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 2c8j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKKIGLLVM AYGTPYKEED IERYYTHIRR GRKPSPEMLE DLTERYRAIG DATA SEQUENCE GISPLATITL EQAKKLEKRL NEVQDEVEYH MYLGLKHIEP FIEDAVKEMH DATA SEQUENCE NDGIQDAIAL VLAPHYSTFS VKSYVGRAQE EAEKLGNLTI HGIDSWYKEP DATA SEQUENCE KFIQYWVDAV KSIYSGMSDA EREKAVLIVS AHSLPEKIIA MGDPYPDQLN DATA SEQUENCE ETADYIARGA EVANYAVGWQ SAGNTPDPWI GPDVQDLTRE LNEKYGYTSF DATA SEQUENCE VYAPVGFVAE HLEVLYDNDF ECKVVTDEIG AKYYRPEMPN ASDAFIDCLT DATA SEQUENCE DVVVKKKESV M VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 K N 3.306 123.697 120.400 -0.013 0.000 2.395 2 K HA 0.256 4.585 4.320 0.014 0.000 0.283 2 K C -0.207 176.377 176.600 -0.027 0.000 1.068 2 K CA -0.165 56.110 56.287 -0.020 0.000 1.039 2 K CB 0.420 32.917 32.500 -0.004 0.000 0.924 2 K HN 0.585 nan 8.250 nan 0.000 0.468 3 K N 3.992 124.359 120.400 -0.055 0.000 2.383 3 K HA -0.004 4.325 4.320 0.014 0.000 0.286 3 K C -0.502 176.052 176.600 -0.077 0.000 1.051 3 K CA -0.002 56.245 56.287 -0.065 0.000 0.974 3 K CB 0.454 32.906 32.500 -0.081 0.000 0.968 3 K HN 0.305 nan 8.250 nan 0.000 0.475 4 K N 5.301 125.667 120.400 -0.056 0.000 2.338 4 K HA 0.200 4.529 4.320 0.014 0.000 0.290 4 K C -0.369 176.190 176.600 -0.068 0.000 1.069 4 K CA 0.048 56.301 56.287 -0.056 0.000 0.941 4 K CB 0.488 32.892 32.500 -0.159 0.000 1.023 4 K HN 0.494 nan 8.250 nan 0.000 0.477 5 I N 1.970 122.509 120.570 -0.052 0.000 2.433 5 I HA 0.222 4.401 4.170 0.014 0.000 0.292 5 I C 0.723 176.924 176.117 0.140 0.000 1.001 5 I CA -0.854 60.428 61.300 -0.030 0.000 1.119 5 I CB 1.980 39.868 38.000 -0.186 0.000 1.289 5 I HN 0.599 nan 8.210 nan 0.000 0.438 6 G N 5.700 114.605 108.800 0.176 0.000 2.403 6 G HA2 0.430 4.398 3.960 0.014 0.000 0.259 6 G HA3 0.430 4.398 3.960 0.014 0.000 0.259 6 G C -0.966 174.130 174.900 0.327 0.000 1.244 6 G CA -0.268 45.015 45.100 0.306 0.000 0.849 6 G HN 0.423 nan 8.290 nan 0.000 0.532 7 L N 3.404 124.861 121.223 0.389 0.000 2.324 7 L HA 0.456 4.804 4.340 0.014 0.000 0.274 7 L C -0.606 176.418 176.870 0.257 0.000 1.012 7 L CA -0.963 54.044 54.840 0.277 0.000 0.859 7 L CB 1.417 43.596 42.059 0.200 0.000 1.224 7 L HN 0.375 nan 8.230 nan 0.000 0.429 8 L N 6.576 127.920 121.223 0.201 0.000 2.268 8 L HA 0.462 4.811 4.340 0.014 0.000 0.289 8 L C -0.819 176.121 176.870 0.117 0.000 1.064 8 L CA 0.091 55.035 54.840 0.173 0.000 0.824 8 L CB 0.966 43.103 42.059 0.130 0.000 1.202 8 L HN 0.352 nan 8.230 nan 0.000 0.433 9 V N 6.894 126.874 119.914 0.109 0.000 2.394 9 V HA 0.484 4.612 4.120 0.014 0.000 0.282 9 V C 0.363 176.500 176.094 0.073 0.000 1.031 9 V CA -0.342 61.998 62.300 0.066 0.000 0.881 9 V CB 1.284 33.135 31.823 0.047 0.000 0.982 9 V HN 0.759 nan 8.190 nan 0.000 0.451 10 M N 3.894 123.511 119.600 0.029 0.000 2.602 10 M HA 0.885 5.373 4.480 0.014 0.000 0.312 10 M C -0.310 175.938 176.300 -0.087 0.000 1.181 10 M CA -0.457 54.845 55.300 0.004 0.000 0.910 10 M CB 2.472 35.080 32.600 0.012 0.000 1.723 10 M HN 0.744 nan 8.290 nan 0.000 0.459 11 A N 0.505 123.351 122.820 0.043 0.000 2.557 11 A HA 0.471 4.799 4.320 0.014 0.000 0.292 11 A C -0.936 176.893 177.584 0.409 0.000 1.139 11 A CA -0.574 51.553 52.037 0.150 0.000 0.665 11 A CB 0.321 19.447 19.000 0.209 0.000 1.285 11 A HN 0.889 nan 8.150 nan 0.000 0.433 12 Y N 0.737 121.240 120.300 0.337 0.000 2.220 12 Y HA 0.343 4.901 4.550 0.013 0.000 0.291 12 Y C 1.337 177.416 175.900 0.299 0.000 1.129 12 Y CA 2.208 60.536 58.100 0.380 0.000 1.161 12 Y CB -0.035 38.666 38.460 0.402 0.000 0.997 12 Y HN 1.913 nan 8.280 nan 0.000 0.522 13 G N -0.407 108.599 108.800 0.344 0.000 2.662 13 G HA2 0.104 4.073 3.960 0.014 0.000 0.686 13 G HA3 0.104 4.073 3.960 0.014 0.000 0.686 13 G C -0.844 174.151 174.900 0.158 0.000 1.271 13 G CA -0.319 44.883 45.100 0.171 0.000 0.816 13 G HN 0.439 nan 8.290 nan 0.000 0.608 14 T N 1.177 115.579 114.554 -0.254 0.000 2.942 14 T HA 0.692 5.051 4.350 0.014 0.000 0.327 14 T C -2.945 171.219 174.700 -0.894 0.000 1.360 14 T CA -0.457 61.290 62.100 -0.589 0.000 1.055 14 T CB 2.027 70.661 68.868 -0.390 0.000 1.261 14 T HN 0.530 nan 8.240 nan 0.000 0.485 15 P HA 0.198 nan 4.420 nan 0.000 0.268 15 P C -0.187 176.772 177.300 -0.568 0.000 1.205 15 P CA 0.027 62.667 63.100 -0.767 0.000 0.771 15 P CB 0.271 31.564 31.700 -0.677 0.000 0.858 16 Y N 0.999 121.175 120.300 -0.206 0.000 2.269 16 Y HA 0.078 4.635 4.550 0.011 0.000 0.294 16 Y C 1.363 177.188 175.900 -0.126 0.000 1.120 16 Y CA 1.342 59.361 58.100 -0.136 0.000 1.159 16 Y CB -0.221 38.185 38.460 -0.090 0.000 1.024 16 Y HN 0.253 nan 8.280 nan 0.000 0.532 17 K N -1.368 119.051 120.400 0.031 0.000 2.279 17 K HA 0.464 4.792 4.320 0.014 0.000 0.238 17 K C 1.343 177.892 176.600 -0.084 0.000 1.084 17 K CA 0.412 56.688 56.287 -0.019 0.000 0.885 17 K CB 0.530 33.040 32.500 0.017 0.000 1.319 17 K HN -0.110 nan 8.250 nan 0.000 0.494 18 E N 0.877 121.040 120.200 -0.062 0.000 2.107 18 E HA -0.127 4.231 4.350 0.014 0.000 0.191 18 E C 0.989 177.572 176.600 -0.028 0.000 0.982 18 E CA 1.501 57.862 56.400 -0.066 0.000 0.809 18 E CB -0.641 29.041 29.700 -0.031 0.000 0.756 18 E HN 0.610 nan 8.360 nan 0.000 0.459 19 E N 0.476 120.674 120.200 -0.002 0.000 2.485 19 E HA -0.066 4.293 4.350 0.014 0.000 0.194 19 E C 0.035 176.657 176.600 0.037 0.000 1.098 19 E CA 0.754 57.168 56.400 0.023 0.000 0.878 19 E CB 0.207 29.924 29.700 0.028 0.000 0.939 19 E HN 0.461 nan 8.360 nan 0.000 0.503 20 D N 0.774 121.183 120.400 0.015 0.000 2.338 20 D HA 0.143 4.791 4.640 0.014 0.000 0.208 20 D C 2.010 178.351 176.300 0.068 0.000 0.997 20 D CA -0.016 54.004 54.000 0.033 0.000 0.880 20 D CB 0.013 40.797 40.800 -0.026 0.000 0.980 20 D HN 0.187 nan 8.370 nan 0.000 0.509 21 I N 1.819 122.405 120.570 0.027 0.000 2.185 21 I HA -0.354 3.824 4.170 0.014 0.000 0.246 21 I C 2.766 179.036 176.117 0.254 0.000 1.088 21 I CA 2.090 63.458 61.300 0.113 0.000 1.347 21 I CB -0.414 37.628 38.000 0.070 0.000 1.041 21 I HN 0.077 nan 8.210 nan 0.000 0.415 22 E N 1.920 122.232 120.200 0.187 0.000 2.017 22 E HA -0.264 4.094 4.350 0.014 0.000 0.193 22 E C 2.170 178.891 176.600 0.203 0.000 0.997 22 E CA 1.644 58.154 56.400 0.182 0.000 0.804 22 E CB -0.935 28.832 29.700 0.111 0.000 0.757 22 E HN 0.713 nan 8.360 nan 0.000 0.448 23 R N -1.214 119.399 120.500 0.188 0.000 2.189 23 R HA -0.022 4.326 4.340 0.014 0.000 0.223 23 R C 2.270 178.738 176.300 0.279 0.000 1.092 23 R CA 1.468 57.690 56.100 0.203 0.000 0.989 23 R CB -0.621 29.786 30.300 0.179 0.000 0.876 23 R HN 0.521 nan 8.270 nan 0.000 0.457 24 Y N 0.633 121.024 120.300 0.152 0.000 2.153 24 Y HA -0.220 4.336 4.550 0.011 0.000 0.289 24 Y C 2.107 178.131 175.900 0.208 0.000 1.127 24 Y CA 1.271 59.460 58.100 0.147 0.000 1.131 24 Y CB -0.480 38.017 38.460 0.062 0.000 0.995 24 Y HN -0.010 nan 8.280 nan 0.000 0.505 25 Y N 1.184 121.535 120.300 0.084 0.000 2.224 25 Y HA -0.199 4.359 4.550 0.013 0.000 0.289 25 Y C 2.496 178.376 175.900 -0.033 0.000 1.146 25 Y CA 1.858 59.945 58.100 -0.022 0.000 1.182 25 Y CB -0.950 37.553 38.460 0.072 0.000 0.983 25 Y HN 0.202 nan 8.280 nan 0.000 0.524 26 T N -1.249 113.418 114.554 0.189 0.000 2.674 26 T HA -0.244 4.114 4.350 0.014 0.000 0.265 26 T C 1.627 176.378 174.700 0.086 0.000 1.039 26 T CA 1.915 64.066 62.100 0.085 0.000 1.150 26 T CB -0.623 68.296 68.868 0.085 0.000 0.864 26 T HN 0.498 nan 8.240 nan 0.000 0.427 27 H N 0.820 119.926 119.070 0.060 0.000 2.290 27 H HA -0.006 4.558 4.556 0.012 0.000 0.298 27 H C 2.092 177.432 175.328 0.020 0.000 1.087 27 H CA 1.668 57.764 56.048 0.081 0.000 1.291 27 H CB -0.464 29.417 29.762 0.199 0.000 1.369 27 H HN 0.290 nan 8.280 nan 0.000 0.492 28 I N 0.186 120.696 120.570 -0.100 0.000 2.248 28 I HA -0.269 3.909 4.170 0.014 0.000 0.248 28 I C 1.542 177.624 176.117 -0.059 0.000 1.107 28 I CA 1.366 62.454 61.300 -0.354 0.000 1.373 28 I CB -0.206 37.519 38.000 -0.458 0.000 1.055 28 I HN 0.268 nan 8.210 nan 0.000 0.418 29 R N 0.915 121.421 120.500 0.010 0.000 2.555 29 R HA 0.176 4.524 4.340 0.014 0.000 0.272 29 R C 0.099 176.384 176.300 -0.026 0.000 1.089 29 R CA -0.144 55.965 56.100 0.016 0.000 1.126 29 R CB 0.058 30.353 30.300 -0.009 0.000 1.250 29 R HN 0.194 nan 8.270 nan 0.000 0.551 30 R N -0.722 119.742 120.500 -0.061 0.000 3.651 30 R HA -0.206 4.143 4.340 0.014 0.000 0.292 30 R C 0.755 176.991 176.300 -0.106 0.000 1.161 30 R CA 0.683 56.723 56.100 -0.100 0.000 0.787 30 R CB -1.973 28.294 30.300 -0.054 0.000 1.249 30 R HN 0.680 nan 8.270 nan 0.000 0.476 31 G N -0.736 108.005 108.800 -0.100 0.000 2.175 31 G HA2 -0.377 3.591 3.960 0.014 0.000 0.244 31 G HA3 -0.377 3.591 3.960 0.014 0.000 0.244 31 G C 0.112 174.988 174.900 -0.039 0.000 0.982 31 G CA 0.201 45.264 45.100 -0.061 0.000 0.641 31 G HN 0.359 nan 8.290 nan 0.000 0.527 32 R N 1.263 121.735 120.500 -0.047 0.000 2.210 32 R HA 0.344 4.693 4.340 0.014 0.000 0.338 32 R C 0.491 176.743 176.300 -0.079 0.000 1.062 32 R CA -0.443 55.624 56.100 -0.055 0.000 0.902 32 R CB 0.238 30.505 30.300 -0.054 0.000 1.050 32 R HN 0.255 nan 8.270 nan 0.000 0.461 33 K N 5.215 125.573 120.400 -0.069 0.000 2.489 33 K HA 0.046 4.374 4.320 0.014 0.000 0.278 33 K C -1.981 174.520 176.600 -0.164 0.000 1.000 33 K CA -0.952 55.282 56.287 -0.089 0.000 1.012 33 K CB 0.296 32.766 32.500 -0.050 0.000 0.903 33 K HN 0.409 nan 8.250 nan 0.000 0.485 34 P HA -0.004 nan 4.420 nan 0.000 0.277 34 P C -0.464 176.715 177.300 -0.200 0.000 1.240 34 P CA -0.477 62.388 63.100 -0.392 0.000 0.798 34 P CB 1.044 32.268 31.700 -0.794 0.000 0.979 35 S N 1.901 117.505 115.700 -0.160 0.000 2.600 35 S HA 0.201 4.680 4.470 0.014 0.000 0.265 35 S C -1.583 172.984 174.600 -0.054 0.000 1.325 35 S CA -0.777 57.373 58.200 -0.083 0.000 1.002 35 S CB -0.313 62.849 63.200 -0.063 0.000 0.921 35 S HN 0.245 nan 8.310 nan 0.000 0.554 36 P HA -0.160 nan 4.420 nan 0.000 0.216 36 P C 1.492 178.793 177.300 0.001 0.000 1.153 36 P CA 1.571 64.666 63.100 -0.008 0.000 0.858 36 P CB -0.008 31.689 31.700 -0.005 0.000 0.789 37 E N -0.580 119.616 120.200 -0.006 0.000 2.038 37 E HA -0.204 4.155 4.350 0.014 0.000 0.195 37 E C 1.853 178.461 176.600 0.014 0.000 1.000 37 E CA 1.539 57.940 56.400 0.000 0.000 0.803 37 E CB -0.445 29.252 29.700 -0.006 0.000 0.750 37 E HN 0.142 nan 8.360 nan 0.000 0.448 38 M N -0.034 119.575 119.600 0.014 0.000 2.229 38 M HA -0.113 4.375 4.480 0.014 0.000 0.264 38 M C 2.289 178.688 176.300 0.165 0.000 1.063 38 M CA 0.577 55.922 55.300 0.074 0.000 1.114 38 M CB -0.078 32.537 32.600 0.026 0.000 1.387 38 M HN 0.187 nan 8.290 nan 0.000 0.420 39 L N 0.768 122.052 121.223 0.102 0.000 2.027 39 L HA -0.106 4.243 4.340 0.014 0.000 0.206 39 L C 2.186 179.122 176.870 0.110 0.000 1.074 39 L CA 1.917 56.847 54.840 0.149 0.000 0.745 39 L CB -0.629 41.480 42.059 0.082 0.000 0.898 39 L HN 0.254 nan 8.230 nan 