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 2yvc_1_A DATA FIRST_RESID 3 DATA SEQUENCE KPINVRVTTM DAELEFAIQP NTTGKQLFDQ VVKTVGLREV WFFGLQYVDS DATA SEQUENCE KGYSTWLKLN KKVTQQDVKK ENPLQFKFRA KFFPEDVSEE LIQEITQRLF DATA SEQUENCE FLQVKEAILN DEIYCPPETA VLLASYAVQA KYGDYNKEIH KPGYLANDRL DATA SEQUENCE LPQRVLEQHK LTKEQWEERI QNWHEEHRGM LREDSMMEYL KIAQDLEMYG DATA SEQUENCE VNYFEIKNKK GTELWLGVDA LGLNIYEHDD KLTPKIGFPW SEIRNISFND DATA SEQUENCE KKFVIKPIDK KAPDFVFYAP RLRINKRILA LCMGNHELYM RRRKP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.615 176.600 0.025 0.000 0.988 3 K CA 0.000 56.299 56.287 0.020 0.000 0.838 3 K CB 0.000 32.511 32.500 0.019 0.000 1.064 4 P HA 0.408 nan 4.420 nan 0.000 0.287 4 P C -0.265 177.062 177.300 0.046 0.000 1.281 4 P CA -0.617 62.506 63.100 0.038 0.000 0.781 4 P CB 0.417 32.140 31.700 0.038 0.000 0.903 5 I N 2.750 123.354 120.570 0.058 0.000 2.337 5 I HA 0.163 4.332 4.170 -0.001 0.000 0.291 5 I C 0.505 176.675 176.117 0.088 0.000 1.046 5 I CA -0.353 60.988 61.300 0.069 0.000 1.324 5 I CB -0.210 37.837 38.000 0.078 0.000 1.409 5 I HN 0.267 nan 8.210 nan 0.000 0.494 6 N N 5.686 124.427 118.700 0.069 0.000 2.458 6 N HA 0.300 5.040 4.740 -0.001 0.000 0.270 6 N C -0.668 174.886 175.510 0.072 0.000 1.102 6 N CA -0.062 53.026 53.050 0.063 0.000 0.967 6 N CB 1.902 40.408 38.487 0.031 0.000 1.078 6 N HN 0.312 nan 8.380 nan 0.000 0.471 7 V N 3.318 123.273 119.914 0.069 0.000 2.483 7 V HA 0.393 4.513 4.120 -0.001 0.000 0.297 7 V C 0.041 176.081 176.094 -0.090 0.000 1.027 7 V CA -0.776 61.579 62.300 0.091 0.000 0.855 7 V CB 1.939 33.889 31.823 0.213 0.000 0.995 7 V HN 0.507 nan 8.190 nan 0.000 0.424 8 R N 3.592 124.083 120.500 -0.014 0.000 2.445 8 R HA 0.781 5.121 4.340 -0.001 0.000 0.308 8 R C -1.727 174.583 176.300 0.017 0.000 0.961 8 R CA -0.408 55.638 56.100 -0.090 0.000 0.862 8 R CB 1.944 32.204 30.300 -0.067 0.000 1.144 8 R HN 0.503 nan 8.270 nan 0.000 0.447 9 V N 4.040 123.903 119.914 -0.086 0.000 2.340 9 V HA 0.174 4.293 4.120 -0.001 0.000 0.277 9 V C -0.039 176.043 176.094 -0.020 0.000 1.017 9 V CA -0.801 61.514 62.300 0.025 0.000 0.820 9 V CB 1.441 33.261 31.823 -0.005 0.000 1.028 9 V HN 0.919 nan 8.190 nan 0.000 0.436 10 T N 1.015 115.587 114.554 0.030 0.000 2.817 10 T HA 0.513 4.862 4.350 -0.001 0.000 0.293 10 T C 0.587 175.320 174.700 0.055 0.000 0.964 10 T CA 0.048 62.152 62.100 0.008 0.000 1.085 10 T CB 1.466 70.338 68.868 0.006 0.000 0.921 10 T HN 0.754 nan 8.240 nan 0.000 0.502 11 T N 1.569 116.128 114.554 0.008 0.000 2.994 11 T HA 0.305 4.654 4.350 -0.001 0.000 0.322 11 T C 1.491 176.221 174.700 0.049 0.000 1.199 11 T CA -0.868 61.270 62.100 0.063 0.000 0.945 11 T CB 0.275 69.114 68.868 -0.049 0.000 1.754 11 T HN 0.489 nan 8.240 nan 0.000 0.571 12 M N 1.118 120.749 119.600 0.051 0.000 2.447 12 M HA 0.082 4.561 4.480 -0.001 0.000 0.264 12 M C 0.855 177.157 176.300 0.003 0.000 1.095 12 M CA 1.257 56.572 55.300 0.025 0.000 1.125 12 M CB -0.730 31.887 32.600 0.028 0.000 1.389 12 M HN 0.845 nan 8.290 nan 0.000 0.459 13 D N -1.236 119.162 120.400 -0.005 0.000 2.527 13 D HA 0.356 4.995 4.640 -0.001 0.000 0.224 13 D C -0.119 176.163 176.300 -0.030 0.000 1.217 13 D CA -0.109 53.882 54.000 -0.014 0.000 0.819 13 D CB 0.320 41.118 40.800 -0.004 0.000 1.061 13 D HN 0.047 nan 8.370 nan 0.000 0.515 14 A N 0.451 123.246 122.820 -0.042 0.000 2.549 14 A HA 0.586 4.905 4.320 -0.001 0.000 0.297 14 A C -1.015 176.532 177.584 -0.062 0.000 1.061 14 A CA -0.822 51.181 52.037 -0.058 0.000 0.690 14 A CB 1.997 20.948 19.000 -0.082 0.000 1.287 14 A HN 0.134 nan 8.150 nan 0.000 0.402 15 E N 1.255 121.415 120.200 -0.065 0.000 2.235 15 E HA 0.754 5.103 4.350 -0.001 0.000 0.265 15 E C -1.965 174.572 176.600 -0.106 0.000 0.940 15 E CA -0.568 55.786 56.400 -0.077 0.000 0.819 15 E CB 1.532 31.193 29.700 -0.064 0.000 1.206 15 E HN 0.392 nan 8.360 nan 0.000 0.409 16 L N 1.351 122.480 121.223 -0.156 0.000 2.455 16 L HA 0.406 4.745 4.340 -0.001 0.000 0.264 16 L C -0.926 175.707 176.870 -0.395 0.000 0.968 16 L CA -0.291 54.414 54.840 -0.224 0.000 0.827 16 L CB 2.187 44.118 42.059 -0.214 0.000 1.317 16 L HN 0.625 nan 8.230 nan 0.000 0.407 17 E N 3.347 123.333 120.200 -0.356 0.000 2.244 17 E HA 0.659 5.008 4.350 -0.001 0.000 0.260 17 E C -1.531 174.903 176.600 -0.277 0.000 0.884 17 E CA -0.484 55.692 56.400 -0.373 0.000 0.777 17 E CB 1.915 31.518 29.700 -0.161 0.000 1.197 17 E HN 0.343 nan 8.360 nan 0.000 0.416 18 F N 0.177 120.131 119.950 0.006 0.000 2.650 18 F HA 0.837 5.363 4.527 -0.002 0.000 0.320 18 F C -0.407 175.401 175.800 0.013 0.000 1.091 18 F CA -1.805 56.196 58.000 0.001 0.000 0.962 18 F CB 0.420 39.413 39.000 -0.012 0.000 1.363 18 F HN 0.324 nan 8.300 nan 0.000 0.482 19 A N 1.174 124.178 122.820 0.306 0.000 2.340 19 A HA 0.709 5.028 4.320 -0.001 0.000 0.268 19 A C -1.007 176.691 177.584 0.190 0.000 1.100 19 A CA -0.358 51.793 52.037 0.190 0.000 0.803 19 A CB 0.501 19.564 19.000 0.105 0.000 1.043 19 A HN 0.726 nan 8.150 nan 0.000 0.488 20 I N -0.134 120.523 120.570 0.146 0.000 2.785 20 I HA 0.423 4.593 4.170 -0.001 0.000 0.302 20 I C -0.311 175.841 176.117 0.059 0.000 1.069 20 I CA -0.408 60.955 61.300 0.105 0.000 1.045 20 I CB 2.262 40.350 38.000 0.146 0.000 1.236 20 I HN 0.690 nan 8.210 nan 0.000 0.429 21 Q N 6.152 125.971 119.800 0.032 0.000 2.261 21 Q HA 0.425 4.764 4.340 -0.001 0.000 0.252 21 Q C -2.039 173.977 176.000 0.028 0.000 0.915 21 Q CA -1.843 53.973 55.803 0.022 0.000 0.915 21 Q CB 1.374 30.116 28.738 0.006 0.000 1.204 21 Q HN 0.256 nan 8.270 nan 0.000 0.421 22 P HA -0.110 nan 4.420 nan 0.000 0.238 22 P C -0.826 176.488 177.300 0.024 0.000 1.175 22 P CA 1.223 64.339 63.100 0.027 0.000 0.757 22 P CB -0.201 31.513 31.700 0.022 0.000 0.839 23 N N -4.741 113.971 118.700 0.020 0.000 2.381 23 N HA 0.052 4.791 4.740 -0.001 0.000 0.257 23 N C -0.679 174.840 175.510 0.015 0.000 1.409 23 N CA -0.366 52.695 53.050 0.018 0.000 0.836 23 N CB -0.004 38.491 38.487 0.014 0.000 1.384 23 N HN -0.287 nan 8.380 nan 0.000 0.490 24 T N 2.045 116.609 114.554 0.016 0.000 2.853 24 T HA 0.085 4.434 4.350 -0.001 0.000 0.298 24 T C 0.672 175.380 174.700 0.013 0.000 0.978 24 T CA 0.198 62.303 62.100 0.009 0.000 1.152 24 T CB 0.954 69.826 68.868 0.006 0.000 0.914 24 T HN 0.344 nan 8.240 nan 0.000 0.539 25 T N 1.059 115.621 114.554 0.013 0.000 2.869 25 T HA 0.387 4.736 4.350 -0.001 0.000 0.295 25 T C 1.834 176.549 174.700 0.024 0.000 0.987 25 T CA -0.470 61.642 62.100 0.020 0.000 1.109 25 T CB 1.291 70.172 68.868 0.022 0.000 0.932 25 T HN 0.572 nan 8.240 nan 0.000 0.518 26 G N 2.593 111.409 108.800 0.027 0.000 2.663 26 G HA2 -0.412 3.547 3.960 -0.001 0.000 0.222 26 G HA3 -0.412 3.547 3.960 -0.001 0.000 0.222 26 G C 1.320 176.268 174.900 0.080 0.000 1.146 26 G CA 1.520 46.641 45.100 0.035 0.000 0.764 26 G HN 0.938 nan 8.290 nan 0.000 0.608 27 K N 0.159 120.602 120.400 0.071 0.000 2.009 27 K HA -0.187 4.132 4.320 -0.001 0.000 0.210 27 K C 2.642 179.320 176.600 0.131 0.000 1.049 27 K CA 1.956 58.303 56.287 0.100 0.000 0.929 27 K CB -0.334 32.199 32.500 0.055 0.000 0.714 27 K HN 0.452 nan 8.250 nan 0.000 0.440 28 Q N 0.269 120.109 119.800 0.067 0.000 2.112 28 Q HA -0.207 4.133 4.340 -0.001 0.000 0.206 28 Q C 2.164 178.175 176.000 0.018 0.000 0.987 28 Q CA 1.803 57.626 55.803 0.032 0.000 0.858 28 Q CB -0.261 28.477 28.738 -0.001 0.000 0.905 28 Q HN 0.330 nan 8.270 nan 0.000 0.420 29 L N -0.077 121.163 121.223 0.029 0.000 1.961 29 L HA -0.175 4.165 4.340 -0.001 0.000 0.210 29 L C 2.049 178.969 176.870 0.083 0.000 1.072 29 L CA 1.772 56.625 54.840 0.021 0.000 0.749 29 L CB -0.825 41.220 42.059 -0.022 0.000 0.889 29 L HN 0.219 nan 8.230 nan 0.000 0.432 30 F N 0.669 120.630 119.950 0.018 0.000 2.115 30 F HA -0.329 4.197 4.527 -0.001 0.000 0.300 30 F C 2.150 177.991 175.800 0.068 0.000 1.092 30 F CA 2.230 60.285 58.000 0.092 0.000 1.245 30 F CB -0.383 38.691 39.000 0.124 0.000 0.995 30 F HN 0.279 nan 8.300 nan 0.000 0.481 31 D N -0.173 120.363 120.400 0.227 0.000 2.117 31 D HA -0.217 4.422 4.640 -0.001 0.000 0.197 31 D C 2.214 178.484 176.300 -0.048 0.000 0.987 31 D CA 1.290 55.359 54.000 0.114 0.000 0.829 31 D CB -0.600 40.269 40.800 0.114 0.000 0.961 31 D HN 0.479 nan 8.370 nan 0.000 0.460 32 Q N 0.374 120.121 119.800 -0.088 0.000 2.061 32 Q HA -0.131 4.208 4.340 -0.001 0.000 0.204 32 Q C 2.271 178.178 176.000 -0.154 0.000 0.984 32 Q CA 1.076 56.780 55.803 -0.166 0.000 0.846 32 Q CB 0.063 28.607 28.738 -0.323 0.000 0.902 32 Q HN 0.089 nan 8.270 nan 0.000 0.421 33 V N -0.107 119.718 119.914 -0.149 0.000 2.233 33 V HA -0.279 3.841 4.120 -0.001 0.000 0.247 33 V C 2.322 178.169 176.094 -0.411 0.000 1.050 33 V CA 1.698 63.859 62.300 -0.232 0.000 1.010 33 V CB -0.577 31.066 31.823 -0.300 0.000 0.637 33 V HN 0.248 nan 8.190 nan 0.000 0.444 34 V N 0.188 119.800 119.914 -0.504 0.000 2.392 34 V HA -0.288 3.831 4.120 -0.001 0.000 0.249 34 V C 2.570 178.513 176.094 -0.252 0.000 1.059 34 V CA 2.310 64.343 62.300 -0.445 0.000 1.051 34 V CB -0.685 30.917 31.823 -0.368 0.000 0.658 34 V HN 0.550 nan 8.190 nan 0.000 0.455 35 K N -0.052 120.242 120.400 -0.177 0.000 2.057 35 K HA -0.167 4.152 4.320 -0.001 0.000 0.206 35 K C 2.054 178.583 176.600 -0.118 0.000 1.050 35 K CA 2.143 58.362 56.287 -0.113 0.000 0.935 35 K CB -0.458 31.991 32.500 -0.085 0.000 0.715 35 K HN 0.521 nan 8.250 nan 0.000 0.439 36 T N 0.849 115.322 114.554 -0.134 0.000 2.821 36 T HA -0.059 4.290 4.350 -0.001 0.000 0.267 36 T C 1.886 176.508 174.700 -0.129 0.000 1.046 36 T CA 1.157 63.194 62.100 -0.105 0.000 1.139 36 T CB 0.005 68.834 68.868 -0.065 0.000 0.871 36 T HN -0.012 nan 8.240 nan 0.000 0.454 37 V N 0.361 120.156 119.914 -0.198 0.000 2.788 37 V HA 0.229 4.348 4.120 -0.001 0.000 0.251 37 V C 1.742 177.740 176.094 -0.159 0.000 1.068 37 V CA 1.035 63.208 62.300 -0.212 0.000 1.090 37 V CB -0.899 30.712 31.823 -0.352 0.000 0.710 37 V HN 0.706 nan 8.190 nan 0.000 0.467 38 G N 1.051 109.764 108.800 -0.145 0.000 2.341 38 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.278 38 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.278 38 G C -0.540 174.303 174.900 -0.096 0.000 1.111 38 G CA 0.237 45.279 45.100 -0.095 0.000 0.982 38 G HN 0.353 nan 8.290 nan 0.000 0.502 39 L N -0.311 120.833 121.223 -0.132 0.000 2.287 39 L HA 0.732 5.072 4.340 -0.001 0.000 0.287 39 L C 1.225 