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 2gaf_1_A DATA FIRST_RESID 2 DATA SEQUENCE DVVSLDKPFX YFEEIDNELD YEPESXXXXX KKLPYQGQLK LLLGELFFLS DATA SEQUENCE KLQRHGILDG ATVVYIGSAP GTHIRYLRDH FYNLGVIIKW XLIDGRHHDP DATA SEQUENCE ILNGLRDVTL VTRFVDEEYL RSIKKQLHPS KIILISDVAS XXXXXXPSTA DATA SEQUENCE DLLSNYALQN VXISILNPVA SSLKWRCPFP DQWIKDFYIP HGNKXLQPFA DATA SEQUENCE PSYSAEXRLL SIYTGENXRL TRVTKSDAVN YEKKXYYLNK IVRNKVVVNF DATA SEQUENCE DYPNQEYDYF HXYFXLRTVY CNKTFPTTKA KVLFLQQSIF RFLNIP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.291 176.300 -0.016 0.000 2.045 2 D CA 0.000 53.991 54.000 -0.014 0.000 0.868 2 D CB 0.000 40.789 40.800 -0.019 0.000 0.688 3 V N -1.683 118.221 119.914 -0.016 0.000 3.182 3 V HA 0.984 5.104 4.120 -0.000 0.000 0.311 3 V C -0.274 175.804 176.094 -0.026 0.000 1.221 3 V CA -0.776 61.513 62.300 -0.019 0.000 1.060 3 V CB 2.452 34.264 31.823 -0.018 0.000 1.164 3 V HN 0.126 nan 8.190 nan 0.000 0.466 4 V N -0.068 119.822 119.914 -0.039 0.000 3.278 4 V HA 0.767 4.887 4.120 -0.000 0.000 0.288 4 V C -1.115 174.931 176.094 -0.080 0.000 1.514 4 V CA 0.435 62.708 62.300 -0.045 0.000 1.051 4 V CB 2.434 34.236 31.823 -0.034 0.000 1.163 4 V HN 1.997 nan 8.190 nan 0.000 0.458 5 S N 4.262 119.919 115.700 -0.072 0.000 2.561 5 S HA 0.926 5.396 4.470 -0.000 0.000 0.303 5 S C -1.470 173.081 174.600 -0.082 0.000 1.110 5 S CA -0.615 57.528 58.200 -0.096 0.000 1.034 5 S CB 1.430 64.597 63.200 -0.055 0.000 1.010 5 S HN 0.849 nan 8.310 nan 0.000 0.482 6 L N 2.438 123.591 121.223 -0.117 0.000 2.371 6 L HA 0.592 4.932 4.340 -0.000 0.000 0.262 6 L C 0.355 177.242 176.870 0.029 0.000 1.006 6 L CA -0.599 54.211 54.840 -0.051 0.000 0.818 6 L CB 1.311 43.347 42.059 -0.038 0.000 1.354 6 L HN 0.505 nan 8.230 nan 0.000 0.415 7 D N 0.447 120.850 120.400 0.005 0.000 2.123 7 D HA -0.024 4.616 4.640 -0.000 0.000 0.200 7 D C -0.010 176.301 176.300 0.018 0.000 0.976 7 D CA 1.568 55.591 54.000 0.039 0.000 0.831 7 D CB 0.144 40.946 40.800 0.003 0.000 0.974 7 D HN 0.486 nan 8.370 nan 0.000 0.469 8 K N -1.275 119.009 120.400 -0.193 0.000 2.555 8 K HA 0.485 4.805 4.320 -0.000 0.000 0.279 8 K C -2.941 173.187 176.600 -0.787 0.000 0.986 8 K CA -1.844 54.020 56.287 -0.704 0.000 0.880 8 K CB 0.264 32.462 32.500 -0.503 0.000 1.474 8 K HN -0.256 nan 8.250 nan 0.000 0.433 9 P HA 0.356 nan 4.420 nan 0.000 0.278 9 P C -0.652 176.236 177.300 -0.687 0.000 1.266 9 P CA -0.498 62.072 63.100 -0.884 0.000 0.807 9 P CB 0.459 31.432 31.700 -1.211 0.000 1.094 13 F N 1.846 121.966 119.950 0.282 0.000 2.111 13 F HA -0.248 4.279 4.527 -0.000 0.000 0.300 13 F C 1.859 177.731 175.800 0.121 0.000 1.088 13 F CA 2.483 60.595 58.000 0.187 0.000 1.243 13 F CB 0.242 39.398 39.000 0.261 0.000 0.996 13 F HN 0.631 nan 8.300 nan 0.000 0.483 14 E N 0.368 120.661 120.200 0.156 0.000 2.401 14 E HA -0.194 4.156 4.350 -0.000 0.000 0.199 14 E C 1.805 178.382 176.600 -0.037 0.000 1.023 14 E CA 1.222 57.631 56.400 0.015 0.000 0.859 14 E CB -0.438 29.333 29.700 0.117 0.000 0.780 14 E HN 0.692 nan 8.360 nan 0.000 0.523 15 E N 0.145 120.367 120.200 0.036 0.000 2.400 15 E HA 0.094 4.444 4.350 -0.000 0.000 0.195 15 E C 0.492 177.136 176.600 0.073 0.000 1.012 15 E CA -0.180 56.297 56.400 0.129 0.000 0.875 15 E CB 0.318 30.187 29.700 0.282 0.000 0.859 15 E HN 0.197 nan 8.360 nan 0.000 0.498 16 I N 3.567 123.966 120.570 -0.284 0.000 2.578 16 I HA -0.080 4.090 4.170 -0.000 0.000 0.286 16 I C 0.143 176.013 176.117 -0.412 0.000 1.126 16 I CA 0.112 61.010 61.300 -0.670 0.000 1.380 16 I CB 0.190 37.754 38.000 -0.727 0.000 1.408 16 I HN 0.066 nan 8.210 nan 0.000 0.532 17 D N 4.495 124.731 120.400 -0.273 0.000 2.561 17 D HA 0.152 4.792 4.640 -0.000 0.000 0.232 17 D C -0.016 176.102 176.300 -0.303 0.000 1.198 17 D CA -0.235 53.656 54.000 -0.183 0.000 0.826 17 D CB 0.097 40.885 40.800 -0.019 0.000 0.992 17 D HN 0.326 nan 8.370 nan 0.000 0.490 18 N N 0.253 118.655 118.700 -0.498 0.000 3.116 18 N HA 0.244 4.984 4.740 -0.000 0.000 0.244 18 N C -1.807 173.283 175.510 -0.700 0.000 1.485 18 N CA -0.467 52.131 53.050 -0.753 0.000 0.884 18 N CB 1.927 39.566 38.487 -1.413 0.000 1.415 18 N HN 0.301 nan 8.380 nan 0.000 0.524 19 E N 0.482 120.349 120.200 -0.554 0.000 2.412 19 E HA 0.552 4.902 4.350 -0.000 0.000 0.279 19 E C -1.410 175.185 176.600 -0.008 0.000 0.984 19 E CA -0.758 55.541 56.400 -0.169 0.000 0.788 19 E CB 2.041 31.692 29.700 -0.082 0.000 1.277 19 E HN 0.355 nan 8.360 nan 0.000 0.455 20 L N 0.769 122.110 121.223 0.197 0.000 2.376 20 L HA 0.428 4.768 4.340 -0.000 0.000 0.258 20 L C -1.077 175.940 176.870 0.246 0.000 1.013 20 L CA -1.209 53.788 54.840 0.260 0.000 0.822 20 L CB 2.363 44.682 42.059 0.432 0.000 1.388 20 L HN 0.621 nan 8.230 nan 0.000 0.413 21 D N 1.022 121.507 120.400 0.142 0.000 2.308 21 D HA 0.124 4.764 4.640 -0.000 0.000 0.251 21 D C -0.504 175.717 176.300 -0.132 0.000 1.127 21 D CA 0.031 54.053 54.000 0.037 0.000 0.876 21 D CB 1.258 42.054 40.800 -0.007 0.000 1.176 21 D HN 0.211 nan 8.370 nan 0.000 0.446 22 Y N 1.709 121.803 120.300 -0.343 0.000 2.550 22 Y HA -0.023 4.527 4.550 -0.000 0.000 0.343 22 Y C 0.163 175.655 175.900 -0.679 0.000 1.245 22 Y CA 0.474 58.101 58.100 -0.789 0.000 1.462 22 Y CB 0.596 38.802 38.460 -0.424 0.000 1.340 22 Y HN 0.277 nan 8.280 nan 0.000 0.604 23 E N 6.854 126.014 120.200 -1.734 0.000 2.220 23 E HA 0.219 4.569 4.350 -0.000 0.000 0.256 23 E C -2.320 173.574 176.600 -1.177 0.000 0.881 23 E CA -2.003 53.769 56.400 -1.046 0.000 0.766 23 E CB 1.516 30.817 29.700 -0.666 0.000 1.187 23 E HN 0.472 nan 8.360 nan 0.000 0.419 24 P HA -0.133 nan 4.420 nan 0.000 0.249 24 P C 0.002 177.141 177.300 -0.269 0.000 1.227 24 P CA 0.947 63.850 63.100 -0.328 0.000 0.753 24 P CB 0.272 31.892 31.700 -0.133 0.000 0.966 25 E N -1.824 118.169 120.200 -0.344 0.000 2.162 25 E HA 0.053 4.403 4.350 -0.000 0.000 0.193 25 E C 1.056 177.528 176.600 -0.212 0.000 0.953 25 E CA 0.285 56.553 56.400 -0.220 0.000 0.849 25 E CB -0.519 29.071 29.700 -0.184 0.000 0.810 25 E HN 0.026 nan 8.360 nan 0.000 0.470 33 K N 2.952 123.390 120.400 0.064 0.000 3.165 33 K HA 0.459 4.779 4.320 -0.000 0.000 0.206 33 K C -1.744 174.900 176.600 0.073 0.000 1.123 33 K CA -0.341 55.983 56.287 0.061 0.000 0.978 33 K CB 0.391 32.932 32.500 0.069 0.000 0.749 33 K HN 0.692 nan 8.250 nan 0.000 0.454 34 L N 1.720 122.974 121.223 0.052 0.000 2.409 34 L HA 0.645 4.985 4.340 -0.000 0.000 0.262 34 L C -2.497 174.354 176.870 -0.033 0.000 0.992 34 L CA -2.102 52.759 54.840 0.035 0.000 0.817 34 L CB 2.751 44.838 42.059 0.046 0.000 1.350 34 L HN 0.167 nan 8.230 nan 0.000 0.411 35 P HA 0.192 nan 4.420 nan 0.000 0.281 35 P C -0.895 176.353 177.300 -0.086 0.000 1.252 35 P CA 0.207 63.211 63.100 -0.161 0.000 0.778 35 P CB 0.647 32.297 31.700 -0.084 0.000 0.895 36 Y N -0.324 119.931 120.300 -0.076 0.000 4.798 36 Y HA -0.282 4.268 4.550 0.000 0.000 0.237 36 Y C 2.078 177.898 175.900 -0.132 0.000 1.017 36 Y CA 1.233 59.278 58.100 -0.093 0.000 2.010 36 Y CB -2.804 35.588 38.460 -0.114 0.000 1.582 36 Y HN 0.399 nan 8.280 nan 0.000 0.621 37 Q N 0.594 120.364 119.800 -0.049 0.000 2.173 37 Q HA -0.192 4.148 4.340 -0.000 0.000 0.208 37 Q C 2.454 178.430 176.000 -0.041 0.000 0.989 37 Q CA 2.065 57.819 55.803 -0.081 0.000 0.872 37 Q CB -0.523 28.206 28.738 -0.015 0.000 0.909 37 Q HN 0.700 nan 8.270 nan 0.000 0.420 38 G N -0.108 108.688 108.800 -0.008 0.000 2.432 38 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.219 38 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.219 38 G C 1.133 176.023 174.900 -0.018 0.000 1.135 38 G CA 0.771 45.875 45.100 0.007 0.000 0.767 38 G HN 0.431 nan 8.290 nan 0.000 0.550 39 Q N -0.813 118.987 119.800 -0.001 0.000 2.137 39 Q HA 0.091 4.431 4.340 -0.000 0.000 0.198 39 Q C 2.427 178.345 176.000 -0.136 0.000 0.960 39 Q CA 0.656 56.446 55.803 -0.021 0.000 0.847 39 Q CB -0.151 28.652 28.738 0.108 0.000 0.915 39 Q HN 0.438 nan 8.270 nan 0.000 0.448 40 L N 1.433 122.557 121.223 -0.164 0.000 2.056 40 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 40 L C 2.246 179.016 176.870 -0.167 0.000 1.078 40 L CA 1.811 56.493 54.840 -0.264 0.000 0.749 40 L CB -0.376 41.384 42.059 -0.498 0.000 0.901 40 L HN 0.003 nan 8.230 nan 0.000 0.433 41 K N -0.422 119.927 120.400 -0.085 0.000 2.009 41 K HA -0.201 4.119 4.320 -0.000 0.000 0.210 41 K C 2.090 178.658 176.600 -0.054 0.000 1.049 41 K CA 2.162 58.448 56.287 -0.002 0.000 0.929 41 K CB -0.315 32.206 32.500 0.035 0.000 0.714 41 K HN 0.430 nan 8.250 nan 0.000 0.440 42 L N 0.976 122.108 121.223 -0.152 0.000 2.017 42 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 42 L C 2.583 179.317 176.870 -0.227 0.000 1.073 42 L CA 0.453 55.149 54.840 -0.241 0.000 0.745 42 L CB -0.632 41.099 42.059 -0.547 0.000 0.894 42 L HN 0.309 nan 8.230 nan 0.000 0.432 43 L N 0.506 121.544 121.223 -0.309 0.000 1.971 43 L HA -0.248 4.092 4.340 -0.000 0.000 0.215 43 L C 2.419 179.297 176.870 