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 1eob_1_A DATA FIRST_RESID 4 DATA SEQUENCE ELKETPSQTG GPYVHIGLLP KQANIEVFEH NLDNNLVQDN TQGQRIRLEG DATA SEQUENCE QVFDGLGLPL RDVLIEIWQA DTNGVYPSQA DTQGNFLGWG RTGADFGTGF DATA SEQUENCE WSFNTIKPGA VPGRKGSTQA PHISLIIFAR GINIGLHTRV YFDDEAEANA DATA SEQUENCE KDPVLNSIEW ATRRQTLVAK REERDGEVVY RFDIRIQGEN ETVFFDI 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 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.598 176.600 -0.003 0.000 1.382 4 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 4 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 5 L N 2.900 124.121 121.223 -0.004 0.000 2.399 5 L HA 0.476 4.816 4.340 0.000 0.000 0.266 5 L C 0.427 177.295 176.870 -0.002 0.000 1.114 5 L CA -0.091 54.747 54.840 -0.004 0.000 0.804 5 L CB 0.629 42.684 42.059 -0.005 0.000 1.146 5 L HN 0.436 nan 8.230 nan 0.000 0.451 6 K N 0.829 121.228 120.400 -0.001 0.000 2.118 6 K HA 0.254 4.574 4.320 0.000 0.000 0.267 6 K C -0.250 176.350 176.600 0.001 0.000 0.991 6 K CA -0.719 55.568 56.287 0.001 0.000 0.916 6 K CB 1.051 33.552 32.500 0.002 0.000 1.041 6 K HN 0.551 nan 8.250 nan 0.000 0.455 7 E N 1.322 121.524 120.200 0.003 0.000 2.413 7 E HA -0.021 4.329 4.350 0.000 0.000 0.263 7 E C -0.738 175.865 176.600 0.005 0.000 1.015 7 E CA -0.047 56.355 56.400 0.004 0.000 0.916 7 E CB 0.658 30.363 29.700 0.009 0.000 0.947 7 E HN 0.349 nan 8.360 nan 0.000 0.440 8 T N 6.871 121.427 114.554 0.002 0.000 2.871 8 T HA 0.078 4.428 4.350 0.000 0.000 0.296 8 T C -2.018 172.686 174.700 0.007 0.000 0.998 8 T CA -0.910 61.191 62.100 0.002 0.000 1.162 8 T CB 0.356 69.222 68.868 -0.003 0.000 0.947 8 T HN 0.439 nan 8.240 nan 0.000 0.536 9 P HA 0.122 nan 4.420 nan 0.000 0.268 9 P C -0.108 177.200 177.300 0.012 0.000 1.205 9 P CA -0.329 62.776 63.100 0.010 0.000 0.771 9 P CB 0.704 32.408 31.700 0.007 0.000 0.858 10 S N 1.933 117.644 115.700 0.019 0.000 2.603 10 S HA 0.223 4.694 4.470 0.000 0.000 0.268 10 S C -0.329 174.281 174.600 0.016 0.000 1.317 10 S CA -0.342 57.874 58.200 0.026 0.000 1.012 10 S CB 0.075 63.301 63.200 0.042 0.000 0.926 10 S HN 0.413 nan 8.310 nan 0.000 0.539 11 Q N 1.139 120.949 119.800 0.016 0.000 2.416 11 Q HA 0.272 4.612 4.340 0.000 0.000 0.281 11 Q C -0.503 175.505 176.000 0.013 0.000 1.067 11 Q CA -0.599 55.209 55.803 0.007 0.000 0.809 11 Q CB 1.572 30.308 28.738 -0.002 0.000 1.418 11 Q HN 0.796 nan 8.270 nan 0.000 0.411 12 T N -0.573 113.985 114.554 0.006 0.000 2.903 12 T HA 0.147 4.497 4.350 0.000 0.000 0.314 12 T C 1.321 176.019 174.700 -0.003 0.000 1.078 12 T CA 0.957 63.063 62.100 0.011 0.000 1.114 12 T CB 0.378 69.240 68.868 -0.011 0.000 0.987 12 T HN 0.695 nan 8.240 nan 0.000 0.548 13 G N 1.763 110.567 108.800 0.007 0.000 2.484 13 G HA2 0.409 4.369 3.960 0.000 0.000 0.218 13 G HA3 0.409 4.369 3.960 0.000 0.000 0.218 13 G C 0.909 175.783 174.900 -0.043 0.000 1.130 13 G CA 0.464 45.538 45.100 -0.043 0.000 0.784 13 G HN 1.534 nan 8.290 nan 0.000 0.543 14 G N -0.233 108.539 108.800 -0.048 0.000 2.781 14 G HA2 -0.102 3.858 3.960 0.000 0.000 0.683 14 G HA3 -0.102 3.858 3.960 0.000 0.000 0.683 14 G C -0.995 173.817 174.900 -0.146 0.000 1.390 14 G CA -0.088 44.954 45.100 -0.097 0.000 0.850 14 G HN 0.135 nan 8.290 nan 0.000 0.557 15 P HA -0.069 nan 4.420 nan 0.000 0.220 15 P C 0.647 177.782 177.300 -0.276 0.000 1.148 15 P CA 1.581 64.451 63.100 -0.384 0.000 0.803 15 P CB -0.009 31.296 31.700 -0.658 0.000 0.782 16 Y N -1.092 119.271 120.300 0.105 0.000 2.625 16 Y HA 0.175 4.725 4.550 0.000 0.000 0.285 16 Y C 2.181 178.178 175.900 0.162 0.000 1.168 16 Y CA -1.059 57.138 58.100 0.162 0.000 1.250 16 Y CB -1.189 37.318 38.460 0.080 0.000 1.130 16 Y HN -0.233 nan 8.280 nan 0.000 0.526 17 V N 0.241 120.242 119.914 0.144 0.000 2.636 17 V HA -0.363 3.757 4.120 0.000 0.000 0.258 17 V C 1.780 177.873 176.094 -0.001 0.000 1.092 17 V CA 2.314 64.616 62.300 0.003 0.000 1.110 17 V CB -0.266 31.485 31.823 -0.119 0.000 0.685 17 V HN 0.537 nan 8.190 nan 0.000 0.481 18 H N -0.224 118.934 119.070 0.147 0.000 2.421 18 H HA -0.070 4.487 4.556 0.000 0.000 0.298 18 H C 2.111 177.501 175.328 0.104 0.000 1.087 18 H CA 2.016 58.146 56.048 0.136 0.000 1.330 18 H CB -0.397 29.485 29.762 0.199 0.000 1.388 18 H HN 0.444 nan 8.280 nan 0.000 0.526 19 I N 0.088 120.800 120.570 0.238 0.000 2.113 19 I HA -0.281 3.889 4.170 0.000 0.000 0.242 19 I C 2.598 178.764 176.117 0.082 0.000 1.064 19 I CA 1.788 63.163 61.300 0.126 0.000 1.320 19 I CB -0.490 37.570 38.000 0.100 0.000 1.028 19 I HN 0.442 nan 8.210 nan 0.000 0.406 20 G N -0.140 108.712 108.800 0.088 0.000 2.539 20 G HA2 0.071 4.031 3.960 0.000 0.000 0.215 20 G HA3 0.071 4.031 3.960 0.000 0.000 0.215 20 G C 1.547 176.517 174.900 0.118 0.000 1.141 20 G CA 0.054 45.208 45.100 0.091 0.000 0.806 20 G HN 0.270 nan 8.290 nan 0.000 0.533 21 L N -0.905 120.370 121.223 0.088 0.000 2.575 21 L HA 0.452 4.792 4.340 0.000 0.000 0.228 21 L C 0.557 177.501 176.870 0.123 0.000 1.075 21 L CA 0.329 55.227 54.840 0.098 0.000 0.867 21 L CB 0.394 42.473 42.059 0.033 0.000 1.097 21 L HN 0.029 nan 8.230 nan 0.000 0.485 22 L N 0.079 121.372 121.223 0.116 0.000 2.574 22 L HA 0.243 4.583 4.340 0.000 0.000 0.258 22 L C -1.900 175.038 176.870 0.114 0.000 1.520 22 L CA -1.021 53.888 54.840 0.115 0.000 0.775 22 L CB 1.291 43.416 42.059 0.111 0.000 1.028 22 L HN -0.185 nan 8.230 nan 0.000 0.516 23 P HA -0.229 nan 4.420 nan 0.000 0.216 23 P C 1.260 178.564 177.300 0.007 0.000 1.157 23 P CA 1.648 64.754 63.100 0.010 0.000 0.880 23 P CB 0.243 31.878 31.700 -0.107 0.000 0.791 24 K N -0.465 119.940 120.400 0.009 0.000 2.103 24 K HA -0.226 4.094 4.320 0.000 0.000 0.207 24 K C 2.305 178.898 176.600 -0.011 0.000 1.048 24 K CA 1.372 57.657 56.287 -0.004 0.000 0.930 24 K CB -0.433 32.068 32.500 0.001 0.000 0.716 24 K HN 0.245 nan 8.250 nan 0.000 0.444 25 Q N 0.333 120.130 119.800 -0.006 0.000 2.291 25 Q HA -0.049 4.291 4.340 0.000 0.000 0.205 25 Q C 1.247 177.220 176.000 -0.044 0.000 0.970 25 Q CA 0.949 56.708 55.803 -0.074 0.000 0.876 25 Q CB 0.151 28.837 28.738 -0.087 0.000 0.935 25 Q HN 0.320 nan 8.270 nan 0.000 0.455 26 A N 0.190 123.037 122.820 0.044 0.000 2.423 26 A HA 0.131 4.451 4.320 0.000 0.000 0.246 26 A C -0.094 177.512 177.584 0.036 0.000 1.278 26 A CA -0.097 51.991 52.037 0.085 0.000 0.903 26 A CB 0.185 19.258 19.000 0.121 0.000 0.997 26 A HN 0.509 nan 8.150 nan 0.000 0.510 27 N N -0.516 118.190 118.700 0.011 0.000 2.754 27 N HA -0.139 4.601 4.740 0.000 0.000 0.248 27 N C -0.633 174.864 175.510 -0.022 0.000 1.093 27 N CA 1.173 54.220 53.050 -0.005 0.000 0.699 27 N CB -1.430 37.059 38.487 0.003 0.000 1.016 27 N HN 0.622 nan 8.380 nan 0.000 0.552 28 I N 0.872 121.420 120.570 -0.036 0.000 2.382 28 I HA 0.179 4.350 4.170 0.000 0.000 0.285 28 I C 0.115 176.174 176.117 -0.098 0.000 1.007 28 I CA -0.395 60.862 61.300 -0.072 0.000 1.142 28 I CB 1.366 39.309 38.000 -0.094 0.000 1.289 28 I HN -0.105 nan 8.210 nan 0.000 0.453 29 E N 5.757 125.906 120.200 -0.085 0.000 2.063 29 E HA 0.295 4.646 4.350 0.000 0.000 0.265 29 E C 0.067 176.603 176.600 -0.106 0.000 0.919 29 E CA -0.188 56.166 56.400 -0.076 0.000 0.756 29 E CB 1.934 31.616 29.700 -0.031 0.000 1.120 29 E HN 0.473 nan 8.360 nan 0.000 0.414 30 V N 2.259 122.051 119.914 -0.204 0.000 3.350 30 V HA 0.142 4.262 4.120 0.000 0.000 0.246 30 V C -0.050 176.016 176.094 -0.048 0.000 1.363 30 V CA 0.179 62.342 62.300 -0.229 0.000 1.162 30 V CB 0.268 31.800 31.823 -0.486 0.000 0.947 30 V HN 0.404 nan 8.190 nan 0.000 0.454 31 F N 1.025 120.992 119.950 0.028 0.000 2.425 31 F HA 0.500 5.027 4.527 -0.000 0.000 0.331 31 F C 1.422 177.249 175.800 0.045 0.000 1.085 31 F CA -1.540 56.483 58.000 0.038 0.000 1.028 31 F CB 1.346 40.369 39.000 0.037 0.000 1.177 31 F HN -0.025 nan 8.300 nan 0.000 0.487 32 E N 0.587 120.949 120.200 0.269 0.000 2.086 32 E HA -0.155 4.195 4.350 0.000 0.000 0.190 32 E C -0.136 176.587 176.600 0.205 0.000 0.975 32 E CA 0.565 57.074 56.400 0.182 0.000 0.813 32 E CB 0.070 29.854 29.700 0.140 0.000 0.768 32 E HN 0.600 nan 8.360 nan 0.000 0.457 33 H N 1.020 120.156 119.070 0.109 0.000 2.640 33 H HA 0.281 4.837 4.556 0.000 0.000 0.297 33 H C -1.184 174.215 175.328 0.118 0.000 1.073 33 H CA -0.560 55.538 56.048 0.083 0.000 1.305 33 H CB 0.181 29.963 29.762 0.034 0.000 1.404 33 H HN -0.019 nan 8.280 nan 0.000 0.459 34 N N 5.584 124.150 118.700 -0.224 0.000 2.408 34 N HA 0.134 4.874 4.740 0.000 0.000 0.280 34 N C -0.881 174.489 175.510 -0.234 0.000 1.002 34 N CA -0.742 52.243 53.050 -0.109 0.000 0.907 34 N CB 1.909 40.416 38.487 0.033 0.000 1.161 34 N HN 0.371 nan 8.380 nan 0.000 0.488 35 L N 2.618 123.790 121.223 -0.086 0.000 2.455 35 L HA 0.112 4.452 4.340 0.000 0.000 0.272 35 L C 0.783 177.683 176.870 0.051 0.000 1.174 35 L CA 0.447 55.318 54.840 0.052 0.000 0.869 35 L CB -0.201 42.039 42.059 0.302 0.000 1.130 35 L HN 0.648 nan 8.230 nan 0.000 0.474 36 D N 0.533 120.949 120.400 0.026 0.000 2.837 36 D HA 0.291 4.931 4.640 0.000 0.000 0.294 36 D C 0.146 176.421 176.300 -0.041 0.000 1.158 36 D CA -0.629 53.362 54.000 -0.014 0.000 1.073 36 D CB 0.344 41.140 40.800 -0.006 0.000 1.419 36 D HN 0.331 nan 8.370 nan 0.000 0.584 37 N N -0.905 117.769 118.700 -0.045 0.000 2.295 37 N HA 0.013 4.753 4.740 0.000 0.000 0.221 37 N C -0.905 174.679 175.510 0.123 0.000 1.129 37 N CA -0.340 52.708 53.050 -0.004 0.000 0.836 37 N CB -0.561 37.733 38.487 -0.321 0.000 1.040 37 N HN 0.511 nan 8.380 nan 0.000 0.494 38 N N 0.697 119.455 118.700 0.097 0.000 2.564 38 N HA 0.184 4.924 4.740 0.000 0.000 0.248 38 N C -0.261 175.331 175.510 0.136 0.000 0.986 38 N CA -0.459 52.664 53.050 0.122 0.000 0.921 38 N CB 0.696 39.237 38.487 0.090 0.000 1.136 38 N HN -0.084 nan 8.380 nan 0.000 0.509 39 L N 3.339 124.663 121.223 0.169 0.000 2.558 39 L HA 0.105 4.445 4.340 0.000 0.000 0.225 39 L C 0.469 177.498 176.870 0.266 0.000 1.128 39 L CA 0.321 55.265 54.840 0.173 0.000 0.868 39 L CB -0.090 42.071 42.059 0.171 0.000 1.006 39 L HN 0.437 nan 8.230 nan 0.000 0.454 40 V N -2.129 117.915 119.914 0.216 0.000 2.406 40 V HA 0.419 4.539 4.120 0.000 0.000 0.272 40 V C 0.056 176.238 176.094 0.147 0.000 1.043 40 V CA -0.679 61.734 62.300 0.188 0.000 0.915 40 V CB 0.663 32.562 31.823 0.128 0.000 0.988 40 V HN 0.240 nan 8.190 nan 0.000 0.466 41 Q N 2.399 122.287 119.800 0.146 0.000 2.427 41 Q HA 0.381 4.721 4.340 0.000 0.000 0.232 41 Q C 0.371 176.419 176.000 0.081 0.000 1.018 41 Q CA -0.705 55.165 55.803 0.113 0.000 0.965 41 Q CB 1.159 29.970 28.738 0.122 0.000 1.232 41 Q HN 0.767 nan 8.270 nan 0.000 0.510 42 D N 0.582 121.022 120.400 0.066 0.000 2.092 42 D HA -0.138 4.502 4.640 0.000 0.000 0.193 42 D C 0.440 176.763 176.300 0.038 0.000 0.994 42 D CA 1.610 55.638 54.000 0.047 0.000 0.828 42 D CB -0.152 40.673 40.800 0.041 0.000 0.963 42 D HN 0.385 nan 8.370 nan 0.000 0.450 43 N N -0.168 118.557 118.700 0.041 0.000 2.327 43 N HA 0.061 4.801 4.740 0.000 0.000 0.231 43 N C -0.825 174.700 175.510 0.026 0.000 1.130 43 N CA 0.078 53.145 53.050 0.028 0.000 0.845 43 N CB 0.716 39.219 38.487 0.027 0.000 1.073 43 N HN -0.081 nan 8.380 nan 0.000 0.496 44 T N 0.972 115.546 114.554 0.035 0.000 2.851 44 T HA 0.144 4.494 4.350 0.000 0.000 0.298 44 T C 0.469 175.140 174.700 -0.049 0.000 0.977 44 T CA -0.178 61.931 62.100 0.015 0.000 1.126 44 T CB 0.874 69.780 68.868 0.064 0.000 0.916 44 T HN 0.166 nan 8.240 nan 0.000 0.529 45 Q N 1.179 120.917 119.800 -0.103 0.000 2.260 45 Q HA 0.594 4.934 4.340 0.000 0.000 0.238 45 Q C 0.686 176.580 176.000 -0.177 0.000 0.948 45 Q CA -0.539 55.191 55.803 -0.121 0.000 0.895 45 Q CB 1.302 29.969 28.738 -0.118 0.000 1.218 45 Q HN 1.012 nan 8.270 nan 0.000 0.470 46 G N 0.715 109.430 108.800 -0.141 0.000 2.612 46 G HA2 -0.164 3.796 3.960 0.000 0.000 0.686 46 G HA3 -0.164 3.796 3.960 0.000 0.000 0.686 46 G C -1.232 173.600 174.900 -0.113 0.000 1.274 46 G CA -0.836 44.171 45.100 -0.156 0.000 0.849 46 G HN 0.671 nan 8.290 nan 0.000 0.595 47 Q N 0.024 119.760 119.800 -0.108 0.000 2.288 47 Q HA 0.715 5.055 4.340 0.000 0.000 0.258 47 Q C 0.325 176.294 176.000 -0.052 0.000 0.957 47 Q CA -0.661 55.100 55.803 -0.069 0.000 0.919 47 Q CB 1.106 29.808 28.738 -0.060 0.000 1.185 47 Q HN 0.506 nan 8.270 nan 0.000 0.408 48 R N 2.400 122.888 120.500 -0.020 0.000 2.679 48 R HA 0.393 4.733 4.340 0.000 0.000 0.268 48 R C -0.038 176.287 176.300 0.042 0.000 1.044 48 R CA 0.210 56.318 56.100 0.014 0.000 1.105 48 R CB 0.132 30.447 30.300 0.026 0.000 0.989 48 R HN 0.832 nan 8.270 nan 0.000 0.447 49 I N -2.506 118.115 120.570 0.085 0.000 3.006 49 I HA 0.568 4.738 4.170 0.000 0.000 0.306 49 I C -0.989 175.238 176.117 0.184 0.000 1.250 49 I CA -1.239 60.152 61.300 0.152 0.000 0.996 49 I CB 2.651 40.792 38.000 0.236 0.000 1.261 49 I HN 0.406 nan 8.210 nan 0.000 0.442 50 R N 3.326 123.952 120.500 0.211 0.000 2.437 50 R HA 0.670 5.010 4.340 0.000 0.000 0.310 50 R C -2.022 174.448 176.300 0.283 0.000 0.955 50 R CA -0.763 55.465 56.100 0.213 0.000 0.851 50 R CB 1.933 32.316 30.300 0.138 0.000 1.161 50 R HN 0.745 nan 8.270 nan 0.000 0.446 51 L N 4.922 126.348 121.223 0.338 0.000 2.287 51 L HA 0.417 4.757 4.340 0.000 0.000 0.287 51 L C -0.883 176.152 176.870 0.274 0.000 1.022 51 L CA 0.099 55.169 54.840 0.383 0.000 0.814 51 L CB 1.219 43.557 42.059 0.464 0.000 1.217 51 L HN 0.794 nan 8.230 nan 0.000 0.420 52 E N 3.500 123.701 120.200 0.002 0.000 2.446 52 E HA 0.948 5.298 4.350 0.000 0.000 0.276 52 E C -0.654 175.476 176.600 -0.783 0.000 0.969 52 E CA -0.865 55.273 56.400 -0.437 0.000 0.800 52 E CB 2.111 31.742 29.700 -0.116 0.000 1.341 52 E HN 0.719 nan 8.360 nan 0.000 0.460 53 G N 0.114 108.122 108.800 -1.321 0.000 2.344 53 G HA2 