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 2wzp_1_P DATA FIRST_RESID 1 DATA SEQUENCE GVRQYKIHTN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.839 174.900 -0.101 0.000 0.946 1 G CA 0.000 45.048 45.100 -0.087 0.000 0.502 2 V N 3.597 123.462 119.914 -0.081 0.000 2.963 2 V HA 0.381 4.501 4.120 0.000 0.000 0.306 2 V C 1.178 177.201 176.094 -0.119 0.000 1.077 2 V CA -0.640 61.612 62.300 -0.080 0.000 1.124 2 V CB 1.154 32.949 31.823 -0.047 0.000 0.987 2 V HN 0.534 nan 8.190 nan 0.000 0.487 3 R N 3.287 123.707 120.500 -0.133 0.000 2.698 3 R HA 0.084 4.424 4.340 0.000 0.000 0.266 3 R C -0.708 175.464 176.300 -0.213 0.000 1.026 3 R CA 0.224 56.210 56.100 -0.190 0.000 1.102 3 R CB 0.387 30.603 30.300 -0.140 0.000 0.978 3 R HN 0.797 nan 8.270 nan 0.000 0.436 4 Q N 3.392 123.049 119.800 -0.238 0.000 2.337 4 Q HA 0.323 4.663 4.340 0.000 0.000 0.270 4 Q C -1.289 174.618 176.000 -0.156 0.000 1.043 4 Q CA -0.666 55.035 55.803 -0.170 0.000 0.794 4 Q CB 2.091 30.773 28.738 -0.093 0.000 1.281 4 Q HN 0.482 nan 8.270 nan 0.000 0.446 5 Y N 0.449 120.768 120.300 0.032 0.000 2.429 5 Y HA 0.525 5.075 4.550 0.000 0.000 0.342 5 Y C -0.008 175.862 175.900 -0.050 0.000 1.004 5 Y CA -0.615 57.502 58.100 0.028 0.000 1.075 5 Y CB 2.026 40.476 38.460 -0.015 0.000 1.214 5 Y HN 0.309 nan 8.280 nan 0.000 0.455 6 K N 3.062 123.567 120.400 0.174 0.000 2.502 6 K HA 0.566 4.886 4.320 0.000 0.000 0.257 6 K C -1.684 174.947 176.600 0.052 0.000 0.938 6 K CA -0.841 55.468 56.287 0.036 0.000 0.819 6 K CB 2.557 35.057 32.500 -0.000 0.000 1.333 6 K HN 0.398 nan 8.250 nan 0.000 0.434 7 I N 3.215 123.787 120.570 0.003 0.000 2.339 7 I HA 0.231 4.401 4.170 0.000 0.000 0.290 7 I C -0.214 175.940 176.117 0.062 0.000 0.994 7 I CA -0.397 60.953 61.300 0.083 0.000 1.191 7 I CB 0.967 39.021 38.000 0.090 0.000 1.343 7 I HN 0.507 nan 8.210 nan 0.000 0.458 8 H N 4.586 123.745 119.070 0.148 0.000 2.459 8 H HA 0.211 4.767 4.556 0.000 0.000 0.332 8 H C 0.883 176.250 175.328 0.065 0.000 1.094 8 H CA -0.169 55.953 56.048 0.124 0.000 1.224 8 H CB 1.900 31.738 29.762 0.126 0.000 1.449 8 H HN 0.583 nan 8.280 nan 0.000 0.484 9 T N -0.787 113.854 114.554 0.145 0.000 3.067 9 T HA -0.086 4.264 4.350 0.000 0.000 0.261 9 T C 0.778 175.449 174.700 -0.049 0.000 1.110 9 T CA 0.312 62.432 62.100 0.032 0.000 1.113 9 T CB 0.125 69.023 68.868 0.050 0.000 0.917 9 T HN 0.416 nan 8.240 nan 0.000 0.499 10 N N 0.577 119.289 118.700 0.020 0.000 2.884 10 N HA 0.160 4.900 4.740 0.000 0.000 0.211 10 N C -1.093 174.441 175.510 0.040 0.000 1.442 10 N CA -0.387 52.649 53.050 -0.022 0.000 0.757 10 N CB 0.042 38.508 38.487 -0.035 0.000 1.461 10 N HN 0.293 nan 8.380 nan 0.000 0.557 11 L N 1.942 123.197 121.223 0.054 0.000 2.640 11 L HA -0.013 4.327 4.340 0.000 0.000 0.280 11 L C -0.100 176.766 176.870 -0.007 0.000 1.229 11 L CA 1.519 56.344 54.840 -0.024 0.000 0.919 11 L CB 0.209 42.224 42.059 -0.074 0.000 1.168 11 L HN 0.584 nan 8.230 nan 0.000 0.496 12 D N 1.891 122.270 120.400 -0.035 0.000 3.028 12 D HA -0.143 4.497 4.640 0.000 0.000 0.207 12 D C 0.368 176.641 176.300 -0.044 0.000 1.100 12 D CA 1.277 55.244 54.000 -0.055 0.000 0.995 12 D CB -1.142 39.583 40.800 -0.124 0.000 1.108 12 D HN 0.768 nan 8.370 nan 0.000 0.421 13 G N -0.473 108.317 108.800 -0.016 0.000 2.371 13 G HA2 0.444 4.404 3.960 0.000 0.000 0.326 13 G HA3 0.444 4.404 3.960 0.000 0.000 0.326 13 G C 1.239 176.135 174.900 -0.007 0.000 1.127 13 G CA 0.202 45.293 45.100 -0.016 0.000 0.885 13 G HN 0.077 nan 8.290 nan 0.000 0.477 14 T N -1.136 113.409 114.554 -0.014 0.000 2.897 14 T HA -0.171 4.179 4.350 0.000 0.000 0.271 14 T C 1.280 175.976 174.700 -0.006 0.000 1.084 14 T CA 1.737 63.830 62.100 -0.011 0.000 1.123 14 T CB -0.081 68.777 68.868 -0.017 0.000 0.865 14 T HN 0.530 nan 8.240 nan 0.000 0.496 15 D N 0.307 120.705 120.400 -0.004 0.000 2.342 15 D HA 0.088 4.728 4.640 0.000 0.000 0.221 15 D C 0.046 176.349 176.300 0.005 0.000 1.101 15 D CA -0.494 53.504 54.000 -0.003 0.000 0.837 15 D CB -0.571 40.226 40.800 -0.005 0.000 0.938 15 D HN 0.287 nan 8.370 nan 0.000 0.508 16 D N 1.743 122.155 120.400 0.019 0.000 2.472 16 D HA -0.005 4.635 4.640 0.000 0.000 0.248 16 D C -0.382 175.934 176.300 0.028 0.000 1.174 16 D CA 0.349 54.379 54.000 0.049 0.000 0.883 16 D CB 0.617 41.477 40.800 0.100 0.000 1.149 16 D HN 0.046 nan 8.370 nan 0.000 0.488 17 K N 3.098 123.513 120.400 0.025 0.000 2.235 17 K HA 0.443 4.763 4.320 0.000 0.000 0.266 17 K C -1.388 175.187 176.600 -0.042 0.000 0.980 17 K CA -0.870 55.395 56.287 -0.036 0.000 0.849 17 K CB 1.028 33.516 32.500 -0.019 0.000 1.098 17 K HN 0.184 nan 8.250 nan 0.000 0.445 18 V N 4.658 124.475 119.914 -0.162 0.000 2.384 18 V HA 0.352 4.472 4.120 0.000 0.000 0.287 18 V C -1.040 174.912 176.094 -0.237 0.000 1.020 18 V CA -0.846 61.328 62.300 -0.211 0.000 0.850 18 V CB 0.800 32.464 31.823 -0.265 0.000 0.987 18 V HN 0.738 nan 8.190 nan 0.000 0.436 19 W N 2.527 123.758 121.300 -0.115 0.000 2.314 19 W HA 0.404 5.064 4.660 0.000 0.000 0.310 19 W C 0.267 176.699 176.519 -0.144 0.000 1.075 19 W CA -0.452 56.857 57.345 -0.061 0.000 1.253 19 W CB 1.005 30.528 29.460 0.106 0.000 1.238 19 W HN 0.499 nan 8.180 nan 0.000 0.440 20 D N 3.354 123.770 120.400 0.026 0.000 2.383 20 D HA 0.010 4.650 4.640 0.000 0.000 0.245 20 D C 0.824 177.078 176.300 -0.077 0.000 1.263 20 D CA 0.080 54.056 54.000 -0.040 0.000 0.936 20 D CB 1.033 41.796 40.800 -0.062 0.000 1.053 20 D HN 0.314 nan 8.370 nan 0.000 0.507 21 V N 1.924 121.741 119.914 -0.162 0.000 3.490 21 V HA 0.168 4.288 4.120 0.000 0.000 0.315 21 V C 0.917 176.875 176.094 -0.227 0.000 1.284 21 V CA 0.248 62.347 62.300 -0.335 0.000 1.233 21 V CB -0.124 31.168 31.823 -0.884 0.000 1.101 21 V HN 0.386 nan 8.190 nan 0.000 0.425 22 T N 0.170 114.635 114.554 -0.148 0.000 3.075 22 T HA 0.209 4.559 4.350 0.000 0.000 0.251 22 T C 1.361 175.964 174.700 -0.161 0.000 0.979 22 T CA 0.600 62.616 62.100 -0.141 0.000 1.033 22 T CB 0.068 68.887 68.868 -0.082 0.000 1.104 22 T HN 0.531 nan 8.240 nan 0.000 0.473 23 N N 0.798 119.417 118.700 -0.135 0.000 2.181 23 N HA 0.216 4.956 4.740 0.000 0.000 0.207 23 N C 0.989 176.421 175.510 -0.130 0.000 1.182 23 N CA 0.042 53.011 53.050 -0.135 0.000 0.893 23 N CB 1.077 39.507 38.487 -0.096 0.000 1.032 23 N HN 0.327 nan 8.380 nan 0.000 0.513 24 G N 0.962 109.702 108.800 -0.100 0.000 2.516 24 G HA2 0.100 4.060 3.960 0.000 0.000 0.276 24 G HA3 0.100 4.060 3.960 0.000 0.000 0.276 24 G C 0.861 175.762 174.900 0.002 0.000 1.390 24 G CA -0.206 44.869 45.100 -0.041 0.000 1.050 24 G HN -0.070 nan 8.290 nan 0.000 0.519 25 K N -1.359 119.105 120.400 0.107 0.000 2.365 25 K HA 0.103 4.423 4.320 0.000 0.000 0.197 25 K C 0.104 176.889 176.600 0.307 0.000 1.042 25 K CA 0.320 56.742 56.287 0.225 0.000 0.987 25 K CB 0.471 33.085 32.500 0.189 0.000 0.779 25 K HN 0.089 nan 8.250 nan 0.000 0.484 26 V N 2.546 122.563 119.914 0.171 0.000 2.378 26 V HA 0.286 4.406 4.120 0.000 0.000 0.288 26 V C -0.317 175.708 176.094 -0.115 0.000 1.016 26 V CA -0.753 61.518 62.300 -0.049 0.000 0.840 26 V CB 1.599 33.146 31.823 -0.460 0.000 0.994 26 V HN 0.127 nan 8.190 nan 0.000 0.431 27 R N 3.901 124.429 120.500 0.047 0.000 2.807 27 R HA 0.668 5.008 4.340 0.000 0.000 0.276 27 R C -1.587 174.747 176.300 0.056 0.000 0.979 27 R CA -0.746 55.319 56.100 -0.059 0.000 0.928 27 R CB 2.372 32.654 30.300 -0.031 0.000 1.191 27 R HN 0.417 nan 8.270 nan 0.000 0.471 28 F N 1.632 121.383 119.950 -0.332 0.000 2.469 28 F HA 0.474 5.001 4.527 0.000 0.000 0.332 28 F C -0.379 175.261 175.800 -0.266 0.000 1.103 28 F CA -1.320 56.516 58.000 -0.273 0.000 0.979 28 F CB 1.036 39.632 39.000 -0.674 0.000 1.137 28 F HN 0.362 nan 8.300 nan 0.000 0.463 29 Y N -0.176 120.362 120.300 0.396 0.000 2.545 29 Y HA 0.355 4.905 4.550 0.000 0.000 0.348 29 Y C -0.259 175.846 175.900 0.342 0.000 1.002 29 Y CA -1.354 56.953 58.100 0.345 0.000 1.039 29 Y CB 1.638 40.247 38.460 0.248 0.000 1.271 29 Y HN 0.552 nan 8.280 nan 0.000 0.467 30 Q N 1.288 121.356 119.800 0.447 0.000 2.443 30 Q HA -0.167 4.173 4.340 0.000 0.000 0.362 30 Q C -2.613 173.464 176.000 0.129 0.000 1.423 30 Q CA -0.289 55.674 55.803 0.267 0.000 1.037 30 Q CB -1.078 27.780 28.738 0.202 0.000 1.208 30 Q HN 0.258 nan 8.270 nan 0.000 0.334 31 P HA -0.093 nan 4.420 nan 0.000 0.264 31 P C 0.737 177.907 177.300 -0.216 0.000 1.193 31 P CA 0.672 63.529 63.100 -0.404 0.000 0.763 31 P CB 1.306 32.784 31.700 -0.370 0.000 0.810 32 S N 2.371 117.910 115.700 -0.268 0.000 2.359 32 S HA -0.166 4.304 4.470 0.000 0.000 0.224 32 S C 0.831 175.382 174.600 -0.082 0.000 1.035 32 S CA 1.038 59.158 58.200 -0.133 0.000 1.018 32 S CB -0.519 62.601 63.200 -0.133 0.000 0.876 32 S HN 0.633 nan 8.310 nan 0.000 0.448 33 N N -0.651 117.984 118.700 -0.107 0.000 2.600 33 N HA 0.296 5.036 4.740 0.000 0.000 0.272 33 N C -0.824 174.667 175.510 -0.031 0.000 1.095 33 N CA -0.333 52.700 53.050 -0.028 0.000 0.993 33 N CB 1.068 39.552 38.487 -0.004 0.000 1.603 33 N HN 0.200 nan 8.380 nan 0.000 0.526 34 L N 1.334 122.585 121.223 0.047 0.000 2.667 34 L HA 0.450 4.790 4.340 0.000 0.000 0.232 34 L C 1.533 178.517 176.870 0.190 0.000 1.138 34 L CA -0.179 54.721 54.840 0.100 0.000 0.921 34 L CB 0.148 42.303 42.059 0.160 0.000 1.180 34 L HN 0.523 nan 8.230 nan 0.000 0.487 35 G N 0.623 109.561 108.800 0.230 0.000 2.494 35 G HA2 0.543 4.503 3.960 0.000 0.000 0.270 35 G HA3 0.543 4.503 3.960 0.000 0.000 0.270 35 G C -0.603 174.449 174.900 0.254 0.000 1.423 35 G CA -0.168 45.160 45.100 0.379 0.000 1.055 35 G HN 0.038 nan 8.290 nan 0.000 0.536 36 L N -4.414 116.936 121.223 0.211 0.000 2.630 36 L HA 0.816 5.156 4.340 0.000 0.000 0.258 36 L C -1.053 175.860 176.870 0.072 0.000 1.072 36 L CA -1.249 53.667 54.840 0.126 0.000 0.885 36 L CB 1.457 43.608 42.059 0.154 0.000 1.502 36 L HN 0.424 nan 8.230 nan 0.000 0.406 37 Q N -0.295 119.535 119.800 0.049 0.000 2.413 37 Q HA 0.876 5.216 4.340 0.000 0.000 0.276 37 Q C -1.133 174.883 176.000 0.026 0.000 1.099 37 Q CA -0.546 55.275 55.803 0.029 0.000 0.814 37 Q CB 2.306 31.057 28.738 0.022 0.000 1.379 37 Q HN 0.785 nan 8.270 nan 0.000 0.436 38 S N -0.125 115.585 115.700 0.017 0.000 2.546 38 S HA 0.791 5.261 4.470 0.000 0.000 0.274 38 S C -1.533 173.074 174.600 0.013 0.000 1.121 38 S CA -0.455 57.754 58.200 0.015 0.000 0.887 38 S CB 1.659 64.865 63.200 0.010 0.000 1.094 38 S HN 0.509 nan 8.310 nan 0.000 0.474 39 T N 2.242 