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 3d5x_1_A DATA FIRST_RESID 24 DATA SEQUENCE KEIPDVLVDP RTMKRYMRGR FLGKGGFAKC YEITDMDTKE VFAGKVVPKS DATA SEQUENCE MLLKPHQKEK MSTEIAIHKS LDNPHVVGFH GFFEDDDFVY VVLEICRRRS DATA SEQUENCE LLELHKRRKA VTEPEARYFM RQTIQGVQYL HNNRVIHRDL KLGNLFLNDD DATA SEQUENCE MDVKIGDFGL ATKIEFDGER KKDXXXXXXX IAPEVLCKKG HSFEVDIWSL DATA SEQUENCE GCILYTLLVG KPPFETSCLK ETYIRIKKNE YSVPRHINPV ASALIRRMLH DATA SEQUENCE ADPTLRPSVA ELLTDEFFTS GYAPMRLPTS CLTVPP 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 24 K HA 0.000 nan 4.320 nan 0.000 0.191 24 K C 0.000 176.773 176.600 0.288 0.000 0.988 24 K CA 0.000 56.373 56.287 0.143 0.000 0.838 24 K CB 0.000 32.508 32.500 0.013 0.000 1.064 25 E N 2.990 123.323 120.200 0.222 0.000 2.289 25 E HA 0.242 4.593 4.350 0.001 0.000 0.278 25 E C -0.632 176.095 176.600 0.213 0.000 1.032 25 E CA -0.358 56.146 56.400 0.172 0.000 0.854 25 E CB 0.623 30.380 29.700 0.096 0.000 1.046 25 E HN 0.352 nan 8.360 nan 0.000 0.409 26 I N 7.136 127.715 120.570 0.015 0.000 2.533 26 I HA 0.143 4.314 4.170 0.001 0.000 0.284 26 I C -1.774 174.295 176.117 -0.081 0.000 1.109 26 I CA -1.823 59.351 61.300 -0.210 0.000 1.412 26 I CB 0.562 38.284 38.000 -0.464 0.000 1.396 26 I HN 0.486 nan 8.210 nan 0.000 0.543 27 P HA 0.008 nan 4.420 nan 0.000 0.267 27 P C -0.211 177.055 177.300 -0.056 0.000 1.200 27 P CA 0.001 63.109 63.100 0.012 0.000 0.772 27 P CB 0.636 32.371 31.700 0.060 0.000 0.855 28 D N 0.069 120.444 120.400 -0.041 0.000 2.149 28 D HA -0.034 4.607 4.640 0.001 0.000 0.201 28 D C 0.183 176.458 176.300 -0.042 0.000 0.972 28 D CA 1.232 55.202 54.000 -0.051 0.000 0.835 28 D CB 0.054 40.836 40.800 -0.030 0.000 0.966 28 D HN 0.053 nan 8.370 nan 0.000 0.476 29 V N 1.728 121.621 119.914 -0.034 0.000 2.409 29 V HA 0.299 4.419 4.120 0.001 0.000 0.291 29 V C -0.300 175.763 176.094 -0.052 0.000 1.020 29 V CA -0.708 61.571 62.300 -0.035 0.000 0.848 29 V CB 1.743 33.543 31.823 -0.039 0.000 0.990 29 V HN -0.016 nan 8.190 nan 0.000 0.430 30 L N 6.475 127.670 121.223 -0.047 0.000 2.257 30 L HA 0.689 5.029 4.340 0.001 0.000 0.290 30 L C -0.147 176.686 176.870 -0.062 0.000 1.044 30 L CA -0.640 54.139 54.840 -0.101 0.000 0.810 30 L CB 1.264 43.226 42.059 -0.161 0.000 1.193 30 L HN 0.563 nan 8.230 nan 0.000 0.425 31 V N -0.476 119.352 119.914 -0.143 0.000 2.815 31 V HA 0.735 4.855 4.120 0.001 0.000 0.314 31 V C -0.865 174.936 176.094 -0.488 0.000 1.064 31 V CA -0.674 61.456 62.300 -0.283 0.000 0.952 31 V CB 2.166 33.881 31.823 -0.180 0.000 1.020 31 V HN 0.766 nan 8.190 nan 0.000 0.439 32 D N 1.719 121.727 120.400 -0.653 0.000 2.738 32 D HA 0.514 5.155 4.640 0.001 0.000 0.237 32 D C -2.591 173.522 176.300 -0.311 0.000 1.123 32 D CA -1.986 51.618 54.000 -0.660 0.000 0.856 32 D CB 2.349 42.428 40.800 -1.201 0.000 1.552 32 D HN 0.270 nan 8.370 nan 0.000 0.480 33 P HA -0.064 nan 4.420 nan 0.000 0.219 33 P C 1.498 178.734 177.300 -0.107 0.000 1.150 33 P CA 2.150 65.186 63.100 -0.107 0.000 0.814 33 P CB 0.183 31.851 31.700 -0.053 0.000 0.787 34 R N 0.234 120.663 120.500 -0.117 0.000 2.089 34 R HA -0.094 4.247 4.340 0.001 0.000 0.222 34 R C 2.420 178.664 176.300 -0.093 0.000 1.151 34 R CA 2.559 58.607 56.100 -0.087 0.000 0.908 34 R CB -2.645 27.611 30.300 -0.074 0.000 0.813 34 R HN 0.402 nan 8.270 nan 0.000 0.440 35 T N -2.661 111.824 114.554 -0.116 0.000 2.951 35 T HA 0.007 4.357 4.350 0.001 0.000 0.268 35 T C 1.179 175.794 174.700 -0.142 0.000 1.073 35 T CA 1.234 63.271 62.100 -0.106 0.000 1.134 35 T CB -0.177 68.635 68.868 -0.093 0.000 0.884 35 T HN 0.509 nan 8.240 nan 0.000 0.479 36 M N 0.566 120.054 119.600 -0.188 0.000 2.461 36 M HA -0.144 4.337 4.480 0.001 0.000 0.203 36 M C -0.531 175.628 176.300 -0.235 0.000 0.428 36 M CA 0.779 55.961 55.300 -0.197 0.000 0.509 36 M CB -1.690 30.829 32.600 -0.135 0.000 1.851 36 M HN 0.524 nan 8.290 nan 0.000 0.834 37 K N 0.420 120.624 120.400 -0.327 0.000 2.098 37 K HA 0.554 4.875 4.320 0.001 0.000 0.258 37 K C 0.293 176.542 176.600 -0.585 0.000 0.973 37 K CA -0.643 55.372 56.287 -0.453 0.000 0.898 37 K CB 1.359 33.520 32.500 -0.565 0.000 1.057 37 K HN 0.268 nan 8.250 nan 0.000 0.447 38 R N 2.402 122.581 120.500 -0.535 0.000 2.295 38 R HA 0.247 4.587 4.340 0.001 0.000 0.324 38 R C -1.014 175.005 176.300 -0.468 0.000 0.968 38 R CA -0.563 55.293 56.100 -0.407 0.000 0.837 38 R CB 0.677 30.842 30.300 -0.224 0.000 1.133 38 R HN 0.524 nan 8.270 nan 0.000 0.450 39 Y N 2.444 122.693 120.300 -0.086 0.000 2.342 39 Y HA 0.273 4.824 4.550 0.001 0.000 0.338 39 Y C 0.576 176.457 175.900 -0.032 0.000 0.965 39 Y CA -0.719 57.362 58.100 -0.032 0.000 1.159 39 Y CB 1.625 40.086 38.460 0.001 0.000 1.157 39 Y HN 0.340 nan 8.280 nan 0.000 0.486 40 M N 5.227 124.902 119.600 0.126 0.000 2.143 40 M HA 0.222 4.702 4.480 0.001 0.000 0.348 40 M C -0.049 176.292 176.300 0.068 0.000 1.375 40 M CA -0.316 55.021 55.300 0.062 0.000 1.124 40 M CB 0.268 32.893 32.600 0.041 0.000 1.669 40 M HN 0.603 nan 8.290 nan 0.000 0.469 41 R N 3.658 124.168 120.500 0.016 0.000 2.370 41 R HA 0.304 4.645 4.340 0.001 0.000 0.309 41 R C -0.133 176.168 176.300 0.003 0.000 1.059 41 R CA 0.468 56.555 56.100 -0.023 0.000 0.981 41 R CB 0.449 30.657 30.300 -0.154 0.000 0.972 41 R HN 0.991 nan 8.270 nan 0.000 0.437 42 G N 3.221 112.068 108.800 0.078 0.000 3.356 42 G HA2 0.174 4.135 3.960 0.001 0.000 0.178 42 G HA3 0.174 4.135 3.960 0.001 0.000 0.178 42 G C -0.761 174.262 174.900 0.206 0.000 1.130 42 G CA -0.634 44.532 45.100 0.109 0.000 0.800 42 G HN 0.584 nan 8.290 nan 0.000 0.669 43 R N -0.052 120.552 120.500 0.174 0.000 2.502 43 R HA 0.086 4.427 4.340 0.001 0.000 0.292 43 R C -0.577 175.879 176.300 0.260 0.000 0.998 43 R CA -0.358 55.857 56.100 0.193 0.000 1.056 43 R CB -0.147 30.217 30.300 0.106 0.000 0.939 43 R HN 0.281 nan 8.270 nan 0.000 0.411 44 F N 5.935 125.966 119.950 0.136 0.000 2.543 44 F HA 0.042 4.570 4.527 0.001 0.000 0.375 44 F C 0.359 176.095 175.800 -0.107 0.000 1.075 44 F CA 0.044 58.011 58.000 -0.055 0.000 1.225 44 F CB 0.585 39.562 39.000 -0.039 0.000 1.099 44 F HN 0.550 nan 8.300 nan 0.000 0.561 45 L N 5.270 125.994 121.223 -0.833 0.000 2.470 45 L HA 0.453 4.793 4.340 0.001 0.000 0.219 45 L C 1.015 177.409 176.870 -0.792 0.000 1.071 45 L CA 0.417 54.896 54.840 -0.601 0.000 0.850 45 L CB -0.351 41.485 42.059 -0.372 0.000 1.040 45 L HN 0.903 nan 8.230 nan 0.000 0.475 46 G N 0.672 108.595 108.800 -1.461 0.000 2.369 46 G HA2 0.106 4.066 3.960 0.001 0.000 0.307 46 G HA3 0.106 4.066 3.960 0.001 0.000 0.307 46 G C -1.742 172.809 174.900 -0.581 0.000 1.327 46 G CA -0.647 43.901 45.100 -0.920 0.000 0.963 46 G HN 0.080 nan 8.290 nan 0.000 0.590 47 K N -1.374 118.938 120.400 -0.148 0.000 2.439 47 K HA 0.902 5.223 4.320 0.001 0.000 0.260 47 K C -0.276 176.334 176.600 0.017 0.000 1.032 47 K CA -0.768 55.513 56.287 -0.010 0.000 0.882 47 K CB 2.517 35.102 32.500 0.141 0.000 1.420 47 K HN 2.032 nan 8.250 nan 0.000 0.455 48 G N -0.583 108.239 108.800 0.036 0.000 2.269 48 G HA2 0.450 4.411 3.960 0.001 0.000 0.297 48 G HA3 0.450 4.411 3.960 0.001 0.000 0.297 48 G C 0.146 175.077 174.900 0.051 0.000 1.340 48 G CA -0.083 45.045 45.100 0.048 0.000 1.240 48 G HN 1.215 nan 8.290 nan 0.000 0.596 49 G N 0.211 109.042 108.800 0.052 0.000 2.272 49 G HA2 0.312 4.272 3.960 0.001 0.000 0.280 49 G HA3 0.312 4.272 3.960 0.001 0.000 0.280 49 G C 1.195 176.126 174.900 0.052 0.000 1.067 49 G CA 1.562 46.691 45.100 0.049 0.000 0.902 49 G HN 2.716 nan 8.290 nan 0.000 0.500 50 F N -3.135 116.850 119.950 0.059 0.000 2.935 50 F HA 0.032 4.560 4.527 0.001 0.000 0.317 50 F C 1.690 177.537 175.800 0.079 0.000 0.699 50 F CA 1.518 59.559 58.000 0.069 0.000 1.127 50 F CB -1.480 37.558 39.000 0.062 0.000 1.491 50 F HN 2.440 nan 8.300 nan 0.000 0.337 51 A N 1.222 124.082 122.820 0.066 0.000 2.260 51 A HA 0.597 4.917 4.320 0.001 0.000 0.312 51 A C 0.208 177.823 177.584 0.052 0.000 1.321 51 A CA 0.218 52.292 52.037 0.061 0.000 0.928 51 A CB 0.351 19.376 19.000 0.042 0.000 1.158 51 A HN 1.220 nan 8.150 nan 0.000 0.542 52 K N 0.685 121.134 120.400 0.081 0.000 2.144 52 K HA 0.467 4.788 4.320 0.001 0.000 0.270 52 K C -0.371 176.194 176.600 -0.057 0.000 1.005 52 K CA -0.480 55.842 56.287 0.059 0.000 0.932 52 K CB 1.466 34.094 32.500 0.213 0.000 1.021 52 K HN 0.862 nan 8.250 nan 0.000 0.462 53 C N 2.710 121.814 119.300 -0.327 0.000 2.498 53 C HA 0.788 5.248 4.460 0.001 0.000 0.316 53 C C -1.511 173.137 174.990 -0.571 0.000 1.209 53 C CA -0.704 58.128 59.018 -0.311 0.000 1.518 53 C CB -0.333 27.245 27.740 -0.270 0.000 2.147 53 C HN 0.878 nan 8.230 nan 0.000 0.483 54 Y N 1.880 122.144 120.300 -0.061 0.000 2.512 54 Y HA 0.422 4.972 4.550 0.001 0.000 0.348 54 Y C 0.044 175.929 175.900 -0.026 0.000 0.990 54 Y CA -0.644 57.444 58.100 -0.020 0.000 1.033 54 Y CB 1.114 39.605 38.460 0.051 0.000 1.259 54 Y HN 0.661 nan 8.280 nan 0.000 0.461 55 E N 4.304 124.589 120.200 0.141 0.000 2.159 55 E HA 0.255 4.606 4.350 0.001 0.000 0.272 55 E C -0.990 175.682 176.600 0.120 0.000 1.138 55 E CA -0.186 56.267 56.400 0.087 0.000 0.915 55 E CB 0.126 29.859 29.700 0.055 0.000 1.028 55 E HN 0.574 nan 8.360 nan 0.000 0.423 56 I N 1.455 122.097 120.570 0.120 0.000 2.460 56 I HA 0.477 4.648 4.170 0.001 0.000 0.298 56 I C -0.565 175.675 176.117 0.203 0.000 0.989 56 I CA -0.738 60.651 61.300 0.148 0.000 1.173 56 I CB 2.168 40.239 38.000 0.119 0.000 1.338 56 I HN 0.100 nan 8.210 nan 0.000 0.456 57 T N 3.654 118.332 114.554 0.207 0.000 2.792 57 T HA 0.184 4.534 4.350 0.001 0.000 0.280 57 T C -0.503 174.347 174.700 0.250 0.000 0.990 57 T CA -0.315 61.908 62.100 0.204 0.000 0.960 57 T CB 