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_D 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 0.000 176.618 176.600 0.030 0.000 0.988 -7 K CA 0.000 56.299 56.287 0.020 0.000 0.838 -7 K CB 0.000 32.505 32.500 0.008 0.000 1.064 -6 I N 2.800 123.362 120.570 -0.012 0.000 2.471 -6 I HA 0.352 4.518 4.170 -0.007 0.000 0.286 -6 I C 0.572 176.649 176.117 -0.066 0.000 1.079 -6 I CA -0.266 60.984 61.300 -0.083 0.000 1.398 -6 I CB 0.156 38.106 38.000 -0.083 0.000 1.403 -6 I HN 0.891 nan 8.210 nan 0.000 0.530 -5 H N 3.789 122.849 119.070 -0.017 0.000 2.693 -5 H HA 0.476 5.028 4.556 -0.006 0.000 0.348 -5 H C -0.279 175.084 175.328 0.058 0.000 1.222 -5 H CA -1.046 54.967 56.048 -0.058 0.000 1.270 -5 H CB 0.476 30.175 29.762 -0.104 0.000 1.798 -5 H HN 0.597 nan 8.280 nan 0.000 0.592 -4 H N -1.396 117.818 119.070 0.239 0.000 2.679 -4 H HA 0.144 4.695 4.556 -0.009 0.000 0.369 -4 H C -0.769 174.731 175.328 0.287 0.000 1.178 -4 H CA -0.714 55.463 56.048 0.215 0.000 1.419 -4 H CB 0.675 30.567 29.762 0.217 0.000 1.458 -4 H HN 0.766 nan 8.280 nan 0.000 0.605 -3 H N 0.774 119.994 119.070 0.249 0.000 2.517 -3 H HA 0.193 4.745 4.556 -0.006 0.000 0.317 -3 H C -0.586 174.723 175.328 -0.031 0.000 1.080 -3 H CA -0.484 55.606 56.048 0.070 0.000 1.301 -3 H CB 0.282 30.012 29.762 -0.054 0.000 1.425 -3 H HN 0.607 nan 8.280 nan 0.000 0.471 -2 H N 3.807 122.494 119.070 -0.638 0.000 2.732 -2 H HA 0.055 4.610 4.556 -0.002 0.000 0.351 -2 H C 0.135 175.019 175.328 -0.740 0.000 1.090 -2 H CA 0.181 55.907 56.048 -0.536 0.000 1.431 -2 H CB 1.156 30.719 29.762 -0.333 0.000 1.447 -2 H HN 0.864 nan 8.280 nan 0.000 0.582 -1 H N 0.228 119.199 119.070 -0.164 0.000 2.408 -1 H HA 0.037 4.590 4.556 -0.005 0.000 0.271 -1 H C 1.487 176.642 175.328 -0.289 0.000 0.957 -1 H CA -0.009 55.892 56.048 -0.247 0.000 1.170 -1 H CB 0.660 30.210 29.762 -0.354 0.000 1.458 -1 H HN 0.637 nan 8.280 nan 0.000 0.491 0 H N -0.096 119.000 119.070 0.043 0.000 2.465 0 H HA 0.189 4.741 4.556 -0.006 0.000 0.289 0 H C 0.103 175.413 175.328 -0.030 0.000 1.022 0 H CA 0.703 56.752 56.048 0.001 0.000 1.340 0 H CB 0.710 30.459 29.762 -0.021 0.000 1.437 0 H HN 0.038 nan 8.280 nan 0.000 0.539 1 V N 3.571 123.498 119.914 0.022 0.000 2.277 1 V HA 0.176 4.291 4.120 -0.007 0.000 0.269 1 V C 0.197 176.321 176.094 0.051 0.000 1.036 1 V CA -0.236 62.061 62.300 -0.004 0.000 0.821 1 V CB 0.660 32.413 31.823 -0.116 0.000 1.052 1 V HN 0.124 nan 8.190 nan 0.000 0.462 2 I N 5.813 126.416 120.570 0.055 0.000 2.312 2 I HA 0.394 4.560 4.170 -0.007 0.000 0.291 2 I C -0.366 175.788 176.117 0.060 0.000 1.031 2 I CA -0.145 61.186 61.300 0.052 0.000 1.293 2 I CB 1.166 39.186 38.000 0.032 0.000 1.403 2 I HN 0.396 nan 8.210 nan 0.000 0.484 3 I N 6.247 126.856 120.570 0.065 0.000 2.362 3 I HA 0.208 4.374 4.170 -0.007 0.000 0.289 3 I C 0.164 176.299 176.117 0.031 0.000 0.994 3 I CA -0.198 61.134 61.300 0.053 0.000 1.158 3 I CB 1.472 39.510 38.000 0.062 0.000 1.315 3 I HN 0.550 nan 8.210 nan 0.000 0.451 4 E N 5.131 125.349 120.200 0.029 0.000 2.073 4 E HA 0.328 4.674 4.350 -0.007 0.000 0.269 4 E C -0.845 175.768 176.600 0.023 0.000 0.917 4 E CA -0.315 56.098 56.400 0.022 0.000 0.757 4 E CB 0.945 30.658 29.700 0.020 0.000 1.111 4 E HN 0.519 nan 8.360 nan 0.000 0.410 5 S N 3.835 119.546 115.700 0.018 0.000 2.442 5 S HA 0.346 4.812 4.470 -0.007 0.000 0.297 5 S C 0.255 174.866 174.600 0.018 0.000 1.131 5 S CA -0.708 57.503 58.200 0.019 0.000 1.092 5 S CB 0.677 63.885 63.200 0.014 0.000 0.998 5 S HN 0.555 nan 8.310 nan 0.000 0.478 6 R N 3.655 124.169 120.500 0.022 0.000 2.480 6 R HA 0.424 4.760 4.340 -0.007 0.000 0.277 6 R C -0.482 175.829 176.300 0.019 0.000 1.008 6 R CA 0.050 56.162 56.100 0.020 0.000 1.090 6 R CB -0.317 29.997 30.300 0.022 0.000 1.234 6 R HN 0.593 nan 8.270 nan 0.000 0.549 7 I N 0.401 120.984 120.570 0.020 0.000 2.396 7 I HA 0.110 4.276 4.170 -0.007 0.000 0.292 7 I C 0.587 176.713 176.117 0.015 0.000 0.999 7 I CA -0.605 60.708 61.300 0.022 0.000 1.310 7 I CB 1.143 39.158 38.000 0.026 0.000 1.404 7 I HN -0.001 nan 8.210 nan 0.000 0.496 8 E N 6.731 126.939 120.200 0.015 0.000 2.129 8 E HA 0.014 4.360 4.350 -0.007 0.000 0.283 8 E C 0.804 177.413 176.600 0.015 0.000 1.080 8 E CA -0.168 56.239 56.400 0.012 0.000 0.867 8 E CB 0.935 30.641 29.700 0.009 0.000 1.056 8 E HN 0.620 nan 8.360 nan 0.000 0.404 9 K N 2.873 123.280 120.400 0.012 0.000 2.218 9 K HA -0.126 4.190 4.320 -0.007 0.000 0.205 9 K C 1.322 177.930 176.600 0.014 0.000 1.046 9 K CA 1.521 57.815 56.287 0.011 0.000 0.933 9 K CB -0.066 32.438 32.500 0.006 0.000 0.728 9 K HN 0.363 nan 8.250 nan 0.000 0.454 10 G N 1.068 109.876 108.800 0.014 0.000 3.088 10 G HA2 0.020 3.976 3.960 -0.007 0.000 0.212 10 G HA3 0.020 3.976 3.960 -0.007 0.000 0.212 10 G C -0.298 174.614 174.900 0.019 0.000 1.173 10 G CA -0.368 44.740 45.100 0.015 0.000 0.779 10 G HN 0.199 nan 8.290 nan 0.000 0.540 11 K N 0.489 120.904 120.400 0.024 0.000 2.318 11 K HA 0.415 4.731 4.320 -0.007 0.000 0.249 11 K C -2.874 173.756 176.600 0.050 0.000 0.942 11 K CA -2.131 54.176 56.287 0.034 0.000 0.808 11 K CB 2.392 34.909 32.500 0.029 0.000 1.189 11 K HN -0.193 nan 8.250 nan 0.000 0.428 12 P HA -0.007 nan 4.420 nan 0.000 0.267 12 P C -1.105 176.268 177.300 0.121 0.000 1.200 12 P CA -0.361 62.787 63.100 0.080 0.000 0.772 12 P CB 0.637 32.401 31.700 0.107 0.000 0.855 13 V N 3.655 123.616 119.914 0.078 0.000 2.888 13 V HA 0.478 4.594 4.120 -0.007 0.000 0.309 13 V C -1.278 174.831 176.094 0.026 0.000 1.114 13 V CA -0.775 61.583 62.300 0.097 0.000 0.940 13 V CB 2.527 34.389 31.823 0.065 0.000 1.021 13 V HN 0.146 nan 8.190 nan 0.000 0.426 14 V N 6.205 126.159 119.914 0.068 0.000 2.444 14 V HA 0.760 4.875 4.120 -0.007 0.000 0.294 14 V C 0.802 176.927 176.094 0.052 0.000 1.022 14 V CA 0.213 62.498 62.300 -0.025 0.000 0.850 14 V CB 1.392 33.126 31.823 -0.149 0.000 0.992 14 V HN 1.073 nan 8.190 nan 0.000 0.426 18 T N -1.941 112.749 114.554 0.227 0.000 3.037 18 T HA -0.005 4.340 4.350 -0.007 0.000 0.252 18 T C 1.629 176.456 174.700 0.211 0.000 1.073 18 T CA 1.111 63.380 62.100 0.283 0.000 1.091 18 T CB -0.003 68.962 68.868 0.161 0.000 0.935 18 T HN 0.481 nan 8.240 nan 0.000 0.488 19 T N 1.572 116.220 114.554 0.155 0.000 2.867 19 T HA -0.058 4.288 4.350 -0.007 0.000 0.268 19 T C 1.959 176.716 174.700 0.095 0.000 1.057 19 T CA 1.182 63.387 62.100 0.175 0.000 1.136 19 T CB -0.672 68.342 68.868 0.244 0.000 0.874 19 T HN 0.211 nan 8.240 nan 0.000 0.466 20 V N 0.392 120.306 119.914 -0.000 0.000 2.332 20 V HA -0.118 3.998 4.120 -0.007 0.000 0.248 20 V C 2.039 178.036 176.094 -0.162 0.000 1.055 20 V CA 2.034 64.256 62.300 -0.130 0.000 1.038 20 V CB -0.688 30.959 31.823 -0.293 0.000 0.651 20 V HN 0.610 nan 8.190 nan 0.000 0.450 21 F N -0.552 119.417 119.950 0.031 0.000 2.206 21 F HA -0.017 4.506 4.527 -0.007 0.000 0.298 21 F C 2.230 177.994 175.800 -0.060 0.000 1.090 21 F CA 1.824 59.825 58.000 0.002 0.000 1.323 21 F CB -0.602 38.397 39.000 -0.002 0.000 1.028 21 F HN 0.037 nan 8.300 nan 0.000 0.492 22 V N -1.598 118.337 119.914 0.035 0.000 2.575 22 V HA -0.129 3.987 4.120 -0.007 0.000 0.242 22 V C 1.409 177.321 176.094 -0.303 0.000 1.045 22 V CA 1.583 63.754 62.300 -0.215 0.000 1.065 22 V CB -0.471 31.084 31.823 -0.447 0.000 0.717 22 V HN 0.342 nan 8.190 nan 0.000 0.467 23 H N -0.797 118.318 119.070 0.075 0.000 2.885 23 H HA 0.306 4.858 4.556 -0.007 0.000 0.260 23 H C 2.083 177.446 175.328 0.059 0.000 0.985 23 H CA 0.658 56.743 56.048 0.061 0.000 1.210 23 H CB 0.493 30.288 29.762 0.056 0.000 1.466 23 H HN 0.416 nan 8.280 nan 0.000 0.493 24 G N -0.025 108.855 108.800 0.134 0.000 2.921 24 G HA2 0.278 4.234 3.960 -0.007 0.000 0.213 24 G HA3 0.278 4.234 3.960 -0.007 0.000 0.213 24 G C 0.092 175.040 174.900 0.080 0.000 1.143 24 G CA 0.049 45.212 45.100 0.105 0.000 0.764 24 G HN 0.057 nan 8.290 nan 0.000 0.542 25 L N -0.123 121.137 121.223 0.062 0.000 2.415 25 L HA 0.426 4.761 4.340 -0.007 0.000 0.256 25 L C -2.579 174.325 176.870 0.057 0.000 1.010 25 L CA -2.172 52.700 54.840 0.053 0.000 0.826 25 L CB 2.635 44.717 42.059 0.039 0.000 1.405 25 L HN -0.198 nan 8.230 nan 0.000 0.410 26 P HA 0.192 nan 4.420 nan 0.000 0.272 26 P C 0.146 177.476 177.300 0.049 0.000 1.223 26 P CA -0.530 62.596 63.100 0.043 0.000 0.784 26 P CB 0.816 32.536 31.700 0.033 0.000 0.923 27 R N 2.503 123.027 120.500 0.039 0.000 2.096 27 R HA -0.232 4.103 4.340 -0.007 0.000 0.240 27 R C 1.899 178.225 176.300 0.044 0.000 1.139 27 R CA 1.891 58.013 56.100 0.037 0.000 0.952 27 R CB -0.274 30.037 30.300 0.018 0.000 0.854 27 R HN 0.370 nan 8.270 nan 0.000 0.436 28 K N 0.155 120.577 120.400 0.037 0.000 2.026 28 K HA -0.187 4.129 4.320 -0.007 0.000 0.208 28 K C 1.843 178.475 176.600 0.053 0.000 1.048 28 K CA 2.042 58.352 56.287 0.037 0.000 0.929 28 K CB 0.014 32.530 32.500 0.027 0.000 0.713 28 K HN 0.189 nan 8.250 nan 0.000 0.439 29 E N 0.386 120.618 120.200 0.054 0.000 2.110 29 E HA -0.139 4.207 4.350 -0.007 0.000 0.193 29 E C 1.784 178.449 176.600 0.108 0.000 0.988 29 E CA 1.276 57.714 56.400 0.062 0.000 0.804 29 E CB -0.198 29.526 29.700 0.040 0.000 0.745 29 E HN 0.422 nan 8.360 nan 0.000 0.458 30 A N 1.044 