116.805 114.554 0.015 0.000 2.893 39 T HA 0.511 4.861 4.350 0.000 0.000 0.293 39 T C -0.449 174.262 174.700 0.019 0.000 1.027 39 T CA -0.589 61.521 62.100 0.018 0.000 0.988 39 T CB 0.928 69.809 68.868 0.021 0.000 1.043 39 T HN 0.651 nan 8.240 nan 0.000 0.461 40 N N 2.897 121.610 118.700 0.023 0.000 2.200 40 N HA 0.096 4.836 4.740 0.000 0.000 0.224 40 N C -0.295 175.238 175.510 0.039 0.000 1.179 40 N CA -0.205 52.861 53.050 0.025 0.000 0.877 40 N CB 0.298 38.797 38.487 0.021 0.000 1.072 40 N HN 0.648 nan 8.380 nan 0.000 0.519 41 N N 1.378 120.106 118.700 0.047 0.000 2.714 41 N HA -0.185 4.555 4.740 0.000 0.000 0.252 41 N C -0.411 175.162 175.510 0.105 0.000 1.014 41 N CA 0.697 53.789 53.050 0.071 0.000 0.735 41 N CB -1.298 37.224 38.487 0.058 0.000 0.924 41 N HN 0.435 nan 8.380 nan 0.000 0.540 42 I N 0.197 120.822 120.570 0.091 0.000 2.556 42 I HA 0.062 4.232 4.170 0.000 0.000 0.284 42 I C 0.786 177.000 176.117 0.162 0.000 1.114 42 I CA 0.097 61.459 61.300 0.105 0.000 1.418 42 I CB 0.567 38.596 38.000 0.048 0.000 1.394 42 I HN 0.129 nan 8.210 nan 0.000 0.552 43 W N 7.334 128.632 121.300 -0.003 0.000 2.532 43 W HA 0.379 5.039 4.660 0.000 0.000 0.321 43 W C -1.157 175.360 176.519 -0.003 0.000 1.037 43 W CA -0.746 56.597 57.345 -0.003 0.000 1.220 43 W CB 1.466 30.924 29.460 -0.003 0.000 1.361 43 W HN 0.518 nan 8.180 nan 0.000 0.468 44 Q N 3.100 122.569 119.800 -0.552 0.000 2.278 44 Q HA 0.181 4.521 4.340 0.000 0.000 0.257 44 Q C -0.377 175.406 176.000 -0.361 0.000 0.928 44 Q CA -0.125 55.479 55.803 -0.330 0.000 0.932 44 Q CB 1.974 30.550 28.738 -0.270 0.000 1.221 44 Q HN 0.224 nan 8.270 nan 0.000 0.434 45 S N 3.104 118.785 115.700 -0.031 0.000 2.457 45 S HA 0.157 4.627 4.470 0.000 0.000 0.216 45 S C -0.364 174.250 174.600 0.022 0.000 1.392 45 S CA -0.344 57.908 58.200 0.086 0.000 1.102 45 S CB -0.507 62.820 63.200 0.211 0.000 1.114 45 S HN 0.813 nan 8.310 nan 0.000 0.484 46 N N 2.391 121.075 118.700 -0.028 0.000 2.746 46 N HA -0.188 4.552 4.740 0.000 0.000 0.250 46 N C 0.762 176.253 175.510 -0.032 0.000 1.055 46 N CA 1.626 54.660 53.050 -0.027 0.000 0.699 46 N CB -1.287 37.199 38.487 -0.001 0.000 0.919 46 N HN 0.942 nan 8.380 nan 0.000 0.548 47 G N -0.752 108.013 108.800 -0.058 0.000 2.363 47 G HA2 -0.323 3.637 3.960 0.000 0.000 0.238 47 G HA3 -0.323 3.637 3.960 0.000 0.000 0.238 47 G C 0.348 175.228 174.900 -0.034 0.000 1.062 47 G CA 0.168 45.239 45.100 -0.050 0.000 0.629 47 G HN 0.601 nan 8.290 nan 0.000 0.514 48 I N 3.206 123.769 120.570 -0.013 0.000 2.576 48 I HA 0.394 4.564 4.170 0.000 0.000 0.288 48 I C 1.452 177.582 176.117 0.022 0.000 1.126 48 I CA 0.425 61.731 61.300 0.010 0.000 1.362 48 I CB 0.447 38.463 38.000 0.027 0.000 1.419 48 I HN 0.246 nan 8.210 nan 0.000 0.533 49 G N 6.071 114.881 108.800 0.018 0.000 2.378 49 G HA2 0.409 4.369 3.960 0.000 0.000 0.255 49 G HA3 0.409 4.369 3.960 0.000 0.000 0.255 49 G C -0.330 174.612 174.900 0.069 0.000 1.270 49 G CA -0.285 44.835 45.100 0.033 0.000 0.876 49 G HN 0.409 nan 8.290 nan 0.000 0.521 50 V N 4.857 124.842 119.914 0.119 0.000 2.334 50 V HA 0.273 4.393 4.120 0.000 0.000 0.281 50 V C 0.427 176.585 176.094 0.107 0.000 1.016 50 V CA -0.493 61.879 62.300 0.120 0.000 0.832 50 V CB 1.026 32.949 31.823 0.166 0.000 0.999 50 V HN 0.735 nan 8.190 nan 0.000 0.439 51 M N 3.576 123.215 119.600 0.065 0.000 2.233 51 M HA 0.492 4.972 4.480 0.000 0.000 0.350 51 M C 0.964 177.290 176.300 0.043 0.000 1.176 51 M CA 0.322 55.652 55.300 0.051 0.000 1.150 51 M CB 1.075 33.694 32.600 0.031 0.000 1.530 51 M HN 0.760 nan 8.290 nan 0.000 0.459 52 G N 0.655 109.480 108.800 0.042 0.000 3.175 52 G HA2 0.471 4.431 3.960 0.000 0.000 0.153 52 G HA3 0.471 4.431 3.960 0.000 0.000 0.153 52 G C -0.613 174.298 174.900 0.019 0.000 1.216 52 G CA -0.392 44.725 45.100 0.029 0.000 0.943 52 G HN 0.655 nan 8.290 nan 0.000 0.611 53 T N -1.471 113.092 114.554 0.015 0.000 2.869 53 T HA 0.471 4.821 4.350 0.000 0.000 0.295 53 T C 0.280 174.987 174.700 0.013 0.000 0.987 53 T CA -0.410 61.695 62.100 0.009 0.000 1.109 53 T CB 1.123 69.994 68.868 0.004 0.000 0.932 53 T HN 0.674 nan 8.240 nan 0.000 0.518 54 R N 2.665 123.170 120.500 0.009 0.000 2.308 54 R HA 0.594 4.934 4.340 0.000 0.000 0.305 54 R C -0.624 175.682 176.300 0.009 0.000 1.053 54 R CA -0.241 55.865 56.100 0.009 0.000 0.957 54 R CB 0.804 31.108 30.300 0.006 0.000 1.022 54 R HN 0.630 nan 8.270 nan 0.000 0.461 55 S N 3.988 119.696 115.700 0.013 0.000 2.548 55 S HA 0.544 5.014 4.470 0.000 0.000 0.276 55 S C -1.227 173.384 174.600 0.019 0.000 1.129 55 S CA -0.782 57.426 58.200 0.015 0.000 0.931 55 S CB 0.719 63.928 63.200 0.015 0.000 1.068 55 S HN 0.568 nan 8.310 nan 0.000 0.480 56 I N 3.051 123.635 120.570 0.023 0.000 2.437 56 I HA 0.465 4.635 4.170 0.000 0.000 0.298 56 I C 0.034 176.169 176.117 0.031 0.000 0.984 56 I CA 0.247 61.565 61.300 0.031 0.000 1.214 56 I CB 2.199 40.224 38.000 0.042 0.000 1.365 56 I HN 0.543 nan 8.210 nan 0.000 0.469 57 T N 5.490 120.062 114.554 0.030 0.000 2.841 57 T HA 0.361 4.711 4.350 0.000 0.000 0.285 57 T C -0.740 173.973 174.700 0.022 0.000 0.991 57 T CA -0.670 61.443 62.100 0.022 0.000 0.966 57 T CB 1.116 69.994 68.868 0.016 0.000 0.962 57 T HN 0.305 nan 8.240 nan 0.000 0.438 58 Q N 4.241 124.047 119.800 0.010 0.000 2.331 58 Q HA 0.331 4.671 4.340 0.000 0.000 0.257 58 Q C -2.171 173.813 176.000 -0.027 0.000 0.957 58 Q CA -2.002 53.793 55.803 -0.013 0.000 0.923 58 Q CB 1.493 30.205 28.738 -0.045 0.000 1.212 58 Q HN 0.442 nan 8.270 nan 0.000 0.443 59 P HA 0.069 nan 4.420 nan 0.000 0.274 59 P C -0.397 176.872 177.300 -0.053 0.000 1.246 59 P CA -0.301 62.781 63.100 -0.030 0.000 0.795 59 P CB 1.001 32.689 31.700 -0.020 0.000 1.006 60 Q N 0.252 120.026 119.800 -0.044 0.000 2.421 60 Q HA 0.253 4.593 4.340 0.000 0.000 0.255 60 Q C -0.091 175.860 176.000 -0.080 0.000 1.013 60 Q CA 0.087 55.866 55.803 -0.041 0.000 0.895 60 Q CB 0.242 28.962 28.738 -0.031 0.000 1.271 60 Q HN 0.397 nan 8.270 nan 0.000 0.460 61 I N 1.353 121.878 120.570 -0.076 0.000 2.330 61 I HA 0.243 4.413 4.170 0.000 0.000 0.289 61 I C -0.081 175.912 176.117 -0.208 0.000 1.001 61 I CA -0.339 60.829 61.300 -0.220 0.000 1.193 61 I CB 1.230 39.028 38.000 -0.337 0.000 1.345 61 I HN 0.547 nan 8.210 nan 0.000 0.461 62 E N 6.302 126.319 120.200 -0.304 0.000 2.166 62 E HA 0.552 4.902 4.350 0.000 0.000 0.275 62 E C -1.626 174.760 176.600 -0.356 0.000 0.941 62 E CA -0.530 55.734 56.400 -0.228 0.000 0.784 62 E CB 1.331 30.949 29.700 -0.137 0.000 1.115 62 E HN 0.358 nan 8.360 nan 0.000 0.399 63 F N 1.936 121.772 119.950 -0.191 0.000 2.579 63 F HA 0.416 4.943 4.527 0.000 0.000 0.324 63 F C 0.315 176.037 175.800 -0.130 0.000 1.058 63 F CA -0.942 56.928 58.000 -0.218 0.000 0.944 63 F CB 1.619 40.263 39.000 -0.592 0.000 1.245 63 F HN 0.184 nan 8.300 nan 0.000 0.477 64 K N 1.991 122.527 120.400 0.228 0.000 2.258 64 K HA 0.442 4.762 4.320 0.000 0.000 0.284 64 K C -1.247 175.517 176.600 0.273 0.000 1.051 64 K CA -0.622 55.793 56.287 0.214 0.000 0.923 64 K CB 1.285 33.940 32.500 0.258 0.000 1.046 64 K HN 0.405 nan 8.250 nan 0.000 0.474 65 L N 3.444 124.790 121.223 0.204 0.000 2.298 65 L HA 0.300 4.640 4.340 0.000 0.000 0.284 65 L C -0.891 176.103 176.870 0.208 0.000 1.013 65 L CA 0.117 55.097 54.840 0.233 0.000 0.824 65 L CB 1.083 43.239 42.059 0.162 0.000 1.221 65 L HN 0.554 nan 8.230 nan 0.000 0.418 66 E N 2.576 122.936 120.200 0.268 0.000 2.222 66 E HA 0.514 4.864 4.350 0.000 0.000 0.267 66 E C -0.891 175.710 176.600 0.001 0.000 0.884 66 E CA -0.688 55.791 56.400 0.132 0.000 0.764 66 E CB 1.916 31.761 29.700 0.241 0.000 1.169 66 E HN 0.694 nan 8.360 nan 0.000 0.413 67 T N -0.862 113.555 114.554 -0.228 0.000 2.895 67 T HA 0.517 4.867 4.350 0.000 0.000 0.283 67 T C -0.278 174.084 174.700 -0.563 0.000 1.014 67 T CA -0.615 61.379 62.100 -0.177 0.000 1.037 67 T CB 0.449 69.338 68.868 0.036 0.000 1.006 67 T HN 0.363 nan 8.240 nan 0.000 0.468 68 F N 0.736 120.725 119.950 0.066 0.000 2.841 68 F HA 0.452 4.979 4.527 0.000 0.000 0.358 68 F C 1.356 177.177 175.800 0.035 0.000 1.261 68 F CA -1.117 56.913 58.000 0.049 0.000 1.233 68 F CB 0.436 39.471 39.000 0.057 0.000 1.008 68 F HN 0.930 nan 8.300 nan 0.000 0.507 69 G N 0.184 109.043 108.800 0.099 0.000 2.527 69 G HA2 0.200 4.160 3.960 0.000 0.000 0.248 69 G HA3 0.200 4.160 3.960 0.000 0.000 0.248 69 G C 0.465 175.386 174.900 0.035 0.000 1.231 69 G CA -0.233 44.909 45.100 0.070 0.000 0.838 69 G HN 0.441 nan 8.290 nan 0.000 0.570 70 E N -0.690 119.533 120.200 0.037 0.000 2.489 70 E HA 0.159 4.509 4.350 0.000 0.000 0.193 70 E C 0.780 177.381 176.600 0.001 0.000 1.057 70 E CA 0.286 56.700 56.400 0.023 0.000 0.866 70 E CB 0.372 30.091 29.700 0.032 0.000 0.916 70 E HN 0.497 nan 8.360 nan 0.000 0.500 71 S N -1.954 113.740 115.700 -0.011 0.000 2.625 71 S HA 0.286 4.756 4.470 0.000 0.000 0.271 71 S C 0.455 175.022 174.600 -0.056 0.000 1.161 71 S CA -0.845 57.342 58.200 -0.021 0.000 0.820 71 S CB 0.667 63.873 63.200 0.010 0.000 1.137 71 S HN 0.012 nan 8.310 nan 0.000 0.470 72 L N 1.111 122.298 121.223 -0.060 0.000 2.017 72 L HA -0.069 4.271 4.340 0.000 0.000 0.208 72 L C 2.915 179.823 176.870 0.063 0.000 1.073 72 L CA 2.239 57.020 54.840 -0.099 0.000 0.745 72 L CB -0.479 41.587 42.059 0.012 0.000 0.894 72 L HN 1.018 nan 8.230 nan 0.000 0.432 73 E N 0.211 120.489 120.200 0.130 0.000 2.038 73 E HA -0.329 4.021 4.350 0.000 0.000 0.195 73 E C 2.084 178.774 176.600 0.150 0.000 1.000 73 E CA 1.852 58.355 56.400 0.171 0.000 0.803 73 E CB -0.111 29.651 29.700 0.105 0.000 0.750 73 E HN 0.454 nan 8.360 nan 0.000 0.448 74 E N -0.142 120.112 120.200 0.089 0.000 2.085 74 E HA -0.226 4.124 4.350 0.000 0.000 0.194 74 E C 1.954 178.614 176.600 0.100 0.000 0.994 74 E CA 1.331 57.783 56.400 0.087 0.000 0.801 74 E CB -0.001 29.737 29.700 0.064 0.000 0.743 74 E HN 0.293 nan 8.360 nan 0.000 0.453 75 N N -0.492 118.241 118.700 0.056 0.000 2.188 75 N HA -0.143 4.597 4.740 0.000 0.000 0.184 75 N C 1.591 177.216 175.510 0.192 0.000 1.018 75 N CA 0.929 54.029 53.050 0.082 0.000 0.858 75 N CB -0.257 38.183 38.487 -0.078 0.000 0.989 75 N HN 0.270 nan 8.380 nan 0.000 0.426 76 Y N 1.525 121.948 120.300 0.206 0.000 2.200 76 Y HA -0.133 4.417 4.550 0.000 0.000 0.290 76 Y C 2.704 178.636 175.900 0.053 0.000 1.137 76 Y CA 1.073 59.265 58.100 0.154 0.000 1.163 76 Y CB -0.521 38.012 38.460 0.123 0.000 0.988 76 Y HN 0.050 