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 3hxy_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKSTAEIRQA FLDFFHSKGH QVVASSSLVP HNDPTLLFTN AGMNQFKDVF DATA SEQUENCE LGLDKRNYSR ATTSQRCVRA GGKHNDLENV GYTARHHTFF EMLGNFSFGD DATA SEQUENCE YFKLDAILFA WLLLTSEKWF ALPKERLWVT VYESDDEAYE IWEKEVGIPR DATA SEQUENCE ERIIRIGDNK GAPYASDNFW QMGDTGPCGP CTEIFYDHGD HIWGGPPGSP DATA SEQUENCE EEDGDRYIEI WNIVFMQFNR QADGTMEPLP KPSVDTGMGL ERIAAVLQHV DATA SEQUENCE NSNYDIDLFR TLIQAVAKVT GATDLSNKSL RVIADHIRSC AFLIADGVMP DATA SEQUENCE SNENRGYVLR RIIRRAVRHG NMLGAKETFF YKLVGPLIDV MGSAGEDLKR DATA SEQUENCE QQAQVEQVLK TEEEQFARTL ERGLALLDEE LAKLSGDTLD GETAFRLYDT DATA SEQUENCE YGFPVDLTAD VCRERNIKVD EAGFEAAMEE QRRRAREASG F 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.594 174.600 -0.009 0.000 1.055 1 S CA 0.000 58.212 58.200 0.020 0.000 1.107 1 S CB 0.000 63.203 63.200 0.006 0.000 0.593 2 K N 1.852 122.228 120.400 -0.041 0.000 2.249 2 K HA 0.525 4.821 4.320 -0.040 0.000 0.280 2 K C 0.318 176.886 176.600 -0.053 0.000 1.033 2 K CA -0.002 56.260 56.287 -0.042 0.000 0.946 2 K CB 1.202 33.669 32.500 -0.055 0.000 1.005 2 K HN 0.722 nan 8.250 nan 0.000 0.469 3 S N 1.438 117.119 115.700 -0.031 0.000 2.614 3 S HA 0.045 4.491 4.470 -0.040 0.000 0.265 3 S C 1.223 175.797 174.600 -0.044 0.000 1.303 3 S CA -0.499 57.682 58.200 -0.032 0.000 1.000 3 S CB 1.250 64.439 63.200 -0.017 0.000 0.935 3 S HN 0.573 nan 8.310 nan 0.000 0.551 4 T N 1.727 116.254 114.554 -0.046 0.000 2.720 4 T HA -0.106 4.220 4.350 -0.040 0.000 0.268 4 T C 2.128 176.807 174.700 -0.036 0.000 1.037 4 T CA 1.726 63.794 62.100 -0.054 0.000 1.144 4 T CB -0.938 67.898 68.868 -0.053 0.000 0.864 4 T HN 0.825 nan 8.240 nan 0.000 0.444 5 A N 1.372 124.180 122.820 -0.021 0.000 1.933 5 A HA -0.121 4.176 4.320 -0.040 0.000 0.218 5 A C 2.176 179.773 177.584 0.021 0.000 1.175 5 A CA 1.575 53.612 52.037 -0.001 0.000 0.628 5 A CB -0.471 18.529 19.000 -0.000 0.000 0.814 5 A HN 0.573 nan 8.150 nan 0.000 0.444 6 E N -0.460 119.752 120.200 0.020 0.000 2.152 6 E HA -0.081 4.245 4.350 -0.040 0.000 0.192 6 E C 1.774 178.425 176.600 0.085 0.000 0.983 6 E CA 0.984 57.413 56.400 0.049 0.000 0.818 6 E CB -0.206 29.514 29.700 0.034 0.000 0.758 6 E HN 0.715 nan 8.360 nan 0.000 0.467 7 I N 0.654 121.247 120.570 0.038 0.000 2.353 7 I HA -0.214 3.932 4.170 -0.040 0.000 0.248 7 I C 2.666 178.861 176.117 0.131 0.000 1.119 7 I CA 0.756 62.085 61.300 0.049 0.000 1.417 7 I CB -0.175 37.749 38.000 -0.126 0.000 1.078 7 I HN 0.012 nan 8.210 nan 0.000 0.421 8 R N 0.776 121.312 120.500 0.061 0.000 2.081 8 R HA -0.252 4.064 4.340 -0.040 0.000 0.235 8 R C 2.347 178.742 176.300 0.157 0.000 1.131 8 R CA 1.827 57.965 56.100 0.063 0.000 0.960 8 R CB -0.131 30.173 30.300 0.007 0.000 0.856 8 R HN 0.218 nan 8.270 nan 0.000 0.436 9 Q N 0.172 120.055 119.800 0.139 0.000 2.123 9 Q HA 0.001 4.318 4.340 -0.040 0.000 0.199 9 Q C 1.794 177.921 176.000 0.213 0.000 0.966 9 Q CA 1.898 57.791 55.803 0.149 0.000 0.845 9 Q CB -0.201 28.599 28.738 0.103 0.000 0.907 9 Q HN 0.431 nan 8.270 nan 0.000 0.439 10 A N -0.335 122.645 122.820 0.266 0.000 1.902 10 A HA -0.170 4.126 4.320 -0.040 0.000 0.217 10 A C 2.008 179.769 177.584 0.296 0.000 1.181 10 A CA 1.422 53.674 52.037 0.358 0.000 0.623 10 A CB -1.020 18.266 19.000 0.477 0.000 0.818 10 A HN 0.567 nan 8.150 nan 0.000 0.443 11 F N 0.590 120.633 119.950 0.154 0.000 2.102 11 F HA -0.162 4.340 4.527 -0.043 0.000 0.298 11 F C 1.929 177.819 175.800 0.150 0.000 1.105 11 F CA 1.914 59.955 58.000 0.067 0.000 1.239 11 F CB -0.209 38.825 39.000 0.057 0.000 0.991 11 F HN 0.149 nan 8.300 nan 0.000 0.474 12 L N -0.100 121.336 121.223 0.356 0.000 2.046 12 L HA -0.215 4.102 4.340 -0.040 0.000 0.208 12 L C 2.147 179.101 176.870 0.139 0.000 1.077 12 L CA 1.375 56.363 54.840 0.245 0.000 0.747 12 L CB -0.886 41.305 42.059 0.221 0.000 0.896 12 L HN 0.093 nan 8.230 nan 0.000 0.432 13 D N -0.208 120.278 120.400 0.143 0.000 2.144 13 D HA -0.214 4.402 4.640 -0.040 0.000 0.199 13 D C 1.885 178.229 176.300 0.073 0.000 0.984 13 D CA 1.131 55.224 54.000 0.156 0.000 0.834 13 D CB -0.224 40.712 40.800 0.226 0.000 0.955 13 D HN 0.194 nan 8.370 nan 0.000 0.465 14 F N 0.591 120.345 119.950 -0.326 0.000 2.046 14 F HA -0.243 4.259 4.527 -0.042 0.000 0.297 14 F C 2.003 177.328 175.800 -0.791 0.000 1.123 14 F CA 1.503 58.943 58.000 -0.934 0.000 1.199 14 F CB -0.422 37.630 39.000 -1.579 0.000 0.972 14 F HN -0.149 nan 8.300 nan 0.000 0.474 15 F N -0.660 118.976 119.950 -0.524 0.000 2.325 15 F HA -0.108 4.401 4.527 -0.031 0.000 0.299 15 F C 2.724 178.327 175.800 -0.328 0.000 1.090 15 F CA 1.494 59.073 58.000 -0.702 0.000 1.392 15 F CB -1.116 37.342 39.000 -0.902 0.000 1.053 15 F HN 0.196 nan 8.300 nan 0.000 0.521 16 H N 0.000 119.025 119.070 -0.076 0.000 2.387 16 H HA -0.130 4.401 4.556 -0.042 0.000 0.299 16 H C 2.227 177.521 175.328 -0.057 0.000 1.090 16 H CA 1.705 57.746 56.048 -0.012 0.000 1.332 16 H CB 0.062 29.831 29.762 0.013 0.000 1.386 16 H HN 0.315 nan 8.280 nan 0.000 0.516 17 S N 0.046 115.674 115.700 -0.122 0.000 2.481 17 S HA -0.006 4.440 4.470 -0.040 0.000 0.231 17 S C 1.347 175.799 174.600 -0.247 0.000 0.996 17 S CA 0.301 58.402 58.200 -0.165 0.000 0.942 17 S CB 0.057 63.209 63.200 -0.080 0.000 0.768 17 S HN 0.185 nan 8.310 nan 0.000 0.520 18 K N 1.197 121.401 120.400 -0.325 0.000 2.500 18 K HA 0.326 4.622 4.320 -0.040 0.000 0.206 18 K C 1.132 177.692 176.600 -0.066 0.000 1.034 18 K CA 0.389 56.520 56.287 -0.260 0.000 1.179 18 K CB -0.288 31.863 32.500 -0.581 0.000 0.884 18 K HN 0.542 nan 8.250 nan 0.000 0.493 19 G N 1.429 110.158 108.800 -0.118 0.000 2.148 19 G HA2 -0.266 3.670 3.960 -0.040 0.000 0.254 19 G HA3 -0.266 3.670 3.960 -0.040 0.000 0.254 19 G C -0.369 174.452 174.900 -0.131 0.000 0.981 19 G CA 0.095 45.117 45.100 -0.131 0.000 0.670 19 G HN 0.485 nan 8.290 nan 0.000 0.528 20 H N -0.169 118.818 119.070 -0.139 0.000 2.548 20 H HA 0.521 5.051 4.556 -0.043 0.000 0.331 20 H C 0.549 175.844 175.328 -0.055 0.000 1.093 20 H CA 0.120 56.124 56.048 -0.073 0.000 1.367 20 H CB 1.199 30.931 29.762 -0.049 0.000 1.455 20 H HN 0.398 nan 8.280 nan 0.000 0.519 21 Q N 2.470 122.252 119.800 -0.031 0.000 2.296 21 Q HA 0.202 4.518 4.340 -0.040 0.000 0.262 21 Q C -1.084 174.881 176.000 -0.060 0.000 0.981 21 Q CA -0.398 55.325 55.803 -0.132 0.000 0.905 21 Q CB 0.465 28.849 28.738 -0.589 0.000 1.186 21 Q HN 0.485 nan 8.270 nan 0.000 0.399 22 V N 6.037 125.988 119.914 0.062 0.000 2.405 22 V HA 0.197 4.294 4.120 -0.040 0.000 0.264 22 V C -0.244 175.870 176.094 0.033 0.000 1.048 22 V CA -0.375 61.971 62.300 0.077 0.000 0.966 22 V CB 0.685 32.552 31.823 0.074 0.000 1.015 22 V HN 0.637 nan 8.190 nan 0.000 0.477 23 V N 4.708 124.669 119.914 0.078 0.000 2.483 23 V HA 0.687 4.783 4.120 -0.040 0.000 0.295 23 V C 0.660 176.826 176.094 0.121 0.000 1.035 23 V CA -0.711 61.655 62.300 0.110 0.000 0.896 23 V CB 1.727 33.695 31.823 0.242 0.000 0.986 23 V HN 0.950 nan 8.190 nan 0.000 0.447 24 A N 3.205 126.072 122.820 0.078 0.000 2.425 24 A HA 0.438 4.734 4.320 -0.040 0.000 0.242 24 A C 0.743 178.350 177.584 0.039 0.000 1.077 24 A CA 0.240 52.310 52.037 0.056 0.000 0.781 24 A CB 0.300 19.325 19.000 0.041 0.000 1.020 24 A HN 0.979 nan 8.150 nan 0.000 0.494 25 S N 0.889 116.605 115.700 0.027 0.000 2.560 25 S HA 0.328 4.774 4.470 -0.040 0.000 0.284 25 S C 0.796 175.384 174.600 -0.020 0.000 1.327 25 S CA 0.014 58.212 58.200 -0.005 0.000 1.055 25 S CB -0.189 62.998 63.200 -0.021 0.000 0.868 25 S HN 1.540 nan 8.310 nan 0.000 0.506 26 S N 3.889 119.555 115.700 -0.057 0.000 2.655 26 S HA 0.447 4.893 4.470 -0.040 0.000 0.265 26 S C 0.424 175.032 174.600 0.014 0.000 1.240 26 S CA -0.629 57.545 58.200 -0.042 0.000 0.986 26 S CB 0.997 64.135 63.200 -0.103 0.000 0.985 26 S HN 0.842 nan 8.310 nan 0.000 0.562 27 S N -0.545 115.195 115.700 0.066 0.000 2.589 27 S HA 0.198 4.644 4.470 -0.040 0.000 0.265 27 S C 1.066 175.719 174.600 0.088 0.000 1.342 27 S CA -0.684 57.571 58.200 0.091 0.000 1.005 27 S CB -0.378 62.892 63.200 0.116 0.000 0.909 27 S HN 0.637 nan 8.310 nan 0.000 0.555 28 L N 2.521 123.802 121.223 0.096 0.000 2.376 28 L HA 0.120 4.436 4.340 -0.040 0.000 0.219 28 L C 0.078 177.077 176.870 0.214 0.000 1.133 28 L CA 0.186 55.089 54.840 0.104 0.000 0.816 28 L CB -0.054 42.028 42.059 0.039 0.000 0.933 28 L HN 0.376 nan 8.230 nan 0.000 0.449 29 V N 1.102 121.129 119.914 0.189 0.000 2.385 29 V HA 0.225 4.321 4.120 -0.040 0.000 0.269 29 V C -2.021 174.162 176.094 0.147 0.000 1.043 29 V CA -1.634 60.786 62.300 0.201 0.000 0.906 29 V CB 0.733 32.637 31.823 0.135 0.000 0.995 29 V HN -0.006 nan 8.190 nan 0.000 0.467 30 P HA 0.139 nan 4.420 nan 0.000 0.269 30 P C -0.584 176.784 177.300 0.113 0.000 1.209 30 P CA -0.178 63.003 63.100 0.135 0.000 0.776 30 P CB 0.256 32.017 31.700 0.100 0.000 0.876 31 H N 2.791 121.875 119.070 0.022 0.000 3.067 31 H HA 0.125 4.665 4.556 -0.026 0.000 0.265 31 H C 0.761 176.096 175.328 0.013 0.000 1.234 31 H CA 0.633 56.689 56.048 0.013 0.000 1.452 31 H CB -0.928 28.833 29.762 -0.002 0.000 1.527 31 H HN 0.406 nan 8.280 nan 0.000 0.486 32 N N 2.653 121.377 118.700 0.041 0.000 2.740 32 N HA -0.241 4.476 4.740 -0.040 0.000 0.248 32 N C -1.343 174.191 175.510 0.041 0.000 1.062 32 N CA 1.030 54.098 53.050 0.031 0.000 0.704 32 N CB -0.923 37.585 38.487 0.036 0.000 0.968 32 N HN 0.601 nan 8.380 nan 0.000 0.547 33 D N -0.361 120.064 120.400 0.041 0.000 2.468 33 D HA 0.412 5.028 4.640 -0.040 0.000 0.272 33 D C -3.120 173.192 176.300 0.019 0.000 1.221 33 D CA -1.431 52.590 54.000 0.035 0.000 0.860 33 D CB 1.097 41.928 40.800 0.051 0.000 1.190 33 D HN 0.279 nan 8.370 nan 0.000 0.509 34 P HA 0.312 nan 4.420 nan 0.000 0.308 34 P C 0.106 177.400 177.300 -0.011 0.000 1.497 34 P CA -0.013 63.079 63.100 -0.013 0.000 1.101 34 P CB 1.803 33.489 31.700 -0.023 0.000 1.095 35 T N 1.406 115.953 114.554 -0.012 0.000 14.138 35 T HA -0.337 3.989 4.350 -0.040 0.000 0.419 35 T C 0.405 175.089 174.700 -0.026 0.000 1.441 35 T CA 0.405 62.499 62.100 -0.011 0.000 2.333 35 T CB -2.067 66.804 68.868 0.004 0.000 2.759 35 T HN 0.508 nan 8.240 nan 0.000 0.267 36 L N 2.078 123.295 121.223 -0.010 0.000 2.540 36 L HA 0.391 4.707 4.340 -0.040 0.000 0.276 36 L C 1.546 178.368 176.870 -0.079 0.000 1.212 36 L CA 0.284 55.117 54.840 -0.012 0.000 0.893 36 L CB 0.200 42.281 42.059 0.036 0.000 1.138 36 L HN 0.664 nan 8.230 nan 0.000 0.491 37 L N 5.310 126.438 121.223 -0.158 0.000 2.005 37 L HA 0.170 4.486 4.340 -0.040 0.000 0.207 37 L C -0.087 176.412 176.870 -0.619 0.000 1.072 37 L CA 1.601 56.170 54.840 -0.452 0.000 0.744 37 L CB -0.091 41.658 42.059 -0.516 0.000 0.895 37 L HN 0.568 nan 8.230 nan 0.000 0.433 38 F N -1.766 118.232 119.950 0.080 0.000 2.613 38 F HA 0.345 4.841 4.527 -0.052 0.000 0.310 38 F C 0.269 176.116 175.800 0.078 0.000 1.085 38 F CA -1.372 56.675 58.000 0.079 0.000 0.945 38 F CB 0.734 39.785 39.000 0.085 0.000 1.298 38 F HN -0.470 nan 8.300 nan 0.000 0.455 39 T N 2.097 116.816 114.554 0.274 0.000 2.829 39 T HA 0.104 4.430 4.350 -0.040 0.000 0.293 39 T C 0.730 175.499 174.700 0.115 0.000 0.970 39 T CA 0.130 62.321 62.100 0.151 0.000 1.168 39 T CB -0.021 68.896 68.868 0.081 0.000 0.911 39 T HN 0.654 nan 8.240 nan 0.000 0.535 40 N N 0.974 119.759 118.700 0.141 0.000 2.159 40 N HA 0.387 5.103 4.740 -0.040 0.000 0.217 40 N C -0.236 175.350 175.510 0.127 0.000 1.223 40 N CA -0.436 52.702 53.050 0.147 0.000 0.896 40 N CB 0.811 39.464 38.487 0.277 0.000 1.064 40 N HN 0.600 nan 8.380 nan 0.000 0.518 41 A N -1.044 121.856 122.820 0.132 0.000 2.587 41 A HA 0.744 5.040 4.320 -0.040 0.000 0.293 41 A C 0.871 178.522 177.584 0.111 0.000 1.087 41 A CA -0.437 51.688 52.037 0.147 0.000 0.692 41 A CB 0.815 20.003 19.000 0.314 0.000 1.291 41 A HN 0.032 nan 8.150 nan 0.000 0.407 42 G N 0.096 108.990 108.800 0.157 0.000 2.484 42 G HA2 0.061 3.997 3.960 -0.040 0.000 0.218 42 G HA3 0.061 3.997 3.960 -0.040 0.000 0.218 42 G C 1.100 176.201 174.900 0.335 0.000 1.130 42 G CA 1.568 46.842 45.100 0.290 0.000 0.784 42 G HN 0.977 nan 8.290 nan 0.000 0.543 43 M N 0.235 120.063 119.600 0.380 0.000 2.492 43 M HA 0.285 4.741 4.480 -0.040 0.000 0.262 43 M C 1.527 177.997 176.300 0.282 0.000 1.090 43 M CA 0.658 56.216 55.300 0.429 0.000 1.110 43 M CB -0.560 32.278 32.600 0.396 0.000 1.407 43 M HN -0.123 nan 8.290 nan 0.000 0.470 44 N N 2.179 120.978 118.700 0.165 0.000 2.060 44 N HA -0.245 4.471 4.740 -0.040 0.000 0.195 44 N C 1.706 177.198 175.510 -0.030 0.000 1.028 44 N CA 2.165 55.279 53.050 0.107 0.000 0.861 44 N CB -0.655 37.888 38.487 0.093 0.000 1.029 44 N HN 0.880 nan 8.380 nan 0.000 0.428 45 Q N -1.102 118.542 119.800 -0.261 0.000 2.472 45 Q HA 0.025 4.341 4.340 -0.040 0.000 0.208 45 Q C 0.245 175.893 176.000 -0.585 0.000 0.958 45 Q CA 0.867 56.382 55.803 -0.480 0.000 0.932 45 Q CB -0.127 28.207 28.738 -0.672 0.000 1.007 45 Q HN 0.296 nan 8.270 nan 0.000 0.508 46 F N 0.488 120.397 119.950 -0.068 0.000 2.661 46 F HA 0.346 4.897 4.527 0.039 0.000 0.306 46 F C 1.727 177.541 175.800 0.022 0.000 1.094 46 F CA -0.791 57.112 58.000 -0.160 0.000 1.254 46 F CB 0.281 39.132 39.000 -0.248 0.000 1.040 46 F HN -0.011 nan 8.300 nan 0.000 0.562 47 K N 0.955 121.513 120.400 0.263 0.000 2.034 47 K HA -0.237 4.059 4.320 -0.040 0.000 0.214 47 K C 1.103 177.843 176.600 0.233 0.000 1.051 47 K CA 2.372 58.853 56.287 0.324 0.000 0.931 47 K CB -0.138 32.479 32.500 0.194 0.000 0.715 47 K HN 0.093 nan 8.250 nan 0.000 0.446 48 D N 0.047 120.497 120.400 0.084 0.000 2.312 48 D HA -0.079 4.538 4.640 -0.040 0.000 0.211 48 D C 1.826 178.104 176.300 -0.036 0.000 0.964 48 D CA 0.597 54.614 54.000 0.028 0.000 0.877 48 D CB 0.158 40.949 40.800 -0.016 0.000 0.924 48 D HN 0.088 nan 8.370 nan 0.000 0.515 49 V N 0.276 120.108 119.914 -0.137 0.000 2.453 49 V HA -0.173 3.923 4.120 -0.040 0.000 0.247 49 V C 1.967 177.930 176.094 -0.217 0.000 1.048 49 V CA 1.034 63.130 62.300 -0.340 0.000 1.049 49 V CB -0.571 30.763 31.823 -0.815 0.000 0.672 49 V HN 0.057 nan 8.190 nan 0.000 0.457 50 F N 0.032 120.014 119.950 0.053 0.000 2.234 50 F HA -0.045 4.436 4.527 -0.078 0.000 0.299 50 F C 2.048 177.892 175.800 0.073 0.000 1.087 50 F CA 1.206 59.281 58.000 0.125 0.000 1.340 50 F CB -0.579 38.532 39.000 0.185 0.000 1.031 50 F HN 0.053 nan 8.300 nan 0.000 0.500 51 L N -1.018 120.337 121.223 0.221 0.000 2.313 51 L HA 0.105 4.421 4.340 -0.040 0.000 0.214 51 L C 1.953 178.865 176.870 0.069 0.000 1.119 51 L CA 0.913 55.834 54.840 0.135 0.000 0.809 51 L CB -0.848 41.277 42.059 0.111 0.000 0.933 51 L HN 0.393 nan 8.230 nan 0.000 0.449 52 G N -0.294 108.522 108.800 0.028 0.000 2.157 52 G HA2 -0.274 3.662 3.960 -0.040 0.000 0.248 52 G HA3 -0.274 3.662 3.960 -0.040 0.000 0.248 52 G C 0.761 175.645 174.900 -0.026 0.000 0.979 52 G CA 0.316 45.409 45.100 -0.012 0.000 0.650 52 G HN 0.302 nan 8.290 nan 0.000 0.529 53 L N -0.417 120.794 121.223 -0.021 0.000 2.341 53 L HA 0.329 4.645 4.340 -0.040 0.000 0.214 53 L C 0.885 177.723 176.870 -0.054 0.000 1.115 53 L CA 0.894 55.719 54.840 -0.025 0.000 0.820 53 L CB 0.155 42.211 42.059 -0.006 0.000 0.944 53 L HN 0.270 nan 8.230 nan 0.000 0.452 54 D N -0.036 120.312 120.400 -0.087 0.000 2.819 54 D HA 0.344 4.960 4.640 -0.040 0.000 0.232 54 D C -1.018 175.166 176.300 -0.193 0.000 1.160 54 D CA -0.513 53.410 54.000 -0.128 0.000 0.858 54 D CB 1.996 42.716 40.800 -0.133 0.000 1.610 54 D HN -0.215 nan 8.370 nan 0.000 0.481 55 K N 2.226 122.506 120.400 -0.200 0.000 2.375 55 K HA 0.559 4.855 4.320 -0.040 0.000 