123.946 122.820 0.137 0.000 1.865 30 A HA -0.198 4.118 4.320 -0.007 0.000 0.217 30 A C 2.109 179.877 177.584 0.306 0.000 1.191 30 A CA 1.330 53.526 52.037 0.264 0.000 0.623 30 A CB -0.554 18.598 19.000 0.252 0.000 0.826 30 A HN 0.148 nan 8.150 nan 0.000 0.444 31 I N -0.150 120.515 120.570 0.158 0.000 2.226 31 I HA -0.183 3.983 4.170 -0.007 0.000 0.245 31 I C 2.452 178.671 176.117 0.170 0.000 1.100 31 I CA 1.924 63.294 61.300 0.116 0.000 1.374 31 I CB -1.337 36.684 38.000 0.035 0.000 1.057 31 I HN 0.424 nan 8.210 nan 0.000 0.413 32 E N 1.396 121.674 120.200 0.130 0.000 2.110 32 E HA -0.235 4.111 4.350 -0.007 0.000 0.193 32 E C 2.091 178.770 176.600 0.132 0.000 0.988 32 E CA 1.150 57.615 56.400 0.107 0.000 0.804 32 E CB -0.494 29.247 29.700 0.068 0.000 0.745 32 E HN 0.325 nan 8.360 nan 0.000 0.458 33 L N -0.235 121.099 121.223 0.185 0.000 2.046 33 L HA -0.056 4.279 4.340 -0.007 0.000 0.208 33 L C 2.191 179.230 176.870 0.283 0.000 1.077 33 L CA 1.784 56.751 54.840 0.212 0.000 0.747 33 L CB -0.818 41.383 42.059 0.237 0.000 0.896 33 L HN 0.265 nan 8.230 nan 0.000 0.432 34 F N 0.468 120.549 119.950 0.218 0.000 2.095 34 F HA -0.249 4.273 4.527 -0.008 0.000 0.298 34 F C 2.578 178.383 175.800 0.009 0.000 1.104 34 F CA 1.891 59.918 58.000 0.046 0.000 1.232 34 F CB -0.265 38.599 39.000 -0.227 0.000 0.987 34 F HN 0.010 nan 8.300 nan 0.000 0.475 35 R N -0.429 120.124 120.500 0.088 0.000 2.081 35 R HA -0.188 4.148 4.340 -0.007 0.000 0.235 35 R C 2.338 178.591 176.300 -0.078 0.000 1.131 35 R CA 1.545 57.635 56.100 -0.017 0.000 0.960 35 R CB -0.453 29.884 30.300 0.062 0.000 0.856 35 R HN 0.150 nan 8.270 nan 0.000 0.436 36 R N 1.129 121.616 120.500 -0.021 0.000 2.081 36 R HA -0.053 4.283 4.340 -0.007 0.000 0.235 36 R C 2.013 178.278 176.300 -0.058 0.000 1.131 36 R CA 1.798 57.882 56.100 -0.026 0.000 0.960 36 R CB -0.653 29.651 30.300 0.007 0.000 0.856 36 R HN 0.227 nan 8.270 nan 0.000 0.436 37 A N 1.051 123.835 122.820 -0.060 0.000 1.883 37 A HA -0.157 4.159 4.320 -0.007 0.000 0.217 37 A C 1.951 179.420 177.584 -0.191 0.000 1.186 37 A CA 1.653 53.648 52.037 -0.070 0.000 0.624 37 A CB -0.472 18.522 19.000 -0.009 0.000 0.822 37 A HN 0.229 nan 8.150 nan 0.000 0.444 38 K N -0.155 120.041 120.400 -0.339 0.000 2.057 38 K HA -0.155 4.161 4.320 -0.007 0.000 0.207 38 K C 1.872 178.316 176.600 -0.260 0.000 1.049 38 K CA 1.562 57.632 56.287 -0.362 0.000 0.931 38 K CB -0.399 31.837 32.500 -0.441 0.000 0.714 38 K HN 0.693 nan 8.250 nan 0.000 0.440 39 E N 0.528 120.619 120.200 -0.182 0.000 2.070 39 E HA -0.182 4.163 4.350 -0.007 0.000 0.197 39 E C 2.122 178.634 176.600 -0.146 0.000 1.004 39 E CA 1.229 57.549 56.400 -0.133 0.000 0.805 39 E CB -0.200 29.452 29.700 -0.080 0.000 0.744 39 E HN 0.241 nan 8.360 nan 0.000 0.451 40 I N 1.063 121.556 120.570 -0.128 0.000 2.361 40 I HA -0.273 3.893 4.170 -0.007 0.000 0.251 40 I C 2.665 178.621 176.117 -0.268 0.000 1.133 40 I CA 1.172 62.416 61.300 -0.094 0.000 1.413 40 I CB -0.281 37.731 38.000 0.021 0.000 1.073 40 I HN 0.131 nan 8.210 nan 0.000 0.424 41 S N 0.948 116.311 115.700 -0.561 0.000 2.382 41 S HA -0.182 4.284 4.470 -0.007 0.000 0.228 41 S C 2.140 176.334 174.600 -0.677 0.000 1.027 41 S CA 0.780 58.233 58.200 -1.246 0.000 0.991 41 S CB -0.421 62.141 63.200 -1.064 0.000 0.823 41 S HN 0.373 nan 8.310 nan 0.000 0.469 42 R N 1.757 122.031 120.500 -0.376 0.000 2.070 42 R HA -0.118 4.217 4.340 -0.007 0.000 0.233 42 R C 2.727 178.934 176.300 -0.155 0.000 1.137 42 R CA 1.808 57.774 56.100 -0.223 0.000 0.945 42 R CB -0.494 29.711 30.300 -0.159 0.000 0.845 42 R HN 0.876 nan 8.270 nan 0.000 0.430 43 E N 1.104 121.229 120.200 -0.125 0.000 2.085 43 E HA -0.221 4.125 4.350 -0.007 0.000 0.194 43 E C 1.442 178.024 176.600 -0.031 0.000 0.994 43 E CA 1.358 57.722 56.400 -0.060 0.000 0.801 43 E CB -0.114 29.566 29.700 -0.032 0.000 0.743 43 E HN 0.233 nan 8.360 nan 0.000 0.453 44 K N -0.289 120.097 120.400 -0.024 0.000 2.356 44 K HA 0.118 4.434 4.320 -0.007 0.000 0.195 44 K C 0.699 177.356 176.600 0.096 0.000 1.037 44 K CA 0.475 56.816 56.287 0.089 0.000 1.014 44 K CB 0.699 33.366 32.500 0.279 0.000 0.815 44 K HN 0.355 nan 8.250 nan 0.000 0.507 45 G N 2.408 111.192 108.800 -0.026 0.000 2.248 45 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.252 45 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.252 45 G C -0.207 174.737 174.900 0.074 0.000 1.085 45 G CA 0.204 45.300 45.100 -0.007 0.000 0.845 45 G HN 0.330 nan 8.290 nan 0.000 0.494 46 F N -1.969 117.962 119.950 -0.031 0.000 2.654 46 F HA 0.876 5.399 4.527 -0.008 0.000 0.334 46 F C -0.104 175.675 175.800 -0.034 0.000 1.078 46 F CA -1.870 56.112 58.000 -0.031 0.000 0.986 46 F CB 1.064 40.044 39.000 -0.035 0.000 1.362 46 F HN 0.070 nan 8.300 nan 0.000 0.498 47 Q N 1.794 121.691 119.800 0.161 0.000 2.314 47 Q HA 0.479 4.815 4.340 -0.007 0.000 0.259 47 Q C -1.321 174.792 176.000 0.189 0.000 0.951 47 Q CA -0.949 54.883 55.803 0.049 0.000 0.909 47 Q CB 2.305 31.076 28.738 0.055 0.000 1.236 47 Q HN 0.677 nan 8.270 nan 0.000 0.444 48 L N 2.478 123.730 121.223 0.048 0.000 2.283 48 L HA 0.436 4.772 4.340 -0.007 0.000 0.287 48 L C -0.732 176.190 176.870 0.085 0.000 1.073 48 L CA 0.162 55.079 54.840 0.129 0.000 0.822 48 L CB 0.593 42.653 42.059 0.002 0.000 1.186 48 L HN 0.700 nan 8.230 nan 0.000 0.436 49 A N 5.993 128.883 122.820 0.117 0.000 2.540 49 A HA 0.543 4.859 4.320 -0.007 0.000 0.340 49 A C -0.454 177.206 177.584 0.127 0.000 1.424 49 A CA -0.565 51.533 52.037 0.101 0.000 0.940 49 A CB 0.035 19.084 19.000 0.082 0.000 1.149 49 A HN 0.488 nan 8.150 nan 0.000 0.505 50 V N 3.970 123.978 119.914 0.157 0.000 2.521 50 V HA 0.123 4.238 4.120 -0.007 0.000 0.286 50 V C 0.257 176.430 176.094 0.131 0.000 1.034 50 V CA 0.528 62.942 62.300 0.191 0.000 1.045 50 V CB 0.551 32.514 31.823 0.233 0.000 0.974 50 V HN 0.680 nan 8.190 nan 0.000 0.480 51 I N 4.482 125.132 120.570 0.133 0.000 2.354 51 I HA 0.749 4.915 4.170 -0.007 0.000 0.292 51 I C 0.678 176.854 176.117 0.097 0.000 0.989 51 I CA 0.170 61.531 61.300 0.102 0.000 1.188 51 I CB 1.686 39.745 38.000 0.100 0.000 1.342 51 I HN 0.766 nan 8.210 nan 0.000 0.457 52 G N 6.156 114.999 108.800 0.071 0.000 2.687 52 G HA2 0.720 4.676 3.960 -0.007 0.000 0.291 52 G HA3 0.720 4.676 3.960 -0.007 0.000 0.291 52 G C -1.400 173.531 174.900 0.051 0.000 1.420 52 G CA -0.569 44.568 45.100 0.061 0.000 0.796 52 G HN 0.403 nan 8.290 nan 0.000 0.485 53 I N 0.659 121.257 120.570 0.046 0.000 2.389 53 I HA 0.386 4.551 4.170 -0.007 0.000 0.288 53 I C -0.734 175.399 176.117 0.026 0.000 0.999 53 I CA -0.510 60.814 61.300 0.040 0.000 1.129 53 I CB 1.844 39.871 38.000 0.045 0.000 1.288 53 I HN 0.058 nan 8.210 nan 0.000 0.444 54 L N 7.576 128.811 121.223 0.020 0.000 2.294 54 L HA 0.389 4.725 4.340 -0.007 0.000 0.283 54 L C -0.002 176.877 176.870 0.013 0.000 1.015 54 L CA -0.975 53.870 54.840 0.010 0.000 0.831 54 L CB 0.942 43.001 42.059 0.000 0.000 1.217 54 L HN 0.542 nan 8.230 nan 0.000 0.420 55 K N 3.062 123.470 120.400 0.013 0.000 3.311 55 K HA -0.261 4.055 4.320 -0.007 0.000 0.270 55 K C 0.969 177.581 176.600 0.021 0.000 0.927 55 K CA 0.869 57.165 56.287 0.015 0.000 0.706 55 K CB -1.708 30.799 32.500 0.012 0.000 1.418 55 K HN 1.166 nan 8.250 nan 0.000 0.459 56 G N -0.818 107.996 108.800 0.024 0.000 2.199 56 G HA2 -0.353 3.603 3.960 -0.007 0.000 0.254 56 G HA3 -0.353 3.603 3.960 -0.007 0.000 0.254 56 G C -0.010 174.911 174.900 0.034 0.000 0.982 56 G CA 0.666 45.784 45.100 0.029 0.000 0.632 56 G HN 0.396 nan 8.290 nan 0.000 0.529 57 K N 0.299 120.717 120.400 0.031 0.000 2.183 57 K HA 0.593 4.908 4.320 -0.007 0.000 0.274 57 K C 0.207 176.830 176.600 0.038 0.000 1.009 57 K CA -0.698 55.609 56.287 0.034 0.000 0.888 57 K CB 1.469 33.985 32.500 0.027 0.000 1.078 57 K HN 0.233 nan 8.250 nan 0.000 0.459 58 I N 3.336 123.934 120.570 0.047 0.000 2.396 58 I HA 0.063 4.229 4.170 -0.007 0.000 0.289 58 I C -0.397 175.747 176.117 0.046 0.000 1.056 58 I CA -0.482 60.851 61.300 0.054 0.000 1.365 58 I CB 0.955 38.997 38.000 0.070 0.000 1.407 58 I HN 0.164 nan 8.210 nan 0.000 0.509 59 V N 6.527 126.467 119.914 0.043 0.000 2.444 59 V HA 0.575 4.691 4.120 -0.007 0.000 0.294 59 V C 0.143 176.265 176.094 0.046 0.000 1.022 59 V CA -0.629 61.693 62.300 0.036 0.000 0.850 59 V CB 1.590 33.427 31.823 0.023 0.000 0.992 59 V HN 0.801 nan 8.190 nan 0.000 0.426 60 A N 4.133 126.980 122.820 0.045 0.000 2.256 60 A HA 0.902 5.218 4.320 -0.007 0.000 0.317 60 A C 0.555 178.171 177.584 0.052 0.000 1.318 60 A CA 0.325 52.394 52.037 0.053 0.000 0.894 60 A CB 0.282 19.310 19.000 0.047 0.000 1.165 60 A HN 1.981 nan 8.150 nan 0.000 0.525 64 E N 0.654 120.683 120.200 -0.286 0.000 2.077 64 E HA -0.204 4.142 4.350 -0.007 0.000 0.193 64 E C 1.551 177.964 176.600 -0.311 0.000 0.989 64 E CA 1.609 57.710 56.400 -0.498 0.000 0.800 64 E CB -0.220 29.401 29.700 -0.131 0.000 0.746 64 E HN 0.696 nan 8.360 nan 0.000 0.452 65 E N 0.146 120.245 120.200 -0.167 0.000 2.058 65 E HA -0.237 4.109 4.350 -0.007 0.000 0.194 65 E C 2.003 178.523 176.600 -0.133 0.000 0.997 65 E CA 1.439 57.768 56.400 -0.119 0.000 0.801 65 E CB 0.053 29.711 29.700 -0.069 0.000 0.746 65 E HN 0.345 nan 8.360 