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 1vkm_1_B DATA FIRST_RESID -7 DATA SEQUENCE KIHHHHHHVI IESRIEKGKP VVGXETTVFV HGLPRKEAIE LFRRAKEISR DATA SEQUENCE EKGFQLAVIG ILKGKIVAGX SEEELEAXXR EGADKVGTRE IPIVVAEGKN DATA SEQUENCE AATTVSATIF LSRRIGIEVV VTGGTGGVHP GRVDVSQDLT EXSSSRAVLV DATA SEQUENCE SSGIKSILDV EATFEXLETL EIPLVGFRTN EFPLFFSRKS GRRVPRIENV DATA SEQUENCE EEVLKIYESX KEXELEKTLX VLNPVPEEYE IPHDEIERLL EKIELEVEGK DATA SEQUENCE EVTPFLLKKL VEXTNGRTLK ANLALLEENV KLAGEIAVKL KR 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 -7 K HA 0.000 nan 4.320 nan 0.000 0.191 -7 K C 0.000 176.614 176.600 0.023 0.000 0.988 -7 K CA 0.000 56.295 56.287 0.014 0.000 0.838 -7 K CB 0.000 32.503 32.500 0.006 0.000 1.064 -6 I N 2.996 123.553 120.570 -0.023 0.000 2.379 -6 I HA 0.328 4.487 4.170 -0.018 0.000 0.290 -6 I C 0.601 176.664 176.117 -0.090 0.000 1.063 -6 I CA -0.425 60.816 61.300 -0.098 0.000 1.351 -6 I CB -0.002 37.942 38.000 -0.092 0.000 1.410 -6 I HN 0.871 nan 8.210 nan 0.000 0.505 -5 H N 4.194 123.239 119.070 -0.042 0.000 2.544 -5 H HA 0.419 4.965 4.556 -0.018 0.000 0.342 -5 H C 0.022 175.347 175.328 -0.004 0.000 1.185 -5 H CA -0.998 54.989 56.048 -0.102 0.000 1.264 -5 H CB 0.425 30.096 29.762 -0.152 0.000 1.607 -5 H HN 0.592 nan 8.280 nan 0.000 0.550 -4 H N -1.018 118.156 119.070 0.174 0.000 2.836 -4 H HA 0.051 4.596 4.556 -0.018 0.000 0.368 -4 H C -0.763 174.691 175.328 0.211 0.000 1.164 -4 H CA -0.507 55.632 56.048 0.152 0.000 1.425 -4 H CB 0.515 30.365 29.762 0.148 0.000 1.414 -4 H HN 0.792 nan 8.280 nan 0.000 0.614 -3 H N 0.796 119.997 119.070 0.219 0.000 2.488 -3 H HA 0.210 4.755 4.556 -0.018 0.000 0.322 -3 H C -0.601 174.688 175.328 -0.065 0.000 1.078 -3 H CA -0.515 55.590 56.048 0.094 0.000 1.260 -3 H CB 0.335 30.141 29.762 0.072 0.000 1.425 -3 H HN 0.617 nan 8.280 nan 0.000 0.471 -2 H N 3.724 122.432 119.070 -0.603 0.000 2.732 -2 H HA 0.079 4.623 4.556 -0.019 0.000 0.351 -2 H C 0.198 175.200 175.328 -0.544 0.000 1.090 -2 H CA 0.250 55.959 56.048 -0.565 0.000 1.431 -2 H CB 1.177 30.741 29.762 -0.330 0.000 1.447 -2 H HN 0.884 nan 8.280 nan 0.000 0.582 -1 H N 0.432 119.473 119.070 -0.048 0.000 2.326 -1 H HA 0.053 4.599 4.556 -0.017 0.000 0.272 -1 H C 1.455 176.666 175.328 -0.196 0.000 0.949 -1 H CA -0.238 55.722 56.048 -0.146 0.000 1.175 -1 H CB 0.627 30.209 29.762 -0.300 0.000 1.462 -1 H HN 0.632 nan 8.280 nan 0.000 0.514 0 H N 0.532 119.624 119.070 0.038 0.000 2.415 0 H HA 0.144 4.689 4.556 -0.018 0.000 0.297 0 H C 0.204 175.506 175.328 -0.044 0.000 1.048 0 H CA 0.742 56.791 56.048 0.002 0.000 1.365 0 H CB 0.679 30.430 29.762 -0.017 0.000 1.421 0 H HN 0.057 nan 8.280 nan 0.000 0.533 1 V N 3.585 123.502 119.914 0.005 0.000 2.304 1 V HA 0.136 4.245 4.120 -0.018 0.000 0.262 1 V C 0.285 176.375 176.094 -0.007 0.000 1.061 1 V CA -0.185 62.086 62.300 -0.048 0.000 0.872 1 V CB 0.566 32.282 31.823 -0.179 0.000 1.077 1 V HN 0.145 nan 8.190 nan 0.000 0.480 2 I N 6.155 126.741 120.570 0.027 0.000 2.352 2 I HA 0.346 4.506 4.170 -0.018 0.000 0.290 2 I C -0.170 175.977 176.117 0.050 0.000 1.036 2 I CA 0.100 61.425 61.300 0.042 0.000 1.336 2 I CB 0.865 38.885 38.000 0.033 0.000 1.407 2 I HN 0.424 nan 8.210 nan 0.000 0.497 3 I N 6.522 127.131 120.570 0.066 0.000 2.355 3 I HA 0.226 4.386 4.170 -0.018 0.000 0.288 3 I C 0.120 176.264 176.117 0.044 0.000 0.999 3 I CA -0.381 60.955 61.300 0.060 0.000 1.163 3 I CB 1.441 39.486 38.000 0.076 0.000 1.316 3 I HN 0.583 nan 8.210 nan 0.000 0.454 4 E N 5.634 125.856 120.200 0.038 0.000 2.055 4 E HA 0.266 4.605 4.350 -0.018 0.000 0.274 4 E C -0.825 175.794 176.600 0.031 0.000 0.949 4 E CA -0.318 56.101 56.400 0.031 0.000 0.775 4 E CB 1.095 30.811 29.700 0.027 0.000 1.097 4 E HN 0.526 nan 8.360 nan 0.000 0.404 5 S N 3.770 119.487 115.700 0.028 0.000 2.457 5 S HA 0.323 4.782 4.470 -0.018 0.000 0.289 5 S C 0.401 175.016 174.600 0.024 0.000 1.163 5 S CA -0.669 57.548 58.200 0.027 0.000 1.078 5 S CB 0.706 63.919 63.200 0.023 0.000 0.987 5 S HN 0.569 nan 8.310 nan 0.000 0.482 6 R N 3.458 123.974 120.500 0.027 0.000 2.388 6 R HA 0.405 4.735 4.340 -0.018 0.000 0.247 6 R C -0.249 176.064 176.300 0.022 0.000 0.931 6 R CA 0.008 56.122 56.100 0.024 0.000 1.082 6 R CB -0.291 30.025 30.300 0.026 0.000 1.135 6 R HN 0.623 nan 8.270 nan 0.000 0.525 7 I N 1.525 122.109 120.570 0.024 0.000 2.496 7 I HA 0.012 4.171 4.170 -0.018 0.000 0.285 7 I C 0.737 176.865 176.117 0.018 0.000 1.080 7 I CA -0.337 60.977 61.300 0.023 0.000 1.404 7 I CB 0.858 38.874 38.000 0.027 0.000 1.403 7 I HN 0.097 nan 8.210 nan 0.000 0.539 8 E N 3.682 123.891 120.200 0.016 0.000 2.250 8 E HA 0.642 4.981 4.350 -0.018 0.000 0.265 8 E C -0.047 176.562 176.600 0.014 0.000 1.033 8 E CA -1.033 55.375 56.400 0.013 0.000 0.888 8 E CB 1.015 30.720 29.700 0.008 0.000 1.151 8 E HN 0.658 nan 8.360 nan 0.000 0.412 9 K N -0.625 119.782 120.400 0.012 0.000 2.295 9 K HA 0.532 4.841 4.320 -0.018 0.000 0.270 9 K C 1.287 177.895 176.600 0.014 0.000 1.011 9 K CA -0.186 56.108 56.287 0.013 0.000 0.953 9 K CB -0.364 32.143 32.500 0.011 0.000 0.956 9 K HN 2.233 nan 8.250 nan 0.000 0.477 10 G N -0.505 108.305 108.800 0.015 0.000 2.225 10 G HA2 -0.081 3.868 3.960 -0.018 0.000 0.264 10 G HA3 -0.081 3.868 3.960 -0.018 0.000 0.264 10 G C -0.025 174.888 174.900 0.020 0.000 1.060 10 G CA 0.662 45.771 45.100 0.016 0.000 0.833 10 G HN 1.291 nan 8.290 nan 0.000 0.498 11 K N -0.417 119.999 120.400 0.026 0.000 2.550 11 K HA 0.674 4.983 4.320 -0.018 0.000 0.252 11 K C -2.737 173.894 176.600 0.052 0.000 0.943 11 K CA -1.017 55.292 56.287 0.037 0.000 0.806 11 K CB 2.088 34.606 32.500 0.031 0.000 1.289 11 K HN 0.075 nan 8.250 nan 0.000 0.435 12 P HA 0.112 nan 4.420 nan 0.000 0.267 12 P C -0.904 176.461 177.300 0.109 0.000 1.201 12 P CA -0.294 62.851 63.100 0.076 0.000 0.775 12 P CB 0.647 32.403 31.700 0.094 0.000 0.854 13 V N 2.875 122.833 119.914 0.073 0.000 2.808 13 V HA 0.460 4.569 4.120 -0.018 0.000 0.308 13 V C -1.244 174.875 176.094 0.042 0.000 1.099 13 V CA -0.754 61.602 62.300 0.093 0.000 0.920 13 V CB 2.528 34.389 31.823 0.063 0.000 1.014 13 V HN 0.164 nan 8.190 nan 0.000 0.425 14 V N 6.172 126.138 119.914 0.087 0.000 2.448 14 V HA 0.789 4.898 4.120 -0.018 0.000 0.295 14 V C 0.858 176.987 176.094 0.059 0.000 1.025 14 V CA 0.262 62.570 62.300 0.012 0.000 0.859 14 V CB 1.423 33.211 31.823 -0.059 0.000 0.988 14 V HN 1.089 nan 8.190 nan 0.000 0.431 18 T N -2.065 112.630 114.554 0.234 0.000 3.023 18 T HA -0.013 4.326 4.350 -0.018 0.000 0.249 18 T C 1.670 176.514 174.700 0.239 0.000 1.050 18 T CA 1.127 63.413 62.100 0.310 0.000 1.088 18 T CB -0.060 68.921 68.868 0.187 0.000 0.946 18 T HN 0.499 nan 8.240 nan 0.000 0.480 19 T N 1.666 116.325 114.554 0.174 0.000 2.833 19 T HA -0.089 4.250 4.350 -0.018 0.000 0.269 19 T C 1.959 176.726 174.700 0.111 0.000 1.054 19 T CA 1.256 63.480 62.100 0.206 0.000 1.135 19 T CB -0.743 68.273 68.868 0.247 0.000 0.869 19 T HN 0.212 nan 8.240 nan 0.000 0.466 20 V N 0.350 120.263 119.914 -0.001 0.000 2.324 20 V HA -0.135 3.975 4.120 -0.018 0.000 0.250 20 V C 2.053 178.046 176.094 -0.169 0.000 1.060 20 V CA 2.143 64.358 62.300 -0.142 0.000 1.042 20 V CB -0.686 30.938 31.823 -0.332 0.000 0.650 20 V HN 0.637 nan 8.190 nan 0.000 0.450 21 F N -0.630 119.343 119.950 0.039 0.000 2.259 21 F HA 0.002 4.518 4.527 -0.019 0.000 0.298 21 F C 2.188 177.955 175.800 -0.055 0.000 1.088 21 F CA 1.681 59.688 58.000 0.011 0.000 1.358 21 F CB -0.558 38.453 39.000 0.017 0.000 1.040 21 F HN 0.045 nan 8.300 nan 0.000 0.505 22 V N -1.505 118.437 119.914 0.047 0.000 2.575 22 V HA -0.131 3.978 4.120 -0.018 0.000 0.242 22 V C 1.373 177.248 176.094 -0.365 0.000 1.045 22 V CA 1.588 63.755 62.300 -0.221 0.000 1.065 22 V CB -0.486 31.089 31.823 -0.414 0.000 0.717 22 V HN 0.324 nan 8.190 nan 0.000 0.467 23 H N -0.696 118.416 119.070 0.069 0.000 2.885 23 H HA 0.327 4.871 4.556 -0.019 0.000 0.260 23 H C 2.054 177.413 175.328 0.051 0.000 0.985 23 H CA 0.683 56.764 56.048 0.055 0.000 1.210 23 H CB 0.461 30.253 29.762 0.050 0.000 1.466 23 H HN 0.407 nan 8.280 nan 0.000 0.493 24 G N -0.022 108.849 108.800 0.119 0.000 2.986 24 G HA2 0.298 4.247 3.960 -0.018 0.000 0.213 24 G HA3 0.298 4.247 3.960 -0.018 0.000 0.213 24 G C 0.066 175.007 174.900 0.068 0.000 1.156 24 G CA 0.066 45.221 45.100 0.091 0.000 0.763 24 G HN 0.074 nan 8.290 nan 0.000 0.547 25 L N -0.246 121.008 121.223 0.052 0.000 2.469 25 L HA 0.410 4.739 4.340 -0.018 0.000 0.256 25 L C -2.602 174.298 176.870 0.050 0.000 1.006 25 L CA -2.144 52.724 54.840 0.047 0.000 0.832 25 L CB 2.709 44.789 42.059 0.035 0.000 1.421 25 L HN -0.200 nan 8.230 nan 0.000 0.410 26 P HA 0.194 nan 4.420 nan 0.000 0.272 26 P C 0.173 177.500 177.300 0.045 0.000 1.223 26 P CA -0.593 62.530 63.100 0.038 0.000 0.784 26 P CB 0.714 32.432 31.700 0.030 0.000 0.923 27 R N 2.511 123.032 120.500 0.034 0.000 2.112 27 R HA -0.232 4.098 4.340 -0.018 0.000 0.242 27 R C 2.183 178.507 176.300 0.040 0.000 1.137 27 R CA 2.797 58.916 56.100 0.030 0.000 0.944 27 R CB -1.212 29.096 30.300 0.014 0.000 0.857 27 R HN 0.549 nan 8.270 nan 0.000 0.435 28 K N 0.937 121.357 120.400 0.034 0.000 2.002 28 K HA -0.165 4.145 4.320 -0.018 0.000 0.209 28 K C 2.174 178.806 176.600 0.053 0.000 1.048 