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 2x5a_1_U DATA FIRST_RESID 1 DATA SEQUENCE MVRQYKIHTN LDGTDDKVWD VTNGKVRFYQ PSNLGLQSTN NIWQSNGIGV DATA SEQUENCE MGTRSITQPQ IEFKLETFGE SLEENYQLMK DFVNDILSKK FVTLEYQTEI DATA SEQUENCE FQVYADLALA DVTKTEGYGK NGTFSEKITF DIITKWYTYE NLTFDKIQNG DATA SEQUENCE KVIAGMSKIY GGTAPGNYKY IKGTSYTYYG ESDIDRLSRW DIKEEIFSFM DATA SEQUENCE GILYPKLPKT PAGVRFLDDI GNEYTAIVFK TEQVQDYILI NTDVNDETYQ DATA SEQUENCE GWKGTTALNL FPVMDFERYR TRIIEKGQME LINLSKAEFK IKRKADFV 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 0.000 176.235 176.300 -0.108 0.000 1.140 1 M CA 0.000 55.244 55.300 -0.094 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 V N 3.601 123.462 119.914 -0.087 0.000 3.133 2 V HA 0.603 4.723 4.120 0.000 0.000 0.305 2 V C 0.783 176.799 176.094 -0.129 0.000 1.084 2 V CA -0.614 61.640 62.300 -0.076 0.000 1.089 2 V CB 1.146 32.952 31.823 -0.027 0.000 1.073 2 V HN 0.957 nan 8.190 nan 0.000 0.477 3 R N 2.675 123.099 120.500 -0.127 0.000 2.442 3 R HA 0.188 4.528 4.340 0.000 0.000 0.291 3 R C -0.855 175.325 176.300 -0.200 0.000 1.069 3 R CA -0.133 55.836 56.100 -0.220 0.000 1.022 3 R CB 0.551 30.742 30.300 -0.182 0.000 0.976 3 R HN 0.689 nan 8.270 nan 0.000 0.443 4 Q N 3.849 123.499 119.800 -0.251 0.000 2.372 4 Q HA 0.255 4.595 4.340 0.000 0.000 0.259 4 Q C -1.273 174.641 176.000 -0.143 0.000 0.993 4 Q CA -0.579 55.132 55.803 -0.154 0.000 0.854 4 Q CB 1.193 29.857 28.738 -0.123 0.000 1.231 4 Q HN 0.517 nan 8.270 nan 0.000 0.462 5 Y N 1.323 121.632 120.300 0.015 0.000 2.330 5 Y HA 0.397 4.947 4.550 0.000 0.000 0.336 5 Y C 0.208 176.051 175.900 -0.095 0.000 1.036 5 Y CA -0.312 57.791 58.100 0.005 0.000 1.125 5 Y CB 1.476 39.928 38.460 -0.014 0.000 1.194 5 Y HN 0.203 nan 8.280 nan 0.000 0.469 6 K N 3.958 124.408 120.400 0.083 0.000 2.535 6 K HA 0.443 4.763 4.320 0.000 0.000 0.250 6 K C -1.566 174.947 176.600 -0.145 0.000 0.948 6 K CA -0.737 55.485 56.287 -0.109 0.000 0.796 6 K CB 2.159 34.541 32.500 -0.198 0.000 1.216 6 K HN 0.437 nan 8.250 nan 0.000 0.432 7 I N 4.106 124.581 120.570 -0.159 0.000 2.304 7 I HA 0.175 4.345 4.170 0.000 0.000 0.291 7 I C -0.165 175.931 176.117 -0.035 0.000 1.018 7 I CA -0.306 60.965 61.300 -0.049 0.000 1.260 7 I CB 0.590 38.590 38.000 -0.000 0.000 1.390 7 I HN 0.515 nan 8.210 nan 0.000 0.475 8 H N 5.072 124.208 119.070 0.111 0.000 2.476 8 H HA 0.210 4.766 4.556 0.000 0.000 0.328 8 H C 1.140 176.481 175.328 0.022 0.000 1.073 8 H CA -0.154 55.937 56.048 0.072 0.000 1.229 8 H CB 1.731 31.511 29.762 0.029 0.000 1.432 8 H HN 0.598 nan 8.280 nan 0.000 0.477 9 T N 0.190 114.834 114.554 0.150 0.000 2.732 9 T HA -0.156 4.194 4.350 0.000 0.000 0.261 9 T C 0.872 175.531 174.700 -0.067 0.000 1.040 9 T CA 0.794 62.918 62.100 0.040 0.000 1.145 9 T CB 0.081 68.992 68.868 0.072 0.000 0.866 9 T HN 0.378 nan 8.240 nan 0.000 0.427 10 N N 0.603 119.271 118.700 -0.054 0.000 2.727 10 N HA 0.330 5.070 4.740 0.000 0.000 0.252 10 N C -1.189 174.235 175.510 -0.144 0.000 1.283 10 N CA -0.410 52.564 53.050 -0.127 0.000 0.782 10 N CB 0.240 38.668 38.487 -0.099 0.000 1.199 10 N HN 0.407 nan 8.380 nan 0.000 0.520 11 L N 2.147 123.242 121.223 -0.213 0.000 2.485 11 L HA 0.130 4.470 4.340 0.000 0.000 0.275 11 L C 0.228 176.885 176.870 -0.354 0.000 1.207 11 L CA 0.982 55.586 54.840 -0.392 0.000 0.855 11 L CB 0.391 42.118 42.059 -0.555 0.000 1.114 11 L HN 0.862 nan 8.230 nan 0.000 0.485 12 D N 0.476 120.649 120.400 -0.380 0.000 3.070 12 D HA -0.121 4.519 4.640 0.000 0.000 0.210 12 D C -0.282 175.976 176.300 -0.069 0.000 1.103 12 D CA 1.055 54.956 54.000 -0.165 0.000 0.980 12 D CB -1.620 39.156 40.800 -0.039 0.000 1.100 12 D HN 0.763 nan 8.370 nan 0.000 0.423 13 G N -1.849 106.894 108.800 -0.095 0.000 2.519 13 G HA2 0.528 4.488 3.960 0.000 0.000 0.307 13 G HA3 0.528 4.488 3.960 0.000 0.000 0.307 13 G C 1.040 175.908 174.900 -0.053 0.000 1.266 13 G CA 0.033 45.098 45.100 -0.058 0.000 0.970 13 G HN 0.438 nan 8.290 nan 0.000 0.481 14 T N -1.517 113.012 114.554 -0.042 0.000 2.788 14 T HA -0.161 4.189 4.350 0.000 0.000 0.268 14 T C 1.082 175.766 174.700 -0.027 0.000 1.044 14 T CA 1.674 63.750 62.100 -0.040 0.000 1.139 14 T CB -0.385 68.455 68.868 -0.047 0.000 0.867 14 T HN 0.557 nan 8.240 nan 0.000 0.454 15 D N 1.237 121.626 120.400 -0.018 0.000 2.994 15 D HA 0.284 4.924 4.640 0.000 0.000 0.240 15 D C -0.641 175.656 176.300 -0.005 0.000 1.195 15 D CA -0.556 53.439 54.000 -0.008 0.000 0.957 15 D CB -0.320 40.480 40.800 0.000 0.000 1.105 15 D HN 0.184 nan 8.370 nan 0.000 0.477 16 D N 1.095 121.492 120.400 -0.005 0.000 2.467 16 D HA 0.117 4.757 4.640 0.000 0.000 0.220 16 D C -0.735 175.588 176.300 0.038 0.000 1.103 16 D CA -0.664 53.347 54.000 0.019 0.000 0.886 16 D CB 0.623 41.424 40.800 0.003 0.000 1.025 16 D HN 0.120 nan 8.370 nan 0.000 0.514 17 K N 2.967 123.397 120.400 0.050 0.000 2.312 17 K HA 0.317 4.637 4.320 0.000 0.000 0.287 17 K C -0.904 175.720 176.600 0.039 0.000 1.062 17 K CA -0.584 55.710 56.287 0.011 0.000 0.934 17 K CB 0.734 33.269 32.500 0.059 0.000 1.027 17 K HN 0.165 nan 8.250 nan 0.000 0.478 18 V N 5.234 125.106 119.914 -0.071 0.000 2.370 18 V HA 0.269 4.389 4.120 0.000 0.000 0.279 18 V C -0.801 175.167 176.094 -0.211 0.000 1.029 18 V CA -0.860 61.390 62.300 -0.083 0.000 0.870 18 V CB 0.598 32.383 31.823 -0.064 0.000 0.984 18 V HN 0.721 nan 8.190 nan 0.000 0.451 19 W N 2.407 123.637 121.300 -0.117 0.000 2.349 19 W HA 0.418 5.078 4.660 0.000 0.000 0.309 19 W C 0.248 176.641 176.519 -0.210 0.000 1.083 19 W CA -0.449 56.828 57.345 -0.113 0.000 1.224 19 W CB 0.995 30.457 29.460 0.003 0.000 1.256 19 W HN 0.456 nan 8.180 nan 0.000 0.461 20 D N 3.199 123.580 120.400 -0.032 0.000 2.468 20 D HA 0.054 4.694 4.640 0.000 0.000 0.218 20 D C 1.015 177.243 176.300 -0.119 0.000 1.155 20 D CA -0.001 53.947 54.000 -0.086 0.000 0.924 20 D CB 1.047 41.795 40.800 -0.087 0.000 1.029 20 D HN 0.307 nan 8.370 nan 0.000 0.515 21 V N 1.428 121.211 119.914 -0.218 0.000 3.573 21 V HA 0.028 4.148 4.120 0.000 0.000 0.270 21 V C 1.476 177.440 176.094 -0.217 0.000 1.221 21 V CA 0.695 62.772 62.300 -0.371 0.000 1.163 21 V CB -0.215 31.073 31.823 -0.892 0.000 0.847 21 V HN 0.299 nan 8.190 nan 0.000 0.468 22 T N 0.545 115.037 114.554 -0.103 0.000 3.046 22 T HA 0.136 4.486 4.350 0.000 0.000 0.242 22 T C 1.668 176.326 174.700 -0.070 0.000 1.018 22 T CA 1.040 63.109 62.100 -0.052 0.000 1.131 22 T CB -0.074 68.802 68.868 0.014 0.000 0.904 22 T HN 0.487 nan 8.240 nan 0.000 0.459 23 N N 0.492 119.150 118.700 -0.070 0.000 2.510 23 N HA 0.186 4.926 4.740 0.000 0.000 0.186 23 N C 1.240 176.707 175.510 -0.072 0.000 1.051 23 N CA 0.207 53.214 53.050 -0.072 0.000 0.877 23 N CB -0.025 38.424 38.487 -0.063 0.000 1.183 23 N HN 0.330 nan 8.380 nan 0.000 0.443 24 G N 1.409 110.177 108.800 -0.054 0.000 2.631 24 G HA2 0.002 3.962 3.960 0.000 0.000 0.271 24 G HA3 0.002 3.962 3.960 0.000 0.000 0.271 24 G C 1.031 175.969 174.900 0.063 0.000 1.302 24 G CA -0.195 44.893 45.100 -0.020 0.000 1.002 24 G HN -0.028 nan 8.290 nan 0.000 0.519 25 K N -1.319 119.144 120.400 0.104 0.000 2.057 25 K HA -0.050 4.270 4.320 0.000 0.000 0.207 25 K C 0.954 177.690 176.600 0.227 0.000 1.049 25 K CA 0.560 56.971 56.287 0.206 0.000 0.931 25 K CB -0.385 32.203 32.500 0.148 0.000 0.714 25 K HN 0.130 nan 8.250 nan 0.000 0.440 26 V N 2.852 122.811 119.914 0.075 0.000 2.364 26 V HA 0.139 4.259 4.120 0.000 0.000 0.272 26 V C -0.160 175.813 176.094 -0.202 0.000 1.036 26 V CA -0.378 61.825 62.300 -0.161 0.000 0.880 26 V CB 0.854 32.376 31.823 -0.502 0.000 0.991 26 V HN 0.171 nan 8.190 nan 0.000 0.460 27 R N 4.735 125.195 120.500 -0.066 0.000 2.637 27 R HA 0.545 4.885 4.340 0.000 0.000 0.291 27 R C -1.367 174.897 176.300 -0.060 0.000 0.963 27 R CA -0.699 55.333 56.100 -0.114 0.000 0.901 27 R CB 2.053 32.362 30.300 0.014 0.000 1.160 27 R HN 0.430 nan 8.270 nan 0.000 0.457 28 F N 2.392 122.096 119.950 -0.410 0.000 2.408 28 F HA 0.423 4.950 4.527 0.000 0.000 0.344 28 F C -0.223 175.395 175.800 -0.303 0.000 1.112 28 F CA -0.965 56.833 58.000 -0.337 0.000 1.096 28 F CB 0.718 39.285 39.000 -0.721 0.000 1.129 28 F HN 0.359 nan 8.300 nan 0.000 0.486 29 Y N -0.338 120.169 120.300 0.345 0.000 2.581 29 Y HA 0.300 4.850 4.550 0.000 0.000 0.345 29 Y C -0.218 175.836 175.900 0.257 0.000 1.036 29 Y CA -1.518 56.757 58.100 0.291 0.000 1.042 29 Y CB 1.352 39.944 38.460 0.220 0.000 1.289 29 Y HN 0.509 nan 8.280 nan 0.000 0.471 30 Q N 1.459 121.488 119.800 0.382 0.000 2.434 30 Q HA -0.176 4.164 4.340 0.000 0.000 0.366 30 Q C -2.541 173.480 176.000 0.034 0.000 1.398 30 Q CA -0.240 55.678 55.803 0.193 0.000 1.074 30 Q CB -0.947 27.871 28.738 0.134 0.000 1.236 30 Q HN 0.217 nan 8.270 nan 0.000 0.329 31 P HA -0.075 nan 4.420 nan 0.000 0.268 31 P C 0.720 177.869 177.300 -0.252 0.000 1.204 31 P CA 0.511 63.329 63.100 -0.470 0.000 0.768 31 P CB 1.355 32.841 31.700 -0.358 0.000 0.842 32 S N 2.813 118.329 115.700 -0.306 0.000 2.354 32 S HA -0.152 4.318 4.470 0.000 0.000 0.219 32 S C 0.787 175.340 174.600 -0.079 0.000 1.035 32 S CA 1.037 59.146 58.200 -0.151 0.000 1.037 32 S CB -0.616 62.495 63.200 -0.148 0.000 0.956 32 S HN 0.596 nan 8.310 nan 0.000 0.428 33 N N -0.535 118.116 118.700 -0.081 0.000 2.425 33 N HA 0.451 5.191 4.740 0.000 0.000 0.289 33 N C -0.633 174.898 175.510 0.035 0.000 1.074 33 N CA -0.436 52.618 53.050 0.006 0.000 0.905 33 N CB 1.641 40.141 38.487 0.022 0.000 1.586 33 N HN 0.243 nan 8.380 nan 0.000 0.490 34 L N 1.130 122.432 121.223 0.132 0.000 2.693 34 L HA 0.468 4.808 4.340 0.000 0.000 0.235 34 L C 1.545 178.612 176.870 0.328 0.000 1.127 34 L CA -0.161 54.825 54.840 0.243 0.000 0.914 34 L CB 0.228 42.444 42.059 0.261 0.000 1.193 34 L HN 0.554 nan 8.230 nan 0.000 0.502 35 G N 0.756 109.753 108.800 0.328 0.000 2.580 35 G HA2 0.481 4.441 3.960 0.000 0.000 0.225 35 G HA3 0.481 4.441 3.960 0.000 0.000 0.225 35 G C -0.490 174.615 174.900 0.342 0.000 1.521 35 G CA -0.032 45.365 45.100 0.496 0.000 1.068 35 G HN 0.032 nan 8.290 nan 0.000 0.564 36 L N -3.325 118.055 121.223 0.261 0.000 2.630 36 L HA 0.700 5.040 4.340 0.000 0.000 0.258 36 L C -0.854 176.064 176.870 0.080 0.000 1.072 36 L CA -1.088 53.842 54.840 0.150 0.000 0.885 36 L CB 1.757 43.922 42.059 0.178 0.000 1.502 36 L HN 0.732 nan 8.230 nan 0.000 0.406 37 Q N -0.031 119.798 119.800 0.049 0.000 2.462 37 Q HA 0.873 5.213 4.340 0.000 0.000 0.285 37 Q C -1.432 174.579 176.000 0.019 0.000 1.035 37 Q CA -0.511 55.308 55.803 