0.014 0.000 1.072 43 L CA 1.986 56.781 54.840 -0.075 0.000 0.758 43 L CB -1.030 40.944 42.059 -0.142 0.000 0.889 43 L HN 0.166 nan 8.230 nan 0.000 0.433 44 L N -0.431 120.777 121.223 -0.025 0.000 1.989 44 L HA -0.165 4.175 4.340 -0.000 0.000 0.211 44 L C 2.607 179.550 176.870 0.121 0.000 1.071 44 L CA 1.530 56.385 54.840 0.025 0.000 0.749 44 L CB -1.542 40.515 42.059 -0.003 0.000 0.890 44 L HN 0.456 nan 8.230 nan 0.000 0.431 45 G N -0.667 108.201 108.800 0.113 0.000 2.422 45 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 45 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 45 G C 1.479 176.584 174.900 0.341 0.000 1.146 45 G CA 0.612 45.835 45.100 0.204 0.000 0.769 45 G HN 0.425 nan 8.290 nan 0.000 0.547 46 E N -0.483 119.911 120.200 0.324 0.000 2.170 46 E HA 0.157 4.507 4.350 -0.000 0.000 0.191 46 E C 2.378 179.271 176.600 0.490 0.000 0.981 46 E CA -0.159 56.511 56.400 0.450 0.000 0.830 46 E CB -0.088 29.913 29.700 0.503 0.000 0.775 46 E HN 0.267 nan 8.360 nan 0.000 0.470 47 L N 0.379 121.839 121.223 0.394 0.000 2.056 47 L HA -0.150 4.189 4.340 -0.000 0.000 0.207 47 L C 2.254 179.350 176.870 0.377 0.000 1.078 47 L CA 1.189 56.244 54.840 0.358 0.000 0.749 47 L CB -0.209 41.944 42.059 0.157 0.000 0.901 47 L HN 0.188 nan 8.230 nan 0.000 0.433 48 F N 0.045 120.123 119.950 0.214 0.000 2.084 48 F HA -0.294 4.233 4.527 -0.000 0.000 0.296 48 F C 2.295 178.267 175.800 0.287 0.000 1.111 48 F CA 1.474 59.592 58.000 0.196 0.000 1.224 48 F CB -0.691 38.389 39.000 0.133 0.000 0.991 48 F HN 0.047 nan 8.300 nan 0.000 0.471 49 F N 0.766 120.788 119.950 0.120 0.000 2.025 49 F HA -0.233 4.294 4.527 -0.000 0.000 0.297 49 F C 2.036 177.844 175.800 0.013 0.000 1.132 49 F CA 1.722 59.733 58.000 0.018 0.000 1.191 49 F CB -1.100 37.977 39.000 0.129 0.000 0.963 49 F HN -0.037 nan 8.300 nan 0.000 0.481 50 L N 0.200 121.445 121.223 0.036 0.000 2.043 50 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 50 L C 2.627 179.457 176.870 -0.066 0.000 1.075 50 L CA 1.949 56.690 54.840 -0.165 0.000 0.752 50 L CB -1.723 40.336 42.059 0.000 0.000 0.891 50 L HN 0.164 nan 8.230 nan 0.000 0.432 51 S N -0.825 115.013 115.700 0.229 0.000 2.368 51 S HA -0.246 4.224 4.470 -0.000 0.000 0.225 51 S C 1.963 176.634 174.600 0.118 0.000 1.030 51 S CA 1.507 59.893 58.200 0.309 0.000 0.999 51 S CB -0.184 63.190 63.200 0.289 0.000 0.844 51 S HN 0.429 nan 8.310 nan 0.000 0.459 52 K N 1.331 121.672 120.400 -0.097 0.000 2.026 52 K HA -0.037 4.283 4.320 -0.000 0.000 0.208 52 K C 1.943 178.549 176.600 0.010 0.000 1.048 52 K CA 1.144 57.386 56.287 -0.074 0.000 0.929 52 K CB -0.302 32.034 32.500 -0.274 0.000 0.713 52 K HN 0.279 nan 8.250 nan 0.000 0.439 53 L N 0.859 121.955 121.223 -0.211 0.000 2.131 53 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 53 L C 2.866 179.678 176.870 -0.096 0.000 1.092 53 L CA 1.482 56.189 54.840 -0.221 0.000 0.759 53 L CB -0.617 41.173 42.059 -0.449 0.000 0.903 53 L HN 0.494 nan 8.230 nan 0.000 0.435 54 Q N 0.847 120.618 119.800 -0.049 0.000 2.046 54 Q HA -0.248 4.092 4.340 -0.000 0.000 0.200 54 Q C 2.393 178.405 176.000 0.020 0.000 0.975 54 Q CA 1.533 57.329 55.803 -0.011 0.000 0.836 54 Q CB -0.040 28.777 28.738 0.133 0.000 0.896 54 Q HN 0.343 nan 8.270 nan 0.000 0.428 55 R N -0.660 119.931 120.500 0.152 0.000 2.105 55 R HA -0.151 4.189 4.340 -0.000 0.000 0.239 55 R C 1.034 177.271 176.300 -0.104 0.000 1.135 55 R CA 1.598 57.765 56.100 0.111 0.000 0.967 55 R CB -0.127 30.298 30.300 0.207 0.000 0.861 55 R HN 0.484 nan 8.270 nan 0.000 0.442 56 H N -1.303 117.761 119.070 -0.010 0.000 2.537 56 H HA 0.148 4.704 4.556 0.000 0.000 0.295 56 H C 0.786 176.085 175.328 -0.049 0.000 1.054 56 H CA 0.481 56.513 56.048 -0.026 0.000 1.156 56 H CB 0.865 30.606 29.762 -0.035 0.000 1.468 56 H HN 0.600 nan 8.280 nan 0.000 0.551 57 G N 2.131 110.934 108.800 0.004 0.000 2.175 57 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.265 57 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.265 57 G C 1.157 176.029 174.900 -0.047 0.000 0.979 57 G CA 0.814 45.893 45.100 -0.035 0.000 0.663 57 G HN 0.538 nan 8.290 nan 0.000 0.533 58 I N -1.035 119.506 120.570 -0.049 0.000 3.427 58 I HA 0.397 4.567 4.170 -0.000 0.000 0.288 58 I C 1.978 178.013 176.117 -0.137 0.000 1.249 58 I CA 1.073 62.324 61.300 -0.081 0.000 1.421 58 I CB -0.035 37.920 38.000 -0.074 0.000 1.086 58 I HN 0.138 nan 8.210 nan 0.000 0.448 59 L N 1.069 122.187 121.223 -0.175 0.000 2.156 59 L HA 0.098 4.438 4.340 -0.000 0.000 0.208 59 L C 0.524 177.265 176.870 -0.215 0.000 1.095 59 L CA 1.075 55.767 54.840 -0.247 0.000 0.770 59 L CB -0.998 40.864 42.059 -0.329 0.000 0.914 59 L HN 0.347 nan 8.230 nan 0.000 0.439 60 D N 0.060 120.364 120.400 -0.160 0.000 2.502 60 D HA 0.296 4.936 4.640 -0.000 0.000 0.249 60 D C 1.352 177.574 176.300 -0.130 0.000 1.188 60 D CA 1.305 55.223 54.000 -0.136 0.000 0.890 60 D CB -0.001 40.735 40.800 -0.107 0.000 1.140 60 D HN 0.506 nan 8.370 nan 0.000 0.505 61 G N 2.498 111.216 108.800 -0.136 0.000 2.168 61 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.263 61 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.263 61 G C 0.480 175.298 174.900 -0.136 0.000 0.977 61 G CA 0.354 45.381 45.100 -0.121 0.000 0.659 61 G HN 0.913 nan 8.290 nan 0.000 0.533 62 A N -0.412 122.303 122.820 -0.176 0.000 2.304 62 A HA 0.746 5.066 4.320 -0.000 0.000 0.271 62 A C 0.587 178.040 177.584 -0.218 0.000 1.091 62 A CA 0.822 52.750 52.037 -0.182 0.000 0.812 62 A CB 0.650 19.529 19.000 -0.201 0.000 1.056 62 A HN 0.674 nan 8.150 nan 0.000 0.489 63 T N 1.448 115.902 114.554 -0.166 0.000 2.767 63 T HA 0.456 4.806 4.350 -0.000 0.000 0.284 63 T C -0.365 174.239 174.700 -0.161 0.000 0.973 63 T CA -0.178 61.829 62.100 -0.155 0.000 0.996 63 T CB 0.824 69.649 68.868 -0.072 0.000 0.927 63 T HN 0.387 nan 8.240 nan 0.000 0.456 64 V N 4.872 124.645 119.914 -0.234 0.000 2.383 64 V HA 0.327 4.447 4.120 -0.000 0.000 0.275 64 V C 0.043 176.185 176.094 0.080 0.000 1.036 64 V CA -0.653 61.565 62.300 -0.136 0.000 0.889 64 V CB 1.426 33.038 31.823 -0.353 0.000 0.985 64 V HN 0.657 nan 8.190 nan 0.000 0.459 65 V N 6.101 126.088 119.914 0.121 0.000 2.347 65 V HA 0.347 4.467 4.120 -0.000 0.000 0.280 65 V C -0.832 175.418 176.094 0.259 0.000 1.021 65 V CA -0.653 61.756 62.300 0.182 0.000 0.847 65 V CB 1.177 33.071 31.823 0.119 0.000 0.990 65 V HN 0.736 nan 8.190 nan 0.000 0.444 66 Y N 5.925 126.342 120.300 0.196 0.000 2.334 66 Y HA 0.620 5.170 4.550 -0.000 0.000 0.336 66 Y C -0.187 175.831 175.900 0.197 0.000 0.960 66 Y CA -1.166 57.064 58.100 0.217 0.000 1.164 66 Y CB 1.322 39.941 38.460 0.266 0.000 1.155 66 Y HN 0.520 nan 8.280 nan 0.000 0.478 67 I N 5.090 125.898 120.570 0.396 0.000 2.339 67 I HA 0.403 4.573 4.170 -0.000 0.000 0.290 67 I C 0.648 176.962 176.117 0.329 0.000 0.994 67 I CA -0.431 61.056 61.300 0.311 0.000 1.191 67 I CB 1.469 39.592 38.000 0.205 0.000 1.343 67 I HN 0.903 nan 8.210 nan 0.000 0.458 68 G N 3.817 112.790 108.800 0.288 0.000 2.165 68 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.226 68 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.226 68 G C 0.705 175.795 174.900 0.316 0.000 1.035 68 G CA 0.365 45.602 45.100 0.229 0.000 0.744 68 G HN 0.718 nan 8.290 nan 0.000 0.501 69 S N -1.145 114.746 115.700 0.319 0.000 2.461 69 S HA 0.530 5.000 4.470 -0.000 0.000 0.228 69 S C 1.610 176.181 174.600 -0.049 0.000 1.005 69 S CA 1.218 59.443 58.200 0.042 0.000 0.942 69 S CB 0.270 63.371 63.200 -0.165 0.000 0.776 69 S HN 1.972 nan 8.310 nan 0.000 0.514 70 A N 3.429 126.070 122.820 -0.297 0.000 2.498 70 A HA 0.431 4.751 4.320 -0.000 0.000 0.239 70 A C -0.421 177.100 177.584 -0.106 0.000 1.068 70 A CA -1.119 50.657 52.037 -0.435 0.000 0.766 70 A CB 0.077 18.714 19.000 -0.605 0.000 1.003 70 A HN 0.343 nan 8.150 nan 0.000 0.497 71 P HA 0.031 nan 4.420 nan 0.000 0.227 71 P C 0.972 178.288 177.300 0.027 0.000 1.161 71 P CA 1.052 64.130 63.100 -0.037 0.000 0.788 71 P CB -0.015 31.699 31.700 0.023 0.000 0.822 72 G N 0.431 109.248 108.800 0.028 0.000 2.283 72 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.280 72 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.280 72 G C 0.909 175.707 174.900 -0.171 0.000 1.029 72 G CA 0.798 45.825 45.100 -0.120 0.000 0.840 72 G HN 0.268 nan 8.290 nan 0.000 0.505 73 T N 0.547 115.111 114.554 0.016 0.000 2.699 73 T HA -0.220 4.130 4.350 -0.000 0.000 0.268 73 T C 2.184 176.959 174.700 0.126 0.000 1.036 73 T CA 1.930 64.070 62.100 0.067 0.000 1.147 73 T CB -0.390 68.537 68.868 0.098 0.000 0.862 73 T HN 0.916 nan 8.240 nan 0.000 0.446 74 H N 1.011 120.177 119.070 0.160 0.000 2.489 74 H HA 0.028 4.584 4.556 -0.000 0.000 0.295 74 H C 2.112 177.465 175.328 0.041 0.000 1.082 74 H CA 1.024 57.160 56.048 0.147 0.000 1.295 74 H CB -0.855 28.956 29.762 0.082 0.000 1.380 74 H HN 0.392 nan 8.280 nan 0.000 0.548 75 I N 0.960 121.183 120.570 -0.578 0.000 2.361 75 I HA -0.229 3.941 4.170 -0.000 0.000 0.251 75 I C 2.854 178.761 176.117 -0.349 0.000 1.133 75 I CA 1.243 62.275 61.300 -0.447 0.000 1.413 75 I CB -0.312 37.358 38.000 -0.549 0.000 1.073 75 I HN 0.150 nan 8.210 nan 0.000 0.424 76 R N 0.905 121.282 120.500 -0.205 0.000 2.120 76 R HA -0.252 4.087 4.340 -0.000 0.000 0.234 76 R C 2.233 178.407 176.300 -0.210 0.000 1.123 76 R CA 1.734 57.746 56.100 -0.147 0.000 0.975 76 R CB -0.988 29.359 30.300 0.079 0.000 0.866 76 R HN 0.423 nan 8.270 nan 0.000 0.446 77 Y N 0.101 120.111 120.300 -0.483 0.000 2.263 77 Y HA -0.001 4.549 4.550 -0.000 0.000 0.292 77 Y C 1.650 177.373 175.900 -0.295 0.000 1.130 77 Y CA 1.544 59.229 58.100 -0.691 0.000 1.179 77 Y CB -0.074 37.659 38.460 -1.213 0.000 0.998 77 Y HN 0.037 nan 8.280 nan 0.000 0.532 78 L N -0.129 121.125 121.223 0.052 0.000 2.017 78 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 78 L C 2.792 179.787 176.870 0.208 0.000 1.073 78 L CA 1.527 56.499 54.840 0.220 0.000 0.745 78 L CB -0.693 41.571 42.059 0.341 0.000 0.894 78 L HN 0.098 nan 8.230 nan 0.000 0.432 79 R N 0.752 121.145 120.500 -0.179 0.000 2.094 79 R HA -0.210 4.130 4.340 -0.000 0.000 0.239 79 R C 1.732 178.090 176.300 0.096 0.000 1.137 79 R CA 2.313 58.316 56.100 -0.162 0.000 0.943 79 R CB -0.676 29.250 30.300 -0.622 0.000 0.850 79 R HN 0.344 nan 8.270 nan 0.000 0.433 80 D N -0.805 119.540 120.400 -0.091 0.000 2.144 80 D HA -0.143 4.497 4.640 -0.000 0.000 0.199 80 D C 1.818 178.073 176.300 -0.075 0.000 0.984 80 D CA 1.401 55.342 54.000 -0.099 0.000 0.834 80 D CB -0.470 40.191 40.800 -0.232 0.000 0.955 80 D HN 0.491 nan 8.370 nan 0.000 0.465 81 H N -0.165 118.727 119.070 -0.297 0.000 2.253 81 H HA -0.146 4.410 4.556 -0.000 0.000 0.296 81 H C 1.766 176.974 175.328 -0.200 0.000 1.074 81 H CA 1.788 57.619 56.048 -0.362 0.000 1.263 81 H CB -0.511 28.920 29.762 -0.552 0.000 1.363 81 H HN 0.033 nan 8.280 nan 0.000 0.489 82 F N -0.884 119.130 119.950 0.107 0.000 2.234 82 F HA -0.081 4.446 4.527 0.000 0.000 0.299 82 F C 2.305 178.149 175.800 0.074 0.000 1.087 82 F CA 1.029 59.079 58.000 0.083 0.000 1.340 82 F CB -0.985 38.193 39.000 0.298 0.000 1.031 82 F HN 0.239 nan 8.300 nan 0.000 0.500 83 Y N 1.509 121.927 120.300 0.196 0.000 2.097 83 Y HA -0.260 4.290 4.550 -0.000 0.000 0.282 83 Y C 1.940 177.860 175.900 0.032 0.000 1.152 83 Y CA 2.018 60.192 58.100 0.124 0.000 1.136 83 Y CB -1.049 37.468 38.460 0.095 0.000 0.975 83 Y HN 0.078 nan 8.280 nan 0.000 0.498 84 N N -0.177 118.667 118.700 0.240 0.000 2.520 84 N HA -0.110 4.630 4.740 -0.000 0.000 0.185 84 N C 1.330 176.835 175.510 -0.009 0.000 1.068 84 N CA 0.572 53.694 53.050 0.120 0.000 0.911 84 N CB -0.139 38.381 38.487 0.056 0.000 0.961 84 N HN 0.362 nan 8.380 nan 0.000 0.446 85 L N -0.554 120.633 121.223 -0.059 0.000 2.567 85 L HA 0.162 4.502 4.340 -0.000 0.000 0.225 85 L C 1.293 178.129 176.870 -0.057 0.000 1.119 85 L CA 0.005 54.803 54.840 -0.070 0.000 0.871 85 L CB 0.164 42.169 42.059 -0.090 0.000 1.036 85 L HN 0.243 nan 8.230 nan 0.000 0.459 86 G N -0.111 108.636 108.800 -0.087 0.000 2.159 86 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.256 86 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.256 86 G C 0.269 175.100 174.900 -0.116 0.000 0.977 86 G CA 0.113 45.134 45.100 -0.131 0.000 0.652 86 G HN 0.088 nan 8.290 nan 0.000 0.531 87 V N 2.210 122.091 119.914 -0.054 0.000 2.439 87 V HA 0.295 4.415 4.120 -0.000 0.000 0.271 87 V C 1.281 177.330 176.094 -0.074 0.000 1.040 87 V CA -0.141 62.136 62.300 -0.038 0.000 1.002 87 V CB 1.050 32.905 31.823 0.054 0.000 1.000 87 V HN 0.324 nan 8.190 nan 0.000 0.477 88 I N 6.971 127.477 120.570 -0.106 0.000 2.452 88 I HA 0.316 4.486 4.170 -0.000 0.000 0.287 88 I C -0.087 175.956 176.117 -0.125 0.000 1.079 88 I CA 0.516 61.750 61.300 -0.110 0.000 1.387 88 I CB 0.286 38.224 38.000 -0.102 0.000 1.404 88 I HN 0.491 nan 8.210 nan 0.000 0.522 89 I N 6.141 126.648 120.570 -0.104 0.000 2.802 89 I HA 0.349 4.519 4.170 -0.000 0.000 0.298 89 I C -0.678 175.335 176.117 -0.173 0.000 1.176 89 I CA -1.036 60.122 61.300 -0.237 0.000 1.025 89 I CB 2.418 40.161 38.000 -0.429 0.000 1.243 89 I HN 0.312 nan 8.210 nan 0.000 0.424 90 K N 4.191 124.437 120.400 -0.257 0.000 2.413 90 K HA 0.482 4.802 4.320 -0.000 0.000 0.257 90 K C -1.827 174.674 176.600 -0.166 0.000 0.946 90 K CA -0.341 55.895 56.287 -0.085 0.000 0.823 90 K CB 0.873 33.349 32.500 -0.040 0.000 1.109 90 K HN 0.406 nan 8.250 nan 0.000 0.427 94 I N 1.862 122.586 120.570 0.258 0.000 2.433 94 I HA 0.674 4.844 4.170 -0.000 0.000 0.292 94 I C -0.648 175.575 176.117 0.177 0.000 1.001 94 I CA -0.017 61.414 61.300 0.217 0.000 1.119 94 I CB 1.741 39.885 38.000 0.240 0.000 1.289 94 I HN 0.607 nan 8.210 nan 0.000 0.438 95 D N 2.787 123.206 120.400 0.033 0.000 2.706 95 D HA 0.277 4.917 4.640 -0.000 0.000 0.225 95 D C 0.758 176.792 176.300 -0.443 0.000 1.241 95 D CA -0.350 53.558 54.000 -0.154 0.000 0.784 95 D CB 2.854 43.505 40.800 -0.247 0.000 1.521 95 D HN 0.633 nan 8.370 nan 0.000 0.461 96 G N 1.814 110.167 108.800 -0.745 0.000 2.443 96 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.219 96 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.219 96 G C 0.750 175.115 174.900 -0.892 0.000 1.131 96 G CA 0.589 44.675 45.100 -1.690 0.000 0.775 96 G HN 0.324 nan 8.290 nan 0.000 0.547 97 R N -0.752 119.434 120.500 -0.524 0.000 2.828 97 R HA 0.415 4.755 4.340 -0.000 0.000 0.264 97 R C -0.542 175.507 176.300 -0.417 0.000 1.022 97 R CA -0.928 54.939 56.100 -0.390 0.000 1.021 97 R CB 0.850 31.035 30.300 -0.191 0.000 1.163 97 R HN 0.199 nan 8.270 nan 0.000 0.494 98 H N 0.997 119.976 119.070 -0.152 0.000 2.615 98 H HA 0.102 4.658 4.556 -0.000 0.000 0.363 98 H C -0.048 175.187 175.328 -0.156 0.000 1.148 98 H CA 0.343 56.333 56.048 -0.098 0.000 1.401 98 H CB 0.753 30.497 29.762 -0.031 0.000 1.461 98 H HN 0.450 nan 8.280 nan 0.000 0.588 99 H N -0.436 118.688 119.070 0.090 0.000 2.500 99 H HA 0.045 4.601 4.556 -0.000 0.000 0.351 99 H C 0.281 175.616 175.328 0.011 0.000 1.281 99 H CA -0.512 55.545 56.048 0.016 0.000 1.368 99 H CB 0.594 30.340 29.762 -0.028 0.000 1.616 99 H HN 0.530 nan 8.280 nan 0.000 0.591 100 D N 0.710 121.186 120.400 0.128 0.000 2.455 100 D HA -0.023 4.617 4.640 -0.000 0.000 0.241 100 D C -1.640 174.680 176.300 0.034 0.000 1.138 100 D CA -1.375 52.657 54.000 0.053 0.000 0.877 100 D CB 0.949 41.767 40.800 0.030 0.000 1.187 100 D HN 0.289 nan 8.370 nan 0.000 0.451 101 P HA -0.058 nan 4.420 nan 0.000 0.225 101 P C 1.215 178.502 177.300 -0.022 0.000 1.148 101 P CA 0.794 63.887 63.100 -0.012 0.000 0.779 101 P CB -0.150 31.535 31.700 -0.024 0.000 0.780 102 I N -4.971 115.586 120.570 -0.022 0.000 3.241 102 I HA -0.048 4.122 4.170 -0.000 0.000 0.280 102 I C 1.177 177.271 176.117 -0.038 0.000 1.320 102 I CA 1.073 62.357 61.300 -0.027 0.000 1.413 102 I CB -0.731 37.259 38.000 -0.017 0.000 1.060 102 I HN -0.085 nan 8.210 nan 0.000 0.500 103 L N 0.393 121.587 121.223 -0.047 0.000 2.556 103 L HA 0.265 4.605 4.340 -0.000 0.000 0.226 103 L C 0.645 177.473 176.870 -0.070 0.000 1.089 103 L CA 0.043 54.833 54.840 -0.084 0.000 0.864 103 L CB -0.302 41.686 42.059 -0.119 0.000 1.067 103 L HN 0.280 nan 8.230 nan 0.000 0.477 104 N N -0.070 118.603 118.700 -0.044 0.000 2.467 104 N HA 0.323 5.063 4.740 -0.000 0.000 0.262 104 N C 0.820 176.311 175.510 -0.031 0.000 1.234 104 N CA 0.543 53.573 53.050 -0.032 0.000 0.952 104 N CB 0.639 39.112 38.487 -0.024 0.000 1.158 104 N HN 0.130 nan 8.380 nan 0.000 0.463 105 G N 0.523 109.310 108.800 -0.022 0.000 2.225 105 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.264 105 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.264 105 G C -0.566 174.320 174.900 -0.023 0.000 1.060 105 G CA -0.150 44.938 45.100 -0.020 0.000 0.833 105 G HN 0.340 nan 8.290 nan 0.000 0.498 106 L N -1.010 120.204 121.223 -0.016 0.000 2.406 106 L HA 0.484 4.824 4.340 -0.000 0.000 0.272 106 L C 1.505 178.391 176.870 0.026 0.000 0.980 106 L CA -1.093 53.741 54.840 -0.010 0.000 0.831 106 L CB 1.617 43.658 42.059 -0.030 0.000 1.253 106 L HN 0.151 nan 8.230 nan 0.000 0.406 107 R N 1.919 122.446 120.500 0.044 0.000 2.081 107 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 107 R C 1.241 177.600 176.300 0.099 0.000 1.131 107 R CA 2.149 58.288 56.100 0.065 0.000 0.960 107 R CB 0.135 30.478 30.300 0.071 0.000 0.856 107 R HN 0.872 nan 8.270 nan 0.000 0.436 108 D N 0.543 121.030 120.400 0.145 0.000 2.363 108 D HA -0.063 4.577 4.640 -0.000 0.000 0.226 108 D C 0.528 176.984 176.300 0.259 0.000 1.020 108 D CA 0.234 54.364 54.000 0.217 0.000 0.892 108 D CB 0.079 41.073 40.800 0.323 0.000 0.900 108 D HN 0.160 nan 8.370 nan 0.000 0.531 109 V N -2.060 117.951 119.914 0.162 0.000 2.531 109 V HA 0.563 4.683 4.120 -0.000 0.000 0.301 109 V C -0.614 175.525 176.094 0.074 0.000 1.034 109 V CA -0.620 61.767 62.300 0.145 0.000 0.865 109 V CB 1.738 33.579 31.823 0.030 0.000 0.995 