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_B 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 0.000 176.098 176.094 0.006 0.000 1.182 21 V CA 0.000 62.305 62.300 0.008 0.000 1.235 21 V CB 0.000 31.826 31.823 0.005 0.000 1.184 22 Q N 0.867 120.667 119.800 -0.000 0.000 2.393 22 Q HA -0.204 4.137 4.340 0.001 0.000 0.235 22 Q C 0.039 176.059 176.000 0.034 0.000 0.823 22 Q CA 1.600 57.404 55.803 0.001 0.000 1.284 22 Q CB -0.926 27.805 28.738 -0.012 0.000 1.669 22 Q HN 0.749 nan 8.270 nan 0.000 0.597 23 V N 1.074 121.020 119.914 0.052 0.000 2.384 23 V HA 0.569 4.690 4.120 0.001 0.000 0.287 23 V C -0.639 175.532 176.094 0.129 0.000 1.020 23 V CA -0.467 61.875 62.300 0.069 0.000 0.850 23 V CB 1.237 33.077 31.823 0.028 0.000 0.987 23 V HN 0.224 nan 8.190 nan 0.000 0.436 24 F N 3.538 123.476 119.950 -0.020 0.000 2.507 24 F HA 0.557 5.084 4.527 0.000 0.000 0.328 24 F C 0.391 176.180 175.800 -0.017 0.000 1.136 24 F CA -0.200 57.789 58.000 -0.019 0.000 0.930 24 F CB 1.779 40.767 39.000 -0.021 0.000 1.166 24 F HN 0.449 nan 8.300 nan 0.000 0.436 25 T N 5.812 120.052 114.554 -0.523 0.000 2.729 25 T HA 0.222 4.572 4.350 0.001 0.000 0.296 25 T C -0.206 174.114 174.700 -0.634 0.000 0.928 25 T CA -0.566 61.292 62.100 -0.402 0.000 1.045 25 T CB 0.320 69.024 68.868 -0.273 0.000 0.902 25 T HN 0.638 nan 8.240 nan 0.000 0.500 26 D N 1.743 121.998 120.400 -0.242 0.000 2.478 26 D HA 0.113 4.754 4.640 0.001 0.000 0.274 26 D C 0.424 176.681 176.300 -0.073 0.000 1.234 26 D CA -0.790 53.179 54.000 -0.052 0.000 1.069 26 D CB 0.521 41.443 40.800 0.204 0.000 1.113 26 D HN 0.158 nan 8.370 nan 0.000 0.571 27 D N -1.086 119.315 120.400 0.001 0.000 2.349 27 D HA 0.062 4.703 4.640 0.001 0.000 0.224 27 D C 1.150 177.430 176.300 -0.033 0.000 1.029 27 D CA 0.276 54.260 54.000 -0.027 0.000 0.879 27 D CB 0.037 40.831 40.800 -0.010 0.000 0.906 27 D HN 0.318 nan 8.370 nan 0.000 0.528 28 L N -0.935 120.274 121.223 -0.023 0.000 2.607 28 L HA 0.228 4.569 4.340 0.001 0.000 0.228 28 L C 1.448 178.298 176.870 -0.034 0.000 1.123 28 L CA 0.135 54.959 54.840 -0.027 0.000 0.890 28 L CB 0.226 42.276 42.059 -0.015 0.000 1.103 28 L HN 0.054 nan 8.230 nan 0.000 0.468 29 G N 0.972 109.743 108.800 -0.049 0.000 2.143 29 G HA2 -0.297 3.663 3.960 0.001 0.000 0.249 29 G HA3 -0.297 3.663 3.960 0.001 0.000 0.249 29 G C 0.298 175.169 174.900 -0.048 0.000 0.981 29 G CA -0.178 44.888 45.100 -0.057 0.000 0.665 29 G HN 0.368 nan 8.290 nan 0.000 0.528 30 R N 0.436 120.916 120.500 -0.032 0.000 2.347 30 R HA 0.377 4.717 4.340 0.001 0.000 0.304 30 R C 0.350 176.641 176.300 -0.016 0.000 1.072 30 R CA -0.198 55.894 56.100 -0.014 0.000 0.980 30 R CB 0.685 30.990 30.300 0.008 0.000 0.986 30 R HN 0.131 nan 8.270 nan 0.000 0.448 31 K N 2.975 123.367 120.400 -0.014 0.000 2.219 31 K HA 0.156 4.477 4.320 0.001 0.000 0.280 31 K C -0.808 175.805 176.600 0.022 0.000 1.104 31 K CA -0.166 56.115 56.287 -0.010 0.000 0.925 31 K CB 0.801 33.291 32.500 -0.016 0.000 1.261 31 K HN 0.272 nan 8.250 nan 0.000 0.445 32 V N 3.051 123.003 119.914 0.062 0.000 2.398 32 V HA 0.144 4.265 4.120 0.001 0.000 0.286 32 V C 0.240 176.381 176.094 0.079 0.000 1.026 32 V CA -0.838 61.509 62.300 0.078 0.000 0.868 32 V CB 1.632 33.526 31.823 0.117 0.000 0.982 32 V HN 0.624 nan 8.190 nan 0.000 0.443 33 T N 5.431 120.011 114.554 0.044 0.000 2.761 33 T HA 0.473 4.824 4.350 0.001 0.000 0.296 33 T C 0.008 174.721 174.700 0.022 0.000 0.934 33 T CA -0.140 61.979 62.100 0.032 0.000 1.091 33 T CB 0.887 69.765 68.868 0.017 0.000 0.896 33 T HN 0.728 nan 8.240 nan 0.000 0.515 34 V N 2.146 122.070 119.914 0.016 0.000 3.046 34 V HA 0.796 4.917 4.120 0.001 0.000 0.316 34 V C -2.906 173.171 176.094 -0.028 0.000 1.104 34 V CA -3.305 58.987 62.300 -0.013 0.000 1.006 34 V CB 1.429 33.230 31.823 -0.037 0.000 1.058 34 V HN 0.446 nan 8.190 nan 0.000 0.440 35 P HA 0.314 nan 4.420 nan 0.000 0.269 35 P C 0.569 177.819 177.300 -0.084 0.000 1.209 35 P CA 0.423 63.499 63.100 -0.040 0.000 0.776 35 P CB 0.983 32.669 31.700 -0.024 0.000 0.876 36 A N 2.664 125.415 122.820 -0.114 0.000 1.898 36 A HA -0.113 4.207 4.320 0.001 0.000 0.216 36 A C 0.628 177.908 177.584 -0.505 0.000 1.181 36 A CA 1.412 53.275 52.037 -0.290 0.000 0.620 36 A CB -0.704 18.128 19.000 -0.281 0.000 0.819 36 A HN 0.603 nan 8.150 nan 0.000 0.442 37 H N -0.303 118.762 119.070 -0.009 0.000 2.569 37 H HA 0.269 4.826 4.556 0.001 0.000 0.247 37 H C -2.837 172.481 175.328 -0.017 0.000 1.346 37 H CA -2.079 53.962 56.048 -0.012 0.000 1.502 37 H CB 0.239 29.997 29.762 -0.007 0.000 1.512 37 H HN 0.330 nan 8.280 nan 0.000 0.502 38 P HA 0.044 nan 4.420 nan 0.000 0.268 38 P C 0.653 177.969 177.300 0.027 0.000 1.204 38 P CA -0.336 62.773 63.100 0.014 0.000 0.768 38 P CB 1.793 33.478 31.700 -0.026 0.000 0.842 39 K N 2.257 122.670 120.400 0.020 0.000 2.391 39 K HA 0.150 4.470 4.320 0.001 0.000 0.197 39 K C 0.672 177.278 176.600 0.009 0.000 1.087 39 K CA 0.412 56.710 56.287 0.018 0.000 1.012 39 K CB 0.869 33.380 32.500 0.019 0.000 0.925 39 K HN 0.484 nan 8.250 nan 0.000 0.547 40 R N 1.065 121.567 120.500 0.004 0.000 2.629 40 R HA 0.412 4.752 4.340 0.001 0.000 0.275 40 R C -0.678 175.618 176.300 -0.006 0.000 1.719 40 R CA -0.205 55.896 56.100 0.002 0.000 1.472 40 R CB 0.747 31.049 30.300 0.002 0.000 1.237 40 R HN -0.054 nan 8.270 nan 0.000 0.589 41 I N 1.657 122.222 120.570 -0.008 0.000 2.396 41 I HA 0.261 4.431 4.170 0.001 0.000 0.292 41 I C 0.228 176.339 176.117 -0.010 0.000 0.999 41 I CA -0.964 60.326 61.300 -0.018 0.000 1.310 41 I CB 1.737 39.721 38.000 -0.028 0.000 1.404 41 I HN 0.010 nan 8.210 nan 0.000 0.496 42 V N 4.997 124.902 119.914 -0.016 0.000 2.398 42 V HA 0.281 4.401 4.120 0.001 0.000 0.286 42 V C 0.075 176.163 176.094 -0.011 0.000 1.026 42 V CA -0.339 61.955 62.300 -0.010 0.000 0.868 42 V CB 1.650 33.463 31.823 -0.018 0.000 0.982 42 V HN 0.795 nan 8.190 nan 0.000 0.443 43 S N 5.171 120.874 115.700 0.006 0.000 2.437 43 S HA 0.522 4.992 4.470 0.001 0.000 0.305 43 S C 0.373 174.994 174.600 0.034 0.000 1.109 43 S CA -0.711 57.497 58.200 0.013 0.000 1.099 43 S CB 0.883 64.095 63.200 0.020 0.000 1.004 43 S HN 0.632 nan 8.310 nan 0.000 0.475 44 L N 4.847 126.083 121.223 0.021 0.000 2.629 44 L HA 0.329 4.670 4.340 0.001 0.000 0.230 44 L C 0.528 177.394 176.870 -0.006 0.000 1.151 44 L CA 0.183 55.032 54.840 0.014 0.000 0.924 44 L CB -0.335 41.710 42.059 -0.022 0.000 1.137 44 L HN 0.710 nan 8.230 nan 0.000 0.457 45 H N 0.425 119.446 119.070 -0.082 0.000 3.083 45 H HA 0.039 4.595 4.556 0.000 0.000 0.339 45 H C -0.123 175.249 175.328 0.074 0.000 1.020 45 H CA -0.431 55.530 56.048 -0.145 0.000 1.360 45 H CB 1.956 31.596 29.762 -0.202 0.000 1.811 45 H HN 0.138 nan 8.280 nan 0.000 0.493 46 D N 4.465 124.842 120.400 -0.038 0.000 2.087 46 D HA -0.197 4.444 4.640 0.001 0.000 0.192 46 D C 1.847 178.105 176.300 -0.069 0.000 0.993 46 D CA 1.011 54.980 54.000 -0.052 0.000 0.828 46 D CB -0.054 40.702 40.800 -0.072 0.000 0.968 46 D HN 0.498 nan 8.370 nan 0.000 0.448 47 L N -0.177 120.976 121.223 -0.117 0.000 2.072 47 L HA -0.073 4.268 4.340 0.001 0.000 0.205 47 L C 1.971 178.904 176.870 0.107 0.000 1.079 47 L CA 1.475 56.336 54.840 0.035 0.000 0.752 47 L CB -0.344 41.761 42.059 0.075 0.000 0.906 47 L HN -0.062 nan 8.230 nan 0.000 0.436 48 D N -0.527 120.057 120.400 0.306 0.000 2.277 48 D HA 0.019 4.660 4.640 0.001 0.000 0.208 48 D C 1.949 178.261 176.300 0.020 0.000 0.962 48 D CA 1.108 55.170 54.000 0.105 0.000 0.865 48 D CB 0.545 41.358 40.800 0.022 0.000 0.939 48 D HN 0.339 nan 8.370 nan 0.000 0.510 49 I N -1.172 119.423 120.570 0.041 0.000 3.878 49 I HA -0.061 4.110 4.170 0.001 0.000 0.273 49 I C 1.908 177.998 176.117 -0.045 0.000 1.165 49 I CA 0.277 61.560 61.300 -0.028 0.000 1.360 49 I CB 0.052 38.051 38.000 -0.002 0.000 1.539 49 I HN -0.237 nan 8.210 nan 0.000 0.447 50 T N 2.264 116.810 114.554 -0.013 0.000 2.708 50 T HA -0.084 4.266 4.350 0.001 0.000 0.266 50 T C 1.998 176.680 174.700 -0.031 0.000 1.037 50 T CA 1.347 63.432 62.100 -0.024 0.000 1.146 50 T CB -0.069 68.786 68.868 -0.022 0.000 0.865 50 T HN 0.063 nan 8.240 nan 0.000 0.435 51 I N 1.571 122.127 120.570 -0.023 0.000 2.127 51 I HA -0.091 4.079 4.170 0.001 0.000 0.241 51 I C -0.623 175.508 176.117 0.025 0.000 1.075 51 I CA 1.432 62.735 61.300 0.005 0.000 1.334 51 I CB -2.527 35.486 38.000 0.023 0.000 1.040 51 I HN 0.182 nan 8.210 nan 0.000 0.405 52 P HA -0.142 nan 4.420 nan 0.000 0.216 52 P C 2.319 179.560 177.300 -0.097 0.000 1.153 52 P CA 1.342 64.301 63.100 -0.235 0.000 0.858 52 P CB -0.020 31.229 31.700 -0.751 0.000 0.789 53 L N -1.432 119.737 121.223 -0.090 0.000 2.017 53 L HA -0.184 4.156 4.340 0.001 0.000 0.208 53 L C 2.429 179.301 176.870 0.004 0.000 1.073 53 L CA 1.466 56.281 54.840 -0.042 0.000 0.745 53 L CB -0.819 41.213 42.059 -0.045 0.000 0.894 53 L HN -0.063 nan 8.230 nan 0.000 0.432 54 I N -0.401 120.175 120.570 0.011 0.000 2.163 54 I HA -0.301 3.869 4.170 0.001 0.000 0.243 54 I C 2.499 178.649 176.117 0.055 0.000 1.085 54 I CA 1.409 62.723 61.300 0.023 0.000 1.347 54 I CB -0.352 37.655 38.000 0.011 0.000 1.044 54 I HN 0.289 nan 8.210 nan 0.000 0.408 55 E N 0.617 120.881 120.200 0.106 0.000 2.110 55 E HA -0.198 4.153 4.350 0.001 0.000 0.193 55 E C 2.181 178.858 176.600 0.129 0.000 0.988 55 E CA 1.110 57.604 56.400 0.156 0.000 0.804 55 E CB -0.125 29.765 29.700 0.316 0.000 0.745 55 E HN 0.509 nan 8.360 nan 0.000 0.458 56 L N -0.388 120.915 121.223 0.133 0.000 2.552 56 L HA 0.032 4.373 4.340 0.001 0.000 0.227 56 L C 1.372 178.270 176.870 0.045 0.000 