nan 8.280 nan 0.000 0.518 77 Q N 0.341 120.280 119.800 0.231 0.000 2.050 77 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 77 Q C 2.105 178.199 176.000 0.157 0.000 0.980 77 Q CA 1.710 57.611 55.803 0.163 0.000 0.840 77 Q CB -0.565 28.258 28.738 0.143 0.000 0.898 77 Q HN 0.521 nan 8.270 nan 0.000 0.424 78 L N -0.838 120.477 121.223 0.154 0.000 2.017 78 L HA -0.211 4.129 4.340 0.000 0.000 0.208 78 L C 2.461 179.364 176.870 0.055 0.000 1.073 78 L CA 0.984 55.927 54.840 0.172 0.000 0.745 78 L CB -0.489 41.661 42.059 0.152 0.000 0.894 78 L HN 0.355 nan 8.230 nan 0.000 0.432 79 M N -0.152 119.402 119.600 -0.077 0.000 2.065 79 M HA -0.250 4.230 4.480 0.000 0.000 0.259 79 M C 2.351 178.606 176.300 -0.075 0.000 1.069 79 M CA 1.771 56.948 55.300 -0.205 0.000 1.110 79 M CB -0.856 31.383 32.600 -0.603 0.000 1.328 79 M HN 0.157 nan 8.290 nan 0.000 0.405 80 K N -0.028 120.362 120.400 -0.017 0.000 2.032 80 K HA -0.214 4.106 4.320 0.000 0.000 0.209 80 K C 1.443 178.070 176.600 0.046 0.000 1.048 80 K CA 1.938 58.237 56.287 0.021 0.000 0.927 80 K CB -0.010 32.523 32.500 0.055 0.000 0.712 80 K HN 0.223 nan 8.250 nan 0.000 0.441 81 D N -0.158 120.311 120.400 0.115 0.000 2.117 81 D HA -0.141 4.499 4.640 0.000 0.000 0.198 81 D C 1.627 178.009 176.300 0.137 0.000 0.982 81 D CA 0.802 54.923 54.000 0.203 0.000 0.828 81 D CB -0.326 40.699 40.800 0.375 0.000 0.967 81 D HN 0.159 nan 8.370 nan 0.000 0.464 82 F N 1.486 121.260 119.950 -0.293 0.000 2.075 82 F HA -0.215 4.312 4.527 0.000 0.000 0.297 82 F C 2.187 177.752 175.800 -0.393 0.000 1.113 82 F CA 1.107 58.632 58.000 -0.792 0.000 1.218 82 F CB -0.391 38.024 39.000 -0.976 0.000 0.984 82 F HN -0.204 nan 8.300 nan 0.000 0.472 83 V N 0.784 120.564 119.914 -0.223 0.000 2.307 83 V HA -0.301 3.819 4.120 0.000 0.000 0.245 83 V C 2.141 178.125 176.094 -0.183 0.000 1.045 83 V CA 2.130 64.299 62.300 -0.219 0.000 1.024 83 V CB -0.851 30.916 31.823 -0.094 0.000 0.651 83 V HN 0.381 nan 8.190 nan 0.000 0.449 84 N N 0.141 118.781 118.700 -0.101 0.000 2.381 84 N HA -0.138 4.602 4.740 0.000 0.000 0.182 84 N C 1.425 176.903 175.510 -0.054 0.000 1.025 84 N CA 1.239 54.256 53.050 -0.055 0.000 0.888 84 N CB -0.206 38.275 38.487 -0.011 0.000 0.965 84 N HN 0.484 nan 8.380 nan 0.000 0.438 85 D N 0.988 121.344 120.400 -0.072 0.000 2.149 85 D HA 0.026 4.666 4.640 0.000 0.000 0.201 85 D C 2.097 178.335 176.300 -0.104 0.000 0.972 85 D CA 0.389 54.373 54.000 -0.027 0.000 0.835 85 D CB -0.040 40.825 40.800 0.107 0.000 0.966 85 D HN 0.244 nan 8.370 nan 0.000 0.476 86 I N 0.346 120.777 120.570 -0.231 0.000 2.163 86 I HA -0.213 3.957 4.170 0.000 0.000 0.240 86 I C 2.281 178.346 176.117 -0.087 0.000 1.081 86 I CA 0.699 61.892 61.300 -0.178 0.000 1.353 86 I CB -0.149 37.708 38.000 -0.237 0.000 1.054 86 I HN -0.030 nan 8.210 nan 0.000 0.407 87 L N 0.535 121.705 121.223 -0.089 0.000 2.187 87 L HA -0.187 4.152 4.340 0.000 0.000 0.213 87 L C 2.595 179.445 176.870 -0.034 0.000 1.100 87 L CA 1.481 56.291 54.840 -0.051 0.000 0.765 87 L CB -0.627 41.401 42.059 -0.052 0.000 0.904 87 L HN 0.400 nan 8.230 nan 0.000 0.437 88 S N -1.839 113.839 115.700 -0.036 0.000 2.522 88 S HA 0.033 4.503 4.470 0.000 0.000 0.227 88 S C 0.801 175.382 174.600 -0.032 0.000 0.986 88 S CA 0.123 58.309 58.200 -0.024 0.000 0.929 88 S CB 0.057 63.249 63.200 -0.015 0.000 0.769 88 S HN 0.112 nan 8.310 nan 0.000 0.529 89 K N 1.291 121.662 120.400 -0.049 0.000 2.221 89 K HA 0.388 4.708 4.320 0.000 0.000 0.243 89 K C 0.594 177.169 176.600 -0.042 0.000 0.968 89 K CA -0.759 55.479 56.287 -0.082 0.000 0.846 89 K CB 1.372 33.770 32.500 -0.168 0.000 1.141 89 K HN 0.037 nan 8.250 nan 0.000 0.434 90 K N 0.784 121.174 120.400 -0.016 0.000 2.147 90 K HA -0.097 4.223 4.320 0.000 0.000 0.205 90 K C -0.045 176.688 176.600 0.223 0.000 1.049 90 K CA 1.460 57.815 56.287 0.113 0.000 0.936 90 K CB 0.109 32.730 32.500 0.203 0.000 0.722 90 K HN 0.500 nan 8.250 nan 0.000 0.446 91 F N -3.596 116.373 119.950 0.032 0.000 2.741 91 F HA 0.554 5.081 4.527 0.000 0.000 0.313 91 F C -1.422 174.412 175.800 0.057 0.000 1.153 91 F CA -1.407 56.621 58.000 0.046 0.000 0.931 91 F CB 1.114 40.133 39.000 0.031 0.000 1.335 91 F HN -0.369 nan 8.300 nan 0.000 0.460 92 V N 0.369 120.314 119.914 0.052 0.000 3.001 92 V HA 0.734 4.854 4.120 0.000 0.000 0.314 92 V C -0.931 175.279 176.094 0.194 0.000 1.099 92 V CA -0.507 61.794 62.300 0.002 0.000 0.989 92 V CB 2.661 34.499 31.823 0.026 0.000 1.040 92 V HN 0.982 nan 8.190 nan 0.000 0.434 93 T N 4.480 119.157 114.554 0.205 0.000 2.786 93 T HA 0.494 4.844 4.350 0.000 0.000 0.283 93 T C -0.766 174.116 174.700 0.303 0.000 0.992 93 T CA -0.177 62.104 62.100 0.303 0.000 0.954 93 T CB 1.134 70.210 68.868 0.346 0.000 0.934 93 T HN 0.456 nan 8.240 nan 0.000 0.440 94 L N 3.568 124.933 121.223 0.237 0.000 2.276 94 L HA 0.484 4.824 4.340 0.000 0.000 0.286 94 L C 0.230 177.325 176.870 0.374 0.000 1.061 94 L CA -0.189 54.801 54.840 0.251 0.000 0.807 94 L CB 0.733 42.876 42.059 0.140 0.000 1.177 94 L HN 0.624 nan 8.230 nan 0.000 0.429 95 E N 3.987 124.422 120.200 0.391 0.000 2.174 95 E HA 0.158 4.508 4.350 0.000 0.000 0.282 95 E C -1.885 174.892 176.600 0.296 0.000 0.992 95 E CA -0.680 55.841 56.400 0.202 0.000 0.803 95 E CB 0.885 30.782 29.700 0.328 0.000 1.090 95 E HN 0.601 nan 8.360 nan 0.000 0.396 96 Y N 4.609 124.897 120.300 -0.019 0.000 2.376 96 Y HA 0.267 4.817 4.550 0.000 0.000 0.326 96 Y C -1.319 174.544 175.900 -0.062 0.000 0.970 96 Y CA -0.984 57.144 58.100 0.048 0.000 1.248 96 Y CB 1.039 39.500 38.460 0.001 0.000 1.117 96 Y HN 0.557 nan 8.280 nan 0.000 0.476 97 Q N 4.696 124.463 119.800 -0.055 0.000 2.340 97 Q HA 0.650 4.990 4.340 0.000 0.000 0.268 97 Q C -0.864 174.900 176.000 -0.393 0.000 1.031 97 Q CA -0.523 55.146 55.803 -0.223 0.000 0.804 97 Q CB 1.784 30.436 28.738 -0.144 0.000 1.286 97 Q HN 0.831 nan 8.270 nan 0.000 0.448 98 T N -0.808 113.356 114.554 -0.650 0.000 2.693 98 T HA 0.343 4.693 4.350 0.000 0.000 0.278 98 T C 0.491 174.877 174.700 -0.523 0.000 0.994 98 T CA -0.619 61.061 62.100 -0.701 0.000 1.033 98 T CB 0.937 69.129 68.868 -1.127 0.000 1.342 98 T HN 0.610 nan 8.240 nan 0.000 0.538 99 E N -0.102 119.844 120.200 -0.424 0.000 2.274 99 E HA 0.064 4.414 4.350 0.000 0.000 0.194 99 E C 1.700 178.132 176.600 -0.280 0.000 0.996 99 E CA 1.076 57.308 56.400 -0.279 0.000 0.840 99 E CB -0.397 29.181 29.700 -0.203 0.000 0.772 99 E HN 0.703 nan 8.360 nan 0.000 0.491 100 I N -2.527 117.790 120.570 -0.422 0.000 4.035 100 I HA 0.200 4.370 4.170 0.000 0.000 0.321 100 I C 0.136 176.128 176.117 -0.208 0.000 1.289 100 I CA -0.394 60.730 61.300 -0.293 0.000 1.236 100 I CB 0.434 38.309 38.000 -0.209 0.000 1.076 100 I HN -0.163 nan 8.210 nan 0.000 0.418 101 F N 0.089 119.892 119.950 -0.245 0.000 2.685 101 F HA 0.673 5.200 4.527 0.000 0.000 0.315 101 F C -0.800 174.809 175.800 -0.319 0.000 1.126 101 F CA -1.316 56.518 58.000 -0.277 0.000 0.950 101 F CB 1.108 39.894 39.000 -0.357 0.000 1.360 101 F HN -0.112 nan 8.300 nan 0.000 0.469 102 Q N 2.605 122.422 119.800 0.029 0.000 2.786 102 Q HA 0.591 4.931 4.340 0.000 0.000 0.240 102 Q C -1.855 173.970 176.000 -0.291 0.000 0.928 102 Q CA -0.564 55.161 55.803 -0.130 0.000 0.721 102 Q CB 1.946 30.629 28.738 -0.091 0.000 1.318 102 Q HN 0.914 nan 8.270 nan 0.000 0.474 103 V N -0.060 119.585 119.914 -0.448 0.000 3.103 103 V HA 0.753 4.873 4.120 0.000 0.000 0.318 103 V C -1.315 174.361 176.094 -0.698 0.000 1.114 103 V CA -0.537 61.455 62.300 -0.514 0.000 1.020 103 V CB 1.568 33.094 31.823 -0.495 0.000 1.085 103 V HN 0.526 nan 8.190 nan 0.000 0.446 104 Y N 0.196 120.388 120.300 -0.181 0.000 2.576 104 Y HA 0.888 5.438 4.550 0.000 0.000 0.346 104 Y C 0.175 176.047 175.900 -0.047 0.000 1.018 104 Y CA -0.391 57.554 58.100 -0.259 0.000 1.050 104 Y CB 2.433 40.359 38.460 -0.891 0.000 1.280 104 Y HN 1.068 nan 8.280 nan 0.000 0.474 105 A N 1.395 124.372 122.820 0.262 0.000 2.375 105 A HA 0.546 4.866 4.320 0.000 0.000 0.295 105 A C -1.775 175.931 177.584 0.203 0.000 1.066 105 A CA -0.873 51.258 52.037 0.157 0.000 0.722 105 A CB 0.631 19.561 19.000 -0.117 0.000 1.206 105 A HN 0.646 nan 8.150 nan 0.000 0.435 106 D N 2.383 122.915 120.400 0.220 0.000 2.317 106 D HA 0.506 5.146 4.640 0.000 0.000 0.252 106 D C -0.147 176.197 176.300 0.073 0.000 1.174 106 D CA 0.643 54.754 54.000 0.186 0.000 0.866 106 D CB 1.032 41.760 40.800 -0.120 0.000 1.127 106 D HN 0.448 nan 8.370 nan 0.000 0.467 107 L N 0.812 122.121 121.223 0.143 0.000 2.323 107 L HA 0.812 5.152 4.340 0.000 0.000 0.265 107 L C -0.201 176.819 176.870 0.250 0.000 1.012 107 L CA -1.219 53.682 54.840 0.103 0.000 0.820 107 L CB 1.904 43.873 42.059 -0.150 0.000 1.334 107 L HN 0.301 nan 8.230 nan 0.000 0.427 108 A N 1.985 124.984 122.820 0.299 0.000 2.359 108 A HA 0.492 4.812 4.320 0.000 0.000 0.303 108 A C -0.864 176.905 177.584 0.308 0.000 1.066 108 A CA -0.499 51.703 52.037 0.276 0.000 0.730 108 A CB 1.538 20.635 19.000 0.162 0.000 1.211 108 A HN 0.609 nan 8.150 nan 0.000 0.439 109 L N 2.676 124.027 121.223 0.213 0.000 2.540 109 L HA 0.238 4.578 4.340 0.000 0.000 0.276 109 L C 0.931 177.753 176.870 -0.080 0.000 1.212 109 L CA 1.233 56.022 54.840 -0.084 0.000 0.893 109 L CB 1.097 43.090 42.059 -0.110 0.000 1.138 109 L HN 0.916 nan 8.230 nan 0.000 0.491 110 A N 4.323 127.049 122.820 -0.157 0.000 2.013 110 A HA 0.199 4.519 4.320 0.000 0.000 0.204 110 A C -0.018 177.498 177.584 -0.113 0.000 1.262 110 A CA 0.803 52.783 52.037 -0.095 0.000 0.800 110 A CB 0.137 19.094 19.000 -0.072 0.000 0.909 110 A HN 0.881 nan 8.150 nan 0.000 0.472 111 D N -3.525 116.772 120.400 -0.172 0.000 2.683 111 D HA 0.465 5.105 4.640 0.000 0.000 0.246 111 D C -1.224 174.972 176.300 -0.174 0.000 1.238 111 D CA -0.383 53.534 54.000 -0.139 0.000 0.759 111 D CB 1.565 42.309 40.800 -0.094 0.000 1.349 111 D HN 0.402 nan 8.370 nan 0.000 0.426 112 V N 0.340 120.182 119.914 -0.119 0.000 2.851 112 V HA 0.787 4.907 4.120 0.000 0.000 0.307 112 V C -0.861 175.203 176.094 -0.050 0.000 1.129 112 V CA 0.083 62.325 62.300 -0.096 0.000 0.932 112 V CB 1.974 33.738 31.823 -0.098 0.000 1.024 112 V HN 1.056 nan 8.190 nan 0.000 0.426 113 T N 2.993 117.532 114.554 -0.025 0.000 2.943 113 T HA 0.672 5.022 4.350 0.000 0.000 0.284 113 T C -0.627 174.092 174.700 0.031 0.000 1.015 113 T CA -0.691 61.412 62.100 0.005 0.000 1.042 113 T CB 1.702 70.580 68.868 0.016 0.000 1.055 113 T HN 0.819 