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 2hi7_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQYEDGKQYT TLEKPVAGAP QVLEFFSFFC PHAYQFEEVL HISDNVKKKL DATA SEQUENCE PEGVKMTKYH VNFMGGDLGK DLTQAWAVAM ALGVEDKVTV PLFEGVQKTQ DATA SEQUENCE TIRSASDIRD VFINAGIKGE EYDAAWNSFV VKSLVAQQEK AAADVQLRGV DATA SEQUENCE PAMFVNGKYQ LNPQGMDTSN MDVFVQQYAD TVKYLSEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.594 177.584 0.017 0.000 1.274 1 A CA 0.000 52.059 52.037 0.037 0.000 0.836 1 A CB 0.000 19.027 19.000 0.046 0.000 0.831 2 Q N -1.404 118.412 119.800 0.028 0.000 2.354 2 Q HA 0.320 4.662 4.340 0.003 0.000 0.276 2 Q C -2.088 173.848 176.000 -0.108 0.000 0.774 2 Q CA 0.054 55.829 55.803 -0.048 0.000 1.046 2 Q CB 1.261 29.959 28.738 -0.066 0.000 1.381 2 Q HN 0.483 nan 8.270 nan 0.000 0.378 3 Y N 0.390 120.655 120.300 -0.058 0.000 2.234 3 Y HA 0.144 4.696 4.550 0.003 0.000 0.317 3 Y C -1.231 174.738 175.900 0.115 0.000 1.220 3 Y CA -0.611 57.447 58.100 -0.070 0.000 1.311 3 Y CB 0.969 39.238 38.460 -0.319 0.000 1.266 3 Y HN 0.037 nan 8.280 nan 0.000 0.396 4 E N 2.395 122.725 120.200 0.218 0.000 2.234 4 E HA 0.222 4.574 4.350 0.003 0.000 0.266 4 E C -1.137 175.202 176.600 -0.436 0.000 0.877 4 E CA -1.136 55.275 56.400 0.017 0.000 0.758 4 E CB 2.599 32.271 29.700 -0.048 0.000 1.170 4 E HN 0.449 nan 8.360 nan 0.000 0.415 5 D N 1.069 121.133 120.400 -0.559 0.000 2.443 5 D HA -0.054 4.588 4.640 0.003 0.000 0.234 5 D C 1.220 177.259 176.300 -0.434 0.000 1.172 5 D CA 1.913 55.431 54.000 -0.803 0.000 0.878 5 D CB 0.769 41.447 40.800 -0.204 0.000 1.204 5 D HN 0.744 nan 8.370 nan 0.000 0.453 6 G N 2.642 111.234 108.800 -0.348 0.000 2.216 6 G HA2 -0.377 3.585 3.960 0.003 0.000 0.269 6 G HA3 -0.377 3.585 3.960 0.003 0.000 0.269 6 G C 1.151 175.956 174.900 -0.158 0.000 0.981 6 G CA 1.536 46.531 45.100 -0.176 0.000 0.658 6 G HN 0.622 nan 8.290 nan 0.000 0.539 7 K N -0.495 119.771 120.400 -0.224 0.000 2.253 7 K HA 0.315 4.637 4.320 0.003 0.000 0.225 7 K C 2.339 178.883 176.600 -0.094 0.000 1.037 7 K CA 1.640 57.844 56.287 -0.138 0.000 0.928 7 K CB -0.197 32.228 32.500 -0.125 0.000 1.057 7 K HN 0.309 nan 8.250 nan 0.000 0.462 8 Q N -1.213 118.534 119.800 -0.088 0.000 2.350 8 Q HA 0.216 4.558 4.340 0.003 0.000 0.225 8 Q C -0.502 175.566 176.000 0.113 0.000 0.878 8 Q CA 0.134 55.956 55.803 0.032 0.000 0.935 8 Q CB 0.496 29.265 28.738 0.052 0.000 1.099 8 Q HN 0.417 nan 8.270 nan 0.000 0.527 9 Y N -2.421 117.904 120.300 0.042 0.000 2.609 9 Y HA 0.803 5.355 4.550 0.003 0.000 0.342 9 Y C -0.579 175.353 175.900 0.053 0.000 1.058 9 Y CA -1.438 56.683 58.100 0.034 0.000 1.055 9 Y CB 1.275 39.746 38.460 0.019 0.000 1.292 9 Y HN -0.167 nan 8.280 nan 0.000 0.476 10 T N 0.048 114.689 114.554 0.145 0.000 2.885 10 T HA 0.473 4.825 4.350 0.003 0.000 0.285 10 T C -0.732 174.250 174.700 0.469 0.000 1.019 10 T CA -0.532 61.621 62.100 0.087 0.000 1.010 10 T CB 1.324 70.224 68.868 0.054 0.000 1.022 10 T HN 0.835 nan 8.240 nan 0.000 0.466 11 T N 4.510 119.344 114.554 0.468 0.000 2.832 11 T HA 0.359 4.711 4.350 0.003 0.000 0.296 11 T C 0.427 175.290 174.700 0.270 0.000 0.968 11 T CA -0.345 62.069 62.100 0.523 0.000 1.107 11 T CB -0.025 69.153 68.868 0.516 0.000 0.916 11 T HN 0.518 nan 8.240 nan 0.000 0.517 12 L N 3.748 125.096 121.223 0.209 0.000 2.499 12 L HA 0.082 4.424 4.340 0.003 0.000 0.273 12 L C 2.000 178.920 176.870 0.083 0.000 1.195 12 L CA 0.024 54.939 54.840 0.126 0.000 0.882 12 L CB 0.411 42.521 42.059 0.086 0.000 1.133 12 L HN 0.794 nan 8.230 nan 0.000 0.483 13 E N 3.275 123.517 120.200 0.070 0.000 2.006 13 E HA -0.107 4.245 4.350 0.003 0.000 0.192 13 E C 0.226 176.843 176.600 0.027 0.000 0.993 13 E CA 1.225 57.654 56.400 0.048 0.000 0.808 13 E CB 0.296 30.021 29.700 0.041 0.000 0.764 13 E HN 0.467 nan 8.360 nan 0.000 0.449 14 K N 2.059 122.470 120.400 0.019 0.000 2.296 14 K HA 0.288 4.610 4.320 0.003 0.000 0.257 14 K C -2.480 174.115 176.600 -0.010 0.000 1.088 14 K CA -1.693 54.596 56.287 0.003 0.000 0.980 14 K CB 1.511 34.011 32.500 0.001 0.000 1.430 14 K HN 0.086 nan 8.250 nan 0.000 0.441 15 P HA 0.144 nan 4.420 nan 0.000 0.286 15 P C -0.629 176.643 177.300 -0.047 0.000 1.269 15 P CA -0.549 62.523 63.100 -0.048 0.000 0.787 15 P CB 1.124 32.777 31.700 -0.079 0.000 0.920 16 V N 3.189 123.073 119.914 -0.049 0.000 2.394 16 V HA 0.508 4.630 4.120 0.003 0.000 0.282 16 V C 0.826 176.899 176.094 -0.035 0.000 1.031 16 V CA -0.532 61.744 62.300 -0.039 0.000 0.881 16 V CB 0.924 32.721 31.823 -0.043 0.000 0.982 16 V HN 0.765 nan 8.190 nan 0.000 0.451 17 A N 3.954 126.759 122.820 -0.026 0.000 2.262 17 A HA 0.573 4.894 4.320 0.003 0.000 0.273 17 A C 1.680 179.258 177.584 -0.009 0.000 1.202 17 A CA 0.349 52.374 52.037 -0.020 0.000 0.811 17 A CB -0.641 18.350 19.000 -0.016 0.000 1.159 17 A HN 2.103 nan 8.150 nan 0.000 0.505 18 G N -2.165 106.632 108.800 -0.004 0.000 2.256 18 G HA2 0.067 4.029 3.960 0.003 0.000 0.279 18 G HA3 0.067 4.029 3.960 0.003 0.000 0.279 18 G C 0.608 175.516 174.900 0.014 0.000 0.998 18 G CA 1.110 46.214 45.100 0.006 0.000 0.720 18 G HN 2.025 nan 8.290 nan 0.000 0.521 19 A N 0.168 122.992 122.820 0.005 0.000 2.425 19 A HA 0.638 4.960 4.320 0.003 0.000 0.249 19 A C -1.040 176.552 177.584 0.014 0.000 1.084 19 A CA -0.827 51.216 52.037 0.009 0.000 0.781 19 A CB 0.237 19.232 19.000 -0.008 0.000 1.019 19 A HN 0.224 nan 8.150 nan 0.000 0.490 20 P HA 0.009 nan 4.420 nan 0.000 0.264 20 P C 0.600 177.911 177.300 0.018 0.000 1.183 20 P CA 0.169 63.273 63.100 0.007 0.000 0.763 20 P CB 0.441 32.111 31.700 -0.050 0.000 0.807 21 Q N 0.640 120.455 119.800 0.026 0.000 2.084 21 Q HA -0.029 4.313 4.340 0.003 0.000 0.202 21 Q C 0.374 176.410 176.000 0.060 0.000 0.978 21 Q CA 1.138 56.963 55.803 0.035 0.000 0.844 21 Q CB 0.144 28.901 28.738 0.031 0.000 0.898 21 Q HN 0.273 nan 8.270 nan 0.000 0.426 22 V N -0.005 119.947 119.914 0.065 0.000 2.932 22 V HA 0.551 4.673 4.120 0.003 0.000 0.307 22 V C -1.834 174.311 176.094 0.085 0.000 1.147 22 V CA -0.696 61.666 62.300 0.103 0.000 0.951 22 V CB 2.282 34.172 31.823 0.110 0.000 1.031 22 V HN 0.188 nan 8.190 nan 0.000 0.426 23 L N 4.311 125.620 121.223 0.142 0.000 2.565 23 L HA 0.657 4.999 4.340 0.003 0.000 0.261 23 L C -1.100 175.937 176.870 0.278 0.000 0.932 23 L CA -0.184 54.699 54.840 0.071 0.000 0.878 23 L CB 2.007 44.056 42.059 -0.017 0.000 1.333 23 L HN 0.873 nan 8.230 nan 0.000 0.409 24 E N 3.072 123.381 120.200 0.183 0.000 2.263 24 E HA 0.594 4.945 4.350 0.003 0.000 0.264 24 E C -1.794 175.000 176.600 0.323 