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 3be6_1_D DATA FIRST_RESID 21 DATA SEQUENCE VQVFTDDLGR KVTVPAHPKR IVSLHDLDIT IPLIELGVPP VASHGRTRPD DATA SEQUENCE GSHFIRSGAL LTGVDFDNSS IAFIGTADID IEAIVAAKPD LIITEPTRNT DATA SEQUENCE PIERLEKIAP TVSIDHLKGG APEIYRKLAE LTGTQSQLAI LERRYQAQIN DATA SEQUENCE ALKATLDSQK ITVSVIQANQ GKINVXHSYH SLGRVLRDAG FRFPPLIESI DATA SEQUENCE PEGGRXDVSA ERLPELDADF VFATWRGDTG GKPQDELATX EKVXPGWcQF DATA SEQUENCE LTAcRSGRYV LISREEAISN SFASLGLXAA QIQSQIAGRP LP 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 21 V HA 0.000 nan 4.120 nan 0.000 0.244 21 V C 0.000 176.091 176.094 -0.005 0.000 1.182 21 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 21 V CB 0.000 31.825 31.823 0.003 0.000 1.184 22 Q N 0.286 120.084 119.800 -0.004 0.000 2.433 22 Q HA 0.896 5.157 4.340 -0.132 0.000 0.279 22 Q C -1.553 174.473 176.000 0.042 0.000 1.105 22 Q CA -1.086 54.726 55.803 0.015 0.000 0.815 22 Q CB 2.863 31.607 28.738 0.009 0.000 1.403 22 Q HN 0.774 nan 8.270 nan 0.000 0.435 23 V N 2.180 122.126 119.914 0.054 0.000 2.370 23 V HA 0.436 4.476 4.120 -0.132 0.000 0.279 23 V C -1.181 174.984 176.094 0.119 0.000 1.029 23 V CA -0.495 61.846 62.300 0.068 0.000 0.870 23 V CB 0.698 32.538 31.823 0.029 0.000 0.984 23 V HN 0.716 nan 8.190 nan 0.000 0.451 24 F N 3.550 123.488 119.950 -0.020 0.000 2.449 24 F HA 0.543 4.989 4.527 -0.134 0.000 0.342 24 F C 0.479 176.270 175.800 -0.016 0.000 1.127 24 F CA -0.180 57.809 58.000 -0.019 0.000 0.975 24 F CB 1.689 40.676 39.000 -0.022 0.000 1.146 24 F HN 0.442 nan 8.300 nan 0.000 0.444 25 T N 6.086 120.295 114.554 -0.575 0.000 2.727 25 T HA 0.193 4.463 4.350 -0.132 0.000 0.298 25 T C -0.262 174.059 174.700 -0.632 0.000 0.942 25 T CA -0.575 61.271 62.100 -0.423 0.000 0.997 25 T CB 0.097 68.794 68.868 -0.285 0.000 0.917 25 T HN 0.648 nan 8.240 nan 0.000 0.487 26 D N 1.857 122.123 120.400 -0.224 0.000 2.447 26 D HA 0.098 4.659 4.640 -0.132 0.000 0.265 26 D C 0.466 176.738 176.300 -0.046 0.000 1.250 26 D CA -0.752 53.240 54.000 -0.012 0.000 1.046 26 D CB 0.587 41.528 40.800 0.235 0.000 1.095 26 D HN 0.155 nan 8.370 nan 0.000 0.555 27 D N -0.947 119.469 120.400 0.026 0.000 2.349 27 D HA 0.049 4.610 4.640 -0.132 0.000 0.224 27 D C 1.268 177.562 176.300 -0.009 0.000 1.029 27 D CA 0.264 54.263 54.000 -0.002 0.000 0.879 27 D CB 0.061 40.875 40.800 0.023 0.000 0.906 27 D HN 0.326 nan 8.370 nan 0.000 0.528 28 L N -0.795 120.426 121.223 -0.003 0.000 2.607 28 L HA 0.207 4.468 4.340 -0.132 0.000 0.228 28 L C 1.514 178.371 176.870 -0.021 0.000 1.123 28 L CA 0.216 55.050 54.840 -0.010 0.000 0.890 28 L CB 0.176 42.234 42.059 -0.002 0.000 1.103 28 L HN 0.074 nan 8.230 nan 0.000 0.468 29 G N 0.802 109.581 108.800 -0.035 0.000 2.159 29 G HA2 -0.292 3.589 3.960 -0.132 0.000 0.256 29 G HA3 -0.292 3.589 3.960 -0.132 0.000 0.256 29 G C 0.315 175.192 174.900 -0.039 0.000 0.977 29 G CA -0.236 44.836 45.100 -0.047 0.000 0.652 29 G HN 0.356 nan 8.290 nan 0.000 0.531 30 R N 0.738 121.224 120.500 -0.022 0.000 2.347 30 R HA 0.339 4.599 4.340 -0.132 0.000 0.304 30 R C 0.208 176.503 176.300 -0.008 0.000 1.072 30 R CA -0.097 55.999 56.100 -0.006 0.000 0.980 30 R CB 0.555 30.863 30.300 0.014 0.000 0.986 30 R HN 0.056 nan 8.270 nan 0.000 0.448 31 K N 3.541 123.935 120.400 -0.009 0.000 2.231 31 K HA 0.167 4.408 4.320 -0.132 0.000 0.275 31 K C -0.666 175.949 176.600 0.026 0.000 1.105 31 K CA -0.245 56.038 56.287 -0.006 0.000 0.931 31 K CB 1.044 33.535 32.500 -0.015 0.000 1.296 31 K HN 0.273 nan 8.250 nan 0.000 0.446 32 V N 2.811 122.765 119.914 0.067 0.000 2.370 32 V HA 0.145 4.186 4.120 -0.132 0.000 0.283 32 V C 0.345 176.488 176.094 0.081 0.000 1.023 32 V CA -0.779 61.570 62.300 0.081 0.000 0.857 32 V CB 1.489 33.383 31.823 0.118 0.000 0.985 32 V HN 0.583 nan 8.190 nan 0.000 0.443 33 T N 5.496 120.077 114.554 0.045 0.000 2.761 33 T HA 0.489 4.759 4.350 -0.132 0.000 0.296 33 T C -0.006 174.708 174.700 0.023 0.000 0.934 33 T CA -0.170 61.950 62.100 0.034 0.000 1.091 33 T CB 0.887 69.766 68.868 0.019 0.000 0.896 33 T HN 0.735 nan 8.240 nan 0.000 0.515 34 V N 1.957 121.882 119.914 0.018 0.000 3.074 34 V HA 0.764 4.805 4.120 -0.132 0.000 0.314 34 V C -2.969 173.112 176.094 -0.022 0.000 1.117 34 V CA -3.446 58.847 62.300 -0.011 0.000 1.014 34 V CB 1.535 33.335 31.823 -0.038 0.000 1.057 34 V HN 0.424 nan 8.190 nan 0.000 0.438 35 P HA 0.214 nan 4.420 nan 0.000 0.266 35 P C 0.732 178.000 177.300 -0.053 0.000 1.195 35 P CA 0.716 63.800 63.100 -0.026 0.000 0.768 35 P CB 0.841 32.529 31.700 -0.018 0.000 0.838 36 A N 3.048 125.843 122.820 -0.042 0.000 1.883 36 A HA -0.181 4.059 4.320 -0.132 0.000 0.217 36 A C 0.394 177.807 177.584 -0.284 0.000 1.186 36 A CA 1.702 53.674 52.037 -0.108 0.000 0.624 36 A CB -1.126 17.868 19.000 -0.010 0.000 0.822 36 A HN 0.707 nan 8.150 nan 0.000 0.444 37 H N -0.944 118.118 119.070 -0.013 0.000 2.917 37 H HA 0.331 4.806 4.556 -0.136 0.000 0.279 37 H C -2.833 172.481 175.328 -0.023 0.000 1.211 37 H CA -1.672 54.366 56.048 -0.017 0.000 1.534 37 H CB 1.113 30.868 29.762 -0.011 0.000 1.581 37 H HN 0.241 nan 8.280 nan 0.000 0.510 38 P HA 0.046 nan 4.420 nan 0.000 0.271 38 P C 0.131 177.444 177.300 0.022 0.000 1.220 38 P CA -0.458 62.646 63.100 0.008 0.000 0.768 38 P CB 1.775 33.453 31.700 -0.038 0.000 0.848 39 K N 2.558 122.967 120.400 0.016 0.000 2.365 39 K HA 0.130 4.371 4.320 -0.132 0.000 0.195 39 K C 0.719 177.319 176.600 0.000 0.000 1.079 39 K CA 0.517 56.811 56.287 0.012 0.000 0.979 39 K CB 0.672 33.179 32.500 0.012 0.000 0.929 39 K HN 0.475 nan 8.250 nan 0.000 0.523 40 R N 1.272 121.768 120.500 -0.006 0.000 2.363 40 R HA 0.438 4.698 4.340 -0.132 0.000 0.297 40 R C -0.531 175.758 176.300 -0.019 0.000 1.208 40 R CA -0.219 55.875 56.100 -0.010 0.000 1.121 40 R CB 0.719 31.014 30.300 -0.009 0.000 1.124 40 R HN -0.041 nan 8.270 nan 0.000 0.561 41 I N 2.218 122.774 120.570 -0.023 0.000 2.385 41 I HA 0.266 4.356 4.170 -0.132 0.000 0.294 41 I C 0.085 176.184 176.117 -0.028 0.000 0.988 41 I CA -1.035 60.244 61.300 -0.035 0.000 1.265 41 I CB 1.912 39.885 38.000 -0.046 0.000 1.388 41 I HN 0.088 nan 8.210 nan 0.000 0.480 42 V N 5.035 124.928 119.914 -0.035 0.000 2.398 42 V HA 0.289 4.330 4.120 -0.132 0.000 0.286 42 V C 0.095 176.168 176.094 -0.034 0.000 1.026 42 V CA -0.331 61.951 62.300 -0.030 0.000 0.868 42 V CB 1.642 33.443 31.823 -0.037 0.000 0.982 42 V HN 0.789 nan 8.190 nan 0.000 0.443 43 S N 4.475 120.164 115.700 -0.019 0.000 2.451 43 S HA 0.559 4.950 4.470 -0.132 0.000 0.301 43 S C -0.005 174.599 174.600 0.006 0.000 1.116 43 S CA -0.566 57.625 58.200 -0.015 0.000 1.093 43 S CB 1.152 64.347 63.200 -0.010 0.000 1.017 43 S HN 0.519 nan 8.310 nan 0.000 0.482 44 L N 4.783 125.997 121.223 -0.016 0.000 2.741 44 L HA 0.426 4.686 4.340 -0.132 0.000 0.237 44 L C 0.511 177.343 176.870 -0.062 0.000 1.178 44 L CA 0.350 55.171 54.840 -0.032 0.000 0.973 44 L CB -0.327 41.682 42.059 -0.084 0.000 1.255 44 L HN 0.748 nan 8.230 nan 0.000 0.498 45 H N -0.519 118.476 119.070 -0.126 0.000 3.149 45 H HA 0.082 4.558 4.556 -0.133 0.000 0.334 45 H C -0.038 175.318 175.328 0.047 0.000 1.000 45 H CA -0.345 55.610 56.048 -0.155 0.000 1.415 45 H CB 1.618 31.198 29.762 -0.303 0.000 1.819 45 H HN 0.179 nan 8.280 nan 0.000 0.486 46 D N 4.567 124.966 120.400 -0.002 0.000 2.092 46 D HA -0.193 4.367 4.640 -0.132 0.000 0.193 46 D C 1.918 178.058 176.300 -0.267 0.000 0.994 46 D CA 0.891 54.811 54.000 -0.133 0.000 0.828 46 D CB -0.005 40.710 40.800 -0.142 0.000 0.963 46 D HN 0.492 nan 8.370 nan 0.000 0.450 47 L N -0.387 120.536 121.223 -0.500 0.000 2.056 47 L HA -0.089 4.171 4.340 -0.132 0.000 0.207 47 L C 1.322 178.114 176.870 -0.130 0.000 1.078 47 L CA 1.632 56.291 54.840 -0.301 0.000 0.749 47 L CB -0.175 41.708 42.059 -0.293 0.000 0.901 47 L HN -0.032 nan 8.230 nan 0.000 0.433 48 D N -1.898 118.484 120.400 -0.030 0.000 2.469 48 D HA 0.215 4.776 4.640 -0.132 0.000 0.213 48 D C 1.643 177.974 176.300 0.052 0.000 1.135 48 D CA 0.344 54.422 54.000 0.129 0.000 0.834 48 D CB 1.029 42.025 40.800 0.327 0.000 1.009 48 D HN 0.253 nan 8.370 nan 0.000 0.507 49 I N -0.709 119.863 120.570 0.004 0.000 3.739 49 I HA -0.047 4.044 4.170 -0.132 0.000 0.272 49 I C 1.885 177.948 176.117 -0.090 0.000 1.167 49 I CA 0.391 61.657 61.300 -0.056 0.000 1.386 49 I CB 0.093 38.073 38.000 -0.033 0.000 1.490 49 I HN -0.218 nan 8.210 nan 0.000 0.452 50 T N 1.895 116.406 114.554 -0.073 0.000 2.708 50 T HA -0.071 4.200 4.350 -0.132 0.000 0.266 50 T C 1.952 176.600 174.700 -0.086 0.000 1.037 50 T CA 1.540 63.594 62.100 -0.076 0.000 1.146 50 T CB -0.218 68.608 68.868 -0.070 0.000 0.865 50 T HN 0.150 nan 8.240 nan 0.000 0.435 51 I N 1.326 121.845 120.570 -0.085 0.000 2.127 51 I HA -0.127 3.963 4.170 -0.132 0.000 0.241 51 I C -0.727 175.365 176.117 -0.041 0.000 1.075 51 I CA 1.340 62.609 61.300 -0.051 0.000 1.334 51 I CB -1.184 36.797 38.000 -0.032 0.000 1.040 51 I HN 0.188 nan 8.210 nan 0.000 0.405 52 P HA -0.184 nan 4.420 nan 0.000 0.216 52 P C 1.927 179.052 177.300 -0.291 0.000 1.153 52 P CA 1.510 64.374 63.100 -0.393 0.000 0.858 52 P CB 0.005 31.245 31.700 -0.767 0.000 0.789 53 L N -1.480 119.626 121.223 -0.195 0.000 2.017 53 L HA -0.190 4.071 4.340 -0.132 0.000 0.208 53 L C 2.411 179.245 176.870 -0.060 0.000 1.073 53 L CA 1.460 56.227 54.840 -0.121 0.000 0.745 53 L CB -0.850 41.152 42.059 -0.095 0.000 0.894 53 L HN -0.059 nan 8.230 nan 0.000 0.432 54 I N -0.405 120.139 120.570 -0.045 0.000 2.163 54 I HA -0.308 3.783 4.170 -0.132 0.000 0.243 54 I C 2.498 178.626 176.117 0.019 0.000 1.085 54 I CA 1.443 62.734 61.300 -0.015 0.000 1.347 54 I CB -0.387 37.600 38.000 -0.021 0.000 1.044 54 I HN 