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 1jdt_1_C DATA FIRST_RESID 2 DATA SEQUENCE NPVHILAKKG EVAERVLVVG DPGRARLLST LLQNPKLTNE NRGFLVYTGK DATA SEQUENCE YNGETVSIAT HGIGGPSIAI VLEELAMLGA NVFIRYGTTG ALVPYINLGE DATA SEQUENCE YIIVTGASYN QGGLFYQYLR DNACVASTPD FELTNKLVTS FSKRNLKYYV DATA SEQUENCE GNVFSSDAFY AEDEEFVKKW SSRGNIAVEM ECATLFTLSK VKGWKSATVL DATA SEQUENCE VVSDNLAKXX XXXXXXXLEK SVMDGAKAVL DTLTS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.524 175.510 0.024 0.000 1.280 2 N CA 0.000 53.062 53.050 0.020 0.000 0.885 2 N CB 0.000 38.494 38.487 0.012 0.000 1.341 3 P HA 0.004 nan 4.420 nan 0.000 0.260 3 P C 0.958 178.273 177.300 0.025 0.000 1.172 3 P CA -0.018 63.108 63.100 0.043 0.000 0.760 3 P CB 0.446 32.163 31.700 0.029 0.000 0.773 4 V N -0.449 119.484 119.914 0.030 0.000 3.578 4 V HA 0.147 4.267 4.120 0.000 0.000 0.290 4 V C 0.663 176.596 176.094 -0.269 0.000 1.376 4 V CA 0.814 63.044 62.300 -0.117 0.000 1.083 4 V CB -0.823 30.889 31.823 -0.185 0.000 0.911 4 V HN 0.488 nan 8.190 nan 0.000 0.433 5 H N -0.058 118.996 119.070 -0.028 0.000 2.326 5 H HA 0.494 5.050 4.556 0.000 0.000 0.272 5 H C 0.617 175.936 175.328 -0.015 0.000 0.949 5 H CA 0.119 56.154 56.048 -0.020 0.000 1.175 5 H CB 0.424 30.116 29.762 -0.117 0.000 1.462 5 H HN 0.215 nan 8.280 nan 0.000 0.514 6 I N 3.333 123.949 120.570 0.076 0.000 2.269 6 I HA 0.071 4.241 4.170 0.000 0.000 0.293 6 I C -0.324 175.807 176.117 0.022 0.000 1.106 6 I CA 0.244 61.560 61.300 0.027 0.000 1.248 6 I CB -0.152 37.831 38.000 -0.027 0.000 1.444 6 I HN 0.266 nan 8.210 nan 0.000 0.497 7 L N 5.825 127.062 121.223 0.023 0.000 2.536 7 L HA 0.396 4.736 4.340 0.000 0.000 0.242 7 L C 0.813 177.682 176.870 -0.001 0.000 1.280 7 L CA -0.209 54.635 54.840 0.007 0.000 1.221 7 L CB -0.268 41.792 42.059 0.003 0.000 1.449 7 L HN 0.570 nan 8.230 nan 0.000 0.405 8 A N 1.340 124.159 122.820 -0.003 0.000 2.306 8 A HA 0.626 4.946 4.320 0.000 0.000 0.330 8 A C 0.059 177.639 177.584 -0.007 0.000 1.146 8 A CA -0.656 51.375 52.037 -0.009 0.000 0.827 8 A CB 1.110 20.103 19.000 -0.011 0.000 1.178 8 A HN 0.423 nan 8.150 nan 0.000 0.490 9 K N 0.759 121.154 120.400 -0.008 0.000 2.117 9 K HA 0.193 4.513 4.320 0.000 0.000 0.240 9 K C 0.155 176.752 176.600 -0.005 0.000 1.031 9 K CA -0.709 55.575 56.287 -0.006 0.000 0.909 9 K CB 0.422 32.918 32.500 -0.006 0.000 1.097 9 K HN 0.589 nan 8.250 nan 0.000 0.492 10 K N 1.166 121.564 120.400 -0.003 0.000 2.419 10 K HA -0.046 4.274 4.320 0.000 0.000 0.282 10 K C 0.361 176.959 176.600 -0.004 0.000 1.056 10 K CA 1.148 57.434 56.287 -0.002 0.000 1.035 10 K CB -0.146 32.354 32.500 0.000 0.000 0.921 10 K HN 0.838 nan 8.250 nan 0.000 0.472 11 G N 4.122 112.919 108.800 -0.005 0.000 2.157 11 G HA2 -0.231 3.729 3.960 0.000 0.000 0.239 11 G HA3 -0.231 3.729 3.960 0.000 0.000 0.239 11 G C 0.504 175.400 174.900 -0.008 0.000 0.982 11 G CA 0.415 45.511 45.100 -0.007 0.000 0.650 11 G HN 0.752 nan 8.290 nan 0.000 0.527 12 E N -0.759 119.436 120.200 -0.008 0.000 2.447 12 E HA 0.246 4.596 4.350 0.000 0.000 0.195 12 E C 0.485 177.079 176.600 -0.009 0.000 1.028 12 E CA 0.449 56.844 56.400 -0.008 0.000 0.876 12 E CB 0.806 30.499 29.700 -0.011 0.000 0.885 12 E HN 0.364 nan 8.360 nan 0.000 0.500 13 V N 1.851 121.757 119.914 -0.014 0.000 2.384 13 V HA 0.400 4.520 4.120 0.000 0.000 0.287 13 V C 0.278 176.351 176.094 -0.036 0.000 1.020 13 V CA -0.762 61.526 62.300 -0.020 0.000 0.850 13 V CB 1.229 33.038 31.823 -0.022 0.000 0.987 13 V HN 0.125 nan 8.190 nan 0.000 0.436 14 A N 3.533 126.329 122.820 -0.039 0.000 2.366 14 A HA 0.321 4.641 4.320 0.000 0.000 0.250 14 A C 1.119 178.640 177.584 -0.105 0.000 1.099 14 A CA -0.011 51.993 52.037 -0.055 0.000 0.794 14 A CB 0.195 19.170 19.000 -0.042 0.000 1.056 14 A HN 0.914 nan 8.150 nan 0.000 0.499 15 E N -0.316 119.818 120.200 -0.111 0.000 2.107 15 E HA -0.084 4.266 4.350 0.000 0.000 0.191 15 E C 0.004 176.456 176.600 -0.247 0.000 0.982 15 E CA 0.770 57.072 56.400 -0.162 0.000 0.809 15 E CB 0.072 29.706 29.700 -0.109 0.000 0.756 15 E HN 0.528 nan 8.360 nan 0.000 0.459 16 R N 0.426 120.818 120.500 -0.181 0.000 2.294 16 R HA 0.339 4.679 4.340 0.000 0.000 0.319 16 R C -1.034 175.165 176.300 -0.167 0.000 0.984 16 R CA -0.257 55.728 56.100 -0.193 0.000 0.861 16 R CB 1.818 32.051 30.300 -0.111 0.000 1.104 16 R HN -0.165 nan 8.270 nan 0.000 0.451 17 V N 4.167 123.959 119.914 -0.204 0.000 2.588 17 V HA 0.355 4.475 4.120 0.000 0.000 0.304 17 V C -0.616 175.497 176.094 0.033 0.000 1.042 17 V CA -0.917 61.340 62.300 -0.071 0.000 0.877 17 V CB 2.093 33.891 31.823 -0.042 0.000 0.996 17 V HN 0.625 nan 8.190 nan 0.000 0.425 18 L N 6.216 127.471 121.223 0.053 0.000 2.257 18 L HA 0.681 5.021 4.340 0.000 0.000 0.290 18 L C -0.325 176.633 176.870 0.147 0.000 1.044 18 L CA -0.518 54.373 54.840 0.084 0.000 0.810 18 L CB 1.288 43.365 42.059 0.030 0.000 1.193 18 L HN 0.694 nan 8.230 nan 0.000 0.425 19 V N 4.490 124.527 119.914 0.205 0.000 2.483 19 V HA 0.780 4.900 4.120 0.000 0.000 0.295 19 V C -0.288 175.948 176.094 0.237 0.000 1.035 19 V CA -0.471 61.974 62.300 0.242 0.000 0.896 19 V CB 1.447 33.454 31.823 0.305 0.000 0.986 19 V HN 0.555 nan 8.190 nan 0.000 0.447 20 V N 1.685 121.644 119.914 0.076 0.000 2.962 20 V HA 0.900 5.020 4.120 0.000 0.000 0.313 20 V C 0.892 176.635 176.094 -0.585 0.000 1.099 20 V CA 0.206 62.443 62.300 -0.105 0.000 0.971 20 V CB 1.428 33.234 31.823 -0.028 0.000 1.028 20 V HN 0.997 nan 8.190 nan 0.000 0.430 21 G N 0.844 109.246 108.800 -0.664 0.000 2.408 21 G HA2 -0.023 3.937 3.960 0.000 0.000 0.215 21 G HA3 -0.023 3.937 3.960 0.000 0.000 0.215 21 G C 0.331 175.051 174.900 -0.300 0.000 1.156 21 G CA 0.859 45.536 45.100 -0.705 0.000 0.793 21 G HN 0.851 nan 8.290 nan 0.000 0.535 22 D N 0.189 120.470 120.400 -0.197 0.000 2.295 22 D HA 0.313 4.953 4.640 0.000 0.000 0.248 22 D C -1.400 174.849 176.300 -0.084 0.000 1.154 22 D CA -2.453 51.472 54.000 -0.125 0.000 0.857 22 D CB 1.909 42.648 40.800 -0.102 0.000 1.117 22 D HN -0.065 nan 8.370 nan 0.000 0.468 23 P HA -0.048 nan 4.420 nan 0.000 0.216 23 P C 1.309 178.615 177.300 0.011 0.000 1.150 23 P CA 1.151 64.243 63.100 -0.014 0.000 0.837 23 P CB 0.202 31.877 31.700 -0.041 0.000 0.786 24 G N -0.296 108.491 108.800 -0.020 0.000 2.432 24 G HA2 -0.269 3.691 3.960 0.000 0.000 0.219 24 G HA3 -0.269 3.691 3.960 0.000 0.000 0.219 24 G C 1.754 176.637 174.900 -0.028 0.000 1.135 24 G CA 0.495 45.584 45.100 -0.019 0.000 0.767 24 G HN 0.233 nan 8.290 nan 0.000 0.550 25 R N 0.315 120.793 120.500 -0.036 0.000 2.119 25 R HA 0.161 4.501 4.340 0.000 0.000 0.222 25 R C 2.853 179.134 176.300 -0.033 0.000 1.088 25 R CA 1.136 57.214 56.100 -0.037 0.000 0.984 25 R CB -0.267 30.003 30.300 -0.050 0.000 0.884 25 R HN 0.271 nan 8.270 nan 0.000 0.447 26 A N 1.282 124.096 122.820 -0.010 0.000 1.877 26 A HA -0.200 4.120 4.320 0.000 0.000 0.216 26 A C 2.182 179.654 177.584 -0.186 0.000 1.186 26 A CA 1.416 53.456 52.037 0.005 0.000 0.620 26 A CB -0.590 18.499 19.000 0.148 0.000 0.822 26 A HN 0.350 nan 8.150 nan 0.000 0.443 27 R N -0.773 119.635 120.500 -0.153 0.000 2.082 27 R HA -0.167 4.173 4.340 0.000 0.000 0.234 27 R C 2.163 178.286 176.300 -0.294 0.000 1.136 27 R CA 1.882 57.776 56.100 -0.344 0.000 0.935 27 R CB -0.583 29.683 30.300 -0.057 0.000 0.842 27 R HN 0.449 nan 8.270 nan 0.000 0.430 28 L N 1.392 122.531 121.223 -0.141 0.000 2.021 28 L HA -0.205 4.135 4.340 0.000 0.000 0.215 28 L C 2.057 178.868 176.870 -0.099 0.000 1.074 28 L CA 1.795 56.579 54.840 -0.093 0.000 0.760 28 L CB -0.450 41.581 42.059 -0.046 0.000 0.889 28 L HN 0.283 nan 8.230 nan 0.000 0.433 29 L N -0.638 120.524 121.223 -0.102 0.000 2.156 29 L HA -0.130 4.210 4.340 0.000 0.000 0.208 29 L C 2.612 179.407 176.870 -0.126 0.000 1.095 29 L CA 1.146 55.942 54.840 -0.073 0.000 0.770 29 L CB -0.768 41.279 42.059 -0.021 0.000 