0.249 55 K C -0.596 175.815 176.600 -0.314 0.000 0.942 55 K CA -0.854 55.280 56.287 -0.256 0.000 0.806 55 K CB 1.283 33.677 32.500 -0.177 0.000 1.227 55 K HN 0.315 nan 8.250 nan 0.000 0.430 56 R N 1.484 121.712 120.500 -0.452 0.000 2.758 56 R HA 0.154 4.471 4.340 -0.040 0.000 0.265 56 R C 0.644 176.664 176.300 -0.466 0.000 1.016 56 R CA -0.737 54.995 56.100 -0.612 0.000 1.040 56 R CB 0.492 30.041 30.300 -1.251 0.000 1.152 56 R HN 0.727 nan 8.270 nan 0.000 0.503 57 N N 0.116 118.575 118.700 -0.403 0.000 2.309 57 N HA -0.128 4.589 4.740 -0.040 0.000 0.182 57 N C -0.342 175.123 175.510 -0.074 0.000 1.018 57 N CA 1.061 54.016 53.050 -0.158 0.000 0.876 57 N CB 0.003 38.475 38.487 -0.024 0.000 0.972 57 N HN 0.462 nan 8.380 nan 0.000 0.434 58 Y N -2.040 118.270 120.300 0.015 0.000 2.387 58 Y HA 0.501 5.020 4.550 -0.052 0.000 0.330 58 Y C 1.129 177.078 175.900 0.083 0.000 1.133 58 Y CA -1.106 57.015 58.100 0.036 0.000 1.152 58 Y CB 0.984 39.477 38.460 0.055 0.000 1.215 58 Y HN -0.033 nan 8.280 nan 0.000 0.466 59 S N 1.144 116.969 115.700 0.208 0.000 2.540 59 S HA 0.298 4.744 4.470 -0.040 0.000 0.218 59 S C 0.048 174.674 174.600 0.044 0.000 0.977 59 S CA -0.509 57.784 58.200 0.156 0.000 0.918 59 S CB -0.322 62.901 63.200 0.039 0.000 0.806 59 S HN 0.809 nan 8.310 nan 0.000 0.496 60 R N -0.036 120.482 120.500 0.029 0.000 2.584 60 R HA 0.868 5.184 4.340 -0.040 0.000 0.276 60 R C -1.243 174.980 176.300 -0.129 0.000 1.046 60 R CA -0.860 55.071 56.100 -0.281 0.000 0.906 60 R CB 1.440 31.408 30.300 -0.554 0.000 1.215 60 R HN 0.122 nan 8.270 nan 0.000 0.449 61 A N 0.918 123.692 122.820 -0.076 0.000 2.566 61 A HA 0.829 5.125 4.320 -0.040 0.000 0.292 61 A C -1.203 176.518 177.584 0.229 0.000 1.112 61 A CA -0.802 51.250 52.037 0.026 0.000 0.707 61 A CB 2.489 21.432 19.000 -0.094 0.000 1.302 61 A HN 0.696 nan 8.150 nan 0.000 0.409 62 T N 0.230 114.906 114.554 0.203 0.000 2.952 62 T HA 0.721 5.047 4.350 -0.040 0.000 0.305 62 T C -0.749 174.139 174.700 0.314 0.000 1.064 62 T CA 0.383 62.599 62.100 0.193 0.000 1.008 62 T CB 1.215 70.087 68.868 0.007 0.000 1.078 62 T HN 1.864 nan 8.240 nan 0.000 0.459 63 T N 0.457 115.258 114.554 0.413 0.000 2.883 63 T HA 0.678 5.004 4.350 -0.040 0.000 0.301 63 T C -0.678 174.140 174.700 0.196 0.000 1.158 63 T CA -0.815 61.483 62.100 0.332 0.000 1.007 63 T CB 1.813 70.931 68.868 0.416 0.000 1.186 63 T HN 0.483 nan 8.240 nan 0.000 0.499 64 S N 1.281 117.035 115.700 0.090 0.000 2.475 64 S HA 0.352 4.798 4.470 -0.040 0.000 0.249 64 S C -0.459 174.099 174.600 -0.071 0.000 1.298 64 S CA -0.568 57.607 58.200 -0.042 0.000 1.125 64 S CB -0.040 63.129 63.200 -0.052 0.000 1.054 64 S HN 0.764 nan 8.310 nan 0.000 0.484 65 Q N 3.959 123.709 119.800 -0.084 0.000 2.288 65 Q HA 0.288 4.604 4.340 -0.040 0.000 0.258 65 Q C 0.199 176.012 176.000 -0.311 0.000 0.957 65 Q CA -0.410 55.316 55.803 -0.128 0.000 0.919 65 Q CB 0.578 29.282 28.738 -0.056 0.000 1.185 65 Q HN 0.736 nan 8.270 nan 0.000 0.408 66 R N 2.256 122.556 120.500 -0.334 0.000 2.389 66 R HA 0.493 4.809 4.340 -0.040 0.000 0.295 66 R C -0.936 175.005 176.300 -0.599 0.000 1.075 66 R CA -0.452 55.288 56.100 -0.600 0.000 1.005 66 R CB 0.222 30.258 30.300 -0.440 0.000 0.987 66 R HN 0.522 nan 8.270 nan 0.000 0.452 67 C N 2.679 121.416 119.300 -0.939 0.000 2.634 67 C HA 0.597 5.033 4.460 -0.040 0.000 0.313 67 C C -0.430 174.236 174.990 -0.539 0.000 1.198 67 C CA -0.769 57.822 59.018 -0.712 0.000 1.605 67 C CB 1.890 29.026 27.740 -1.007 0.000 2.196 67 C HN 0.691 nan 8.230 nan 0.000 0.486 68 V N 2.873 122.700 119.914 -0.147 0.000 2.483 68 V HA 0.500 4.596 4.120 -0.040 0.000 0.297 68 V C -0.165 176.062 176.094 0.220 0.000 1.027 68 V CA -0.417 61.914 62.300 0.052 0.000 0.855 68 V CB 1.504 33.309 31.823 -0.031 0.000 0.995 68 V HN 0.841 nan 8.190 nan 0.000 0.424 69 R N 3.672 124.349 120.500 0.295 0.000 2.664 69 R HA 0.600 4.916 4.340 -0.040 0.000 0.281 69 R C 0.374 176.841 176.300 0.278 0.000 1.383 69 R CA -0.056 56.240 56.100 0.327 0.000 1.563 69 R CB 1.298 31.826 30.300 0.379 0.000 1.131 69 R HN 0.787 nan 8.270 nan 0.000 0.599 70 A N 0.620 123.606 122.820 0.277 0.000 2.571 70 A HA 0.469 4.765 4.320 -0.040 0.000 0.274 70 A C 0.339 178.038 177.584 0.191 0.000 1.196 70 A CA -0.157 52.010 52.037 0.218 0.000 0.957 70 A CB 1.019 20.135 19.000 0.194 0.000 1.150 70 A HN 0.581 nan 8.150 nan 0.000 0.539 71 G N -2.161 106.751 108.800 0.186 0.000 2.632 71 G HA2 0.670 4.606 3.960 -0.040 0.000 0.292 71 G HA3 0.670 4.606 3.960 -0.040 0.000 0.292 71 G C -0.129 174.824 174.900 0.089 0.000 1.465 71 G CA 0.102 45.268 45.100 0.110 0.000 0.824 71 G HN 1.801 nan 8.290 nan 0.000 0.509 72 G N 0.082 108.908 108.800 0.043 0.000 2.498 72 G HA2 0.433 4.369 3.960 -0.040 0.000 0.651 72 G HA3 0.433 4.369 3.960 -0.040 0.000 0.651 72 G C 0.323 175.212 174.900 -0.018 0.000 1.284 72 G CA 0.550 45.658 45.100 0.014 0.000 0.950 72 G HN 1.978 nan 8.290 nan 0.000 0.511 73 K N -1.183 119.168 120.400 -0.082 0.000 2.075 73 K HA -0.230 4.066 4.320 -0.040 0.000 0.144 73 K C 0.589 177.015 176.600 -0.290 0.000 1.038 73 K CA 2.405 58.578 56.287 -0.190 0.000 0.321 73 K CB -1.710 30.738 32.500 -0.087 0.000 0.709 73 K HN 1.352 nan 8.250 nan 0.000 0.762 74 H N 0.871 119.990 119.070 0.081 0.000 2.594 74 H HA 0.475 5.004 4.556 -0.046 0.000 0.304 74 H C -0.191 175.205 175.328 0.114 0.000 1.068 74 H CA -0.464 55.649 56.048 0.108 0.000 1.308 74 H CB 0.872 30.733 29.762 0.164 0.000 1.409 74 H HN 0.295 nan 8.280 nan 0.000 0.460 75 N N 2.173 120.978 118.700 0.175 0.000 2.461 75 N HA 0.128 4.844 4.740 -0.040 0.000 0.284 75 N C -0.883 174.684 175.510 0.094 0.000 1.049 75 N CA -0.527 52.605 53.050 0.138 0.000 0.889 75 N CB 1.355 39.896 38.487 0.091 0.000 1.365 75 N HN 0.575 nan 8.380 nan 0.000 0.499 76 D N 2.922 123.387 120.400 0.108 0.000 2.503 76 D HA 0.025 4.641 4.640 -0.040 0.000 0.218 76 D C 1.511 177.859 176.300 0.080 0.000 1.183 76 D CA -0.155 53.869 54.000 0.040 0.000 0.827 76 D CB 0.793 41.644 40.800 0.085 0.000 1.034 76 D HN 0.390 nan 8.370 nan 0.000 0.510 77 L N 1.389 122.679 121.223 0.113 0.000 2.083 77 L HA -0.102 4.214 4.340 -0.040 0.000 0.209 77 L C 1.609 178.571 176.870 0.153 0.000 1.083 77 L CA 1.900 56.830 54.840 0.149 0.000 0.752 77 L CB -0.084 42.045 42.059 0.117 0.000 0.899 77 L HN -0.158 nan 8.230 nan 0.000 0.433 78 E N -0.605 119.650 120.200 0.092 0.000 2.502 78 E HA -0.019 4.307 4.350 -0.040 0.000 0.194 78 E C 1.338 177.993 176.600 0.091 0.000 1.062 78 E CA 0.181 56.631 56.400 0.084 0.000 0.867 78 E CB -0.306 29.400 29.700 0.009 0.000 0.888 78 E HN 0.593 nan 8.360 nan 0.000 0.510 79 N N 0.194 118.939 118.700 0.074 0.000 2.405 79 N HA -0.010 4.706 4.740 -0.040 0.000 0.175 79 N C 0.325 175.968 175.510 0.222 0.000 1.051 79 N CA 0.101 53.206 53.050 0.091 0.000 0.899 79 N CB 0.643 39.028 38.487 -0.169 0.000 1.000 79 N HN -0.052 nan 8.380 nan 0.000 0.451 80 V N 1.194 121.236 119.914 0.214 0.000 2.475 80 V HA 0.191 4.288 4.120 -0.040 0.000 0.292 80 V C 1.485 177.596 176.094 0.028 0.000 1.003 80 V CA 1.076 63.493 62.300 0.195 0.000 1.120 80 V CB 0.077 32.061 31.823 0.268 0.000 0.937 80 V HN 0.618 nan 8.190 nan 0.000 0.476 81 G N 4.103 112.814 108.800 -0.148 0.000 2.194 81 G HA2 -0.319 3.617 3.960 -0.040 0.000 0.236 81 G HA3 -0.319 3.617 3.960 -0.040 0.000 0.236 81 G C 0.362 174.989 174.900 -0.455 0.000 0.987 81 G CA 0.574 45.417 45.100 -0.429 0.000 0.635 81 G HN 0.700 nan 8.290 nan 0.000 0.520 82 Y N 1.120 121.380 120.300 -0.066 0.000 2.558 82 Y HA 0.337 4.863 4.550 -0.041 0.000 0.273 82 Y C 2.070 177.968 175.900 -0.003 0.000 1.100 82 Y CA 1.175 59.254 58.100 -0.036 0.000 1.276 82 Y CB 0.475 38.925 38.460 -0.017 0.000 1.196 82 Y HN 0.464 nan 8.280 nan 0.000 0.527 83 T N -2.775 111.889 114.554 0.184 0.000 2.948 83 T HA 0.673 4.999 4.350 -0.040 0.000 0.285 83 T C 0.915 175.665 174.700 0.083 0.000 1.019 83 T CA -0.331 61.859 62.100 0.151 0.000 1.013 83 T CB 1.937 70.968 68.868 0.273 0.000 1.117 83 T HN 0.044 nan 8.240 nan 0.000 0.533 84 A N 0.242 123.071 122.820 0.014 0.000 2.275 84 A HA 0.248 4.544 4.320 -0.040 0.000 0.212 84 A C 1.886 179.370 177.584 -0.167 0.000 1.201 84 A CA 0.040 52.060 52.037 -0.029 0.000 0.843 84 A CB -0.436 18.516 19.000 -0.079 0.000 0.873 84 A HN 0.889 nan 8.150 nan 0.000 0.492 85 R N -1.562 118.783 120.500 -0.259 0.000 2.531 85 R HA 0.251 4.567 4.340 -0.040 0.000 0.316 85 R C -0.766 175.118 176.300 -0.693 0.000 0.955 85 R CA -0.268 55.546 56.100 -0.478 0.000 1.120 85 R CB -0.140 29.886 30.300 -0.457 0.000 1.361 85 R HN 0.462 nan 8.270 nan 0.000 0.534 86 H N 1.081 119.940 119.070 -0.352 0.000 2.459 86 H HA 0.451 4.982 4.556 -0.041 0.000 0.332 86 H C -0.619 174.495 175.328 -0.357 0.000 1.094 86 H CA -0.584 55.278 56.048 -0.311 0.000 1.224 86 H CB 1.035 30.747 29.762 -0.084 0.000 1.449 86 H HN 0.096 nan 8.280 nan 0.000 0.484 87 H N 0.147 119.288 119.070 0.117 0.000 2.855 87 H HA 0.150 4.681 4.556 -0.041 0.000 0.363 87 H C 0.764 176.264 175.328 0.288 0.000 1.185 87 H CA -0.377 55.801 56.048 0.217 0.000 1.174 87 H CB 1.725 31.622 29.762 0.225 0.000 1.857 87 H HN 0.756 nan 8.280 nan 0.000 0.565 88 T N -1.632 113.214 114.554 0.486 0.000 2.781 88 T HA 0.012 4.339 4.350 -0.040 0.000 0.252 88 T C 0.766 175.726 174.700 0.434 0.000 1.039 88 T CA 0.305 62.638 62.100 0.389 0.000 1.147 88 T CB -0.092 68.946 68.868 0.283 0.000 0.865 88 T HN 0.276 nan 8.240 nan 0.000 0.423 89 F N 3.441 123.557 119.950 0.276 0.000 2.410 89 F HA 0.560 5.064 4.527 -0.038 0.000 0.349 89 F C -0.995 174.948 175.800 0.238 0.000 1.117 89 F CA -2.129 55.959 58.000 0.146 0.000 1.104 89 F CB 0.819 39.842 39.000 0.038 0.000 1.122 89 F HN 0.334 nan 8.300 nan 0.000 0.483 90 F N 2.461 122.042 119.950 -0.615 0.000 2.668 90 F HA 0.547 5.055 4.527 -0.032 0.000 0.309 90 F C -1.764 173.658 175.800 -0.629 0.000 1.117 90 F CA -1.196 56.546 58.000 -0.430 0.000 0.951 90 F CB 1.155 40.125 39.000 -0.051 0.000 1.323 90 F HN 0.355 nan 8.300 nan 0.000 0.451 91 E N 2.944 122.920 120.200 -0.372 0.000 2.174 91 E HA 0.326 4.652 4.350 -0.040 0.000 0.282 91 E C -1.087 175.378 176.600 -0.226 0.000 0.992 91 E CA -0.767 55.381 56.400 -0.419 0.000 0.803 91 E CB 2.003 31.538 29.700 -0.276 0.000 1.090 91 E HN 0.697 nan 8.360 nan 0.000 0.396 92 M N 5.093 124.501 119.600 -0.320 0.000 2.063 92 M HA 0.251 4.707 4.480 -0.040 0.000 0.348 92 M C -1.259 174.877 176.300 -0.272 0.000 1.180 92 M CA -0.554 54.641 55.300 -0.174 0.000 1.059 92 M CB 0.287 32.823 32.600 -0.105 0.000 1.544 92 M HN 0.413 nan 8.290 nan 0.000 0.447 93 L N 5.151 126.082 121.223 -0.486 0.000 2.361 93 L HA 0.546 4.862 4.340 -0.040 0.000 0.278 93 L C 0.577 177.017 176.870 -0.716 0.000 1.113 93 L CA -0.403 53.891 54.840 -0.910 0.000 0.849 93 L CB 0.337 41.345 42.059 -1.752 0.000 1.155 93 L HN 0.804 nan 8.230 nan 0.000 0.452 94 G N 2.914 111.549 108.800 -0.274 0.000 2.620 94 G HA2 0.465 4.402 3.960 -0.040 0.000 0.301 94 G HA3 0.465 4.402 3.960 -0.040 0.000 0.301 94 G C -1.396 173.307 174.900 -0.329 0.000 1.347 94 G CA -0.682 44.273 45.100 -0.242 0.000 0.971 94 G HN 0.616 nan 8.290 nan 0.000 0.488 95 N N 0.000 118.283 118.700 -0.696 0.000 2.314 95 N HA 0.666 5.382 4.740 -0.040 0.000 0.304 95 N C -1.706 173.281 175.510 -0.872 0.000 1.073 95 N CA -0.579 51.922 53.050 -0.915 0.000 0.822 95 N CB 2.373 39.874 38.487 -1.643 0.000 1.280 95 N HN 0.219 nan 8.380 nan 0.000 0.489 96 F N -0.254 119.580 119.950 -0.194 0.000 2.540 96 F HA 0.407 4.935 4.527 0.001 0.000 0.317 96 F C 0.413 175.786 175.800 -0.712 0.000 1.104 96 F CA -0.912 56.853 58.000 -0.393 0.000 0.913 96 F CB 2.303 40.926 39.000 -0.627 0.000 1.170 96 F HN 0.452 nan 8.300 nan 0.000 0.450 97 S N 3.234 118.598 115.700 -0.561 0.000 2.530 97 S HA 0.620 5.066 4.470 -0.040 0.000 0.322 97 S C -1.118 173.123 174.600 -0.599 0.000 1.085 97 S CA -0.463 57.262 58.200 -0.791 0.000 1.096 97 S CB 0.016 62.565 63.200 -1.085 0.000 0.988 97 S HN 0.464 nan 8.310 nan 0.000 0.466 98 F N 3.589 123.411 119.950 -0.213 0.000 2.329 98 F HA 0.448 4.954 4.527 -0.036 0.000 0.362 98 F C 1.535 177.240 175.800 -0.159 0.000 1.113 98 F CA -0.430 57.435 58.000 -0.225 0.000 1.212 98 F CB 0.687 39.508 39.000 -0.298 0.000 1.509 98 F HN 0.898 nan 8.300 nan 0.000 0.546 99 G N 1.231 110.033 108.800 0.004 0.000 2.249 99 G HA2 -0.289 3.647 3.960 -0.040 0.000 0.273 99 G HA3 -0.289 3.647 3.960 -0.040 0.000 0.273 99 G C -0.018 174.842 174.900 -0.067 0.000 1.036 99 G CA 0.568 45.641 45.100 -0.045 0.000 0.824 99 G HN 0.573 nan 8.290 nan 0.000 0.504 100 D N -0.686 119.643 120.400 -0.118 0.000 3.318 100 D HA 0.327 4.943 4.640 -0.040 0.000 0.210 100 D C 1.149 177.430 176.300 -0.032 0.000 1.157 100 D CA -0.124 53.824 54.000 -0.087 0.000 1.234 100 D CB 0.066 40.785 40.800 -0.135 0.000 1.003 100 D HN 0.349 nan 8.370 nan 0.000 0.316 101 Y N 0.285 120.642 120.300 0.095 0.000 2.597 101 Y HA 0.337 4.864 4.550 -0.037 0.000 0.336 101 Y C -0.004 176.046 175.900 0.250 0.000 1.216 101 Y CA -0.783 57.403 58.100 0.143 0.000 1.463 101 Y CB 0.120 38.688 38.460 0.180 0.000 1.303 101 Y HN 0.089 nan 8.280 nan 0.000 0.576 102 F N 1.984 122.021 119.950 0.144 0.000 2.982 102 F HA 0.428 4.928 4.527 -0.044 0.000 0.227 102 F C 1.469 177.305 175.800 0.060 0.000 1.432 102 F CA -1.461 56.574 58.000 0.060 0.000 0.946 102 F CB 0.360 39.333 39.000 -0.045 0.000 1.994 102 F HN 0.506 nan 8.300 nan 0.000 0.462 103 K N 0.181 120.228 120.400 -0.589 0.000 2.026 103 K HA -0.148 4.148 4.320 -0.040 0.000 0.208 103 K C 1.735 178.115 176.600 -0.366 0.000 1.048 103 K CA 1.828 57.617 56.287 -0.829 0.000 0.929 103 K CB -0.569 31.154 32.500 -1.295 0.000 0.713 103 K HN 0.305 nan 8.250 nan 0.000 0.439 104 L N 1.864 122.921 121.223 -0.277 0.000 2.017 104 L HA -0.168 4.148 4.340 -0.040 0.000 0.208 104 L C 1.623 178.332 176.870 -0.269 0.000 1.073 104 L CA 1.947 56.628 54.840 -0.266 0.000 0.745 104 L CB -0.408 41.527 42.059 -0.206 0.000 0.894 104 L HN 0.111 nan 8.230 nan 0.000 0.432 105 D N -0.318 119.955 120.400 -0.212 0.000 2.144 105 D HA -0.104 4.512 4.640 -0.040 0.000 0.200 105 D C 2.156 178.198 176.300 -0.431 0.000 0.978 105 D CA 1.333 55.076 54.000 -0.429 0.000 0.833 105 D CB 0.032 40.571 40.800 -0.435 0.000 0.961 105 D HN 0.505 nan 8.370 nan 0.000 0.470 106 A N 0.851 123.682 122.820 0.018 0.000 1.902 106 A HA -0.141 4.155 4.320 -0.040 0.000 0.217 106 A C 2.348 179.926 177.584 -0.009 0.000 1.181 106 A CA 0.880 53.042 52.037 0.210 0.000 0.623 106 A CB -0.630 18.595 19.000 0.375 0.000 0.818 106 A HN 0.192 nan 8.150 nan 0.000 0.443 107 I N -0.523 119.951 120.570 -0.161 0.000 2.353 107 I HA -0.199 3.947 4.170 -0.040 0.000 0.248 107 I C 2.276 178.206 176.117 -0.312 0.000 1.119 107 I CA 0.825 61.902 61.300 -0.372 0.000 1.417 107 I CB -0.220 37.328 38.000 -0.753 0.000 1.078 107 I HN 0.291 nan 8.210 nan 0.000 0.421 108 L N -0.420 120.621 121.223 -0.304 0.000 2.056 108 L HA -0.176 4.140 4.340 -0.040 0.000 0.207 108 L C 2.487 179.312 176.870 -0.075 0.000 1.078 108 L CA 1.450 56.159 54.840 -0.218 0.000 0.749 108 L CB -0.574 41.283 42.059 -0.335 0.000 0.901 108 L HN 0.144 nan 8.230 nan 0.000 0.433 109 F N 0.108 120.024 119.950 -0.057 0.000 2.095 109 F HA -0.296 4.207 4.527 -0.039 0.000 0.298 109 F C 2.688 178.457 175.800 -0.053 0.000 1.104 109 F CA 0.888 58.896 58.000 0.014 0.000 1.232 109 F CB -0.351 38.708 39.000 0.098 0.000 0.987 109 F HN 0.063 nan 8.300 nan 0.000 0.475 110 A N -0.122 122.722 122.820 0.042 0.000 1.902 110 A HA -0.252 4.044 4.320 -0.040 0.000 0.217 110 A C 2.104 179.720 177.584 0.053 0.000 1.181 110 A CA 1.286 53.162 52.037 -0.268 0.000 