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 3e08_1_B DATA FIRST_RESID 7 DATA SEQUENCE LRDLEPGIHT DLEGRLTYGG YLRLDQLLSA QQPLSEPAHH DEMLFIIQSQ DATA SEQUENCE TSELWLKLLA HELRAAIVHL QRDEVWQCRK VLARSKQVLR QLTEQWSVLE DATA SEQUENCE TLTPSEYMGF RDVLGPSSGF QSLQYRYIEF LLGNKNPQML QVFAYDPAGQ DATA SEQUENCE ARLREVLEAP SLYEEFLRYL ARFGHAIPQQ YQARDWTAAH VADDTLRPVF DATA SEQUENCE ERIYENTDRY WREYSLCEDL VDVETQFQLW RFRHMRTVMR VIGFKRGTGG DATA SEQUENCE SSGVGFLQQA LALTFFPELF DVRTSVGVDN 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.865 176.870 -0.009 0.000 1.165 7 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 7 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 8 R N 1.835 122.329 120.500 -0.010 0.000 2.210 8 R HA 0.223 8.047 4.340 5.806 0.000 0.338 8 R C -0.881 175.410 176.300 -0.014 0.000 1.062 8 R CA -0.415 55.678 56.100 -0.013 0.000 0.902 8 R CB 0.447 30.738 30.300 -0.015 0.000 1.050 8 R HN -0.037 nan 8.270 nan 0.000 0.461 9 D N 3.574 123.965 120.400 -0.014 0.000 2.382 9 D HA 0.019 8.143 4.640 5.806 0.000 0.245 9 D C 0.076 176.365 176.300 -0.019 0.000 1.120 9 D CA -0.140 53.851 54.000 -0.015 0.000 0.890 9 D CB 0.913 41.705 40.800 -0.013 0.000 1.201 9 D HN 0.301 nan 8.370 nan 0.000 0.433 10 L N 2.503 123.714 121.223 -0.020 0.000 2.540 10 L HA -0.049 7.775 4.340 5.806 0.000 0.276 10 L C 1.038 177.891 176.870 -0.029 0.000 1.212 10 L CA 0.794 55.618 54.840 -0.026 0.000 0.893 10 L CB 0.111 42.156 42.059 -0.025 0.000 1.138 10 L HN 0.256 nan 8.230 nan 0.000 0.491 11 E N 5.052 125.230 120.200 -0.036 0.000 2.366 11 E HA 0.204 8.038 4.350 5.806 0.000 0.266 11 E C -2.044 174.530 176.600 -0.045 0.000 1.051 11 E CA -1.648 54.729 56.400 -0.039 0.000 0.884 11 E CB 0.460 30.133 29.700 -0.045 0.000 1.006 11 E HN 0.436 nan 8.360 nan 0.000 0.417 12 P HA 0.082 nan 4.420 nan 0.000 0.272 12 P C 0.447 177.712 177.300 -0.059 0.000 1.223 12 P CA 0.313 63.390 63.100 -0.039 0.000 0.784 12 P CB 0.663 32.346 31.700 -0.027 0.000 0.923 13 G N 1.148 109.908 108.800 -0.068 0.000 2.213 13 G HA2 -0.222 7.222 3.960 5.806 0.000 0.236 13 G HA3 -0.222 7.222 3.960 5.806 0.000 0.236 13 G C 0.189 174.950 174.900 -0.231 0.000 0.991 13 G CA -0.385 44.651 45.100 -0.107 0.000 0.629 13 G HN 0.499 nan 8.290 nan 0.000 0.517 14 I N 3.612 124.067 120.570 -0.192 0.000 2.598 14 I HA 0.163 7.817 4.170 5.806 0.000 0.284 14 I C 0.770 176.769 176.117 -0.197 0.000 1.140 14 I CA -0.655 60.498 61.300 -0.244 0.000 1.420 14 I CB 0.346 38.271 38.000 -0.125 0.000 1.387 14 I HN 0.129 nan 8.210 nan 0.000 0.553 15 H N 5.410 124.474 119.070 -0.009 0.000 2.886 15 H HA 0.084 8.123 4.556 5.806 0.000 0.329 15 H C 0.970 176.294 175.328 -0.005 0.000 1.044 15 H CA 0.180 56.224 56.048 -0.006 0.000 1.456 15 H CB 0.715 30.474 29.762 -0.005 0.000 1.464 15 H HN 0.699 nan 8.280 nan 0.000 0.573 16 T N -1.784 112.837 114.554 0.112 0.000 3.010 16 T HA -0.058 7.775 4.350 5.806 0.000 0.253 16 T C 0.593 175.323 174.700 0.049 0.000 0.939 16 T CA -0.292 61.844 62.100 0.060 0.000 0.910 16 T CB 0.192 69.079 68.868 0.031 0.000 1.226 16 T HN 0.301 nan 8.240 nan 0.000 0.508 17 D N 1.615 122.045 120.400 0.050 0.000 2.455 17 D HA 0.261 8.385 4.640 5.806 0.000 0.234 17 D C 0.557 176.871 176.300 0.024 0.000 1.224 17 D CA -0.290 53.728 54.000 0.031 0.000 0.999 17 D CB -0.168 40.646 40.800 0.024 0.000 1.072 17 D HN 0.408 nan 8.370 nan 0.000 0.514 18 L N 2.064 123.302 121.223 0.025 0.000 2.766 18 L HA 0.200 8.024 4.340 5.806 0.000 0.242 18 L C 1.921 178.800 176.870 0.015 0.000 1.136 18 L CA -0.142 54.710 54.840 0.021 0.000 0.933 18 L CB 0.271 42.352 42.059 0.036 0.000 1.241 18 L HN 0.283 nan 8.230 nan 0.000 0.522 19 E N 1.118 121.326 120.200 0.013 0.000 2.171 19 E HA -0.178 7.655 4.350 5.806 0.000 0.197 19 E C 1.641 178.245 176.600 0.007 0.000 0.997 19 E CA 1.282 57.688 56.400 0.011 0.000 0.810 19 E CB 0.112 29.817 29.700 0.009 0.000 0.738 19 E HN 0.461 nan 8.360 nan 0.000 0.467 20 G N -0.276 108.525 108.800 0.002 0.000 3.774 20 G HA2 0.196 7.639 3.960 5.806 0.000 0.287 20 G HA3 0.196 7.639 3.960 5.806 0.000 0.287 20 G C -0.126 174.771 174.900 -0.005 0.000 1.030 20 G CA -0.433 44.666 45.100 -0.001 0.000 0.824 20 G HN -0.064 nan 8.290 nan 0.000 0.518 21 R N -0.807 119.691 120.500 -0.004 0.000 2.912 21 R HA 0.514 8.338 4.340 5.806 0.000 0.262 21 R C -1.246 175.057 176.300 0.004 0.000 1.057 21 R CA -1.087 55.007 56.100 -0.011 0.000 0.981 21 R CB 1.641 31.922 30.300 -0.032 0.000 1.201 21 R HN 0.093 nan 8.270 nan 0.000 0.484 22 L N 1.656 122.881 121.223 0.003 0.000 2.499 22 L HA 0.128 7.952 4.340 5.806 0.000 0.273 22 L C -0.139 176.753 176.870 0.037 0.000 1.195 22 L CA 1.094 55.950 54.840 0.026 0.000 0.882 22 L CB 0.570 42.642 42.059 0.020 0.000 1.133 22 L HN 0.830 nan 8.230 nan 0.000 0.483 23 T N 1.166 115.763 114.554 0.072 0.000 2.888 23 T HA 0.249 8.083 4.350 5.806 0.000 0.288 23 T C 0.820 175.623 174.700 0.171 0.000 1.063 23 T CA -0.196 61.968 62.100 0.107 0.000 1.010 23 T CB 0.374 69.304 68.868 0.104 0.000 1.214 23 T HN 0.530 nan 8.240 nan 0.000 0.533 24 Y N 1.652 121.987 120.300 0.057 0.000 2.040 24 Y HA -0.106 7.927 4.550 5.804 0.000 0.275 24 Y C 2.563 178.517 175.900 0.090 0.000 1.171 24 Y CA 2.793 60.943 58.100 0.082 0.000 1.123 24 Y CB -1.039 37.451 38.460 0.050 0.000 0.963 24 Y HN 0.844 nan 8.280 nan 0.000 0.493 25 G N -1.081 107.822 108.800 0.171 0.000 2.442 25 G HA2 -0.224 7.220 3.960 5.806 0.000 0.219 25 G HA3 -0.224 7.220 3.960 5.806 0.000 0.219 25 G C 1.833 176.726 174.900 -0.012 0.000 1.141 25 G CA 0.836 45.961 45.100 0.042 0.000 0.763 25 G HN 0.671 nan 8.290 nan 0.000 0.554 26 G N -0.217 108.604 108.800 0.035 0.000 2.404 26 G HA2 -0.201 7.243 3.960 5.806 0.000 0.214 26 G HA3 -0.201 7.243 3.960 5.806 0.000 0.214 26 G C 1.632 176.538 174.900 0.011 0.000 1.189 26 G CA 1.003 46.115 45.100 0.021 0.000 0.789 26 G HN 0.380 nan 8.290 nan 0.000 0.533 27 Y N 1.222 121.477 120.300 -0.075 0.000 2.165 27 Y HA -0.026 8.008 4.550 5.806 0.000 0.286 27 Y C 2.250 178.067 175.900 -0.138 0.000 1.155 27 Y CA 1.405 59.450 58.100 -0.091 0.000 1.164 27 Y CB -0.179 38.235 38.460 -0.077 0.000 0.978 27 Y HN 0.089 nan 8.280 nan 0.000 0.513 28 L N 0.309 121.372 121.223 -0.266 0.000 2.591 28 L HA 0.060 7.884 4.340 5.806 0.000 0.228 28 L C 0.275 176.978 176.870 -0.278 0.000 1.133 28 L CA 0.149 54.762 54.840 -0.378 0.000 0.880 28 L CB -0.142 41.664 42.059 -0.422 0.000 1.033 28 L HN 0.042 nan 8.230 nan 0.000 0.450 29 R N 0.148 120.527 120.500 -0.202 0.000 3.333 29 R HA -0.183 7.640 4.340 5.806 0.000 0.256 29 R C 0.807 177.033 176.300 -0.123 0.000 1.010 29 R CA 0.392 56.406 56.100 -0.144 0.000 0.680 29 R CB -2.522 27.684 30.300 -0.157 0.000 1.102 29 R HN 0.406 nan 8.270 nan 0.000 0.440 30 L N -0.770 120.387 121.223 -0.109 0.000 2.217 30 L HA -0.127 7.696 4.340 5.806 0.000 0.211 30 L C 1.678 178.518 176.870 -0.051 0.000 1.107 30 L CA 1.162 55.951 54.840 -0.084 0.000 0.783 30 L CB -0.181 41.841 42.059 -0.062 0.000 0.919 30 L HN 0.099 nan 8.230 nan 0.000 0.442 31 D N 0.038 120.415 120.400 -0.040 0.000 2.104 31 D HA -0.261 7.862 4.640 5.806 0.000 0.194 31 D C 2.114 178.392 176.300 -0.037 0.000 0.994 31 D CA 1.298 55.281 54.000 -0.028 0.000 0.830 31 D CB -0.050 40.736 40.800 -0.022 0.000 0.959 31 D HN 0.350 nan 8.370 nan 0.000 0.452 32 Q N -0.293 119.477 119.800 -0.050 0.000 2.049 32 Q HA -0.108 7.716 4.340 5.806 0.000 0.198 32 Q C 2.225 178.189 176.000 -0.060 0.000 0.971 32 Q CA 0.711 56.482 55.803 -0.054 0.000 0.833 32 Q CB -0.150 28.549 28.738 -0.065 0.000 0.896 32 Q HN 0.190 nan 8.270 nan 0.000 0.434 33 L N 0.322 121.499 121.223 -0.076 0.000 2.056 33 L HA -0.089 7.734 4.340 5.806 0.000 0.207 33 L C 1.713 178.545 176.870 -0.063 0.000 1.078 33 L CA 1.506 56.296 54.840 -0.084 0.000 0.749 33 L CB -0.047 41.945 42.059 -0.110 0.000 0.901 33 L HN 0.279 nan 8.230 nan 0.000 0.433 34 L N -0.957 120.235 121.223 -0.050 0.000 2.611 34 L HA 0.122 7.946 4.340 5.806 0.000 0.229 34 L C 1.459 178.313 176.870 -0.026 0.000 1.137 34 L CA 0.569 55.388 54.840 -0.035 0.000 0.901 34 L CB -0.397 41.647 42.059 -0.024 0.000 1.098 34 L HN 0.377 nan 8.230 nan 0.000 0.456 35 S N -1.703 113.980 115.700 -0.028 0.000 2.554 35 S HA 0.234 8.188 4.470 5.806 0.000 0.226 35 S C 1.387 175.975 174.600 -0.020 0.000 0.980 35 S CA 0.178 58.366 58.200 -0.020 0.000 0.939 35 S CB 0.621 63.811 63.200 -0.018 0.000 0.832 35 S HN 0.205 nan 8.310 nan 0.000 0.486 36 A N 0.484 123.288 122.820 -0.026 0.000 2.307 36 A HA 0.390 8.193 4.320 5.806 0.000 0.218 36 A C 0.362 177.936 177.584 -0.017 0.000 1.228 36 A CA -0.120 51.903 52.037 -0.024 0.000 0.857 36 A CB -0.095 18.884 19.000 -0.035 0.000 0.897 36 A HN 0.481 nan 8.150 nan 0.000 0.495 37 Q N 1.063 120.853 119.800 -0.016 0.000 2.400 37 Q HA 0.446 8.270 4.340 5.806 0.000 0.255 37 Q C -0.932 175.065 176.000 -0.006 0.000 1.008 37 Q CA 0.129 55.925 55.803 -0.011 0.000 0.841 37 Q CB 1.292 30.018 28.738 -0.019 0.000 1.220 37 Q HN 0.224 nan 8.270 nan 0.000 0.474 38 Q N 2.715 122.517 119.800 0.003 0.000 2.932 38 Q HA 0.343 8.167 4.340 5.806 0.000 0.248 38 Q C -2.378 173.627 176.000 0.009 0.000 0.982 38 Q CA -1.820 53.986 55.803 0.005 0.000 0.730 38 Q CB 1.070 29.813 28.738 0.009 0.000 1.249 38 Q HN 0.429 nan 8.270 nan 0.000 0.476 39 P HA 0.059 nan 4.420 nan 0.000 0.266 39 P C 0.508 177.805 177.300 -0.005 0.000 1.195 39 P CA 0.064 63.153 63.100 -0.018 0.000 0.768 39 P CB 0.910 32.581 31.700 -0.049 0.000 0.838 40 L N 0.102 121.326 121.223 0.003 0.000 2.638 40 L HA 0.093 7.917 4.340 5.806 0.000 0.232 40 L C 0.797 177.677 176.870 0.016 0.000 1.099 40 L CA 0.206 55.055 54.840 0.015 0.000 0.883 40 L CB -0.016 42.060 42.059 0.028 0.000 1.136 40 L HN 0.295 nan 8.230 nan 0.000 0.492 41 S N 0.939 116.646 115.700 0.011 0.000 2.558 41 S HA 0.078 8.032 4.470 5.806 0.000 0.288 41 S C 0.139 174.759 174.600 0.033 