1.146 56 L CA 0.497 55.392 54.840 0.093 0.000 0.858 56 L CB -0.030 42.084 42.059 0.091 0.000 0.969 56 L HN 0.293 nan 8.230 nan 0.000 0.451 57 G N 0.412 109.234 108.800 0.036 0.000 2.132 57 G HA2 -0.240 3.721 3.960 0.001 0.000 0.234 57 G HA3 -0.240 3.721 3.960 0.001 0.000 0.234 57 G C 0.338 175.248 174.900 0.016 0.000 0.989 57 G CA 0.154 45.266 45.100 0.021 0.000 0.676 57 G HN 0.299 nan 8.290 nan 0.000 0.522 58 V N -2.184 117.739 119.914 0.014 0.000 2.454 58 V HA 0.558 4.678 4.120 0.001 0.000 0.255 58 V C -1.853 174.242 176.094 0.001 0.000 1.009 58 V CA -2.043 60.261 62.300 0.007 0.000 1.149 58 V CB 1.040 32.866 31.823 0.005 0.000 1.418 58 V HN 0.149 nan 8.190 nan 0.000 0.567 59 P HA 0.294 nan 4.420 nan 0.000 0.268 59 P C -2.390 174.912 177.300 0.003 0.000 1.205 59 P CA -0.713 62.387 63.100 0.000 0.000 0.771 59 P CB 0.299 32.000 31.700 0.002 0.000 0.858 60 P HA -0.006 nan 4.420 nan 0.000 0.274 60 P C 0.985 178.302 177.300 0.028 0.000 1.237 60 P CA -0.183 62.923 63.100 0.011 0.000 0.793 60 P CB 0.650 32.358 31.700 0.014 0.000 0.977 61 V N -2.012 117.918 119.914 0.028 0.000 3.129 61 V HA 0.393 4.513 4.120 0.001 0.000 0.259 61 V C 0.714 176.844 176.094 0.061 0.000 1.116 61 V CA 1.024 63.347 62.300 0.039 0.000 1.127 61 V CB -1.060 30.778 31.823 0.024 0.000 0.742 61 V HN 0.701 nan 8.190 nan 0.000 0.474 62 A N -0.669 122.187 122.820 0.060 0.000 2.574 62 A HA 0.816 5.136 4.320 0.001 0.000 0.297 62 A C -0.630 177.009 177.584 0.092 0.000 1.062 62 A CA 0.158 52.241 52.037 0.077 0.000 0.686 62 A CB 1.932 20.940 19.000 0.013 0.000 1.285 62 A HN 0.500 nan 8.150 nan 0.000 0.403 63 S N 0.299 116.098 115.700 0.165 0.000 2.536 63 S HA 0.488 4.959 4.470 0.001 0.000 0.271 63 S C -0.696 174.006 174.600 0.170 0.000 1.134 63 S CA -0.602 57.705 58.200 0.179 0.000 0.897 63 S CB 0.876 64.191 63.200 0.191 0.000 1.094 63 S HN 1.167 nan 8.310 nan 0.000 0.473 64 H N 2.423 121.489 119.070 -0.006 0.000 2.929 64 H HA 0.441 4.997 4.556 0.000 0.000 0.358 64 H C 0.230 175.650 175.328 0.153 0.000 1.111 64 H CA 1.612 57.628 56.048 -0.053 0.000 1.409 64 H CB 0.442 30.161 29.762 -0.072 0.000 1.373 64 H HN 0.870 nan 8.280 nan 0.000 0.610 65 G N 3.629 112.131 108.800 -0.496 0.000 2.619 65 G HA2 0.346 4.306 3.960 0.001 0.000 0.305 65 G HA3 0.346 4.306 3.960 0.001 0.000 0.305 65 G C -1.132 173.525 174.900 -0.405 0.000 1.330 65 G CA -0.884 44.084 45.100 -0.221 0.000 0.789 65 G HN 0.554 nan 8.290 nan 0.000 0.487 66 R N -0.505 119.685 120.500 -0.516 0.000 2.674 66 R HA 0.786 5.126 4.340 0.001 0.000 0.266 66 R C -0.916 175.132 176.300 -0.420 0.000 1.016 66 R CA -0.495 55.257 56.100 -0.580 0.000 1.062 66 R CB 1.165 30.854 30.300 -1.017 0.000 1.142 66 R HN 0.476 nan 8.270 nan 0.000 0.517 67 T N 1.933 116.390 114.554 -0.161 0.000 2.879 67 T HA 0.439 4.790 4.350 0.001 0.000 0.290 67 T C -0.004 174.718 174.700 0.035 0.000 0.993 67 T CA -0.759 61.336 62.100 -0.009 0.000 0.975 67 T CB 1.850 70.780 68.868 0.104 0.000 0.981 67 T HN 0.243 nan 8.240 nan 0.000 0.439 68 R N 2.731 123.260 120.500 0.049 0.000 2.528 68 R HA 0.298 4.639 4.340 0.001 0.000 0.271 68 R C -1.684 174.618 176.300 0.003 0.000 1.056 68 R CA -2.001 54.138 56.100 0.064 0.000 1.117 68 R CB 0.286 30.630 30.300 0.073 0.000 1.085 68 R HN 0.313 nan 8.270 nan 0.000 0.530 69 P HA -0.169 nan 4.420 nan 0.000 0.221 69 P C 0.291 177.579 177.300 -0.020 0.000 1.145 69 P CA 1.233 64.334 63.100 0.001 0.000 0.795 69 P CB 0.081 31.787 31.700 0.010 0.000 0.775 70 D N -1.875 118.504 120.400 -0.035 0.000 2.349 70 D HA 0.057 4.697 4.640 0.001 0.000 0.224 70 D C 1.474 177.716 176.300 -0.097 0.000 1.029 70 D CA 0.763 54.731 54.000 -0.053 0.000 0.879 70 D CB -0.899 39.872 40.800 -0.048 0.000 0.906 70 D HN 0.225 nan 8.370 nan 0.000 0.528 71 G N 0.044 108.763 108.800 -0.135 0.000 2.195 71 G HA2 -0.284 3.676 3.960 0.001 0.000 0.246 71 G HA3 -0.284 3.676 3.960 0.001 0.000 0.246 71 G C 0.405 174.974 174.900 -0.552 0.000 0.984 71 G CA 0.335 45.286 45.100 -0.248 0.000 0.633 71 G HN 0.841 nan 8.290 nan 0.000 0.525 72 S N 1.151 116.621 115.700 -0.383 0.000 2.572 72 S HA 0.585 5.056 4.470 0.001 0.000 0.279 72 S C 0.029 174.330 174.600 -0.499 0.000 1.341 72 S CA -0.207 57.747 58.200 -0.411 0.000 1.043 72 S CB 1.054 64.169 63.200 -0.141 0.000 0.887 72 S HN 0.465 nan 8.310 nan 0.000 0.516 73 H N 1.317 120.281 119.070 -0.177 0.000 2.679 73 H HA 0.701 5.257 4.556 0.000 0.000 0.367 73 H C -0.540 174.897 175.328 0.181 0.000 1.162 73 H CA -0.784 55.067 56.048 -0.329 0.000 1.181 73 H CB 1.473 30.561 29.762 -1.125 0.000 1.693 73 H HN 0.796 nan 8.280 nan 0.000 0.538 74 F N -0.995 119.096 119.950 0.235 0.000 2.654 74 F HA 0.528 5.056 4.527 0.001 0.000 0.308 74 F C -1.239 174.629 175.800 0.112 0.000 1.108 74 F CA -1.261 56.863 58.000 0.207 0.000 0.957 74 F CB 0.801 39.825 39.000 0.041 0.000 1.309 74 F HN 0.269 nan 8.300 nan 0.000 0.446 75 I N 3.137 123.638 120.570 -0.115 0.000 2.379 75 I HA 0.261 4.432 4.170 0.001 0.000 0.290 75 I C 0.628 176.770 176.117 0.041 0.000 1.063 75 I CA -0.386 60.781 61.300 -0.222 0.000 1.351 75 I CB 0.813 38.559 38.000 -0.424 0.000 1.410 75 I HN 0.658 nan 8.210 nan 0.000 0.505 76 R N 5.119 125.618 120.500 -0.002 0.000 2.502 76 R HA -0.014 4.326 4.340 0.001 0.000 0.292 76 R C 0.714 177.063 176.300 0.081 0.000 0.998 76 R CA 0.693 56.882 56.100 0.148 0.000 1.056 76 R CB 0.279 30.610 30.300 0.053 0.000 0.939 76 R HN 0.878 nan 8.270 nan 0.000 0.411 77 S N 1.612 117.371 115.700 0.097 0.000 3.127 77 S HA -0.213 4.257 4.470 0.001 0.000 0.281 77 S C 1.220 175.823 174.600 0.004 0.000 1.293 77 S CA 1.048 59.262 58.200 0.023 0.000 1.156 77 S CB -1.321 61.879 63.200 0.000 0.000 1.389 77 S HN 1.003 nan 8.310 nan 0.000 0.672 78 G N 1.220 110.022 108.800 0.003 0.000 2.453 78 G HA2 0.031 3.991 3.960 0.001 0.000 0.215 78 G HA3 0.031 3.991 3.960 0.001 0.000 0.215 78 G C 1.525 176.406 174.900 -0.031 0.000 1.201 78 G CA 1.300 46.377 45.100 -0.038 0.000 0.784 78 G HN 0.965 nan 8.290 nan 0.000 0.545 79 A N 0.169 122.973 122.820 -0.027 0.000 1.902 79 A HA 0.075 4.396 4.320 0.001 0.000 0.217 79 A C 2.390 179.962 177.584 -0.021 0.000 1.181 79 A CA 1.762 53.783 52.037 -0.027 0.000 0.623 79 A CB -0.496 18.485 19.000 -0.032 0.000 0.818 79 A HN 0.445 nan 8.150 nan 0.000 0.443 80 L N -0.608 120.600 121.223 -0.024 0.000 2.046 80 L HA -0.038 4.303 4.340 0.001 0.000 0.208 80 L C 2.057 178.920 176.870 -0.012 0.000 1.077 80 L CA 1.796 56.623 54.840 -0.022 0.000 0.747 80 L CB -0.280 41.759 42.059 -0.033 0.000 0.896 80 L HN 0.389 nan 8.230 nan 0.000 0.432 81 L N -1.897 119.321 121.223 -0.007 0.000 2.463 81 L HA 0.096 4.436 4.340 0.001 0.000 0.219 81 L C 1.688 178.566 176.870 0.015 0.000 1.088 81 L CA 0.990 55.833 54.840 0.005 0.000 0.849 81 L CB -0.288 41.775 42.059 0.007 0.000 1.012 81 L HN 0.478 nan 8.230 nan 0.000 0.468 82 T N -6.040 108.518 114.554 0.006 0.000 2.993 82 T HA 0.248 4.599 4.350 0.001 0.000 0.260 82 T C 1.385 176.085 174.700 0.001 0.000 0.939 82 T CA 0.594 62.700 62.100 0.010 0.000 0.886 82 T CB 1.044 69.917 68.868 0.009 0.000 1.209 82 T HN 0.239 nan 8.240 nan 0.000 0.518 83 G N 1.108 109.904 108.800 -0.007 0.000 2.179 83 G HA2 -0.207 3.754 3.960 0.001 0.000 0.260 83 G HA3 -0.207 3.754 3.960 0.001 0.000 0.260 83 G C -0.014 174.876 174.900 -0.016 0.000 0.977 83 G CA 0.114 45.208 45.100 -0.009 0.000 0.641 83 G HN 0.898 nan 8.290 nan 0.000 0.533 84 V N 0.843 120.740 119.914 -0.028 0.000 2.417 84 V HA 0.753 4.873 4.120 0.001 0.000 0.291 84 V C -0.157 175.883 176.094 -0.089 0.000 1.024 84 V CA -0.537 61.736 62.300 -0.046 0.000 0.861 84 V CB 1.821 33.617 31.823 -0.045 0.000 0.985 84 V HN 0.313 nan 8.190 nan 0.000 0.436 85 D N 1.732 122.078 120.400 -0.091 0.000 2.652 85 D HA 0.438 5.078 4.640 0.001 0.000 0.285 85 D C 0.507 176.735 176.300 -0.120 0.000 1.173 85 D CA -0.619 53.283 54.000 -0.163 0.000 0.981 85 D CB 1.767 42.536 40.800 -0.052 0.000 1.440 85 D HN 0.172 nan 8.370 nan 0.000 0.485 86 F N 0.665 120.658 119.950 0.072 0.000 2.171 86 F HA -0.080 4.448 4.527 0.001 0.000 0.300 86 F C 2.031 177.862 175.800 0.052 0.000 1.090 86 F CA 1.162 59.204 58.000 0.070 0.000 1.293 86 F CB -0.427 38.625 39.000 0.088 0.000 1.013 86 F HN 0.343 nan 8.300 nan 0.000 0.486 87 D N -0.810 119.716 120.400 0.210 0.000 2.349 87 D HA -0.097 4.544 4.640 0.001 0.000 0.224 87 D C 0.732 177.079 176.300 0.079 0.000 1.029 87 D CA 0.592 54.669 54.000 0.128 0.000 0.879 87 D CB -0.903 39.954 40.800 0.095 0.000 0.906 87 D HN 0.403 nan 8.370 nan 0.000 0.528 88 N N -0.193 118.548 118.700 0.067 0.000 2.240 88 N HA 0.018 4.759 4.740 0.001 0.000 0.240 88 N C -0.592 174.944 175.510 0.042 0.000 1.277 88 N CA -0.259 52.816 53.050 0.043 0.000 0.873 88 N CB 0.283 38.784 38.487 0.023 0.000 1.222 88 N HN 0.156 nan 8.380 nan 0.000 0.507 89 S N -0.937 114.802 115.700 0.065 0.000 2.720 89 S HA 0.489 4.959 4.470 0.001 0.000 0.287 89 S C 0.294 174.946 174.600 0.087 0.000 1.168 89 S CA -0.102 58.135 58.200 0.062 0.000 0.832 89 S CB 0.958 64.186 63.200 0.048 0.000 1.166 89 S HN 0.115 nan 8.310 nan 0.000 0.493 90 S N -0.250 115.496 115.700 0.077 0.000 2.577 90 S HA 0.349 4.819 4.470 0.001 0.000 0.219 90 S C 0.391 175.058 174.600 0.110 0.000 0.962 90 S CA -0.548 57.701 58.200 0.082 0.000 0.921 90 S CB -0.910 62.323 63.200 0.054 0.000 0.789 90 S HN 0.632 nan 8.310 nan 0.000 0.497 91 I N 2.940 123.599 120.570 0.148 0.000 2.587 91 I HA 0.200 4.371 4.170 0.001 0.000 0.284 91 I C 0.837 177.147 176.117 0.321 0.000 1.134 91 I CA -0.273 61.152 61.300 0.209 0.000 1.410 91 I CB 0.299 38.415 38.000 0.193 0.000 1.392 91 I HN 0.277 nan 8.210 nan 