0.914 29 L HN 0.539 nan 8.230 nan 0.000 0.439 30 S N -1.026 114.517 115.700 -0.262 0.000 2.440 30 S HA -0.182 4.288 4.470 0.000 0.000 0.238 30 S C 1.946 176.455 174.600 -0.151 0.000 1.010 30 S CA 1.419 59.445 58.200 -0.291 0.000 0.972 30 S CB -0.956 61.788 63.200 -0.760 0.000 0.774 30 S HN 0.596 nan 8.310 nan 0.000 0.501 31 T N 0.010 114.489 114.554 -0.126 0.000 3.072 31 T HA 0.193 4.543 4.350 0.000 0.000 0.266 31 T C 1.438 176.129 174.700 -0.014 0.000 1.127 31 T CA 0.512 62.577 62.100 -0.058 0.000 1.107 31 T CB -0.628 68.212 68.868 -0.047 0.000 0.910 31 T HN 0.462 nan 8.240 nan 0.000 0.513 32 L N 0.025 121.245 121.223 -0.004 0.000 2.591 32 L HA 0.406 4.746 4.340 0.000 0.000 0.228 32 L C 0.649 177.590 176.870 0.118 0.000 1.133 32 L CA -0.026 54.846 54.840 0.055 0.000 0.880 32 L CB -0.182 41.902 42.059 0.041 0.000 1.033 32 L HN 0.263 nan 8.230 nan 0.000 0.450 33 L N -0.439 120.827 121.223 0.072 0.000 2.375 33 L HA 0.314 4.654 4.340 0.000 0.000 0.268 33 L C -0.206 176.702 176.870 0.063 0.000 1.058 33 L CA -0.725 54.176 54.840 0.101 0.000 0.803 33 L CB 1.069 43.172 42.059 0.073 0.000 1.212 33 L HN -0.012 nan 8.230 nan 0.000 0.451 34 Q N 1.833 121.668 119.800 0.057 0.000 2.296 34 Q HA 0.229 4.569 4.340 0.000 0.000 0.257 34 Q C -0.565 175.456 176.000 0.034 0.000 0.942 34 Q CA -0.274 55.547 55.803 0.029 0.000 0.939 34 Q CB 0.566 29.308 28.738 0.008 0.000 1.198 34 Q HN 0.388 nan 8.270 nan 0.000 0.429 35 N N 1.810 120.528 118.700 0.031 0.000 2.696 35 N HA -0.118 4.622 4.740 0.000 0.000 0.256 35 N C -2.552 172.991 175.510 0.055 0.000 1.031 35 N CA 0.329 53.400 53.050 0.036 0.000 0.730 35 N CB -0.863 37.641 38.487 0.027 0.000 0.894 35 N HN 0.482 nan 8.380 nan 0.000 0.544 36 P HA 0.135 nan 4.420 nan 0.000 0.271 36 P C -0.221 177.168 177.300 0.149 0.000 1.216 36 P CA 0.326 63.497 63.100 0.119 0.000 0.771 36 P CB 0.913 32.678 31.700 0.109 0.000 0.864 37 K N 2.705 123.193 120.400 0.147 0.000 2.324 37 K HA 0.370 4.690 4.320 0.000 0.000 0.253 37 K C -0.462 176.159 176.600 0.035 0.000 0.932 37 K CA -1.206 55.136 56.287 0.090 0.000 0.799 37 K CB 1.830 34.355 32.500 0.041 0.000 1.154 37 K HN 0.362 nan 8.250 nan 0.000 0.425 38 L N 3.444 124.624 121.223 -0.072 0.000 2.363 38 L HA 0.131 4.471 4.340 0.000 0.000 0.286 38 L C 0.972 177.723 176.870 -0.199 0.000 1.106 38 L CA 0.511 55.148 54.840 -0.339 0.000 0.859 38 L CB 0.152 42.009 42.059 -0.336 0.000 1.223 38 L HN 0.789 nan 8.230 nan 0.000 0.446 39 T N 0.754 115.201 114.554 -0.179 0.000 3.129 39 T HA 0.231 4.581 4.350 0.000 0.000 0.251 39 T C 0.592 175.241 174.700 -0.085 0.000 1.117 39 T CA 0.191 62.234 62.100 -0.094 0.000 1.034 39 T CB -0.449 68.387 68.868 -0.052 0.000 0.968 39 T HN 0.570 nan 8.240 nan 0.000 0.526 40 N N 0.548 119.174 118.700 -0.123 0.000 2.710 40 N HA 0.226 4.966 4.740 0.000 0.000 0.257 40 N C -0.634 174.831 175.510 -0.075 0.000 1.140 40 N CA -0.586 52.424 53.050 -0.067 0.000 0.953 40 N CB 1.422 39.898 38.487 -0.018 0.000 1.664 40 N HN 0.284 nan 8.380 nan 0.000 0.497 41 E N 0.495 120.679 120.200 -0.027 0.000 2.744 41 E HA 0.147 4.497 4.350 0.000 0.000 0.210 41 E C -0.676 175.941 176.600 0.029 0.000 0.950 41 E CA -0.509 55.883 56.400 -0.014 0.000 1.282 41 E CB -0.124 29.551 29.700 -0.042 0.000 1.123 41 E HN 0.412 nan 8.360 nan 0.000 0.544 42 N N 2.223 120.959 118.700 0.060 0.000 2.458 42 N HA -0.003 4.737 4.740 0.000 0.000 0.258 42 N C 0.073 175.682 175.510 0.165 0.000 1.219 42 N CA 0.503 53.604 53.050 0.084 0.000 0.902 42 N CB 0.301 38.834 38.487 0.077 0.000 1.076 42 N HN 0.245 nan 8.380 nan 0.000 0.455 43 R N 2.013 122.581 120.500 0.112 0.000 3.946 43 R HA -0.235 4.105 4.340 0.000 0.000 0.329 43 R C 0.943 177.190 176.300 -0.089 0.000 1.209 43 R CA 0.860 57.024 56.100 0.107 0.000 0.909 43 R CB -1.987 28.520 30.300 0.344 0.000 1.355 43 R HN 1.012 nan 8.270 nan 0.000 0.539 44 G N -0.867 107.887 108.800 -0.077 0.000 2.199 44 G HA2 -0.343 3.617 3.960 0.000 0.000 0.254 44 G HA3 -0.343 3.617 3.960 0.000 0.000 0.254 44 G C 0.123 174.898 174.900 -0.208 0.000 0.982 44 G CA 0.263 45.255 45.100 -0.180 0.000 0.632 44 G HN 0.286 nan 8.290 nan 0.000 0.529 45 F N 2.028 121.980 119.950 0.003 0.000 2.494 45 F HA 0.494 5.021 4.527 -0.000 0.000 0.351 45 F C 1.270 177.062 175.800 -0.013 0.000 1.205 45 F CA -0.398 57.602 58.000 0.000 0.000 1.125 45 F CB 0.367 39.375 39.000 0.014 0.000 1.268 45 F HN -0.020 nan 8.300 nan 0.000 0.593 46 L N 4.136 125.429 121.223 0.116 0.000 2.380 46 L HA 0.446 4.786 4.340 0.000 0.000 0.273 46 L C -0.274 176.629 176.870 0.056 0.000 1.138 46 L CA -0.612 54.251 54.840 0.039 0.000 0.832 46 L CB 0.877 42.996 42.059 0.101 0.000 1.124 46 L HN 0.200 nan 8.230 nan 0.000 0.454 47 V N 3.380 123.233 119.914 -0.103 0.000 2.569 47 V HA 0.401 4.521 4.120 0.000 0.000 0.301 47 V C -0.944 175.035 176.094 -0.192 0.000 1.044 47 V CA -0.676 61.607 62.300 -0.029 0.000 0.874 47 V CB 1.643 33.464 31.823 -0.003 0.000 1.002 47 V HN 0.408 nan 8.190 nan 0.000 0.424 48 Y N 1.529 121.846 120.300 0.028 0.000 2.487 48 Y HA 0.787 5.337 4.550 0.000 0.000 0.337 48 Y C 0.564 176.474 175.900 0.016 0.000 1.076 48 Y CA -0.760 57.352 58.100 0.021 0.000 1.115 48 Y CB 2.505 40.977 38.460 0.021 0.000 1.235 48 Y HN 0.534 nan 8.280 nan 0.000 0.468 49 T N 1.123 115.775 114.554 0.162 0.000 2.971 49 T HA 0.728 5.078 4.350 0.000 0.000 0.304 49 T C -0.228 174.526 174.700 0.091 0.000 1.038 49 T CA -0.723 61.434 62.100 0.094 0.000 1.007 49 T CB 1.600 70.496 68.868 0.046 0.000 1.055 49 T HN 1.003 nan 8.240 nan 0.000 0.451 50 G N 1.917 110.762 108.800 0.075 0.000 2.664 50 G HA2 0.666 4.626 3.960 0.000 0.000 0.303 50 G HA3 0.666 4.626 3.960 0.000 0.000 0.303 50 G C -1.901 173.037 174.900 0.063 0.000 1.243 50 G CA -0.780 44.361 45.100 0.068 0.000 0.826 50 G HN 0.570 nan 8.290 nan 0.000 0.498 51 K N -0.741 119.698 120.400 0.066 0.000 2.318 51 K HA 0.597 4.917 4.320 0.000 0.000 0.249 51 K C -2.061 174.613 176.600 0.124 0.000 0.942 51 K CA -0.732 55.597 56.287 0.071 0.000 0.808 51 K CB 2.747 35.265 32.500 0.029 0.000 1.189 51 K HN 0.488 nan 8.250 nan 0.000 0.428 52 Y N 2.028 122.316 120.300 -0.020 0.000 2.396 52 Y HA 0.168 4.718 4.550 0.000 0.000 0.332 52 Y C -0.673 175.210 175.900 -0.030 0.000 1.034 52 Y CA -0.733 57.350 58.100 -0.027 0.000 1.057 52 Y CB 1.113 39.553 38.460 -0.034 0.000 1.220 52 Y HN 0.743 nan 8.280 nan 0.000 0.440 53 N N 3.918 122.326 118.700 -0.487 0.000 2.735 53 N HA -0.191 4.549 4.740 0.000 0.000 0.248 53 N C 0.860 176.298 175.510 -0.121 0.000 1.083 53 N CA 1.640 54.512 53.050 -0.297 0.000 0.703 53 N CB -1.246 37.120 38.487 -0.202 0.000 1.005 53 N HN 1.462 nan 8.380 nan 0.000 0.550 54 G N -0.985 107.757 108.800 -0.097 0.000 2.203 54 G HA2 -0.342 3.618 3.960 0.000 0.000 0.263 54 G HA3 -0.342 3.618 3.960 0.000 0.000 0.263 54 G C -0.122 174.768 174.900 -0.016 0.000 1.012 54 G CA 1.025 46.097 45.100 -0.046 0.000 0.749 54 G HN 0.614 nan 8.290 nan 0.000 0.512 55 E N 0.116 120.321 120.200 0.008 0.000 2.199 55 E HA 0.624 4.974 4.350 0.000 0.000 0.269 55 E C 0.318 176.942 176.600 0.041 0.000 0.899 55 E CA -0.354 56.061 56.400 0.025 0.000 0.772 55 E CB 0.942 30.664 29.700 0.038 0.000 1.155 55 E HN 0.079 nan 8.360 nan 0.000 0.408 56 T N 2.710 117.277 114.554 0.022 0.000 2.870 56 T HA 0.457 4.807 4.350 0.000 0.000 0.300 56 T C -0.271 174.438 174.700 0.015 0.000 0.989 56 T CA -0.186 61.926 62.100 0.020 0.000 1.139 56 T CB 0.186 69.058 68.868 0.006 0.000 0.920 56 T HN 0.390 nan 8.240 nan 0.000 0.537 57 V N 0.190 120.118 119.914 0.023 0.000 3.232 57 V HA 0.922 5.042 4.120 0.000 0.000 0.303 57 V C -0.751 175.353 176.094 0.017 0.000 1.311 57 V CA -0.970 61.333 62.300 0.005 0.000 1.061 57 V CB 2.317 34.142 31.823 0.003 0.000 1.085 57 V HN 0.744 nan 8.190 nan 0.000 0.447 58 S N 0.904 116.609 115.700 0.008 0.000 2.570 58 S HA 0.832 5.302 4.470 0.000 0.000 0.286 58 S C -0.870 173.764 