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 1cja_1_A DATA FIRST_RESID 2 DATA SEQUENCE AGALWEIEKE LFTKLPAPSS AINSHLQPAK PXXXXXXXXX XXXXXXFKVD DATA SEQUENCE LSTAVSYNDI GDINWKNLQQ FKGIERSEKG TEGLFFVETE SGVFIVKRST DATA SEQUENCE NIESETFCSL LCMRLGLHAP KVRVVSSNSE EGTNMLECLA AIDKSFRVIT DATA SEQUENCE TLANQANILL MELVRGITLN KLTTTSAPEV LTKSTMQQLG SLMALDVIVN DATA SEQUENCE NSDRLPIAWT NEGNLDNIML SERGATVVPI DSKIIPLDAS HPHGERVREL DATA SEQUENCE LRTLIAHPGH ESSQFHSIRD IITLYTGYDV GTEGSISMQE GFLATVRECA DATA SEQUENCE SFDLDAFERE LLSWQESLQK CHNLSISPQA IPFILRMLRI FH 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.678 177.584 0.157 0.000 1.274 2 A CA 0.000 52.159 52.037 0.204 0.000 0.836 2 A CB 0.000 19.084 19.000 0.140 0.000 0.831 3 G N 0.813 109.695 108.800 0.137 0.000 3.031 3 G HA2 -0.370 nan 3.960 nan 0.000 0.289 3 G HA3 -0.370 nan 3.960 nan 0.000 0.289 3 G C 0.126 175.109 174.900 0.140 0.000 1.393 3 G CA 0.952 46.113 45.100 0.102 0.000 1.010 3 G HN -0.083 8.281 8.290 0.124 0.000 0.579 4 A N 2.294 125.168 122.820 0.091 0.000 1.874 4 A HA 0.043 nan 4.320 nan 0.000 0.214 4 A C 1.363 179.003 177.584 0.093 0.000 1.189 4 A CA 2.362 54.447 52.037 0.080 0.000 0.615 4 A CB -0.155 18.878 19.000 0.056 0.000 0.830 4 A HN -0.320 7.863 8.150 0.054 0.000 0.443 5 L N -1.683 119.610 121.223 0.117 0.000 2.013 5 L HA -0.345 nan 4.340 nan 0.000 0.212 5 L C 0.856 177.796 176.870 0.116 0.000 1.073 5 L CA 3.636 58.539 54.840 0.105 0.000 0.753 5 L CB -0.495 41.667 42.059 0.172 0.000 0.890 5 L HN -0.254 8.043 8.230 0.113 0.000 0.432 6 W N -3.191 118.104 121.300 -0.009 0.000 2.363 6 W HA -0.415 nan 4.660 nan 0.000 0.296 6 W C 1.002 177.507 176.519 -0.024 0.000 1.212 6 W CA 2.886 60.218 57.345 -0.022 0.000 1.260 6 W CB -0.177 29.282 29.460 -0.002 0.000 1.131 6 W HN -0.127 8.257 8.180 0.354 0.009 0.530 7 E N -1.299 118.894 120.200 -0.012 0.000 2.072 7 E HA -0.337 nan 4.350 nan 0.000 0.191 7 E C 2.551 179.048 176.600 -0.171 0.000 0.985 7 E CA 3.099 59.425 56.400 -0.122 0.000 0.801 7 E CB -0.564 29.137 29.700 0.001 0.000 0.750 7 E HN -0.841 7.503 8.360 0.143 0.102 0.452 8 I N 0.158 120.661 120.570 -0.111 0.000 2.208 8 I HA -0.563 nan 4.170 nan 0.000 0.245 8 I C 1.736 177.721 176.117 -0.221 0.000 1.097 8 I CA 4.506 65.735 61.300 -0.119 0.000 1.363 8 I CB -0.185 37.759 38.000 -0.094 0.000 1.051 8 I HN 0.303 8.482 8.210 -0.052 0.000 0.413 9 E N 0.114 120.130 120.200 -0.306 0.000 2.031 9 E HA -0.448 nan 4.350 nan 0.000 0.193 9 E C 2.085 178.468 176.600 -0.362 0.000 0.994 9 E CA 3.669 59.849 56.400 -0.367 0.000 0.800 9 E CB -0.199 29.259 29.700 -0.403 0.000 0.752 9 E HN -0.017 8.122 8.360 -0.260 0.065 0.447 10 K N -1.248 118.825 120.400 -0.545 0.000 2.059 10 K HA -0.464 nan 4.320 nan 0.000 0.212 10 K C 2.381 178.894 176.600 -0.145 0.000 1.050 10 K CA 3.562 59.622 56.287 -0.379 0.000 0.927 10 K CB -0.127 32.120 32.500 -0.422 0.000 0.714 10 K HN 0.046 7.746 8.250 -0.739 0.106 0.447 11 E N -0.859 119.252 120.200 -0.148 0.000 2.049 11 E HA -0.292 nan 4.350 nan 0.000 0.198 11 E C 2.361 178.918 176.600 -0.072 0.000 1.007 11 E CA 2.648 58.995 56.400 -0.088 0.000 0.809 11 E CB -0.477 29.183 29.700 -0.066 0.000 0.749 11 E HN -0.412 7.836 8.360 -0.190 -0.002 0.450 12 L N -1.435 119.743 121.223 -0.076 0.000 1.970 12 L HA -0.380 nan 4.340 nan 0.000 0.212 12 L C 2.563 179.407 176.870 -0.043 0.000 1.071 12 L CA 2.825 57.632 54.840 -0.055 0.000 0.751 12 L CB -0.202 41.803 42.059 -0.089 0.000 0.889 12 L HN -0.466 7.699 8.230 -0.109 0.000 0.432 13 F N -0.416 119.424 119.950 -0.183 0.000 2.147 13 F HA -0.454 nan 4.527 nan 0.000 0.301 13 F C 2.427 178.152 175.800 -0.124 0.000 1.084 13 F CA 3.422 61.322 58.000 -0.166 0.000 1.268 13 F CB -0.291 38.595 39.000 -0.192 0.000 1.009 13 F HN 0.255 8.584 8.300 0.048 0.000 0.486 14 T N 0.452 114.853 114.554 -0.256 0.000 2.746 14 T HA -0.324 nan 4.350 nan 0.000 0.267 14 T C 1.064 175.598 174.700 -0.276 0.000 1.039 14 T CA 3.318 65.231 62.100 -0.311 0.000 1.142 14 T CB -0.433 68.350 68.868 -0.142 0.000 0.866 14 T HN 0.024 8.212 8.240 -0.069 0.011 0.444 15 K N -2.132 118.156 120.400 -0.186 0.000 2.362 15 K HA -0.177 nan 4.320 nan 0.000 0.200 15 K C 0.359 176.868 176.600 -0.151 0.000 1.046 15 K CA 0.346 56.552 56.287 -0.134 0.000 0.952 15 K CB -0.169 32.285 32.500 -0.077 0.000 0.753 15 K HN -0.399 7.672 8.250 -0.150 0.089 0.466 16 L N 1.311 122.391 121.223 -0.238 0.000 2.453 16 L HA 0.025 nan 4.340 nan 0.000 0.272 16 L C -1.615 175.163 176.870 -0.153 0.000 1.182 16 L CA -2.302 52.391 54.840 -0.245 0.000 0.858 16 L CB -0.581 41.207 42.059 -0.452 0.000 1.120 16 L HN -0.795 7.083 8.230 -0.314 0.163 0.474 17 P HA -0.002 nan 4.420 nan 0.000 0.270 17 P C -1.366 176.008 177.300 0.123 0.000 1.242 17 P CA -0.244 62.881 63.100 0.042 0.000 0.768 17 P CB 0.016 31.764 31.700 0.081 0.000 0.820 18 A N 6.205 129.053 122.820 0.047 0.000 2.587 18 A HA -0.065 nan 4.320 nan 0.000 0.235 18 A C -0.971 176.639 177.584 0.043 0.000 1.044 18 A CA -0.836 51.235 52.037 0.057 0.000 0.754 18 A CB -0.703 18.300 19.000 0.005 0.000 0.968 18 A HN 0.071 8.219 8.150 -0.005 0.000 0.509 19 P HA 0.164 nan 4.420 nan 0.000 0.279 19 P C -0.900 176.375 177.300 -0.041 0.000 1.282 19 P CA -0.930 62.114 63.100 -0.094 0.000 0.788 19 P CB 1.174 32.729 31.700 -0.241 0.000 1.139 20 S N -1.186 114.490 115.700 -0.040 0.000 2.549 20 S HA -0.167 nan 4.470 nan 0.000 0.278 20 S C 1.064 175.657 174.600 -0.012 0.000 1.344 20 S CA 1.312 59.501 58.200 -0.019 0.000 1.025 20 S CB 0.679 63.868 63.200 -0.017 0.000 0.851 20 S HN 0.198 8.476 8.310 -0.054 0.000 0.530 21 S N 1.325 117.023 115.700 -0.004 0.000 2.572 21 S HA 0.003 nan 4.470 nan 0.000 0.228 21 S C -0.914 173.688 174.600 0.003 0.000 0.963 21 S CA 0.372 58.572 58.200 0.001 0.000 0.939 21 S CB 0.541 63.743 63.200 0.003 0.000 0.804 21 S HN 0.115 8.424 8.310 -0.003 0.000 0.480 22 A N 2.611 125.432 122.820 0.001 0.000 2.276 22 A HA 0.233 nan 4.320 nan 0.000 0.300 22 A C -1.757 175.831 177.584 0.008 0.000 1.235 22 A CA -0.594 51.447 52.037 0.005 0.000 0.867 22 A CB 0.883 19.885 19.000 0.004 0.000 1.137 22 A HN -0.320 7.728 8.150 -0.003 0.100 0.527 23 I N 3.385 123.962 120.570 0.013 0.000 2.312 23 I HA -0.020 nan 4.170 nan 0.000 0.291 23 I C -1.028 175.107 176.117 0.030 0.000 1.031 23 I CA -0.753 60.557 61.300 0.016 0.000 1.293 23 I CB 0.529 38.537 38.000 0.012 0.000 1.403 23 I HN 0.327 8.544 8.210 0.012 0.000 0.484 24 N N 8.203 126.927 118.700 0.040 0.000 2.437 24 N HA 0.132 nan 4.740 nan 0.000 0.243 24 N C 0.941 176.508 175.510 0.096 0.000 1.041 24 N CA -1.211 51.889 53.050 0.083 0.000 0.940 24 N CB 0.096 38.622 38.487 0.065 0.000 1.133 24 N HN -0.311 8.086 8.380 0.029 0.000 0.506 25 S N 7.317 123.067 115.700 0.082 0.000 2.465 25 S HA -0.252 nan 4.470 nan 0.000 0.241 25 S C 1.987 176.555 174.600 -0.055 0.000 1.000 25 S CA 2.637 60.830 58.200 -0.013 0.000 0.964 25 S CB -0.120 63.033 63.200 -0.078 0.000 0.763 25 S HN 0.673 9.039 8.310 0.094 0.000 0.512 26 H N 3.386 122.445 119.070 -0.020 0.000 2.462 26 H HA -0.131 nan 4.556 nan 0.000 0.292 26 H C 0.877 176.191 175.328 -0.023 0.000 1.049 26 H CA 2.629 58.663 56.048 -0.024 0.000 1.334 26 H CB -0.015 29.728 29.762 -0.031 0.000 1.404 26 H HN -0.120 8.638 8.280 0.358 -0.263 0.544 27 L N -4.618 116.666 121.223 0.101 0.000 2.592 27 L HA 0.048 nan 4.340 nan 0.000 0.227 27 L C -0.239 176.643 176.870 0.019 0.000 1.127 27 L CA -0.475 54.394 54.840 0.048 0.000 0.884 27 L CB -0.193 41.888 42.059 0.038 0.000 1.065 27 L HN -0.525 7.630 8.230 0.110 0.141 0.457 28 Q N 1.421 121.225 119.800 0.007 0.000 2.263 28 Q HA -0.107 nan 4.340 nan 0.000 0.289 28 Q C -1.348 174.639 176.000 -0.021 0.000 1.061 28 Q CA -0.399 55.396 55.803 -0.013 0.000 0.927 28 Q CB 0.430 29.152 28.738 -0.027 0.000 1.154 28 Q HN -0.862 7.245 8.270 0.009 0.169 0.378 29 P HA -0.064 nan 4.420 nan 0.000 0.268 29 P C -1.615 175.653 177.300 -0.054 0.000 1.208 29 P CA 0.250 63.324 63.100 -0.044 0.000 0.777 29 P CB 0.616 32.277 31.700 -0.064 0.000 0.875 30 A N 1.383 124.169 122.820 -0.056 0.000 2.454 30 A HA 0.054 nan 4.320 nan 0.000 0.260 30 A C -0.549 176.991 177.584 -0.073 0.000 1.106 30 A CA -0.278 51.725 52.037 -0.056 0.000 0.780 30 A CB 0.415 19.388 19.000 -0.046 0.000 1.044 30 A HN 0.249 8.367 8.150 -0.054 0.000 0.498 31 K N 4.350 124.711 120.400 -0.065 0.000 2.338 31 K HA 0.104 nan 4.320 nan 0.000 0.290 31 K C -1.283 175.274 176.600 -0.070 0.000 1.069 31 K CA -2.233 54.011 56.287 -0.071 0.000 0.941 31 K CB -0.052 32.413 32.500 -0.058 0.000 1.023 31 K HN 0.284 8.501 8.250 -0.055 0.000 0.477 49 K N 5.177 125.057 120.400 -0.867 0.000 2.469 49 K HA 0.385 nan 4.320 nan 0.000 0.254 49 K C -1.732 174.339 176.600 -0.882 0.000 0.939 49 K CA -0.958 54.911 56.287 -0.696 0.000 0.812 49 K CB 3.505 35.819 32.500 -0.311 0.000 1.301 49 K HN -0.077 7.627 8.250 -0.910 0.000 0.433 50 V N 2.211 121.789 119.914 -0.560 0.000 2.439 50 V HA 0.078 nan 4.120 nan 0.000 0.282 50 V C -0.579 175.335 176.094 -0.300 0.000 1.039 50 V CA -0.919 61.149 62.300 -0.388 0.000 0.913 50 V CB 0.682 32.358 31.823 -0.245 0.000 0.983 50 V HN 0.122 8.328 8.190 -0.401 -0.257 0.460 51 D N 6.172 126.438 120.400 -0.224 0.000 2.468 51 D HA 0.086 nan 4.640 nan 0.000 0.218 51 D C 0.903 177.103 176.300 -0.167 0.000 1.155 51 D CA -1.393 52.503 54.000 -0.174 0.000 0.924 51 D CB -0.589 40.138 40.800 -0.122 0.000 1.029 51 D HN 0.310 8.562 8.370 -0.197 0.000 0.515 52 L N 4.136 125.229 121.223 -0.218 0.000 2.265 52 L HA -0.372 nan 4.340 nan 0.000 0.215 52 L C 1.533 178.330 176.870 -0.123 0.000 1.117 52 L CA 2.001 56.716 54.840 -0.207 0.000 0.782 52 L CB -0.221 41.669 42.059 -0.283 0.000 0.914 52 L HN -0.179 7.899 8.230 -0.254 0.000 0.441 53 S N -2.271 113.365 115.700 -0.106 0.000 2.442 53 S HA -0.233 nan 4.470 nan 0.000 0.236 53 S C 1.093 175.660 174.600 -0.056 0.000 1.007 53 S CA 3.521 61.677 58.200 -0.073 0.000 0.965 53 S CB 0.046 63.205 63.200 -0.069 0.000 0.773 53 S HN -0.330 7.998 8.310 -0.122 -0.091 0.504 54 T N -0.525 113.995 114.554 -0.058 0.000 3.087 54 T HA 0.187 nan 4.350 nan 0.000 0.283 54 T C -0.763 173.920 174.700 -0.029 0.000 0.956 54 T CA -0.718 61.359 62.100 -0.038 0.000 0.894 54 T CB 0.368 69.214 68.868 -0.036 0.000 1.160 54 T HN -0.585 7.458 8.240 -0.074 0.152 0.532 55 A N 2.993 125.789 122.820 -0.040 0.000 2.462 55 A HA 0.142 nan 4.320 nan 0.000 0.243 55 A C -2.205 175.383 177.584 0.006 0.000 1.076 55 A CA 0.815 52.841 52.037 -0.019 0.000 0.773 55 A CB 1.453 20.427 19.000 -0.042 0.000 1.010 55 A HN -0.431 7.575 8.150 -0.064 0.106 0.493 56 V N -0.852 119.081 119.914 0.031 0.000 2.483 56 V HA 0.446 nan 4.120 nan 0.000 0.295 56 V C -0.805 175.340 176.094 0.085 0.000 1.035 56 V CA -2.846 59.481 62.300 0.045 0.000 0.896 56 V CB 2.392 34.234 31.823 0.033 0.000 0.986 56 V HN 0.190 8.402 8.190 0.036 0.000 0.447 57 S N 7.634 123.391 115.700 0.095 0.000 2.525 57 S HA -0.084 nan 4.470 nan 0.000 0.285 57 S C -0.789 173.919 174.600 0.181 0.000 1.283 57 S CA 0.751 59.040 58.200 0.149 0.000 1.072 57 S CB -0.250 63.030 63.200 0.133 0.000 0.867 57 S HN 0.203 8.558 8.310 0.074 0.000 0.492 58 Y N 7.820 128.195 120.300 0.125 0.000 2.729 58 Y HA -0.349 nan 4.550 nan 0.000 0.331 58 Y C -0.460 175.486 175.900 0.077 0.000 1.208 58 Y CA 1.473 59.644 58.100 0.117 0.000 1.521 58 Y CB 0.347 38.949 38.460 0.237 0.000 1.233 58 Y HN 0.255 8.685 8.280 0.390 0.084 0.539 59 N N 6.057 124.626 118.700 -0.218 0.000 2.007 59 N HA -0.362 nan 4.740 nan 0.000 0.197 