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 3hfg_1_D DATA FIRST_RESID 25 DATA SEQUENCE EEFRPEMLQG KKVIVTGASK GIGREMAYHL AKMGAHVVVT ARSKETLQKV DATA SEQUENCE VSHCLELGAA SAHYIAGTME DMTFAEQFVA QAGKLMGGLD MLILNHITNT DATA SEQUENCE SLNLFHDDIH HVRKSMEVNF LSYVVLTVAA LPMLKQSNGS IVVVSSLAGK DATA SEQUENCE VAYPMVAAYS ASKFALDGFF SSIRKEYSVS RVNVSITLCV LGLIDTETAM DATA SEQUENCE KAVSGXXXMQ AAPKEECALE IIKGGALRQE EVYYDSSLWT TLLIRNPSRK DATA SEQUENCE ILEFLYS 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 25 E HA 0.000 nan 4.350 nan 0.000 0.291 25 E C 0.000 176.640 176.600 0.066 0.000 1.382 25 E CA 0.000 56.426 56.400 0.044 0.000 0.976 25 E CB 0.000 29.726 29.700 0.043 0.000 0.812 26 E N 2.113 122.351 120.200 0.064 0.000 2.451 26 E HA 0.306 4.655 4.350 -0.002 0.000 0.256 26 E C -0.921 175.766 176.600 0.145 0.000 1.294 26 E CA -0.050 56.407 56.400 0.095 0.000 1.005 26 E CB 0.546 30.289 29.700 0.071 0.000 0.990 26 E HN 0.343 nan 8.360 nan 0.000 0.505 27 F N 0.705 120.658 119.950 0.006 0.000 2.410 27 F HA 0.527 5.052 4.527 -0.003 0.000 0.349 27 F C 0.227 176.031 175.800 0.007 0.000 1.117 27 F CA -0.937 57.065 58.000 0.003 0.000 1.104 27 F CB 1.258 40.257 39.000 -0.002 0.000 1.122 27 F HN 0.365 nan 8.300 nan 0.000 0.483 28 R N 7.091 127.150 120.500 -0.735 0.000 2.409 28 R HA 0.295 4.634 4.340 -0.002 0.000 0.313 28 R C -2.214 173.537 176.300 -0.915 0.000 0.953 28 R CA -1.732 53.992 56.100 -0.627 0.000 0.849 28 R CB 1.226 31.355 30.300 -0.284 0.000 1.171 28 R HN 0.378 nan 8.270 nan 0.000 0.458 29 P HA -0.190 nan 4.420 nan 0.000 0.225 29 P C 0.116 177.284 177.300 -0.219 0.000 1.141 29 P CA 1.210 64.056 63.100 -0.424 0.000 0.774 29 P CB 0.335 31.946 31.700 -0.149 0.000 0.760 30 E N -2.031 118.038 120.200 -0.218 0.000 2.435 30 E HA 0.050 4.399 4.350 -0.002 0.000 0.195 30 E C 1.735 178.289 176.600 -0.077 0.000 1.029 30 E CA 0.449 56.784 56.400 -0.109 0.000 0.865 30 E CB -0.592 29.055 29.700 -0.088 0.000 0.833 30 E HN 0.282 nan 8.360 nan 0.000 0.510 31 M N -0.245 119.287 119.600 -0.113 0.000 2.202 31 M HA -0.122 4.357 4.480 -0.002 0.000 0.262 31 M C 0.903 177.229 176.300 0.044 0.000 1.063 31 M CA 1.290 56.581 55.300 -0.016 0.000 1.097 31 M CB 0.035 32.658 32.600 0.038 0.000 1.382 31 M HN 0.102 nan 8.290 nan 0.000 0.413 32 L N -0.899 120.359 121.223 0.057 0.000 2.741 32 L HA 0.183 4.522 4.340 -0.002 0.000 0.237 32 L C 0.477 177.385 176.870 0.065 0.000 1.178 32 L CA -0.228 54.666 54.840 0.090 0.000 0.973 32 L CB -0.056 42.091 42.059 0.146 0.000 1.255 32 L HN 0.140 nan 8.230 nan 0.000 0.498 33 Q N 0.652 120.475 119.800 0.037 0.000 2.307 33 Q HA 0.373 4.712 4.340 -0.002 0.000 0.259 33 Q C 1.157 177.188 176.000 0.052 0.000 0.998 33 Q CA 0.713 56.533 55.803 0.029 0.000 0.923 33 Q CB 0.736 29.478 28.738 0.006 0.000 1.196 33 Q HN 0.352 nan 8.270 nan 0.000 0.416 34 G N 3.072 111.918 108.800 0.076 0.000 2.148 34 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.254 34 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.254 34 G C -0.294 174.733 174.900 0.212 0.000 0.981 34 G CA -0.231 44.974 45.100 0.176 0.000 0.670 34 G HN 0.458 nan 8.290 nan 0.000 0.528 35 K N 0.895 121.383 120.400 0.147 0.000 2.276 35 K HA 0.574 4.893 4.320 -0.002 0.000 0.283 35 K C 0.566 177.248 176.600 0.136 0.000 1.044 35 K CA 0.447 56.799 56.287 0.109 0.000 0.944 35 K CB 1.050 33.598 32.500 0.081 0.000 1.012 35 K HN 0.615 nan 8.250 nan 0.000 0.472 36 K N 2.026 122.465 120.400 0.065 0.000 2.316 36 K HA 0.391 4.709 4.320 -0.002 0.000 0.289 36 K C -0.193 176.428 176.600 0.035 0.000 1.070 36 K CA -0.591 55.719 56.287 0.038 0.000 0.928 36 K CB 0.381 32.841 32.500 -0.068 0.000 1.039 36 K HN 0.415 nan 8.250 nan 0.000 0.480 37 V N 3.600 123.549 119.914 0.058 0.000 2.638 37 V HA 0.494 4.613 4.120 -0.002 0.000 0.306 37 V C -0.206 175.926 176.094 0.065 0.000 1.052 37 V CA -0.925 61.409 62.300 0.056 0.000 0.885 37 V CB 1.604 33.470 31.823 0.071 0.000 0.999 37 V HN 0.810 nan 8.190 nan 0.000 0.424 38 I N 3.698 124.307 120.570 0.065 0.000 2.440 38 I HA 0.527 4.695 4.170 -0.002 0.000 0.294 38 I C -0.616 175.570 176.117 0.115 0.000 0.995 38 I CA -0.687 60.684 61.300 0.118 0.000 1.306 38 I CB 1.935 40.023 38.000 0.146 0.000 1.407 38 I HN 0.319 nan 8.210 nan 0.000 0.501 39 V N 4.378 124.380 119.914 0.147 0.000 2.439 39 V HA 0.154 4.273 4.120 -0.002 0.000 0.277 39 V C 0.201 176.343 176.094 0.081 0.000 1.008 39 V CA -0.681 61.674 62.300 0.092 0.000 0.846 39 V CB 1.419 33.295 31.823 0.088 0.000 1.031 39 V HN 0.909 nan 8.190 nan 0.000 0.441 40 T N 0.325 114.899 114.554 0.033 0.000 2.788 40 T HA 0.504 4.853 4.350 -0.002 0.000 0.287 40 T C 1.149 175.878 174.700 0.047 0.000 1.007 40 T CA 0.342 62.440 62.100 -0.003 0.000 1.005 40 T CB 1.311 70.184 68.868 0.008 0.000 1.012 40 T HN 1.842 nan 8.240 nan 0.000 0.530 41 G N 0.208 109.041 108.800 0.055 0.000 2.395 41 G HA2 0.047 4.006 3.960 -0.002 0.000 0.292 41 G HA3 0.047 4.006 3.960 -0.002 0.000 0.292 41 G C 0.504 175.425 174.900 0.036 0.000 0.953 41 G CA 0.052 45.200 45.100 0.081 0.000 1.207 41 G HN 1.561 nan 8.290 nan 0.000 0.503 42 A N -0.056 122.776 122.820 0.020 0.000 2.564 42 A HA 0.638 4.957 4.320 -0.002 0.000 0.279 42 A C 1.829 179.407 177.584 -0.011 0.000 1.232 42 A CA 1.128 53.170 52.037 0.009 0.000 0.950 42 A CB 0.156 19.183 19.000 0.045 0.000 1.138 42 A HN 1.528 nan 8.150 nan 0.000 0.526 43 S N -1.311 114.379 115.700 -0.016 0.000 2.557 43 S HA 0.427 4.896 4.470 -0.002 0.000 0.223 43 S C 0.261 174.832 174.600 -0.048 0.000 0.969 43 S CA -0.089 58.093 58.200 -0.030 0.000 0.927 43 S CB 0.061 63.242 63.200 -0.032 0.000 0.806 43 S HN 0.405 nan 8.310 nan 0.000 0.489 44 K N -1.016 119.350 120.400 -0.057 0.000 2.672 44 K HA 0.507 4.826 4.320 -0.002 0.000 0.295 44 K C 0.560 177.117 176.600 -0.072 0.000 1.042 44 K CA -0.149 56.099 56.287 -0.065 0.000 0.869 44 K CB 0.758 33.237 32.500 -0.035 0.000 1.541 44 K HN 0.196 nan 8.250 nan 0.000 0.396 45 G N 1.458 110.214 108.800 -0.072 0.000 2.596 45 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.334 45 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.334 45 G C 0.952 175.803 174.900 -0.082 0.000 1.351 45 G CA 0.775 45.837 45.100 -0.063 0.000 0.965 45 G HN 0.613 nan 8.290 nan 0.000 0.533 46 I N 1.482 122.020 120.570 -0.053 0.000 2.315 46 I HA -0.161 4.008 4.170 -0.002 0.000 0.251 46 I C 2.996 179.077 176.117 -0.060 0.000 1.125 46 I CA 1.810 63.075 61.300 -0.058 0.000 1.392 46 I CB -0.701 37.273 38.000 -0.044 0.000 1.065 46 I HN 0.593 nan 8.210 nan 0.000 0.424 47 G N 0.424 109.196 108.800 -0.047 0.000 2.408 47 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.217 47 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.217 47 G C 1.753 176.611 174.900 -0.070 0.000 1.150 47 G CA 0.519 45.599 45.100 -0.034 0.000 0.776 47 G HN 0.288 nan 8.290 nan 0.000 0.542 48 R N 0.206 120.622 120.500 -0.140 0.000 2.081 48 R HA -0.071 4.268 4.340 -0.002 0.000 0.235 48 R C 2.291 178.314 176.300 -0.461 0.000 1.131 48 R CA 1.486 57.411 56.100 -0.292 0.000 0.960 48 R CB -0.079 30.008 30.300 -0.354 0.000 0.856 48 R HN 0.161 nan 8.270 nan 0.000 0.436 49 E N 0.256 120.264 120.200 -0.320 0.000 2.204 49 E HA -0.156 4.193 4.350 -0.002 0.000 0.194 49 E C 1.886 178.523 176.600 0.062 0.000 0.989 49 E CA 1.113 57.388 56.400 -0.209 0.000 0.824 49 E CB -0.125 29.531 29.700 -0.073 0.000 0.756 49 E HN 0.484 nan 8.360 nan 0.000 0.477 50 M N -0.150 119.479 119.600 0.049 0.000 2.319 50 M HA -0.035 4.443 4.480 -0.002 0.000 0.265 50 M C 2.131 178.517 176.300 0.144 0.000 1.068 50 M CA 1.011 56.378 55.300 0.112 0.000 1.118 50 M CB -0.119 32.499 32.600 0.032 0.000 1.395 50 M HN 0.060 nan 8.290 nan 0.000 0.435 51 A N -0.095 122.793 122.820 0.114 0.000 1.840 51 A HA -0.158 4.161 4.320 -0.002 0.000 0.214 51 A C 1.701 179.458 177.584 0.289 0.000 1.198 51 A CA 1.226 53.375 52.037 0.187 0.000 0.608 51 A CB -1.049 18.066 19.000 0.192 0.000 0.839 51 A HN 0.400 nan 8.150 nan 0.000 0.443 52 Y N 0.337 120.639 120.300 0.003 0.000 2.283 52 Y HA -0.262 4.287 4.550 -0.002 0.000 0.285 52 Y C 2.325 178.171 175.900 -0.091 0.000 1.176 52 Y CA 1.505 59.567 58.100 -0.064 0.000 1.229 52 Y CB -1.221 37.136 38.460 -0.172 0.000 0.975 52 Y HN 0.589 nan 8.280 nan 0.000 0.537 53 H N -1.634 117.552 119.070 0.192 0.000 2.415 53 H HA 0.072 4.627 4.556 -0.002 0.000 0.297 53 H C 2.030 177.425 175.328 0.112 0.000 1.048 53 H CA 0.769 56.893 56.048 0.127 0.000 1.365 53 H CB -0.171 29.644 29.762 0.088 0.000 1.421 53 H HN 0.162 nan 8.280 nan 0.000 0.533 54 L N 0.014 121.373 121.223 0.227 0.000 2.465 54 L HA -0.006 4.333 4.340 -0.002 0.000 0.224 54 L C 2.344 179.283 176.870 0.115 0.000 1.145 54 L CA 0.426 55.360 54.840 0.156 0.000 0.834 54 L CB -0.139 42.002 42.059 0.136 0.000 0.944 54 L HN 0.346 nan 8.230 nan 0.000 0.451 55 A N 0.523 123.413 122.820 0.117 0.000 1.855 55 A HA -0.134 4.185 4.320 -0.002 0.000 0.213 55 A C 2.254 179.862 177.584 0.040 0.000 1.195 55 A CA 1.048 53.127 52.037 0.069 