109 V HN -0.125 nan 8.190 nan 0.000 0.424 110 T N 7.559 122.165 114.554 0.086 0.000 2.743 110 T HA 0.583 4.933 4.350 -0.000 0.000 0.292 110 T C -0.177 174.534 174.700 0.018 0.000 0.972 110 T CA -0.218 61.916 62.100 0.056 0.000 0.967 110 T CB 0.773 69.688 68.868 0.077 0.000 0.926 110 T HN 0.659 nan 8.240 nan 0.000 0.459 111 L N 3.991 125.210 121.223 -0.007 0.000 2.275 111 L HA 0.608 4.948 4.340 -0.000 0.000 0.288 111 L C -0.470 176.425 176.870 0.042 0.000 1.046 111 L CA -0.923 53.892 54.840 -0.042 0.000 0.805 111 L CB 1.287 43.321 42.059 -0.042 0.000 1.193 111 L HN 0.320 nan 8.230 nan 0.000 0.426 112 V N 2.041 121.997 119.914 0.069 0.000 2.444 112 V HA 0.304 4.424 4.120 -0.000 0.000 0.294 112 V C 0.041 176.154 176.094 0.032 0.000 1.022 112 V CA -0.467 61.877 62.300 0.073 0.000 0.850 112 V CB 1.910 33.803 31.823 0.117 0.000 0.992 112 V HN 0.735 nan 8.190 nan 0.000 0.426 113 T N 6.159 120.688 114.554 -0.042 0.000 3.145 113 T HA 0.557 4.907 4.350 -0.000 0.000 0.362 113 T C -0.125 174.406 174.700 -0.282 0.000 1.340 113 T CA -0.350 61.635 62.100 -0.193 0.000 1.069 113 T CB -0.116 68.594 68.868 -0.263 0.000 1.129 113 T HN 0.577 nan 8.240 nan 0.000 0.585 114 R N 1.112 121.397 120.500 -0.359 0.000 2.643 114 R HA 0.436 4.776 4.340 -0.000 0.000 0.269 114 R C -1.477 174.553 176.300 -0.450 0.000 1.037 114 R CA -0.861 54.992 56.100 -0.412 0.000 0.894 114 R CB 1.736 31.731 30.300 -0.507 0.000 1.238 114 R HN 0.310 nan 8.270 nan 0.000 0.459 115 F N 2.329 122.172 119.950 -0.177 0.000 2.424 115 F HA 0.184 4.711 4.527 0.000 0.000 0.356 115 F C 0.798 176.526 175.800 -0.120 0.000 1.110 115 F CA -0.498 57.435 58.000 -0.111 0.000 1.161 115 F CB 1.238 40.191 39.000 -0.078 0.000 1.115 115 F HN 0.141 nan 8.300 nan 0.000 0.507 116 V N 1.254 121.243 119.914 0.124 0.000 2.732 116 V HA 0.667 4.787 4.120 -0.000 0.000 0.297 116 V C -0.639 175.560 176.094 0.174 0.000 1.060 116 V CA -0.540 61.861 62.300 0.170 0.000 1.038 116 V CB 1.364 33.355 31.823 0.281 0.000 1.003 116 V HN 0.737 nan 8.190 nan 0.000 0.481 117 D N 0.908 121.423 120.400 0.192 0.000 2.602 117 D HA 0.220 4.860 4.640 -0.000 0.000 0.236 117 D C 0.668 177.046 176.300 0.130 0.000 1.209 117 D CA -0.403 53.675 54.000 0.129 0.000 0.831 117 D CB 1.426 42.283 40.800 0.094 0.000 1.478 117 D HN 0.634 nan 8.370 nan 0.000 0.438 118 E N 0.409 120.657 120.200 0.081 0.000 2.200 118 E HA -0.401 3.949 4.350 -0.000 0.000 0.211 118 E C 1.201 177.837 176.600 0.059 0.000 1.048 118 E CA 2.053 58.487 56.400 0.057 0.000 0.851 118 E CB 0.146 29.866 29.700 0.034 0.000 0.747 118 E HN 0.680 nan 8.360 nan 0.000 0.462 119 E N -0.647 119.600 120.200 0.077 0.000 2.031 119 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 119 E C 2.154 178.818 176.600 0.106 0.000 0.994 119 E CA 1.405 57.852 56.400 0.078 0.000 0.800 119 E CB -0.493 29.257 29.700 0.085 0.000 0.752 119 E HN 0.410 nan 8.360 nan 0.000 0.447 120 Y N 1.525 121.842 120.300 0.030 0.000 2.181 120 Y HA -0.188 4.362 4.550 -0.000 0.000 0.288 120 Y C 2.149 178.068 175.900 0.032 0.000 1.146 120 Y CA 1.639 59.760 58.100 0.034 0.000 1.164 120 Y CB -0.392 38.095 38.460 0.045 0.000 0.982 120 Y HN 0.043 nan 8.280 nan 0.000 0.515 121 L N -0.190 121.011 121.223 -0.036 0.000 1.990 121 L HA -0.312 4.028 4.340 -0.000 0.000 0.213 121 L C 2.665 179.450 176.870 -0.141 0.000 1.072 121 L CA 1.934 56.705 54.840 -0.115 0.000 0.755 121 L CB -0.678 41.382 42.059 0.002 0.000 0.889 121 L HN 0.148 nan 8.230 nan 0.000 0.432 122 R N -0.512 119.942 120.500 -0.077 0.000 2.096 122 R HA -0.210 4.130 4.340 -0.000 0.000 0.240 122 R C 2.621 178.860 176.300 -0.101 0.000 1.139 122 R CA 1.815 57.872 56.100 -0.071 0.000 0.952 122 R CB -0.656 29.620 30.300 -0.040 0.000 0.854 122 R HN 0.312 nan 8.270 nan 0.000 0.436 123 S N 1.231 116.857 115.700 -0.123 0.000 2.353 123 S HA -0.163 4.307 4.470 -0.000 0.000 0.222 123 S C 2.012 176.507 174.600 -0.174 0.000 1.035 123 S CA 1.826 59.949 58.200 -0.128 0.000 1.025 123 S CB -0.236 62.901 63.200 -0.104 0.000 0.902 123 S HN 0.371 nan 8.310 nan 0.000 0.440 124 I N 0.208 120.586 120.570 -0.321 0.000 2.756 124 I HA 0.147 4.317 4.170 -0.000 0.000 0.262 124 I C 1.981 178.025 176.117 -0.122 0.000 1.225 124 I CA 1.463 62.612 61.300 -0.252 0.000 1.472 124 I CB -0.509 37.264 38.000 -0.378 0.000 1.094 124 I HN 0.130 nan 8.210 nan 0.000 0.454 125 K N 1.957 122.292 120.400 -0.108 0.000 2.062 125 K HA -0.037 4.283 4.320 -0.000 0.000 0.205 125 K C 1.928 178.520 176.600 -0.013 0.000 1.051 125 K CA 1.577 57.835 56.287 -0.049 0.000 0.941 125 K CB -0.231 32.235 32.500 -0.058 0.000 0.719 125 K HN 0.359 nan 8.250 nan 0.000 0.440 126 K N 0.282 120.659 120.400 -0.038 0.000 2.211 126 K HA -0.147 4.173 4.320 -0.000 0.000 0.203 126 K C 2.221 178.834 176.600 0.021 0.000 1.050 126 K CA 1.409 57.687 56.287 -0.015 0.000 0.945 126 K CB -0.012 32.468 32.500 -0.033 0.000 0.732 126 K HN 0.352 nan 8.250 nan 0.000 0.451 127 Q N 0.415 120.213 119.800 -0.003 0.000 2.062 127 Q HA -0.105 4.235 4.340 -0.000 0.000 0.196 127 Q C 1.874 177.884 176.000 0.017 0.000 0.967 127 Q CA 0.764 56.570 55.803 0.005 0.000 0.832 127 Q CB 0.207 28.936 28.738 -0.016 0.000 0.899 127 Q HN 0.127 nan 8.270 nan 0.000 0.442 128 L N 0.741 121.973 121.223 0.014 0.000 2.056 128 L HA -0.052 4.288 4.340 -0.000 0.000 0.207 128 L C 0.948 177.830 176.870 0.020 0.000 1.078 128 L CA 1.300 56.146 54.840 0.011 0.000 0.749 128 L CB -1.514 40.547 42.059 0.003 0.000 0.901 128 L HN 0.382 nan 8.230 nan 0.000 0.433 129 H N 2.216 121.266 119.070 -0.034 0.000 3.163 129 H HA -0.058 4.498 4.556 0.000 0.000 0.321 129 H C -1.468 173.844 175.328 -0.026 0.000 1.006 129 H CA -0.313 55.716 56.048 -0.032 0.000 1.344 129 H CB 0.494 30.236 29.762 -0.032 0.000 1.272 129 H HN 0.040 nan 8.280 nan 0.000 0.594 130 P HA 0.079 nan 4.420 nan 0.000 0.253 130 P C -0.540 176.577 177.300 -0.305 0.000 1.459 130 P CA -0.232 62.316 63.100 -0.919 0.000 0.908 130 P CB 0.244 31.426 31.700 -0.863 0.000 1.470 131 S N 1.264 116.861 115.700 -0.173 0.000 2.558 131 S HA -0.007 4.462 4.470 -0.000 0.000 0.287 131 S C 0.493 175.051 174.600 -0.070 0.000 1.321 131 S CA 0.059 58.198 58.200 -0.101 0.000 1.048 131 S CB 0.473 63.631 63.200 -0.070 0.000 0.844 131 S HN 0.234 nan 8.310 nan 0.000 0.512 132 K N 3.190 123.549 120.400 -0.069 0.000 2.312 132 K HA 0.173 4.493 4.320 -0.000 0.000 0.287 132 K C -0.816 175.754 176.600 -0.051 0.000 1.062 132 K CA -0.341 55.914 56.287 -0.052 0.000 0.934 132 K CB 0.193 32.655 32.500 -0.063 0.000 1.027 132 K HN 0.352 nan 8.250 nan 0.000 0.478 133 I N 6.427 126.982 120.570 -0.025 0.000 2.359 133 I HA 0.316 4.486 4.170 -0.000 0.000 0.294 133 I C 0.245 176.367 176.117 0.007 0.000 0.987 133 I CA -0.898 60.393 61.300 -0.015 0.000 1.225 133 I CB 1.191 39.193 38.000 0.003 0.000 1.366 133 I HN 0.568 nan 8.210 nan 0.000 0.466 134 I N 6.651 127.220 120.570 -0.001 0.000 2.378 134 I HA 0.318 4.488 4.170 -0.000 0.000 0.291 134 I C -0.570 175.610 176.117 0.105 0.000 0.992 134 I CA -0.866 60.465 61.300 0.051 0.000 1.154 134 I CB 2.124 40.107 38.000 -0.029 0.000 1.315 134 I HN 0.295 nan 8.210 nan 0.000 0.448 135 L N 8.441 129.760 121.223 0.160 0.000 2.307 135 L HA 0.625 4.965 4.340 -0.000 0.000 0.284 135 L C -0.918 176.007 176.870 0.092 0.000 1.023 135 L CA -0.046 54.869 54.840 0.124 0.000 0.810 135 L CB 1.214 43.335 42.059 0.103 0.000 1.231 135 L HN 0.414 nan 8.230 nan 0.000 0.423 136 I N 4.125 124.690 120.570 -0.009 0.000 2.439 136 I HA 0.331 4.501 4.170 -0.000 0.000 0.285 136 I C -0.590 175.355 176.117 -0.287 0.000 1.021 136 I CA -0.364 60.797 61.300 -0.231 0.000 1.091 136 I CB 1.889 39.605 38.000 -0.474 0.000 1.242 136 I HN 0.606 nan 8.210 nan 0.000 0.439 137 S N 3.928 119.527 115.700 -0.167 0.000 2.478 137 S HA 0.370 4.840 4.470 -0.000 0.000 0.312 137 S C -0.443 174.151 174.600 -0.010 0.000 1.094 137 S CA -0.370 57.805 58.200 -0.042 0.000 1.081 137 S CB 1.076 64.301 63.200 0.041 0.000 1.007 137 S HN 0.694 nan 8.310 nan 0.000 0.475 138 D N 3.604 124.047 120.400 0.072 0.000 2.740 138 D HA 0.192 4.832 4.640 -0.000 0.000 0.301 138 D C 0.378 176.764 176.300 0.143 0.000 1.408 138 D CA -0.293 53.787 54.000 0.133 0.000 0.808 138 D CB 0.568 41.519 40.800 0.252 0.000 1.128 138 D HN 0.463 nan 8.370 nan 0.000 0.465 139 V N -1.793 118.189 119.914 0.114 0.000 3.237 139 V HA 0.856 4.976 4.120 -0.000 0.000 0.305 139 V C 0.459 176.579 176.094 0.043 0.000 1.096 139 V CA 0.196 62.551 62.300 0.092 0.000 1.130 139 V CB 1.175 33.048 31.823 0.083 0.000 1.048 139 V HN 0.201 nan 8.190 nan 0.000 0.484 140 A N 2.258 125.094 122.820 0.027 0.000 3.963 140 A HA 0.870 5.190 4.320 -0.000 0.000 0.283 140 A C -0.296 177.273 177.584 -0.025 0.000 1.085 140 A CA -0.014 52.011 52.037 -0.019 0.000 0.591 140 A CB 0.632 19.634 19.000 0.002 0.000 1.632 140 A HN 1.281 nan 8.150 nan 0.000 0.761 149 S N -1.691 113.969 115.700 -0.067 0.000 2.690 149 S HA 0.477 4.947 4.470 -0.000 0.000 0.291 149 S C 0.807 175.337 174.600 -0.117 0.000 1.138 149 S CA 0.041 58.206 58.200 -0.059 0.000 1.013 149 S CB 1.230 64.401 63.200 -0.048 0.000 1.053 149 S HN 0.414 nan 8.310 nan 0.000 0.539 150 T N 1.675 116.164 114.554 -0.108 0.000 2.720 150 T HA -0.103 4.247 4.350 -0.000 0.000 0.268 150 T C 2.137 176.712 174.700 -0.210 0.000 1.037 150 T CA 1.780 63.778 62.100 -0.170 0.000 1.144 150 T CB -0.934 67.853 68.868 -0.136 0.000 0.864 150 T HN 0.833 nan 8.240 nan 0.000 0.444 151 A N 1.969 124.693 122.820 -0.160 0.000 1.940 151 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 151 A C 2.114 179.591 177.584 -0.178 0.000 1.176 151 A CA 1.769 53.710 52.037 -0.161 0.000 0.631 151 A CB -0.586 18.347 19.000 -0.112 0.000 0.814 151 A HN 0.378 nan 8.150 nan 0.000 0.446 152 D N 0.211 120.509 120.400 -0.170 0.000 2.097 152 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 152 D C 2.031 178.165 176.300 -0.277 0.000 0.984 152 D CA 1.100 54.990 54.000 -0.184 0.000 0.826 152 D CB -0.435 40.274 40.800 -0.152 0.000 0.973 152 D HN 0.456 nan 8.370 nan 0.000 0.460 153 L N 0.540 121.560 121.223 -0.338 0.000 2.012 153 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 153 L C 2.666 179.152 176.870 -0.640 0.000 1.073 153 L CA 0.838 55.337 54.840 -0.569 0.000 0.748 153 L CB -0.519 41.286 42.059 -0.423 0.000 0.891 153 L HN 0.059 nan 8.230 nan 0.000 0.431 154 L N -0.989 119.978 121.223 -0.427 0.000 2.083 154 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 154 L C 2.827 179.560 176.870 -0.229 0.000 1.083 154 L CA 1.307 55.919 54.840 -0.379 0.000 0.752 154 L CB -0.513 41.323 42.059 -0.372 0.000 0.899 154 L HN 0.269 nan 8.230 nan 0.000 0.433 155 S N -0.076 115.494 115.700 -0.216 0.000 2.383 155 S HA -0.144 4.326 4.470 -0.000 0.000 0.227 155 S C 1.629 176.148 174.600 -0.135 0.000 1.026 155 S CA 1.466 59.581 58.200 -0.140 0.000 0.981 155 S CB -0.238 62.885 63.200 -0.129 0.000 0.818 155 S HN 0.494 nan 8.310 nan 0.000 0.472 156 N N -0.788 117.769 118.700 -0.239 0.000 2.106 156 N HA -0.095 4.645 4.740 -0.000 0.000 0.188 156 N C 1.393 176.833 175.510 -0.115 0.000 1.029 156 N CA 1.569 54.482 53.050 -0.228 0.000 0.848 156 N CB -0.254 37.996 38.487 -0.395 0.000 1.007 156 N HN 0.393 nan 8.380 nan 0.000 0.423 157 Y N 1.193 121.466 120.300 -0.045 0.000 2.242 157 Y HA -0.004 4.546 4.550 -0.000 0.000 0.291 157 Y C 2.440 178.350 175.900 0.016 0.000 1.137 157 Y CA 0.423 58.524 58.100 0.002 0.000 1.181 157 Y CB -0.891 37.563 38.460 -0.011 0.000 0.989 157 Y HN 0.068 nan 8.280 nan 0.000 0.527 158 A N -0.242 122.653 122.820 0.125 0.000 1.933 158 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 158 A C 2.253 179.878 177.584 0.069 0.000 1.175 158 A CA 1.539 53.628 52.037 0.087 0.000 0.628 158 A CB -1.029 17.991 19.000 0.034 0.000 0.814 158 A HN 0.395 nan 8.150 nan 0.000 0.444 159 L N -0.256 120.997 121.223 0.049 0.000 2.027 159 L HA -0.175 4.165 4.340 -0.000 0.000 0.206 159 L C 2.474 179.386 176.870 0.071 0.000 1.074 159 L CA 2.214 57.083 54.840 0.048 0.000 0.745 159 L CB -0.670 41.408 42.059 0.032 0.000 0.898 159 L HN 0.486 nan 8.230 nan 0.000 0.433 160 Q N -0.693 119.166 119.800 0.099 0.000 2.181 160 Q HA -0.227 4.113 4.340 -0.000 0.000 0.205 160 Q C 1.792 177.845 176.000 0.088 0.000 0.980 160 Q CA 1.749 57.617 55.803 0.110 0.000 0.862 160 Q CB -0.169 28.667 28.738 0.163 0.000 0.905 160 Q HN 0.568 nan 8.270 nan 0.000 0.429 161 N N -0.531 118.223 118.700 0.091 0.000 2.331 161 N HA -0.043 4.697 4.740 -0.000 0.000 0.180 161 N C 0.395 175.925 175.510 0.033 0.000 1.019 161 N CA 0.360 53.449 53.050 0.066 0.000 0.881 161 N CB 0.132 38.668 38.487 0.081 0.000 0.972 161 N HN -0.039 nan 8.380 nan 0.000 0.435 165 S N 1.697 117.343 115.700 -0.091 0.000 2.419 165 S HA -0.096 4.374 4.470 -0.000 0.000 0.235 165 S C 1.899 176.454 174.600 -0.075 0.000 1.019 165 S CA 1.486 59.633 58.200 -0.088 0.000 0.982 165 S CB -0.266 62.900 63.200 -0.055 0.000 0.789 165 S HN 0.339 nan 8.310 nan 0.000 0.490 166 I N 0.467 121.003 120.570 -0.056 0.000 2.339 166 I HA 0.055 4.225 4.170 -0.000 0.000 0.245 166 I C 1.946 178.029 176.117 -0.056 0.000 1.096 166 I CA 0.738 62.008 61.300 -0.050 0.000 1.408 166 I CB -0.998 36.982 38.000 -0.033 0.000 1.092 166 I HN 0.335 nan 8.210 nan 0.000 0.423 167 L N 0.652 121.844 121.223 -0.052 0.000 2.313 167 L HA 0.047 4.387 4.340 -0.000 0.000 0.214 167 L C 0.546 177.382 176.870 -0.057 0.000 1.119 167 L CA 0.423 55.237 54.840 -0.043 0.000 0.809 167 L CB -1.260 40.786 42.059 -0.022 0.000 0.933 167 L HN 0.276 nan 8.230 nan 0.000 0.449 168 N N -0.308 118.329 118.700 -0.104 0.000 2.705 168 N HA -0.132 4.608 4.740 -0.000 0.000 0.255 168 N C -2.164 173.277 175.510 -0.115 0.000 1.008 168 N CA 0.518 53.480 53.050 -0.147 0.000 0.742 168 N CB -1.159 37.270 38.487 -0.096 0.000 0.906 168 N HN 0.336 nan 8.380 nan 0.000 0.541 169 P HA 0.043 nan 4.420 nan 0.000 0.272 169 P C 1.314 178.661 177.300 0.078 0.000 1.223 169 P CA -0.285 62.817 63.100 0.002 0.000 0.784 169 P CB 0.758 32.494 31.700 0.061 0.000 0.923 170 V N -1.120 118.864 119.914 0.115 0.000 2.970 170 V HA 0.295 4.415 4.120 -0.000 0.000 0.260 170 V C 0.833 177.088 176.094 0.268 0.000 1.100 170 V CA 1.222 63.618 62.300 0.160 0.000 1.122 170 V CB -1.344 30.515 31.823 0.059 0.000 0.721 170 V HN 0.784 nan 8.190 nan 0.000 0.483 171 A N -0.051 122.944 122.820 0.291 0.000 2.605 171 A HA 0.776 5.096 4.320 -0.000 0.000 0.294 171 A C -0.476 177.352 177.584 0.407 0.000 1.062 171 A CA 0.157 52.372 52.037 0.297 0.000 0.682 171 A CB 1.387 20.470 19.000 0.140 0.000 1.278 171 A HN 1.003 nan 8.150 nan 0.000 0.410 172 S N -0.147 115.792 115.700 0.399 0.000 2.588 172 S HA 0.862 5.332 4.470 -0.000 0.000 0.275 172 S C -0.660 173.863 174.600 -0.128 0.000 1.130 172 S CA -0.265 58.085 58.200 0.249 0.000 0.855 172 S CB 1.752 65.098 63.200 0.244 0.000 1.116 172 S HN 1.948 nan 8.310 nan 0.000 0.472 173 S N 1.479 116.939 115.700 -0.399 0.000 2.756 173 S HA 0.659 5.129 4.470 -0.000 0.000 0.303 173 S C -1.182 173.254 174.600 -0.273 0.000 1.135 173 S CA -0.726 57.066 58.200 -0.680 0.000 1.066 173 S CB -0.248 62.216 63.200 -1.226 0.000 1.008 173 S HN 0.686 nan 8.310 nan 0.000 0.482 174 L N 3.841 124.981 121.223 -0.138 0.000 2.346 174 L HA 0.579 4.919 4.340 -0.000 0.000 0.274 174 L C 0.092 177.008 176.870 0.077 0.000 1.007 174 L CA -1.008 53.825 54.840 -0.011 0.000 0.818 174 L CB 1.803 43.881 42.059 0.032 0.000 1.284 174 L HN 0.548 nan 8.230 nan 0.000 0.424 175 K N 2.752 123.229 120.400 0.129 0.000 2.416 175 K HA 0.036 4.356 4.320 -0.000 0.000 0.283 175 K C -1.177 175.644 176.600 0.368 0.000 1.037 175 K CA -0.035 56.366 56.287 0.190 0.000 0.995 175 K CB 0.634 33.229 32.500 0.159 0.000 0.938 175 K HN 0.638 nan 8.250 nan 0.000 0.475 176 W N 7.337 128.661 121.300 0.041 0.000 2.463 176 W HA 0.305 4.965 4.660 -0.000 0.000 0.316 176 W C -1.421 175.052 176.519 -0.077 0.000 1.004 176 W CA -1.016 56.305 57.345 -0.039 0.000 1.309 176 W CB 0.939 30.315 29.460 -0.140 0.000 1.288 176 W HN 0.493 nan 8.180 nan 0.000 0.423 177 R N 6.056 126.324 120.500 -0.386 0.000 2.473 177 R HA 0.265 4.605 4.340 -0.000 0.000 0.303 177 R C -0.844 174.899 176.300 -0.927 0.000 1.002 177 R CA -0.355 55.307 56.100 -0.730 0.000 0.884 177 R CB 1.349 31.478 30.300 -0.285 0.000 1.173 177 R HN 0.553 nan 8.270 nan 0.000 0.464 178 C N 6.109 124.544 119.300 -1.441 0.000 2.653 178 C HA 0.288 4.748 4.460 -0.000 0.000 0.421 178 C C -1.885 172.882 174.990 -0.372 0.000 1.334 178 C CA -1.173 57.338 59.018 -0.845 0.000 1.885 178 C CB 0.017 27.276 27.740 -0.800 0.000 2.645 178 C HN 0.582 nan 8.230 nan 0.000 0.601 179 P HA 0.125 nan 4.420 nan 0.000 0.269 179 P C -0.687 176.595 177.300 -0.030 0.000 1.209 179 P CA 0.182 63.205 63.100 -0.129 0.000 0.776 179 P CB 0.184 31.935 31.700 0.085 0.000 0.876 180 F N 3.636 123.662 119.950 0.128 0.000 2.518 180 F HA 0.092 4.619 4.527 -0.000 0.000 0.359 180 F C -0.653 175.245 175.800 0.163 0.000 1.118 180 F CA -1.667 56.373 58.000 0.066 0.000 1.287 180 F CB -0.842 38.145 39.000 -0.020 0.000 1.132 180 F HN 0.379 nan 8.300 nan 0.000 0.587 181 P HA -0.207 nan 4.420 nan 0.000 0.216 181 P C 0.760 178.164 177.300 0.173 0.000 1.150 181 P CA 1.809 64.975 63.100 0.109 0.000 0.837 181 P CB -0.022 31.671 31.700 -0.013 0.000 0.786 182 D N -0.662 119.840 120.400 0.171 0.000 2.363 182 D HA -0.115 4.525 4.640 -0.000 0.000 0.226 182 D C 1.108 177.519 176.300 0.185 0.000 1.020 182 D CA 0.527 54.612 54.000 0.142 0.000 0.892 182 D CB -0.432 40.418 40.800 0.083 0.000 0.900 182 D HN 0.327 nan 8.370 nan 0.000 0.531 183 Q N -0.495 119.465 119.800 0.267 0.000 2.110 183 Q HA 0.098 4.438 4.340 -0.000 0.000 0.232 183 Q C -0.238 175.920 176.000 0.263 0.000 0.810 183 Q CA -0.552 55.390 55.803 0.233 0.000 1.083 183 Q CB 0.701 29.585 28.738 0.244 0.000 1.193 183 Q HN 0.319 nan 8.270 nan 0.000 0.471 184 W N 1.014 122.358 121.300 0.074 0.000 2.170 184 W HA -0.013 4.647 4.660 -0.000 0.000 0.342 184 W C 0.008 176.564 176.519 0.062 0.000 1.294 