1.119 70.048 68.868 0.101 0.000 0.939 57 T HN 0.655 nan 8.240 nan 0.000 0.439 58 D N 3.305 123.886 120.400 0.301 0.000 2.389 58 D HA 0.031 4.671 4.640 0.001 0.000 0.263 58 D C 0.997 177.297 176.300 0.001 0.000 1.255 58 D CA 0.050 54.112 54.000 0.104 0.000 0.914 58 D CB 0.679 41.572 40.800 0.154 0.000 1.116 58 D HN 0.523 nan 8.370 nan 0.000 0.502 59 M N 2.455 122.010 119.600 -0.075 0.000 2.632 59 M HA -0.107 4.374 4.480 0.001 0.000 0.256 59 M C 0.673 176.938 176.300 -0.058 0.000 1.080 59 M CA 0.811 56.078 55.300 -0.056 0.000 1.084 59 M CB 0.221 32.777 32.600 -0.073 0.000 1.439 59 M HN 0.312 nan 8.290 nan 0.000 0.509 60 D N -1.111 119.247 120.400 -0.071 0.000 2.840 60 D HA -0.001 4.639 4.640 0.001 0.000 0.277 60 D C 2.053 178.337 176.300 -0.027 0.000 1.066 60 D CA 1.727 55.693 54.000 -0.057 0.000 0.979 60 D CB -0.340 40.411 40.800 -0.082 0.000 1.157 60 D HN 0.315 nan 8.370 nan 0.000 0.466 61 T N -1.086 113.461 114.554 -0.011 0.000 3.067 61 T HA 0.026 4.376 4.350 0.001 0.000 0.257 61 T C 0.833 175.547 174.700 0.022 0.000 1.105 61 T CA 0.227 62.335 62.100 0.015 0.000 1.104 61 T CB 0.237 69.131 68.868 0.043 0.000 0.925 61 T HN -0.131 nan 8.240 nan 0.000 0.498 62 K N 0.147 120.564 120.400 0.029 0.000 3.291 62 K HA -0.120 4.200 4.320 0.001 0.000 0.290 62 K C -0.369 176.244 176.600 0.022 0.000 1.235 62 K CA 0.766 57.068 56.287 0.026 0.000 0.848 62 K CB -1.823 30.681 32.500 0.007 0.000 1.295 62 K HN 0.603 nan 8.250 nan 0.000 0.497 63 E N 0.500 120.732 120.200 0.054 0.000 2.191 63 E HA 0.426 4.776 4.350 0.001 0.000 0.278 63 E C -0.578 175.978 176.600 -0.073 0.000 0.972 63 E CA -0.787 55.586 56.400 -0.045 0.000 0.804 63 E CB 1.342 30.982 29.700 -0.099 0.000 1.110 63 E HN 0.058 nan 8.360 nan 0.000 0.394 64 V N 5.096 124.855 119.914 -0.259 0.000 2.546 64 V HA 0.429 4.549 4.120 0.001 0.000 0.284 64 V C -0.268 175.520 176.094 -0.509 0.000 1.050 64 V CA -0.132 62.048 62.300 -0.200 0.000 0.981 64 V CB 0.077 31.818 31.823 -0.136 0.000 0.990 64 V HN 0.545 nan 8.190 nan 0.000 0.474 65 F N 1.251 121.168 119.950 -0.055 0.000 2.650 65 F HA 0.748 5.276 4.527 0.001 0.000 0.320 65 F C 0.292 176.036 175.800 -0.093 0.000 1.091 65 F CA -0.946 56.989 58.000 -0.109 0.000 0.962 65 F CB 1.777 40.670 39.000 -0.178 0.000 1.363 65 F HN 0.472 nan 8.300 nan 0.000 0.482 66 A N 0.926 123.807 122.820 0.102 0.000 2.294 66 A HA 0.588 4.909 4.320 0.001 0.000 0.316 66 A C 0.113 177.688 177.584 -0.015 0.000 1.359 66 A CA -0.292 51.748 52.037 0.005 0.000 0.956 66 A CB -0.571 18.392 19.000 -0.061 0.000 1.155 66 A HN 0.894 nan 8.150 nan 0.000 0.544 67 G N 2.061 110.865 108.800 0.008 0.000 2.391 67 G HA2 0.405 4.365 3.960 0.001 0.000 0.305 67 G HA3 0.405 4.365 3.960 0.001 0.000 0.305 67 G C 0.012 174.931 174.900 0.032 0.000 1.072 67 G CA -0.449 44.650 45.100 -0.002 0.000 1.016 67 G HN 0.761 nan 8.290 nan 0.000 0.418 68 K N 2.756 123.140 120.400 -0.027 0.000 2.285 68 K HA 0.383 4.703 4.320 0.001 0.000 0.286 68 K C -0.524 176.073 176.600 -0.006 0.000 1.072 68 K CA -0.428 55.847 56.287 -0.019 0.000 0.913 68 K CB 0.796 33.270 32.500 -0.044 0.000 1.067 68 K HN 0.194 nan 8.250 nan 0.000 0.479 69 V N 5.570 125.501 119.914 0.029 0.000 2.357 69 V HA 0.296 4.416 4.120 0.001 0.000 0.284 69 V C -0.735 175.344 176.094 -0.026 0.000 1.018 69 V CA -0.881 61.381 62.300 -0.064 0.000 0.841 69 V CB 1.342 33.137 31.823 -0.045 0.000 0.991 69 V HN 0.559 nan 8.190 nan 0.000 0.437 70 V N 8.366 128.256 119.914 -0.040 0.000 2.444 70 V HA 0.630 4.750 4.120 0.001 0.000 0.294 70 V C -2.478 173.702 176.094 0.143 0.000 1.022 70 V CA -2.324 60.010 62.300 0.057 0.000 0.850 70 V CB 2.758 34.592 31.823 0.018 0.000 0.992 70 V HN 0.754 nan 8.190 nan 0.000 0.426 71 P HA 0.300 nan 4.420 nan 0.000 0.275 71 P C 0.160 177.425 177.300 -0.058 0.000 1.227 71 P CA -0.177 62.981 63.100 0.096 0.000 0.781 71 P CB 0.613 32.382 31.700 0.116 0.000 0.906 72 K N 0.954 121.245 120.400 -0.182 0.000 2.362 72 K HA -0.081 4.240 4.320 0.001 0.000 0.200 72 K C 1.738 178.287 176.600 -0.085 0.000 1.046 72 K CA 1.450 57.666 56.287 -0.119 0.000 0.952 72 K CB -0.228 32.188 32.500 -0.140 0.000 0.753 72 K HN 0.534 nan 8.250 nan 0.000 0.466 73 S N -0.019 115.623 115.700 -0.097 0.000 2.474 73 S HA -0.146 4.324 4.470 0.001 0.000 0.235 73 S C 2.300 176.888 174.600 -0.019 0.000 0.997 73 S CA 1.133 59.301 58.200 -0.053 0.000 0.949 73 S CB -0.338 62.831 63.200 -0.052 0.000 0.766 73 S HN 0.275 nan 8.310 nan 0.000 0.517 74 M N 0.518 120.111 119.600 -0.011 0.000 2.435 74 M HA 0.513 4.993 4.480 0.001 0.000 0.265 74 M C 1.032 177.332 176.300 -0.001 0.000 1.104 74 M CA 0.937 56.240 55.300 0.006 0.000 1.140 74 M CB -0.955 31.657 32.600 0.021 0.000 1.372 74 M HN 0.330 nan 8.290 nan 0.000 0.456 75 L N 1.546 122.762 121.223 -0.013 0.000 2.956 75 L HA 0.396 4.736 4.340 0.001 0.000 0.232 75 L C 1.125 177.989 176.870 -0.011 0.000 1.291 75 L CA -0.102 54.729 54.840 -0.016 0.000 1.122 75 L CB -0.978 41.069 42.059 -0.019 0.000 1.461 75 L HN 0.455 nan 8.230 nan 0.000 0.470 76 L N -0.543 120.679 121.223 -0.002 0.000 2.102 76 L HA -0.015 4.325 4.340 0.001 0.000 0.202 76 L C 1.396 178.275 176.870 0.015 0.000 1.076 76 L CA 0.625 55.466 54.840 0.003 0.000 0.761 76 L CB -0.150 41.911 42.059 0.004 0.000 0.921 76 L HN 0.237 nan 8.230 nan 0.000 0.444 77 K N 0.345 120.763 120.400 0.031 0.000 2.322 77 K HA 0.105 4.426 4.320 0.001 0.000 0.283 77 K C -1.807 174.821 176.600 0.047 0.000 1.042 77 K CA -1.192 55.128 56.287 0.055 0.000 0.958 77 K CB 1.133 33.697 32.500 0.106 0.000 0.984 77 K HN -0.100 nan 8.250 nan 0.000 0.473 78 P HA -0.131 nan 4.420 nan 0.000 0.221 78 P C 0.979 178.313 177.300 0.055 0.000 1.145 78 P CA 1.264 64.390 63.100 0.042 0.000 0.795 78 P CB -0.053 31.673 31.700 0.044 0.000 0.775 79 H N 0.124 119.196 119.070 0.004 0.000 2.357 79 H HA -0.069 4.487 4.556 0.001 0.000 0.301 79 H C 1.789 177.119 175.328 0.004 0.000 1.082 79 H CA 1.741 57.791 56.048 0.003 0.000 1.342 79 H CB -0.578 29.185 29.762 0.002 0.000 1.389 79 H HN 0.100 nan 8.280 nan 0.000 0.511 80 Q N 0.065 119.657 119.800 -0.346 0.000 2.245 80 Q HA -0.030 4.310 4.340 0.001 0.000 0.201 80 Q C 2.052 177.948 176.000 -0.173 0.000 0.955 80 Q CA 0.963 56.560 55.803 -0.343 0.000 0.870 80 Q CB 0.210 28.859 28.738 -0.147 0.000 0.945 80 Q HN 0.500 nan 8.270 nan 0.000 0.461 81 K N 0.800 121.143 120.400 -0.096 0.000 2.148 81 K HA -0.067 4.253 4.320 0.001 0.000 0.204 81 K C 1.045 177.614 176.600 -0.052 0.000 1.050 81 K CA 0.416 56.674 56.287 -0.048 0.000 0.942 81 K CB 0.086 32.579 32.500 -0.013 0.000 0.724 81 K HN 0.221 nan 8.250 nan 0.000 0.446 82 E N 0.623 120.785 120.200 -0.064 0.000 0.000 82 E HA 0.109 4.459 4.350 0.001 0.000 0.000 82 E C -0.274 176.288 176.600 -0.064 0.000 0.000 82 E CA 0.451 56.823 56.400 -0.048 0.000 0.000 82 E CB 0.494 30.177 29.700 -0.028 0.000 0.000 82 E HN 0.106 nan 8.360 nan 0.000 0.000 83 K N 0.224 nan 120.400 nan 0.000 0.000 83 K HA 0.119 4.439 4.320 0.001 0.000 0.000 83 K C 0.073 176.632 176.600 -0.068 0.000 0.000 83 K CA 0.204 56.429 56.287 -0.104 0.000 0.000 83 K CB -0.329 32.086 32.500 -0.141 0.000 0.000 83 K HN 0.632 nan 8.250 nan 0.000 0.000 84 M N 0.725 120.281 119.600 -0.073 0.000 2.287 84 M HA -0.012 4.469 4.480 0.001 0.000 0.266 84 M C 1.803 178.051 176.300 -0.087 0.000 1.079 84 M CA 2.299 57.564 55.300 -0.058 0.000 1.146 84 M CB 0.176 32.748 32.600 -0.047 0.000 1.374 84 M HN 0.768 nan 8.290 nan 0.000 0.435 85 S N 0.120 115.768 115.700 -0.086 0.000 2.383 85 S HA -0.115 4.356 4.470 0.001 0.000 0.227 85 S C 1.672 176.203 174.600 -0.115 0.000 1.026 85 S CA 1.862 59.998 58.200 -0.108 0.000 0.981 85 S CB -0.379 62.787 63.200 -0.056 0.000 0.818 85 S HN 0.564 nan 8.310 nan 0.000 0.472 86 T N 1.564 116.069 114.554 -0.083 0.000 2.812 86 T HA -0.056 4.295 4.350 0.001 0.000 0.264 86 T C 1.775 176.424 174.700 -0.086 0.000 1.042 86 T CA 1.054 63.108 62.100 -0.077 0.000 1.140 86 T CB -0.237 68.600 68.868 -0.051 0.000 0.870 86 T HN 0.511 nan 8.240 nan 0.000 0.445 87 E N 0.862 121.027 120.200 -0.059 0.000 2.058 87 E HA -0.139 4.211 4.350 0.001 0.000 0.194 87 E C 2.116 178.683 176.600 -0.055 0.000 0.997 87 E CA 1.125 57.519 56.400 -0.011 0.000 0.801 87 E CB -0.236 29.489 29.700 0.041 0.000 0.746 87 E HN 0.485 nan 8.360 nan 0.000 0.450 88 I N 0.867 121.351 120.570 -0.143 0.000 2.252 88 I HA -0.232 3.939 4.170 0.001 0.000 0.245 88 I C 2.597 178.451 176.117 -0.439 0.000 1.102 88 I CA 0.953 62.074 61.300 -0.299 0.000 1.385 88 I CB -0.289 37.402 38.000 -0.516 0.000 1.064 88 I HN 0.176 nan 8.210 nan 0.000 0.414 89 A N 1.019 123.658 122.820 -0.303 0.000 1.877 89 A HA -0.175 4.145 4.320 0.001 0.000 0.216 89 A C 2.293 179.722 177.584 -0.258 0.000 1.186 89 A CA 1.557 53.444 52.037 -0.250 0.000 0.620 89 A CB -0.811 18.097 19.000 -0.153 0.000 0.822 89 A HN 0.367 nan 8.150 nan 0.000 0.443 90 I N -1.693 118.736 120.570 -0.234 0.000 2.202 90 I HA -0.262 3.909 4.170 0.001 0.000 0.242 90 I C 2.483 178.370 176.117 -0.382 0.000 1.091 90 I CA 1.794 62.938 61.300 -0.261 0.000 1.368 90 I CB -0.466 37.400 38.000 -0.222 0.000 1.058 90 I HN 0.526 nan 8.210 nan 0.000 0.410 91 H N 0.234 118.973 119.070 -0.551 0.000 2.423 91 H HA -0.174 4.382 4.556 0.001 0.000 0.297 91 H C 2.481 177.397 175.328 -0.685 0.000 1.075 91 H CA 1.222 56.899 56.048 -0.618 0.000 1.342 91 H CB 0.298 29.866 29.762 -0.324 0.000 1.395 91 H HN -0.036 nan 8.280 nan 0.000 0.530 92 K N 0.037 119.949 120.400 -0.812 0.000 2.103 92 K HA -0.098 4.223 4.320 0.001 0.000 0.207 92 K C 2.201 178.641 176.600 -0.267 0.000 1.048 92 K CA 1.481 57.315 56.287 -0.755 0.000 0.930 92 K CB -0.456 31.687 32.500 -0.595 0.000 0.716 92 K HN 0.420 nan 8.250 nan 0.000 0.444 