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 2fqo_1_A DATA FIRST_RESID 4 DATA SEQUENCE VESFELDHNA VVAPYVRHCG VHKVGTDGVV NKFDIRFCQP NKQAMKPDTI DATA SEQUENCE HTLEHLLAFT IRSHAEKYDH FDIIDISPMG CQTGYYLVVS GEPTSAEIVD DATA SEQUENCE LLEDTMKEAV EITEIPAANE KQCGQAKLHD LEGAKRLMRF WLSQDKEELL DATA SEQUENCE KVFG 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 175.980 176.094 -0.190 0.000 1.182 4 V CA 0.000 62.097 62.300 -0.339 0.000 1.235 4 V CB 0.000 31.756 31.823 -0.111 0.000 1.184 5 E N 0.930 121.064 120.200 -0.109 0.000 2.070 5 E HA -0.250 4.103 4.350 0.005 0.000 0.197 5 E C 1.993 178.636 176.600 0.072 0.000 1.004 5 E CA 2.125 58.521 56.400 -0.007 0.000 0.805 5 E CB -0.169 29.532 29.700 0.001 0.000 0.744 5 E HN 0.638 nan 8.360 nan 0.000 0.451 6 S N -0.593 115.149 115.700 0.069 0.000 2.383 6 S HA -0.133 4.340 4.470 0.005 0.000 0.229 6 S C 1.760 176.628 174.600 0.448 0.000 1.030 6 S CA 1.059 59.414 58.200 0.259 0.000 1.002 6 S CB -0.372 63.012 63.200 0.306 0.000 0.829 6 S HN 0.252 nan 8.310 nan 0.000 0.467 7 F N 1.705 121.757 119.950 0.169 0.000 2.333 7 F HA 0.102 4.630 4.527 0.001 0.000 0.300 7 F C 2.305 178.191 175.800 0.143 0.000 1.083 7 F CA 0.509 58.590 58.000 0.136 0.000 1.395 7 F CB -0.734 38.312 39.000 0.077 0.000 1.056 7 F HN 0.278 nan 8.300 nan 0.000 0.529 8 E N 0.057 120.443 120.200 0.310 0.000 2.479 8 E HA 0.029 4.382 4.350 0.005 0.000 0.193 8 E C 0.575 177.292 176.600 0.195 0.000 1.049 8 E CA -0.068 56.456 56.400 0.207 0.000 0.870 8 E CB -0.186 29.595 29.700 0.134 0.000 0.944 8 E HN 0.210 nan 8.360 nan 0.000 0.492 9 L N 2.350 123.716 121.223 0.238 0.000 2.367 9 L HA 0.138 4.480 4.340 0.005 0.000 0.275 9 L C 0.027 177.030 176.870 0.221 0.000 1.129 9 L CA -0.129 54.805 54.840 0.157 0.000 0.839 9 L CB 0.820 42.877 42.059 -0.002 0.000 1.133 9 L HN -0.268 nan 8.230 nan 0.000 0.453 10 D N 2.863 123.380 120.400 0.196 0.000 2.416 10 D HA 0.029 4.672 4.640 0.005 0.000 0.240 10 D C 0.780 177.195 176.300 0.192 0.000 1.250 10 D CA 0.113 54.246 54.000 0.221 0.000 0.967 10 D CB 0.362 41.282 40.800 0.200 0.000 1.059 10 D HN 0.633 nan 8.370 nan 0.000 0.512 11 H N 1.882 121.024 119.070 0.121 0.000 2.518 11 H HA -0.010 4.548 4.556 0.004 0.000 0.289 11 H C 1.372 176.758 175.328 0.097 0.000 1.051 11 H CA 0.739 56.851 56.048 0.107 0.000 1.280 11 H CB 0.310 30.130 29.762 0.096 0.000 1.380 11 H HN 0.378 nan 8.280 nan 0.000 0.566 12 N N -0.168 118.654 118.700 0.204 0.000 2.409 12 N HA 0.026 4.769 4.740 0.005 0.000 0.179 12 N C 1.581 177.172 175.510 0.134 0.000 1.032 12 N CA 0.893 54.028 53.050 0.143 0.000 0.898 12 N CB 0.216 38.770 38.487 0.112 0.000 0.971 12 N HN 0.390 nan 8.380 nan 0.000 0.441 13 A N 0.694 123.615 122.820 0.169 0.000 2.169 13 A HA 0.129 4.452 4.320 0.005 0.000 0.210 13 A C 1.172 178.894 177.584 0.230 0.000 1.168 13 A CA -0.113 52.061 52.037 0.228 0.000 0.813 13 A CB -0.171 19.012 19.000 0.305 0.000 0.861 13 A HN 0.079 nan 8.150 nan 0.000 0.481 14 V N -2.224 117.707 119.914 0.028 0.000 3.185 14 V HA 0.559 4.682 4.120 0.005 0.000 0.305 14 V C -0.170 175.904 176.094 -0.034 0.000 1.090 14 V CA -0.497 61.654 62.300 -0.250 0.000 1.107 14 V CB 1.230 32.858 31.823 -0.325 0.000 1.061 14 V HN 0.079 nan 8.190 nan 0.000 0.480 15 V N 3.063 122.952 119.914 -0.043 0.000 2.445 15 V HA 0.718 4.841 4.120 0.005 0.000 0.283 15 V C 0.506 176.706 176.094 0.176 0.000 1.014 15 V CA 0.100 62.439 62.300 0.066 0.000 0.852 15 V CB 0.649 32.489 31.823 0.028 0.000 1.021 15 V HN 1.406 nan 8.190 nan 0.000 0.435 16 A N 6.878 129.815 122.820 0.196 0.000 2.287 16 A HA 0.880 5.203 4.320 0.005 0.000 0.273 16 A C -2.479 175.111 177.584 0.010 0.000 1.091 16 A CA -1.275 50.830 52.037 0.112 0.000 0.817 16 A CB 0.228 19.258 19.000 0.050 0.000 1.069 16 A HN 0.614 nan 8.150 nan 0.000 0.492 17 P HA 0.529 nan 4.420 nan 0.000 0.277 17 P C -1.235 175.869 177.300 -0.326 0.000 1.240 17 P CA 0.276 63.184 63.100 -0.320 0.000 0.798 17 P CB 0.506 31.811 31.700 -0.658 0.000 0.979 18 Y N -1.455 118.710 120.300 -0.225 0.000 2.689 18 Y HA 0.692 5.245 4.550 0.005 0.000 0.333 18 Y C -1.983 173.946 175.900 0.048 0.000 1.208 18 Y CA -1.544 56.453 58.100 -0.172 0.000 1.055 18 Y CB 0.373 38.745 38.460 -0.146 0.000 1.304 18 Y HN 0.053 nan 8.280 nan 0.000 0.455 19 V N 2.903 123.053 119.914 0.392 0.000 2.407 19 V HA 0.583 4.706 4.120 0.005 0.000 0.291 19 V C -0.610 175.736 176.094 0.420 0.000 1.018 19 V CA -0.672 61.861 62.300 0.389 0.000 0.842 19 V CB 1.369 33.351 31.823 0.265 0.000 0.996 19 V HN 0.795 nan 8.190 nan 0.000 0.426 20 R N 2.923 123.703 120.500 0.468 0.000 2.437 20 R HA 0.417 4.760 4.340 0.005 0.000 0.310 20 R C -0.406 176.071 176.300 0.296 0.000 0.955 20 R CA -0.658 55.622 56.100 0.300 0.000 0.851 20 R CB 0.990 31.407 30.300 0.195 0.000 1.161 20 R HN 0.909 nan 8.270 nan 0.000 0.446 21 H N 5.180 124.283 119.070 0.055 0.000 3.109 21 H HA 0.080 4.640 4.556 0.006 0.000 0.266 21 H C 1.061 176.259 175.328 -0.217 0.000 1.334 21 H CA -0.730 55.133 56.048 -0.308 0.000 1.456 21 H CB 0.382 30.003 29.762 -0.235 0.000 1.587 21 H HN 0.838 nan 8.280 nan 0.000 0.500 22 C N 2.109 121.400 119.300 -0.014 0.000 2.533 22 C HA 0.498 4.961 4.460 0.005 0.000 0.272 22 C C 1.176 176.122 174.990 -0.074 0.000 1.371 22 C CA 0.188 59.204 59.018 -0.003 0.000 1.758 22 C CB -0.672 27.152 27.740 0.140 0.000 1.972 22 C HN 0.738 nan 8.230 