0.000 0.610 55 A CB -0.190 18.850 19.000 0.066 0.000 0.837 55 A HN 0.250 nan 8.150 nan 0.000 0.444 56 K N -0.551 119.878 120.400 0.049 0.000 2.280 56 K HA -0.001 4.318 4.320 -0.002 0.000 0.202 56 K C 1.440 178.065 176.600 0.042 0.000 1.047 56 K CA 1.390 57.698 56.287 0.035 0.000 0.942 56 K CB -0.243 32.282 32.500 0.041 0.000 0.739 56 K HN 0.490 nan 8.250 nan 0.000 0.457 57 M N -0.178 119.462 119.600 0.067 0.000 2.494 57 M HA 0.120 4.599 4.480 -0.002 0.000 0.232 57 M C 0.539 176.855 176.300 0.026 0.000 1.137 57 M CA 0.257 55.590 55.300 0.056 0.000 1.012 57 M CB 0.655 33.315 32.600 0.099 0.000 1.567 57 M HN 0.319 nan 8.290 nan 0.000 0.486 58 G N 1.571 110.375 108.800 0.007 0.000 2.246 58 G HA2 -0.179 3.779 3.960 -0.002 0.000 0.273 58 G HA3 -0.179 3.779 3.960 -0.002 0.000 0.273 58 G C 0.015 174.881 174.900 -0.057 0.000 1.055 58 G CA 0.166 45.245 45.100 -0.035 0.000 0.851 58 G HN 0.676 nan 8.290 nan 0.000 0.500 59 A N 0.017 122.825 122.820 -0.019 0.000 2.279 59 A HA 0.719 5.038 4.320 -0.002 0.000 0.303 59 A C 0.369 177.917 177.584 -0.060 0.000 1.108 59 A CA -0.633 51.409 52.037 0.008 0.000 0.830 59 A CB 0.494 19.539 19.000 0.076 0.000 1.106 59 A HN 0.495 nan 8.150 nan 0.000 0.493 60 H N 1.282 120.367 119.070 0.024 0.000 3.004 60 H HA 0.309 4.863 4.556 -0.002 0.000 0.267 60 H C -0.107 175.233 175.328 0.019 0.000 1.165 60 H CA 0.075 56.130 56.048 0.011 0.000 1.450 60 H CB 0.280 30.026 29.762 -0.026 0.000 1.488 60 H HN 0.498 nan 8.280 nan 0.000 0.478 61 V N 1.739 121.727 119.914 0.123 0.000 2.427 61 V HA 0.373 4.492 4.120 -0.002 0.000 0.286 61 V C 0.153 176.325 176.094 0.129 0.000 1.034 61 V CA -0.787 61.587 62.300 0.123 0.000 0.893 61 V CB 1.547 33.449 31.823 0.133 0.000 0.982 61 V HN 0.308 nan 8.190 nan 0.000 0.452 62 V N 6.600 126.584 119.914 0.117 0.000 2.293 62 V HA 0.407 4.526 4.120 -0.002 0.000 0.275 62 V C 0.364 176.603 176.094 0.241 0.000 1.021 62 V CA -0.276 62.114 62.300 0.149 0.000 0.815 62 V CB 1.192 33.031 31.823 0.028 0.000 1.025 62 V HN 1.006 nan 8.190 nan 0.000 0.448 63 V N 2.374 122.447 119.914 0.266 0.000 2.904 63 V HA 0.896 5.015 4.120 -0.002 0.000 0.305 63 V C 0.070 176.357 176.094 0.321 0.000 1.067 63 V CA -0.030 62.422 62.300 0.253 0.000 1.044 63 V CB 1.638 33.584 31.823 0.205 0.000 1.050 63 V HN 0.787 nan 8.190 nan 0.000 0.475 64 T N 1.030 115.700 114.554 0.192 0.000 2.889 64 T HA 0.824 5.173 4.350 -0.002 0.000 0.315 64 T C -0.600 174.095 174.700 -0.008 0.000 1.291 64 T CA 0.399 62.563 62.100 0.106 0.000 1.028 64 T CB 1.576 70.304 68.868 -0.234 0.000 1.235 64 T HN 2.070 nan 8.240 nan 0.000 0.491 65 A N 2.524 125.331 122.820 -0.021 0.000 2.799 65 A HA 0.672 4.991 4.320 -0.002 0.000 0.308 65 A C 0.198 177.722 177.584 -0.101 0.000 1.108 65 A CA -0.461 51.537 52.037 -0.065 0.000 0.600 65 A CB 0.330 19.308 19.000 -0.037 0.000 1.452 65 A HN 0.736 nan 8.150 nan 0.000 0.617 66 R N -0.134 120.305 120.500 -0.102 0.000 2.175 66 R HA 0.228 4.567 4.340 -0.002 0.000 0.202 66 R C -0.036 176.206 176.300 -0.096 0.000 1.018 66 R CA 0.893 56.917 56.100 -0.127 0.000 1.029 66 R CB 0.201 30.438 30.300 -0.106 0.000 0.959 66 R HN 0.492 nan 8.270 nan 0.000 0.480 67 S N 2.510 118.163 115.700 -0.078 0.000 2.494 67 S HA 0.059 4.527 4.470 -0.002 0.000 0.312 67 S C 0.943 175.470 174.600 -0.122 0.000 1.121 67 S CA -0.256 57.895 58.200 -0.081 0.000 1.068 67 S CB 0.943 64.105 63.200 -0.063 0.000 1.141 67 S HN 0.270 nan 8.310 nan 0.000 0.527 68 K N 2.894 123.213 120.400 -0.136 0.000 2.057 68 K HA -0.116 4.203 4.320 -0.002 0.000 0.207 68 K C 0.894 177.291 176.600 -0.338 0.000 1.049 68 K CA 1.023 57.158 56.287 -0.254 0.000 0.931 68 K CB -0.153 32.275 32.500 -0.120 0.000 0.714 68 K HN 0.335 nan 8.250 nan 0.000 0.440 69 E N 1.404 121.495 120.200 -0.181 0.000 2.097 69 E HA -0.172 4.176 4.350 -0.002 0.000 0.196 69 E C 2.300 178.816 176.600 -0.140 0.000 1.000 69 E CA 2.211 58.529 56.400 -0.138 0.000 0.804 69 E CB -0.773 28.883 29.700 -0.073 0.000 0.740 69 E HN 0.701 nan 8.360 nan 0.000 0.454 70 T N -0.435 114.045 114.554 -0.123 0.000 2.942 70 T HA 0.043 4.392 4.350 -0.002 0.000 0.265 70 T C 2.256 176.891 174.700 -0.109 0.000 1.062 70 T CA 0.294 62.342 62.100 -0.086 0.000 1.139 70 T CB -0.404 68.429 68.868 -0.058 0.000 0.883 70 T HN 0.011 nan 8.240 nan 0.000 0.468 71 L N 1.025 122.126 121.223 -0.203 0.000 2.013 71 L HA -0.227 4.112 4.340 -0.002 0.000 0.212 71 L C 3.147 179.886 176.870 -0.218 0.000 1.073 71 L CA 1.955 56.659 54.840 -0.227 0.000 0.753 71 L CB -0.635 41.192 42.059 -0.387 0.000 0.890 71 L HN 0.395 nan 8.230 nan 0.000 0.432 72 Q N -0.187 119.364 119.800 -0.415 0.000 2.030 72 Q HA -0.284 4.055 4.340 -0.002 0.000 0.204 72 Q C 2.156 178.171 176.000 0.026 0.000 0.986 72 Q CA 1.736 57.469 55.803 -0.117 0.000 0.843 72 Q CB -0.355 28.328 28.738 -0.092 0.000 0.904 72 Q HN 0.355 nan 8.270 nan 0.000 0.420 73 K N 0.835 121.234 120.400 -0.001 0.000 2.089 73 K HA -0.209 4.110 4.320 -0.002 0.000 0.210 73 K C 1.997 178.669 176.600 0.120 0.000 1.048 73 K CA 1.501 57.822 56.287 0.056 0.000 0.926 73 K CB -0.111 32.411 32.500 0.038 0.000 0.714 73 K HN 0.085 nan 8.250 nan 0.000 0.448 74 V N 0.921 120.906 119.914 0.119 0.000 2.358 74 V HA -0.240 3.879 4.120 -0.002 0.000 0.246 74 V C 2.486 178.711 176.094 0.218 0.000 1.047 74 V CA 1.945 64.370 62.300 0.209 0.000 1.035 74 V CB -0.239 31.680 31.823 0.159 0.000 0.658 74 V HN 0.463 nan 8.190 nan 0.000 0.452 75 V N 0.336 120.360 119.914 0.184 0.000 2.358 75 V HA -0.227 3.892 4.120 -0.002 0.000 0.246 75 V C 2.654 178.831 176.094 0.139 0.000 1.047 75 V CA 3.015 65.430 62.300 0.191 0.000 1.035 75 V CB -0.992 30.983 31.823 0.253 0.000 0.658 75 V HN 0.612 nan 8.190 nan 0.000 0.452 76 S N -1.100 114.671 115.700 0.119 0.000 2.382 76 S HA -0.329 4.140 4.470 -0.002 0.000 0.228 76 S C 2.075 176.699 174.600 0.040 0.000 1.027 76 S CA 2.131 60.372 58.200 0.068 0.000 0.991 76 S CB -0.794 62.440 63.200 0.056 0.000 0.823 76 S HN 0.852 nan 8.310 nan 0.000 0.469 77 H N -0.330 118.725 119.070 -0.023 0.000 2.436 77 H HA 0.124 4.679 4.556 -0.002 0.000 0.294 77 H C 2.181 177.421 175.328 -0.147 0.000 1.048 77 H CA 1.429 57.405 56.048 -0.121 0.000 1.353 77 H CB -0.468 29.167 29.762 -0.213 0.000 1.414 77 H HN 0.488 nan 8.280 nan 0.000 0.536 78 C N 0.279 119.641 119.300 0.103 0.000 2.398 78 C HA -0.190 4.269 4.460 -0.002 0.000 0.276 78 C C 2.675 177.675 174.990 0.017 0.000 1.222 78 C CA 1.280 60.343 59.018 0.077 0.000 1.746 78 C CB -1.078 26.737 27.740 0.125 0.000 2.039 78 C HN 0.552 nan 8.230 nan 0.000 0.470 79 L N 0.496 121.721 121.223 0.003 0.000 2.046 79 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 79 L C 2.562 179.392 176.870 -0.067 0.000 1.077 79 L CA 1.709 56.535 54.840 -0.024 0.000 0.747 79 L CB -0.908 41.141 42.059 -0.016 0.000 0.896 79 L HN 0.436 nan 8.230 nan 0.000 0.432 80 E N 0.521 120.645 120.200 -0.126 0.000 2.110 80 E HA -0.199 4.150 4.350 -0.002 0.000 0.193 80 E C 2.253 178.762 176.600 -0.151 0.000 0.988 80 E CA 1.073 57.363 56.400 -0.184 0.000 0.804 80 E CB -0.255 29.230 29.700 -0.358 0.000 0.745 80 E HN 0.515 nan 8.360 nan 0.000 0.458 81 L N -0.375 120.774 121.223 -0.124 0.000 2.376 81 L HA 0.034 4.373 4.340 -0.002 0.000 0.219 81 L C 1.334 178.178 176.870 -0.043 0.000 1.133 81 L CA 0.697 55.494 54.840 -0.071 0.000 0.816 81 L CB -0.158 41.876 42.059 -0.041 0.000 0.933 81 L HN 0.346 nan 8.230 nan 0.000 0.449 82 G N -0.142 108.631 108.800 -0.045 0.000 2.155 82 G HA2 -0.083 3.876 3.960 -0.002 0.000 0.135 82 G HA3 -0.083 3.876 3.960 -0.002 0.000 0.135 82 G C 0.144 175.022 174.900 -0.037 0.000 1.023 82 G CA -0.290 44.787 45.100 -0.038 0.000 0.688 82 G HN 0.394 nan 8.290 nan 0.000 0.499 83 A N 0.115 122.916 122.820 -0.031 0.000 2.440 83 A HA 0.857 5.176 4.320 -0.002 0.000 0.251 83 A C 1.684 179.211 177.584 -0.094 0.000 1.089 83 A CA 0.934 52.946 52.037 -0.042 0.000 0.779 83 A CB 0.604 19.607 19.000 0.005 0.000 1.022 83 A HN 1.811 nan 8.150 nan 0.000 0.492 84 A N 2.877 125.571 122.820 -0.210 0.000 1.842 84 A HA 0.066 4.385 4.320 -0.002 0.000 0.217 84 A C 1.637 179.078 177.584 -0.238 0.000 1.206 84 A CA 2.184 54.000 52.037 -0.369 0.000 0.630 84 A CB -0.759 17.662 19.000 -0.966 0.000 0.839 84 A HN 0.757 nan 8.150 nan 0.000 0.447 85 S N -2.699 112.879 115.700 -0.203 0.000 2.748 85 S HA 0.729 5.197 4.470 -0.002 0.000 0.299 85 S C -0.412 174.271 174.600 0.139 0.000 1.119 85 S CA 0.097 58.351 58.200 0.089 0.000 0.997 85 S CB 1.626 64.957 63.200 0.218 0.000 1.223 85 S HN 1.507 nan 8.310 nan 0.000 0.541 86 A N 1.622 124.632 122.820 0.317 0.000 2.411 86 A HA 0.480 4.799 4.320 -0.002 0.000 0.303 86 A C -1.193 176.617 177.584 0.376 0.000 1.038 86 A CA -0.557 51.648 52.037 0.280 0.000 1.011 86 A CB -0.015 19.078 19.000 0.155 0.000 1.505 86 A HN 0.816 nan 8.150 nan 0.000 0.380 87 H N 0.557 119.683 119.070 0.093 0.000 2.894 87 H HA 0.711 5.266 4.556 -0.002 0.000 0.368 87 H C -1.164 174.258 175.328 0.156 0.000 1.181 87 H CA -0.579 55.501 56.048 0.054 