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 3hy0_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 KPSVDTAMGL 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 0.000 174.592 174.600 -0.013 0.000 1.055 1 S CA 0.000 58.215 58.200 0.024 0.000 1.107 1 S CB 0.000 63.216 63.200 0.027 0.000 0.593 2 K N 1.690 122.062 120.400 -0.047 0.000 2.326 2 K HA 0.450 4.758 4.320 -0.021 0.000 0.275 2 K C 0.747 177.312 176.600 -0.058 0.000 1.018 2 K CA -0.004 56.255 56.287 -0.047 0.000 0.962 2 K CB 0.709 33.171 32.500 -0.063 0.000 0.953 2 K HN 0.790 nan 8.250 nan 0.000 0.475 3 S N 1.195 116.873 115.700 -0.036 0.000 2.600 3 S HA 0.026 4.484 4.470 -0.021 0.000 0.265 3 S C 1.177 175.746 174.600 -0.052 0.000 1.325 3 S CA -0.498 57.679 58.200 -0.038 0.000 1.002 3 S CB 1.237 64.424 63.200 -0.023 0.000 0.921 3 S HN 0.567 nan 8.310 nan 0.000 0.554 4 T N 1.766 116.286 114.554 -0.057 0.000 2.720 4 T HA -0.104 4.234 4.350 -0.021 0.000 0.268 4 T C 2.151 176.823 174.700 -0.045 0.000 1.037 4 T CA 1.722 63.782 62.100 -0.067 0.000 1.144 4 T CB -0.971 67.852 68.868 -0.074 0.000 0.864 4 T HN 0.822 nan 8.240 nan 0.000 0.444 5 A N 1.439 124.241 122.820 -0.029 0.000 1.902 5 A HA -0.148 4.160 4.320 -0.021 0.000 0.217 5 A C 2.193 179.785 177.584 0.014 0.000 1.181 5 A CA 1.713 53.745 52.037 -0.008 0.000 0.623 5 A CB -0.530 18.467 19.000 -0.005 0.000 0.818 5 A HN 0.574 nan 8.150 nan 0.000 0.443 6 E N -0.485 119.723 120.200 0.013 0.000 2.106 6 E HA -0.109 4.228 4.350 -0.021 0.000 0.192 6 E C 1.837 178.481 176.600 0.073 0.000 0.984 6 E CA 1.080 57.504 56.400 0.040 0.000 0.806 6 E CB -0.237 29.480 29.700 0.027 0.000 0.750 6 E HN 0.716 nan 8.360 nan 0.000 0.458 7 I N 0.679 121.265 120.570 0.027 0.000 2.252 7 I HA -0.249 3.909 4.170 -0.021 0.000 0.245 7 I C 2.691 178.885 176.117 0.128 0.000 1.102 7 I CA 0.866 62.190 61.300 0.039 0.000 1.385 7 I CB -0.222 37.700 38.000 -0.129 0.000 1.064 7 I HN 0.024 nan 8.210 nan 0.000 0.414 8 R N 0.769 121.302 120.500 0.054 0.000 2.096 8 R HA -0.286 4.041 4.340 -0.021 0.000 0.240 8 R C 2.364 178.755 176.300 0.152 0.000 1.139 8 R CA 2.116 58.252 56.100 0.061 0.000 0.952 8 R CB -0.217 30.088 30.300 0.007 0.000 0.854 8 R HN 0.241 nan 8.270 nan 0.000 0.436 9 Q N 0.080 119.958 119.800 0.131 0.000 2.119 9 Q HA -0.028 4.300 4.340 -0.021 0.000 0.201 9 Q C 1.786 177.903 176.000 0.196 0.000 0.972 9 Q CA 1.999 57.886 55.803 0.140 0.000 0.847 9 Q CB -0.220 28.576 28.738 0.097 0.000 0.903 9 Q HN 0.450 nan 8.270 nan 0.000 0.433 10 A N -0.476 122.491 122.820 0.245 0.000 1.930 10 A HA -0.128 4.180 4.320 -0.021 0.000 0.217 10 A C 1.985 179.731 177.584 0.270 0.000 1.175 10 A CA 1.244 53.465 52.037 0.307 0.000 0.627 10 A CB -0.951 18.302 19.000 0.422 0.000 0.815 10 A HN 0.565 nan 8.150 nan 0.000 0.443 11 F N 0.688 120.732 119.950 0.157 0.000 2.075 11 F HA -0.167 4.348 4.527 -0.021 0.000 0.297 11 F C 1.899 177.792 175.800 0.155 0.000 1.113 11 F CA 1.927 59.975 58.000 0.080 0.000 1.218 11 F CB -0.228 38.813 39.000 0.068 0.000 0.984 11 F HN 0.146 nan 8.300 nan 0.000 0.472 12 L N -0.044 121.386 121.223 0.345 0.000 2.046 12 L HA -0.217 4.111 4.340 -0.021 0.000 0.208 12 L C 2.161 179.107 176.870 0.126 0.000 1.077 12 L CA 1.344 56.322 54.840 0.231 0.000 0.747 12 L CB -0.901 41.288 42.059 0.217 0.000 0.896 12 L HN 0.102 nan 8.230 nan 0.000 0.432 13 D N -0.142 120.336 120.400 0.131 0.000 2.123 13 D HA -0.228 4.399 4.640 -0.021 0.000 0.196 13 D C 1.892 178.221 176.300 0.049 0.000 0.992 13 D CA 1.235 55.318 54.000 0.138 0.000 0.833 13 D CB -0.260 40.655 40.800 0.191 0.000 0.954 13 D HN 0.207 nan 8.370 nan 0.000 0.455 14 F N 0.524 120.294 119.950 -0.300 0.000 2.069 14 F HA -0.238 4.277 4.527 -0.022 0.000 0.298 14 F C 2.054 177.378 175.800 -0.793 0.000 1.113 14 F CA 1.462 58.972 58.000 -0.815 0.000 1.214 14 F CB -0.422 37.742 39.000 -1.392 0.000 0.978 14 F HN -0.150 nan 8.300 nan 0.000 0.474 15 F N -0.530 119.110 119.950 -0.517 0.000 2.259 15 F HA -0.085 4.430 4.527 -0.021 0.000 0.298 15 F C 2.525 178.119 175.800 -0.344 0.000 1.088 15 F CA 1.651 59.236 58.000 -0.691 0.000 1.358 15 F CB -1.160 37.344 39.000 -0.827 0.000 1.040 15 F HN 0.132 nan 8.300 nan 0.000 0.505 16 H N 0.131 119.142 119.070 -0.098 0.000 2.353 16 H HA -0.158 4.387 4.556 -0.019 0.000 0.300 16 H C 2.381 177.652 175.328 -0.095 0.000 1.090 16 H CA 1.926 57.951 56.048 -0.039 0.000 1.327 16 H CB -0.286 29.471 29.762 -0.008 0.000 1.383 16 H HN 0.156 nan 8.280 nan 0.000 0.508 17 S N -0.509 115.064 115.700 -0.212 0.000 2.474 17 S HA -0.068 4.389 4.470 -0.021 0.000 0.235 17 S C 1.387 175.789 174.600 -0.330 0.000 0.997 17 S CA 0.724 58.771 58.200 -0.255 0.000 0.949 17 S CB -0.020 63.088 63.200 -0.153 0.000 0.766 17 S HN 0.265 nan 8.310 nan 0.000 0.517 18 K N 1.025 121.170 120.400 -0.425 0.000 2.500 18 K HA 0.330 4.637 4.320 -0.021 0.000 0.206 18 K C 1.161 177.691 176.600 -0.118 0.000 1.034 18 K CA 0.410 56.485 56.287 -0.353 0.000 1.179 18 K CB -0.230 31.819 32.500 -0.752 0.000 0.884 18 K HN 0.554 nan 8.250 nan 0.000 0.493 19 G N 1.379 110.088 108.800 -0.153 0.000 2.143 19 G HA2 -0.258 3.690 3.960 -0.021 0.000 0.249 19 G HA3 -0.258 3.690 3.960 -0.021 0.000 0.249 19 G C -0.391 174.433 174.900 -0.127 0.000 0.981 19 G CA 0.030 45.042 45.100 -0.147 0.000 0.665 19 G HN 0.480 nan 8.290 nan 0.000 0.528 20 H N -0.002 119.000 119.070 -0.113 0.000 2.580 20 H HA 0.528 5.071 4.556 -0.021 0.000 0.322 20 H C 0.545 175.875 175.328 0.003 0.000 1.082 20 H CA -0.055 55.972 56.048 -0.034 0.000 1.383 20 H CB 1.235 30.987 29.762 -0.018 0.000 1.450 20 H HN 0.334 nan 8.280 nan 0.000 0.505 21 Q N 2.570 122.377 119.800 0.012 0.000 2.271 21 Q HA 0.140 4.468 4.340 -0.021 0.000 0.273 21 Q C -0.980 174.997 176.000 -0.038 0.000 1.051 21 Q CA -0.210 55.529 55.803 -0.106 0.000 0.901 21 Q CB 0.334 28.718 28.738 -0.590 0.000 1.174 21 Q HN 0.502 nan 8.270 nan 0.000 0.385 22 V N 5.977 125.919 119.914 0.047 0.000 2.439 22 V HA 0.218 4.326 4.120 -0.021 0.000 0.271 22 V C -0.181 175.928 176.094 0.025 0.000 1.040 22 V CA -0.359 61.975 62.300 0.057 0.000 1.002 22 V CB 0.831 32.666 31.823 0.020 0.000 1.000 22 V HN 0.620 nan 8.190 nan 0.000 0.477 23 V N 4.541 124.511 119.914 0.095 0.000 2.513 23 V HA 0.690 4.797 4.120 -0.021 0.000 0.299 23 V C 0.585 176.756 176.094 0.128 0.000 1.035 23 V CA -0.786 61.589 62.300 0.126 0.000 0.889 23 V CB 1.801 33.791 31.823 0.279 0.000 0.988 23 V HN 0.969 nan 8.190 nan 0.000 0.440 24 A N 3.062 125.930 122.820 0.081 0.000 2.445 24 A HA 0.417 4.724 4.320 -0.021 0.000 0.242 24 A C 0.776 178.387 177.584 0.045 0.000 1.075 24 A CA 0.292 52.364 52.037 0.058 0.000 0.777 24 A CB 0.253 19.276 19.000 0.039 0.000 1.013 24 A HN 1.023 nan 8.150 nan 0.000 0.493 25 S N 1.335 117.055 115.700 0.034 0.000 2.573 25 S HA 0.234 4.691 4.470 -0.021 0.000 0.297 25 S C 0.916 175.505 174.600 -0.018 0.000 1.280 25 S CA 0.158 58.359 58.200 0.001 0.000 1.061 25 S CB -0.279 62.914 63.200 -0.012 0.000 0.812 25 S HN 1.667 nan 8.310 nan 0.000 0.500 26 S N 4.100 119.767 115.700 -0.055 0.000 2.634 26 S HA 0.409 4.867 4.470 -0.021 0.000 0.261 26 S C 0.468 175.061 174.600 -0.012 0.000 1.271 26 S CA -0.443 57.725 58.200 -0.053 0.000 0.985 26 S CB 0.981 64.121 63.200 -0.100 0.000 0.968 26 S HN 0.891 nan 8.310 nan 0.000 0.568 27 S N -0.397 115.311 115.700 0.013 0.000 2.589 27 S HA 0.174 4.632 4.470 -0.021 0.000 0.265 27 S C 1.076 175.708 174.600 0.054 0.000 1.342 27 S CA -0.644 57.586 58.200 0.050 0.000 1.005 27 S CB -0.408 62.829 63.200 0.063 0.000 0.909 27 S HN 0.643 nan 8.310 nan 0.000 0.555 28 L N 2.257 123.530 121.223 0.084 0.000 2.465 28 L HA 0.144 4.472 4.340 -0.021 0.000 0.224 28 L C -0.232 176.756 176.870 0.196 0.000 1.145 28 L CA 0.197 55.097 54.840 0.099 0.000 0.834 28 L CB 0.045 42.142 42.059 0.064 0.000 0.944 28 L HN 0.357 nan 8.230 nan 0.000 0.451 29 V N 1.108 121.126 119.914 0.174 0.000 2.376 29 V HA 0.320 4.427 4.120 -0.021 0.000 0.287 29 V C -2.085 174.091 176.094 0.136 0.000 1.015 29 V CA -1.520 60.902 62.300 0.203 0.000 0.834 29 V CB 1.313 33.259 31.823 0.205 0.000 1.001 29 V HN -0.013 nan 8.190 nan 0.000 0.428 30 P HA 0.230 nan 4.420 nan 0.000 0.275 30 P C -0.013 177.348 177.300 0.102 0.000 1.228 30 P CA -0.037 63.116 63.100 0.088 0.000 0.786 30 P CB 1.438 33.172 31.700 0.057 0.000 0.927 31 H N 1.780 120.861 119.070 0.018 0.000 2.520 31 H HA 0.179 4.724 4.556 -0.019 0.000 0.279 31 H C 0.559 175.892 175.328 0.008 0.000 0.990 31 H CA 0.808 56.864 56.048 0.014 0.000 1.288 31 H CB 0.479 30.247 29.762 0.009 0.000 1.446 31 H HN 0.267 nan 8.280 nan 0.000 0.538 32 N N 0.640 119.370 118.700 0.050 0.000 2.433 32 N HA 0.055 4.783 4.740 -0.021 0.000 0.270 32 N C -1.195 174.316 175.510 0.002 0.000 1.354 32 N CA 0.127 53.184 53.050 0.012 0.000 0.889 32 N CB 1.067 39.595 38.487 0.069 0.000 1.285 32 N HN 0.269 nan 8.380 nan 0.000 0.503 33 D N 0.887 121.283 120.400 -0.006 0.000 2.330 33 D HA 0.213 4.841 4.640 -0.021 0.000 0.249 33 D C -1.800 174.492 176.300 -0.014 0.000 1.306 33 D CA -1.485 52.516 54.000 0.001 0.000 0.956 33 D CB 1.866 42.678 40.800 0.021 0.000 1.261 33 D HN -0.024 nan 8.370 nan 0.000 0.544 34 P HA -0.062 nan 4.420 nan 0.000 0.230 34 P C 1.087 178.371 177.300 -0.028 0.000 1.158 34 P CA 0.747 63.828 63.100 -0.033 0.000 0.769 34 P CB 0.017 31.698 31.700 -0.032 0.000 0.807 35 T N -3.659 110.886 114.554 -0.015 0.000 3.100 35 T HA 0.127 4.465 4.350 -0.021 0.000 0.253 35 T C 0.517 175.207 174.700 -0.017 0.000 1.118 35 T CA -0.145 61.947 62.100 -0.014 0.000 1.058 35 T CB -0.399 68.468 68.868 -0.001 0.000 0.953 35 T HN -0.079 nan 8.240 nan 0.000 0.515 36 L N 1.682 122.895 121.223 -0.016 0.000 2.319 36 L HA 0.561 4.888 4.340 -0.021 0.000 0.281 36 L C 0.592 177.424 176.870 -0.064 0.000 1.005 36 L CA -1.051 53.783 54.840 -0.010 0.000 0.828 36 L CB 1.493 43.571 42.059 0.032 0.000 1.227 36 L HN 0.052 nan 8.230 nan 0.000 0.415 37 L N 5.196 126.343 121.223 -0.126 0.000 1.982 37 L HA 0.283 4.611 4.340 -0.021 0.000 0.206 37 L C -0.270 176.319 176.870 -0.468 0.000 1.078 37 L CA 1.686 56.310 54.840 -0.361 0.000 0.749 37 L CB -0.101 41.704 42.059 -0.423 0.000 0.894 37 L HN 0.480 nan 8.230 nan 0.000 0.436 38 F N -1.122 118.869 119.950 0.067 0.000 2.577 38 F HA 0.382 4.898 4.527 -0.019 0.000 0.318 38 F C 0.425 176.262 175.800 0.060 0.000 1.065 38 F CA -1.319 56.720 58.000 0.064 0.000 0.929 38 F CB 0.624 39.669 39.000 0.074 0.000 1.237 38 F HN -0.358 nan 8.300 nan 0.000 0.468 39 T N 2.058 116.760 114.554 0.246 0.000 2.778 39 T HA 0.024 4.362 4.350 -0.021 0.000 0.282 39 T C 0.822 175.583 174.700 0.102 0.000 0.983 39 T CA 0.206 62.380 62.100 0.125 0.000 1.193 39 T CB -0.191 68.704 68.868 0.045 0.000 0.938 39 T HN 0.655 nan 8.240 nan 0.000 0.523 40 N N 1.158 119.943 118.700 0.141 0.000 2.171 40 N HA 0.394 5.122 4.740 -0.021 0.000 0.212 40 N C -0.242 175.357 175.510 0.149 0.000 1.184 40 N CA -0.410 52.741 53.050 0.169 0.000 0.888 40 N CB 0.797 39.466 38.487 0.304 0.000 1.038 40 N HN 0.621 nan 8.380 nan 0.000 0.517 41 A N -1.326 121.565 122.820 0.118 0.000 2.604 41 A HA 0.681 4.988 4.320 -0.021 0.000 0.295 41 A C 0.942 178.576 177.584 0.084 0.000 1.067 41 A CA -0.478 51.620 52.037 0.102 0.000 0.683 41 A CB 0.610 19.743 19.000 0.220 0.000 1.281 41 A HN 0.032 nan 8.150 nan 0.000 0.407 42 G N 0.736 109.601 108.800 0.109 0.000 2.475 42 G HA2 -0.161 3.787 3.960 -0.021 0.000 0.220 42 G HA3 -0.161 3.787 3.960 -0.021 0.000 0.220 42 G C 1.191 176.257 174.900 0.275 0.000 1.125 42 G CA 2.001 47.253 45.100 0.254 0.000 0.755 42 G HN 1.256 nan 8.290 nan 0.000 0.565 43 M N 0.100 119.908 119.600 0.346 0.000 2.557 43 M HA 0.213 4.680 4.480 -0.021 0.000 0.259 43 M C 1.508 177.983 176.300 0.292 0.000 1.086 43 M CA 0.969 56.510 55.300 0.402 0.000 1.096 43 M CB -1.058 31.842 32.600 0.499 0.000 1.424 43 M HN 0.195 nan 8.290 nan 0.000 0.488 44 N N 1.425 120.228 118.700 0.172 0.000 2.061 44 N HA -0.263 4.465 4.740 -0.021 0.000 0.193 44 N C 1.700 177.202 175.510 -0.012 0.000 1.030 44 N CA 1.761 54.881 53.050 0.117 0.000 0.856 44 N CB -0.361 38.179 38.487 0.088 0.000 1.023 44 N HN 0.806 nan 8.380 nan 0.000 0.424 45 Q N -0.140 119.524 119.800 -0.226 0.000 2.488 45 Q HA -0.036 4.292 4.340 -0.021 0.000 0.211 45 Q C 0.259 175.919 176.000 -0.567 0.000 0.967 45 Q CA 0.966 56.514 55.803 -0.424 0.000 0.926 45 Q CB -0.005 28.387 28.738 -0.577 0.000 0.992 45 Q HN 0.370 nan 8.270 nan 0.000 0.506 46 F N 0.491 120.398 119.950 -0.072 0.000 2.654 46 F HA 0.345 4.861 4.527 -0.019 0.000 0.303 46 F C 1.707 177.480 175.800 -0.046 0.000 1.099 46 F CA -0.773 57.109 58.000 -0.197 0.000 1.270 46 F CB 0.309 39.117 39.000 -0.321 0.000 1.024 46 F HN -0.002 nan 8.300 nan 0.000 0.548 47 K N 0.917 121.451 120.400 0.222 0.000 2.020 47 K HA -0.224 4.084 4.320 -0.021 0.000 0.212 47 K C 1.166 177.886 176.600 0.200 0.000 1.050 47 K CA 2.312 58.776 56.287 0.295 0.000 0.929 47 K CB -0.111 32.500 32.500 0.185 0.000 0.714 47 K HN 0.084 nan 8.250 nan 0.000 0.443 48 D N 0.165 120.605 120.400 0.068 0.000 2.264 48 D HA -0.096 4.532 4.640 -0.021 0.000 0.208 48 D C 1.892 178.163 176.300 -0.047 0.000 0.966 48 D CA 0.687 54.697 54.000 0.017 0.000 0.864 48 D CB 0.056 40.846 40.800 -0.017 0.000 0.933 48 D HN 0.077 nan 8.370 nan 0.000 0.499 49 V N 0.478 120.296 119.914 -0.159 0.000 2.307 49 V HA -0.214 3.894 4.120 -0.021 0.000 0.245 49 V C 2.058 178.008 176.094 -0.239 0.000 1.045 49 V CA 1.185 63.261 62.300 -0.373 0.000 1.024 49 V CB -0.609 30.686 31.823 -0.880 0.000 0.651 49 V HN 0.060 nan 8.190 nan 0.000 0.449 50 F N -0.007 119.963 119.950 0.033 0.000 2.171 50 F HA -0.089 4.425 4.527 -0.021 0.000 0.300 50 F C 2.063 177.901 175.800 0.065 0.000 1.090 50 F CA 1.199 59.267 58.000 0.113 0.000 1.293 50 F CB -0.696 38.410 39.000 0.177 0.000 1.013 50 F HN 0.056 nan 8.300 nan 0.000 0.486 51 L N -0.841 120.510 121.223 0.215 0.000 2.465 51 L HA 0.096 4.424 4.340 -0.021 0.000 0.224 51 L C 1.823 178.734 176.870 0.067 0.000 1.145 51 L CA 0.818 55.736 54.840 0.130 0.000 0.834 51 L CB -0.944 41.177 42.059 0.103 0.000 0.944 51 L HN 0.392 nan 8.230 nan 0.000 0.451 52 G N -0.051 108.767 108.800 0.029 0.000 2.137 52 G HA2 -0.279 3.668 3.960 -0.021 0.000 0.237 52 G HA3 -0.279 3.668 3.960 -0.021 0.000 0.237 52 G C 0.644 175.529 174.900 -0.026 0.000 1.002 52 G CA 0.332 45.426 45.100 -0.011 0.000 0.702 52 G HN 0.345 nan 8.290 nan 0.000 0.515 53 L N -0.597 120.610 121.223 -0.028 0.000 2.513 53 L HA 0.344 4.671 4.340 -0.021 0.000 0.222 53 L C 0.753 177.589 176.870 -0.056 0.000 1.096 53 L CA 0.444 55.267 54.840 -0.029 0.000 0.857 53 L CB 0.353 42.406 42.059 -0.010 0.000 1.026 53 L HN 0.236 nan 8.230 nan 0.000 0.469 54 D N 0.763 121.109 120.400 -0.091 0.000 2.502 54 D HA 0.249 4.876 4.640 -0.021 0.000 0.249 54 D C -0.789 175.400 176.300 -0.185 0.000 1.092 54 D CA -0.361 53.563 54.000 -0.125 0.000 0.839 54 D CB 1.512 42.232 40.800 -0.132 0.000 1.264 54 D HN -0.212 nan 8.370 nan 0.000 0.511 55 K N 3.257 123.555 120.400 -0.171 0.000 2.182 55 K HA 0.456 4.763 4.320 -0.021 0.000 0.262 55 K C -0.163 176.277 176.600 -0.267 0.000 0.957 55 K CA -0.810 55.352 56.287 -0.209 0.000 0.842 55 K CB 1.477 33.891 32.500 -0.143 0.000 1.099 55 K HN 0.359 nan 8.250 nan 0.000 0.438 56 R N 1.534 121.798 120.500 -0.394 0.000 2.828 56 R HA 0.262 4.590 4.340 -0.021 0.000 0.264 56 R C 0.603 176.636 176.300 -0.446 0.000 1.022 56 R CA -0.841 54.919 56.100 -0.567 0.000 1.021 56 R CB 0.516 30.141 30.300 -1.124 0.000 1.163 56 R HN 0.547 nan 8.270 nan 0.000 0.494 57 N N 0.652 119.129 118.700 -0.371 