0.285 4.245 3.960 0.000 0.000 0.282 53 G HA3 0.285 4.245 3.960 0.000 0.000 0.282 53 G C -1.707 172.402 174.900 -1.319 0.000 1.281 53 G CA -0.732 43.745 45.100 -1.038 0.000 0.877 53 G HN 0.512 nan 8.290 nan 0.000 0.494 54 Q N -1.603 117.842 119.800 -0.591 0.000 2.501 54 Q HA 0.669 5.009 4.340 0.000 0.000 0.288 54 Q C -1.405 174.531 176.000 -0.106 0.000 1.051 54 Q CA -0.984 54.541 55.803 -0.463 0.000 0.788 54 Q CB 3.258 31.398 28.738 -0.996 0.000 1.469 54 Q HN 0.469 nan 8.270 nan 0.000 0.416 55 V N 1.701 121.477 119.914 -0.230 0.000 2.444 55 V HA 0.523 4.643 4.120 0.000 0.000 0.294 55 V C -1.189 174.713 176.094 -0.320 0.000 1.022 55 V CA -0.558 61.679 62.300 -0.105 0.000 0.850 55 V CB 0.675 32.493 31.823 -0.009 0.000 0.992 55 V HN 0.522 nan 8.190 nan 0.000 0.426 56 F N 2.777 122.740 119.950 0.021 0.000 2.492 56 F HA 0.602 5.129 4.527 0.000 0.000 0.327 56 F C 0.544 176.352 175.800 0.014 0.000 1.079 56 F CA -0.995 57.011 58.000 0.010 0.000 0.967 56 F CB 1.352 40.346 39.000 -0.009 0.000 1.169 56 F HN 0.664 nan 8.300 nan 0.000 0.472 57 D N 0.323 120.834 120.400 0.185 0.000 2.469 57 D HA 0.263 4.903 4.640 0.000 0.000 0.278 57 D C 1.468 177.827 176.300 0.097 0.000 1.231 57 D CA -0.495 53.568 54.000 0.105 0.000 1.075 57 D CB -0.113 40.723 40.800 0.061 0.000 1.121 57 D HN 0.586 nan 8.370 nan 0.000 0.571 58 G N -1.282 107.551 108.800 0.055 0.000 2.559 58 G HA2 -0.080 3.880 3.960 0.000 0.000 0.216 58 G HA3 -0.080 3.880 3.960 0.000 0.000 0.216 58 G C 1.218 176.137 174.900 0.031 0.000 1.126 58 G CA 0.217 45.339 45.100 0.036 0.000 0.778 58 G HN 0.379 nan 8.290 nan 0.000 0.543 59 L N -0.355 120.895 121.223 0.046 0.000 2.640 59 L HA 0.286 4.627 4.340 0.000 0.000 0.230 59 L C 1.918 178.819 176.870 0.052 0.000 1.123 59 L CA 0.398 55.262 54.840 0.040 0.000 0.900 59 L CB 0.276 42.359 42.059 0.040 0.000 1.146 59 L HN 0.313 nan 8.230 nan 0.000 0.484 60 G N 0.752 109.601 108.800 0.081 0.000 2.143 60 G HA2 -0.258 3.702 3.960 0.000 0.000 0.249 60 G HA3 -0.258 3.702 3.960 0.000 0.000 0.249 60 G C 0.103 175.161 174.900 0.264 0.000 0.981 60 G CA -0.174 44.976 45.100 0.085 0.000 0.665 60 G HN 0.210 nan 8.290 nan 0.000 0.528 61 L N 2.025 123.391 121.223 0.238 0.000 2.307 61 L HA 0.468 4.808 4.340 0.000 0.000 0.282 61 L C -1.538 175.433 176.870 0.169 0.000 1.051 61 L CA -2.329 52.641 54.840 0.217 0.000 0.804 61 L CB 1.547 43.672 42.059 0.109 0.000 1.197 61 L HN -0.052 nan 8.230 nan 0.000 0.431 62 P HA 0.106 nan 4.420 nan 0.000 0.275 62 P C -0.981 176.262 177.300 -0.096 0.000 1.228 62 P CA -0.497 62.443 63.100 -0.268 0.000 0.786 62 P CB 1.047 32.538 31.700 -0.349 0.000 0.927 63 L N 4.292 125.456 121.223 -0.097 0.000 2.281 63 L HA 0.257 4.597 4.340 0.000 0.000 0.285 63 L C 1.821 178.711 176.870 0.032 0.000 1.074 63 L CA 0.500 55.332 54.840 -0.014 0.000 0.817 63 L CB 0.104 42.158 42.059 -0.008 0.000 1.168 63 L HN 0.293 nan 8.230 nan 0.000 0.434 64 R N 1.356 121.898 120.500 0.070 0.000 2.359 64 R HA 0.078 4.418 4.340 0.000 0.000 0.231 64 R C -0.249 176.202 176.300 0.251 0.000 0.913 64 R CA 0.292 56.483 56.100 0.150 0.000 1.075 64 R CB 0.090 30.466 30.300 0.127 0.000 1.087 64 R HN 0.725 nan 8.270 nan 0.000 0.515 65 D N -1.305 119.213 120.400 0.196 0.000 2.620 65 D HA 0.014 4.654 4.640 0.000 0.000 0.260 65 D C -0.021 176.409 176.300 0.217 0.000 1.367 65 D CA -0.352 53.824 54.000 0.293 0.000 0.805 65 D CB 0.070 40.963 40.800 0.155 0.000 1.096 65 D HN -0.135 nan 8.370 nan 0.000 0.488 66 V N 0.630 120.629 119.914 0.143 0.000 2.686 66 V HA 0.487 4.607 4.120 0.000 0.000 0.295 66 V C -0.512 175.598 176.094 0.026 0.000 1.057 66 V CA -0.738 61.593 62.300 0.051 0.000 1.012 66 V CB 1.536 33.357 31.823 -0.003 0.000 1.006 66 V HN 0.334 nan 8.190 nan 0.000 0.477 67 L N 6.884 128.104 121.223 -0.005 0.000 2.341 67 L HA 0.655 4.995 4.340 0.000 0.000 0.278 67 L C -1.054 175.833 176.870 0.028 0.000 1.005 67 L CA -0.505 54.331 54.840 -0.007 0.000 0.818 67 L CB 1.498 43.540 42.059 -0.029 0.000 1.259 67 L HN 0.544 nan 8.230 nan 0.000 0.418 68 I N 3.563 124.132 120.570 -0.002 0.000 2.569 68 I HA 0.531 4.701 4.170 0.000 0.000 0.296 68 I C -0.501 175.729 176.117 0.188 0.000 1.028 68 I CA -0.532 60.770 61.300 0.003 0.000 1.082 68 I CB 1.868 39.749 38.000 -0.199 0.000 1.264 68 I HN 0.687 nan 8.210 nan 0.000 0.429 69 E N 5.108 125.376 120.200 0.113 0.000 2.317 69 E HA 0.712 5.062 4.350 0.000 0.000 0.270 69 E C -1.093 175.430 176.600 -0.128 0.000 0.885 69 E CA -0.751 55.669 56.400 0.034 0.000 0.760 69 E CB 3.591 33.449 29.700 0.263 0.000 1.227 69 E HN 0.581 nan 8.360 nan 0.000 0.434 70 I N -1.834 118.535 120.570 -0.335 0.000 2.828 70 I HA 0.651 4.822 4.170 0.000 0.000 0.302 70 I C -1.227 174.943 176.117 0.088 0.000 1.101 70 I CA -0.884 60.273 61.300 -0.237 0.000 1.031 70 I CB 2.489 40.138 38.000 -0.584 0.000 1.231 70 I HN 0.596 nan 8.210 nan 0.000 0.427 71 W N 6.405 127.712 121.300 0.011 0.000 2.900 71 W HA 0.572 5.233 4.660 0.001 0.000 0.336 71 W C -2.002 174.618 176.519 0.168 0.000 1.064 71 W CA -0.449 56.988 57.345 0.153 0.000 1.237 71 W CB 2.119 31.696 29.460 0.196 0.000 1.391 71 W HN 0.913 nan 8.180 nan 0.000 0.468 72 Q N 3.715 123.209 119.800 -0.509 0.000 2.590 72 Q HA 0.776 5.117 4.340 0.000 0.000 0.295 72 Q C -1.489 174.151 176.000 -0.600 0.000 0.973 72 Q CA -1.014 54.532 55.803 -0.428 0.000 0.768 72 Q CB 1.908 30.530 28.738 -0.192 0.000 1.479 72 Q HN 0.399 nan 8.270 nan 0.000 0.419 73 A N 0.844 123.169 122.820 -0.824 0.000 2.257 73 A HA 0.534 4.854 4.320 0.000 0.000 0.289 73 A C -0.395 176.980 177.584 -0.348 0.000 1.095 73 A CA 0.008 51.495 52.037 -0.918 0.000 0.836 73 A CB 0.139 18.385 19.000 -1.258 0.000 1.111 73 A HN 0.874 nan 8.150 nan 0.000 0.497 74 D N -0.921 119.294 120.400 -0.309 0.000 2.376 74 D HA 0.102 4.742 4.640 0.000 0.000 0.268 74 D C 1.053 177.088 176.300 -0.441 0.000 1.252 74 D CA 0.471 54.177 54.000 -0.490 0.000 1.041 74 D CB -0.526 40.080 40.800 -0.323 0.000 1.109 74 D HN 0.330 nan 8.370 nan 0.000 0.552 75 T N -1.712 112.586 114.554 -0.427 0.000 2.977 75 T HA -0.097 4.253 4.350 0.000 0.000 0.271 75 T C 0.727 175.290 174.700 -0.229 0.000 1.105 75 T CA 0.903 62.817 62.100 -0.309 0.000 1.116 75 T CB -0.528 68.183 68.868 -0.262 0.000 0.878 75 T HN 0.308 nan 8.240 nan 0.000 0.509 76 N N 0.290 118.865 118.700 -0.209 0.000 2.235 76 N HA 0.207 4.947 4.740 0.000 0.000 0.209 76 N C 1.117 176.531 175.510 -0.160 0.000 1.122 76 N CA 0.671 53.628 53.050 -0.154 0.000 0.845 76 N CB 0.667 39.085 38.487 -0.114 0.000 1.004 76 N HN 0.512 nan 8.380 nan 0.000 0.499 77 G N 0.547 109.210 108.800 -0.229 0.000 2.198 77 G HA2 -0.240 3.720 3.960 0.000 0.000 0.257 77 G HA3 -0.240 3.720 3.960 0.000 0.000 0.257 77 G C -0.324 174.417 174.900 -0.265 0.000 1.042 77 G CA 0.099 45.041 45.100 -0.263 0.000 0.791 77 G HN 0.168 nan 8.290 nan 0.000 0.502 78 V N 0.298 120.057 119.914 -0.259 