178.061 176.870 -0.056 0.000 1.022 39 L CA -0.852 53.916 54.840 -0.119 0.000 0.814 39 L CB 0.911 42.833 42.059 -0.228 0.000 1.217 39 L HN 0.228 nan 8.230 nan 0.000 0.420 40 R N 2.065 122.551 120.500 -0.023 0.000 2.146 40 R HA 0.157 4.496 4.340 -0.001 0.000 0.206 40 R C -0.154 176.082 176.300 -0.107 0.000 1.049 40 R CA 0.320 56.428 56.100 0.014 0.000 1.029 40 R CB 0.355 30.695 30.300 0.067 0.000 0.949 40 R HN 0.649 nan 8.270 nan 0.000 0.471 41 E N 2.653 122.689 120.200 -0.274 0.000 2.467 41 E HA -0.012 4.337 4.350 -0.001 0.000 0.321 41 E C 1.021 177.142 176.600 -0.799 0.000 1.388 41 E CA 0.050 55.855 56.400 -0.992 0.000 1.508 41 E CB 0.356 29.809 29.700 -0.412 0.000 1.250 41 E HN 0.177 nan 8.360 nan 0.000 0.500 42 V N -2.357 117.315 119.914 -0.403 0.000 3.444 42 V HA -0.120 4.000 4.120 -0.001 0.000 0.271 42 V C 1.453 177.720 176.094 0.287 0.000 1.188 42 V CA 0.373 62.813 62.300 0.232 0.000 1.168 42 V CB -1.202 30.907 31.823 0.477 0.000 0.810 42 V HN 0.589 nan 8.190 nan 0.000 0.500 43 W N -1.165 120.209 121.300 0.123 0.000 2.584 43 W HA 0.293 4.952 4.660 -0.001 0.000 0.264 43 W C 1.728 178.187 176.519 -0.101 0.000 1.264 43 W CA -0.048 57.232 57.345 -0.108 0.000 1.306 43 W CB -1.068 28.196 29.460 -0.326 0.000 1.110 43 W HN 0.180 nan 8.180 nan 0.000 0.606 44 F N -0.515 119.432 119.950 -0.005 0.000 2.661 44 F HA 0.161 4.687 4.527 -0.002 0.000 0.298 44 F C 0.613 176.089 175.800 -0.539 0.000 1.137 44 F CA 0.037 57.900 58.000 -0.228 0.000 1.454 44 F CB -0.326 38.356 39.000 -0.530 0.000 1.103 44 F HN -0.275 nan 8.300 nan 0.000 0.577 45 F N -0.579 119.425 119.950 0.089 0.000 2.541 45 F HA 0.699 5.226 4.527 0.000 0.000 0.331 45 F C 0.626 176.364 175.800 -0.104 0.000 1.057 45 F CA -0.925 56.978 58.000 -0.161 0.000 0.975 45 F CB 1.297 40.100 39.000 -0.329 0.000 1.246 45 F HN -0.251 nan 8.300 nan 0.000 0.484 46 G N 0.572 109.405 108.800 0.054 0.000 2.684 46 G HA2 0.616 4.576 3.960 -0.001 0.000 0.290 46 G HA3 0.616 4.576 3.960 -0.001 0.000 0.290 46 G C -2.495 172.731 174.900 0.543 0.000 1.425 46 G CA -0.743 44.512 45.100 0.258 0.000 0.822 46 G HN 0.347 nan 8.290 nan 0.000 0.482 47 L N 0.672 122.296 121.223 0.668 0.000 2.296 47 L HA 0.580 4.919 4.340 -0.001 0.000 0.286 47 L C 0.184 177.388 176.870 0.556 0.000 1.023 47 L CA -0.552 54.628 54.840 0.566 0.000 0.812 47 L CB 1.666 43.981 42.059 0.427 0.000 1.223 47 L HN 0.670 nan 8.230 nan 0.000 0.421 48 Q N 3.592 123.555 119.800 0.272 0.000 2.333 48 Q HA 0.551 4.890 4.340 -0.001 0.000 0.267 48 Q C -1.645 174.428 176.000 0.121 0.000 1.012 48 Q CA -0.648 55.065 55.803 -0.150 0.000 0.824 48 Q CB 1.734 30.015 28.738 -0.762 0.000 1.290 48 Q HN 0.561 nan 8.270 nan 0.000 0.449 49 Y N 0.559 120.835 120.300 -0.040 0.000 2.698 49 Y HA 0.766 5.316 4.550 0.000 0.000 0.332 49 Y C -1.618 174.201 175.900 -0.135 0.000 1.119 49 Y CA -1.395 56.628 58.100 -0.128 0.000 1.109 49 Y CB 1.000 39.345 38.460 -0.190 0.000 1.308 49 Y HN 0.297 nan 8.280 nan 0.000 0.499 50 V N 3.000 122.844 119.914 -0.117 0.000 2.409 50 V HA 0.452 4.572 4.120 -0.001 0.000 0.291 50 V C -0.777 175.349 176.094 0.053 0.000 1.020 50 V CA -0.519 61.688 62.300 -0.155 0.000 0.848 50 V CB 0.451 32.211 31.823 -0.105 0.000 0.990 50 V HN 1.021 nan 8.190 nan 0.000 0.430 51 D N 4.875 125.285 120.400 0.018 0.000 2.380 51 D HA 0.094 4.733 4.640 -0.001 0.000 0.254 51 D C 1.332 177.705 176.300 0.122 0.000 1.288 51 D CA 0.414 54.529 54.000 0.192 0.000 1.008 51 D CB 0.788 41.690 40.800 0.170 0.000 1.099 51 D HN 0.621 nan 8.370 nan 0.000 0.537 52 S N -1.013 114.758 115.700 0.119 0.000 2.453 52 S HA -0.118 4.352 4.470 -0.001 0.000 0.231 52 S C 1.498 176.149 174.600 0.085 0.000 1.005 52 S CA 0.576 58.826 58.200 0.083 0.000 0.949 52 S CB -0.251 62.992 63.200 0.071 0.000 0.774 52 S HN 0.375 nan 8.310 nan 0.000 0.510 53 K N 0.975 121.453 120.400 0.131 0.000 2.418 53 K HA 0.311 4.630 4.320 -0.001 0.000 0.195 53 K C 1.424 178.094 176.600 0.117 0.000 1.035 53 K CA 0.674 57.061 56.287 0.167 0.000 1.003 53 K CB -0.308 32.375 32.500 0.305 0.000 0.793 53 K HN 0.570 nan 8.250 nan 0.000 0.494 54 G N -0.907 107.946 108.800 0.087 0.000 2.195 54 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.224 54 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.224 54 G C -0.343 174.532 174.900 -0.041 0.000 0.990 54 G CA -0.364 44.729 45.100 -0.011 0.000 0.639 54 G HN 0.225 nan 8.290 nan 0.000 0.514 55 Y N 2.456 122.717 120.300 -0.065 0.000 2.465 55 Y HA 0.423 4.972 4.550 -0.001 0.000 0.331 55 Y C 1.328 177.116 175.900 -0.186 0.000 1.102 55 Y CA 0.447 58.492 58.100 -0.092 0.000 1.358 55 Y CB 0.934 39.357 38.460 -0.063 0.000 1.213 55 Y HN 0.124 nan 8.280 nan 0.000 0.525 56 S N 2.938 118.595 115.700 -0.071 0.000 2.515 56 S HA 0.171 4.641 4.470 -0.001 0.000 0.285 56 S C -0.038 174.373 174.600 -0.314 0.000 1.265 56 S CA -0.350 57.707 58.200 -0.239 0.000 1.079 56 S CB 0.015 63.072 63.200 -0.238 0.000 0.877 56 S HN 0.599 nan 8.310 nan 0.000 0.493 57 T N 2.431 116.633 114.554 -0.587 0.000 2.907 57 T HA 0.421 4.770 4.350 -0.001 0.000 0.292 57 T C -0.729 173.630 174.700 -0.568 0.000 1.043 57 T CA -0.691 61.079 62.100 -0.550 0.000 1.003 57 T CB 0.717 69.220 68.868 -0.610 0.000 1.084 57 T HN 0.597 nan 8.240 nan 0.000 0.483 58 W N 1.989 123.276 121.300 -0.021 0.000 2.316 58 W HA 0.491 5.150 4.660 -0.002 0.000 0.311 58 W C 0.178 176.896 176.519 0.331 0.000 1.217 58 W CA -0.911 56.515 57.345 0.134 0.000 1.199 58 W CB 0.653 30.162 29.460 0.083 0.000 1.202 58 W HN 0.255 nan 8.180 nan 0.000 0.528 59 L N 5.543 127.186 121.223 0.700 0.000 2.360 59 L HA 0.231 4.570 4.340 -0.001 0.000 0.276 59 L C -0.013 177.059 176.870 0.337 0.000 1.121 59 L CA -0.079 55.097 54.840 0.561 0.000 0.845 59 L CB 0.298 42.622 42.059 0.443 0.000 1.143 59 L HN 0.473 nan 8.230 nan 0.000 0.452 60 K N 6.504 127.055 120.400 0.251 0.000 2.297 60 K HA 0.191 4.510 4.320 -0.001 0.000 0.286 60 K C 0.966 177.625 176.600 0.099 0.000 1.053 60 K CA -0.480 55.903 56.287 0.161 0.000 0.940 60 K CB 1.695 34.283 32.500 0.146 0.000 1.019 60 K HN 0.669 nan 8.250 nan 0.000 0.475 61 L N 1.905 123.162 121.223 0.058 0.000 2.109 61 L HA -0.161 4.178 4.340 -0.001 0.000 0.207 61 L C 0.658 177.547 176.870 0.030 0.000 1.086 61 L CA 1.102 55.959 54.840 0.028 0.000 0.760 61 L CB -0.519 41.518 42.059 -0.037 0.000 0.910 61 L HN 0.675 nan 8.230 nan 0.000 0.437 62 N N 0.736 119.454 118.700 0.030 0.000 3.331 62 N HA 0.243 4.983 4.740 -0.001 0.000 0.303 62 N C -0.533 174.999 175.510 0.036 0.000 1.326 62 N CA -0.121 52.946 53.050 0.028 0.000 1.207 62 N CB 0.345 38.845 38.487 0.022 0.000 1.477 62 N HN 0.163 nan 8.380 nan 0.000 0.541 63 K N 0.231 120.654 120.400 0.039 0.000 2.622 63 K HA 0.121 4.440 4.320 -0.001 0.000 0.273 63 K C -1.206 175.415 176.600 0.035 0.000 0.957 63 K CA -0.757 55.554 56.287 0.040 0.000 0.861 63 K CB 1.468 34.000 32.500 0.053 0.000 1.405 63 K HN 0.130 nan 8.250 nan 0.000 0.406 64 K N 2.131 122.549 120.400 0.031 0.000 2.447 64 K HA -0.005 4.314 4.320 -0.001 0.000 0.281 64 K C 0.886 177.501 176.600 0.026 0.000 1.031 64 K CA -0.047 56.256 56.287 0.026 0.000 1.019 64 K CB 1.094 33.609 32.500 0.025 0.000 0.918 64 K HN 0.367 nan 8.250 nan 0.000 0.476 65 V N 3.342 123.269 119.914 0.021 0.000 2.828 65 V HA -0.206 3.913 4.120 -0.001 0.000 0.260 65 V C 1.993 178.109 176.094 0.036 0.000 1.101 65 V CA 2.450 64.760 62.300 0.017 0.000 1.123 65 V CB -0.295 31.526 31.823 -0.004 0.000 0.704 65 V HN 0.978 nan 8.190 nan 0.000 0.493 66 T N -1.725 112.851 114.554 0.035 0.000 3.081 66 T HA 0.058 4.407 4.350 -0.001 0.000 0.250 66 T C 1.185 175.900 174.700 0.026 0.000 1.100 66 T CA 0.477 62.600 62.100 0.037 0.000 1.038 66 T CB -0.082 68.810 68.868 0.039 0.000 0.962 66 T HN 0.659 nan 8.240 nan 0.000 0.516 67 Q N 0.365 120.179 119.800 0.024 0.000 2.182 67 Q HA 0.312 4.651 4.340 -0.001 0.000 0.270 67 Q C 0.612 176.634 176.000 0.036 0.000 0.861 67 Q CA -0.123 55.697 55.803 0.029 0.000 1.098 67 Q CB 0.815 29.572 28.738 0.031 0.000 1.188 67 Q HN 0.520 nan 8.270 nan 0.000 0.464 68 Q N 0.241 120.054 119.800 0.022 0.000 2.171 68 Q HA 0.045 4.384 4.340 -0.001 0.000 0.218 68 Q C -0.792 175.257 176.000 0.081 0.000 0.822 68 Q CA -0.099 55.733 55.803 0.049 0.000 0.987 68 Q CB 0.653 29.403 28.738 0.021 0.000 1.144 68 Q HN 0.301 nan 8.270 nan 0.000 0.494 69 D N 1.086 121.518 120.400 0.053 0.000 2.746 69 D HA -0.155 4.484 4.640 -0.001 0.000 0.241 69 D C -0.517 175.870 176.300 0.145 0.000 1.140 69 D CA 0.397 54.448 54.000 0.086 0.000 0.707 69 D CB -0.784 40.080 40.800 0.105 0.000 1.034 69 D HN 0.187 nan 8.370 nan 0.000 0.423 70 V N 0.197 120.120 119.914 0.016 0.000 2.732 70 V HA 0.435 4.554 4.120 -0.001 0.000 0.297 70 V C 0.758 176.882 176.094 0.051 0.000 1.060 70 V CA -0.367 61.957 62.300 0.041 0.000 1.038 70 V CB 1.535 33.166 31.823 -0.319 0.000 1.003 70 V HN 0.451 nan 8.190 nan 0.000 0.481 71 K N 3.922 124.367 120.400 0.075 0.000 2.511 71 K HA 0.033 4.352 4.320 -0.001 0.000 0.280 71 K C 0.243 176.833 176.600 -0.016 0.000 1.008 71 K CA 0.154 56.456 56.287 0.024 0.000 1.050 71 K CB 0.349 32.855 32.500 0.010 0.000 0.889 71 K HN 0.805 nan 8.250 nan 0.000 0.484 72 K N 4.999 125.396 120.400 -0.004 0.000 2.171 72 K HA 0.064 4.384 4.320 -0.001 0.000 0.274 72 K C -0.973 175.618 176.600 -0.015 0.000 1.110 72 K CA 0.218 56.500 56.287 -0.009 0.000 0.952 72 K CB 0.102 32.605 32.500 0.004 0.000 1.309 72 K HN 0.718 nan 8.250 nan 0.000 0.414 73 E N 1.473 121.656 120.200 -0.029 0.000 2.299 73 E HA 0.140 4.490 4.350 -0.001 0.000 0.260 73 E C 0.673 177.260 176.600 -0.020 0.000 0.944 73 E CA -0.889 55.495 56.400 -0.027 0.000 0.815 73 E CB 0.764 30.439 29.700 -0.041 0.000 1.252 73 E HN 0.284 nan 8.360 nan 0.000 0.418 74 N N 1.228 119.919 118.700 -0.015 0.000 2.004 74 N HA -0.036 4.703 4.740 -0.001 0.000 0.196 74 N C -1.748 173.758 175.510 -0.007 0.000 1.064 74 N CA 1.078 54.124 53.050 -0.007 0.000 0.855 74 N CB -1.021 37.462 38.487 -0.006 0.000 1.056 74 N HN 0.328 nan 8.380 nan 0.000 0.423 75 P HA 0.105 nan 4.420 nan 0.000 0.276 75 P C -0.586 176.694 177.300 -0.034 0.000 1.264 75 P CA -0.258 62.833 63.100 -0.016 0.000 0.769 75 P CB 0.536 32.219 31.700 -0.029 0.000 0.840 76 L N 3.897 125.113 121.223 -0.012 0.000 2.534 76 L HA 0.059 4.399 4.340 -0.001 0.000 0.271 76 L C 1.098 177.865 176.870 -0.173 0.000 1.178 76 L CA 0.978 55.764 54.840 -0.090 0.000 0.907 76 L CB -0.471 41.611 