0.000 2.515 57 N HA -0.036 4.692 4.740 -0.021 0.000 0.185 57 N C -0.313 175.183 175.510 -0.023 0.000 1.109 57 N CA 0.643 53.619 53.050 -0.122 0.000 0.903 57 N CB -0.057 38.436 38.487 0.010 0.000 0.969 57 N HN 0.441 nan 8.380 nan 0.000 0.450 58 Y N -2.400 117.920 120.300 0.033 0.000 2.524 58 Y HA 0.561 5.099 4.550 -0.021 0.000 0.344 58 Y C 0.936 176.898 175.900 0.104 0.000 1.012 58 Y CA -1.413 56.721 58.100 0.057 0.000 1.068 58 Y CB 0.920 39.425 38.460 0.076 0.000 1.249 58 Y HN -0.121 nan 8.280 nan 0.000 0.468 59 S N 0.670 116.516 115.700 0.244 0.000 2.539 59 S HA 0.339 4.797 4.470 -0.021 0.000 0.221 59 S C -0.016 174.651 174.600 0.112 0.000 0.987 59 S CA -0.513 57.811 58.200 0.207 0.000 0.929 59 S CB -0.300 62.949 63.200 0.082 0.000 0.832 59 S HN 0.819 nan 8.310 nan 0.000 0.492 60 R N -0.188 120.371 120.500 0.098 0.000 2.626 60 R HA 0.873 5.201 4.340 -0.021 0.000 0.274 60 R C -1.283 175.000 176.300 -0.028 0.000 1.031 60 R CA -0.872 55.120 56.100 -0.179 0.000 0.898 60 R CB 1.314 31.367 30.300 -0.412 0.000 1.222 60 R HN 0.136 nan 8.270 nan 0.000 0.455 61 A N 0.841 123.677 122.820 0.026 0.000 2.594 61 A HA 0.820 5.128 4.320 -0.021 0.000 0.291 61 A C -1.292 176.447 177.584 0.259 0.000 1.105 61 A CA -0.740 51.368 52.037 0.118 0.000 0.694 61 A CB 2.420 21.449 19.000 0.047 0.000 1.291 61 A HN 0.709 nan 8.150 nan 0.000 0.410 62 T N 0.169 114.864 114.554 0.235 0.000 2.993 62 T HA 0.747 5.085 4.350 -0.021 0.000 0.312 62 T C -0.823 174.073 174.700 0.327 0.000 1.115 62 T CA 0.419 62.636 62.100 0.194 0.000 1.027 62 T CB 1.326 70.207 68.868 0.023 0.000 1.116 62 T HN 1.970 nan 8.240 nan 0.000 0.464 63 T N 0.264 115.062 114.554 0.408 0.000 2.868 63 T HA 0.691 5.028 4.350 -0.021 0.000 0.306 63 T C -0.880 173.935 174.700 0.191 0.000 1.224 63 T CA -0.806 61.490 62.100 0.328 0.000 1.012 63 T CB 1.767 70.879 68.868 0.407 0.000 1.221 63 T HN 0.519 nan 8.240 nan 0.000 0.499 64 S N 1.194 116.947 115.700 0.089 0.000 2.532 64 S HA 0.441 4.899 4.470 -0.021 0.000 0.318 64 S C -0.697 173.866 174.600 -0.062 0.000 1.083 64 S CA -0.537 57.638 58.200 -0.042 0.000 1.131 64 S CB 0.406 63.575 63.200 -0.051 0.000 0.973 64 S HN 0.792 nan 8.310 nan 0.000 0.468 65 Q N 4.177 123.916 119.800 -0.102 0.000 2.278 65 Q HA 0.378 4.706 4.340 -0.021 0.000 0.257 65 Q C -0.015 175.796 176.000 -0.315 0.000 0.928 65 Q CA -0.650 55.070 55.803 -0.138 0.000 0.932 65 Q CB 0.759 29.453 28.738 -0.074 0.000 1.221 65 Q HN 0.772 nan 8.270 nan 0.000 0.434 66 R N 2.063 122.362 120.500 -0.334 0.000 2.442 66 R HA 0.502 4.830 4.340 -0.021 0.000 0.291 66 R C -0.916 175.014 176.300 -0.617 0.000 1.069 66 R CA -0.375 55.360 56.100 -0.608 0.000 1.022 66 R CB 0.180 30.195 30.300 -0.474 0.000 0.976 66 R HN 0.532 nan 8.270 nan 0.000 0.443 67 C N 2.692 121.419 119.300 -0.954 0.000 2.634 67 C HA 0.614 5.062 4.460 -0.021 0.000 0.313 67 C C -0.470 174.167 174.990 -0.588 0.000 1.198 67 C CA -0.761 57.816 59.018 -0.734 0.000 1.605 67 C CB 1.940 29.063 27.740 -1.029 0.000 2.196 67 C HN 0.694 nan 8.230 nan 0.000 0.486 68 V N 2.759 122.569 119.914 -0.174 0.000 2.483 68 V HA 0.499 4.606 4.120 -0.021 0.000 0.297 68 V C -0.241 175.985 176.094 0.220 0.000 1.027 68 V CA -0.460 61.870 62.300 0.049 0.000 0.855 68 V CB 1.576 33.403 31.823 0.007 0.000 0.995 68 V HN 0.828 nan 8.190 nan 0.000 0.424 69 R N 3.826 124.518 120.500 0.319 0.000 2.505 69 R HA 0.647 4.974 4.340 -0.021 0.000 0.284 69 R C 0.223 176.695 176.300 0.287 0.000 1.324 69 R CA -0.096 56.212 56.100 0.346 0.000 1.432 69 R CB 1.329 31.884 30.300 0.425 0.000 1.107 69 R HN 0.778 nan 8.270 nan 0.000 0.587 70 A N 0.927 123.915 122.820 0.279 0.000 2.592 70 A HA 0.513 4.820 4.320 -0.021 0.000 0.290 70 A C 0.187 177.892 177.584 0.202 0.000 0.998 70 A CA -0.089 52.082 52.037 0.223 0.000 0.983 70 A CB 1.008 20.130 19.000 0.204 0.000 1.240 70 A HN 0.684 nan 8.150 nan 0.000 0.535 71 G N -2.549 106.362 108.800 0.186 0.000 2.328 71 G HA2 0.605 4.553 3.960 -0.021 0.000 0.295 71 G HA3 0.605 4.553 3.960 -0.021 0.000 0.295 71 G C 0.381 175.328 174.900 0.078 0.000 1.413 71 G CA 0.609 45.775 45.100 0.110 0.000 0.817 71 G HN 1.986 nan 8.290 nan 0.000 0.546 72 G N 0.198 109.010 108.800 0.021 0.000 2.528 72 G HA2 -0.060 3.887 3.960 -0.021 0.000 0.262 72 G HA3 -0.060 3.887 3.960 -0.021 0.000 0.262 72 G C 1.230 176.109 174.900 -0.034 0.000 1.200 72 G CA 1.185 46.279 45.100 -0.009 0.000 0.951 72 G HN 1.722 nan 8.290 nan 0.000 0.566 73 K N 0.185 120.533 120.400 -0.087 0.000 2.062 73 K HA 0.018 4.325 4.320 -0.021 0.000 0.205 73 K C 0.970 177.336 176.600 -0.390 0.000 1.051 73 K CA 1.887 58.008 56.287 -0.276 0.000 0.941 73 K CB -0.117 32.142 32.500 -0.402 0.000 0.719 73 K HN 0.615 nan 8.250 nan 0.000 0.440 74 H N 0.290 119.404 119.070 0.073 0.000 2.685 74 H HA 0.279 4.823 4.556 -0.021 0.000 0.307 74 H C -1.119 174.296 175.328 0.145 0.000 1.017 74 H CA -0.698 55.423 56.048 0.123 0.000 1.237 74 H CB 0.957 30.835 29.762 0.193 0.000 1.409 74 H HN 0.066 nan 8.280 nan 0.000 0.488 75 N N 2.680 121.500 118.700 0.200 0.000 2.549 75 N HA 0.085 4.812 4.740 -0.021 0.000 0.281 75 N C -0.588 174.998 175.510 0.127 0.000 1.084 75 N CA -0.382 52.764 53.050 0.161 0.000 0.862 75 N CB 1.159 39.708 38.487 0.102 0.000 1.333 75 N HN 0.435 nan 8.380 nan 0.000 0.523 76 D N 3.099 123.589 120.400 0.150 0.000 2.440 76 D HA 0.005 4.633 4.640 -0.021 0.000 0.216 76 D C 1.665 178.024 176.300 0.100 0.000 1.150 76 D CA -0.218 53.833 54.000 0.086 0.000 0.832 76 D CB 0.851 41.734 40.800 0.137 0.000 0.992 76 D HN 0.397 nan 8.370 nan 0.000 0.502 77 L N 1.606 122.904 121.223 0.125 0.000 2.013 77 L HA -0.190 4.138 4.340 -0.021 0.000 0.212 77 L C 1.720 178.676 176.870 0.143 0.000 1.073 77 L CA 1.982 56.908 54.840 0.143 0.000 0.753 77 L CB -0.191 41.930 42.059 0.104 0.000 0.890 77 L HN -0.143 nan 8.230 nan 0.000 0.432 78 E N -0.465 119.783 120.200 0.081 0.000 2.482 78 E HA -0.067 4.271 4.350 -0.021 0.000 0.196 78 E C 1.628 178.264 176.600 0.060 0.000 1.047 78 E CA 0.347 56.786 56.400 0.064 0.000 0.869 78 E CB -0.424 29.271 29.700 -0.009 0.000 0.836 78 E HN 0.630 nan 8.360 nan 0.000 0.520 79 N N 0.363 119.079 118.700 0.027 0.000 2.415 79 N HA -0.025 4.703 4.740 -0.021 0.000 0.176 79 N C 0.371 176.001 175.510 0.200 0.000 1.042 79 N CA 0.126 53.179 53.050 0.005 0.000 0.902 79 N CB 0.504 38.752 38.487 -0.399 0.000 0.986 79 N HN -0.035 nan 8.380 nan 0.000 0.447 80 V N 0.908 120.953 119.914 0.217 0.000 2.540 80 V HA 0.219 4.327 4.120 -0.021 0.000 0.297 80 V C 1.523 177.658 176.094 0.068 0.000 1.024 80 V CA 0.931 63.353 62.300 0.204 0.000 1.105 80 V CB 0.315 32.295 31.823 0.263 0.000 0.938 80 V HN 0.591 nan 8.190 nan 0.000 0.482 81 G N 3.991 112.749 108.800 -0.069 0.000 2.225 81 G HA2 -0.333 3.615 3.960 -0.021 0.000 0.254 81 G HA3 -0.333 3.615 3.960 -0.021 0.000 0.254 81 G C 0.392 175.069 174.900 -0.373 0.000 0.988 81 G CA 0.684 45.586 45.100 -0.330 0.000 0.625 81 G HN 0.730 nan 8.290 nan 0.000 0.527 82 Y N 1.275 121.561 120.300 -0.023 0.000 2.462 82 Y HA 0.386 4.924 4.550 -0.021 0.000 0.253 82 Y C 1.865 177.781 175.900 0.027 0.000 1.095 82 Y CA 1.133 59.227 58.100 -0.009 0.000 1.283 82 Y CB 0.796 39.252 38.460 -0.007 0.000 1.138 82 Y HN 0.522 nan 8.280 nan 0.000 0.522 83 T N -3.673 111.001 114.554 0.200 0.000 2.907 83 T HA 0.694 5.031 4.350 -0.021 0.000 0.290 83 T C 0.681 175.460 174.700 0.132 0.000 1.066 83 T CA -0.417 61.792 62.100 0.181 0.000 1.012 83 T CB 1.876 70.928 68.868 0.308 0.000 1.184 83 T HN -0.052 nan 8.240 nan 0.000 0.522 84 A N 0.385 123.247 122.820 0.070 0.000 2.275 84 A HA 0.253 4.561 4.320 -0.021 0.000 0.212 84 A C 1.891 179.405 177.584 -0.117 0.000 1.201 84 A CA 0.271 52.337 52.037 0.048 0.000 0.843 84 A CB -0.545 18.452 19.000 -0.005 0.000 0.873 84 A HN 0.878 nan 8.150 nan 0.000 0.492 85 R N -1.679 118.699 120.500 -0.202 0.000 2.487 85 R HA 0.232 4.560 4.340 -0.021 0.000 0.272 85 R C -0.695 175.197 176.300 -0.679 0.000 0.928 85 R CA -0.236 55.602 56.100 -0.436 0.000 1.077 85 R CB -0.125 29.939 30.300 -0.393 0.000 1.265 85 R HN 0.454 nan 8.270 nan 0.000 0.537 86 H N 1.211 120.061 119.070 -0.367 0.000 2.459 86 H HA 0.436 4.980 4.556 -0.021 0.000 0.332 86 H C -0.618 174.490 175.328 -0.366 0.000 1.094 86 H CA -0.495 55.356 56.048 -0.328 0.000 1.224 86 H CB 0.939 30.650 29.762 -0.084 0.000 1.449 86 H HN 0.113 nan 8.280 nan 0.000 0.484 87 H N 0.185 119.321 119.070 0.110 0.000 2.855 87 H HA 0.147 4.692 4.556 -0.019 0.000 0.363 87 H C 0.822 176.328 175.328 0.297 0.000 1.185 87 H CA -0.384 55.799 56.048 0.225 0.000 1.174 87 H CB 1.631 31.548 29.762 0.258 0.000 1.857 87 H HN 0.752 nan 8.280 nan 0.000 0.565 88 T N -1.489 113.364 114.554 0.499 0.000 2.781 88 T HA -0.006 4.332 4.350 -0.021 0.000 0.252 88 T C 0.798 175.780 174.700 0.470 0.000 1.039 88 T CA 0.363 62.708 62.100 0.409 0.000 1.147 88 T CB -0.119 68.927 68.868 0.296 0.000 0.865 88 T HN 0.300 nan 8.240 nan 0.000 0.423 89 F N 3.308 123.443 119.950 0.308 0.000 2.408 89 F HA 0.560 5.074 4.527 -0.021 0.000 0.344 89 F C -0.932 175.040 175.800 0.287 0.000 1.112 89 F CA -1.980 56.124 58.000 0.174 0.000 1.096 89 F CB 0.865 39.890 39.000 0.041 0.000 1.129 89 F HN 0.341 nan 8.300 nan 0.000 0.486 90 F N 2.108 121.715 119.950 -0.572 0.000 2.713 90 F HA 0.559 5.075 4.527 -0.018 0.000 0.311 90 F C -1.774 173.663 175.800 -0.605 0.000 1.141 90 F CA -1.243 56.533 58.000 -0.374 0.000 0.939 90 F CB 1.126 40.124 39.000 -0.004 0.000 1.325 90 F HN 0.346 nan 8.300 nan 0.000 0.453 91 E N 2.194 122.206 120.200 -0.313 0.000 2.191 91 E HA 0.415 4.753 4.350 -0.021 0.000 0.278 91 E C -1.275 175.197 176.600 -0.213 0.000 0.972 91 E CA -0.951 55.220 56.400 -0.382 0.000 0.804 91 E CB 2.223 31.774 29.700 -0.248 0.000 1.110 91 E HN 0.697 nan 8.360 nan 0.000 0.394 92 M N 4.802 124.220 119.600 -0.304 0.000 2.114 92 M HA 0.316 4.784 4.480 -0.021 0.000 0.332 92 M C -1.577 174.549 176.300 -0.289 0.000 1.014 92 M CA -0.613 54.565 55.300 -0.204 0.000 0.956 92 M CB 0.540 33.045 32.600 -0.158 0.000 1.551 92 M HN 0.407 nan 8.290 nan 0.000 0.427 93 L N 4.912 125.834 121.223 -0.501 0.000 2.290 93 L HA 0.691 5.019 4.340 -0.021 0.000 0.284 93 L C 0.466 176.904 176.870 -0.720 0.000 1.078 93 L CA -0.493 53.799 54.840 -0.914 0.000 0.815 93 L CB 0.858 41.865 42.059 -1.754 0.000 1.162 93 L HN 0.840 nan 8.230 nan 0.000 0.435 94 G N 2.740 111.358 108.800 -0.304 0.000 2.620 94 G HA2 0.453 4.400 3.960 -0.021 0.000 0.301 94 G HA3 0.453 4.400 3.960 -0.021 0.000 0.301 94 G C -1.489 173.128 174.900 -0.472 0.000 1.347 94 G CA -0.649 44.268 45.100 -0.306 0.000 0.971 94 G HN 0.622 nan 8.290 nan 0.000 0.488 95 N N -0.153 118.037 118.700 -0.850 0.000 2.272 95 N HA 0.700 5.428 4.740 -0.021 0.000 0.305 95 N C -1.726 173.171 175.510 -1.021 0.000 1.103 95 N CA -0.596 51.824 53.050 -1.051 0.000 0.791 95 N CB 2.423 39.913 38.487 -1.662 0.000 1.356 95 N HN 0.226 nan 8.380 nan 0.000 0.486 96 F N -0.339 119.492 119.950 -0.198 0.000 2.556 96 F HA 0.403 4.917 4.527 -0.021 0.000 0.314 96 F C 0.328 175.725 175.800 -0.672 0.000 1.106 96 F CA -0.919 56.841 58.000 -0.399 0.000 0.911 96 F CB 2.289 40.896 39.000 -0.656 0.000 1.190 96 F HN 0.461 nan 8.300 nan 0.000 0.448 97 S N 3.140 118.541 115.700 -0.498 0.000 2.530 97 S HA 0.601 5.059 4.470 -0.021 0.000 0.322 97 S C -1.085 173.227 174.600 -0.481 0.000 1.085 97 S CA -0.452 57.340 58.200 -0.680 0.000 1.096 97 S CB -0.035 62.560 63.200 -1.009 0.000 0.988 97 S HN 0.476 nan 8.310 nan 0.000 0.466 98 F N 3.686 123.556 119.950 -0.134 0.000 2.359 98 F HA 0.423 4.937 4.527 -0.021 0.000 0.355 98 F C 1.572 177.309 175.800 -0.105 0.000 1.132 98 F CA -0.358 57.553 58.000 -0.148 0.000 1.246 98 F CB 0.546 39.400 39.000 -0.243 0.000 1.569 98 F HN 0.904 nan 8.300 nan 0.000 0.561 99 G N 1.241 110.068 108.800 0.045 0.000 2.273 99 G HA2 -0.307 3.641 3.960 -0.021 0.000 0.280 99 G HA3 -0.307 3.641 3.960 -0.021 0.000 0.280 99 G C 0.300 175.177 174.900 -0.038 0.000 1.047 99 G CA 0.602 45.690 45.100 -0.020 0.000 0.869 99 G HN 0.559 nan 8.290 nan 0.000 0.502 100 D N -0.534 119.815 120.400 -0.086 0.000 2.838 100 D HA 0.238 4.866 4.640 -0.021 0.000 0.245 100 D C 1.297 177.609 176.300 0.021 0.000 1.424 100 D CA 0.642 54.614 54.000 -0.048 0.000 1.214 100 D CB 0.139 40.883 40.800 -0.093 0.000 0.937 100 D HN 0.462 nan 8.370 nan 0.000 0.232 101 Y N -1.115 119.243 120.300 0.098 0.000 2.408 101 Y HA 0.525 5.062 4.550 -0.021 0.000 0.324 101 Y C -0.140 175.914 175.900 0.256 0.000 1.302 101 Y CA -1.057 57.125 58.100 0.136 0.000 1.384 101 Y CB 0.388 38.928 38.460 0.133 0.000 1.367 101 Y HN 0.097 nan 8.280 nan 0.000 0.525 102 F N -0.096 119.966 119.950 0.186 0.000 3.345 102 F HA 0.440 4.954 4.527 -0.021 0.000 0.253 102 F C 1.366 177.210 175.800 0.074 0.000 1.576 102 F CA -1.447 56.595 58.000 0.070 0.000 0.970 102 F CB 0.396 39.377 39.000 -0.033 0.000 1.808 102 F HN 0.480 nan 8.300 nan 0.000 0.354 103 K N 0.308 120.330 120.400 -0.630 0.000 1.991 103 K HA -0.166 4.142 4.320 -0.021 0.000 0.212 103 K C 1.688 178.078 176.600 -0.350 0.000 1.049 103 K CA 2.054 57.849 56.287 -0.820 0.000 0.932 103 K CB -0.706 31.088 32.500 -1.177 0.000 0.717 103 K HN 0.310 nan 8.250 nan 0.000 0.441 104 L N 2.169 123.227 121.223 -0.275 0.000 1.989 104 L HA -0.200 4.128 4.340 -0.021 0.000 0.211 104 L C 1.649 178.362 176.870 -0.261 0.000 1.071 104 L CA 1.977 56.659 54.840 -0.263 0.000 0.749 104 L CB -0.603 41.332 42.059 -0.206 0.000 0.890 104 L HN 0.167 nan 8.230 nan 0.000 0.431 105 D N -0.434 119.841 120.400 -0.208 0.000 2.178 105 D HA -0.108 4.519 4.640 -0.021 0.000 0.202 105 D C 2.112 178.185 176.300 -0.379 0.000 0.974 105 D CA 1.281 55.028 54.000 -0.422 0.000 0.841 105 D CB 0.078 40.595 40.800 -0.471 0.000 0.953 105 D HN 0.518 nan 8.370 nan 0.000 0.478 106 A N 1.058 123.902 122.820 0.040 0.000 1.877 106 A HA -0.148 4.159 4.320 -0.021 0.000 0.216 106 A C 2.349 179.924 177.584 -0.015 0.000 1.186 106 A CA 0.873 53.040 52.037 0.217 0.000 0.620 106 A CB -0.688 18.509 19.000 0.328 0.000 0.822 106 A HN 0.161 nan 8.150 nan 0.000 0.443 107 I N -0.298 120.172 120.570 -0.167 0.000 2.226 107 I HA -0.253 3.905 4.170 -0.021 0.000 0.245 107 I C 2.383 178.329 176.117 -0.286 0.000 1.100 107 I CA 1.051 62.128 61.300 -0.371 0.000 1.374 107 I CB -0.298 37.241 38.000 -0.768 0.000 1.057 107 I HN 0.306 nan 8.210 nan 0.000 0.413 108 L N -0.370 120.683 121.223 -0.283 0.000 2.017 108 L HA -0.220 4.107 4.340 -0.021 0.000 0.208 108 L C 2.561 179.402 176.870 -0.047 0.000 1.073 108 L CA 1.614 56.340 54.840 -0.190 0.000 0.745 108 L CB -0.693 41.182 42.059 -0.307 0.000 0.894 108 L HN 0.159 nan 8.230 nan 0.000 0.432 109 F N 0.063 119.984 119.950 -0.049 0.000 2.095 109 F HA -0.315 4.200 4.527 -0.019 0.000 0.298 109 F C 2.684 178.448 175.800 -0.060 0.000 1.104 109 F CA 0.836 58.847 58.000 0.019 0.000 1.232 109 F CB -0.348 38.735 39.000 0.138 0.000 0.987 109 F HN 0.085 nan 8.300 nan 0.000 0.475 110 A N 0.081 122.923 122.820 0.036 0.000 1.877 110 A HA -0.256 4.052 4.320 -0.021 0.000 0.216 110 A C 2.111 179.710 177.584 0.025 0.000 1.186 110 A CA 1.315 53.161 52.037 -0.318 0.000 0.620 110 A CB -1.505 16.974 19.000 -0.868 0.000 0.822 110 A HN 0.712 nan 8.150 nan 0.000 0.443 111 W N 0.130 121.402 121.300 -0.047 0.000 2.358 111 W HA -0.190 4.458 4.660 -0.020 0.000 0.303 111 W C 1.807 178.338 176.519 0.020 0.000 1.208 111 W CA 1.750 59.136 57.345 0.067 0.000 1.274 111 W CB -0.206 29.310 29.460 0.094 0.000 1.138 111 W HN 0.360 nan 8.180 nan 0.000 0.515 112 L N 1.046 122.300 121.223 0.052 0.000 2.017 112 L