nan 0.000 0.450 66 E N 0.135 120.248 120.200 -0.145 0.000 2.077 66 E HA -0.203 4.143 4.350 -0.007 0.000 0.193 66 E C 2.106 178.603 176.600 -0.172 0.000 0.989 66 E CA 0.725 57.047 56.400 -0.130 0.000 0.800 66 E CB -0.044 29.591 29.700 -0.108 0.000 0.746 66 E HN 0.132 nan 8.360 nan 0.000 0.452 67 L N 1.566 122.619 121.223 -0.283 0.000 2.046 67 L HA -0.193 4.143 4.340 -0.007 0.000 0.208 67 L C 2.010 178.748 176.870 -0.220 0.000 1.077 67 L CA 1.768 56.417 54.840 -0.319 0.000 0.747 67 L CB -0.241 41.457 42.059 -0.603 0.000 0.896 67 L HN 0.036 nan 8.230 nan 0.000 0.432 68 E N 0.454 120.529 120.200 -0.207 0.000 2.085 68 E HA -0.142 4.204 4.350 -0.007 0.000 0.194 68 E C 1.247 177.792 176.600 -0.091 0.000 0.994 68 E CA 0.926 57.248 56.400 -0.130 0.000 0.801 68 E CB -0.527 29.107 29.700 -0.110 0.000 0.743 68 E HN 0.605 nan 8.360 nan 0.000 0.453 73 E N 1.609 121.803 120.200 -0.010 0.000 2.285 73 E HA 0.216 4.562 4.350 -0.007 0.000 0.194 73 E C 0.519 177.125 176.600 0.010 0.000 0.997 73 E CA 0.801 57.201 56.400 -0.001 0.000 0.845 73 E CB 0.457 30.155 29.700 -0.004 0.000 0.782 73 E HN 0.540 nan 8.360 nan 0.000 0.491 74 G N 0.561 109.367 108.800 0.011 0.000 2.692 74 G HA2 0.132 4.088 3.960 -0.007 0.000 0.686 74 G HA3 0.132 4.088 3.960 -0.007 0.000 0.686 74 G C -0.862 174.065 174.900 0.045 0.000 1.243 74 G CA -0.639 44.482 45.100 0.035 0.000 0.782 74 G HN 0.473 nan 8.290 nan 0.000 0.625 75 A N 1.220 124.097 122.820 0.096 0.000 2.547 75 A HA 0.712 5.027 4.320 -0.007 0.000 0.297 75 A C -0.574 177.142 177.584 0.219 0.000 1.056 75 A CA -0.333 51.773 52.037 0.115 0.000 0.688 75 A CB 1.489 20.531 19.000 0.069 0.000 1.282 75 A HN 0.877 nan 8.150 nan 0.000 0.400 76 D N 1.489 121.969 120.400 0.133 0.000 2.423 76 D HA 0.187 4.823 4.640 -0.007 0.000 0.238 76 D C 0.157 176.538 176.300 0.135 0.000 1.142 76 D CA 0.580 54.632 54.000 0.087 0.000 0.884 76 D CB 0.841 41.665 40.800 0.039 0.000 1.199 76 D HN 0.490 nan 8.370 nan 0.000 0.438 77 K N 1.275 121.670 120.400 -0.009 0.000 2.297 77 K HA 0.355 4.671 4.320 -0.007 0.000 0.286 77 K C -0.930 175.673 176.600 0.005 0.000 1.053 77 K CA -0.575 55.707 56.287 -0.009 0.000 0.940 77 K CB 0.484 32.848 32.500 -0.228 0.000 1.019 77 K HN 0.284 nan 8.250 nan 0.000 0.475 78 V N 1.282 121.219 119.914 0.038 0.000 2.577 78 V HA 0.694 4.809 4.120 -0.007 0.000 0.303 78 V C 0.151 176.250 176.094 0.008 0.000 1.042 78 V CA -0.765 61.542 62.300 0.012 0.000 0.872 78 V CB 1.315 33.147 31.823 0.015 0.000 0.998 78 V HN 0.830 nan 8.190 nan 0.000 0.423 79 G N 2.666 111.456 108.800 -0.017 0.000 2.531 79 G HA2 0.434 4.390 3.960 -0.007 0.000 0.281 79 G HA3 0.434 4.390 3.960 -0.007 0.000 0.281 79 G C 0.693 175.545 174.900 -0.080 0.000 1.382 79 G CA 0.286 45.368 45.100 -0.030 0.000 1.045 79 G HN 0.824 nan 8.290 nan 0.000 0.533 80 T N 0.094 114.569 114.554 -0.132 0.000 2.665 80 T HA -0.214 4.132 4.350 -0.007 0.000 0.268 80 T C 2.412 176.930 174.700 -0.303 0.000 1.035 80 T CA 1.946 63.861 62.100 -0.309 0.000 1.151 80 T CB -0.219 68.418 68.868 -0.384 0.000 0.862 80 T HN 0.636 nan 8.240 nan 0.000 0.438 81 R N 1.265 121.648 120.500 -0.194 0.000 2.235 81 R HA 0.074 4.410 4.340 -0.007 0.000 0.213 81 R C 1.628 177.859 176.300 -0.116 0.000 1.059 81 R CA 1.171 57.177 56.100 -0.157 0.000 0.997 81 R CB -0.172 30.065 30.300 -0.106 0.000 0.884 81 R HN 0.281 nan 8.270 nan 0.000 0.462 82 E N 0.897 121.040 120.200 -0.096 0.000 2.442 82 E HA 0.110 4.456 4.350 -0.007 0.000 0.195 82 E C 1.554 178.122 176.600 -0.052 0.000 1.030 82 E CA 0.312 56.675 56.400 -0.062 0.000 0.869 82 E CB 0.034 29.708 29.700 -0.042 0.000 0.857 82 E HN 0.345 nan 8.360 nan 0.000 0.505 83 I N 1.486 122.013 120.570 -0.073 0.000 2.151 83 I HA -0.235 3.931 4.170 -0.007 0.000 0.243 83 I C -0.764 175.338 176.117 -0.025 0.000 1.080 83 I CA 1.187 62.465 61.300 -0.037 0.000 1.339 83 I CB -1.365 36.614 38.000 -0.035 0.000 1.039 83 I HN 0.123 nan 8.210 nan 0.000 0.409 84 P HA -0.190 nan 4.420 nan 0.000 0.215 84 P C 1.880 179.161 177.300 -0.032 0.000 1.157 84 P CA 1.446 64.525 63.100 -0.035 0.000 0.868 84 P CB -0.006 31.664 31.700 -0.049 0.000 0.788 85 I N 0.020 120.570 120.570 -0.033 0.000 2.252 85 I HA -0.162 4.003 4.170 -0.007 0.000 0.245 85 I C 2.052 178.160 176.117 -0.014 0.000 1.102 85 I CA 1.134 62.418 61.300 -0.027 0.000 1.385 85 I CB -0.843 37.140 38.000 -0.028 0.000 1.064 85 I HN -0.199 nan 8.210 nan 0.000 0.414 86 V N -2.276 117.633 119.914 -0.008 0.000 2.427 86 V HA -0.157 3.959 4.120 -0.007 0.000 0.248 86 V C 2.286 178.386 176.094 0.011 0.000 1.051 86 V CA 1.799 64.102 62.300 0.005 0.000 1.048 86 V CB -1.491 30.340 31.823 0.013 0.000 0.666 86 V HN 0.227 nan 8.190 nan 0.000 0.456 87 V N 1.245 121.166 119.914 0.011 0.000 2.307 87 V HA -0.151 3.965 4.120 -0.007 0.000 0.245 87 V C 3.151 179.256 176.094 0.019 0.000 1.045 87 V CA 2.311 64.624 62.300 0.021 0.000 1.024 87 V CB -1.324 30.514 31.823 0.025 0.000 0.651 87 V HN 0.651 nan 8.190 nan 0.000 0.449 88 A N -0.572 122.248 122.820 -0.000 0.000 1.933 88 A HA -0.216 4.100 4.320 -0.007 0.000 0.218 88 A C 2.098 179.684 177.584 0.004 0.000 1.175 88 A CA 1.755 53.787 52.037 -0.008 0.000 0.628 88 A CB -0.397 18.578 19.000 -0.042 0.000 0.814 88 A HN 0.637 nan 8.150 nan 0.000 0.444 89 E N -1.430 118.771 120.200 0.002 0.000 2.478 89 E HA 0.233 4.578 4.350 -0.007 0.000 0.194 89 E C 0.897 177.505 176.600 0.012 0.000 1.045 89 E CA 0.220 56.623 56.400 0.005 0.000 0.868 89 E CB -0.092 29.608 29.700 0.000 0.000 0.885 89 E HN 0.723 nan 8.360 nan 0.000 0.505 90 G N 2.686 111.496 108.800 0.017 0.000 2.272 90 G HA2 -0.298 3.658 3.960 -0.007 0.000 0.280 90 G HA3 -0.298 3.658 3.960 -0.007 0.000 0.280 90 G C -0.113 174.797 174.900 0.017 0.000 1.067 90 G CA 0.346 45.458 45.100 0.020 0.000 0.902 90 G HN 0.097 nan 8.290 nan 0.000 0.500 91 K N -0.204 120.207 120.400 0.017 0.000 2.098 91 K HA 0.321 4.637 4.320 -0.007 0.000 0.258 91 K C 0.308 176.921 176.600 0.023 0.000 0.973 91 K CA -1.013 55.285 56.287 0.019 0.000 0.898 91 K CB 0.597 33.108 32.500 0.018 0.000 1.057 91 K HN 0.139 nan 8.250 nan 0.000 0.447 92 N N 0.805 119.519 118.700 0.023 0.000 2.492 92 N HA 0.202 4.938 4.740 -0.007 0.000 0.260 92 N C -0.906 174.630 175.510 0.042 0.000 1.215 92 N CA 0.220 53.286 53.050 0.027 0.000 0.923 92 N CB 1.011 39.511 38.487 0.022 0.000 1.092 92 N HN 0.627 nan 8.380 nan 0.000 0.448 93 A N 0.318 123.167 122.820 0.049 0.000 2.547 93 A HA 0.748 5.064 4.320 -0.007 0.000 0.297 93 A C -1.135 176.500 177.584 0.085 0.000 1.056 93 A CA -0.776 51.305 52.037 0.073 0.000 0.688 93 A CB 1.121 20.156 19.000 0.058 0.000 1.282 93 A HN 0.632 nan 8.150 nan 0.000 0.400 94 A N 1.626 124.526 122.820 0.133 0.000 2.276 94 A HA 0.723 5.038 4.320 -0.007 0.000 0.316 94 A C 0.541 178.211 177.584 0.144 0.000 1.229 94 A CA 0.206 52.324 52.037 0.134 0.000 0.851 94 A CB -0.027 19.052 19.000 0.131 0.000 1.165 94 A HN 1.707 nan 8.150 nan 0.000 0.513 95 T N 0.652 115.277 114.554 0.119 0.000 2.910 95 T HA 0.540 4.886 4.350 -0.007 0.000 0.293 95 T C 0.683 175.443 174.700 0.101 0.000 1.015 95 T CA 0.144 62.306 62.100 0.102 0.000 1.094 95 T CB 0.824 69.752 68.868 0.100 0.000 0.968 95 T HN 0.941 nan 8.240 nan 0.000 0.521 96 T N -0.364 114.236 114.554 0.076 0.000 2.867 96 T HA 0.322 4.668 4.350 -0.007 0.000 0.286 96 T C 1.587 176.319 174.700 0.053 0.000 1.022 96 T CA -0.593 61.542 62.100 0.058 0.000 0.933 96 T CB 0.250 69.140 68.868 0.037 0.000 1.280 96 T HN 0.307 nan 8.240 nan 0.000 0.566 97 V N 1.516 121.450 119.914 0.035 0.000 2.343 97 V HA -0.187 3.929 4.120 -0.007 0.000 0.247 97 V C 3.221 179.346 176.094 0.051 0.000 1.051 97 V CA 2.478 64.799 62.300 0.035 0.000 1.036 97 V CB -1.429 30.401 31.823 0.012 0.000 0.654 97 V HN 1.087 nan 8.190 nan 0.000 0.451 98 S N 1.457 117.183 115.700 0.043 0.000 2.353 98 S HA -0.238 4.227 4.470 -0.007 0.000 0.222 98 S C 2.138 176.794 174.600 0.093 0.000 1.035 98 S CA 1.619 59.851 58.200 0.055 0.000 1.025 98 S CB -0.816 62.395 63.200 0.018 0.000 0.902 98 S HN 0.601 nan 8.310 nan 0.000 0.440 99 A N 1.639 124.500 122.820 0.069 0.000 1.933 99 A HA -0.009 4.307 4.320 -0.007 0.000 0.218 99 A C 2.432 180.117 177.584 0.169 0.000 1.175 99 A CA 2.027 54.125 52.037 0.102 0.000 0.628 99 A CB -1.597 17.439 19.000 0.059 0.000 0.814 99 A HN 0.606 nan 8.150 nan 0.000 0.444 100 T N 0.267 114.896 114.554 0.124 0.000 2.777 100 T HA -0.060 4.286 4.350 -0.007 0.000 0.266 100 T C 1.809 176.575 174.700 0.111 0.000 1.040 100 T CA 1.445 63.613 62.100 0.113 0.000 1.141 100 T CB -0.364 68.558 68.868 0.090 0.000 0.868 100 T HN 0.419 nan 8.240 nan 0.000 0.444 101 I N 0.300 120.936 120.570 0.110 0.000 2.179 101 I HA -0.121 4.044 4.170 -0.007 0.000 0.242 101 I C 2.138 178.328 176.117 0.121 0.000 1.088 101 I CA 1.279 62.636 61.300 0.095 0.000 1.357 101 I CB -0.378 37.673 38.000 0.086 0.000 1.051 101 I HN 0.144 nan 8.210 nan 0.000 0.409 102 F N 1.694 121.661 119.950 0.027 0.000 2.065 102 F HA -0.268 4.256 4.527 -0.005 0.000 0.298 102 F C 2.235 178.055 175.800 0.033 0.000 1.112 102 F CA 1.871 59.888 58.000 0.029 0.000 1.212 102 F CB -0.291 38.724 39.000 0.026 0.000 0.975 102 F HN -0.121 nan 8.300 nan 0.000 0.476 103 L N -0.778 120.554 121.223 0.181 0.000 2.056 103 L