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 2uz6_1_B DATA FIRST_RESID 1 DATA SEQUENCE QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK VDSSTNEVDL DATA SEQUENCE VYYEQQRWKL NSLMWDPNEY GNITDFRTSA ADIWTPDITA YSSTRPVQVL DATA SEQUENCE SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGVTcAV KFGSWVYSGF DATA SEQUENCE EIDLKTDTDQ VDLSSYYASS KYEILSATQT RQVQHYSCCP EPYIDVNLVV DATA SEQUENCE KFRER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.973 176.000 -0.045 0.000 1.003 1 Q CA 0.000 55.783 55.803 -0.033 0.000 1.022 1 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 2 A N 0.848 123.647 122.820 -0.035 0.000 1.834 2 A HA -0.199 4.121 4.320 0.000 0.000 0.216 2 A C 1.184 178.741 177.584 -0.045 0.000 1.203 2 A CA 2.212 54.227 52.037 -0.035 0.000 0.621 2 A CB -0.609 18.375 19.000 -0.026 0.000 0.841 2 A HN 0.693 nan 8.150 nan 0.000 0.446 3 N N -0.417 118.260 118.700 -0.037 0.000 2.216 3 N HA -0.098 4.642 4.740 0.000 0.000 0.183 3 N C 1.655 177.110 175.510 -0.091 0.000 1.017 3 N CA 1.383 54.423 53.050 -0.016 0.000 0.861 3 N CB -0.489 38.009 38.487 0.018 0.000 0.986 3 N HN 0.374 nan 8.380 nan 0.000 0.428 4 L N 1.300 122.430 121.223 -0.154 0.000 2.017 4 L HA 0.008 4.348 4.340 0.000 0.000 0.208 4 L C 2.301 178.976 176.870 -0.326 0.000 1.073 4 L CA 1.410 56.067 54.840 -0.304 0.000 0.745 4 L CB -0.689 41.234 42.059 -0.227 0.000 0.894 4 L HN 0.066 nan 8.230 nan 0.000 0.432 5 M N -1.054 118.432 119.600 -0.189 0.000 2.202 5 M HA -0.232 4.248 4.480 0.000 0.000 0.262 5 M C 2.412 178.615 176.300 -0.161 0.000 1.063 5 M CA 1.732 56.941 55.300 -0.152 0.000 1.097 5 M CB -0.112 32.437 32.600 -0.085 0.000 1.382 5 M HN 0.304 nan 8.290 nan 0.000 0.413 6 R N -0.133 120.283 120.500 -0.140 0.000 2.062 6 R HA -0.128 4.213 4.340 0.000 0.000 0.226 6 R C 2.035 178.223 176.300 -0.186 0.000 1.125 6 R CA 1.174 57.220 56.100 -0.089 0.000 0.966 6 R CB -0.444 29.861 30.300 0.009 0.000 0.861 6 R HN 0.347 nan 8.270 nan 0.000 0.433 7 L N 1.846 122.842 121.223 -0.378 0.000 1.956 7 L HA -0.204 4.136 4.340 0.000 0.000 0.216 7 L C 1.862 178.202 176.870 -0.883 0.000 1.073 7 L CA 2.058 56.340 54.840 -0.931 0.000 0.762 7 L CB -0.631 40.653 42.059 -1.291 0.000 0.889 7 L HN 0.123 nan 8.230 nan 0.000 0.433 8 K N -0.727 119.136 120.400 -0.894 0.000 2.059 8 K HA -0.238 4.082 4.320 0.000 0.000 0.212 8 K C 2.339 178.594 176.600 -0.574 0.000 1.050 8 K CA 1.862 57.620 56.287 -0.881 0.000 0.927 8 K CB -0.612 31.567 32.500 -0.534 0.000 0.714 8 K HN 0.494 nan 8.250 nan 0.000 0.447 9 S N 1.079 116.600 115.700 -0.299 0.000 2.370 9 S HA -0.192 4.278 4.470 0.000 0.000 0.226 9 S C 1.392 175.917 174.600 -0.125 0.000 1.033 9 S CA 1.892 60.015 58.200 -0.127 0.000 1.011 9 S CB -0.286 62.866 63.200 -0.080 0.000 0.852 9 S HN 0.211 nan 8.310 nan 0.000 0.457 10 D N 1.036 121.321 120.400 -0.191 0.000 2.144 10 D HA 0.014 4.654 4.640 0.000 0.000 0.200 10 D C 1.921 178.135 176.300 -0.143 0.000 0.978 10 D CA 0.814 54.744 54.000 -0.118 0.000 0.833 10 D CB -0.382 40.377 40.800 -0.069 0.000 0.961 10 D HN 0.392 nan 8.370 nan 0.000 0.470 11 L N -0.598 120.424 121.223 -0.335 0.000 2.156 11 L HA -0.076 4.264 4.340 0.000 0.000 0.208 11 L C 1.836 178.651 176.870 -0.092 0.000 1.095 11 L CA 0.701 55.356 54.840 -0.308 0.000 0.770 11 L CB -0.091 41.602 42.059 -0.610 0.000 0.914 11 L HN -0.027 nan 8.230 nan 0.000 0.439 12 F N -0.574 119.381 119.950 0.008 0.000 2.343 12 F HA 0.051 4.578 4.527 0.000 0.000 0.286 12 F C 2.055 177.874 175.800 0.031 0.000 1.057 12 F CA 0.391 58.413 58.000 0.035 0.000 1.365 12 F CB -0.898 38.120 39.000 0.031 0.000 1.114 12 F HN 0.049 nan 8.300 nan 0.000 0.545 13 N N -0.330 118.487 118.700 0.196 0.000 2.467 13 N HA 0.038 4.778 4.740 0.000 0.000 0.184 13 N C 1.687 177.245 175.510 0.081 0.000 1.106 13 N CA 0.029 53.149 53.050 0.117 0.000 0.892 13 N CB 0.259 38.793 38.487 0.080 0.000 0.969 13 N HN 0.165 nan 8.380 nan 0.000 0.454 14 R N 0.396 120.941 120.500 0.074 0.000 2.062 14 R HA 0.160 4.500 4.340 0.000 0.000 0.218 14 R C 0.786 177.129 176.300 0.071 0.000 1.161 14 R CA 0.399 56.534 56.100 0.059 0.000 0.994 14 R CB -0.135 30.192 30.300 0.045 0.000 0.888 14 R HN 0.017 nan 8.270 nan 0.000 0.442 15 S N 0.822 116.575 115.700 0.090 0.000 2.646 15 S HA 0.357 4.827 4.470 0.000 0.000 0.276 15 S C -2.353 172.312 174.600 0.109 0.000 1.222 15 S CA -1.596 56.661 58.200 0.095 0.000 1.014 15 S CB 1.136 64.399 63.200 0.105 0.000 0.991 15 S HN -0.077 nan 8.310 nan 0.000 0.533 16 P HA 0.221 nan 4.420 nan 0.000 0.272 16 P C -0.622 176.753 177.300 0.125 0.000 1.223 16 P CA -0.484 62.671 63.100 0.093 0.000 0.784 16 P CB 0.267 32.007 31.700 0.067 0.000 0.923 17 M N 3.102 122.779 119.600 0.129 0.000 2.252 17 M HA 0.077 4.557 4.480 0.000 0.000 0.348 17 M C -0.551 175.850 176.300 0.169 0.000 1.334 17 M CA -0.260 55.144 55.300 0.174 0.000 1.071 17 M CB -0.394 32.299 32.600 0.156 0.000 1.763 17 M HN 0.276 nan 8.290 nan 0.000 0.452 18 Y N 8.747 129.084 120.300 0.062 0.000 2.865 18 Y HA 0.089 4.639 4.550 0.000 0.000 0.338 18 Y C -1.644 174.180 175.900 -0.127 0.000 1.269 18 Y CA -0.877 57.183 58.100 -0.066 0.000 1.585 18 Y CB 0.145 38.528 38.460 -0.129 0.000 1.224 18 Y HN 0.626 nan 8.280 nan 0.000 0.554 19 P HA 0.211 nan 4.420 nan 0.000 0.253 19 P C 0.159 177.077 177.300 -0.637 0.000 1.260 19 P CA 1.069 63.916 63.100 -0.422 0.000 0.800 19 P CB -0.096 31.448 31.700 -0.260 0.000 1.162 20 G N 0.985 108.875 108.800 -1.516 0.000 2.663 20 G HA2 -0.088 3.872 3.960 0.000 0.000 0.686 20 G HA3 -0.088 3.872 3.960 0.000 0.000 0.686 20 G C -3.213 171.102 174.900 -0.974 0.000 1.288 20 G CA -0.902 43.459 45.100 -1.232 0.000 0.836 20 G HN 0.011 nan 8.290 nan 0.000 0.584 21 P HA 0.539 nan 4.420 nan 0.000 0.273 21 P C 0.359 177.549 177.300 -0.183 0.000 1.250 21 P CA 0.526 63.420 63.100 -0.342 0.000 0.793 21 P CB 0.992 32.450 31.700 -0.402 0.000 1.011 22 T N -4.129 110.380 114.554 -0.075 0.000 2.816 22 T HA 0.345 4.695 4.350 0.000 0.000 0.299 22 T C 0.808 175.521 174.700 0.021 0.000 1.230 22 T CA -0.864 61.241 62.100 0.008 0.000 1.007 22 T CB 1.399 70.260 68.868 -0.011 0.000 1.289 22 T HN 0.457 nan 8.240 nan 0.000 0.508 23 K N -0.018 120.402 120.400 0.035 0.000 2.283 23 K HA -0.071 4.249 4.320 0.000 0.000 0.202 23 K C 0.661 177.234 176.600 -0.045 0.000 1.048 23 K CA 1.340 57.630 56.287 0.005 0.000 0.948 23 K CB -0.211 32.262 32.500 -0.045 0.000 0.742 23 K HN 0.460 nan 8.250 nan 0.000 0.458 24 D N 1.483 121.861 120.400 -0.036 0.000 2.289 24 D HA -0.036 4.604 4.640 0.000 0.000 0.207 24 D C -0.382 175.906 176.300 -0.020 0.000 0.966 24 D CA 0.931 54.908 54.000 -0.037 0.000 0.868 24 D CB 0.196 40.977 40.800 -0.031 0.000 0.943 24 D HN 0.374 nan 8.370 nan 0.000 0.514 25 D N 0.453 120.847 120.400 -0.010 0.000 2.735 25 D HA 0.149 4.789 4.640 0.000 0.000 0.291 25 D C -2.544 173.757 176.300 0.001 0.000 1.205 25 D CA -1.130 52.870 54.000 -0.000 0.000 0.777 25 D CB 1.411 42.216 40.800 0.008 0.000 1.234 25 D HN 0.010 nan 8.370 nan 0.000 0.520 26 P HA 0.040 nan 4.420 nan 0.000 0.266 26 P C -0.486 176.820 177.300 0.010 0.000 1.195 26 P CA -0.558 62.552 63.100 0.017 