678 17.304 19.000 -0.030 0.000 0.810 148 A HN 1.279 nan 8.150 nan 0.000 0.448 149 T N -3.631 110.901 114.554 -0.038 0.000 3.278 149 T HA 0.160 4.490 4.350 -0.033 0.000 0.251 149 T C 0.398 175.080 174.700 -0.031 0.000 1.039 149 T CA 0.239 62.321 62.100 -0.030 0.000 0.935 149 T CB -0.601 68.248 68.868 -0.031 0.000 1.034 149 T HN 0.470 nan 8.240 nan 0.000 0.575 150 N N 0.666 119.346 118.700 -0.033 0.000 2.741 150 N HA -0.139 4.581 4.740 -0.033 0.000 0.250 150 N C 0.101 175.590 175.510 -0.035 0.000 1.115 150 N CA 0.867 53.899 53.050 -0.030 0.000 0.724 150 N CB -1.594 36.880 38.487 -0.022 0.000 1.090 150 N HN 0.867 nan 8.380 nan 0.000 0.558 151 A N -0.098 122.697 122.820 -0.042 0.000 2.316 151 A HA 0.574 4.874 4.320 -0.033 0.000 0.284 151 A C 0.652 178.212 177.584 -0.040 0.000 1.115 151 A CA -0.343 51.668 52.037 -0.043 0.000 0.812 151 A CB 1.060 20.029 19.000 -0.051 0.000 1.064 151 A HN 0.041 nan 8.150 nan 0.000 0.489 152 V N 3.494 123.389 119.914 -0.032 0.000 2.465 152 V HA 0.330 4.430 4.120 -0.033 0.000 0.279 152 V C -0.037 176.051 176.094 -0.010 0.000 1.045 152 V CA -0.276 62.010 62.300 -0.023 0.000 0.938 152 V CB 1.125 32.936 31.823 -0.019 0.000 0.986 152 V HN 0.795 nan 8.190 nan 0.000 0.467 153 K N 4.153 124.549 120.400 -0.008 0.000 2.545 153 K HA 0.539 4.839 4.320 -0.033 0.000 0.252 153 K C -1.218 175.406 176.600 0.041 0.000 0.948 153 K CA -0.514 55.782 56.287 0.015 0.000 0.827 153 K CB 2.288 34.781 32.500 -0.012 0.000 1.128 153 K HN 0.408 nan 8.250 nan 0.000 0.429 154 V N 4.576 124.557 119.914 0.113 0.000 2.539 154 V HA 0.536 4.636 4.120 -0.033 0.000 0.292 154 V C 0.364 176.633 176.094 0.292 0.000 1.045 154 V CA -0.732 61.662 62.300 0.157 0.000 0.945 154 V CB 1.340 33.288 31.823 0.208 0.000 0.993 154 V HN 0.772 nan 8.190 nan 0.000 0.464 155 M N 1.073 120.791 119.600 0.197 0.000 2.667 155 M HA 0.716 5.176 4.480 -0.033 0.000 0.286 155 M C -1.138 175.254 176.300 0.153 0.000 1.270 155 M CA -0.647 54.783 55.300 0.217 0.000 0.826 155 M CB 2.389 35.045 32.600 0.094 0.000 1.743 155 M HN 0.518 nan 8.290 nan 0.000 0.460 156 D N 0.902 121.369 120.400 0.111 0.000 2.778 156 D HA -0.115 4.505 4.640 -0.033 0.000 0.246 156 D C -1.482 174.624 176.300 -0.324 0.000 1.107 156 D CA 0.920 54.894 54.000 -0.044 0.000 0.732 156 D CB -1.560 39.216 40.800 -0.039 0.000 1.055 156 D HN 0.568 nan 8.370 nan 0.000 0.429 157 F N 0.396 120.095 119.950 -0.417 0.000 2.389 157 F HA 0.464 4.971 4.527 -0.033 0.000 0.337 157 F C 1.959 177.557 175.800 -0.337 0.000 1.112 157 F CA 0.915 58.550 58.000 -0.608 0.000 1.192 157 F CB 1.575 40.401 39.000 -0.290 0.000 1.185 157 F HN 0.209 nan 8.300 nan 0.000 0.552 158 G N 2.669 111.392 108.800 -0.128 0.000 2.143 158 G HA2 -0.289 3.651 3.960 -0.033 0.000 0.249 158 G HA3 -0.289 3.651 3.960 -0.033 0.000 0.249 158 G C -0.172 174.699 174.900 -0.049 0.000 0.981 158 G CA -0.373 44.712 45.100 -0.025 0.000 0.665 158 G HN 0.521 nan 8.290 nan 0.000 0.528 159 I N 1.396 121.916 120.570 -0.085 0.000 2.365 159 I HA 0.575 4.725 4.170 -0.033 0.000 0.291 159 I C 1.097 177.189 176.117 -0.042 0.000 1.004 159 I CA -0.289 60.970 61.300 -0.067 0.000 1.311 159 I CB 1.454 39.402 38.000 -0.086 0.000 1.401 159 I HN 0.276 nan 8.210 nan 0.000 0.491 178 G N 2.930 111.784 108.800 0.090 0.000 2.343 178 G HA2 0.224 4.164 3.960 -0.033 0.000 0.562 178 G HA3 0.224 4.164 3.960 -0.033 0.000 0.562 178 G C -1.223 173.734 174.900 0.094 0.000 1.269 178 G CA -0.254 44.902 45.100 0.093 0.000 1.011 178 G HN 0.658 nan 8.290 nan 0.000 0.498 179 T N -0.522 114.107 114.554 0.124 0.000 2.848 179 T HA 0.663 4.993 4.350 -0.033 0.000 0.285 179 T C 1.366 176.125 174.700 0.098 0.000 0.995 179 T CA 0.865 63.032 62.100 0.111 0.000 0.970 179 T CB 1.161 70.105 68.868 0.126 0.000 0.976 179 T HN 2.031 nan 8.240 nan 0.000 0.441 180 A N 3.619 126.473 122.820 0.056 0.000 2.194 180 A HA -0.101 4.199 4.320 -0.033 0.000 0.220 180 A C 1.997 179.613 177.584 0.052 0.000 1.162 180 A CA 1.423 53.489 52.037 0.049 0.000 0.674 180 A CB -0.542 18.497 19.000 0.066 0.000 0.789 180 A HN 0.940 nan 8.150 nan 0.000 0.470 181 Q N -2.026 117.716 119.800 -0.097 0.000 2.368 181 Q HA -0.196 4.124 4.340 -0.033 0.000 0.210 181 Q C 0.430 176.111 176.000 -0.532 0.000 0.982 181 Q CA 1.470 57.051 55.803 -0.369 0.000 0.884 181 Q CB -0.169 28.118 