HA -0.223 4.105 4.340 -0.021 0.000 0.208 112 L C 2.553 179.235 176.870 -0.314 0.000 1.073 112 L CA 1.885 56.696 54.840 -0.048 0.000 0.745 112 L CB -1.472 40.650 42.059 0.104 0.000 0.894 112 L HN 0.030 nan 8.230 nan 0.000 0.432 113 L N -0.963 119.831 121.223 -0.716 0.000 2.046 113 L HA -0.201 4.127 4.340 -0.021 0.000 0.208 113 L C 2.261 178.788 176.870 -0.571 0.000 1.077 113 L CA 1.846 55.954 54.840 -1.220 0.000 0.747 113 L CB -0.580 40.468 42.059 -1.685 0.000 0.896 113 L HN 0.285 nan 8.230 nan 0.000 0.432 114 L N -1.111 119.979 121.223 -0.222 0.000 2.056 114 L HA -0.132 4.196 4.340 -0.021 0.000 0.207 114 L C 2.174 178.976 176.870 -0.113 0.000 1.078 114 L CA 1.814 56.646 54.840 -0.014 0.000 0.749 114 L CB -0.847 41.249 42.059 0.063 0.000 0.901 114 L HN 0.555 nan 8.230 nan 0.000 0.433 115 T N -5.732 108.625 114.554 -0.328 0.000 2.985 115 T HA 0.066 4.403 4.350 -0.021 0.000 0.254 115 T C 0.929 175.533 174.700 -0.160 0.000 1.021 115 T CA -0.101 61.781 62.100 -0.364 0.000 0.957 115 T CB 0.201 68.553 68.868 -0.860 0.000 1.047 115 T HN 0.061 nan 8.240 nan 0.000 0.511 116 S N 2.154 117.819 115.700 -0.058 0.000 2.549 116 S HA 0.049 4.507 4.470 -0.021 0.000 0.283 116 S C 1.531 176.172 174.600 0.068 0.000 1.320 116 S CA -0.055 58.189 58.200 0.072 0.000 1.058 116 S CB 0.733 64.097 63.200 0.273 0.000 0.882 116 S HN 0.648 nan 8.310 nan 0.000 0.498 117 E N 3.904 124.123 120.200 0.030 0.000 2.267 117 E HA -0.206 4.132 4.350 -0.021 0.000 0.197 117 E C 1.295 177.863 176.600 -0.054 0.000 0.998 117 E CA 1.200 57.600 56.400 0.000 0.000 0.830 117 E CB -0.128 29.569 29.700 -0.006 0.000 0.751 117 E HN 0.715 nan 8.360 nan 0.000 0.491 118 K N -0.606 119.728 120.400 -0.109 0.000 2.296 118 K HA -0.018 4.289 4.320 -0.021 0.000 0.200 118 K C 0.420 176.640 176.600 -0.634 0.000 1.048 118 K CA 1.058 57.110 56.287 -0.392 0.000 0.966 118 K CB 0.071 32.276 32.500 -0.491 0.000 0.754 118 K HN 0.228 nan 8.250 nan 0.000 0.466 119 W N -1.274 120.004 121.300 -0.038 0.000 4.187 119 W HA 0.214 4.861 4.660 -0.022 0.000 0.641 119 W C 1.245 177.807 176.519 0.072 0.000 3.211 119 W CA -0.850 56.444 57.345 -0.085 0.000 1.093 119 W CB -0.669 28.599 29.460 -0.320 0.000 2.402 119 W HN -0.305 nan 8.180 nan 0.000 0.443 120 F N 1.083 121.133 119.950 0.166 0.000 2.325 120 F HA 0.140 4.655 4.527 -0.022 0.000 0.299 120 F C 1.942 177.734 175.800 -0.014 0.000 1.090 120 F CA 0.966 58.982 58.000 0.025 0.000 1.392 120 F CB -1.619 37.359 39.000 -0.036 0.000 1.053 120 F HN 0.258 nan 8.300 nan 0.000 0.521 121 A N 0.488 123.407 122.820 0.166 0.000 2.822 121 A HA -0.250 4.058 4.320 -0.021 0.000 0.287 121 A C 0.453 178.064 177.584 0.045 0.000 1.479 121 A CA 0.200 52.279 52.037 0.069 0.000 0.779 121 A CB -2.514 16.525 19.000 0.065 0.000 1.022 121 A HN 0.265 nan 8.150 nan 0.000 0.532 122 L N 0.342 121.583 121.223 0.029 0.000 2.461 122 L HA 0.270 4.598 4.340 -0.021 0.000 0.272 122 L C -1.476 175.420 176.870 0.043 0.000 1.197 122 L CA -1.529 53.331 54.840 0.034 0.000 0.836 122 L CB 0.185 42.261 42.059 0.027 0.000 1.105 122 L HN 0.247 nan 8.230 nan 0.000 0.477 123 P HA 0.060 nan 4.420 nan 0.000 0.265 123 P C -0.154 177.198 177.300 0.088 0.000 1.222 123 P CA -0.056 63.099 63.100 0.092 0.000 0.767 123 P CB 0.538 32.303 31.700 0.109 0.000 0.801 124 K N 2.678 123.114 120.400 0.061 0.000 2.152 124 K HA -0.171 4.137 4.320 -0.021 0.000 0.206 124 K C 1.790 178.487 176.600 0.161 0.000 1.048 124 K CA 1.367 57.732 56.287 0.130 0.000 0.933 124 K CB 0.026 32.665 32.500 0.232 0.000 0.721 124 K HN 0.572 nan 8.250 nan 0.000 0.447 125 E N 1.243 121.494 120.200 0.086 0.000 2.338 125 E HA -0.193 4.144 4.350 -0.021 0.000 0.197 125 E C 1.226 177.834 176.600 0.014 0.000 1.007 125 E CA 1.029 57.446 56.400 0.029 0.000 0.849 125 E CB -0.069 29.642 29.700 0.018 0.000 0.774 125 E HN 0.332 nan 8.360 nan 0.000 0.506 126 R N 0.400 120.919 120.500 0.032 0.000 2.334 126 R HA 0.325 4.653 4.340 -0.021 0.000 0.216 126 R C 0.419 176.791 176.300 0.119 0.000 0.905 126 R CA -0.101 55.980 56.100 -0.033 0.000 1.064 126 R CB 0.292 30.381 30.300 -0.353 0.000 1.046 126 R HN 0.091 nan 8.270 nan 0.000 0.508 127 L N 0.964 122.311 121.223 0.206 0.000 2.289 127 L HA 0.324 4.652 4.340 -0.021 0.000 0.285 127 L C -0.816 176.204 176.870 0.249 0.000 1.049 127 L CA -0.609 54.437 54.840 0.344 0.000 0.804 127 L CB 0.711 43.013 42.059 0.405 0.000 1.195 127 L HN -0.080 nan 8.230 nan 0.000 0.428 128 W N 3.000 124.372 121.300 0.121 0.000 2.706 128 W HA 0.689 5.337 4.660 -0.021 0.000 0.346 128 W C -0.550 175.942 176.519 -0.045 0.000 1.071 128 W CA -0.740 56.606 57.345 0.002 0.000 1.206 128 W CB 1.798 31.255 29.460 -0.006 0.000 1.413 128 W HN 0.181 nan 8.180 nan 0.000 0.542 129 V N -0.673 119.219 119.914 -0.036 0.000 2.876 129 V HA 0.929 5.037 4.120 -0.021 0.000 0.312 129 V C -0.402 175.642 176.094 -0.084 0.000 1.085 129 V CA -0.997 61.160 62.300 -0.238 0.000 0.945 129 V CB 1.184 32.317 31.823 -1.150 0.000 1.017 129 V HN 0.598 nan 8.190 nan 0.000 0.428 130 T N 0.840 115.436 114.554 0.071 0.000 2.885 130 T HA 0.874 5.212 4.350 -0.021 0.000 0.285 130 T C -0.317 174.503 174.700 0.201 0.000 1.019 130 T CA -0.284 61.897 62.100 0.135 0.000 1.010 130 T CB 1.504 70.503 68.868 0.219 0.000 1.022 130 T HN 2.026 nan 8.240 nan 0.000 0.466 131 V N 0.141 120.205 119.914 0.249 0.000 3.040 131 V HA 0.661 4.768 4.120 -0.021 0.000 0.312 131 V C -0.847 175.477 176.094 0.384 0.000 1.115 131 V CA -1.514 60.995 62.300 0.348 0.000 0.998 131 V CB 1.415 33.474 31.823 0.393 0.000 1.042 131 V HN 0.892 nan 8.190 nan 0.000 0.433 132 Y N 1.442 121.902 120.300 0.267 0.000 2.511 132 Y HA 0.180 4.718 4.550 -0.020 0.000 0.332 132 Y C 1.699 177.726 175.900 0.212 0.000 1.177 132 Y CA 0.509 58.762 58.100 0.254 0.000 1.422 132 Y CB 0.988 39.637 38.460 0.315 0.000 1.271 132 Y HN 1.052 nan 8.280 nan 0.000 0.550 133 E N 1.799 121.945 120.200 -0.089 0.000 2.097 133 E HA -0.241 4.097 4.350 -0.021 0.000 0.196 133 E C 1.665 178.204 176.600 -0.102 0.000 1.000 133 E CA 1.897 58.236 56.400 -0.101 0.000 0.804 133 E CB 0.094 29.694 29.700 -0.168 0.000 0.740 133 E HN 0.745 nan 8.360 nan 0.000 0.454 134 S N -0.202 115.373 115.700 -0.208 0.000 2.562 134 S HA -0.058 4.400 4.470 -0.021 0.000 0.221 134 S C 0.753 175.405 174.600 0.087 0.000 0.975 134 S CA 0.184 58.346 58.200 -0.063 0.000 0.918 134 S CB 0.274 63.429 63.200 -0.076 0.000 0.772 134 S HN 0.101 nan 8.310 nan 0.000 0.531 135 D N 2.443 122.950 120.400 0.179 0.000 2.619 135 D HA 0.177 4.805 4.640 -0.021 0.000 0.224 135 D C 0.051 176.465 176.300 0.189 0.000 1.133 135 D CA -0.170 53.974 54.000 0.239 0.000 1.017 135 D CB 0.023 41.044 40.800 0.367 0.000 1.077 135 D HN 0.105 nan 8.370 nan 0.000 0.503 136 D N 1.452 121.923 120.400 0.118 0.000 2.178 136 D HA -0.145 4.483 4.640 -0.021 0.000 0.201 136 D C 1.528 177.899 176.300 0.118 0.000 0.980 136 D CA 0.832 54.889 54.000 0.095 0.000 0.842 136 D CB 0.364 41.183 40.800 0.032 0.000 0.948 136 D HN 0.592 nan 8.370 nan 0.000 0.472 137 E N 0.765 121.008 120.200 0.071 0.000 2.051 137 E HA -0.127 4.210 4.350 -0.021 0.000 0.192 137 E C 2.155 178.751 176.600 -0.007 0.000 0.991 137 E CA 1.058 57.461 56.400 0.005 0.000 0.799 137 E CB -0.059 29.605 29.700 -0.061 0.000 0.748 137 E HN 0.187 nan 8.360 nan 0.000 0.449 138 A N 0.767 123.609 122.820 0.036 0.000 1.902 138 A HA -0.225 4.083 4.320 -0.021 0.000 0.217 138 A C 2.024 179.726 177.584 0.197 0.000 1.181 138 A CA 1.387 53.472 52.037 0.080 0.000 0.623 138 A CB -0.840 18.332 19.000 0.286 0.000 0.818 138 A HN 0.398 nan 8.150 nan 0.000 0.443 139 Y N 0.363 120.755 120.300 0.154 0.000 2.097 139 Y HA -0.246 4.292 4.550 -0.020 0.000 0.282 139 Y C 2.582 178.540 175.900 0.097 0.000 1.152 139 Y CA 2.323 60.521 58.100 0.163 0.000 1.136 139 Y CB -0.050 38.473 38.460 0.104 0.000 0.975 139 Y HN 0.411 nan 8.280 nan 0.000 0.498 140 E N 0.769 121.129 120.200 0.267 0.000 2.085 140 E HA -0.233 4.104 4.350 -0.021 0.000 0.194 140 E C 2.151 178.739 176.600 -0.019 0.000 0.994 140 E CA 1.885 58.362 56.400 0.128 0.000 0.801 140 E CB -0.425 29.320 29.700 0.076 0.000 0.743 140 E HN 0.680 nan 8.360 nan 0.000 0.453 141 I N -0.558 119.951 120.570 -0.101 0.000 2.127 141 I HA -0.282 3.876 4.170 -0.021 0.000 0.241 141 I C 2.368 178.309 176.117 -0.294 0.000 1.075 141 I CA 1.520 62.668 61.300 -0.253 0.000 1.334 141 I CB -0.459 37.300 38.000 -0.401 0.000 1.040 141 I HN 0.206 nan 8.210 nan 0.000 0.405 142 W N 0.924 122.092 121.300 -0.221 0.000 2.358 142 W HA -0.194 4.453 4.660 -0.021 0.000 0.303 142 W C 2.685 178.996 176.519 -0.346 0.000 1.208 142 W CA 1.186 58.336 57.345 -0.325 0.000 1.274 142 W CB -0.196 29.064 29.460 -0.333 0.000 1.138 142 W HN 0.156 nan 8.180 nan 0.000 0.515 143 E N 0.658 120.802 120.200 -0.092 0.000 2.028 143 E HA -0.203 4.134 4.350 -0.021 0.000 0.191 143 E C 1.789 178.341 176.600 -0.079 0.000 0.988 143 E CA 1.341 57.665 56.400 -0.127 0.000 0.799 143 E CB -0.020 29.615 29.700 -0.108 0.000 0.755 143 E HN 0.244 nan 8.360 nan 0.000 0.447 144 K N -0.670 119.691 120.400 -0.065 0.000 2.287 144 K HA 0.044 4.351 4.320 -0.021 0.000 0.199 144 K C 2.070 178.620 176.600 -0.084 0.000 1.061 144 K CA 0.271 56.524 56.287 -0.057 0.000 0.976 144 K CB 0.321 32.803 32.500 -0.029 0.000 0.898 144 K HN -0.017 nan 8.250 nan 0.000 0.492 145 E N 0.765 120.890 120.200 -0.126 0.000 2.060 145 E HA -0.057 4.281 4.350 -0.021 0.000 0.189 145 E C 2.163 178.660 176.600 -0.171 0.000 0.974 145 E CA 0.954 57.264 56.400 -0.149 0.000 0.808 145 E CB 0.019 29.602 29.700 -0.196 0.000 0.768 145 E HN -0.004 nan 8.360 nan 0.000 0.453 146 V N -0.234 119.535 119.914 -0.241 0.000 2.379 146 V HA 0.084 4.192 4.120 -0.021 0.000 0.243 146 V C 1.494 177.450 176.094 -0.230 0.000 1.035 146 V CA 1.297 63.402 62.300 -0.326 0.000 1.035 146 V CB -0.378 31.117 31.823 -0.548 0.000 0.673 146 V HN 0.483 nan 8.190 nan 0.000 0.457 147 G N 0.669 109.362 108.800 -0.178 0.000 2.167 147 G HA2 -0.163 3.785 3.960 -0.021 0.000 0.194 147 G HA3 -0.163 3.785 3.960 -0.021 0.000 0.194 147 G C -0.089 174.730 174.900 -0.134 0.000 1.027 147 G CA -0.308 44.723 45.100 -0.115 0.000 0.717 147 G HN 0.286 nan 8.290 nan 0.000 0.501 148 I N 1.029 121.478 120.570 -0.200 0.000 2.533 148 I HA 0.178 4.335 4.170 -0.021 0.000 0.284 148 I C -1.535 174.467 176.117 -0.192 0.000 1.109 148 I CA -2.132 59.032 61.300 -0.227 0.000 1.412 148 I CB -0.009 37.801 38.000 -0.316 0.000 1.396 148 I HN -0.073 nan 8.210 nan 0.000 0.543 149 P HA 0.103 nan 4.420 nan 0.000 0.264 149 P C 0.730 177.916 177.300 -0.191 0.000 1.183 149 P CA -0.041 62.963 63.100 -0.160 0.000 0.763 149 P CB 0.437 32.037 31.700 -0.167 0.000 0.807 150 R N 2.673 123.099 120.500 -0.123 0.000 2.170 150 R HA -0.177 4.151 4.340 -0.021 0.000 0.242 150 R C 1.836 178.081 176.300 -0.092 0.000 1.145 150 R CA 1.339 57.390 56.100 -0.083 0.000 0.984 150 R CB -0.285 30.035 30.300 0.035 0.000 0.869 150 R HN 0.640 nan 8.270 nan 0.000 0.455 151 E N 0.891 121.012 120.200 -0.131 0.000 2.409 151 E HA -0.180 4.158 4.350 -0.021 0.000 0.198 151 E C 0.947 177.373 176.600 -0.290 0.000 1.024 151 E CA 0.971 57.286 56.400 -0.141 0.000 0.861 151 E CB 0.008 29.630 29.700 -0.130 0.000 0.788 151 E HN 0.345 nan 8.360 nan 0.000 0.521 152 R N 0.631 120.865 120.500 -0.443 0.000 2.509 152 R HA 0.396 4.723 4.340 -0.021 0.000 0.300 152 R C 0.112 176.231 176.300 -0.302 0.000 0.985 152 R CA -0.124 55.560 56.100 -0.694 0.000 1.092 152 R CB 0.585 30.224 30.300 -1.103 0.000 1.237 152 R HN 0.125 nan 8.270 nan 0.000 0.546 153 I N 2.296 122.741 120.570 -0.208 0.000 2.330 153 I HA 0.311 4.469 4.170 -0.021 0.000 0.289 153 I C -0.376 175.749 176.117 0.014 0.000 1.001 153 I CA -0.703 60.487 61.300 -0.183 0.000 1.193 153 I CB 1.445 39.206 38.000 -0.398 0.000 1.345 153 I HN -0.191 nan 8.210 nan 0.000 0.461 154 I N 6.229 126.827 120.570 0.046 0.000 2.378 154 I HA 0.402 4.560 4.170 -0.021 0.000 0.291 154 I C 0.241 176.437 176.117 0.131 0.000 0.992 154 I CA -0.618 60.735 61.300 0.088 0.000 1.154 154 I CB 1.484 39.502 38.000 0.028 0.000 1.315 154 I HN 0.529 nan 8.210 nan 0.000 0.448 155 R N 6.090 126.680 120.500 0.150 0.000 2.265 155 R HA 0.591 4.918 4.340 -0.021 0.000 0.314 155 R C -0.694 175.672 176.300 0.109 0.000 1.053 155 R CA -0.585 55.607 56.100 0.153 0.000 0.931 155 R CB 1.515 31.883 30.300 0.112 0.000 1.024 155 R HN 0.409 nan 8.270 nan 0.000 0.457 156 I N 2.399 123.061 120.570 0.153 0.000 2.406 156 I HA 0.299 4.457 4.170 -0.021 0.000 0.290 156 I C 0.919 177.136 176.117 0.168 0.000 0.999 156 I CA -0.308 61.085 61.300 0.155 0.000 1.124 156 I CB 1.402 39.523 38.000 0.201 0.000 1.289 156 I HN 0.732 nan 8.210 nan 0.000 0.441 157 G N 4.618 113.471 108.800 0.088 0.000 2.630 157 G HA2 0.174 4.122 3.960 -0.021 0.000 0.223 157 G HA3 0.174 4.122 3.960 -0.021 0.000 0.223 157 G C -0.290 174.709 174.900 0.165 0.000 1.434 157 G CA -0.285 44.828 45.100 0.022 0.000 1.057 157 G HN 0.541 nan 8.290 nan 0.000 0.570 158 D N 1.242 121.702 120.400 0.100 0.000 2.600 158 D HA 0.028 4.656 4.640 -0.021 0.000 0.226 158 D C 1.145 177.496 176.300 0.086 0.000 1.119 158 D CA -0.124 53.953 54.000 0.128 0.000 1.051 158 D CB 0.087 40.908 40.800 0.035 0.000 1.106 158 D HN 0.437 nan 8.370 nan 0.000 0.491 159 N N 0.287 119.056 118.700 0.114 0.000 2.521 159 N HA -0.125 4.603 4.740 -0.021 0.000 0.188 159 N C 0.656 176.210 175.510 0.074 0.000 1.146 159 N CA 0.209 53.309 53.050 0.083 0.000 0.893 159 N CB 0.236 38.779 38.487 0.093 0.000 0.975 159 N HN 0.151 nan 8.380 nan 0.000 0.451 160 K N -0.250 120.199 120.400 0.081 0.000 2.397 160 K HA 0.225 4.533 4.320 -0.021 0.000 0.202 160 K C 0.459 177.083 176.600 0.041 0.000 1.022 160 K CA 0.286 56.612 56.287 0.065 0.000 1.141 160 K CB 0.332 32.880 32.500 0.080 0.000 0.857 160 K HN 0.276 nan 8.250 nan 0.000 0.514 161 G N 0.492 109.311 108.800 0.031 0.000 2.141 161 G HA2 -0.226 3.722 3.960 -0.021 0.000 0.242 161 G HA3 -0.226 3.722 3.960 -0.021 0.000 0.242 161 G C -0.071 174.829 174.900 0.001 0.000 0.982 161 G CA 0.037 45.145 45.100 0.013 0.000 0.662 161 G HN 0.491 nan 8.290 nan 0.000 0.527 162 A N -0.947 121.872 122.820 -0.001 0.000 2.606 162 A HA 0.859 5.167 4.320 -0.021 0.000 0.293 162 A C -3.073 174.483 177.584 -0.046 0.000 1.082 162 A CA -1.161 50.864 52.037 -0.019 0.000 0.685 162 A CB 1.276 20.272 19.000 -0.006 0.000 1.284 162 A HN 0.094 nan 8.150 nan 0.000 0.408 163 P HA 0.275 nan 4.420 nan 0.000 0.260 163 P C -0.652 176.538 177.300 -0.184 0.000 1.185 163 P CA 1.243 64.206 63.100 -0.228 0.000 0.763 163 P CB -0.260 31.310 31.700 -0.216 0.000 0.776 164 Y N 0.302 120.491 120.300 -0.185 0.000 4.929 164 Y HA -0.273 4.265 4.550 -0.020 0.000 0.253 164 Y C 0.913 176.694 175.900 -0.200 0.000 0.946 164 Y CA 0.788 58.619 58.100 -0.449 0.000 1.905 164 Y CB -2.473 35.504 38.460 -0.805 0.000 1.400 164 Y HN 0.451 nan 8.280 nan 0.000 0.531 165 A N 1.018 123.869 122.820 0.052 0.000 2.415 165 A HA 0.663 4.971 4.320 -0.021 0.000 0.309 165 A C 0.457 178.125 177.584 0.140 0.000 1.356 165 A CA 0.679 52.770 52.037 0.089 0.000 0.998 165 A CB 0.560 19.591 19.000 0.052 0.000 1.145 165 A HN 0.520 nan 8.150 nan 0.000 0.545 166 S N 1.297 117.117 115.700 0.201 0.000 2.537 166 S HA 0.345 4.802 4.470 -0.021 0.000 0.271 166 S C -0.286 174.469 174.600 0.258 0.000 1.148 166 S CA -0.576 57.776 58.200 0.254 0.000 0.868 166 S CB 1.132 64.565 63.200 0.389 0.000 1.115 166 S HN 0.513 nan 8.310 nan 0.000 0.461 167 D N 2.136 122.687 120.400 0.251 0.000 2.310 167 D HA 0.028 4.655 4.640 -0.021 0.000 0.212 167 D C 0.415 176.882 