0.000 0.768 26 P CB 1.036 32.767 31.700 0.051 0.000 0.838 27 L N 3.453 124.671 121.223 -0.007 0.000 2.295 27 L HA 0.395 4.735 4.340 0.000 0.000 0.285 27 L C -0.063 176.841 176.870 0.057 0.000 1.035 27 L CA 0.112 54.962 54.840 0.017 0.000 0.806 27 L CB 1.222 43.272 42.059 -0.014 0.000 1.214 27 L HN 0.250 nan 8.230 nan 0.000 0.426 28 T N 4.467 119.070 114.554 0.082 0.000 2.817 28 T HA 0.549 4.899 4.350 0.000 0.000 0.293 28 T C -0.567 174.225 174.700 0.153 0.000 0.964 28 T CA -0.249 61.907 62.100 0.094 0.000 1.085 28 T CB 0.879 69.789 68.868 0.070 0.000 0.921 28 T HN 0.384 nan 8.240 nan 0.000 0.502 29 V N 4.054 124.054 119.914 0.143 0.000 2.531 29 V HA 0.427 4.547 4.120 0.000 0.000 0.301 29 V C 0.202 176.372 176.094 0.127 0.000 1.034 29 V CA -0.836 61.577 62.300 0.189 0.000 0.865 29 V CB 2.116 34.044 31.823 0.174 0.000 0.995 29 V HN 0.935 nan 8.190 nan 0.000 0.424 30 T N 6.131 120.759 114.554 0.125 0.000 2.829 30 T HA 0.720 5.070 4.350 0.000 0.000 0.282 30 T C -0.724 173.988 174.700 0.020 0.000 0.990 30 T CA -0.279 61.854 62.100 0.056 0.000 1.028 30 T CB 1.478 70.367 68.868 0.034 0.000 0.951 30 T HN 0.415 nan 8.240 nan 0.000 0.460 31 L N 2.248 123.444 121.223 -0.044 0.000 2.401 31 L HA 0.894 5.234 4.340 0.000 0.000 0.266 31 L C -0.288 176.449 176.870 -0.221 0.000 0.991 31 L CA 0.001 54.742 54.840 -0.164 0.000 0.818 31 L CB 1.860 43.810 42.059 -0.182 0.000 1.321 31 L HN 0.811 nan 8.230 nan 0.000 0.413 32 G N 2.343 110.918 108.800 -0.375 0.000 2.692 32 G HA2 0.665 4.625 3.960 0.000 0.000 0.291 32 G HA3 0.665 4.625 3.960 0.000 0.000 0.291 32 G C -2.057 172.515 174.900 -0.545 0.000 1.423 32 G CA -0.466 44.455 45.100 -0.300 0.000 0.843 32 G HN 0.367 nan 8.290 nan 0.000 0.486 33 F N -0.356 119.489 119.950 -0.175 0.000 2.565 33 F HA 0.606 5.133 4.527 0.000 0.000 0.313 33 F C 0.268 176.007 175.800 -0.102 0.000 1.091 33 F CA -0.732 57.150 58.000 -0.196 0.000 0.915 33 F CB 3.196 41.958 39.000 -0.397 0.000 1.208 33 F HN 0.261 nan 8.300 nan 0.000 0.453 34 T N 4.011 118.658 114.554 0.156 0.000 2.977 34 T HA 0.285 4.635 4.350 0.000 0.000 0.346 34 T C -0.911 173.809 174.700 0.032 0.000 1.140 34 T CA -0.369 61.760 62.100 0.048 0.000 1.040 34 T CB 0.296 69.159 68.868 -0.008 0.000 1.046 34 T HN 0.349 nan 8.240 nan 0.000 0.494 35 L N 4.468 125.732 121.223 0.068 0.000 2.385 35 L HA 0.277 4.617 4.340 0.000 0.000 0.281 35 L C 1.262 178.211 176.870 0.133 0.000 1.106 35 L CA 0.589 55.508 54.840 0.132 0.000 0.856 35 L CB 0.415 42.539 42.059 0.108 0.000 1.186 35 L HN 0.606 nan 8.230 nan 0.000 0.453 36 Q N 2.166 121.981 119.800 0.024 0.000 2.204 36 Q HA 0.133 4.473 4.340 0.000 0.000 0.198 36 Q C -0.170 175.725 176.000 -0.174 0.000 0.946 36 Q CA 0.685 56.428 55.803 -0.100 0.000 0.859 36 Q CB 0.494 29.111 28.738 -0.202 0.000 0.946 36 Q HN 0.734 nan 8.270 nan 0.000 0.474 37 D N -1.581 118.788 120.400 -0.052 0.000 2.742 37 D HA 0.254 4.895 4.640 0.000 0.000 0.262 37 D C -1.760 174.589 176.300 0.082 0.000 1.240 37 D CA -0.518 53.425 54.000 -0.095 0.000 0.752 37 D CB 1.255 41.969 40.800 -0.145 0.000 1.290 37 D HN -0.072 nan 8.370 nan 0.000 0.420 38 I N 2.582 123.222 120.570 0.117 0.000 2.337 38 I HA 0.166 4.336 4.170 0.000 0.000 0.285 38 I C 1.606 177.781 176.117 0.097 0.000 1.041 38 I CA -0.618 60.668 61.300 -0.024 0.000 1.199 38 I CB 1.436 39.212 38.000 -0.373 0.000 1.370 38 I HN 0.296 nan 8.210 nan 0.000 0.470 39 V N 2.269 122.220 119.914 0.061 0.000 3.608 39 V HA 0.270 4.390 4.120 0.000 0.000 0.269 39 V C 0.519 176.673 176.094 0.100 0.000 1.245 39 V CA 0.519 62.872 62.300 0.089 0.000 1.138 39 V CB -0.565 31.277 31.823 0.032 0.000 0.841 39 V HN 0.759 nan 8.190 nan 0.000 0.451 40 K N -0.463 119.972 120.400 0.057 0.000 2.578 40 K HA 0.682 5.002 4.320 0.000 0.000 0.269 40 K C -2.118 174.478 176.600 -0.007 0.000 0.941 40 K CA -0.504 55.816 56.287 0.055 0.000 0.847 40 K CB 2.924 35.443 32.500 0.032 0.000 1.397 40 K HN -0.058 nan 8.250 nan 0.000 0.422 41 V N 2.237 122.180 119.914 0.049 0.000 2.841 41 V HA 0.504 4.624 4.120 0.000 0.000 0.310 41 V C -1.591 174.524 176.094 0.035 0.000 1.090 41 V CA -0.593 61.724 62.300 0.029 0.000 0.930 41 V CB 2.045 33.927 31.823 0.099 0.000 1.014 41 V HN 0.863 nan 8.190 nan 0.000 0.425 42 D N 1.727 122.128 120.400 0.003 0.000 2.365 42 D HA 0.200 4.840 4.640 0.000 0.000 0.235 42 D C 0.709 177.005 176.300 -0.006 0.000 1.368 42 D CA 0.111 54.114 54.000 0.004 0.000 1.001 42 D CB 2.117 42.912 40.800 -0.009 0.000 1.364 42 D HN 0.508 nan 8.370 nan 0.000 0.577 43 S N 1.240 116.944 115.700 0.007 0.000 2.489 43 S HA -0.111 4.359 4.470 0.000 0.000 0.228 43 S C 1.755 176.353 174.600 -0.002 0.000 0.995 43 S CA 0.876 59.076 58.200 0.001 0.000 0.934 43 S CB -0.128 63.077 63.200 0.008 0.000 0.771 43 S HN 0.376 nan 8.310 nan 0.000 0.522 44 S N 1.896 117.596 115.700 0.000 0.000 2.453 44 S HA -0.052 4.418 4.470 0.000 0.000 0.231 44 S C 1.672 176.268 174.600 -0.006 0.000 1.005 44 S CA 1.081 59.280 58.200 -0.001 0.000 0.949 44 S CB -0.824 62.377 63.200 0.002 0.000 0.774 44 S HN 0.784 nan 8.310 nan 0.000 0.510 45 T N -2.649 111.899 114.554 -0.011 0.000 3.058 45 T HA 0.290 4.640 4.350 0.000 0.000 0.278 45 T C 0.126 174.811 174.700 -0.025 0.000 0.974 45 T CA -0.226 61.865 62.100 -0.015 0.000 0.893 45 T CB -0.303 68.555 68.868 -0.016 0.000 1.138 45 T HN 0.192 nan 8.240 nan 0.000 0.529 46 N N 1.835 120.517 118.700 -0.031 0.000 2.740 46 N HA -0.145 4.595 4.740 0.000 0.000 0.248 46 N C -0.473 174.986 175.510 -0.086 0.000 1.062 46 N CA 1.018 54.041 53.050 -0.046 0.000 0.704 46 N CB -1.124 37.346 38.487 -0.030 0.000 0.968 46 N HN 0.840 nan 8.380 nan 0.000 0.547 47 E N -0.253 119.886 120.200 -0.100 0.000 2.207 47 E HA 0.640 4.990 4.350 0.000 0.000 0.270 47 E C -0.940 175.524 176.600 -0.226 0.000 0.927 47 E CA -0.753 55.553 56.400 -0.157 0.000 0.799 47 E CB 1.738 31.384 29.700 -0.091 0.000 1.172 47 E HN -0.012 nan 8.360 nan 0.000 0.404 48 V N 3.269 122.932 119.914 -0.419 0.000 2.760 48 V HA 0.313 4.433 4.120 0.000 0.000 0.309 48 V C -1.241 174.664 176.094 -0.316 0.000 1.077 48 V CA -0.940 61.094 62.300 -0.444 0.000 0.910 48 V CB 2.241 33.667 31.823 -0.661 0.000 1.008 48 V HN 0.704 nan 8.190 nan 0.000 0.424 49 D N 3.689 124.021 120.400 -0.113 0.000 2.256 49 D HA 0.749 5.389 4.640 0.000 0.000 0.246 49 D C -0.630 175.719 176.300 0.082 0.000 1.042 49 D CA -0.160 53.857 54.000 0.027 0.000 0.841 49 D CB 2.115 42.924 40.800 0.015 0.000 1.223 49 D HN 0.295 nan 8.370 nan 0.000 0.470 50 L N 0.588 121.926 121.223 0.190 0.000 2.323 50 L HA 0.729 5.069 4.340 0.000 0.000 0.265 50 L C -0.737 176.191 176.870 0.097 0.000 1.012 50 L CA -1.232 53.733 54.840 0.208 0.000 0.820 50 L CB 2.170 44.478 42.059 0.415 0.000 1.334 50 L HN -0.005 nan 8.230 nan 0.000 0.427 51 V N 1.741 121.693 119.914 0.063 0.000 2.525 51 V HA 0.549 4.669 4.120 0.000 0.000 0.299 51 V C -1.304 174.794 176.094 0.007 0.000 1.034 51 V CA -0.514 61.735 62.300 -0.086 0.000 0.863 51 V CB 1.593 33.371 31.823 -0.075 0.000 0.999 51 V HN 0.724 nan 8.190 nan 0.000 0.423 52 Y N 3.170 123.489 120.300 0.032 0.000 2.689 52 Y HA 0.803 5.353 4.550 0.000 0.000 0.333 