93 S N 0.252 115.827 115.700 -0.208 0.000 2.453 93 S HA 0.098 4.569 4.470 0.001 0.000 0.231 93 S C 0.429 175.022 174.600 -0.011 0.000 1.005 93 S CA 0.241 58.384 58.200 -0.095 0.000 0.949 93 S CB -0.122 63.015 63.200 -0.106 0.000 0.774 93 S HN 0.179 nan 8.310 nan 0.000 0.510 94 L N 2.669 123.889 121.223 -0.005 0.000 2.349 94 L HA 0.534 4.874 4.340 0.001 0.000 0.275 94 L C -0.268 176.690 176.870 0.147 0.000 1.115 94 L CA -0.105 54.821 54.840 0.145 0.000 0.820 94 L CB 0.562 42.658 42.059 0.061 0.000 1.135 94 L HN -0.027 nan 8.230 nan 0.000 0.445 95 D N 3.200 123.695 120.400 0.158 0.000 2.470 95 D HA 0.324 4.965 4.640 0.001 0.000 0.233 95 D C -1.234 174.905 176.300 -0.268 0.000 1.372 95 D CA -0.268 53.732 54.000 -0.001 0.000 0.994 95 D CB 0.780 41.606 40.800 0.043 0.000 1.377 95 D HN 0.526 nan 8.370 nan 0.000 0.586 96 N N 3.955 122.456 118.700 -0.331 0.000 2.516 96 N HA 0.169 4.909 4.740 0.001 0.000 0.268 96 N C -2.360 172.996 175.510 -0.258 0.000 1.096 96 N CA -1.324 51.423 53.050 -0.505 0.000 0.954 96 N CB 2.567 40.413 38.487 -1.068 0.000 1.676 96 N HN 0.041 nan 8.380 nan 0.000 0.490 97 P HA -0.071 nan 4.420 nan 0.000 0.226 97 P C 0.169 177.236 177.300 -0.387 0.000 1.146 97 P CA 1.191 64.100 63.100 -0.318 0.000 0.773 97 P CB 0.071 31.518 31.700 -0.422 0.000 0.772 98 H N -1.663 117.382 119.070 -0.041 0.000 2.674 98 H HA 0.314 4.871 4.556 0.001 0.000 0.274 98 H C 0.140 175.504 175.328 0.060 0.000 1.121 98 H CA -0.172 55.879 56.048 0.006 0.000 1.132 98 H CB 0.883 30.633 29.762 -0.020 0.000 1.606 98 H HN -0.031 nan 8.280 nan 0.000 0.558 99 V N 1.544 121.545 119.914 0.145 0.000 2.604 99 V HA 0.158 4.278 4.120 0.001 0.000 0.305 99 V C 0.504 176.762 176.094 0.273 0.000 1.043 99 V CA -1.020 61.424 62.300 0.240 0.000 0.888 99 V CB 2.918 34.884 31.823 0.238 0.000 0.995 99 V HN -0.100 nan 8.190 nan 0.000 0.429 100 V N 3.788 123.934 119.914 0.386 0.000 2.509 100 V HA 0.123 4.243 4.120 0.001 0.000 0.297 100 V C 1.323 177.690 176.094 0.454 0.000 1.014 100 V CA 0.579 63.118 62.300 0.399 0.000 1.127 100 V CB 0.451 32.536 31.823 0.436 0.000 0.925 100 V HN 1.061 nan 8.190 nan 0.000 0.480 101 G N 4.770 113.746 108.800 0.293 0.000 2.313 101 G HA2 0.204 4.164 3.960 0.001 0.000 0.250 101 G HA3 0.204 4.164 3.960 0.001 0.000 0.250 101 G C -0.662 174.291 174.900 0.087 0.000 1.281 101 G CA -0.233 44.972 45.100 0.175 0.000 0.917 101 G HN 0.610 nan 8.290 nan 0.000 0.501 102 F N 2.499 122.334 119.950 -0.192 0.000 2.411 102 F HA 0.416 4.943 4.527 0.001 0.000 0.355 102 F C 0.789 176.378 175.800 -0.352 0.000 1.117 102 F CA -0.633 57.194 58.000 -0.289 0.000 1.139 102 F CB 1.225 40.042 39.000 -0.305 0.000 1.120 102 F HN 0.606 nan 8.300 nan 0.000 0.493 103 H N 3.519 122.418 119.070 -0.285 0.000 2.567 103 H HA 0.472 5.028 4.556 0.001 0.000 0.267 103 H C 0.301 175.499 175.328 -0.215 0.000 1.148 103 H CA 0.139 56.089 56.048 -0.162 0.000 1.031 103 H CB 0.406 30.023 29.762 -0.241 0.000 1.691 103 H HN 0.843 nan 8.280 nan 0.000 0.588 104 G N 0.514 109.180 108.800 -0.223 0.000 2.484 104 G HA2 0.063 4.023 3.960 0.001 0.000 0.685 104 G HA3 0.063 4.023 3.960 0.001 0.000 0.685 104 G C -0.997 173.921 174.900 0.029 0.000 1.294 104 G CA -0.666 44.486 45.100 0.086 0.000 0.879 104 G HN 0.304 nan 8.290 nan 0.000 0.646 105 F N -0.100 119.927 119.950 0.129 0.000 2.629 105 F HA 0.954 5.481 4.527 0.001 0.000 0.316 105 F C -0.817 175.168 175.800 0.309 0.000 1.081 105 F CA -1.753 56.305 58.000 0.096 0.000 0.954 105 F CB 2.012 41.098 39.000 0.143 0.000 1.337 105 F HN 1.227 nan 8.300 nan 0.000 0.474 106 F N -0.842 119.049 119.950 -0.099 0.000 2.650 106 F HA 0.594 5.122 4.527 0.001 0.000 0.310 106 F C -1.189 174.687 175.800 0.126 0.000 1.112 106 F CA -1.178 56.720 58.000 -0.170 0.000 0.986 106 F CB 1.039 39.993 39.000 -0.077 0.000 1.285 106 F HN 0.675 nan 8.300 nan 0.000 0.440 107 E N 1.390 121.717 120.200 0.212 0.000 2.351 107 E HA 0.380 4.731 4.350 0.001 0.000 0.255 107 E C -1.233 175.567 176.600 0.333 0.000 1.188 107 E CA -0.540 55.991 56.400 0.218 0.000 0.940 107 E CB 1.202 30.992 29.700 0.150 0.000 1.094 107 E HN 0.760 nan 8.360 nan 0.000 0.474 108 D N -0.708 119.853 120.400 0.268 0.000 2.639 108 D HA -0.002 4.638 4.640 0.001 0.000 0.271 108 D C -0.250 176.145 176.300 0.159 0.000 1.254 108 D CA -0.403 53.779 54.000 0.304 0.000 0.810 108 D CB 1.177 42.338 40.800 0.601 0.000 1.351 108 D HN 0.260 nan 8.370 nan 0.000 0.427 109 D N 0.101 120.581 120.400 0.134 0.000 2.170 109 D HA -0.176 4.464 4.640 0.001 0.000 0.193 109 D C 0.560 176.839 176.300 -0.035 0.000 1.004 109 D CA 1.619 55.651 54.000 0.052 0.000 0.860 109 D CB 0.273 41.108 40.800 0.057 0.000 0.931 109 D HN 0.423 nan 8.370 nan 0.000 0.448 110 D N -1.955 118.389 120.400 -0.094 0.000 2.448 110 D HA 0.111 4.751 4.640 0.001 0.000 0.256 110 D C 0.095 175.963 176.300 -0.719 0.000 1.108 110 D CA 0.057 53.793 54.000 -0.440 0.000 0.848 110 D CB 0.896 41.316 40.800 -0.633 0.000 1.281 110 D HN 0.106 nan 8.370 nan 0.000 0.509 111 F N 0.436 120.329 119.950 -0.094 0.000 2.603 111 F HA 0.457 4.985 4.527 0.001 0.000 0.317 111 F C -0.072 175.462 175.800 -0.445 0.000 1.066 111 F CA -1.158 56.631 58.000 -0.351 0.000 0.941 111 F CB 1.887 40.486 39.000 -0.668 0.000 1.291 111 F HN -0.452 nan 8.300 nan 0.000 0.472 112 V N 2.205 121.968 119.914 -0.252 0.000 2.384 112 V HA 0.348 4.469 4.120 0.001 0.000 0.287 112 V C -1.219 174.631 176.094 -0.407 0.000 1.020 112 V CA -0.945 61.230 62.300 -0.209 0.000 0.850 112 V CB 0.845 32.657 31.823 -0.017 0.000 0.987 112 V HN 0.527 nan 8.190 nan 0.000 0.436 113 Y N 3.396 123.519 120.300 -0.295 0.000 2.331 113 Y HA 0.620 5.171 4.550 0.001 0.000 0.338 113 Y C 0.055 175.672 175.900 -0.472 0.000 0.976 113 Y CA -0.936 56.848 58.100 -0.527 0.000 1.137 113 Y CB 1.773 39.584 38.460 -1.081 0.000 1.172 113 Y HN 0.359 nan 8.280 nan 0.000 0.478 114 V N 4.800 124.622 119.914 -0.153 0.000 2.384 114 V HA 0.355 4.476 4.120 0.001 0.000 0.287 114 V C -0.351 175.583 176.094 -0.268 0.000 1.020 114 V CA -0.994 61.200 62.300 -0.176 0.000 0.850 114 V CB 1.478 33.234 31.823 -0.112 0.000 0.987 114 V HN 0.521 nan 8.190 nan 0.000 0.436 115 V N 7.169 126.854 119.914 -0.382 0.000 2.406 115 V HA 0.491 4.612 4.120 0.001 0.000 0.272 115 V C -0.040 175.837 176.094 -0.362 0.000 1.043 115 V CA -0.135 61.929 62.300 -0.394 0.000 0.915 115 V CB 1.077 32.573 31.823 -0.545 0.000 0.988 115 V HN 0.639 nan 8.190 nan 0.000 0.466 116 L N 2.890 124.034 121.223 -0.133 0.000 2.309 116 L HA 0.565 4.905 4.340 0.001 0.000 0.261 116 L C 0.239 177.258 176.870 0.247 0.000 1.021 116 L CA -0.774 54.074 54.840 0.014 0.000 0.823 116 L CB 2.094 44.118 42.059 -0.059 0.000 1.366 116 L HN 0.549 nan 8.230 nan 0.000 0.423 117 E N 1.393 121.781 120.200 0.314 0.000 2.452 117 E HA 0.079 4.429 4.350 0.001 0.000 0.261 117 E C -0.849 175.790 176.600 0.064 0.000 0.987 117 E CA -0.088 56.446 56.400 0.225 0.000 0.926 117 E CB 0.959 30.815 29.700 0.260 0.000 0.934 117 E HN 0.386 nan 8.360 nan 0.000 0.452 118 I N 4.801 125.357 120.570 -0.023 0.000 2.371 118 I HA 0.115 4.285 4.170 0.001 0.000 0.290 118 I C -0.957 175.137 176.117 -0.038 0.000 1.028 118 I CA -0.539 60.727 61.300 -0.055 0.000 1.345 118 I CB 0.392 38.339 38.000 -0.088 0.000 1.407 118 I HN 0.537 nan 8.210 nan 0.000 0.501 119 C N 7.653 126.923 119.300 -0.050 0.000 2.301 119 C HA 0.387 4.848 4.460 0.001 0.000 0.313 119 C C 1.432 176.421 174.990 -0.003 0.000 1.121 119 C CA -0.650 58.369 59.018 0.001 0.000 1.507 119 C CB -0.015 27.751 27.740 0.045 0.000 1.975 119 C HN 0.846 nan 8.230 nan 0.000 0.425 120 R N 0.887 121.390 120.500 0.006 0.000 2.307 120 R HA 0.041 4.381 4.340 0.001 0.000 0.199 120 R C 1.137 177.450 176.300 0.022 0.000 1.000 120 R CA 0.583 56.683 56.100 -0.000 0.000 1.023 120 R CB 0.123 30.421 30.300 -0.003 0.000 0.908 120 R HN 0.501 nan 8.270 nan 0.000 0.473 121 R N 1.240 121.771 120.500 0.052 0.000 2.694 121 R HA 0.198 4.538 4.340 0.001 0.000 0.334 121 R C 0.085 176.433 176.300 0.080 0.000 1.143 121 R CA -0.240 55.899 56.100 0.064 0.000 1.073 121 R CB -0.022 30.326 30.300 0.079 0.000 1.366 121 R HN 0.121 nan 8.270 nan 0.000 0.577 122 R N -0.416 120.136 120.500 0.087 0.000 3.748 122 R HA -0.212 4.128 4.340 0.001 0.000 0.513 122 R C 0.504 176.916 176.300 0.186 0.000 0.241 122 R CA 1.469 57.643 56.100 0.123 0.000 1.601 122 R CB -1.790 28.549 30.300 0.066 0.000 0.984 122 R HN 0.478 nan 8.270 nan 0.000 0.573 123 S N -1.181 114.578 115.700 0.099 0.000 2.798 123 S HA 0.556 5.026 4.470 0.001 0.000 0.312 123 S C 0.914 175.452 174.600 -0.103 0.000 1.122 123 S CA -0.835 57.343 58.200 -0.037 0.000 0.949 123 S CB 1.321 64.386 63.200 -0.224 0.000 1.235 123 S HN 0.380 nan 8.310 nan 0.000 0.552 124 L N 0.362 121.464 121.223 -0.202 0.000 2.456 124 L HA 0.200 4.540 4.340 0.001 0.000 0.224 124 L C 1.948 178.732 176.870 -0.142 0.000 1.148 124 L CA 0.893 55.583 54.840 -0.250 0.000 0.825 124 L CB -1.271 40.577 42.059 -0.352 0.000 0.937 124 L HN 0.810 nan 8.230 nan 0.000 0.450 125 L N -0.934 120.224 121.223 -0.109 0.000 2.072 125 L HA -0.116 4.225 4.340 0.001 0.000 0.205 125 L C 2.250 179.137 176.870 0.028 0.000 1.079 125 L CA 1.476 56.300 54.840 -0.028 0.000 0.752 125 L CB -0.266 41.764 42.059 -0.049 0.000 0.906 125 L HN 0.149 nan 8.230 nan 0.000 0.436 126 E N -0.449 119.749 120.200 -0.002 0.000 2.150 126 E HA -0.183 4.167 4.350 0.001 0.000 0.193 126 E C 2.104 178.702 176.600 -0.003 0.000 0.985 126 E CA 1.258 57.661 56.400 0.005 0.000 0.814 126 E CB -0.380 29.326 29.700 0.010 0.000 0.752 126 E HN 0.511 nan 8.360 nan 0.000 0.466 127 L N 0.415 121.628 121.223 -0.018 0.000 2.027 127 L HA -0.197 4.143 4.340 0.001 0.000 0.206 127 L C 2.585 