176.300 0.279 0.000 0.965 167 D CA 1.027 55.184 54.000 0.261 0.000 0.879 167 D CB -0.144 40.804 40.800 0.248 0.000 0.921 167 D HN 0.535 nan 8.370 nan 0.000 0.510 168 N N -0.756 118.120 118.700 0.294 0.000 2.275 168 N HA 0.136 4.863 4.740 -0.021 0.000 0.236 168 N C -1.021 174.515 175.510 0.044 0.000 1.154 168 N CA -0.206 52.998 53.050 0.258 0.000 0.866 168 N CB 0.500 39.226 38.487 0.399 0.000 1.093 168 N HN -0.035 nan 8.380 nan 0.000 0.515 169 F N 0.351 120.246 119.950 -0.092 0.000 2.553 169 F HA 0.369 4.884 4.527 -0.020 0.000 0.335 169 F C -1.367 174.487 175.800 0.089 0.000 1.148 169 F CA -1.201 56.710 58.000 -0.148 0.000 0.963 169 F CB 0.837 39.674 39.000 -0.272 0.000 1.217 169 F HN -0.018 nan 8.300 nan 0.000 0.441 170 W N 7.327 128.476 121.300 -0.252 0.000 2.390 170 W HA 0.553 5.200 4.660 -0.021 0.000 0.312 170 W C -1.128 175.363 176.519 -0.046 0.000 1.123 170 W CA -0.219 57.089 57.345 -0.063 0.000 1.202 170 W CB 1.195 30.602 29.460 -0.089 0.000 1.251 170 W HN 0.479 nan 8.180 nan 0.000 0.511 171 Q N 5.899 125.295 119.800 -0.673 0.000 2.353 171 Q HA 0.213 4.540 4.340 -0.021 0.000 0.268 171 Q C 1.074 176.397 176.000 -1.129 0.000 1.045 171 Q CA -0.693 54.774 55.803 -0.560 0.000 0.811 171 Q CB 2.533 31.151 28.738 -0.200 0.000 1.305 171 Q HN 0.771 nan 8.270 nan 0.000 0.447 172 M N 1.114 120.298 119.600 -0.693 0.000 2.132 172 M HA 0.020 4.488 4.480 -0.021 0.000 0.263 172 M C 0.337 176.529 176.300 -0.180 0.000 1.065 172 M CA 2.051 57.120 55.300 -0.385 0.000 1.122 172 M CB 0.273 32.917 32.600 0.074 0.000 1.365 172 M HN 0.754 nan 8.290 nan 0.000 0.411 173 G N -1.524 107.176 108.800 -0.166 0.000 2.561 173 G HA2 0.144 4.092 3.960 -0.021 0.000 0.310 173 G HA3 0.144 4.092 3.960 -0.021 0.000 0.310 173 G C -0.966 173.869 174.900 -0.108 0.000 1.292 173 G CA -0.141 44.880 45.100 -0.132 0.000 0.811 173 G HN 0.125 nan 8.290 nan 0.000 0.482 174 D N 0.111 120.463 120.400 -0.080 0.000 2.218 174 D HA 0.027 4.655 4.640 -0.021 0.000 0.204 174 D C 1.603 177.884 176.300 -0.032 0.000 0.976 174 D CA 1.971 55.938 54.000 -0.055 0.000 0.853 174 D CB 0.040 40.813 40.800 -0.045 0.000 0.939 174 D HN 0.586 nan 8.370 nan 0.000 0.481 175 T N -3.322 111.220 114.554 -0.021 0.000 2.916 175 T HA 0.652 4.989 4.350 -0.021 0.000 0.292 175 T C 0.354 175.064 174.700 0.016 0.000 1.064 175 T CA -0.206 61.895 62.100 0.002 0.000 1.011 175 T CB 2.932 71.805 68.868 0.008 0.000 1.152 175 T HN 0.235 nan 8.240 nan 0.000 0.510 176 G N 1.014 109.840 108.800 0.043 0.000 2.462 176 G HA2 0.206 4.154 3.960 -0.021 0.000 0.685 176 G HA3 0.206 4.154 3.960 -0.021 0.000 0.685 176 G C -3.355 171.600 174.900 0.091 0.000 1.295 176 G CA -0.976 44.167 45.100 0.072 0.000 0.941 176 G HN 0.808 nan 8.290 nan 0.000 0.554 177 P HA 0.432 nan 4.420 nan 0.000 0.265 177 P C 0.531 177.888 177.300 0.095 0.000 1.193 177 P CA 0.627 63.792 63.100 0.109 0.000 0.765 177 P CB 0.356 32.114 31.700 0.096 0.000 0.823 178 C N 1.028 120.376 119.300 0.081 0.000 3.320 178 C HA 1.003 5.451 4.460 -0.021 0.000 0.335 178 C C -0.174 174.747 174.990 -0.115 0.000 1.430 178 C CA -0.203 58.825 59.018 0.016 0.000 1.271 178 C CB 1.360 29.147 27.740 0.078 0.000 1.609 178 C HN 0.813 nan 8.230 nan 0.000 0.457 179 G N -0.073 108.378 108.800 -0.582 0.000 2.328 179 G HA2 0.637 4.585 3.960 -0.021 0.000 0.295 179 G HA3 0.637 4.585 3.960 -0.021 0.000 0.295 179 G C -3.712 170.638 174.900 -0.917 0.000 1.413 179 G CA -0.710 44.010 45.100 -0.634 0.000 0.817 179 G HN 0.631 nan 8.290 nan 0.000 0.546 180 P HA 0.426 nan 4.420 nan 0.000 0.269 180 P C 0.241 177.511 177.300 -0.050 0.000 1.209 180 P CA -0.183 62.862 63.100 -0.091 0.000 0.776 180 P CB 0.630 32.544 31.700 0.357 0.000 0.876 181 C N -0.682 118.596 119.300 -0.037 0.000 3.171 181 C HA 0.880 5.328 4.460 -0.021 0.000 0.308 181 C C -0.417 174.583 174.990 0.018 0.000 1.334 181 C CA -0.594 58.326 59.018 -0.164 0.000 1.473 181 C CB 1.332 28.985 27.740 -0.144 0.000 1.866 181 C HN 0.559 nan 8.230 nan 0.000 0.465 182 T N 0.805 115.320 114.554 -0.066 0.000 2.861 182 T HA 0.629 4.967 4.350 -0.021 0.000 0.287 182 T C -1.056 173.721 174.700 0.129 0.000 1.003 182 T CA -0.048 62.158 62.100 0.176 0.000 0.977 182 T CB 1.118 70.242 68.868 0.426 0.000 0.996 182 T HN 0.868 nan 8.240 nan 0.000 0.448 183 E N 3.547 123.861 120.200 0.190 0.000 2.256 183 E HA 0.495 4.833 4.350 -0.021 0.000 0.267 183 E C -0.716 175.984 176.600 0.167 0.000 0.892 183 E CA -0.879 55.606 56.400 0.142 0.000 0.775 183 E CB 2.454 32.241 29.700 0.145 0.000 1.207 183 E HN 0.574 nan 8.360 nan 0.000 0.420 184 I N 2.532 123.160 120.570 0.097 0.000 2.354 184 I HA 0.337 4.495 4.170 -0.021 0.000 0.292 184 I C -0.775 175.401 176.117 0.097 0.000 0.989 184 I CA -0.559 60.842 61.300 0.169 0.000 1.188 184 I CB 0.519 38.672 38.000 0.253 0.000 1.342 184 I HN 0.302 nan 8.210 nan 0.000 0.457 185 F N 5.278 125.349 119.950 0.202 0.000 2.492 185 F HA 0.439 4.955 4.527 -0.019 0.000 0.327 185 F C -0.399 175.589 175.800 0.315 0.000 1.079 185 F CA -0.762 57.377 58.000 0.231 0.000 0.967 185 F CB 1.410 40.518 39.000 0.179 0.000 1.169 185 F HN 0.279 nan 8.300 nan 0.000 0.472 186 Y N 1.805 122.278 120.300 0.288 0.000 2.341 186 Y HA 0.332 4.870 4.550 -0.020 0.000 0.338 186 Y C -0.633 175.303 175.900 0.059 0.000 0.965 186 Y CA -1.203 56.986 58.100 0.148 0.000 1.108 186 Y CB 1.033 39.474 38.460 -0.032 0.000 1.180 186 Y HN 0.553 nan 8.280 nan 0.000 0.458 187 D N 4.317 124.428 120.400 -0.482 0.000 2.336 187 D HA 0.063 4.691 4.640 -0.021 0.000 0.249 187 D C 0.704 176.595 176.300 -0.682 0.000 1.213 187 D CA 0.486 54.115 54.000 -0.618 0.000 0.870 187 D CB 0.406 40.947 40.800 -0.432 0.000 1.076 187 D HN 0.747 nan 8.370 nan 0.000 0.483 188 H N 3.094 121.972 119.070 -0.319 0.000 2.547 188 H HA 0.186 4.730 4.556 -0.021 0.000 0.272 188 H C 1.202 176.460 175.328 -0.116 0.000 0.989 188 H CA 0.980 56.981 56.048 -0.079 0.000 1.214 188 H CB 0.413 30.190 29.762 0.025 0.000 1.389 188 H HN 0.670 nan 8.280 nan 0.000 0.577 189 G N 1.272 109.992 108.800 -0.133 0.000 2.555 189 G HA2 -0.219 3.729 3.960 -0.021 0.000 0.686 189 G HA3 -0.219 3.729 3.960 -0.021 0.000 0.686 189 G C 0.064 174.960 174.900 -0.005 0.000 1.275 189 G CA -0.099 44.960 45.100 -0.067 0.000 0.871 189 G HN 0.305 nan 8.290 nan 0.000 0.603 190 D N -1.207 119.232 120.400 0.066 0.000 2.378 190 D HA 0.034 4.662 4.640 -0.021 0.000 0.227 190 D C 1.305 177.668 176.300 0.105 0.000 1.012 190 D CA 1.212 55.251 54.000 0.065 0.000 0.905 190 D CB -0.205 40.626 40.800 0.051 0.000 0.895 190 D HN 0.555 nan 8.370 nan 0.000 0.532 191 H N -0.444 118.636 119.070 0.016 0.000 2.547 191 H HA 0.229 4.773 4.556 -0.020 0.000 0.272 191 H C 0.258 175.617 175.328 0.052 0.000 0.989 191 H CA 0.296 56.366 56.048 0.037 0.000 1.214 191 H CB 0.279 30.064 29.762 0.038 0.000 1.389 191 H HN 0.169 nan 8.280 nan 0.000 0.577 192 I N -0.450 120.212 120.570 0.153 0.000 2.441 192 I HA 0.047 4.205 4.170 -0.021 0.000 0.295 192 I C -0.087 176.113 176.117 0.139 0.000 0.994 192 I CA -1.336 60.043 61.300 0.131 0.000 1.144 192 I CB 0.885 38.934 38.000 0.082 0.000 1.314 192 I HN 0.211 nan 8.210 nan 0.000 0.445 193 W N 5.942 127.256 121.300 0.023 0.000 2.190 193 W HA 0.522 5.170 4.660 -0.021 0.000 0.330 193 W C 0.489 177.035 176.519 0.045 0.000 1.299 193 W CA 1.236 58.598 57.345 0.028 0.000 1.215 193 W CB 0.900 30.374 29.460 0.024 0.000 1.147 193 W HN 0.768 nan 8.180 nan 0.000 0.563 194 G N 2.666 110.955 108.800 -0.853 0.000 2.321 194 G HA2 0.407 4.355 3.960 -0.021 0.000 0.339 194 G HA3 0.407 4.355 3.960 -0.021 0.000 0.339 194 G C -0.902 173.733 174.900 -0.442 0.000 1.518 194 G CA -0.539 44.095 45.100 -0.776 0.000 0.994 194 G HN 1.038 nan 8.290 nan 0.000 0.668 195 G N 0.051 108.614 108.800 -0.395 0.000 2.644 195 G HA2 0.914 4.862 3.960 -0.021 0.000 0.307 195 G HA3 0.914 4.862 3.960 -0.021 0.000 0.307 195 G C -2.620 171.863 174.900 -0.696 0.000 1.250 195 G CA -1.356 43.509 45.100 -0.391 0.000 0.996 195 G HN 0.614 nan 8.290 nan 0.000 0.489 196 P HA 0.234 nan 4.420 nan 0.000 0.273 196 P C -2.626 174.151 177.300 -0.871 0.000 1.250 196 P CA -1.262 60.818 63.100 -1.699 0.000 0.793 196 P CB 0.300 30.829 31.700 -1.952 0.000 1.011 197 P HA -0.025 nan 4.420 nan 0.000 0.266 197 P C 1.027 178.112 177.300 -0.357 0.000 1.195 197 P CA 1.196 63.943 63.100 -0.589 0.000 0.768 197 P CB -0.172 30.979 31.700 -0.915 0.000 0.838 198 G N 1.321 110.001 108.800 -0.200 0.000 2.253 198 G HA2 -0.247 3.701 3.960 -0.021 0.000 0.251 198 G HA3 -0.247 3.701 3.960 -0.021 0.000 0.251 198 G C 0.368 175.197 174.900 -0.119 0.000 0.998 198 G CA 0.417 45.447 45.100 -0.117 0.000 0.621 198 G HN 0.909 nan 8.290 nan 0.000 0.524 199 S N 0.588 116.177 115.700 -0.186 0.000 2.652 199 S HA 0.684 5.142 4.470 -0.021 0.000 0.270 199 S C -0.850 173.682 174.600 -0.114 0.000 1.243 199 S CA -0.477 57.623 58.200 -0.167 0.000 0.999 199 S CB 2.303 65.347 63.200 -0.259 0.000 0.973 199 S HN -0.015 nan 8.310 nan 0.000 0.544 200 P HA -0.043 nan 4.420 nan 0.000 0.218 200 P C 0.419 177.714 177.300 -0.009 0.000 1.148 200 P CA 1.182 64.267 63.100 -0.025 0.000 0.822 200 P CB -0.028 31.668 31.700 -0.008 0.000 0.784 201 E N -0.540 119.593 120.200 -0.112 0.000 2.394 201 E HA -0.018 4.320 4.350 -0.021 0.000 0.191 201 E C 1.362 177.845 176.600 -0.195 0.000 1.044 201 E CA -0.080 56.197 56.400 -0.206 0.000 0.939 201 E CB -0.169 29.153 29.700 -0.630 0.000 1.089 201 E HN 0.536 nan 8.360 nan 0.000 0.456 202 E N 0.843 120.974 120.200 -0.116 0.000 2.209 202 E HA -0.250 4.087 4.350 -0.021 0.000 0.196 202 E C 1.317 177.936 176.600 0.030 0.000 0.993 202 E CA 1.323 57.657 56.400 -0.109 0.000 0.819 202 E CB -0.070 29.564 29.700 -0.109 0.000 0.745 202 E HN 0.027 nan 8.360 nan 0.000 0.477 203 D N 1.028 121.497 120.400 0.115 0.000 2.363 203 D HA 0.047 4.675 4.640 -0.021 0.000 0.220 203 D C 0.749 177.210 176.300 0.268 0.000 0.994 203 D CA 0.706 54.822 54.000 0.193 0.000 0.890 203 D CB -0.091 40.826 40.800 0.194 0.000 0.906 203 D HN 0.297 nan 8.370 nan 0.000 0.530 204 G N -0.364 108.614 108.800 0.297 0.000 2.667 204 G HA2 -0.017 3.930 3.960 -0.021 0.000 0.250 204 G HA3 -0.017 3.930 3.960 -0.021 0.000 0.250 204 G C 0.421 175.462 174.900 0.235 0.000 1.212 204 G CA -0.412 44.921 45.100 0.389 0.000 0.874 204 G HN 0.061 nan 8.290 nan 0.000 0.561 205 D N -0.871 119.660 120.400 0.217 0.000 2.328 205 D HA 0.021 4.649 4.640 -0.021 0.000 0.226 205 D C 2.054 178.396 176.300 0.071 0.000 1.066 205 D CA -0.058 54.008 54.000 0.110 0.000 0.861 205 D CB 0.358 41.194 40.800 0.061 0.000 0.912 205 D HN 0.485 nan 8.370 nan 0.000 0.521 206 R N -0.153 120.394 120.500 0.078 0.000 2.055 206 R HA -0.082 4.246 4.340 -0.021 0.000 0.228 206 R C 0.108 176.356 176.300 -0.086 0.000 1.143 206 R CA 0.828 56.904 56.100 -0.040 0.000 0.945 206 R CB 0.047 30.250 30.300 -0.162 0.000 0.841 206 R HN 0.042 nan 8.270 nan 0.000 0.429 207 Y N 1.834 122.140 120.300 0.009 0.000 2.595 207 Y HA 0.282 4.820 4.550 -0.021 0.000 0.347 207 Y C -0.199 175.854 175.900 0.255 0.000 1.025 207 Y CA -0.797 57.322 58.100 0.031 0.000 1.295 207 Y CB 0.771 39.084 38.460 -0.245 0.000 1.147 207 Y HN 0.023 nan 8.280 nan 0.000 0.515 208 I N 3.148 123.962 120.570 0.406 0.000 2.342 208 I HA 0.062 4.220 4.170 -0.021 0.000 0.291 208 I C 0.539 176.729 176.117 0.121 0.000 1.010 208 I CA -0.643 60.825 61.300 0.281 0.000 1.308 208 I CB 1.269 39.423 38.000 0.258 0.000 1.400 208 I HN 0.622 nan 8.210 nan 0.000 0.488 209 E N 6.495 126.590 120.200 -0.175 0.000 2.238 209 E HA 0.042 4.380 4.350 -0.021 0.000 0.264 209 E C 0.840 177.241 176.600 -0.333 0.000 1.136 209 E CA -0.088 55.871 56.400 -0.734 0.000 0.929 209 E CB 0.538 29.877 29.700 -0.602 0.000 1.010 209 E HN 0.644 nan 8.360 nan 0.000 0.440 210 I N 2.818 123.249 120.570 -0.232 0.000 3.039 210 I HA 0.311 4.468 4.170 -0.021 0.000 0.270 210 I C 0.289 176.409 176.117 0.005 0.000 1.150 210 I CA -0.278 60.978 61.300 -0.074 0.000 1.448 210 I CB 0.388 38.400 38.000 0.020 0.000 1.197 210 I HN 0.334 nan 8.210 nan 0.000 0.450 211 W N 3.168 124.388 121.300 -0.134 0.000 2.830 211 W HA 0.488 5.137 4.660 -0.019 0.000 0.335 211 W C -1.457 175.005 176.519 -0.095 0.000 1.043 211 W CA -1.496 55.804 57.345 -0.076 0.000 1.239 211 W CB 1.299 30.778 29.460 0.033 0.000 1.378 211 W HN -0.075 nan 8.180 nan 0.000 0.456 212 N N 4.717 123.582 118.700 0.274 0.000 2.419 212 N HA 0.473 5.201 4.740 -0.021 0.000 0.277 212 N C -1.116 174.362 175.510 -0.054 0.000 1.006 212 N CA -0.181 52.886 53.050 0.029 0.000 0.923 212 N CB 0.848 39.277 38.487 -0.097 0.000 1.140 212 N HN 0.340 nan 8.380 nan 0.000 0.488 213 I N 3.322 123.764 120.570 -0.212 0.000 2.359 213 I HA 0.257 4.415 4.170 -0.021 0.000 0.284 213 I C -0.539 175.193 176.117 -0.642 0.000 1.018 213 I CA -0.940 60.126 61.300 -0.391 0.000 1.173 213 I CB 1.453 39.205 38.000 -0.413 0.000 1.326 213 I HN 0.110 nan 8.210 nan 0.000 0.462 214 V N 6.627 126.226 119.914 -0.525 0.000 2.407 214 V HA 0.282 4.389 4.120 -0.021 0.000 0.278 214 V C -0.287 175.540 176.094 -0.445 0.000 1.037 214 V CA -0.452 61.554 62.300 -0.489 0.000 0.900 214 V CB 0.922 32.565 31.823 -0.301 0.000 0.983 214 V HN 0.350 nan 8.190 nan 0.000 0.459 215 F N 4.946 124.852 119.950 -0.073 0.000 2.451 215 F HA 0.424 4.939 4.527 -0.020 0.000 0.356 215 F C 0.622 176.440 175.800 0.030 0.000 1.178 215 F CA -1.091 56.898 58.000 -0.019 0.000 1.210 215 F CB 0.160 39.080 39.000 -0.134 0.000 1.504 215 F HN 0.275 nan 8.300 nan 0.000 0.598 216 M N 3.511 123.200 119.600 0.149 0.000 2.303 216 M HA 0.019 4.487 4.480 -0.021 0.000 0.350 216 M C 0.844 177.152 176.300 0.012 0.000 1.518 216 M CA 0.783 56.079 55.300 -0.007 0.000 1.070 216 M CB 0.752 33.239 32.600 -0.190 0.000 1.910 216 M HN 0.611 nan 8.290 nan 0.000 0.458 217 Q N 2.157 121.872 119.800 -0.142 0.000 2.279 217 Q HA 0.295 4.623 4.340 -0.021 0.000 0.261 217 Q C -0.645 174.958 176.000 -0.662 0.000 0.796 217 Q CA 0.722 56.245 55.803 -0.467 0.000 0.971 217 Q CB 1.085 29.361 28.738 -0.771 0.000 1.179 217 Q HN 0.594 nan 8.270 nan 0.000 0.505 218 F N 0.432 120.428 119.950 0.076 0.000 2.620 218 F HA 0.425 4.940 4.527 -0.021 0.000 0.320 218 F C 0.058 175.890 175.800 0.054 0.000 1.069 218 F CA -1.401 56.640 58.000 0.068 0.000 0.953 218 F CB 1.022 40.063 39.000 0.069 0.000 1.322 218 F HN -0.239 nan 8.300 nan 0.000 0.479 219 N N 1.267 120.122 118.700 0.259 0.000 2.446 219 N HA 0.250 4.978 4.740 -0.021 0.000 0.265 219 N C -0.984 174.599 175.510 0.123 0.000 0.975 219 N CA -0.622 52.525 53.050 0.162 0.000 0.928 219 N CB 1.015 39.576 38.487 0.124 0.000 1.160 219 N HN 0.612 nan 8.380 nan 0.000 0.495 220 R N 2.513 123.065 120.500 0.087 0.000 2.389 220 R HA 0.140 4.467 4.340 -0.021 0.000 0.295 220 R C -0.252 176.059 176.300 0.018 0.000 1.075 220 R CA -0.336 55.779 56.100 0.026 0.000 1.005 220 R CB 0.426 30.731 30.300 0.009 0.000 0.987 220 R HN 0.566 nan 8.270 nan 0.000 0.452 221 Q N 2.142 121.944 119.800 0.002 0.000 2.256 221 Q HA 0.173 4.500 4.340 -0.021 0.000 0.232 221 Q C 0.867 176.865 176.000 -0.005 0.000 0.965 221 Q CA 0.210 56.015 55.803 0.004 0.000 0.908 221 Q CB 1.276 30.017 28.738 0.005 0.000 1.209 221 Q HN 0.807 nan 8.270 nan 0.000 0.489 222 A N 1.585 124.404 122.820 -0.002 0.000 1.940 222 A HA -0.233 4.075 4.320 -0.021 0.000 0.219 222 A C 1.264 178.844 177.584 -0.008 0.000 1.176 222 A CA 2.183 54.217 52.037 -0.006 0.000 0.631 222 A CB -0.553 18.445 19.000 -0.004 0.000 0.814 222 A HN 0.814 nan 8.150 nan 0.000 0.446 223 D N -2.374 118.023 120.400 -0.006 0.000 2.348 223 D HA 0.251 4.879 4.640 -0.021 