HA -0.206 4.130 4.340 -0.007 0.000 0.207 103 L C 2.544 179.410 176.870 -0.007 0.000 1.078 103 L CA 1.303 56.184 54.840 0.069 0.000 0.749 103 L CB -0.962 41.191 42.059 0.157 0.000 0.901 103 L HN 0.077 nan 8.230 nan 0.000 0.433 104 S N -0.194 115.519 115.700 0.020 0.000 2.374 104 S HA -0.259 4.207 4.470 -0.007 0.000 0.227 104 S C 2.055 176.638 174.600 -0.028 0.000 1.037 104 S CA 1.594 59.798 58.200 0.006 0.000 1.024 104 S CB -0.316 62.897 63.200 0.021 0.000 0.861 104 S HN 0.281 nan 8.310 nan 0.000 0.456 105 R N 1.491 121.956 120.500 -0.058 0.000 2.152 105 R HA 0.061 4.397 4.340 -0.007 0.000 0.232 105 R C 1.878 178.108 176.300 -0.117 0.000 1.117 105 R CA 1.360 57.411 56.100 -0.081 0.000 0.981 105 R CB -0.211 30.025 30.300 -0.107 0.000 0.870 105 R HN 0.273 nan 8.270 nan 0.000 0.451 106 R N -0.165 120.241 120.500 -0.158 0.000 2.297 106 R HA 0.182 4.517 4.340 -0.007 0.000 0.197 106 R C 1.169 177.425 176.300 -0.073 0.000 0.943 106 R CA 0.984 57.004 56.100 -0.134 0.000 1.038 106 R CB 0.158 30.354 30.300 -0.175 0.000 0.957 106 R HN 0.433 nan 8.270 nan 0.000 0.484 107 I N -5.074 115.466 120.570 -0.050 0.000 4.050 107 I HA 0.478 4.644 4.170 -0.007 0.000 0.327 107 I C 0.533 176.636 176.117 -0.023 0.000 1.473 107 I CA 0.020 61.301 61.300 -0.031 0.000 1.124 107 I CB 1.113 39.108 38.000 -0.009 0.000 1.129 107 I HN 0.116 nan 8.210 nan 0.000 0.428 108 G N 2.468 111.253 108.800 -0.025 0.000 2.132 108 G HA2 -0.217 3.738 3.960 -0.007 0.000 0.234 108 G HA3 -0.217 3.738 3.960 -0.007 0.000 0.234 108 G C -0.074 174.828 174.900 0.003 0.000 0.989 108 G CA 0.010 45.104 45.100 -0.011 0.000 0.676 108 G HN 0.459 nan 8.290 nan 0.000 0.522 109 I N 0.731 121.302 120.570 0.002 0.000 2.325 109 I HA 0.295 4.461 4.170 -0.007 0.000 0.291 109 I C 1.256 177.373 176.117 -0.000 0.000 1.019 109 I CA -0.343 60.959 61.300 0.004 0.000 1.302 109 I CB 1.158 39.163 38.000 0.010 0.000 1.401 109 I HN 0.189 nan 8.210 nan 0.000 0.485 110 E N 4.105 124.297 120.200 -0.013 0.000 2.340 110 E HA 0.115 4.461 4.350 -0.007 0.000 0.198 110 E C -0.262 176.257 176.600 -0.135 0.000 0.961 110 E CA 0.341 56.723 56.400 -0.030 0.000 0.905 110 E CB 0.831 30.539 29.700 0.012 0.000 0.884 110 E HN 0.351 nan 8.360 nan 0.000 0.491 111 V N 2.226 122.058 119.914 -0.136 0.000 2.435 111 V HA 0.281 4.397 4.120 -0.007 0.000 0.290 111 V C -0.185 175.844 176.094 -0.109 0.000 1.030 111 V CA -0.628 61.569 62.300 -0.171 0.000 0.881 111 V CB 1.768 33.464 31.823 -0.213 0.000 0.983 111 V HN -0.136 nan 8.190 nan 0.000 0.445 112 V N 4.987 124.843 119.914 -0.097 0.000 2.735 112 V HA 0.606 4.722 4.120 -0.007 0.000 0.310 112 V C -0.486 175.573 176.094 -0.059 0.000 1.061 112 V CA -0.731 61.539 62.300 -0.050 0.000 0.913 112 V CB 2.301 34.114 31.823 -0.017 0.000 1.005 112 V HN 0.605 nan 8.190 nan 0.000 0.428 113 V N 3.240 123.133 119.914 -0.034 0.000 2.680 113 V HA 0.893 5.009 4.120 -0.007 0.000 0.309 113 V C -0.228 175.859 176.094 -0.011 0.000 1.052 113 V CA 0.319 62.597 62.300 -0.037 0.000 0.908 113 V CB 2.310 34.105 31.823 -0.046 0.000 1.001 113 V HN 1.107 nan 8.190 nan 0.000 0.431 114 T N 2.703 117.246 114.554 -0.019 0.000 2.681 114 T HA 0.595 4.941 4.350 -0.007 0.000 0.296 114 T C 0.700 175.401 174.700 0.002 0.000 1.157 114 T CA 0.351 62.444 62.100 -0.012 0.000 1.025 114 T CB 1.341 70.201 68.868 -0.013 0.000 1.441 114 T HN 0.871 nan 8.240 nan 0.000 0.504 115 G N -0.183 108.642 108.800 0.042 0.000 2.557 115 G HA2 0.534 4.490 3.960 -0.007 0.000 0.213 115 G HA3 0.534 4.490 3.960 -0.007 0.000 0.213 115 G C 0.586 175.618 174.900 0.220 0.000 1.221 115 G CA 0.521 45.719 45.100 0.163 0.000 0.832 115 G HN 1.074 nan 8.290 nan 0.000 0.556 116 G N -0.632 108.199 108.800 0.051 0.000 2.706 116 G HA2 0.515 4.471 3.960 -0.007 0.000 0.297 116 G HA3 0.515 4.471 3.960 -0.007 0.000 0.297 116 G C -0.377 174.368 174.900 -0.257 0.000 1.403 116 G CA 0.268 45.248 45.100 -0.201 0.000 0.954 116 G HN 0.549 nan 8.290 nan 0.000 0.500 117 T N -0.734 113.716 114.554 -0.174 0.000 2.828 117 T HA 0.634 4.979 4.350 -0.007 0.000 0.290 117 T C 1.130 175.731 174.700 -0.166 0.000 1.019 117 T CA 0.281 62.307 62.100 -0.123 0.000 1.031 117 T CB 1.334 70.173 68.868 -0.048 0.000 1.001 117 T HN 0.968 nan 8.240 nan 0.000 0.531 118 G N -0.858 107.874 108.800 -0.112 0.000 2.588 118 G HA2 0.596 4.552 3.960 -0.007 0.000 0.278 118 G HA3 0.596 4.552 3.960 -0.007 0.000 0.278 118 G C 0.210 175.048 174.900 -0.103 0.000 1.307 118 G CA -0.369 44.662 45.100 -0.115 0.000 1.016 118 G HN 1.249 nan 8.290 nan 0.000 0.503 119 G N -2.533 106.182 108.800 -0.140 0.000 2.510 119 G HA2 0.446 4.402 3.960 -0.007 0.000 0.277 119 G HA3 0.446 4.402 3.960 -0.007 0.000 0.277 119 G C -1.478 173.353 174.900 -0.115 0.000 1.223 119 G CA -0.144 44.891 45.100 -0.108 0.000 0.887 119 G HN 0.945 nan 8.290 nan 0.000 0.485 120 V N 2.227 122.092 119.914 -0.082 0.000 2.461 120 V HA 0.354 4.469 4.120 -0.007 0.000 0.275 120 V C 0.084 176.131 176.094 -0.080 0.000 1.047 120 V CA -0.578 61.710 62.300 -0.020 0.000 0.955 120 V CB 0.717 32.547 31.823 0.011 0.000 0.988 120 V HN 0.546 nan 8.190 nan 0.000 0.471 121 H N 4.529 123.609 119.070 0.016 0.000 2.547 121 H HA 0.269 4.820 4.556 -0.007 0.000 0.362 121 H C -2.243 173.102 175.328 0.028 0.000 1.181 121 H CA -1.817 54.245 56.048 0.023 0.000 1.376 121 H CB 1.228 31.000 29.762 0.016 0.000 1.488 121 H HN 0.402 nan 8.280 nan 0.000 0.583 122 P HA -0.081 nan 4.420 nan 0.000 0.263 122 P C 0.923 178.277 177.300 0.091 0.000 1.175 122 P CA 1.554 64.717 63.100 0.104 0.000 0.761 122 P CB 0.309 32.068 31.700 0.098 0.000 0.794 123 G N 2.822 111.660 108.800 0.063 0.000 2.258 123 G HA2 -0.336 3.620 3.960 -0.007 0.000 0.233 123 G HA3 -0.336 3.620 3.960 -0.007 0.000 0.233 123 G C 0.754 175.680 174.900 0.043 0.000 1.006 123 G CA 0.211 45.339 45.100 0.046 0.000 0.620 123 G HN 0.562 nan 8.290 nan 0.000 0.511 124 R N -1.779 118.756 120.500 0.058 0.000 3.977 124 R HA -0.248 4.088 4.340 -0.007 0.000 0.428 124 R C 1.531 177.855 176.300 0.041 0.000 1.079 124 R CA 1.474 57.603 56.100 0.048 0.000 1.269 124 R CB -2.358 27.962 30.300 0.033 0.000 1.856 124 R HN 0.736 nan 8.270 nan 0.000 0.551 125 V N -0.067 119.870 119.914 0.037 0.000 2.685 125 V HA 0.001 4.117 4.120 -0.007 0.000 0.244 125 V C 0.903 177.012 176.094 0.024 0.000 1.054 125 V CA 1.222 63.535 62.300 0.021 0.000 1.076 125 V CB -0.050 31.776 31.823 0.006 0.000 0.725 125 V HN 0.161 nan 8.190 nan 0.000 0.467 126 D N 1.364 121.786 120.400 0.038 0.000 2.347 126 D HA 0.344 4.980 4.640 -0.007 0.000 0.235 126 D C -0.866 175.534 176.300 0.167 0.000 1.149 126 D CA 0.284 54.302 54.000 0.030 0.000 0.850 126 D CB 1.163 41.904 40.800 -0.099 0.000 1.061 126 D HN 0.053 nan 8.370 nan 0.000 0.487 127 V N 3.050 123.035 119.914 0.117 0.000 2.577 127 V HA 0.247 4.363 4.120 -0.007 0.000 0.303 127 V C 0.424 176.574 176.094 0.094 0.000 1.042 127 V CA -1.062 61.309 62.300 0.118 0.000 0.872 127 V CB 1.684 33.540 31.823 0.054 0.000 0.998 127 V HN 0.568 nan 8.190 nan 0.000 0.423 128 S N 2.796 118.557 115.700 0.101 0.000 2.560 128 S HA 0.039 4.504 4.470 -0.007 0.000 0.284 128 S C 1.224 175.840 174.600 0.027 0.000 1.327 128 S CA 0.046 58.286 58.200 0.066 0.000 1.055 128 S CB 0.774 64.000 63.200 0.043 0.000 0.868 128 S HN 0.804 nan 8.310 nan 0.000 0.506 129 Q N 2.124 121.933 119.800 0.015 0.000 2.308 129 Q HA -0.168 4.168 4.340 -0.007 0.000 0.209 129 Q C 1.023 177.028 176.000 0.008 0.000 0.985 129 Q CA 1.663 57.466 55.803 0.001 0.000 0.881 129 Q CB -0.110 28.619 28.738 -0.015 0.000 0.917 129 Q HN 0.703 nan 8.270 nan 0.000 0.443 130 D N 0.518 120.924 120.400 0.011 0.000 2.149 130 D HA -0.163 4.473 4.640 -0.007 0.000 0.198 130 D C 1.801 178.108 176.300 0.013 0.000 0.990 130 D CA 1.000 55.007 54.000 0.012 0.000 0.839 130 D CB -0.155 40.646 40.800 0.001 0.000 0.948 130 D HN 0.266 nan 8.370 nan 0.000 0.460 131 L N 0.296 121.523 121.223 0.008 0.000 2.056 131 L HA -0.122 4.214 4.340 -0.007 0.000 0.207 131 L C 2.445 179.320 176.870 0.009 0.000 1.078 131 L CA 1.211 56.053 54.840 0.004 0.000 0.749 131 L CB -0.918 41.140 42.059 -0.002 0.000 0.901 131 L HN 0.019 nan 8.230 nan 0.000 0.433 132 T N -1.077 113.483 114.554 0.010 0.000 2.720 132 T HA -0.171 4.175 4.350 -0.007 0.000 0.268 132 T C 0.971 175.689 174.700 0.030 0.000 1.037 132 T CA 0.957 63.066 62.100 0.014 0.000 1.144 132 T CB -0.161 68.712 68.868 0.008 0.000 0.864 132 T HN 0.191 nan 8.240 nan 0.000 0.444 136 S N 0.467 116.191 115.700 0.041 0.000 2.554 136 S HA 0.476 4.942 4.470 -0.007 0.000 0.227 136 S C 0.023 174.656 174.600 0.055 0.000 1.050 136 S CA -0.102 58.129 58.200 0.052 0.000 0.927 136 S CB 0.974 64.220 63.200 0.076 0.000 0.859 136 S HN 0.331 nan 8.310 nan 0.000 0.494 137 S N 1.186 116.922 115.700 0.058 0.000 2.538 137 S HA 0.495 4.961 4.470 -0.007 0.000 0.288 137 S C -0.707 173.926 174.600 0.056 0.000 1.108 137 S CA -0.719 57.513 58.200 0.054 0.000 0.971 137 S CB 2.423 65.667 63.200 0.074 0.000 1.041 137 S HN 0.289 nan 8.310 nan 0.000 0.483 138 R N 1.597 122.131 120.500 0.055 0.000 2.297 138 R HA 0.763 5.099 4.340 -0.007 0.000 0.308 138 R C -0.587 175.800 176.300 0.145 0.000 1.029 138 R CA -0.077 56.084 56.100 0.102 0.000 0.929 138 R CB 0.603 30.950 30.300 