184 W CA 0.378 57.768 57.345 0.076 0.000 1.246 184 W CB 0.606 30.113 29.460 0.080 0.000 1.156 184 W HN 0.164 nan 8.180 nan 0.000 0.572 185 I N 2.041 122.349 120.570 -0.436 0.000 4.083 185 I HA 0.102 4.272 4.170 -0.000 0.000 0.240 185 I C 0.003 175.931 176.117 -0.315 0.000 1.088 185 I CA 0.826 61.955 61.300 -0.284 0.000 1.651 185 I CB -0.300 37.527 38.000 -0.289 0.000 1.573 185 I HN 0.295 nan 8.210 nan 0.000 0.451 186 K N 0.307 120.405 120.400 -0.503 0.000 2.499 186 K HA 0.441 4.761 4.320 -0.000 0.000 0.277 186 K C -1.682 174.822 176.600 -0.160 0.000 1.025 186 K CA -0.811 55.357 56.287 -0.198 0.000 0.900 186 K CB 1.362 33.832 32.500 -0.050 0.000 1.494 186 K HN -0.237 nan 8.250 nan 0.000 0.442 187 D N 0.625 121.122 120.400 0.160 0.000 2.341 187 D HA 0.410 5.050 4.640 -0.000 0.000 0.245 187 D C -0.546 175.913 176.300 0.264 0.000 1.106 187 D CA 0.118 54.268 54.000 0.250 0.000 0.905 187 D CB 0.432 41.341 40.800 0.181 0.000 1.202 187 D HN 0.429 nan 8.370 nan 0.000 0.426 188 F N -0.886 119.056 119.950 -0.014 0.000 2.706 188 F HA 0.656 5.183 4.527 -0.000 0.000 0.328 188 F C -1.484 174.235 175.800 -0.135 0.000 1.123 188 F CA -1.353 56.660 58.000 0.023 0.000 0.978 188 F CB 0.781 39.806 39.000 0.041 0.000 1.404 188 F HN 0.107 nan 8.300 nan 0.000 0.497 189 Y N 1.935 122.321 120.300 0.143 0.000 2.409 189 Y HA 0.707 5.257 4.550 -0.000 0.000 0.343 189 Y C 0.008 175.901 175.900 -0.012 0.000 0.973 189 Y CA -1.240 56.852 58.100 -0.013 0.000 1.064 189 Y CB 1.974 40.445 38.460 0.018 0.000 1.207 189 Y HN 0.754 nan 8.280 nan 0.000 0.452 190 I N 0.258 120.796 120.570 -0.053 0.000 3.002 190 I HA 0.778 4.948 4.170 -0.000 0.000 0.310 190 I C -3.042 173.020 176.117 -0.091 0.000 1.087 190 I CA -3.192 58.020 61.300 -0.146 0.000 1.017 190 I CB 2.526 40.206 38.000 -0.535 0.000 1.226 190 I HN 0.258 nan 8.210 nan 0.000 0.443 191 P HA 0.007 nan 4.420 nan 0.000 0.267 191 P C -0.832 176.444 177.300 -0.039 0.000 1.200 191 P CA 0.283 63.405 63.100 0.037 0.000 0.772 191 P CB 0.206 31.976 31.700 0.116 0.000 0.855 192 H N 1.875 120.909 119.070 -0.060 0.000 2.790 192 H HA 0.452 5.008 4.556 -0.000 0.000 0.358 192 H C 0.215 175.458 175.328 -0.142 0.000 1.103 192 H CA 0.955 56.946 56.048 -0.095 0.000 1.426 192 H CB 0.072 29.799 29.762 -0.058 0.000 1.424 192 H HN 0.637 nan 8.280 nan 0.000 0.599 193 G N 3.565 111.943 108.800 -0.703 0.000 2.313 193 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.296 193 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.296 193 G C -1.441 173.250 174.900 -0.348 0.000 1.356 193 G CA -0.962 43.888 45.100 -0.417 0.000 0.833 193 G HN 0.683 nan 8.290 nan 0.000 0.552 194 N N 0.403 118.988 118.700 -0.191 0.000 2.499 194 N HA 0.346 5.086 4.740 -0.000 0.000 0.281 194 N C -0.107 175.467 175.510 0.105 0.000 1.098 194 N CA -0.093 52.888 53.050 -0.115 0.000 0.979 194 N CB 1.352 39.645 38.487 -0.322 0.000 1.121 194 N HN 0.379 nan 8.380 nan 0.000 0.466 198 Q N 3.284 123.171 119.800 0.144 0.000 2.357 198 Q HA 0.538 4.878 4.340 -0.000 0.000 0.266 198 Q C -2.358 173.668 176.000 0.043 0.000 1.021 198 Q CA -1.675 54.160 55.803 0.054 0.000 0.784 198 Q CB 2.332 31.103 28.738 0.055 0.000 1.243 198 Q HN 0.269 nan 8.270 nan 0.000 0.465 199 P HA 0.134 nan 4.420 nan 0.000 0.277 199 P C -0.385 176.875 177.300 -0.067 0.000 1.240 199 P CA -0.178 62.830 63.100 -0.153 0.000 0.798 199 P CB 0.509 31.964 31.700 -0.410 0.000 0.979 200 F N -2.600 117.339 119.950 -0.018 0.000 2.884 200 F HA -0.224 4.303 4.527 -0.000 0.000 0.294 200 F C 0.966 176.750 175.800 -0.026 0.000 0.723 200 F CA 0.699 58.674 58.000 -0.042 0.000 1.294 200 F CB -2.406 36.538 39.000 -0.093 0.000 1.551 200 F HN 0.418 nan 8.300 nan 0.000 0.363 201 A N -0.458 122.414 122.820 0.086 0.000 2.313 201 A HA 0.641 4.961 4.320 -0.000 0.000 0.261 201 A C -1.875 175.735 177.584 0.044 0.000 1.090 201 A CA -1.191 50.885 52.037 0.066 0.000 0.807 201 A CB -0.002 19.029 19.000 0.051 0.000 1.055 201 A HN -0.013 nan 8.150 nan 0.000 0.492 202 P HA 0.038 nan 4.420 nan 0.000 0.266 202 P C 0.907 178.192 177.300 -0.025 0.000 1.193 202 P CA 0.417 63.536 63.100 0.032 0.000 0.770 202 P CB 0.482 32.218 31.700 0.060 0.000 0.836 203 S N 1.178 116.823 115.700 -0.091 0.000 2.414 203 S HA -0.242 4.228 4.470 -0.000 0.000 0.241 203 S C 0.743 174.977 174.600 -0.609 0.000 1.079 203 S CA 1.885 59.877 58.200 -0.347 0.000 1.087 203 S CB -0.827 62.160 63.200 -0.355 0.000 0.927 203 S HN 0.557 nan 8.310 nan 0.000 0.456 204 Y N 0.213 120.564 120.300 0.086 0.000 2.715 204 Y HA 0.464 5.014 4.550 0.000 0.000 0.255 204 Y C 0.545 176.529 175.900 0.141 0.000 1.139 204 Y CA -0.791 57.390 58.100 0.135 0.000 1.151 204 Y CB 0.136 38.723 38.460 0.212 0.000 1.201 204 Y HN 0.062 nan 8.280 nan 0.000 0.556 205 S N 0.919 116.722 115.700 0.171 0.000 2.564 205 S HA 0.538 5.008 4.470 -0.000 0.000 0.278 205 S C 0.989 175.662 174.600 0.123 0.000 1.333 205 S CA 0.227 58.511 58.200 0.140 0.000 1.048 205 S CB 0.976 64.228 63.200 0.087 0.000 0.900 205 S HN 0.425 nan 8.310 nan 0.000 0.505 206 A N 3.735 126.614 122.820 0.098 0.000 2.574 206 A HA 0.336 4.656 4.320 -0.000 0.000 0.283 206 A C 0.564 178.100 177.584 -0.081 0.000 1.270 206 A CA -0.455 51.611 52.037 0.048 0.000 0.945 206 A CB -0.163 18.874 19.000 0.061 0.000 1.127 206 A HN 0.868 nan 8.150 nan 0.000 0.522 210 L N 4.941 126.224 121.223 0.099 0.000 2.342 210 L HA 0.458 4.798 4.340 -0.000 0.000 0.285 210 L C -1.005 175.820 176.870 -0.075 0.000 1.095 210 L CA 0.294 55.130 54.840 -0.006 0.000 0.843 210 L CB 0.195 42.159 42.059 -0.158 0.000 1.201 210 L HN 0.569 nan 8.230 nan 0.000 0.445 211 L N 4.936 126.143 121.223 -0.027 0.000 2.275 211 L HA 0.571 4.911 4.340 -0.000 0.000 0.288 211 L C 0.016 176.854 176.870 -0.053 0.000 1.046 211 L CA -0.307 54.514 54.840 -0.032 0.000 0.805 211 L CB 1.195 43.343 42.059 0.148 0.000 1.193 211 L HN 0.610 nan 8.230 nan 0.000 0.426 212 S N 4.137 119.794 115.700 -0.071 0.000 2.541 212 S HA 0.658 5.128 4.470 -0.000 0.000 0.280 212 S C -0.743 173.696 174.600 -0.268 0.000 1.112 212 S CA -0.592 57.460 58.200 -0.246 0.000 0.925 212 S CB 2.433 65.339 63.200 -0.489 0.000 1.067 212 S HN 0.284 nan 8.310 nan 0.000 0.479 213 I N 3.036 123.422 120.570 -0.306 0.000 2.410 213 I HA 0.348 4.518 4.170 -0.000 0.000 0.286 213 I C -0.971 174.980 176.117 -0.275 0.000 1.009 213 I CA -0.705 60.476 61.300 -0.198 0.000 1.111 213 I CB 0.598 38.526 38.000 -0.119 0.000 1.262 213 I HN 0.633 nan 8.210 nan 0.000 0.443 214 Y N 4.628 124.943 120.300 0.025 0.000 2.300 214 Y HA 0.280 4.830 4.550 -0.000 0.000 0.328 214 Y C 1.716 177.614 175.900 -0.003 0.000 1.270 214 Y CA 0.183 58.291 58.100 0.013 0.000 1.352 214 Y CB 0.825 39.293 38.460 0.014 0.000 1.286 214 Y HN 0.515 nan 8.280 nan 0.000 0.536 215 T N 0.136 114.788 114.554 0.163 0.000 3.074 215 T HA 0.281 4.631 4.350 -0.000 0.000 0.181 215 T C 1.199 175.947 174.700 0.079 0.000 0.714 215 T CA 0.553 62.699 62.100 0.076 0.000 2.341 215 T CB -0.397 68.492 68.868 0.036 0.000 2.346 215 T HN 0.877 nan 8.240 nan 0.000 0.391 216 G N -0.330 108.501 108.800 0.052 0.000 3.941 216 G HA2 0.310 4.270 3.960 -0.000 0.000 0.222 216 G HA3 0.310 4.270 3.960 -0.000 0.000 0.222 216 G C 0.266 175.174 174.900 0.013 0.000 1.118 216 G CA -0.161 44.957 45.100 0.030 0.000 0.880 216 G HN 0.447 nan 8.290 nan 0.000 0.546 217 E N 1.106 121.316 120.200 0.017 0.000 4.027 217 E HA 0.235 4.585 4.350 -0.000 0.000 0.301 217 E C 0.867 177.470 176.600 0.005 0.000 0.824 217 E CA -0.428 55.973 56.400 0.001 0.000 1.453 217 E CB -0.571 29.127 29.700 -0.002 0.000 2.320 217 E HN 0.395 nan 8.360 nan 0.000 0.484 221 L N 3.026 124.314 121.223 0.108 0.000 2.410 221 L HA 0.301 4.641 4.340 -0.000 0.000 0.273 221 L C 0.756 177.774 176.870 0.246 0.000 1.144 221 L CA 0.209 55.146 54.840 0.162 0.000 0.863 221 L CB 1.173 43.309 42.059 0.128 0.000 1.140 221 L HN 0.498 nan 8.230 nan 0.000 0.463 222 T N 1.039 115.706 114.554 0.188 0.000 2.918 222 T HA 0.441 4.791 4.350 -0.000 0.000 0.286 222 T C -0.222 174.398 174.700 -0.134 0.000 1.026 222 T CA -1.024 61.135 62.100 0.100 0.000 1.031 222 T CB 2.105 70.983 68.868 0.018 0.000 1.046 222 T HN 0.547 nan 8.240 nan 0.000 0.479 223 R N 0.968 121.234 120.500 -0.391 0.000 2.441 223 R HA 0.580 4.920 4.340 -0.000 0.000 0.284 223 R C -0.905 175.089 176.300 -0.511 0.000 1.070 223 R CA -0.664 54.899 56.100 -0.896 0.000 1.047 223 R CB 1.002 30.828 30.300 -0.789 0.000 1.016 223 R HN 0.598 nan 8.270 nan 0.000 0.477 224 V N 4.743 124.300 119.914 -0.594 0.000 2.448 224 V HA 0.472 4.592 4.120 -0.000 0.000 0.295 224 V C -0.385 175.619 176.094 -0.150 0.000 1.025 224 V CA -0.152 61.915 62.300 -0.389 0.000 0.859 224 V CB 1.695 33.145 31.823 -0.622 0.000 0.988 224 V HN 1.051 nan 8.190 nan 0.000 0.431 225 T N 2.632 117.157 114.554 -0.048 0.000 2.938 225 T HA 0.391 4.741 4.350 -0.000 0.000 0.285 225 T C 0.917 175.327 174.700 -0.483 0.000 1.028 225 T CA -0.205 61.892 62.100 -0.005 0.000 1.005 225 T CB 1.554 