0.026 0.000 0.799 37 Q CB 2.347 31.096 28.738 0.019 0.000 1.452 37 Q HN 0.963 nan 8.270 nan 0.000 0.404 38 S N -0.349 115.358 115.700 0.013 0.000 2.607 38 S HA 0.677 5.147 4.470 0.000 0.000 0.273 38 S C -0.806 173.799 174.600 0.008 0.000 1.148 38 S CA -0.581 57.625 58.200 0.010 0.000 0.833 38 S CB 1.857 65.064 63.200 0.012 0.000 1.130 38 S HN 0.763 nan 8.310 nan 0.000 0.470 39 T N 0.231 114.790 114.554 0.008 0.000 2.779 39 T HA 0.473 4.823 4.350 0.000 0.000 0.280 39 T C -0.164 174.544 174.700 0.014 0.000 0.987 39 T CA -0.745 61.361 62.100 0.011 0.000 0.966 39 T CB 0.364 69.237 68.868 0.009 0.000 0.933 39 T HN 0.591 nan 8.240 nan 0.000 0.442 40 N N 3.600 122.311 118.700 0.018 0.000 2.236 40 N HA 0.038 4.778 4.740 0.000 0.000 0.196 40 N C -0.217 175.314 175.510 0.036 0.000 1.114 40 N CA -0.188 52.876 53.050 0.022 0.000 0.859 40 N CB 0.096 38.594 38.487 0.017 0.000 0.982 40 N HN 0.700 nan 8.380 nan 0.000 0.493 41 N N 1.226 119.951 118.700 0.042 0.000 2.714 41 N HA -0.190 4.550 4.740 0.000 0.000 0.252 41 N C -0.584 174.988 175.510 0.103 0.000 1.014 41 N CA 0.658 53.746 53.050 0.064 0.000 0.735 41 N CB -1.674 36.846 38.487 0.054 0.000 0.924 41 N HN 0.442 nan 8.380 nan 0.000 0.540 42 I N 1.049 121.670 120.570 0.086 0.000 2.322 42 I HA 0.123 4.293 4.170 0.000 0.000 0.292 42 I C 0.935 177.131 176.117 0.132 0.000 1.060 42 I CA -0.480 60.869 61.300 0.083 0.000 1.309 42 I CB 0.287 38.300 38.000 0.022 0.000 1.415 42 I HN 0.170 nan 8.210 nan 0.000 0.492 43 W N 7.821 129.119 121.300 -0.003 0.000 2.520 43 W HA 0.540 5.200 4.660 0.000 0.000 0.323 43 W C -1.584 174.934 176.519 -0.003 0.000 1.062 43 W CA -0.852 56.491 57.345 -0.003 0.000 1.215 43 W CB 0.942 30.400 29.460 -0.003 0.000 1.340 43 W HN 0.493 nan 8.180 nan 0.000 0.516 44 Q N 3.144 122.653 119.800 -0.485 0.000 2.333 44 Q HA 0.313 4.653 4.340 0.000 0.000 0.267 44 Q C -0.852 174.624 176.000 -0.875 0.000 1.012 44 Q CA -0.584 54.809 55.803 -0.684 0.000 0.824 44 Q CB 2.515 31.075 28.738 -0.297 0.000 1.290 44 Q HN 0.435 nan 8.270 nan 0.000 0.449 45 S N 2.369 117.517 115.700 -0.921 0.000 2.474 45 S HA 0.231 4.702 4.470 0.000 0.000 0.321 45 S C -0.074 174.365 174.600 -0.269 0.000 1.080 45 S CA -0.359 57.499 58.200 -0.570 0.000 1.106 45 S CB 0.195 63.092 63.200 -0.504 0.000 0.984 45 S HN 0.826 nan 8.310 nan 0.000 0.464 46 N N 3.549 122.160 118.700 -0.149 0.000 2.714 46 N HA -0.218 4.522 4.740 0.000 0.000 0.252 46 N C 0.891 176.343 175.510 -0.097 0.000 1.014 46 N CA 1.731 54.727 53.050 -0.089 0.000 0.735 46 N CB -1.161 37.293 38.487 -0.054 0.000 0.924 46 N HN 1.305 nan 8.380 nan 0.000 0.540 47 G N -1.674 107.057 108.800 -0.115 0.000 2.304 47 G HA2 -0.332 3.628 3.960 0.000 0.000 0.252 47 G HA3 -0.332 3.628 3.960 0.000 0.000 0.252 47 G C 0.279 175.106 174.900 -0.121 0.000 1.014 47 G CA 0.420 45.460 45.100 -0.100 0.000 0.619 47 G HN 0.544 nan 8.290 nan 0.000 0.525 48 I N 1.969 122.448 120.570 -0.151 0.000 2.474 48 I HA 0.560 4.730 4.170 0.000 0.000 0.287 48 I C 1.089 177.065 176.117 -0.235 0.000 1.048 48 I CA 0.111 61.318 61.300 -0.156 0.000 1.383 48 I CB 1.481 39.402 38.000 -0.132 0.000 1.412 48 I HN 0.188 nan 8.210 nan 0.000 0.531 49 G N 5.243 113.930 108.800 -0.188 0.000 2.335 49 G HA2 0.574 4.534 3.960 0.000 0.000 0.316 49 G HA3 0.574 4.534 3.960 0.000 0.000 0.316 49 G C -0.832 173.958 174.900 -0.183 0.000 1.129 49 G CA -0.389 44.583 45.100 -0.213 0.000 0.899 49 G HN 0.384 nan 8.290 nan 0.000 0.448 50 V N 4.296 124.063 119.914 -0.245 0.000 2.370 50 V HA 0.407 4.527 4.120 0.000 0.000 0.283 50 V C 0.254 176.368 176.094 0.033 0.000 1.023 50 V CA -0.635 61.620 62.300 -0.075 0.000 0.857 50 V CB 1.435 33.269 31.823 0.018 0.000 0.985 50 V HN 0.821 nan 8.190 nan 0.000 0.443 51 M N 4.253 123.881 119.600 0.046 0.000 2.180 51 M HA 0.563 5.043 4.480 0.000 0.000 0.350 51 M C 0.864 177.210 176.300 0.077 0.000 1.125 51 M CA -0.147 55.187 55.300 0.057 0.000 1.031 51 M CB 1.367 33.983 32.600 0.026 0.000 1.623 51 M HN 0.779 nan 8.290 nan 0.000 0.451 52 G N 2.054 110.905 108.800 0.086 0.000 3.152 52 G HA2 0.127 4.087 3.960 0.000 0.000 0.157 52 G HA3 0.127 4.087 3.960 0.000 0.000 0.157 52 G C -0.414 174.511 174.900 0.042 0.000 1.786 52 G CA -0.039 45.102 45.100 0.069 0.000 1.055 52 G HN 0.616 nan 8.290 nan 0.000 0.528 53 T N 0.186 114.759 114.554 0.032 0.000 2.807 53 T HA 0.466 4.816 4.350 0.000 0.000 0.279 53 T C -0.021 174.690 174.700 0.018 0.000 0.993 53 T CA -0.748 61.365 62.100 0.021 0.000 0.970 53 T CB 0.830 69.706 68.868 0.014 0.000 0.950 53 T HN 0.571 nan 8.240 nan 0.000 0.441 54 R N 3.672 124.181 120.500 0.016 0.000 2.242 54 R HA 0.361 4.701 4.340 0.000 0.000 0.334 54 R C -0.765 175.541 176.300 0.009 0.000 1.071 54 R CA -0.509 55.599 56.100 0.014 0.000 0.922 54 R CB -0.045 30.264 30.300 0.015 0.000 1.023 54 R HN 0.561 nan 8.270 nan 0.000 0.458 55 S N 5.052 120.755 115.700 0.006 0.000 2.411 55 S HA 0.245 4.715 4.470 0.000 0.000 0.304 55 S C 0.337 174.937 174.600 0.000 0.000 1.098 55 S CA -0.809 57.390 58.200 -0.001 0.000 1.068 55 S CB 0.181 63.378 63.200 -0.005 0.000 1.032 55 S HN 0.536 nan 8.310 nan 0.000 0.511 56 I N 3.602 124.173 120.570 0.001 0.000 2.357 56 I HA 0.055 4.226 4.170 0.000 0.000 0.300 56 I C 0.748 176.862 176.117 -0.005 0.000 1.159 56 I CA 0.320 61.624 61.300 0.007 0.000 1.339 56 I CB -0.544 37.471 38.000 0.024 0.000 1.458 56 I HN 0.469 nan 8.210 nan 0.000 0.577 57 T N 5.735 120.286 114.554 -0.005 0.000 2.919 57 T HA 0.177 4.527 4.350 0.000 0.000 0.302 57 T C 0.167 174.858 174.700 -0.014 0.000 1.031 57 T CA -0.479 61.612 62.100 -0.014 0.000 1.127 57 T CB 0.478 69.341 68.868 -0.008 0.000 0.952 57 T HN 0.344 nan 8.240 nan 0.000 0.540 58 Q N 3.146 122.927 119.800 -0.032 0.000 2.322 58 Q HA 0.398 4.738 4.340 0.000 0.000 0.265 58 Q C -2.309 173.668 176.000 -0.038 0.000 0.985 58 Q CA -2.040 53.737 55.803 -0.044 0.000 0.849 58 Q CB 1.850 30.538 28.738 -0.084 0.000 1.274 58 Q HN 0.461 nan 8.270 nan 0.000 0.449 59 P HA 0.225 nan 4.420 nan 0.000 0.284 59 P C -0.620 176.660 177.300 -0.034 0.000 1.258 59 P CA -0.615 62.471 63.100 -0.025 0.000 0.824 59 P CB 1.095 32.788 31.700 -0.011 0.000 1.038 60 Q N 0.817 120.602 119.800 -0.025 0.000 2.315 60 Q HA 0.155 4.495 4.340 0.000 0.000 0.289 60 Q C -0.117 175.859 176.000 -0.041 0.000 1.044 60 Q CA 0.493 56.287 55.803 -0.016 0.000 0.920 60 Q CB 0.138 28.866 28.738 -0.017 0.000 1.214 60 Q HN 0.415 nan 8.270 nan 0.000 0.392 61 I N 2.156 122.712 120.570 -0.023 0.000 2.339 61 I HA 0.215 4.385 4.170 0.000 0.000 0.290 61 I C 0.009 176.037 176.117 -0.148 0.000 0.994 61 I CA -0.300 60.917 61.300 -0.139 0.000 1.191 61 I CB 1.284 39.189 38.000 -0.159 0.000 1.343 61 I HN 0.549 nan 8.210 nan 0.000 0.458 62 E N 6.852 126.880 120.200 -0.287 0.000 2.129 62 E HA 0.447 4.797 4.350 0.000 0.000 0.268 62 E C -1.603 174.771 176.600 -0.376 0.000 0.900 62 E CA -0.581 55.684 56.400 -0.224 0.000 0.755 62 E CB 1.141 30.758 29.700 -0.138 0.000 1.117 62 E HN 0.336 nan 8.360 nan 0.000 0.410 63 F N 2.586 122.412 119.950 -0.206 0.000 2.458 63 F HA 0.350 4.877 4.527 0.000 0.000 0.330 63 F C 0.706 176.408 175.800 -0.163 0.000 1.082 63 F CA -0.851 56.986 58.000 -0.273 0.000 0.995 63 F CB 1.463 40.026 39.000 -0.729 0.000 1.170 63 F HN 0.235 nan 8.300 nan 0.000 0.478 64 K N 3.277 123.780 120.400 0.172 0.000 2.183 64 K HA 0.276 4.596 4.320 0.000 0.000 0.272 64 K C -0.952 175.790 176.600 0.236 0.000 1.113 64 K CA -0.590 55.800 56.287 0.172 0.000 0.949 64 K CB 0.178 32.796 32.500 0.196 0.000 1.365 64 K HN 0.476 nan 8.250 nan 0.000 0.420 65 L N 3.595 124.917 121.223 0.164 0.000 2.315 65 L HA 0.209 4.549 4.340 0.000 0.000 0.283 65 L C -0.709 176.249 176.870 0.146 0.000 1.089 65 L CA 0.399 55.358 54.840 0.197 0.000 0.833 65 L CB 0.652 42.829 42.059 0.196 0.000 1.170 65 L HN 0.417 nan 8.230 nan 0.000 0.442 66 E N 2.103 122.380 120.200 0.127 0.000 2.227 66 E HA 0.648 4.998 4.350 0.000 0.000 0.268 66 E C -0.784 175.662 176.600 -0.256 0.000 0.907 66 E CA -0.451 55.927 56.400 -0.037 0.000 0.786 66 E CB 1.761 31.485 29.700 0.040 0.000 1.191 66 E HN 0.706 nan 8.360 nan 0.000 0.411 67 T N -1.116 113.197 114.554 -0.402 0.000 2.885 67 T HA 0.564 4.914 4.350 0.000 0.000 0.285 67 T C -0.357 173.952 174.700 -0.652 0.000 1.019 67 T CA -0.634 61.244 62.100 -0.371 0.000 1.010 67 T CB 0.515 69.287 68.868 -0.160 0.000 1.022 67 T HN 0.303 nan 8.240 nan 0.000 0.466 68 F N 0.792 120.781 119.950 0.064 0.000 2.881 68 F HA 0.474 5.001 4.527 0.000 0.000 0.343 68 F C 1.435 177.265 175.800 0.050 0.000 1.233 68 F CA -1.063 56.976 58.000 0.064 0.000 1.262 68 F CB 0.221 39.258 39.000 0.062 0.000 0.980 68 F HN 0.960 nan 8.300 nan 0.000 0.506 69 G N 0.255 109.128 108.800 0.120 0.000 2.664 69 G HA2 0.128 4.088 3.960 0.000 0.000 0.242 69 G HA3 0.128 4.088 3.960 0.000 0.000 0.242 69 G C 0.668 175.624 174.900 0.093 0.000 1.225 69 G CA -0.210 44.947 45.100 0.095 0.000 0.849 69 G HN 0.489 nan 8.290 nan 0.000 0.581 70 E N -0.907 119.337 120.200 0.074 0.000 2.364 70 E HA 0.118 4.468 4.350 0.000 0.000 0.196 70 E C 1.016 177.645 176.600 0.049 0.000 0.990 70 E CA 0.629 57.066 56.400 0.063 0.000 0.886 70 E CB 0.428 30.160 29.700 0.053 0.000 0.866 70 E HN 0.466 nan 8.360 nan 0.000 0.493 71 S N -1.100 114.629 115.700 0.047 0.000 2.685 71 S HA 0.317 4.787 4.470 0.000 0.000 0.282 71 S C 0.541 175.164 174.600 0.038 0.000 1.159 71 S CA -0.838 57.387 58.200 0.041 0.000 0.833 71 S CB 1.027 64.254 63.200 0.046 0.000 1.151 71 S HN 0.036 nan 8.310 nan 0.000 0.485 72 L N 0.720 121.965 121.223 0.036 0.000 2.093 72 L HA -0.029 4.311 4.340 0.000 0.000 0.208 72 L C 2.806 179.782 176.870 0.177 0.000 1.085 72 L CA 1.703 56.566 54.840 0.039 0.000 0.755 72 L CB -0.373 41.722 42.059 0.061 0.000 0.904 72 L HN 0.980 nan 8.230 nan 0.000 0.435 73 E N -0.069 120.220 120.200 0.149 0.000 2.051 73 E HA -0.309 4.041 4.350 0.000 0.000 0.192 73 E C 2.022 178.705 176.600 0.138 0.000 0.991 73 E CA 1.540 58.029 56.400 0.149 0.000 0.799 73 E CB 0.059 29.809 29.700 0.083 0.000 0.748 73 E HN 0.430 nan 8.360 nan 0.000 0.449 74 E N -0.105 120.152 120.200 0.096 0.000 2.106 74 E HA -0.171 4.179 4.350 0.000 0.000 0.192 74 E C 1.669 178.309 176.600 0.066 0.000 0.984 74 E CA 1.210 57.657 56.400 0.078 0.000 0.806 74 E CB 0.045 29.783 29.700 0.064 0.000 0.750 74 E HN 0.269 nan 8.360 nan 0.000 0.458 75 N N -1.025 117.706 118.700 0.052 0.000 2.216 75 N HA -0.130 4.610 4.740 0.000 0.000 0.183 75 N C 1.329 176.755 175.510 -0.140 0.000 1.017 75 N CA 0.861 53.901 53.050 -0.017 0.000 