59 N C -1.321 174.158 175.510 -0.052 0.000 1.050 59 N CA 2.623 55.590 53.050 -0.139 0.000 0.856 59 N CB 0.569 38.938 38.487 -0.196 0.000 1.050 59 N HN 0.288 8.447 8.380 -0.368 0.000 0.423 60 D N -4.341 115.972 120.400 -0.145 0.000 2.446 60 D HA 0.160 nan 4.640 nan 0.000 0.251 60 D C 0.002 176.400 176.300 0.164 0.000 1.137 60 D CA -1.948 52.085 54.000 0.055 0.000 0.890 60 D CB 0.161 40.976 40.800 0.025 0.000 1.071 60 D HN -0.389 7.687 8.370 -0.490 0.000 0.528 61 I N 0.678 121.331 120.570 0.138 0.000 3.528 61 I HA 0.215 nan 4.170 nan 0.000 0.298 61 I C 0.179 176.040 176.117 -0.427 0.000 1.281 61 I CA 0.272 61.495 61.300 -0.129 0.000 1.269 61 I CB -1.176 36.712 38.000 -0.188 0.000 1.013 61 I HN 0.412 8.730 8.210 0.180 0.000 0.512 62 G N -0.419 108.167 108.800 -0.358 0.000 2.603 62 G HA2 -0.198 nan 3.960 nan 0.000 0.214 62 G HA3 -0.198 nan 3.960 nan 0.000 0.214 62 G C -0.924 173.774 174.900 -0.337 0.000 1.140 62 G CA 0.173 44.864 45.100 -0.682 0.000 0.800 62 G HN -0.061 8.401 8.290 -0.046 -0.199 0.533 63 D N 0.333 120.633 120.400 -0.167 0.000 2.438 63 D HA 0.162 nan 4.640 nan 0.000 0.257 63 D C -1.481 174.731 176.300 -0.145 0.000 1.148 63 D CA -0.988 52.935 54.000 -0.127 0.000 0.902 63 D CB 0.403 41.170 40.800 -0.054 0.000 1.062 63 D HN -0.299 7.876 8.370 -0.090 0.141 0.518 64 I N 2.234 122.590 120.570 -0.357 0.000 2.447 64 I HA 0.061 nan 4.170 nan 0.000 0.287 64 I C -1.270 174.425 176.117 -0.703 0.000 1.023 64 I CA -1.118 59.792 61.300 -0.649 0.000 1.083 64 I CB 2.576 39.815 38.000 -1.268 0.000 1.245 64 I HN 0.011 8.009 8.210 -0.352 0.000 0.434 65 N N 7.168 125.607 118.700 -0.435 0.000 2.555 65 N HA 0.069 nan 4.740 nan 0.000 0.244 65 N C 0.959 176.441 175.510 -0.046 0.000 1.114 65 N CA -0.911 52.011 53.050 -0.214 0.000 0.963 65 N CB 0.083 38.518 38.487 -0.087 0.000 1.276 65 N HN 0.537 8.711 8.380 -0.343 0.000 0.510 66 W N 5.452 126.848 121.300 0.159 0.000 2.525 66 W HA -0.202 nan 4.660 nan 0.000 0.259 66 W C 0.308 176.893 176.519 0.109 0.000 1.253 66 W CA 1.492 58.928 57.345 0.152 0.000 1.262 66 W CB 0.022 29.491 29.460 0.015 0.000 1.122 66 W HN 0.017 8.090 8.180 -0.179 0.000 0.607 67 K N -3.308 117.265 120.400 0.288 0.000 2.361 67 K HA -0.095 nan 4.320 nan 0.000 0.196 67 K C -0.414 176.287 176.600 0.169 0.000 1.039 67 K CA 0.417 56.813 56.287 0.180 0.000 1.001 67 K CB -0.510 32.062 32.500 0.120 0.000 0.795 67 K HN -0.232 8.109 8.250 0.237 0.051 0.495 68 N N 2.055 120.880 118.700 0.207 0.000 3.034 68 N HA 0.026 nan 4.740 nan 0.000 0.265 68 N C 0.325 176.017 175.510 0.303 0.000 1.166 68 N CA -1.003 52.150 53.050 0.171 0.000 1.081 68 N CB -0.648 37.888 38.487 0.081 0.000 1.378 68 N HN -0.659 7.826 8.380 0.236 0.037 0.520 69 L N 2.649 124.029 121.223 0.261 0.000 2.349 69 L HA -0.348 nan 4.340 nan 0.000 0.220 69 L C 1.420 178.463 176.870 0.288 0.000 1.130 69 L CA 2.982 58.002 54.840 0.301 0.000 0.791 69 L CB -0.217 41.912 42.059 0.118 0.000 0.918 69 L HN -0.456 7.839 8.230 0.176 0.040 0.444 70 Q N -3.057 116.843 119.800 0.168 0.000 2.378 70 Q HA -0.289 nan 4.340 nan 0.000 0.205 70 Q C 0.890 176.925 176.000 0.058 0.000 0.954 70 Q CA 2.204 58.064 55.803 0.095 0.000 0.901 70 Q CB -0.725 28.045 28.738 0.052 0.000 0.981 70 Q HN -0.074 8.231 8.270 0.143 0.051 0.483 71 Q N -0.444 119.366 119.800 0.016 0.000 2.378 71 Q HA -0.144 nan 4.340 nan 0.000 0.205 71 Q C -0.882 174.957 176.000 -0.269 0.000 0.954 71 Q CA 1.493 57.195 55.803 -0.168 0.000 0.901 71 Q CB 0.960 29.506 28.738 -0.319 0.000 0.981 71 Q HN -0.511 7.765 8.270 0.081 0.043 0.483 72 F N -1.410 118.546 119.950 0.010 0.000 2.411 72 F HA 0.120 nan 4.527 nan 0.000 0.350 72 F C 0.122 175.884 175.800 -0.064 0.000 1.114 72 F CA -0.287 57.706 58.000 -0.012 0.000 1.135 72 F CB 1.020 40.018 39.000 -0.003 0.000 1.120 72 F HN -0.738 7.565 8.300 0.276 0.162 0.495 73 K N 1.860 122.299 120.400 0.065 0.000 2.354 73 K HA 0.288 nan 4.320 nan 0.000 0.194 73 K C -0.173 176.164 176.600 -0.438 0.000 1.038 73 K CA -0.478 55.766 56.287 -0.071 0.000 1.052 73 K CB 0.913 33.435 32.500 0.037 0.000 0.861 73 K HN 0.738 9.040 8.250 0.086 0.000 0.535 74 G N -2.845 105.697 108.800 -0.431 0.000 2.352 74 G HA2 0.026 nan 3.960 nan 0.000 0.302 74 G HA3 0.026 nan 3.960 nan 0.000 0.302 74 G C -3.456 171.286 174.900 -0.264 0.000 1.370 74 G CA -0.303 44.244 45.100 -0.922 0.000 0.918 74 G HN -0.815 7.419 8.290 -0.094 0.000 0.610 75 I N -0.527 120.005 120.570 -0.063 0.000 2.569 75 I HA 0.672 nan 4.170 nan 0.000 0.290 75 I C -2.553 173.824 176.117 0.434 0.000 1.088 75 I CA -2.161 59.277 61.300 0.231 0.000 1.047 75 I CB 3.061 41.094 38.000 0.056 0.000 1.237 75 I HN 0.305 8.388 8.210 -0.211 0.000 0.421 76 E N 7.999 128.477 120.200 0.463 0.000 2.222 76 E HA 0.351 nan 4.350 nan 0.000 0.267 76 E C -2.134 174.646 176.600 0.301 0.000 0.884 76 E CA -2.329 54.296 56.400 0.375 0.000 0.764 76 E CB 4.325 34.180 29.700 0.258 0.000 1.169 76 E HN 0.646 9.272 8.360 0.444 0.000 0.413 77 R N 5.827 126.416 120.500 0.147 0.000 2.265 77 R HA 0.183 nan 4.340 nan 0.000 0.314 77 R C -0.768 175.426 176.300 -0.177 0.000 1.053 77 R CA -0.528 55.395 56.100 -0.296 0.000 0.931 77 R CB 0.823 30.961 30.300 -0.270 0.000 1.024 77 R HN 0.547 8.926 8.270 0.181 0.000 0.457 78 S N 5.468 121.002 115.700 -0.277 0.000 2.465 78 S HA -0.058 nan 4.470 nan 0.000 0.280 78 S C 0.426 174.962 174.600 -0.106 0.000 1.232 78 S CA 0.027 58.197 58.200 -0.051 0.000 1.066 78 S CB 0.516 63.673 63.200 -0.071 0.000 0.929 78 S HN 0.697 8.563 8.310 -0.559 0.109 0.494 79 E N 6.938 127.115 120.200 -0.037 0.000 2.485 79 E HA -0.123 nan 4.350 nan 0.000 0.194 79 E C -0.428 176.151 176.600 -0.035 0.000 1.098 79 E CA 0.518 56.892 56.400 -0.044 0.000 0.878 79 E CB -0.350 29.338 29.700 -0.019 0.000 0.939 79 E HN 0.432 8.796 8.360 0.006 0.000 0.503 80 K N -0.799 119.582 120.400 -0.032 0.000 2.295 80 K HA 0.221 nan 4.320 nan 0.000 0.239 80 K C -0.051 176.526 176.600 -0.039 0.000 0.991 80 K CA -1.069 55.205 56.287 -0.020 0.000 0.845 80 K CB 1.253 33.757 32.500 0.007 0.000 1.197 80 K HN -0.846 7.274 8.250 -0.034 0.110 0.441 81 G N 0.152 108.936 108.800 -0.026 0.000 2.583 81 G HA2 -0.517 nan 3.960 nan 0.000 0.292 81 G HA3 -0.517 nan 3.960 nan 0.000 0.292 81 G C 0.748 175.622 174.900 -0.043 0.000 1.203 81 G CA 1.249 46.331 45.100 -0.031 0.000 0.987 81 G HN -0.049 8.232 8.290 -0.016 0.000 0.554 82 T N 1.964 116.488 114.554 -0.050 0.000 2.592 82 T HA -0.285 nan 4.350 nan 0.000 0.267 82 T C 0.732 175.396 174.700 -0.060 0.000 1.060 82 T CA 1.901 63.971 62.100 -0.051 0.000 1.167 82 T CB 0.044 68.881 68.868 -0.052 0.000 0.863 82 T HN 0.345 8.556 8.240 -0.049 0.000 0.431 83 E N -3.166 116.976 120.200 -0.098 0.000 3.491 83 E HA -0.113 nan 4.350 nan 0.000 0.143 83 E C 1.093 177.567 176.600 -0.210 0.000 0.620 83 E CA 0.917 57.242 56.400 -0.125 0.000 2.973 83 E CB -1.060 28.599 29.700 -0.069 0.000 1.272 83 E HN 0.128 8.418 8.360 -0.117 0.000 0.762 84 G N 2.058 110.776 108.800 -0.138 0.000 3.414 84 G HA2 0.019 nan 3.960 nan 0.000 0.258 84 G HA3 0.019 nan 3.960 nan 0.000 0.258 84 G C -2.283 172.509 174.900 -0.180 0.000 1.348 84 G CA -0.010 45.029 45.100 -0.101 0.000 1.319 84 G HN -0.270 7.903 8.290 -0.088 0.065 0.555 85 L N 0.391 121.355 121.223 -0.432 0.000 2.313 85 L HA 0.757 nan 4.340 nan 0.000 0.283 85 L C -2.603 173.813 176.870 -0.757 0.000 1.013 85 L CA -0.947 53.641 54.840 -0.420 0.000 0.816 85 L CB 2.291 44.133 42.059 -0.361 0.000 1.236 85 L HN -0.499 7.336 8.230 -0.517 0.085 0.419 86 F N 3.660 123.392 119.950 -0.362 0.000 2.546 86 F HA 0.694 nan 4.527 nan 0.000 0.320 86 F C -0.972 174.528 175.800 -0.500 0.000 1.076 86 F CA -1.739 56.057 58.000 -0.340 0.000 0.928 86 F CB 3.916 42.829 39.000 -0.146 0.000 1.189 86 F HN 0.748 9.032 8.300 -0.026 0.000 0.465 87 F N 1.514 121.547 119.950 0.138 0.000 2.411 87 F HA 0.521 nan 4.527 nan 0.000 0.352 87 F C -1.002 174.799 175.800 0.002 0.000 1.123 87 F CA -0.810 57.208 58.000 0.031 0.000 1.044 87 F CB 0.782 39.792 39.000 0.018 0.000 1.135 87 F HN 0.913 9.177 8.300 0.128 0.113 0.461 88 V N 4.809 124.666 119.914 -0.095 0.000 2.398 88 V HA 0.410 nan 4.120 nan 0.000 0.286 88 V C -1.679 174.306 176.094 -0.183 0.000 1.026 88 V CA -1.356 60.795 62.300 -0.249 0.000 0.868 88 V CB 1.034 32.345 31.823 -0.854 0.000 0.982 88 V HN 0.983 9.033 8.190 -0.234 0.000 0.443 89 E N 7.671 127.911 120.200 0.067 0.000 2.073 89 E HA 0.627 nan 4.350 nan 0.000 0.269 89 E C -1.064 175.583 176.600 0.079 0.000 0.917 89 E CA -1.758 54.710 56.400 0.114 0.000 0.757 89 E CB 2.646 32.516 29.700 0.283 0.000 1.111 89 E HN 0.580 9.028 8.360 0.147 0.000 0.410 90 T N 3.680 118.251 114.554 0.029 0.000 2.880 90 T HA 0.559 nan 4.350 nan 0.000 0.279 90 T C 0.965 175.671 174.700 0.009 0.000 0.990 90 T CA -2.152 59.902 62.100 -0.076 0.000 0.938 90 T CB 1.458 70.238 68.868 -0.147 0.000 1.206 90 T HN 0.862 9.038 8.240 0.063 0.102 0.573 91 E N 0.471 120.651 120.200 -0.033 0.000 2.299 91 E HA -0.036 nan 4.350 nan 0.000 0.193 91 E C 0.893 177.505 176.600 0.020 0.000 0.998 91 E CA 2.034 58.434 56.400 -0.001 0.000 0.851 91 E CB 0.223 29.907 29.700 -0.025 0.000 0.795 91 E HN 0.149 8.440 8.360 -0.115 0.000 0.492 92 S N -2.180 113.549 115.700 0.048 0.000 2.575 92 S HA 0.148 nan 4.470 nan 0.000 0.215 92 S C -0.605 174.043 174.600 0.080 0.000 0.966 92 S CA 0.484 58.694 58.200 0.017 0.000 0.911 92 S CB 1.307 64.463 63.200 -0.073 0.000 0.780 92 S HN -0.537 7.778 8.310 0.073 0.039 0.514 93 G N -1.871 107.042 108.800 0.188 0.000 2.346 93 G HA2 -0.161 nan 3.960 nan 0.000 0.294 93 G HA3 -0.161 nan 3.960 nan 0.000 0.294 93 G C -2.996 172.066 174.900 0.270 0.000 1.294 93 G CA -0.237 44.992 45.100 0.216 0.000 0.962 93 G HN -0.890 7.320 8.290 0.163 0.177 0.508 94 V N 0.907 120.963 119.914 0.238 0.000 2.628 94 V HA 0.950 nan 4.120 nan 0.000 0.306 94 V C -0.963 175.278 176.094 0.245 0.000 1.045 94 V CA -1.300 61.093 62.300 0.155 0.000 0.905 94 V CB 1.796 33.688 31.823 0.114 0.000 0.997 94 V HN 0.259 8.615 8.190 0.218 -0.034 0.436 95 F N 3.213 123.251 119.950 0.147 0.000 2.706 95 F HA 0.985 nan 4.527 nan 0.000 0.328 95 F C -2.423 173.466 175.800 0.149 0.000 1.123 95 F CA -3.240 54.829 58.000 0.115 0.000 0.978 95 F CB 3.053 42.032 39.000 -0.034 0.000 1.404 95 F HN 0.499 8.515 8.300 -0.475 0.000 0.497 96 I N -1.613 119.160 120.570 0.339 0.000 2.509 96 I HA 0.611 nan 4.170 nan 0.000 0.293 96 I C -1.566 174.700 176.117 0.249 0.000 1.020 96 I CA -1.386 60.000 61.300 0.144 0.000 1.088 96 I CB 3.132 41.166 38.000 0.057 0.000 1.267 96 I HN 0.406 8.901 8.210 0.474 0.000 0.430 97 V N 6.856 126.869 119.914 0.165 0.000 2.417 97 V HA 0.647 nan 4.120 nan 0.000 0.291 97 V C -2.075 174.108 176.094 0.148 0.000 1.024 97 V CA -1.750 60.663 62.300 0.189 0.000 0.861 97 V CB 0.944 32.867 31.823 0.167 0.000 0.985 97 V HN 0.675 8.909 8.190 0.073 0.000 0.436 98 K N 6.769 127.228 120.400 0.098 0.000 2.498 98 K HA 0.696 nan 4.320 nan 0.000 0.254 98 K C -2.497 174.134 176.600 0.051 0.000 0.933 98 K CA -1.574 54.757 56.287 0.074 0.000 0.806 98 K CB 4.611 37.117 32.500 0.009 0.000 1.301 98 K HN 0.942 9.133 8.250 0.080 0.108 0.432 99 R N 5.359 125.896 120.500 0.061 0.000 2.340 99 R HA 0.156 nan 4.340 nan 0.000 0.300 99 R C -1.559 174.745 176.300 0.007 0.000 1.069 99 R CA 0.294 56.414 56.100 0.033 0.000 0.984 99 R CB 0.908 31.239 30.300 0.052 0.000 1.003 99 R HN 0.378 8.590 8.270 0.086 0.111 0.459 100 S N 5.299 120.997 115.700 -0.003 0.000 2.519 100 S HA 0.271 nan 4.470 nan 0.000 0.309 100 S C 