0.000 1.146 87 H CB 2.611 32.370 29.762 -0.005 0.000 1.839 87 H HN 0.842 nan 8.280 nan 0.000 0.557 88 Y N -0.567 119.855 120.300 0.203 0.000 2.581 88 Y HA 0.717 5.266 4.550 -0.002 0.000 0.345 88 Y C -1.631 174.399 175.900 0.216 0.000 1.036 88 Y CA -1.350 56.869 58.100 0.198 0.000 1.042 88 Y CB 1.419 39.960 38.460 0.136 0.000 1.289 88 Y HN 0.414 nan 8.280 nan 0.000 0.471 89 I N 2.565 123.465 120.570 0.549 0.000 2.571 89 I HA 0.591 4.760 4.170 -0.002 0.000 0.286 89 I C -0.607 175.804 176.117 0.489 0.000 1.134 89 I CA -1.244 60.353 61.300 0.494 0.000 1.052 89 I CB 1.848 40.188 38.000 0.566 0.000 1.237 89 I HN 0.983 nan 8.210 nan 0.000 0.435 90 A N 4.358 127.391 122.820 0.355 0.000 2.351 90 A HA 0.916 5.235 4.320 -0.002 0.000 0.257 90 A C 0.341 177.798 177.584 -0.211 0.000 1.087 90 A CA 0.181 52.272 52.037 0.090 0.000 0.798 90 A CB 0.785 19.813 19.000 0.047 0.000 1.033 90 A HN 1.011 nan 8.150 nan 0.000 0.488 91 G N -0.990 107.475 108.800 -0.557 0.000 2.355 91 G HA2 0.498 4.456 3.960 -0.002 0.000 0.296 91 G HA3 0.498 4.456 3.960 -0.002 0.000 0.296 91 G C -0.902 173.475 174.900 -0.871 0.000 1.507 91 G CA 0.195 44.391 45.100 -1.506 0.000 0.823 91 G HN 1.131 nan 8.290 nan 0.000 0.569 92 T N 0.834 114.962 114.554 -0.709 0.000 2.779 92 T HA 0.441 4.790 4.350 -0.002 0.000 0.280 92 T C 1.365 176.040 174.700 -0.043 0.000 0.987 92 T CA -0.662 61.285 62.100 -0.255 0.000 0.966 92 T CB 0.791 69.570 68.868 -0.149 0.000 0.933 92 T HN 0.355 nan 8.240 nan 0.000 0.442 93 M N 3.186 122.775 119.600 -0.018 0.000 2.686 93 M HA 0.081 4.560 4.480 -0.002 0.000 0.246 93 M C 1.590 177.939 176.300 0.083 0.000 1.096 93 M CA 0.728 56.054 55.300 0.043 0.000 1.076 93 M CB -0.796 31.696 32.600 -0.180 0.000 1.504 93 M HN 0.756 nan 8.290 nan 0.000 0.524 94 E N 0.402 120.636 120.200 0.057 0.000 2.110 94 E HA -0.146 4.203 4.350 -0.002 0.000 0.193 94 E C 0.526 177.165 176.600 0.065 0.000 0.988 94 E CA 0.620 57.053 56.400 0.055 0.000 0.804 94 E CB 0.078 29.800 29.700 0.036 0.000 0.745 94 E HN 0.315 nan 8.360 nan 0.000 0.458 95 D N 0.274 120.724 120.400 0.084 0.000 2.402 95 D HA -0.023 4.615 4.640 -0.002 0.000 0.235 95 D C 0.939 177.329 176.300 0.151 0.000 1.226 95 D CA 0.008 54.077 54.000 0.114 0.000 0.918 95 D CB 0.603 41.477 40.800 0.124 0.000 1.043 95 D HN -0.060 nan 8.370 nan 0.000 0.506 96 M N 2.016 121.670 119.600 0.090 0.000 2.080 96 M HA -0.146 4.333 4.480 -0.002 0.000 0.260 96 M C 1.977 178.313 176.300 0.061 0.000 1.068 96 M CA 1.180 56.517 55.300 0.061 0.000 1.109 96 M CB -1.349 31.269 32.600 0.030 0.000 1.342 96 M HN 0.317 nan 8.290 nan 0.000 0.405 97 T N 1.231 115.830 114.554 0.075 0.000 2.592 97 T HA -0.230 4.119 4.350 -0.002 0.000 0.267 97 T C 1.527 176.286 174.700 0.098 0.000 1.060 97 T CA 2.097 64.241 62.100 0.074 0.000 1.167 97 T CB -0.643 68.275 68.868 0.082 0.000 0.863 97 T HN 0.380 nan 8.240 nan 0.000 0.431 98 F N 2.399 122.366 119.950 0.028 0.000 2.065 98 F HA -0.131 4.395 4.527 -0.002 0.000 0.298 98 F C 2.426 178.267 175.800 0.068 0.000 1.112 98 F CA 1.282 59.309 58.000 0.044 0.000 1.212 98 F CB -1.084 37.926 39.000 0.018 0.000 0.975 98 F HN 0.171 nan 8.300 nan 0.000 0.476 99 A N 0.270 122.959 122.820 -0.220 0.000 1.869 99 A HA -0.365 3.954 4.320 -0.002 0.000 0.218 99 A C 2.309 179.765 177.584 -0.214 0.000 1.203 99 A CA 2.302 54.150 52.037 -0.314 0.000 0.638 99 A CB -1.477 17.480 19.000 -0.072 0.000 0.831 99 A HN 0.665 nan 8.150 nan 0.000 0.450 100 E N -0.749 119.391 120.200 -0.101 0.000 2.153 100 E HA -0.260 4.089 4.350 -0.002 0.000 0.194 100 E C 2.145 178.702 176.600 -0.072 0.000 0.988 100 E CA 1.471 57.838 56.400 -0.056 0.000 0.811 100 E CB -0.134 29.550 29.700 -0.026 0.000 0.746 100 E HN 0.806 nan 8.360 nan 0.000 0.466 101 Q N -0.620 119.121 119.800 -0.099 0.000 2.163 101 Q HA -0.073 4.266 4.340 -0.002 0.000 0.198 101 Q C 1.977 177.904 176.000 -0.123 0.000 0.954 101 Q CA 0.937 56.693 55.803 -0.078 0.000 0.851 101 Q CB -0.165 28.564 28.738 -0.015 0.000 0.928 101 Q HN 0.364 nan 8.270 nan 0.000 0.459 102 F N 0.579 120.273 119.950 -0.425 0.000 2.287 102 F HA -0.210 4.316 4.527 -0.002 0.000 0.301 102 F C 1.479 177.146 175.800 -0.222 0.000 1.069 102 F CA 0.827 58.585 58.000 -0.404 0.000 1.372 102 F CB 0.139 38.633 39.000 -0.843 0.000 1.056 102 F HN -0.187 nan 8.300 nan 0.000 0.523 103 V N 0.337 120.099 119.914 -0.254 0.000 2.426 103 V HA -0.081 4.038 4.120 -0.002 0.000 0.242 103 V C 2.782 178.722 176.094 -0.257 0.000 1.036 103 V CA 1.320 63.456 62.300 -0.274 0.000 1.044 103 V CB -1.178 30.618 31.823 -0.046 0.000 0.688 103 V HN 0.434 nan 8.190 nan 0.000 0.462 104 A N 1.047 123.766 122.820 -0.169 0.000 1.873 104 A HA -0.307 4.012 4.320 -0.002 0.000 0.218 104 A C 2.136 179.620 177.584 -0.167 0.000 1.193 104 A CA 2.195 54.151 52.037 -0.134 0.000 0.629 104 A CB -0.710 18.238 19.000 -0.088 0.000 0.826 104 A HN 0.748 nan 8.150 nan 0.000 0.447 105 Q N -0.802 118.886 119.800 -0.186 0.000 2.431 105 Q HA 0.395 4.734 4.340 -0.002 0.000 0.210 105 Q C 1.208 177.045 176.000 -0.271 0.000 0.958 105 Q CA 0.711 56.409 55.803 -0.175 0.000 0.957 105 Q CB -0.162 28.511 28.738 -0.108 0.000 1.007 105 Q HN 0.522 nan 8.270 nan 0.000 0.511 106 A N 0.620 123.212 122.820 -0.380 0.000 1.984 106 A HA 0.284 4.603 4.320 -0.002 0.000 0.203 106 A C 2.035 179.459 177.584 -0.266 0.000 1.292 106 A CA 0.495 52.280 52.037 -0.420 0.000 0.782 106 A CB -0.330 18.268 19.000 -0.670 0.000 0.924 106 A HN 0.471 nan 8.150 nan 0.000 0.475 107 G N -0.174 108.495 108.800 -0.219 0.000 3.155 107 G HA2 0.082 4.041 3.960 -0.002 0.000 0.213 107 G HA3 0.082 4.041 3.960 -0.002 0.000 0.213 107 G C 1.114 175.931 174.900 -0.138 0.000 1.196 107 G CA 0.939 45.944 45.100 -0.157 0.000 0.846 107 G HN 0.544 nan 8.290 nan 0.000 0.516 108 K N -0.678 119.634 120.400 -0.147 0.000 2.325 108 K HA 0.186 4.505 4.320 -0.002 0.000 0.203 108 K C 1.854 178.378 176.600 -0.128 0.000 1.128 108 K CA -0.270 55.947 56.287 -0.116 0.000 0.931 108 K CB -0.055 32.388 32.500 -0.095 0.000 1.125 108 K HN 0.063 nan 8.250 nan 0.000 0.487 109 L N 1.401 122.527 121.223 -0.162 0.000 2.191 109 L HA 0.009 4.348 4.340 -0.002 0.000 0.212 109 L C 2.165 178.874 176.870 -0.267 0.000 1.103 109 L CA 1.666 56.376 54.840 -0.216 0.000 0.769 109 L CB -0.254 41.612 42.059 -0.321 0.000 0.908 109 L HN 0.314 nan 8.230 nan 0.000 0.438 110 M N -2.606 116.851 119.600 -0.239 0.000 2.421 110 M HA 0.243 4.722 4.480 -0.002 0.000 0.258 110 M C 1.466 177.624 176.300 -0.236 0.000 1.122 110 M CA 0.736 55.887 55.300 -0.249 0.000 1.078 110 M CB 0.516 32.987 32.600 -0.216 0.000 1.380 110 M HN 0.339 nan 8.290 nan 0.000 0.499 111 G N 0.877 109.573 108.800 -0.173 0.000 2.176 111 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.253 111 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.253 111 G C 0.304 175.127 174.900 -0.128 0.000 0.979 111 G CA -0.020 44.996 45.100 -0.141 0.000 0.641 111 G HN 0.769 nan 8.290 nan 0.000 0.530 112 G N -1.695 107.023 108.800 -0.136 0.000 2.315 112 G HA2 0.606 4.565 3.960 -0.002 0.000 0.294 112 G HA3 0.606 4.565 3.960 -0.002 0.000 0.294 112 G C -2.163 172.676 174.900 -0.100 0.000 1.300 112 G CA 0.065 45.100 45.100 -0.108 0.000 0.843 112 G HN 1.481 nan 8.290 nan 0.000 0.527 113 L N 0.243 121.423 121.223 -0.072 0.000 2.562 113 L HA 0.652 4.991 4.340 -0.002 0.000 0.266 113 L C -0.560 176.292 176.870 -0.031 0.000 0.949 113 L CA -0.516 54.293 54.840 -0.052 0.000 0.879 113 L CB 2.004 44.032 42.059 -0.051 0.000 1.278 113 L HN 0.610 nan 8.230 nan 0.000 0.404 114 D N 3.860 124.251 120.400 -0.014 0.000 2.455 114 D HA 0.201 4.840 4.640 -0.002 0.000 0.228 114 D C 0.054 176.360 176.300 0.009 0.000 1.070 114 D CA 0.500 54.499 54.000 -0.002 0.000 0.881 114 D CB 0.999 41.804 40.800 0.008 0.000 1.087 114 D HN 0.423 nan 8.370 nan 0.000 0.498 115 M N 1.241 120.850 119.600 0.015 0.000 2.446 115 M HA 0.376 4.855 4.480 -0.002 0.000 0.294 115 M C -2.226 174.086 176.300 0.020 0.000 1.158 115 M CA -0.909 54.402 55.300 0.019 0.000 0.899 115 M CB 2.867 35.482 32.600 0.026 0.000 1.687 115 M HN -0.161 nan 8.290 nan 0.000 0.455 116 L N 6.595 127.828 121.223 0.015 0.000 2.342 116 L HA 0.614 4.953 4.340 -0.002 0.000 0.276 116 L C -1.800 175.060 176.870 -0.016 0.000 0.997 116 L CA -0.193 54.656 54.840 0.014 0.000 0.838 116 L CB 1.354 43.428 42.059 0.025 0.000 1.224 116 L HN 0.696 nan 8.230 nan 0.000 0.416 117 I N 6.751 127.312 120.570 -0.015 0.000 2.337 117 I HA 0.278 4.447 4.170 -0.002 0.000 0.285 117 I C -0.600 175.459 176.117 -0.096 0.000 1.041 117 I CA -0.473 60.798 61.300 -0.048 0.000 1.199 117 I CB 0.857 38.844 38.000 -0.021 0.000 1.370 117 I HN 0.458 nan 8.210 nan 0.000 0.470 118 L N 6.074 127.179 121.223 -0.196 0.000 2.281 118 L HA 0.321 4.660 4.340 -0.002 0.000 0.285 118 L C 0.593 177.268 176.870 -0.324 0.000 1.074 118 L CA 0.151 54.715 54.840 -0.461 0.000 0.817 118 L CB 0.720 42.290 42.059 -0.815 0.000 1.168 118 L HN 0.626 nan 8.230 nan 0.000 0.434 119 N N 0.407 118.962 118.700 -0.243 0.000 2.209 119 N HA -0.066 4.673 4.740 -0.002 0.000 0.249 119 N C 0.435 175.978 175.510 0.055 0.000 1.146 119 N CA -0.331 52.712 53.050 -0.012 0.000 0.800 119 N CB 0.414 38.900 38.487 -0.002 0.000 1.521 119 N HN 0.677 nan 8.380 nan 0.000 0.498 120 H N 1.663 120.764 119.070 0.051 0.000 2.998 120 H HA 0.202 4.757 4.556 -0.002 0.000 0.353 120 H C 0.215 175.672 175.328 0.216 0.000 1.099 120 H CA 0.665 56.772 56.048 0.099 0.000 1.393 120 H CB 0.307 30.093 29.762 0.040 0.000 1.343 120 H HN 0.357 nan 8.280 nan 0.000 0.609 121 I N -1.122 119.563 120.570 0.192 0.000 2.827 121 I HA 0.304 4.473 4.170 -0.002 0.000 0.298 121 I C -0.021 176.207 176.117 0.185 0.000 1.235 121 I CA -1.217 60.170 61.300 0.144 0.000 1.021 121 I CB 2.355 40.426 38.000 0.118 0.000 1.259 121 I HN 0.596 nan 8.210 nan 0.000 0.427 122 T N 2.317 116.970 114.554 0.165 0.000 2.926 122 T HA 0.088 4.437 4.350 -0.002 0.000 0.307 122 T C 0.330 175.136 174.700 0.176 0.000 1.059 122 T CA 0.107 62.301 62.100 0.157 0.000 1.122 122 T CB 0.166 69.107 68.868 0.122 0.000 0.972 122 T HN 0.879 nan 8.240 nan 0.000 0.545 123 N N 2.612 121.400 118.700 0.148 0.000 2.225 123 N HA 0.015 4.753 4.740 -0.002 0.000 0.257 123 N C -0.864 174.750 175.510 0.172 0.000 1.252 123 N CA 0.796 53.923 53.050 0.129 0.000 0.833 123 N CB 0.256 38.799 38.487 0.094 0.000 1.068 123 N HN 0.658 nan 8.380 nan 0.000 0.468 124 T N 1.286 115.914 114.554 0.125 0.000 2.894 124 T HA 0.588 4.937 4.350 -0.002 0.000 0.309 124 T C -0.882 173.821 174.700 0.004 0.000 1.208 124 T CA -0.840 61.324 62.100 0.107 0.000 1.016 124 T CB 1.335 70.333 68.868 0.215 0.000 1.192 124 T HN 0.714 nan 8.240 nan 0.000 0.491 125 S N 0.984 116.651 115.700 -0.054 0.000 2.732 125 S HA 0.793 5.262 4.470 -0.002 0.000 0.293 125 S C -1.314 173.249 174.600 -0.062 0.000 1.159 125 S CA -1.030 57.134 58.200 -0.060 0.000 0.847 125 S CB 0.860 64.024 63.200 -0.060 0.000 1.169 125 S HN 0.611 nan 8.310 nan 0.000 0.501 126 L N 2.126 123.317 121.223 -0.055 0.000 2.265 126 L HA 0.559 4.898 4.340 -0.002 0.000 0.288 126 L C -0.655 176.202 176.870 -0.021 0.000 1.058 126 L CA -0.372 54.444 54.840 -0.040 0.000 0.809 126 L CB 0.446 42.476 42.059 -0.047 0.000 1.179 126 L HN 0.697 nan 8.230 nan 0.000 0.429 127 N N 2.336 121.039 118.700 0.005 0.000 2.484 127 N HA 0.480 5.219 4.740 -0.002 0.000 0.269 127 N C -1.191 174.357 175.510 0.064 0.000 1.237 127 N CA -0.701 52.359 53.050 0.018 0.000 0.838 127 N CB 1.950 40.437 38.487 -0.001 0.000 1.593 127 N HN 0.309 nan 8.380 nan 0.000 0.485 128 L N 1.414 122.671 121.223 0.057 0.000 2.453 128 L HA 0.263 4.602 4.340 -0.002 0.000 0.272 128 L C 0.106 177.069 176.870 0.154 0.000 1.182 128 L CA -0.117 54.781 54.840 0.097 0.000 0.858 128 L CB 0.022 42.110 42.059 0.049 0.000 1.120 128 L HN 0.516 nan 8.230 nan 0.000 0.474 129 F N 3.439 123.434 119.950 0.076 0.000 2.557 129 F HA 0.043 4.569 4.527 -0.002 0.000 0.384 129 F C 0.322 176.214 175.800 0.154 0.000 1.057 129 F CA 0.100 58.160 58.000 0.100 0.000 1.169 129 F CB -0.082 38.963 39.000 0.076 0.000 1.070 129 F HN 0.408 nan 8.300 nan 0.000 0.554 130 H N 6.137 124.862 119.070 -0.574 0.000 2.429 130 H HA 0.209 4.764 4.556 -0.002 0.000 0.231 130 H C 0.136 175.140 175.328 -0.539 0.000 1.416 130 H CA -0.425 55.367 56.048 -0.426 0.000 1.443 130 H CB -0.234 29.416 29.762 -0.187 0.000 1.591 130 H HN 0.696 nan 8.280 nan 0.000 0.507 131 D N 0.156 119.987 120.400 -0.949 0.000 2.946 131 D HA -0.245 4.394 4.640 -0.002 0.000 0.202 131 D C -0.181 175.855 176.300 -0.441 0.000 1.068 131 D CA 1.410 55.045 54.000 -0.608 0.000 1.011 131 D CB -1.798 38.717 40.800 -0.474 0.000 1.105 131 D HN 0.495 nan 8.370 nan 0.000 0.425 132 D N 0.370 120.453 120.400 -0.528 0.000 2.600 132 D HA 0.069 4.708 4.640 -0.002 0.000 0.226 132 D C 1.607 177.962 176.300 0.092 0.000 1.119 132 D CA -0.308 53.609 54.000 -0.137 0.000 1.051 132 D CB -0.350 40.419 40.800 -0.051 0.000 1.106 132 D HN 0.346 nan 8.370 nan 0.000 0.491 133 I N 1.312 121.953 120.570 0.118 0.000 2.454 133 I HA -0.225 3.944 4.170 -0.002 0.000 0.254 133 I C 1.877 178.095 176.117 0.168 0.000 1.156 133 I CA 0.809 62.223 61.300 0.189 0.000 1.433 133 I CB -0.940 37.142 38.000 0.137 0.000 1.082 133 I HN 0.474 nan 8.210 nan 0.000 0.432 134 H N 0.841 119.962 119.070 0.085 0.000 2.290 134 H HA -0.233 4.321 4.556 -0.002 0.000 0.298 134 H C 2.514 177.912 175.328 0.117 0.000 1.087 134 H CA 2.306 58.403 56.048 0.082 0.000 1.291 134 H CB -0.320 29.482 29.762 0.066 0.000 1.369 134 H HN 0.327 nan 8.280 nan 0.000 0.492 135 H N -0.208 118.876 119.070 0.023 0.000 2.462 135 H HA -0.040 4.514 4.556 -0.002 0.000 0.292 135 H C 2.047 177.385 175.328 0.016 0.000 1.049 135 H CA 1.244 57.282 56.048 -0.016 0.000 1.334 135 H CB 0.170 29.985 29.762 0.088 0.000 1.404 135 H HN 0.328 nan 8.280 nan 0.000 0.544 136 V N 1.361 121.284 119.914 0.015 0.000 2.358 136 V HA -0.222 3.897 4.120 -0.002 0.000 0.246 136 V C 2.845 178.880 176.094 -0.099 0.000 1.047 136 V CA 2.055 64.340 62.300 -0.025 0.000 1.035 136 V CB -0.628 31.268 31.823 0.121 0.000 0.658 136 V HN 0.357 nan 8.190 nan 0.000 0.452 137 R N 0.468 120.920 120.500 -0.080 0.000 2.062 137 R HA -0.221 4.118 4.340 -0.002 0.000 0.231 137 R C 2.369 178.586 176.300 -0.138 0.000 1.136 137 R CA 2.011 58.060 56.100 -0.086 0.000 0.948 137 R CB -0.296 29.966 30.300 -0.062 0.000 0.845 137 R HN 0.316 nan 8.270 nan 0.000 0.430 138 K N 0.558 120.812 120.400 -0.243 0.000 1.987 138 K HA -0.107 4.211 4.320 -0.002 0.000 0.216 138 K C 2.048 178.552 176.600 -0.159 0.000 1.051 138 K CA 2.498 58.655 56.287 -0.217 0.000 0.942 138 K CB -0.572 31.763 32.500 -0.275 0.000 0.722 138 K HN 0.165 nan 8.250 nan 0.000 0.444 139 S N 0.161 115.697 115.700 -0.273 0.000 2.374 139 S HA -0.217 4.252 4.470 -0.002 0.000 0.227 139 S C 1.832 176.361 174.600 -0.119 0.000 1.037 139 S CA 1.754 59.818 58.200 -0.227 0.000 1.024 139 S CB -0.390 62.586 63.200 -0.374 0.000 0.861 139 S HN 0.335 nan 8.310 nan 0.000 0.456 140 M N 1.442 120.985 119.600 -0.095 0.000 2.213 140 M HA -0.040 4.439 4.480 -0.002 0.000 0.263 140 M C 1.695 178.029 176.300 0.057 0.000 1.062 140 M CA 1.436 56.733 55.300 -0.004 0.000 1.105 140 M CB -0.394 32.204 32.600 -0.004 0.000 1.385 140 M HN 0.241 nan 8.290 nan 0.000 0.417 141 E N -1.546 118.659 120.200 0.009 0.000 2.042 141 E HA -0.086 4.263 4.350 -0.002 0.000 0.189 141 E C 1.860 178.494 176.600 0.058 0.000 0.974 141 E CA 1.213 57.628 56.400 0.024 0.000 0.806 141 E CB -0.013 29.692 29.700 0.007 0.000 0.769 141 E HN 0.282 nan 8.360 nan 0.000 0.451 142 V N 2.025 121.981 119.914 0.070 0.000 2.358 142 V HA -0.212 3.906 4.120 -0.002 0.000 0.246 142 V C 1.497 177.702 176.094 0.186 0.000 1.047 142 V CA 1.666 64.069 62.300 0.172 0.000 1.035 142 V CB -0.429 31.489 31.823 0.159 0.000 0.658 142 V HN 0.243 nan 8.190 nan 0.000 0.452 143 N N -1.293 117.410 118.700 0.004 0.000 2.415 143 N HA 0.029 4.768 4.740 -0.002 0.000 0.176 143 N C 1.252 176.502 175.510 -0.433 0.000 1.042 143 N CA 0.921 53.834 53.050 -0.228 0.000 0.902 143 N CB 0.173 38.518 38.487 -0.238 0.000 0.986 143 N HN 0.600 nan 8.380 nan 0.000 0.447 144 F N -0.538 119.243 119.950 -0.282 0.000 2.577 144 F HA 0.280 4.806 4.527 -0.002 0.000 0.282 144 F C 1.393 177.160 175.800 -0.055 0.000 0.957 144 F CA -0.089 57.770 58.000 -0.236 0.000 1.168 144 F CB -0.244 38.642 39.000 -0.191 0.000 0.958 144 F HN -0.266 nan 8.300 nan 0.000 0.702 145 L N 1.267 122.304 121.223 -0.309 0.000 1.994 145 L HA -0.147 4.191 4.340 -0.002 0.000 0.208 145 L C 2.884 179.645 176.870 -0.182 0.000 1.071 145 L CA 2.388 57.010 54.840 -0.363 0.000 0.745 145 L CB -1.802 40.186 42.059 -0.118 0.000 0.892 145 L HN 0.490 nan 8.230 nan 0.000 0.431 146 S N -0.996 114.726 115.700 0.037 0.000 2.359 146 S HA -0.274 4.195 4.470 -0.002 0.000 0.224 146 S C 2.121 176.827 174.600 0.177 0.000 1.035 146 S CA 1.190 59.476 58.200 0.143 0.000 1.018 146 S CB -0.963 62.423 63.200 0.310 0.000 0.876 146 S HN 0.357 nan 8.310 nan 0.000 0.448 147 Y N 2.096 122.388 120.300 -0.014 0.000 2.151 147 Y HA -0.083 4.465 4.550 -0.002 0.000 0.284 147 Y C 2.779 178.735 175.900 0.093 0.000 1.166 147 Y CA 0.743 58.871 58.100 0.046 0.000 1.163 147 Y CB -1.019 37.471 38.460 0.049 0.000 0.974 147 Y HN 0.174 nan 8.280 nan 0.000 0.511 148 V N -1.459 118.458 119.914 0.005 0.000 2.626 148 V HA -0.199 3.920 4.120 -0.002 0.000 0.252 148 V C 2.129 178.196 176.094 -0.046 0.000 1.067 148 V CA 1.193 63.400 62.300 -0.155 0.000 1.081 148 V CB -0.745 30.641 31.823 -0.728 0.000 0.686 148 V HN 0.217 nan 8.190 nan 0.000 0.468 149 V N -0.112 119.781 119.914 -0.036 0.000 2.346 149 V HA -0.163 3.956 4.120 -0.002 0.000 0.244 149 V C 2.285 178.398 176.094 0.031 0.000 1.037 149 V CA 1.588 63.882 62.300 -0.010 0.000 1.029 149 V CB -0.437 31.375 31.823 -0.019 0.000 0.663 149 V HN 0.426 nan 8.190 nan 0.000 0.454 150 L N -0.174 121.078 121.223 0.049 0.000 2.042 150 L HA -0.211 4.128 4.340 -0.002 0.000 0.210 150 L C 2.604 179.530 176.870 