0.861 75 N CB -0.041 38.497 38.487 0.085 0.000 0.986 75 N HN 0.152 nan 8.380 nan 0.000 0.428 76 Y N 0.754 121.060 120.300 0.010 0.000 2.242 76 Y HA -0.106 4.444 4.550 0.000 0.000 0.291 76 Y C 2.497 178.370 175.900 -0.045 0.000 1.137 76 Y CA 1.027 59.120 58.100 -0.012 0.000 1.181 76 Y CB -0.186 38.306 38.460 0.054 0.000 0.989 76 Y HN 0.057 nan 8.280 nan 0.000 0.527 77 Q N 0.207 120.095 119.800 0.147 0.000 2.167 77 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 77 Q C 1.871 177.923 176.000 0.088 0.000 0.970 77 Q CA 1.378 57.243 55.803 0.104 0.000 0.855 77 Q CB -0.359 28.437 28.738 0.096 0.000 0.911 77 Q HN 0.525 nan 8.270 nan 0.000 0.438 78 L N -1.100 120.149 121.223 0.044 0.000 2.049 78 L HA -0.094 4.246 4.340 0.000 0.000 0.203 78 L C 2.303 179.155 176.870 -0.031 0.000 1.074 78 L CA 0.800 55.676 54.840 0.059 0.000 0.749 78 L CB -0.411 41.661 42.059 0.022 0.000 0.907 78 L HN 0.278 nan 8.230 nan 0.000 0.439 79 M N -0.138 119.337 119.600 -0.208 0.000 2.149 79 M HA -0.261 4.219 4.480 0.000 0.000 0.261 79 M C 2.301 178.545 176.300 -0.093 0.000 1.064 79 M CA 1.710 56.859 55.300 -0.252 0.000 1.102 79 M CB -0.829 31.394 32.600 -0.629 0.000 1.369 79 M HN 0.214 nan 8.290 nan 0.000 0.408 80 K N 0.051 120.434 120.400 -0.028 0.000 2.057 80 K HA -0.170 4.150 4.320 0.000 0.000 0.206 80 K C 1.381 177.991 176.600 0.016 0.000 1.050 80 K CA 1.577 57.872 56.287 0.014 0.000 0.935 80 K CB 0.116 32.649 32.500 0.054 0.000 0.715 80 K HN 0.147 nan 8.250 nan 0.000 0.439 81 D N 0.223 120.664 120.400 0.068 0.000 2.077 81 D HA -0.154 4.486 4.640 0.000 0.000 0.196 81 D C 1.596 177.910 176.300 0.022 0.000 0.986 81 D CA 0.942 55.026 54.000 0.141 0.000 0.829 81 D CB -0.432 40.562 40.800 0.323 0.000 0.983 81 D HN 0.143 nan 8.370 nan 0.000 0.453 82 F N 1.406 121.115 119.950 -0.401 0.000 2.091 82 F HA -0.242 4.285 4.527 0.000 0.000 0.299 82 F C 2.088 177.580 175.800 -0.513 0.000 1.103 82 F CA 1.157 58.576 58.000 -0.969 0.000 1.228 82 F CB -0.400 37.943 39.000 -1.096 0.000 0.984 82 F HN -0.175 nan 8.300 nan 0.000 0.477 83 V N 0.743 120.407 119.914 -0.416 0.000 2.270 83 V HA -0.292 3.828 4.120 0.000 0.000 0.245 83 V C 2.202 178.135 176.094 -0.269 0.000 1.043 83 V CA 2.104 64.180 62.300 -0.374 0.000 1.014 83 V CB -0.876 30.838 31.823 -0.182 0.000 0.645 83 V HN 0.359 nan 8.190 nan 0.000 0.447 84 N N 0.387 118.996 118.700 -0.152 0.000 2.364 84 N HA -0.162 4.578 4.740 0.000 0.000 0.183 84 N C 1.377 176.840 175.510 -0.078 0.000 1.022 84 N CA 1.333 54.333 53.050 -0.084 0.000 0.883 84 N CB -0.270 38.200 38.487 -0.028 0.000 0.965 84 N HN 0.510 nan 8.380 nan 0.000 0.438 85 D N 0.570 120.902 120.400 -0.115 0.000 2.277 85 D HA 0.042 4.682 4.640 0.000 0.000 0.208 85 D C 1.796 178.027 176.300 -0.116 0.000 0.962 85 D CA 0.367 54.333 54.000 -0.057 0.000 0.865 85 D CB 0.143 40.971 40.800 0.048 0.000 0.939 85 D HN 0.358 nan 8.370 nan 0.000 0.510 86 I N 0.014 120.449 120.570 -0.224 0.000 3.419 86 I HA -0.029 4.141 4.170 0.000 0.000 0.286 86 I C 1.730 177.801 176.117 -0.077 0.000 1.268 86 I CA 0.322 61.525 61.300 -0.162 0.000 1.414 86 I CB 0.221 38.080 38.000 -0.235 0.000 1.074 86 I HN -0.095 nan 8.210 nan 0.000 0.457 87 L N -0.331 120.844 121.223 -0.079 0.000 2.515 87 L HA 0.068 4.408 4.340 0.000 0.000 0.223 87 L C 2.540 179.397 176.870 -0.022 0.000 1.079 87 L CA 0.465 55.279 54.840 -0.042 0.000 0.857 87 L CB -0.246 41.784 42.059 -0.049 0.000 1.050 87 L HN 0.201 nan 8.230 nan 0.000 0.476 88 S N -0.774 114.913 115.700 -0.022 0.000 2.428 88 S HA -0.026 4.444 4.470 0.000 0.000 0.230 88 S C 0.886 175.481 174.600 -0.009 0.000 1.014 88 S CA 0.436 58.631 58.200 -0.009 0.000 0.957 88 S CB -0.090 63.109 63.200 -0.001 0.000 0.784 88 S HN 0.079 nan 8.310 nan 0.000 0.499 89 K N 2.262 122.650 120.400 -0.020 0.000 2.293 89 K HA 0.347 4.667 4.320 0.000 0.000 0.267 89 K C 0.866 177.463 176.600 -0.006 0.000 1.010 89 K CA -0.570 55.694 56.287 -0.038 0.000 0.875 89 K CB 1.452 33.901 32.500 -0.085 0.000 1.106 89 K HN 0.348 nan 8.250 nan 0.000 0.450 90 K N 2.607 123.029 120.400 0.038 0.000 2.160 90 K HA -0.153 4.167 4.320 0.000 0.000 0.206 90 K C 0.080 176.809 176.600 0.216 0.000 1.047 90 K CA 1.277 57.633 56.287 0.115 0.000 0.930 90 K CB -0.352 32.234 32.500 0.143 0.000 0.720 90 K HN 0.460 nan 8.250 nan 0.000 0.450 91 F N -1.069 118.905 119.950 0.040 0.000 2.588 91 F HA 0.566 5.093 4.527 0.000 0.000 0.314 91 F C -1.466 174.373 175.800 0.065 0.000 1.134 91 F CA -1.445 56.589 58.000 0.057 0.000 0.961 91 F CB 1.651 40.679 39.000 0.045 0.000 1.239 91 F HN -0.318 nan 8.300 nan 0.000 0.448 92 V N 2.798 122.753 119.914 0.067 0.000 2.483 92 V HA 0.471 4.591 4.120 0.000 0.000 0.295 92 V C -0.228 175.917 176.094 0.084 0.000 1.035 92 V CA -0.535 61.753 62.300 -0.020 0.000 0.896 92 V CB 2.047 33.882 31.823 0.019 0.000 0.986 92 V HN 0.935 nan 8.190 nan 0.000 0.447 93 T N 6.452 121.062 114.554 0.093 0.000 2.728 93 T HA 0.462 4.812 4.350 0.000 0.000 0.296 93 T C -0.261 174.615 174.700 0.294 0.000 0.940 93 T CA -0.059 62.194 62.100 0.254 0.000 1.013 93 T CB 0.710 69.727 68.868 0.247 0.000 0.912 93 T HN 0.454 nan 8.240 nan 0.000 0.484 94 L N 3.081 124.481 121.223 0.295 0.000 2.399 94 L HA 0.485 4.825 4.340 0.000 0.000 0.266 94 L C 0.262 177.426 176.870 0.490 0.000 1.114 94 L CA -0.362 54.658 54.840 0.300 0.000 0.804 94 L CB 0.919 43.118 42.059 0.235 0.000 1.146 94 L HN 0.613 nan 8.230 nan 0.000 0.451 95 E N 3.118 123.575 120.200 0.428 0.000 2.191 95 E HA 0.135 4.485 4.350 0.000 0.000 0.263 95 E C -1.986 174.765 176.600 0.252 0.000 0.881 95 E CA -0.757 55.818 56.400 0.291 0.000 0.757 95 E CB 1.180 31.066 29.700 0.310 0.000 1.147 95 E HN 0.568 nan 8.360 nan 0.000 0.414 96 Y N 4.345 124.627 120.300 -0.030 0.000 2.434 96 Y HA 0.238 4.788 4.550 0.000 0.000 0.341 96 Y C -0.795 174.971 175.900 -0.223 0.000 0.965 96 Y CA -0.793 57.215 58.100 -0.153 0.000 1.205 96 Y CB 0.918 39.200 38.460 -0.296 0.000 1.121 96 Y HN 0.569 nan 8.280 nan 0.000 0.507 97 Q N 4.459 124.089 119.800 -0.283 0.000 2.333 97 Q HA 0.633 4.973 4.340 0.000 0.000 0.267 97 Q C -0.918 174.700 176.000 -0.636 0.000 1.012 97 Q CA -0.510 55.043 55.803 -0.415 0.000 0.824 97 Q CB 1.474 30.064 28.738 -0.247 0.000 1.290 97 Q HN 0.781 nan 8.270 nan 0.000 0.449 98 T N -0.844 113.201 114.554 -0.849 0.000 2.778 98 T HA 0.309 4.659 4.350 0.000 0.000 0.293 98 T C 0.543 174.885 174.700 -0.596 0.000 1.144 98 T CA -0.716 60.872 62.100 -0.853 0.000 1.010 98 T CB 0.999 69.029 68.868 -1.397 0.000 1.325 98 T HN 0.607 nan 8.240 nan 0.000 0.515 99 E N 0.044 119.974 120.200 -0.450 0.000 2.118 99 E HA -0.099 4.251 4.350 0.000 0.000 0.195 99 E C 1.851 178.290 176.600 -0.268 0.000 0.992 99 E CA 1.837 58.064 56.400 -0.288 0.000 0.804 99 E CB -0.491 29.083 29.700 -0.209 0.000 0.741 99 E HN 0.727 nan 8.360 nan 0.000 0.458 100 I N -2.029 118.335 120.570 -0.344 0.000 2.867 100 I HA 0.138 4.308 4.170 0.000 0.000 0.265 100 I C 0.511 176.550 176.117 -0.130 0.000 1.162 100 I CA -0.149 61.033 61.300 -0.196 0.000 1.471 100 I CB 0.210 38.158 38.000 -0.086 0.000 1.123 100 I HN -0.114 nan 8.210 nan 0.000 0.440 101 F N 0.276 120.089 119.950 -0.227 0.000 2.643 101 F HA 0.641 5.168 4.527 0.000 0.000 0.314 101 F C -0.581 175.039 175.800 -0.300 0.000 1.096 101 F CA -1.296 56.559 58.000 -0.241 0.000 0.953 101 F CB 1.269 40.107 39.000 -0.270 0.000 1.345 101 F HN -0.145 nan 8.300 nan 0.000 0.468 102 Q N 3.038 122.879 119.800 0.067 0.000 3.064 102 Q HA 0.505 4.845 4.340 0.000 0.000 0.258 102 Q C -1.386 174.489 176.000 -0.208 0.000 0.972 102 Q CA -0.582 55.158 55.803 -0.105 0.000 0.761 102 Q CB 1.503 30.169 28.738 -0.121 0.000 1.281 102 Q HN 0.816 nan 8.270 nan 0.000 0.455 103 V N -0.680 119.139 119.914 -0.158 0.000 3.134 103 V HA 0.651 4.771 4.120 0.000 0.000 0.313 103 V C -0.797 175.136 176.094 -0.268 0.000 1.069 103 V CA -0.431 61.774 62.300 -0.159 0.000 1.048 103 V CB 0.788 32.551 31.823 -0.101 0.000 1.119 103 V HN 0.397 nan 8.190 nan 0.000 0.461 104 Y N 0.051 120.467 120.300 0.193 0.000 2.576 104 Y HA 0.849 5.399 4.550 0.000 0.000 0.346 104 Y C 0.251 176.451 175.900 0.500 0.000 1.018 104 Y CA -0.395 57.828 58.100 0.204 0.000 1.050 104 Y CB 2.248 40.538 38.460 -0.283 0.000 1.280 104 Y HN 1.039 nan 8.280 nan 0.000 0.474 105 A N 0.606 123.838 122.820 0.687 0.000 2.401 105 A HA 0.646 4.966 4.320 0.000 0.000 0.310 105 A C -1.441 176.428 177.584 0.476 0.000 1.075 105 A CA -0.790 51.518 52.037 0.451 0.000 0.746 105 A CB 0.866 19.932 19.000 0.110 0.000 1.277 105 A HN 0.690 nan 8.150 nan 0.000 0.425 106 D N 2.518 123.124 120.400 0.342 0.000 2.540 106 D HA 0.355 4.996 4.640 0.000 0.000 0.251 106 D C -0.002 176.429 176.300 0.219 0.000 1.159 106 D CA 0.251 54.452 54.000 0.335 0.000 0.974 106 D CB 0.355 41.241 40.800 0.145 0.000 0.996 106 D HN 0.443 nan 8.370 nan 0.000 0.512 107 L N 0.618 121.956 121.223 0.192 0.000 2.464 107 L HA 0.534 4.874 4.340 0.000 0.000 0.264 107 L C 0.658 177.694 176.870 0.277 0.000 1.199 107 L CA -0.486 54.439 54.840 0.142 0.000 0.818 107 L CB 0.663 42.624 42.059 -0.164 0.000 1.102 107 L HN 0.157 nan 8.230 nan 0.000 0.473 108 A N 2.748 125.769 122.820 0.335 0.000 2.375 108 A HA 0.379 4.699 4.320 0.000 0.000 0.295 108 A C -0.619 177.168 177.584 0.340 0.000 1.066 108 A CA -0.582 51.638 52.037 0.305 0.000 0.722 108 A CB 1.315 20.422 19.000 0.178 0.000 1.206 108 A HN 0.606 nan 8.150 nan 0.000 0.435 109 L N 3.203 124.584 121.223 0.263 0.000 2.700 109 L HA 0.079 4.419 4.340 0.000 0.000 0.272 109 L C 1.085 177.900 176.870 -0.092 0.000 1.176 109 L CA 1.182 56.002 54.840 -0.033 0.000 0.961 109 L CB 0.396 42.411 42.059 -0.074 0.000 1.249 109 L HN 0.934 nan 8.230 nan 0.000 0.487 110 A N 4.815 127.523 122.820 -0.185 0.000 1.871 110 A HA 0.045 4.365 4.320 0.000 0.000 0.211 110 A C 0.348 177.851 177.584 -0.135 0.000 1.207 110 A CA 0.829 52.797 52.037 -0.116 0.000 0.620 110 A CB 0.059 19.011 19.000 -0.080 0.000 0.860 110 A HN 0.777 nan 8.150 nan 0.000 0.450 111 D N -1.874 118.410 120.400 -0.193 0.000 2.688 111 D HA 0.360 5.000 4.640 0.000 0.000 0.210 111 D C -1.663 174.536 176.300 -0.168 0.000 1.333 111 D CA -0.170 53.744 54.000 -0.143 0.000 0.920 111 D CB 1.499 42.242 40.800 -0.095 0.000 1.554 111 D HN 0.178 nan 8.370 nan 0.000 0.579 112 V N 3.360 123.191 119.914 -0.137 0.000 2.547 112 V HA 0.820 4.940 4.120 0.000 0.000 0.299 112 V C -0.333 175.736 176.094 -0.041 0.000 1.040 112 V CA -0.048 62.191 62.300 -0.102 0.000 0.913 112 V CB 1.821 33.580 31.823 -0.107 0.000 0.992 112 V HN 0.764 