52 Y C -1.939 174.037 175.900 0.126 0.000 1.208 52 Y CA -1.615 56.485 58.100 -0.000 0.000 1.055 52 Y CB 1.204 39.712 38.460 0.079 0.000 1.304 52 Y HN 0.397 nan 8.280 nan 0.000 0.455 53 Y N 0.881 121.348 120.300 0.279 0.000 2.361 53 Y HA 0.483 5.033 4.550 0.000 0.000 0.332 53 Y C -0.090 175.915 175.900 0.176 0.000 1.101 53 Y CA -1.870 56.309 58.100 0.131 0.000 1.137 53 Y CB 1.658 40.137 38.460 0.032 0.000 1.207 53 Y HN 0.686 nan 8.280 nan 0.000 0.463 54 E N 3.740 124.047 120.200 0.180 0.000 2.145 54 E HA 0.196 4.546 4.350 0.000 0.000 0.262 54 E C -0.965 175.491 176.600 -0.239 0.000 0.883 54 E CA -0.762 55.576 56.400 -0.103 0.000 0.748 54 E CB 0.904 30.570 29.700 -0.056 0.000 1.140 54 E HN 0.723 nan 8.360 nan 0.000 0.417 55 Q N 3.945 123.592 119.800 -0.254 0.000 2.222 55 Q HA 0.344 4.684 4.340 0.000 0.000 0.252 55 Q C -1.057 174.850 176.000 -0.155 0.000 0.926 55 Q CA -0.548 55.141 55.803 -0.189 0.000 0.899 55 Q CB 1.932 30.604 28.738 -0.110 0.000 1.250 55 Q HN 0.526 nan 8.270 nan 0.000 0.441 56 Q N 1.649 121.446 119.800 -0.004 0.000 2.331 56 Q HA 0.558 4.898 4.340 0.000 0.000 0.272 56 Q C -1.193 174.964 176.000 0.261 0.000 1.062 56 Q CA -0.567 55.341 55.803 0.174 0.000 0.806 56 Q CB 2.947 31.895 28.738 0.350 0.000 1.312 56 Q HN 0.541 nan 8.270 nan 0.000 0.431 57 R N 1.724 122.372 120.500 0.248 0.000 2.621 57 R HA 0.661 5.001 4.340 0.000 0.000 0.292 57 R C -1.461 175.028 176.300 0.316 0.000 0.969 57 R CA -0.642 55.528 56.100 0.116 0.000 0.887 57 R CB 1.690 31.993 30.300 0.006 0.000 1.180 57 R HN 0.715 nan 8.270 nan 0.000 0.450 58 W N 0.937 122.262 121.300 0.042 0.000 3.074 58 W HA 0.566 5.226 4.660 0.000 0.000 0.332 58 W C -1.741 174.775 176.519 -0.004 0.000 1.253 58 W CA -1.099 56.272 57.345 0.044 0.000 1.180 58 W CB 1.169 30.707 29.460 0.129 0.000 1.445 58 W HN 0.218 nan 8.180 nan 0.000 0.573 59 K N 2.181 122.664 120.400 0.138 0.000 2.426 59 K HA 0.634 4.954 4.320 0.000 0.000 0.254 59 K C -1.717 174.887 176.600 0.006 0.000 0.936 59 K CA -0.687 55.587 56.287 -0.022 0.000 0.801 59 K CB 1.420 33.891 32.500 -0.048 0.000 1.139 59 K HN 0.729 nan 8.250 nan 0.000 0.424 60 L N 4.099 125.291 121.223 -0.053 0.000 2.356 60 L HA 0.314 4.654 4.340 0.000 0.000 0.277 60 L C 0.776 177.589 176.870 -0.094 0.000 0.996 60 L CA -0.945 53.814 54.840 -0.134 0.000 0.822 60 L CB 1.679 43.622 42.059 -0.194 0.000 1.256 60 L HN 0.667 nan 8.230 nan 0.000 0.413 61 N N 0.730 119.377 118.700 -0.088 0.000 2.205 61 N HA -0.159 4.581 4.740 0.000 0.000 0.186 61 N C 1.760 177.271 175.510 0.002 0.000 1.015 61 N CA 1.610 54.637 53.050 -0.037 0.000 0.862 61 N CB 0.020 38.495 38.487 -0.020 0.000 0.986 61 N HN 0.710 nan 8.380 nan 0.000 0.429 62 S N -0.286 115.417 115.700 0.004 0.000 2.515 62 S HA 0.044 4.514 4.470 0.000 0.000 0.231 62 S C 1.361 176.026 174.600 0.108 0.000 0.987 62 S CA 0.361 58.599 58.200 0.064 0.000 0.936 62 S CB -0.204 63.046 63.200 0.084 0.000 0.766 62 S HN 0.242 nan 8.310 nan 0.000 0.528 63 L N 0.774 122.057 121.223 0.101 0.000 2.928 63 L HA 0.443 4.783 4.340 0.000 0.000 0.246 63 L C 0.088 177.092 176.870 0.224 0.000 1.239 63 L CA -0.125 54.828 54.840 0.189 0.000 1.035 63 L CB -0.183 41.979 42.059 0.171 0.000 1.360 63 L HN 0.268 nan 8.230 nan 0.000 0.529 64 M N 0.414 120.103 119.600 0.149 0.000 2.367 64 M HA 0.398 4.878 4.480 0.000 0.000 0.339 64 M C -0.914 175.537 176.300 0.253 0.000 1.177 64 M CA -0.403 54.938 55.300 0.068 0.000 1.068 64 M CB 1.649 34.247 32.600 -0.002 0.000 1.602 64 M HN 0.154 nan 8.290 nan 0.000 0.457 65 W N 0.758 122.106 121.300 0.080 0.000 3.074 65 W HA 0.516 5.176 4.660 0.000 0.000 0.332 65 W C -1.885 174.724 176.519 0.150 0.000 1.253 65 W CA -0.936 56.467 57.345 0.098 0.000 1.180 65 W CB 0.450 29.890 29.460 -0.033 0.000 1.445 65 W HN 0.399 nan 8.180 nan 0.000 0.573 66 D N 2.365 123.011 120.400 0.410 0.000 2.347 66 D HA 0.333 4.973 4.640 0.000 0.000 0.235 66 D C -1.479 175.069 176.300 0.412 0.000 1.149 66 D CA -2.440 51.694 54.000 0.224 0.000 0.850 66 D CB 1.931 42.827 40.800 0.160 0.000 1.061 66 D HN 0.047 nan 8.370 nan 0.000 0.487 67 P HA -0.144 nan 4.420 nan 0.000 0.216 67 P C 1.081 178.507 177.300 0.211 0.000 1.150 67 P CA 0.847 64.113 63.100 0.278 0.000 0.843 67 P CB 0.278 31.934 31.700 -0.073 0.000 0.787 68 N N -0.108 118.643 118.700 0.085 0.000 2.289 68 N HA -0.158 4.582 4.740 0.000 0.000 0.184 68 N C 1.291 176.794 175.510 -0.010 0.000 1.016 68 N CA 1.134 54.201 53.050 0.028 0.000 0.872 68 N CB -0.429 38.056 38.487 -0.005 0.000 0.973 68 N HN 0.199 nan 8.380 nan 0.000 0.433 69 E N -1.613 118.574 120.200 -0.022 0.000 2.502 69 E HA -0.042 4.308 4.350 0.000 0.000 0.194 69 E C -0.353 175.883 176.600 -0.607 0.000 1.062 69 E CA 0.309 56.535 56.400 -0.289 0.000 0.867 69 E CB 0.181 29.683 29.700 -0.329 0.000 0.888 69 E HN 0.490 nan 8.360 nan 0.000 0.510 70 Y N -0.321 119.996 120.300 0.029 0.000 2.555 70 Y HA 0.303 4.853 4.550 0.000 0.000 0.317 70 Y C 0.883 176.772 175.900 -0.019 0.000 0.928 70 Y CA -0.527 57.551 58.100 -0.036 0.000 1.116 70 Y CB 1.118 39.498 38.460 -0.133 0.000 1.169 70 Y HN 0.014 nan 8.280 nan 0.000 0.627 71 G N 1.361 110.196 108.800 0.060 0.000 2.296 71 G HA2 -0.423 3.537 3.960 0.000 0.000 0.282 71 G HA3 -0.423 3.537 3.960 0.000 0.000 0.282 71 G C 0.396 175.337 174.900 0.068 0.000 1.014 71 G CA 0.833 45.959 45.100 0.044 0.000 0.812 71 G HN 0.850 nan 8.290 nan 0.000 0.508 72 N N -1.965 116.792 118.700 0.095 0.000 2.780 72 N HA -0.165 4.575 4.740 0.000 0.000 0.248 72 N C 0.268 175.860 175.510 0.137 0.000 1.102 72 N CA 0.590 53.696 53.050 0.092 0.000 0.697 72 N CB -0.785 37.730 38.487 0.046 0.000 1.028 72 N HN 0.653 nan 8.380 nan 0.000 0.554 73 I N 1.024 121.729 120.570 0.226 0.000 2.396 73 I HA 0.033 4.203 4.170 0.000 0.000 0.289 73 I C 1.908 178.312 176.117 0.478 0.000 1.056 73 I CA 0.079 61.553 61.300 0.289 0.000 1.365 73 I CB 0.954 39.071 38.000 0.195 0.000 1.407 73 I HN 0.226 nan 8.210 nan 0.000 0.509 74 T N 0.796 115.566 114.554 0.359 0.000 3.044 74 T HA 0.135 4.485 4.350 0.000 0.000 0.255 74 T C 0.046 175.022 174.700 0.459 0.000 1.073 74 T CA 0.223 62.539 62.100 0.359 0.000 1.125 74 T CB -0.169 68.834 68.868 0.224 0.000 0.908 74 T HN 0.747 nan 8.240 nan 0.000 0.480 75 D N 0.165 120.867 120.400 0.503 0.000 2.710 75 D HA 0.527 5.167 4.640 0.000 0.000 0.276 75 D C -1.136 175.446 176.300 0.471 0.000 1.267 75 D CA -1.147 53.135 54.000 0.471 0.000 0.772 75 D CB 0.648 41.551 40.800 0.171 0.000 1.299 75 D HN 0.293 nan 8.370 nan 0.000 0.421 76 F N -2.805 117.238 119.950 0.154 0.000 2.693 76 F HA 0.780 5.308 4.527 0.000 0.000 0.309 76 F C -1.329 174.505 175.800 0.057 0.000 1.129 76 F CA -1.256 56.781 58.000 0.061 0.000 0.948 76 F CB 1.199 40.188 39.000 -0.018 0.000 1.315 76 F HN 0.285 nan 8.300 nan 0.000 0.447 77 R N 0.618 121.183 120.500 0.108 0.000 2.536 77 R HA 0.825 5.165 4.340 0.000 0.000 0.279 77 R C -0.681 175.707 176.300 0.148 0.000 1.001 77 R CA -0.614 55.496 56.100 0.017 0.000 1.027 77 R CB 1.738 32.060 30.300 0.037 0.000 1.096 77 R HN 0.923 nan 8.270 nan 0.000 0.502 78 T N -0.516 114.083 114.554 0.075 0.000 2.840 78 T HA 0.228 4.578 