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 3mg2_1_B DATA FIRST_RESID 4 DATA SEQUENCE TIDSARGIFP NTLAADVVPA TIARFSQLNA EDQLALIWFA SLEMGKTLTI DATA SEQUENCE AAPGAASMQL AENALKEIQA MGPLQQTQAM CDLANRADTP LCRTYASWSP DATA SEQUENCE NIKLGFWYRL GELMEQGFVA PIPAGYQLSA NANAVLATIQ GLESGQQITV DATA SEQUENCE LRNAVVDMGF XXXXXXXRIA EPVVPPQDTA SRTKVSIEGV TNATVLNYMD DATA SEQUENCE NLNANDFDTL IELFTSDGAL QPPFQRPIVG KENVLRFFRE ECQNLKLIPE DATA SEQUENCE RGVTEPAEDG FTQIKVTGKV QTPWFGGNVG MNIAWRFLLN PEGKIFFVAI DATA SEQUENCE DLLASPKEL 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.812 174.700 0.187 0.000 1.109 4 T CA 0.000 62.180 62.100 0.133 0.000 1.349 4 T CB 0.000 68.873 68.868 0.008 0.000 0.612 5 I N 1.317 121.939 120.570 0.086 0.000 2.142 5 I HA -0.113 4.058 4.170 0.002 0.000 0.240 5 I C 2.033 177.982 176.117 -0.279 0.000 1.078 5 I CA 1.709 62.903 61.300 -0.177 0.000 1.343 5 I CB -0.653 37.240 38.000 -0.178 0.000 1.046 5 I HN 0.703 nan 8.210 nan 0.000 0.405 6 D N 0.565 120.870 120.400 -0.159 0.000 2.218 6 D HA -0.115 4.526 4.640 0.002 0.000 0.204 6 D C 2.362 178.553 176.300 -0.182 0.000 0.976 6 D CA 1.525 55.428 54.000 -0.161 0.000 0.853 6 D CB -0.007 40.740 40.800 -0.087 0.000 0.939 6 D HN 0.397 nan 8.370 nan 0.000 0.481 7 S N 0.546 116.155 115.700 -0.152 0.000 2.371 7 S HA -0.017 4.454 4.470 0.002 0.000 0.224 7 S C 2.206 176.680 174.600 -0.209 0.000 1.029 7 S CA 0.937 59.051 58.200 -0.143 0.000 0.978 7 S CB -0.310 62.827 63.200 -0.105 0.000 0.833 7 S HN 0.196 nan 8.310 nan 0.000 0.466 8 A N 2.354 125.001 122.820 -0.289 0.000 2.076 8 A HA -0.062 4.259 4.320 0.002 0.000 0.220 8 A C 2.262 179.494 177.584 -0.586 0.000 1.160 8 A CA 1.241 53.033 52.037 -0.410 0.000 0.653 8 A CB -0.724 17.989 19.000 -0.478 0.000 0.801 8 A HN 0.594 nan 8.150 nan 0.000 0.455 9 R N -0.914 119.219 120.500 -0.611 0.000 2.249 9 R HA -0.119 4.222 4.340 0.002 0.000 0.230 9 R C 1.720 177.968 176.300 -0.088 0.000 1.121 9 R CA 0.856 56.762 56.100 -0.323 0.000 0.997 9 R CB -0.324 29.862 30.300 -0.190 0.000 0.867 9 R HN 0.504 nan 8.270 nan 0.000 0.465 10 G N 1.122 109.858 108.800 -0.106 0.000 3.233 10 G HA2 0.129 4.090 3.960 0.002 0.000 0.234 10 G HA3 0.129 4.090 3.960 0.002 0.000 0.234 10 G C 0.631 175.510 174.900 -0.034 0.000 1.137 10 G CA -0.458 44.614 45.100 -0.047 0.000 0.763 10 G HN 0.242 nan 8.290 nan 0.000 0.549 11 I N -2.788 117.769 120.570 -0.022 0.000 2.696 11 I HA 0.492 4.663 4.170 0.002 0.000 0.284 11 I C -0.034 176.107 176.117 0.041 0.000 1.129 11 I CA -0.665 60.580 61.300 -0.091 0.000 1.410 11 I CB 0.117 38.064 38.000 -0.089 0.000 1.399 11 I HN 0.080 nan 8.210 nan 0.000 0.579 12 F N 3.414 123.397 119.950 0.055 0.000 2.667 12 F HA -0.109 4.418 4.527 0.001 0.000 0.250 12 F C -1.456 174.364 175.800 0.033 0.000 1.029 12 F CA 0.189 58.217 58.000 0.048 0.000 0.944 12 F CB -1.661 37.375 39.000 0.059 0.000 0.994 12 F HN 0.558 nan 8.300 nan 0.000 0.842 13 P HA -0.089 nan 4.420 nan 0.000 0.229 13 P C 0.980 178.328 177.300 0.079 0.000 1.160 13 P CA 1.096 64.243 63.100 0.077 0.000 0.777 13 P CB 0.310 32.029 31.700 0.032 0.000 0.814 14 N N -0.424 118.335 118.700 0.099 0.000 2.383 14 N HA 0.014 4.755 4.740 0.002 0.000 0.192 14 N C 0.014 175.567 175.510 0.073 0.000 1.141 14 N CA 0.459 53.555 53.050 0.077 0.000 0.851 14 N CB -0.528 38.004 38.487 0.074 0.000 0.976 14 N HN 0.080 nan 8.380 nan 0.000 0.465 15 T N 1.729 116.334 114.554 0.086 0.000 2.738 15 T HA 0.097 4.448 4.350 0.002 0.000 0.293 15 T C 0.243 174.964 174.700 0.035 0.000 0.913 15 T CA -0.335 61.797 62.100 0.054 0.000 1.103 15 T CB 0.650 69.552 68.868 0.057 0.000 0.880 15 T HN -0.024 nan 8.240 nan 0.000 0.526 16 L N 4.818 126.056 121.223 0.025 0.000 2.295 16 L HA 0.551 4.892 4.340 0.002 0.000 0.288 16 L C 0.385 177.269 176.870 0.024 0.000 1.079 16 L CA -0.158 54.699 54.840 0.028 0.000 0.830 16 L CB -0.463 41.613 42.059 0.028 0.000 1.200 16 L HN 0.722 nan 8.230 nan 0.000 0.438 17 A N 4.313 127.156 122.820 0.037 0.000 2.286 17 A HA 0.732 5.053 4.320 0.002 0.000 0.286 17 A C 0.393 178.063 177.584 0.144 0.000 1.097 17 A CA -0.136 51.933 52.037 0.053 0.000 0.821 17 A CB 0.668 19.676 19.000 0.012 0.000 1.076 17 A HN 0.946 nan 8.150 nan 0.000 0.490 18 A N 1.675 124.634 122.820 0.232 0.000 3.063 18 A HA 0.350 4.671 4.320 0.002 0.000 0.263 18 A C 0.575 178.291 177.584 0.221 0.000 1.736 18 A CA 0.251 52.418 52.037 0.217 0.000 1.408 18 A CB -0.887 18.221 19.000 0.180 0.000 1.108 18 A HN 0.772 nan 8.150 nan 0.000 0.621 19 D N 0.473 120.977 120.400 0.174 0.000 2.378 19 D HA -0.131 4.510 4.640 0.002 0.000 0.227 19 D C 1.198 177.434 176.300 -0.107 0.000 1.012 19 D CA 0.757 54.786 54.000 0.048 0.000 0.905 19 D CB -0.431 40.436 40.800 0.111 0.000 0.895 19 D HN 0.237 nan 8.370 nan 0.000 0.532 20 V N 0.038 119.907 119.914 -0.075 0.000 2.594 20 V HA -0.235 3.886 4.120 0.002 0.000 0.253 20 V C 2.168 178.160 176.094 -0.169 0.000 1.069 20 V CA 1.205 63.451 62.300 -0.090 0.000 1.082 20 V CB -0.165 31.628 31.823 -0.050 0.000 0.680 20 V HN 0.173 nan 8.190 nan 0.000 0.469 21 V N 1.706 121.447 119.914 -0.287 0.000 2.237 21 V HA -0.114 4.007 4.120 0.002 0.000 0.245 21 V C 0.280 176.124 176.094 -0.418 0.000 1.046 21 V CA 2.742 64.810 62.300 -0.387 0.000 1.007 21 V CB -1.865 29.630 31.823 -0.547 0.000 0.638 21 V HN 0.566 nan 8.190 nan 0.000 0.445 22 P HA -0.095 nan 4.420 nan 0.000 0.221 22 P C 1.518 178.711 177.300 -0.179 0.000 1.150 22 P CA 1.938 64.824 63.100 -0.358 0.000 0.800 22 P CB -0.043 31.443 31.700 -0.358 0.000 0.787 23 A N 0.178 122.902 122.820 -0.159 0.000 1.902 23 A HA -0.129 4.191 4.320 0.002 0.000 0.217 23 A C 2.308 179.857 177.584 -0.059 0.000 1.181 23 A CA 2.340 54.328 52.037 -0.082 0.000 0.623 23 A CB -1.883 17.079 19.000 -0.064 0.000 0.818 23 A HN 0.182 nan 8.150 nan 0.000 0.443 24 T N 0.290 114.797 114.554 -0.079 0.000 2.867 24 T HA -0.021 4.329 4.350 0.002 0.000 0.268 24 T C 1.729 176.423 174.700 -0.009 0.000 1.057 24 T CA 1.351 63.426 62.100 -0.042 0.000 1.136 24 T CB -0.383 68.446 68.868 -0.066 0.000 0.874 24 T HN 0.437 nan 8.240 nan 0.000 0.466 25 I N 1.414 121.951 120.570 -0.056 0.000 2.315 25 I HA -0.128 4.042 4.170 0.002 0.000 0.248 25 I C 2.885 179.044 176.117 0.070 0.000 1.117 25 I CA 0.935 62.227 61.300 -0.013 0.000 1.404 25 I CB -0.437 37.517 38.000 -0.076 0.000 1.071 25 I HN 0.182 nan 8.210 nan 0.000 0.419 26 A N 1.027 123.859 122.820 0.019 0.000 1.930 26 A HA -0.168 4.153 4.320 0.002 0.000 0.217 26 A C 2.403 180.009 177.584 0.038 0.000 1.175 26 A CA 1.325 53.377 52.037 0.025 0.000 0.627 26 A CB -0.465 18.534 19.000 -0.002 0.000 0.815 26 A HN 0.304 nan 8.150 nan 0.000 0.443 27 R N -1.869 118.656 120.500 0.042 0.000 2.075 27 R HA -0.069 4.271 4.340 0.002 0.000 0.232 27 R C 1.998 178.333 176.300 0.058 0.000 1.126 27 R CA 1.485 57.607 56.100 0.037 0.000 0.963 