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 3efh_1_B DATA FIRST_RESID 3 DATA SEQUENCE NIKIFSGSSH QDLSQKIADR LGLELGKVVT KKFSNQETCV EIGESVRGED DATA SEQUENCE VYIVQSGCGE INDNLMELLI MINACKIASA SRVTAVIPCF PYARQDKKDK DATA SEQUENCE SRAPISAKLV ANMLSVAGAD HIITMDLHAS QIQGFFDIPV DNLYAEPAVL DATA SEQUENCE KWIRENISEW RNCTIVSPDA GGAKRVTSIA DRLNVDFALI HKERKXXXXX DATA SEQUENCE XXMVLVGDVK DRVAILVDDM ADTCGTICHA ADKLLSAGAT RVYAILTHGI DATA SEQUENCE FSGPAISRIN NACFEAVVVT NTIPQEDKMK HCSKIQVIDI SMILAEAIRR DATA SEQUENCE THNGESVSYL FSHV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.449 175.510 -0.101 0.000 1.280 3 N CA 0.000 53.060 53.050 0.017 0.000 0.885 3 N CB 0.000 38.565 38.487 0.130 0.000 1.341 4 I N 1.582 122.043 120.570 -0.183 0.000 2.377 4 I HA 0.453 4.623 4.170 0.001 0.000 0.293 4 I C -1.144 174.932 176.117 -0.068 0.000 0.987 4 I CA -0.488 60.680 61.300 -0.220 0.000 1.185 4 I CB 0.680 38.437 38.000 -0.406 0.000 1.341 4 I HN -0.136 nan 8.210 nan 0.000 0.455 5 K N 8.692 129.110 120.400 0.029 0.000 2.397 5 K HA 0.539 4.860 4.320 0.001 0.000 0.253 5 K C -1.096 175.531 176.600 0.044 0.000 0.932 5 K CA -0.609 55.670 56.287 -0.014 0.000 0.795 5 K CB 2.538 35.059 32.500 0.036 0.000 1.159 5 K HN 0.536 nan 8.250 nan 0.000 0.424 6 I N 2.928 123.422 120.570 -0.128 0.000 2.378 6 I HA 0.425 4.595 4.170 0.001 0.000 0.291 6 I C -0.402 175.573 176.117 -0.238 0.000 0.992 6 I CA -0.711 60.562 61.300 -0.045 0.000 1.154 6 I CB 0.511 38.482 38.000 -0.049 0.000 1.315 6 I HN 0.347 nan 8.210 nan 0.000 0.448 7 F N 2.739 122.727 119.950 0.063 0.000 2.522 7 F HA 0.391 4.916 4.527 -0.002 0.000 0.324 7 F C 0.712 176.539 175.800 0.045 0.000 1.077 7 F CA -0.669 57.356 58.000 0.042 0.000 0.944 7 F CB 2.063 41.083 39.000 0.033 0.000 1.175 7 F HN 0.367 nan 8.300 nan 0.000 0.468 8 S N 1.271 117.099 115.700 0.215 0.000 2.442 8 S HA 0.689 5.160 4.470 0.001 0.000 0.297 8 S C 0.178 174.861 174.600 0.139 0.000 1.131 8 S CA -0.485 57.801 58.200 0.142 0.000 1.092 8 S CB 0.561 63.818 63.200 0.095 0.000 0.998 8 S HN 0.867 nan 8.310 nan 0.000 0.478 9 G N 2.418 111.283 108.800 0.108 0.000 2.510 9 G HA2 0.528 4.489 3.960 0.001 0.000 0.280 9 G HA3 0.528 4.489 3.960 0.001 0.000 0.280 9 G C 0.282 175.233 174.900 0.084 0.000 1.386 9 G CA 0.183 45.330 45.100 0.079 0.000 1.047 9 G HN 1.394 nan 8.290 nan 0.000 0.527 10 S N -2.366 113.379 115.700 0.074 0.000 3.330 10 S HA -0.292 4.179 4.470 0.001 0.000 0.630 10 S C 1.736 176.410 174.600 0.123 0.000 2.776 10 S CA 2.406 60.675 58.200 0.114 0.000 3.494 10 S CB -1.494 61.794 63.200 0.147 0.000 0.291 10 S HN 2.194 nan 8.310 nan 0.000 1.451 11 S N -0.843 114.974 115.700 0.195 0.000 2.631 11 S HA 0.298 4.768 4.470 0.001 0.000 0.246 11 S C 0.131 174.739 174.600 0.013 0.000 1.068 11 S CA 0.509 58.741 58.200 0.053 0.000 0.995 11 S CB -0.088 63.083 63.200 -0.048 0.000 0.944 11 S HN 0.785 nan 8.310 nan 0.000 0.529 12 H N 3.254 122.334 119.070 0.015 0.000 3.224 12 H HA 0.373 4.929 4.556 0.000 0.000 0.265 12 H C 0.749 176.088 175.328 0.019 0.000 1.461 12 H CA -0.001 56.057 56.048 0.016 0.000 1.509 12 H CB -0.174 29.597 29.762 0.015 0.000 1.686 12 H HN 0.467 nan 8.280 nan 0.000 0.514 13 Q N 2.052 121.911 119.800 0.097 0.000 2.365 13 Q HA -0.049 4.291 4.340 0.001 0.000 0.203 13 Q C 0.521 176.556 176.000 0.058 0.000 0.929 13 Q CA 0.346 56.191 55.803 0.070 0.000 0.948 13 Q CB 0.334 29.096 28.738 0.041 0.000 1.043 13 Q HN 0.765 nan 8.270 nan 0.000 0.505 14 D N 1.144 121.588 120.400 0.073 0.000 2.081 14 D HA -0.245 4.395 4.640 0.001 0.000 0.194 14 D C 1.720 178.047 176.300 0.045 0.000 0.986 14 D CA 0.736 54.769 54.000 0.055 0.000 0.837 14 D CB -0.527 40.313 40.800 0.066 0.000 0.985 14 D HN 0.124 nan 8.370 nan 0.000 0.448 15 L N 0.585 121.839 121.223 0.052 0.000 2.079 15 L HA -0.160 4.181 4.340 0.001 0.000 0.210 15 L C 2.098 178.988 176.870 0.033 0.000 1.081 15 L CA 1.648 56.511 54.840 0.038 0.000 0.752 15 L CB -0.594 41.487 42.059 0.037 0.000 0.896 15 L HN 0.021 nan 8.230 nan 0.000 0.433 16 S N -0.790 114.935 115.700 0.042 0.000 2.353 16 S HA -0.242 4.228 4.470 0.001 0.000 0.222 16 S C 1.883 176.493 174.600 0.015 0.000 1.035 16 S CA 1.340 59.562 58.200 0.036 0.000 1.025 16 S CB -0.439 62.791 63.200 0.049 0.000 0.902 16 S HN 0.512 nan 8.310 nan 0.000 0.440 17 Q N 1.181 120.989 119.800 0.014 0.000 2.096 17 Q HA -0.075 4.265 4.340 0.001 0.000 0.204 17 Q C 2.125 178.122 176.000 -0.003 0.000 0.982 17 Q CA 1.385 57.188 55.803 0.001 0.000 0.850 17 Q CB -0.329 28.411 28.738 0.004 0.000 0.901 17 Q HN 0.549 nan 8.270 nan 0.000 0.422 18 K N 0.017 120.420 120.400 0.004 0.000 2.032 18 K HA -0.114 4.206 4.320 0.001 0.000 0.209 18 K C 2.250 178.846 176.600 -0.006 0.000 1.048 18 K CA 1.245 57.533 56.287 0.001 0.000 0.927 18 K CB -0.255 32.250 32.500 0.008 0.000 0.712 18 K HN 0.191 nan 8.250 nan 0.000 0.441 19 I N 1.199 121.765 120.570 -0.006 0.000 2.163 19 I HA -0.303 3.868 4.170 0.001 0.000 0.243 19 I C 2.591 178.687 176.117 -0.034 0.000 1.085 19 I CA 1.221 62.510 61.300 -0.018 0.000 1.347 19 I CB -0.500 37.492 38.000 -0.013 0.000 1.044 19 I HN 0.155 nan 8.210 nan 0.000 0.408 20 A N 0.833 123.634 122.820 -0.032 0.000 1.865 20 A HA -0.267 4.053 4.320 0.001 0.000 0.217 20 A C 1.973 179.533 177.584 -0.040 0.000 1.191 20 A CA 2.308 54.318 52.037 -0.046 0.000 0.623 20 A CB -0.741 18.231 19.000 -0.047 0.000 0.826 20 A HN 0.370 nan 8.150 nan 0.000 0.444 21 D N -0.334 120.049 120.400 -0.028 0.000 2.106 21 D HA -0.159 4.482 4.640 0.001 0.000 0.191 21 D C 2.036 178.322 176.300 -0.024 0.000 0.997 21 D CA 1.312 55.299 54.000 -0.023 0.000 0.834 21 D CB -0.458 40.333 40.800 -0.015 0.000 0.956 21 D HN 0.432 nan 8.370 nan 0.000 0.448 22 R N 0.037 120.523 120.500 -0.023 0.000 2.293 22 R HA 0.008 4.349 4.340 0.001 0.000 0.219 22 R C 1.672 177.954 176.300 -0.030 0.000 1.091 22 R CA 0.428 56.514 56.100 -0.023 0.000 1.004 22 R CB -0.065 30.223 30.300 -0.020 0.000 0.865 22 R HN 0.294 nan 8.270 nan 0.000 0.469 23 L N -0.641 120.558 121.223 -0.039 0.000 2.693 23 L HA 0.247 4.588 4.340 0.001 0.000 0.235 23 L C 0.838 177.685 176.870 -0.038 0.000 1.127 23 L CA 0.040 54.853 54.840 -0.045 0.000 0.914 23 L CB 0.558 42.575 42.059 -0.069 0.000 1.193 23 L HN 0.295 nan 8.230 nan 0.000 0.502 24 G N 1.334 110.114 108.800 -0.032 0.000 2.198 24 G HA2 -0.268 3.692 3.960 0.001 0.000 0.260 24 G HA3 -0.268 3.692 3.960 0.001 0.000 0.260 24 G C -0.117 174.762 174.900 -0.035 0.000 1.025 24 G CA 0.264 45.347 45.100 -0.028 0.000 0.769 24 G HN 0.267 nan 8.290 nan 0.000 0.507 25 L N -1.075 120.121 121.223 -0.045 0.000 2.333 25 L HA 0.673 5.014 4.340 0.001 0.000 0.263 25 L C 0.303 177.136 176.870 -0.062 0.000 1.014 25 L CA -1.128 53.678 54.840 -0.058 0.000 0.820 25 L CB 1.897 43.911 42.059 -0.075 0.000 1.352 25 L HN 0.150 nan 8.230 nan 0.000 0.421 26 E N 0.993 121.149 120.200 -0.074 0.000 2.227 26 E HA 0.494 4.844 4.350 0.001 0.000 0.268 26 E C -1.098 175.427 176.600 -0.126 0.000 0.990 26 E CA -0.829 55.523 56.400 -0.080 0.000 0.856 26 E CB 2.041 31.700 29.700 -0.068 0.000 1.159 26 E HN 0.328 nan 8.360 nan 0.000 0.401 27 L N 1.593 122.743 121.223 -0.122 0.000 2.416 27 L HA 0.212 4.553 4.340 0.001 0.000 0.272 27 L C 0.985 177.690 176.870 -0.276 0.000 1.161 27 L CA -0.301 54.428 54.840 -0.184 0.000 0.845 27 L CB 0.367 42.368 42.059 -0.096 0.000 1.119 27 L HN 0.614 nan 8.230 nan 0.000 0.464 28 G N 1.315 109.749 108.800 -0.609 0.000 2.554 28 G HA2 0.361 4.322 3.960 0.001 0.000 0.238 28 G HA3 0.361 4.322 3.960 0.001 0.000 0.238 28 G C -0.016 174.773 174.900 -0.186 0.000 1.259 28 G CA -0.421 44.223 45.100 -0.760 0.000 0.843 28 G HN 0.688 nan 8.290 nan 0.000 0.582 29 K N 0.041 120.475 120.400 0.058 0.000 2.379 29 K HA 0.545 4.865 4.320 0.001 0.000 0.284 29 K C -0.280 176.491 176.600 0.284 0.000 1.044 29 K CA -0.315 56.059 56.287 0.144 0.000 0.974 29 K CB 0.811 33.367 32.500 0.093 0.000 0.962 29 K HN 0.940 nan 8.250 nan 0.000 0.474 30 V N 2.073 122.106 119.914 0.199 0.000 2.569 30 V HA 0.437 4.557 4.120 0.001 0.000 0.301 30 V C -0.258 175.877 176.094 0.068 0.000 1.044 30 V CA -1.176 61.211 62.300 0.145 0.000 0.874 30 V CB 1.340 33.262 31.823 0.164 0.000 1.002 30 V HN 0.685 nan 8.190 nan 0.000 0.424 31 V N 4.391 124.326 119.914 0.035 0.000 2.407 31 V HA 0.681 4.802 4.120 0.001 0.000 0.278 31 V C 0.062 176.147 176.094 -0.014 0.000 1.037 31 V CA 0.603 62.908 62.300 0.008 0.000 0.900 31 V CB 1.656 33.480 31.823 0.001 0.000 0.983 31 V HN 1.011 nan 8.190 nan 0.000 0.459 32 T N 6.907 121.446 114.554 -0.025 0.000 2.815 32 T HA 0.516 4.867 4.350 0.001 0.000 0.289 32 T C -0.654 173.997 174.700 -0.083 0.000 1.000 32 T CA -0.513 61.558 62.100 -0.048 0.000 0.958 32 T CB 1.238 70.089 68.868 -0.028 0.000 0.944 32 T HN 0.726 nan 8.240 nan 0.000 0.442 33 K N 2.512 122.831 120.400 -0.134 0.000 2.207 33 K HA 0.622 4.942 4.320 0.001 0.000 0.255 33 K C -0.504 175.903 176.600 -0.322 0.000 0.941 33 K CA -0.631 55.523 56.287 -0.222 0.000 0.825 33 K CB 1.366 33.709 32.500 -0.262 0.000 1.119 33 K HN 0.335 nan 8.250 nan 0.000 0.430 34 K N 2.553 122.755 120.400 -0.330 0.000 2.443 34 K HA 0.396 4.716 4.320 0.001 0.000 0.252 34 K C -0.965 175.449 176.600 -0.310 0.000 0.933 34 K CA -0.687 55.418 56.287 -0.305 0.000 0.792 34 K CB 1.205 33.636 32.500 -0.116 0.000 1.185 34 K HN 0.256 nan 8.250 nan 0.000 0.425 35 F N 0.784 120.737 119.950 0.005 0.000 2.368 35 F HA 0.186 4.714 4.527 0.001 0.000 0.308 35 F C 2.188 177.991 175.800 0.005 0.000 1.198 35 F CA 0.162 58.165 58.000 0.004 0.000 1.130 35 F CB 0.273 39.275 39.000 0.002 0.000 1.300 35 F HN 0.769 nan 8.300 nan 0.000 0.537 36 S N 0.037 115.871 115.700 0.224 0.000 2.442 36 S HA -0.203 4.267 4.470 0.001 0.000 0.236 36 S C 1.774 176.436 174.600 0.103 0.000 1.007 36 S CA 1.534 59.805 58.200 0.118 0.000 0.965 36 S CB -0.812 62.438 63.200 0.084 0.000 0.773 36 S HN 0.607 nan 8.310 nan 0.000 0.504 37 N N 0.379 119.161 118.700 0.138 0.000 2.519 37 N HA -0.101 4.640 4.740 0.001 0.000 0.186 37 N C 0.690 176.262 175.510 0.103 0.000 1.062 37 N CA 0.654 53.767 53.050 0.104 0.000 0.910 37 N CB -0.214 38.336 38.487 0.105 0.000 0.958 37 N HN 0.383 nan 8.380 nan 0.000 0.445 38 Q N -0.385 119.483 119.800 0.113 0.000 2.406 38 Q HA -0.254 4.087 4.340 0.001 0.000 0.236 38 Q C -0.656 175.394 176.000 0.083 0.000 0.799 38 Q CA 1.043 56.891 55.803 0.076 0.000 1.286 38 Q CB -1.889 26.879 28.738 0.051 0.000 1.615 38 Q HN 0.671 nan 8.270 nan 0.000 0.621 39 E N 0.183 120.478 120.200 0.159 0.000 2.480 39 E HA 0.113 4.464 4.350 0.001 0.000 0.258 39 E C -0.779 175.874 176.600 0.089 0.000 0.984 39 E CA 0.739 57.249 56.400 0.185 0.000 0.930 39 E CB 0.523 30.440 29.700 0.361 0.000 0.936 39 E HN 0.178 nan 8.360 nan 0.000 0.466 40 T N 5.013 119.588 114.554 0.036 