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 1e8d_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVTAHFVLIH TICHGAWIWH KLKPALERAG HKVTALDMAA SGIDPRQIEQ DATA SEQUENCE INSFDEYSEP LLTFLEKLPQ GEKVIIVGEA CAGLNIAIAA DRYVDKIAAG DATA SEQUENCE VFHNSLLPDT VHSPSYTVEK LLESFPDWRD TEYFTFTNIT GETITTMKLG DATA SEQUENCE FVLLRENLFT KCTDGEYELA KMVMRKGSLF QNVLAQRPKF TEKGYGSIKK DATA SEQUENCE VYIWTDQDKI FLPDFQRWQI ANYKPDKVYQ VQGGDHKLQL TKTEEVAHIL DATA SEQUENCE QEVADAYA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 V N 2.994 122.950 119.914 0.069 0.000 2.509 2 V HA 0.577 4.696 4.120 -0.000 0.000 0.284 2 V C 0.629 176.809 176.094 0.143 0.000 1.047 2 V CA -0.309 62.037 62.300 0.076 0.000 0.952 2 V CB 1.683 33.545 31.823 0.065 0.000 0.988 2 V HN 0.859 nan 8.190 nan 0.000 0.469 3 T N 1.820 116.432 114.554 0.097 0.000 2.927 3 T HA 0.880 5.230 4.350 -0.000 0.000 0.281 3 T C -0.224 174.622 174.700 0.244 0.000 0.998 3 T CA -0.183 62.027 62.100 0.182 0.000 1.019 3 T CB 1.934 70.805 68.868 0.004 0.000 1.061 3 T HN 1.191 nan 8.240 nan 0.000 0.518 4 A N 0.299 123.313 122.820 0.322 0.000 2.602 4 A HA 0.620 4.940 4.320 -0.000 0.000 0.290 4 A C -1.301 176.204 177.584 -0.131 0.000 1.114 4 A CA -0.967 50.999 52.037 -0.119 0.000 0.683 4 A CB 0.951 19.618 19.000 -0.556 0.000 1.281 4 A HN 1.119 nan 8.150 nan 0.000 0.416 5 H N 0.306 119.190 119.070 -0.310 0.000 2.581 5 H HA 0.604 5.160 4.556 -0.000 0.000 0.308 5 H C -1.550 173.575 175.328 -0.337 0.000 1.040 5 H CA -0.538 55.399 56.048 -0.184 0.000 1.231 5 H CB 0.346 30.069 29.762 -0.065 0.000 1.396 5 H HN 0.425 nan 8.280 nan 0.000 0.467 6 F N 4.096 124.108 119.950 0.104 0.000 2.399 6 F HA 0.312 4.839 4.527 -0.000 0.000 0.334 6 F C -0.219 175.441 175.800 -0.233 0.000 1.097 6 F CA -0.711 57.206 58.000 -0.137 0.000 1.076 6 F CB 1.586 40.457 39.000 -0.215 0.000 1.162 6 F HN 0.210 nan 8.300 nan 0.000 0.495 7 V N 5.020 124.817 119.914 -0.195 0.000 2.407 7 V HA 0.374 4.494 4.120 -0.000 0.000 0.291 7 V C -0.313 175.524 176.094 -0.428 0.000 1.018 7 V CA -0.775 61.290 62.300 -0.390 0.000 0.842 7 V CB 1.463 32.978 31.823 -0.513 0.000 0.996 7 V HN 0.518 nan 8.190 nan 0.000 0.426 8 L N 5.833 126.709 121.223 -0.579 0.000 2.295 8 L HA 0.614 4.954 4.340 -0.000 0.000 0.285 8 L C -0.769 175.733 176.870 -0.613 0.000 1.035 8 L CA -0.540 53.703 54.840 -0.996 0.000 0.806 8 L CB 1.541 42.547 42.059 -1.756 0.000 1.214 8 L HN 0.388 nan 8.230 nan 0.000 0.426 9 I N 3.218 123.609 120.570 -0.298 0.000 2.439 9 I HA 0.217 4.387 4.170 -0.000 0.000 0.283 9 I C 0.378 176.641 176.117 0.243 0.000 1.023 9 I CA -0.547 60.729 61.300 -0.040 0.000 1.100 9 I CB 1.074 38.982 38.000 -0.154 0.000 1.238 9 I HN 0.665 nan 8.210 nan 0.000 0.445 10 H N 3.296 122.588 119.070 0.370 0.000 2.801 10 H HA 0.194 4.750 4.556 -0.000 0.000 0.377 10 H C -0.375 174.995 175.328 0.071 0.000 1.304 10 H CA -0.083 56.012 56.048 0.079 0.000 1.451 10 H CB 0.819 30.521 29.762 -0.100 0.000 1.474 10 H HN 0.486 nan 8.280 nan 0.000 0.620 11 T N 0.219 114.801 114.554 0.046 0.000 2.862 11 T HA 0.393 4.743 4.350 -0.000 0.000 0.276 11 T C 0.908 175.874 174.700 0.444 0.000 0.974 11 T CA -0.556 61.639 62.100 0.159 0.000 0.966 11 T CB 0.111 68.975 68.868 -0.006 0.000 1.072 11 T HN 0.583 nan 8.240 nan 0.000 0.538 12 I N 0.220 121.056 120.570 0.445 0.000 2.932 12 I HA 0.160 4.330 4.170 -0.000 0.000 0.295 12 I C 1.104 177.532 176.117 0.517 0.000 1.227 12 I CA -0.613 60.931 61.300 0.407 0.000 1.429 12 I CB -0.510 37.612 38.000 0.203 0.000 1.339 12 I HN 0.900 nan 8.210 nan 0.000 0.589 13 C N 0.984 120.535 119.300 0.418 0.000 5.678 13 C HA -0.222 4.238 4.460 -0.000 0.000 0.302 13 C C 1.045 176.243 174.990 0.347 0.000 2.210 13 C CA 1.428 60.654 59.018 0.346 0.000 1.973 13 C CB -3.418 24.514 27.740 0.319 0.000 2.925 13 C HN 1.016 nan 8.230 nan 0.000 0.410 14 H N 0.043 119.277 119.070 0.273 0.000 3.039 14 H HA 0.707 5.263 4.556 -0.000 0.000 0.234 14 H C 0.826 175.972 175.328 -0.304 0.000 1.570 14 H CA 0.943 57.063 56.048 0.119 0.000 1.674 14 H CB 0.051 29.717 29.762 -0.161 0.000 1.538 14 H HN 0.647 nan 8.280 nan 0.000 0.963 15 G N -2.109 106.190 108.800 -0.836 0.000 2.548 15 G HA2 0.445 4.405 3.960 -0.000 0.000 0.301 15 G HA3 0.445 4.405 3.960 -0.000 0.000 0.301 15 G C 0.103 174.547 174.900 -0.760 0.000 1.349 15 G CA -0.182 44.346 45.100 -0.953 0.000 0.792 15 G HN 0.634 nan 8.290 nan 0.000 0.481 16 A N -0.168 122.549 122.820 -0.171 0.000 2.019 16 A HA 0.027 4.347 4.320 -0.000 0.000 0.219 16 A C 1.987 179.611 177.584 0.067 0.000 1.164 16 A CA 2.088 54.196 52.037 0.118 0.000 0.644 16 A CB -1.080 18.027 19.000 0.179 0.000 0.805 16 A HN 1.175 nan 8.150 nan 0.000 0.449 17 W N -0.676 120.675 121.300 0.085 0.000 2.321 17 W HA -0.235 4.425 4.660 -0.000 0.000 0.285 17 W C 1.295 177.898 176.519 0.140 0.000 1.213 17 W CA 1.103 58.497 57.345 0.082 0.000 1.205 17 W CB -0.926 28.527 29.460 -0.012 0.000 1.134 17 W HN 0.326 nan 8.180 nan 0.000 0.549 18 I N 0.323 120.543 120.570 -0.582 0.000 2.756 18 I HA -0.116 4.054 4.170 -0.000 0.000 0.262 18 I C 1.410 177.269 176.117 -0.429 0.000 1.225 18 I CA 0.944 61.887 61.300 -0.596 0.000 1.472 18 I CB -0.601 36.725 38.000 -1.123 0.000 1.094 18 I HN -0.005 nan 8.210 nan 0.000 0.454 19 W N 0.222 121.488 121.300 -0.056 0.000 3.353 19 W HA 0.092 4.752 4.660 -0.000 0.000 0.304 19 W C 2.273 178.782 176.519 -0.016 0.000 1.273 19 W CA 0.163 57.459 57.345 -0.082 0.000 1.773 19 W CB -0.510 28.884 29.460 -0.111 0.000 1.095 19 W HN 0.291 nan 8.180 nan 0.000 0.676 20 H N 0.164 119.341 119.070 0.179 0.000 2.489 20 H HA -0.034 4.522 4.556 -0.000 0.000 0.295 20 H C 1.118 176.516 175.328 0.117 0.000 1.082 20 H CA 1.302 57.441 56.048 0.152 0.000 1.295 20 H CB -0.158 29.698 29.762 0.157 0.000 1.380 20 H HN 0.238 nan 8.280 nan 0.000 0.548 21 K N -0.171 119.988 120.400 -0.401 0.000 2.202 21 K HA 0.067 4.387 4.320 -0.000 0.000 0.201 21 K C 2.240 178.796 176.600 -0.073 0.000 1.051 21 K CA 0.428 56.565 56.287 -0.249 0.000 0.977 21 K CB 0.286 32.610 32.500 -0.293 0.000 0.792 21 K HN 0.078 nan 8.250 nan 0.000 0.469 22 L N 2.240 123.457 121.223 -0.010 0.000 2.109 22 L HA -0.057 4.283 4.340 -0.000 0.000 0.207 22 L C 2.246 179.115 176.870 -0.002 0.000 1.086 22 L CA 1.712 56.564 54.840 0.020 0.000 0.760 22 L CB -0.235 41.891 42.059 0.111 0.000 0.910 22 L HN -0.018 nan 8.230 nan 0.000 0.437 23 K N 0.068 120.490 120.400 0.037 0.000 2.009 23 K HA -0.125 4.195 4.320 -0.000 0.000 0.210 23 K C -0.615 175.999 176.600 0.022 0.000 1.049 23 K CA 1.878 58.174 56.287 0.015 0.000 0.929 23 K CB -1.121 31.413 32.500 0.057 0.000 0.714 23 K HN 0.298 nan 8.250 nan 0.000 0.440 24 P HA -0.168 nan 4.420 nan 0.000 0.216 24 P C 1.075 178.387 177.300 0.020 0.000 1.150 24 P CA 1.912 65.030 63.100 0.029 0.000 0.837 24 P CB -0.075 31.645 31.700 0.035 0.000 0.786 25 A N 0.469 123.294 122.820 0.009 0.000 1.883 25 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 25 A C 2.478 180.075 177.584 0.021 0.000 1.186 25 A CA 1.682 53.723 52.037 0.006 0.000 0.624 25 A CB -1.663 17.332 19.000 -0.008 0.000 0.822 25 A HN 0.137 nan 8.150 nan 0.000 0.444 26 L N -0.929 120.301 121.223 0.011 0.000 2.093 26 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 26 L C 2.535 179.487 176.870 0.137 0.000 1.085 26 L CA 1.574 56.458 54.840 0.074 0.000 0.755 26 L CB -0.577 41.459 42.059 -0.038 0.000 0.904 26 L HN 0.477 nan 8.230 nan 0.000 0.435 27 E N -0.201 120.044 120.200 0.075 0.000 2.208 27 E HA -0.153 4.196 4.350 -0.000 0.000 0.193 27 E C 2.243 178.856 176.600 0.022 0.000 0.988 27 E CA 0.447 56.882 56.400 0.058 0.000 0.828 27 E CB 0.017 29.741 29.700 0.040 0.000 0.763 27 E HN 0.374 nan 8.360 nan 0.000 0.478 28 R N 0.389 120.900 120.500 0.019 0.000 2.152 28 R HA -0.054 4.286 4.340 -0.000 0.000 0.232 28 R C 1.807 178.094 176.300 -0.022 0.000 1.117 28 R CA 1.037 57.138 56.100 0.001 0.000 0.981 28 R CB -0.064 30.240 30.300 0.006 0.000 0.870 28 R HN 0.045 nan 8.270 nan 0.000 0.451 29 A N -0.280 122.518 122.820 -0.037 0.000 2.307 29 A HA 0.279 4.599 4.320 -0.000 0.000 0.218 29 A C 1.208 178.622 177.584 -0.283 0.000 1.228 29 A CA 0.604 52.563 52.037 -0.131 0.000 0.857 29 A CB 0.153 19.099 19.000 -0.090 0.000 0.897 29 A HN 0.411 nan 8.150 nan 0.000 0.495 30 G N -0.981 107.714 108.800 -0.176 0.000 2.157 30 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.248 30 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.248 30 G C 0.097 174.927 174.900 -0.117 0.000 0.979 30 G CA 0.196 45.208 45.100 -0.147 0.000 0.650 30 G HN 0.640 nan 8.290 nan 0.000 0.529 31 H N 0.184 119.301 119.070 0.078 0.000 2.607 31 H HA 0.473 5.029 4.556 -0.000 0.000 0.367 31 H C 0.667 176.038 175.328 0.071 0.000 1.181 31 H CA 0.490 56.613 56.048 0.124 0.000 1.402 31 H CB 1.333 31.279 29.762 0.306 0.000 1.474 31 H HN 0.433 nan 8.280 nan 0.000 0.596 32 K N 1.015 121.508 120.400 0.154 0.000 2.156 32 K HA 0.438 4.758 4.320 -0.000 0.000 0.271 32 K C -1.380 175.280 176.600 0.099 0.000 0.995 32 K CA -0.518 55.756 56.287 -0.021 0.000 0.890 32 K CB 0.801 33.114 32.500 -0.311 0.000 1.073 32 K HN 0.242 nan 8.250 nan 0.000 0.454 33 V N 3.259 123.222 