0.000 0.545 92 A N 7.481 130.418 122.820 0.194 0.000 2.363 92 A HA 0.309 4.629 4.320 0.001 0.000 0.270 92 A C -0.511 177.085 177.584 0.020 0.000 1.121 92 A CA -0.341 51.750 52.037 0.090 0.000 0.800 92 A CB 0.229 19.242 19.000 0.022 0.000 1.052 92 A HN 0.602 nan 8.150 nan 0.000 0.493 93 F N 3.721 123.369 119.950 -0.504 0.000 2.456 93 F HA 0.425 4.953 4.527 0.000 0.000 0.358 93 F C 0.855 176.402 175.800 -0.421 0.000 1.095 93 F CA -0.510 56.980 58.000 -0.849 0.000 1.216 93 F CB 0.707 38.865 39.000 -1.403 0.000 1.125 93 F HN 0.533 nan 8.300 nan 0.000 0.549 94 I N 3.035 122.989 120.570 -1.026 0.000 4.009 94 I HA 0.692 4.862 4.170 0.001 0.000 0.331 94 I C 0.352 175.922 176.117 -0.911 0.000 1.462 94 I CA 0.102 60.955 61.300 -0.744 0.000 1.117 94 I CB -0.068 37.730 38.000 -0.337 0.000 1.091 94 I HN 0.812 nan 8.210 nan 0.000 0.410 95 G N 0.497 108.215 108.800 -1.803 0.000 2.362 95 G HA2 -0.011 3.950 3.960 0.001 0.000 0.656 95 G HA3 -0.011 3.950 3.960 0.001 0.000 0.656 95 G C -0.314 174.292 174.900 -0.491 0.000 1.376 95 G CA -0.105 44.402 45.100 -0.988 0.000 0.971 95 G HN 0.013 nan 8.290 nan 0.000 0.636 96 T N 0.259 114.787 114.554 -0.042 0.000 3.111 96 T HA 0.476 4.827 4.350 0.001 0.000 0.236 96 T C 2.561 177.360 174.700 0.165 0.000 0.984 96 T CA 2.193 64.334 62.100 0.069 0.000 1.195 96 T CB -0.196 68.735 68.868 0.104 0.000 0.929 96 T HN 1.364 nan 8.240 nan 0.000 0.431 97 A N 2.413 125.290 122.820 0.094 0.000 1.878 97 A HA 0.227 4.548 4.320 0.001 0.000 0.215 97 A C 0.312 177.919 177.584 0.039 0.000 1.310 97 A CA 0.520 52.602 52.037 0.074 0.000 0.612 97 A CB -0.736 18.297 19.000 0.056 0.000 0.989 97 A HN 0.565 nan 8.150 nan 0.000 0.472 98 D N 0.035 120.442 120.400 0.011 0.000 2.256 98 D HA 0.438 5.078 4.640 0.001 0.000 0.250 98 D C -0.384 175.882 176.300 -0.056 0.000 1.093 98 D CA -0.448 53.542 54.000 -0.016 0.000 0.882 98 D CB 0.714 41.505 40.800 -0.014 0.000 1.185 98 D HN 0.064 nan 8.370 nan 0.000 0.437 99 I N 1.409 121.941 120.570 -0.063 0.000 2.428 99 I HA 0.085 4.255 4.170 0.001 0.000 0.289 99 I C 0.372 176.424 176.117 -0.108 0.000 1.019 99 I CA -0.362 60.875 61.300 -0.105 0.000 1.351 99 I CB 0.984 38.936 38.000 -0.079 0.000 1.412 99 I HN 0.507 nan 8.210 nan 0.000 0.513 100 D N 6.798 127.105 120.400 -0.154 0.000 2.402 100 D HA 0.092 4.732 4.640 0.001 0.000 0.235 100 D C 1.243 177.485 176.300 -0.096 0.000 1.226 100 D CA -0.294 53.632 54.000 -0.124 0.000 0.918 100 D CB 0.627 41.329 40.800 -0.163 0.000 1.043 100 D HN 0.216 nan 8.370 nan 0.000 0.506 101 I N 2.672 123.202 120.570 -0.067 0.000 2.286 101 I HA -0.205 3.966 4.170 0.001 0.000 0.248 101 I C 2.095 178.185 176.117 -0.046 0.000 1.115 101 I CA 0.917 62.186 61.300 -0.052 0.000 1.392 101 I CB -0.638 37.339 38.000 -0.038 0.000 1.065 101 I HN 0.552 nan 8.210 nan 0.000 0.418 102 E N 0.979 121.153 120.200 -0.043 0.000 2.085 102 E HA -0.214 4.137 4.350 0.001 0.000 0.194 102 E C 2.299 178.875 176.600 -0.040 0.000 0.994 102 E CA 1.477 57.855 56.400 -0.036 0.000 0.801 102 E CB 0.099 29.781 29.700 -0.030 0.000 0.743 102 E HN 0.455 nan 8.360 nan 0.000 0.453 103 A N 0.871 123.657 122.820 -0.057 0.000 1.898 103 A HA -0.128 4.192 4.320 0.001 0.000 0.216 103 A C 2.130 179.681 177.584 -0.056 0.000 1.181 103 A CA 1.080 53.080 52.037 -0.063 0.000 0.620 103 A CB -0.530 18.410 19.000 -0.099 0.000 0.819 103 A HN 0.296 nan 8.150 nan 0.000 0.442 104 I N -0.278 120.255 120.570 -0.062 0.000 2.163 104 I HA -0.245 3.925 4.170 0.001 0.000 0.243 104 I C 2.354 178.452 176.117 -0.032 0.000 1.085 104 I CA 1.361 62.633 61.300 -0.048 0.000 1.347 104 I CB -0.528 37.442 38.000 -0.049 0.000 1.044 104 I HN 0.148 nan 8.210 nan 0.000 0.408 105 V N 1.238 121.134 119.914 -0.030 0.000 2.332 105 V HA -0.330 3.790 4.120 0.001 0.000 0.248 105 V C 2.712 178.795 176.094 -0.017 0.000 1.055 105 V CA 2.119 64.406 62.300 -0.022 0.000 1.038 105 V CB -1.060 30.750 31.823 -0.020 0.000 0.651 105 V HN 0.533 nan 8.190 nan 0.000 0.450 106 A N -0.221 122.588 122.820 -0.019 0.000 2.015 106 A HA 0.008 4.329 4.320 0.001 0.000 0.219 106 A C 2.284 179.863 177.584 -0.010 0.000 1.163 106 A CA 1.624 53.653 52.037 -0.014 0.000 0.646 106 A CB -0.558 18.433 19.000 -0.015 0.000 0.806 106 A HN 0.593 nan 8.150 nan 0.000 0.448 107 A N -0.780 122.033 122.820 -0.013 0.000 2.209 107 A HA 0.128 4.448 4.320 0.001 0.000 0.212 107 A C 0.838 178.420 177.584 -0.004 0.000 1.158 107 A CA 0.683 52.716 52.037 -0.006 0.000 0.742 107 A CB -0.289 18.706 19.000 -0.008 0.000 0.790 107 A HN 0.351 nan 8.150 nan 0.000 0.472 108 K N -0.900 119.496 120.400 -0.007 0.000 3.689 108 K HA -0.134 4.187 4.320 0.001 0.000 0.276 108 K C -2.648 173.948 176.600 -0.005 0.000 0.932 108 K CA 0.894 57.178 56.287 -0.006 0.000 0.758 108 K CB -1.943 30.555 32.500 -0.002 0.000 1.500 108 K HN 0.511 nan 8.250 nan 0.000 0.448 109 P HA 0.095 nan 4.420 nan 0.000 0.277 109 P C 0.256 177.550 177.300 -0.010 0.000 1.240 109 P CA -0.063 63.032 63.100 -0.010 0.000 0.798 109 P CB 0.698 32.389 31.700 -0.015 0.000 0.979 110 D N 0.838 121.232 120.400 -0.010 0.000 2.379 110 D HA 0.169 4.809 4.640 0.001 0.000 0.208 110 D C 0.128 176.415 176.300 -0.021 0.000 1.065 110 D CA 0.153 54.146 54.000 -0.012 0.000 0.848 110 D CB -0.131 40.666 40.800 -0.006 0.000 0.949 110 D HN 0.157 nan 8.370 nan 0.000 0.509 111 L N 0.110 121.317 121.223 -0.026 0.000 2.565 111 L HA 0.489 4.829 4.340 0.001 0.000 0.261 111 L C -2.045 174.802 176.870 -0.039 0.000 0.932 111 L CA -0.775 54.041 54.840 -0.040 0.000 0.878 111 L CB 2.159 44.182 42.059 -0.059 0.000 1.333 111 L HN -0.068 nan 8.230 nan 0.000 0.409 112 I N 5.639 126.185 120.570 -0.039 0.000 2.433 112 I HA 0.514 4.685 4.170 0.001 0.000 0.292 112 I C -0.740 175.351 176.117 -0.043 0.000 1.001 112 I CA -0.495 60.784 61.300 -0.036 0.000 1.119 112 I CB 1.855 39.839 38.000 -0.028 0.000 1.289 112 I HN 0.461 nan 8.210 nan 0.000 0.438 113 I N 4.996 125.540 120.570 -0.043 0.000 2.406 113 I HA 0.438 4.609 4.170 0.001 0.000 0.290 113 I C 0.048 176.148 176.117 -0.029 0.000 0.999 113 I CA -0.222 61.049 61.300 -0.047 0.000 1.124 113 I CB 2.077 40.036 38.000 -0.069 0.000 1.289 113 I HN 0.513 nan 8.210 nan 0.000 0.441 114 T N 4.280 118.820 114.554 -0.024 0.000 2.773 114 T HA 0.717 5.067 4.350 0.001 0.000 0.278 114 T C -1.437 173.246 174.700 -0.028 0.000 1.011 114 T CA -0.414 61.670 62.100 -0.025 0.000 1.014 114 T CB 1.755 70.607 68.868 -0.027 0.000 1.293 114 T HN 0.747 nan 8.240 nan 0.000 0.554 115 E N 0.139 120.311 120.200 -0.048 0.000 2.413 115 E HA 0.480 4.830 4.350 0.001 0.000 0.277 115 E C -2.532 174.024 176.600 -0.073 0.000 0.958 115 E CA -1.551 54.812 56.400 -0.061 0.000 0.779 115 E CB 1.007 30.654 29.700 -0.087 0.000 1.278 115 E HN 0.225 nan 8.360 nan 0.000 0.456 116 P HA -0.156 nan 4.420 nan 0.000 0.225 116 P C 0.831 178.088 177.300 -0.072 0.000 1.148 116 P CA 1.397 64.456 63.100 -0.069 0.000 0.779 116 P CB -0.082 31.572 31.700 -0.076 0.000 0.780 117 T N -4.238 110.261 114.554 -0.091 0.000 3.148 117 T HA 0.106 4.457 4.350 0.001 0.000 0.253 117 T C 0.957 175.615 174.700 -0.070 0.000 1.134 117 T CA -0.168 61.883 62.100 -0.081 0.000 1.051 117 T CB -0.277 68.535 68.868 -0.094 0.000 0.959 117 T HN -0.098 nan 8.240 nan 0.000 0.525 118 R N 2.556 123.012 120.500 -0.074 0.000 2.500 118 R HA 0.392 4.732 4.340 0.001 0.000 0.275 118 R C 1.157 177.434 176.300 -0.038 0.000 1.051 118 R CA -0.227 55.839 56.100 -0.057 0.000 1.088 118 R CB 0.517 30.779 30.300 -0.063 0.000 1.063 118 R HN 0.348 nan 8.270 nan 0.000 0.511 119 N N -0.037 118.646 118.700 -0.028 0.000 2.203 119 N HA 0.008 4.748 4.740 0.001 0.000 0.207 119 N C -0.956 174.542 175.510 -0.021 0.000 1.130 119 N CA -0.202 52.836 53.050 -0.021 0.000 0.861 119 N CB 0.453 38.932 38.487 -0.013 0.000 1.005 119 N HN 0.321 nan 8.380 nan 0.000 0.507 120 T N 3.221 117.760 114.554 -0.025 0.000 2.779 120 T HA 0.268 4.618 4.350 0.001 0.000 0.296 120 T C -2.490 172.196 174.700 -0.023 0.000 0.938 120 T CA -0.752 61.333 62.100 -0.025 0.000 1.119 120 T CB 1.010 69.860 68.868 -0.030 0.000 0.891 120 T HN 0.138 nan 8.240 nan 0.000 0.526 121 P HA 0.166 nan 4.420 nan 0.000 0.263 121 P C 0.962 178.252 177.300 -0.017 0.000 1.195 121 P CA -0.218 62.871 63.100 -0.018 0.000 0.762 121 P CB 0.439 32.130 31.700 -0.016 0.000 0.799 122 I N 2.635 123.195 120.570 -0.016 0.000 2.335 122 I HA -0.301 3.870 4.170 0.001 0.000 0.251 122 I C 1.419 177.529 176.117 -0.012 0.000 1.129 122 I CA 1.645 62.936 61.300 -0.014 0.000 1.402 122 I CB 0.168 38.161 38.000 -0.011 0.000 1.069 122 I HN 0.326 nan 8.210 nan 0.000 0.424 123 E N 0.516 120.709 120.200 -0.012 0.000 2.153 123 E HA -0.197 4.153 4.350 0.001 0.000 0.194 123 E C 2.204 178.797 176.600 -0.012 0.000 0.988 123 E CA 1.033 57.426 56.400 -0.011 0.000 0.811 123 E CB -0.172 29.522 29.700 -0.010 0.000 0.746 123 E HN 0.448 nan 8.360 nan 0.000 0.466 124 R N 0.070 120.562 120.500 -0.014 0.000 2.092 124 R HA -0.021 4.319 4.340 0.001 0.000 0.231 124 R C 2.303 178.593 176.300 -0.017 0.000 1.119 124 R CA 0.947 57.037 56.100 -0.016 0.000 0.970 124 R CB -0.363 29.927 30.300 -0.018 0.000 0.864 124 R HN 0.221 nan 8.270 nan 0.000 0.440 125 L N 0.568 121.781 121.223 -0.018 0.000 2.072 125 L HA -0.119 4.222 4.340 0.001 0.000 0.205 125 L C 2.167 179.029 176.870 -0.014 0.000 1.079 125 L CA 1.281 56.110 54.840 -0.018 0.000 0.752 125 L CB -0.415 41.633 42.059 -0.019 0.000 0.906 125 L HN 0.180 nan 8.230 nan 0.000 0.436 126 E N 0.212 120.406 120.200 -0.011 0.000 2.160 126 E HA -0.210 4.141 4.350 0.001 0.000 0.195 126 E C 1.901 178.496 176.600 -0.008 0.000 0.991 126 E CA 0.849 57.244 56.400 -0.008 0.000 0.810 126 E CB 0.082 29.779 29.700 -0.005 0.000 0.742 126 E HN 0.282 nan 8.360 nan 0.000 0.466 127 K N 0.193 120.587 120.400 -0.010 0.000 2.365 127 K HA -0.032 4.289 4.320 0.001 0.000 0.199 127 K C 1.826 178.420 176.600 -0.010 0.000 1.045 127 K CA 0.734 57.015 56.287 -0.009 0.000 0.962 127 K CB -0.003 32.491 32.500 -0.010 0.000 0.759 127 K HN 0.276 nan 8.250 nan 0.000 0.469 128 I N -0.254 120.309 120.570 -0.012 0.000 2.512 128 I HA 0.016 4.187 4.170 0.001 0.000 0.247 128 I C 0.827 176.937 176.117 -0.012 0.000 1.094 128 I CA 0.264 61.556 61.300 -0.013 0.000 1.427 128 I CB 0.168 38.158 38.000 -0.017 0.000 1.149 128 I HN -0.044 nan 8.210 nan 0.000 0.438 129 A N -0.291 122.521 122.820 -0.013 0.000 2.610 129 A HA 0.608 4.929 4.320 0.001 0.000 0.291 129 A C -2.732 174.845 177.584 -0.011 0.000 1.086 129 A CA -1.104 50.926 52.037 -0.012 0.000 0.677 129 A CB 0.338 19.329 19.000 -0.015 0.000 1.278 129 A HN -0.191 nan 8.150 nan 0.000 0.414 130 P HA 0.221 nan 4.420 nan 0.000 0.261 130 P C -0.489 176.804 177.300 -0.013 0.000 1.183 130 P CA 0.911 64.007 63.100 -0.008 0.000 0.761 130 P CB 0.411 32.105 31.700 -0.010 0.000 0.785 131 T N 2.637 117.189 114.554 -0.003 0.000 2.848 131 T HA 0.529 4.880 4.350 0.001 0.000 0.285 131 T C -0.322 174.387 174.700 0.014 0.000 0.995 131 T CA -0.529 61.567 62.100 -0.006 0.000 0.970 131 T CB 1.102 69.966 68.868 -0.007 0.000 0.976 131 T HN 0.230 nan 8.240 nan 0.000 0.441 132 V N 0.206 120.124 119.914 0.007 0.000 2.823 132 V HA 0.914 5.034 4.120 0.001 0.000 0.312 132 V C -0.276 175.843 176.094 0.042 0.000 1.072 132 V CA -0.834 61.499 62.300 0.055 0.000 0.937 132 V CB 2.051 33.900 31.823 0.044 0.000 1.013 132 V HN 0.773 nan 8.190 nan 0.000 0.430 133 S N 4.213 119.958 115.700 0.075 0.000 2.456 133 S HA 0.800 5.271 4.470 0.001 0.000 0.316 133 S C -0.522 174.121 174.600 0.071 0.000 1.089 133 S CA -0.703 57.523 58.200 0.042 0.000 1.101 133 S CB 0.484 63.694 63.200 0.017 0.000 0.995 133 S HN 1.052 nan 8.310 nan 0.000 0.468 134 I N 1.621 122.217 120.570 0.043 0.000 2.509 134 I HA 0.685 4.855 4.170 0.001 0.000 0.293 134 I C -1.101 175.021 176.117 0.010 0.000 1.020 134 I CA -0.795 60.537 61.300 0.054 0.000 1.088 134 I CB 2.040 40.081 38.000 0.070 0.000 1.267 134 I HN 0.356 nan 8.210 nan 0.000 0.430 135 D N 3.682 124.079 120.400 -0.004 0.000 2.440 135 D HA 0.216 4.857 4.640 0.001 0.000 0.239 135 D C 0.669 176.932 176.300 -0.063 0.000 1.084 135 D CA -0.390 53.571 54.000 -0.065 0.000 0.843 135 D CB 1.038 41.781 40.800 -0.094 0.000 1.097 135 D HN 0.796 nan 8.370 nan 0.000 0.531 136 H N 2.744 121.786 119.070 -0.047 0.000 2.545 136 H HA 0.042 4.598 4.556 0.000 0.000 0.282 136 H C 1.284 176.593 175.328 -0.031 0.000 1.020 136 H CA 0.927 56.955 56.048 -0.034 0.000 1.243 136 H CB -0.056 29.683 29.762 -0.039 0.000 1.377 136 H HN 0.360 nan 8.280 nan 0.000 0.581 137 L N 0.546 121.492 121.223 -0.463 0.000 2.376 137 L HA -0.025 4.315 4.340 0.001 0.000 0.219 137 L C 0.467 177.259 176.870 -0.129 0.000 1.133 137 L CA 0.730 55.390 54.840 -0.299 0.000 0.816 137 L CB -0.194 41.672 42.059 -0.322 0.000 0.933 137 L HN 0.380 nan 8.230 nan 0.000 0.449 138 K N 0.158 120.503 120.400 -0.092 0.000 2.296 138 K HA 0.498 4.818 4.320 0.001 0.000 0.257 138 K C 0.646 177.238 176.600 -0.014 0.000 1.088 138 K CA 0.257 56.514 56.287 -0.050 0.000 0.980 138 K CB 1.000 33.471 32.500 -0.048 0.000 1.430 138 K HN 0.086 nan 8.250 nan 0.000 0.441 139 G N 1.759 110.554 108.800 -0.008 0.000 2.234 139 G HA2 -0.215 3.745 3.960 0.001 0.000 0.235 139 G HA3 -0.215 3.745 3.960 0.001 0.000 0.235 139 G C 0.657 175.576 174.900 0.031 0.000 0.997 139 G CA -0.034 45.074 45.100 0.013 0.000 0.623 139 G HN 1.188 nan 8.290 nan 0.000 0.514 140 G N -0.011 108.818 108.800 0.049 0.000 2.569 140 G HA2 0.174 4.134 3.960 0.001 0.000 0.259 140 G HA3 0.174 4.134 3.960 0.001 0.000 0.259 140 G C 1.488 176.439 174.900 0.085 0.000 1.263 140 G CA 2.131 47.280 45.100 0.083 0.000 0.928 140 G HN 1.945 nan 8.290 nan 0.000 0.572 141 A N 0.233 123.092 122.820 0.065 0.000 1.892 141 A HA 0.073 4.393 4.320 0.001 0.000 0.218 141 A C 0.777 178.446 177.584 0.142 0.000 1.188 141 A CA 3.321 55.416 52.037 0.096 0.000 0.631 141 A CB -1.554 17.448 19.000 0.002 0.000 0.822 141 A HN 0.588 nan 8.150 nan 0.000 0.447 142 P HA -0.156 nan 4.420 nan 0.000 0.216 142 P C 1.331 178.713 177.300 0.138 0.000 1.153 142 P CA 1.306 64.448 63.100 0.071 0.000 0.858 142 P CB -0.024 31.700 31.700 0.039 0.000 0.789 143 E N -0.739 119.526 120.200 0.108 0.000 2.107 143 E HA -0.078 4.273 4.350 0.001 0.000 0.191 143 E C 2.118 178.790 176.600 0.120 0.000 0.982 143 E CA 0.775 57.237 56.400 0.103 0.000 0.809 143 E CB -0.654 29.086 29.700 0.066 0.000 0.756 143 E HN 0.300 nan 8.360 nan 0.000 0.459 144 I N 0.221 120.860 120.570 0.116 0.000 2.163 144 I HA -0.319 3.852 4.170 0.001 0.000 0.243 144 I C 2.240 178.380 176.117 0.038 0.000 1.085 144 I CA 1.371 62.707 61.300 0.060 0.000 1.347 144 I CB -0.400 37.607 38.000 0.012 0.000 1.044 144 I HN 0.074 nan 8.210 nan 0.000 0.408 145 Y N 0.341 120.682 120.300 0.069 0.000 2.200 145 Y HA -0.205 4.346 4.550 0.001 0.000 0.290 145 Y C 2.777 178.742 175.900 0.109 0.000 1.137 145 Y CA 1.448 59.613 58.100 0.108 0.000 1.163 145 Y CB -0.388 38.183 38.460 0.185 0.000 0.988 145 Y HN 0.031 nan 8.280 nan 0.000 0.518 146 R N 0.847 121.497 120.500 0.250 0.000 2.083 146 R HA -0.207 4.133 4.340 0.001 0.000 0.237 146 R C 1.993 178.389 176.300 0.160 0.000 1.137 146 R CA 1.965 58.174 56.100 0.182 0.000 0.951 146 R CB -0.132 30.257 30.300 0.148 0.000 0.851 146 R HN 0.275 nan 8.270 nan 0.000 0.434 147 K N 0.281 120.781 120.400 0.166 0.000 2.026 147 K HA -0.110 4.210 4.320 0.001 0.000 0.208 147 K C 2.199 178.855 176.600 0.094 0.000 1.048 147 K CA 1.509 57.938 56.287 0.237 0.000 0.929 147 K CB -0.185 32.484 32.500 0.283 0.000 0.713 147 K HN 0.189 nan 8.250 nan 0.000 0.439 148 L N 0.536 121.761 121.223 0.005 0.000 2.083 148 L HA -0.203 4.138 4.340 0.001 0.000 0.209 148 L C 2.587 179.430 176.870 -0.044 0.000 1.083 148 L CA 1.122 55.910 54.840 -0.086 0.000 0.752 148 L CB -0.593 41.386 42.059 -0.134 0.000 0.899 148 L HN 0.250 nan 8.230 nan 0.000 0.433 149 A N -0.169 122.673 122.820 0.037 0.000 1.902 149 A HA -0.268 4.053 4.320 0.001 0.000 0.217 149 A C 2.261 179.869 177.584 0.040 0.000 1.181 149 A CA 1.932 54.004 52.037 0.057 0.000 0.623 149 A CB -0.485 18.579 19.000 0.107 0.000 0.818 149 A HN 0.495 nan 8.150 nan 0.000 0.443 150 E N -0.673 119.566 120.200 0.065 0.000 2.047 150 E HA -0.182 4.168 4.350 0.001 0.000 0.191 150 E C 1.895 178.501 176.600 0.011 0.000 0.987 150 E CA 1.205 57.655 56.400 0.084 0.000 0.799 150 E CB -0.215 29.599 29.700 0.190 0.000 0.752 150 E HN 0.390 nan 8.360 nan 0.000 0.449 151 L N 0.904 122.053 121.223 -0.124 0.000 2.042 151 L HA -0.140 4.200 4.340 0.001 0.000 0.210 151 L C 2.360 179.119 176.870 -0.186 0.000 1.076 151 L CA 2.539 57.178 54.840 -0.335 0.000 0.749 151 L CB -0.588 41.082 42.059 -0.648 0.000 0.893 151 L HN 0.392 nan 8.230 nan 0.000 0.432 152 T N -4.651 109.835 114.554 -0.114 0.000 3.054 152 T HA 0.368 4.719 4.350 0.001 0.000 0.255 152 T C 1.274 175.971 174.700 -0.005 0.000 1.035 152 T CA 0.222 62.285 62.100 -0.062 0.000 0.941 152 T CB -0.004 68.837 68.868 -0.045 0.000 1.026 152 T HN 0.564 nan 8.240 nan 0.000 0.533 153 G N 2.160 110.956 108.800 -0.007 0.000 2.176 153 G HA2 -0.268 3.692 3.960 0.001 0.000 0.252 153 G HA3 -0.268 3.692 3.960 0.001 0.000 0.252 153 G C 0.463 175.412 174.900 0.081 0.000 1.024 153 G CA 0.455 45.578 45.100 0.040 0.000 0.755 153 G HN 1.096 nan 8.290 nan 0.000 0.507 154 T N -2.976 111.612 114.554 0.055 0.000 3.258 154 T HA 0.440 4.790 4.350 0.001 0.000 0.263 154 T C 1.543 176.274 174.700 0.053 0.000 0.983 154 T CA 0.474 62.606 62.100 0.054 0.000 0.907 154 T CB 0.611 69.507 68.868 0.047 0.000 1.096 154 T HN 0.275 nan 8.240 nan 0.000 0.556 155 Q N 1.190 121.023 119.800 0.055 0.000 2.181 155 Q HA -0.047 4.294 4.340 0.001 0.000 0.205 155 Q C 2.493 178.514 176.000 0.036 0.000 0.980 155 Q CA 1.750 57.584 55.803 0.053 0.000 0.862 155 Q CB -0.345 28.425 28.738 0.052 0.000 0.905 155 Q HN 0.537 nan 8.270 nan 0.000 0.429 156 S N 0.210 115.928 115.700 0.029 0.000 2.368 156 S HA -0.203 4.267 4.470 0.001 0.000 0.224 156 S C 1.881 176.478 174.600 -0.005 0.000 1.029 156 S CA 1.286 59.493 58.200 0.013 0.000 0.988 156 S CB -0.236 62.972 63.200 0.014 0.000 0.838 156 S HN 0.298 nan 8.310 nan 0.000 0.462 157 Q N 1.157 120.956 119.800 -0.002 0.000 2.119 157 Q HA -0.009 4.332 4.340 0.001 0.000 0.201 157 Q C 2.013 177.976 176.000 -0.061 0.000 0.972 157 Q CA 1.071 56.859 55.803 -0.025 0.000 0.847 157 Q CB -0.637 28.098 28.738 -0.005 0.000 0.903 157 Q HN 0.418 nan 8.270 nan 0.000 0.433 158 L N 0.167 121.377 121.223 -0.020 0.000 2.042 158 L HA -0.066 4.275 4.340 0.001 0.000 0.210 158 L C 2.051 178.864 176.870 -0.095 0.000 1.076 158 L CA 2.289 57.106 54.840 -0.039 0.000 0.749 158 L CB -1.174 40.935 42.059 0.083 0.000 0.893 158 L HN 0.241 nan 8.230 nan 0.000 0.432 159 A N -0.360 122.436 122.820 -0.041 0.000 1.940 159 A HA -0.179 4.141 4.320 0.001 0.000 0.219 159 A C 2.156 179.695 177.584 -0.074 0.000 1.176 159 A CA 1.887 53.904 52.037 -0.034 0.000 0.631 159 A CB -0.738 18.257 19.000 -0.007 0.000 0.814 159 A HN 0.446 nan 8.150 nan 0.000 0.446 160 I N -0.136 120.377 120.570 -0.095 0.000 2.179 160 I HA -0.217 3.953 4.170 0.001 0.000 0.242 160 I C 2.479 178.484 176.117 -0.188 0.000 1.088 160 I CA 1.216 62.452 61.300 -0.107 0.000 1.357 160 I CB -1.431 36.517 38.000 -0.085 0.000 1.051 160 I HN 0.295 nan 8.210 