0.000 2.771 40 T HA 0.318 4.668 4.350 0.001 0.000 0.281 40 T C -0.670 174.004 174.700 -0.043 0.000 0.982 40 T CA -0.602 61.478 62.100 -0.034 0.000 0.978 40 T CB 0.638 69.496 68.868 -0.017 0.000 0.930 40 T HN 0.455 nan 8.240 nan 0.000 0.447 41 C N 3.551 122.786 119.300 -0.109 0.000 2.355 41 C HA 0.795 5.256 4.460 0.001 0.000 0.332 41 C C 0.178 175.125 174.990 -0.072 0.000 1.255 41 C CA -0.747 58.221 59.018 -0.084 0.000 1.792 41 C CB 0.470 28.129 27.740 -0.135 0.000 2.300 41 C HN 0.663 nan 8.230 nan 0.000 0.515 42 V N 2.620 122.503 119.914 -0.050 0.000 2.656 42 V HA 0.539 4.660 4.120 0.001 0.000 0.307 42 V C -0.471 175.593 176.094 -0.049 0.000 1.051 42 V CA -0.368 61.901 62.300 -0.052 0.000 0.893 42 V CB 1.885 33.672 31.823 -0.059 0.000 0.999 42 V HN 0.917 nan 8.190 nan 0.000 0.426 43 E N 4.307 124.481 120.200 -0.044 0.000 2.279 43 E HA 0.388 4.738 4.350 0.001 0.000 0.252 43 E C -1.047 175.532 176.600 -0.036 0.000 0.894 43 E CA -0.712 55.666 56.400 -0.037 0.000 0.785 43 E CB 1.143 30.831 29.700 -0.020 0.000 1.237 43 E HN 0.521 nan 8.360 nan 0.000 0.418 44 I N 4.374 124.900 120.570 -0.072 0.000 2.578 44 I HA 0.017 4.188 4.170 0.001 0.000 0.286 44 I C 1.546 177.677 176.117 0.022 0.000 1.126 44 I CA 0.713 61.962 61.300 -0.085 0.000 1.380 44 I CB 0.288 38.163 38.000 -0.208 0.000 1.408 44 I HN 0.820 nan 8.210 nan 0.000 0.532 45 G N 6.424 115.284 108.800 0.100 0.000 2.679 45 G HA2 -0.062 3.899 3.960 0.001 0.000 0.212 45 G HA3 -0.062 3.899 3.960 0.001 0.000 0.212 45 G C 0.500 175.459 174.900 0.098 0.000 1.137 45 G CA 0.106 45.261 45.100 0.092 0.000 0.787 45 G HN 0.770 nan 8.290 nan 0.000 0.534 46 E N -1.142 119.143 120.200 0.142 0.000 2.390 46 E HA 0.456 4.806 4.350 0.001 0.000 0.277 46 E C -1.278 175.397 176.600 0.125 0.000 0.939 46 E CA -0.868 55.606 56.400 0.124 0.000 0.769 46 E CB 0.824 30.600 29.700 0.127 0.000 1.251 46 E HN -0.104 nan 8.360 nan 0.000 0.450 47 S N 0.459 116.209 115.700 0.084 0.000 2.537 47 S HA 0.089 4.559 4.470 0.001 0.000 0.286 47 S C 0.706 175.362 174.600 0.092 0.000 1.299 47 S CA 0.109 58.349 58.200 0.066 0.000 1.067 47 S CB 0.465 63.691 63.200 0.044 0.000 0.864 47 S HN 0.723 nan 8.310 nan 0.000 0.494 48 V N 3.222 123.182 119.914 0.076 0.000 3.380 48 V HA 0.467 4.587 4.120 0.001 0.000 0.307 48 V C 0.692 176.814 176.094 0.047 0.000 1.434 48 V CA -0.513 61.839 62.300 0.087 0.000 1.075 48 V CB -0.700 31.181 31.823 0.097 0.000 0.954 48 V HN 0.819 nan 8.190 nan 0.000 0.444 49 R N 1.596 122.116 120.500 0.033 0.000 2.494 49 R HA 0.306 4.647 4.340 0.001 0.000 0.291 49 R C 1.511 177.826 176.300 0.025 0.000 0.953 49 R CA 1.497 57.610 56.100 0.022 0.000 1.098 49 R CB -0.081 30.230 30.300 0.018 0.000 0.911 49 R HN 0.969 nan 8.270 nan 0.000 0.407 50 G N 2.750 111.562 108.800 0.020 0.000 2.189 50 G HA2 -0.334 3.627 3.960 0.001 0.000 0.267 50 G HA3 -0.334 3.627 3.960 0.001 0.000 0.267 50 G C -0.112 174.806 174.900 0.029 0.000 0.975 50 G CA 0.726 45.840 45.100 0.023 0.000 0.644 50 G HN 0.637 nan 8.290 nan 0.000 0.537 51 E N -0.198 120.020 120.200 0.029 0.000 2.250 51 E HA 0.493 4.843 4.350 0.001 0.000 0.265 51 E C -0.799 175.810 176.600 0.014 0.000 1.033 51 E CA -0.759 55.659 56.400 0.030 0.000 0.888 51 E CB 0.905 30.631 29.700 0.043 0.000 1.151 51 E HN 0.078 nan 8.360 nan 0.000 0.412 52 D N 1.433 121.832 120.400 -0.001 0.000 2.479 52 D HA 0.172 4.813 4.640 0.001 0.000 0.218 52 D C -1.337 174.944 176.300 -0.032 0.000 1.131 52 D CA -0.287 53.694 54.000 -0.033 0.000 0.916 52 D CB 0.383 41.184 40.800 0.002 0.000 1.022 52 D HN -0.001 nan 8.370 nan 0.000 0.515 53 V N 4.570 124.419 119.914 -0.108 0.000 2.465 53 V HA 0.270 4.390 4.120 0.001 0.000 0.279 53 V C -0.497 175.475 176.094 -0.204 0.000 1.045 53 V CA -0.449 61.852 62.300 0.002 0.000 0.938 53 V CB 0.740 32.602 31.823 0.066 0.000 0.986 53 V HN 0.340 nan 8.190 nan 0.000 0.467 54 Y N 4.706 125.075 120.300 0.115 0.000 2.326 54 Y HA 0.610 5.157 4.550 -0.005 0.000 0.331 54 Y C 0.056 176.044 175.900 0.147 0.000 0.962 54 Y CA -0.680 57.482 58.100 0.103 0.000 1.167 54 Y CB 1.538 40.035 38.460 0.061 0.000 1.148 54 Y HN 0.443 nan 8.280 nan 0.000 0.463 55 I N 4.629 125.330 120.570 0.219 0.000 2.354 55 I HA 0.357 4.527 4.170 0.001 0.000 0.286 55 I C -0.774 175.436 176.117 0.155 0.000 1.007 55 I CA -0.927 60.486 61.300 0.189 0.000 1.167 55 I CB 1.070 39.135 38.000 0.109 0.000 1.320 55 I HN 0.239 nan 8.210 nan 0.000 0.458 56 V N 5.723 125.726 119.914 0.149 0.000 2.432 56 V HA 0.273 4.393 4.120 0.001 0.000 0.275 56 V C -0.028 176.116 176.094 0.084 0.000 1.043 56 V CA -0.513 61.854 62.300 0.111 0.000 0.925 56 V CB 1.321 33.202 31.823 0.097 0.000 0.985 56 V HN 0.628 nan 8.190 nan 0.000 0.466 57 Q N 3.374 123.211 119.800 0.061 0.000 2.357 57 Q HA 0.530 4.870 4.340 0.001 0.000 0.266 57 Q C -0.591 175.414 176.000 0.009 0.000 1.021 57 Q CA 0.216 56.038 55.803 0.033 0.000 0.784 57 Q CB 1.714 30.463 28.738 0.017 0.000 1.243 57 Q HN 0.835 nan 8.270 nan 0.000 0.465 58 S N 2.086 117.781 115.700 -0.009 0.000 2.536 58 S HA 0.950 5.421 4.470 0.001 0.000 0.298 58 S C -0.001 174.493 174.600 -0.177 0.000 1.083 58 S CA 0.363 58.527 58.200 -0.060 0.000 0.995 58 S CB 1.218 64.403 63.200 -0.025 0.000 1.058 58 S HN 0.880 nan 8.310 nan 0.000 0.488 59 G N 1.103 109.750 108.800 -0.256 0.000 2.313 59 G HA2 -0.008 3.952 3.960 0.001 0.000 0.098 59 G HA3 -0.008 3.952 3.960 0.001 0.000 0.098 59 G C 0.510 175.260 174.900 -0.249 0.000 1.736 59 G CA 0.513 45.362 45.100 -0.417 0.000 1.073 59 G HN 1.782 nan 8.290 nan 0.000 0.293 60 C N 1.911 121.112 119.300 -0.164 0.000 4.365 60 C HA -0.036 4.425 4.460 0.001 0.000 0.299 60 C C 1.963 176.892 174.990 -0.102 0.000 1.409 60 C CA 1.720 60.660 59.018 -0.130 0.000 2.007 60 C CB -1.661 25.996 27.740 -0.137 0.000 1.264 60 C HN 1.944 nan 8.230 nan 0.000 0.777 61 G N -0.864 107.889 108.800 -0.079 0.000 2.727 61 G HA2 0.264 4.225 3.960 0.001 0.000 0.203 61 G HA3 0.264 4.225 3.960 0.001 0.000 0.203 61 G C 0.356 175.249 174.900 -0.012 0.000 1.117 61 G CA 0.621 45.706 45.100 -0.025 0.000 0.817 61 G HN 0.555 nan 8.290 nan 0.000 0.553 62 E N 0.695 120.891 120.200 -0.008 0.000 2.437 62 E HA 0.309 4.660 4.350 0.001 0.000 0.238 62 E C 0.566 177.161 176.600 -0.009 0.000 0.969 62 E CA -0.496 55.904 56.400 -0.001 0.000 0.759 62 E CB 1.465 31.177 29.700 0.021 0.000 1.283 62 E HN 0.229 nan 8.360 nan 0.000 0.416 63 I N 3.641 124.194 120.570 -0.028 0.000 2.286 63 I HA -0.269 3.902 4.170 0.001 0.000 0.248 63 I C 1.203 177.345 176.117 0.043 0.000 1.115 63 I CA 1.035 62.319 61.300 -0.026 0.000 1.392 63 I CB 0.367 38.304 38.000 -0.105 0.000 1.065 63 I HN 0.280 nan 8.210 nan 0.000 0.418 64 N N 0.908 119.646 118.700 0.064 0.000 2.207 64 N HA -0.150 4.591 4.740 0.001 0.000 0.182 64 N C 1.352 176.883 175.510 0.034 0.000 1.020 64 N CA 1.334 54.427 53.050 0.072 0.000 0.858 64 N CB -0.448 38.084 38.487 0.075 0.000 0.991 64 N HN 0.390 nan 8.380 nan 0.000 0.427 65 D N 1.422 121.839 120.400 0.028 0.000 2.104 65 D HA -0.098 4.542 4.640 0.001 0.000 0.194 65 D C 1.515 177.824 176.300 0.016 0.000 0.994 65 D CA 0.867 54.880 54.000 0.023 0.000 0.830 65 D CB -0.418 40.398 40.800 0.027 0.000 0.959 65 D HN 0.211 nan 8.370 nan 0.000 0.452 66 N N 0.866 119.573 118.700 0.011 0.000 2.120 66 N HA -0.112 4.628 4.740 0.001 0.000 0.188 66 N C 1.931 177.437 175.510 -0.006 0.000 1.024 66 N CA 0.228 53.279 53.050 0.001 0.000 0.852 66 N CB -0.373 38.102 38.487 -0.021 0.000 1.003 66 N HN 0.213 nan 8.380 nan 0.000 0.424 67 L N 0.485 121.706 121.223 -0.004 0.000 2.027 67 L HA -0.054 4.287 4.340 0.001 0.000 0.206 67 L C 1.945 178.806 176.870 -0.016 0.000 1.074 67 L CA 1.266 56.096 54.840 -0.016 0.000 0.745 67 L CB -0.308 41.747 42.059 -0.007 0.000 0.898 67 L HN 0.105 nan 8.230 nan 0.000 0.433 68 M N -0.255 119.341 119.600 -0.007 0.000 2.132 68 M HA -0.223 4.258 4.480 0.001 0.000 0.263 68 M C 2.042 178.338 176.300 -0.006 0.000 1.065 68 M CA 1.416 56.711 55.300 -0.008 0.000 1.122 68 M CB -1.039 31.561 32.600 -0.000 0.000 1.365 68 M HN 0.333 nan 8.290 nan 0.000 0.411 69 E N 0.169 120.368 120.200 -0.002 0.000 2.058 69 E HA -0.243 4.108 4.350 0.001 0.000 0.194 69 E C 1.991 178.587 176.600 -0.006 0.000 0.997 69 E CA 1.195 57.594 56.400 -0.003 0.000 0.801 69 E CB -0.063 29.641 29.700 0.007 0.000 0.746 69 E HN 0.248 nan 8.360 nan 0.000 0.450 70 L N 1.059 122.280 121.223 -0.002 0.000 1.989 70 L HA -0.196 4.145 4.340 0.001 0.000 0.211 70 L C 2.200 179.066 176.870 -0.007 0.000 1.071 70 L CA 1.675 56.515 54.840 -0.000 0.000 0.749 70 L CB -0.675 41.385 42.059 0.001 0.000 0.890 70 L HN 0.234 nan 8.230 nan 0.000 0.431 71 L N -1.067 120.151 121.223 -0.009 0.000 2.079 71 L HA -0.263 4.077 4.340 0.001 0.000 0.210 71 L C 2.561 179.421 176.870 -0.017 0.000 1.081 71 L CA 1.559 56.394 54.840 -0.010 0.000 0.752 71 L CB -0.509 41.542 42.059 -0.013 0.000 0.896 71 L HN 0.314 nan 8.230 nan 0.000 0.433 72 I N -0.796 119.762 120.570 -0.020 0.000 2.252 72 I HA -0.319 3.852 4.170 0.001 0.000 0.245 72 I C 2.636 178.725 176.117 -0.046 0.000 1.102 72 I CA 1.396 62.680 61.300 -0.027 0.000 1.385 72 I CB -0.142 37.844 38.000 -0.022 0.000 1.064 72 I HN 0.254 nan 8.210 nan 0.000 0.414 73 M N 0.071 119.640 119.600 -0.052 0.000 2.086 73 M HA -0.220 4.260 4.480 0.001 0.000 0.261 73 M C 2.419 178.661 176.300 -0.097 0.000 1.067 73 M CA 1.997 57.242 55.300 -0.091 0.000 1.116 73 M CB -0.452 32.100 32.600 -0.080 0.000 1.348 73 M HN 0.178 nan 8.290 nan 0.000 0.407 74 I N 0.328 120.864 120.570 -0.056 0.000 2.118 74 I HA -0.390 3.781 4.170 0.001 0.000 0.241 74 I C 2.454 178.541 176.117 -0.049 0.000 1.070 74 I CA 1.508 62.781 61.300 -0.044 0.000 1.327 74 I CB -0.729 37.264 38.000 -0.012 0.000 1.034 74 I HN 0.484 nan 8.210 nan 0.000 0.405 75 N N 0.939 119.615 118.700 -0.040 0.000 2.043 75 N HA -0.217 4.524 4.740 0.001 0.000 0.193 75 N C 1.989 177.470 175.510 -0.049 0.000 1.037 75 N CA 1.700 54.729 53.050 -0.035 0.000 0.851 75 N CB -0.006 38.465 38.487 -0.026 0.000 1.027 75 N HN 0.358 nan 8.380 nan 0.000 0.422 76 A N 0.799 123.579 122.820 -0.068 0.000 1.917 76 A HA -0.201 4.120 4.320 0.001 0.000 0.219 76 A C 2.771 180.296 177.584 -0.099 0.000 1.182 76 A CA 1.683 53.670 52.037 -0.084 0.000 0.633 76 A CB -1.096 17.838 19.000 -0.111 0.000 0.819 76 A HN 0.613 nan 8.150 nan 0.000 0.448 77 C N -1.477 117.749 119.300 -0.124 0.000 2.466 77 C HA 0.026 4.486 4.460 0.001 0.000 0.278 77 C C 2.659 177.609 174.990 -0.067 0.000 1.288 77 C CA 1.343 60.288 59.018 -0.122 0.000 1.722 77 C CB -0.811 26.839 27.740 -0.150 0.000 2.017 77 C HN 0.645 nan 8.230 nan 0.000 0.488 78 K N 0.818 121.186 120.400 -0.053 0.000 2.148 78 K HA -0.007 4.313 4.320 0.001 0.000 0.204 78 K C 1.383 177.968 176.600 -0.025 0.000 1.050 78 K CA 1.228 57.496 