0.623 110 A CB -1.399 17.137 19.000 -0.773 0.000 0.818 110 A HN 0.721 nan 8.150 nan 0.000 0.443 111 W N -0.014 121.262 121.300 -0.040 0.000 2.388 111 W HA -0.130 4.505 4.660 -0.042 0.000 0.294 111 W C 1.746 178.279 176.519 0.022 0.000 1.212 111 W CA 1.520 58.901 57.345 0.060 0.000 1.271 111 W CB -0.130 29.372 29.460 0.070 0.000 1.126 111 W HN 0.363 nan 8.180 nan 0.000 0.535 112 L N 1.071 122.339 121.223 0.075 0.000 2.017 112 L HA -0.212 4.104 4.340 -0.040 0.000 0.208 112 L C 2.514 179.237 176.870 -0.245 0.000 1.073 112 L CA 1.766 56.607 54.840 0.001 0.000 0.745 112 L CB -1.474 40.684 42.059 0.165 0.000 0.894 112 L HN 0.000 nan 8.230 nan 0.000 0.432 113 L N -0.925 119.904 121.223 -0.657 0.000 2.042 113 L HA -0.204 4.112 4.340 -0.040 0.000 0.210 113 L C 2.250 178.792 176.870 -0.548 0.000 1.076 113 L CA 1.871 56.009 54.840 -1.171 0.000 0.749 113 L CB -0.589 40.504 42.059 -1.610 0.000 0.893 113 L HN 0.293 nan 8.230 nan 0.000 0.432 114 L N -1.266 119.825 121.223 -0.221 0.000 2.072 114 L HA -0.113 4.203 4.340 -0.040 0.000 0.205 114 L C 2.195 178.985 176.870 -0.134 0.000 1.079 114 L CA 1.703 56.521 54.840 -0.037 0.000 0.752 114 L CB -0.772 41.291 42.059 0.006 0.000 0.906 114 L HN 0.528 nan 8.230 nan 0.000 0.436 115 T N -5.527 108.824 114.554 -0.338 0.000 2.971 115 T HA 0.061 4.387 4.350 -0.040 0.000 0.252 115 T C 0.962 175.576 174.700 -0.144 0.000 1.022 115 T CA -0.056 61.831 62.100 -0.355 0.000 0.980 115 T CB 0.171 68.558 68.868 -0.801 0.000 1.044 115 T HN 0.073 nan 8.240 nan 0.000 0.501 116 S N 1.034 116.699 115.700 -0.059 0.000 2.549 116 S HA 0.132 4.578 4.470 -0.040 0.000 0.283 116 S C 1.113 175.756 174.600 0.072 0.000 1.320 116 S CA -0.336 57.902 58.200 0.063 0.000 1.058 116 S CB 0.856 64.179 63.200 0.205 0.000 0.882 116 S HN 0.474 nan 8.310 nan 0.000 0.498 117 E N 3.119 123.342 120.200 0.039 0.000 2.153 117 E HA -0.155 4.171 4.350 -0.040 0.000 0.194 117 E C 1.737 178.310 176.600 -0.045 0.000 0.988 117 E CA 1.351 57.756 56.400 0.008 0.000 0.811 117 E CB 0.019 29.721 29.700 0.004 0.000 0.746 117 E HN 0.674 nan 8.360 nan 0.000 0.466 118 K N -0.649 119.694 120.400 -0.094 0.000 2.148 118 K HA -0.103 4.193 4.320 -0.040 0.000 0.204 118 K C 0.736 176.988 176.600 -0.580 0.000 1.050 118 K CA 1.004 57.084 56.287 -0.345 0.000 0.942 118 K CB 0.052 32.312 32.500 -0.400 0.000 0.724 118 K HN 0.123 nan 8.250 nan 0.000 0.446 119 W N -0.937 120.338 121.300 -0.042 0.000 2.754 119 W HA 0.231 4.869 4.660 -0.037 0.000 0.644 119 W C 1.398 177.935 176.519 0.031 0.000 2.068 119 W CA -0.890 56.385 57.345 -0.115 0.000 0.953 119 W CB -0.764 28.485 29.460 -0.351 0.000 3.251 119 W HN -0.285 nan 8.180 nan 0.000 0.680 120 F N 0.700 120.755 119.950 0.175 0.000 2.234 120 F HA 0.068 4.570 4.527 -0.042 0.000 0.299 120 F C 1.990 177.787 175.800 -0.004 0.000 1.087 120 F CA 1.078 59.100 58.000 0.036 0.000 1.340 120 F CB -1.710 37.277 39.000 -0.023 0.000 1.031 120 F HN 0.270 nan 8.300 nan 0.000 0.500 121 A N 0.281 123.196 122.820 0.159 0.000 2.869 121 A HA -0.240 4.056 4.320 -0.040 0.000 0.280 121 A C 0.254 177.868 177.584 0.050 0.000 1.458 121 A CA 0.209 52.288 52.037 0.071 0.000 0.776 121 A CB -2.534 16.508 19.000 0.069 0.000 1.028 121 A HN 0.278 nan 8.150 nan 0.000 0.547 122 L N 0.698 121.939 121.223 0.031 0.000 2.397 122 L HA 0.382 4.698 4.340 -0.040 0.000 0.271 122 L C -1.466 175.413 176.870 0.015 0.000 1.148 122 L CA -1.900 52.963 54.840 0.038 0.000 0.825 122 L CB 0.462 42.548 42.059 0.045 0.000 1.117 122 L HN 0.259 nan 8.230 nan 0.000 0.456 123 P HA 0.054 nan 4.420 nan 0.000 0.267 123 P C -0.298 177.035 177.300 0.056 0.000 1.209 123 P CA -0.117 63.019 63.100 0.060 0.000 0.763 123 P CB 0.708 32.456 31.700 0.080 0.000 0.816 124 K N 2.193 122.629 120.400 0.060 0.000 2.152 124 K HA -0.190 4.106 4.320 -0.040 0.000 0.206 124 K C 1.573 178.268 176.600 0.158 0.000 1.048 124 K CA 1.590 57.975 56.287 0.164 0.000 0.933 124 K CB -0.094 32.596 32.500 0.317 0.000 0.721 124 K HN 0.412 nan 8.250 nan 0.000 0.447 125 E N 0.513 120.761 120.200 0.080 0.000 2.209 125 E HA -0.141 4.185 4.350 -0.040 0.000 0.196 125 E C 1.234 177.841 176.600 0.011 0.000 0.993 125 E CA 1.108 57.522 56.400 0.023 0.000 0.819 125 E CB 0.041 29.754 29.700 0.021 0.000 0.745 125 E HN 0.212 nan 8.360 nan 0.000 0.477 126 R N -0.148 120.374 120.500 0.037 0.000 2.334 126 R HA 0.240 4.556 4.340 -0.040 0.000 0.220 126 R C -0.199 176.178 176.300 0.128 0.000 0.917 126 R CA -0.054 56.043 56.100 -0.004 0.000 1.073 126 R CB 0.228 30.374 30.300 -0.256 0.000 1.056 126 R HN 0.076 nan 8.270 nan 0.000 0.506 127 L N 0.888 122.227 121.223 0.193 0.000 2.296 127 L HA 0.384 4.700 4.340 -0.040 0.000 0.286 127 L C -0.941 176.057 176.870 0.214 0.000 1.023 127 L CA -0.756 54.279 54.840 0.325 0.000 0.812 127 L CB 0.904 43.184 42.059 0.367 0.000 1.223 127 L HN -0.056 nan 8.230 nan 0.000 0.421 128 W N 3.310 124.692 121.300 0.137 0.000 2.627 128 W HA 0.662 5.297 4.660 -0.041 0.000 0.339 128 W C -0.481 176.030 176.519 -0.012 0.000 1.058 128 W CA -0.821 56.541 57.345 0.028 0.000 1.223 128 W CB 1.778 31.253 29.460 0.026 0.000 1.389 128 W HN 0.156 nan 8.180 nan 0.000 0.541 129 V N -0.249 119.638 119.914 -0.045 0.000 2.735 129 V HA 0.905 5.001 4.120 -0.040 0.000 0.310 129 V C -0.265 175.758 176.094 -0.119 0.000 1.061 129 V CA -0.962 61.180 62.300 -0.263 0.000 0.913 129 V CB 1.083 32.194 31.823 -1.187 0.000 1.005 129 V HN 0.582 nan 8.190 nan 0.000 0.428 130 T N 1.315 115.900 114.554 0.052 0.000 2.855 130 T HA 0.864 5.190 4.350 -0.040 0.000 0.281 130 T C -0.237 174.572 174.700 0.182 0.000 1.007 130 T CA -0.298 61.871 62.100 0.115 0.000 1.009 130 T CB 1.506 70.496 68.868 0.203 0.000 0.983 130 T HN 1.922 nan 8.240 nan 0.000 0.455 131 V N 0.222 120.275 119.914 0.232 0.000 3.074 131 V HA 0.673 4.769 4.120 -0.040 0.000 0.314 131 V C -0.896 175.423 176.094 0.376 0.000 1.117 131 V CA -1.547 60.959 62.300 0.343 0.000 1.014 131 V CB 1.433 33.493 31.823 0.395 0.000 1.057 131 V HN 0.887 nan 8.190 nan 0.000 0.438 132 Y N 1.177 121.642 120.300 0.276 0.000 2.425 132 Y HA 0.232 4.761 4.550 -0.035 0.000 0.331 132 Y C 1.676 177.706 175.900 0.218 0.000 1.157 132 Y CA 0.503 58.760 58.100 0.262 0.000 1.372 132 Y CB 1.146 39.803 38.460 0.329 0.000 1.253 132 Y HN 1.041 nan 8.280 nan 0.000 0.536 133 E N 1.794 121.863 120.200 -0.217 0.000 2.114 133 E HA -0.260 4.067 4.350 -0.040 0.000 0.199 133 E C 1.680 178.201 176.600 -0.131 0.000 1.008 133 E CA 2.113 58.408 56.400 -0.175 0.000 0.810 133 E CB 0.075 29.626 29.700 -0.249 0.000 0.739 133 E HN 0.750 nan 8.360 nan 0.000 0.456 134 S N -0.325 115.252 115.700 -0.205 0.000 2.558 134 S HA -0.046 4.400 4.470 -0.040 0.000 0.217 134 S C 0.737 175.421 174.600 0.140 0.000 0.975 134 S CA 0.150 58.339 58.200 -0.018 0.000 0.912 134 S CB 0.284 63.489 63.200 0.009 0.000 0.776 134 S HN 0.110 nan 8.310 nan 0.000 0.526 135 D N 2.579 123.122 120.400 0.238 0.000 2.551 135 D HA 0.169 4.785 4.640 -0.040 0.000 0.223 135 D C 0.086 176.515 176.300 0.214 0.000 1.144 135 D CA -0.102 54.069 54.000 0.285 0.000 1.025 135 D CB 0.048 41.093 40.800 0.408 0.000 1.085 135 D HN 0.119 nan 8.370 nan 0.000 0.506 136 D N 1.796 122.280 120.400 0.140 0.000 2.178 136 D HA -0.131 4.486 4.640 -0.040 0.000 0.202 136 D C 1.537 177.916 176.300 0.131 0.000 0.974 136 D CA 0.770 54.837 54.000 0.111 0.000 0.841 136 D CB 0.346 41.174 40.800 0.047 0.000 0.953 136 D HN 0.587 nan 8.370 nan 0.000 0.478 137 E N 0.845 121.095 120.200 0.083 0.000 2.058 137 E HA -0.153 4.174 4.350 -0.040 0.000 0.194 137 E C 2.122 178.720 176.600 -0.004 0.000 0.997 137 E CA 1.135 57.544 56.400 0.014 0.000 0.801 137 E CB -0.059 29.613 29.700 -0.046 0.000 0.746 137 E HN 0.183 nan 8.360 nan 0.000 0.450 138 A N 0.578 123.420 122.820 0.038 0.000 1.933 138 A HA -0.208 4.088 4.320 -0.040 0.000 0.218 138 A C 1.998 179.714 177.584 0.220 0.000 1.175 138 A CA 1.258 53.344 52.037 0.082 0.000 0.628 138 A CB -0.729 18.444 19.000 0.290 0.000 0.814 138 A HN 0.394 nan 8.150 nan 0.000 0.444 139 Y N 0.778 121.175 120.300 0.162 0.000 2.145 139 Y HA -0.194 4.332 4.550 -0.040 0.000 0.286 139 Y C 2.407 178.373 175.900 0.109 0.000 1.145 139 Y CA 2.119 60.324 58.100 0.174 0.000 1.148 139 Y CB 0.044 38.571 38.460 0.112 0.000 0.981 139 Y HN 0.340 nan 8.280 nan 0.000 0.507 140 E N 0.223 120.583 120.200 0.267 0.000 2.150 140 E HA -0.180 4.146 4.350 -0.040 0.000 0.193 140 E C 2.281 178.875 176.600 -0.011 0.000 0.985 140 E CA 1.365 57.847 56.400 0.137 0.000 0.814 140 E CB -0.256 29.501 29.700 0.094 0.000 0.752 140 E HN 0.619 nan 8.360 nan 0.000 0.466 141 I N -0.504 120.015 120.570 -0.085 0.000 2.202 141 I HA -0.225 3.922 4.170 -0.040 0.000 0.242 141 I C 2.213 178.155 176.117 -0.291 0.000 1.091 141 I CA 1.173 62.331 61.300 -0.236 0.000 1.368 141 I CB -0.293 37.485 38.000 -0.369 0.000 1.058 141 I HN 0.132 nan 8.210 nan 0.000 0.410 142 W N 1.104 122.275 121.300 -0.215 0.000 2.381 142 W HA -0.179 4.455 4.660 -0.042 0.000 0.301 142 W C 2.658 178.974 176.519 -0.338 0.000 1.205 142 W CA 1.074 58.230 57.345 -0.316 0.000 1.285 142 W CB -0.090 29.175 29.460 -0.325 0.000 1.133 142 W HN 0.149 nan 8.180 nan 0.000 0.521 143 E N 0.632 120.787 120.200 -0.075 0.000 2.028 143 E HA -0.178 4.149 4.350 -0.040 0.000 0.190 143 E C 1.831 178.387 176.600 -0.075 0.000 0.984 143 E CA 1.184 57.517 56.400 -0.111 0.000 0.800 143 E CB -0.011 29.636 29.700 -0.089 0.000 0.758 143 E HN 0.215 nan 8.360 nan 0.000 0.448 144 K N -0.400 119.963 120.400 -0.061 0.000 2.244 144 K HA 0.030 4.326 4.320 -0.040 0.000 0.200 144 K C 2.137 178.685 176.600 -0.086 0.000 1.052 144 K CA 0.393 56.647 56.287 -0.056 0.000 0.980 144 K CB 0.255 32.736 32.500 -0.031 0.000 0.838 144 K HN 0.016 nan 8.250 nan 0.000 0.481 145 E N 0.710 120.834 120.200 -0.125 0.000 2.033 145 E HA -0.075 4.251 4.350 -0.040 0.000 0.189 145 E C 2.181 178.674 176.600 -0.179 0.000 0.979 145 E CA 1.032 57.340 56.400 -0.153 0.000 0.802 145 E CB 0.024 29.604 29.700 -0.200 0.000 0.763 145 E HN 0.003 nan 8.360 nan 0.000 0.449 146 V N -0.263 119.500 119.914 -0.251 0.000 2.446 146 V HA 0.053 4.150 4.120 -0.040 0.000 0.244 146 V C 1.519 177.467 176.094 -0.245 0.000 1.039 146 V CA 1.293 63.386 62.300 -0.345 0.000 1.045 146 V CB -0.379 31.106 31.823 -0.563 0.000 0.681 146 V HN 0.509 nan 8.190 nan 0.000 0.459 147 G N 0.619 109.311 108.800 -0.181 0.000 2.167 147 G HA2 -0.161 3.775 3.960 -0.040 0.000 0.194 147 G HA3 -0.161 3.775 3.960 -0.040 0.000 0.194 147 G C -0.119 174.702 174.900 -0.132 0.000 1.027 147 G CA -0.341 44.689 45.100 -0.117 0.000 0.717 147 G HN 0.281 nan 8.290 nan 0.000 0.501 148 I N 1.086 121.545 120.570 -0.185 0.000 2.471 148 I HA 0.206 4.352 4.170 -0.040 0.000 0.286 148 I C -1.592 174.415 176.117 -0.184 0.000 1.079 148 I CA -2.364 58.809 61.300 -0.212 0.000 1.398 148 I CB 0.147 37.974 38.000 -0.288 0.000 1.403 148 I HN -0.084 nan 8.210 nan 0.000 0.530 149 P HA 0.106 nan 4.420 nan 0.000 0.262 149 P C 0.743 177.933 177.300 -0.183 0.000 1.182 149 P CA -0.037 62.970 63.100 -0.155 0.000 0.761 149 P CB 0.415 32.016 31.700 -0.165 0.000 0.795 150 R N 2.253 122.683 120.500 -0.116 0.000 2.200 150 R HA -0.210 4.106 4.340 -0.040 0.000 0.234 150 R C 1.928 178.181 176.300 -0.078 0.000 1.127 150 R CA 1.222 57.277 56.100 -0.075 0.000 0.989 150 R CB -0.221 30.102 30.300 0.038 0.000 0.869 150 R HN 0.632 nan 8.270 nan 0.000 0.459 151 E N 1.246 121.374 120.200 -0.121 0.000 2.118 151 E HA -0.195 4.131 4.350 -0.040 0.000 0.195 151 E C 1.074 177.541 176.600 -0.221 0.000 0.992 151 E CA 1.089 57.412 56.400 -0.128 0.000 0.804 151 E CB 0.186 29.795 29.700 -0.150 0.000 0.741 151 E HN 0.297 nan 8.360 nan 0.000 0.458 152 R N 0.172 120.420 120.500 -0.421 0.000 2.466 152 R HA 0.294 4.610 4.340 -0.040 0.000 0.279 152 R C -0.083 176.050 176.300 -0.278 0.000 0.976 152 R CA -0.101 55.633 56.100 -0.611 0.000 1.081 152 R CB 0.494 30.112 30.300 -1.137 0.000 1.215 152 R HN 0.154 nan 8.270 nan 0.000 0.546 153 I N 1.981 122.426 120.570 -0.208 0.000 2.328 153 I HA 0.330 4.476 4.170 -0.040 0.000 0.287 153 I C -0.219 175.893 176.117 -0.008 0.000 1.012 153 I CA -0.537 60.639 61.300 -0.207 0.000 1.195 153 I CB 1.341 39.084 38.000 -0.430 0.000 1.350 153 I HN -0.115 nan 8.210 nan 0.000 0.464 154 I N 6.299 126.884 120.570 0.025 0.000 2.362 154 I HA 0.396 4.542 4.170 -0.040 0.000 0.289 154 I C 0.197 176.383 176.117 0.116 0.000 0.994 154 I CA -0.662 60.681 61.300 0.071 0.000 1.158 154 I CB 1.243 39.249 38.000 0.011 0.000 1.315 154 I HN 0.471 nan 8.210 nan 0.000 0.451 155 R N 6.614 127.198 120.500 0.139 0.000 2.340 155 R HA 0.601 4.918 4.340 -0.040 0.000 0.300 155 R C -0.799 175.547 176.300 0.076 0.000 1.069 155 R CA -0.281 55.896 56.100 0.129 0.000 0.984 155 R CB 1.093 31.442 30.300 0.082 0.000 1.003 155 R HN 0.547 nan 8.270 nan 0.000 0.459 156 I N 2.106 122.739 120.570 0.105 0.000 2.439 156 I HA 0.275 4.421 4.170 -0.040 0.000 0.285 156 I C 0.689 176.855 176.117 0.083 0.000 1.021 156 I CA -0.473 60.888 61.300 0.101 0.000 1.091 156 I CB 2.070 40.162 38.000 0.153 0.000 1.242 156 I HN 0.723 nan 8.210 nan 0.000 0.439 157 G N 3.911 112.710 108.800 -0.001 0.000 2.630 157 G HA2 0.157 4.093 3.960 -0.040 0.000 0.223 157 G HA3 0.157 4.093 3.960 -0.040 0.000 0.223 157 G C -0.299 174.652 174.900 0.086 0.000 1.434 157 G CA -0.316 44.730 45.100 -0.091 0.000 1.057 157 G HN 0.525 nan 8.290 nan 0.000 0.570 158 D N 1.283 121.710 120.400 0.045 0.000 2.545 158 D HA 0.038 4.654 4.640 -0.040 0.000 0.227 158 D C 1.025 177.360 176.300 0.058 0.000 1.150 158 D CA -0.111 53.942 54.000 0.088 0.000 1.046 158 D CB 0.154 40.960 40.800 0.011 0.000 1.098 158 D HN 0.430 nan 8.370 nan 0.000 0.502 159 N N 0.424 119.176 118.700 0.087 0.000 2.461 159 N HA -0.100 4.616 4.740 -0.040 0.000 0.188 159 N C 0.782 176.327 175.510 0.058 0.000 1.134 159 N CA 0.109 53.196 53.050 0.062 0.000 0.878 159 N CB 0.283 38.812 38.487 0.070 0.000 0.972 159 N HN 0.192 nan 8.380 nan 0.000 0.456 160 K N -0.345 120.095 120.400 0.067 0.000 2.393 160 K HA 0.159 4.455 4.320 -0.040 0.000 0.193 160 K C 0.518 177.137 176.600 0.031 0.000 1.026 160 K CA 0.469 56.788 56.287 0.054 0.000 1.064 160 K CB 0.301 32.841 32.500 0.066 0.000 0.833 160 K HN 0.331 nan 8.250 nan 0.000 0.521 161 G N 0.799 109.611 108.800 0.021 0.000 2.157 161 G HA2 -0.219 3.717 3.960 -0.040 0.000 0.239 161 G HA3 -0.219 3.717 3.960 -0.040 0.000 0.239 161 G C -0.070 174.827 174.900 -0.006 0.000 0.982 161 G CA 0.016 45.120 45.100 0.005 0.000 0.650 161 G HN 0.476 nan 8.290 nan 0.000 0.527 162 A N -0.289 122.527 122.820 -0.008 0.000 2.556 162 A HA 0.939 5.236 4.320 -0.040 0.000 0.294 162 A C -2.858 174.694 177.584 -0.053 0.000 1.091 162 A CA -1.257 50.765 52.037 -0.025 0.000 0.704 162 A CB 1.940 20.933 19.000 -0.012 0.000 1.300 162 A HN 0.188 nan 8.150 nan 0.000 0.406 163 P HA 0.246 nan 4.420 nan 0.000 0.268 163 P C -0.709 176.461 177.300 -0.217 0.000 1.204 163 P CA 0.969 63.922 63.100 -0.245 0.000 0.768 163 P CB -0.043 31.466 31.700 -0.318 0.000 0.842 164 Y N -0.858 119.318 120.300 -0.207 0.000 4.798 164 Y HA -0.245 4.283 4.550 -0.036 0.000 0.237 164 Y C 0.739 176.495 175.900 -0.241 0.000 1.017 164 Y CA 0.904 58.690 58.100 -0.523 0.000 2.010 164 Y CB -2.556 35.382 38.460 -0.870 0.000 1.582 164 Y HN 0.554 nan 8.280 nan 0.000 0.621 165 A N 0.569 123.413 122.820 0.039 0.000 2.253 165 A HA 0.771 5.067 4.320 -0.040 0.000 0.316 165 A C 0.264 177.935 177.584 0.146 0.000 1.327 165 A CA 0.414 52.506 52.037 0.092 0.000 0.917 165 A CB 1.280 20.310 19.000 0.049 0.000 1.162 165 A HN 0.484 nan 8.150 nan 0.000 0.535 166 S N 1.108 116.933 115.700 0.208 