nan 8.190 nan 0.000 0.449 113 T N 3.432 117.982 114.554 -0.007 0.000 2.823 113 T HA 0.569 4.919 4.350 0.000 0.000 0.279 113 T C -0.705 174.041 174.700 0.076 0.000 0.998 113 T CA -0.751 61.362 62.100 0.022 0.000 0.994 113 T CB 1.437 70.312 68.868 0.012 0.000 0.960 113 T HN 0.716 nan 8.240 nan 0.000 0.448 114 K N 2.586 123.045 120.400 0.098 0.000 2.450 114 K HA 0.554 4.874 4.320 0.000 0.000 0.257 114 K C -0.570 176.108 176.600 0.129 0.000 0.953 114 K CA -0.506 55.895 56.287 0.190 0.000 0.844 114 K CB 1.237 33.868 32.500 0.219 0.000 1.103 114 K HN 0.970 nan 8.250 nan 0.000 0.429 115 T N -0.251 114.351 114.554 0.079 0.000 2.916 115 T HA 0.342 4.692 4.350 0.000 0.000 0.292 115 T C 0.249 174.737 174.700 -0.352 0.000 1.064 115 T CA -0.885 61.161 62.100 -0.090 0.000 1.011 115 T CB 1.569 70.368 68.868 -0.114 0.000 1.152 115 T HN 0.547 nan 8.240 nan 0.000 0.510 116 E N 0.146 120.084 120.200 -0.437 0.000 2.370 116 E HA 0.223 4.573 4.350 0.000 0.000 0.194 116 E C 0.584 176.613 176.600 -0.952 0.000 1.057 116 E CA -0.491 55.414 56.400 -0.825 0.000 1.011 116 E CB -0.006 29.502 29.700 -0.319 0.000 1.132 116 E HN 0.810 nan 8.360 nan 0.000 0.450 117 G N 1.169 109.502 108.800 -0.779 0.000 2.807 117 G HA2 0.187 4.147 3.960 0.000 0.000 0.316 117 G HA3 0.187 4.147 3.960 0.000 0.000 0.316 117 G C -0.634 173.933 174.900 -0.555 0.000 0.900 117 G CA -0.269 44.526 45.100 -0.508 0.000 1.499 117 G HN 0.124 nan 8.290 nan 0.000 0.484 118 Y N 0.978 121.148 120.300 -0.216 0.000 2.320 118 Y HA 0.474 5.024 4.550 0.000 0.000 0.324 118 Y C 1.470 177.284 175.900 -0.143 0.000 1.190 118 Y CA -0.369 57.581 58.100 -0.251 0.000 1.215 118 Y CB 1.856 40.137 38.460 -0.298 0.000 1.221 118 Y HN 0.443 nan 8.280 nan 0.000 0.486 119 G N 1.817 110.650 108.800 0.056 0.000 2.964 119 G HA2 0.202 4.162 3.960 0.000 0.000 0.191 119 G HA3 0.202 4.162 3.960 0.000 0.000 0.191 119 G C -0.602 174.318 174.900 0.033 0.000 1.978 119 G CA -0.475 44.640 45.100 0.026 0.000 0.861 119 G HN 0.424 nan 8.290 nan 0.000 0.584 120 K N 1.247 121.667 120.400 0.032 0.000 2.244 120 K HA 0.271 4.591 4.320 0.000 0.000 0.260 120 K C -0.613 176.003 176.600 0.028 0.000 0.951 120 K CA -0.570 55.736 56.287 0.033 0.000 0.826 120 K CB 1.367 33.891 32.500 0.040 0.000 1.108 120 K HN 0.406 nan 8.250 nan 0.000 0.433 121 N N 1.366 120.077 118.700 0.019 0.000 2.747 121 N HA -0.184 4.556 4.740 0.000 0.000 0.249 121 N C 0.365 175.859 175.510 -0.027 0.000 1.107 121 N CA 1.186 54.242 53.050 0.011 0.000 0.707 121 N CB -1.202 37.303 38.487 0.030 0.000 1.054 121 N HN 1.140 nan 8.380 nan 0.000 0.555 122 G N -0.629 108.128 108.800 -0.072 0.000 2.246 122 G HA2 -0.330 3.630 3.960 0.000 0.000 0.273 122 G HA3 -0.330 3.630 3.960 0.000 0.000 0.273 122 G C 0.182 174.941 174.900 -0.236 0.000 1.055 122 G CA 0.855 45.797 45.100 -0.264 0.000 0.851 122 G HN 0.676 nan 8.290 nan 0.000 0.500 123 T N -0.502 114.027 114.554 -0.042 0.000 2.918 123 T HA 0.563 4.913 4.350 0.000 0.000 0.302 123 T C 0.195 174.956 174.700 0.101 0.000 1.045 123 T CA 0.024 62.154 62.100 0.051 0.000 1.114 123 T CB 0.133 69.008 68.868 0.012 0.000 0.965 123 T HN 0.242 nan 8.240 nan 0.000 0.540 124 F N 2.078 121.999 119.950 -0.049 0.000 2.469 124 F HA 0.503 5.030 4.527 0.000 0.000 0.332 124 F C 0.653 176.426 175.800 -0.044 0.000 1.103 124 F CA -0.839 57.168 58.000 0.013 0.000 0.979 124 F CB 2.090 41.089 39.000 -0.003 0.000 1.137 124 F HN 0.414 nan 8.300 nan 0.000 0.463 125 S N 3.406 119.193 115.700 0.145 0.000 2.745 125 S HA 0.460 4.930 4.470 0.000 0.000 0.283 125 S C -1.092 173.562 174.600 0.091 0.000 1.170 125 S CA -0.558 57.693 58.200 0.084 0.000 1.119 125 S CB 0.120 63.340 63.200 0.033 0.000 1.035 125 S HN 0.571 nan 8.310 nan 0.000 0.483 126 E N 2.785 123.050 120.200 0.109 0.000 2.393 126 E HA 0.419 4.769 4.350 0.000 0.000 0.273 126 E C -1.143 175.496 176.600 0.065 0.000 0.918 126 E CA -0.901 55.553 56.400 0.090 0.000 0.773 126 E CB 1.571 31.347 29.700 0.127 0.000 1.275 126 E HN 0.489 nan 8.360 nan 0.000 0.451 127 K N 1.087 121.506 120.400 0.031 0.000 2.213 127 K HA 0.546 4.866 4.320 0.000 0.000 0.270 127 K C -0.348 176.233 176.600 -0.032 0.000 1.002 127 K CA -0.455 55.834 56.287 0.003 0.000 0.868 127 K CB 1.496 33.988 32.500 -0.013 0.000 1.093 127 K HN 0.395 nan 8.250 nan 0.000 0.454 128 I N 2.458 122.990 120.570 -0.064 0.000 2.389 128 I HA 0.248 4.418 4.170 0.000 0.000 0.288 128 I C -0.889 175.100 176.117 -0.214 0.000 0.999 128 I CA -0.198 61.004 61.300 -0.163 0.000 1.129 128 I CB 1.537 39.458 38.000 -0.132 0.000 1.288 128 I HN 0.547 nan 8.210 nan 0.000 0.444 129 T N 6.786 121.167 114.554 -0.288 0.000 2.895 129 T HA 0.560 4.910 4.350 0.000 0.000 0.283 129 T C -0.832 173.660 174.700 -0.346 0.000 1.014 129 T CA -0.244 61.734 62.100 -0.203 0.000 1.037 129 T CB 1.091 69.882 68.868 -0.129 0.000 1.006 129 T HN 0.282 nan 8.240 nan 0.000 0.468 130 F N 0.757 120.706 119.950 -0.001 0.000 2.556 130 F HA 0.340 4.867 4.527 0.000 0.000 0.314 130 F C 0.075 175.878 175.800 0.005 0.000 1.106 130 F CA -1.093 56.925 58.000 0.031 0.000 0.911 130 F CB 1.914 40.974 39.000 0.099 0.000 1.190 130 F HN 0.418 nan 8.300 nan 0.000 0.448 131 D N 3.616 124.143 120.400 0.212 0.000 2.210 131 D HA 0.302 4.942 4.640 0.000 0.000 0.249 131 D C -0.121 176.235 176.300 0.093 0.000 1.078 131 D CA -0.077 53.984 54.000 0.103 0.000 0.875 131 D CB 1.787 42.624 40.800 0.062 0.000 1.175 131 D HN 0.161 nan 8.370 nan 0.000 0.440 132 I N 3.632 124.216 120.570 0.023 0.000 2.396 132 I HA 0.104 4.274 4.170 0.000 0.000 0.289 132 I C 1.471 177.557 176.117 -0.051 0.000 1.056 132 I CA -0.012 61.273 61.300 -0.026 0.000 1.365 132 I CB 0.902 38.854 38.000 -0.080 0.000 1.407 132 I HN 0.341 nan 8.210 nan 0.000 0.509 133 I N 4.248 124.778 120.570 -0.066 0.000 2.522 133 I HA 0.007 4.177 4.170 0.000 0.000 0.240 133 I C 0.569 176.581 176.117 -0.174 0.000 1.078 133 I CA 1.039 62.257 61.300 -0.137 0.000 1.422 133 I CB 0.162 38.035 38.000 -0.211 0.000 1.188 133 I HN 0.502 nan 8.210 nan 0.000 0.442 134 T N 2.247 116.704 114.554 -0.162 0.000 2.881 134 T HA 0.267 4.617 4.350 0.000 0.000 0.291 134 T C -0.545 174.112 174.700 -0.071 0.000 0.990 134 T CA -0.634 61.360 62.100 -0.177 0.000 0.976 134 T CB 1.943 70.622 68.868 -0.315 0.000 0.970 134 T HN -0.018 nan 8.240 nan 0.000 0.438 135 K N 2.836 123.158 120.400 -0.130 0.000 2.240 135 K HA 0.280 4.600 4.320 0.000 0.000 0.271 135 K C -0.827 175.708 176.600 -0.109 0.000 1.018 135 K CA -0.648 55.450 56.287 -0.316 0.000 0.874 135 K CB 0.651 32.851 32.500 -0.499 0.000 1.098 135 K HN 0.809 nan 8.250 nan 0.000 0.458 136 W N 3.704 125.171 121.300 0.279 0.000 3.118 136 W HA -0.277 4.383 4.660 0.000 0.000 0.444 136 W C -0.586 176.166 176.519 0.388 0.000 1.843 136 W CA -0.049 57.451 57.345 0.259 0.000 0.467 136 W CB -1.791 27.719 29.460 0.083 0.000 2.860 136 W HN 0.569 nan 8.180 nan 0.000 0.433 137 Y N 0.568 121.186 120.300 0.531 0.000 2.433 137 Y HA 0.747 5.297 4.550 0.000 0.000 0.337 137 Y C 0.008 176.204 175.900 0.494 0.000 1.026 137 Y CA -1.164 57.227 58.100 0.485 0.000 1.037 137 Y CB 1.182 39.995 38.460 0.589 0.000 1.245 137 Y HN 0.253 nan 8.280 nan 0.000 0.443 138 T N 0.633 115.374 114.554 0.313 0.000 2.856 138 T HA 0.278 4.628 4.350 0.000 0.000 0.292 138 T C -1.202 173.658 174.700 0.266 0.000 0.980 138 T CA -0.334 61.923 62.100 0.262 0.000 1.091 138 T CB 0.836 69.820 68.868 0.193 0.000 0.936 138 T HN 0.709 nan 8.240 nan 0.000 0.503 139 Y N 2.171 122.565 120.300 0.156 0.000 2.491 139 Y HA 0.411 4.961 4.550 0.000 0.000 0.334 139 Y C 0.045 176.002 175.900 0.095 0.000 0.969 139 Y CA -0.864 57.251 58.100 0.025 0.000 1.241 139 Y CB 0.454 38.741 38.460 -0.288 0.000 1.105 139 Y HN 0.798 nan 8.280 nan 0.000 0.503 140 E N 2.803 122.932 120.200 -0.118 0.000 2.244 140 E HA 0.233 4.583 4.350 0.000 0.000 0.266 140 E C -1.162 175.356 176.600 -0.136 0.000 0.914 140 E CA -1.395 54.972 56.400 -0.056 0.000 0.794 140 E CB 1.340 31.049 29.700 0.013 0.000 1.210 140 E HN 0.389 nan 8.360 nan 0.000 0.414 141 N N 2.138 120.813 118.700 -0.040 0.000 2.414 141 N HA 0.128 4.868 4.740 0.000 0.000 0.256 141 N C -1.358 174.189 175.510 0.062 0.000 1.029 141 N CA -0.275 52.778 53.050 0.005 0.000 0.948 141 N CB 0.510 39.016 38.487 0.030 0.000 1.102 141 N HN 0.341 nan 8.380 nan 0.000 0.496 142 L N 3.907 125.215 121.223 0.142 0.000 2.264 142 L HA 0.511 4.851 4.340 0.000 0.000 0.289 142 L C -0.762 176.305 176.870 0.329 0.000 1.044 142 L CA 0.049 55.013 54.840 0.207 0.000 0.807 142 L CB 0.468 42.668 42.059 0.234 0.000 1.192 142 L HN 0.553 nan 8.230 nan 0.000 0.425 143 T N 4.383 119.015 114.554 0.131 0.000 2.907 143 T HA 0.423 4.773 4.350 0.000 0.000 0.292 143 T C -0.207 174.218 174.700 -0.458 0.000 1.043 143 T CA -0.453 61.592 62.100 -0.091 0.000 1.003 143 T CB 1.494 70.253 68.868 -0.182 0.000 1.084 143 T HN 0.394 nan 8.240 nan 0.000 0.483 144 F N 0.365 119.582 119.950 -1.221 0.000 2.485 144 F HA 0.653 5.180 4.527 0.000 0.000 0.327 144 F C -0.340 175.117 175.800 -0.573 0.000 1.203 144 F CA -0.811 56.429 58.000 -1.266 0.000 1.295 144 F CB -0.115 37.801 39.000 -1.807 0.000 1.191 144 F HN 0.352 nan 8.300 nan 0.000 0.588 145 D N 0.554 120.718 120.400 -0.392 0.000 2.350 145 D HA 0.438 5.078 4.640 0.000 0.000 0.245 145 D C -1.152 175.073 176.300 -0.125 0.000 1.036 145 D CA -0.759 53.052 54.000 -0.315 0.000 0.848 145 D CB 1.740 42.429 40.800 -0.185 0.000 1.307 145 D HN 0.458 nan 8.370 nan 0.000 0.469 146 K N 1.143 121.459 120.400 -0.139 0.000 2.123 146 K HA 0.535 4.855 4.320 0.000 0.000 0.259 146 K C -1.087 175.493 176.600 -0.035 0.000 0.960 146 K CA -0.621 55.655 56.287 -0.019 0.000 0.872 146 K CB 0.834 33.331 32.500 -0.004 0.000 1.079 146 K HN 0.334 nan 8.250 nan 0.000 0.440 147 I N 3.581 124.143 120.570 -0.014 0.000 2.354 147 I HA 0.321 4.491 4.170 0.000 0.000 0.292 147 I C -0.289 175.813 176.117 -0.025 0.000 0.989 147 I CA -0.522 60.762 61.300 -0.026 0.000 1.188 147 I CB 1.291 39.274 38.000 -0.028 0.000 1.342 147 I HN 0.586 nan 8.210 nan 0.000 0.457 148 Q N 3.862 123.645 119.800 -0.029 0.000 2.309 148 Q HA 0.377 4.717 4.340 0.000 0.000 0.264 148 Q C -0.513 175.469 176.000 -0.029 0.000 1.008 148 Q CA -0.978 54.812 55.803 -0.022 0.000 0.853 148 Q CB 2.171 30.900 28.738 -0.015 0.000 1.314 148 Q HN 0.394 nan 8.270 nan 0.000 0.448 149 N N 0.788 119.474 118.700 -0.024 0.000 2.483 149 N HA 0.097 4.837 4.740 0.000 0.000 0.264 149 N C -0.161 175.357 175.510 0.012 0.000 1.197 149 N CA 0.253 53.280 53.050 -0.039 0.000 0.927 149 N CB 