28 K CA 2.025 58.334 56.287 0.036 0.000 0.930 28 K CB -0.706 nan 32.500 nan 0.000 0.714 28 K HN 0.377 nan 8.250 nan 0.000 0.438 29 E N 0.037 120.270 120.200 0.054 0.000 2.110 29 E HA 0.018 4.357 4.350 -0.018 0.000 0.193 29 E C 2.303 178.969 176.600 0.111 0.000 0.988 29 E CA 1.317 57.755 56.400 0.064 0.000 0.804 29 E CB -0.296 29.430 29.700 0.044 0.000 0.745 29 E HN 0.606 nan 8.360 nan 0.000 0.458 30 A N 0.738 123.640 122.820 0.137 0.000 1.873 30 A HA -0.149 4.160 4.320 -0.018 0.000 0.215 30 A C 2.066 179.828 177.584 0.297 0.000 1.186 30 A CA 1.076 53.273 52.037 0.267 0.000 0.616 30 A CB -0.393 18.759 19.000 0.253 0.000 0.823 30 A HN 0.136 nan 8.150 nan 0.000 0.442 31 I N -0.033 120.627 120.570 0.150 0.000 2.252 31 I HA -0.194 3.965 4.170 -0.018 0.000 0.245 31 I C 2.385 178.593 176.117 0.152 0.000 1.102 31 I CA 1.696 63.058 61.300 0.102 0.000 1.385 31 I CB -1.413 36.602 38.000 0.026 0.000 1.064 31 I HN 0.579 nan 8.210 nan 0.000 0.414 32 E N 1.017 121.289 120.200 0.121 0.000 2.049 32 E HA -0.292 4.047 4.350 -0.018 0.000 0.198 32 E C 2.303 178.984 176.600 0.134 0.000 1.007 32 E CA 1.701 58.164 56.400 0.105 0.000 0.809 32 E CB -0.139 29.605 29.700 0.073 0.000 0.749 32 E HN 0.253 nan 8.360 nan 0.000 0.450 33 L N 0.309 121.640 121.223 0.181 0.000 2.012 33 L HA -0.148 4.181 4.340 -0.018 0.000 0.210 33 L C 2.205 179.238 176.870 0.271 0.000 1.073 33 L CA 1.884 56.851 54.840 0.211 0.000 0.748 33 L CB -0.840 41.364 42.059 0.241 0.000 0.891 33 L HN 0.294 nan 8.230 nan 0.000 0.431 34 F N 0.527 120.605 119.950 0.212 0.000 2.063 34 F HA -0.326 4.190 4.527 -0.018 0.000 0.298 34 F C 2.591 178.381 175.800 -0.018 0.000 1.109 34 F CA 2.131 60.129 58.000 -0.004 0.000 1.212 34 F CB -0.271 38.567 39.000 -0.271 0.000 0.973 34 F HN 0.049 nan 8.300 nan 0.000 0.480 35 R N -0.537 120.037 120.500 0.123 0.000 2.081 35 R HA -0.189 4.140 4.340 -0.018 0.000 0.235 35 R C 2.320 178.582 176.300 -0.064 0.000 1.131 35 R CA 1.529 57.638 56.100 0.015 0.000 0.960 35 R CB -0.456 29.892 30.300 0.080 0.000 0.856 35 R HN 0.166 nan 8.270 nan 0.000 0.436 36 R N 1.054 121.544 120.500 -0.016 0.000 2.081 36 R HA -0.063 4.266 4.340 -0.018 0.000 0.235 36 R C 2.045 178.309 176.300 -0.060 0.000 1.131 36 R CA 1.801 57.887 56.100 -0.023 0.000 0.960 36 R CB -0.579 29.728 30.300 0.012 0.000 0.856 36 R HN 0.236 nan 8.270 nan 0.000 0.436 37 A N 0.776 123.551 122.820 -0.074 0.000 1.933 37 A HA -0.117 4.192 4.320 -0.018 0.000 0.218 37 A C 1.835 179.302 177.584 -0.196 0.000 1.175 37 A CA 1.420 53.408 52.037 -0.082 0.000 0.628 37 A CB -0.383 18.599 19.000 -0.031 0.000 0.814 37 A HN 0.181 nan 8.150 nan 0.000 0.444 38 K N -0.135 120.069 120.400 -0.326 0.000 2.057 38 K HA -0.113 4.197 4.320 -0.018 0.000 0.207 38 K C 2.071 178.521 176.600 -0.250 0.000 1.049 38 K CA 1.297 57.376 56.287 -0.347 0.000 0.931 38 K CB -0.654 31.607 32.500 -0.399 0.000 0.714 38 K HN 0.548 nan 8.250 nan 0.000 0.440 39 E N 1.142 121.237 120.200 -0.174 0.000 2.058 39 E HA -0.137 4.202 4.350 -0.018 0.000 0.194 39 E C 2.154 178.670 176.600 -0.140 0.000 0.997 39 E CA 1.133 57.456 56.400 -0.128 0.000 0.801 39 E CB -0.404 29.250 29.700 -0.075 0.000 0.746 39 E HN 0.411 nan 8.360 nan 0.000 0.450 40 I N 1.367 121.865 120.570 -0.119 0.000 2.208 40 I HA -0.272 3.887 4.170 -0.018 0.000 0.245 40 I C 2.888 178.851 176.117 -0.257 0.000 1.097 40 I CA 1.791 63.041 61.300 -0.085 0.000 1.363 40 I CB -0.486 37.527 38.000 0.022 0.000 1.051 40 I HN 0.386 nan 8.210 nan 0.000 0.413 41 S N 1.195 116.576 115.700 -0.532 0.000 2.368 41 S HA -0.201 4.259 4.470 -0.018 0.000 0.225 41 S C 2.139 176.323 174.600 -0.694 0.000 1.030 41 S CA 0.953 58.419 58.200 -1.224 0.000 0.999 41 S CB -0.466 62.082 63.200 -1.087 0.000 0.844 41 S HN 0.383 nan 8.310 nan 0.000 0.459 42 R N 1.220 121.493 120.500 -0.379 0.000 2.075 42 R HA 0.038 4.367 4.340 -0.018 0.000 0.232 42 R C 2.620 178.824 176.300 -0.159 0.000 1.126 42 R CA 1.688 57.651 56.100 -0.227 0.000 0.963 42 R CB -0.330 29.876 30.300 -0.156 0.000 0.858 42 R HN 0.619 nan 8.270 nan 0.000 0.435 43 E N 0.460 120.577 120.200 -0.138 0.000 2.106 43 E HA -0.135 4.204 4.350 -0.018 0.000 0.192 43 E C 1.700 178.277 176.600 -0.038 0.000 0.984 43 E CA 0.979 57.337 56.400 -0.071 0.000 0.806 43 E CB 0.136 29.807 29.700 -0.049 0.000 0.750 43 E HN 0.219 nan 8.360 nan 0.000 0.458 44 K N -0.906 119.472 120.400 -0.036 0.000 2.361 44 K HA 0.057 4.366 4.320 -0.018 0.000 0.196 44 K C 0.682 177.349 176.600 0.112 0.000 1.039 44 K CA 0.559 56.897 56.287 0.085 0.000 1.001 44 K CB 0.864 33.530 32.500 0.277 0.000 0.795 44 K HN 0.231 nan 8.250 nan 0.000 0.495 45 G N 1.938 110.736 108.800 -0.003 0.000 2.164 45 G HA2 -0.210 3.740 3.960 -0.018 0.000 0.212 45 G HA3 -0.210 3.740 3.960 -0.018 0.000 0.212 45 G C -0.235 174.728 174.900 0.106 0.000 1.031 45 G CA 0.051 45.164 45.100 0.021 0.000 0.730 45 G HN 0.293 nan 8.290 nan 0.000 0.501 46 F N -1.469 118.464 119.950 -0.029 0.000 2.631 46 F HA 0.870 5.388 4.527 -0.015 0.000 0.328 46 F C -0.098 175.682 175.800 -0.034 0.000 1.067 46 F CA -1.830 56.153 58.000 -0.029 0.000 0.969 46 F CB 1.038 40.018 39.000 -0.034 0.000 1.332 46 F HN 0.073 nan 8.300 nan 0.000 0.490 47 Q N 1.903 121.783 119.800 0.133 0.000 2.278 47 Q HA 0.483 4.812 4.340 -0.018 0.000 0.257 47 Q C -1.408 174.688 176.000 0.159 0.000 0.928 47 Q CA -0.955 54.869 55.803 0.035 0.000 0.932 47 Q CB 2.350 31.118 28.738 0.049 0.000 1.221 47 Q HN 0.670 nan 8.270 nan 0.000 0.434 48 L N 2.484 123.727 121.223 0.034 0.000 2.255 48 L HA 0.467 4.796 4.340 -0.018 0.000 0.289 48 L C -0.833 176.070 176.870 0.055 0.000 1.046 48 L CA -0.031 54.869 54.840 0.100 0.000 0.816 48 L CB 0.849 42.912 42.059 0.007 0.000 1.197 48 L HN 0.704 nan 8.230 nan 0.000 0.427 49 A N 5.901 128.775 122.820 0.091 0.000 2.540 49 A HA 0.561 4.870 4.320 -0.018 0.000 0.340 49 A C -0.505 177.146 177.584 0.111 0.000 1.424 49 A CA -0.549 51.538 52.037 0.084 0.000 0.940 49 A CB 0.063 19.106 19.000 0.072 0.000 1.149 49 A HN 0.470 nan 8.150 nan 0.000 0.505 50 V N 4.127 124.123 119.914 0.137 0.000 2.521 50 V HA 0.132 4.241 4.120 -0.018 0.000 0.286 50 V C 0.239 176.411 176.094 0.130 0.000 1.034 50 V CA 0.482 62.888 62.300 0.177 0.000 1.045 50 V CB 0.507 32.462 31.823 0.220 0.000 0.974 50 V HN 0.683 nan 8.190 nan 0.000 0.480 51 I N 4.513 125.162 120.570 0.132 0.000 2.354 51 I HA 0.756 4.915 4.170 -0.018 0.000 0.292 51 I C 0.702 176.879 176.117 0.100 0.000 0.989 51 I CA 0.215 61.576 61.300 0.102 0.000 1.188 51 I CB 1.659 39.719 38.000 0.100 0.000 1.342 51 I HN 0.772 nan 8.210 nan 0.000 0.457 52 G N 6.130 114.974 108.800 0.075 0.000 2.721 52 G HA2 0.714 4.663 3.960 -0.018 0.000 0.296 52 G HA3 0.714 4.663 3.960 -0.018 0.000 0.296 52 G C -1.399 173.532 174.900 0.052 0.000 1.383 52 G CA -0.573 44.567 45.100 0.067 0.000 0.788 52 G HN 0.398 nan 8.290 nan 0.000 0.500 53 I N 0.776 121.375 120.570 0.047 0.000 2.382 53 I HA 0.367 4.526 4.170 -0.018 0.000 0.286 53 I C -0.745 175.388 176.117 0.027 0.000 1.002 53 I CA -0.466 60.857 61.300 0.038 0.000 1.135 53 I CB 1.804 39.829 38.000 0.041 0.000 1.288 53 I HN 0.062 nan 8.210 nan 0.000 0.448 54 L N 7.683 128.918 121.223 0.019 0.000 2.295 54 L HA 0.382 4.711 4.340 -0.018 0.000 0.281 54 L C 0.065 176.943 176.870 0.012 0.000 1.018 54 L CA -0.904 53.943 54.840 0.010 0.000 0.841 54 L CB 0.702 42.762 42.059 0.001 0.000 1.218 54 L HN 0.534 nan 8.230 nan 0.000 0.424 55 K N 3.121 123.528 120.400 0.013 0.000 3.177 55 K HA -0.255 4.054 4.320 -0.018 0.000 0.266 55 K C 0.950 177.561 176.600 0.018 0.000 0.937 55 K CA 0.870 57.166 56.287 0.014 0.000 0.702 55 K CB -1.623 30.882 32.500 0.010 0.000 1.365 55 K HN 1.162 nan 8.250 nan 0.000 0.466 56 G N -1.714 107.098 108.800 0.021 0.000 2.217 56 G HA2 -0.349 3.600 3.960 -0.018 0.000 0.246 56 G HA3 -0.349 3.600 3.960 -0.018 0.000 0.246 56 G C -0.081 174.836 174.900 0.027 0.000 0.990 56 G CA 0.499 45.614 45.100 0.024 0.000 0.627 56 G HN 0.481 nan 8.290 nan 0.000 0.522 57 K N 0.660 121.075 120.400 0.026 0.000 2.183 57 K HA 0.726 5.036 4.320 -0.018 0.000 0.274 57 K C 0.502 177.122 176.600 0.033 0.000 1.009 57 K CA -0.654 55.650 56.287 0.028 0.000 0.888 57 K CB 0.606 33.120 32.500 0.024 0.000 1.078 57 K HN 0.440 nan 8.250 nan 0.000 0.459 58 I N 4.104 124.698 120.570 0.040 0.000 2.396 58 I HA 0.222 4.382 4.170 -0.018 0.000 0.289 58 I C -0.268 175.875 176.117 0.044 0.000 1.056 58 I CA -0.545 60.784 61.300 0.048 0.000 1.365 58 I CB 1.364 39.400 38.000 0.060 0.000 1.407 58 I HN 0.292 nan 8.210 nan 0.000 0.509 59 V N 6.342 126.282 119.914 0.043 0.000 2.409 59 V HA 0.543 4.652 4.120 -0.018 0.000 0.291 59 V C 0.237 176.360 176.094 0.048 0.000 1.020 59 V CA -0.648 61.675 62.300 0.038 0.000 0.848 59 V CB 1.537 33.376 31.823 0.026 0.000 0.990 59 V HN 0.817 nan 8.190 nan 0.000 0.430 60 A N 4.118 126.966 122.820 0.048 0.000 2.273 60 A HA 0.890 5.199 4.320 -0.018 0.000 0.320 60 A C 0.590 178.206 177.584 0.052 0.000 1.358 60 A CA 0.329 52.399 52.037 0.054 0.000 0.910 60 A CB 0.122 19.152 19.000 0.050 0.000 1.159 60 A HN 1.969 nan 8.150 nan 0.000 0.526 64 E N 0.668 120.648 120.200 -0.365 0.000 2.085 64 E HA -0.235 4.104 4.350 -0.018 0.000 0.194 64 E C 1.248 177.631 176.600 -0.362 0.000 0.994 64 E CA 2.069 58.110 56.400 -0.598 0.000 0.801 64 E CB -0.231 