0.000 2.448 78 V HA 0.564 4.684 4.120 0.000 0.000 0.295 78 V C -0.015 175.965 176.094 -0.189 0.000 1.025 78 V CA -1.342 60.868 62.300 -0.149 0.000 0.859 78 V CB 1.357 33.149 31.823 -0.051 0.000 0.988 78 V HN 0.239 nan 8.190 nan 0.000 0.431 79 Y N 5.912 126.212 120.300 0.000 0.000 2.319 79 Y HA 0.325 4.875 4.550 0.001 0.000 0.328 79 Y C -1.564 174.407 175.900 0.118 0.000 1.133 79 Y CA -2.109 55.992 58.100 0.001 0.000 1.265 79 Y CB 1.140 39.660 38.460 0.099 0.000 1.218 79 Y HN 0.431 nan 8.280 nan 0.000 0.508 80 P HA 0.034 nan 4.420 nan 0.000 0.230 80 P C -0.603 176.915 177.300 0.364 0.000 1.791 80 P CA 0.206 63.473 63.100 0.280 0.000 1.020 80 P CB 0.327 32.168 31.700 0.235 0.000 1.977 81 S N 0.991 116.892 115.700 0.335 0.000 2.540 81 S HA 0.202 4.672 4.470 0.000 0.000 0.275 81 S C 1.014 175.705 174.600 0.152 0.000 1.123 81 S CA -0.546 57.806 58.200 0.253 0.000 0.907 81 S CB 1.540 64.938 63.200 0.330 0.000 1.081 81 S HN 0.128 nan 8.310 nan 0.000 0.476 82 Q N 2.248 122.098 119.800 0.083 0.000 2.437 82 Q HA -0.014 4.326 4.340 0.000 0.000 0.210 82 Q C 1.814 177.845 176.000 0.052 0.000 0.972 82 Q CA 1.190 57.026 55.803 0.056 0.000 0.903 82 Q CB -0.150 28.603 28.738 0.025 0.000 0.967 82 Q HN 0.777 nan 8.270 nan 0.000 0.486 83 A N 0.874 123.727 122.820 0.055 0.000 2.169 83 A HA -0.064 4.256 4.320 0.000 0.000 0.212 83 A C 0.721 178.349 177.584 0.074 0.000 1.153 83 A CA 0.019 52.081 52.037 0.041 0.000 0.756 83 A CB 0.091 19.096 19.000 0.008 0.000 0.813 83 A HN 0.194 nan 8.150 nan 0.000 0.471 84 D N 1.095 121.568 120.400 0.123 0.000 2.371 84 D HA 0.077 4.718 4.640 0.000 0.000 0.256 84 D C 0.735 177.094 176.300 0.099 0.000 1.193 84 D CA 1.020 55.111 54.000 0.151 0.000 0.881 84 D CB 0.872 41.798 40.800 0.211 0.000 1.143 84 D HN 0.264 nan 8.370 nan 0.000 0.473 85 T N 0.622 115.227 114.554 0.084 0.000 3.145 85 T HA 0.051 4.401 4.350 0.000 0.000 0.255 85 T C 1.310 176.042 174.700 0.053 0.000 1.039 85 T CA -0.134 62.001 62.100 0.058 0.000 0.928 85 T CB 0.193 69.088 68.868 0.045 0.000 1.029 85 T HN 0.394 nan 8.240 nan 0.000 0.554 86 Q N 1.378 121.216 119.800 0.063 0.000 2.291 86 Q HA 0.159 4.499 4.340 0.000 0.000 0.205 86 Q C 1.352 177.372 176.000 0.034 0.000 0.970 86 Q CA 0.594 56.425 55.803 0.047 0.000 0.876 86 Q CB -0.329 28.438 28.738 0.048 0.000 0.935 86 Q HN 0.792 nan 8.270 nan 0.000 0.455 87 G N 2.534 111.355 108.800 0.036 0.000 2.401 87 G HA2 -0.214 3.746 3.960 0.000 0.000 0.283 87 G HA3 -0.214 3.746 3.960 0.000 0.000 0.283 87 G C -0.334 174.579 174.900 0.022 0.000 1.117 87 G CA -0.132 44.984 45.100 0.027 0.000 1.051 87 G HN 0.340 nan 8.290 nan 0.000 0.510 88 N N -0.632 118.141 118.700 0.122 0.000 3.017 88 N HA -0.129 4.611 4.740 0.000 0.000 0.286 88 N C -0.166 175.499 175.510 0.258 0.000 1.165 88 N CA 1.636 54.773 53.050 0.144 0.000 0.904 88 N CB -0.477 38.071 38.487 0.102 0.000 0.926 88 N HN 0.646 nan 8.380 nan 0.000 0.625 89 F N 0.007 119.987 119.950 0.051 0.000 2.689 89 F HA 0.179 4.706 4.527 0.000 0.000 0.332 89 F C 0.265 176.128 175.800 0.104 0.000 1.209 89 F CA -0.988 57.047 58.000 0.058 0.000 1.028 89 F CB 0.694 39.700 39.000 0.011 0.000 1.291 89 F HN -0.164 nan 8.300 nan 0.000 0.500 90 L N 5.338 126.390 121.223 -0.285 0.000 2.240 90 L HA 0.312 4.653 4.340 0.000 0.000 0.211 90 L C 1.735 178.448 176.870 -0.261 0.000 1.106 90 L CA 2.178 56.938 54.840 -0.133 0.000 0.793 90 L CB -0.636 41.454 42.059 0.051 0.000 0.927 90 L HN 1.038 nan 8.230 nan 0.000 0.446 91 G N -1.947 106.185 108.800 -1.114 0.000 2.184 91 G HA2 -0.361 3.599 3.960 0.000 0.000 0.264 91 G HA3 -0.361 3.599 3.960 0.000 0.000 0.264 91 G C 0.015 174.874 174.900 -0.068 0.000 0.975 91 G CA 0.499 45.046 45.100 -0.922 0.000 0.642 91 G HN 0.424 nan 8.290 nan 0.000 0.536 92 W N 0.311 121.588 121.300 -0.040 0.000 2.844 92 W HA 0.636 5.296 4.660 0.000 0.000 0.340 92 W C 0.121 176.699 176.519 0.097 0.000 1.093 92 W CA -0.015 57.434 57.345 0.172 0.000 1.212 92 W CB 1.745 31.367 29.460 0.269 0.000 1.422 92 W HN 0.702 nan 8.180 nan 0.000 0.515 93 G N 3.432 111.676 108.800 -0.927 0.000 2.704 93 G HA2 0.640 4.600 3.960 0.000 0.000 0.293 93 G HA3 0.640 4.600 3.960 0.000 0.000 0.293 93 G C -2.306 172.053 174.900 -0.901 0.000 1.421 93 G CA -1.163 43.482 45.100 -0.759 0.000 0.870 93 G HN 0.614 nan 8.290 nan 0.000 0.492 94 R N -0.487 119.741 120.500 -0.453 0.000 2.651 94 R HA 0.762 5.103 4.340 0.000 0.000 0.278 94 R C -1.468 174.764 176.300 -0.112 0.000 1.010 94 R CA -0.437 55.558 56.100 -0.174 0.000 0.896 94 R CB 2.437 32.608 30.300 -0.215 0.000 1.211 94 R HN 0.739 nan 8.270 nan 0.000 0.456 95 T N 0.741 115.209 114.554 -0.144 0.000 2.762 95 T HA 0.699 5.049 4.350 0.000 0.000 0.301 95 T C -1.424 173.209 174.700 -0.111 0.000 1.299 95 T CA -0.336 61.612 62.100 -0.254 0.000 1.005 95 T CB 1.672 70.159 68.868 -0.636 0.000 1.377 95 T HN 0.742 nan 8.240 nan 0.000 0.504 96 G N 0.484 109.251 108.800 -0.054 0.000 2.571 96 G HA2 0.708 4.668 3.960 0.000 0.000 0.304 96 G HA3 0.708 4.668 3.960 0.000 0.000 0.304 96 G C -0.369 174.587 174.900 0.094 0.000 1.314 96 G CA -0.107 45.020 45.100 0.044 0.000 0.975 96 G HN 0.972 nan 8.290 nan 0.000 0.485 97 A N 0.900 123.819 122.820 0.166 0.000 2.448 97 A HA 0.451 4.772 4.320 0.000 0.000 0.239 97 A C 0.322 177.987 177.584 0.135 0.000 1.080 97 A CA 0.080 52.243 52.037 0.211 0.000 0.779 97 A CB 0.267 19.396 19.000 0.216 0.000 1.026 97 A HN 0.739 nan 8.150 nan 0.000 0.499 98 D N 0.299 120.774 120.400 0.124 0.000 2.351 98 D HA 0.248 4.888 4.640 0.000 0.000 0.251 98 D C 0.502 176.906 176.300 0.172 0.000 1.137 98 D CA -0.196 53.836 54.000 0.052 0.000 0.879 98 D CB 0.037 40.884 40.800 0.077 0.000 1.181 98 D HN 0.295 nan 8.370 nan 0.000 0.448 99 F N 2.439 122.409 119.950 0.032 0.000 2.192 99 F HA -0.001 4.526 4.527 0.000 0.000 0.301 99 F C 2.291 178.105 175.800 0.024 0.000 1.079 99 F CA 1.340 59.347 58.000 0.011 0.000 1.303 99 F CB -0.923 38.061 39.000 -0.026 0.000 1.024 99 F HN 0.562 nan 8.300 nan 0.000 0.494 100 G N -1.376 107.556 108.800 0.219 0.000 2.486 100 G HA2 -0.087 3.874 3.960 0.000 0.000 0.210 100 G HA3 -0.087 3.874 3.960 0.000 0.000 0.210 100 G C 1.623 176.595 174.900 0.121 0.000 1.168 100 G CA 0.916 46.098 45.100 0.137 0.000 0.820 100 G HN 0.388 nan 8.290 nan 0.000 0.544 101 T N -3.284 111.350 114.554 0.134 0.000 3.040 101 T HA 0.374 4.724 4.350 0.000 0.000 0.252 101 T C 1.969 176.798 174.700 0.215 0.000 1.064 101 T CA 1.160 63.364 62.100 0.174 0.000 1.110 101 T CB 0.240 69.211 68.868 0.173 0.000 0.921 101 T HN 1.407 nan 8.240 nan 0.000 0.480 102 G N 0.733 109.643 108.800 0.184 0.000 2.175 102 G HA2 -0.179 3.781 3.960 0.000 0.000 0.244 102 G HA3 -0.179 3.781 3.960 0.000 0.000 0.244 102 G C -0.115 174.836 174.900 0.085 0.000 0.982 102 G CA -0.217 44.946 45.100 0.105 0.000 0.641 102 G HN 0.512 nan 8.290 nan 0.000 0.527 103 F N 1.687 121.629 119.950 -0.013 0.000 2.429 103 F HA 0.601 5.129 4.527 0.000 0.000 0.348 103 F C 1.237 177.043 175.800 0.011 0.000 1.109 103 F CA -0.108 57.841 58.000 -0.084 0.000 1.232 103 F CB 0.458 39.388 39.000 -0.117 0.000 1.157 103 F HN 0.323 nan 8.300 nan 0.000 0.564 104 W N 1.150 122.492 121.300 0.071 0.000 2.975 104 W HA 0.766 5.426 4.660 0.001 0.000 0.342 104 W C -1.423 175.117 176.519 0.035 0.000 1.168 104 W CA -1.314 56.030 57.345 -0.002 0.000 1.141 104 W CB 1.064 30.501 29.460 -0.038 0.000 1.445 104 W HN 0.591 nan 8.180 nan 0.000 0.560 105 S N 0.232 116.063 115.700 0.218 0.000 2.578 105 S HA 0.764 5.234 4.470 0.000 0.000 0.272 105 S C -1.871 172.713 174.600 -0.025 0.000 1.145 105 S CA -0.773 57.524 58.200 0.162 0.000 0.835 105 S CB 1.880 65.116 63.200 0.060 0.000 1.104 105 S HN 0.400 nan 8.310 nan 0.000 0.458 106 F N 0.818 120.922 119.950 0.257 0.000 2.588 106 F HA 0.560 5.087 4.527 0.000 0.000 0.310 106 F C -0.091 175.796 175.800 0.146 0.000 1.082 106 F CA -0.766 57.342 58.000 0.179 0.000 0.929 106 F CB 2.165 41.273 39.000 0.179 0.000 1.254 106 F HN 0.555 nan 8.300 nan 0.000 0.455 107 N N 1.584 120.460 118.700 0.294 0.000 2.469 107 N HA 0.401 5.141 4.740 0.000 0.000 0.253 107 N C -0.432 175.210 175.510 0.221 0.000 0.970 107 N CA 0.037 53.213 53.050 0.209 0.000 0.940 107 N CB 1.983 40.554 38.487 0.141 0.000 1.128 107 N HN 0.728 nan 8.380 nan 0.000 0.503 108 T N 0.934 115.612 114.554 0.208 0.000 2.590 108 T HA 0.611 4.961 4.350 0.000 0.000 0.282 108 T C -1.301 173.471 174.700 0.121 0.000 0.989 108 T CA -0.297 61.923 62.100 0.200 0.000 1.091 108 T CB 0.893 69.882 68.868 0.203 0.000 1.460 108 T HN 0.145 nan 8.240 nan 0.000 0.499 109 I N 1.607 122.217 120.570 0.067 0.000 2.603 109 I HA 0.506 4.676 4.170 0.000 0.000 0.300 109 I C -0.258 175.775 176.117 -0.139 0.000 1.017 109 I CA -0.809 60.439 61.300 -0.086 0.000 1.098 109 I CB 1.901 39.738 38.000 -0.271 0.000 1.279 109 I HN 0.521 nan 8.210 nan 0.000 0.437 110 K N 7.410 127.684 120.400 -0.210 0.000 2.349 110 K HA 0.308 4.628 4.320 0.000 0.000 0.288 110 K C -2.322 174.071 176.600 -0.345 0.000 1.058 110 K CA -1.339 54.725 56.287 -0.371 0.000 0.953 110 K CB 0.532 32.752 32.500 -0.466 0.000 0.997 110 K HN 0.282 nan 8.250 nan 0.000 0.477 111 P HA 0.051 nan 4.420 nan 0.000 0.272 111 P C -0.178 176.954 177.300 -0.279 0.000 1.223 111 P CA -0.299 62.617 63.100 -0.306 0.000 0.784 111 P CB 0.963 32.487 31.700 -0.293 0.000 0.923 112 G N 0.874 109.511 108.800 -0.272 0.000 2.504 112 G HA2 0.478 4.439 3.960 0.000 0.000 0.288 112 G HA3 0.478 4.439 3.960 0.000 0.000 0.288 112 G C -0.341 174.458 174.900 -0.169 0.000 1.182 112 G CA -0.510 44.469 45.100 -0.201 0.000 0.894 112 G HN 0.657 nan 8.290 nan 0.000 0.521 113 A N -0.351 122.412 122.820 -0.095 0.000 2.520 113 A HA 0.466 4.786 4.320 0.000 0.000 0.245 113 A C 0.179 177.736 177.584 -0.045 0.000 1.072 113 A CA 0.001 52.017 52.037 -0.035 0.000 0.761 113 A CB 0.255 19.255 19.000 0.000 0.000 1.004 113 A HN 0.756 nan 8.150 nan 0.000 0.499 114 V N 4.991 124.908 119.914 0.005 0.000 2.547 114 V HA 0.351 4.471 4.120 0.000 0.000 0.299 114 V C -2.233 173.914 176.094 0.088 0.000 1.040 114 V CA -1.733 60.586 62.300 0.033 0.000 0.913 114 V CB 1.701 33.572 31.823 0.080 0.000 0.992 114 V HN 0.779 nan 8.190 nan 0.000 0.449 115 P HA 0.201 nan 4.420 nan 0.000 0.265 115 P C 0.172 177.521 177.300 0.082 0.000 1.193 115 P CA 0.466 63.607 63.100 0.068 0.000 0.765 115 P CB 0.538 32.273 31.700 0.058 0.000 0.823 116 G N 2.709 111.545 108.800 0.059 0.000 2.568 116 G HA2 0.421 4.381 3.960 0.000 0.000 0.293 116 G HA3 0.421 4.381 3.960 0.000 0.000 0.293 116 G C -0.484 174.434 174.900 0.031 0.000 1.347 116 G CA -0.847 44.281 45.100 0.046 0.000 1.039 116 G HN 0.345 nan 8.290 nan 0.000 0.523 117 R N -0.335 120.174 120.500 0.016 0.000 2.615 117 R HA 0.292 4.632 4.340 0.000 0.000 0.270 117 R C 0.009 176.313 176.300 0.008 0.000 1.081 117 R CA -0.214 55.891 56.100 0.009 0.000 1.154 117 R CB 0.354 30.653 30.300 -0.002 0.000 1.063 117 R HN 0.583 nan 8.270 nan 0.000 0.519 118 K N 0.722 121.125 120.400 0.007 0.000 3.156 118 K HA -0.248 4.072 4.320 0.000 0.000 0.266 118 K C 0.530 177.134 176.600 0.007 0.000 0.966 118 K CA 0.576 56.866 56.287 0.005 0.000 0.719 118 K CB -1.794 30.706 32.500 0.001 0.000 1.333 118 K HN 1.156 nan 8.250 nan 0.000 0.468 119 G N -0.223 108.584 108.800 0.011 0.000 2.187 119 G HA2 -0.402 3.558 3.960 0.000 0.000 0.261 119 G HA3 -0.402 3.558 3.960 0.000 0.000 0.261 119 G C 0.215 175.123 174.900 0.013 0.000 1.000 119 G CA 0.698 45.806 45.100 0.012 0.000 0.718 119 G HN 0.878 nan 8.290 nan 0.000 0.519 120 S N -1.204 114.506 115.700 0.015 0.000 2.681 120 S HA 0.798 5.268 4.470 0.000 0.000 0.270 120 S C -0.011 174.605 174.600 0.027 0.000 1.209 120 S CA 0.273 58.483 58.200 0.017 0.000 0.988 120 S CB 2.139 65.346 63.200 0.012 0.000 1.006 120 S HN 0.574 nan 8.310 nan 0.000 0.558 121 T N 1.807 116.380 114.554 0.031 0.000 2.841 121 T HA 0.399 4.749 4.350 0.000 0.000 0.285 121 T C -0.729 174.008 174.700 0.062 0.000 0.991 121 T CA -0.593 61.533 62.100 0.043 0.000 0.966 121 T CB 1.307 70.195 68.868 0.035 0.000 0.962 121 T HN 0.641 nan 8.240 nan 0.000 0.438 122 Q N 1.416 121.271 119.800 0.091 0.000 2.259 122 Q HA 0.654 4.995 4.340 0.000 0.000 0.246 122 Q C 0.110 176.216 176.000 0.178 0.000 0.920 122 Q CA -0.813 55.069 55.803 0.131 0.000 0.895 122 Q CB 1.231 30.069 28.738 0.166 0.000 1.220 122 Q HN 0.796 nan 8.270 nan 0.000 0.439 123 A N 3.091 126.053 122.820 0.237 0.000 2.366 123 A HA 0.366 4.686 4.320 0.000 0.000 0.249 123 A C -2.216 175.564 177.584 0.326 0.000 1.084 123 A CA -1.250 50.947 52.037 0.267 0.000 0.794 123 A CB -0.335 18.864 19.000 0.331 0.000 1.034 123 A HN 0.427 nan 8.150 nan 0.000 0.491 124 P HA 0.183 nan 4.420 nan 0.000 0.265 124 P C -0.611 176.803 177.300 0.189 0.000 1.193 124 P CA 0.919 64.106 63.100 0.144 0.000 0.765 124 P CB 0.292 32.034 31.700 0.069 0.000 0.823 125 H N 1.371 120.383 119.070 -0.097 0.000 3.014 125 H HA 0.532 5.088 4.556 0.000 0.000 0.337 125 H C -1.573 173.615 175.328 -0.233 0.000 1.320 125 H CA -0.961 54.849 56.048 -0.397 0.000 1.128 125 H CB 0.609 29.838 29.762 -0.888 0.000 1.862 125 H HN 0.169 nan 8.280 nan 0.000 0.536 126 I N 1.519 121.925 120.570 -0.274 0.000 2.465 126 I HA 0.210 4.380 4.170 0.000 0.000 0.291 126 I C -0.059 176.016 176.117 -0.070 0.000 1.014 126 I CA -0.670 60.518 61.300 -0.186 0.000 1.093 126 I CB 2.114 40.008 38.000 -0.178 0.000 1.267 126 I HN 0.430 nan 8.210 nan 0.000 0.431 127 S N 6.594 122.332 115.700 0.062 0.000 2.523 127 S HA 0.557 5.027 4.470 0.000 0.000 0.275 127 S C -0.471 174.204 174.600 0.124 0.000 1.281 127 S CA -0.389 57.914 58.200 0.173 0.000 1.050 127 S CB 0.885 64.270 63.200 0.308 0.000 0.937 127 S HN 0.400 nan 8.310 nan 0.000 0.492 128 L N 4.489 125.784 121.223 0.121 0.000 2.401 128 L HA 0.744 5.084 4.340 