nan 0.000 0.522 23 G N -0.729 108.007 108.800 -0.108 0.000 2.698 23 G HA2 0.547 4.510 3.960 0.005 0.000 0.293 23 G HA3 0.547 4.510 3.960 0.005 0.000 0.293 23 G C -1.934 172.873 174.900 -0.154 0.000 1.437 23 G CA 0.080 45.092 45.100 -0.148 0.000 0.852 23 G HN 0.654 nan 8.290 nan 0.000 0.499 24 V N 1.131 120.865 119.914 -0.301 0.000 2.808 24 V HA 0.774 4.897 4.120 0.005 0.000 0.308 24 V C -1.436 174.409 176.094 -0.416 0.000 1.099 24 V CA -0.770 61.419 62.300 -0.185 0.000 0.920 24 V CB 2.030 33.771 31.823 -0.136 0.000 1.014 24 V HN 0.895 nan 8.190 nan 0.000 0.425 25 H N 3.745 122.809 119.070 -0.010 0.000 2.771 25 H HA 0.417 4.976 4.556 0.005 0.000 0.361 25 H C -0.929 174.401 175.328 0.003 0.000 1.108 25 H CA -0.937 55.105 56.048 -0.010 0.000 1.201 25 H CB 2.312 32.066 29.762 -0.014 0.000 1.681 25 H HN 0.598 nan 8.280 nan 0.000 0.534 26 K N 1.872 122.331 120.400 0.097 0.000 2.322 26 K HA 0.322 4.645 4.320 0.005 0.000 0.283 26 K C -1.157 175.485 176.600 0.069 0.000 1.042 26 K CA -0.240 56.086 56.287 0.064 0.000 0.958 26 K CB 0.441 32.963 32.500 0.037 0.000 0.984 26 K HN 0.316 nan 8.250 nan 0.000 0.473 27 V N 4.355 124.303 119.914 0.057 0.000 2.569 27 V HA 0.668 4.791 4.120 0.005 0.000 0.301 27 V C 0.417 176.533 176.094 0.037 0.000 1.044 27 V CA -0.230 62.098 62.300 0.045 0.000 0.874 27 V CB 0.707 32.558 31.823 0.047 0.000 1.002 27 V HN 1.068 nan 8.190 nan 0.000 0.424 28 G N 4.501 113.318 108.800 0.028 0.000 2.645 28 G HA2 -0.235 3.728 3.960 0.005 0.000 0.246 28 G HA3 -0.235 3.728 3.960 0.005 0.000 0.246 28 G C 0.841 175.756 174.900 0.025 0.000 1.322 28 G CA 0.685 45.799 45.100 0.025 0.000 0.898 28 G HN 1.510 nan 8.290 nan 0.000 0.573 29 T N -3.392 111.175 114.554 0.023 0.000 3.051 29 T HA 0.248 4.601 4.350 0.005 0.000 0.255 29 T C 1.235 175.950 174.700 0.025 0.000 1.085 29 T CA 1.821 63.933 62.100 0.021 0.000 1.109 29 T CB 0.095 68.974 68.868 0.018 0.000 0.921 29 T HN 1.116 nan 8.240 nan 0.000 0.488 30 D N 0.148 120.566 120.400 0.029 0.000 2.556 30 D HA 0.315 4.958 4.640 0.005 0.000 0.237 30 D C 0.698 177.024 176.300 0.043 0.000 1.296 30 D CA -0.469 53.551 54.000 0.034 0.000 0.807 30 D CB -0.162 40.657 40.800 0.032 0.000 1.084 30 D HN 0.488 nan 8.370 nan 0.000 0.510 31 G N -0.112 108.715 108.800 0.045 0.000 2.537 31 G HA2 0.692 4.655 3.960 0.005 0.000 0.323 31 G HA3 0.692 4.655 3.960 0.005 0.000 0.323 31 G C -0.619 174.319 174.900 0.063 0.000 1.207 31 G CA -0.671 44.462 45.100 0.056 0.000 0.976 31 G HN 0.509 nan 8.290 nan 0.000 0.487 32 V N -2.759 117.201 119.914 0.077 0.000 3.087 32 V HA 0.800 4.923 4.120 0.005 0.000 0.306 32 V C -1.007 175.150 176.094 0.105 0.000 1.187 32 V CA -0.999 61.354 62.300 0.088 0.000 0.999 32 V CB 1.443 33.317 31.823 0.085 0.000 1.049 32 V HN 0.649 nan 8.190 nan 0.000 0.431 33 V N 3.098 123.087 119.914 0.126 0.000 2.495 33 V HA 0.590 4.713 4.120 0.005 0.000 0.298 33 V C -0.403 175.794 176.094 0.171 0.000 1.031 33 V CA -0.437 61.943 62.300 0.134 0.000 0.871 33 V CB 1.721 33.606 31.823 0.104 0.000 0.988 33 V HN 1.001 nan 8.190 nan 0.000 0.432 34 N N 3.687 122.483 118.700 0.160 0.000 2.314 34 N HA 0.550 5.293 4.740 0.005 0.000 0.304 34 N C -1.039 174.539 175.510 0.114 0.000 1.073 34 N CA -0.692 52.444 53.050 0.143 0.000 0.822 34 N CB 2.771 41.345 38.487 0.145 0.000 1.280 34 N HN 0.573 nan 8.380 nan 0.000 0.489 35 K N 1.299 121.706 120.400 0.011 0.000 2.259 35 K HA 0.542 4.865 4.320 0.005 0.000 0.252 35 K C -1.186 175.335 176.600 -0.131 0.000 0.936 35 K CA -0.501 55.833 56.287 0.079 0.000 0.810 35 K CB 1.719 34.295 32.500 0.127 0.000 1.143 35 K HN 0.313 nan 8.250 nan 0.000 0.427 36 F N 0.644 120.719 119.950 0.209 0.000 2.540 36 F HA 0.162 4.693 4.527 0.007 0.000 0.317 36 F C -0.079 175.848 175.800 0.212 0.000 1.104 36 F CA -1.042 57.066 58.000 0.179 0.000 0.913 36 F CB 1.631 40.656 39.000 0.042 0.000 1.170 36 F HN 0.431 nan 8.300 nan 0.000 0.450 37 D N 3.686 124.279 120.400 0.321 0.000 2.380 37 D HA 0.227 4.870 4.640 0.005 0.000 0.230 37 D C -0.669 175.707 176.300 0.127 0.000 1.154 37 D CA -0.216 53.845 54.000 0.103 0.000 0.859 37 D CB 0.472 41.364 40.800 0.154 0.000 1.045 37 D HN 0.225 nan 8.370 nan 0.000 0.495 38 I N 4.095 124.702 120.570 0.061 0.000 2.276 38 I HA 0.205 4.378 4.170 0.005 0.000 0.290 38 I C 0.567 176.727 176.117 0.072 0.000 1.109 38 I CA -0.619 60.735 61.300 0.091 0.000 1.229 38 I CB -0.042 38.008 38.000 0.084 0.000 1.452 38 I HN 0.219 nan 8.210 nan 0.000 0.497 39 R N 4.215 124.607 120.500 -0.180 0.000 2.196 39 R HA 0.361 4.704 4.340 0.005 0.000 0.340 39 R C 0.135 176.451 176.300 0.027 0.000 1.043 39 R CA -0.047 55.886 56.100 -0.278 0.000 0.883 39 R CB 0.394 30.033 30.300 -1.101 0.000 1.078 39 R HN 0.279 nan 8.270 nan 0.000 0.462 40 F N 1.195 121.228 119.950 0.138 0.000 2.188 40 F HA 0.169 4.699 4.527 0.004 0.000 0.289 40 F C 0.779 176.756 175.800 0.295 0.000 1.082 40 F CA 0.469 58.681 58.000 0.353 0.000 1.282 40 F CB 0.193 39.408 39.000 0.357 0.000 1.060 40 F HN 0.329 nan 8.300 nan 0.000 0.493 41 C N 0.300 119.807 119.300 0.344 0.000 2.365 41 C HA 0.504 4.967 4.460 0.005 0.000 0.349 41 C C 0.218 175.289 174.990 0.135 0.000 1.191 41 C CA -1.013 58.129 59.018 0.206 0.000 2.114 41 C CB 0.841 28.649 27.740 0.115 0.000 2.367 41 C HN 0.187 nan 8.230 nan 0.000 0.530 42 Q N 2.545 122.421 119.800 0.127 0.000 2.281 42 Q HA 0.235 