0.093 0.000 1.076 150 L CA 2.047 56.923 54.840 0.061 0.000 0.749 150 L CB -1.271 40.811 42.059 0.038 0.000 0.893 150 L HN 0.336 nan 8.230 nan 0.000 0.432 151 T N -0.499 114.148 114.554 0.155 0.000 2.737 151 T HA -0.137 4.212 4.350 -0.002 0.000 0.265 151 T C 2.060 176.857 174.700 0.161 0.000 1.038 151 T CA 1.188 63.418 62.100 0.217 0.000 1.144 151 T CB -0.176 68.948 68.868 0.426 0.000 0.866 151 T HN 0.039 nan 8.240 nan 0.000 0.434 152 V N 1.476 121.466 119.914 0.125 0.000 2.332 152 V HA -0.163 3.956 4.120 -0.002 0.000 0.248 152 V C 2.544 178.672 176.094 0.057 0.000 1.055 152 V CA 1.855 64.209 62.300 0.090 0.000 1.038 152 V CB -0.775 31.081 31.823 0.056 0.000 0.651 152 V HN 0.542 nan 8.190 nan 0.000 0.450 153 A N -1.493 121.351 122.820 0.041 0.000 2.251 153 A HA 0.527 4.845 4.320 -0.002 0.000 0.209 153 A C 1.828 179.415 177.584 0.006 0.000 1.187 153 A CA 0.929 52.974 52.037 0.014 0.000 0.823 153 A CB -0.140 18.860 19.000 -0.002 0.000 0.846 153 A HN 0.537 nan 8.150 nan 0.000 0.486 154 A N -1.377 121.460 122.820 0.029 0.000 2.419 154 A HA 0.415 4.734 4.320 -0.002 0.000 0.233 154 A C 1.553 179.147 177.584 0.017 0.000 1.217 154 A CA 0.253 52.301 52.037 0.018 0.000 0.944 154 A CB -0.199 18.824 19.000 0.038 0.000 1.025 154 A HN 0.369 nan 8.150 nan 0.000 0.524 155 L N 0.825 122.065 121.223 0.029 0.000 2.027 155 L HA 0.022 4.361 4.340 -0.002 0.000 0.206 155 L C -0.856 175.998 176.870 -0.028 0.000 1.074 155 L CA 2.273 57.119 54.840 0.011 0.000 0.745 155 L CB -0.943 41.135 42.059 0.032 0.000 0.898 155 L HN 0.124 nan 8.230 nan 0.000 0.433 156 P HA -0.227 nan 4.420 nan 0.000 0.214 156 P C 1.968 179.243 177.300 -0.041 0.000 1.169 156 P CA 1.979 65.058 63.100 -0.035 0.000 0.908 156 P CB -0.101 31.582 31.700 -0.029 0.000 0.791 157 M N -2.063 117.513 119.600 -0.039 0.000 2.296 157 M HA -0.099 4.379 4.480 -0.002 0.000 0.265 157 M C 1.915 178.191 176.300 -0.041 0.000 1.064 157 M CA 1.388 56.662 55.300 -0.044 0.000 1.109 157 M CB -0.582 31.988 32.600 -0.050 0.000 1.396 157 M HN -0.072 nan 8.290 nan 0.000 0.430 158 L N -0.750 120.451 121.223 -0.037 0.000 2.270 158 L HA -0.097 4.242 4.340 -0.002 0.000 0.210 158 L C 2.284 179.120 176.870 -0.056 0.000 1.104 158 L CA 0.729 55.548 54.840 -0.035 0.000 0.804 158 L CB -0.322 41.726 42.059 -0.017 0.000 0.937 158 L HN 0.203 nan 8.230 nan 0.000 0.450 159 K N -0.173 120.183 120.400 -0.074 0.000 1.984 159 K HA -0.232 4.086 4.320 -0.002 0.000 0.209 159 K C 2.134 178.695 176.600 -0.064 0.000 1.046 159 K CA 1.372 57.605 56.287 -0.092 0.000 0.934 159 K CB -0.132 32.308 32.500 -0.100 0.000 0.717 159 K HN 0.012 nan 8.250 nan 0.000 0.438 160 Q N 1.010 120.778 119.800 -0.053 0.000 2.152 160 Q HA -0.138 4.201 4.340 -0.002 0.000 0.206 160 Q C 1.602 177.579 176.000 -0.038 0.000 0.985 160 Q CA 2.187 57.964 55.803 -0.043 0.000 0.863 160 Q CB -0.134 28.580 28.738 -0.041 0.000 0.904 160 Q HN 0.317 nan 8.270 nan 0.000 0.422 161 S N -0.908 114.770 115.700 -0.037 0.000 2.597 161 S HA 0.112 4.581 4.470 -0.002 0.000 0.224 161 S C 0.067 174.653 174.600 -0.024 0.000 0.955 161 S CA -0.072 58.110 58.200 -0.029 0.000 0.933 161 S CB -0.220 62.962 63.200 -0.030 0.000 0.788 161 S HN 0.387 nan 8.310 nan 0.000 0.488 162 N N 2.122 120.804 118.700 -0.030 0.000 2.702 162 N HA -0.128 4.611 4.740 -0.002 0.000 0.261 162 N C 0.482 175.984 175.510 -0.013 0.000 0.965 162 N CA 1.049 54.084 53.050 -0.026 0.000 0.795 162 N CB -1.377 37.099 38.487 -0.018 0.000 0.909 162 N HN 0.750 nan 8.380 nan 0.000 0.546 163 G N -1.281 107.511 108.800 -0.013 0.000 2.773 163 G HA2 0.657 4.616 3.960 -0.002 0.000 0.186 163 G HA3 0.657 4.616 3.960 -0.002 0.000 0.186 163 G C -0.217 174.689 174.900 0.011 0.000 1.411 163 G CA -0.102 44.998 45.100 0.001 0.000 1.054 163 G HN 0.263 nan 8.290 nan 0.000 0.579 164 S N -1.588 114.123 115.700 0.017 0.000 2.661 164 S HA 0.682 5.150 4.470 -0.002 0.000 0.285 164 S C -1.083 173.535 174.600 0.031 0.000 1.138 164 S CA -0.353 57.861 58.200 0.025 0.000 0.855 164 S CB 1.770 64.978 63.200 0.014 0.000 1.136 164 S HN 0.439 nan 8.310 nan 0.000 0.484 165 I N 1.469 122.058 120.570 0.032 0.000 2.534 165 I HA 0.401 4.570 4.170 -0.002 0.000 0.288 165 I C -1.376 174.717 176.117 -0.040 0.000 1.077 165 I CA -0.762 60.547 61.300 0.015 0.000 1.051 165 I CB 2.025 40.068 38.000 0.072 0.000 1.234 165 I HN 0.237 nan 8.210 nan 0.000 0.425 166 V N 6.980 126.853 119.914 -0.069 0.000 2.313 166 V HA 0.317 4.436 4.120 -0.002 0.000 0.278 166 V C -0.044 175.976 176.094 -0.125 0.000 1.017 166 V CA -0.676 61.569 62.300 -0.091 0.000 0.823 166 V CB 1.583 33.362 31.823 -0.074 0.000 1.010 166 V HN 0.401 nan 8.190 nan 0.000 0.443 167 V N 5.884 125.704 119.914 -0.158 0.000 2.364 167 V HA 0.316 4.435 4.120 -0.002 0.000 0.272 167 V C 0.206 176.268 176.094 -0.052 0.000 1.036 167 V CA -0.576 61.639 62.300 -0.141 0.000 0.880 167 V CB 1.661 33.284 31.823 -0.333 0.000 0.991 167 V HN 0.599 nan 8.190 nan 0.000 0.460 168 V N 4.873 124.803 119.914 0.027 0.000 2.455 168 V HA 0.407 4.526 4.120 -0.002 0.000 0.273 168 V C 0.528 176.629 176.094 0.011 0.000 1.045 168 V CA 0.560 62.870 62.300 0.017 0.000 0.976 168 V CB 1.034 32.876 31.823 0.031 0.000 0.993 168 V HN 0.965 nan 8.190 nan 0.000 0.475 169 S N 3.427 119.124 115.700 -0.005 0.000 2.998 169 S HA 0.886 5.355 4.470 -0.002 0.000 0.307 169 S C -0.384 174.245 174.600 0.049 0.000 1.063 169 S CA -0.223 57.967 58.200 -0.017 0.000 0.895 169 S CB 2.021 65.197 63.200 -0.041 0.000 1.362 169 S HN 0.812 nan 8.310 nan 0.000 0.657 170 S N -0.234 115.508 115.700 0.069 0.000 2.615 170 S HA 0.432 4.901 4.470 -0.002 0.000 0.269 170 S C 0.501 175.176 174.600 0.126 0.000 1.161 170 S CA -0.799 57.483 58.200 0.137 0.000 0.817 170 S CB 0.697 64.064 63.200 0.278 0.000 1.131 170 S HN 0.577 nan 8.310 nan 0.000 0.467 171 L N 0.789 122.093 121.223 0.134 0.000 2.191 171 L HA -0.109 4.230 4.340 -0.002 0.000 0.212 171 L C 2.394 179.436 176.870 0.287 0.000 1.103 171 L CA 1.603 56.545 54.840 0.169 0.000 0.769 171 L CB -0.529 41.626 42.059 0.160 0.000 0.908 171 L HN 0.951 nan 8.230 nan 0.000 0.438 172 A N -0.633 122.379 122.820 0.320 0.000 2.239 172 A HA 0.056 4.374 4.320 -0.002 0.000 0.209 172 A C 1.886 179.716 177.584 0.411 0.000 1.171 172 A CA 1.090 53.394 52.037 0.445 0.000 0.768 172 A CB -0.517 18.739 19.000 0.427 0.000 0.790 172 A HN 0.434 nan 8.150 nan 0.000 0.478 173 G N -1.848 107.064 108.800 0.185 0.000 3.324 173 G HA2 0.236 4.195 3.960 -0.002 0.000 0.251 173 G HA3 0.236 4.195 3.960 -0.002 0.000 0.251 173 G C 1.199 175.686 174.900 -0.688 0.000 1.072 173 G CA 0.014 45.052 45.100 -0.103 0.000 0.787 173 G HN 0.219 nan 8.290 nan 0.000 0.537 174 K N -0.273 119.935 120.400 -0.319 0.000 2.424 174 K HA 0.246 4.565 4.320 -0.002 0.000 0.200 174 K C 0.641 177.200 176.600 -0.069 0.000 1.279 174 K CA 0.532 56.623 56.287 -0.327 0.000 0.918 174 K CB 0.931 33.360 32.500 -0.118 0.000 1.287 174 K HN 0.292 nan 8.250 nan 0.000 0.502 175 V N -1.481 118.496 119.914 0.104 0.000 3.001 175 V HA 0.822 4.941 4.120 -0.002 0.000 0.314 175 V C -0.765 175.371 176.094 0.070 0.000 1.099 175 V CA -1.360 60.983 62.300 0.071 0.000 0.989 175 V CB 1.701 33.462 31.823 -0.105 0.000 1.040 175 V HN 0.084 nan 8.190 nan 0.000 0.434 176 A N 2.718 125.489 122.820 -0.081 0.000 2.302 176 A HA 0.746 5.065 4.320 -0.002 0.000 0.295 176 A C -0.912 176.508 177.584 -0.273 0.000 1.235 176 A CA -0.178 51.803 52.037 -0.095 0.000 0.876 176 A CB -0.468 18.473 19.000 -0.098 0.000 1.133 176 A HN 0.911 nan 8.150 nan 0.000 0.533 177 Y N 2.156 122.494 120.300 0.064 0.000 2.524 177 Y HA 0.535 5.083 4.550 -0.003 0.000 0.344 177 Y C -1.998 173.921 175.900 0.032 0.000 1.012 177 Y CA -2.031 56.094 58.100 0.042 0.000 1.068 177 Y CB 2.028 40.514 38.460 0.043 0.000 1.249 177 Y HN 0.529 nan 8.280 nan 0.000 0.468 178 P HA 0.394 nan 4.420 nan 0.000 0.286 178 P C -0.506 176.857 177.300 0.105 0.000 1.261 178 P CA -0.348 62.825 63.100 0.121 0.000 0.821 178 P CB 0.914 32.670 31.700 0.093 0.000 1.013 179 M N -0.701 118.955 119.600 0.093 0.000 2.990 179 M HA -0.170 4.308 4.480 -0.002 0.000 0.206 179 M C 0.165 176.512 176.300 0.079 0.000 0.594 179 M CA 0.942 56.288 55.300 0.076 0.000 0.787 179 M CB -2.215 30.407 32.600 0.038 0.000 2.812 179 M HN 0.233 nan 8.290 nan 0.000 0.300 180 V N -3.617 116.362 119.914 0.108 0.000 2.841 180 V HA 0.761 4.880 4.120 -0.002 0.000 0.363 180 V C 1.260 177.481 176.094 0.211 0.000 1.330 180 V CA 0.220 62.598 62.300 0.130 0.000 1.207 180 V CB 0.158 32.016 31.823 0.058 0.000 1.318 180 V HN 0.343 nan 8.190 nan 0.000 0.603 181 A N 1.649 124.572 122.820 0.172 0.000 1.841 181 A HA 0.168 4.487 4.320 -0.002 0.000 0.214 181 A C 2.446 180.085 177.584 0.092 0.000 1.195 181 A CA 2.312 54.407 52.037 0.096 0.000 0.611 181 A CB -0.919 18.095 19.000 0.022 0.000 0.835 181 A HN 1.213 nan 8.150 nan 0.000 0.443 182 A N -1.339 121.573 122.820 0.153 0.000 1.892 182 A HA -0.225 4.094 4.320 -0.002 0.000 0.218 182 A C 2.201 179.840 177.584 0.092 0.000 