174.600 0.057 0.000 1.099 58 S CA -0.551 57.674 58.200 0.042 0.000 0.913 58 S CB 1.611 64.826 63.200 0.025 0.000 1.085 58 S HN 0.761 nan 8.310 nan 0.000 0.480 59 I N 2.032 122.668 120.570 0.110 0.000 2.418 59 I HA 0.671 4.841 4.170 0.000 0.000 0.287 59 I C -0.171 176.047 176.117 0.170 0.000 1.008 59 I CA -0.515 60.857 61.300 0.121 0.000 1.104 59 I CB 1.547 39.608 38.000 0.101 0.000 1.264 59 I HN 0.694 nan 8.210 nan 0.000 0.438 60 A N 4.050 126.958 122.820 0.147 0.000 2.413 60 A HA 0.834 5.154 4.320 0.000 0.000 0.307 60 A C -0.419 177.246 177.584 0.134 0.000 1.087 60 A CA -0.542 51.583 52.037 0.147 0.000 0.750 60 A CB 1.541 20.616 19.000 0.125 0.000 1.296 60 A HN 0.556 nan 8.150 nan 0.000 0.423 61 T N 1.222 115.868 114.554 0.152 0.000 2.806 61 T HA 0.434 4.784 4.350 0.000 0.000 0.290 61 T C 0.507 175.361 174.700 0.256 0.000 0.966 61 T CA 0.239 62.411 62.100 0.120 0.000 1.060 61 T CB 0.429 69.378 68.868 0.134 0.000 0.927 61 T HN 0.830 nan 8.240 nan 0.000 0.485 62 H N 0.461 119.655 119.070 0.207 0.000 2.893 62 H HA 0.557 5.113 4.556 -0.000 0.000 0.270 62 H C 1.023 176.526 175.328 0.292 0.000 1.095 62 H CA -0.200 55.961 56.048 0.188 0.000 1.186 62 H CB -0.217 29.554 29.762 0.015 0.000 1.562 62 H HN 0.928 nan 8.280 nan 0.000 0.536 63 G N 0.752 109.691 108.800 0.232 0.000 2.645 63 G HA2 -0.265 3.695 3.960 0.000 0.000 0.239 63 G HA3 -0.265 3.695 3.960 0.000 0.000 0.239 63 G C -0.532 174.480 174.900 0.185 0.000 1.331 63 G CA -0.116 45.080 45.100 0.161 0.000 0.890 63 G HN 0.403 nan 8.290 nan 0.000 0.572 64 I N 1.828 122.461 120.570 0.106 0.000 2.404 64 I HA 0.612 4.782 4.170 0.000 0.000 0.293 64 I C 0.846 176.994 176.117 0.053 0.000 0.992 64 I CA 0.360 61.701 61.300 0.068 0.000 1.149 64 I CB 1.206 39.197 38.000 -0.014 0.000 1.315 64 I HN 2.137 nan 8.210 nan 0.000 0.446 65 G N 3.608 112.423 108.800 0.025 0.000 2.690 65 G HA2 -0.092 3.868 3.960 0.000 0.000 0.686 65 G HA3 -0.092 3.868 3.960 0.000 0.000 0.686 65 G C 0.567 175.432 174.900 -0.058 0.000 1.277 65 G CA -0.412 44.679 45.100 -0.015 0.000 0.799 65 G HN 0.977 nan 8.290 nan 0.000 0.613 66 G N 0.464 109.213 108.800 -0.086 0.000 2.491 66 G HA2 -0.007 3.953 3.960 0.000 0.000 0.218 66 G HA3 -0.007 3.953 3.960 0.000 0.000 0.218 66 G C 0.169 174.993 174.900 -0.127 0.000 1.180 66 G CA 2.158 47.171 45.100 -0.145 0.000 0.774 66 G HN 0.723 nan 8.290 nan 0.000 0.562 67 P HA -0.089 nan 4.420 nan 0.000 0.216 67 P C 2.261 179.525 177.300 -0.060 0.000 1.150 67 P CA 1.781 64.848 63.100 -0.055 0.000 0.837 67 P CB -0.050 31.637 31.700 -0.022 0.000 0.786 68 S N -1.160 114.523 115.700 -0.029 0.000 2.345 68 S HA -0.101 4.369 4.470 0.000 0.000 0.219 68 S C 1.854 176.412 174.600 -0.069 0.000 1.031 68 S CA 0.727 58.930 58.200 0.005 0.000 0.984 68 S CB -0.959 62.320 63.200 0.132 0.000 0.874 68 S HN -0.006 nan 8.310 nan 0.000 0.451 69 I N 1.142 121.656 120.570 -0.093 0.000 2.394 69 I HA -0.104 4.066 4.170 0.000 0.000 0.251 69 I C 2.313 178.294 176.117 -0.226 0.000 1.136 69 I CA 1.118 62.300 61.300 -0.197 0.000 1.425 69 I CB -0.424 37.340 38.000 -0.393 0.000 1.079 69 I HN 0.406 nan 8.210 nan 0.000 0.425 70 A N 1.147 123.860 122.820 -0.179 0.000 1.877 70 A HA -0.204 4.116 4.320 0.000 0.000 0.216 70 A C 2.223 179.741 177.584 -0.109 0.000 1.186 70 A CA 1.761 53.723 52.037 -0.125 0.000 0.620 70 A CB -0.873 18.104 19.000 -0.040 0.000 0.822 70 A HN 0.489 nan 8.150 nan 0.000 0.443 71 I N -0.376 120.097 120.570 -0.163 0.000 2.208 71 I HA -0.234 3.936 4.170 0.000 0.000 0.245 71 I C 2.368 178.302 176.117 -0.305 0.000 1.097 71 I CA 1.285 62.436 61.300 -0.249 0.000 1.363 71 I CB -0.299 37.439 38.000 -0.437 0.000 1.051 71 I HN 0.170 nan 8.210 nan 0.000 0.413 72 V N 0.955 120.651 119.914 -0.362 0.000 2.307 72 V HA -0.267 3.853 4.120 0.000 0.000 0.245 72 V C 2.362 178.281 176.094 -0.291 0.000 1.045 72 V CA 1.646 63.725 62.300 -0.367 0.000 1.024 72 V CB -0.489 31.130 31.823 -0.341 0.000 0.651 72 V HN 0.353 nan 8.190 nan 0.000 0.449 73 L N -0.454 120.554 121.223 -0.358 0.000 2.046 73 L HA -0.154 4.186 4.340 0.000 0.000 0.208 73 L C 2.754 179.370 176.870 -0.423 0.000 1.077 73 L CA 1.481 55.949 54.840 -0.620 0.000 0.747 73 L CB -0.672 40.938 42.059 -0.748 0.000 0.896 73 L HN 0.339 nan 8.230 nan 0.000 0.432 74 E N 0.237 120.375 120.200 -0.103 0.000 2.085 74 E HA -0.231 4.119 4.350 0.000 0.000 0.194 74 E C 2.031 178.648 176.600 0.028 0.000 0.994 74 E CA 1.359 57.821 56.400 0.103 0.000 0.801 74 E CB -0.088 29.690 29.700 0.130 0.000 0.743 74 E HN 0.613 nan 8.360 nan 0.000 0.453 75 E N 0.461 120.632 120.200 -0.049 0.000 2.112 75 E HA -0.049 4.301 4.350 0.000 0.000 0.190 75 E C 2.385 178.967 176.600 -0.031 0.000 0.979 75 E CA 0.284 56.667 56.400 -0.028 0.000 0.814 75 E CB -0.029 29.643 29.700 -0.047 0.000 0.762 75 E HN 0.214 nan 8.360 nan 0.000 0.460 76 L N 0.778 121.964 121.223 -0.062 0.000 2.083 76 L HA -0.143 4.197 4.340 0.000 0.000 0.209 76 L C 2.581 179.445 176.870 -0.010 0.000 1.083 76 L CA 0.938 55.771 54.840 -0.012 0.000 0.752 76 L CB -0.432 41.674 42.059 0.077 0.000 0.899 76 L HN 0.133 nan 8.230 nan 0.000 0.433 77 A N -0.343 122.454 122.820 -0.038 0.000 1.969 77 A HA -0.178 4.142 4.320 0.000 0.000 0.218 77 A C 2.245 179.867 177.584 0.063 0.000 1.169 77 A CA 1.339 53.364 52.037 -0.021 0.000 0.635 77 A CB -0.380 18.621 19.000 0.003 0.000 0.810 77 A HN 0.351 nan 8.150 nan 0.000 0.445 78 M N -0.721 118.918 119.600 0.065 0.000 2.296 78 M HA 0.029 4.509 4.480 0.000 0.000 0.265 78 M C 1.182 177.502 176.300 0.034 0.000 1.064 78 M CA 0.981 56.320 55.300 0.064 0.000 1.109 78 M CB -0.230 32.405 32.600 0.059 0.000 1.396 78 M HN 0.295 nan 8.290 nan 0.000 0.430 79 L N -0.806 120.425 121.223 0.013 0.000 2.611 79 L HA 0.237 4.577 4.340 0.000 0.000 0.229 79 L C 1.287 178.150 176.870 -0.012 0.000 1.137 79 L CA 0.220 55.060 54.840 0.001 0.000 0.901 79 L CB -0.130 41.926 42.059 -0.006 0.000 1.098 79 L HN 0.569 nan 8.230 nan 0.000 0.456 80 G N -0.527 108.265 108.800 -0.014 0.000 2.211 80 G HA2 -0.182 3.778 3.960 0.000 0.000 0.201 80 G HA3 -0.182 3.778 3.960 0.000 0.000 0.201 80 G C 0.353 175.200 174.900 -0.089 0.000 0.997 80 G CA -0.209 44.871 45.100 -0.032 0.000 0.652 80 G HN 0.398 nan 8.290 nan 0.000 0.500 81 A N 0.508 123.243 122.820 -0.142 0.000 2.371 81 A HA 0.659 4.979 4.320 0.000 0.000 0.257 81 A C 0.854 178.168 177.584 -0.451 0.000 1.089 81 A CA 0.958 52.792 52.037 -0.339 0.000 0.794 81 A CB 0.294 19.055 19.000 -0.399 0.000 1.029 81 A HN 1.287 nan 8.150 nan 0.000 0.488 82 N N -0.651 117.698 118.700 -0.585 0.000 1.986 82 N HA 0.136 4.876 4.740 0.000 0.000 0.227 82 N C -1.114 174.167 175.510 -0.382 0.000 1.387 82 N CA 0.100 52.929 53.050 -0.369 0.000 0.810 82 N CB 0.469 38.942 38.487 -0.022 0.000 1.140 82 N HN 0.253 nan 8.380 nan 0.000 0.504 83 V N 1.621 121.139 119.914 -0.660 0.000 2.443 83 V HA 0.559 4.679 4.120 0.000 0.000 0.293 83 V C -1.488 174.258 176.094 -0.581 0.000 1.021 83 V CA -0.549 61.522 62.300 -0.382 0.000 0.848 83 V CB 0.828 32.533 31.823 -0.197 0.000 0.998 83 V HN 0.067 nan 8.190 nan 0.000 0.424 84 F N 4.946 124.892 119.950 -0.008 0.000 2.529 84 F HA 0.677 5.204 4.527 0.000 0.000 0.320 84 F C -0.046 175.781 175.800 0.045 0.000 1.118 84 F CA -0.675 57.319 58.000 -0.009 0.000 0.915 84 F CB 1.902 40.878 39.000 -0.039 0.000 1.161 84 F HN 0.217 nan 8.300 nan 0.000 0.445 85 I N 3.373 124.076 120.570 0.221 0.000 2.439 85 I HA 0.366 4.536 4.170 0.000 0.000 0.283 85 I C -0.336 175.898 176.117 0.196 0.000 1.023 85 I CA -0.705 60.699 61.300 0.172 0.000 1.100 85 I CB 1.884 39.934 38.000 0.083 0.000 1.238 85 I HN 0.588 nan 8.210 nan 0.000 0.445 86 R N 5.442 126.068 120.500 0.209 0.000 2.390 86 R HA 0.268 4.608 4.340 0.000 0.000 0.291 86 R C -1.667 174.808 176.300 0.291 0.000 1.070 86 R CA -0.193 56.040 56.100 0.222 0.000 1.014 86 R CB 0.866 31.246 30.300 0.134 0.000 1.007 86 R HN 0.499 nan 