0.000 0.923 24 E CA -0.539 56.069 56.400 0.347 0.000 0.802 24 E CB 2.113 31.981 29.700 0.279 0.000 1.228 24 E HN 0.489 nan 8.360 nan 0.000 0.417 25 F N 1.591 121.674 119.950 0.222 0.000 2.618 25 F HA 0.678 5.206 4.527 0.003 0.000 0.332 25 F C -0.584 175.335 175.800 0.198 0.000 1.061 25 F CA -0.728 57.361 58.000 0.147 0.000 0.974 25 F CB 1.698 40.781 39.000 0.137 0.000 1.310 25 F HN 0.505 nan 8.300 nan 0.000 0.491 26 F N -0.743 119.264 119.950 0.095 0.000 2.765 26 F HA 0.522 5.051 4.527 0.003 0.000 0.313 26 F C -1.353 174.436 175.800 -0.020 0.000 1.136 26 F CA -0.886 57.129 58.000 0.024 0.000 0.952 26 F CB 0.684 39.659 39.000 -0.043 0.000 1.268 26 F HN 0.366 nan 8.300 nan 0.000 0.441 27 S N 0.871 116.697 115.700 0.210 0.000 2.718 27 S HA 0.696 5.168 4.470 0.003 0.000 0.300 27 S C -0.839 174.094 174.600 0.554 0.000 1.117 27 S CA -0.551 57.793 58.200 0.241 0.000 1.002 27 S CB 0.881 64.308 63.200 0.378 0.000 1.092 27 S HN 0.548 nan 8.310 nan 0.000 0.542 28 F N 2.670 123.032 119.950 0.688 0.000 2.871 28 F HA 0.452 4.981 4.527 0.003 0.000 0.317 28 F C -0.070 175.798 175.800 0.113 0.000 1.193 28 F CA 0.009 58.292 58.000 0.472 0.000 1.311 28 F CB -0.394 38.699 39.000 0.154 0.000 1.380 28 F HN 0.492 nan 8.300 nan 0.000 0.557 29 F N -2.539 117.727 119.950 0.526 0.000 2.656 29 F HA 0.146 4.674 4.527 0.002 0.000 0.384 29 F C 0.853 176.826 175.800 0.289 0.000 0.822 29 F CA -0.682 57.538 58.000 0.367 0.000 0.994 29 F CB -0.133 39.050 39.000 0.306 0.000 1.019 29 F HN -0.146 nan 8.300 nan 0.000 0.611 30 C N 4.922 124.513 119.300 0.485 0.000 2.573 30 C HA 0.184 4.646 4.460 0.003 0.000 0.369 30 C C -0.879 174.322 174.990 0.352 0.000 1.205 30 C CA -1.332 57.894 59.018 0.348 0.000 1.535 30 C CB -0.309 27.594 27.740 0.271 0.000 2.159 30 C HN 0.160 nan 8.230 nan 0.000 0.558 31 P HA -0.171 nan 4.420 nan 0.000 0.218 31 P C 0.689 178.122 177.300 0.221 0.000 1.147 31 P CA 1.730 64.941 63.100 0.184 0.000 0.827 31 P CB 0.004 31.765 31.700 0.102 0.000 0.778 32 H N -1.036 118.102 119.070 0.112 0.000 2.307 32 H HA 0.071 4.629 4.556 0.003 0.000 0.303 32 H C 2.073 177.496 175.328 0.159 0.000 1.073 32 H CA 1.377 57.498 56.048 0.121 0.000 1.338 32 H CB -1.306 28.513 29.762 0.094 0.000 1.389 32 H HN 0.014 nan 8.280 nan 0.000 0.503 33 A N 0.740 123.739 122.820 0.298 0.000 1.892 33 A HA -0.295 4.027 4.320 0.003 0.000 0.218 33 A C 2.232 179.857 177.584 0.068 0.000 1.188 33 A CA 1.985 54.154 52.037 0.220 0.000 0.631 33 A CB -1.296 17.881 19.000 0.295 0.000 0.822 33 A HN 0.544 nan 8.150 nan 0.000 0.447 34 Y N 0.803 120.972 120.300 -0.218 0.000 2.069 34 Y HA -0.334 4.218 4.550 0.004 0.000 0.278 34 Y C 2.564 178.237 175.900 -0.379 0.000 1.175 34 Y CA 2.445 60.148 58.100 -0.661 0.000 1.134 34 Y CB -0.403 37.825 38.460 -0.386 0.000 0.965 34 Y HN 0.380 nan 8.280 nan 0.000 0.498 35 Q N -0.307 119.620 119.800 0.212 0.000 1.948 35 Q HA -0.261 4.081 4.340 0.003 0.000 0.205 35 Q C 2.281 178.283 176.000 0.003 0.000 0.992 35 Q CA 2.045 57.918 55.803 0.116 0.000 0.849 35 Q CB -1.519 27.280 28.738 0.102 0.000 0.918 35 Q HN 0.597 nan 8.270 nan 0.000 0.421 36 F N 1.277 121.190 119.950 -0.062 0.000 2.076 36 F HA -0.345 4.184 4.527 0.003 0.000 0.294 36 F C 2.317 178.048 175.800 -0.115 0.000 1.078 36 F CA 2.395 60.354 58.000 -0.069 0.000 1.247 36 F CB 0.051 39.046 39.000 -0.009 0.000 0.984 36 F HN 0.175 nan 8.300 nan 0.000 0.491 37 E N -0.742 119.477 120.200 0.032 0.000 2.175 37 E HA -0.019 4.333 4.350 0.003 0.000 0.195 37 E C 2.082 178.655 176.600 -0.044 0.000 0.934 37 E CA 0.653 57.067 56.400 0.023 0.000 0.870 37 E CB -0.246 29.573 29.700 0.197 0.000 0.838 37 E HN 0.157 nan 8.360 nan 0.000 0.474 38 E N 0.115 120.079 120.200 -0.394 0.000 2.038 38 E HA -0.117 4.235 4.350 0.003 0.000 0.195 38 E C 2.095 178.525 176.600 -0.283 0.000 1.000 38 E CA 1.578 57.713 56.400 -0.443 0.000 0.803 38 E CB -0.275 28.626 29.700 -1.330 0.000 0.750 38 E HN 0.184 nan 8.360 nan 0.000 0.448 39 V N 0.072 119.781 119.914 -0.341 0.000 2.426 39 V HA -0.114 4.008 4.120 0.003 0.000 0.242 39 V C 2.046 177.794 176.094 -0.577 0.000 1.036 39 V CA 0.929 63.029 62.300 -0.333 0.000 1.044 39 V CB -0.159 31.589 31.823 -0.125 0.000 0.688 39 V HN 0.101 nan 8.190 nan 0.000 0.462 40 L N -0.887 120.057 121.223 -0.466 0.000 2.616 40 L HA 0.337 4.679 4.340 0.003 0.000 0.229 40 L C 1.092 177.744 176.870 -0.362 0.000 1.110 40 L CA 0.481 55.069 54.840 -0.419 0.000 0.884 40 L CB -0.770 41.097 42.059 -0.319 0.000 1.115 40 L HN 0.410 nan 8.230 nan 0.000 0.481 41 H N -2.126 116.839 119.070 -0.176 0.000 3.141 41 H HA -0.239 4.319 4.556 0.003 0.000 0.260 41 H C 1.892 177.118 175.328 -0.169 0.000 1.132 41 H CA 1.080 57.049 56.048 -0.133 0.000 1.171 41 H CB -1.904 27.805 29.762 -0.088 0.000 1.274 41 H HN 0.275 nan 8.280 nan 0.000 0.329 42 I N 0.297 120.714 120.570 -0.255 0.000 2.188 42 I HA -0.428 3.744 4.170 0.003 0.000 0.246 42 I C 2.230 178.269 176.117 -0.129 0.000 1.033 42 I CA 2.034 63.104 61.300 -0.383 0.000 1.307 42 I CB -0.450 36.941 38.000 -1.015 0.000 1.005 42 I HN 0.277 nan 8.210 nan 0.000 0.421 43 S N 0.883 116.573 115.700 -0.016 0.000 2.414 43 S HA -0.255 4.217 4.470 0.003 0.000 0.225 43 S C 1.554 176.184 174.600 0.050 0.000 1.041 43 S CA 1.884 60.129 58.200 0.074 0.000 1.114 43 S CB -0.675 62.586 63.200 0.102 0.000 1.064 43 S HN 0.464 nan 8.310 nan 0.000 0.420 44 D N 1.733 122.156 120.400 0.039 0.000 2.204 44 D HA -0.177 4.465 4.640 0.003 0.000 0.189 44 D C 1.771 178.084 176.300 0.022 0.000 1.006 44 D CA 1.200 55.214 54.000 0.024 0.000 0.855 44 D CB -0.957 39.843 40.800 -0.000 0.000 0.946 44 D HN 0.286 nan 8.370 nan 0.000 0.448 45 N N 0.252 118.960 118.700 0.012 0.000 2.011 45 N HA -0.142 4.599 4.740 0.003 0.000 0.199 45 N C 2.113 177.634 175.510 0.018 0.000 1.047 45 N CA 1.231 54.282 53.050 0.001 0.000 0.863 45 N CB -0.542 37.921 38.487 -0.039 0.000 1.056 45 N HN 0.091 nan 8.380 nan 0.000 0.427 46 V N 2.270 122.205 119.914 0.035 0.000 2.332 46 V HA -0.227 3.895 4.120 0.003 0.000 0.248 46 V C 2.263 178.394 176.094 0.063 0.000 1.055 46 V CA 1.473 63.816 62.300 0.073 0.000 1.038 46 V CB -0.447 31.459 31.823 0.138 0.000 0.651 46 V HN 0.346 nan 8.190 nan 0.000 0.450 47 K N 0.072 120.508 120.400 0.060 0.000 2.163 47 K HA -0.307 4.015 4.320 0.003 0.000 0.210 47 K C 2.089 178.713 176.600 0.039 0.000 1.048 47 K CA 2.005 58.323 56.287 0.052 0.000 0.928 47 K CB -0.286 32.242 32.500 0.046 0.000 0.716 47 K HN 0.504 nan 8.250 nan 0.000 0.459 48 K N 0.243 120.662 120.400 0.032 0.000 2.243 48 K HA -0.043 4.278 4.320 0.003 0.000 0.201 48 