119.914 0.081 0.000 2.588 33 V HA 0.379 4.499 4.120 -0.000 0.000 0.304 33 V C -0.804 175.339 176.094 0.080 0.000 1.042 33 V CA -0.843 61.534 62.300 0.128 0.000 0.877 33 V CB 2.035 33.893 31.823 0.057 0.000 0.996 33 V HN 0.925 nan 8.190 nan 0.000 0.425 34 T N 3.977 118.565 114.554 0.057 0.000 2.792 34 T HA 0.724 5.074 4.350 -0.000 0.000 0.280 34 T C -0.162 174.417 174.700 -0.201 0.000 0.990 34 T CA -0.296 61.764 62.100 -0.067 0.000 0.960 34 T CB 1.511 70.260 68.868 -0.197 0.000 0.939 34 T HN 0.940 nan 8.240 nan 0.000 0.439 35 A N 4.394 127.133 122.820 -0.135 0.000 2.311 35 A HA 0.773 5.093 4.320 -0.000 0.000 0.306 35 A C -0.590 176.968 177.584 -0.043 0.000 1.189 35 A CA -0.643 51.320 52.037 -0.124 0.000 0.791 35 A CB 0.411 19.418 19.000 0.012 0.000 1.172 35 A HN 0.818 nan 8.150 nan 0.000 0.481 36 L N 1.764 122.947 121.223 -0.066 0.000 2.334 36 L HA 0.441 4.781 4.340 -0.000 0.000 0.275 36 L C -0.573 176.376 176.870 0.132 0.000 1.036 36 L CA -1.010 53.818 54.840 -0.020 0.000 0.807 36 L CB 1.560 43.541 42.059 -0.129 0.000 1.231 36 L HN 0.544 nan 8.230 nan 0.000 0.438 37 D N 2.331 122.807 120.400 0.127 0.000 2.225 37 D HA 0.348 4.988 4.640 -0.000 0.000 0.248 37 D C 0.131 176.535 176.300 0.173 0.000 1.096 37 D CA -0.279 53.841 54.000 0.200 0.000 0.863 37 D CB 1.484 42.350 40.800 0.110 0.000 1.156 37 D HN 0.188 nan 8.370 nan 0.000 0.450 38 M N 0.780 120.559 119.600 0.300 0.000 2.114 38 M HA 0.348 4.828 4.480 -0.000 0.000 0.280 38 M C 0.592 176.888 176.300 -0.008 0.000 1.209 38 M CA -0.783 54.444 55.300 -0.121 0.000 1.044 38 M CB -0.015 32.166 32.600 -0.698 0.000 1.404 38 M HN 0.326 nan 8.290 nan 0.000 0.499 39 A N 0.674 123.452 122.820 -0.071 0.000 2.498 39 A HA 0.431 4.751 4.320 -0.000 0.000 0.239 39 A C 0.984 178.709 177.584 0.235 0.000 1.068 39 A CA 0.437 52.533 52.037 0.098 0.000 0.766 39 A CB -0.584 18.483 19.000 0.112 0.000 1.003 39 A HN 1.487 nan 8.150 nan 0.000 0.497 40 A N 1.805 124.728 122.820 0.172 0.000 2.774 40 A HA -0.083 4.237 4.320 -0.000 0.000 0.290 40 A C 0.675 178.379 177.584 0.200 0.000 1.484 40 A CA 1.353 53.489 52.037 0.164 0.000 0.863 40 A CB -2.299 16.799 19.000 0.164 0.000 0.989 40 A HN 1.554 nan 8.150 nan 0.000 0.554 41 S N -1.943 113.882 115.700 0.209 0.000 2.599 41 S HA 0.801 5.271 4.470 -0.000 0.000 0.294 41 S C 1.203 175.862 174.600 0.099 0.000 1.094 41 S CA 0.200 58.514 58.200 0.191 0.000 0.931 41 S CB 1.736 65.139 63.200 0.339 0.000 1.093 41 S HN 2.318 nan 8.310 nan 0.000 0.488 42 G N 1.947 110.813 108.800 0.110 0.000 2.651 42 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.315 42 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.315 42 G C 0.484 175.455 174.900 0.118 0.000 1.258 42 G CA 0.820 46.036 45.100 0.193 0.000 1.002 42 G HN 1.321 nan 8.290 nan 0.000 0.551 43 I N -0.616 120.012 120.570 0.095 0.000 3.889 43 I HA 0.484 4.654 4.170 -0.000 0.000 0.332 43 I C 0.281 176.430 176.117 0.054 0.000 1.493 43 I CA 0.113 61.447 61.300 0.057 0.000 1.158 43 I CB 0.186 38.211 38.000 0.043 0.000 1.117 43 I HN 0.320 nan 8.210 nan 0.000 0.411 44 D N 3.556 123.996 120.400 0.066 0.000 2.455 44 D HA 0.074 4.714 4.640 -0.000 0.000 0.241 44 D C -1.017 175.312 176.300 0.048 0.000 1.138 44 D CA -1.227 52.809 54.000 0.061 0.000 0.877 44 D CB 1.104 41.951 40.800 0.078 0.000 1.187 44 D HN 0.143 nan 8.370 nan 0.000 0.451 45 P HA -0.032 nan 4.420 nan 0.000 0.241 45 P C -0.152 177.161 177.300 0.021 0.000 1.191 45 P CA 0.406 63.520 63.100 0.024 0.000 0.771 45 P CB 0.393 32.104 31.700 0.019 0.000 0.929 46 R N 0.237 120.756 120.500 0.033 0.000 2.500 46 R HA 0.288 4.628 4.340 -0.000 0.000 0.275 46 R C 0.692 177.005 176.300 0.021 0.000 1.051 46 R CA -0.486 55.630 56.100 0.027 0.000 1.088 46 R CB 0.482 30.809 30.300 0.044 0.000 1.063 46 R HN 0.072 nan 8.270 nan 0.000 0.511 47 Q N 1.325 121.119 119.800 -0.010 0.000 2.221 47 Q HA 0.093 4.433 4.340 -0.000 0.000 0.242 47 Q C 0.936 176.907 176.000 -0.049 0.000 0.940 47 Q CA -0.339 55.441 55.803 -0.039 0.000 0.896 47 Q CB 1.343 30.030 28.738 -0.084 0.000 1.226 47 Q HN 0.529 nan 8.270 nan 0.000 0.463 48 I N 1.409 121.943 120.570 -0.060 0.000 2.454 48 I HA -0.230 3.940 4.170 -0.000 0.000 0.254 48 I C 1.148 177.105 176.117 -0.267 0.000 1.156 48 I CA 1.435 62.722 61.300 -0.022 0.000 1.433 48 I CB 0.140 38.158 38.000 0.030 0.000 1.082 48 I HN 0.585 nan 8.210 nan 0.000 0.432 49 E N 0.357 120.211 120.200 -0.576 0.000 2.401 49 E HA -0.217 4.133 4.350 -0.000 0.000 0.199 49 E C 1.615 177.836 176.600 -0.632 0.000 1.023 49 E CA 0.981 56.666 56.400 -1.192 0.000 0.859 49 E CB -0.273 28.979 29.700 -0.746 0.000 0.780 49 E HN 0.761 nan 8.360 nan 0.000 0.523 50 Q N -0.055 119.607 119.800 -0.230 0.000 2.198 50 Q HA 0.135 4.475 4.340 -0.000 0.000 0.209 50 Q C -0.107 175.942 176.000 0.082 0.000 0.848 50 Q CA -0.107 55.670 55.803 -0.043 0.000 0.974 50 Q CB 0.526 29.250 28.738 -0.024 0.000 1.115 50 Q HN 0.071 nan 8.270 nan 0.000 0.494 51 I N 1.892 122.567 120.570 0.174 0.000 2.359 51 I HA 0.220 4.390 4.170 -0.000 0.000 0.294 51 I C -0.028 176.333 176.117 0.406 0.000 0.987 51 I CA -0.745 60.707 61.300 0.254 0.000 1.225 51 I CB 1.404 39.605 38.000 0.335 0.000 1.366 51 I HN 0.187 nan 8.210 nan 0.000 0.466 52 N N 2.533 121.337 118.700 0.174 0.000 2.197 52 N HA 0.073 4.813 4.740 -0.000 0.000 0.201 52 N C -0.264 175.245 175.510 -0.002 0.000 1.148 52 N CA -0.111 53.073 53.050 0.223 0.000 0.883 52 N CB 0.642 39.226 38.487 0.162 0.000 1.012 52 N HN 0.732 nan 8.380 nan 0.000 0.507 53 S N -1.953 113.444 115.700 -0.505 0.000 2.611 53 S HA 0.269 4.739 4.470 -0.000 0.000 0.268 53 S C -0.164 173.876 174.600 -0.933 0.000 1.156 53 S CA -0.832 57.007 58.200 -0.601 0.000 0.817 53 S CB 0.323 63.440 63.200 -0.140 0.000 1.122 53 S HN -0.040 nan 8.310 nan 0.000 0.466 54 F N 1.361 120.971 119.950 -0.567 0.000 2.293 54 F HA 0.053 4.580 4.527 -0.000 0.000 0.300 54 F C 1.577 177.391 175.800 0.023 0.000 1.086 54 F CA 1.682 59.601 58.000 -0.135 0.000 1.375 54 F CB -0.256 38.832 39.000 0.147 0.000 1.045 54 F HN 0.729 nan 8.300 nan 0.000 0.516 55 D N -0.262 120.233 120.400 0.159 0.000 2.117 55 D HA -0.150 4.490 4.640 -0.000 0.000 0.198 55 D C 2.040 178.368 176.300 0.047 0.000 0.982 55 D CA 1.381 55.460 54.000 0.132 0.000 0.828 55 D CB -0.144 40.718 40.800 0.103 0.000 0.967 55 D HN 0.351 nan 8.370 nan 0.000 0.464 56 E N -0.636 119.546 120.200 -0.030 0.000 2.106 56 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 56 E C 1.636 178.225 176.600 -0.017 0.000 0.984 56 E CA 0.417 56.803 56.400 -0.024 0.000 0.806 56 E CB -0.136 29.544 29.700 -0.033 0.000 0.750 56 E HN 0.384 nan 8.360 nan 0.000 0.458 57 Y N 1.521 121.690 120.300 -0.218 0.000 2.256 57 Y HA -0.192 4.358 4.550 -0.000 0.000 0.288 57 Y C 1.928 177.763 175.900 -0.109 0.000 1.155 57 Y CA 1.414 59.400 58.100 -0.190 0.000 1.203 57 Y CB -0.093 38.126 38.460 -0.402 0.000 0.980 57 Y HN -0.131 nan 8.280 nan 0.000 0.530 58 S N 0.744 116.324 115.700 -0.201 0.000 2.607 58 S HA -0.113 4.357 4.470 -0.000 0.000 0.224 58 S C 1.773 176.318 174.600 -0.091 0.000 0.969 58 S CA 0.599 58.695 58.200 -0.173 0.000 0.927 58 S CB -0.313 62.903 63.200 0.027 0.000 0.772 58 S HN 0.550 nan 8.310 nan 0.000 0.533 59 E N 2.432 122.597 120.200 -0.058 0.000 2.070 59 E HA -0.168 4.182 4.350 -0.000 0.000 0.197 59 E C -1.124 175.474 176.600 -0.003 0.000 1.004 59 E CA 1.705 58.104 56.400 -0.002 0.000 0.805 59 E CB -1.187 28.520 29.700 0.010 0.000 0.744 59 E HN 0.326 nan 8.360 nan 0.000 0.451 60 P HA -0.147 nan 4.420 nan 0.000 0.216 60 P C 1.693 179.003 177.300 0.016 0.000 1.150 60 P CA 1.060 64.159 63.100 -0.003 0.000 0.843 60 P CB -0.181 31.506 31.700 -0.023 0.000 0.787 61 L N -1.155 120.049 121.223 -0.030 0.000 2.072 61 L HA -0.081 4.259 4.340 -0.000 0.000 0.205 61 L C 2.085 178.982 176.870 0.045 0.000 1.079 61 L CA 1.707 56.542 54.840 -0.008 0.000 0.752 61 L CB -1.288 40.732 42.059 -0.064 0.000 0.906 61 L HN -0.118 nan 8.230 nan 0.000 0.436 62 L N -1.258 119.999 121.223 0.056 0.000 2.056 62 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 62 L C 2.325 179.193 176.870 -0.003 0.000 1.078 62 L CA 1.594 56.497 54.840 0.106 0.000 0.749 62 L CB -1.144 41.044 42.059 0.215 0.000 0.901 62 L HN 0.243 nan 8.230 nan 0.000 0.433 63 T N -0.018 114.555 114.554 0.031 0.000 2.746 63 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 63 T C 1.590 176.258 174.700 -0.053 0.000 1.039 63 T CA 1.491 63.596 62.100 0.007 0.000 1.142 63 T CB -0.366 68.524 68.868 0.036 0.000 0.866 63 T HN 0.245 nan 8.240 nan 0.000 0.444 64 F N 1.831 121.702 119.950 -0.131 0.000 2.046 64 F HA -0.090 4.437 4.527 -0.000 0.000 0.297 64 F C 1.959 177.617 175.800 -0.236 0.000 1.123 64 F CA 1.324 59.236 58.000 -0.147 0.000 1.199 64 F CB -0.568 38.350 39.000 -0.136 0.000 0.972 64 F HN 0.032 nan 8.300 nan 0.000 0.474 65 L N 0.074 121.043 121.223 -0.424 0.000 2.083 65 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 65 L C 2.461 178.848 176.870 -0.804 0.000 1.083 65 L CA 1.689 56.109 54.840 -0.700 0.000 0.752 65 L CB -0.783 40.747 42.059 -0.881 0.000 0.899 65 L HN 0.219 nan 8.230 nan 0.000 0.433 66 E N 1.053 120.844 