8.270 nan 0.000 0.466 87 Y N 3.900 124.277 120.300 0.128 0.000 2.426 87 Y HA 0.514 5.064 4.550 0.000 0.000 0.325 87 Y C -0.573 175.394 175.900 0.112 0.000 0.989 87 Y CA -0.714 57.456 58.100 0.118 0.000 1.284 87 Y CB 1.218 39.739 38.460 0.102 0.000 1.104 87 Y HN 0.804 nan 8.280 nan 0.000 0.481 88 G N 1.970 110.794 108.800 0.040 0.000 3.222 88 G HA2 0.592 4.552 3.960 0.000 0.000 0.263 88 G HA3 0.592 4.552 3.960 0.000 0.000 0.263 88 G C -0.892 173.956 174.900 -0.087 0.000 1.312 88 G CA -0.569 44.501 45.100 -0.051 0.000 0.934 88 G HN 0.537 nan 8.290 nan 0.000 0.577 89 T N -3.053 111.473 114.554 -0.045 0.000 2.950 89 T HA 0.735 5.085 4.350 0.000 0.000 0.288 89 T C -0.394 174.313 174.700 0.012 0.000 1.035 89 T CA -0.525 61.558 62.100 -0.029 0.000 1.028 89 T CB 2.006 70.852 68.868 -0.037 0.000 1.109 89 T HN 0.897 nan 8.240 nan 0.000 0.514 90 T N -0.858 113.708 114.554 0.019 0.000 2.821 90 T HA 0.659 5.009 4.350 0.000 0.000 0.306 90 T C -0.811 173.903 174.700 0.022 0.000 1.313 90 T CA -0.404 61.714 62.100 0.030 0.000 1.012 90 T CB 1.343 70.232 68.868 0.036 0.000 1.298 90 T HN 1.182 nan 8.240 nan 0.000 0.502 91 G N 1.350 110.165 108.800 0.025 0.000 2.370 91 G HA2 0.653 4.613 3.960 0.000 0.000 0.317 91 G HA3 0.653 4.613 3.960 0.000 0.000 0.317 91 G C 0.043 174.948 174.900 0.008 0.000 1.162 91 G CA -0.153 44.953 45.100 0.011 0.000 0.922 91 G HN 0.991 nan 8.290 nan 0.000 0.454 92 A N 2.227 125.030 122.820 -0.029 0.000 2.445 92 A HA 0.468 4.788 4.320 0.000 0.000 0.242 92 A C 1.002 178.555 177.584 -0.052 0.000 1.075 92 A CA -0.247 51.745 52.037 -0.074 0.000 0.777 92 A CB 0.423 19.332 19.000 -0.151 0.000 1.013 92 A HN 0.739 nan 8.150 nan 0.000 0.493 93 L N 1.934 123.119 121.223 -0.064 0.000 2.693 93 L HA 0.150 4.490 4.340 0.000 0.000 0.235 93 L C -0.016 176.799 176.870 -0.091 0.000 1.127 93 L CA 0.076 54.901 54.840 -0.025 0.000 0.914 93 L CB 0.097 42.171 42.059 0.026 0.000 1.193 93 L HN 0.645 nan 8.230 nan 0.000 0.502 94 V N -3.995 115.787 119.914 -0.219 0.000 2.715 94 V HA 0.433 4.553 4.120 0.000 0.000 0.310 94 V C -1.808 174.072 176.094 -0.356 0.000 1.054 94 V CA -1.640 60.471 62.300 -0.315 0.000 0.928 94 V CB 1.424 32.892 31.823 -0.591 0.000 1.007 94 V HN -0.154 nan 8.190 nan 0.000 0.437 95 P HA -0.110 nan 4.420 nan 0.000 0.223 95 P C 1.004 178.247 177.300 -0.094 0.000 1.151 95 P CA 1.282 64.318 63.100 -0.107 0.000 0.787 95 P CB -0.081 31.615 31.700 -0.006 0.000 0.788 96 Y N -1.163 119.094 120.300 -0.071 0.000 2.471 96 Y HA 0.430 4.980 4.550 0.000 0.000 0.286 96 Y C 0.653 176.478 175.900 -0.124 0.000 1.188 96 Y CA -1.118 56.943 58.100 -0.066 0.000 1.286 96 Y CB -1.051 37.385 38.460 -0.041 0.000 1.072 96 Y HN -0.223 nan 8.280 nan 0.000 0.517 97 I N 2.715 123.049 120.570 -0.393 0.000 2.330 97 I HA 0.202 4.372 4.170 0.000 0.000 0.289 97 I C -0.699 175.351 176.117 -0.111 0.000 1.001 97 I CA -0.736 60.359 61.300 -0.343 0.000 1.193 97 I CB 0.833 38.471 38.000 -0.605 0.000 1.345 97 I HN 0.154 nan 8.210 nan 0.000 0.461 98 N N 6.998 125.710 118.700 0.020 0.000 2.524 98 N HA 0.406 5.146 4.740 0.000 0.000 0.283 98 N C -0.290 175.223 175.510 0.004 0.000 1.142 98 N CA -0.562 52.501 53.050 0.022 0.000 0.984 98 N CB 1.508 40.030 38.487 0.058 0.000 1.155 98 N HN 0.409 nan 8.380 nan 0.000 0.467 99 L N 0.352 121.568 121.223 -0.012 0.000 2.506 99 L HA 0.081 4.421 4.340 0.000 0.000 0.281 99 L C 1.680 178.526 176.870 -0.041 0.000 1.228 99 L CA 0.311 55.135 54.840 -0.026 0.000 0.850 99 L CB -0.195 41.852 42.059 -0.019 0.000 1.110 99 L HN 0.879 nan 8.230 nan 0.000 0.496 100 G N 0.950 109.701 108.800 -0.082 0.000 2.217 100 G HA2 -0.209 3.751 3.960 0.000 0.000 0.246 100 G HA3 -0.209 3.751 3.960 0.000 0.000 0.246 100 G C 0.256 174.968 174.900 -0.313 0.000 0.990 100 G CA -0.015 45.000 45.100 -0.142 0.000 0.627 100 G HN 0.672 nan 8.290 nan 0.000 0.522 101 E N -0.668 119.404 120.200 -0.214 0.000 2.322 101 E HA 0.591 4.941 4.350 0.000 0.000 0.257 101 E C -0.505 175.902 176.600 -0.322 0.000 1.155 101 E CA -0.537 55.726 56.400 -0.229 0.000 0.936 101 E CB 0.590 30.366 29.700 0.126 0.000 1.130 101 E HN 0.385 nan 8.360 nan 0.000 0.465 102 Y N -0.422 120.048 120.300 0.283 0.000 2.509 102 Y HA 0.508 5.058 4.550 0.000 0.000 0.341 102 Y C 0.019 176.067 175.900 0.247 0.000 1.038 102 Y CA -0.841 57.407 58.100 0.246 0.000 1.089 102 Y CB 1.201 39.805 38.460 0.240 0.000 1.241 102 Y HN 0.212 nan 8.280 nan 0.000 0.468 103 I N 3.500 124.260 120.570 0.316 0.000 2.439 103 I HA 0.346 4.516 4.170 0.000 0.000 0.285 103 I C -0.981 175.215 176.117 0.132 0.000 1.021 103 I CA -0.502 60.947 61.300 0.248 0.000 1.091 103 I CB 1.436 39.550 38.000 0.189 0.000 1.242 103 I HN 0.464 nan 8.210 nan 0.000 0.439 104 I N 6.894 127.516 120.570 0.086 0.000 2.312 104 I HA 0.212 4.382 4.170 0.000 0.000 0.291 104 I C -0.022 176.139 176.117 0.074 0.000 1.031 104 I CA -0.728 60.556 61.300 -0.026 0.000 1.293 104 I CB 1.322 39.218 38.000 -0.173 0.000 1.403 104 I HN 0.196 nan 8.210 nan 0.000 0.484 105 V N 5.723 125.705 119.914 0.113 0.000 2.508 105 V HA 0.047 4.167 4.120 0.000 0.000 0.281 105 V C 1.284 177.454 176.094 0.128 0.000 1.041 105 V CA 0.081 62.490 62.300 0.182 0.000 1.016 105 V CB 0.956 32.968 31.823 0.315 0.000 0.984 105 V HN 0.923 nan 8.190 nan 0.000 0.478 106 T N 0.239 114.866 114.554 0.122 0.000 3.023 106 T HA 0.513 4.863 4.350 0.000 0.000 0.253 106 T C 0.616 175.350 174.700 0.057 0.000 1.038 106 T CA 0.380 62.516 62.100 0.059 0.000 0.962 106 T CB 0.532 69.450 68.868 0.084 0.000 1.018 106 T HN 1.162 nan 8.240 nan 0.000 0.521 107 G N -0.064 108.840 108.800 0.174 0.000 2.368 107 G HA2 0.589 4.549 3.960 0.000 0.000 0.293 107 G HA3 0.589 4.549 3.960 0.000 0.000 0.293 107 G C -2.093 173.014 174.900 0.346 0.000 1.467 107 G CA -0.408 44.832 45.100 0.232 0.000 0.804 107 G HN 0.616 nan 8.290 nan 0.000 0.535 108 A N 0.254 123.291 122.820 0.361 0.000 2.381 108 A HA 0.852 5.172 4.320 0.000 0.000 0.299 108 A C 0.049 177.797 177.584 0.274 0.000 1.049 108 A CA -0.322 51.870 52.037 0.258 0.000 0.715 108 A CB 1.508 20.599 19.000 0.151 0.000 1.222 108 A HN 1.222 nan 8.150 nan 0.000 0.428 109 S N 0.909 116.740 115.700 0.219 0.000 2.632 109 S HA 0.799 5.269 4.470 0.000 0.000 0.271 109 S C -0.668 174.086 174.600 0.255 0.000 1.260 109 S CA -0.083 58.253 58.200 0.226 0.000 1.010 109 S CB 0.592 63.940 63.200 0.247 0.000 0.965 109 S HN 1.059 nan 8.310 nan 0.000 0.534 110 Y N -1.221 119.110 120.300 0.051 0.000 2.677 110 Y HA 0.525 5.075 4.550 -0.000 0.000 0.334 110 Y C -1.281 174.676 175.900 0.094 0.000 1.196 110 Y CA -1.401 56.686 58.100 -0.020 0.000 1.059 110 Y CB 0.445 38.740 38.460 -0.276 0.000 1.315 110 Y HN 0.389 nan 8.280 nan 0.000 0.455 111 N N 2.259 121.107 118.700 0.247 0.000 2.479 111 N HA 0.232 4.972 4.740 0.000 0.000 0.285 111 N C -0.767 174.836 175.510 0.154 0.000 1.075 111 N CA -0.522 52.636 53.050 0.181 0.000 0.967 111 N CB 1.485 40.145 38.487 0.289 0.000 1.137 111 N HN 0.732 nan 8.380 nan 0.000 0.472 112 Q N 0.392 120.223 119.800 0.051 0.000 2.584 112 Q HA 0.425 4.765 4.340 0.000 0.000 0.235 112 Q C 0.814 176.946 176.000 0.221 0.000 1.079 112 Q CA -0.024 55.856 55.803 0.128 0.000 0.977 112 Q CB 0.349 29.127 28.738 0.067 0.000 1.293 112 Q HN 0.814 nan 8.270 nan 0.000 0.553 113 G N -1.382 107.588 108.800 0.284 0.000 2.362 113 G HA2 0.141 4.101 3.960 0.000 0.000 0.517 113 G HA3 0.141 4.101 3.960 0.000 0.000 0.517 113 G C 0.342 175.447 174.900 0.342 0.000 1.256 113 G CA -0.279 44.968 45.100 0.244 0.000 1.027 113 G HN 1.051 nan 8.290 nan 0.000 0.491 114 G N -0.296 108.641 108.800 0.229 0.000 2.738 114 G HA2 -0.275 3.685 3.960 0.000 0.000 0.391 114 G HA3 -0.275 3.685 3.960 0.000 0.000 0.391 114 G C 1.804 176.824 174.900 0.200 0.000 1.049 114 G CA 2.591 47.809 45.100 0.197 0.000 0.855 114 G HN 2.014 nan 8.290 nan 0.000 0.757 115 L N -0.446 120.835 121.223 0.097 0.000 2.013 