nan 8.240 nan 0.000 0.500 114 K N 1.561 121.998 120.400 0.062 0.000 2.615 114 K HA 0.480 4.800 4.320 0.000 0.000 0.249 114 K C -0.760 175.941 176.600 0.168 0.000 0.977 114 K CA -0.509 55.855 56.287 0.129 0.000 0.833 114 K CB 1.634 34.191 32.500 0.094 0.000 1.208 114 K HN 1.064 nan 8.250 nan 0.000 0.443 115 T N -0.134 114.560 114.554 0.234 0.000 2.693 115 T HA 0.510 4.860 4.350 0.000 0.000 0.278 115 T C -0.797 173.905 174.700 0.004 0.000 0.994 115 T CA -0.834 61.329 62.100 0.104 0.000 1.033 115 T CB 1.614 70.494 68.868 0.019 0.000 1.342 115 T HN 0.471 nan 8.240 nan 0.000 0.538 116 E N -0.614 119.413 120.200 -0.288 0.000 2.373 116 E HA 0.538 4.888 4.350 0.000 0.000 0.251 116 E C -0.609 175.587 176.600 -0.673 0.000 0.923 116 E CA -0.933 54.972 56.400 -0.826 0.000 0.798 116 E CB 1.289 30.738 29.700 -0.418 0.000 1.303 116 E HN 0.997 nan 8.360 nan 0.000 0.412 117 G N 2.984 111.289 108.800 -0.824 0.000 5.338 117 G HA2 0.095 4.055 3.960 0.000 0.000 0.198 117 G HA3 0.095 4.055 3.960 0.000 0.000 0.198 117 G C -0.608 174.100 174.900 -0.320 0.000 0.708 117 G CA -0.458 44.396 45.100 -0.409 0.000 0.626 117 G HN 0.363 nan 8.290 nan 0.000 0.419 118 Y N 0.684 120.870 120.300 -0.190 0.000 2.597 118 Y HA 0.361 4.911 4.550 0.000 0.000 0.336 118 Y C 1.562 177.359 175.900 -0.172 0.000 1.216 118 Y CA 0.157 58.111 58.100 -0.243 0.000 1.463 118 Y CB 0.970 39.231 38.460 -0.331 0.000 1.303 118 Y HN 0.252 nan 8.280 nan 0.000 0.576 119 G N 1.883 110.689 108.800 0.009 0.000 2.510 119 G HA2 0.282 4.242 3.960 0.000 0.000 0.280 119 G HA3 0.282 4.242 3.960 0.000 0.000 0.280 119 G C -0.979 173.895 174.900 -0.044 0.000 1.386 119 G CA -1.187 43.892 45.100 -0.034 0.000 1.047 119 G HN 0.701 nan 8.290 nan 0.000 0.527 120 K N -0.015 120.359 120.400 -0.044 0.000 2.484 120 K HA 0.022 4.342 4.320 0.000 0.000 0.280 120 K C -0.092 176.466 176.600 -0.070 0.000 1.013 120 K CA 0.460 56.723 56.287 -0.041 0.000 1.029 120 K CB 0.161 32.649 32.500 -0.019 0.000 0.902 120 K HN 0.552 nan 8.250 nan 0.000 0.481 121 N N 1.687 120.344 118.700 -0.072 0.000 2.800 121 N HA -0.195 4.545 4.740 0.000 0.000 0.250 121 N C 0.524 175.914 175.510 -0.199 0.000 1.078 121 N CA 1.081 54.074 53.050 -0.096 0.000 0.804 121 N CB -1.747 36.703 38.487 -0.060 0.000 1.135 121 N HN 1.191 nan 8.380 nan 0.000 0.565 122 G N 0.018 108.654 108.800 -0.272 0.000 2.198 122 G HA2 -0.329 3.631 3.960 0.000 0.000 0.257 122 G HA3 -0.329 3.631 3.960 0.000 0.000 0.257 122 G C 0.362 174.758 174.900 -0.840 0.000 1.042 122 G CA 0.952 45.667 45.100 -0.641 0.000 0.791 122 G HN 1.147 nan 8.290 nan 0.000 0.502 123 T N -1.665 112.618 114.554 -0.452 0.000 2.926 123 T HA 0.562 4.912 4.350 0.000 0.000 0.307 123 T C 0.291 174.773 174.700 -0.363 0.000 1.059 123 T CA -0.276 61.611 62.100 -0.354 0.000 1.122 123 T CB 1.180 69.881 68.868 -0.278 0.000 0.972 123 T HN 0.293 nan 8.240 nan 0.000 0.545 124 F N 1.137 120.975 119.950 -0.186 0.000 2.397 124 F HA 0.520 5.047 4.527 0.000 0.000 0.331 124 F C 1.068 176.831 175.800 -0.063 0.000 1.090 124 F CA -0.540 57.431 58.000 -0.049 0.000 1.065 124 F CB 1.934 40.904 39.000 -0.050 0.000 1.184 124 F HN 0.620 nan 8.300 nan 0.000 0.499 125 S N 2.641 118.448 115.700 0.179 0.000 2.524 125 S HA 0.397 4.867 4.470 0.000 0.000 0.227 125 S C -0.812 173.864 174.600 0.127 0.000 1.304 125 S CA -0.592 57.668 58.200 0.099 0.000 1.185 125 S CB -0.145 63.071 63.200 0.027 0.000 1.104 125 S HN 0.533 nan 8.310 nan 0.000 0.475 126 E N 2.091 122.372 120.200 0.134 0.000 2.412 126 E HA 0.592 4.942 4.350 0.000 0.000 0.255 126 E C -0.831 175.812 176.600 0.071 0.000 0.933 126 E CA -0.963 55.500 56.400 0.104 0.000 0.823 126 E CB 0.761 30.525 29.700 0.106 0.000 1.352 126 E HN 0.303 nan 8.360 nan 0.000 0.406 127 K N 0.894 121.315 120.400 0.034 0.000 2.376 127 K HA 0.546 4.866 4.320 0.000 0.000 0.257 127 K C -0.527 176.047 176.600 -0.044 0.000 0.939 127 K CA -0.513 55.775 56.287 0.003 0.000 0.809 127 K CB 2.089 34.584 32.500 -0.009 0.000 1.121 127 K HN 0.478 nan 8.250 nan 0.000 0.425 128 I N 1.430 121.948 120.570 -0.086 0.000 2.509 128 I HA 0.342 4.512 4.170 0.000 0.000 0.293 128 I C -0.911 175.048 176.117 -0.263 0.000 1.020 128 I CA -0.291 60.886 61.300 -0.206 0.000 1.088 128 I CB 1.834 39.711 38.000 -0.205 0.000 1.267 128 I HN 0.445 nan 8.210 nan 0.000 0.430 129 T N 6.715 121.042 114.554 -0.377 0.000 2.861 129 T HA 0.563 4.913 4.350 0.000 0.000 0.287 129 T C -0.966 173.480 174.700 -0.424 0.000 1.003 129 T CA -0.287 61.646 62.100 -0.279 0.000 0.977 129 T CB 1.038 69.811 68.868 -0.158 0.000 0.996 129 T HN 0.205 nan 8.240 nan 0.000 0.448 130 F N 1.202 121.134 119.950 -0.029 0.000 2.520 130 F HA 0.405 4.932 4.527 0.000 0.000 0.322 130 F C 0.437 176.219 175.800 -0.030 0.000 1.103 130 F CA -1.086 56.911 58.000 -0.006 0.000 0.926 130 F CB 1.482 40.506 39.000 0.040 0.000 1.154 130 F HN 0.390 nan 8.300 nan 0.000 0.453 131 D N 2.998 123.504 120.400 0.176 0.000 2.302 131 D HA 0.266 4.906 4.640 0.000 0.000 0.248 131 D C 0.047 176.395 176.300 0.080 0.000 1.094 131 D CA -0.009 54.041 54.000 0.085 0.000 0.897 131 D CB 1.396 42.229 40.800 0.054 0.000 1.200 131 D HN 0.130 nan 8.370 nan 0.000 0.429 132 I N 3.063 123.640 120.570 0.010 0.000 2.474 132 I HA 0.125 4.295 4.170 0.000 0.000 0.287 132 I C 1.384 177.469 176.117 -0.054 0.000 1.048 132 I CA 0.016 61.288 61.300 -0.045 0.000 1.383 132 I CB 1.157 39.105 38.000 -0.087 0.000 1.412 132 I HN 0.373 nan 8.210 nan 0.000 0.531 133 I N 3.030 123.542 120.570 -0.096 0.000 3.518 133 I HA 0.054 4.224 4.170 0.000 0.000 0.260 133 I C 0.347 176.328 176.117 -0.226 0.000 1.148 133 I CA 0.705 61.917 61.300 -0.147 0.000 1.440 133 I CB 0.372 38.257 38.000 -0.190 0.000 1.485 133 I HN 0.481 nan 8.210 nan 0.000 0.456 134 T N 2.642 117.016 114.554 -0.300 0.000 3.008 134 T HA 0.239 4.590 4.350 0.000 0.000 0.328 134 T C -0.563 173.951 174.700 -0.309 0.000 1.020 134 T CA -0.528 61.235 62.100 -0.562 0.000 1.043 134 T CB 1.133 69.482 68.868 -0.866 0.000 1.010 134 T HN -0.017 nan 8.240 nan 0.000 0.466 135 K N 2.940 123.228 120.400 -0.186 0.000 2.281 135 K HA 0.370 4.690 4.320 0.000 0.000 0.272 135 K C -0.992 175.621 176.600 0.022 0.000 1.048 135 K CA -0.572 55.545 56.287 -0.283 0.000 0.898 135 K CB 0.647 32.830 32.500 -0.529 0.000 1.128 135 K HN 0.765 nan 8.250 nan 0.000 0.460 136 W N 3.857 125.276 121.300 0.199 0.000 3.089 136 W HA -0.253 4.407 4.660 0.000 0.000 0.456 136 W C -0.852 175.894 176.519 0.379 0.000 1.836 136 W CA -0.382 57.063 57.345 0.167 0.000 0.462 136 W CB -1.389 28.113 29.460 0.071 0.000 2.860 136 W HN 0.634 nan 8.180 nan 0.000 0.423 137 Y N 0.648 121.214 120.300 0.443 0.000 2.655 137 Y HA 0.918 5.468 4.550 0.000 0.000 0.336 137 Y C -0.332 175.715 175.900 0.245 0.000 1.154 137 Y CA -0.801 57.490 58.100 0.319 0.000 1.055 137 Y CB 1.698 40.259 38.460 0.167 0.000 1.295 137 Y HN 0.210 nan 8.280 nan 0.000 0.465 138 T N -1.597 113.154 114.554 0.328 0.000 2.864 138 T HA 0.595 4.945 4.350 0.000 0.000 0.299 138 T C -1.910 172.917 174.700 0.213 0.000 1.166 138 T CA -0.800 61.448 62.100 0.248 0.000 1.007 138 T CB 1.624 70.625 68.868 0.222 0.000 1.219 138 T HN 0.621 nan 8.240 nan 0.000 0.506 139 Y N 0.384 120.856 120.300 0.288 0.000 2.387 139 Y HA 0.661 5.211 4.550 0.000 0.000 0.336 139 Y C 0.503 176.497 175.900 0.157 0.000 1.067 139 Y CA -0.949 57.277 58.100 0.210 0.000 1.114 139 Y CB 1.746 40.283 38.460 0.129 0.000 1.208 139 Y HN 0.840 nan 8.280 nan 0.000 0.458 140 E N 2.981 123.382 120.200 0.336 0.000 2.224 140 E HA 0.302 4.652 4.350 0.000 0.000 0.265 140 E C -1.402 175.266 176.600 0.114 0.000 0.878 140 E CA -0.692 55.823 56.400 0.193 0.000 0.759 140 E CB 0.825 30.635 29.700 0.184 0.000 1.164 140 E HN 0.680 nan 8.360 nan 0.000 0.414 141 N N 5.313 124.039 118.700 0.043 0.000 2.425 141 N HA 0.345 5.085 4.740 0.000 0.000 0.268 141 N C -0.889 174.550 175.510 -0.118 0.000 0.991 141 N CA -0.213 52.818 53.050 -0.032 0.000 0.931 141 N CB 1.206 39.670 38.487 -0.038 0.000 1.130 141 N HN 0.414 nan 8.380 nan 0.000 0.493 142 L N 1.595 122.679 121.223 -0.232 0.000 2.408 142 L HA 0.441 4.781 4.340 0.000 0.000 0.268 142 L C -0.190 176.229 176.870 -0.752 0.000 0.986 142 L CA -0.665 53.878 54.840 -0.496 0.000 0.820 142 L CB 2.316 43.974 42.059 -0.669 0.000 1.303 142 L HN 0.304 nan 8.230 nan 0.000 0.411 143 T N 2.066 116.178 114.554 -0.737 0.000 2.797 143 T HA 0.652 5.002 4.350 0.000 0.000 0.279 143 T C -0.795 173.441 174.700 -0.773 0.000 0.991 143 T CA -0.310 61.417 62.100 -0.620 0.000 0.979 143 T CB 0.835 69.538 68.868 -0.276 0.000 0.943 143 T HN 0.106 nan 8.240 nan 0.000 0.444 144 F N 1.626 121.522 119.950 -0.090 0.000 2.467 144 F HA 0.459 4.986 4.527 0.000 0.000 0.336 144 F C 0.472 176.246 175.800 -0.044 0.000 1.123 144 F CA -1.108 56.835 58.000 -0.095 0.000 0.964 144 F CB 1.374 40.274 39.000 -0.167 0.000 1.136 144 F HN 0.399 nan 8.300 nan 0.000 0.447 145 D N 2.074 122.538 120.400 0.108 0.000 2.502 145 D HA 0.151 4.791 4.640 0.000 0.000 0.249 145 D C -0.791 175.539 176.300 0.049 0.000 1.092 145 D CA -0.765 53.269 54.000 0.056 0.000 0.839 145 D CB 2.508 43.313 40.800 0.008 0.000 1.264 145 D HN 0.299 nan 8.370 nan 0.000 0.511 146 K N 3.429 123.854 120.400 0.043 0.000 2.219 146 K HA 0.215 4.535 4.320 0.000 0.000 0.280 146 K C -0.616 175.992 176.600 0.014 0.000 1.104 146 K CA -0.278 56.026 56.287 0.028 0.000 0.925 146 K CB -0.113 32.405 32.500 0.031 0.000 1.261 146 K HN 0.310 nan 8.250 nan 0.000 0.445 147 I N 3.651 124.226 120.570 0.007 0.000 2.359 147 I HA 0.291 4.461 4.170 0.000 0.000 0.294 147 I C 0.183 176.298 176.117 -0.002 0.000 0.987 147 I CA -0.621 60.677 61.300 -0.003 0.000 1.225 147 I CB 1.468 39.459 38.000 -0.014 0.000 1.366 147 I HN 0.505 nan 8.210 nan 0.000 0.466 148 Q N 3.964 123.763 119.800 -0.001 0.000 2.282 148 Q HA 0.357 4.697 4.340 0.000 0.000 0.260 148 Q C -0.488 175.512 176.000 -0.000 0.000 0.964 148 Q CA -0.917 54.890 55.803 0.007 0.000 0.880 148 Q CB 2.316 31.063 28.738 0.015 0.000 1.286 148 Q HN 0.448 nan 8.270 nan 0.000 0.445 149 N N 0.334 119.040 118.700 0.009 0.000 2.415 149 N HA 0.134 4.874 4.740 0.000 0.000 0.248 149 N C 0.162 175.699 175.510 0.044 0.000 1.271 149 N CA 0.292 53.339 53.050 -0.004 0.000 0.913 149 N CB 0.641 39.162 38.487 0.056 0.000 1.129 149 N HN 0.681 nan 8.380 nan 0.000 0.444 150 G N 0.371 109.196 108.800 0.042 0.000 2.621 150 G HA2 0.180 4.140 3.960 0.000 0.000 0.271 150 G HA3 0.180 4.140 3.960 0.000 0.000 0.271 