28.738 -0.751 0.000 0.933 181 Q HN 0.962 nan 8.270 nan 0.000 0.460 182 Y N -1.337 119.071 120.300 0.179 0.000 2.527 182 Y HA 0.263 4.792 4.550 -0.036 0.000 0.247 182 Y C 0.363 176.268 175.900 0.009 0.000 1.138 182 Y CA -0.414 57.751 58.100 0.108 0.000 1.228 182 Y CB 0.635 39.125 38.460 0.050 0.000 1.252 182 Y HN -0.091 nan 8.280 nan 0.000 0.531 183 L N 1.457 122.629 121.223 -0.085 0.000 2.417 183 L HA 0.238 4.558 4.340 -0.033 0.000 0.268 183 L C 0.812 177.442 176.870 -0.399 0.000 1.158 183 L CA -0.542 54.199 54.840 -0.164 0.000 0.819 183 L CB 0.834 42.807 42.059 -0.143 0.000 1.112 183 L HN 0.175 nan 8.230 nan 0.000 0.458 184 S N 1.843 117.354 115.700 -0.315 0.000 2.585 184 S HA 0.184 4.634 4.470 -0.033 0.000 0.273 184 S C -1.864 172.391 174.600 -0.576 0.000 1.339 184 S CA -1.164 56.622 58.200 -0.690 0.000 1.028 184 S CB 0.959 63.911 63.200 -0.412 0.000 0.906 184 S HN 0.420 nan 8.310 nan 0.000 0.528 185 P HA -0.215 nan 4.420 nan 0.000 0.217 185 P C 1.610 178.774 177.300 -0.227 0.000 1.148 185 P CA 1.551 64.450 63.100 -0.336 0.000 0.834 185 P CB -0.052 31.471 31.700 -0.295 0.000 0.783 186 E N 0.160 120.227 120.200 -0.222 0.000 2.072 186 E HA -0.208 4.122 4.350 -0.033 0.000 0.190 186 E C 1.893 178.423 176.600 -0.117 0.000 0.982 186 E CA 1.169 57.484 56.400 -0.142 0.000 0.803 186 E CB -1.075 28.555 29.700 -0.117 0.000 0.755 186 E HN 0.341 nan 8.360 nan 0.000 0.453 187 Q N 0.654 120.375 119.800 -0.131 0.000 2.170 187 Q HA -0.031 4.289 4.340 -0.033 0.000 0.203 187 Q C 2.236 178.182 176.000 -0.090 0.000 0.976 187 Q CA 1.603 57.348 55.803 -0.097 0.000 0.858 187 Q CB -0.218 28.466 28.738 -0.090 0.000 0.907 187 Q HN 0.454 nan 8.270 nan 0.000 0.433 188 A N 1.026 123.776 122.820 -0.117 0.000 2.019 188 A HA -0.156 4.144 4.320 -0.033 0.000 0.219 188 A C 1.530 179.078 177.584 -0.060 0.000 1.164 188 A CA 1.119 53.106 52.037 -0.083 0.000 0.644 188 A CB -0.155 18.789 19.000 -0.093 0.000 0.805 188 A HN 0.213 nan 8.150 nan 0.000 0.449 189 R N -0.617 119.841 120.500 -0.069 0.000 2.515 189 R HA 0.323 4.643 4.340 -0.033 0.000 0.294 189 R C 0.812 177.085 176.300 -0.045 0.000 1.021 189 R CA 0.322 56.390 56.100 -0.052 0.000 1.081 189 R CB -0.194 30.071 30.300 -0.057 0.000 1.263 189 R HN 0.435 nan 8.270 nan 0.000 0.557 190 G N 2.034 110.807 108.800 -0.045 0.000 2.247 190 G HA2 -0.267 3.673 3.960 -0.033 0.000 0.265 190 G HA3 -0.267 3.673 3.960 -0.033 0.000 0.265 190 G C -0.780 174.098 174.900 -0.038 0.000 0.861 190 G CA 0.496 45.573 45.100 -0.038 0.000 1.289 190 G HN 0.290 nan 8.290 nan 0.000 0.403 191 D N -0.589 119.783 120.400 -0.046 0.000 2.654 191 D HA 0.624 5.244 4.640 -0.033 0.000 0.255 191 D C 0.798 177.074 176.300 -0.041 0.000 1.101 191 D CA 0.097 54.071 54.000 -0.043 0.000 1.116 191 D CB 0.683 41.453 40.800 -0.051 0.000 1.348 191 D HN 0.456 nan 8.370 nan 0.000 0.609 192 S N -0.290 115.387 115.700 -0.038 0.000 2.546 192 S HA 0.339 4.789 4.470 -0.033 0.000 0.290 192 S C 0.270 174.845 174.600 -0.041 0.000 1.290 192 S CA -0.797 57.382 58.200 -0.035 0.000 1.069 192 S CB -0.021 63.159 63.200 -0.033 0.000 0.846 192 S HN 0.404 nan 8.310 nan 0.000 0.495 193 V N 0.555 120.448 119.914 -0.035 0.000 2.581 193 V HA 0.888 4.988 4.120 -0.033 0.000 0.303 193 V C -0.645 175.427 176.094 -0.036 0.000 1.041 193 V CA -0.807 61.472 62.300 -0.035 0.000 0.907 193 V CB 1.394 33.203 31.823 -0.024 0.000 0.994 193 V HN 1.033 nan 8.190 nan 0.000 0.442 194 D N 3.883 124.254 120.400 -0.049 0.000 2.904 194 D HA 0.670 5.290 4.640 -0.033 0.000 0.290 194 D C 1.102 177.321 176.300 -0.135 0.000 1.180 194 D CA -0.022 53.928 54.000 -0.083 0.000 1.065 194 D CB 1.066 41.820 40.800 -0.077 0.000 1.386 194 D HN 0.711 nan 8.370 nan 0.000 0.599 195 A N -0.496 122.162 122.820 -0.271 0.000 1.986 195 A HA -0.194 4.106 4.320 -0.033 0.000 0.220 195 A C 2.039 179.554 177.584 -0.115 0.000 1.171 195 A CA 1.646 53.395 52.037 -0.480 0.000 0.640 195 A CB -0.817 17.840 19.000 -0.572 0.000 0.811 195 A HN 0.481 nan 8.150 nan 0.000 0.451 196 R N -0.243 120.232 120.500 -0.042 0.000 2.189 196 R HA -0.012 4.308 4.340 -0.033 0.000 0.218 196 R C 2.326 178.673 176.300 0.079 0.000 1.074 196 R CA 1.201 57.327 56.100 0.043 0.000 0.991 196 R CB -0.203 30.116 30.300 0.031 0.000 0.883 196 R HN 0.526 nan 8.270 nan 0.000 0.457 197 S N 0.930 116.652 