0.000 1.318 41 S CA 0.294 58.516 58.200 0.036 0.000 1.056 41 S CB 0.668 63.902 63.200 0.057 0.000 0.853 41 S HN 0.150 nan 8.310 nan 0.000 0.505 42 E N 2.942 123.165 120.200 0.038 0.000 2.283 42 E HA 0.483 8.317 4.350 5.806 0.000 0.258 42 E C -2.461 174.158 176.600 0.032 0.000 0.893 42 E CA -1.633 54.784 56.400 0.028 0.000 0.798 42 E CB 0.544 30.256 29.700 0.019 0.000 1.242 42 E HN 0.312 nan 8.360 nan 0.000 0.414 43 P HA 0.420 nan 4.420 nan 0.000 0.274 43 P C -0.934 176.389 177.300 0.038 0.000 1.260 43 P CA -0.693 62.422 63.100 0.025 0.000 0.793 43 P CB 0.496 32.206 31.700 0.016 0.000 1.048 44 A N 0.764 123.600 122.820 0.027 0.000 2.540 44 A HA 0.057 7.861 4.320 5.806 0.000 0.239 44 A C 0.213 177.830 177.584 0.055 0.000 1.061 44 A CA 0.258 52.314 52.037 0.031 0.000 0.758 44 A CB -0.588 18.422 19.000 0.017 0.000 0.991 44 A HN 0.642 nan 8.150 nan 0.000 0.502 45 H N 1.557 120.602 119.070 -0.042 0.000 2.488 45 H HA 0.199 8.246 4.556 5.817 0.000 0.322 45 H C 1.011 176.306 175.328 -0.056 0.000 1.078 45 H CA -0.079 55.954 56.048 -0.025 0.000 1.260 45 H CB 0.856 30.596 29.762 -0.038 0.000 1.425 45 H HN 1.003 nan 8.280 nan 0.000 0.471 46 H N 3.744 122.766 119.070 -0.081 0.000 2.387 46 H HA -0.125 4.423 4.556 -0.013 0.000 0.299 46 H C 0.732 176.117 175.328 0.095 0.000 1.099 46 H CA 2.289 58.337 56.048 0.000 0.000 1.315 46 H CB 0.467 30.202 29.762 -0.045 0.000 1.380 46 H HN 0.634 nan 8.280 nan 0.000 0.513 47 D N -0.252 120.295 120.400 0.245 0.000 2.355 47 D HA -0.085 8.039 4.640 5.806 0.000 0.218 47 D C 1.688 177.845 176.300 -0.238 0.000 1.004 47 D CA 0.397 54.444 54.000 0.079 0.000 0.880 47 D CB -0.008 41.046 40.800 0.423 0.000 0.911 47 D HN 0.648 nan 8.370 nan 0.000 0.528 48 E N 0.336 120.201 120.200 -0.559 0.000 2.150 48 E HA -0.169 7.664 4.350 5.806 0.000 0.193 48 E C 1.925 178.391 176.600 -0.224 0.000 0.985 48 E CA 0.505 56.447 56.400 -0.762 0.000 0.814 48 E CB 0.118 29.358 29.700 -0.766 0.000 0.752 48 E HN 0.006 nan 8.360 nan 0.000 0.466 49 M N 0.597 120.090 119.600 -0.178 0.000 2.132 49 M HA -0.108 7.856 4.480 5.806 0.000 0.263 49 M C 2.032 178.303 176.300 -0.048 0.000 1.065 49 M CA 1.077 56.318 55.300 -0.100 0.000 1.122 49 M CB -0.396 32.131 32.600 -0.121 0.000 1.365 49 M HN 0.290 nan 8.290 nan 0.000 0.411 50 L N -0.138 121.055 121.223 -0.051 0.000 1.990 50 L HA -0.195 7.629 4.340 5.806 0.000 0.213 50 L C 2.127 179.044 176.870 0.078 0.000 1.072 50 L CA 2.112 56.960 54.840 0.014 0.000 0.755 50 L CB -1.429 40.657 42.059 0.043 0.000 0.889 50 L HN 0.422 nan 8.230 nan 0.000 0.432 51 F N 0.006 119.956 119.950 0.001 0.000 2.095 51 F HA -0.240 7.765 4.527 5.797 0.000 0.298 51 F C 2.210 178.041 175.800 0.052 0.000 1.104 51 F CA 2.134 60.187 58.000 0.088 0.000 1.232 51 F CB -0.280 38.862 39.000 0.236 0.000 0.987 51 F HN 0.126 nan 8.300 nan 0.000 0.475 52 I N -0.198 120.440 120.570 0.113 0.000 2.202 52 I HA -0.326 7.328 4.170 5.806 0.000 0.242 52 I C 2.323 178.403 176.117 -0.063 0.000 1.091 52 I CA 0.858 62.167 61.300 0.015 0.000 1.368 52 I CB -0.496 37.532 38.000 0.047 0.000 1.058 52 I HN 0.104 nan 8.210 nan 0.000 0.410 53 I N 0.514 121.054 120.570 -0.050 0.000 2.208 53 I HA -0.309 7.345 4.170 5.806 0.000 0.245 53 I C 2.601 178.663 176.117 -0.092 0.000 1.097 53 I CA 1.623 62.885 61.300 -0.063 0.000 1.363 53 I CB -1.188 36.785 38.000 -0.046 0.000 1.051 53 I HN 0.357 nan 8.210 nan 0.000 0.413 54 Q N 1.066 120.796 119.800 -0.117 0.000 2.061 54 Q HA -0.177 7.646 4.340 5.806 0.000 0.204 54 Q C 2.408 178.293 176.000 -0.191 0.000 0.984 54 Q CA 2.503 58.207 55.803 -0.165 0.000 0.846 54 Q CB -0.148 28.472 28.738 -0.197 0.000 0.902 54 Q HN 0.340 nan 8.270 nan 0.000 0.421 55 S N -0.276 115.295 115.700 -0.215 0.000 2.387 55 S HA -0.120 7.833 4.470 5.806 0.000 0.226 55 S C 1.797 176.338 174.600 -0.099 0.000 1.026 55 S CA 1.129 59.229 58.200 -0.166 0.000 0.972 55 S CB -0.150 62.931 63.200 -0.199 0.000 0.814 55 S HN 0.451 nan 8.310 nan 0.000 0.477 56 Q N 0.419 120.160 119.800 -0.098 0.000 2.079 56 Q HA -0.100 7.723 4.340 5.806 0.000 0.200 56 Q C 2.560 178.494 176.000 -0.110 0.000 0.974 56 Q CA 1.726 57.477 55.803 -0.087 0.000 0.840 56 Q CB -0.526 28.164 28.738 -0.080 0.000 0.898 56 Q HN 0.758 nan 8.270 nan 0.000 0.430 57 T N -1.518 112.970 114.554 -0.111 0.000 2.746 57 T HA -0.117 7.717 4.350 5.806 0.000 0.267 57 T C 2.108 176.769 174.700 -0.065 0.000 1.039 57 T CA 1.531 63.549 62.100 -0.138 0.000 1.142 57 T CB -0.334 68.496 68.868 -0.064 0.000 0.866 57 T HN 0.024 nan 8.240 nan 0.000 0.444 58 S N 1.307 117.007 115.700 -0.000 0.000 2.368 58 S HA -0.101 7.852 4.470 5.806 0.000 0.225 58 S C 2.177 176.805 174.600 0.047 0.000 1.030 58 S CA 1.108 59.352 58.200 0.073 0.000 0.999 58 S CB -0.371 62.840 63.200 0.019 0.000 0.844 58 S HN 0.526 nan 8.310 nan 0.000 0.459 59 E N 1.209 121.401 120.200 -0.015 0.000 2.110 59 E HA -0.081 7.752 4.350 5.806 0.000 0.193 59 E C 2.130 178.693 176.600 -0.062 0.000 0.988 59 E CA 0.699 57.084 56.400 -0.025 0.000 0.804 59 E CB -0.423 29.256 29.700 -0.034 0.000 0.745 59 E HN 0.472 nan 8.360 nan 0.000 0.458 60 L N -0.943 120.197 121.223 -0.139 0.000 2.017 60 L HA -0.166 7.658 4.340 5.806 0.000 0.208 60 L C 2.489 179.246 176.870 -0.189 0.000 1.073 60 L CA 1.383 56.081 54.840 -0.235 0.000 0.745 60 L CB -0.563 41.261 42.059 -0.392 0.000 0.894 60 L HN 0.221 nan 8.230 nan 0.000 0.432 61 W N 0.059 121.320 121.300 -0.065 0.000 2.358 61 W HA -0.178 7.964 4.660 5.803 0.000 0.303 61 W C 2.461 178.945 176.519 -0.058 0.000 1.208 61 W CA 0.270 57.581 57.345 -0.057 0.000 1.274 61 W CB -0.279 29.147 29.460 -0.057 0.000 1.138 61 W HN 0.036 nan 8.180 nan 0.000 0.515 62 L N 0.514 121.828 121.223 0.152 0.000 2.079 62 L HA -0.265 7.559 4.340 5.806 0.000 0.210 62 L C 2.496 179.384 176.870 0.030 0.000 1.081 62 L CA 1.518 56.395 54.840 0.062 0.000 0.752 62 L CB -0.823 41.254 42.059 0.030 0.000 0.896 62 L HN 0.019 nan 8.230 nan 0.000 0.433 63 K N 0.318 120.714 120.400 -0.007 0.000 2.026 63 K HA -0.236 7.568 4.320 5.806 0.000 0.208 63 K C 2.157 178.754 176.600 -0.005 0.000 1.048 63 K CA 1.354 57.610 56.287 -0.052 0.000 0.929 63 K CB -0.109 32.331 32.500 -0.099 0.000 0.713 63 K HN 0.068 nan 8.250 nan 0.000 0.439 64 L N 1.275 122.519 121.223 0.035 0.000 2.046 64 L HA -0.119 7.704 4.340 5.806 0.000 0.208 64 L C 2.083 179.043 176.870 0.150 0.000 1.077 64 L CA 1.330 56.230 54.840 0.100 0.000 0.747 64 L CB -0.698 41.462 42.059 0.170 0.000 0.896 64 L HN 0.283 nan 8.230 nan 0.000 0.432 65 L N 0.004 121.307 121.223 0.133 0.000 2.012 65 L HA -0.160 7.664 4.340 5.806 0.000 0.210 65 L C 2.518 179.437 176.870 0.083 0.000 1.073 65 L CA 2.219 57.117 54.840 0.098 0.000 0.748 65 L CB -1.228 40.873 42.059 0.071 0.000 0.891 65 L HN 0.310 nan 8.230 nan 0.000 0.431 66 A N -1.599 121.266 122.820 0.074 0.000 1.902 66 A HA -0.290 7.513 4.320 5.806 0.000 0.217 66 A C 2.402 180.034 177.584 0.080 0.000 1.181 66 A CA 1.700 53.788 52.037 0.085 0.000 0.623 66 A CB -1.142 17.840 19.000 -0.031 0.000 0.818 66 A HN 0.741 nan 8.150 nan 0.000 0.443 67 H N -0.166 118.890 119.070 -0.024 0.000 2.319 67 H HA -0.140 7.900 4.556 5.807 0.000 0.297 67 H C 1.815 177.140 175.328 -0.004 0.000 1.097 67 H CA 1.971 58.005 56.048 -0.024 0.000 1.285 67 H CB 0.099 29.843 29.762 -0.029 0.000 1.368 67 H HN 0.478 nan 8.280 nan 0.000 0.495 68 E N 0.775 121.000 120.200 0.041 0.000 2.046 68 E HA -0.098 7.735 4.350 5.806 0.000 0.190 68 E C 2.809 179.381 176.600 -0.047 0.000 0.982 68 E CA 0.410 56.800 56.400 -0.017 0.000 0.800 68 E CB -0.375 29.359 29.700 0.057 0.000 0.756 68 E HN 0.498 nan 8.360 nan 0.000 0.449 69 L N 0.691 121.905 121.223 -0.015 0.000 2.043 69 L HA -0.202 7.621 4.340 5.806 0.000 0.212 69 L C 2.754 179.594 176.870 -0.050 0.000 1.075 69 L CA 1.274 56.097 54.840 -0.029 0.000 0.752 69 L CB -0.447 41.606 42.059 -0.010 0.000 0.891 69 L HN 0.067 nan 8.230 nan 0.000 0.432 70 R N -0.147 120.327 120.500 -0.044 0.000 2.083 70 R HA -0.194 7.629 4.340 5.806 0.000 0.237 70 R C 2.428 178.644 176.300 -0.139 0.000 1.137 70 R CA 1.570 57.627 56.100 -0.072 0.000 0.951 70 R CB -0.540 29.724 30.300 -0.059 0.000 0.851 70 R HN 0.398 nan 8.270 nan 0.000 0.434 71 A N 1.041 123.748 122.820 -0.188 0.000 1.902 71 A HA -0.105 7.699 4.320 5.806 0.000 0.217 71 A C 2.363 179.854 177.584 -0.154 0.000 1.181 71 A CA 1.636 53.536 52.037 -0.227 0.000 0.623 71 A CB -0.591 18.274 19.000 -0.224 0.000 0.818 71 A HN 0.422 nan 8.150 nan 0.000 0.443 72 A N -0.037 122.747 122.820 -0.060 0.000 1.908 72 A HA -0.122 7.682 4.320 5.806 0.000 0.218 72 A C 2.119 179.666 177.584 -0.062 0.000 1.181 72 A CA 1.594 53.619 52.037 -0.020 0.000 0.627 72 A CB -0.603 18.361 19.000 -0.059 0.000 0.818 72 A HN 0.509 nan 8.150 nan 0.000 0.445 73 I N -0.559 119.954 120.570 -0.094 0.000 2.179 73 I HA -0.218 7.436 4.170 5.806 0.000 0.242 73 I C 2.365 178.416 176.117 -0.110 0.000 1.088 73 I CA 1.138 62.379 61.300 -0.098 0.000 1.357 73 I CB -0.306 37.634 38.000 -0.100 0.000 1.051 73 I HN 0.164 nan 8.210 nan 0.000 0.409 74 V N 0.519 120.336 119.914 -0.162 0.000 2.287 74 V HA -0.336 7.267 4.120 5.806 0.000 0.248 74 V C 2.509 178.485 176.094 -0.197 0.000 1.053 74 V CA 1.933 64.112 62.300 -0.202 0.000 1.027 74 V CB -1.008 30.645 31.823 -0.284 0.000 0.646 74 V HN 0.431 nan 8.190 nan 0.000 0.447 75 H N -0.503 118.488 119.070 -0.131 0.000 2.319 75 H HA -0.120 7.920 4.556 5.806 0.000 0.299 75 H C 2.397 177.645 175.328 -0.134 0.000 1.092 75 H CA 1.846 57.800 56.048 -0.156 0.000 1.302 75 H CB -0.433 29.199 29.762 -0.217 0.000 1.373 75 H HN 0.312 nan 8.280 nan 0.000 0.497 76 L N 0.693 121.905 121.223 -0.018 0.000 2.012 76 L HA -0.253 7.571 4.340 5.806 0.000 0.210 76 L C 2.687 179.574 176.870 0.029 0.000 1.073 76 L CA 1.296 56.101 54.840 -0.058 0.000 0.748 76 L CB -0.360 41.655 42.059 -0.073 0.000 0.891 76 L HN 0.307 nan 