120.200 -0.682 0.000 2.085 66 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 66 E C 1.807 178.282 176.600 -0.207 0.000 0.994 66 E CA 1.632 57.874 56.400 -0.263 0.000 0.801 66 E CB 0.039 29.714 29.700 -0.043 0.000 0.743 66 E HN 0.329 nan 8.360 nan 0.000 0.453 67 K N -0.257 119.970 120.400 -0.288 0.000 2.404 67 K HA 0.175 4.495 4.320 -0.000 0.000 0.194 67 K C 0.174 176.585 176.600 -0.315 0.000 1.023 67 K CA -0.300 55.842 56.287 -0.240 0.000 1.094 67 K CB 0.249 32.630 32.500 -0.198 0.000 0.841 67 K HN 0.153 nan 8.250 nan 0.000 0.523 68 L N 3.381 124.330 121.223 -0.458 0.000 2.540 68 L HA 0.042 4.382 4.340 -0.000 0.000 0.276 68 L C -2.165 174.583 176.870 -0.204 0.000 1.212 68 L CA -1.544 53.052 54.840 -0.407 0.000 0.893 68 L CB 0.405 42.223 42.059 -0.403 0.000 1.138 68 L HN -0.124 nan 8.230 nan 0.000 0.491 69 P HA -0.027 nan 4.420 nan 0.000 0.266 69 P C -0.798 176.468 177.300 -0.057 0.000 1.195 69 P CA -0.295 62.759 63.100 -0.076 0.000 0.768 69 P CB 0.400 32.070 31.700 -0.051 0.000 0.838 70 Q N 2.363 122.140 119.800 -0.039 0.000 2.304 70 Q HA 0.191 4.531 4.340 -0.000 0.000 0.315 70 Q C 1.343 177.334 176.000 -0.016 0.000 1.075 70 Q CA 2.027 57.817 55.803 -0.022 0.000 0.988 70 Q CB -0.846 27.883 28.738 -0.014 0.000 1.146 70 Q HN 0.780 nan 8.270 nan 0.000 0.383 71 G N 3.102 111.896 108.800 -0.011 0.000 2.225 71 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.254 71 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.254 71 G C -0.283 174.613 174.900 -0.007 0.000 0.988 71 G CA 0.247 45.343 45.100 -0.006 0.000 0.625 71 G HN 0.599 nan 8.290 nan 0.000 0.527 72 E N 0.636 120.827 120.200 -0.014 0.000 2.266 72 E HA 0.588 4.938 4.350 -0.000 0.000 0.277 72 E C -0.068 176.522 176.600 -0.018 0.000 1.018 72 E CA -0.289 56.108 56.400 -0.006 0.000 0.840 72 E CB 1.100 30.801 29.700 0.002 0.000 1.082 72 E HN 0.293 nan 8.360 nan 0.000 0.395 73 K N 1.193 121.583 120.400 -0.016 0.000 2.318 73 K HA 0.503 4.823 4.320 -0.000 0.000 0.249 73 K C -0.748 175.814 176.600 -0.063 0.000 0.942 73 K CA -0.800 55.467 56.287 -0.034 0.000 0.808 73 K CB 2.027 34.512 32.500 -0.025 0.000 1.189 73 K HN 0.332 nan 8.250 nan 0.000 0.428 74 V N -0.954 118.900 119.914 -0.100 0.000 3.046 74 V HA 0.619 4.739 4.120 -0.000 0.000 0.316 74 V C -0.452 175.533 176.094 -0.182 0.000 1.104 74 V CA -1.089 61.103 62.300 -0.180 0.000 1.006 74 V CB 1.579 33.263 31.823 -0.232 0.000 1.058 74 V HN 0.636 nan 8.190 nan 0.000 0.440 75 I N 2.637 123.047 120.570 -0.266 0.000 2.330 75 I HA 0.442 4.612 4.170 -0.000 0.000 0.289 75 I C -0.440 175.601 176.117 -0.126 0.000 1.001 75 I CA -0.318 60.868 61.300 -0.189 0.000 1.193 75 I CB 1.378 39.206 38.000 -0.287 0.000 1.345 75 I HN 0.486 nan 8.210 nan 0.000 0.461 76 I N 7.150 127.640 120.570 -0.132 0.000 2.325 76 I HA 0.242 4.412 4.170 -0.000 0.000 0.291 76 I C -0.317 175.673 176.117 -0.212 0.000 1.019 76 I CA -0.630 60.561 61.300 -0.182 0.000 1.302 76 I CB 1.245 39.144 38.000 -0.169 0.000 1.401 76 I HN 0.202 nan 8.210 nan 0.000 0.485 77 V N 5.678 125.431 119.914 -0.267 0.000 2.370 77 V HA 0.653 4.772 4.120 -0.000 0.000 0.283 77 V C 0.520 176.430 176.094 -0.307 0.000 1.023 77 V CA -0.449 61.667 62.300 -0.308 0.000 0.857 77 V CB 1.295 32.873 31.823 -0.409 0.000 0.985 77 V HN 0.906 nan 8.190 nan 0.000 0.443 78 G N 3.735 112.409 108.800 -0.210 0.000 2.566 78 G HA2 0.726 4.686 3.960 -0.000 0.000 0.311 78 G HA3 0.726 4.686 3.960 -0.000 0.000 0.311 78 G C -0.882 174.045 174.900 0.044 0.000 1.322 78 G CA -0.603 44.452 45.100 -0.075 0.000 0.969 78 G HN 0.803 nan 8.290 nan 0.000 0.490 79 E N 1.401 121.661 120.200 0.100 0.000 2.202 79 E HA 0.694 5.044 4.350 -0.000 0.000 0.272 79 E C 0.982 177.556 176.600 -0.043 0.000 0.951 79 E CA -0.061 56.333 56.400 -0.010 0.000 0.813 79 E CB 2.050 31.601 29.700 -0.248 0.000 1.151 79 E HN 1.222 nan 8.360 nan 0.000 0.398 80 A N 1.995 124.720 122.820 -0.157 0.000 5.172 80 A HA -0.385 3.935 4.320 -0.000 0.000 0.351 80 A C 1.729 179.483 177.584 0.283 0.000 1.659 80 A CA 1.842 53.756 52.037 -0.204 0.000 0.696 80 A CB -2.214 16.632 19.000 -0.257 0.000 1.492 80 A HN 0.950 nan 8.150 nan 0.000 0.407 81 C N 0.585 120.115 119.300 0.383 0.000 2.491 81 C HA 0.353 4.812 4.460 -0.000 0.000 0.277 81 C C 2.975 178.217 174.990 0.420 0.000 1.455 81 C CA 0.787 60.086 59.018 0.467 0.000 1.758 81 C CB -1.837 26.227 27.740 0.540 0.000 1.745 81 C HN 1.085 nan 8.230 nan 0.000 0.558 82 A N 0.911 123.920 122.820 0.314 0.000 2.216 82 A HA 0.164 4.484 4.320 -0.000 0.000 0.214 82 A C 2.288 179.981 177.584 0.183 0.000 1.160 82 A CA 1.394 53.581 52.037 0.250 0.000 0.725 82 A CB -0.694 18.370 19.000 0.108 0.000 0.784 82 A HN 0.553 nan 8.150 nan 0.000 0.472 83 G N -0.074 108.877 108.800 0.253 0.000 2.448 83 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.219 83 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.219 83 G C 1.404 176.411 174.900 0.178 0.000 1.127 83 G CA 0.962 46.269 45.100 0.346 0.000 0.766 83 G HN 0.480 nan 8.290 nan 0.000 0.552 84 L N 0.384 121.668 121.223 0.103 0.000 2.156 84 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 84 L C 2.611 179.503 176.870 0.036 0.000 1.095 84 L CA 0.560 55.359 54.840 -0.068 0.000 0.770 84 L CB -0.271 41.559 42.059 -0.382 0.000 0.914 84 L HN 0.153 nan 8.230 nan 0.000 0.439 85 N N 0.302 119.144 118.700 0.237 0.000 2.188 85 N HA -0.120 4.619 4.740 -0.000 0.000 0.184 85 N C 1.933 177.462 175.510 0.031 0.000 1.018 85 N CA 1.343 54.514 53.050 0.202 0.000 0.858 85 N CB -0.039 38.538 38.487 0.150 0.000 0.989 85 N HN 0.354 nan 8.380 nan 0.000 0.426 86 I N 1.453 122.003 120.570 -0.033 0.000 2.179 86 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 86 I C 2.484 178.545 176.117 -0.093 0.000 1.088 86 I CA 0.985 62.246 61.300 -0.065 0.000 1.357 86 I CB -0.344 37.567 38.000 -0.148 0.000 1.051 86 I HN 0.053 nan 8.210 nan 0.000 0.409 87 A N 1.004 123.589 122.820 -0.391 0.000 1.902 87 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 87 A C 2.289 179.494 177.584 -0.632 0.000 1.181 87 A CA 1.418 52.842 52.037 -1.023 0.000 0.623 87 A CB -0.795 16.809 19.000 -2.327 0.000 0.818 87 A HN 0.367 nan 8.150 nan 0.000 0.443 88 I N -0.217 120.177 120.570 -0.293 0.000 2.163 88 I HA -0.304 3.866 4.170 -0.000 0.000 0.243 88 I C 2.960 179.140 176.117 0.105 0.000 1.085 88 I CA 1.249 62.603 61.300 0.089 0.000 1.347 88 I CB -0.308 37.819 38.000 0.211 0.000 1.044 88 I HN 0.353 nan 8.210 nan 0.000 0.408 89 A N 0.460 123.340 122.820 0.102 0.000 1.930 89 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 89 A C 2.492 180.204 177.584 0.214 0.000 1.175 89 A CA 1.620 53.776 52.037 0.199 0.000 0.627 89 A CB -0.745 18.346 19.000 0.151 0.000 0.815 89 A HN 0.433 nan 8.150 nan 0.000 0.443 90 A N -0.239 122.664 122.820 0.139 0.000 1.969 90 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 90 A C 1.685 179.355 177.584 0.142 0.000 1.169 90 A CA 1.722 53.856 52.037 0.162 0.000 0.635 90 A CB -0.448 18.694 19.000 0.236 0.000 0.810 90 A HN 0.403 nan 8.150 nan 0.000 0.445 91 D N -0.628 119.851 120.400 0.131 0.000 2.264 91 D HA -0.052 4.588 4.640 -0.000 0.000 0.208 91 D C 2.138 178.442 176.300 0.007 0.000 0.966 91 D CA 0.826 54.892 54.000 0.111 0.000 0.864 91 D CB -0.099 40.803 40.800 0.169 0.000 0.933 91 D HN 0.480 nan 8.370 nan 0.000 0.499 92 R N -1.084 119.375 120.500 -0.068 0.000 2.175 92 R HA 0.071 4.411 4.340 -0.000 0.000 0.202 92 R C 0.494 176.413 176.300 -0.635 0.000 1.018 92 R CA 0.423 56.296 56.100 -0.380 0.000 1.029 92 R CB 0.407 30.403 30.300 -0.508 0.000 0.959 92 R HN 0.204 nan 8.270 nan 0.000 0.480 93 Y N -0.473 119.849 120.300 0.037 0.000 2.666 93 Y HA 0.142 4.692 4.550 -0.000 0.000 0.264 93 Y C 1.159 177.070 175.900 0.019 0.000 1.054 93 Y CA -0.602 57.510 58.100 0.020 0.000 1.121 93 Y CB 0.589 39.055 38.460 0.011 0.000 1.190 93 Y HN -0.210 nan 8.280 nan 0.000 0.587 94 V N 0.528 120.508 119.914 0.110 0.000 2.370 94 V HA -0.311 3.809 4.120 -0.000 0.000 0.252 94 V C 1.507 177.640 176.094 0.066 0.000 1.068 94 V CA 2.633 64.983 62.300 0.083 0.000 1.061 94 V CB 0.089 31.946 31.823 0.057 0.000 0.656 94 V HN 0.471 nan 8.190 nan 0.000 0.455 95 D N -0.712 119.727 120.400 0.065 0.000 2.363 95 D HA -0.038 4.602 4.640 -0.000 0.000 0.220 95 D C 1.844 178.168 176.300 0.040 0.000 0.994 95 D CA 0.645 54.672 54.000 0.045 0.000 0.890 95 D CB 0.003 40.826 40.800 0.039 0.000 0.906 95 D HN 0.550 nan 8.370 nan 0.000 0.530 96 K N 0.018 120.454 120.400 0.060 0.000 2.374 96 K HA 0.224 4.544 4.320 -0.000 0.000 0.196 96 K C 0.460 177.062 176.600 0.002 0.000 1.023 96 K CA 0.066 56.368 56.287 0.025 0.000 1.103 96 K CB 1.430 33.942 32.500 0.020 0.000 0.848 96 K HN 0.073 nan 8.250 nan 0.000 0.528 97 I N 0.939 121.516 120.570 0.012 0.000 2.382 97 I HA 0.136 4.306 4.170 -0.000 0.000 0.285 97 I C 0.951 177.048 176.117 -0.033 0.000 1.007 97 I CA -0.377 60.915 61.300 -0.013 0.000 1.142 97 I CB 1.767 39.777 38.000 0.016 0.000 1.289 97 I HN -0.027 nan 8.210 nan 0.000 0.453 98 A N 5.309 128.099 122.820 -0.050 0.000 1.930 98 A HA 0.423 4.743 4.320 -0.000 0.000 0.217 98 A C 1.043 178.569 177.584 -0.096 0.000 1.175 98 A CA 