42.059 0.038 0.000 1.164 76 L HN 0.375 nan 8.230 nan 0.000 0.482 77 Q N 3.043 122.628 119.800 -0.359 0.000 2.271 77 Q HA 0.622 4.961 4.340 -0.001 0.000 0.258 77 Q C -1.347 174.354 176.000 -0.500 0.000 0.936 77 Q CA -0.220 55.423 55.803 -0.267 0.000 0.909 77 Q CB 1.383 30.027 28.738 -0.156 0.000 1.253 77 Q HN 0.401 nan 8.270 nan 0.000 0.440 78 F N 0.507 120.486 119.950 0.049 0.000 2.613 78 F HA 0.529 5.055 4.527 -0.002 0.000 0.314 78 F C -0.216 175.628 175.800 0.073 0.000 1.075 78 F CA -1.013 57.045 58.000 0.097 0.000 0.945 78 F CB 1.711 40.795 39.000 0.140 0.000 1.310 78 F HN 0.135 nan 8.300 nan 0.000 0.467 79 K N 1.447 122.006 120.400 0.265 0.000 2.270 79 K HA 0.413 4.732 4.320 -0.001 0.000 0.255 79 K C -1.695 175.075 176.600 0.284 0.000 0.936 79 K CA -0.720 55.683 56.287 0.192 0.000 0.809 79 K CB 2.612 35.151 32.500 0.066 0.000 1.131 79 K HN 0.551 nan 8.250 nan 0.000 0.427 80 F N 4.429 124.455 119.950 0.126 0.000 2.334 80 F HA 0.336 4.863 4.527 0.000 0.000 0.367 80 F C -0.456 175.453 175.800 0.182 0.000 1.115 80 F CA -0.472 57.625 58.000 0.161 0.000 1.116 80 F CB 0.446 39.459 39.000 0.022 0.000 1.230 80 F HN 0.275 nan 8.300 nan 0.000 0.484 81 R N 3.968 124.489 120.500 0.035 0.000 2.837 81 R HA 0.584 4.923 4.340 -0.001 0.000 0.271 81 R C -0.979 175.301 176.300 -0.034 0.000 0.993 81 R CA -1.212 54.932 56.100 0.072 0.000 0.931 81 R CB 1.480 31.865 30.300 0.141 0.000 1.206 81 R HN 0.647 nan 8.270 nan 0.000 0.474 82 A N 1.766 124.377 122.820 -0.348 0.000 2.491 82 A HA 0.076 4.396 4.320 -0.001 0.000 0.261 82 A C 1.134 178.364 177.584 -0.589 0.000 1.101 82 A CA 0.244 51.750 52.037 -0.884 0.000 0.772 82 A CB 0.158 18.205 19.000 -1.588 0.000 1.043 82 A HN 0.758 nan 8.150 nan 0.000 0.501 83 K N 1.950 121.935 120.400 -0.693 0.000 2.166 83 K HA 0.162 4.482 4.320 -0.001 0.000 0.201 83 K C -0.695 175.380 176.600 -0.875 0.000 1.052 83 K CA 0.705 56.397 56.287 -0.990 0.000 0.969 83 K CB 0.097 31.527 32.500 -1.783 0.000 0.761 83 K HN 0.671 nan 8.250 nan 0.000 0.459 84 F N -0.253 119.600 119.950 -0.161 0.000 2.546 84 F HA 0.408 4.934 4.527 -0.002 0.000 0.320 84 F C -0.422 175.450 175.800 0.120 0.000 1.076 84 F CA -1.259 56.821 58.000 0.134 0.000 0.928 84 F CB 1.233 40.354 39.000 0.201 0.000 1.189 84 F HN -0.273 nan 8.300 nan 0.000 0.465 85 F N 2.360 122.515 119.950 0.342 0.000 2.480 85 F HA 0.558 5.085 4.527 -0.000 0.000 0.329 85 F C -2.038 173.882 175.800 0.201 0.000 1.091 85 F CA -2.544 55.563 58.000 0.178 0.000 0.972 85 F CB 1.011 40.023 39.000 0.020 0.000 1.150 85 F HN 0.174 nan 8.300 nan 0.000 0.467 86 P HA 0.119 nan 4.420 nan 0.000 0.272 86 P C -0.128 177.324 177.300 0.252 0.000 1.240 86 P CA -0.097 63.124 63.100 0.202 0.000 0.791 86 P CB 1.018 32.658 31.700 -0.101 0.000 0.978 87 E N -0.457 119.883 120.200 0.232 0.000 2.170 87 E HA -0.071 4.278 4.350 -0.001 0.000 0.191 87 E C -0.051 176.613 176.600 0.106 0.000 0.981 87 E CA 0.920 57.433 56.400 0.189 0.000 0.830 87 E CB 0.129 29.940 29.700 0.185 0.000 0.775 87 E HN 0.489 nan 8.360 nan 0.000 0.470 88 D N -0.474 119.971 120.400 0.075 0.000 2.386 88 D HA 0.084 4.723 4.640 -0.001 0.000 0.247 88 D C 0.625 176.914 176.300 -0.018 0.000 1.336 88 D CA -0.268 53.741 54.000 0.014 0.000 0.976 88 D CB 1.413 42.223 40.800 0.017 0.000 1.257 88 D HN -0.262 nan 8.370 nan 0.000 0.570 89 V N 2.839 122.707 119.914 -0.076 0.000 2.252 89 V HA -0.346 3.774 4.120 -0.001 0.000 0.255 89 V C 2.392 178.439 176.094 -0.078 0.000 1.071 89 V CA 2.816 65.037 62.300 -0.131 0.000 1.050 89 V CB -0.722 31.018 31.823 -0.138 0.000 0.654 89 V HN 0.780 nan 8.190 nan 0.000 0.448 90 S N -0.642 115.029 115.700 -0.049 0.000 2.368 90 S HA -0.214 4.256 4.470 -0.001 0.000 0.224 90 S C 1.724 176.327 174.600 0.006 0.000 1.029 90 S CA 1.670 59.856 58.200 -0.024 0.000 0.988 90 S CB -0.448 62.736 63.200 -0.027 0.000 0.838 90 S HN 0.762 nan 8.310 nan 0.000 0.462 91 E N 0.658 120.869 120.200 0.019 0.000 2.478 91 E HA 0.096 4.445 4.350 -0.001 0.000 0.194 91 E C 1.580 178.234 176.600 0.089 0.000 1.045 91 E CA 0.317 56.745 56.400 0.047 0.000 0.868 91 E CB 0.135 29.858 29.700 0.040 0.000 0.885 91 E HN 0.680 nan 8.360 nan 0.000 0.505 92 E N 0.006 120.264 120.200 0.097 0.000 2.447 92 E HA 0.118 4.467 4.350 -0.001 0.000 0.204 92 E C 0.066 176.806 176.600 0.233 0.000 0.977 92 E CA 0.107 56.632 56.400 0.207 0.000 0.950 92 E CB 0.742 30.591 29.700 0.248 0.000 0.975 92 E HN 0.128 nan 8.360 nan 0.000 0.496 93 L N 2.249 123.518 121.223 0.076 0.000 2.301 93 L HA 0.380 4.719 4.340 -0.001 0.000 0.278 93 L C 0.879 177.805 176.870 0.092 0.000 1.022 93 L CA -0.238 54.641 54.840 0.064 0.000 0.854 93 L CB 0.820 42.824 42.059 -0.092 0.000 1.226 93 L HN 0.038 nan 8.230 nan 0.000 0.429 94 I N -0.663 119.991 120.570 0.140 0.000 2.927 94 I HA 0.101 4.270 4.170 -0.001 0.000 0.268 94 I C 0.870 177.043 176.117 0.094 0.000 1.153 94 I CA 0.004 61.371 61.300 0.113 0.000 1.459 94 I CB -0.107 37.973 38.000 0.133 0.000 1.149 94 I HN 0.534 nan 8.210 nan 0.000 0.443 95 Q N 2.297 122.161 119.800 0.108 0.000 2.304 95 Q HA 0.078 4.417 4.340 -0.001 0.000 0.260 95 Q C 0.519 176.567 176.000 0.080 0.000 0.965 95 Q CA 0.004 55.858 55.803 0.085 0.000 0.898 95 Q CB 1.425 30.212 28.738 0.082 0.000 1.196 95 Q HN 0.334 nan 8.270 nan 0.000 0.402 96 E N 2.081 122.313 120.200 0.054 0.000 2.130 96 E HA -0.245 4.105 4.350 -0.001 0.000 0.196 96 E C 1.672 178.306 176.600 0.057 0.000 0.998 96 E CA 1.127 57.553 56.400 0.043 0.000 0.806 96 E CB 0.055 29.768 29.700 0.021 0.000 0.738 96 E HN 0.596 nan 8.360 nan 0.000 0.459 97 I N 0.808 121.408 120.570 0.050 0.000 2.142 97 I HA -0.210 3.959 4.170 -0.001 0.000 0.240 97 I C 2.322 178.504 176.117 0.109 0.000 1.078 97 I CA 1.436 62.760 61.300 0.041 0.000 1.343 97 I CB -2.076 35.918 38.000 -0.009 0.000 1.046 97 I HN 0.047 nan 8.210 nan 0.000 0.405 98 T N 1.175 115.831 114.554 0.170 0.000 2.652 98 T HA -0.229 4.120 4.350 -0.001 0.000 0.267 98 T C 1.970 176.917 174.700 0.412 0.000 1.039 98 T CA 1.605 63.922 62.100 0.362 0.000 1.153 98 T CB -0.489 68.610 68.868 0.385 0.000 0.863 98 T HN 0.375 nan 8.240 nan 0.000 0.428 99 Q N 0.346 120.292 119.800 0.243 0.000 2.152 99 Q HA -0.138 4.201 4.340 -0.001 0.000 0.206 99 Q C 2.529 178.682 176.000 0.255 0.000 0.985 99 Q CA 1.446 57.370 55.803 0.203 0.000 0.863 99 Q CB -0.163 28.631 28.738 0.093 0.000 0.904 99 Q HN 0.411 nan 8.270 nan 0.000 0.422 100 R N 0.382 121.002 120.500 0.199 0.000 2.057 100 R HA -0.074 4.265 4.340 -0.001 0.000 0.229 100 R C 2.158 178.608 176.300 0.251 0.000 1.136 100 R CA 0.997 57.215 56.100 0.197 0.000 0.952 100 R CB -0.185 30.177 30.300 0.104 0.000 0.848 100 R HN 0.217 nan 8.270 nan 0.000 0.430 101 L N -0.009 121.339 121.223 0.208 0.000 2.261 101 L HA -0.198 4.141 4.340 -0.001 0.000 0.216 101 L C 1.981 178.922 176.870 0.119 0.000 1.114 101 L CA 1.168 56.105 54.840 0.161 0.000 0.777 101 L CB -0.317 41.840 42.059 0.164 0.000 0.910 101 L HN 0.208 nan 8.230 nan 0.000 0.440 102 F N -1.153 118.901 119.950 0.172 0.000 2.123 102 F HA -0.167 4.360 4.527 -0.001 0.000 0.289 102 F C 2.349 178.233 175.800 0.140 0.000 1.099 102 F CA 1.308 59.371 58.000 0.105 0.000 1.234 102 F CB -0.562 38.473 39.000 0.058 0.000 1.034 102 F HN -0.079 nan 8.300 nan 0.000 0.479 103 F N 1.220 121.319 119.950 0.247 0.000 2.063 103 F HA -0.354 4.172 4.527 -0.002 0.000 0.296 103 F C 1.946 177.738 175.800 -0.014 0.000 1.093 103 F CA 1.935 59.978 58.000 0.071 0.000 1.229 103 F CB -0.912 38.073 39.000 -0.024 0.000 0.971 103 F HN -0.090 nan 8.300 nan 0.000 0.491 104 L N -0.291 120.842 121.223 -0.150 0.000 1.994 104 L HA -0.252 4.087 4.340 -0.001 0.000 0.208 104 L C 2.714 179.464 176.870 -0.199 0.000 1.071 104 L CA 1.992 56.664 54.840 -0.280 0.000 0.745 104 L CB -1.035 40.998 42.059 -0.044 0.000 0.892 104 L HN 0.324 nan 8.230 nan 0.000 0.431 105 Q N -0.129 119.627 119.800 -0.074 0.000 2.084 105 Q HA -0.195 4.144 4.340 -0.001 0.000 0.202 105 Q C 2.293 178.299 176.000 0.009 0.000 0.978 105 Q CA 1.861 57.640 55.803 -0.040 0.000 0.844 105 Q CB 0.031 28.727 28.738 -0.071 0.000 0.898 105 Q HN 0.309 nan 8.270 nan 0.000 0.426 106 V N 1.302 121.267 119.914 0.085 0.000 2.261 106 V HA -0.300 3.819 4.120 -0.001 0.000 0.246 106 V C 2.449 178.587 176.094 0.074 0.000 1.047 106 V CA 2.294 64.707 62.300 0.188 0.000 1.015 106 V CB -0.629 31.432 31.823 0.396 0.000 0.642 106 V HN 0.439 nan 8.190 nan 0.000 0.446 107 K N 0.112 120.449 120.400 -0.104 0.000 2.032 107 K HA -0.292 4.027 4.320 -0.001 0.000 0.209 107 K C 2.202 178.734 176.600 -0.114 0.000 1.048 107 K CA 2.292 58.477 56.287 -0.169 0.000 0.927 107 K CB -0.315 31.765 32.500 -0.700 0.000 0.712 107 K HN 0.575 nan 8.250 nan 0.000 0.441 108 E N -0.142 119.971 120.200 -0.145 0.000 2.070 108 E HA -0.253 4.096 4.350 -0.001 0.000 0.197 108 E C 1.756 178.319 176.600 -0.062 0.000 1.004 108 E CA 1.436 57.777 56.400 -0.098 0.000 0.805 108 E CB -0.212 29.436 29.700 -0.088 0.000 0.744 108 E HN 0.489 nan 8.360 nan 0.000 0.451 109 A N 0.657 123.453 122.820 -0.039 0.000 1.930 109 A HA -0.096 4.223 4.320 -0.001 0.000 0.217 109 A C 2.155 179.714 177.584 -0.042 0.000 1.175 109 A CA 0.947 52.961 52.037 -0.038 0.000 0.627 109 A CB -0.444 18.542 19.000 -0.023 0.000 0.815 109 A HN 0.354 nan 8.150 nan 0.000 0.443 110 I N -0.803 119.757 120.570 -0.016 0.000 2.394 110 I HA -0.196 3.974 4.170 -0.001 0.000 0.251 110 I C 2.058 178.145 176.117 -0.050 0.000 1.136 110 I CA 0.669 61.956 61.300 -0.022 0.000 1.425 110 I CB -0.023 37.999 38.000 0.035 0.000 1.079 110 I HN 0.229 nan 8.210 nan 0.000 0.425 111 L N 0.194 121.387 121.223 -0.050 0.000 2.240 111 L HA -0.034 4.305 4.340 -0.001 0.000 0.211 111 L C 1.528 178.357 176.870 -0.070 0.000 1.106 111 L CA 1.528 56.329 54.840 -0.065 0.000 0.793 111 L CB -0.843 41.176 42.059 -0.066 0.000 0.927 111 L HN 0.226 nan 8.230 nan 0.000 0.446 112 N N 0.399 119.059 118.700 -0.067 0.000 2.362 112 N HA -0.030 4.710 4.740 -0.001 0.000 0.211 112 N C -0.274 175.190 175.510 -0.076 0.000 1.170 112 N CA 0.181 53.189 53.050 -0.070 0.000 0.828 112 N CB -0.031 38.414 38.487 -0.070 0.000 1.034 112 N HN 0.208 nan 8.380 nan 0.000 0.475 113 D N 0.156 120.513 120.400 -0.072 0.000 2.955 113 D HA -0.217 4.423 4.640 -0.001 0.000 0.226 113 D C 0.830 177.073 176.300 -0.095 0.000 1.178 113 D CA 0.885 54.846 54.000 -0.065 0.000 0.808 113 D CB -0.599 40.167 40.800 -0.056 0.000 1.099 113 D HN 0.544 nan 8.370 