8.230 nan 0.000 0.431 77 Q N -0.460 119.343 119.800 0.005 0.000 2.181 77 Q HA -0.214 7.609 4.340 5.806 0.000 0.205 77 Q C 1.742 177.772 176.000 0.050 0.000 0.980 77 Q CA 1.385 57.199 55.803 0.018 0.000 0.862 77 Q CB -0.030 28.690 28.738 -0.030 0.000 0.905 77 Q HN 0.464 nan 8.270 nan 0.000 0.429 78 R N 0.432 120.957 120.500 0.043 0.000 2.388 78 R HA 0.021 7.844 4.340 5.806 0.000 0.247 78 R C -0.541 175.830 176.300 0.118 0.000 0.931 78 R CA 0.094 56.230 56.100 0.061 0.000 1.082 78 R CB 0.463 30.780 30.300 0.027 0.000 1.135 78 R HN 0.136 nan 8.270 nan 0.000 0.525 79 D N 1.018 121.523 120.400 0.176 0.000 2.911 79 D HA -0.178 7.946 4.640 5.806 0.000 0.227 79 D C -0.843 175.528 176.300 0.118 0.000 1.164 79 D CA 1.137 55.303 54.000 0.276 0.000 0.782 79 D CB -1.063 40.023 40.800 0.477 0.000 1.094 79 D HN 0.482 nan 8.370 nan 0.000 0.425 80 E N 0.350 120.561 120.200 0.017 0.000 1.892 80 E HA 0.223 8.057 4.350 5.806 0.000 0.271 80 E C 1.525 177.980 176.600 -0.243 0.000 1.146 80 E CA -0.384 55.955 56.400 -0.101 0.000 1.096 80 E CB 0.797 30.445 29.700 -0.087 0.000 1.155 80 E HN 0.011 nan 8.360 nan 0.000 0.458 81 V N 2.868 122.675 119.914 -0.178 0.000 2.307 81 V HA -0.233 7.370 4.120 5.806 0.000 0.245 81 V C 2.100 178.101 176.094 -0.156 0.000 1.045 81 V CA 1.726 63.897 62.300 -0.215 0.000 1.024 81 V CB -0.662 31.041 31.823 -0.200 0.000 0.651 81 V HN 0.832 nan 8.190 nan 0.000 0.449 82 W N 1.098 122.336 121.300 -0.102 0.000 2.363 82 W HA -0.229 7.914 4.660 5.806 0.000 0.296 82 W C 1.893 178.319 176.519 -0.154 0.000 1.212 82 W CA 1.312 58.611 57.345 -0.077 0.000 1.260 82 W CB -0.918 28.537 29.460 -0.009 0.000 1.131 82 W HN 0.267 nan 8.180 nan 0.000 0.530 83 Q N 0.905 119.976 119.800 -1.214 0.000 2.079 83 Q HA -0.143 7.681 4.340 5.806 0.000 0.200 83 Q C 2.625 178.114 176.000 -0.853 0.000 0.974 83 Q CA 2.539 57.500 55.803 -1.404 0.000 0.840 83 Q CB -1.147 26.447 28.738 -1.907 0.000 0.898 83 Q HN 0.368 nan 8.270 nan 0.000 0.430 84 C N 0.919 119.852 119.300 -0.612 0.000 2.413 84 C HA -0.145 7.799 4.460 5.806 0.000 0.276 84 C C 2.466 177.329 174.990 -0.212 0.000 1.236 84 C CA 0.913 59.755 59.018 -0.294 0.000 1.735 84 C CB -0.628 26.976 27.740 -0.227 0.000 2.031 84 C HN 0.457 nan 8.230 nan 0.000 0.474 85 R N 0.442 120.834 120.500 -0.180 0.000 2.096 85 R HA -0.150 7.674 4.340 5.806 0.000 0.235 85 R C 2.419 178.685 176.300 -0.056 0.000 1.127 85 R CA 1.691 57.731 56.100 -0.100 0.000 0.968 85 R CB -0.492 29.787 30.300 -0.035 0.000 0.861 85 R HN 0.628 nan 8.270 nan 0.000 0.440 86 K N 0.897 121.272 120.400 -0.042 0.000 2.057 86 K HA -0.103 7.701 4.320 5.806 0.000 0.207 86 K C 1.965 178.549 176.600 -0.026 0.000 1.049 86 K CA 1.161 57.450 56.287 0.005 0.000 0.931 86 K CB 0.087 32.629 32.500 0.070 0.000 0.714 86 K HN -0.037 nan 8.250 nan 0.000 0.440 87 V N 1.788 121.660 119.914 -0.070 0.000 2.343 87 V HA -0.250 7.354 4.120 5.806 0.000 0.247 87 V C 2.296 178.372 176.094 -0.030 0.000 1.051 87 V CA 1.584 63.866 62.300 -0.031 0.000 1.036 87 V CB -0.367 31.450 31.823 -0.010 0.000 0.654 87 V HN 0.337 nan 8.190 nan 0.000 0.451 88 L N 0.011 121.200 121.223 -0.058 0.000 2.131 88 L HA -0.163 7.661 4.340 5.806 0.000 0.210 88 L C 2.726 179.572 176.870 -0.040 0.000 1.092 88 L CA 1.408 56.211 54.840 -0.062 0.000 0.759 88 L CB -0.792 41.205 42.059 -0.104 0.000 0.903 88 L HN 0.376 nan 8.230 nan 0.000 0.435 89 A N 0.266 123.068 122.820 -0.030 0.000 1.877 89 A HA -0.264 7.540 4.320 5.806 0.000 0.216 89 A C 2.446 180.025 177.584 -0.008 0.000 1.186 89 A CA 1.914 53.941 52.037 -0.016 0.000 0.620 89 A CB -0.585 18.415 19.000 -0.001 0.000 0.822 89 A HN 0.370 nan 8.150 nan 0.000 0.443 90 R N -0.268 120.233 120.500 0.003 0.000 2.092 90 R HA -0.093 7.731 4.340 5.806 0.000 0.231 90 R C 2.241 178.543 176.300 0.002 0.000 1.119 90 R CA 1.698 57.805 56.100 0.012 0.000 0.970 90 R CB -0.302 30.021 30.300 0.039 0.000 0.864 90 R HN 0.477 nan 8.270 nan 0.000 0.440 91 S N 0.841 116.542 115.700 0.001 0.000 2.370 91 S HA -0.132 7.821 4.470 5.806 0.000 0.226 91 S C 1.634 176.227 174.600 -0.012 0.000 1.033 91 S CA 1.580 59.781 58.200 0.001 0.000 1.011 91 S CB -0.100 63.097 63.200 -0.005 0.000 0.852 91 S HN 0.408 nan 8.310 nan 0.000 0.457 92 K N 0.878 121.270 120.400 -0.013 0.000 2.063 92 K HA -0.092 7.711 4.320 5.806 0.000 0.208 92 K C 2.405 178.983 176.600 -0.037 0.000 1.048 92 K CA 1.065 57.347 56.287 -0.010 0.000 0.928 92 K CB -0.154 32.342 32.500 -0.006 0.000 0.713 92 K HN 0.254 nan 8.250 nan 0.000 0.442 93 Q N 0.517 120.284 119.800 -0.056 0.000 2.124 93 Q HA -0.111 7.713 4.340 5.806 0.000 0.202 93 Q C 2.337 178.213 176.000 -0.207 0.000 0.977 93 Q CA 1.145 56.886 55.803 -0.102 0.000 0.850 93 Q CB -0.364 28.325 28.738 -0.082 0.000 0.901 93 Q HN 0.166 nan 8.270 nan 0.000 0.429 94 V N 1.214 121.008 119.914 -0.200 0.000 2.343 94 V HA -0.238 7.366 4.120 5.806 0.000 0.247 94 V C 2.430 178.354 176.094 -0.283 0.000 1.051 94 V CA 1.361 63.465 62.300 -0.326 0.000 1.036 94 V CB -0.590 31.176 31.823 -0.095 0.000 0.654 94 V HN 0.253 nan 8.190 nan 0.000 0.451 95 L N -0.548 120.598 121.223 -0.128 0.000 2.141 95 L HA -0.159 7.665 4.340 5.806 0.000 0.209 95 L C 2.726 179.569 176.870 -0.045 0.000 1.094 95 L CA 1.532 56.332 54.840 -0.067 0.000 0.763 95 L CB -0.481 41.588 42.059 0.017 0.000 0.908 95 L HN 0.248 nan 8.230 nan 0.000 0.437 96 R N -0.538 119.916 120.500 -0.077 0.000 2.075 96 R HA -0.166 7.658 4.340 5.806 0.000 0.232 96 R C 2.391 178.628 176.300 -0.105 0.000 1.126 96 R CA 1.136 57.206 56.100 -0.050 0.000 0.963 96 R CB 0.075 30.343 30.300 -0.054 0.000 0.858 96 R HN 0.324 nan 8.270 nan 0.000 0.435 97 Q N 0.619 120.251 119.800 -0.279 0.000 2.050 97 Q HA -0.151 7.673 4.340 5.806 0.000 0.202 97 Q C 2.281 178.125 176.000 -0.260 0.000 0.980 97 Q CA 1.278 56.851 55.803 -0.384 0.000 0.840 97 Q CB -0.386 27.803 28.738 -0.915 0.000 0.898 97 Q HN 0.392 nan 8.270 nan 0.000 0.424 98 L N 0.342 121.425 121.223 -0.232 0.000 2.081 98 L HA -0.218 7.606 4.340 5.806 0.000 0.212 98 L C 2.312 179.316 176.870 0.223 0.000 1.080 98 L CA 1.497 56.341 54.840 0.008 0.000 0.754 98 L CB -0.583 41.481 42.059 0.009 0.000 0.893 98 L HN 0.234 nan 8.230 nan 0.000 0.433 99 T N -1.528 113.178 114.554 0.255 0.000 2.809 99 T HA -0.096 7.738 4.350 5.806 0.000 0.260 99 T C 1.761 176.616 174.700 0.259 0.000 1.039 99 T CA 0.757 63.084 62.100 0.378 0.000 1.141 99 T CB -0.048 68.993 68.868 0.287 0.000 0.869 99 T HN 0.272 nan 8.240 nan 0.000 0.437 100 E N 1.917 122.177 120.200 0.101 0.000 2.153 100 E HA -0.178 7.656 4.350 5.806 0.000 0.194 100 E C 2.364 178.985 176.600 0.034 0.000 0.988 100 E CA 1.008 57.447 56.400 0.065 0.000 0.811 100 E CB -0.309 29.398 29.700 0.012 0.000 0.746 100 E HN 0.757 nan 8.360 nan 0.000 0.466 101 Q N -0.562 119.200 119.800 -0.063 0.000 2.436 101 Q HA -0.125 7.699 4.340 5.806 0.000 0.209 101 Q C 1.585 177.481 176.000 -0.173 0.000 0.965 101 Q CA 0.599 56.327 55.803 -0.124 0.000 0.910 101 Q CB -0.616 28.033 28.738 -0.148 0.000 0.980 101 Q HN 0.284 nan 8.270 nan 0.000 0.491 102 W N 1.572 122.872 121.300 -0.000 0.000 2.341 102 W HA -0.138 8.004 4.660 5.804 0.000 0.283 102 W C 2.337 178.836 176.519 -0.032 0.000 1.215 102 W CA 1.175 58.493 57.345 -0.044 0.000 1.211 102 W CB -0.085 29.312 29.460 -0.104 0.000 1.131 102 W HN 0.139 nan 8.180 nan 0.000 0.552 103 S N 0.182 115.981 115.700 0.166 0.000 2.419 103 S HA -0.174 7.780 4.470 5.806 0.000 0.235 103 S C 1.792 176.437 174.600 0.075 0.000 1.019 103 S CA 1.398 59.660 58.200 0.104 0.000 0.982 103 S CB -0.525 62.721 63.200 0.077 0.000 0.789 103 S HN 0.106 nan 8.310 nan 0.000 0.490 104 V N 1.174 121.119 119.914 0.052 0.000 2.283 104 V HA -0.059 7.544 4.120 5.806 0.000 0.243 104 V C 2.144 178.274 176.094 0.060 0.000 1.039 104 V CA 1.196 63.520 62.300 0.041 0.000 1.016 104 V CB -0.603 31.227 31.823 0.010 0.000 0.650 104 V HN 0.360 nan 8.190 nan 0.000 0.449 105 L N 0.330 121.595 121.223 0.071 0.000 2.275 105 L HA -0.075 7.748 4.340 5.806 0.000 0.215 105 L C 2.239 179.171 176.870 0.103 0.000 1.119 105 L CA 1.654 56.557 54.840 0.104 0.000 0.790 105 L CB -0.788 41.362 42.059 0.153 0.000 0.919 105 L HN 0.382 nan 8.230 nan 0.000 0.443 106 E N -1.283 118.975 120.200 0.098 0.000 2.472 106 E HA -0.127 7.707 4.350 5.806 0.000 0.200 106 E C 1.424 178.052 176.600 0.046 0.000 1.046 106 E CA 1.063 57.496 56.400 0.055 0.000 0.871 106 E CB -0.089 29.639 29.700 0.046 0.000 0.806 106 E HN 0.647 nan 8.360 nan 0.000 0.533 107 T N -1.040 113.552 114.554 0.063 0.000 3.169 107 T HA 0.092 7.926 4.350 5.806 0.000 0.250 107 T C 0.456 175.207 174.700 0.086 0.000 1.111 107 T CA -0.262 61.879 62.100 0.068 0.000 1.010 107 T CB -0.062 68.850 68.868 0.073 0.000 0.984 107 T HN -0.085 nan 8.240 nan 0.000 0.537 108 L N 3.657 124.931 121.223 0.085 0.000 2.264 108 L HA 0.538 8.361 4.340 5.806 0.000 0.289 108 L C 0.292 177.199 176.870 0.062 0.000 1.044 108 L CA -0.108 54.796 54.840 0.106 0.000 0.807 108 L CB 1.248 43.379 42.059 0.120 0.000 1.192 108 L HN 0.356 nan 8.230 nan 0.000 0.425 109 T N 1.939 116.545 114.554 0.086 0.000 2.927 109 T HA 0.537 8.371 4.350 5.806 0.000 0.281 109 T C -1.988 172.750 174.700 0.064 0.000 0.998 109 T CA -1.816 60.317 62.100 0.056 0.000 1.019 109 T CB 1.385 70.289 68.868 0.061 0.000 1.061 109 T HN 0.441 nan 8.240 nan 0.000 0.518 110 P HA -0.096 nan 4.420 nan 0.000 0.216 110 P C 1.833 179.166 177.300 0.056 0.000 1.150 110 P CA 1.330 64.458 63.100 0.047 0.000 0.837 110 P CB -0.117 31.591 31.700 0.013 0.000 0.786 111 S N -0.929 114.804 115.700 0.056 0.000 2.428 111 S HA -0.097 7.857 4.470 5.806 0.000 0.230 111 S C 1.827 176.493 174.600 0.110 0.000 1.014 111 S CA 0.795 59.031 58.200 0.059 0.000 0.957 111 S CB -0.941 62.290 63.200 0.052 0.000 0.784 111 S HN 0.206 nan 8.310 nan 0.000 0.499 112 E N 0.054 120.350 120.200 0.160 0.000 2.046 112 E HA -0.079 7.755 4.350 5.806 0.000 0.190 112 E C 1.843 178.562 176.600 0.198 0.000 0.982 112 E CA 1.128 57.702 56.400 0.291 0.000 0.800 112 E CB -0.339 29.554 29.700 0.321 0.000 0.756 112 E HN 0.579 nan 8.360 nan 0.000 0.449 113 Y N 1.107 121.332 120.300 -0.125 0.000 2.181 113 Y HA -0.192 7.834 4.550 5.793 0.000 0.288 113 Y C 2.080 177.607 175.900 -0.621 0.000 1.146 113 Y CA 1.191 58.970 58.100 -0.535 0.000 1.164 113 Y CB -0.068 38.158 38.460 -0.390 0.000 0.982 113 Y HN 0.008 nan 8.280 nan 0.000 0.515 114 M N -0.464 118.960 119.600 -0.294 0.000 2.446 114 M HA -0.101 7.863 4.480 5.806 0.000 0.263 114 M C 2.261 178.408 176.300 -0.255 0.000 1.066 114 M CA 1.205 56.320 55.300 -0.308 0.000 1.087 114 M CB -1.860 30.661 32.600 -0.131 0.000 1.406 114 M HN 0.407 nan 8.290 nan 0.000 0.459 115 G N -0.627 108.083 108.800 -0.150 0.000 2.471 115 G HA2 -0.148 7.296 3.960 5.806 0.000 0.219 115 G HA3 -0.148 7.296 3.960 5.806 0.000 0.219 115 G C 1.013 175.908 174.900 -0.008 0.000 1.125 115 G CA 0.646 45.785 45.100 0.066 0.000 0.775 115 G HN 0.599 nan 8.290 nan 0.000 0.548 116 F N -2.731 116.972 119.950 -0.412 0.000 2.974 116 F HA 0.481 8.508 4.527 5.833 0.000 0.357 116 F C 1.586 177.098 175.800 -0.480 0.000 1.114 116 F CA -0.572 57.193 58.000 -0.392 0.000 1.099 116 F CB 0.105 38.849 39.000 -0.425 0.000 1.205 116 F HN -0.054 nan 8.300 nan 0.000 0.535 117 R N 1.987 121.807 120.500 -1.134 0.000 2.117 117 R HA -0.215 7.609 4.340 5.806 0.000 0.243 117 R C 1.473 177.480 176.300 -0.488 0.000 1.143 117 R CA 2.626 58.061 56.100 -1.107 0.000 0.968 117 R CB -0.545 28.979 30.300 -1.295 0.000 0.863 117 R HN 0.547 nan 8.270 nan 0.000 0.444 118 D N 0.046 120.244 120.400 -0.336 0.000 2.263 118 D HA -0.143 7.980 4.640 5.806 0.000 0.208 118 D C 1.827 178.062 176.300 -0.108 0.000 0.971 118 D CA 1.182 55.073 54.000 -0.181 0.000 0.867 118 D CB -0.550 40.170 40.800 -0.133 0.000 0.929 118 D HN 0.303 nan 8.370 nan 0.000 0.492 119 V N -1.199 118.665 119.914 -0.083 0.000 2.913 119 V HA -0.064 7.540 4.120 5.806 0.000 0.260 119 V C 2.143 178.236 176.094 -0.001 0.000 1.098 119 V CA 0.928 63.218 62.300 -0.016 0.000 1.121 119 V CB -0.951 30.891 31.823 0.032 0.000 0.714 119 V HN 0.223 nan 8.190 nan 0.000 0.487 120 L N 0.975 122.184 121.223 -0.023 0.000 2.395 120 L HA 0.366 8.189 4.340 5.806 0.000 0.218 120 L C 2.051 178.933 176.870 0.020 0.000 1.130 120 L CA 0.651 55.509 54.840 0.031 0.000 0.826 120 L CB -1.303 40.783 42.059 0.045 0.000 0.941 120 L HN 0.625 nan 8.230 nan 0.000 0.451 121 G N 1.475 110.267 108.800 -0.015 0.000 2.611 121 G HA2 -0.326 7.118 3.960 5.806 0.000 0.301 121 G HA3 -0.326 7.118 3.960 5.806 0.000 0.301 121 G C -1.649 173.247 174.900 -0.008 0.000 1.233 121 G CA 0.336 45.427 45.100 -0.016 0.000 0.993 121 G HN 0.276 nan 8.290 nan 0.000 0.553 122 P HA 0.227 nan 4.420 nan 0.000 0.261 122 P C 0.811 178.129 177.300 0.030 0.000 1.268 122 P CA 0.902 64.002 63.100 0.001 0.000 0.833 122 P CB -0.035 31.654 31.700 -0.019 0.000 1.231 123 S N -0.573 115.156 115.700 0.050 0.000 2.572 123 S HA 0.453 8.406 4.470 5.806 0.000 0.279 123 S C 0.213 174.896 174.600 0.138 0.000 1.341 123 S CA -0.189 58.062 58.200 0.085 0.000 1.043 123 S CB 0.494 63.751 63.200 0.094 0.000 0.887 123 S HN 0.127 nan 8.310 nan 0.000 0.516 124 S N 0.531 116.328 115.700 0.162 0.000 2.558 124 S HA 0.539 8.493 4.470 5.806 0.000 0.277 124 S C 0.798 175.527 174.600 0.216 0.000 1.143 124 S CA -0.257 58.070 58.200 0.211 0.000 0.865 124 S CB 0.663 63.998 63.200 0.225 0.000 1.102 124 S HN 1.181 nan 8.310 nan 0.000 0.454 125 G N 1.724 110.652 108.800 0.213 0.000 2.498 125 G HA2 -0.072 7.372 3.960 5.806 0.000 0.219 125 G HA3 -0.072 7.372 3.960 5.806 0.000 0.219 125 G C 1.001 176.008 174.900 0.179 0.000 1.119 125 G CA 0.691 45.886 45.100 0.158 0.000 0.766 125 G HN 0.724 nan 8.290 nan 0.000 0.552 126 F N 1.255 121.277 119.950 0.121 0.000 2.250 126 F HA -0.084 7.926 4.527 5.805 0.000 0.301 126 F C 2.410 178.307 175.800 0.161 0.000 1.077 126 F CA 1.390 59.490 58.000 0.167 0.000 1.348 126 F CB 0.134 39.255 39.000 0.201 0.000 1.040 126 F HN 0.245 nan 8.300 nan 0.000 0.509 127 Q N -0.271 119.594 119.800 0.109 0.000 2.322 127 Q HA 0.077 7.900 4.340 5.806 0.000 0.203 127 Q C 0.602 176.720 176.000 0.197 0.000 0.923 127 Q CA 0.011 55.802 55.803 -0.020 0.000 0.949 127 Q CB 0.163 28.910 28.738 0.015 0.000 1.039 127 Q HN 0.180 nan 8.270 nan 0.000 0.496 128 S N 0.630 116.466 115.700 0.227 0.000 2.443 128 S HA 0.064 8.017 4.470 5.806 0.000 0.284 128 S C 0.885 175.672 174.600 0.310 0.000 1.206 128 S CA -0.497 57.855 58.200 0.253 0.000 1.074 128 S CB 0.442 63.754 63.200 0.186 0.000 0.963 128 S HN 0.429 nan 8.310 nan 0.000 0.501 129 L N 6.226 127.599 121.223 0.249 0.000 2.017 129 L HA -0.099 7.724 4.340 5.806 0.000 0.208 129 L C 2.408 179.222 176.870 -0.094 0.000 1.073 129 L CA 1.864 56.653 54.840 -0.086 0.000 0.745 129 L CB -0.708 41.278 42.059 -0.122 0.000 0.894 129 L HN 0.827 nan 8.230 nan 0.000 0.432 130 Q N -1.795 117.997 119.800 -0.014 0.000 2.084 130 Q HA -0.265 7.559 4.340 5.806 0.000 0.202 130 Q C 2.202 178.229 176.000 0.045 0.000 0.978 130 Q CA 2.000 57.788 55.803 -0.024 0.000 0.844 130 Q CB -0.595 28.122 28.738 -0.034 0.000 0.898 130 Q HN 0.630 nan 8.270 nan 0.000 0.426 131 Y N 1.638 121.922 120.300 -0.026 0.000 2.181 131 Y HA -0.256 7.779 4.550 5.808 0.000 0.288 131 Y C 2.485 178.375 175.900 -0.017 0.000 1.146 131 Y CA 1.749 59.836 58.100 -0.021 0.000 1.164 131 Y CB 0.037 38.485 38.460 -0.020 0.000 0.982 131 Y HN -0.094 nan 8.280 nan 0.000 0.515 132 R N -0.455 120.020 120.500 -0.042 0.000 2.092 132 R HA -0.182 7.642 4.340 5.806 0.000 0.231 132 R C 2.141 178.140 176.300 -0.502 0.000 1.119 132 R CA 1.769 57.683 56.100 -0.310 0.000 0.970 132 R CB -1.432 28.650 30.300 -0.364 0.000 0.864 132 R HN 0.589 nan 8.270 nan 0.000 0.440 133 Y N 0.131 120.170 120.300 -0.434 0.000 2.128 133 Y HA -0.220 7.814 4.550 5.806 0.000 0.284 133 Y C 1.725 177.511 175.900 -0.189 0.000 1.154 133 Y CA 1.838 59.757 58.100 -0.302 0.000 1.149 133 Y CB -0.052 38.280 38.460 -0.214 0.000 0.976 133 Y HN -0.015 nan 8.280 nan 0.000 0.505 134 I N 0.482 121.052 120.570 0.001 0.000 2.179 134 I HA -0.256 7.398 4.170 5.806 0.000 0.242 134 I C 2.300 178.283 176.117 -0.223 0.000 1.088 134 I CA 1.517 62.767 61.300 -0.084 0.000 1.357 134 I CB -1.237 36.719 38.000 -0.072 0.000 1.051 134 I HN 0.377 nan 8.210 nan 0.000 0.409 135 E N 0.514 120.552 120.200 -0.270 0.000 2.058 135 E HA -0.220 7.614 4.350 5.806 0.000 0.194 135 E C 2.247 178.921 176.600 0.122 0.000 0.997 135 E CA 1.337 57.667 56.400 -0.118 0.000 0.801 135 E CB -0.251 29.411 29.700 -0.064 0.000 0.746 135 E HN 0.330 nan 8.360 nan 0.000 0.450 136 F N 0.583 120.435 119.950 -0.164 0.000 2.134 136 F HA -0.144 7.868 4.527 5.807 0.000 0.299 136 F C 2.401 178.085 175.800 -0.192 0.000 1.097 136 F CA 0.481 58.392 58.000 -0.149 0.000 1.264 136 F CB -1.047 37.837 39.000 -0.193 0.000 1.001 136 F HN 0.047 nan 8.300 nan 0.000 0.479 137 L N -0.052 121.106 121.223 -0.109 0.000 2.083 137 L HA -0.141 7.683 4.340 5.806 0.000 0.209 137 L C 2.001 178.796 176.870 -0.124 0.000 1.083 137 L CA 1.631 56.361 54.840 -0.184 0.000 0.752 137 L CB -0.805 41.093 42.059 -0.269 0.000 0.899 137 L HN 0.080 nan 8.230 nan 0.000 0.433 138 L N -1.314 119.789 121.223 -0.200 0.000 2.395 138 L HA 0.134 7.958 4.340 5.806 0.000 0.218 138 L C 1.642 178.494 176.870 -0.030 0.000 1.130 138 L CA 0.780 55.440 54.840 -0.300 0.000 0.826 138 L CB -0.474 40.952 42.059 -1.056 0.000 0.941 138 L HN 0.557 nan 8.230 nan 0.000 0.451 139 G N -0.460 108.388 108.800 0.080 0.000 2.260 139 G HA2 -0.243 7.201 3.960 5.806 0.000 0.179 139 G HA3 -0.243 7.201 3.960 5.806 0.000 0.179 139 G C 0.209 175.214 174.900 0.176 0.000 1.002 139 G CA -0.149 45.057 45.100 0.176 0.000 0.677 139 G HN 0.273 nan 8.290 nan 0.000 0.486 140 N N 1.509 120.348 118.700 0.232 0.000 3.050 140 N HA 0.270 8.494 4.740 5.806 0.000 0.289 140 N C 0.018 175.597 175.510 0.115 0.000 1.209 140 N CA 0.138 53.274 53.050 0.144 0.000 1.154 140 N CB -0.287 38.272 38.487 0.120 0.000 1.444 140 N HN 0.391 nan 8.380 nan 0.000 0.529 141 K N 1.668 122.025 120.400 -0.070 0.000 2.263 141 K HA 0.161 7.965 4.320 5.806 0.000 0.282 141 K C -0.575 175.872 176.600 -0.255 0.000 1.089 141 K CA -0.558 55.454 56.287 -0.457 0.000 0.907 141 K CB 0.381 32.618 32.500 -0.438 0.000 1.148 141 K HN 0.240 nan 8.250 nan 0.000 0.470 142 N N 4.239 122.862 118.700 -0.129 0.000 2.564 142 N HA 0.226 8.450 4.740 5.806 0.000 0.248 142 N C -2.252 173.342 175.510 0.140 0.000 0.986 142 N CA -2.484 50.616 53.050 0.083 0.000 0.921 142 N CB 1.512 40.137 38.487 0.230 0.000 1.136 142 N HN 0.155 nan 8.380 nan 0.000 0.509 143 P HA -0.114 nan 4.420 nan 0.000 0.221 143 P C 0.861 178.275 177.300 0.190 0.000 1.145 143 P CA 1.146 64.311 63.100 0.109 0.000 0.795 143 P CB 0.393 32.127 31.700 0.056 0.000 0.775 144 Q N -1.301 118.613 119.800 0.191 0.000 2.197 144 Q HA -0.150 7.673 4.340 5.806 0.000 0.207 144 Q C 1.825 177.986 176.000 0.269 0.000 0.984 144 Q CA 1.139 57.068 55.803 0.210 0.000 0.869 144 Q CB -0.496 28.367 28.738 0.209 0.000 0.906 144 Q HN 0.272 nan 8.270 nan 0.000 0.426 145 M N 0.024 119.830 119.600 0.342 0.000 2.460 145 M HA -0.073 7.891 4.480 5.806 0.000 0.263 145 M C 1.921 178.460 176.300 0.398 0.000 1.071 145 M CA 1.005 56.524 55.300 0.366 0.000 1.096 145 M CB -0.545 32.293 32.600 0.397 0.000 1.408 145 M HN 0.282 nan 8.290 nan 0.000 0.463 146 L N 0.402 121.845 121.223 0.367 0.000 2.131 146 L HA -0.252 7.572 4.340 5.806 0.000 0.210 146 L C 2.659 179.708 176.870 0.298 0.000 1.092 146 L CA 1.257 56.299 54.840 0.338 0.000 0.759 146 L CB -0.688 41.520 42.059 0.248 0.000 0.903 146 L HN 0.464 nan 8.230 nan 0.000 0.435 147 Q N -0.597 119.341 119.800 0.230 0.000 2.297 147 Q HA -0.098 7.726 4.340 5.806 0.000 