56.287 -0.032 0.000 0.942 78 K CB -0.329 32.157 32.500 -0.023 0.000 0.724 78 K HN 0.332 nan 8.250 nan 0.000 0.446 79 I N -0.195 120.357 120.570 -0.030 0.000 3.030 79 I HA 0.042 4.213 4.170 0.001 0.000 0.270 79 I C 1.129 177.233 176.117 -0.022 0.000 1.211 79 I CA 0.426 61.712 61.300 -0.023 0.000 1.479 79 I CB -0.019 37.967 38.000 -0.023 0.000 1.105 79 I HN 0.079 nan 8.210 nan 0.000 0.447 80 A N -0.775 122.027 122.820 -0.030 0.000 2.411 80 A HA 0.293 4.614 4.320 0.001 0.000 0.251 80 A C 1.214 178.790 177.584 -0.013 0.000 1.317 80 A CA 0.406 52.429 52.037 -0.024 0.000 0.904 80 A CB -0.497 18.482 19.000 -0.036 0.000 0.993 80 A HN 0.205 nan 8.150 nan 0.000 0.504 81 S N -1.907 113.786 115.700 -0.012 0.000 3.672 81 S HA -0.164 4.307 4.470 0.001 0.000 0.319 81 S C 0.617 175.216 174.600 -0.002 0.000 1.151 81 S CA 0.309 58.507 58.200 -0.005 0.000 0.911 81 S CB -2.215 60.985 63.200 0.001 0.000 0.939 81 S HN 1.805 nan 8.310 nan 0.000 0.524 82 A N 1.084 123.899 122.820 -0.008 0.000 2.531 82 A HA 0.538 4.859 4.320 0.001 0.000 0.236 82 A C 1.469 179.049 177.584 -0.006 0.000 1.062 82 A CA 0.711 52.745 52.037 -0.006 0.000 0.760 82 A CB 0.249 19.237 19.000 -0.019 0.000 0.995 82 A HN 0.903 nan 8.150 nan 0.000 0.501 83 S N 1.840 117.540 115.700 -0.001 0.000 2.368 83 S HA -0.024 4.446 4.470 0.001 0.000 0.224 83 S C 1.001 175.593 174.600 -0.013 0.000 1.029 83 S CA 1.240 59.440 58.200 0.001 0.000 0.988 83 S CB -0.110 63.099 63.200 0.015 0.000 0.838 83 S HN 0.749 nan 8.310 nan 0.000 0.462 84 R N -0.128 120.350 120.500 -0.036 0.000 2.566 84 R HA 0.502 4.842 4.340 0.001 0.000 0.271 84 R C -2.233 173.996 176.300 -0.117 0.000 1.071 84 R CA -0.454 55.607 56.100 -0.066 0.000 0.915 84 R CB 2.277 32.531 30.300 -0.077 0.000 1.228 84 R HN 0.170 nan 8.270 nan 0.000 0.449 85 V N 2.806 122.659 119.914 -0.101 0.000 2.378 85 V HA 0.391 4.511 4.120 0.001 0.000 0.288 85 V C -0.249 175.773 176.094 -0.120 0.000 1.016 85 V CA -0.472 61.758 62.300 -0.117 0.000 0.840 85 V CB 1.925 33.712 31.823 -0.060 0.000 0.994 85 V HN 0.718 nan 8.190 nan 0.000 0.431 86 T N 4.522 118.946 114.554 -0.218 0.000 2.779 86 T HA 0.634 4.985 4.350 0.001 0.000 0.280 86 T C 0.125 174.820 174.700 -0.008 0.000 0.987 86 T CA -0.244 61.790 62.100 -0.110 0.000 0.966 86 T CB 1.508 70.248 68.868 -0.213 0.000 0.933 86 T HN 0.841 nan 8.240 nan 0.000 0.442 87 A N 3.287 126.123 122.820 0.028 0.000 2.276 87 A HA 0.582 4.903 4.320 0.001 0.000 0.300 87 A C 0.009 177.643 177.584 0.083 0.000 1.235 87 A CA -0.543 51.528 52.037 0.056 0.000 0.867 87 A CB 0.156 19.187 19.000 0.051 0.000 1.137 87 A HN 0.699 nan 8.150 nan 0.000 0.527 88 V N 4.997 124.984 119.914 0.121 0.000 2.288 88 V HA 0.255 4.375 4.120 0.001 0.000 0.266 88 V C -0.233 175.921 176.094 0.099 0.000 1.048 88 V CA 0.172 62.550 62.300 0.129 0.000 0.842 88 V CB -0.094 31.829 31.823 0.166 0.000 1.064 88 V HN 0.700 nan 8.190 nan 0.000 0.472 89 I N 6.788 127.417 120.570 0.099 0.000 2.503 89 I HA 0.278 4.448 4.170 0.001 0.000 0.277 89 I C -1.635 174.548 176.117 0.111 0.000 1.078 89 I CA -1.761 59.596 61.300 0.094 0.000 1.184 89 I CB 1.598 39.670 38.000 0.120 0.000 1.353 89 I HN 0.359 nan 8.210 nan 0.000 0.490 90 P HA -0.187 nan 4.420 nan 0.000 0.215 90 P C 0.518 177.922 177.300 0.173 0.000 1.163 90 P CA 1.142 64.320 63.100 0.128 0.000 0.894 90 P CB 0.223 31.983 31.700 0.101 0.000 0.791 91 C N -0.046 119.286 119.300 0.054 0.000 2.239 91 C HA 0.458 4.919 4.460 0.001 0.000 0.325 91 C C -0.109 174.820 174.990 -0.103 0.000 1.231 91 C CA -1.167 57.731 59.018 -0.199 0.000 1.652 91 C CB -2.243 25.350 27.740 -0.245 0.000 2.284 91 C HN 0.045 nan 8.230 nan 0.000 0.499 92 F N 9.736 129.566 119.950 -0.200 0.000 2.471 92 F HA 0.387 4.914 4.527 -0.000 0.000 0.365 92 F C -1.489 174.280 175.800 -0.050 0.000 1.095 92 F CA -1.810 56.153 58.000 -0.062 0.000 1.174 92 F CB 0.741 39.739 39.000 -0.003 0.000 1.105 92 F HN 0.531 nan 8.300 nan 0.000 0.535 93 P HA 0.004 nan 4.420 nan 0.000 0.271 93 P C -0.654 176.624 177.300 -0.038 0.000 1.218 93 P CA 0.289 63.251 63.100 -0.230 0.000 0.780 93 P CB 0.302 31.911 31.700 -0.152 0.000 0.901 94 Y N -0.720 119.508 120.300 -0.121 0.000 4.538 94 Y HA -0.328 4.223 4.550 0.000 0.000 0.225 94 Y C 1.939 177.888 175.900 0.080 0.000 1.074 94 Y CA 0.616 58.695 58.100 -0.035 0.000 1.942 94 Y CB -2.568 35.868 38.460 -0.040 0.000 1.618 94 Y HN 0.499 nan 8.280 nan 0.000 0.642 95 A N 0.132 123.095 122.820 0.238 0.000 1.978 95 A HA -0.225 4.096 4.320 0.001 0.000 0.220 95 A C 2.169 179.830 177.584 0.128 0.000 1.170 95 A CA 1.877 54.100 52.037 0.310 0.000 0.636 95 A CB -0.433 18.748 19.000 0.302 0.000 0.810 95 A HN 0.599 nan 8.150 nan 0.000 0.448 96 R N -0.756 119.689 120.500 -0.092 0.000 2.235 96 R HA -0.019 4.322 4.340 0.001 0.000 0.213 96 R C 0.482 176.784 176.300 0.004 0.000 1.059 96 R CA 0.706 56.659 56.100 -0.244 0.000 0.997 96 R CB -0.048 30.039 30.300 -0.356 0.000 0.884 96 R HN 0.595 nan 8.270 nan 0.000 0.462 97 Q N 1.002 120.860 119.800 0.096 0.000 3.091 97 Q HA -0.004 4.336 4.340 0.001 0.000 0.301 97 Q C -0.452 175.662 176.000 0.191 0.000 1.337 97 Q CA -0.257 55.628 55.803 0.136 0.000 1.083 97 Q CB 0.649 29.484 28.738 0.162 0.000 1.477 97 Q HN 0.269 nan 8.270 nan 0.000 0.537 98 D N -0.055 120.479 120.400 0.223 0.000 2.433 98 D HA 0.015 4.655 4.640 0.001 0.000 0.211 98 D C -0.080 176.372 176.300 0.254 0.000 1.114 98 D CA 0.026 54.228 54.000 0.337 0.000 0.837 98 D CB 0.398 41.412 40.800 0.357 0.000 0.984 98 D HN 0.296 nan 8.370 nan 0.000 0.505 99 K N -0.870 119.618 120.400 0.148 0.000 2.536 99 K HA 0.419 4.739 4.320 0.001 0.000 0.269 99 K C 0.014 176.648 176.600 0.057 0.000 0.965 99 K CA -0.942 55.404 56.287 0.098 0.000 0.860 99 K CB 2.041 34.600 32.500 0.098 0.000 1.423 99 K HN -0.362 nan 8.250 nan 0.000 0.438 100 K N 0.284 120.705 120.400 0.036 0.000 2.217 100 K HA -0.071 4.250 4.320 0.001 0.000 0.202 100 K C -0.610 176.006 176.600 0.026 0.000 1.051 100 K CA 1.004 57.304 56.287 0.021 0.000 0.952 100 K CB -0.304 32.201 32.500 0.009 0.000 0.736 100 K HN 0.706 nan 8.250 nan 0.000 0.453 101 D N 1.377 121.797 120.400 0.034 0.000 2.735 101 D HA -0.173 4.467 4.640 0.001 0.000 0.235 101 D C -0.528 175.787 176.300 0.025 0.000 1.175 101 D CA 0.865 54.886 54.000 0.033 0.000 0.683 101 D CB -0.861 39.963 40.800 0.039 0.000 1.008 101 D HN 0.295 nan 8.370 nan 0.000 0.416 102 K N -2.380 118.032 120.400 0.020 0.000 3.048 102 K HA -0.265 4.055 4.320 0.001 0.000 0.274 102 K C 0.011 176.618 176.600 0.012 0.000 1.098 102 K CA 1.438 57.734 56.287 0.015 0.000 0.807 102 K CB -1.783 30.727 32.500 0.017 0.000 1.217 102 K HN 0.620 nan 8.250 nan 0.000 0.477 103 S N -1.109 114.599 115.700 0.012 0.000 2.618 103 S HA 0.490 4.960 4.470 0.001 0.000 0.277 103 S C -0.289 174.314 174.600 0.005 0.000 1.138 103 S CA -1.302 56.903 58.200 0.009 0.000 0.844 103 S CB 1.860 65.067 63.200 0.011 0.000 1.127 103 S HN 0.208 nan 8.310 nan 0.000 0.474 104 R N 1.028 121.529 120.500 0.002 0.000 4.113 104 R HA 0.437 4.777 4.340 0.001 0.000 0.179 104 R C 0.240 176.538 176.300 -0.003 0.000 1.781 104 R CA 0.091 56.189 56.100 -0.003 0.000 1.402 104 R CB -0.737 29.560 30.300 -0.004 0.000 1.375 104 R HN 0.686 nan 8.270 nan 0.000 0.786 105 A N 2.305 125.124 122.820 -0.001 0.000 2.299 105 A HA 0.696 5.016 4.320 0.001 0.000 0.332 105 A C -2.193 175.385 177.584 -0.010 0.000 1.131 105 A CA -1.570 50.468 52.037 0.001 0.000 0.844 105 A CB 0.750 19.757 19.000 0.012 0.000 1.251 105 A HN 0.248 nan 8.150 nan 0.000 0.486 106 P HA 0.457 nan 4.420 nan 0.000 0.282 106 P C -0.847 176.435 177.300 -0.030 0.000 1.259 106 P CA -0.293 62.787 63.100 -0.034 0.000 0.826 106 P CB 0.842 32.517 31.700 -0.042 0.000 1.064 107 I N 1.399 121.927 120.570 -0.071 0.000 2.234 107 I HA 0.034 4.205 4.170 0.001 0.000 0.287 107 I C 1.236 177.295 176.117 -0.097 0.000 1.131 107 I CA -0.116 61.135 61.300 -0.082 0.000 1.335 107 I CB -0.442 37.447 38.000 -0.185 0.000 1.511 107 I HN 0.208 nan 8.210 nan 0.000 0.588 108 S N 2.720 118.404 115.700 -0.025 0.000 2.419 108 S HA -0.232 4.238 4.470 0.001 0.000 0.235 108 S C 2.299 176.890 174.600 -0.016 0.000 1.019 108 S CA 1.386 59.547 58.200 -0.065 0.000 0.982 108 S CB -0.036 63.142 63.200 -0.038 0.000 0.789 108 S HN 0.774 nan 8.310 nan 0.000 0.490 109 A N 1.809 124.716 122.820 0.145 0.000 1.972 109 A HA -0.118 4.202 4.320 0.001 0.000 0.219 109 A C 2.074 179.805 177.584 0.245 0.000 1.169 109 A CA 1.891 54.144 52.037 0.361 0.000 0.635 109 A CB -0.460 18.877 19.000 0.562 0.000 0.810 109 A HN 0.375 nan 8.150 nan 0.000 0.446 110 K N 0.062 120.355 120.400 -0.179 0.000 2.103 110 K HA 0.065 4.385 4.320 0.001 0.000 0.204 110 K C 1.776 178.226 176.600 -0.250 0.000 1.052 110 K CA 1.048 57.052 56.287 -0.471 0.000 0.945 110 K CB -0.542 31.436 32.500 -0.870 0.000 0.722 110 K HN 0.409 nan 8.250 nan 0.000 0.443 111 L N 0.246 121.353 121.223 -0.193 0.000 1.989 111 L HA -0.187 4.153 4.340 0.001 0.000 0.211 111 L C 1.944 178.731 176.870 -0.138 0.000 1.071 111 L CA 1.675 56.416 54.840 -0.166 0.000 0.749 111 L CB -0.424 41.526 42.059 -0.181 0.000 0.890 111 L HN 0.057 nan 8.230 nan 0.000 0.431 112 V N 0.406 120.248 119.914 -0.120 0.000 2.324 112 V HA -0.335 3.786 4.120 0.001 0.000 0.250 112 V C 2.849 178.948 176.094 0.008 0.000 1.060 112 V CA 1.835 64.081 62.300 -0.090 0.000 1.042 112 V CB -1.121 30.626 31.823 -0.128 0.000 0.650 112 V HN 0.611 nan 8.190 nan 0.000 0.450 113 A N 0.183 123.011 122.820 0.012 0.000 1.902 113 A HA -0.233 4.088 4.320 0.001 0.000 0.217 113 A C 2.072 179.538 177.584 -0.196 0.000 1.181 113 A CA 2.068 53.938 52.037 -0.278 0.000 0.623 113 A CB -0.683 17.768 19.000 -0.915 0.000 0.818 113 A HN 0.579 nan 8.150 nan 0.000 0.443 114 N N -0.523 118.081 118.700 -0.160 0.000 2.166 114 N HA -0.110 4.631 4.740 0.001 0.000 0.186 114 N C 1.717 177.207 175.510 -0.034 0.000 1.019 114 N CA 1.649 54.644 53.050 -0.091 0.000 0.856 114 N CB -0.436 37.988 38.487 -0.106 0.000 0.993 114 N HN 0.559 nan 8.380 nan 0.000 0.426 115 M N 0.138 119.715 119.600 -0.038 0.000 2.067 115 M HA -0.091 4.390 4.480 0.001 0.000 0.260 115 M C 1.958 178.273 176.300 0.025 0.000 1.069 115 M CA 1.240 56.527 55.300 -0.022 0.000 1.117 115 M CB -0.322 32.246 32.600 -0.053 0.000 1.334 115 M HN 0.046 nan 8.290 nan 0.000 0.407 116 L N -0.736 120.533 121.223 0.077 0.000 2.079 116 L HA -0.245 4.095 4.340 0.001 0.000 0.210 116 L C 2.521 179.480 176.870 0.148 0.000 1.081 116 L CA 1.173 56.098 54.840 0.141 0.000 0.752 116 L CB -0.668 41.560 42.059 0.282 0.000 0.896 116 L HN 0.286 nan 8.230 nan 0.000 0.433 117 S N -0.828 114.969 115.700 0.163 0.000 2.338 117 S HA -0.179 4.292 4.470 0.001 0.000 0.218 117 S C 1.888 176.532 174.600 0.073 0.000 1.032 117 S CA 1.274 59.558 58.200 0.140 0.000 