0.287 nan 8.210 nan 0.000 0.408 55 E N 0.528 120.762 120.200 0.056 0.000 2.153 55 E HA -0.174 4.096 4.350 -0.132 0.000 0.194 55 E C 2.141 178.815 176.600 0.123 0.000 0.988 55 E CA 1.045 57.522 56.400 0.129 0.000 0.811 55 E CB -0.064 29.811 29.700 0.290 0.000 0.746 55 E HN 0.528 nan 8.360 nan 0.000 0.466 56 L N -0.545 120.730 121.223 0.088 0.000 2.591 56 L HA 0.087 4.348 4.340 -0.132 0.000 0.228 56 L C 1.332 178.222 176.870 0.033 0.000 1.133 56 L CA 0.407 55.288 54.840 0.070 0.000 0.880 56 L CB 0.185 42.265 42.059 0.035 0.000 1.033 56 L HN 0.260 nan 8.230 nan 0.000 0.450 57 G N 0.546 109.359 108.800 0.022 0.000 2.141 57 G HA2 -0.242 3.638 3.960 -0.132 0.000 0.242 57 G HA3 -0.242 3.638 3.960 -0.132 0.000 0.242 57 G C 0.352 175.255 174.900 0.005 0.000 0.982 57 G CA 0.159 45.267 45.100 0.013 0.000 0.662 57 G HN 0.281 nan 8.290 nan 0.000 0.527 58 V N -2.084 117.828 119.914 -0.004 0.000 2.454 58 V HA 0.557 4.598 4.120 -0.132 0.000 0.255 58 V C -1.717 174.365 176.094 -0.020 0.000 1.009 58 V CA -1.921 60.373 62.300 -0.009 0.000 1.149 58 V CB 0.997 32.815 31.823 -0.009 0.000 1.418 58 V HN 0.165 nan 8.190 nan 0.000 0.567 59 P HA 0.304 nan 4.420 nan 0.000 0.269 59 P C -2.471 174.820 177.300 -0.014 0.000 1.215 59 P CA -0.660 62.428 63.100 -0.018 0.000 0.780 59 P CB 0.290 31.983 31.700 -0.011 0.000 0.898 60 P HA 0.019 nan 4.420 nan 0.000 0.276 60 P C 1.040 178.348 177.300 0.014 0.000 1.252 60 P CA -0.284 62.812 63.100 -0.007 0.000 0.802 60 P CB 0.648 32.343 31.700 -0.008 0.000 1.035 61 V N -1.962 117.958 119.914 0.011 0.000 2.871 61 V HA 0.319 4.360 4.120 -0.132 0.000 0.256 61 V C 0.714 176.830 176.094 0.037 0.000 1.082 61 V CA 1.261 63.573 62.300 0.021 0.000 1.105 61 V CB -1.207 30.621 31.823 0.007 0.000 0.713 61 V HN 0.704 nan 8.190 nan 0.000 0.473 62 A N -0.777 122.063 122.820 0.034 0.000 2.574 62 A HA 0.803 5.044 4.320 -0.132 0.000 0.297 62 A C -0.625 176.995 177.584 0.060 0.000 1.062 62 A CA 0.162 52.225 52.037 0.043 0.000 0.686 62 A CB 1.901 20.891 19.000 -0.017 0.000 1.285 62 A HN 0.495 nan 8.150 nan 0.000 0.403 63 S N 0.234 116.008 115.700 0.123 0.000 2.536 63 S HA 0.486 4.877 4.470 -0.132 0.000 0.271 63 S C -0.577 174.103 174.600 0.133 0.000 1.134 63 S CA -0.578 57.712 58.200 0.149 0.000 0.897 63 S CB 0.828 64.143 63.200 0.192 0.000 1.094 63 S HN 1.105 nan 8.310 nan 0.000 0.473 64 H N 2.332 121.395 119.070 -0.011 0.000 3.073 64 H HA 0.355 4.831 4.556 -0.134 0.000 0.340 64 H C 0.228 175.666 175.328 0.182 0.000 1.054 64 H CA 1.667 57.700 56.048 -0.025 0.000 1.372 64 H CB 0.211 29.956 29.762 -0.029 0.000 1.314 64 H HN 0.838 nan 8.280 nan 0.000 0.603 65 G N 3.953 112.528 108.800 -0.374 0.000 2.682 65 G HA2 0.378 4.258 3.960 -0.132 0.000 0.303 65 G HA3 0.378 4.258 3.960 -0.132 0.000 0.303 65 G C -1.180 173.564 174.900 -0.259 0.000 1.341 65 G CA -0.867 44.178 45.100 -0.093 0.000 0.784 65 G HN 0.546 nan 8.290 nan 0.000 0.497 66 R N -0.708 119.540 120.500 -0.421 0.000 2.856 66 R HA 0.814 5.075 4.340 -0.132 0.000 0.258 66 R C -0.912 175.145 176.300 -0.405 0.000 1.066 66 R CA -0.584 55.187 56.100 -0.548 0.000 1.045 66 R CB 1.132 30.787 30.300 -1.076 0.000 1.178 66 R HN 0.501 nan 8.270 nan 0.000 0.499 67 T N 1.638 116.100 114.554 -0.154 0.000 2.879 67 T HA 0.436 4.707 4.350 -0.132 0.000 0.290 67 T C 0.085 174.848 174.700 0.105 0.000 0.993 67 T CA -0.770 61.324 62.100 -0.011 0.000 0.975 67 T CB 1.849 70.753 68.868 0.060 0.000 0.981 67 T HN 0.230 nan 8.240 nan 0.000 0.439 68 R N 2.680 123.273 120.500 0.154 0.000 2.679 68 R HA 0.191 4.452 4.340 -0.132 0.000 0.269 68 R C -1.534 174.792 176.300 0.043 0.000 1.076 68 R CA -1.643 54.541 56.100 0.140 0.000 1.160 68 R CB 0.040 30.387 30.300 0.078 0.000 1.054 68 R HN 0.339 nan 8.270 nan 0.000 0.507 69 P HA -0.197 nan 4.420 nan 0.000 0.218 69 P C 0.340 177.638 177.300 -0.005 0.000 1.146 69 P CA 1.389 64.501 63.100 0.020 0.000 0.813 69 P CB 0.067 31.780 31.700 0.022 0.000 0.778 70 D N -2.283 118.104 120.400 -0.022 0.000 2.340 70 D HA 0.078 4.638 4.640 -0.132 0.000 0.220 70 D C 1.449 177.702 176.300 -0.078 0.000 1.039 70 D CA 0.743 54.718 54.000 -0.041 0.000 0.866 70 D CB -0.756 40.019 40.800 -0.041 0.000 0.913 70 D HN 0.232 nan 8.370 nan 0.000 0.523 71 G N 0.030 108.765 108.800 -0.108 0.000 2.194 71 G HA2 -0.262 3.619 3.960 -0.132 0.000 0.236 71 G HA3 -0.262 3.619 3.960 -0.132 0.000 0.236 71 G C 0.388 175.008 174.900 -0.466 0.000 0.987 71 G CA 0.280 45.259 45.100 -0.201 0.000 0.635 71 G HN 0.806 nan 8.290 nan 0.000 0.520 72 S N 1.052 116.540 115.700 -0.353 0.000 2.585 72 S HA 0.637 5.028 4.470 -0.132 0.000 0.273 72 S C 0.024 174.334 174.600 -0.483 0.000 1.339 72 S CA -0.439 57.511 58.200 -0.418 0.000 1.028 72 S CB 1.087 64.194 63.200 -0.156 0.000 0.906 72 S HN 0.433 nan 8.310 nan 0.000 0.528 73 H N 1.171 120.156 119.070 -0.141 0.000 2.529 73 H HA 0.667 5.143 4.556 -0.133 0.000 0.348 73 H C -0.579 174.906 175.328 0.262 0.000 1.152 73 H CA -0.669 55.227 56.048 -0.254 0.000 1.202 73 H CB 1.362 30.506 29.762 -1.031 0.000 1.562 73 H HN 0.783 nan 8.280 nan 0.000 0.515 74 F N -0.818 119.288 119.950 0.260 0.000 2.619 74 F HA 0.488 4.934 4.527 -0.135 0.000 0.308 74 F C -1.196 174.641 175.800 0.062 0.000 1.097 74 F CA -1.256 56.849 58.000 0.174 0.000 0.953 74 F CB 0.639 39.652 39.000 0.021 0.000 1.287 74 F HN 0.281 nan 8.300 nan 0.000 0.446 75 I N 3.513 123.930 120.570 -0.255 0.000 2.436 75 I HA 0.206 4.296 4.170 -0.132 0.000 0.289 75 I C 0.760 176.843 176.117 -0.057 0.000 1.083 75 I CA -0.207 60.894 61.300 -0.331 0.000 1.372 75 I CB 0.613 38.328 38.000 -0.475 0.000 1.408 75 I HN 0.671 nan 8.210 nan 0.000 0.516 76 R N 5.321 125.745 120.500 -0.127 0.000 2.480 76 R HA -0.013 4.247 4.340 -0.132 0.000 0.303 76 R C 0.659 176.982 176.300 0.038 0.000 0.985 76 R CA 0.653 56.788 56.100 0.057 0.000 1.051 76 R CB 0.239 30.518 30.300 -0.035 0.000 0.935 76 R HN 0.879 nan 8.270 nan 0.000 0.410 77 S N 1.677 117.434 115.700 0.095 0.000 3.261 77 S HA -0.201 4.189 4.470 -0.132 0.000 0.287 77 S C 1.165 175.757 174.600 -0.014 0.000 1.281 77 S CA 0.971 59.178 58.200 0.012 0.000 1.053 77 S CB -1.318 61.866 63.200 -0.026 0.000 1.251 77 S HN 0.998 nan 8.310 nan 0.000 0.659 78 G N 1.177 109.966 108.800 -0.018 0.000 2.434 78 G HA2 0.079 3.959 3.960 -0.132 0.000 0.214 78 G HA3 0.079 3.959 3.960 -0.132 0.000 0.214 78 G C 1.513 176.387 174.900 -0.044 0.000 1.202 78 G CA 1.127 46.190 45.100 -0.061 0.000 0.788 78 G HN 0.939 nan 8.290 nan 0.000 0.539 79 A N 0.265 123.065 122.820 -0.034 0.000 1.902 79 A HA 0.064 4.304 4.320 -0.132 0.000 0.217 79 A C 2.368 179.939 177.584 -0.022 0.000 1.181 79 A CA 1.702 53.722 52.037 -0.029 0.000 0.623 79 A CB -0.472 18.510 19.000 -0.030 0.000 0.818 79 A HN 0.433 nan 8.150 nan 0.000 0.443 80 L N -0.698 120.512 121.223 -0.022 0.000 2.083 80 L HA -0.038 4.223 4.340 -0.132 0.000 0.209 80 L C 1.980 178.844 176.870 -0.012 0.000 1.083 80 L CA 1.738 56.566 54.840 -0.019 0.000 0.752 80 L CB -0.249 41.794 42.059 -0.026 0.000 0.899 80 L HN 0.393 nan 8.230 nan 0.000 0.433 81 L N -2.019 119.197 121.223 -0.012 0.000 2.556 81 L HA 0.121 4.382 4.340 -0.132 0.000 0.226 81 L C 1.562 178.437 176.870 0.008 0.000 1.089 81 L CA 0.935 55.774 54.840 -0.001 0.000 0.864 81 L CB -0.191 41.867 42.059 -0.002 0.000 1.067 81 L HN 0.457 nan 8.230 nan 0.000 0.477 82 T N -6.254 108.299 114.554 -0.001 0.000 3.046 82 T HA 0.228 4.498 4.350 -0.132 0.000 0.270 82 T C 1.348 176.046 174.700 -0.005 0.000 0.920 82 T CA 0.558 62.659 62.100 0.002 0.000 0.874 82 T CB 0.935 69.801 68.868 -0.002 0.000 1.214 82 T HN 0.202 nan 8.240 nan 0.000 0.536 83 G N 1.146 109.939 108.800 -0.011 0.000 2.148 83 G HA2 -0.198 3.682 3.960 -0.132 0.000 0.254 83 G HA3 -0.198 3.682 3.960 -0.132 0.000 0.254 83 G C -0.030 174.859 174.900 -0.018 0.000 0.981 83 G CA 0.182 45.275 45.100 -0.012 0.000 0.670 83 G HN 0.944 nan 8.290 nan 0.000 0.528 84 V N 0.511 120.406 119.914 -0.032 0.000 2.448 84 V HA 0.771 4.811 4.120 -0.132 0.000 0.295 84 V C -0.143 175.898 176.094 -0.089 0.000 1.025 84 V CA -0.604 61.668 62.300 -0.047 0.000 0.859 84 V CB 1.904 33.700 31.823 -0.045 0.000 0.988 84 V HN 0.309 nan 8.190 nan 0.000 0.431 85 D N 1.573 121.920 120.400 -0.089 0.000 2.744 85 D HA 0.435 4.995 4.640 -0.132 0.000 0.304 85 D C 0.545 176.777 176.300 -0.112 0.000 1.179 85 D CA -0.586 53.317 54.000 -0.162 0.000 1.024 85 D CB 1.718 42.483 40.800 -0.058 0.000 1.453 85 D HN 0.177 nan 8.370 nan 0.000 0.529 86 F N 0.701 120.687 119.950 0.062 0.000 2.171 86 F HA -0.076 4.374 4.527 -0.128 0.000 0.300 86 F C 1.959 177.788 175.800 0.048 0.000 1.090 86 F CA 1.248 59.285 58.000 0.062 0.000 1.293 86 F CB -0.509 38.540 39.000 0.083 0.000 1.013 86 F HN 0.334 nan 8.300 nan 0.000 0.486 87 D N -0.935 119.590 120.400 0.210 0.000 2.363 87 D HA -0.105 4.456 4.640 -0.132 0.000 0.220 87 D C 0.817 177.164 176.300 0.078 0.000 0.994 87 D CA 0.643 54.719 54.000 0.126 0.000 0.890 87 D CB -0.923 39.933 40.800 0.093 0.000 0.906 87 D HN 0.376 nan 8.370 nan 0.000 0.530 88 N N -0.179 118.559 118.700 0.065 0.000 2.299 88 N HA 0.036 4.697 4.740 -0.132 0.000 0.246 88 N C -0.618 174.915 175.510 0.039 0.000 1.254 88 N CA -0.270 52.804 53.050 0.041 0.000 0.879 88 N CB 0.225 38.725 38.487 0.022 0.000 1.214 88 N HN 0.174 nan 8.380 nan 0.000 0.510 89 S N -1.703 114.033 115.700 0.060 0.000 2.794 89 S HA 0.517 4.907 4.470 -0.132 0.000 0.299 89 S C -0.095 174.551 174.600 0.076 0.000 1.179 89 S CA -0.555 57.678 58.200 0.055 0.000 0.838 89 S CB 1.030 64.254 63.200 0.039 0.000 1.206 89 S HN -0.072 nan 8.310 nan 0.000 0.523 90 S N 0.140 115.879 115.700 0.065 0.000 2.577 90 S HA 0.361 4.752 4.470 -0.132 0.000 0.219 90 S C 0.261 174.917 174.600 0.093 0.000 0.962 