4.350 0.000 0.000 0.317 78 T C -1.053 173.668 174.700 0.036 0.000 1.401 78 T CA -0.627 61.565 62.100 0.153 0.000 1.028 78 T CB 1.270 70.354 68.868 0.361 0.000 1.317 78 T HN 0.494 nan 8.240 nan 0.000 0.495 79 S N 1.621 117.332 115.700 0.017 0.000 2.546 79 S HA 0.305 4.775 4.470 0.000 0.000 0.290 79 S C 1.619 176.156 174.600 -0.106 0.000 1.290 79 S CA 0.286 58.464 58.200 -0.037 0.000 1.069 79 S CB 0.124 63.299 63.200 -0.042 0.000 0.846 79 S HN 0.917 nan 8.310 nan 0.000 0.495 80 A N 4.705 127.437 122.820 -0.147 0.000 2.178 80 A HA 0.141 4.461 4.320 0.000 0.000 0.218 80 A C 2.195 179.647 177.584 -0.220 0.000 1.157 80 A CA 1.472 53.334 52.037 -0.292 0.000 0.689 80 A CB -0.882 17.780 19.000 -0.563 0.000 0.787 80 A HN 1.193 nan 8.150 nan 0.000 0.465 81 A N -0.259 122.471 122.820 -0.151 0.000 2.067 81 A HA -0.024 4.296 4.320 0.000 0.000 0.217 81 A C 1.429 178.916 177.584 -0.162 0.000 1.156 81 A CA 1.382 53.343 52.037 -0.125 0.000 0.683 81 A CB -0.252 18.696 19.000 -0.087 0.000 0.808 81 A HN 0.393 nan 8.150 nan 0.000 0.455 82 D N -0.175 120.081 120.400 -0.240 0.000 2.347 82 D HA 0.111 4.751 4.640 0.000 0.000 0.215 82 D C 0.923 176.956 176.300 -0.445 0.000 0.976 82 D CA 0.672 54.390 54.000 -0.469 0.000 0.884 82 D CB -0.029 40.332 40.800 -0.732 0.000 0.915 82 D HN 0.734 nan 8.370 nan 0.000 0.526 83 I N -4.480 115.986 120.570 -0.173 0.000 3.170 83 I HA 0.562 4.732 4.170 0.000 0.000 0.312 83 I C -0.684 175.527 176.117 0.156 0.000 1.085 83 I CA -1.492 59.840 61.300 0.053 0.000 0.999 83 I CB 1.550 39.641 38.000 0.150 0.000 1.233 83 I HN -0.215 nan 8.210 nan 0.000 0.467 84 W N 2.785 124.162 121.300 0.130 0.000 2.316 84 W HA 0.638 5.298 4.660 0.000 0.000 0.321 84 W C -0.770 175.761 176.519 0.020 0.000 1.203 84 W CA 0.163 57.568 57.345 0.100 0.000 1.214 84 W CB 1.283 30.884 29.460 0.234 0.000 1.169 84 W HN 0.759 nan 8.180 nan 0.000 0.561 85 T N 3.760 117.732 114.554 -0.969 0.000 2.909 85 T HA 0.559 4.909 4.350 0.000 0.000 0.299 85 T C -2.625 171.029 174.700 -1.742 0.000 1.073 85 T CA -2.081 59.308 62.100 -1.185 0.000 0.999 85 T CB 1.523 70.079 68.868 -0.521 0.000 1.098 85 T HN 0.202 nan 8.240 nan 0.000 0.477 86 P HA 0.174 nan 4.420 nan 0.000 0.271 86 P C 0.098 177.174 177.300 -0.373 0.000 1.238 86 P CA -0.170 62.405 63.100 -0.875 0.000 0.794 86 P CB 0.357 31.772 31.700 -0.474 0.000 0.959 87 D N -0.030 120.330 120.400 -0.066 0.000 2.525 87 D HA 0.046 4.686 4.640 0.000 0.000 0.229 87 D C -0.036 176.363 176.300 0.165 0.000 1.202 87 D CA -0.067 53.980 54.000 0.078 0.000 0.828 87 D CB -0.458 40.469 40.800 0.212 0.000 1.008 87 D HN 0.041 nan 8.370 nan 0.000 0.493 88 I N 1.856 122.495 120.570 0.114 0.000 2.671 88 I HA 0.065 4.235 4.170 0.000 0.000 0.285 88 I C 0.367 176.597 176.117 0.189 0.000 1.148 88 I CA 0.533 61.927 61.300 0.156 0.000 1.386 88 I CB -0.659 37.414 38.000 0.121 0.000 1.406 88 I HN -0.082 nan 8.210 nan 0.000 0.540 89 T N 4.947 119.609 114.554 0.180 0.000 2.907 89 T HA 0.663 5.013 4.350 0.000 0.000 0.292 89 T C 0.131 174.742 174.700 -0.149 0.000 1.043 89 T CA -0.651 61.529 62.100 0.135 0.000 1.003 89 T CB 2.123 71.149 68.868 0.263 0.000 1.084 89 T HN 0.678 nan 8.240 nan 0.000 0.483 90 A N 0.992 123.594 122.820 -0.363 0.000 2.425 90 A HA 0.459 4.779 4.320 0.000 0.000 0.249 90 A C -0.080 177.410 177.584 -0.157 0.000 1.084 90 A CA -0.028 51.495 52.037 -0.856 0.000 0.781 90 A CB -0.076 18.432 19.000 -0.820 0.000 1.019 90 A HN 0.906 nan 8.150 nan 0.000 0.490 91 Y N 0.968 121.170 120.300 -0.164 0.000 2.497 91 Y HA 0.098 4.648 4.550 0.000 0.000 0.265 91 Y C 1.861 177.788 175.900 0.045 0.000 1.111 91 Y CA 0.599 58.723 58.100 0.041 0.000 1.288 91 Y CB 0.170 38.618 38.460 -0.020 0.000 1.082 91 Y HN 0.692 nan 8.280 nan 0.000 0.536 92 S N -0.653 115.129 115.700 0.137 0.000 2.558 92 S HA 0.290 4.760 4.470 0.000 0.000 0.238 92 S C 0.098 174.784 174.600 0.144 0.000 1.183 92 S CA -0.514 57.765 58.200 0.133 0.000 1.185 92 S CB -0.539 62.739 63.200 0.130 0.000 1.003 92 S HN 0.141 nan 8.310 nan 0.000 0.478 93 S N 1.107 116.877 115.700 0.116 0.000 2.614 93 S HA 0.470 4.940 4.470 0.000 0.000 0.265 93 S C 0.986 175.645 174.600 0.098 0.000 1.303 93 S CA 0.238 58.511 58.200 0.122 0.000 1.000 93 S CB 0.969 64.214 63.200 0.076 0.000 0.935 93 S HN 0.645 nan 8.310 nan 0.000 0.551 94 T N -1.763 112.841 114.554 0.084 0.000 2.975 94 T HA 0.395 4.745 4.350 0.000 0.000 0.261 94 T C 0.456 175.176 174.700 0.033 0.000 0.984 94 T CA -0.452 61.678 62.100 0.049 0.000 0.911 94 T CB -0.064 68.823 68.868 0.032 0.000 1.127 94 T HN 0.653 nan 8.240 nan 0.000 0.514 95 R N 0.927 121.449 120.500 0.037 0.000 2.855 95 R HA 0.583 4.923 4.340 0.000 0.000 0.266 95 R C -3.188 173.122 176.300 0.016 0.000 1.034 95 R CA -2.222 53.891 56.100 0.021 0.000 0.944 95 R CB 0.875 31.186 30.300 0.018 0.000 1.219 95 R HN 0.005 nan 8.270 nan 0.000 0.474 96 P HA 0.064 nan 4.420 nan 0.000 0.271 96 P C -0.514 176.788 177.300 0.003 0.000 1.233 96 P CA -0.310 62.784 63.100 -0.011 0.000 0.764 96 P CB 0.502 32.190 31.700 -0.019 0.000 0.825 97 V N 4.372 124.293 119.914 0.011 0.000 2.720 97 V HA -0.092 4.028 4.120 0.000 0.000 0.307 97 V C 0.800 176.898 176.094 0.006 0.000 1.071 97 V CA 0.488 62.804 62.300 0.027 0.000 1.199 97 V CB -0.346 31.509 31.823 0.054 0.000 0.900 97 V HN 0.525 nan 8.190 nan 0.000 0.494 98 Q N 2.820 122.617 119.800 -0.005 0.000 2.293 98 Q HA 0.534 4.874 4.340 0.000 0.000 0.261 98 Q C -0.996 174.987 176.000 -0.028 0.000 0.960 98 Q CA -0.739 55.054 55.803 -0.016 0.000 0.882 98 Q CB 2.305 31.032 28.738 -0.019 0.000 1.275 98 Q HN 0.595 nan 8.270 nan 0.000 0.445 99 V N 4.287 124.189 119.914 -0.019 0.000 2.432 99 V HA 0.131 4.251 4.120 0.000 0.000 0.275 99 V C 0.647 176.724 176.094 -0.028 0.000 1.043 99 V CA -0.098 62.188 62.300 -0.022 0.000 0.925 99 V CB 0.922 32.745 31.823 -0.001 0.000 0.985 99 V HN 0.756 nan 8.190 nan 0.000 0.466 100 L N 4.459 125.659 121.223 -0.039 0.000 2.769 100 L HA 0.312 4.652 4.340 0.000 0.000 0.240 100 L C 0.628 177.478 176.870 -0.033 0.000 1.163 100 L CA 0.176 54.995 54.840 -0.034 0.000 0.962 100 L CB -0.011 42.028 42.059 -0.034 0.000 1.258 100 L HN 0.858 nan 8.230 nan 0.000 0.513 101 S N -2.276 113.403 115.700 -0.036 0.000 2.672 101 S HA 0.677 5.147 4.470 0.000 0.000 0.271 101 S C -2.929 171.661 174.600 -0.016 0.000 1.171 101 S CA -1.105 57.071 58.200 -0.041 0.000 0.817 101 S CB 1.325 64.475 63.200 -0.084 0.000 1.150 101 S HN -0.222 nan 8.310 nan 0.000 0.478 102 P HA 0.395 nan 4.420 nan 0.000 0.274 102 P C -1.163 176.176 177.300 0.066 0.000 1.260 102 P CA -0.402 62.710 63.100 0.021 0.000 0.793 102 P CB 0.156 31.864 31.700 0.014 0.000 1.048 103 Q N 0.460 120.326 119.800 0.111 0.000 2.558 103 Q HA 0.485 4.825 4.340 0.000 0.000 0.252 103 Q C -0.921 175.173 176.000 0.157 0.000 1.015 103 Q CA -0.044 55.914 55.803 0.260 0.000 0.720 103 Q CB 0.628 29.542 28.738 0.294 0.000 1.215 103 Q HN 0.362 nan 8.270 nan 0.000 0.500 104 I N 0.977 121.652 120.570 0.176 0.000 2.498 104 I HA 0.730 4.900 4.170 0.000 0.000 0.290 104 I C -0.265 175.915 176.117 0.106 0.000 1.032 104 I CA -0.899 60.446 61.300 0.075 0.000 1.073 