1.188 182 A CA 1.956 54.052 52.037 0.099 0.000 0.631 182 A CB -1.093 17.997 19.000 0.150 0.000 0.822 182 A HN 0.852 nan 8.150 nan 0.000 0.447 183 Y N 1.013 121.357 120.300 0.073 0.000 2.165 183 Y HA -0.226 4.323 4.550 -0.002 0.000 0.286 183 Y C 2.733 178.666 175.900 0.056 0.000 1.155 183 Y CA 2.024 60.160 58.100 0.059 0.000 1.164 183 Y CB -0.283 38.239 38.460 0.104 0.000 0.978 183 Y HN 0.302 nan 8.280 nan 0.000 0.513 184 S N 0.344 116.236 115.700 0.319 0.000 2.368 184 S HA -0.206 4.263 4.470 -0.002 0.000 0.225 184 S C 2.224 176.915 174.600 0.152 0.000 1.030 184 S CA 1.049 59.416 58.200 0.278 0.000 0.999 184 S CB -0.758 62.595 63.200 0.256 0.000 0.844 184 S HN 0.661 nan 8.310 nan 0.000 0.459 185 A N 1.678 124.504 122.820 0.009 0.000 1.933 185 A HA -0.111 4.208 4.320 -0.002 0.000 0.218 185 A C 2.351 179.876 177.584 -0.097 0.000 1.175 185 A CA 1.984 53.976 52.037 -0.076 0.000 0.628 185 A CB -0.860 18.061 19.000 -0.131 0.000 0.814 185 A HN 0.628 nan 8.150 nan 0.000 0.444 186 S N -0.509 115.109 115.700 -0.136 0.000 2.371 186 S HA -0.111 4.358 4.470 -0.002 0.000 0.224 186 S C 1.849 176.329 174.600 -0.199 0.000 1.029 186 S CA 1.202 59.283 58.200 -0.198 0.000 0.978 186 S CB -0.213 62.871 63.200 -0.193 0.000 0.833 186 S HN 0.373 nan 8.310 nan 0.000 0.466 187 K N 0.977 121.260 120.400 -0.194 0.000 2.097 187 K HA 0.149 4.468 4.320 -0.002 0.000 0.205 187 K C 1.660 178.222 176.600 -0.062 0.000 1.050 187 K CA 0.951 57.138 56.287 -0.167 0.000 0.938 187 K CB -0.924 31.461 32.500 -0.191 0.000 0.718 187 K HN 0.505 nan 8.250 nan 0.000 0.442 188 F N 1.267 121.138 119.950 -0.132 0.000 2.102 188 F HA -0.218 4.308 4.527 -0.002 0.000 0.298 188 F C 2.393 178.109 175.800 -0.140 0.000 1.105 188 F CA 1.360 59.298 58.000 -0.102 0.000 1.239 188 F CB -0.354 38.588 39.000 -0.098 0.000 0.991 188 F HN 0.025 nan 8.300 nan 0.000 0.474 189 A N 0.073 122.833 122.820 -0.099 0.000 1.940 189 A HA -0.168 4.151 4.320 -0.002 0.000 0.219 189 A C 2.183 179.656 177.584 -0.185 0.000 1.176 189 A CA 1.401 53.206 52.037 -0.387 0.000 0.631 189 A CB -1.106 17.267 19.000 -1.045 0.000 0.814 189 A HN 0.413 nan 8.150 nan 0.000 0.446 190 L N -0.532 120.692 121.223 0.003 0.000 2.043 190 L HA -0.239 4.100 4.340 -0.002 0.000 0.212 190 L C 2.495 179.577 176.870 0.353 0.000 1.075 190 L CA 1.812 56.861 54.840 0.348 0.000 0.752 190 L CB -0.504 41.631 42.059 0.128 0.000 0.891 190 L HN 0.426 nan 8.230 nan 0.000 0.432 191 D N -0.168 120.301 120.400 0.115 0.000 2.084 191 D HA -0.128 4.511 4.640 -0.002 0.000 0.196 191 D C 2.068 178.424 176.300 0.093 0.000 0.985 191 D CA 1.495 55.534 54.000 0.066 0.000 0.826 191 D CB -0.177 40.572 40.800 -0.085 0.000 0.978 191 D HN 0.219 nan 8.370 nan 0.000 0.456 192 G N -0.069 108.774 108.800 0.073 0.000 2.459 192 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.217 192 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.217 192 G C 1.721 176.679 174.900 0.096 0.000 1.183 192 G CA 0.852 45.992 45.100 0.066 0.000 0.776 192 G HN 0.380 nan 8.290 nan 0.000 0.552 193 F N 0.448 120.413 119.950 0.025 0.000 2.026 193 F HA -0.005 4.521 4.527 -0.002 0.000 0.296 193 F C 2.421 178.152 175.800 -0.116 0.000 1.133 193 F CA 1.761 59.742 58.000 -0.032 0.000 1.188 193 F CB -0.159 38.877 39.000 0.061 0.000 0.968 193 F HN 0.117 nan 8.300 nan 0.000 0.476 194 F N 0.054 120.026 119.950 0.036 0.000 2.259 194 F HA -0.120 4.406 4.527 -0.002 0.000 0.298 194 F C 2.578 178.274 175.800 -0.173 0.000 1.088 194 F CA 1.299 59.227 58.000 -0.119 0.000 1.358 194 F CB -0.828 38.225 39.000 0.088 0.000 1.040 194 F HN -0.112 nan 8.300 nan 0.000 0.505 195 S N -1.024 114.709 115.700 0.056 0.000 2.423 195 S HA -0.173 4.296 4.470 -0.002 0.000 0.231 195 S C 2.225 176.764 174.600 -0.102 0.000 1.014 195 S CA 1.182 59.374 58.200 -0.013 0.000 0.965 195 S CB -0.364 62.841 63.200 0.008 0.000 0.785 195 S HN 0.379 nan 8.310 nan 0.000 0.495 196 S N 2.055 117.653 115.700 -0.171 0.000 2.377 196 S HA -0.014 4.455 4.470 -0.002 0.000 0.223 196 S C 1.951 176.354 174.600 -0.328 0.000 1.030 196 S CA 1.008 59.080 58.200 -0.214 0.000 0.970 196 S CB -0.450 62.629 63.200 -0.201 0.000 0.830 196 S HN 0.636 nan 8.310 nan 0.000 0.473 197 I N -0.229 120.021 120.570 -0.533 0.000 2.394 197 I HA -0.013 4.156 4.170 -0.002 0.000 0.251 197 I C 2.540 178.244 176.117 -0.689 0.000 1.136 197 I CA 1.213 62.087 61.300 -0.710 0.000 1.425 197 I CB -0.580 36.840 38.000 -0.968 0.000 1.079 197 I HN 0.201 nan 8.210 nan 0.000 0.425 198 R N 1.812 122.072 120.500 -0.398 0.000 2.094 198 R HA -0.194 4.145 4.340 -0.002 0.000 0.239 198 R C 2.277 178.493 176.300 -0.141 0.000 1.137 198 R CA 1.851 57.830 56.100 -0.200 0.000 0.943 198 R CB -0.135 30.127 30.300 -0.064 0.000 0.850 198 R HN 0.322 nan 8.270 nan 0.000 0.433 199 K N 0.820 121.138 120.400 -0.137 0.000 2.044 199 K HA -0.197 4.122 4.320 -0.002 0.000 0.210 199 K C 1.984 178.535 176.600 -0.083 0.000 1.049 199 K CA 1.863 58.098 56.287 -0.087 0.000 0.927 199 K CB -0.356 32.093 32.500 -0.084 0.000 0.713 199 K HN 0.476 nan 8.250 nan 0.000 0.443 200 E N -0.436 119.665 120.200 -0.165 0.000 2.110 200 E HA -0.161 4.188 4.350 -0.002 0.000 0.193 200 E C 1.947 178.585 176.600 0.063 0.000 0.988 200 E CA 0.896 57.234 56.400 -0.103 0.000 0.804 200 E CB -0.131 29.457 29.700 -0.187 0.000 0.745 200 E HN 0.299 nan 8.360 nan 0.000 0.458 201 Y N 0.130 120.409 120.300 -0.035 0.000 2.373 201 Y HA -0.029 4.519 4.550 -0.002 0.000 0.293 201 Y C 2.535 178.427 175.900 -0.014 0.000 1.129 201 Y CA 0.309 58.397 58.100 -0.020 0.000 1.226 201 Y CB -0.640 37.812 38.460 -0.013 0.000 1.000 201 Y HN -0.045 nan 8.280 nan 0.000 0.549 202 S N -0.477 115.304 115.700 0.135 0.000 2.453 202 S HA -0.060 4.409 4.470 -0.002 0.000 0.231 202 S C 1.936 176.567 174.600 0.051 0.000 1.005 202 S CA 1.115 59.359 58.200 0.074 0.000 0.949 202 S CB -0.342 62.882 63.200 0.039 0.000 0.774 202 S HN 0.354 nan 8.310 nan 0.000 0.510 203 V N -0.625 119.320 119.914 0.051 0.000 3.612 203 V HA 0.331 4.450 4.120 -0.002 0.000 0.268 203 V C 1.392 177.509 176.094 0.039 0.000 1.365 203 V CA 0.865 63.185 62.300 0.033 0.000 1.044 203 V CB 0.188 32.022 31.823 0.018 0.000 0.820 203 V HN 0.436 nan 8.190 nan 0.000 0.444 204 S N 0.061 115.798 115.700 0.062 0.000 2.575 204 S HA 0.269 4.738 4.470 -0.002 0.000 0.215 204 S C 1.062 175.683 174.600 0.036 0.000 0.966 204 S CA 0.212 58.444 58.200 0.053 0.000 0.911 204 S CB -0.409 62.840 63.200 0.080 0.000 0.780 204 S HN 0.649 nan 8.310 nan 0.000 0.514 205 R N -0.146 120.378 120.500 0.040 0.000 3.651 205 R HA -0.103 4.236 4.340 -0.002 0.000 0.292 205 R C -0.972 175.325 176.300 -0.006 0.000 1.161 205 R CA 0.560 56.672 56.100 0.019 0.000 0.787 205 R CB -2.517 27.788 30.300 0.008 0.000 1.249 205 R HN 0.394 nan 8.270 nan 0.000 0.476 206 V N 1.648 121.553 119.914 -0.014 0.000 2.470 206 V HA 0.014 4.133 4.120 -0.002 0.000 0.276 206 V C 1.132 177.174 176.094 -0.087 0.000 1.040 206 V CA -0.015 62.210 62.300 -0.125 0.000 1.008 206 V CB 1.317 32.914 31.823 -0.376 0.000 0.990 206 V HN 0.192 nan 8.190 nan 0.000 0.477 207 N N 5.008 123.657 118.700 -0.085 0.000 3.052 207 N HA 0.145 4.883 4.740 -0.002 0.000 0.302 207 N C -0.778 174.705 175.510 -0.045 0.000 1.332 207 N CA 0.046 53.072 53.050 -0.040 0.000 1.129 207 N CB 0.161 38.631 38.487 -0.028 0.000 1.436 207 N HN 0.440 nan 8.380 nan 0.000 0.536 208 V N 0.861 120.742 119.914 -0.055 0.000 2.495 208 V HA 0.382 4.501 4.120 -0.002 0.000 0.298 208 V C 0.156 176.298 176.094 0.081 0.000 1.031 208 V CA -1.039 61.251 62.300 -0.016 0.000 0.871 208 V CB 1.471 33.242 31.823 -0.087 0.000 0.988 208 V HN 0.467 nan 8.190 nan 0.000 0.432 209 S N 6.227 121.966 115.700 0.065 0.000 2.513 209 S HA 0.678 5.147 4.470 -0.002 0.000 0.276 209 S C -0.619 174.032 174.600 0.086 0.000 1.254 209 S CA -0.489 57.754 58.200 0.070 0.000 1.053 209 S CB 0.493 63.715 63.200 0.035 0.000 0.958 209 S HN 0.512 nan 8.310 nan 0.000 0.491 210 I N 3.190 123.816 120.570 0.093 0.000 2.377 210 I HA 0.332 4.501 4.170 -0.002 0.000 0.293 210 I C -0.217 175.910 176.117 0.018 0.000 0.987 210 I CA -0.442 60.906 61.300 0.080 0.000 1.185 210 I CB 2.132 40.212 38.000 0.134 0.000 1.341 210 I HN 0.616 nan 8.210 nan 0.000 0.455 211 T N 7.070 121.611 114.554 -0.023 0.000 2.892 211 T HA 0.359 4.708 4.350 -0.002 0.000 0.311 211 T C -0.639 174.010 174.700 -0.084 0.000 1.033 211 T CA -0.339 61.725 62.100 -0.059 0.000 0.991 211 T CB 0.971 69.796 68.868 -0.070 0.000 0.981 211 T HN 0.217 nan 8.240 nan 0.000 0.457 212 L N 4.199 125.374 121.223 -0.080 0.000 2.265 212 L HA 0.498 4.837 4.340 -0.002 0.000 0.288 212 L C -0.503 176.310 176.870 -0.094 0.000 1.058 212 L CA -0.336 54.458 54.840 -0.077 0.000 0.809 212 L CB 0.179 42.215 42.059 -0.038 0.000 1.179 212 L HN 0.719 nan 8.230 nan 0.000 0.429 213 C N 5.569 124.824 119.300 -0.075 0.000 2.170 213 C HA 0.311 4.770 4.460 -0.002 0.000 0.339 213 C C 0.294 175.283 174.990 -0.002 0.000 1.056 213 C CA -1.191 57.788 59.018 -0.066 0.000 1.535 