0.887 39.374 38.487 0.001 0.000 1.065 149 N HN 0.696 nan 8.380 nan 0.000 0.461 150 G N 1.590 110.391 108.800 0.002 0.000 2.527 150 G HA2 0.095 4.056 3.960 0.000 0.000 0.248 150 G HA3 0.095 4.056 3.960 0.000 0.000 0.248 150 G C -0.002 174.971 174.900 0.121 0.000 1.231 150 G CA -0.424 44.704 45.100 0.046 0.000 0.838 150 G HN 0.463 nan 8.290 nan 0.000 0.570 151 K N -0.128 120.325 120.400 0.088 0.000 2.295 151 K HA 0.235 4.555 4.320 0.000 0.000 0.270 151 K C -0.099 176.558 176.600 0.095 0.000 1.011 151 K CA -0.385 55.954 56.287 0.087 0.000 0.953 151 K CB 1.354 33.881 32.500 0.044 0.000 0.956 151 K HN 0.172 nan 8.250 nan 0.000 0.477 152 V N 4.497 124.446 119.914 0.059 0.000 2.461 152 V HA 0.269 4.389 4.120 0.000 0.000 0.275 152 V C 0.124 176.215 176.094 -0.004 0.000 1.047 152 V CA -0.396 61.911 62.300 0.012 0.000 0.955 152 V CB 0.269 32.038 31.823 -0.092 0.000 0.988 152 V HN 0.536 nan 8.190 nan 0.000 0.471 153 I N 3.352 123.920 120.570 -0.003 0.000 2.545 153 I HA 0.645 4.815 4.170 0.000 0.000 0.292 153 I C 0.437 176.543 176.117 -0.019 0.000 1.040 153 I CA -0.761 60.534 61.300 -0.007 0.000 1.068 153 I CB 1.950 39.951 38.000 0.002 0.000 1.251 153 I HN 0.642 nan 8.210 nan 0.000 0.424 154 A N 4.071 126.880 122.820 -0.019 0.000 2.451 154 A HA 0.530 4.850 4.320 0.000 0.000 0.266 154 A C 1.200 178.776 177.584 -0.014 0.000 1.119 154 A CA 0.760 52.785 52.037 -0.020 0.000 0.786 154 A CB -0.424 18.567 19.000 -0.015 0.000 1.061 154 A HN 1.288 nan 8.150 nan 0.000 0.503 155 G N 1.800 110.590 108.800 -0.016 0.000 2.336 155 G HA2 -0.313 3.647 3.960 0.000 0.000 0.233 155 G HA3 -0.313 3.647 3.960 0.000 0.000 0.233 155 G C 1.083 175.981 174.900 -0.003 0.000 1.053 155 G CA 0.754 45.850 45.100 -0.006 0.000 0.625 155 G HN 0.592 nan 8.290 nan 0.000 0.511 156 M N 0.767 120.362 119.600 -0.008 0.000 2.394 156 M HA 0.190 4.670 4.480 0.000 0.000 0.266 156 M C 1.134 177.428 176.300 -0.011 0.000 1.098 156 M CA 0.952 56.249 55.300 -0.005 0.000 1.149 156 M CB 0.123 32.722 32.600 -0.002 0.000 1.369 156 M HN 0.243 nan 8.290 nan 0.000 0.450 157 S N 0.564 116.247 115.700 -0.027 0.000 2.713 157 S HA 0.242 4.712 4.470 0.000 0.000 0.283 157 S C 0.021 174.533 174.600 -0.147 0.000 1.161 157 S CA -0.715 57.458 58.200 -0.045 0.000 0.999 157 S CB 1.624 64.813 63.200 -0.019 0.000 1.039 157 S HN 0.130 nan 8.310 nan 0.000 0.548 158 K N 2.109 122.372 120.400 -0.228 0.000 2.219 158 K HA 0.414 4.734 4.320 0.000 0.000 0.280 158 K C -0.987 175.329 176.600 -0.473 0.000 1.104 158 K CA -0.121 55.833 56.287 -0.556 0.000 0.925 158 K CB -0.685 31.369 32.500 -0.743 0.000 1.261 158 K HN 0.558 nan 8.250 nan 0.000 0.445 159 I N 0.158 120.432 120.570 -0.494 0.000 2.913 159 I HA 0.319 4.489 4.170 0.000 0.000 0.302 159 I C -1.431 174.469 176.117 -0.362 0.000 1.246 159 I CA -1.244 59.847 61.300 -0.347 0.000 1.010 159 I CB 1.425 39.321 38.000 -0.172 0.000 1.259 159 I HN 0.207 nan 8.210 nan 0.000 0.434 160 Y N 3.133 123.410 120.300 -0.039 0.000 2.804 160 Y HA 0.736 5.286 4.550 0.000 0.000 0.330 160 Y C 0.812 176.710 175.900 -0.003 0.000 1.092 160 Y CA -0.378 57.734 58.100 0.019 0.000 1.315 160 Y CB 1.114 39.591 38.460 0.028 0.000 1.188 160 Y HN 0.831 nan 8.280 nan 0.000 0.512 161 G N -0.030 108.823 108.800 0.088 0.000 3.016 161 G HA2 0.608 4.568 3.960 0.000 0.000 0.270 161 G HA3 0.608 4.568 3.960 0.000 0.000 0.270 161 G C 0.413 175.338 174.900 0.041 0.000 1.352 161 G CA -0.285 44.842 45.100 0.046 0.000 1.060 161 G HN 0.876 nan 8.290 nan 0.000 0.538 162 G N -0.738 108.076 108.800 0.022 0.000 2.583 162 G HA2 -0.035 3.925 3.960 0.000 0.000 0.292 162 G HA3 -0.035 3.925 3.960 0.000 0.000 0.292 162 G C 0.761 175.673 174.900 0.019 0.000 1.203 162 G CA 1.301 46.411 45.100 0.016 0.000 0.987 162 G HN 2.092 nan 8.290 nan 0.000 0.554 163 T N -0.140 114.424 114.554 0.018 0.000 2.902 163 T HA 0.608 4.958 4.350 0.000 0.000 0.301 163 T C 0.692 175.405 174.700 0.021 0.000 1.012 163 T CA 0.683 62.792 62.100 0.015 0.000 1.151 163 T CB 1.193 70.067 68.868 0.011 0.000 0.946 163 T HN 2.172 nan 8.240 nan 0.000 0.542 164 A N 4.859 127.688 122.820 0.014 0.000 2.498 164 A HA 0.470 4.791 4.320 0.000 0.000 0.239 164 A C -0.856 176.732 177.584 0.008 0.000 1.068 164 A CA -1.206 50.837 52.037 0.011 0.000 0.766 164 A CB -0.526 18.476 19.000 0.002 0.000 1.003 164 A HN 0.859 nan 8.150 nan 0.000 0.497 165 P HA 0.423 nan 4.420 nan 0.000 0.211 165 P C 0.281 177.594 177.300 0.022 0.000 1.856 165 P CA 0.669 63.765 63.100 -0.006 0.000 0.962 165 P CB -0.310 31.370 31.700 -0.033 0.000 1.785 166 G N 1.499 110.341 108.800 0.070 0.000 2.733 166 G HA2 -0.074 3.886 3.960 0.000 0.000 0.686 166 G HA3 -0.074 3.886 3.960 0.000 0.000 0.686 166 G C -1.015 173.997 174.900 0.186 0.000 1.373 166 G CA -0.650 44.546 45.100 0.161 0.000 0.838 166 G HN 0.838 nan 8.290 nan 0.000 0.588 167 N N -1.173 117.628 118.700 0.169 0.000 2.452 167 N HA 0.634 5.374 4.740 0.000 0.000 0.277 167 N C -0.901 174.646 175.510 0.062 0.000 1.078 167 N CA -0.834 52.272 53.050 0.094 0.000 0.947 167 N CB 1.493 39.999 38.487 0.031 0.000 1.655 167 N HN 1.551 nan 8.380 nan 0.000 0.490 168 Y N -0.156 120.069 120.300 -0.125 0.000 2.338 168 Y HA 0.613 5.163 4.550 0.000 0.000 0.333 168 Y C -1.188 174.606 175.900 -0.176 0.000 0.968 168 Y CA -1.001 56.955 58.100 -0.240 0.000 1.123 168 Y CB 1.641 39.807 38.460 -0.490 0.000 1.165 168 Y HN 0.275 nan 8.280 nan 0.000 0.452 169 K N 4.403 124.764 120.400 -0.065 0.000 2.156 169 K HA 0.255 4.576 4.320 0.000 0.000 0.271 169 K C -1.516 175.090 176.600 0.010 0.000 0.995 169 K CA -0.843 55.421 56.287 -0.038 0.000 0.890 169 K CB 1.615 34.122 32.500 0.010 0.000 1.073 169 K HN 0.772 nan 8.250 nan 0.000 0.454 170 Y N 2.730 123.056 120.300 0.044 0.000 2.539 170 Y HA 0.170 4.720 4.550 0.000 0.000 0.352 170 Y C 0.566 176.496 175.900 0.050 0.000 1.004 170 Y CA -0.198 57.959 58.100 0.096 0.000 1.278 170 Y CB 0.063 38.569 38.460 0.077 0.000 1.136 170 Y HN 0.354 nan 8.280 nan 0.000 0.528 171 I N 2.002 122.665 120.570 0.155 0.000 3.205 171 I HA 0.425 4.595 4.170 0.000 0.000 0.310 171 I C -0.390 175.775 176.117 0.080 0.000 1.089 171 I CA -1.543 59.813 61.300 0.093 0.000 1.023 171 I CB 1.154 39.187 38.000 0.054 0.000 1.269 171 I HN 0.178 nan 8.210 nan 0.000 0.512 172 K N 1.218 121.648 120.400 0.050 0.000 2.300 172 K HA 0.540 4.860 4.320 0.000 0.000 0.264 172 K C 0.233 176.846 176.600 0.022 0.000 1.083 172 K CA 0.563 56.872 56.287 0.037 0.000 0.958 172 K CB 0.301 32.818 32.500 0.029 0.000 1.318 172 K HN 0.777 nan 8.250 nan 0.000 0.448 173 G N 1.831 110.639 108.800 0.014 0.000 2.490 173 G HA2 -0.398 3.562 3.960 0.000 0.000 0.214 173 G HA3 -0.398 3.562 3.960 0.000 0.000 0.214 173 G C 1.071 175.968 174.900 -0.004 0.000 1.151 173 G CA 0.510 45.612 45.100 0.002 0.000 0.684 173 G HN 0.618 nan 8.290 nan 0.000 0.518 174 T N -0.647 113.908 114.554 0.003 0.000 2.937 174 T HA 0.321 4.671 4.350 0.000 0.000 0.260 174 T C 1.987 176.683 174.700 -0.007 0.000 1.051 174 T CA 1.718 63.818 62.100 -0.001 0.000 1.141 174 T CB -0.239 68.633 68.868 0.006 0.000 0.879 174 T HN 1.766 nan 8.240 nan 0.000 0.459 175 S N 1.871 117.575 115.700 0.006 0.000 4.092 175 S HA -0.278 4.192 4.470 0.000 0.000 0.538 175 S C 0.145 174.755 174.600 0.017 0.000 0.930 175 S CA 1.736 59.944 58.200 0.012 0.000 3.400 175 S CB -1.427 61.767 63.200 -0.010 0.000 2.347 175 S HN 1.058 nan 8.310 nan 0.000 0.539 176 Y N 0.923 121.125 120.300 -0.164 0.000 2.338 176 Y HA 0.690 5.240 4.550 0.000 0.000 0.333 176 Y C -0.331 175.402 175.900 -0.278 0.000 0.968 176 Y CA -0.180 57.767 58.100 -0.253 0.000 1.123 176 Y CB 1.512 39.746 38.460 -0.377 0.000 1.165 176 Y HN 0.551 nan 8.280 nan 0.000 0.452 177 T N 1.586 116.064 114.554 -0.125 0.000 2.812 177 T HA 0.446 4.796 4.350 0.000 0.000 0.282 177 T C -0.916 173.754 174.700 -0.049 0.000 0.990 177 T CA -0.688 61.339 62.100 -0.122 0.000 0.960 177 T CB 0.344 69.188 68.868 -0.040 0.000 0.948 177 T HN 0.569 nan 8.240 nan 0.000 0.438 178 Y N 3.155 123.486 120.300 0.051 0.000 2.712 178 Y HA 0.104 4.654 4.550 0.000 0.000 0.333 178 Y C 1.760 177.692 175.900 0.053 0.000 1.225 178 Y CA -0.348 57.794 58.100 0.069 0.000 1.499 178 Y CB 0.111 38.580 38.460 0.015 0.000 1.288 178 Y HN 0.862 nan 8.280 nan 0.000 0.575 179 Y N 1.559 121.929 120.300 0.117 0.000 2.114 179 Y HA 0.241 4.791 4.550 0.000 0.000 0.284 179 Y C 1.171 177.105 175.900 0.055 0.000 1.143 179 Y CA 0.844 58.978 58.100 0.057 0.000 1.135 179 Y CB -0.425 38.050 38.460 0.025 0.000 0.980 179 Y HN 0.578 nan 8.280 nan 0.000 0.499 180 G N -0.660 107.531 108.800 -1.015 0.000 2.510 180 G HA2 0.424 4.384 3.960 0.000 0.000 0.277 180 G HA3 0.424 4.384 3.960 0.000 0.000 0.277 180 G C -1.821 172.641 174.900 -0.730 0.000 1.223 180 G CA -0.869 43.782 45.100 -0.748 0.000 0.887 180 G HN 0.191 nan 8.290 nan 0.000 0.485 181 E N 0.257 120.181 120.200 -0.460 0.000 2.266 181 E HA 0.483 4.833 4.350 0.000 0.000 0.268 181 E C -0.441 176.081 176.600 -0.129 0.000 0.879 181 E CA -0.686 55.564 56.400 -0.250 0.000 0.762 181 E CB 2.097 31.702 29.700 -0.158 0.000 1.199 181 E HN 0.614 nan 8.360 nan 0.000 0.422 182 S N 2.187 117.870 115.700 -0.029 0.000 2.509 182 S HA 0.043 4.513 4.470 0.000 0.000 0.287 182 S C 0.235 174.840 174.600 0.008 0.000 1.248 182 S CA -0.242 57.982 58.200 0.040 0.000 1.089 182 S CB 0.282 63.517 63.200 0.059 0.000 0.900 182 S HN 0.747 nan 8.310 nan 0.000 0.496 183 D N 1.049 121.459 120.400 0.017 0.000 2.760 183 D HA -0.181 4.459 4.640 0.000 0.000 0.244 183 D C 0.041 176.334 176.300 -0.012 0.000 1.123 183 D CA 0.630 54.633 54.000 0.006 0.000 0.719 183 D CB -1.434 39.369 40.800 0.006 0.000 1.045 183 D HN 0.660 nan 8.370 nan 0.000 0.426 184 I N 0.540 121.097 120.570 -0.022 0.000 2.700 184 I HA -0.113 4.057 4.170 0.000 0.000 0.261 184 I C 1.688 177.794 176.117 -0.018 0.000 1.219 184 I CA 1.313 62.592 61.300 -0.035 0.000 1.463 184 I CB -0.106 37.862 38.000 -0.053 0.000 1.092 184 I HN 0.297 nan 8.210 nan 0.000 0.452 185 D N 0.334 120.730 120.400 -0.006 0.000 2.351 185 D HA -0.203 4.437 4.640 0.000 0.000 0.216 185 D C 2.315 178.612 176.300 -0.005 0.000 0.968 185 D CA 0.893 54.894 54.000 0.002 0.000 0.899 185 D CB -0.003 40.800 40.800 0.006 0.000 0.907 185 D HN 0.497 nan 8.370 nan 0.000 0.514 186 R N -0.460 120.034 120.500 -0.010 0.000 2.119 186 R HA -0.015 4.325 4.340 0.000 0.000 0.222 186 R C 0.253 176.546 176.300 -0.013 0.000 1.088 186 R CA 0.232 56.324 56.100 -0.014 0.000 0.984 186 R CB -0.275 30.016 30.300 -0.014 0.000 0.884 186 R HN 0.081 