1.007 175.601 174.600 -0.010 0.000 1.100 100 S CA -1.750 56.446 58.200 -0.007 0.000 1.059 100 S CB 1.560 64.757 63.200 -0.006 0.000 1.008 100 S HN 0.386 8.692 8.310 -0.007 0.000 0.478 101 T N 7.412 121.959 114.554 -0.011 0.000 2.635 101 T HA -0.223 nan 4.350 nan 0.000 0.267 101 T C 0.871 175.564 174.700 -0.013 0.000 1.040 101 T CA 2.355 64.447 62.100 -0.014 0.000 1.156 101 T CB -0.158 68.699 68.868 -0.018 0.000 0.863 101 T HN 0.695 8.927 8.240 -0.013 0.000 0.430 102 N N 1.589 120.283 118.700 -0.010 0.000 2.790 102 N HA 0.236 nan 4.740 nan 0.000 0.256 102 N C -0.703 174.810 175.510 0.005 0.000 1.409 102 N CA -0.661 52.385 53.050 -0.006 0.000 0.799 102 N CB 1.119 39.600 38.487 -0.010 0.000 1.170 102 N HN -0.345 8.030 8.380 -0.008 0.000 0.507 103 I N 3.153 123.723 120.570 -0.000 0.000 2.151 103 I HA -0.556 nan 4.170 nan 0.000 0.243 103 I C -0.075 176.056 176.117 0.024 0.000 1.080 103 I CA 4.227 65.527 61.300 0.001 0.000 1.339 103 I CB 0.349 38.336 38.000 -0.022 0.000 1.039 103 I HN -0.515 7.691 8.210 -0.007 0.000 0.409 104 E N -1.405 118.813 120.200 0.029 0.000 2.038 104 E HA -0.462 nan 4.350 nan 0.000 0.195 104 E C 2.422 179.088 176.600 0.111 0.000 1.000 104 E CA 3.795 60.234 56.400 0.065 0.000 0.803 104 E CB -1.109 28.612 29.700 0.035 0.000 0.750 104 E HN 0.198 8.566 8.360 0.013 0.000 0.448 105 S N 0.780 116.521 115.700 0.069 0.000 2.353 105 S HA -0.410 nan 4.470 nan 0.000 0.222 105 S C 1.871 176.558 174.600 0.145 0.000 1.035 105 S CA 3.359 61.619 58.200 0.099 0.000 1.025 105 S CB -0.109 63.119 63.200 0.047 0.000 0.902 105 S HN -0.640 7.871 8.310 0.034 -0.181 0.440 106 E N 0.788 121.041 120.200 0.088 0.000 2.049 106 E HA -0.414 nan 4.350 nan 0.000 0.198 106 E C 2.289 178.939 176.600 0.083 0.000 1.007 106 E CA 3.518 59.962 56.400 0.074 0.000 0.809 106 E CB 0.057 29.781 29.700 0.040 0.000 0.749 106 E HN -0.217 8.179 8.360 0.060 0.000 0.450 107 T N -0.208 114.395 114.554 0.082 0.000 2.737 107 T HA -0.238 nan 4.350 nan 0.000 0.265 107 T C 1.537 176.274 174.700 0.062 0.000 1.038 107 T CA 4.012 66.144 62.100 0.054 0.000 1.144 107 T CB -0.542 68.347 68.868 0.035 0.000 0.866 107 T HN 0.097 8.384 8.240 0.079 0.000 0.434 108 F N 2.275 122.231 119.950 0.010 0.000 2.120 108 F HA -0.412 nan 4.527 nan 0.000 0.300 108 F C 1.220 177.056 175.800 0.061 0.000 1.095 108 F CA 4.141 62.171 58.000 0.050 0.000 1.249 108 F CB 0.125 39.203 39.000 0.129 0.000 0.995 108 F HN 0.048 8.427 8.300 0.307 0.105 0.480 109 C N -1.190 118.282 119.300 0.287 0.000 2.429 109 C HA -0.471 nan 4.460 nan 0.000 0.277 109 C C 2.025 177.047 174.990 0.054 0.000 1.262 109 C CA 4.638 63.781 59.018 0.207 0.000 1.733 109 C CB -2.303 25.551 27.740 0.190 0.000 2.010 109 C HN 0.672 8.983 8.230 0.328 0.115 0.483 110 S N 0.632 116.335 115.700 0.005 0.000 2.374 110 S HA -0.386 nan 4.470 nan 0.000 0.227 110 S C 1.768 176.284 174.600 -0.140 0.000 1.037 110 S CA 4.496 62.671 58.200 -0.041 0.000 1.024 110 S CB -0.654 62.522 63.200 -0.041 0.000 0.861 110 S HN 0.057 8.314 8.310 0.036 0.075 0.456 111 L N 0.096 121.121 121.223 -0.330 0.000 1.994 111 L HA -0.355 nan 4.340 nan 0.000 0.208 111 L C 1.796 178.423 176.870 -0.405 0.000 1.071 111 L CA 2.854 57.314 54.840 -0.633 0.000 0.745 111 L CB -0.507 40.716 42.059 -1.393 0.000 0.892 111 L HN -0.373 7.663 8.230 -0.315 0.005 0.431 112 L N -0.683 120.430 121.223 -0.183 0.000 2.043 112 L HA -0.426 nan 4.340 nan 0.000 0.212 112 L C 1.768 178.748 176.870 0.182 0.000 1.075 112 L CA 3.386 58.365 54.840 0.231 0.000 0.752 112 L CB -0.743 41.497 42.059 0.302 0.000 0.891 112 L HN -0.285 7.775 8.230 -0.283 0.000 0.432 113 C N -0.751 118.608 119.300 0.099 0.000 2.413 113 C HA -0.499 nan 4.460 nan 0.000 0.278 113 C C 2.389 177.425 174.990 0.077 0.000 1.224 113 C CA 4.847 63.925 59.018 0.099 0.000 1.732 113 C CB -1.626 26.159 27.740 0.075 0.000 2.050 113 C HN 0.198 8.465 8.230 0.062 0.000 0.463 114 M N -1.601 118.011 119.600 0.019 0.000 2.144 114 M HA -0.494 nan 4.480 nan 0.000 0.260 114 M C 2.780 179.104 176.300 0.040 0.000 1.067 114 M CA 3.901 59.198 55.300 -0.006 0.000 1.095 114 M CB -0.771 31.803 32.600 -0.044 0.000 1.365 114 M HN -0.289 7.992 8.290 -0.015 0.000 0.406 115 R N 0.067 120.634 120.500 0.112 0.000 2.092 115 R HA -0.186 nan 4.340 nan 0.000 0.231 115 R C 1.710 178.156 176.300 0.245 0.000 1.119 115 R CA 2.645 58.873 56.100 0.213 0.000 0.970 115 R CB 0.001 30.541 30.300 0.401 0.000 0.864 115 R HN 0.104 8.339 8.270 0.090 0.089 0.440 116 L N -4.795 116.574 121.223 0.243 0.000 2.610 116 L HA -0.005 nan 4.340 nan 0.000 0.232 116 L C -0.453 176.504 176.870 0.145 0.000 1.149 116 L CA 0.150 55.127 54.840 0.229 0.000 0.872 116 L CB 0.014 42.188 42.059 0.191 0.000 0.992 116 L HN -0.293 7.986 8.230 0.228 0.088 0.447 117 G N -3.627 105.231 108.800 0.096 0.000 2.179 117 G HA2 -0.389 nan 3.960 nan 0.000 0.220 117 G HA3 -0.389 nan 3.960 nan 0.000 0.220 117 G C -1.081 173.837 174.900 0.030 0.000 0.990 117 G CA -0.253 44.876 45.100 0.049 0.000 0.646 117 G HN -0.502 7.643 8.290 0.090 0.199 0.517 118 L N -0.069 121.183 121.223 0.050 0.000 2.292 118 L HA 0.149 nan 4.340 nan 0.000 0.284 118 L C 0.318 177.214 176.870 0.044 0.000 1.065 118 L CA -0.741 54.152 54.840 0.088 0.000 0.806 118 L CB 0.894 43.020 42.059 0.111 0.000 1.175 118 L HN -0.490 7.731 8.230 0.064 0.047 0.431 119 H N 4.770 123.896 119.070 0.094 0.000 3.268 119 H HA -0.068 nan 4.556 nan 0.000 0.213 119 H C -0.665 174.726 175.328 0.105 0.000 1.858 119 H CA -0.155 55.962 56.048 0.114 0.000 1.386 119 H CB -2.401 27.427 29.762 0.109 0.000 1.734 119 H HN 0.576 9.065 8.280 0.349 0.000 0.612 120 A N 2.232 125.136 122.820 0.141 0.000 2.406 120 A HA 0.070 nan 4.320 nan 0.000 0.243 120 A C -2.348 175.294 177.584 0.096 0.000 1.082 120 A CA -1.431 50.669 52.037 0.105 0.000 0.786 120 A CB -0.337 18.699 19.000 0.061 0.000 1.029 120 A HN -0.282 7.866 8.150 0.092 0.057 0.495 121 P HA -0.008 nan 4.420 nan 0.000 0.275 121 P C -1.672 175.635 177.300 0.011 0.000 1.227 121 P CA -0.749 62.385 63.100 0.058 0.000 0.781 121 P CB 0.707 32.451 31.700 0.073 0.000 0.906 122 K N 2.239 122.609 120.400 -0.050 0.000 2.447 122 K HA -0.090 nan 4.320 nan 0.000 0.281 122 K C -1.098 175.547 176.600 0.075 0.000 1.031 122 K CA 0.905 57.154 56.287 -0.064 0.000 1.019 122 K CB 0.237 32.631 32.500 -0.176 0.000 0.918 122 K HN -0.136 8.339 8.250 -0.066 -0.265 0.476 123 V N 3.925 123.906 119.914 0.111 0.000 2.769 123 V HA 0.668 nan 4.120 nan 0.000 0.312 123 V C -2.001 174.200 176.094 0.179 0.000 1.061 123 V CA -3.215 59.153 62.300 0.112 0.000 0.931 123 V CB 2.808 34.665 31.823 0.057 0.000 1.010 123 V HN 0.281 8.843 8.190 0.081 -0.324 0.433 124 R N 7.365 127.911 120.500 0.076 0.000 2.564 124 R HA 0.392 nan 4.340 nan 0.000 0.284 124 R C -2.074 174.204 176.300 -0.037 0.000 1.031 124 R CA -0.845 55.270 56.100 0.026 0.000 0.904 124 R CB 4.530 34.691 30.300 -0.231 0.000 1.199 124 R HN 0.585 8.878 8.270 0.038 0.000 0.443 125 V N 5.652 125.534 119.914 -0.054 0.000 2.509 125 V HA 0.609 nan 4.120 nan 0.000 0.284 125 V C -1.352 174.646 176.094 -0.159 0.000 1.047 125 V CA -0.030 62.156 62.300 -0.191 0.000 0.952 125 V CB 1.160 32.706 31.823 -0.460 0.000 0.988 125 V HN 0.376 8.574 8.190 0.013 0.000 0.469 126 V N 7.561 127.395 119.914 -0.133 0.000 2.409 126 V HA 0.392 nan 4.120 nan 0.000 0.291 126 V C -1.045 175.016 176.094 -0.056 0.000 1.020 126 V CA -1.377 60.893 62.300 -0.051 0.000 0.848 126 V CB 2.779 34.563 31.823 -0.064 0.000 0.990 126 V HN 1.049 9.157 8.190 -0.137 0.000 0.430 127 S N 7.305 123.040 115.700 0.058 0.000 2.548 127 S HA 0.164 nan 4.470 nan 0.000 0.277 127 S C 0.674 175.265 174.600 -0.015 0.000 1.315 127 S CA -0.158 58.077 58.200 0.059 0.000 1.050 127 S CB 0.515 63.813 63.200 0.164 0.000 0.918 127 S HN 0.544 8.945 8.310 0.152 0.000 0.497 128 S N 5.016 120.692 115.700 -0.040 0.000 2.382 128 S HA -0.303 nan 4.470 nan 0.000 0.228 128 S C 0.416 174.979 174.600 -0.061 0.000 1.027 128 S CA 2.918 61.075 58.200 -0.070 0.000 0.991 128 S CB 0.099 63.260 63.200 -0.065 0.000 0.823 128 S HN 0.680 8.859 8.310 -0.031 0.112 0.469 129 N N 0.456 119.137 118.700 -0.032 0.000 3.234 129 N HA 0.080 nan 4.740 nan 0.000 0.272 129 N C -1.822 173.677 175.510 -0.018 0.000 1.254 129 N CA -0.191 52.842 53.050 -0.028 0.000 1.087 129 N CB 0.051 38.526 38.487 -0.019 0.000 1.356 129 N HN 0.035 8.382 8.380 -0.017 0.023 0.511 130 S N 0.032 115.716 115.700 -0.027 0.000 2.671 130 S HA 0.233 nan 4.470 nan 0.000 0.277 130 S C -0.733 173.850 174.600 -0.028 0.000 1.165 130 S CA -0.758 57.432 58.200 -0.017 0.000 0.822 130 S CB 2.398 65.597 63.200 -0.001 0.000 1.150 130 S HN -0.673 7.568 8.310 -0.045 0.042 0.479 131 E N 1.606 121.796 120.200 -0.015 0.000 2.077 131 E HA -0.281 nan 4.350 nan 0.000 0.193 131 E C 1.755 178.345 176.600 -0.017 0.000 0.989 131 E CA 3.719 60.111 56.400 -0.012 0.000 0.800 131 E CB -0.039 29.663 29.700 0.003 0.000 0.746 131 E HN 0.546 8.901 8.360 -0.009 0.000 0.452 132 E N -1.753 118.445 120.200 -0.004 0.000 2.072 132 E HA -0.205 nan 4.350 nan 0.000 0.191 132 E C 2.063 178.576 176.600 -0.145 0.000 0.985 132 E CA 2.555 58.956 56.400 0.001 0.000 0.801 132 E CB -0.393 29.349 29.700 0.069 0.000 0.750 132 E HN 0.266 8.629 8.360 0.004 0.000 0.452 133 G N -1.180 107.545 108.800 -0.124 0.000 2.514 133 G HA2 -0.507 nan 3.960 nan 0.000 0.217 133 G HA3 -0.507 nan 3.960 nan 0.000 0.217 133 G C 0.858 175.623 174.900 -0.225 0.000 1.198 133 G CA 2.472 47.462 45.100 -0.183 0.000 0.780 133 G HN 0.323 8.574 8.290 -0.066 0.000 0.565 134 T N 3.416 117.880 114.554 -0.150 0.000 2.708 134 T HA -0.358 nan 4.350 nan 0.000 0.266 134 T C 2.021 176.613 174.700 -0.180 0.000 1.037 134 T CA 4.610 66.624 62.100 -0.143 0.000 1.146 134 T CB -0.417 68.398 68.868 -0.088 0.000 0.865 134 T HN -0.082 8.093 8.240 -0.108 0.000 0.435 135 N N 1.994 120.600 118.700 -0.156 0.000 2.094 135 N HA -0.377 nan 4.740 nan 0.000 0.191 135 N C 1.984 177.315 175.510 -0.298 0.000 1.023 135 N CA 3.833 56.804 53.050 -0.132 0.000 0.857 135 N CB -0.005 38.484 38.487 0.004 0.000 1.013 135 N HN -0.143 8.167 8.380 -0.116 0.000 0.426 136 M N 1.219 120.402 119.600 -0.695 0.000 2.099 136 M HA -0.392 nan 4.480 nan 0.000 0.262 136 M C 1.235 177.092 176.300 -0.739 0.000 1.067 136 M CA 4.207 58.712 55.300 -1.325 0.000 1.124 136 M CB 0.071 31.536 32.600 -1.891 0.000 1.353 136 M HN 0.331 8.141 8.290 -0.620 0.108 0.410 137 L N -1.070 119.852 121.223 -0.503 0.000 2.042 137 L HA -0.534 nan 4.340 nan 0.000 0.210 137 L C 2.102 178.812 176.870 -0.266 0.000 1.076 137 L CA 3.339 57.972 54.840 -0.345 0.000 0.749 137 L CB -0.617 41.291 42.059 -0.252 0.000 0.893 137 L HN 0.086 8.031 8.230 -0.476 0.000 0.432 138 E N -1.361 118.706 120.200 -0.221 0.000 2.110 138 E HA -0.407 nan 4.350 nan 0.000 0.193 138 E C 2.328 178.830 176.600 -0.164 0.000 0.988 138 E CA 3.198 59.506 56.400 -0.153 0.000 0.804 138 E CB -0.280 29.358 29.700 -0.105 0.000 0.745 138 E HN 0.166 8.388 8.360 -0.231 0.000 0.458 139 C N 0.800 119.981 119.300 -0.199 0.000 2.432 139 C HA -0.242 nan 4.460 nan 0.000 0.277 139 C C 1.968 176.781 174.990 -0.296 0.000 1.249 139 C CA 3.724 62.610 59.018 -0.220 0.000 1.725 139 C CB -1.316 26.320 27.740 -0.173 0.000 2.028 139 C HN -0.253 7.770 8.230 -0.222 0.073 0.477 140 L N -0.257 120.773 121.223 -0.321 0.000 2.046 140 L HA -0.480 nan 4.340 nan 0.000 0.208 140 L C 2.135 178.864 176.870 -0.235 0.000 1.077 140 L CA 3.015 57.675 54.840 -0.300 0.000 0.747 140 L CB -0.620 41.241 42.059 -0.331 0.000 0.896 140 L HN 0.223 8.236 8.230 -0.361 0.000 0.432 141 A N -1.277 121.424 122.820 -0.199 0.000 1.940 141 A HA -0.349 nan 4.320 nan 0.000 0.219 141 A C 1.612 179.130 177.584 -0.109 0.000 1.176 141 A CA 2.867 54.824 52.037 -0.133 0.000 0.631 141 A CB -0.742 18.195 19.000 -0.105 0.000 0.814 141 A HN 0.147 8.167 8.150 -0.216 0.000 0.446 142 A N -1.405 121.340 122.820 -0.126 0.000 1.969 142 A HA -0.201 nan 4.320 nan 0.000 0.218 142 A C 1.451 178.965 177.584 -0.117 0.000 1.169 142 A CA 2.037 54.014 52.037 -0.100 0.000 0.635 142 A CB 0.193 19.137 19.000 -0.093 0.000 0.810 142 A HN -0.259 7.707 8.150 -0.148 0.095 0.445 143 I N -9.378 111.094 120.570 -0.164 0.000 3.783 143 I HA 0.155 nan 4.170 nan 0.000 0.310 143 I C -0.063 175.943 176.117 -0.186 0.000 1.274 143 I CA -0.131 61.065 61.300 -0.173 0.000 1.294 143 I CB 0.885 38.768 38.000 -0.194 0.000 1.051 143 I HN -0.617 7.379 8.210 -0.196 0.097 0.435 144 D N 2.537 122.828 120.400 -0.181 0.000 2.339 144 D HA -0.099 nan 4.640 nan 0.000 0.256 144 D C -0.126 176.015 176.300 -0.265 0.000 1.214 144 D CA 0.670 54.558 54.000 -0.186 0.000 0.877 144 D CB 0.346 41.044 40.800 -0.171 0.000 1.111 144 D HN -0.322 7.943 8.370 -0.175 0.000 0.478 145 K N 5.637 125.870 120.400 -0.279 0.000 2.358 145 K HA 0.172 nan 4.320 nan 0.000 0.197 145 K C 0.546 176.810 176.600 -0.561 0.000 1.025 145 K CA 0.236 56.259 56.287 -0.441 0.000 1.104 145 K CB 0.634 32.983 32.500 -0.252 0.000 0.855 145 K HN 0.373 8.510 8.250 -0.188 0.000 0.531 146 S N -0.850 114.649 115.700 -0.335 0.000 2.478 146 S HA -0.134 nan 4.470 nan 0.000 0.222 146 S C 0.070 174.618 174.600 -0.087 0.000 1.008 146 S CA 1.506 59.608 58.200 -0.164 0.000 0.928 146 S CB 0.431 63.646 63.200 0.025 0.000 0.781 146 S HN 0.061 8.523 8.310 -0.226 -0.287 0.518 147 F N -5.410 114.551 119.950 0.018 0.000 2.884 147 F HA -0.250 nan 4.527 nan 0.000 0.294 147 F C -0.604 175.203 175.800 0.013 0.000 0.723 147 F CA 1.144 59.146 58.000 0.003 0.000 1.294 147 F CB -2.040 36.962 39.000 0.004 0.000 1.551 147 F HN -0.111 8.185 8.300 -0.333 -0.196 0.363 148 R N -2.345 118.253 120.500 0.162 0.000 2.344 148 R HA 0.170 nan 4.340 nan 0.000 0.209 148 R C 0.595 176.958 176.300 0.105 0.000 0.886 148 R CA 0.659 56.851 56.100 0.154 0.000 1.040 148 R CB 1.786 32.196 30.300 0.184 0.000 1.114 148 R HN -0.592 7.772 8.270 0.109 -0.029 0.547 149 V N 2.271 122.169 119.914 -0.027 0.000 2.214 149 V HA -0.428 nan 4.120 nan 0.000 0.244 149 V C 1.649 177.625 176.094 -0.196 0.000 1.045 149 V CA 4.804 66.918 62.300 -0.310 0.000 0.993 149 V CB -0.579 30.956 31.823 -0.479 0.000 0.633 149 V HN 0.136 8.624 8.190 -0.012 -0.306 0.449 150 I N -2.838 117.651 120.570 -0.135 0.000 2.145 150 I HA -0.542 nan 4.170 nan 0.000 0.244 150 I C 2.161 178.242 176.117 -0.059 0.000 1.075 150 I CA 3.159 64.398 61.300 -0.102 0.000 1.332 150 I CB -1.582 36.379 38.000 -0.066 0.000 1.033 150 I HN 0.212 8.352 8.210 -0.116 0.000 0.410 151 T N -5.336 109.209 114.554 -0.016 0.000 2.833 151 T HA -0.280 nan 4.350 nan 0.000 0.269 151 T C 1.535 176.240 174.700 0.008 0.000 1.054 151 T CA 3.273 65.374 62.100 0.002 0.000 1.135 151 T CB -0.114 68.769 68.868 0.026 0.000 0.869 151 T HN 0.075 8.308 8.240 0.002 0.009 0.466 152 T N 1.265 115.835 114.554 0.026 0.000 2.939 152 T HA 0.059 nan 4.350 nan 0.000 0.254 152 T C 1.322 176.031 174.700 0.016 0.000 1.041 152 T CA 2.126 64.257 62.100 0.053 0.000 1.142 152 T CB 0.092 69.053 68.868 0.156 0.000 0.874 152 T HN -0.383 7.777 8.240 0.028 0.097 0.452 153 L N -0.342 120.856 121.223 -0.042 0.000 2.145 153 L HA 0.097 nan 4.340 nan 0.000 0.201 153 L C 1.834 178.655 176.870 -0.082 0.000 1.075 153 L CA 1.991 56.788 54.840 -0.073 0.000 0.773 153 L CB 0.131 42.101 42.059 -0.149 0.000 0.936 153 L HN -0.060 8.123 8.230 -0.078 0.000 0.451 154 A N -0.889 121.875 122.820 -0.094 0.000 2.042 154 A HA -0.455 nan 4.320 nan 0.000 0.222 154 A C 2.112 179.658 177.584 -0.063 0.000 1.167 154 A CA 2.864 54.849 52.037 -0.087 0.000 0.649 154 A CB -1.242 17.708 19.000 -0.083 0.000 0.809 154 A HN 0.055 8.145 8.150 -0.100 0.000 0.457 155 N N -2.211 116.461 118.700 -0.047 0.000 2.244 155 N HA -0.208 nan 4.740 nan 0.000 0.183 155 N C 0.862 176.353 175.510 -0.032 0.000 1.016 155 N CA 1.410 54.440 53.050 -0.034 0.000 0.866 155 N CB 0.542 39.015 38.487 -0.022 0.000 0.980 155 N HN -0.023 8.280 8.380 -0.045 0.049 0.430 156 Q N -0.405 119.374 119.800 -0.037 0.000 2.373 156 Q HA -0.015 nan 4.340 nan 0.000 0.255 156 Q C -0.443 175.533 176.000 -0.039 0.000 0.980 156 Q CA 0.117 55.899 55.803 -0.035 0.000 0.882 156 Q CB 0.670 29.385 28.738 -0.038 0.000 1.249 156 Q HN -0.297 7.791 8.270 -0.043 0.157 0.438 157 A N 3.519 126.320 122.820 -0.031 0.000 2.030 157 A HA -0.031 nan 4.320 nan 0.000 0.215 157 A C -1.355 176.210 177.584 -0.033 0.000 1.164 157 A CA 1.454 53.475 52.037 -0.026 0.000 0.697 157 A CB 0.540 19.532 19.000 -0.013 0.000 0.827 157 A HN 0.454 8.588 8.150 -0.027 0.000 0.457 158 N N -4.449 114.223 118.700 -0.047 0.000 2.287 158 N HA 0.648 nan 4.740 nan 0.000 0.289 158 N C -1.520 173.944 175.510 -0.077 0.000 1.066 158 N CA -0.291 52.714 53.050 -0.075 0.000 0.841 158 N CB 4.156 42.579 38.487 -0.108 0.000 1.599 158 N HN -0.755 7.600 8.380 -0.042 0.000 0.476 159 I N 1.865 122.382 120.570 -0.089 0.000 2.603 159 I HA 0.320 nan 4.170 nan 0.000 0.300 159 I C -1.944 174.136 176.117 -0.061 0.000 1.017 159 I CA -1.344 59.914 61.300 -0.070 0.000 1.098 159 I CB 3.906 41.854 38.000 -0.088 0.000 1.279 159 I HN 1.042 9.080 8.210 -0.101 0.111 0.437 160 L N 4.661 125.868 121.223 -0.026 0.000 2.275 160 L HA 0.661 nan 4.340 nan 0.000 0.288 160 L C -1.937 174.956 176.870 0.038 0.000 1.046 160 L CA -1.068 53.768 54.840 -0.007 0.000 0.805 160 L CB 1.734 43.793 42.059 0.001 0.000 1.193 160 L HN 0.247 8.470 8.230 -0.012 0.000 0.426 161 L N 5.337 126.581 121.223 0.035 0.000 2.309 161 L HA 0.704 nan 4.340 nan 0.000 0.282 161 L C -1.700 175.222 176.870 0.085 0.000 1.036 161 L CA -0.889 53.999 54.840 0.081 0.000 0.806 161 L CB 1.911 43.965 42.059 -0.008 0.000 1.220 161 L HN 0.904 9.134 8.230 -0.000 0.000 0.429 162 M N 2.014 121.706 119.600 0.153 0.000 2.531 162 M HA 0.502 nan 4.480 nan 0.000 0.286 162 M C -2.458 173.952 176.300 0.184 0.000 1.232 162 M CA -1.183 54.198 55.300 0.134 0.000 0.877 162 M CB 5.222 37.884 32.600 0.104 0.000 1.726 162 M HN 0.976 9.315 8.290 0.244 0.097 0.463 163 E N 2.567 122.855 120.200 0.147 0.000 2.316 163 E HA 0.099 nan 4.350 nan 0.000 0.275 163 E C -1.430 175.275 176.600 0.175 0.000 1.029 163 E CA -0.380 56.117 56.400 0.162 0.000 0.871 163 E CB 1.263 31.019 29.700 0.094 0.000 1.022 163 E HN 0.145 8.572 8.360 0.112 0.000 0.418 164 L N 6.402 127.751 121.223 0.210 0.000 2.455 164 L HA -0.031 nan 4.340 nan 0.000 0.272 164 L C -1.260 175.698 176.870 0.146 0.000 1.174 164 L CA 0.830 55.790 54.840 0.200 0.000 0.869 164 L CB 0.847 43.025 42.059 0.199 0.000 1.130 164 L HN 0.230 8.604 8.230 0.240 0.000 0.474 165 V N 6.710 126.704 119.914 0.132 0.000 2.378 165 V HA 0.120 nan 4.120 nan 0.000 0.288 165 V C -0.829 175.310 176.094 0.075 0.000 1.016 165 V CA -1.089 61.272 62.300 0.101 0.000 0.840 165 V CB 1.498 33.380 31.823 0.098 0.000 0.994 165 V HN 0.129 8.411 8.190 0.153 0.000 0.431 166 R N 7.243 127.777 120.500 0.057 0.000 2.216 166 R HA 0.266 nan 4.340 nan 0.000 0.332 166 R C -0.705 175.611 176.300 0.027 0.000 1.056 166 R CA -0.469 55.650 56.100 0.031 0.000 0.901 166 R CB 0.219 30.533 30.300 0.024 0.000 1.039 166 R HN 0.575 8.883 8.270 0.064 0.000 0.456 167 G N 2.157 110.969 108.800 0.019 0.000 2.336 167 G HA2 0.483 nan 3.960 nan 0.000 0.286 167 G HA3 0.483 nan 3.960 nan 0.000 0.286 167 G C -2.832 172.077 174.900 0.014 0.000 1.269 167 G CA 0.299 45.409 45.100 0.018 0.000 0.873 167 G HN -0.180 8.117 8.290 0.012 0.000 0.494 168 I N -7.487 113.092 120.570 0.015 0.000 3.095 168 I HA 0.636 nan 4.170 nan 0.000 0.310 168 I C -1.513 174.611 176.117 0.011 0.000 1.196 168 I CA -2.651 58.656 61.300 0.011 0.000 0.985 168 I CB 3.560 41.565 38.000 0.008 0.000 1.250 168 I HN 0.180 8.400 8.210 0.017 0.000 0.446 169 T N -1.928 112.629 114.554 0.006 0.000 2.868 169 T HA 0.295 nan 4.350 nan 0.000 0.292 169 T C 0.951 175.640 174.700 -0.017 0.000 1.028 169 T CA -0.420 61.676 62.100 -0.007 0.000 1.059 169 T CB 0.806 69.663 68.868 -0.018 0.000 0.991 169 T HN 0.005 8.248 8.240 0.006 0.000 0.531 170 L N 1.766 122.969 121.223 -0.034 0.000 2.042 170 L HA -0.303 nan 4.340 nan 0.000 0.210 170 L C 1.335 178.180 176.870 -0.043 0.000 1.076 170 L CA 3.055 57.872 54.840 -0.037 0.000 0.749 170 L CB -0.246 41.782 42.059 -0.052 0.000 0.893 170 L HN 0.400 8.609 8.230 -0.036 0.000 0.432 171 N N -2.563 116.082 118.700 -0.092 0.000 2.061 171 N HA -0.381 nan 4.740 nan 0.000 0.193 171 N C 1.197 176.726 175.510 0.032 0.000 1.030 171 N CA 2.816 55.834 53.050 -0.053 0.000 0.856 171 N CB -0.551 37.895 38.487 -0.069 0.000 1.023 171 N HN -0.409 7.896 8.380 -0.125 0.000 0.424 172 K N -1.765 118.644 120.400 0.014 0.000 2.616 172 K HA -0.160 nan 4.320 nan 0.000 0.192 172 K C 0.100 176.717 176.600 0.027 0.000 1.031 172 K CA 0.120 56.422 56.287 0.025 0.000 1.004 172 K CB -0.401 32.107 32.500 0.014 0.000 0.810 172 K HN -0.621 7.620 8.250 -0.006 0.005 0.497 173 L N -0.221 121.018 121.223 0.027 0.000 2.360 173 L HA 0.001 nan 4.340 nan 0.000 0.276 173 L C 1.141 178.032 176.870 0.034 0.000 1.121 173 L CA 0.026 54.877 54.840 0.018 0.000 0.845 173 L CB 0.295 42.353 42.059 -0.002 0.000 1.143 173 L HN -0.339 7.716 8.230 0.027 0.191 0.452 174 T N 4.894 119.465 114.554 0.029 0.000 2.558 174 T HA -0.146 nan 4.350 nan 0.000 0.247 174 T C 0.666 175.398 174.700 0.053 0.000 1.146 174 T CA 3.282 65.407 62.100 0.042 0.000 1.289 174 T CB 0.379 69.272 68.868 0.041 0.000 0.905 174 T HN 0.584 8.839 8.240 0.025 0.000 0.397 175 T N -3.631 110.944 114.554 0.035 0.000 3.583 175 T HA -0.057 nan 4.350 nan 0.000 0.294 175 T C 0.060 174.788 174.700 0.047 0.000 0.891 175 T CA 0.856 63.005 62.100 0.082 0.000 0.906 175 T CB -0.403 68.556 68.868 0.151 0.000 1.118 175 T HN -0.432 7.891 8.240 0.016 -0.074 0.763 176 T N 2.754 117.337 114.554 0.048 0.000 3.148 176 T HA 0.018 nan 4.350 nan 0.000 0.253 176 T C -0.427 174.297 174.700 0.041 0.000 1.134 176 T CA 1.927 64.059 62.100 0.053 0.000 1.051 176 T CB -0.316 68.589 68.868 0.062 0.000 0.959 176 T HN -0.337 7.935 8.240 0.053 0.000 0.525 177 S N 0.187 115.885 115.700 -0.004 0.000 2.665 177 S HA 0.035 nan 4.470 nan 0.000 0.240 177 S C 0.859 175.321 174.600 -0.230 0.000 1.081 177 S CA 2.073 60.268 58.200 -0.008 0.000 0.887 177 S CB 0.184 63.450 63.200 0.110 0.000 0.805 177 S HN -0.311 7.995 8.310 -0.026 -0.012 0.486 178 A N 2.940 125.584 122.820 -0.293 0.000 1.940 178 A HA -0.213 nan 4.320 nan 0.000 0.221 178 A C -1.039 176.169 177.584 -0.627 0.000 1.190 178 A CA 4.253 55.981 52.037 -0.515 0.000 0.647 178 A CB -2.401 16.131 19.000 -0.781 0.000 0.821 178 A HN 0.623 8.643 8.150 -0.217 0.000 0.457 179 P HA -0.242 nan 4.420 nan 0.000 0.215 179 P C 0.839 178.017 177.300 -0.204 0.000 1.157 179 P CA 2.403 65.325 63.100 -0.297 0.000 0.874 179 P CB -0.371 31.266 31.700 -0.105 0.000 0.790 180 E N -5.449 114.588 120.200 -0.271 0.000 2.482 180 E HA -0.053 nan 4.350 nan 0.000 0.196 180 E C 0.653 177.102 176.600 -0.251 0.000 1.047 180 E CA 1.183 57.418 56.400 -0.275 0.000 0.869 180 E CB 0.290 29.717 29.700 -0.454 0.000 0.836 180 E HN -0.151 8.012 8.360 -0.329 0.000 0.520 181 V N -2.303 117.463 119.914 -0.247 0.000 