115 L HA -0.072 4.268 4.340 0.000 0.000 0.212 115 L C 2.929 179.799 176.870 0.001 0.000 1.073 115 L CA 2.778 57.596 54.840 -0.036 0.000 0.753 115 L CB -0.369 41.547 42.059 -0.237 0.000 0.890 115 L HN 0.456 nan 8.230 nan 0.000 0.432 116 F N -1.539 118.511 119.950 0.166 0.000 2.171 116 F HA -0.242 4.285 4.527 -0.000 0.000 0.300 116 F C 2.343 178.270 175.800 0.212 0.000 1.090 116 F CA 1.697 59.796 58.000 0.164 0.000 1.293 116 F CB -0.893 38.193 39.000 0.143 0.000 1.013 116 F HN 0.149 nan 8.300 nan 0.000 0.486 117 Y N 1.055 121.518 120.300 0.271 0.000 2.200 117 Y HA -0.197 4.353 4.550 0.000 0.000 0.290 117 Y C 2.354 178.313 175.900 0.098 0.000 1.137 117 Y CA 1.536 59.738 58.100 0.170 0.000 1.163 117 Y CB -0.620 37.922 38.460 0.135 0.000 0.988 117 Y HN 0.082 nan 8.280 nan 0.000 0.518 118 Q N -1.471 118.353 119.800 0.040 0.000 2.119 118 Q HA -0.208 4.132 4.340 0.000 0.000 0.201 118 Q C 1.779 177.661 176.000 -0.196 0.000 0.972 118 Q CA 1.818 57.528 55.803 -0.155 0.000 0.847 118 Q CB -0.236 28.412 28.738 -0.150 0.000 0.903 118 Q HN 0.559 nan 8.270 nan 0.000 0.433 119 Y N -0.194 120.052 120.300 -0.091 0.000 2.269 119 Y HA -0.036 4.514 4.550 0.000 0.000 0.294 119 Y C 1.862 177.717 175.900 -0.076 0.000 1.120 119 Y CA 0.751 58.795 58.100 -0.094 0.000 1.159 119 Y CB 0.152 38.544 38.460 -0.112 0.000 1.024 119 Y HN 0.011 nan 8.280 nan 0.000 0.532 120 L N -0.772 120.536 121.223 0.141 0.000 2.418 120 L HA -0.030 4.310 4.340 0.000 0.000 0.218 120 L C 0.827 177.694 176.870 -0.005 0.000 1.125 120 L CA 0.757 55.650 54.840 0.088 0.000 0.835 120 L CB -0.168 41.988 42.059 0.162 0.000 0.953 120 L HN 0.205 nan 8.230 nan 0.000 0.454 121 R N -0.300 120.115 120.500 -0.143 0.000 3.922 121 R HA -0.172 4.168 4.340 0.000 0.000 0.447 121 R C -0.345 175.830 176.300 -0.209 0.000 1.035 121 R CA 1.145 57.077 56.100 -0.280 0.000 1.289 121 R CB -2.015 28.201 30.300 -0.140 0.000 1.906 121 R HN 0.643 nan 8.270 nan 0.000 0.540 122 D N -1.761 118.637 120.400 -0.004 0.000 2.779 122 D HA 0.084 4.724 4.640 0.000 0.000 0.331 122 D C -0.726 175.769 176.300 0.326 0.000 1.331 122 D CA -0.839 53.295 54.000 0.223 0.000 0.866 122 D CB -0.042 40.838 40.800 0.133 0.000 1.409 122 D HN -0.123 nan 8.370 nan 0.000 0.486 123 N N -0.531 118.330 118.700 0.269 0.000 2.279 123 N HA 0.338 5.078 4.740 0.000 0.000 0.226 123 N C 0.013 175.609 175.510 0.144 0.000 1.126 123 N CA -0.114 53.066 53.050 0.217 0.000 0.846 123 N CB 0.689 39.264 38.487 0.147 0.000 1.050 123 N HN 0.529 nan 8.380 nan 0.000 0.502 124 A N 0.247 123.147 122.820 0.134 0.000 2.483 124 A HA 0.088 4.408 4.320 0.000 0.000 0.238 124 A C 0.465 178.113 177.584 0.107 0.000 1.070 124 A CA 0.022 52.117 52.037 0.097 0.000 0.770 124 A CB 0.266 19.318 19.000 0.087 0.000 1.008 124 A HN 0.409 nan 8.150 nan 0.000 0.497 125 C N 3.387 122.725 119.300 0.064 0.000 2.145 125 C HA 0.376 4.836 4.460 0.000 0.000 0.374 125 C C 0.556 175.611 174.990 0.109 0.000 1.035 125 C CA -0.651 58.401 59.018 0.056 0.000 1.431 125 C CB -1.864 25.851 27.740 -0.041 0.000 1.789 125 C HN 0.549 nan 8.230 nan 0.000 0.483 126 V N 3.889 123.910 119.914 0.178 0.000 2.555 126 V HA 0.270 4.390 4.120 0.000 0.000 0.286 126 V C 1.022 177.220 176.094 0.172 0.000 1.044 126 V CA -0.166 62.223 62.300 0.148 0.000 1.026 126 V CB 0.721 32.628 31.823 0.140 0.000 0.981 126 V HN 0.912 nan 8.190 nan 0.000 0.480 127 A N 4.245 127.137 122.820 0.120 0.000 2.553 127 A HA 0.200 4.520 4.320 0.000 0.000 0.258 127 A C 0.780 178.454 177.584 0.150 0.000 1.069 127 A CA 0.458 52.569 52.037 0.123 0.000 0.767 127 A CB -0.024 19.020 19.000 0.073 0.000 0.997 127 A HN 0.851 nan 8.150 nan 0.000 0.512 128 S N 2.837 118.666 115.700 0.215 0.000 2.835 128 S HA 0.512 4.982 4.470 0.000 0.000 0.286 128 S C 0.228 174.994 174.600 0.277 0.000 1.194 128 S CA 0.067 58.425 58.200 0.263 0.000 1.031 128 S CB -0.633 62.740 63.200 0.289 0.000 1.216 128 S HN 1.098 nan 8.310 nan 0.000 0.502 129 T N 2.631 117.240 114.554 0.091 0.000 2.906 129 T HA 0.722 5.072 4.350 0.000 0.000 0.295 129 T C -3.141 171.222 174.700 -0.561 0.000 1.061 129 T CA -1.998 59.982 62.100 -0.200 0.000 1.000 129 T CB 1.938 70.759 68.868 -0.079 0.000 1.103 129 T HN 0.310 nan 8.240 nan 0.000 0.486 130 P HA 0.309 nan 4.420 nan 0.000 0.279 130 P C -0.757 176.389 177.300 -0.257 0.000 1.276 130 P CA -0.340 62.274 63.100 -0.809 0.000 0.801 130 P CB 0.530 31.690 31.700 -0.901 0.000 1.127 131 D N -0.551 119.784 120.400 -0.108 0.000 2.450 131 D HA -0.040 4.600 4.640 0.000 0.000 0.247 131 D C 0.979 177.290 176.300 0.018 0.000 1.162 131 D CA -0.116 53.885 54.000 0.001 0.000 0.879 131 D CB -0.073 40.747 40.800 0.033 0.000 1.163 131 D HN 0.173 nan 8.370 nan 0.000 0.472 132 F N 3.483 123.396 119.950 -0.062 0.000 2.046 132 F HA -0.167 4.360 4.527 -0.000 0.000 0.297 132 F C 1.812 177.591 175.800 -0.035 0.000 1.123 132 F CA 1.746 59.717 58.000 -0.050 0.000 1.199 132 F CB -0.143 38.837 39.000 -0.034 0.000 0.972 132 F HN 0.570 nan 8.300 nan 0.000 0.474 133 E N -0.060 120.108 120.200 -0.053 0.000 2.038 133 E HA -0.264 4.086 4.350 0.000 0.000 0.195 133 E C 2.126 178.630 176.600 -0.160 0.000 1.000 133 E CA 1.520 57.836 56.400 -0.140 0.000 0.803 133 E CB -0.621 29.084 29.700 0.009 0.000 0.750 133 E HN 0.353 nan 8.360 nan 0.000 0.448 134 L N 1.106 122.277 121.223 -0.087 0.000 2.079 134 L HA -0.186 4.154 4.340 0.000 0.000 0.210 134 L C 2.236 179.039 176.870 -0.111 0.000 1.081 134 L CA 1.889 56.685 54.840 -0.073 0.000 0.752 134 L CB -0.643 41.401 42.059 -0.025 0.000 0.896 134 L HN 0.083 nan 8.230 nan 0.000 0.433 135 T N -0.462 114.000 114.554 -0.154 0.000 2.821 135 T HA -0.116 4.234 4.350 0.000 0.000 0.267 135 T C 1.716 176.285 174.700 -0.217 0.000 1.046 135 T CA 1.365 63.363 62.100 -0.171 0.000 1.139 135 T CB -0.293 68.470 68.868 -0.174 0.000 0.871 135 T HN 0.352 nan 8.240 nan 0.000 0.454 136 N N 1.086 119.600 118.700 -0.309 0.000 2.244 136 N HA -0.010 4.730 4.740 0.000 0.000 0.183 136 N C 1.816 177.220 175.510 -0.178 0.000 1.016 136 N CA 0.869 53.748 53.050 -0.284 0.000 0.866 136 N CB -0.074 38.175 38.487 -0.396 0.000 0.980 136 N HN 0.468 nan 8.380 nan 0.000 0.430 137 K N 0.676 120.987 120.400 -0.148 0.000 2.057 137 K HA 0.010 4.330 4.320 0.000 0.000 0.206 137 K C 2.117 178.670 176.600 -0.079 0.000 1.050 137 K CA 0.551 56.781 56.287 -0.095 0.000 0.935 137 K CB -0.129 32.327 32.500 -0.073 0.000 0.715 137 K HN 0.101 nan 8.250 nan 0.000 0.439 138 L N 0.811 121.981 121.223 -0.089 0.000 2.012 138 L HA -0.231 4.109 4.340 0.000 0.000 0.210 138 L C 2.353 179.161 176.870 -0.102 0.000 1.073 138 L CA 1.098 55.906 54.840 -0.053 0.000 0.748 138 L CB -0.426 41.562 42.059 -0.120 0.000 0.891 138 L HN 0.022 nan 8.230 nan 0.000 0.431 139 V N -0.558 119.220 119.914 -0.227 0.000 2.332 139 V HA -0.339 3.781 4.120 0.000 0.000 0.248 139 V C 2.518 178.492 176.094 -0.201 0.000 1.055 139 V CA 2.449 64.540 62.300 -0.348 0.000 1.038 139 V CB -0.737 30.959 31.823 -0.212 0.000 0.651 139 V HN 0.513 nan 8.190 nan 0.000 0.450 140 T N -0.544 113.951 114.554 -0.099 0.000 2.737 140 T HA -0.168 4.182 4.350 0.000 0.000 0.265 140 T C 2.141 176.822 174.700 -0.032 0.000 1.038 140 T CA 1.808 63.881 62.100 -0.045 0.000 1.144 140 T CB -0.267 68.576 68.868 -0.043 0.000 0.866 140 T HN 0.497 nan 8.240 nan 0.000 0.434 141 S N 0.924 116.604 115.700 -0.033 0.000 2.370 141 S HA -0.051 4.419 4.470 0.000 0.000 0.226 141 S C 1.698 176.225 174.600 -0.121 0.000 1.033 141 S CA 1.097 59.257 58.200 -0.068 0.000 1.011 141 S CB -0.490 62.663 63.200 -0.080 0.000 0.852 141 S HN 0.378 nan 8.310 nan 0.000 0.457 142 F N 2.317 122.121 119.950 -0.244 0.000 2.146 142 F HA -0.112 4.415 4.527 0.000 0.000 0.298 142 F C 2.894 178.664 175.800 -0.051 0.000 1.096 142 F CA 1.275 59.133 58.000 -0.237 0.000 1.275 142 F CB -0.834 37.891 39.000 -0.459 0.000 1.008 142 F HN 0.227 nan 8.300 nan 0.000 0.480 143 S N -0.174 