nan 8.270 nan 0.000 0.447 187 L N 3.364 124.580 121.223 -0.011 0.000 2.361 187 L HA 0.187 4.527 4.340 0.000 0.000 0.278 187 L C -0.221 176.654 176.870 0.008 0.000 1.113 187 L CA 0.400 55.237 54.840 -0.006 0.000 0.849 187 L CB 0.929 42.979 42.059 -0.015 0.000 1.155 187 L HN 0.338 nan 8.230 nan 0.000 0.452 188 S N 4.240 119.949 115.700 0.015 0.000 2.677 188 S HA 0.636 5.106 4.470 0.000 0.000 0.283 188 S C -0.618 174.003 174.600 0.034 0.000 1.159 188 S CA -1.045 57.174 58.200 0.031 0.000 1.001 188 S CB 2.371 65.550 63.200 -0.034 0.000 1.032 188 S HN 0.650 nan 8.310 nan 0.000 0.487 189 R N 2.285 122.792 120.500 0.012 0.000 2.387 189 R HA 0.488 4.828 4.340 0.000 0.000 0.314 189 R C -1.780 174.516 176.300 -0.008 0.000 0.958 189 R CA -0.664 55.456 56.100 0.034 0.000 0.846 189 R CB 0.798 31.109 30.300 0.019 0.000 1.147 189 R HN 0.758 nan 8.270 nan 0.000 0.447 190 W N 4.323 125.628 121.300 0.009 0.000 2.316 190 W HA 0.208 4.868 4.660 0.000 0.000 0.339 190 W C -0.163 176.333 176.519 -0.039 0.000 1.002 190 W CA -0.336 56.999 57.345 -0.017 0.000 1.465 190 W CB 0.866 30.257 29.460 -0.116 0.000 1.300 190 W HN 0.402 nan 8.180 nan 0.000 0.378 191 D N 3.174 123.646 120.400 0.120 0.000 2.308 191 D HA 0.281 4.921 4.640 0.000 0.000 0.251 191 D C -0.564 175.789 176.300 0.088 0.000 1.127 191 D CA -0.145 53.904 54.000 0.081 0.000 0.876 191 D CB 0.961 41.780 40.800 0.032 0.000 1.176 191 D HN 0.234 nan 8.370 nan 0.000 0.446 192 I N 4.080 124.705 120.570 0.091 0.000 2.382 192 I HA 0.207 4.377 4.170 0.000 0.000 0.285 192 I C 1.362 177.523 176.117 0.074 0.000 1.007 192 I CA -0.456 60.897 61.300 0.089 0.000 1.142 192 I CB 1.633 39.708 38.000 0.124 0.000 1.289 192 I HN 0.174 nan 8.210 nan 0.000 0.453 193 K N 3.542 123.977 120.400 0.059 0.000 2.313 193 K HA 0.235 4.556 4.320 0.000 0.000 0.197 193 K C 0.179 176.809 176.600 0.051 0.000 1.061 193 K CA 0.425 56.742 56.287 0.050 0.000 0.980 193 K CB 0.622 33.146 32.500 0.039 0.000 0.888 193 K HN 0.504 nan 8.250 nan 0.000 0.502 194 E N 1.074 121.308 120.200 0.057 0.000 2.336 194 E HA 0.120 4.470 4.350 0.000 0.000 0.267 194 E C -1.150 175.490 176.600 0.066 0.000 0.906 194 E CA -0.475 55.961 56.400 0.061 0.000 0.781 194 E CB 1.966 31.707 29.700 0.069 0.000 1.261 194 E HN 0.073 nan 8.360 nan 0.000 0.436 195 E N 2.031 122.272 120.200 0.068 0.000 2.366 195 E HA 0.165 4.515 4.350 0.000 0.000 0.266 195 E C -0.447 176.220 176.600 0.111 0.000 1.015 195 E CA -0.096 56.347 56.400 0.072 0.000 0.906 195 E CB 0.266 30.003 29.700 0.062 0.000 0.979 195 E HN 0.386 nan 8.360 nan 0.000 0.443 196 I N 1.591 122.222 120.570 0.102 0.000 3.023 196 I HA 0.425 4.595 4.170 0.000 0.000 0.312 196 I C -0.009 176.232 176.117 0.206 0.000 1.056 196 I CA -0.567 60.802 61.300 0.116 0.000 1.033 196 I CB 1.311 39.335 38.000 0.041 0.000 1.233 196 I HN 0.557 nan 8.210 nan 0.000 0.462 197 F N 0.528 120.571 119.950 0.156 0.000 2.536 197 F HA 0.575 5.102 4.527 0.000 0.000 0.278 197 F C 0.478 176.398 175.800 0.200 0.000 0.945 197 F CA -0.088 57.995 58.000 0.140 0.000 1.244 197 F CB -0.722 38.322 39.000 0.074 0.000 1.118 197 F HN 0.409 nan 8.300 nan 0.000 0.725 198 S N 0.437 116.096 115.700 -0.068 0.000 2.607 198 S HA 0.711 5.181 4.470 0.000 0.000 0.303 198 S C -1.274 173.439 174.600 0.188 0.000 1.086 198 S CA -0.492 57.745 58.200 0.061 0.000 0.995 198 S CB 2.038 65.281 63.200 0.072 0.000 1.084 198 S HN 0.351 nan 8.310 nan 0.000 0.507 199 F N -0.664 119.345 119.950 0.098 0.000 2.622 199 F HA 0.541 5.068 4.527 0.000 0.000 0.318 199 F C -0.744 175.133 175.800 0.129 0.000 1.135 199 F CA -1.042 57.044 58.000 0.144 0.000 1.015 199 F CB 1.205 40.367 39.000 0.270 0.000 1.275 199 F HN 0.384 nan 8.300 nan 0.000 0.457 200 M N 3.885 123.615 119.600 0.218 0.000 3.117 200 M HA 0.391 4.871 4.480 0.000 0.000 0.292 200 M C -0.123 176.131 176.300 -0.077 0.000 1.357 200 M CA 0.121 55.463 55.300 0.071 0.000 1.463 200 M CB -0.270 32.414 32.600 0.141 0.000 1.105 200 M HN 1.002 nan 8.290 nan 0.000 0.553 201 G N 3.628 112.291 108.800 -0.229 0.000 2.338 201 G HA2 0.582 4.542 3.960 0.000 0.000 0.298 201 G HA3 0.582 4.542 3.960 0.000 0.000 0.298 201 G C -0.652 173.924 174.900 -0.540 0.000 1.140 201 G CA -0.522 44.021 45.100 -0.928 0.000 0.860 201 G HN 0.704 nan 8.290 nan 0.000 0.470 202 I N 2.570 122.839 120.570 -0.502 0.000 2.330 202 I HA 0.247 4.417 4.170 0.000 0.000 0.286 202 I C -0.098 175.823 176.117 -0.327 0.000 1.025 202 I CA -0.245 60.857 61.300 -0.330 0.000 1.197 202 I CB 1.246 39.060 38.000 -0.311 0.000 1.358 202 I HN 0.139 nan 8.210 nan 0.000 0.467 203 L N 6.579 127.649 121.223 -0.254 0.000 2.307 203 L HA 0.430 4.770 4.340 0.000 0.000 0.282 203 L C -1.031 175.730 176.870 -0.181 0.000 1.051 203 L CA -0.680 54.093 54.840 -0.112 0.000 0.804 203 L CB 0.632 42.679 42.059 -0.021 0.000 1.197 203 L HN 0.423 nan 8.230 nan 0.000 0.431 204 Y N 3.086 123.425 120.300 0.065 0.000 2.402 204 Y HA 0.358 4.908 4.550 0.000 0.000 0.332 204 Y C -2.200 173.731 175.900 0.053 0.000 0.960 204 Y CA -2.498 55.649 58.100 0.080 0.000 1.228 204 Y CB 1.022 39.523 38.460 0.068 0.000 1.120 204 Y HN 0.388 nan 8.280 nan 0.000 0.491 205 P HA 0.230 nan 4.420 nan 0.000 0.277 205 P C 0.170 177.523 177.300 0.089 0.000 1.240 205 P CA -0.496 62.660 63.100 0.093 0.000 0.798 205 P CB 1.880 33.610 31.700 0.050 0.000 0.979 206 K N 0.946 121.384 120.400 0.062 0.000 2.102 206 K HA 0.204 4.524 4.320 0.000 0.000 0.208 206 K C 0.335 176.957 176.600 0.036 0.000 1.027 206 K CA 0.568 56.883 56.287 0.047 0.000 0.958 206 K CB -0.102 32.419 32.500 0.035 0.000 0.819 206 K HN 0.316 nan 8.250 nan 0.000 0.453 207 L N 3.026 124.266 121.223 0.028 0.000 2.317 207 L HA 0.363 4.703 4.340 0.000 0.000 0.281 207 L C -2.334 174.548 176.870 0.020 0.000 1.024 207 L CA -2.339 52.513 54.840 0.021 0.000 0.810 207 L CB 1.481 43.549 42.059 0.015 0.000 1.240 207 L HN 0.125 nan 8.230 nan 0.000 0.427 208 P HA 0.163 nan 4.420 nan 0.000 0.278 208 P C -0.646 176.661 177.300 0.011 0.000 1.238 208 P CA -0.313 62.795 63.100 0.014 0.000 0.794 208 P CB 1.018 32.725 31.700 0.011 0.000 0.955 209 K N -1.802 118.605 120.400 0.012 0.000 3.446 209 K HA -0.076 4.244 4.320 0.000 0.000 0.312 209 K C -0.280 176.326 176.600 0.009 0.000 1.329 209 K CA 1.006 57.299 56.287 0.010 0.000 0.935 209 K CB -2.382 30.122 32.500 0.007 0.000 1.281 209 K HN 0.557 nan 8.250 nan 0.000 0.457 210 T N 2.157 116.718 114.554 0.011 0.000 2.807 210 T HA 0.343 4.693 4.350 0.000 0.000 0.279 210 T C -2.635 172.072 174.700 0.013 0.000 0.993 210 T CA -1.527 60.578 62.100 0.008 0.000 0.970 210 T CB 1.817 70.689 68.868 0.008 0.000 0.950 210 T HN -0.118 nan 8.240 nan 0.000 0.441 211 P HA 0.274 nan 4.420 nan 0.000 0.261 211 P C -1.145 176.166 177.300 0.019 0.000 1.203 211 P CA -0.168 62.935 63.100 0.005 0.000 0.767 211 P CB 0.148 31.834 31.700 -0.023 0.000 0.785 212 A N 3.329 126.184 122.820 0.059 0.000 2.342 212 A HA 0.873 5.193 4.320 0.000 0.000 0.323 212 A C 0.282 177.951 177.584 0.142 0.000 1.125 212 A CA -0.096 51.986 52.037 0.075 0.000 0.785 212 A CB 1.397 20.439 19.000 0.069 0.000 1.221 212 A HN 0.769 nan 8.150 nan 0.000 0.463 213 G N -0.457 108.402 108.800 0.098 0.000 2.361 213 G HA2 0.542 4.502 3.960 0.000 0.000 0.305 213 G HA3 0.542 4.502 3.960 0.000 0.000 0.305 213 G C -0.619 174.294 174.900 0.022 0.000 1.367 213 G CA -0.115 45.066 45.100 0.135 0.000 0.951 213 G HN 2.035 nan 8.290 nan 0.000 0.615 214 V N -1.466 118.461 119.914 0.021 0.000 2.834 214 V HA 0.909 5.029 4.120 0.000 0.000 0.301 214 V C 0.444 176.392 176.094 -0.242 0.000 1.066 214 V CA -0.317 61.866 62.300 -0.196 0.000 1.052 214 V CB 1.275 32.891 31.823 -0.344 0.000 1.021 214 V HN 1.288 nan 8.190 nan 0.000 0.480 215 R N 2.338 122.586 120.500 -0.420 0.000 2.803 215 R HA 0.720 5.060 4.340 0.000 0.000 0.276 215 R C -1.836 174.085 176.300 -0.631 0.000 0.978 215 R CA -0.725 55.177 56.100 -0.330 0.000 0.939 215 R CB 1.797 31.985 30.300 -0.187 0.000 1.179 215 R HN 0.551 nan 8.270 nan 0.000 0.472 216 F N 2.092 121.848 119.950 -0.323 0.000 2.467 216 F HA 0.460 4.987 4.527 0.000 0.000 0.336 216 F C -0.274 175.131 175.800 -0.658 0.000 1.123 216 F CA -0.868 56.828 58.000 -0.507 0.000 0.964 216 F CB 1.885 40.507 39.000 -0.630 0.000 1.136 216 F HN 0.160 nan 8.300 nan 0.000 0.447 217 L N 3.618 124.725 121.223 -0.193 0.000 2.317 217 L HA 0.418 4.758 4.340 0.000 0.000 0.281 217 L C -0.353 176.628 176.870 0.184 0.000 1.024 217 L CA -1.049 53.761 54.840 -0.050 0.000 0.810 217 L CB 1.411 43.459 42.059 -0.019 0.000 1.240 217 L HN 0.592 nan 8.230 nan 0.000 0.427 218 D N 0.188 120.770 120.400 0.303 0.000 2.447 218 D HA 0.002 4.642 4.640 0.000 0.000 0.265 218 D C 0.655 177.054 176.300 0.165 0.000 1.250 218 D CA -0.473 53.727 54.000 0.333 0.000 1.046 218 D CB 0.408 41.387 40.800 0.299 0.000 1.095 218 D HN 0.588 nan 8.370 nan 0.000 0.555 219 D N -0.520 119.951 120.400 0.119 0.000 2.263 219 D HA -0.166 4.474 4.640 0.000 0.000 0.208 219 D C 1.641 177.977 176.300 0.060 0.000 0.971 219 D CA 0.843 54.889 54.000 0.076 0.000 0.867 219 D CB -0.647 40.187 40.800 0.056 0.000 0.929 219 D HN 0.697 nan 8.370 nan 0.000 0.492 220 I N -4.768 115.841 120.570 0.064 0.000 3.928 220 I HA 0.486 4.656 4.170 0.000 0.000 0.335 220 I C 1.218 177.363 176.117 0.046 0.000 1.325 220 I CA 0.077 61.406 61.300 0.049 0.000 1.107 220 I CB 0.147 38.172 38.000 0.043 0.000 1.014 220 I HN 0.020 nan 8.210 nan 0.000 0.400 221 G N 1.905 110.738 108.800 0.054 0.000 2.160 221 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 221 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 221 G C -0.446 174.477 174.900 0.037 0.000 1.022 221 G CA -0.212 44.911 45.100 0.039 0.000 0.741 221 G HN 0.500 nan 8.290 nan 0.000 0.508 222 N N 0.283 119.021 118.700 0.063 0.000 2.405 222 N HA 0.378 5.118 4.740 0.000 0.000 0.299 222 N C -0.314 175.239 175.510 0.071 0.000 1.075 222 N CA -0.481 52.607 53.050 0.064 0.000 0.884 222 N CB 1.575 40.110 38.487 0.080 0.000 1.194 222 N HN 0.493 nan 8.380 nan 0.000 0.491 223 E N 1.488 121.707 120.200 0.031 0.000 2.289 223 E HA 0.034 4.384 4.350 0.000 0.000 0.278 223 E C -0.087 176.550 176.600 0.062 0.000 1.032 223 E CA -0.148 56.239 56.400 -0.022 0.000 0.854 223 E CB 0.537 30.215 29.700 -0.036 0.000 1.046 223 E HN 0.623 nan 8.360 nan 0.000 0.409 224 Y N 1.839 122.192 120.300 0.087 0.000 2.609 224 Y HA 0.359 4.909 4.550 0.000 0.000 0.281 224 Y C 0.749 176.699 175.900 0.084 0.000 1.132 224 Y CA -0.248 57.895 58.100 0.071 0.000 1.264 224 Y CB 0.329 38.822 38.460 