0.079 0.000 1.046 138 R HN 0.810 nan 8.270 nan 0.000 0.461 139 A N 2.891 125.819 122.820 0.180 0.000 2.566 139 A HA 0.395 4.710 4.320 -0.007 0.000 0.290 139 A C -1.700 175.871 177.584 -0.022 0.000 1.071 139 A CA -0.709 51.380 52.037 0.087 0.000 0.658 139 A CB 1.462 20.476 19.000 0.023 0.000 1.285 139 A HN 0.421 nan 8.150 nan 0.000 0.427 140 V N 1.112 120.874 119.914 -0.254 0.000 2.350 140 V HA 0.531 4.646 4.120 -0.007 0.000 0.276 140 V C -0.619 175.384 176.094 -0.152 0.000 1.028 140 V CA -0.272 61.867 62.300 -0.268 0.000 0.860 140 V CB 0.948 32.486 31.823 -0.475 0.000 0.990 140 V HN 0.772 nan 8.190 nan 0.000 0.453 141 L N 7.044 128.216 121.223 -0.084 0.000 2.305 141 L HA 0.611 4.947 4.340 -0.007 0.000 0.284 141 L C -0.341 176.492 176.870 -0.062 0.000 1.013 141 L CA 0.061 54.864 54.840 -0.060 0.000 0.819 141 L CB 1.701 43.747 42.059 -0.022 0.000 1.227 141 L HN 0.428 nan 8.230 nan 0.000 0.417 142 V N 4.860 124.724 119.914 -0.083 0.000 2.406 142 V HA 0.718 4.834 4.120 -0.007 0.000 0.272 142 V C 0.189 176.249 176.094 -0.057 0.000 1.043 142 V CA 0.105 62.353 62.300 -0.087 0.000 0.915 142 V CB 0.853 32.594 31.823 -0.137 0.000 0.988 142 V HN 0.950 nan 8.190 nan 0.000 0.466 143 S N 2.856 118.531 115.700 -0.042 0.000 2.607 143 S HA 0.427 4.893 4.470 -0.007 0.000 0.273 143 S C -0.162 174.417 174.600 -0.035 0.000 1.148 143 S CA -0.648 57.534 58.200 -0.029 0.000 0.833 143 S CB 2.075 65.260 63.200 -0.025 0.000 1.130 143 S HN 0.414 nan 8.310 nan 0.000 0.470 144 S N 1.663 117.353 115.700 -0.016 0.000 2.699 144 S HA 0.581 5.047 4.470 -0.007 0.000 0.251 144 S C 1.120 175.644 174.600 -0.126 0.000 1.179 144 S CA 0.108 58.283 58.200 -0.040 0.000 1.200 144 S CB -0.941 62.260 63.200 0.001 0.000 0.848 144 S HN 1.635 nan 8.310 nan 0.000 0.472 145 G N 2.376 111.055 108.800 -0.202 0.000 2.498 145 G HA2 -0.253 3.703 3.960 -0.007 0.000 0.251 145 G HA3 -0.253 3.703 3.960 -0.007 0.000 0.251 145 G C -0.232 174.547 174.900 -0.202 0.000 1.170 145 G CA -0.098 44.758 45.100 -0.406 0.000 0.944 145 G HN 0.790 nan 8.290 nan 0.000 0.567 146 I N -1.704 118.740 120.570 -0.210 0.000 2.693 146 I HA 0.752 4.918 4.170 -0.007 0.000 0.303 146 I C 0.288 176.230 176.117 -0.292 0.000 1.025 146 I CA -1.292 59.924 61.300 -0.140 0.000 1.086 146 I CB 1.791 39.825 38.000 0.057 0.000 1.268 146 I HN 0.522 nan 8.210 nan 0.000 0.440 147 K N 2.763 122.880 120.400 -0.473 0.000 2.485 147 K HA 0.083 4.399 4.320 -0.007 0.000 0.277 147 K C 0.985 177.404 176.600 -0.302 0.000 0.990 147 K CA 0.007 55.866 56.287 -0.712 0.000 0.994 147 K CB 0.736 32.810 32.500 -0.709 0.000 0.906 147 K HN 0.680 nan 8.250 nan 0.000 0.488 148 S N 1.984 117.575 115.700 -0.181 0.000 2.469 148 S HA -0.122 4.343 4.470 -0.007 0.000 0.238 148 S C 1.666 176.380 174.600 0.190 0.000 0.998 148 S CA 0.938 59.202 58.200 0.105 0.000 0.957 148 S CB -0.402 62.962 63.200 0.273 0.000 0.764 148 S HN 0.672 nan 8.310 nan 0.000 0.514 149 I N -1.439 119.176 120.570 0.076 0.000 3.564 149 I HA 0.247 4.413 4.170 -0.007 0.000 0.294 149 I C 0.255 176.407 176.117 0.058 0.000 1.289 149 I CA 0.106 61.469 61.300 0.105 0.000 1.325 149 I CB -0.207 37.859 38.000 0.110 0.000 1.039 149 I HN 0.050 nan 8.210 nan 0.000 0.474 150 L N 0.966 122.183 121.223 -0.010 0.000 2.431 150 L HA 0.310 4.646 4.340 -0.007 0.000 0.260 150 L C 0.189 177.071 176.870 0.020 0.000 1.098 150 L CA -0.610 54.181 54.840 -0.082 0.000 0.800 150 L CB 0.449 42.414 42.059 -0.156 0.000 1.210 150 L HN 0.049 nan 8.230 nan 0.000 0.465 151 D N 0.456 120.861 120.400 0.009 0.000 2.359 151 D HA 0.080 4.715 4.640 -0.007 0.000 0.250 151 D C 0.698 177.026 176.300 0.047 0.000 1.264 151 D CA -0.042 53.986 54.000 0.046 0.000 0.911 151 D CB 1.348 42.174 40.800 0.045 0.000 1.056 151 D HN 0.198 nan 8.370 nan 0.000 0.499 152 V N 4.205 124.162 119.914 0.071 0.000 2.323 152 V HA -0.174 3.942 4.120 -0.007 0.000 0.244 152 V C 2.372 178.506 176.094 0.067 0.000 1.041 152 V CA 1.672 64.016 62.300 0.074 0.000 1.025 152 V CB -0.514 31.341 31.823 0.054 0.000 0.656 152 V HN 0.635 nan 8.190 nan 0.000 0.451 153 E N 0.551 120.782 120.200 0.051 0.000 2.049 153 E HA -0.279 4.067 4.350 -0.007 0.000 0.198 153 E C 2.235 178.876 176.600 0.068 0.000 1.007 153 E CA 1.711 58.143 56.400 0.053 0.000 0.809 153 E CB -0.284 29.440 29.700 0.039 0.000 0.749 153 E HN 0.535 nan 8.360 nan 0.000 0.450 154 A N 0.127 122.976 122.820 0.048 0.000 1.908 154 A HA -0.185 4.131 4.320 -0.007 0.000 0.218 154 A C 2.407 180.005 177.584 0.024 0.000 1.181 154 A CA 2.167 54.223 52.037 0.033 0.000 0.627 154 A CB -0.974 18.043 19.000 0.028 0.000 0.818 154 A HN 0.377 nan 8.150 nan 0.000 0.445 155 T N -1.108 113.465 114.554 0.032 0.000 2.737 155 T HA -0.086 4.260 4.350 -0.007 0.000 0.265 155 T C 1.629 176.329 174.700 -0.000 0.000 1.038 155 T CA 1.451 63.562 62.100 0.018 0.000 1.144 155 T CB -0.381 68.508 68.868 0.036 0.000 0.866 155 T HN 0.447 nan 8.240 nan 0.000 0.434 156 F N 2.224 122.077 119.950 -0.161 0.000 2.134 156 F HA -0.025 4.498 4.527 -0.007 0.000 0.299 156 F C 1.361 177.038 175.800 -0.205 0.000 1.097 156 F CA 0.927 58.742 58.000 -0.309 0.000 1.264 156 F CB -0.157 38.593 39.000 -0.416 0.000 1.001 156 F HN 0.003 nan 8.300 nan 0.000 0.479 160 E N 0.979 121.009 120.200 -0.283 0.000 2.031 160 E HA -0.191 4.155 4.350 -0.007 0.000 0.193 160 E C 1.554 178.077 176.600 -0.129 0.000 0.994 160 E CA 2.353 58.621 56.400 -0.220 0.000 0.800 160 E CB 0.125 29.678 29.700 -0.245 0.000 0.752 160 E HN 0.387 nan 8.360 nan 0.000 0.447 161 T N 1.488 115.977 114.554 -0.109 0.000 2.699 161 T HA -0.157 4.189 4.350 -0.007 0.000 0.268 161 T C 1.709 176.376 174.700 -0.055 0.000 1.036 161 T CA 1.325 63.384 62.100 -0.068 0.000 1.147 161 T CB -0.188 68.647 68.868 -0.055 0.000 0.862 161 T HN 0.192 nan 8.240 nan 0.000 0.446 162 L N 0.651 121.840 121.223 -0.058 0.000 2.610 162 L HA 0.112 4.447 4.340 -0.007 0.000 0.232 162 L C 0.526 177.373 176.870 -0.038 0.000 1.149 162 L CA 0.442 55.258 54.840 -0.040 0.000 0.872 162 L CB -0.613 41.426 42.059 -0.034 0.000 0.992 162 L HN 0.380 nan 8.230 nan 0.000 0.447 163 E N -0.159 120.010 120.200 -0.051 0.000 2.553 163 E HA -0.214 4.132 4.350 -0.007 0.000 0.264 163 E C -0.129 176.449 176.600 -0.036 0.000 1.068 163 E CA 0.176 56.550 56.400 -0.044 0.000 0.774 163 E CB -1.727 27.956 29.700 -0.028 0.000 1.349 163 E HN 0.462 nan 8.360 nan 0.000 0.404 164 I N 2.205 122.745 120.570 -0.050 0.000 2.291 164 I HA 0.211 4.377 4.170 -0.007 0.000 0.292 164 I C -1.732 174.361 176.117 -0.038 0.000 1.064 164 I CA -2.020 59.260 61.300 -0.032 0.000 1.269 164 I CB 0.371 38.352 38.000 -0.033 0.000 1.418 164 I HN -0.162 nan 8.210 nan 0.000 0.485 165 P HA 0.268 nan 4.420 nan 0.000 0.276 165 P C -1.031 176.281 177.300 0.020 0.000 1.230 165 P CA -0.070 63.029 63.100 -0.001 0.000 0.776 165 P CB 0.882 32.595 31.700 0.021 0.000 0.888 166 L N 3.428 124.664 121.223 0.023 0.000 2.365 166 L HA 0.703 5.039 4.340 -0.007 0.000 0.273 166 L C 0.153 177.076 176.870 0.089 0.000 1.000 166 L CA -1.249 53.635 54.840 0.074 0.000 0.819 166 L CB 2.166 44.281 42.059 0.094 0.000 1.284 166 L HN 0.187 nan 8.230 nan 0.000 0.418 167 V N -1.285 118.694 119.914 0.109 0.000 2.760 167 V HA 0.830 4.946 4.120 -0.007 0.000 0.309 167 V C 0.111 176.285 176.094 0.134 0.000 1.077 167 V CA -0.601 61.764 62.300 0.110 0.000 0.910 167 V CB 1.565 33.445 31.823 0.094 0.000 1.008 167 V HN 0.785 nan 8.190 nan 0.000 0.424 168 G N 2.598 111.472 108.800 0.124 0.000 2.349 168 G HA2 0.463 4.419 3.960 -0.007 0.000 0.281 168 G HA3 0.463 4.419 3.960 -0.007 0.000 0.281 168 G C -0.759 174.210 174.900 0.116 0.000 1.182 168 G CA -0.375 44.797 45.100 0.121 0.000 0.899 168 G HN 0.839 nan 8.290 nan 0.000 0.455 169 F N 3.751 123.712 119.950 0.018 0.000 2.490 169 F HA 0.260 4.783 4.527 -0.007 0.000 0.357 169 F C 1.501 177.306 175.800 0.009 0.000 1.166 169 F CA -0.448 57.557 58.000 0.008 0.000 1.116 169 F CB 0.014 39.011 39.000 -0.004 0.000 1.171 169 F HN 0.710 nan 8.300 nan 0.000 0.576 170 R N 1.999 122.233 120.500 -0.442 0.000 3.641 170 R HA -0.223 4.113 4.340 -0.007 0.000 0.286 170 R C -0.239 175.997 176.300 -0.108 0.000 1.153 170 R CA 0.986 56.900 56.100 -0.311 0.000 0.775 170 R CB -2.100 27.973 30.300 -0.379 0.000 1.215 170 R HN 0.624 nan 8.270 nan 0.000 0.474 171 T N -2.055 112.469 114.554 -0.050 0.000 2.885 171 T HA 0.394 4.740 4.350 -0.007 0.000 0.322 171 T C -0.429 174.285 174.700 0.023 0.000 1.387 171 T CA -0.755 61.343 62.100 -0.002 0.000 1.041 171 T CB 1.589 70.471 68.868 0.023 0.000 1.287 171 T HN 0.223 nan 8.240 nan 0.000 0.491 172 N N 1.241 119.959 118.700 0.029 0.000 2.203 172 N HA 0.233 4.969 4.740 -0.007 0.000 0.207 172 N C -0.398 175.155 175.510 0.072 0.000 1.130 172 N CA -0.102 52.978 53.050 0.050 0.000 0.861 172 N CB 0.655 39.162 38.487 0.033 0.000 1.005 172 N HN 0.472 nan 8.380 nan 0.000 0.507 173 E N 0.687 120.929 120.200 0.069 0.000 2.133 173 E HA 0.107 4.453 4.350 -0.007 0.000 0.274 173 E C -1.108 175.567 176.600 0.125 0.000 0.930 173 E CA -0.771 55.677 56.400 0.080 0.000 0.770 173 E CB 1.089 30.812 29.700 0.038 0.000 1.104 173 E HN 0.080 nan 8.360 nan 0.000 0.403 174 F N 7.326 127.273 119.950 -0.005 0.000 2.557 174 F HA 0.119 4.642 4.527 -0.007 0.000 0.384 