29.352 29.700 -0.196 0.000 0.743 64 E HN 0.671 nan 8.360 nan 0.000 0.453 65 E N 0.644 120.726 120.200 -0.196 0.000 2.110 65 E HA -0.174 4.165 4.350 -0.018 0.000 0.193 65 E C 1.915 178.430 176.600 -0.141 0.000 0.988 65 E CA 1.406 57.725 56.400 -0.134 0.000 0.804 65 E CB -0.043 29.610 29.700 -0.078 0.000 0.745 65 E HN 0.379 nan 8.360 nan 0.000 0.458 66 E N 0.023 120.130 120.200 -0.154 0.000 2.051 66 E HA -0.178 4.162 4.350 -0.018 0.000 0.192 66 E C 1.949 178.446 176.600 -0.172 0.000 0.991 66 E CA 0.687 57.006 56.400 -0.135 0.000 0.799 66 E CB -0.120 29.513 29.700 -0.112 0.000 0.748 66 E HN 0.088 nan 8.360 nan 0.000 0.449 67 L N 1.657 122.709 121.223 -0.284 0.000 2.012 67 L HA -0.212 4.118 4.340 -0.018 0.000 0.210 67 L C 2.077 178.821 176.870 -0.210 0.000 1.073 67 L CA 1.803 56.459 54.840 -0.306 0.000 0.748 67 L CB -0.285 41.431 42.059 -0.572 0.000 0.891 67 L HN 0.052 nan 8.230 nan 0.000 0.431 68 E N 0.221 120.298 120.200 -0.205 0.000 2.051 68 E HA -0.115 4.224 4.350 -0.018 0.000 0.192 68 E C 1.274 177.819 176.600 -0.091 0.000 0.991 68 E CA 0.848 57.169 56.400 -0.131 0.000 0.799 68 E CB -0.500 29.129 29.700 -0.118 0.000 0.748 68 E HN 0.580 nan 8.360 nan 0.000 0.449 73 E N 0.547 120.740 120.200 -0.012 0.000 2.230 73 E HA 0.201 4.540 4.350 -0.018 0.000 0.192 73 E C 0.280 176.886 176.600 0.009 0.000 0.987 73 E CA 0.775 57.173 56.400 -0.003 0.000 0.841 73 E CB 0.626 30.323 29.700 -0.005 0.000 0.783 73 E HN 0.501 nan 8.360 nan 0.000 0.481 74 G N 0.439 109.244 108.800 0.009 0.000 2.675 74 G HA2 0.158 4.107 3.960 -0.018 0.000 0.686 74 G HA3 0.158 4.107 3.960 -0.018 0.000 0.686 74 G C -0.975 173.952 174.900 0.046 0.000 1.215 74 G CA -0.627 44.493 45.100 0.035 0.000 0.777 74 G HN 0.424 nan 8.290 nan 0.000 0.638 75 A N 1.467 124.345 122.820 0.098 0.000 2.488 75 A HA 0.700 5.009 4.320 -0.018 0.000 0.295 75 A C -0.526 177.193 177.584 0.226 0.000 1.045 75 A CA -0.448 51.663 52.037 0.122 0.000 0.703 75 A CB 1.452 20.503 19.000 0.085 0.000 1.271 75 A HN 0.814 nan 8.150 nan 0.000 0.400 76 D N 1.685 122.161 120.400 0.128 0.000 2.443 76 D HA 0.115 4.744 4.640 -0.018 0.000 0.239 76 D C 0.228 176.576 176.300 0.080 0.000 1.136 76 D CA 0.620 54.660 54.000 0.067 0.000 0.879 76 D CB 0.914 41.729 40.800 0.025 0.000 1.195 76 D HN 0.514 nan 8.370 nan 0.000 0.443 77 K N 1.517 121.855 120.400 -0.103 0.000 2.349 77 K HA 0.282 4.591 4.320 -0.018 0.000 0.288 77 K C -0.768 175.811 176.600 -0.036 0.000 1.058 77 K CA -0.522 55.702 56.287 -0.104 0.000 0.953 77 K CB 0.427 32.728 32.500 -0.332 0.000 0.997 77 K HN 0.272 nan 8.250 nan 0.000 0.477 78 V N 1.513 121.433 119.914 0.010 0.000 2.531 78 V HA 0.704 4.813 4.120 -0.018 0.000 0.301 78 V C 0.222 176.310 176.094 -0.011 0.000 1.034 78 V CA -0.701 61.594 62.300 -0.008 0.000 0.865 78 V CB 1.337 33.158 31.823 -0.002 0.000 0.995 78 V HN 0.826 nan 8.190 nan 0.000 0.424 79 G N 2.776 111.555 108.800 -0.034 0.000 2.525 79 G HA2 0.419 4.368 3.960 -0.018 0.000 0.287 79 G HA3 0.419 4.368 3.960 -0.018 0.000 0.287 79 G C 0.680 175.523 174.900 -0.096 0.000 1.350 79 G CA 0.280 45.353 45.100 -0.046 0.000 1.039 79 G HN 0.835 nan 8.290 nan 0.000 0.513 80 T N -0.034 114.432 114.554 -0.147 0.000 2.665 80 T HA -0.207 4.132 4.350 -0.018 0.000 0.268 80 T C 2.479 176.981 174.700 -0.330 0.000 1.035 80 T CA 1.912 63.814 62.100 -0.330 0.000 1.151 80 T CB -0.231 68.392 68.868 -0.408 0.000 0.862 80 T HN 0.642 nan 8.240 nan 0.000 0.438 81 R N 1.397 121.767 120.500 -0.216 0.000 2.152 81 R HA -0.045 4.284 4.340 -0.018 0.000 0.232 81 R C 1.766 177.990 176.300 -0.128 0.000 1.117 81 R CA 1.575 57.575 56.100 -0.167 0.000 0.981 81 R CB -0.287 29.947 30.300 -0.110 0.000 0.870 81 R HN 0.293 nan 8.270 nan 0.000 0.451 82 E N 0.970 121.106 120.200 -0.107 0.000 2.371 82 E HA 0.059 4.398 4.350 -0.018 0.000 0.194 82 E C 1.761 178.321 176.600 -0.067 0.000 1.012 82 E CA 0.597 56.953 56.400 -0.073 0.000 0.860 82 E CB -0.056 29.612 29.700 -0.053 0.000 0.811 82 E HN 0.369 nan 8.360 nan 0.000 0.502 83 I N 1.845 122.361 120.570 -0.090 0.000 2.113 83 I HA -0.258 3.901 4.170 -0.018 0.000 0.242 83 I C -0.623 175.470 176.117 -0.040 0.000 1.064 83 I CA 1.349 62.616 61.300 -0.056 0.000 1.320 83 I CB -1.425 36.534 38.000 -0.069 0.000 1.028 83 I HN 0.165 nan 8.210 nan 0.000 0.406 84 P HA -0.130 nan 4.420 nan 0.000 0.218 84 P C 1.863 179.141 177.300 -0.037 0.000 1.149 84 P CA 1.644 64.717 63.100 -0.045 0.000 0.817 84 P CB -0.095 31.570 31.700 -0.058 0.000 0.785 85 I N 0.124 120.670 120.570 -0.039 0.000 2.202 85 I HA -0.175 3.984 4.170 -0.018 0.000 0.242 85 I C 2.558 178.665 176.117 -0.017 0.000 1.091 85 I CA 1.476 62.758 61.300 -0.030 0.000 1.368 85 I CB -0.907 37.073 38.000 -0.032 0.000 1.058 85 I HN -0.138 nan 8.210 nan 0.000 0.410 86 V N -2.019 117.887 119.914 -0.012 0.000 2.548 86 V HA -0.093 4.016 4.120 -0.018 0.000 0.249 86 V C 2.316 178.414 176.094 0.007 0.000 1.055 86 V CA 0.981 63.282 62.300 0.001 0.000 1.065 86 V CB -0.834 30.993 31.823 0.007 0.000 0.681 86 V HN 0.196 nan 8.190 nan 0.000 0.462 87 V N 1.336 121.254 119.914 0.006 0.000 2.261 87 V HA -0.211 3.898 4.120 -0.018 0.000 0.246 87 V C 3.141 179.246 176.094 0.019 0.000 1.047 87 V CA 2.479 64.788 62.300 0.015 0.000 1.015 87 V CB -1.281 30.550 31.823 0.013 0.000 0.642 87 V HN 0.639 nan 8.190 nan 0.000 0.446 88 A N -0.388 122.436 122.820 0.008 0.000 1.940 88 A HA -0.196 4.113 4.320 -0.018 0.000 0.219 88 A C 2.205 179.800 177.584 0.018 0.000 1.176 88 A CA 2.001 54.046 52.037 0.013 0.000 0.631 88 A CB -0.433 18.560 19.000 -0.011 0.000 0.814 88 A HN 0.530 nan 8.150 nan 0.000 0.446 89 E N -1.786 118.420 120.200 0.010 0.000 2.478 89 E HA 0.319 4.658 4.350 -0.018 0.000 0.194 89 E C 1.175 177.783 176.600 0.014 0.000 1.045 89 E CA 0.459 56.865 56.400 0.010 0.000 0.868 89 E CB -0.414 29.288 29.700 0.005 0.000 0.885 89 E HN 1.588 nan 8.360 nan 0.000 0.505 90 G N 1.892 110.703 108.800 0.018 0.000 2.246 90 G HA2 -0.308 3.641 3.960 -0.018 0.000 0.273 90 G HA3 -0.308 3.641 3.960 -0.018 0.000 0.273 90 G C 0.038 174.948 174.900 0.016 0.000 1.055 90 G CA 0.591 45.702 45.100 0.018 0.000 0.851 90 G HN 0.307 nan 8.290 nan 0.000 0.500 91 K N -0.220 120.190 120.400 0.016 0.000 2.118 91 K HA 0.330 4.639 4.320 -0.018 0.000 0.254 91 K C 0.226 176.839 176.600 0.022 0.000 0.961 91 K CA -1.056 55.242 56.287 0.017 0.000 0.876 91 K CB 0.732 33.242 32.500 0.017 0.000 1.077 91 K HN 0.126 nan 8.250 nan 0.000 0.440 92 N N 0.735 119.449 118.700 0.023 0.000 2.492 92 N HA 0.216 4.945 4.740 -0.018 0.000 0.260 92 N C -0.807 174.729 175.510 0.044 0.000 1.215 92 N CA 0.208 53.275 53.050 0.028 0.000 0.923 92 N CB 0.992 39.494 38.487 0.024 0.000 1.092 92 N HN 0.616 nan 8.380 nan 0.000 0.448 93 A N 0.289 123.140 122.820 0.052 0.000 2.547 93 A HA 0.752 5.061 4.320 -0.018 0.000 0.297 93 A C -1.158 176.481 177.584 0.092 0.000 1.056 93 A CA -0.772 51.310 52.037 0.076 0.000 0.688 93 A CB 1.174 20.206 19.000 0.054 0.000 1.282 93 A HN 0.631 nan 8.150 nan 0.000 0.400 94 A N 1.540 124.449 122.820 0.149 0.000 2.276 94 A HA 0.732 5.042 4.320 -0.018 0.000 0.316 94 A C 0.482 178.153 177.584 0.146 0.000 1.229 94 A CA 0.162 52.294 52.037 0.159 0.000 0.851 94 A CB 0.055 19.181 19.000 0.210 0.000 1.165 94 A HN 1.701 nan 8.150 nan 0.000 0.513 95 T N 0.705 115.331 114.554 0.121 0.000 2.897 95 T HA 0.525 4.864 4.350 -0.018 0.000 0.294 95 T C 0.673 175.428 174.700 0.091 0.000 1.004 95 T CA 0.133 62.290 62.100 0.094 0.000 1.106 95 T CB 0.725 69.649 68.868 0.094 0.000 0.949 95 T HN 0.948 nan 8.240 nan 0.000 0.520 96 T N -0.063 114.528 114.554 0.062 0.000 2.771 96 T HA 0.274 4.613 4.350 -0.018 0.000 0.290 96 T C 1.636 176.361 174.700 0.042 0.000 1.005 96 T CA -0.625 61.501 62.100 0.044 0.000 0.944 96 T CB 0.309 69.189 68.868 0.021 0.000 1.147 96 T HN 0.319 nan 8.240 nan 0.000 0.534 97 V N 1.519 121.447 119.914 0.024 0.000 2.324 97 V HA -0.214 3.896 4.120 -0.018 0.000 0.250 97 V C 3.192 179.311 176.094 0.042 0.000 1.060 97 V CA 2.578 64.894 62.300 0.026 0.000 1.042 97 V CB -1.483 30.342 31.823 0.003 0.000 0.650 97 V HN 1.101 nan 8.190 nan 0.000 0.450 98 S N 1.263 116.983 115.700 0.033 0.000 2.348 98 S HA -0.208 4.251 4.470 -0.018 0.000 0.221 98 S C 2.143 176.787 174.600 0.074 0.000 1.033 98 S CA 1.538 59.764 58.200 0.042 0.000 1.010 98 S CB -0.777 62.428 63.200 0.008 0.000 0.891 98 S HN 0.602 nan 8.310 nan 0.000 0.442 99 A N 1.588 124.437 122.820 0.048 0.000 1.933 99 A HA -0.009 4.300 4.320 -0.018 0.000 0.218 99 A C 2.424 180.097 177.584 0.149 0.000 1.175 99 A CA 2.052 54.134 52.037 0.075 0.000 0.628 99 A CB -1.618 17.403 19.000 0.035 0.000 0.814 99 A HN 0.609 nan 8.150 nan 0.000 0.444 100 T N 0.273 114.893 114.554 0.111 0.000 2.737 100 T HA -0.066 4.273 4.350 -0.018 0.000 0.265 100 T C 1.801 176.566 174.700 0.109 0.000 1.038 100 T CA 1.489 63.653 62.100 0.107 0.000 1.144 100 T CB -0.374 68.545 68.868 0.085 0.000 0.866 100 T HN 0.428 nan 8.240 nan 0.000 0.434 101 I N 0.293 120.927 120.570 0.107 0.000 2.179 101 I HA -0.116 4.044 4.170 -0.018 0.000 0.242 101 I C 2.117 178.308 176.117 0.123 0.000 1.088 101 I CA 1.259 62.615 61.300 0.093 0.000 1.357 101 I CB -0.391 37.657 38.000 0.081 0.000 1.051 101 I HN 0.140 nan 8.210 nan 0.000 0.409 102 F N 1.627 121.590 119.950 0.021 0.000 2.065 102 