nan 0.000 0.409 161 L N 0.293 121.304 121.223 -0.354 0.000 2.046 161 L HA -0.203 4.138 4.340 0.001 0.000 0.208 161 L C 2.501 178.995 176.870 -0.627 0.000 1.077 161 L CA 1.367 55.774 54.840 -0.723 0.000 0.747 161 L CB -0.551 40.664 42.059 -1.405 0.000 0.896 161 L HN 0.270 nan 8.230 nan 0.000 0.432 162 E N -0.379 119.605 120.200 -0.360 0.000 2.106 162 E HA -0.245 4.105 4.350 0.001 0.000 0.192 162 E C 2.211 178.853 176.600 0.070 0.000 0.984 162 E CA 0.763 57.179 56.400 0.027 0.000 0.806 162 E CB -0.027 29.723 29.700 0.083 0.000 0.750 162 E HN 0.215 nan 8.360 nan 0.000 0.458 163 R N 1.701 122.195 120.500 -0.009 0.000 2.081 163 R HA -0.114 4.226 4.340 0.001 0.000 0.235 163 R C 2.138 178.446 176.300 0.013 0.000 1.131 163 R CA 1.675 57.776 56.100 0.000 0.000 0.960 163 R CB -0.286 30.003 30.300 -0.019 0.000 0.856 163 R HN 0.000 nan 8.270 nan 0.000 0.436 164 R N -1.156 119.346 120.500 0.004 0.000 2.083 164 R HA -0.212 4.128 4.340 0.001 0.000 0.237 164 R C 2.040 178.413 176.300 0.122 0.000 1.137 164 R CA 1.816 57.939 56.100 0.038 0.000 0.951 164 R CB -0.641 29.668 30.300 0.016 0.000 0.851 164 R HN 0.357 nan 8.270 nan 0.000 0.434 165 Y N 1.690 122.022 120.300 0.053 0.000 2.165 165 Y HA -0.297 4.253 4.550 0.001 0.000 0.286 165 Y C 2.385 178.323 175.900 0.064 0.000 1.155 165 Y CA 2.171 60.337 58.100 0.110 0.000 1.164 165 Y CB -0.651 37.949 38.460 0.234 0.000 0.978 165 Y HN 0.245 nan 8.280 nan 0.000 0.513 166 Q N -0.149 119.610 119.800 -0.068 0.000 2.061 166 Q HA -0.231 4.109 4.340 0.001 0.000 0.204 166 Q C 2.318 178.243 176.000 -0.124 0.000 0.984 166 Q CA 1.996 57.709 55.803 -0.150 0.000 0.846 166 Q CB -0.409 28.299 28.738 -0.050 0.000 0.902 166 Q HN 0.551 nan 8.270 nan 0.000 0.421 167 A N 0.452 123.240 122.820 -0.054 0.000 1.933 167 A HA -0.239 4.081 4.320 0.001 0.000 0.218 167 A C 1.943 179.503 177.584 -0.040 0.000 1.175 167 A CA 1.639 53.654 52.037 -0.036 0.000 0.628 167 A CB -0.531 18.464 19.000 -0.010 0.000 0.814 167 A HN 0.573 nan 8.150 nan 0.000 0.444 168 Q N -0.641 119.142 119.800 -0.028 0.000 2.084 168 Q HA -0.118 4.223 4.340 0.001 0.000 0.202 168 Q C 1.993 177.957 176.000 -0.060 0.000 0.978 168 Q CA 1.308 57.107 55.803 -0.006 0.000 0.844 168 Q CB -0.261 28.528 28.738 0.085 0.000 0.898 168 Q HN 0.578 nan 8.270 nan 0.000 0.426 169 I N 1.261 121.721 120.570 -0.183 0.000 2.179 169 I HA -0.253 3.917 4.170 0.001 0.000 0.242 169 I C 1.666 177.713 176.117 -0.117 0.000 1.088 169 I CA 1.506 62.690 61.300 -0.194 0.000 1.357 169 I CB -1.272 36.510 38.000 -0.362 0.000 1.051 169 I HN 0.300 nan 8.210 nan 0.000 0.409 170 N N 0.755 119.390 118.700 -0.109 0.000 2.166 170 N HA -0.143 4.598 4.740 0.001 0.000 0.186 170 N C 1.950 177.428 175.510 -0.052 0.000 1.019 170 N CA 1.251 54.256 53.050 -0.075 0.000 0.856 170 N CB -0.079 38.371 38.487 -0.063 0.000 0.993 170 N HN 0.348 nan 8.380 nan 0.000 0.426 171 A N 1.172 123.969 122.820 -0.039 0.000 1.877 171 A HA -0.131 4.189 4.320 0.001 0.000 0.216 171 A C 2.108 179.683 177.584 -0.015 0.000 1.186 171 A CA 1.033 53.058 52.037 -0.020 0.000 0.620 171 A CB -0.696 18.300 19.000 -0.007 0.000 0.822 171 A HN 0.232 nan 8.150 nan 0.000 0.443 172 L N -0.091 121.124 121.223 -0.013 0.000 2.017 172 L HA -0.120 4.220 4.340 0.001 0.000 0.208 172 L C 2.192 179.043 176.870 -0.032 0.000 1.073 172 L CA 2.225 57.069 54.840 0.006 0.000 0.745 172 L CB -0.667 41.417 42.059 0.042 0.000 0.894 172 L HN 0.354 nan 8.230 nan 0.000 0.432 173 K N -0.729 119.629 120.400 -0.070 0.000 2.152 173 K HA -0.100 4.220 4.320 0.001 0.000 0.206 173 K C 1.928 178.479 176.600 -0.081 0.000 1.048 173 K CA 1.269 57.490 56.287 -0.110 0.000 0.933 173 K CB -0.307 32.129 32.500 -0.108 0.000 0.721 173 K HN 0.473 nan 8.250 nan 0.000 0.447 174 A N 0.590 123.379 122.820 -0.053 0.000 2.119 174 A HA -0.058 4.262 4.320 0.001 0.000 0.216 174 A C 1.939 179.507 177.584 -0.026 0.000 1.152 174 A CA 1.266 53.280 52.037 -0.037 0.000 0.708 174 A CB -0.383 18.600 19.000 -0.028 0.000 0.805 174 A HN 0.192 nan 8.150 nan 0.000 0.460 175 T N -0.111 114.431 114.554 -0.021 0.000 2.985 175 T HA 0.291 4.641 4.350 0.001 0.000 0.266 175 T C 0.620 175.318 174.700 -0.003 0.000 1.076 175 T CA 1.283 63.380 62.100 -0.004 0.000 1.135 175 T CB -0.501 68.375 68.868 0.012 0.000 0.890 175 T HN 0.656 nan 8.240 nan 0.000 0.480 176 L N -2.396 118.813 121.223 -0.023 0.000 2.869 176 L HA 0.574 4.914 4.340 0.001 0.000 0.265 176 L C -2.030 174.796 176.870 -0.073 0.000 1.011 176 L CA -1.164 53.663 54.840 -0.022 0.000 0.913 176 L CB 1.630 43.700 42.059 0.019 0.000 1.490 176 L HN -0.387 nan 8.230 nan 0.000 0.410 177 D N 1.362 121.727 120.400 -0.058 0.000 2.508 177 D HA 0.158 4.798 4.640 0.001 0.000 0.224 177 D C 1.337 177.547 176.300 -0.150 0.000 1.171 177 D CA 0.676 54.622 54.000 -0.089 0.000 1.006 177 D CB 0.939 41.712 40.800 -0.044 0.000 1.073 177 D HN 0.691 nan 8.370 nan 0.000 0.513 178 S N 2.315 117.817 115.700 -0.329 0.000 2.400 178 S HA -0.205 4.265 4.470 0.001 0.000 0.232 178 S C 1.580 175.916 174.600 -0.441 0.000 1.025 178 S CA 0.632 58.403 58.200 -0.714 0.000 0.993 178 S CB -0.046 62.338 63.200 -1.359 0.000 0.808 178 S HN 0.368 nan 8.310 nan 0.000 0.478 179 Q N 1.062 120.707 119.800 -0.259 0.000 2.437 179 Q HA 0.114 4.454 4.340 0.001 0.000 0.210 179 Q C 1.517 177.483 176.000 -0.056 0.000 0.972 179 Q CA 0.896 56.619 55.803 -0.133 0.000 0.903 179 Q CB -0.165 28.516 28.738 -0.095 0.000 0.967 179 Q HN 0.690 nan 8.270 nan 0.000 0.486 180 K N -0.384 119.992 120.400 -0.040 0.000 2.367 180 K HA 0.211 4.531 4.320 0.001 0.000 0.194 180 K C 0.267 176.906 176.600 0.065 0.000 1.027 180 K CA 0.075 56.370 56.287 0.013 0.000 1.075 180 K CB 0.743 33.251 32.500 0.014 0.000 0.845 180 K HN 0.080 nan 8.250 nan 0.000 0.529 181 I N 1.655 122.288 120.570 0.106 0.000 2.404 181 I HA 0.079 4.250 4.170 0.001 0.000 0.293 181 I C 0.193 176.459 176.117 0.249 0.000 0.992 181 I CA -0.797 60.645 61.300 0.237 0.000 1.149 181 I CB 1.909 40.151 38.000 0.404 0.000 1.315 181 I HN -0.042 nan 8.210 nan 0.000 0.446 182 T N 3.830 118.494 114.554 0.182 0.000 2.875 182 T HA 0.747 5.098 4.350 0.001 0.000 0.284 182 T C -0.301 174.465 174.700 0.109 0.000 0.995 182 T CA -0.666 61.492 62.100 0.097 0.000 1.060 182 T CB 1.635 70.549 68.868 0.076 0.000 0.967 182 T HN 0.464 nan 8.240 nan 0.000 0.476 183 V N -0.859 119.039 119.914 -0.028 0.000 3.040 183 V HA 0.960 5.081 4.120 0.001 0.000 0.312 183 V C -0.500 175.682 176.094 0.146 0.000 1.115 183 V CA -0.849 61.485 62.300 0.056 0.000 0.998 183 V CB 1.713 33.476 31.823 -0.100 0.000 1.042 183 V HN 1.145 nan 8.190 nan 0.000 0.433 184 S N 1.366 117.237 115.700 0.286 0.000 2.548 184 S HA 0.795 5.266 4.470 0.001 0.000 0.276 184 S C -1.310 173.474 174.600 0.307 0.000 1.129 184 S CA -0.415 57.970 58.200 0.309 0.000 0.931 184 S CB 1.791 65.130 63.200 0.232 0.000 1.068 184 S HN 1.195 nan 8.310 nan 0.000 0.480 185 V N 6.139 126.194 119.914 0.236 0.000 2.448 185 V HA 0.635 4.755 4.120 0.001 0.000 0.295 185 V C 0.001 176.139 176.094 0.074 0.000 1.025 185 V CA -0.622 61.745 62.300 0.112 0.000 0.859 185 V CB 0.925 32.740 31.823 -0.014 0.000 0.988 185 V HN 0.833 nan 8.190 nan 0.000 0.431 186 I N 2.242 122.841 120.570 0.049 0.000 2.892 186 I HA 0.877 5.048 4.170 0.001 0.000 0.306 186 I C -0.929 175.209 176.117 0.034 0.000 1.078 186 I CA -0.881 60.462 61.300 0.071 0.000 1.032 186 I CB 2.393 40.460 38.000 0.112 0.000 1.229 186 I HN 0.655 nan 8.210 nan 0.000 0.435 187 Q N 3.197 123.038 119.800 0.067 0.000 2.268 187 Q HA 0.688 5.028 4.340 0.001 0.000 0.266 187 Q C -1.247 174.779 176.000 0.042 0.000 1.006 187 Q CA -0.692 55.155 55.803 0.073 0.000 0.824 187 Q CB 2.291 31.131 28.738 0.169 0.000 1.306 187 Q HN 1.047 nan 8.270 nan 0.000 0.424 188 A N 3.519 126.340 122.820 0.003 0.000 2.524 188 A HA 0.285 4.605 4.320 0.001 0.000 0.250 188 A C -0.304 177.287 177.584 0.011 0.000 1.078 188 A CA 0.252 52.273 52.037 -0.026 0.000 0.761 188 A CB -0.058 18.901 19.000 -0.068 0.000 1.012 188 A HN 0.674 nan 8.150 nan 0.000 0.500 189 N N 1.722 120.427 118.700 0.008 0.000 2.675 189 N HA 0.176 4.916 4.740 0.001 0.000 0.254 189 N C -0.770 174.746 175.510 0.009 0.000 1.224 189 N CA -0.224 52.838 53.050 0.020 0.000 0.777 189 N CB 0.343 38.850 38.487 0.033 0.000 1.256 189 N HN 0.531 nan 8.380 nan 0.000 0.531 190 Q N 1.823 121.627 119.800 0.006 0.000 2.443 190 Q HA -0.185 4.156 4.340 0.001 0.000 0.337 190 Q C 0.891 176.890 176.000 -0.002 0.000 1.401 190 Q CA 1.511 57.317 55.803 0.004 0.000 0.943 190 Q CB -1.793 26.951 28.738 0.010 0.000 1.177 190 Q HN 1.123 nan 8.270 nan 0.000 0.394 191 G N -0.912 107.881 108.800 -0.012 0.000 2.199 191 G HA2 -0.344 3.616 3.960 0.001 0.000 0.254 191 G HA3 -0.344 3.616 3.960 0.001 0.000 0.254 191 G C 0.205 175.093 174.900 -0.020 0.000 0.982 191 G CA 0.869 45.960 45.100 -0.016 0.000 0.632 191 G HN 0.604 nan 8.290 nan 0.000 0.529 192 K N -0.472 119.919 120.400 -0.015 0.000 2.349 192 K HA 0.848 5.169 4.320 0.001 0.000 0.243 192 K C -0.813 175.781 176.600 -0.010 0.000 1.058 192 K CA -1.259 55.021 56.287 -0.013 0.000 0.871 192 K CB 1.799 34.297 32.500 -0.003 0.000 1.337 192 K HN 0.049 nan 8.250 nan 0.000 0.469 193 I N 1.749 122.319 120.570 -0.000 0.000 2.362 193 I HA 0.235 4.405 4.170 0.001 0.000 0.289 193 I C -0.350 175.788 176.117 0.035 0.000 0.994 193 I CA -0.659 60.649 61.300 0.013 0.000 1.158 193 I CB 0.945 38.954 38.000 0.016 0.000 1.315 193 I HN 0.675 nan 8.210 nan 0.000 0.451 194 N N 5.951 124.682 118.700 0.052 0.000 2.455 194 N HA 0.537 5.277 4.740 0.001 0.000 0.280 194 N C -0.644 174.924 175.510 0.097 0.000 1.055 194 N CA -0.109 