179.451 176.870 -0.006 0.000 1.074 127 L CA 1.663 56.490 54.840 -0.023 0.000 0.745 127 L CB -0.246 41.766 42.059 -0.079 0.000 0.898 127 L HN 0.328 nan 8.230 nan 0.000 0.433 128 H N -0.197 118.825 119.070 -0.081 0.000 2.321 128 H HA -0.185 4.372 4.556 0.001 0.000 0.300 128 H C 2.134 177.441 175.328 -0.035 0.000 1.087 128 H CA 1.898 57.910 56.048 -0.060 0.000 1.319 128 H CB 0.240 29.958 29.762 -0.073 0.000 1.379 128 H HN 0.151 nan 8.280 nan 0.000 0.501 129 K N 0.368 120.659 120.400 -0.181 0.000 2.209 129 K HA -0.100 4.221 4.320 0.001 0.000 0.204 129 K C 2.380 178.885 176.600 -0.158 0.000 1.048 129 K CA 1.402 57.568 56.287 -0.202 0.000 0.940 129 K CB -0.245 32.227 32.500 -0.046 0.000 0.729 129 K HN 0.354 nan 8.250 nan 0.000 0.451 130 R N 0.169 120.606 120.500 -0.105 0.000 2.156 130 R HA 0.184 4.524 4.340 0.001 0.000 0.207 130 R C 2.055 178.312 176.300 -0.072 0.000 1.040 130 R CA 1.134 57.193 56.100 -0.067 0.000 1.013 130 R CB 0.052 30.333 30.300 -0.032 0.000 0.931 130 R HN 0.033 nan 8.270 nan 0.000 0.465 131 R N 0.288 120.737 120.500 -0.086 0.000 2.225 131 R HA 0.192 4.532 4.340 0.001 0.000 0.194 131 R C 0.265 176.516 176.300 -0.082 0.000 0.957 131 R CA 0.085 56.152 56.100 -0.055 0.000 1.042 131 R CB 0.126 30.421 30.300 -0.007 0.000 1.004 131 R HN 0.052 nan 8.270 nan 0.000 0.509 132 K N -0.196 120.097 120.400 -0.179 0.000 1.898 132 K HA -0.228 4.092 4.320 0.001 0.000 0.256 132 K C 0.148 176.731 176.600 -0.029 0.000 1.652 132 K CA 1.416 57.595 56.287 -0.181 0.000 0.589 132 K CB -1.675 30.756 32.500 -0.115 0.000 0.785 132 K HN 0.305 nan 8.250 nan 0.000 0.824 133 A N 1.983 124.803 122.820 -0.001 0.000 2.537 133 A HA 0.316 4.637 4.320 0.001 0.000 0.260 133 A C 0.839 178.441 177.584 0.030 0.000 1.082 133 A CA 0.429 52.480 52.037 0.023 0.000 0.765 133 A CB -0.573 18.425 19.000 -0.004 0.000 1.019 133 A HN 0.637 nan 8.150 nan 0.000 0.507 134 V N 1.809 121.761 119.914 0.062 0.000 3.170 134 V HA 0.740 4.861 4.120 0.001 0.000 0.309 134 V C 0.686 176.822 176.094 0.069 0.000 1.071 134 V CA -0.163 62.187 62.300 0.083 0.000 1.063 134 V CB 0.791 32.704 31.823 0.151 0.000 1.123 134 V HN 1.127 nan 8.190 nan 0.000 0.464 135 T N -1.326 113.269 114.554 0.069 0.000 2.898 135 T HA 0.205 4.556 4.350 0.001 0.000 0.301 135 T C 0.871 175.614 174.700 0.071 0.000 1.049 135 T CA 0.669 62.801 62.100 0.054 0.000 1.095 135 T CB 0.859 69.752 68.868 0.041 0.000 0.976 135 T HN 0.957 nan 8.240 nan 0.000 0.539 136 E N 1.530 121.767 120.200 0.061 0.000 2.058 136 E HA -0.108 4.242 4.350 0.001 0.000 0.194 136 E C -0.776 175.833 176.600 0.015 0.000 0.997 136 E CA 1.239 57.685 56.400 0.076 0.000 0.801 136 E CB -1.003 28.735 29.700 0.064 0.000 0.746 136 E HN 0.597 nan 8.360 nan 0.000 0.450 137 P HA -0.156 nan 4.420 nan 0.000 0.218 137 P C 0.495 177.760 177.300 -0.059 0.000 1.148 137 P CA 1.375 64.440 63.100 -0.059 0.000 0.822 137 P CB 0.016 31.738 31.700 0.035 0.000 0.784 138 E N -0.464 119.733 120.200 -0.004 0.000 2.072 138 E HA -0.126 4.224 4.350 0.001 0.000 0.191 138 E C 2.139 178.826 176.600 0.145 0.000 0.985 138 E CA 1.108 57.505 56.400 -0.005 0.000 0.801 138 E CB -0.557 29.211 29.700 0.112 0.000 0.750 138 E HN 0.131 nan 8.360 nan 0.000 0.452 139 A N 1.630 124.577 122.820 0.211 0.000 1.883 139 A HA -0.235 4.086 4.320 0.001 0.000 0.217 139 A C 2.058 179.798 177.584 0.261 0.000 1.186 139 A CA 1.440 53.648 52.037 0.285 0.000 0.624 139 A CB -0.458 18.707 19.000 0.274 0.000 0.822 139 A HN 0.086 nan 8.150 nan 0.000 0.444 140 R N -2.090 118.461 120.500 0.085 0.000 2.094 140 R HA -0.213 4.128 4.340 0.001 0.000 0.239 140 R C 2.224 178.611 176.300 0.145 0.000 1.137 140 R CA 1.988 58.066 56.100 -0.037 0.000 0.943 140 R CB -0.711 29.404 30.300 -0.307 0.000 0.850 140 R HN 0.732 nan 8.270 nan 0.000 0.433 141 Y N 0.659 120.894 120.300 -0.108 0.000 2.097 141 Y HA -0.265 4.285 4.550 0.001 0.000 0.282 141 Y C 1.952 177.776 175.900 -0.126 0.000 1.152 141 Y CA 1.657 59.636 58.100 -0.202 0.000 1.136 141 Y CB -0.343 37.863 38.460 -0.422 0.000 0.975 141 Y HN -0.101 nan 8.280 nan 0.000 0.498 142 F N -0.578 119.468 119.950 0.160 0.000 2.146 142 F HA -0.241 4.286 4.527 0.001 0.000 0.298 142 F C 2.322 178.106 175.800 -0.027 0.000 1.096 142 F CA 1.199 59.225 58.000 0.044 0.000 1.275 142 F CB -0.760 38.320 39.000 0.133 0.000 1.008 142 F HN 0.123 nan 8.300 nan 0.000 0.480 143 M N -0.356 119.412 119.600 0.280 0.000 2.132 143 M HA -0.139 4.341 4.480 0.001 0.000 0.263 143 M C 2.316 178.690 176.300 0.124 0.000 1.065 143 M CA 1.292 56.748 55.300 0.260 0.000 1.122 143 M CB -1.254 31.625 32.600 0.465 0.000 1.365 143 M HN 0.115 nan 8.290 nan 0.000 0.411 144 R N 0.370 120.938 120.500 0.112 0.000 2.083 144 R HA -0.181 4.159 4.340 0.001 0.000 0.237 144 R C 2.118 178.226 176.300 -0.319 0.000 1.137 144 R CA 1.719 57.700 56.100 -0.198 0.000 0.951 144 R CB -0.115 30.094 30.300 -0.153 0.000 0.851 144 R HN 0.481 nan 8.270 nan 0.000 0.434 145 Q N -0.803 118.754 119.800 -0.406 0.000 2.124 145 Q HA -0.115 4.225 4.340 0.001 0.000 0.202 145 Q C 1.967 177.631 176.000 -0.560 0.000 0.977 145 Q CA 1.984 57.363 55.803 -0.707 0.000 0.850 145 Q CB 0.058 28.399 28.738 -0.661 0.000 0.901 145 Q HN 0.430 nan 8.270 nan 0.000 0.429 146 T N 1.264 115.662 114.554 -0.260 0.000 2.812 146 T HA -0.060 4.291 4.350 0.001 0.000 0.264 146 T C 1.930 176.541 174.700 -0.148 0.000 1.042 146 T CA 0.805 62.813 62.100 -0.152 0.000 1.140 146 T CB -0.120 68.701 68.868 -0.078 0.000 0.870 146 T HN 0.175 nan 8.240 nan 0.000 0.445 147 I N 1.093 121.567 120.570 -0.160 0.000 2.226 147 I HA -0.205 3.966 4.170 0.001 0.000 0.245 147 I C 2.807 178.828 176.117 -0.160 0.000 1.100 147 I CA 1.297 62.499 61.300 -0.163 0.000 1.374 147 I CB -0.408 37.472 38.000 -0.200 0.000 1.057 147 I HN 0.274 nan 8.210 nan 0.000 0.413 148 Q N 0.436 120.122 119.800 -0.191 0.000 2.135 148 Q HA -0.182 4.159 4.340 0.001 0.000 0.204 148 Q C 2.360 178.369 176.000 0.015 0.000 0.981 148 Q CA 1.690 57.432 55.803 -0.102 0.000 0.856 148 Q CB -0.440 28.221 28.738 -0.128 0.000 0.902 148 Q HN 0.669 nan 8.270 nan 0.000 0.425 149 G N -0.084 108.710 108.800 -0.009 0.000 2.402 149 G HA2 -0.200 3.761 3.960 0.001 0.000 0.216 149 G HA3 -0.200 3.761 3.960 0.001 0.000 0.216 149 G C 1.468 176.442 174.900 0.124 0.000 1.162 149 G CA 0.798 45.966 45.100 0.113 0.000 0.777 149 G HN 0.220 nan 8.290 nan 0.000 0.539 150 V N 0.485 120.394 119.914 -0.007 0.000 2.427 150 V HA -0.196 3.924 4.120 0.001 0.000 0.248 150 V C 2.717 178.694 176.094 -0.194 0.000 1.051 150 V CA 2.109 64.344 62.300 -0.108 0.000 1.048 150 V CB -0.368 31.321 31.823 -0.223 0.000 0.666 150 V HN 0.495 nan 8.190 nan 0.000 0.456 151 Q N -0.536 119.191 119.800 -0.122 0.000 2.061 151 Q HA -0.293 4.047 4.340 0.001 0.000 0.204 151 Q C 2.256 178.273 176.000 0.029 0.000 0.984 151 Q CA 2.467 58.223 55.803 -0.079 0.000 0.846 151 Q CB -0.353 28.355 28.738 -0.050 0.000 0.902 151 Q HN 0.760 nan 8.270 nan 0.000 0.421 152 Y N 0.694 120.989 120.300 -0.008 0.000 2.165 152 Y HA -0.238 4.312 4.550 0.001 0.000 0.286 152 Y C 1.717 177.658 175.900 0.069 0.000 1.155 152 Y CA 1.690 59.809 58.100 0.033 0.000 1.164 152 Y CB -0.160 38.334 38.460 0.056 0.000 0.978 152 Y HN 0.121 nan 8.280 nan 0.000 0.513 153 L N -0.892 120.421 121.223 0.150 0.000 2.056 153 L HA -0.253 4.088 4.340 0.001 0.000 0.207 153 L C 2.454 179.443 176.870 0.199 0.000 1.078 153 L CA 1.723 56.661 54.840 0.164 0.000 0.749 153 L CB -0.765 41.505 42.059 0.352 0.000 0.901 153 L HN 0.365 nan 8.230 nan 0.000 0.433 154 H N -0.663 118.400 119.070 -0.012 0.000 2.428 154 H HA -0.073 4.484 4.556 0.001 0.000 0.296 154 H C 1.840 176.979 175.328 -0.315 0.000 1.062 154 H CA 0.804 56.734 56.048 -0.196 0.000 1.350 154 H CB 0.215 29.759 29.762 -0.362 0.000 1.403 154 H HN 0.352 nan 8.280 nan 0.000 0.533 155 N N 0.681 119.320 118.700 -0.100 0.000 2.309 155 N HA -0.102 4.638 4.740 0.001 0.000 0.182 155 N C 0.839 176.264 175.510 -0.142 0.000 1.018 155 N CA 0.768 53.735 53.050 -0.138 0.000 0.876 155 N CB -0.152 38.265 38.487 -0.115 0.000 0.972 155 N HN 0.423 nan 8.380 nan 0.000 0.434 156 N N 1.044 119.636 118.700 -0.179 0.000 2.276 156 N HA 0.092 4.832 4.740 0.001 0.000 0.212 156 N C -0.451 175.040 175.510 -0.031 0.000 1.127 156 N CA -0.075 52.874 53.050 -0.168 0.000 0.834 156 N CB 0.448 38.727 38.487 -0.346 0.000 1.014 156 N HN -0.012 nan 8.380 nan 0.000 0.491 157 R N -0.418 120.132 120.500 0.085 0.000 3.651 157 R HA -0.120 4.221 4.340 0.001 0.000 0.292 157 R C -0.915 175.497 176.300 0.188 0.000 1.161 157 R CA 0.297 56.547 56.100 0.250 0.000 0.787 157 R CB -2.671 27.701 30.300 0.120 0.000 1.249 157 R HN 0.008 nan 8.270 nan 0.000 0.476 158 V N 1.987 122.038 119.914 0.229 0.000 2.417 158 V HA 0.501 4.621 4.120 0.001 0.000 0.291 158 V C 0.865 177.143 176.094 0.307 0.000 1.024 158 V CA -0.650 61.754 62.300 0.173 0.000 0.861 158 V CB 2.153 34.043 31.823 0.111 0.000 0.985 158 V HN 0.124 nan 8.190 nan 0.000 0.436 159 I N 3.997 124.664 120.570 0.162 0.000 2.354 159 I HA 0.379 4.549 4.170 0.001 0.000 0.292 159 I C 1.291 177.555 176.117 0.246 0.000 0.989 159 I CA -0.586 60.839 61.300 0.208 0.000 1.188 159 I CB 1.264 39.260 38.000 -0.007 0.000 1.342 159 I HN 0.686 nan 8.210 nan 0.000 0.457 160 H N 6.328 125.541 119.070 0.238 0.000 2.326 160 H HA -0.017 4.540 4.556 0.001 0.000 0.301 160 H C 1.260 176.636 175.328 0.081 0.000 1.081 160 H CA 1.854 57.994 56.048 0.153 0.000 1.334 160 H CB 0.410 30.214 29.762 0.069 0.000 1.385 160 H HN 0.668 nan 8.280 nan 0.000 0.504 161 R N -0.898 119.764 120.500 0.270 0.000 3.862 161 R HA -0.198 4.142 4.340 0.001 0.000 0.470 161 R C -0.277 176.117 176.300 0.157 0.000 0.879 161 R CA 1.442 57.629 