70.372 68.868 -0.083 0.000 1.157 225 T HN 0.706 nan 8.240 nan 0.000 0.550 226 K N 0.055 119.896 120.400 -0.932 0.000 2.148 226 K HA -0.114 4.206 4.320 -0.000 0.000 0.204 226 K C 2.348 178.522 176.600 -0.710 0.000 1.050 226 K CA 1.494 56.806 56.287 -1.624 0.000 0.942 226 K CB -0.416 31.257 32.500 -1.378 0.000 0.724 226 K HN 0.596 nan 8.250 nan 0.000 0.446 227 S N 0.741 116.195 115.700 -0.410 0.000 2.383 227 S HA -0.143 4.327 4.470 -0.000 0.000 0.227 227 S C 1.459 175.932 174.600 -0.211 0.000 1.026 227 S CA 1.449 59.503 58.200 -0.242 0.000 0.981 227 S CB -0.250 62.853 63.200 -0.161 0.000 0.818 227 S HN 0.331 nan 8.310 nan 0.000 0.472 228 D N 1.528 121.801 120.400 -0.213 0.000 2.144 228 D HA 0.036 4.676 4.640 -0.000 0.000 0.200 228 D C 2.277 178.526 176.300 -0.085 0.000 0.978 228 D CA 1.231 55.129 54.000 -0.170 0.000 0.833 228 D CB -0.506 40.238 40.800 -0.093 0.000 0.961 228 D HN 0.566 nan 8.370 nan 0.000 0.470 229 A N 0.792 123.541 122.820 -0.118 0.000 1.972 229 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 229 A C 2.521 180.115 177.584 0.015 0.000 1.169 229 A CA 1.056 53.094 52.037 0.002 0.000 0.635 229 A CB -0.558 18.265 19.000 -0.295 0.000 0.810 229 A HN 0.137 nan 8.150 nan 0.000 0.446 230 V N 0.877 120.738 119.914 -0.089 0.000 2.323 230 V HA -0.229 3.891 4.120 -0.000 0.000 0.244 230 V C 2.518 178.622 176.094 0.016 0.000 1.041 230 V CA 1.947 64.225 62.300 -0.038 0.000 1.025 230 V CB -0.942 30.831 31.823 -0.082 0.000 0.656 230 V HN 0.737 nan 8.190 nan 0.000 0.451 231 N N -0.284 118.401 118.700 -0.025 0.000 2.069 231 N HA -0.241 4.499 4.740 -0.000 0.000 0.191 231 N C 1.962 177.556 175.510 0.140 0.000 1.031 231 N CA 2.013 55.068 53.050 0.009 0.000 0.852 231 N CB -0.271 38.176 38.487 -0.067 0.000 1.018 231 N HN 0.468 nan 8.380 nan 0.000 0.423 232 Y N 1.656 122.030 120.300 0.124 0.000 2.053 232 Y HA -0.205 4.345 4.550 -0.000 0.000 0.277 232 Y C 2.751 178.735 175.900 0.139 0.000 1.159 232 Y CA 1.845 59.980 58.100 0.059 0.000 1.125 232 Y CB -0.909 37.435 38.460 -0.193 0.000 0.969 232 Y HN 0.269 nan 8.280 nan 0.000 0.492 233 E N 0.113 120.464 120.200 0.253 0.000 2.085 233 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 233 E C 2.082 178.823 176.600 0.234 0.000 0.994 233 E CA 1.410 57.920 56.400 0.183 0.000 0.801 233 E CB 0.050 29.800 29.700 0.084 0.000 0.743 233 E HN 0.353 nan 8.360 nan 0.000 0.453 234 K N 0.941 121.463 120.400 0.203 0.000 1.965 234 K HA -0.088 4.232 4.320 -0.000 0.000 0.214 234 K C 1.259 178.009 176.600 0.250 0.000 1.046 234 K CA 0.791 57.204 56.287 0.210 0.000 0.944 234 K CB -0.390 32.178 32.500 0.112 0.000 0.726 234 K HN 0.020 nan 8.250 nan 0.000 0.441 238 Y N 1.030 121.336 120.300 0.012 0.000 2.242 238 Y HA -0.093 4.457 4.550 -0.000 0.000 0.291 238 Y C 1.992 177.770 175.900 -0.204 0.000 1.137 238 Y CA 2.344 60.371 58.100 -0.121 0.000 1.181 238 Y CB -0.338 38.071 38.460 -0.086 0.000 0.989 238 Y HN 0.258 nan 8.280 nan 0.000 0.527 239 L N 0.969 122.015 121.223 -0.295 0.000 1.988 239 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 239 L C 1.965 178.597 176.870 -0.396 0.000 1.071 239 L CA 2.087 56.681 54.840 -0.410 0.000 0.744 239 L CB -1.130 40.796 42.059 -0.222 0.000 0.893 239 L HN 0.176 nan 8.230 nan 0.000 0.433 240 N N -0.096 118.458 118.700 -0.242 0.000 2.120 240 N HA -0.215 4.525 4.740 -0.000 0.000 0.188 240 N C 1.872 177.189 175.510 -0.322 0.000 1.024 240 N CA 1.455 54.356 53.050 -0.248 0.000 0.852 240 N CB -0.262 38.169 38.487 -0.092 0.000 1.003 240 N HN 0.279 nan 8.380 nan 0.000 0.424 241 K N 0.436 120.615 120.400 -0.367 0.000 2.076 241 K HA 0.120 4.440 4.320 -0.000 0.000 0.204 241 K C 1.675 178.061 176.600 -0.355 0.000 1.051 241 K CA 0.650 56.717 56.287 -0.365 0.000 0.949 241 K CB 0.005 32.012 32.500 -0.821 0.000 0.726 241 K HN -0.031 nan 8.250 nan 0.000 0.443 242 I N -0.232 120.032 120.570 -0.511 0.000 2.731 242 I HA -0.070 4.100 4.170 -0.000 0.000 0.235 242 I C 2.145 177.987 176.117 -0.458 0.000 1.064 242 I CA 0.597 61.607 61.300 -0.482 0.000 1.439 242 I CB -1.107 36.476 38.000 -0.696 0.000 1.255 242 I HN -0.118 nan 8.210 nan 0.000 0.446 243 V N 1.787 121.327 119.914 -0.624 0.000 2.231 243 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 243 V C 2.622 178.349 176.094 -0.612 0.000 1.054 243 V CA 2.004 63.973 62.300 -0.551 0.000 1.015 243 V CB -0.977 30.505 31.823 -0.569 0.000 0.638 243 V HN 0.388 nan 8.190 nan 0.000 0.444 244 R N 0.357 120.503 120.500 -0.589 0.000 2.211 244 R HA -0.123 4.217 4.340 -0.000 0.000 0.240 244 R C 1.425 177.608 176.300 -0.195 0.000 1.144 244 R CA 1.191 57.045 56.100 -0.410 0.000 0.992 244 R CB -0.396 29.733 30.300 -0.284 0.000 0.869 244 R HN 0.520 nan 8.270 nan 0.000 0.462 245 N N 0.775 119.353 118.700 -0.202 0.000 2.322 245 N HA 0.020 4.760 4.740 -0.000 0.000 0.216 245 N C -0.435 175.036 175.510 -0.065 0.000 1.144 245 N CA 0.479 53.464 53.050 -0.107 0.000 0.830 245 N CB 0.449 38.870 38.487 -0.110 0.000 1.034 245 N HN 0.073 nan 8.380 nan 0.000 0.484 246 K N -0.009 120.358 120.400 -0.055 0.000 2.211 246 K HA 0.457 4.777 4.320 -0.000 0.000 0.237 246 K C -0.304 176.326 176.600 0.050 0.000 1.002 246 K CA -0.794 55.484 56.287 -0.016 0.000 0.885 246 K CB 1.948 34.424 32.500 -0.040 0.000 1.136 246 K HN -0.334 nan 8.250 nan 0.000 0.448 247 V N 1.570 121.501 119.914 0.029 0.000 2.448 247 V HA 0.174 4.294 4.120 -0.000 0.000 0.295 247 V C -0.466 175.621 176.094 -0.011 0.000 1.025 247 V CA -0.890 61.433 62.300 0.038 0.000 0.859 247 V CB 1.869 33.706 31.823 0.024 0.000 0.988 247 V HN 0.393 nan 8.190 nan 0.000 0.431 248 V N 6.990 126.873 119.914 -0.051 0.000 2.313 248 V HA 0.047 4.167 4.120 -0.000 0.000 0.252 248 V C 1.349 177.364 176.094 -0.131 0.000 1.112 248 V CA 0.198 62.366 62.300 -0.220 0.000 0.984 248 V CB 0.843 32.246 31.823 -0.701 0.000 1.157 248 V HN 0.871 nan 8.190 nan 0.000 0.493 249 V N 1.972 121.834 119.914 -0.087 0.000 2.688 249 V HA -0.192 3.928 4.120 -0.000 0.000 0.256 249 V C 1.712 177.779 176.094 -0.046 0.000 1.084 249 V CA 2.025 64.294 62.300 -0.051 0.000 1.103 249 V CB -0.835 30.965 31.823 -0.040 0.000 0.688 249 V HN 0.936 nan 8.190 nan 0.000 0.480 250 N N -0.682 117.975 118.700 -0.071 0.000 2.314 250 N HA 0.045 4.785 4.740 -0.000 0.000 0.200 250 N C 0.039 175.570 175.510 0.035 0.000 1.135 250 N CA -0.275 52.758 53.050 -0.029 0.000 0.835 250 N CB 0.061 38.531 38.487 -0.030 0.000 0.989 250 N HN 0.573 nan 8.380 nan 0.000 0.478 251 F N 2.287 122.121 119.950 -0.193 0.000 2.313 251 F HA 0.293 4.820 4.527 0.000 0.000 0.369 251 F C -0.381 175.391 175.800 -0.047 0.000 1.109 251 F CA -2.222 55.690 58.000 -0.146 0.000 1.132 251 F CB 0.502 39.336 39.000 -0.277 0.000 1.291 251 F HN -0.160 nan 8.300 nan 0.000 0.496 252 D N 5.458 125.745 120.400 -0.188 0.000 2.416 252 D HA 0.140 4.780 4.640 -0.000 0.000 0.240 252 D C -1.543 174.537 176.300 -0.366 0.000 1.250 252 D CA 0.774 54.640 54.000 -0.224 0.000 0.967 252 D CB -0.377 40.368 40.800 -0.092 0.000 1.059 252 D HN 0.455 nan 8.370 nan 0.000 0.512 253 Y N 2.495 122.384 120.300 -0.685 0.000 2.592 253 Y HA 0.271 4.821 4.550 0.000 0.000 0.334 253 Y C -2.021 173.640 175.900 -0.397 0.000 1.136 253 Y CA -1.924 55.779 58.100 -0.662 0.000 1.042 253 Y CB 1.548 39.199 38.460 -1.348 0.000 1.325 253 Y HN 0.146 nan 8.280 nan 0.000 0.457 254 P HA -0.153 nan 4.420 nan 0.000 0.217 254 P C -0.448 176.678 177.300 -0.290 0.000 1.151 254 P CA 1.572 64.418 63.100 -0.423 0.000 0.849 254 P CB 0.265 31.660 31.700 -0.509 0.000 0.787 255 N N -0.711 117.852 118.700 -0.228 0.000 2.442 255 N HA 0.099 4.839 4.740 -0.000 0.000 0.274 255 N C -0.019 175.545 175.510 0.091 0.000 1.002 255 N CA -0.128 52.806 53.050 -0.193 0.000 0.910 255 N CB 1.154 39.240 38.487 -0.670 0.000 1.244 255 N HN -0.026 nan 8.380 nan 0.000 0.492 256 Q N 0.891 120.744 119.800 0.087 0.000 2.320 256 Q HA 0.092 4.432 4.340 -0.000 0.000 0.201 256 Q C -0.440 175.734 176.000 0.290 0.000 0.910 256 Q CA -0.067 55.899 55.803 0.271 0.000 0.946 256 Q CB 0.503 29.305 28.738 0.108 0.000 1.062 256 Q HN 0.544 nan 8.270 nan 0.000 0.503 257 E N 0.064 120.420 120.200 0.259 0.000 2.481 257 E HA -0.155 4.195 4.350 -0.000 0.000 0.263 257 E C 0.210 177.021 176.600 0.352 0.000 0.992 257 E CA 0.136 56.722 56.400 0.310 0.000 0.938 257 E CB 0.329 30.302 29.700 0.454 0.000 0.933 257 E HN 0.183 nan 8.360 nan 0.000 0.453 258 Y N 3.236 123.618 120.300 0.135 0.000 2.207 258 Y HA -0.284 4.266 4.550 0.000 0.000 0.287 258 Y C 1.446 177.398 175.900 0.087 0.000 1.156 258 Y CA 2.109 60.260 58.100 0.084 0.000 1.182 258 Y CB 0.172 38.634 38.460 0.003 0.000 0.979 258 Y HN 0.624 nan 8.280 nan 0.000 0.521 259 D N -0.817 119.644 120.400 0.102 0.000 2.221 259 D HA -0.201 4.439 4.640 -0.000 0.000 0.204 259 D C 1.650 177.724 176.300 -0.377 0.000 0.982 259 D CA 1.503 55.315 54.000 -0.313 0.000 0.857 259 D CB -0.337 40.017 40.800 -0.744 0.000 0.934 259 D HN 0.487 nan 8.370 nan 0.000 0.475 260 Y N -1.003 119.312 120.300 0.024 