0.000 2.565 166 S HA 0.313 4.760 4.470 -0.040 0.000 0.274 166 S C -0.480 174.282 174.600 0.270 0.000 1.144 166 S CA -0.507 57.858 58.200 0.276 0.000 0.849 166 S CB 1.167 64.642 63.200 0.458 0.000 1.103 166 S HN 0.566 nan 8.310 nan 0.000 0.455 167 D N 1.639 122.196 120.400 0.262 0.000 2.347 167 D HA 0.073 4.689 4.640 -0.040 0.000 0.215 167 D C 0.314 176.796 176.300 0.302 0.000 0.976 167 D CA 0.860 55.019 54.000 0.265 0.000 0.884 167 D CB -0.057 40.888 40.800 0.242 0.000 0.915 167 D HN 0.486 nan 8.370 nan 0.000 0.526 168 N N -0.573 118.336 118.700 0.349 0.000 2.328 168 N HA 0.120 4.836 4.740 -0.040 0.000 0.247 168 N C -1.052 174.581 175.510 0.205 0.000 1.165 168 N CA -0.179 53.078 53.050 0.344 0.000 0.873 168 N CB 0.457 39.225 38.487 0.467 0.000 1.125 168 N HN -0.055 nan 8.380 nan 0.000 0.513 169 F N 0.433 120.400 119.950 0.028 0.000 2.610 169 F HA 0.321 4.826 4.527 -0.037 0.000 0.355 169 F C -1.192 174.670 175.800 0.105 0.000 1.140 169 F CA -1.250 56.709 58.000 -0.068 0.000 1.037 169 F CB 0.661 39.545 39.000 -0.192 0.000 1.287 169 F HN 0.014 nan 8.300 nan 0.000 0.457 170 W N 7.220 128.382 121.300 -0.231 0.000 2.311 170 W HA 0.466 5.085 4.660 -0.069 0.000 0.310 170 W C -0.836 175.624 176.519 -0.098 0.000 1.274 170 W CA -0.015 57.278 57.345 -0.086 0.000 1.215 170 W CB 0.800 30.203 29.460 -0.096 0.000 1.227 170 W HN 0.469 nan 8.180 nan 0.000 0.523 171 Q N 5.737 125.178 119.800 -0.599 0.000 2.365 171 Q HA 0.223 4.539 4.340 -0.040 0.000 0.269 171 Q C 0.975 176.359 176.000 -1.027 0.000 1.061 171 Q CA -0.760 54.746 55.803 -0.495 0.000 0.816 171 Q CB 2.575 31.226 28.738 -0.146 0.000 1.325 171 Q HN 0.719 nan 8.270 nan 0.000 0.446 172 M N 0.748 119.978 119.600 -0.617 0.000 2.123 172 M HA 0.033 4.489 4.480 -0.040 0.000 0.263 172 M C 0.482 176.645 176.300 -0.228 0.000 1.069 172 M CA 2.089 57.140 55.300 -0.414 0.000 1.133 172 M CB 0.248 32.864 32.600 0.025 0.000 1.356 172 M HN 0.799 nan 8.290 nan 0.000 0.415 173 G N -1.524 107.189 108.800 -0.146 0.000 2.827 173 G HA2 0.130 4.067 3.960 -0.040 0.000 0.202 173 G HA3 0.130 4.067 3.960 -0.040 0.000 0.202 173 G C -0.913 173.948 174.900 -0.065 0.000 1.185 173 G CA -0.079 44.965 45.100 -0.094 0.000 0.920 173 G HN 0.168 nan 8.290 nan 0.000 0.550 174 D N 0.352 120.731 120.400 -0.034 0.000 2.269 174 D HA 0.152 4.768 4.640 -0.040 0.000 0.208 174 D C 1.428 177.727 176.300 -0.001 0.000 0.963 174 D CA 1.711 55.701 54.000 -0.017 0.000 0.864 174 D CB 0.194 40.987 40.800 -0.011 0.000 0.936 174 D HN 0.538 nan 8.370 nan 0.000 0.505 175 T N -3.523 111.035 114.554 0.007 0.000 2.883 175 T HA 0.698 5.024 4.350 -0.040 0.000 0.296 175 T C 0.342 175.066 174.700 0.040 0.000 1.117 175 T CA -0.372 61.743 62.100 0.026 0.000 1.006 175 T CB 2.585 71.471 68.868 0.030 0.000 1.191 175 T HN 0.205 nan 8.240 nan 0.000 0.508 176 G N 0.897 109.735 108.800 0.064 0.000 2.434 176 G HA2 0.201 4.137 3.960 -0.040 0.000 0.671 176 G HA3 0.201 4.137 3.960 -0.040 0.000 0.671 176 G C -3.288 171.680 174.900 0.114 0.000 1.280 176 G CA -0.657 44.498 45.100 0.092 0.000 0.975 176 G HN 0.808 nan 8.290 nan 0.000 0.510 177 P HA 0.459 nan 4.420 nan 0.000 0.268 177 P C 0.487 177.867 177.300 0.133 0.000 1.204 177 P CA 0.784 63.968 63.100 0.140 0.000 0.768 177 P CB 0.498 32.282 31.700 0.139 0.000 0.842 178 C N 0.667 120.036 119.300 0.115 0.000 3.314 178 C HA 1.010 5.446 4.460 -0.040 0.000 0.344 178 C C -0.109 174.833 174.990 -0.079 0.000 1.461 178 C CA -0.168 58.878 59.018 0.048 0.000 1.249 178 C CB 1.337 29.122 27.740 0.074 0.000 1.632 178 C HN 0.834 nan 8.230 nan 0.000 0.452 179 G N -0.096 108.369 108.800 -0.558 0.000 2.328 179 G HA2 0.594 4.530 3.960 -0.040 0.000 0.299 179 G HA3 0.594 4.530 3.960 -0.040 0.000 0.299 179 G C -3.639 170.722 174.900 -0.898 0.000 1.435 179 G CA -0.460 44.289 45.100 -0.584 0.000 0.865 179 G HN 0.732 nan 8.290 nan 0.000 0.601 180 P HA 0.435 nan 4.420 nan 0.000 0.269 180 P C 0.283 177.573 177.300 -0.017 0.000 1.215 180 P CA 0.002 63.032 63.100 -0.117 0.000 0.780 180 P CB 0.891 32.745 31.700 0.257 0.000 0.898 181 C N -0.839 118.467 119.300 0.010 0.000 2.994 181 C HA 0.825 5.262 4.460 -0.040 0.000 0.304 181 C C -0.153 174.860 174.990 0.040 0.000 1.273 181 C CA -0.675 58.263 59.018 -0.133 0.000 1.537 181 C CB 1.243 28.910 27.740 -0.121 0.000 2.001 181 C HN 0.592 nan 8.230 nan 0.000 0.471 182 T N 1.051 115.562 114.554 -0.071 0.000 2.807 182 T HA 0.605 4.931 4.350 -0.040 0.000 0.279 182 T C -0.887 173.888 174.700 0.124 0.000 0.993 182 T CA -0.025 62.183 62.100 0.180 0.000 0.970 182 T CB 0.754 69.900 68.868 0.462 0.000 0.950 182 T HN 0.863 nan 8.240 nan 0.000 0.441 183 E N 3.922 124.237 120.200 0.192 0.000 2.238 183 E HA 0.488 4.814 4.350 -0.040 0.000 0.267 183 E C -0.660 176.056 176.600 0.193 0.000 0.887 183 E CA -0.813 55.680 56.400 0.156 0.000 0.769 183 E CB 2.341 32.151 29.700 0.183 0.000 1.187 183 E HN 0.580 nan 8.360 nan 0.000 0.416 184 I N 2.766 123.395 120.570 0.099 0.000 2.354 184 I HA 0.352 4.498 4.170 -0.040 0.000 0.292 184 I C -0.724 175.445 176.117 0.087 0.000 0.989 184 I CA -0.567 60.842 61.300 0.182 0.000 1.188 184 I CB 0.499 38.654 38.000 0.259 0.000 1.342 184 I HN 0.325 nan 8.210 nan 0.000 0.457 185 F N 5.102 125.184 119.950 0.220 0.000 2.538 185 F HA 0.451 4.955 4.527 -0.038 0.000 0.325 185 F C -0.445 175.551 175.800 0.327 0.000 1.066 185 F CA -0.806 57.343 58.000 0.248 0.000 0.946 185 F CB 1.461 40.583 39.000 0.203 0.000 1.199 185 F HN 0.273 nan 8.300 nan 0.000 0.473 186 Y N 1.666 122.140 120.300 0.289 0.000 2.341 186 Y HA 0.346 4.873 4.550 -0.040 0.000 0.338 186 Y C -0.712 175.204 175.900 0.026 0.000 0.965 186 Y CA -1.169 57.010 58.100 0.132 0.000 1.108 186 Y CB 1.046 39.475 38.460 -0.052 0.000 1.180 186 Y HN 0.550 nan 8.280 nan 0.000 0.458 187 D N 4.330 124.413 120.400 -0.529 0.000 2.336 187 D HA 0.072 4.688 4.640 -0.040 0.000 0.249 187 D C 0.563 176.420 176.300 -0.738 0.000 1.213 187 D CA 0.458 54.061 54.000 -0.663 0.000 0.870 187 D CB 0.427 40.954 40.800 -0.455 0.000 1.076 187 D HN 0.761 nan 8.370 nan 0.000 0.483 188 H N 2.847 121.705 119.070 -0.353 0.000 2.551 188 H HA 0.258 4.789 4.556 -0.040 0.000 0.266 188 H C 1.006 176.307 175.328 -0.045 0.000 0.977 188 H CA 0.855 56.867 56.048 -0.060 0.000 1.163 188 H CB 0.549 30.336 29.762 0.041 0.000 1.381 188 H HN 0.639 nan 8.280 nan 0.000 0.581 189 G N 1.354 110.093 108.800 -0.101 0.000 2.465 189 G HA2 -0.184 3.752 3.960 -0.040 0.000 0.681 189 G HA3 -0.184 3.752 3.960 -0.040 0.000 0.681 189 G C -0.142 174.706 174.900 -0.087 0.000 1.340 189 G CA -0.186 44.922 45.100 0.014 0.000 0.884 189 G HN 0.241 nan 8.290 nan 0.000 0.650 190 D N -0.717 119.695 120.400 0.020 0.000 2.363 190 D HA -0.051 4.565 4.640 -0.040 0.000 0.226 190 D C 1.555 177.876 176.300 0.035 0.000 1.020 190 D CA 1.419 55.413 54.000 -0.009 0.000 0.892 190 D CB -0.355 40.460 40.800 0.026 0.000 0.900 190 D HN 0.787 nan 8.370 nan 0.000 0.531 191 H N 0.017 119.092 119.070 0.009 0.000 2.547 191 H HA 0.191 4.724 4.556 -0.040 0.000 0.266 191 H C 0.157 175.516 175.328 0.051 0.000 0.988 191 H CA -0.134 55.933 56.048 0.032 0.000 1.147 191 H CB -0.149 29.633 29.762 0.032 0.000 1.365 191 H HN 0.179 nan 8.280 nan 0.000 0.589 192 I N 0.676 121.020 120.570 -0.377 0.000 2.441 192 I HA 0.123 4.269 4.170 -0.040 0.000 0.295 192 I C -0.436 175.660 176.117 -0.034 0.000 0.994 192 I CA -1.223 59.938 61.300 -0.233 0.000 1.144 192 I CB 1.568 39.361 38.000 -0.345 0.000 1.314 192 I HN 0.051 nan 8.210 nan 0.000 0.445 193 W N 6.465 127.714 121.300 -0.085 0.000 2.210 193 W HA 0.504 5.140 4.660 -0.041 0.000 0.330 193 W C 0.472 176.977 176.519 -0.023 0.000 1.334 193 W CA 0.942 58.264 57.345 -0.037 0.000 1.227 193 W CB 0.656 30.105 29.460 -0.018 0.000 1.178 193 W HN 0.669 nan 8.180 nan 0.000 0.560 194 G N 3.135 111.480 108.800 -0.759 0.000 2.352 194 G HA2 0.418 4.354 3.960 -0.040 0.000 0.303 194 G HA3 0.418 4.354 3.960 -0.040 0.000 0.303 194 G C -0.950 173.695 174.900 -0.425 0.000 1.593 194 G CA -0.500 44.215 45.100 -0.643 0.000 0.963 194 G HN 0.965 nan 8.290 nan 0.000 0.685 195 G N 0.075 108.628 108.800 -0.413 0.000 2.644 195 G HA2 0.884 4.820 3.960 -0.040 0.000 0.307 195 G HA3 0.884 4.820 3.960 -0.040 0.000 0.307 195 G C -2.860 171.642 174.900 -0.663 0.000 1.250 195 G CA -1.558 43.292 45.100 -0.418 0.000 0.996 195 G HN 0.578 nan 8.290 nan 0.000 0.489 196 P HA 0.239 nan 4.420 nan 0.000 0.272 196 P C -2.547 174.277 177.300 -0.793 0.000 1.240 196 P CA -1.188 61.004 63.100 -1.512 0.000 0.791 196 P CB -0.012 30.789 31.700 -1.498 0.000 0.978 197 P HA 0.042 nan 4.420 nan 0.000 0.261 197 P C 0.982 178.079 177.300 -0.338 0.000 1.183 197 P CA 1.508 64.268 63.100 -0.567 0.000 0.761 197 P CB -0.192 30.996 31.700 -0.854 0.000 0.785 198 G N 1.957 110.635 108.800 -0.203 0.000 2.254 198 G HA2 -0.227 3.709 3.960 -0.040 0.000 0.225 198 G HA3 -0.227 3.709 3.960 -0.040 0.000 0.225 198 G C 0.374 175.198 174.900 -0.127 0.000 1.003 198 G CA 0.184 45.208 45.100 -0.127 0.000 0.622 198 G HN 0.785 nan 8.290 nan 0.000 0.507 199 S N 1.087 116.673 115.700 -0.190 0.000 2.603 199 S HA 0.579 5.025 4.470 -0.040 0.000 0.268 199 S C -0.877 173.653 174.600 -0.116 0.000 1.317 199 S CA -0.325 57.773 58.200 -0.171 0.000 1.012 199 S CB 1.965 65.012 63.200 -0.255 0.000 0.926 199 S HN 0.035 nan 8.310 nan 0.000 0.539 200 P HA -0.089 nan 4.420 nan 0.000 0.221 200 P C 0.669 177.966 177.300 -0.006 0.000 1.145 200 P CA 1.066 64.153 63.100 -0.022 0.000 0.795 200 P CB -0.049 31.650 31.700 -0.002 0.000 0.775 201 E N -0.105 120.026 120.200 -0.115 0.000 2.499 201 E HA 0.002 4.328 4.350 -0.040 0.000 0.207 201 E C 0.949 177.404 176.600 -0.243 0.000 1.034 201 E CA -0.005 56.260 56.400 -0.225 0.000 1.098 201 E CB -0.624 28.663 29.700 -0.688 0.000 1.148 201 E HN 0.469 nan 8.360 nan 0.000 0.447 202 E N 0.697 120.819 120.200 -0.129 0.000 2.268 202 E HA -0.197 4.129 4.350 -0.040 0.000 0.195 202 E C 0.446 177.057 176.600 0.020 0.000 0.995 202 E CA 1.031 57.363 56.400 -0.113 0.000 0.836 202 E CB -0.127 29.508 29.700 -0.107 0.000 0.763 202 E HN -0.007 nan 8.360 nan 0.000 0.491 203 D N 1.316 121.774 120.400 0.097 0.000 2.371 203 D HA 0.059 4.675 4.640 -0.040 0.000 0.221 203 D C 0.748 177.193 176.300 0.241 0.000 0.986 203 D CA 0.824 54.933 54.000 0.181 0.000 0.899 203 D CB -0.108 40.810 40.800 0.196 0.000 0.902 203 D HN 0.323 nan 8.370 nan 0.000 0.530 204 G N -0.040 108.901 108.800 0.235 0.000 2.664 204 G HA2 -0.049 3.887 3.960 -0.040 0.000 0.242 204 G HA3 -0.049 3.887 3.960 -0.040 0.000 0.242 204 G C 0.419 175.423 174.900 0.174 0.000 1.225 204 G CA -0.388 44.895 45.100 0.305 0.000 0.849 204 G HN -0.003 nan 8.290 nan 0.000 0.581 205 D N -0.591 119.901 120.400 0.154 0.000 2.319 205 D HA 0.023 4.639 4.640 -0.040 0.000 0.230 205 D C 1.997 178.291 176.300 -0.010 0.000 1.094 205 D CA -0.036 53.993 54.000 0.048 0.000 0.856 205 D CB 0.379 41.184 40.800 0.007 0.000 0.915 205 D HN 0.503 nan 8.370 nan 0.000 0.517 206 R N -0.222 120.269 120.500 -0.014 0.000 2.052 206 R HA -0.060 4.256 4.340 -0.040 0.000 0.226 206 R C 0.101 176.293 176.300 -0.179 0.000 1.145 206 R CA 0.725 56.734 56.100 -0.150 0.000 0.952 206 R CB 0.120 30.258 30.300 -0.270 0.000 0.847 206 R HN 0.032 nan 8.270 nan 0.000 0.431 207 Y N 1.300 121.576 120.300 -0.041 0.000 2.676 207 Y HA 0.338 4.864 4.550 -0.041 0.000 0.338 207 Y C -0.345 175.691 175.900 0.227 0.000 1.057 207 Y CA -0.538 57.564 58.100 0.004 0.000 1.314 207 Y CB 0.599 38.907 38.460 -0.254 0.000 1.164 207 Y HN 0.036 nan 8.280 nan 0.000 0.509 208 I N 2.673 123.471 120.570 0.379 0.000 2.365 208 I HA 0.120 4.266 4.170 -0.040 0.000 0.291 208 I C 0.403 176.606 176.117 0.145 0.000 1.004 208 I CA -0.665 60.792 61.300 0.262 0.000 1.311 208 I CB 1.281 39.388 38.000 0.179 0.000 1.401 208 I HN 0.521 nan 8.210 nan 0.000 0.491 209 E N 6.250 126.367 120.200 -0.139 0.000 2.328 209 E HA 0.038 4.364 4.350 -0.040 0.000 0.265 209 E C 0.237 176.644 176.600 -0.323 0.000 1.057 209 E CA -0.205 55.770 56.400 -0.708 0.000 0.916 209 E CB 0.732 30.010 29.700 -0.704 0.000 0.993 209 E HN 0.498 nan 8.360 nan 0.000 0.446 210 I N 4.548 124.984 120.570 -0.225 0.000 2.729 210 I HA 0.057 4.204 4.170 -0.040 0.000 0.256 210 I C 0.430 176.546 176.117 -0.001 0.000 1.115 210 I CA 0.555 61.814 61.300 -0.069 0.000 1.446 210 I CB -0.399 37.626 38.000 0.041 0.000 1.176 210 I HN 0.610 nan 8.210 nan 0.000 0.446 211 W N 2.764 123.983 121.300 -0.135 0.000 2.900 211 W HA 0.366 4.999 4.660 -0.045 0.000 0.336 211 W C -0.878 175.587 176.519 -0.091 0.000 1.064 211 W CA -1.441 55.861 57.345 -0.072 0.000 1.237 211 W CB 1.040 30.520 29.460 0.034 0.000 1.391 211 W HN -0.091 nan 8.180 nan 0.000 0.468 212 N N 5.243 124.141 118.700 0.330 0.000 2.444 212 N HA 0.405 5.121 4.740 -0.040 0.000 0.262 212 N C -1.145 174.349 175.510 -0.027 0.000 0.974 212 N CA -0.196 52.899 53.050 0.075 0.000 0.933 212 N CB 0.646 39.124 38.487 -0.016 0.000 1.137 212 N HN 0.343 nan 8.380 nan 0.000 0.498 213 I N 3.566 124.017 120.570 -0.199 0.000 2.330 213 I HA 0.245 4.391 4.170 -0.040 0.000 0.286 213 I C -0.332 175.409 176.117 -0.627 0.000 1.025 213 I CA -0.938 60.127 61.300 -0.391 0.000 1.197 213 I CB 1.240 38.976 38.000 -0.439 0.000 1.358 213 I HN 0.099 nan 8.210 nan 0.000 0.467 214 V N 6.630 126.230 119.914 -0.523 0.000 2.407 214 V HA 0.252 4.349 4.120 -0.040 0.000 0.278 214 V C -0.218 175.609 176.094 -0.445 0.000 1.037 214 V CA -0.413 61.589 62.300 -0.497 0.000 0.900 214 V CB 0.870 32.469 31.823 -0.373 0.000 0.983 214 V HN 0.351 nan 8.190 nan 0.000 0.459 215 F N 4.905 124.802 119.950 -0.087 0.000 2.451 215 F HA 0.428 4.931 4.527 -0.039 0.000 0.356 215 F C 0.612 176.457 175.800 0.074 0.000 1.178 215 F CA -1.142 56.829 58.000 -0.049 0.000 1.210 215 F CB 0.200 39.052 39.000 -0.246 0.000 1.504 215 F HN 0.282 nan 8.300 nan 0.000 0.598 216 M N 3.209 122.940 119.600 0.218 0.000 2.390 216 M HA 0.000 4.456 4.480 -0.040 0.000 0.353 216 M C 0.727 177.092 176.300 0.108 0.000 1.623 216 M CA 1.066 56.421 55.300 0.091 0.000 1.065 216 M CB 0.387 32.983 32.600 -0.007 0.000 2.025 216 M HN 0.703 nan 8.290 nan 0.000 0.461 217 Q N 1.597 121.362 119.800 -0.059 0.000 2.167 217 Q HA 0.266 4.583 4.340 -0.040 0.000 0.251 217 Q C -0.975 174.652 176.000 -0.621 0.000 0.768 217 Q CA 0.314 55.889 55.803 -0.380 0.000 0.944 217 Q CB 1.179 29.572 28.738 -0.574 0.000 1.179 217 Q HN 0.562 nan 8.270 nan 0.000 0.478 218 F N 0.475 120.482 119.950 0.094 0.000 2.576 218 F HA 0.377 4.879 4.527 -0.043 0.000 0.313 218 F C -0.175 175.667 175.800 0.070 0.000 1.078 218 F CA -1.456 56.592 58.000 0.080 0.000 0.921 218 F CB 1.188 40.238 39.000 0.083 0.000 1.232 218 F HN -0.198 nan 8.300 nan 0.000 0.459 219 N N 1.839 120.696 118.700 0.262 0.000 2.485 219 N HA 0.233 4.949 4.740 -0.040 0.000 0.243 219 N C -0.687 174.908 175.510 0.141 0.000 0.987 219 N CA -0.649 52.505 53.050 0.173 0.000 0.940 219 N CB 0.575 39.141 38.487 0.133 0.000 1.122 219 N HN 0.574 nan 8.380 nan 0.000 0.509 220 R N 2.267 122.836 120.500 0.116 0.000 2.449 220 R HA 0.136 4.452 4.340 -0.040 0.000 0.296 220 R C -0.271 176.054 176.300 0.043 0.000 1.047 220 R CA 0.077 56.210 56.100 0.056 0.000 1.018 220 R CB 0.238 30.567 30.300 0.050 0.000 0.962 220 R HN 0.547 nan 8.270 nan 0.000 0.428 221 Q N 2.897 122.712 119.800 0.025 0.000 2.212 221 Q HA 0.433 4.750 4.340 -0.040 0.000 0.238 221 Q C 0.795 176.806 176.000 0.017 0.000 0.955 221 Q CA 0.493 56.311 55.803 0.026 0.000 0.906 221 Q CB 1.613 30.366 28.738 0.024 0.000 1.215 221 Q HN 0.807 nan 8.270 nan 0.000 0.478 222 A N 1.318 124.149 122.820 0.018 0.000 1.940 222 A HA -0.219 4.077 