0.000 0.216 223 D C 1.248 177.544 176.300 -0.008 0.000 0.970 223 D CA 1.194 55.191 54.000 -0.005 0.000 0.889 223 D CB -0.467 40.332 40.800 -0.002 0.000 0.912 223 D HN 0.864 nan 8.370 nan 0.000 0.524 224 G N -0.454 108.338 108.800 -0.015 0.000 2.184 224 G HA2 -0.225 3.722 3.960 -0.021 0.000 0.206 224 G HA3 -0.225 3.722 3.960 -0.021 0.000 0.206 224 G C 0.442 175.318 174.900 -0.040 0.000 0.995 224 G CA 0.183 45.270 45.100 -0.022 0.000 0.651 224 G HN 0.750 nan 8.290 nan 0.000 0.511 225 T N -0.251 114.283 114.554 -0.034 0.000 2.913 225 T HA 0.680 5.018 4.350 -0.021 0.000 0.297 225 T C 0.483 175.130 174.700 -0.089 0.000 1.029 225 T CA -0.376 61.695 62.100 -0.048 0.000 1.104 225 T CB 1.525 70.383 68.868 -0.016 0.000 0.964 225 T HN 0.124 nan 8.240 nan 0.000 0.532 226 M N 2.668 122.174 119.600 -0.157 0.000 2.101 226 M HA 0.360 4.828 4.480 -0.021 0.000 0.340 226 M C -0.132 176.168 176.300 0.001 0.000 1.057 226 M CA -0.285 54.888 55.300 -0.211 0.000 0.984 226 M CB 1.016 33.167 32.600 -0.749 0.000 1.560 226 M HN 0.762 nan 8.290 nan 0.000 0.435 227 E N 4.373 124.648 120.200 0.125 0.000 2.151 227 E HA 0.416 4.754 4.350 -0.021 0.000 0.275 227 E C -2.357 174.418 176.600 0.292 0.000 0.936 227 E CA -1.878 54.630 56.400 0.178 0.000 0.777 227 E CB 1.248 31.014 29.700 0.110 0.000 1.108 227 E HN 0.285 nan 8.360 nan 0.000 0.401 228 P HA -0.044 nan 4.420 nan 0.000 0.265 228 P C -0.455 176.899 177.300 0.090 0.000 1.193 228 P CA 0.274 63.487 63.100 0.189 0.000 0.765 228 P CB 0.454 32.231 31.700 0.128 0.000 0.823 229 L N 5.981 127.219 121.223 0.025 0.000 2.452 229 L HA 0.127 4.454 4.340 -0.021 0.000 0.267 229 L C -0.883 175.994 176.870 0.012 0.000 1.188 229 L CA -1.428 53.435 54.840 0.039 0.000 0.821 229 L CB -0.016 42.072 42.059 0.049 0.000 1.102 229 L HN 0.352 nan 8.230 nan 0.000 0.470 230 P HA -0.096 nan 4.420 nan 0.000 0.215 230 P C -0.548 176.740 177.300 -0.021 0.000 1.153 230 P CA 1.458 64.561 63.100 0.006 0.000 0.853 230 P CB 0.239 31.947 31.700 0.013 0.000 0.788 231 K N -0.870 119.520 120.400 -0.017 0.000 2.507 231 K HA 0.372 4.679 4.320 -0.021 0.000 0.252 231 K C -2.810 173.738 176.600 -0.086 0.000 0.943 231 K CA -2.372 53.879 56.287 -0.061 0.000 0.808 231 K CB 1.809 34.288 32.500 -0.035 0.000 1.142 231 K HN -0.187 nan 8.250 nan 0.000 0.426 232 P HA 0.009 nan 4.420 nan 0.000 0.262 232 P C -0.862 176.275 177.300 -0.272 0.000 1.182 232 P CA 0.345 63.222 63.100 -0.370 0.000 0.761 232 P CB 0.757 31.918 31.700 -0.898 0.000 0.795 233 S N 0.918 116.681 115.700 0.105 0.000 2.732 233 S HA 0.642 5.100 4.470 -0.021 0.000 0.293 233 S C -0.834 174.030 174.600 0.440 0.000 1.159 233 S CA -0.660 57.717 58.200 0.295 0.000 0.847 233 S CB 1.470 64.981 63.200 0.518 0.000 1.169 233 S HN 0.105 nan 8.310 nan 0.000 0.501 234 V N 1.946 122.067 119.914 0.345 0.000 2.540 234 V HA 0.566 4.674 4.120 -0.021 0.000 0.302 234 V C -1.290 174.943 176.094 0.231 0.000 1.035 234 V CA -0.622 61.820 62.300 0.236 0.000 0.873 234 V CB 1.711 33.626 31.823 0.154 0.000 0.992 234 V HN 0.919 nan 8.190 nan 0.000 0.428 235 D N 3.052 123.494 120.400 0.069 0.000 2.469 235 D HA 0.501 5.128 4.640 -0.021 0.000 0.251 235 D C -0.142 176.080 176.300 -0.129 0.000 1.173 235 D CA -0.139 53.924 54.000 0.105 0.000 0.882 235 D CB 1.781 42.559 40.800 -0.037 0.000 1.129 235 D HN 0.701 nan 8.370 nan 0.000 0.549 236 T N 0.611 115.034 114.554 -0.218 0.000 2.945 236 T HA 0.850 5.188 4.350 -0.021 0.000 0.286 236 T C -0.493 174.175 174.700 -0.054 0.000 1.025 236 T CA -0.780 61.270 62.100 -0.083 0.000 1.039 236 T CB 1.687 70.622 68.868 0.112 0.000 1.068 236 T HN 0.607 nan 8.240 nan 0.000 0.497 237 A N 3.160 126.060 122.820 0.133 0.000 2.550 237 A HA 0.601 4.909 4.320 -0.021 0.000 0.282 237 A C -0.721 176.798 177.584 -0.109 0.000 1.071 237 A CA -0.755 51.239 52.037 -0.071 0.000 0.838 237 A CB 0.918 19.811 19.000 -0.177 0.000 1.361 237 A HN 1.118 nan 8.150 nan 0.000 0.408 238 M N 3.080 122.407 119.600 -0.455 0.000 2.311 238 M HA 0.661 5.129 4.480 -0.021 0.000 0.325 238 M C 0.326 176.402 176.300 -0.373 0.000 1.061 238 M CA -0.224 54.736 55.300 -0.567 0.000 0.957 238 M CB 1.631 33.511 32.600 -1.201 0.000 1.646 238 M HN 0.849 nan 8.290 nan 0.000 0.434 239 G N 4.087 112.751 108.800 -0.225 0.000 2.356 239 G HA2 0.262 4.209 3.960 -0.021 0.000 0.273 239 G HA3 0.262 4.209 3.960 -0.021 0.000 0.273 239 G C 0.364 175.165 174.900 -0.164 0.000 1.213 239 G CA -0.527 44.499 45.100 -0.123 0.000 0.955 239 G HN 0.884 nan 8.290 nan 0.000 0.454 240 L N 2.739 123.878 121.223 -0.140 0.000 2.012 240 L HA -0.069 4.258 4.340 -0.021 0.000 0.210 240 L C 2.454 179.261 176.870 -0.105 0.000 1.073 240 L CA 2.135 56.875 54.840 -0.167 0.000 0.748 240 L CB -0.385 41.582 42.059 -0.153 0.000 0.891 240 L HN 0.565 nan 8.230 nan 0.000 0.431 241 E N -0.369 119.821 120.200 -0.017 0.000 2.110 241 E HA -0.162 4.175 4.350 -0.021 0.000 0.193 241 E C 2.286 178.867 176.600 -0.031 0.000 0.988 241 E CA 1.345 57.766 56.400 0.034 0.000 0.804 241 E CB -0.217 29.614 29.700 0.219 0.000 0.745 241 E HN 0.470 nan 8.360 nan 0.000 0.458 242 R N -0.111 120.342 120.500 -0.079 0.000 2.075 242 R HA -0.039 4.289 4.340 -0.021 0.000 0.232 242 R C 2.292 178.522 176.300 -0.117 0.000 1.126 242 R CA 1.074 57.114 56.100 -0.100 0.000 0.963 242 R CB -0.369 29.853 30.300 -0.129 0.000 0.858 242 R HN 0.159 nan 8.270 nan 0.000 0.435 243 I N 0.968 121.436 120.570 -0.169 0.000 2.439 243 I HA -0.107 4.050 4.170 -0.021 0.000 0.251 243 I C 2.079 178.027 176.117 -0.281 0.000 1.139 243 I CA 0.943 62.101 61.300 -0.237 0.000 1.438 243 I CB -0.235 37.615 38.000 -0.250 0.000 1.085 243 I HN 0.097 nan 8.210 nan 0.000 0.427 244 A N 0.585 123.275 122.820 -0.217 0.000 1.902 244 A HA -0.122 4.185 4.320 -0.021 0.000 0.217 244 A C 2.522 180.003 177.584 -0.173 0.000 1.181 244 A CA 1.830 53.747 52.037 -0.200 0.000 0.623 244 A CB -1.306 17.618 19.000 -0.126 0.000 0.818 244 A HN 0.517 nan 8.150 nan 0.000 0.443 245 A N -0.477 122.276 122.820 -0.112 0.000 1.883 245 A HA -0.046 4.261 4.320 -0.021 0.000 0.217 245 A C 2.251 179.782 177.584 -0.087 0.000 1.186 245 A CA 1.937 53.941 52.037 -0.055 0.000 0.624 245 A CB -1.067 17.930 19.000 -0.006 0.000 0.822 245 A HN 0.420 nan 8.150 nan 0.000 0.444 246 V N 0.045 119.846 119.914 -0.188 0.000 2.255 246 V HA -0.281 3.827 4.120 -0.021 0.000 0.247 246 V C 2.563 178.358 176.094 -0.500 0.000 1.051 246 V CA 2.129 64.165 62.300 -0.441 0.000 1.018 246 V CB -0.794 30.573 31.823 -0.760 0.000 0.641 246 V HN 0.573 nan 8.190 nan 0.000 0.445 247 L N -0.646 120.285 121.223 -0.487 0.000 2.201 247 L HA -0.160 4.168 4.340 -0.021 0.000 0.212 247 L C 2.319 178.817 176.870 -0.620 0.000 1.105 247 L CA 1.323 55.834 54.840 -0.548 0.000 0.775 247 L CB -0.394 41.360 42.059 -0.508 0.000 0.913 247 L HN 0.401 nan 8.230 nan 0.000 0.440 248 Q N -1.135 118.420 119.800 -0.409 0.000 2.320 248 Q HA 0.037 4.365 4.340 -0.021 0.000 0.201 248 Q C -0.406 175.524 176.000 -0.116 0.000 0.910 248 Q CA -0.132 55.533 55.803 -0.230 0.000 0.946 248 Q CB 0.310 28.989 28.738 -0.097 0.000 1.062 248 Q HN 0.423 nan 8.270 nan 0.000 0.503 249 H N -1.434 117.613 119.070 -0.038 0.000 2.826 249 H HA -0.130 4.414 4.556 -0.020 0.000 0.306 249 H C -0.173 175.172 175.328 0.029 0.000 1.235 249 H CA 0.886 56.932 56.048 -0.002 0.000 1.150 249 H CB -2.534 27.223 29.762 -0.009 0.000 1.409 249 H HN 0.219 nan 8.280 nan 0.000 0.420 250 V N -3.381 116.591 119.914 0.096 0.000 3.158 250 V HA 0.455 4.563 4.120 -0.021 0.000 0.315 250 V C 0.782 176.940 176.094 0.107 0.000 1.148 250 V CA -0.446 61.907 62.300 0.088 0.000 1.042 250 V CB 2.270 34.123 31.823 0.051 0.000 1.101 250 V HN 0.166 nan 8.190 nan 0.000 0.448 251 N N 0.072 118.783 118.700 0.018 0.000 2.454 251 N HA 0.125 4.852 4.740 -0.021 0.000 0.177 251 N C 0.734 176.079 175.510 -0.275 0.000 1.049 251 N CA 0.501 53.444 53.050 -0.179 0.000 0.887 251 N CB 0.461 38.883 38.487 -0.108 0.000 1.095 251 N HN 0.703 nan 8.380 nan 0.000 0.446 252 S N 0.110 115.748 115.700 -0.103 0.000 2.541 252 S HA 0.242 4.700 4.470 -0.021 0.000 0.283 252 S C 0.674 175.236 174.600 -0.064 0.000 1.196 252 S CA -0.702 57.456 58.200 -0.069 0.000 1.062 252 S CB 0.821 64.039 63.200 0.031 0.000 1.009 252 S HN 0.066 nan 8.310 nan 0.000 0.502 253 N N 2.436 121.048 118.700 -0.146 0.000 2.192 253 N HA -0.108 4.620 4.740 -0.021 0.000 0.188 253 N C 0.690 176.086 175.510 -0.190 0.000 1.013 253 N CA 1.610 54.552 53.050 -0.181 0.000 0.863 253 N CB -0.514 37.785 38.487 -0.313 0.000 0.990 253 N HN 0.716 nan 8.380 nan 0.000 0.430 254 Y N 0.312 120.550 120.300 -0.104 0.000 2.578 254 Y HA 0.041 4.579 4.550 -0.021 0.000 0.297 254 Y C 1.103 177.029 175.900 0.043 0.000 1.176 254 Y CA 0.339 58.348 58.100 -0.152 0.000 1.315 254 Y CB 0.194 38.503 38.460 -0.251 0.000 1.031 254 Y HN 0.003 nan 8.280 nan 0.000 0.524 255 D N 0.252 120.736 120.400 0.140 0.000 2.349 255 D HA 0.093 4.721 4.640 -0.021 0.000 0.214 255 D C 0.808 177.168 176.300 0.099 0.000 1.063 255 D CA 0.153 54.219 54.000 0.110 0.000 0.847 255 D CB 0.047 40.887 40.800 0.068 0.000 0.933 255 D HN 0.384 nan 8.370 nan 0.000 0.513 256 I N -0.464 120.178 120.570 0.119 0.000 3.004 256 I HA 0.050 4.208 4.170 -0.021 0.000 0.287 256 I C 1.518 177.683 176.117 0.080 0.000 1.144 256 I CA -0.676 60.672 61.300 0.079 0.000 1.353 256 I CB 0.894 38.932 38.000 0.064 0.000 1.417 256 I HN -0.292 nan 8.210 nan 0.000 0.602 257 D N 3.478 123.894 120.400 0.028 0.000 2.133 257 D HA -0.310 4.318 4.640 -0.021 0.000 0.192 257 D C 1.877 178.176 176.300 -0.001 0.000 1.001 257 D CA 1.898 55.906 54.000 0.013 0.000 0.844 257 D CB -0.450 40.344 40.800 -0.009 0.000 0.944 257 D HN 0.786 nan 8.370 nan 0.000 0.447 258 L N -1.226 119.970 121.223 -0.046 0.000 1.989 258 L HA -0.160 4.168 4.340 -0.021 0.000 0.211 258 L C 2.589 179.365 176.870 -0.156 0.000 1.071 258 L CA 1.526 56.277 54.840 -0.149 0.000 0.749 258 L CB -0.320 41.576 42.059 -0.272 0.000 0.890 258 L HN -0.083 nan 8.230 nan 0.000 0.431 259 F N -0.569 119.384 119.950 0.005 0.000 2.293 259 F HA -0.062 4.455 4.527 -0.017 0.000 0.297 259 F C 2.633 178.472 175.800 0.064 0.000 1.089 259 F CA 0.632 58.663 58.000 0.051 0.000 1.377 259 F CB -0.089 38.964 39.000 0.089 0.000 1.051 259 F HN -0.062 nan 8.300 nan 0.000 0.511 260 R N -0.312 120.314 120.500 0.211 0.000 2.083 260 R HA -0.136 4.191 4.340 -0.021 0.000 0.237 260 R C 2.071 178.423 176.300 0.087 0.000 1.137 260 R CA 2.016 58.194 56.100 0.131 0.000 0.951 260 R CB -0.928 29.425 30.300 0.087 0.000 0.851 260 R HN 0.180 nan 8.270 nan 0.000 0.434 261 T N 1.509 116.095 114.554 0.054 0.000 2.777 261 T HA -0.109 4.229 4.350 -0.021 0.000 0.266 261 T C 1.688 176.405 174.700 0.028 0.000 1.040 261 T CA 0.864 62.978 62.100 0.024 0.000 1.141 261 T CB -0.177 68.687 68.868 -0.005 0.000 0.868 261 T HN 0.040 nan 8.240 nan 0.000 0.444 262 L N 0.969 122.214 121.223 0.037 0.000 2.046 262 L HA 0.107 4.435 4.340 -0.021 0.000 0.208 262 L C 2.120 179.048 176.870 0.096 0.000 1.077 262 L CA 1.429 56.298 54.840 0.049 0.000 0.747 262 L CB -0.623 41.457 42.059 0.035 0.000 0.896 262 L HN 0.269 nan 8.230 nan 0.000 0.432 263 I N -1.086 119.567 120.570 0.140 0.000 2.286 263 I HA -0.324 3.833 4.170 -0.021 0.000 0.248 263 I C 2.449 178.598 176.117 0.052 0.000 1.115 263 I CA 1.046 62.410 61.300 0.107 0.000 1.392 263 I CB -0.268 37.800 38.000 0.112 0.000 1.065 263 I HN 0.402 nan 8.210 nan 0.000 0.418 264 Q N 0.524 120.350 119.800 0.044 0.000 2.096 264 Q HA -0.219 4.109 4.340 -0.021 0.000 0.204 264 Q C 2.482 178.489 176.000 0.012 0.000 0.982 264 Q CA 1.844 57.660 55.803 0.021 0.000 0.850 264 Q CB -0.299 28.449 28.738 0.017 0.000 0.901 264 Q HN 0.598 nan 8.270 nan 0.000 0.422 265 A N 0.254 123.084 122.820 0.017 0.000 1.933 265 A HA -0.128 4.180 4.320 -0.021 0.000 0.218 265 A C 2.318 179.913 177.584 0.019 0.000 1.175 265 A CA 1.249 53.291 52.037 0.009 0.000 0.628 265 A CB -0.587 18.413 19.000 0.000 0.000 0.814 265 A HN 0.212 nan 8.150 nan 0.000 0.444 266 V N -0.101 119.836 119.914 0.038 0.000 2.343 266 V HA -0.246 3.862 4.120 -0.021 0.000 0.247 266 V C 3.057 179.142 176.094 -0.015 0.000 1.051 266 V CA 1.897 64.224 62.300 0.046 0.000 1.036 266 V CB -1.294 30.570 31.823 0.068 0.000 0.654 266 V HN 0.609 nan 8.190 nan 0.000 0.451 267 A N -0.046 122.763 122.820 -0.019 0.000 1.908 267 A HA -0.297 4.011 4.320 -0.021 0.000 0.218 267 A C 2.347 179.906 177.584 -0.042 0.000 1.181 267 A CA 2.347 54.360 52.037 -0.039 0.000 0.627 267 A CB -0.531 18.453 19.000 -0.026 0.000 0.818 267 A HN 0.550 nan 8.150 nan 0.000 0.445 268 K N 0.013 120.399 120.400 -0.024 0.000 2.032 268 K HA -0.144 4.163 4.320 -0.021 0.000 0.209 268 K C 1.839 178.423 176.600 -0.027 0.000 1.048 268 K CA 2.104 58.378 56.287 -0.022 0.000 0.927 268 K CB -0.356 32.136 32.500 -0.014 0.000 0.712 268 K HN 0.463 nan 8.250 nan 0.000 0.441 269 V N -1.095 118.808 119.914 -0.020 0.000 2.871 269 V HA -0.061 4.047 4.120 -0.021 0.000 0.256 269 V C 1.919 177.974 176.094 -0.064 0.000 1.082 269 V CA 1.718 64.016 62.300 -0.003 0.000 1.105 269 V CB -0.600 31.263 31.823 0.066 0.000 0.713 269 V HN 0.496 nan 8.190 nan 0.000 0.473 270 T N -3.332 111.128 114.554 -0.158 0.000 3.057 270 T HA 0.394 4.732 4.350 -0.021 0.000 0.254 270 T C 1.771 176.376 174.700 -0.158 0.000 1.094 270 T CA 0.890 62.820 62.100 -0.282 0.000 1.088 270 T CB 0.274 68.910 68.868 -0.386 0.000 0.934 270 T HN 1.544 nan 8.240 nan 0.000 0.497 271 G N 1.533 110.274 108.800 -0.098 0.000 2.143 271 G HA2 -0.042 3.905 3.960 -0.021 0.000 0.249 271 G HA3 -0.042 3.905 3.960 -0.021 0.000 0.249 271 G C 0.287 175.147 174.900 -0.067 0.000 0.981 271 G CA -0.032 45.028 45.100 -0.067 0.000 0.665 271 G HN 1.161 nan 8.290 nan 0.000 0.528 272 A N -0.305 122.467 122.820 -0.081 0.000 2.386 272 A HA 0.735 5.043 4.320 -0.021 0.000 0.248 272 A C 1.471 179.026 177.584 -0.050 0.000 1.082 272 A CA 1.384 53.380 52.037 -0.070 0.000 0.789 272 A CB 0.471 19.422 19.000 -0.082 0.000 1.025 272 A HN 1.405 nan 8.150 nan 0.000 0.490 273 T N -2.013 112.516 114.554 -0.042 0.000 2.964 273 T HA 0.117 4.455 4.350 -0.021 0.000 0.249 273 T C 0.234 174.916 174.700 -0.030 0.000 1.000 273 T CA 0.569 62.650 62.100 -0.032 0.000 0.992 273 T CB -0.149 68.703 68.868 -0.027 0.000 1.087 273 T HN 0.557 nan 8.240 nan 0.000 0.489 274 D N 1.897 122.276 120.400 -0.035 0.000 2.435 274 D HA 0.198 4.826 4.640 -0.021 0.000 0.230 274 D C 0.919 177.196 176.300 -0.039 0.000 1.215 274 D CA -0.546 53.433 54.000 -0.035 0.000 0.947 274 D CB 0.008 40.785 40.800 -0.038 0.000 1.048 274 D HN 0.285 nan 8.370 nan 0.000 0.512 275 L N 2.421 123.625 121.223 -0.030 0.000 2.633 275 L HA -0.086 4.241 4.340 -0.021 0.000 0.235 275 L C 1.848 178.695 176.870 -0.039 0.000 1.163 275 L CA 0.612 55.435 54.840 -0.028 0.000 0.859 275 L CB -0.365 41.687 42.059 -0.012 0.000 0.973 275 L HN 0.354 nan 8.230 nan 0.000 0.451 276 S N -2.768 112.904 115.700 -0.046 0.000 2.523 276 S HA 0.024 4.482 4.470 -0.021 0.000 0.217 276 S C 0.878 175.427 174.600 -0.084 0.000 0.996 276 S CA -0.535 57.630 58.200 -0.058 0.000 0.921 276 S CB -0.133 63.041 63.200 -0.042 0.000 0.829 276 S HN 0.368 nan 8.310 nan 0.000 0.495 277 N N 3.189 121.839 118.700 -0.083 0.000 2.454 277 N HA 0.003 4.730 4.740 -0.021 0.000 0.260 277 N C 1.043 176.468 175.510 -0.141 0.000 1.218 277 N CA 0.342 53.334 53.050 -0.097 0.000 0.904 277 N CB 1.078 39.518 38.487 -0.078 0.000 1.065 277 N HN 0.643 nan 8.380 nan 0.000 0.462 278 K N 1.605 121.905 120.400 -0.168 0.000 2.280 278 K HA -0.043 4.264 4.320 -0.021 0.000 0.202 278 K C 