nan 0.000 0.421 114 E N -0.092 120.043 120.200 -0.108 0.000 2.021 114 E HA 0.019 4.368 4.350 -0.001 0.000 0.189 114 E C 1.189 177.692 176.600 -0.161 0.000 0.980 114 E CA 0.468 56.775 56.400 -0.155 0.000 0.803 114 E CB 0.268 29.889 29.700 -0.132 0.000 0.766 114 E HN 0.376 nan 8.360 nan 0.000 0.449 115 I N 2.263 122.773 120.570 -0.100 0.000 2.396 115 I HA 0.008 4.177 4.170 -0.001 0.000 0.289 115 I C -0.050 176.047 176.117 -0.033 0.000 1.056 115 I CA -0.604 60.657 61.300 -0.065 0.000 1.365 115 I CB 0.101 38.083 38.000 -0.031 0.000 1.407 115 I HN 0.095 nan 8.210 nan 0.000 0.509 116 Y N 7.337 127.555 120.300 -0.136 0.000 2.597 116 Y HA 0.146 4.696 4.550 -0.001 0.000 0.336 116 Y C -0.094 175.757 175.900 -0.082 0.000 1.216 116 Y CA -0.389 57.642 58.100 -0.115 0.000 1.463 116 Y CB 0.757 39.144 38.460 -0.121 0.000 1.303 116 Y HN 0.653 nan 8.280 nan 0.000 0.576 117 C N 10.490 129.218 119.300 -0.954 0.000 2.599 117 C HA 0.503 4.963 4.460 -0.001 0.000 0.354 117 C C -2.710 171.709 174.990 -0.953 0.000 1.092 117 C CA -1.732 56.791 59.018 -0.824 0.000 1.280 117 C CB 0.605 28.109 27.740 -0.393 0.000 1.829 117 C HN 0.823 nan 8.230 nan 0.000 0.454 118 P HA 0.264 nan 4.420 nan 0.000 0.272 118 P C -2.180 174.985 177.300 -0.224 0.000 1.223 118 P CA -0.643 62.237 63.100 -0.367 0.000 0.784 118 P CB 0.496 32.112 31.700 -0.140 0.000 0.923 119 P HA -0.249 nan 4.420 nan 0.000 0.216 119 P C 1.553 178.810 177.300 -0.073 0.000 1.167 119 P CA 1.850 64.846 63.100 -0.175 0.000 0.933 119 P CB -0.111 31.377 31.700 -0.352 0.000 0.793 120 E N -0.982 119.201 120.200 -0.027 0.000 2.058 120 E HA -0.134 4.216 4.350 -0.001 0.000 0.194 120 E C 2.001 178.590 176.600 -0.017 0.000 0.997 120 E CA 1.637 58.063 56.400 0.044 0.000 0.801 120 E CB -1.471 28.271 29.700 0.070 0.000 0.746 120 E HN 0.325 nan 8.360 nan 0.000 0.450 121 T N 1.430 115.933 114.554 -0.087 0.000 2.833 121 T HA -0.086 4.263 4.350 -0.001 0.000 0.269 121 T C 1.989 176.586 174.700 -0.170 0.000 1.054 121 T CA 1.340 63.350 62.100 -0.149 0.000 1.135 121 T CB -0.209 68.553 68.868 -0.176 0.000 0.869 121 T HN 0.277 nan 8.240 nan 0.000 0.466 122 A N 1.159 123.881 122.820 -0.164 0.000 1.877 122 A HA -0.046 4.273 4.320 -0.001 0.000 0.216 122 A C 2.604 180.129 177.584 -0.099 0.000 1.186 122 A CA 1.382 53.322 52.037 -0.162 0.000 0.620 122 A CB -1.058 17.816 19.000 -0.211 0.000 0.822 122 A HN 0.353 nan 8.150 nan 0.000 0.443 123 V N 0.153 120.041 119.914 -0.042 0.000 2.295 123 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 123 V C 2.474 178.546 176.094 -0.036 0.000 1.049 123 V CA 1.783 64.120 62.300 0.061 0.000 1.024 123 V CB -0.718 31.255 31.823 0.249 0.000 0.648 123 V HN 0.628 nan 8.190 nan 0.000 0.447 124 L N -0.616 120.474 121.223 -0.222 0.000 2.042 124 L HA -0.210 4.129 4.340 -0.001 0.000 0.210 124 L C 2.349 179.114 176.870 -0.175 0.000 1.076 124 L CA 2.020 56.544 54.840 -0.526 0.000 0.749 124 L CB -0.262 41.468 42.059 -0.549 0.000 0.893 124 L HN 0.321 nan 8.230 nan 0.000 0.432 125 L N -0.488 120.679 121.223 -0.093 0.000 2.027 125 L HA -0.174 4.165 4.340 -0.001 0.000 0.206 125 L C 2.873 179.893 176.870 0.250 0.000 1.074 125 L CA 1.131 55.970 54.840 -0.001 0.000 0.745 125 L CB -0.686 41.210 42.059 -0.272 0.000 0.898 125 L HN 0.303 nan 8.230 nan 0.000 0.433 126 A N 0.416 123.321 122.820 0.142 0.000 1.892 126 A HA -0.281 4.038 4.320 -0.001 0.000 0.218 126 A C 2.510 180.185 177.584 0.150 0.000 1.188 126 A CA 2.415 54.544 52.037 0.153 0.000 0.631 126 A CB -0.908 18.136 19.000 0.072 0.000 0.822 126 A HN 0.556 nan 8.150 nan 0.000 0.447 127 S N -1.166 114.603 115.700 0.114 0.000 2.370 127 S HA -0.262 4.207 4.470 -0.001 0.000 0.226 127 S C 1.860 176.457 174.600 -0.006 0.000 1.033 127 S CA 1.643 59.921 58.200 0.130 0.000 1.011 127 S CB -0.975 62.392 63.200 0.279 0.000 0.852 127 S HN 0.629 nan 8.310 nan 0.000 0.457 128 Y N 2.094 122.394 120.300 0.000 0.000 2.242 128 Y HA 0.044 4.593 4.550 -0.001 0.000 0.291 128 Y C 2.956 178.894 175.900 0.064 0.000 1.137 128 Y CA 0.707 58.754 58.100 -0.088 0.000 1.181 128 Y CB -0.545 37.910 38.460 -0.008 0.000 0.989 128 Y HN 0.401 nan 8.280 nan 0.000 0.527 129 A N -0.437 122.587 122.820 0.339 0.000 1.969 129 A HA -0.135 4.185 4.320 -0.001 0.000 0.218 129 A C 2.355 180.040 177.584 0.169 0.000 1.169 129 A CA 1.661 53.866 52.037 0.280 0.000 0.635 129 A CB -1.181 17.975 19.000 0.260 0.000 0.810 129 A HN 0.362 nan 8.150 nan 0.000 0.445 130 V N -1.216 118.769 119.914 0.118 0.000 2.407 130 V HA -0.179 3.940 4.120 -0.001 0.000 0.245 130 V C 2.302 178.429 176.094 0.056 0.000 1.041 130 V CA 2.533 64.894 62.300 0.103 0.000 1.040 130 V CB -0.785 30.986 31.823 -0.086 0.000 0.671 130 V HN 0.510 nan 8.190 nan 0.000 0.455 131 Q N 1.353 121.162 119.800 0.016 0.000 2.181 131 Q HA -0.084 4.255 4.340 -0.001 0.000 0.205 131 Q C 2.091 178.158 176.000 0.112 0.000 0.980 131 Q CA 2.611 58.505 55.803 0.151 0.000 0.862 131 Q CB -0.818 28.032 28.738 0.187 0.000 0.905 131 Q HN 0.792 nan 8.270 nan 0.000 0.429 132 A N 0.240 123.084 122.820 0.039 0.000 1.898 132 A HA -0.160 4.159 4.320 -0.001 0.000 0.216 132 A C 2.058 179.621 177.584 -0.035 0.000 1.181 132 A CA 1.632 53.636 52.037 -0.055 0.000 0.620 132 A CB -0.533 18.328 19.000 -0.231 0.000 0.819 132 A HN 0.402 nan 8.150 nan 0.000 0.442 133 K N -1.898 118.494 120.400 -0.013 0.000 2.007 133 K HA -0.092 4.227 4.320 -0.001 0.000 0.206 133 K C 1.517 177.998 176.600 -0.198 0.000 1.047 133 K CA 1.618 57.813 56.287 -0.153 0.000 0.937 133 K CB -0.236 32.102 32.500 -0.271 0.000 0.718 133 K HN 0.526 nan 8.250 nan 0.000 0.438 134 Y N -0.196 120.125 120.300 0.035 0.000 2.481 134 Y HA 0.247 4.797 4.550 -0.000 0.000 0.258 134 Y C 1.104 177.103 175.900 0.166 0.000 1.103 134 Y CA 0.276 58.438 58.100 0.103 0.000 1.287 134 Y CB 0.856 39.333 38.460 0.027 0.000 1.108 134 Y HN 0.377 nan 8.280 nan 0.000 0.529 135 G N 0.525 109.497 108.800 0.286 0.000 2.642 135 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.231 135 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.231 135 G C -0.995 174.132 174.900 0.379 0.000 1.338 135 G CA -0.532 44.728 45.100 0.267 0.000 0.883 135 G HN 0.113 nan 8.290 nan 0.000 0.570 136 D N -0.105 120.460 120.400 0.275 0.000 2.525 136 D HA 0.281 4.920 4.640 -0.001 0.000 0.235 136 D C 0.675 177.114 176.300 0.232 0.000 1.137 136 D CA 0.475 54.608 54.000 0.222 0.000 0.868 136 D CB 0.247 41.131 40.800 0.139 0.000 1.180 136 D HN 0.555 nan 8.370 nan 0.000 0.465 137 Y N 2.359 122.551 120.300 -0.180 0.000 2.578 137 Y HA 0.010 4.559 4.550 -0.001 0.000 0.339 137 Y C 0.242 176.174 175.900 0.054 0.000 1.231 137 Y CA 0.449 58.418 58.100 -0.219 0.000 1.461 137 Y CB 0.479 38.584 38.460 -0.591 0.000 1.323 137 Y HN 0.245 nan 8.280 nan 0.000 0.590 138 N N 6.060 124.410 118.700 -0.583 0.000 2.571 138 N HA 0.060 4.800 4.740 -0.001 0.000 0.286 138 N C 0.326 175.397 175.510 -0.731 0.000 1.138 138 N CA -0.382 52.368 53.050 -0.499 0.000 0.859 138 N CB 1.367 39.691 38.487 -0.272 0.000 1.414 138 N HN 0.943 nan 8.380 nan 0.000 0.529 139 K N 2.002 122.114 120.400 -0.480 0.000 2.090 139 K HA -0.265 4.054 4.320 -0.001 0.000 0.218 139 K C 1.240 177.700 176.600 -0.232 0.000 1.055 139 K CA 1.844 57.999 56.287 -0.221 0.000 0.941 139 K CB 0.095 32.583 32.500 -0.020 0.000 0.722 139 K HN 0.634 nan 8.250 nan 0.000 0.458 140 E N -0.110 119.966 120.200 -0.206 0.000 2.077 140 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 140 E C 1.958 178.425 176.600 -0.222 0.000 0.989 140 E CA 1.316 57.615 56.400 -0.168 0.000 0.800 140 E CB 0.108 29.730 29.700 -0.130 0.000 0.746 140 E HN 0.296 nan 8.360 nan 0.000 0.452 141 I N 0.563 120.917 120.570 -0.360 0.000 2.641 141 I HA -0.114 4.055 4.170 -0.001 0.000 0.232 141 I C 1.047 176.879 176.117 -0.474 0.000 1.060 141 I CA 0.766 61.790 61.300 -0.460 0.000 1.417 141 I CB -1.643 35.917 38.000 -0.733 0.000 1.227 141 I HN 0.095 nan 8.210 nan 0.000 0.434 142 H N 4.255 123.057 119.070 -0.446 0.000 3.432 142 H HA 0.138 4.693 4.556 -0.001 0.000 0.252 142 H C 0.114 175.143 175.328 -0.497 0.000 1.397 142 H CA 0.182 55.830 56.048 -0.667 0.000 1.549 142 H CB -0.324 28.620 29.762 -1.364 0.000 1.699 142 H HN 0.119 nan 8.280 nan 0.000 0.523 143 K N 3.501 123.853 120.400 -0.080 0.000 2.144 143 K HA 0.193 4.512 4.320 -0.001 0.000 0.270 143 K C -2.269 174.437 176.600 0.176 0.000 1.005 143 K CA -2.076 54.226 56.287 0.025 0.000 0.932 143 K CB 0.683 33.196 32.500 0.021 0.000 1.021 143 K HN 0.279 nan 8.250 nan 0.000 0.462 144 P HA -0.133 nan 4.420 nan 0.000 0.235 144 P C 0.489 177.903 177.300 0.191 0.000 1.068 144 P CA 1.101 64.318 63.100 0.195 0.000 0.934 144 P CB -0.382 31.387 31.700 0.116 0.000 0.863 145 G N 2.993 111.941 108.800 0.247 0.000 2.205 145 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.180 145 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.180 145 G C 0.563 175.539 174.900 0.127 0.000 1.004 145 G CA 0.016 45.198 45.100 0.136 0.000 0.670 145 G HN 0.541 nan 8.290 nan 0.000 0.496 146 Y N 0.133 120.464 120.300 0.051 0.000 2.651 146 Y HA 0.397 4.946 4.550 -0.001 0.000 0.293 146 Y C 1.680 177.573 175.900 -0.011 0.000 1.151 146 Y CA 1.099 59.221 58.100 0.037 0.000 1.362 146 Y CB -0.089 38.402 38.460 0.051 0.000 0.973 146 Y HN 0.238 nan 8.280 nan 0.000 0.561 147 L N 0.224 121.142 121.223 -0.508 0.000 2.959 147 L HA 0.435 4.774 4.340 -0.001 0.000 0.259 147 L C 2.101 178.876 176.870 -0.158 0.000 1.185 147 L CA 0.242 54.806 54.840 -0.460 0.000 0.998 147 L CB 0.192 41.868 42.059 -0.637 0.000 1.337 147 L HN 0.317 nan 8.230 nan 0.000 0.555 148 A N 0.295 123.075 122.820 -0.066 0.000 2.066 148 A HA -0.106 4.213 4.320 -0.001 0.000 0.218 148 A C 1.672 179.259 177.584 0.005 0.000 1.157 148 A CA 1.351 53.382 52.037 -0.009 0.000 0.670 148 A CB -0.431 18.581 19.000 0.020 0.000 0.804 148 A HN 0.555 nan 8.150 nan 0.000 0.453 149 N N -0.073 118.636 118.700 0.015 0.000 2.353 149 N HA 0.033 4.772 4.740 -0.001 0.000 0.185 149 N C -0.843 174.682 175.510 0.024 0.000 1.098 149 N CA -0.022 53.045 53.050 0.028 0.000 0.872 149 N CB 0.280 38.797 38.487 0.050 0.000 0.970 149 N HN 0.284 nan 8.380 nan 0.000 0.467 150 D N 1.275 121.685 120.400 0.017 0.000 2.225 150 D HA 0.066 4.705 4.640 -0.001 0.000 0.248 150 D C -0.068 176.228 176.300 -0.007 0.000 1.096 150 D CA -0.254 53.758 54.000 0.020 0.000 0.863 150 D CB 1.221 42.049 40.800 0.047 0.000 1.156 150 D HN 0.068 nan 