4.578 4.340 0.005 0.000 0.267 42 Q C -2.407 173.657 176.000 0.107 0.000 1.053 42 Q CA -1.123 54.750 55.803 0.117 0.000 0.905 42 Q CB 0.247 29.049 28.738 0.107 0.000 1.195 42 Q HN 0.402 nan 8.270 nan 0.000 0.398 43 P HA -0.145 nan 4.420 nan 0.000 0.260 43 P C -0.701 176.661 177.300 0.104 0.000 1.172 43 P CA 0.705 63.896 63.100 0.152 0.000 0.760 43 P CB 0.313 32.171 31.700 0.263 0.000 0.773 44 N N 1.524 120.265 118.700 0.068 0.000 2.753 44 N HA -0.192 4.551 4.740 0.005 0.000 0.251 44 N C 0.620 176.152 175.510 0.037 0.000 1.097 44 N CA 1.027 54.101 53.050 0.040 0.000 0.786 44 N CB -0.597 37.911 38.487 0.036 0.000 1.137 44 N HN 0.509 nan 8.380 nan 0.000 0.566 45 K N 0.140 120.566 120.400 0.043 0.000 2.412 45 K HA 0.231 4.554 4.320 0.005 0.000 0.201 45 K C 0.577 177.190 176.600 0.022 0.000 1.275 45 K CA 0.876 57.184 56.287 0.035 0.000 0.910 45 K CB 0.513 33.042 32.500 0.048 0.000 1.346 45 K HN 0.208 nan 8.250 nan 0.000 0.490 46 Q N -0.992 118.822 119.800 0.024 0.000 2.456 46 Q HA 0.741 5.084 4.340 0.005 0.000 0.283 46 Q C -1.624 174.379 176.000 0.004 0.000 1.084 46 Q CA -0.631 55.173 55.803 0.001 0.000 0.801 46 Q CB 2.848 31.575 28.738 -0.017 0.000 1.434 46 Q HN 0.227 nan 8.270 nan 0.000 0.419 47 A N 1.030 123.840 122.820 -0.016 0.000 2.606 47 A HA 0.795 5.118 4.320 0.005 0.000 0.293 47 A C -1.386 176.173 177.584 -0.040 0.000 1.082 47 A CA -0.737 51.288 52.037 -0.020 0.000 0.685 47 A CB 1.343 20.331 19.000 -0.021 0.000 1.284 47 A HN 0.663 nan 8.150 nan 0.000 0.408 48 M N 1.338 120.906 119.600 -0.052 0.000 2.342 48 M HA 0.334 4.817 4.480 0.005 0.000 0.332 48 M C 0.203 176.468 176.300 -0.059 0.000 1.166 48 M CA -0.150 55.112 55.300 -0.065 0.000 1.086 48 M CB 1.228 33.772 32.600 -0.093 0.000 1.541 48 M HN 0.629 nan 8.290 nan 0.000 0.462 49 K N 1.802 122.172 120.400 -0.050 0.000 2.202 49 K HA 0.180 4.503 4.320 0.005 0.000 0.264 49 K C -1.850 174.724 176.600 -0.044 0.000 1.010 49 K CA -1.498 54.764 56.287 -0.042 0.000 0.940 49 K CB 0.611 33.091 32.500 -0.033 0.000 0.983 49 K HN 0.258 nan 8.250 nan 0.000 0.475 50 P HA -0.238 nan 4.420 nan 0.000 0.216 50 P C 0.455 177.738 177.300 -0.029 0.000 1.153 50 P CA 1.503 64.574 63.100 -0.049 0.000 0.858 50 P CB 0.143 31.809 31.700 -0.057 0.000 0.789 51 D N -2.088 118.296 120.400 -0.026 0.000 2.183 51 D HA -0.106 4.537 4.640 0.005 0.000 0.203 51 D C 1.573 177.872 176.300 -0.002 0.000 0.969 51 D CA 1.463 55.449 54.000 -0.023 0.000 0.842 51 D CB -1.669 39.114 40.800 -0.027 0.000 0.957 51 D HN 0.086 nan 8.370 nan 0.000 0.484 52 T N 0.762 115.314 114.554 -0.004 0.000 2.737 52 T HA 0.015 4.368 4.350 0.005 0.000 0.265 52 T C 2.113 176.828 174.700 0.024 0.000 1.038 52 T CA 0.836 62.937 62.100 0.001 0.000 1.144 52 T CB -0.278 68.578 68.868 -0.020 0.000 0.866 52 T HN 0.169 nan 8.240 nan 0.000 0.434 53 I N 0.244 120.824 120.570 0.017 0.000 2.208 53 I HA -0.244 3.929 4.170 0.005 0.000 0.245 53 I C 2.458 178.680 176.117 0.175 0.000 1.097 53 I CA 1.608 62.940 61.300 0.054 0.000 1.363 53 I CB -0.457 37.511 38.000 -0.053 0.000 1.051 53 I HN 0.438 nan 8.210 nan 0.000 0.413 54 H N 0.415 119.475 119.070 -0.017 0.000 2.321 54 H HA -0.161 4.398 4.556 0.005 0.000 0.300 54 H C 2.299 177.647 175.328 0.032 0.000 1.087 54 H CA 1.800 57.824 56.048 -0.040 0.000 1.319 54 H CB 0.264 29.866 29.762 -0.268 0.000 1.379 54 H HN 0.215 nan 8.280 nan 0.000 0.501 55 T N 1.548 116.131 114.554 0.049 0.000 2.746 55 T HA -0.142 4.211 4.350 0.005 0.000 0.267 55 T C 1.985 176.721 174.700 0.060 0.000 1.039 55 T CA 1.021 63.153 62.100 0.053 0.000 1.142 55 T CB -0.335 68.574 68.868 0.070 0.000 0.866 55 T HN 0.142 nan 8.240 nan 0.000 0.444 56 L N 1.603 122.863 121.223 0.063 0.000 2.131 56 L HA -0.007 4.336 4.340 0.005 0.000 0.210 56 L C 2.367 179.219 176.870 -0.029 0.000 1.092 56 L CA 1.757 56.593 54.840 -0.006 0.000 0.759 56 L CB -0.774 41.257 42.059 -0.048 0.000 0.903 56 L HN 0.317 nan 8.230 nan 0.000 0.435 57 E N -1.413 118.872 120.200 0.143 0.000 2.031 57 E HA -0.261 4.092 4.350 0.005 0.000 0.193 57 E C 2.113 178.834 176.600 0.202 0.000 0.994 57 E CA 1.449 57.967 56.400 0.196 0.000 0.800 57 E CB -0.322 29.621 29.700 0.404 0.000 0.752 57 E HN 0.698 nan 8.360 nan 0.000 0.447 58 H N 0.321 119.442 119.070 0.086 0.000 2.319 58 H HA -0.124 4.434 4.556 0.005 0.000 0.299 58 H C 2.499 177.857 175.328 0.050 0.000 1.092 58 H CA 1.411 57.489 56.048 0.051 0.000 1.302 58 H CB 0.017 29.763 29.762 -0.027 0.000 1.373 58 H HN 0.223 nan 8.280 nan 0.000 0.497 59 L N 0.512 121.830 121.223 0.158 0.000 2.042 59 L HA -0.226 4.117 4.340 0.005 0.000 0.210 59 L C 2.627 179.561 176.870 0.107 0.000 1.076 59 L CA 0.892 55.807 54.840 0.124 0.000 0.749 59 L CB -0.391 41.701 42.059 0.056 0.000 0.893 59 L HN 0.245 nan 8.230 nan 0.000 0.432 60 L N -0.580 120.645 121.223 0.003 0.000 2.027 60 L HA -0.182 4.161 4.340 0.005 0.000 0.206 60 L C 2.892 179.765 176.870 0.004 0.000 1.074 60 L CA 1.212 56.017 54.840 -0.058 0.000 0.745 60 L CB -0.732 41.191 42.059 -0.226 0.000 0.898 60 L HN 0.239 nan 8.230 nan 0.000 0.433 61 A N -0.345 122.497 122.820 0.037 0.000 1.933 61 A HA -0.267 4.056 4.320 0.005 0.000 0.218 61 A C 2.152 179.793 177.584 0.094 0.000 1.175 61 A CA 1.533 53.603 52.037 0.054 0.000 0.628 61 A CB -0.771 18.260 19.000 0.052 0.000 0.814 61 A HN 0.401 nan 8.150 nan 0.000 0.444 62 F N 1.651 121.588 119.950 -0.022 