27 R CB -0.544 29.776 30.300 0.033 0.000 0.858 27 R HN 0.574 nan 8.270 nan 0.000 0.435 28 F N 1.590 121.515 119.950 -0.043 0.000 2.120 28 F HA -0.232 4.293 4.527 -0.002 0.000 0.300 28 F C 2.057 177.832 175.800 -0.042 0.000 1.095 28 F CA 1.617 59.589 58.000 -0.046 0.000 1.249 28 F CB -0.105 38.861 39.000 -0.057 0.000 0.995 28 F HN -0.128 nan 8.300 nan 0.000 0.480 29 S N -0.109 115.618 115.700 0.045 0.000 2.447 29 S HA -0.154 4.317 4.470 0.002 0.000 0.233 29 S C 1.744 176.276 174.600 -0.114 0.000 1.006 29 S CA 0.782 58.956 58.200 -0.043 0.000 0.957 29 S CB -0.257 62.975 63.200 0.054 0.000 0.773 29 S HN 0.467 nan 8.310 nan 0.000 0.507 30 Q N 0.768 120.512 119.800 -0.092 0.000 2.297 30 Q HA 0.133 4.474 4.340 0.002 0.000 0.204 30 Q C 0.751 176.677 176.000 -0.123 0.000 0.962 30 Q CA 0.347 56.101 55.803 -0.083 0.000 0.879 30 Q CB -0.500 28.207 28.738 -0.051 0.000 0.947 30 Q HN 0.515 nan 8.270 nan 0.000 0.462 31 L N 1.650 122.748 121.223 -0.207 0.000 2.476 31 L HA 0.021 4.362 4.340 0.002 0.000 0.264 31 L C 0.825 177.576 176.870 -0.198 0.000 1.224 31 L CA -0.494 54.211 54.840 -0.225 0.000 0.821 31 L CB -0.063 41.782 42.059 -0.356 0.000 1.101 31 L HN 0.038 nan 8.230 nan 0.000 0.488 32 N N 0.394 119.009 118.700 -0.141 0.000 2.492 32 N HA 0.063 4.804 4.740 0.002 0.000 0.262 32 N C 0.649 176.077 175.510 -0.136 0.000 1.202 32 N CA 0.704 53.692 53.050 -0.102 0.000 0.926 32 N CB 1.513 39.971 38.487 -0.048 0.000 1.078 32 N HN 0.654 nan 8.380 nan 0.000 0.454 33 A N 3.186 125.942 122.820 -0.107 0.000 1.892 33 A HA -0.238 4.082 4.320 0.002 0.000 0.218 33 A C 1.911 179.429 177.584 -0.110 0.000 1.188 33 A CA 2.092 54.065 52.037 -0.107 0.000 0.631 33 A CB -0.802 18.163 19.000 -0.058 0.000 0.822 33 A HN 0.843 nan 8.150 nan 0.000 0.447 34 E N 0.268 120.419 120.200 -0.081 0.000 2.106 34 E HA -0.154 4.196 4.350 0.002 0.000 0.192 34 E C 1.368 177.862 176.600 -0.177 0.000 0.984 34 E CA 1.703 58.032 56.400 -0.119 0.000 0.806 34 E CB -0.420 29.251 29.700 -0.049 0.000 0.750 34 E HN 0.653 nan 8.360 nan 0.000 0.458 35 D N -0.332 120.025 120.400 -0.072 0.000 2.178 35 D HA -0.132 4.509 4.640 0.002 0.000 0.202 35 D C 1.867 178.067 176.300 -0.166 0.000 0.974 35 D CA 0.970 54.937 54.000 -0.054 0.000 0.841 35 D CB 0.053 40.848 40.800 -0.008 0.000 0.953 35 D HN 0.287 nan 8.370 nan 0.000 0.478 36 Q N -0.089 119.569 119.800 -0.238 0.000 2.046 36 Q HA -0.090 4.251 4.340 0.002 0.000 0.200 36 Q C 2.281 178.248 176.000 -0.055 0.000 0.975 36 Q CA 0.818 56.452 55.803 -0.282 0.000 0.836 36 Q CB -0.064 28.377 28.738 -0.495 0.000 0.896 36 Q HN 0.360 nan 8.270 nan 0.000 0.428 37 L N 0.076 121.220 121.223 -0.132 0.000 2.083 37 L HA -0.168 4.173 4.340 0.002 0.000 0.209 37 L C 2.516 179.275 176.870 -0.184 0.000 1.083 37 L CA 0.940 55.696 54.840 -0.139 0.000 0.752 37 L CB -0.637 41.341 42.059 -0.134 0.000 0.899 37 L HN 0.211 nan 8.230 nan 0.000 0.433 38 A N 0.241 122.841 122.820 -0.366 0.000 1.898 38 A HA -0.199 4.122 4.320 0.002 0.000 0.216 38 A C 2.314 179.443 177.584 -0.757 0.000 1.181 38 A CA 1.522 53.167 52.037 -0.653 0.000 0.620 38 A CB -0.700 17.752 19.000 -0.915 0.000 0.819 38 A HN 0.392 nan 8.150 nan 0.000 0.442 39 L N -0.297 120.677 121.223 -0.415 0.000 1.989 39 L HA -0.177 4.164 4.340 0.002 0.000 0.211 39 L C 2.375 179.225 176.870 -0.034 0.000 1.071 39 L CA 1.869 56.595 54.840 -0.191 0.000 0.749 39 L CB -0.283 41.793 42.059 0.029 0.000 0.890 39 L HN 0.434 nan 8.230 nan 0.000 0.431 40 I N -0.976 119.601 120.570 0.011 0.000 2.208 40 I HA -0.356 3.815 4.170 0.002 0.000 0.245 40 I C 2.396 178.540 176.117 0.045 0.000 1.097 40 I CA 1.746 63.041 61.300 -0.008 0.000 1.363 40 I CB -0.624 37.331 38.000 -0.076 0.000 1.051 40 I HN 0.650 nan 8.210 nan 0.000 0.413 41 W N 1.965 123.211 121.300 -0.090 0.000 2.335 41 W HA -0.284 4.376 4.660 0.000 0.000 0.311 41 W C 2.277 178.929 176.519 0.222 0.000 1.213 41 W CA 1.608 58.971 57.345 0.030 0.000 1.274 41 W CB -0.391 29.079 29.460 0.017 0.000 1.148 41 W HN 0.094 nan 8.180 nan 0.000 0.498 42 F N 1.065 121.080 119.950 0.107 0.000 2.134 42 F HA -0.128 4.399 4.527 -0.001 0.000 0.299 42 F C 2.819 178.571 175.800 -0.080 0.000 1.097 42 F CA 1.439 59.450 58.000 0.019 0.000 1.264 42 F CB -1.856 37.210 39.000 0.110 0.000 1.001 42 F HN -0.069 nan 8.300 nan 0.000 0.479 43 A N -0.869 122.036 122.820 0.141 0.000 1.898 43 A HA -0.169 4.152 4.320 0.002 0.000 0.216 43 A C 2.513 180.068 177.584 -0.049 0.000 1.181 43 A CA 1.884 53.939 52.037 0.030 0.000 0.620 43 A CB -1.164 17.838 19.000 0.004 0.000 0.819 43 A HN 0.326 nan 8.150 nan 0.000 0.442 44 S N -0.655 114.986 115.700 -0.098 0.000 2.356 44 S HA -0.124 4.347 4.470 0.002 0.000 0.223 44 S C 1.957 176.422 174.600 -0.224 0.000 1.032 44 S CA 1.420 59.527 58.200 -0.155 0.000 1.005 44 S CB -0.467 62.614 63.200 -0.198 0.000 0.867 44 S HN 0.533 nan 8.310 nan 0.000 0.449 45 L N 0.969 121.979 121.223 -0.355 0.000 2.131 45 L HA -0.094 4.247 4.340 0.002 0.000 0.210 45 L C 2.353 179.110 176.870 -0.188 0.000 1.092 45 L CA 2.024 56.639 54.840 -0.375 0.000 0.759 45 L CB -0.279 41.478 42.059 -0.504 0.000 0.903 45 L HN 0.324 nan 8.230 nan 0.000 0.435 46 E N -0.390 119.736 120.200 -0.123 0.000 2.122 46 E HA -0.147 4.204 4.350 0.002 0.000 0.190 46 E C 2.118 178.685 176.600 -0.056 0.000 0.977 46 E CA 1.176 57.532 56.400 -0.074 0.000 0.820 46 E CB -0.095 29.579 29.700 -0.044 0.000 0.770 46 E HN 0.437 nan 8.360 nan 0.000 0.462 47 M N -0.618 118.949 119.600 -0.055 0.000 2.132 47 M HA -0.006 4.475 4.480 0.002 0.000 0.263 47 M C 2.189 178.482 176.300 -0.011 0.000 1.065 47 M CA 1.521 56.801 55.300 -0.033 0.000 1.122 47 M CB -0.377 32.203 32.600 -0.032 0.000 1.365 47 M HN 0.275 nan 8.290 nan 0.000 0.411 48 G N 0.216 108.999 108.800 -0.030 0.000 2.499 48 G HA2 -0.236 3.724 3.960 0.002 0.000 0.221 48 G HA3 -0.236 3.724 3.960 0.002 0.000 0.221 48 G C 1.505 176.398 174.900 -0.011 0.000 1.109 48 G CA 0.964 46.054 45.100 -0.015 0.000 0.749 48 G HN 0.284 nan 8.290 nan 0.000 0.568 49 K N -0.029 120.356 120.400 -0.025 0.000 2.103 49 K HA -0.078 4.243 4.320 0.002 0.000 0.207 49 K C 2.571 179.171 176.600 0.001 0.000 1.048 49 K CA 1.876 58.152 56.287 -0.018 0.000 0.930 49 K CB -0.079 32.406 32.500 -0.025 0.000 0.716 49 K HN 0.524 nan 8.250 nan 0.000 0.444 50 T N -4.178 110.382 114.554 0.011 0.000 3.009 50 T HA 0.307 4.658 4.350 0.002 0.000 0.267 50 T C 0.148 174.876 174.700 0.047 0.000 0.942 50 T CA -0.498 61.615 62.100 0.021 0.000 0.883 50 T CB 0.299 69.172 68.868 0.008 0.000 1.192 50 T HN -0.090 nan 8.240 nan 0.000 0.524 51 L N 2.925 124.189 121.223 0.068 0.000 2.372 51 L HA 0.610 4.951 4.340 0.002 0.000 0.274 51 L C -0.303 176.690 176.870 0.204 0.000 0.988 51 L CA -0.871 54.056 54.840 0.146 0.000 0.833 51 L CB 2.193 44.322 42.059 0.116 0.000 1.236 51 L HN 0.239 nan 8.230 nan 0.000 0.410 