0.000 0.000 0.266 128 L C -1.277 175.636 176.870 0.071 0.000 0.991 128 L CA -0.750 54.118 54.840 0.047 0.000 0.818 128 L CB 1.482 43.536 42.059 -0.008 0.000 1.321 128 L HN 0.681 nan 8.230 nan 0.000 0.413 129 I N 4.071 124.619 120.570 -0.038 0.000 2.647 129 I HA 0.494 4.664 4.170 0.000 0.000 0.295 129 I C -1.280 174.622 176.117 -0.359 0.000 1.078 129 I CA -0.784 60.372 61.300 -0.240 0.000 1.048 129 I CB 1.997 39.801 38.000 -0.328 0.000 1.239 129 I HN 0.444 nan 8.210 nan 0.000 0.421 130 I N 6.839 127.098 120.570 -0.519 0.000 2.404 130 I HA 0.420 4.590 4.170 0.000 0.000 0.293 130 I C -1.055 174.691 176.117 -0.618 0.000 0.992 130 I CA -0.370 60.674 61.300 -0.427 0.000 1.149 130 I CB 1.205 39.040 38.000 -0.276 0.000 1.315 130 I HN 0.366 nan 8.210 nan 0.000 0.446 131 F N 3.781 123.661 119.950 -0.116 0.000 2.565 131 F HA 0.839 5.365 4.527 -0.000 0.000 0.313 131 F C 0.240 175.981 175.800 -0.099 0.000 1.091 131 F CA -0.528 57.409 58.000 -0.106 0.000 0.915 131 F CB 2.228 41.178 39.000 -0.082 0.000 1.208 131 F HN 0.626 nan 8.300 nan 0.000 0.453 132 A N 2.094 124.975 122.820 0.101 0.000 2.489 132 A HA 0.554 4.874 4.320 0.000 0.000 0.293 132 A C -1.165 176.417 177.584 -0.003 0.000 1.004 132 A CA -1.075 50.978 52.037 0.028 0.000 0.626 132 A CB 1.028 20.029 19.000 0.002 0.000 1.345 132 A HN 0.803 nan 8.150 nan 0.000 0.447 133 R N 0.150 120.633 120.500 -0.027 0.000 2.585 133 R HA 0.375 4.715 4.340 0.000 0.000 0.275 133 R C 1.278 177.553 176.300 -0.041 0.000 1.018 133 R CA 2.065 58.134 56.100 -0.051 0.000 1.072 133 R CB 0.027 30.278 30.300 -0.082 0.000 0.953 133 R HN 2.499 nan 8.270 nan 0.000 0.419 134 G N 3.707 112.483 108.800 -0.041 0.000 2.253 134 G HA2 -0.273 3.687 3.960 0.000 0.000 0.251 134 G HA3 -0.273 3.687 3.960 0.000 0.000 0.251 134 G C 0.195 175.067 174.900 -0.047 0.000 0.998 134 G CA 0.214 45.290 45.100 -0.040 0.000 0.621 134 G HN 0.570 nan 8.290 nan 0.000 0.524 135 I N 2.050 122.591 120.570 -0.048 0.000 2.307 135 I HA 0.252 4.422 4.170 0.000 0.000 0.289 135 I C 0.960 177.054 176.117 -0.038 0.000 1.021 135 I CA -0.880 60.379 61.300 -0.069 0.000 1.224 135 I CB 1.192 39.135 38.000 -0.095 0.000 1.376 135 I HN -0.026 nan 8.210 nan 0.000 0.470 136 N N 6.292 124.966 118.700 -0.043 0.000 2.270 136 N HA 0.096 4.836 4.740 0.000 0.000 0.181 136 N C 0.236 175.745 175.510 -0.002 0.000 1.016 136 N CA 1.221 54.259 53.050 -0.019 0.000 0.870 136 N CB 0.327 38.800 38.487 -0.023 0.000 0.979 136 N HN 0.471 nan 8.380 nan 0.000 0.431 137 I N -0.353 120.199 120.570 -0.030 0.000 2.533 137 I HA 0.300 4.470 4.170 0.000 0.000 0.290 137 I C 0.436 176.484 176.117 -0.115 0.000 1.056 137 I CA -1.248 60.041 61.300 -0.019 0.000 1.057 137 I CB 2.159 40.146 38.000 -0.021 0.000 1.240 137 I HN -0.154 nan 8.210 nan 0.000 0.423 138 G N 6.177 114.903 108.800 -0.123 0.000 2.224 138 G HA2 0.231 4.191 3.960 0.000 0.000 0.239 138 G HA3 0.231 4.191 3.960 0.000 0.000 0.239 138 G C -0.292 174.246 174.900 -0.603 0.000 1.240 138 G CA -0.224 44.519 45.100 -0.595 0.000 0.896 138 G HN 0.483 nan 8.290 nan 0.000 0.496 139 L N 3.644 124.493 121.223 -0.623 0.000 2.276 139 L HA 0.269 4.609 4.340 0.000 0.000 0.286 139 L C 0.305 176.970 176.870 -0.341 0.000 1.061 139 L CA -0.766 53.765 54.840 -0.514 0.000 0.807 139 L CB 0.752 42.328 42.059 -0.804 0.000 1.177 139 L HN 0.506 nan 8.230 nan 0.000 0.429 140 H N 1.776 120.872 119.070 0.043 0.000 2.467 140 H HA 0.492 5.048 4.556 -0.000 0.000 0.331 140 H C -0.169 175.371 175.328 0.354 0.000 1.120 140 H CA -0.082 56.073 56.048 0.178 0.000 1.270 140 H CB 2.220 32.104 29.762 0.203 0.000 1.466 140 H HN 0.526 nan 8.280 nan 0.000 0.504 141 T N 1.858 116.686 114.554 0.457 0.000 2.711 141 T HA 0.460 4.810 4.350 0.000 0.000 0.302 141 T C -1.087 173.836 174.700 0.372 0.000 1.373 141 T CA -0.775 61.553 62.100 0.380 0.000 1.000 141 T CB 1.727 70.736 68.868 0.236 0.000 1.483 141 T HN 0.625 nan 8.240 nan 0.000 0.499 142 R N 0.620 121.323 120.500 0.339 0.000 2.795 142 R HA 0.739 5.079 4.340 0.000 0.000 0.275 142 R C -1.496 174.730 176.300 -0.124 0.000 0.981 142 R CA -0.853 55.329 56.100 0.136 0.000 0.917 142 R CB 2.395 32.801 30.300 0.177 0.000 1.202 142 R HN 0.395 nan 8.270 nan 0.000 0.469 143 V N 3.284 122.926 119.914 -0.454 0.000 2.357 143 V HA 0.390 4.510 4.120 0.000 0.000 0.284 143 V C -0.981 174.594 176.094 -0.864 0.000 1.018 143 V CA -0.682 61.108 62.300 -0.851 0.000 0.841 143 V CB 0.777 32.008 31.823 -0.987 0.000 0.991 143 V HN 0.588 nan 8.190 nan 0.000 0.437 144 Y N 3.628 123.542 120.300 -0.644 0.000 2.596 144 Y HA 0.732 5.282 4.550 0.000 0.000 0.326 144 Y C -0.253 175.166 175.900 -0.802 0.000 1.167 144 Y CA -1.024 56.743 58.100 -0.556 0.000 1.246 144 Y CB 1.537 39.897 38.460 -0.167 0.000 1.347 144 Y HN 0.493 nan 8.280 nan 0.000 0.515 145 F N 0.665 120.644 119.950 0.048 0.000 2.482 145 F HA 0.225 4.752 4.527 0.000 0.000 0.331 145 F C 0.972 176.857 175.800 0.142 0.000 1.115 145 F CA -1.258 56.736 58.000 -0.011 0.000 0.955 145 F CB 1.072 39.921 39.000 -0.253 0.000 1.136 145 F HN 0.554 nan 8.300 nan 0.000 0.452 146 D N 0.571 121.184 120.400 0.355 0.000 2.263 146 D HA -0.205 4.435 4.640 0.000 0.000 0.208 146 D C 0.935 177.372 176.300 0.228 0.000 0.971 146 D CA 1.229 55.380 54.000 0.251 0.000 0.867 146 D CB -0.425 40.505 40.800 0.217 0.000 0.929 146 D HN 0.615 nan 8.370 nan 0.000 0.492 147 D N 0.084 120.661 120.400 0.294 0.000 2.336 147 D HA -0.080 4.560 4.640 0.000 0.000 0.229 147 D C 0.406 176.802 176.300 0.160 0.000 1.061 147 D CA 0.124 54.245 54.000 0.200 0.000 0.875 147 D CB -0.206 40.715 40.800 0.203 0.000 0.904 147 D HN 0.128 nan 8.370 nan 0.000 0.525 148 E N 0.158 120.470 120.200 0.186 0.000 2.815 148 E HA 0.321 4.671 4.350 0.000 0.000 0.211 148 E C 1.179 177.853 176.600 0.123 0.000 1.004 148 E CA -0.290 56.200 56.400 0.149 0.000 1.173 148 E CB 0.902 30.721 29.700 0.198 0.000 1.163 148 E HN 0.277 nan 8.360 nan 0.000 0.449 149 A N 0.898 123.779 122.820 0.100 0.000 1.927 149 A HA -0.278 4.042 4.320 0.000 0.000 0.220 149 A C 2.147 179.761 177.584 0.050 0.000 1.185 149 A CA 2.026 54.105 52.037 0.070 0.000 0.639 149 A CB -0.152 18.884 19.000 0.059 0.000 0.820 149 A HN 0.207 nan 8.150 nan 0.000 0.451 150 E N 0.062 120.291 120.200 0.048 0.000 2.077 150 E HA -0.052 4.298 4.350 0.000 0.000 0.193 150 E C 2.026 178.649 176.600 0.038 0.000 0.989 150 E CA 1.681 58.102 56.400 0.036 0.000 0.800 150 E CB -0.510 29.209 29.700 0.031 0.000 0.746 150 E HN 0.483 nan 8.360 nan 0.000 0.452 151 A N 0.631 123.486 122.820 0.057 0.000 1.897 151 A HA -0.147 4.173 4.320 0.000 0.000 0.215 151 A C 1.974 179.600 177.584 0.069 0.000 1.181 151 A CA 1.490 53.569 52.037 0.069 0.000 0.620 151 A CB -0.624 18.433 19.000 0.095 0.000 0.821 151 A HN 0.262 nan 8.150 nan 0.000 0.443 152 N N 0.836 119.577 118.700 0.067 0.000 2.120 152 N HA -0.128 4.612 4.740 0.000 0.000 0.188 152 N