104 I CB 1.890 39.920 38.000 0.050 0.000 1.251 104 I HN 0.438 nan 8.210 nan 0.000 0.426 105 A N 5.076 127.887 122.820 -0.016 0.000 2.284 105 A HA 0.851 5.171 4.320 0.000 0.000 0.317 105 A C -1.013 176.505 177.584 -0.110 0.000 1.120 105 A CA -0.666 51.343 52.037 -0.048 0.000 0.900 105 A CB 1.946 20.832 19.000 -0.191 0.000 1.319 105 A HN 0.502 nan 8.150 nan 0.000 0.494 106 V N 0.705 120.518 119.914 -0.169 0.000 2.483 106 V HA 0.580 4.700 4.120 0.000 0.000 0.297 106 V C -1.186 174.720 176.094 -0.315 0.000 1.027 106 V CA -0.446 61.719 62.300 -0.224 0.000 0.855 106 V CB 1.363 33.105 31.823 -0.136 0.000 0.995 106 V HN 0.707 nan 8.190 nan 0.000 0.424 107 V N 5.961 125.590 119.914 -0.474 0.000 2.427 107 V HA 0.555 4.675 4.120 0.000 0.000 0.286 107 V C 0.474 176.474 176.094 -0.157 0.000 1.034 107 V CA -0.224 61.850 62.300 -0.377 0.000 0.893 107 V CB 1.756 33.296 31.823 -0.472 0.000 0.982 107 V HN 0.956 nan 8.190 nan 0.000 0.452 108 T N 3.408 117.870 114.554 -0.152 0.000 2.859 108 T HA 0.283 4.634 4.350 0.000 0.000 0.281 108 T C 1.276 175.652 174.700 -0.541 0.000 1.005 108 T CA -0.230 61.746 62.100 -0.205 0.000 1.025 108 T CB 0.912 69.628 68.868 -0.253 0.000 0.977 108 T HN 0.932 nan 8.240 nan 0.000 0.458 109 H N 2.224 120.759 119.070 -0.892 0.000 2.496 109 H HA -0.160 4.396 4.556 0.000 0.000 0.296 109 H C 1.119 175.913 175.328 -0.890 0.000 1.107 109 H CA 1.941 56.936 56.048 -1.756 0.000 1.263 109 H CB -0.073 28.818 29.762 -1.453 0.000 1.369 109 H HN 0.661 nan 8.280 nan 0.000 0.541 110 D N -0.359 119.457 120.400 -0.973 0.000 2.347 110 D HA 0.080 4.720 4.640 0.000 0.000 0.213 110 D C 1.738 177.838 176.300 -0.333 0.000 0.985 110 D CA 1.078 54.739 54.000 -0.566 0.000 0.879 110 D CB -0.221 40.256 40.800 -0.539 0.000 0.919 110 D HN 0.624 nan 8.370 nan 0.000 0.526 111 G N -0.488 108.120 108.800 -0.321 0.000 2.255 111 G HA2 -0.210 3.750 3.960 0.000 0.000 0.196 111 G HA3 -0.210 3.750 3.960 0.000 0.000 0.196 111 G C 0.233 175.009 174.900 -0.206 0.000 0.998 111 G CA 0.063 45.051 45.100 -0.186 0.000 0.656 111 G HN 0.351 nan 8.290 nan 0.000 0.490 112 S N 0.138 115.684 115.700 -0.255 0.000 2.552 112 S HA 0.460 4.930 4.470 0.000 0.000 0.289 112 S C 0.338 174.712 174.600 -0.376 0.000 1.304 112 S CA 0.261 58.288 58.200 -0.288 0.000 1.063 112 S CB 1.873 64.923 63.200 -0.250 0.000 0.848 112 S HN 0.802 nan 8.310 nan 0.000 0.499 113 V N 4.910 124.455 119.914 -0.614 0.000 2.540 113 V HA 0.517 4.637 4.120 0.000 0.000 0.302 113 V C -0.121 175.509 176.094 -0.773 0.000 1.035 113 V CA -0.575 61.262 62.300 -0.771 0.000 0.873 113 V CB 1.805 32.908 31.823 -1.200 0.000 0.992 113 V HN 0.845 nan 8.190 nan 0.000 0.428 114 M N 4.500 123.829 119.600 -0.452 0.000 2.662 114 M HA 0.746 5.226 4.480 0.000 0.000 0.310 114 M C -2.211 174.068 176.300 -0.036 0.000 1.204 114 M CA -0.684 54.465 55.300 -0.251 0.000 0.891 114 M CB 2.512 35.023 32.600 -0.149 0.000 1.732 114 M HN 0.673 nan 8.290 nan 0.000 0.467 115 F N 4.432 124.295 119.950 -0.145 0.000 2.670 115 F HA 0.503 5.030 4.527 0.000 0.000 0.332 115 F C -2.145 173.640 175.800 -0.025 0.000 1.179 115 F CA -0.918 57.049 58.000 -0.055 0.000 1.076 115 F CB 1.011 40.038 39.000 0.046 0.000 1.322 115 F HN 0.436 nan 8.300 nan 0.000 0.515 116 I N 8.059 128.476 120.570 -0.255 0.000 2.719 116 I HA 0.282 4.452 4.170 0.000 0.000 0.275 116 I C -2.561 173.336 176.117 -0.366 0.000 1.228 116 I CA -1.357 59.742 61.300 -0.335 0.000 1.035 116 I CB 1.209 39.102 38.000 -0.178 0.000 1.286 116 I HN 0.276 nan 8.210 nan 0.000 0.531 117 P HA 0.409 nan 4.420 nan 0.000 0.279 117 P C -0.398 176.797 177.300 -0.175 0.000 1.252 117 P CA -0.297 62.629 63.100 -0.289 0.000 0.811 117 P CB 1.591 33.122 31.700 -0.281 0.000 1.035 118 A N 2.252 124.998 122.820 -0.123 0.000 2.316 118 A HA 0.509 4.829 4.320 0.000 0.000 0.284 118 A C -0.081 177.462 177.584 -0.070 0.000 1.115 118 A CA -0.265 51.771 52.037 -0.001 0.000 0.812 118 A CB 0.336 19.350 19.000 0.023 0.000 1.064 118 A HN 0.525 nan 8.150 nan 0.000 0.489 119 Q N 0.493 120.188 119.800 -0.175 0.000 2.416 119 Q HA 0.475 4.815 4.340 0.000 0.000 0.281 119 Q C -1.079 174.673 176.000 -0.413 0.000 1.067 119 Q CA -0.656 54.968 55.803 -0.299 0.000 0.809 119 Q CB 2.696 31.185 28.738 -0.415 0.000 1.418 119 Q HN 0.823 nan 8.270 nan 0.000 0.411 120 R N 1.586 121.946 120.500 -0.233 0.000 2.476 120 R HA 0.606 4.946 4.340 0.000 0.000 0.305 120 R C -1.638 174.633 176.300 -0.048 0.000 0.965 120 R CA -0.601 55.405 56.100 -0.156 0.000 0.867 120 R CB 1.004 31.259 30.300 -0.075 0.000 1.176 120 R HN 0.558 nan 8.270 nan 0.000 0.447 121 L N 2.678 123.933 121.223 0.053 0.000 2.365 121 L HA 0.522 4.862 4.340 0.000 0.000 0.273 121 L C -1.301 175.714 176.870 0.242 0.000 1.000 121 L CA -0.046 54.916 54.840 0.204 0.000 0.819 121 L CB 2.503 44.810 42.059 0.413 0.000 1.284 121 L HN 0.583 nan 8.230 nan 0.000 0.418 122 S N 5.115 120.929 115.700 0.189 0.000 2.456 122 S HA 0.743 5.213 4.470 0.000 0.000 0.316 122 S C -0.806 173.916 174.600 0.204 0.000 1.089 122 S CA -0.396 57.883 58.200 0.131 0.000 1.101 122 S CB 0.521 63.751 63.200 0.050 0.000 0.995 122 S HN 0.510 nan 8.310 nan 0.000 0.468 123 F N -0.036 119.936 119.950 0.037 0.000 2.664 123 F HA 0.713 5.241 4.527 0.000 0.000 0.329 123 F C -0.751 175.067 175.800 0.029 0.000 1.090 123 F CA -1.748 56.270 58.000 0.029 0.000 0.978 123 F CB 0.861 39.877 39.000 0.026 0.000 1.378 123 F HN 0.262 nan 8.300 nan 0.000 0.495 124 M N 2.670 122.364 119.600 0.158 0.000 2.184 124 M HA 0.387 4.867 4.480 0.000 0.000 0.351 124 M C -0.965 175.340 176.300 0.010 0.000 1.395 124 M CA -0.023 55.302 55.300 0.042 0.000 1.117 124 M CB 0.593 33.254 32.600 0.102 0.000 1.708 124 M HN 0.711 nan 8.290 nan 0.000 0.468 125 c N 3.716 122.243 118.600 -0.122 0.000 2.947 125 c HA 0.236 4.806 4.570 0.000 0.000 0.401 125 c C -1.083 172.973 174.090 -0.056 0.000 1.019 125 c CA -0.946 55.339 56.329 -0.073 0.000 1.230 125 c CB 1.295 43.703 42.510 -0.171 0.000 1.644 125 c HN 0.874 nan 8.230 nan 0.000 0.523 126 D N 6.596 126.988 120.400 -0.014 0.000 2.336 126 D HA 0.333 4.974 4.640 0.000 0.000 0.249 126 D C -1.410 174.875 176.300 -0.026 0.000 1.213 126 D CA -1.452 52.537 54.000 -0.019 0.000 0.870 126 D CB 1.508 42.302 40.800 -0.010 0.000 1.076 126 D HN 0.506 nan 8.370 nan 0.000 0.483 127 P HA 0.070 nan 4.420 nan 0.000 0.268 127 P C 0.009 177.267 177.300 -0.069 0.000 1.329 127 P CA -0.162 62.905 63.100 -0.055 0.000 0.899 127 P CB -0.294 31.398 31.700 -0.014 0.000 1.378 128 T N -1.508 113.019 114.554 -0.045 0.000 2.792 128 T HA 0.362 4.712 4.350 0.000 0.000 0.286 128 T C 1.201 175.865 174.700 -0.059 0.000 0.970 128 T CA 0.829 62.906 62.100 -0.039 0.000 1.187 128 T CB -0.390 68.463 68.868 -0.025 0.000 0.915 128 T HN 0.303 nan 8.240 nan 0.000 0.529 129 G N 1.737 110.500 108.800 -0.061 0.000 2.227 129 G HA2 -0.242 3.718 3.960 0.000 0.000 0.168 129 G HA3 -0.242 3.718 3.960 0.000 0.000 0.168 129 G C 0.686 175.524 174.900 -0.103 0.000 1.006 129 G CA 0.105 45.160 45.100 -0.075 0.000 0.684 129 G HN 1.000 nan 8.290 nan 0.000 0.489 130 V N 2.072 121.920 119.914 -0.110 0.000 2.295 130 V HA 