52.983 53.050 0.071 0.000 0.961 194 N CB 2.181 40.717 38.487 0.081 0.000 1.121 194 N HN 0.497 nan 8.380 nan 0.000 0.476 198 S N 0.503 116.089 115.700 -0.189 0.000 2.750 198 S HA 0.240 4.710 4.470 0.001 0.000 0.276 198 S C -1.644 172.868 174.600 -0.147 0.000 1.165 198 S CA -0.508 57.559 58.200 -0.223 0.000 1.047 198 S CB 0.354 63.455 63.200 -0.165 0.000 1.056 198 S HN 0.357 nan 8.310 nan 0.000 0.481 199 Y N 7.891 128.086 120.300 -0.175 0.000 2.530 199 Y HA 0.206 4.757 4.550 0.001 0.000 0.340 199 Y C 1.267 177.142 175.900 -0.041 0.000 1.247 199 Y CA 0.665 58.701 58.100 -0.106 0.000 1.727 199 Y CB -0.711 37.747 38.460 -0.004 0.000 1.613 199 Y HN 0.911 nan 8.280 nan 0.000 0.464 200 H N -0.434 118.546 119.070 -0.151 0.000 1.452 200 H HA -0.393 4.163 4.556 0.000 0.000 0.090 200 H C 1.865 177.157 175.328 -0.059 0.000 0.964 200 H CA 1.365 57.330 56.048 -0.139 0.000 1.901 200 H CB -1.308 28.312 29.762 -0.236 0.000 2.257 200 H HN 0.507 nan 8.280 nan 0.000 0.961 201 S N 0.541 116.305 115.700 0.108 0.000 2.355 201 S HA -0.097 4.374 4.470 0.001 0.000 0.222 201 S C 2.173 176.791 174.600 0.030 0.000 1.031 201 S CA 1.599 59.803 58.200 0.007 0.000 0.993 201 S CB -0.356 62.828 63.200 -0.027 0.000 0.859 201 S HN 0.334 nan 8.310 nan 0.000 0.453 202 L N 1.804 123.083 121.223 0.093 0.000 2.012 202 L HA 0.064 4.405 4.340 0.001 0.000 0.210 202 L C 2.341 179.209 176.870 -0.003 0.000 1.073 202 L CA 2.441 57.286 54.840 0.009 0.000 0.748 202 L CB -1.442 40.614 42.059 -0.004 0.000 0.891 202 L HN 0.369 nan 8.230 nan 0.000 0.431 203 G N -1.103 107.745 108.800 0.080 0.000 2.422 203 G HA2 -0.304 3.656 3.960 0.001 0.000 0.218 203 G HA3 -0.304 3.656 3.960 0.001 0.000 0.218 203 G C 1.808 176.732 174.900 0.039 0.000 1.146 203 G CA 0.755 45.880 45.100 0.043 0.000 0.769 203 G HN 0.431 nan 8.290 nan 0.000 0.547 204 R N -0.130 120.388 120.500 0.030 0.000 2.081 204 R HA -0.042 4.299 4.340 0.001 0.000 0.235 204 R C 2.563 178.949 176.300 0.143 0.000 1.131 204 R CA 1.531 57.663 56.100 0.053 0.000 0.960 204 R CB -0.334 29.961 30.300 -0.008 0.000 0.856 204 R HN 0.252 nan 8.270 nan 0.000 0.436 205 V N 1.198 121.193 119.914 0.135 0.000 2.358 205 V HA -0.216 3.905 4.120 0.001 0.000 0.246 205 V C 2.349 178.554 176.094 0.185 0.000 1.047 205 V CA 1.528 63.944 62.300 0.192 0.000 1.035 205 V CB -0.370 31.537 31.823 0.140 0.000 0.658 205 V HN 0.322 nan 8.190 nan 0.000 0.452 206 L N -0.539 120.775 121.223 0.151 0.000 2.017 206 L HA -0.175 4.165 4.340 0.001 0.000 0.208 206 L C 2.845 179.974 176.870 0.432 0.000 1.073 206 L CA 1.735 56.719 54.840 0.240 0.000 0.745 206 L CB -0.590 41.541 42.059 0.120 0.000 0.894 206 L HN 0.235 nan 8.230 nan 0.000 0.432 207 R N -0.118 120.643 120.500 0.436 0.000 2.073 207 R HA -0.158 4.182 4.340 0.001 0.000 0.234 207 R C 1.906 178.341 176.300 0.226 0.000 1.134 207 R CA 1.631 57.961 56.100 0.382 0.000 0.952 207 R CB -0.499 29.913 30.300 0.187 0.000 0.850 207 R HN 0.358 nan 8.270 nan 0.000 0.433 208 D N 0.584 121.092 120.400 0.181 0.000 2.178 208 D HA -0.086 4.554 4.640 0.001 0.000 0.202 208 D C 1.586 177.913 176.300 0.045 0.000 0.974 208 D CA 1.250 55.315 54.000 0.108 0.000 0.841 208 D CB -0.114 40.761 40.800 0.126 0.000 0.953 208 D HN 0.248 nan 8.370 nan 0.000 0.478 209 A N -0.338 122.533 122.820 0.085 0.000 2.167 209 A HA 0.340 4.661 4.320 0.001 0.000 0.214 209 A C 1.785 179.269 177.584 -0.168 0.000 1.151 209 A CA 1.296 53.328 52.037 -0.009 0.000 0.735 209 A CB -0.180 18.893 19.000 0.123 0.000 0.802 209 A HN 0.275 nan 8.150 nan 0.000 0.467 210 G N -2.289 106.470 108.800 -0.069 0.000 2.144 210 G HA2 -0.211 3.750 3.960 0.001 0.000 0.218 210 G HA3 -0.211 3.750 3.960 0.001 0.000 0.218 210 G C -0.022 174.760 174.900 -0.196 0.000 0.988 210 G CA -0.077 44.949 45.100 -0.123 0.000 0.659 210 G HN 0.277 nan 8.290 nan 0.000 0.522 211 F N 0.923 120.812 119.950 -0.101 0.000 2.490 211 F HA 0.574 5.102 4.527 0.001 0.000 0.336 211 F C 1.551 177.136 175.800 -0.358 0.000 1.178 211 F CA 0.057 57.915 58.000 -0.238 0.000 1.301 211 F CB 0.537 39.331 39.000 -0.343 0.000 1.175 211 F HN 0.014 nan 8.300 nan 0.000 0.593 212 R N 1.117 121.536 120.500 -0.135 0.000 2.573 212 R HA 0.606 4.946 4.340 0.001 0.000 0.272 212 R C -1.417 174.653 176.300 -0.382 0.000 1.009 212 R CA -0.737 55.276 56.100 -0.145 0.000 1.059 212 R CB 1.056 31.360 30.300 0.006 0.000 1.112 212 R HN 0.398 nan 8.270 nan 0.000 0.517 213 F N 0.451 120.464 119.950 0.105 0.000 2.598 213 F HA 0.432 4.959 4.527 0.001 0.000 0.327 213 F C -1.829 174.020 175.800 0.081 0.000 1.057 213 F CA -2.703 55.351 58.000 0.089 0.000 0.957 213 F CB 1.015 40.046 39.000 0.052 0.000 1.278 213 F HN 0.258 nan 8.300 nan 0.000 0.484 214 P HA 0.071 nan 4.420 nan 0.000 0.267 214 P C -2.135 175.261 177.300 0.160 0.000 1.200 214 P CA -0.732 62.474 63.100 0.178 0.000 0.772 214 P CB 0.178 31.975 31.700 0.161 0.000 0.855 215 P HA -0.182 nan 4.420 nan 0.000 0.216 215 P C 1.443 178.798 177.300 0.092 0.000 1.150 215 P CA 0.917 64.077 63.100 0.100 0.000 0.843 215 P CB -0.139 31.608 31.700 0.078 0.000 0.787 216 L N -1.234 120.041 121.223 0.088 0.000 2.079 216 L HA -0.158 4.183 4.340 0.001 0.000 0.210 216 L C 2.095 179.010 176.870 0.075 0.000 1.081 216 L CA 1.767 56.652 54.840 0.074 0.000 0.752 216 L CB -1.231 40.870 42.059 0.070 0.000 0.896 216 L HN -0.132 nan 8.230 nan 0.000 0.433 217 I N -0.571 120.050 120.570 0.084 0.000 2.252 217 I HA -0.206 3.965 4.170 0.001 0.000 0.245 217 I C 2.276 178.426 176.117 0.056 0.000 1.102 217 I CA 1.013 62.341 61.300 0.047 0.000 1.385 217 I CB -0.577 37.429 38.000 0.011 0.000 1.064 217 I HN 0.230 nan 8.210 nan 0.000 0.414 218 E N 0.240 120.490 120.200 0.085 0.000 2.265 218 E HA -0.164 4.186 4.350 0.001 0.000 0.196 218 E C 2.286 178.956 176.600 0.116 0.000 0.996 218 E CA 1.423 57.891 56.400 0.113 0.000 0.832 218 E CB -0.447 29.327 29.700 0.123 0.000 0.756 218 E HN 0.605 nan 8.360 nan 0.000 0.491 219 S N 0.278 116.031 115.700 0.088 0.000 2.496 219 S HA 0.009 4.479 4.470 0.001 0.000 0.224 219 S C 1.125 175.755 174.600 0.051 0.000 0.996 219 S CA -0.201 58.036 58.200 0.062 0.000 0.927 219 S CB -0.321 62.909 63.200 0.050 0.000 0.774 219 S HN 0.062 nan 8.310 nan 0.000 0.524 220 I N 4.156 124.772 120.570 0.077 0.000 2.471 220 I HA 0.246 4.416 4.170 0.001 0.000 0.286 220 I C -2.043 174.064 176.117 -0.017 0.000 1.079 220 I CA -2.343 58.989 61.300 0.053 0.000 1.398 220 I CB 0.475 38.526 38.000 0.086 0.000 1.403 220 I HN 0.118 nan 8.210 nan 0.000 0.530 221 P HA 0.025 nan 4.420 nan 0.000 0.269 221 P C -0.614 176.490 177.300 -0.326 0.000 1.215 221 P CA -0.209 62.787 63.100 -0.173 0.000 0.780 221 P CB 0.405 32.042 31.700 -0.105 0.000 0.898 222 E N 0.575 120.484 120.200 -0.484 0.000 2.452 222 E HA 0.184 4.535 4.350 0.001 0.000 0.261 222 E C 1.230 177.698 176.600 -0.221 0.000 0.987 222 E CA 0.804 56.876 56.400 -0.548 0.000 0.926 222 E CB -0.336 29.133 29.700 -0.384 0.000 0.934 222 E HN 0.808 nan 8.360 nan 0.000 0.452 223 G N 2.450 111.179 108.800 -0.119 0.000 2.184 223 G HA2 -0.266 3.694 3.960 0.001 0.000 0.264 223 G HA3 -0.266 3.694 3.960 0.001 0.000 0.264 223 G C 0.513 175.378 174.900 -0.058 0.000 0.975 223 G CA -0.038 45.021 45.100 -0.067 0.000 0.642 223 G HN 0.800 nan 8.290 nan 0.000 0.536 224 G N -0.587 108.181 108.800 -0.054 0.000 2.511 224 G HA2 0.896 4.856 3.960 0.001 0.000 0.316 224 G HA3 0.896 4.856 3.960 0.001 0.000 0.316 224 G C -0.032 174.866 174.900 -0.004 0.000 1.210 224 G CA -0.026 45.055 45.100 -0.032 0.000 0.969 224 G HN 1.198 nan 8.290 nan 0.000 0.492 228 V N -0.812 119.115 119.914 0.021 0.000 2.769 228 V HA 0.780 4.901 4.120 0.001 0.000 0.312 228 V C 0.103 176.199 176.094 0.004 0.000 1.061 228 V CA -0.475 61.835 62.300 0.016 0.000 0.931 228 V CB 1.961 33.800 31.823 0.025 0.000 1.010 228 V HN 0.528 nan 8.190 nan 0.000 0.433 229 S N 3.068 118.766 115.700 -0.004 0.000 2.560 229 S HA 0.440 4.910 4.470 0.001 0.000 0.284 229 S C 1.600 176.180 174.600 -0.032 0.000 1.327 229 S CA 0.219 58.408 58.200 -0.018 0.000 1.055 229 S CB 0.949 64.135 63.200 -0.022 0.000 0.868 229 S HN 1.876 nan 8.310 nan 0.000 0.506 230 A N 3.868 126.661 122.820 -0.045 0.000 1.986 230 A HA -0.172 4.148 4.320 0.001 0.000 0.220 230 A C 2.052 179.559 177.584 -0.128 0.000 1.171 230 A CA 1.936 53.932 52.037 -0.068 0.000 0.640 230 A CB -0.797 18.164 19.000 -0.066 0.000 0.811 230 A HN 1.011 nan 8.150 nan 0.000 0.451 231 E N -0.061 120.060 120.200 -0.131 0.000 2.268 231 E HA -0.181 4.169 4.350 0.001 0.000 0.195 231 E C 1.462 177.977 176.600 -0.142 0.000 0.995 231 E CA 0.968 57.258 56.400 -0.183 0.000 0.836 231 E CB -0.226 29.404 29.700 -0.116 0.000 0.763 231 E HN 0.658 nan 8.360 nan 0.000 0.491 232 R N 0.358 120.814 120.500 -0.074 0.000 2.388 232 R HA 0.265 4.606 4.340 0.001 0.000 0.247 232 R C 2.105 178.407 176.300 0.002 0.000 0.931 232 R CA -0.251 55.833 56.100 -0.025 0.000 1.082 232 R CB 0.049 30.347 30.300 -0.004 0.000 1.135 232 R HN 0.187 nan 8.270 nan 0.000 0.525 233 L N 1.326 122.542 121.223 -0.012 0.000 2.034 233 L HA -0.218 4.122 4.340 0.001 0.000 0.217 233 L C -0.723 176.206 176.870 0.098 0.000 1.077 233 L CA 2.011 56.884 54.840 0.056 0.000 0.769 233 L CB -1.089 41.021 42.059 0.084 0.000 0.890 233 L HN 0.101 nan 8.230 nan 0.000 0.435 234 P HA -0.210 nan 4.420 nan 0.000 0.216 234 P C 1.049 178.402 177.300 0.089 0.000 1.150 234 P CA 1.382 64.550 63.100 0.113 0.000 0.843 234 P CB -0.026 31.742 31.700 0.113 0.000 0.787 235 E N -1.130 119.114 120.200 0.074 0.000 2.409 235 E HA -0.053 4.298 4.350 0.001 0.000 0.198 235 E C 1.297 177.950 176.600 0.088 0.000 1.024 235 E CA 0.510 