0.055 0.000 1.325 224 Y HN 0.318 nan 8.280 nan 0.000 0.514 225 T N 0.485 115.054 114.554 0.024 0.000 2.903 225 T HA 0.812 5.162 4.350 0.000 0.000 0.299 225 T C -1.826 172.994 174.700 0.200 0.000 1.093 225 T CA -0.224 61.974 62.100 0.163 0.000 1.002 225 T CB 1.513 70.529 68.868 0.246 0.000 1.127 225 T HN 0.681 nan 8.240 nan 0.000 0.488 226 A N 3.540 126.503 122.820 0.240 0.000 2.465 226 A HA 0.654 4.974 4.320 0.000 0.000 0.292 226 A C -0.860 176.780 177.584 0.092 0.000 1.041 226 A CA -0.658 51.475 52.037 0.159 0.000 0.718 226 A CB 0.804 19.814 19.000 0.016 0.000 1.266 226 A HN 0.815 nan 8.150 nan 0.000 0.403 227 I N 2.896 123.497 120.570 0.051 0.000 2.317 227 I HA 0.299 4.469 4.170 0.000 0.000 0.286 227 I C -0.298 175.620 176.117 -0.331 0.000 1.119 227 I CA -0.513 60.624 61.300 -0.271 0.000 1.228 227 I CB 0.725 38.648 38.000 -0.128 0.000 1.476 227 I HN 0.308 nan 8.210 nan 0.000 0.514 228 V N 6.168 125.801 119.914 -0.468 0.000 2.435 228 V HA 0.509 4.629 4.120 0.000 0.000 0.290 228 V C -0.634 175.123 176.094 -0.561 0.000 1.030 228 V CA -0.325 61.776 62.300 -0.333 0.000 0.881 228 V CB 1.807 33.534 31.823 -0.160 0.000 0.983 228 V HN 0.354 nan 8.190 nan 0.000 0.445 229 F N 5.299 125.163 119.950 -0.142 0.000 2.508 229 F HA 0.561 5.088 4.527 0.000 0.000 0.325 229 F C 0.293 176.038 175.800 -0.092 0.000 1.090 229 F CA -0.842 57.073 58.000 -0.142 0.000 0.945 229 F CB 1.882 40.807 39.000 -0.125 0.000 1.156 229 F HN 0.406 nan 8.300 nan 0.000 0.463 230 K N 0.809 121.253 120.400 0.072 0.000 2.478 230 K HA 0.428 4.748 4.320 0.000 0.000 0.236 230 K C -0.670 175.955 176.600 0.041 0.000 1.021 230 K CA -0.605 55.706 56.287 0.039 0.000 1.010 230 K CB 0.760 33.262 32.500 0.003 0.000 1.331 230 K HN 0.664 nan 8.250 nan 0.000 0.470 231 T N -0.426 114.152 114.554 0.040 0.000 2.899 231 T HA 0.180 4.530 4.350 0.000 0.000 0.284 231 T C 0.666 175.371 174.700 0.009 0.000 1.004 231 T CA -0.514 61.597 62.100 0.019 0.000 1.043 231 T CB 1.482 70.350 68.868 0.000 0.000 1.013 231 T HN 0.425 nan 8.240 nan 0.000 0.518 232 E N 0.458 120.660 120.200 0.002 0.000 2.122 232 E HA 0.150 4.500 4.350 0.000 0.000 0.190 232 E C 0.449 177.049 176.600 -0.000 0.000 0.977 232 E CA 1.010 57.411 56.400 0.001 0.000 0.820 232 E CB 0.044 29.744 29.700 -0.001 0.000 0.770 232 E HN 0.696 nan 8.360 nan 0.000 0.462 233 Q N -1.025 118.772 119.800 -0.005 0.000 2.416 233 Q HA 0.447 4.787 4.340 0.000 0.000 0.279 233 Q C -1.089 174.909 176.000 -0.003 0.000 1.101 233 Q CA -0.811 54.990 55.803 -0.003 0.000 0.830 233 Q CB 2.573 31.308 28.738 -0.006 0.000 1.402 233 Q HN -0.124 nan 8.270 nan 0.000 0.445 234 V N 2.058 121.976 119.914 0.006 0.000 2.450 234 V HA 0.072 4.192 4.120 0.000 0.000 0.281 234 V C -0.147 175.952 176.094 0.009 0.000 1.019 234 V CA -0.449 61.860 62.300 0.014 0.000 1.062 234 V CB -0.095 31.745 31.823 0.027 0.000 0.979 234 V HN 0.543 nan 8.190 nan 0.000 0.477 235 Q N 2.968 122.766 119.800 -0.003 0.000 2.261 235 Q HA 0.220 4.560 4.340 0.000 0.000 0.252 235 Q C 0.592 176.607 176.000 0.025 0.000 0.915 235 Q CA -0.433 55.355 55.803 -0.025 0.000 0.915 235 Q CB 1.392 30.078 28.738 -0.085 0.000 1.204 235 Q HN 0.706 nan 8.270 nan 0.000 0.421 236 D N 1.176 121.603 120.400 0.045 0.000 2.123 236 D HA -0.117 4.523 4.640 0.000 0.000 0.196 236 D C 0.241 176.699 176.300 0.262 0.000 0.992 236 D CA 1.750 55.850 54.000 0.168 0.000 0.833 236 D CB -0.043 40.884 40.800 0.211 0.000 0.954 236 D HN 0.603 nan 8.370 nan 0.000 0.455 237 Y N -2.398 117.891 120.300 -0.017 0.000 2.565 237 Y HA 0.505 5.055 4.550 0.000 0.000 0.330 237 Y C -1.539 174.277 175.900 -0.139 0.000 1.150 237 Y CA -1.350 56.612 58.100 -0.231 0.000 1.055 237 Y CB 0.578 38.690 38.460 -0.580 0.000 1.337 237 Y HN -0.287 nan 8.280 nan 0.000 0.457 238 I N 4.373 124.875 120.570 -0.113 0.000 2.321 238 I HA 0.348 4.518 4.170 0.000 0.000 0.291 238 I C -0.841 175.237 176.117 -0.066 0.000 0.998 238 I CA -0.749 60.449 61.300 -0.171 0.000 1.227 238 I CB 1.713 39.548 38.000 -0.275 0.000 1.368 238 I HN 0.673 nan 8.210 nan 0.000 0.466 239 L N 8.720 129.946 121.223 0.005 0.000 2.283 239 L HA 0.481 4.821 4.340 0.000 0.000 0.281 239 L C -0.604 176.252 176.870 -0.023 0.000 1.033 239 L CA -0.663 54.209 54.840 0.053 0.000 0.848 239 L CB 0.536 42.728 42.059 0.222 0.000 1.226 239 L HN 0.531 nan 8.230 nan 0.000 0.429 240 I N 1.907 122.446 120.570 -0.051 0.000 2.378 240 I HA 0.594 4.764 4.170 0.000 0.000 0.291 240 I C -0.690 175.344 176.117 -0.138 0.000 0.992 240 I CA -0.341 60.932 61.300 -0.045 0.000 1.154 240 I CB 1.572 39.688 38.000 0.194 0.000 1.315 240 I HN 0.383 nan 8.210 nan 0.000 0.448 241 N N 3.514 122.047 118.700 -0.278 0.000 2.296 241 N HA 0.415 5.155 4.740 0.000 0.000 0.294 241 N C 0.025 175.326 175.510 -0.348 0.000 1.033 241 N CA -0.542 52.357 53.050 -0.251 0.000 0.839 241 N CB 2.068 40.472 38.487 -0.138 0.000 1.395 241 N HN 0.704 nan 8.380 nan 0.000 0.479 242 T N 0.745 115.075 114.554 -0.373 0.000 3.100 242 T HA 0.006 4.356 4.350 0.000 0.000 0.253 242 T C -0.004 174.658 174.700 -0.064 0.000 1.118 242 T CA 0.045 61.973 62.100 -0.286 0.000 1.058 242 T CB -0.390 68.086 68.868 -0.654 0.000 0.953 242 T HN 0.561 nan 8.240 nan 0.000 0.515 243 D N 1.962 122.344 120.400 -0.029 0.000 2.487 243 D HA 0.018 4.658 4.640 0.000 0.000 0.243 243 D C 1.592 177.913 176.300 0.034 0.000 1.154 243 D CA 0.065 54.097 54.000 0.054 0.000 0.876 243 D CB 1.056 41.919 40.800 0.104 0.000 1.161 243 D HN 0.042 nan 8.370 nan 0.000 0.478 244 V N 2.686 122.617 119.914 0.029 0.000 2.343 244 V HA -0.219 3.902 4.120 0.000 0.000 0.247 244 V C 1.582 177.673 176.094 -0.005 0.000 1.051 244 V CA 1.491 63.799 62.300 0.014 0.000 1.036 244 V CB -0.557 31.256 31.823 -0.015 0.000 0.654 244 V HN 0.546 nan 8.190 nan 0.000 0.451 245 N N 1.987 120.656 118.700 -0.051 0.000 2.142 245 N HA -0.095 4.645 4.740 0.000 0.000 0.186 245 N C 0.645 176.203 175.510 0.081 0.000 1.023 245 N CA 1.836 54.868 53.050 -0.030 0.000 0.852 245 N CB -0.350 38.013 38.487 -0.207 0.000 0.998 245 N HN 0.940 nan 8.380 nan 0.000 0.424 246 D N -0.066 120.403 120.400 0.115 0.000 2.739 246 D HA 0.095 4.735 4.640 0.000 0.000 0.335 246 D C -0.567 175.739 176.300 0.011 0.000 1.216 246 D CA -0.312 53.741 54.000 0.089 0.000 0.808 246 D CB -0.553 40.331 40.800 0.140 0.000 1.121 246 D HN -0.014 nan 8.370 nan 0.000 0.499 247 E N 0.384 120.569 120.200 -0.024 0.000 2.415 247 E HA 0.208 4.559 4.350 0.000 0.000 0.263 247 E C -0.628 175.832 176.600 -0.233 0.000 0.995 247 E CA 0.448 56.766 56.400 -0.136 0.000 0.915 247 E CB 0.698 30.375 29.700 -0.037 0.000 0.951 247 E HN 0.173 nan 8.360 nan 0.000 0.449 248 T N 4.160 118.457 114.554 -0.427 0.000 2.848 248 T HA 0.377 4.727 4.350 0.000 0.000 0.285 248 T C -1.422 172.938 174.700 -0.567 0.000 0.995 248 T CA -0.492 61.409 62.100 -0.332 0.000 0.970 248 T CB 0.395 69.183 68.868 -0.134 0.000 0.976 248 T HN 0.291 nan 8.240 nan 0.000 0.441 249 Y N 3.155 123.488 120.300 0.054 0.000 2.628 249 Y HA 0.338 4.888 4.550 0.000 0.000 0.354 249 Y C 0.165 176.005 175.900 -0.099 0.000 1.061 249 Y CA -1.102 57.009 58.100 0.020 0.000 1.251 249 Y CB 0.812 39.414 38.460 0.237 0.000 1.098 249 Y HN 0.510 nan 8.280 nan 0.000 0.626 250 Q N 0.301 120.066 119.800 -0.059 0.000 2.321 250 Q HA 0.753 5.093 4.340 0.000 0.000 0.270 250 Q C -0.392 175.467 176.000 -0.235 0.000 1.032 250 Q CA -1.228 54.476 55.803 -0.165 0.000 0.784 250 Q CB 2.468 31.086 28.738 -0.199 0.000 1.264 250 Q HN 0.662 nan 8.270 nan 0.000 0.448 251 G N 2.897 111.504 108.800 -0.322 0.000 2.350 251 G HA2 0.354 4.314 3.960 0.000 0.000 0.306 251 G HA3 0.354 4.314 3.960 0.000 0.000 0.306 251 G C -1.283 173.399 174.900 -0.363 0.000 1.094 251 G CA -0.520 44.395 45.100 -0.308 0.000 0.953 251 G HN 0.569 nan 8.290 nan 0.000 0.420 252 W N 1.652 122.609 121.300 -0.571 0.000 2.316 252 W HA 0.506 5.166 4.660 0.000 0.000 0.311 252 W C 0.625 176.902 176.519 -0.403 0.000 1.217 252 W CA -0.469 56.526 57.345 -0.584 0.000 1.199 252 W CB 1.468 30.284 29.460 -1.074 0.000 1.202 252 W HN 0.267 nan 8.180 nan 0.000 0.528 253 K N 3.217 123.603 120.400 -0.024 0.000 2.579 253 K HA 0.491 4.811 4.320 0.000 0.000 0.250 253 K C 0.666 177.309 176.600 0.071 0.000 0.952 253 K CA 0.289 56.583 56.287 0.011 0.000 0.857 253 K CB 0.839 33.322 32.500 -0.029 0.000 1.123 253 K HN 0.689 nan 8.250 nan 0.000 0.433 254 G N 2.252 111.120 108.800 0.114 0.000 2.574 254 G HA2 -0.420 3.540 3.960 0.000 0.000 0.301 254 G HA3 -0.420 3.540 3.960 0.000 0.000 0.301 254 G C 0.622 175.641 174.900 0.198 0.000 1.166 254 G CA 0.828 46.004 45.100 0.127 0.000 0.971 254 G HN 0.700 nan 8.290 nan 0.000 0.542 255 T N -1.739 112.922 114.554 0.178 0.000 3.054 255 T HA 0.485 4.835 4.350 0.000 0.000 0.255 255 T C 0.733 175.575 174.700 0.236 0.000 1.035 255 T CA 1.272 63.520 62.100 0.246 0.000 0.941 255 T CB 0.276 69.234 68.868 0.150 0.000 1.026 255 T HN 0.873 nan 8.240 nan 0.000 0.533 256 T N 2.743 117.351 114.554 0.090 0.000 2.799 256 T HA 0.706 5.057 4.350 0.000 0.000 0.286 256 T C -0.119 174.326 174.700 -0.425 0.000 0.973 256 T CA -0.660 61.370 62.100 -0.118 0.000 1.035 256 T CB 1.404 70.217 68.868 -0.092 0.000 0.932 256 T HN 0.428 nan 8.240 nan 0.000 0.469 257 A N 3.607 125.966 122.820 -0.769 0.000 2.260 257 A HA 0.726 5.046 4.320 0.000 0.000 0.314 257 A C -0.626 176.577 177.584 -0.636 0.000 1.257 257 A CA -0.636 50.663 52.037 -1.231 0.000 0.871 257 A CB 0.249 18.283 19.000 -1.611 0.000 1.166 257 A HN 0.767 nan 8.150 nan 0.000 0.522 258 L N 2.338 123.240 121.223 -0.537 0.000 2.322 258 L HA 0.368 4.709 4.340 0.000 0.000 0.281 258 L C 0.092 176.820 176.870 -0.236 0.000 1.014 258 L CA -0.475 54.185 54.840 -0.300 0.000 0.815 258 L CB 1.793 43.717 42.059 -0.225 0.000 1.247 258 L HN 0.811 nan 8.230 nan 0.000 0.421 259 N N 3.565 122.188 118.700 -0.128 0.000 2.420 259 N HA 0.138 4.878 4.740 0.000 0.000 0.262 259 N C 0.125 175.658 175.510 0.037 0.000 1.144 259 N CA 0.260 53.293 53.050 -0.028 0.000 0.952 259 N CB 0.577 39.075 38.487 0.019 0.000 1.081 259 N HN 0.620 nan 8.380 nan 0.000 0.480 260 L N 3.437 124.705 121.223 0.076 0.000 2.628 260 L HA 0.149 4.489 4.340 0.000 0.000 0.229 260 L C 1.204 178.264 176.870 0.318 0.000 1.137 260 L CA -0.217 54.700 54.840 0.129 0.000 0.909 260 L CB -0.384 41.583 42.059 -0.153 0.000 1.137 260 L HN 0.545 nan 8.230 nan 0.000 0.470 261 F N 3.008 123.067 119.950 0.180 0.000 2.095 261 F HA -0.130 4.397 4.527 0.000 0.000 0.298 261 F C -0.542 175.352 175.800 0.156 0.000 1.104 261 F CA 1.777 59.866 