213 C CB -0.595 27.102 27.740 -0.073 0.000 1.785 213 C HN 0.533 nan 8.230 nan 0.000 0.440 214 V N 5.386 125.328 119.914 0.047 0.000 2.393 214 V HA 0.032 4.151 4.120 -0.002 0.000 0.257 214 V C 0.515 176.698 176.094 0.149 0.000 1.040 214 V CA 0.762 63.140 62.300 0.129 0.000 1.097 214 V CB -0.754 31.232 31.823 0.272 0.000 1.101 214 V HN 0.642 nan 8.190 nan 0.000 0.479 215 L N 3.940 125.231 121.223 0.112 0.000 2.399 215 L HA 0.730 5.069 4.340 -0.002 0.000 0.265 215 L C 1.068 178.006 176.870 0.113 0.000 1.089 215 L CA -0.141 54.777 54.840 0.131 0.000 0.802 215 L CB 1.121 43.237 42.059 0.095 0.000 1.180 215 L HN 0.639 nan 8.230 nan 0.000 0.454 216 G N 0.409 109.279 108.800 0.117 0.000 2.795 216 G HA2 0.456 4.414 3.960 -0.002 0.000 0.267 216 G HA3 0.456 4.414 3.960 -0.002 0.000 0.267 216 G C -0.924 173.995 174.900 0.032 0.000 1.362 216 G CA -0.776 44.349 45.100 0.041 0.000 1.048 216 G HN 0.373 nan 8.290 nan 0.000 0.547 217 L N 0.113 121.322 121.223 -0.023 0.000 2.514 217 L HA 0.306 4.645 4.340 -0.002 0.000 0.280 217 L C -0.334 176.549 176.870 0.022 0.000 1.223 217 L CA 0.175 54.999 54.840 -0.028 0.000 0.864 217 L CB 0.048 42.069 42.059 -0.064 0.000 1.118 217 L HN 0.215 nan 8.230 nan 0.000 0.494 218 I N 3.462 124.043 120.570 0.019 0.000 2.828 218 I HA 0.249 4.418 4.170 -0.002 0.000 0.302 218 I C 0.048 176.174 176.117 0.015 0.000 1.101 218 I CA -0.591 60.733 61.300 0.040 0.000 1.031 218 I CB 1.654 39.675 38.000 0.036 0.000 1.231 218 I HN 0.664 nan 8.210 nan 0.000 0.427 219 D N 1.202 121.615 120.400 0.021 0.000 2.323 219 D HA -0.054 4.585 4.640 -0.002 0.000 0.239 219 D C 0.676 176.975 176.300 -0.001 0.000 1.129 219 D CA -0.081 53.924 54.000 0.008 0.000 0.865 219 D CB -0.493 40.316 40.800 0.015 0.000 0.913 219 D HN 0.623 nan 8.370 nan 0.000 0.517 220 T N -2.614 111.936 114.554 -0.005 0.000 2.932 220 T HA -0.057 4.292 4.350 -0.002 0.000 0.312 220 T C 1.108 175.800 174.700 -0.013 0.000 1.071 220 T CA -0.489 61.603 62.100 -0.014 0.000 1.128 220 T CB 1.773 70.632 68.868 -0.015 0.000 0.984 220 T HN 0.021 nan 8.240 nan 0.000 0.549 221 E N 1.718 121.909 120.200 -0.016 0.000 2.118 221 E HA -0.172 4.177 4.350 -0.002 0.000 0.195 221 E C 1.851 178.444 176.600 -0.012 0.000 0.992 221 E CA 2.026 58.418 56.400 -0.013 0.000 0.804 221 E CB -0.745 28.946 29.700 -0.014 0.000 0.741 221 E HN 0.883 nan 8.360 nan 0.000 0.458 222 T N 0.703 115.251 114.554 -0.010 0.000 2.737 222 T HA -0.054 4.295 4.350 -0.002 0.000 0.265 222 T C 1.913 176.605 174.700 -0.013 0.000 1.038 222 T CA 1.656 63.752 62.100 -0.005 0.000 1.144 222 T CB -0.308 68.564 68.868 0.007 0.000 0.866 222 T HN 0.329 nan 8.240 nan 0.000 0.434 223 A N 1.465 124.275 122.820 -0.017 0.000 1.969 223 A HA 0.044 4.362 4.320 -0.002 0.000 0.218 223 A C 2.281 179.842 177.584 -0.038 0.000 1.169 223 A CA 1.063 53.081 52.037 -0.033 0.000 0.635 223 A CB -0.459 18.523 19.000 -0.030 0.000 0.810 223 A HN 0.341 nan 8.150 nan 0.000 0.445 224 M N -0.972 118.611 119.600 -0.027 0.000 2.388 224 M HA 0.020 4.499 4.480 -0.002 0.000 0.265 224 M C 1.996 178.281 176.300 -0.025 0.000 1.088 224 M CA 1.149 56.434 55.300 -0.026 0.000 1.134 224 M CB -0.745 31.844 32.600 -0.018 0.000 1.384 224 M HN 0.442 nan 8.290 nan 0.000 0.447 225 K N 0.685 121.071 120.400 -0.022 0.000 2.103 225 K HA -0.008 4.311 4.320 -0.002 0.000 0.204 225 K C 1.874 178.459 176.600 -0.025 0.000 1.052 225 K CA 1.225 57.500 56.287 -0.020 0.000 0.945 225 K CB 0.129 32.620 32.500 -0.016 0.000 0.722 225 K HN 0.234 nan 8.250 nan 0.000 0.443 226 A N 0.188 122.989 122.820 -0.032 0.000 2.072 226 A HA 0.087 4.406 4.320 -0.002 0.000 0.216 226 A C 1.767 179.324 177.584 -0.046 0.000 1.156 226 A CA 1.243 53.256 52.037 -0.039 0.000 0.701 226 A CB -0.081 18.890 19.000 -0.048 0.000 0.816 226 A HN 0.239 nan 8.150 nan 0.000 0.458 227 V N 0.142 120.028 119.914 -0.047 0.000 3.271 227 V HA 0.164 4.283 4.120 -0.002 0.000 0.327 227 V C 1.959 178.030 176.094 -0.039 0.000 1.389 227 V CA 1.193 63.462 62.300 -0.051 0.000 1.156 227 V CB -0.915 30.869 31.823 -0.066 0.000 1.103 227 V HN 0.462 nan 8.190 nan 0.000 0.453 228 S N 0.595 116.277 115.700 -0.031 0.000 2.343 228 S HA 0.129 4.597 4.470 -0.002 0.000 0.219 228 S C 1.385 175.971 174.600 -0.022 0.000 1.033 228 S CA 0.965 59.150 58.200 -0.024 0.000 1.014 228 S CB -0.460 62.728 63.200 -0.020 0.000 0.915 228 S HN 1.158 nan 8.310 nan 0.000 0.435 234 Q N 2.247 122.016 119.800 -0.052 0.000 2.255 234 Q HA 0.631 4.969 4.340 -0.002 0.000 0.280 234 Q C 0.649 176.620 176.000 -0.048 0.000 1.068 234 Q CA 0.770 56.546 55.803 -0.046 0.000 0.911 234 Q CB 1.236 29.943 28.738 -0.052 0.000 1.157 234 Q HN 1.309 nan 8.270 nan 0.000 0.380 235 A N 2.314 125.117 122.820 -0.028 0.000 2.271 235 A HA 0.765 5.084 4.320 -0.002 0.000 0.288 235 A C -0.533 177.057 177.584 0.010 0.000 1.094 235 A CA -0.099 51.932 52.037 -0.011 0.000 0.828 235 A CB 0.943 19.941 19.000 -0.004 0.000 1.091 235 A HN 0.715 nan 8.150 nan 0.000 0.493 236 A N 1.363 124.216 122.820 0.055 0.000 2.365 236 A HA 0.767 5.086 4.320 -0.002 0.000 0.318 236 A C -2.904 174.784 177.584 0.173 0.000 1.091 236 A CA -1.924 50.187 52.037 0.122 0.000 0.763 236 A CB 0.759 19.856 19.000 0.162 0.000 1.248 236 A HN 0.541 nan 8.150 nan 0.000 0.442 237 P HA -0.012 nan 4.420 nan 0.000 0.261 237 P C 0.619 177.960 177.300 0.068 0.000 1.183 237 P CA 0.171 63.336 63.100 0.108 0.000 0.761 237 P CB 0.558 32.327 31.700 0.114 0.000 0.785 238 K N 3.121 123.536 120.400 0.025 0.000 2.209 238 K HA -0.209 4.110 4.320 -0.002 0.000 0.204 238 K C 0.836 177.420 176.600 -0.027 0.000 1.048 238 K CA 1.596 57.870 56.287 -0.023 0.000 0.940 238 K CB -0.229 32.256 32.500 -0.025 0.000 0.729 238 K HN 0.211 nan 8.250 nan 0.000 0.451 239 E N 1.462 121.683 120.200 0.035 0.000 2.028 239 E HA -0.163 4.186 4.350 -0.002 0.000 0.191 239 E C 2.535 179.179 176.600 0.075 0.000 0.988 239 E CA 2.089 58.575 56.400 0.144 0.000 0.799 239 E CB -0.551 29.240 29.700 0.152 0.000 0.755 239 E HN 0.643 nan 8.360 nan 0.000 0.447 240 E N 0.459 120.665 120.200 0.010 0.000 2.265 240 E HA -0.153 4.195 4.350 -0.002 0.000 0.196 240 E C 2.027 178.390 176.600 -0.395 0.000 0.996 240 E CA 1.268 57.633 56.400 -0.059 0.000 0.832 240 E CB -1.221 28.559 29.700 0.133 0.000 0.756 240 E HN 0.343 nan 8.360 nan 0.000 0.491 241 C N -0.371 118.596 119.300 -0.555 0.000 2.543 241 C HA 0.363 4.822 4.460 -0.002 0.000 0.281 241 C C 3.136 177.848 174.990 -0.462 0.000 1.276 241 C CA 1.537 60.050 59.018 -0.841 0.000 1.700 241 C CB -0.819 26.566 27.740 -0.592 0.000 2.093 241 C HN 0.733 nan 8.230 nan 0.000 0.488 242 A N 0.228 122.882 122.820 -0.277 0.000 1.927 242 A HA -0.214 4.105 4.320 -0.002 0.000 0.220 242 A C 2.064 179.429 177.584 -0.365 0.000 1.185 242 A CA 2.248 54.161 52.037 -0.206 0.000 0.639 242 A CB -0.916 18.082 19.000 -0.005 0.000 0.820 242 A HN 0.655 nan 8.150 nan 0.000 0.451 243 L N -0.454 120.438 121.223 -0.552 0.000 1.976 243 L HA -0.134 4.205 4.340 -0.002 0.000 0.209 243 L C 2.345 178.968 176.870 -0.411 0.000 1.071 243 L CA 2.347 56.818 54.840 -0.615 0.000 0.746 243 L CB -0.649 41.103 42.059 -0.512 0.000 0.890 243 L HN 0.339 nan 8.230 nan 0.000 0.432 244 E N -0.108 119.885 120.200 -0.345 0.000 2.118 244 E HA -0.234 4.115 4.350 -0.002 0.000 0.195 244 E C 2.291 178.726 176.600 -0.276 0.000 0.992 244 E CA 1.712 57.950 56.400 -0.270 0.000 0.804 244 E CB -0.380 29.212 29.700 -0.181 0.000 0.741 244 E HN 0.584 nan 8.360 nan 0.000 0.458 245 I N 0.667 121.071 120.570 -0.278 0.000 2.099 245 I HA -0.310 3.859 4.170 -0.002 0.000 0.239 245 I C 2.421 178.404 176.117 -0.223 0.000 1.066 245 I CA 1.162 62.332 61.300 -0.217 0.000 1.324 245 I CB -0.394 37.497 38.000 -0.181 0.000 1.037 245 I HN 0.050 nan 8.210 nan 0.000 0.401 246 I N 1.054 121.476 120.570 -0.246 0.000 2.163 246 I HA -0.332 3.837 4.170 -0.002 0.000 0.243 246 I C 3.099 178.993 176.117 -0.371 0.000 1.085 246 I CA 1.933 63.097 61.300 -0.227 0.000 1.347 246 I CB -0.995 36.906 38.000 -0.165 0.000 1.044 246 I HN 0.216 nan 8.210 nan 0.000 0.408 247 K N 1.338 121.345 120.400 -0.655 0.000 2.044 247 K HA -0.139 4.180 4.320 -0.002 0.000 0.210 247 K C 2.260 178.591 176.600 -0.449 0.000 1.049 247 K CA 1.836 57.525 56.287 -0.998 0.000 0.927 247 K CB -2.086 29.818 32.500 -0.992 0.000 0.713 247 K HN 0.568 nan 8.250 nan 0.000 0.443 248 G N 0.411 109.031 108.800 -0.300 0.000 2.422 248 G HA2 0.001 3.959 3.960 -0.002 0.000 0.218 248 G HA3 0.001 3.959 3.960 -0.002 0.000 0.218 248 G C 1.928 176.747 174.900 -0.134 0.000 1.146 248 G CA 1.229 46.217 45.100 -0.186 0.000 0.769 248 G HN 0.742 nan 8.290 nan 0.000 0.547 249 G N 0.936 109.655 108.800 -0.134 0.000 2.394 249 G HA2 0.118 4.077 3.960 -0.002 0.000 0.215 249 G HA3 0.118 4.077 3.960 -0.002 0.000 0.215 249 G C 2.035 176.913 174.900 -0.037 0.000 1.165 249 G CA 1.421 46.475 45.100 -0.077 0.000 0.784 249 G HN 0.596 nan 8.290 nan 0.000 0.535 250 A N 0.934 123.734 122.820 -0.032 0.000 1.858 250 A HA 0.082 4.401 4.320 -0.002 