52 T N 0.810 115.488 114.554 0.207 0.000 2.795 52 T HA 0.655 5.006 4.350 0.002 0.000 0.282 52 T C -0.190 174.598 174.700 0.148 0.000 0.980 52 T CA -0.633 61.562 62.100 0.159 0.000 1.012 52 T CB 0.991 69.920 68.868 0.102 0.000 0.936 52 T HN 0.180 nan 8.240 nan 0.000 0.457 53 I N 3.561 124.191 120.570 0.099 0.000 2.496 53 I HA 0.421 4.592 4.170 0.002 0.000 0.285 53 I C 1.216 177.390 176.117 0.094 0.000 1.080 53 I CA -0.189 61.068 61.300 -0.072 0.000 1.404 53 I CB 0.277 38.334 38.000 0.095 0.000 1.403 53 I HN 0.931 nan 8.210 nan 0.000 0.539 54 A N 5.264 128.074 122.820 -0.018 0.000 2.531 54 A HA 0.540 4.860 4.320 0.002 0.000 0.236 54 A C 0.634 178.198 177.584 -0.033 0.000 1.062 54 A CA -0.171 51.852 52.037 -0.023 0.000 0.760 54 A CB -0.187 18.724 19.000 -0.148 0.000 0.995 54 A HN 0.934 nan 8.150 nan 0.000 0.501 55 A N 3.757 126.492 122.820 -0.142 0.000 2.498 55 A HA 0.518 4.839 4.320 0.002 0.000 0.239 55 A C -2.002 175.321 177.584 -0.435 0.000 1.068 55 A CA -0.899 50.925 52.037 -0.356 0.000 0.766 55 A CB -0.724 18.171 19.000 -0.176 0.000 1.003 55 A HN 0.691 nan 8.150 nan 0.000 0.497 56 P HA 0.253 nan 4.420 nan 0.000 0.269 56 P C 0.584 177.716 177.300 -0.280 0.000 1.215 56 P CA 0.284 63.201 63.100 -0.306 0.000 0.780 56 P CB 0.455 32.065 31.700 -0.149 0.000 0.898 57 G N 0.792 109.429 108.800 -0.273 0.000 2.544 57 G HA2 0.268 4.229 3.960 0.002 0.000 0.242 57 G HA3 0.268 4.229 3.960 0.002 0.000 0.242 57 G C 1.154 175.969 174.900 -0.141 0.000 1.247 57 G CA 0.126 45.101 45.100 -0.207 0.000 0.840 57 G HN 0.520 nan 8.290 nan 0.000 0.578 58 A N 1.939 124.690 122.820 -0.116 0.000 1.877 58 A HA 0.112 4.432 4.320 0.002 0.000 0.216 58 A C 2.794 180.329 177.584 -0.081 0.000 1.186 58 A CA 2.520 54.506 52.037 -0.085 0.000 0.620 58 A CB -0.841 18.117 19.000 -0.069 0.000 0.822 58 A HN 1.342 nan 8.150 nan 0.000 0.443 59 A N -0.803 121.967 122.820 -0.084 0.000 1.883 59 A HA -0.145 4.176 4.320 0.002 0.000 0.217 59 A C 2.490 180.012 177.584 -0.102 0.000 1.186 59 A CA 2.307 54.296 52.037 -0.080 0.000 0.624 59 A CB -1.110 17.845 19.000 -0.074 0.000 0.822 59 A HN 0.573 nan 8.150 nan 0.000 0.444 60 S N -0.840 114.790 115.700 -0.117 0.000 2.359 60 S HA -0.227 4.244 4.470 0.002 0.000 0.223 60 S C 2.143 176.647 174.600 -0.161 0.000 1.039 60 S CA 2.002 60.116 58.200 -0.144 0.000 1.042 60 S CB -0.439 62.695 63.200 -0.110 0.000 0.915 60 S HN 0.538 nan 8.310 nan 0.000 0.439 61 M N 0.661 120.193 119.600 -0.112 0.000 2.080 61 M HA -0.177 4.304 4.480 0.002 0.000 0.260 61 M C 2.947 179.197 176.300 -0.083 0.000 1.068 61 M CA 2.197 57.445 55.300 -0.086 0.000 1.109 61 M CB -1.086 31.480 32.600 -0.056 0.000 1.342 61 M HN 0.634 nan 8.290 nan 0.000 0.405 62 Q N 0.664 120.420 119.800 -0.074 0.000 2.135 62 Q HA -0.144 4.197 4.340 0.002 0.000 0.204 62 Q C 1.815 177.777 176.000 -0.062 0.000 0.981 62 Q CA 1.898 57.670 55.803 -0.052 0.000 0.856 62 Q CB -1.363 27.349 28.738 -0.043 0.000 0.902 62 Q HN 0.660 nan 8.270 nan 0.000 0.425 63 L N -0.484 120.666 121.223 -0.121 0.000 2.141 63 L HA 0.047 4.388 4.340 0.002 0.000 0.209 63 L C 2.630 179.366 176.870 -0.223 0.000 1.094 63 L CA 0.970 55.715 54.840 -0.159 0.000 0.763 63 L CB -0.060 41.854 42.059 -0.242 0.000 0.908 63 L HN 0.479 nan 8.230 nan 0.000 0.437 64 A N -1.262 121.377 122.820 -0.302 0.000 2.308 64 A HA -0.011 4.310 4.320 0.002 0.000 0.217 64 A C 2.046 179.677 177.584 0.079 0.000 1.216 64 A CA 0.004 51.882 52.037 -0.266 0.000 0.864 64 A CB -0.180 18.563 19.000 -0.428 0.000 0.902 64 A HN 0.357 nan 8.150 nan 0.000 0.499 65 E N 0.682 120.903 120.200 0.035 0.000 2.058 65 E HA -0.245 4.106 4.350 0.002 0.000 0.194 65 E C 1.555 178.216 176.600 0.102 0.000 0.997 65 E CA 1.509 57.943 56.400 0.056 0.000 0.801 65 E CB -0.090 29.624 29.700 0.024 0.000 0.746 65 E HN 0.548 nan 8.360 nan 0.000 0.450 66 N N 0.437 119.213 118.700 0.127 0.000 2.043 66 N HA -0.167 4.574 4.740 0.002 0.000 0.193 66 N C 1.639 177.253 175.510 0.174 0.000 1.037 66 N CA 1.614 54.743 53.050 0.132 0.000 0.851 66 N CB -0.622 37.943 38.487 0.131 0.000 1.027 66 N HN 0.267 nan 8.380 nan 0.000 0.422 67 A N 0.921 123.912 122.820 0.286 0.000 1.908 67 A HA -0.084 4.237 4.320 0.002 0.000 0.218 67 A C 2.411 180.191 177.584 0.327 0.000 1.181 67 A CA 1.063 53.310 52.037 0.350 0.000 0.627 67 A CB -0.860 18.482 19.000 0.569 0.000 0.818 67 A HN 0.266 nan 8.150 nan 0.000 0.445 68 L N -0.554 120.845 121.223 0.294 0.000 2.083 68 L HA -0.229 4.112 4.340 0.002 0.000 0.209 68 L C 2.902 179.807 176.870 0.058 0.000 1.083 68 L CA 1.779 56.677 54.840 0.096 0.000 0.752 68 L CB -0.433 41.635 42.059 0.014 0.000 0.899 68 L HN 0.306 nan 8.230 nan 0.000 0.433 69 K N -0.521 119.923 120.400 0.073 0.000 2.002 69 K HA -0.229 4.092 4.320 0.002 0.000 0.209 69 K C 1.892 178.519 176.600 0.046 0.000 1.048 69 K CA 1.496 57.811 56.287 0.046 0.000 0.930 69 K CB -0.506 32.020 32.500 0.043 0.000 0.714 69 K HN 0.455 nan 8.250 nan 0.000 0.438 70 E N 0.162 120.401 120.200 0.066 0.000 2.086 70 E HA -0.209 4.142 4.350 0.002 0.000 0.200 70 E C 1.992 178.620 176.600 0.047 0.000 1.012 70 E CA 1.914 58.347 56.400 0.055 0.000 0.812 70 E CB -0.238 29.503 29.700 0.069 0.000 0.743 70 E HN 0.403 nan 8.360 nan 0.000 0.453 71 I N 0.568 121.174 120.570 0.060 0.000 2.286 71 I HA -0.304 3.867 4.170 0.002 0.000 0.248 71 I C 2.482 178.613 176.117 0.024 0.000 1.115 71 I CA 1.215 62.540 61.300 0.041 0.000 1.392 71 I CB -0.263 37.760 38.000 0.039 0.000 1.065 71 I HN 0.249 nan 8.210 nan 0.000 0.418 72 Q N 0.458 120.270 119.800 0.021 0.000 2.123 72 Q HA -0.120 4.221 4.340 0.002 0.000 0.199 72 Q C 2.475 178.484 176.000 0.015 0.000 0.966 72 Q CA 1.469 57.284 55.803 0.020 0.000 0.845 72 Q CB -0.223 28.523 28.738 0.013 0.000 0.907 72 Q HN 0.554 nan 8.270 nan 0.000 0.439 73 A N 0.890 123.718 122.820 0.013 0.000 1.972 73 A HA -0.096 4.225 4.320 0.002 0.000 0.219 73 A C 1.232 178.823 177.584 0.011 0.000 1.169 73 A CA 0.608 52.651 52.037 0.009 0.000 0.635 73 A CB -0.418 18.588 19.000 0.010 0.000 0.810 73 A HN 0.269 nan 8.150 nan 0.000 0.446 74 M N -0.122 119.487 119.600 0.015 0.000 2.245 74 M HA 0.253 4.734 4.480 0.002 0.000 0.312 74 M C 1.018 177.326 176.300 0.013 0.000 1.070 74 M CA 0.231 55.539 55.300 0.013 0.000 1.162 74 M CB 0.035 32.644 32.600 0.015 0.000 1.448 74 M HN 0.311 nan 8.290 nan 0.000 0.446 75 G N 1.282 110.088 108.800 0.010 0.000 2.572 75 G HA2 0.269 4.230 3.960 0.002 0.000 0.261 75 G HA3 0.269 4.230 3.960 0.002 0.000 0.261 75 G C -1.776 173.131 174.900 0.010 0.000 1.197 75 G CA -1.224 43.883 45.100 0.011 0.000 0.870 75 G HN 0.479 nan 8.290 nan 0.000 0.548 76 P HA -0.184 nan 4.420 nan 0.000 0.215 76 P C 2.161 179.461 177.300 0.001 0.000 1.163 76 P CA 1.051 64.154 63.100 0.005 0.000 0.894 76 P CB 0.145 31.846 31.700 0.003 0.000 0.791 77 L N -1.135 120.089 121.223 0.001 0.000 