1.389 177.824 176.600 -0.276 0.000 1.047 278 K CA 1.123 57.258 56.287 -0.254 0.000 0.942 278 K CB 0.034 32.361 32.500 -0.289 0.000 0.739 278 K HN 0.282 nan 8.250 nan 0.000 0.457 279 S N 1.309 116.909 115.700 -0.166 0.000 2.399 279 S HA -0.014 4.444 4.470 -0.021 0.000 0.231 279 S C 1.751 176.239 174.600 -0.186 0.000 1.022 279 S CA 1.044 59.164 58.200 -0.134 0.000 0.983 279 S CB -0.277 62.963 63.200 0.067 0.000 0.803 279 S HN 0.264 nan 8.310 nan 0.000 0.480 280 L N 0.847 121.978 121.223 -0.153 0.000 2.083 280 L HA -0.103 4.225 4.340 -0.021 0.000 0.209 280 L C 2.693 179.471 176.870 -0.153 0.000 1.083 280 L CA 1.220 55.990 54.840 -0.117 0.000 0.752 280 L CB -0.394 41.612 42.059 -0.089 0.000 0.899 280 L HN 0.235 nan 8.230 nan 0.000 0.433 281 R N -0.714 119.605 120.500 -0.301 0.000 2.075 281 R HA -0.097 4.231 4.340 -0.021 0.000 0.232 281 R C 2.248 178.304 176.300 -0.407 0.000 1.126 281 R CA 1.084 56.875 56.100 -0.514 0.000 0.963 281 R CB -0.467 29.248 30.300 -0.975 0.000 0.858 281 R HN 0.183 nan 8.270 nan 0.000 0.435 282 V N 1.620 121.262 119.914 -0.454 0.000 2.295 282 V HA -0.246 3.861 4.120 -0.021 0.000 0.246 282 V C 2.281 178.081 176.094 -0.491 0.000 1.049 282 V CA 1.772 63.721 62.300 -0.584 0.000 1.024 282 V CB -0.377 30.873 31.823 -0.955 0.000 0.648 282 V HN 0.262 nan 8.190 nan 0.000 0.447 283 I N 0.367 120.790 120.570 -0.246 0.000 2.252 283 I HA -0.216 3.941 4.170 -0.021 0.000 0.245 283 I C 2.668 178.928 176.117 0.238 0.000 1.102 283 I CA 1.387 62.727 61.300 0.066 0.000 1.385 283 I CB -0.616 37.496 38.000 0.187 0.000 1.064 283 I HN 0.282 nan 8.210 nan 0.000 0.414 284 A N 0.627 123.556 122.820 0.181 0.000 1.908 284 A HA -0.325 3.983 4.320 -0.021 0.000 0.218 284 A C 1.990 179.829 177.584 0.425 0.000 1.181 284 A CA 2.458 54.679 52.037 0.307 0.000 0.627 284 A CB -0.829 18.404 19.000 0.387 0.000 0.818 284 A HN 0.512 nan 8.150 nan 0.000 0.445 285 D N -1.728 118.921 120.400 0.415 0.000 2.097 285 D HA -0.199 4.429 4.640 -0.021 0.000 0.195 285 D C 1.754 178.351 176.300 0.494 0.000 0.989 285 D CA 1.532 55.829 54.000 0.495 0.000 0.827 285 D CB -0.147 40.941 40.800 0.480 0.000 0.966 285 D HN 0.521 nan 8.370 nan 0.000 0.456 286 H N -0.546 118.689 119.070 0.276 0.000 2.389 286 H HA 0.010 4.554 4.556 -0.021 0.000 0.299 286 H C 1.879 177.437 175.328 0.384 0.000 1.081 286 H CA 0.835 57.059 56.048 0.293 0.000 1.345 286 H CB -0.492 29.404 29.762 0.223 0.000 1.393 286 H HN 0.237 nan 8.280 nan 0.000 0.520 287 I N 0.929 121.788 120.570 0.481 0.000 2.361 287 I HA -0.216 3.942 4.170 -0.021 0.000 0.251 287 I C 2.129 178.231 176.117 -0.025 0.000 1.133 287 I CA 1.209 62.542 61.300 0.055 0.000 1.413 287 I CB -0.148 37.739 38.000 -0.188 0.000 1.073 287 I HN 0.063 nan 8.210 nan 0.000 0.424 288 R N 0.156 120.669 120.500 0.023 0.000 2.070 288 R HA -0.132 4.196 4.340 -0.021 0.000 0.233 288 R C 2.454 178.630 176.300 -0.207 0.000 1.137 288 R CA 1.909 57.890 56.100 -0.197 0.000 0.945 288 R CB -0.982 29.159 30.300 -0.264 0.000 0.845 288 R HN 0.559 nan 8.270 nan 0.000 0.430 289 S N 0.692 116.435 115.700 0.071 0.000 2.356 289 S HA -0.163 4.295 4.470 -0.021 0.000 0.223 289 S C 2.445 177.082 174.600 0.062 0.000 1.032 289 S CA 1.330 59.621 58.200 0.152 0.000 1.005 289 S CB -0.799 62.508 63.200 0.178 0.000 0.867 289 S HN 0.343 nan 8.310 nan 0.000 0.449 290 C N 2.316 121.662 119.300 0.076 0.000 2.436 290 C HA 0.173 4.620 4.460 -0.021 0.000 0.277 290 C C 3.397 178.376 174.990 -0.018 0.000 1.241 290 C CA 0.645 59.700 59.018 0.062 0.000 1.721 290 C CB -1.734 26.141 27.740 0.225 0.000 2.043 290 C HN 0.754 nan 8.230 nan 0.000 0.472 291 A N -0.252 122.509 122.820 -0.098 0.000 1.877 291 A HA -0.119 4.189 4.320 -0.021 0.000 0.216 291 A C 1.889 179.338 177.584 -0.225 0.000 1.186 291 A CA 1.550 53.462 52.037 -0.209 0.000 0.620 291 A CB -0.836 17.966 19.000 -0.330 0.000 0.822 291 A HN 0.516 nan 8.150 nan 0.000 0.443 292 F N -0.109 119.719 119.950 -0.203 0.000 2.186 292 F HA -0.059 4.462 4.527 -0.010 0.000 0.299 292 F C 2.109 177.870 175.800 -0.066 0.000 1.090 292 F CA 1.185 59.106 58.000 -0.132 0.000 1.307 292 F CB -0.305 38.613 39.000 -0.137 0.000 1.019 292 F HN 0.094 nan 8.300 nan 0.000 0.489 293 L N -0.399 120.870 121.223 0.077 0.000 2.046 293 L HA -0.243 4.085 4.340 -0.021 0.000 0.208 293 L C 2.290 179.159 176.870 -0.002 0.000 1.077 293 L CA 1.317 56.141 54.840 -0.027 0.000 0.747 293 L CB -0.603 41.357 42.059 -0.164 0.000 0.896 293 L HN 0.135 nan 8.230 nan 0.000 0.432 294 I N -0.339 120.221 120.570 -0.017 0.000 2.252 294 I HA -0.258 3.900 4.170 -0.021 0.000 0.245 294 I C 2.765 178.867 176.117 -0.026 0.000 1.102 294 I CA 1.070 62.359 61.300 -0.017 0.000 1.385 294 I CB -0.495 37.483 38.000 -0.035 0.000 1.064 294 I HN 0.186 nan 8.210 nan 0.000 0.414 295 A N 0.212 122.995 122.820 -0.060 0.000 1.972 295 A HA -0.215 4.093 4.320 -0.021 0.000 0.219 295 A C 1.669 179.253 177.584 0.000 0.000 1.169 295 A CA 1.863 53.860 52.037 -0.066 0.000 0.635 295 A CB -0.444 18.463 19.000 -0.156 0.000 0.810 295 A HN 0.333 nan 8.150 nan 0.000 0.446 296 D N -1.591 118.834 120.400 0.042 0.000 2.319 296 D HA 0.322 4.950 4.640 -0.021 0.000 0.230 296 D C 1.248 177.591 176.300 0.070 0.000 1.094 296 D CA 1.065 55.107 54.000 0.070 0.000 0.856 296 D CB 0.235 41.097 40.800 0.104 0.000 0.915 296 D HN 0.584 nan 8.370 nan 0.000 0.517 297 G N -0.392 108.440 108.800 0.053 0.000 2.184 297 G HA2 -0.248 3.700 3.960 -0.021 0.000 0.206 297 G HA3 -0.248 3.700 3.960 -0.021 0.000 0.206 297 G C 0.321 175.266 174.900 0.075 0.000 0.995 297 G CA -0.068 45.068 45.100 0.060 0.000 0.651 297 G HN 0.239 nan 8.290 nan 0.000 0.511 298 V N 3.032 122.995 119.914 0.083 0.000 2.555 298 V HA 0.621 4.729 4.120 -0.021 0.000 0.286 298 V C 0.661 176.800 176.094 0.075 0.000 1.044 298 V CA 0.062 62.426 62.300 0.106 0.000 1.026 298 V CB 1.409 33.312 31.823 0.134 0.000 0.981 298 V HN 0.308 nan 8.190 nan 0.000 0.480 299 M N 6.000 125.648 119.600 0.080 0.000 2.364 299 M HA 0.479 4.947 4.480 -0.021 0.000 0.334 299 M C -2.657 173.688 176.300 0.076 0.000 1.107 299 M CA -2.698 52.639 55.300 0.062 0.000 0.988 299 M CB 1.500 34.130 32.600 0.050 0.000 1.673 299 M HN 0.286 nan 8.290 nan 0.000 0.441 300 P HA 0.140 nan 4.420 nan 0.000 0.265 300 P C -0.485 176.867 177.300 0.086 0.000 1.193 300 P CA 0.184 63.331 63.100 0.077 0.000 0.765 300 P CB 0.566 32.300 31.700 0.056 0.000 0.823 301 S N 1.666 117.439 115.700 0.122 0.000 2.757 301 S HA 0.381 4.839 4.470 -0.021 0.000 0.285 301 S C -0.147 174.553 174.600 0.168 0.000 1.196 301 S CA -0.730 57.537 58.200 0.112 0.000 0.856 301 S CB 0.774 64.027 63.200 0.089 0.000 1.212 301 S HN 0.210 nan 8.310 nan 0.000 0.516 302 N N 1.381 120.122 118.700 0.068 0.000 2.238 302 N HA 0.285 5.013 4.740 -0.021 0.000 0.222 302 N C -0.999 174.409 175.510 -0.171 0.000 1.133 302 N CA 0.150 53.150 53.050 -0.084 0.000 0.854 302 N CB 0.300 38.702 38.487 -0.142 0.000 1.041 302 N HN 0.751 nan 8.380 nan 0.000 0.510 303 E N -0.876 119.337 120.200 0.021 0.000 2.356 303 E HA 0.466 4.804 4.350 -0.021 0.000 0.275 303 E C 0.286 176.954 176.600 0.114 0.000 0.904 303 E CA -0.831 55.587 56.400 0.031 0.000 0.757 303 E CB 1.160 30.864 29.700 0.006 0.000 1.232 303 E HN -0.232 nan 8.360 nan 0.000 0.442 304 N N 1.183 119.945 118.700 0.103 0.000 1.156 304 N HA -0.341 4.387 4.740 -0.021 0.000 0.125 304 N C 1.089 176.661 175.510 0.104 0.000 0.726 304 N CA 1.841 54.935 53.050 0.074 0.000 0.887 304 N CB -0.748 37.754 38.487 0.025 0.000 1.163 304 N HN 0.750 nan 8.380 nan 0.000 0.564 305 R N 0.838 121.377 120.500 0.064 0.000 2.091 305 R HA -0.067 4.261 4.340 -0.021 0.000 0.238 305 R C 2.343 178.809 176.300 0.277 0.000 1.136 305 R CA 1.719 57.910 56.100 0.152 0.000 0.959 305 R CB -0.784 29.622 30.300 0.176 0.000 0.856 305 R HN 0.682 nan 8.270 nan 0.000 0.437 306 G N -0.021 108.901 108.800 0.204 0.000 2.450 306 G HA2 -0.311 3.637 3.960 -0.021 0.000 0.220 306 G HA3 -0.311 3.637 3.960 -0.021 0.000 0.220 306 G C 1.159 176.193 174.900 0.223 0.000 1.130 306 G CA 0.544 45.757 45.100 0.188 0.000 0.760 306 G HN 0.311 nan 8.290 nan 0.000 0.557 307 Y N 1.063 121.417 120.300 0.090 0.000 2.286 307 Y HA 0.031 4.568 4.550 -0.021 0.000 0.293 307 Y C 2.782 178.735 175.900 0.088 0.000 1.124 307 Y CA 0.546 58.692 58.100 0.077 0.000 1.178 307 Y CB -0.190 38.317 38.460 0.079 0.000 1.010 307 Y HN 0.044 nan 8.280 nan 0.000 0.536 308 V N 0.166 120.146 119.914 0.110 0.000 2.295 308 V HA -0.298 3.810 4.120 -0.021 0.000 0.246 308 V C 2.392 178.506 176.094 0.033 0.000 1.049 308 V CA 1.799 64.141 62.300 0.069 0.000 1.024 308 V CB -1.087 30.909 31.823 0.289 0.000 0.648 308 V HN 0.433 nan 8.190 nan 0.000 0.447 309 L N 0.675 121.961 121.223 0.104 0.000 2.012 309 L HA -0.183 4.145 4.340 -0.021 0.000 0.210 309 L C 2.613 179.468 176.870 -0.026 0.000 1.073 309 L CA 2.416 57.278 54.840 0.036 0.000 0.748 309 L CB -0.782 41.320 42.059 0.071 0.000 0.891 309 L HN 0.272 nan 8.230 nan 0.000 0.431 310 R N -0.652 119.831 120.500 -0.028 0.000 2.091 310 R HA -0.192 4.135 4.340 -0.021 0.000 0.238 310 R C 2.448 178.618 176.300 -0.217 0.000 1.136 310 R CA 1.827 57.877 56.100 -0.083 0.000 0.959 310 R CB -0.242 30.064 30.300 0.011 0.000 0.856 310 R HN 0.351 nan 8.270 nan 0.000 0.437 311 R N 0.080 120.388 120.500 -0.320 0.000 2.083 311 R HA -0.105 4.223 4.340 -0.021 0.000 0.237 311 R C 2.368 178.525 176.300 -0.237 0.000 1.137 311 R CA 2.026 57.916 56.100 -0.351 0.000 0.951 311 R CB -0.387 29.666 30.300 -0.412 0.000 0.851 311 R HN 0.325 nan 8.270 nan 0.000 0.434 312 I N 0.400 120.852 120.570 -0.197 0.000 2.252 312 I HA -0.259 3.899 4.170 -0.021 0.000 0.245 312 I C 2.235 178.247 176.117 -0.175 0.000 1.102 312 I CA 1.237 62.396 61.300 -0.235 0.000 1.385 312 I CB -0.281 37.561 38.000 -0.264 0.000 1.064 312 I HN 0.125 nan 8.210 nan 0.000 0.414 313 I N 0.629 121.121 120.570 -0.130 0.000 2.163 313 I HA -0.303 3.855 4.170 -0.021 0.000 0.243 313 I C 2.767 178.726 176.117 -0.262 0.000 1.085 313 I CA 1.556 62.762 61.300 -0.156 0.000 1.347 313 I CB -0.438 37.544 38.000 -0.029 0.000 1.044 313 I HN 0.167 nan 8.210 nan 0.000 0.408 314 R N 0.384 120.714 120.500 -0.283 0.000 2.092 314 R HA -0.110 4.218 4.340 -0.021 0.000 0.231 314 R C 2.441 178.637 176.300 -0.172 0.000 1.119 314 R CA 1.078 56.935 56.100 -0.404 0.000 0.970 314 R CB -0.318 29.415 30.300 -0.945 0.000 0.864 314 R HN 0.377 nan 8.270 nan 0.000 0.440 315 R N 0.391 120.823 120.500 -0.115 0.000 2.096 315 R HA -0.058 4.269 4.340 -0.021 0.000 0.235 315 R C 2.342 178.761 176.300 0.197 0.000 1.127 315 R CA 1.314 57.454 56.100 0.066 0.000 0.968 315 R CB -0.306 30.081 30.300 0.145 0.000 0.861 315 R HN 0.196 nan 8.270 nan 0.000 0.440 316 A N 0.593 123.465 122.820 0.086 0.000 1.902 316 A HA -0.113 4.195 4.320 -0.021 0.000 0.217 316 A C 2.322 179.890 177.584 -0.026 0.000 1.181 316 A CA 1.359 53.361 52.037 -0.058 0.000 0.623 316 A CB -0.527 18.112 19.000 -0.601 0.000 0.818 316 A HN 0.115 nan 8.150 nan 0.000 0.443 317 V N 0.247 120.091 119.914 -0.117 0.000 2.343 317 V HA -0.231 3.877 4.120 -0.021 0.000 0.247 317 V C 2.738 178.958 176.094 0.210 0.000 1.051 317 V CA 2.085 64.445 62.300 0.100 0.000 1.036 317 V CB -0.837 31.052 31.823 0.111 0.000 0.654 317 V HN 0.543 nan 8.190 nan 0.000 0.451 318 R N -0.460 120.124 120.500 0.140 0.000 2.083 318 R HA -0.174 4.154 4.340 -0.021 0.000 0.237 318 R C 2.285 178.568 176.300 -0.028 0.000 1.137 318 R CA 1.859 57.977 56.100 0.030 0.000 0.951 318 R CB -0.758 29.511 30.300 -0.052 0.000 0.851 318 R HN 0.610 nan 8.270 nan 0.000 0.434 319 H N -1.285 117.796 119.070 0.018 0.000 2.387 319 H HA -0.071 4.473 4.556 -0.020 0.000 0.299 319 H C 1.851 177.154 175.328 -0.042 0.000 1.090 319 H CA 1.497 57.530 56.048 -0.024 0.000 1.332 319 H CB -0.173 29.554 29.762 -0.058 0.000 1.386 319 H HN 0.409 nan 8.280 nan 0.000 0.516 320 G N 1.047 109.928 108.800 0.135 0.000 2.422 320 G HA2 -0.302 3.646 3.960 -0.021 0.000 0.218 320 G HA3 -0.302 3.646 3.960 -0.021 0.000 0.218 320 G C 1.691 176.515 174.900 -0.128 0.000 1.146 320 G CA 0.643 45.641 45.100 -0.170 0.000 0.769 320 G HN 0.405 nan 8.290 nan 0.000 0.547 321 N N 0.445 119.153 118.700 0.014 0.000 2.120 321 N HA -0.096 4.632 4.740 -0.021 0.000 0.188 321 N C 2.187 177.667 175.510 -0.051 0.000 1.024 321 N CA 1.379 54.421 53.050 -0.013 0.000 0.852 321 N CB -0.286 38.199 38.487 -0.003 0.000 1.003 321 N HN 0.360 nan 8.380 nan 0.000 0.424 322 M N 0.446 120.008 119.600 -0.063 0.000 2.213 322 M HA -0.067 4.400 4.480 -0.021 0.000 0.263 322 M C 1.649 177.909 176.300 -0.067 0.000 1.062 322 M CA 1.099 56.357 55.300 -0.070 0.000 1.105 322 M CB 0.107 32.650 32.600 -0.094 0.000 1.385 322 M HN 0.150 nan 8.290 nan 0.000 0.417 323 L N -0.671 120.502 121.223 -0.084 0.000 2.492 323 L HA 0.123 4.451 4.340 -0.021 0.000 0.223 323 L C 1.200 178.008 176.870 -0.103 0.000 1.132 323 L CA 0.549 55.330 54.840 -0.099 0.000 0.850 323 L CB -0.274 41.704 42.059 -0.135 0.000 0.966 323 L HN 0.647 nan 8.230 nan 0.000 0.454 324 G N 0.125 108.866 108.800 -0.097 0.000 2.141 324 G HA2 -0.192 3.755 3.960 -0.021 0.000 0.195 324 G HA3 -0.192 3.755 3.960 -0.021 0.000 0.195 324 G C 0.300 175.148 174.900 -0.087 0.000 1.012 324 G CA -0.191 44.863 45.100 -0.076 0.000 0.696 324 G HN 0.431 nan 8.290 nan 0.000 0.508 325 A N -0.465 122.273 122.820 -0.136 0.000 2.524 325 A HA 0.605 4.912 4.320 -0.021 0.000 0.250 325 A C 1.196 178.772 177.584 -0.012 0.000 1.078 325 A CA 1.197 53.156 52.037 -0.129 0.000 0.761 325 A CB 0.300 19.128 19.000 -0.287 0.000 1.012 325 A HN 0.378 nan 8.150 nan 0.000 0.500 326 K N 0.609 121.014 120.400 0.009 0.000 2.379 326 K HA 0.101 4.409 4.320 -0.021 0.000 0.194 326 K C 0.358 176.998 176.600 0.067 0.000 1.031 326 K CA 1.100 57.405 56.287 0.031 0.000 1.037 326 K CB 0.326 32.836 32.500 0.016 0.000 0.824 326 K HN 0.932 nan 8.250 nan 0.000 0.516 327 E N -1.764 118.502 120.200 0.110 0.000 2.449 327 E HA 0.276 4.614 4.350 -0.021 0.000 0.278 327 E C -1.113 175.633 176.600 0.244 0.000 0.992 327 E CA -1.025 55.462 56.400 0.145 0.000 0.807 327 E CB 0.719 30.489 29.700 0.117 0.000 1.350 327 E HN -0.245 nan 8.360 nan 0.000 0.462 328 T N 1.758 116.450 114.554 0.230 0.000 2.822 328 T HA 0.051 4.389 4.350 -0.021 0.000 0.288 328 T C 0.089 174.968 174.700 0.298 0.000 0.991 328 T CA 0.684 62.945 62.100 0.269 0.000 1.176 328 T CB -0.347 68.688 68.868 0.278 0.000 0.951 328 T HN 0.512 nan 8.240 nan 0.000 0.526 329 F N 0.687 120.723 119.950 0.143 0.000 2.729 329 F HA 0.398 4.913 4.527 -0.019 0.000 0.304 329 F C 1.425 177.225 175.800 0.000 0.000 1.008 329 F CA -0.608 57.397 58.000 0.008 0.000 1.188 329 F CB -0.373 38.653 39.000 0.042 0.000 0.980 329 F HN 0.449 nan 8.300 nan 0.000 0.627 330 F N 2.528 121.893 119.950 -0.975 0.000 2.134 330 F HA -0.134 4.385 4.527 -0.015 0.000 0.299 330 F C 2.589 178.254 175.800 -0.226 0.000 1.097 330 F CA 1.809 59.421 58.000 -0.646 0.000 1.264 330 F CB -0.960 37.663 39.000 -0.628 0.000 1.001 330 F HN 0.259 nan 8.300 nan 0.000 0.479 331 Y N -0.185 120.017 120.300 -0.164 0.000 2.403 331 Y HA -0.053 4.483 4.550 -0.024 0.000 0.291 331 Y C 1.827 177.642 175.900 -0.142 0.000 1.143 331 Y CA 1.191 59.182 58.100 -0.182 0.000 1.257 331 Y CB -1.335 37.069 38.460 -0.094 0.000 0.984 331 Y HN -0.029 nan 8.280 nan 0.000 0.550 332 K N 0.745 120.649 120.400 -0.828 0.000 2.515 332 K HA 0.044 4.352 4.320 -0.021 0.000 0.196 332 K C 1.309 177.754 176.600 -0.258 0.000 1.038 332 K CA 0.843 56.788 56.287 -0.570 0.000 0.967 332 K CB -0.097 32.103 32.500 -0.501 0.000 0.780 332 