3.048 181 V HA 0.044 nan 4.120 nan 0.000 0.241 181 V C -0.005 176.027 176.094 -0.103 0.000 1.129 181 V CA 2.031 64.234 62.300 -0.162 0.000 1.128 181 V CB 1.626 33.357 31.823 -0.153 0.000 0.849 181 V HN -0.536 7.290 8.190 -0.287 0.191 0.475 182 L N -1.687 119.463 121.223 -0.121 0.000 2.873 182 L HA 0.141 nan 4.340 nan 0.000 0.236 182 L C -0.337 176.531 176.870 -0.004 0.000 1.375 182 L CA -0.576 54.236 54.840 -0.047 0.000 1.239 182 L CB -1.971 40.064 42.059 -0.040 0.000 1.603 182 L HN 0.356 8.364 8.230 -0.192 0.107 0.430 183 T N 1.902 116.447 114.554 -0.014 0.000 2.748 183 T HA -0.056 nan 4.350 nan 0.000 0.304 183 T C 0.620 175.335 174.700 0.025 0.000 1.041 183 T CA -0.233 61.869 62.100 0.003 0.000 1.033 183 T CB 1.559 70.422 68.868 -0.008 0.000 0.995 183 T HN -0.418 7.697 8.240 -0.033 0.106 0.536 184 K N 3.133 123.550 120.400 0.028 0.000 2.074 184 K HA -0.369 nan 4.320 nan 0.000 0.209 184 K C 1.947 178.570 176.600 0.037 0.000 1.048 184 K CA 3.795 60.103 56.287 0.035 0.000 0.926 184 K CB -0.064 32.452 32.500 0.027 0.000 0.713 184 K HN 0.431 8.694 8.250 0.023 0.000 0.444 185 S N -1.642 114.075 115.700 0.029 0.000 2.359 185 S HA -0.321 nan 4.470 nan 0.000 0.222 185 S C 1.920 176.544 174.600 0.041 0.000 1.038 185 S CA 3.664 61.883 58.200 0.031 0.000 1.051 185 S CB -0.693 62.518 63.200 0.019 0.000 0.944 185 S HN -0.589 7.721 8.310 0.021 0.012 0.433 186 T N 4.402 118.976 114.554 0.033 0.000 2.653 186 T HA -0.358 nan 4.350 nan 0.000 0.268 186 T C 2.660 177.398 174.700 0.064 0.000 1.035 186 T CA 4.472 66.595 62.100 0.039 0.000 1.154 186 T CB -0.646 68.236 68.868 0.022 0.000 0.862 186 T HN 0.177 8.429 8.240 0.021 0.000 0.441 187 M N 0.829 120.470 119.600 0.070 0.000 2.080 187 M HA -0.432 nan 4.480 nan 0.000 0.260 187 M C 2.015 178.384 176.300 0.115 0.000 1.068 187 M CA 2.799 58.157 55.300 0.097 0.000 1.109 187 M CB -1.366 31.290 32.600 0.092 0.000 1.342 187 M HN -0.342 7.979 8.290 0.057 0.003 0.405 188 Q N -1.626 118.231 119.800 0.094 0.000 2.096 188 Q HA -0.435 nan 4.340 nan 0.000 0.204 188 Q C 2.541 178.613 176.000 0.120 0.000 0.982 188 Q CA 3.413 59.277 55.803 0.101 0.000 0.850 188 Q CB -0.459 28.322 28.738 0.072 0.000 0.901 188 Q HN -0.040 8.275 8.270 0.075 0.000 0.422 189 Q N -0.277 119.586 119.800 0.104 0.000 2.030 189 Q HA -0.359 nan 4.340 nan 0.000 0.204 189 Q C 2.610 178.690 176.000 0.133 0.000 0.986 189 Q CA 3.158 59.028 55.803 0.111 0.000 0.843 189 Q CB -0.155 28.640 28.738 0.094 0.000 0.904 189 Q HN -0.275 8.047 8.270 0.087 0.001 0.420 190 L N -0.904 120.399 121.223 0.133 0.000 2.043 190 L HA -0.399 nan 4.340 nan 0.000 0.212 190 L C 2.309 179.307 176.870 0.213 0.000 1.075 190 L CA 2.984 57.914 54.840 0.150 0.000 0.752 190 L CB -0.943 41.199 42.059 0.138 0.000 0.891 190 L HN 0.244 8.544 8.230 0.116 0.000 0.432 191 G N -2.433 106.520 108.800 0.255 0.000 2.459 191 G HA2 -0.416 nan 3.960 nan 0.000 0.217 191 G HA3 -0.416 nan 3.960 nan 0.000 0.217 191 G C 1.578 176.688 174.900 0.349 0.000 1.183 191 G CA 2.302 47.636 45.100 0.391 0.000 0.776 191 G HN 0.299 8.629 8.290 0.214 0.088 0.552 192 S N 3.226 119.047 115.700 0.201 0.000 2.353 192 S HA -0.312 nan 4.470 nan 0.000 0.222 192 S C 2.116 176.789 174.600 0.122 0.000 1.035 192 S CA 3.779 62.045 58.200 0.111 0.000 1.025 192 S CB -0.224 63.032 63.200 0.094 0.000 0.902 192 S HN -0.125 8.231 8.310 0.181 0.062 0.440 193 L N 1.982 123.297 121.223 0.152 0.000 2.051 193 L HA -0.382 nan 4.340 nan 0.000 0.214 193 L C 1.433 178.419 176.870 0.194 0.000 1.076 193 L CA 3.146 58.080 54.840 0.155 0.000 0.758 193 L CB -0.439 41.708 42.059 0.145 0.000 0.890 193 L HN 0.284 8.607 8.230 0.154 0.000 0.433 194 M N -3.055 116.701 119.600 0.259 0.000 2.159 194 M HA -0.468 nan 4.480 nan 0.000 0.263 194 M C 1.745 178.265 176.300 0.367 0.000 1.063 194 M CA 4.061 59.573 55.300 0.353 0.000 1.110 194 M CB -0.641 32.224 32.600 0.441 0.000 1.374 194 M HN -0.285 8.078 8.290 0.270 0.088 0.411 195 A N 0.009 122.895 122.820 0.110 0.000 1.883 195 A HA -0.280 nan 4.320 nan 0.000 0.217 195 A C 1.840 179.492 177.584 0.114 0.000 1.186 195 A CA 2.931 54.839 52.037 -0.215 0.000 0.624 195 A CB -1.070 17.611 19.000 -0.531 0.000 0.822 195 A HN -0.310 7.800 8.150 0.114 0.109 0.444 196 L N -1.516 119.779 121.223 0.120 0.000 1.970 196 L HA -0.440 nan 4.340 nan 0.000 0.212 196 L C 1.593 178.599 176.870 0.227 0.000 1.071 196 L CA 3.249 58.181 54.840 0.153 0.000 0.751 196 L CB -0.442 41.706 42.059 0.148 0.000 0.889 196 L HN -0.307 7.979 8.230 0.094 0.000 0.432 197 D N -1.083 119.474 120.400 0.261 0.000 2.149 197 D HA -0.384 nan 4.640 nan 0.000 0.194 197 D C 3.034 179.624 176.300 0.483 0.000 1.001 197 D CA 3.461 57.652 54.000 0.318 0.000 0.849 197 D CB -0.554 40.439 40.800 0.322 0.000 0.939 197 D HN -0.226 8.286 8.370 0.237 0.000 0.449 198 V N 0.686 120.914 119.914 0.524 0.000 2.261 198 V HA -0.397 nan 4.120 nan 0.000 0.246 198 V C 1.968 178.393 176.094 0.552 0.000 1.047 198 V CA 4.223 66.900 62.300 0.629 0.000 1.015 198 V CB -0.467 31.674 31.823 0.530 0.000 0.642 198 V HN -0.102 8.284 8.190 0.450 0.073 0.446 199 I N -1.656 119.091 120.570 0.295 0.000 2.194 199 I HA -0.491 nan 4.170 nan 0.000 0.246 199 I C 1.300 177.509 176.117 0.155 0.000 1.093 199 I CA 3.871 65.198 61.300 0.045 0.000 1.355 199 I CB 0.022 37.981 38.000 -0.068 0.000 1.046 199 I HN -0.250 8.064 8.210 0.279 0.063 0.413 200 V N -10.324 109.802 119.914 0.353 0.000 3.621 200 V HA 0.214 nan 4.120 nan 0.000 0.285 200 V C -0.722 175.689 176.094 0.527 0.000 1.346 200 V CA -2.066 60.520 62.300 0.475 0.000 1.104 200 V CB -0.620 31.393 31.823 0.317 0.000 0.913 200 V HN -0.143 8.226 8.190 0.322 0.014 0.432 201 N N 0.032 119.086 118.700 0.590 0.000 2.758 201 N HA -0.475 nan 4.740 nan 0.000 0.248 201 N C -1.674 173.734 175.510 -0.170 0.000 1.076 201 N CA 1.105 54.344 53.050 0.316 0.000 0.696 201 N CB -1.270 37.249 38.487 0.053 0.000 0.979 201 N HN -0.027 8.575 8.380 0.689 0.191 0.550 202 N N 0.057 118.691 118.700 -0.110 0.000 2.767 202 N HA 0.110 nan 4.740 nan 0.000 0.238 202 N C -0.089 175.048 175.510 -0.621 0.000 1.083 202 N CA -1.188 51.695 53.050 -0.278 0.000 0.964 202 N CB 0.201 38.663 38.487 -0.042 0.000 1.252 202 N HN -0.052 8.314 8.380 0.177 0.120 0.512 203 S N 4.170 119.157 115.700 -1.189 0.000 2.481 203 S HA -0.200 nan 4.470 nan 0.000 0.231 203 S C -0.043 174.162 174.600 -0.659 0.000 0.996 203 S CA 2.739 59.958 58.200 -1.636 0.000 0.942 203 S CB 0.011 62.320 63.200 -1.484 0.000 0.768 203 S HN -0.344 7.352 8.310 -1.024 0.000 0.520 204 D N 1.453 121.624 120.400 -0.380 0.000 2.088 204 D HA -0.185 nan 4.640 nan 0.000 0.191 204 D C 0.663 176.903 176.300 -0.100 0.000 0.992 204 D CA 2.709 56.598 54.000 -0.185 0.000 0.831 204 D CB -0.228 40.493 40.800 -0.131 0.000 0.973 204 D HN 0.134 8.210 8.370 -0.395 0.057 0.447 205 R N -2.545 117.915 120.500 -0.067 0.000 2.187 205 R HA -0.173 nan 4.340 nan 0.000 0.215 205 R C -0.005 176.321 176.300 0.043 0.000 1.106 205 R CA 2.842 58.940 56.100 -0.004 0.000 0.869 205 R CB 0.838 31.155 30.300 0.029 0.000 0.789 205 R HN -0.180 8.038 8.270 -0.087 0.000 0.447 206 L N -3.154 118.137 121.223 0.114 0.000 2.316 206 L HA 0.546 nan 4.340 nan 0.000 0.280 206 L C -1.907 175.154 176.870 0.318 0.000 1.006 206 L CA -3.180 51.754 54.840 0.157 0.000 0.836 206 L CB 0.611 42.742 42.059 0.119 0.000 1.221 206 L HN -0.614 7.697 8.230 0.136 0.000 0.418 207 P HA 0.043 nan 4.420 nan 0.000 0.272 207 P C -1.763 175.635 177.300 0.163 0.000 1.223 207 P CA 0.271 63.696 63.100 0.542 0.000 0.784 207 P CB 0.933 32.861 31.700 0.379 0.000 0.923 208 I N -1.644 118.850 120.570 -0.127 0.000 5.154 208 I HA 0.016 nan 4.170 nan 0.000 0.321 208 I C -1.808 174.034 176.117 -0.459 0.000 1.120 208 I CA 1.014 62.151 61.300 -0.272 0.000 1.524 208 I CB 0.920 38.781 38.000 -0.231 0.000 1.880 208 I HN -0.018 7.935 8.210 -0.428 0.000 0.588 209 A N -0.749 121.448 122.820 -1.039 0.000 2.594 209 A HA 0.186 nan 4.320 nan 0.000 0.287 209 A C -1.639 175.433 177.584 -0.853 0.000 1.227 209 A CA 0.113 51.574 52.037 -0.959 0.000 0.952 209 A CB 0.336 18.758 19.000 -0.964 0.000 1.161 209 A HN 0.093 7.247 8.150 -1.660 0.000 0.524 210 W N -6.137 115.202 121.300 0.065 0.000 3.425 210 W HA 0.184 nan 4.660 nan 0.000 0.318 210 W C -0.855 175.677 176.519 0.022 0.000 1.201 210 W CA -2.028 55.340 57.345 0.037 0.000 1.212 210 W CB -0.134 29.340 29.460 0.022 0.000 1.355 210 W HN -0.838 6.966 8.180 -0.505 0.073 0.515 211 T N 0.654 115.330 114.554 0.203 0.000 3.155 211 T HA -0.135 nan 4.350 nan 0.000 0.264 211 T C 0.391 175.169 174.700 0.130 0.000 1.160 211 T CA 1.095 63.269 62.100 0.123 0.000 1.075 211 T CB -0.449 68.467 68.868 0.081 0.000 0.921 211 T HN -0.248 8.110 8.240 0.197 0.000 0.533 212 N N 0.485 119.293 118.700 0.180 0.000 2.329 212 N HA -0.144 nan 4.740 nan 0.000 0.237 212 N C -0.631 174.950 175.510 0.118 0.000 1.258 212 N CA 0.852 53.976 53.050 0.124 0.000 0.866 212 N CB 0.900 39.443 38.487 0.093 0.000 1.102 212 N HN -0.610 7.837 8.380 0.267 0.093 0.440 213 E N 2.862 123.116 120.200 0.089 0.000 2.416 213 E HA 0.025 nan 4.350 nan 0.000 0.189 213 E C -0.294 176.391 176.600 0.141 0.000 1.091 213 E CA -0.116 56.344 56.400 0.100 0.000 0.889 213 E CB -0.279 29.468 29.700 0.079 0.000 1.015 213 E HN 0.277 8.680 8.360 0.072 0.000 0.479 214 G N 0.095 108.966 108.800 0.117 0.000 2.598 214 G HA2 -0.381 nan 3.960 nan 0.000 0.269 214 G HA3 -0.381 nan 3.960 nan 0.000 0.269 214 G C -1.646 173.295 174.900 0.068 0.000 1.289 214 G CA 0.150 45.306 45.100 0.095 0.000 0.926 214 G HN -0.113 8.108 8.290 0.112 0.136 0.567 215 N N -0.178 118.531 118.700 0.014 0.000 3.127 215 N HA -0.018 nan 4.740 nan 0.000 0.239 215 N C -0.171 175.261 175.510 -0.130 0.000 1.200 215 N CA 0.093 53.115 53.050 -0.047 0.000 0.924 215 N CB 1.326 39.797 38.487 -0.028 0.000 1.583 215 N HN 0.260 8.555 8.380 0.009 0.090 0.645 216 L N 3.109 124.145 121.223 -0.311 0.000 2.599 216 L HA -0.023 nan 4.340 nan 0.000 0.230 216 L C 0.486 177.240 176.870 -0.193 0.000 1.141 216 L CA 1.279 55.942 54.840 -0.295 0.000 0.877 216 L CB -0.344 41.408 42.059 -0.512 0.000 1.009 216 L HN 0.533 8.457 8.230 -0.510 0.000 0.447 217 D N -0.941 119.371 120.400 -0.147 0.000 2.183 217 D HA -0.215 nan 4.640 nan 0.000 0.203 217 D C 0.491 176.764 176.300 -0.044 0.000 0.969 217 D CA 2.776 56.729 54.000 -0.079 0.000 0.842 217 D CB -0.480 40.291 40.800 -0.048 0.000 0.957 217 D HN 0.060 8.388 8.370 -0.152 -0.049 0.484 218 N N -0.929 117.746 118.700 -0.042 0.000 2.551 218 N HA -0.102 nan 4.740 nan 0.000 0.199 218 N C -1.784 173.726 175.510 0.001 0.000 1.277 218 N CA 0.795 53.836 53.050 -0.015 0.000 0.870 218 N CB 0.465 38.944 38.487 -0.014 0.000 1.028 218 N HN -0.534 7.945 8.380 -0.057 -0.134 0.452 219 I N -3.248 117.317 120.570 -0.008 0.000 2.610 219 I HA 0.484 nan 4.170 nan 0.000 0.289 219 I C -2.782 173.342 176.117 0.011 0.000 1.163 219 I CA -1.061 60.246 61.300 0.012 0.000 1.044 219 I CB 2.512 40.522 38.000 0.018 0.000 1.251 219 I HN -0.728 7.369 8.210 -0.028 0.096 0.424 220 M N 6.916 126.534 119.600 0.030 0.000 2.644 220 M HA 0.801 nan 4.480 nan 0.000 0.316 220 M C -1.618 174.701 176.300 0.032 0.000 1.200 220 M CA -1.299 54.020 55.300 0.030 0.000 0.944 220 M CB 3.947 36.573 32.600 0.043 0.000 1.691 220 M HN 0.702 9.017 8.290 0.042 0.000 0.471 221 L N 0.050 121.287 121.223 0.024 0.000 2.342 221 L HA 0.612 nan 4.340 nan 0.000 0.276 221 L C -1.334 175.547 176.870 0.019 0.000 0.997 221 L CA -1.316 53.536 54.840 0.019 