150 G C -0.101 174.897 174.900 0.162 0.000 1.236 150 G CA -0.364 44.785 45.100 0.081 0.000 0.958 150 G HN 0.404 nan 8.290 nan 0.000 0.512 151 K N -1.033 119.439 120.400 0.120 0.000 2.098 151 K HA 0.365 4.685 4.320 0.000 0.000 0.257 151 K C -0.580 176.090 176.600 0.116 0.000 0.999 151 K CA -0.559 55.791 56.287 0.104 0.000 0.924 151 K CB 1.973 34.504 32.500 0.053 0.000 1.028 151 K HN 0.117 nan 8.250 nan 0.000 0.466 152 V N 3.967 123.905 119.914 0.040 0.000 2.408 152 V HA 0.207 4.327 4.120 0.000 0.000 0.267 152 V C 0.055 176.142 176.094 -0.012 0.000 1.047 152 V CA -0.285 62.005 62.300 -0.017 0.000 0.937 152 V CB 0.115 31.841 31.823 -0.161 0.000 0.999 152 V HN 0.525 nan 8.190 nan 0.000 0.472 153 I N 4.620 125.191 120.570 0.002 0.000 2.382 153 I HA 0.500 4.670 4.170 0.000 0.000 0.285 153 I C 0.734 176.842 176.117 -0.015 0.000 1.007 153 I CA -0.568 60.730 61.300 -0.003 0.000 1.142 153 I CB 1.561 39.566 38.000 0.009 0.000 1.289 153 I HN 0.633 nan 8.210 nan 0.000 0.453 154 A N 4.705 127.513 122.820 -0.020 0.000 2.545 154 A HA 0.446 4.766 4.320 0.000 0.000 0.253 154 A C 1.295 178.872 177.584 -0.012 0.000 1.074 154 A CA 0.975 53.000 52.037 -0.021 0.000 0.760 154 A CB -0.395 18.595 19.000 -0.018 0.000 1.005 154 A HN 1.238 nan 8.150 nan 0.000 0.506 155 G N 1.503 110.296 108.800 -0.012 0.000 2.238 155 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 155 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 155 G C 0.761 175.663 174.900 0.004 0.000 0.996 155 G CA 0.635 45.735 45.100 -0.001 0.000 0.632 155 G HN 0.613 nan 8.290 nan 0.000 0.503 156 M N 0.184 119.782 119.600 -0.003 0.000 3.049 156 M HA 0.254 4.734 4.480 0.000 0.000 0.234 156 M C 1.125 177.419 176.300 -0.011 0.000 1.632 156 M CA 0.563 55.864 55.300 0.001 0.000 1.259 156 M CB 0.229 32.833 32.600 0.005 0.000 1.199 156 M HN 0.095 nan 8.290 nan 0.000 0.580 157 S N 2.024 117.708 115.700 -0.026 0.000 2.579 157 S HA 0.101 4.571 4.470 0.000 0.000 0.275 157 S C 0.028 174.514 174.600 -0.190 0.000 1.345 157 S CA -0.259 57.910 58.200 -0.052 0.000 1.031 157 S CB 0.670 63.867 63.200 -0.005 0.000 0.892 157 S HN 0.144 nan 8.310 nan 0.000 0.529 158 K N 2.304 122.496 120.400 -0.346 0.000 2.315 158 K HA 0.453 4.773 4.320 0.000 0.000 0.291 158 K C -0.858 175.457 176.600 -0.475 0.000 1.074 158 K CA 0.086 55.922 56.287 -0.751 0.000 0.936 158 K CB -0.061 31.678 32.500 -1.269 0.000 1.049 158 K HN 0.577 nan 8.250 nan 0.000 0.471 159 I N 3.724 124.024 120.570 -0.449 0.000 2.785 159 I HA 0.147 4.317 4.170 0.000 0.000 0.293 159 I C -1.545 174.398 176.117 -0.291 0.000 1.446 159 I CA -0.887 60.235 61.300 -0.297 0.000 1.028 159 I CB 1.448 39.358 38.000 -0.149 0.000 1.349 159 I HN 0.549 nan 8.210 nan 0.000 0.438 160 Y N 5.815 126.128 120.300 0.021 0.000 2.736 160 Y HA 0.511 5.061 4.550 0.000 0.000 0.339 160 Y C 0.902 176.794 175.900 -0.012 0.000 1.301 160 Y CA -0.289 57.820 58.100 0.015 0.000 1.676 160 Y CB 0.442 38.906 38.460 0.008 0.000 1.725 160 Y HN 0.507 nan 8.280 nan 0.000 0.466 161 G N -0.391 108.446 108.800 0.061 0.000 2.613 161 G HA2 0.647 4.607 3.960 0.000 0.000 0.303 161 G HA3 0.647 4.607 3.960 0.000 0.000 0.303 161 G C 0.300 175.214 174.900 0.023 0.000 1.312 161 G CA -0.138 44.980 45.100 0.030 0.000 1.036 161 G HN 0.836 nan 8.290 nan 0.000 0.513 162 G N -1.219 107.587 108.800 0.010 0.000 2.484 162 G HA2 0.183 4.143 3.960 0.000 0.000 0.225 162 G HA3 0.183 4.143 3.960 0.000 0.000 0.225 162 G C 0.443 175.347 174.900 0.006 0.000 1.250 162 G CA 0.670 45.773 45.100 0.005 0.000 0.926 162 G HN 1.965 nan 8.290 nan 0.000 0.581 163 T N -0.388 114.167 114.554 0.003 0.000 2.918 163 T HA 0.680 5.030 4.350 0.000 0.000 0.302 163 T C 0.890 175.591 174.700 0.002 0.000 1.045 163 T CA 0.875 62.975 62.100 0.000 0.000 1.114 163 T CB 1.274 70.140 68.868 -0.002 0.000 0.965 163 T HN 2.295 nan 8.240 nan 0.000 0.540 164 A N 4.121 126.940 122.820 -0.001 0.000 2.531 164 A HA 0.394 4.714 4.320 0.000 0.000 0.236 164 A C -0.416 177.162 177.584 -0.009 0.000 1.062 164 A CA -1.065 50.969 52.037 -0.004 0.000 0.760 164 A CB -0.557 18.438 19.000 -0.008 0.000 0.995 164 A HN 0.873 nan 8.150 nan 0.000 0.501 165 P HA 0.324 nan 4.420 nan 0.000 0.249 165 P C 0.448 177.746 177.300 -0.002 0.000 1.544 165 P CA 0.757 63.843 63.100 -0.022 0.000 0.932 165 P CB -0.467 31.205 31.700 -0.047 0.000 1.524 166 G N 1.289 110.105 108.800 0.026 0.000 2.716 166 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 -0.912 174.061 174.900 0.121 0.000 1.337 166 G CA -0.471 44.678 45.100 0.080 0.000 0.829 166 G HN 0.801 nan 8.290 nan 0.000 0.599 167 N N -1.028 117.730 118.700 0.096 0.000 2.823 167 N HA 0.811 5.551 4.740 0.000 0.000 0.251 167 N C -0.659 174.808 175.510 -0.073 0.000 1.392 167 N CA -0.559 52.498 53.050 0.012 0.000 0.864 167 N CB 1.283 39.732 38.487 -0.063 0.000 1.481 167 N HN 1.636 nan 8.380 nan 0.000 0.508 168 Y N -1.936 118.266 120.300 -0.164 0.000 2.662 168 Y HA 0.788 5.338 4.550 0.000 0.000 0.335 168 Y C -1.038 174.747 175.900 -0.191 0.000 1.066 168 Y CA -1.005 56.944 58.100 -0.253 0.000 1.116 168 Y CB 1.467 39.642 38.460 -0.475 0.000 1.308 168 Y HN 0.652 nan 8.280 nan 0.000 0.502 169 K N 0.126 120.557 120.400 0.052 0.000 2.512 169 K HA 0.426 4.746 4.320 0.000 0.000 0.263 169 K C -2.198 174.422 176.600 0.034 0.000 0.966 169 K CA -0.986 55.298 56.287 -0.005 0.000 0.851 169 K CB 2.271 34.784 32.500 0.022 0.000 1.395 169 K HN 0.637 nan 8.250 nan 0.000 0.440 170 Y N 1.703 122.119 120.300 0.193 0.000 2.404 170 Y HA 0.402 4.952 4.550 0.000 0.000 0.344 170 Y C -0.115 175.823 175.900 0.064 0.000 0.970 170 Y CA -0.468 57.711 58.100 0.132 0.000 1.180 170 Y CB 0.437 38.961 38.460 0.106 0.000 1.138 170 Y HN 0.214 nan 8.280 nan 0.000 0.510 171 I N 4.205 124.869 120.570 0.156 0.000 2.439 171 I HA 0.250 4.420 4.170 0.000 0.000 0.283 171 I C -0.495 175.659 176.117 0.062 0.000 1.023 171 I CA -1.147 60.207 61.300 0.090 0.000 1.100 171 I CB 1.337 39.373 38.000 0.059 0.000 1.238 171 I HN 0.398 nan 8.210 nan 0.000 0.445 172 K N 4.919 125.349 120.400 0.050 0.000 2.438 172 K HA -0.036 4.284 4.320 0.000 0.000 0.270 172 K C 1.252 177.861 176.600 0.014 0.000 1.095 172 K CA 1.131 57.434 56.287 0.026 0.000 1.174 172 K CB -0.053 32.457 32.500 0.017 0.000 0.830 172 K HN 1.069 nan 8.250 nan 0.000 0.487 173 G N 2.074 110.876 108.800 0.003 0.000 2.212 173 G HA2 -0.379 3.581 3.960 0.000 0.000 0.266 173 G HA3 -0.379 3.581 3.960 0.000 0.000 0.266 173 G C 0.809 175.706 174.900 -0.006 0.000 0.978 173 G CA 1.205 46.302 45.100 -0.005 0.000 0.632 173 G HN 0.717 nan 8.290 nan 0.000 0.537 174 T N -4.018 110.536 114.554 0.000 0.000 3.010 174 T HA 0.400 4.750 4.350 0.000 0.000 0.253 174 T C 1.947 176.647 174.700 -0.000 0.000 0.939 174 T CA 1.614 63.715 62.100 0.001 0.000 0.910 174 T CB -0.051 68.822 68.868 0.008 0.000 1.226 174 T HN 1.573 nan 8.240 nan 0.000 0.508 175 S N 1.617 117.324 115.700 0.011 0.000 1.804 175 S HA -0.275 4.195 4.470 0.000 0.000 0.535 175 S C 0.389 175.011 174.600 0.038 0.000 0.917 175 S CA 2.195 60.412 58.200 0.028 0.000 3.364 175 S CB -1.448 61.747 63.200 -0.008 0.000 2.342 175 S HN 1.361 nan 8.310 nan 0.000 0.586 176 Y N 1.129 121.352 120.300 -0.129 0.000 2.433 176 Y HA 0.685 5.235 4.550 0.000 0.000 0.337 176 Y C -0.473 175.268 175.900 -0.265 0.000 1.026 176 Y CA -0.220 57.721 58.100 -0.265 0.000 1.037 176 Y CB 1.254 39.418 38.460 -0.492 0.000 1.245 176 Y HN 0.584 nan 8.280 nan 0.000 0.443 177 T N 0.716 115.258 114.554 -0.020 0.000 2.924 177 T HA 0.558 4.908 4.350 0.000 0.000 0.291 177 T C -1.424 173.232 174.700 -0.073 0.000 1.045 177 T CA -0.789 61.280 62.100 -0.052 0.000 1.015 177 T CB 1.351 70.217 68.868 -0.004 0.000 1.103 177 T HN 0.550 nan 8.240 nan 0.000 0.496 178 Y N 2.078 122.425 120.300 0.078 0.000 2.350 178 Y HA 0.270 4.820 4.550 0.000 0.000 0.340 178 Y C 1.479 177.372 175.900 -0.011 0.000 1.006 178 Y CA -1.018 57.105 58.100 0.038 0.000 1.166 178 Y CB 0.465 38.916 38.460 -0.015 0.000 1.168 178 Y HN 0.851 nan 8.280 nan 0.000 0.502 179 Y N 1.600 121.958 120.300 0.097 0.000 2.165 179 Y HA 0.151 4.701 4.550 0.000 0.000 0.286 179 Y C 1.022 176.958 175.900 0.060 0.000 1.155 179 Y CA 0.947 59.078 58.100 0.051 0.000 1.164 179 Y CB -0.347 38.126 38.460 0.021 0.000 0.978 179 Y HN 0.561 nan 8.280 nan 0.000 0.513 180 G N -0.664 107.479 108.800 -1.096 0.000 2.364 180 G HA2 0.377 4.337 3.960 0.000 0.000 0.286 180 G HA3 0.377 4.337 3.960 0.000 0.000 0.286 180 G C -1.830 172.574 174.900 -0.827 0.000 1.241 180 G CA -0.786 43.774 45.100 -0.900 0.000 0.887 180 G HN 0.141 nan 8.290 nan 0.000 0.484 181 E N 0.071 119.971 120.200 -0.501 0.000 2.256 181 E HA 0.514 4.864 4.350 0.000 0.000 0.267 181 E C -0.415 176.133 176.600 -0.087 0.000 0.892 181 E CA -0.670 55.587 56.400 -0.238 0.000 0.775 181 E CB 2.126 31.738 29.700 -0.146 0.000 1.207 181 E HN 0.652 nan 8.360 nan 0.000 0.420 182 S N 1.197 116.903 115.700 0.010 0.000 2.528 182 S HA 0.116 4.586 4.470 0.000 0.000 0.277 182 S C 0.267 174.885 174.600 0.030 0.000 1.297 182 S CA -0.416 57.828 58.200 0.073 0.000 1.052 182 S CB 0.615 63.865 63.200 0.084 0.000 0.917 182 S HN 0.659 nan 8.310 nan 0.000 0.492 183 D N 0.645 121.068 120.400 0.038 0.000 2.705 183 D HA -0.171 4.469 4.640 0.000 0.000 0.240 183 D C 0.104 176.407 176.300 0.005 0.000 1.137 183 D CA 0.589 54.602 54.000 0.021 0.000 0.677 183 D CB -1.379 39.432 40.800 0.018 0.000 1.049 183 D HN 0.649 nan 8.370 nan 0.000 0.427 184 I N 0.424 120.993 120.570 -0.002 0.000 2.567 184 I HA -0.143 4.027 4.170 0.000 0.000 0.257 184 I C 1.769 177.883 176.117 -0.004 0.000 1.184 184 I CA 1.538 62.827 61.300 -0.018 0.000 1.451 184 I CB -0.110 37.870 38.000 -0.033 0.000 1.089 184 I HN 0.236 nan 8.210 nan 0.000 0.441 185 D N 0.423 120.824 120.400 0.003 0.000 2.218 185 D HA -0.238 4.402 4.640 0.000 0.000 0.204 185 D C 2.337 178.639 176.300 0.004 0.000 0.976 185 D CA 1.122 55.123 54.000 0.002 0.000 0.853 185 D CB -0.176 40.623 40.800 -0.002 0.000 0.939 185 D HN 0.439 nan 8.370 nan 0.000 0.481 186 R N 0.487 120.993 120.500 0.009 0.000 2.211 186 R HA -0.145 4.195 4.340 0.000 0.000 0.240 186 R C 1.693 178.020 176.300 0.045 0.000 1.144 186 R CA 1.046 57.159 56.100 0.021 0.000 0.992 186 R CB -0.713 29.600 30.300 0.021 0.000 0.869 186 R HN 0.289 nan 8.270 nan 0.000 0.462 187 L N 1.617 122.863 121.223 0.038 0.000 2.478 187 L HA 0.013 4.353 4.340 0.000 0.000 0.223 187 L C 1.891 178.820 176.870 0.099 0.000 1.140 187 L CA 1.048 