K C 1.902 178.516 176.600 0.024 0.000 1.051 48 K CA 0.659 56.960 56.287 0.024 0.000 0.970 48 K CB 0.119 32.629 32.500 0.018 0.000 0.755 48 K HN -0.087 nan 8.250 nan 0.000 0.465 49 K N 0.938 121.355 120.400 0.028 0.000 2.228 49 K HA 0.086 4.408 4.320 0.003 0.000 0.202 49 K C 0.149 176.765 176.600 0.026 0.000 1.051 49 K CA 0.294 56.597 56.287 0.026 0.000 0.960 49 K CB -0.031 32.487 32.500 0.030 0.000 0.743 49 K HN 0.001 nan 8.250 nan 0.000 0.458 50 L N 2.601 123.842 121.223 0.030 0.000 2.525 50 L HA 0.047 4.389 4.340 0.003 0.000 0.278 50 L C -1.819 175.063 176.870 0.021 0.000 1.218 50 L CA -1.624 53.233 54.840 0.028 0.000 0.878 50 L CB -0.462 41.618 42.059 0.036 0.000 1.127 50 L HN 0.001 nan 8.230 nan 0.000 0.492 51 P HA -0.039 nan 4.420 nan 0.000 0.272 51 P C -0.703 176.605 177.300 0.014 0.000 1.243 51 P CA -0.272 62.835 63.100 0.012 0.000 0.803 51 P CB 0.327 32.031 31.700 0.006 0.000 0.974 52 E N 0.280 120.487 120.200 0.011 0.000 2.498 52 E HA 0.235 4.587 4.350 0.003 0.000 0.252 52 E C 1.008 177.616 176.600 0.014 0.000 1.025 52 E CA 0.686 57.093 56.400 0.012 0.000 0.938 52 E CB -0.739 28.966 29.700 0.009 0.000 0.947 52 E HN 0.706 nan 8.360 nan 0.000 0.478 53 G N 2.731 111.541 108.800 0.017 0.000 2.390 53 G HA2 -0.282 3.680 3.960 0.003 0.000 0.299 53 G HA3 -0.282 3.680 3.960 0.003 0.000 0.299 53 G C 0.073 174.986 174.900 0.021 0.000 1.002 53 G CA 0.017 45.128 45.100 0.019 0.000 0.979 53 G HN 0.390 nan 8.290 nan 0.000 0.513 54 V N 1.707 121.635 119.914 0.023 0.000 2.383 54 V HA 0.252 4.374 4.120 0.003 0.000 0.275 54 V C 0.716 176.830 176.094 0.034 0.000 1.036 54 V CA -1.086 61.229 62.300 0.025 0.000 0.889 54 V CB 1.476 33.313 31.823 0.022 0.000 0.985 54 V HN 0.335 nan 8.190 nan 0.000 0.459 55 K N 5.820 126.240 120.400 0.034 0.000 2.402 55 K HA 0.127 4.449 4.320 0.003 0.000 0.279 55 K C -0.241 176.387 176.600 0.047 0.000 1.082 55 K CA 0.177 56.488 56.287 0.040 0.000 1.080 55 K CB 0.255 32.778 32.500 0.038 0.000 0.899 55 K HN 0.495 nan 8.250 nan 0.000 0.469 56 M N 3.895 123.529 119.600 0.057 0.000 2.055 56 M HA 0.125 4.606 4.480 0.003 0.000 0.346 56 M C -0.806 175.540 176.300 0.076 0.000 1.074 56 M CA -0.053 55.288 55.300 0.069 0.000 1.009 56 M CB 0.450 33.097 32.600 0.079 0.000 1.423 56 M HN 0.433 nan 8.290 nan 0.000 0.410 57 T N 4.042 118.623 114.554 0.045 0.000 2.936 57 T HA 0.579 4.931 4.350 0.003 0.000 0.282 57 T C -0.582 174.118 174.700 0.000 0.000 1.003 57 T CA -0.735 61.379 62.100 0.022 0.000 1.005 57 T CB 1.998 70.816 68.868 -0.083 0.000 1.097 57 T HN 0.598 nan 8.240 nan 0.000 0.532 58 K N 1.378 121.808 120.400 0.050 0.000 2.589 58 K HA 0.370 4.692 4.320 0.003 0.000 0.253 58 K C -2.143 174.615 176.600 0.262 0.000 0.974 58 K CA -0.619 55.743 56.287 0.124 0.000 0.835 58 K CB 1.091 33.770 32.500 0.299 0.000 1.272 58 K HN 0.472 nan 8.250 nan 0.000 0.444 59 Y N 2.224 122.367 120.300 -0.262 0.000 2.429 59 Y HA 0.344 4.896 4.550 0.003 0.000 0.342 59 Y C 0.277 175.651 175.900 -0.876 0.000 1.004 59 Y CA -1.180 56.601 58.100 -0.531 0.000 1.075 59 Y CB 1.248 39.227 38.460 -0.803 0.000 1.214 59 Y HN 0.536 nan 8.280 nan 0.000 0.455 60 H N 2.479 120.986 119.070 -0.937 0.000 2.496 60 H HA 0.740 5.298 4.556 0.003 0.000 0.342 60 H C -1.041 173.928 175.328 -0.599 0.000 1.170 60 H CA -0.593 54.719 56.048 -1.226 0.000 1.274 60 H CB 1.888 30.897 29.762 -1.256 0.000 1.538 60 H HN 0.549 nan 8.280 nan 0.000 0.542 61 V N 1.444 120.595 119.914 -1.273 0.000 3.158 61 V HA 0.339 4.461 4.120 0.003 0.000 0.311 61 V C 0.006 175.541 176.094 -0.932 0.000 1.181 61 V CA -1.014 60.761 62.300 -0.876 0.000 1.054 61 V CB 1.910 33.359 31.823 -0.624 0.000 1.085 61 V HN 0.731 nan 8.190 nan 0.000 0.446 62 N N 0.171 118.413 118.700 -0.763 0.000 2.349 62 N HA 0.083 4.825 4.740 0.003 0.000 0.180 62 N C 1.491 176.802 175.510 -0.331 0.000 1.024 62 N CA 1.542 54.328 53.050 -0.440 0.000 0.869 62 N CB -0.562 37.772 38.487 -0.256 0.000 1.022 62 N HN 0.843 nan 8.380 nan 0.000 0.433 63 F N 0.989 120.899 119.950 -0.066 0.000 2.106 63 F HA -0.131 4.397 4.527 0.003 0.000 0.299 63 F C 0.939 176.683 175.800 -0.093 0.000 1.082 63 F CA 0.469 58.431 58.000 -0.064 0.000 1.244 63 F CB -1.685 37.281 39.000 -0.056 0.000 0.997 63 F HN -0.101 nan 8.300 nan 0.000 0.486 64 M N 1.083 120.902 119.600 0.366 0.000 2.264 64 M HA 0.415 4.897 4.480 0.003 0.000 0.340 64 M C 0.965 177.064 176.300 -0.336 0.000 1.420 64 M CA 0.637 55.945 55.300 0.014 0.000 1.254 64 M CB 0.422 33.088 32.600 0.109 0.000 1.575 64 M HN 0.561 nan 8.290 nan 0.000 0.452 65 G N 1.558 110.140 108.800 -0.364 0.000 2.183 65 G HA2 -0.073 3.889 3.960 0.003 0.000 0.168 65 G HA3 -0.073 3.889 3.960 0.003 0.000 0.168 65 G C 0.592 175.453 174.900 -0.065 0.000 1.008 65 G CA -0.094 44.789 45.100 -0.361 0.000 0.677 65 G HN 1.036 nan 8.290 nan 0.000 0.498 66 G N 0.976 109.753 108.800 -0.039 0.000 2.713 66 G HA2 -0.519 3.443 3.960 0.003 0.000 0.368 66 G HA3 -0.519 3.443 3.960 0.003 0.000 0.368 66 G C 1.207 176.131 174.900 0.040 0.000 1.095 66 G CA 1.778 46.883 45.100 0.007 0.000 0.935 66 G HN 0.566 nan 8.290 nan 0.000 0.696 67 D N 0.120 120.553 120.400 0.055 0.000 2.084 67 D HA -0.044 4.598 4.640 0.003 0.000 0.194 67 D C 2.634 179.008 176.300 0.124 0.000 0.990 67 D CA 1.259 55.307 54.000 0.080 0.000 0.826 67 D CB -0.210 40.637 40.800 0.077 0.000 0.971 67 D HN 0.263 nan 8.370 nan 0.000 0.453 68 L N 0.981 122.298 121.223 0.157 0.000 2.027 68 L HA -0.111 4.230 4.340 0.003 0.000 0.206 68 L C 2.540 179.584 176.870 0.290 0.000 1.074 68 L CA 1.542 56.522 54.840 0.234 0.000 0.745 68 L CB -0.871 41.367 42.059 0.297 0.000 0.898 68 L HN 0.062 nan 8.230 nan 0.000 0.433 69 G N 0.065 109.039 108.800 0.290 0.000 2.649 69 G HA2 -0.385 3.577 3.960 0.003 0.000 0.220 69 G HA3 -0.385 3.577 3.960 0.003 0.000 0.220 69 G C 1.638 176.717 174.900 0.299 0.000 1.189 69 G CA 1.179 46.483 45.100 0.340 0.000 0.777 69 G HN 0.305 nan 8.290 nan 0.000 0.602 70 K N 0.285 120.783 120.400 0.164 0.000 2.000 70 K HA -0.160 4.161 4.320 0.003 0.000 0.218 70 K C 2.327 179.018 176.600 0.152 0.000 1.053 70 K CA 1.894 58.248 56.287 0.111 0.000 0.946 70 K CB -0.365 32.173 32.500 0.063 0.000 0.723 70 K HN 0.389 nan 8.250 nan 0.000 0.446 71 D N 0.895 121.423 120.400 0.213 0.000 2.097 71 D HA -0.190 4.452 4.640 0.003 0.000 0.195 71 D C 2.193 178.695 176.300 0.336 0.000 0.989 71 D CA 0.956 55.153 54.000 0.328 0.000 0.827 71 D CB -0.421 40.631 40.800 0.421 0.000 0.966 71 D HN 0.135 nan 8.370 nan 0.000 0.456 72 L N 0.951 122.356 121.223 0.304 0.000 1.997 72 L HA -0.254 4.087 4.340 0.003 