90 S CA -0.412 57.828 58.200 0.068 0.000 0.921 90 S CB -0.719 62.507 63.200 0.042 0.000 0.789 90 S HN 0.556 nan 8.310 nan 0.000 0.497 91 I N 2.653 123.304 120.570 0.134 0.000 2.452 91 I HA 0.249 4.340 4.170 -0.132 0.000 0.287 91 I C 0.523 176.824 176.117 0.307 0.000 1.079 91 I CA -0.478 60.937 61.300 0.192 0.000 1.387 91 I CB 0.565 38.669 38.000 0.173 0.000 1.404 91 I HN 0.092 nan 8.210 nan 0.000 0.522 92 A N 7.068 129.995 122.820 0.179 0.000 2.331 92 A HA 0.385 4.625 4.320 -0.132 0.000 0.283 92 A C -0.553 177.013 177.584 -0.029 0.000 1.142 92 A CA -0.389 51.687 52.037 0.064 0.000 0.812 92 A CB 0.317 19.315 19.000 -0.002 0.000 1.074 92 A HN 0.606 nan 8.150 nan 0.000 0.497 93 F N 3.807 123.402 119.950 -0.591 0.000 2.504 93 F HA 0.398 4.844 4.527 -0.134 0.000 0.369 93 F C 0.788 176.318 175.800 -0.450 0.000 1.082 93 F CA -0.458 56.991 58.000 -0.917 0.000 1.216 93 F CB 0.570 38.696 39.000 -1.456 0.000 1.108 93 F HN 0.516 nan 8.300 nan 0.000 0.554 94 I N 3.501 123.473 120.570 -0.997 0.000 3.947 94 I HA 0.703 4.794 4.170 -0.132 0.000 0.327 94 I C 0.291 175.866 176.117 -0.903 0.000 1.519 94 I CA 0.028 60.868 61.300 -0.766 0.000 1.122 94 I CB -0.061 37.731 38.000 -0.347 0.000 1.146 94 I HN 0.811 nan 8.210 nan 0.000 0.442 95 G N 0.435 108.195 108.800 -1.734 0.000 2.406 95 G HA2 0.022 3.903 3.960 -0.132 0.000 0.680 95 G HA3 0.022 3.903 3.960 -0.132 0.000 0.680 95 G C -0.436 174.244 174.900 -0.367 0.000 1.338 95 G CA -0.122 44.438 45.100 -0.900 0.000 0.941 95 G HN 0.063 nan 8.290 nan 0.000 0.633 96 T N 0.407 114.970 114.554 0.015 0.000 3.571 96 T HA 0.505 4.776 4.350 -0.132 0.000 0.217 96 T C 2.679 177.494 174.700 0.192 0.000 0.925 96 T CA 1.974 64.163 62.100 0.148 0.000 1.376 96 T CB -0.507 68.458 68.868 0.162 0.000 1.375 96 T HN 1.538 nan 8.240 nan 0.000 0.404 97 A N 1.439 124.328 122.820 0.115 0.000 1.874 97 A HA 0.148 4.389 4.320 -0.132 0.000 0.214 97 A C 0.204 177.810 177.584 0.036 0.000 1.189 97 A CA 0.998 53.081 52.037 0.077 0.000 0.615 97 A CB -0.472 18.564 19.000 0.061 0.000 0.830 97 A HN 0.565 nan 8.150 nan 0.000 0.443 98 D N -1.280 119.129 120.400 0.017 0.000 2.256 98 D HA 0.530 5.091 4.640 -0.132 0.000 0.246 98 D C -0.773 175.495 176.300 -0.053 0.000 1.042 98 D CA -0.430 53.560 54.000 -0.016 0.000 0.841 98 D CB 1.795 42.585 40.800 -0.017 0.000 1.223 98 D HN 0.149 nan 8.370 nan 0.000 0.470 99 I N 1.389 121.919 120.570 -0.067 0.000 2.662 99 I HA 0.076 4.167 4.170 -0.132 0.000 0.291 99 I C 0.011 176.057 176.117 -0.119 0.000 1.046 99 I CA -0.181 61.053 61.300 -0.111 0.000 1.361 99 I CB 0.970 38.915 38.000 -0.092 0.000 1.429 99 I HN 0.300 nan 8.210 nan 0.000 0.558 100 D N 6.954 127.255 120.400 -0.166 0.000 2.468 100 D HA 0.103 4.663 4.640 -0.132 0.000 0.218 100 D C 1.211 177.447 176.300 -0.106 0.000 1.155 100 D CA -0.102 53.815 54.000 -0.139 0.000 0.924 100 D CB 0.428 41.118 40.800 -0.184 0.000 1.029 100 D HN 0.306 nan 8.370 nan 0.000 0.515 101 I N 2.492 123.016 120.570 -0.077 0.000 2.208 101 I HA -0.236 3.855 4.170 -0.132 0.000 0.245 101 I C 1.930 178.014 176.117 -0.056 0.000 1.097 101 I CA 1.109 62.372 61.300 -0.061 0.000 1.363 101 I CB -0.488 37.484 38.000 -0.047 0.000 1.051 101 I HN 0.484 nan 8.210 nan 0.000 0.413 102 E N 0.769 120.938 120.200 -0.052 0.000 2.110 102 E HA -0.184 4.086 4.350 -0.132 0.000 0.193 102 E C 2.297 178.867 176.600 -0.049 0.000 0.988 102 E CA 1.346 57.720 56.400 -0.044 0.000 0.804 102 E CB -0.081 29.597 29.700 -0.037 0.000 0.745 102 E HN 0.507 nan 8.360 nan 0.000 0.458 103 A N 1.008 123.788 122.820 -0.066 0.000 1.929 103 A HA -0.121 4.119 4.320 -0.132 0.000 0.216 103 A C 2.130 179.673 177.584 -0.067 0.000 1.176 103 A CA 0.778 52.772 52.037 -0.072 0.000 0.628 103 A CB -0.434 18.503 19.000 -0.105 0.000 0.816 103 A HN 0.116 nan 8.150 nan 0.000 0.444 104 I N -0.349 120.178 120.570 -0.072 0.000 2.179 104 I HA -0.232 3.858 4.170 -0.132 0.000 0.242 104 I C 2.350 178.441 176.117 -0.044 0.000 1.088 104 I CA 1.236 62.500 61.300 -0.059 0.000 1.357 104 I CB -0.484 37.479 38.000 -0.061 0.000 1.051 104 I HN 0.143 nan 8.210 nan 0.000 0.409 105 V N 1.233 121.123 119.914 -0.041 0.000 2.287 105 V HA -0.341 3.699 4.120 -0.132 0.000 0.248 105 V C 2.728 178.805 176.094 -0.028 0.000 1.053 105 V CA 2.188 64.469 62.300 -0.031 0.000 1.027 105 V CB -1.083 30.722 31.823 -0.029 0.000 0.646 105 V HN 0.533 nan 8.190 nan 0.000 0.447 106 A N -0.194 122.608 122.820 -0.030 0.000 1.969 106 A HA -0.026 4.215 4.320 -0.132 0.000 0.218 106 A C 2.313 179.883 177.584 -0.023 0.000 1.169 106 A CA 1.700 53.722 52.037 -0.025 0.000 0.635 106 A CB -0.635 18.350 19.000 -0.026 0.000 0.810 106 A HN 0.605 nan 8.150 nan 0.000 0.445 107 A N -0.590 122.214 122.820 -0.027 0.000 2.172 107 A HA 0.077 4.318 4.320 -0.132 0.000 0.216 107 A C 1.017 178.590 177.584 -0.018 0.000 1.154 107 A CA 0.938 52.962 52.037 -0.023 0.000 0.701 107 A CB -0.566 18.418 19.000 -0.028 0.000 0.789 107 A HN 0.528 nan 8.150 nan 0.000 0.465 108 K N -1.009 119.380 120.400 -0.019 0.000 3.689 108 K HA -0.135 4.106 4.320 -0.132 0.000 0.276 108 K C -2.592 173.998 176.600 -0.016 0.000 0.932 108 K CA 0.554 56.831 56.287 -0.016 0.000 0.758 108 K CB -1.556 30.936 32.500 -0.012 0.000 1.500 108 K HN 0.491 nan 8.250 nan 0.000 0.448 109 P HA 0.082 nan 4.420 nan 0.000 0.277 109 P C -0.144 177.143 177.300 -0.021 0.000 1.240 109 P CA -0.157 62.930 63.100 -0.022 0.000 0.798 109 P CB 0.773 32.456 31.700 -0.028 0.000 0.979 110 D N 0.335 120.722 120.400 -0.021 0.000 2.301 110 D HA 0.118 4.679 4.640 -0.132 0.000 0.206 110 D C 0.297 176.579 176.300 -0.031 0.000 0.979 110 D CA 1.003 54.991 54.000 -0.021 0.000 0.874 110 D CB 0.182 40.973 40.800 -0.015 0.000 0.968 110 D HN 0.166 nan 8.370 nan 0.000 0.510 111 L N 0.474 121.674 121.223 -0.039 0.000 2.513 111 L HA 0.410 4.670 4.340 -0.132 0.000 0.261 111 L C -1.803 175.034 176.870 -0.055 0.000 0.945 111 L CA -0.534 54.273 54.840 -0.055 0.000 0.848 111 L CB 2.221 44.233 42.059 -0.078 0.000 1.334 111 L HN -0.248 nan 8.230 nan 0.000 0.407 112 I N 5.541 126.077 120.570 -0.055 0.000 2.404 112 I HA 0.496 4.587 4.170 -0.132 0.000 0.293 112 I C -0.666 175.413 176.117 -0.064 0.000 0.992 112 I CA -0.471 60.797 61.300 -0.054 0.000 1.149 112 I CB 1.744 39.717 38.000 -0.045 0.000 1.315 112 I HN 0.446 nan 8.210 nan 0.000 0.446 113 I N 5.133 125.662 120.570 -0.067 0.000 2.389 113 I HA 0.399 4.490 4.170 -0.132 0.000 0.288 113 I C 0.057 176.136 176.117 -0.064 0.000 0.999 113 I CA -0.160 61.096 61.300 -0.074 0.000 1.129 113 I CB 1.941 39.886 38.000 -0.092 0.000 1.288 113 I HN 0.537 nan 8.210 nan 0.000 0.444 114 T N 4.781 119.299 114.554 -0.060 0.000 2.773 114 T HA 0.557 4.828 4.350 -0.132 0.000 0.278 114 T C -0.982 173.667 174.700 -0.085 0.000 1.011 114 T CA -0.422 61.632 62.100 -0.077 0.000 1.014 114 T CB 1.774 70.601 68.868 -0.069 0.000 1.293 114 T HN 0.626 nan 8.240 nan 0.000 0.554 115 E N 0.497 120.623 120.200 -0.122 0.000 2.317 115 E HA 0.333 4.603 4.350 -0.132 0.000 0.270 115 E C -2.056 174.501 176.600 -0.072 0.000 0.885 115 E CA -2.138 54.193 56.400 -0.115 0.000 0.760 115 E CB 2.341 31.860 29.700 -0.301 0.000 1.227 115 E HN 0.254 nan 8.360 nan 0.000 0.434 116 P HA -0.172 nan 4.420 nan 0.000 0.219 116 P C 0.934 178.219 177.300 -0.026 0.000 1.146 116 P CA 1.406 64.497 63.100 -0.015 0.000 0.808 116 P CB 0.090 31.791 31.700 0.002 0.000 0.779 117 T N -4.958 109.579 114.554 -0.029 0.000 3.145 117 T HA 0.211 4.482 4.350 -0.132 0.000 0.255 117 T C 0.824 175.478 174.700 -0.076 0.000 1.039 117 T CA -0.433 61.647 62.100 -0.035 0.000 0.928 117 T CB -0.254 68.614 68.868 0.001 0.000 1.029 117 T HN -0.198 nan 8.240 nan 0.000 0.554 118 R N 2.158 122.592 120.500 -0.112 0.000 2.543 118 R HA 0.277 4.537 4.340 -0.132 0.000 0.277 118 R C 1.205 177.457 176.300 -0.080 0.000 1.074 118 R CA -0.374 55.649 56.100 -0.128 0.000 1.076 118 R CB 0.243 30.453 30.300 -0.151 0.000 0.993 118 R HN 0.285 nan 8.270 nan 0.000 0.459 119 N N 0.304 118.962 118.700 -0.070 0.000 2.188 119 N HA -0.123 4.538 4.740 -0.132 0.000 0.184 119 N C 0.322 175.806 175.510 -0.042 0.000 1.018 119 N CA 1.022 54.045 53.050 -0.045 0.000 0.858 119 N CB 0.153 38.620 38.487 -0.033 0.000 0.989 119 N HN 0.487 nan 8.380 nan 0.000 0.426 120 T N 2.697 117.220 114.554 -0.051 0.000 2.853 120 T HA 0.167 4.437 4.350 -0.132 0.000 0.298 120 T C -2.616 172.060 174.700 -0.041 0.000 0.978 120 T CA -1.411 60.662 62.100 -0.045 0.000 1.152 120 T CB 0.992 69.829 68.868 -0.051 0.000 0.914 120 T HN -0.037 nan 8.240 nan 0.000 0.539 121 P HA 0.105 nan 4.420 nan 0.000 0.268 121 P C 1.193 178.476 177.300 -0.028 0.000 1.204 121 P CA -0.563 62.520 63.100 -0.028 0.000 0.768 121 P CB 0.388 32.074 31.700 -0.023 0.000 0.842 122 I N 2.826 123.380 120.570 -0.026 0.000 2.361 122 I HA -0.219 3.872 4.170 -0.132 0.000 0.251 122 I C 1.215 177.321 176.117 -0.019 0.000 1.133 122 I CA 1.889 63.176 61.300 -0.023 0.000 1.413 122 I CB -0.566 37.423 38.000 -0.018 0.000 1.073 122 I HN 0.380 nan 8.210 nan 0.000 0.424 123 E N 0.021 120.211 120.200 -0.017 0.000 2.265 123 E HA -0.215 4.056 4.350 -0.132 0.000 0.196 123 E C 2.209 178.799 176.600 -0.017 0.000 0.996 123 E CA 0.777 57.168 56.400 -0.015 0.000 0.832 123 E CB -0.286 29.406 29.700 -0.013 0.000 0.756 123 E HN 0.408 nan 8.360 nan 0.000 0.491 124 R N 0.274 120.762 120.500 -0.020 0.000 2.062 124 R HA 0.002 4.262 4.340 -0.132 0.000 0.229 124 R C 1.992 178.277 176.300 -0.024 0.000 1.128 124 R CA 0.795 56.882 56.100 -0.022 0.000 0.960 124 R CB -0.142 30.143 30.300 -0.025 0.000 0.855 124 R HN 0.169 nan 8.270 nan 0.000 0.432 125 L N 0.638 121.845 121.223 -0.027 0.000 2.083 125 L HA -0.138 4.123 4.340 -0.132 0.000 0.209 125 L C 2.200 179.056 176.870 -0.023 