0.028 4.148 4.120 0.000 0.000 0.246 130 V C 1.305 177.394 176.094 -0.008 0.000 1.049 130 V CA 2.562 64.793 62.300 -0.115 0.000 1.024 130 V CB -0.182 31.611 31.823 -0.051 0.000 0.648 130 V HN 0.597 nan 8.190 nan 0.000 0.447 131 D N 1.340 121.749 120.400 0.015 0.000 2.558 131 D HA 0.292 4.932 4.640 0.000 0.000 0.221 131 D C -0.177 176.125 176.300 0.002 0.000 1.143 131 D CA 0.743 54.758 54.000 0.026 0.000 1.010 131 D CB 0.366 41.184 40.800 0.029 0.000 1.068 131 D HN 0.576 nan 8.370 nan 0.000 0.511 132 S N 0.236 115.934 115.700 -0.004 0.000 2.645 132 S HA 0.099 4.569 4.470 0.000 0.000 0.268 132 S C 0.586 175.178 174.600 -0.013 0.000 1.110 132 S CA -0.855 57.338 58.200 -0.012 0.000 0.823 132 S CB 1.706 64.893 63.200 -0.022 0.000 1.091 132 S HN 0.054 nan 8.310 nan 0.000 0.466 133 E N 0.992 121.185 120.200 -0.011 0.000 2.038 133 E HA -0.184 4.166 4.350 0.000 0.000 0.195 133 E C 1.482 178.071 176.600 -0.017 0.000 1.000 133 E CA 1.967 58.361 56.400 -0.010 0.000 0.803 133 E CB -0.238 29.457 29.700 -0.008 0.000 0.750 133 E HN 0.785 nan 8.360 nan 0.000 0.448 134 E N -0.493 119.691 120.200 -0.026 0.000 2.208 134 E HA -0.002 4.348 4.350 0.000 0.000 0.193 134 E C 1.069 177.635 176.600 -0.056 0.000 0.988 134 E CA 0.452 56.831 56.400 -0.034 0.000 0.828 134 E CB 0.055 29.736 29.700 -0.031 0.000 0.763 134 E HN 0.350 nan 8.360 nan 0.000 0.478 135 G N 0.195 108.950 108.800 -0.076 0.000 2.553 135 G HA2 -0.270 3.691 3.960 0.000 0.000 0.242 135 G HA3 -0.270 3.691 3.960 0.000 0.000 0.242 135 G C -0.660 174.117 174.900 -0.206 0.000 1.277 135 G CA -0.336 44.678 45.100 -0.144 0.000 0.910 135 G HN 0.453 nan 8.290 nan 0.000 0.576 136 V N -0.419 119.290 119.914 -0.343 0.000 3.000 136 V HA 0.730 4.850 4.120 0.000 0.000 0.300 136 V C -0.055 175.857 176.094 -0.303 0.000 1.251 136 V CA 0.522 62.622 62.300 -0.333 0.000 0.972 136 V CB 2.058 33.642 31.823 -0.399 0.000 1.065 136 V HN 1.638 nan 8.190 nan 0.000 0.431 137 T N 4.295 118.783 114.554 -0.109 0.000 2.902 137 T HA 0.645 4.995 4.350 0.000 0.000 0.283 137 T C -0.789 173.977 174.700 0.110 0.000 1.009 137 T CA -0.363 61.749 62.100 0.019 0.000 1.051 137 T CB 1.281 70.162 68.868 0.023 0.000 0.999 137 T HN 0.826 nan 8.240 nan 0.000 0.474 138 c N 2.498 121.237 118.600 0.233 0.000 2.446 138 c HA 0.838 5.408 4.570 0.000 0.000 0.329 138 c C 0.125 174.369 174.090 0.256 0.000 1.166 138 c CA -0.744 55.797 56.329 0.353 0.000 1.341 138 c CB 0.188 43.065 42.510 0.611 0.000 1.970 138 c HN 1.082 nan 8.230 nan 0.000 0.452 139 A N 2.544 125.488 122.820 0.206 0.000 2.365 139 A HA 0.893 5.213 4.320 0.000 0.000 0.318 139 A C -1.147 176.420 177.584 -0.028 0.000 1.091 139 A CA -0.498 51.567 52.037 0.046 0.000 0.763 139 A CB 1.517 20.546 19.000 0.047 0.000 1.248 139 A HN 1.190 nan 8.150 nan 0.000 0.442 140 V N 3.533 123.334 119.914 -0.188 0.000 2.559 140 V HA 0.331 4.451 4.120 0.000 0.000 0.289 140 V C -0.599 175.427 176.094 -0.114 0.000 1.036 140 V CA -0.667 61.488 62.300 -0.242 0.000 0.887 140 V CB 1.218 32.632 31.823 -0.681 0.000 1.022 140 V HN 0.943 nan 8.190 nan 0.000 0.442 141 K N 5.592 125.965 120.400 -0.045 0.000 2.382 141 K HA 0.436 4.756 4.320 0.000 0.000 0.275 141 K C -1.059 175.431 176.600 -0.183 0.000 1.009 141 K CA 0.366 56.660 56.287 0.013 0.000 0.970 141 K CB 0.772 33.339 32.500 0.112 0.000 0.934 141 K HN 0.542 nan 8.250 nan 0.000 0.479 142 F N 0.015 119.837 119.950 -0.213 0.000 2.532 142 F HA 0.586 5.113 4.527 0.000 0.000 0.321 142 F C 0.705 176.282 175.800 -0.372 0.000 1.089 142 F CA -0.263 57.562 58.000 -0.291 0.000 0.926 142 F CB 2.588 41.578 39.000 -0.016 0.000 1.168 142 F HN 0.663 nan 8.300 nan 0.000 0.459 143 G N 0.404 108.957 108.800 -0.412 0.000 2.495 143 G HA2 0.370 4.330 3.960 0.000 0.000 0.294 143 G HA3 0.370 4.330 3.960 0.000 0.000 0.294 143 G C -1.752 173.158 174.900 0.016 0.000 1.397 143 G CA -0.852 44.155 45.100 -0.155 0.000 0.790 143 G HN 0.599 nan 8.290 nan 0.000 0.486 144 S N -0.522 115.331 115.700 0.256 0.000 2.564 144 S HA 0.171 4.641 4.470 0.000 0.000 0.278 144 S C 1.029 175.911 174.600 0.471 0.000 1.333 144 S CA -0.202 58.213 58.200 0.359 0.000 1.048 144 S CB 0.349 63.786 63.200 0.395 0.000 0.900 144 S HN 0.574 nan 8.310 nan 0.000 0.505 145 W N 4.134 125.590 121.300 0.261 0.000 2.392 145 W HA -0.031 4.629 4.660 0.000 0.000 0.279 145 W C 1.093 177.666 176.519 0.090 0.000 1.225 145 W CA 1.621 59.092 57.345 0.210 0.000 1.233 145 W CB 0.193 29.723 29.460 0.118 0.000 1.122 145 W HN 0.723 nan 8.180 nan 0.000 0.561 146 V N -4.322 115.651 119.914 0.098 0.000 3.509 146 V HA 0.274 4.394 4.120 0.000 0.000 0.286 146 V C -0.983 174.967 176.094 -0.240 0.000 1.618 146 V CA -0.459 61.755 62.300 -0.143 0.000 1.088 146 V CB -0.975 30.712 31.823 -0.226 0.000 0.909 146 V HN -0.077 nan 8.190 nan 0.000 0.429 147 Y N 2.159 122.567 120.300 0.180 0.000 2.409 147 Y HA 0.796 5.346 4.550 0.000 0.000 0.339 147 Y C 1.008 177.005 175.900 0.161 0.000 1.033 147 Y CA -0.031 58.165 58.100 0.160 0.000 1.094 147 Y CB 1.973 40.527 38.460 0.156 0.000 1.210 147 Y HN 0.312 nan 8.280 nan 0.000 0.456 148 S N 0.259 116.087 115.700 0.213 0.000 2.671 148 S HA 0.383 4.853 4.470 0.000 0.000 0.272 148 S C 1.477 176.005 174.600 -0.119 0.000 1.174 148 S CA -0.229 57.877 58.200 -0.157 0.000 1.004 148 S CB 0.894 63.721 63.200 -0.621 0.000 1.077 148 S HN 0.920 nan 8.310 nan 0.000 0.553 149 G N -0.365 108.225 108.800 -0.350 0.000 2.470 149 G HA2 -0.072 3.888 3.960 0.000 0.000 0.220 149 G HA3 -0.072 3.888 3.960 0.000 0.000 0.220 149 G C 0.697 175.540 174.900 -0.095 0.000 1.121 149 G CA 0.304 45.267 45.100 -0.227 0.000 0.766 149 G HN 0.580 nan 8.290 nan 0.000 0.553 150 F N 0.682 120.574 119.950 -0.097 0.000 2.604 150 F HA 0.182 4.709 4.527 0.000 0.000 0.298 150 F C 2.359 178.153 175.800 -0.010 0.000 1.131 150 F CA 0.568 58.540 58.000 -0.047 0.000 1.457 150 F CB 0.164 39.136 39.000 -0.047 0.000 1.095 150 F HN 0.298 nan 8.300 nan 0.000 0.574 151 E N -1.099 119.212 120.200 0.185 0.000 2.367 151 E HA 0.287 4.637 4.350 0.000 0.000 0.204 151 E C 0.196 176.790 176.600 -0.009 0.000 0.840 151 E CA 0.237 56.698 56.400 0.102 0.000 1.051 151 E CB 1.055 30.884 29.700 0.215 0.000 1.051 151 E HN 0.079 nan 8.360 nan 0.000 0.509 152 I N 1.855 122.451 120.570 0.043 0.000 2.447 152 I HA 0.192 4.362 4.170 0.000 0.000 0.287 152 I C -1.289 174.867 176.117 0.065 0.000 1.023 152 I CA -0.825 60.496 61.300 0.036 0.000 1.083 152 I CB 1.894 39.931 38.000 0.062 0.000 1.245 152 I HN -0.085 nan 8.210 nan 0.000 0.434 153 D N 7.164 127.599 120.400 0.059 0.000 2.479 153 D HA 0.232 4.872 4.640 0.000 0.000 0.218 153 D C -0.744 175.593 176.300 0.061 0.000 1.131 153 D CA -0.423 53.608 54.000 0.052 0.000 0.916 153 D CB 0.735 41.564 40.800 0.048 0.000 1.022 153 D HN 0.166 nan 8.370 nan 0.000 0.515 154 L N 3.762 125.023 121.223 0.063 0.000 2.418 154 L HA 0.337 4.677 4.340 0.000 0.000 0.274 154 L C -0.213 176.686 176.870 0.049 0.000 1.135 154 L CA 0.567 55.447 54.840 0.066 0.000 0.870 154 L CB 0.109 42.216 42.059 0.080 0.000 1.154 154 L HN 0.297 nan 8.230 nan 0.000 0.462 155 K N 2.210 122.637 120.400 0.045 0.000 2.435 155 K