56.953 56.400 0.072 0.000 0.861 235 E CB -0.347 29.388 29.700 0.058 0.000 0.788 235 E HN 0.326 nan 8.360 nan 0.000 0.521 236 L N 0.427 121.710 121.223 0.099 0.000 2.693 236 L HA 0.156 4.496 4.340 0.001 0.000 0.235 236 L C 0.529 177.480 176.870 0.134 0.000 1.127 236 L CA -0.457 54.455 54.840 0.120 0.000 0.914 236 L CB 0.253 42.384 42.059 0.119 0.000 1.193 236 L HN -0.034 nan 8.230 nan 0.000 0.502 237 D N 1.063 121.534 120.400 0.119 0.000 2.382 237 D HA 0.497 5.137 4.640 0.001 0.000 0.240 237 D C -0.099 176.259 176.300 0.098 0.000 1.146 237 D CA 0.475 54.539 54.000 0.108 0.000 0.897 237 D CB 1.279 42.130 40.800 0.085 0.000 1.197 237 D HN 0.209 nan 8.370 nan 0.000 0.432 238 A N 2.306 125.175 122.820 0.082 0.000 2.557 238 A HA 0.328 4.648 4.320 0.001 0.000 0.292 238 A C 0.490 178.087 177.584 0.021 0.000 1.139 238 A CA -0.514 51.569 52.037 0.076 0.000 0.665 238 A CB 0.609 19.680 19.000 0.119 0.000 1.285 238 A HN 0.464 nan 8.150 nan 0.000 0.433 239 D N -0.460 119.957 120.400 0.029 0.000 2.104 239 D HA -0.012 4.628 4.640 0.001 0.000 0.194 239 D C -0.205 175.885 176.300 -0.349 0.000 0.994 239 D CA 2.098 56.044 54.000 -0.090 0.000 0.830 239 D CB -0.122 40.728 40.800 0.083 0.000 0.959 239 D HN 0.362 nan 8.370 nan 0.000 0.452 240 F N -0.534 119.395 119.950 -0.034 0.000 2.540 240 F HA 0.388 4.916 4.527 0.001 0.000 0.317 240 F C -0.186 175.544 175.800 -0.116 0.000 1.104 240 F CA -1.011 56.903 58.000 -0.143 0.000 0.913 240 F CB 2.270 41.115 39.000 -0.259 0.000 1.170 240 F HN -0.438 nan 8.300 nan 0.000 0.450 241 V N 3.953 123.865 119.914 -0.003 0.000 2.448 241 V HA 0.411 4.532 4.120 0.001 0.000 0.295 241 V C -0.705 175.289 176.094 -0.167 0.000 1.025 241 V CA -0.851 61.497 62.300 0.080 0.000 0.859 241 V CB 1.382 33.362 31.823 0.263 0.000 0.988 241 V HN 0.499 nan 8.190 nan 0.000 0.431 242 F N 2.955 122.892 119.950 -0.022 0.000 2.450 242 F HA 0.852 5.380 4.527 0.001 0.000 0.332 242 F C 0.515 176.198 175.800 -0.194 0.000 1.093 242 F CA -0.253 57.653 58.000 -0.157 0.000 1.003 242 F CB 1.971 40.890 39.000 -0.136 0.000 1.151 242 F HN 0.598 nan 8.300 nan 0.000 0.474 243 A N 0.808 123.568 122.820 -0.100 0.000 2.569 243 A HA 0.851 5.172 4.320 0.001 0.000 0.290 243 A C -0.805 176.754 177.584 -0.042 0.000 1.136 243 A CA -0.630 51.356 52.037 -0.085 0.000 0.710 243 A CB 1.550 20.550 19.000 0.000 0.000 1.303 243 A HN 0.702 nan 8.150 nan 0.000 0.413 244 T N -1.211 113.333 114.554 -0.015 0.000 2.907 244 T HA 0.784 5.134 4.350 0.001 0.000 0.292 244 T C -0.746 174.049 174.700 0.160 0.000 1.043 244 T CA -0.550 61.573 62.100 0.038 0.000 1.003 244 T CB 1.477 70.329 68.868 -0.028 0.000 1.084 244 T HN 1.413 nan 8.240 nan 0.000 0.483 245 W N 1.548 122.863 121.300 0.025 0.000 2.736 245 W HA 0.628 5.288 4.660 0.001 0.000 0.335 245 W C -0.837 175.703 176.519 0.035 0.000 1.059 245 W CA -1.307 56.058 57.345 0.033 0.000 1.226 245 W CB 1.202 30.682 29.460 0.033 0.000 1.416 245 W HN 0.871 nan 8.180 nan 0.000 0.505 246 R N 1.436 122.012 120.500 0.128 0.000 2.216 246 R HA 0.405 4.745 4.340 0.001 0.000 0.332 246 R C 0.887 177.236 176.300 0.081 0.000 1.056 246 R CA 0.389 56.479 56.100 -0.017 0.000 0.901 246 R CB 0.671 30.997 30.300 0.042 0.000 1.039 246 R HN 0.899 nan 8.270 nan 0.000 0.456 247 G N 2.977 111.682 108.800 -0.158 0.000 3.228 247 G HA2 -0.107 3.854 3.960 0.001 0.000 0.245 247 G HA3 -0.107 3.854 3.960 0.001 0.000 0.245 247 G C 0.591 175.501 174.900 0.016 0.000 1.051 247 G CA -0.107 45.025 45.100 0.054 0.000 0.809 247 G HN 0.816 nan 8.290 nan 0.000 0.531 248 D N 1.031 121.403 120.400 -0.047 0.000 2.348 248 D HA -0.110 4.531 4.640 0.001 0.000 0.216 248 D C 1.402 177.689 176.300 -0.020 0.000 0.970 248 D CA 1.407 55.380 54.000 -0.046 0.000 0.889 248 D CB -0.347 40.425 40.800 -0.047 0.000 0.912 248 D HN 0.325 nan 8.370 nan 0.000 0.524 249 T N -4.179 110.387 114.554 0.020 0.000 3.331 249 T HA 0.525 4.875 4.350 0.001 0.000 0.282 249 T C 1.290 176.017 174.700 0.046 0.000 1.010 249 T CA -0.067 62.050 62.100 0.028 0.000 0.928 249 T CB 0.372 69.264 68.868 0.041 0.000 1.154 249 T HN 0.255 nan 8.240 nan 0.000 0.516 250 G N 0.376 109.212 108.800 0.059 0.000 2.176 250 G HA2 -0.097 3.863 3.960 0.001 0.000 0.253 250 G HA3 -0.097 3.863 3.960 0.001 0.000 0.253 250 G C 0.548 175.513 174.900 0.107 0.000 0.979 250 G CA -0.296 44.846 45.100 0.070 0.000 0.641 250 G HN 1.080 nan 8.290 nan 0.000 0.530 251 G N -0.338 108.555 108.800 0.155 0.000 2.594 251 G HA2 0.522 4.482 3.960 0.001 0.000 0.243 251 G HA3 0.522 4.482 3.960 0.001 0.000 0.243 251 G C -0.038 175.030 174.900 0.280 0.000 1.229 251 G CA 0.269 45.491 45.100 0.203 0.000 0.843 251 G HN 0.499 nan 8.290 nan 0.000 0.578 252 K N 1.281 121.756 120.400 0.125 0.000 2.444 252 K HA 0.325 4.646 4.320 0.001 0.000 0.252 252 K C -1.823 174.549 176.600 -0.380 0.000 0.993 252 K CA -1.802 54.362 56.287 -0.204 0.000 0.847 252 K CB 2.854 35.248 32.500 -0.177 0.000 1.340 252 K HN 0.071 nan 8.250 nan 0.000 0.446 253 P HA -0.281 nan 4.420 nan 0.000 0.216 253 P C 0.968 178.130 177.300 -0.229 0.000 1.150 253 P CA 1.457 64.102 63.100 -0.757 0.000 0.843 253 P CB 0.149 31.331 31.700 -0.863 0.000 0.787 254 Q N -0.658 119.034 119.800 -0.180 0.000 2.234 254 Q HA -0.199 4.142 4.340 0.001 0.000 0.206 254 Q C 1.135 177.134 176.000 -0.001 0.000 0.980 254 Q CA 1.484 57.255 55.803 -0.054 0.000 0.869 254 Q CB -1.002 27.706 28.738 -0.051 0.000 0.912 254 Q HN 0.242 nan 8.270 nan 0.000 0.436 255 D N 1.168 121.567 120.400 -0.002 0.000 2.144 255 D HA -0.159 4.481 4.640 0.001 0.000 0.199 255 D C 1.688 178.026 176.300 0.063 0.000 0.984 255 D CA 1.402 55.427 54.000 0.041 0.000 0.834 255 D CB -0.031 40.807 40.800 0.065 0.000 0.955 255 D HN 0.345 nan 8.370 nan 0.000 0.465 256 E N 0.571 120.825 120.200 0.089 0.000 2.107 256 E HA -0.037 4.313 4.350 0.001 0.000 0.191 256 E C 2.243 178.881 176.600 0.063 0.000 0.982 256 E CA 0.372 56.833 56.400 0.102 0.000 0.809 256 E CB -0.238 29.572 29.700 0.183 0.000 0.756 256 E HN 0.235 nan 8.360 nan 0.000 0.459 257 L N -0.264 121.021 121.223 0.103 0.000 2.046 257 L HA -0.150 4.190 4.340 0.001 0.000 0.208 257 L C 2.471 179.404 176.870 0.104 0.000 1.077 257 L CA 1.134 56.064 54.840 0.150 0.000 0.747 257 L CB -0.648 41.534 42.059 0.206 0.000 0.896 257 L HN 0.183 nan 8.230 nan 0.000 0.432 258 A N -0.523 122.341 122.820 0.073 0.000 1.908 258 A HA -0.120 4.200 4.320 0.001 0.000 0.218 258 A C 1.575 179.171 177.584 0.021 0.000 1.181 258 A CA 1.638 53.709 52.037 0.057 0.000 0.627 258 A CB -0.843 18.183 19.000 0.044 0.000 0.818 258 A HN 0.391 nan 8.150 nan 0.000 0.445 262 K N 0.463 120.877 120.400 0.024 0.000 2.167 262 K HA 0.127 4.447 4.320 0.001 0.000 0.203 262 K C 0.783 177.384 176.600 0.001 0.000 1.052 262 K CA 0.867 57.165 56.287 0.017 0.000 0.956 262 K CB 0.332 32.836 32.500 0.007 0.000 0.735 262 K HN -0.061 nan 8.250 nan 0.000 0.451 266 G N 1.832 110.735 108.800 0.173 0.000 2.160 266 G HA2 -0.275 3.685 3.960 0.001 0.000 0.251 266 G HA3 -0.275 3.685 3.960 0.001 0.000 0.251 266 G C 1.012 175.955 174.900 0.072 0.000 1.008 266 G CA 0.599 45.718 45.100 0.032 0.000 0.724 266 G HN 0.796 nan 8.290 nan 0.000 0.514 267 W N -0.970 120.423 121.300 0.155 0.000 2.331 267 W HA -0.206 4.455 4.660 0.001 0.000 0.291 267 W C 2.164 178.763 176.519 0.134 0.000 1.214 267 W CA 1.059 58.541 57.345 0.228 0.000 1.228 267 W CB -1.633 27.868 29.460 0.069 0.000 1.135 267 W HN 0.622 nan 8.180 nan 0.000 0.537 268 C N 2.360 121.040 119.300 -1.034 0.000 2.413 268 C HA -0.225 4.236 4.460 0.001 0.000 0.277 268 C C 2.811 177.512 174.990 -0.480 0.000 1.265 268 C CA 1.817 60.194 59.018 -1.070 0.000 1.752 268 C CB -0.948 26.132 27.740 -1.099 0.000 1.998 268 C HN 0.374 nan 8.230 nan 0.000 0.489 269 Q N -0.456 119.094 119.800 -0.417 0.000 2.364 269 Q HA -0.014 4.327 4.340 0.001 0.000 0.207 269 Q C 1.585 177.329 176.000 -0.426 0.000 0.970 269 Q CA 1.185 56.729 55.803 -0.431 0.000 0.888 269 Q CB -0.487 27.939 28.738 -0.519 0.000 0.951 269 Q HN 0.808 nan 8.270 nan 0.000 0.469 270 F N -0.266 119.638 119.950 -0.077 0.000 2.789 270 F HA 0.143 4.671 4.527 0.001 0.000 0.300 270 F C 0.701 176.502 175.800 0.000 0.000 1.132 270 F CA 0.213 58.206 58.000 -0.012 0.000 1.404 270 F CB 0.398 39.422 39.000 0.040 0.000 1.114 270 F HN -0.116 nan 8.300 nan 0.000 0.584 271 L N 0.207 121.487 121.223 0.095 0.000 2.349 271 L HA 0.253 4.594 4.340 0.001 0.000 0.278 271 L C 1.449 178.301 176.870 -0.029 0.000 0.996 271 L CA -0.433 54.445 54.840 0.064 0.000 0.825 271 L CB 1.746 43.871 42.059 0.111 0.000 1.243 271 L HN 0.036 nan 8.230 nan 0.000 0.412 272 T N -0.952 113.588 114.554 -0.023 0.000 2.833 272 T HA -0.189 4.161 4.350 0.001 0.000 0.269 272 T C 1.753 176.400 174.700 -0.089 0.000 1.054 272 T CA 1.154 63.216 62.100 -0.063 0.000 1.135 272 T CB 0.002 68.840 68.868 -0.052 0.000 0.869 272 T HN 0.631 nan 8.240 nan 0.000 0.466 273 A N 0.799 123.578 122.820 -0.068 0.000 1.883 273 A HA -0.065 4.256 4.320 0.001 0.000 0.217 273 A C 2.813 180.353 177.584 -0.074 0.000 1.186 273 A CA 1.657 53.636 52.037 -0.097 0.000 0.624 273 A CB -1.473 17.505 19.000 -0.037 0.000 0.822 273 A HN 0.719 nan 8.150 nan 0.000 0.444 274 C N -1.268 117.994 119.300 -0.062 0.000 2.453 274 C HA -0.031 4.430 4.460 0.001 0.000 0.277 274 C C 2.813 177.684 174.990 -0.200 0.000 1.262 274 C CA 0.902 59.827 59.018 -0.154 0.000 1.718 274 C CB -1.292 26.212 27.740 -0.393 0.000 2.031 274 C HN 0.586 nan 8.230 nan 0.000 0.480 275 R N 1.398 121.777 120.500 -0.201 0.000 2.117 275 R HA -0.140 4.201 4.340 0.001 0.000 0.243 275 R C 2.059 178.273 176.300 -0.142 0.000 1.143 275 R CA 1.984 