0.999 117 S CB -0.516 62.764 63.200 0.133 0.000 0.905 117 S HN 0.237 nan 8.310 nan 0.000 0.439 118 V N 1.769 121.708 119.914 0.042 0.000 2.913 118 V HA -0.063 4.057 4.120 0.001 0.000 0.260 118 V C 2.191 178.295 176.094 0.016 0.000 1.098 118 V CA 1.330 63.642 62.300 0.020 0.000 1.121 118 V CB -0.755 31.069 31.823 0.002 0.000 0.714 118 V HN 0.504 nan 8.190 nan 0.000 0.487 119 A N -0.872 121.962 122.820 0.023 0.000 2.016 119 A HA 0.374 4.695 4.320 0.001 0.000 0.217 119 A C 1.960 179.552 177.584 0.013 0.000 1.162 119 A CA 1.321 53.367 52.037 0.014 0.000 0.662 119 A CB -0.191 18.817 19.000 0.014 0.000 0.812 119 A HN 1.279 nan 8.150 nan 0.000 0.450 120 G N -2.723 106.093 108.800 0.026 0.000 2.273 120 G HA2 0.267 4.227 3.960 0.001 0.000 0.162 120 G HA3 0.267 4.227 3.960 0.001 0.000 0.162 120 G C 0.343 175.257 174.900 0.023 0.000 1.006 120 G CA 0.026 45.137 45.100 0.019 0.000 0.704 120 G HN 1.340 nan 8.290 nan 0.000 0.487 121 A N 0.381 123.226 122.820 0.042 0.000 2.498 121 A HA 0.523 4.843 4.320 0.001 0.000 0.239 121 A C 0.947 178.560 177.584 0.049 0.000 1.068 121 A CA 1.077 53.139 52.037 0.042 0.000 0.766 121 A CB 0.290 19.331 19.000 0.068 0.000 1.003 121 A HN 0.191 nan 8.150 nan 0.000 0.497 122 D N -0.889 119.533 120.400 0.037 0.000 2.454 122 D HA 0.104 4.744 4.640 0.001 0.000 0.214 122 D C 0.081 176.443 176.300 0.103 0.000 1.088 122 D CA 0.749 54.781 54.000 0.055 0.000 0.855 122 D CB 0.321 41.139 40.800 0.029 0.000 1.025 122 D HN 0.725 nan 8.370 nan 0.000 0.502 123 H N 0.039 119.075 119.070 -0.056 0.000 3.079 123 H HA 0.277 4.837 4.556 0.007 0.000 0.356 123 H C -1.694 173.578 175.328 -0.094 0.000 1.221 123 H CA -0.487 55.517 56.048 -0.073 0.000 1.185 123 H CB 1.909 31.642 29.762 -0.049 0.000 1.882 123 H HN -0.245 nan 8.280 nan 0.000 0.543 124 I N 5.518 125.654 120.570 -0.724 0.000 2.498 124 I HA 0.336 4.507 4.170 0.001 0.000 0.290 124 I C -0.071 175.749 176.117 -0.496 0.000 1.032 124 I CA -0.600 60.406 61.300 -0.489 0.000 1.073 124 I CB 1.777 39.437 38.000 -0.567 0.000 1.251 124 I HN 0.425 nan 8.210 nan 0.000 0.426 125 I N 4.636 125.111 120.570 -0.158 0.000 2.389 125 I HA 0.451 4.622 4.170 0.001 0.000 0.288 125 I C 0.156 176.293 176.117 0.034 0.000 0.999 125 I CA -0.144 61.148 61.300 -0.014 0.000 1.129 125 I CB 2.153 40.237 38.000 0.140 0.000 1.288 125 I HN 0.533 nan 8.210 nan 0.000 0.444 126 T N 6.272 120.849 114.554 0.037 0.000 2.812 126 T HA 0.634 4.985 4.350 0.001 0.000 0.294 126 T C -1.325 173.425 174.700 0.083 0.000 1.159 126 T CA -0.656 61.488 62.100 0.074 0.000 1.008 126 T CB 1.971 70.877 68.868 0.064 0.000 1.289 126 T HN 0.557 nan 8.240 nan 0.000 0.514 127 M N 2.360 122.029 119.600 0.114 0.000 2.259 127 M HA 0.392 4.873 4.480 0.001 0.000 0.304 127 M C -1.083 175.279 176.300 0.103 0.000 1.019 127 M CA -0.167 55.186 55.300 0.089 0.000 0.922 127 M CB 1.020 33.669 32.600 0.082 0.000 1.600 127 M HN 0.739 nan 8.290 nan 0.000 0.433 128 D N 4.023 124.373 120.400 -0.083 0.000 2.812 128 D HA -0.164 4.476 4.640 0.001 0.000 0.237 128 D C -0.703 175.592 176.300 -0.008 0.000 1.162 128 D CA 0.745 54.648 54.000 -0.162 0.000 0.740 128 D CB -0.849 39.844 40.800 -0.178 0.000 1.000 128 D HN 0.650 nan 8.370 nan 0.000 0.416 129 L N 1.400 122.560 121.223 -0.105 0.000 2.615 129 L HA -0.121 4.220 4.340 0.001 0.000 0.284 129 L C 2.437 179.270 176.870 -0.061 0.000 1.237 129 L CA 0.225 55.009 54.840 -0.093 0.000 0.905 129 L CB 0.378 42.318 42.059 -0.199 0.000 1.149 129 L HN 0.402 nan 8.230 nan 0.000 0.499 130 H N 3.610 122.640 119.070 -0.067 0.000 2.390 130 H HA -0.089 4.468 4.556 0.001 0.000 0.298 130 H C 0.317 175.600 175.328 -0.075 0.000 1.106 130 H CA 1.213 57.233 56.048 -0.046 0.000 1.297 130 H CB 0.471 30.226 29.762 -0.011 0.000 1.375 130 H HN 0.679 nan 8.280 nan 0.000 0.509 131 A N -0.567 122.154 122.820 -0.165 0.000 2.398 131 A HA 0.397 4.718 4.320 0.001 0.000 0.301 131 A C 0.998 178.446 177.584 -0.226 0.000 1.041 131 A CA -0.144 51.758 52.037 -0.225 0.000 0.711 131 A CB 1.391 20.288 19.000 -0.172 0.000 1.240 131 A HN 0.298 nan 8.150 nan 0.000 0.420 132 S N 1.156 116.729 115.700 -0.212 0.000 2.402 132 S HA -0.215 4.256 4.470 0.001 0.000 0.233 132 S C 1.675 176.139 174.600 -0.228 0.000 1.030 132 S CA 2.127 60.208 58.200 -0.199 0.000 1.003 132 S CB -0.213 62.902 63.200 -0.142 0.000 0.813 132 S HN 0.809 nan 8.310 nan 0.000 0.477 133 Q N 0.976 120.629 119.800 -0.245 0.000 2.297 133 Q HA 0.048 4.388 4.340 0.001 0.000 0.208 133 Q C 1.801 177.422 176.000 -0.633 0.000 0.981 133 Q CA 0.830 56.451 55.803 -0.304 0.000 0.876 133 Q CB -0.649 27.960 28.738 -0.215 0.000 0.921 133 Q HN 0.576 nan 8.270 nan 0.000 0.446 134 I N 0.307 120.434 120.570 -0.739 0.000 2.454 134 I HA -0.331 3.840 4.170 0.001 0.000 0.254 134 I C 2.158 177.946 176.117 -0.549 0.000 1.156 134 I CA 1.037 61.695 61.300 -1.070 0.000 1.433 134 I CB -0.260 37.335 38.000 -0.675 0.000 1.082 134 I HN 0.338 nan 8.210 nan 0.000 0.432 135 Q N 0.391 120.016 119.800 -0.291 0.000 2.112 135 Q HA -0.205 4.135 4.340 0.001 0.000 0.206 135 Q C 2.284 178.319 176.000 0.058 0.000 0.987 135 Q CA 1.730 57.498 55.803 -0.058 0.000 0.858 135 Q CB -0.480 28.211 28.738 -0.079 0.000 0.905 135 Q HN 0.658 nan 8.270 nan 0.000 0.420 136 G N -0.490 108.270 108.800 -0.066 0.000 2.625 136 G HA2 -0.162 3.799 3.960 0.001 0.000 0.214 136 G HA3 -0.162 3.799 3.960 0.001 0.000 0.214 136 G C 0.702 175.730 174.900 0.213 0.000 1.132 136 G CA 0.046 45.176 45.100 0.051 0.000 0.782 136 G HN 0.209 nan 8.290 nan 0.000 0.538 137 F N -0.061 119.867 119.950 -0.037 0.000 2.802 137 F HA 0.410 4.938 4.527 0.000 0.000 0.300 137 F C 0.392 175.975 175.800 -0.362 0.000 1.168 137 F CA -1.227 56.646 58.000 -0.211 0.000 1.433 137 F CB -0.725 38.084 39.000 -0.319 0.000 1.115 137 F HN -0.060 nan 8.300 nan 0.000 0.582 138 F N -0.494 119.542 119.950 0.144 0.000 2.556 138 F HA 0.341 4.869 4.527 0.003 0.000 0.327 138 F C 1.249 177.085 175.800 0.061 0.000 1.059 138 F CA -0.819 57.232 58.000 0.085 0.000 0.953 138 F CB 1.153 40.179 39.000 0.043 0.000 1.227 138 F HN -0.317 nan 8.300 nan 0.000 0.478 139 D N 0.730 121.288 120.400 0.263 0.000 2.423 139 D HA 0.122 4.763 4.640 0.001 0.000 0.212 139 D C 0.699 177.088 176.300 0.148 0.000 1.060 139 D CA 0.451 54.548 54.000 0.163 0.000 0.872 139 D CB 0.580 41.445 40.800 0.108 0.000 1.012 139 D HN 0.343 nan 8.370 nan 0.000 0.503 140 I N 0.558 121.236 120.570 0.181 0.000 2.938 140 I HA 0.225 4.395 4.170 0.001 0.000 0.285 140 I C -2.290 173.854 176.117 0.045 0.000 1.182 140 I CA -1.453 59.909 61.300 0.104 0.000 1.388 140 I CB -0.118 37.934 38.000 0.086 0.000 1.390 140 I HN -0.302 nan 8.210 nan 0.000 0.600 141 P HA 0.216 nan 4.420 nan 0.000 0.275 141 P C -0.791 176.393 177.300 -0.193 0.000 1.227 141 P CA -0.160 62.949 63.100 0.015 0.000 0.781 141 P CB 1.571 33.366 31.700 0.158 0.000 0.906 142 V N 3.156 122.946 119.914 -0.206 0.000 2.588 142 V HA 0.269 4.390 4.120 0.001 0.000 0.304 142 V C -0.231 175.778 176.094 -0.141 0.000 1.042 142 V CA -0.483 61.616 62.300 -0.335 0.000 0.877 142 V CB 2.041 33.642 31.823 -0.370 0.000 0.996 142 V HN 0.486 nan 8.190 nan 0.000 0.425 143 D N 3.690 124.013 120.400 -0.130 0.000 2.392 143 D HA 0.195 4.835 4.640 0.001 0.000 0.228 143 D C -0.286 176.074 176.300 0.100 0.000 1.074 143 D CA 0.011 54.065 54.000 0.090 0.000 0.838 143 D CB 1.554 42.455 40.800 0.168 0.000 1.067 143 D HN 0.544 nan 8.370 nan 0.000 0.511 144 N N 4.195 122.980 118.700 0.143 0.000 2.645 144 N HA 0.159 4.899 4.740 0.001 0.000 0.233 144 N C -0.215 175.395 175.510 0.168 0.000 1.058 144 N CA -0.489 52.599 53.050 0.063 0.000 0.942 144 N CB 0.615 39.066 38.487 -0.061 0.000 1.210 144 N HN 0.264 nan 8.380 nan 0.000 0.512 145 L N 2.855 124.235 121.223 0.261 0.000 2.439 145 L HA 0.166 4.506 4.340 0.001 0.000 0.269 145 L C -0.481 176.530 176.870 0.235 0.000 1.179 145 L CA -0.210 54.866 54.840 0.393 0.000 0.828 145 L CB 0.154 42.387 42.059 0.290 0.000 1.106 145 L HN 0.401 nan 8.230 nan 0.000 0.467 146 Y N 0.148 120.449 120.300 0.002 0.000 2.360 146 Y HA 0.359 4.909 4.550 0.000 0.000 0.337 146 Y C 0.774 176.663 175.900 -0.019 0.000 1.039 146 Y CA -0.775 57.287 58.100 -0.064 0.000 1.109 146 Y CB 1.853 40.241 38.460 -0.120 0.000 1.201 146 Y HN 0.618 nan 8.280 nan 0.000 0.458 147 A N 1.826 124.668 122.820 0.036 0.000 2.072 147 A HA -0.067 4.254 4.320 0.001 0.000 0.216 147 A C 2.040 179.641 177.584 0.027 0.000 1.156 147 A CA 0.982 53.019 52.037 -0.000 0.000 0.701 147 A CB -0.505 18.437 19.000 -0.096 0.000 0.816 147 A HN 0.954 nan 8.150 nan 0.000 0.458 148 E N 0.405 120.643 120.200 0.063 0.000 2.132 148 E HA -0.256 4.094 4.350 0.001 0.000 0.218 148 E C -0.770 175.858 176.600 0.046 0.000 1.058 148 E CA 2.316 58.755 56.400 0.066 0.000 0.882 148 E CB -0.845 28.936 29.700 0.134 0.000 0.774 148 E HN 0.421 nan 8.360 nan 0.000 0.467 149 P HA -0.196 nan 4.420 nan 0.000 0.215 149 P C 1.012 178.324 177.300 0.020 0.000 1.157 149 P CA 2.370 65.488 63.100 0.031 0.000 0.874 149 P CB -0.170 31.558 31.700 0.046 0.000 0.790 150 A N -1.081 121.759 122.820 0.032 0.000 2.015 150 A HA -0.096 4.225 4.320 0.001 0.000 0.219 150 A C 2.284 179.903 177.584 0.059 0.000 1.163 150 A CA 1.404 53.464 52.037 0.038 0.000 0.646 150 A CB -1.504 17.516 19.000 0.032 0.000 0.806 150 A HN 0.041 nan 8.150 nan 0.000 0.448 151 V N -0.350 119.583 119.914 0.032 0.000 2.283 151 V HA -0.171 3.949 4.120 0.001 0.000 0.243 151 V C 2.412 178.540 176.094 0.057 0.000 1.039 151 V CA 1.533 63.856 62.300 0.037 0.000 1.016 151 V CB -0.745 31.069 31.823 -0.014 0.000 0.650 151 V HN 0.453 nan 8.190 nan 0.000 0.449 152 L N 0.372 121.596 121.223 0.002 0.000 2.051 152 L HA -0.254 4.087 4.340 0.001 0.000 0.214 152 L C 2.392 179.184 176.870 -0.131 0.000 1.076 152 L CA 2.094 56.892 54.840 -0.069 0.000 0.758 152 L CB -1.060 40.956 42.059 -0.072 0.000 0.890 152 L HN 0.372 nan 8.230 nan 0.000 0.433 153 K N -1.901 118.461 120.400 -0.064 0.000 2.031 153 K HA -0.247 4.073 4.320 0.001 0.000 0.205 153 K C 2.268 178.826 176.600 -0.071 0.000 1.049 153 K CA 1.413 57.647 56.287 -0.088 0.000 0.939 153 K CB -0.479 32.003 32.500 -0.031 0.000 0.717 153 K HN 0.290 nan 8.250 nan 0.000 0.438 154 W N 1.661 122.880 121.300 -0.134 0.000 2.321 154 W HA -0.205 4.455 4.660 0.000 0.000 0.306 154 W C 1.542 177.965 176.519 -0.161 0.000 1.217 154 W CA 1.747 59.021 57.345 -0.118 0.000 1.257 154 W CB -0.114 29.295 29.460 -0.086 0.000 1.145 154 W HN 0.060 nan 8.180 nan 0.000 0.509 155 I N 0.367 120.982 120.570 0.075 0.000 2.142 155 I HA -0.349 3.821 4.170 0.001 0.000 0.240 155 I C 2.547 178.428 176.117 -0.393 0.000 1.078 155 I CA 1.717 62.961 61.300 -0.093 0.000 1.343 155 I CB -0.641 37.333 38.000 -0.044 0.000 1.046 155 I HN -0.092 nan 8.210 nan 0.000 0.405 