0.000 0.433 40 E N -0.909 119.327 120.200 0.060 0.000 2.110 40 E HA -0.258 4.101 4.350 0.014 0.000 0.193 40 E C 1.761 178.369 176.600 0.014 0.000 0.988 40 E CA 1.225 57.647 56.400 0.036 0.000 0.804 40 E CB -0.119 29.593 29.700 0.020 0.000 0.745 40 E HN 0.549 nan 8.360 nan 0.000 0.458 41 D N 0.494 120.897 120.400 0.005 0.000 2.097 41 D HA -0.150 4.498 4.640 0.014 0.000 0.197 41 D C 2.162 178.401 176.300 -0.102 0.000 0.984 41 D CA 0.652 54.620 54.000 -0.053 0.000 0.826 41 D CB -0.146 40.624 40.800 -0.051 0.000 0.973 41 D HN 0.056 nan 8.370 nan 0.000 0.460 42 L N 0.655 121.858 121.223 -0.033 0.000 1.989 42 L HA -0.167 4.182 4.340 0.014 0.000 0.211 42 L C 2.773 179.649 176.870 0.009 0.000 1.071 42 L CA 2.600 57.400 54.840 -0.068 0.000 0.749 42 L CB -1.504 40.577 42.059 0.037 0.000 0.890 42 L HN 0.324 nan 8.230 nan 0.000 0.431 43 T N -1.331 113.279 114.554 0.093 0.000 2.665 43 T HA -0.227 4.132 4.350 0.014 0.000 0.268 43 T C 1.838 176.575 174.700 0.061 0.000 1.035 43 T CA 1.624 63.794 62.100 0.116 0.000 1.151 43 T CB -0.403 68.515 68.868 0.084 0.000 0.862 43 T HN 0.480 nan 8.240 nan 0.000 0.438 44 E N 1.041 121.236 120.200 -0.008 0.000 2.077 44 E HA -0.070 4.289 4.350 0.014 0.000 0.193 44 E C 2.446 178.987 176.600 -0.098 0.000 0.989 44 E CA 1.021 57.398 56.400 -0.037 0.000 0.800 44 E CB -0.199 29.471 29.700 -0.050 0.000 0.746 44 E HN 0.448 nan 8.360 nan 0.000 0.452 45 R N -0.810 119.529 120.500 -0.267 0.000 2.096 45 R HA -0.130 4.218 4.340 0.014 0.000 0.235 45 R C 2.373 178.501 176.300 -0.286 0.000 1.127 45 R CA 1.275 57.065 56.100 -0.517 0.000 0.968 45 R CB -0.305 29.394 30.300 -1.002 0.000 0.861 45 R HN 0.295 nan 8.270 nan 0.000 0.440 46 Y N -0.006 120.219 120.300 -0.124 0.000 2.200 46 Y HA -0.172 4.386 4.550 0.014 0.000 0.290 46 Y C 2.692 178.588 175.900 -0.007 0.000 1.137 46 Y CA 1.070 59.138 58.100 -0.053 0.000 1.163 46 Y CB -0.067 38.359 38.460 -0.057 0.000 0.988 46 Y HN -0.011 nan 8.280 nan 0.000 0.518 47 R N 0.529 121.115 120.500 0.143 0.000 2.103 47 R HA -0.236 4.113 4.340 0.014 0.000 0.242 47 R C 2.299 178.661 176.300 0.103 0.000 1.142 47 R CA 1.380 57.540 56.100 0.100 0.000 0.960 47 R CB -0.474 29.868 30.300 0.070 0.000 0.858 47 R HN 0.362 nan 8.270 nan 0.000 0.439 48 A N 1.398 124.283 122.820 0.108 0.000 1.933 48 A HA -0.129 4.199 4.320 0.014 0.000 0.218 48 A C 2.013 179.705 177.584 0.179 0.000 1.175 48 A CA 1.506 53.641 52.037 0.164 0.000 0.628 48 A CB -0.510 18.621 19.000 0.217 0.000 0.814 48 A HN 0.582 nan 8.150 nan 0.000 0.444 49 I N -4.399 116.272 120.570 0.168 0.000 3.749 49 I HA 0.494 4.672 4.170 0.014 0.000 0.314 49 I C 1.033 177.224 176.117 0.124 0.000 1.267 49 I CA 0.560 61.950 61.300 0.151 0.000 1.169 49 I CB -0.223 37.868 38.000 0.152 0.000 1.009 49 I HN 0.334 nan 8.210 nan 0.000 0.444 50 G N 0.602 109.470 108.800 0.113 0.000 2.132 50 G HA2 0.108 4.076 3.960 0.014 0.000 0.228 50 G HA3 0.108 4.076 3.960 0.014 0.000 0.228 50 G C 0.531 175.483 174.900 0.087 0.000 1.000 50 G CA -0.161 44.992 45.100 0.088 0.000 0.693 50 G HN 1.639 nan 8.290 nan 0.000 0.515 51 G N -1.966 106.901 108.800 0.111 0.000 2.570 51 G HA2 0.221 4.189 3.960 0.014 0.000 0.686 51 G HA3 0.221 4.189 3.960 0.014 0.000 0.686 51 G C 0.326 175.272 174.900 0.077 0.000 1.257 51 G CA -0.067 45.082 45.100 0.082 0.000 0.846 51 G HN 1.070 nan 8.290 nan 0.000 0.627 52 I N 0.924 121.475 120.570 -0.032 0.000 3.035 52 I HA 0.083 4.261 4.170 0.014 0.000 0.271 52 I C 2.729 178.790 176.117 -0.093 0.000 1.190 52 I CA 1.695 62.889 61.300 -0.176 0.000 1.472 52 I CB -0.092 37.627 38.000 -0.470 0.000 1.116 52 I HN 0.714 nan 8.210 nan 0.000 0.443 53 S N 1.086 116.766 115.700 -0.034 0.000 2.383 53 S HA 0.029 4.508 4.470 0.014 0.000 0.227 53 S C -0.227 174.397 174.600 0.041 0.000 1.026 53 S CA 0.685 58.889 58.200 0.007 0.000 0.981 53 S CB -1.946 61.263 63.200 0.015 0.000 0.818 53 S HN 0.262 nan 8.310 nan 0.000 0.472 54 P HA 0.091 nan 4.420 nan 0.000 0.221 54 P C 1.124 178.478 177.300 0.089 0.000 1.150 54 P CA 0.526 63.665 63.100 0.064 0.000 0.800 54 P CB -0.138 31.600 31.700 0.063 0.000 0.787 55 L N -0.598 120.690 121.223 0.109 0.000 2.201 55 L HA -0.044 4.304 4.340 0.014 0.000 0.212 55 L C 2.394 179.378 176.870 0.190 0.000 1.105 55 L CA 1.596 56.548 54.840 0.187 0.000 0.775 55 L CB -1.783 40.417 42.059 0.234 0.000 0.913 55 L HN -0.083 nan 8.230 nan 0.000 0.440 56 A N -0.813 122.068 122.820 0.102 0.000 2.014 56 A HA -0.139 4.189 4.320 0.014 0.000 0.218 56 A C 2.312 179.998 177.584 0.171 0.000 1.163 56 A CA 1.805 53.900 52.037 0.096 0.000 0.652 56 A CB -0.848 18.221 19.000 0.115 0.000 0.808 56 A HN 0.497 nan 8.150 nan 0.000 0.449 57 T N -2.396 112.244 114.554 0.145 0.000 3.067 57 T HA 0.165 4.524 4.350 0.014 0.000 0.257 57 T C 1.684 176.457 174.700 0.122 0.000 1.105 57 T CA 0.720 62.895 62.100 0.125 0.000 1.104 57 T CB -0.438 68.482 68.868 0.086 0.000 0.925 57 T HN 0.333 nan 8.240 nan 0.000 0.498 58 I N 1.800 122.454 120.570 0.139 0.000 2.179 58 I HA -0.161 4.018 4.170 0.014 0.000 0.242 58 I C 2.889 179.094 176.117 0.147 0.000 1.088 58 I CA 1.314 62.686 61.300 0.120 0.000 1.357 58 I CB -0.888 37.159 38.000 0.078 0.000 1.051 58 I HN 0.226 nan 8.210 nan 0.000 0.409 59 T N 1.248 115.926 114.554 0.208 0.000 2.652 59 T HA -0.190 4.168 4.350 0.014 0.000 0.267 59 T C 1.878 176.665 174.700 0.145 0.000 1.039 59 T CA 1.534 63.757 62.100 0.206 0.000 1.153 59 T CB -0.352 68.659 68.868 0.238 0.000 0.863 59 T HN 0.166 nan 8.240 nan 0.000 0.428 60 L N 1.195 122.497 121.223 0.131 0.000 2.046 60 L HA -0.018 4.330 4.340 0.014 0.000 0.208 60 L C 2.397 179.305 176.870 0.064 0.000 1.077 60 L CA 1.930 56.825 54.840 0.092 0.000 0.747 60 L CB -0.640 41.472 42.059 0.088 0.000 0.896 60 L HN 0.288 nan 8.230 nan 0.000 0.432 61 E N -1.102 119.140 120.200 0.070 0.000 2.051 61 E HA -0.279 4.079 4.350 0.014 0.000 0.192 61 E C 2.156 178.783 176.600 0.046 0.000 0.991 61 E CA 1.511 57.941 56.400 0.050 0.000 0.799 61 E CB -0.111 29.622 29.700 0.055 0.000 0.748 61 E HN 0.638 nan 8.360 nan 0.000 0.449 62 Q N -0.094 119.751 119.800 0.075 0.000 2.030 62 Q HA -0.236 4.113 4.340 0.014 0.000 0.204 62 Q C 2.268 178.275 176.000 0.012 0.000 0.986 62 Q CA 1.660 57.508 55.803 0.075 0.000 0.843 62 Q CB -0.288 28.542 28.738 0.154 0.000 0.904 62 Q HN 0.382 nan 8.270 nan 0.000 0.420 63 A N 1.302 124.138 122.820 0.026 0.000 1.865 63 A HA -0.231 4.097 4.320 0.014 0.000 0.217 63 A C 2.021 179.587 177.584 -0.030 0.000 1.191 63 A CA 1.570 53.605 52.037 -0.003 0.000 0.623 63 A CB -0.360 18.656 19.000 0.027 0.000 0.826 63 A HN 0.094 nan 8.150 nan 0.000 0.444 64 K N -0.001 120.389 120.400 -0.017 0.000 2.057 64 K HA -0.071 4.257 4.320 0.014 0.000 0.206 64 K C 1.938 178.511 176.600 -0.045 0.000 1.050 64 K CA 1.540 57.807 56.287 -0.032 0.000 0.935 64 K CB -0.351 32.138 32.500 -0.019 0.000 0.715 64 K HN 0.567 nan 8.250 nan 0.000 0.439 65 K N 0.727 121.104 120.400 -0.038 0.000 2.097 65 K HA -0.120 4.209 4.320 0.014 0.000 0.205 65 K C 2.100 178.649 176.600 -0.084 0.000 1.050 65 K CA 0.713 56.971 56.287 -0.048 0.000 0.938 65 K CB -0.220 32.262 32.500 -0.030 0.000 0.718 65 K HN -0.038 nan 8.250 nan 0.000 0.442 66 L N 2.043 123.200 121.223 -0.110 0.000 2.017 66 L HA -0.183 4.166 4.340 0.014 0.000 0.208 66 L C 2.268 179.039 176.870 -0.165 0.000 1.073 66 L CA 1.829 56.569 54.840 -0.168 0.000 0.745 66 L CB -0.543 41.394 42.059 -0.202 0.000 0.894 66 L HN 0.194 nan 8.230 nan 0.000 0.432 67 E N -0.467 119.658 120.200 -0.125 0.000 2.070 67 E HA -0.331 4.027 4.350 0.014 0.000 0.197 67 E C 2.287 178.836 176.600 -0.085 0.000 1.004 67 E CA 1.870 58.209 56.400 -0.102 0.000 0.805 67 E CB -0.170 29.483 29.700 -0.079 0.000 0.744 67 E HN 0.527 nan 8.360 nan 0.000 0.451 68 K N 0.167 120.520 120.400 -0.078 0.000 2.025 68 K HA -0.202 4.126 4.320 0.014 0.000 0.207 68 K C 2.376 178.939 176.600 -0.062 0.000 1.049 68 K CA 1.312 57.562 56.287 -0.062 0.000 0.933 68 K CB -0.086 32.383 32.500 -0.052 0.000 0.714 68 K HN -0.093 nan 8.250 nan 0.000 0.438 69 R N 1.122 121.573 120.500 -0.081 0.000 2.096 69 R HA -0.029 4.320 4.340 0.014 0.000 0.235 69 R C 2.173 178.420 176.300 -0.087 0.000 1.127 69 R CA 1.222 57.272 56.100 -0.083 0.000 0.968 69 R CB -0.603 29.635 30.300 -0.104 0.000 0.861 69 R HN 0.247 nan 8.270 nan 0.000 0.440 70 L N 0.419 121.566 121.223 -0.127 0.000 2.017 70 L HA -0.189 4.159 4.340 0.014 0.000 0.208 70 L C 1.463 178.350 176.870 0.028 0.000 1.073 70 L CA 1.478 56.237 54.840 -0.135 0.000 0.745 70 L CB -0.421 41.401 42.059 -0.394 0.000 0.894 70 L HN 0.268 nan 8.230 nan 0.000 0.432 71 N N -0.587 118.140 118.700 0.045 0.000 2.515 71 N HA -0.107 4.641 4.740 0.014 0.000 0.185 71 N C 1.428 176.950 175.510 0.020 0.000 1.109 71 N CA 0.639 53.727 53.050 0.064 0.000 0.903 71 N CB 0.158 38.662 38.487 0.029 0.000 0.969 71 N HN 0.496 nan 8.380 nan 0.000 0.450 72 E N 0.021 120.221 120.200 -0.000 0.000 2.099 72 E HA -0.029 4.329 4.350 0.014 0.000 0.191 72 E C 1.784 178.381 176.600 -0.005 0.000 0.962 72 E CA 0.486 56.880 56.400 -0.009 0.000 0.826 72 E CB 0.308 29.995 29.700 -0.021 0.000 0.788 72 E HN 0.190 nan 8.360 nan 0.000 0.461 73 V N 0.020 119.929 119.914 -0.008 0.000 3.305 73 V HA -0.084 4.044 4.120 0.014 0.000 0.269 73 V C 0.172 176.270 176.094 0.006 0.000 1.157 73 V CA 0.563 62.857 62.300 -0.009 0.000 1.157 73 V CB -0.799 31.009 31.823 -0.025 0.000 0.772 73 V HN 0.161 nan 8.190 nan 0.000 0.498 74 Q N -1.965 117.849 119.800 0.024 0.000 2.377 74 Q HA 0.535 4.883 4.340 0.014 0.000 0.279 74 Q C -0.900 175.116 176.000 0.028 0.000 1.049 74 Q CA -0.390 55.432 55.803 0.031 0.000 0.825 74 Q CB 1.399 30.170 28.738 0.054 0.000 1.401 74 Q HN 0.030 nan 8.270 nan 0.000 0.404 75 D N 0.190 120.599 120.400 0.014 0.000 2.389 75 D HA 0.006 4.655 4.640 0.014 0.000 0.206 75 D C 0.723 177.021 176.300 -0.004 0.000 1.055 75 D CA 0.273 54.276 54.000 0.004 0.000 0.856 75 D CB 0.514 41.313 40.800 -0.000 0.000 0.957 75 D HN 0.733 nan 8.370 nan 0.000 0.509 76 E N -0.038 120.159 120.200 -0.005 0.000 2.112 76 E HA -0.004 4.354 4.350 0.014 0.000 0.190 76 E C -0.178 176.392 176.600 -0.051 0.000 0.979 76 E CA 0.635 57.022 56.400 -0.022 0.000 0.814 76 E CB 0.640 30.329 29.700 -0.018 0.000 0.762 76 E HN -0.055 nan 8.360 nan 0.000 0.460 77 V N 0.952 120.819 119.914 -0.077 0.000 2.735 77 V HA 0.196 4.324 4.120 0.014 0.000 0.310 77 V C -0.740 175.250 176.094 -0.173 0.000 1.061 77 V CA -0.727 61.465 62.300 -0.180 0.000 0.913 77 V CB 1.861 33.466 31.823 -0.364 0.000 1.005 77 V HN 0.068 nan 8.190 nan 0.000 0.428 78 E N 2.686 122.804 120.200 -0.137 0.000 2.146 78 E HA 0.387 4.745 4.350 0.014 0.000 0.282 78 E C -1.709 174.858 176.600 -0.055 0.000 0.989 78 E CA -0.465 55.905 56.400 -0.049 0.000 0.799 78 E CB 0.826 30.563 29.700 0.062 0.000 1.088 78 E HN 0.594 nan 8.360 nan 0.000 0.397 79 Y N 3.009 123.326 120.300 0.028 0.000 2.326 79 Y HA 