0.204 147 Q C 1.990 178.072 176.000 0.136 0.000 0.962 147 Q CA 1.178 57.084 55.803 0.172 0.000 0.879 147 Q CB -0.405 28.418 28.738 0.141 0.000 0.947 147 Q HN 0.357 nan 8.270 nan 0.000 0.462 148 V N 0.321 120.291 119.914 0.094 0.000 2.594 148 V HA -0.170 7.434 4.120 5.806 0.000 0.253 148 V C 0.994 176.910 176.094 -0.297 0.000 1.069 148 V CA 1.421 63.630 62.300 -0.152 0.000 1.082 148 V CB -0.566 31.014 31.823 -0.404 0.000 0.680 148 V HN 0.320 nan 8.190 nan 0.000 0.469 149 F N -0.463 119.576 119.950 0.148 0.000 2.647 149 F HA 0.515 8.525 4.527 5.805 0.000 0.300 149 F C 1.904 177.744 175.800 0.067 0.000 1.106 149 F CA 0.309 58.375 58.000 0.110 0.000 1.313 149 F CB -0.475 38.532 39.000 0.011 0.000 1.007 149 F HN 0.007 nan 8.300 nan 0.000 0.536 150 A N 0.336 123.295 122.820 0.233 0.000 1.948 150 A HA -0.279 7.525 4.320 5.806 0.000 0.220 150 A C 1.976 179.657 177.584 0.162 0.000 1.177 150 A CA 2.074 54.215 52.037 0.173 0.000 0.636 150 A CB -1.357 17.734 19.000 0.151 0.000 0.815 150 A HN 0.691 nan 8.150 nan 0.000 0.449 151 Y N -1.173 119.171 120.300 0.074 0.000 2.571 151 Y HA 0.168 8.202 4.550 5.806 0.000 0.294 151 Y C 0.503 176.450 175.900 0.078 0.000 1.141 151 Y CA 0.546 58.683 58.100 0.061 0.000 1.308 151 Y CB -0.044 38.441 38.460 0.041 0.000 1.002 151 Y HN 0.229 nan 8.280 nan 0.000 0.551 152 D N 1.172 121.280 120.400 -0.485 0.000 2.483 152 D HA 0.261 8.385 4.640 5.806 0.000 0.281 152 D C -2.104 174.105 176.300 -0.153 0.000 1.174 152 D CA -2.843 50.877 54.000 -0.467 0.000 0.938 152 D CB 1.160 41.579 40.800 -0.636 0.000 1.002 152 D HN 0.013 nan 8.370 nan 0.000 0.501 153 P HA -0.169 nan 4.420 nan 0.000 0.216 153 P C 1.161 178.443 177.300 -0.030 0.000 1.157 153 P CA 1.585 64.670 63.100 -0.025 0.000 0.880 153 P CB 0.300 31.994 31.700 -0.010 0.000 0.791 154 A N -0.517 122.274 122.820 -0.049 0.000 1.930 154 A HA -0.051 7.752 4.320 5.806 0.000 0.217 154 A C 2.488 180.036 177.584 -0.059 0.000 1.175 154 A CA 2.017 54.027 52.037 -0.045 0.000 0.627 154 A CB -1.788 17.183 19.000 -0.048 0.000 0.815 154 A HN 0.291 nan 8.150 nan 0.000 0.443 155 G N -1.246 107.501 108.800 -0.088 0.000 2.402 155 G HA2 -0.214 7.230 3.960 5.806 0.000 0.216 155 G HA3 -0.214 7.230 3.960 5.806 0.000 0.216 155 G C 1.617 176.437 174.900 -0.133 0.000 1.162 155 G CA 0.926 45.950 45.100 -0.126 0.000 0.777 155 G HN 0.568 nan 8.290 nan 0.000 0.539 156 Q N -0.047 119.717 119.800 -0.059 0.000 2.096 156 Q HA -0.094 7.730 4.340 5.806 0.000 0.204 156 Q C 2.918 178.923 176.000 0.008 0.000 0.982 156 Q CA 1.412 57.215 55.803 -0.001 0.000 0.850 156 Q CB -0.238 28.542 28.738 0.069 0.000 0.901 156 Q HN 0.455 nan 8.270 nan 0.000 0.422 157 A N 0.614 123.436 122.820 0.005 0.000 1.902 157 A HA -0.191 7.612 4.320 5.806 0.000 0.217 157 A C 1.985 179.584 177.584 0.024 0.000 1.181 157 A CA 1.419 53.467 52.037 0.019 0.000 0.623 157 A CB -0.373 18.634 19.000 0.011 0.000 0.818 157 A HN 0.267 nan 8.150 nan 0.000 0.443 158 R N -1.287 119.218 120.500 0.008 0.000 2.096 158 R HA -0.044 7.780 4.340 5.806 0.000 0.235 158 R C 1.917 178.274 176.300 0.095 0.000 1.127 158 R CA 1.152 57.281 56.100 0.048 0.000 0.968 158 R CB -0.384 29.925 30.300 0.014 0.000 0.861 158 R HN 0.416 nan 8.270 nan 0.000 0.440 159 L N 0.567 121.808 121.223 0.029 0.000 2.109 159 L HA -0.058 7.765 4.340 5.806 0.000 0.207 159 L C 2.253 179.218 176.870 0.159 0.000 1.086 159 L CA 1.616 56.482 54.840 0.044 0.000 0.760 159 L CB -0.452 41.535 42.059 -0.119 0.000 0.910 159 L HN 0.036 nan 8.230 nan 0.000 0.437 160 R N -0.617 119.951 120.500 0.112 0.000 2.096 160 R HA -0.213 7.610 4.340 5.806 0.000 0.235 160 R C 2.250 178.596 176.300 0.077 0.000 1.127 160 R CA 1.680 57.843 56.100 0.104 0.000 0.968 160 R CB -0.107 30.240 30.300 0.078 0.000 0.861 160 R HN 0.470 nan 8.270 nan 0.000 0.440 161 E N -0.373 119.867 120.200 0.066 0.000 2.051 161 E HA -0.179 7.654 4.350 5.806 0.000 0.192 161 E C 1.840 178.453 176.600 0.021 0.000 0.991 161 E CA 1.398 57.827 56.400 0.047 0.000 0.799 161 E CB -0.009 29.723 29.700 0.053 0.000 0.748 161 E HN 0.240 nan 8.360 nan 0.000 0.449 162 V N 0.608 120.524 119.914 0.003 0.000 2.515 162 V HA -0.176 7.427 4.120 5.806 0.000 0.250 162 V C 2.227 178.301 176.094 -0.034 0.000 1.058 162 V CA 1.306 63.555 62.300 -0.085 0.000 1.064 162 V CB -0.236 31.397 31.823 -0.318 0.000 0.675 162 V HN 0.321 nan 8.190 nan 0.000 0.461 163 L N 0.779 122.020 121.223 0.030 0.000 2.042 163 L HA -0.176 7.648 4.340 5.806 0.000 0.210 163 L C 2.352 179.230 176.870 0.014 0.000 1.076 163 L CA 2.327 57.135 54.840 -0.052 0.000 0.749 163 L CB -0.680 41.358 42.059 -0.035 0.000 0.893 163 L HN 0.474 nan 8.230 nan 0.000 0.432 164 E N -0.914 119.317 120.200 0.051 0.000 2.489 164 E HA 0.233 8.067 4.350 5.806 0.000 0.193 164 E C 0.364 177.044 176.600 0.133 0.000 1.057 164 E CA 0.218 56.687 56.400 0.116 0.000 0.866 164 E CB 0.154 29.911 29.700 0.094 0.000 0.916 164 E HN 0.502 nan 8.360 nan 0.000 0.500 165 A N 1.941 124.756 122.820 -0.008 0.000 2.337 165 A HA 0.521 8.325 4.320 5.806 0.000 0.331 165 A C -2.597 174.744 177.584 -0.405 0.000 1.137 165 A CA -1.905 50.003 52.037 -0.214 0.000 0.807 165 A CB 0.621 19.519 19.000 -0.171 0.000 1.250 165 A HN -0.172 nan 8.150 nan 0.000 0.468 166 P HA 0.076 nan 4.420 nan 0.000 0.265 166 P C 0.335 177.417 177.300 -0.364 0.000 1.187 166 P CA 0.255 62.788 63.100 -0.945 0.000 0.766 166 P CB 0.583 31.570 31.700 -1.187 0.000 0.820 167 S N 2.955 118.563 115.700 -0.153 0.000 2.617 167 S HA 0.064 8.017 4.470 5.806 0.000 0.259 167 S C 1.228 175.802 174.600 -0.043 0.000 1.301 167 S CA -0.456 57.717 58.200 -0.046 0.000 0.984 167 S CB -0.124 63.131 63.200 0.092 0.000 0.954 167 S HN 0.365 nan 8.310 nan 0.000 0.572 168 L N 0.424 121.641 121.223 -0.009 0.000 2.043 168 L HA -0.079 7.745 4.340 5.806 0.000 0.212 168 L C 2.213 179.112 176.870 0.047 0.000 1.075 168 L CA 2.042 56.873 54.840 -0.014 0.000 0.752 168 L CB -1.367 40.674 42.059 -0.031 0.000 0.891 168 L HN 0.848 nan 8.230 nan 0.000 0.432 169 Y N 0.724 121.016 120.300 -0.013 0.000 2.181 169 Y HA -0.207 7.827 4.550 5.806 0.000 0.288 169 Y C 2.450 178.358 175.900 0.013 0.000 1.146 169 Y CA 2.127 60.216 58.100 -0.019 0.000 1.164 169 Y CB -0.304 38.247 38.460 0.152 0.000 0.982 169 Y HN 0.423 nan 8.280 nan 0.000 0.515 170 E N -0.462 119.733 120.200 -0.009 0.000 2.106 170 E HA -0.171 7.663 4.350 5.806 0.000 0.192 170 E C 2.042 178.568 176.600 -0.122 0.000 0.984 170 E CA 1.086 57.431 56.400 -0.093 0.000 0.806 170 E CB -0.017 29.715 29.700 0.053 0.000 0.750 170 E HN 0.444 nan 8.360 nan 0.000 0.458 171 E N 0.210 120.349 120.200 -0.103 0.000 2.153 171 E HA -0.173 7.660 4.350 5.806 0.000 0.194 171 E C 1.818 178.434 176.600 0.027 0.000 0.988 171 E CA 0.609 56.969 56.400 -0.066 0.000 0.811 171 E CB -0.202 29.453 29.700 -0.075 0.000 0.746 171 E HN 0.239 nan 8.360 nan 0.000 0.466 172 F N 1.616 121.478 119.950 -0.146 0.000 2.134 172 F HA -0.122 7.889 4.527 5.807 0.000 0.299 172 F C 2.065 177.816 175.800 -0.082 0.000 1.097 172 F CA 1.028 58.960 58.000 -0.114 0.000 1.264 172 F CB -0.376 38.515 39.000 -0.181 0.000 1.001 172 F HN -0.095 nan 8.300 nan 0.000 0.479 173 L N -0.177 120.818 121.223 -0.380 0.000 2.093 173 L HA -0.179 7.644 4.340 5.806 0.000 0.208 173 L C 2.591 179.287 176.870 -0.288 0.000 1.085 173 L CA 1.331 55.861 54.840 -0.516 0.000 0.755 173 L CB -0.679 40.977 42.059 -0.671 0.000 0.904 173 L HN 0.044 nan 8.230 nan 0.000 0.435 174 R N -0.932 119.497 120.500 -0.119 0.000 2.092 174 R HA -0.201 7.623 4.340 5.806 0.000 0.231 174 R C 2.307 178.612 176.300 0.009 0.000 1.119 174 R CA 1.564 57.656 56.100 -0.014 0.000 0.970 174 R CB -0.531 29.789 30.300 0.032 0.000 0.864 174 R HN 0.314 nan 8.270 nan 0.000 0.440 175 Y N 1.681 121.928 120.300 -0.089 0.000 2.145 175 Y HA -0.181 7.853 4.550 5.807 0.000 0.286 175 Y C 1.842 177.752 175.900 0.017 0.000 1.145 175 Y CA 1.425 59.526 58.100 0.002 0.000 1.148 175 Y CB -0.322 38.138 38.460 -0.001 0.000 0.981 175 Y HN -0.082 nan 8.280 nan 0.000 0.507 176 L N 0.227 121.213 121.223 -0.395 0.000 2.042 176 L HA -0.248 7.575 4.340 5.806 0.000 0.210 176 L C 2.859 179.636 176.870 -0.155 0.000 1.076 176 L CA 1.253 55.816 54.840 -0.460 0.000 0.749 176 L CB -1.108 40.547 42.059 -0.674 0.000 0.893 176 L HN 0.410 nan 8.230 nan 0.000 0.432 177 A N 0.103 122.832 122.820 -0.151 0.000 1.933 177 A HA -0.205 7.598 4.320 5.806 0.000 0.218 177 A C 2.353 179.877 177.584 -0.100 0.000 1.175 177 A CA 1.439 53.424 52.037 -0.087 0.000 0.628 177 A CB -0.489 18.482 19.000 -0.048 0.000 0.814 177 A HN 0.340 nan 8.150 nan 0.000 0.444 178 R N -2.012 118.417 120.500 -0.119 0.000 2.237 178 R HA -0.039 7.785 4.340 5.806 0.000 0.219 178 R C 0.159 176.170 176.300 -0.481 0.000 1.080 178 R CA 0.989 56.937 56.100 -0.253 0.000 0.995 178 R CB -0.232 29.926 30.300 -0.237 0.000 0.875 178 R HN 0.583 nan 8.270 nan 0.000 0.462 179 F N -0.705 119.096 119.950 -0.249 0.000 2.772 179 F HA 0.291 8.301 4.527 5.806 0.000 0.302 179 F C 1.262 176.894 175.800 -0.279 0.000 1.136 179 F CA 0.114 57.973 58.000 -0.235 0.000 1.322 179 F CB 1.250 40.081 39.000 -0.280 0.000 0.967 179 F HN 0.104 nan 8.300 nan 0.000 0.513 180 G N -0.341 108.367 108.800 -0.153 0.000 2.176 180 G HA2 -0.296 7.148 3.960 5.806 0.000 0.253 180 G HA3 -0.296 7.148 3.960 5.806 0.000 0.253 180 G C 0.081 174.822 174.900 -0.266 0.000 0.979 180 G CA -0.274 44.707 45.100 -0.199 0.000 0.641 180 G HN 0.470 nan 8.290 nan 0.000 0.530 181 H N 0.212 119.183 119.070 -0.165 0.000 2.679 181 H HA 0.535 8.574 4.556 5.806 0.000 0.369 181 H C 1.036 176.253 175.328 -0.185 0.000 1.178 181 H CA 0.570 56.481 56.048 -0.229 0.000 1.419 181 H CB 1.034 30.587 29.762 -0.349 0.000 1.458 181 H HN 0.445 nan 8.280 nan 0.000 0.605 182 A N 4.067 126.853 122.820 -0.056 0.000 3.063 182 A HA 0.153 7.957 4.320 5.806 0.000 0.263 182 A C -0.291 