174 F C -2.024 173.767 175.800 -0.016 0.000 1.057 174 F CA -1.608 56.405 58.000 0.022 0.000 1.169 174 F CB 0.469 39.478 39.000 0.015 0.000 1.070 174 F HN 0.272 nan 8.300 nan 0.000 0.554 175 P HA 0.129 nan 4.420 nan 0.000 0.276 175 P C -0.965 176.001 177.300 -0.557 0.000 1.244 175 P CA -0.430 62.447 63.100 -0.373 0.000 0.801 175 P CB 1.713 33.270 31.700 -0.239 0.000 1.006 176 L N 3.905 124.960 121.223 -0.280 0.000 2.732 176 L HA 0.329 4.665 4.340 -0.007 0.000 0.246 176 L C 0.405 177.245 176.870 -0.050 0.000 1.407 176 L CA -0.571 54.133 54.840 -0.227 0.000 0.861 176 L CB -1.297 40.597 42.059 -0.275 0.000 1.161 176 L HN 0.362 nan 8.230 nan 0.000 0.510 177 F N 1.043 120.823 119.950 -0.282 0.000 2.526 177 F HA -0.507 4.016 4.527 -0.007 0.000 0.739 177 F C 0.912 176.592 175.800 -0.199 0.000 0.508 177 F CA 2.512 60.320 58.000 -0.321 0.000 0.778 177 F CB -1.380 37.320 39.000 -0.500 0.000 1.587 177 F HN 0.182 nan 8.300 nan 0.000 0.275 178 F N 1.236 121.137 119.950 -0.082 0.000 2.333 178 F HA 0.099 4.622 4.527 -0.007 0.000 0.300 178 F C 1.562 177.345 175.800 -0.027 0.000 1.083 178 F CA 1.338 59.260 58.000 -0.130 0.000 1.395 178 F CB -1.005 37.977 39.000 -0.030 0.000 1.056 178 F HN 0.034 nan 8.300 nan 0.000 0.529 179 S N -0.557 115.244 115.700 0.169 0.000 2.501 179 S HA 0.438 4.904 4.470 -0.007 0.000 0.301 179 S C 0.892 175.512 174.600 0.034 0.000 1.096 179 S CA -0.831 57.441 58.200 0.120 0.000 1.063 179 S CB 2.351 65.644 63.200 0.154 0.000 1.042 179 S HN 0.084 nan 8.310 nan 0.000 0.494 180 R N 1.050 121.570 120.500 0.032 0.000 2.100 180 R HA 0.114 4.450 4.340 -0.007 0.000 0.220 180 R C -0.047 176.249 176.300 -0.007 0.000 1.091 180 R CA 0.783 56.886 56.100 0.005 0.000 0.986 180 R CB 0.064 30.374 30.300 0.018 0.000 0.888 180 R HN 0.440 nan 8.270 nan 0.000 0.444 181 K N 0.355 120.762 120.400 0.011 0.000 2.159 181 K HA 0.166 4.482 4.320 -0.007 0.000 0.266 181 K C 0.323 176.921 176.600 -0.003 0.000 0.975 181 K CA -0.168 56.125 56.287 0.009 0.000 0.865 181 K CB 1.952 34.466 32.500 0.023 0.000 1.087 181 K HN -0.004 nan 8.250 nan 0.000 0.446 182 S N 0.546 116.238 115.700 -0.013 0.000 2.589 182 S HA 0.151 4.616 4.470 -0.007 0.000 0.235 182 S C 1.270 175.847 174.600 -0.038 0.000 1.051 182 S CA 0.177 58.359 58.200 -0.031 0.000 0.978 182 S CB 0.517 63.730 63.200 0.022 0.000 0.929 182 S HN 0.932 nan 8.310 nan 0.000 0.523 183 G N 1.815 110.597 108.800 -0.030 0.000 2.179 183 G HA2 -0.273 3.682 3.960 -0.007 0.000 0.257 183 G HA3 -0.273 3.682 3.960 -0.007 0.000 0.257 183 G C -0.070 174.766 174.900 -0.107 0.000 1.010 183 G CA 0.219 45.291 45.100 -0.046 0.000 0.736 183 G HN 0.625 nan 8.290 nan 0.000 0.513 184 R N -0.486 119.916 120.500 -0.163 0.000 2.480 184 R HA 0.551 4.887 4.340 -0.007 0.000 0.306 184 R C 0.294 176.504 176.300 -0.150 0.000 0.958 184 R CA -0.914 54.976 56.100 -0.350 0.000 0.861 184 R CB 1.599 31.330 30.300 -0.948 0.000 1.171 184 R HN 0.249 nan 8.270 nan 0.000 0.445 185 R N 2.364 122.835 120.500 -0.049 0.000 2.357 185 R HA 0.383 4.719 4.340 -0.007 0.000 0.296 185 R C -0.348 176.064 176.300 0.187 0.000 1.052 185 R CA -0.466 55.676 56.100 0.070 0.000 0.988 185 R CB 0.969 31.303 30.300 0.056 0.000 1.025 185 R HN 0.496 nan 8.270 nan 0.000 0.469 186 V N 1.299 121.322 119.914 0.182 0.000 3.001 186 V HA 0.682 4.797 4.120 -0.007 0.000 0.314 186 V C -2.563 173.598 176.094 0.112 0.000 1.099 186 V CA -2.781 59.632 62.300 0.187 0.000 0.989 186 V CB 1.688 33.663 31.823 0.253 0.000 1.040 186 V HN 0.748 nan 8.190 nan 0.000 0.434 187 P HA 0.273 nan 4.420 nan 0.000 0.271 187 P C -0.918 176.415 177.300 0.055 0.000 1.216 187 P CA -0.108 63.027 63.100 0.058 0.000 0.776 187 P CB 0.685 32.413 31.700 0.047 0.000 0.881 188 R N 2.636 123.154 120.500 0.030 0.000 2.532 188 R HA 0.575 4.911 4.340 -0.007 0.000 0.295 188 R C -0.174 176.119 176.300 -0.012 0.000 0.968 188 R CA -0.787 55.318 56.100 0.007 0.000 0.916 188 R CB 0.385 30.678 30.300 -0.013 0.000 1.124 188 R HN 0.450 nan 8.270 nan 0.000 0.463 189 I N -0.212 120.338 120.570 -0.034 0.000 2.957 189 I HA 0.469 4.635 4.170 -0.007 0.000 0.310 189 I C 0.137 176.140 176.117 -0.189 0.000 1.063 189 I CA -0.414 60.851 61.300 -0.058 0.000 1.033 189 I CB 2.126 40.135 38.000 0.014 0.000 1.230 189 I HN 0.545 nan 8.210 nan 0.000 0.447 190 E N 1.352 121.449 120.200 -0.172 0.000 2.389 190 E HA 0.159 4.505 4.350 -0.007 0.000 0.199 190 E C -0.620 175.804 176.600 -0.293 0.000 0.978 190 E CA 0.401 56.648 56.400 -0.255 0.000 0.912 190 E CB -0.121 29.500 29.700 -0.131 0.000 0.907 190 E HN 0.868 nan 8.360 nan 0.000 0.494 191 N N -2.176 116.468 118.700 -0.095 0.000 3.046 191 N HA 0.020 4.755 4.740 -0.007 0.000 0.243 191 N C 0.573 176.244 175.510 0.268 0.000 1.452 191 N CA -0.048 53.079 53.050 0.127 0.000 0.882 191 N CB 1.067 39.595 38.487 0.069 0.000 1.425 191 N HN -0.216 nan 8.380 nan 0.000 0.517 192 V N -2.797 117.280 119.914 0.271 0.000 2.626 192 V HA -0.049 4.067 4.120 -0.007 0.000 0.252 192 V C 1.497 177.647 176.094 0.093 0.000 1.067 192 V CA 1.674 64.067 62.300 0.156 0.000 1.081 192 V CB -0.994 30.858 31.823 0.049 0.000 0.686 192 V HN 0.653 nan 8.190 nan 0.000 0.468 193 E N 1.139 121.386 120.200 0.080 0.000 2.118 193 E HA -0.189 4.156 4.350 -0.007 0.000 0.195 193 E C 2.196 178.833 176.600 0.061 0.000 0.992 193 E CA 1.982 58.417 56.400 0.058 0.000 0.804 193 E CB -0.377 29.351 29.700 0.046 0.000 0.741 193 E HN 0.799 nan 8.360 nan 0.000 0.458 194 E N -0.082 120.158 120.200 0.067 0.000 2.072 194 E HA -0.139 4.207 4.350 -0.007 0.000 0.191 194 E C 2.110 178.757 176.600 0.077 0.000 0.985 194 E CA 1.135 57.571 56.400 0.061 0.000 0.801 194 E CB -0.016 29.712 29.700 0.047 0.000 0.750 194 E HN 0.073 nan 8.360 nan 0.000 0.452 195 V N 1.680 121.652 119.914 0.097 0.000 2.332 195 V HA -0.277 3.838 4.120 -0.007 0.000 0.248 195 V C 2.288 178.438 176.094 0.093 0.000 1.055 195 V CA 1.592 63.947 62.300 0.091 0.000 1.038 195 V CB -0.469 31.397 31.823 0.071 0.000 0.651 195 V HN 0.289 nan 8.190 nan 0.000 0.450 196 L N -0.602 120.672 121.223 0.084 0.000 2.156 196 L HA -0.145 4.191 4.340 -0.007 0.000 0.208 196 L C 2.536 179.477 176.870 0.119 0.000 1.095 196 L CA 1.481 56.389 54.840 0.114 0.000 0.770 196 L CB -0.558 41.549 42.059 0.079 0.000 0.914 196 L HN 0.303 nan 8.230 nan 0.000 0.439 197 K N 0.879 121.328 120.400 0.082 0.000 2.097 197 K HA -0.123 4.193 4.320 -0.007 0.000 0.205 197 K C 2.081 178.718 176.600 0.062 0.000 1.050 197 K CA 1.081 57.404 56.287 0.060 0.000 0.938 197 K CB 0.015 32.541 32.500 0.043 0.000 0.718 197 K HN 0.188 nan 8.250 nan 0.000 0.442 198 I N 0.002 120.620 120.570 0.080 0.000 2.179 198 I HA -0.303 3.863 4.170 -0.007 0.000 0.242 198 I C 2.267 178.450 176.117 0.109 0.000 1.088 198 I CA 1.325 62.674 61.300 0.081 0.000 1.357 198 I CB -0.407 37.645 38.000 0.086 0.000 1.051 198 I HN 0.215 nan 8.210 nan 0.000 0.409 199 Y N 1.938 122.242 120.300 0.008 0.000 2.181 199 Y HA -0.216 4.329 4.550 -0.008 0.000 0.288 199 Y C 2.537 178.436 175.900 -0.001 0.000 1.146 199 Y CA 1.520 59.621 58.100 0.002 0.000 1.164 199 Y CB -0.141 38.318 38.460 -0.001 0.000 0.982 199 Y HN 0.129 nan 8.280 nan 0.000 0.515 200 E N 0.244 120.425 120.200 -0.031 0.000 2.110 200 E HA -0.091 4.255 4.350 -0.007 0.000 0.193 200 E C 1.255 177.787 176.600 -0.113 0.000 0.988 200 E CA 0.900 57.231 56.400 -0.115 0.000 0.804 200 E CB -0.393 29.298 29.700 -0.014 0.000 0.745 200 E HN 0.326 nan 8.360 nan 0.000 0.458 207 L N 1.734 122.932 121.223 -0.042 0.000 2.259 207 L HA 0.472 4.807 4.340 -0.007 0.000 0.288 207 L C -0.285 176.571 176.870 -0.023 0.000 1.051 207 L CA -0.365 54.459 54.840 -0.028 0.000 0.824 207 L CB 0.848 42.893 42.059 -0.024 0.000 1.206 207 L HN 0.120 nan 8.230 nan 0.000 0.429 208 E N 4.924 125.117 120.200 -0.011 0.000 2.026 208 E HA 0.349 4.695 4.350 -0.007 0.000 0.253 208 E C -1.213 175.396 176.600 0.016 0.000 1.056 208 E CA -0.152 56.248 56.400 0.000 0.000 0.927 208 E CB 0.019 29.719 29.700 -0.000 0.000 1.172 208 E HN 0.302 nan 8.360 nan 0.000 0.445 209 K N 1.756 122.172 120.400 0.028 0.000 2.532 209 K HA 0.350 4.666 4.320 -0.007 0.000 0.265 209 K C -0.790 175.848 176.600 0.062 0.000 0.948 209 K CA -0.856 55.453 56.287 0.035 0.000 0.842 209 K CB 1.689 34.202 32.500 0.021 0.000 1.392 209 K HN 0.148 nan 8.250 nan 0.000 0.436 210 T N 2.030 116.618 114.554 0.057 0.000 2.851 210 T HA 0.209 4.555 4.350 -0.007 0.000 0.298 210 T C 0.387 175.124 174.700 0.063 0.000 0.977 210 T CA -0.310 61.829 62.100 0.065 0.000 1.126 210 T CB 0.331 69.226 68.868 0.045 0.000 0.916 210 T HN 0.309 nan 8.240 nan 0.000 0.529 214 L N 4.033 125.306 121.223 0.083 0.000 2.264 214 L HA 0.619 4.954 4.340 -0.007 0.000 0.289 214 L C -0.045 176.869 176.870 0.073 0.000 1.044 214 L CA -0.140 54.731 54.840 0.052 0.000 0.807 214 L CB 1.286 43.388 42.059 0.072 0.000 1.192 214 L HN 0.623 nan 8.230 nan 0.000 0.425 215 N N 5.038 123.752 118.700 0.023 0.000 2.531 215 N HA 0.396 5.132 4.740 -0.007 0.000 0.268 215 N C -2.667 172.849 175.510 0.010 0.000 1.023 215 N CA -1.700 51.377 53.050 0.044 0.000 0.896 215 N CB 1.909 40.387 38.487 -0.016 0.000 1.233 215 N HN 0.169 nan 8.380 nan 0.000 0.512 216 P HA -0.030 nan 4.420 nan 0.000 0.269 216 P C 0.035 177.341 177.300 