1.433 53.445 52.037 -0.042 0.000 0.627 98 A CB 0.032 19.015 19.000 -0.029 0.000 0.815 98 A HN 0.794 nan 8.150 nan 0.000 0.443 99 A N -2.743 120.014 122.820 -0.106 0.000 2.599 99 A HA 0.571 4.891 4.320 -0.000 0.000 0.294 99 A C -0.160 177.377 177.584 -0.080 0.000 1.055 99 A CA 0.013 51.956 52.037 -0.156 0.000 0.683 99 A CB 0.085 18.993 19.000 -0.153 0.000 1.278 99 A HN 1.195 nan 8.150 nan 0.000 0.412 100 G N -0.079 108.695 108.800 -0.044 0.000 2.372 100 G HA2 0.598 4.558 3.960 -0.000 0.000 0.323 100 G HA3 0.598 4.558 3.960 -0.000 0.000 0.323 100 G C -0.991 173.834 174.900 -0.125 0.000 1.152 100 G CA -0.440 44.590 45.100 -0.117 0.000 0.906 100 G HN 1.113 nan 8.290 nan 0.000 0.460 101 V N 2.079 121.836 119.914 -0.262 0.000 2.495 101 V HA 0.494 4.614 4.120 -0.000 0.000 0.298 101 V C -0.994 174.903 176.094 -0.328 0.000 1.031 101 V CA -0.674 61.564 62.300 -0.104 0.000 0.871 101 V CB 1.362 33.170 31.823 -0.025 0.000 0.988 101 V HN 0.592 nan 8.190 nan 0.000 0.432 102 F N 3.780 123.760 119.950 0.050 0.000 2.375 102 F HA 0.412 4.939 4.527 -0.000 0.000 0.361 102 F C 0.309 176.034 175.800 -0.125 0.000 1.117 102 F CA -0.421 57.567 58.000 -0.020 0.000 1.037 102 F CB 0.861 39.849 39.000 -0.020 0.000 1.192 102 F HN 0.527 nan 8.300 nan 0.000 0.452 103 H N 5.495 124.529 119.070 -0.060 0.000 2.661 103 H HA 0.220 4.776 4.556 -0.000 0.000 0.290 103 H C 0.047 175.265 175.328 -0.182 0.000 1.082 103 H CA -0.360 55.629 56.048 -0.097 0.000 1.234 103 H CB 0.314 30.064 29.762 -0.020 0.000 1.387 103 H HN 0.651 nan 8.280 nan 0.000 0.476 104 N N 2.810 121.375 118.700 -0.224 0.000 2.698 104 N HA -0.234 4.506 4.740 -0.000 0.000 0.258 104 N C -0.621 174.786 175.510 -0.171 0.000 0.978 104 N CA 1.144 54.108 53.050 -0.143 0.000 0.777 104 N CB -0.740 37.579 38.487 -0.280 0.000 0.907 104 N HN 0.556 nan 8.380 nan 0.000 0.543 105 S N -0.375 115.344 115.700 0.030 0.000 2.568 105 S HA 0.584 5.054 4.470 -0.000 0.000 0.302 105 S C -0.022 174.946 174.600 0.613 0.000 1.082 105 S CA -0.832 57.536 58.200 0.279 0.000 1.009 105 S CB 1.219 64.586 63.200 0.278 0.000 1.069 105 S HN 0.185 nan 8.310 nan 0.000 0.500 106 L N 2.979 124.653 121.223 0.752 0.000 2.490 106 L HA 0.313 4.653 4.340 -0.000 0.000 0.274 106 L C -0.317 176.829 176.870 0.460 0.000 1.201 106 L CA 0.482 55.699 54.840 0.628 0.000 0.869 106 L CB 0.475 42.854 42.059 0.533 0.000 1.123 106 L HN 0.640 nan 8.230 nan 0.000 0.484 107 L N 7.437 128.835 121.223 0.290 0.000 2.384 107 L HA 0.557 4.897 4.340 -0.000 0.000 0.261 107 L C -2.350 174.581 176.870 0.103 0.000 1.024 107 L CA -1.610 53.275 54.840 0.074 0.000 0.899 107 L CB 0.940 42.990 42.059 -0.015 0.000 1.243 107 L HN 0.417 nan 8.230 nan 0.000 0.449 108 P HA 0.243 nan 4.420 nan 0.000 0.270 108 P C -1.323 175.976 177.300 -0.001 0.000 1.223 108 P CA -0.069 63.094 63.100 0.105 0.000 0.785 108 P CB 0.597 32.277 31.700 -0.033 0.000 0.923 109 D N -1.541 118.817 120.400 -0.069 0.000 2.654 109 D HA 0.304 4.944 4.640 -0.000 0.000 0.255 109 D C 0.657 176.950 176.300 -0.012 0.000 1.101 109 D CA -0.533 53.151 54.000 -0.527 0.000 1.116 109 D CB -0.390 40.111 40.800 -0.498 0.000 1.348 109 D HN 0.320 nan 8.370 nan 0.000 0.609 110 T N -3.132 111.397 114.554 -0.041 0.000 3.040 110 T HA 0.067 4.417 4.350 -0.000 0.000 0.252 110 T C 1.784 176.494 174.700 0.017 0.000 1.064 110 T CA 0.260 62.426 62.100 0.110 0.000 1.110 110 T CB -0.427 68.527 68.868 0.143 0.000 0.921 110 T HN 0.162 nan 8.240 nan 0.000 0.480 111 V N 1.131 121.018 119.914 -0.045 0.000 2.515 111 V HA 0.039 4.159 4.120 -0.000 0.000 0.250 111 V C 0.959 176.864 176.094 -0.315 0.000 1.058 111 V CA 1.344 63.534 62.300 -0.183 0.000 1.064 111 V CB -0.540 31.150 31.823 -0.221 0.000 0.675 111 V HN 0.604 nan 8.190 nan 0.000 0.461 112 H N -1.833 117.137 119.070 -0.168 0.000 2.693 112 H HA 0.498 5.054 4.556 -0.000 0.000 0.348 112 H C 0.325 175.575 175.328 -0.131 0.000 1.222 112 H CA -0.218 55.676 56.048 -0.257 0.000 1.270 112 H CB 0.903 30.307 29.762 -0.596 0.000 1.798 112 H HN 0.083 nan 8.280 nan 0.000 0.592 113 S N 0.768 116.495 115.700 0.044 0.000 2.558 113 S HA -0.037 4.433 4.470 -0.000 0.000 0.287 113 S C -1.439 173.167 174.600 0.010 0.000 1.321 113 S CA -0.911 57.289 58.200 0.001 0.000 1.048 113 S CB 0.194 63.416 63.200 0.036 0.000 0.844 113 S HN 0.471 nan 8.310 nan 0.000 0.512 114 P HA -0.129 nan 4.420 nan 0.000 0.217 114 P C 1.308 178.636 177.300 0.046 0.000 1.148 114 P CA 1.606 64.602 63.100 -0.173 0.000 0.834 114 P CB -0.064 31.342 31.700 -0.489 0.000 0.783 115 S N -3.128 112.604 115.700 0.053 0.000 2.562 115 S HA -0.109 4.361 4.470 -0.000 0.000 0.221 115 S C 1.796 176.483 174.600 0.145 0.000 0.975 115 S CA -0.095 58.154 58.200 0.081 0.000 0.918 115 S CB -1.362 61.870 63.200 0.055 0.000 0.772 115 S HN 0.061 nan 8.310 nan 0.000 0.531 116 Y N 4.134 124.466 120.300 0.053 0.000 2.114 116 Y HA -0.251 4.299 4.550 -0.000 0.000 0.282 116 Y C 2.674 178.633 175.900 0.098 0.000 1.165 116 Y CA 2.079 60.211 58.100 0.053 0.000 1.148 116 Y CB -1.189 37.299 38.460 0.047 0.000 0.972 116 Y HN 0.506 nan 8.280 nan 0.000 0.504 117 T N -3.190 111.457 114.554 0.155 0.000 3.035 117 T HA -0.054 4.296 4.350 -0.000 0.000 0.268 117 T C 1.927 176.707 174.700 0.133 0.000 1.109 117 T CA 1.024 63.247 62.100 0.206 0.000 1.119 117 T CB -0.876 68.219 68.868 0.378 0.000 0.900 117 T HN 0.155 nan 8.240 nan 0.000 0.503 118 V N 1.462 121.413 119.914 0.062 0.000 2.346 118 V HA -0.079 4.041 4.120 -0.000 0.000 0.244 118 V C 2.719 178.760 176.094 -0.088 0.000 1.037 118 V CA 1.666 63.969 62.300 0.005 0.000 1.029 118 V CB -0.649 31.190 31.823 0.026 0.000 0.663 118 V HN 0.449 nan 8.190 nan 0.000 0.454 119 E N 0.048 120.191 120.200 -0.094 0.000 2.070 119 E HA -0.229 4.121 4.350 -0.000 0.000 0.197 119 E C 2.333 178.782 176.600 -0.251 0.000 1.004 119 E CA 1.285 57.599 56.400 -0.145 0.000 0.805 119 E CB -0.118 29.518 29.700 -0.107 0.000 0.744 119 E HN 0.380 nan 8.360 nan 0.000 0.451 120 K N 0.450 120.629 120.400 -0.368 0.000 2.148 120 K HA -0.102 4.218 4.320 -0.000 0.000 0.204 120 K C 2.175 178.484 176.600 -0.485 0.000 1.050 120 K CA 0.551 56.544 56.287 -0.489 0.000 0.942 120 K CB -0.309 31.719 32.500 -0.787 0.000 0.724 120 K HN 0.246 nan 8.250 nan 0.000 0.446 121 L N 0.954 121.800 121.223 -0.628 0.000 2.027 121 L HA -0.130 4.210 4.340 -0.000 0.000 0.206 121 L C 2.127 178.752 176.870 -0.408 0.000 1.074 121 L CA 1.244 55.461 54.840 -1.038 0.000 0.745 121 L CB -0.268 41.305 42.059 -0.812 0.000 0.898 121 L HN 0.145 nan 8.230 nan 0.000 0.433 122 L N -0.569 120.541 121.223 -0.189 0.000 2.275 122 L HA -0.187 4.153 4.340 -0.000 0.000 0.215 122 L C 2.433 179.267 176.870 -0.061 0.000 1.119 122 L CA 0.757 55.588 54.840 -0.015 0.000 0.790 122 L CB -0.421 41.602 42.059 -0.061 0.000 0.919 122 L HN 0.392 nan 8.230 nan 0.000 0.443 123 E N 0.387 120.494 120.200 -0.155 0.000 2.046 123 E HA -0.183 4.167 4.350 -0.000 0.000 0.190 123 E C 2.286 178.812 176.600 -0.124 0.000 0.982 123 E CA 1.501 57.812 56.400 -0.149 0.000 0.800 123 E CB 0.173 29.749 29.700 -0.207 0.000 0.756 123 E HN 0.503 nan 8.360 nan 0.000 0.449 124 S N -0.449 115.158 115.700 -0.155 0.000 2.428 124 S HA -0.102 4.368 4.470 -0.000 0.000 0.230 124 S C 0.657 175.272 174.600 0.024 0.000 1.014 124 S CA 0.298 58.453 58.200 -0.074 0.000 0.957 124 S CB 0.037 63.186 63.200 -0.086 0.000 0.784 124 S HN 0.257 nan 8.310 nan 0.000 0.499 125 F N 3.061 122.926 119.950 -0.141 0.000 2.931 125 F HA 0.451 4.978 4.527 -0.000 0.000 0.375 125 F C -2.565 173.287 175.800 0.087 0.000 1.243 125 F CA -2.042 55.905 58.000 -0.088 0.000 1.206 125 F CB 1.835 40.710 39.000 -0.209 0.000 1.643 125 F HN -0.103 nan 8.300 nan 0.000 0.593 126 P HA -0.003 nan 4.420 nan 0.000 0.230 126 P C -0.221 177.127 177.300 0.080 0.000 1.168 126 P CA 0.751 63.853 63.100 0.005 0.000 0.793 126 P CB 0.430 32.088 31.700 -0.070 0.000 0.851 127 D N -0.674 119.627 120.400 -0.166 0.000 2.414 127 D HA 0.148 4.788 4.640 -0.000 0.000 0.232 127 D C -0.602 175.700 176.300 0.003 0.000 1.070 127 D CA -0.651 53.333 54.000 -0.027 0.000 0.839 127 D CB 0.252 40.964 40.800 -0.147 0.000 1.079 127 D HN -0.168 nan 8.370 nan 0.000 0.521 128 W N 4.626 125.963 121.300 0.061 0.000 3.391 128 W HA 0.295 4.955 4.660 -0.000 0.000 0.372 128 W C 1.349 177.961 176.519 0.155 0.000 1.171 128 W CA -0.434 57.052 57.345 0.236 0.000 1.862 128 W CB -0.345 29.289 29.460 0.291 0.000 1.048 128 W HN 0.506 nan 8.180 nan 0.000 0.726 129 R N 0.330 120.966 120.500 0.226 0.000 3.951 129 R HA -0.307 4.033 4.340 -0.000 0.000 0.335 129 R C 0.997 177.370 176.300 0.122 0.000 0.258 129 R CA 2.203 58.384 56.100 0.135 0.000 1.115 129 R CB -1.782 28.590 30.300 0.121 0.000 0.967 129 R HN 0.220 nan 8.270 nan 0.000 0.574 130 D N 1.871 122.333 120.400 0.102 0.000 2.328 130 D HA 0.039 4.679 4.640 -0.000 0.000 0.226 130 D C -0.079 176.230 176.300 0.014 0.000 1.066 130 D CA 0.310 54.340 54.000 0.051 0.000 0.861 130 D CB -0.197 40.628 40.800 0.040 0.000 0.912 130 D HN 0.239 nan 8.370 nan 0.000 0.521 131 T N 1.241 115.825 114.554 0.049 0.000 2.934 131 T HA 0.092 4.442 4.350 -0.000 0.000 0.306 131 T C 0.261 174.759 174.700 -0.337 0.000 1.042 131 T CA 0.225 62.274 62.100 -0.084 0.000 1.145 131 T CB 1.004 69.886 68.868 0.024 0.000 0.982 131 T HN 0.138 nan 8.240 nan 0.000 0.544 132 E N 0.961 120.911 120.200 -0.416 0.000 2.212 132 E HA 0.501 4.851 4.350 -0.000 0.000 0.270 132 E C -1.144 174.888 176.600 -0.947 0.000 0.956 132 E CA -0.683 55.389 56.400 -0.547 0.000 0.825 132 E CB 1.248 30.734 29.700 -0.356 0.000 1.167 132 E HN 0.550 nan 8.360 nan 0.000 0.400 133 Y N 0.471 120.355 120.300 -0.693 0.000 2.524 133 Y HA 0.592 5.142 4.550 -0.000 0.000 0.344 133 Y C -0.605 174.663 175.900 -1.053 0.000 1.012 133 Y CA -0.741 56.981 58.100 -0.630 0.000 1.068 133 Y CB 1.185 39.450 38.460 -0.325 0.000 1.249 133 Y HN 0.396 nan 8.280 nan 0.000 0.468 134 F N -1.087 118.952 119.950 0.148 0.000 2.685 134 F HA 0.742 5.269 4.527 -0.000 0.000 0.315 134 F C -0.468 175.382 175.800 0.082 0.000 1.126 134 F CA -1.104 56.952 58.000 0.094 0.000 0.950 134 F CB 2.126 41.175 39.000 0.081 0.000 1.360 134 F HN 0.372 nan 8.300 nan 0.000 0.469 135 T N -0.804 113.914 114.554 0.274 0.000 2.900 135 T HA 0.843 5.193 4.350 -0.000 0.000 0.303 135 T C -1.264 173.577 174.700 0.235 0.000 1.142 135 T CA -0.792 61.393 62.100 0.141 0.000 1.007 135 T CB 2.162 71.046 68.868 0.027 0.000 1.156 135 T HN 0.750 nan 8.240 nan 0.000 0.490 136 F N -1.492 118.490 119.950 0.053 0.000 2.664 136 F HA 0.835 5.362 4.527 -0.000 0.000 0.317 136 F C -0.837 174.991 175.800 0.047 0.000 1.108 136 F CA -1.204 56.826 58.000 0.049 0.000 0.957 136 F CB 1.024 40.053 39.000 0.047 0.000 1.365 136 F HN 0.566 nan 8.300 nan 0.000 0.475 137 T N 2.505 117.169 114.554 0.183 0.000 2.767 137 T HA 0.322 4.672 4.350 -0.000 0.000 0.284 137 T C -0.132 174.697 174.700 0.214 0.000 0.973 137 T CA -0.717 61.425 62.100 0.071 0.000 0.996 137 T CB 0.643 69.561 68.868 0.083 0.000 0.927 137 T HN 0.793 nan 8.240 nan 0.000 0.456 138 N N 2.953 121.716 118.700 0.105 0.000 2.366 138 N HA 0.128 4.867 4.740 -0.000 0.000 0.277 138 N C 1.353 176.972 175.510 0.180 0.000 1.275 138 N CA -1.023 52.180 53.050 0.255 0.000 0.964 138 N CB 0.218 38.826 38.487 0.201 0.000 1.167 138 N HN 0.684 nan 8.380 nan 0.000 0.568 139 I N -4.278 116.393 120.570 0.168 0.000 2.916 139 I HA -0.061 4.109 4.170 -0.000 0.000 0.267 139 I C 0.563 176.729 176.117 0.082 0.000 1.263 139 I CA 1.111 62.480 61.300 0.114 0.000 1.471 139 I CB -0.872 37.186 38.000 0.097 0.000 1.089 139 I HN 0.570 nan 8.210 nan 0.000 0.468 140 T N -2.208 112.393 114.554 0.078 0.000 3.134 140 T HA 0.575 4.925 4.350 -0.000 0.000 0.260 140 T C 1.329 176.056 174.700 0.045 0.000 1.027 140 T CA 0.148 62.281 62.100 0.055 0.000 0.913 140 T CB 0.611 69.509 68.868 0.050 0.000 1.046 140 T HN 0.620 nan 8.240 nan 0.000 0.553 141 G N 1.274 110.103 108.800 0.048 0.000 2.213 141 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.236 141 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.236 141 G C -0.164 174.744 174.900 0.013 0.000 0.991 141 G CA -0.320 44.799 45.100 0.032 0.000 0.629 141 G HN 0.579 nan 8.290 nan 0.000 0.517 142 E N 1.327 121.532 120.200 0.009 0.000 2.383 142 E HA 0.508 4.857 4.350 -0.000 0.000 0.264 142 E C 0.290 176.845 176.600 -0.075 0.000 1.050 142 E CA 0.448 56.836 56.400 -0.020 0.000 0.896 142 E CB 0.669 30.365 29.700 -0.007 0.000 0.982 142 E HN 0.126 nan 8.360 nan 0.000 0.424 143 T N 3.615 118.111 114.554 -0.096 0.000 2.749 143 T HA 0.290 4.639 4.350 -0.000 0.000 0.295 143 T C -0.044 174.506 174.700 -0.251 0.000 0.936 143 T CA -0.477 61.528 62.100 -0.159 0.000 1.060 143 T CB 0.182 68.991 68.868 -0.099 0.000 0.904 143 T HN 0.193 nan 8.240 nan 0.000 0.500 144 I N 3.499 123.771 120.570 -0.497 0.000 2.377 144 I HA 0.266 4.436 4.170 -0.000 0.000 0.293 144 I C 0.756 176.609 176.117 -0.440 0.000 0.987 144 I CA -0.578 60.367 61.300 -0.591 0.000 1.185 144 I CB 1.467 38.797 38.000 -1.116 0.000 1.341 144 I HN 0.509 nan 8.210 nan 0.000 0.455 145 T N 5.357 119.749 114.554 -0.271 0.000 2.771 145 T HA 0.455 4.805 4.350 -0.000 0.000 0.291 145 T C 0.530 175.193 174.700 -0.060 0.000 0.954 145 T CA -0.402 61.627 62.100 -0.117 0.000 1.045 145 T CB 0.932 69.729 68.868 -0.118 0.000 0.917 145 T HN 0.755 nan 8.240 nan 0.000 0.484 146 T N 0.945 115.576 114.554 0.127 0.000 2.949 146 T HA 0.845 5.195 4.350 -0.000 0.000 0.287 146 T C -0.298 174.573 174.700 0.286 0.000 1.034 146 T CA -1.155 61.055 62.100 0.183 0.000 1.018 146 T CB 1.371 70.400 68.868 0.270 0.000 1.135 146 T HN 0.695 nan 8.240 nan 0.000 0.532 147 M N -0.345 119.385 119.600 0.217 0.000 2.575 147 M HA 0.656 5.136 4.480 -0.000 0.000 0.284 147 M C -1.394 175.017 176.300 0.185 0.000 1.253 147 M CA -1.054 54.295 55.300 0.082 0.000 0.861 147 M CB 2.620 35.152 32.600 -0.114 0.000 1.733 147 M HN 0.649 nan 8.290 nan 0.000 0.462 148 K N 2.843 123.348 120.400 0.174 0.000 2.483 148 K HA 0.565 4.885 4.320 -0.000 0.000 0.256 148 K C -1.439 175.204 176.600 0.072 0.000 0.961 148 K CA -0.560 55.824 56.287 0.162 0.000 0.873 148 K CB 1.235 33.878 32.500 0.239 0.000 1.107 148 K HN 0.881 nan 8.250 nan 0.000 0.432 149 L N 3.189 124.501 121.223 0.147 0.000 2.540 149 L HA 0.100 4.440 4.340 -0.000 0.000 0.276 149 L C 1.144 178.117 176.870 0.172 0.000 1.212 149 L CA -0.098 54.869 54.840 0.211 0.000 0.893 149 L CB 0.262 42.512 42.059 0.318 0.000 1.138 149 L HN 0.757 nan 8.230 nan 0.000 0.491 150 G N 1.655 110.547 108.800 0.153 0.000 2.483 150 G HA2 0.174 4.134 3.960 -0.000 0.000 0.248 150 G HA3 0.174 4.134 3.960 -0.000 0.000 0.248 150 G C 0.514 175.601 174.900 0.313 0.000 1.248 150 G CA -0.497 44.663 45.100 0.100 0.000 0.838 150 G HN 0.495 nan 8.290 nan 0.000 0.566 151 F N 1.288 121.304 119.950 0.110 0.000 2.293 151 F HA -0.041 4.486 4.527 -0.000 0.000 0.300 151 F C 2.660 178.570 175.800 0.183 0.000 1.086 151 F CA 0.124 58.221 58.000 0.162 0.000 1.375 151 F CB -0.740 38.335 39.000 0.125 0.000 1.045 151 F HN 0.212 nan 8.300 nan 0.000 0.516 152 V N -0.090 119.997 119.914 0.289 0.000 2.358 152 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 152 V C 2.447 178.634 176.094 0.156 0.000 1.047 152 V CA 1.256 63.658 62.300 0.169 0.000 1.035 152 V CB -0.791 31.103 31.823 0.119 0.000 0.658 152 V HN 0.244 nan 8.190 nan 0.000 0.452 153 L N -0.584 120.752 121.223 0.188 0.000 2.012 153 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 153 L C 2.224 179.217 176.870 0.205 0.000 1.073 153 L CA 1.902 56.847 54.840 0.175 0.000 0.748 153 L CB -0.518 41.660 42.059 0.199 0.000 0.891 153 L HN 0.167 nan 8.230 nan 0.000 0.431 154 L N -0.453 120.955 121.223 0.309 0.000 2.012 154 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 154 L C 2.766 179.835 176.870 0.332 0.000 1.073 154 L CA 1.721 56.814 54.840 0.422 0.000 0.748 154 L CB -0.963 41.356 42.059 0.433 0.000 0.891 154 L HN 0.320 nan 8.230 nan 0.000 0.431 155 R N 0.054 120.593 120.500 0.065 0.000 2.066 155 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 155 R C 2.146 178.375 176.300 -0.118 0.000 1.131 155 R CA 1.731 57.592 56.100 -0.398 0.000 0.955 155 R CB -0.335 29.584 30.300 -0.635 0.000 0.851 155 R HN 0.512 nan 8.270 nan 0.000 0.432 156 E N -1.174 119.016 120.200 -0.017 0.000 2.216 156 E HA 0.025 4.374 4.350 -0.000 0.000 0.192 156 E C 1.416 178.033 176.600 0.028 0.000 0.973 156 E CA 0.950 57.353 56.400 0.004 0.000 0.851 156 E CB 0.097 29.809 29.700 0.021 0.000 0.804 156 E HN 0.408 nan 8.360 nan 0.000 0.477 157 N N -0.261 118.462 118.700 0.038 0.000 2.499 157 N HA 0.028 4.768 4.740 -0.000 0.000 0.182 157 N C 1.367 176.827 175.510 -0.084 0.000 1.034 157 N CA 0.330 53.355 53.050 -0.042 0.000 0.882 157 N CB 0.312 38.730 38.487 -0.115 0.000 1.125 157 N HN -0.064 nan 8.380 nan 0.000 0.436 158 L N -0.921 120.319 121.223 0.028 0.000 2.189 158 L HA 0.219 4.559 4.340 -0.000 0.000 0.199 158 L C 0.321 177.183 176.870 -0.014 0.000 1.074 158 L CA 1.142 55.998 54.840 0.027 0.000 0.783 158 L CB -0.157 42.044 42.059 0.236 0.000 0.955 158 L HN 0.077 nan 8.230 nan 0.000 0.460 159 F N -0.513 119.502 119.950 0.109 0.000 2.819 159 F HA 0.150 4.677 4.527 -0.000 0.000 0.294 159 F C 1.853 177.663 175.800 0.017 0.000 1.166 159 F CA -0.178 57.883 58.000 0.102 0.000 1.374 159 F CB -1.136 37.978 39.000 0.190 0.000 0.956 159 F HN -0.060 nan 8.300 nan 0.000 0.509 160 T N -0.482 114.138 114.554 0.109 0.000 2.624 160 T HA -0.268 4.082 4.350 -0.000 0.000 0.266 160 T C 1.791 176.512 174.700 0.035 0.000 1.050 160 T CA 1.626 63.752 62.100 0.043 0.000 1.163 160 T CB -0.040 68.841 68.868 0.023 0.000 0.861 160 T HN 0.103 nan 8.240 nan 0.000 0.443 161 K N 0.047 120.475 120.400 0.046 0.000 2.414 161 K HA 0.300 4.620 4.320 -0.000 0.000 0.204 161 K C 0.157 176.797 176.600 0.067 0.000 1.026 161 K CA -0.133 56.177 56.287 0.039 0.000 1.108 161 K CB -0.040 32.471 32.500 0.018 0.000 0.855 161 K HN 0.350 nan 8.250 nan 0.000 0.517 162 C N 2.368 121.744 119.300 0.125 0.000 2.595 162 C HA 0.210 4.670 4.460 -0.000 0.000 0.384 162 C C 1.497 176.576 174.990 0.148 0.000 1.289 162 C CA -0.586 58.539 59.018 0.179 0.000 2.372 162 C CB 0.719 28.679 27.740 0.366 0.000 2.593 162 C HN 0.521 nan 8.230 nan 0.000 0.639 163 T N -0.316 114.321 114.554 0.138 0.000 2.802 163 