C 1.833 177.316 175.510 -0.045 0.000 1.024 152 N CA 1.531 54.580 53.050 -0.002 0.000 0.852 152 N CB -0.614 37.860 38.487 -0.022 0.000 1.003 152 N HN 0.463 nan 8.380 nan 0.000 0.424 153 A N 1.019 123.830 122.820 -0.015 0.000 2.024 153 A HA -0.120 4.200 4.320 0.000 0.000 0.220 153 A C 1.862 179.434 177.584 -0.020 0.000 1.164 153 A CA 1.380 53.405 52.037 -0.021 0.000 0.643 153 A CB -0.197 18.800 19.000 -0.005 0.000 0.806 153 A HN 0.291 nan 8.150 nan 0.000 0.451 154 K N -0.442 119.954 120.400 -0.007 0.000 2.358 154 K HA 0.086 4.406 4.320 0.000 0.000 0.197 154 K C -0.386 176.212 176.600 -0.002 0.000 1.025 154 K CA -0.001 56.285 56.287 -0.003 0.000 1.104 154 K CB 0.194 32.700 32.500 0.010 0.000 0.855 154 K HN 0.507 nan 8.250 nan 0.000 0.531 155 D N 1.642 122.035 120.400 -0.011 0.000 2.417 155 D HA 0.005 4.645 4.640 0.000 0.000 0.250 155 D C -1.781 174.501 176.300 -0.030 0.000 1.166 155 D CA -1.698 52.301 54.000 -0.002 0.000 0.881 155 D CB 1.282 42.074 40.800 -0.015 0.000 1.164 155 D HN -0.160 nan 8.370 nan 0.000 0.467 156 P HA -0.164 nan 4.420 nan 0.000 0.215 156 P C 1.331 178.602 177.300 -0.049 0.000 1.157 156 P CA 0.460 63.542 63.100 -0.030 0.000 0.863 156 P CB 0.226 31.912 31.700 -0.023 0.000 0.787 157 V N -0.403 119.474 119.914 -0.062 0.000 2.270 157 V HA -0.217 3.903 4.120 0.000 0.000 0.245 157 V C 2.470 178.543 176.094 -0.036 0.000 1.043 157 V CA 1.628 63.872 62.300 -0.093 0.000 1.014 157 V CB -1.292 30.428 31.823 -0.171 0.000 0.645 157 V HN 0.057 nan 8.190 nan 0.000 0.447 158 L N 0.406 121.579 121.223 -0.084 0.000 2.079 158 L HA -0.198 4.142 4.340 0.000 0.000 0.210 158 L C 2.202 179.039 176.870 -0.056 0.000 1.081 158 L CA 1.500 56.270 54.840 -0.116 0.000 0.752 158 L CB -0.655 41.211 42.059 -0.321 0.000 0.896 158 L HN 0.441 nan 8.230 nan 0.000 0.433 159 N N -0.546 118.119 118.700 -0.059 0.000 2.515 159 N HA -0.077 4.663 4.740 0.000 0.000 0.185 159 N C 1.835 177.320 175.510 -0.041 0.000 1.109 159 N CA 1.150 54.171 53.050 -0.048 0.000 0.903 159 N CB 0.127 38.586 38.487 -0.047 0.000 0.969 159 N HN 0.354 nan 8.380 nan 0.000 0.450 160 S N -0.182 115.504 115.700 -0.023 0.000 2.558 160 S HA 0.157 4.627 4.470 0.000 0.000 0.217 160 S C 0.767 175.367 174.600 0.001 0.000 0.975 160 S CA -0.240 57.949 58.200 -0.018 0.000 0.912 160 S CB -0.167 63.027 63.200 -0.010 0.000 0.776 160 S HN 0.110 nan 8.310 nan 0.000 0.526 161 I N 3.315 123.904 120.570 0.031 0.000 2.291 161 I HA 0.145 4.315 4.170 0.000 0.000 0.292 161 I C 1.516 177.586 176.117 -0.078 0.000 1.064 161 I CA -0.369 60.969 61.300 0.065 0.000 1.269 161 I CB 1.055 39.144 38.000 0.149 0.000 1.418 161 I HN 0.432 nan 8.210 nan 0.000 0.485 162 E N 5.823 125.830 120.200 -0.321 0.000 2.268 162 E HA -0.136 4.214 4.350 0.000 0.000 0.195 162 E C -0.069 176.239 176.600 -0.487 0.000 0.995 162 E CA 0.680 56.775 56.400 -0.508 0.000 0.836 162 E CB 0.168 29.395 29.700 -0.787 0.000 0.763 162 E HN 0.502 nan 8.360 nan 0.000 0.491 163 W N 1.384 122.684 121.300 0.001 0.000 2.072 163 W HA 0.498 5.157 4.660 -0.000 0.000 0.413 163 W C 0.977 177.488 176.519 -0.013 0.000 0.865 163 W CA -0.512 56.829 57.345 -0.007 0.000 1.579 163 W CB 0.081 29.536 29.460 -0.009 0.000 1.720 163 W HN 0.172 nan 8.180 nan 0.000 0.301 164 A N 2.142 125.012 122.820 0.084 0.000 1.927 164 A HA -0.308 4.012 4.320 0.000 0.000 0.220 164 A C 2.161 179.781 177.584 0.060 0.000 1.185 164 A CA 2.877 54.942 52.037 0.047 0.000 0.639 164 A CB -0.918 18.089 19.000 0.012 0.000 0.820 164 A HN 0.522 nan 8.150 nan 0.000 0.451 165 T N -2.309 112.293 114.554 0.080 0.000 2.977 165 T HA -0.125 4.225 4.350 0.000 0.000 0.271 165 T C 1.689 176.416 174.700 0.044 0.000 1.105 165 T CA 1.310 63.443 62.100 0.054 0.000 1.116 165 T CB -0.379 68.520 68.868 0.052 0.000 0.878 165 T HN 0.616 nan 8.240 nan 0.000 0.509 166 R N 0.590 121.132 120.500 0.071 0.000 2.240 166 R HA 0.228 4.568 4.340 0.000 0.000 0.203 166 R C 2.736 179.047 176.300 0.018 0.000 1.011 166 R CA 0.222 56.343 56.100 0.035 0.000 1.007 166 R CB -0.131 30.203 30.300 0.057 0.000 0.911 166 R HN 0.418 nan 8.270 nan 0.000 0.468 167 R N 1.540 122.056 120.500 0.027 0.000 2.105 167 R HA -0.216 4.124 4.340 0.000 0.000 0.239 167 R C 2.368 178.664 176.300 -0.007 0.000 1.135 167 R CA 1.948 58.047 56.100 -0.003 0.000 0.967 167 R CB -0.320 29.964 30.300 -0.026 0.000 0.861 167 R HN 0.442 nan 8.270 nan 0.000 0.442 168 Q N 0.514 120.319 119.800 0.008 0.000 2.226 168 Q HA -0.127 4.214 4.340 0.000 0.000 0.204 168 Q C 1.604 177.638 176.000 0.057 0.000 0.975 168 Q CA 1.818 57.638 55.803 0.028 0.000 0.866 168 Q CB -0.494 28.259 28.738 0.025 0.000 0.915 168 Q HN 0.333 nan 8.270 nan 0.000 0.440 169 T N -1.036 113.537 114.554 0.032 0.000 2.977 169 T HA -0.020 4.330 4.350 0.000 0.000 0.271 169 T C 1.532 176.336 174.700 0.174 0.000 1.105 169 T CA 0.693 62.812 62.100 0.033 0.000 1.116 169 T CB -0.174 68.657 68.868 -0.063 0.000 0.878 169 T HN 0.338 nan 8.240 nan 0.000 0.509 170 L N 0.896 122.232 121.223 0.189 0.000 2.607 170 L HA 0.340 4.680 4.340 0.000 0.000 0.228 170 L C -0.086 176.941 176.870 0.262 0.000 1.123 170 L CA -0.295 54.731 54.840 0.310 0.000 0.890 170 L CB 0.417 42.621 42.059 0.242 0.000 1.103 170 L HN 0.146 nan 8.230 nan 0.000 0.468 171 V N 0.911 120.960 119.914 0.226 0.000 2.350 171 V HA 0.491 4.611 4.120 0.000 0.000 0.276 171 V C 0.621 176.854 176.094 0.231 0.000 1.028 171 V CA -0.705 61.689 62.300 0.156 0.000 0.860 171 V CB 1.170 33.063 31.823 0.117 0.000 0.990 171 V HN 0.199 nan 8.190 nan 0.000 0.453 172 A N 5.591 128.499 122.820 0.148 0.000 2.322 172 A HA 0.567 4.887 4.320 0.000 0.000 0.269 172 A C 0.179 177.980 177.584 0.361 0.000 1.094 172 A CA -0.474 51.748 52.037 0.308 0.000 0.807 172 A CB 0.401 19.515 19.000 0.190 0.000 1.047 172 A HN 0.803 nan 8.150 nan 0.000 0.487 173 K N 1.137 121.736 120.400 0.332 0.000 2.211 173 K HA 0.306 4.626 4.320 0.000 0.000 0.275 173 K C -0.037 176.668 176.600 0.175 0.000 1.024 173 K CA -0.440 55.994 56.287 0.245 0.000 0.887 173 K CB 1.663 34.253 32.500 0.150 0.000 1.084 173 K HN 0.724 nan 8.250 nan 0.000 0.463 174 R N 2.589 123.122 120.500 0.055 0.000 2.438 174 R HA 0.082 4.422 4.340 0.000 0.000 0.287 174 R C -0.582 175.609 176.300 -0.181 0.000 1.077 174 R CA 0.358 56.257 56.100 -0.334 0.000 1.034 174 R CB 0.635 30.732 30.300 -0.339 0.000 0.993 174 R HN 0.657 nan 8.270 nan 0.000 0.459 175 E N 2.206 122.273 120.200 -0.221 0.000 2.445 175 E HA 0.248 4.598 4.350 0.000 0.000 0.273 175 E C -1.265 175.265 176.600 -0.117 0.000 0.961 175 E CA -0.897 55.438 56.400 -0.109 0.000 0.807 175 E CB 2.183 31.852 29.700 -0.053 0.000 1.362 175 E HN 0.535 nan 8.360 nan 0.000 0.453 176 E N 1.167 121.327 120.200 -0.067 0.000 3.074 176 E HA 0.205 4.555 4.350 0.000 0.000 0.287 176 E C -1.289 175.291 176.600 -0.034 0.000 1.194 176 E CA -0.416 55.951 56.400 -0.055 0.000 0.836 176 E CB 0.919 30.588 