0.000 0.216 72 L C 2.696 179.667 176.870 0.168 0.000 1.074 72 L CA 1.708 56.687 54.840 0.231 0.000 0.763 72 L CB -0.678 41.535 42.059 0.257 0.000 0.890 72 L HN 0.059 nan 8.230 nan 0.000 0.434 73 T N -1.489 113.229 114.554 0.274 0.000 2.580 73 T HA -0.348 4.004 4.350 0.003 0.000 0.265 73 T C 1.747 176.550 174.700 0.171 0.000 1.063 73 T CA 1.847 64.151 62.100 0.340 0.000 1.170 73 T CB -0.296 68.732 68.868 0.267 0.000 0.863 73 T HN 0.373 nan 8.240 nan 0.000 0.418 74 Q N 0.475 120.258 119.800 -0.028 0.000 2.077 74 Q HA -0.170 4.172 4.340 0.003 0.000 0.206 74 Q C 2.512 178.336 176.000 -0.292 0.000 0.989 74 Q CA 1.687 57.267 55.803 -0.372 0.000 0.853 74 Q CB -0.390 27.801 28.738 -0.912 0.000 0.907 74 Q HN 0.543 nan 8.270 nan 0.000 0.418 75 A N 1.507 124.367 122.820 0.066 0.000 1.859 75 A HA -0.268 4.054 4.320 0.003 0.000 0.218 75 A C 1.834 179.544 177.584 0.211 0.000 1.209 75 A CA 1.666 53.911 52.037 0.347 0.000 0.639 75 A CB -1.891 17.439 19.000 0.550 0.000 0.835 75 A HN 0.860 nan 8.150 nan 0.000 0.450 76 W N 0.684 122.086 121.300 0.170 0.000 2.283 76 W HA -0.355 4.306 4.660 0.003 0.000 0.335 76 W C 2.351 178.935 176.519 0.109 0.000 1.313 76 W CA 3.246 60.706 57.345 0.192 0.000 1.263 76 W CB -0.922 28.604 29.460 0.110 0.000 1.141 76 W HN 0.504 nan 8.180 nan 0.000 0.468 77 A N 0.688 123.546 122.820 0.064 0.000 1.929 77 A HA -0.306 4.016 4.320 0.003 0.000 0.221 77 A C 2.216 179.662 177.584 -0.230 0.000 1.211 77 A CA 3.243 55.229 52.037 -0.086 0.000 0.657 77 A CB -1.416 17.528 19.000 -0.093 0.000 0.827 77 A HN 0.281 nan 8.150 nan 0.000 0.462 78 V N -0.453 119.335 119.914 -0.209 0.000 2.217 78 V HA -0.348 3.773 4.120 0.003 0.000 0.248 78 V C 3.027 179.010 176.094 -0.185 0.000 1.050 78 V CA 2.591 64.783 62.300 -0.180 0.000 1.007 78 V CB -1.332 30.380 31.823 -0.186 0.000 0.639 78 V HN 0.733 nan 8.190 nan 0.000 0.452 79 A N -1.314 121.392 122.820 -0.190 0.000 2.104 79 A HA -0.305 4.016 4.320 0.003 0.000 0.223 79 A C 2.151 179.526 177.584 -0.349 0.000 1.164 79 A CA 2.465 54.387 52.037 -0.193 0.000 0.659 79 A CB -0.556 18.313 19.000 -0.218 0.000 0.808 79 A HN 0.574 nan 8.150 nan 0.000 0.465 80 M N -1.440 117.893 119.600 -0.445 0.000 2.236 80 M HA -0.072 4.409 4.480 0.003 0.000 0.266 80 M C 2.563 178.793 176.300 -0.117 0.000 1.070 80 M CA 1.269 56.411 55.300 -0.264 0.000 1.137 80 M CB -0.496 32.006 32.600 -0.164 0.000 1.378 80 M HN 0.524 nan 8.290 nan 0.000 0.426 81 A N 0.865 123.617 122.820 -0.113 0.000 1.854 81 A HA -0.068 4.254 4.320 0.003 0.000 0.214 81 A C 1.865 179.425 177.584 -0.039 0.000 1.192 81 A CA 1.035 53.035 52.037 -0.062 0.000 0.611 81 A CB -0.876 18.084 19.000 -0.066 0.000 0.832 81 A HN 0.517 nan 8.150 nan 0.000 0.442 82 L N -0.429 120.772 121.223 -0.038 0.000 2.622 82 L HA 0.177 4.519 4.340 0.003 0.000 0.233 82 L C 1.559 178.422 176.870 -0.011 0.000 1.156 82 L CA 0.311 55.146 54.840 -0.009 0.000 0.866 82 L CB -1.177 40.895 42.059 0.022 0.000 0.980 82 L HN 0.507 nan 8.230 nan 0.000 0.448 83 G N 0.634 109.417 108.800 -0.029 0.000 2.361 83 G HA2 -0.268 3.694 3.960 0.003 0.000 0.294 83 G HA3 -0.268 3.694 3.960 0.003 0.000 0.294 83 G C 0.765 175.653 174.900 -0.020 0.000 1.004 83 G CA 0.578 45.665 45.100 -0.022 0.000 0.870 83 G HN 0.278 nan 8.290 nan 0.000 0.510 84 V N -0.633 119.265 119.914 -0.027 0.000 3.129 84 V HA -0.041 4.081 4.120 0.003 0.000 0.259 84 V C 2.454 178.522 176.094 -0.042 0.000 1.116 84 V CA 2.081 64.374 62.300 -0.011 0.000 1.127 84 V CB -0.238 31.612 31.823 0.046 0.000 0.742 84 V HN 0.629 nan 8.190 nan 0.000 0.474 85 E N 0.812 120.951 120.200 -0.103 0.000 2.240 85 E HA -0.351 4.001 4.350 0.003 0.000 0.236 85 E C 1.809 178.414 176.600 0.008 0.000 1.085 85 E CA 2.250 58.579 56.400 -0.119 0.000 0.979 85 E CB -0.531 29.135 29.700 -0.058 0.000 0.845 85 E HN 0.598 nan 8.360 nan 0.000 0.483 86 D N 0.205 120.619 120.400 0.023 0.000 2.239 86 D HA -0.192 4.449 4.640 0.003 0.000 0.202 86 D C 1.214 177.514 176.300 0.000 0.000 0.993 86 D CA 1.210 55.225 54.000 0.026 0.000 0.874 86 D CB -0.139 40.671 40.800 0.016 0.000 0.922 86 D HN 0.299 nan 8.370 nan 0.000 0.464 87 K N 0.299 120.685 120.400 -0.023 0.000 2.410 87 K HA 0.076 4.398 4.320 0.003 0.000 0.200 87 K C 1.345 177.884 176.600 -0.102 0.000 1.023 87 K CA 0.039 56.295 56.287 -0.051 0.000 1.149 87 K CB 1.022 33.493 32.500 -0.049 0.000 0.859 87 K HN 0.121 nan 8.250 nan 0.000 0.514 88 V N -5.792 114.065 119.914 -0.095 0.000 3.264 88 V HA 0.008 4.130 4.120 0.003 0.000 0.262 88 V C 1.728 177.777 176.094 -0.076 0.000 1.616 88 V CA -0.125 62.054 62.300 -0.202 0.000 1.033 88 V CB 0.337 31.919 31.823 -0.402 0.000 0.865 88 V HN -0.069 nan 8.190 nan 0.000 0.420 89 T N 2.725 117.334 114.554 0.092 0.000 2.594 89 T HA -0.263 4.089 4.350 0.003 0.000 0.266 89 T C 1.848 176.581 174.700 0.055 0.000 1.070 89 T CA 2.929 65.115 62.100 0.145 0.000 1.166 89 T CB -0.390 68.534 68.868 0.093 0.000 0.862 89 T HN 0.432 nan 8.240 nan 0.000 0.436 90 V N 1.968 121.921 119.914 0.065 0.000 2.346 90 V HA -0.050 4.072 4.120 0.003 0.000 0.244 90 V C -0.522 175.622 176.094 0.083 0.000 1.037 90 V CA 1.234 63.609 62.300 0.125 0.000 1.029 90 V CB -1.817 30.049 31.823 0.072 0.000 0.663 90 V HN 0.358 nan 8.190 nan 0.000 0.454 91 P HA -0.155 nan 4.420 nan 0.000 0.216 91 P C 1.958 179.217 177.300 -0.069 0.000 1.153 91 P CA 1.578 64.639 63.100 -0.064 0.000 0.858 91 P CB -0.033 31.566 31.700 -0.167 0.000 0.789 92 L N -2.877 118.248 121.223 -0.165 0.000 2.023 92 L HA -0.135 4.207 4.340 0.003 0.000 0.205 92 L C 2.469 179.251 176.870 -0.146 0.000 1.073 92 L CA 1.181 55.804 54.840 -0.361 0.000 0.745 92 L CB -0.951 40.619 42.059 -0.816 0.000 0.900 92 L HN -0.136 nan 8.230 nan 0.000 0.435 93 F N 0.885 120.934 119.950 0.164 0.000 2.032 93 F HA -0.313 4.216 4.527 0.003 0.000 0.297 93 F C 2.748 178.691 175.800 0.239 0.000 1.125 93 F CA 1.577 59.824 58.000 0.412 0.000 1.202 93 F CB -0.771 38.390 39.000 0.268 0.000 0.958 93 F HN 0.118 nan 8.300 nan 0.000 0.491 94 E N -0.069 120.364 120.200 0.388 0.000 2.012 94 E HA -0.196 4.155 4.350 0.003 0.000 0.197 94 E C 2.590 179.277 176.600 0.147 0.000 1.007 94 E CA 1.329 57.883 56.400 0.256 0.000 0.816 94 E CB -1.366 28.434 29.700 0.168 0.000 0.762 94 E HN 0.433 nan 8.360 nan 0.000 0.451 95 G N 1.540 110.378 108.800 0.064 0.000 2.574 95 G HA2 -0.309 3.653 3.960 0.003 0.000 0.220 95 G HA3 -0.309 3.653 3.960 0.003 0.000 0.220 95 G C 1.832 176.740 174.900 0.014 0.000 1.173 95 G CA 1.976 47.082 45.100 0.009 0.000 0.772 95 G HN 0.194 nan 8.290 nan 0.000 0.585 96 V N -0.077 119.839 119.914 