8.370 nan 0.000 0.450 151 R N 3.309 123.802 120.500 -0.013 0.000 2.248 151 R HA 0.215 4.554 4.340 -0.001 0.000 0.337 151 R C 0.001 176.279 176.300 -0.037 0.000 1.085 151 R CA -0.061 56.020 56.100 -0.032 0.000 0.934 151 R CB -0.046 30.233 30.300 -0.035 0.000 1.034 151 R HN 0.487 nan 8.270 nan 0.000 0.465 152 L N 4.346 125.538 121.223 -0.051 0.000 2.717 152 L HA 0.286 4.625 4.340 -0.001 0.000 0.239 152 L C -0.128 176.695 176.870 -0.078 0.000 1.086 152 L CA 0.021 54.835 54.840 -0.043 0.000 0.897 152 L CB 0.455 42.495 42.059 -0.032 0.000 1.214 152 L HN 0.519 nan 8.230 nan 0.000 0.508 153 L N -0.184 120.955 121.223 -0.140 0.000 2.381 153 L HA 0.493 4.832 4.340 -0.001 0.000 0.268 153 L C -2.435 174.319 176.870 -0.193 0.000 0.997 153 L CA -2.010 52.701 54.840 -0.216 0.000 0.818 153 L CB 1.860 43.672 42.059 -0.411 0.000 1.310 153 L HN -0.305 nan 8.230 nan 0.000 0.416 154 P HA -0.037 nan 4.420 nan 0.000 0.264 154 P C 0.139 177.355 177.300 -0.140 0.000 1.183 154 P CA -0.013 63.003 63.100 -0.140 0.000 0.763 154 P CB 0.553 32.169 31.700 -0.140 0.000 0.807 155 Q N 3.264 123.006 119.800 -0.098 0.000 2.045 155 Q HA -0.244 4.095 4.340 -0.001 0.000 0.206 155 Q C 2.044 178.010 176.000 -0.056 0.000 0.991 155 Q CA 1.823 57.579 55.803 -0.078 0.000 0.851 155 Q CB -0.398 28.307 28.738 -0.055 0.000 0.911 155 Q HN 0.448 nan 8.270 nan 0.000 0.418 156 R N 0.262 120.744 120.500 -0.030 0.000 2.139 156 R HA -0.136 4.203 4.340 -0.001 0.000 0.243 156 R C 2.109 178.432 176.300 0.039 0.000 1.145 156 R CA 1.412 57.521 56.100 0.014 0.000 0.976 156 R CB -0.210 30.116 30.300 0.044 0.000 0.866 156 R HN 0.124 nan 8.270 nan 0.000 0.449 157 V N 1.699 121.598 119.914 -0.024 0.000 2.287 157 V HA -0.278 3.842 4.120 -0.001 0.000 0.248 157 V C 2.456 178.531 176.094 -0.032 0.000 1.053 157 V CA 1.960 64.228 62.300 -0.054 0.000 1.027 157 V CB -0.387 31.268 31.823 -0.281 0.000 0.646 157 V HN 0.336 nan 8.190 nan 0.000 0.447 158 L N -0.691 120.448 121.223 -0.139 0.000 2.093 158 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 158 L C 2.508 179.447 176.870 0.115 0.000 1.085 158 L CA 1.524 56.338 54.840 -0.043 0.000 0.755 158 L CB -0.619 41.373 42.059 -0.111 0.000 0.904 158 L HN 0.351 nan 8.230 nan 0.000 0.435 159 E N -0.532 119.707 120.200 0.066 0.000 2.150 159 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 159 E C 2.254 178.902 176.600 0.081 0.000 0.985 159 E CA 0.824 57.264 56.400 0.066 0.000 0.814 159 E CB 0.195 29.915 29.700 0.032 0.000 0.752 159 E HN 0.458 nan 8.360 nan 0.000 0.466 160 Q N -0.384 119.482 119.800 0.109 0.000 2.178 160 Q HA 0.025 4.364 4.340 -0.001 0.000 0.195 160 Q C 0.504 176.491 176.000 -0.022 0.000 0.960 160 Q CA 0.820 56.642 55.803 0.033 0.000 0.843 160 Q CB 0.119 28.877 28.738 0.033 0.000 0.927 160 Q HN 0.410 nan 8.270 nan 0.000 0.487 161 H N 1.766 120.959 119.070 0.204 0.000 2.872 161 H HA 0.189 4.745 4.556 -0.001 0.000 0.273 161 H C -0.042 175.473 175.328 0.311 0.000 1.205 161 H CA -0.175 56.030 56.048 0.262 0.000 1.342 161 H CB 0.527 30.527 29.762 0.397 0.000 1.469 161 H HN -0.194 nan 8.280 nan 0.000 0.487 162 K N 4.214 124.746 120.400 0.221 0.000 2.262 162 K HA 0.141 4.461 4.320 -0.001 0.000 0.288 162 K C -0.351 176.295 176.600 0.077 0.000 1.090 162 K CA -0.346 56.047 56.287 0.177 0.000 0.918 162 K CB 0.165 32.722 32.500 0.096 0.000 1.139 162 K HN 0.355 nan 8.250 nan 0.000 0.462 163 L N 1.058 122.310 121.223 0.047 0.000 2.260 163 L HA 0.399 4.738 4.340 -0.001 0.000 0.265 163 L C 0.857 177.696 176.870 -0.050 0.000 1.015 163 L CA -0.544 54.169 54.840 -0.212 0.000 0.826 163 L CB 1.486 43.054 42.059 -0.819 0.000 1.373 163 L HN 0.548 nan 8.230 nan 0.000 0.450 164 T N -3.166 111.340 114.554 -0.081 0.000 2.849 164 T HA 0.236 4.585 4.350 -0.001 0.000 0.284 164 T C 0.951 175.719 174.700 0.113 0.000 1.004 164 T CA -0.404 61.713 62.100 0.028 0.000 1.021 164 T CB 0.729 69.600 68.868 0.006 0.000 1.013 164 T HN 0.553 nan 8.240 nan 0.000 0.527 165 K N 0.312 120.802 120.400 0.149 0.000 2.057 165 K HA -0.125 4.194 4.320 -0.001 0.000 0.207 165 K C 2.139 178.829 176.600 0.149 0.000 1.049 165 K CA 1.527 57.926 56.287 0.187 0.000 0.931 165 K CB -0.045 32.525 32.500 0.116 0.000 0.714 165 K HN 0.794 nan 8.250 nan 0.000 0.440 166 E N 0.356 120.607 120.200 0.086 0.000 2.427 166 E HA -0.178 4.172 4.350 -0.001 0.000 0.196 166 E C 1.564 178.191 176.600 0.045 0.000 1.028 166 E CA 0.864 57.302 56.400 0.064 0.000 0.864 166 E CB -0.072 29.657 29.700 0.047 0.000 0.813 166 E HN 0.465 nan 8.360 nan 0.000 0.514 167 Q N 0.042 119.844 119.800 0.004 0.000 2.008 167 Q HA -0.040 4.299 4.340 -0.001 0.000 0.196 167 Q C 1.911 177.883 176.000 -0.047 0.000 0.973 167 Q CA 1.240 56.991 55.803 -0.086 0.000 0.826 167 Q CB -0.256 28.349 28.738 -0.221 0.000 0.894 167 Q HN 0.338 nan 8.270 nan 0.000 0.439 168 W N 1.585 122.896 121.300 0.018 0.000 2.331 168 W HA -0.205 4.454 4.660 -0.001 0.000 0.291 168 W C 1.995 178.524 176.519 0.017 0.000 1.214 168 W CA 0.865 58.221 57.345 0.019 0.000 1.228 168 W CB 0.087 29.556 29.460 0.015 0.000 1.135 168 W HN 0.276 nan 8.180 nan 0.000 0.537 169 E N -0.103 120.236 120.200 0.231 0.000 2.072 169 E HA -0.238 4.111 4.350 -0.001 0.000 0.190 169 E C 1.958 178.627 176.600 0.115 0.000 0.982 169 E CA 1.184 57.657 56.400 0.122 0.000 0.803 169 E CB -0.343 29.394 29.700 0.062 0.000 0.755 169 E HN 0.379 nan 8.360 nan 0.000 0.453 170 E N 1.154 121.410 120.200 0.093 0.000 2.085 170 E HA -0.233 4.117 4.350 -0.001 0.000 0.194 170 E C 2.114 178.749 176.600 0.057 0.000 0.994 170 E CA 0.935 57.374 56.400 0.066 0.000 0.801 170 E CB 0.134 29.845 29.700 0.018 0.000 0.743 170 E HN 0.115 nan 8.360 nan 0.000 0.453 171 R N 0.028 120.575 120.500 0.080 0.000 2.073 171 R HA -0.130 4.209 4.340 -0.001 0.000 0.234 171 R C 2.537 178.952 176.300 0.191 0.000 1.134 171 R CA 1.548 57.713 56.100 0.109 0.000 0.952 171 R CB -0.411 29.991 30.300 0.169 0.000 0.850 171 R HN 0.325 nan 8.270 nan 0.000 0.433 172 I N 0.748 121.455 120.570 0.227 0.000 2.252 172 I HA -0.273 3.897 4.170 -0.001 0.000 0.245 172 I C 2.871 179.134 176.117 0.244 0.000 1.102 172 I CA 1.080 62.531 61.300 0.252 0.000 1.385 172 I CB -0.426 37.675 38.000 0.169 0.000 1.064 172 I HN 0.252 nan 8.210 nan 0.000 0.414 173 Q N 1.631 121.547 119.800 0.194 0.000 2.077 173 Q HA -0.279 4.060 4.340 -0.001 0.000 0.206 173 Q C 1.910 177.918 176.000 0.014 0.000 0.989 173 Q CA 2.270 58.197 55.803 0.206 0.000 0.853 173 Q CB -0.201 28.669 28.738 0.220 0.000 0.907 173 Q HN 0.589 nan 8.270 nan 0.000 0.418 174 N N -0.818 117.855 118.700 -0.044 0.000 2.069 174 N HA -0.201 4.538 4.740 -0.001 0.000 0.191 174 N C 1.442 176.836 175.510 -0.193 0.000 1.031 174 N CA 1.454 54.394 53.050 -0.183 0.000 0.852 174 N CB -0.244 38.105 38.487 -0.231 0.000 1.018 174 N HN 0.381 nan 8.380 nan 0.000 0.423 175 W N 0.618 121.870 121.300 -0.080 0.000 2.388 175 W HA -0.097 4.562 4.660 -0.001 0.000 0.294 175 W C 2.443 178.870 176.519 -0.153 0.000 1.212 175 W CA 0.599 57.863 57.345 -0.135 0.000 1.271 175 W CB -0.226 29.218 29.460 -0.026 0.000 1.126 175 W HN 0.290 nan 8.180 nan 0.000 0.535 176 H N 0.455 119.624 119.070 0.165 0.000 2.353 176 H HA -0.170 4.386 4.556 -0.001 0.000 0.300 176 H C 1.757 177.106 175.328 0.034 0.000 1.090 176 H CA 1.736 57.889 56.048 0.176 0.000 1.327 176 H CB 0.018 29.897 29.762 0.195 0.000 1.383 176 H HN 0.185 nan 8.280 nan 0.000 0.508 177 E N 0.160 120.191 120.200 -0.282 0.000 2.209 177 E HA -0.179 4.170 4.350 -0.001 0.000 0.196 177 E C 1.966 178.415 176.600 -0.250 0.000 0.993 177 E CA 1.154 57.291 56.400 -0.438 0.000 0.819 177 E CB 0.092 29.478 29.700 -0.523 0.000 0.745 177 E HN 0.664 nan 8.360 nan 0.000 0.477 178 E N -0.597 119.459 120.200 -0.241 0.000 2.230 178 E HA -0.072 4.277 4.350 -0.001 0.000 0.192 178 E C 1.120 177.622 176.600 -0.163 0.000 0.987 178 E CA 0.339 56.607 56.400 -0.220 0.000 0.841 178 E CB 0.079 29.628 29.700 -0.251 0.000 0.783 178 E HN 0.450 nan 8.360 nan 0.000 0.481 179 H N 1.032 120.136 119.070 0.056 0.000 2.562 179 H HA 0.020 4.576 4.556 -0.001 0.000 0.272 179 H C 0.137 175.513 175.328 0.079 0.000 1.019 179 H CA -0.142 55.952 56.048 0.076 0.000 1.160 179 H CB -0.372 29.429 29.762 0.066 0.000 1.334 179 H HN 0.028 nan 8.280 nan 0.000 0.611 180 R N 0.932 121.492 120.500 0.101 0.000 2.638 180 R HA 0.002 4.341 4.340 -0.001 0.000 0.351 180 R C 0.432 176.792 176.300 0.100 0.000 0.871 180 R CA 1.025 57.176 56.100 0.085 0.000 1.091 180 R CB -0.343 29.979 30.300 0.037 0.000 0.900 180 R HN 0.492 nan 8.270 nan 0.000 0.405 181 G N 2.663 111.531 108.800 0.114 0.000 2.229 181 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.189 181 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.189 181 G C 0.146 175.111 174.900 0.108 0.000 1.000 181 G CA -0.303 44.856 45.100 0.098 0.000 0.663 181 G HN 0.525 nan 8.290 nan 0.000 0.493 182 M N 0.962 120.646 119.600 0.141 0.000 2.242 182 M HA 0.501 4.981 4.480 -0.001 0.000 0.344 182 M C 0.121 176.483 176.300 0.103 0.000 1.140 182 M CA -0.175 55.205 55.300 0.134 0.000 1.160 182 M CB 0.903 33.609 32.600 0.178 0.000 1.491 182 M HN 0.056 nan 8.290 nan 0.000 0.459 183 L N 1.841 123.106 121.223 0.070 0.000 2.334 183 L HA 0.320 4.659 4.340 -0.001 0.000 0.277 183 L C 1.419 178.300 176.870 0.017 0.000 1.075 183 L CA 0.085 54.951 54.840 0.044 0.000 0.804 183 L CB 0.324 42.401 42.059 0.029 0.000 1.174 183 L HN 0.640 nan 8.230 nan 0.000 0.438 184 R N 1.059 121.561 120.500 0.003 0.000 2.196 184 R HA -0.299 4.041 4.340 -0.001 0.000 0.259 184 R C 1.405 177.643 176.300 -0.103 0.000 1.154 184 R CA 2.262 58.332 56.100 -0.050 0.000 0.976 184 R CB 0.146 30.420 30.300 -0.043 0.000 0.888 184 R HN 0.785 nan 8.270 nan 0.000 0.453 185 E N -0.004 120.157 120.200 -0.066 0.000 2.016 185 E HA -0.114 4.235 4.350 -0.001 0.000 0.190 185 E C 1.736 178.291 176.600 -0.075 0.000 0.985 185 E CA 1.524 57.880 56.400 -0.074 0.000 0.802 185 E CB -0.192 29.488 29.700 -0.034 0.000 0.762 185 E HN 0.341 nan 8.360 nan 0.000 0.448 186 D N -0.029 120.349 120.400 -0.036 0.000 2.133 186 D HA -0.177 4.463 4.640 -0.001 0.000 0.195 186 D C 1.991 178.261 176.300 -0.050 0.000 0.997 186 D CA 1.215 55.200 54.000 -0.026 0.000 0.840 186 D CB -0.524 40.285 40.800 0.014 0.000 0.947 186 D HN 0.003 nan 8.370 nan 0.000 0.452 187 S N -0.349 115.329 115.700 -0.036 0.000 2.359 187 S HA -0.146 4.323 4.470 -0.001 0.000 0.224 187 S C 2.025 176.552 