177.260 177.584 -0.055 0.000 1.736 182 A CA -0.275 51.728 52.037 -0.057 0.000 1.408 182 A CB -1.058 17.912 19.000 -0.050 0.000 1.108 182 A HN 0.392 nan 8.150 nan 0.000 0.621 183 I N 1.905 122.448 120.570 -0.045 0.000 2.342 183 I HA 0.263 7.917 4.170 5.806 0.000 0.291 183 I C -2.101 174.074 176.117 0.097 0.000 1.010 183 I CA -2.430 58.865 61.300 -0.008 0.000 1.308 183 I CB 0.671 38.633 38.000 -0.064 0.000 1.400 183 I HN 0.239 nan 8.210 nan 0.000 0.488 184 P HA -0.009 nan 4.420 nan 0.000 0.266 184 P C 0.632 177.996 177.300 0.107 0.000 1.193 184 P CA -0.012 63.170 63.100 0.137 0.000 0.770 184 P CB 0.650 32.436 31.700 0.143 0.000 0.836 185 Q N 2.328 122.135 119.800 0.012 0.000 2.226 185 Q HA -0.257 7.566 4.340 5.806 0.000 0.204 185 Q C 1.935 177.902 176.000 -0.055 0.000 0.975 185 Q CA 1.800 57.599 55.803 -0.006 0.000 0.866 185 Q CB -0.326 28.396 28.738 -0.028 0.000 0.915 185 Q HN 0.556 nan 8.270 nan 0.000 0.440 186 Q N -1.473 118.222 119.800 -0.175 0.000 2.226 186 Q HA -0.209 7.615 4.340 5.806 0.000 0.204 186 Q C 0.916 176.722 176.000 -0.323 0.000 0.975 186 Q CA 1.562 57.178 55.803 -0.311 0.000 0.866 186 Q CB -0.554 27.917 28.738 -0.444 0.000 0.915 186 Q HN 0.502 nan 8.270 nan 0.000 0.440 187 Y N 1.114 121.441 120.300 0.045 0.000 2.639 187 Y HA -0.034 8.000 4.550 5.806 0.000 0.297 187 Y C 2.109 178.173 175.900 0.273 0.000 1.151 187 Y CA 0.654 58.867 58.100 0.190 0.000 1.335 187 Y CB 0.005 38.555 38.460 0.150 0.000 0.994 187 Y HN 0.184 nan 8.280 nan 0.000 0.548 188 Q N 0.126 120.060 119.800 0.224 0.000 2.187 188 Q HA 0.231 8.055 4.340 5.806 0.000 0.199 188 Q C 0.448 176.594 176.000 0.243 0.000 0.957 188 Q CA 0.929 56.852 55.803 0.200 0.000 0.857 188 Q CB 0.158 28.950 28.738 0.091 0.000 0.929 188 Q HN 0.331 nan 8.270 nan 0.000 0.453 189 A N 0.545 123.422 122.820 0.096 0.000 2.547 189 A HA 0.618 8.421 4.320 5.806 0.000 0.300 189 A C -0.855 176.496 177.584 -0.388 0.000 1.061 189 A CA -0.830 51.194 52.037 -0.022 0.000 0.808 189 A CB 1.121 20.136 19.000 0.025 0.000 1.304 189 A HN 0.255 nan 8.150 nan 0.000 0.393 190 R N 0.647 120.638 120.500 -0.849 0.000 2.756 190 R HA 0.597 8.421 4.340 5.806 0.000 0.273 190 R C -1.545 174.202 176.300 -0.921 0.000 1.030 190 R CA -0.865 54.743 56.100 -0.819 0.000 0.887 190 R CB 0.523 30.309 30.300 -0.856 0.000 1.274 190 R HN 0.426 nan 8.270 nan 0.000 0.461 191 D N 0.518 120.600 120.400 -0.530 0.000 2.367 191 D HA 0.070 8.194 4.640 5.806 0.000 0.255 191 D C -0.083 176.063 176.300 -0.256 0.000 1.300 191 D CA -0.200 53.607 54.000 -0.323 0.000 0.959 191 D CB 0.002 40.700 40.800 -0.169 0.000 1.064 191 D HN 0.493 nan 8.370 nan 0.000 0.509 192 W N 1.623 122.923 121.300 0.001 0.000 2.465 192 W HA -0.107 8.037 4.660 5.806 0.000 0.268 192 W C 2.535 179.043 176.519 -0.018 0.000 1.242 192 W CA 0.834 58.185 57.345 0.010 0.000 1.248 192 W CB -0.202 29.264 29.460 0.010 0.000 1.118 192 W HN 0.444 nan 8.180 nan 0.000 0.587 193 T N -1.728 112.909 114.554 0.139 0.000 3.007 193 T HA 0.124 7.958 4.350 5.806 0.000 0.270 193 T C 0.947 175.647 174.700 -0.001 0.000 1.107 193 T CA 0.562 62.684 62.100 0.036 0.000 1.118 193 T CB -0.410 68.466 68.868 0.015 0.000 0.889 193 T HN 0.004 nan 8.240 nan 0.000 0.506 194 A N 1.391 124.224 122.820 0.021 0.000 2.309 194 A HA 0.752 8.555 4.320 5.806 0.000 0.290 194 A C 0.732 178.352 177.584 0.060 0.000 1.206 194 A CA -0.435 51.609 52.037 0.012 0.000 0.850 194 A CB -0.185 18.806 19.000 -0.015 0.000 1.118 194 A HN 0.758 nan 8.150 nan 0.000 0.523 195 A N 2.572 125.420 122.820 0.046 0.000 2.540 195 A HA 0.328 8.131 4.320 5.806 0.000 0.239 195 A C 0.459 178.143 177.584 0.167 0.000 1.061 195 A CA 0.047 52.145 52.037 0.101 0.000 0.758 195 A CB -0.470 18.566 19.000 0.060 0.000 0.991 195 A HN 1.127 nan 8.150 nan 0.000 0.502 196 H N 1.307 120.483 119.070 0.178 0.000 3.094 196 H HA 0.227 8.266 4.556 5.806 0.000 0.320 196 H C 0.032 175.470 175.328 0.183 0.000 1.000 196 H CA 1.428 57.620 56.048 0.241 0.000 1.413 196 H CB 0.410 30.392 29.762 0.367 0.000 1.405 196 H HN 0.553 nan 8.280 nan 0.000 0.586 197 V N 5.254 124.970 119.914 -0.330 0.000 2.472 197 V HA 0.603 8.207 4.120 5.806 0.000 0.290 197 V C 0.009 175.891 176.094 -0.352 0.000 1.037 197 V CA -0.259 61.904 62.300 -0.228 0.000 0.908 197 V CB 0.654 32.408 31.823 -0.114 0.000 0.985 197 V HN 1.168 nan 8.190 nan 0.000 0.454 198 A N 4.788 127.576 122.820 -0.053 0.000 2.567 198 A HA 0.218 8.022 4.320 5.806 0.000 0.240 198 A C 0.088 177.726 177.584 0.090 0.000 1.053 198 A CA 0.486 52.586 52.037 0.105 0.000 0.755 198 A CB -0.130 18.948 19.000 0.130 0.000 0.978 198 A HN 0.933 nan 8.150 nan 0.000 0.507 199 D N 1.597 122.123 120.400 0.210 0.000 2.462 199 D HA 0.269 8.392 4.640 5.806 0.000 0.245 199 D C -0.069 176.351 176.300 0.199 0.000 1.122 199 D CA -0.474 53.647 54.000 0.202 0.000 0.864 199 D CB 0.929 41.926 40.800 0.327 0.000 1.098 199 D HN 0.428 nan 8.370 nan 0.000 0.541 200 D N 1.340 121.822 120.400 0.138 0.000 2.264 200 D HA -0.126 7.998 4.640 5.806 0.000 0.208 200 D C 1.896 178.266 176.300 0.116 0.000 0.966 200 D CA 1.061 55.135 54.000 0.124 0.000 0.864 200 D CB 0.079 40.932 40.800 0.087 0.000 0.933 200 D HN 0.570 nan 8.370 nan 0.000 0.499 201 T N -1.695 112.925 114.554 0.110 0.000 3.072 201 T HA -0.007 7.827 4.350 5.806 0.000 0.266 201 T C 1.999 176.744 174.700 0.075 0.000 1.127 201 T CA 0.305 62.455 62.100 0.084 0.000 1.107 201 T CB -0.300 68.613 68.868 0.074 0.000 0.910 201 T HN 0.142 nan 8.240 nan 0.000 0.513 202 L N -0.077 121.219 121.223 0.121 0.000 2.418 202 L HA 0.248 8.072 4.340 5.806 0.000 0.218 202 L C 3.024 179.976 176.870 0.138 0.000 1.125 202 L CA 0.280 55.167 54.840 0.078 0.000 0.835 202 L CB -0.476 41.707 42.059 0.206 0.000 0.953 202 L HN 0.233 nan 8.230 nan 0.000 0.454 203 R N 1.133 121.744 120.500 0.184 0.000 2.094 203 R HA -0.168 7.655 4.340 5.806 0.000 0.239 203 R C -0.493 175.890 176.300 0.138 0.000 1.137 203 R CA 1.881 58.101 56.100 0.199 0.000 0.943 203 R CB -1.071 29.316 30.300 0.145 0.000 0.850 203 R HN 0.208 nan 8.270 nan 0.000 0.433 204 P HA -0.100 nan 4.420 nan 0.000 0.218 204 P C 1.448 178.744 177.300 -0.008 0.000 1.148 204 P CA 0.975 64.098 63.100 0.039 0.000 0.822 204 P CB -0.049 31.663 31.700 0.019 0.000 0.784 205 V N -1.186 118.667 119.914 -0.101 0.000 2.295 205 V HA -0.222 7.382 4.120 5.806 0.000 0.246 205 V C 2.220 178.137 176.094 -0.295 0.000 1.049 205 V CA 1.847 63.980 62.300 -0.278 0.000 1.024 205 V CB -1.422 30.086 31.823 -0.526 0.000 0.648 205 V HN -0.043 nan 8.190 nan 0.000 0.447 206 F N 0.265 120.241 119.950 0.044 0.000 2.367 206 F HA 0.012 8.023 4.527 5.807 0.000 0.298 206 F C 2.378 178.312 175.800 0.223 0.000 1.094 206 F CA 0.777 58.866 58.000 0.148 0.000 1.409 206 F CB -0.543 38.579 39.000 0.202 0.000 1.064 206 F HN 0.197 nan 8.300 nan 0.000 0.528 207 E N 0.062 120.426 120.200 0.272 0.000 2.077 207 E HA -0.224 7.609 4.350 5.806 0.000 0.193 207 E C 2.348 179.064 176.600 0.192 0.000 0.989 207 E CA 0.845 57.371 56.400 0.211 0.000 0.800 207 E CB -0.216 29.561 29.700 0.129 0.000 0.746 207 E HN 0.287 nan 8.360 nan 0.000 0.452 208 R N 0.928 121.499 120.500 0.120 0.000 2.092 208 R HA -0.112 7.712 4.340 5.806 0.000 0.231 208 R C 2.208 178.585 176.300 0.128 0.000 1.119 208 R CA 0.902 57.060 56.100 0.097 0.000 0.970 208 R CB -0.116 30.192 30.300 0.012 0.000 0.864 208 R HN 0.159 nan 8.270 nan 0.000 0.440 209 I N -0.260 120.349 120.570 0.064 0.000 2.163 209 I HA -0.273 7.381 4.170 5.806 0.000 0.240 209 I C 1.716 177.888 176.117 0.093 0.000 1.081 209 I CA 1.307 62.650 61.300 0.071 0.000 1.353 209 I CB -0.319 37.679 38.000 -0.002 0.000 1.054 209 I HN 0.156 nan 8.210 nan 0.000 0.407 210 Y N 0.862 121.234 120.300 0.119 0.000 2.421 210 Y HA -0.156 7.878 4.550 5.806 0.000 0.292 210 Y C 2.038 177.911 175.900 -0.045 0.000 1.136 210 Y CA 1.072 59.192 58.100 0.032 0.000 1.255 210 Y CB -0.119 38.410 38.460 0.116 0.000 0.991 210 Y HN 0.225 nan 8.280 nan 0.000 0.552 211 E N -0.698 119.596 120.200 0.158 0.000 2.474 211 E HA 0.073 7.907 4.350 5.806 0.000 0.195 211 E C -0.163 176.479 176.600 0.070 0.000 1.039 211 E CA 0.042 56.501 56.400 0.098 0.000 0.881 211 E CB 0.228 29.994 29.700 0.109 0.000 0.970 211 E HN 0.375 nan 8.360 nan 0.000 0.486 212 N N 0.821 119.573 118.700 0.087 0.000 2.664 212 N HA -0.006 8.218 4.740 5.806 0.000 0.287 212 N C 0.632 176.161 175.510 0.031 0.000 1.869 212 N CA 0.200 53.298 53.050 0.080 0.000 0.832 212 N CB 1.264 39.859 38.487 0.180 0.000 1.293 212 N HN 0.075 nan 8.380 nan 0.000 0.498 213 T N -2.491 111.999 114.554 -0.106 0.000 2.881 213 T HA -0.114 7.720 4.350 5.806 0.000 0.270 213 T C 1.150 175.873 174.700 0.038 0.000 1.068 213 T CA 1.209 63.194 62.100 -0.190 0.000 1.131 213 T CB 0.135 68.641 68.868 -0.603 0.000 0.871 213 T HN -0.031 nan 8.240 nan 0.000 0.479 214 D N 1.211 121.618 120.400 0.012 0.000 2.117 214 D HA -0.063 8.060 4.640 5.806 0.000 0.197 214 D C 2.260 178.618 176.300 0.097 0.000 0.987 214 D CA 1.073 55.102 54.000 0.048 0.000 0.829 214 D CB -0.293 40.504 40.800 -0.005 0.000 0.961 214 D HN 0.479 nan 8.370 nan 0.000 0.460 215 R N -0.541 119.922 120.500 -0.062 0.000 2.080 215 R HA -0.068 7.755 4.340 5.806 0.000 0.222 215 R C 0.562 176.684 176.300 -0.297 0.000 1.107 215 R CA 0.711 56.651 56.100 -0.267 0.000 0.980 215 R CB 0.075 29.983 30.300 -0.652 0.000 0.879 215 R HN 0.149 nan 8.270 nan 0.000 0.439 216 Y N 1.072 121.432 120.300 0.101 0.000 2.839 216 Y HA 0.095 8.129 4.550 5.806 0.000 0.361 216 Y C 0.890 176.829 175.900 0.065 0.000 1.008 216 Y CA -1.343 56.780 58.100 0.039 0.000 1.534 216 Y CB -0.459 38.048 38.460 0.078 0.000 1.395 216 Y HN 0.261 nan 8.280 nan 0.000 0.534 217 W N -0.110 121.281 121.300 0.152 0.000 2.363 217 W HA -0.125 8.019 4.660 5.806 0.000 0.296 217 W C 1.140 177.766 176.519 0.179 0.000 1.212 217 W CA 0.861 58.317 57.345 0.185 