T HA 0.062 4.411 4.350 -0.000 0.000 0.305 163 T C 0.705 175.482 174.700 0.128 0.000 1.053 163 T CA -0.129 62.035 62.100 0.106 0.000 1.058 163 T CB 0.454 69.375 68.868 0.088 0.000 0.988 163 T HN 0.646 nan 8.240 nan 0.000 0.539 164 D N 1.570 122.029 120.400 0.098 0.000 2.144 164 D HA -0.015 4.625 4.640 -0.000 0.000 0.199 164 D C 2.343 178.685 176.300 0.069 0.000 0.984 164 D CA 1.655 55.721 54.000 0.111 0.000 0.834 164 D CB -0.963 39.880 40.800 0.072 0.000 0.955 164 D HN 0.824 nan 8.370 nan 0.000 0.465 165 G N 0.779 109.605 108.800 0.042 0.000 2.432 165 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 165 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 165 G C 1.561 176.464 174.900 0.005 0.000 1.135 165 G CA 0.476 45.578 45.100 0.004 0.000 0.767 165 G HN 0.144 nan 8.290 nan 0.000 0.550 166 E N -0.170 120.085 120.200 0.091 0.000 2.072 166 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 166 E C 2.040 178.655 176.600 0.025 0.000 0.982 166 E CA 0.532 57.025 56.400 0.155 0.000 0.803 166 E CB -0.450 29.424 29.700 0.291 0.000 0.755 166 E HN 0.530 nan 8.360 nan 0.000 0.453 167 Y N 2.126 122.361 120.300 -0.109 0.000 2.181 167 Y HA -0.198 4.352 4.550 -0.000 0.000 0.288 167 Y C 2.285 177.943 175.900 -0.404 0.000 1.146 167 Y CA 1.917 59.815 58.100 -0.336 0.000 1.164 167 Y CB -0.121 38.234 38.460 -0.175 0.000 0.982 167 Y HN -0.029 nan 8.280 nan 0.000 0.515 168 E N 0.461 120.359 120.200 -0.502 0.000 2.072 168 E HA -0.176 4.173 4.350 -0.000 0.000 0.191 168 E C 2.355 178.630 176.600 -0.542 0.000 0.985 168 E CA 1.335 57.390 56.400 -0.574 0.000 0.801 168 E CB -0.736 28.780 29.700 -0.306 0.000 0.750 168 E HN 0.561 nan 8.360 nan 0.000 0.452 169 L N -0.114 120.860 121.223 -0.415 0.000 2.012 169 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 169 L C 2.217 178.684 176.870 -0.672 0.000 1.073 169 L CA 1.885 56.453 54.840 -0.454 0.000 0.748 169 L CB -0.783 41.085 42.059 -0.318 0.000 0.891 169 L HN 0.306 nan 8.230 nan 0.000 0.431 170 A N 0.207 122.618 122.820 -0.682 0.000 1.892 170 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 170 A C 2.202 179.355 177.584 -0.719 0.000 1.188 170 A CA 2.147 53.737 52.037 -0.745 0.000 0.631 170 A CB -0.478 17.942 19.000 -0.968 0.000 0.822 170 A HN 0.500 nan 8.150 nan 0.000 0.447 171 K N -0.991 118.890 120.400 -0.865 0.000 2.147 171 K HA -0.028 4.292 4.320 -0.000 0.000 0.205 171 K C 1.928 178.193 176.600 -0.559 0.000 1.049 171 K CA 1.533 57.280 56.287 -0.899 0.000 0.936 171 K CB -0.271 31.420 32.500 -1.347 0.000 0.722 171 K HN 0.518 nan 8.250 nan 0.000 0.446 172 M N 0.505 119.786 119.600 -0.531 0.000 2.394 172 M HA -0.097 4.383 4.480 -0.000 0.000 0.264 172 M C 1.630 177.702 176.300 -0.380 0.000 1.073 172 M CA 1.080 56.144 55.300 -0.393 0.000 1.111 172 M CB 0.326 32.699 32.600 -0.378 0.000 1.401 172 M HN 0.052 nan 8.290 nan 0.000 0.448 173 V N -4.857 114.743 119.914 -0.524 0.000 3.398 173 V HA 0.303 4.423 4.120 -0.000 0.000 0.298 173 V C 0.340 176.242 176.094 -0.320 0.000 1.496 173 V CA -0.593 61.402 62.300 -0.508 0.000 1.044 173 V CB -0.284 31.002 31.823 -0.895 0.000 0.880 173 V HN 0.197 nan 8.190 nan 0.000 0.443 174 M N 2.386 121.846 119.600 -0.233 0.000 2.245 174 M HA 0.442 4.922 4.480 -0.000 0.000 0.344 174 M C 0.181 176.504 176.300 0.038 0.000 1.170 174 M CA 0.826 56.120 55.300 -0.011 0.000 1.135 174 M CB 0.158 32.759 32.600 0.001 0.000 1.574 174 M HN 0.384 nan 8.290 nan 0.000 0.452 175 R N 2.465 123.023 120.500 0.096 0.000 2.912 175 R HA 0.516 4.856 4.340 -0.000 0.000 0.262 175 R C -0.679 175.682 176.300 0.101 0.000 1.057 175 R CA -1.199 54.950 56.100 0.080 0.000 0.981 175 R CB 1.501 31.856 30.300 0.093 0.000 1.201 175 R HN 0.592 nan 8.270 nan 0.000 0.484 176 K N 0.143 120.580 120.400 0.062 0.000 2.319 176 K HA 0.279 4.599 4.320 -0.000 0.000 0.265 176 K C 0.148 176.811 176.600 0.105 0.000 1.000 176 K CA 0.158 56.488 56.287 0.071 0.000 0.943 176 K CB 0.871 33.370 32.500 -0.000 0.000 0.950 176 K HN 0.738 nan 8.250 nan 0.000 0.485 177 G N -0.419 108.444 108.800 0.105 0.000 2.727 177 G HA2 0.487 4.447 3.960 -0.000 0.000 0.289 177 G HA3 0.487 4.447 3.960 -0.000 0.000 0.289 177 G C -1.545 173.340 174.900 -0.024 0.000 1.418 177 G CA -0.396 44.741 45.100 0.061 0.000 0.818 177 G HN 0.436 nan 8.290 nan 0.000 0.486 178 S N -1.566 114.035 115.700 -0.164 0.000 2.537 178 S HA 0.435 4.905 4.470 -0.000 0.000 0.270 178 S C 0.494 175.006 174.600 -0.148 0.000 1.142 178 S CA -0.659 57.346 58.200 -0.324 0.000 0.870 178 S CB 1.490 64.145 63.200 -0.909 0.000 1.112 178 S HN 0.484 nan 8.310 nan 0.000 0.466 179 L N 2.848 124.045 121.223 -0.043 0.000 2.418 179 L HA 0.338 4.678 4.340 -0.000 0.000 0.218 179 L C 0.190 177.288 176.870 0.381 0.000 1.125 179 L CA 0.279 55.247 54.840 0.214 0.000 0.835 179 L CB -0.439 41.664 42.059 0.075 0.000 0.953 179 L HN 0.858 nan 8.230 nan 0.000 0.454 180 F N 0.425 120.476 119.950 0.168 0.000 3.019 180 F HA -0.366 4.161 4.527 -0.000 0.000 0.259 180 F C 1.855 177.714 175.800 0.099 0.000 0.976 180 F CA 0.949 59.033 58.000 0.141 0.000 0.876 180 F CB -1.802 37.349 39.000 0.252 0.000 0.784 180 F HN 0.261 nan 8.300 nan 0.000 0.786 181 Q N 1.174 121.052 119.800 0.130 0.000 2.020 181 Q HA -0.269 4.071 4.340 -0.000 0.000 0.202 181 Q C 2.121 178.156 176.000 0.059 0.000 0.982 181 Q CA 2.253 58.100 55.803 0.074 0.000 0.838 181 Q CB -0.139 28.599 28.738 -0.001 0.000 0.899 181 Q HN 0.848 nan 8.270 nan 0.000 0.423 182 N N -1.222 117.498 118.700 0.033 0.000 2.223 182 N HA -0.141 4.599 4.740 -0.000 0.000 0.185 182 N C 1.611 177.153 175.510 0.052 0.000 1.016 182 N CA 1.207 54.270 53.050 0.022 0.000 0.863 182 N CB -0.159 38.323 38.487 -0.008 0.000 0.983 182 N HN 0.013 nan 8.380 nan 0.000 0.429 183 V N 1.167 121.147 119.914 0.109 0.000 2.488 183 V HA -0.092 4.028 4.120 -0.000 0.000 0.246 183 V C 2.385 178.529 176.094 0.085 0.000 1.046 183 V CA 1.022 63.391 62.300 0.115 0.000 1.053 183 V CB -0.529 31.414 31.823 0.201 0.000 0.679 183 V HN 0.327 nan 8.190 nan 0.000 0.458 184 L N 0.317 121.602 121.223 0.103 0.000 2.079 184 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 184 L C 2.740 179.608 176.870 -0.003 0.000 1.081 184 L CA 1.589 56.454 54.840 0.042 0.000 0.752 184 L CB -0.787 41.302 42.059 0.049 0.000 0.896 184 L HN 0.378 nan 8.230 nan 0.000 0.433 185 A N -0.887 121.943 122.820 0.017 0.000 1.978 185 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 185 A C 2.153 179.731 177.584 -0.009 0.000 1.170 185 A CA 1.381 53.422 52.037 0.006 0.000 0.636 185 A CB -0.287 18.720 19.000 0.012 0.000 0.810 185 A HN 0.392 nan 8.150 nan 0.000 0.448 186 Q N -0.796 119.002 119.800 -0.004 0.000 2.425 186 Q HA 0.076 4.416 4.340 -0.000 0.000 0.204 186 Q C 0.891 176.872 176.000 -0.031 0.000 0.933 186 Q CA 0.216 56.012 55.803 -0.012 0.000 0.939 186 Q CB -0.055 28.685 28.738 0.003 0.000 1.044 186 Q HN 0.637 nan 8.270 nan 0.000 0.513 187 R N 2.218 122.687 120.500 -0.053 0.000 2.441 187 R HA 0.195 4.535 4.340 -0.000 0.000 0.284 187 R C -2.218 173.999 176.300 -0.139 0.000 1.070 187 R CA -1.664 54.383 56.100 -0.089 0.000 1.047 187 R CB 0.565 30.797 30.300 -0.114 0.000 1.016 187 R HN -0.086 nan 8.270 nan 0.000 0.477 188 P HA 0.005 nan 4.420 nan 0.000 0.269 188 P C -0.977 176.172 177.300 -0.251 0.000 1.209 188 P CA 0.201 63.219 63.100 -0.137 0.000 0.776 188 P CB 0.611 32.262 31.700 -0.082 0.000 0.876 189 K N 1.605 121.880 120.400 -0.209 0.000 2.336 189 K HA 0.156 4.476 4.320 -0.000 0.000 0.262 189 K C 0.300 176.772 176.600 -0.214 0.000 0.992 189 K CA -0.040 56.090 56.287 -0.262 0.000 0.927 189 K CB -0.051 32.380 32.500 -0.114 0.000 0.956 189 K HN 0.273 nan 8.250 nan 0.000 0.495 190 F N 0.938 120.899 119.950 0.017 0.000 2.506 190 F HA 0.007 4.534 4.527 -0.000 0.000 0.351 190 F C 1.451 177.308 175.800 0.096 0.000 1.136 190 F CA -0.392 57.638 58.000 0.050 0.000 1.298 190 F CB 0.232 39.247 39.000 0.024 0.000 1.145 190 F HN 0.476 nan 8.300 nan 0.000 0.593 191 T N -0.770 113.964 114.554 0.300 0.000 2.913 191 T HA 0.213 4.563 4.350 -0.000 0.000 0.287 191 T C 0.880 175.698 174.700 0.197 0.000 1.008 191 T CA -0.793 61.418 62.100 0.184 0.000 1.067 191 T CB 1.274 70.218 68.868 0.127 0.000 0.996 191 T HN 0.554 nan 8.240 nan 0.000 0.513 192 E N 1.437 121.712 120.200 0.125 0.000 2.107 192 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 192 E C 2.052 178.696 176.600 0.073 0.000 0.982 192 E CA 1.275 57.733 56.400 0.096 0.000 0.809 192 E CB -0.131 29.606 29.700 0.062 0.000 0.756 192 E HN 0.936 nan 8.360 nan 0.000 0.459 193 K N 0.241 120.680 120.400 0.065 0.000 2.288 193 K HA 0.019 4.338 4.320 -0.000 0.000 0.201 193 K C 1.867 178.503 176.600 0.060 0.000 1.048 193 K CA 1.354 57.669 56.287 0.048 0.000 0.956 193 K CB -0.045 32.477 32.500 0.036 0.000 0.746 193 K HN 0.032 nan 8.250 nan 0.000 0.461 194 G N 0.622 109.480 108.800 0.098 0.000 2.600 194 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.225 194 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.225 194 G C 1.038 176.029 174.900 0.152 0.000 1.623 194 G CA 0.166 45.335 45.100 0.114 0.000 0.903 194 G HN 0.261 nan 8.290 nan 0.000 0.574 195 Y N 2.090 