0.000 2.146 62 F HA -0.124 4.405 4.527 0.005 0.000 0.298 62 F C 2.623 178.423 175.800 -0.001 0.000 1.096 62 F CA 2.286 60.276 58.000 -0.017 0.000 1.275 62 F CB -0.405 38.587 39.000 -0.014 0.000 1.008 62 F HN 0.326 nan 8.300 nan 0.000 0.480 63 T N -1.865 112.680 114.554 -0.015 0.000 3.044 63 T HA -0.005 4.348 4.350 0.005 0.000 0.255 63 T C 2.198 176.918 174.700 0.032 0.000 1.073 63 T CA 0.874 62.936 62.100 -0.063 0.000 1.125 63 T CB -0.886 68.036 68.868 0.090 0.000 0.908 63 T HN 0.408 nan 8.240 nan 0.000 0.480 64 I N 1.297 121.887 120.570 0.034 0.000 2.361 64 I HA -0.190 3.983 4.170 0.005 0.000 0.251 64 I C 2.667 178.808 176.117 0.040 0.000 1.133 64 I CA 0.988 62.326 61.300 0.064 0.000 1.413 64 I CB -0.055 37.956 38.000 0.018 0.000 1.073 64 I HN 0.196 nan 8.210 nan 0.000 0.424 65 R N 0.615 121.091 120.500 -0.040 0.000 2.103 65 R HA -0.229 4.114 4.340 0.005 0.000 0.234 65 R C 2.505 178.741 176.300 -0.108 0.000 1.132 65 R CA 2.264 58.319 56.100 -0.076 0.000 0.925 65 R CB -1.028 29.199 30.300 -0.122 0.000 0.842 65 R HN 0.518 nan 8.270 nan 0.000 0.430 66 S N 0.615 116.196 115.700 -0.197 0.000 2.383 66 S HA -0.183 4.290 4.470 0.005 0.000 0.229 66 S C 1.852 176.284 174.600 -0.280 0.000 1.030 66 S CA 1.169 59.202 58.200 -0.278 0.000 1.002 66 S CB -0.583 62.373 63.200 -0.407 0.000 0.829 66 S HN 0.384 nan 8.310 nan 0.000 0.467 67 H N 1.472 120.516 119.070 -0.043 0.000 2.495 67 H HA 0.269 4.828 4.556 0.005 0.000 0.287 67 H C 2.412 177.782 175.328 0.070 0.000 1.033 67 H CA 1.098 57.150 56.048 0.006 0.000 1.307 67 H CB -0.474 29.306 29.762 0.031 0.000 1.401 67 H HN 0.635 nan 8.280 nan 0.000 0.555 68 A N 1.025 123.924 122.820 0.132 0.000 2.119 68 A HA -0.074 4.249 4.320 0.005 0.000 0.216 68 A C 2.147 179.714 177.584 -0.028 0.000 1.152 68 A CA 0.491 52.592 52.037 0.106 0.000 0.708 68 A CB -0.104 18.903 19.000 0.012 0.000 0.805 68 A HN 0.393 nan 8.150 nan 0.000 0.460 69 E N 0.660 120.817 120.200 -0.071 0.000 2.160 69 E HA -0.258 4.095 4.350 0.005 0.000 0.195 69 E C 1.869 178.384 176.600 -0.142 0.000 0.991 69 E CA 1.508 57.839 56.400 -0.114 0.000 0.810 69 E CB -0.254 29.376 29.700 -0.117 0.000 0.742 69 E HN 0.875 nan 8.360 nan 0.000 0.466 70 K N 0.468 120.755 120.400 -0.189 0.000 2.360 70 K HA -0.128 4.195 4.320 0.005 0.000 0.201 70 K C -0.025 176.347 176.600 -0.380 0.000 1.046 70 K CA 0.857 56.962 56.287 -0.304 0.000 0.945 70 K CB -0.160 32.093 32.500 -0.410 0.000 0.750 70 K HN 0.062 nan 8.250 nan 0.000 0.464 71 Y N 1.516 121.706 120.300 -0.183 0.000 2.326 71 Y HA 0.151 4.704 4.550 0.006 0.000 0.337 71 Y C 0.025 175.764 175.900 -0.267 0.000 1.023 71 Y CA -0.916 57.049 58.100 -0.225 0.000 1.143 71 Y CB 1.721 39.821 38.460 -0.600 0.000 1.183 71 Y HN 0.007 nan 8.280 nan 0.000 0.485 72 D N -0.540 119.921 120.400 0.101 0.000 2.367 72 D HA -0.088 4.555 4.640 0.005 0.000 0.207 72 D C 1.478 177.851 176.300 0.121 0.000 1.034 72 D CA 0.573 54.606 54.000 0.056 0.000 0.861 72 D CB 0.156 40.993 40.800 0.062 0.000 0.943 72 D HN 0.649 nan 8.370 nan 0.000 0.515 73 H N -0.358 118.748 119.070 0.060 0.000 2.539 73 H HA 0.193 4.752 4.556 0.005 0.000 0.269 73 H C -0.168 175.304 175.328 0.240 0.000 0.980 73 H CA -0.208 55.926 56.048 0.145 0.000 1.152 73 H CB -0.601 29.277 29.762 0.194 0.000 1.407 73 H HN 0.185 nan 8.280 nan 0.000 0.564 74 F N -0.480 119.341 119.950 -0.216 0.000 2.693 74 F HA 0.646 5.176 4.527 0.006 0.000 0.309 74 F C -1.931 173.809 175.800 -0.099 0.000 1.129 74 F CA -1.357 56.537 58.000 -0.177 0.000 0.948 74 F CB 1.634 40.451 39.000 -0.306 0.000 1.315 74 F HN -0.198 nan 8.300 nan 0.000 0.447 75 D N 2.509 122.998 120.400 0.148 0.000 2.732 75 D HA 0.388 5.031 4.640 0.005 0.000 0.229 75 D C -0.761 175.637 176.300 0.162 0.000 1.152 75 D CA -0.215 53.817 54.000 0.052 0.000 0.854 75 D CB 3.108 43.917 40.800 0.014 0.000 1.590 75 D HN 0.402 nan 8.370 nan 0.000 0.468 76 I N 2.243 122.880 120.570 0.112 0.000 2.471 76 I HA 0.144 4.317 4.170 0.005 0.000 0.286 76 I C 1.458 177.618 176.117 0.073 0.000 1.079 76 I CA 0.166 61.531 61.300 0.109 0.000 1.398 76 I CB 0.819 38.866 38.000 0.078 0.000 1.403 76 I HN 0.439 nan 8.210 nan 0.000 0.530 77 I N 3.326 123.943 120.570 0.078 0.000 3.445 77 I HA 0.115 4.288 4.170 0.005 0.000 0.288 77 I C 0.166 176.315 176.117 0.053 0.000 1.198 77 I CA 0.488 61.823 61.300 0.057 0.000 1.417 77 I CB 0.532 38.566 38.000 0.056 0.000 1.205 77 I HN 0.603 nan 8.210 nan 0.000 0.448 78 D N -0.394 120.047 120.400 0.068 0.000 2.685 78 D HA 0.429 5.072 4.640 0.005 0.000 0.236 78 D C -1.673 174.686 176.300 0.100 0.000 1.233 78 D CA -0.423 53.621 54.000 0.073 0.000 0.760 78 D CB 2.480 43.318 40.800 0.063 0.000 1.410 78 D HN -0.095 nan 8.370 nan 0.000 0.439 79 I N 2.070 122.704 120.570 0.106 0.000 2.497 79 I HA 0.609 4.782 4.170 0.005 0.000 0.284 79 I C -1.635 174.597 176.117 0.192 0.000 1.060 79 I CA 0.099 61.481 61.300 0.136 0.000 1.071 79 I CB 1.455 39.488 38.000 0.055 0.000 1.216 79 I HN 0.321 nan 8.210 nan 0.000 0.442 80 S N 7.581 123.446 115.700 0.274 0.000 2.570 80 S HA 0.747 5.219 4.470 0.005 0.000 0.286 80 S C -2.802 171.992 174.600 0.324 0.000 1.099 80 S CA -1.145 57.222 58.200 0.279 0.000 0.913 80 S CB 2.132 65.442 63.200 0.183 0.000 1.085 80 S HN 0.411 nan 8.310 nan 0.000 0.480 81 P HA 0.346 nan 4.420 nan 0.000 0.277 81 P C -0.910 176.330 177.300 -0.101 0.000 1.240 81 