0.000 0.216 250 A C 2.294 179.907 177.584 0.049 0.000 1.190 250 A CA 1.189 53.257 52.037 0.052 0.000 0.617 250 A CB -0.532 18.576 19.000 0.181 0.000 0.827 250 A HN 0.330 nan 8.150 nan 0.000 0.443 251 L N -1.480 119.756 121.223 0.022 0.000 2.633 251 L HA -0.058 4.281 4.340 -0.002 0.000 0.235 251 L C 0.774 177.648 176.870 0.007 0.000 1.163 251 L CA 0.617 55.473 54.840 0.027 0.000 0.859 251 L CB -0.440 41.623 42.059 0.007 0.000 0.973 251 L HN 0.422 nan 8.230 nan 0.000 0.451 252 R N -0.289 120.209 120.500 -0.004 0.000 3.641 252 R HA -0.190 4.149 4.340 -0.002 0.000 0.286 252 R C -0.163 176.129 176.300 -0.014 0.000 1.153 252 R CA 0.370 56.468 56.100 -0.003 0.000 0.775 252 R CB -1.996 28.312 30.300 0.013 0.000 1.215 252 R HN 0.536 nan 8.270 nan 0.000 0.474 253 Q N 0.606 120.383 119.800 -0.038 0.000 2.332 253 Q HA 0.024 4.363 4.340 -0.002 0.000 0.263 253 Q C 0.886 176.847 176.000 -0.064 0.000 0.979 253 Q CA -0.026 55.744 55.803 -0.054 0.000 0.885 253 Q CB 0.720 29.407 28.738 -0.084 0.000 1.218 253 Q HN 0.272 nan 8.270 nan 0.000 0.405 254 E N 1.528 121.695 120.200 -0.054 0.000 2.110 254 E HA -0.139 4.210 4.350 -0.002 0.000 0.193 254 E C -0.251 176.295 176.600 -0.090 0.000 0.988 254 E CA 1.068 57.440 56.400 -0.047 0.000 0.804 254 E CB 0.345 30.032 29.700 -0.021 0.000 0.745 254 E HN 0.526 nan 8.360 nan 0.000 0.458 255 E N -0.297 119.801 120.200 -0.170 0.000 2.356 255 E HA 0.364 4.712 4.350 -0.002 0.000 0.275 255 E C -1.530 174.758 176.600 -0.520 0.000 0.904 255 E CA -0.449 55.764 56.400 -0.312 0.000 0.757 255 E CB 3.105 32.622 29.700 -0.305 0.000 1.232 255 E HN -0.197 nan 8.360 nan 0.000 0.442 256 V N 3.197 122.807 119.914 -0.505 0.000 2.380 256 V HA 0.293 4.412 4.120 -0.002 0.000 0.286 256 V C -1.260 174.628 176.094 -0.343 0.000 1.015 256 V CA -0.758 61.291 62.300 -0.419 0.000 0.834 256 V CB 0.162 31.859 31.823 -0.209 0.000 1.009 256 V HN 0.548 nan 8.190 nan 0.000 0.428 257 Y N 4.000 124.317 120.300 0.028 0.000 2.320 257 Y HA 0.667 5.215 4.550 -0.003 0.000 0.324 257 Y C -0.388 175.577 175.900 0.107 0.000 1.190 257 Y CA -0.727 57.399 58.100 0.043 0.000 1.215 257 Y CB 1.183 39.648 38.460 0.009 0.000 1.221 257 Y HN 0.629 nan 8.280 nan 0.000 0.486 258 Y N 2.199 122.562 120.300 0.105 0.000 2.348 258 Y HA 0.414 4.964 4.550 -0.000 0.000 0.321 258 Y C -1.840 174.068 175.900 0.013 0.000 1.163 258 Y CA -1.121 57.000 58.100 0.035 0.000 1.070 258 Y CB 1.610 40.067 38.460 -0.005 0.000 1.250 258 Y HN 0.806 nan 8.280 nan 0.000 0.425 259 D N 1.656 121.768 120.400 -0.480 0.000 2.622 259 D HA 0.314 4.953 4.640 -0.002 0.000 0.255 259 D C 0.252 176.289 176.300 -0.438 0.000 1.246 259 D CA 0.245 54.042 54.000 -0.338 0.000 0.795 259 D CB 1.597 42.293 40.800 -0.173 0.000 1.369 259 D HN 0.425 nan 8.370 nan 0.000 0.425 260 S N 0.685 116.222 115.700 -0.271 0.000 2.344 260 S HA -0.082 4.387 4.470 -0.002 0.000 0.217 260 S C 1.200 175.673 174.600 -0.213 0.000 1.033 260 S CA 0.982 59.055 58.200 -0.212 0.000 1.017 260 S CB -0.690 62.435 63.200 -0.124 0.000 0.941 260 S HN 0.413 nan 8.310 nan 0.000 0.430 261 S N 2.090 117.643 115.700 -0.245 0.000 2.507 261 S HA 0.435 4.903 4.470 -0.002 0.000 0.299 261 S C 1.433 175.806 174.600 -0.379 0.000 1.214 261 S CA 0.201 58.195 58.200 -0.343 0.000 1.137 261 S CB -0.342 62.545 63.200 -0.521 0.000 1.009 261 S HN 0.787 nan 8.310 nan 0.000 0.512 262 L N 8.259 129.350 121.223 -0.220 0.000 1.941 262 L HA -0.072 4.267 4.340 -0.002 0.000 0.224 262 L C 2.587 179.396 176.870 -0.102 0.000 1.081 262 L CA 2.676 57.455 54.840 -0.102 0.000 0.784 262 L CB -2.529 39.563 42.059 0.055 0.000 0.894 262 L HN 1.087 nan 8.230 nan 0.000 0.436 263 W N 1.139 122.418 121.300 -0.034 0.000 2.325 263 W HA -0.258 4.404 4.660 0.003 0.000 0.299 263 W C 2.170 178.666 176.519 -0.038 0.000 1.215 263 W CA 2.684 60.011 57.345 -0.030 0.000 1.244 263 W CB -2.252 27.195 29.460 -0.023 0.000 1.140 263 W HN 0.609 nan 8.180 nan 0.000 0.523 264 T N -1.538 112.756 114.554 -0.434 0.000 2.946 264 T HA -0.195 4.154 4.350 -0.002 0.000 0.271 264 T C 1.521 176.112 174.700 -0.181 0.000 1.104 264 T CA 2.066 63.962 62.100 -0.340 0.000 1.114 264 T CB -0.999 67.553 68.868 -0.525 0.000 0.867 264 T HN 0.138 nan 8.240 nan 0.000 0.513 265 T N 1.772 116.235 114.554 -0.152 0.000 2.746 265 T HA 0.061 4.409 4.350 -0.002 0.000 0.267 265 T C 1.456 176.066 174.700 -0.149 0.000 1.039 265 T CA 0.935 62.960 62.100 -0.126 0.000 1.142 265 T CB -0.421 68.424 68.868 -0.037 0.000 0.866 265 T HN 0.236 nan 8.240 nan 0.000 0.444 266 L N 0.535 121.732 121.223 -0.044 0.000 2.610 266 L HA 0.283 4.622 4.340 -0.002 0.000 0.232 266 L C 1.499 178.345 176.870 -0.040 0.000 1.149 266 L CA 0.835 55.664 54.840 -0.018 0.000 0.872 266 L CB -0.312 41.781 42.059 0.057 0.000 0.992 266 L HN 0.248 nan 8.230 nan 0.000 0.447 267 L N -2.165 119.016 121.223 -0.070 0.000 2.463 267 L HA 0.067 4.406 4.340 -0.002 0.000 0.219 267 L C 2.010 178.802 176.870 -0.130 0.000 1.088 267 L CA 0.197 55.003 54.840 -0.057 0.000 0.849 267 L CB -0.017 42.036 42.059 -0.011 0.000 1.012 267 L HN 0.149 nan 8.230 nan 0.000 0.468 268 I N -0.701 119.714 120.570 -0.259 0.000 2.233 268 I HA -0.154 4.015 4.170 -0.002 0.000 0.243 268 I C 1.664 177.600 176.117 -0.302 0.000 1.093 268 I CA 0.483 61.574 61.300 -0.349 0.000 1.380 268 I CB -0.184 37.428 38.000 -0.645 0.000 1.067 268 I HN 0.183 nan 8.210 nan 0.000 0.413 269 R N 2.522 122.821 120.500 -0.335 0.000 2.678 269 R HA -0.128 4.211 4.340 -0.002 0.000 0.264 269 R C -0.372 175.899 176.300 -0.049 0.000 0.995 269 R CA 0.751 56.788 56.100 -0.104 0.000 1.098 269 R CB 0.081 30.371 30.300 -0.017 0.000 0.949 269 R HN 0.163 nan 8.270 nan 0.000 0.422 270 N N 4.503 123.201 118.700 -0.004 0.000 2.609 270 N HA 0.260 4.998 4.740 -0.002 0.000 0.268 270 N C -2.321 173.195 175.510 0.010 0.000 1.106 270 N CA -1.909 51.138 53.050 -0.004 0.000 0.823 270 N CB 1.747 40.229 38.487 -0.008 0.000 1.263 270 N HN 0.231 nan 8.380 nan 0.000 0.533 271 P HA -0.084 nan 4.420 nan 0.000 0.215 271 P C 1.089 178.394 177.300 0.009 0.000 1.157 271 P CA 1.180 64.287 63.100 0.011 0.000 0.868 271 P CB 0.373 32.079 31.700 0.009 0.000 0.788 272 S N -0.165 115.538 115.700 0.006 0.000 2.374 272 S HA -0.255 4.213 4.470 -0.002 0.000 0.227 272 S C 2.043 176.646 174.600 0.006 0.000 1.037 272 S CA 1.709 59.912 58.200 0.005 0.000 1.024 272 S CB -0.833 62.369 63.200 0.003 0.000 0.861 272 S HN 0.196 nan 8.310 nan 0.000 0.456 273 R N 1.728 122.232 120.500 0.006 0.000 2.083 273 R HA -0.126 4.213 4.340 -0.002 0.000 0.237 273 R C 2.024 178.329 176.300 0.008 0.000 1.137 273 R CA 1.646 57.751 56.100 0.007 0.000 0.951 273 R CB -0.204 30.101 30.300 0.008 0.000 0.851 273 R HN 0.369 nan 8.270 nan 0.000 0.434 274 K N 0.201 120.607 120.400 0.011 0.000 2.097 274 K HA -0.117 4.201 4.320 -0.002 0.000 0.206 274 K C 2.184 178.788 176.600 0.008 0.000 1.049 274 K CA 1.651 57.945 56.287 0.011 0.000 0.933 274 K CB -0.231 32.279 32.500 0.016 0.000 0.717 274 K HN 0.272 nan 8.250 nan 0.000 0.442 275 I N 1.386 121.960 120.570 0.007 0.000 2.179 275 I HA -0.285 3.884 4.170 -0.002 0.000 0.242 275 I C 2.316 178.436 176.117 0.004 0.000 1.088 275 I CA 1.312 62.616 61.300 0.005 0.000 1.357 275 I CB -0.281 37.722 38.000 0.005 0.000 1.051 275 I HN 0.107 nan 8.210 nan 0.000 0.409 276 L N 0.303 121.528 121.223 0.003 0.000 2.131 276 L HA -0.207 4.132 4.340 -0.002 0.000 0.210 276 L C 2.369 179.239 176.870 -0.000 0.000 1.092 276 L CA 1.317 56.158 54.840 0.002 0.000 0.759 276 L CB -0.450 41.611 42.059 0.002 0.000 0.903 276 L HN 0.244 nan 8.230 nan 0.000 0.435 277 E N -0.783 119.417 120.200 0.000 0.000 2.150 277 E HA -0.231 4.118 4.350 -0.002 0.000 0.193 277 E C 2.312 178.910 176.600 -0.002 0.000 0.985 277 E CA 1.662 58.060 56.400 -0.003 0.000 0.814 277 E CB -0.258 29.440 29.700 -0.003 0.000 0.752 277 E HN 0.588 nan 8.360 nan 0.000 0.466 278 F N 0.878 120.828 119.950 0.000 0.000 2.259 278 F HA 0.057 4.583 4.527 -0.002 0.000 0.298 278 F C 2.128 177.928 175.800 0.000 0.000 1.088 278 F CA 0.881 58.882 58.000 0.001 0.000 1.358 278 F CB -0.953 38.048 39.000 0.003 0.000 1.040 278 F HN -0.058 nan 8.300 nan 0.000 0.505 279 L N -0.738 120.485 121.223 0.000 0.000 2.376 279 L HA -0.065 4.274 4.340 -0.002 0.000 0.219 279 L C 2.647 179.516 176.870 -0.001 0.000 1.133 279 L CA 1.679 56.519 54.840 -0.000 0.000 0.816 279 L CB -1.143 40.916 42.059 0.000 0.000 0.933 279 L HN 0.578 nan 8.230 nan 0.000 0.449 280 Y N -1.997 118.302 120.300 -0.002 0.000 2.462 280 Y HA 0.446 4.995 4.550 -0.002 0.000 0.253 280 Y C 1.330 177.227 175.900 -0.004 0.000 1.095 280 Y CA 0.277 58.374 58.100 -0.004 0.000 1.283 280 Y CB 0.752 39.209 38.460 -0.005 0.000 1.138 280 Y HN 0.183 nan 8.280 nan 0.000 0.522 281 S N 0.000 115.698 115.700 -0.004 0.000 2.498 281 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 281 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 281 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 281 S HN 0.000 nan 8.310 nan 0.000 0.517