0.200 4.758 4.550 0.014 0.000 0.337 79 Y C 0.066 175.953 175.900 -0.022 0.000 1.023 79 Y CA -0.346 57.791 58.100 0.062 0.000 1.143 79 Y CB 1.029 39.490 38.460 0.001 0.000 1.183 79 Y HN 0.443 nan 8.280 nan 0.000 0.485 80 H N 4.742 123.903 119.070 0.153 0.000 2.595 80 H HA 0.233 4.797 4.556 0.014 0.000 0.313 80 H C -0.389 174.926 175.328 -0.020 0.000 1.023 80 H CA -0.698 55.367 56.048 0.028 0.000 1.218 80 H CB 1.518 31.314 29.762 0.057 0.000 1.403 80 H HN 0.503 nan 8.280 nan 0.000 0.477 81 M N 4.006 123.550 119.600 -0.094 0.000 2.249 81 M HA 0.237 4.725 4.480 0.014 0.000 0.351 81 M C -1.565 174.536 176.300 -0.332 0.000 1.180 81 M CA -0.215 55.039 55.300 -0.078 0.000 1.127 81 M CB 0.266 32.832 32.600 -0.057 0.000 1.546 81 M HN 0.573 nan 8.290 nan 0.000 0.461 82 Y N 4.077 124.425 120.300 0.080 0.000 2.421 82 Y HA 0.463 5.021 4.550 0.013 0.000 0.339 82 Y C -0.827 175.113 175.900 0.066 0.000 0.996 82 Y CA -1.034 57.110 58.100 0.074 0.000 1.046 82 Y CB 1.707 40.215 38.460 0.081 0.000 1.226 82 Y HN 0.618 nan 8.280 nan 0.000 0.445 83 L N 3.104 124.439 121.223 0.186 0.000 2.282 83 L HA 0.902 5.251 4.340 0.014 0.000 0.288 83 L C -0.096 176.858 176.870 0.140 0.000 1.033 83 L CA -0.021 54.901 54.840 0.137 0.000 0.807 83 L CB 1.008 43.128 42.059 0.101 0.000 1.209 83 L HN 0.743 nan 8.230 nan 0.000 0.423 84 G N 6.348 115.227 108.800 0.132 0.000 2.557 84 G HA2 0.592 4.561 3.960 0.014 0.000 0.310 84 G HA3 0.592 4.561 3.960 0.014 0.000 0.310 84 G C -1.243 173.730 174.900 0.122 0.000 1.328 84 G CA -0.554 44.622 45.100 0.126 0.000 0.945 84 G HN 0.606 nan 8.290 nan 0.000 0.494 85 L N 1.626 122.891 121.223 0.070 0.000 2.334 85 L HA 0.481 4.829 4.340 0.014 0.000 0.270 85 L C 1.583 178.463 176.870 0.016 0.000 1.018 85 L CA -0.977 53.892 54.840 0.047 0.000 0.811 85 L CB 2.317 44.354 42.059 -0.037 0.000 1.271 85 L HN 0.620 nan 8.230 nan 0.000 0.443 86 K N 0.131 120.510 120.400 -0.035 0.000 2.021 86 K HA -0.043 4.285 4.320 0.014 0.000 0.205 86 K C 1.063 177.470 176.600 -0.321 0.000 1.047 86 K CA 1.367 57.496 56.287 -0.264 0.000 0.943 86 K CB 0.137 32.275 32.500 -0.604 0.000 0.725 86 K HN 0.656 nan 8.250 nan 0.000 0.439 87 H N -1.164 117.830 119.070 -0.127 0.000 2.672 87 H HA 0.378 4.942 4.556 0.014 0.000 0.277 87 H C -0.601 174.603 175.328 -0.207 0.000 1.074 87 H CA -0.273 55.675 56.048 -0.167 0.000 1.173 87 H CB 0.955 30.559 29.762 -0.264 0.000 1.558 87 H HN 0.057 nan 8.280 nan 0.000 0.539 88 I N 0.877 121.167 120.570 -0.468 0.000 3.021 88 I HA 0.088 4.267 4.170 0.014 0.000 0.305 88 I C -1.085 174.310 176.117 -1.204 0.000 1.434 88 I CA -1.180 59.684 61.300 -0.727 0.000 0.969 88 I CB 1.642 39.518 38.000 -0.207 0.000 1.328 88 I HN 0.038 nan 8.210 nan 0.000 0.486 89 E N 5.922 125.606 120.200 -0.859 0.000 2.413 89 E HA 0.183 4.541 4.350 0.014 0.000 0.263 89 E C -2.615 173.931 176.600 -0.089 0.000 1.015 89 E CA -1.302 54.832 56.400 -0.443 0.000 0.916 89 E CB 0.183 29.832 29.700 -0.085 0.000 0.947 89 E HN 0.210 nan 8.360 nan 0.000 0.440 90 P HA 0.159 nan 4.420 nan 0.000 0.281 90 P C -0.781 176.484 177.300 -0.058 0.000 1.286 90 P CA -0.311 62.774 63.100 -0.025 0.000 0.772 90 P CB 0.031 31.765 31.700 0.057 0.000 0.862 91 F N 2.268 122.242 119.950 0.040 0.000 2.496 91 F HA 0.083 4.616 4.527 0.010 0.000 0.344 91 F C 2.432 178.246 175.800 0.025 0.000 1.155 91 F CA 0.011 58.014 58.000 0.004 0.000 1.302 91 F CB -0.085 38.900 39.000 -0.025 0.000 1.159 91 F HN 0.274 nan 8.300 nan 0.000 0.595 92 I N 0.686 121.391 120.570 0.226 0.000 2.185 92 I HA -0.331 3.847 4.170 0.014 0.000 0.246 92 I C 1.841 178.024 176.117 0.109 0.000 1.088 92 I CA 1.656 63.042 61.300 0.143 0.000 1.347 92 I CB -0.310 37.757 38.000 0.111 0.000 1.041 92 I HN 0.678 nan 8.210 nan 0.000 0.415 93 E N 0.410 120.672 120.200 0.104 0.000 2.107 93 E HA -0.183 4.176 4.350 0.014 0.000 0.191 93 E C 1.728 178.362 176.600 0.058 0.000 0.982 93 E CA 1.055 57.484 56.400 0.048 0.000 0.809 93 E CB -0.098 29.607 29.700 0.008 0.000 0.756 93 E HN 0.437 nan 8.360 nan 0.000 0.459 94 D N 0.028 120.495 120.400 0.112 0.000 2.234 94 D HA -0.023 4.625 4.640 0.014 0.000 0.205 94 D C 1.756 178.118 176.300 0.103 0.000 0.962 94 D CA 0.984 55.049 54.000 0.109 0.000 0.855 94 D CB 0.032 40.926 40.800 0.157 0.000 0.951 94 D HN 0.181 nan 8.370 nan 0.000 0.500 95 A N 1.034 123.921 122.820 0.112 0.000 1.872 95 A HA -0.113 4.216 4.320 0.014 0.000 0.214 95 A C 2.440 180.031 177.584 0.011 0.000 1.187 95 A CA 1.631 53.739 52.037 0.118 0.000 0.614 95 A CB -0.757 18.331 19.000 0.146 0.000 0.826 95 A HN 0.215 nan 8.150 nan 0.000 0.442 96 V N -2.181 117.728 119.914 -0.007 0.000 2.809 96 V HA -0.076 4.053 4.120 0.014 0.000 0.256 96 V C 2.084 178.143 176.094 -0.058 0.000 1.080 96 V CA 2.483 64.743 62.300 -0.067 0.000 1.102 96 V CB -0.722 31.082 31.823 -0.032 0.000 0.705 96 V HN 0.354 nan 8.190 nan 0.000 0.475 97 K N 1.044 121.434 120.400 -0.017 0.000 2.062 97 K HA -0.098 4.230 4.320 0.014 0.000 0.205 97 K C 2.248 178.870 176.600 0.037 0.000 1.051 97 K CA 1.824 58.115 56.287 0.007 0.000 0.941 97 K CB -0.346 32.163 32.500 0.014 0.000 0.719 97 K HN 0.722 nan 8.250 nan 0.000 0.440 98 E N -0.205 120.011 120.200 0.028 0.000 2.072 98 E HA -0.211 4.147 4.350 0.014 0.000 0.191 98 E C 1.989 178.566 176.600 -0.037 0.000 0.985 98 E CA 1.273 57.716 56.400 0.071 0.000 0.801 98 E CB -0.072 29.747 29.700 0.197 0.000 0.750 98 E HN 0.266 nan 8.360 nan 0.000 0.452 99 M N -0.320 119.057 119.600 -0.371 0.000 2.149 99 M HA -0.215 4.274 4.480 0.014 0.000 0.261 99 M C 2.120 178.295 176.300 -0.208 0.000 1.064 99 M CA 2.004 56.910 55.300 -0.656 0.000 1.102 99 M CB -0.144 31.969 32.600 -0.811 0.000 1.369 99 M HN 0.248 nan 8.290 nan 0.000 0.408 100 H N 0.139 119.107 119.070 -0.169 0.000 2.326 100 H HA -0.094 4.471 4.556 0.014 0.000 0.301 100 H C 1.681 176.977 175.328 -0.053 0.000 1.081 100 H CA 2.240 58.233 56.048 -0.091 0.000 1.334 100 H CB 0.021 29.742 29.762 -0.067 0.000 1.385 100 H HN 0.396 nan 8.280 nan 0.000 0.504 101 N N 0.462 119.189 118.700 0.044 0.000 2.289 101 N HA -0.120 4.628 4.740 0.014 0.000 0.184 101 N C 0.798 176.295 175.510 -0.022 0.000 1.016 101 N CA 1.277 54.337 53.050 0.017 0.000 0.872 101 N CB -0.153 38.376 38.487 0.069 0.000 0.973 101 N HN 0.511 nan 8.380 nan 0.000 0.433 102 D N -0.667 119.729 120.400 -0.008 0.000 2.355 102 D HA 0.108 4.756 4.640 0.014 0.000 0.218 102 D C 1.334 177.599 176.300 -0.058 0.000 1.004 102 D CA 0.641 54.647 54.000 0.009 0.000 0.880 102 D CB -0.039 40.830 40.800 0.116 0.000 0.911 102 D HN 0.356 nan 8.370 nan 0.000 0.528 103 G N 0.356 109.083 108.800 -0.121 0.000 2.175 103 G HA2 -0.246 3.722 3.960 0.014 0.000 0.244 103 G HA3 -0.246 3.722 3.960 0.014 0.000 0.244 103 G C 0.275 175.095 174.900 -0.132 0.000 0.982 103 G CA -0.349 44.664 45.100 -0.146 0.000 0.641 103 G HN 0.227 nan 8.290 nan 0.000 0.527 104 I N 1.439 121.938 120.570 -0.119 0.000 2.742 104 I HA 0.323 4.501 4.170 0.014 0.000 0.287 104 I C 1.665 177.739 176.117 -0.072 0.000 1.186 104 I CA 1.665 62.911 61.300 -0.090 0.000 1.417 104 I CB -0.092 37.862 38.000 -0.076 0.000 1.377 104 I HN 0.567 nan 8.210 nan 0.000 0.556 105 Q N 5.158 124.932 119.800 -0.043 0.000 2.394 105 Q HA 0.095 4.444 4.340 0.014 0.000 0.218 105 Q C 0.103 176.119 176.000 0.026 0.000 0.907 105 Q CA 0.622 56.414 55.803 -0.018 0.000 0.919 105 Q CB -0.007 28.719 28.738 -0.020 0.000 1.051 105 Q HN 0.746 nan 8.270 nan 0.000 0.538 106 D N -1.397 119.032 120.400 0.049 0.000 2.780 106 D HA 0.696 5.344 4.640 0.014 0.000 0.242 106 D C -1.297 175.081 176.300 0.130 0.000 1.135 106 D CA 0.046 54.125 54.000 0.132 0.000 0.859 106 D CB 2.070 42.969 40.800 0.165 0.000 1.530 106 D HN 0.484 nan 8.370 nan 0.000 0.493 107 A N 1.892 124.826 122.820 0.189 0.000 2.449 107 A HA 0.709 5.037 4.320 0.014 0.000 0.302 107 A C -0.996 176.730 177.584 0.236 0.000 1.048 107 A CA -0.621 51.521 52.037 0.175 0.000 0.708 107 A CB 0.837 19.901 19.000 0.106 0.000 1.274 107 A HN 0.592 nan 8.150 nan 0.000 0.410 108 I N 1.994 122.690 120.570 0.211 0.000 2.331 108 I HA 0.484 4.662 4.170 0.014 0.000 0.292 108 I C 0.661 176.869 176.117 0.151 0.000 0.998 108 I CA -0.131 61.283 61.300 0.191 0.000 1.267 108 I CB 1.768 39.870 38.000 0.171 0.000 1.386 108 I HN 0.724 nan 8.210 nan 0.000 0.476 109 A N 7.507 130.410 122.820 0.139 0.000 2.274 109 A HA 0.690 5.018 4.320 0.014 0.000 0.309 109 A C -0.936 176.706 177.584 0.097 0.000 1.226 109 A CA -0.404 51.701 52.037 0.112 0.000 0.853 109 A CB 0.794 19.860 19.000 0.110 0.000 1.146 109 A HN 0.625 nan 8.150 nan 0.000 0.518 110 L N 4.259 125.523 121.223 0.068 0.000 2.343 110 L HA 0.571 4.919 4.340 0.014 0.000 0.278 110 L C -0.747 176.157 176.870 0.057 0.000 0.996 110 L CA -0.278 54.598 54.840 0.059 0.000 0.831 110 L CB 1.766 43.804 42.059 -0.034 0.000 1.232 110 L HN 0.426 nan 8.230 nan 0.000 0.413 111 V N 6.180 126.148 119.914 0.089 0.000 2.583 111 V HA 0.167 4.296 4.120 0.014 0.000 0.287 111 V C 0.805 177.007 176.094 0.181 0.000 1.051 111 V CA -0.384 61.897 62.300 -0.030 0.000 1.010 111 V CB 1.301 33.037 31.823 -0.146 0.000 0.988 111 V HN 0.627 nan 8.190 nan 0.000 0.478 112 L N 4.878 126.165 121.223 0.107 0.000 2.583 112 L HA 0.545 4.894 4.340 0.014 0.000 0.239 112 L C 0.418 177.468 176.870 0.301 0.000 1.347 112 L CA 0.182 55.210 54.840 0.312 0.000 1.246 112 L CB -0.401 41.814 42.059 0.260 0.000 1.496 112 L HN 0.822 nan 8.230 nan 0.000 0.413 113 A N 0.761 123.725 122.820 0.240 0.000 2.518 113 A HA 0.539 4.867 4.320 0.014 0.000 0.295 113 A C -2.413 174.865 177.584 -0.509 0.000 1.052 113 A CA -0.745 51.269 52.037 -0.038 0.000 0.824 113 A CB 1.288 20.285 19.000 -0.004 0.000 1.325 113 A HN 0.103 nan 8.150 nan 0.000 0.394 114 P HA -0.004 nan 4.420 nan 0.000 0.225 114 P C 0.079 176.728 177.300 -1.086 0.000 1.156 114 P CA 1.258 63.127 63.100 -2.051 0.000 0.787 114 P CB -0.057 30.401 31.700 -2.071 0.000 0.802 115 H N -2.156 116.711 119.070 -0.338 0.000 2.467 115 H HA 0.277 4.842 4.556 0.014 0.000 0.331 115 H C -0.417 174.927 175.328 0.027 0.000 1.120 115 H CA -0.825 55.180 56.048 -0.072 0.000 1.270 115 H CB 0.287 30.112 29.762 0.104 0.000 1.466 115 H HN -0.027 nan 8.280 nan 0.000 0.504 116 Y N 2.472 122.850 120.300 0.130 0.000 2.425 116 Y HA 0.273 4.832 4.550 0.015 0.000 0.331 116 Y C -0.037 175.891 175.900 0.047 0.000 1.157 116 Y CA 0.140 58.295 58.100 0.092 0.000 1.372 116 Y CB 0.445 38.976 38.460 0.119 0.000 1.253 116 Y HN 0.752 nan 8.280 nan 0.000 0.536 117 S N 1.530 116.837 115.700 -0.654 0.000 2.570 117 S HA 0.235 4.714 4.470 0.014 0.000 0.270 117 S C 0.388 174.559 174.600 -0.715 0.000 1.149 117 S CA -0.294 57.555 58.200 -0.585 0.000 0.837 117 S CB 1.057 63.842 63.200 -0.692 0.000 1.124 117 S HN 0.789 nan 8.310 nan 0.000 0.465 118 T N -0.301 114.033 114.554 -0.367 0.000 2.788 118 T HA -0.076 4.282 4.350 0.014 0.000 0.268 118 T C 1.432 176.038 174.700 -0.157 0.000 1.044 118 T CA 1.396 63.362 62.100 -0.224 0.000 1.139 118 T CB -0.813 68.022 68.868 -0.055 0.000 0.867 118 T HN 0.580 nan 8.240 nan 0.000 0.454 119 F N 2.332 122.128 119.950 -0.257 0.000 2.065 119 F HA -0.132 4.403 4.527 0.013 0.000 0.298 119 F C 2.811 178.496 175.800 -0.191 0.000 1.112 119 F CA 1.633 59.508 58.000 -0.208 0.000 1.212 119 F CB -0.876 38.002 39.000 -0.204 0.000 0.975 119 F HN 0.225 nan 8.300 nan 0.000 0.476 120 S N -0.418 115.216 115.700 -0.110 0.000 2.353 120 S HA -0.181 4.298 4.470 0.014 0.000 0.222 120 S C 2.189 176.760 174.600 -0.048 0.000 1.035 120 S CA 1.682 59.880 58.200 -0.004 0.000 1.025 120 S CB -0.898 62.336 63.200 0.056 0.000 0.902 120 S HN 0.221 nan 8.310 nan 0.000 0.440 121 V N 2.117 121.929 119.914 -0.170 0.000 2.282 121 V HA -0.205 3.923 4.120 0.014 0.000 0.249 121 V C 2.489 178.519 176.094 -0.106 0.000 1.057 121 V CA 2.238 64.475 62.300 -0.105 0.000 1.032 121 V CB -0.582 31.160 31.823 -0.135 0.000 0.645 121 V HN 0.525 nan 8.190 nan 0.000 0.447 122 K N -0.594 119.692 120.400 -0.190 0.000 2.167 122 K HA -0.026 4.302 4.320 0.014 0.000 0.203 122 K C 2.339 178.753 176.600 -0.310 0.000 1.052 122 K CA 1.288 57.454 56.287 -0.201 0.000 0.956 122 K CB -0.197 32.193 32.500 -0.183 0.000 0.735 122 K HN 0.371 nan 8.250 nan 0.000 0.451 123 S N 0.327 115.708 115.700 -0.532 0.000 2.383 123 S HA -0.083 4.396 4.470 0.014 0.000 0.227 123 S C 1.234 175.426 174.600 -0.680 0.000 1.026 123 S CA 1.261 58.977 58.200 -0.807 0.000 0.981 123 S CB -0.108 62.251 63.200 -1.403 0.000 0.818 123 S HN 0.263 nan 8.310 nan 0.000 0.472 124 Y N -0.359 119.841 120.300 -0.167 0.000 2.837 124 Y HA 0.285 4.843 4.550 0.014 0.000 0.212 124 Y C 2.356 178.227 175.900 -0.049 0.000 0.997 124 Y CA -0.368 57.683 58.100 -0.082 0.000 1.530 124 Y CB -1.000 37.437 38.460 -0.038 0.000 1.272 124 Y HN -0.134 nan 8.280 nan 0.000 0.480 125 V N 0.563 120.575 119.914 0.163 0.000 2.282 125 V HA -0.288 3.840 4.120 0.014 0.000 0.249 125 V C 2.389 178.504 176.094 0.035 0.000 1.057 125 V CA 2.405 64.761 62.300 0.093 0.000 1.032 125 V CB -1.475 30.406 31.823 0.097 0.000 0.645 125 V HN 0.712 nan 8.190 nan 0.000 0.447 126 G N -0.858 107.943 108.800 0.001 0.000 2.422 126 G HA2 -0.295 3.673 3.960 0.014 0.000 0.218 126 G HA3 -0.295 3.673 3.960 0.014 0.000 0.218 126 G C 1.725 176.599 174.900 -0.042 0.000 1.146 126 G CA 0.924 46.007 45.100 -0.027 0.000 0.769 126 G HN 0.453 nan 8.290 nan 0.000 0.547 127 R N 0.391 120.855 120.500 -0.059 0.000 2.075 127 R HA 0.101 4.449 4.340 0.014 0.000 0.232 127 R C 2.854 179.136 176.300 -0.030 0.000 1.126 127 R CA 1.329 57.391 56.100 -0.064 0.000 0.963 127 R CB -0.322 29.917 30.300 -0.101 0.000 0.858 127 R HN 0.274 nan 8.270 nan 0.000 0.435 128 A N 0.593 123.413 122.820 -0.000 0.000 1.933 128 A HA -0.185 4.144 4.320 0.014 0.000 0.218 128 A C 1.952 179.532 177.584 -0.008 0.000 1.175 128 A CA 1.316 53.360 52.037 0.011 0.000 0.628 128 A CB -0.365 18.660 19.000 0.042 0.000 0.814 128 A HN 0.471 nan 8.150 nan 0.000 0.444 129 Q N -1.172 118.621 119.800 -0.012 0.000 2.369 129 Q HA -0.030 4.318 4.340 0.014 0.000 0.206 129 Q C 2.143 178.124 176.000 -0.032 0.000 0.963 129 Q CA 1.160 56.949 55.803 -0.023 0.000 0.894 129 Q CB -0.215 28.510 28.738 -0.022 0.000 0.965 129 Q HN 0.860 nan 8.270 nan 0.000 0.475 130 E N 1.219 121.398 120.200 -0.035 0.000 2.208 130 E HA -0.155 4.203 4.350 0.014 0.000 0.193 130 E C 1.546 178.118 176.600 -0.047 0.000 0.988 130 E CA 0.925 57.300 56.400 -0.041 0.000 0.828 130 E CB -0.129 29.543 29.700 -0.046 0.000 0.763 130 E HN 0.307 nan 8.360 nan 0.000 0.478 131 E N -0.332 119.839 120.200 -0.048 0.000 2.140 131 E HA 0.151 4.509 4.350 0.014 0.000 0.191 131 E C 2.499 179.055 176.600 -0.072 0.000 0.973 131 E CA 0.897 57.259 56.400 -0.063 0.000 0.829 131 E CB -0.168 29.498 29.700 -0.057 0.000 0.781 131 E HN 0.495 nan 8.360 nan 0.000 0.466 132 A N 1.815 124.605 122.820 -0.050 0.000 1.948 132 A HA -0.242 4.086 4.320 0.014 0.000 0.220 132 A C 1.979 179.540 177.584 -0.037 0.000 1.177 132 A CA 1.745 53.759 52.037 -0.037 0.000 0.636 132 A CB -0.426 18.557 19.000 -0.029 0.000 0.815 132 A HN 0.205 nan 8.150 nan 0.000 0.449 133 E N -0.964 119.212 120.200 -0.042 0.000 2.170 133 E HA -0.079 4.279 4.350 0.014 0.000 0.191 133 E C 2.016 178.588 176.600 -0.046 0.000 0.981 133 E CA 0.809 57.188 56.400 -0.036 0.000 0.830 133 E CB -0.055 29.625 29.700 -0.033 0.000 0.775 133 E HN 0.652 nan 8.360 nan 0.000 0.470 134 K N 0.951 121.314 120.400 -0.063 0.000 2.148 134 K HA -0.100 4.228 4.320 0.014 0.000 0.204 134 K C 1.772 178.309 176.600 -0.104 0.000 1.050 134 K CA 0.883 57.126 56.287 -0.074 0.000 0.942 134 K CB 0.174 32.627 32.500 -0.078 0.000 0.724 134 K HN 0.097 nan 8.250 nan 0.000 0.446 135 L N -0.577 120.554 121.223 -0.154 0.000 2.408 135 L HA 0.238 4.587 4.340 0.014 0.000 0.215 135 L C 0.726 177.532 176.870 -0.107 0.000 1.081 135 L CA 0.201 54.872 54.840 -0.282 0.000 0.840 135 L CB 0.243 41.897 42.059 -0.676 0.000 1.002 135 L HN 0.361 nan 8.230 nan 0.000 0.468 136 G N -0.380 108.411 108.800 -0.016 0.000 2.721 136 G HA2 0.044 4.013 3.960 0.014 0.000 0.686 136 G HA3 0.044 4.013 3.960 0.014 0.000 0.686 136 G C 0.301 175.276 174.900 0.124 0.000 1.236 136 G CA 0.117 45.249 45.100 0.053 0.000 0.786 136 G HN 0.648 nan 8.290 nan 0.000 0.616 137 N N -2.251 116.486 118.700 0.062 0.000 2.800 137 N HA 0.113 4.862 4.740 0.014 0.000 0.250 137 N C 0.658 176.190 175.510 0.037 0.000 1.078 137 N CA 2.251 55.326 53.050 0.042 0.000 0.804 137 N CB -1.347 37.157 38.487 0.028 0.000 1.135 137 N HN 2.311 nan 8.380 nan 0.000 0.565 138 L N 0.957 122.209 121.223 0.048 0.000 2.372 138 L HA 0.724 5.073 4.340 0.014 0.000 0.274 138 L C -0.100 176.766 176.870 -0.006 0.000 0.988 138 L CA -0.474 54.385 54.840 0.032 0.000 0.833 138 L CB 1.960 44.061 42.059 0.071 0.000 1.236 138 L HN 0.245 nan 8.230 nan 0.000 0.410 139 T N 6.668 121.209 114.554 -0.023 0.000 2.756 139 T HA 0.559 4.917 4.350 0.014 0.000 0.290 139 T C 0.037 174.639 174.700 -0.164 0.000 0.985 139 T CA -0.027 62.004 62.100 -0.115 0.000 0.955 139 T CB 0.382 69.166 68.868 -0.139 0.000 0.930 139 T HN 0.408 nan 8.240 nan 0.000 0.451 140 I N 3.891 124.359 120.570 -0.171 0.000 2.315 140 I HA 0.266 4.444 4.170 0.014 0.000 0.291 140 I C -0.186 175.830 176.117 -0.169 0.000 1.006 140 I CA -0.770 60.480 61.300 -0.084 0.000 1.265 140 I CB 0.707 38.699 38.000 -0.013 0.000 1.387 140 I HN 0.631 nan 8.210 nan 0.000 0.475 141 H N 4.353 123.455 119.070 0.054 0.000 2.597 141 H HA 0.428 4.992 4.556 0.014 0.000 0.303 141 H C 0.484 175.855 175.328 0.072 0.000 1.057 141 H CA -0.416 55.668 56.048 0.059 0.000 1.261 141 H CB 1.129 30.926 29.762 0.058 0.000 1.397 141 H HN 0.700 nan 8.280 nan 0.000 0.461 142 G N 3.293 112.188 108.800 0.157 0.000 2.353 142 G HA2 0.393 4.362 3.960 0.014 0.000 0.284 142 G HA3 0.393 4.362 3.960 0.014 0.000 0.284 142 G C -0.150 174.846 174.900 0.160 0.000 1.172 142 G CA -0.635 44.552 45.100 0.144 0.000 0.854 142 G HN 0.623 nan 8.290 nan 0.000 0.485 143 I N 2.474 123.141 120.570 0.162 0.000 2.396 143 I HA 0.074 4.253 4.170 0.014 0.000 0.289 143 I C 0.562 176.809 176.117 0.215 0.000 1.056 143 I CA -0.488 60.920 61.300 0.181 0.000 1.365 143 I CB 1.405 39.517 38.000 0.187 0.000 1.407 143 I HN 0.424 nan 8.210 nan 0.000 0.509 144 D N 3.097 123.630 120.400 0.222 0.000 2.123 144 D HA -0.045 4.603 4.640 0.014 0.000 0.200 144 D C 0.615 177.102 176.300 0.310 0.000 0.976 144 D CA 1.213 55.390 54.000 0.295 0.000 0.831 144 D CB 0.275 41.217 40.800 0.236 0.000 0.974 144 D HN 0.662 nan 8.370 nan 0.000 0.469 145 S N -1.484 114.367 115.700 0.252 0.000 2.615 145 S HA 0.454 4.932 4.470 0.014 0.000 0.268 145 S C -1.340 173.384 174.600 0.206 0.000 1.146 145 S CA -0.990 57.312 58.200 0.170 0.000 0.818 145 S CB 0.528 63.903 63.200 0.290 0.000 1.111 145 S HN 0.348 nan 8.310 nan 0.000 0.465 146 W N 0.362 121.683 121.300 0.035 0.000 1.327 146 W HA 0.230 4.898 4.660 0.013 0.000 0.236 146 W C 0.163 176.583 176.519 -0.166 0.000 0.833 146 W CA -0.421 56.877 57.345 -0.078 0.000 1.639 146 W CB -1.401 27.993 29.460 -0.111 0.000 0.932 146 W HN 0.935 nan 8.180 nan 0.000 0.428 147 Y N 2.147 122.288 120.300 -0.264 0.000 2.439 147 Y HA 0.076 4.635 4.550 0.014 0.000 0.292 147 Y C 1.950 178.036 175.900 0.310 0.000 1.130 147 Y CA 1.736 59.722 58.100 -0.189 0.000 1.254 147 Y CB -0.359 37.957 38.460 -0.240 0.000 1.000 147 Y HN -0.176 nan 8.280 nan 0.000 0.554 148 K N 0.520 120.701 120.400 -0.365 0.000 2.444 148 K HA 0.035 4.363 4.320 0.014 0.000 0.193 148 K C -0.194 176.428 176.600 0.037 0.000 1.024 148 K CA 0.133 56.336 56.287 -0.139 0.000 1.077 148 K CB 0.022 32.346 32.500 -0.294 0.000 0.833 148 K HN 0.266 nan 8.250 nan 0.000 0.517 149 E N 2.790 123.084 120.200 0.157 0.000 2.351 149 E HA 0.047 4.406 4.350 0.014 0.000 0.266 149 E C -1.806 174.922 176.600 0.214 0.000 1.031 149 E CA -1.973 54.535 56.400 0.181 0.000 0.911 149 E CB 1.326 31.170 29.700 0.240 0.000 0.986 149 E HN -0.060 nan 8.360 nan 0.000 0.446 150 P HA -0.184 nan 4.420 nan 0.000 0.217 150 P C 0.724 178.098 177.300 0.122 0.000 1.151 150 P CA 1.615 64.757 63.100 0.069 0.000 0.849 150 P CB 0.295 32.007 31.700 0.020 0.000 0.787 151 K N -2.561 117.931 120.400 0.153 0.000 2.296 151 K HA -0.034 4.295 4.320 0.014 0.000 0.200 151 K C 1.859 178.642 176.600 0.304 0.000 1.048 151 K CA 0.546 56.935 56.287 0.171 0.000 0.966 151 K CB -0.408 32.157 32.500 0.110 0.000 0.754 151 K HN 0.116 nan 8.250 nan 0.000 0.466 152 F N 1.739 121.842 119.950 0.256 0.000 2.128 152 F HA -0.134 4.401 4.527 0.014 0.000 0.295 152 F C 1.731 177.804 175.800 0.455 0.000 1.100 152 F CA 1.039 59.291 58.000 0.421 0.000 1.260 152 F CB 0.012 39.334 39.000 0.536 0.000 1.009 152 F HN -0.165 nan 8.300 nan 0.000 0.476 153 I N 0.408 121.129 120.570 0.251 0.000 2.252 153 I HA -0.241 3.937 4.170 0.014 0.000 0.245 153 I C 2.330 178.506 176.117 0.098 0.000 1.102 153 I CA 1.226 62.607 61.300 0.135 0.000 1.385 153 I CB -1.516 36.590 38.000 0.176 0.000 1.064 153 I HN 0.256 nan 8.210 nan 0.000 0.414 154 Q N 0.311 120.172 119.800 0.100 0.000 2.124 154 Q HA -0.252 4.096 4.340 0.014 0.000 0.202 154 Q C 2.209 178.228 176.000 0.031 0.000 0.977 154 Q CA 1.656 57.491 55.803 0.053 0.000 0.850 154 Q CB -0.716 28.051 28.738 0.048 0.000 0.901 154 Q HN 0.535 nan 8.270 nan 0.000 0.429 155 Y N -1.215 119.064 120.300 -0.035 0.000 2.053 155 Y HA -0.297 4.262 4.550 0.014 0.000 0.277 155 Y C 1.604 177.377 175.900 -0.211 0.000 1.159 155 Y CA 2.291 60.307 58.100 -0.140 0.000 1.125 155 Y CB -0.568 37.780 38.460 -0.187 0.000 0.969 155 Y HN 0.222 nan 8.280 nan 0.000 0.492 156 W N -0.977 120.303 121.300 -0.033 0.000 2.436 156 W HA -0.110 4.558 4.660 0.013 0.000 0.284 156 W C 2.452 178.870 176.519 -0.168 0.000 1.225 156 W CA 1.262 58.541 57.345 -0.110 0.000 1.271 156 W CB -0.531 28.852 29.460 -0.127 