174.600 -0.122 0.000 1.035 187 S CA 1.084 59.279 58.200 -0.008 0.000 1.018 187 S CB -0.161 63.047 63.200 0.013 0.000 0.876 187 S HN 0.194 nan 8.310 nan 0.000 0.448 188 M N 0.081 119.505 119.600 -0.293 0.000 2.149 188 M HA -0.127 4.352 4.480 -0.001 0.000 0.261 188 M C 2.254 178.487 176.300 -0.111 0.000 1.064 188 M CA 1.257 56.257 55.300 -0.500 0.000 1.102 188 M CB -0.354 31.788 32.600 -0.763 0.000 1.369 188 M HN 0.348 nan 8.290 nan 0.000 0.408 189 M N -0.027 119.516 119.600 -0.096 0.000 2.067 189 M HA -0.158 4.321 4.480 -0.001 0.000 0.260 189 M C 2.014 178.249 176.300 -0.109 0.000 1.069 189 M CA 1.686 56.953 55.300 -0.055 0.000 1.117 189 M CB -1.239 31.327 32.600 -0.057 0.000 1.334 189 M HN 0.142 nan 8.290 nan 0.000 0.407 190 E N -0.716 119.353 120.200 -0.219 0.000 2.171 190 E HA -0.230 4.120 4.350 -0.001 0.000 0.197 190 E C 1.870 178.130 176.600 -0.566 0.000 0.997 190 E CA 1.186 57.308 56.400 -0.463 0.000 0.810 190 E CB -0.634 28.622 29.700 -0.740 0.000 0.738 190 E HN 0.594 nan 8.360 nan 0.000 0.467 191 Y N 1.154 121.170 120.300 -0.473 0.000 2.036 191 Y HA -0.250 4.300 4.550 -0.001 0.000 0.273 191 Y C 2.398 178.233 175.900 -0.108 0.000 1.135 191 Y CA 1.851 59.831 58.100 -0.199 0.000 1.106 191 Y CB -0.509 38.037 38.460 0.144 0.000 0.976 191 Y HN -0.059 nan 8.280 nan 0.000 0.483 192 L N 0.494 121.885 121.223 0.281 0.000 2.021 192 L HA -0.352 3.987 4.340 -0.001 0.000 0.215 192 L C 2.471 179.273 176.870 -0.113 0.000 1.074 192 L CA 1.999 56.925 54.840 0.143 0.000 0.760 192 L CB -0.677 41.478 42.059 0.161 0.000 0.889 192 L HN 0.273 nan 8.230 nan 0.000 0.433 193 K N -0.064 120.247 120.400 -0.148 0.000 2.113 193 K HA -0.197 4.122 4.320 -0.001 0.000 0.208 193 K C 2.012 178.472 176.600 -0.235 0.000 1.047 193 K CA 1.503 57.677 56.287 -0.189 0.000 0.928 193 K CB -0.350 32.050 32.500 -0.167 0.000 0.716 193 K HN 0.364 nan 8.250 nan 0.000 0.446 194 I N 0.676 121.079 120.570 -0.278 0.000 2.406 194 I HA -0.183 3.986 4.170 -0.001 0.000 0.249 194 I C 2.475 178.408 176.117 -0.306 0.000 1.122 194 I CA 0.754 61.881 61.300 -0.289 0.000 1.431 194 I CB -0.190 37.608 38.000 -0.337 0.000 1.087 194 I HN 0.088 nan 8.210 nan 0.000 0.424 195 A N 0.805 123.421 122.820 -0.339 0.000 1.897 195 A HA -0.222 4.097 4.320 -0.001 0.000 0.215 195 A C 2.256 179.575 177.584 -0.443 0.000 1.181 195 A CA 1.363 53.230 52.037 -0.284 0.000 0.620 195 A CB -0.741 18.192 19.000 -0.112 0.000 0.821 195 A HN 0.594 nan 8.150 nan 0.000 0.443 196 Q N -0.818 118.514 119.800 -0.780 0.000 2.508 196 Q HA -0.151 4.189 4.340 -0.001 0.000 0.214 196 Q C 0.128 175.749 176.000 -0.632 0.000 0.979 196 Q CA 1.508 56.455 55.803 -1.426 0.000 0.911 196 Q CB -0.213 27.941 28.738 -0.973 0.000 0.969 196 Q HN 0.475 nan 8.270 nan 0.000 0.504 197 D N 0.405 120.590 120.400 -0.357 0.000 2.379 197 D HA 0.176 4.815 4.640 -0.001 0.000 0.208 197 D C 0.178 176.413 176.300 -0.108 0.000 1.065 197 D CA -0.008 53.882 54.000 -0.184 0.000 0.848 197 D CB 0.340 41.051 40.800 -0.149 0.000 0.949 197 D HN 0.252 nan 8.370 nan 0.000 0.509 198 L N 1.424 122.582 121.223 -0.108 0.000 2.483 198 L HA 0.038 4.378 4.340 -0.001 0.000 0.276 198 L C 1.787 178.679 176.870 0.037 0.000 1.213 198 L CA 0.011 54.831 54.840 -0.033 0.000 0.843 198 L CB 0.869 42.908 42.059 -0.034 0.000 1.107 198 L HN -0.143 nan 8.230 nan 0.000 0.487 199 E N 2.052 122.287 120.200 0.057 0.000 2.204 199 E HA -0.167 4.182 4.350 -0.001 0.000 0.194 199 E C 1.383 178.033 176.600 0.084 0.000 0.989 199 E CA 1.254 57.700 56.400 0.078 0.000 0.824 199 E CB 0.031 29.788 29.700 0.096 0.000 0.756 199 E HN 0.659 nan 8.360 nan 0.000 0.477 200 M N -0.025 119.620 119.600 0.076 0.000 2.431 200 M HA 0.075 4.555 4.480 -0.001 0.000 0.237 200 M C 0.204 176.515 176.300 0.019 0.000 1.130 200 M CA -0.211 55.127 55.300 0.064 0.000 1.002 200 M CB 0.190 32.802 32.600 0.020 0.000 1.524 200 M HN 0.019 nan 8.290 nan 0.000 0.482 201 Y N 1.429 121.665 120.300 -0.106 0.000 2.442 201 Y HA 0.353 4.903 4.550 -0.001 0.000 0.330 201 Y C 1.181 176.889 175.900 -0.319 0.000 1.129 201 Y CA 0.687 58.672 58.100 -0.191 0.000 1.365 201 Y CB 0.591 38.975 38.460 -0.128 0.000 1.233 201 Y HN 0.472 nan 8.280 nan 0.000 0.529 202 G N 4.223 112.238 108.800 -1.309 0.000 2.323 202 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.292 202 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.292 202 G C -0.825 173.718 174.900 -0.596 0.000 1.040 202 G CA 0.408 44.561 45.100 -1.579 0.000 0.942 202 G HN 1.428 nan 8.290 nan 0.000 0.506 203 V N -0.878 118.784 119.914 -0.421 0.000 2.569 203 V HA 0.716 4.835 4.120 -0.001 0.000 0.301 203 V C -0.495 175.438 176.094 -0.269 0.000 1.044 203 V CA -1.304 60.833 62.300 -0.272 0.000 0.874 203 V CB 1.486 33.127 31.823 -0.302 0.000 1.002 203 V HN 0.310 nan 8.190 nan 0.000 0.424 204 N N 6.021 124.614 118.700 -0.179 0.000 2.419 204 N HA 0.520 5.259 4.740 -0.001 0.000 0.264 204 N C -1.333 173.991 175.510 -0.309 0.000 1.031 204 N CA -0.169 52.776 53.050 -0.175 0.000 0.951 204 N CB 0.756 39.205 38.487 -0.064 0.000 1.101 204 N HN 0.695 nan 8.380 nan 0.000 0.488 205 Y N 1.433 121.520 120.300 -0.355 0.000 2.310 205 Y HA 0.478 5.027 4.550 -0.001 0.000 0.326 205 Y C -0.372 175.321 175.900 -0.346 0.000 1.151 205 Y CA -0.400 57.573 58.100 -0.211 0.000 1.195 205 Y CB 0.696 38.964 38.460 -0.319 0.000 1.210 205 Y HN 0.380 nan 8.280 nan 0.000 0.483 206 F N 0.616 120.785 119.950 0.365 0.000 2.529 206 F HA 0.304 4.830 4.527 -0.002 0.000 0.320 206 F C -0.044 175.855 175.800 0.164 0.000 1.118 206 F CA -1.285 56.859 58.000 0.241 0.000 0.915 206 F CB 1.677 40.706 39.000 0.048 0.000 1.161 206 F HN 0.395 nan 8.300 nan 0.000 0.445 207 E N 4.601 124.861 120.200 0.100 0.000 2.223 207 E HA 0.527 4.876 4.350 -0.001 0.000 0.282 207 E C -0.813 175.699 176.600 -0.147 0.000 1.046 207 E CA -0.211 55.935 56.400 -0.424 0.000 0.857 207 E CB 0.684 30.069 29.700 -0.526 0.000 1.055 207 E HN 0.617 nan 8.360 nan 0.000 0.409 208 I N 0.724 121.189 120.570 -0.175 0.000 3.343 208 I HA 0.619 4.788 4.170 -0.001 0.000 0.315 208 I C -1.374 174.766 176.117 0.037 0.000 1.153 208 I CA -1.226 60.070 61.300 -0.007 0.000 0.952 208 I CB 2.123 40.059 38.000 -0.108 0.000 1.287 208 I HN 0.379 nan 8.210 nan 0.000 0.472 209 K N 0.517 121.022 120.400 0.175 0.000 2.523 209 K HA 0.428 4.747 4.320 -0.001 0.000 0.257 209 K C -1.662 175.091 176.600 0.255 0.000 0.932 209 K CA -0.760 55.619 56.287 0.154 0.000 0.812 209 K CB 1.813 34.355 32.500 0.070 0.000 1.326 209 K HN 0.900 nan 8.250 nan 0.000 0.433 210 N N 1.323 120.135 118.700 0.187 0.000 2.327 210 N HA 0.094 4.834 4.740 -0.001 0.000 0.257 210 N C 0.183 175.717 175.510 0.040 0.000 1.281 210 N CA -0.895 52.254 53.050 0.165 0.000 0.942 210 N CB 0.854 39.391 38.487 0.084 0.000 1.199 210 N HN 0.546 nan 8.380 nan 0.000 0.532 211 K N -0.128 120.270 120.400 -0.003 0.000 2.160 211 K HA -0.123 4.196 4.320 -0.001 0.000 0.206 211 K C 1.339 177.854 176.600 -0.141 0.000 1.047 211 K CA 1.381 57.577 56.287 -0.151 0.000 0.930 211 K CB 0.018 32.481 32.500 -0.061 0.000 0.720 211 K HN 0.459 nan 8.250 nan 0.000 0.450 212 K N -0.489 119.871 120.400 -0.067 0.000 2.555 212 K HA 0.028 4.347 4.320 -0.001 0.000 0.193 212 K C 1.127 177.694 176.600 -0.054 0.000 1.032 212 K CA 0.994 57.250 56.287 -0.051 0.000 1.004 212 K CB -0.045 32.443 32.500 -0.020 0.000 0.804 212 K HN 0.371 nan 8.250 nan 0.000 0.496 213 G N 2.357 111.117 108.800 -0.066 0.000 2.143 213 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.248 213 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.248 213 G C 0.217 175.099 174.900 -0.030 0.000 0.991 213 G CA 0.773 45.838 45.100 -0.059 0.000 0.689 213 G HN 0.475 nan 8.290 nan 0.000 0.522 214 T N -1.134 113.416 114.554 -0.007 0.000 2.882 214 T HA 0.613 4.962 4.350 -0.001 0.000 0.287 214 T C 0.059 174.763 174.700 0.006 0.000 0.992 214 T CA -0.747 61.351 62.100 -0.003 0.000 1.076 214 T CB 2.189 71.068 68.868 0.018 0.000 0.961 214 T HN 0.218 nan 8.240 nan 0.000 0.490 215 E N 2.303 122.480 120.200 -0.038 0.000 2.376 215 E HA 0.314 4.663 4.350 -0.001 0.000 0.266 215 E C -0.256 176.363 176.600 0.032 0.000 1.009 215 E CA 0.097 56.458 56.400 -0.065 0.000 0.902 215 E CB 0.716 30.257 29.700 -0.264 0.000 0.972 215 E HN 0.568 nan 8.360 nan 0.000 0.439 216 L N 1.553 122.770 121.223 -0.009 0.000 2.397 216 L HA 0.535 4.875 4.340 -0.001 0.000 0.251 216 L C -1.024 175.727 176.870 -0.198 0.000 1.064 216 L CA -1.090 53.763 54.840 0.022 0.000 0.859 216 L CB 1.445 43.585 42.059 0.134 0.000 1.468 216 L HN 0.476 nan 8.230 nan 0.000 0.411 217 W N 1.226 122.617 121.300 0.152 0.000 2.702 217 W HA 0.642 5.301 4.660 -0.001 0.000 0.331 217 W C -0.810 175.788 176.519 0.132 0.000 1.049 217 W CA -0.317 57.118 57.345 0.150 0.000 1.230 217 W CB 1.621 31.200 29.460 0.197 0.000 1.408 217 W HN 0.074 nan 8.180 nan 0.000 0.492 218 L N 3.183 124.579 121.223 0.288 0.000 2.296 218 L HA 0.767 5.106 4.340 -0.001 0.000 0.286 218 L C 0.138 177.118 176.870 0.184 0.000 1.023 218 L CA -0.386 54.504 54.840 0.083 0.000 0.812 218 L CB 0.943 42.840 42.059 -0.270 0.000 1.223 218 L HN 0.635 nan 8.230 nan 0.000 0.421 219 G N 4.773 113.632 108.800 0.099 0.000 2.384 219 G HA2 0.513 4.472 3.960 -0.001 0.000 0.316 219 G HA3 0.513 4.472 3.960 -0.001 0.000 0.316 219 G C -0.951 173.931 174.900 -0.030 0.000 1.160 219 G CA -0.276 44.780 45.100 -0.074 0.000 0.936 219 G HN 0.401 nan 8.290 nan 0.000 0.455 220 V N 4.237 124.178 119.914 0.045 0.000 2.394 220 V HA 0.558 4.677 4.120 -0.001 0.000 0.282 220 V C -0.326 175.822 176.094 0.091 0.000 1.031 220 V CA -0.540 61.825 62.300 0.109 0.000 0.881 220 V CB 1.181 33.167 31.823 0.271 0.000 0.982 220 V HN 0.941 nan 8.190 nan 0.000 0.451 221 D N 3.695 124.147 120.400 0.087 0.000 2.643 221 D HA 0.379 5.019 4.640 -0.001 0.000 0.283 221 D C 0.891 177.347 176.300 0.261 0.000 1.242 221 D CA -0.099 53.981 54.000 0.133 0.000 0.863 221 D CB 2.195 43.004 40.800 0.014 0.000 1.382 221 D HN 0.469 nan 8.370 nan 0.000 0.444 222 A N 0.050 123.055 122.820 0.309 0.000 2.016 222 A HA -0.231 4.089 4.320 -0.001 0.000 0.225 222 A C 1.739 179.591 177.584 0.447 0.000 1.230 222 A CA 1.849 54.125 52.037 0.397 0.000 0.678 222 A CB -0.541 18.665 19.000 0.343 0.000 0.826 222 A HN 0.463 nan 8.150 nan 0.000 0.484 223 L N -3.014 118.303 121.223 0.157 0.000 2.693 223 L HA 0.395 4.734 4.340 -0.001 0.000 0.235 223 L C 1.172 177.540 176.870 -0.837 0.000 1.127 223 L CA 1.382 56.146 54.840 -0.126 0.000 0.914 223 L CB -0.900 41.128 42.059 -0.052 0.000 1.193 223 L HN 0.723 nan 8.230 nan 0.000 0.502 224 G N -0.824 107.331 108.800 -1.076 0.000 2.278 224 G HA2 0.070 4.029 3.960 -0.001 0.000 0.265 224 G HA3 0.070 4.029 3.960 -0.001 0.000 0.265 224 G C -1.422 173.008 174.900 -0.783 0.000 1.329 224 G CA -0.858 43.223 45.100 -1.698 0.000 1.017 224 G HN -0.155 nan 8.290 nan 0.000 0.472 225 L N 0.617 121.531 121.223 -0.516 0.000 2.344 225 L HA 0.679 5.018 4.340 -0.001 0.000 0.272 225 L C -0.247 176.543 176.870 -0.134 0.000 1.035 225 L CA -0.671 54.050 54.840 -0.197 0.000 0.807 225 L CB 1.531 43.550 42.059 -0.066 0.000 1.237 225 L HN 0.727 nan 8.230 nan 0.000 0.442 226 N N 1.091 119.699 118.700 -0.152 0.000 2.324 226 N HA 0.546 5.286 4.740 -0.001 0.000 0.285 226 N C -1.319 173.962 175.510 -0.382 0.000 1.076 226 N CA -0.430 52.426 53.050 -0.324 0.000 0.864 226 N CB 2.474 40.696 38.487 -0.443 0.000 1.632 226 N HN 0.323 nan 8.380 nan 0.000 0.478 227 I N 2.433 122.712 120.570 -0.486 0.000 2.377 227 I HA 0.382 4.551 4.170 -0.001 0.000 0.293 227 I C -1.005 174.874 176.117 -0.397 0.000 0.987 227 I CA -0.314 60.778 61.300 -0.346 0.000 1.185 227 I CB 0.472 38.248 38.000 -0.374 0.000 1.341 227 I HN 0.447 nan 8.210 nan 0.000 0.455 228 Y N 3.522 123.870 120.300 0.079 0.000 2.524 228 Y HA 0.494 5.043 4.550 -0.001 0.000 0.344 228 Y C 0.212 176.236 175.900 0.207 0.000 1.012 228 Y CA -1.018 57.166 58.100 0.139 0.000 1.068 228 Y CB 1.207 39.785 38.460 0.197 0.000 1.249 228 Y HN 0.421 nan 8.280 nan 0.000 0.468 229 E N 1.541 121.944 120.200 0.338 0.000 2.313 229 E HA 0.005 4.354 4.350 -0.001 0.000 0.276 229 E C 0.609 177.451 176.600 0.404 0.000 1.031 229 E CA -0.241 56.336 56.400 0.296 0.000 0.857 229 E CB 0.798 30.615 29.700 0.194 0.000 1.040 229 E HN 0.785 nan 8.360 nan 0.000 0.408 230 H N 3.379 122.628 119.070 0.299 0.000 2.400 230 H HA -0.206 4.349 4.556 -0.001 0.000 0.295 230 H C 1.235 176.768 175.328 0.341 0.000 1.118 230 H CA 2.538 58.822 56.048 0.394 0.000 1.256 230 H CB 0.325 30.168 29.762 0.134 0.000 1.365 230 H HN 0.641 nan 8.280 nan 0.000 0.502 231 D N -0.938 119.642 120.400 0.299 0.000 2.269 231 D HA -0.090 4.549 4.640 -0.001 0.000 0.208 231 D C 0.329 176.664 176.300 0.058 0.000 0.963 231 D CA 0.598 54.695 54.000 0.162 0.000 0.864 231 D CB 0.119 40.991 40.800 0.120 0.000 0.936 231 D HN 0.155 nan 8.370 nan 0.000 0.505 232 D N -0.065 120.377 120.400 0.070 0.000 2.473 232 D HA 0.132 4.772 4.640 -0.001 0.000 0.253 232 D C 0.047 176.324 176.300 -0.038 0.000 1.233 232 D CA -0.547 53.450 54.000 -0.004 0.000 0.908 232 D CB 1.325 42.152 40.800 0.046 0.000 1.170 232 D HN -0.084 nan 8.370 nan 0.000 0.558 233 K N 2.463 122.698 120.400 -0.275 0.000 2.459 233 K HA 0.060 4.379 4.320 -0.001 0.000 0.193 233 K C 1.411 177.748 176.600 -0.439 0.000 1.030 233 K CA 0.117 56.076 56.287 -0.548 0.000 1.026 233 K CB 0.733 32.682 32.500 -0.918 0.000 0.809 233 K HN 0.321 nan 8.250 nan 0.000 0.504 234 L N 0.117 121.250 121.223 -0.150 0.000 2.121 234 L HA -0.007 4.332 4.340 -0.001 0.000 0.200 234 L C 0.868 177.875 176.870 0.228 0.000 1.077 234 L CA 1.246 56.085 54.840 -0.001 0.000 0.766 234 L CB -0.107 41.930 42.059 -0.035 0.000 0.931 234 L HN -0.143 nan 8.230 nan 0.000 0.452 235 T N 1.739 116.426 114.554 0.221 0.000 2.771 235 T HA 0.321 4.670 4.350 -0.001 0.000 0.291 235 T C -2.438 172.362 174.700 0.167 0.000 0.954 235 T CA -1.126 61.079 62.100 0.175 0.000 1.045 235 T CB 1.250 70.163 68.868 0.075 0.000 0.917 235 T HN -0.124 nan 8.240 nan 0.000 0.484 236 P HA 0.306 nan 4.420 nan 0.000 0.275 236 P C 0.502 177.648 177.300 -0.257 0.000 1.227 236 P CA -0.543 62.271 63.100 -0.476 0.000 0.781 236 P CB 0.987 32.391 31.700 -0.493 0.000 0.906 237 K N 2.639 122.884 120.400 -0.258 0.000 2.098 237 K HA 0.127 4.446 4.320 -0.001 0.000 0.203 237 K C 0.165 176.649 176.600 -0.193 0.000 1.051 237 K CA 1.310 57.515 56.287 -0.136 0.000 0.957 237 K CB -0.077 32.394 32.500 -0.047 0.000 0.738 237 K HN 0.373 nan 8.250 nan 0.000 0.447 238 I N -0.317 120.064 120.570 -0.315 0.000 2.686 238 I HA 0.431 4.600 4.170 -0.001 0.000 0.295 238 I C -0.122 175.622 176.117 -0.621 0.000 1.114 238 I CA -0.983 60.053 61.300 -0.441 0.000 1.038 238 I CB 2.288 40.009 38.000 -0.465 0.000 1.238 238 I HN 0.037 nan 8.210 nan 0.000 0.420 239 G N 3.209 111.596 108.800 -0.689 0.000 2.432 239 G HA2 0.774 4.733 3.960 -0.001 0.000 0.331 239 G HA3 0.774 4.733 3.960 -0.001 0.000 0.331 239 G C -1.479 172.870 174.900 -0.918 0.000 1.170 239 G CA -0.351 44.369 45.100 -0.633 0.000 0.943 239 G HN 0.310 nan 8.290 nan 0.000 0.483 240 F N 1.185 120.991 119.950 -0.240 0.000 2.959 240 F HA 0.344 4.870 4.527 -0.001 0.000 0.379 240 F C -2.298 173.314 175.800 -0.312 0.000 1.215 240 F CA -1.728 56.145 58.000 -0.212 0.000 1.190 240 F CB 2.203 41.093 39.000 -0.183 0.000 1.574 240 F HN 0.177 nan 8.300 nan 0.000 0.575 241 P HA 0.025 nan 4.420 nan 0.000 0.271 241 P C 0.620 177.806 177.300 -0.191 0.000 1.233 241 P CA 0.016 62.961 63.100 -0.258 0.000 0.789 241 P CB 0.816 32.449 31.700 -0.112 0.000 0.951 242 W N 0.370 121.602 121.300 -0.113 0.000 2.354 242 W HA -0.214 4.445 4.660 -0.001 0.000 0.315 242 W C 2.661 179.232 176.519 0.088 0.000 1.206 242 W CA 1.618 58.942 57.345 -0.036 0.000 1.290 242 W CB -1.578 27.718 29.460 -0.273 0.000 1.152 242 W HN 0.345 nan 8.180 nan 0.000 0.489 243 S N 0.675 116.558 115.700 0.305 0.000 2.392 243 S HA -0.295 4.175 4.470 -0.001 0.000 0.232 243 S C 1.145 175.855 174.600 0.183 0.000 1.041 243 S CA 1.790 60.139 58.200 0.249 0.000 1.026 243 S CB -0.745 62.581 63.200 0.209 0.000 0.845 243 S HN 0.459 nan 8.310 nan 0.000 0.465 244 E N 0.611 120.902 120.200 0.152 0.000 2.394 244 E HA 0.397 4.747 4.350 -0.001 0.000 0.191 244 E C -0.536 176.168 176.600 0.174 0.000 1.044 244 E CA -0.114 56.372 56.400 0.143 0.000 0.939 244 E CB 0.087 29.857 29.700 0.116 0.000 1.089 244 E HN 0.596 nan 8.360 nan 0.000 0.456 245 I N 0.558 121.233 120.570 0.175 0.000 2.466 245 I HA 0.260 4.429 4.170 -0.001 0.000 0.289 245 I C 0.958 177.146 176.117 0.118 0.000 1.026 245 I CA -0.561 60.823 61.300 0.140 0.000 1.078 245 I CB 2.078 40.168 38.000 0.150 0.000 1.249 245 I HN -0.051 nan 8.210 nan 0.000 0.429 246 R N 4.341 124.881 120.500 0.067 0.000 2.062 246 R HA 0.160 4.499 4.340 -0.001 0.000 0.218 246 R C 0.247 176.552 176.300 0.009 0.000 1.161 246 R CA 0.778 56.903 56.100 0.041 0.000 0.994 246 R CB 0.357 30.673 30.300 0.027 0.000 0.888 246 R HN 0.748 nan 8.270 nan 0.000 0.442 247 N N -0.007 118.686 118.700 -0.012 0.000 2.369 247 N HA 0.252 4.991 4.740 -0.001 0.000 0.287 247 N C -1.324 174.146 175.510 -0.066 0.000 1.067 247 N CA -0.811 52.212 53.050 -0.045 0.000 0.888 247 N CB 1.566 40.014 38.487 -0.064 0.000 1.616 247 N HN 0.228 nan 8.380 nan 0.000 0.482 248 I N 0.688 121.218 120.570 -0.067 0.000 2.441 248 I HA 0.814 4.983 4.170 -0.001 0.000 0.295 248 I C -0.581 175.362 176.117 -0.290 0.000 0.994 248 I CA -0.658 60.558 61.300 -0.140 0.000 1.144 248 I CB 1.920 39.968 38.000 0.080 0.000 1.314 248 I HN 0.561 nan 8.210 nan 0.000 0.445 249 S N 4.575 119.934 115.700 -0.568 0.000 2.607 249 S HA 0.830 5.299 4.470 -0.001 0.000 0.273 249 S C -0.844 173.296 174.600 -0.766 0.000 1.148 249 S CA -0.799 57.077 58.200 -0.540 0.000 0.833 249 S CB 1.830 64.801 63.200 -0.382 0.000 1.130 249 S HN 0.833 nan 8.310 nan 0.000 0.470 250 F N -0.667 118.939 119.950 -0.574 0.000 2.603 250 F HA 0.863 5.389 4.527 -0.001 0.000 0.317 250 F C -0.880 174.771 175.800 -0.248 0.000 1.066 250 F CA -0.961 56.781 58.000 -0.430 0.000 0.941 250 F CB 1.670 40.550 39.000 -0.200 0.000 1.291 250 F HN 0.691 nan 8.300 nan 0.000 0.472 251 N N 2.360 120.993 118.700 -0.112 0.000 2.621 251 N HA 0.298 5.037 4.740 -0.001 0.000 0.271 251 N C -0.887 174.618 175.510 -0.008 0.000 1.181 251 N CA -0.026 52.947 53.050 -0.128 0.000 0.805 251 N CB 0.708 39.096 38.487 -0.165 0.000 1.351 251 N HN 1.009 nan 8.380 nan 0.000 0.539 252 D N 1.051 121.506 120.400 0.092 0.000 3.497 252 D HA -0.266 4.373 4.640 -0.001 0.000 0.178 252 D C 0.173 176.538 176.300 0.109 0.000 1.185 252 D CA 1.541 55.605 54.000 0.107 0.000 1.091 252 D CB -0.146 40.686 40.800 0.053 0.000 0.574 252 D HN 0.486 nan 8.370 nan 0.000 0.650 253 K N 0.048 120.479 120.400 0.052 0.000 2.432 253 K HA -0.053 4.267 4.320 -0.001 0.000 0.196 253 K C 0.755 177.270 176.600 -0.142 0.000 1.038 253 K CA 0.447 56.754 56.287 0.034 0.000 0.986 253 K CB -0.069 32.503 32.500 0.121 0.000 0.782 253 K HN 0.243 nan 8.250 nan 0.000 0.485 254 K N 1.196 121.409 120.400 -0.311 0.000 2.276 254 K HA 0.123 4.442 4.320 -0.001 0.000 0.285 254 K C -1.367 175.000 176.600 -0.389 0.000 1.062 254 K CA -0.315 55.559 56.287 -0.689 0.000 0.918 254 K CB 0.408 32.461 32.500 -0.744 0.000 1.055 254 K HN -0.181 nan 8.250 nan 0.000 0.477 255 F N 5.080 124.586 119.950 -0.739 0.000 2.495 255 F HA 0.442 4.969 4.527 -0.001 0.000 0.327 255 F C -0.926 174.509 175.800 -0.609 0.000 1.103 255 F CA -0.684 56.891 58.000 -0.709 0.000 0.949 255 F CB 1.573 39.775 39.000 -1.329 0.000 1.142 255 F HN 0.291 nan 8.300 nan 0.000 0.457 256 V N 4.673 124.289 119.914 -0.497 0.000 2.638 256 V HA 0.632 4.751 4.120 -0.001 0.000 0.306 256 V C -0.857 175.137 176.094 -0.166 0.000 1.052 256 V CA -0.835 61.334 62.300 -0.218 0.000 0.885 256 V CB 1.476 33.178 31.823 -0.202 0.000 0.999 256 V HN 0.694 nan 8.190 nan 0.000 0.424 257 I N 3.769 124.354 120.570 0.025 0.000 2.359 257 I HA 0.559 4.728 4.170 -0.001 0.000 0.294 257 I C 0.096 176.169 176.117 -0.074 0.000 0.987 257 I CA -0.459 60.814 61.300 -0.044 0.000 1.225 257 I CB 1.753 39.638 38.000 -0.191 0.000 1.366 257 I HN 0.605 nan 8.210 nan 0.000 0.466 258 K N 7.231 127.587 120.400 -0.074 0.000 2.394 258 K HA 0.467 4.786 4.320 -0.001 0.000 0.260 258 K C -2.592 174.005 176.600 -0.004 0.000 0.967 258 K CA -1.629 54.639 56.287 -0.032 0.000 0.855 258 K CB 1.861 34.339 32.500 -0.037 0.000 1.101 258 K HN 0.195 nan 8.250 nan 0.000 0.433 259 P HA 0.175 nan 4.420 nan 0.000 0.276 259 P C 0.413 177.760 177.300 0.078 0.000 1.252 259 P CA -0.583 62.573 63.100 0.093 0.000 0.802 259 P CB 0.747 32.543 31.700 0.160 0.000 1.035 260 I N 0.242 120.867 120.570 0.092 0.000 2.233 260 I HA -0.093 4.076 4.170 -0.001 0.000 0.243 260 I C 0.898 177.052 176.117 0.062 0.000 1.093 260 I CA 1.449 62.793 61.300 0.074 0.000 1.380 260 I