122.434 120.300 0.073 0.000 2.145 195 Y HA -0.022 4.528 4.550 -0.000 0.000 0.286 195 Y C 2.697 178.661 175.900 0.107 0.000 1.145 195 Y CA 1.810 59.948 58.100 0.063 0.000 1.148 195 Y CB -0.671 37.794 38.460 0.008 0.000 0.981 195 Y HN 0.156 nan 8.280 nan 0.000 0.507 196 G N -1.042 107.771 108.800 0.022 0.000 2.462 196 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.220 196 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.220 196 G C 1.704 176.559 174.900 -0.075 0.000 1.121 196 G CA 1.345 46.423 45.100 -0.036 0.000 0.758 196 G HN 0.552 nan 8.290 nan 0.000 0.559 197 S N -0.068 115.607 115.700 -0.043 0.000 2.524 197 S HA 0.239 4.709 4.470 -0.000 0.000 0.216 197 S C 1.189 175.743 174.600 -0.077 0.000 0.987 197 S CA -0.188 57.983 58.200 -0.049 0.000 0.909 197 S CB -0.378 62.814 63.200 -0.013 0.000 0.781 197 S HN 0.570 nan 8.310 nan 0.000 0.521 198 I N -0.416 120.101 120.570 -0.089 0.000 2.779 198 I HA 0.407 4.577 4.170 -0.000 0.000 0.285 198 I C -0.081 175.947 176.117 -0.149 0.000 1.134 198 I CA -0.895 60.350 61.300 -0.091 0.000 1.398 198 I CB 0.565 38.551 38.000 -0.022 0.000 1.404 198 I HN -0.231 nan 8.210 nan 0.000 0.587 199 K N 4.499 124.762 120.400 -0.228 0.000 2.326 199 K HA 0.309 4.629 4.320 -0.000 0.000 0.275 199 K C -0.742 175.753 176.600 -0.175 0.000 1.018 199 K CA -0.011 56.072 56.287 -0.342 0.000 0.962 199 K CB 0.601 32.578 32.500 -0.873 0.000 0.953 199 K HN 0.620 nan 8.250 nan 0.000 0.475 200 K N 1.484 121.848 120.400 -0.060 0.000 2.507 200 K HA 0.376 4.696 4.320 -0.000 0.000 0.252 200 K C -1.027 175.716 176.600 0.238 0.000 0.943 200 K CA -0.700 55.694 56.287 0.178 0.000 0.808 200 K CB 1.988 34.528 32.500 0.067 0.000 1.142 200 K HN 0.152 nan 8.250 nan 0.000 0.426 201 V N 3.384 123.533 119.914 0.390 0.000 2.495 201 V HA 0.312 4.432 4.120 -0.000 0.000 0.298 201 V C -1.285 175.120 176.094 0.517 0.000 1.031 201 V CA -0.896 61.655 62.300 0.418 0.000 0.871 201 V CB 1.287 33.346 31.823 0.392 0.000 0.988 201 V HN 0.647 nan 8.190 nan 0.000 0.432 202 Y N 5.592 126.095 120.300 0.339 0.000 2.328 202 Y HA 0.675 5.225 4.550 -0.000 0.000 0.333 202 Y C -0.372 175.746 175.900 0.365 0.000 0.958 202 Y CA -0.757 57.532 58.100 0.315 0.000 1.167 202 Y CB 1.245 39.781 38.460 0.126 0.000 1.151 202 Y HN 0.541 nan 8.280 nan 0.000 0.470 203 I N 7.495 128.184 120.570 0.198 0.000 2.377 203 I HA 0.365 4.534 4.170 -0.000 0.000 0.293 203 I C -0.921 175.297 176.117 0.168 0.000 0.987 203 I CA -0.588 60.839 61.300 0.212 0.000 1.185 203 I CB 0.862 38.882 38.000 0.035 0.000 1.341 203 I HN 0.660 nan 8.210 nan 0.000 0.455 204 W N 4.383 125.686 121.300 0.005 0.000 2.959 204 W HA 0.652 5.312 4.660 -0.000 0.000 0.358 204 W C -1.860 174.672 176.519 0.021 0.000 1.228 204 W CA -1.133 56.209 57.345 -0.005 0.000 1.183 204 W CB 1.156 30.738 29.460 0.203 0.000 1.467 204 W HN 0.445 nan 8.180 nan 0.000 0.578 205 T N 0.634 115.087 114.554 -0.168 0.000 2.909 205 T HA 0.254 4.604 4.350 -0.000 0.000 0.299 205 T C 0.157 174.663 174.700 -0.322 0.000 1.073 205 T CA -0.023 61.824 62.100 -0.422 0.000 0.999 205 T CB 1.258 70.004 68.868 -0.203 0.000 1.098 205 T HN 0.436 nan 8.240 nan 0.000 0.477 206 D N 2.415 122.515 120.400 -0.500 0.000 2.349 206 D HA 0.000 4.640 4.640 -0.000 0.000 0.224 206 D C 1.159 177.467 176.300 0.014 0.000 1.029 206 D CA 0.395 54.317 54.000 -0.129 0.000 0.879 206 D CB 0.231 40.938 40.800 -0.154 0.000 0.906 206 D HN 0.358 nan 8.370 nan 0.000 0.528 207 Q N 0.413 120.194 119.800 -0.032 0.000 2.365 207 Q HA 0.050 4.390 4.340 -0.000 0.000 0.203 207 Q C -0.088 175.938 176.000 0.042 0.000 0.929 207 Q CA 0.105 55.912 55.803 0.007 0.000 0.948 207 Q CB -0.075 28.648 28.738 -0.025 0.000 1.043 207 Q HN 0.399 nan 8.270 nan 0.000 0.505 208 D N 0.972 121.427 120.400 0.092 0.000 2.383 208 D HA -0.019 4.621 4.640 -0.000 0.000 0.252 208 D C 0.499 176.854 176.300 0.092 0.000 1.166 208 D CA 0.127 54.200 54.000 0.123 0.000 0.879 208 D CB 0.865 41.808 40.800 0.239 0.000 1.164 208 D HN -0.227 nan 8.370 nan 0.000 0.462 209 K N 3.803 124.212 120.400 0.014 0.000 2.374 209 K HA 0.138 4.458 4.320 -0.000 0.000 0.196 209 K C 1.024 177.502 176.600 -0.204 0.000 1.023 209 K CA -0.080 56.191 56.287 -0.028 0.000 1.103 209 K CB 0.741 33.235 32.500 -0.010 0.000 0.848 209 K HN 0.561 nan 8.250 nan 0.000 0.528 210 I N -1.527 118.826 120.570 -0.362 0.000 4.398 210 I HA 0.159 4.328 4.170 -0.000 0.000 0.310 210 I C -0.703 175.161 176.117 -0.421 0.000 1.232 210 I CA -0.017 60.755 61.300 -0.879 0.000 1.312 210 I CB 0.792 38.164 38.000 -1.046 0.000 1.347 210 I HN -0.227 nan 8.210 nan 0.000 0.454 211 F N 3.856 123.648 119.950 -0.263 0.000 2.384 211 F HA 0.407 4.934 4.527 -0.000 0.000 0.359 211 F C 0.179 176.117 175.800 0.229 0.000 1.143 211 F CA -0.740 57.323 58.000 0.106 0.000 1.216 211 F CB 0.065 39.257 39.000 0.320 0.000 1.512 211 F HN -0.113 nan 8.300 nan 0.000 0.573 212 L N 4.710 126.108 121.223 0.292 0.000 2.464 212 L HA 0.138 4.478 4.340 -0.000 0.000 0.264 212 L C -1.022 176.066 176.870 0.364 0.000 1.199 212 L CA -1.565 53.446 54.840 0.286 0.000 0.818 212 L CB 0.391 42.581 42.059 0.218 0.000 1.102 212 L HN 0.239 nan 8.230 nan 0.000 0.473 213 P HA -0.171 nan 4.420 nan 0.000 0.216 213 P C 0.668 178.114 177.300 0.243 0.000 1.153 213 P CA 1.241 64.594 63.100 0.422 0.000 0.858 213 P CB 0.178 32.111 31.700 0.388 0.000 0.789 214 D N -1.978 118.550 120.400 0.213 0.000 2.183 214 D HA -0.107 4.533 4.640 -0.000 0.000 0.203 214 D C 1.666 178.086 176.300 0.201 0.000 0.969 214 D CA 0.737 54.837 54.000 0.167 0.000 0.842 214 D CB -0.674 40.213 40.800 0.146 0.000 0.957 214 D HN 0.133 nan 8.370 nan 0.000 0.484 215 F N 1.899 121.904 119.950 0.092 0.000 2.146 215 F HA -0.113 4.414 4.527 -0.000 0.000 0.298 215 F C 2.245 178.134 175.800 0.149 0.000 1.096 215 F CA 1.336 59.403 58.000 0.112 0.000 1.275 215 F CB -0.131 38.880 39.000 0.020 0.000 1.008 215 F HN -0.146 nan 8.300 nan 0.000 0.480 216 Q N 0.062 119.833 119.800 -0.048 0.000 2.119 216 Q HA -0.155 4.185 4.340 -0.000 0.000 0.201 216 Q C 2.369 178.023 176.000 -0.576 0.000 0.972 216 Q CA 1.368 56.986 55.803 -0.309 0.000 0.847 216 Q CB -0.285 28.329 28.738 -0.206 0.000 0.903 216 Q HN 0.470 nan 8.270 nan 0.000 0.433 217 R N -0.270 119.973 120.500 -0.428 0.000 2.096 217 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 217 R C 1.960 178.094 176.300 -0.276 0.000 1.127 217 R CA 1.478 57.360 56.100 -0.364 0.000 0.968 217 R CB -0.348 29.869 30.300 -0.138 0.000 0.861 217 R HN 0.364 nan 8.270 nan 0.000 0.440 218 W N 2.210 123.337 121.300 -0.289 0.000 2.358 218 W HA -0.201 4.459 4.660 -0.000 0.000 0.303 218 W C 1.864 178.193 176.519 -0.316 0.000 1.208 218 W CA 1.336 58.540 57.345 -0.236 0.000 1.274 218 W CB -0.143 29.215 29.460 -0.170 0.000 1.138 218 W HN 0.035 nan 8.180 nan 0.000 0.515 219 Q N 0.162 119.570 119.800 -0.653 0.000 2.084 219 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 219 Q C 2.259 177.811 176.000 -0.747 0.000 0.978 219 Q CA 2.201 57.498 55.803 -0.843 0.000 0.844 219 Q CB -0.514 27.874 28.738 -0.583 0.000 0.898 219 Q HN 0.441 nan 8.270 nan 0.000 0.426 220 I N 0.577 120.686 120.570 -0.767 0.000 2.286 220 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 220 I C 2.386 178.213 176.117 -0.484 0.000 1.115 220 I CA 0.955 61.839 61.300 -0.693 0.000 1.392 220 I CB -0.325 37.235 38.000 -0.733 0.000 1.065 220 I HN 0.138 nan 8.210 nan 0.000 0.418 221 A N 0.727 123.272 122.820 -0.459 0.000 1.929 221 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 221 A C 2.043 179.415 177.584 -0.353 0.000 1.176 221 A CA 2.118 53.950 52.037 -0.341 0.000 0.628 221 A CB -0.835 18.001 19.000 -0.272 0.000 0.816 221 A HN 0.502 nan 8.150 nan 0.000 0.444 222 N N -2.440 115.925 118.700 -0.559 0.000 2.270 222 N HA -0.132 4.608 4.740 -0.000 0.000 0.181 222 N C -0.169 175.245 175.510 -0.161 0.000 1.016 222 N CA 1.054 53.816 53.050 -0.480 0.000 0.870 222 N CB -0.064 37.801 38.487 -1.036 0.000 0.979 222 N HN 0.394 nan 8.380 nan 0.000 0.431 223 Y N 0.367 120.443 120.300 -0.373 0.000 2.477 223 Y HA 0.338 4.888 4.550 -0.000 0.000 0.332 223 Y C -1.347 174.386 175.900 -0.278 0.000 1.151 223 Y CA -1.204 56.744 58.100 -0.253 0.000 1.349 223 Y CB -0.045 38.291 38.460 -0.206 0.000 1.108 223 Y HN -0.228 nan 8.280 nan 0.000 0.567 224 K N 5.705 125.870 120.400 -0.392 0.000 2.466 224 K HA 0.147 4.466 4.320 -0.000 0.000 0.278 224 K C -2.340 174.001 176.600 -0.431 0.000 1.048 224 K CA -0.750 55.315 56.287 -0.371 0.000 1.088 224 K CB -0.048 32.290 32.500 -0.270 0.000 0.884 224 K HN 0.350 nan 8.250 nan 0.000 0.478 225 P HA 0.051 nan 4.420 nan 0.000 0.274 225 P C 0.030 177.240 177.300 -0.149 0.000 1.256 225 P CA -0.412 62.552 63.100 -0.226 0.000 0.795 225 P CB 0.658 32.309 31.700 -0.082 0.000 1.038 226 D N 0.009 120.365 120.400 -0.073 0.000 2.144 226 D HA -0.063 4.577 4.640 -0.000 0.000 0.200 226 D C 0.110 176.431 176.300 0.035 0.000 0.978 226 D CA 1.582 55.576 54.000 -0.010 0.000 0.833 226 D CB 0.284 41.117 40.800 0.054 0.000 0.961 226 D HN 0.400 nan 8.370 nan 0.000 0.470 227 K N 0.129 120.583 120.400 0.091 0.000 2.501 227 K HA 0.488 4.807 4.320 -0.000 