F HA -0.268 4.248 4.527 -0.019 0.000 0.298 102 F C 2.245 178.061 175.800 0.026 0.000 1.112 102 F CA 1.849 59.862 58.000 0.022 0.000 1.212 102 F CB -0.238 38.773 39.000 0.018 0.000 0.975 102 F HN -0.118 nan 8.300 nan 0.000 0.476 103 L N -0.873 120.475 121.223 0.207 0.000 2.056 103 L HA -0.215 4.114 4.340 -0.018 0.000 0.207 103 L C 2.565 179.441 176.870 0.010 0.000 1.078 103 L CA 1.350 56.249 54.840 0.098 0.000 0.749 103 L CB -0.986 41.168 42.059 0.158 0.000 0.901 103 L HN 0.077 nan 8.230 nan 0.000 0.433 104 S N -0.272 115.446 115.700 0.030 0.000 2.370 104 S HA -0.243 4.216 4.470 -0.018 0.000 0.226 104 S C 2.061 176.649 174.600 -0.020 0.000 1.033 104 S CA 1.486 59.695 58.200 0.014 0.000 1.011 104 S CB -0.278 62.937 63.200 0.025 0.000 0.852 104 S HN 0.266 nan 8.310 nan 0.000 0.457 105 R N 1.425 121.894 120.500 -0.051 0.000 2.152 105 R HA 0.086 4.415 4.340 -0.018 0.000 0.232 105 R C 1.859 178.092 176.300 -0.112 0.000 1.117 105 R CA 1.333 57.386 56.100 -0.078 0.000 0.981 105 R CB -0.209 30.023 30.300 -0.113 0.000 0.870 105 R HN 0.242 nan 8.270 nan 0.000 0.451 106 R N -0.303 120.109 120.500 -0.148 0.000 2.297 106 R HA 0.189 4.518 4.340 -0.018 0.000 0.197 106 R C 1.137 177.400 176.300 -0.063 0.000 0.943 106 R CA 0.975 56.999 56.100 -0.126 0.000 1.038 106 R CB 0.172 30.375 30.300 -0.162 0.000 0.957 106 R HN 0.431 nan 8.270 nan 0.000 0.484 107 I N -5.138 115.408 120.570 -0.040 0.000 4.050 107 I HA 0.491 4.650 4.170 -0.018 0.000 0.327 107 I C 0.541 176.649 176.117 -0.015 0.000 1.473 107 I CA -0.065 61.223 61.300 -0.021 0.000 1.124 107 I CB 1.171 39.172 38.000 0.002 0.000 1.129 107 I HN 0.088 nan 8.210 nan 0.000 0.428 108 G N 2.408 111.197 108.800 -0.019 0.000 2.137 108 G HA2 -0.225 3.725 3.960 -0.018 0.000 0.237 108 G HA3 -0.225 3.725 3.960 -0.018 0.000 0.237 108 G C -0.089 174.816 174.900 0.008 0.000 1.002 108 G CA 0.074 45.170 45.100 -0.006 0.000 0.702 108 G HN 0.475 nan 8.290 nan 0.000 0.515 109 I N 0.395 120.969 120.570 0.007 0.000 2.315 109 I HA 0.301 4.460 4.170 -0.018 0.000 0.291 109 I C 1.224 177.343 176.117 0.004 0.000 1.006 109 I CA -0.401 60.904 61.300 0.008 0.000 1.265 109 I CB 1.265 39.273 38.000 0.013 0.000 1.387 109 I HN 0.181 nan 8.210 nan 0.000 0.475 110 E N 4.044 124.239 120.200 -0.008 0.000 2.389 110 E HA 0.124 4.463 4.350 -0.018 0.000 0.199 110 E C -0.393 176.121 176.600 -0.143 0.000 0.978 110 E CA 0.324 56.707 56.400 -0.029 0.000 0.912 110 E CB 0.946 30.662 29.700 0.027 0.000 0.907 110 E HN 0.343 nan 8.360 nan 0.000 0.494 111 V N 2.154 121.991 119.914 -0.129 0.000 2.417 111 V HA 0.289 4.398 4.120 -0.018 0.000 0.291 111 V C -0.255 175.778 176.094 -0.101 0.000 1.024 111 V CA -0.700 61.502 62.300 -0.163 0.000 0.861 111 V CB 1.774 33.480 31.823 -0.194 0.000 0.985 111 V HN -0.153 nan 8.190 nan 0.000 0.436 112 V N 5.063 124.922 119.914 -0.091 0.000 2.680 112 V HA 0.619 4.728 4.120 -0.018 0.000 0.309 112 V C -0.461 175.598 176.094 -0.059 0.000 1.052 112 V CA -0.776 61.495 62.300 -0.047 0.000 0.908 112 V CB 2.307 34.118 31.823 -0.019 0.000 1.001 112 V HN 0.593 nan 8.190 nan 0.000 0.431 113 V N 3.293 123.187 119.914 -0.034 0.000 2.604 113 V HA 0.848 4.957 4.120 -0.018 0.000 0.305 113 V C -0.234 175.850 176.094 -0.017 0.000 1.043 113 V CA 0.308 62.584 62.300 -0.040 0.000 0.888 113 V CB 2.217 34.012 31.823 -0.047 0.000 0.995 113 V HN 1.095 nan 8.190 nan 0.000 0.429 114 T N 3.025 117.561 114.554 -0.029 0.000 2.696 114 T HA 0.619 4.958 4.350 -0.018 0.000 0.291 114 T C 0.766 175.456 174.700 -0.017 0.000 1.095 114 T CA 0.352 62.437 62.100 -0.025 0.000 1.026 114 T CB 1.528 70.381 68.868 -0.025 0.000 1.390 114 T HN 0.823 nan 8.240 nan 0.000 0.513 115 G N -0.244 108.565 108.800 0.014 0.000 2.564 115 G HA2 0.522 4.471 3.960 -0.018 0.000 0.212 115 G HA3 0.522 4.471 3.960 -0.018 0.000 0.212 115 G C 0.562 175.563 174.900 0.168 0.000 1.199 115 G CA 0.497 45.664 45.100 0.111 0.000 0.832 115 G HN 1.040 nan 8.290 nan 0.000 0.565 116 G N -0.426 108.395 108.800 0.035 0.000 2.682 116 G HA2 0.513 4.462 3.960 -0.018 0.000 0.300 116 G HA3 0.513 4.462 3.960 -0.018 0.000 0.300 116 G C -0.392 174.357 174.900 -0.252 0.000 1.391 116 G CA 0.243 45.224 45.100 -0.200 0.000 0.990 116 G HN 0.508 nan 8.290 nan 0.000 0.501 117 T N -0.591 113.855 114.554 -0.180 0.000 2.849 117 T HA 0.656 4.995 4.350 -0.018 0.000 0.284 117 T C 1.140 175.738 174.700 -0.170 0.000 1.004 117 T CA 0.212 62.233 62.100 -0.131 0.000 1.021 117 T CB 1.397 70.228 68.868 -0.061 0.000 1.013 117 T HN 0.939 nan 8.240 nan 0.000 0.527 118 G N -0.861 107.869 108.800 -0.117 0.000 2.683 118 G HA2 0.566 4.516 3.960 -0.018 0.000 0.260 118 G HA3 0.566 4.516 3.960 -0.018 0.000 0.260 118 G C 0.253 175.094 174.900 -0.097 0.000 1.238 118 G CA -0.311 44.722 45.100 -0.112 0.000 0.934 118 G HN 1.260 nan 8.290 nan 0.000 0.534 119 G N -2.517 106.209 108.800 -0.123 0.000 2.529 119 G HA2 0.430 4.379 3.960 -0.018 0.000 0.238 119 G HA3 0.430 4.379 3.960 -0.018 0.000 0.238 119 G C -1.456 173.392 174.900 -0.085 0.000 1.207 119 G CA -0.131 44.918 45.100 -0.086 0.000 0.928 119 G HN 0.954 nan 8.290 nan 0.000 0.495 120 V N 2.415 122.293 119.914 -0.060 0.000 2.432 120 V HA 0.333 4.442 4.120 -0.018 0.000 0.271 120 V C 0.156 176.217 176.094 -0.055 0.000 1.046 120 V CA -0.518 61.780 62.300 -0.003 0.000 0.945 120 V CB 0.534 32.367 31.823 0.016 0.000 0.992 120 V HN 0.535 nan 8.190 nan 0.000 0.471 121 H N 4.891 123.970 119.070 0.014 0.000 2.547 121 H HA 0.249 4.794 4.556 -0.018 0.000 0.362 121 H C -2.227 173.117 175.328 0.026 0.000 1.181 121 H CA -1.771 54.289 56.048 0.021 0.000 1.376 121 H CB 1.152 30.922 29.762 0.013 0.000 1.488 121 H HN 0.397 nan 8.280 nan 0.000 0.583 122 P HA -0.064 nan 4.420 nan 0.000 0.264 122 P C 0.921 178.274 177.300 0.089 0.000 1.183 122 P CA 1.439 64.601 63.100 0.103 0.000 0.763 122 P CB 0.341 32.100 31.700 0.098 0.000 0.807 123 G N 2.995 111.831 108.800 0.061 0.000 2.258 123 G HA2 -0.347 3.602 3.960 -0.018 0.000 0.233 123 G HA3 -0.347 3.602 3.960 -0.018 0.000 0.233 123 G C 0.667 175.591 174.900 0.041 0.000 1.006 123 G CA 0.191 45.317 45.100 0.043 0.000 0.620 123 G HN 0.557 nan 8.290 nan 0.000 0.511 124 R N -1.646 118.888 120.500 0.056 0.000 3.953 124 R HA -0.286 4.044 4.340 -0.018 0.000 0.340 124 R C 1.753 178.076 176.300 0.038 0.000 1.195 124 R CA 1.664 57.793 56.100 0.048 0.000 0.929 124 R CB -2.535 27.785 30.300 0.034 0.000 1.402 124 R HN 1.431 nan 8.270 nan 0.000 0.540 125 V N -3.652 116.282 119.914 0.033 0.000 2.949 125 V HA 0.149 4.258 4.120 -0.018 0.000 0.245 125 V C 0.816 176.920 176.094 0.017 0.000 1.086 125 V CA 0.789 63.099 62.300 0.017 0.000 1.097 125 V CB 0.203 32.027 31.823 0.001 0.000 0.762 125 V HN 0.101 nan 8.190 nan 0.000 0.470 126 D N 1.633 122.048 120.400 0.025 0.000 2.336 126 D HA 0.401 5.030 4.640 -0.018 0.000 0.249 126 D C -0.735 175.650 176.300 0.141 0.000 1.213 126 D CA 0.325 54.333 54.000 0.012 0.000 0.870 126 D CB 1.243 41.965 40.800 -0.131 0.000 1.076 126 D HN 0.208 nan 8.370 nan 0.000 0.483 127 V N 3.055 123.030 119.914 0.103 0.000 2.577 127 V HA 0.220 4.329 4.120 -0.018 0.000 0.303 127 V C 0.407 176.553 176.094 0.087 0.000 1.042 127 V CA -1.084 61.283 62.300 0.111 0.000 0.872 127 V CB 1.683 33.538 31.823 0.053 0.000 0.998 127 V HN 0.561 nan 8.190 nan 0.000 0.423 128 S N 2.821 118.581 115.700 0.099 0.000 2.552 128 S HA 0.028 4.487 4.470 -0.018 0.000 0.289 128 S C 1.276 175.890 174.600 0.023 0.000 1.304 128 S CA 0.039 58.275 58.200 0.060 0.000 1.063 128 S CB 0.708 63.932 63.200 0.041 0.000 0.848 128 S HN 0.802 nan 8.310 nan 0.000 0.499 129 Q N 2.367 122.172 119.800 0.009 0.000 2.325 129 Q HA -0.187 4.142 4.340 -0.018 0.000 0.211 129 Q C 1.046 177.048 176.000 0.003 0.000 0.988 129 Q CA 1.717 57.518 55.803 -0.004 0.000 0.887 129 Q CB -0.133 28.591 28.738 -0.022 0.000 0.915 129 Q HN 0.697 nan 8.270 nan 0.000 0.440 130 D N 0.582 120.985 120.400 0.006 0.000 2.123 130 D HA -0.160 4.470 4.640 -0.018 0.000 0.196 130 D C 1.807 178.114 176.300 0.012 0.000 0.992 130 D CA 1.003 55.008 54.000 0.008 0.000 0.833 130 D CB -0.166 40.632 40.800 -0.003 0.000 0.954 130 D HN 0.265 nan 8.370 nan 0.000 0.455 131 L N 0.305 121.533 121.223 0.008 0.000 2.056 131 L HA -0.132 4.197 4.340 -0.018 0.000 0.207 131 L C 2.453 179.329 176.870 0.009 0.000 1.078 131 L CA 1.205 56.049 54.840 0.006 0.000 0.749 131 L CB -0.813 41.246 42.059 0.000 0.000 0.901 131 L HN 0.033 nan 8.230 nan 0.000 0.433 132 T N -1.172 113.388 114.554 0.010 0.000 2.708 132 T HA -0.157 4.182 4.350 -0.018 0.000 0.266 132 T C 0.955 175.673 174.700 0.029 0.000 1.037 132 T CA 0.788 62.897 62.100 0.014 0.000 1.146 132 T CB -0.137 68.736 68.868 0.008 0.000 0.865 132 T HN 0.193 nan 8.240 nan 0.000 0.435 136 S N 0.473 116.197 115.700 0.040 0.000 2.593 136 S HA 0.476 4.935 4.470 -0.018 0.000 0.235 136 S C 0.033 174.664 174.600 0.052 0.000 1.059 136 S CA -0.134 58.095 58.200 0.049 0.000 0.953 136 S CB 1.038 64.282 63.200 0.073 0.000 0.897 136 S HN 0.319 nan 8.310 nan 0.000 0.507 137 S N 1.326 117.060 115.700 0.055 0.000 2.547 137 S HA 0.490 4.950 4.470 -0.018 0.000 0.281 137 S C -0.687 173.945 174.600 0.054 0.000 1.118 137 S CA -0.732 57.498 58.200 0.050 0.000 0.947 137 S CB 2.390 65.630 63.200 0.068 0.000 1.053 137 S HN 0.307 nan 8.310 nan 0.000 