115.626 115.700 0.168 0.000 2.402 143 S HA -0.173 4.297 4.470 0.000 0.000 0.229 143 S C 1.887 176.551 174.600 0.107 0.000 1.021 143 S CA 0.898 59.251 58.200 0.254 0.000 0.974 143 S CB -0.541 62.812 63.200 0.255 0.000 0.800 143 S HN 0.363 nan 8.310 nan 0.000 0.484 144 K N 0.965 121.387 120.400 0.037 0.000 2.097 144 K HA 0.067 4.387 4.320 0.000 0.000 0.206 144 K C 1.943 178.535 176.600 -0.014 0.000 1.049 144 K CA 0.786 57.075 56.287 0.003 0.000 0.933 144 K CB -0.139 32.347 32.500 -0.022 0.000 0.717 144 K HN 0.286 nan 8.250 nan 0.000 0.442 145 R N 1.191 121.662 120.500 -0.048 0.000 2.319 145 R HA 0.060 4.400 4.340 0.000 0.000 0.204 145 R C -0.111 176.185 176.300 -0.008 0.000 0.954 145 R CA 0.019 56.077 56.100 -0.071 0.000 1.066 145 R CB -0.392 29.791 30.300 -0.195 0.000 0.991 145 R HN 0.274 nan 8.270 nan 0.000 0.486 146 N N 1.172 119.898 118.700 0.043 0.000 2.725 146 N HA -0.195 4.545 4.740 0.000 0.000 0.251 146 N C -0.784 174.795 175.510 0.115 0.000 1.031 146 N CA 0.857 53.953 53.050 0.076 0.000 0.720 146 N CB -1.070 37.445 38.487 0.048 0.000 0.930 146 N HN 0.267 nan 8.380 nan 0.000 0.543 147 L N -0.040 121.296 121.223 0.188 0.000 2.334 147 L HA 0.371 4.711 4.340 0.000 0.000 0.275 147 L C 0.818 177.921 176.870 0.388 0.000 1.036 147 L CA -0.921 54.100 54.840 0.302 0.000 0.807 147 L CB 1.359 43.576 42.059 0.264 0.000 1.231 147 L HN -0.107 nan 8.230 nan 0.000 0.438 148 K N 2.846 123.459 120.400 0.355 0.000 2.292 148 K HA 0.266 4.586 4.320 0.000 0.000 0.290 148 K C -1.194 175.558 176.600 0.252 0.000 1.083 148 K CA -0.038 56.337 56.287 0.146 0.000 0.918 148 K CB -0.054 32.495 32.500 0.080 0.000 1.089 148 K HN 0.365 nan 8.250 nan 0.000 0.473 149 Y N 1.559 121.878 120.300 0.032 0.000 2.602 149 Y HA 0.644 5.194 4.550 -0.000 0.000 0.342 149 Y C -1.341 174.424 175.900 -0.225 0.000 1.029 149 Y CA -1.449 56.679 58.100 0.047 0.000 1.080 149 Y CB 0.961 39.452 38.460 0.052 0.000 1.284 149 Y HN 0.315 nan 8.280 nan 0.000 0.485 150 Y N 0.345 120.794 120.300 0.249 0.000 2.499 150 Y HA 0.670 5.220 4.550 0.000 0.000 0.347 150 Y C -0.895 175.150 175.900 0.242 0.000 0.987 150 Y CA -1.456 56.748 58.100 0.174 0.000 1.044 150 Y CB 2.442 40.998 38.460 0.161 0.000 1.245 150 Y HN 0.539 nan 8.280 nan 0.000 0.461 151 V N 2.058 122.182 119.914 0.351 0.000 2.417 151 V HA 0.953 5.073 4.120 0.000 0.000 0.291 151 V C 0.086 176.307 176.094 0.211 0.000 1.024 151 V CA -0.316 62.134 62.300 0.250 0.000 0.861 151 V CB 0.926 32.876 31.823 0.211 0.000 0.985 151 V HN 0.974 nan 8.190 nan 0.000 0.436 152 G N 3.438 112.344 108.800 0.176 0.000 2.441 152 G HA2 0.338 4.298 3.960 0.000 0.000 0.294 152 G HA3 0.338 4.298 3.960 0.000 0.000 0.294 152 G C -1.659 173.329 174.900 0.146 0.000 1.393 152 G CA -0.851 44.342 45.100 0.155 0.000 0.796 152 G HN 0.454 nan 8.290 nan 0.000 0.494 153 N N -0.766 118.018 118.700 0.140 0.000 2.463 153 N HA 0.650 5.390 4.740 0.000 0.000 0.270 153 N C 0.196 175.792 175.510 0.142 0.000 1.205 153 N CA -0.092 53.050 53.050 0.152 0.000 0.974 153 N CB 1.822 40.398 38.487 0.149 0.000 1.197 153 N HN 1.021 nan 8.380 nan 0.000 0.504 154 V N -1.987 118.014 119.914 0.145 0.000 3.040 154 V HA 0.647 4.767 4.120 0.000 0.000 0.312 154 V C -0.972 175.179 176.094 0.095 0.000 1.115 154 V CA -1.089 61.275 62.300 0.107 0.000 0.998 154 V CB 1.825 33.689 31.823 0.068 0.000 1.042 154 V HN 0.453 nan 8.190 nan 0.000 0.433 155 F N 2.069 121.934 119.950 -0.141 0.000 2.415 155 F HA 0.752 5.279 4.527 -0.000 0.000 0.348 155 F C 0.344 176.001 175.800 -0.239 0.000 1.119 155 F CA -0.459 57.334 58.000 -0.346 0.000 1.069 155 F CB 1.603 40.110 39.000 -0.822 0.000 1.124 155 F HN 0.589 nan 8.300 nan 0.000 0.472 156 S N 4.778 119.945 115.700 -0.888 0.000 2.415 156 S HA 0.233 4.703 4.470 0.000 0.000 0.313 156 S C -0.032 173.871 174.600 -1.162 0.000 1.067 156 S CA -0.482 57.275 58.200 -0.739 0.000 1.099 156 S CB 0.425 63.414 63.200 -0.351 0.000 0.991 156 S HN 0.747 nan 8.310 nan 0.000 0.491 157 S N 1.763 116.837 115.700 -1.044 0.000 2.603 157 S HA 0.211 4.681 4.470 0.000 0.000 0.268 157 S C 0.386 174.867 174.600 -0.200 0.000 1.317 157 S CA -0.466 57.359 58.200 -0.624 0.000 1.012 157 S CB 0.552 63.669 63.200 -0.139 0.000 0.926 157 S HN 0.619 nan 8.310 nan 0.000 0.539 158 D N 1.308 121.697 120.400 -0.019 0.000 2.417 158 D HA 0.264 4.904 4.640 0.000 0.000 0.207 158 D C -0.103 176.246 176.300 0.082 0.000 1.075 158 D CA 0.302 54.329 54.000 0.045 0.000 0.851 158 D CB 0.661 41.520 40.800 0.099 0.000 0.976 158 D HN 0.519 nan 8.370 nan 0.000 0.505 159 A N 0.593 123.473 122.820 0.100 0.000 2.646 159 A HA 0.274 4.595 4.320 0.000 0.000 0.312 159 A C 0.255 177.880 177.584 0.068 0.000 1.245 159 A CA -0.643 51.463 52.037 0.116 0.000 0.755 159 A CB -0.078 18.998 19.000 0.127 0.000 1.132 159 A HN -0.006 nan 8.150 nan 0.000 0.458 160 F N 1.805 121.693 119.950 -0.103 0.000 2.120 160 F HA -0.230 4.297 4.527 -0.000 0.000 0.300 160 F C 1.091 176.639 175.800 -0.420 0.000 1.095 160 F CA 2.294 60.120 58.000 -0.289 0.000 1.249 160 F CB -0.027 38.751 39.000 -0.370 0.000 0.995 160 F HN 0.677 nan 8.300 nan 0.000 0.480 161 Y N -0.810 119.571 120.300 0.134 0.000 2.495 161 Y HA 0.336 4.886 4.550 0.000 0.000 0.293 161 Y C 1.620 177.500 175.900 -0.034 0.000 1.186 161 Y CA 0.058 58.177 58.100 0.032 0.000 1.266 161 Y CB -0.272 38.259 38.460 0.119 0.000 1.101 161 Y HN 0.150 nan 8.280 nan 0.000 0.517 162 A N -0.457 122.372 122.820 0.015 0.000 1.993 162 A HA 0.046 4.366 4.320 0.000 0.000 0.207 162 A C 0.948 178.477 177.584 -0.091 0.000 1.224 162 A CA -0.196 51.853 52.037 0.021 0.000 0.749 162 A CB -0.133 18.914 19.000 0.078 0.000 0.884 162 A HN 0.311 nan 8.150 nan 0.000 0.467 163 E N 2.764 122.775 120.200 -0.315 0.000 2.863 163 E HA -0.114 4.236 4.350 0.000 0.000 0.227 163 E C -0.097 176.222 176.600 -0.467 0.000 1.166 163 E CA 0.314 56.227 56.400 -0.811 0.000 0.925 163 E CB -0.392 28.479 29.700 -1.382 0.000 1.064 163 E HN 0.724 nan 8.360 nan 0.000 0.477 164 D N 1.929 122.265 120.400 -0.106 0.000 2.249 164 D HA -0.072 4.568 4.640 0.000 0.000 0.269 164 D C 0.750 177.099 176.300 0.081 0.000 1.220 164 D CA -0.084 53.921 54.000 0.009 0.000 1.016 164 D CB 0.482 41.319 40.800 0.062 0.000 1.133 164 D HN 0.253 nan 8.370 nan 0.000 0.533 165 E N -0.215 120.029 120.200 0.074 0.000 2.005 165 E HA -0.175 4.175 4.350 0.000 0.000 0.191 165 E C 1.865 178.521 176.600 0.095 0.000 0.987 165 E CA 1.002 57.444 56.400 0.070 0.000 0.814 165 E CB -0.207 29.514 29.700 0.036 0.000 0.772 165 E HN 0.468 nan 8.360 nan 0.000 0.453 166 E N 0.568 120.806 120.200 0.063 0.000 2.333 166 E HA -0.213 4.137 4.350 0.000 0.000 0.200 166 E C 1.374 177.981 176.600 0.013 0.000 1.010 166 E CA 0.507 56.914 56.400 0.012 0.000 0.841 166 E CB -0.310 29.376 29.700 -0.022 0.000 0.757 166 E HN 0.226 nan 8.360 nan 0.000 0.508 167 F N -0.089 119.838 119.950 -0.038 0.000 2.015 167 F HA -0.341 4.186 4.527 0.000 0.000 0.297 167 F C 2.085 177.905 175.800 0.034 0.000 1.141 167 F CA 2.108 60.119 58.000 0.019 0.000 1.192 167 F CB -0.788 38.263 39.000 0.085 0.000 0.957 167 F HN -0.050 nan 8.300 nan 0.000 0.491 168 V N 0.318 120.349 119.914 0.194 0.000 2.282 168 V HA -0.373 3.747 4.120 0.000 0.000 0.249 168 V C 2.360 178.413 176.094 -0.067 0.000 1.057 168 V CA 2.439 64.782 62.300 0.072 0.000 1.032 168 V CB -0.935 30.957 31.823 0.116 0.000 0.645 168 V HN 0.305 nan 8.190 nan 0.000 0.447 169 K N 0.790 121.140 120.400 -0.082 0.000 2.057 169 K HA -0.167 4.153 4.320 0.000 0.000 0.206 169 K C 2.171 178.639 176.600 -0.220 0.000 1.050 169 K CA 1.687 57.904 56.287 -0.117 0.000 0.935 169 K CB -0.443 32.001 32.500 -0.093 0.000 0.715 169 K HN 0.405 nan 8.250 nan 0.000 0.439 170 K N -0.701 119.483 120.400 -0.360 0.000 1.991 170 K HA -0.174 4.146 4.320 0.000 0.000 0.212 170 K C 2.023 178.205 176.600 -0.696 0.000 1.049 170 K CA 2.053 57.980 56.287 -0.601 0.000 0.932 