4.320 -0.040 0.000 0.219 222 A C 1.045 178.635 177.584 0.010 0.000 1.176 222 A CA 2.186 54.231 52.037 0.013 0.000 0.631 222 A CB -0.784 18.225 19.000 0.014 0.000 0.814 222 A HN 0.893 nan 8.150 nan 0.000 0.446 223 D N -2.320 118.087 120.400 0.011 0.000 2.352 223 D HA 0.317 4.933 4.640 -0.040 0.000 0.232 223 D C 1.112 177.417 176.300 0.008 0.000 1.055 223 D CA 0.885 54.890 54.000 0.009 0.000 0.891 223 D CB -0.555 40.251 40.800 0.011 0.000 0.897 223 D HN 0.781 nan 8.370 nan 0.000 0.529 224 G N -0.820 107.984 108.800 0.006 0.000 2.176 224 G HA2 -0.274 3.662 3.960 -0.040 0.000 0.253 224 G HA3 -0.274 3.662 3.960 -0.040 0.000 0.253 224 G C 0.393 175.288 174.900 -0.009 0.000 0.979 224 G CA 0.272 45.374 45.100 0.004 0.000 0.641 224 G HN 0.445 nan 8.290 nan 0.000 0.530 225 T N 2.686 117.234 114.554 -0.010 0.000 2.884 225 T HA 0.542 4.868 4.350 -0.040 0.000 0.298 225 T C 0.708 175.370 174.700 -0.062 0.000 0.998 225 T CA 0.170 62.257 62.100 -0.022 0.000 1.124 225 T CB 0.833 69.703 68.868 0.003 0.000 0.931 225 T HN 0.134 nan 8.240 nan 0.000 0.531 226 M N 3.539 123.056 119.600 -0.139 0.000 2.063 226 M HA 0.278 4.734 4.480 -0.040 0.000 0.348 226 M C 0.252 176.556 176.300 0.006 0.000 1.180 226 M CA -0.349 54.822 55.300 -0.214 0.000 1.059 226 M CB 0.425 32.569 32.600 -0.759 0.000 1.544 226 M HN 0.660 nan 8.290 nan 0.000 0.447 227 E N 5.771 126.055 120.200 0.139 0.000 2.134 227 E HA 0.438 4.764 4.350 -0.040 0.000 0.278 227 E C -2.440 174.343 176.600 0.305 0.000 0.959 227 E CA -1.883 54.630 56.400 0.190 0.000 0.783 227 E CB 1.586 31.357 29.700 0.117 0.000 1.095 227 E HN 0.248 nan 8.360 nan 0.000 0.399 228 P HA -0.026 nan 4.420 nan 0.000 0.265 228 P C -0.589 176.757 177.300 0.076 0.000 1.193 228 P CA 0.297 63.504 63.100 0.179 0.000 0.765 228 P CB 0.402 32.176 31.700 0.124 0.000 0.823 229 L N 6.316 127.543 121.223 0.007 0.000 2.439 229 L HA 0.106 4.422 4.340 -0.040 0.000 0.269 229 L C -0.860 176.005 176.870 -0.008 0.000 1.179 229 L CA -1.385 53.469 54.840 0.023 0.000 0.828 229 L CB 0.017 42.097 42.059 0.035 0.000 1.106 229 L HN 0.357 nan 8.230 nan 0.000 0.467 230 P HA -0.129 nan 4.420 nan 0.000 0.216 230 P C -0.534 176.741 177.300 -0.041 0.000 1.153 230 P CA 1.528 64.621 63.100 -0.011 0.000 0.858 230 P CB 0.215 31.913 31.700 -0.003 0.000 0.789 231 K N -1.012 119.362 120.400 -0.043 0.000 2.507 231 K HA 0.364 4.660 4.320 -0.040 0.000 0.252 231 K C -2.805 173.720 176.600 -0.124 0.000 0.943 231 K CA -2.356 53.878 56.287 -0.088 0.000 0.808 231 K CB 1.835 34.300 32.500 -0.059 0.000 1.142 231 K HN -0.183 nan 8.250 nan 0.000 0.426 232 P HA 0.007 nan 4.420 nan 0.000 0.262 232 P C -0.885 176.229 177.300 -0.310 0.000 1.182 232 P CA 0.363 63.157 63.100 -0.509 0.000 0.761 232 P CB 0.731 31.691 31.700 -1.234 0.000 0.795 233 S N 1.025 116.781 115.700 0.094 0.000 2.697 233 S HA 0.649 5.095 4.470 -0.040 0.000 0.289 233 S C -0.773 174.108 174.600 0.469 0.000 1.149 233 S CA -0.672 57.708 58.200 0.301 0.000 0.850 233 S CB 1.530 65.022 63.200 0.487 0.000 1.151 233 S HN 0.101 nan 8.310 nan 0.000 0.491 234 V N 1.863 121.985 119.914 0.346 0.000 2.540 234 V HA 0.584 4.680 4.120 -0.040 0.000 0.302 234 V C -1.258 174.974 176.094 0.231 0.000 1.035 234 V CA -0.628 61.818 62.300 0.244 0.000 0.873 234 V CB 1.749 33.677 31.823 0.175 0.000 0.992 234 V HN 0.933 nan 8.190 nan 0.000 0.428 235 D N 2.886 123.305 120.400 0.032 0.000 2.542 235 D HA 0.556 5.172 4.640 -0.040 0.000 0.252 235 D C -0.276 175.883 176.300 -0.236 0.000 1.222 235 D CA -0.132 53.862 54.000 -0.010 0.000 0.895 235 D CB 1.937 42.625 40.800 -0.186 0.000 1.207 235 D HN 0.717 nan 8.370 nan 0.000 0.558 236 T N 0.517 114.876 114.554 -0.324 0.000 2.932 236 T HA 0.864 5.191 4.350 -0.040 0.000 0.289 236 T C 0.108 174.737 174.700 -0.120 0.000 1.039 236 T CA -0.849 61.171 62.100 -0.134 0.000 1.024 236 T CB 1.757 70.707 68.868 0.137 0.000 1.090 236 T HN 0.460 nan 8.240 nan 0.000 0.496 237 G N 1.656 110.493 108.800 0.061 0.000 2.711 237 G HA2 0.548 4.484 3.960 -0.040 0.000 0.288 237 G HA3 0.548 4.484 3.960 -0.040 0.000 0.288 237 G C -1.336 173.491 174.900 -0.122 0.000 1.451 237 G CA -0.816 44.238 45.100 -0.076 0.000 1.186 237 G HN 0.986 nan 8.290 nan 0.000 0.560 238 M N 3.295 122.627 119.600 -0.447 0.000 2.253 238 M HA 0.625 5.081 4.480 -0.040 0.000 0.314 238 M C 0.443 176.514 176.300 -0.382 0.000 1.019 238 M CA -0.574 54.387 55.300 -0.565 0.000 0.932 238 M CB 1.590 33.471 32.600 -1.197 0.000 1.606 238 M HN 0.604 nan 8.290 nan 0.000 0.430 239 G N 4.087 112.751 108.800 -0.227 0.000 2.298 239 G HA2 0.194 4.131 3.960 -0.040 0.000 0.263 239 G HA3 0.194 4.131 3.960 -0.040 0.000 0.263 239 G C 0.424 175.217 174.900 -0.178 0.000 1.229 239 G CA -0.451 44.570 45.100 -0.132 0.000 0.976 239 G HN 0.887 nan 8.290 nan 0.000 0.459 240 L N 2.549 123.682 121.223 -0.149 0.000 2.042 240 L HA -0.055 4.261 4.340 -0.040 0.000 0.210 240 L C 2.415 179.219 176.870 -0.110 0.000 1.076 240 L CA 2.087 56.822 54.840 -0.175 0.000 0.749 240 L CB -0.330 41.635 42.059 -0.157 0.000 0.893 240 L HN 0.574 nan 8.230 nan 0.000 0.432 241 E N -0.411 119.775 120.200 -0.024 0.000 2.106 241 E HA -0.134 4.192 4.350 -0.040 0.000 0.192 241 E C 2.295 178.862 176.600 -0.054 0.000 0.984 241 E CA 1.228 57.645 56.400 0.029 0.000 0.806 241 E CB -0.199 29.631 29.700 0.216 0.000 0.750 241 E HN 0.461 nan 8.360 nan 0.000 0.458 242 R N -0.100 120.334 120.500 -0.110 0.000 2.073 242 R HA -0.022 4.294 4.340 -0.040 0.000 0.229 242 R C 2.243 178.458 176.300 -0.142 0.000 1.120 242 R CA 0.994 57.014 56.100 -0.134 0.000 0.967 242 R CB -0.336 29.866 30.300 -0.163 0.000 0.862 242 R HN 0.154 nan 8.270 nan 0.000 0.436 243 I N 0.928 121.385 120.570 -0.188 0.000 2.439 243 I HA -0.097 4.049 4.170 -0.040 0.000 0.251 243 I C 2.039 177.981 176.117 -0.291 0.000 1.139 243 I CA 0.876 62.026 61.300 -0.250 0.000 1.438 243 I CB -0.181 37.661 38.000 -0.264 0.000 1.085 243 I HN 0.087 nan 8.210 nan 0.000 0.427 244 A N 0.432 123.119 122.820 -0.222 0.000 1.930 244 A HA -0.050 4.246 4.320 -0.040 0.000 0.217 244 A C 2.502 179.982 177.584 -0.173 0.000 1.175 244 A CA 1.602 53.519 52.037 -0.200 0.000 0.627 244 A CB -1.182 17.745 19.000 -0.121 0.000 0.815 244 A HN 0.492 nan 8.150 nan 0.000 0.443 245 A N -0.440 122.306 122.820 -0.123 0.000 1.877 245 A HA -0.010 4.286 4.320 -0.040 0.000 0.216 245 A C 2.233 179.764 177.584 -0.088 0.000 1.186 245 A CA 1.809 53.804 52.037 -0.069 0.000 0.620 245 A CB -0.991 17.987 19.000 -0.037 0.000 0.822 245 A HN 0.380 nan 8.150 nan 0.000 0.443 246 V N 0.144 119.943 119.914 -0.193 0.000 2.255 246 V HA -0.272 3.825 4.120 -0.040 0.000 0.247 246 V C 2.530 178.352 176.094 -0.452 0.000 1.051 246 V CA 2.094 64.123 62.300 -0.451 0.000 1.018 246 V CB -0.779 30.570 31.823 -0.791 0.000 0.641 246 V HN 0.573 nan 8.190 nan 0.000 0.445 247 L N -0.645 120.311 121.223 -0.445 0.000 2.291 247 L HA -0.128 4.188 4.340 -0.040 0.000 0.214 247 L C 2.157 178.673 176.870 -0.591 0.000 1.120 247 L CA 1.186 55.731 54.840 -0.491 0.000 0.799 247 L CB -0.372 41.395 42.059 -0.487 0.000 0.925 247 L HN 0.408 nan 8.230 nan 0.000 0.446 248 Q N -1.031 118.511 119.800 -0.429 0.000 2.246 248 Q HA 0.076 4.392 4.340 -0.040 0.000 0.202 248 Q C -0.488 175.393 176.000 -0.198 0.000 0.883 248 Q CA -0.190 55.427 55.803 -0.310 0.000 0.952 248 Q CB 0.367 29.033 28.738 -0.121 0.000 1.078 248 Q HN 0.418 nan 8.270 nan 0.000 0.493 249 H N -1.312 117.752 119.070 -0.010 0.000 2.756 249 H HA -0.128 4.404 4.556 -0.039 0.000 0.315 249 H C -0.405 174.971 175.328 0.080 0.000 1.210 249 H CA 0.897 56.970 56.048 0.041 0.000 1.150 249 H CB -2.573 27.209 29.762 0.033 0.000 1.463 249 H HN 0.195 nan 8.280 nan 0.000 0.427 250 V N -3.081 116.921 119.914 0.148 0.000 2.962 250 V HA 0.338 4.434 4.120 -0.040 0.000 0.313 250 V C 0.964 177.146 176.094 0.146 0.000 1.099 250 V CA -0.390 61.995 62.300 0.141 0.000 0.971 250 V CB 2.428 34.298 31.823 0.078 0.000 1.028 250 V HN 0.306 nan 8.190 nan 0.000 0.430 251 N N 1.055 119.792 118.700 0.062 0.000 2.250 251 N HA -0.061 4.656 4.740 -0.040 0.000 0.181 251 N C 0.961 176.296 175.510 -0.291 0.000 1.017 251 N CA 0.955 53.865 53.050 -0.234 0.000 0.866 251 N CB 0.312 38.729 38.487 -0.117 0.000 0.985 251 N HN 0.782 nan 8.380 nan 0.000 0.429 252 S N -0.127 115.510 115.700 -0.105 0.000 2.541 252 S HA 0.240 4.686 4.470 -0.040 0.000 0.283 252 S C 0.553 175.106 174.600 -0.078 0.000 1.196 252 S CA -0.779 57.375 58.200 -0.077 0.000 1.062 252 S CB 1.235 64.447 63.200 0.020 0.000 1.009 252 S HN 0.219 nan 8.310 nan 0.000 0.502 253 N N 2.431 121.028 118.700 -0.171 0.000 2.223 253 N HA -0.068 4.649 4.740 -0.040 0.000 0.185 253 N C 0.610 175.953 175.510 -0.279 0.000 1.016 253 N CA 1.404 54.312 53.050 -0.237 0.000 0.863 253 N CB -0.441 37.804 38.487 -0.404 0.000 0.983 253 N HN 0.705 nan 8.380 nan 0.000 0.429 254 Y N 0.293 120.489 120.300 -0.174 0.000 2.529 254 Y HA 0.069 4.596 4.550 -0.039 0.000 0.290 254 Y C 0.996 176.914 175.900 0.029 0.000 1.177 254 Y CA 0.271 58.264 58.100 -0.179 0.000 1.305 254 Y CB 0.268 38.587 38.460 -0.235 0.000 1.047 254 Y HN -0.017 nan 8.280 nan 0.000 0.522 255 D N 0.194 120.670 120.400 0.127 0.000 2.398 255 D HA 0.111 4.727 4.640 -0.040 0.000 0.210 255 D C 0.773 177.131 176.300 0.097 0.000 1.094 255 D CA 0.143 54.208 54.000 0.109 0.000 0.839 255 D CB 0.177 41.022 40.800 0.074 0.000 0.963 255 D HN 0.377 nan 8.370 nan 0.000 0.506 256 I N -0.429 120.208 120.570 0.112 0.000 3.004 256 I HA 0.064 4.210 4.170 -0.040 0.000 0.287 256 I C 1.539 177.713 176.117 0.094 0.000 1.144 256 I CA -0.645 60.706 61.300 0.084 0.000 1.353 256 I CB 0.911 38.958 38.000 0.078 0.000 1.417 256 I HN -0.289 nan 8.210 nan 0.000 0.602 257 D N 3.436 123.861 120.400 0.042 0.000 2.133 257 D HA -0.294 4.322 4.640 -0.040 0.000 0.195 257 D C 1.867 178.177 176.300 0.015 0.000 0.997 257 D CA 1.770 55.786 54.000 0.026 0.000 0.840 257 D CB -0.380 40.421 40.800 0.001 0.000 0.947 257 D HN 0.789 nan 8.370 nan 0.000 0.452 258 L N -1.152 120.062 121.223 -0.014 0.000 2.012 258 L HA -0.138 4.179 4.340 -0.040 0.000 0.210 258 L C 2.518 179.301 176.870 -0.145 0.000 1.073 258 L CA 1.397 56.168 54.840 -0.116 0.000 0.748 258 L CB -0.302 41.634 42.059 -0.205 0.000 0.891 258 L HN -0.120 nan 8.230 nan 0.000 0.431 259 F N -0.475 119.479 119.950 0.006 0.000 2.456 259 F HA -0.040 4.462 4.527 -0.042 0.000 0.298 259 F C 2.579 178.421 175.800 0.069 0.000 1.104 259 F CA 0.617 58.648 58.000 0.051 0.000 1.435 259 F CB -0.086 38.961 39.000 0.078 0.000 1.078 259 F HN -0.059 nan 8.300 nan 0.000 0.546 260 R N -0.341 120.280 120.500 0.202 0.000 2.073 260 R HA -0.122 4.195 4.340 -0.040 0.000 0.234 260 R C 2.084 178.432 176.300 0.080 0.000 1.134 260 R CA 2.025 58.202 56.100 0.128 0.000 0.952 260 R CB -0.875 29.477 30.300 0.087 0.000 0.850 260 R HN 0.154 nan 8.270 nan 0.000 0.433 261 T N 1.396 115.976 114.554 0.043 0.000 2.821 261 T HA -0.110 4.216 4.350 -0.040 0.000 0.267 261 T C 1.657 176.364 174.700 0.012 0.000 1.046 261 T CA 0.840 62.947 62.100 0.013 0.000 1.139 261 T CB -0.142 68.717 68.868 -0.015 0.000 0.871 261 T HN 0.027 nan 8.240 nan 0.000 0.454 262 L N 0.774 122.002 121.223 0.009 0.000 2.056 262 L HA 0.173 4.489 4.340 -0.040 0.000 0.207 262 L C 2.122 179.041 176.870 0.080 0.000 1.078 262 L CA 1.337 56.185 54.840 0.012 0.000 0.749 262 L CB -0.543 41.484 42.059 -0.053 0.000 0.901 262 L HN 0.261 nan 8.230 nan 0.000 0.433 263 I N -1.177 119.473 120.570 0.133 0.000 2.315 263 I HA -0.314 3.832 4.170 -0.040 0.000 0.248 263 I C 2.382 178.538 176.117 0.064 0.000 1.117 263 I CA 0.990 62.362 61.300 0.120 0.000 1.404 263 I CB -0.229 37.854 38.000 0.137 0.000 1.071 263 I HN 0.385 nan 8.210 nan 0.000 0.419 264 Q N 0.469 120.300 119.800 0.050 0.000 2.124 264 Q HA -0.182 4.134 4.340 -0.040 0.000 0.202 264 Q C 2.445 178.456 176.000 0.018 0.000 0.977 264 Q CA 1.699 57.518 55.803 0.027 0.000 0.850 264 Q CB -0.224 28.527 28.738 0.021 0.000 0.901 264 Q HN 0.587 nan 8.270 nan 0.000 0.429 265 A N 0.111 122.942 122.820 0.019 0.000 1.929 265 A HA -0.102 4.194 4.320 -0.040 0.000 0.216 265 A C 2.280 179.882 177.584 0.029 0.000 1.176 265 A CA 1.033 53.077 52.037 0.011 0.000 0.628 265 A CB -0.476 18.521 19.000 -0.005 0.000 0.816 265 A HN 0.202 nan 8.150 nan 0.000 0.444 266 V N -0.059 119.887 119.914 0.054 0.000 2.343 266 V HA -0.237 3.859 4.120 -0.040 0.000 0.247 266 V C 3.023 179.127 176.094 0.016 0.000 1.051 266 V CA 1.882 64.228 62.300 0.077 0.000 1.036 266 V CB -1.192 30.692 31.823 0.102 0.000 0.654 266 V HN 0.591 nan 8.190 nan 0.000 0.451 267 A N -0.539 122.283 122.820 0.003 0.000 1.972 267 A HA -0.234 4.062 4.320 -0.040 0.000 0.219 267 A C 2.345 179.914 177.584 -0.024 0.000 1.169 267 A CA 2.007 54.031 52.037 -0.021 0.000 0.635 267 A CB -0.421 18.572 19.000 -0.013 0.000 0.810 267 A HN 0.519 nan 8.150 nan 0.000 0.446 268 K N 0.004 120.398 120.400 -0.010 0.000 2.103 268 K HA -0.074 4.222 4.320 -0.040 0.000 0.204 268 K C 1.730 178.323 176.600 -0.012 0.000 1.052 268 K CA 1.583 57.864 56.287 -0.011 0.000 0.945 268 K CB -0.150 32.346 32.500 -0.007 0.000 0.722 268 K HN 0.445 nan 8.250 nan 0.000 0.443 269 V N -1.579 118.334 119.914 -0.001 0.000 3.235 269 V HA -0.004 4.092 4.120 -0.040 0.000 0.259 269 V C 1.687 177.767 176.094 -0.024 0.000 1.133 269 V CA 1.433 63.744 62.300 0.019 0.000 1.128 269 V CB -0.158 31.714 31.823 0.082 0.000 0.757 269 V HN 0.373 nan 8.190 nan 0.000 0.469 270 T N -3.677 110.814 114.554 -0.105 0.000 3.015 270 T HA 0.430 4.756 4.350 -0.040 0.000 0.250 270 T C 1.738 176.362 174.700 -0.128 0.000 1.057 270 T CA 0.918 62.887 62.100 -0.218 0.000 1.066 270 T CB 0.431 69.088 68.868 -0.351 0.000 0.959 270 T HN 1.524 nan 8.240 nan 0.000 0.488 271 G N 1.670 110.423 108.800 -0.078 0.000 2.143 271 G HA2 -0.009 3.927 3.960 -0.040 0.000 0.249 271 G HA3 -0.009 3.927 3.960 -0.040 0.000 0.249 271 G C 0.289 175.156 174.900 -0.055 0.000 0.981 271 G CA -0.077 44.991 45.100 -0.054 0.000 0.665 271 G HN 1.168 nan 8.290 nan 0.000 0.528 272 A N 0.076 122.856 122.820 -0.066 0.000 2.498 272 A HA 0.643 4.939 4.320 -0.040 0.000 0.239 272 A C 1.548 179.109 177.584 -0.039 0.000 1.068 272 A CA 1.557 53.560 52.037 -0.058 0.000 0.766 272 A CB 0.315 19.276 19.000 -0.066 0.000 1.003 272 A HN 1.524 nan 8.150 nan 0.000 0.497 273 T N -1.091 113.442 114.554 -0.034 0.000 3.001 273 T HA 0.152 4.478 4.350 -0.040 0.000 0.251 273 T C 0.084 174.770 174.700 -0.023 0.000 1.040 273 T CA 0.120 62.205 62.100 -0.025 0.000 0.985 273 T CB -0.140 68.715 68.868 -0.022 0.000 1.011 273 T HN 0.524 nan 8.240 nan 0.000 0.509 274 D N 1.134 121.517 120.400 -0.028 0.000 2.372 274 D HA 0.230 4.847 4.640 -0.040 0.000 0.243 274 D C 1.293 177.580 176.300 -0.023 0.000 1.121 274 D CA -0.431 53.552 54.000 -0.027 0.000 0.898 274 D CB 1.225 42.003 40.800 -0.036 0.000 1.202 274 D HN 0.023 nan 8.370 nan 0.000 0.428 275 L N 0.745 121.957 121.223 -0.018 0.000 2.027 275 L HA -0.087 4.229 4.340 -0.040 0.000 0.206 275 L C 0.681 177.543 176.870 -0.014 0.000 1.074 275 L CA 1.152 55.987 54.840 -0.009 0.000 0.745 275 L CB 0.158 42.214 42.059 -0.004 0.000 0.898 275 L HN 0.292 nan 8.230 nan 0.000 0.433 276 S N -0.892 114.790 115.700 -0.030 0.000 2.543 276 S HA 0.469 4.915 4.470 -0.040 0.000 0.273 276 S C -1.377 173.175 174.600 -0.080 0.000 1.152 276 S CA -0.866 57.303 58.200 -0.053 0.000 0.910 276 S CB 1.267 64.440 63.200 -0.045 0.000 1.105 276 S HN 0.550 nan 8.310 nan 0.000 0.465 277 N N 2.231 120.863 118.700 -0.114 0.000 2.972 277 N HA 0.403 5.119 4.740 -0.040 0.000 0.262 277 N C 0.392 175.773 175.510 -0.215 0.000 1.478 277 N CA -0.981 51.986 53.050 -0.139 0.000 0.841 277 N CB 0.403 38.830 38.487 -0.100 0.000 1.512 277 N HN 0.458 nan 8.380 nan 0.000 0.548 278 K N -0.009 120.246 120.400 -0.243 0.000 2.020 278 K HA -0.139 4.157 4.320 -0.040 0.000 0.212 278 K C 1.259 177.628 176.600 -0.385 0.000 1.050 278 K CA 2.224 58.296 56.287 -0.357 0.000 0.929 278 K CB -0.447 31.840 32.500 -0.355 0.000 0.714 278 K HN 0.523 nan 8.250 nan 0.000 0.443 279 S N 1.308 116.863 115.700 -0.242 0.000 2.370 279 S HA -0.132 4.314 4.470 -0.040 0.000 0.226 279 S C 1.948 176.416 174.600 -0.221 0.000 1.033 279 S CA 1.373 59.436 58.200 -0.228 0.000 1.011 279 S CB -0.278 62.950 63.200 0.048 0.000 0.852 279 S HN 0.263 nan 8.310 nan 0.000 0.457 280 L N 0.869 121.999 121.223 -0.156 0.000 2.046 280 L HA -0.126 4.190 4.340 -0.040 0.000 0.208 280 L C 2.745 179.552 176.870 -0.104 0.000 1.077 280 L CA 1.346 56.129 54.840 -0.096 0.000 0.747 280 L CB -0.382 41.634 42.059 -0.071 0.000 0.896 280 L HN 0.232 nan 8.230 nan 0.000 0.432 281 R N -0.958 119.396 120.500 -0.243 0.000 2.090 281 R HA -0.078 4.239 4.340 -0.040 0.000 0.228 281 R C 2.233 178.361 176.300 -0.287 0.000 1.110 281 R CA 0.899 56.774 56.100 -0.376 0.000 0.973 281 R CB -0.377 29.405 30.300 -0.862 0.000 0.869 281 R HN 0.174 nan 8.270 nan 0.000 0.440 282 V N 1.616 121.293 119.914 -0.395 0.000 2.295 282 V HA -0.238 3.858 4.120 -0.040 0.000 0.246 282 V C 2.256 178.132 176.094 -0.363 0.000 1.049 282 V CA 1.743 63.748 62.300 -0.491 0.000 1.024 282 V CB -0.332 30.957 31.823 -0.889 0.000 0.648 282 V HN 0.263 nan 8.190 nan 0.000 0.447 283 I N 0.366 120.835 120.570 -0.169 0.000 2.226 283 I HA -0.218 3.928 4.170 -0.040 0.000 0.245 283 I C 2.653 178.952 176.117 0.304 0.000 1.100 283 I CA 1.400 62.782 61.300 0.136 0.000 1.374 283 I CB -0.622 37.523 38.000 0.242 0.000 1.057 283 I HN 0.289 nan 8.210 nan 0.000 0.413 284 A N 0.615 123.589 122.820 0.256 0.000 1.933 284 A HA -0.307 3.989 4.320 -0.040 0.000 0.218 284 A C 1.988 179.863 177.584 0.484 0.000 1.175 284 A CA 2.396 54.647 52.037 0.358 0.000 0.628 284 A CB -0.739 18.539 19.000 0.464 0.000 0.814 284 A HN 0.512 nan 8.150 nan 0.000 0.444 285 D N -1.815 118.916 120.400 0.552 0.000 2.123 285 D HA -0.172 4.444 4.640 -0.040 0.000 0.200 285 D C 1.733 178.357 176.300 0.539 0.000 0.976 285 D CA 1.319 55.687 54.000 0.613 0.000 0.831 285 D CB -0.149 41.026 40.800 0.625 0.000 0.974 285 D HN 0.501 nan 8.370 nan 0.000 0.469 286 H N -0.499 118.760 119.070 0.315 0.000 2.423 286 H HA 0.012 4.545 4.556 -0.038 0.000 0.297 286 H C 1.828 177.389 175.328 0.388 0.000 1.075 286 H CA 0.881 57.116 56.048 0.312 0.000 1.342 286 H CB -0.413 29.499 29.762 0.250 0.000 1.395 286 H HN 0.234 nan 8.280 nan 0.000 0.530 287 I N 0.841 121.697 120.570 0.478 0.000 2.361 287 I HA -0.204 3.942 4.170 -0.040 0.000 0.251 287 I C 2.066 178.155 176.117 -0.045 0.000 1.133 287 I CA 1.211 62.542 61.300 0.052 0.000 1.413 287 I CB -0.147 37.743 38.000 -0.183 0.000 1.073 287 I HN 0.070 nan 8.210 nan 0.000 0.424 288 R N 0.113 120.625 120.500 0.020 0.000 2.066 288 R HA -0.112 4.205 4.340 -0.040 0.000 0.232 288 R C 2.444 178.604 176.300 -0.234 0.000 1.131 288 R CA 1.804 57.806 56.100 -0.163 0.000 0.955 288 R CB -0.952 29.261 30.300 -0.144 0.000 0.851 288 R HN 0.560 nan 8.270 nan 0.000 0.432 289 S N 0.551 116.269 115.700 0.030 0.000 2.368 289 S HA -0.135 4.312 4.470 -0.040 0.000 0.224 289 S C 2.416 177.024 174.600 0.014 0.000 1.029 289 S CA 1.175 59.428 58.200 0.088 0.000 0.988 289 S CB -0.676 62.613 63.200 0.148 0.000 0.838 289 S HN 0.329 nan 8.310 nan 0.000 0.462 290 C N 2.279 121.605 119.300 0.044 0.000 2.453 290 C HA 0.236 4.673 4.460 -0.040 0.000 0.277 290 C C 3.387 178.346 174.990 -0.052 0.000 1.262 290 C CA 0.567 59.610 59.018 0.041 0.000 1.718 290 C CB -1.694 26.177 27.740 0.219 0.000 2.031 290 C HN 0.750 nan 8.230 nan 0.000 0.480 291 A N -0.220 122.510 122.820 -0.149 0.000 1.902 291 A HA -0.111 4.185 4.320 -0.040 0.000 0.217 291 A C 1.844 179.236 177.584 -0.321 0.000 1.181 291 A CA 1.544 53.411 52.037 -0.284 0.000 0.623 291 A CB -0.766 17.977 19.000 -0.429 0.000 0.818 291 A HN 0.530 nan 8.150 nan 0.000 0.443 292 F N -0.279 119.512 119.950 -0.264 0.000 2.293 292 F HA 0.044 4.547 4.527 -0.039 0.000 0.297 292 F C 2.043 177.774 175.800 -0.113 0.000 1.089 292 F CA 0.804 58.679 58.000 -0.209 0.000 1.377 292 F CB -0.233 38.577 39.000 -0.318 0.000 1.051 292 F HN 0.088 nan 8.300 nan 0.000 0.511 293 L N -0.389 120.852 121.223 0.030 0.000 2.027 293 L HA -0.224 4.092 4.340 -0.040 0.000 0.206 293 L C 2.285 179.149 176.870 -0.010 0.000 1.074 293 L CA 1.350 56.166 54.840 -0.040 0.000 0.745 293 L CB -0.596 41.377 42.059 -0.143 0.000 0.898 293 L HN 0.115 nan 8.230 nan 0.000 0.433 294 I N -0.197 120.355 120.570 -0.029 0.000 2.226 294 I HA -0.260 3.886 4.170 -0.040 0.000 0.245 294 I C 2.748 178.844 176.117 -0.035 0.000 1.100 294 I CA 1.112 62.396 61.300 -0.027 0.000 1.374 294 I CB -0.494 37.478 38.000 -0.046 0.000 1.057 294 I HN 0.185 nan 8.210 nan 0.000 0.413 295 A N 0.067 122.847 122.820 -0.067 0.000 2.019 295 A HA -0.207 4.090 4.320 -0.040 0.000 0.219 295 A C 1.748 179.332 177.584 0.001 0.000 1.164 295 A CA 1.793 53.792 52.037 -0.063 0.000 0.644 295 A CB -0.410 18.507 19.000 -0.139 0.000 0.805 295 A HN 0.324 nan 8.150 nan 0.000 0.449 296 D N -1.769 118.652 120.400 0.035 0.000 2.340 296 D HA 0.291 4.907 4.640 -0.040 0.000 0.220 296 D C 1.300 177.629 176.300 0.047 0.000 1.039 296 D CA 1.124 55.159 54.000 0.059 0.000 0.866 296 D CB 0.383 41.236 40.800 0.089 0.000 0.913 296 D HN 0.570 nan 8.370 nan 0.000 0.523 297 G N -0.275 108.545 108.800 0.033 0.000 2.192 297 G HA2 -0.239 3.697 3.960 -0.040 0.000 0.193 297 G HA3 -0.239 3.697 3.960 -0.040 0.000 0.193 297 G C 0.293 175.222 174.900 0.049 0.000 0.999 297 G CA -0.053 45.066 45.100 0.032 0.000 0.659 297 G HN 0.215 nan 8.290 nan 0.000 0.503 298 V N 3.159 123.111 119.914 0.065 0.000 2.508 298 V HA 0.585 4.681 4.120 -0.040 0.000 0.281 298 V C 0.673 176.807 176.094 0.067 0.000 1.041 298 V CA 0.129 62.486 62.300 0.094 0.000 1.016 298 V CB 1.319 33.223 31.823 0.136 0.000 0.984 298 V HN 0.314 nan 8.190 nan 0.000 0.478 299 M N 6.318 125.961 119.600 0.072 0.000 2.436 299 M HA 0.478 4.934 4.480 -0.040 0.000 0.331 299 M C -2.651 173.694 176.300 0.075 0.000 1.135 299 M CA -2.746 52.589 55.300 0.057 0.000 0.987 299 M CB 1.489 34.115 32.600 0.044 0.000 1.687 299 M HN 0.273 nan 8.290 nan 0.000 0.445 300 P HA 0.139 nan 4.420 nan 0.000 0.264 300 P C -0.574 176.783 177.300 0.095 0.000 1.193 300 P CA 0.164 63.312 63.100 0.080 0.000 0.763 300 P CB 0.516 32.251 31.700 0.058 0.000 0.810 301 S N 1.780 117.562 115.700 0.136 0.000 2.672 301 S HA 0.373 4.819 4.470 -0.040 0.000 0.271 301 S C 0.161 174.889 174.600 0.213 0.000 1.171 301 S CA -0.759 57.523 58.200 0.137 0.000 0.817 301 S CB 0.892 64.156 63.200 0.106 0.000 1.150 301 S HN 0.204 nan 8.310 nan 0.000 0.478 302 N N 1.198 119.975 118.700 0.128 0.000 2.322 302 N HA 0.212 4.928 4.740 -0.040 0.000 0.194 302 N C -0.603 174.837 175.510 -0.117 0.000 1.126 302 N CA 0.394 53.455 53.050 0.018 0.000 0.845 302 N CB 0.024 38.489 38.487 -0.037 0.000 0.976 302 N HN 0.787 nan 8.380 nan 0.000 0.475 303 E N -0.840 119.391 120.200 0.051 0.000 2.367 303 E HA 0.461 4.787 4.350 -0.040 0.000 0.273 303 E C 0.231 176.906 176.600 0.126 0.000 0.903 303 E CA -0.835 55.594 56.400 0.049 0.000 0.764 303 E CB 1.163 30.872 29.700 0.015 0.000 1.252 303 E HN -0.245 nan 8.360 nan 0.000 0.446 304 N N 0.684 119.450 118.700 0.110 0.000 1.192 304 N HA -0.309 4.407 4.740 -0.040 0.000 0.127 304 N C 1.051 176.610 175.510 0.083 0.000 0.811 304 N CA 1.719 54.812 53.050 0.071 0.000 0.897 304 N CB -0.839 37.667 38.487 0.031 0.000 1.110 304 N HN 0.739 nan 8.380 nan 0.000 0.573 305 R N 0.852 121.374 120.500 0.038 0.000 2.096 305 R HA -0.031 4.285 4.340 -0.040 0.000 0.235 305 R C 2.320 178.766 176.300 0.244 0.000 1.127 305 R CA 1.693 57.843 56.100 0.084 0.000 0.968 305 R CB -0.735 29.619 30.300 0.090 0.000 0.861 305 R HN 0.663 nan 8.270 nan 0.000 0.440 306 G N -0.108 108.806 108.800 0.190 0.000 2.422 306 G HA2 -0.310 3.626 3.960 -0.040 0.000 0.218 306 G HA3 -0.310 3.626 3.960 -0.040 0.000 0.218 306 G C 1.152 176.183 174.900 0.219 0.000 1.146 306 G CA 0.512 45.722 45.100 0.185 0.000 0.769 306 G HN 0.312 nan 8.290 nan 0.000 0.547 307 Y N 1.059 121.413 120.300 0.091 0.000 2.337 307 Y HA 0.042 4.567 4.550 -0.041 0.000 0.293 307 Y C 2.738 178.691 175.900 0.089 0.000 1.123 307 Y CA 0.531 58.681 58.100 0.084 0.000 1.201 307 Y CB -0.095 38.418 38.460 0.088 0.000 1.011 307 Y HN 0.044 nan 8.280 nan 0.000 0.545 308 V N 0.028 119.995 119.914 0.088 0.000 2.343 308 V HA -0.273 3.823 4.120 -0.040 0.000 0.247 308 V C 2.355 178.467 176.094 0.031 0.000 1.051 308 V CA 1.682 64.013 62.300 0.051 0.000 1.036 308 V CB -0.976 30.994 31.823 0.245 0.000 0.654 308 V HN 0.423 nan 8.190 nan 0.000 0.451 309 L N 0.672 121.958 121.223 0.104 0.000 2.017 309 L HA -0.160 4.156 4.340 -0.040 0.000 0.208 309 L C 2.582 179.434 176.870 -0.030 0.000 1.073 309 L CA 2.268 57.135 54.840 0.045 0.000 0.745 309 L CB -0.758 41.352 42.059 0.085 0.000 0.894 309 L HN 0.245 nan 8.230 nan 0.000 0.432 310 R N -0.770 119.704 120.500 -0.043 0.000 2.081 310 R HA -0.143 4.173 4.340 -0.040 0.000 0.235 310 R C 2.443 178.598 176.300 -0.243 0.000 1.131 310 R CA 1.462 57.502 56.100 -0.100 0.000 0.960 310 R CB -0.194 30.107 30.300 0.002 0.000 0.856 310 R HN 0.352 nan 8.270 nan 0.000 0.436 311 R N 0.131 120.419 120.500 -0.353 0.000 2.081 311 R HA -0.102 4.214 4.340 -0.040 0.000 0.235 311 R C 2.340 178.499 176.300 -0.236 0.000 1.131 311 R CA 1.857 57.739 56.100 -0.362 0.000 0.960 311 R CB -0.357 29.701 30.300 -0.403 0.000 0.856 311 R HN 0.331 nan 8.270 nan 0.000 0.436 312 I N 0.541 120.993 120.570 -0.197 0.000 2.252 312 I HA -0.256 3.891 4.170 -0.040 0.000 0.245 312 I C 2.304 178.325 176.117 -0.160 0.000 1.102 312 I CA 1.224 62.385 61.300 -0.232 0.000 1.385 312 I CB -0.298 37.535 38.000 -0.278 0.000 1.064 312 I HN 0.110 nan 8.210 nan 0.000 0.414 313 I N 0.675 121.158 120.570 -0.145 0.000 2.127 313 I HA -0.302 3.844 4.170 -0.040 0.000 0.241 313 I C 2.716 178.648 176.117 -0.308 0.000 1.075 313 I CA 1.615 62.797 61.300 -0.197 0.000 1.334 313 I CB -0.442 37.517 38.000 -0.069 0.000 1.040 313 I HN 0.160 nan 8.210 nan 0.000 0.405 314 R N 0.257 120.559 120.500 -0.330 0.000 2.148 314 R HA -0.059 4.257 4.340 -0.040 0.000 0.223 314 R C 2.413 178.559 176.300 -0.256 0.000 1.088 314 R CA 0.813 56.613 56.100 -0.500 0.000 0.985 314 R CB -0.209 29.432 30.300 -1.098 0.000 0.880 314 R HN 0.359 nan 8.270 nan 0.000 0.451 315 R N 0.231 120.643 120.500 -0.146 0.000 2.115 315 R HA -0.012 4.304 4.340 -0.040 0.000 0.230 315 R C 2.240 178.630 176.300 0.150 0.000 1.111 315 R CA 1.214 57.331 56.100 0.030 0.000 0.976 315 R CB -0.170 30.221 30.300 0.152 0.000 0.870 315 R HN 0.170 nan 8.270 nan 0.000 0.445 316 A N 0.522 123.388 122.820 0.077 0.000 1.930 316 A HA -0.075 4.221 4.320 -0.040 0.000 0.217 316 A C 2.252 179.849 177.584 0.022 0.000 1.175 316 A CA 1.065 53.077 52.037 -0.041 0.000 0.627 316 A CB -0.308 18.396 19.000 -0.494 0.000 0.815 316 A HN 0.101 nan 8.150 nan 0.000 0.443 317 V N 0.222 120.094 119.914 -0.070 0.000 2.427 317 V HA -0.194 3.902 4.120 -0.040 0.000 0.248 317 V C 2.693 178.929 176.094 0.237 0.000 1.051 317 V CA 1.934 64.340 62.300 0.176 0.000 1.048 317 V CB -0.830 31.091 31.823 0.164 0.000 0.666 317 V HN 0.538 nan 8.190 nan 0.000 0.456 318 R N -0.348 120.230 120.500 0.129 0.000 2.081 318 R HA -0.154 4.162 4.340 -0.040 0.000 0.235 318 R C 2.258 178.516 176.300 -0.069 0.000 1.131 318 R CA 1.704 57.803 56.100 -0.002 0.000 0.960 318 R CB -0.621 29.610 30.300 -0.115 0.000 0.856 318 R HN 0.583 nan 8.270 nan 0.000 0.436 319 H N -1.243 117.834 119.070 0.012 0.000 2.457 319 H HA -0.023 4.509 4.556 -0.040 0.000 0.294 319 H C 1.815 177.102 175.328 -0.068 0.000 1.064 319 H CA 1.313 57.340 56.048 -0.035 0.000 1.330 319 H CB -0.091 29.630 29.762 -0.068 0.000 1.395 319 H HN 0.395 nan 8.280 nan 0.000 0.541 320 G N 0.992 109.834 108.800 0.070 0.000 2.408 320 G HA2 -0.288 3.648 3.960 -0.040 0.000 0.217 320 G HA3 -0.288 3.648 3.960 -0.040 0.000 0.217 320 G C 1.716 176.487 174.900 -0.216 0.000 1.150 320 G CA 0.560 45.461 45.100 -0.331 0.000 0.776 320 G HN 0.382 nan 8.290 nan 0.000 0.542 321 N N 0.236 118.908 118.700 -0.047 0.000 2.166 321 N HA -0.092 4.624 4.740 -0.040 0.000 0.186 321 N C 2.200 177.673 175.510 -0.061 0.000 1.019 321 N CA 0.921 53.945 53.050 -0.043 0.000 0.856 321 N CB -0.237 38.241 38.487 -0.015 0.000 0.993 321 N HN 0.130 nan 8.380 nan 0.000 0.426 322 M N 0.757 120.319 119.600 -0.062 0.000 2.149 322 M HA -0.102 4.354 4.480 -0.040 0.000 0.261 322 M C 2.060 178.327 176.300 -0.056 0.000 1.064 322 M CA 0.945 56.212 55.300 -0.054 0.000 1.102 322 M CB -0.652 31.923 32.600 -0.042 0.000 1.369 322 M HN 0.203 nan 8.290 nan 0.000 0.408 323 L N -1.115 120.059 121.223 -0.082 0.000 2.395 323 L HA 0.035 4.352 4.340 -0.040 0.000 0.218 323 L C 1.200 178.009 176.870 -0.101 0.000 1.130 323 L CA 0.573 55.354 54.840 -0.098 0.000 0.826 323 L CB -0.437 41.538 42.059 -0.140 0.000 0.941 323 L HN 0.589 nan 8.230 nan 0.000 0.451 324 G N 0.177 108.916 108.800 -0.102 0.000 2.167 324 G HA2 -0.154 3.782 3.960 -0.040 0.000 0.194 324 G HA3 -0.154 3.782 3.960 -0.040 0.000 0.194 324 G C 0.233 175.077 174.900 -0.093 0.000 1.027 324 G CA -0.231 44.821 45.100 -0.079 0.000 0.717 324 G HN 0.425 nan 8.290 nan 0.000 0.501 325 A N -0.332 122.401 122.820 -0.145 0.000 2.524 325 A HA 0.621 4.918 4.320 -0.040 0.000 0.250 325 A C 1.246 178.814 177.584 -0.027 0.000 1.078 325 A CA 1.174 53.126 52.037 -0.141 0.000 0.761 325 A CB 0.300 19.117 19.000 -0.304 0.000 1.012 325 A HN 0.517 nan 8.150 nan 0.000 0.500 326 K N 0.901 121.303 120.400 0.003 0.000 2.276 326 K HA 0.061 4.358 4.320 -0.040 0.000 0.198 326 K C 0.515 177.154 176.600 0.065 0.000 1.052 326 K CA 1.182 57.485 56.287 0.027 0.000 0.984 326 K CB 0.245 32.755 32.500 0.017 0.000 0.836 326 K HN 0.940 nan 8.250 nan 0.000 0.490 327 E N 0.113 120.374 120.200 0.101 0.000 2.423 327 E HA 0.270 4.596 4.350 -0.040 0.000 0.269 327 E C -1.040 175.702 176.600 0.236 0.000 0.948 327 E CA -0.998 55.487 56.400 0.141 0.000 0.802 327 E CB 0.905 30.676 29.700 0.118 0.000 1.339 327 E HN -0.253 nan 8.360 nan 0.000 0.445 328 T N 1.541 116.240 114.554 0.243 0.000 2.866 328 T HA 0.041 4.367 4.350 -0.040 0.000 0.293 328 T C 0.079 174.981 174.700 0.337 0.000 1.005 328 T CA 0.550 62.834 62.100 0.307 0.000 1.162 328 T CB -0.291 68.765 68.868 0.313 0.000 0.968 328 T HN 0.530 nan 8.240 nan 0.000 0.530 329 F N 0.823 120.872 119.950 0.166 0.000 2.658 329 F HA 0.385 4.888 4.527 -0.039 0.000 0.293 329 F C 1.505 177.330 175.800 0.042 0.000 0.986 329 F CA -0.553 57.471 58.000 0.040 0.000 1.182 329 F CB -0.389 38.650 39.000 0.066 0.000 0.965 329 F HN 0.449 nan 8.300 nan 0.000 0.659 330 F N 2.537 121.857 119.950 -1.050 0.000 2.126 330 F HA -0.163 4.339 4.527 -0.041 0.000 0.299 330 F C 2.561 178.201 175.800 -0.267 0.000 1.096 330 F CA 1.876 59.422 58.000 -0.756 0.000 1.255 330 F CB -0.956 37.626 39.000 -0.696 0.000 0.997 330 F HN 0.290 nan 8.300 nan 0.000 0.479 331 Y N -0.355 119.827 120.300 -0.196 0.000 2.421 331 Y HA 0.006 4.532 4.550 -0.041 0.000 0.292 331 Y C 1.768 177.568 175.900 -0.167 0.000 1.136 331 Y CA 1.026 59.004 58.100 -0.203 0.000 1.255 331 Y CB -1.244 37.154 38.460 -0.104 0.000 0.991 331 Y HN -0.041 nan 8.280 nan 0.000 0.552 332 K N 0.776 120.684 120.400 -0.820 0.000 2.504 332 K HA 0.091 4.387 4.320 -0.040 0.000 0.195 332 K