0.000 1.083 125 L CA 1.409 56.232 54.840 -0.029 0.000 0.752 125 L CB -0.443 41.597 42.059 -0.033 0.000 0.899 125 L HN 0.307 nan 8.230 nan 0.000 0.433 126 E N 0.376 120.565 120.200 -0.019 0.000 2.209 126 E HA -0.234 4.037 4.350 -0.132 0.000 0.196 126 E C 1.951 178.542 176.600 -0.014 0.000 0.993 126 E CA 1.012 57.404 56.400 -0.014 0.000 0.819 126 E CB 0.036 29.729 29.700 -0.011 0.000 0.745 126 E HN 0.467 nan 8.360 nan 0.000 0.477 127 K N -0.147 120.244 120.400 -0.016 0.000 2.366 127 K HA -0.006 4.235 4.320 -0.132 0.000 0.198 127 K C 1.755 178.345 176.600 -0.016 0.000 1.044 127 K CA 0.544 56.822 56.287 -0.015 0.000 0.973 127 K CB 0.280 32.771 32.500 -0.016 0.000 0.767 127 K HN 0.158 nan 8.250 nan 0.000 0.475 128 I N -0.014 120.545 120.570 -0.019 0.000 2.685 128 I HA 0.055 4.145 4.170 -0.132 0.000 0.251 128 I C 0.727 176.832 176.117 -0.020 0.000 1.102 128 I CA -0.019 61.269 61.300 -0.021 0.000 1.442 128 I CB 0.406 38.391 38.000 -0.026 0.000 1.194 128 I HN -0.035 nan 8.210 nan 0.000 0.448 129 A N -0.192 122.616 122.820 -0.021 0.000 2.599 129 A HA 0.619 4.860 4.320 -0.132 0.000 0.290 129 A C -2.732 174.840 177.584 -0.019 0.000 1.101 129 A CA -1.079 50.946 52.037 -0.020 0.000 0.674 129 A CB 0.273 19.258 19.000 -0.024 0.000 1.277 129 A HN -0.181 nan 8.150 nan 0.000 0.419 130 P HA 0.239 nan 4.420 nan 0.000 0.262 130 P C -0.503 176.783 177.300 -0.023 0.000 1.182 130 P CA 0.883 63.974 63.100 -0.016 0.000 0.761 130 P CB 0.429 32.118 31.700 -0.017 0.000 0.795 131 T N 2.461 117.007 114.554 -0.014 0.000 2.848 131 T HA 0.525 4.795 4.350 -0.132 0.000 0.285 131 T C -0.372 174.328 174.700 0.001 0.000 0.995 131 T CA -0.545 61.544 62.100 -0.019 0.000 0.970 131 T CB 1.168 70.026 68.868 -0.018 0.000 0.976 131 T HN 0.234 nan 8.240 nan 0.000 0.441 132 V N 0.244 120.151 119.914 -0.011 0.000 2.735 132 V HA 0.895 4.935 4.120 -0.132 0.000 0.310 132 V C -0.205 175.906 176.094 0.029 0.000 1.061 132 V CA -0.804 61.519 62.300 0.037 0.000 0.913 132 V CB 1.986 33.809 31.823 0.001 0.000 1.005 132 V HN 0.780 nan 8.190 nan 0.000 0.428 133 S N 4.760 120.502 115.700 0.070 0.000 2.433 133 S HA 0.750 5.141 4.470 -0.132 0.000 0.310 133 S C -0.654 173.995 174.600 0.081 0.000 1.097 133 S CA -0.650 57.575 58.200 0.042 0.000 1.103 133 S CB 0.468 63.681 63.200 0.022 0.000 0.992 133 S HN 0.645 nan 8.310 nan 0.000 0.469 134 I N 4.285 124.889 120.570 0.057 0.000 2.362 134 I HA 0.294 4.385 4.170 -0.132 0.000 0.289 134 I C 0.058 176.225 176.117 0.083 0.000 0.994 134 I CA -0.847 60.505 61.300 0.087 0.000 1.158 134 I CB 1.442 39.485 38.000 0.071 0.000 1.315 134 I HN 0.627 nan 8.210 nan 0.000 0.451 135 D N 5.579 126.026 120.400 0.078 0.000 2.367 135 D HA -0.005 4.556 4.640 -0.132 0.000 0.255 135 D C 1.442 177.788 176.300 0.078 0.000 1.300 135 D CA 0.085 54.126 54.000 0.069 0.000 0.959 135 D CB 0.337 41.143 40.800 0.010 0.000 1.064 135 D HN 0.605 nan 8.370 nan 0.000 0.509 136 H N 1.804 120.850 119.070 -0.041 0.000 2.559 136 H HA 0.092 4.567 4.556 -0.134 0.000 0.273 136 H C 1.182 176.504 175.328 -0.010 0.000 1.000 136 H CA 0.444 56.480 56.048 -0.021 0.000 1.195 136 H CB 0.125 29.863 29.762 -0.041 0.000 1.368 136 H HN 0.349 nan 8.280 nan 0.000 0.592 137 L N -0.063 120.913 121.223 -0.411 0.000 2.607 137 L HA 0.210 4.470 4.340 -0.132 0.000 0.228 137 L C 0.213 176.967 176.870 -0.193 0.000 1.123 137 L CA 0.106 54.720 54.840 -0.377 0.000 0.890 137 L CB 0.198 42.005 42.059 -0.420 0.000 1.103 137 L HN 0.121 nan 8.230 nan 0.000 0.468 138 K N 0.405 120.734 120.400 -0.118 0.000 2.293 138 K HA 0.453 4.694 4.320 -0.132 0.000 0.267 138 K C 0.667 177.243 176.600 -0.039 0.000 1.010 138 K CA 0.221 56.463 56.287 -0.075 0.000 0.875 138 K CB 1.558 34.022 32.500 -0.060 0.000 1.106 138 K HN 0.094 nan 8.250 nan 0.000 0.450 139 G N 2.468 111.247 108.800 -0.035 0.000 2.179 139 G HA2 -0.275 3.605 3.960 -0.132 0.000 0.260 139 G HA3 -0.275 3.605 3.960 -0.132 0.000 0.260 139 G C 0.588 175.469 174.900 -0.031 0.000 0.977 139 G CA 0.212 45.304 45.100 -0.013 0.000 0.641 139 G HN 1.203 nan 8.290 nan 0.000 0.533 140 G N -0.347 108.422 108.800 -0.052 0.000 2.601 140 G HA2 0.163 4.044 3.960 -0.132 0.000 0.261 140 G HA3 0.163 4.044 3.960 -0.132 0.000 0.261 140 G C 1.488 176.328 174.900 -0.100 0.000 1.289 140 G CA 2.020 47.068 45.100 -0.086 0.000 0.920 140 G HN 1.913 nan 8.290 nan 0.000 0.571 141 A N 0.084 122.748 122.820 -0.261 0.000 1.892 141 A HA 0.051 4.292 4.320 -0.132 0.000 0.218 141 A C 0.770 178.175 177.584 -0.299 0.000 1.188 141 A CA 3.259 55.067 52.037 -0.381 0.000 0.631 141 A CB -1.507 16.812 19.000 -1.135 0.000 0.822 141 A HN 0.584 nan 8.150 nan 0.000 0.447 142 P HA -0.158 nan 4.420 nan 0.000 0.215 142 P C 1.428 178.812 177.300 0.140 0.000 1.153 142 P CA 1.668 64.787 63.100 0.032 0.000 0.853 142 P CB 0.060 31.808 31.700 0.080 0.000 0.788 143 E N -0.329 119.921 120.200 0.083 0.000 2.046 143 E HA -0.119 4.151 4.350 -0.132 0.000 0.190 143 E C 1.907 178.595 176.600 0.146 0.000 0.982 143 E CA 1.046 57.508 56.400 0.102 0.000 0.800 143 E CB -1.078 28.656 29.700 0.057 0.000 0.756 143 E HN 0.097 nan 8.360 nan 0.000 0.449 144 I N -0.176 120.487 120.570 0.155 0.000 2.163 144 I HA -0.310 3.780 4.170 -0.132 0.000 0.243 144 I C 1.877 178.114 176.117 0.200 0.000 1.085 144 I CA 1.327 62.725 61.300 0.163 0.000 1.347 144 I CB -0.370 37.719 38.000 0.148 0.000 1.044 144 I HN 0.197 nan 8.210 nan 0.000 0.408 145 Y N 0.430 120.792 120.300 0.104 0.000 2.293 145 Y HA -0.171 4.304 4.550 -0.125 0.000 0.291 145 Y C 2.670 178.647 175.900 0.129 0.000 1.137 145 Y CA 1.095 59.286 58.100 0.150 0.000 1.202 145 Y CB -0.613 38.032 38.460 0.308 0.000 0.990 145 Y HN 0.064 nan 8.280 nan 0.000 0.537 146 R N 0.903 121.578 120.500 0.291 0.000 2.096 146 R HA -0.235 4.026 4.340 -0.132 0.000 0.240 146 R C 1.949 178.354 176.300 0.176 0.000 1.139 146 R CA 2.176 58.395 56.100 0.199 0.000 0.952 146 R CB -0.101 30.298 30.300 0.166 0.000 0.854 146 R HN 0.285 nan 8.270 nan 0.000 0.436 147 K N 0.184 120.697 120.400 0.189 0.000 2.025 147 K HA -0.096 4.145 4.320 -0.132 0.000 0.207 147 K C 2.189 178.829 176.600 0.066 0.000 1.049 147 K CA 1.500 57.931 56.287 0.239 0.000 0.933 147 K CB -0.180 32.502 32.500 0.303 0.000 0.714 147 K HN 0.192 nan 8.250 nan 0.000 0.438 148 L N 0.630 121.855 121.223 0.003 0.000 2.083 148 L HA -0.162 4.098 4.340 -0.132 0.000 0.209 148 L C 2.587 179.423 176.870 -0.057 0.000 1.083 148 L CA 1.072 55.856 54.840 -0.092 0.000 0.752 148 L CB -0.600 41.369 42.059 -0.150 0.000 0.899 148 L HN 0.226 nan 8.230 nan 0.000 0.433 149 A N -0.350 122.483 122.820 0.023 0.000 1.969 149 A HA -0.223 4.017 4.320 -0.132 0.000 0.218 149 A C 2.284 179.883 177.584 0.025 0.000 1.169 149 A CA 1.559 53.620 52.037 0.040 0.000 0.635 149 A CB -0.407 18.647 19.000 0.091 0.000 0.810 149 A HN 0.466 nan 8.150 nan 0.000 0.445 150 E N -0.022 120.206 120.200 0.046 0.000 2.051 150 E HA -0.166 4.104 4.350 -0.132 0.000 0.192 150 E C 1.886 178.468 176.600 -0.029 0.000 0.991 150 E CA 1.159 57.593 56.400 0.056 0.000 0.799 150 E CB -0.202 29.606 29.700 0.180 0.000 0.748 150 E HN 0.625 nan 8.360 nan 0.000 0.449 151 L N 0.265 121.408 121.223 -0.133 0.000 2.083 151 L HA -0.128 4.132 4.340 -0.132 0.000 0.209 151 L C 2.592 179.365 176.870 -0.162 0.000 1.083 151 L CA 1.716 56.413 54.840 -0.238 0.000 0.752 151 L CB -0.269 41.550 42.059 -0.400 0.000 0.899 151 L HN 0.330 nan 8.230 nan 0.000 0.433 152 T N -4.645 109.846 114.554 -0.106 0.000 3.054 152 T HA 0.270 4.541 4.350 -0.132 0.000 0.255 152 T C 1.309 176.008 174.700 -0.000 0.000 1.035 152 T CA 0.317 62.384 62.100 -0.055 0.000 0.941 152 T CB 0.651 69.497 68.868 -0.037 0.000 1.026 152 T HN 0.375 nan 8.240 nan 0.000 0.533 153 G N 2.273 111.058 108.800 -0.026 0.000 2.246 153 G HA2 -0.262 3.619 3.960 -0.132 0.000 0.273 153 G HA3 -0.262 3.619 3.960 -0.132 0.000 0.273 153 G C 0.438 175.385 174.900 0.078 0.000 1.055 153 G CA 0.467 45.590 45.100 0.038 0.000 0.851 153 G HN 1.081 nan 8.290 nan 0.000 0.500 154 T N -3.201 111.383 114.554 0.049 0.000 3.258 154 T HA 0.430 4.701 4.350 -0.132 0.000 0.263 154 T C 1.542 176.271 174.700 0.049 0.000 0.983 154 T CA 0.446 62.576 62.100 0.049 0.000 0.907 154 T CB 0.611 69.504 68.868 0.041 0.000 1.096 154 T HN 0.271 nan 8.240 nan 0.000 0.556 155 Q N 1.241 121.070 119.800 0.048 0.000 2.181 155 Q HA -0.048 4.213 4.340 -0.132 0.000 0.205 155 Q C 2.489 178.506 176.000 0.029 0.000 0.980 155 Q CA 1.754 57.584 55.803 0.045 0.000 0.862 155 Q CB -0.366 28.398 28.738 0.044 0.000 0.905 155 Q HN 0.538 nan 8.270 nan 0.000 0.429 156 S N 0.314 116.029 115.700 0.025 0.000 2.368 156 S HA -0.195 4.195 4.470 -0.132 0.000 0.225 156 S C 1.846 176.446 174.600 -0.001 0.000 1.030 156 S CA 1.262 59.469 58.200 0.012 0.000 0.999 156 S CB -0.166 63.042 63.200 0.013 0.000 0.844 156 S HN 0.339 nan 8.310 nan 0.000 0.459 157 Q N 0.806 120.610 119.800 0.007 0.000 2.084 157 Q HA 0.008 4.269 4.340 -0.132 0.000 0.202 157 Q C 2.167 178.149 176.000 -0.029 0.000 0.978 157 Q CA 0.844 56.646 55.803 -0.002 0.000 0.844 157 Q CB -0.479 28.272 28.738 0.021 0.000 0.898 157 Q HN 0.375 nan 8.270 nan 0.000 0.426 158 L N 0.256 121.475 121.223 -0.007 0.000 2.083 158 L HA -0.066 4.195 4.340 -0.132 0.000 0.209 158 L C 1.949 178.745 176.870 -0.122 0.000 1.083 158 L CA 1.994 56.805 54.840 -0.048 0.000 0.752 158 L CB -0.991 41.100 42.059 0.054 0.000 0.899 158 L HN 0.181 nan 8.230 nan 0.000 0.433 159 A N -0.227 122.557 122.820 -0.061 0.000 1.908 159 A HA -0.187 4.053 4.320 -0.132 0.000 0.218 159 A C 2.137 179.667 177.584 -0.090 0.000 1.181 159 A CA 1.988 53.990 52.037 -0.057 0.000 0.627 159 A CB -0.716 18.270 19.000 -0.024 0.000 0.818 159 A HN 0.437 nan 8.150 nan 0.000 0.445 160 I N -0.116 120.397 120.570 -0.095 0.000 2.202 160 I HA -0.187 3.904 4.170 -0.132 0.000 0.242 160 I C 2.491 178.506 176.117 -0.171 0.000 1.091 160 I CA 1.059 62.300 61.300 -0.098 0.000 1.368 160 I CB -1.493 36.467 38.000 -0.068 0.000 1.058 160 I HN 0.291 nan 8.210 nan 0.000 0.410 161 L N 0.344 121.391 121.223 -0.293 0.000 2.042 161 L HA -0.218 4.042 4.340 -0.132 0.000 0.210 161 L C 2.507 178.982 176.870 -0.658 0.000 1.076 161 L CA 1.456 55.952 54.840 -0.573 0.000 0.749 161 L CB -0.620 40.870 42.059 -0.948 0.000 0.893 161 L HN 0.282 nan 8.230 nan 0.000 0.432 162 E N -0.301 119.597 120.200 -0.503 0.000 2.110 162 E HA -0.256 4.014 4.350 -0.132 0.000 0.193 162 E C 2.227 178.809 176.600 -0.030 0.000 0.988 162 E CA 0.895 57.181 56.400 -0.189 0.000 0.804 162 E CB -0.030 29.630 29.700 -0.067 0.000 0.745 162 E HN 0.220 nan 8.360 nan 0.000 0.458 163 R N 1.627 122.089 120.500 -0.063 0.000 2.081 163 R HA -0.120 4.140 4.340 -0.132 0.000 0.235 163 R C 2.127 178.424 176.300 -0.005 0.000 1.131 163 R CA 1.705 57.789 56.100 -0.026 0.000 0.960 163 R CB -0.302 29.978 30.300 -0.033 0.000 0.856 163 R HN -0.004 nan 8.270 nan 0.000 0.436 164 R N -1.184 119.308 120.500 -0.014 0.000 2.091 164 R HA -0.210 4.050 4.340 -0.132 0.000 0.238 164 R C 2.013 178.385 176.300 0.120 0.000 1.136 164 R CA 1.814 57.932 56.100 0.031 0.000 0.959 164 R CB -0.600 29.708 30.300 0.012 0.000 0.856 164 R HN 0.361 nan 8.270 nan 0.000 0.437 165 Y N 1.377 121.688 120.300 0.018 0.000 2.181 165 Y HA -0.234 4.226 4.550 -0.151 0.000 0.288 165 Y C 2.282 178.221 175.900 0.065 0.000 1.146 165 Y CA 1.954 60.118 58.100 0.107 0.000 1.164 165 Y CB -0.545 38.087 38.460 0.287 0.000 0.982 165 Y HN 0.164 nan 8.280 nan 0.000 0.515 166 Q N 0.382 120.159 119.800 -0.038 0.000 2.096 166 Q HA -0.143 4.118 4.340 -0.132 0.000 0.204 166 Q C 2.368 178.307 176.000 -0.101 0.000 0.982 166 Q CA 2.151 57.877 55.803 -0.129 0.000 0.850 166 Q CB -0.697 28.008 28.738 -0.054 0.000 0.901 166 Q HN 0.497 nan 8.270 nan 0.000 0.422 167 A N -0.031 122.766 122.820 -0.038 0.000 1.902 167 A HA -0.269 3.972 4.320 -0.132 0.000 0.217 167 A C 2.021 179.593 177.584 -0.021 0.000 1.181 167 A CA 1.745 53.769 52.037 -0.022 0.000 0.623 167 A CB -0.605 18.396 19.000 0.001 0.000 0.818 167 A HN 0.571 nan 8.150 nan 0.000 0.443 168 Q N -0.638 119.161 119.800 -0.002 0.000 2.050 168 Q HA -0.122 4.138 4.340 -0.132 0.000 0.202 168 Q C 2.037 178.015 176.000 -0.036 0.000 0.980 168 Q CA 1.441 57.256 55.803 0.021 0.000 0.840 168 Q CB -0.277 28.534 28.738 0.122 0.000 0.898 168 Q HN 0.586 nan 8.270 nan 0.000 0.424 169 I N 1.273 121.750 120.570 -0.155 0.000 2.226 169 I HA -0.257 3.834 4.170 -0.132 0.000 0.245 169 I C 1.674 177.728 176.117 -0.105 0.000 1.100 169 I CA 1.505 62.700 61.300 -0.176 0.000 1.374 169 I CB -1.319 36.466 38.000 -0.357 0.000 1.057 169 I HN 0.316 nan 8.210 nan 0.000 0.413 170 N N 0.817 119.458 118.700 -0.097 0.000 2.149 170 N HA -0.147 4.514 4.740 -0.132 0.000 0.188 170 N C 1.915 177.401 175.510 -0.041 0.000 1.019 170 N CA 1.217 54.228 53.050 -0.065 0.000 0.857 170 N CB -0.066 38.388 38.487 -0.054 0.000 0.997 170 N HN 0.351 nan 8.380 nan 0.000 0.426 171 A N 1.176 123.980 122.820 -0.027 0.000 1.930 171 A HA -0.071 4.170 4.320 -0.132 0.000 0.217 171 A C 2.151 179.734 177.584 -0.002 0.000 1.175 171 A CA 0.888 52.920 52.037 -0.009 0.000 0.627 171 A CB -0.550 18.453 19.000 0.004 0.000 0.815 171 A HN 0.177 nan 8.150 nan 0.000 0.443 172 L N -0.696 120.527 121.223 0.000 0.000 2.005 172 L HA -0.184 4.077 4.340 -0.132 0.000 0.207 172 L C 2.563 179.420 176.870 -0.022 0.000 1.072 172 L CA 1.699 56.550 54.840 0.018 0.000 0.744 172 L CB -0.367 41.724 42.059 0.053 0.000 0.895 172 L HN 0.348 nan 8.230 nan 0.000 0.433 173 K N -0.203 120.163 120.400 -0.056 0.000 2.209 173 K HA -0.141 4.099 4.320 -0.132 0.000 0.204 173 K C 2.049 178.614 176.600 -0.059 0.000 1.048 173 K CA 1.193 57.428 56.287 -0.086 0.000 0.940 173 K CB -0.197 32.249 32.500 -0.089 0.000 0.729 173 K HN 0.299 nan 8.250 nan 0.000 0.451 174 A N 1.095 123.893 122.820 -0.037 0.000 2.015 174 A HA -0.120 4.121 4.320 -0.132 0.000 0.219 174 A C 2.133 179.708 177.584 -0.015 0.000 1.163 174 A CA 1.937 53.959 52.037 -0.024 0.000 0.646 174 A CB -0.487 18.504 19.000 -0.016 0.000 0.806 174 A HN 0.453 nan 8.150 nan 0.000 0.448 175 T N -4.881 109.668 114.554 -0.009 0.000 2.990 175 T HA 0.464 4.735 4.350 -0.132 0.000 0.250 175 T C 0.037 174.742 174.700 0.009 0.000 1.041 175 T CA -0.102 62.001 62.100 0.006 0.000 1.010 175 T CB 0.088 68.967 68.868 0.018 0.000 1.003 175 T HN 0.011 nan 8.240 nan 0.000 0.499 176 L N 2.261 123.479 121.223 -0.009 0.000 2.385 176 L HA 0.533 4.794 4.340 -0.132 0.000 0.273 176 L C -0.941 175.884 176.870 -0.075 0.000 0.990 176 L CA -0.925 53.908 54.840 -0.010 0.000 0.821 176 L CB 1.733 43.810 42.059 0.030 0.000 1.279 176 L HN 0.073 nan 8.230 nan 0.000 0.412 177 D N 0.833 121.205 120.400 -0.046 0.000 2.551 177 D HA 0.060 4.620 4.640 -0.132 0.000 0.223 177 D C 1.250 177.475 176.300 -0.126 0.000 1.144 177 D CA 0.311 54.268 54.000 -0.072 0.000 1.025 177 D CB 0.592 41.378 40.800 -0.023 0.000 1.085 177 D HN 0.563 nan 8.370 nan 0.000 0.506 178 S N 1.987 117.495 115.700 -0.321 0.000 2.399 178 S HA -0.283 4.107 4.470 -0.132 0.000 0.231 178 S C 1.694 176.103 174.600 -0.317 0.000 1.022 178 S CA 0.721 58.516 58.200 -0.676 0.000 0.983 178 S CB -0.157 62.233 63.200 -1.349 0.000 0.803 178 S HN 0.318 nan 8.310 nan 0.000 0.480 179 Q N 1.591 121.281 119.800 -0.184 0.000 2.197 179 Q HA 0.008 4.268 4.340 -0.132 0.000 0.207 179 Q C 1.863 177.859 176.000 -0.007 0.000 0.984 179 Q CA 1.561 57.322 55.803 -0.069 0.000 0.869 179 Q CB -0.348 28.359 28.738 -0.051 0.000 0.906 179 Q HN 0.659 nan 8.270 nan 0.000 0.426 180 K N -0.634 119.768 120.400 0.004 0.000 2.358 180 K HA 0.237 4.478 4.320 -0.132 0.000 0.197 180 K C -0.266 176.391 176.600 0.096 0.000 1.025 180 K CA -0.011 56.303 56.287 0.045 0.000 1.104 180 K CB 0.772 33.293 32.500 0.036 0.000 0.855 180 K HN 0.151 nan 8.250 nan 0.000 0.531 181 I N 2.152 122.812 120.570 0.149 0.000 2.354 181 I HA 0.062 4.153 4.170 -0.132 0.000 0.292 181 I C 0.312 176.603 176.117 0.291 0.000 0.989 181 I CA -0.723 60.740 61.300 0.272 0.000 1.188 181 I CB 1.701 39.968 38.000 0.444 0.000 1.342 181 I HN -0.023 nan 8.210 nan 0.000 0.457 182 T N 4.140 118.810 114.554 0.193 0.000 2.882 182 T HA 0.720 4.990 4.350 -0.132 0.000 0.287 182 T C -0.189 174.544 174.700 0.055 0.000 0.992 182 T CA -0.646 61.517 62.100 0.105 0.000 1.076 182 T CB 1.578 70.486 68.868 0.067 0.000 0.961 182 T HN 0.440 nan 8.240 nan 0.000 0.490 183 V N -0.923 118.901 119.914 -0.150 0.000 3.102 183 V HA 0.976 5.017 4.120 -0.132 0.000 0.312 183 V C -0.412 175.453 176.094 -0.382 0.000 1.135 183 V CA -0.885 61.275 62.300 -0.234 0.000 1.022 183 V CB 1.630 33.224 31.823 -0.382 0.000 1.056 183 V HN 1.163 nan 8.190 nan 0.000 0.436 184 S N 0.659 116.296 115.700 -0.105 0.000 2.541 184 S HA 0.825 5.216 4.470 -0.132 0.000 0.271 184 S C -1.526 173.197 174.600 0.205 0.000 1.133 184 S CA -0.392 57.843 58.200 0.058 0.000 0.876 184 S CB 1.965 65.231 63.200 0.110 0.000 1.105 184 S HN 1.275 nan 8.310 nan 0.000 0.470 185 V N 5.152 125.223 119.914 0.262 0.000 2.487 185 V HA 0.649 4.690 4.120 -0.132 0.000 0.298 185 V C -0.135 176.010 176.094 0.085 0.000 1.028 185 V CA -0.603 61.799 62.300 0.170 0.000 0.860 185 V CB 1.001 32.908 31.823 0.140 0.000 0.991 185 V HN 0.847 nan 8.190 nan 0.000 0.427 186 I N 1.614 122.200 120.570 0.027 0.000 3.042 186 I HA 0.842 4.933 4.170 -0.132 0.000 0.310 186 I C -0.947 175.131 176.117 -0.064 0.000 1.117 186 I CA -0.691 60.614 61.300 0.009 0.000 1.003 186 I CB 2.412 40.449 38.000 0.062 0.000 1.228 186 I HN 0.673 nan 8.210 nan 0.000 0.443 187 Q N 2.586 122.358 119.800 -0.048 0.000 2.353 187 Q HA 0.634 4.894 4.340 -0.132 0.000 0.275 187 Q C -1.683 174.292 176.000 -0.042 0.000 1.029 187 Q CA -0.839 54.933 55.803 -0.051 0.000 0.848 187 Q CB 2.545 31.258 28.738 -0.041 0.000 1.390 187 Q HN 1.060 nan 8.270 nan 0.000 0.401 188 A N 2.954 125.737 122.820 -0.060 0.000 2.440 188 A HA 0.437 4.677 4.320 -0.132 0.000 0.251 188 A C -0.341 177.232 177.584 -0.017 0.000 1.089 188 A CA -0.049 51.947 52.037 -0.069 0.000 0.779 188 A CB 0.168 19.106 19.000 -0.103 0.000 1.022 188 A HN 0.640 nan 8.150 nan 0.000 0.492 189 N N 1.233 119.925 118.700 -0.013 0.000 2.621 189 N HA 0.170 4.830 4.740 -0.132 0.000 0.271 189 N C -0.894 174.620 175.510 0.006 0.000 1.181 189 N CA -0.195 52.862 53.050 0.012 0.000 0.805 189 N CB 0.461 38.964 38.487 0.027 0.000 1.351 189 N HN 0.550 nan 8.380 nan 0.000 0.539 190 Q N 2.132 121.937 119.800 0.008 0.000 2.443 190 Q HA -0.194 4.066 4.340 -0.132 0.000 0.337 190 Q C 0.796 176.794 176.000 -0.002 0.000 1.401 190 Q CA 1.504 57.311 55.803 0.007 0.000 0.943 190 Q CB -1.768 26.979 28.738 0.015 0.000 1.177 190 Q HN 1.162 nan 8.270 nan 0.000 0.394 191 G N -0.701 108.091 108.800 -0.013 0.000 2.176 191 G HA2 -0.335 3.546 3.960 -0.132 0.000 0.253 191 G HA3 -0.335 3.546 3.960 -0.132 0.000 0.253 191 G C 0.191 175.074 174.900 -0.028 0.000 0.979 191 G CA 0.900 45.988 45.100 -0.020 0.000 0.641 191 G HN 0.618 nan 8.290 nan 0.000 0.530 192 K N -0.943 119.441 120.400 -0.027 0.000 2.283 192 K HA 0.846 5.086 4.320 -0.132 0.000 0.257 192 K C -0.950 175.629 176.600 -0.036 0.000 1.066 192 K CA -1.266 55.003 56.287 -0.030 0.000 0.891 192 K CB 1.481 33.972 32.500 -0.015 0.000 1.438 192 K HN 0.047 nan 8.250 nan 0.000 0.464 193 I N 1.553 122.106 120.570 -0.029 0.000 2.404 193 I HA 0.287 4.378 4.170 -0.132 0.000 0.293 193 I C -0.461 175.658 176.117 0.004 0.000 0.992 193 I CA -0.648 60.638 61.300 -0.024 0.000 1.149 193 I CB 1.090 39.074 38.000 -0.026 