0.000 1.260 217 W CB -0.755 28.773 29.460 0.114 0.000 1.131 217 W HN 0.186 nan 8.180 nan 0.000 0.530 218 R N 1.044 121.172 120.500 -0.621 0.000 2.073 218 R HA -0.155 7.668 4.340 5.806 0.000 0.234 218 R C 2.202 178.439 176.300 -0.105 0.000 1.134 218 R CA 2.376 58.150 56.100 -0.543 0.000 0.952 218 R CB -0.394 29.422 30.300 -0.806 0.000 0.850 218 R HN 0.131 nan 8.270 nan 0.000 0.433 219 E N -0.185 120.026 120.200 0.019 0.000 2.077 219 E HA -0.228 7.606 4.350 5.806 0.000 0.193 219 E C 1.656 178.359 176.600 0.172 0.000 0.989 219 E CA 1.244 57.752 56.400 0.181 0.000 0.800 219 E CB -0.368 29.374 29.700 0.069 0.000 0.746 219 E HN 0.325 nan 8.360 nan 0.000 0.452 220 Y N 1.581 121.864 120.300 -0.028 0.000 2.128 220 Y HA -0.268 7.766 4.550 5.807 0.000 0.284 220 Y C 2.402 178.226 175.900 -0.127 0.000 1.154 220 Y CA 1.672 59.671 58.100 -0.168 0.000 1.149 220 Y CB -0.726 37.674 38.460 -0.100 0.000 0.976 220 Y HN 0.122 nan 8.280 nan 0.000 0.505 221 S N -0.204 115.426 115.700 -0.116 0.000 2.383 221 S HA -0.188 7.766 4.470 5.806 0.000 0.227 221 S C 2.094 176.558 174.600 -0.227 0.000 1.026 221 S CA 1.481 59.554 58.200 -0.212 0.000 0.981 221 S CB -1.081 62.108 63.200 -0.019 0.000 0.818 221 S HN 0.507 nan 8.310 nan 0.000 0.472 222 L N 0.716 121.816 121.223 -0.206 0.000 2.093 222 L HA -0.072 7.752 4.340 5.806 0.000 0.208 222 L C 2.929 179.478 176.870 -0.535 0.000 1.085 222 L CA 0.919 55.532 54.840 -0.379 0.000 0.755 222 L CB -0.813 41.002 42.059 -0.406 0.000 0.904 222 L HN 0.444 nan 8.230 nan 0.000 0.435 223 C N -0.213 118.882 119.300 -0.342 0.000 2.413 223 C HA -0.147 7.796 4.460 5.806 0.000 0.276 223 C C 2.757 177.600 174.990 -0.245 0.000 1.236 223 C CA 0.641 59.503 59.018 -0.259 0.000 1.735 223 C CB -0.660 27.076 27.740 -0.006 0.000 2.031 223 C HN 0.495 nan 8.230 nan 0.000 0.474 224 E N 0.809 120.865 120.200 -0.241 0.000 2.150 224 E HA -0.128 7.706 4.350 5.806 0.000 0.193 224 E C 1.659 178.150 176.600 -0.182 0.000 0.985 224 E CA 1.065 57.347 56.400 -0.196 0.000 0.814 224 E CB -0.558 28.981 29.700 -0.269 0.000 0.752 224 E HN 0.610 nan 8.360 nan 0.000 0.466 225 D N 0.778 121.043 120.400 -0.226 0.000 2.104 225 D HA -0.133 7.991 4.640 5.806 0.000 0.194 225 D C 2.192 178.378 176.300 -0.191 0.000 0.994 225 D CA 0.701 54.584 54.000 -0.196 0.000 0.830 225 D CB -0.281 40.379 40.800 -0.234 0.000 0.959 225 D HN 0.159 nan 8.370 nan 0.000 0.452 226 L N 0.261 121.292 121.223 -0.320 0.000 2.046 226 L HA -0.144 7.680 4.340 5.806 0.000 0.208 226 L C 2.551 179.419 176.870 -0.003 0.000 1.077 226 L CA 0.597 55.224 54.840 -0.354 0.000 0.747 226 L CB -0.350 41.222 42.059 -0.811 0.000 0.896 226 L HN -0.040 nan 8.230 nan 0.000 0.432 227 V N -0.197 119.674 119.914 -0.071 0.000 2.343 227 V HA -0.306 7.298 4.120 5.806 0.000 0.247 227 V C 2.143 178.302 176.094 0.109 0.000 1.051 227 V CA 1.876 64.170 62.300 -0.009 0.000 1.036 227 V CB -0.534 31.162 31.823 -0.212 0.000 0.654 227 V HN 0.437 nan 8.190 nan 0.000 0.451 228 D N 0.036 120.459 120.400 0.039 0.000 2.104 228 D HA -0.148 7.975 4.640 5.806 0.000 0.194 228 D C 2.179 178.550 176.300 0.119 0.000 0.994 228 D CA 1.454 55.491 54.000 0.062 0.000 0.830 228 D CB -0.414 40.390 40.800 0.007 0.000 0.959 228 D HN 0.313 nan 8.370 nan 0.000 0.452 229 V N 0.756 120.744 119.914 0.122 0.000 2.295 229 V HA -0.238 7.366 4.120 5.806 0.000 0.246 229 V C 2.461 178.699 176.094 0.239 0.000 1.049 229 V CA 1.994 64.386 62.300 0.155 0.000 1.024 229 V CB -0.472 31.420 31.823 0.115 0.000 0.648 229 V HN 0.214 nan 8.190 nan 0.000 0.447 230 E N 0.094 120.489 120.200 0.325 0.000 2.077 230 E HA -0.223 7.611 4.350 5.806 0.000 0.193 230 E C 2.149 178.947 176.600 0.330 0.000 0.989 230 E CA 2.049 58.639 56.400 0.317 0.000 0.800 230 E CB -0.252 29.671 29.700 0.371 0.000 0.746 230 E HN 0.606 nan 8.360 nan 0.000 0.452 231 T N -0.296 114.441 114.554 0.304 0.000 2.708 231 T HA -0.223 7.611 4.350 5.806 0.000 0.266 231 T C 2.239 177.073 174.700 0.223 0.000 1.037 231 T CA 2.028 64.272 62.100 0.240 0.000 1.146 231 T CB -0.684 68.306 68.868 0.203 0.000 0.865 231 T HN 0.464 nan 8.240 nan 0.000 0.435 232 Q N 0.432 120.364 119.800 0.220 0.000 2.119 232 Q HA -0.018 7.806 4.340 5.806 0.000 0.201 232 Q C 1.954 178.127 176.000 0.289 0.000 0.972 232 Q CA 1.649 57.577 55.803 0.209 0.000 0.847 232 Q CB -1.379 27.453 28.738 0.156 0.000 0.903 232 Q HN 0.693 nan 8.270 nan 0.000 0.433 233 F N 1.006 121.077 119.950 0.201 0.000 2.134 233 F HA -0.218 7.795 4.527 5.808 0.000 0.299 233 F C 2.611 178.624 175.800 0.356 0.000 1.097 233 F CA 1.981 60.144 58.000 0.271 0.000 1.264 233 F CB 0.235 39.380 39.000 0.242 0.000 1.001 233 F HN 0.251 nan 8.300 nan 0.000 0.479 234 Q N 0.288 120.385 119.800 0.495 0.000 2.124 234 Q HA -0.183 7.641 4.340 5.806 0.000 0.202 234 Q C 2.493 178.655 176.000 0.271 0.000 0.977 234 Q CA 1.433 57.439 55.803 0.339 0.000 0.850 234 Q CB -0.715 28.130 28.738 0.178 0.000 0.901 234 Q HN 0.494 nan 8.270 nan 0.000 0.429 235 L N -1.000 120.366 121.223 0.239 0.000 2.046 235 L HA -0.195 7.629 4.340 5.806 0.000 0.208 235 L C 2.268 179.279 176.870 0.234 0.000 1.077 235 L CA 1.361 56.326 54.840 0.208 0.000 0.747 235 L CB -0.508 41.654 42.059 0.171 0.000 0.896 235 L HN 0.321 nan 8.230 nan 0.000 0.432 236 W N 1.172 122.528 121.300 0.094 0.000 2.333 236 W HA -0.233 7.910 4.660 5.805 0.000 0.316 236 W C 2.756 179.297 176.519 0.037 0.000 1.215 236 W CA 1.568 58.969 57.345 0.094 0.000 1.278 236 W CB -0.135 29.302 29.460 -0.038 0.000 1.154 236 W HN -0.078 nan 8.180 nan 0.000 0.486 237 R N -0.951 119.718 120.500 0.281 0.000 2.091 237 R HA -0.213 7.611 4.340 5.806 0.000 0.238 237 R C 2.308 178.528 176.300 -0.133 0.000 1.136 237 R CA 1.932 58.095 56.100 0.106 0.000 0.959 237 R CB -1.189 29.314 30.300 0.339 0.000 0.856 237 R HN 0.281 nan 8.270 nan 0.000 0.437 238 F N 1.556 121.412 119.950 -0.156 0.000 2.113 238 F HA -0.137 7.874 4.527 5.808 0.000 0.297 238 F C 2.310 177.887 175.800 -0.372 0.000 1.103 238 F CA 1.458 59.336 58.000 -0.203 0.000 1.248 238 F CB 0.015 38.950 39.000 -0.108 0.000 0.999 238 F HN -0.168 nan 8.300 nan 0.000 0.475 239 R N -1.163 119.089 120.500 -0.414 0.000 2.092 239 R HA -0.201 7.622 4.340 5.806 0.000 0.231 239 R C 2.187 177.678 176.300 -1.348 0.000 1.119 239 R CA 1.529 57.204 56.100 -0.708 0.000 0.970 239 R CB -0.993 29.037 30.300 -0.451 0.000 0.864 239 R HN 0.442 nan 8.270 nan 0.000 0.440 240 H N 0.865 118.835 119.070 -1.833 0.000 2.321 240 H HA -0.059 7.979 4.556 5.805 0.000 0.300 240 H C 2.084 176.734 175.328 -1.130 0.000 1.087 240 H CA 1.867 56.677 56.048 -2.062 0.000 1.319 240 H CB -0.108 28.570 29.762 -1.807 0.000 1.379 240 H HN -0.008 nan 8.280 nan 0.000 0.501 241 M N -0.217 118.812 119.600 -0.952 0.000 2.117 241 M HA -0.158 7.806 4.480 5.806 0.000 0.262 241 M C 1.870 177.720 176.300 -0.750 0.000 1.065 241 M CA 1.449 56.289 55.300 -0.766 0.000 1.114 241 M CB -0.057 32.232 32.600 -0.518 0.000 1.361 241 M HN 0.286 nan 8.290 nan 0.000 0.408 242 R N -0.590 119.410 120.500 -0.834 0.000 2.115 242 R HA -0.046 7.778 4.340 5.806 0.000 0.230 242 R C 1.975 177.955 176.300 -0.533 0.000 1.111 242 R CA 1.623 57.320 56.100 -0.672 0.000 0.976 242 R CB -1.480 28.409 30.300 -0.684 0.000 0.870 242 R HN 0.422 nan 8.270 nan 0.000 0.445 243 T N 1.106 115.290 114.554 -0.616 0.000 2.777 243 T HA -0.065 7.768 4.350 5.806 0.000 0.266 243 T C 2.083 176.522 174.700 -0.435 0.000 1.040 243 T CA 1.314 63.138 62.100 -0.459 0.000 1.141 243 T CB -0.215 68.379 68.868 -0.458 0.000 0.868 243 T HN -0.046 nan 8.240 nan 0.000 0.444 244 V N 1.799 121.368 119.914 -0.576 0.000 2.287 244 V HA -0.249 7.355 4.120 5.806 0.000 0.248 244 V C 2.520 178.374 176.094 -0.401 0.000 1.053 244 V CA 1.795 63.813 62.300 -0.469 0.000 1.027 244 V CB -0.683 30.819 31.823 -0.536 0.000 0.646 244 V HN 0.490 nan 8.190 nan 0.000 0.447 245 M N 0.098 119.424 119.600 -0.457 0.000 2.108 245 M HA -0.228 7.736 4.480 5.806 0.000 0.261 245 M C 2.378 178.477 176.300 -0.334 0.000 1.066 245 M CA 2.279 57.300 55.300 -0.464 0.000 1.107 245 M CB -0.504 31.821 32.600 -0.458 0.000 1.356 245 M HN 0.455 nan 8.290 nan 0.000 0.406 246 R N -0.611 119.725 120.500 -0.274 0.000 2.240 246 R HA 0.040 7.864 4.340 5.806 0.000 0.203 246 R C 1.461 177.670 176.300 -0.153 0.000 1.011 246 R CA 0.810 56.799 56.100 -0.185 0.000 1.007 246 R CB -0.353 29.857 30.300 -0.151 0.000 0.911 246 R HN 0.205 nan 8.270 nan 0.000 0.468 247 V N 1.693 121.495 119.914 -0.187 0.000 2.492 247 V HA 0.020 7.624 4.120 5.806 0.000 0.241 247 V C 2.044 178.082 176.094 -0.093 0.000 1.041 247 V CA 1.307 63.512 62.300 -0.159 0.000 1.057 247 V CB 0.056 31.713 31.823 -0.275 0.000 0.711 247 V HN 0.510 nan 8.190 nan 0.000 0.468 248 I N -2.760 117.736 120.570 -0.123 0.000 4.240 248 I HA 0.686 8.339 4.170 5.806 0.000 0.331 248 I C 1.194 177.237 176.117 -0.124 0.000 1.381 248 I CA 0.476 61.736 61.300 -0.066 0.000 1.136 248 I CB 0.204 38.196 38.000 -0.013 0.000 1.137 248 I HN 0.275 nan 8.210 nan 0.000 0.411 249 G N 2.759 111.424 108.800 -0.224 0.000 2.611 249 G HA2 -0.358 7.086 3.960 5.806 0.000 0.301 249 G HA3 -0.358 7.086 3.960 5.806 0.000 0.301 249 G C -0.041 174.579 174.900 -0.467 0.000 1.233 249 G CA 0.887 45.784 45.100 -0.338 0.000 0.993 249 G HN 0.360 nan 8.290 nan 0.000 0.553 250 F N 2.914 122.834 119.950 -0.050 0.000 2.660 250 F HA 0.364 8.376 4.527 5.809 0.000 0.297 250 F C 1.588 177.365 175.800 -0.038 0.000 1.132 250 F CA 0.131 58.105 58.000 -0.045 0.000 1.372 250 F CB 0.304 39.281 39.000 -0.039 0.000 1.003 250 F HN 0.116 nan 8.300 nan 0.000 0.524 251 K N 1.057 121.488 120.400 0.051 0.000 2.380 251 K HA 0.173 7.976 4.320 5.806 0.000 0.267 251 K C 0.676 177.286 176.600 0.017 0.000 0.990 251 K CA -0.336 55.966 56.287 0.026 0.000 0.946 251 K CB 0.686 33.184 32.500 -0.004 0.000 0.937 251 K HN 0.182 nan 8.250 nan 0.000 0.491 