170 K CB -0.400 31.576 32.500 -0.873 0.000 0.717 170 K HN 0.277 nan 8.250 nan 0.000 0.441 171 W N 0.959 121.983 121.300 -0.459 0.000 2.436 171 W HA -0.122 4.538 4.660 -0.000 0.000 0.284 171 W C 2.601 178.978 176.519 -0.236 0.000 1.225 171 W CA 0.965 58.049 57.345 -0.436 0.000 1.271 171 W CB -0.220 28.834 29.460 -0.675 0.000 1.114 171 W HN 0.247 nan 8.180 nan 0.000 0.559 172 S N -0.365 115.323 115.700 -0.019 0.000 2.428 172 S HA -0.163 4.307 4.470 0.000 0.000 0.230 172 S C 1.790 176.378 174.600 -0.020 0.000 1.014 172 S CA 1.140 59.340 58.200 0.000 0.000 0.957 172 S CB -0.996 62.196 63.200 -0.014 0.000 0.784 172 S HN 0.204 nan 8.310 nan 0.000 0.499 173 S N 1.274 116.927 115.700 -0.078 0.000 2.561 173 S HA 0.151 4.621 4.470 0.000 0.000 0.225 173 S C 1.521 176.077 174.600 -0.073 0.000 0.977 173 S CA -0.136 58.016 58.200 -0.079 0.000 0.926 173 S CB -0.358 62.770 63.200 -0.120 0.000 0.769 173 S HN 0.546 nan 8.310 nan 0.000 0.533 174 R N 0.353 120.814 120.500 -0.064 0.000 2.427 174 R HA 0.327 4.667 4.340 0.000 0.000 0.262 174 R C 1.213 177.543 176.300 0.050 0.000 0.943 174 R CA 0.388 56.473 56.100 -0.025 0.000 1.081 174 R CB 0.252 30.526 30.300 -0.044 0.000 1.166 174 R HN 0.547 nan 8.270 nan 0.000 0.534 175 G N 0.815 109.647 108.800 0.054 0.000 2.157 175 G HA2 -0.221 3.739 3.960 0.000 0.000 0.239 175 G HA3 -0.221 3.739 3.960 0.000 0.000 0.239 175 G C -0.397 174.566 174.900 0.104 0.000 0.982 175 G CA -0.508 44.638 45.100 0.077 0.000 0.650 175 G HN 0.286 nan 8.290 nan 0.000 0.527 176 N N 0.224 118.995 118.700 0.119 0.000 2.430 176 N HA 0.583 5.323 4.740 0.000 0.000 0.292 176 N C 1.404 176.966 175.510 0.086 0.000 1.051 176 N CA 0.032 53.159 53.050 0.128 0.000 0.917 176 N CB 1.350 39.945 38.487 0.179 0.000 1.164 176 N HN 0.457 nan 8.380 nan 0.000 0.484 177 I N -2.093 118.517 120.570 0.068 0.000 4.018 177 I HA 0.530 4.700 4.170 0.000 0.000 0.337 177 I C 0.307 176.415 176.117 -0.014 0.000 1.327 177 I CA -0.221 61.080 61.300 0.002 0.000 1.100 177 I CB 0.423 38.416 38.000 -0.011 0.000 1.025 177 I HN 0.274 nan 8.210 nan 0.000 0.396 178 A N 0.528 123.373 122.820 0.042 0.000 2.599 178 A HA 0.752 5.072 4.320 0.000 0.000 0.290 178 A C -1.584 176.052 177.584 0.087 0.000 1.101 178 A CA -0.502 51.563 52.037 0.048 0.000 0.674 178 A CB 2.006 21.028 19.000 0.036 0.000 1.277 178 A HN 0.030 nan 8.150 nan 0.000 0.419 179 V N 0.775 120.746 119.914 0.096 0.000 2.656 179 V HA 0.830 4.950 4.120 0.000 0.000 0.307 179 V C -0.538 175.573 176.094 0.029 0.000 1.051 179 V CA -0.075 62.292 62.300 0.112 0.000 0.893 179 V CB 1.411 33.409 31.823 0.292 0.000 0.999 179 V HN 1.155 nan 8.190 nan 0.000 0.426 180 E N 4.899 125.068 120.200 -0.051 0.000 2.421 180 E HA 0.439 4.789 4.350 0.000 0.000 0.265 180 E C -0.816 175.708 176.600 -0.127 0.000 0.990 180 E CA -0.550 55.818 56.400 -0.052 0.000 0.874 180 E CB 2.075 31.748 29.700 -0.046 0.000 1.646 180 E HN 0.662 nan 8.360 nan 0.000 0.451 181 M N 0.141 119.681 119.600 -0.100 0.000 2.260 181 M HA 0.139 4.619 4.480 0.000 0.000 0.326 181 M C 0.635 176.842 176.300 -0.154 0.000 0.930 181 M CA 0.050 55.275 55.300 -0.126 0.000 1.051 181 M CB 0.926 33.500 32.600 -0.043 0.000 1.748 181 M HN 0.390 nan 8.290 nan 0.000 0.606 182 E N -0.907 119.181 120.200 -0.187 0.000 2.641 182 E HA 0.153 4.503 4.350 0.000 0.000 0.224 182 E C 1.322 177.706 176.600 -0.360 0.000 0.951 182 E CA 0.128 56.372 56.400 -0.260 0.000 1.102 182 E CB -0.421 29.089 29.700 -0.317 0.000 1.091 182 E HN 0.306 nan 8.360 nan 0.000 0.507 183 C N 1.818 120.875 119.300 -0.406 0.000 2.413 183 C HA 0.016 4.476 4.460 0.000 0.000 0.277 183 C C 2.905 177.409 174.990 -0.809 0.000 1.265 183 C CA 1.502 60.073 59.018 -0.746 0.000 1.752 183 C CB -0.972 26.360 27.740 -0.680 0.000 1.998 183 C HN 0.635 nan 8.230 nan 0.000 0.489 184 A N 0.098 122.691 122.820 -0.378 0.000 1.902 184 A HA -0.180 4.140 4.320 0.000 0.000 0.217 184 A C 2.198 179.720 177.584 -0.104 0.000 1.181 184 A CA 2.531 54.467 52.037 -0.167 0.000 0.623 184 A CB -1.071 17.872 19.000 -0.094 0.000 0.818 184 A HN 0.568 nan 8.150 nan 0.000 0.443 185 T N 0.129 114.572 114.554 -0.184 0.000 2.708 185 T HA -0.128 4.222 4.350 0.000 0.000 0.266 185 T C 1.858 176.406 174.700 -0.255 0.000 1.037 185 T CA 1.478 63.393 62.100 -0.308 0.000 1.146 185 T CB -0.413 68.245 68.868 -0.350 0.000 0.865 185 T HN 0.353 nan 8.240 nan 0.000 0.435 186 L N 0.716 121.766 121.223 -0.289 0.000 1.989 186 L HA -0.002 4.338 4.340 0.000 0.000 0.211 186 L C 2.085 178.991 176.870 0.059 0.000 1.071 186 L CA 1.784 56.509 54.840 -0.192 0.000 0.749 186 L CB -0.920 40.959 42.059 -0.299 0.000 0.890 186 L HN 0.327 nan 8.230 nan 0.000 0.431 187 F N -0.861 119.074 119.950 -0.025 0.000 2.102 187 F HA -0.231 4.296 4.527 0.000 0.000 0.298 187 F C 2.335 178.121 175.800 -0.022 0.000 1.105 187 F CA 1.154 59.157 58.000 0.006 0.000 1.239 187 F CB -0.857 38.157 39.000 0.023 0.000 0.991 187 F HN 0.098 nan 8.300 nan 0.000 0.474 188 T N 0.776 115.418 114.554 0.147 0.000 2.737 188 T HA -0.187 4.163 4.350 0.000 0.000 0.265 188 T C 1.826 176.460 174.700 -0.111 0.000 1.038 188 T CA 1.005 63.128 62.100 0.038 0.000 1.144 188 T CB -0.502 68.411 68.868 0.075 0.000 0.866 188 T HN 0.045 nan 8.240 nan 0.000 0.434 189 L N 1.198 122.293 121.223 -0.214 0.000 2.083 189 L HA -0.014 4.326 4.340 0.000 0.000 0.209 189 L C 2.490 179.102 176.870 -0.431 0.000 1.083 189 L CA 1.567 56.162 54.840 -0.407 0.000 0.752 189 L CB -0.849 40.971 42.059 -0.397 0.000 0.899 189 L HN 0.114 nan 8.230 nan 0.000 0.433 190 S N -0.690 114.940 115.700 -0.116 0.000 2.356 190 S HA -0.195 4.275 4.470 0.000 0.000 0.223 190 S C 1.982 176.494 174.600 -0.147 0.000 1.032 190 S CA 1.317 59.513 58.200 -0.008 0.000 1.005 190 S CB -0.230 63.168 63.200 0.330 0.000 0.867 190 S HN 0.289 nan 8.310 nan 0.000 0.449 191 K N 1.156 121.512 120.400 -0.073 0.000 2.063 191 K HA 0.003 4.323 4.320 0.000 0.000 0.208 191 K C 1.835 178.347 176.600 -0.148 0.000 1.048 191 K CA 0.948 57.193 56.287 -0.069 0.000 0.928 191 K CB -0.582 31.906 32.500 -0.019 0.000 0.713 191 K HN 0.161 nan 8.250 nan 0.000 0.442 192 V N 0.884 120.666 119.914 -0.220 0.000 2.453 192 V HA -0.148 3.972 4.120 0.000 0.000 0.247 192 V C 1.744 177.630 176.094 -0.347 0.000 1.048 192 V CA 1.465 63.618 62.300 -0.245 0.000 1.049 192 V CB -0.248 31.422 31.823 -0.256 0.000 0.672 192 V HN 0.211 nan 8.190 nan 0.000 0.457 193 K N -0.225 119.806 120.400 -0.615 0.000 2.393 193 K HA 0.250 4.570 4.320 0.000 0.000 0.193 193 K C 1.390 177.603 176.600 -0.645 0.000 1.026 193 K CA 0.829 56.637 56.287 -0.800 0.000 1.064 193 K CB 0.553 32.067 32.500 -1.643 0.000 0.833 193 K HN 0.534 nan 8.250 nan 0.000 0.521 194 G N 1.612 110.152 108.800 -0.433 0.000 2.142 194 G HA2 -0.154 3.806 3.960 0.000 0.000 0.225 194 G HA3 -0.154 3.806 3.960 0.000 0.000 0.225 194 G C -0.462 174.462 174.900 0.039 0.000 1.015 194 G CA -0.317 44.690 45.100 -0.156 0.000 0.716 194 G HN 0.062 nan 8.290 nan 0.000 0.508 195 W N 0.252 121.604 121.300 0.087 0.000 2.448 195 W HA 0.645 5.305 4.660 -0.000 0.000 0.339 195 W C 0.569 177.161 176.519 0.122 0.000 1.124 195 W CA -1.416 56.015 57.345 0.144 0.000 1.262 195 W CB 0.751 30.401 29.460 0.317 0.000 1.251 195 W HN -0.015 nan 8.180 nan 0.000 0.597 196 K N 1.831 122.433 120.400 0.336 0.000 2.253 196 K HA 0.473 4.793 4.320 0.000 0.000 0.277 196 K C -0.306 176.440 176.600 0.244 0.000 1.053 196 K CA -0.161 56.249 56.287 0.205 0.000 0.892 196 K CB 1.255 33.820 32.500 0.108 0.000 1.102 196 K HN 0.200 nan 8.250 nan 0.000 0.469 197 S N 1.059 116.903 115.700 0.240 0.000 2.599 197 S HA 0.855 5.325 4.470 0.000 0.000 0.294 197 S C -1.143 173.567 174.600 0.183 0.000 1.094 197 S CA -0.843 57.528 58.200 0.285 0.000 0.931 197 S CB 2.022 65.470 63.200 0.414 0.000 1.093 197 S HN 0.712 nan 8.310 nan 0.000 0.488 198 A N 0.959 123.924 122.820 0.242 0.000 2.599 198 A HA 0.893 