2.013 77 L HA -0.244 4.097 4.340 0.002 0.000 0.212 77 L C 2.747 179.618 176.870 0.001 0.000 1.073 77 L CA 1.874 56.714 54.840 -0.000 0.000 0.753 77 L CB -1.025 41.034 42.059 0.001 0.000 0.890 77 L HN -0.008 nan 8.230 nan 0.000 0.432 78 Q N -0.628 119.174 119.800 0.003 0.000 2.230 78 Q HA -0.166 4.175 4.340 0.002 0.000 0.202 78 Q C 2.134 178.139 176.000 0.009 0.000 0.963 78 Q CA 1.113 56.918 55.803 0.004 0.000 0.866 78 Q CB -0.154 28.587 28.738 0.004 0.000 0.931 78 Q HN 0.515 nan 8.270 nan 0.000 0.452 79 Q N -0.444 119.362 119.800 0.010 0.000 2.016 79 Q HA -0.127 4.214 4.340 0.002 0.000 0.200 79 Q C 2.123 178.135 176.000 0.019 0.000 0.978 79 Q CA 1.893 57.705 55.803 0.014 0.000 0.833 79 Q CB -0.291 28.453 28.738 0.011 0.000 0.895 79 Q HN 0.602 nan 8.270 nan 0.000 0.427 80 T N -1.156 113.403 114.554 0.009 0.000 2.833 80 T HA -0.201 4.150 4.350 0.002 0.000 0.269 80 T C 1.816 176.526 174.700 0.018 0.000 1.054 80 T CA 1.338 63.444 62.100 0.009 0.000 1.135 80 T CB -0.112 68.746 68.868 -0.016 0.000 0.869 80 T HN 0.065 nan 8.240 nan 0.000 0.466 81 Q N 1.925 121.731 119.800 0.011 0.000 2.123 81 Q HA 0.251 4.592 4.340 0.002 0.000 0.199 81 Q C 2.376 178.384 176.000 0.014 0.000 0.966 81 Q CA 1.656 57.464 55.803 0.008 0.000 0.845 81 Q CB -0.940 27.799 28.738 0.001 0.000 0.907 81 Q HN 0.628 nan 8.270 nan 0.000 0.439 82 A N -0.039 122.792 122.820 0.019 0.000 1.930 82 A HA -0.117 4.204 4.320 0.002 0.000 0.217 82 A C 2.096 179.707 177.584 0.044 0.000 1.175 82 A CA 1.506 53.554 52.037 0.018 0.000 0.627 82 A CB -0.485 18.528 19.000 0.021 0.000 0.815 82 A HN 0.488 nan 8.150 nan 0.000 0.443 83 M N -1.225 118.428 119.600 0.087 0.000 2.175 83 M HA -0.167 4.314 4.480 0.002 0.000 0.264 83 M C 2.263 178.665 176.300 0.170 0.000 1.063 83 M CA 1.184 56.607 55.300 0.206 0.000 1.119 83 M CB -0.524 32.229 32.600 0.255 0.000 1.377 83 M HN 0.535 nan 8.290 nan 0.000 0.415 84 C N 0.611 119.958 119.300 0.078 0.000 2.435 84 C HA -0.125 4.336 4.460 0.002 0.000 0.279 84 C C 2.170 177.175 174.990 0.026 0.000 1.321 84 C CA 0.687 59.727 59.018 0.037 0.000 1.752 84 C CB -1.037 26.708 27.740 0.009 0.000 1.959 84 C HN 0.541 nan 8.230 nan 0.000 0.500 85 D N 1.178 121.590 120.400 0.019 0.000 2.092 85 D HA -0.118 4.523 4.640 0.002 0.000 0.193 85 D C 2.046 178.346 176.300 -0.000 0.000 0.994 85 D CA 1.132 55.131 54.000 -0.001 0.000 0.828 85 D CB -0.629 40.157 40.800 -0.022 0.000 0.963 85 D HN 0.409 nan 8.370 nan 0.000 0.450 86 L N 0.778 121.995 121.223 -0.010 0.000 2.013 86 L HA -0.238 4.103 4.340 0.002 0.000 0.212 86 L C 2.587 179.459 176.870 0.005 0.000 1.073 86 L CA 1.534 56.333 54.840 -0.068 0.000 0.753 86 L CB -0.521 41.489 42.059 -0.083 0.000 0.890 86 L HN -0.002 nan 8.230 nan 0.000 0.432 87 A N -0.051 122.802 122.820 0.056 0.000 1.877 87 A HA -0.203 4.118 4.320 0.002 0.000 0.216 87 A C 1.985 179.579 177.584 0.017 0.000 1.186 87 A CA 1.891 53.950 52.037 0.036 0.000 0.620 87 A CB -0.617 18.389 19.000 0.009 0.000 0.822 87 A HN 0.476 nan 8.150 nan 0.000 0.443 88 N N -0.599 118.108 118.700 0.011 0.000 2.550 88 N HA -0.054 4.687 4.740 0.002 0.000 0.186 88 N C -0.136 175.401 175.510 0.045 0.000 1.110 88 N CA 0.691 53.748 53.050 0.012 0.000 0.912 88 N CB -0.180 38.311 38.487 0.006 0.000 0.968 88 N HN 0.440 nan 8.380 nan 0.000 0.448 89 R N -0.630 119.907 120.500 0.062 0.000 3.531 89 R HA -0.162 4.179 4.340 0.002 0.000 0.280 89 R C -0.120 176.308 176.300 0.215 0.000 1.130 89 R CA 0.438 56.609 56.100 0.119 0.000 0.757 89 R CB -2.149 28.204 30.300 0.090 0.000 1.218 89 R HN 0.213 nan 8.270 nan 0.000 0.454 90 A N 0.812 123.701 122.820 0.115 0.000 2.466 90 A HA 0.123 4.444 4.320 0.002 0.000 0.238 90 A C 0.342 177.905 177.584 -0.034 0.000 1.074 90 A CA 0.001 52.072 52.037 0.058 0.000 0.774 90 A CB 0.341 19.334 19.000 -0.012 0.000 1.015 90 A HN 0.256 nan 8.150 nan 0.000 0.498 91 D N 0.913 121.122 120.400 -0.319 0.000 2.338 91 D HA 0.429 5.070 4.640 0.002 0.000 0.255 91 D C -0.477 175.556 176.300 -0.444 0.000 1.237 91 D CA 0.890 54.353 54.000 -0.895 0.000 0.883 91 D CB 0.167 40.306 40.800 -1.102 0.000 1.087 91 D HN 0.351 nan 8.370 nan 0.000 0.485 92 T N 4.019 118.367 114.554 -0.344 0.000 2.932 92 T HA 0.281 4.632 4.350 0.002 0.000 0.318 92 T C -2.003 172.605 174.700 -0.154 0.000 1.265 92 T CA -1.058 60.927 62.100 -0.191 0.000 1.036 92 T CB 2.027 70.819 68.868 -0.126 0.000 1.209 92 T HN 0.043 nan 8.240 nan 0.000 0.484 93 P HA -0.062 nan 4.420 nan 0.000 0.215 93 P C 1.620 178.860 177.300 -0.100 0.000 1.153 93 P CA 0.461 63.506 63.100 -0.092 0.000 0.853 93 P CB 0.146 31.806 31.700 -0.066 0.000 0.788 94 L N -0.319 120.844 121.223 -0.100 0.000 1.989 94 L HA -0.188 4.153 4.340 0.002 0.000 0.211 94 L C 2.198 178.957 176.870 -0.185 0.000 1.071 94 L CA 2.044 56.806 54.840 -0.130 0.000 0.749 94 L CB -1.390 40.613 42.059 -0.093 0.000 0.890 94 L HN -0.013 nan 8.230 nan 0.000 0.431 95 C N -0.211 119.008 119.300 -0.134 0.000 2.413 95 C HA -0.156 4.305 4.460 0.002 0.000 0.276 95 C C 2.775 177.747 174.990 -0.029 0.000 1.248 95 C CA 1.086 60.055 59.018 -0.083 0.000 1.742 95 C CB -1.246 26.488 27.740 -0.011 0.000 2.017 95 C HN 0.523 nan 8.230 nan 0.000 0.481 96 R N 0.034 120.510 120.500 -0.040 0.000 2.096 96 R HA -0.119 4.222 4.340 0.002 0.000 0.235 96 R C 2.197 178.416 176.300 -0.135 0.000 1.127 96 R CA 1.825 57.919 56.100 -0.011 0.000 0.968 96 R CB -0.663 29.630 30.300 -0.012 0.000 0.861 96 R HN 0.517 nan 8.270 nan 0.000 0.440 97 T N 0.091 114.499 114.554 -0.244 0.000 2.777 97 T HA -0.167 4.184 4.350 0.002 0.000 0.266 97 T C 1.399 175.506 174.700 -0.989 0.000 1.040 97 T CA 1.106 62.942 62.100 -0.440 0.000 1.141 97 T CB -0.319 68.341 68.868 -0.348 0.000 0.868 97 T HN 0.302 nan 8.240 nan 0.000 0.444 98 Y N 1.916 121.568 120.300 -1.081 0.000 2.165 98 Y HA -0.087 4.464 4.550 0.001 0.000 0.286 98 Y C 2.455 177.999 175.900 -0.593 0.000 1.155 98 Y CA 1.130 58.498 58.100 -1.220 0.000 1.164 98 Y CB -0.434 37.578 38.460 -0.746 0.000 0.978 98 Y HN 0.188 nan 8.280 nan 0.000 0.513 99 A N -0.685 122.033 122.820 -0.170 0.000 2.015 99 A HA -0.142 4.179 4.320 0.002 0.000 0.219 99 A C 2.320 179.844 177.584 -0.099 0.000 1.163 99 A CA 1.606 53.613 52.037 -0.050 0.000 0.646 99 A CB -1.111 17.909 19.000 0.034 0.000 0.806 99 A HN 0.573 nan 8.150 nan 0.000 0.448 100 S N -1.834 113.756 115.700 -0.184 0.000 2.489 100 S HA -0.023 4.448 4.470 0.002 0.000 0.228 100 S C 0.401 175.044 174.600 0.072 0.000 0.995 100 S CA -0.310 57.852 58.200 -0.063 0.000 0.934 100 S CB -0.378 62.787 63.200 -0.058 0.000 0.771 100 S HN 0.472 nan 8.310 nan 0.000 0.522 101 W N 3.723 124.955 121.300 -0.113 0.000 2.184 101 W HA 0.543 5.203 4.660 0.001 0.000 0.338 101 W C 0.947 177.404 176.519 -0.104 0.000 1.257 101 W CA -1.732 55.534 57.345 -0.133 0.000 1.243 101 W CB 0.198 29.515 29.460 -0.239 0.000 1.122 