0.000 1.315 193 I HN 0.647 nan 8.210 nan 0.000 0.446 194 N N 5.716 124.426 118.700 0.017 0.000 2.400 194 N HA 0.609 5.269 4.740 -0.132 0.000 0.288 194 N C -0.785 174.758 175.510 0.056 0.000 1.024 194 N CA -0.146 52.930 53.050 0.043 0.000 0.894 194 N CB 2.429 40.954 38.487 0.064 0.000 1.173 194 N HN 0.485 nan 8.380 nan 0.000 0.487 198 S N 0.250 115.817 115.700 -0.222 0.000 2.750 198 S HA 0.227 4.618 4.470 -0.132 0.000 0.276 198 S C -1.820 172.678 174.600 -0.169 0.000 1.165 198 S CA -0.530 57.513 58.200 -0.262 0.000 1.047 198 S CB 0.078 63.160 63.200 -0.196 0.000 1.056 198 S HN 0.368 nan 8.310 nan 0.000 0.481 199 Y N 8.047 128.239 120.300 -0.181 0.000 2.573 199 Y HA 0.212 4.683 4.550 -0.132 0.000 0.346 199 Y C 1.238 177.073 175.900 -0.109 0.000 1.198 199 Y CA 0.670 58.664 58.100 -0.176 0.000 1.627 199 Y CB -0.766 37.676 38.460 -0.030 0.000 1.457 199 Y HN 0.916 nan 8.280 nan 0.000 0.483 200 H N 0.146 119.019 119.070 -0.328 0.000 1.452 200 H HA -0.347 4.129 4.556 -0.134 0.000 0.090 200 H C 1.631 176.872 175.328 -0.145 0.000 0.985 200 H CA 1.389 57.270 56.048 -0.277 0.000 1.901 200 H CB -1.334 28.188 29.762 -0.400 0.000 2.257 200 H HN 0.522 nan 8.280 nan 0.000 0.961 201 S N 0.972 116.694 115.700 0.037 0.000 2.436 201 S HA -0.033 4.357 4.470 -0.132 0.000 0.228 201 S C 2.154 176.751 174.600 -0.005 0.000 1.014 201 S CA 0.855 59.033 58.200 -0.037 0.000 0.950 201 S CB -0.145 63.011 63.200 -0.074 0.000 0.784 201 S HN 0.334 nan 8.310 nan 0.000 0.504 202 L N 2.339 123.598 121.223 0.060 0.000 2.005 202 L HA 0.067 4.328 4.340 -0.132 0.000 0.207 202 L C 2.259 179.139 176.870 0.016 0.000 1.072 202 L CA 2.156 57.003 54.840 0.011 0.000 0.744 202 L CB -1.429 40.664 42.059 0.056 0.000 0.895 202 L HN 0.290 nan 8.230 nan 0.000 0.433 203 G N -1.058 107.798 108.800 0.092 0.000 2.440 203 G HA2 -0.349 3.531 3.960 -0.132 0.000 0.218 203 G HA3 -0.349 3.531 3.960 -0.132 0.000 0.218 203 G C 1.755 176.680 174.900 0.042 0.000 1.154 203 G CA 0.905 46.053 45.100 0.080 0.000 0.767 203 G HN 0.361 nan 8.290 nan 0.000 0.552 204 R N 0.248 120.755 120.500 0.011 0.000 2.083 204 R HA -0.037 4.224 4.340 -0.132 0.000 0.237 204 R C 2.649 179.022 176.300 0.121 0.000 1.137 204 R CA 1.674 57.790 56.100 0.027 0.000 0.951 204 R CB -0.952 29.322 30.300 -0.044 0.000 0.851 204 R HN 0.226 nan 8.270 nan 0.000 0.434 205 V N 0.722 120.709 119.914 0.122 0.000 2.307 205 V HA -0.215 3.825 4.120 -0.132 0.000 0.245 205 V C 2.364 178.572 176.094 0.191 0.000 1.045 205 V CA 1.869 64.282 62.300 0.187 0.000 1.024 205 V CB -0.502 31.404 31.823 0.138 0.000 0.651 205 V HN 0.286 nan 8.190 nan 0.000 0.449 206 L N -0.568 120.750 121.223 0.158 0.000 2.012 206 L HA -0.215 4.046 4.340 -0.132 0.000 0.210 206 L C 2.832 179.963 176.870 0.435 0.000 1.073 206 L CA 1.825 56.830 54.840 0.274 0.000 0.748 206 L CB -0.595 41.556 42.059 0.152 0.000 0.891 206 L HN 0.246 nan 8.230 nan 0.000 0.431 207 R N -0.238 120.457 120.500 0.325 0.000 2.066 207 R HA -0.141 4.120 4.340 -0.132 0.000 0.232 207 R C 1.938 178.338 176.300 0.166 0.000 1.131 207 R CA 1.541 57.784 56.100 0.238 0.000 0.955 207 R CB -0.413 29.930 30.300 0.072 0.000 0.851 207 R HN 0.342 nan 8.270 nan 0.000 0.432 208 D N 0.582 121.070 120.400 0.146 0.000 2.178 208 D HA -0.097 4.464 4.640 -0.132 0.000 0.201 208 D C 1.594 177.914 176.300 0.032 0.000 0.980 208 D CA 1.246 55.297 54.000 0.086 0.000 0.842 208 D CB -0.104 40.758 40.800 0.104 0.000 0.948 208 D HN 0.248 nan 8.370 nan 0.000 0.472 209 A N -0.332 122.535 122.820 0.079 0.000 2.119 209 A HA 0.324 4.564 4.320 -0.132 0.000 0.217 209 A C 1.811 179.302 177.584 -0.155 0.000 1.153 209 A CA 1.409 53.440 52.037 -0.009 0.000 0.692 209 A CB -0.127 18.947 19.000 0.123 0.000 0.799 209 A HN 0.286 nan 8.150 nan 0.000 0.458 210 G N -2.441 106.327 108.800 -0.053 0.000 2.148 210 G HA2 -0.186 3.694 3.960 -0.132 0.000 0.203 210 G HA3 -0.186 3.694 3.960 -0.132 0.000 0.203 210 G C -0.035 174.798 174.900 -0.112 0.000 0.993 210 G CA -0.134 44.911 45.100 -0.092 0.000 0.661 210 G HN 0.265 nan 8.290 nan 0.000 0.518 211 F N 1.050 121.039 119.950 0.065 0.000 2.444 211 F HA 0.561 5.006 4.527 -0.136 0.000 0.331 211 F C 1.541 177.393 175.800 0.087 0.000 1.167 211 F CA 0.010 58.033 58.000 0.038 0.000 1.262 211 F CB 0.555 39.536 39.000 -0.031 0.000 1.196 211 F HN -0.033 nan 8.300 nan 0.000 0.583 212 R N 1.597 122.242 120.500 0.242 0.000 2.428 212 R HA 0.491 4.752 4.340 -0.132 0.000 0.294 212 R C -1.298 175.072 176.300 0.117 0.000 1.000 212 R CA -0.682 55.541 56.100 0.205 0.000 0.960 212 R CB 1.050 31.436 30.300 0.143 0.000 1.076 212 R HN 0.446 nan 8.270 nan 0.000 0.475 213 F N 1.860 121.866 119.950 0.094 0.000 2.483 213 F HA 0.402 4.848 4.527 -0.134 0.000 0.329 213 F C -1.625 174.216 175.800 0.068 0.000 1.064 213 F CA -2.425 55.619 58.000 0.073 0.000 0.986 213 F CB 1.303 40.317 39.000 0.024 0.000 1.218 213 F HN 0.273 nan 8.300 nan 0.000 0.484 214 P HA 0.079 nan 4.420 nan 0.000 0.269 214 P C -2.179 175.215 177.300 0.157 0.000 1.209 214 P CA -0.857 62.341 63.100 0.163 0.000 0.776 214 P CB 0.212 31.998 31.700 0.143 0.000 0.876 215 P HA -0.197 nan 4.420 nan 0.000 0.217 215 P C 1.441 178.795 177.300 0.091 0.000 1.151 215 P CA 0.947 64.105 63.100 0.096 0.000 0.849 215 P CB -0.153 31.592 31.700 0.075 0.000 0.787 216 L N -0.932 120.345 121.223 0.090 0.000 2.046 216 L HA -0.136 4.125 4.340 -0.132 0.000 0.208 216 L C 2.194 179.116 176.870 0.086 0.000 1.077 216 L CA 1.779 56.666 54.840 0.079 0.000 0.747 216 L CB -1.076 41.028 42.059 0.075 0.000 0.896 216 L HN -0.107 nan 8.230 nan 0.000 0.432 217 I N -0.897 119.739 120.570 0.109 0.000 2.286 217 I HA -0.183 3.908 4.170 -0.132 0.000 0.245 217 I C 2.328 178.483 176.117 0.064 0.000 1.104 217 I CA 0.702 62.055 61.300 0.088 0.000 1.397 217 I CB -0.420 37.667 38.000 0.146 0.000 1.072 217 I HN 0.251 nan 8.210 nan 0.000 0.417 218 E N 0.813 121.067 120.200 0.090 0.000 2.160 218 E HA -0.202 4.069 4.350 -0.132 0.000 0.195 218 E C 2.329 179.005 176.600 0.127 0.000 0.991 218 E CA 1.751 58.213 56.400 0.103 0.000 0.810 218 E CB -0.246 29.520 29.700 0.109 0.000 0.742 218 E HN 0.545 nan 8.360 nan 0.000 0.466 219 S N 0.222 115.977 115.700 0.092 0.000 2.453 219 S HA -0.027 4.364 4.470 -0.132 0.000 0.231 219 S C 1.238 175.867 174.600 0.049 0.000 1.005 219 S CA -0.034 58.203 58.200 0.062 0.000 0.949 219 S CB -0.364 62.865 63.200 0.048 0.000 0.774 219 S HN 0.082 nan 8.310 nan 0.000 0.510 220 I N 4.292 124.910 120.570 0.079 0.000 2.618 220 I HA 0.189 4.280 4.170 -0.132 0.000 0.284 220 I C -1.983 174.116 176.117 -0.031 0.000 1.146 220 I CA -2.133 59.196 61.300 0.048 0.000 1.425 220 I CB 0.346 38.393 38.000 0.079 0.000 1.383 220 I HN 0.129 nan 8.210 nan 0.000 0.562 221 P HA 0.056 nan 4.420 nan 0.000 0.269 221 P C -0.730 176.362 177.300 -0.347 0.000 1.215 221 P CA -0.296 62.681 63.100 -0.204 0.000 0.780 221 P CB 0.425 32.050 31.700 -0.125 0.000 0.898 222 E N 0.406 120.314 120.200 -0.488 0.000 2.452 222 E HA 0.229 4.499 4.350 -0.132 0.000 0.261 222 E C 1.300 177.766 176.600 -0.223 0.000 0.987 222 E CA 0.920 57.036 56.400 -0.473 0.000 0.926 222 E CB -0.457 29.036 29.700 -0.345 0.000 0.934 222 E HN 0.787 nan 8.360 nan 0.000 0.452 223 G N 2.222 110.928 108.800 -0.156 0.000 2.184 223 G HA2 -0.267 3.614 3.960 -0.132 0.000 0.264 223 G HA3 -0.267 3.614 3.960 -0.132 0.000 0.264 223 G C 0.495 175.319 174.900 -0.128 0.000 0.975 223 G CA -0.078 44.938 45.100 -0.139 0.000 0.642 223 G HN 0.811 nan 8.290 nan 0.000 0.536 224 G N -0.584 108.155 108.800 -0.101 0.000 2.491 224 G HA2 0.883 4.764 3.960 -0.132 0.000 0.327 224 G HA3 0.883 4.764 3.960 -0.132 0.000 0.327 224 G C -0.068 174.807 174.900 -0.042 0.000 1.189 224 G CA -0.026 45.032 45.100 -0.070 0.000 0.956 224 G HN 1.138 nan 8.290 nan 0.000 0.491 228 V N 1.097 121.017 119.914 0.010 0.000 2.656 228 V HA 0.393 4.433 4.120 -0.132 0.000 0.307 228 V C 0.304 176.394 176.094 -0.007 0.000 1.051 228 V CA -0.556 61.748 62.300 0.007 0.000 0.893 228 V CB 2.106 33.939 31.823 0.016 0.000 0.999 228 V HN 0.591 nan 8.190 nan 0.000 0.426 229 S N 3.138 118.832 115.700 -0.010 0.000 2.549 229 S HA 0.239 4.630 4.470 -0.132 0.000 0.286 229 S C 1.486 176.060 174.600 -0.044 0.000 1.314 229 S CA 0.242 58.428 58.200 -0.024 0.000 1.062 229 S CB 1.134 64.322 63.200 -0.020 0.000 0.865 229 S HN 1.091 nan 8.310 nan 0.000 0.498 230 A N 4.132 126.913 122.820 -0.064 0.000 2.024 230 A HA -0.140 4.101 4.320 -0.132 0.000 0.220 230 A C 2.049 179.535 177.584 -0.163 0.000 1.164 230 A CA 1.730 53.705 52.037 -0.103 0.000 0.643 230 A CB -0.669 18.265 19.000 -0.110 0.000 0.806 230 A HN 1.002 nan 8.150 nan 0.000 0.451 231 E N 0.347 120.460 120.200 -0.144 0.000 2.333 231 E HA -0.211 4.060 4.350 -0.132 0.000 0.198 231 E C 1.365 177.900 176.600 -0.110 0.000 1.007 231 E CA 1.075 57.373 56.400 -0.170 0.000 0.845 231 E CB -0.277 29.373 29.700 -0.084 0.000 0.766 231 E HN 0.681 nan 8.360 nan 0.000 0.507 232 R N 0.385 120.849 120.500 -0.060 0.000 2.334 232 R HA 0.257 4.518 4.340 -0.132 0.000 0.220 232 R C 2.182 178.491 176.300 0.015 0.000 0.917 232 R CA -0.227 55.869 56.100 -0.006 0.000 1.073 232 R CB -0.024 30.280 30.300 0.007 0.000 1.056 232 R HN 0.178 nan 8.270 nan 0.000 0.506 233 L N 1.373 122.589 121.223 -0.012 0.000 2.051 233 L HA -0.198 4.062 4.340 -0.132 0.000 0.214 233 L C -0.702 176.236 176.870 0.114 0.000 1.076 233 L CA 1.919 56.789 54.840 0.050 0.000 0.758 233 L CB -1.037 41.052 42.059 0.049 0.000 0.890 233 L HN 0.104 nan 8.230 nan 0.000 0.433 234 P HA -0.196 nan 4.420 nan 0.000 0.217 234 P C 1.020 178.381 177.300 0.101 0.000 1.148 234 P CA 1.289 64.474 63.100 0.142 0.000 0.828 234 P CB -0.035 31.758 31.700 0.155 0.000 0.783 235 E N -0.971 119.280 