0.000 0.838 221 L CB 1.314 43.379 42.059 0.010 0.000 1.224 221 L HN 0.802 9.045 8.230 0.021 0.000 0.416 222 S N 3.470 119.180 115.700 0.017 0.000 2.585 222 S HA -0.086 nan 4.470 nan 0.000 0.273 222 S C 0.419 175.024 174.600 0.008 0.000 1.339 222 S CA -0.652 57.558 58.200 0.016 0.000 1.028 222 S CB 1.355 64.561 63.200 0.010 0.000 0.906 222 S HN 0.556 8.874 8.310 0.014 0.000 0.528 223 E N 4.158 124.366 120.200 0.014 0.000 2.110 223 E HA -0.329 nan 4.350 nan 0.000 0.193 223 E C 1.400 178.003 176.600 0.005 0.000 0.988 223 E CA 2.265 58.674 56.400 0.014 0.000 0.804 223 E CB -0.002 29.708 29.700 0.015 0.000 0.745 223 E HN 0.123 8.494 8.360 0.018 0.000 0.458 224 R N 0.088 120.587 120.500 -0.002 0.000 2.816 224 R HA -0.301 nan 4.340 nan 0.000 0.344 224 R C 1.016 177.297 176.300 -0.032 0.000 1.065 224 R CA -0.968 55.122 56.100 -0.017 0.000 0.995 224 R CB -2.256 28.027 30.300 -0.028 0.000 0.984 224 R HN -0.679 7.572 8.270 0.002 0.021 0.435 225 G N 3.843 112.632 108.800 -0.018 0.000 2.379 225 G HA2 -0.441 nan 3.960 nan 0.000 0.297 225 G HA3 -0.441 nan 3.960 nan 0.000 0.297 225 G C -1.047 173.839 174.900 -0.024 0.000 1.004 225 G CA 0.520 45.607 45.100 -0.021 0.000 0.921 225 G HN 0.777 9.062 8.290 -0.008 0.000 0.511 226 A N -4.388 118.422 122.820 -0.017 0.000 2.771 226 A HA -0.445 nan 4.320 nan 0.000 0.294 226 A C 0.085 177.658 177.584 -0.018 0.000 1.500 226 A CA 0.765 52.793 52.037 -0.015 0.000 0.829 226 A CB -1.275 17.713 19.000 -0.020 0.000 0.998 226 A HN -0.529 7.497 8.150 -0.010 0.118 0.526 227 T N -0.535 113.996 114.554 -0.039 0.000 2.916 227 T HA -0.010 nan 4.350 nan 0.000 0.303 227 T C 0.134 174.828 174.700 -0.010 0.000 1.025 227 T CA 0.395 62.462 62.100 -0.056 0.000 1.142 227 T CB 1.555 70.314 68.868 -0.181 0.000 0.947 227 T HN -0.446 7.637 8.240 -0.048 0.129 0.544 228 V N 7.659 127.589 119.914 0.027 0.000 2.470 228 V HA 0.268 nan 4.120 nan 0.000 0.276 228 V C -1.216 174.933 176.094 0.093 0.000 1.040 228 V CA 0.677 63.013 62.300 0.060 0.000 1.008 228 V CB -0.239 31.631 31.823 0.078 0.000 0.990 228 V HN 0.286 8.665 8.190 0.029 -0.172 0.477 229 V N 7.040 127.007 119.914 0.088 0.000 2.380 229 V HA 0.670 nan 4.120 nan 0.000 0.286 229 V C -2.855 173.292 176.094 0.089 0.000 1.015 229 V CA -4.158 58.209 62.300 0.113 0.000 0.834 229 V CB 3.462 35.352 31.823 0.111 0.000 1.009 229 V HN 0.851 8.978 8.190 0.067 0.104 0.428 230 P HA 0.570 nan 4.420 nan 0.000 0.274 230 P C -1.177 176.162 177.300 0.065 0.000 1.237 230 P CA -0.833 62.312 63.100 0.075 0.000 0.793 230 P CB 1.041 32.793 31.700 0.086 0.000 0.977 231 I N 0.095 120.695 120.570 0.050 0.000 3.006 231 I HA 0.037 nan 4.170 nan 0.000 0.306 231 I C -1.477 174.658 176.117 0.030 0.000 1.250 231 I CA -0.549 60.777 61.300 0.042 0.000 0.996 231 I CB 4.355 42.378 38.000 0.038 0.000 1.261 231 I HN 0.364 8.601 8.210 0.044 0.000 0.442 232 D N 1.542 121.957 120.400 0.025 0.000 2.751 232 D HA -0.362 nan 4.640 nan 0.000 0.233 232 D C -1.441 174.871 176.300 0.020 0.000 1.149 232 D CA 1.544 55.553 54.000 0.015 0.000 0.682 232 D CB -1.312 39.489 40.800 0.000 0.000 1.068 232 D HN 0.521 8.908 8.370 0.029 0.000 0.429 233 S N -2.045 113.678 115.700 0.038 0.000 2.537 233 S HA -0.041 nan 4.470 nan 0.000 0.286 233 S C -0.643 173.990 174.600 0.054 0.000 1.299 233 S CA 0.919 59.151 58.200 0.054 0.000 1.067 233 S CB 0.657 63.904 63.200 0.078 0.000 0.864 233 S HN -0.137 8.190 8.310 0.043 0.009 0.494 234 K N 2.428 122.853 120.400 0.042 0.000 2.482 234 K HA 0.239 nan 4.320 nan 0.000 0.257 234 K C -1.660 174.966 176.600 0.044 0.000 0.969 234 K CA -1.937 54.370 56.287 0.033 0.000 0.842 234 K CB 3.360 35.853 32.500 -0.011 0.000 1.359 234 K HN -0.483 7.965 8.250 0.034 -0.178 0.441 235 I N -1.139 119.459 120.570 0.046 0.000 2.569 235 I HA 0.397 nan 4.170 nan 0.000 0.296 235 I C -1.314 174.791 176.117 -0.020 0.000 1.028 235 I CA -0.998 60.338 61.300 0.060 0.000 1.082 235 I CB 3.385 41.449 38.000 0.106 0.000 1.264 235 I HN -0.270 7.961 8.210 0.035 0.000 0.429 236 I N 4.134 124.667 120.570 -0.061 0.000 2.642 236 I HA 0.340 nan 4.170 nan 0.000 0.273 236 I C -2.767 173.185 176.117 -0.275 0.000 1.208 236 I CA -3.249 57.964 61.300 -0.146 0.000 1.037 236 I CB 3.566 41.469 38.000 -0.162 0.000 1.253 236 I HN -0.011 8.187 8.210 -0.020 0.000 0.504 237 P HA -0.004 nan 4.420 nan 0.000 0.263 237 P C -1.363 175.619 177.300 -0.530 0.000 1.276 237 P CA -0.393 62.334 63.100 -0.621 0.000 0.986 237 P CB -0.697 30.856 31.700 -0.244 0.000 1.105 238 L N 5.829 126.640 121.223 -0.688 0.000 2.387 238 L HA 0.039 nan 4.340 nan 0.000 0.267 238 L C -1.418 175.399 176.870 -0.088 0.000 1.197 238 L CA -0.505 54.151 54.840 -0.306 0.000 1.070 238 L CB -0.441 41.466 42.059 -0.254 0.000 1.349 238 L HN -0.155 7.426 8.230 -1.082 0.000 0.422 239 D N 3.859 124.275 120.400 0.028 0.000 2.478 239 D HA 0.101 nan 4.640 nan 0.000 0.263 239 D C -0.698 175.705 176.300 0.171 0.000 1.153 239 D CA -1.096 53.000 54.000 0.160 0.000 1.038 239 D CB 2.742 43.615 40.800 0.121 0.000 1.120 239 D HN -0.601 7.741 8.370 -0.020 0.016 0.564 240 A N 0.327 123.202 122.820 0.092 0.000 4.513 240 A HA -0.210 nan 4.320 nan 0.000 0.285 240 A C -0.902 176.632 177.584 -0.084 0.000 2.175 240 A CA 0.972 52.999 52.037 -0.018 0.000 0.750 240 A CB -0.978 17.980 19.000 -0.070 0.000 1.185 240 A HN 0.321 8.554 8.150 0.138 0.000 0.384 241 S N 2.584 118.093 115.700 -0.318 0.000 2.620 241 S HA 0.253 nan 4.470 nan 0.000 0.244 241 S C -1.841 172.482 174.600 -0.462 0.000 1.192 241 S CA 0.260 58.309 58.200 -0.251 0.000 1.148 241 S CB 0.798 63.904 63.200 -0.157 0.000 1.106 241 S HN 0.201 8.167 8.310 -0.573 0.000 0.474 242 H N 4.584 123.719 119.070 0.109 0.000 2.928 242 H HA 0.406 nan 4.556 nan 0.000 0.371 242 H C -1.227 174.183 175.328 0.137 0.000 1.186 242 H CA -1.867 54.249 56.048 0.114 0.000 1.134 242 H CB 0.847 30.678 29.762 0.116 0.000 1.824 242 H HN -0.216 8.115 8.280 0.086 0.000 0.554 243 P HA -0.341 nan 4.420 nan 0.000 0.218 243 P C 0.980 178.394 177.300 0.190 0.000 1.154 243 P CA 2.522 65.728 63.100 0.177 0.000 0.872 243 P CB 0.262 32.051 31.700 0.148 0.000 0.790 244 H N -0.496 118.661 119.070 0.146 0.000 2.325 244 H HA -0.437 nan 4.556 nan 0.000 0.293 244 H C 1.757 177.170 175.328 0.142 0.000 1.106 244 H CA 3.409 59.541 56.048 0.140 0.000 1.247 244 H CB -0.541 29.373 29.762 0.253 0.000 1.359 244 H HN 0.037 8.519 8.280 0.375 0.023 0.488 245 G N -2.427 106.471 108.800 0.164 0.000 2.628 245 G HA2 -0.454 nan 3.960 nan 0.000 0.217 245 G HA3 -0.454 nan 3.960 nan 0.000 0.217 245 G C 1.212 176.123 174.900 0.018 0.000 1.240 245 G CA 2.413 47.560 45.100 0.078 0.000 0.792 245 G HN 0.081 8.526 8.290 0.270 0.007 0.593 246 E N 1.968 122.188 120.200 0.034 0.000 2.072 246 E HA -0.280 nan 4.350 nan 0.000 0.191 246 E C 2.295 178.889 176.600 -0.011 0.000 0.985 246 E CA 3.294 59.702 56.400 0.014 0.000 0.801 246 E CB -0.542 29.172 29.700 0.023 0.000 0.750 246 E HN -0.570 7.826 8.360 0.061 0.000 0.452 247 R N -0.125 120.366 120.500 -0.015 0.000 2.133 247 R HA -0.340 nan 4.340 nan 0.000 0.245 247 R C 2.301 178.553 176.300 -0.080 0.000 1.137 247 R CA 2.907 58.980 56.100 -0.045 0.000 0.947 247 R CB -0.602 29.674 30.300 -0.040 0.000 0.865 247 R HN -0.044 8.233 8.270 0.012 0.000 0.437 248 V N -0.824 119.016 119.914 -0.123 0.000 2.427 248 V HA -0.323 nan 4.120 nan 0.000 0.248 248 V C 1.292 177.358 176.094 -0.045 0.000 1.051 248 V CA 3.544 65.788 62.300 -0.094 0.000 1.048 248 V CB -0.598 31.154 31.823 -0.119 0.000 0.666 248 V HN -0.088 8.002 8.190 -0.166 0.000 0.456 249 R N -0.223 120.257 120.500 -0.033 0.000 2.083 249 R HA -0.486 nan 4.340 nan 0.000 0.237 249 R C 1.447 177.725 176.300 -0.038 0.000 1.137 249 R CA 3.979 60.067 56.100 -0.021 0.000 0.951 249 R CB -0.395 29.903 30.300 -0.003 0.000 0.851 249 R HN -0.592 7.587 8.270 -0.037 0.069 0.434 250 E N -0.508 119.670 120.200 -0.036 0.000 2.012 250 E HA -0.335 nan 4.350 nan 0.000 0.197 250 E C 2.127 178.696 176.600 -0.051 0.000 1.007 250 E CA 2.969 59.346 56.400 -0.037 0.000 0.816 250 E CB -0.509 29.174 29.700 -0.028 0.000 0.762 250 E HN 0.018 8.359 8.360 -0.032 0.000 0.451 251 L N -0.662 120.526 121.223 -0.058 0.000 2.021 251 L HA -0.375 nan 4.340 nan 0.000 0.215 251 L C 2.003 178.817 176.870 -0.093 0.000 1.074 251 L CA 3.297 58.093 54.840 -0.073 0.000 0.760 251 L CB -0.425 41.580 42.059 -0.090 0.000 0.889 251 L HN -0.468 7.727 8.230 -0.058 0.000 0.433 252 L N -1.711 119.462 121.223 -0.083 0.000 1.970 252 L HA -0.443 nan 4.340 nan 0.000 0.212 252 L C 1.824 178.631 176.870 -0.105 0.000 1.071 252 L CA 3.214 57.999 54.840 -0.093 0.000 0.751 252 L CB -1.133 40.858 42.059 -0.113 0.000 0.889 252 L HN 0.054 8.245 8.230 -0.069 -0.003 0.432 253 R N -1.826 118.619 120.500 -0.092 0.000 2.115 253 R HA -0.541 nan 4.340 nan 0.000 0.239 253 R C 1.992 178.209 176.300 -0.140 0.000 1.133 253 R CA 4.089 60.129 56.100 -0.100 0.000 0.935 253 R CB -0.228 30.028 30.300 -0.073 0.000 0.853 253 R HN 0.342 8.566 8.270 -0.077 0.000 0.433 254 T N 0.522 115.004 114.554 -0.121 0.000 2.665 254 T HA -0.260 nan 4.350 nan 0.000 0.268 254 T C 2.013 176.599 174.700 -0.190 0.000 1.035 254 T CA 4.225 66.238 62.100 -0.144 0.000 1.151 254 T CB -0.500 68.344 68.868 -0.039 0.000 0.862 254 T HN -0.136 8.050 8.240 -0.089 0.000 0.438 255 L N 0.937 122.070 121.223 -0.149 0.000 2.043 255 L HA -0.340 nan 4.340 nan 0.000 0.212 255 L C 1.323 178.095 176.870 -0.165 0.000 1.075 255 L CA 3.414 58.155 54.840 -0.166 0.000 0.752 255 L CB -0.185 41.761 42.059 -0.189 0.000 0.891 255 L HN -0.173 7.916 8.230 -0.130 0.063 0.432 256 I N -3.703 116.770 120.570 -0.162 0.000 2.233 256 I HA -0.345 nan 4.170 nan 0.000 0.243 256 I C 1.391 177.398 176.117 -0.182 0.000 1.093 256 I CA 2.307 63.520 61.300 -0.145 0.000 1.380 256 I CB 0.179 38.103 38.000 -0.126 0.000 1.067 256 I HN -0.171 7.946 8.210 -0.155 0.000 0.413 257 A N -0.651 121.998 122.820 -0.285 0.000 1.896 257 A HA -0.254 nan 4.320 nan 0.000 0.220 257 A C 0.400 177.750 177.584 -0.390 0.000 1.206 257 A CA 2.433 54.222 52.037 -0.414 0.000 0.647 257 A CB 0.482 19.075 19.000 -0.678 0.000 0.828 257 A HN 0.091 8.077 8.150 -0.273 0.000 0.455 258 H N -8.415 110.634 119.070 -0.036 0.000 2.661 258 H HA 0.351 nan 4.556 nan 0.000 0.243 258 H C -2.223 173.085 175.328 -0.034 0.000 1.410 258 H CA -3.483 52.548 56.048 -0.027 0.000 1.509 258 H CB -1.421 28.332 29.762 -0.014 0.000 1.761 258 H HN -0.498 7.430 8.280 -0.586 0.000 0.576 259 P HA -0.116 nan 4.420 nan 0.000 0.239 259 P C 0.161 177.452 177.300 -0.016 0.000 1.184 259 P CA 1.108 64.184 63.100 -0.040 0.000 0.760 259 P CB -0.375 31.283 31.700 -0.070 0.000 0.884 260 G N -0.714 108.114 108.800 0.045 0.000 2.534 260 G HA2 -0.218 nan 3.960 nan 0.000 0.217 260 G HA3 -0.218 nan 3.960 nan 0.000 0.217 260 G C -0.911 174.043 174.900 0.092 0.000 1.128 260 G CA 0.222 45.351 45.100 0.049 0.000 0.784 260 G HN 0.193 8.437 8.290 0.080 0.093 0.542 261 H N -0.217 118.840 119.070 -0.021 0.000 2.600 261 H HA 0.203 nan 4.556 nan 0.000 0.357 261 H C -1.715 173.589 175.328 -0.041 0.000 1.106 261 H CA -1.440 54.584 56.048 -0.040 0.000 1.193 261 H CB 3.031 32.758 29.762 -0.059 0.000 1.594 261 H HN -0.667 7.660 8.280 0.144 0.039 0.526 262 E N 5.300 125.136 120.200 -0.607 0.000 2.603 262 E HA -0.216 nan 4.350 nan 0.000 0.242 262 E C -0.136 176.355 176.600 -0.182 0.000 1.083 262 E CA 0.418 56.594 56.400 -0.373 0.000 0.950 262 E CB -0.177 29.272 29.700 -0.420 0.000 0.952 262 E HN 0.253 8.020 8.360 -0.988 0.000 