101 W HN 0.294 nan 8.180 nan 0.000 0.585 102 S N 1.544 117.343 115.700 0.165 0.000 2.592 102 S HA 0.223 4.694 4.470 0.002 0.000 0.271 102 S C -1.650 173.007 174.600 0.095 0.000 1.326 102 S CA -0.979 57.276 58.200 0.091 0.000 1.024 102 S CB 1.504 64.732 63.200 0.048 0.000 0.921 102 S HN 0.165 nan 8.310 nan 0.000 0.527 103 P HA -0.145 nan 4.420 nan 0.000 0.217 103 P C 0.993 178.388 177.300 0.158 0.000 1.151 103 P CA 1.323 64.493 63.100 0.118 0.000 0.849 103 P CB -0.088 31.688 31.700 0.127 0.000 0.787 104 N N -1.043 117.773 118.700 0.193 0.000 2.244 104 N HA -0.070 4.671 4.740 0.002 0.000 0.183 104 N C 1.694 177.346 175.510 0.236 0.000 1.016 104 N CA 0.953 54.199 53.050 0.325 0.000 0.866 104 N CB -0.620 38.014 38.487 0.245 0.000 0.980 104 N HN 0.226 nan 8.380 nan 0.000 0.430 105 I N 0.799 121.407 120.570 0.063 0.000 2.333 105 I HA -0.159 4.012 4.170 0.002 0.000 0.246 105 I C 1.937 178.033 176.117 -0.035 0.000 1.106 105 I CA 0.794 62.019 61.300 -0.125 0.000 1.411 105 I CB -0.082 37.671 38.000 -0.411 0.000 1.082 105 I HN 0.031 nan 8.210 nan 0.000 0.420 106 K N 0.995 121.459 120.400 0.106 0.000 2.063 106 K HA -0.156 4.165 4.320 0.002 0.000 0.208 106 K C 2.119 178.981 176.600 0.436 0.000 1.048 106 K CA 1.359 57.759 56.287 0.188 0.000 0.928 106 K CB -0.231 32.244 32.500 -0.042 0.000 0.713 106 K HN 0.270 nan 8.250 nan 0.000 0.442 107 L N -0.030 121.359 121.223 0.277 0.000 2.017 107 L HA -0.127 4.213 4.340 0.002 0.000 0.208 107 L C 2.574 179.583 176.870 0.233 0.000 1.073 107 L CA 1.442 56.383 54.840 0.167 0.000 0.745 107 L CB -0.759 41.158 42.059 -0.236 0.000 0.894 107 L HN 0.370 nan 8.230 nan 0.000 0.432 108 G N -0.681 108.289 108.800 0.284 0.000 2.422 108 G HA2 -0.308 3.653 3.960 0.002 0.000 0.218 108 G HA3 -0.308 3.653 3.960 0.002 0.000 0.218 108 G C 1.476 176.540 174.900 0.273 0.000 1.140 108 G CA 0.394 45.667 45.100 0.289 0.000 0.775 108 G HN 0.299 nan 8.290 nan 0.000 0.545 109 F N 0.301 120.314 119.950 0.106 0.000 2.069 109 F HA -0.110 4.418 4.527 0.001 0.000 0.298 109 F C 2.332 178.203 175.800 0.119 0.000 1.113 109 F CA 1.737 59.781 58.000 0.073 0.000 1.214 109 F CB -0.235 38.855 39.000 0.150 0.000 0.978 109 F HN 0.214 nan 8.300 nan 0.000 0.474 110 W N -1.195 120.347 121.300 0.404 0.000 2.436 110 W HA -0.144 4.519 4.660 0.005 0.000 0.284 110 W C 2.416 179.021 176.519 0.143 0.000 1.225 110 W CA 1.313 58.801 57.345 0.238 0.000 1.271 110 W CB -0.925 28.726 29.460 0.317 0.000 1.114 110 W HN 0.217 nan 8.180 nan 0.000 0.559 111 Y N 1.446 121.899 120.300 0.254 0.000 2.151 111 Y HA -0.358 4.192 4.550 0.001 0.000 0.284 111 Y C 2.700 178.666 175.900 0.110 0.000 1.166 111 Y CA 2.180 60.370 58.100 0.150 0.000 1.163 111 Y CB -0.266 38.273 38.460 0.131 0.000 0.974 111 Y HN -0.229 nan 8.280 nan 0.000 0.511 112 R N 0.634 121.321 120.500 0.311 0.000 2.090 112 R HA -0.050 4.290 4.340 0.002 0.000 0.228 112 R C 2.105 178.420 176.300 0.026 0.000 1.110 112 R CA 1.582 57.781 56.100 0.166 0.000 0.973 112 R CB -0.882 29.471 30.300 0.088 0.000 0.869 112 R HN 0.525 nan 8.270 nan 0.000 0.440 113 L N -0.558 120.628 121.223 -0.063 0.000 2.079 113 L HA -0.080 4.261 4.340 0.002 0.000 0.210 113 L C 2.261 179.198 176.870 0.111 0.000 1.081 113 L CA 1.595 56.406 54.840 -0.048 0.000 0.752 113 L CB -0.802 41.171 42.059 -0.143 0.000 0.896 113 L HN 0.472 nan 8.230 nan 0.000 0.433 114 G N -0.736 108.172 108.800 0.181 0.000 2.432 114 G HA2 -0.218 3.742 3.960 0.002 0.000 0.219 114 G HA3 -0.218 3.742 3.960 0.002 0.000 0.219 114 G C 1.421 176.433 174.900 0.187 0.000 1.135 114 G CA 0.465 45.729 45.100 0.274 0.000 0.767 114 G HN 0.404 nan 8.290 nan 0.000 0.550 115 E N -0.019 120.207 120.200 0.044 0.000 2.047 115 E HA -0.008 4.343 4.350 0.002 0.000 0.191 115 E C 2.559 179.194 176.600 0.060 0.000 0.987 115 E CA 0.482 56.900 56.400 0.030 0.000 0.799 115 E CB -0.178 29.530 29.700 0.014 0.000 0.752 115 E HN 0.375 nan 8.360 nan 0.000 0.449 116 L N 0.251 121.519 121.223 0.075 0.000 2.083 116 L HA -0.191 4.150 4.340 0.002 0.000 0.209 116 L C 2.513 179.386 176.870 0.004 0.000 1.083 116 L CA 1.015 55.904 54.840 0.082 0.000 0.752 116 L CB -0.315 41.809 42.059 0.109 0.000 0.899 116 L HN 0.211 nan 8.230 nan 0.000 0.433 117 M N -0.472 119.145 119.600 0.029 0.000 2.200 117 M HA -0.176 4.305 4.480 0.002 0.000 0.265 117 M C 2.289 178.564 176.300 -0.042 0.000 1.066 117 M CA 1.709 56.980 55.300 -0.048 0.000 1.127 117 M CB -0.401 32.132 32.600 -0.111 0.000 1.379 117 M HN 0.298 nan 8.290 nan 0.000 0.420 118 E N 0.616 120.889 120.200 0.122 0.000 2.204 118 E HA -0.223 4.128 4.350 0.002 0.000 0.194 118 E C 1.593 178.168 176.600 -0.041 0.000 0.989 118 E CA 1.072 57.564 56.400 0.154 0.000 0.824 118 E CB -0.226 29.605 29.700 0.220 0.000 0.756 118 E HN 0.625 nan 8.360 nan 0.000 0.477 119 Q N -0.225 119.476 119.800 -0.164 0.000 2.354 119 Q HA 0.122 4.463 4.340 0.002 0.000 0.203 119 Q C 1.155 176.749 176.000 -0.676 0.000 0.933 119 Q CA 0.594 56.140 55.803 -0.429 0.000 0.901 119 Q CB 0.701 29.119 28.738 -0.533 0.000 1.007 119 Q HN 0.570 nan 8.270 nan 0.000 0.495 120 G N -0.149 108.392 108.800 -0.432 0.000 2.176 120 G HA2 -0.239 3.722 3.960 0.002 0.000 0.232 120 G HA3 -0.239 3.722 3.960 0.002 0.000 0.232 120 G C 0.410 175.206 174.900 -0.174 0.000 0.986 120 G CA 0.098 45.016 45.100 -0.303 0.000 0.643 120 G HN 0.308 nan 8.290 nan 0.000 0.522 121 F N 0.650 120.599 119.950 -0.001 0.000 2.661 121 F HA 0.431 4.959 4.527 0.002 0.000 0.298 121 F C 1.316 177.108 175.800 -0.013 0.000 1.137 121 F CA -0.132 57.865 58.000 -0.004 0.000 1.454 121 F CB 0.153 39.153 39.000 0.001 0.000 1.103 121 F HN 0.101 nan 8.300 nan 0.000 0.577 122 V N -0.393 119.584 119.914 0.104 0.000 2.735 122 V HA 0.663 4.784 4.120 0.002 0.000 0.310 122 V C 0.042 176.126 176.094 -0.016 0.000 1.061 122 V CA -2.064 60.261 62.300 0.043 0.000 0.913 122 V CB 1.430 33.270 31.823 0.027 0.000 1.005 122 V HN 0.043 nan 8.190 nan 0.000 0.428 123 A N 7.063 129.871 122.820 -0.020 0.000 2.563 123 A HA 0.341 4.662 4.320 0.002 0.000 0.256 123 A C -1.813 175.704 177.584 -0.113 0.000 1.056 123 A CA -0.054 51.951 52.037 -0.053 0.000 0.775 123 A CB -0.638 18.340 19.000 -0.036 0.000 0.973 123 A HN 0.598 nan 8.150 nan 0.000 0.516 124 P HA 0.291 nan 4.420 nan 0.000 0.279 124 P C -0.149 176.940 177.300 -0.352 0.000 1.276 124 P CA -0.726 62.178 63.100 -0.327 0.000 0.801 124 P CB 0.543 32.048 31.700 -0.324 0.000 1.127 125 I N 1.230 121.458 120.570 -0.570 0.000 2.741 125 I HA 0.034 4.205 4.170 0.002 0.000 0.288 125 I C -1.726 174.233 176.117 -0.264 0.000 1.192 125 I CA -1.708 59.310 61.300 -0.471 0.000 1.426 125 I CB -1.386 36.244 38.000 -0.617 0.000 1.367 125 I HN 0.227 nan 8.210 nan 0.000 0.563 126 P HA -0.006 nan 4.420 nan 0.000 0.263 126 P C -0.327 177.017 177.300 0.073 0.000 1.175 126 P CA 0.017 63.115 63.100 -0.003 