115.700 0.037 0.000 2.368 197 S HA -0.115 4.335 4.470 -0.033 0.000 0.224 197 S C 1.189 175.858 174.600 0.114 0.000 1.029 197 S CA 1.224 59.453 58.200 0.047 0.000 0.988 197 S CB -0.170 63.028 63.200 -0.003 0.000 0.838 197 S HN 0.257 nan 8.310 nan 0.000 0.462 198 D N 1.344 121.813 120.400 0.115 0.000 2.123 198 D HA -0.068 4.552 4.640 -0.033 0.000 0.196 198 D C 2.034 178.425 176.300 0.153 0.000 0.992 198 D CA 0.696 54.787 54.000 0.152 0.000 0.833 198 D CB -0.566 40.406 40.800 0.287 0.000 0.954 198 D HN 0.146 nan 8.370 nan 0.000 0.455 199 V N 0.379 120.400 119.914 0.179 0.000 2.287 199 V HA -0.292 3.808 4.120 -0.033 0.000 0.248 199 V C 2.163 178.369 176.094 0.187 0.000 1.053 199 V CA 1.688 64.096 62.300 0.181 0.000 1.027 199 V CB -0.650 31.298 31.823 0.208 0.000 0.646 199 V HN 0.260 nan 8.190 nan 0.000 0.447 200 Y N 1.088 121.439 120.300 0.085 0.000 2.145 200 Y HA -0.265 4.266 4.550 -0.033 0.000 0.286 200 Y C 2.768 178.719 175.900 0.086 0.000 1.145 200 Y CA 2.130 60.280 58.100 0.084 0.000 1.148 200 Y CB -0.189 38.303 38.460 0.054 0.000 0.981 200 Y HN 0.228 nan 8.280 nan 0.000 0.507 201 S N 0.362 116.233 115.700 0.285 0.000 2.382 201 S HA -0.184 4.266 4.470 -0.033 0.000 0.228 201 S C 1.816 176.455 174.600 0.065 0.000 1.027 201 S CA 1.330 59.646 58.200 0.194 0.000 0.991 201 S CB -0.617 62.669 63.200 0.145 0.000 0.823 201 S HN 0.443 nan 8.310 nan 0.000 0.469 202 L N 2.137 123.375 121.223 0.025 0.000 2.093 202 L HA 0.059 4.379 4.340 -0.033 0.000 0.208 202 L C 2.273 179.143 176.870 -0.000 0.000 1.085 202 L CA 1.640 56.469 54.840 -0.018 0.000 0.755 202 L CB -1.256 40.795 42.059 -0.014 0.000 0.904 202 L HN 0.311 nan 8.230 nan 0.000 0.435 203 G N -1.141 107.660 108.800 0.002 0.000 2.469 203 G HA2 -0.314 3.626 3.960 -0.033 0.000 0.219 203 G HA3 -0.314 3.626 3.960 -0.033 0.000 0.219 203 G C 1.592 176.481 174.900 -0.018 0.000 1.150 203 G CA 1.150 46.237 45.100 -0.021 0.000 0.763 203 G HN 0.535 nan 8.290 nan 0.000 0.561 204 C N -0.219 119.058 119.300 -0.039 0.000 2.429 204 C HA 0.020 4.460 4.460 -0.033 0.000 0.277 204 C C 3.070 178.163 174.990 0.172 0.000 1.262 204 C CA 0.645 59.703 59.018 0.066 0.000 1.733 204 C CB -0.945 26.936 27.740 0.235 0.000 2.010 204 C HN 0.297 nan 8.230 nan 0.000 0.483 205 V N 0.932 120.901 119.914 0.093 0.000 2.295 205 V HA -0.204 3.896 4.120 -0.033 0.000 0.246 205 V C 2.403 178.519 176.094 0.036 0.000 1.049 205 V CA 1.996 64.299 62.300 0.006 0.000 1.024 205 V CB -0.842 30.913 31.823 -0.112 0.000 0.648 205 V HN 0.496 nan 8.190 nan 0.000 0.447 206 L N -0.365 120.879 121.223 0.034 0.000 2.013 206 L HA -0.248 4.072 4.340 -0.033 0.000 0.212 206 L C 2.292 179.196 176.870 0.056 0.000 1.073 206 L CA 2.240 57.098 54.840 0.030 0.000 0.753 206 L CB -0.997 41.077 42.059 0.025 0.000 0.890 206 L HN 0.448 nan 8.230 nan 0.000 0.432 207 Y N 0.211 120.487 120.300 -0.040 0.000 2.151 207 Y HA -0.346 4.184 4.550 -0.032 0.000 0.284 207 Y C 2.712 178.583 175.900 -0.049 0.000 1.166 207 Y CA 2.287 60.354 58.100 -0.055 0.000 1.163 207 Y CB 0.010 38.415 38.460 -0.090 0.000 0.974 207 Y HN 0.484 nan 8.280 nan 0.000 0.511 208 E N -0.524 119.818 120.200 0.238 0.000 2.072 208 E HA -0.160 4.170 4.350 -0.033 0.000 0.190 208 E C 2.107 178.726 176.600 0.032 0.000 0.982 208 E CA 1.519 58.014 56.400 0.158 0.000 0.803 208 E CB -0.114 29.695 29.700 0.181 0.000 0.755 208 E HN 0.437 nan 8.360 nan 0.000 0.453 209 V N -0.601 119.316 119.914 0.005 0.000 2.515 209 V HA -0.173 3.927 4.120 -0.033 0.000 0.250 209 V C 2.208 178.255 176.094 -0.077 0.000 1.058 209 V CA 1.204 63.483 62.300 -0.036 0.000 1.064 209 V CB -0.639 31.165 31.823 -0.032 0.000 0.675 209 V HN 0.202 nan 8.190 nan 0.000 0.461 210 L N 1.329 122.497 121.223 -0.092 0.000 2.095 210 L HA -0.046 4.274 4.340 -0.033 0.000 0.204 210 L C 2.838 179.560 176.870 -0.246 0.000 1.080 210 L CA 2.028 56.787 54.840 -0.136 0.000 0.759 210 L CB -0.716 41.260 42.059 -0.138 0.000 0.914 210 L HN 0.611 nan 8.230 nan 0.000 0.439 211 T N -5.010 109.386 114.554 -0.264 0.000 3.015 211 T HA 0.266 4.596 4.350 -0.033 0.000 0.250 211 T C 1.491 176.010 174.700 -0.303 0.000 1.057 211 T CA 0.559 62.468 62.100 -0.319 0.000 1.066 211 T CB 0.854 69.578 68.868 -0.240 0.000 0.959 211 T HN 0.407 nan 8.240 nan 0.000 0.488 212 G N 0.961 109.657 108.800 -0.172 0.000 