0.000 2.420 260 Y HA -0.000 4.550 4.550 -0.000 0.000 0.292 260 Y C 1.929 177.867 175.900 0.064 0.000 1.119 260 Y CA 0.031 58.287 58.100 0.260 0.000 1.229 260 Y CB -0.380 38.400 38.460 0.532 0.000 1.026 260 Y HN -0.080 nan 8.280 nan 0.000 0.554 261 F N 0.337 120.080 119.950 -0.344 0.000 2.075 261 F HA -0.116 4.411 4.527 -0.000 0.000 0.297 261 F C 1.793 177.259 175.800 -0.557 0.000 1.113 261 F CA 1.102 58.448 58.000 -1.089 0.000 1.218 261 F CB -1.020 37.310 39.000 -1.116 0.000 0.984 261 F HN 0.085 nan 8.300 nan 0.000 0.472 268 R N 1.096 121.410 120.500 -0.310 0.000 2.241 268 R HA -0.091 4.249 4.340 -0.000 0.000 0.224 268 R C 1.502 177.687 176.300 -0.191 0.000 1.101 268 R CA 1.876 57.778 56.100 -0.331 0.000 0.995 268 R CB -0.603 29.429 30.300 -0.447 0.000 0.870 268 R HN 0.442 nan 8.270 nan 0.000 0.463 269 T N -2.048 112.447 114.554 -0.097 0.000 3.065 269 T HA 0.200 4.550 4.350 -0.000 0.000 0.252 269 T C 0.887 175.466 174.700 -0.202 0.000 1.099 269 T CA -0.224 61.818 62.100 -0.097 0.000 1.063 269 T CB 0.052 68.975 68.868 0.092 0.000 0.948 269 T HN -0.012 nan 8.240 nan 0.000 0.506 270 V N 1.885 121.741 119.914 -0.097 0.000 2.924 270 V HA 0.253 4.373 4.120 -0.000 0.000 0.305 270 V C -0.151 175.896 176.094 -0.079 0.000 1.073 270 V CA -0.658 61.629 62.300 -0.021 0.000 1.098 270 V CB -0.019 31.821 31.823 0.028 0.000 1.000 270 V HN 0.372 nan 8.190 nan 0.000 0.484 271 Y N 1.156 121.592 120.300 0.228 0.000 2.419 271 Y HA 0.600 5.150 4.550 -0.000 0.000 0.328 271 Y C 0.344 176.382 175.900 0.230 0.000 1.162 271 Y CA -0.333 57.885 58.100 0.197 0.000 1.174 271 Y CB 1.663 40.223 38.460 0.167 0.000 1.228 271 Y HN 0.588 nan 8.280 nan 0.000 0.473 272 C N 1.987 121.503 119.300 0.359 0.000 2.783 272 C HA 0.242 4.702 4.460 -0.000 0.000 0.312 272 C C 0.978 176.061 174.990 0.156 0.000 1.182 272 C CA -1.054 58.134 59.018 0.282 0.000 1.432 272 C CB 1.647 29.633 27.740 0.410 0.000 1.933 272 C HN 0.919 nan 8.230 nan 0.000 0.473 273 N N 0.884 119.629 118.700 0.074 0.000 2.250 273 N HA -0.039 4.701 4.740 -0.000 0.000 0.181 273 N C 0.505 175.968 175.510 -0.078 0.000 1.017 273 N CA 0.694 53.743 53.050 -0.001 0.000 0.866 273 N CB 0.086 38.564 38.487 -0.015 0.000 0.985 273 N HN 0.615 nan 8.380 nan 0.000 0.429 274 K N 1.725 122.037 120.400 -0.146 0.000 2.350 274 K HA 0.071 4.391 4.320 -0.000 0.000 0.279 274 K C -0.569 175.647 176.600 -0.640 0.000 1.027 274 K CA 0.230 56.257 56.287 -0.433 0.000 0.969 274 K CB 0.582 32.691 32.500 -0.652 0.000 0.954 274 K HN -0.097 nan 8.250 nan 0.000 0.474 275 T N 4.178 118.346 114.554 -0.642 0.000 2.882 275 T HA 0.427 4.777 4.350 -0.000 0.000 0.287 275 T C -0.722 173.499 174.700 -0.798 0.000 0.992 275 T CA -0.284 61.515 62.100 -0.501 0.000 1.076 275 T CB 0.271 68.994 68.868 -0.241 0.000 0.961 275 T HN 0.311 nan 8.240 nan 0.000 0.490 276 F N 1.417 121.337 119.950 -0.050 0.000 2.576 276 F HA 0.424 4.951 4.527 0.000 0.000 0.313 276 F C -1.560 174.234 175.800 -0.011 0.000 1.078 276 F CA -2.241 55.736 58.000 -0.038 0.000 0.921 276 F CB 0.999 39.981 39.000 -0.030 0.000 1.232 276 F HN 0.375 nan 8.300 nan 0.000 0.459 277 P HA -0.040 nan 4.420 nan 0.000 0.211 277 P C 0.217 177.584 177.300 0.111 0.000 1.179 277 P CA 1.314 64.478 63.100 0.106 0.000 0.910 277 P CB -0.094 31.659 31.700 0.088 0.000 0.785 278 T N -4.582 110.046 114.554 0.123 0.000 2.948 278 T HA 0.346 4.696 4.350 -0.000 0.000 0.285 278 T C 1.222 175.979 174.700 0.095 0.000 1.019 278 T CA 0.032 62.192 62.100 0.101 0.000 1.013 278 T CB 1.076 70.001 68.868 0.094 0.000 1.117 278 T HN 0.129 nan 8.240 nan 0.000 0.533 279 T N -1.491 113.106 114.554 0.071 0.000 2.904 279 T HA -0.052 4.298 4.350 -0.000 0.000 0.267 279 T C 1.718 176.418 174.700 -0.001 0.000 1.059 279 T CA 0.923 63.029 62.100 0.009 0.000 1.137 279 T CB -0.432 68.430 68.868 -0.011 0.000 0.879 279 T HN 0.706 nan 8.240 nan 0.000 0.467 280 K N 1.379 121.869 120.400 0.149 0.000 2.280 280 K HA 0.078 4.398 4.320 -0.000 0.000 0.202 280 K C 2.393 179.076 176.600 0.139 0.000 1.047 280 K CA 0.988 57.438 56.287 0.272 0.000 0.942 280 K CB -0.459 32.221 32.500 0.300 0.000 0.739 280 K HN 0.459 nan 8.250 nan 0.000 0.457 281 A N 1.177 124.019 122.820 0.036 0.000 1.930 281 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 281 A C 1.979 179.322 177.584 -0.403 0.000 1.176 281 A CA 1.193 53.209 52.037 -0.035 0.000 0.632 281 A CB -0.295 18.768 19.000 0.105 0.000 0.819 281 A HN 0.305 nan 8.150 nan 0.000 0.445 282 K N -0.039 120.000 120.400 -0.601 0.000 2.025 282 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 282 K C 1.800 178.155 176.600 -0.408 0.000 1.049 282 K CA 1.656 57.343 56.287 -1.001 0.000 0.933 282 K CB -0.254 31.973 32.500 -0.454 0.000 0.714 282 K HN 0.209 nan 8.250 nan 0.000 0.438 283 V N 1.882 121.653 119.914 -0.239 0.000 2.343 283 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 283 V C 2.363 178.493 176.094 0.060 0.000 1.051 283 V CA 1.616 63.832 62.300 -0.139 0.000 1.036 283 V CB -0.418 31.203 31.823 -0.337 0.000 0.654 283 V HN 0.330 nan 8.190 nan 0.000 0.451 284 L N -1.244 120.058 121.223 0.132 0.000 2.079 284 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 284 L C 2.372 179.280 176.870 0.064 0.000 1.081 284 L CA 1.871 56.786 54.840 0.124 0.000 0.752 284 L CB -0.557 41.539 42.059 0.061 0.000 0.896 284 L HN 0.374 nan 8.230 nan 0.000 0.433 285 F N 0.482 120.353 119.950 -0.133 0.000 2.084 285 F HA -0.211 4.316 4.527 0.000 0.000 0.296 285 F C 2.175 177.980 175.800 0.008 0.000 1.111 285 F CA 1.539 59.494 58.000 -0.074 0.000 1.224 285 F CB -0.231 38.649 39.000 -0.200 0.000 0.991 285 F HN -0.143 nan 8.300 nan 0.000 0.471 286 L N 0.069 121.276 121.223 -0.027 0.000 2.017 286 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 286 L C 2.667 179.510 176.870 -0.046 0.000 1.073 286 L CA 1.908 56.720 54.840 -0.046 0.000 0.745 286 L CB -1.023 41.059 42.059 0.039 0.000 0.894 286 L HN 0.285 nan 8.230 nan 0.000 0.432 287 Q N -0.141 119.663 119.800 0.007 0.000 2.061 287 Q HA -0.300 4.040 4.340 -0.000 0.000 0.204 287 Q C 2.338 178.338 176.000 0.001 0.000 0.984 287 Q CA 1.928 57.758 55.803 0.046 0.000 0.846 287 Q CB -0.200 28.561 28.738 0.039 0.000 0.902 287 Q HN 0.413 nan 8.270 nan 0.000 0.421 288 Q N 0.035 119.783 119.800 -0.088 0.000 2.084 288 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 288 Q C 2.108 178.094 176.000 -0.022 0.000 0.978 288 Q CA 1.964 57.722 55.803 -0.076 0.000 0.844 288 Q CB -0.380 28.302 28.738 -0.093 0.000 0.898 288 Q HN 0.374 nan 8.270 nan 0.000 0.426 289 S N -0.007 115.612 115.700 -0.134 0.000 2.356 289 S HA -0.089 4.381 4.470 -0.000 0.000 0.223 289 S C 2.108 176.786 174.600 0.129 0.000 1.032 289 S CA 1.173 59.341 58.200 -0.053 0.000 1.005 289 S CB -0.243 62.845 63.200 -0.186 0.000 0.867 289 S HN 0.451 nan 8.310 nan 0.000 0.449 290 I N 0.190 120.781 120.570 0.035 0.000 2.179 290 I HA -0.151 4.019 4.170 -0.000 0.000 0.242 290 I C 1.972 178.147 176.117 0.096 0.000 1.088 290 I CA 1.304 62.538 61.300 -0.110 0.000 1.357 290 I CB -0.436 37.473 38.000 -0.151 0.000 1.051 290 I HN 0.279 nan 8.210 nan 0.000 0.409 291 F N 0.740 120.651 119.950 -0.066 0.000 2.146 291 F HA -0.144 4.383 4.527 0.000 0.000 0.298 291 F C 2.698 178.492 175.800 -0.009 0.000 1.096 291 F CA 1.296 59.273 58.000 -0.037 0.000 1.275 291 F CB -0.755 38.235 39.000 -0.017 0.000 1.008 291 F HN -0.069 nan 8.300 nan 0.000 0.480 292 R N -0.544 120.077 120.500 0.203 0.000 2.105 292 R HA -0.233 4.107 4.340 -0.000 0.000 0.239 292 R C 2.338 178.691 176.300 0.089 0.000 1.135 292 R CA 1.718 57.888 56.100 0.116 0.000 0.967 292 R CB -0.669 29.691 30.300 0.099 0.000 0.861 292 R HN 0.323 nan 8.270 nan 0.000 0.442 293 F N 0.788 120.745 119.950 0.012 0.000 2.128 293 F HA -0.056 4.471 4.527 -0.000 0.000 0.295 293 F C 1.703 177.442 175.800 -0.101 0.000 1.100 293 F CA 1.231 59.234 58.000 0.005 0.000 1.260 293 F CB -0.079 39.000 39.000 0.132 0.000 1.009 293 F HN -0.053 nan 8.300 nan 0.000 0.476 294 L N 0.386 121.625 121.223 0.025 0.000 2.551 294 L HA -0.086 4.254 4.340 -0.000 0.000 0.228 294 L C 0.260 176.898 176.870 -0.387 0.000 1.153 294 L CA 0.674 55.393 54.840 -0.202 0.000 0.851 294 L CB -0.869 41.078 42.059 -0.187 0.000 0.959 294 L HN 0.292 nan 8.230 nan 0.000 0.451 295 N N 0.082 118.636 118.700 -0.245 0.000 2.780 295 N HA -0.177 4.563 4.740 -0.000 0.000 0.248 295 N C -0.547 174.918 175.510 -0.075 0.000 1.102 295 N CA 0.625 53.565 53.050 -0.184 0.000 0.697 295 N CB -1.321 36.986 38.487 -0.300 0.000 1.028 295 N HN 0.256 nan 8.380 nan 0.000 0.554 296 I N 1.252 121.795 120.570 -0.046 0.000 2.306 296 I HA 0.267 4.437 4.170 -0.000 0.000 0.288 296 I C -1.458 174.807 176.117 0.245 0.000 1.036 296 I CA -1.744 59.562 61.300 0.011 0.000 1.221 296 I CB 0.974 38.755 38.000 -0.365 0.000 1.385 296 I HN -0.056 nan 8.210 nan 0.000 0.472 297 P HA 0.000 nan 4.420 nan 0.000 0.216 297 P CA 0.000 63.216 63.100 0.193 0.000 0.800 297 P CB 0.000 31.775 31.700 0.125 0.000 0.726