0.003 0.000 2.232 96 V HA -0.163 3.959 4.120 0.003 0.000 0.239 96 V C 2.733 178.834 176.094 0.011 0.000 1.040 96 V CA 2.130 64.398 62.300 -0.054 0.000 0.996 96 V CB -0.945 30.756 31.823 -0.203 0.000 0.638 96 V HN 0.362 nan 8.190 nan 0.000 0.453 97 Q N -0.257 119.602 119.800 0.098 0.000 1.941 97 Q HA -0.192 4.150 4.340 0.003 0.000 0.201 97 Q C 2.468 178.495 176.000 0.046 0.000 0.982 97 Q CA 1.734 57.592 55.803 0.092 0.000 0.839 97 Q CB -0.195 28.628 28.738 0.143 0.000 0.904 97 Q HN 0.454 nan 8.270 nan 0.000 0.427 98 K N -0.236 120.210 120.400 0.076 0.000 1.984 98 K HA -0.129 4.193 4.320 0.003 0.000 0.209 98 K C 2.228 178.854 176.600 0.043 0.000 1.046 98 K CA 1.788 58.096 56.287 0.035 0.000 0.934 98 K CB -0.200 32.370 32.500 0.117 0.000 0.717 98 K HN 0.309 nan 8.250 nan 0.000 0.438 99 T N -1.290 113.302 114.554 0.063 0.000 3.055 99 T HA -0.068 4.283 4.350 0.003 0.000 0.265 99 T C 0.556 175.279 174.700 0.038 0.000 1.111 99 T CA 0.667 62.793 62.100 0.044 0.000 1.118 99 T CB -0.128 68.764 68.868 0.040 0.000 0.909 99 T HN 0.355 nan 8.240 nan 0.000 0.501 100 Q N 0.707 120.533 119.800 0.044 0.000 2.461 100 Q HA -0.181 4.161 4.340 0.003 0.000 0.264 100 Q C 0.575 176.603 176.000 0.045 0.000 1.085 100 Q CA 1.114 56.946 55.803 0.050 0.000 1.006 100 Q CB -2.633 26.136 28.738 0.052 0.000 1.437 100 Q HN 0.899 nan 8.270 nan 0.000 0.514 101 T N -3.157 111.418 114.554 0.034 0.000 3.134 101 T HA 0.477 4.829 4.350 0.003 0.000 0.260 101 T C 0.494 175.209 174.700 0.025 0.000 1.027 101 T CA -0.266 61.850 62.100 0.028 0.000 0.913 101 T CB 0.247 69.126 68.868 0.017 0.000 1.046 101 T HN 0.263 nan 8.240 nan 0.000 0.553 102 I N 1.392 121.981 120.570 0.032 0.000 2.378 102 I HA 0.522 4.694 4.170 0.003 0.000 0.291 102 I C 0.816 176.977 176.117 0.074 0.000 0.992 102 I CA -0.997 60.324 61.300 0.034 0.000 1.154 102 I CB 1.995 39.996 38.000 0.002 0.000 1.315 102 I HN 0.063 nan 8.210 nan 0.000 0.448 103 R N 2.548 123.094 120.500 0.076 0.000 2.650 103 R HA 0.161 4.503 4.340 0.003 0.000 0.212 103 R C 0.122 176.481 176.300 0.097 0.000 0.904 103 R CA 0.019 56.176 56.100 0.094 0.000 1.021 103 R CB 0.912 31.255 30.300 0.071 0.000 1.519 103 R HN 0.706 nan 8.270 nan 0.000 0.639 104 S N -0.970 114.777 115.700 0.078 0.000 2.618 104 S HA 0.597 5.069 4.470 0.003 0.000 0.277 104 S C 0.784 175.425 174.600 0.068 0.000 1.138 104 S CA -0.286 57.957 58.200 0.072 0.000 0.844 104 S CB 1.952 65.179 63.200 0.044 0.000 1.127 104 S HN 0.077 nan 8.310 nan 0.000 0.474 105 A N 1.369 124.225 122.820 0.059 0.000 2.009 105 A HA -0.097 4.225 4.320 0.003 0.000 0.222 105 A C 2.285 179.861 177.584 -0.013 0.000 1.175 105 A CA 2.638 54.690 52.037 0.024 0.000 0.651 105 A CB -1.362 17.604 19.000 -0.056 0.000 0.815 105 A HN 1.160 nan 8.150 nan 0.000 0.459 106 S N -0.874 114.819 115.700 -0.013 0.000 2.412 106 S HA -0.066 4.405 4.470 0.003 0.000 0.223 106 S C 1.583 176.180 174.600 -0.005 0.000 1.048 106 S CA 0.965 59.153 58.200 -0.020 0.000 0.954 106 S CB -0.417 62.767 63.200 -0.028 0.000 0.840 106 S HN 0.521 nan 8.310 nan 0.000 0.503 107 D N 2.183 122.587 120.400 0.006 0.000 2.191 107 D HA -0.182 4.460 4.640 0.003 0.000 0.190 107 D C 1.744 178.044 176.300 -0.000 0.000 1.007 107 D CA 1.856 55.858 54.000 0.004 0.000 0.865 107 D CB -0.623 40.187 40.800 0.017 0.000 0.929 107 D HN 0.525 nan 8.370 nan 0.000 0.447 108 I N 0.034 120.625 120.570 0.035 0.000 2.133 108 I HA -0.202 3.970 4.170 0.003 0.000 0.238 108 I C 2.642 178.823 176.117 0.107 0.000 1.074 108 I CA 0.783 62.136 61.300 0.089 0.000 1.342 108 I CB -0.341 37.767 38.000 0.180 0.000 1.053 108 I HN -0.104 nan 8.210 nan 0.000 0.404 109 R N 1.232 121.753 120.500 0.036 0.000 2.168 109 R HA -0.285 4.057 4.340 0.003 0.000 0.242 109 R C 1.988 178.169 176.300 -0.198 0.000 1.123 109 R CA 2.634 58.637 56.100 -0.162 0.000 0.928 109 R CB -0.548 29.749 30.300 -0.005 0.000 0.873 109 R HN 0.384 nan 8.270 nan 0.000 0.434 110 D N -0.405 119.943 120.400 -0.087 0.000 2.228 110 D HA -0.144 4.498 4.640 0.003 0.000 0.203 110 D C 1.831 178.071 176.300 -0.101 0.000 0.988 110 D CA 1.261 55.213 54.000 -0.079 0.000 0.864 110 D CB -0.062 40.708 40.800 -0.050 0.000 0.928 110 D HN 0.186 nan 8.370 nan 0.000 0.469 111 V N 0.294 120.138 119.914 -0.116 0.000 2.667 111 V HA -0.170 3.952 4.120 0.003 0.000 0.252 111 V C 1.977 177.875 176.094 -0.327 0.000 1.065 111 V CA 1.019 63.190 62.300 -0.215 0.000 1.083 111 V CB -0.473 31.188 31.823 -0.271 0.000 0.692 111 V HN 0.052 nan 8.190 nan 0.000 0.468 112 F N -0.586 119.154 119.950 -0.351 0.000 2.187 112 F HA -0.013 4.516 4.527 0.003 0.000 0.295 112 F C 2.051 177.698 175.800 -0.255 0.000 1.091 112 F CA 0.990 58.773 58.000 -0.362 0.000 1.308 112 F CB -0.665 37.912 39.000 -0.704 0.000 1.030 112 F HN 0.040 nan 8.300 nan 0.000 0.487 113 I N 0.769 121.286 120.570 -0.088 0.000 2.094 113 I HA -0.433 3.738 4.170 0.003 0.000 0.236 113 I C 2.349 178.432 176.117 -0.056 0.000 1.016 113 I CA 1.730 62.995 61.300 -0.058 0.000 1.294 113 I CB -0.927 37.035 38.000 -0.062 0.000 1.006 113 I HN 0.179 nan 8.210 nan 0.000 0.397 114 N N 0.018 118.669 118.700 -0.082 0.000 2.091 114 N HA -0.195 4.547 4.740 0.003 0.000 0.193 114 N C 1.575 177.035 175.510 -0.084 0.000 1.021 114 N CA 1.880 54.882 53.050 -0.081 0.000 0.862 114 N CB -0.215 38.212 38.487 -0.099 0.000 1.018 114 N HN 0.464 nan 8.380 nan 0.000 0.429 115 A N -0.335 122.414 122.820 -0.118 0.000 2.251 115 A HA 0.364 4.686 4.320 0.003 0.000 0.209 115 A C 1.278 178.826 177.584 -0.061 0.000 1.187 115 A CA 0.882 52.852 52.037 -0.113 0.000 0.823 115 A CB 0.042 18.925 19.000 -0.195 0.000 0.846 115 A HN 0.402 nan 8.150 nan 0.000 0.486 116 G N -1.204 107.575 108.800 -0.035 0.000 2.145 116 G HA2 -0.116 3.846 3.960 0.003 0.000 0.145 116 G HA3 -0.116 3.846 3.960 0.003 0.000 0.145 116 G C -0.262 174.650 174.900 0.020 0.000 1.017 116 G CA -0.077 45.018 45.100 -0.008 0.000 0.682 116 G HN 0.321 nan 8.290 nan 0.000 0.504 117 I N 1.094 121.687 120.570 0.039 0.000 2.378 117 I HA 0.421 4.593 4.170 0.003 0.000 0.291 117 I C 0.236 176.398 176.117 0.075 0.000 0.992 117 I CA -1.021 60.334 61.300 0.092 0.000 1.154 117 I CB 1.600 39.720 38.000 0.200 0.000 1.315 117 I HN -0.212 nan 8.210 nan 0.000 0.448 118 K N 4.574 125.023 120.400 0.081 0.000 2.349 118 K HA 0.180 4.502 4.320 0.003 0.000 0.289 118 K C 1.306 177.966 176.600 0.100 0.000 1.064 118 K CA 0.105 56.432 56.287 0.066 0.000 0.947 118 K CB 1.150 33.680 32.500 0.050 0.000 1.007 118 K HN 0.905 nan 8.250 nan 0.000 0.478 119 G N 3.574 112.420 108.800 0.076 0.000 2.661 119 G HA2 -0.350 3.612 3.960 0.003 0.000 0.224 119 G HA3 -0.350 3.612 3.960 0.003 0.000 0.224 119 G C 1.201 176.174 174.900 0.121 0.000 1.114 119 G CA 1.316 46.478 45.100 0.103 0.000 0.751 119 G HN 0.720 nan 8.290 nan 0.000 0.609 120 E N 0.877 121.119 120.200 0.070 0.000 2.086 120 E HA -0.052 4.300 4.350 0.003 0.000 0.190 120 E C 2.129 178.756 176.600 0.046 0.000 0.975 120 E CA 1.342 57.767 56.400 0.042 0.000 0.813 120 E CB -0.804 28.909 29.700 0.022 0.000 0.768 120 E HN 0.579 nan 8.360 nan 0.000 0.457 121 E N -0.012 120.226 120.200 0.064 0.000 2.153 121 E HA -0.216 4.136 4.350 0.003 0.000 0.194 121 E C 1.863 178.511 176.600 0.080 0.000 0.988 121 E CA 1.050 57.486 56.400 0.060 0.000 0.811 121 E CB -0.318 29.419 29.700 0.063 0.000 0.746 121 E HN 0.404 nan 8.360 nan 0.000 0.466 122 Y N 0.633 120.922 120.300 -0.017 0.000 2.561 122 Y HA -0.032 4.520 4.550 0.003 0.000 0.291 122 Y C 0.795 176.672 175.900 -0.039 0.000 1.141 122 Y CA 1.240 59.307 58.100 -0.055 0.000 1.303 122 Y CB 0.303 38.712 38.460 -0.086 0.000 1.015 122 Y HN 0.007 nan 8.280 nan 0.000 0.547 123 D N -0.300 120.003 120.400 -0.162 0.000 2.388 123 D HA 0.159 4.801 4.640 0.003 0.000 0.208 123 D C 2.148 178.413 176.300 -0.059 0.000 1.035 123 D CA 0.865 54.737 54.000 -0.214 0.000 0.875 123 D CB -0.112 40.592 40.800 -0.159 0.000 0.984 123 D HN 0.368 nan 8.370 nan 0.000 0.508 124 A N 0.876 123.678 122.820 -0.030 0.000 1.940 124 A HA -0.004 4.317 4.320 0.003 0.000 0.219 124 A C 2.140 179.728 177.584 0.006 0.000 1.176 124 A CA 2.136 54.172 52.037 -0.002 0.000 0.631 124 A CB -0.379 18.622 19.000 0.001 0.000 0.814 124 A HN 0.238 nan 8.150 nan 0.000 0.446 125 A N -2.126 120.687 122.820 -0.012 0.000 2.014 125 A HA 0.113 4.435 4.320 0.003 0.000 0.210 125 A C 1.879 179.444 177.584 -0.033 0.000 1.188 125 A CA 0.681 52.707 52.037 -0.019 0.000 0.731 125 A CB -0.752 18.226 19.000 -0.037 0.000 0.858 125 A HN 0.797 nan 8.150 nan 0.000 0.464 126 W N 2.211 123.342 121.300 -0.282 0.000 2.290 126 W HA -0.228 4.434 4.660 0.003 0.000 0.318 126 W C 0.735 177.143 176.519 -0.184 0.000 1.248 126 W CA 2.194 59.344 57.345 -0.325 0.000 1.263 126 W CB -0.510 28.634 29.460 -0.527 0.000 1.147 126 W HN 0.427 nan 8.180 nan 0.000 0.494 127 N N 0.913 119.726 118.700 0.187 0.000 2.336 127 N HA -0.064 4.678 4.740 0.003 0.000 0.189 127 N C 0.727 176.286 175.510 0.082 0.000 1.113 127 N CA 0.711 53.833 53.050 0.120 0.000 0.858 127 N CB 0.185 38.789 38.487 0.194 0.000 0.970 127 N HN 0.014 nan 8.380 nan 0.000 0.471 128 S N -0.186 115.557 115.700 0.072 0.000 2.614 128 S HA 0.190 4.662 4.470 0.003 0.000 0.265 128 S C 1.026 175.759 174.600 0.222 0.000 1.303 128 S CA -0.543 57.766 58.200 0.181 0.000 1.000 128 S CB 0.494 63.742 63.200 0.079 0.000 0.935 128 S HN -0.056 nan 8.310 nan 0.000 0.551 129 F N 0.993 120.899 119.950 -0.072 0.000 2.163 129 F HA 0.018 4.547 4.527 0.003 0.000 0.297 129 F C 2.626 178.376 175.800 -0.083 0.000 1.094 129 F CA 0.098 58.053 58.000 -0.074 0.000 1.290 129 F CB -1.613 37.355 39.000 -0.053 0.000 1.017 129 F HN 0.396 nan 8.300 nan 0.000 0.483 130 V N -0.136 119.857 119.914 0.132 0.000 2.242 130 V HA -0.381 3.741 4.120 0.003 0.000 0.257 130 V C 2.446 178.523 176.094 -0.029 0.000 1.073 130 V CA 2.118 64.436 62.300 0.029 0.000 1.058 130 V CB -1.114 30.711 31.823 0.003 0.000 0.664 130 V HN 0.200 nan 8.190 nan 0.000 0.451 131 V N -0.581 119.292 119.914 -0.068 0.000 2.270 131 V HA -0.235 3.887 4.120 0.003 0.000 0.245 131 V C 2.532 178.522 176.094 -0.173 0.000 1.043 131 V CA 2.202 64.412 62.300 -0.150 0.000 1.014 131 V CB -0.592 31.087 31.823 -0.239 0.000 0.645 131 V HN 0.554 nan 8.190 nan 0.000 0.447 132 K N -0.042 120.248 120.400 -0.182 0.000 2.044 132 K HA -0.229 4.093 4.320 0.003 0.000 0.210 132 K C 2.397 178.897 176.600 -0.166 0.000 1.049 132 K CA 1.827 57.984 56.287 -0.217 0.000 0.927 132 K CB -0.770 31.568 32.500 -0.270 0.000 0.713 132 K HN 0.486 nan 8.250 nan 0.000 0.443 133 S N 1.406 117.037 115.700 -0.115 0.000 2.380 133 S HA -0.219 4.253 4.470 0.003 0.000 0.229 133 S C 2.067 176.605 174.600 -0.104 0.000 1.050 133 S CA 1.507 59.657 58.200 -0.083 0.000 1.100 133 S CB -0.301 62.879 63.200 -0.034 0.000 0.984 133 S HN 0.174 nan 8.310 nan 0.000 0.434 134 L N 1.427 122.585 121.223 -0.109 0.000 2.043 134 L HA -0.081 4.261 4.340 0.003 0.000 0.212 134 L C 2.555 179.311 176.870 -0.191 0.000 1.075 134 L CA 1.558 56.316 54.840 -0.136 0.000 0.752 134 L CB -1.055 40.936 42.059 -0.114 0.000 0.891 134 L HN 0.280 nan 8.230 nan 0.000 0.432 135 V N -0.394 119.412 119.914 -0.179 0.000 2.215 135 V HA -0.394 3.728 4.120 0.003 0.000 0.246 135 V C 2.672 178.652 176.094 -0.189 0.000 1.047 135 V CA 2.013 64.203 62.300 -0.182 0.000 0.999 135 V CB -1.580 30.131 31.823 -0.187 0.000 0.635 135 V HN 0.534 nan 8.190 nan 0.000 0.450 136 A N -0.403 122.324 122.820 -0.155 0.000 1.909 136 A HA -0.400 3.922 4.320 0.003 0.000 0.221 136 A C 2.118 179.622 177.584 -0.135 0.000 1.223 136 A CA 2.740 54.701 52.037 -0.126 0.000 0.658 136 A CB -0.936 18.003 19.000 -0.102 0.000 0.831 136 A HN 0.725 nan 8.150 nan 0.000 0.462 137 Q N -0.915 118.796 119.800 -0.148 0.000 2.315 137 Q HA -0.325 4.016 4.340 0.003 0.000 0.213 137 Q C 2.151 177.999 176.000 -0.254 0.000 0.994 137 Q CA 2.116 57.830 55.803 -0.148 0.000 0.906 137 Q CB -0.304 28.344 28.738 -0.150 0.000 0.918 137 Q HN 0.894 nan 8.270 nan 0.000 0.427 138 Q N 0.330 119.880 119.800 -0.416 0.000 2.103 138 Q HA -0.046 4.296 4.340 0.003 0.000 0.193 138 Q C 1.818 177.751 176.000 -0.112 0.000 0.986 138 Q CA 0.180 55.700 55.803 -0.470 0.000 0.834 138 Q CB -0.058 28.343 28.738 -0.563 0.000 0.915 138 Q HN 0.262 nan 8.270 nan 0.000 0.483 139 E N 0.864 120.989 120.200 -0.125 0.000 2.276 139 E HA -0.323 4.029 4.350 0.003 0.000 0.226 139 E C 1.931 178.517 176.600 -0.023 0.000 1.090 139 E CA 1.571 57.928 56.400 -0.072 0.000 0.930 139 E CB -0.072 29.575 29.700 -0.089 0.000 0.791 139 E HN 0.097 nan 8.360 nan 0.000 0.467 140 K N -0.190 120.197 120.400 -0.021 0.000 2.211 140 K HA 0.040 4.362 4.320 0.003 0.000 0.201 140 K C 1.977 178.610 176.600 0.055 0.000 1.052 140 K CA 0.784 57.073 56.287 0.004 0.000 0.973 140 K CB 0.118 32.612 32.500 -0.010 0.000 0.766 140 K HN 0.098 nan 8.250 nan 0.000 0.466 141 A N 1.172 124.070 122.820 0.130 0.000 2.015 141 A HA -0.036 4.286 4.320 0.003 0.000 0.219 141 A C 2.246 179.988 177.584 0.263 0.000 1.163 141 A CA 1.648 53.836 52.037 0.251 0.000 0.646 141 A CB -0.420 18.882 19.000 0.504 0.000 0.806 141 A HN 0.402 nan 8.150 nan 0.000 0.448 142 A N 0.112 123.106 122.820 0.290 0.000 