P CA -0.420 62.535 63.100 -0.242 0.000 0.798 81 P CB 0.379 31.941 31.700 -0.230 0.000 0.979 82 M N 0.978 120.463 119.600 -0.193 0.000 2.274 82 M HA 0.282 4.765 4.480 0.005 0.000 0.344 82 M C 1.789 178.064 176.300 -0.042 0.000 1.161 82 M CA -0.105 55.176 55.300 -0.031 0.000 1.126 82 M CB 0.947 33.501 32.600 -0.078 0.000 1.522 82 M HN 0.483 nan 8.290 nan 0.000 0.461 83 G N 0.578 109.395 108.800 0.028 0.000 2.471 83 G HA2 -0.159 3.804 3.960 0.005 0.000 0.219 83 G HA3 -0.159 3.804 3.960 0.005 0.000 0.219 83 G C 1.257 176.155 174.900 -0.005 0.000 1.125 83 G CA 0.866 45.972 45.100 0.009 0.000 0.775 83 G HN 0.941 nan 8.290 nan 0.000 0.548 84 C N -1.046 118.259 119.300 0.007 0.000 2.539 84 C HA 0.362 4.825 4.460 0.005 0.000 0.271 84 C C 1.492 176.466 174.990 -0.027 0.000 1.412 84 C CA 0.011 59.030 59.018 0.003 0.000 1.729 84 C CB -0.958 26.805 27.740 0.037 0.000 1.739 84 C HN 0.604 nan 8.230 nan 0.000 0.570 85 Q N 0.287 120.045 119.800 -0.069 0.000 2.489 85 Q HA -0.222 4.121 4.340 0.005 0.000 0.259 85 Q C 1.021 176.966 176.000 -0.092 0.000 0.934 85 Q CA 1.364 57.107 55.803 -0.101 0.000 1.131 85 Q CB -2.220 26.477 28.738 -0.069 0.000 1.472 85 Q HN 0.979 nan 8.270 nan 0.000 0.560 86 T N -4.282 110.229 114.554 -0.071 0.000 3.023 86 T HA 0.531 4.884 4.350 0.005 0.000 0.253 86 T C 0.726 175.433 174.700 0.011 0.000 1.038 86 T CA 0.524 62.619 62.100 -0.008 0.000 0.962 86 T CB 1.334 70.226 68.868 0.040 0.000 1.018 86 T HN 0.547 nan 8.240 nan 0.000 0.521 87 G N -0.225 108.494 108.800 -0.135 0.000 2.348 87 G HA2 0.494 4.457 3.960 0.005 0.000 0.296 87 G HA3 0.494 4.457 3.960 0.005 0.000 0.296 87 G C -2.321 172.340 174.900 -0.400 0.000 1.258 87 G CA -0.985 44.078 45.100 -0.062 0.000 0.868 87 G HN 0.167 nan 8.290 nan 0.000 0.488 88 Y N -1.301 118.991 120.300 -0.014 0.000 2.576 88 Y HA 0.703 5.256 4.550 0.005 0.000 0.346 88 Y C -0.942 174.919 175.900 -0.065 0.000 1.018 88 Y CA -0.829 57.261 58.100 -0.018 0.000 1.050 88 Y CB 2.133 40.607 38.460 0.023 0.000 1.280 88 Y HN 0.548 nan 8.280 nan 0.000 0.474 89 Y N 1.805 122.245 120.300 0.234 0.000 2.341 89 Y HA 0.539 5.092 4.550 0.004 0.000 0.337 89 Y C -0.790 175.218 175.900 0.181 0.000 1.014 89 Y CA -0.867 57.343 58.100 0.183 0.000 1.111 89 Y CB 1.656 40.193 38.460 0.127 0.000 1.194 89 Y HN 0.419 nan 8.280 nan 0.000 0.462 90 L N 5.124 126.567 121.223 0.367 0.000 2.325 90 L HA 0.681 5.023 4.340 0.005 0.000 0.281 90 L C -1.481 175.557 176.870 0.281 0.000 1.004 90 L CA -0.658 54.333 54.840 0.252 0.000 0.823 90 L CB 1.238 43.390 42.059 0.155 0.000 1.236 90 L HN 0.364 nan 8.230 nan 0.000 0.415 91 V N 5.962 125.992 119.914 0.194 0.000 2.417 91 V HA 0.745 4.868 4.120 0.005 0.000 0.291 91 V C -0.246 175.933 176.094 0.141 0.000 1.024 91 V CA -0.430 61.967 62.300 0.161 0.000 0.861 91 V CB 1.619 33.496 31.823 0.091 0.000 0.985 91 V HN 0.686 nan 8.190 nan 0.000 0.436 92 V N 1.949 121.958 119.914 0.158 0.000 3.078 92 V HA 0.909 5.032 4.120 0.005 0.000 0.311 92 V C -0.143 176.036 176.094 0.142 0.000 1.138 92 V CA -0.645 61.744 62.300 0.148 0.000 1.007 92 V CB 2.271 34.169 31.823 0.125 0.000 1.045 92 V HN 0.879 nan 8.190 nan 0.000 0.432 93 S N 1.472 117.260 115.700 0.146 0.000 2.578 93 S HA 0.950 5.423 4.470 0.005 0.000 0.283 93 S C 0.474 175.170 174.600 0.160 0.000 1.195 93 S CA 0.163 58.440 58.200 0.127 0.000 1.050 93 S CB 0.755 64.012 63.200 0.096 0.000 1.012 93 S HN 2.910 nan 8.310 nan 0.000 0.511 94 G N 0.892 109.778 108.800 0.144 0.000 2.685 94 G HA2 -0.069 3.894 3.960 0.005 0.000 0.387 94 G HA3 -0.069 3.894 3.960 0.005 0.000 0.387 94 G C -0.864 174.130 174.900 0.158 0.000 1.324 94 G CA -0.362 44.838 45.100 0.167 0.000 0.878 94 G HN 0.984 nan 8.290 nan 0.000 0.527 95 E N 1.170 121.480 120.200 0.183 0.000 2.593 95 E HA 0.475 4.828 4.350 0.005 0.000 0.232 95 E C -2.149 174.541 176.600 0.149 0.000 1.026 95 E CA -1.650 54.844 56.400 0.158 0.000 0.772 95 E CB 1.575 31.380 29.700 0.174 0.000 1.310 95 E HN 0.475 nan 8.360 nan 0.000 0.413 96 P HA 0.156 nan 4.420 nan 0.000 0.280 96 P C -0.299 176.944 177.300 -0.094 0.000 1.272 96 P CA -0.437 62.509 63.100 -0.257 0.000 0.819 96 P CB 1.343 32.288 31.700 -1.259 0.000 1.122 97 T N -2.995 111.522 114.554 -0.062 0.000 2.927 97 T HA 0.218 4.571 4.350 0.005 0.000 0.281 97 T C 1.339 175.988 174.700 -0.085 0.000 0.998 97 T CA -0.440 61.669 62.100 0.016 0.000 1.019 97 T CB 0.259 69.161 68.868 0.056 0.000 1.061 97 T HN 0.232 nan 8.240 nan 0.000 0.518 98 S N 0.748 116.488 115.700 0.067 0.000 2.399 98 S HA -0.062 4.411 4.470 0.005 0.000 0.231 98 S C 2.431 176.994 174.600 -0.062 0.000 1.022 98 S CA 1.052 59.273 58.200 0.034 0.000 0.983 98 S CB -0.911 62.404 63.200 0.191 0.000 0.803 98 S HN 0.889 nan 8.310 nan 0.000 0.480 99 A N 1.519 124.331 122.820 -0.015 0.000 1.902 99 A HA -0.157 4.166 4.320 0.005 0.000 0.217 99 A C 1.998 179.560 177.584 -0.035 0.000 1.181 99 A CA 1.484 53.517 52.037 -0.007 0.000 0.623 99 A CB -0.492 18.523 19.000 0.026 0.000 0.818 99 A HN 0.547 nan 8.150 nan 0.000 0.443 100 E N -0.454 119.696 120.200 -0.084 0.000 2.106 100 E HA -0.123 4.230 4.350 0.005 0.000 0.192 100 E C 1.806 178.237 176.600 -0.281 0.000 0.984 100 E CA 0.896 57.218 56.400 -0.129 0.000 0.806 100 E CB -0.158 29.447 29.700 -0.159 0.000 0.750 100 E HN 0.513 nan 8.360 nan 0.000 0.458 101 I N 0.752 121.068 120.570 -0.423 0.000 2.286 101 