0.482 138 R N 1.732 122.266 120.500 0.056 0.000 2.297 138 R HA 0.756 5.085 4.340 -0.018 0.000 0.308 138 R C -0.592 175.795 176.300 0.145 0.000 1.029 138 R CA -0.066 56.097 56.100 0.106 0.000 0.929 138 R CB 0.545 30.899 30.300 0.090 0.000 1.046 138 R HN 0.796 nan 8.270 nan 0.000 0.461 139 A N 2.959 125.878 122.820 0.165 0.000 2.586 139 A HA 0.376 4.685 4.320 -0.018 0.000 0.291 139 A C -1.664 175.882 177.584 -0.064 0.000 1.062 139 A CA -0.735 51.337 52.037 0.058 0.000 0.666 139 A CB 1.464 20.471 19.000 0.011 0.000 1.281 139 A HN 0.423 nan 8.150 nan 0.000 0.421 140 V N 1.260 121.003 119.914 -0.285 0.000 2.364 140 V HA 0.507 4.616 4.120 -0.018 0.000 0.272 140 V C -0.476 175.521 176.094 -0.160 0.000 1.036 140 V CA -0.230 61.901 62.300 -0.282 0.000 0.880 140 V CB 0.829 32.379 31.823 -0.456 0.000 0.991 140 V HN 0.780 nan 8.190 nan 0.000 0.460 141 L N 7.120 128.288 121.223 -0.093 0.000 2.287 141 L HA 0.607 4.936 4.340 -0.018 0.000 0.287 141 L C -0.310 176.517 176.870 -0.073 0.000 1.022 141 L CA 0.084 54.883 54.840 -0.068 0.000 0.814 141 L CB 1.670 43.710 42.059 -0.031 0.000 1.217 141 L HN 0.420 nan 8.230 nan 0.000 0.420 142 V N 5.051 124.909 119.914 -0.093 0.000 2.406 142 V HA 0.696 4.805 4.120 -0.018 0.000 0.272 142 V C 0.254 176.304 176.094 -0.073 0.000 1.043 142 V CA 0.189 62.429 62.300 -0.100 0.000 0.915 142 V CB 0.760 32.494 31.823 -0.149 0.000 0.988 142 V HN 0.975 nan 8.190 nan 0.000 0.466 143 S N 2.922 118.585 115.700 -0.062 0.000 2.638 143 S HA 0.459 4.918 4.470 -0.018 0.000 0.274 143 S C -0.171 174.394 174.600 -0.059 0.000 1.157 143 S CA -0.682 57.487 58.200 -0.051 0.000 0.826 143 S CB 2.052 65.223 63.200 -0.048 0.000 1.139 143 S HN 0.413 nan 8.310 nan 0.000 0.474 144 S N 1.419 117.095 115.700 -0.039 0.000 2.849 144 S HA 0.601 5.060 4.470 -0.018 0.000 0.244 144 S C 1.080 175.604 174.600 -0.128 0.000 1.297 144 S CA 0.014 58.179 58.200 -0.059 0.000 1.241 144 S CB -0.852 62.333 63.200 -0.025 0.000 0.958 144 S HN 1.614 nan 8.310 nan 0.000 0.489 145 G N 2.483 111.154 108.800 -0.214 0.000 2.509 145 G HA2 -0.265 3.684 3.960 -0.018 0.000 0.259 145 G HA3 -0.265 3.684 3.960 -0.018 0.000 0.259 145 G C -0.199 174.564 174.900 -0.228 0.000 1.169 145 G CA -0.043 44.814 45.100 -0.406 0.000 0.953 145 G HN 0.823 nan 8.290 nan 0.000 0.563 146 I N -1.719 118.715 120.570 -0.226 0.000 2.648 146 I HA 0.765 4.924 4.170 -0.018 0.000 0.304 146 I C 0.304 176.262 176.117 -0.264 0.000 1.009 146 I CA -1.266 59.946 61.300 -0.147 0.000 1.114 146 I CB 1.741 39.764 38.000 0.038 0.000 1.293 146 I HN 0.521 nan 8.210 nan 0.000 0.449 147 K N 2.856 122.986 120.400 -0.450 0.000 2.436 147 K HA 0.093 4.402 4.320 -0.018 0.000 0.275 147 K C 1.000 177.424 176.600 -0.294 0.000 0.999 147 K CA 0.020 55.874 56.287 -0.722 0.000 0.980 147 K CB 0.777 32.824 32.500 -0.754 0.000 0.919 147 K HN 0.696 nan 8.250 nan 0.000 0.484 148 S N 2.051 117.668 115.700 -0.137 0.000 2.469 148 S HA -0.126 4.333 4.470 -0.018 0.000 0.238 148 S C 1.620 176.346 174.600 0.209 0.000 0.998 148 S CA 0.921 59.218 58.200 0.162 0.000 0.957 148 S CB -0.414 63.014 63.200 0.380 0.000 0.764 148 S HN 0.676 nan 8.310 nan 0.000 0.514 149 I N -1.313 119.307 120.570 0.083 0.000 3.564 149 I HA 0.254 4.413 4.170 -0.018 0.000 0.294 149 I C 0.147 176.289 176.117 0.042 0.000 1.289 149 I CA 0.111 61.470 61.300 0.099 0.000 1.325 149 I CB -0.242 37.821 38.000 0.104 0.000 1.039 149 I HN 0.052 nan 8.210 nan 0.000 0.474 150 L N 0.778 121.992 121.223 -0.015 0.000 2.400 150 L HA 0.359 4.688 4.340 -0.018 0.000 0.264 150 L C 0.146 177.024 176.870 0.014 0.000 1.061 150 L CA -0.717 54.065 54.840 -0.096 0.000 0.799 150 L CB 0.638 42.599 42.059 -0.164 0.000 1.240 150 L HN 0.031 nan 8.230 nan 0.000 0.461 151 D N 0.551 120.956 120.400 0.007 0.000 2.359 151 D HA 0.074 4.703 4.640 -0.018 0.000 0.250 151 D C 0.726 177.057 176.300 0.051 0.000 1.264 151 D CA -0.022 54.007 54.000 0.048 0.000 0.911 151 D CB 1.384 42.212 40.800 0.047 0.000 1.056 151 D HN 0.203 nan 8.370 nan 0.000 0.499 152 V N 4.254 124.212 119.914 0.073 0.000 2.307 152 V HA -0.184 3.925 4.120 -0.018 0.000 0.245 152 V C 2.378 178.516 176.094 0.073 0.000 1.045 152 V CA 1.755 64.101 62.300 0.077 0.000 1.024 152 V CB -0.516 31.338 31.823 0.051 0.000 0.651 152 V HN 0.641 nan 8.190 nan 0.000 0.449 153 E N 0.567 120.800 120.200 0.055 0.000 2.058 153 E HA -0.257 4.082 4.350 -0.018 0.000 0.194 153 E C 2.225 178.869 176.600 0.073 0.000 0.997 153 E CA 1.598 58.033 56.400 0.058 0.000 0.801 153 E CB -0.265 29.459 29.700 0.040 0.000 0.746 153 E HN 0.537 nan 8.360 nan 0.000 0.450 154 A N 0.235 123.086 122.820 0.051 0.000 1.902 154 A HA -0.174 4.135 4.320 -0.018 0.000 0.217 154 A C 2.411 180.010 177.584 0.025 0.000 1.181 154 A CA 2.114 54.171 52.037 0.034 0.000 0.623 154 A CB -0.981 18.037 19.000 0.030 0.000 0.818 154 A HN 0.371 nan 8.150 nan 0.000 0.443 155 T N -1.021 113.556 114.554 0.038 0.000 2.737 155 T HA -0.098 4.241 4.350 -0.018 0.000 0.265 155 T C 1.628 176.330 174.700 0.003 0.000 1.038 155 T CA 1.475 63.591 62.100 0.028 0.000 1.144 155 T CB -0.394 68.505 68.868 0.053 0.000 0.866 155 T HN 0.434 nan 8.240 nan 0.000 0.434 156 F N 2.253 122.110 119.950 -0.156 0.000 2.126 156 F HA -0.043 4.477 4.527 -0.011 0.000 0.299 156 F C 1.370 177.047 175.800 -0.206 0.000 1.096 156 F CA 0.967 58.779 58.000 -0.314 0.000 1.255 156 F CB -0.172 38.560 39.000 -0.447 0.000 0.997 156 F HN 0.016 nan 8.300 nan 0.000 0.479 160 E N 0.953 120.980 120.200 -0.287 0.000 2.031 160 E HA -0.177 4.162 4.350 -0.018 0.000 0.193 160 E C 1.567 178.089 176.600 -0.131 0.000 0.994 160 E CA 2.241 58.508 56.400 -0.223 0.000 0.800 160 E CB 0.142 29.693 29.700 -0.249 0.000 0.752 160 E HN 0.365 nan 8.360 nan 0.000 0.447 161 T N 1.470 115.956 114.554 -0.112 0.000 2.699 161 T HA -0.159 4.180 4.350 -0.018 0.000 0.268 161 T C 1.709 176.376 174.700 -0.055 0.000 1.036 161 T CA 1.296 63.355 62.100 -0.070 0.000 1.147 161 T CB -0.185 68.649 68.868 -0.057 0.000 0.862 161 T HN 0.183 nan 8.240 nan 0.000 0.446 162 L N 0.639 121.827 121.223 -0.058 0.000 2.610 162 L HA 0.100 4.429 4.340 -0.018 0.000 0.232 162 L C 0.519 177.368 176.870 -0.035 0.000 1.149 162 L CA 0.442 55.259 54.840 -0.039 0.000 0.872 162 L CB -0.580 41.460 42.059 -0.032 0.000 0.992 162 L HN 0.379 nan 8.230 nan 0.000 0.447 163 E N -0.190 119.981 120.200 -0.048 0.000 2.416 163 E HA -0.219 4.120 4.350 -0.018 0.000 0.249 163 E C -0.170 176.411 176.600 -0.032 0.000 1.124 163 E CA 0.152 56.527 56.400 -0.040 0.000 0.732 163 E CB -1.800 27.884 29.700 -0.026 0.000 1.286 163 E HN 0.450 nan 8.360 nan 0.000 0.394 164 I N 2.140 122.683 120.570 -0.044 0.000 2.291 164 I HA 0.206 4.366 4.170 -0.018 0.000 0.292 164 I C -1.654 174.446 176.117 -0.027 0.000 1.064 164 I CA -1.974 59.311 61.300 -0.025 0.000 1.269 164 I CB 0.289 38.276 38.000 -0.022 0.000 1.418 164 I HN -0.139 nan 8.210 nan 0.000 0.485 165 P HA 0.287 nan 4.420 nan 0.000 0.275 165 P C -0.969 176.351 177.300 0.034 0.000 1.227 165 P CA -0.116 62.990 63.100 0.011 0.000 0.781 165 P CB 1.001 32.719 31.700 0.029 0.000 0.906 166 L N 2.581 123.831 121.223 0.045 0.000 2.381 166 L HA 0.704 5.033 4.340 -0.018 0.000 0.268 166 L C -0.002 176.930 176.870 0.103 0.000 0.997 166 L CA -1.232 53.665 54.840 0.095 0.000 0.818 166 L CB 2.280 44.420 42.059 0.136 0.000 1.310 166 L HN 0.198 nan 8.230 nan 0.000 0.416 167 V N -1.370 118.613 119.914 0.115 0.000 2.760 167 V HA 0.835 4.944 4.120 -0.018 0.000 0.309 167 V C -0.033 176.139 176.094 0.130 0.000 1.077 167 V CA -0.585 61.782 62.300 0.112 0.000 0.910 167 V CB 1.586 33.467 31.823 0.096 0.000 1.008 167 V HN 0.781 nan 8.190 nan 0.000 0.424 168 G N 2.530 111.402 108.800 0.120 0.000 2.333 168 G HA2 0.498 4.447 3.960 -0.018 0.000 0.290 168 G HA3 0.498 4.447 3.960 -0.018 0.000 0.290 168 G C -0.842 174.126 174.900 0.113 0.000 1.150 168 G CA -0.437 44.733 45.100 0.116 0.000 0.895 168 G HN 0.841 nan 8.290 nan 0.000 0.444 169 F N 3.733 123.688 119.950 0.008 0.000 2.468 169 F HA 0.273 4.787 4.527 -0.022 0.000 0.356 169 F C 1.506 177.307 175.800 0.002 0.000 1.167 169 F CA -0.398 57.602 58.000 -0.000 0.000 1.135 169 F CB 0.034 39.027 39.000 -0.013 0.000 1.197 169 F HN 0.698 nan 8.300 nan 0.000 0.569 170 R N 2.106 122.367 120.500 -0.399 0.000 3.525 170 R HA -0.217 4.112 4.340 -0.018 0.000 0.276 170 R C -0.288 175.959 176.300 -0.089 0.000 1.116 170 R CA 0.954 56.887 56.100 -0.277 0.000 0.745 170 R CB -2.099 28.004 30.300 -0.328 0.000 1.185 170 R HN 0.633 nan 8.270 nan 0.000 0.454 171 T N -1.024 113.506 114.554 -0.040 0.000 2.957 171 T HA 0.258 4.597 4.350 -0.018 0.000 0.336 171 T C -0.025 174.688 174.700 0.022 0.000 1.462 171 T CA -0.487 61.614 62.100 0.002 0.000 1.073 171 T CB 1.034 69.917 68.868 0.025 0.000 1.319 171 T HN 0.298 nan 8.240 nan 0.000 0.485 172 N N 2.080 120.797 118.700 0.027 0.000 2.230 172 N HA 0.117 4.846 4.740 -0.018 0.000 0.202 172 N C 0.022 175.571 175.510 0.065 0.000 1.119 172 N CA -0.285 52.792 53.050 0.046 0.000 0.851 172 N CB 0.699 39.204 38.487 0.030 0.000 0.990 172 N HN 0.683 nan 8.380 nan 0.000 0.497 173 E N 0.541 120.778 120.200 0.062 0.000 2.151 173 E HA 0.191 4.530 4.350 -0.018 0.000 0.275 173 E C -1.387 175.281 176.600 0.112 0.000 0.936 173 E CA -0.871 55.572 56.400 0.070 0.000 0.777 173 E CB 