120.200 0.086 0.000 2.409 235 E HA -0.054 4.216 4.350 -0.132 0.000 0.198 235 E C 1.264 177.917 176.600 0.088 0.000 1.024 235 E CA 0.590 57.036 56.400 0.077 0.000 0.861 235 E CB -0.340 29.398 29.700 0.065 0.000 0.788 235 E HN 0.346 nan 8.360 nan 0.000 0.521 236 L N 0.446 121.727 121.223 0.097 0.000 2.693 236 L HA 0.173 4.433 4.340 -0.132 0.000 0.235 236 L C 0.548 177.486 176.870 0.114 0.000 1.127 236 L CA -0.464 54.443 54.840 0.110 0.000 0.914 236 L CB 0.263 42.388 42.059 0.109 0.000 1.193 236 L HN -0.054 nan 8.230 nan 0.000 0.502 237 D N 1.077 121.539 120.400 0.104 0.000 2.362 237 D HA 0.537 5.097 4.640 -0.132 0.000 0.242 237 D C -0.104 176.234 176.300 0.063 0.000 1.132 237 D CA 0.481 54.534 54.000 0.088 0.000 0.907 237 D CB 1.306 42.153 40.800 0.078 0.000 1.195 237 D HN 0.205 nan 8.370 nan 0.000 0.429 238 A N 2.233 125.076 122.820 0.037 0.000 2.536 238 A HA 0.300 4.540 4.320 -0.132 0.000 0.293 238 A C 0.449 178.016 177.584 -0.028 0.000 1.119 238 A CA -0.497 51.551 52.037 0.019 0.000 0.654 238 A CB 0.472 19.484 19.000 0.020 0.000 1.291 238 A HN 0.460 nan 8.150 nan 0.000 0.439 239 D N -0.473 119.912 120.400 -0.025 0.000 2.116 239 D HA -0.023 4.538 4.640 -0.132 0.000 0.193 239 D C -0.178 175.883 176.300 -0.399 0.000 0.998 239 D CA 2.147 56.061 54.000 -0.144 0.000 0.836 239 D CB -0.127 40.680 40.800 0.012 0.000 0.951 239 D HN 0.353 nan 8.370 nan 0.000 0.449 240 F N -0.545 119.334 119.950 -0.118 0.000 2.540 240 F HA 0.378 4.828 4.527 -0.129 0.000 0.317 240 F C -0.216 175.421 175.800 -0.272 0.000 1.104 240 F CA -0.973 56.872 58.000 -0.257 0.000 0.913 240 F CB 2.282 41.043 39.000 -0.398 0.000 1.170 240 F HN -0.439 nan 8.300 nan 0.000 0.450 241 V N 4.218 124.056 119.914 -0.127 0.000 2.409 241 V HA 0.398 4.438 4.120 -0.132 0.000 0.291 241 V C -0.648 175.265 176.094 -0.301 0.000 1.020 241 V CA -0.851 61.417 62.300 -0.052 0.000 0.848 241 V CB 1.204 33.129 31.823 0.171 0.000 0.990 241 V HN 0.486 nan 8.190 nan 0.000 0.430 242 F N 3.076 122.975 119.950 -0.085 0.000 2.422 242 F HA 0.823 5.273 4.527 -0.128 0.000 0.333 242 F C 0.566 176.236 175.800 -0.217 0.000 1.095 242 F CA -0.307 57.581 58.000 -0.187 0.000 1.038 242 F CB 1.755 40.672 39.000 -0.138 0.000 1.156 242 F HN 0.565 nan 8.300 nan 0.000 0.483 243 A N 0.892 123.636 122.820 -0.127 0.000 2.527 243 A HA 0.834 5.075 4.320 -0.132 0.000 0.293 243 A C -0.673 176.886 177.584 -0.040 0.000 1.117 243 A CA -0.664 51.314 52.037 -0.099 0.000 0.723 243 A CB 1.479 20.444 19.000 -0.059 0.000 1.313 243 A HN 0.716 nan 8.150 nan 0.000 0.411 244 T N -0.832 113.683 114.554 -0.065 0.000 2.885 244 T HA 0.758 5.029 4.350 -0.132 0.000 0.285 244 T C -0.663 174.097 174.700 0.101 0.000 1.019 244 T CA -0.560 61.521 62.100 -0.031 0.000 1.010 244 T CB 1.297 70.085 68.868 -0.135 0.000 1.022 244 T HN 1.233 nan 8.240 nan 0.000 0.466 245 W N 1.995 123.308 121.300 0.022 0.000 2.587 245 W HA 0.587 5.169 4.660 -0.129 0.000 0.324 245 W C -0.452 176.097 176.519 0.050 0.000 1.040 245 W CA -1.335 56.032 57.345 0.037 0.000 1.222 245 W CB 0.855 30.339 29.460 0.041 0.000 1.381 245 W HN 0.851 nan 8.180 nan 0.000 0.483 246 R N 1.247 121.856 120.500 0.182 0.000 2.537 246 R HA 0.317 4.578 4.340 -0.132 0.000 0.280 246 R C 0.990 177.390 176.300 0.167 0.000 1.058 246 R CA 0.970 57.120 56.100 0.083 0.000 1.057 246 R CB 0.653 31.022 30.300 0.115 0.000 0.973 246 R HN 0.911 nan 8.270 nan 0.000 0.438 247 G N 2.401 111.208 108.800 0.010 0.000 2.945 247 G HA2 -0.114 3.767 3.960 -0.132 0.000 0.225 247 G HA3 -0.114 3.767 3.960 -0.132 0.000 0.225 247 G C 0.516 175.455 174.900 0.065 0.000 1.046 247 G CA 0.029 45.186 45.100 0.095 0.000 0.842 247 G HN 0.802 nan 8.290 nan 0.000 0.543 248 D N 1.385 121.816 120.400 0.051 0.000 2.371 248 D HA -0.089 4.471 4.640 -0.132 0.000 0.221 248 D C 1.724 178.054 176.300 0.049 0.000 0.986 248 D CA 1.459 55.490 54.000 0.051 0.000 0.899 248 D CB -0.493 40.434 40.800 0.212 0.000 0.902 248 D HN 0.341 nan 8.370 nan 0.000 0.530 249 T N -4.946 109.655 114.554 0.078 0.000 3.085 249 T HA 0.484 4.755 4.350 -0.132 0.000 0.264 249 T C 1.444 176.177 174.700 0.055 0.000 1.019 249 T CA 0.070 62.213 62.100 0.071 0.000 0.910 249 T CB 0.481 69.404 68.868 0.093 0.000 1.059 249 T HN 0.296 nan 8.240 nan 0.000 0.542 250 G N 0.515 109.353 108.800 0.063 0.000 2.131 250 G HA2 0.031 3.911 3.960 -0.132 0.000 0.201 250 G HA3 0.031 3.911 3.960 -0.132 0.000 0.201 250 G C 0.392 175.354 174.900 0.102 0.000 1.000 250 G CA -0.401 44.738 45.100 0.066 0.000 0.680 250 G HN 0.938 nan 8.290 nan 0.000 0.514 251 G N -0.521 108.378 108.800 0.165 0.000 2.634 251 G HA2 0.578 4.459 3.960 -0.132 0.000 0.255 251 G HA3 0.578 4.459 3.960 -0.132 0.000 0.255 251 G C -0.046 174.985 174.900 0.217 0.000 1.205 251 G CA -0.013 45.208 45.100 0.202 0.000 0.884 251 G HN 0.466 nan 8.290 nan 0.000 0.549 252 K N 0.789 121.210 120.400 0.036 0.000 2.443 252 K HA 0.357 4.597 4.320 -0.132 0.000 0.251 252 K C -1.869 174.383 176.600 -0.581 0.000 0.972 252 K CA -1.735 54.346 56.287 -0.342 0.000 0.833 252 K CB 2.874 35.243 32.500 -0.220 0.000 1.317 252 K HN 0.069 nan 8.250 nan 0.000 0.441 253 P HA -0.248 nan 4.420 nan 0.000 0.218 253 P C 0.808 177.933 177.300 -0.291 0.000 1.148 253 P CA 1.253 63.763 63.100 -0.983 0.000 0.822 253 P CB 0.216 31.366 31.700 -0.917 0.000 0.784 254 Q N -0.503 119.170 119.800 -0.212 0.000 2.291 254 Q HA -0.189 4.072 4.340 -0.132 0.000 0.206 254 Q C 1.083 177.081 176.000 -0.003 0.000 0.976 254 Q CA 1.416 57.182 55.803 -0.062 0.000 0.875 254 Q CB -1.284 27.421 28.738 -0.056 0.000 0.927 254 Q HN 0.275 nan 8.270 nan 0.000 0.450 255 D N 1.607 122.002 120.400 -0.009 0.000 2.123 255 D HA -0.181 4.379 4.640 -0.132 0.000 0.196 255 D C 1.812 178.154 176.300 0.070 0.000 0.992 255 D CA 1.701 55.728 54.000 0.045 0.000 0.833 255 D CB -0.097 40.749 40.800 0.078 0.000 0.954 255 D HN 0.405 nan 8.370 nan 0.000 0.455 256 E N 0.482 120.744 120.200 0.102 0.000 2.072 256 E HA -0.075 4.195 4.350 -0.132 0.000 0.191 256 E C 2.217 178.853 176.600 0.059 0.000 0.985 256 E CA 0.564 57.025 56.400 0.102 0.000 0.801 256 E CB -0.304 29.505 29.700 0.183 0.000 0.750 256 E HN 0.236 nan 8.360 nan 0.000 0.452 257 L N -0.053 121.248 121.223 0.129 0.000 2.012 257 L HA -0.183 4.078 4.340 -0.132 0.000 0.210 257 L C 2.557 179.518 176.870 0.151 0.000 1.073 257 L CA 1.296 56.256 54.840 0.201 0.000 0.748 257 L CB -0.713 41.486 42.059 0.233 0.000 0.891 257 L HN 0.225 nan 8.230 nan 0.000 0.431 258 A N -0.615 122.261 122.820 0.094 0.000 1.902 258 A HA -0.092 4.148 4.320 -0.132 0.000 0.217 258 A C 1.565 179.172 177.584 0.038 0.000 1.181 258 A CA 1.543 53.624 52.037 0.073 0.000 0.623 258 A CB -0.803 18.228 19.000 0.051 0.000 0.818 258 A HN 0.395 nan 8.150 nan 0.000 0.443 262 K N 0.411 120.833 120.400 0.037 0.000 2.155 262 K HA 0.125 4.366 4.320 -0.132 0.000 0.203 262 K C 0.748 177.348 176.600 -0.001 0.000 1.052 262 K CA 0.879 57.179 56.287 0.021 0.000 0.948 262 K CB 0.353 32.860 32.500 0.012 0.000 0.728 262 K HN -0.064 nan 8.250 nan 0.000 0.448 266 G N 1.646 110.544 108.800 0.163 0.000 2.176 266 G HA2 -0.262 3.618 3.960 -0.132 0.000 0.252 266 G HA3 -0.262 3.618 3.960 -0.132 0.000 0.252 266 G C 0.957 175.980 174.900 0.205 0.000 1.024 266 G CA 0.568 45.724 45.100 0.093 0.000 0.755 266 G HN 0.784 nan 8.290 nan 0.000 0.507 267 W N -1.099 120.302 121.300 0.168 0.000 2.342 267 W HA -0.135 4.445 4.660 -0.133 0.000 0.297 267 W C 2.117 178.748 176.519 0.186 0.000 1.213 267 W CA 0.981 58.440 57.345 0.190 0.000 1.251 267 W CB -1.489 27.974 29.460 0.005 0.000 1.136 267 W HN 0.553 nan 8.180 nan 0.000 0.526 268 c N 2.229 120.237 118.600 -0.987 0.000 2.411 268 c HA -0.202 4.289 4.570 -0.132 0.000 0.279 268 c C 2.819 176.681 174.090 -0.380 0.000 1.288 268 c CA 1.599 57.322 56.329 -1.010 0.000 1.764 268 c CB -0.962 40.853 42.510 -1.159 0.000 1.974 268 c HN 0.356 nan 8.230 nan 0.000 0.498 269 Q N -0.505 119.141 119.800 -0.257 0.000 2.291 269 Q HA -0.011 4.249 4.340 -0.132 0.000 0.205 269 Q C 1.598 177.430 176.000 -0.280 0.000 0.970 269 Q CA 1.249 56.887 55.803 -0.275 0.000 0.876 269 Q CB -0.482 28.046 28.738 -0.349 0.000 0.935 269 Q HN 0.817 nan 8.270 nan 0.000 0.455 270 F N -0.195 119.720 119.950 -0.057 0.000 2.811 270 F HA 0.114 4.562 4.527 -0.133 0.000 0.301 270 F C 0.601 176.410 175.800 0.015 0.000 1.151 270 F CA 0.211 58.213 58.000 0.004 0.000 1.412 270 F CB 0.400 39.434 39.000 0.057 0.000 1.113 270 F HN -0.122 nan 8.300 nan 0.000 0.579 271 L N 0.127 121.423 121.223 0.121 0.000 2.372 271 L HA 0.245 4.506 4.340 -0.132 0.000 0.274 271 L C 1.357 178.221 176.870 -0.010 0.000 0.988 271 L CA -0.451 54.439 54.840 0.084 0.000 0.833 271 L CB 1.750 43.894 42.059 0.142 0.000 1.236 271 L HN 0.017 nan 8.230 nan 0.000 0.410 272 T N -1.117 113.426 114.554 -0.018 0.000 2.833 272 T HA -0.180 4.091 4.350 -0.132 0.000 0.269 272 T C 1.743 176.396 174.700 -0.079 0.000 1.054 272 T CA 1.156 63.221 62.100 -0.059 0.000 1.135 272 T CB 0.034 68.869 68.868 -0.055 0.000 0.869 272 T HN 0.623 nan 8.240 nan 0.000 0.466 273 A N 0.490 123.275 122.820 -0.059 0.000 1.908 273 A HA -0.070 4.170 4.320 -0.132 0.000 0.218 273 A C 2.845 180.401 177.584 -0.046 0.000 1.181 273 A CA 1.550 53.536 52.037 -0.084 0.000 0.627 273 A CB -1.571 17.407 19.000 -0.037 0.000 0.818 273 A HN 0.691 nan 8.150 nan 0.000 0.445 274 c N -0.517 118.069 118.600 -0.024 0.000 2.453 274 c HA -0.031 4.460 4.570 -0.132 0.000 0.277 274 c C 2.888 176.885 174.090 -0.154 0.000 1.262 274 c CA 1.099 57.365 56.329 -0.103 0.000 1.718 274 c CB -1.291 41.038 42.510 -0.302 0.000 2.031 274 c HN 0.627 nan 8.230 nan 0.000 0.480 275 R N 0.435 120.842 120.500 -0.155 0.000 2.127 275 R HA -0.084 4.177 4.340 -0.132 0.000 