I HA -0.195 3.978 4.170 0.005 0.000 0.248 101 I C 2.332 178.328 176.117 -0.203 0.000 1.115 101 I CA 0.964 61.975 61.300 -0.482 0.000 1.392 101 I CB -0.932 36.581 38.000 -0.812 0.000 1.065 101 I HN 0.016 nan 8.210 nan 0.000 0.418 102 V N 1.120 120.977 119.914 -0.094 0.000 2.343 102 V HA -0.260 3.863 4.120 0.005 0.000 0.247 102 V C 2.212 178.336 176.094 0.051 0.000 1.051 102 V CA 1.835 64.157 62.300 0.038 0.000 1.036 102 V CB -0.617 31.228 31.823 0.036 0.000 0.654 102 V HN 0.328 nan 8.190 nan 0.000 0.451 103 D N -0.086 120.337 120.400 0.037 0.000 2.097 103 D HA -0.151 4.492 4.640 0.005 0.000 0.195 103 D C 2.005 178.360 176.300 0.092 0.000 0.989 103 D CA 1.236 55.288 54.000 0.087 0.000 0.827 103 D CB -0.383 40.512 40.800 0.159 0.000 0.966 103 D HN 0.352 nan 8.370 nan 0.000 0.456 104 L N 0.874 122.144 121.223 0.079 0.000 2.012 104 L HA -0.158 4.184 4.340 0.005 0.000 0.210 104 L C 2.198 179.060 176.870 -0.014 0.000 1.073 104 L CA 1.527 56.421 54.840 0.089 0.000 0.748 104 L CB -0.663 41.410 42.059 0.024 0.000 0.891 104 L HN 0.010 nan 8.230 nan 0.000 0.431 105 L N -0.640 120.551 121.223 -0.053 0.000 2.131 105 L HA -0.207 4.136 4.340 0.005 0.000 0.210 105 L C 2.599 179.426 176.870 -0.071 0.000 1.092 105 L CA 1.618 56.389 54.840 -0.116 0.000 0.759 105 L CB -0.595 41.355 42.059 -0.181 0.000 0.903 105 L HN 0.489 nan 8.230 nan 0.000 0.435 106 E N 0.289 120.504 120.200 0.024 0.000 2.047 106 E HA -0.233 4.120 4.350 0.005 0.000 0.191 106 E C 1.626 178.187 176.600 -0.065 0.000 0.987 106 E CA 1.423 57.848 56.400 0.041 0.000 0.799 106 E CB 0.143 29.881 29.700 0.063 0.000 0.752 106 E HN 0.417 nan 8.360 nan 0.000 0.449 107 D N -0.198 120.123 120.400 -0.133 0.000 2.144 107 D HA -0.112 4.531 4.640 0.005 0.000 0.200 107 D C 1.917 177.812 176.300 -0.675 0.000 0.978 107 D CA 1.347 55.154 54.000 -0.322 0.000 0.833 107 D CB -0.298 40.339 40.800 -0.273 0.000 0.961 107 D HN 0.204 nan 8.370 nan 0.000 0.470 108 T N 0.858 115.096 114.554 -0.526 0.000 2.701 108 T HA -0.076 4.277 4.350 0.005 0.000 0.263 108 T C 2.124 176.723 174.700 -0.169 0.000 1.040 108 T CA 0.899 62.779 62.100 -0.367 0.000 1.147 108 T CB -0.100 68.685 68.868 -0.139 0.000 0.865 108 T HN 0.131 nan 8.240 nan 0.000 0.426 109 M N 0.424 119.951 119.600 -0.122 0.000 2.319 109 M HA 0.023 4.506 4.480 0.005 0.000 0.265 109 M C 2.241 178.536 176.300 -0.008 0.000 1.068 109 M CA 1.162 56.437 55.300 -0.042 0.000 1.118 109 M CB -0.266 32.323 32.600 -0.019 0.000 1.395 109 M HN 0.122 nan 8.290 nan 0.000 0.435 110 K N 0.275 120.653 120.400 -0.037 0.000 2.147 110 K HA -0.203 4.120 4.320 0.005 0.000 0.205 110 K C 1.885 178.492 176.600 0.011 0.000 1.049 110 K CA 1.357 57.640 56.287 -0.006 0.000 0.936 110 K CB -0.042 32.445 32.500 -0.022 0.000 0.722 110 K HN 0.421 nan 8.250 nan 0.000 0.446 111 E N 0.538 120.741 120.200 0.004 0.000 2.060 111 E HA -0.079 4.274 4.350 0.005 0.000 0.189 111 E C 1.937 178.582 176.600 0.075 0.000 0.974 111 E CA 0.719 57.160 56.400 0.070 0.000 0.808 111 E CB -0.014 29.789 29.700 0.170 0.000 0.768 111 E HN 0.224 nan 8.360 nan 0.000 0.453 112 A N 1.147 124.005 122.820 0.064 0.000 1.940 112 A HA -0.133 4.190 4.320 0.005 0.000 0.219 112 A C 2.366 179.985 177.584 0.060 0.000 1.176 112 A CA 1.395 53.477 52.037 0.074 0.000 0.631 112 A CB -0.840 18.193 19.000 0.054 0.000 0.814 112 A HN 0.293 nan 8.150 nan 0.000 0.446 113 V N 0.018 119.964 119.914 0.052 0.000 3.078 113 V HA -0.099 4.024 4.120 0.005 0.000 0.265 113 V C 1.738 177.860 176.094 0.047 0.000 1.122 113 V CA 1.930 64.262 62.300 0.053 0.000 1.141 113 V CB -0.601 31.259 31.823 0.062 0.000 0.735 113 V HN 0.550 nan 8.190 nan 0.000 0.498 114 E N -0.182 120.048 120.200 0.049 0.000 2.415 114 E HA 0.211 4.564 4.350 0.005 0.000 0.197 114 E C 0.836 177.462 176.600 0.043 0.000 1.007 114 E CA -0.110 56.317 56.400 0.044 0.000 0.890 114 E CB 0.251 29.979 29.700 0.047 0.000 0.891 114 E HN 0.543 nan 8.360 nan 0.000 0.496 115 I N 2.474 123.075 120.570 0.052 0.000 2.775 115 I HA -0.121 4.052 4.170 0.005 0.000 0.290 115 I C 1.798 177.926 176.117 0.018 0.000 1.203 115 I CA 0.602 61.930 61.300 0.047 0.000 1.433 115 I CB 0.768 38.805 38.000 0.061 0.000 1.354 115 I HN 0.040 nan 8.210 nan 0.000 0.579 116 T N 1.040 115.599 114.554 0.007 0.000 3.037 116 T HA 0.112 4.465 4.350 0.005 0.000 0.252 116 T C 0.443 175.125 174.700 -0.030 0.000 1.073 116 T CA -0.080 62.016 62.100 -0.007 0.000 1.091 116 T CB 0.214 69.080 68.868 -0.003 0.000 0.935 116 T HN 0.662 nan 8.240 nan 0.000 0.488 117 E N 0.479 120.651 120.200 -0.047 0.000 2.272 117 E HA 0.495 4.848 4.350 0.005 0.000 0.269 117 E C -1.144 175.377 176.600 -0.132 0.000 0.877 117 E CA -0.999 55.350 56.400 -0.085 0.000 0.755 117 E CB 1.746 31.397 29.700 -0.082 0.000 1.192 117 E HN 0.318 nan 8.360 nan 0.000 0.422 118 I N 5.430 125.894 120.570 -0.177 0.000 2.517 118 I HA 0.134 4.307 4.170 0.005 0.000 0.285 118 I C -1.990 173.956 176.117 -0.284 0.000 1.106 118 I CA -1.698 59.452 61.300 -0.249 0.000 1.402 118 I CB 0.340 38.106 38.000 -0.391 0.000 1.399 118 I HN 0.355 nan 8.210 nan 0.000 0.535 119 P HA 0.052 nan 4.420 nan 0.000 0.267 119 P C 0.305 177.484 177.300 -0.201 0.000 1.205 119 P CA 0.166 62.990 63.100 -0.460 0.000 0.765 119 P CB 0.845 31.967 31.700 -0.964 0.000 0.828 120 A N 3.168 125.880 122.820 -0.180 0.000 2.826 120 A HA -0.164 4.159 4.320 0.005 