56.100 0.144 0.000 1.508 161 R CB -1.325 29.011 30.300 0.061 0.000 2.170 161 R HN 0.370 nan 8.270 nan 0.000 0.496 162 D N -0.079 120.531 120.400 0.350 0.000 2.908 162 D HA 0.237 4.877 4.640 0.001 0.000 0.361 162 D C -0.779 175.593 176.300 0.121 0.000 1.416 162 D CA -0.219 53.919 54.000 0.229 0.000 0.796 162 D CB 0.411 41.308 40.800 0.163 0.000 1.185 162 D HN 0.111 nan 8.370 nan 0.000 0.451 163 L N 1.994 123.190 121.223 -0.046 0.000 2.418 163 L HA 0.250 4.590 4.340 0.001 0.000 0.274 163 L C 0.547 177.322 176.870 -0.158 0.000 1.135 163 L CA 0.535 55.203 54.840 -0.287 0.000 0.870 163 L CB 0.228 42.138 42.059 -0.248 0.000 1.154 163 L HN 0.122 nan 8.230 nan 0.000 0.462 164 K N 2.135 122.413 120.400 -0.203 0.000 2.578 164 K HA 0.366 4.686 4.320 0.001 0.000 0.287 164 K C 0.241 176.710 176.600 -0.219 0.000 1.010 164 K CA -1.006 55.182 56.287 -0.164 0.000 0.889 164 K CB 1.145 33.579 32.500 -0.109 0.000 1.514 164 K HN 0.200 nan 8.250 nan 0.000 0.424 165 L N 0.717 121.817 121.223 -0.205 0.000 2.081 165 L HA -0.137 4.203 4.340 0.001 0.000 0.212 165 L C 2.244 178.954 176.870 -0.266 0.000 1.080 165 L CA 2.132 56.834 54.840 -0.230 0.000 0.754 165 L CB -0.661 41.268 42.059 -0.217 0.000 0.893 165 L HN 1.063 nan 8.230 nan 0.000 0.433 166 G N -0.859 107.800 108.800 -0.234 0.000 2.509 166 G HA2 -0.200 3.761 3.960 0.001 0.000 0.218 166 G HA3 -0.200 3.761 3.960 0.001 0.000 0.218 166 G C 1.246 175.833 174.900 -0.522 0.000 1.124 166 G CA 0.600 45.544 45.100 -0.261 0.000 0.776 166 G HN 0.495 nan 8.290 nan 0.000 0.547 167 N N -0.598 117.781 118.700 -0.535 0.000 2.325 167 N HA 0.194 4.934 4.740 0.001 0.000 0.182 167 N C 0.119 175.119 175.510 -0.850 0.000 1.088 167 N CA -0.284 52.339 53.050 -0.712 0.000 0.879 167 N CB 0.275 38.559 38.487 -0.339 0.000 0.983 167 N HN 0.167 nan 8.380 nan 0.000 0.471 168 L N 2.305 123.152 121.223 -0.627 0.000 2.389 168 L HA 0.318 4.658 4.340 0.001 0.000 0.265 168 L C -0.718 175.950 176.870 -0.336 0.000 1.167 168 L CA -0.446 54.166 54.840 -0.380 0.000 1.045 168 L CB -0.534 41.376 42.059 -0.249 0.000 1.351 168 L HN -0.038 nan 8.230 nan 0.000 0.419 169 F N 2.389 122.339 119.950 -0.000 0.000 2.406 169 F HA 0.390 4.918 4.527 0.001 0.000 0.327 169 F C 0.446 176.276 175.800 0.050 0.000 1.153 169 F CA -0.256 57.755 58.000 0.020 0.000 1.218 169 F CB 0.586 39.609 39.000 0.037 0.000 1.215 169 F HN 0.161 nan 8.300 nan 0.000 0.570 170 L N 2.405 123.782 121.223 0.257 0.000 2.365 170 L HA 0.403 4.743 4.340 0.001 0.000 0.273 170 L C -0.391 176.578 176.870 0.164 0.000 1.000 170 L CA -1.078 53.881 54.840 0.198 0.000 0.819 170 L CB 1.727 43.885 42.059 0.165 0.000 1.284 170 L HN 0.676 nan 8.230 nan 0.000 0.418 171 N N 0.071 118.861 118.700 0.151 0.000 2.538 171 N HA 0.164 4.904 4.740 0.001 0.000 0.292 171 N C 0.239 175.803 175.510 0.091 0.000 1.262 171 N CA -0.655 52.456 53.050 0.102 0.000 0.976 171 N CB 0.479 39.018 38.487 0.087 0.000 1.161 171 N HN 0.423 nan 8.380 nan 0.000 0.598 172 D N -0.702 119.734 120.400 0.059 0.000 2.182 172 D HA -0.135 4.505 4.640 0.001 0.000 0.201 172 D C 0.076 176.411 176.300 0.058 0.000 0.986 172 D CA 1.241 55.270 54.000 0.048 0.000 0.847 172 D CB -0.099 40.715 40.800 0.025 0.000 0.942 172 D HN 0.560 nan 8.370 nan 0.000 0.467 173 D N -0.017 120.425 120.400 0.071 0.000 2.340 173 D HA -0.001 4.639 4.640 0.001 0.000 0.220 173 D C 0.989 177.360 176.300 0.119 0.000 1.039 173 D CA 0.039 54.087 54.000 0.079 0.000 0.866 173 D CB 0.287 41.132 40.800 0.075 0.000 0.913 173 D HN 0.080 nan 8.370 nan 0.000 0.523 174 M N 0.526 120.216 119.600 0.150 0.000 2.818 174 M HA -0.167 4.313 4.480 0.001 0.000 0.204 174 M C -1.008 175.508 176.300 0.359 0.000 0.552 174 M CA 0.677 56.115 55.300 0.231 0.000 0.687 174 M CB -1.774 30.922 32.600 0.160 0.000 2.512 174 M HN -0.035 nan 8.290 nan 0.000 0.563 175 D N 0.802 121.371 120.400 0.281 0.000 2.302 175 D HA 0.449 5.089 4.640 0.001 0.000 0.248 175 D C 0.303 176.769 176.300 0.277 0.000 1.094 175 D CA -0.195 53.975 54.000 0.283 0.000 0.897 175 D CB 1.512 42.434 40.800 0.202 0.000 1.200 175 D HN 0.008 nan 8.370 nan 0.000 0.429 176 V N 3.612 123.686 119.914 0.267 0.000 2.555 176 V HA 0.110 4.230 4.120 0.001 0.000 0.286 176 V C 0.520 176.755 176.094 0.235 0.000 1.044 176 V CA 0.008 62.438 62.300 0.217 0.000 1.026 176 V CB 0.587 32.487 31.823 0.129 0.000 0.981 176 V HN 0.291 nan 8.190 nan 0.000 0.480 177 K N 5.703 126.236 120.400 0.221 0.000 2.579 177 K HA 0.527 4.848 4.320 0.001 0.000 0.250 177 K C -0.817 175.940 176.600 0.263 0.000 0.952 177 K CA -0.456 55.982 56.287 0.251 0.000 0.857 177 K CB 2.345 35.005 32.500 0.266 0.000 1.123 177 K HN 0.500 nan 8.250 nan 0.000 0.433 178 I N 1.778 122.468 120.570 0.200 0.000 2.496 178 I HA 0.246 4.417 4.170 0.001 0.000 0.285 178 I C 1.027 177.272 176.117 0.213 0.000 1.080 178 I CA 0.153 61.519 61.300 0.110 0.000 1.404 178 I CB 0.978 38.998 38.000 0.033 0.000 1.403 178 I HN 0.648 nan 8.210 nan 0.000 0.539 179 G N 3.135 112.055 108.800 0.200 0.000 3.022 179 G HA2 0.352 4.313 3.960 0.001 0.000 0.284 179 G HA3 0.352 4.313 3.960 0.001 0.000 0.284 179 G C -0.951 173.986 174.900 0.061 0.000 1.375 179 G CA -0.376 44.898 45.100 0.291 0.000 0.902 179 G HN 0.635 nan 8.290 nan 0.000 0.538 180 D N -1.368 119.136 120.400 0.173 0.000 3.620 180 D HA -0.167 4.473 4.640 0.001 0.000 0.237 180 D C -0.482 175.668 176.300 -0.250 0.000 1.111 180 D CA 0.341 54.394 54.000 0.088 0.000 1.070 180 D CB -0.873 40.022 40.800 0.158 0.000 0.891 180 D HN 0.245 nan 8.370 nan 0.000 0.412 181 F N 0.377 120.313 119.950 -0.024 0.000 2.730 181 F HA 0.320 4.847 4.527 0.001 0.000 0.295 181 F C 2.270 177.994 175.800 -0.126 0.000 1.143 181 F CA 0.169 58.047 58.000 -0.203 0.000 1.367 181 F CB 0.675 39.570 39.000 -0.176 0.000 0.970 181 F HN 0.349 nan 8.300 nan 0.000 0.514 182 G N -0.152 108.670 108.800 0.036 0.000 2.535 182 G HA2 -0.120 3.841 3.960 0.001 0.000 0.218 182 G HA3 -0.120 3.841 3.960 0.001 0.000 0.218 182 G C 1.205 176.105 174.900 0.001 0.000 1.122 182 G CA 0.606 45.725 45.100 0.032 0.000 0.769 182 G HN 0.434 nan 8.290 nan 0.000 0.549 183 L N 0.125 121.326 121.223 -0.038 0.000 3.229 183 L HA 0.433 4.774 4.340 0.001 0.000 0.286 183 L C 1.075 177.925 176.870 -0.034 0.000 1.239 183 L CA -0.593 54.231 54.840 -0.026 0.000 1.035 183 L CB 0.671 42.722 42.059 -0.013 0.000 1.408 183 L HN 0.156 nan 8.230 nan 0.000 0.593 184 A N -0.039 122.759 122.820 -0.036 0.000 2.371 184 A HA 0.579 4.899 4.320 0.001 0.000 0.257 184 A C 0.077 177.669 177.584 0.013 0.000 1.089 184 A CA 0.260 52.306 52.037 0.015 0.000 0.794 184 A CB 0.824 19.919 19.000 0.158 0.000 1.029 184 A HN 0.083 nan 8.150 nan 0.000 0.488 185 T N 0.629 115.187 114.554 0.007 0.000 2.901 185 T HA 0.505 4.855 4.350 0.001 0.000 0.293 185 T C -0.870 173.796 174.700 -0.057 0.000 1.084 185 T CA -0.694 61.384 62.100 -0.036 0.000 1.008 185 T CB 0.935 69.768 68.868 -0.057 0.000 1.170 185 T HN 0.596 nan 8.240 nan 0.000 0.509 186 K N 2.749 123.101 120.400 -0.081 0.000 2.235 186 K HA 0.492 4.812 4.320 0.001 0.000 0.266 186 K C -0.449 176.062 176.600 -0.148 0.000 0.980 186 K CA -0.642 55.590 56.287 -0.091 0.000 0.849 186 K CB 1.278 33.739 32.500 -0.065 0.000 1.098 186 K HN 0.541 nan 8.250 nan 0.000 0.445 187 I N 4.364 124.813 120.570 -0.201 0.000 2.421 187 I HA -0.059 4.112 4.170 0.001 0.000 0.291 187 I C 1.339 177.359 176.117 -0.163 0.000 1.089 187 I CA 0.115 61.245 61.300 -0.283 0.000 1.354 187 I CB 0.671 38.415 38.000 -0.427 0.000 1.413 187 I HN 0.593 nan 8.210 nan 0.000 0.513 188 E N 6.355 126.462 120.200 -0.155 0.000 2.122 188 E HA -0.003 4.348 4.350 0.001 0.000 0.190 188 E C -0.020 176.640 176.600 0.100 0.000 0.977 188 E CA 0.885 57.286 56.400 0.001 0.000 0.820 188 E CB 0.196 29.950 29.700 0.090 0.000 0.770 188 E HN 0.583 nan 8.360 nan 0.000 0.462 189 F N -0.586 119.336 119.950 -0.048 0.000 2.629 189 F HA 0.572 5.099 4.527 0.001 0.000 0.316 189 F C -0.496 175.286 175.800 -0.030 0.000 1.081 189 F CA -1.624 56.356 58.000 -0.033 0.000 0.954 189 F CB 0.763 39.742 39.000 -0.035 0.000 1.337 189 F HN -0.421 nan 8.300 nan 0.000 0.474 190 D N 1.011 121.527 120.400 0.193 0.000 2.458 190 D HA 0.365 5.005 4.640 0.001 0.000 0.243 190 D C 1.127 177.466 176.300 0.065 0.000 1.146 190 D CA 1.876 55.929 54.000 0.089 0.000 0.877 190 D CB 1.077 41.944 40.800 0.112 0.000 1.176 190 D HN 1.099 nan 8.370 nan 0.000 0.461 191 G N 2.740 111.513 108.800 -0.043 0.000 2.168 191 G HA2 -0.333 3.627 3.960 0.001 0.000 0.257 191 G HA3 -0.333 3.627 3.960 0.001 0.000 0.257 191 G C 0.390 175.184 174.900 -0.176 0.000 0.997 191 G CA 0.521 45.589 45.100 -0.054 0.000 0.708 191 G HN 0.635 nan 8.290 nan 0.000 0.520 192 E N 0.696 120.594 120.200 -0.504 0.000 2.366 192 E HA 0.300 4.650 4.350 0.001 0.000 0.266 192 E C 0.490 176.817 176.600 -0.456 0.000 1.015 192 E CA -0.382 55.547 56.400 -0.784 0.000 0.906 192 E CB 0.315 29.157 29.700 -1.430 0.000 0.979 192 E HN 0.277 nan 8.360 nan 0.000 0.443 193 R N 4.067 124.377 120.500 -0.317 0.000 2.460 193 R HA 0.381 4.722 4.340 0.001 0.000 0.303 193 R C -0.389 175.707 176.300 -0.340 0.000 0.968 193 R CA -0.856 55.066 56.100 -0.296 0.000 0.889 193 R CB 1.348 31.542 30.300 -0.176 0.000 1.123 193 R HN 0.410 nan 8.270 nan 0.000 0.455 194 K N 1.812 121.890 120.400 -0.536 0.000 2.138 194 K HA 0.359 4.679 4.320 0.001 0.000 0.263 194 K C 0.840 177.188 176.600 -0.420 0.000 0.965 194 K CA -0.370 55.597 56.287 -0.534 0.000 0.868 194 K CB 1.810 33.890 32.500 -0.700 0.000 1.083 194 K HN 0.683 nan 8.250 nan 0.000 0.443 195 K N 1.412 121.706 120.400 -0.175 0.000 2.435 195 K HA 0.090 4.411 4.320 0.001 0.000 0.199 195 K C 0.383 176.985 176.600 0.004 0.000 1.153 195 K CA 