55.919 54.840 0.053 0.000 0.842 187 L CB -0.077 41.993 42.059 0.017 0.000 0.953 187 L HN 0.369 nan 8.230 nan 0.000 0.452 188 S N -1.622 114.127 115.700 0.083 0.000 2.539 188 S HA 0.224 4.694 4.470 0.000 0.000 0.221 188 S C 0.738 175.333 174.600 -0.008 0.000 0.987 188 S CA -0.625 57.629 58.200 0.090 0.000 0.929 188 S CB 0.306 63.520 63.200 0.023 0.000 0.832 188 S HN 0.244 nan 8.310 nan 0.000 0.492 189 R N 0.243 120.748 120.500 0.008 0.000 2.778 189 R HA 0.396 4.736 4.340 0.000 0.000 0.277 189 R C -1.680 174.599 176.300 -0.035 0.000 0.977 189 R CA -0.659 55.351 56.100 -0.149 0.000 0.950 189 R CB 1.017 31.271 30.300 -0.077 0.000 1.165 189 R HN 0.385 nan 8.270 nan 0.000 0.474 190 W N 3.277 124.272 121.300 -0.508 0.000 2.349 190 W HA 0.182 4.842 4.660 0.000 0.000 0.309 190 W C -0.833 175.622 176.519 -0.106 0.000 1.083 190 W CA -1.327 55.871 57.345 -0.244 0.000 1.224 190 W CB 0.757 29.907 29.460 -0.516 0.000 1.256 190 W HN 0.460 nan 8.180 nan 0.000 0.461 191 D N 6.086 126.657 120.400 0.285 0.000 2.441 191 D HA 0.221 4.861 4.640 0.000 0.000 0.221 191 D C -0.378 175.907 176.300 -0.024 0.000 1.156 191 D CA -0.120 53.924 54.000 0.074 0.000 0.896 191 D CB 0.017 40.882 40.800 0.109 0.000 1.028 191 D HN 0.273 nan 8.370 nan 0.000 0.509 192 I N 4.584 124.982 120.570 -0.287 0.000 2.363 192 I HA 0.144 4.314 4.170 0.000 0.000 0.292 192 I C 1.421 177.463 176.117 -0.126 0.000 1.075 192 I CA -0.111 60.960 61.300 -0.381 0.000 1.333 192 I CB 0.939 38.557 38.000 -0.638 0.000 1.415 192 I HN 0.273 nan 8.210 nan 0.000 0.502 193 K N 4.848 125.234 120.400 -0.023 0.000 2.425 193 K HA 0.291 4.611 4.320 0.000 0.000 0.201 193 K C 0.144 176.760 176.600 0.027 0.000 1.128 193 K CA 0.087 56.382 56.287 0.013 0.000 1.000 193 K CB 1.079 33.609 32.500 0.049 0.000 0.961 193 K HN 0.517 nan 8.250 nan 0.000 0.555 194 E N 1.310 121.541 120.200 0.052 0.000 2.339 194 E HA 0.267 4.617 4.350 0.000 0.000 0.262 194 E C -0.749 175.883 176.600 0.053 0.000 0.934 194 E CA -0.552 55.888 56.400 0.067 0.000 0.802 194 E CB 1.671 31.442 29.700 0.118 0.000 1.275 194 E HN 0.011 nan 8.360 nan 0.000 0.427 195 E N 0.936 121.158 120.200 0.037 0.000 2.366 195 E HA 0.306 4.656 4.350 0.000 0.000 0.266 195 E C -0.147 176.477 176.600 0.040 0.000 1.051 195 E CA -0.066 56.336 56.400 0.002 0.000 0.884 195 E CB 0.746 30.416 29.700 -0.050 0.000 1.006 195 E HN 0.325 nan 8.360 nan 0.000 0.417 196 I N -1.657 118.938 120.570 0.042 0.000 3.042 196 I HA 0.343 4.513 4.170 0.000 0.000 0.310 196 I C -0.399 175.720 176.117 0.003 0.000 1.117 196 I CA -0.750 60.633 61.300 0.138 0.000 1.003 196 I CB 1.219 39.447 38.000 0.380 0.000 1.228 196 I HN 0.392 nan 8.210 nan 0.000 0.443 197 F N 1.522 121.563 119.950 0.152 0.000 2.274 197 F HA 0.257 4.784 4.527 0.000 0.000 0.288 197 F C 1.200 177.045 175.800 0.075 0.000 1.069 197 F CA 1.254 59.298 58.000 0.072 0.000 1.343 197 F CB 0.205 39.198 39.000 -0.011 0.000 1.089 197 F HN 0.839 nan 8.300 nan 0.000 0.517 198 S N -1.346 114.548 115.700 0.323 0.000 2.663 198 S HA 0.542 5.012 4.470 0.000 0.000 0.264 198 S C -1.252 173.545 174.600 0.329 0.000 1.112 198 S CA -1.145 57.176 58.200 0.200 0.000 0.823 198 S CB 1.409 64.627 63.200 0.031 0.000 1.111 198 S HN 0.152 nan 8.310 nan 0.000 0.476 199 F N -1.167 118.901 119.950 0.197 0.000 2.664 199 F HA 0.905 5.432 4.527 0.000 0.000 0.317 199 F C -0.845 174.935 175.800 -0.034 0.000 1.108 199 F CA -1.149 56.931 58.000 0.134 0.000 0.957 199 F CB 1.833 40.985 39.000 0.253 0.000 1.365 199 F HN 0.833 nan 8.300 nan 0.000 0.475 200 M N 1.835 121.447 119.600 0.020 0.000 2.446 200 M HA 0.763 5.243 4.480 0.000 0.000 0.294 200 M C -1.417 174.720 176.300 -0.271 0.000 1.158 200 M CA -0.232 54.991 55.300 -0.129 0.000 0.899 200 M CB 2.154 34.701 32.600 -0.089 0.000 1.687 200 M HN 1.160 nan 8.290 nan 0.000 0.455 201 G N 4.200 112.839 108.800 -0.268 0.000 2.704 201 G HA2 0.646 4.606 3.960 0.000 0.000 0.293 201 G HA3 0.646 4.606 3.960 0.000 0.000 0.293 201 G C -1.779 173.109 174.900 -0.020 0.000 1.421 201 G CA -0.577 44.373 45.100 -0.251 0.000 0.870 201 G HN 0.653 nan 8.290 nan 0.000 0.492 202 I N 1.747 122.338 120.570 0.035 0.000 2.382 202 I HA 0.324 4.494 4.170 0.000 0.000 0.285 202 I C -0.510 175.574 176.117 -0.055 0.000 1.007 202 I CA -0.386 60.872 61.300 -0.069 0.000 1.142 202 I CB 1.400 39.249 38.000 -0.252 0.000 1.289 202 I HN 0.160 nan 8.210 nan 0.000 0.453 203 L N 6.787 127.987 121.223 -0.039 0.000 2.295 203 L HA 0.408 4.748 4.340 0.000 0.000 0.285 203 L C -1.107 175.694 176.870 -0.115 0.000 1.035 203 L CA -0.802 54.070 54.840 0.053 0.000 0.806 203 L CB 0.925 43.094 42.059 0.184 0.000 1.214 203 L HN 0.396 nan 8.230 nan 0.000 0.426 204 Y N 3.201 123.604 120.300 0.172 0.000 2.593 204 Y HA 0.336 4.886 4.550 0.000 0.000 0.331 204 Y C -2.120 173.850 175.900 0.117 0.000 0.986 204 Y CA -2.634 55.553 58.100 0.146 0.000 1.262 204 Y CB 0.665 39.188 38.460 0.105 0.000 1.098 204 Y HN 0.400 nan 8.280 nan 0.000 0.506 205 P HA 0.050 nan 4.420 nan 0.000 0.269 205 P C 0.424 177.805 177.300 0.136 0.000 1.215 205 P CA -0.179 63.011 63.100 0.150 0.000 0.780 205 P CB 1.566 33.336 31.700 0.115 0.000 0.898 206 K N 1.891 122.351 120.400 0.099 0.000 2.167 206 K HA 0.186 4.506 4.320 0.000 0.000 0.214 206 K C 0.326 176.961 176.600 0.060 0.000 1.024 206 K CA 0.255 56.588 56.287 0.076 0.000 0.951 206 K CB -0.108 32.429 32.500 0.061 0.000 0.907 206 K HN 0.283 nan 8.250 nan 0.000 0.459 207 L N 3.365 124.618 121.223 0.049 0.000 2.312 207 L HA 0.365 4.705 4.340 0.000 0.000 0.281 207 L C -2.267 174.626 176.870 0.038 0.000 1.070 207 L CA -2.372 52.491 54.840 0.038 0.000 0.805 207 L CB 1.101 43.177 42.059 0.029 0.000 1.174 207 L HN 0.219 nan 8.230 nan 0.000 0.434 208 P HA 0.242 nan 4.420 nan 0.000 0.279 208 P C -0.695 176.618 177.300 0.023 0.000 1.252 208 P CA -0.547 62.571 63.100 0.030 0.000 0.811 208 P CB 0.636 32.352 31.700 0.027 0.000 1.035 209 K N -2.341 118.071 120.400 0.021 0.000 3.391 209 K HA -0.086 4.234 4.320 0.000 0.000 0.307 209 K C -0.537 176.071 176.600 0.014 0.000 1.304 209 K CA 0.876 57.172 56.287 0.015 0.000 0.904 209 K CB -2.533 29.974 32.500 0.012 0.000 1.293 209 K HN 0.548 nan 8.250 nan 0.000 0.470 210 T N 1.492 116.058 114.554 0.019 0.000 2.881 210 T HA 0.380 4.730 4.350 0.000 0.000 0.290 210 T C -2.662 172.052 174.700 0.023 0.000 1.000 210 T CA -1.427 60.683 62.100 0.017 0.000 0.978 210 T CB 2.326 71.205 68.868 0.018 0.000 0.997 210 T HN -0.147 nan 8.240 nan 0.000 0.443 211 P HA 0.448 nan 4.420 nan 0.000 0.269 211 P C -1.233 176.087 177.300 0.034 0.000 1.209 211 P CA -0.349 62.762 63.100 0.019 0.000 0.776 211 P CB 0.498 32.187 31.700 -0.019 0.000 0.876 212 A N 1.351 124.217 122.820 0.076 0.000 2.454 212 A HA 0.899 5.219 4.320 0.000 0.000 0.302 212 A C 0.002 177.676 177.584 0.151 0.000 1.079 212 A CA -0.015 52.083 52.037 0.102 0.000 0.731 212 A CB 1.854 20.929 19.000 0.125 0.000 1.299 212 A HN 0.769 nan 8.150 nan 0.000 0.413 213 G N -1.084 107.788 108.800 0.121 0.000 2.455 213 G HA2 0.608 4.568 3.960 0.000 0.000 0.223 213 G HA3 0.608 4.568 3.960 0.000 0.000 0.223 213 G C -0.919 174.022 174.900 0.068 0.000 1.226 213 G CA 0.634 45.818 45.100 0.138 0.000 0.948 213 G HN 2.234 nan 8.290 nan 0.000 0.478 214 V N -1.718 118.209 119.914 0.022 0.000 3.007 214 V HA 0.973 5.093 4.120 0.000 0.000 0.311 214 V C -0.552 175.446 176.094 -0.160 0.000 1.120 214 V CA -0.649 61.600 62.300 -0.085 0.000 0.980 214 V CB 1.642 33.437 31.823 -0.045 0.000 1.033 214 V HN 1.468 nan 8.190 nan 0.000 0.429 215 R N 1.943 122.262 120.500 -0.302 0.000 2.807 215 R HA 0.795 5.135 4.340 0.000 0.000 0.276 215 R C -2.027 173.965 176.300 -0.513 0.000 0.979 215 R CA -0.633 55.304 56.100 -0.271 0.000 0.928 215 R CB 2.170 32.367 30.300 -0.172 0.000 1.191 215 R HN 0.582 nan 8.270 nan 0.000 0.471 216 F N 1.949 121.718 119.950 -0.300 0.000 2.482 216 F HA 0.491 5.018 4.527 0.000 0.000 0.331 216 F C -0.374 175.183 175.800 -0.406 0.000 1.115 216 F CA -0.871 56.893 58.000 -0.393 0.000 0.955 216 F CB 2.013 40.657 39.000 -0.594 0.000 1.136 216 F HN 0.169 nan 8.300 nan 0.000 0.452 217 L N 2.970 124.222 121.223 0.047 0.000 2.346 217 L HA 0.484 4.824 4.340 0.000 0.000 0.274 217 L C -0.543 176.546 176.870 0.364 0.000 1.007 217 L CA -1.222 53.722 54.840 0.174 0.000 0.818 217 L CB 1.600 43.684 42.059 0.042 0.000 1.284 217 L HN 0.546 nan 8.230 nan 0.000 0.424 218 D N -0.048 120.563 120.400 0.352 0.000 2.414 218 D HA -0.016 4.624 4.640 0.000 0.000 0.251 218 D C 0.615 176.945 176.300 0.050 0.000 1.252 218 D CA -0.389 53.683 54.000 0.119 0.000 0.999 218 D CB 0.448 41.243 40.800 -0.008 0.000 1.093 218 D HN 0.663 nan 8.370 nan 0.000 0.515 219 D N -0.657 119.740 120.400 -0.005 0.000 2.221 219 D HA -0.204 4.436 4.640 0.000 0.000 0.204 219 D C 1.658 177.959 176.300 0.002 0.000 0.982 219 D CA 1.183 55.178 54.000 -0.007 0.000 0.857 219 D CB -0.767 40.020 40.800 -0.022 0.000 0.934 219 D HN 0.671 nan 8.370 nan 0.000 0.475 220 I N -4.474 116.101 120.570 0.008 0.000 3.861 220 I HA 0.467 4.637 4.170 0.000 0.000 0.329 220 I C 1.312 177.441 176.117 0.019 0.000 1.321 220 I CA 0.164 61.470 61.300 0.011 0.000 1.126 220 I CB -0.220 37.784 38.000 0.007 0.000 1.018 220 I HN 0.075 nan 8.210 nan 0.000 0.407 221 G N 1.802 110.619 108.800 0.029 0.000 2.153 221 G HA2 -0.263 3.697 3.960 0.000 0.000 0.252 221 G HA3 -0.263 3.697 3.960 0.000 0.000 0.252 221 G C -0.348 174.576 174.900 0.040 0.000 0.994 221 G CA -0.077 45.040 45.100 0.029 0.000 0.698 221 G HN 0.537 nan 8.290 nan 0.000 0.521 222 N N 0.650 119.389 118.700 0.066 0.000 2.456 222 N HA 0.350 5.090 4.740 0.000 0.000 0.288 222 N C 0.034 175.619 175.510 0.125 0.000 1.059 222 N CA -0.355 52.740 53.050 0.075 0.000 0.946 222 N CB 1.420 39.949 38.487 0.070 0.000 1.150 222 N HN 0.569 nan 8.380 nan 0.000 0.479 223 E N 1.693 121.937 120.200 0.073 0.000 2.344 223 E HA -0.053 4.297 4.350 0.000 0.000 0.270 223 E C -0.172 176.489 176.600 0.102 0.000 1.021 223 E CA 0.004 56.428 56.400 0.039 0.000 0.887 223 E CB 0.390 30.078 29.700 -0.020 0.000 0.997 223 E HN 0.664 nan 8.360 nan 0.000 0.429 224 Y N 1.755 122.097 120.300 0.070 0.000 2.423 224 Y HA 0.419 4.969 4.550 0.000 0.000 0.257 224 Y C 0.268 176.223 175.900 0.091 0.000 1.087 224 Y CA -0.391 57.748 58.100 0.065 0.000 1.258 224 Y CB 0.869 39.358 38.460 0.048 0.000 1.237 224 Y HN 0.338 nan 8.280 nan 0.000 0.517 225 T N 0.427 114.783 114.554 -0.329 0.000 2.830 225 T HA 0.760 5.110 4.350 