156 R N 0.457 120.574 120.500 -0.639 0.000 2.193 156 R HA -0.153 4.187 4.340 0.001 0.000 0.229 156 R C 1.806 177.875 176.300 -0.385 0.000 1.110 156 R CA 1.177 56.699 56.100 -0.965 0.000 0.988 156 R CB -0.221 29.498 30.300 -0.968 0.000 0.871 156 R HN 0.529 nan 8.270 nan 0.000 0.458 157 E N -0.600 119.383 120.200 -0.362 0.000 2.364 157 E HA 0.061 4.412 4.350 0.001 0.000 0.196 157 E C 1.073 177.452 176.600 -0.368 0.000 0.990 157 E CA 0.229 56.453 56.400 -0.294 0.000 0.886 157 E CB 0.371 29.901 29.700 -0.284 0.000 0.866 157 E HN 0.327 nan 8.360 nan 0.000 0.493 158 N N 0.109 118.453 118.700 -0.593 0.000 2.210 158 N HA 0.169 4.909 4.740 0.001 0.000 0.203 158 N C -0.098 175.154 175.510 -0.429 0.000 1.175 158 N CA 0.268 52.904 53.050 -0.690 0.000 0.894 158 N CB 1.571 39.135 38.487 -1.538 0.000 1.041 158 N HN 0.043 nan 8.380 nan 0.000 0.506 159 I N 1.106 121.497 120.570 -0.298 0.000 2.437 159 I HA 0.184 4.354 4.170 0.001 0.000 0.279 159 I C 1.456 177.634 176.117 0.102 0.000 1.028 159 I CA -0.184 61.049 61.300 -0.112 0.000 1.142 159 I CB 1.581 39.456 38.000 -0.209 0.000 1.266 159 I HN 0.010 nan 8.210 nan 0.000 0.461 160 S N 4.504 120.249 115.700 0.075 0.000 2.407 160 S HA -0.215 4.255 4.470 0.001 0.000 0.235 160 S C 1.610 176.232 174.600 0.036 0.000 1.036 160 S CA 1.814 60.060 58.200 0.077 0.000 1.013 160 S CB -0.182 63.041 63.200 0.040 0.000 0.820 160 S HN 0.702 nan 8.310 nan 0.000 0.476 161 E N 0.794 121.023 120.200 0.049 0.000 2.465 161 E HA 0.072 4.423 4.350 0.001 0.000 0.191 161 E C 1.301 177.884 176.600 -0.027 0.000 1.053 161 E CA -0.043 56.350 56.400 -0.012 0.000 0.869 161 E CB -0.384 29.343 29.700 0.046 0.000 0.977 161 E HN 0.919 nan 8.360 nan 0.000 0.483 162 W N 1.229 122.519 121.300 -0.017 0.000 2.341 162 W HA -0.219 4.442 4.660 0.002 0.000 0.283 162 W C 0.728 177.251 176.519 0.007 0.000 1.215 162 W CA 0.643 57.980 57.345 -0.013 0.000 1.211 162 W CB -0.560 28.877 29.460 -0.039 0.000 1.131 162 W HN 0.060 nan 8.180 nan 0.000 0.552 163 R N 0.748 120.801 120.500 -0.745 0.000 2.307 163 R HA 0.014 4.355 4.340 0.001 0.000 0.199 163 R C 0.908 177.049 176.300 -0.265 0.000 1.000 163 R CA 0.757 56.413 56.100 -0.740 0.000 1.023 163 R CB -0.250 29.480 30.300 -0.950 0.000 0.908 163 R HN 0.270 nan 8.270 nan 0.000 0.473 164 N N 0.077 118.691 118.700 -0.143 0.000 2.305 164 N HA 0.047 4.788 4.740 0.001 0.000 0.248 164 N C 0.069 175.589 175.510 0.017 0.000 1.290 164 N CA -0.092 52.925 53.050 -0.055 0.000 0.873 164 N CB 0.969 39.417 38.487 -0.065 0.000 1.261 164 N HN 0.165 nan 8.380 nan 0.000 0.504 165 C N 0.002 119.342 119.300 0.066 0.000 2.517 165 C HA 0.712 5.173 4.460 0.001 0.000 0.357 165 C C 0.649 175.705 174.990 0.110 0.000 1.485 165 C CA -0.185 58.900 59.018 0.111 0.000 2.148 165 C CB 0.754 28.592 27.740 0.163 0.000 2.019 165 C HN 0.095 nan 8.230 nan 0.000 0.576 166 T N 2.305 116.933 114.554 0.124 0.000 2.879 166 T HA 0.481 4.831 4.350 0.001 0.000 0.290 166 T C -0.397 174.393 174.700 0.151 0.000 0.993 166 T CA -0.132 62.040 62.100 0.121 0.000 0.975 166 T CB 0.892 69.809 68.868 0.083 0.000 0.981 166 T HN 0.556 nan 8.240 nan 0.000 0.439 167 I N 3.832 124.503 120.570 0.169 0.000 2.396 167 I HA 0.312 4.483 4.170 0.001 0.000 0.289 167 I C 0.098 176.325 176.117 0.183 0.000 1.056 167 I CA -0.503 60.900 61.300 0.170 0.000 1.365 167 I CB 0.357 38.455 38.000 0.162 0.000 1.407 167 I HN 0.305 nan 8.210 nan 0.000 0.509 168 V N 5.080 125.090 119.914 0.160 0.000 2.555 168 V HA 0.337 4.458 4.120 0.001 0.000 0.302 168 V C 0.346 176.524 176.094 0.140 0.000 1.038 168 V CA -0.688 61.706 62.300 0.156 0.000 0.887 168 V CB 1.887 33.794 31.823 0.140 0.000 0.991 168 V HN 0.829 nan 8.190 nan 0.000 0.434 169 S N 5.536 121.321 115.700 0.141 0.000 2.475 169 S HA 0.411 4.882 4.470 0.001 0.000 0.281 169 S C -1.223 173.446 174.600 0.115 0.000 1.198 169 S CA -1.467 56.800 58.200 0.111 0.000 1.063 169 S CB 1.417 64.674 63.200 0.096 0.000 0.972 169 S HN 0.667 nan 8.310 nan 0.000 0.486 170 P HA 0.042 nan 4.420 nan 0.000 0.226 170 P C -0.344 177.023 177.300 0.112 0.000 1.153 170 P CA 0.822 63.991 63.100 0.115 0.000 0.777 170 P CB -0.201 31.569 31.700 0.117 0.000 0.794 171 D N -2.592 117.872 120.400 0.107 0.000 2.559 171 D HA 0.458 5.099 4.640 0.001 0.000 0.250 171 D C 0.750 177.113 176.300 0.105 0.000 1.135 171 D CA -1.057 53.014 54.000 0.118 0.000 0.955 171 D CB 0.234 41.099 40.800 0.110 0.000 1.442 171 D HN -0.183 nan 8.370 nan 0.000 0.471 172 A N -0.067 122.821 122.820 0.113 0.000 2.014 172 A HA 0.202 4.523 4.320 0.001 0.000 0.218 172 A C 1.942 179.536 177.584 0.015 0.000 1.163 172 A CA 1.511 53.575 52.037 0.046 0.000 0.652 172 A CB -1.248 17.736 19.000 -0.027 0.000 0.808 172 A HN 0.649 nan 8.150 nan 0.000 0.449 173 G N -0.639 108.175 108.800 0.023 0.000 2.484 173 G HA2 0.147 4.107 3.960 0.001 0.000 0.218 173 G HA3 0.147 4.107 3.960 0.001 0.000 0.218 173 G C 1.215 176.088 174.900 -0.044 0.000 1.130 173 G CA 0.945 46.036 45.100 -0.015 0.000 0.784 173 G HN 0.682 nan 8.290 nan 0.000 0.543 174 G N 0.218 109.009 108.800 -0.016 0.000 3.233 174 G HA2 0.357 4.317 3.960 0.001 0.000 0.227 174 G HA3 0.357 4.317 3.960 0.001 0.000 0.227 174 G C 1.577 176.460 174.900 -0.029 0.000 1.175 174 G CA 0.995 46.078 45.100 -0.029 0.000 0.781 174 G HN 0.472 nan 8.290 nan 0.000 0.542 175 A N 1.164 123.965 122.820 -0.032 0.000 1.883 175 A HA 0.048 4.369 4.320 0.001 0.000 0.217 175 A C 2.607 180.116 177.584 -0.125 0.000 1.186 175 A CA 2.694 54.697 52.037 -0.057 0.000 0.624 175 A CB -0.692 18.279 19.000 -0.049 0.000 0.822 175 A HN 0.528 nan 8.150 nan 0.000 0.444 176 K N -0.044 120.289 120.400 -0.112 0.000 2.063 176 K HA -0.140 4.181 4.320 0.001 0.000 0.208 176 K C 2.239 178.779 176.600 -0.101 0.000 1.048 176 K CA 1.787 58.003 56.287 -0.119 0.000 0.928 176 K CB -0.718 31.726 32.500 -0.094 0.000 0.713 176 K HN 0.609 nan 8.250 nan 0.000 0.442 177 R N 0.238 120.689 120.500 -0.081 0.000 2.082 177 R HA -0.138 4.202 4.340 0.001 0.000 0.234 177 R C 2.568 178.844 176.300 -0.041 0.000 1.136 177 R CA 2.110 58.175 56.100 -0.057 0.000 0.935 177 R CB -0.697 29.563 30.300 -0.066 0.000 0.842 177 R HN 0.474 nan 8.270 nan 0.000 0.430 178 V N -1.839 118.053 119.914 -0.037 0.000 2.515 178 V HA -0.147 3.973 4.120 0.001 0.000 0.250 178 V C 2.013 178.083 176.094 -0.040 0.000 1.058 178 V CA 2.428 64.728 62.300 -0.000 0.000 1.064 178 V CB -0.836 31.021 31.823 0.056 0.000 0.675 178 V HN 0.323 nan 8.190 nan 0.000 0.461 179 T N 0.116 114.565 114.554 -0.176 0.000 2.821 179 T HA -0.152 4.199 4.350 0.001 0.000 0.267 179 T C 2.094 176.711 174.700 -0.139 0.000 1.046 179 T CA 2.053 63.965 62.100 -0.314 0.000 1.139 179 T CB -0.373 68.162 68.868 -0.555 0.000 0.871 179 T HN 0.792 nan 8.240 nan 0.000 0.454 180 S N 0.174 115.821 115.700 -0.089 0.000 2.383 180 S HA 0.006 4.477 4.470 0.001 0.000 0.227 180 S C 2.011 176.609 174.600 -0.003 0.000 1.026 180 S CA 0.908 59.086 58.200 -0.038 0.000 0.981 180 S CB -0.403 62.785 63.200 -0.020 0.000 0.818 180 S HN 0.577 nan 8.310 nan 0.000 0.472 181 I N 1.385 121.960 120.570 0.010 0.000 2.406 181 I HA -0.006 4.164 4.170 0.001 0.000 0.249 181 I C 2.888 179.043 176.117 0.063 0.000 1.122 181 I CA 0.918 62.239 61.300 0.035 0.000 1.431 181 I CB -0.547 37.477 38.000 0.040 0.000 1.087 181 I HN 0.402 nan 8.210 nan 0.000 0.424 182 A N 0.570 123.436 122.820 0.077 0.000 1.969 182 A HA -0.206 4.115 4.320 0.001 0.000 0.218 182 A C 1.881 179.538 177.584 0.122 0.000 1.169 182 A CA 1.825 53.940 52.037 0.131 0.000 0.635 182 A CB -0.437 18.683 19.000 0.201 0.000 0.810 182 A HN 0.323 nan 8.150 nan 0.000 0.445 183 D N -0.620 119.827 120.400 0.078 0.000 2.123 183 D HA -0.077 4.563 4.640 0.001 0.000 0.200 183 D C 2.185 178.527 176.300 0.071 0.000 0.976 183 D CA 0.613 54.655 54.000 0.070 0.000 0.831 183 D CB -0.314 40.507 40.800 0.035 0.000 0.974 183 D HN 0.198 nan 8.370 nan 0.000 0.469 184 R N 0.294 120.828 120.500 0.057 0.000 2.097 184 R HA -0.119 4.222 4.340 0.001 0.000 0.236 184 R C 2.208 178.565 176.300 0.094 0.000 1.135 184 R CA 0.694 56.826 56.100 0.054 0.000 0.934 184 R CB -1.002 29.315 30.300 0.028 0.000 0.846 184 R HN 0.201 nan 8.270 nan 0.000 0.431 185 L N 1.138 122.436 121.223 0.124 0.000 2.265 185 L HA -0.069 4.271 4.340 0.001 0.000 0.215 185 L C 0.627 177.666 176.870 0.281 0.000 1.117 185 L CA 1.164 56.150 54.840 0.245 0.000 0.782 185 L CB -1.051 41.166 42.059 0.263 0.000 0.914 185 L HN 0.495 nan 8.230 nan 0.000 0.441 186 N N -0.710 118.095 118.700 0.174 0.000 2.806 186 N HA -0.147 4.594 4.740 0.001 0.000 0.248 186 N C -0.452 175.129 175.510 0.119 0.000 1.081 186 N CA 0.320 53.449 53.050 0.131 0.000 0.680 186 N CB -0.770 37.783 38.487 0.111 0.000 0.941 186 N HN 0.186 nan 8.380 nan 0.000 0.554 187 V N -2.873 117.123 119.914 0.137 0.000 3.105 187 V HA 0.670 4.791 4.120 0.001 0.000 0.311 187 V C -0.035 176.139 176.094 0.134 0.000 1.287 187 V CA -0.869 61.503 62.300 0.121 0.000 1.066 187 V CB 1.583 33.493 31.823 0.145 0.000 1.105 187 V HN -0.008 nan 8.190 nan 0.000 0.462 188 D N 0.890 121.352 120.400 0.103 0.000 2.329 188 D HA 0.551 5.191 4.640 0.001 0.000 0.246 188 D C -0.423 175.977 176.300 0.166 0.000 1.111 188 D CA 0.273 54.320 54.000 0.078 0.000 0.941 188 D CB 1.273 42.065 40.800 -0.013 0.000 1.169 188 D HN 0.673 nan 8.370 nan 0.000 0.441 189 F N -1.085 118.894 119.950 0.049 0.000 2.594 189 F HA 0.847 5.374 4.527 0.001 0.000 0.335 189 F C -0.953 174.876 175.800 0.048 0.000 1.058 189 F CA -1.245 56.785 58.000 0.051 0.000 0.981 189 F CB 1.390 40.416 39.000 0.044 0.000 1.289 189 F HN 0.311 nan 8.300 nan 0.000 0.490 190 A N 2.267 125.194 122.820 0.178 0.000 2.540 190 A HA 0.685 5.006 4.320 0.001 0.000 0.297 190 A C -2.310 175.389 177.584 0.191 0.000 1.056 190 A CA -0.653 51.426 52.037 0.069 0.000 0.700 190 A CB 1.436 20.448 19.000 0.019 0.000 1.280 190 A HN 0.663 nan 8.150 nan 0.000 0.398 191 L N 2.473 123.796 121.223 0.167 0.000 2.329 191 L HA 0.613 4.953 4.340 0.001 0.000 0.279 191 L C -0.042 176.906 176.870 0.130 0.000 1.014 191 L CA -0.372 54.568 54.840 0.166 0.000 0.814 191 L CB 1.183 43.349 42.059 0.177 0.000 1.257 191 L HN 0.671 nan 8.230 nan 0.000 0.424 192 I N 2.097 122.747 120.570 0.133 0.000 2.525 192 I HA 0.346 4.517 4.170 0.001 0.000 0.301 192 I C -0.821 175.405 176.117 0.182 0.000 0.992 192 I CA -0.732 60.647 61.300 0.132 0.000 1.162 192 I CB 1.887 39.953 38.000 0.110 0.000 1.332 192 I HN 0.621 nan 8.210 nan 0.000 0.458 193 H N 3.875 122.974 119.070 0.049 0.000 3.017 193 H HA 0.446 5.002 4.556 0.001 0.000 0.340 193 H C -0.712 174.634 175.328 0.030 0.000 1.014 193 H CA -0.609 55.463 56.048 0.040 0.000 1.341 193 H CB 1.040 30.825 29.762 0.038 0.000 1.739 193 H HN 0.589 nan 8.280 nan 0.000 0.506 194 K N 3.539 123.728 