0.000 1.114 156 W HN -0.116 nan 8.180 nan 0.000 0.559 157 V N 0.610 120.566 119.914 0.071 0.000 2.287 157 V HA -0.328 3.800 4.120 0.014 0.000 0.248 157 V C 1.778 177.824 176.094 -0.079 0.000 1.053 157 V CA 2.272 64.562 62.300 -0.017 0.000 1.027 157 V CB -0.772 31.035 31.823 -0.027 0.000 0.646 157 V HN 0.043 nan 8.190 nan 0.000 0.447 158 D N 0.221 120.539 120.400 -0.137 0.000 2.117 158 D HA -0.128 4.520 4.640 0.014 0.000 0.197 158 D C 2.182 178.351 176.300 -0.220 0.000 0.987 158 D CA 1.643 55.535 54.000 -0.180 0.000 0.829 158 D CB -0.403 40.264 40.800 -0.220 0.000 0.961 158 D HN 0.449 nan 8.370 nan 0.000 0.460 159 A N 0.358 122.977 122.820 -0.335 0.000 1.898 159 A HA -0.120 4.209 4.320 0.014 0.000 0.216 159 A C 2.460 179.997 177.584 -0.078 0.000 1.181 159 A CA 1.259 53.113 52.037 -0.304 0.000 0.620 159 A CB -0.608 18.086 19.000 -0.511 0.000 0.819 159 A HN 0.163 nan 8.150 nan 0.000 0.442 160 V N -0.012 119.903 119.914 0.002 0.000 2.453 160 V HA -0.198 3.931 4.120 0.014 0.000 0.247 160 V C 2.349 178.456 176.094 0.022 0.000 1.048 160 V CA 1.957 64.287 62.300 0.051 0.000 1.049 160 V CB -0.662 31.177 31.823 0.027 0.000 0.672 160 V HN 0.488 nan 8.190 nan 0.000 0.457 161 K N 0.157 120.531 120.400 -0.044 0.000 2.044 161 K HA -0.233 4.096 4.320 0.014 0.000 0.210 161 K C 2.562 179.155 176.600 -0.012 0.000 1.049 161 K CA 1.846 58.108 56.287 -0.042 0.000 0.927 161 K CB -0.413 32.047 32.500 -0.067 0.000 0.713 161 K HN 0.416 nan 8.250 nan 0.000 0.443 162 S N 1.070 116.749 115.700 -0.036 0.000 2.359 162 S HA -0.180 4.298 4.470 0.014 0.000 0.222 162 S C 1.964 176.546 174.600 -0.029 0.000 1.038 162 S CA 1.455 59.634 58.200 -0.036 0.000 1.051 162 S CB -0.275 62.894 63.200 -0.052 0.000 0.944 162 S HN 0.221 nan 8.310 nan 0.000 0.433 163 I N -0.272 120.278 120.570 -0.034 0.000 2.163 163 I HA -0.203 3.975 4.170 0.014 0.000 0.243 163 I C 2.148 178.141 176.117 -0.206 0.000 1.085 163 I CA 1.676 62.897 61.300 -0.132 0.000 1.347 163 I CB -0.482 37.417 38.000 -0.168 0.000 1.044 163 I HN 0.361 nan 8.210 nan 0.000 0.408 164 Y N 1.056 121.230 120.300 -0.211 0.000 2.274 164 Y HA -0.229 4.329 4.550 0.014 0.000 0.290 164 Y C 2.916 178.734 175.900 -0.136 0.000 1.145 164 Y CA 1.657 59.642 58.100 -0.191 0.000 1.203 164 Y CB -0.402 37.966 38.460 -0.153 0.000 0.984 164 Y HN 0.263 nan 8.280 nan 0.000 0.533 165 S N -1.751 113.967 115.700 0.029 0.000 2.561 165 S HA 0.025 4.504 4.470 0.014 0.000 0.225 165 S C 1.945 176.528 174.600 -0.028 0.000 0.977 165 S CA 0.647 58.846 58.200 -0.001 0.000 0.926 165 S CB -0.340 62.857 63.200 -0.006 0.000 0.769 165 S HN 0.369 nan 8.310 nan 0.000 0.533 166 G N 0.508 109.274 108.800 -0.057 0.000 3.126 166 G HA2 0.399 4.368 3.960 0.014 0.000 0.224 166 G HA3 0.399 4.368 3.960 0.014 0.000 0.224 166 G C 0.224 175.082 174.900 -0.069 0.000 1.142 166 G CA -0.514 44.555 45.100 -0.051 0.000 0.759 166 G HN 0.401 nan 8.290 nan 0.000 0.550 167 M N 1.757 121.288 119.600 -0.116 0.000 2.274 167 M HA 0.295 4.783 4.480 0.014 0.000 0.344 167 M C 0.813 177.075 176.300 -0.063 0.000 1.161 167 M CA -0.449 54.775 55.300 -0.126 0.000 1.126 167 M CB 1.716 34.170 32.600 -0.244 0.000 1.522 167 M HN 0.154 nan 8.290 nan 0.000 0.461 168 S N 0.437 116.111 115.700 -0.042 0.000 2.579 168 S HA 0.053 4.531 4.470 0.014 0.000 0.275 168 S C 0.451 175.037 174.600 -0.024 0.000 1.345 168 S CA -0.598 57.588 58.200 -0.022 0.000 1.031 168 S CB 0.685 63.879 63.200 -0.010 0.000 0.892 168 S HN 0.670 nan 8.310 nan 0.000 0.529 169 D N 1.711 122.104 120.400 -0.011 0.000 2.218 169 D HA -0.020 4.628 4.640 0.014 0.000 0.204 169 D C 2.098 178.398 176.300 -0.001 0.000 0.976 169 D CA 1.530 55.528 54.000 -0.003 0.000 0.853 169 D CB -0.627 40.175 40.800 0.003 0.000 0.939 169 D HN 0.712 nan 8.370 nan 0.000 0.481 170 A N 0.735 123.553 122.820 -0.003 0.000 1.873 170 A HA -0.178 4.150 4.320 0.014 0.000 0.215 170 A C 2.130 179.712 177.584 -0.004 0.000 1.186 170 A CA 1.420 53.457 52.037 0.001 0.000 0.616 170 A CB -0.495 18.506 19.000 0.003 0.000 0.823 170 A HN 0.192 nan 8.150 nan 0.000 0.442 171 E N -0.337 119.853 120.200 -0.016 0.000 2.110 171 E HA -0.205 4.154 4.350 0.014 0.000 0.193 171 E C 2.265 178.825 176.600 -0.066 0.000 0.988 171 E CA 0.799 57.179 56.400 -0.032 0.000 0.804 171 E CB -0.135 29.542 29.700 -0.038 0.000 0.745 171 E HN 0.494 nan 8.360 nan 0.000 0.458 172 R N -0.341 120.116 120.500 -0.071 0.000 2.117 172 R HA -0.203 4.145 4.340 0.014 0.000 0.243 172 R C 2.489 178.801 176.300 0.020 0.000 1.143 172 R CA 1.828 57.898 56.100 -0.049 0.000 0.968 172 R CB -0.409 29.903 30.300 0.019 0.000 0.863 172 R HN 0.303 nan 8.270 nan 0.000 0.444 173 E N 0.830 121.044 120.200 0.024 0.000 2.274 173 E HA -0.119 4.239 4.350 0.014 0.000 0.194 173 E C 1.698 178.342 176.600 0.073 0.000 0.996 173 E CA 1.679 58.107 56.400 0.048 0.000 0.840 173 E CB -0.449 29.271 29.700 0.033 0.000 0.772 173 E HN 0.555 nan 8.360 nan 0.000 0.491 174 K N -0.237 120.193 120.400 0.050 0.000 2.498 174 K HA 0.797 5.125 4.320 0.014 0.000 0.207 174 K C 0.568 177.204 176.600 0.060 0.000 1.033 174 K CA 0.433 56.772 56.287 0.086 0.000 1.138 174 K CB -0.033 32.492 32.500 0.042 0.000 0.860 174 K HN 0.775 nan 8.250 nan 0.000 0.490 175 A N -0.213 122.589 122.820 -0.031 0.000 2.337 175 A HA 0.844 5.172 4.320 0.014 0.000 0.331 175 A C -0.844 176.492 177.584 -0.414 0.000 1.137 175 A CA -0.654 51.235 52.037 -0.247 0.000 0.807 175 A CB 1.883 20.679 19.000 -0.339 0.000 1.250 175 A HN 0.703 nan 8.150 nan 0.000 0.468 176 V N 2.621 122.127 119.914 -0.681 0.000 2.760 176 V HA 0.563 4.691 4.120 0.014 0.000 0.309 176 V C -1.426 174.452 176.094 -0.360 0.000 1.077 176 V CA -0.711 61.155 62.300 -0.723 0.000 0.910 176 V CB 1.756 32.682 31.823 -1.496 0.000 1.008 176 V HN 1.017 nan 8.190 nan 0.000 0.424 177 L N 7.787 128.911 121.223 -0.165 0.000 2.278 177 L HA 0.579 4.928 4.340 0.014 0.000 0.287 177 L C -0.493 176.292 176.870 -0.142 0.000 1.072 177 L CA 0.498 55.279 54.840 -0.098 0.000 0.819 177 L CB 0.658 42.686 42.059 -0.053 0.000 1.176 177 L HN 0.568 nan 8.230 nan 0.000 0.435 178 I N 6.436 126.876 120.570 -0.216 0.000 2.328 178 I HA 0.280 4.458 4.170 0.014 0.000 0.287 178 I C -0.632 175.398 176.117 -0.144 0.000 1.012 178 I CA -0.745 60.443 61.300 -0.186 0.000 1.195 178 I CB 1.459 39.304 38.000 -0.257 0.000 1.350 178 I HN 0.287 nan 8.210 nan 0.000 0.464 179 V N 5.946 125.771 119.914 -0.148 0.000 2.407 179 V HA 0.467 4.596 4.120 0.014 0.000 0.278 179 V C 0.264 176.197 176.094 -0.269 0.000 1.037 179 V CA -0.236 61.938 62.300 -0.210 0.000 0.900 179 V CB 1.389 33.082 31.823 -0.215 0.000 0.983 179 V HN 0.892 nan 8.190 nan 0.000 0.459 180 S N 3.481 119.036 115.700 -0.242 0.000 2.627 180 S HA 1.005 5.483 4.470 0.014 0.000 0.283 180 S C -0.640 173.828 174.600 -0.220 0.000 1.127 180 S CA -0.221 57.813 58.200 -0.276 0.000 0.863 180 S CB 2.496 65.659 63.200 -0.061 0.000 1.121 180 S HN 1.494 nan 8.310 nan 0.000 0.479 181 A N 0.597 123.255 122.820 -0.269 0.000 2.602 181 A HA 0.671 5.000 4.320 0.014 0.000 0.290 181 A C -1.062 176.701 177.584 0.299 0.000 1.114 181 A CA -0.717 51.282 52.037 -0.064 0.000 0.683 181 A CB 0.573 19.431 19.000 -0.237 0.000 1.281 181 A HN 0.994 nan 8.150 nan 0.000 0.416 182 H N 1.020 120.218 119.070 0.214 0.000 2.928 182 H HA 0.267 4.831 4.556 0.013 0.000 0.338 182 H C 0.655 176.333 175.328 0.583 0.000 1.047 182 H CA 1.548 57.839 56.048 0.404 0.000 1.435 182 H CB 0.994 30.889 29.762 0.221 0.000 1.428 182 H HN 0.664 nan 8.280 nan 0.000 0.590 183 S N 3.833 119.967 115.700 0.724 0.000 2.592 183 S HA 0.430 4.908 4.470 0.014 0.000 0.271 183 S C -0.137 174.864 174.600 0.668 0.000 1.326 183 S CA -0.684 57.867 58.200 0.585 0.000 1.024 183 S CB 0.289 63.740 63.200 0.417 0.000 0.921 183 S HN 0.548 nan 8.310 nan 0.000 0.527 184 L N 3.225 124.607 121.223 0.264 0.000 2.350 184 L HA 0.522 4.871 4.340 0.014 0.000 0.260 184 L C -2.410 174.167 176.870 -0.488 0.000 1.015 184 L CA -2.794 51.970 54.840 -0.127 0.000 0.821 184 L CB 2.298 44.256 42.059 -0.168 0.000 1.370 184 L HN 0.469 nan 8.230 nan 0.000 0.416 185 P HA -0.015 nan 4.420 nan 0.000 0.265 185 P C -0.063 176.980 177.300 -0.428 0.000 1.187 185 P CA 0.224 62.786 63.100 -0.896 0.000 0.766 185 P CB 0.452 31.663 31.700 -0.815 0.000 0.820 186 E N 2.005 122.023 120.200 -0.303 0.000 2.401 186 E HA -0.190 4.168 4.350 0.014 0.000 0.199 186 E C 1.319 177.828 176.600 -0.153 0.000 1.023 186 E CA 0.672 56.955 56.400 -0.195 0.000 0.859 186 E CB -0.009 29.611 29.700 -0.133 0.000 0.780 186 E HN 0.385 nan 8.360 nan 0.000 0.523 187 K N 0.566 120.866 120.400 -0.168 0.000 2.209 187 K HA -0.155 4.174 4.320 0.014 0.000 0.204 187 K C 2.143 178.690 176.600 -0.088 0.000 1.048 187 K CA 0.921 57.139 56.287 -0.116 0.000 0.940 187 K CB -0.667 31.760 32.500 -0.121 0.000 0.729 187 K HN 0.417 nan 8.250 nan 0.000 0.451 188 I N -1.893 118.616 120.570 -0.102 0.000 2.454 188 I HA -0.156 4.022 4.170 0.014 0.000 0.254 188 I C 2.090 178.194 176.117 -0.022 0.000 1.156 188 I CA 1.046 62.312 61.300 -0.055 0.000 1.433 188 I CB -0.395 37.572 38.000 -0.056 0.000 1.082 188 I HN -0.120 nan 8.210 nan 0.000 0.432 189 I N 2.005 122.550 120.570 -0.041 0.000 2.163 189 I HA -0.199 3.980 4.170 0.014 0.000 0.240 189 I C 3.013 179.124 176.117 -0.010 0.000 1.081 189 I CA 1.421 62.707 61.300 -0.022 0.000 1.353 189 I CB -0.515 37.458 38.000 -0.045 0.000 1.054 189 I HN 0.297 nan 8.210 nan 0.000 0.407 190 A N 0.392 123.199 122.820 -0.021 0.000 1.978 190 A HA -0.223 4.106 4.320 0.014 0.000 0.220 190 A C 2.328 179.909 177.584 -0.004 0.000 1.170 190 A CA 1.666 53.694 52.037 -0.014 0.000 0.636 190 A CB -0.633 18.354 19.000 -0.021 0.000 0.810 190 A HN 0.383 nan 8.150 nan 0.000 0.448 191 M N -1.932 117.665 119.600 -0.005 0.000 2.394 191 M HA 0.063 4.552 4.480 0.014 0.000 0.264 191 M C 1.432 177.748 176.300 0.026 0.000 1.073 191 M CA 1.188 56.492 55.300 0.007 0.000 1.111 191 M CB 0.095 32.696 32.600 0.002 0.000 1.401 191 M HN 0.679 nan 8.290 nan 0.000 0.448 192 G N 0.045 108.865 108.800 0.034 0.000 2.159 192 G HA2 -0.167 3.801 3.960 0.014 0.000 0.170 192 G HA3 -0.167 3.801 3.960 0.014 0.000 0.170 192 G C -0.310 174.641 174.900 0.085 0.000 1.007 192 G CA -0.330 44.800 45.100 0.049 0.000 0.672 192 G HN 0.409 nan 8.290 nan 0.000 0.507 193 D N 1.461 121.922 120.400 0.102 0.000 2.358 193 D HA 0.350 4.998 4.640 0.014 0.000 0.258 193 D C -0.960 175.447 176.300 0.180 0.000 1.223 193 D CA -1.142 52.964 54.000 0.175 0.000 0.886 193 D CB 1.501 42.382 40.800 0.135 0.000 1.120 193 D HN 0.195 nan 8.370 nan 0.000 0.482 194 P HA -0.036 nan 4.420 nan 0.000 0.256 194 P C 0.966 178.390 177.300 0.206 0.000 1.384 194 P CA -0.160 63.038 63.100 0.163 0.000 0.879 194 P CB -0.053 31.712 31.700 0.109 0.000 1.403 195 Y N 3.939 124.309 120.300 0.116 0.000 2.081 195 Y HA -0.135 4.423 4.550 0.014 0.000 0.280 195 Y C -0.771 175.175 175.900 