0.000 0.000 0.322 225 T C -2.063 172.613 174.700 -0.039 0.000 1.501 225 T CA 0.009 62.045 62.100 -0.108 0.000 1.036 225 T CB 1.353 70.214 68.868 -0.012 0.000 1.379 225 T HN 0.772 nan 8.240 nan 0.000 0.493 226 A N 2.308 125.144 122.820 0.026 0.000 2.594 226 A HA 0.737 5.057 4.320 0.000 0.000 0.296 226 A C -1.821 175.620 177.584 -0.238 0.000 1.056 226 A CA -0.624 51.398 52.037 -0.026 0.000 0.693 226 A CB 1.039 19.986 19.000 -0.088 0.000 1.278 226 A HN 0.760 nan 8.150 nan 0.000 0.408 227 I N 2.160 122.565 120.570 -0.274 0.000 2.428 227 I HA 0.459 4.629 4.170 0.000 0.000 0.279 227 I C -0.780 175.014 176.117 -0.538 0.000 1.040 227 I CA -0.568 60.390 61.300 -0.571 0.000 1.171 227 I CB 1.400 39.188 38.000 -0.352 0.000 1.312 227 I HN 0.334 nan 8.210 nan 0.000 0.470 228 V N 5.933 125.413 119.914 -0.723 0.000 2.680 228 V HA 0.556 4.676 4.120 0.000 0.000 0.309 228 V C -0.590 175.014 176.094 -0.817 0.000 1.052 228 V CA -0.720 61.252 62.300 -0.547 0.000 0.908 228 V CB 2.055 33.706 31.823 -0.288 0.000 1.001 228 V HN 0.316 nan 8.190 nan 0.000 0.431 229 F N 2.149 122.026 119.950 -0.121 0.000 2.563 229 F HA 0.757 5.284 4.527 0.000 0.000 0.316 229 F C -0.074 175.670 175.800 -0.093 0.000 1.076 229 F CA -0.972 56.951 58.000 -0.128 0.000 0.921 229 F CB 2.178 41.131 39.000 -0.078 0.000 1.209 229 F HN 0.290 nan 8.300 nan 0.000 0.462 230 K N 1.927 122.379 120.400 0.086 0.000 2.626 230 K HA 0.339 4.659 4.320 0.000 0.000 0.223 230 K C -0.784 175.839 176.600 0.038 0.000 0.992 230 K CA -0.409 55.901 56.287 0.039 0.000 1.024 230 K CB 0.504 32.998 32.500 -0.009 0.000 1.225 230 K HN 0.698 nan 8.250 nan 0.000 0.498 231 T N -0.268 114.310 114.554 0.040 0.000 2.913 231 T HA 0.239 4.589 4.350 0.000 0.000 0.287 231 T C 1.031 175.735 174.700 0.007 0.000 1.008 231 T CA -0.534 61.574 62.100 0.014 0.000 1.067 231 T CB 1.577 70.441 68.868 -0.008 0.000 0.996 231 T HN 0.457 nan 8.240 nan 0.000 0.513 232 E N 1.048 121.249 120.200 0.001 0.000 2.072 232 E HA -0.029 4.321 4.350 0.000 0.000 0.191 232 E C 0.622 177.222 176.600 -0.000 0.000 0.985 232 E CA 1.351 57.751 56.400 0.001 0.000 0.801 232 E CB 0.143 29.842 29.700 -0.001 0.000 0.750 232 E HN 0.750 nan 8.360 nan 0.000 0.452 233 Q N -0.408 119.388 119.800 -0.006 0.000 2.306 233 Q HA 0.395 4.735 4.340 0.000 0.000 0.265 233 Q C -0.980 175.017 176.000 -0.004 0.000 1.022 233 Q CA -0.941 54.859 55.803 -0.005 0.000 0.853 233 Q CB 2.679 31.409 28.738 -0.013 0.000 1.327 233 Q HN -0.073 nan 8.270 nan 0.000 0.449 234 V N 2.895 122.813 119.914 0.006 0.000 2.673 234 V HA -0.046 4.074 4.120 0.000 0.000 0.303 234 V C 0.092 176.191 176.094 0.008 0.000 1.046 234 V CA 0.215 62.524 62.300 0.016 0.000 1.126 234 V CB 0.536 32.377 31.823 0.029 0.000 0.934 234 V HN 0.628 nan 8.190 nan 0.000 0.487 235 Q N 2.628 122.432 119.800 0.007 0.000 2.274 235 Q HA 0.317 4.657 4.340 0.000 0.000 0.260 235 Q C 0.452 176.473 176.000 0.034 0.000 0.974 235 Q CA -0.701 55.093 55.803 -0.017 0.000 0.876 235 Q CB 1.702 30.402 28.738 -0.064 0.000 1.297 235 Q HN 0.659 nan 8.270 nan 0.000 0.446 236 D N 0.892 121.312 120.400 0.033 0.000 2.144 236 D HA -0.084 4.556 4.640 0.000 0.000 0.199 236 D C 0.363 176.841 176.300 0.296 0.000 0.984 236 D CA 1.731 55.828 54.000 0.160 0.000 0.834 236 D CB 0.146 41.057 40.800 0.184 0.000 0.955 236 D HN 0.560 nan 8.370 nan 0.000 0.465 237 Y N -2.466 117.869 120.300 0.057 0.000 2.677 237 Y HA 0.546 5.096 4.550 0.000 0.000 0.334 237 Y C -1.579 174.302 175.900 -0.031 0.000 1.196 237 Y CA -1.382 56.643 58.100 -0.125 0.000 1.059 237 Y CB 0.705 38.889 38.460 -0.461 0.000 1.315 237 Y HN -0.316 nan 8.280 nan 0.000 0.455 238 I N 3.138 123.759 120.570 0.085 0.000 2.433 238 I HA 0.455 4.625 4.170 0.000 0.000 0.292 238 I C -1.135 175.074 176.117 0.152 0.000 1.001 238 I CA -0.933 60.387 61.300 0.033 0.000 1.119 238 I CB 2.110 40.060 38.000 -0.083 0.000 1.289 238 I HN 0.682 nan 8.210 nan 0.000 0.438 239 L N 7.897 129.237 121.223 0.195 0.000 2.296 239 L HA 0.670 5.010 4.340 0.000 0.000 0.286 239 L C -0.645 176.283 176.870 0.096 0.000 1.023 239 L CA -0.502 54.447 54.840 0.181 0.000 0.812 239 L CB 1.055 43.288 42.059 0.290 0.000 1.223 239 L HN 0.569 nan 8.230 nan 0.000 0.421 240 I N 1.895 122.508 120.570 0.071 0.000 2.646 240 I HA 0.633 4.803 4.170 0.000 0.000 0.299 240 I C -1.194 174.846 176.117 -0.128 0.000 1.036 240 I CA -0.669 60.652 61.300 0.035 0.000 1.074 240 I CB 2.091 40.273 38.000 0.302 0.000 1.258 240 I HN 0.540 nan 8.210 nan 0.000 0.430 241 N N 2.933 121.447 118.700 -0.310 0.000 2.572 241 N HA 0.185 4.925 4.740 0.000 0.000 0.287 241 N C 0.089 175.382 175.510 -0.361 0.000 1.136 241 N CA -0.191 52.678 53.050 -0.302 0.000 0.900 241 N CB 2.019 40.383 38.487 -0.206 0.000 1.484 241 N HN 0.855 nan 8.380 nan 0.000 0.526 242 T N -1.195 113.123 114.554 -0.393 0.000 3.129 242 T HA 0.018 4.368 4.350 0.000 0.000 0.251 242 T C 0.475 175.092 174.700 -0.138 0.000 1.117 242 T CA -0.109 61.841 62.100 -0.249 0.000 1.034 242 T CB -0.132 68.480 68.868 -0.427 0.000 0.968 242 T HN 0.336 nan 8.240 nan 0.000 0.526 243 D N 2.679 122.989 120.400 -0.151 0.000 2.451 243 D HA -0.028 4.612 4.640 0.000 0.000 0.254 243 D C 1.732 177.979 176.300 -0.088 0.000 1.204 243 D CA 0.158 54.092 54.000 -0.111 0.000 0.896 243 D CB 1.376 42.097 40.800 -0.131 0.000 1.136 243 D HN 0.176 nan 8.370 nan 0.000 0.499 244 V N 2.423 122.300 119.914 -0.062 0.000 2.546 244 V HA -0.209 3.911 4.120 0.000 0.000 0.254 244 V C 1.313 177.371 176.094 -0.061 0.000 1.076 244 V CA 1.463 63.737 62.300 -0.044 0.000 1.087 244 V CB -0.424 31.383 31.823 -0.026 0.000 0.674 244 V HN 0.481 nan 8.190 nan 0.000 0.470 245 N N 0.230 118.874 118.700 -0.093 0.000 2.299 245 N HA 0.086 4.826 4.740 0.000 0.000 0.187 245 N C 0.266 175.733 175.510 -0.072 0.000 1.099 245 N CA 1.058 54.054 53.050 -0.090 0.000 0.867 245 N CB 0.563 38.971 38.487 -0.132 0.000 0.974 245 N HN 0.727 nan 8.380 nan 0.000 0.477 246 D N 0.628 120.978 120.400 -0.082 0.000 3.100 246 D HA 0.030 4.670 4.640 0.000 0.000 0.350 246 D C -0.960 175.280 176.300 -0.100 0.000 1.310 246 D CA -0.241 53.720 54.000 -0.065 0.000 0.741 246 D CB 0.164 40.941 40.800 -0.037 0.000 1.248 246 D HN -0.031 nan 8.370 nan 0.000 0.527 247 E N 0.489 120.625 120.200 -0.108 0.000 2.299 247 E HA 0.319 4.669 4.350 0.000 0.000 0.272 247 E C -0.772 175.689 176.600 -0.232 0.000 1.043 247 E CA 0.257 56.556 56.400 -0.168 0.000 0.895 247 E CB 0.599 30.265 29.700 -0.057 0.000 1.011 247 E HN 0.129 nan 8.360 nan 0.000 0.432 248 T N 4.483 118.774 114.554 -0.438 0.000 2.916 248 T HA 0.358 4.708 4.350 0.000 0.000 0.298 248 T C -1.432 172.886 174.700 -0.637 0.000 1.031 248 T CA -0.572 61.319 62.100 -0.349 0.000 0.993 248 T CB 0.547 69.320 68.868 -0.160 0.000 1.045 248 T HN 0.307 nan 8.240 nan 0.000 0.454 249 Y N 2.579 122.962 120.300 0.139 0.000 2.609 249 Y HA 0.411 4.961 4.550 0.000 0.000 0.350 249 Y C 0.096 175.966 175.900 -0.050 0.000 1.050 249 Y CA -1.062 57.117 58.100 0.131 0.000 1.290 249 Y CB 1.000 39.702 38.460 0.403 0.000 1.094 249 Y HN 0.570 nan 8.280 nan 0.000 0.583 250 Q N 0.648 120.430 119.800 -0.030 0.000 2.347 250 Q HA 0.826 5.166 4.340 0.000 0.000 0.271 250 Q C -0.539 175.330 176.000 -0.218 0.000 1.064 250 Q CA -1.311 54.402 55.803 -0.149 0.000 0.800 250 Q CB 2.534 31.166 28.738 -0.177 0.000 1.304 250 Q HN 0.644 nan 8.270 nan 0.000 0.438 251 G N 1.851 110.459 108.800 -0.320 0.000 2.377 251 G HA2 0.478 4.438 3.960 0.000 0.000 0.299 251 G HA3 0.478 4.438 3.960 0.000 0.000 0.299 251 G C -1.633 173.018 174.900 -0.416 0.000 1.150 251 G CA -0.623 44.302 45.100 -0.291 0.000 0.847 251 G HN 0.598 nan 8.290 nan 0.000 0.501 252 W N 0.860 121.881 121.300 -0.466 0.000 2.532 252 W HA 0.547 5.207 4.660 0.000 0.000 0.321 252 W C 0.274 176.553 176.519 -0.399 0.000 1.037 252 W CA -0.751 56.273 57.345 -0.535 0.000 1.220 252 W CB 2.155 31.007 29.460 -1.013 0.000 1.361 252 W HN 0.296 nan 8.180 nan 0.000 0.468 253 K N 3.464 123.845 120.400 -0.031 0.000 2.572 253 K HA 0.520 4.840 4.320 0.000 0.000 0.244 253 K C 0.643 177.274 176.600 0.052 0.000 0.965 253 K CA 0.377 56.661 56.287 -0.004 0.000 0.943 253 K CB 0.570 33.050 32.500 -0.033 0.000 1.154 253 K HN 0.701 nan 8.250 nan 0.000 0.447 254 G N 1.855 110.710 108.800 0.092 0.000 2.559 254 G HA2 -0.386 3.574 3.960 0.000 0.000 0.282 254 G HA3 -0.386 3.574 3.960 0.000 0.000 0.282 254 G C 0.516 175.530 174.900 0.189 0.000 1.177 254 G CA 0.540 45.709 45.100 0.115 0.000 0.960 254 G HN 0.643 nan 8.290 nan 0.000 0.540 255 T N -1.710 112.958 114.554 0.189 0.000 3.129 255 T HA 0.530 4.880 4.350 0.000 0.000 0.267 255 T C 0.519 175.409 174.700 0.316 0.000 1.018 255 T CA 1.165 63.442 62.100 0.295 0.000 0.903 255 T CB 0.370 69.347 68.868 0.182 0.000 1.067 255 T HN 0.799 nan 8.240 nan 0.000 0.549 256 T N 2.802 117.440 114.554 0.140 0.000 2.767 256 T HA 0.718 5.068 4.350 0.000 0.000 0.284 256 T C -0.048 174.406 174.700 -0.410 0.000 0.973 256 T CA -0.574 61.470 62.100 -0.093 0.000 0.996 256 T CB 1.323 70.145 68.868 -0.076 0.000 0.927 256 T HN 0.492 nan 8.240 nan 0.000 0.456 257 A N 3.898 126.250 122.820 -0.779 0.000 2.312 257 A HA 0.817 5.137 4.320 0.000 0.000 0.326 257 A C -0.674 176.551 177.584 -0.599 0.000 1.172 257 A CA -0.722 50.602 52.037 -1.189 0.000 0.821 257 A CB 0.678 18.676 19.000 -1.669 0.000 1.166 257 A HN 0.846 nan 8.150 nan 0.000 0.493 258 L N 2.066 122.985 121.223 -0.507 0.000 2.386 258 L HA 0.348 4.688 4.340 0.000 0.000 0.271 258 L C -0.614 176.124 176.870 -0.219 0.000 0.993 258 L CA -0.929 53.742 54.840 -0.282 0.000 0.819 258 L CB 2.047 43.974 42.059 -0.220 0.000 1.294 258 L HN 0.869 nan 8.230 nan 0.000 0.414 259 N N 4.003 122.637 118.700 -0.110 0.000 2.431 259 N HA 0.122 4.862 4.740 0.000 0.000 0.265 259 N C 0.414 175.951 175.510 0.045 0.000 1.184 259 N CA 0.163 53.209 53.050 -0.006 0.000 0.943 259 N CB 0.703 39.221 38.487 0.052 0.000 1.080 259 N HN 0.620 nan 8.380 nan 0.000 0.477 260 L N 3.304 124.556 121.223 0.048 0.000 2.592 260 L HA 0.084 4.424 4.340 0.000 0.000 0.227 260 L C 1.466 178.497 176.870 0.269 0.000 1.127 260 L CA -0.110 54.751 54.840 0.033 0.000 0.884 260 L CB -0.353 41.503 42.059 -0.338 0.000 1.065 260 L HN 0.512 nan 8.230 nan 0.000 0.457 261 F N 3.097 123.201 119.950 0.256 0.000 2.091 261 F HA -0.154 4.373 4.527 0.000 0.000 0.299 261 F C -0.594 175.396 175.800 0.317 0.000 1.103 261 F CA 1.740 59.932 58.000 0.321 0.000 1.228 261 F CB -1.146 38.064 39.000 0.349 0.000 