0.000 0.252 227 K C -1.300 175.376 176.600 0.127 0.000 0.934 227 K CA -0.539 55.786 56.287 0.063 0.000 0.797 227 K CB 3.623 36.208 32.500 0.142 0.000 1.270 227 K HN -0.274 nan 8.250 nan 0.000 0.431 228 V N 3.276 123.207 119.914 0.028 0.000 2.448 228 V HA 0.392 4.511 4.120 -0.000 0.000 0.295 228 V C -1.368 174.788 176.094 0.102 0.000 1.025 228 V CA -0.795 61.618 62.300 0.188 0.000 0.859 228 V CB 0.824 32.719 31.823 0.121 0.000 0.988 228 V HN 0.600 nan 8.190 nan 0.000 0.431 229 Y N 3.023 123.487 120.300 0.273 0.000 2.352 229 Y HA 0.557 5.107 4.550 -0.000 0.000 0.339 229 Y C 0.239 176.260 175.900 0.202 0.000 0.992 229 Y CA -0.389 57.821 58.100 0.184 0.000 1.100 229 Y CB 1.766 40.297 38.460 0.117 0.000 1.192 229 Y HN 0.558 nan 8.280 nan 0.000 0.458 230 Q N 2.699 122.625 119.800 0.210 0.000 2.322 230 Q HA 0.645 4.985 4.340 -0.000 0.000 0.265 230 Q C -1.674 174.270 176.000 -0.094 0.000 0.985 230 Q CA -0.777 54.968 55.803 -0.097 0.000 0.849 230 Q CB 1.568 30.169 28.738 -0.230 0.000 1.274 230 Q HN 0.585 nan 8.270 nan 0.000 0.449 231 V N 3.722 123.537 119.914 -0.164 0.000 2.481 231 V HA 0.211 4.331 4.120 -0.000 0.000 0.286 231 V C -0.281 175.719 176.094 -0.156 0.000 1.042 231 V CA -0.692 61.544 62.300 -0.108 0.000 0.928 231 V CB 1.608 33.376 31.823 -0.092 0.000 0.986 231 V HN 0.810 nan 8.190 nan 0.000 0.462 232 Q N 2.460 122.199 119.800 -0.101 0.000 2.288 232 Q HA 0.580 4.920 4.340 -0.000 0.000 0.254 232 Q C 0.708 176.655 176.000 -0.087 0.000 0.932 232 Q CA 1.519 57.260 55.803 -0.103 0.000 0.902 232 Q CB 1.156 29.855 28.738 -0.064 0.000 1.203 232 Q HN 1.173 nan 8.270 nan 0.000 0.415 233 G N 1.423 110.169 108.800 -0.090 0.000 2.542 233 G HA2 0.148 4.108 3.960 -0.000 0.000 0.235 233 G HA3 0.148 4.108 3.960 -0.000 0.000 0.235 233 G C 0.392 175.253 174.900 -0.066 0.000 1.286 233 G CA -0.469 44.593 45.100 -0.063 0.000 0.904 233 G HN 1.497 nan 8.290 nan 0.000 0.577 234 G N -0.556 108.216 108.800 -0.046 0.000 2.552 234 G HA2 0.397 4.357 3.960 -0.000 0.000 0.265 234 G HA3 0.397 4.357 3.960 -0.000 0.000 0.265 234 G C -0.051 174.826 174.900 -0.037 0.000 1.234 234 G CA 1.392 46.466 45.100 -0.044 0.000 0.944 234 G HN 2.978 nan 8.290 nan 0.000 0.568 235 D N -3.993 116.380 120.400 -0.045 0.000 2.946 235 D HA 0.423 5.063 4.640 -0.000 0.000 0.337 235 D C 0.692 176.976 176.300 -0.028 0.000 1.332 235 D CA 0.257 54.245 54.000 -0.020 0.000 0.935 235 D CB -0.152 40.642 40.800 -0.009 0.000 1.440 235 D HN 0.581 nan 8.370 nan 0.000 0.540 236 H N -0.238 118.754 119.070 -0.130 0.000 2.353 236 H HA 0.016 4.572 4.556 -0.000 0.000 0.298 236 H C 0.179 175.369 175.328 -0.230 0.000 1.103 236 H CA 1.654 57.591 56.048 -0.184 0.000 1.293 236 H CB 0.220 29.851 29.762 -0.219 0.000 1.372 236 H HN 0.002 nan 8.280 nan 0.000 0.501 237 K N 1.419 121.651 120.400 -0.280 0.000 2.751 237 K HA 0.021 4.341 4.320 -0.000 0.000 0.252 237 K C 0.874 177.381 176.600 -0.156 0.000 1.277 237 K CA -0.165 55.923 56.287 -0.331 0.000 1.226 237 K CB 0.051 32.257 32.500 -0.489 0.000 1.658 237 K HN 0.237 nan 8.250 nan 0.000 0.303 238 L N 1.596 122.747 121.223 -0.119 0.000 2.189 238 L HA -0.231 4.109 4.340 -0.000 0.000 0.214 238 L C 2.415 179.323 176.870 0.063 0.000 1.097 238 L CA 1.801 56.590 54.840 -0.085 0.000 0.764 238 L CB -0.539 41.340 42.059 -0.299 0.000 0.900 238 L HN 0.506 nan 8.230 nan 0.000 0.436 239 Q N -1.356 118.533 119.800 0.148 0.000 2.488 239 Q HA -0.106 4.234 4.340 -0.000 0.000 0.211 239 Q C 1.749 177.719 176.000 -0.051 0.000 0.967 239 Q CA 1.213 57.041 55.803 0.041 0.000 0.926 239 Q CB -0.130 28.533 28.738 -0.124 0.000 0.992 239 Q HN 0.498 nan 8.270 nan 0.000 0.506 240 L N 0.517 121.700 121.223 -0.066 0.000 2.445 240 L HA 0.072 4.412 4.340 -0.000 0.000 0.207 240 L C 2.203 179.068 176.870 -0.009 0.000 1.053 240 L CA 1.198 56.017 54.840 -0.035 0.000 0.841 240 L CB -0.086 41.986 42.059 0.021 0.000 1.074 240 L HN 0.197 nan 8.230 nan 0.000 0.479 241 T N -3.781 110.764 114.554 -0.016 0.000 3.067 241 T HA 0.091 4.441 4.350 -0.000 0.000 0.257 241 T C 1.063 175.755 174.700 -0.014 0.000 1.105 241 T CA 0.329 62.424 62.100 -0.008 0.000 1.104 241 T CB 0.190 69.050 68.868 -0.014 0.000 0.925 241 T HN -0.075 nan 8.240 nan 0.000 0.498 242 K N 1.214 121.603 120.400 -0.019 0.000 3.165 242 K HA 0.318 4.638 4.320 -0.000 0.000 0.206 242 K C 0.815 177.413 176.600 -0.005 0.000 1.123 242 K CA -0.110 56.166 56.287 -0.017 0.000 0.978 242 K CB 0.396 32.875 32.500 -0.035 0.000 0.749 242 K HN 0.194 nan 8.250 nan 0.000 0.454 243 T N 0.945 115.496 114.554 -0.004 0.000 2.665 243 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 243 T C 1.443 176.143 174.700 -0.000 0.000 1.035 243 T CA 1.435 63.534 62.100 -0.001 0.000 1.151 243 T CB 0.179 69.037 68.868 -0.017 0.000 0.862 243 T HN 0.230 nan 8.240 nan 0.000 0.438 244 E N 0.817 121.017 120.200 0.000 0.000 2.208 244 E HA -0.037 4.313 4.350 -0.000 0.000 0.193 244 E C 2.232 178.849 176.600 0.028 0.000 0.988 244 E CA 0.685 57.090 56.400 0.008 0.000 0.828 244 E CB -0.183 29.517 29.700 -0.002 0.000 0.763 244 E HN 0.522 nan 8.360 nan 0.000 0.478 245 E N 0.297 120.511 120.200 0.022 0.000 2.072 245 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 245 E C 2.163 178.776 176.600 0.022 0.000 0.985 245 E CA 0.616 57.042 56.400 0.043 0.000 0.801 245 E CB -0.172 29.538 29.700 0.016 0.000 0.750 245 E HN 0.009 nan 8.360 nan 0.000 0.452 246 V N 0.715 120.626 119.914 -0.005 0.000 2.453 246 V HA -0.195 3.924 4.120 -0.000 0.000 0.247 246 V C 2.155 178.197 176.094 -0.087 0.000 1.048 246 V CA 1.656 63.935 62.300 -0.034 0.000 1.049 246 V CB -0.714 31.134 31.823 0.043 0.000 0.672 246 V HN 0.330 nan 8.190 nan 0.000 0.457 247 A N -0.521 122.266 122.820 -0.056 0.000 2.015 247 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 247 A C 2.103 179.675 177.584 -0.019 0.000 1.163 247 A CA 2.143 54.132 52.037 -0.080 0.000 0.646 247 A CB -0.701 18.284 19.000 -0.025 0.000 0.806 247 A HN 0.735 nan 8.150 nan 0.000 0.448 248 H N -0.124 118.904 119.070 -0.071 0.000 2.372 248 H HA 0.084 4.640 4.556 -0.000 0.000 0.301 248 H C 1.677 176.951 175.328 -0.090 0.000 1.065 248 H CA 1.674 57.694 56.048 -0.047 0.000 1.364 248 H CB -0.290 29.456 29.762 -0.028 0.000 1.406 248 H HN 0.384 nan 8.280 nan 0.000 0.521 249 I N 0.203 120.540 120.570 -0.388 0.000 2.163 249 I HA -0.280 3.889 4.170 -0.000 0.000 0.243 249 I C 2.244 178.110 176.117 -0.417 0.000 1.085 249 I CA 1.187 62.131 61.300 -0.592 0.000 1.347 249 I CB -0.298 37.322 38.000 -0.635 0.000 1.044 249 I HN 0.266 nan 8.210 nan 0.000 0.408 250 L N 0.114 121.163 121.223 -0.291 0.000 2.187 250 L HA -0.244 4.096 4.340 -0.000 0.000 0.213 250 L C 2.604 179.445 176.870 -0.049 0.000 1.100 250 L CA 1.036 55.742 54.840 -0.224 0.000 0.765 250 L CB -0.531 41.194 42.059 -0.555 0.000 0.904 250 L HN 0.332 nan 8.230 nan 0.000 0.437 251 Q N 0.573 120.345 119.800 -0.048 0.000 2.119 251 Q HA -0.194 4.146 4.340 -0.000 0.000 0.201 251 Q C 1.974 177.999 176.000 0.041 0.000 0.972 251 Q CA 1.580 57.447 55.803 0.105 0.000 0.847 251 Q CB -0.006 28.819 28.738 0.146 0.000 0.903 251 Q HN 0.447 nan 8.270 nan 0.000 0.433 252 E N -0.699 119.447 120.200 -0.090 0.000 2.110 252 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 252 E C 1.995 178.576 176.600 -0.032 0.000 0.988 252 E CA 1.439 57.799 56.400 -0.067 0.000 0.804 252 E CB -0.011 29.637 29.700 -0.087 0.000 0.745 252 E HN 0.240 nan 8.360 nan 0.000 0.458 253 V N 1.739 121.654 119.914 0.001 0.000 2.343 253 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 253 V C 2.476 178.617 176.094 0.078 0.000 1.051 253 V CA 1.773 64.132 62.300 0.099 0.000 1.036 253 V CB -0.842 31.096 31.823 0.192 0.000 0.654 253 V HN 0.266 nan 8.190 nan 0.000 0.451 254 A N 0.242 123.116 122.820 0.089 0.000 1.883 254 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 254 A C 2.002 179.595 177.584 0.016 0.000 1.186 254 A CA 2.217 54.272 52.037 0.031 0.000 0.624 254 A CB -0.750 18.314 19.000 0.107 0.000 0.822 254 A HN 0.538 nan 8.150 nan 0.000 0.444 255 D N 0.022 120.431 120.400 0.014 0.000 2.104 255 D HA -0.090 4.549 4.640 -0.000 0.000 0.194 255 D C 2.224 178.465 176.300 -0.098 0.000 0.994 255 D CA 1.740 55.729 54.000 -0.019 0.000 0.830 255 D CB -0.512 40.282 40.800 -0.009 0.000 0.959 255 D HN 0.445 nan 8.370 nan 0.000 0.452 256 A N -0.296 122.394 122.820 -0.217 0.000 1.897 256 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 256 A C 1.244 178.531 177.584 -0.495 0.000 1.181 256 A CA 1.115 52.865 52.037 -0.478 0.000 0.620 256 A CB -0.498 17.978 19.000 -0.873 0.000 0.821 256 A HN 0.276 nan 8.150 nan 0.000 0.443 257 Y N -1.530 118.776 120.300 0.010 0.000 2.557 257 Y HA 0.576 5.126 4.550 -0.000 0.000 0.247 257 Y C 1.082 176.964 175.900 -0.029 0.000 1.164 257 Y CA -0.543 57.553 58.100 -0.007 0.000 1.218 257 Y CB -0.698 37.759 38.460 -0.005 0.000 1.210 257 Y HN 0.540 nan 8.280 nan 0.000 0.529 258 A N 0.000 122.858 122.820 0.063 0.000 2.254 258 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 258 A CA 0.000 52.047 52.037 0.017 0.000 0.836 258 A CB 0.000 19.014 19.000 0.022 0.000 0.831 258 A HN 0.000 nan 8.150 nan 0.000 0.486