1.832 142 A HA 0.210 4.531 4.320 0.003 0.000 0.214 142 A C 2.527 180.051 177.584 -0.099 0.000 1.200 142 A CA 1.962 54.007 52.037 0.013 0.000 0.610 142 A CB -1.313 17.753 19.000 0.110 0.000 0.842 142 A HN 1.173 nan 8.150 nan 0.000 0.444 143 A N -0.204 122.600 122.820 -0.025 0.000 2.054 143 A HA -0.282 4.039 4.320 0.003 0.000 0.223 143 A C 1.685 179.240 177.584 -0.049 0.000 1.169 143 A CA 2.374 54.391 52.037 -0.033 0.000 0.655 143 A CB -0.695 18.296 19.000 -0.017 0.000 0.812 143 A HN 0.512 nan 8.150 nan 0.000 0.462 144 D N -0.851 119.517 120.400 -0.055 0.000 2.137 144 D HA -0.033 4.609 4.640 0.003 0.000 0.202 144 D C 1.599 177.835 176.300 -0.108 0.000 0.970 144 D CA 1.576 55.539 54.000 -0.062 0.000 0.837 144 D CB -0.234 40.542 40.800 -0.040 0.000 0.981 144 D HN 0.446 nan 8.370 nan 0.000 0.475 145 V N -0.518 119.269 119.914 -0.211 0.000 3.219 145 V HA 0.176 4.298 4.120 0.003 0.000 0.377 145 V C -0.102 175.894 176.094 -0.163 0.000 1.275 145 V CA -0.427 61.709 62.300 -0.273 0.000 1.366 145 V CB -1.219 30.154 31.823 -0.749 0.000 1.282 145 V HN 0.087 nan 8.190 nan 0.000 0.487 146 Q N 0.474 120.217 119.800 -0.094 0.000 2.337 146 Q HA -0.209 4.133 4.340 0.003 0.000 0.338 146 Q C -0.496 175.480 176.000 -0.039 0.000 1.211 146 Q CA 0.588 56.362 55.803 -0.047 0.000 1.072 146 Q CB -0.553 28.178 28.738 -0.012 0.000 1.189 146 Q HN 0.731 nan 8.270 nan 0.000 0.295 147 L N 1.657 122.837 121.223 -0.072 0.000 2.325 147 L HA 0.319 4.661 4.340 0.003 0.000 0.278 147 L C 0.871 177.754 176.870 0.022 0.000 1.023 147 L CA 0.057 54.861 54.840 -0.062 0.000 0.811 147 L CB 1.272 43.187 42.059 -0.240 0.000 1.249 147 L HN 0.374 nan 8.230 nan 0.000 0.431 148 R N 2.545 123.059 120.500 0.023 0.000 2.306 148 R HA 0.416 4.758 4.340 0.003 0.000 0.183 148 R C 0.287 176.520 176.300 -0.111 0.000 0.937 148 R CA 0.238 56.324 56.100 -0.024 0.000 1.118 148 R CB 0.352 30.626 30.300 -0.044 0.000 1.224 148 R HN 0.727 nan 8.270 nan 0.000 0.597 149 G N 1.070 109.834 108.800 -0.061 0.000 2.685 149 G HA2 0.568 4.530 3.960 0.003 0.000 0.298 149 G HA3 0.568 4.530 3.960 0.003 0.000 0.298 149 G C -0.803 174.128 174.900 0.052 0.000 1.277 149 G CA -0.394 44.648 45.100 -0.097 0.000 0.986 149 G HN 0.016 nan 8.290 nan 0.000 0.487 150 V N -2.596 117.352 119.914 0.057 0.000 3.159 150 V HA 0.776 4.898 4.120 0.003 0.000 0.308 150 V C -2.474 173.637 176.094 0.028 0.000 1.190 150 V CA -2.037 60.335 62.300 0.119 0.000 1.037 150 V CB 1.506 33.490 31.823 0.269 0.000 1.060 150 V HN 0.720 nan 8.190 nan 0.000 0.437 151 P HA 0.684 nan 4.420 nan 0.000 0.273 151 P C -0.478 176.740 177.300 -0.136 0.000 1.250 151 P CA 0.068 63.092 63.100 -0.126 0.000 0.793 151 P CB 1.021 32.359 31.700 -0.602 0.000 1.011 152 A N -0.137 122.666 122.820 -0.028 0.000 2.586 152 A HA 0.737 5.059 4.320 0.003 0.000 0.291 152 A C -1.462 176.188 177.584 0.109 0.000 1.062 152 A CA -0.513 51.515 52.037 -0.014 0.000 0.666 152 A CB 1.401 20.439 19.000 0.064 0.000 1.281 152 A HN 0.575 nan 8.150 nan 0.000 0.421 153 M N 0.151 119.609 119.600 -0.238 0.000 2.470 153 M HA 0.849 5.331 4.480 0.003 0.000 0.285 153 M C -2.381 173.686 176.300 -0.389 0.000 1.213 153 M CA -0.204 55.117 55.300 0.034 0.000 0.901 153 M CB 1.799 34.504 32.600 0.175 0.000 1.718 153 M HN 0.668 nan 8.290 nan 0.000 0.469 154 F N 2.540 122.592 119.950 0.171 0.000 2.604 154 F HA 0.611 5.139 4.527 0.003 0.000 0.316 154 F C -1.062 174.804 175.800 0.110 0.000 1.136 154 F CA -1.097 56.983 58.000 0.134 0.000 0.989 154 F CB 1.531 40.592 39.000 0.101 0.000 1.258 154 F HN 0.252 nan 8.300 nan 0.000 0.451 155 V N 2.590 122.671 119.914 0.278 0.000 2.394 155 V HA 0.309 4.431 4.120 0.003 0.000 0.282 155 V C 0.153 176.312 176.094 0.108 0.000 1.031 155 V CA -1.271 61.148 62.300 0.199 0.000 0.881 155 V CB 1.265 33.221 31.823 0.221 0.000 0.982 155 V HN 0.847 nan 8.190 nan 0.000 0.451 156 N N 3.123 121.863 118.700 0.068 0.000 2.693 156 N HA -0.233 4.509 4.740 0.003 0.000 0.250 156 N C 1.169 176.654 175.510 -0.040 0.000 1.033 156 N CA 1.185 54.239 53.050 0.005 0.000 0.747 156 N CB -1.010 37.469 38.487 -0.012 0.000 0.964 156 N HN 1.617 nan 8.380 nan 0.000 0.540 157 G N -0.390 108.416 108.800 0.009 0.000 2.390 157 G HA2 -0.365 3.597 3.960 0.003 0.000 0.299 157 G HA3 -0.365 3.597 3.960 0.003 0.000 0.299 157 G C 0.682 175.532 174.900 -0.085 0.000 1.002 157 G CA 1.290 46.386 45.100 -0.007 0.000 0.979 157 G HN 0.656 nan 8.290 nan 0.000 0.513 158 K N -1.721 118.563 120.400 -0.194 0.000 2.511 158 K HA 0.265 4.587 4.320 0.003 0.000 0.206 158 K C -0.498 175.820 176.600 -0.470 0.000 1.333 158 K CA 0.006 55.995 56.287 -0.496 0.000 0.957 158 K CB 0.810 32.706 32.500 -1.007 0.000 1.172 158 K HN 0.271 nan 8.250 nan 0.000 0.547 159 Y N 1.575 121.942 120.300 0.111 0.000 2.327 159 Y HA 0.336 4.887 4.550 0.003 0.000 0.325 159 Y C -0.163 175.808 175.900 0.118 0.000 0.999 159 Y CA -1.092 57.070 58.100 0.103 0.000 1.195 159 Y CB 1.450 39.883 38.460 -0.045 0.000 1.132 159 Y HN -0.024 nan 8.280 nan 0.000 0.455 160 Q N 2.799 122.746 119.800 0.246 0.000 2.318 160 Q HA 0.431 4.773 4.340 0.003 0.000 0.222 160 Q C -1.278 174.692 176.000 -0.050 0.000 1.003 160 Q CA -0.587 55.156 55.803 -0.099 0.000 0.936 160 Q CB 1.002 29.697 28.738 -0.072 0.000 1.204 160 Q HN 0.614 nan 8.270 nan 0.000 0.524 161 L N 3.852 124.954 121.223 -0.202 0.000 2.280 161 L HA 0.259 4.600 4.340 0.003 0.000 0.287 161 L C -0.329 176.567 176.870 0.045 0.000 1.023 161 L CA -0.361 54.464 54.840 -0.025 0.000 0.819 161 L CB 1.175 43.241 42.059 0.013 0.000 1.212 161 L HN 0.678 nan 8.230 nan 0.000 0.420 162 N N 6.331 125.083 118.700 0.085 0.000 2.521 162 N HA 0.219 4.961 4.740 0.003 0.000 0.236 162 N C -2.050 173.565 175.510 0.174 0.000 1.067 162 N CA -1.697 51.408 53.050 0.092 0.000 0.939 162 N CB 1.503 40.009 38.487 0.032 0.000 1.201 162 N HN 0.255 nan 8.380 nan 0.000 0.511 163 P HA 0.020 nan 4.420 nan 0.000 0.236 163 P C 0.656 178.138 177.300 0.303 0.000 1.177 163 P CA 0.660 64.042 63.100 0.469 0.000 0.773 163 P CB 0.454 32.486 31.700 0.553 0.000 0.878 164 Q N -0.808 119.081 119.800 0.149 0.000 2.432 164 Q HA 0.135 4.477 4.340 0.003 0.000 0.205 164 Q C 1.975 178.005 176.000 0.050 0.000 0.945 164 Q CA 0.924 56.762 55.803 0.058 0.000 0.924 164 Q CB -1.287 27.467 28.738 0.026 0.000 1.016 164 Q HN 0.237 nan 8.270 nan 0.000 0.503 165 G N 0.526 109.372 108.800 0.076 0.000 2.708 165 G HA2 0.051 4.013 3.960 0.003 0.000 0.210 165 G HA3 0.051 4.013 3.960 0.003 0.000 0.210 165 G C 0.558 175.489 174.900 0.051 0.000 1.141 165 G CA 0.201 45.322 45.100 0.036 0.000 0.788 