2.195 212 G HA2 -0.168 3.772 3.960 -0.033 0.000 0.246 212 G HA3 -0.168 3.772 3.960 -0.033 0.000 0.246 212 G C -0.201 174.698 174.900 -0.001 0.000 0.984 212 G CA 0.099 45.142 45.100 -0.095 0.000 0.633 212 G HN 0.623 nan 8.290 nan 0.000 0.525 213 E N 0.750 120.979 120.200 0.049 0.000 2.288 213 E HA 0.473 4.803 4.350 -0.033 0.000 0.268 213 E C -2.718 173.971 176.600 0.149 0.000 0.885 213 E CA -1.779 54.675 56.400 0.091 0.000 0.767 213 E CB 3.029 32.783 29.700 0.090 0.000 1.220 213 E HN 0.156 nan 8.360 nan 0.000 0.427 214 P HA 0.181 nan 4.420 nan 0.000 0.274 214 P C -2.128 174.960 177.300 -0.355 0.000 1.256 214 P CA -1.320 61.757 63.100 -0.037 0.000 0.795 214 P CB 0.219 31.867 31.700 -0.087 0.000 1.038 215 P HA -0.039 nan 4.420 nan 0.000 0.216 215 P C -0.288 176.266 177.300 -1.244 0.000 1.150 215 P CA 1.652 63.833 63.100 -1.531 0.000 0.837 215 P CB -0.060 30.611 31.700 -1.716 0.000 0.786 216 F N -1.013 118.722 119.950 -0.358 0.000 2.547 216 F HA 0.423 4.930 4.527 -0.033 0.000 0.316 216 F C 0.546 176.227 175.800 -0.199 0.000 1.121 216 F CA -0.844 56.985 58.000 -0.284 0.000 0.911 216 F CB 1.253 39.995 39.000 -0.430 0.000 1.179 216 F HN -0.334 nan 8.300 nan 0.000 0.443 217 T N -0.604 113.980 114.554 0.050 0.000 2.930 217 T HA 0.997 5.327 4.350 -0.033 0.000 0.290 217 T C -0.341 174.382 174.700 0.038 0.000 1.052 217 T CA -0.933 61.182 62.100 0.024 0.000 1.017 217 T CB 2.136 71.013 68.868 0.015 0.000 1.137 217 T HN 1.058 nan 8.240 nan 0.000 0.511 218 G N 0.080 108.895 108.800 0.026 0.000 2.547 218 G HA2 0.422 4.362 3.960 -0.033 0.000 0.291 218 G HA3 0.422 4.362 3.960 -0.033 0.000 0.291 218 G C 0.055 174.965 174.900 0.017 0.000 1.471 218 G CA -0.189 44.924 45.100 0.022 0.000 0.798 218 G HN 0.726 nan 8.290 nan 0.000 0.504 219 D N -1.084 119.322 120.400 0.010 0.000 2.265 219 D HA -0.059 4.561 4.640 -0.033 0.000 0.208 219 D C 1.053 177.359 176.300 0.011 0.000 0.977 219 D CA 1.531 55.536 54.000 0.009 0.000 0.871 219 D CB 0.142 40.942 40.800 0.001 0.000 0.925 219 D HN 0.737 nan 8.370 nan 0.000 0.485 220 S N -1.414 114.292 115.700 0.010 0.000 2.607 220 S HA 0.477 4.927 4.470 -0.033 0.000 0.273 220 S C -2.586 172.026 174.600 0.020 0.000 1.148 220 S CA -1.123 57.085 58.200 0.013 0.000 0.833 220 S CB 2.267 65.469 63.200 0.005 0.000 1.130 220 S HN -0.287 nan 8.310 nan 0.000 0.470 221 P HA 0.054 nan 4.420 nan 0.000 0.220 221 P C 1.481 178.802 177.300 0.034 0.000 1.152 221 P CA 0.325 63.445 63.100 0.032 0.000 0.812 221 P CB 0.033 31.752 31.700 0.032 0.000 0.792 222 V N -0.396 119.533 119.914 0.025 0.000 2.548 222 V HA -0.156 3.944 4.120 -0.033 0.000 0.249 222 V C 2.472 178.591 176.094 0.042 0.000 1.055 222 V CA 2.327 64.644 62.300 0.029 0.000 1.065 222 V CB -1.022 30.809 31.823 0.014 0.000 0.681 222 V HN 0.157 nan 8.190 nan 0.000 0.462 223 S N -0.100 115.613 115.700 0.022 0.000 2.368 223 S HA -0.157 4.293 4.470 -0.033 0.000 0.224 223 S C 2.052 176.685 174.600 0.054 0.000 1.029 223 S CA 2.150 60.362 58.200 0.020 0.000 0.988 223 S CB -0.337 62.858 63.200 -0.009 0.000 0.838 223 S HN 0.744 nan 8.310 nan 0.000 0.462 224 V N 0.376 120.310 119.914 0.034 0.000 2.453 224 V HA 0.183 4.283 4.120 -0.033 0.000 0.247 224 V C 2.582 178.681 176.094 0.008 0.000 1.048 224 V CA 1.533 63.836 62.300 0.005 0.000 1.049 224 V CB -1.681 30.162 31.823 0.033 0.000 0.672 224 V HN 0.500 nan 8.190 nan 0.000 0.457 225 A N -0.152 122.717 122.820 0.082 0.000 1.933 225 A HA -0.186 4.114 4.320 -0.033 0.000 0.218 225 A C 2.185 179.775 177.584 0.010 0.000 1.175 225 A CA 1.909 54.001 52.037 0.091 0.000 0.628 225 A CB -1.009 18.023 19.000 0.054 0.000 0.814 225 A HN 0.855 nan 8.150 nan 0.000 0.444 226 Y N 0.669 120.911 120.300 -0.096 0.000 2.165 226 Y HA -0.287 4.241 4.550 -0.035 0.000 0.286 226 Y C 2.412 178.182 175.900 -0.218 0.000 1.155 226 Y CA 2.419 60.445 58.100 -0.123 0.000 1.164 226 Y CB -0.398 38.003 38.460 -0.098 0.000 0.978 226 Y HN 0.441 nan 8.280 nan 0.000 0.513 227 Q N -0.922 118.678 119.800 -0.333 0.000 2.079 227 Q HA -0.214 4.106 4.340 -0.033 0.000 0.200 227 Q C 2.123 177.439 176.000 -1.139 0.000 0.974 227 Q CA 1.441 56.794 55.803 -0.751 0.000 0.840 227 Q CB -0.343 27.921 28.738 -0.789 0.000 0.898 227 Q HN 0.622 nan 8.270 nan 0.000 0.430 228 H N -0.297 118.272 119.070 -0.835 0.000 2.353 228 H HA -0.126 