0.000 0.274 120 A C 1.049 178.639 177.584 0.010 0.000 1.443 120 A CA 0.837 52.840 52.037 -0.057 0.000 0.833 120 A CB -2.252 16.712 19.000 -0.061 0.000 1.023 120 A HN 0.664 nan 8.150 nan 0.000 0.600 121 A N 0.184 122.914 122.820 -0.151 0.000 3.077 121 A HA 0.507 4.830 4.320 0.005 0.000 0.255 121 A C 0.378 177.912 177.584 -0.082 0.000 1.728 121 A CA 0.541 52.420 52.037 -0.263 0.000 1.383 121 A CB -1.216 17.459 19.000 -0.542 0.000 1.097 121 A HN 1.650 nan 8.150 nan 0.000 0.634 122 N N -2.581 116.122 118.700 0.005 0.000 2.610 122 N HA 0.270 5.013 4.740 0.005 0.000 0.264 122 N C 0.179 175.721 175.510 0.054 0.000 1.348 122 N CA -0.795 52.266 53.050 0.019 0.000 0.819 122 N CB 0.635 39.120 38.487 -0.005 0.000 1.521 122 N HN 0.046 nan 8.380 nan 0.000 0.497 123 E N -0.079 120.147 120.200 0.044 0.000 2.160 123 E HA -0.248 4.104 4.350 0.005 0.000 0.195 123 E C 0.986 177.613 176.600 0.046 0.000 0.991 123 E CA 1.057 57.486 56.400 0.050 0.000 0.810 123 E CB 0.015 29.735 29.700 0.034 0.000 0.742 123 E HN 0.631 nan 8.360 nan 0.000 0.466 124 K N 0.790 121.209 120.400 0.033 0.000 2.155 124 K HA -0.137 4.186 4.320 0.005 0.000 0.203 124 K C 1.544 178.164 176.600 0.033 0.000 1.052 124 K CA 1.115 57.419 56.287 0.027 0.000 0.948 124 K CB 0.226 32.735 32.500 0.015 0.000 0.728 124 K HN 0.079 nan 8.250 nan 0.000 0.448 125 Q N -0.796 119.028 119.800 0.041 0.000 2.219 125 Q HA 0.137 4.479 4.340 0.005 0.000 0.209 125 Q C -0.476 175.579 176.000 0.091 0.000 0.854 125 Q CA -0.386 55.443 55.803 0.043 0.000 0.960 125 Q CB 1.153 29.901 28.738 0.016 0.000 1.116 125 Q HN 0.168 nan 8.270 nan 0.000 0.500 126 C N -1.472 117.909 119.300 0.135 0.000 2.888 126 C HA 0.629 5.092 4.460 0.005 0.000 0.308 126 C C 1.657 176.759 174.990 0.186 0.000 1.213 126 C CA -0.420 58.741 59.018 0.238 0.000 1.461 126 C CB 1.342 29.298 27.740 0.360 0.000 1.934 126 C HN 0.583 nan 8.230 nan 0.000 0.474 127 G N 1.099 110.017 108.800 0.197 0.000 2.484 127 G HA2 0.069 4.032 3.960 0.005 0.000 0.218 127 G HA3 0.069 4.032 3.960 0.005 0.000 0.218 127 G C 0.548 175.497 174.900 0.081 0.000 1.130 127 G CA 0.845 46.006 45.100 0.102 0.000 0.784 127 G HN 0.799 nan 8.290 nan 0.000 0.543 128 Q N -0.826 119.065 119.800 0.153 0.000 3.990 128 Q HA 0.484 4.827 4.340 0.005 0.000 0.175 128 Q C 0.969 177.081 176.000 0.187 0.000 0.875 128 Q CA -0.017 55.851 55.803 0.109 0.000 0.761 128 Q CB 0.603 29.340 28.738 -0.003 0.000 1.491 128 Q HN 0.120 nan 8.270 nan 0.000 0.457 129 A N 2.079 125.003 122.820 0.174 0.000 2.032 129 A HA -0.203 4.120 4.320 0.005 0.000 0.221 129 A C 1.583 179.278 177.584 0.185 0.000 1.165 129 A CA 1.489 53.646 52.037 0.200 0.000 0.645 129 A CB -0.044 19.027 19.000 0.118 0.000 0.807 129 A HN 0.621 nan 8.150 nan 0.000 0.453 130 K N -1.338 119.118 120.400 0.092 0.000 2.296 130 K HA 0.074 4.397 4.320 0.005 0.000 0.200 130 K C 0.252 176.867 176.600 0.025 0.000 1.048 130 K CA 0.256 56.576 56.287 0.056 0.000 0.966 130 K CB -0.137 32.381 32.500 0.029 0.000 0.754 130 K HN 0.372 nan 8.250 nan 0.000 0.466 131 L N 2.714 123.923 121.223 -0.023 0.000 2.480 131 L HA 0.077 4.420 4.340 0.005 0.000 0.243 131 L C -1.053 175.642 176.870 -0.291 0.000 1.315 131 L CA 0.339 55.133 54.840 -0.076 0.000 1.231 131 L CB -0.568 41.472 42.059 -0.031 0.000 1.444 131 L HN 0.084 nan 8.230 nan 0.000 0.409 132 H N 0.940 119.982 119.070 -0.047 0.000 2.961 132 H HA 0.498 5.057 4.556 0.005 0.000 0.371 132 H C -1.281 173.996 175.328 -0.085 0.000 1.190 132 H CA -0.805 55.162 56.048 -0.136 0.000 1.138 132 H CB 2.343 31.962 29.762 -0.238 0.000 1.816 132 H HN 0.133 nan 8.280 nan 0.000 0.551 133 D N 2.567 123.004 120.400 0.062 0.000 2.351 133 D HA 0.012 4.654 4.640 0.005 0.000 0.235 133 D C 0.310 176.616 176.300 0.009 0.000 1.331 133 D CA -0.481 53.532 54.000 0.021 0.000 0.959 133 D CB 0.807 41.611 40.800 0.008 0.000 1.432 133 D HN 0.256 nan 8.370 nan 0.000 0.544 134 L N 3.130 124.348 121.223 -0.008 0.000 2.046 134 L HA 0.009 4.352 4.340 0.005 0.000 0.208 134 L C 1.783 178.654 176.870 0.001 0.000 1.077 134 L CA 1.885 56.715 54.840 -0.016 0.000 0.747 134 L CB -0.156 41.882 42.059 -0.035 0.000 0.896 134 L HN 0.356 nan 8.230 nan 0.000 0.432 135 E N -0.159 120.043 120.200 0.003 0.000 2.077 135 E HA -0.155 4.198 4.350 0.005 0.000 0.193 135 E C 2.086 178.696 176.600 0.017 0.000 0.989 135 E CA 1.242 57.649 56.400 0.011 0.000 0.800 135 E CB -0.644 29.061 29.700 0.008 0.000 0.746 135 E HN 0.637 nan 8.360 nan 0.000 0.452 136 G N 1.091 109.897 108.800 0.010 0.000 2.402 136 G HA2 -0.195 3.768 3.960 0.005 0.000 0.216 136 G HA3 -0.195 3.768 3.960 0.005 0.000 0.216 136 G C 1.755 176.665 174.900 0.017 0.000 1.162 136 G CA 1.241 46.346 45.100 0.009 0.000 0.777 136 G HN 0.387 nan 8.290 nan 0.000 0.539 137 A N 0.856 123.686 122.820 0.015 0.000 1.902 137 A HA -0.017 4.306 4.320 0.005 0.000 0.217 137 A C 2.302 179.914 177.584 0.047 0.000 1.181 137 A CA 1.962 54.009 52.037 0.017 0.000 0.623 137 A CB -0.345 18.660 19.000 0.009 0.000 0.818 137 A HN 0.377 nan 8.150 nan 0.000 0.443 138 K N -0.932 119.497 120.400 0.048 0.000 2.097 138 K HA -0.112 4.211 4.320 0.005 0.000 0.205 138 K C 2.347 179.008 176.600 0.101 0.000 1.050 138 K CA 1.243 57.572 56.287 0.070 0.000 0.938 138 K CB -0.147 32.383 32.500 0.051 0.000 0.718 138 K HN 0.475 nan 8.250 nan 0.000 0.442 139 R N 0.865 121.417 120.500 0.086 0.000 