K HN 0.458 nan 8.250 nan 0.000 0.483 333 L N 0.034 121.110 121.223 -0.244 0.000 2.567 333 L HA -0.019 4.308 4.340 -0.021 0.000 0.225 333 L C 1.815 178.564 176.870 -0.201 0.000 1.119 333 L CA -0.056 54.676 54.840 -0.180 0.000 0.871 333 L CB 0.112 42.076 42.059 -0.160 0.000 1.036 333 L HN -0.083 nan 8.230 nan 0.000 0.459 334 V N 0.418 120.200 119.914 -0.220 0.000 2.295 334 V HA -0.206 3.901 4.120 -0.021 0.000 0.246 334 V C 2.627 178.626 176.094 -0.159 0.000 1.049 334 V CA 2.139 64.316 62.300 -0.206 0.000 1.024 334 V CB -1.189 30.529 31.823 -0.175 0.000 0.648 334 V HN 0.562 nan 8.190 nan 0.000 0.447 335 G N 0.731 109.459 108.800 -0.120 0.000 2.545 335 G HA2 -0.217 3.731 3.960 -0.021 0.000 0.217 335 G HA3 -0.217 3.731 3.960 -0.021 0.000 0.217 335 G C -0.145 174.701 174.900 -0.089 0.000 1.218 335 G CA 1.297 46.341 45.100 -0.092 0.000 0.787 335 G HN 0.506 nan 8.290 nan 0.000 0.571 336 P HA -0.113 nan 4.420 nan 0.000 0.217 336 P C 2.023 179.273 177.300 -0.084 0.000 1.151 336 P CA 0.743 63.800 63.100 -0.071 0.000 0.849 336 P CB -0.119 31.545 31.700 -0.060 0.000 0.787 337 L N -0.726 120.431 121.223 -0.110 0.000 2.017 337 L HA -0.126 4.202 4.340 -0.021 0.000 0.208 337 L C 2.231 179.035 176.870 -0.110 0.000 1.073 337 L CA 1.712 56.478 54.840 -0.122 0.000 0.745 337 L CB -1.281 40.680 42.059 -0.163 0.000 0.894 337 L HN -0.134 nan 8.230 nan 0.000 0.432 338 I N -0.084 120.409 120.570 -0.128 0.000 2.194 338 I HA -0.329 3.828 4.170 -0.021 0.000 0.246 338 I C 1.892 177.969 176.117 -0.067 0.000 1.093 338 I CA 1.511 62.746 61.300 -0.108 0.000 1.355 338 I CB -0.564 37.366 38.000 -0.117 0.000 1.046 338 I HN 0.308 nan 8.210 nan 0.000 0.413 339 D N 0.066 120.426 120.400 -0.065 0.000 2.218 339 D HA -0.113 4.515 4.640 -0.021 0.000 0.204 339 D C 2.041 178.313 176.300 -0.047 0.000 0.976 339 D CA 1.398 55.368 54.000 -0.050 0.000 0.853 339 D CB -0.008 40.764 40.800 -0.046 0.000 0.939 339 D HN 0.402 nan 8.370 nan 0.000 0.481 340 V N -2.922 116.956 119.914 -0.060 0.000 3.660 340 V HA 0.149 4.257 4.120 -0.021 0.000 0.276 340 V C 1.596 177.652 176.094 -0.062 0.000 1.317 340 V CA 0.128 62.386 62.300 -0.069 0.000 1.097 340 V CB 0.170 31.930 31.823 -0.104 0.000 0.863 340 V HN -0.068 nan 8.190 nan 0.000 0.438 341 M N 1.081 120.662 119.600 -0.032 0.000 2.509 341 M HA 0.376 4.844 4.480 -0.021 0.000 0.250 341 M C 1.618 177.932 176.300 0.023 0.000 1.132 341 M CA 0.902 56.210 55.300 0.014 0.000 1.080 341 M CB -0.720 31.947 32.600 0.113 0.000 1.408 341 M HN 0.663 nan 8.290 nan 0.000 0.484 342 G N 1.461 110.264 108.800 0.005 0.000 2.596 342 G HA2 -0.373 3.574 3.960 -0.021 0.000 0.295 342 G HA3 -0.373 3.574 3.960 -0.021 0.000 0.295 342 G C 0.888 175.803 174.900 0.024 0.000 1.240 342 G CA 1.323 46.428 45.100 0.008 0.000 0.985 342 G HN 0.489 nan 8.290 nan 0.000 0.555 343 S N -0.007 115.709 115.700 0.026 0.000 2.447 343 S HA 0.247 4.705 4.470 -0.021 0.000 0.233 343 S C 2.483 177.118 174.600 0.058 0.000 1.006 343 S CA 1.691 59.911 58.200 0.033 0.000 0.957 343 S CB -0.314 62.903 63.200 0.027 0.000 0.773 343 S HN 2.044 nan 8.310 nan 0.000 0.507 344 A N 1.162 124.024 122.820 0.070 0.000 2.168 344 A HA 0.405 4.713 4.320 -0.021 0.000 0.215 344 A C 1.950 179.679 177.584 0.242 0.000 1.152 344 A CA 0.843 52.944 52.037 0.108 0.000 0.716 344 A CB -0.898 18.138 19.000 0.061 0.000 0.794 344 A HN 0.647 nan 8.150 nan 0.000 0.465 345 G N 0.034 108.954 108.800 0.200 0.000 3.337 345 G HA2 0.197 4.144 3.960 -0.021 0.000 0.246 345 G HA3 0.197 4.144 3.960 -0.021 0.000 0.246 345 G C 0.982 175.906 174.900 0.040 0.000 1.131 345 G CA 0.567 45.784 45.100 0.195 0.000 0.773 345 G HN 0.756 nan 8.290 nan 0.000 0.544 346 E N 0.811 121.047 120.200 0.060 0.000 2.118 346 E HA -0.184 4.153 4.350 -0.021 0.000 0.195 346 E C 1.056 177.651 176.600 -0.008 0.000 0.992 346 E CA 1.296 57.705 56.400 0.016 0.000 0.804 346 E CB -0.226 29.489 29.700 0.025 0.000 0.741 346 E HN 0.182 nan 8.360 nan 0.000 0.458 347 D N 0.702 121.113 120.400 0.018 0.000 2.178 347 D HA -0.100 4.528 4.640 -0.021 0.000 0.202 347 D C 2.006 178.245 176.300 -0.101 0.000 0.974 347 D CA 0.650 54.645 54.000 -0.010 0.000 0.841 347 D CB -0.064 40.766 40.800 0.050 0.000 0.953 347 D HN 0.192 nan 8.370 nan 0.000 0.478 348 L N 1.343 122.436 121.223 -0.217 0.000 2.072 348 L HA -0.063 4.264 4.340 -0.021 0.000 0.205 348 L C 2.089 178.821 176.870 -0.229 0.000 1.079 348 L CA 1.676 56.295 54.840 -0.367 0.000 0.752 348 L CB -0.430 41.170 42.059 -0.765 0.000 0.906 348 L HN -0.198 nan 8.230 nan 0.000 0.436 349 K N -0.379 119.922 120.400 -0.165 0.000 2.057 349 K HA -0.258 4.050 4.320 -0.021 0.000 0.207 349 K C 2.420 178.969 176.600 -0.084 0.000 1.049 349 K CA 1.603 57.823 56.287 -0.111 0.000 0.931 349 K CB -0.222 32.233 32.500 -0.075 0.000 0.714 349 K HN 0.291 nan 8.250 nan 0.000 0.440 350 R N 0.551 121.009 120.500 -0.071 0.000 2.127 350 R HA -0.149 4.179 4.340 -0.021 0.000 0.238 350 R C 0.789 177.054 176.300 -0.057 0.000 1.134 350 R CA 1.831 57.900 56.100 -0.052 0.000 0.975 350 R CB 0.093 30.370 30.300 -0.038 0.000 0.865 350 R HN 0.330 nan 8.270 nan 0.000 0.447 351 Q N -0.569 119.184 119.800 -0.078 0.000 2.182 351 Q HA 0.033 4.361 4.340 -0.021 0.000 0.270 351 Q C 0.735 176.682 176.000 -0.090 0.000 0.861 351 Q CA -0.282 55.476 55.803 -0.075 0.000 1.098 351 Q CB 1.191 29.885 28.738 -0.073 0.000 1.188 351 Q HN 0.367 nan 8.270 nan 0.000 0.464 352 Q N 1.232 120.977 119.800 -0.091 0.000 2.045 352 Q HA -0.264 4.064 4.340 -0.021 0.000 0.206 352 Q C 1.875 177.834 176.000 -0.069 0.000 0.991 352 Q CA 2.165 57.912 55.803 -0.095 0.000 0.851 352 Q CB -0.041 28.648 28.738 -0.081 0.000 0.911 352 Q HN 0.509 nan 8.270 nan 0.000 0.418 353 A N 0.658 123.447 122.820 -0.051 0.000 1.883 353 A HA -0.280 4.028 4.320 -0.021 0.000 0.217 353 A C 2.061 179.617 177.584 -0.047 0.000 1.186 353 A CA 1.787 53.800 52.037 -0.040 0.000 0.624 353 A CB -0.911 18.069 19.000 -0.034 0.000 0.822 353 A HN 0.654 nan 8.150 nan 0.000 0.444 354 Q N -0.163 119.608 119.800 -0.049 0.000 2.050 354 Q HA -0.143 4.184 4.340 -0.021 0.000 0.202 354 Q C 2.083 178.051 176.000 -0.053 0.000 0.980 354 Q CA 2.178 57.953 55.803 -0.047 0.000 0.840 354 Q CB -0.242 28.472 28.738 -0.041 0.000 0.898 354 Q HN 0.428 nan 8.270 nan 0.000 0.424 355 V N 1.344 121.217 119.914 -0.068 0.000 2.295 355 V HA -0.269 3.839 4.120 -0.021 0.000 0.246 355 V C 2.085 178.141 176.094 -0.063 0.000 1.049 355 V CA 2.217 64.470 62.300 -0.080 0.000 1.024 355 V CB -0.625 31.120 31.823 -0.130 0.000 0.648 355 V HN 0.406 nan 8.190 nan 0.000 0.447 356 E N -0.367 119.803 120.200 -0.049 0.000 2.058 356 E HA -0.324 4.014 4.350 -0.021 0.000 0.194 356 E C 2.290 178.852 176.600 -0.062 0.000 0.997 356 E CA 1.633 58.034 56.400 0.002 0.000 0.801 356 E CB -0.171 29.560 29.700 0.051 0.000 0.746 356 E HN 0.493 nan 8.360 nan 0.000 0.450 357 Q N 0.617 120.365 119.800 -0.087 0.000 2.079 357 Q HA -0.118 4.209 4.340 -0.021 0.000 0.200 357 Q C 2.094 178.046 176.000 -0.080 0.000 0.974 357 Q CA 1.199 56.932 55.803 -0.116 0.000 0.840 357 Q CB -0.200 28.486 28.738 -0.086 0.000 0.898 357 Q HN 0.127 nan 8.270 nan 0.000 0.430 358 V N 0.461 120.348 119.914 -0.045 0.000 2.287 358 V HA -0.277 3.831 4.120 -0.021 0.000 0.248 358 V C 2.316 178.412 176.094 0.004 0.000 1.053 358 V CA 1.854 64.143 62.300 -0.018 0.000 1.027 358 V CB -0.622 31.196 31.823 -0.009 0.000 0.646 358 V HN 0.366 nan 8.190 nan 0.000 0.447 359 L N -0.428 120.804 121.223 0.015 0.000 2.093 359 L HA -0.190 4.138 4.340 -0.021 0.000 0.208 359 L C 2.576 179.497 176.870 0.086 0.000 1.085 359 L CA 1.812 56.702 54.840 0.083 0.000 0.755 359 L CB -0.587 41.518 42.059 0.076 0.000 0.904 359 L HN 0.312 nan 8.230 nan 0.000 0.435 360 K N -0.207 120.182 120.400 -0.019 0.000 2.002 360 K HA -0.170 4.138 4.320 -0.021 0.000 0.209 360 K C 2.059 178.625 176.600 -0.056 0.000 1.048 360 K CA 1.942 58.149 56.287 -0.133 0.000 0.930 360 K CB -0.071 32.112 32.500 -0.528 0.000 0.714 360 K HN 0.153 nan 8.250 nan 0.000 0.438 361 T N 0.766 115.288 114.554 -0.054 0.000 2.684 361 T HA -0.175 4.162 4.350 -0.021 0.000 0.267 361 T C 1.630 176.346 174.700 0.028 0.000 1.036 361 T CA 1.820 63.910 62.100 -0.017 0.000 1.148 361 T CB -0.273 68.584 68.868 -0.018 0.000 0.863 361 T HN 0.361 nan 8.240 nan 0.000 0.436 362 E N 1.204 121.430 120.200 0.043 0.000 2.077 362 E HA -0.140 4.197 4.350 -0.021 0.000 0.193 362 E C 2.113 178.776 176.600 0.106 0.000 0.989 362 E CA 1.505 57.945 56.400 0.066 0.000 0.800 362 E CB -0.191 29.544 29.700 0.059 0.000 0.746 362 E HN 0.634 nan 8.360 nan 0.000 0.452 363 E N 0.051 120.314 120.200 0.104 0.000 2.072 363 E HA -0.220 4.118 4.350 -0.021 0.000 0.191 363 E C 1.889 178.566 176.600 0.128 0.000 0.985 363 E CA 1.271 57.746 56.400 0.125 0.000 0.801 363 E CB -0.063 29.686 29.700 0.081 0.000 0.750 363 E HN 0.361 nan 8.360 nan 0.000 0.452 364 E N 0.101 120.353 120.200 0.087 0.000 2.077 364 E HA -0.271 4.067 4.350 -0.021 0.000 0.193 364 E C 2.136 178.786 176.600 0.083 0.000 0.989 364 E CA 1.342 57.783 56.400 0.069 0.000 0.800 364 E CB -0.075 29.645 29.700 0.034 0.000 0.746 364 E HN 0.173 nan 8.360 nan 0.000 0.452 365 Q N 0.319 120.179 119.800 0.099 0.000 2.061 365 Q HA -0.201 4.127 4.340 -0.021 0.000 0.204 365 Q C 1.806 177.925 176.000 0.199 0.000 0.984 365 Q CA 1.467 57.341 55.803 0.118 0.000 0.846 365 Q CB -0.375 28.424 28.738 0.102 0.000 0.902 365 Q HN 0.282 nan 8.270 nan 0.000 0.421 366 F N 0.320 120.295 119.950 0.041 0.000 2.234 366 F HA 0.129 4.643 4.527 -0.021 0.000 0.299 366 F C 1.895 177.743 175.800 0.081 0.000 1.087 366 F CA 0.938 58.972 58.000 0.058 0.000 1.340 366 F CB -0.856 38.157 39.000 0.023 0.000 1.031 366 F HN 0.168 nan 8.300 nan 0.000 0.500 367 A N 0.581 123.405 122.820 0.007 0.000 2.076 367 A HA -0.195 4.113 4.320 -0.021 0.000 0.220 367 A C 2.281 179.837 177.584 -0.046 0.000 1.160 367 A CA 1.360 53.349 52.037 -0.080 0.000 0.653 367 A CB -0.737 18.265 19.000 0.005 0.000 0.801 367 A HN 0.460 nan 8.150 nan 0.000 0.455 368 R N -0.706 119.802 120.500 0.015 0.000 2.193 368 R HA -0.084 4.244 4.340 -0.021 0.000 0.229 368 R C 1.581 177.905 176.300 0.040 0.000 1.110 368 R CA 1.686 57.805 56.100 0.031 0.000 0.988 368 R CB -0.271 30.059 30.300 0.050 0.000 0.871 368 R HN 0.736 nan 8.270 nan 0.000 0.458 369 T N -3.546 111.032 114.554 0.040 0.000 3.009 369 T HA 0.107 4.445 4.350 -0.021 0.000 0.267 369 T C 1.378 176.144 174.700 0.110 0.000 0.942 369 T CA -0.424 61.763 62.100 0.145 0.000 0.883 369 T CB 0.051 69.082 68.868 0.272 0.000 1.192 369 T HN -0.001 nan 8.240 nan 0.000 0.524 370 L N 2.376 123.469 121.223 -0.216 0.000 1.955 370 L HA 0.046 4.374 4.340 -0.021 0.000 0.213 370 L C 2.350 179.209 176.870 -0.018 0.000 1.072 370 L CA 2.075 56.720 54.840 -0.326 0.000 0.755 370 L CB -0.809 40.803 42.059 -0.745 0.000 0.888 370 L HN 0.269 nan 8.230 nan 0.000 0.432 371 E N -0.724 119.443 120.200 -0.054 0.000 2.077 371 E HA -0.227 4.111 4.350 -0.021 0.000 0.193 371 E C 2.241 178.828 176.600 -0.022 0.000 0.989 371 E CA 1.279 57.666 56.400 -0.022 0.000 0.800 371 E CB -0.151 29.536 29.700 -0.022 0.000 0.746 371 E HN 0.515 nan 8.360 nan 0.000 0.452 372 R N 0.105 120.606 120.500 0.000 0.000 2.081 372 R HA -0.103 4.225 4.340 -0.021 0.000 0.235 372 R C 2.521 178.667 176.300 -0.257 0.000 1.131 372 R CA 1.215 57.313 56.100 -0.003 0.000 0.960 372 R CB -0.497 29.903 30.300 0.167 0.000 0.856 372 R HN 0.189 nan 8.270 nan 0.000 0.436 373 G N 1.149 109.707 108.800 -0.404 0.000 2.402 373 G HA2 -0.194 3.754 3.960 -0.021 0.000 0.216 373 G HA3 -0.194 3.754 3.960 -0.021 0.000 0.216 373 G C 1.476 176.055 174.900 -0.536 0.000 1.162 373 G CA 0.291 44.745 45.100 -1.078 0.000 0.777 373 G HN 0.111 nan 8.290 nan 0.000 0.539 374 L N 0.618 121.796 121.223 -0.075 0.000 2.083 374 L HA -0.045 4.282 4.340 -0.021 0.000 0.209 374 L C 3.401 180.226 176.870 -0.074 0.000 1.083 374 L CA 0.905 55.756 54.840 0.019 0.000 0.752 374 L CB -0.385 41.713 42.059 0.064 0.000 0.899 374 L HN 0.312 nan 8.230 nan 0.000 0.433 375 A N 0.140 122.897 122.820 -0.106 0.000 1.877 375 A HA -0.237 4.071 4.320 -0.021 0.000 0.216 375 A C 2.207 179.719 177.584 -0.120 0.000 1.186 375 A CA 1.746 53.729 52.037 -0.090 0.000 0.620 375 A CB -0.688 18.271 19.000 -0.069 0.000 0.822 375 A HN 0.326 nan 8.150 nan 0.000 0.443 376 L N -0.746 120.346 121.223 -0.218 0.000 2.046 376 L HA -0.113 4.214 4.340 -0.021 0.000 0.208 376 L C 2.231 179.006 176.870 -0.159 0.000 1.077 376 L CA 2.087 56.798 54.840 -0.215 0.000 0.747 376 L CB -0.637 41.191 42.059 -0.384 0.000 0.896 376 L HN 0.349 nan 8.230 nan 0.000 0.432 377 L N -0.373 120.743 121.223 -0.178 0.000 2.046 377 L HA -0.197 4.131 4.340 -0.021 0.000 0.208 377 L C 2.060 178.905 176.870 -0.041 0.000 1.077 377 L CA 1.895 56.684 54.840 -0.084 0.000 0.747 377 L CB -1.102 40.939 42.059 -0.031 0.000 0.896 377 L HN 0.314 nan 8.230 nan 0.000 0.432 378 D N -0.213 120.162 120.400 -0.042 0.000 2.097 378 D HA -0.198 4.430 4.640 -0.021 0.000 0.195 378 D C 2.094 178.379 176.300 -0.024 0.000 0.989 378 D CA 1.519 55.503 54.000 -0.026 0.000 0.827 378 D CB -0.030 40.754 40.800 -0.026 0.000 0.966 378 D HN 0.525 nan 8.370 nan 0.000 0.456 379 E N 0.423 120.603 120.200 -0.034 0.000 2.085 379 E HA -0.172 4.165 4.350 -0.021 0.000 0.194 379 E C 1.994 178.584 176.600 -0.016 0.000 0.994 379 E CA 0.813 57.198 56.400 -0.024 0.000 0.801 379 E CB 0.076 29.759 29.700 -0.029 0.000 0.743 379 E HN 0.259 nan 8.360 nan 0.000 0.453 380 E N 0.475 120.664 120.200 -0.019 0.000 2.107 380 E HA -0.114 4.224 4.350 -0.021 0.000 0.191 380 E C 2.242 178.843 176.600 0.001 0.000 0.982 380 E CA 0.625 57.022 56.400 -0.005 0.000 0.809 380 E CB -0.068 29.630 29.700 -0.003 0.000 0.756 380 E HN 0.321 nan 8.360 nan 0.000 0.459 381 L N 0.380 121.603 121.223 -0.001 0.000 2.156 381 L HA -0.062 4.265 4.340 -0.021 0.000 0.208 381 L C 2.466 179.337 176.870 0.001 0.000 1.095 381 L CA 0.804 55.646 54.840 0.003 0.000 0.770 381 L CB -0.408 41.653 42.059 0.003 0.000 0.914 381 L HN 0.037 nan 8.230 nan 0.000 0.439 382 A N 1.154 123.973 122.820 -0.002 0.000 1.933 382 A HA -0.203 4.104 4.320 -0.021 0.000 0.218 382 A C 2.163 179.748 177.584 0.000 0.000 1.175 382 A CA 1.875 53.910 52.037 -0.002 0.000 0.628 382 A CB -0.302 18.695 19.000 -0.005 0.000 0.814 382 A HN 0.541 nan 8.150 nan 0.000 0.444 383 K N -1.006 119.395 120.400 0.002 0.000 2.358 383 K HA 0.327 4.634 4.320 -0.021 0.000 0.197 383 K C 0.096 176.700 176.600 0.007 0.000 1.025 383 K CA -0.470 55.819 56.287 0.004 0.000 1.104 383 K CB -0.257 32.245 32.500 0.004 0.000 0.855 383 K HN 0.246 nan 8.250 nan 0.000 0.531 384 L N 2.446 123.674 121.223 0.007 0.000 2.455 384 L HA 0.112 4.440 4.340 -0.021 0.000 0.272 384 L C -0.439 176.436 176.870 0.009 0.000 1.174 384 L CA 0.389 55.236 54.840 0.010 0.000 0.869 384 L CB 1.394 43.460 42.059 0.012 0.000 1.130 384 L HN 0.201 nan 8.230 nan 0.000 0.474 385 S N 4.527 120.233 115.700 0.010 0.000 2.448 385 S HA 0.830 5.287 4.470 -0.021 0.000 0.320 385 S C -0.085 174.521 174.600 0.009 0.000 1.071 385 S CA 0.337 58.541 58.200 0.008 0.000 1.113 385 S CB -0.259 62.946 63.200 0.008 0.000 0.972 385 S HN 1.512 nan 8.310 nan 0.000 0.465 386 G N 4.128 112.933 108.800 0.007 0.000 2.422 386 G HA2 -0.063 3.885 3.960 -0.021 0.000 0.607 386 G HA3 -0.063 3.885 3.960 -0.021 0.000 0.607 386 G C -0.536 174.369 174.900 0.008 0.000 1.270 386 G CA 0.016 45.120 45.100 0.007 0.000 0.992 386 G HN 0.770 nan 8.290 nan 0.000 0.499 387 D N -0.980 119.424 120.400 0.007 0.000 2.424 387 D HA 0.355 4.983 4.640 -0.021 0.000 0.220 387 D C 0.545 176.851 176.300 0.009 0.000 1.150 387 D CA 0.524 54.528 54.000 0.007 0.000 0.831 387 D CB 0.402 41.204 40.800 0.003 0.000 0.981 387 D HN 0.537 nan 8.370 nan 0.000 0.500 388 T N 0.915 115.477 114.554 0.014 0.000 2.937 388 T HA 0.321 4.659 4.350 -0.021 0.000 0.297 388 T C -0.635 174.081 174.700 0.026 0.000 0.991 388 T CA -0.712 61.400 62.100 0.019 0.000 0.990 388 T CB 1.931 70.810 68.868 0.019 0.000 0.991 388 T HN 0.040 nan 8.240 nan 0.000 0.440 389 L N 5.204 126.446 121.223 0.032 0.000 2.410 389 L HA 0.278 4.606 4.340 -0.021 0.000 0.273 389 L C 0.488 177.392 176.870 0.057 0.000 1.152 389 L CA -0.153 54.713 54.840 0.043 0.000 0.855 389 L CB 0.313 42.400 42.059 0.047 0.000 1.129 389 L HN 0.650 nan 8.230 nan 0.000 0.463 390 D N 3.112 123.549 120.400 0.062 0.000 2.382 390 D HA 0.007 4.634 4.640 -0.021 0.000 0.240 390 D C 0.938 177.306 176.300 0.112 0.000 1.146 390 D CA 0.233 54.276 54.000 0.073 0.000 0.897 390 D CB 1.088 41.925 40.800 0.062 0.000 1.197 390 D HN 0.695 nan 8.370 nan 0.000 0.432 391 G N 0.909 109.782 108.800 0.122 0.000 2.432 391 G HA2 -0.317 3.630 3.960 -0.021 0.000 0.219 391 G HA3 -0.317 3.630 3.960 -0.021 0.000 0.219 391 G C 1.249 176.286 174.900 0.229 0.000 1.135 391 G CA 0.720 45.934 45.100 0.190 0.000 0.767 391 G HN 0.744 nan 8.290 nan 0.000 0.550 392 E N -0.070 120.225 120.200 0.158 0.000 2.077 392 E HA -0.126 4.211 4.350 -0.021 0.000 0.193 392 E C 2.478 179.223 176.600 0.242 0.000 0.989 392 E CA 1.478 57.989 56.400 0.184 0.000 0.800 392 E CB -0.097 29.671 29.700 0.113 0.000 0.746 392 E HN 0.360 nan 8.360 nan 0.000 0.452 393 T N 0.525 115.187 114.554 0.180 0.000 2.737 393 T HA -0.103 4.235 4.350 -0.021 0.000 0.265 393 T C 1.859 176.678 174.700 0.198 0.000 1.038 393 T CA 1.239 63.430 62.100 0.153 0.000 1.144 393 T CB -0.303 68.622 68.868 0.094 0.000 0.866 393 T HN 0.334 nan 8.240 nan 0.000 0.434 394 A N 0.981 123.950 122.820 0.248 0.000 1.908 394 A HA -0.065 4.243 4.320 -0.021 0.000 0.218 394 A C 2.012 179.906 177.584 0.517 0.000 1.181 394 A CA 1.429 53.648 52.037 0.304 0.000 0.627 394 A CB -0.950 18.207 19.000 0.262 0.000 0.818 394 A HN 0.498 nan 8.150 nan 0.000 0.445 395 F N 0.311 120.524 119.950 0.438 0.000 2.186 395 F HA -0.057 4.458 4.527 -0.020 0.000 0.299 395 F C 2.283 178.286 175.800 0.339 0.000 1.090 395 F CA 1.663 59.895 58.000 0.387 0.000 1.307 395 F CB -0.206 38.844 39.000 0.083 0.000 1.019 395 F HN 0.207 nan 8.300 nan 0.000 0.489 396 R N 0.278 120.913 120.500 0.225 0.000 2.092 396 R HA -0.122 4.206 4.340 -0.021 0.000 0.231 396 R C 2.198 178.577 176.300 0.132 0.000 1.119 396 R CA 1.678 57.844 56.100 0.110 0.000 0.970 396 R CB -0.437 29.961 30.300 0.163 0.000 0.864 396 R HN 0.399 nan 8.270 nan 0.000 0.440 397 L N -0.372 120.942 121.223 0.152 0.000 2.083 397 L HA -0.198 4.130 4.340 -0.021 0.000 0.209 397 L C 2.330 179.327 176.870 0.211 0.000 1.083 397 L CA 1.332 56.214 54.840 0.071 0.000 0.752 397 L CB -0.580 41.437 42.059 -0.070 0.000 0.899 397 L HN 0.280 nan 8.230 nan 0.000 0.433 398 Y N 0.820 121.204 120.300 0.140 0.000 2.133 398 Y HA -0.303 4.235 4.550 -0.021 0.000 0.287 398 Y C 2.309 178.196 175.900 -0.021 0.000 1.134 398 Y CA 2.132 60.327 58.100 0.157 0.000 1.133 398 Y CB -0.205 38.429 38.460 0.292 0.000 0.987 398 Y HN 0.204 nan 8.280 nan 0.000 0.502 399 D N -1.335 118.910 120.400 -0.258 0.000 2.123 399 D HA -0.116 4.512 4.640 -0.021 0.000 0.200 399 D C 1.862 177.998 176.300 -0.273 0.000 0.976 399 D CA 1.942 55.695 54.000 -0.413 0.000 0.831 399 D CB -0.030 40.429 40.800 -0.568 0.000 0.974 399 D HN 0.387 nan 8.370 nan 0.000 0.469 400 T N -1.552 112.872 114.554 -0.216 0.000 2.939 400 T HA -0.000 4.337 4.350 -0.021 0.000 0.254 400 T C 0.854 175.286 174.700 -0.445 0.000 1.041 400 T CA 0.699 62.581 62.100 -0.362 0.000 1.142 400 T CB -0.146 68.421 68.868 -0.503 0.000 0.874 400 T HN 0.217 nan 8.240 nan 0.000 0.452 401 Y N 0.267 120.513 120.300 -0.089 0.000 2.467 401 Y HA 0.436 4.973 4.550 -0.021 0.000 0.250 401 Y C 1.757 177.817 175.900 0.267 0.000 1.155 401 Y CA -0.313 57.779 58.100 -0.014 0.000 1.249 401 Y CB 0.358 38.623 38.460 -0.324 0.000 1.146 401 Y HN 0.278 nan 8.280 nan 0.000 0.524 402 G N 0.392 109.354 108.800 0.269 0.000 2.176 402 G HA2 -0.303 3.645 3.960 -0.021 0.000 0.252 402 G HA3 -0.303 3.645 3.960 -0.021 0.000 0.252 402 G C -0.382 174.795 174.900 0.461 0.000 1.024 402 G CA -0.344 44.907 45.100 0.251 0.000 0.755 402 G HN 0.138 nan 8.290 nan 0.000 0.507 403 F N 1.324 121.412 119.950 0.231 0.000 2.413 403 F HA 0.414 4.929 4.527 -0.020 0.000 0.359 403 F C -1.414 174.538 175.800 0.253 0.000 1.122 403 F CA -2.975 55.163 58.000 0.231 0.000 1.160 403 F CB 0.927 40.068 39.000 0.235 0.000 1.146 403 F HN -0.087 nan 8.300 nan 0.000 0.514 404 P HA -0.042 nan 4.420 nan 0.000 0.267 404 P C 1.077 178.463 177.300 0.144 0.000 1.200 404 P CA 0.110 63.390 63.100 0.300 0.000 0.772 404 P CB 1.024 32.748 31.700 0.039 0.000 0.855 405 V N 2.694 122.586 119.914 -0.036 0.000 2.469 405 V HA -0.227 3.881 4.120 -0.021 0.000 0.251 405 V C 1.617 177.611 176.094 -0.165 0.000 1.064 405 V CA 2.561 64.659 62.300 -0.337 0.000 1.066 405 V CB -0.991 30.166 31.823 -1.110 0.000 0.667 405 V HN 0.666 nan 8.190 nan 0.000 0.461 406 D N -0.574 119.766 120.400 -0.100 0.000 2.224 406 D HA -0.199 4.428 4.640 -0.021 0.000 0.205 406 D C 2.125 178.412 176.300 -0.021 0.000 0.965 406 D CA 1.397 55.364 54.000 -0.054 0.000 0.852 406 D CB -0.298 40.478 40.800 -0.039 0.000 0.947 406 D HN 0.544 nan 8.370 nan 0.000 0.494 407 L N 0.809 122.015 121.223 -0.028 0.000 2.072 407 L HA -0.123 4.205 4.340 -0.021 0.000 0.205 407 L C 2.313 179.185 176.870 0.005 0.000 1.079 407 L CA 1.417 56.233 54.840 -0.040 0.000 0.752 407 L CB -0.467 41.511 42.059 -0.134 0.000 0.906 407 L HN -0.072 nan 8.230 nan 0.000 0.436 408 T N 0.125 114.723 114.554 0.074 0.000 2.746 408 T HA -0.161 4.177 4.350 -0.021 0.000 0.267 408 T C 1.892 176.627 174.700 0.057 0.000 1.039 408 T CA 1.322 63.501 62.100 0.132 0.000 1.142 408 T CB -0.381 68.587 68.868 0.167 0.000 0.866 408 T HN 0.558 nan 8.240 nan 0.000 0.444 409 A N 1.418 124.247 122.820 0.015 0.000 1.933 409 A HA -0.160 4.147 4.320 -0.021 0.000 0.218 409 A C 2.095 179.695 177.584 0.026 0.000 1.175 409 A CA 2.068 54.109 52.037 0.006 0.000 0.628 409 A CB -0.765 18.222 19.000 -0.022 0.000 0.814 409 A HN 0.501 nan 8.150 nan 0.000 0.444 410 D N -0.462 119.961 120.400 0.038 0.000 2.097 410 D HA -0.116 4.512 4.640 -0.021 0.000 0.195 410 D C 1.832 178.159 176.300 0.045 0.000 0.989 410 D CA 1.565 55.609 54.000 0.073 0.000 0.827 410 D CB -0.106 40.751 40.800 0.095 0.000 0.966 410 D HN 0.152 nan 8.370 nan 0.000 0.456 411 V N -0.098 119.822 119.914 0.010 0.000 2.343 411 V HA -0.283 3.825 4.120 -0.021 0.000 0.247 411 V C 2.779 178.884 176.094 0.018 0.000 1.051 411 V CA 1.596 63.892 62.300 -0.006 0.000 1.036 411 V CB -0.577 31.255 31.823 0.014 0.000 0.654 411 V HN 0.428 nan 8.190 nan 0.000 0.451 412 C N -0.605 118.713 119.300 0.030 0.000 2.440 412 C HA -0.106 4.342 4.460 -0.021 0.000 0.278 412 C C 2.917 177.924 174.990 0.028 0.000 1.295 412 C CA 1.065 60.099 59.018 0.027 0.000 1.738 412 C CB -1.130 26.627 27.740 0.027 0.000 1.987 412 C HN 0.528 nan 8.230 nan 0.000 0.492 413 R N 1.126 121.649 120.500 0.038 0.000 2.105 413 R HA -0.145 4.182 4.340 -0.021 0.000 0.239 413 R C 1.915 178.259 176.300 0.073 0.000 1.135 413 R CA 1.429 57.557 56.100 0.047 0.000 0.967 413 R CB -0.220 30.115 30.300 0.058 0.000 0.861 413 R HN 0.617 nan 8.270 nan 0.000 0.442 414 E N -0.430 119.816 120.200 0.077 0.000 2.409 414 E HA -0.148 4.189 4.350 -0.021 0.000 0.198 414 E C 0.934 177.554 176.600 0.033 0.000 1.024 414 E CA 0.728 57.166 56.400 0.063 0.000 0.861 414 E CB 0.189 29.906 29.700 0.029 0.000 0.788 414 E HN 0.300 nan 8.360 nan 0.000 0.521 415 R N 0.449 120.964 120.500 0.025 0.000 2.613 415 R HA 0.164 4.492 4.340 -0.021 0.000 0.361 415 R C -0.238 176.070 176.300 0.013 0.000 1.072 415 R CA -0.180 55.928 56.100 0.013 0.000 1.089 415 R CB 0.367 30.672 30.300 0.008 0.000 1.343 415 R HN 0.003 nan 8.270 nan 0.000 0.571 416 N N 1.063 119.773 118.700 0.017 0.000 2.735 416 N HA -0.178 4.550 4.740 -0.021 0.000 0.248 416 N C -0.810 174.703 175.510 0.005 0.000 1.083 416 N CA 1.015 54.071 53.050 0.009 0.000 0.703 416 N CB -0.606 37.883 38.487 0.004 0.000 1.005 416 N HN 0.240 nan 8.380 nan 0.000 0.550 417 I N 0.663 121.239 120.570 0.009 0.000 2.474 417 I HA 0.266 4.424 4.170 -0.021 0.000 0.294 417 I C 0.863 176.985 176.117 0.008 0.000 1.005 417 I CA -0.471 60.835 61.300 0.009 0.000 1.113 417 I CB 1.861 39.869 38.000 0.013 0.000 1.289 417 I HN -0.123 nan 8.210 nan 0.000 0.436 418 K N 3.722 124.126 120.400 0.006 0.000 2.109 418 K HA 0.706 5.014 4.320 -0.021 0.000 0.243 418 K C -0.828 175.779 176.600 0.012 0.000 1.006 418 K CA -0.739 55.550 56.287 0.004 0.000 0.917 418 K CB 1.552 34.052 32.500 0.001 0.000 1.081 418 K HN 0.244 nan 8.250 nan 0.000 0.468 419 V N 1.156 121.075 119.914 0.009 0.000 2.555 419 V HA 0.049 4.156 4.120 -0.021 0.000 0.302 419 V C -0.736 175.375 176.094 0.027 0.000 1.038 419 V CA -0.780 61.531 62.300 0.018 0.000 0.887 419 V CB 1.657 33.479 31.823 -0.002 0.000 0.991 419 V HN 0.708 nan 8.190 nan 0.000 0.434 420 D N 3.600 124.030 120.400 0.050 0.000 2.441 420 D HA 0.064 4.692 4.640 -0.021 0.000 0.243 420 D C 1.233 177.589 176.300 0.093 0.000 1.257 420 D CA 0.114 54.150 54.000 0.061 0.000 1.027 420 D CB 0.741 41.579 40.800 0.064 0.000 1.084 420 D HN 0.498 nan 8.370 nan 0.000 0.514 421 E N 2.435 122.678 120.200 0.071 0.000 2.110 421 E HA -0.170 4.167 4.350 -0.021 0.000 0.193 421 E C 1.799 178.485 176.600 0.143 0.000 0.988 421 E CA 0.972 57.433 56.400 0.102 0.000 0.804 421 E CB -0.194 29.537 29.700 0.052 0.000 0.745 421 E HN 0.609 nan 8.360 nan 0.000 0.458 422 A N 1.225 124.096 122.820 0.085 0.000 1.933 422 A HA -0.087 4.221 4.320 -0.021 0.000 0.218 422 A C 2.491 180.107 177.584 0.054 0.000 1.175 422 A CA 1.911 53.983 52.037 0.059 0.000 0.628 422 A CB -1.030 17.989 19.000 0.032 0.000 0.814 422 A HN 0.338 nan 8.150 nan 0.000 0.444 423 G N -1.330 107.513 108.800 0.071 0.000 2.402 423 G HA2 -0.200 3.748 3.960 -0.021 0.000 0.216 423 G HA3 -0.200 3.748 3.960 -0.021 0.000 0.216 423 G C 1.476 176.415 174.900 0.065 0.000 1.162 423 G CA 1.061 46.193 45.100 0.054 0.000 0.777 423 G HN 0.526 nan 8.290 nan 0.000 0.539 424 F N 1.402 121.353 119.950 0.002 0.000 2.095 424 F HA -0.046 4.468 4.527 -0.021 0.000 0.298 424 F C 2.656 178.427 175.800 -0.049 0.000 1.104 424 F CA 1.894 59.906 58.000 0.020 0.000 1.232 424 F CB 0.118 39.150 39.000 0.052 0.000 0.987 424 F HN 0.065 nan 8.300 nan 0.000 0.475 425 E N 0.612 120.812 120.200 -0.001 0.000 2.110 425 E HA -0.184 4.154 4.350 -0.021 0.000 0.193 425 E C 2.385 178.860 176.600 -0.209 0.000 0.988 425 E CA 1.083 57.411 56.400 -0.121 0.000 0.804 425 E CB -0.634 29.080 29.700 0.024 0.000 0.745 425 E HN 0.521 nan 8.360 nan 0.000 0.458 426 A N 1.314 124.039 122.820 -0.159 0.000 1.902 426 A HA -0.104 4.204 4.320 -0.021 0.000 0.217 426 A C 2.406 179.814 177.584 -0.293 0.000 1.181 426 A CA 2.007 53.941 52.037 -0.171 0.000 0.623 426 A CB -0.514 18.421 19.000 -0.108 0.000 0.818 426 A HN 0.272 nan 8.150 nan 0.000 0.443 427 A N -0.755 121.809 122.820 -0.427 0.000 1.902 427 A HA -0.104 4.204 4.320 -0.021 0.000 0.217 427 A C 2.211 179.157 177.584 -1.063 0.000 1.181 427 A CA 1.856 53.437 52.037 -0.759 0.000 0.623 427 A CB -0.482 17.983 19.000 -0.890 0.000 0.818 427 A HN 0.446 nan 8.150 nan 0.000 0.443 428 M N -0.833 118.225 119.600 -0.903 0.000 2.086 428 M HA -0.150 4.317 4.480 -0.021 0.000 0.261 428 M C 2.097 178.209 176.300 -0.312 0.000 1.067 428 M CA 2.035 57.001 55.300 -0.556 0.000 1.116 428 M CB -1.145 31.174 32.600 -0.468 0.000 1.348 428 M HN 0.589 nan 8.290 nan 0.000 0.407 429 E N 0.895 120.932 120.200 -0.271 0.000 2.077 429 E HA -0.173 4.165 4.350 -0.021 0.000 0.193 429 E C 1.701 178.208 176.600 -0.154 0.000 0.989 429 E CA 1.650 57.951 56.400 -0.165 0.000 0.800 429 E CB -0.103 29.519 29.700 -0.130 0.000 0.746 429 E HN 0.516 nan 8.360 nan 0.000 0.452 430 E N 0.068 120.144 120.200 -0.207 0.000 2.085 430 E HA -0.255 4.082 4.350 -0.021 0.000 0.194 430 E C 2.111 178.632 176.600 -0.131 0.000 0.994 430 E CA 1.383 57.684 56.400 -0.165 0.000 0.801 430 E CB -0.148 29.433 29.700 -0.198 0.000 0.743 430 E HN 0.381 nan 8.360 nan 0.000 0.453 431 Q N 0.587 120.287 119.800 -0.166 0.000 2.119 431 Q HA -0.148 4.180 4.340 -0.021 0.000 0.201 431 Q C 2.123 178.113 176.000 -0.016 0.000 0.972 431 Q CA 1.015 56.789 55.803 -0.048 0.000 0.847 431 Q CB 0.133 28.906 28.738 0.059 0.000 0.903 431 Q HN 0.139 nan 8.270 nan 0.000 0.433 432 R N -0.301 120.176 120.500 -0.038 0.000 2.096 432 R HA -0.081 4.247 4.340 -0.021 0.000 0.235 432 R C 2.331 178.616 176.300 -0.024 0.000 1.127 432 R CA 1.050 57.136 56.100 -0.023 0.000 0.968 432 R CB -0.052 30.228 30.300 -0.034 0.000 0.861 432 R HN 0.154 nan 8.270 nan 0.000 0.440 433 R N 0.587 121.065 120.500 -0.038 0.000 2.081 433 R HA -0.075 4.253 4.340 -0.021 0.000 0.235 433 R C 2.158 178.448 176.300 -0.018 0.000 1.131 433 R CA 1.261 57.344 56.100 -0.029 0.000 0.960 433 R CB -0.443 29.834 30.300 -0.038 0.000 0.856 433 R HN 0.301 nan 8.270 nan 0.000 0.436 434 R N 0.209 120.698 120.500 -0.017 0.000 2.081 434 R HA -0.043 4.285 4.340 -0.021 0.000 0.235 434 R C 2.262 178.564 176.300 0.003 0.000 1.131 434 R CA 1.413 57.510 56.100 -0.005 0.000 0.960 434 R CB -0.396 29.904 30.300 0.001 0.000 0.856 434 R HN 0.186 nan 8.270 nan 0.000 0.436 435 A N 1.365 124.187 122.820 0.004 0.000 1.902 435 A HA -0.163 4.145 4.320 -0.021 0.000 0.217 435 A C 2.119 179.703 177.584 0.001 0.000 1.181 435 A CA 1.153 53.194 52.037 0.006 0.000 0.623 435 A CB -0.331 18.674 19.000 0.009 0.000 0.818 435 A HN 0.220 nan 8.150 nan 0.000 0.443 436 R N -0.661 119.837 120.500 -0.004 0.000 2.081 436 R HA -0.139 4.188 4.340 -0.021 0.000 0.235 436 R C 2.322 178.626 176.300 0.006 0.000 1.131 436 R CA 1.435 57.533 56.100 -0.004 0.000 0.960 436 R CB -0.350 29.945 30.300 -0.008 0.000 0.856 436 R HN 0.789 nan 8.270 nan 0.000 0.436 437 E N 0.745 120.948 120.200 0.006 0.000 2.085 437 E HA -0.206 4.131 4.350 -0.021 0.000 0.194 437 E C 1.881 178.489 176.600 0.014 0.000 0.994 437 E CA 1.346 57.752 56.400 0.011 0.000 0.801 437 E CB -0.012 29.691 29.700 0.005 0.000 0.743 437 E HN 0.369 nan 8.360 nan 0.000 0.453 438 A N 0.255 123.082 122.820 0.011 0.000 1.929 438 A HA -0.096 4.212 4.320 -0.021 0.000 0.216 438 A C 2.282 179.875 177.584 0.016 0.000 1.176 438 A CA 1.553 53.598 52.037 0.013 0.000 0.628 438 A CB -0.536 18.471 19.000 0.011 0.000 0.816 438 A HN 0.312 nan 8.150 nan 0.000 0.444 439 S N -1.862 113.846 115.700 0.014 0.000 2.406 439 S HA 0.316 4.774 4.470 -0.021 0.000 0.228 439 S C 1.372 175.989 174.600 0.029 0.000 1.020 439 S CA 1.694 59.902 58.200 0.014 0.000 0.965 439 S CB -0.621 62.579 63.200 -0.000 0.000 0.798 439 S HN 1.830 nan 8.310 nan 0.000 0.488 440 G N 0.709 109.532 108.800 0.038 0.000 2.498 440 G HA2 -0.284 3.664 3.960 -0.021 0.000 0.245 440 G HA3 -0.284 3.664 3.960 -0.021 0.000 0.245 440 G C 0.062 175.027 174.900 0.109 0.000 1.204 440 G CA -0.150 44.996 45.100 0.077 0.000 0.933 440 G HN 0.643 nan 8.290 nan 0.000 0.574 441 F N 0.000 119.949 119.950 -0.002 0.000 2.286 441 F HA 0.000 4.515 4.527 -0.020 0.000 0.279 441 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 441 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 441 F HN 0.000 nan 8.300 nan 0.000 0.574