0.000 0.761 126 P CB 0.442 32.210 31.700 0.114 0.000 0.794 127 A N 3.275 126.128 122.820 0.054 0.000 2.462 127 A HA 0.457 4.778 4.320 0.002 0.000 0.243 127 A C 1.627 179.279 177.584 0.113 0.000 1.076 127 A CA 0.436 52.516 52.037 0.071 0.000 0.773 127 A CB -0.913 18.108 19.000 0.034 0.000 1.010 127 A HN 0.887 nan 8.150 nan 0.000 0.493 128 G N 0.158 109.029 108.800 0.118 0.000 2.196 128 G HA2 -0.331 3.630 3.960 0.002 0.000 0.268 128 G HA3 -0.331 3.630 3.960 0.002 0.000 0.268 128 G C 0.319 175.316 174.900 0.161 0.000 0.975 128 G CA 0.806 45.968 45.100 0.103 0.000 0.648 128 G HN 1.616 nan 8.290 nan 0.000 0.538 129 Y N 1.792 122.159 120.300 0.112 0.000 2.993 129 Y HA 0.243 4.793 4.550 0.000 0.000 0.340 129 Y C 0.597 176.610 175.900 0.188 0.000 1.273 129 Y CA 0.860 59.041 58.100 0.135 0.000 1.545 129 Y CB 0.539 39.087 38.460 0.147 0.000 1.275 129 Y HN 0.321 nan 8.280 nan 0.000 0.617 130 Q N 6.911 126.459 119.800 -0.420 0.000 2.331 130 Q HA 0.349 4.690 4.340 0.002 0.000 0.267 130 Q C -0.654 175.176 176.000 -0.284 0.000 1.006 130 Q CA -0.726 54.966 55.803 -0.185 0.000 0.818 130 Q CB 2.013 30.661 28.738 -0.150 0.000 1.276 130 Q HN 0.746 nan 8.270 nan 0.000 0.450 131 L N 1.391 122.662 121.223 0.080 0.000 2.473 131 L HA 0.144 4.485 4.340 0.002 0.000 0.268 131 L C 1.138 178.014 176.870 0.010 0.000 1.215 131 L CA -0.079 54.826 54.840 0.108 0.000 0.823 131 L CB 0.315 42.477 42.059 0.173 0.000 1.099 131 L HN 0.694 nan 8.230 nan 0.000 0.483 132 S N 1.088 116.793 115.700 0.009 0.000 2.617 132 S HA 0.257 4.728 4.470 0.002 0.000 0.259 132 S C 1.078 175.679 174.600 0.002 0.000 1.301 132 S CA -0.189 58.003 58.200 -0.013 0.000 0.984 132 S CB 1.211 64.401 63.200 -0.016 0.000 0.954 132 S HN 0.691 nan 8.310 nan 0.000 0.572 133 A N 1.573 124.389 122.820 -0.006 0.000 1.865 133 A HA -0.167 4.154 4.320 0.002 0.000 0.217 133 A C 2.037 179.624 177.584 0.005 0.000 1.191 133 A CA 2.132 54.169 52.037 0.001 0.000 0.623 133 A CB -1.738 17.259 19.000 -0.005 0.000 0.826 133 A HN 0.916 nan 8.150 nan 0.000 0.444 134 N N 0.002 118.701 118.700 -0.002 0.000 2.120 134 N HA -0.012 4.729 4.740 0.002 0.000 0.188 134 N C 1.853 177.366 175.510 0.005 0.000 1.024 134 N CA 1.432 54.480 53.050 -0.003 0.000 0.852 134 N CB -0.313 38.164 38.487 -0.016 0.000 1.003 134 N HN 0.490 nan 8.380 nan 0.000 0.424 135 A N 0.793 123.615 122.820 0.003 0.000 1.933 135 A HA -0.173 4.148 4.320 0.002 0.000 0.218 135 A C 2.044 179.660 177.584 0.053 0.000 1.175 135 A CA 1.260 53.307 52.037 0.016 0.000 0.628 135 A CB -0.638 18.367 19.000 0.010 0.000 0.814 135 A HN 0.314 nan 8.150 nan 0.000 0.444 136 N N 0.140 118.874 118.700 0.056 0.000 2.084 136 N HA -0.156 4.585 4.740 0.002 0.000 0.190 136 N C 2.010 177.555 175.510 0.060 0.000 1.030 136 N CA 1.426 54.521 53.050 0.074 0.000 0.849 136 N CB -0.206 38.318 38.487 0.062 0.000 1.012 136 N HN 0.420 nan 8.380 nan 0.000 0.423 137 A N 0.877 123.721 122.820 0.040 0.000 1.883 137 A HA -0.101 4.220 4.320 0.002 0.000 0.217 137 A C 2.468 180.074 177.584 0.037 0.000 1.186 137 A CA 1.385 53.441 52.037 0.032 0.000 0.624 137 A CB -0.845 18.167 19.000 0.020 0.000 0.822 137 A HN 0.170 nan 8.150 nan 0.000 0.444 138 V N -0.286 119.655 119.914 0.046 0.000 2.392 138 V HA -0.234 3.887 4.120 0.002 0.000 0.249 138 V C 2.480 178.613 176.094 0.065 0.000 1.059 138 V CA 1.938 64.274 62.300 0.060 0.000 1.051 138 V CB -0.816 31.062 31.823 0.092 0.000 0.658 138 V HN 0.589 nan 8.190 nan 0.000 0.455 139 L N 0.909 122.178 121.223 0.077 0.000 2.056 139 L HA 0.025 4.365 4.340 0.002 0.000 0.207 139 L C 2.455 179.358 176.870 0.056 0.000 1.078 139 L CA 2.198 57.087 54.840 0.082 0.000 0.749 139 L CB -1.017 41.118 42.059 0.127 0.000 0.901 139 L HN 0.198 nan 8.230 nan 0.000 0.433 140 A N -1.370 121.480 122.820 0.050 0.000 1.908 140 A HA -0.215 4.106 4.320 0.002 0.000 0.218 140 A C 2.254 179.848 177.584 0.018 0.000 1.181 140 A CA 2.364 54.420 52.037 0.033 0.000 0.627 140 A CB -1.246 17.772 19.000 0.029 0.000 0.818 140 A HN 0.509 nan 8.150 nan 0.000 0.445 141 T N 0.410 114.974 114.554 0.016 0.000 2.708 141 T HA -0.120 4.231 4.350 0.002 0.000 0.266 141 T C 1.801 176.496 174.700 -0.007 0.000 1.037 141 T CA 1.562 63.664 62.100 0.003 0.000 1.146 141 T CB -0.445 68.424 68.868 0.001 0.000 0.865 141 T HN 0.434 nan 8.240 nan 0.000 0.435 142 I N 1.071 121.638 120.570 -0.006 0.000 2.208 142 I HA -0.230 3.941 4.170 0.002 0.000 0.245 142 I C 2.687 178.790 176.117 -0.024 0.000 1.097 142 I CA 1.472 62.757 61.300 -0.024 0.000 1.363 142 I CB -0.425 37.560 38.000 -0.026 0.000 1.051 142 I HN 0.312 nan 8.210 nan 0.000 0.413 143 Q N 0.164 119.959 119.800 -0.007 0.000 2.436 143 Q HA -0.056 4.285 4.340 0.002 0.000 0.209 143 Q C 1.999 177.991 176.000 -0.013 0.000 0.965 143 Q CA 1.006 56.803 55.803 -0.009 0.000 0.910 143 Q CB -0.092 28.649 28.738 0.005 0.000 0.980 143 Q HN 0.609 nan 8.270 nan 0.000 0.491 144 G N -0.180 108.613 108.800 -0.011 0.000 3.042 144 G HA2 0.170 4.131 3.960 0.002 0.000 0.212 144 G HA3 0.170 4.131 3.960 0.002 0.000 0.212 144 G C 0.351 175.240 174.900 -0.018 0.000 1.166 144 G CA -0.207 44.886 45.100 -0.012 0.000 0.767 144 G HN 0.054 nan 8.290 nan 0.000 0.546 145 L N 0.579 121.787 121.223 -0.026 0.000 2.379 145 L HA 0.324 4.665 4.340 0.002 0.000 0.269 145 L C 0.452 177.300 176.870 -0.037 0.000 1.084 145 L CA -0.798 54.023 54.840 -0.032 0.000 0.802 145 L CB 1.256 43.289 42.059 -0.044 0.000 1.175 145 L HN 0.089 nan 8.230 nan 0.000 0.448 146 E N 0.446 120.626 120.200 -0.033 0.000 2.481 146 E HA -0.079 4.272 4.350 0.002 0.000 0.263 146 E C 0.985 177.548 176.600 -0.061 0.000 0.992 146 E CA 0.296 56.674 56.400 -0.038 0.000 0.938 146 E CB 0.811 30.495 29.700 -0.027 0.000 0.933 146 E HN 0.736 nan 8.360 nan 0.000 0.453 147 S N 2.265 117.920 115.700 -0.075 0.000 2.387 147 S HA -0.199 4.272 4.470 0.002 0.000 0.230 147 S C 1.927 176.439 174.600 -0.147 0.000 1.035 147 S CA 1.087 59.212 58.200 -0.124 0.000 1.014 147 S CB -0.488 62.631 63.200 -0.135 0.000 0.836 147 S HN 0.709 nan 8.310 nan 0.000 0.466 148 G N 1.233 109.974 108.800 -0.098 0.000 2.440 148 G HA2 -0.191 3.770 3.960 0.002 0.000 0.218 148 G HA3 -0.191 3.770 3.960 0.002 0.000 0.218 148 G C 1.522 176.387 174.900 -0.059 0.000 1.154 148 G CA 0.890 45.945 45.100 -0.075 0.000 0.767 148 G HN 0.657 nan 8.290 nan 0.000 0.552 149 Q N -0.549 119.220 119.800 -0.051 0.000 2.302 149 Q HA 0.086 4.427 4.340 0.002 0.000 0.202 149 Q C 2.665 178.618 176.000 -0.078 0.000 0.936 149 Q CA 0.422 56.200 55.803 -0.042 0.000 0.886 149 Q CB 0.021 28.741 28.738 -0.031 0.000 0.986 149 Q HN 0.546 nan 8.270 nan 0.000 0.487 150 Q N 0.773 120.514 119.800 -0.097 0.000 2.020 150 Q HA -0.168 4.173 4.340 0.002 0.000 0.202 150 Q C 2.298 178.218 176.000 -0.133 0.000 0.982 150 Q CA 1.671 57.405 55.803 -0.114 0.000 0.838 150 Q CB -0.307 28.361 