C 1.196 177.623 176.600 -0.288 0.000 1.036 332 K CA 0.654 56.584 56.287 -0.594 0.000 0.984 332 K CB -0.040 32.144 32.500 -0.526 0.000 0.788 332 K HN 0.456 nan 8.250 nan 0.000 0.488 333 L N 0.001 121.056 121.223 -0.280 0.000 2.585 333 L HA -0.006 4.310 4.340 -0.040 0.000 0.226 333 L C 1.797 178.525 176.870 -0.237 0.000 1.113 333 L CA -0.056 54.655 54.840 -0.215 0.000 0.876 333 L CB 0.114 42.050 42.059 -0.206 0.000 1.072 333 L HN -0.089 nan 8.230 nan 0.000 0.468 334 V N 0.458 120.217 119.914 -0.257 0.000 2.295 334 V HA -0.190 3.906 4.120 -0.040 0.000 0.246 334 V C 2.630 178.611 176.094 -0.189 0.000 1.049 334 V CA 2.127 64.282 62.300 -0.242 0.000 1.024 334 V CB -1.165 30.533 31.823 -0.208 0.000 0.648 334 V HN 0.555 nan 8.190 nan 0.000 0.447 335 G N 0.760 109.473 108.800 -0.145 0.000 2.511 335 G HA2 -0.211 3.725 3.960 -0.040 0.000 0.216 335 G HA3 -0.211 3.725 3.960 -0.040 0.000 0.216 335 G C -0.134 174.703 174.900 -0.106 0.000 1.218 335 G CA 1.279 46.312 45.100 -0.111 0.000 0.788 335 G HN 0.508 nan 8.290 nan 0.000 0.560 336 P HA -0.109 nan 4.420 nan 0.000 0.216 336 P C 2.024 179.263 177.300 -0.101 0.000 1.153 336 P CA 0.722 63.770 63.100 -0.087 0.000 0.858 336 P CB -0.124 31.529 31.700 -0.077 0.000 0.789 337 L N -0.697 120.447 121.223 -0.132 0.000 2.017 337 L HA -0.127 4.189 4.340 -0.040 0.000 0.208 337 L C 2.212 179.008 176.870 -0.122 0.000 1.073 337 L CA 1.721 56.475 54.840 -0.143 0.000 0.745 337 L CB -1.271 40.670 42.059 -0.196 0.000 0.894 337 L HN -0.130 nan 8.230 nan 0.000 0.432 338 I N -0.194 120.291 120.570 -0.142 0.000 2.264 338 I HA -0.305 3.841 4.170 -0.040 0.000 0.248 338 I C 2.159 178.236 176.117 -0.066 0.000 1.111 338 I CA 1.687 62.918 61.300 -0.114 0.000 1.382 338 I CB -0.456 37.470 38.000 -0.124 0.000 1.060 338 I HN 0.375 nan 8.210 nan 0.000 0.418 339 D N 0.303 120.662 120.400 -0.068 0.000 2.144 339 D HA -0.128 4.488 4.640 -0.040 0.000 0.200 339 D C 2.112 178.385 176.300 -0.045 0.000 0.978 339 D CA 1.425 55.395 54.000 -0.050 0.000 0.833 339 D CB 0.131 40.901 40.800 -0.049 0.000 0.961 339 D HN 0.273 nan 8.370 nan 0.000 0.470 340 V N -1.828 118.050 119.914 -0.059 0.000 2.951 340 V HA 0.022 4.118 4.120 -0.040 0.000 0.255 340 V C 1.961 178.023 176.094 -0.053 0.000 1.088 340 V CA 0.565 62.825 62.300 -0.066 0.000 1.109 340 V CB -0.285 31.475 31.823 -0.105 0.000 0.724 340 V HN 0.049 nan 8.190 nan 0.000 0.471 341 M N 0.697 120.282 119.600 -0.026 0.000 2.447 341 M HA 0.297 4.753 4.480 -0.040 0.000 0.264 341 M C 1.807 178.120 176.300 0.023 0.000 1.095 341 M CA 1.151 56.463 55.300 0.019 0.000 1.125 341 M CB -1.070 31.603 32.600 0.121 0.000 1.389 341 M HN 0.672 nan 8.290 nan 0.000 0.459 342 G N 1.441 110.246 108.800 0.009 0.000 2.596 342 G HA2 -0.394 3.542 3.960 -0.040 0.000 0.304 342 G HA3 -0.394 3.542 3.960 -0.040 0.000 0.304 342 G C 0.964 175.879 174.900 0.025 0.000 1.189 342 G CA 1.635 46.741 45.100 0.010 0.000 0.986 342 G HN 0.500 nan 8.290 nan 0.000 0.548 343 S N 0.507 116.223 115.700 0.026 0.000 2.453 343 S HA 0.355 4.802 4.470 -0.040 0.000 0.231 343 S C 2.392 177.024 174.600 0.053 0.000 1.005 343 S CA 1.594 59.814 58.200 0.033 0.000 0.949 343 S CB -0.147 63.069 63.200 0.027 0.000 0.774 343 S HN 1.985 nan 8.310 nan 0.000 0.510 344 A N 0.983 123.840 122.820 0.062 0.000 2.208 344 A HA 0.518 4.814 4.320 -0.040 0.000 0.209 344 A C 1.741 179.449 177.584 0.207 0.000 1.161 344 A CA 0.541 52.630 52.037 0.087 0.000 0.782 344 A CB -0.621 18.401 19.000 0.037 0.000 0.816 344 A HN 0.632 nan 8.150 nan 0.000 0.477 345 G N -0.933 107.978 108.800 0.186 0.000 3.899 345 G HA2 0.322 4.258 3.960 -0.040 0.000 0.293 345 G HA3 0.322 4.258 3.960 -0.040 0.000 0.293 345 G C 0.605 175.541 174.900 0.060 0.000 1.054 345 G CA 0.021 45.247 45.100 0.209 0.000 0.846 345 G HN 0.501 nan 8.290 nan 0.000 0.525 346 E N 0.318 120.563 120.200 0.074 0.000 2.190 346 E HA -0.050 4.276 4.350 -0.040 0.000 0.191 346 E C 1.170 177.780 176.600 0.017 0.000 0.978 346 E CA 0.329 56.745 56.400 0.027 0.000 0.839 346 E CB 0.261 29.980 29.700 0.031 0.000 0.787 346 E HN 0.158 nan 8.360 nan 0.000 0.473 347 D N 0.951 121.385 120.400 0.056 0.000 2.218 347 D HA -0.131 4.486 4.640 -0.040 0.000 0.204 347 D C 1.852 178.132 176.300 -0.034 0.000 0.976 347 D CA 0.567 54.591 54.000 0.040 0.000 0.853 347 D CB 0.055 40.916 40.800 0.101 0.000 0.939 347 D HN 0.102 nan 8.370 nan 0.000 0.481 348 L N 0.839 121.993 121.223 -0.115 0.000 2.102 348 L HA 0.026 4.342 4.340 -0.040 0.000 0.202 348 L C 1.950 178.702 176.870 -0.196 0.000 1.076 348 L CA 1.590 56.259 54.840 -0.286 0.000 0.761 348 L CB -0.402 41.263 42.059 -0.656 0.000 0.921 348 L HN -0.227 nan 8.230 nan 0.000 0.444 349 K N -0.542 119.772 120.400 -0.142 0.000 2.152 349 K HA -0.225 4.071 4.320 -0.040 0.000 0.206 349 K C 2.358 178.913 176.600 -0.075 0.000 1.048 349 K CA 1.269 57.494 56.287 -0.103 0.000 0.933 349 K CB -0.116 32.342 32.500 -0.071 0.000 0.721 349 K HN 0.241 nan 8.250 nan 0.000 0.447 350 R N 0.417 120.881 120.500 -0.060 0.000 2.139 350 R HA -0.135 4.181 4.340 -0.040 0.000 0.243 350 R C 0.800 177.071 176.300 -0.048 0.000 1.145 350 R CA 1.894 57.969 56.100 -0.042 0.000 0.976 350 R CB 0.135 30.419 30.300 -0.027 0.000 0.866 350 R HN 0.415 nan 8.270 nan 0.000 0.449 351 Q N -0.985 118.774 119.800 -0.069 0.000 2.158 351 Q HA 0.048 4.364 4.340 -0.040 0.000 0.306 351 Q C 0.567 176.515 176.000 -0.087 0.000 0.878 351 Q CA -0.207 55.555 55.803 -0.068 0.000 1.136 351 Q CB 0.922 29.623 28.738 -0.061 0.000 1.253 351 Q HN 0.258 nan 8.270 nan 0.000 0.441 352 Q N 1.763 121.509 119.800 -0.090 0.000 2.014 352 Q HA -0.254 4.062 4.340 -0.040 0.000 0.207 352 Q C 1.866 177.823 176.000 -0.071 0.000 0.993 352 Q CA 2.709 58.454 55.803 -0.097 0.000 0.850 352 Q CB -0.123 28.565 28.738 -0.083 0.000 0.916 352 Q HN 0.581 nan 8.270 nan 0.000 0.417 353 A N 0.496 123.285 122.820 -0.051 0.000 1.908 353 A HA -0.262 4.034 4.320 -0.040 0.000 0.218 353 A C 2.090 179.646 177.584 -0.046 0.000 1.181 353 A CA 1.728 53.741 52.037 -0.039 0.000 0.627 353 A CB -0.812 18.169 19.000 -0.032 0.000 0.818 353 A HN 0.530 nan 8.150 nan 0.000 0.445 354 Q N -0.194 119.576 119.800 -0.049 0.000 2.050 354 Q HA -0.120 4.196 4.340 -0.040 0.000 0.202 354 Q C 2.268 178.235 176.000 -0.055 0.000 0.980 354 Q CA 1.979 57.754 55.803 -0.048 0.000 0.840 354 Q CB -0.415 28.297 28.738 -0.043 0.000 0.898 354 Q HN 0.451 nan 8.270 nan 0.000 0.424 355 V N 1.237 121.108 119.914 -0.072 0.000 2.343 355 V HA -0.242 3.854 4.120 -0.040 0.000 0.247 355 V C 2.152 178.204 176.094 -0.071 0.000 1.051 355 V CA 1.955 64.203 62.300 -0.087 0.000 1.036 355 V CB -0.508 31.230 31.823 -0.142 0.000 0.654 355 V HN 0.383 nan 8.190 nan 0.000 0.451 356 E N -0.358 119.809 120.200 -0.054 0.000 2.077 356 E HA -0.300 4.026 4.350 -0.040 0.000 0.193 356 E C 2.282 178.847 176.600 -0.058 0.000 0.989 356 E CA 1.449 57.850 56.400 0.001 0.000 0.800 356 E CB -0.135 29.598 29.700 0.054 0.000 0.746 356 E HN 0.481 nan 8.360 nan 0.000 0.452 357 Q N 0.652 120.401 119.800 -0.084 0.000 2.079 357 Q HA -0.107 4.209 4.340 -0.040 0.000 0.200 357 Q C 2.067 178.016 176.000 -0.085 0.000 0.974 357 Q CA 1.109 56.843 55.803 -0.116 0.000 0.840 357 Q CB -0.133 28.554 28.738 -0.086 0.000 0.898 357 Q HN 0.110 nan 8.270 nan 0.000 0.430 358 V N 0.406 120.291 119.914 -0.049 0.000 2.295 358 V HA -0.263 3.833 4.120 -0.040 0.000 0.246 358 V C 2.289 178.383 176.094 -0.001 0.000 1.049 358 V CA 1.775 64.061 62.300 -0.022 0.000 1.024 358 V CB -0.583 31.232 31.823 -0.014 0.000 0.648 358 V HN 0.362 nan 8.190 nan 0.000 0.447 359 L N -0.417 120.812 121.223 0.010 0.000 2.093 359 L HA -0.180 4.137 4.340 -0.040 0.000 0.208 359 L C 2.579 179.492 176.870 0.073 0.000 1.085 359 L CA 1.755 56.643 54.840 0.079 0.000 0.755 359 L CB -0.579 41.529 42.059 0.081 0.000 0.904 359 L HN 0.306 nan 8.230 nan 0.000 0.435 360 K N -0.170 120.206 120.400 -0.040 0.000 2.002 360 K HA -0.174 4.122 4.320 -0.040 0.000 0.209 360 K C 2.043 178.597 176.600 -0.077 0.000 1.048 360 K CA 1.995 58.178 56.287 -0.174 0.000 0.930 360 K CB -0.078 32.075 32.500 -0.578 0.000 0.714 360 K HN 0.175 nan 8.250 nan 0.000 0.438 361 T N 0.764 115.277 114.554 -0.068 0.000 2.720 361 T HA -0.172 4.154 4.350 -0.040 0.000 0.268 361 T C 1.640 176.353 174.700 0.021 0.000 1.037 361 T CA 1.797 63.882 62.100 -0.025 0.000 1.144 361 T CB -0.254 68.600 68.868 -0.024 0.000 0.864 361 T HN 0.363 nan 8.240 nan 0.000 0.444 362 E N 1.238 121.460 120.200 0.036 0.000 2.072 362 E HA -0.131 4.195 4.350 -0.040 0.000 0.191 362 E C 2.131 178.790 176.600 0.099 0.000 0.985 362 E CA 1.440 57.877 56.400 0.060 0.000 0.801 362 E CB -0.182 29.549 29.700 0.052 0.000 0.750 362 E HN 0.630 nan 8.360 nan 0.000 0.452 363 E N 0.092 120.352 120.200 0.100 0.000 2.072 363 E HA -0.218 4.108 4.350 -0.040 0.000 0.191 363 E C 1.857 178.542 176.600 0.141 0.000 0.985 363 E CA 1.244 57.724 56.400 0.132 0.000 0.801 363 E CB -0.059 29.701 29.700 0.099 0.000 0.750 363 E HN 0.360 nan 8.360 nan 0.000 0.452 364 E N 0.097 120.354 120.200 0.093 0.000 2.110 364 E HA -0.268 4.058 4.350 -0.040 0.000 0.193 364 E C 2.113 178.764 176.600 0.085 0.000 0.988 364 E CA 1.307 57.751 56.400 0.074 0.000 0.804 364 E CB -0.063 29.658 29.700 0.035 0.000 0.745 364 E HN 0.202 nan 8.360 nan 0.000 0.458 365 Q N 0.387 120.248 119.800 0.102 0.000 2.050 365 Q HA -0.188 4.128 4.340 -0.040 0.000 0.202 365 Q C 1.773 177.886 176.000 0.189 0.000 0.980 365 Q CA 1.417 57.290 55.803 0.117 0.000 0.840 365 Q CB -0.364 28.438 28.738 0.107 0.000 0.898 365 Q HN 0.287 nan 8.270 nan 0.000 0.424 366 F N 0.286 120.262 119.950 0.043 0.000 2.325 366 F HA 0.232 4.736 4.527 -0.038 0.000 0.299 366 F C 1.843 177.691 175.800 0.081 0.000 1.090 366 F CA 0.792 58.827 58.000 0.058 0.000 1.392 366 F CB -0.622 38.392 39.000 0.023 0.000 1.053 366 F HN 0.180 nan 8.300 nan 0.000 0.521 367 A N 0.461 123.290 122.820 0.015 0.000 2.067 367 A HA -0.133 4.163 4.320 -0.040 0.000 0.219 367 A C 2.306 179.861 177.584 -0.049 0.000 1.158 367 A CA 1.055 53.056 52.037 -0.060 0.000 0.661 367 A CB -0.642 18.377 19.000 0.031 0.000 0.801 367 A HN 0.422 nan 8.150 nan 0.000 0.452 368 R N -0.546 119.951 120.500 -0.004 0.000 2.105 368 R HA -0.109 4.207 4.340 -0.040 0.000 0.239 368 R C 1.918 178.229 176.300 0.018 0.000 1.135 368 R CA 1.902 58.010 56.100 0.014 0.000 0.967 368 R CB -0.384 29.935 30.300 0.031 0.000 0.861 368 R HN 0.714 nan 8.270 nan 0.000 0.442 369 T N -2.533 112.028 114.554 0.013 0.000 2.975 369 T HA 0.110 4.436 4.350 -0.040 0.000 0.257 369 T C 1.553 176.315 174.700 0.103 0.000 1.003 369 T CA -0.354 61.827 62.100 0.135 0.000 0.932 369 T CB 0.105 69.114 68.868 0.235 0.000 1.087 369 T HN -0.002 nan 8.240 nan 0.000 0.512 370 L N 2.272 123.387 121.223 -0.180 0.000 1.956 370 L HA -0.058 4.258 4.340 -0.040 0.000 0.216 370 L C 2.347 179.214 176.870 -0.005 0.000 1.073 370 L CA 2.091 56.777 54.840 -0.257 0.000 0.762 370 L CB -0.827 40.893 42.059 -0.565 0.000 0.889 370 L HN 0.284 nan 8.230 nan 0.000 0.433 371 E N -0.954 119.221 120.200 -0.042 0.000 2.106 371 E HA -0.209 4.118 4.350 -0.040 0.000 0.192 371 E C 2.261 178.834 176.600 -0.046 0.000 0.984 371 E CA 1.166 57.551 56.400 -0.025 0.000 0.806 371 E CB -0.104 29.583 29.700 -0.022 0.000 0.750 371 E HN 0.488 nan 8.360 nan 0.000 0.458 372 R N -0.072 120.407 120.500 -0.035 0.000 2.115 372 R HA -0.062 4.254 4.340 -0.040 0.000 0.230 372 R C 2.404 178.492 176.300 -0.355 0.000 1.111 372 R CA 0.999 57.060 56.100 -0.065 0.000 0.976 372 R CB -0.255 30.107 30.300 0.102 0.000 0.870 372 R HN 0.161 nan 8.270 nan 0.000 0.445 373 G N 0.913 109.402 108.800 -0.518 0.000 2.403 373 G HA2 -0.176 3.760 3.960 -0.040 0.000 0.216 373 G HA3 -0.176 3.760 3.960 -0.040 0.000 0.216 373 G C 1.412 175.944 174.900 -0.614 0.000 1.154 373 G CA 0.200 44.608 45.100 -1.154 0.000 0.784 373 G HN 0.113 nan 8.290 nan 0.000 0.538 374 L N 0.592 121.731 121.223 -0.140 0.000 2.141 374 L HA 0.003 4.319 4.340 -0.040 0.000 0.209 374 L C 3.336 180.150 176.870 -0.093 0.000 1.094 374 L CA 0.831 55.664 54.840 -0.012 0.000 0.763 374 L CB -0.291 41.801 42.059 0.054 0.000 0.908 374 L HN 0.309 nan 8.230 nan 0.000 0.437 375 A N 0.055 122.796 122.820 -0.131 0.000 1.930 375 A HA -0.196 4.101 4.320 -0.040 0.000 0.217 375 A C 2.186 179.691 177.584 -0.132 0.000 1.175 375 A CA 1.389 53.363 52.037 -0.106 0.000 0.627 375 A CB -0.544 18.405 19.000 -0.085 0.000 0.815 375 A HN 0.319 nan 8.150 nan 0.000 0.443 376 L N -0.715 120.370 121.223 -0.230 0.000 2.056 376 L HA -0.087 4.229 4.340 -0.040 0.000 0.207 376 L C 2.184 178.957 176.870 -0.162 0.000 1.078 376 L CA 1.936 56.645 54.840 -0.217 0.000 0.749 376 L CB -0.604 41.237 42.059 -0.363 0.000 0.901 376 L HN 0.317 nan 8.230 nan 0.000 0.433 377 L N -0.330 120.781 121.223 -0.188 0.000 2.083 377 L HA -0.194 4.123 4.340 -0.040 0.000 0.209 377 L C 1.979 178.820 176.870 -0.048 0.000 1.083 377 L CA 1.856 56.639 54.840 -0.096 0.000 0.752 377 L CB -1.045 40.982 42.059 -0.053 0.000 0.899 377 L HN 0.313 nan 8.230 nan 0.000 0.433 378 D N -0.340 120.030 120.400 -0.050 0.000 2.144 378 D HA -0.193 4.423 4.640 -0.040 0.000 0.200 378 D C 2.083 178.367 176.300 -0.026 0.000 0.978 378 D CA 1.507 55.490 54.000 -0.030 0.000 0.833 378 D CB 0.010 40.792 40.800 -0.029 0.000 0.961 378 D HN 0.725 nan 8.370 nan 0.000 0.470 379 E N 0.484 120.662 120.200 -0.036 0.000 2.285 379 E HA -0.084 4.242 4.350 -0.040 0.000 0.194 379 E C 1.462 178.052 176.600 -0.016 0.000 0.997 379 E CA 0.641 57.026 56.400 -0.025 0.000 0.845 379 E CB -0.046 29.637 29.700 -0.027 0.000 0.782 379 E HN 0.093 nan 8.360 nan 0.000 0.491 380 E N 1.026 121.214 120.200 -0.020 0.000 2.158 380 E HA 0.001 4.328 4.350 -0.040 0.000 0.191 380 E C 2.199 178.800 176.600 0.001 0.000 0.982 380 E CA 0.474 56.871 56.400 -0.006 0.000 0.823 380 E CB 0.036 29.733 29.700 -0.004 0.000 0.766 380 E HN 0.388 nan 8.360 nan 0.000 0.468 381 L N 0.385 121.607 121.223 -0.002 0.000 2.217 381 L HA -0.023 4.294 4.340 -0.040 0.000 0.211 381 L C 2.356 179.227 176.870 0.002 0.000 1.107 381 L CA 0.772 55.614 54.840 0.003 0.000 0.783 381 L CB -0.330 41.731 42.059 0.003 0.000 0.919 381 L HN 0.023 nan 8.230 nan 0.000 0.442 382 A N 0.784 123.602 122.820 -0.002 0.000 2.066 382 A HA -0.145 4.152 4.320 -0.040 0.000 0.218 382 A C 1.903 179.487 177.584 0.000 0.000 1.157 382 A CA 1.253 53.288 52.037 -0.002 0.000 0.670 382 A CB -0.226 18.771 19.000 -0.005 0.000 0.804 382 A HN 0.513 nan 8.150 nan 0.000 0.453 383 K N -0.965 119.436 120.400 0.002 0.000 2.478 383 K HA 0.370 4.666 4.320 -0.040 0.000 0.205 383 K C -0.386 176.218 176.600 0.007 0.000 1.033 383 K CA -0.499 55.791 56.287 0.004 0.000 1.091 383 K CB -0.120 32.383 32.500 0.004 0.000 0.844 383 K HN 0.201 nan 8.250 nan 0.000 0.507 384 L N 3.110 124.338 121.223 0.008 0.000 2.278 384 L HA 0.172 4.488 4.340 -0.040 0.000 0.287 384 L C -0.382 176.493 176.870 0.009 0.000 1.072 384 L CA -0.012 54.834 54.840 0.011 0.000 0.819 384 L CB 1.166 43.233 42.059 0.013 0.000 1.176 384 L HN 0.319 nan 8.230 nan 0.000 0.435 385 S N 3.873 119.579 115.700 0.009 0.000 2.422 385 S HA 0.915 5.361 4.470 -0.040 0.000 0.298 385 S C 0.257 174.862 174.600 0.009 0.000 1.118 385 S CA 0.073 58.277 58.200 0.008 0.000 1.083 385 S CB 0.830 64.035 63.200 0.007 0.000 0.971 385 S HN 1.503 nan 8.310 nan 0.000 0.478 386 G N 2.929 111.733 108.800 0.007 0.000 2.362 386 G HA2 0.026 3.963 3.960 -0.040 0.000 0.517 386 G HA3 0.026 3.963 3.960 -0.040 0.000 0.517 386 G C -0.638 174.267 174.900 0.007 0.000 1.256 386 G CA -0.037 45.067 45.100 0.007 0.000 1.027 386 G HN 0.894 nan 8.290 nan 0.000 0.491 387 D