1.098 30.818 29.700 0.034 0.000 1.108 173 E HN 0.079 nan 8.360 nan 0.000 0.401 174 F N 7.674 127.607 119.950 -0.029 0.000 2.519 174 F HA 0.215 4.729 4.527 -0.021 0.000 0.375 174 F C -2.013 173.772 175.800 -0.026 0.000 1.084 174 F CA -1.914 56.086 58.000 -0.000 0.000 1.147 174 F CB 0.483 39.456 39.000 -0.046 0.000 1.088 174 F HN 0.336 nan 8.300 nan 0.000 0.555 175 P HA 0.130 nan 4.420 nan 0.000 0.274 175 P C -0.685 176.358 177.300 -0.430 0.000 1.237 175 P CA -0.145 62.767 63.100 -0.313 0.000 0.793 175 P CB 1.304 32.875 31.700 -0.216 0.000 0.977 176 L N 2.588 123.686 121.223 -0.209 0.000 2.839 176 L HA 0.241 4.570 4.340 -0.018 0.000 0.259 176 L C 0.689 177.558 176.870 -0.002 0.000 1.369 176 L CA -0.375 54.373 54.840 -0.155 0.000 0.845 176 L CB -0.422 41.505 42.059 -0.221 0.000 1.181 176 L HN 0.331 nan 8.230 nan 0.000 0.529 177 F N 0.803 120.602 119.950 -0.252 0.000 2.526 177 F HA -0.504 4.012 4.527 -0.018 0.000 0.739 177 F C 1.049 176.728 175.800 -0.202 0.000 0.508 177 F CA 2.175 59.983 58.000 -0.321 0.000 0.778 177 F CB -1.120 37.582 39.000 -0.496 0.000 1.587 177 F HN 0.107 nan 8.300 nan 0.000 0.275 178 F N 1.355 121.223 119.950 -0.135 0.000 2.365 178 F HA 0.165 4.683 4.527 -0.016 0.000 0.300 178 F C 1.476 177.260 175.800 -0.027 0.000 1.090 178 F CA 1.276 59.189 58.000 -0.146 0.000 1.408 178 F CB -0.855 38.115 39.000 -0.050 0.000 1.060 178 F HN 0.035 nan 8.300 nan 0.000 0.534 179 S N -0.468 115.336 115.700 0.174 0.000 2.501 179 S HA 0.436 4.896 4.470 -0.018 0.000 0.301 179 S C 0.889 175.512 174.600 0.038 0.000 1.096 179 S CA -0.835 57.437 58.200 0.120 0.000 1.063 179 S CB 2.339 65.636 63.200 0.162 0.000 1.042 179 S HN 0.093 nan 8.310 nan 0.000 0.494 180 R N 0.697 121.218 120.500 0.034 0.000 2.127 180 R HA 0.118 4.447 4.340 -0.018 0.000 0.217 180 R C -0.087 176.213 176.300 -0.001 0.000 1.074 180 R CA 0.647 56.752 56.100 0.009 0.000 0.991 180 R CB 0.087 30.399 30.300 0.020 0.000 0.895 180 R HN 0.299 nan 8.270 nan 0.000 0.450 181 K N 0.967 121.377 120.400 0.017 0.000 2.234 181 K HA 0.124 4.434 4.320 -0.018 0.000 0.277 181 K C 0.434 177.036 176.600 0.002 0.000 1.038 181 K CA 0.008 56.304 56.287 0.016 0.000 0.888 181 K CB 1.904 34.424 32.500 0.034 0.000 1.091 181 K HN 0.061 nan 8.250 nan 0.000 0.467 182 S N 0.525 116.220 115.700 -0.009 0.000 2.524 182 S HA 0.116 4.575 4.470 -0.018 0.000 0.222 182 S C 1.269 175.841 174.600 -0.047 0.000 1.040 182 S CA 0.398 58.581 58.200 -0.029 0.000 0.915 182 S CB 0.171 63.388 63.200 0.028 0.000 0.831 182 S HN 0.798 nan 8.310 nan 0.000 0.492 183 G N 1.630 110.408 108.800 -0.038 0.000 2.166 183 G HA2 -0.285 3.664 3.960 -0.018 0.000 0.260 183 G HA3 -0.285 3.664 3.960 -0.018 0.000 0.260 183 G C 0.021 174.852 174.900 -0.116 0.000 0.986 183 G CA 0.320 45.387 45.100 -0.054 0.000 0.683 183 G HN 0.621 nan 8.290 nan 0.000 0.527 184 R N 0.036 120.428 120.500 -0.181 0.000 2.445 184 R HA 0.578 4.907 4.340 -0.018 0.000 0.308 184 R C 0.164 176.348 176.300 -0.193 0.000 0.961 184 R CA -0.930 54.937 56.100 -0.389 0.000 0.862 184 R CB 1.058 30.766 30.300 -0.988 0.000 1.144 184 R HN 0.081 nan 8.270 nan 0.000 0.447 185 R N 1.891 122.333 120.500 -0.096 0.000 2.428 185 R HA 0.434 4.763 4.340 -0.018 0.000 0.294 185 R C -0.164 176.238 176.300 0.170 0.000 1.000 185 R CA -0.627 55.502 56.100 0.049 0.000 0.960 185 R CB 1.516 31.842 30.300 0.044 0.000 1.076 185 R HN 0.481 nan 8.270 nan 0.000 0.475 186 V N -0.980 119.038 119.914 0.173 0.000 3.102 186 V HA 0.632 4.741 4.120 -0.018 0.000 0.312 186 V C -2.536 173.628 176.094 0.116 0.000 1.135 186 V CA -2.746 59.670 62.300 0.193 0.000 1.022 186 V CB 2.079 34.063 31.823 0.270 0.000 1.056 186 V HN 0.553 nan 8.190 nan 0.000 0.436 187 P HA 0.300 nan 4.420 nan 0.000 0.271 187 P C -0.912 176.421 177.300 0.055 0.000 1.216 187 P CA -0.111 63.025 63.100 0.061 0.000 0.776 187 P CB 0.632 32.363 31.700 0.052 0.000 0.881 188 R N 3.053 123.570 120.500 0.028 0.000 2.346 188 R HA 0.533 4.862 4.340 -0.018 0.000 0.311 188 R C -0.158 176.129 176.300 -0.021 0.000 0.983 188 R CA -0.753 55.348 56.100 0.002 0.000 0.880 188 R CB 0.193 30.484 30.300 -0.015 0.000 1.100 188 R HN 0.465 nan 8.270 nan 0.000 0.453 189 I N 0.174 120.716 120.570 -0.047 0.000 2.797 189 I HA 0.506 4.665 4.170 -0.018 0.000 0.307 189 I C 0.112 176.100 176.117 -0.215 0.000 1.033 189 I CA -0.564 60.693 61.300 -0.072 0.000 1.071 189 I CB 2.322 40.323 38.000 0.002 0.000 1.255 189 I HN 0.553 nan 8.210 nan 0.000 0.445 190 E N 1.508 121.589 120.200 -0.198 0.000 2.389 190 E HA 0.179 4.518 4.350 -0.018 0.000 0.199 190 E C -0.687 175.711 176.600 -0.338 0.000 0.978 190 E CA 0.504 56.741 56.400 -0.273 0.000 0.912 190 E CB 0.263 29.878 29.700 -0.141 0.000 0.907 190 E HN 0.906 nan 8.360 nan 0.000 0.494 191 N N -3.240 115.361 118.700 -0.165 0.000 3.020 191 N HA 0.096 4.825 4.740 -0.018 0.000 0.248 191 N C 0.074 175.718 175.510 0.223 0.000 1.480 191 N CA -0.416 52.658 53.050 0.039 0.000 0.874 191 N CB 0.770 39.277 38.487 0.035 0.000 1.433 191 N HN -0.239 nan 8.380 nan 0.000 0.530 192 V N 0.129 120.201 119.914 0.264 0.000 2.490 192 V HA -0.160 3.949 4.120 -0.018 0.000 0.250 192 V C 1.668 177.820 176.094 0.096 0.000 1.061 192 V CA 1.899 64.301 62.300 0.170 0.000 1.064 192 V CB -1.007 30.866 31.823 0.084 0.000 0.670 192 V HN 0.677 nan 8.190 nan 0.000 0.461 193 E N 0.264 120.511 120.200 0.078 0.000 2.085 193 E HA -0.220 4.119 4.350 -0.018 0.000 0.194 193 E C 2.204 178.839 176.600 0.057 0.000 0.994 193 E CA 1.472 57.905 56.400 0.055 0.000 0.801 193 E CB -0.243 29.482 29.700 0.041 0.000 0.743 193 E HN 0.665 nan 8.360 nan 0.000 0.453 194 E N -0.007 120.229 120.200 0.059 0.000 2.110 194 E HA -0.159 4.180 4.350 -0.018 0.000 0.193 194 E C 2.100 178.744 176.600 0.073 0.000 0.988 194 E CA 1.196 57.628 56.400 0.054 0.000 0.804 194 E CB -0.026 29.695 29.700 0.036 0.000 0.745 194 E HN 0.081 nan 8.360 nan 0.000 0.458 195 V N 1.622 121.592 119.914 0.095 0.000 2.287 195 V HA -0.279 3.831 4.120 -0.018 0.000 0.248 195 V C 2.328 178.481 176.094 0.097 0.000 1.053 195 V CA 1.590 63.945 62.300 0.091 0.000 1.027 195 V CB -0.494 31.373 31.823 0.075 0.000 0.646 195 V HN 0.281 nan 8.190 nan 0.000 0.447 196 L N -0.435 120.841 121.223 0.088 0.000 2.083 196 L HA -0.208 4.121 4.340 -0.018 0.000 0.209 196 L C 2.572 179.515 176.870 0.122 0.000 1.083 196 L CA 1.820 56.731 54.840 0.118 0.000 0.752 196 L CB -0.623 41.486 42.059 0.083 0.000 0.899 196 L HN 0.313 nan 8.230 nan 0.000 0.433 197 K N 0.881 121.330 120.400 0.082 0.000 2.026 197 K HA -0.170 4.139 4.320 -0.018 0.000 0.208 197 K C 2.072 178.710 176.600 0.063 0.000 1.048 197 K CA 1.406 57.729 56.287 0.060 0.000 0.929 197 K CB -0.082 32.443 32.500 0.043 0.000 0.713 197 K HN 0.162 nan 8.250 nan 0.000 0.439 198 I N -0.037 120.581 120.570 0.080 0.000 2.179 198 I HA -0.301 3.858 4.170 -0.018 0.000 0.242 198 I C 2.258 178.440 176.117 0.109 0.000 1.088 198 I CA 1.292 62.641 61.300 0.081 0.000 1.357 198 I CB -0.396 37.656 38.000 0.086 0.000 1.051 198 I HN 0.239 nan 8.210 nan 0.000 0.409 199 Y N 1.987 122.292 120.300 0.009 0.000 2.145 199 Y HA -0.262 4.285 4.550 -0.006 0.000 0.286 199 Y C 2.556 178.456 175.900 0.000 0.000 1.145 199 Y CA 1.646 59.748 58.100 0.003 0.000 1.148 199 Y CB -0.180 38.281 38.460 0.001 0.000 0.981 199 Y HN 0.116 nan 8.280 nan 0.000 0.507 200 E N 0.313 120.494 120.200 -0.032 0.000 2.110 200 E HA -0.092 4.247 4.350 -0.018 0.000 0.193 200 E C 1.339 177.873 176.600 -0.109 0.000 0.988 200 E CA 0.904 57.233 56.400 -0.118 0.000 0.804 200 E CB -0.575 29.112 29.700 -0.022 0.000 0.745 200 E HN 0.320 nan 8.360 nan 0.000 0.458 207 L N 1.738 122.938 121.223 -0.039 0.000 2.259 207 L HA 0.478 4.808 4.340 -0.018 0.000 0.288 207 L C -0.303 176.557 176.870 -0.018 0.000 1.051 207 L CA -0.374 54.452 54.840 -0.023 0.000 0.824 207 L CB 0.872 42.920 42.059 -0.018 0.000 1.206 207 L HN 0.079 nan 8.230 nan 0.000 0.429 208 E N 4.952 125.147 120.200 -0.008 0.000 2.026 208 E HA 0.350 4.689 4.350 -0.018 0.000 0.253 208 E C -1.242 175.369 176.600 0.019 0.000 1.056 208 E CA -0.160 56.242 56.400 0.003 0.000 0.927 208 E CB 0.006 29.706 29.700 0.000 0.000 1.172 208 E HN 0.282 nan 8.360 nan 0.000 0.445 209 K N 1.701 122.120 120.400 0.032 0.000 2.532 209 K HA 0.369 4.678 4.320 -0.018 0.000 0.265 209 K C -0.736 175.902 176.600 0.064 0.000 0.948 209 K CA -0.856 55.454 56.287 0.038 0.000 0.842 209 K CB 1.627 34.143 32.500 0.026 0.000 1.392 209 K HN 0.149 nan 8.250 nan 0.000 0.436 210 T N 1.945 116.533 114.554 0.057 0.000 2.851 210 T HA 0.222 4.561 4.350 -0.018 0.000 0.298 210 T C 0.364 175.100 174.700 0.060 0.000 0.977 210 T CA -0.319 61.818 62.100 0.062 0.000 1.126 210 T CB 0.370 69.263 68.868 0.041 0.000 0.916 210 T HN 0.322 nan 8.240 nan 0.000 0.529 214 L N 4.109 125.368 121.223 0.059 0.000 2.257 214 L HA 0.592 4.921 4.340 -0.018 0.000 0.290 214 L C -0.005 176.893 176.870 0.046 0.000 1.044 214 L CA -0.087 54.764 54.840 0.019 0.000 0.810 214 L CB 1.108 43.179 42.059 0.020 0.000 1.193 214 L HN 0.599 nan 8.230 nan 0.000 0.425 215 N N 5.312 124.010 118.700 -0.003 0.000 2.524 215 N HA 0.402 5.131 4.740 -0.018 0.000 0.261 215 N C -2.650 172.854 175.510 -0.009 0.000 0.998 215 N CA -1.785 51.276 53.050 0.019 0.000 0.915 215 N CB 1.849 40.308 38.487 -0.046 0.000 1.187 