29.700 -0.051 0.000 1.468 176 E HN 0.059 nan 8.360 nan 0.000 0.383 177 R N 2.210 122.693 120.500 -0.028 0.000 2.606 177 R HA 0.035 4.375 4.340 0.000 0.000 0.276 177 R C 0.182 176.472 176.300 -0.017 0.000 1.416 177 R CA 0.581 56.669 56.100 -0.020 0.000 1.064 177 R CB -0.736 29.554 30.300 -0.016 0.000 1.117 177 R HN 0.652 nan 8.270 nan 0.000 0.543 178 D N 0.667 121.057 120.400 -0.017 0.000 4.744 178 D HA -0.221 4.419 4.640 0.000 0.000 0.141 178 D C 0.932 177.223 176.300 -0.015 0.000 0.668 178 D CA 2.119 56.110 54.000 -0.014 0.000 1.194 178 D CB -1.361 39.432 40.800 -0.012 0.000 0.713 178 D HN 0.480 nan 8.370 nan 0.000 0.567 179 G N 0.081 108.874 108.800 -0.013 0.000 3.079 179 G HA2 0.304 4.264 3.960 0.000 0.000 0.233 179 G HA3 0.304 4.264 3.960 0.000 0.000 0.233 179 G C -0.176 174.716 174.900 -0.013 0.000 1.062 179 G CA 0.153 45.246 45.100 -0.013 0.000 0.809 179 G HN 0.384 nan 8.290 nan 0.000 0.535 180 E N 0.579 120.772 120.200 -0.011 0.000 2.283 180 E HA 0.403 4.753 4.350 0.000 0.000 0.278 180 E C -0.710 175.878 176.600 -0.021 0.000 1.027 180 E CA -0.476 55.921 56.400 -0.006 0.000 0.843 180 E CB 2.610 32.313 29.700 0.005 0.000 1.062 180 E HN -0.100 nan 8.360 nan 0.000 0.401 181 V N 3.659 123.561 119.914 -0.020 0.000 2.461 181 V HA 0.182 4.302 4.120 0.000 0.000 0.275 181 V C -0.091 175.977 176.094 -0.043 0.000 1.047 181 V CA -0.426 61.834 62.300 -0.065 0.000 0.955 181 V CB 1.238 33.029 31.823 -0.053 0.000 0.988 181 V HN 0.367 nan 8.190 nan 0.000 0.471 182 V N 5.645 125.489 119.914 -0.117 0.000 2.531 182 V HA 0.450 4.570 4.120 0.000 0.000 0.301 182 V C -1.184 174.849 176.094 -0.102 0.000 1.034 182 V CA -0.787 61.498 62.300 -0.026 0.000 0.865 182 V CB 1.818 33.645 31.823 0.007 0.000 0.995 182 V HN 0.734 nan 8.190 nan 0.000 0.424 183 Y N 3.468 123.859 120.300 0.151 0.000 2.331 183 Y HA 0.655 5.205 4.550 0.000 0.000 0.338 183 Y C 0.387 176.385 175.900 0.164 0.000 0.976 183 Y CA -0.545 57.667 58.100 0.187 0.000 1.137 183 Y CB 1.480 40.109 38.460 0.283 0.000 1.172 183 Y HN 0.549 nan 8.280 nan 0.000 0.478 184 R N 3.392 124.053 120.500 0.269 0.000 2.254 184 R HA 0.405 4.746 4.340 0.000 0.000 0.318 184 R C -2.055 174.429 176.300 0.308 0.000 1.031 184 R CA -0.540 55.678 56.100 0.197 0.000 0.905 184 R CB 0.041 30.419 30.300 0.130 0.000 1.050 184 R HN 0.520 nan 8.270 nan 0.000 0.456 185 F N 4.478 124.472 119.950 0.073 0.000 2.610 185 F HA 0.392 4.919 4.527 0.000 0.000 0.355 185 F C -1.213 174.703 175.800 0.194 0.000 1.140 185 F CA -1.113 56.981 58.000 0.157 0.000 1.037 185 F CB 1.178 40.330 39.000 0.253 0.000 1.287 185 F HN 0.527 nan 8.300 nan 0.000 0.457 186 D N 6.741 127.010 120.400 -0.218 0.000 2.198 186 D HA 0.410 5.050 4.640 0.000 0.000 0.245 186 D C -0.057 176.051 176.300 -0.320 0.000 1.079 186 D CA 0.095 54.027 54.000 -0.113 0.000 0.854 186 D CB 2.282 43.130 40.800 0.080 0.000 1.148 186 D HN 0.407 nan 8.370 nan 0.000 0.456 187 I N 2.259 122.774 120.570 -0.092 0.000 2.377 187 I HA 0.315 4.485 4.170 0.000 0.000 0.293 187 I C 0.463 176.653 176.117 0.121 0.000 0.987 187 I CA -0.641 60.599 61.300 -0.100 0.000 1.185 187 I CB 1.273 39.283 38.000 0.017 0.000 1.341 187 I HN -0.037 nan 8.210 nan 0.000 0.455 188 R N 6.175 126.706 120.500 0.051 0.000 2.337 188 R HA 0.457 4.797 4.340 0.000 0.000 0.319 188 R C 0.591 176.981 176.300 0.149 0.000 0.954 188 R CA -0.518 55.650 56.100 0.113 0.000 0.840 188 R CB 1.739 32.040 30.300 0.002 0.000 1.164 188 R HN 0.687 nan 8.270 nan 0.000 0.472 189 I N 0.777 121.477 120.570 0.217 0.000 2.394 189 I HA -0.184 3.987 4.170 0.000 0.000 0.251 189 I C 1.066 177.291 176.117 0.180 0.000 1.136 189 I CA 1.421 62.883 61.300 0.270 0.000 1.425 189 I CB 0.108 38.178 38.000 0.117 0.000 1.079 189 I HN 0.513 nan 8.210 nan 0.000 0.425 190 Q N -1.042 118.817 119.800 0.098 0.000 2.605 190 Q HA 0.487 4.827 4.340 0.000 0.000 0.296 190 Q C -0.073 175.936 176.000 0.016 0.000 1.056 190 Q CA -0.043 55.789 55.803 0.049 0.000 0.778 190 Q CB 2.465 31.222 28.738 0.033 0.000 1.497 190 Q HN 0.263 nan 8.270 nan 0.000 0.443 191 G N 1.018 109.814 108.800 -0.006 0.000 2.553 191 G HA2 -0.259 3.701 3.960 0.000 0.000 0.242 191 G HA3 -0.259 3.701 3.960 0.000 0.000 0.242 191 G C -0.870 174.005 174.900 -0.041 0.000 1.277 191 G CA -0.077 45.008 45.100 -0.024 0.000 0.910 191 G HN 0.618 nan 8.290 nan 0.000 0.576 192 E N 1.452 121.622 120.200 -0.049 0.000 2.383 192 E HA 0.322 4.672 4.350 0.000 0.000 0.264 192 E C 0.709 177.267 176.600 -0.070 0.000 1.050 192 E CA 0.173 56.538 56.400 -0.058 0.000 0.896 192 E CB 0.196 29.862 29.700 -0.056 0.000 0.982 192 E HN 0.545 nan 8.360 nan 0.000 0.424 193 N N 1.733 120.391 118.700 -0.070 0.000 2.741 193 N HA -0.218 4.523 4.740 0.000 0.000 0.250 193 N C -0.465 174.989 175.510 -0.093 0.000 1.115 193 N CA 0.937 53.940 53.050 -0.079 0.000 0.724 193 N CB -1.087 37.349 38.487 -0.085 0.000 1.090 193 N HN 0.657 nan 8.380 nan 0.000 0.558 194 E N 0.966 121.114 120.200 -0.086 0.000 2.558 194 E HA 0.006 4.356 4.350 0.000 0.000 0.255 194 E C -0.313 176.179 176.600 -0.179 0.000 0.968 194 E CA 0.391 56.738 56.400 -0.088 0.000 0.939 194 E CB 0.529 30.197 29.700 -0.054 0.000 0.921 194 E HN 0.074 nan 8.360 nan 0.000 0.477 195 T N 3.376 117.764 114.554 -0.276 0.000 2.940 195 T HA 0.052 4.402 4.350 0.000 0.000 0.309 195 T C -0.043 174.194 174.700 -0.772 0.000 1.056 195 T CA -0.605 61.200 62.100 -0.492 0.000 1.137 195 T CB 0.858 69.358 68.868 -0.613 0.000 0.976 195 T HN 0.277 nan 8.240 nan 0.000 0.547 196 V N 4.181 123.743 119.914 -0.586 0.000 2.572 196 V HA 0.235 4.355 4.120 0.000 0.000 0.291 196 V C -0.250 175.300 176.094 -0.905 0.000 1.039 196 V CA 0.186 62.130 62.300 -0.593 0.000 1.055 196 V CB -0.265 31.290 31.823 -0.447 0.000 0.969 196 V HN 0.623 nan 8.190 nan 0.000 0.482 197 F N 4.391 124.123 119.950 -0.363 0.000 2.532 197 F HA 0.694 5.221 4.527 0.000 0.000 0.321 197 F C -0.229 175.388 175.800 -0.304 0.000 1.089 197 F CA -0.894 56.928 58.000 -0.297 0.000 0.926 197 F CB 1.567 40.499 39.000 -0.114 0.000 1.168 197 F HN 0.251 nan 8.300 nan 0.000 0.459 198 F N 0.752 120.886 119.950 0.307 0.000 2.470 198 F HA 0.359 4.886 4.527 -0.000 0.000 0.329 198 F C 0.047 175.957 175.800 0.183 0.000 1.072 198 F CA -1.143 56.976 58.000 0.199 0.000 0.989 198 F CB 1.050 40.134 39.000 0.141 0.000 1.193 198 F HN 0.257 nan 8.300 nan 0.000 0.481 199 D N 3.313 123.917 120.400 0.339 0.000 2.460 199 D HA 0.306 4.946 4.640 0.000 0.000 0.232 199 D C -0.339 176.021 176.300 0.100 0.000 1.079 199 D CA -0.236 53.883 54.000 0.197 0.000 0.864 199 D CB 0.427 41.317 40.800 0.150 0.000 1.048 199 D HN 0.513 nan 8.370 nan 0.000 0.523 200 I N 0.000 120.554 120.570 -0.026 0.000 2.984 200 I HA 0.000 4.170 4.170 0.000 0.000 0.288 200 I CA 0.000 61.228 61.300 -0.120 0.000 1.566 200 I CB 0.000 37.836 38.000 -0.274 0.000 1.214 200 I HN 0.000 nan 8.210 nan 0.000 0.494