57.973 56.100 -0.185 0.000 0.968 275 R CB -0.431 29.769 30.300 -0.167 0.000 0.863 275 R HN 0.697 nan 8.270 nan 0.000 0.444 276 S N -1.316 114.306 115.700 -0.129 0.000 2.577 276 S HA 0.180 4.650 4.470 0.001 0.000 0.219 276 S C 0.994 175.529 174.600 -0.107 0.000 0.962 276 S CA 0.215 58.345 58.200 -0.116 0.000 0.921 276 S CB 1.044 64.167 63.200 -0.128 0.000 0.789 276 S HN 0.481 nan 8.310 nan 0.000 0.497 277 G N 1.866 110.611 108.800 -0.091 0.000 2.182 277 G HA2 -0.244 3.716 3.960 0.001 0.000 0.248 277 G HA3 -0.244 3.716 3.960 0.001 0.000 0.248 277 G C 0.309 175.181 174.900 -0.046 0.000 1.042 277 G CA 0.018 45.088 45.100 -0.050 0.000 0.775 277 G HN 0.557 nan 8.290 nan 0.000 0.501 278 R N -0.818 119.625 120.500 -0.095 0.000 2.700 278 R HA 0.259 4.599 4.340 0.001 0.000 0.377 278 R C -0.205 176.072 176.300 -0.038 0.000 1.130 278 R CA -0.484 55.517 56.100 -0.165 0.000 1.055 278 R CB 0.564 30.496 30.300 -0.613 0.000 1.387 278 R HN 0.413 nan 8.270 nan 0.000 0.580 279 Y N 0.740 120.987 120.300 -0.088 0.000 2.335 279 Y HA 0.335 4.885 4.550 0.000 0.000 0.339 279 Y C -0.711 175.161 175.900 -0.047 0.000 0.987 279 Y CA -0.827 57.246 58.100 -0.045 0.000 1.140 279 Y CB 1.015 39.508 38.460 0.053 0.000 1.173 279 Y HN -0.259 nan 8.280 nan 0.000 0.486 280 V N 8.220 127.775 119.914 -0.598 0.000 2.448 280 V HA 0.373 4.494 4.120 0.001 0.000 0.295 280 V C -0.474 175.380 176.094 -0.401 0.000 1.025 280 V CA -0.961 61.080 62.300 -0.432 0.000 0.859 280 V CB 1.572 33.090 31.823 -0.509 0.000 0.988 280 V HN 0.683 nan 8.190 nan 0.000 0.431 281 L N 5.852 126.975 121.223 -0.166 0.000 2.282 281 L HA 0.573 4.913 4.340 0.001 0.000 0.288 281 L C -0.678 176.352 176.870 0.266 0.000 1.033 281 L CA -0.322 54.544 54.840 0.044 0.000 0.807 281 L CB 1.393 43.513 42.059 0.102 0.000 1.209 281 L HN 0.411 nan 8.230 nan 0.000 0.423 282 I N 1.777 122.508 120.570 0.268 0.000 2.530 282 I HA 0.204 4.375 4.170 0.001 0.000 0.297 282 I C 0.468 176.552 176.117 -0.056 0.000 1.011 282 I CA -0.436 60.975 61.300 0.184 0.000 1.107 282 I CB 1.970 40.022 38.000 0.087 0.000 1.285 282 I HN 0.467 nan 8.210 nan 0.000 0.436 283 S N 4.919 120.475 115.700 -0.239 0.000 2.515 283 S HA 0.040 4.510 4.470 0.001 0.000 0.285 283 S C 1.370 175.679 174.600 -0.487 0.000 1.265 283 S CA 0.024 57.725 58.200 -0.832 0.000 1.079 283 S CB 0.154 63.007 63.200 -0.578 0.000 0.877 283 S HN 0.682 nan 8.310 nan 0.000 0.493 284 R N 3.436 123.622 120.500 -0.524 0.000 2.075 284 R HA -0.086 4.255 4.340 0.001 0.000 0.232 284 R C 2.138 178.336 176.300 -0.170 0.000 1.126 284 R CA 1.849 57.819 56.100 -0.216 0.000 0.963 284 R CB -0.307 29.909 30.300 -0.141 0.000 0.858 284 R HN 0.908 nan 8.270 nan 0.000 0.435 285 E N 0.357 120.423 120.200 -0.222 0.000 2.070 285 E HA -0.257 4.093 4.350 0.001 0.000 0.197 285 E C 1.487 178.014 176.600 -0.123 0.000 1.004 285 E CA 2.033 58.341 56.400 -0.153 0.000 0.805 285 E CB 0.099 29.711 29.700 -0.146 0.000 0.744 285 E HN 0.404 nan 8.360 nan 0.000 0.451 286 E N 0.139 120.264 120.200 -0.125 0.000 2.107 286 E HA -0.092 4.258 4.350 0.001 0.000 0.191 286 E C 1.845 178.410 176.600 -0.060 0.000 0.982 286 E CA 1.087 57.438 56.400 -0.082 0.000 0.809 286 E CB -0.185 29.473 29.700 -0.070 0.000 0.756 286 E HN 0.388 nan 8.360 nan 0.000 0.459 287 A N 1.250 124.042 122.820 -0.046 0.000 1.969 287 A HA -0.110 4.210 4.320 0.001 0.000 0.218 287 A C 2.162 179.775 177.584 0.048 0.000 1.169 287 A CA 1.288 53.349 52.037 0.041 0.000 0.635 287 A CB -0.769 18.296 19.000 0.109 0.000 0.810 287 A HN 0.434 nan 8.150 nan 0.000 0.445 288 I N -3.429 117.085 120.570 -0.095 0.000 3.883 288 I HA 0.218 4.388 4.170 0.001 0.000 0.326 288 I C 0.828 176.775 176.117 -0.282 0.000 1.283 288 I CA 0.012 61.090 61.300 -0.371 0.000 1.161 288 I CB -0.031 37.609 38.000 -0.599 0.000 1.012 288 I HN 0.121 nan 8.210 nan 0.000 0.421 289 S N 2.795 118.413 115.700 -0.136 0.000 2.576 289 S HA 0.077 4.547 4.470 0.001 0.000 0.276 289 S C 1.134 175.694 174.600 -0.067 0.000 1.339 289 S CA -0.047 58.099 58.200 -0.092 0.000 1.039 289 S CB 0.510 63.674 63.200 -0.059 0.000 0.902 289 S HN 0.676 nan 8.310 nan 0.000 0.516 290 N N 1.923 120.602 118.700 -0.035 0.000 2.461 290 N HA 0.005 4.745 4.740 0.001 0.000 0.188 290 N C 0.316 175.808 175.510 -0.030 0.000 1.134 290 N CA 0.233 53.279 53.050 -0.007 0.000 0.878 290 N CB -0.455 38.068 38.487 0.059 0.000 0.972 290 N HN 0.446 nan 8.380 nan 0.000 0.456 291 S N -0.970 114.710 115.700 -0.034 0.000 2.592 291 S HA 0.242 4.712 4.470 0.001 0.000 0.271 291 S C 0.686 175.142 174.600 -0.240 0.000 1.326 291 S CA -0.789 57.400 58.200 -0.017 0.000 1.024 291 S CB 0.247 63.487 63.200 0.066 0.000 0.921 291 S HN 0.058 nan 8.310 nan 0.000 0.527 292 F N 1.324 121.147 119.950 -0.212 0.000 2.234 292 F HA 0.035 4.562 4.527 0.001 0.000 0.299 292 F C 2.735 178.466 175.800 -0.115 0.000 1.087 292 F CA 1.347 59.205 58.000 -0.237 0.000 1.340 292 F CB -0.979 37.881 39.000 -0.234 0.000 1.031 292 F HN 0.803 nan 8.300 nan 0.000 0.500 293 A N -0.618 122.270 122.820 0.114 0.000 1.883 293 A HA -0.217 4.104 4.320 0.001 0.000 0.217 293 A C 2.427 180.027 177.584 0.026 0.000 1.186 293 A CA 2.280 54.358 52.037 0.068 0.000 0.624 293 A CB -1.180 17.854 19.000 0.057 0.000 0.822 293 A HN 0.306 nan 8.150 nan 0.000 0.444 294 S N -0.270 115.423 115.700 -0.012 0.000 2.382 294 S HA -0.081 4.390 4.470 0.001 0.000 0.228 294 S C 1.810 176.387 174.600 -0.039 0.000 1.027 294 S CA 1.366 59.546 58.200 -0.033 0.000 0.991 294 S CB -0.479 62.689 63.200 -0.054 0.000 0.823 294 S HN 0.502 nan 8.310 nan 0.000 0.469 295 L N 0.884 122.054 121.223 -0.089 0.000 2.042 295 L HA -0.122 4.218 4.340 0.001 0.000 0.210 295 L C 2.748 179.659 176.870 0.068 0.000 1.076 295 L CA 1.331 56.124 54.840 -0.078 0.000 0.749 295 L CB -1.113 40.746 42.059 -0.334 0.000 0.893 295 L HN 0.416 nan 8.230 nan 0.000 0.432 296 G N 0.076 108.927 108.800 0.085 0.000 2.418 296 G HA2 -0.082 3.879 3.960 0.001 0.000 0.217 296 G HA3 -0.082 3.879 3.960 0.001 0.000 0.217 296 G C 1.017 175.956 174.900 0.065 0.000 1.158 296 G CA 0.126 45.288 45.100 0.103 0.000 0.771 296 G HN 0.078 nan 8.290 nan 0.000 0.545 300 A N 0.255 123.101 122.820 0.043 0.000 1.902 300 A HA -0.140 4.180 4.320 0.001 0.000 0.217 300 A C 1.983 179.589 177.584 0.037 0.000 1.181 300 A CA 2.044 54.105 52.037 0.039 0.000 0.623 300 A CB -0.627 18.397 19.000 0.039 0.000 0.818 300 A HN 0.620 nan 8.150 nan 0.000 0.443 301 Q N -0.706 119.116 119.800 0.037 0.000 2.079 301 Q HA -0.063 4.277 4.340 0.001 0.000 0.200 301 Q C 2.057 178.090 176.000 0.056 0.000 0.974 301 Q CA 1.367 57.201 55.803 0.052 0.000 0.840 301 Q CB -0.283 28.493 28.738 0.062 0.000 0.898 301 Q HN 0.738 nan 8.270 nan 0.000 0.430 302 I N 0.744 121.324 120.570 0.015 0.000 2.163 302 I HA -0.354 3.817 4.170 0.001 0.000 0.243 302 I C 2.703 178.819 176.117 -0.003 0.000 1.085 302 I CA 1.370 62.659 61.300 -0.018 0.000 1.347 302 I CB -0.336 37.582 38.000 -0.136 0.000 1.044 302 I HN 0.315 nan 8.210 nan 0.000 0.408 303 Q N 0.799 120.613 119.800 0.024 0.000 2.014 303 Q HA -0.274 4.066 4.340 0.001 0.000 0.207 303 Q C 2.347 178.355 176.000 0.012 0.000 0.993 303 Q CA 2.970 58.792 55.803 0.032 0.000 0.850 303 Q CB -0.084 28.676 28.738 0.037 0.000 0.916 303 Q HN 0.606 nan 8.270 nan 0.000 0.417 304 S N -0.554 115.157 115.700 0.018 0.000 2.436 304 S HA -0.086 4.385 4.470 0.001 0.000 0.228 304 S C 1.846 176.452 174.600 0.009 0.000 1.014 304 S CA 0.532 58.742 58.200 0.018 0.000 0.950 304 S CB -0.097 63.120 63.200 0.028 0.000 0.784 304 S HN 0.337 nan 8.310 nan 0.000 0.504 305 Q N 1.051 120.851 119.800 0.001 0.000 2.079 305 Q HA 0.122 4.463 4.340 0.001 0.000 0.200 305 Q C 2.267 178.193 176.000 -0.124 0.000 0.974 305 Q CA 1.272 57.062 55.803 -0.020 0.000 0.840 305 Q CB -0.335 28.410 28.738 0.011 0.000 0.898 305 Q HN 0.638 nan 8.270 nan 0.000 0.430 306 I N -0.525 119.881 120.570 -0.272 0.000 2.494 306 I HA -0.083 4.087 4.170 0.001 0.000 0.250 306 I C 1.891 177.922 176.117 -0.144 0.000 1.112 306 I CA 0.914 61.864 61.300 -0.584 0.000 1.438 306 I CB -0.062 37.521 38.000 -0.695 0.000 1.111 306 I HN -0.010 nan 8.210 nan 0.000 0.431 307 A N -0.067 122.726 122.820 -0.045 0.000 2.288 307 A HA 0.361 4.681 4.320 0.001 0.000 0.216 307 A C 1.665 179.270 177.584 0.035 0.000 1.199 307 A CA 0.665 52.716 52.037 0.023 0.000 0.891 307 A CB -0.081 18.936 19.000 0.028 0.000 0.923 307 A HN 0.385 nan 8.150 nan 0.000 0.500 308 G N -0.822 107.996 108.800 0.029 0.000 3.993 308 G HA2 0.417 4.377 3.960 0.001 0.000 0.294 308 G HA3 0.417 4.377 3.960 0.001 0.000 0.294 308 G C 0.032 174.956 174.900 0.039 0.000 1.043 308 G CA -0.294 44.826 45.100 0.033 0.000 0.839 308 G HN 0.150 nan 8.290 nan 0.000 0.516 309 R N 1.704 122.238 120.500 0.056 0.000 2.639 309 R HA 0.365 4.706 4.340 0.001 0.000 0.273 309 R C -2.591 173.751 176.300 0.069 0.000 1.732 309 R CA -1.589 54.547 56.100 0.060 0.000 1.586 309 R CB 0.683 31.024 30.300 0.068 0.000 1.263 309 R HN 0.052 nan 8.270 nan 0.000 0.615 310 P HA 0.166 nan 4.420 nan 0.000 0.276 310 P C -0.729 176.590 177.300 0.032 0.000 1.235 310 P CA -0.076 63.051 63.100 0.045 0.000 0.772 310 P CB 1.099 32.819 31.700 0.034 0.000 0.871 311 L N 4.571 125.810 121.223 0.026 0.000 2.334 311 L HA 0.477 4.818 4.340 0.001 0.000 0.276 311 L C -0.911 175.960 176.870 0.001 0.000 1.014 311 L CA -1.875 52.971 54.840 0.010 0.000 0.815 311 L CB 0.835 42.894 42.059 0.000 0.000 1.268 311 L HN 0.417 nan 8.230 nan 0.000 0.428 312 P HA 0.000 nan 4.420 nan 0.000 0.216 312 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 312 P CB 0.000 31.694 31.700 -0.010 0.000 0.726