4.410 4.556 -0.033 0.000 0.298 228 H C 2.182 177.290 175.328 -0.367 0.000 1.103 228 H CA 1.570 57.320 56.048 -0.497 0.000 1.293 228 H CB -0.060 29.581 29.762 -0.202 0.000 1.372 228 H HN 0.101 nan 8.280 nan 0.000 0.501 229 V N 0.770 120.521 119.914 -0.271 0.000 2.323 229 V HA -0.142 3.958 4.120 -0.033 0.000 0.244 229 V C 2.353 178.262 176.094 -0.309 0.000 1.041 229 V CA 1.556 63.701 62.300 -0.258 0.000 1.025 229 V CB -0.037 31.645 31.823 -0.235 0.000 0.656 229 V HN 0.291 nan 8.190 nan 0.000 0.451 230 R N -0.545 119.649 120.500 -0.510 0.000 2.279 230 R HA 0.277 4.597 4.340 -0.033 0.000 0.195 230 R C 0.436 176.545 176.300 -0.318 0.000 0.905 230 R CA 0.164 55.986 56.100 -0.463 0.000 1.044 230 R CB 0.362 30.201 30.300 -0.769 0.000 1.056 230 R HN 0.479 nan 8.270 nan 0.000 0.535 231 E N 1.625 121.617 120.200 -0.345 0.000 2.183 231 E HA 0.189 4.519 4.350 -0.033 0.000 0.271 231 E C -0.904 175.713 176.600 0.029 0.000 0.919 231 E CA -0.554 55.753 56.400 -0.156 0.000 0.781 231 E CB 1.937 31.535 29.700 -0.170 0.000 1.140 231 E HN -0.063 nan 8.360 nan 0.000 0.402 232 D N 3.498 123.963 120.400 0.109 0.000 2.350 232 D HA 0.191 4.811 4.640 -0.033 0.000 0.249 232 D C -2.083 174.366 176.300 0.249 0.000 1.119 232 D CA -1.316 52.786 54.000 0.169 0.000 0.886 232 D CB 0.637 41.496 40.800 0.098 0.000 1.195 232 D HN 0.046 nan 8.370 nan 0.000 0.437 233 P HA 0.137 nan 4.420 nan 0.000 0.271 233 P C 0.186 177.512 177.300 0.044 0.000 1.218 233 P CA -0.249 62.813 63.100 -0.063 0.000 0.780 233 P CB 0.655 32.213 31.700 -0.237 0.000 0.901 234 I N 3.995 124.591 120.570 0.044 0.000 2.618 234 I HA 0.067 4.217 4.170 -0.033 0.000 0.284 234 I C -1.854 174.358 176.117 0.158 0.000 1.146 234 I CA -1.799 59.561 61.300 0.101 0.000 1.425 234 I CB 0.093 38.150 38.000 0.096 0.000 1.383 234 I HN 0.172 nan 8.210 nan 0.000 0.562 235 P HA 0.048 nan 4.420 nan 0.000 0.265 235 P C -2.026 175.256 177.300 -0.030 0.000 1.193 235 P CA -0.917 62.213 63.100 0.051 0.000 0.765 235 P CB 0.131 31.845 31.700 0.024 0.000 0.823 236 P HA -0.284 nan 4.420 nan 0.000 0.217 236 P C 1.524 178.730 177.300 -0.156 0.000 1.158 236 P CA 2.143 65.027 63.100 -0.359 0.000 0.887 236 P CB -0.352 31.126 31.700 -0.370 0.000 0.792 237 S N -0.977 114.671 115.700 -0.087 0.000 2.419 237 S HA -0.108 4.342 4.470 -0.033 0.000 0.233 237 S C 2.027 176.605 174.600 -0.036 0.000 1.016 237 S CA 1.147 59.316 58.200 -0.052 0.000 0.974 237 S CB -1.301 61.875 63.200 -0.040 0.000 0.786 237 S HN 0.152 nan 8.310 nan 0.000 0.492 238 A N 1.790 124.596 122.820 -0.023 0.000 2.014 238 A HA 0.149 4.449 4.320 -0.033 0.000 0.218 238 A C 2.346 179.933 177.584 0.005 0.000 1.163 238 A CA 0.788 52.822 52.037 -0.005 0.000 0.652 238 A CB -0.363 18.644 19.000 0.012 0.000 0.808 238 A HN 0.526 nan 8.150 nan 0.000 0.449 239 R N -2.225 118.279 120.500 0.007 0.000 2.254 239 R HA 0.126 4.446 4.340 -0.033 0.000 0.195 239 R C -0.183 176.173 176.300 0.092 0.000 0.957 239 R CA 0.510 56.633 56.100 0.038 0.000 1.024 239 R CB 0.123 30.444 30.300 0.035 0.000 0.952 239 R HN 0.679 nan 8.270 nan 0.000 0.484 240 H N -0.301 118.727 119.070 -0.069 0.000 3.085 240 H HA 0.217 4.754 4.556 -0.033 0.000 0.356 240 H C -1.409 173.882 175.328 -0.061 0.000 1.178 240 H CA -0.611 55.399 56.048 -0.064 0.000 1.214 240 H CB 1.272 30.985 29.762 -0.082 0.000 1.881 240 H HN -0.109 nan 8.280 nan 0.000 0.538 241 E N 1.875 121.764 120.200 -0.518 0.000 2.283 241 E HA 0.437 4.767 4.350 -0.033 0.000 0.271 241 E C 0.345 176.750 176.600 -0.324 0.000 1.031 241 E CA 0.127 56.330 56.400 -0.329 0.000 0.868 241 E CB 1.476 31.021 29.700 -0.258 0.000 1.094 241 E HN 0.951 nan 8.360 nan 0.000 0.401 242 G N 1.689 110.396 108.800 -0.156 0.000 2.159 242 G HA2 -0.230 3.710 3.960 -0.033 0.000 0.227 242 G HA3 -0.230 3.710 3.960 -0.033 0.000 0.227 242 G C -0.068 174.804 174.900 -0.046 0.000 0.986 242 G CA -0.337 44.708 45.100 -0.091 0.000 0.651 242 G HN 0.331 nan 8.290 nan 0.000 0.523 243 L N 2.354 123.551 121.223 -0.043 0.000 2.296 243 L HA 0.619 4.939 4.340 -0.033 0.000 0.286 243 L C 1.081 177.931 176.870 -0.032 0.000 1.023 243 L CA -0.428 54.397 54.840 -0.026 0.000 0.812 243 L CB 1.758 43.804 42.059 -0.021 0.000 1.223 243 L HN 0.355 nan 8.230 nan 0.000 0.421 244 S N 1.786 117.470 115.700 -0.026 0.000 2.632 244 S HA 0.406 4.856 