0.498 263 S N 6.603 122.273 115.700 -0.050 0.000 2.589 263 S HA -0.030 nan 4.470 nan 0.000 0.265 263 S C 1.043 175.707 174.600 0.106 0.000 1.342 263 S CA -0.525 57.703 58.200 0.046 0.000 1.005 263 S CB 1.609 64.837 63.200 0.047 0.000 0.909 263 S HN 0.226 8.824 8.310 -0.101 -0.348 0.555 264 S N 2.539 118.302 115.700 0.105 0.000 2.365 264 S HA -0.429 nan 4.470 nan 0.000 0.225 264 S C 2.221 176.889 174.600 0.113 0.000 1.039 264 S CA 4.058 62.330 58.200 0.120 0.000 1.033 264 S CB -0.367 62.879 63.200 0.077 0.000 0.887 264 S HN 0.784 9.146 8.310 0.087 0.000 0.447 265 Q N 0.787 120.635 119.800 0.079 0.000 2.020 265 Q HA -0.280 nan 4.340 nan 0.000 0.202 265 Q C 2.716 178.706 176.000 -0.017 0.000 0.982 265 Q CA 3.293 59.098 55.803 0.003 0.000 0.838 265 Q CB -0.376 28.331 28.738 -0.052 0.000 0.899 265 Q HN -0.328 7.980 8.270 0.083 0.012 0.423 266 F N -0.854 119.062 119.950 -0.055 0.000 2.216 266 F HA -0.306 nan 4.527 nan 0.000 0.300 266 F C 2.360 178.187 175.800 0.044 0.000 1.085 266 F CA 3.525 61.506 58.000 -0.032 0.000 1.326 266 F CB -0.414 38.544 39.000 -0.069 0.000 1.027 266 F HN -0.367 8.193 8.300 0.433 0.000 0.497 267 H N 0.551 119.681 119.070 0.099 0.000 2.319 267 H HA -0.381 nan 4.556 nan 0.000 0.299 267 H C 2.175 177.515 175.328 0.020 0.000 1.092 267 H CA 2.862 58.935 56.048 0.041 0.000 1.302 267 H CB -0.310 29.463 29.762 0.018 0.000 1.373 267 H HN 0.023 8.470 8.280 0.293 0.008 0.497 268 S N -0.830 114.821 115.700 -0.082 0.000 2.351 268 S HA -0.330 nan 4.470 nan 0.000 0.220 268 S C 2.303 176.852 174.600 -0.085 0.000 1.035 268 S CA 3.433 61.544 58.200 -0.150 0.000 1.031 268 S CB -0.084 63.059 63.200 -0.096 0.000 0.928 268 S HN -0.400 7.853 8.310 0.015 0.066 0.433 269 I N 1.097 121.619 120.570 -0.081 0.000 2.361 269 I HA -0.353 nan 4.170 nan 0.000 0.251 269 I C 0.750 176.871 176.117 0.006 0.000 1.133 269 I CA 1.840 63.101 61.300 -0.065 0.000 1.413 269 I CB -0.690 37.196 38.000 -0.189 0.000 1.073 269 I HN -0.121 8.022 8.210 -0.111 0.000 0.424 270 R N 0.403 120.930 120.500 0.044 0.000 2.080 270 R HA -0.474 nan 4.340 nan 0.000 0.236 270 R C 1.773 178.122 176.300 0.081 0.000 1.137 270 R CA 4.176 60.337 56.100 0.102 0.000 0.943 270 R CB -0.433 29.968 30.300 0.167 0.000 0.846 270 R HN 0.435 8.522 8.270 0.045 0.210 0.431 271 D N -0.106 120.311 120.400 0.029 0.000 2.126 271 D HA -0.328 nan 4.640 nan 0.000 0.190 271 D C 2.562 178.884 176.300 0.037 0.000 1.001 271 D CA 3.473 57.472 54.000 -0.001 0.000 0.841 271 D CB -0.527 40.213 40.800 -0.100 0.000 0.949 271 D HN -0.129 8.238 8.370 -0.004 0.000 0.446 272 I N -0.899 119.703 120.570 0.053 0.000 2.091 272 I HA -0.562 nan 4.170 nan 0.000 0.239 272 I C 1.854 178.108 176.117 0.229 0.000 1.061 272 I CA 3.894 65.271 61.300 0.129 0.000 1.317 272 I CB -0.173 37.918 38.000 0.151 0.000 1.031 272 I HN -0.549 7.675 8.210 0.023 0.000 0.401 273 I N -1.318 119.364 120.570 0.186 0.000 2.286 273 I HA -0.599 nan 4.170 nan 0.000 0.248 273 I C 1.381 177.617 176.117 0.199 0.000 1.115 273 I CA 4.069 65.487 61.300 0.196 0.000 1.392 273 I CB -0.002 38.080 38.000 0.137 0.000 1.065 273 I HN -0.625 7.666 8.210 0.134 0.000 0.418 274 T N 2.683 117.328 114.554 0.151 0.000 2.759 274 T HA -0.365 nan 4.350 nan 0.000 0.269 274 T C 2.296 177.060 174.700 0.108 0.000 1.042 274 T CA 4.727 66.903 62.100 0.126 0.000 1.140 274 T CB -0.562 68.352 68.868 0.076 0.000 0.864 274 T HN 0.135 8.386 8.240 0.130 0.067 0.455 275 L N 1.676 122.948 121.223 0.082 0.000 1.961 275 L HA -0.298 nan 4.340 nan 0.000 0.209 275 L C 1.812 178.700 176.870 0.030 0.000 1.075 275 L CA 3.510 58.349 54.840 -0.001 0.000 0.749 275 L CB -0.990 40.994 42.059 -0.126 0.000 0.890 275 L HN 0.011 8.175 8.230 0.092 0.122 0.433 276 Y N -3.826 116.499 120.300 0.041 0.000 2.241 276 Y HA -0.350 nan 4.550 nan 0.000 0.286 276 Y C 1.956 177.885 175.900 0.048 0.000 1.166 276 Y CA 3.039 61.162 58.100 0.039 0.000 1.203 276 Y CB -0.061 38.421 38.460 0.036 0.000 0.977 276 Y HN -0.496 7.923 8.280 0.232 0.000 0.529 277 T N -3.930 110.767 114.554 0.239 0.000 3.037 277 T HA 0.196 nan 4.350 nan 0.000 0.251 277 T C 0.643 175.444 174.700 0.168 0.000 1.079 277 T CA 0.317 62.522 62.100 0.175 0.000 1.067 277 T CB 0.330 69.295 68.868 0.163 0.000 0.948 277 T HN -0.269 8.115 8.240 0.256 0.010 0.496 278 G N 1.452 110.340 108.800 0.147 0.000 2.225 278 G HA2 -0.381 nan 3.960 nan 0.000 0.267 278 G HA3 -0.381 nan 3.960 nan 0.000 0.267 278 G C -1.539 173.462 174.900 0.168 0.000 1.024 278 G CA 0.786 45.956 45.100 0.117 0.000 0.784 278 G HN -0.190 7.977 8.290 0.139 0.207 0.507 279 Y N -0.135 120.193 120.300 0.047 0.000 2.346 279 Y HA 0.084 nan 4.550 nan 0.000 0.332 279 Y C -2.293 173.635 175.900 0.047 0.000 0.985 279 Y CA -1.325 56.800 58.100 0.042 0.000 1.112 279 Y CB 2.589 41.073 38.460 0.040 0.000 1.170 279 Y HN -0.796 7.608 8.280 0.248 0.025 0.447 280 D N 7.925 128.135 120.400 -0.318 0.000 2.412 280 D HA 0.002 nan 4.640 nan 0.000 0.224 280 D C -0.739 175.387 176.300 -0.290 0.000 1.093 280 D CA -0.836 53.056 54.000 -0.181 0.000 0.850 280 D CB 1.023 41.749 40.800 -0.124 0.000 1.046 280 D HN 0.113 8.166 8.370 -0.529 0.000 0.507 281 V N 8.435 128.325 119.914 -0.040 0.000 2.525 281 V HA 0.230 nan 4.120 nan 0.000 0.326 281 V C -0.942 175.168 176.094 0.027 0.000 1.477 281 V CA -2.738 59.589 62.300 0.045 0.000 1.579 281 V CB -0.380 31.589 31.823 0.243 0.000 1.489 281 V HN 0.301 8.534 8.190 0.072 0.000 0.541 282 G N 2.190 110.974 108.800 -0.027 0.000 2.287 282 G HA2 -0.227 nan 3.960 nan 0.000 0.235 282 G HA3 -0.227 nan 3.960 nan 0.000 0.235 282 G C 0.223 175.114 174.900 -0.015 0.000 1.258 282 G CA 0.953 46.044 45.100 -0.015 0.000 0.884 282 G HN -0.622 7.536 8.290 -0.086 0.081 0.518 283 T N 4.279 118.813 114.554 -0.032 0.000 12.383 283 T HA -0.700 nan 4.350 nan 0.000 0.419 283 T C 1.633 176.310 174.700 -0.039 0.000 1.441 283 T CA 4.345 66.404 62.100 -0.068 0.000 2.385 283 T CB -1.648 67.175 68.868 -0.076 0.000 2.852 283 T HN 0.510 8.732 8.240 -0.029 0.000 0.818 284 E N 3.629 123.820 120.200 -0.015 0.000 2.086 284 E HA -0.475 nan 4.350 nan 0.000 0.200 284 E C 1.826 178.434 176.600 0.014 0.000 1.012 284 E CA 3.151 59.551 56.400 -0.000 0.000 0.812 284 E CB -0.396 29.311 29.700 0.012 0.000 0.743 284 E HN 0.064 8.387 8.360 -0.013 0.028 0.453 285 G N -1.671 107.151 108.800 0.036 0.000 2.433 285 G HA2 -0.317 nan 3.960 nan 0.000 0.216 285 G HA3 -0.317 nan 3.960 nan 0.000 0.216 285 G C 1.234 176.177 174.900 0.072 0.000 1.186 285 G CA 1.953 47.094 45.100 0.068 0.000 0.779 285 G HN -0.462 7.848 8.290 0.032 -0.000 0.543 286 S N 3.034 118.773 115.700 0.065 0.000 2.387 286 S HA -0.377 nan 4.470 nan 0.000 0.230 286 S C 2.301 176.888 174.600 -0.020 0.000 1.035 286 S CA 3.487 61.741 58.200 0.090 0.000 1.014 286 S CB -0.162 63.081 63.200 0.072 0.000 0.836 286 S HN -0.642 7.644 8.310 0.050 0.054 0.466 287 I N 1.545 122.076 120.570 -0.065 0.000 2.252 287 I HA -0.522 nan 4.170 nan 0.000 0.245 287 I C 1.405 177.472 176.117 -0.084 0.000 1.102 287 I CA 4.045 65.277 61.300 -0.114 0.000 1.385 287 I CB -0.250 37.702 38.000 -0.081 0.000 1.064 287 I HN 0.524 8.593 8.210 -0.044 0.115 0.414 288 S N 0.885 116.575 115.700 -0.017 0.000 2.359 288 S HA -0.404 nan 4.470 nan 0.000 0.223 288 S C 1.946 176.568 174.600 0.037 0.000 1.039 288 S CA 4.270 62.479 58.200 0.015 0.000 1.042 288 S CB -0.501 62.725 63.200 0.044 0.000 0.915 288 S HN -0.355 7.883 8.310 -0.002 0.071 0.439 289 M N 0.942 120.595 119.600 0.089 0.000 2.149 289 M HA -0.510 nan 4.480 nan 0.000 0.261 289 M C 2.136 178.492 176.300 0.094 0.000 1.064 289 M CA 4.262 59.689 55.300 0.211 0.000 1.102 289 M CB -0.297 32.553 32.600 0.417 0.000 1.369 289 M HN -0.087 8.258 8.290 0.093 0.000 0.408 290 Q N -1.484 118.128 119.800 -0.312 0.000 2.084 290 Q HA -0.382 nan 4.340 nan 0.000 0.202 290 Q C 2.481 178.371 176.000 -0.183 0.000 0.978 290 Q CA 3.479 58.889 55.803 -0.655 0.000 0.844 290 Q CB -0.424 27.868 28.738 -0.744 0.000 0.898 290 Q HN 0.064 8.092 8.270 -0.275 0.077 0.426 291 E N 0.187 120.330 120.200 -0.094 0.000 2.023 291 E HA -0.418 nan 4.350 nan 0.000 0.196 291 E C 2.514 179.139 176.600 0.042 0.000 1.003 291 E CA 2.857 59.243 56.400 -0.024 0.000 0.809 291 E CB -0.412 29.279 29.700 -0.015 0.000 0.755 291 E HN 0.435 8.544 8.360 -0.111 0.184 0.449 292 G N -1.064 107.784 108.800 0.080 0.000 2.476 292 G HA2 -0.336 nan 3.960 nan 0.000 0.218 292 G HA3 -0.336 nan 3.960 nan 0.000 0.218 292 G C 0.946 175.936 174.900 0.150 0.000 1.164 292 G CA 2.088 47.255 45.100 0.112 0.000 0.768 292 G HN 0.245 8.576 8.290 0.069 0.000 0.560 293 F N 3.322 123.308 119.950 0.060 0.000 2.069 293 F HA -0.357 nan 4.527 nan 0.000 0.298 293 F C 1.341 177.139 175.800 -0.003 0.000 1.113 293 F CA 3.385 61.438 58.000 0.088 0.000 1.214 293 F CB 0.309 39.423 39.000 0.189 0.000 0.978 293 F HN -0.074 8.433 8.300 0.346 0.000 0.474 294 L N -1.724 119.642 121.223 0.240 0.000 1.976 294 L HA -0.596 nan 4.340 nan 0.000 0.209 294 L C 1.836 178.687 176.870 -0.032 0.000 1.071 294 L CA 3.190 58.072 54.840 0.069 0.000 0.746 294 L CB -0.680 41.395 42.059 0.025 0.000 0.890 294 L HN 0.162 8.546 8.230 0.256 0.000 0.432 295 A N -1.626 121.189 122.820 -0.008 0.000 1.929 295 A HA -0.534 nan 4.320 nan 0.000 0.221 295 A C 2.125 179.683 177.584 -0.043 0.000 1.211 295 A CA 3.534 55.561 52.037 -0.017 0.000 0.657 295 A CB -1.152 17.853 19.000 0.008 0.000 0.827 295 A HN 0.497 8.659 8.150 0.020 0.000 0.462 296 T N 1.303 115.823 114.554 -0.058 0.000 2.737 296 T HA -0.302 nan 4.350 nan 0.000 0.265 296 T C 1.887 176.520 174.700 -0.111 0.000 1.038 296 T CA 5.000 67.050 62.100 -0.082 0.000 1.144 296 T CB -0.308 68.507 68.868 -0.087 0.000 0.866 296 T HN -0.395 7.826 8.240 -0.042 -0.007 0.434 297 V N 2.418 122.237 119.914 -0.158 0.000 2.282 297 V HA -0.535 nan 4.120 nan 0.000 0.249 297 V C 1.921 177.969 176.094 -0.076 0.000 1.057 297 V CA 4.506 66.746 62.300 -0.101 0.000 1.032 297 V CB -1.115 30.440 31.823 -0.446 0.000 0.645 297 V HN -0.102 7.884 8.190 -0.240 0.060 0.447 298 R N -1.927 118.506 120.500 -0.111 0.000 2.096 298 R HA -0.482 nan 4.340 nan 0.000 0.240 298 R C 2.065 178.289 176.300 -0.126 0.000 1.139 298 R CA 3.795 59.832 56.100 -0.104 0.000 0.952 298 R CB -0.437 29.817 30.300 -0.077 0.000 0.854 298 R HN 0.479 8.572 8.270 -0.112 0.110 0.436 299 E N -0.459 119.660 120.200 -0.136 0.000 2.038 299 E HA -0.307 nan 4.350 nan 0.000 0.195 299 E C 2.475 178.793 176.600 -0.470 0.000 1.000 299 E CA 2.957 59.255 56.400 -0.171 0.000 0.803 299 E CB 0.039 29.673 29.700 -0.109 0.000 0.750 299 E HN -0.406 7.889 8.360 -0.108 0.000 0.448 300 C N -0.630 118.296 119.300 -0.623 0.000 2.403 300 C HA -0.232 nan 4.460 nan 0.000 0.282 300 C C 2.852 177.475 174.990 -0.612 0.000 1.297 300 C CA 3.170 61.569 59.018 -1.033 0.000 1.785 300 C CB -2.024 25.364 27.740 -0.585 0.000 1.963 300 C HN 0.329 8.332 8.230 -0.379 0.000 0.507 301 A N -0.272 122.400 122.820 -0.248 0.000 1.969 301 A HA -0.189 nan 4.320 nan 0.000 0.218 301 A C 1.617 179.205 177.584 0.007 0.000 1.169 301 A CA 3.037 55.031 52.037 -0.073 0.000 0.635 301 A CB -0.621 18.283 19.000 -0.161 0.000 0.810 301 A HN 0.319 8.226 8.150 -0.206 0.120 0.445 302 S N -1.664 114.011 115.700 -0.041 0.000 2.507 302 S HA -0.212 nan 4.470 nan 0.000 0.235 302 S C 0.161 174.913 174.600 0.253 0.000 0.988 302 S CA 1.332 59.590 58.200 0.097 0.000 0.944 302 S CB -0.082 63.173 63.200 0.091 0.000 0.762 302 S HN -0.394 7.723 8.310 -0.133 0.113 0.526 303 F N 3.361 123.283 119.950 -0.048 0.000 2.578 303 F HA -0.127 nan 4.527 nan 0.000 0.381 303 F C 0.384 176.155 175.800 -0.049 0.000 1.069 303 F CA -0.496 57.444 58.000 -0.100 0.000 1.231 303 F CB 0.038 38.842 39.000 -0.326 0.000 1.086 303 F HN -0.854 7.295 8.300 0.046 0.179 0.564 304 D N 5.405 125.887 120.400 0.136 0.000 2.367 304 D HA -0.026 nan 4.640 nan 0.000 0.255 304 D C 1.042 177.391 176.300 0.081 0.000 1.300 304 D CA -0.564 53.481 54.000 0.075 0.000 0.959 304 D CB -0.488 40.335 40.800 0.039 0.000 1.064 304 D HN 0.115 8.541 8.370 0.094 0.000 0.509 305 L N 4.950 126.210 121.223 0.061 0.000 2.129 305 L HA -0.477 nan 4.340 nan 0.000 0.212 305 L C 1.647 178.561 176.870 0.073 0.000 1.087 305 L CA 2.629 57.512 54.840 0.071 0.000 0.757 305 L CB -0.326 41.733 42.059 0.000 0.000 0.896 305 L HN -0.072 8.178 8.230 0.034 0.000 0.434 306 D N -1.208 119.212 120.400 0.033 0.000 2.097 306 D HA -0.243 nan 4.640 nan 0.000 0.197 306 D C 2.004 178.310 176.300 0.009 0.000 0.984 306 D CA 3.462 57.470 54.000 0.014 0.000 0.826 306 D CB -0.718 40.082 40.800 0.000 0.000 0.973 306 D HN -0.451 8.094 8.370 0.022 -0.162 0.460 307 A N 0.246 123.074 122.820 0.013 0.000 1.858 307 A HA -0.231 nan 4.320 nan 0.000 0.216 307 A C 1.958 179.523 177.584 -0.032 0.000 1.190 307 A CA 2.851 54.878 52.037 -0.017 0.000 0.617 307 A CB -0.820 18.170 19.000 -0.018 0.000 0.827 307 A HN -0.629 7.719 8.150 0.022 -0.184 0.443 308 F N -0.498 119.359 119.950 -0.155 0.000 2.091 308 F HA -0.497 nan 4.527 nan 0.000 0.299 308 F C 1.413 177.087 175.800 -0.209 0.000 1.103 308 F CA 3.731 61.607 58.000 -0.207 0.000 1.228 308 F CB 0.228 39.153 39.000 -0.125 0.000 0.984 308 F HN 0.179 8.578 8.300 0.165 0.000 0.477 309 E N -0.957 119.237 120.200 -0.010 0.000 2.097 309 E HA -0.529 nan 4.350 nan 0.000 0.196 309 E C 2.389 178.872 176.600 -0.194 0.000 1.000 309 E CA 3.792 60.138 56.400 -0.090 0.000 0.804 309 E CB -0.292 29.401 29.700 -0.013 0.000 0.740 309 E HN -0.054 8.372 8.360 0.109 0.000 0.454 310 R N -1.976 118.424 120.500 -0.167 0.000 2.081 310 R HA -0.360 nan 4.340 nan 0.000 0.235 310 R C 2.161 178.284 176.300 -0.296 0.000 1.131 310 R CA 3.426 59.422 56.100 -0.172 0.000 0.960 310 R CB -0.198 30.034 30.300 -0.112 0.000 0.856 310 R HN -0.427 7.700 8.270 -0.112 0.076 0.436 311 E N 0.499 120.438 120.200 -0.436 0.000 2.070 311 E HA -0.331 nan 4.350 nan 0.000 0.197 311 E C 2.428 178.359 176.600 -1.115 0.000 1.004 311 E CA 3.307 59.307 56.400 -0.666 0.000 0.805 311 E CB -0.297 28.923 29.700 -0.800 0.000 0.744 311 E HN -0.125 7.946 8.360 -0.369 0.067 0.451 312 L N -0.644 119.908 121.223 -1.119 0.000 1.990 312 L HA -0.351 nan 4.340 nan 0.000 0.213 312 L C 2.243 178.892 176.870 -0.370 0.000 1.072 312 L CA 3.459 57.739 54.840 -0.934 0.000 0.755 312 L CB -0.333 41.422 42.059 -0.507 0.000 0.889 312 L HN 0.254 7.890 8.230 -0.991 0.000 0.432 313 L N -2.986 118.097 121.223 -0.234 0.000 2.131 313 L HA -0.523 nan 4.340 nan 0.000 0.210 313 L C 2.074 178.937 176.870 -0.013 0.000 1.092 313 L CA 3.347 58.148 54.840 -0.065 0.000 0.759 313 L CB -0.848 41.176 42.059 -0.058 0.000 0.903 313 L HN 0.386 8.278 8.230 -0.282 0.168 0.435 314 S N 0.623 116.273 115.700 -0.084 0.000 2.359 314 S HA -0.338 nan 4.470 nan 0.000 0.224 314 S C 2.508 177.249 174.600 0.236 0.000 1.035 314 S CA 3.191 61.420 58.200 0.048 0.000 1.018 314 S CB -0.307 62.912 63.200 0.032 0.000 0.876 314 S HN 0.365 8.440 8.310 -0.220 0.103 0.448 315 W N 1.623 122.917 121.300 -0.010 0.000 2.335 315 W HA -0.255 nan 4.660 nan 0.000 0.311 315 W C 2.271 178.880 176.519 0.151 0.000 1.213 315 W CA 1.073 58.430 57.345 0.019 0.000 1.274 315 W CB -1.308 28.081 29.460 -0.118 0.000 1.148 315 W HN -0.193 7.982 8.180 -0.008 0.000 0.498 316 Q N -1.116 118.960 119.800 0.460 0.000 2.084 316 Q HA -0.437 nan 4.340 nan 0.000 0.202 316 Q C 2.049 178.170 176.000 0.201 0.000 0.978 316 Q CA 3.580 59.577 55.803 0.324 0.000 0.844 316 Q CB -0.244 28.623 28.738 0.215 0.000 0.898 316 Q HN -0.194 8.267 8.270 0.425 0.064 0.426 317 E N 0.090 120.384 120.200 0.157 0.000 2.038 317 E HA -0.413 nan 4.350 nan 0.000 0.195 317 E C 2.332 179.000 176.600 0.113 0.000 1.000 317 E CA 3.513 59.977 56.400 0.106 0.000 0.803 317 E CB -0.088 29.659 29.700 0.079 0.000 0.750 317 E HN 0.314 8.661 8.360 0.157 0.107 0.448 318 S N 0.338 116.121 115.700 0.140 0.000 2.387 318 S HA -0.327 nan 4.470 nan 0.000 0.230 318 S C 2.222 176.905 174.600 0.139 0.000 1.035 318 S CA 3.978 62.252 58.200 0.123 0.000 1.014 318 S CB -0.381 62.903 63.200 0.139 0.000 0.836 318 S HN 0.085 8.495 8.310 0.167 0.000 0.466 319 L N 1.273 122.610 121.223 0.189 0.000 1.976 319 L HA -0.343 nan 4.340 nan 0.000 0.209 319 L C 1.332 178.308 176.870 0.176 0.000 1.071 319 L CA 3.082 58.054 54.840 0.219 0.000 0.746 319 L CB -0.425 41.777 42.059 0.237 0.000 0.890 319 L HN -0.103 8.159 8.230 0.216 0.098 0.432 320 Q N -1.204 118.673 119.800 0.129 0.000 2.061 320 Q HA -0.349 nan 4.340 nan 0.000 0.204 320 Q C 2.194 178.229 176.000 0.059 0.000 0.984 320 Q CA 2.887 58.743 55.803 0.088 0.000 0.846 320 Q CB -0.206 28.573 28.738 0.068 0.000 0.902 320 Q HN -0.266 8.085 8.270 0.136 0.000 0.421 321 K N -1.725 118.701 120.400 0.044 0.000 1.985 321 K HA -0.242 nan 4.320 nan 0.000 0.210 321 K C 1.865 178.430 176.600 -0.059 0.000 1.047 321 K CA 2.492 58.782 56.287 0.004 0.000 0.932 321 K CB 0.523 33.029 32.500 0.010 0.000 0.716 321 K HN 0.287 8.466 8.250 0.063 0.108 0.439 322 C N -3.792 115.435 119.300 -0.123 0.000 2.432 322 C HA -0.122 nan 4.460 nan 0.000 0.282 322 C C -0.255 174.290 174.990 -0.742 0.000 1.388 322 C CA 1.352 60.126 59.018 -0.407 0.000 1.777 322 C CB -0.192 27.260 27.740 -0.480 0.000 1.882 322 C HN -0.365 7.837 8.230 -0.047 0.000 0.520 323 H N -3.926 115.162 119.070 0.031 0.000 3.038 323 H HA 0.096 nan 4.556 nan 0.000 0.362 323 H C -1.800 173.542 175.328 0.024 0.000 1.167 323 H CA -1.602 54.459 56.048 0.021 0.000 1.197 323 H CB 2.506 32.281 29.762 0.022 0.000 1.840 323 H HN -0.565 7.668 8.280 -0.021 0.034 0.540 324 N N 2.916 121.689 118.700 0.121 0.000 2.605 324 N HA -0.072 nan 4.740 nan 0.000 0.282 324 N C -1.210 174.350 175.510 0.083 0.000 1.206 324 N CA 0.841 53.937 53.050 0.076 0.000 1.074 324 N CB -0.164 38.351 38.487 0.046 0.000 1.434 324 N HN 0.355 8.803 8.380 0.113 0.000 0.506 325 L N 5.602 126.885 121.223 0.101 0.000 2.427 325 L HA 0.191 nan 4.340 nan 0.000 0.264 325 L C -1.948 174.966 176.870 0.073 0.000 0.989 325 L CA -0.938 53.953 54.840 0.085 0.000 0.865 325 L CB 2.073 44.195 42.059 0.105 0.000 1.209 325 L HN 0.149 8.433 8.230 0.113 0.014 0.430 326 S N 4.232 119.958 115.700 0.043 0.000 2.480 326 S HA 0.136 nan 4.470 nan 0.000 0.286 326 S C -0.757 173.844 174.600 0.002 0.000 1.180 326 S CA -1.068 57.148 58.200 0.026 0.000 1.075 326 S CB 1.350 64.559 63.200 0.015 0.000 0.996 326 S HN 0.144 8.474 8.310 0.034 0.000 0.487 327 I N 4.000 124.555 120.570 -0.025 0.000 2.783 327 I HA 0.197 nan 4.170 nan 0.000 0.312 327 I C -0.775 175.289 176.117 -0.088 0.000 0.988 327 I CA -2.307 58.940 61.300 -0.088 0.000 1.182 327 I CB 1.770 39.638 38.000 -0.219 0.000 1.368 327 I HN 0.107 8.309 8.210 -0.013 0.000 0.511 328 S N 4.625 120.266 115.700 -0.098 0.000 2.552 328 S HA 0.006 nan 4.470 nan 0.000 0.289 328 S C 0.413 174.973 174.600 -0.066 0.000 1.304 328 S CA -1.568 56.590 58.200 -0.070 0.000 1.063 328 S CB 0.821 63.981 63.200 -0.066 0.000 0.848 328 S HN 0.281 8.524 8.310 -0.112 0.000 0.499 329 P HA -0.048 nan 4.420 nan 0.000 0.230 329 P C -0.299 177.000 177.300 -0.001 0.000 1.158 329 P CA 1.703 64.792 63.100 -0.018 0.000 0.769 329 P CB 0.152 31.848 31.700 -0.007 0.000 0.807 330 Q N -3.138 116.663 119.800 0.001 0.000 2.408 330 Q HA 0.033 nan 4.340 nan 0.000 0.205 330 Q C 1.333 177.379 176.000 0.076 0.000 0.919 330 Q CA 0.593 56.419 55.803 0.038 0.000 0.932 330 Q CB 0.334 29.086 28.738 0.023 0.000 1.058 330 Q HN -0.409 7.794 8.270 -0.016 0.058 0.517 331 A N 1.684 124.516 122.820 0.020 0.000 1.842 331 A HA -0.344 nan 4.320 nan 0.000 0.217 331 A C 1.455 179.110 177.584 0.118 0.000 1.206 331 A CA 3.309 55.370 52.037 0.040 0.000 0.630 331 A CB -0.998 17.912 19.000 -0.150 0.000 0.839 331 A HN -0.243 7.721 8.150 -0.029 0.168 0.447 332 I N -2.950 117.644 120.570 0.040 0.000 2.118 332 I HA -0.414 nan 4.170 nan 0.000 0.241 332 I C -0.971 175.210 176.117 0.107 0.000 1.070 332 I CA 5.249 66.600 61.300 0.085 0.000 1.327 332 I CB -2.385 35.644 38.000 0.047 0.000 1.034 332 I HN 0.262 8.453 8.210 -0.032 0.000 0.405 333 P HA -0.229 nan 4.420 nan 0.000 0.218 333 P C 1.595 178.983 177.300 0.148 0.000 1.148 333 P CA 2.777 65.939 63.100 0.102 0.000 0.822 333 P CB -0.567 31.189 31.700 0.093 0.000 0.784 334 F N 0.505 120.491 119.950 0.059 0.000 2.060 334 F HA -0.340 nan 4.527 nan 0.000 0.295 334 F C 1.330 177.185 175.800 0.092 0.000 1.120 334 F CA 3.072 61.122 58.000 0.082 0.000 1.205 334 F CB 0.251 39.306 39.000 0.091 0.000 0.986 334 F HN -0.269 8.216 8.300 0.316 0.004 0.470 335 I N -1.016 119.492 120.570 -0.103 0.000 2.315 335 I HA -0.483 nan 4.170 nan 0.000 0.251 335 I C 1.113 177.126 176.117 -0.173 0.000 1.125 335 I CA 3.416 64.600 61.300 -0.194 0.000 1.392 335 I CB -0.392 37.689 38.000 0.135 0.000 1.065 335 I HN -0.018 8.326 8.210 0.223 0.000 0.424 336 L N 0.069 121.257 121.223 -0.058 0.000 2.072 336 L HA -0.296 nan 4.340 nan 0.000 0.205 336 L C 1.645 178.450 176.870 -0.109 0.000 1.079 336 L CA 3.340 58.160 54.840 -0.034 0.000 0.752 336 L CB -0.797 41.283 42.059 0.034 0.000 0.906 336 L HN 0.143 8.366 8.230 0.009 0.012 0.436 337 R N -0.131 120.302 120.500 -0.112 0.000 2.094 337 R HA -0.448 nan 4.340 nan 0.000 0.239 337 R C 2.441 178.646 176.300 -0.159 0.000 1.137 337 R CA 3.473 59.522 56.100 -0.086 0.000 0.943 337 R CB -0.229 30.069 30.300 -0.002 0.000 0.850 337 R HN 0.013 8.047 8.270 -0.081 0.188 0.433 338 M N -1.261 118.138 119.600 -0.335 0.000 2.082 338 M HA -0.317 nan 4.480 nan 0.000 0.258 338 M C 2.584 178.631 176.300 -0.423 0.000 1.071 338 M CA 2.632 57.717 55.300 -0.359 0.000 1.103 338 M CB -1.052 31.224 32.600 -0.539 0.000 1.307 338 M HN -0.069 7.923 8.290 -0.496 0.000 0.409 339 L N -1.868 119.062 121.223 -0.489 0.000 2.137 339 L HA -0.397 nan 4.340 nan 0.000 0.213 339 L C 1.623 178.348 176.870 -0.242 0.000 1.085 339 L CA 2.585 57.120 54.840 -0.509 0.000 0.760 339 L CB -0.763 41.086 42.059 -0.350 0.000 0.893 339 L HN -0.083 7.893 8.230 -0.424 0.000 0.434 340 R N -2.296 118.123 120.500 -0.134 0.000 2.090 340 R HA -0.229 nan 4.340 nan 0.000 0.228 340 R C 3.099 179.439 176.300 0.066 0.000 1.110 340 R CA 2.842 58.919 56.100 -0.038 0.000 0.973 340 R CB 0.140 30.412 30.300 -0.048 0.000 0.869 340 R HN -0.343 7.714 8.270 -0.158 0.119 0.440 341 I N 0.031 120.644 120.570 0.071 0.000 2.361 341 I HA -0.403 nan 4.170 nan 0.000 0.251 341 I C 0.886 177.179 176.117 0.293 0.000 1.133 341 I CA 3.174 64.570 61.300 0.160 0.000 1.413 341 I CB 0.111 38.204 38.000 0.155 0.000 1.073 341 I HN -0.383 7.738 8.210 -0.004 0.087 0.424 342 F N -3.936 115.994 119.950 -0.033 0.000 2.754 342 F HA -0.110 nan 4.527 nan 0.000 0.303 342 F C -0.024 175.756 175.800 -0.032 0.000 1.196 342 F CA -0.138 57.827 58.000 -0.058 0.000 1.416 342 F CB -1.053 37.871 39.000 -0.127 0.000 1.092 342 F HN -0.758 7.644 8.300 0.347 0.107 0.541 343 H N 0.000 119.126 119.070 0.093 0.000 2.539 343 H HA 0.000 nan 4.556 nan 0.000 0.296 343 H CA 0.000 56.065 56.048 0.028 0.000 1.023 343 H CB 0.000 29.766 29.762 0.007 0.000 1.292 343 H HN 0.000 8.218 8.280 0.264 0.220 0.496