0.238 275 R C 1.945 178.175 176.300 -0.117 0.000 1.134 275 R CA 1.788 57.799 56.100 -0.148 0.000 0.975 275 R CB -0.363 29.856 30.300 -0.136 0.000 0.865 275 R HN 0.508 nan 8.270 nan 0.000 0.447 276 S N -0.929 114.706 115.700 -0.110 0.000 2.556 276 S HA 0.172 4.563 4.470 -0.132 0.000 0.216 276 S C 0.852 175.395 174.600 -0.096 0.000 0.970 276 S CA 0.422 58.558 58.200 -0.106 0.000 0.912 276 S CB 1.388 64.512 63.200 -0.127 0.000 0.790 276 S HN 0.611 nan 8.310 nan 0.000 0.504 277 G N 2.472 111.227 108.800 -0.075 0.000 2.182 277 G HA2 -0.251 3.630 3.960 -0.132 0.000 0.248 277 G HA3 -0.251 3.630 3.960 -0.132 0.000 0.248 277 G C 0.229 175.107 174.900 -0.037 0.000 1.042 277 G CA -0.272 44.806 45.100 -0.036 0.000 0.775 277 G HN 0.497 nan 8.290 nan 0.000 0.501 278 R N -0.902 119.549 120.500 -0.082 0.000 2.700 278 R HA 0.246 4.507 4.340 -0.132 0.000 0.399 278 R C -0.206 176.069 176.300 -0.042 0.000 1.115 278 R CA -0.514 55.494 56.100 -0.153 0.000 1.058 278 R CB 0.680 30.614 30.300 -0.611 0.000 1.389 278 R HN 0.411 nan 8.270 nan 0.000 0.582 279 Y N 0.900 121.152 120.300 -0.080 0.000 2.341 279 Y HA 0.344 4.816 4.550 -0.130 0.000 0.340 279 Y C -0.677 175.207 175.900 -0.027 0.000 0.997 279 Y CA -0.749 57.329 58.100 -0.037 0.000 1.149 279 Y CB 0.990 39.484 38.460 0.057 0.000 1.171 279 Y HN -0.252 nan 8.280 nan 0.000 0.494 280 V N 8.285 127.884 119.914 -0.524 0.000 2.487 280 V HA 0.351 4.391 4.120 -0.132 0.000 0.298 280 V C -0.475 175.436 176.094 -0.305 0.000 1.028 280 V CA -0.960 61.141 62.300 -0.332 0.000 0.860 280 V CB 1.545 33.145 31.823 -0.371 0.000 0.991 280 V HN 0.673 nan 8.190 nan 0.000 0.427 281 L N 5.966 127.133 121.223 -0.093 0.000 2.264 281 L HA 0.556 4.816 4.340 -0.132 0.000 0.289 281 L C -0.599 176.440 176.870 0.282 0.000 1.044 281 L CA -0.250 54.643 54.840 0.088 0.000 0.807 281 L CB 1.202 43.355 42.059 0.156 0.000 1.192 281 L HN 0.402 nan 8.230 nan 0.000 0.425 282 I N 1.861 122.593 120.570 0.269 0.000 2.530 282 I HA 0.189 4.279 4.170 -0.132 0.000 0.297 282 I C 0.483 176.547 176.117 -0.088 0.000 1.011 282 I CA -0.419 60.984 61.300 0.173 0.000 1.107 282 I CB 1.945 39.996 38.000 0.085 0.000 1.285 282 I HN 0.483 nan 8.210 nan 0.000 0.436 283 S N 5.291 120.847 115.700 -0.240 0.000 2.546 283 S HA 0.028 4.419 4.470 -0.132 0.000 0.290 283 S C 1.372 175.632 174.600 -0.568 0.000 1.262 283 S CA 0.021 57.678 58.200 -0.905 0.000 1.083 283 S CB 0.100 62.970 63.200 -0.551 0.000 0.859 283 S HN 0.681 nan 8.310 nan 0.000 0.495 284 R N 3.157 123.276 120.500 -0.635 0.000 2.115 284 R HA -0.049 4.211 4.340 -0.132 0.000 0.230 284 R C 1.393 177.582 176.300 -0.184 0.000 1.111 284 R CA 1.201 57.159 56.100 -0.238 0.000 0.976 284 R CB -0.068 30.156 30.300 -0.127 0.000 0.870 284 R HN 0.657 nan 8.270 nan 0.000 0.445 285 E N 0.710 120.746 120.200 -0.272 0.000 2.160 285 E HA -0.204 4.067 4.350 -0.132 0.000 0.195 285 E C 1.568 178.094 176.600 -0.123 0.000 0.991 285 E CA 1.380 57.682 56.400 -0.162 0.000 0.810 285 E CB 0.027 29.632 29.700 -0.159 0.000 0.742 285 E HN 0.546 nan 8.360 nan 0.000 0.466 286 E N 0.321 120.438 120.200 -0.140 0.000 2.075 286 E HA 0.078 4.349 4.350 -0.132 0.000 0.190 286 E C 2.021 178.584 176.600 -0.062 0.000 0.969 286 E CA 0.695 57.043 56.400 -0.086 0.000 0.815 286 E CB -0.049 29.606 29.700 -0.075 0.000 0.776 286 E HN 0.192 nan 8.360 nan 0.000 0.457 287 A N 1.148 123.944 122.820 -0.040 0.000 1.972 287 A HA -0.133 4.107 4.320 -0.132 0.000 0.219 287 A C 2.140 179.735 177.584 0.018 0.000 1.169 287 A CA 0.877 52.942 52.037 0.047 0.000 0.635 287 A CB -0.463 18.636 19.000 0.166 0.000 0.810 287 A HN 0.281 nan 8.150 nan 0.000 0.446 288 I N -0.805 119.718 120.570 -0.079 0.000 2.761 288 I HA -0.026 4.065 4.170 -0.132 0.000 0.261 288 I C 1.013 176.895 176.117 -0.391 0.000 1.198 288 I CA 0.382 61.459 61.300 -0.370 0.000 1.482 288 I CB 0.078 37.910 38.000 -0.280 0.000 1.100 288 I HN 0.265 nan 8.210 nan 0.000 0.445 289 S N 1.620 117.213 115.700 -0.178 0.000 2.474 289 S HA 0.132 4.523 4.470 -0.132 0.000 0.276 289 S C 0.285 174.844 174.600 -0.069 0.000 1.227 289 S CA -0.570 57.564 58.200 -0.109 0.000 1.050 289 S CB 0.135 63.294 63.200 -0.069 0.000 0.939 289 S HN 0.273 nan 8.310 nan 0.000 0.490 290 N N 4.100 122.790 118.700 -0.017 0.000 3.178 290 N HA 0.102 4.763 4.740 -0.132 0.000 0.300 290 N C -0.541 174.985 175.510 0.026 0.000 1.242 290 N CA -0.021 53.025 53.050 -0.007 0.000 1.192 290 N CB 0.300 38.819 38.487 0.053 0.000 1.463 290 N HN 0.668 nan 8.380 nan 0.000 0.539 291 S N -0.941 114.738 115.700 -0.035 0.000 2.599 291 S HA 0.459 4.849 4.470 -0.132 0.000 0.294 291 S C 0.776 175.236 174.600 -0.233 0.000 1.094 291 S CA -0.727 57.507 58.200 0.056 0.000 0.931 291 S CB 0.868 64.153 63.200 0.141 0.000 1.093 291 S HN 0.105 nan 8.310 nan 0.000 0.488 292 F N 1.077 120.860 119.950 -0.278 0.000 2.216 292 F HA 0.059 4.596 4.527 0.017 0.000 0.300 292 F C 2.779 178.487 175.800 -0.152 0.000 1.085 292 F CA 1.430 59.228 58.000 -0.336 0.000 1.326 292 F CB -0.750 37.993 39.000 -0.428 0.000 1.027 292 F HN 0.828 nan 8.300 nan 0.000 0.497 293 A N -0.915 121.959 122.820 0.090 0.000 1.883 293 A HA -0.256 3.985 4.320 -0.132 0.000 0.217 293 A C 2.402 179.993 177.584 0.013 0.000 1.186 293 A CA 2.179 54.249 52.037 0.056 0.000 0.624 293 A CB -1.304 17.730 19.000 0.056 0.000 0.822 293 A HN 0.334 nan 8.150 nan 0.000 0.444 294 S N -0.504 115.182 115.700 -0.023 0.000 2.368 294 S HA -0.100 4.291 4.470 -0.132 0.000 0.225 294 S C 1.963 176.528 174.600 -0.059 0.000 1.030 294 S CA 1.389 59.562 58.200 -0.045 0.000 0.999 294 S CB -0.561 62.602 63.200 -0.062 0.000 0.844 294 S HN 0.476 nan 8.310 nan 0.000 0.459 295 L N 0.896 122.043 121.223 -0.127 0.000 2.043 295 L HA -0.083 4.178 4.340 -0.132 0.000 0.212 295 L C 2.841 179.730 176.870 0.030 0.000 1.075 295 L CA 1.368 56.133 54.840 -0.125 0.000 0.752 295 L CB -1.209 40.592 42.059 -0.430 0.000 0.891 295 L HN 0.498 nan 8.230 nan 0.000 0.432 296 G N 0.192 109.023 108.800 0.053 0.000 2.418 296 G HA2 -0.105 3.776 3.960 -0.132 0.000 0.217 296 G HA3 -0.105 3.776 3.960 -0.132 0.000 0.217 296 G C 1.028 175.961 174.900 0.056 0.000 1.158 296 G CA 0.200 45.353 45.100 0.087 0.000 0.771 296 G HN 0.087 nan 8.290 nan 0.000 0.545 300 A N 0.313 123.158 122.820 0.041 0.000 1.902 300 A HA -0.115 4.125 4.320 -0.132 0.000 0.217 300 A C 1.967 179.571 177.584 0.032 0.000 1.181 300 A CA 1.997 54.056 52.037 0.037 0.000 0.623 300 A CB -0.602 18.421 19.000 0.039 0.000 0.818 300 A HN 0.623 nan 8.150 nan 0.000 0.443 301 Q N -0.638 119.179 119.800 0.028 0.000 2.083 301 Q HA -0.044 4.217 4.340 -0.132 0.000 0.198 301 Q C 2.022 178.041 176.000 0.031 0.000 0.969 301 Q CA 1.313 57.139 55.803 0.038 0.000 0.838 301 Q CB -0.290 28.477 28.738 0.048 0.000 0.900 301 Q HN 0.727 nan 8.270 nan 0.000 0.436 302 I N 0.719 121.281 120.570 -0.015 0.000 2.163 302 I HA -0.345 3.746 4.170 -0.132 0.000 0.243 302 I C 2.615 178.719 176.117 -0.021 0.000 1.085 302 I CA 1.348 62.617 61.300 -0.053 0.000 1.347 302 I CB -0.220 37.697 38.000 -0.138 0.000 1.044 302 I HN 0.232 nan 8.210 nan 0.000 0.408 303 Q N 1.240 121.050 119.800 0.017 0.000 2.030 303 Q HA -0.242 4.018 4.340 -0.132 0.000 0.204 303 Q C 2.306 178.315 176.000 0.015 0.000 0.986 303 Q CA 3.017 58.838 55.803 0.031 0.000 0.843 303 Q CB -0.329 28.432 28.738 0.038 0.000 0.904 303 Q HN 0.583 nan 8.270 nan 0.000 0.420 304 S N -0.889 114.823 115.700 0.019 0.000 2.414 304 S HA -0.084 4.307 4.470 -0.132 0.000 0.227 304 S C 1.847 176.457 174.600 0.016 0.000 1.022 304 S CA 0.652 58.866 58.200 0.023 0.000 0.958 304 S CB -0.264 62.955 63.200 0.032 0.000 0.797 304 S HN 0.363 nan 8.310 nan 0.000 0.493 305 Q N 1.039 120.842 119.800 0.004 0.000 2.079 305 Q HA 0.142 4.402 4.340 -0.132 0.000 0.200 305 Q C 2.288 178.223 176.000 -0.108 0.000 0.974 305 Q CA 1.211 57.006 55.803 -0.013 0.000 0.840 305 Q CB -0.337 28.412 28.738 0.018 0.000 0.898 305 Q HN 0.633 nan 8.270 nan 0.000 0.430 306 I N -0.368 120.057 120.570 -0.242 0.000 2.339 306 I HA -0.095 3.996 4.170 -0.132 0.000 0.245 306 I C 1.963 178.044 176.117 -0.061 0.000 1.096 306 I CA 0.963 62.004 61.300 -0.432 0.000 1.408 306 I CB -0.096 37.569 38.000 -0.558 0.000 1.092 306 I HN -0.001 nan 8.210 nan 0.000 0.423 307 A N -0.063 122.751 122.820 -0.009 0.000 2.252 307 A HA 0.331 4.572 4.320 -0.132 0.000 0.213 307 A C 1.777 179.388 177.584 0.044 0.000 1.188 307 A CA 0.739 52.801 52.037 0.041 0.000 0.863 307 A CB -0.157 18.869 19.000 0.043 0.000 0.893 307 A HN 0.397 nan 8.150 nan 0.000 0.495 308 G N -1.036 107.786 108.800 0.037 0.000 3.774 308 G HA2 0.397 4.277 3.960 -0.132 0.000 0.287 308 G HA3 0.397 4.277 3.960 -0.132 0.000 0.287 308 G C 0.148 175.075 174.900 0.044 0.000 1.030 308 G CA -0.271 44.852 45.100 0.038 0.000 0.824 308 G HN 0.159 nan 8.290 nan 0.000 0.518 309 R N 1.705 122.240 120.500 0.059 0.000 2.639 309 R HA 0.367 4.628 4.340 -0.132 0.000 0.273 309 R C -2.528 173.814 176.300 0.070 0.000 1.732 309 R CA -1.805 54.333 56.100 0.063 0.000 1.586 309 R CB 0.510 30.853 30.300 0.072 0.000 1.263 309 R HN 0.017 nan 8.270 nan 0.000 0.615 310 P HA 0.069 nan 4.420 nan 0.000 0.265 310 P C -0.736 176.587 177.300 0.037 0.000 1.193 310 P CA 0.111 63.239 63.100 0.047 0.000 0.765 310 P CB 0.863 32.584 31.700 0.035 0.000 0.823 311 L N 4.843 126.084 121.223 0.031 0.000 2.313 311 L HA 0.441 4.701 4.340 -0.132 0.000 0.283 311 L C -0.878 175.995 176.870 0.006 0.000 1.013 311 L CA -1.800 53.049 54.840 0.015 0.000 0.816 311 L CB 0.820 42.883 42.059 0.006 0.000 1.236 311 L HN 0.405 nan 8.230 nan 0.000 0.419 312 P HA 0.000 nan 4.420 nan 0.000 0.216 312 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 312 P CB 0.000 31.698 31.700 -0.003 0.000 0.726