215 N HN 0.165 nan 8.380 nan 0.000 0.507 216 P HA -0.017 nan 4.420 nan 0.000 0.272 216 P C 0.105 177.404 177.300 -0.003 0.000 1.223 216 P CA -0.319 62.775 63.100 -0.011 0.000 0.784 216 P CB 0.849 32.553 31.700 0.006 0.000 0.923 217 V N 4.009 123.914 119.914 -0.015 0.000 2.814 217 V HA -0.006 4.104 4.120 -0.018 0.000 0.307 217 V C -1.936 174.189 176.094 0.052 0.000 1.089 217 V CA -0.952 61.349 62.300 0.002 0.000 1.212 217 V CB -0.560 31.265 31.823 0.003 0.000 0.912 217 V HN 0.557 nan 8.190 nan 0.000 0.497 218 P HA 0.071 nan 4.420 nan 0.000 0.266 218 P C 0.664 178.036 177.300 0.119 0.000 1.195 218 P CA 0.180 63.356 63.100 0.128 0.000 0.768 218 P CB 0.358 32.189 31.700 0.218 0.000 0.838 219 E N 2.758 122.997 120.200 0.065 0.000 2.130 219 E HA -0.278 4.061 4.350 -0.018 0.000 0.196 219 E C 1.526 178.123 176.600 -0.005 0.000 0.998 219 E CA 1.624 58.042 56.400 0.031 0.000 0.806 219 E CB -0.150 29.558 29.700 0.014 0.000 0.738 219 E HN 0.710 nan 8.360 nan 0.000 0.459 220 E N 0.246 120.413 120.200 -0.055 0.000 2.268 220 E HA -0.188 4.151 4.350 -0.018 0.000 0.195 220 E C 1.096 177.489 176.600 -0.346 0.000 0.995 220 E CA 0.994 57.263 56.400 -0.219 0.000 0.836 220 E CB -0.219 29.289 29.700 -0.319 0.000 0.763 220 E HN 0.374 nan 8.360 nan 0.000 0.491 221 Y N 1.083 121.375 120.300 -0.014 0.000 2.458 221 Y HA 0.254 4.793 4.550 -0.018 0.000 0.256 221 Y C 0.727 176.616 175.900 -0.017 0.000 1.159 221 Y CA -0.329 57.758 58.100 -0.021 0.000 1.261 221 Y CB 0.384 38.830 38.460 -0.023 0.000 1.119 221 Y HN 0.039 nan 8.280 nan 0.000 0.524 222 E N 1.387 121.646 120.200 0.098 0.000 2.373 222 E HA 0.196 4.535 4.350 -0.018 0.000 0.267 222 E C -0.838 175.796 176.600 0.056 0.000 1.032 222 E CA 0.001 56.451 56.400 0.083 0.000 0.889 222 E CB 0.573 30.309 29.700 0.060 0.000 0.984 222 E HN 0.220 nan 8.360 nan 0.000 0.425 223 I N 5.779 126.394 120.570 0.074 0.000 2.433 223 I HA 0.255 4.414 4.170 -0.018 0.000 0.292 223 I C -2.226 173.947 176.117 0.093 0.000 1.001 223 I CA -2.643 58.687 61.300 0.051 0.000 1.119 223 I CB 1.803 39.806 38.000 0.004 0.000 1.289 223 I HN 0.330 nan 8.210 nan 0.000 0.438 224 P HA -0.091 nan 4.420 nan 0.000 0.262 224 P C 0.290 177.672 177.300 0.137 0.000 1.182 224 P CA 0.393 63.548 63.100 0.091 0.000 0.761 224 P CB 0.407 32.138 31.700 0.051 0.000 0.795 225 H N 4.033 123.145 119.070 0.069 0.000 2.387 225 H HA -0.182 4.364 4.556 -0.017 0.000 0.299 225 H C 1.504 176.873 175.328 0.070 0.000 1.090 225 H CA 2.361 58.461 56.048 0.087 0.000 1.332 225 H CB -0.171 29.639 29.762 0.080 0.000 1.386 225 H HN 0.454 nan 8.280 nan 0.000 0.516 226 D N 0.030 120.430 120.400 -0.000 0.000 2.182 226 D HA -0.216 4.413 4.640 -0.018 0.000 0.201 226 D C 1.961 178.218 176.300 -0.071 0.000 0.986 226 D CA 1.395 55.356 54.000 -0.065 0.000 0.847 226 D CB -0.489 40.310 40.800 -0.003 0.000 0.942 226 D HN 0.680 nan 8.370 nan 0.000 0.467 227 E N 0.090 120.271 120.200 -0.033 0.000 2.072 227 E HA -0.138 4.201 4.350 -0.018 0.000 0.191 227 E C 2.239 178.815 176.600 -0.041 0.000 0.985 227 E CA 0.509 56.892 56.400 -0.028 0.000 0.801 227 E CB 0.100 29.794 29.700 -0.011 0.000 0.750 227 E HN 0.121 nan 8.360 nan 0.000 0.452 228 I N 1.656 122.202 120.570 -0.040 0.000 2.226 228 I HA -0.220 3.939 4.170 -0.018 0.000 0.245 228 I C 2.128 178.201 176.117 -0.072 0.000 1.100 228 I CA 1.416 62.707 61.300 -0.014 0.000 1.374 228 I CB -1.249 36.825 38.000 0.124 0.000 1.057 228 I HN 0.227 nan 8.210 nan 0.000 0.413 229 E N 0.528 120.602 120.200 -0.210 0.000 2.051 229 E HA -0.208 4.131 4.350 -0.018 0.000 0.192 229 E C 2.328 178.886 176.600 -0.071 0.000 0.991 229 E CA 0.973 57.267 56.400 -0.177 0.000 0.799 229 E CB -0.187 29.365 29.700 -0.246 0.000 0.748 229 E HN 0.412 nan 8.360 nan 0.000 0.449 230 R N 0.408 120.871 120.500 -0.062 0.000 2.117 230 R HA -0.159 4.170 4.340 -0.018 0.000 0.243 230 R C 2.405 178.695 176.300 -0.017 0.000 1.143 230 R CA 1.063 57.145 56.100 -0.031 0.000 0.968 230 R CB -0.294 29.990 30.300 -0.027 0.000 0.863 230 R HN 0.211 nan 8.270 nan 0.000 0.444 231 L N 0.106 121.319 121.223 -0.018 0.000 2.095 231 L HA -0.107 4.222 4.340 -0.018 0.000 0.204 231 L C 2.303 179.180 176.870 0.012 0.000 1.080 231 L CA 0.772 55.609 54.840 -0.006 0.000 0.759 231 L CB -0.295 41.756 42.059 -0.014 0.000 0.914 231 L HN 0.152 nan 8.230 nan 0.000 0.439 232 L N -0.219 121.017 121.223 0.022 0.000 2.127 232 L HA -0.225 4.104 4.340 -0.018 0.000 0.211 232 L C 2.368 179.266 176.870 0.047 0.000 1.089 232 L CA 1.274 56.144 54.840 0.049 0.000 0.757 232 L CB -0.459 41.637 42.059 0.062 0.000 0.899 232 L HN 0.315 nan 8.230 nan 0.000 0.434 233 E N -0.012 120.205 120.200 0.027 0.000 2.268 233 E HA -0.208 4.131 4.350 -0.018 0.000 0.195 233 E C 1.714 178.332 176.600 0.030 0.000 0.995 233 E CA 0.808 57.224 56.400 0.027 0.000 0.836 233 E CB 0.084 29.793 29.700 0.014 0.000 0.763 233 E HN 0.351 nan 8.360 nan 0.000 0.491 234 K N 0.183 120.599 120.400 0.027 0.000 2.444 234 K HA 0.135 4.445 4.320 -0.018 0.000 0.193 234 K C 0.027 176.652 176.600 0.042 0.000 1.024 234 K CA 0.174 56.477 56.287 0.027 0.000 1.077 234 K CB 0.424 32.933 32.500 0.015 0.000 0.833 234 K HN 0.051 nan 8.250 nan 0.000 0.517 235 I N 1.245 121.852 120.570 0.061 0.000 2.331 235 I HA 0.121 4.280 4.170 -0.018 0.000 0.292 235 I C -0.077 176.109 176.117 0.115 0.000 0.998 235 I CA -0.740 60.619 61.300 0.098 0.000 1.267 235 I CB 1.437 39.511 38.000 0.124 0.000 1.386 235 I HN -0.013 nan 8.210 nan 0.000 0.476 236 E N 4.992 125.266 120.200 0.123 0.000 2.257 236 E HA 0.170 4.510 4.350 -0.018 0.000 0.278 236 E C -0.856 175.828 176.600 0.139 0.000 1.049 236 E CA -0.738 55.723 56.400 0.101 0.000 0.876 236 E CB 0.920 30.666 29.700 0.077 0.000 1.035 236 E HN 0.320 nan 8.360 nan 0.000 0.419 237 L N 5.094 126.357 121.223 0.066 0.000 2.342 237 L HA 0.123 4.452 4.340 -0.018 0.000 0.285 237 L C 0.018 176.773 176.870 -0.191 0.000 1.095 237 L CA 0.704 55.530 54.840 -0.023 0.000 0.843 237 L CB 0.488 42.541 42.059 -0.011 0.000 1.201 237 L HN 0.638 nan 8.230 nan 0.000 0.445 238 E N 3.701 123.629 120.200 -0.453 0.000 2.474 238 E HA 0.145 4.484 4.350 -0.018 0.000 0.195 238 E C -0.226 176.129 176.600 -0.409 0.000 1.039 238 E CA 0.070 56.253 56.400 -0.361 0.000 0.881 238 E CB 0.456 30.009 29.700 -0.245 0.000 0.970 238 E HN 0.543 nan 8.360 nan 0.000 0.486 239 V N -1.758 117.855 119.914 -0.501 0.000 3.181 239 V HA 0.582 4.691 4.120 -0.018 0.000 0.308 239 V C -0.932 175.013 176.094 -0.249 0.000 1.214 239 V CA -1.177 60.900 62.300 -0.372 0.000 1.053 239 V CB 2.211 33.757 31.823 -0.462 0.000 1.069 239 V HN 0.125 nan 8.190 nan 0.000 0.441 240 E N 0.829 120.923 120.200 -0.178 0.000 2.433 240 E HA 0.763 5.102 4.350 -0.018 0.000 0.273 240 E C 0.261 176.783 176.600 -0.130 0.000 0.950 240 E CA -0.320 55.992 56.400 -0.147 0.000 0.796 240 E CB 1.897 31.526 29.700 -0.117 0.000 1.330 240 E HN 2.170 nan 8.360 nan 0.000 0.455 241 G N 1.941 110.661 108.800 -0.135 0.000 2.528 241 G HA2 -0.373 3.576 3.960 -0.018 0.000 0.262 241 G HA3 -0.373 3.576 3.960 -0.018 0.000 0.262 241 G C 0.519 175.352 174.900 -0.112 0.000 1.200 241 G CA 0.368 45.399 45.100 -0.115 0.000 0.951 241 G HN 0.589 nan 8.290 nan 0.000 0.566 242 K N 0.712 121.060 120.400 -0.086 0.000 2.280 242 K HA 0.043 4.353 4.320 -0.018 0.000 0.202 242 K C 2.575 179.139 176.600 -0.060 0.000 1.047 242 K CA 1.513 57.756 56.287 -0.074 0.000 0.942 242 K CB -0.131 32.320 32.500 -0.083 0.000 0.739 242 K HN 0.388 nan 8.250 nan 0.000 0.457 243 E N 0.454 120.618 120.200 -0.060 0.000 2.338 243 E HA -0.081 4.258 4.350 -0.018 0.000 0.197 243 E C 2.035 178.654 176.600 0.032 0.000 1.007 243 E CA 0.623 57.011 56.400 -0.019 0.000 0.849 243 E CB -0.451 29.227 29.700 -0.037 0.000 0.774 243 E HN 0.182 nan 8.360 nan 0.000 0.506 244 V N 1.115 121.017 119.914 -0.020 0.000 2.252 244 V HA -0.309 3.800 4.120 -0.018 0.000 0.249 244 V C 2.523 178.711 176.094 0.156 0.000 1.056 244 V CA 2.537 64.851 62.300 0.023 0.000 1.022 244 V CB -0.985 30.774 31.823 -0.106 0.000 0.641 244 V HN 0.461 nan 8.190 nan 0.000 0.445 245 T N 0.588 115.218 114.554 0.127 0.000 2.643 245 T HA -0.079 4.260 4.350 -0.018 0.000 0.264 245 T C 0.007 174.794 174.700 0.144 0.000 1.045 245 T CA 2.021 64.209 62.100 0.146 0.000 1.155 245 T CB -1.249 67.680 68.868 0.101 0.000 0.863 245 T HN 0.489 nan 8.240 nan 0.000 0.420 246 P HA -0.092 nan 4.420 nan 0.000 0.216 246 P C 1.449 178.838 177.300 0.150 0.000 1.150 246 P CA 1.033 64.213 63.100 0.134 0.000 0.837 246 P CB -0.273 31.501 31.700 0.122 0.000 0.786 247 F N 0.793 120.772 119.950 0.047 0.000 2.095 247 F HA -0.186 4.329 4.527 -0.019 0.000 0.298 247 F C 2.183 178.019 175.800 0.059 0.000 1.104 247 F CA 1.581 59.607 58.000 0.044 0.000 1.232 247 F CB -0.885 38.131 39.000 0.026 0.000 0.987 247 F HN -0.278 nan 8.300 nan 0.000 0.475 248 L N -0.438 120.895 121.223 0.182 0.000 2.131 248 L HA -0.156 4.173 4.340 -0.018 0.000 0.206 248 L C 2.400 179.308 176.870 0.063 0.000 1.087 248 L CA 0.754 55.654 54.840 0.101 0.000 0.767 248 L CB -0.576 41.614 42.059 0.219 0.000 0.917 248 L HN 0.213 nan 8.230 nan 0.000 0.441 249 L N -0.383 120.910 121.223 0.117 0.000 2.093 249 L HA -0.209 4.120 4.340 -0.018 0.000 0.208 249 L C 2.559 179.477 176.870 0.078 0.000 1.085 249 L CA 1.294 56.236 54.840 