120.400 -0.352 0.000 2.276 194 K HA 0.309 4.629 4.320 0.001 0.000 0.283 194 K C -0.001 176.205 176.600 -0.656 0.000 1.044 194 K CA -0.416 55.650 56.287 -0.367 0.000 0.944 194 K CB 0.210 32.607 32.500 -0.171 0.000 1.012 194 K HN 0.815 nan 8.250 nan 0.000 0.472 195 E N 0.619 120.570 120.200 -0.415 0.000 2.343 195 E HA 0.448 4.798 4.350 0.001 0.000 0.269 195 E C 0.332 176.851 176.600 -0.134 0.000 1.047 195 E CA -0.547 55.681 56.400 -0.288 0.000 0.874 195 E CB 1.028 30.647 29.700 -0.134 0.000 1.033 195 E HN 0.652 nan 8.360 nan 0.000 0.409 196 R N 1.709 122.181 120.500 -0.048 0.000 2.522 196 R HA 0.354 4.695 4.340 0.001 0.000 0.290 196 R C 0.194 176.494 176.300 -0.000 0.000 1.216 196 R CA -0.197 55.897 56.100 -0.010 0.000 1.250 196 R CB -0.394 29.922 30.300 0.027 0.000 1.143 196 R HN 0.528 nan 8.270 nan 0.000 0.553 206 V N 1.979 121.900 119.914 0.013 0.000 2.555 206 V HA 0.858 4.979 4.120 0.001 0.000 0.302 206 V C -1.281 174.858 176.094 0.075 0.000 1.038 206 V CA -0.854 61.476 62.300 0.050 0.000 0.887 206 V CB 1.765 33.632 31.823 0.073 0.000 0.991 206 V HN 0.784 nan 8.190 nan 0.000 0.434 207 L N 6.056 127.314 121.223 0.059 0.000 2.317 207 L HA 0.857 5.197 4.340 0.001 0.000 0.281 207 L C -0.243 176.654 176.870 0.045 0.000 1.024 207 L CA -0.307 54.568 54.840 0.058 0.000 0.810 207 L CB 1.874 43.961 42.059 0.045 0.000 1.240 207 L HN 0.866 nan 8.230 nan 0.000 0.427 208 V N 2.387 122.328 119.914 0.045 0.000 2.409 208 V HA 1.066 5.187 4.120 0.001 0.000 0.291 208 V C 0.092 176.167 176.094 -0.032 0.000 1.020 208 V CA 0.115 62.425 62.300 0.016 0.000 0.848 208 V CB 0.497 32.340 31.823 0.034 0.000 0.990 208 V HN 1.326 nan 8.190 nan 0.000 0.430 209 G N 1.952 110.712 108.800 -0.066 0.000 2.525 209 G HA2 0.437 4.397 3.960 0.001 0.000 0.685 209 G HA3 0.437 4.397 3.960 0.001 0.000 0.685 209 G C -0.758 174.094 174.900 -0.079 0.000 1.285 209 G CA -0.222 44.800 45.100 -0.130 0.000 0.849 209 G HN 1.527 nan 8.290 nan 0.000 0.653 210 D N -0.768 119.579 120.400 -0.088 0.000 2.343 210 D HA 0.602 5.242 4.640 0.001 0.000 0.255 210 D C 1.061 177.343 176.300 -0.031 0.000 1.187 210 D CA 0.484 54.455 54.000 -0.049 0.000 0.875 210 D CB 1.806 42.578 40.800 -0.047 0.000 1.136 210 D HN 1.166 nan 8.370 nan 0.000 0.469 211 V N 1.616 121.525 119.914 -0.008 0.000 3.556 211 V HA 0.124 4.244 4.120 0.001 0.000 0.287 211 V C 1.220 177.324 176.094 0.016 0.000 1.422 211 V CA -0.066 62.242 62.300 0.013 0.000 1.038 211 V CB 0.047 31.886 31.823 0.027 0.000 0.850 211 V HN 0.682 nan 8.190 nan 0.000 0.437 212 K N 1.278 121.682 120.400 0.006 0.000 2.484 212 K HA -0.054 4.266 4.320 0.001 0.000 0.280 212 K C 0.251 176.857 176.600 0.009 0.000 1.013 212 K CA 0.747 57.038 56.287 0.006 0.000 1.029 212 K CB -0.042 32.458 32.500 -0.000 0.000 0.902 212 K HN 0.371 nan 8.250 nan 0.000 0.481 213 D N 1.485 121.892 120.400 0.012 0.000 2.811 213 D HA -0.215 4.425 4.640 0.001 0.000 0.231 213 D C -0.854 175.459 176.300 0.021 0.000 1.157 213 D CA 1.140 55.148 54.000 0.014 0.000 0.716 213 D CB -0.391 40.413 40.800 0.006 0.000 1.077 213 D HN 0.487 nan 8.370 nan 0.000 0.428 214 R N -0.434 120.086 120.500 0.033 0.000 2.750 214 R HA 0.582 4.922 4.340 0.001 0.000 0.281 214 R C -0.429 175.919 176.300 0.079 0.000 0.972 214 R CA -1.126 55.004 56.100 0.050 0.000 0.912 214 R CB 2.113 32.441 30.300 0.046 0.000 1.187 214 R HN 0.039 nan 8.270 nan 0.000 0.464 215 V N 0.789 120.771 119.914 0.112 0.000 2.508 215 V HA 0.585 4.705 4.120 0.001 0.000 0.281 215 V C -0.006 176.204 176.094 0.193 0.000 1.041 215 V CA -0.263 62.142 62.300 0.175 0.000 1.016 215 V CB 0.822 32.803 31.823 0.264 0.000 0.984 215 V HN 0.824 nan 8.190 nan 0.000 0.478 216 A N 6.933 129.869 122.820 0.194 0.000 2.301 216 A HA 0.814 5.135 4.320 0.001 0.000 0.312 216 A C -0.248 177.497 177.584 0.268 0.000 1.182 216 A CA -0.765 51.386 52.037 0.189 0.000 0.826 216 A CB 0.454 19.538 19.000 0.140 0.000 1.134 216 A HN 0.979 nan 8.150 nan 0.000 0.501 217 I N 3.349 124.062 120.570 0.239 0.000 2.390 217 I HA 0.159 4.330 4.170 0.001 0.000 0.283 217 I C -0.886 175.348 176.117 0.194 0.000 1.016 217 I CA -0.799 60.653 61.300 0.254 0.000 1.151 217 I CB 1.405 39.530 38.000 0.210 0.000 1.293 217 I HN 0.370 nan 8.210 nan 0.000 0.458 218 L N 7.895 129.239 121.223 0.202 0.000 2.418 218 L HA 0.254 4.594 4.340 0.001 0.000 0.274 218 L C -0.048 176.885 176.870 0.105 0.000 1.135 218 L CA 0.225 55.160 54.840 0.159 0.000 0.870 218 L CB 0.896 43.070 42.059 0.192 0.000 1.154 218 L HN 0.261 nan 8.230 nan 0.000 0.462 219 V N 4.300 124.265 119.914 0.084 0.000 2.487 219 V HA 0.580 4.701 4.120 0.001 0.000 0.298 219 V C -0.439 175.673 176.094 0.030 0.000 1.028 219 V CA -0.687 61.638 62.300 0.042 0.000 0.860 219 V CB 2.006 33.852 31.823 0.038 0.000 0.991 219 V HN 0.684 nan 8.190 nan 0.000 0.427 220 D N 1.478 121.881 120.400 0.005 0.000 2.596 220 D HA 0.292 4.933 4.640 0.001 0.000 0.262 220 D C 0.304 176.591 176.300 -0.022 0.000 1.210 220 D CA -0.326 53.679 54.000 0.007 0.000 0.873 220 D CB 2.416 43.237 40.800 0.035 0.000 1.408 220 D HN 0.604 nan 8.370 nan 0.000 0.441 221 D N 0.362 120.764 120.400 0.005 0.000 2.305 221 D HA -0.006 4.635 4.640 0.001 0.000 0.206 221 D C 0.493 176.824 176.300 0.052 0.000 0.974 221 D CA 0.326 54.329 54.000 0.005 0.000 0.871 221 D CB 0.800 41.635 40.800 0.058 0.000 0.947 221 D HN 0.337 nan 8.370 nan 0.000 0.516 222 M N 0.319 119.952 119.600 0.055 0.000 2.413 222 M HA 0.537 5.017 4.480 0.001 0.000 0.287 222 M C -2.426 173.856 176.300 -0.030 0.000 1.186 222 M CA -0.524 54.796 55.300 0.033 0.000 0.927 222 M CB 2.599 35.239 32.600 0.066 0.000 1.715 222 M HN -0.084 nan 8.290 nan 0.000 0.478 223 A N 2.618 125.366 122.820 -0.119 0.000 2.414 223 A HA 0.733 5.054 4.320 0.001 0.000 0.306 223 A C -1.206 176.279 177.584 -0.165 0.000 1.054 223 A CA -0.391 51.585 52.037 -0.102 0.000 0.724 223 A CB 1.877 20.837 19.000 -0.068 0.000 1.267 223 A HN 0.940 nan 8.150 nan 0.000 0.418 224 D N -0.101 120.278 120.400 -0.036 0.000 3.100 224 D HA 0.035 4.675 4.640 0.001 0.000 0.197 224 D C 1.963 178.318 176.300 0.091 0.000 1.362 224 D CA 1.666 55.654 54.000 -0.020 0.000 1.477 224 D CB -0.059 40.719 40.800 -0.037 0.000 1.048 224 D HN 0.508 nan 8.370 nan 0.000 0.186 225 T N -1.361 113.241 114.554 0.081 0.000 2.995 225 T HA 0.020 4.370 4.350 0.001 0.000 0.269 225 T C 1.498 176.285 174.700 0.144 0.000 1.091 225 T CA 1.283 63.446 62.100 0.105 0.000 1.128 225 T CB -0.679 68.234 68.868 0.074 0.000 0.891 225 T HN 0.453 nan 8.240 nan 0.000 0.492 226 C N 0.047 119.441 119.300 0.157 0.000 4.933 226 C HA -0.168 4.293 4.460 0.001 0.000 0.249 226 C C 2.541 177.651 174.990 0.199 0.000 1.406 226 C CA -0.242 58.891 59.018 0.191 0.000 1.505 226 C CB -2.290 25.582 27.740 0.220 0.000 1.870 226 C HN 0.786 nan 8.230 nan 0.000 0.651 227 G N 0.320 109.231 108.800 0.184 0.000 2.513 227 G HA2 -0.277 3.683 3.960 0.001 0.000 0.219 227 G HA3 -0.277 3.683 3.960 0.001 0.000 0.219 227 G C 1.325 176.430 174.900 0.343 0.000 1.160 227 G CA 2.127 47.387 45.100 0.266 0.000 0.767 227 G HN 0.607 nan 8.290 nan 0.000 0.571 228 T N 1.698 116.375 114.554 0.206 0.000 2.674 228 T HA -0.156 4.195 4.350 0.001 0.000 0.265 228 T C 2.467 177.295 174.700 0.215 0.000 1.039 228 T CA 1.642 63.847 62.100 0.175 0.000 1.150 228 T CB -0.315 68.621 68.868 0.114 0.000 0.864 228 T HN 0.531 nan 8.240 nan 0.000 0.427 229 I N -0.289 120.419 120.570 0.230 0.000 2.315 229 I HA -0.067 4.104 4.170 0.001 0.000 0.248 229 I C 2.510 178.867 176.117 0.400 0.000 1.117 229 I CA 0.907 62.389 61.300 0.304 0.000 1.404 229 I CB -1.086 37.082 38.000 0.280 0.000 1.071 229 I HN 0.211 nan 8.210 nan 0.000 0.419 230 C N 1.248 120.742 119.300 0.323 0.000 2.432 230 C HA -0.141 4.320 4.460 0.001 0.000 0.277 230 C C 2.789 177.726 174.990 -0.088 0.000 1.249 230 C CA 1.324 60.386 59.018 0.072 0.000 1.725 230 C CB -1.515 26.237 27.740 0.020 0.000 2.028 230 C HN 0.569 nan 8.230 nan 0.000 0.477 231 H N 0.596 119.688 119.070 0.038 0.000 2.389 231 H HA 0.003 4.559 4.556 0.001 0.000 0.299 231 H C 2.347 177.681 175.328 0.011 0.000 1.081 231 H CA 1.774 57.828 56.048 0.010 0.000 1.345 231 H CB -0.245 29.528 29.762 0.020 0.000 1.393 231 H HN 0.470 nan 8.280 nan 0.000 0.520 232 A N 0.775 123.692 122.820 0.162 0.000 1.972 232 A HA -0.104 4.217 4.320 0.001 0.000 0.219 232 A C 2.486 180.110 177.584 0.066 0.000 1.169 232 A CA 1.392 53.500 52.037 0.118 0.000 0.635 232 A CB -0.952 18.136 19.000 0.147 0.000 0.810 232 A HN 0.475 nan 8.150 nan 0.000 0.446 233 A N 0.277 123.102 122.820 0.009 0.000 1.858 233 A HA -0.193 4.127 4.320 0.001 0.000 0.216 233 A C 1.809 179.308 177.584 -0.141 0.000 1.190 233 A CA 1.884 53.842 52.037 -0.132 0.000 0.617 233 A CB -0.671 17.990 19.000 -0.565 0.000 0.827 233 A HN 0.440 nan 8.150 nan 0.000 0.443 234 D N -0.394 119.915 120.400 -0.152 0.000 2.116 234 D HA -0.180 4.461 4.640 0.001 0.000 0.193 234 D C 1.909 178.182 176.300 -0.045 0.000 0.998 234 D CA 1.840 55.774 54.000 -0.109 0.000 0.836 234 D CB -0.253 40.483 40.800 -0.106 0.000 0.951 234 D HN 0.397 nan 8.370 nan 0.000 0.449 235 K N 0.645 121.041 120.400 -0.007 0.000 2.063 235 K HA -0.061 4.259 4.320 0.001 0.000 0.208 235 K C 2.180 178.788 176.600 0.014 0.000 1.048 235 K CA 0.800 57.097 56.287 0.017 0.000 0.928 235 K CB -0.448 32.078 32.500 0.044 0.000 0.713 235 K HN 0.140 nan 8.250 nan 0.000 0.442 236 L N -0.024 121.209 121.223 0.016 0.000 2.056 236 L HA -0.125 4.216 4.340 0.001 0.000 0.207 236 L C 2.305 179.180 176.870 0.007 0.000 1.078 236 L CA 0.975 55.830 54.840 0.024 0.000 0.749 236 L CB -0.416 41.671 42.059 0.046 0.000 0.901 236 L HN 0.151 nan 8.230 nan 0.000 0.433 237 L N -0.905 120.309 121.223 -0.016 0.000 2.093 237 L HA -0.172 4.169 4.340 0.001 0.000 0.208 237 L C 2.696 179.555 176.870 -0.017 0.000 1.085 237 L CA 0.959 55.785 54.840 -0.024 0.000 0.755 237 L CB -0.485 41.542 42.059 -0.053 0.000 0.904 237 L HN 0.203 nan 8.230 nan 0.000 0.435 238 S N 0.097 115.787 115.700 -0.016 0.000 2.419 238 S HA -0.153 4.317 4.470 0.001 0.000 0.235 238 S C 1.942 176.541 174.600 -0.002 0.000 1.019 238 S CA 1.221 59.416 58.200 -0.009 0.000 0.982 238 S CB -0.218 62.978 63.200 -0.006 0.000 0.789 238 S HN 0.509 nan 8.310 nan 0.000 0.490 239 A N 0.098 122.920 122.820 0.003 0.000 2.251 239 A HA 0.512 4.833 4.320 0.001 0.000 0.209 239 A C 1.514 179.102 177.584 0.006 0.000 1.187 239 A CA 0.721 52.763 52.037 0.007 0.000 0.823 239 A CB -0.460 18.548 19.000 0.013 0.000 0.846 239 A HN 0.866 nan 8.150 nan 0.000 0.486 240 G N -2.064 106.738 108.800 0.004 0.000 2.138 240 G HA2 0.187 4.147 3.960 0.001 0.000 0.193 240 G HA3 0.187 4.147 3.960 0.001 0.000 0.193 240 G C 0.267 175.174 174.900 0.011 0.000 0.998 240 G CA 0.039 45.142 45.100 0.005 0.000 0.668 240 