0.010 0.000 1.215 216 P CA -0.287 62.813 63.100 -0.000 0.000 0.780 216 P CB 0.839 32.547 31.700 0.013 0.000 0.898 217 V N 3.929 123.842 119.914 -0.002 0.000 2.788 217 V HA 0.056 4.172 4.120 -0.007 0.000 0.307 217 V C -1.984 174.152 176.094 0.069 0.000 1.069 217 V CA -1.305 61.007 62.300 0.019 0.000 1.173 217 V CB -0.367 31.463 31.823 0.012 0.000 0.925 217 V HN 0.537 nan 8.190 nan 0.000 0.492 218 P HA 0.094 nan 4.420 nan 0.000 0.266 218 P C 0.588 177.958 177.300 0.117 0.000 1.195 218 P CA 0.190 63.375 63.100 0.143 0.000 0.768 218 P CB 0.411 32.260 31.700 0.248 0.000 0.838 219 E N 1.491 121.720 120.200 0.048 0.000 2.118 219 E HA -0.274 4.072 4.350 -0.007 0.000 0.195 219 E C 1.634 178.205 176.600 -0.049 0.000 0.992 219 E CA 1.194 57.599 56.400 0.008 0.000 0.804 219 E CB -0.075 29.620 29.700 -0.008 0.000 0.741 219 E HN 0.647 nan 8.360 nan 0.000 0.458 220 E N -0.037 120.082 120.200 -0.135 0.000 2.219 220 E HA -0.218 4.128 4.350 -0.007 0.000 0.198 220 E C 0.895 177.209 176.600 -0.477 0.000 0.998 220 E CA 1.189 57.370 56.400 -0.364 0.000 0.818 220 E CB 0.062 29.421 29.700 -0.568 0.000 0.741 220 E HN 0.383 nan 8.360 nan 0.000 0.477 221 Y N 0.040 120.332 120.300 -0.014 0.000 2.445 221 Y HA 0.163 4.709 4.550 -0.007 0.000 0.247 221 Y C 0.306 176.194 175.900 -0.020 0.000 1.129 221 Y CA -0.189 57.897 58.100 -0.023 0.000 1.251 221 Y CB 0.315 38.759 38.460 -0.026 0.000 1.176 221 Y HN 0.062 nan 8.280 nan 0.000 0.522 222 E N 1.377 121.642 120.200 0.108 0.000 2.408 222 E HA 0.338 4.684 4.350 -0.007 0.000 0.259 222 E C -0.729 175.906 176.600 0.058 0.000 1.110 222 E CA -0.101 56.353 56.400 0.089 0.000 0.929 222 E CB 0.792 30.534 29.700 0.071 0.000 0.971 222 E HN 0.249 nan 8.360 nan 0.000 0.438 223 I N 2.180 122.798 120.570 0.079 0.000 2.499 223 I HA 0.309 4.475 4.170 -0.007 0.000 0.288 223 I C -2.324 173.853 176.117 0.100 0.000 1.048 223 I CA -2.983 58.349 61.300 0.054 0.000 1.062 223 I CB 2.129 40.128 38.000 -0.003 0.000 1.238 223 I HN 0.436 nan 8.210 nan 0.000 0.426 224 P HA -0.035 nan 4.420 nan 0.000 0.265 224 P C 0.292 177.677 177.300 0.140 0.000 1.193 224 P CA 0.198 63.355 63.100 0.095 0.000 0.765 224 P CB 0.491 32.223 31.700 0.055 0.000 0.823 225 H N 3.245 122.356 119.070 0.069 0.000 2.456 225 H HA -0.165 4.387 4.556 -0.007 0.000 0.296 225 H C 1.433 176.802 175.328 0.068 0.000 1.079 225 H CA 2.144 58.244 56.048 0.086 0.000 1.322 225 H CB -0.171 29.636 29.762 0.075 0.000 1.388 225 H HN 0.426 nan 8.280 nan 0.000 0.538 226 D N -0.101 120.308 120.400 0.015 0.000 2.178 226 D HA -0.148 4.488 4.640 -0.007 0.000 0.202 226 D C 2.094 178.355 176.300 -0.066 0.000 0.974 226 D CA 1.526 55.494 54.000 -0.053 0.000 0.841 226 D CB -0.604 40.197 40.800 0.001 0.000 0.953 226 D HN 0.675 nan 8.370 nan 0.000 0.478 227 E N 1.312 121.493 120.200 -0.031 0.000 2.072 227 E HA -0.040 4.306 4.350 -0.007 0.000 0.191 227 E C 2.398 178.973 176.600 -0.042 0.000 0.985 227 E CA 1.087 57.469 56.400 -0.030 0.000 0.801 227 E CB -0.983 28.708 29.700 -0.016 0.000 0.750 227 E HN 0.459 nan 8.360 nan 0.000 0.452 228 I N 0.769 121.317 120.570 -0.036 0.000 2.179 228 I HA -0.251 3.915 4.170 -0.007 0.000 0.242 228 I C 2.700 178.774 176.117 -0.072 0.000 1.088 228 I CA 1.785 63.079 61.300 -0.009 0.000 1.357 228 I CB -0.241 37.841 38.000 0.137 0.000 1.051 228 I HN 0.346 nan 8.210 nan 0.000 0.409 229 E N 0.356 120.423 120.200 -0.221 0.000 2.085 229 E HA -0.288 4.058 4.350 -0.007 0.000 0.194 229 E C 2.292 178.848 176.600 -0.075 0.000 0.994 229 E CA 1.126 57.414 56.400 -0.186 0.000 0.801 229 E CB -0.186 29.357 29.700 -0.262 0.000 0.743 229 E HN 0.361 nan 8.360 nan 0.000 0.453 230 R N 0.740 121.202 120.500 -0.064 0.000 2.073 230 R HA -0.144 4.192 4.340 -0.007 0.000 0.234 230 R C 2.401 178.690 176.300 -0.019 0.000 1.134 230 R CA 1.111 57.192 56.100 -0.033 0.000 0.952 230 R CB -0.169 30.114 30.300 -0.029 0.000 0.850 230 R HN 0.143 nan 8.270 nan 0.000 0.433 231 L N 0.460 121.671 121.223 -0.020 0.000 2.017 231 L HA -0.203 4.133 4.340 -0.007 0.000 0.208 231 L C 2.411 179.284 176.870 0.006 0.000 1.073 231 L CA 1.190 56.024 54.840 -0.010 0.000 0.745 231 L CB -0.418 41.631 42.059 -0.017 0.000 0.894 231 L HN 0.268 nan 8.230 nan 0.000 0.432 232 L N -0.388 120.845 121.223 0.016 0.000 2.131 232 L HA -0.216 4.120 4.340 -0.007 0.000 0.210 232 L C 2.831 179.726 176.870 0.041 0.000 1.092 232 L CA 1.282 56.148 54.840 0.042 0.000 0.759 232 L CB -0.575 41.520 42.059 0.058 0.000 0.903 232 L HN 0.242 nan 8.230 nan 0.000 0.435 233 E N 0.731 120.944 120.200 0.023 0.000 2.204 233 E HA -0.214 4.131 4.350 -0.007 0.000 0.195 233 E C 1.934 178.551 176.600 0.027 0.000 0.990 233 E CA 1.214 57.629 56.400 0.024 0.000 0.821 233 E CB -0.160 29.547 29.700 0.011 0.000 0.750 233 E HN 0.558 nan 8.360 nan 0.000 0.477 234 K N -0.558 119.856 120.400 0.023 0.000 2.486 234 K HA 0.205 4.521 4.320 -0.007 0.000 0.194 234 K C 0.524 177.146 176.600 0.037 0.000 1.033 234 K CA 0.205 56.506 56.287 0.023 0.000 1.004 234 K CB 0.132 32.639 32.500 0.011 0.000 0.798 234 K HN 0.350 nan 8.250 nan 0.000 0.495 235 I N 2.005 122.607 120.570 0.054 0.000 2.315 235 I HA 0.069 4.235 4.170 -0.007 0.000 0.291 235 I C 0.079 176.267 176.117 0.118 0.000 1.006 235 I CA -0.888 60.464 61.300 0.086 0.000 1.265 235 I CB 1.179 39.235 38.000 0.093 0.000 1.387 235 I HN -0.026 nan 8.210 nan 0.000 0.475 236 E N 6.011 126.286 120.200 0.125 0.000 2.344 236 E HA 0.141 4.486 4.350 -0.007 0.000 0.270 236 E C -1.031 175.669 176.600 0.165 0.000 1.021 236 E CA -0.456 56.011 56.400 0.112 0.000 0.887 236 E CB 0.937 30.686 29.700 0.083 0.000 0.997 236 E HN 0.354 nan 8.360 nan 0.000 0.429 237 L N 5.008 126.283 121.223 0.086 0.000 2.283 237 L HA 0.209 4.545 4.340 -0.007 0.000 0.287 237 L C 0.339 177.104 176.870 -0.175 0.000 1.073 237 L CA 0.645 55.494 54.840 0.016 0.000 0.822 237 L CB 0.516 42.579 42.059 0.006 0.000 1.186 237 L HN 0.730 nan 8.230 nan 0.000 0.436 238 E N 3.632 123.551 120.200 -0.468 0.000 2.478 238 E HA 0.076 4.422 4.350 -0.007 0.000 0.194 238 E C 0.054 176.391 176.600 -0.439 0.000 1.045 238 E CA 0.292 56.446 56.400 -0.410 0.000 0.868 238 E CB 0.305 29.793 29.700 -0.354 0.000 0.885 238 E HN 0.578 nan 8.360 nan 0.000 0.505 239 V N -1.459 118.132 119.914 -0.538 0.000 3.167 239 V HA 0.563 4.679 4.120 -0.007 0.000 0.310 239 V C -0.791 175.152 176.094 -0.252 0.000 1.207 239 V CA -1.189 60.884 62.300 -0.378 0.000 1.059 239 V CB 2.113 33.676 31.823 -0.433 0.000 1.079 239 V HN 0.123 nan 8.190 nan 0.000 0.446 240 E N 0.066 120.156 120.200 -0.183 0.000 2.446 240 E HA 0.724 5.070 4.350 -0.007 0.000 0.276 240 E C 0.265 176.784 176.600 -0.135 0.000 0.969 240 E CA -0.419 55.890 56.400 -0.151 0.000 0.800 240 E CB 1.671 31.300 29.700 -0.120 0.000 1.341 240 E HN 2.034 nan 8.360 nan 0.000 0.460 241 G N 1.662 110.379 108.800 -0.137 0.000 2.566 241 G HA2 -0.393 3.563 3.960 -0.007 0.000 0.280 241 G HA3 -0.393 3.563 3.960 -0.007 0.000 0.280 241 G C 0.491 175.323 174.900 -0.113 0.000 1.225 241 G CA 0.477 45.507 45.100 -0.117 0.000 0.966 241 G HN 0.595 nan 8.290 nan 0.000 0.560 242 K N 0.745 121.094 120.400 -0.085 0.000 2.280 242 K HA 0.066 4.382 4.320 -0.007 0.000 0.202 242 K C 2.528 179.090 176.600 -0.063 0.000 1.047 242 K CA 1.435 57.679 56.287 -0.072 0.000 0.942 242 K CB -0.095 32.358 32.500 -0.078 0.000 0.739 242 K HN 0.376 nan 8.250 nan 0.000 0.457 243 E N 0.348 120.508 120.200 -0.067 0.000 2.347 243 E HA -0.067 4.279 4.350 -0.007 0.000 0.196 243 E C 1.996 178.609 176.600 0.022 0.000 1.008 243 E CA 0.544 56.925 56.400 -0.031 0.000 0.852 243 E CB -0.361 29.308 29.700 -0.053 0.000 0.783 243 E HN 0.183 nan 8.360 nan 0.000 0.505 244 V N 1.192 121.092 119.914 -0.022 0.000 2.255 244 V HA -0.293 3.823 4.120 -0.007 0.000 0.247 244 V C 2.515 178.707 176.094 0.163 0.000 1.051 244 V CA 2.492 64.806 62.300 0.023 0.000 1.018 244 V CB -0.995 30.760 31.823 -0.113 0.000 0.641 244 V HN 0.465 nan 8.190 nan 0.000 0.445 245 T N 0.636 115.273 114.554 0.137 0.000 2.614 245 T HA -0.100 4.246 4.350 -0.007 0.000 0.263 245 T C -0.003 174.787 174.700 0.150 0.000 1.055 245 T CA 2.095 64.287 62.100 0.154 0.000 1.162 245 T CB -1.413 67.523 68.868 0.113 0.000 0.863 245 T HN 0.457 nan 8.240 nan 0.000 0.414 246 P HA -0.096 nan 4.420 nan 0.000 0.216 246 P C 1.397 178.792 177.300 0.159 0.000 1.150 246 P CA 1.018 64.200 63.100 0.137 0.000 0.837 246 P CB -0.273 31.499 31.700 0.119 0.000 0.786 247 F N 0.543 120.520 119.950 0.046 0.000 2.095 247 F HA -0.175 4.348 4.527 -0.007 0.000 0.298 247 F C 2.102 177.938 175.800 0.060 0.000 1.104 247 F CA 1.571 59.596 58.000 0.043 0.000 1.232 247 F CB -0.880 38.135 39.000 0.024 0.000 0.987 247 F HN -0.272 nan 8.300 nan 0.000 0.475 248 L N -0.336 120.971 121.223 0.140 0.000 2.109 248 L HA -0.167 4.169 4.340 -0.007 0.000 0.207 248 L C 2.451 179.341 176.870 0.034 0.000 1.086 248 L CA 0.745 55.612 54.840 0.045 0.000 0.760 248 L CB -0.635 41.538 42.059 0.191 0.000 0.910 248 L HN 0.232 nan 8.230 nan 0.000 0.437 249 L N -0.094 121.192 121.223 0.104 0.000 2.083 249 L HA -0.233 4.103 4.340 -0.007 0.000 0.209 249 L C 2.668 179.583 176.870 0.074 0.000 1.083 249 L CA 1.346 56.282 54.840 0.160 0.000 0.752 249 L CB -0.438 41.744 42.059 0.204 0.000 0.899 