CB -0.493 37.557 38.000 0.083 0.000 1.067 260 I HN 0.418 nan 8.210 nan 0.000 0.413 261 D N 0.277 120.718 120.400 0.068 0.000 2.312 261 D HA -0.009 4.630 4.640 -0.001 0.000 0.252 261 D C 0.646 176.978 176.300 0.054 0.000 1.150 261 D CA -0.179 53.854 54.000 0.055 0.000 0.870 261 D CB 1.450 42.282 40.800 0.054 0.000 1.153 261 D HN -0.011 nan 8.370 nan 0.000 0.457 262 K N 2.161 122.586 120.400 0.041 0.000 2.362 262 K HA -0.094 4.225 4.320 -0.001 0.000 0.200 262 K C 1.587 178.210 176.600 0.039 0.000 1.046 262 K CA 0.916 57.225 56.287 0.036 0.000 0.952 262 K CB 0.064 32.579 32.500 0.026 0.000 0.753 262 K HN 0.449 nan 8.250 nan 0.000 0.466 263 K N 0.222 120.646 120.400 0.041 0.000 2.486 263 K HA 0.107 4.427 4.320 -0.001 0.000 0.194 263 K C 0.258 176.889 176.600 0.053 0.000 1.033 263 K CA 0.239 56.550 56.287 0.041 0.000 1.004 263 K CB 0.328 32.849 32.500 0.035 0.000 0.798 263 K HN 0.055 nan 8.250 nan 0.000 0.495 264 A N 3.105 125.967 122.820 0.069 0.000 2.301 264 A HA 0.290 4.609 4.320 -0.001 0.000 0.298 264 A C -2.317 175.328 177.584 0.101 0.000 1.185 264 A CA -1.529 50.566 52.037 0.096 0.000 0.830 264 A CB 0.105 19.182 19.000 0.128 0.000 1.112 264 A HN -0.037 nan 8.150 nan 0.000 0.508 265 P HA 0.115 nan 4.420 nan 0.000 0.256 265 P C -0.662 176.713 177.300 0.126 0.000 1.689 265 P CA -0.333 62.823 63.100 0.094 0.000 1.124 265 P CB 0.081 31.829 31.700 0.081 0.000 1.766 266 D N 2.818 123.280 120.400 0.103 0.000 2.703 266 D HA -0.197 4.442 4.640 -0.001 0.000 0.225 266 D C -0.623 175.757 176.300 0.133 0.000 1.119 266 D CA 0.170 54.235 54.000 0.109 0.000 0.845 266 D CB 0.491 41.315 40.800 0.038 0.000 1.182 266 D HN 0.160 nan 8.370 nan 0.000 0.493 267 F N 1.942 121.920 119.950 0.047 0.000 2.443 267 F HA 0.277 4.803 4.527 -0.001 0.000 0.353 267 F C -0.108 175.757 175.800 0.109 0.000 1.101 267 F CA -0.207 57.863 58.000 0.116 0.000 1.226 267 F CB 0.932 40.028 39.000 0.160 0.000 1.140 267 F HN 0.170 nan 8.300 nan 0.000 0.557 268 V N 7.504 127.232 119.914 -0.309 0.000 2.525 268 V HA 0.420 4.539 4.120 -0.001 0.000 0.299 268 V C -0.782 175.330 176.094 0.031 0.000 1.034 268 V CA -0.700 61.540 62.300 -0.099 0.000 0.863 268 V CB 1.341 33.113 31.823 -0.086 0.000 0.999 268 V HN 0.614 nan 8.190 nan 0.000 0.423 269 F N 3.180 123.219 119.950 0.148 0.000 2.620 269 F HA 0.848 5.374 4.527 -0.001 0.000 0.320 269 F C -1.803 174.073 175.800 0.125 0.000 1.069 269 F CA -1.362 56.780 58.000 0.237 0.000 0.953 269 F CB 1.748 40.942 39.000 0.322 0.000 1.322 269 F HN 0.317 nan 8.300 nan 0.000 0.479 270 Y N 1.990 122.499 120.300 0.349 0.000 2.345 270 Y HA 0.678 5.227 4.550 -0.001 0.000 0.331 270 Y C 0.407 176.472 175.900 0.275 0.000 0.959 270 Y CA -0.989 57.234 58.100 0.204 0.000 1.204 270 Y CB 1.352 39.880 38.460 0.114 0.000 1.135 270 Y HN 1.010 nan 8.280 nan 0.000 0.477 271 A N 5.206 128.204 122.820 0.297 0.000 2.332 271 A HA 0.404 4.723 4.320 -0.001 0.000 0.258 271 A C -1.702 175.994 177.584 0.188 0.000 1.087 271 A CA -1.243 50.942 52.037 0.247 0.000 0.802 271 A CB 0.234 19.336 19.000 0.171 0.000 1.042 271 A HN 0.598 nan 8.150 nan 0.000 0.489 272 P HA 0.109 nan 4.420 nan 0.000 0.236 272 P C 0.170 177.544 177.300 0.123 0.000 1.177 272 P CA 0.786 63.962 63.100 0.127 0.000 0.773 272 P CB 0.309 32.071 31.700 0.102 0.000 0.878 273 R N -2.482 118.095 120.500 0.127 0.000 2.733 273 R HA 0.306 4.646 4.340 -0.001 0.000 0.272 273 R C 0.395 176.742 176.300 0.078 0.000 1.029 273 R CA -0.804 55.364 56.100 0.114 0.000 0.888 273 R CB 0.470 30.863 30.300 0.156 0.000 1.251 273 R HN -0.203 nan 8.270 nan 0.000 0.464 274 L N 2.314 123.573 121.223 0.059 0.000 2.005 274 L HA -0.048 4.291 4.340 -0.001 0.000 0.207 274 L C 2.250 179.091 176.870 -0.047 0.000 1.072 274 L CA 1.939 56.799 54.840 0.034 0.000 0.744 274 L CB -0.336 41.764 42.059 0.068 0.000 0.895 274 L HN 0.701 nan 8.230 nan 0.000 0.433 275 R N -0.099 120.369 120.500 -0.053 0.000 2.152 275 R HA -0.139 4.200 4.340 -0.001 0.000 0.232 275 R C 1.923 178.152 176.300 -0.119 0.000 1.117 275 R CA 1.729 57.753 56.100 -0.126 0.000 0.981 275 R CB -0.901 29.256 30.300 -0.237 0.000 0.870 275 R HN 0.419 nan 8.270 nan 0.000 0.451 276 I N 1.954 122.508 120.570 -0.027 0.000 2.208 276 I HA -0.256 3.913 4.170 -0.001 0.000 0.245 276 I C 1.417 177.434 176.117 -0.168 0.000 1.097 276 I CA 1.720 63.031 61.300 0.018 0.000 1.363 276 I CB -1.383 36.691 38.000 0.123 0.000 1.051 276 I HN 0.367 nan 8.210 nan 0.000 0.413 277 N N 0.926 119.476 118.700 -0.251 0.000 2.188 277 N HA -0.148 4.591 4.740 -0.001 0.000 0.184 277 N C 1.803 176.895 175.510 -0.697 0.000 1.018 277 N CA 0.745 53.520 53.050 -0.459 0.000 0.858 277 N CB -0.043 38.132 38.487 -0.521 0.000 0.989 277 N HN 0.338 nan 8.380 nan 0.000 0.426 278 K N 0.908 120.913 120.400 -0.658 0.000 2.089 278 K HA -0.170 4.150 4.320 -0.001 0.000 0.210 278 K C 1.987 178.492 176.600 -0.158 0.000 1.048 278 K CA 1.325 57.379 56.287 -0.388 0.000 0.926 278 K CB -0.045 32.370 32.500 -0.142 0.000 0.714 278 K HN 0.231 nan 8.250 nan 0.000 0.448 279 R N 0.383 120.807 120.500 -0.127 0.000 2.062 279 R HA 0.003 4.342 4.340 -0.001 0.000 0.229 279 R C 2.380 178.640 176.300 -0.066 0.000 1.128 279 R CA 1.095 57.194 56.100 -0.002 0.000 0.960 279 R CB -0.339 30.025 30.300 0.107 0.000 0.855 279 R HN 0.143 nan 8.270 nan 0.000 0.432 280 I N 0.983 121.348 120.570 -0.342 0.000 2.194 280 I HA -0.318 3.852 4.170 -0.001 0.000 0.246 280 I C 2.432 178.517 176.117 -0.054 0.000 1.093 280 I CA 1.108 62.131 61.300 -0.462 0.000 1.355 280 I CB -0.319 37.233 38.000 -0.746 0.000 1.046 280 I HN 0.220 nan 8.210 nan 0.000 0.413 281 L N 0.920 122.180 121.223 0.061 0.000 1.994 281 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 281 L C 2.812 179.790 176.870 0.180 0.000 1.071 281 L CA 2.336 57.319 54.840 0.238 0.000 0.745 281 L CB -1.030 41.231 42.059 0.337 0.000 0.892 281 L HN 0.262 nan 8.230 nan 0.000 0.431 282 A N -0.028 122.874 122.820 0.137 0.000 1.892 282 A HA -0.257 4.063 4.320 -0.001 0.000 0.218 282 A C 2.315 180.011 177.584 0.188 0.000 1.188 282 A CA 1.902 54.028 52.037 0.149 0.000 0.631 282 A CB -0.866 18.220 19.000 0.143 0.000 0.822 282 A HN 0.497 nan 8.150 nan 0.000 0.447 283 L N -0.792 120.556 121.223 0.208 0.000 2.012 283 L HA -0.269 4.070 4.340 -0.001 0.000 0.210 283 L C 2.815 179.892 176.870 0.345 0.000 1.073 283 L CA 1.779 56.794 54.840 0.292 0.000 0.748 283 L CB -0.555 41.693 42.059 0.315 0.000 0.891 283 L HN 0.563 nan 8.230 nan 0.000 0.431 284 C N -0.894 118.592 119.300 0.310 0.000 2.413 284 C HA -0.258 4.201 4.460 -0.001 0.000 0.276 284 C C 2.787 177.851 174.990 0.123 0.000 1.236 284 C CA 0.898 60.144 59.018 0.381 0.000 1.735 284 C CB -0.602 27.391 27.740 0.422 0.000 2.031 284 C HN 0.521 nan 8.230 nan 0.000 0.474 285 M N 1.044 120.700 119.600 0.092 0.000 2.091 285 M HA -0.079 4.401 4.480 -0.001 0.000 0.259 285 M C 2.365 178.630 176.300 -0.058 0.000 1.076 285 M CA 2.383 57.675 55.300 -0.013 0.000 1.111 285 M CB -0.989 31.629 32.600 0.029 0.000 1.291 285 M HN 0.482 nan 8.290 nan 0.000 0.417 286 G N -0.177 108.625 108.800 0.003 0.000 2.547 286 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.221 286 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.221 286 G C 1.181 175.809 174.900 -0.454 0.000 1.140 286 G CA 1.870 46.875 45.100 -0.159 0.000 0.760 286 G HN 0.598 nan 8.290 nan 0.000 0.583 287 N N -0.921 117.689 118.700 -0.151 0.000 2.171 287 N HA -0.074 4.665 4.740 -0.001 0.000 0.184 287 N C 1.945 177.320 175.510 -0.225 0.000 1.021 287 N CA 1.195 54.197 53.050 -0.080 0.000 0.854 287 N CB -0.213 38.512 38.487 0.397 0.000 0.994 287 N HN 0.574 nan 8.380 nan 0.000 0.426 288 H N 0.501 119.177 119.070 -0.656 0.000 2.353 288 H HA -0.052 4.503 4.556 -0.001 0.000 0.300 288 H C 2.023 177.082 175.328 -0.447 0.000 1.090 288 H CA 1.816 57.233 56.048 -1.052 0.000 1.327 288 H CB -0.024 28.953 29.762 -1.308 0.000 1.383 288 H HN 0.252 nan 8.280 nan 0.000 0.508 289 E N 0.373 120.454 120.200 -0.198 0.000 2.070 289 E HA -0.217 4.133 4.350 -0.001 0.000 0.197 289 E C 2.172 178.632 176.600 -0.235 0.000 1.004 289 E CA 1.687 57.986 56.400 -0.169 0.000 0.805 289 E CB -0.163 29.433 29.700 -0.174 0.000 0.744 289 E HN 0.591 nan 8.360 nan 0.000 0.451 290 L N -0.072 120.984 121.223 -0.279 0.000 2.093 290 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 290 L C 2.613 179.389 176.870 -0.156 0.000 1.085 290 L CA 1.277 55.972 54.840 -0.242 0.000 0.755 290 L CB -0.555 41.350 42.059 -0.255 0.000 0.904 290 L HN 0.305 nan 8.230 nan 0.000 0.435 291 Y N 0.178 120.313 120.300 -0.276 0.000 2.256 291 Y HA -0.295 4.254 4.550 -0.001 0.000 0.288 291 Y C 2.493 178.230 175.900 -0.270 0.000 1.155 291 Y CA 1.486 59.443 58.100 -0.238 0.000 1.203 291 Y CB 0.104 38.356 38.460 -0.346 0.000 0.980 291 Y HN 0.065 nan 8.280 nan 0.000 0.530 292 M N -0.085 119.282 119.600 -0.388 0.000 2.102 292 M HA -0.081 4.398 4.480 -0.001 0.000 0.259 292 M C 2.228 178.356 176.300 -0.287 0.000 1.083 292 M CA 1.459 56.540 55.300 -0.366 0.000 1.141 292 M CB -1.323 31.141 32.600 -0.227 0.000 1.318 292 M HN 0.163 nan 8.290 nan 0.000 0.421 293 R N 0.766 121.120 120.500 -0.243 0.000 2.198 293 R HA -0.191 4.148 4.340 -0.001 0.000 0.258 293 R C 1.704 177.861 176.300 -0.237 0.000 1.173 293 R CA 1.709 57.667 56.100 -0.237 0.000 0.991 293 R CB -0.460 29.677 30.300 -0.272 0.000 0.879 293 R HN 0.480 nan 8.270 nan 0.000 0.460 294 R N -0.052 120.311 120.500 -0.228 0.000 2.555 294 R HA 0.137 4.476 4.340 -0.001 0.000 0.272 294 R C 0.437 176.631 176.300 -0.177 0.000 1.089 294 R CA 0.143 56.136 56.100 -0.180 0.000 1.126 294 R CB 0.331 30.564 30.300 -0.111 0.000 1.250 294 R HN -0.073 nan 8.270 nan 0.000 0.551 295 R N 0.436 120.815 120.500 -0.202 0.000 2.583 295 R HA 0.240 4.579 4.340 -0.001 0.000 0.329 295 R C -0.365 175.845 176.300 -0.149 0.000 1.166 295 R CA -0.044 55.945 56.100 -0.186 0.000 1.264 295 R CB 0.492 30.631 30.300 -0.270 0.000 1.324 295 R HN 0.130 nan 8.270 nan 0.000 0.684 296 K N -0.491 119.831 120.400 -0.130 0.000 2.642 296 K HA 0.272 4.591 4.320 -0.001 0.000 0.214 296 K C -1.333 175.215 176.600 -0.087 0.000 1.451 296 K CA -0.361 55.862 56.287 -0.108 0.000 0.917 296 K CB -0.232 32.197 32.500 -0.119 0.000 1.779 296 K HN 0.159 nan 8.250 nan 0.000 0.447 297 P HA 0.000 nan 4.420 nan 0.000 0.216 297 P CA 0.000 63.057 63.100 -0.072 0.000 0.800 297 P CB 0.000 31.653 31.700 -0.079 0.000 0.726