G HN 1.451 nan 8.290 nan 0.000 0.516 241 A N 0.482 123.311 122.820 0.016 0.000 2.440 241 A HA 0.686 5.007 4.320 0.001 0.000 0.251 241 A C 1.744 179.341 177.584 0.022 0.000 1.089 241 A CA 1.317 53.371 52.037 0.029 0.000 0.779 241 A CB 0.345 19.370 19.000 0.042 0.000 1.022 241 A HN 1.527 nan 8.150 nan 0.000 0.492 242 T N 0.530 115.104 114.554 0.034 0.000 2.777 242 T HA 0.001 4.351 4.350 0.001 0.000 0.266 242 T C 0.747 175.457 174.700 0.017 0.000 1.040 242 T CA 1.262 63.378 62.100 0.026 0.000 1.141 242 T CB -0.285 68.606 68.868 0.038 0.000 0.868 242 T HN 0.927 nan 8.240 nan 0.000 0.444 243 R N -0.806 119.713 120.500 0.033 0.000 2.764 243 R HA 0.732 5.073 4.340 0.001 0.000 0.270 243 R C -2.226 174.081 176.300 0.012 0.000 1.014 243 R CA -1.136 54.955 56.100 -0.016 0.000 0.904 243 R CB 1.839 32.100 30.300 -0.064 0.000 1.236 243 R HN 0.039 nan 8.270 nan 0.000 0.466 244 V N 1.648 121.530 119.914 -0.053 0.000 2.531 244 V HA 0.445 4.565 4.120 0.001 0.000 0.301 244 V C -1.255 174.871 176.094 0.055 0.000 1.034 244 V CA -0.707 61.636 62.300 0.073 0.000 0.865 244 V CB 1.266 33.140 31.823 0.085 0.000 0.995 244 V HN 0.606 nan 8.190 nan 0.000 0.424 245 Y N 1.931 122.379 120.300 0.245 0.000 2.534 245 Y HA 0.817 5.368 4.550 0.001 0.000 0.329 245 Y C 0.436 176.429 175.900 0.155 0.000 1.154 245 Y CA -0.805 57.425 58.100 0.216 0.000 1.192 245 Y CB 1.986 40.569 38.460 0.205 0.000 1.275 245 Y HN 0.692 nan 8.280 nan 0.000 0.491 246 A N 2.483 125.390 122.820 0.144 0.000 2.385 246 A HA 0.715 5.036 4.320 0.001 0.000 0.290 246 A C -1.344 176.189 177.584 -0.084 0.000 1.094 246 A CA -0.522 51.505 52.037 -0.017 0.000 0.729 246 A CB 0.156 18.984 19.000 -0.286 0.000 1.194 246 A HN 0.679 nan 8.150 nan 0.000 0.442 247 I N 3.300 123.833 120.570 -0.062 0.000 2.362 247 I HA 0.519 4.690 4.170 0.001 0.000 0.289 247 I C -1.084 174.964 176.117 -0.114 0.000 0.994 247 I CA -0.559 60.653 61.300 -0.147 0.000 1.158 247 I CB 1.428 39.330 38.000 -0.164 0.000 1.315 247 I HN 0.508 nan 8.210 nan 0.000 0.451 248 L N 4.313 125.450 121.223 -0.145 0.000 2.431 248 L HA 0.446 4.786 4.340 0.001 0.000 0.266 248 L C 0.977 177.726 176.870 -0.201 0.000 0.978 248 L CA -0.566 54.191 54.840 -0.138 0.000 0.822 248 L CB 1.911 43.900 42.059 -0.115 0.000 1.310 248 L HN 0.586 nan 8.230 nan 0.000 0.409 249 T N -1.919 112.479 114.554 -0.259 0.000 2.851 249 T HA 0.002 4.353 4.350 0.001 0.000 0.262 249 T C 0.581 174.992 174.700 -0.482 0.000 1.043 249 T CA 0.902 62.760 62.100 -0.404 0.000 1.140 249 T CB -0.128 68.423 68.868 -0.529 0.000 0.872 249 T HN 0.516 nan 8.240 nan 0.000 0.446 250 H N 0.843 119.824 119.070 -0.149 0.000 2.685 250 H HA 0.501 5.057 4.556 0.000 0.000 0.286 250 H C 0.276 175.408 175.328 -0.327 0.000 1.102 250 H CA -0.511 55.425 56.048 -0.187 0.000 1.254 250 H CB 0.782 30.461 29.762 -0.138 0.000 1.397 250 H HN 0.391 nan 8.280 nan 0.000 0.473 251 G N 3.805 112.392 108.800 -0.355 0.000 3.286 251 G HA2 0.246 4.206 3.960 0.001 0.000 0.303 251 G HA3 0.246 4.206 3.960 0.001 0.000 0.303 251 G C 1.066 175.430 174.900 -0.893 0.000 0.974 251 G CA -0.368 44.161 45.100 -0.952 0.000 1.635 251 G HN 0.596 nan 8.290 nan 0.000 0.535 252 I N 1.060 121.268 120.570 -0.605 0.000 2.142 252 I HA -0.058 4.112 4.170 0.001 0.000 0.240 252 I C 1.017 177.040 176.117 -0.156 0.000 1.078 252 I CA 0.878 62.000 61.300 -0.297 0.000 1.343 252 I CB -0.339 37.546 38.000 -0.192 0.000 1.046 252 I HN 0.494 nan 8.210 nan 0.000 0.405 253 F N 1.308 121.248 119.950 -0.016 0.000 2.905 253 F HA -0.210 4.318 4.527 0.001 0.000 0.291 253 F C 0.582 176.382 175.800 -0.000 0.000 1.002 253 F CA -0.701 57.294 58.000 -0.008 0.000 0.978 253 F CB -1.965 37.028 39.000 -0.012 0.000 1.036 253 F HN 0.026 nan 8.300 nan 0.000 0.820 254 S N 0.702 116.486 115.700 0.140 0.000 2.562 254 S HA 0.382 4.852 4.470 0.001 0.000 0.281 254 S C 1.456 176.113 174.600 0.094 0.000 1.333 254 S CA -0.048 58.203 58.200 0.085 0.000 1.052 254 S CB 1.291 64.513 63.200 0.038 0.000 0.884 254 S HN 0.933 nan 8.310 nan 0.000 0.506 255 G N 4.603 113.448 108.800 0.074 0.000 2.714 255 G HA2 -0.331 3.630 3.960 0.001 0.000 0.368 255 G HA3 -0.331 3.630 3.960 0.001 0.000 0.368 255 G C -0.836 174.102 174.900 0.064 0.000 1.034 255 G CA 0.959 46.096 45.100 0.062 0.000 0.867 255 G HN 0.662 nan 8.290 nan 0.000 0.751 256 P HA 0.055 nan 4.420 nan 0.000 0.225 256 P C 1.879 179.214 177.300 0.058 0.000 1.148 256 P CA 2.111 65.242 63.100 0.051 0.000 0.779 256 P CB -0.452 31.279 31.700 0.051 0.000 0.780 257 A N 1.222 124.093 122.820 0.084 0.000 1.917 257 A HA -0.209 4.112 4.320 0.001 0.000 0.219 257 A C 2.225 179.808 177.584 -0.002 0.000 1.182 257 A CA 2.127 54.224 52.037 0.100 0.000 0.633 257 A CB -1.532 17.609 19.000 0.234 0.000 0.819 257 A HN 0.410 nan 8.150 nan 0.000 0.448 258 I N -3.542 117.001 120.570 -0.045 0.000 2.584 258 I HA -0.012 4.159 4.170 0.001 0.000 0.255 258 I C 2.079 178.175 176.117 -0.035 0.000 1.145 258 I CA 1.752 62.986 61.300 -0.111 0.000 1.462 258 I CB -0.183 37.751 38.000 -0.110 0.000 1.102 258 I HN 0.057 nan 8.210 nan 0.000 0.433 259 S N 1.075 116.775 115.700 0.000 0.000 2.382 259 S HA -0.095 4.375 4.470 0.001 0.000 0.228 259 S C 2.091 176.698 174.600 0.011 0.000 1.027 259 S CA 1.440 59.644 58.200 0.008 0.000 0.991 259 S CB -0.294 62.913 63.200 0.012 0.000 0.823 259 S HN 0.477 nan 8.310 nan 0.000 0.469 260 R N 0.477 120.991 120.500 0.023 0.000 2.090 260 R HA 0.177 4.517 4.340 0.001 0.000 0.228 260 R C 2.099 178.444 176.300 0.074 0.000 1.110 260 R CA 0.909 57.033 56.100 0.039 0.000 0.973 260 R CB -0.281 30.056 30.300 0.061 0.000 0.869 260 R HN 0.370 nan 8.270 nan 0.000 0.440 261 I N 0.723 121.338 120.570 0.074 0.000 2.226 261 I HA -0.282 3.888 4.170 0.001 0.000 0.245 261 I C 1.327 177.515 176.117 0.118 0.000 1.100 261 I CA 1.492 62.873 61.300 0.136 0.000 1.374 261 I CB -0.239 37.725 38.000 -0.061 0.000 1.057 261 I HN 0.250 nan 8.210 nan 0.000 0.413 262 N N 0.501 119.224 118.700 0.037 0.000 2.309 262 N HA -0.151 4.589 4.740 0.001 0.000 0.182 262 N C 1.612 177.131 175.510 0.015 0.000 1.018 262 N CA 0.775 53.839 53.050 0.025 0.000 0.876 262 N CB -0.038 38.454 38.487 0.009 0.000 0.972 262 N HN 0.298 nan 8.380 nan 0.000 0.434 263 N N 0.397 119.100 118.700 0.006 0.000 2.290 263 N HA 0.059 4.800 4.740 0.001 0.000 0.179 263 N C 0.132 175.606 175.510 -0.061 0.000 1.016 263 N CA 0.257 53.293 53.050 -0.024 0.000 0.871 263 N CB 0.054 38.524 38.487 -0.028 0.000 0.987 263 N HN 0.139 nan 8.380 nan 0.000 0.431 264 A N 0.311 123.085 122.820 -0.076 0.000 2.322 264 A HA 0.277 4.597 4.320 0.001 0.000 0.269 264 A C 0.267 177.697 177.584 -0.257 0.000 1.094 264 A CA -0.379 51.522 52.037 -0.226 0.000 0.807 264 A CB 0.500 19.270 19.000 -0.382 0.000 1.047 264 A HN 0.344 nan 8.150 nan 0.000 0.487 265 C N 2.527 121.633 119.300 -0.323 0.000 2.645 265 C HA 0.284 4.745 4.460 0.001 0.000 0.451 265 C C -0.161 174.632 174.990 -0.329 0.000 1.018 265 C CA -0.036 58.836 59.018 -0.244 0.000 1.180 265 C CB -2.939 24.690 27.740 -0.186 0.000 1.563 265 C HN 0.527 nan 8.230 nan 0.000 0.551 266 F N 1.382 121.292 119.950 -0.068 0.000 2.421 266 F HA 0.232 4.760 4.527 0.001 0.000 0.337 266 F C 1.587 177.311 175.800 -0.126 0.000 1.105 266 F CA -0.488 57.460 58.000 -0.088 0.000 1.049 266 F CB 1.042 40.011 39.000 -0.051 0.000 1.139 266 F HN 0.367 nan 8.300 nan 0.000 0.479 267 E N 1.988 122.165 120.200 -0.038 0.000 2.028 267 E HA 0.017 4.368 4.350 0.001 0.000 0.191 267 E C 0.186 176.788 176.600 0.002 0.000 0.988 267 E CA 0.795 57.090 56.400 -0.176 0.000 0.799 267 E CB 0.082 29.360 29.700 -0.704 0.000 0.755 267 E HN 0.584 nan 8.360 nan 0.000 0.447 268 A N -0.255 122.604 122.820 0.066 0.000 2.589 268 A HA 0.494 4.815 4.320 0.001 0.000 0.296 268 A C -1.219 176.379 177.584 0.023 0.000 1.062 268 A CA -0.637 51.483 52.037 0.139 0.000 0.686 268 A CB 1.690 20.876 19.000 0.310 0.000 1.282 268 A HN -0.076 nan 8.150 nan 0.000 0.404 269 V N 1.886 121.732 119.914 -0.113 0.000 2.347 269 V HA 0.489 4.610 4.120 0.001 0.000 0.280 269 V C -0.232 175.763 176.094 -0.165 0.000 1.021 269 V CA -0.522 61.636 62.300 -0.236 0.000 0.847 269 V CB 1.113 32.724 31.823 -0.352 0.000 0.990 269 V HN 0.670 nan 8.190 nan 0.000 0.444 270 V N 6.085 125.853 119.914 -0.243 0.000 2.427 270 V HA 0.728 4.849 4.120 0.001 0.000 0.286 270 V C 0.069 176.008 176.094 -0.258 0.000 1.034 270 V CA -0.495 61.581 62.300 -0.373 0.000 0.893 270 V CB 1.519 32.820 31.823 -0.871 0.000 0.982 270 V HN 0.746 nan 8.190 nan 0.000 0.452 271 V N 1.027 120.828 119.914 -0.188 0.000 3.141 271 V HA 0.882 5.002 4.120 0.001 0.000 0.312 271 V C 0.064 176.063 176.094 -0.158 0.000 1.157 271 V CA -0.535 61.676 62.300 -0.149 0.000 1.041 271 V CB 1.929 33.720 31.823 -0.053 0.000 1.071 271 V HN 0.894 nan 8.190 nan 0.000 0.441 272 T N -0.549 113.913 114.554 -0.154 0.000 2.902 272 T HA 0.340 4.691 4.350 0.001 0.000 0.280 272 T C 0.600 175.258 174.700 -0.070 0.000 0.992 272 T CA -0.025 62.006 62.100 -0.116 0.000 1.015 272 T CB 1.011 69.798 68.868 -0.135 0.000 1.044 272 T HN 1.068 nan 8.240 nan 0.000 0.520 273 N N 0.211 118.888 118.700 -0.037 0.000 2.413 273 N HA 0.002 4.743 4.740 0.001 0.000 0.207 273 N C 1.106 176.614 175.510 -0.004 0.000 1.206 273 N CA -0.105 52.938 53.050 -0.011 0.000 0.832 273 N CB -0.728 37.762 38.487 0.005 0.000 1.037 273 N HN 0.636 nan 8.380 nan 0.000 0.467 274 T N 0.567 115.114 114.554 -0.012 0.000 2.760 274 T HA -0.037 4.314 4.350 0.001 0.000 0.269 274 T C 0.688 175.402 174.700 0.023 0.000 1.047 274 T CA 1.072 63.188 62.100 0.027 0.000 1.139 274 T CB -0.095 68.810 68.868 0.062 0.000 0.855 274 T HN 0.358 nan 8.240 nan 0.000 0.471 275 I N 0.716 121.283 120.570 -0.005 0.000 2.608 275 I HA 0.328 4.499 4.170 0.001 0.000 0.295 275 I C -2.655 173.453 176.117 -0.015 0.000 1.049 275 I CA -3.015 58.264 61.300 -0.035 0.000 1.063 275 I CB 2.385 40.348 38.000 -0.061 0.000 1.248 275 I HN -0.235 nan 8.210 nan 0.000 0.424 276 P HA 0.015 nan 4.420 nan 0.000 0.262 276 P C -0.325 177.014 177.300 0.064 0.000 1.199 276 P CA 0.081 63.209 63.100 0.047 0.000 0.763 276 P CB 0.422 32.194 31.700 0.119 0.000 0.790 277 Q N 1.745 121.582 119.800 0.062 0.000 2.189 277 Q HA 0.038 4.378 4.340 0.001 0.000 0.223 277 Q C 1.218 177.236 176.000 0.030 0.000 0.828 277 Q CA 0.138 55.983 55.803 0.069 0.000 0.967 277 Q CB 0.331 29.113 28.738 0.073 0.000 1.139 277 Q HN 0.406 nan 8.270 nan 0.000 0.497 278 E N 1.700 121.916 120.200 0.027 0.000 2.049 278 E HA -0.185 4.166 4.350 0.001 0.000 0.198 278 E C 1.366 177.941 176.600 -0.041 0.000 1.007 278 E CA 1.492 57.893 56.400 0.000 0.000 0.809 278 E CB 0.043 29.752 29.700 0.014 0.000 0.749 278 E HN 0.218 nan 8.360 nan 0.000 0.450 279 D N -0.500 119.880 120.400 -0.034 0.000 2.178 279 D HA -0.089 