0.170 0.000 0.755 249 L CB -0.449 41.744 42.059 0.224 0.000 0.904 249 L HN 0.194 nan 8.230 nan 0.000 0.435 250 K N -0.027 120.376 120.400 0.006 0.000 2.032 250 K HA -0.163 4.146 4.320 -0.018 0.000 0.209 250 K C 2.195 178.735 176.600 -0.100 0.000 1.048 250 K CA 1.158 57.417 56.287 -0.046 0.000 0.927 250 K CB -0.055 32.399 32.500 -0.077 0.000 0.712 250 K HN 0.119 nan 8.250 nan 0.000 0.441 251 K N 0.920 121.205 120.400 -0.191 0.000 2.103 251 K HA -0.121 4.188 4.320 -0.018 0.000 0.207 251 K C 2.151 178.694 176.600 -0.095 0.000 1.048 251 K CA 1.163 57.333 56.287 -0.195 0.000 0.930 251 K CB -0.283 32.044 32.500 -0.287 0.000 0.716 251 K HN 0.203 nan 8.250 nan 0.000 0.444 252 L N 0.572 121.765 121.223 -0.049 0.000 2.056 252 L HA -0.156 4.173 4.340 -0.018 0.000 0.207 252 L C 2.441 179.264 176.870 -0.079 0.000 1.078 252 L CA 0.633 55.448 54.840 -0.041 0.000 0.749 252 L CB -0.510 41.559 42.059 0.016 0.000 0.901 252 L HN -0.109 nan 8.230 nan 0.000 0.433 253 V N -0.224 119.655 119.914 -0.057 0.000 2.282 253 V HA -0.273 3.836 4.120 -0.018 0.000 0.249 253 V C 1.411 177.469 176.094 -0.060 0.000 1.057 253 V CA 1.397 63.660 62.300 -0.061 0.000 1.032 253 V CB -0.535 31.272 31.823 -0.025 0.000 0.645 253 V HN 0.451 nan 8.190 nan 0.000 0.447 257 N N 0.938 119.605 118.700 -0.054 0.000 2.738 257 N HA -0.160 4.569 4.740 -0.018 0.000 0.249 257 N C 0.848 176.334 175.510 -0.040 0.000 1.047 257 N CA 1.537 54.562 53.050 -0.041 0.000 0.707 257 N CB -1.196 37.271 38.487 -0.033 0.000 0.937 257 N HN 0.942 nan 8.380 nan 0.000 0.545 258 G N -0.894 107.878 108.800 -0.047 0.000 2.205 258 G HA2 -0.439 3.510 3.960 -0.018 0.000 0.261 258 G HA3 -0.439 3.510 3.960 -0.018 0.000 0.261 258 G C 0.866 175.733 174.900 -0.056 0.000 0.980 258 G CA 0.927 46.002 45.100 -0.041 0.000 0.632 258 G HN 0.596 nan 8.290 nan 0.000 0.533 259 R N 0.714 121.166 120.500 -0.080 0.000 2.083 259 R HA -0.082 4.248 4.340 -0.018 0.000 0.237 259 R C 3.051 179.252 176.300 -0.165 0.000 1.137 259 R CA 2.951 58.996 56.100 -0.093 0.000 0.951 259 R CB -0.646 29.590 30.300 -0.106 0.000 0.851 259 R HN 0.636 nan 8.270 nan 0.000 0.434 260 T N -0.431 113.942 114.554 -0.302 0.000 2.788 260 T HA -0.154 4.185 4.350 -0.018 0.000 0.268 260 T C 1.805 176.383 174.700 -0.203 0.000 1.044 260 T CA 1.100 62.869 62.100 -0.552 0.000 1.139 260 T CB -0.411 67.958 68.868 -0.833 0.000 0.867 260 T HN 0.200 nan 8.240 nan 0.000 0.454 261 L N 1.331 122.497 121.223 -0.095 0.000 2.012 261 L HA 0.008 4.337 4.340 -0.018 0.000 0.210 261 L C 2.446 179.292 176.870 -0.039 0.000 1.073 261 L CA 1.722 56.548 54.840 -0.023 0.000 0.748 261 L CB -0.715 41.336 42.059 -0.013 0.000 0.891 261 L HN 0.188 nan 8.230 nan 0.000 0.431 262 K N -0.713 119.664 120.400 -0.038 0.000 2.057 262 K HA -0.090 4.219 4.320 -0.018 0.000 0.207 262 K C 2.081 178.593 176.600 -0.148 0.000 1.049 262 K CA 1.267 57.533 56.287 -0.035 0.000 0.931 262 K CB -0.391 32.169 32.500 0.100 0.000 0.714 262 K HN 0.476 nan 8.250 nan 0.000 0.440 263 A N 2.126 124.913 122.820 -0.055 0.000 1.877 263 A HA -0.239 4.070 4.320 -0.018 0.000 0.216 263 A C 2.034 179.529 177.584 -0.149 0.000 1.186 263 A CA 1.762 53.762 52.037 -0.062 0.000 0.620 263 A CB -0.711 18.322 19.000 0.056 0.000 0.822 263 A HN 0.250 nan 8.150 nan 0.000 0.443 264 N N 0.286 118.943 118.700 -0.071 0.000 2.061 264 N HA -0.150 4.579 4.740 -0.018 0.000 0.193 264 N C 1.633 177.052 175.510 -0.151 0.000 1.030 264 N CA 1.841 54.813 53.050 -0.130 0.000 0.856 264 N CB -0.481 38.027 38.487 0.034 0.000 1.023 264 N HN 0.512 nan 8.380 nan 0.000 0.424 265 L N 0.055 121.188 121.223 -0.151 0.000 2.093 265 L HA -0.093 4.236 4.340 -0.018 0.000 0.208 265 L C 2.438 179.172 176.870 -0.227 0.000 1.085 265 L CA 1.170 55.917 54.840 -0.154 0.000 0.755 265 L CB -0.442 41.542 42.059 -0.124 0.000 0.904 265 L HN 0.152 nan 8.230 nan 0.000 0.435 266 A N 0.742 123.319 122.820 -0.405 0.000 1.898 266 A HA -0.169 4.140 4.320 -0.018 0.000 0.216 266 A C 2.177 179.610 177.584 -0.251 0.000 1.181 266 A CA 1.750 53.493 52.037 -0.489 0.000 0.620 266 A CB -0.627 17.678 19.000 -1.158 0.000 0.819 266 A HN 0.435 nan 8.150 nan 0.000 0.442 267 L N -1.861 119.233 121.223 -0.215 0.000 2.109 267 L HA 0.045 4.374 4.340 -0.018 0.000 0.207 267 L C 2.152 178.959 176.870 -0.106 0.000 1.086 267 L CA 1.414 56.171 54.840 -0.139 0.000 0.760 267 L CB -0.910 41.054 42.059 -0.158 0.000 0.910 267 L HN 0.219 nan 8.230 nan 0.000 0.437 268 L N -0.116 121.041 121.223 -0.110 0.000 2.046 268 L HA -0.174 4.155 4.340 -0.018 0.000 0.208 268 L C 2.902 179.739 176.870 -0.056 0.000 1.077 268 L CA 1.808 56.602 54.840 -0.077 0.000 0.747 268 L CB -0.514 41.492 42.059 -0.088 0.000 0.896 268 L HN 0.495 nan 8.230 nan 0.000 0.432 269 E N -0.196 119.965 120.200 -0.065 0.000 2.072 269 E HA -0.222 4.117 4.350 -0.018 0.000 0.191 269 E C 2.039 178.619 176.600 -0.032 0.000 0.985 269 E CA 0.983 57.361 56.400 -0.036 0.000 0.801 269 E CB 0.192 29.866 29.700 -0.044 0.000 0.750 269 E HN 0.351 nan 8.360 nan 0.000 0.452 270 E N 0.635 120.805 120.200 -0.049 0.000 2.106 270 E HA -0.144 4.196 4.350 -0.018 0.000 0.192 270 E C 1.802 178.360 176.600 -0.070 0.000 0.984 270 E CA 0.694 57.068 56.400 -0.044 0.000 0.806 270 E CB -0.271 29.410 29.700 -0.033 0.000 0.750 270 E HN 0.279 nan 8.360 nan 0.000 0.458 271 N N 0.471 119.126 118.700 -0.074 0.000 2.188 271 N HA -0.106 4.623 4.740 -0.018 0.000 0.184 271 N C 2.009 177.459 175.510 -0.100 0.000 1.018 271 N CA 0.656 53.648 53.050 -0.096 0.000 0.858 271 N CB -0.482 37.959 38.487 -0.077 0.000 0.989 271 N HN -0.021 nan 8.380 nan 0.000 0.426 272 V N 1.653 121.537 119.914 -0.051 0.000 2.332 272 V HA -0.261 3.848 4.120 -0.018 0.000 0.248 272 V C 2.111 178.182 176.094 -0.038 0.000 1.055 272 V CA 1.603 63.896 62.300 -0.013 0.000 1.038 272 V CB -0.394 31.469 31.823 0.066 0.000 0.651 272 V HN 0.349 nan 8.190 nan 0.000 0.450 273 K N -0.494 119.891 120.400 -0.025 0.000 2.032 273 K HA -0.212 4.097 4.320 -0.018 0.000 0.209 273 K C 2.113 178.621 176.600 -0.153 0.000 1.048 273 K CA 1.650 57.918 56.287 -0.031 0.000 0.927 273 K CB -0.451 32.039 32.500 -0.016 0.000 0.712 273 K HN 0.283 nan 8.250 nan 0.000 0.441 274 L N 1.161 122.257 121.223 -0.212 0.000 2.027 274 L HA -0.090 4.239 4.340 -0.018 0.000 0.206 274 L C 2.235 178.895 176.870 -0.351 0.000 1.074 274 L CA 1.806 56.442 54.840 -0.340 0.000 0.745 274 L CB -0.771 41.019 42.059 -0.448 0.000 0.898 274 L HN 0.142 nan 8.230 nan 0.000 0.433 275 A N -0.485 122.143 122.820 -0.319 0.000 1.908 275 A HA -0.104 4.205 4.320 -0.018 0.000 0.218 275 A C 2.347 179.620 177.584 -0.518 0.000 1.181 275 A CA 1.639 53.471 52.037 -0.342 0.000 0.627 275 A CB -1.616 17.224 19.000 -0.266 0.000 0.818 275 A HN 0.540 nan 8.150 nan 0.000 0.445 276 G N -0.560 107.774 108.800 -0.776 0.000 2.418 276 G HA2 -0.225 3.724 3.960 -0.018 0.000 0.217 276 G HA3 -0.225 3.724 3.960 -0.018 0.000 0.217 276 G C 1.429 175.973 174.900 -0.593 0.000 1.158 276 G CA 0.996 45.252 45.100 -1.407 0.000 0.771 276 G HN 0.664 nan 8.290 nan 0.000 0.545 277 E N -0.032 119.971 120.200 -0.329 0.000 2.077 277 E HA -0.080 4.259 4.350 -0.018 0.000 0.193 277 E C 2.519 179.022 176.600 -0.162 0.000 0.989 277 E CA 0.648 56.947 56.400 -0.169 0.000 0.800 277 E CB -0.147 29.476 29.700 -0.129 0.000 0.746 277 E HN 0.499 nan 8.360 nan 0.000 0.452 278 I N 1.088 121.527 120.570 -0.217 0.000 2.179 278 I HA -0.269 3.890 4.170 -0.018 0.000 0.242 278 I C 2.591 178.611 176.117 -0.161 0.000 1.088 278 I CA 0.972 62.167 61.300 -0.173 0.000 1.357 278 I CB -0.338 37.537 38.000 -0.208 0.000 1.051 278 I HN 0.076 nan 8.210 nan 0.000 0.409 279 A N 0.378 123.064 122.820 -0.225 0.000 1.908 279 A HA -0.165 4.145 4.320 -0.018 0.000 0.218 279 A C 2.444 179.976 177.584 -0.086 0.000 1.181 279 A CA 1.859 53.794 52.037 -0.171 0.000 0.627 279 A CB -0.991 17.866 19.000 -0.238 0.000 0.818 279 A HN 0.248 nan 8.150 nan 0.000 0.445 280 V N 0.219 120.084 119.914 -0.081 0.000 2.358 280 V HA -0.232 3.877 4.120 -0.018 0.000 0.246 280 V C 2.425 178.516 176.094 -0.004 0.000 1.047 280 V CA 2.246 64.542 62.300 -0.006 0.000 1.035 280 V CB -0.545 31.293 31.823 0.025 0.000 0.658 280 V HN 0.519 nan 8.190 nan 0.000 0.452 281 K N -0.528 119.861 120.400 -0.018 0.000 2.228 281 K HA -0.057 4.252 4.320 -0.018 0.000 0.202 281 K C 2.040 178.645 176.600 0.008 0.000 1.051 281 K CA 0.773 57.060 56.287 0.001 0.000 0.960 281 K CB -0.264 32.238 32.500 0.003 0.000 0.743 281 K HN 0.273 nan 8.250 nan 0.000 0.458 282 L N 2.132 123.353 121.223 -0.004 0.000 2.046 282 L HA -0.170 4.159 4.340 -0.018 0.000 0.208 282 L C 2.195 179.084 176.870 0.030 0.000 1.077 282 L CA 1.888 56.740 54.840 0.020 0.000 0.747 282 L CB -0.443 41.615 42.059 -0.002 0.000 0.896 282 L HN -0.095 nan 8.230 nan 0.000 0.432 283 K N -0.153 120.258 120.400 0.019 0.000 2.152 283 K HA -0.104 4.205 4.320 -0.018 0.000 0.206 283 K C 0.962 177.576 176.600 0.024 0.000 1.048 283 K CA 0.940 57.242 56.287 0.024 0.000 0.933 283 K CB -0.044 32.469 32.500 0.023 0.000 0.721 283 K HN 0.347 nan 8.250 nan 0.000 0.447 284 R N 0.000 120.514 120.500 0.023 0.000 2.786 284 R HA 0.000 4.329 4.340 -0.018 0.000 0.208 284 R CA 0.000 56.113 56.100 0.022 0.000 0.921 284 R CB 0.000 30.312 30.300 0.020 0.000 0.687 284 R HN 0.000 nan 8.270 nan 0.000 0.535