0.077 0.000 1.163 195 Y CA 1.786 59.938 58.100 0.087 0.000 1.135 195 Y CB -2.065 36.446 38.460 0.086 0.000 0.970 195 Y HN 0.056 nan 8.280 nan 0.000 0.498 196 P HA -0.124 nan 4.420 nan 0.000 0.218 196 P C 0.959 178.254 177.300 -0.007 0.000 1.149 196 P CA 1.987 65.133 63.100 0.077 0.000 0.817 196 P CB -0.017 31.733 31.700 0.085 0.000 0.785 197 D N 0.241 120.638 120.400 -0.004 0.000 2.117 197 D HA -0.154 4.495 4.640 0.014 0.000 0.197 197 D C 2.208 178.450 176.300 -0.096 0.000 0.987 197 D CA 1.097 55.083 54.000 -0.022 0.000 0.829 197 D CB -0.508 40.303 40.800 0.019 0.000 0.961 197 D HN 0.342 nan 8.370 nan 0.000 0.460 198 Q N -0.093 119.608 119.800 -0.165 0.000 2.124 198 Q HA -0.108 4.240 4.340 0.014 0.000 0.202 198 Q C 2.273 177.963 176.000 -0.516 0.000 0.977 198 Q CA 0.522 56.061 55.803 -0.439 0.000 0.850 198 Q CB -0.087 28.346 28.738 -0.509 0.000 0.901 198 Q HN 0.176 nan 8.270 nan 0.000 0.429 199 L N 1.216 122.105 121.223 -0.556 0.000 2.056 199 L HA -0.161 4.188 4.340 0.014 0.000 0.207 199 L C 1.590 178.263 176.870 -0.328 0.000 1.078 199 L CA 1.722 56.193 54.840 -0.615 0.000 0.749 199 L CB -0.495 41.075 42.059 -0.816 0.000 0.901 199 L HN 0.183 nan 8.230 nan 0.000 0.433 200 N N -0.780 117.783 118.700 -0.228 0.000 2.069 200 N HA -0.264 4.484 4.740 0.014 0.000 0.191 200 N C 1.757 177.196 175.510 -0.117 0.000 1.031 200 N CA 1.495 54.469 53.050 -0.125 0.000 0.852 200 N CB -0.130 38.317 38.487 -0.065 0.000 1.018 200 N HN 0.489 nan 8.380 nan 0.000 0.423 201 E N 0.266 120.376 120.200 -0.150 0.000 2.077 201 E HA -0.148 4.210 4.350 0.014 0.000 0.193 201 E C 1.571 177.945 176.600 -0.375 0.000 0.989 201 E CA 1.198 57.447 56.400 -0.251 0.000 0.800 201 E CB 0.153 29.780 29.700 -0.122 0.000 0.746 201 E HN 0.310 nan 8.360 nan 0.000 0.452 202 T N 0.687 115.174 114.554 -0.112 0.000 2.684 202 T HA -0.182 4.176 4.350 0.014 0.000 0.267 202 T C 1.896 176.565 174.700 -0.051 0.000 1.036 202 T CA 1.355 63.500 62.100 0.076 0.000 1.148 202 T CB -0.353 68.685 68.868 0.283 0.000 0.863 202 T HN 0.308 nan 8.240 nan 0.000 0.436 203 A N 2.115 124.863 122.820 -0.120 0.000 1.883 203 A HA -0.206 4.122 4.320 0.014 0.000 0.217 203 A C 2.129 179.546 177.584 -0.278 0.000 1.186 203 A CA 1.984 53.928 52.037 -0.155 0.000 0.624 203 A CB -0.797 18.186 19.000 -0.028 0.000 0.822 203 A HN 0.363 nan 8.150 nan 0.000 0.444 204 D N -1.326 118.969 120.400 -0.175 0.000 2.123 204 D HA -0.147 4.502 4.640 0.014 0.000 0.196 204 D C 1.769 178.013 176.300 -0.093 0.000 0.992 204 D CA 1.376 55.277 54.000 -0.165 0.000 0.833 204 D CB -0.432 40.331 40.800 -0.063 0.000 0.954 204 D HN 0.748 nan 8.370 nan 0.000 0.455 205 Y N 0.431 120.692 120.300 -0.065 0.000 2.163 205 Y HA -0.091 4.468 4.550 0.014 0.000 0.288 205 Y C 2.552 178.389 175.900 -0.105 0.000 1.136 205 Y CA 0.095 58.170 58.100 -0.042 0.000 1.147 205 Y CB -0.077 38.409 38.460 0.044 0.000 0.987 205 Y HN -0.086 nan 8.280 nan 0.000 0.509 206 I N -0.052 120.536 120.570 0.030 0.000 2.179 206 I HA -0.316 3.862 4.170 0.014 0.000 0.242 206 I C 2.677 178.671 176.117 -0.205 0.000 1.088 206 I CA 1.115 62.372 61.300 -0.071 0.000 1.357 206 I CB -0.541 37.400 38.000 -0.097 0.000 1.051 206 I HN 0.170 nan 8.210 nan 0.000 0.409 207 A N 0.983 123.565 122.820 -0.397 0.000 1.902 207 A HA -0.269 4.059 4.320 0.014 0.000 0.217 207 A C 2.395 179.771 177.584 -0.346 0.000 1.181 207 A CA 2.122 53.830 52.037 -0.548 0.000 0.623 207 A CB -0.692 17.547 19.000 -1.270 0.000 0.818 207 A HN 0.427 nan 8.150 nan 0.000 0.443 208 R N -0.513 119.838 120.500 -0.248 0.000 2.070 208 R HA -0.060 4.288 4.340 0.014 0.000 0.233 208 R C 2.177 178.419 176.300 -0.097 0.000 1.137 208 R CA 1.942 57.970 56.100 -0.120 0.000 0.945 208 R CB -0.895 29.384 30.300 -0.035 0.000 0.845 208 R HN 0.357 nan 8.270 nan 0.000 0.430 209 G N -0.610 108.141 108.800 -0.082 0.000 2.448 209 G HA2 -0.138 3.830 3.960 0.014 0.000 0.218 209 G HA3 -0.138 3.830 3.960 0.014 0.000 0.218 209 G C 1.393 176.236 174.900 -0.095 0.000 1.135 209 G CA 0.485 45.543 45.100 -0.070 0.000 0.784 209 G HN 0.491 nan 8.290 nan 0.000 0.543 210 A N -0.002 122.735 122.820 -0.139 0.000 2.169 210 A HA 0.329 4.657 4.320 0.014 0.000 0.212 210 A C 1.010 178.469 177.584 -0.207 0.000 1.153 210 A CA 0.967 52.897 52.037 -0.178 0.000 0.756 210 A CB -0.183 18.674 19.000 -0.237 0.000 0.813 210 A HN 0.434 nan 8.150 nan 0.000 0.471 211 E N -1.036 119.055 120.200 -0.182 0.000 2.416 211 E HA -0.132 4.226 4.350 0.014 0.000 0.249 211 E C -0.755 175.717 176.600 -0.213 0.000 1.124 211 E CA 0.373 56.680 56.400 -0.155 0.000 0.732 211 E CB -2.082 27.556 29.700 -0.103 0.000 1.286 211 E HN 0.286 nan 8.360 nan 0.000 0.394 212 V N 0.515 120.246 119.914 -0.305 0.000 2.406 212 V HA 0.329 4.458 4.120 0.014 0.000 0.272 212 V C 1.436 177.441 176.094 -0.149 0.000 1.043 212 V CA 0.717 62.782 62.300 -0.393 0.000 0.915 212 V CB 1.431 32.871 31.823 -0.637 0.000 0.988 212 V HN 0.483 nan 8.190 nan 0.000 0.466 213 A N 4.926 127.708 122.820 -0.064 0.000 1.930 213 A HA -0.004 4.325 4.320 0.014 0.000 0.217 213 A C 0.889 178.507 177.584 0.056 0.000 1.175 213 A CA 1.131 53.178 52.037 0.016 0.000 0.627 213 A CB -0.167 18.851 19.000 0.030 0.000 0.815 213 A HN 0.746 nan 8.150 nan 0.000 0.443 214 N N -0.837 117.887 118.700 0.040 0.000 2.346 214 N HA 0.563 5.311 4.740 0.014 0.000 0.289 214 N C -1.163 174.353 175.510 0.010 0.000 1.027 214 N CA -0.262 52.776 53.050 -0.019 0.000 0.864 214 N CB 1.637 40.064 38.487 -0.100 0.000 1.370 214 N HN 0.505 nan 8.380 nan 0.000 0.481 215 Y N -0.885 119.295 120.300 -0.200 0.000 2.655 215 Y HA 0.907 5.466 4.550 0.014 0.000 0.336 215 Y C -1.425 174.369 175.900 -0.177 0.000 1.154 215 Y CA -1.396 56.580 58.100 -0.206 0.000 1.055 215 Y CB 1.269 39.622 38.460 -0.179 0.000 1.295 215 Y HN 0.560 nan 8.280 nan 0.000 0.465 216 A N 0.768 123.536 122.820 -0.086 0.000 2.594 216 A HA 0.644 4.972 4.320 0.014 0.000 0.296 216 A C -2.210 175.327 177.584 -0.078 0.000 1.061 216 A CA -0.765 51.194 52.037 -0.130 0.000 0.689 216 A CB 1.409 20.349 19.000 -0.100 0.000 1.280 216 A HN 0.764 nan 8.150 nan 0.000 0.406 217 V N 1.324 121.177 119.914 -0.101 0.000 2.427 217 V HA 0.748 4.876 4.120 0.014 0.000 0.286 217 V C 0.832 176.808 176.094 -0.196 0.000 1.034 217 V CA 0.642 62.827 62.300 -0.191 0.000 0.893 217 V CB 1.437 33.130 31.823 -0.216 0.000 0.982 217 V HN 1.415 nan 8.190 nan 0.000 0.452 218 G N 3.093 111.702 108.800 -0.317 0.000 2.730 218 G HA2 0.717 4.686 3.960 0.014 0.000 0.289 218 G HA3 0.717 4.686 3.960 0.014 0.000 0.289 218 G C -2.160 172.432 174.900 -0.514 0.000 1.341 218 G CA -0.645 44.325 45.100 -0.217 0.000 0.932 218 G HN 0.567 nan 8.290 nan 0.000 0.481 219 W N -0.593 120.728 121.300 0.036 0.000 2.962 219 W HA 0.664 5.332 4.660 0.013 0.000 0.341 219 W C -0.011 176.537 176.519 0.048 0.000 1.155 219 W CA -0.599 56.772 57.345 0.043 0.000 1.165 219 W CB 2.031 31.517 29.460 0.043 0.000 1.435 219 W HN 0.771 nan 8.180 nan 0.000 0.546 220 Q N -0.796 119.178 119.800 0.291 0.000 2.511 220 Q HA 0.616 4.965 4.340 0.014 0.000 0.289 220 Q C -0.304 175.659 176.000 -0.062 0.000 1.021 220 Q CA -0.849 55.017 55.803 0.106 0.000 0.785 220 Q CB 1.821 30.604 28.738 0.075 0.000 1.472 220 Q HN 0.492 nan 8.270 nan 0.000 0.411 221 S N -1.864 113.722 115.700 -0.189 0.000 3.482 221 S HA -0.180 4.298 4.470 0.014 0.000 0.294 221 S C 0.197 174.513 174.600 -0.473 0.000 1.244 221 S CA 0.687 58.652 58.200 -0.391 0.000 0.911 221 S CB -2.118 60.713 63.200 -0.615 0.000 1.070 221 S HN 1.069 nan 8.310 nan 0.000 0.614 222 A N 1.219 123.805 122.820 -0.389 0.000 2.511 222 A HA 0.576 4.905 4.320 0.014 0.000 0.242 222 A C 1.178 178.099 177.584 -1.104 0.000 1.069 222 A CA 0.521 52.110 52.037 -0.747 0.000 0.763 222 A CB -0.010 18.683 19.000 -0.511 0.000 1.001 222 A HN 0.986 nan 8.150 nan 0.000 0.498 223 G N 1.095 108.662 108.800 -2.055 0.000 2.570 223 G HA2 0.365 4.334 3.960 0.014 0.000 0.276 223 G HA3 0.365 4.334 3.960 0.014 0.000 0.276 223 G C -0.003 174.480 174.900 -0.694 0.000 1.346 223 G CA -0.292 44.175 45.100 -1.056 0.000 1.034 223 G HN 0.976 nan 8.290 nan 0.000 0.512 224 N N 0.187 118.777 118.700 -0.184 0.000 2.706 224 N HA 0.293 5.041 4.740 0.014 0.000 0.240 224 N C -0.509 175.069 175.510 0.113 0.000 1.039 224 N CA -0.499 52.522 53.050 -0.049 0.000 0.888 224 N CB 1.235 39.698 38.487 -0.040 0.000 1.128 224 N HN 0.597 nan 8.380 nan 0.000 0.512 225 T N -2.171 112.520 114.554 0.228 0.000 2.901 225 T HA 0.531 4.889 4.350 0.014 0.000 0.293 225 T C -1.949 172.857 174.700 0.175 0.000 1.084 225 T CA -1.288 60.958 62.100 0.244 0.000 1.008 225 T CB 1.846 70.931 68.868 0.362 0.000 1.170 225 T HN -0.061 nan 8.240 nan 0.000 0.509 226 P HA 0.139 nan 4.420 nan 0.000 0.219 226 P C -0.246 177.103 177.300 0.081 0.000 1.150 226 P CA 0.556 63.703 63.100 0.078 0.000 0.814 226 P CB -0.102 31.626 31.700 0.046 0.000 0.787 227 D N 1.481 121.927 120.400 0.076 0.000 2.425 227 D HA 0.084 4.732 4.640 0.014 0.000 0.247 227 D C -2.088 174.266 176.300 0.091 0.000 1.147 227 D CA -1.316 52.700 54.000 0.026 0.000 0.879 227 D CB 0.002 40.762 40.800 -0.066 0.000 1.179 227 D HN 0.180 nan 8.370 nan 0.000 0.456 228 P HA 0.089 nan 4.420 nan 0.000 0.271 228 P C -0.589 176.757 177.300 0.077 0.000 1.218 228 P CA -0.317 62.856 63.100 0.121 0.000 0.780 228 P CB 0.518 32.245 31.700 0.046 0.000 0.901 229 W N 1.752 123.015 121.300 -0.063 0.000 2.509 229 W HA 0.438 5.107 4.660 0.014 0.000 0.351 229 W C 0.481 176.904 176.519 -0.159 0.000 1.107 229 W CA -0.680 56.607 57.345 -0.097 0.000 1.264 229 W CB 0.254 29.676 29.460 -0.063 0.000 1.312 229 W HN 0.200 nan 8.180 nan 0.000 0.608 230 I N 2.856 123.375 120.570 -0.085 0.000 2.741 230 I HA 0.218 4.396 4.170 0.014 0.000 0.288 230 I C 1.034 176.969 176.117 -0.303 0.000 1.192 230 I CA 0.805 61.883 61.300 -0.369 0.000 1.426 230 I CB -0.487 36.969 38.000 -0.906 0.000 1.367 230 I HN 0.485 nan 8.210 nan 0.000 0.563 231 G N 6.800 115.504 108.800 -0.160 0.000 3.042 231 G HA2 0.740 4.708 3.960 0.014 0.000 0.278 231 G HA3 0.740 4.708 3.960 0.014 0.000 0.278 231 G C -2.797 172.217 174.900 0.191 0.000 1.371 231 G CA -1.016 44.122 45.100 0.062 0.000 1.009 231 G HN 0.428 nan 8.290 nan 0.000 0.523 232 P HA 0.207 nan 4.420 nan 0.000 0.282 232 P C -0.784 176.671 177.300 0.259 0.000 1.249 232 P CA -0.432 62.790 63.100 0.203 0.000 0.806 232 P CB 1.461 33.254 31.700 0.156 0.000 0.984 233 D N 0.961 121.468 120.400 0.178 0.000 2.399 233 D HA -0.035 4.614 4.640 0.014 0.000 0.241 233 D C 1.497 177.875 176.300 0.130 0.000 1.133 233 D CA -0.250 53.844 54.000 0.157 0.000 0.890 233 D CB 1.482 42.334 40.800 0.086 0.000 1.201 233 D HN 0.152 nan 8.370 nan 0.000 0.432 234 V N 1.902 121.890 119.914 0.124 0.000 2.453 234 V HA -0.300 3.828 4.120 0.014 0.000 0.252 234 V C 2.101 178.254 176.094 0.098 0.000 1.068 234 V CA 1.551 63.930 62.300 0.131 0.000 1.070 234 V CB -0.907 