4.470 -0.033 0.000 0.267 244 S C 1.137 175.727 174.600 -0.017 0.000 1.276 244 S CA -0.100 58.087 58.200 -0.021 0.000 0.998 244 S CB 1.726 64.916 63.200 -0.017 0.000 0.953 244 S HN 0.684 nan 8.310 nan 0.000 0.547 245 A N 0.720 123.533 122.820 -0.011 0.000 2.015 245 A HA -0.049 4.251 4.320 -0.033 0.000 0.219 245 A C 1.684 179.270 177.584 0.004 0.000 1.163 245 A CA 1.458 53.492 52.037 -0.005 0.000 0.646 245 A CB -0.927 18.071 19.000 -0.003 0.000 0.806 245 A HN 0.858 nan 8.150 nan 0.000 0.448 246 D N -0.097 120.306 120.400 0.006 0.000 2.144 246 D HA -0.086 4.534 4.640 -0.033 0.000 0.200 246 D C 1.875 178.189 176.300 0.023 0.000 0.978 246 D CA 0.767 54.777 54.000 0.017 0.000 0.833 246 D CB -0.214 40.596 40.800 0.015 0.000 0.961 246 D HN 0.441 nan 8.370 nan 0.000 0.470 247 L N 0.729 121.958 121.223 0.010 0.000 2.072 247 L HA -0.144 4.176 4.340 -0.033 0.000 0.205 247 L C 1.869 178.742 176.870 0.005 0.000 1.079 247 L CA 0.897 55.742 54.840 0.007 0.000 0.752 247 L CB -0.136 41.916 42.059 -0.011 0.000 0.906 247 L HN -0.095 nan 8.230 nan 0.000 0.436 248 D N 0.313 120.710 120.400 -0.006 0.000 2.133 248 D HA -0.246 4.374 4.640 -0.033 0.000 0.192 248 D C 2.143 178.458 176.300 0.026 0.000 1.001 248 D CA 1.667 55.667 54.000 -0.001 0.000 0.844 248 D CB -0.099 40.700 40.800 -0.003 0.000 0.944 248 D HN 0.371 nan 8.370 nan 0.000 0.447 249 A N 0.537 123.376 122.820 0.031 0.000 1.877 249 A HA -0.155 4.145 4.320 -0.033 0.000 0.216 249 A C 2.606 180.231 177.584 0.068 0.000 1.186 249 A CA 1.627 53.688 52.037 0.040 0.000 0.620 249 A CB -0.801 18.223 19.000 0.039 0.000 0.822 249 A HN 0.165 nan 8.150 nan 0.000 0.443 250 V N -0.447 119.534 119.914 0.111 0.000 2.307 250 V HA -0.216 3.884 4.120 -0.033 0.000 0.245 250 V C 2.585 178.803 176.094 0.206 0.000 1.045 250 V CA 1.902 64.334 62.300 0.219 0.000 1.024 250 V CB -0.857 31.073 31.823 0.179 0.000 0.651 250 V HN 0.363 nan 8.190 nan 0.000 0.449 251 V N 0.002 119.986 119.914 0.116 0.000 2.255 251 V HA -0.273 3.827 4.120 -0.033 0.000 0.247 251 V C 2.273 178.421 176.094 0.090 0.000 1.051 251 V CA 2.145 64.506 62.300 0.101 0.000 1.018 251 V CB -0.575 31.286 31.823 0.063 0.000 0.641 251 V HN 0.453 nan 8.190 nan 0.000 0.445 252 L N -0.355 120.909 121.223 0.069 0.000 2.291 252 L HA -0.123 4.197 4.340 -0.033 0.000 0.214 252 L C 2.477 179.355 176.870 0.015 0.000 1.120 252 L CA 1.326 56.196 54.840 0.051 0.000 0.799 252 L CB -0.542 41.547 42.059 0.050 0.000 0.925 252 L HN 0.357 nan 8.230 nan 0.000 0.446 253 K N 0.960 121.345 120.400 -0.026 0.000 2.025 253 K HA -0.128 4.172 4.320 -0.033 0.000 0.207 253 K C 2.202 178.722 176.600 -0.134 0.000 1.049 253 K CA 1.244 57.432 56.287 -0.164 0.000 0.933 253 K CB -0.077 32.173 32.500 -0.416 0.000 0.714 253 K HN 0.194 nan 8.250 nan 0.000 0.438 254 A N 1.016 123.848 122.820 0.020 0.000 1.978 254 A HA -0.092 4.208 4.320 -0.033 0.000 0.220 254 A C 1.841 179.451 177.584 0.044 0.000 1.170 254 A CA 1.221 53.341 52.037 0.138 0.000 0.636 254 A CB -0.455 18.674 19.000 0.215 0.000 0.810 254 A HN 0.365 nan 8.150 nan 0.000 0.448 255 L N -0.267 120.946 121.223 -0.018 0.000 2.629 255 L HA 0.228 4.548 4.340 -0.033 0.000 0.230 255 L C 1.185 178.164 176.870 0.183 0.000 1.151 255 L CA -0.304 54.481 54.840 -0.091 0.000 0.924 255 L CB -0.426 41.555 42.059 -0.130 0.000 1.137 255 L HN 0.384 nan 8.230 nan 0.000 0.457 256 A N 0.169 123.082 122.820 0.155 0.000 2.520 256 A HA 0.085 4.385 4.320 -0.033 0.000 0.235 256 A C 1.193 178.901 177.584 0.206 0.000 1.065 256 A CA -0.048 52.070 52.037 0.135 0.000 0.764 256 A CB 0.432 19.460 19.000 0.047 0.000 1.002 256 A HN 0.109 nan 8.150 nan 0.000 0.502 257 K N 1.066 121.544 120.400 0.130 0.000 2.062 257 K HA -0.041 4.259 4.320 -0.033 0.000 0.205 257 K C 0.540 177.146 176.600 0.010 0.000 1.051 257 K CA 0.654 56.984 56.287 0.071 0.000 0.941 257 K CB -0.344 32.170 32.500 0.023 0.000 0.719 257 K HN 0.705 nan 8.250 nan 0.000 0.440 258 N N 1.953 120.661 118.700 0.013 0.000 2.408 258 N HA 0.061 4.781 4.740 -0.033 0.000 0.257 258 N C -2.110 173.403 175.510 0.004 0.000 1.064 258 N CA -1.877 51.169 53.050 -0.006 0.000 0.952 258 N CB 1.523 40.005 38.487 -0.008 0.000 1.093 258 N HN -0.207 nan 8.380 nan 0.000 0.490 259 P HA -0.146 nan 4.420 nan 0.000 0.217 259 P C 0.662 177.966 177.300 0.006 0.000 1.148 259 P