249 L HN 0.261 nan 8.230 nan 0.000 0.433 250 K N 0.135 120.538 120.400 0.006 0.000 2.057 250 K HA -0.165 4.151 4.320 -0.007 0.000 0.206 250 K C 2.224 178.765 176.600 -0.099 0.000 1.050 250 K CA 1.046 57.311 56.287 -0.037 0.000 0.935 250 K CB 0.166 32.641 32.500 -0.041 0.000 0.715 250 K HN 0.070 nan 8.250 nan 0.000 0.439 251 K N 0.758 121.041 120.400 -0.194 0.000 2.063 251 K HA -0.136 4.180 4.320 -0.007 0.000 0.208 251 K C 2.134 178.672 176.600 -0.104 0.000 1.048 251 K CA 1.152 57.317 56.287 -0.203 0.000 0.928 251 K CB -0.237 32.069 32.500 -0.323 0.000 0.713 251 K HN 0.253 nan 8.250 nan 0.000 0.442 252 L N 0.625 121.812 121.223 -0.060 0.000 2.056 252 L HA -0.163 4.173 4.340 -0.007 0.000 0.207 252 L C 2.433 179.250 176.870 -0.087 0.000 1.078 252 L CA 0.705 55.514 54.840 -0.051 0.000 0.749 252 L CB -0.575 41.486 42.059 0.004 0.000 0.901 252 L HN -0.107 nan 8.230 nan 0.000 0.433 253 V N -0.417 119.457 119.914 -0.067 0.000 2.332 253 V HA -0.247 3.869 4.120 -0.007 0.000 0.248 253 V C 1.421 177.476 176.094 -0.065 0.000 1.055 253 V CA 1.305 63.562 62.300 -0.070 0.000 1.038 253 V CB -0.579 31.224 31.823 -0.033 0.000 0.651 253 V HN 0.435 nan 8.190 nan 0.000 0.450 257 N N 1.439 120.104 118.700 -0.058 0.000 2.727 257 N HA -0.111 4.625 4.740 -0.007 0.000 0.249 257 N C 1.187 176.670 175.510 -0.046 0.000 1.048 257 N CA 1.626 54.650 53.050 -0.044 0.000 0.714 257 N CB -1.363 37.102 38.487 -0.035 0.000 0.959 257 N HN 1.444 nan 8.380 nan 0.000 0.544 258 G N -1.377 107.388 108.800 -0.058 0.000 2.195 258 G HA2 -0.397 3.558 3.960 -0.007 0.000 0.246 258 G HA3 -0.397 3.558 3.960 -0.007 0.000 0.246 258 G C 1.020 175.878 174.900 -0.071 0.000 0.984 258 G CA 0.570 45.637 45.100 -0.054 0.000 0.633 258 G HN 0.506 nan 8.290 nan 0.000 0.525 259 R N 0.333 120.778 120.500 -0.091 0.000 2.091 259 R HA -0.058 4.278 4.340 -0.007 0.000 0.238 259 R C 3.007 179.200 176.300 -0.180 0.000 1.136 259 R CA 2.326 58.365 56.100 -0.102 0.000 0.959 259 R CB -0.637 29.602 30.300 -0.103 0.000 0.856 259 R HN 0.643 nan 8.270 nan 0.000 0.437 260 T N -0.193 114.177 114.554 -0.306 0.000 2.867 260 T HA -0.097 4.248 4.350 -0.007 0.000 0.268 260 T C 1.813 176.369 174.700 -0.240 0.000 1.057 260 T CA 0.819 62.574 62.100 -0.574 0.000 1.136 260 T CB -0.211 68.145 68.868 -0.852 0.000 0.874 260 T HN 0.091 nan 8.240 nan 0.000 0.466 261 L N 1.500 122.651 121.223 -0.120 0.000 2.046 261 L HA 0.029 4.365 4.340 -0.007 0.000 0.208 261 L C 2.609 179.446 176.870 -0.054 0.000 1.077 261 L CA 1.683 56.498 54.840 -0.041 0.000 0.747 261 L CB -0.900 41.143 42.059 -0.026 0.000 0.896 261 L HN 0.083 nan 8.230 nan 0.000 0.432 262 K N -0.339 120.025 120.400 -0.059 0.000 2.057 262 K HA 0.040 4.356 4.320 -0.007 0.000 0.207 262 K C 2.312 178.843 176.600 -0.116 0.000 1.049 262 K CA 1.040 57.292 56.287 -0.057 0.000 0.931 262 K CB -1.282 31.235 32.500 0.029 0.000 0.714 262 K HN 0.692 nan 8.250 nan 0.000 0.440 263 A N 1.573 124.355 122.820 -0.063 0.000 1.902 263 A HA -0.212 4.104 4.320 -0.007 0.000 0.217 263 A C 2.188 179.697 177.584 -0.124 0.000 1.181 263 A CA 1.893 53.902 52.037 -0.047 0.000 0.623 263 A CB -0.697 18.326 19.000 0.038 0.000 0.818 263 A HN 0.452 nan 8.150 nan 0.000 0.443 264 N N 0.278 118.920 118.700 -0.096 0.000 2.106 264 N HA -0.081 4.655 4.740 -0.007 0.000 0.188 264 N C 1.640 177.060 175.510 -0.150 0.000 1.029 264 N CA 1.555 54.506 53.050 -0.165 0.000 0.848 264 N CB -0.434 38.042 38.487 -0.018 0.000 1.007 264 N HN 0.481 nan 8.380 nan 0.000 0.423 265 L N 0.311 121.455 121.223 -0.131 0.000 2.046 265 L HA -0.101 4.235 4.340 -0.007 0.000 0.208 265 L C 2.478 179.232 176.870 -0.195 0.000 1.077 265 L CA 1.312 56.072 54.840 -0.133 0.000 0.747 265 L CB -0.484 41.509 42.059 -0.110 0.000 0.896 265 L HN 0.140 nan 8.230 nan 0.000 0.432 266 A N 0.669 123.297 122.820 -0.321 0.000 1.898 266 A HA -0.172 4.144 4.320 -0.007 0.000 0.216 266 A C 2.181 179.628 177.584 -0.229 0.000 1.181 266 A CA 1.832 53.611 52.037 -0.430 0.000 0.620 266 A CB -0.665 17.771 19.000 -0.940 0.000 0.819 266 A HN 0.438 nan 8.150 nan 0.000 0.442 267 L N -1.787 119.325 121.223 -0.186 0.000 2.093 267 L HA 0.037 4.373 4.340 -0.007 0.000 0.208 267 L C 2.156 178.970 176.870 -0.094 0.000 1.085 267 L CA 1.434 56.199 54.840 -0.124 0.000 0.755 267 L CB -0.990 40.981 42.059 -0.148 0.000 0.904 267 L HN 0.222 nan 8.230 nan 0.000 0.435 268 L N -0.070 121.093 121.223 -0.099 0.000 2.017 268 L HA -0.183 4.152 4.340 -0.007 0.000 0.208 268 L C 2.929 179.769 176.870 -0.050 0.000 1.073 268 L CA 1.905 56.705 54.840 -0.068 0.000 0.745 268 L CB -0.589 41.422 42.059 -0.079 0.000 0.894 268 L HN 0.505 nan 8.230 nan 0.000 0.432 269 E N -0.130 120.034 120.200 -0.059 0.000 2.051 269 E HA -0.233 4.113 4.350 -0.007 0.000 0.192 269 E C 2.038 178.619 176.600 -0.032 0.000 0.991 269 E CA 1.091 57.469 56.400 -0.036 0.000 0.799 269 E CB 0.153 29.822 29.700 -0.051 0.000 0.748 269 E HN 0.365 nan 8.360 nan 0.000 0.449 270 E N 0.731 120.902 120.200 -0.048 0.000 2.110 270 E HA -0.167 4.179 4.350 -0.007 0.000 0.193 270 E C 1.841 178.407 176.600 -0.058 0.000 0.988 270 E CA 0.821 57.199 56.400 -0.038 0.000 0.804 270 E CB -0.361 29.323 29.700 -0.026 0.000 0.745 270 E HN 0.305 nan 8.360 nan 0.000 0.458 271 N N 0.521 119.184 118.700 -0.062 0.000 2.120 271 N HA -0.115 4.621 4.740 -0.007 0.000 0.188 271 N C 2.033 177.490 175.510 -0.087 0.000 1.024 271 N CA 0.804 53.806 53.050 -0.081 0.000 0.852 271 N CB -0.544 37.907 38.487 -0.061 0.000 1.003 271 N HN -0.001 nan 8.380 nan 0.000 0.424 272 V N 1.614 121.504 119.914 -0.040 0.000 2.343 272 V HA -0.234 3.882 4.120 -0.007 0.000 0.247 272 V C 2.126 178.211 176.094 -0.015 0.000 1.051 272 V CA 1.531 63.830 62.300 -0.002 0.000 1.036 272 V CB -0.410 31.463 31.823 0.083 0.000 0.654 272 V HN 0.330 nan 8.190 nan 0.000 0.451 273 K N -0.340 120.057 120.400 -0.006 0.000 2.009 273 K HA -0.230 4.085 4.320 -0.007 0.000 0.210 273 K C 2.127 178.654 176.600 -0.121 0.000 1.049 273 K CA 1.797 58.079 56.287 -0.009 0.000 0.929 273 K CB -0.484 32.011 32.500 -0.008 0.000 0.714 273 K HN 0.290 nan 8.250 nan 0.000 0.440 274 L N 1.066 122.177 121.223 -0.187 0.000 2.056 274 L HA -0.076 4.260 4.340 -0.007 0.000 0.207 274 L C 2.221 178.897 176.870 -0.325 0.000 1.078 274 L CA 1.773 56.426 54.840 -0.312 0.000 0.749 274 L CB -0.739 41.064 42.059 -0.426 0.000 0.901 274 L HN 0.150 nan 8.230 nan 0.000 0.433 275 A N -0.336 122.303 122.820 -0.301 0.000 1.908 275 A HA -0.126 4.190 4.320 -0.007 0.000 0.218 275 A C 2.363 179.631 177.584 -0.526 0.000 1.181 275 A CA 1.732 53.562 52.037 -0.346 0.000 0.627 275 A CB -1.676 17.155 19.000 -0.283 0.000 0.818 275 A HN 0.540 nan 8.150 nan 0.000 0.445 276 G N -0.524 107.828 108.800 -0.747 0.000 2.440 276 G HA2 -0.237 3.719 3.960 -0.007 0.000 0.218 276 G HA3 -0.237 3.719 3.960 -0.007 0.000 0.218 276 G C 1.408 176.026 174.900 -0.469 0.000 1.154 276 G CA 1.037 45.398 45.100 -1.233 0.000 0.767 276 G HN 0.510 nan 8.290 nan 0.000 0.552 277 E N 0.440 120.486 120.200 -0.257 0.000 2.077 277 E HA -0.082 4.264 4.350 -0.007 0.000 0.193 277 E C 2.627 179.138 176.600 -0.149 0.000 0.989 277 E CA 0.591 56.909 56.400 -0.137 0.000 0.800 277 E CB -0.223 29.407 29.700 -0.117 0.000 0.746 277 E HN 0.538 nan 8.360 nan 0.000 0.452 278 I N 1.175 121.618 120.570 -0.211 0.000 2.142 278 I HA -0.267 3.899 4.170 -0.007 0.000 0.240 278 I C 2.571 178.587 176.117 -0.167 0.000 1.078 278 I CA 1.171 62.364 61.300 -0.179 0.000 1.343 278 I CB -0.408 37.463 38.000 -0.215 0.000 1.046 278 I HN -0.000 nan 8.210 nan 0.000 0.405 279 A N 0.346 123.026 122.820 -0.233 0.000 1.908 279 A HA -0.169 4.147 4.320 -0.007 0.000 0.218 279 A C 2.441 179.972 177.584 -0.089 0.000 1.181 279 A CA 1.940 53.866 52.037 -0.184 0.000 0.627 279 A CB -0.993 17.845 19.000 -0.270 0.000 0.818 279 A HN 0.261 nan 8.150 nan 0.000 0.445 280 V N -0.152 119.719 119.914 -0.071 0.000 2.358 280 V HA -0.226 3.890 4.120 -0.007 0.000 0.246 280 V C 2.429 178.523 176.094 -0.000 0.000 1.047 280 V CA 2.296 64.599 62.300 0.005 0.000 1.035 280 V CB -0.558 31.291 31.823 0.043 0.000 0.658 280 V HN 0.536 nan 8.190 nan 0.000 0.452 281 K N -0.464 119.927 120.400 -0.016 0.000 2.217 281 K HA -0.090 4.226 4.320 -0.007 0.000 0.202 281 K C 2.043 178.645 176.600 0.004 0.000 1.051 281 K CA 0.885 57.172 56.287 -0.001 0.000 0.952 281 K CB -0.259 32.241 32.500 0.001 0.000 0.736 281 K HN 0.269 nan 8.250 nan 0.000 0.453 282 L N 1.923 123.140 121.223 -0.011 0.000 2.079 282 L HA -0.188 4.147 4.340 -0.007 0.000 0.210 282 L C 1.755 178.640 176.870 0.025 0.000 1.081 282 L CA 1.858 56.704 54.840 0.011 0.000 0.752 282 L CB -0.221 41.828 42.059 -0.016 0.000 0.896 282 L HN -0.044 nan 8.230 nan 0.000 0.433 283 K N 0.109 120.518 120.400 0.015 0.000 2.209 283 K HA -0.065 4.251 4.320 -0.007 0.000 0.204 283 K C 0.916 177.530 176.600 0.022 0.000 1.048 283 K CA 0.827 57.127 56.287 0.021 0.000 0.940 283 K CB -0.113 32.400 32.500 0.021 0.000 0.729 283 K HN 0.483 nan 8.250 nan 0.000 0.451 284 R N 0.000 120.513 120.500 0.021 0.000 2.786 284 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 284 R CA 0.000 56.112 56.100 0.020 0.000 0.921 284 R CB 0.000 30.311 30.300 0.019 0.000 0.687 284 R HN 0.000 nan 8.270 nan 0.000 0.535