165 G HN 0.185 nan 8.290 nan 0.000 0.531 166 M N -0.832 118.833 119.600 0.108 0.000 2.719 166 M HA 0.350 4.832 4.480 0.003 0.000 0.291 166 M C -1.006 175.343 176.300 0.082 0.000 1.264 166 M CA -1.127 54.274 55.300 0.168 0.000 0.811 166 M CB 1.154 34.019 32.600 0.441 0.000 1.756 166 M HN -0.190 nan 8.290 nan 0.000 0.464 167 D N 1.249 121.712 120.400 0.105 0.000 2.390 167 D HA 0.058 4.700 4.640 0.003 0.000 0.236 167 D C 0.576 176.788 176.300 -0.147 0.000 1.189 167 D CA 0.747 54.753 54.000 0.010 0.000 0.887 167 D CB 0.994 41.828 40.800 0.057 0.000 1.198 167 D HN 0.777 nan 8.370 nan 0.000 0.444 168 T N -1.906 112.554 114.554 -0.156 0.000 3.058 168 T HA 0.093 4.445 4.350 0.003 0.000 0.278 168 T C 1.369 175.981 174.700 -0.146 0.000 0.974 168 T CA 0.418 62.374 62.100 -0.240 0.000 0.893 168 T CB -0.213 68.534 68.868 -0.202 0.000 1.138 168 T HN 0.284 nan 8.240 nan 0.000 0.529 169 S N 1.105 116.755 115.700 -0.083 0.000 2.460 169 S HA 0.232 4.704 4.470 0.003 0.000 0.226 169 S C 0.785 175.368 174.600 -0.028 0.000 1.057 169 S CA -0.187 57.982 58.200 -0.051 0.000 0.948 169 S CB -0.396 62.783 63.200 -0.035 0.000 0.822 169 S HN 0.341 nan 8.310 nan 0.000 0.512 170 N N 1.215 119.914 118.700 -0.003 0.000 2.469 170 N HA 0.328 5.070 4.740 0.003 0.000 0.253 170 N C 0.664 176.220 175.510 0.077 0.000 0.970 170 N CA -0.335 52.731 53.050 0.026 0.000 0.940 170 N CB 0.970 39.472 38.487 0.025 0.000 1.128 170 N HN 0.110 nan 8.380 nan 0.000 0.503 171 M N 1.287 120.926 119.600 0.066 0.000 2.200 171 M HA -0.150 4.332 4.480 0.003 0.000 0.261 171 M C 1.375 177.727 176.300 0.087 0.000 1.074 171 M CA 1.480 56.844 55.300 0.106 0.000 1.098 171 M CB -1.163 31.460 32.600 0.037 0.000 1.268 171 M HN 0.500 nan 8.290 nan 0.000 0.432 172 D N 0.313 120.733 120.400 0.033 0.000 2.585 172 D HA -0.188 4.454 4.640 0.003 0.000 0.190 172 D C 2.024 178.338 176.300 0.024 0.000 1.057 172 D CA 1.832 55.841 54.000 0.015 0.000 0.900 172 D CB -0.012 40.794 40.800 0.010 0.000 0.900 172 D HN 0.207 nan 8.370 nan 0.000 0.463 173 V N 0.453 120.400 119.914 0.055 0.000 2.300 173 V HA -0.169 3.953 4.120 0.003 0.000 0.241 173 V C 2.123 178.278 176.094 0.102 0.000 1.034 173 V CA 1.341 63.679 62.300 0.063 0.000 1.021 173 V CB -0.748 31.114 31.823 0.065 0.000 0.662 173 V HN 0.105 nan 8.190 nan 0.000 0.458 174 F N 1.605 121.556 119.950 0.001 0.000 2.085 174 F HA -0.267 4.262 4.527 0.003 0.000 0.299 174 F C 2.141 177.973 175.800 0.054 0.000 1.096 174 F CA 1.997 60.011 58.000 0.024 0.000 1.227 174 F CB -0.904 38.098 39.000 0.003 0.000 0.983 174 F HN -0.020 nan 8.300 nan 0.000 0.482 175 V N 1.017 120.758 119.914 -0.288 0.000 2.215 175 V HA -0.396 3.725 4.120 0.003 0.000 0.249 175 V C 2.609 178.602 176.094 -0.169 0.000 1.054 175 V CA 2.441 64.522 62.300 -0.365 0.000 1.012 175 V CB -1.150 30.551 31.823 -0.204 0.000 0.639 175 V HN 0.387 nan 8.190 nan 0.000 0.448 176 Q N -0.198 119.559 119.800 -0.072 0.000 2.096 176 Q HA -0.289 4.052 4.340 0.003 0.000 0.204 176 Q C 2.229 178.225 176.000 -0.007 0.000 0.982 176 Q CA 2.018 57.807 55.803 -0.023 0.000 0.850 176 Q CB -0.642 28.092 28.738 -0.006 0.000 0.901 176 Q HN 0.760 nan 8.270 nan 0.000 0.422 177 Q N -0.544 119.253 119.800 -0.004 0.000 2.181 177 Q HA -0.196 4.146 4.340 0.003 0.000 0.205 177 Q C 1.735 177.740 176.000 0.008 0.000 0.980 177 Q CA 1.075 56.886 55.803 0.015 0.000 0.862 177 Q CB -0.028 28.746 28.738 0.060 0.000 0.905 177 Q HN 0.399 nan 8.270 nan 0.000 0.429 178 Y N 0.057 120.235 120.300 -0.203 0.000 2.113 178 Y HA -0.202 4.350 4.550 0.003 0.000 0.269 178 Y C 2.268 178.117 175.900 -0.085 0.000 1.098 178 Y CA 1.853 59.823 58.100 -0.216 0.000 1.083 178 Y CB -0.693 37.451 38.460 -0.526 0.000 0.997 178 Y HN 0.161 nan 8.280 nan 0.000 0.476 179 A N 0.345 123.231 122.820 0.109 0.000 1.985 179 A HA -0.349 3.972 4.320 0.003 0.000 0.223 179 A C 2.020 179.613 177.584 0.015 0.000 1.189 179 A CA 2.376 54.454 52.037 0.068 0.000 0.658 179 A CB -1.212 17.821 19.000 0.056 0.000 0.820 179 A HN 0.696 nan 8.150 nan 0.000 0.464 180 D N -0.641 119.772 120.400 0.021 0.000 2.103 180 D HA -0.144 4.497 4.640 0.003 0.000 0.190 180 D C 2.197 178.543 176.300 0.076 0.000 0.997 180 D CA 2.324 56.361 54.000 0.062 0.000 0.833 180 D CB -0.604 40.252 40.800 0.092 0.000 0.961 180 D HN 0.539 nan 8.370 nan 0.000 0.447 181 T N 0.454 115.045 114.554 0.061 0.000 2.721 181 T HA -0.153 4.199 4.350 0.003 0.000 0.268 181 T C 2.244 176.939 174.700 -0.008 0.000 1.038 181 T CA 1.302 63.456 62.100 0.090 0.000 1.145 181 T CB -0.631 68.232 68.868 -0.007 0.000 0.858 181 T HN -0.010 nan 8.240 nan 0.000 0.459 182 V N 1.370 121.248 119.914 -0.061 0.000 2.244 182 V HA -0.143 3.979 4.120 0.003 0.000 0.244 182 V C 2.743 178.831 176.094 -0.011 0.000 1.042 182 V CA 1.412 63.691 62.300 -0.035 0.000 1.006 182 V CB -0.554 31.264 31.823 -0.010 0.000 0.641 182 V HN 0.326 nan 8.190 nan 0.000 0.446 183 K N -0.578 119.827 120.400 0.009 0.000 2.032 183 K HA -0.293 4.029 4.320 0.003 0.000 0.218 183 K C 2.185 178.777 176.600 -0.014 0.000 1.054 183 K CA 2.506 58.799 56.287 0.010 0.000 0.941 183 K CB -0.745 31.772 32.500 0.029 0.000 0.720 183 K HN 0.559 nan 8.250 nan 0.000 0.449 184 Y N 1.397 121.580 120.300 -0.195 0.000 2.139 184 Y HA -0.224 4.328 4.550 0.003 0.000 0.282 184 Y C 1.993 177.694 175.900 -0.331 0.000 1.179 184 Y CA 1.716 59.610 58.100 -0.343 0.000 1.161 184 Y CB -0.308 37.757 38.460 -0.658 0.000 0.970 184 Y HN 0.049 nan 8.280 nan 0.000 0.511 185 L N -0.544 120.512 121.223 -0.279 0.000 2.558 185 L HA -0.018 4.324 4.340 0.003 0.000 0.225 185 L C 2.388 179.187 176.870 -0.120 0.000 1.128 185 L CA 0.889 55.528 54.840 -0.336 0.000 0.868 185 L CB -0.485 41.400 42.059 -0.291 0.000 1.006 185 L HN 0.257 nan 8.230 nan 0.000 0.454 186 S N 0.157 115.801 115.700 -0.093 0.000 2.527 186 S HA -0.053 4.419 4.470 0.003 0.000 0.222 186 S C 0.657 175.221 174.600 -0.060 0.000 0.985 186 S CA 0.145 58.321 58.200 -0.039 0.000 0.921 186 S CB -0.060 63.131 63.200 -0.015 0.000 0.772 186 S HN 0.471 nan 8.310 nan 0.000 0.529 187 E N 0.759 120.887 120.200 -0.120 0.000 3.651 187 E HA 0.564 4.915 4.350 0.003 0.000 0.220 187 E C -0.665 175.819 176.600 -0.193 0.000 1.222 187 E CA -0.377 55.952 56.400 -0.119 0.000 1.114 187 E CB 0.888 30.530 29.700 -0.097 0.000 1.278 187 E HN 0.381 nan 8.360 nan 0.000 0.412 188 K N 0.000 120.301 120.400 -0.166 0.000 2.780 188 K HA 0.000 4.322 4.320 0.003 0.000 0.191 188 K CA 0.000 56.169 56.287 -0.196 0.000 0.838 188 K CB 0.000 32.295 32.500 -0.341 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543