2.081 139 R HA -0.096 4.247 4.340 0.005 0.000 0.235 139 R C 2.048 178.454 176.300 0.178 0.000 1.131 139 R CA 1.039 57.201 56.100 0.103 0.000 0.960 139 R CB -0.019 30.314 30.300 0.054 0.000 0.856 139 R HN 0.089 nan 8.270 nan 0.000 0.436 140 L N 0.337 121.666 121.223 0.177 0.000 2.156 140 L HA -0.095 4.248 4.340 0.005 0.000 0.208 140 L C 2.306 179.497 176.870 0.535 0.000 1.095 140 L CA 1.462 56.498 54.840 0.326 0.000 0.770 140 L CB -0.684 41.474 42.059 0.165 0.000 0.914 140 L HN 0.398 nan 8.230 nan 0.000 0.439 141 M N -1.226 118.587 119.600 0.356 0.000 2.200 141 M HA -0.146 4.337 4.480 0.005 0.000 0.265 141 M C 2.300 178.798 176.300 0.329 0.000 1.066 141 M CA 1.299 56.815 55.300 0.359 0.000 1.127 141 M CB -0.271 32.443 32.600 0.190 0.000 1.379 141 M HN 0.149 nan 8.290 nan 0.000 0.420 142 R N -0.493 120.165 120.500 0.262 0.000 2.115 142 R HA -0.128 4.215 4.340 0.005 0.000 0.230 142 R C 2.098 178.547 176.300 0.249 0.000 1.111 142 R CA 1.298 57.523 56.100 0.208 0.000 0.976 142 R CB -0.424 29.971 30.300 0.158 0.000 0.870 142 R HN 0.282 nan 8.270 nan 0.000 0.445 143 F N 0.853 120.904 119.950 0.169 0.000 2.102 143 F HA -0.256 4.273 4.527 0.004 0.000 0.298 143 F C 2.170 178.048 175.800 0.130 0.000 1.105 143 F CA 1.315 59.402 58.000 0.144 0.000 1.239 143 F CB -0.437 38.678 39.000 0.191 0.000 0.991 143 F HN 0.112 nan 8.300 nan 0.000 0.474 144 W N 1.337 122.620 121.300 -0.028 0.000 2.355 144 W HA -0.194 4.468 4.660 0.004 0.000 0.309 144 W C 1.811 178.194 176.519 -0.226 0.000 1.206 144 W CA 1.681 58.855 57.345 -0.284 0.000 1.284 144 W CB -0.749 28.571 29.460 -0.234 0.000 1.145 144 W HN 0.062 nan 8.180 nan 0.000 0.502 145 L N 1.758 123.081 121.223 0.166 0.000 2.549 145 L HA -0.169 4.174 4.340 0.005 0.000 0.229 145 L C 2.540 179.378 176.870 -0.052 0.000 1.158 145 L CA 1.319 56.205 54.840 0.077 0.000 0.842 145 L CB -0.689 41.447 42.059 0.128 0.000 0.952 145 L HN 0.003 nan 8.230 nan 0.000 0.452 146 S N -2.280 113.352 115.700 -0.114 0.000 2.528 146 S HA 0.047 4.520 4.470 0.005 0.000 0.219 146 S C 0.917 175.396 174.600 -0.201 0.000 0.985 146 S CA -0.358 57.771 58.200 -0.118 0.000 0.914 146 S CB 0.062 63.218 63.200 -0.073 0.000 0.776 146 S HN 0.254 nan 8.310 nan 0.000 0.526 147 Q N 2.295 121.893 119.800 -0.336 0.000 2.306 147 Q HA 0.390 4.733 4.340 0.005 0.000 0.241 147 Q C -0.816 175.019 176.000 -0.276 0.000 0.948 147 Q CA -0.264 55.316 55.803 -0.370 0.000 0.886 147 Q CB 0.346 28.726 28.738 -0.596 0.000 1.227 147 Q HN 0.337 nan 8.270 nan 0.000 0.457 148 D N 1.384 121.656 120.400 -0.213 0.000 2.345 148 D HA 0.002 4.645 4.640 0.005 0.000 0.247 148 D C 1.008 177.206 176.300 -0.170 0.000 1.108 148 D CA -0.085 53.825 54.000 -0.151 0.000 0.894 148 D CB 1.120 41.855 40.800 -0.107 0.000 1.203 148 D HN 0.468 nan 8.370 nan 0.000 0.430 149 K N 2.109 122.435 120.400 -0.123 0.000 2.103 149 K HA -0.204 4.119 4.320 0.005 0.000 0.207 149 K C 1.599 178.145 176.600 -0.090 0.000 1.048 149 K CA 1.410 57.634 56.287 -0.105 0.000 0.930 149 K CB 0.147 32.617 32.500 -0.050 0.000 0.716 149 K HN 0.547 nan 8.250 nan 0.000 0.444 150 E N -0.001 120.156 120.200 -0.071 0.000 2.153 150 E HA -0.214 4.139 4.350 0.005 0.000 0.194 150 E C 1.400 177.960 176.600 -0.066 0.000 0.988 150 E CA 1.018 57.386 56.400 -0.052 0.000 0.811 150 E CB -0.068 29.608 29.700 -0.040 0.000 0.746 150 E HN 0.314 nan 8.360 nan 0.000 0.466 151 E N 1.086 121.225 120.200 -0.101 0.000 2.112 151 E HA -0.024 4.329 4.350 0.005 0.000 0.190 151 E C 2.351 178.869 176.600 -0.137 0.000 0.979 151 E CA 0.498 56.830 56.400 -0.113 0.000 0.814 151 E CB -0.164 29.451 29.700 -0.140 0.000 0.762 151 E HN 0.393 nan 8.360 nan 0.000 0.460 152 L N 0.469 121.573 121.223 -0.199 0.000 2.191 152 L HA -0.125 4.218 4.340 0.005 0.000 0.212 152 L C 2.220 179.051 176.870 -0.065 0.000 1.103 152 L CA 0.707 55.409 54.840 -0.230 0.000 0.769 152 L CB -0.293 41.557 42.059 -0.347 0.000 0.908 152 L HN 0.075 nan 8.230 nan 0.000 0.438 153 L N -0.734 120.463 121.223 -0.043 0.000 2.558 153 L HA -0.011 4.332 4.340 0.005 0.000 0.225 153 L C 0.662 177.531 176.870 -0.003 0.000 1.128 153 L CA 0.345 55.188 54.840 0.005 0.000 0.868 153 L CB -0.116 41.949 42.059 0.009 0.000 1.006 153 L HN 0.087 nan 8.230 nan 0.000 0.454 154 K N 0.426 120.810 120.400 -0.027 0.000 2.231 154 K HA 0.177 4.500 4.320 0.005 0.000 0.255 154 K C 1.044 177.582 176.600 -0.102 0.000 1.108 154 K CA -0.330 55.941 56.287 -0.028 0.000 0.997 154 K CB 1.511 34.000 32.500 -0.018 0.000 1.549 154 K HN -0.109 nan 8.250 nan 0.000 0.419 155 V N 1.643 121.424 119.914 -0.220 0.000 2.332 155 V HA -0.232 3.891 4.120 0.005 0.000 0.248 155 V C 1.010 176.615 176.094 -0.814 0.000 1.055 155 V CA 1.732 63.596 62.300 -0.727 0.000 1.038 155 V CB -0.405 30.863 31.823 -0.924 0.000 0.651 155 V HN 0.585 nan 8.190 nan 0.000 0.450 156 F N 0.128 119.964 119.950 -0.190 0.000 2.750 156 F HA 0.607 5.137 4.527 0.004 0.000 0.297 156 F C 1.272 177.033 175.800 -0.065 0.000 1.138 156 F CA 0.183 58.111 58.000 -0.119 0.000 1.346 156 F CB -0.226 38.714 39.000 -0.099 0.000 0.965 156 F HN 0.239 nan 8.300 nan 0.000 0.514 157 G N 0.000 108.821 108.800 0.036 0.000 5.446 157 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 157 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 157 G CA 0.000 45.118 45.100 0.030 0.000 0.502 157 G HN 0.000 nan 8.290 nan 0.000 0.925