0.581 56.836 56.287 -0.055 0.000 0.974 195 K CB 0.138 32.607 32.500 -0.052 0.000 0.997 195 K HN 0.575 nan 8.250 nan 0.000 0.547 205 A N 7.692 130.199 122.820 -0.522 0.000 2.332 205 A HA 0.635 4.955 4.320 0.001 0.000 0.258 205 A C -2.113 174.975 177.584 -0.827 0.000 1.087 205 A CA -1.123 50.226 52.037 -1.147 0.000 0.802 205 A CB -0.031 18.507 19.000 -0.770 0.000 1.042 205 A HN 0.617 nan 8.150 nan 0.000 0.489 206 P HA -0.149 nan 4.420 nan 0.000 0.218 206 P C 0.731 177.817 177.300 -0.358 0.000 1.148 206 P CA 1.524 64.296 63.100 -0.547 0.000 0.822 206 P CB 0.149 31.552 31.700 -0.495 0.000 0.784 207 E N -0.778 119.222 120.200 -0.334 0.000 2.110 207 E HA -0.118 4.232 4.350 0.001 0.000 0.193 207 E C 1.882 178.379 176.600 -0.172 0.000 0.988 207 E CA 1.049 57.334 56.400 -0.191 0.000 0.804 207 E CB -1.011 28.620 29.700 -0.115 0.000 0.745 207 E HN 0.113 nan 8.360 nan 0.000 0.458 208 V N 0.471 120.214 119.914 -0.285 0.000 2.488 208 V HA -0.131 3.989 4.120 0.001 0.000 0.246 208 V C 2.134 178.088 176.094 -0.234 0.000 1.046 208 V CA 1.093 63.228 62.300 -0.275 0.000 1.053 208 V CB -0.402 31.183 31.823 -0.397 0.000 0.679 208 V HN 0.212 nan 8.190 nan 0.000 0.458 209 L N -0.601 120.451 121.223 -0.285 0.000 2.156 209 L HA -0.138 4.202 4.340 0.001 0.000 0.208 209 L C 2.278 179.020 176.870 -0.213 0.000 1.095 209 L CA 1.157 55.818 54.840 -0.298 0.000 0.770 209 L CB -0.478 41.373 42.059 -0.347 0.000 0.914 209 L HN 0.375 nan 8.230 nan 0.000 0.439 210 C N -0.608 118.587 119.300 -0.175 0.000 2.618 210 C HA 0.072 4.532 4.460 0.001 0.000 0.264 210 C C 1.293 176.227 174.990 -0.093 0.000 1.334 210 C CA -0.536 58.408 59.018 -0.123 0.000 1.731 210 C CB -0.689 26.985 27.740 -0.110 0.000 1.852 210 C HN 0.458 nan 8.230 nan 0.000 0.566 211 K N -0.697 119.648 120.400 -0.092 0.000 3.209 211 K HA -0.264 4.056 4.320 0.001 0.000 0.289 211 K C 1.090 177.667 176.600 -0.038 0.000 1.191 211 K CA 1.494 57.747 56.287 -0.056 0.000 0.851 211 K CB -2.018 30.448 32.500 -0.058 0.000 1.242 211 K HN 0.682 nan 8.250 nan 0.000 0.480 212 K N 1.071 121.446 120.400 -0.042 0.000 2.296 212 K HA 0.197 4.517 4.320 0.001 0.000 0.200 212 K C 0.891 177.472 176.600 -0.031 0.000 1.048 212 K CA 1.661 57.926 56.287 -0.037 0.000 0.966 212 K CB -0.053 32.420 32.500 -0.044 0.000 0.754 212 K HN 1.019 nan 8.250 nan 0.000 0.466 213 G N 0.674 109.468 108.800 -0.009 0.000 2.697 213 G HA2 0.246 4.206 3.960 0.001 0.000 0.684 213 G HA3 0.246 4.206 3.960 0.001 0.000 0.684 213 G C -0.818 174.076 174.900 -0.009 0.000 1.274 213 G CA -0.248 44.822 45.100 -0.050 0.000 0.806 213 G HN 1.321 nan 8.290 nan 0.000 0.644 214 H N -0.912 118.085 119.070 -0.122 0.000 3.037 214 H HA 0.883 5.440 4.556 0.001 0.000 0.355 214 H C 0.227 175.448 175.328 -0.178 0.000 1.263 214 H CA -0.163 55.806 56.048 -0.132 0.000 1.129 214 H CB 1.479 31.163 29.762 -0.129 0.000 1.861 214 H HN 1.426 nan 8.280 nan 0.000 0.546 215 S N 0.205 115.854 115.700 -0.085 0.000 4.341 215 S HA 0.276 4.746 4.470 0.001 0.000 0.220 215 S C 0.940 175.420 174.600 -0.200 0.000 1.133 215 S CA -0.564 57.469 58.200 -0.278 0.000 1.679 215 S CB -0.063 62.922 63.200 -0.357 0.000 1.237 215 S HN 0.395 nan 8.310 nan 0.000 0.744 216 F N 3.406 123.280 119.950 -0.127 0.000 2.216 216 F HA 0.024 4.551 4.527 0.001 0.000 0.300 216 F C 2.576 178.374 175.800 -0.003 0.000 1.085 216 F CA 1.326 59.177 58.000 -0.248 0.000 1.326 216 F CB -0.161 38.591 39.000 -0.414 0.000 1.027 216 F HN 0.561 nan 8.300 nan 0.000 0.497 217 E N 1.234 121.562 120.200 0.214 0.000 2.516 217 E HA -0.092 4.259 4.350 0.001 0.000 0.199 217 E C 1.934 178.655 176.600 0.201 0.000 1.069 217 E CA 1.223 57.751 56.400 0.213 0.000 0.876 217 E CB -0.970 28.825 29.700 0.159 0.000 0.843 217 E HN 0.472 nan 8.360 nan 0.000 0.530 218 V N -1.145 118.863 119.914 0.157 0.000 2.719 218 V HA -0.138 3.982 4.120 0.001 0.000 0.252 218 V C 1.458 177.678 176.094 0.209 0.000 1.065 218 V CA 1.566 63.933 62.300 0.112 0.000 1.086 218 V CB -0.328 31.470 31.823 -0.042 0.000 0.700 218 V HN -0.123 nan 8.190 nan 0.000 0.467 219 D N 0.919 121.475 120.400 0.259 0.000 2.183 219 D HA -0.021 4.619 4.640 0.001 0.000 0.203 219 D C 2.154 178.573 176.300 0.198 0.000 0.969 219 D CA 1.238 55.391 54.000 0.256 0.000 0.842 219 D CB -0.096 40.941 40.800 0.396 0.000 0.957 219 D HN 0.407 nan 8.370 nan 0.000 0.484 220 I N 0.282 120.994 120.570 0.235 0.000 2.252 220 I HA -0.203 3.967 4.170 0.001 0.000 0.245 220 I C 2.388 178.607 176.117 0.169 0.000 1.102 220 I CA 0.708 62.112 61.300 0.173 0.000 1.385 220 I CB -1.239 36.873 38.000 0.186 0.000 1.064 220 I HN 0.289 nan 8.210 nan 0.000 0.414 221 W N 2.540 123.865 121.300 0.042 0.000 2.333 221 W HA -0.244 4.416 4.660 0.001 0.000 0.316 221 W C 2.523 179.040 176.519 -0.004 0.000 1.215 221 W CA 2.041 59.395 57.345 0.015 0.000 1.278 221 W CB -0.455 29.005 29.460 0.001 0.000 1.154 221 W HN 0.097 nan 8.180 nan 0.000 0.486 222 S N 1.565 117.391 115.700 0.210 0.000 2.370 222 S HA -0.218 4.252 4.470 0.001 0.000 0.226 222 S C 1.967 176.529 174.600 -0.064 0.000 1.033 222 S CA 1.784 60.023 58.200 0.065 0.000 1.011 222 S CB -0.792 62.468 63.200 0.101 0.000 0.852 222 S HN 0.285 nan 8.310 nan 0.000 0.457 223 L N 0.931 122.133 121.223 -0.036 0.000 2.083 223 L HA -0.085 4.255 4.340 0.001 0.000 0.209 223 L C 2.713 179.526 176.870 -0.095 0.000 1.083 223 L CA 1.136 55.943 54.840 -0.056 0.000 0.752 223 L CB -0.969 41.079 42.059 -0.019 0.000 0.899 223 L HN 0.431 nan 8.230 nan 0.000 0.433 224 G N -1.027 107.682 108.800 -0.152 0.000 2.418 224 G HA2 -0.230 3.731 3.960 0.001 0.000 0.217 224 G HA3 -0.230 3.731 3.960 0.001 0.000 0.217 224 G C 1.610 176.342 174.900 -0.281 0.000 1.158 224 G CA 0.871 45.833 45.100 -0.231 0.000 0.771 224 G HN 0.401 nan 8.290 nan 0.000 0.545 225 C N 0.357 119.447 119.300 -0.350 0.000 2.429 225 C HA 0.035 4.496 4.460 0.001 0.000 0.277 225 C C 2.836 177.735 174.990 -0.152 0.000 1.262 225 C CA 0.487 59.330 59.018 -0.293 0.000 1.733 225 C CB -0.990 26.601 27.740 -0.248 0.000 2.010 225 C HN 0.476 nan 8.230 nan 0.000 0.483 226 I N 0.431 120.920 120.570 -0.135 0.000 2.179 226 I HA -0.203 3.968 4.170 0.001 0.000 0.242 226 I C 2.479 178.547 176.117 -0.081 0.000 1.088 226 I CA 1.263 62.495 61.300 -0.114 0.000 1.357 226 I CB -0.546 37.389 38.000 -0.109 0.000 1.051 226 I HN 0.255 nan 8.210 nan 0.000 0.409 227 L N 0.050 121.228 121.223 -0.074 0.000 2.083 227 L HA -0.265 4.076 4.340 0.001 0.000 0.209 227 L C 2.440 179.253 176.870 -0.096 0.000 1.083 227 L CA 1.841 56.631 54.840 -0.083 0.000 0.752 227 L CB -0.929 41.048 42.059 -0.136 0.000 0.899 227 L HN 0.254 nan 8.230 nan 0.000 0.433 228 Y N 0.054 120.225 120.300 -0.216 0.000 2.114 228 Y HA -0.286 4.264 4.550 0.001 0.000 0.284 228 Y C 2.393 178.199 175.900 -0.156 0.000 1.143 228 Y CA 2.534 60.507 58.100 -0.210 0.000 1.135 228 Y CB -0.476 37.814 38.460 -0.283 0.000 0.980 228 Y HN 0.230 nan 8.280 nan 0.000 0.499 229 T N 1.282 115.895 114.554 0.098 0.000 2.788 229 T HA -0.193 4.158 4.350 0.001 0.000 0.268 229 T C 1.935 176.615 174.700 -0.035 0.000 1.044 229 T CA 1.703 63.804 62.100 0.002 0.000 1.139 229 T CB -0.496 68.267 68.868 -0.174 0.000 0.867 229 T HN 0.307 nan 8.240 nan 0.000 0.454 230 L N 0.069 121.267 121.223 -0.042 0.000 2.027 230 L HA 0.020 4.361 4.340 0.001 0.000 0.206 230 L C 2.447 179.328 176.870 0.019 0.000 1.074 230 L CA 1.159 56.011 54.840 0.021 0.000 0.745 230 L CB -0.447 41.637 42.059 0.042 0.000 0.898 230 L HN 0.234 nan 8.230 nan 0.000 0.433 231 L N -1.423 119.764 121.223 -0.060 0.000 2.179 231 L HA -0.090 4.251 4.340 0.001 0.000 0.208 231 L C 2.223 179.016 176.870 -0.129 0.000 1.096 231 L CA 0.378 55.167 54.840 -0.085 0.000 0.779 231 L CB -0.058 41.916 42.059 -0.141 0.000 0.922 231 L HN 0.056 nan 8.230 nan 0.000 0.443 232 V N -1.040 118.744 119.914 -0.216 0.000 2.575 232 V HA 0.196 4.317 4.120 0.001 0.000 0.242 232 V C 1.703 177.764 176.094 -0.056 0.000 1.045 232 V CA 1.376 63.541 62.300 -0.225 0.000 1.065 232 V CB 0.149 31.657 31.823 -0.526 0.000 0.717 232 V HN 0.606 nan 8.190 nan 0.000 0.467 233 G N 0.826 109.646 108.800 0.033 0.000 2.231 233 G HA2 -0.169 3.792 3.960 0.001 0.000 0.206 233 G HA3 -0.169 3.792 3.960 0.001 0.000 0.206 233 G C 0.192 175.256 174.900 0.274 0.000 0.996 233 G CA 0.133 45.313 45.100 0.133 0.000 0.645 233 G HN 0.676 nan 8.290 nan 0.000 0.498 234 K N -0.161 120.360 120.400 0.200 0.000 2.502 234 K HA 0.689 5.010 4.320 0.001 0.000 0.257 234 K C -3.470 173.239 176.600 0.181 0.000 0.938 234 K CA -2.311 54.096 56.287 0.199 0.000 0.819 234 K CB 2.936 35.519 32.500 0.139 0.000 1.333 234 K HN -0.028 nan 8.250 nan 0.000 0.434 235 P HA 0.040 nan 4.420 nan 0.000 0.269 235 P C -1.951 175.257 177.300 -0.154 0.000 1.209 235 P CA -1.131 61.954 63.100 -0.024 0.000 0.776 235 P CB 0.207 31.885 31.700 -0.036 0.000 0.876 236 P HA -0.049 nan 4.420 nan 0.000 0.223 236 P C 0.245 176.997 177.300 -0.914 0.000 1.151 236 P CA 1.509 63.882 63.100 -1.212 0.000 0.787 236 P CB 0.008 30.544 31.700 -1.940 0.000 0.788 237 F N -0.861 118.976 119.950 -0.188 0.000 2.729 237 F HA 0.303 4.830 4.527 0.001 0.000 0.315 237 F C 0.985 176.757 175.800 -0.046 0.000 1.102 237 F CA -0.826 57.132 58.000 -0.070 0.000 1.204 237 F CB 0.030 39.022 39.000 -0.013 0.000 1.052 237 F HN -0.180 nan 8.300 nan 0.000 0.551 238 E N 1.713 121.950 120.200 0.062 0.000 2.376 238 E HA 0.297 4.647 4.350 0.001 0.000 0.266 238 E C -0.494 176.124 176.600 0.030 0.000 1.009 238 E CA 0.425 56.849 56.400 0.040 0.000 0.902 238 E CB 0.707 30.422 29.700 0.024 0.000 0.972 238 E HN 0.103 nan 8.360 nan 0.000 0.439 239 T N 1.621 116.184 114.554 0.015 0.000 2.864 239 T HA 0.084 4.435 4.350 0.001 0.000 0.299 239 T C 