58.000 0.149 0.000 1.232 261 F CB -0.909 38.217 39.000 0.209 0.000 0.987 261 F HN 0.113 nan 8.300 nan 0.000 0.475 262 P HA -0.065 nan 4.420 nan 0.000 0.225 262 P C 1.965 179.324 177.300 0.099 0.000 1.156 262 P CA 0.946 64.168 63.100 0.204 0.000 0.787 262 P CB 0.043 31.868 31.700 0.208 0.000 0.802 263 V N 0.066 120.009 119.914 0.049 0.000 2.453 263 V HA -0.102 4.018 4.120 0.000 0.000 0.247 263 V C 1.581 177.595 176.094 -0.132 0.000 1.048 263 V CA 0.981 63.295 62.300 0.023 0.000 1.049 263 V CB -0.988 30.891 31.823 0.093 0.000 0.672 263 V HN 0.168 nan 8.190 nan 0.000 0.457 264 M N -0.251 119.113 119.600 -0.393 0.000 2.245 264 M HA 0.141 4.621 4.480 0.000 0.000 0.312 264 M C 0.060 175.858 176.300 -0.836 0.000 1.070 264 M CA 0.561 55.322 55.300 -0.898 0.000 1.162 264 M CB -0.048 31.604 32.600 -1.580 0.000 1.448 264 M HN -0.013 nan 8.290 nan 0.000 0.446 265 D N 1.944 121.939 120.400 -0.676 0.000 2.393 265 D HA 0.173 4.813 4.640 0.000 0.000 0.232 265 D C -0.004 176.069 176.300 -0.378 0.000 1.192 265 D CA -0.045 53.728 54.000 -0.378 0.000 0.882 265 D CB 0.247 40.913 40.800 -0.223 0.000 1.038 265 D HN 0.675 nan 8.370 nan 0.000 0.499 266 F N 1.684 121.529 119.950 -0.175 0.000 2.293 266 F HA -0.084 4.443 4.527 0.000 0.000 0.300 266 F C 2.340 178.120 175.800 -0.034 0.000 1.086 266 F CA 0.447 58.384 58.000 -0.104 0.000 1.375 266 F CB 0.192 39.118 39.000 -0.124 0.000 1.045 266 F HN 0.324 nan 8.300 nan 0.000 0.516 267 E N 0.311 120.579 120.200 0.113 0.000 2.112 267 E HA -0.060 4.290 4.350 0.000 0.000 0.190 267 E C 2.278 178.906 176.600 0.047 0.000 0.979 267 E CA 0.653 57.093 56.400 0.068 0.000 0.814 267 E CB -0.283 29.445 29.700 0.045 0.000 0.762 267 E HN 0.436 nan 8.360 nan 0.000 0.460 268 R N -0.120 120.393 120.500 0.023 0.000 2.090 268 R HA -0.094 4.247 4.340 0.000 0.000 0.228 268 R C 0.859 177.215 176.300 0.093 0.000 1.110 268 R CA 0.431 56.548 56.100 0.027 0.000 0.973 268 R CB -0.226 30.061 30.300 -0.022 0.000 0.869 268 R HN 0.070 nan 8.270 nan 0.000 0.440 269 Y N 2.893 123.148 120.300 -0.075 0.000 2.532 269 Y HA 0.045 4.595 4.550 0.000 0.000 0.337 269 Y C 0.934 176.846 175.900 0.020 0.000 1.274 269 Y CA -0.691 57.382 58.100 -0.045 0.000 1.817 269 Y CB -0.264 38.097 38.460 -0.164 0.000 1.769 269 Y HN -0.114 nan 8.280 nan 0.000 0.447 270 R N 0.771 121.260 120.500 -0.018 0.000 2.062 270 R HA 0.006 4.346 4.340 0.000 0.000 0.229 270 R C 0.526 176.743 176.300 -0.140 0.000 1.128 270 R CA 1.029 57.102 56.100 -0.046 0.000 0.960 270 R CB -0.143 30.181 30.300 0.040 0.000 0.855 270 R HN 0.395 nan 8.270 nan 0.000 0.432 271 T N -1.142 113.324 114.554 -0.146 0.000 2.896 271 T HA 0.327 4.677 4.350 0.000 0.000 0.297 271 T C 0.320 174.917 174.700 -0.171 0.000 1.108 271 T CA -0.692 61.318 62.100 -0.151 0.000 1.004 271 T CB 2.802 71.651 68.868 -0.032 0.000 1.159 271 T HN 0.068 nan 8.240 nan 0.000 0.499 272 R N 1.869 122.306 120.500 -0.106 0.000 2.112 272 R HA 0.237 4.577 4.340 0.000 0.000 0.216 272 R C 0.628 177.010 176.300 0.138 0.000 1.080 272 R CA 0.428 56.561 56.100 0.056 0.000 0.996 272 R CB 0.099 30.443 30.300 0.074 0.000 0.902 272 R HN 0.489 nan 8.270 nan 0.000 0.449 273 I N 3.344 123.964 120.570 0.082 0.000 2.587 273 I HA 0.009 4.179 4.170 0.000 0.000 0.284 273 I C 0.142 176.281 176.117 0.037 0.000 1.134 273 I CA -0.124 61.227 61.300 0.084 0.000 1.410 273 I CB 0.311 38.337 38.000 0.045 0.000 1.392 273 I HN 0.108 nan 8.210 nan 0.000 0.545 274 I N 6.472 127.053 120.570 0.019 0.000 2.365 274 I HA 0.271 4.441 4.170 0.000 0.000 0.291 274 I C 0.746 176.861 176.117 -0.003 0.000 1.004 274 I CA -0.470 60.807 61.300 -0.038 0.000 1.311 274 I CB 0.695 38.535 38.000 -0.267 0.000 1.401 274 I HN 0.465 nan 8.210 nan 0.000 0.491 275 E N 5.022 125.203 120.200 -0.031 0.000 2.239 275 E HA 0.357 4.707 4.350 0.000 0.000 0.261 275 E C -0.287 176.356 176.600 0.071 0.000 1.016 275 E CA -0.980 55.360 56.400 -0.099 0.000 0.882 275 E CB 1.136 30.596 29.700 -0.401 0.000 1.190 275 E HN 0.286 nan 8.360 nan 0.000 0.415 276 K N 0.580 121.005 120.400 0.041 0.000 2.472 276 K HA 0.323 4.643 4.320 0.000 0.000 0.280 276 K C 0.463 177.137 176.600 0.124 0.000 1.028 276 K CA 0.523 56.856 56.287 0.077 0.000 1.045 276 K CB 0.232 32.760 32.500 0.046 0.000 0.902 276 K HN 0.708 nan 8.250 nan 0.000 0.478 277 G N 1.921 110.803 108.800 0.137 0.000 2.530 277 G HA2 -0.013 3.947 3.960 0.000 0.000 0.081 277 G HA3 -0.013 3.947 3.960 0.000 0.000 0.081 277 G C -1.758 173.218 174.900 0.126 0.000 1.062 277 G CA -0.505 44.680 45.100 0.142 0.000 1.108 277 G HN 0.624 nan 8.290 nan 0.000 0.466 278 Q N -1.041 118.833 119.800 0.123 0.000 2.456 278 Q HA 0.775 5.115 4.340 0.000 0.000 0.284 278 Q C -0.970 175.039 176.000 0.015 0.000 1.061 278 Q CA -0.954 54.900 55.803 0.085 0.000 0.799 278 Q CB 2.351 31.129 28.738 0.068 0.000 1.445 278 Q HN 0.759 nan 8.270 nan 0.000 0.411 279 M N 1.586 121.150 119.600 -0.061 0.000 2.268 279 M HA 0.433 4.913 4.480 0.000 0.000 0.344 279 M C -1.347 174.762 176.300 -0.318 0.000 1.106 279 M CA -0.260 54.806 55.300 -0.389 0.000 1.010 279 M CB 1.785 33.999 32.600 -0.644 0.000 1.649 279 M HN 0.800 nan 8.290 nan 0.000 0.443 280 E N 4.642 124.607 120.200 -0.392 0.000 2.195 280 E HA 0.466 4.816 4.350 0.000 0.000 0.271 280 E C -1.457 174.953 176.600 -0.316 0.000 0.923 280 E CA -0.735 55.517 56.400 -0.248 0.000 0.790 280 E CB 2.206 31.812 29.700 -0.157 0.000 1.155 280 E HN 0.680 nan 8.360 nan 0.000 0.402 281 L N 4.159 125.251 121.223 -0.217 0.000 2.257 281 L HA 0.442 4.782 4.340 0.000 0.000 0.290 281 L C -0.262 176.553 176.870 -0.091 0.000 1.044 281 L CA -0.490 54.244 54.840 -0.177 0.000 0.810 281 L CB 0.256 42.242 42.059 -0.122 0.000 1.193 281 L HN 0.351 nan 8.230 nan 0.000 0.425 282 I N 3.394 123.918 120.570 -0.077 0.000 2.315 282 I HA 0.198 4.368 4.170 0.000 0.000 0.291 282 I C 0.530 176.641 176.117 -0.010 0.000 1.006 282 I CA -0.479 60.796 61.300 -0.043 0.000 1.265 282 I CB 0.886 38.858 38.000 -0.047 0.000 1.387 282 I HN 0.703 nan 8.210 nan 0.000 0.475 283 N N 5.372 124.070 118.700 -0.002 0.000 2.714 283 N HA -0.187 4.553 4.740 0.000 0.000 0.253 283 N C -1.646 173.883 175.510 0.031 0.000 1.024 283 N CA 0.754 53.812 53.050 0.014 0.000 0.726 283 N CB -0.708 37.789 38.487 0.016 0.000 0.908 283 N HN 0.557 nan 8.380 nan 0.000 0.542 284 L N -0.194 121.048 121.223 0.031 0.000 2.381 284 L HA 0.432 4.772 4.340 0.000 0.000 0.268 284 L C 1.331 178.236 176.870 0.058 0.000 0.997 284 L CA -0.284 54.592 54.840 0.061 0.000 0.818 284 L CB 1.858 43.955 42.059 0.063 0.000 1.310 284 L HN 0.259 nan 8.230 nan 0.000 0.416 285 S N 0.581 116.330 115.700 0.082 0.000 2.483 285 S HA 0.163 4.633 4.470 0.000 0.000 0.221 285 S C 0.358 174.974 174.600 0.026 0.000 1.030 285 S CA 0.057 58.282 58.200 0.042 0.000 0.925 285 S CB 0.430 63.651 63.200 0.034 0.000 0.795 285 S HN 0.631 nan 8.310 nan 0.000 0.511 286 K N -0.082 120.375 120.400 0.096 0.000 2.568 286 K HA 0.659 4.979 4.320 0.000 0.000 0.273 286 K C -2.288 174.520 176.600 0.345 0.000 0.951 286 K CA -0.485 55.862 56.287 0.101 0.000 0.854 286 K CB 2.025 34.397 32.500 -0.213 0.000 1.424 286 K HN 0.238 nan 8.250 nan 0.000 0.427 287 A N 2.566 125.617 122.820 0.385 0.000 2.517 287 A HA 0.498 4.818 4.320 0.000 0.000 0.297 287 A C -1.748 176.135 177.584 0.499 0.000 1.050 287 A CA -0.687 51.587 52.037 0.395 0.000 0.694 287 A CB 1.529 20.658 19.000 0.215 0.000 1.277 287 A HN 0.693 nan 8.150 nan 0.000 0.400 288 E N 1.203 121.588 120.200 0.308 0.000 2.185 288 E HA 0.558 4.908 4.350 0.000 0.000 0.261 288 E C -1.791 174.852 176.600 0.071 0.000 0.879 288 E CA -0.090 56.480 56.400 0.283 0.000 0.756 288 E CB 1.883 31.697 29.700 0.189 0.000 1.152 288 E HN 0.508 nan 8.360 nan 0.000 0.416 289 F N 1.899 121.974 119.950 0.209 0.000 2.532 289 F HA 0.432 4.959 4.527 0.000 0.000 0.321 289 F C 0.229 176.082 175.800 0.088 0.000 1.089 289 F CA -0.936 57.152 58.000 0.146 0.000 0.926 289 F CB 1.638 40.714 39.000 0.127 0.000 1.168 289 F HN -0.018 nan 8.300 nan 0.000 0.459 290 K N 4.278 124.780 120.400 0.170 0.000 2.559 290 K HA 0.439 4.759 4.320 0.000 0.000 0.249 290 K C -1.308 175.244 176.600 -0.081 0.000 0.958 290 K CA -0.513 55.709 56.287 -0.108 0.000 0.901 290 K CB 2.245 34.572 32.500 -0.289 0.000 1.124 290 K HN 0.473 nan 8.250 nan 0.000 0.437 291 I N 3.659 124.180 120.570 -0.082 0.000 2.353 291 I HA 0.150 4.320 4.170 0.000 0.000 0.293 291 I C 0.213 176.287 176.117 -0.072 0.000 0.992 291 I CA -0.205 61.097 61.300 0.005 0.000 1.268 291 I CB 0.899 38.934 38.000 0.058 0.000 1.387 291 I HN 0.288 nan 8.210 nan 0.000 0.478 292 K N 7.004 127.383 120.400 -0.035 0.000 2.425 292 K HA 0.625 4.945 4.320 0.000 0.000 0.259 292 K C -0.618 175.797 176.600 -0.309 0.000 0.978 292 K CA -0.838 55.439 56.287 -0.018 0.000 0.883 292 K CB 1.801 34.477 32.500 0.294 0.000 1.110 292 K HN 0.455 nan 8.250 nan 0.000 0.436 293 R N 2.734 123.242 120.500 0.013 0.000 2.437 293 R HA 0.225 4.565 4.340 0.000 0.000 0.310 293 R C -0.860 175.688 176.300 0.414 0.000 0.955 293 R CA -0.662 55.524 56.100 0.142 0.000 0.851 293 R CB 1.617 31.997 30.300 0.133 0.000 1.161 293 R HN 0.609 nan 8.270 nan 0.000 0.446 294 K N 2.008 122.781 120.400 0.623 0.000 2.202 294 K HA 0.453 4.773 4.320 0.000 0.000 0.264 294 K C -1.252 175.551 176.600 0.340 0.000 1.010 294 K CA -0.137 56.483 56.287 0.557 0.000 0.940 294 K CB 1.263 34.021 32.500 0.429 0.000 0.983 294 K HN 0.664 nan 8.250 nan 0.000 0.475 295 A N 3.305 126.317 122.820 0.321 0.000 2.414 295 A HA 0.207 4.527 4.320 0.000 0.000 0.286 295 A C -0.071 177.682 177.584 0.282 0.000 1.073 295 A CA -0.734 51.455 52.037 0.253 0.000 0.727 295 A CB 0.906 20.030 19.000 0.208 0.000 1.215 295 A HN 0.896 nan 8.150 nan 0.000 0.430 296 D N 0.945 121.484 120.400 0.233 0.000 2.084 296 D HA -0.067 4.573 4.640 0.000 0.000 0.194 296 D C -0.207 176.312 176.300 0.366 0.000 0.990 296 D CA 2.074 56.214 54.000 0.233 0.000 0.826 296 D CB 0.192 41.097 40.800 0.174 0.000 0.971 296 D HN 0.476 nan 8.370 nan 0.000 0.453 297 F N 0.688 120.769 119.950 0.219 0.000 2.518 297 F HA 0.407 4.934 4.527 0.000 0.000 0.323 297 F C -0.626 175.247 175.800 0.120 0.000 1.129 297 F CA -0.559 57.585 58.000 0.241 0.000 0.920 297 F CB 1.489 40.578 39.000 0.149 0.000 1.160 297 F HN -0.381 nan 8.300 nan 0.000 0.440 298 V N 0.000 119.569 119.914 -0.575 0.000 2.409 298 V HA 0.000 4.120 4.120 0.000 0.000 0.244 298 V CA 0.000 61.820 62.300 -0.800 0.000 1.235 298 V CB 0.000 31.285 31.823 -0.897 0.000 1.184 298 V HN 0.000 nan 8.190 nan 0.000 0.556