HA 0.687 5.007 4.320 0.000 0.000 0.251 155 K C -0.803 175.808 176.600 0.019 0.000 0.954 155 K CA -0.787 55.519 56.287 0.031 0.000 0.820 155 K CB 2.157 34.675 32.500 0.031 0.000 1.292 155 K HN 0.660 nan 8.250 nan 0.000 0.436 156 T N -2.480 112.082 114.554 0.013 0.000 2.885 156 T HA 0.292 4.642 4.350 0.000 0.000 0.285 156 T C 0.130 174.831 174.700 0.002 0.000 1.019 156 T CA -0.782 61.318 62.100 0.001 0.000 1.010 156 T CB 1.593 70.466 68.868 0.009 0.000 1.022 156 T HN 0.378 nan 8.240 nan 0.000 0.466 157 D N 0.444 120.841 120.400 -0.005 0.000 2.333 157 D HA 0.103 4.743 4.640 0.000 0.000 0.208 157 D C 0.461 176.760 176.300 -0.001 0.000 0.984 157 D CA 0.874 54.873 54.000 -0.003 0.000 0.873 157 D CB 0.725 41.521 40.800 -0.007 0.000 0.935 157 D HN 0.700 nan 8.370 nan 0.000 0.521 158 T N -0.677 113.877 114.554 0.000 0.000 2.932 158 T HA 0.131 4.481 4.350 0.000 0.000 0.318 158 T C -0.678 174.025 174.700 0.005 0.000 1.265 158 T CA -0.692 61.409 62.100 0.002 0.000 1.036 158 T CB 1.658 70.526 68.868 0.001 0.000 1.209 158 T HN -0.357 nan 8.240 nan 0.000 0.484 159 D N 1.971 122.372 120.400 0.003 0.000 2.349 159 D HA 0.090 4.730 4.640 0.000 0.000 0.224 159 D C 0.283 176.580 176.300 -0.004 0.000 1.029 159 D CA 0.619 54.620 54.000 0.001 0.000 0.879 159 D CB 0.387 41.187 40.800 -0.000 0.000 0.906 159 D HN 0.411 nan 8.370 nan 0.000 0.528 160 Q N 0.775 120.574 119.800 -0.003 0.000 2.325 160 Q HA 0.278 4.618 4.340 0.000 0.000 0.262 160 Q C -0.252 175.746 176.000 -0.004 0.000 0.968 160 Q CA -0.584 55.214 55.803 -0.009 0.000 0.877 160 Q CB 2.725 31.459 28.738 -0.007 0.000 1.253 160 Q HN -0.087 nan 8.270 nan 0.000 0.448 161 V N 2.607 122.510 119.914 -0.018 0.000 2.585 161 V HA -0.086 4.034 4.120 0.000 0.000 0.296 161 V C 0.447 176.540 176.094 -0.003 0.000 1.035 161 V CA -0.033 62.260 62.300 -0.013 0.000 1.084 161 V CB 0.617 32.398 31.823 -0.070 0.000 0.953 161 V HN 0.672 nan 8.190 nan 0.000 0.483 162 D N 4.265 124.676 120.400 0.020 0.000 2.401 162 D HA 0.163 4.803 4.640 0.000 0.000 0.254 162 D C 0.455 176.770 176.300 0.025 0.000 1.192 162 D CA 0.208 54.221 54.000 0.021 0.000 0.885 162 D CB 0.550 41.368 40.800 0.030 0.000 1.147 162 D HN 0.473 nan 8.370 nan 0.000 0.478 163 L N 3.074 124.313 121.223 0.026 0.000 2.965 163 L HA 0.122 4.462 4.340 0.000 0.000 0.254 163 L C 1.551 178.474 176.870 0.088 0.000 1.220 163 L CA -0.186 54.687 54.840 0.056 0.000 1.023 163 L CB 0.124 42.181 42.059 -0.004 0.000 1.355 163 L HN 0.417 nan 8.230 nan 0.000 0.545 164 S N -2.629 113.107 115.700 0.060 0.000 2.607 164 S HA 0.037 4.507 4.470 0.000 0.000 0.224 164 S C 1.242 175.881 174.600 0.065 0.000 0.969 164 S CA 0.283 58.520 58.200 0.062 0.000 0.927 164 S CB 0.064 63.292 63.200 0.046 0.000 0.772 164 S HN 0.291 nan 8.310 nan 0.000 0.533 165 S N -0.504 115.231 115.700 0.060 0.000 2.733 165 S HA 0.273 4.743 4.470 0.000 0.000 0.247 165 S C -0.171 174.461 174.600 0.053 0.000 1.043 165 S CA -0.690 57.525 58.200 0.025 0.000 1.066 165 S CB -0.221 62.931 63.200 -0.080 0.000 1.045 165 S HN 0.612 nan 8.310 nan 0.000 0.586 166 Y N 3.560 123.867 120.300 0.012 0.000 2.805 166 Y HA 0.014 4.564 4.550 0.000 0.000 0.331 166 Y C 0.213 176.187 175.900 0.123 0.000 1.241 166 Y CA -0.580 57.551 58.100 0.052 0.000 1.546 166 Y CB -0.054 38.429 38.460 0.039 0.000 1.248 166 Y HN 0.275 nan 8.280 nan 0.000 0.559 167 Y N 6.212 126.181 120.300 -0.553 0.000 2.805 167 Y HA 0.091 4.641 4.550 0.000 0.000 0.331 167 Y C 1.095 176.905 175.900 -0.150 0.000 1.241 167 Y CA -0.306 57.600 58.100 -0.324 0.000 1.546 167 Y CB 0.528 38.764 38.460 -0.373 0.000 1.248 167 Y HN 0.801 nan 8.280 nan 0.000 0.559 168 A N 3.622 126.357 122.820 -0.142 0.000 1.933 168 A HA -0.121 4.199 4.320 0.000 0.000 0.218 168 A C 1.820 179.128 177.584 -0.460 0.000 1.175 168 A CA 1.871 53.782 52.037 -0.211 0.000 0.628 168 A CB -0.427 18.514 19.000 -0.098 0.000 0.814 168 A HN 0.626 nan 8.150 nan 0.000 0.444 169 S N -0.231 114.788 115.700 -1.136 0.000 2.561 169 S HA 0.244 4.714 4.470 0.000 0.000 0.245 169 S C 0.463 174.561 174.600 -0.838 0.000 1.001 169 S CA 0.006 57.657 58.200 -0.916 0.000 1.002 169 S CB -0.160 62.625 63.200 -0.691 0.000 0.805 169 S HN 0.523 nan 8.310 nan 0.000 0.458 170 S N 1.364 116.688 115.700 -0.627 0.000 2.572 170 S HA 0.190 4.660 4.470 0.000 0.000 0.279 170 S C 1.169 175.714 174.600 -0.092 0.000 1.341 170 S CA -0.245 57.877 58.200 -0.130 0.000 1.043 170 S CB 0.552 63.694 63.200 -0.096 0.000 0.887 170 S HN 0.378 nan 8.310 nan 0.000 0.516 171 K N 1.977 122.296 120.400 -0.135 0.000 2.515 171 K HA 0.008 4.328 4.320 0.000 0.000 0.196 171 K C -0.606 175.670 176.600 -0.541 0.000 1.038 171 K CA 0.844 56.889 56.287 -0.404 0.000 0.967 171 K CB -0.011 32.107 32.500 -0.638 0.000 0.780 171 K HN 0.612 nan 8.250 nan 0.000 0.483 172 Y N 0.318 120.727 120.300 0.182 0.000 2.602 172 Y HA 0.214 4.764 4.550 0.000 0.000 0.342 172 Y C -0.240 175.812 175.900 0.252 0.000 1.029 172 Y CA -1.524 56.722 58.100 0.242 0.000 1.080 172 Y CB 1.352 40.002 38.460 0.316 0.000 1.284 172 Y HN -0.061 nan 8.280 nan 0.000 0.485 173 E N 1.533 121.941 120.200 0.347 0.000 2.222 173 E HA 0.463 4.813 4.350 0.000 0.000 0.267 173 E C -1.398 175.256 176.600 0.091 0.000 0.884 173 E CA -0.879 55.620 56.400 0.165 0.000 0.764 173 E CB 1.495 31.259 29.700 0.106 0.000 1.169 173 E HN 0.427 nan 8.360 nan 0.000 0.413 174 I N 5.253 125.747 120.570 -0.127 0.000 2.406 174 I HA -0.009 4.161 4.170 0.000 0.000 0.293 174 I C 1.317 177.410 176.117 -0.040 0.000 1.101 174 I CA -0.001 61.222 61.300 -0.128 0.000 1.334 174 I CB -0.188 37.601 38.000 -0.351 0.000 1.421 174 I HN 0.840 nan 8.210 nan 0.000 0.513 175 L N 4.354 125.593 121.223 0.027 0.000 2.093 175 L HA -0.084 4.256 4.340 0.000 0.000 0.208 175 L C 0.948 177.815 176.870 -0.005 0.000 1.085 175 L CA 1.010 55.857 54.840 0.012 0.000 0.755 175 L CB -0.267 41.803 42.059 0.018 0.000 0.904 175 L HN 0.841 nan 8.230 nan 0.000 0.435 176 S N -1.766 113.932 115.700 -0.003 0.000 2.578 176 S HA 0.726 5.196 4.470 0.000 0.000 0.272 176 S C -1.159 173.425 174.600 -0.026 0.000 1.145 176 S CA -0.346 57.842 58.200 -0.019 0.000 0.835 176 S CB 2.215 65.409 63.200 -0.011 0.000 1.104 176 S HN 0.099 nan 8.310 nan 0.000 0.458 177 A N 1.728 124.520 122.820 -0.047 0.000 2.547 177 A HA 0.763 5.083 4.320 0.000 0.000 0.279 177 A C -0.255 177.288 177.584 -0.068 0.000 1.088 177 A CA -0.223 51.773 52.037 -0.069 0.000 0.796 177 A CB 0.693 19.633 19.000 -0.101 0.000 1.308 177 A HN 1.738 nan 8.150 nan 0.000 0.415 178 T N -0.252 114.259 114.554 -0.072 0.000 2.887 178 T HA 0.654 5.004 4.350 0.000 0.000 0.288 178 T C -0.420 174.229 174.700 -0.084 0.000 1.021 178 T CA -0.642 61.423 62.100 -0.059 0.000 1.000 178 T CB 1.549 70.397 68.868 -0.034 0.000 1.034 178 T HN 0.752 nan 8.240 nan 0.000 0.467 179 Q N 0.766 120.537 119.800 -0.048 0.000 2.849 179 Q HA 0.398 4.738 4.340 0.000 0.000 0.289 179 Q C -0.948 175.054 176.000 0.004 0.000 1.012 179 Q CA -0.773 55.015 55.803 -0.026 0.000 0.899 179 Q CB 0.149 28.918 28.738 0.052 0.000 1.235 179 Q HN 0.591 nan 8.270 nan 0.000 0.457 180 T N 1.426 115.979 114.554 -0.002 