4.551 4.640 0.001 0.000 0.202 279 D C 1.657 177.817 176.300 -0.234 0.000 0.974 279 D CA 0.860 54.801 54.000 -0.098 0.000 0.841 279 D CB 0.041 40.833 40.800 -0.014 0.000 0.953 279 D HN 0.061 nan 8.370 nan 0.000 0.478 280 K N -0.386 119.936 120.400 -0.130 0.000 2.116 280 K HA 0.094 4.414 4.320 0.001 0.000 0.203 280 K C 2.115 178.593 176.600 -0.203 0.000 1.052 280 K CA 0.417 56.610 56.287 -0.157 0.000 0.952 280 K CB 0.080 32.562 32.500 -0.031 0.000 0.729 280 K HN 0.048 nan 8.250 nan 0.000 0.446 281 M N 0.720 120.235 119.600 -0.141 0.000 2.358 281 M HA -0.168 4.312 4.480 0.001 0.000 0.264 281 M C 2.398 178.617 176.300 -0.135 0.000 1.064 281 M CA 1.661 56.894 55.300 -0.111 0.000 1.093 281 M CB -0.309 32.258 32.600 -0.056 0.000 1.401 281 M HN 0.138 nan 8.290 nan 0.000 0.440 282 K N 0.464 120.723 120.400 -0.234 0.000 1.978 282 K HA -0.166 4.154 4.320 0.001 0.000 0.214 282 K C 1.404 177.915 176.600 -0.148 0.000 1.049 282 K CA 1.962 58.105 56.287 -0.240 0.000 0.939 282 K CB -1.754 30.508 32.500 -0.397 0.000 0.721 282 K HN 0.609 nan 8.250 nan 0.000 0.441 283 H N -2.095 116.965 119.070 -0.017 0.000 2.538 283 H HA 0.334 4.890 4.556 0.001 0.000 0.286 283 H C -0.156 175.149 175.328 -0.039 0.000 1.035 283 H CA -0.432 55.602 56.048 -0.023 0.000 1.169 283 H CB -0.874 28.877 29.762 -0.019 0.000 1.417 283 H HN 0.393 nan 8.280 nan 0.000 0.567 284 C N 2.241 121.526 119.300 -0.025 0.000 2.679 284 C HA 0.252 4.713 4.460 0.001 0.000 0.354 284 C C 1.618 176.578 174.990 -0.050 0.000 1.067 284 C CA -0.273 58.714 59.018 -0.051 0.000 1.317 284 C CB 0.004 27.668 27.740 -0.127 0.000 1.843 284 C HN 0.542 nan 8.230 nan 0.000 0.459 285 S N 2.957 118.647 115.700 -0.017 0.000 2.436 285 S HA -0.007 4.464 4.470 0.001 0.000 0.228 285 S C 2.003 176.605 174.600 0.003 0.000 1.014 285 S CA 1.218 59.417 58.200 -0.002 0.000 0.950 285 S CB -0.192 63.017 63.200 0.014 0.000 0.784 285 S HN 0.995 nan 8.310 nan 0.000 0.504 286 K N 1.624 122.021 120.400 -0.006 0.000 2.209 286 K HA 0.238 4.559 4.320 0.001 0.000 0.204 286 K C 0.887 177.473 176.600 -0.023 0.000 1.048 286 K CA 1.046 57.336 56.287 0.005 0.000 0.940 286 K CB -1.108 31.400 32.500 0.014 0.000 0.729 286 K HN 0.647 nan 8.250 nan 0.000 0.451 287 I N 1.697 122.225 120.570 -0.070 0.000 2.533 287 I HA 0.071 4.242 4.170 0.001 0.000 0.284 287 I C 0.359 176.462 176.117 -0.023 0.000 1.109 287 I CA -0.008 61.242 61.300 -0.083 0.000 1.412 287 I CB 1.143 39.059 38.000 -0.139 0.000 1.396 287 I HN 0.441 nan 8.210 nan 0.000 0.543 288 Q N 4.394 124.180 119.800 -0.024 0.000 2.348 288 Q HA 0.664 5.005 4.340 0.001 0.000 0.271 288 Q C -1.334 174.634 176.000 -0.054 0.000 1.067 288 Q CA -0.785 55.019 55.803 0.002 0.000 0.839 288 Q CB 3.077 31.862 28.738 0.080 0.000 1.354 288 Q HN 0.419 nan 8.270 nan 0.000 0.447 289 V N 2.829 122.731 119.914 -0.019 0.000 2.555 289 V HA 0.492 4.613 4.120 0.001 0.000 0.302 289 V C -0.482 175.592 176.094 -0.033 0.000 1.038 289 V CA -0.693 61.585 62.300 -0.038 0.000 0.887 289 V CB 1.648 33.470 31.823 -0.002 0.000 0.991 289 V HN 0.648 nan 8.190 nan 0.000 0.434 290 I N 2.932 123.454 120.570 -0.080 0.000 2.336 290 I HA 0.326 4.497 4.170 0.001 0.000 0.292 290 I C -0.222 175.886 176.117 -0.015 0.000 0.991 290 I CA -0.368 60.912 61.300 -0.034 0.000 1.227 290 I CB 1.431 39.385 38.000 -0.078 0.000 1.366 290 I HN 0.551 nan 8.210 nan 0.000 0.466 291 D N 6.408 126.816 120.400 0.014 0.000 2.325 291 D HA 0.210 4.851 4.640 0.001 0.000 0.251 291 D C 0.421 176.727 176.300 0.009 0.000 1.196 291 D CA -0.199 53.808 54.000 0.012 0.000 0.866 291 D CB 1.007 41.820 40.800 0.021 0.000 1.101 291 D HN 0.447 nan 8.370 nan 0.000 0.476 292 I N 0.807 121.379 120.570 0.003 0.000 3.976 292 I HA 0.148 4.319 4.170 0.001 0.000 0.337 292 I C 1.626 177.752 176.117 0.015 0.000 1.359 292 I CA -0.248 61.057 61.300 0.008 0.000 1.098 292 I CB -0.208 37.791 38.000 -0.003 0.000 1.027 292 I HN 0.210 nan 8.210 nan 0.000 0.394 293 S N 0.800 116.508 115.700 0.013 0.000 2.399 293 S HA -0.215 4.255 4.470 0.001 0.000 0.231 293 S C 2.261 176.865 174.600 0.007 0.000 1.022 293 S CA 1.759 59.967 58.200 0.012 0.000 0.983 293 S CB -0.851 62.355 63.200 0.010 0.000 0.803 293 S HN 0.578 nan 8.310 nan 0.000 0.480 294 M N 1.702 121.306 119.600 0.008 0.000 2.117 294 M HA 0.252 4.732 4.480 0.001 0.000 0.262 294 M C 2.458 178.761 176.300 0.006 0.000 1.065 294 M CA 1.730 57.032 55.300 0.003 0.000 1.114 294 M CB -1.820 30.783 32.600 0.005 0.000 1.361 294 M HN 0.509 nan 8.290 nan 0.000 0.408 295 I N -0.020 120.560 120.570 0.018 0.000 2.202 295 I HA -0.238 3.932 4.170 0.001 0.000 0.242 295 I C 2.478 178.613 176.117 0.031 0.000 1.091 295 I CA 1.340 62.658 61.300 0.030 0.000 1.368 295 I CB -0.593 37.437 38.000 0.051 0.000 1.058 295 I HN 0.469 nan 8.210 nan 0.000 0.410 296 L N 0.649 121.890 121.223 0.031 0.000 1.994 296 L HA -0.200 4.140 4.340 0.001 0.000 0.208 296 L C 2.951 179.820 176.870 -0.001 0.000 1.071 296 L CA 1.463 56.322 54.840 0.031 0.000 0.745 296 L CB -0.903 41.178 42.059 0.036 0.000 0.892 296 L HN 0.247 nan 8.230 nan 0.000 0.431 297 A N -0.428 122.383 122.820 -0.016 0.000 1.917 297 A HA -0.242 4.079 4.320 0.001 0.000 0.219 297 A C 2.231 179.784 177.584 -0.053 0.000 1.182 297 A CA 1.790 53.800 52.037 -0.045 0.000 0.633 297 A CB -0.438 18.541 19.000 -0.035 0.000 0.819 297 A HN 0.386 nan 8.150 nan 0.000 0.448 298 E N -0.469 119.714 120.200 -0.029 0.000 2.152 298 E HA -0.053 4.298 4.350 0.001 0.000 0.192 298 E C 2.356 178.938 176.600 -0.030 0.000 0.983 298 E CA 1.064 57.446 56.400 -0.030 0.000 0.818 298 E CB -0.409 29.278 29.700 -0.021 0.000 0.758 298 E HN 0.581 nan 8.360 nan 0.000 0.467 299 A N 1.065 123.880 122.820 -0.008 0.000 1.873 299 A HA -0.122 4.198 4.320 0.001 0.000 0.215 299 A C 2.310 179.898 177.584 0.007 0.000 1.186 299 A CA 0.940 52.988 52.037 0.019 0.000 0.616 299 A CB -0.589 18.454 19.000 0.071 0.000 0.823 299 A HN 0.153 nan 8.150 nan 0.000 0.442 300 I N -0.953 119.581 120.570 -0.060 0.000 2.099 300 I HA -0.292 3.879 4.170 0.001 0.000 0.239 300 I C 2.716 178.707 176.117 -0.210 0.000 1.066 300 I CA 1.884 63.032 61.300 -0.253 0.000 1.324 300 I CB -0.377 37.339 38.000 -0.473 0.000 1.037 300 I HN 0.358 nan 8.210 nan 0.000 0.401 301 R N 0.914 121.330 120.500 -0.140 0.000 2.133 301 R HA -0.205 4.136 4.340 0.001 0.000 0.247 301 R C 2.405 178.692 176.300 -0.022 0.000 1.151 301 R CA 1.682 57.746 56.100 -0.061 0.000 0.971 301 R CB -0.089 30.181 30.300 -0.050 0.000 0.866 301 R HN 0.346 nan 8.270 nan 0.000 0.447 302 R N -1.173 119.308 120.500 -0.032 0.000 2.127 302 R HA 0.021 4.361 4.340 0.001 0.000 0.217 302 R C 2.160 178.450 176.300 -0.017 0.000 1.074 302 R CA 1.456 57.536 56.100 -0.033 0.000 0.991 302 R CB -0.127 30.145 30.300 -0.047 0.000 0.895 302 R HN 0.271 nan 8.270 nan 0.000 0.450 303 T N 0.434 114.999 114.554 0.018 0.000 2.708 303 T HA -0.211 4.139 4.350 0.001 0.000 0.266 303 T C 1.728 176.475 174.700 0.078 0.000 1.037 303 T CA 1.397 63.513 62.100 0.027 0.000 1.146 303 T CB -0.418 68.498 68.868 0.080 0.000 0.865 303 T HN 0.441 nan 8.240 nan 0.000 0.435 304 H N 0.905 120.002 119.070 0.044 0.000 2.428 304 H HA 0.016 4.572 4.556 0.000 0.000 0.296 304 H C 1.613 176.949 175.328 0.013 0.000 1.062 304 H CA 0.994 57.083 56.048 0.068 0.000 1.350 304 H CB 0.121 29.931 29.762 0.081 0.000 1.403 304 H HN 0.171 nan 8.280 nan 0.000 0.533 305 N N -0.140 118.450 118.700 -0.184 0.000 2.415 305 N HA 0.025 4.765 4.740 0.001 0.000 0.176 305 N C 1.132 176.558 175.510 -0.140 0.000 1.042 305 N CA 1.089 54.001 53.050 -0.230 0.000 0.902 305 N CB 0.362 38.762 38.487 -0.146 0.000 0.986 305 N HN 0.578 nan 8.380 nan 0.000 0.447 306 G N 0.693 109.439 108.800 -0.091 0.000 2.142 306 G HA2 -0.239 3.721 3.960 0.001 0.000 0.225 306 G HA3 -0.239 3.721 3.960 0.001 0.000 0.225 306 G C -0.221 174.642 174.900 -0.062 0.000 1.015 306 G CA -0.101 44.958 45.100 -0.069 0.000 0.716 306 G HN 0.359 nan 8.290 nan 0.000 0.508 307 E N 0.021 120.183 120.200 -0.063 0.000 2.292 307 E HA 0.566 4.917 4.350 0.001 0.000 0.258 307 E C 0.628 177.188 176.600 -0.067 0.000 1.115 307 E CA -0.103 56.260 56.400 -0.062 0.000 0.929 307 E CB 0.907 30.570 29.700 -0.061 0.000 1.161 307 E HN 0.213 nan 8.360 nan 0.000 0.453 308 S N 0.386 116.041 115.700 -0.076 0.000 2.498 308 S HA 0.005 4.476 4.470 0.001 0.000 0.281 308 S C 0.762 175.280 174.600 -0.136 0.000 1.265 308 S CA -0.521 57.617 58.200 -0.103 0.000 1.071 308 S CB 0.375 63.514 63.200 -0.102 0.000 0.894 308 S HN 0.458 nan 8.310 nan 0.000 0.491 309 V N 3.573 123.382 119.914 -0.174 0.000 3.649 309 V HA 0.100 4.221 4.120 0.001 0.000 0.275 309 V C 1.674 177.476 176.094 -0.486 0.000 1.281 309 V CA 1.095 63.256 62.300 -0.230 0.000 1.143 309 V CB -0.640 31.097 31.823 -0.143 0.000 0.892 309 V HN 0.894 nan 8.190 nan 0.000 0.441 310 S N -0.812 114.570 115.700 -0.530 0.000 2.423 310 S HA -0.156 4.315 4.470 0.001 0.000 0.231 310 S C 2.179 176.490 174.600 -0.481 0.000 1.014 310 S CA 1.648 59.370 58.200 -0.798 0.000 0.965 310 S CB -1.419 61.534 63.200 -0.412 0.000 0.785 310 S HN 1.144 nan 8.310 nan 0.000 0.495 311 Y N 1.526 121.666 120.300 -0.267 0.000 2.228 311 Y HA -0.004 4.547 4.550 0.001 0.000 0.285 311 Y C 2.402 178.236 175.900 -0.110 0.000 1.178 311 Y CA 1.619 59.633 58.100 -0.143 0.000 1.202 311 Y CB -1.142 37.257 38.460 -0.103 0.000 0.974 311 Y HN 0.336 nan 8.280 nan 0.000 0.527 312 L N -0.914 120.216 121.223 -0.156 0.000 2.551 312 L HA -0.006 4.335 4.340 0.001 0.000 0.228 312 L C 1.885 178.839 176.870 0.141 0.000 1.153 312 L CA 0.593 55.414 54.840 -0.031 0.000 0.851 312 L CB -1.534 40.507 42.059 -0.030 0.000 0.959 312 L HN 0.481 nan 8.230 nan 0.000 0.451 313 F N -0.685 119.229 119.950 -0.061 0.000 2.367 313 F HA 0.120 4.649 4.527 0.003 0.000 0.298 313 F C 2.204 177.919 175.800 -0.141 0.000 1.094 313 F CA 0.552 58.467 58.000 -0.142 0.000 1.409 313 F CB -0.963 37.889 39.000 -0.245 0.000 1.064 313 F HN 0.236 nan 8.300 nan 0.000 0.528 314 S N -1.656 114.095 115.700 0.085 0.000 2.937 314 S HA 0.517 4.988 4.470 0.001 0.000 0.252 314 S C 0.255 174.861 174.600 0.010 0.000 1.022 314 S CA 0.388 58.602 58.200 0.023 0.000 1.079 314 S CB -1.173 62.029 63.200 0.003 0.000 1.035 314 S HN 0.524 nan 8.310 nan 0.000 0.594 315 H N -1.203 117.877 119.070 0.016 0.000 2.974 315 H HA 0.890 5.446 4.556 0.001 0.000 0.366 315 H C -0.321 175.014 175.328 0.011 0.000 1.155 315 H CA -0.385 55.664 56.048 0.003 0.000 1.186 315 H CB 0.569 30.324 29.762 -0.012 0.000 1.799 315 H HN 0.898 nan 8.280 nan 0.000 0.541 316 V N 0.000 119.917 119.914 0.006 0.000 2.409 316 V HA 0.000 4.120 4.120 0.001 0.000 0.244 316 V CA 0.000 62.306 62.300 0.011 0.000 1.235 316 V CB 0.000 31.829 31.823 0.009 0.000 1.184 316 V HN 0.000 nan 8.190 nan 0.000 0.556