31.009 31.823 0.156 0.000 0.664 234 V HN 0.569 nan 8.190 nan 0.000 0.461 235 Q N 0.370 120.197 119.800 0.045 0.000 2.079 235 Q HA -0.146 4.202 4.340 0.014 0.000 0.200 235 Q C 2.181 178.189 176.000 0.014 0.000 0.974 235 Q CA 1.857 57.663 55.803 0.004 0.000 0.840 235 Q CB -0.295 28.435 28.738 -0.014 0.000 0.898 235 Q HN 0.714 nan 8.270 nan 0.000 0.430 236 D N 0.703 121.126 120.400 0.038 0.000 2.123 236 D HA -0.121 4.527 4.640 0.014 0.000 0.200 236 D C 1.971 178.311 176.300 0.067 0.000 0.976 236 D CA 0.665 54.692 54.000 0.046 0.000 0.831 236 D CB -0.074 40.758 40.800 0.053 0.000 0.974 236 D HN 0.101 nan 8.370 nan 0.000 0.469 237 L N 1.421 122.698 121.223 0.091 0.000 2.079 237 L HA -0.148 4.200 4.340 0.014 0.000 0.210 237 L C 2.174 179.126 176.870 0.137 0.000 1.081 237 L CA 1.683 56.596 54.840 0.122 0.000 0.752 237 L CB -0.916 41.220 42.059 0.129 0.000 0.896 237 L HN -0.079 nan 8.230 nan 0.000 0.433 238 T N -0.482 114.107 114.554 0.058 0.000 2.684 238 T HA -0.193 4.165 4.350 0.014 0.000 0.267 238 T C 2.000 176.693 174.700 -0.011 0.000 1.036 238 T CA 1.707 63.738 62.100 -0.116 0.000 1.148 238 T CB -0.221 68.443 68.868 -0.340 0.000 0.863 238 T HN 0.381 nan 8.240 nan 0.000 0.436 239 R N 0.806 121.316 120.500 0.016 0.000 2.081 239 R HA -0.062 4.286 4.340 0.014 0.000 0.235 239 R C 2.575 178.942 176.300 0.111 0.000 1.131 239 R CA 1.370 57.504 56.100 0.056 0.000 0.960 239 R CB -0.201 30.116 30.300 0.030 0.000 0.856 239 R HN 0.566 nan 8.270 nan 0.000 0.436 240 E N 0.699 120.974 120.200 0.124 0.000 2.031 240 E HA -0.170 4.188 4.350 0.014 0.000 0.193 240 E C 2.070 178.789 176.600 0.199 0.000 0.994 240 E CA 1.100 57.579 56.400 0.132 0.000 0.800 240 E CB -0.108 29.669 29.700 0.130 0.000 0.752 240 E HN 0.256 nan 8.360 nan 0.000 0.447 241 L N 1.023 122.446 121.223 0.334 0.000 2.141 241 L HA -0.155 4.193 4.340 0.014 0.000 0.209 241 L C 2.330 179.466 176.870 0.443 0.000 1.094 241 L CA 0.909 56.063 54.840 0.523 0.000 0.763 241 L CB -0.363 42.105 42.059 0.682 0.000 0.908 241 L HN 0.168 nan 8.230 nan 0.000 0.437 242 N N 0.140 119.114 118.700 0.457 0.000 2.244 242 N HA -0.187 4.562 4.740 0.014 0.000 0.183 242 N C 1.872 177.457 175.510 0.125 0.000 1.016 242 N CA 1.560 54.818 53.050 0.347 0.000 0.866 242 N CB 0.130 38.867 38.487 0.417 0.000 0.980 242 N HN 0.352 nan 8.380 nan 0.000 0.430 243 E N 0.278 120.531 120.200 0.088 0.000 2.001 243 E HA -0.091 4.268 4.350 0.014 0.000 0.193 243 E C 2.203 178.744 176.600 -0.098 0.000 0.994 243 E CA 2.097 58.498 56.400 0.001 0.000 0.815 243 E CB -1.515 28.187 29.700 0.004 0.000 0.770 243 E HN 0.649 nan 8.360 nan 0.000 0.453 244 K N -0.590 119.696 120.400 -0.190 0.000 2.296 244 K HA 0.134 4.463 4.320 0.014 0.000 0.200 244 K C 1.824 178.012 176.600 -0.686 0.000 1.048 244 K CA 1.303 57.318 56.287 -0.455 0.000 0.966 244 K CB -0.496 31.639 32.500 -0.609 0.000 0.754 244 K HN 0.682 nan 8.250 nan 0.000 0.466 245 Y N -1.381 118.795 120.300 -0.206 0.000 2.430 245 Y HA 0.324 4.882 4.550 0.014 0.000 0.254 245 Y C 1.659 177.237 175.900 -0.538 0.000 1.088 245 Y CA -0.139 57.693 58.100 -0.447 0.000 1.267 245 Y CB 1.100 39.124 38.460 -0.727 0.000 1.204 245 Y HN 0.305 nan 8.280 nan 0.000 0.515 246 G N 0.562 109.229 108.800 -0.223 0.000 2.246 246 G HA2 -0.320 3.648 3.960 0.014 0.000 0.273 246 G HA3 -0.320 3.648 3.960 0.014 0.000 0.273 246 G C -0.702 174.130 174.900 -0.114 0.000 1.055 246 G CA -0.362 44.666 45.100 -0.120 0.000 0.851 246 G HN 0.251 nan 8.290 nan 0.000 0.500 247 Y N 0.420 120.731 120.300 0.019 0.000 2.465 247 Y HA 0.387 4.945 4.550 0.014 0.000 0.331 247 Y C 1.937 177.764 175.900 -0.122 0.000 1.102 247 Y CA 0.251 58.235 58.100 -0.193 0.000 1.358 247 Y CB 1.016 39.137 38.460 -0.565 0.000 1.213 247 Y HN 0.301 nan 8.280 nan 0.000 0.525 248 T N -2.503 112.084 114.554 0.054 0.000 3.085 248 T HA 0.384 4.742 4.350 0.014 0.000 0.264 248 T C 0.102 174.868 174.700 0.110 0.000 1.019 248 T CA -0.270 61.903 62.100 0.121 0.000 0.910 248 T CB -0.030 68.892 68.868 0.091 0.000 1.059 248 T HN 0.350 nan 8.240 nan 0.000 0.542 249 S N 0.348 116.003 115.700 -0.076 0.000 2.546 249 S HA 0.707 5.185 4.470 0.014 0.000 0.272 249 S C -1.731 172.672 174.600 -0.329 0.000 1.140 249 S CA -0.749 57.450 58.200 -0.001 0.000 0.920 249 S CB 1.334 64.558 63.200 0.040 0.000 1.083 249 S HN 0.349 nan 8.310 nan 0.000 0.476 250 F N 1.296 121.274 119.950 0.045 0.000 2.539 250 F HA 0.511 5.047 4.527 0.014 0.000 0.318 250 F C -0.451 175.209 175.800 -0.233 0.000 1.135 250 F CA -0.847 57.046 58.000 -0.179 0.000 0.915 250 F CB 1.736 40.640 39.000 -0.161 0.000 1.176 250 F HN 0.227 nan 8.300 nan 0.000 0.440 251 V N 4.022 123.807 119.914 -0.215 0.000 2.334 251 V HA 0.276 4.404 4.120 0.014 0.000 0.281 251 V C -0.880 175.066 176.094 -0.246 0.000 1.016 251 V CA -0.990 61.236 62.300 -0.123 0.000 0.832 251 V CB 0.483 32.286 31.823 -0.033 0.000 0.999 251 V HN 0.525 nan 8.190 nan 0.000 0.439 252 Y N 2.927 123.198 120.300 -0.048 0.000 2.383 252 Y HA 0.593 5.152 4.550 0.015 0.000 0.344 252 Y C 0.677 176.582 175.900 0.008 0.000 0.986 252 Y CA -0.450 57.634 58.100 -0.028 0.000 1.175 252 Y CB 1.287 39.722 38.460 -0.042 0.000 1.152 252 Y HN 0.661 nan 8.280 nan 0.000 0.511 253 A N 6.126 128.965 122.820 0.032 0.000 2.644 253 A HA 0.469 4.798 4.320 0.014 0.000 0.343 253 A C -2.671 174.755 177.584 -0.263 0.000 1.324 253 A CA -1.795 50.151 52.037 -0.152 0.000 0.846 253 A CB -0.004 18.801 19.000 -0.325 0.000 1.128 253 A HN 0.437 nan 8.150 nan 0.000 0.484 254 P HA 0.097 nan 4.420 nan 0.000 0.226 254 P C 0.993 178.397 177.300 0.172 0.000 1.783 254 P CA 0.134 63.326 63.100 0.154 0.000 0.980 254 P CB 0.498 32.353 31.700 0.259 0.000 1.967 255 V N 1.329 121.122 119.914 -0.202 0.000 2.720 255 V HA -0.167 3.961 4.120 0.014 0.000 0.256 255 V C 2.358 178.554 176.094 0.170 0.000 1.082 255 V CA 2.575 64.724 62.300 -0.253 0.000 1.101 255 V CB -1.166 30.358 31.823 -0.499 0.000 0.693 255 V HN 0.423 nan 8.190 nan 0.000 0.479 256 G N -1.090 107.772 108.800 0.104 0.000 2.534 256 G HA2 -0.079 3.889 3.960 0.014 0.000 0.217 256 G HA3 -0.079 3.889 3.960 0.014 0.000 0.217 256 G C 0.370 175.157 174.900 -0.188 0.000 1.128 256 G CA 0.058 45.141 45.100 -0.029 0.000 0.784 256 G HN 0.477 nan 8.290 nan 0.000 0.542 257 F N -0.724 119.379 119.950 0.255 0.000 2.458 257 F HA 0.425 4.960 4.527 0.014 0.000 0.330 257 F C 0.947 176.907 175.800 0.268 0.000 1.082 257 F CA -1.121 57.033 58.000 0.256 0.000 0.995 257 F CB 2.119 41.254 39.000 0.224 0.000 1.170 257 F HN -0.117 nan 8.300 nan 0.000 0.478 258 V N -0.956 119.175 119.914 0.362 0.000 3.578 258 V HA 0.717 4.845 4.120 0.014 0.000 0.290 258 V C 0.285 176.350 176.094 -0.048 0.000 1.376 258 V CA 0.260 62.634 62.300 0.124 0.000 1.083 258 V CB -0.399 31.551 31.823 0.212 0.000 0.911 258 V HN 0.742 nan 8.190 nan 0.000 0.433 259 A N -0.301 122.535 122.820 0.026 0.000 2.572 259 A HA 0.709 5.037 4.320 0.014 0.000 0.295 259 A C -0.687 176.778 177.584 -0.199 0.000 1.072 259 A CA -0.637 51.288 52.037 -0.187 0.000 0.691 259 A CB 1.225 19.960 19.000 -0.443 0.000 1.291 259 A HN 0.263 nan 8.150 nan 0.000 0.404 260 E N 1.513 121.610 120.200 -0.172 0.000 1.795 260 E HA 0.240 4.598 4.350 0.014 0.000 0.261 260 E C -0.200 176.358 176.600 -0.070 0.000 1.238 260 E CA 0.487 56.842 56.400 -0.076 0.000 1.001 260 E CB -0.307 29.387 29.700 -0.011 0.000 1.065 260 E HN 0.694 nan 8.360 nan 0.000 0.418 261 H N 0.254 119.362 119.070 0.064 0.000 2.850 261 H HA 0.144 4.709 4.556 0.015 0.000 0.297 261 H C 0.961 176.306 175.328 0.029 0.000 1.508 261 H CA -1.132 54.964 56.048 0.081 0.000 1.513 261 H CB 0.824 30.663 29.762 0.128 0.000 1.803 261 H HN 0.267 nan 8.280 nan 0.000 0.830 262 L N 0.910 122.248 121.223 0.191 0.000 2.081 262 L HA -0.193 4.155 4.340 0.014 0.000 0.212 262 L C 1.556 178.392 176.870 -0.058 0.000 1.080 262 L CA 1.804 56.638 54.840 -0.011 0.000 0.754 262 L CB -0.449 41.486 42.059 -0.206 0.000 0.893 262 L HN 0.594 nan 8.230 nan 0.000 0.433 263 E N -1.342 118.805 120.200 -0.088 0.000 2.150 263 E HA -0.147 4.211 4.350 0.014 0.000 0.193 263 E C 2.126 178.528 176.600 -0.330 0.000 0.985 263 E CA 1.406 57.655 56.400 -0.252 0.000 0.814 263 E CB -0.166 29.287 29.700 -0.413 0.000 0.752 263 E HN 0.398 nan 8.360 nan 0.000 0.466 264 V N 0.306 120.052 119.914 -0.280 0.000 2.379 264 V HA -0.115 4.013 4.120 0.014 0.000 0.243 264 V C 2.087 178.152 176.094 -0.048 0.000 1.035 264 V CA 1.062 63.253 62.300 -0.182 0.000 1.035 264 V CB -0.332 31.422 31.823 -0.116 0.000 0.673 264 V HN 0.219 nan 8.190 nan 0.000 0.457 265 L N -1.585 119.638 121.223 0.001 0.000 2.141 265 L HA -0.157 4.191 4.340 0.014 0.000 0.209 265 L C 2.309 179.216 176.870 0.062 0.000 1.094 265 L CA 1.844 56.711 54.840 0.046 0.000 0.763 265 L CB -0.388 41.718 42.059 0.078 0.000 0.908 265 L HN 0.405 nan 8.230 nan 0.000 0.437 266 Y N 0.090 120.342 120.300 -0.080 0.000 2.351 266 Y HA -0.063 4.497 4.550 0.016 0.000 0.291 266 Y C 2.251 178.096 175.900 -0.091 0.000 1.153 266 Y CA 0.809 58.852 58.100 -0.095 0.000 1.193 266 Y CB 0.223 38.551 38.460 -0.218 0.000 1.187 266 Y HN 0.038 nan 8.280 nan 0.000 0.524 267 D N -0.070 120.356 120.400 0.044 0.000 2.178 267 D HA -0.154 4.494 4.640 0.014 0.000 0.201 267 D C 1.268 177.501 176.300 -0.111 0.000 0.980 267 D CA 1.174 55.154 54.000 -0.034 0.000 0.842 267 D CB -0.058 40.698 40.800 -0.073 0.000 0.948 267 D HN 0.427 nan 8.370 nan 0.000 0.472 268 N N 0.342 118.973 118.700 -0.114 0.000 2.426 268 N HA -0.064 4.684 4.740 0.014 0.000 0.205 268 N C 1.226 176.644 175.510 -0.154 0.000 1.040 268 N CA 0.523 53.499 53.050 -0.124 0.000 0.990 268 N CB -0.370 38.100 38.487 -0.029 0.000 1.215 268 N HN -0.021 nan 8.380 nan 0.000 0.491 269 D N 0.534 120.888 120.400 -0.078 0.000 2.182 269 D HA -0.111 4.537 4.640 0.014 0.000 0.201 269 D C 1.506 177.571 176.300 -0.391 0.000 0.986 269 D CA 0.788 54.670 54.000 -0.196 0.000 0.847 269 D CB -0.175 40.600 40.800 -0.043 0.000 0.942 269 D HN 0.204 nan 8.370 nan 0.000 0.467 270 F N 0.914 120.573 119.950 -0.486 0.000 2.202 270 F HA 0.048 4.585 4.527 0.015 0.000 0.279 270 F C 2.326 177.789 175.800 -0.562 0.000 1.077 270 F CA 0.540 58.181 58.000 -0.598 0.000 1.193 270 F CB 0.197 38.624 39.000 -0.955 0.000 1.090 270 F HN -0.242 nan 8.300 nan 0.000 0.516 271 E N -0.413 119.706 120.200 -0.135 0.000 2.153 271 E HA -0.219 4.139 4.350 0.014 0.000 0.194 271 E C 2.176 178.665 176.600 -0.186 0.000 0.988 271 E CA 1.369 57.711 56.400 -0.097 0.000 0.811 271 E CB -0.294 29.345 29.700 -0.102 0.000 0.746 271 E HN 0.433 nan 8.360 nan 0.000 0.466 272 C N 0.765 119.893 119.300 -0.287 0.000 2.475 272 C HA -0.012 4.456 4.460 0.014 0.000 0.279 272 C C 2.510 177.289 174.990 -0.351 0.000 1.322 272 C CA 0.155 58.974 59.018 -0.331 0.000 1.734 272 C CB -0.455 26.949 27.740 -0.560 0.000 2.005 272 C HN 0.375 nan 8.230 nan 0.000 0.495 273 K N 1.101 121.135 120.400 -0.610 0.000 2.152 273 K HA -0.138 4.191 4.320 0.014 0.000 0.206 273 K C 1.816 178.191 176.600 -0.375 0.000 1.048 273 K CA 1.311 57.206 56.287 -0.654 0.000 0.933 273 K CB -0.123 31.813 32.500 -0.940 0.000 0.721 273 K HN 0.350 nan 8.250 nan 0.000 0.447 274 V N 1.020 120.729 119.914 -0.342 0.000 2.332 274 V HA -0.254 3.875 4.120 0.014 0.000 0.248 274 V C 2.387 178.392 176.094 -0.149 0.000 1.055 274 V CA 1.701 63.865 62.300 -0.227 0.000 1.038 274 V CB -0.273 31.459 31.823 -0.152 0.000 0.651 274 V HN 0.150 nan 8.190 nan 0.000 0.450 275 V N 0.716 120.544 119.914 -0.143 0.000 2.307 275 V HA -0.225 3.904 4.120 0.014 0.000 0.245 275 V C 2.729 178.764 176.094 -0.098 0.000 1.045 275 V CA 2.351 64.585 62.300 -0.110 0.000 1.024 275 V CB -1.541 30.210 31.823 -0.121 0.000 0.651 275 V HN 0.788 nan 8.190 nan 0.000 0.449 276 T N -1.867 112.633 114.554 -0.090 0.000 2.777 276 T HA -0.213 4.145 4.350 0.014 0.000 0.266 276 T C 1.580 176.282 174.700 0.004 0.000 1.040 276 T CA 1.563 63.660 62.100 -0.005 0.000 1.141 276 T CB -0.506 68.440 68.868 0.130 0.000 0.868 276 T HN 0.376 nan 8.240 nan 0.000 0.444 277 D N 1.285 121.651 120.400 -0.056 0.000 2.178 277 D HA -0.041 4.607 4.640 0.014 0.000 0.201 277 D C 2.218 178.495 176.300 -0.038 0.000 0.980 277 D CA 0.872 54.836 54.000 -0.060 0.000 0.842 277 D CB -0.193 40.538 40.800 -0.115 0.000 0.948 277 D HN 0.607 nan 8.370 nan 0.000 0.472 278 E N 0.233 120.409 120.200 -0.040 0.000 2.015 278 E HA -0.097 4.262 4.350 0.014 0.000 0.191 278 E C 2.206 178.807 176.600 0.002 0.000 0.991 278 E CA 0.646 57.032 56.400 -0.024 0.000 0.802 278 E CB -0.051 29.631 29.700 -0.030 0.000 0.759 278 E HN 0.410 nan 8.360 nan 0.000 0.447 279 I N -2.495 118.087 120.570 0.019 0.000 3.444 279 I HA 0.221 4.399 4.170 0.014 0.000 0.287 279 I C 1.039 177.202 176.117 0.077 0.000 1.302 279 I CA 0.648 61.981 61.300 0.055 0.000 1.368 279 I CB -0.266 37.785 38.000 0.085 0.000 1.048 279 I HN 0.137 nan 8.210 nan 0.000 0.487 280 G N 1.481 110.316 108.800 0.060 0.000 2.182 280 G HA2 -0.103 3.865 3.960 0.014 0.000 0.248 280 G HA3 -0.103 3.865 3.960 0.014 0.000 0.248 280 G C 0.089 175.047 174.900 0.097 0.000 1.042 280 G CA 0.072 45.208 45.100 0.060 0.000 0.775 280 G HN 0.980 nan 8.290 nan 0.000 0.501 281 A N -0.660 122.244 122.820 0.139 0.000 2.354 281 A HA 0.871 5.199 4.320 0.014 0.000 0.321 281 A C 0.269 177.968 177.584 0.193 0.000 1.125 281 A CA -0.638 51.534 52.037 0.225 0.000 0.799 281 A CB 1.144 20.410 19.000 0.442 0.000 1.293 281 A HN 0.345 nan 8.150 nan 0.000 0.452 282 K N 0.051 120.572 120.400 0.202 0.000 2.144 282 K HA 0.380 4.709 4.320 0.014 0.000 0.270 282 K C -1.509 175.188 176.600 0.163 0.000 1.005 282 K CA -0.076 56.267 56.287 0.094 0.000 0.932 282 K CB 1.267 33.790 32.500 0.038 0.000 1.021 282 K HN 0.642 nan 8.250 nan 0.000 0.462 283 Y N 1.982 122.177 120.300 -0.174 0.000 2.364 283 Y HA 0.345 4.903 4.550 0.014 0.000 0.340 283 Y C -1.556 174.147 175.900 -0.328 0.000 0.975 283 Y CA -0.677 57.388 58.100 -0.058 0.000 1.089 283 Y CB 0.972 39.397 38.460 -0.058 0.000 1.192 283 Y HN 0.457 nan 8.280 nan 0.000 0.454 284 Y N 5.063 125.126 120.300 -0.395 0.000 2.457 284 Y HA 0.612 5.171 4.550 0.014 0.000 0.343 284 Y C -0.549 175.101 175.900 -0.416 0.000 0.994 284 Y CA -1.172 56.752 58.100 -0.293 0.000 1.031 284 Y CB 1.882 40.262 38.460 -0.134 0.000 1.246 284 Y HN 0.443 nan 8.280 nan 0.000 0.449 285 R N 4.227 124.695 120.500 -0.053 0.000 2.569 285 R HA 0.381 4.729 4.340 0.014 0.000 0.293 285 R C -3.240 173.149 176.300 0.149 0.000 1.186 285 R CA -1.689 54.445 56.100 0.056 0.000 0.956 285 R CB 1.737 32.082 30.300 0.076 0.000 1.196 285 R HN 0.529 nan 8.270 nan 0.000 0.444 286 P HA 0.158 nan 4.420 nan 0.000 0.274 286 P C -0.577 176.800 177.300 0.129 0.000 1.256 286 P CA -0.482 62.704 63.100 0.144 0.000 0.795 286 P CB 0.806 32.597 31.700 0.151 0.000 1.038 287 E N 0.584 120.813 120.200 0.048 0.000 2.465 287 E HA 0.024 4.383 4.350 0.014 0.000 0.260 287 E C 0.146 176.753 176.600 0.011 0.000 0.980 287 E CA 0.058 56.478 56.400 0.034 0.000 0.927 287 E CB 0.088 29.795 29.700 0.012 0.000 0.934 287 E HN 0.191 nan 8.360 nan 0.000 0.459 288 M N 5.757 125.375 119.600 0.030 0.000 2.232 288 M HA 0.094 4.583 4.480 0.014 0.000 0.321 288 M C -1.591 174.586 176.300 -0.205 0.000 1.101 288 M CA -2.220 53.061 55.300 -0.032 0.000 1.181 288 M CB -0.382 32.235 32.600 0.028 0.000 1.432 288 M HN 0.389 nan 8.290 nan 0.000 0.457 289 P HA -0.142 nan 4.420 nan 0.000 0.216 289 P C 0.183 177.197 177.300 -0.476 0.000 1.150 289 P CA 0.975 63.498 63.100 -0.961 0.000 0.837 289 P CB 0.144 30.792 31.700 -1.754 0.000 0.786 290 N N -1.247 117.247 118.700 -0.343 0.000 1.149 290 N HA -0.266 4.483 4.740 0.014 0.000 0.118 290 N C 0.780 176.297 175.510 0.013 0.000 0.756 290 N CA 1.953 54.929 53.050 -0.122 0.000 0.861 290 N CB -1.802 36.649 38.487 -0.060 0.000 1.099 290 N HN 0.183 nan 8.380 nan 0.000 0.597 291 A N 0.178 123.033 122.820 0.059 0.000 2.507 291 A HA 0.350 4.679 4.320 0.014 0.000 0.270 291 A C 0.528 178.173 177.584 0.102 0.000 1.318 291 A CA 0.682 52.787 52.037 0.114 0.000 0.924 291 A CB -0.473 18.573 19.000 0.076 0.000 1.061 291 A HN 0.712 nan 8.150 nan 0.000 0.516 292 S N -0.216 115.542 115.700 0.097 0.000 2.568 292 S HA 0.035 4.514 4.470 0.014 0.000 0.282 292 S C 0.356 175.022 174.600 0.110 0.000 1.338 292 S CA 0.039 58.297 58.200 0.096 0.000 1.045 292 S CB 0.647 63.917 63.200 0.117 0.000 0.873 292 S HN 0.366 nan 8.310 nan 0.000 0.516 293 D N 2.438 122.881 120.400 0.072 0.000 2.178 293 D HA -0.059 4.589 4.640 0.014 0.000 0.201 293 D C 2.127 178.455 176.300 0.046 0.000 0.980 293 D CA 1.638 55.662 54.000 0.040 0.000 0.842 293 D CB -0.606 40.208 40.800 0.023 0.000 0.948 293 D HN 0.759 nan 8.370 nan 0.000 0.472 294 A N 0.315 123.194 122.820 0.098 0.000 1.930 294 A HA -0.142 4.186 4.320 0.014 0.000 0.217 294 A C 1.990 179.661 177.584 0.145 0.000 1.175 294 A CA 0.642 52.752 52.037 0.122 0.000 0.627 294 A CB -0.733 18.375 19.000 0.181 0.000 0.815 294 A HN 0.202 nan 8.150 nan 0.000 0.443 295 F N 0.889 120.819 119.950 -0.034 0.000 2.146 295 F HA -0.126 4.409 4.527 0.014 0.000 0.298 295 F C 1.899 177.636 175.800 -0.105 0.000 1.096 295 F CA 1.027 58.956 58.000 -0.120 0.000 1.275 295 F CB -0.164 38.693 39.000 -0.239 0.000 1.008 295 F HN 0.126 nan 8.300 nan 0.000 0.480 296 I N 0.667 121.119 120.570 -0.196 0.000 2.208 296 I HA -0.289 3.890 4.170 0.014 0.000 0.245 296 I C 1.967 177.918 176.117 -0.277 0.000 1.097 296 I CA 1.530 62.653 61.300 -0.294 0.000 1.363 296 I CB -1.588 36.332 38.000 -0.134 0.000 1.051 296 I HN 0.121 nan 8.210 nan 0.000 0.413 297 D N -0.124 120.179 120.400 -0.161 0.000 2.178 297 D HA -0.170 4.478 4.640 0.014 0.000 0.201 297 D C 2.384 178.590 176.300 -0.156 0.000 0.980 297 D CA 1.019 54.941 54.000 -0.129 0.000 0.842 297 D CB -0.257 40.509 40.800 -0.057 0.000 0.948 297 D HN 0.418 nan 8.370 nan 0.000 0.472 298 C N 0.081 119.278 119.300 -0.171 0.000 2.432 298 C HA -0.067 4.401 4.460 0.014 0.000 0.277 298 C C 2.513 177.290 174.990 -0.356 0.000 1.249 298 C CA 0.439 59.356 59.018 -0.168 0.000 1.725 298 C CB -1.212 26.504 27.740 -0.039 0.000 2.028 298 C HN 0.309 nan 8.230 nan 0.000 0.477 299 L N 0.620 121.487 121.223 -0.593 0.000 2.141 299 L HA -0.079 4.270 4.340 0.014 0.000 0.209 299 L C 2.806 179.397 176.870 -0.464 0.000 1.094 299 L CA 1.870 56.291 54.840 -0.698 0.000 0.763 299 L CB -1.019 40.536 42.059 -0.840 0.000 0.908 299 L HN 0.428 nan 8.230 nan 0.000 0.437 300 T N -0.812 113.529 114.554 -0.355 0.000 2.708 300 T HA -0.177 4.181 4.350 0.014 0.000 0.266 300 T C 1.416 175.984 174.700 -0.221 0.000 1.037 300 T CA 1.527 63.460 62.100 -0.277 0.000 1.146 300 T CB -0.198 68.544 68.868 -0.210 0.000 0.865 300 T HN 0.300 nan 8.240 nan 0.000 0.435 301 D N 0.741 121.032 120.400 -0.182 0.000 2.117 301 D HA -0.075 4.574 4.640 0.014 0.000 0.197 301 D C 2.280 178.506 176.300 -0.124 0.000 0.987 301 D CA 0.799 54.726 54.000 -0.121 0.000 0.829 301 D CB -0.788 39.965 40.800 -0.079 0.000 0.961 301 D HN 0.279 nan 8.370 nan 0.000 0.460 302 V N 0.223 120.026 119.914 -0.185 0.000 2.490 302 V HA -0.184 3.944 4.120 0.014 0.000 0.250 302 V C 1.994 178.005 176.094 -0.138 0.000 1.061 302 V CA 1.454 63.657 62.300 -0.162 0.000 1.064 302 V CB -0.240 31.420 31.823 -0.272 0.000 0.670 302 V HN 0.046 nan 8.190 nan 0.000 0.461 303 V N -0.303 119.495 119.914 -0.193 0.000 2.591 303 V HA -0.085 4.044 4.120 0.014 0.000 0.249 303 V C 2.563 178.614 176.094 -0.072 0.000 1.053 303 V CA 1.695 63.900 62.300 -0.158 0.000 1.068 303 V CB 0.171 31.819 31.823 -0.293 0.000 0.689 303 V HN 0.460 nan 8.190 nan 0.000 0.462 304 V N 0.218 120.086 119.914 -0.077 0.000 2.358 304 V HA -0.242 3.887 4.120 0.014 0.000 0.246 304 V C 2.439 178.535 176.094 0.004 0.000 1.047 304 V CA 2.165 64.463 62.300 -0.004 0.000 1.035 304 V CB -0.616 31.197 31.823 -0.017 0.000 0.658 304 V HN 0.545 nan 8.190 nan 0.000 0.452 305 K N 0.652 121.042 120.400 -0.015 0.000 2.032 305 K HA -0.294 4.034 4.320 0.014 0.000 0.209 305 K C 2.268 178.873 176.600 0.009 0.000 1.048 305 K CA 2.129 58.414 56.287 -0.002 0.000 0.927 305 K CB -0.138 32.359 32.500 -0.004 0.000 0.712 305 K HN 0.290 nan 8.250 nan 0.000 0.441 306 K N 1.596 122.002 120.400 0.011 0.000 2.057 306 K HA -0.138 4.190 4.320 0.014 0.000 0.207 306 K C 2.002 178.608 176.600 0.010 0.000 1.049 306 K CA 1.620 57.921 56.287 0.024 0.000 0.931 306 K CB -0.124 32.398 32.500 0.037 0.000 0.714 306 K HN 0.072 nan 8.250 nan 0.000 0.440 307 K N 0.003 120.417 120.400 0.024 0.000 2.097 307 K HA -0.168 4.160 4.320 0.014 0.000 0.206 307 K C 2.155 178.747 176.600 -0.013 0.000 1.049 307 K CA 1.783 58.076 56.287 0.011 0.000 0.933 307 K CB -0.069 32.481 32.500 0.084 0.000 0.717 307 K HN 0.363 nan 8.250 nan 0.000 0.442 308 E N 0.188 120.390 120.200 0.002 0.000 2.268 308 E HA -0.102 4.257 4.350 0.014 0.000 0.195 308 E C 1.603 178.200 176.600 -0.006 0.000 0.995 308 E CA 1.438 57.836 56.400 -0.002 0.000 0.836 308 E CB -0.513 29.189 29.700 0.004 0.000 0.763 308 E HN 0.330 nan 8.360 nan 0.000 0.491 309 S N -1.232 114.465 115.700 -0.005 0.000 2.548 309 S HA 0.133 4.611 4.470 0.014 0.000 0.215 309 S C 1.564 176.157 174.600 -0.012 0.000 0.976 309 S CA 0.877 59.078 58.200 0.002 0.000 0.908 309 S CB 0.225 63.435 63.200 0.018 0.000 0.781 309 S HN 0.346 nan 8.310 nan 0.000 0.519 310 V N 0.664 120.547 119.914 -0.052 0.000 3.572 310 V HA 0.363 4.491 4.120 0.014 0.000 0.260 310 V C 0.216 176.243 176.094 -0.112 0.000 1.324 310 V CA 0.176 62.405 62.300 -0.119 0.000 1.068 310 V CB -0.331 31.306 31.823 -0.310 0.000 0.837 310 V HN 0.448 nan 8.190 nan 0.000 0.450 311 M N 0.000 119.554 119.600 -0.077 0.000 2.572 311 M HA 0.000 4.488 4.480 0.014 0.000 0.227 311 M CA 0.000 55.267 55.300 -0.056 0.000 0.988 311 M CB 0.000 32.581 32.600 -0.031 0.000 1.302 311 M HN 0.000 nan 8.290 nan 0.000 0.411