0.000 2.817 180 T HA 0.262 4.612 4.350 0.000 0.000 0.293 180 T C -0.317 174.397 174.700 0.023 0.000 0.964 180 T CA -0.630 61.476 62.100 0.010 0.000 1.085 180 T CB 1.182 70.054 68.868 0.007 0.000 0.921 180 T HN 0.448 nan 8.240 nan 0.000 0.502 181 R N 2.633 123.148 120.500 0.025 0.000 2.265 181 R HA 0.319 4.660 4.340 0.000 0.000 0.319 181 R C -0.792 175.524 176.300 0.026 0.000 1.006 181 R CA -0.495 55.624 56.100 0.032 0.000 0.880 181 R CB 0.655 30.974 30.300 0.030 0.000 1.077 181 R HN 0.646 nan 8.270 nan 0.000 0.454 182 Q N 2.422 122.240 119.800 0.030 0.000 2.342 182 Q HA 0.414 4.754 4.340 0.000 0.000 0.267 182 Q C -1.226 174.778 176.000 0.006 0.000 1.038 182 Q CA -0.949 54.866 55.803 0.020 0.000 0.832 182 Q CB 3.116 31.870 28.738 0.026 0.000 1.323 182 Q HN 0.408 nan 8.270 nan 0.000 0.448 183 V N 2.878 122.782 119.914 -0.016 0.000 2.357 183 V HA 0.281 4.401 4.120 0.000 0.000 0.284 183 V C -0.583 175.438 176.094 -0.122 0.000 1.018 183 V CA -0.947 61.313 62.300 -0.067 0.000 0.841 183 V CB 1.287 33.083 31.823 -0.046 0.000 0.991 183 V HN 0.653 nan 8.190 nan 0.000 0.437 184 Q N 2.939 122.597 119.800 -0.237 0.000 2.257 184 Q HA 0.477 4.817 4.340 0.000 0.000 0.255 184 Q C -0.890 174.741 176.000 -0.615 0.000 0.920 184 Q CA -0.350 55.200 55.803 -0.422 0.000 0.927 184 Q CB 1.762 30.095 28.738 -0.675 0.000 1.229 184 Q HN 0.748 nan 8.270 nan 0.000 0.433 185 H N 1.686 120.518 119.070 -0.396 0.000 2.595 185 H HA 0.317 4.873 4.556 0.000 0.000 0.313 185 H C -1.021 174.164 175.328 -0.238 0.000 1.023 185 H CA -0.264 55.626 56.048 -0.264 0.000 1.218 185 H CB 0.489 30.172 29.762 -0.131 0.000 1.403 185 H HN 0.386 nan 8.280 nan 0.000 0.477 186 Y N 1.279 121.646 120.300 0.111 0.000 2.328 186 Y HA 0.068 4.618 4.550 0.000 0.000 0.337 186 Y C 1.691 177.637 175.900 0.077 0.000 1.008 186 Y CA -0.791 57.356 58.100 0.079 0.000 1.129 186 Y CB 1.581 40.075 38.460 0.056 0.000 1.185 186 Y HN 0.728 nan 8.280 nan 0.000 0.476 187 S N 0.319 116.152 115.700 0.221 0.000 2.423 187 S HA -0.273 4.197 4.470 0.000 0.000 0.238 187 S C 1.895 176.567 174.600 0.119 0.000 1.028 187 S CA 1.499 59.780 58.200 0.135 0.000 1.000 187 S CB -1.141 62.116 63.200 0.096 0.000 0.797 187 S HN 0.910 nan 8.310 nan 0.000 0.487 188 C N 0.266 119.643 119.300 0.129 0.000 2.432 188 C HA 0.405 4.865 4.460 0.000 0.000 0.280 188 C C 1.090 176.143 174.990 0.105 0.000 1.353 188 C CA -0.967 58.101 59.018 0.084 0.000 1.766 188 C CB -2.026 25.735 27.740 0.035 0.000 1.924 188 C HN 0.658 nan 8.230 nan 0.000 0.509 189 C N -0.048 119.349 119.300 0.161 0.000 2.783 189 C HA 0.499 4.959 4.460 0.000 0.000 0.312 189 C C -1.448 173.639 174.990 0.161 0.000 1.182 189 C CA -0.572 58.548 59.018 0.170 0.000 1.432 189 C CB 1.391 29.273 27.740 0.237 0.000 1.933 189 C HN 0.183 nan 8.230 nan 0.000 0.473 190 P HA -0.059 nan 4.420 nan 0.000 0.217 190 P C 0.251 177.631 177.300 0.134 0.000 1.151 190 P CA 1.261 64.461 63.100 0.166 0.000 0.828 190 P CB 0.129 31.941 31.700 0.187 0.000 0.788 191 E N 1.119 121.327 120.200 0.013 0.000 2.266 191 E HA 0.250 4.600 4.350 0.000 0.000 0.277 191 E C -2.640 173.532 176.600 -0.712 0.000 1.018 191 E CA -2.626 53.479 56.400 -0.492 0.000 0.840 191 E CB 0.547 30.053 29.700 -0.323 0.000 1.082 191 E HN 0.095 nan 8.360 nan 0.000 0.395 192 P HA 0.277 nan 4.420 nan 0.000 0.279 192 P C -1.284 175.453 177.300 -0.940 0.000 1.252 192 P CA -0.484 62.062 63.100 -0.922 0.000 0.811 192 P CB 0.438 31.556 31.700 -0.970 0.000 1.035 193 Y N -0.061 120.031 120.300 -0.346 0.000 2.425 193 Y HA 0.518 5.068 4.550 0.000 0.000 0.344 193 Y C 0.367 176.194 175.900 -0.122 0.000 0.969 193 Y CA -0.645 57.363 58.100 -0.154 0.000 1.052 193 Y CB 1.840 40.287 38.460 -0.022 0.000 1.215 193 Y HN 0.102 nan 8.280 nan 0.000 0.451 194 I N 3.198 123.833 120.570 0.109 0.000 2.465 194 I HA 0.436 4.606 4.170 0.000 0.000 0.291 194 I C -1.307 174.900 176.117 0.149 0.000 1.014 194 I CA -0.836 60.512 61.300 0.080 0.000 1.093 194 I CB 2.034 40.055 38.000 0.034 0.000 1.267 194 I HN 0.630 nan 8.210 nan 0.000 0.431 195 D N 4.456 124.930 120.400 0.124 0.000 2.601 195 D HA 0.575 5.215 4.640 0.000 0.000 0.230 195 D C -1.281 175.076 176.300 0.095 0.000 1.106 195 D CA -0.634 53.441 54.000 0.125 0.000 0.873 195 D CB 2.294 43.196 40.800 0.170 0.000 1.515 195 D HN 0.150 nan 8.370 nan 0.000 0.468 196 V N 1.663 121.641 119.914 0.108 0.000 2.357 196 V HA 0.353 4.473 4.120 0.000 0.000 0.284 196 V C -0.214 175.953 176.094 0.121 0.000 1.018 196 V CA -0.899 61.465 62.300 0.107 0.000 0.841 196 V CB 1.102 32.996 31.823 0.119 0.000 0.991 196 V HN 0.694 nan 8.190 nan 0.000 0.437 197 N N 4.543 123.282 118.700 0.066 0.000 2.462 197 N HA 0.250 4.990 4.740 0.000 0.000 0.242 197 N C -0.779 174.708 175.510 -0.039 0.000 1.010 197 N CA -0.743 52.329 53.050 0.037 0.000 0.939 197 N CB 1.105 39.611 38.487 0.031 0.000 1.127 197 N HN 0.526 nan 8.380 nan 0.000 0.509 198 L N 5.766 126.930 121.223 -0.099 0.000 2.407 198 L HA 0.250 4.590 4.340 0.000 0.000 0.282 198 L C -1.057 175.693 176.870 -0.200 0.000 1.110 198 L CA -0.066 54.599 54.840 -0.291 0.000 0.863 198 L CB 0.612 42.323 42.059 -0.580 0.000 1.207 198 L HN 0.195 nan 8.230 nan 0.000 0.454 199 V N 6.058 125.888 119.914 -0.140 0.000 2.409 199 V HA 0.504 4.624 4.120 0.000 0.000 0.291 199 V C -0.417 175.650 176.094 -0.045 0.000 1.020 199 V CA -0.684 61.580 62.300 -0.060 0.000 0.848 199 V CB 1.748 33.557 31.823 -0.024 0.000 0.990 199 V HN 0.419 nan 8.190 nan 0.000 0.430 200 V N 4.825 124.754 119.914 0.024 0.000 2.409 200 V HA 0.438 4.558 4.120 0.000 0.000 0.290 200 V C -0.115 176.122 176.094 0.238 0.000 1.017 200 V CA -0.853 61.493 62.300 0.076 0.000 0.841 200 V CB 1.657 33.495 31.823 0.024 0.000 1.003 200 V HN 0.865 nan 8.190 nan 0.000 0.426 201 K N 5.747 126.245 120.400 0.163 0.000 2.211 201 K HA 0.741 5.061 4.320 0.000 0.000 0.275 201 K C -1.150 175.581 176.600 0.219 0.000 1.024 201 K CA -0.362 56.008 56.287 0.138 0.000 0.887 201 K CB 1.015 33.538 32.500 0.038 0.000 1.084 201 K HN 0.612 nan 8.250 nan 0.000 0.463 202 F N 1.263 121.203 119.950 -0.016 0.000 2.713 202 F HA 0.582 5.109 4.527 0.000 0.000 0.311 202 F C -1.525 174.300 175.800 0.042 0.000 1.141 202 F CA -1.201 56.799 58.000 0.001 0.000 0.939 202 F CB 0.964 39.955 39.000 -0.016 0.000 1.325 202 F HN 0.575 nan 8.300 nan 0.000 0.453 203 R N 0.004 120.614 120.500 0.183 0.000 2.781 203 R HA 0.534 4.874 4.340 0.000 0.000 0.269 203 R C -1.696 174.823 176.300 0.365 0.000 1.025 203 R CA -1.063 55.114 56.100 0.128 0.000 0.914 203 R CB 1.813 32.135 30.300 0.036 0.000 1.236 203 R HN 0.747 nan 8.270 nan 0.000 0.465 204 E N 1.823 122.194 120.200 0.284 0.000 2.344 204 E HA 0.066 4.416 4.350 0.000 0.000 0.270 204 E C -0.138 176.504 176.600 0.070 0.000 1.021 204 E CA -0.276 56.224 56.400 0.166 0.000 0.887 204 E CB 1.135 30.884 29.700 0.080 0.000 0.997 204 E HN 0.296 nan 8.360 nan 0.000 0.429 205 R N 0.000 120.508 120.500 0.014 0.000 2.786 205 R HA 0.000 4.340 4.340 0.000 0.000 0.208 205 R CA 0.000 56.108 56.100 0.014 0.000 0.921 205 R CB 0.000 30.292 30.300 -0.014 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535