CA 1.247 64.351 63.100 0.006 0.000 0.834 259 P CB 0.408 32.100 31.700 -0.012 0.000 0.783 260 E N -0.957 119.241 120.200 -0.004 0.000 2.268 260 E HA -0.100 4.230 4.350 -0.033 0.000 0.195 260 E C 1.171 177.763 176.600 -0.014 0.000 0.995 260 E CA 0.782 57.178 56.400 -0.007 0.000 0.836 260 E CB -0.750 28.945 29.700 -0.009 0.000 0.763 260 E HN 0.386 nan 8.360 nan 0.000 0.491 261 N N 0.753 119.443 118.700 -0.017 0.000 2.336 261 N HA 0.019 4.739 4.740 -0.033 0.000 0.189 261 N C 0.528 175.993 175.510 -0.076 0.000 1.113 261 N CA 0.191 53.219 53.050 -0.037 0.000 0.858 261 N CB 0.481 38.954 38.487 -0.024 0.000 0.970 261 N HN 0.150 nan 8.380 nan 0.000 0.471 262 R N -0.140 120.329 120.500 -0.052 0.000 2.541 262 R HA 0.246 4.566 4.340 -0.033 0.000 0.254 262 R C -0.141 176.078 176.300 -0.136 0.000 1.130 262 R CA -0.695 55.349 56.100 -0.095 0.000 1.152 262 R CB 0.183 30.510 30.300 0.044 0.000 1.222 262 R HN 0.058 nan 8.270 nan 0.000 0.579 263 Y N 1.609 121.940 120.300 0.052 0.000 2.805 263 Y HA -0.137 4.392 4.550 -0.034 0.000 0.331 263 Y C 1.731 177.658 175.900 0.045 0.000 1.241 263 Y CA 0.063 58.191 58.100 0.046 0.000 1.546 263 Y CB 0.295 38.784 38.460 0.049 0.000 1.248 263 Y HN 0.337 nan 8.280 nan 0.000 0.559 264 Q N 1.442 121.348 119.800 0.177 0.000 2.331 264 Q HA -0.002 4.318 4.340 -0.033 0.000 0.203 264 Q C 0.677 176.736 176.000 0.099 0.000 0.944 264 Q CA 0.899 56.764 55.803 0.102 0.000 0.892 264 Q CB 0.150 28.929 28.738 0.068 0.000 0.983 264 Q HN 0.805 nan 8.270 nan 0.000 0.482 265 T N -5.080 109.554 114.554 0.134 0.000 2.896 265 T HA 0.677 5.007 4.350 -0.033 0.000 0.297 265 T C 0.806 175.589 174.700 0.138 0.000 1.108 265 T CA -0.249 61.927 62.100 0.126 0.000 1.004 265 T CB 1.707 70.635 68.868 0.100 0.000 1.159 265 T HN -0.078 nan 8.240 nan 0.000 0.499 266 A N 0.970 123.891 122.820 0.167 0.000 1.972 266 A HA 0.241 4.541 4.320 -0.033 0.000 0.219 266 A C 2.514 180.104 177.584 0.011 0.000 1.169 266 A CA 1.975 54.067 52.037 0.092 0.000 0.635 266 A CB -1.444 17.612 19.000 0.093 0.000 0.810 266 A HN 1.358 nan 8.150 nan 0.000 0.446 267 A N -0.453 122.386 122.820 0.032 0.000 1.902 267 A HA -0.182 4.118 4.320 -0.033 0.000 0.217 267 A C 2.036 179.604 177.584 -0.028 0.000 1.181 267 A CA 1.730 53.769 52.037 0.003 0.000 0.623 267 A CB -0.485 18.531 19.000 0.026 0.000 0.818 267 A HN 0.659 nan 8.150 nan 0.000 0.443 268 E N -0.872 119.326 120.200 -0.003 0.000 2.106 268 E HA -0.196 4.134 4.350 -0.033 0.000 0.192 268 E C 2.006 178.458 176.600 -0.247 0.000 0.984 268 E CA 1.265 57.665 56.400 0.000 0.000 0.806 268 E CB -0.171 29.612 29.700 0.138 0.000 0.750 268 E HN 0.676 nan 8.360 nan 0.000 0.458 269 M N 0.363 119.705 119.600 -0.431 0.000 2.099 269 M HA -0.178 4.282 4.480 -0.033 0.000 0.262 269 M C 2.469 178.465 176.300 -0.506 0.000 1.067 269 M CA 1.464 56.191 55.300 -0.954 0.000 1.124 269 M CB -0.047 32.248 32.600 -0.507 0.000 1.353 269 M HN -0.061 nan 8.290 nan 0.000 0.410 270 R N 0.090 120.440 120.500 -0.250 0.000 2.091 270 R HA -0.159 4.161 4.340 -0.033 0.000 0.238 270 R C 2.053 178.275 176.300 -0.129 0.000 1.136 270 R CA 1.729 57.738 56.100 -0.152 0.000 0.959 270 R CB -0.463 29.783 30.300 -0.089 0.000 0.856 270 R HN 0.526 nan 8.270 nan 0.000 0.437 271 A N 0.905 123.656 122.820 -0.115 0.000 1.908 271 A HA -0.216 4.084 4.320 -0.033 0.000 0.218 271 A C 1.742 179.293 177.584 -0.055 0.000 1.181 271 A CA 2.022 54.022 52.037 -0.062 0.000 0.627 271 A CB -0.575 18.407 19.000 -0.030 0.000 0.818 271 A HN 0.380 nan 8.150 nan 0.000 0.445 272 D N -0.378 119.961 120.400 -0.102 0.000 2.149 272 D HA -0.040 4.580 4.640 -0.033 0.000 0.201 272 D C 1.932 178.216 176.300 -0.027 0.000 0.972 272 D CA 0.752 54.731 54.000 -0.034 0.000 0.835 272 D CB -0.198 40.609 40.800 0.013 0.000 0.966 272 D HN 0.441 nan 8.370 nan 0.000 0.476 273 L N -0.148 121.029 121.223 -0.076 0.000 2.083 273 L HA -0.134 4.186 4.340 -0.033 0.000 0.209 273 L C 2.451 179.329 176.870 0.013 0.000 1.083 273 L CA 0.489 55.312 54.840 -0.029 0.000 0.752 273 L CB -0.224 41.798 42.059 -0.061 0.000 0.899 273 L HN -0.044 nan 8.230 nan 0.000 0.433 274 V N -0.269 119.637 119.914 -0.013 0.000 2.343 274 V HA -0.288 3.812 4.120 -0.033 0.000 0.247 274 V C 2.615 178.739 176.094 0.051 0.000 1.051 274 V CA 1.684 63.989 62.300 0.009 0.000 1.036 274 V CB -0.587 31.224 31.823 -0.021 0.000 0.654 274 V HN 0.393 nan 8.190 nan 0.000 0.451 275 R N -0.422 120.098 120.500 0.034 0.000 2.080 275 R HA -0.143 4.177 4.340 -0.033 0.000 0.236 275 R C 2.244 178.573 176.300 0.049 0.000 1.137 275 R CA 1.713 57.836 56.100 0.039 0.000 0.943 275 R CB -0.609 29.711 30.300 0.034 0.000 0.846 275 R HN 0.402 nan 8.270 nan 0.000 0.431 276 V N 0.344 120.288 119.914 0.051 0.000 2.407 276 V HA -0.276 3.824 4.120 -0.033 0.000 0.248 276 V C 2.329 178.455 176.094 0.054 0.000 1.055 276 V CA 1.803 64.130 62.300 0.044 0.000 1.049 276 V CB -0.796 31.051 31.823 0.040 0.000 0.662 276 V HN 0.469 nan 8.190 nan 0.000 0.455 277 H N 0.571 119.635 119.070 -0.010 0.000 2.457 277 H HA -0.108 4.428 4.556 -0.033 0.000 0.297 277 H C 1.669 176.992 175.328 -0.008 0.000 1.092 277 H CA 1.439 57.481 56.048 -0.011 0.000 1.309 277 H CB 0.176 29.929 29.762 -0.014 0.000 1.382 277 H HN 0.417 nan 8.280 nan 0.000 0.535 278 N N -0.283 118.469 118.700 0.087 0.000 2.270 278 N HA 0.015 4.735 4.740 -0.033 0.000 0.198 278 N C 0.844 176.356 175.510 0.004 0.000 1.117 278 N CA 0.754 53.830 53.050 0.044 0.000 0.845 278 N CB 0.721 39.247 38.487 0.065 0.000 0.980 278 N HN 0.473 nan 8.380 nan 0.000 0.486 279 G N 1.472 110.266 108.800 -0.010 0.000 2.198 279 G HA2 -0.279 3.661 3.960 -0.033 0.000 0.260 279 G HA3 -0.279 3.661 3.960 -0.033 0.000 0.260 279 G C -0.175 174.725 174.900 0.001 0.000 1.025 279 G CA 0.237 45.329 45.100 -0.013 0.000 0.769 279 G HN 0.398 nan 8.290 nan 0.000 0.507 280 E N 0.249 120.457 120.200 0.013 0.000 2.222 280 E HA 0.491 4.821 4.350 -0.033 0.000 0.272 280 E C -2.321 174.291 176.600 0.020 0.000 0.982 280 E CA -2.187 54.223 56.400 0.016 0.000 0.842 280 E CB 1.382 31.095 29.700 0.021 0.000 1.144 280 E HN 0.125 nan 8.360 nan 0.000 0.397 281 P HA 0.074 nan 4.420 nan 0.000 0.271 281 P C -2.459 174.862 177.300 0.035 0.000 1.216 281 P CA -1.008 62.106 63.100 0.024 0.000 0.771 281 P CB -0.022 31.690 31.700 0.020 0.000 0.864 282 P HA 0.132 nan 4.420 nan 0.000 0.274 282 P C 0.232 177.573 177.300 0.068 0.000 1.256 282 P CA -0.037 63.103 63.100 0.066 0.000 0.795 282 P CB 1.170 32.921 31.700 0.085 0.000 1.038 283 E N -0.343 119.912 120.200 0.091 0.000 2.442 283 E HA 0.107 4.437 4.350 -0.033 0.000 0.195 283 E C 0.750 177.392 176.600 0.070 0.000 1.030 283 E CA -0.092 56.355 56.400 0.079 0.000 0.869 283 E CB 0.081 29.835 29.700 0.090 0.000 0.857 283 E HN 0.510 nan 8.360 nan 0.000 0.505 284 A N 3.096 125.969 122.820 0.089 0.000 2.520 284 A HA 0.156 4.456 4.320 -0.033 0.000 0.235 284 A C -2.166 175.425 177.584 0.012 0.000 1.065 284 A CA -1.000 51.053 52.037 0.028 0.000 0.764 284 A CB -0.295 18.734 19.000 0.048 0.000 1.002 284 A HN -0.102 nan 8.150 nan 0.000 0.502 285 P HA 0.115 nan 4.420 nan 0.000 0.268 285 P C -0.381 176.922 177.300 0.004 0.000 1.205 285 P CA 0.003 63.100 63.100 -0.004 0.000 0.771 285 P CB 0.365 32.056 31.700 -0.014 0.000 0.858 286 K N 1.046 121.450 120.400 0.008 0.000 2.469 286 K HA 0.202 4.502 4.320 -0.033 0.000 0.274 286 K C -0.411 176.194 176.600 0.009 0.000 0.983 286 K CA -0.057 56.235 56.287 0.010 0.000 0.974 286 K CB 0.256 32.761 32.500 0.008 0.000 0.913 286 K HN 0.198 nan 8.250 nan 0.000 0.493 287 V N 4.828 124.748 119.914 0.010 0.000 2.444 287 V HA 0.294 4.394 4.120 -0.033 0.000 0.294 287 V C -0.212 175.887 176.094 0.009 0.000 1.022 287 V CA -0.851 61.456 62.300 0.011 0.000 0.850 287 V CB 1.247 33.078 31.823 0.014 0.000 0.992 287 V HN 0.552 nan 8.190 nan 0.000 0.426 288 L N 5.170 126.398 121.223 0.008 0.000 2.282 288 L HA 0.685 5.005 4.340 -0.033 0.000 0.288 288 L C 0.528 177.402 176.870 0.007 0.000 1.033 288 L CA -0.149 54.695 54.840 0.006 0.000 0.807 288 L CB 1.883 43.945 42.059 0.006 0.000 1.209 288 L HN 0.834 nan 8.230 nan 0.000 0.423 289 T N -1.310 113.246 114.554 0.004 0.000 2.940 289 T HA 0.688 5.018 4.350 -0.033 0.000 0.288 289 T C -0.702 173.998 174.700 0.001 0.000 1.045 289 T CA -0.746 61.356 62.100 0.004 0.000 1.018 289 T CB 2.691 71.560 68.868 0.002 0.000 1.151 289 T HN 0.408 nan 8.240 nan 0.000 0.529 290 D N 0.000 120.400 120.400 0.000 0.000 6.856 290 D HA 0.000 4.620 4.640 -0.033 0.000 0.175 290 D CA 0.000 54.000 54.000 0.001 0.000 0.868 290 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 290 D HN 0.000 nan 8.370 nan 0.000 0.683