0.984 261 F HN 0.078 nan 8.300 nan 0.000 0.477 262 P HA -0.127 nan 4.420 nan 0.000 0.226 262 P C 1.180 178.555 177.300 0.125 0.000 1.146 262 P CA 1.143 64.435 63.100 0.320 0.000 0.773 262 P CB 0.028 31.881 31.700 0.254 0.000 0.772 263 V N -1.857 118.057 119.914 0.000 0.000 3.427 263 V HA 0.216 4.336 4.120 0.000 0.000 0.305 263 V C 0.751 176.713 176.094 -0.221 0.000 1.412 263 V CA -0.155 62.108 62.300 -0.062 0.000 1.086 263 V CB -0.405 31.443 31.823 0.041 0.000 0.964 263 V HN 0.112 nan 8.190 nan 0.000 0.439 264 M N 0.532 119.785 119.600 -0.579 0.000 2.255 264 M HA 0.258 4.738 4.480 0.000 0.000 0.336 264 M C -0.006 175.590 176.300 -1.174 0.000 1.135 264 M CA -0.068 54.677 55.300 -0.925 0.000 1.145 264 M CB 0.811 32.777 32.600 -1.057 0.000 1.473 264 M HN 0.047 nan 8.290 nan 0.000 0.462 265 D N 3.672 123.607 120.400 -0.775 0.000 2.470 265 D HA 0.072 4.712 4.640 0.000 0.000 0.226 265 D C 0.401 176.459 176.300 -0.402 0.000 1.196 265 D CA 0.090 53.784 54.000 -0.509 0.000 0.979 265 D CB -0.186 40.428 40.800 -0.310 0.000 1.059 265 D HN 0.453 nan 8.370 nan 0.000 0.515 266 F N 1.419 121.279 119.950 -0.150 0.000 2.120 266 F HA -0.144 4.383 4.527 0.000 0.000 0.300 266 F C 2.362 178.143 175.800 -0.031 0.000 1.095 266 F CA 0.987 58.929 58.000 -0.096 0.000 1.249 266 F CB -0.503 38.425 39.000 -0.119 0.000 0.995 266 F HN 0.398 nan 8.300 nan 0.000 0.480 267 E N 0.351 120.618 120.200 0.113 0.000 2.110 267 E HA -0.198 4.152 4.350 0.000 0.000 0.193 267 E C 2.338 178.968 176.600 0.049 0.000 0.988 267 E CA 1.048 57.489 56.400 0.069 0.000 0.804 267 E CB -0.027 29.696 29.700 0.039 0.000 0.745 267 E HN 0.356 nan 8.360 nan 0.000 0.458 268 R N -0.772 119.735 120.500 0.012 0.000 2.153 268 R HA -0.062 4.278 4.340 0.000 0.000 0.218 268 R C 0.483 176.828 176.300 0.076 0.000 1.072 268 R CA 0.241 56.343 56.100 0.003 0.000 0.990 268 R CB 0.033 30.290 30.300 -0.072 0.000 0.889 268 R HN 0.163 nan 8.270 nan 0.000 0.452 269 Y N 2.167 122.426 120.300 -0.068 0.000 2.570 269 Y HA 0.029 4.579 4.550 0.000 0.000 0.336 269 Y C 1.181 177.092 175.900 0.017 0.000 1.284 269 Y CA -0.913 57.165 58.100 -0.037 0.000 1.761 269 Y CB -0.237 38.179 38.460 -0.074 0.000 1.724 269 Y HN -0.113 nan 8.280 nan 0.000 0.455 270 R N 1.266 121.891 120.500 0.208 0.000 2.073 270 R HA -0.000 4.340 4.340 0.000 0.000 0.229 270 R C 0.186 176.522 176.300 0.060 0.000 1.120 270 R CA 1.527 57.691 56.100 0.108 0.000 0.967 270 R CB -0.053 30.316 30.300 0.116 0.000 0.862 270 R HN 0.471 nan 8.270 nan 0.000 0.436 271 T N -1.772 112.854 114.554 0.119 0.000 2.792 271 T HA 0.435 4.785 4.350 0.000 0.000 0.303 271 T C -0.341 174.451 174.700 0.154 0.000 1.310 271 T CA -0.783 61.360 62.100 0.072 0.000 1.007 271 T CB 1.485 70.423 68.868 0.117 0.000 1.335 271 T HN 0.211 nan 8.240 nan 0.000 0.504 272 R N 0.681 121.241 120.500 0.099 0.000 2.335 272 R HA 0.295 4.635 4.340 0.000 0.000 0.210 272 R C 0.156 176.527 176.300 0.118 0.000 0.892 272 R CA -0.150 56.051 56.100 0.169 0.000 1.048 272 R CB 0.283 30.646 30.300 0.105 0.000 1.067 272 R HN 0.432 nan 8.270 nan 0.000 0.524 273 I N 2.995 123.621 120.570 0.094 0.000 2.406 273 I HA 0.048 4.218 4.170 0.000 0.000 0.293 273 I C 0.085 176.253 176.117 0.085 0.000 1.101 273 I CA -0.504 60.837 61.300 0.068 0.000 1.334 273 I CB -0.154 37.865 38.000 0.032 0.000 1.421 273 I HN -0.071 nan 8.210 nan 0.000 0.513 274 I N 6.455 127.051 120.570 0.043 0.000 2.379 274 I HA 0.196 4.366 4.170 0.000 0.000 0.290 274 I C 0.932 177.037 176.117 -0.021 0.000 1.063 274 I CA -0.296 61.004 61.300 0.001 0.000 1.351 274 I CB -0.038 37.900 38.000 -0.103 0.000 1.410 274 I HN 0.431 nan 8.210 nan 0.000 0.505 275 E N 5.561 125.733 120.200 -0.047 0.000 2.280 275 E HA 0.344 4.694 4.350 0.000 0.000 0.261 275 E C -0.083 176.458 176.600 -0.098 0.000 1.088 275 E CA -0.882 55.407 56.400 -0.185 0.000 0.915 275 E CB 1.155 30.548 29.700 -0.512 0.000 1.141 275 E HN 0.302 nan 8.360 nan 0.000 0.433 276 K N 0.253 120.589 120.400 -0.107 0.000 2.436 276 K HA 0.357 4.677 4.320 0.000 0.000 0.275 276 K C 0.502 177.071 176.600 -0.052 0.000 0.999 276 K CA 0.600 56.839 56.287 -0.080 0.000 0.980 276 K CB 0.450 32.913 32.500 -0.062 0.000 0.919 276 K HN 0.715 nan 8.250 nan 0.000 0.484 277 G N 1.118 109.889 108.800 -0.047 0.000 2.384 277 G HA2 -0.043 3.917 3.960 0.000 0.000 0.113 277 G HA3 -0.043 3.917 3.960 0.000 0.000 0.113 277 G C -1.825 173.041 174.900 -0.056 0.000 1.224 277 G CA -0.551 44.542 45.100 -0.011 0.000 1.126 277 G HN 0.612 nan 8.290 nan 0.000 0.461 278 Q N -0.987 118.787 119.800 -0.042 0.000 2.435 278 Q HA 0.715 5.055 4.340 0.000 0.000 0.282 278 Q C -1.053 174.817 176.000 -0.217 0.000 1.020 278 Q CA -0.980 54.743 55.803 -0.134 0.000 0.820 278 Q CB 2.273 30.953 28.738 -0.097 0.000 1.436 278 Q HN 0.768 nan 8.270 nan 0.000 0.395 279 M N 1.715 121.095 119.600 -0.366 0.000 2.238 279 M HA 0.407 4.887 4.480 0.000 0.000 0.350 279 M C -1.254 174.739 176.300 -0.512 0.000 1.138 279 M CA -0.159 54.750 55.300 -0.652 0.000 1.040 279 M CB 1.578 33.628 32.600 -0.917 0.000 1.639 279 M HN 0.770 nan 8.290 nan 0.000 0.451 280 E N 3.921 123.846 120.200 -0.459 0.000 2.221 280 E HA 0.523 4.873 4.350 0.000 0.000 0.268 280 E C -1.249 175.165 176.600 -0.310 0.000 0.933 280 E CA -0.825 55.384 56.400 -0.319 0.000 0.809 280 E CB 2.371 31.948 29.700 -0.205 0.000 1.190 280 E HN 0.672 nan 8.360 nan 0.000 0.406 281 L N 2.258 123.351 121.223 -0.216 0.000 2.399 281 L HA 0.434 4.774 4.340 0.000 0.000 0.266 281 L C -0.094 176.729 176.870 -0.080 0.000 1.114 281 L CA -0.450 54.312 54.840 -0.130 0.000 0.804 281 L CB 0.456 42.478 42.059 -0.061 0.000 1.146 281 L HN 0.387 nan 8.230 nan 0.000 0.451 282 I N 2.746 123.293 120.570 -0.039 0.000 2.420 282 I HA 0.183 4.353 4.170 0.000 0.000 0.282 282 I C 0.044 176.170 176.117 0.016 0.000 1.019 282 I CA -0.376 60.910 61.300 -0.023 0.000 1.130 282 I CB 1.163 39.140 38.000 -0.039 0.000 1.262 282 I HN 0.723 nan 8.210 nan 0.000 0.454 283 N N 5.560 124.271 118.700 0.018 0.000 2.725 283 N HA -0.189 4.551 4.740 0.000 0.000 0.251 283 N C -1.737 173.812 175.510 0.065 0.000 1.031 283 N CA 0.950 54.022 53.050 0.037 0.000 0.720 283 N CB -0.778 37.730 38.487 0.035 0.000 0.930 283 N HN 0.541 nan 8.380 nan 0.000 0.543 284 L N -0.275 120.990 121.223 0.070 0.000 2.362 284 L HA 0.432 4.772 4.340 0.000 0.000 0.271 284 L C 1.551 178.483 176.870 0.102 0.000 1.002 284 L CA -0.263 54.644 54.840 0.111 0.000 0.818 284 L CB 1.764 43.903 42.059 0.134 0.000 1.298 284 L HN 0.220 nan 8.230 nan 0.000 0.420 285 S N 0.566 116.343 115.700 0.128 0.000 2.425 285 S HA 0.098 4.568 4.470 0.000 0.000 0.225 285 S C 0.431 175.089 174.600 0.098 0.000 1.024 285 S CA 0.288 58.542 58.200 0.090 0.000 0.951 285 S CB 0.308 63.550 63.200 0.070 0.000 0.796 285 S HN 0.666 nan 8.310 nan 0.000 0.498 286 K N -0.348 120.156 120.400 0.174 0.000 2.575 286 K HA 0.640 4.960 4.320 0.000 0.000 0.279 286 K C -2.303 174.500 176.600 0.339 0.000 0.969 286 K CA -0.429 55.979 56.287 0.201 0.000 0.868 286 K CB 1.951 34.514 32.500 0.105 0.000 1.457 286 K HN 0.225 nan 8.250 nan 0.000 0.426 287 A N 2.341 125.355 122.820 0.324 0.000 2.488 287 A HA 0.509 4.829 4.320 0.000 0.000 0.298 287 A C -1.677 176.098 177.584 0.319 0.000 1.044 287 A CA -0.694 51.579 52.037 0.393 0.000 0.693 287 A CB 1.638 20.907 19.000 0.449 0.000 1.272 287 A HN 0.562 nan 8.150 nan 0.000 0.402 288 E N 1.881 122.275 120.200 0.323 0.000 2.185 288 E HA 0.454 4.804 4.350 0.000 0.000 0.261 288 E C -1.574 175.222 176.600 0.327 0.000 0.879 288 E CA 0.028 56.531 56.400 0.173 0.000 0.756 288 E CB 1.747 31.503 29.700 0.093 0.000 1.152 288 E HN 0.571 nan 8.360 nan 0.000 0.416 289 F N 1.387 121.280 119.950 -0.094 0.000 2.470 289 F HA 0.383 4.910 4.527 0.000 0.000 0.329 289 F C 0.773 176.528 175.800 -0.076 0.000 1.072 289 F CA -0.867 57.114 58.000 -0.031 0.000 0.989 289 F CB 1.933 40.906 39.000 -0.045 0.000 1.193 289 F HN 0.038 nan 8.300 nan 0.000 0.481 290 K N 4.341 124.787 120.400 0.078 0.000 2.575 290 K HA 0.465 4.785 4.320 0.000 0.000 0.236 290 K C -1.479 175.239 176.600 0.198 0.000 0.976 290 K CA -0.388 55.934 56.287 0.058 0.000 0.985 290 K CB 0.795 33.238 32.500 -0.094 0.000 1.198 290 K HN 0.541 nan 8.250 nan 0.000 0.464 291 I N 3.088 123.821 120.570 0.272 0.000 2.365 291 I HA 0.191 4.361 4.170 0.000 0.000 0.291 291 I C 0.321 176.706 176.117 0.447 0.000 1.004 291 I CA -0.380 61.145 61.300 0.375 0.000 1.311 291 I CB 1.293 39.466 38.000 0.287 0.000 1.401 291 I HN 0.286 nan 8.210 nan 0.000 0.491 292 K N 7.162 127.807 120.400 0.409 0.000 2.244 292 K HA 0.333 4.653 4.320 0.000 0.000 0.263 292 K C -0.289 176.531 176.600 0.367 0.000 1.103 292 K CA -0.560 55.882 56.287 0.259 0.000 0.966 292 K CB 0.314 32.857 32.500 0.072 0.000 1.429 292 K HN 0.535 nan 8.250 nan 0.000 0.434 293 R N 2.331 123.045 120.500 0.356 0.000 2.694 293 R HA 0.068 4.408 4.340 0.000 0.000 0.268 293 R C -0.019 176.494 176.300 0.355 0.000 1.061 293 R CA 0.253 56.550 56.100 0.329 0.000 1.133 293 R CB 0.675 31.146 30.300 0.284 0.000 1.020 293 R HN 0.376 nan 8.270 nan 0.000 0.475 294 K N 0.613 121.109 120.400 0.159 0.000 2.316 294 K HA 0.587 4.907 4.320 0.000 0.000 0.251 294 K C -1.730 174.910 176.600 0.067 0.000 0.934 294 K CA -0.612 55.654 56.287 -0.035 0.000 0.802 294 K CB 1.967 34.063 32.500 -0.673 0.000 1.171 294 K HN 0.689 nan 8.250 nan 0.000 0.426 295 A N 3.644 126.574 122.820 0.184 0.000 2.476 295 A HA 0.257 4.577 4.320 0.000 0.000 0.280 295 A C -0.557 177.209 177.584 0.304 0.000 1.081 295 A CA -0.701 51.456 52.037 0.200 0.000 0.753 295 A CB 0.980 20.085 19.000 0.176 0.000 1.248 295 A HN 0.887 nan 8.150 nan 0.000 0.424 296 D N 0.679 121.219 120.400 0.233 0.000 2.178 296 D HA 0.024 4.665 4.640 0.000 0.000 0.202 296 D C -0.121 176.426 176.300 0.412 0.000 0.974 296 D CA 1.916 56.072 54.000 0.260 0.000 0.841 296 D CB 0.173 41.077 40.800 0.174 0.000 0.953 296 D HN 0.468 nan 8.370 nan 0.000 0.478 297 F N 0.057 120.169 119.950 0.269 0.000 2.569 297 F HA 0.456 4.983 4.527 0.000 0.000 0.312 297 F C -0.739 175.153 175.800 0.153 0.000 1.109 297 F CA -0.753 57.414 58.000 0.278 0.000 0.919 297 F CB 1.709 40.809 39.000 0.166 0.000 1.211 297 F HN -0.381 nan 8.300 nan 0.000 0.446 298 V N 0.000 119.571 119.914 -0.571 0.000 2.409 298 V HA 0.000 4.120 4.120 0.000 0.000 0.244 298 V CA 0.000 61.885 62.300 -0.692 0.000 1.235 298 V CB 0.000 31.081 31.823 -1.236 0.000 1.184 298 V HN 0.000 nan 8.190 nan 0.000 0.556