5.213 4.320 0.000 0.000 0.290 198 A C -1.212 176.550 177.584 0.297 0.000 1.101 198 A CA -0.740 51.407 52.037 0.185 0.000 0.674 198 A CB 1.563 20.598 19.000 0.059 0.000 1.277 198 A HN 0.611 nan 8.150 nan 0.000 0.419 199 T N 0.177 114.896 114.554 0.274 0.000 2.993 199 T HA 0.578 4.928 4.350 0.000 0.000 0.312 199 T C -1.609 173.184 174.700 0.154 0.000 1.115 199 T CA -0.358 61.890 62.100 0.246 0.000 1.027 199 T CB 1.469 70.508 68.868 0.284 0.000 1.116 199 T HN 1.726 nan 8.240 nan 0.000 0.464 200 V N 4.934 124.946 119.914 0.164 0.000 2.588 200 V HA 0.792 4.912 4.120 0.000 0.000 0.304 200 V C -1.664 174.611 176.094 0.301 0.000 1.042 200 V CA -0.752 61.625 62.300 0.128 0.000 0.877 200 V CB 1.264 33.077 31.823 -0.017 0.000 0.996 200 V HN 0.800 nan 8.190 nan 0.000 0.425 201 L N 6.170 127.541 121.223 0.246 0.000 2.354 201 L HA 0.694 5.034 4.340 0.000 0.000 0.269 201 L C -0.702 176.312 176.870 0.241 0.000 1.005 201 L CA -1.059 53.906 54.840 0.208 0.000 0.819 201 L CB 2.250 44.384 42.059 0.125 0.000 1.311 201 L HN 0.388 nan 8.230 nan 0.000 0.423 202 V N 2.678 122.665 119.914 0.122 0.000 2.407 202 V HA 0.210 4.330 4.120 0.000 0.000 0.278 202 V C 0.198 176.286 176.094 -0.011 0.000 1.037 202 V CA -0.714 61.614 62.300 0.046 0.000 0.900 202 V CB 1.782 33.591 31.823 -0.023 0.000 0.983 202 V HN 0.416 nan 8.190 nan 0.000 0.459 203 V N 5.453 125.345 119.914 -0.036 0.000 2.403 203 V HA 0.057 4.177 4.120 0.000 0.000 0.265 203 V C 1.362 177.435 176.094 -0.035 0.000 1.034 203 V CA 0.868 63.152 62.300 -0.027 0.000 1.036 203 V CB 0.793 32.597 31.823 -0.031 0.000 1.032 203 V HN 1.125 nan 8.190 nan 0.000 0.478 204 S N 2.174 117.863 115.700 -0.019 0.000 2.517 204 S HA 0.147 4.617 4.470 0.000 0.000 0.214 204 S C 0.311 174.909 174.600 -0.005 0.000 0.991 204 S CA 0.020 58.212 58.200 -0.014 0.000 0.906 204 S CB 0.012 63.209 63.200 -0.006 0.000 0.789 204 S HN 0.892 nan 8.310 nan 0.000 0.513 205 D N -0.168 120.227 120.400 -0.007 0.000 2.685 205 D HA 0.139 4.779 4.640 0.000 0.000 0.236 205 D C -2.002 174.286 176.300 -0.021 0.000 1.233 205 D CA -0.582 53.413 54.000 -0.008 0.000 0.760 205 D CB 0.601 41.404 40.800 0.004 0.000 1.410 205 D HN 0.016 nan 8.370 nan 0.000 0.439 206 N N 1.443 120.128 118.700 -0.025 0.000 2.524 206 N HA 0.213 4.953 4.740 0.000 0.000 0.261 206 N C 0.353 175.848 175.510 -0.024 0.000 0.998 206 N CA -0.455 52.572 53.050 -0.038 0.000 0.915 206 N CB 1.432 39.888 38.487 -0.053 0.000 1.187 206 N HN 0.310 nan 8.380 nan 0.000 0.507 207 L N 2.787 124.002 121.223 -0.013 0.000 2.456 207 L HA 0.074 4.414 4.340 0.000 0.000 0.224 207 L C 2.090 178.967 176.870 0.012 0.000 1.148 207 L CA 1.021 55.864 54.840 0.006 0.000 0.825 207 L CB -0.269 41.820 42.059 0.050 0.000 0.937 207 L HN 0.662 nan 8.230 nan 0.000 0.450 208 A N -1.711 121.104 122.820 -0.008 0.000 2.238 208 A HA 0.149 4.469 4.320 0.000 0.000 0.210 208 A C 0.990 178.566 177.584 -0.014 0.000 1.179 208 A CA 0.484 52.514 52.037 -0.012 0.000 0.827 208 A CB 0.026 19.002 19.000 -0.039 0.000 0.856 208 A HN 0.283 nan 8.150 nan 0.000 0.488 220 E N 0.251 120.459 120.200 0.014 0.000 2.267 220 E HA -0.224 4.126 4.350 0.000 0.000 0.197 220 E C 1.606 178.235 176.600 0.048 0.000 0.998 220 E CA 1.086 57.499 56.400 0.022 0.000 0.830 220 E CB 0.176 29.883 29.700 0.012 0.000 0.751 220 E HN 0.228 nan 8.360 nan 0.000 0.491 221 K N 0.337 120.765 120.400 0.048 0.000 2.097 221 K HA -0.092 4.228 4.320 0.000 0.000 0.205 221 K C 2.158 178.823 176.600 0.107 0.000 1.050 221 K CA 1.187 57.513 56.287 0.064 0.000 0.938 221 K CB -0.332 32.198 32.500 0.050 0.000 0.718 221 K HN 0.028 nan 8.250 nan 0.000 0.442 222 S N 0.106 115.869 115.700 0.105 0.000 2.355 222 S HA -0.077 4.393 4.470 0.000 0.000 0.222 222 S C 2.058 176.842 174.600 0.308 0.000 1.031 222 S CA 1.255 59.557 58.200 0.169 0.000 0.993 222 S CB -0.137 63.079 63.200 0.027 0.000 0.859 222 S HN 0.094 nan 8.310 nan 0.000 0.453 223 V N 2.708 122.740 119.914 0.196 0.000 2.255 223 V HA -0.198 3.922 4.120 0.000 0.000 0.247 223 V C 2.661 178.944 176.094 0.315 0.000 1.051 223 V CA 1.920 64.356 62.300 0.227 0.000 1.018 223 V CB -0.598 31.253 31.823 0.048 0.000 0.641 223 V HN 0.496 nan 8.190 nan 0.000 0.445 224 M N -0.458 119.251 119.600 0.181 0.000 2.086 224 M HA -0.183 4.297 4.480 0.000 0.000 0.261 224 M C 1.977 178.344 176.300 0.112 0.000 1.067 224 M CA 1.743 57.119 55.300 0.127 0.000 1.116 224 M CB -1.565 31.081 32.600 0.076 0.000 1.348 224 M HN 0.342 nan 8.290 nan 0.000 0.407 225 D N -0.074 120.412 120.400 0.144 0.000 2.190 225 D HA -0.113 4.527 4.640 0.000 0.000 0.200 225 D C 1.897 178.199 176.300 0.003 0.000 0.992 225 D CA 1.620 55.686 54.000 0.109 0.000 0.854 225 D CB -0.196 40.722 40.800 0.197 0.000 0.936 225 D HN 0.515 nan 8.370 nan 0.000 0.462 226 G N -0.880 107.957 108.800 0.061 0.000 2.921 226 G HA2 0.205 4.165 3.960 0.000 0.000 0.213 226 G HA3 0.205 4.165 3.960 0.000 0.000 0.213 226 G C 1.491 176.147 174.900 -0.407 0.000 1.143 226 G CA 0.476 45.386 45.100 -0.318 0.000 0.764 226 G HN 0.287 nan 8.290 nan 0.000 0.542 227 A N 1.453 124.171 122.820 -0.170 0.000 1.972 227 A HA 0.002 4.322 4.320 0.000 0.000 0.219 227 A C 2.224 179.596 177.584 -0.353 0.000 1.169 227 A CA 1.749 53.607 52.037 -0.297 0.000 0.635 227 A CB -0.266 18.735 19.000 0.001 0.000 0.810 227 A HN 0.342 nan 8.150 nan 0.000 0.446 228 K N -0.334 119.904 120.400 -0.269 0.000 2.026 228 K HA -0.078 4.242 4.320 0.000 0.000 0.208 228 K C 2.339 178.753 176.600 -0.309 0.000 1.048 228 K CA 1.178 57.326 56.287 -0.232 0.000 0.929 228 K CB -0.342 32.095 32.500 -0.105 0.000 0.713 228 K HN 0.438 nan 8.250 nan 0.000 0.439 229 A N 1.097 123.636 122.820 -0.469 0.000 1.933 229 A HA -0.119 4.201 4.320 0.000 0.000 0.218 229 A C 2.390 179.738 177.584 -0.394 0.000 1.175 229 A CA 1.395 53.095 52.037 -0.562 0.000 0.628 229 A CB -0.630 17.625 19.000 -1.242 0.000 0.814 229 A HN 0.070 nan 8.150 nan 0.000 0.444 230 V N 0.084 119.751 119.914 -0.413 0.000 2.261 230 V HA -0.253 3.867 4.120 0.000 0.000 0.246 230 V C 2.557 178.487 176.094 -0.273 0.000 1.047 230 V CA 1.957 64.091 62.300 -0.276 0.000 1.015 230 V CB -0.807 30.751 31.823 -0.442 0.000 0.642 230 V HN 0.570 nan 8.190 nan 0.000 0.446 231 L N -0.200 120.780 121.223 -0.406 0.000 2.083 231 L HA -0.209 4.131 4.340 0.000 0.000 0.209 231 L C 2.317 178.988 176.870 -0.332 0.000 1.083 231 L CA 1.590 56.102 54.840 -0.546 0.000 0.752 231 L CB -0.713 40.636 42.059 -1.182 0.000 0.899 231 L HN 0.347 nan 8.230 nan 0.000 0.433 232 D N -0.621 119.674 120.400 -0.176 0.000 2.117 232 D HA -0.158 4.482 4.640 0.000 0.000 0.197 232 D C 2.185 178.476 176.300 -0.016 0.000 0.987 232 D CA 1.621 55.642 54.000 0.035 0.000 0.829 232 D CB -0.119 40.679 40.800 -0.002 0.000 0.961 232 D HN 0.208 nan 8.370 nan 0.000 0.460 233 T N 0.379 114.892 114.554 -0.068 0.000 2.777 233 T HA -0.041 4.309 4.350 0.000 0.000 0.266 233 T C 2.064 176.738 174.700 -0.043 0.000 1.040 233 T CA 0.375 62.445 62.100 -0.049 0.000 1.141 233 T CB -0.230 68.610 68.868 -0.046 0.000 0.868 233 T HN 0.127 nan 8.240 nan 0.000 0.444 234 L N 1.447 122.632 121.223 -0.064 0.000 2.201 234 L HA -0.052 4.288 4.340 0.000 0.000 0.212 234 L C 2.268 179.121 176.870 -0.028 0.000 1.105 234 L CA 1.304 56.111 54.840 -0.055 0.000 0.775 234 L CB -0.449 41.561 42.059 -0.082 0.000 0.913 234 L HN 0.450 nan 8.230 nan 0.000 0.440 235 T N -4.612 109.945 114.554 0.004 0.000 3.176 235 T HA 0.156 4.506 4.350 0.000 0.000 0.263 235 T C 0.682 175.402 174.700 0.033 0.000 1.021 235 T CA -0.089 62.038 62.100 0.045 0.000 0.905 235 T CB -0.004 68.954 68.868 0.150 0.000 1.057 235 T HN 0.223 nan 8.240 nan 0.000 0.558 236 S N 0.000 115.706 115.700 0.010 0.000 2.498 236 S HA 0.000 4.470 4.470 0.000 0.000 0.327 236 S CA 0.000 58.201 58.200 0.002 0.000 1.107 236 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 236 S HN 0.000 nan 8.310 nan 0.000 0.517