0.927 175.622 174.700 -0.009 0.000 1.166 239 T CA -0.375 61.729 62.100 0.007 0.000 1.007 239 T CB 1.436 70.310 68.868 0.009 0.000 1.219 239 T HN 0.484 nan 8.240 nan 0.000 0.506 240 S N -0.798 114.898 115.700 -0.006 0.000 2.447 240 S HA -0.041 4.429 4.470 0.001 0.000 0.233 240 S C 1.041 175.628 174.600 -0.022 0.000 1.006 240 S CA -0.012 58.182 58.200 -0.010 0.000 0.957 240 S CB -0.479 62.719 63.200 -0.003 0.000 0.773 240 S HN 0.797 nan 8.310 nan 0.000 0.507 241 C N 1.188 120.471 119.300 -0.028 0.000 2.341 241 C HA 0.582 5.042 4.460 0.001 0.000 0.338 241 C C 1.624 176.562 174.990 -0.088 0.000 1.257 241 C CA -1.063 57.930 59.018 -0.042 0.000 1.883 241 C CB -0.050 27.675 27.740 -0.025 0.000 2.334 241 C HN 0.668 nan 8.230 nan 0.000 0.524 242 L N 4.289 125.440 121.223 -0.120 0.000 2.156 242 L HA 0.041 4.381 4.340 0.001 0.000 0.208 242 L C 2.766 179.441 176.870 -0.325 0.000 1.095 242 L CA 1.852 56.539 54.840 -0.255 0.000 0.770 242 L CB -0.317 41.615 42.059 -0.212 0.000 0.914 242 L HN 0.972 nan 8.230 nan 0.000 0.439 243 K N -0.255 120.071 120.400 -0.122 0.000 2.097 243 K HA -0.232 4.088 4.320 0.001 0.000 0.205 243 K C 1.828 178.424 176.600 -0.007 0.000 1.050 243 K CA 1.671 57.949 56.287 -0.016 0.000 0.938 243 K CB -0.699 31.816 32.500 0.026 0.000 0.718 243 K HN 0.340 nan 8.250 nan 0.000 0.442 244 E N 0.498 120.682 120.200 -0.027 0.000 2.150 244 E HA -0.087 4.263 4.350 0.001 0.000 0.193 244 E C 2.154 178.759 176.600 0.008 0.000 0.985 244 E CA 1.906 58.307 56.400 0.003 0.000 0.814 244 E CB -0.495 29.208 29.700 0.005 0.000 0.752 244 E HN 0.543 nan 8.360 nan 0.000 0.466 245 T N -0.343 114.173 114.554 -0.062 0.000 2.708 245 T HA -0.146 4.205 4.350 0.001 0.000 0.266 245 T C 1.471 176.168 174.700 -0.005 0.000 1.037 245 T CA 1.574 63.642 62.100 -0.053 0.000 1.146 245 T CB -0.551 68.213 68.868 -0.172 0.000 0.865 245 T HN 0.339 nan 8.240 nan 0.000 0.435 246 Y N 0.667 120.957 120.300 -0.017 0.000 2.224 246 Y HA -0.037 4.513 4.550 0.001 0.000 0.289 246 Y C 2.337 178.199 175.900 -0.063 0.000 1.146 246 Y CA 0.268 58.332 58.100 -0.061 0.000 1.182 246 Y CB -0.382 38.046 38.460 -0.053 0.000 0.983 246 Y HN 0.160 nan 8.280 nan 0.000 0.524 247 I N -0.060 120.587 120.570 0.129 0.000 2.226 247 I HA -0.308 3.862 4.170 0.001 0.000 0.245 247 I C 2.357 178.515 176.117 0.068 0.000 1.100 247 I CA 1.348 62.693 61.300 0.075 0.000 1.374 247 I CB -0.356 37.682 38.000 0.063 0.000 1.057 247 I HN 0.134 nan 8.210 nan 0.000 0.413 248 R N 0.548 121.108 120.500 0.099 0.000 2.096 248 R HA -0.111 4.229 4.340 0.001 0.000 0.235 248 R C 2.307 178.668 176.300 0.101 0.000 1.127 248 R CA 1.352 57.560 56.100 0.180 0.000 0.968 248 R CB -0.327 30.170 30.300 0.328 0.000 0.861 248 R HN 0.364 nan 8.270 nan 0.000 0.440 249 I N 0.423 120.901 120.570 -0.153 0.000 2.202 249 I HA -0.299 3.872 4.170 0.001 0.000 0.242 249 I C 2.478 178.495 176.117 -0.167 0.000 1.091 249 I CA 1.260 62.323 61.300 -0.395 0.000 1.368 249 I CB -0.257 37.513 38.000 -0.383 0.000 1.058 249 I HN -0.055 nan 8.210 nan 0.000 0.410 250 K N 0.762 121.102 120.400 -0.099 0.000 2.063 250 K HA -0.199 4.122 4.320 0.001 0.000 0.208 250 K C 2.310 178.900 176.600 -0.017 0.000 1.048 250 K CA 1.862 58.104 56.287 -0.076 0.000 0.928 250 K CB -1.046 31.424 32.500 -0.050 0.000 0.713 250 K HN 0.626 nan 8.250 nan 0.000 0.442 251 K N 0.343 120.763 120.400 0.032 0.000 2.404 251 K HA 0.123 4.443 4.320 0.001 0.000 0.194 251 K C 0.671 177.342 176.600 0.119 0.000 1.023 251 K CA 0.605 56.928 56.287 0.061 0.000 1.094 251 K CB -0.844 31.690 32.500 0.057 0.000 0.841 251 K HN 0.558 nan 8.250 nan 0.000 0.523 252 N N 0.955 119.771 118.700 0.193 0.000 2.740 252 N HA -0.150 4.591 4.740 0.001 0.000 0.248 252 N C -1.362 174.397 175.510 0.414 0.000 1.062 252 N CA 0.601 53.884 53.050 0.389 0.000 0.704 252 N CB -0.812 37.859 38.487 0.306 0.000 0.968 252 N HN 0.783 nan 8.380 nan 0.000 0.547 253 E N 1.117 121.575 120.200 0.430 0.000 1.963 253 E HA 0.188 4.538 4.350 0.001 0.000 0.274 253 E C -0.664 176.120 176.600 0.308 0.000 1.061 253 E CA -0.261 56.293 56.400 0.257 0.000 0.847 253 E CB 0.264 30.068 29.700 0.173 0.000 1.083 253 E HN 0.407 nan 8.360 nan 0.000 0.402 254 Y N -1.056 119.229 120.300 -0.024 0.000 2.625 254 Y HA 0.620 5.171 4.550 0.001 0.000 0.338 254 Y C -0.825 174.971 175.900 -0.172 0.000 1.123 254 Y CA -1.361 56.551 58.100 -0.315 0.000 1.046 254 Y CB 1.609 39.587 38.460 -0.803 0.000 1.299 254 Y HN 0.088 nan 8.280 nan 0.000 0.464 255 S N 1.769 117.438 115.700 -0.052 0.000 2.779 255 S HA 0.543 5.013 4.470 0.001 0.000 0.293 255 S C -1.584 173.125 174.600 0.182 0.000 1.150 255 S CA -0.629 57.553 58.200 -0.030 0.000 1.057 255 S CB 0.602 63.770 63.200 -0.054 0.000 1.021 255 S HN 0.681 nan 8.310 nan 0.000 0.485 256 V N 7.329 127.383 119.914 0.233 0.000 2.446 256 V HA 0.244 4.364 4.120 0.001 0.000 0.276 256 V C -1.828 174.274 176.094 0.012 0.000 1.030 256 V CA -1.204 61.219 62.300 0.205 0.000 1.033 256 V CB -0.024 31.899 31.823 0.165 0.000 0.993 256 V HN 0.692 nan 8.190 nan 0.000 0.477 257 P HA 0.203 nan 4.420 nan 0.000 0.269 257 P C 1.035 178.237 177.300 -0.163 0.000 1.217 257 P CA -0.034 62.989 63.100 -0.129 0.000 0.783 257 P CB 0.491 32.111 31.700 -0.134 0.000 0.898 258 R N 0.900 121.244 120.500 -0.260 0.000 2.237 258 R HA -0.144 4.196 4.340 0.001 0.000 0.219 258 R C 1.840 178.058 176.300 -0.138 0.000 1.080 258 R CA 1.940 57.918 56.100 -0.204 0.000 0.995 258 R CB -2.118 28.053 30.300 -0.215 0.000 0.875 258 R HN 0.736 nan 8.270 nan 0.000 0.462 259 H N -0.445 118.601 119.070 -0.040 0.000 2.495 259 H HA 0.178 4.735 4.556 0.001 0.000 0.287 259 H C 0.402 175.702 175.328 -0.047 0.000 1.033 259 H CA -0.145 55.879 56.048 -0.040 0.000 1.307 259 H CB 0.262 29.998 29.762 -0.043 0.000 1.401 259 H HN 0.228 nan 8.280 nan 0.000 0.555 260 I N 2.433 123.017 120.570 0.024 0.000 2.556 260 I HA -0.102 4.068 4.170 0.001 0.000 0.284 260 I C 0.687 176.798 176.117 -0.009 0.000 1.114 260 I CA -0.430 60.856 61.300 -0.024 0.000 1.418 260 I CB -0.076 37.863 38.000 -0.102 0.000 1.394 260 I HN 0.277 nan 8.210 nan 0.000 0.552 261 N N 10.139 128.843 118.700 0.006 0.000 2.365 261 N HA -0.025 4.715 4.740 0.001 0.000 0.265 261 N C -1.527 173.989 175.510 0.009 0.000 1.288 261 N CA -0.775 52.288 53.050 0.022 0.000 0.869 261 N CB 0.642 39.163 38.487 0.056 0.000 1.071 261 N HN 0.309 nan 8.380 nan 0.000 0.480 262 P HA -0.229 nan 4.420 nan 0.000 0.216 262 P C 1.258 178.566 177.300 0.014 0.000 1.154 262 P CA 1.100 64.205 63.100 0.008 0.000 0.865 262 P CB 0.121 31.830 31.700 0.014 0.000 0.789 263 V N 0.509 120.445 119.914 0.037 0.000 2.343 263 V HA -0.232 3.888 4.120 0.001 0.000 0.247 263 V C 2.762 178.875 176.094 0.032 0.000 1.051 263 V CA 2.315 64.652 62.300 0.062 0.000 1.036 263 V CB -1.776 30.110 31.823 0.105 0.000 0.654 263 V HN 0.132 nan 8.190 nan 0.000 0.451 264 A N -0.937 121.876 122.820 -0.010 0.000 1.929 264 A HA -0.168 4.153 4.320 0.001 0.000 0.216 264 A C 2.523 179.973 177.584 -0.224 0.000 1.176 264 A CA 1.838 53.709 52.037 -0.277 0.000 0.628 264 A CB -0.638 18.174 19.000 -0.314 0.000 0.816 264 A HN 0.449 nan 8.150 nan 0.000 0.444 265 S N -0.297 115.339 115.700 -0.106 0.000 2.368 265 S HA -0.050 4.421 4.470 0.001 0.000 0.225 265 S C 2.181 176.767 174.600 -0.024 0.000 1.030 265 S CA 1.514 59.678 58.200 -0.059 0.000 0.999 265 S CB -0.421 62.761 63.200 -0.029 0.000 0.844 265 S HN 0.770 nan 8.310 nan 0.000 0.459 266 A N 1.149 123.961 122.820 -0.014 0.000 1.902 266 A HA -0.007 4.313 4.320 0.001 0.000 0.217 266 A C 2.121 179.713 177.584 0.014 0.000 1.181 266 A CA 1.613 53.660 52.037 0.017 0.000 0.623 266 A CB -0.820 18.197 19.000 0.029 0.000 0.818 266 A HN 0.551 nan 8.150 nan 0.000 0.443 267 L N -0.060 121.144 121.223 -0.032 0.000 2.056 267 L HA -0.067 4.274 4.340 0.001 0.000 0.207 267 L C 2.208 179.046 176.870 -0.054 0.000 1.078 267 L CA 1.640 56.457 54.840 -0.039 0.000 0.749 267 L CB -0.458 41.537 42.059 -0.106 0.000 0.901 267 L HN 0.428 nan 8.230 nan 0.000 0.433 268 I N -0.648 119.861 120.570 -0.102 0.000 2.163 268 I HA -0.323 3.847 4.170 0.001 0.000 0.243 268 I C 2.603 178.685 176.117 -0.057 0.000 1.085 268 I CA 1.367 62.605 61.300 -0.103 0.000 1.347 268 I CB -0.360 37.590 38.000 -0.083 0.000 1.044 268 I HN 0.233 nan 8.210 nan 0.000 0.408 269 R N 0.262 120.787 120.500 0.042 0.000 2.120 269 R HA -0.115 4.225 4.340 0.001 0.000 0.234 269 R C 2.418 178.801 176.300 0.137 0.000 1.123 269 R CA 1.094 57.276 56.100 0.135 0.000 0.975 269 R CB -0.262 30.125 30.300 0.144 0.000 0.866 269 R HN 0.402 nan 8.270 nan 0.000 0.446 270 R N 0.043 120.621 120.500 0.129 0.000 2.075 270 R HA 0.051 4.391 4.340 0.001 0.000 0.226 270 R C 2.290 178.693 176.300 0.172 0.000 1.114 270 R CA 1.102 57.318 56.100 0.194 0.000 0.972 270 R CB -0.106 30.278 30.300 0.139 0.000 0.869 270 R HN 0.193 nan 8.270 nan 0.000 0.437 271 M N 0.453 120.100 119.600 0.078 0.000 2.159 271 M HA -0.118 4.363 4.480 0.001 0.000 0.263 271 M C 1.253 177.583 176.300 0.049 0.000 1.063 271 M CA 1.443 56.773 55.300 0.050 0.000 1.110 271 M CB 0.048 32.630 32.600 -0.030 0.000 1.374 271 M HN 0.074 nan 8.290 nan 0.000 0.411 272 L N -0.581 120.609 121.223 -0.054 0.000 2.912 272 L HA 0.153 4.494 4.340 0.001 0.000 0.240 272 L C 0.425 177.456 176.870 0.268 0.000 1.262 272 L CA -0.488 54.247 54.840 -0.176 0.000 1.058 272 L CB -0.597 41.014 42.059 -0.745 0.000 1.383 272 L HN 0.185 nan 8.230 nan 0.000 0.512 273 H N 0.619 119.849 119.070 0.267 0.000 2.815 273 H HA 0.082 4.638 4.556 0.001 0.000 0.350 273 H C 0.965 176.485 175.328 0.320 0.000 1.080 273 H CA 0.556 56.765 56.048 0.269 0.000 1.433 273 H CB 1.722 31.591 29.762 0.177 0.000 1.432 273 H HN 0.305 