252 R N 0.420 120.923 120.500 0.005 0.000 2.694 252 R HA 0.045 7.868 4.340 5.806 0.000 0.268 252 R C 0.700 176.990 176.300 -0.017 0.000 1.061 252 R CA -0.140 55.952 56.100 -0.013 0.000 1.133 252 R CB 0.251 30.531 30.300 -0.032 0.000 1.020 252 R HN 0.717 nan 8.270 nan 0.000 0.475 253 G N -0.366 108.420 108.800 -0.022 0.000 2.537 253 G HA2 0.068 7.512 3.960 5.806 0.000 0.273 253 G HA3 0.068 7.512 3.960 5.806 0.000 0.273 253 G C 1.092 175.988 174.900 -0.007 0.000 1.189 253 G CA -0.419 44.682 45.100 0.002 0.000 0.881 253 G HN 0.693 nan 8.290 nan 0.000 0.535 254 T N -1.693 112.878 114.554 0.028 0.000 2.881 254 T HA -0.062 7.771 4.350 5.806 0.000 0.270 254 T C 2.239 176.945 174.700 0.009 0.000 1.068 254 T CA 1.438 63.550 62.100 0.019 0.000 1.131 254 T CB -0.211 68.689 68.868 0.054 0.000 0.871 254 T HN 0.611 nan 8.240 nan 0.000 0.479 255 G N 0.441 109.251 108.800 0.016 0.000 2.744 255 G HA2 0.386 7.829 3.960 5.806 0.000 0.211 255 G HA3 0.386 7.829 3.960 5.806 0.000 0.211 255 G C 1.232 176.068 174.900 -0.105 0.000 1.143 255 G CA 0.105 45.202 45.100 -0.005 0.000 0.788 255 G HN 1.229 nan 8.290 nan 0.000 0.534 256 G N -0.626 108.101 108.800 -0.121 0.000 2.179 256 G HA2 -0.169 7.275 3.960 5.806 0.000 0.220 256 G HA3 -0.169 7.275 3.960 5.806 0.000 0.220 256 G C 0.653 175.409 174.900 -0.240 0.000 0.990 256 G CA 0.772 45.779 45.100 -0.155 0.000 0.646 256 G HN 1.409 nan 8.290 nan 0.000 0.517 257 S N -0.144 115.367 115.700 -0.315 0.000 2.686 257 S HA 0.658 8.611 4.470 5.806 0.000 0.270 257 S C 1.814 176.290 174.600 -0.207 0.000 1.194 257 S CA 0.890 58.827 58.200 -0.438 0.000 0.990 257 S CB 1.490 64.249 63.200 -0.735 0.000 1.029 257 S HN 1.505 nan 8.310 nan 0.000 0.560 258 S N -0.115 115.490 115.700 -0.158 0.000 2.555 258 S HA 0.342 8.296 4.470 5.806 0.000 0.230 258 S C 1.473 176.098 174.600 0.041 0.000 0.978 258 S CA 0.496 58.680 58.200 -0.027 0.000 0.934 258 S CB -1.619 61.589 63.200 0.013 0.000 0.766 258 S HN 2.054 nan 8.310 nan 0.000 0.533 259 G N 1.016 109.849 108.800 0.054 0.000 2.588 259 G HA2 -0.361 7.083 3.960 5.806 0.000 0.273 259 G HA3 -0.361 7.083 3.960 5.806 0.000 0.273 259 G C 0.695 175.651 174.900 0.093 0.000 1.211 259 G CA 0.086 45.226 45.100 0.067 0.000 0.958 259 G HN 0.748 nan 8.290 nan 0.000 0.543 260 V N 2.288 122.217 119.914 0.026 0.000 2.282 260 V HA -0.061 7.542 4.120 5.806 0.000 0.249 260 V C 3.258 179.404 176.094 0.086 0.000 1.057 260 V CA 3.543 65.836 62.300 -0.013 0.000 1.032 260 V CB -1.353 30.401 31.823 -0.116 0.000 0.645 260 V HN 1.480 nan 8.190 nan 0.000 0.447 261 G N -1.158 107.739 108.800 0.161 0.000 2.442 261 G HA2 -0.323 7.120 3.960 5.806 0.000 0.219 261 G HA3 -0.323 7.120 3.960 5.806 0.000 0.219 261 G C 1.533 176.536 174.900 0.172 0.000 1.141 261 G CA 1.007 46.197 45.100 0.149 0.000 0.763 261 G HN 0.479 nan 8.290 nan 0.000 0.554 262 F N 1.279 121.243 119.950 0.024 0.000 2.186 262 F HA 0.086 8.096 4.527 5.805 0.000 0.299 262 F C 2.426 178.261 175.800 0.058 0.000 1.090 262 F CA 0.882 58.896 58.000 0.024 0.000 1.307 262 F CB -0.232 38.759 39.000 -0.015 0.000 1.019 262 F HN 0.053 nan 8.300 nan 0.000 0.489 263 L N -0.453 120.788 121.223 0.029 0.000 2.093 263 L HA -0.203 7.621 4.340 5.806 0.000 0.208 263 L C 2.427 179.278 176.870 -0.030 0.000 1.085 263 L CA 1.193 56.011 54.840 -0.038 0.000 0.755 263 L CB -0.867 41.192 42.059 -0.000 0.000 0.904 263 L HN 0.144 nan 8.230 nan 0.000 0.435 264 Q N -0.234 119.565 119.800 -0.001 0.000 2.170 264 Q HA -0.247 7.577 4.340 5.806 0.000 0.203 264 Q C 2.250 178.251 176.000 0.001 0.000 0.976 264 Q CA 1.345 57.157 55.803 0.016 0.000 0.858 264 Q CB -0.060 28.703 28.738 0.042 0.000 0.907 264 Q HN 0.562 nan 8.270 nan 0.000 0.433 265 Q N -0.499 119.288 119.800 -0.021 0.000 2.170 265 Q HA -0.131 7.692 4.340 5.806 0.000 0.203 265 Q C 1.987 177.950 176.000 -0.063 0.000 0.976 265 Q CA 1.160 56.943 55.803 -0.033 0.000 0.858 265 Q CB -0.065 28.663 28.738 -0.016 0.000 0.907 265 Q HN 0.371 nan 8.270 nan 0.000 0.433 266 A N 0.619 123.389 122.820 -0.083 0.000 1.929 266 A HA -0.086 7.717 4.320 5.806 0.000 0.216 266 A C 1.987 179.557 177.584 -0.023 0.000 1.176 266 A CA 0.692 52.702 52.037 -0.045 0.000 0.628 266 A CB -0.471 18.543 19.000 0.023 0.000 0.816 266 A HN 0.274 nan 8.150 nan 0.000 0.444 267 L N -0.598 120.634 121.223 0.015 0.000 2.265 267 L HA -0.175 7.649 4.340 5.806 0.000 0.215 267 L C 2.785 179.632 176.870 -0.039 0.000 1.117 267 L CA 0.870 55.727 54.840 0.028 0.000 0.782 267 L CB -0.224 41.880 42.059 0.076 0.000 0.914 267 L HN 0.437 nan 8.230 nan 0.000 0.441 268 A N -0.698 122.091 122.820 -0.052 0.000 2.167 268 A HA 0.123 7.927 4.320 5.806 0.000 0.214 268 A C 1.105 178.616 177.584 -0.122 0.000 1.151 268 A CA 0.218 52.212 52.037 -0.073 0.000 0.735 268 A CB -0.273 18.700 19.000 -0.044 0.000 0.802 268 A HN 0.244 nan 8.150 nan 0.000 0.467 269 L N -0.703 120.423 121.223 -0.161 0.000 2.439 269 L HA 0.415 8.239 4.340 5.806 0.000 0.261 269 L C 0.503 177.159 176.870 -0.356 0.000 1.153 269 L CA -0.262 54.435 54.840 -0.239 0.000 0.808 269 L CB 1.204 43.096 42.059 -0.279 0.000 1.126 269 L HN 0.118 nan 8.230 nan 0.000 0.460 270 T N -0.656 113.673 114.554 -0.375 0.000 2.881 270 T HA 0.413 8.247 4.350 5.806 0.000 0.290 270 T C 0.532 174.949 174.700 -0.472 0.000 1.000 270 T CA -0.424 61.418 62.100 -0.430 0.000 0.978 270 T CB 0.664 69.352 68.868 -0.299 0.000 0.997 270 T HN 0.317 nan 8.240 nan 0.000 0.443 271 F N 2.940 122.577 119.950 -0.522 0.000 2.163 271 F HA 0.306 8.316 4.527 5.805 0.000 0.297 271 F C 0.723 176.069 175.800 -0.756 0.000 1.094 271 F CA 0.515 58.042 58.000 -0.789 0.000 1.290 271 F CB 0.065 38.168 39.000 -1.494 0.000 1.017 271 F HN 0.517 nan 8.300 nan 0.000 0.483 272 F N -0.123 119.736 119.950 -0.152 0.000 2.449 272 F HA 0.407 8.418 4.527 5.806 0.000 0.329 272 F C -2.013 173.704 175.800 -0.138 0.000 1.245 272 F CA -3.643 53.989 58.000 -0.614 0.000 1.193 272 F CB -0.461 38.152 39.000 -0.644 0.000 1.425 272 F HN -0.202 nan 8.300 nan 0.000 0.544 273 P HA -0.167 nan 4.420 nan 0.000 0.215 273 P C 1.149 178.594 177.300 0.240 0.000 1.153 273 P CA 1.607 64.827 63.100 0.200 0.000 0.853 273 P CB 0.408 32.231 31.700 0.205 0.000 0.788 274 E N -0.695 119.672 120.200 0.277 0.000 2.204 274 E HA -0.064 7.770 4.350 5.806 0.000 0.194 274 E C 2.027 178.628 176.600 0.001 0.000 0.989 274 E CA 0.634 57.181 56.400 0.245 0.000 0.824 274 E CB -0.934 29.041 29.700 0.459 0.000 0.756 274 E HN 0.213 nan 8.360 nan 0.000 0.477 275 L N -0.576 120.556 121.223 -0.151 0.000 2.083 275 L HA -0.129 7.695 4.340 5.806 0.000 0.209 275 L C 1.781 178.455 176.870 -0.326 0.000 1.083 275 L CA 1.045 55.658 54.840 -0.378 0.000 0.752 275 L CB -0.269 41.562 42.059 -0.380 0.000 0.899 275 L HN 0.158 nan 8.230 nan 0.000 0.433 276 F N -0.126 119.790 119.950 -0.057 0.000 2.234 276 F HA -0.125 7.886 4.527 5.806 0.000 0.296 276 F C 2.310 178.089 175.800 -0.035 0.000 1.089 276 F CA 0.829 58.803 58.000 -0.043 0.000 1.343 276 F CB -0.313 38.672 39.000 -0.025 0.000 1.040 276 F HN 0.054 nan 8.300 nan 0.000 0.498 277 D N -0.102 120.395 120.400 0.163 0.000 2.144 277 D HA -0.161 7.962 4.640 5.806 0.000 0.199 277 D C 2.474 178.812 176.300 0.064 0.000 0.984 277 D CA 1.012 55.080 54.000 0.114 0.000 0.834 277 D CB -0.703 40.176 40.800 0.131 0.000 0.955 277 D HN 0.133 nan 8.370 nan 0.000 0.465 278 V N 0.772 120.704 119.914 0.029 0.000 2.867 278 V HA -0.236 7.368 4.120 5.806 0.000 0.260 278 V C 2.078 178.134 176.094 -0.064 0.000 1.099 278 V CA 1.397 63.700 62.300 0.004 0.000 1.122 278 V CB -0.229 31.598 31.823 0.006 0.000 0.708 278 V HN -0.008 nan 8.190 nan 0.000 0.490 279 R N 0.690 121.139 120.500 -0.084 0.000 2.159 279 R HA -0.112 7.712 4.340 5.806 0.000 0.237 279 R C 2.357 178.641 176.300 -0.026 0.000 1.131 279 R CA 1.810 57.859 56.100 -0.085 0.000 0.982 279 R CB -1.006 29.267 30.300 -0.046 0.000 0.868 279 R HN 0.786 nan 8.270 nan 0.000 0.453 280 T N -3.175 111.382 114.554 0.004 0.000 3.055 280 T HA -0.030 7.804 4.350 5.806 0.000 0.265 280 T C 1.518 176.229 174.700 0.018 0.000 1.111 280 T CA 1.095 63.205 62.100 0.017 0.000 1.118 280 T CB -0.047 68.839 68.868 0.030 0.000 0.909 280 T HN 0.246 nan 8.240 nan 0.000 0.501 281 S N 0.333 116.044 115.700 0.017 0.000 2.632 281 S HA 0.336 8.290 4.470 5.806 0.000 0.237 281 S C 0.508 175.124 174.600 0.027 0.000 1.037 281 S CA -0.140 58.077 58.200 0.028 0.000 1.009 281 S CB -0.349 62.876 63.200 0.042 0.000 0.974 281 S HN 0.538 nan 8.310 nan 0.000 0.544 282 V N 1.071 120.989 119.914 0.007 0.000 2.740 282 V HA 0.751 8.355 4.120 5.806 0.000 0.303 282 V C 0.886 176.998 176.094 0.030 0.000 1.054 282 V CA 0.038 62.349 62.300 0.017 0.000 1.106 282 V CB 0.225 32.025 31.823 -0.038 0.000 0.957 282 V HN 0.360 nan 8.190 nan 0.000 0.486 283 G N 1.922 110.751 108.800 0.049 0.000 2.971 283 G HA2 0.540 7.983 3.960 5.806 0.000 0.235 283 G HA3 0.540 7.983 3.960 5.806 0.000 0.235 283 G C -0.319 174.613 174.900 0.053 0.000 1.351 283 G CA -0.570 44.557 45.100 0.045 0.000 1.039 283 G HN 1.017 nan 8.290 nan 0.000 0.563 284 V N 0.073 120.014 119.914 0.046 0.000 2.963 284 V HA 0.261 7.865 4.120 5.806 0.000 0.306 284 V C 0.084 176.205 176.094 0.045 0.000 1.077 284 V CA -0.148 62.179 62.300 0.044 0.000 1.124 284 V CB 1.353 33.196 31.823 0.035 0.000 0.987 284 V HN 0.740 nan 8.190 nan 0.000 0.487 285 D N 4.308 124.730 120.400 0.037 0.000 2.339 285 D HA 0.345 8.468 4.640 5.806 0.000 0.245 285 D C -0.309 175.999 176.300 0.013 0.000 1.115 285 D CA 0.017 54.026 54.000 0.015 0.000 0.917 285 D CB 0.669 41.458 40.800 -0.018 0.000 1.192 285 D HN 0.868 nan 8.370 nan 0.000 0.428 286 N N 0.000 118.705 118.700 0.008 0.000 1.763 286 N HA 0.000 8.224 4.740 5.806 0.000 0.220 286 N CA 0.000 53.054 53.050 0.007 0.000 0.885 286 N CB 0.000 38.496 38.487 0.015 0.000 1.341 286 N HN 0.000 nan 8.380 nan 0.000 0.667