N -1.096 119.308 120.400 0.007 0.000 2.479 387 D HA 0.338 4.954 4.640 -0.040 0.000 0.218 387 D C 0.555 176.861 176.300 0.010 0.000 1.177 387 D CA 0.609 54.612 54.000 0.006 0.000 0.830 387 D CB 0.495 41.296 40.800 0.002 0.000 1.014 387 D HN 0.550 nan 8.370 nan 0.000 0.503 388 T N 1.054 115.617 114.554 0.014 0.000 2.881 388 T HA 0.357 4.683 4.350 -0.040 0.000 0.291 388 T C -0.550 174.166 174.700 0.028 0.000 0.990 388 T CA -0.700 61.412 62.100 0.020 0.000 0.976 388 T CB 2.027 70.907 68.868 0.020 0.000 0.970 388 T HN 0.027 nan 8.240 nan 0.000 0.438 389 L N 4.999 126.242 121.223 0.034 0.000 2.410 389 L HA 0.303 4.619 4.340 -0.040 0.000 0.273 389 L C 0.481 177.388 176.870 0.061 0.000 1.152 389 L CA -0.135 54.732 54.840 0.045 0.000 0.855 389 L CB 0.303 42.392 42.059 0.049 0.000 1.129 389 L HN 0.666 nan 8.230 nan 0.000 0.463 390 D N 3.023 123.462 120.400 0.066 0.000 2.360 390 D HA 0.072 4.688 4.640 -0.040 0.000 0.242 390 D C 0.974 177.346 176.300 0.121 0.000 1.184 390 D CA 0.140 54.186 54.000 0.077 0.000 0.930 390 D CB 1.084 41.922 40.800 0.063 0.000 1.161 390 D HN 0.635 nan 8.370 nan 0.000 0.447 391 G N 0.119 108.997 108.800 0.129 0.000 2.422 391 G HA2 -0.305 3.631 3.960 -0.040 0.000 0.218 391 G HA3 -0.305 3.631 3.960 -0.040 0.000 0.218 391 G C 1.234 176.275 174.900 0.235 0.000 1.140 391 G CA 0.838 46.057 45.100 0.198 0.000 0.775 391 G HN 0.751 nan 8.290 nan 0.000 0.545 392 E N 0.119 120.416 120.200 0.162 0.000 2.051 392 E HA -0.148 4.178 4.350 -0.040 0.000 0.192 392 E C 2.441 179.196 176.600 0.259 0.000 0.991 392 E CA 1.612 58.128 56.400 0.193 0.000 0.799 392 E CB -0.201 29.570 29.700 0.117 0.000 0.748 392 E HN 0.357 nan 8.360 nan 0.000 0.449 393 T N 0.589 115.258 114.554 0.191 0.000 2.746 393 T HA -0.109 4.217 4.350 -0.040 0.000 0.267 393 T C 1.877 176.705 174.700 0.212 0.000 1.039 393 T CA 1.317 63.513 62.100 0.160 0.000 1.142 393 T CB -0.310 68.618 68.868 0.100 0.000 0.866 393 T HN 0.353 nan 8.240 nan 0.000 0.444 394 A N 0.955 123.944 122.820 0.283 0.000 1.930 394 A HA 0.002 4.298 4.320 -0.040 0.000 0.217 394 A C 2.005 179.969 177.584 0.635 0.000 1.175 394 A CA 1.211 53.471 52.037 0.372 0.000 0.627 394 A CB -0.898 18.304 19.000 0.336 0.000 0.815 394 A HN 0.494 nan 8.150 nan 0.000 0.443 395 F N 0.706 120.937 119.950 0.468 0.000 2.146 395 F HA -0.103 4.399 4.527 -0.040 0.000 0.298 395 F C 2.214 178.207 175.800 0.321 0.000 1.096 395 F CA 1.905 60.096 58.000 0.318 0.000 1.275 395 F CB -0.168 38.849 39.000 0.028 0.000 1.008 395 F HN 0.199 nan 8.300 nan 0.000 0.480 396 R N 1.001 121.610 120.500 0.183 0.000 2.073 396 R HA -0.109 4.207 4.340 -0.040 0.000 0.234 396 R C 2.138 178.502 176.300 0.107 0.000 1.134 396 R CA 1.979 58.114 56.100 0.057 0.000 0.952 396 R CB -1.190 29.197 30.300 0.145 0.000 0.850 396 R HN 0.474 nan 8.270 nan 0.000 0.433 397 L N -0.485 120.831 121.223 0.155 0.000 2.131 397 L HA -0.174 4.142 4.340 -0.040 0.000 0.210 397 L C 2.191 179.218 176.870 0.262 0.000 1.092 397 L CA 1.483 56.371 54.840 0.080 0.000 0.759 397 L CB -0.534 41.458 42.059 -0.112 0.000 0.903 397 L HN 0.263 nan 8.230 nan 0.000 0.435 398 Y N 0.636 121.058 120.300 0.204 0.000 2.176 398 Y HA -0.237 4.288 4.550 -0.040 0.000 0.291 398 Y C 2.317 178.235 175.900 0.031 0.000 1.122 398 Y CA 1.828 60.072 58.100 0.239 0.000 1.128 398 Y CB -0.206 38.497 38.460 0.404 0.000 1.005 398 Y HN 0.132 nan 8.280 nan 0.000 0.509 399 D N -0.869 119.350 120.400 -0.301 0.000 2.117 399 D HA -0.144 4.472 4.640 -0.040 0.000 0.197 399 D C 1.830 177.912 176.300 -0.363 0.000 0.987 399 D CA 2.152 55.851 54.000 -0.502 0.000 0.829 399 D CB -0.091 40.254 40.800 -0.757 0.000 0.961 399 D HN 0.432 nan 8.370 nan 0.000 0.460 400 T N -1.738 112.633 114.554 -0.304 0.000 2.983 400 T HA 0.019 4.345 4.350 -0.040 0.000 0.250 400 T C 1.009 175.420 174.700 -0.481 0.000 1.037 400 T CA 0.538 62.369 62.100 -0.449 0.000 1.142 400 T CB -0.135 68.331 68.868 -0.670 0.000 0.876 400 T HN 0.190 nan 8.240 nan 0.000 0.455 401 Y N 0.443 120.703 120.300 -0.066 0.000 2.449 401 Y HA 0.443 4.969 4.550 -0.040 0.000 0.254 401 Y C 1.783 177.898 175.900 0.360 0.000 1.140 401 Y CA -0.294 57.837 58.100 0.052 0.000 1.272 401 Y CB 0.258 38.604 38.460 -0.190 0.000 1.114 401 Y HN 0.291 nan 8.280 nan 0.000 0.525 402 G N 0.300 109.300 108.800 0.333 0.000 2.160 402 G HA2 -0.305 3.632 3.960 -0.040 0.000 0.251 402 G HA3 -0.305 3.632 3.960 -0.040 0.000 0.251 402 G C -0.349 174.890 174.900 0.564 0.000 1.008 402 G CA -0.379 44.912 45.100 0.318 0.000 0.724 402 G HN 0.145 nan 8.290 nan 0.000 0.514 403 F N 1.426 121.586 119.950 0.350 0.000 2.438 403 F HA 0.403 4.906 4.527 -0.039 0.000 0.360 403 F C -1.356 174.646 175.800 0.336 0.000 1.118 403 F CA -2.743 55.453 58.000 0.327 0.000 1.164 403 F CB 0.794 39.964 39.000 0.283 0.000 1.131 403 F HN -0.080 nan 8.300 nan 0.000 0.527 404 P HA -0.046 nan 4.420 nan 0.000 0.267 404 P C 1.056 178.402 177.300 0.076 0.000 1.200 404 P CA 0.100 63.358 63.100 0.264 0.000 0.772 404 P CB 0.993 32.702 31.700 0.015 0.000 0.855 405 V N 2.631 122.431 119.914 -0.189 0.000 2.469 405 V HA -0.230 3.866 4.120 -0.040 0.000 0.251 405 V C 1.582 177.547 176.094 -0.215 0.000 1.064 405 V CA 2.602 64.597 62.300 -0.509 0.000 1.066 405 V CB -0.982 30.075 31.823 -1.277 0.000 0.667 405 V HN 0.657 nan 8.190 nan 0.000 0.461 406 D N -0.624 119.700 120.400 -0.127 0.000 2.224 406 D HA -0.185 4.431 4.640 -0.040 0.000 0.205 406 D C 2.112 178.399 176.300 -0.021 0.000 0.965 406 D CA 1.320 55.285 54.000 -0.059 0.000 0.852 406 D CB -0.312 40.466 40.800 -0.037 0.000 0.947 406 D HN 0.540 nan 8.370 nan 0.000 0.494 407 L N 0.747 121.954 121.223 -0.026 0.000 2.072 407 L HA -0.118 4.198 4.340 -0.040 0.000 0.205 407 L C 2.273 179.156 176.870 0.023 0.000 1.079 407 L CA 1.387 56.210 54.840 -0.028 0.000 0.752 407 L CB -0.463 41.530 42.059 -0.110 0.000 0.906 407 L HN -0.068 nan 8.230 nan 0.000 0.436 408 T N 0.114 114.724 114.554 0.094 0.000 2.746 408 T HA -0.166 4.160 4.350 -0.040 0.000 0.267 408 T C 1.848 176.589 174.700 0.068 0.000 1.039 408 T CA 1.317 63.509 62.100 0.153 0.000 1.142 408 T CB -0.357 68.612 68.868 0.169 0.000 0.866 408 T HN 0.547 nan 8.240 nan 0.000 0.444 409 A N 1.322 124.154 122.820 0.020 0.000 1.969 409 A HA -0.110 4.186 4.320 -0.040 0.000 0.218 409 A C 2.088 179.690 177.584 0.030 0.000 1.169 409 A CA 1.843 53.887 52.037 0.011 0.000 0.635 409 A CB -0.654 18.336 19.000 -0.016 0.000 0.810 409 A HN 0.473 nan 8.150 nan 0.000 0.445 410 D N -0.353 120.071 120.400 0.041 0.000 2.117 410 D HA -0.114 4.502 4.640 -0.040 0.000 0.197 410 D C 1.824 178.159 176.300 0.058 0.000 0.987 410 D CA 1.562 55.606 54.000 0.074 0.000 0.829 410 D CB -0.060 40.794 40.800 0.089 0.000 0.961 410 D HN 0.160 nan 8.370 nan 0.000 0.460 411 V N -0.108 119.822 119.914 0.025 0.000 2.307 411 V HA -0.258 3.838 4.120 -0.040 0.000 0.245 411 V C 2.769 178.883 176.094 0.033 0.000 1.045 411 V CA 1.563 63.872 62.300 0.015 0.000 1.024 411 V CB -0.579 31.263 31.823 0.032 0.000 0.651 411 V HN 0.408 nan 8.190 nan 0.000 0.449 412 C N -0.357 118.966 119.300 0.039 0.000 2.435 412 C HA -0.109 4.327 4.460 -0.040 0.000 0.279 412 C C 2.891 177.899 174.990 0.030 0.000 1.321 412 C CA 1.059 60.096 59.018 0.032 0.000 1.752 412 C CB -1.233 26.526 27.740 0.031 0.000 1.959 412 C HN 0.542 nan 8.230 nan 0.000 0.500 413 R N 1.353 121.875 120.500 0.037 0.000 2.096 413 R HA -0.146 4.170 4.340 -0.040 0.000 0.235 413 R C 1.800 178.136 176.300 0.060 0.000 1.127 413 R CA 1.480 57.600 56.100 0.034 0.000 0.968 413 R CB -0.241 30.079 30.300 0.034 0.000 0.861 413 R HN 0.609 nan 8.270 nan 0.000 0.440 414 E N -0.332 119.917 120.200 0.081 0.000 2.472 414 E HA -0.119 4.207 4.350 -0.040 0.000 0.200 414 E C 0.841 177.468 176.600 0.046 0.000 1.046 414 E CA 0.615 57.065 56.400 0.084 0.000 0.871 414 E CB 0.225 29.968 29.700 0.070 0.000 0.806 414 E HN 0.327 nan 8.360 nan 0.000 0.533 415 R N 0.281 120.801 120.500 0.032 0.000 2.596 415 R HA 0.170 4.486 4.340 -0.040 0.000 0.369 415 R C -0.250 176.058 176.300 0.013 0.000 1.042 415 R CA -0.199 55.912 56.100 0.019 0.000 1.120 415 R CB 0.430 30.738 30.300 0.014 0.000 1.353 415 R HN -0.015 nan 8.270 nan 0.000 0.564 416 N N 0.910 119.617 118.700 0.013 0.000 2.747 416 N HA -0.164 4.552 4.740 -0.040 0.000 0.249 416 N C -0.765 174.746 175.510 0.001 0.000 1.107 416 N CA 0.981 54.032 53.050 0.002 0.000 0.707 416 N CB -0.742 37.743 38.487 -0.002 0.000 1.054 416 N HN 0.223 nan 8.380 nan 0.000 0.555 417 I N 0.796 121.370 120.570 0.006 0.000 2.404 417 I HA 0.258 4.404 4.170 -0.040 0.000 0.293 417 I C 0.942 177.063 176.117 0.007 0.000 0.992 417 I CA -0.473 60.832 61.300 0.008 0.000 1.149 417 I CB 1.647 39.655 38.000 0.014 0.000 1.315 417 I HN -0.116 nan 8.210 nan 0.000 0.446 418 K N 3.824 124.228 120.400 0.006 0.000 2.148 418 K HA 0.703 4.999 4.320 -0.040 0.000 0.239 418 K C -0.856 175.753 176.600 0.014 0.000 1.018 418 K CA -0.713 55.577 56.287 0.005 0.000 0.923 418 K CB 1.453 33.954 32.500 0.002 0.000 1.117 418 K HN 0.256 nan 8.250 nan 0.000 0.477 419 V N 1.275 121.197 119.914 0.013 0.000 2.531 419 V HA 0.040 4.137 4.120 -0.040 0.000 0.301 419 V C -0.959 175.154 176.094 0.032 0.000 1.034 419 V CA -0.787 61.527 62.300 0.023 0.000 0.865 419 V CB 1.641 33.467 31.823 0.006 0.000 0.995 419 V HN 0.711 nan 8.190 nan 0.000 0.424 420 D N 3.362 123.795 120.400 0.055 0.000 2.489 420 D HA 0.069 4.685 4.640 -0.040 0.000 0.237 420 D C 1.132 177.494 176.300 0.103 0.000 1.212 420 D CA 0.304 54.344 54.000 0.067 0.000 1.058 420 D CB 0.540 41.382 40.800 0.070 0.000 1.098 420 D HN 0.642 nan 8.370 nan 0.000 0.509 421 E N 1.524 121.771 120.200 0.079 0.000 2.358 421 E HA -0.059 4.267 4.350 -0.040 0.000 0.195 421 E C 1.734 178.425 176.600 0.153 0.000 1.010 421 E CA 0.525 56.989 56.400 0.107 0.000 0.856 421 E CB 0.263 29.986 29.700 0.039 0.000 0.795 421 E HN 0.539 nan 8.360 nan 0.000 0.504 422 A N 0.830 123.710 122.820 0.100 0.000 1.930 422 A HA 0.020 4.316 4.320 -0.040 0.000 0.215 422 A C 2.349 179.977 177.584 0.073 0.000 1.176 422 A CA 1.237 53.319 52.037 0.076 0.000 0.632 422 A CB -0.687 18.339 19.000 0.044 0.000 0.819 422 A HN 0.340 nan 8.150 nan 0.000 0.445 423 G N -1.563 107.288 108.800 0.086 0.000 2.448 423 G HA2 -0.112 3.824 3.960 -0.040 0.000 0.218 423 G HA3 -0.112 3.824 3.960 -0.040 0.000 0.218 423 G C 1.378 176.329 174.900 0.086 0.000 1.135 423 G CA 0.965 46.103 45.100 0.064 0.000 0.784 423 G HN 0.485 nan 8.290 nan 0.000 0.543 424 F N 1.153 121.115 119.950 0.020 0.000 2.128 424 F HA 0.091 4.594 4.527 -0.041 0.000 0.295 424 F C 2.547 178.349 175.800 0.004 0.000 1.100 424 F CA 1.420 59.447 58.000 0.046 0.000 1.260 424 F CB 0.187 39.228 39.000 0.067 0.000 1.009 424 F HN 0.043 nan 8.300 nan 0.000 0.476 425 E N 0.588 120.847 120.200 0.099 0.000 2.204 425 E HA -0.144 4.182 4.350 -0.040 0.000 0.194 425 E C 2.276 178.802 176.600 -0.125 0.000 0.989 425 E CA 0.943 57.325 56.400 -0.029 0.000 0.824 425 E CB -0.401 29.346 29.700 0.078 0.000 0.756 425 E HN 0.515 nan 8.360 nan 0.000 0.477 426 A N 1.122 123.880 122.820 -0.103 0.000 1.898 426 A HA -0.030 4.266 4.320 -0.040 0.000 0.216 426 A C 2.381 179.825 177.584 -0.233 0.000 1.181 426 A CA 1.724 53.684 52.037 -0.128 0.000 0.620 426 A CB -0.448 18.502 19.000 -0.083 0.000 0.819 426 A HN 0.256 nan 8.150 nan 0.000 0.442 427 A N -1.124 121.494 122.820 -0.335 0.000 1.969 427 A HA -0.044 4.252 4.320 -0.040 0.000 0.218 427 A C 2.161 179.286 177.584 -0.765 0.000 1.169 427 A CA 1.928 53.595 52.037 -0.617 0.000 0.635 427 A CB -0.445 18.115 19.000 -0.733 0.000 0.810 427 A HN 0.551 nan 8.150 nan 0.000 0.445 428 M N -0.855 118.422 119.600 -0.539 0.000 2.099 428 M HA -0.078 4.378 4.480 -0.040 0.000 0.262 428 M C 1.881 178.060 176.300 -0.202 0.000 1.067 428 M CA 1.575 56.673 55.300 -0.337 0.000 1.124 428 M CB -0.136 32.236 32.600 -0.380 0.000 1.353 428 M HN 0.315 nan 8.290 nan 0.000 0.410 429 E N -0.076 120.013 120.200 -0.186 0.000 2.153 429 E HA -0.221 4.105 4.350 -0.040 0.000 0.194 429 E C 1.917 178.441 176.600 -0.126 0.000 0.988 429 E CA 1.186 57.513 56.400 -0.121 0.000 0.811 429 E CB -0.140 29.502 29.700 -0.096 0.000 0.746 429 E HN 0.510 nan 8.360 nan 0.000 0.466 430 E N 0.772 120.863 120.200 -0.182 0.000 2.150 430 E HA -0.156 4.170 4.350 -0.040 0.000 0.193 430 E C 1.923 178.438 176.600 -0.141 0.000 0.985 430 E CA 0.972 57.272 56.400 -0.167 0.000 0.814 430 E CB -0.035 29.537 29.700 -0.214 0.000 0.752 430 E HN 0.216 nan 8.360 nan 0.000 0.466 431 Q N -0.312 119.398 119.800 -0.151 0.000 2.137 431 Q HA -0.071 4.245 4.340 -0.040 0.000 0.198 431 Q C 2.051 178.039 176.000 -0.021 0.000 0.960 431 Q CA 0.764 56.542 55.803 -0.042 0.000 0.847 431 Q CB 0.099 28.892 28.738 0.093 0.000 0.915 431 Q HN 0.151 nan 8.270 nan 0.000 0.448 432 R N 0.280 120.760 120.500 -0.034 0.000 2.081 432 R HA -0.167 4.149 4.340 -0.040 0.000 0.235 432 R C 2.409 178.681 176.300 -0.047 0.000 1.131 432 R CA 1.838 57.921 56.100 -0.028 0.000 0.960 432 R CB -0.267 30.016 30.300 -0.029 0.000 0.856 432 R HN 0.313 nan 8.270 nan 0.000 0.436 433 R N 0.404 120.870 120.500 -0.057 0.000 2.236 433 R HA 0.030 4.346 4.340 -0.040 0.000 0.208 433 R C 1.853 178.113 176.300 -0.067 0.000 1.036 433 R CA 0.753 56.817 56.100 -0.060 0.000 1.001 433 R CB -0.122 30.144 30.300 -0.057 0.000 0.896 433 R HN 0.063 nan 8.270 nan 0.000 0.464 434 R N 0.609 121.071 120.500 -0.062 0.000 2.090 434 R HA 0.069 4.385 4.340 -0.040 0.000 0.228 434 R C 2.316 178.571 176.300 -0.075 0.000 1.110 434 R CA 1.274 57.339 56.100 -0.058 0.000 0.973 434 R CB -0.199 30.076 30.300 -0.041 0.000 0.869 434 R HN 0.345 nan 8.270 nan 0.000 0.440 435 A N 1.146 123.918 122.820 -0.080 0.000 1.930 435 A HA -0.125 4.171 4.320 -0.040 0.000 0.217 435 A C 2.060 179.516 177.584 -0.214 0.000 1.175 435 A CA 0.965 52.928 52.037 -0.123 0.000 0.627 435 A CB -0.256 18.691 19.000 -0.088 0.000 0.815 435 A HN 0.181 nan 8.150 nan 0.000 0.443 436 R N -0.691 119.706 120.500 -0.171 0.000 2.075 436 R HA -0.121 4.195 4.340 -0.040 0.000 0.232 436 R C 2.293 178.492 176.300 -0.169 0.000 1.126 436 R CA 1.422 57.407 56.100 -0.192 0.000 0.963 436 R CB -0.278 29.961 30.300 -0.102 0.000 0.858 436 R HN 0.776 nan 8.270 nan 0.000 0.435 437 E N 0.549 120.679 120.200 -0.118 0.000 2.051 437 E HA -0.180 4.146 4.350 -0.040 0.000 0.192 437 E C 1.875 178.415 176.600 -0.100 0.000 0.991 437 E CA 1.225 57.572 56.400 -0.089 0.000 0.799 437 E CB 0.016 29.676 29.700 -0.066 0.000 0.748 437 E HN 0.336 nan 8.360 nan 0.000 0.449 438 A N 0.843 123.593 122.820 -0.116 0.000 1.872 438 A HA -0.151 4.145 4.320 -0.040 0.000 0.214 438 A C 2.352 179.851 177.584 -0.143 0.000 1.187 438 A CA 1.935 53.909 52.037 -0.105 0.000 0.614 438 A CB -0.704 18.243 19.000 -0.089 0.000 0.826 438 A HN 0.437 nan 8.150 nan 0.000 0.442 439 S N -1.896 113.643 115.700 -0.268 0.000 2.406 439 S HA 0.282 4.728 4.470 -0.040 0.000 0.228 439 S C 1.732 176.159 174.600 -0.287 0.000 1.020 439 S CA 1.517 59.474 58.200 -0.405 0.000 0.965 439 S CB -0.447 62.128 63.200 -1.041 0.000 0.798 439 S HN 1.956 nan 8.310 nan 0.000 0.488 440 G N 0.825 109.477 108.800 -0.248 0.000 2.234 440 G HA2 -0.210 3.726 3.960 -0.040 0.000 0.235 440 G HA3 -0.210 3.726 3.960 -0.040 0.000 0.235 440 G C 0.047 174.947 174.900 0.000 0.000 0.997 440 G CA 0.233 45.287 45.100 -0.076 0.000 0.623 440 G HN 0.954 nan 8.290 nan 0.000 0.514 441 F N 0.000 119.949 119.950 -0.001 0.000 2.286 441 F HA 0.000 4.503 4.527 -0.040 0.000 0.279 441 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 441 F CB 0.000 39.000 39.000 -0.001 0.000 1.145 441 F HN 0.000 nan 8.300 nan 0.000 0.574