nan 8.280 nan 0.000 0.592 274 A N 3.929 126.955 122.820 0.344 0.000 1.933 274 A HA -0.153 4.167 4.320 0.001 0.000 0.218 274 A C 0.899 178.635 177.584 0.253 0.000 1.175 274 A CA 1.331 53.530 52.037 0.270 0.000 0.628 274 A CB -0.129 18.970 19.000 0.165 0.000 0.814 274 A HN 0.709 nan 8.150 nan 0.000 0.444 275 D N -1.153 119.494 120.400 0.412 0.000 2.313 275 D HA 0.359 5.000 4.640 0.001 0.000 0.239 275 D C -1.892 174.479 176.300 0.118 0.000 1.142 275 D CA -2.338 51.771 54.000 0.182 0.000 0.847 275 D CB 1.228 42.085 40.800 0.095 0.000 1.082 275 D HN -0.028 nan 8.370 nan 0.000 0.480 276 P HA -0.090 nan 4.420 nan 0.000 0.219 276 P C 0.936 178.269 177.300 0.055 0.000 1.146 276 P CA 1.018 64.163 63.100 0.075 0.000 0.808 276 P CB 0.307 32.030 31.700 0.038 0.000 0.779 277 T N -0.905 113.660 114.554 0.018 0.000 2.985 277 T HA 0.052 4.402 4.350 0.001 0.000 0.266 277 T C 1.512 176.191 174.700 -0.036 0.000 1.076 277 T CA 0.750 62.850 62.100 0.000 0.000 1.135 277 T CB -0.502 68.362 68.868 -0.007 0.000 0.890 277 T HN 0.114 nan 8.240 nan 0.000 0.480 278 L N 0.209 121.364 121.223 -0.113 0.000 2.558 278 L HA 0.192 4.532 4.340 0.001 0.000 0.225 278 L C 1.005 177.802 176.870 -0.121 0.000 1.128 278 L CA 0.118 54.820 54.840 -0.229 0.000 0.868 278 L CB -0.096 41.576 42.059 -0.645 0.000 1.006 278 L HN 0.037 nan 8.230 nan 0.000 0.454 279 R N 0.833 121.337 120.500 0.006 0.000 2.543 279 R HA 0.184 4.524 4.340 0.001 0.000 0.277 279 R C -2.164 174.180 176.300 0.074 0.000 1.074 279 R CA -1.710 54.447 56.100 0.096 0.000 1.076 279 R CB 0.001 30.398 30.300 0.160 0.000 0.993 279 R HN -0.130 nan 8.270 nan 0.000 0.459 280 P HA -0.012 nan 4.420 nan 0.000 0.271 280 P C -0.484 176.858 177.300 0.071 0.000 1.218 280 P CA -0.234 62.906 63.100 0.066 0.000 0.780 280 P CB 0.873 32.615 31.700 0.071 0.000 0.901 281 S N 1.050 116.781 115.700 0.052 0.000 2.600 281 S HA 0.047 4.517 4.470 0.001 0.000 0.265 281 S C 1.296 175.914 174.600 0.030 0.000 1.325 281 S CA -0.539 57.691 58.200 0.050 0.000 1.002 281 S CB 0.501 63.714 63.200 0.021 0.000 0.921 281 S HN 0.272 nan 8.310 nan 0.000 0.554 282 V N 1.683 121.609 119.914 0.021 0.000 2.469 282 V HA -0.117 4.004 4.120 0.001 0.000 0.251 282 V C 2.592 178.649 176.094 -0.061 0.000 1.064 282 V CA 2.432 64.706 62.300 -0.043 0.000 1.066 282 V CB -1.382 30.366 31.823 -0.125 0.000 0.667 282 V HN 1.025 nan 8.190 nan 0.000 0.461 283 A N 0.470 123.263 122.820 -0.045 0.000 1.930 283 A HA -0.179 4.141 4.320 0.001 0.000 0.217 283 A C 2.036 179.597 177.584 -0.039 0.000 1.175 283 A CA 1.523 53.531 52.037 -0.048 0.000 0.627 283 A CB -0.398 18.579 19.000 -0.038 0.000 0.815 283 A HN 0.830 nan 8.150 nan 0.000 0.443 284 E N -0.683 119.508 120.200 -0.015 0.000 2.489 284 E HA 0.070 4.420 4.350 0.001 0.000 0.193 284 E C 1.256 177.867 176.600 0.019 0.000 1.057 284 E CA -0.077 56.325 56.400 0.005 0.000 0.866 284 E CB -0.123 29.590 29.700 0.021 0.000 0.916 284 E HN 0.339 nan 8.360 nan 0.000 0.500 285 L N 0.906 122.125 121.223 -0.006 0.000 2.005 285 L HA -0.126 4.215 4.340 0.001 0.000 0.207 285 L C 2.161 178.967 176.870 -0.107 0.000 1.072 285 L CA 1.243 56.087 54.840 0.006 0.000 0.744 285 L CB -0.627 41.413 42.059 -0.031 0.000 0.895 285 L HN 0.249 nan 8.230 nan 0.000 0.433 286 L N -0.551 120.517 121.223 -0.258 0.000 2.127 286 L HA -0.160 4.181 4.340 0.001 0.000 0.211 286 L C 2.209 178.983 176.870 -0.159 0.000 1.089 286 L CA 2.132 56.726 54.840 -0.411 0.000 0.757 286 L CB -2.074 39.809 42.059 -0.292 0.000 0.899 286 L HN 0.499 nan 8.230 nan 0.000 0.434 287 T N -4.377 110.156 114.554 -0.034 0.000 3.144 287 T HA 0.047 4.397 4.350 0.001 0.000 0.249 287 T C 0.545 175.308 174.700 0.105 0.000 1.089 287 T CA -0.499 61.620 62.100 0.033 0.000 0.989 287 T CB -0.206 68.671 68.868 0.015 0.000 0.992 287 T HN 0.112 nan 8.240 nan 0.000 0.540 288 D N 1.374 121.891 120.400 0.194 0.000 2.362 288 D HA 0.089 4.729 4.640 0.001 0.000 0.242 288 D C 1.294 177.741 176.300 0.246 0.000 1.132 288 D CA -0.218 53.927 54.000 0.242 0.000 0.907 288 D CB 0.850 41.852 40.800 0.337 0.000 1.195 288 D HN 0.229 nan 8.370 nan 0.000 0.429 289 E N 2.005 122.308 120.200 0.173 0.000 2.097 289 E HA -0.256 4.094 4.350 0.001 0.000 0.196 289 E C 1.652 178.325 176.600 0.122 0.000 1.000 289 E CA 0.855 57.331 56.400 0.126 0.000 0.804 289 E CB -0.171 29.587 29.700 0.098 0.000 0.740 289 E HN 0.654 nan 8.360 nan 0.000 0.454 290 F N 0.154 120.093 119.950 -0.018 0.000 2.154 290 F HA -0.212 4.316 4.527 0.001 0.000 0.301 290 F C 1.366 177.006 175.800 -0.267 0.000 1.087 290 F CA 1.428 59.319 58.000 -0.181 0.000 1.274 290 F CB -0.256 38.554 39.000 -0.317 0.000 1.009 290 F HN 0.007 nan 8.300 nan 0.000 0.485 291 F N -0.200 119.684 119.950 -0.109 0.000 2.797 291 F HA 0.090 4.618 4.527 0.001 0.000 0.302 291 F C 1.913 177.618 175.800 -0.157 0.000 1.130 291 F CA 0.914 58.791 58.000 -0.206 0.000 1.387 291 F CB -0.457 38.506 39.000 -0.061 0.000 1.107 291 F HN 0.092 nan 8.300 nan 0.000 0.577 292 T N -5.942 108.614 114.554 0.005 0.000 2.993 292 T HA 0.032 4.383 4.350 0.001 0.000 0.260 292 T C 1.843 176.528 174.700 -0.025 0.000 0.939 292 T CA 0.527 62.630 62.100 0.005 0.000 0.886 292 T CB -0.446 68.447 68.868 0.042 0.000 1.209 292 T HN 0.107 nan 8.240 nan 0.000 0.518 293 S N 1.113 116.780 115.700 -0.056 0.000 2.414 293 S HA 0.442 4.913 4.470 0.001 0.000 0.227 293 S C 1.241 175.814 174.600 -0.044 0.000 1.022 293 S CA 0.405 58.584 58.200 -0.036 0.000 0.958 293 S CB -0.411 62.777 63.200 -0.019 0.000 0.797 293 S HN 0.819 nan 8.310 nan 0.000 0.493 294 G N -0.560 108.184 108.800 -0.092 0.000 3.105 294 G HA2 0.499 4.459 3.960 0.001 0.000 0.277 294 G HA3 0.499 4.459 3.960 0.001 0.000 0.277 294 G C -1.527 173.364 174.900 -0.015 0.000 1.375 294 G CA -1.104 43.968 45.100 -0.048 0.000 0.962 294 G HN 0.193 nan 8.290 nan 0.000 0.541 295 Y N 1.119 121.361 120.300 -0.096 0.000 2.650 295 Y HA 0.408 4.958 4.550 0.001 0.000 0.331 295 Y C 0.355 176.200 175.900 -0.092 0.000 1.165 295 Y CA -0.531 57.523 58.100 -0.078 0.000 1.473 295 Y CB 0.420 38.843 38.460 -0.062 0.000 1.224 295 Y HN 0.531 nan 8.280 nan 0.000 0.533 296 A N 9.771 132.242 122.820 -0.582 0.000 2.399 296 A HA 0.468 4.789 4.320 0.001 0.000 0.327 296 A C -2.631 174.513 177.584 -0.732 0.000 1.367 296 A CA -1.681 50.044 52.037 -0.521 0.000 0.842 296 A CB -0.261 18.600 19.000 -0.233 0.000 1.142 296 A HN 0.617 nan 8.150 nan 0.000 0.495 297 P HA 0.149 nan 4.420 nan 0.000 0.271 297 P C 0.519 177.734 177.300 -0.142 0.000 1.216 297 P CA -0.058 62.722 63.100 -0.534 0.000 0.771 297 P CB 0.832 32.319 31.700 -0.355 0.000 0.864 298 M N 1.254 120.817 119.600 -0.061 0.000 2.447 298 M HA 0.025 4.505 4.480 0.001 0.000 0.264 298 M C 0.840 177.228 176.300 0.147 0.000 1.095 298 M CA 1.227 56.564 55.300 0.061 0.000 1.125 298 M CB 0.057 32.676 32.600 0.030 0.000 1.389 298 M HN 0.215 nan 8.290 nan 0.000 0.459 299 R N 0.195 120.691 120.500 -0.005 0.000 2.771 299 R HA 0.680 5.020 4.340 0.001 0.000 0.274 299 R C -1.342 174.731 176.300 -0.378 0.000 0.987 299 R CA -0.542 55.501 56.100 -0.095 0.000 0.908 299 R CB 1.935 32.219 30.300 -0.026 0.000 1.213 299 R HN 0.120 nan 8.270 nan 0.000 0.468 300 L N 3.085 124.000 121.223 -0.514 0.000 2.385 300 L HA 0.502 4.842 4.340 0.001 0.000 0.273 300 L C -2.085 174.662 176.870 -0.205 0.000 0.990 300 L CA -1.957 52.599 54.840 -0.474 0.000 0.821 300 L CB 2.636 44.209 42.059 -0.810 0.000 1.279 300 L HN 0.314 nan 8.230 nan 0.000 0.412 301 P HA 0.125 nan 4.420 nan 0.000 0.276 301 P C 0.566 177.854 177.300 -0.020 0.000 1.244 301 P CA -0.378 62.691 63.100 -0.052 0.000 0.801 301 P CB 0.786 32.463 31.700 -0.038 0.000 1.006 302 T N -3.087 111.471 114.554 0.006 0.000 3.051 302 T HA -0.122 4.228 4.350 0.001 0.000 0.269 302 T C 1.617 176.334 174.700 0.028 0.000 1.127 302 T CA 1.187 63.304 62.100 0.029 0.000 1.107 302 T CB -1.082 67.804 68.868 0.029 0.000 0.898 302 T HN 0.488 nan 8.240 nan 0.000 0.517 303 S N 0.545 116.253 115.700 0.014 0.000 2.442 303 S HA -0.113 4.358 4.470 0.001 0.000 0.236 303 S C 2.026 176.640 174.600 0.024 0.000 1.007 303 S CA 0.628 58.837 58.200 0.014 0.000 0.965 303 S CB -1.377 61.825 63.200 0.003 0.000 0.773 303 S HN 0.663 nan 8.310 nan 0.000 0.504 304 C N 1.336 120.657 119.300 0.035 0.000 2.449 304 C HA 0.219 4.679 4.460 0.001 0.000 0.283 304 C C 2.387 177.431 174.990 0.090 0.000 1.453 304 C CA 0.127 59.186 59.018 0.068 0.000 1.779 304 C CB -1.805 25.989 27.740 0.089 0.000 1.779 304 C HN 0.610 nan 8.230 nan 0.000 0.546 305 L N 0.892 122.157 121.223 0.070 0.000 2.217 305 L HA -0.086 4.255 4.340 0.001 0.000 0.211 305 L C 2.633 179.521 176.870 0.029 0.000 1.107 305 L CA 2.015 56.886 54.840 0.052 0.000 0.783 305 L CB -0.488 41.598 42.059 0.045 0.000 0.919 305 L HN 0.575 nan 8.230 nan 0.000 0.442 306 T N -4.476 110.093 114.554 0.024 0.000 3.028 306 T HA 0.232 4.582 4.350 0.001 0.000 0.250 306 T C 0.332 175.037 174.700 0.008 0.000 0.979 306 T CA 0.352 62.459 62.100 0.011 0.000 1.004 306 T CB 0.142 69.015 68.868 0.008 0.000 1.120 306 T HN 0.018 nan 8.240 nan 0.000 0.482 307 V N -0.552 119.370 119.914 0.013 0.000 2.962 307 V HA 0.788 4.908 4.120 0.001 0.000 0.313 307 V C -3.204 172.899 176.094 0.015 0.000 1.099 307 V CA -3.074 59.231 62.300 0.008 0.000 0.971 307 V CB 2.062 33.887 31.823 0.002 0.000 1.028 307 V HN 0.014 nan 8.190 nan 0.000 0.430 308 P HA 0.298 nan 4.420 nan 0.000 0.268 308 P C -2.384 174.919 177.300 0.005 0.000 1.205 308 P CA -0.433 62.675 63.100 0.014 0.000 0.771 308 P CB -0.216 31.489 31.700 0.008 0.000 0.858 309 P HA 0.000 nan 4.420 nan 0.000 0.216 309 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 309 P CB 0.000 31.691 31.700 -0.016 0.000 0.726