28.738 -0.118 0.000 0.899 150 Q HN 0.561 nan 8.270 nan 0.000 0.423 151 I N -2.011 118.458 120.570 -0.168 0.000 2.394 151 I HA -0.150 4.021 4.170 0.002 0.000 0.251 151 I C 1.801 177.873 176.117 -0.074 0.000 1.136 151 I CA 1.265 62.471 61.300 -0.158 0.000 1.425 151 I CB -0.507 37.304 38.000 -0.316 0.000 1.079 151 I HN -0.021 nan 8.210 nan 0.000 0.425 152 T N 1.487 116.007 114.554 -0.057 0.000 2.777 152 T HA -0.060 4.290 4.350 0.002 0.000 0.266 152 T C 2.112 176.773 174.700 -0.065 0.000 1.040 152 T CA 1.648 63.739 62.100 -0.015 0.000 1.141 152 T CB -0.316 68.573 68.868 0.035 0.000 0.868 152 T HN 0.238 nan 8.240 nan 0.000 0.444 153 V N 1.820 121.666 119.914 -0.113 0.000 2.287 153 V HA -0.153 3.968 4.120 0.002 0.000 0.248 153 V C 2.491 178.453 176.094 -0.220 0.000 1.053 153 V CA 1.577 63.773 62.300 -0.174 0.000 1.027 153 V CB -0.693 31.021 31.823 -0.182 0.000 0.646 153 V HN 0.454 nan 8.190 nan 0.000 0.447 154 L N -0.617 120.492 121.223 -0.190 0.000 2.027 154 L HA -0.152 4.189 4.340 0.002 0.000 0.206 154 L C 2.732 179.507 176.870 -0.158 0.000 1.074 154 L CA 1.774 56.489 54.840 -0.209 0.000 0.745 154 L CB -0.783 41.188 42.059 -0.148 0.000 0.898 154 L HN 0.272 nan 8.230 nan 0.000 0.433 155 R N 0.776 121.220 120.500 -0.093 0.000 2.096 155 R HA -0.200 4.141 4.340 0.002 0.000 0.240 155 R C 2.040 178.321 176.300 -0.032 0.000 1.139 155 R CA 2.162 58.231 56.100 -0.051 0.000 0.952 155 R CB -0.167 30.131 30.300 -0.003 0.000 0.854 155 R HN 0.393 nan 8.270 nan 0.000 0.436 156 N N 0.356 119.028 118.700 -0.047 0.000 2.244 156 N HA -0.094 4.647 4.740 0.002 0.000 0.183 156 N C 1.500 176.980 175.510 -0.050 0.000 1.016 156 N CA 1.344 54.378 53.050 -0.026 0.000 0.866 156 N CB -0.355 38.114 38.487 -0.031 0.000 0.980 156 N HN 0.323 nan 8.380 nan 0.000 0.430 157 A N 0.389 123.112 122.820 -0.162 0.000 1.930 157 A HA -0.046 4.275 4.320 0.002 0.000 0.217 157 A C 2.404 179.951 177.584 -0.062 0.000 1.175 157 A CA 1.083 52.992 52.037 -0.215 0.000 0.627 157 A CB -0.601 17.987 19.000 -0.686 0.000 0.815 157 A HN 0.105 nan 8.150 nan 0.000 0.443 158 V N -0.503 119.380 119.914 -0.052 0.000 2.323 158 V HA -0.175 3.946 4.120 0.002 0.000 0.244 158 V C 2.535 178.789 176.094 0.266 0.000 1.041 158 V CA 1.817 64.168 62.300 0.085 0.000 1.025 158 V CB -0.473 31.398 31.823 0.080 0.000 0.656 158 V HN 0.361 nan 8.190 nan 0.000 0.451 159 V N 0.181 120.196 119.914 0.169 0.000 2.594 159 V HA -0.209 3.912 4.120 0.002 0.000 0.253 159 V C 1.820 178.028 176.094 0.189 0.000 1.069 159 V CA 1.840 64.246 62.300 0.175 0.000 1.082 159 V CB -0.645 31.246 31.823 0.114 0.000 0.680 159 V HN 0.553 nan 8.190 nan 0.000 0.469 160 D N -0.743 119.750 120.400 0.155 0.000 2.349 160 D HA 0.131 4.772 4.640 0.002 0.000 0.224 160 D C 0.791 177.188 176.300 0.162 0.000 1.029 160 D CA 0.383 54.461 54.000 0.131 0.000 0.879 160 D CB -0.020 40.838 40.800 0.096 0.000 0.906 160 D HN 0.384 nan 8.370 nan 0.000 0.528 161 M N -0.479 119.273 119.600 0.254 0.000 2.283 161 M HA 0.418 4.899 4.480 0.002 0.000 0.314 161 M C 1.141 177.575 176.300 0.224 0.000 1.153 161 M CA 0.089 55.505 55.300 0.194 0.000 1.084 161 M CB 1.469 34.151 32.600 0.137 0.000 1.468 161 M HN 0.141 nan 8.290 nan 0.000 0.474 162 G N 0.839 109.666 108.800 0.045 0.000 2.587 162 G HA2 -0.192 3.769 3.960 0.002 0.000 0.212 162 G HA3 -0.192 3.769 3.960 0.002 0.000 0.212 162 G C -1.564 173.444 174.900 0.180 0.000 1.327 162 G CA -0.532 44.628 45.100 0.100 0.000 0.898 162 G HN 0.715 nan 8.290 nan 0.000 0.551 172 I N 1.985 122.626 120.570 0.119 0.000 2.325 172 I HA 0.792 4.963 4.170 0.002 0.000 0.291 172 I C 0.732 176.907 176.117 0.097 0.000 1.019 172 I CA -0.796 60.587 61.300 0.138 0.000 1.302 172 I CB 1.068 39.234 38.000 0.277 0.000 1.401 172 I HN 0.888 nan 8.210 nan 0.000 0.485 173 A N 6.011 128.853 122.820 0.037 0.000 2.532 173 A HA 0.634 4.955 4.320 0.002 0.000 0.290 173 A C -0.247 177.322 177.584 -0.026 0.000 1.143 173 A CA -0.738 51.301 52.037 0.003 0.000 0.728 173 A CB 1.244 20.243 19.000 -0.002 0.000 1.317 173 A HN 0.665 nan 8.150 nan 0.000 0.414 174 E N 0.571 120.747 120.200 -0.040 0.000 2.409 174 E HA 0.315 4.666 4.350 0.002 0.000 0.257 174 E C -2.188 174.392 176.600 -0.033 0.000 1.150 174 E CA -1.116 55.255 56.400 -0.049 0.000 0.942 174 E CB -0.008 29.657 29.700 -0.058 0.000 0.979 174 E HN 0.380 nan 8.360 nan 0.000 0.447 175 P HA 0.040 nan 4.420 nan 0.000 0.276 175 P C -1.022 176.277 177.300 -0.002 0.000 1.230 175 P CA -0.259 62.832 63.100 -0.016 0.000 0.776 175 P CB 0.555 32.243 31.700 -0.020 0.000 0.888 176 V N 4.256 124.181 119.914 0.019 0.000 2.485 176 V HA 0.016 4.137 4.120 0.002 0.000 0.287 176 V C 1.011 177.137 176.094 0.053 0.000 1.022 176 V CA -0.250 62.087 62.300 0.062 0.000 1.067 176 V CB 0.255 32.133 31.823 0.090 0.000 0.967 176 V HN 0.434 nan 8.190 nan 0.000 0.479 177 V N 4.907 124.856 119.914 0.058 0.000 2.811 177 V HA 0.445 4.566 4.120 0.002 0.000 0.302 177 V C -2.067 174.029 176.094 0.003 0.000 1.063 177 V CA -1.780 60.528 62.300 0.014 0.000 1.088 177 V CB 0.391 32.209 31.823 -0.009 0.000 0.982 177 V HN 0.747 nan 8.190 nan 0.000 0.485 178 P HA 0.352 nan 4.420 nan 0.000 0.271 178 P C -2.641 174.608 177.300 -0.085 0.000 1.216 178 P CA -1.083 61.992 63.100 -0.042 0.000 0.771 178 P CB -0.404 31.273 31.700 -0.038 0.000 0.864 179 P HA -0.026 nan 4.420 nan 0.000 0.265 179 P C -0.138 177.083 177.300 -0.131 0.000 1.187 179 P CA 0.101 63.097 63.100 -0.174 0.000 0.766 179 P CB 0.261 31.863 31.700 -0.163 0.000 0.820 180 Q N 2.255 121.969 119.800 -0.144 0.000 2.304 180 Q HA -0.080 4.261 4.340 0.002 0.000 0.301 180 Q C 0.002 175.949 176.000 -0.088 0.000 1.063 180 Q CA -0.105 55.634 55.803 -0.107 0.000 0.947 180 Q CB 0.156 28.829 28.738 -0.108 0.000 1.201 180 Q HN 0.368 nan 8.270 nan 0.000 0.389 181 D N 2.507 122.866 120.400 -0.069 0.000 2.583 181 D HA -0.089 4.552 4.640 0.002 0.000 0.232 181 D C 0.383 176.648 176.300 -0.058 0.000 1.128 181 D CA 0.731 54.697 54.000 -0.057 0.000 0.859 181 D CB 0.915 41.687 40.800 -0.046 0.000 1.169 181 D HN 0.627 nan 8.370 nan 0.000 0.481 182 T N 3.143 117.664 114.554 -0.054 0.000 2.759 182 T HA -0.164 4.187 4.350 0.002 0.000 0.269 182 T C 1.743 176.415 174.700 -0.047 0.000 1.042 182 T CA 1.519 63.587 62.100 -0.054 0.000 1.140 182 T CB -0.215 68.624 68.868 -0.047 0.000 0.864 182 T HN 0.572 nan 8.240 nan 0.000 0.455 183 A N 0.722 123.517 122.820 -0.041 0.000 2.014 183 A HA 0.048 4.369 4.320 0.002 0.000 0.218 183 A C 2.428 179.990 177.584 -0.037 0.000 1.163 183 A CA 1.539 53.554 52.037 -0.036 0.000 0.652 183 A CB -0.586 18.395 19.000 -0.030 0.000 0.808 183 A HN 0.435 nan 8.150 nan 0.000 0.449 184 S N -0.636 115.039 115.700 -0.041 0.000 2.562 184 S HA 0.067 4.538 4.470 0.002 0.000 0.221 184 S C 0.895 175.468 174.600 -0.045 0.000 0.975 184 S CA -0.349 57.827 58.200 -0.041 0.000 0.918 184 S CB -0.300 62.874 63.200 -0.043 0.000 0.772 184 S HN 0.557 nan 8.310 nan 0.000 0.531 185 R N 2.356 122.826 120.500 -0.051 0.000 2.491 185 R HA 0.239 4.580 4.340 0.002 0.000 0.283 185 R C 0.506 176.776 176.300 -0.049 0.000 1.072 185 R CA 0.203 56.269 56.100 -0.058 0.000 1.048 185 R CB 0.670 30.929 30.300 -0.068 0.000 0.983 185 R HN 0.370 nan 8.270 nan 0.000 0.450 186 T N -0.384 114.141 114.554 -0.048 0.000 2.927 186 T HA 0.388 4.739 4.350 0.002 0.000 0.281 186 T C -0.067 174.605 174.700 -0.047 0.000 0.998 186 T CA -0.980 61.095 62.100 -0.041 0.000 1.019 186 T CB 1.530 70.378 68.868 -0.034 0.000 1.061 186 T HN 0.356 nan 8.240 nan 0.000 0.518 187 K N 1.096 121.471 120.400 -0.042 0.000 2.259 187 K HA 0.600 4.921 4.320 0.002 0.000 0.252 187 K C -0.116 176.457 176.600 -0.044 0.000 0.936 187 K CA -1.062 55.197 56.287 -0.048 0.000 0.810 187 K CB 2.184 34.656 32.500 -0.046 0.000 1.143 187 K HN 0.668 nan 8.250 nan 0.000 0.427 188 V N -0.651 119.231 119.914 -0.053 0.000 3.036 188 V HA 0.546 4.667 4.120 0.002 0.000 0.308 188 V C -0.086 175.976 176.094 -0.052 0.000 1.070 188 V CA -0.526 61.743 62.300 -0.051 0.000 1.056 188 V CB 1.426 33.209 31.823 -0.067 0.000 1.084 188 V HN 0.848 nan 8.190 nan 0.000 0.471 189 S N 2.359 118.033 115.700 -0.043 0.000 2.542 189 S HA 0.840 5.311 4.470 0.002 0.000 0.293 189 S C -0.831 173.745 174.600 -0.041 0.000 1.089 189 S CA -0.753 57.422 58.200 -0.042 0.000 0.961 189 S CB 1.519 64.702 63.200 -0.029 0.000 1.062 189 S HN 0.774 nan 8.310 nan 0.000 0.483 190 I N 1.423 121.966 120.570 -0.045 0.000 2.497 190 I HA 0.259 4.430 4.170 0.002 0.000 0.284 190 I C -0.305 175.796 176.117 -0.027 0.000 1.060 190 I CA -0.565 60.711 61.300 -0.039 0.000 1.071 190 I CB 1.864 39.826 38.000 -0.064 0.000 1.216 190 I HN 0.710 nan 8.210 nan 0.000 0.442 191 E N 4.929 125.121 120.200 -0.012 0.000 2.694 191 E HA 0.107 4.458 4.350 0.002 0.000 0.250 191 E C 1.152 177.747 176.600 -0.008 0.000 0.963 191 E CA 1.043 57.438 56.400 -0.007 0.000 0.949 191 E CB 0.277 29.978 29.700 0.002 0.000 0.911 191 E HN 0.993 nan 8.360 nan 0.000 0.500 192 G N 2.079 110.873 108.800 -0.010 0.000 2.225 192 G HA2 -0.283 3.678 3.960 0.002 0.000 0.254 192 G HA3 -0.283 3.678 3.960 0.002 0.000 0.254 192 G C 0.177 175.068 174.900 -0.015 0.000 0.988 192 G CA 0.053 45.148 45.100 -0.007 0.000 0.625 192 G HN 0.446 nan 8.290 nan 0.000 0.527 193 V N 1.888 121.784 119.914 -0.029 0.000 2.376 193 V HA 0.616 4.737 4.120 0.002 0.000 0.287 193 V C 0.934 176.991 176.094 -0.062 0.000 1.015 193 V CA 0.410 62.681 62.300 -0.048 0.000 0.834 193 V CB 1.359 33.143 31.823 -0.065 0.000 1.001 193 V HN 0.678 nan 8.190 nan 0.000 0.428 194 T N -0.425 114.094 114.554 -0.059 0.000 3.085 194 T HA 0.132 4.483 4.350 0.002 0.000 0.264 194 T C 0.669 175.322 174.700 -0.078 0.000 1.019 194 T CA -0.304 61.758 62.100 -0.062 0.000 0.910 194 T CB -0.146 68.695 68.868 -0.045 0.000 1.059 194 T HN 0.450 nan 8.240 nan 0.000 0.542 195 N N 1.519 120.160 118.700 -0.098 0.000 2.411 195 N HA 0.130 4.871 4.740 0.002 0.000 0.261 195 N C 1.419 176.845 175.510 -0.140 0.000 1.248 195 N CA 0.572 53.550 53.050 -0.120 0.000 0.885 195 N CB 1.235 39.629 38.487 -0.155 0.000 1.062 195 N HN 0.392 nan 8.380 nan 0.000 0.471 196 A N 3.736 126.487 122.820 -0.115 0.000 1.898 196 A HA -0.113 4.208 4.320 0.002 0.000 0.216 196 A C 2.076 179.586 177.584 -0.124 0.000 1.181 196 A CA 1.702 53.677 52.037 -0.103 0.000 0.620 196 A CB -0.666 18.289 19.000 -0.075 0.000 0.819 196 A HN 0.772 nan 8.150 nan 0.000 0.442 197 T N 0.036 114.501 114.554 -0.149 0.000 2.622 197 T HA -0.167 4.184 4.350 0.002 0.000 0.266 197 T C 1.900 176.449 174.700 -0.251 0.000 1.047 197 T CA 1.817 63.815 62.100 -0.171 0.000 1.159 197 T CB -0.699 68.055 68.868 -0.191 0.000 0.863 197 T HN 0.141 nan 8.240 nan 0.000 0.422 198 V N 1.709 121.360 119.914 -0.439 0.000 2.252 198 V HA -0.187 3.933 4.120 0.002 0.000 0.249 198 V C 2.552 178.471 176.094 -0.291 0.000 1.056 198 V CA 1.723 63.645 62.300 -0.630 0.000 1.022 198 V CB -0.795 30.620 31.823 -0.679 0.000 0.641 198 V HN 0.439 nan 8.190 nan 0.000 0.445 199 L N -0.050 121.050 121.223 -0.205 0.000 2.141 199 L HA -0.133 4.208 4.340 0.002 0.000 0.209 199 L C 2.437 179.254 176.870 -0.088 0.000 1.094 199 L CA 1.265 56.026 54.840 -0.133 0.000 0.763 199 L CB -0.698 41.294 42.059 -0.113 0.000 0.908 199 L HN 0.396 nan 8.230 nan 0.000 0.437 200 N N -0.463 118.191 118.700 -0.077 0.000 2.142 200 N HA -0.214 4.527 4.740 0.002 0.000 0.186 200 N C 1.710 177.206 175.510 -0.023 0.000 1.023 200 N CA 1.133 54.152 53.050 -0.052 0.000 0.852 200 N CB -0.406 38.053 38.487 -0.045 0.000 0.998 200 N HN 0.312 nan 8.380 nan 0.000 0.424 201 Y N 1.836 122.066 120.300 -0.117 0.000 2.053 201 Y HA -0.278 4.273 4.550 0.001 0.000 0.277 201 Y C 2.387 178.248 175.900 -0.065 0.000 1.159 201 Y CA 1.934 60.004 58.100 -0.050 0.000 1.125 201 Y CB -0.181 38.281 38.460 0.004 0.000 0.969 201 Y HN -0.066 nan 8.280 nan 0.000 0.492 202 M N 0.118 119.804 119.600 0.144 0.000 2.065 202 M HA -0.250 4.231 4.480 0.002 0.000 0.259 202 M C 1.742 177.989 176.300 -0.088 0.000 1.069 202 M CA 1.910 57.209 55.300 -0.001 0.000 1.110 202 M CB -1.242 31.301 32.600 -0.095 0.000 1.328 202 M HN 0.338 nan 8.290 nan 0.000 0.405 203 D N 0.435 120.780 120.400 -0.091 0.000 2.097 203 D HA -0.117 4.524 4.640 0.002 0.000 0.195 203 D C 1.824 178.040 176.300 -0.141 0.000 0.989 203 D CA 0.998 54.937 54.000 -0.102 0.000 0.827 203 D CB -0.500 40.248 40.800 -0.087 0.000 0.966 203 D HN 0.325 nan 8.370 nan 0.000 0.456 204 N N 0.447 119.046 118.700 -0.167 0.000 2.188 204 N HA -0.110 4.631 4.740 0.002 0.000 0.184 204 N C 1.823 177.144 175.510 -0.316 0.000 1.018 204 N CA 0.246 53.163 53.050 -0.222 0.000 0.858 204 N CB -0.213 38.154 38.487 -0.200 0.000 0.989 204 N HN 0.131 nan 8.380 nan 0.000 0.426 205 L N 2.032 123.059 121.223 -0.326 0.000 2.056 205 L HA -0.011 4.330 4.340 0.002 0.000 0.207 205 L C 1.457 178.200 176.870 -0.212 0.000 1.078 205 L CA 1.573 56.222 54.840 -0.318 0.000 0.749 205 L CB -1.107 40.768 42.059 -0.307 0.000 0.901 205 L HN 0.048 nan 8.230 nan 0.000 0.433 206 N N -0.144 118.467 118.700 -0.149 0.000 2.443 206 N HA -0.057 4.684 4.740 0.002 0.000 0.184 206 N C 1.339 176.765 175.510 -0.139 0.000 1.037 206 N CA 1.113 54.102 53.050 -0.101 0.000 0.896 206 N CB -0.083 38.363 38.487 -0.068 0.000 0.959 206 N HN 0.482 nan 8.380 nan 0.000 0.442 207 A N -0.173 122.525 122.820 -0.203 0.000 2.430 207 A HA 0.184 4.505 4.320 0.002 0.000 0.243 207 A C 0.430 177.815 177.584 -0.332 0.000 1.254 207 A CA -0.278 51.629 52.037 -0.217 0.000 0.914 207 A CB 0.115 19.002 19.000 -0.188 0.000 0.998 207 A HN 0.133 nan 8.150 nan 0.000 0.515 208 N N 0.458 118.868 118.700 -0.482 0.000 2.708 208 N HA -0.169 4.572 4.740 0.002 0.000 0.251 208 N C -0.482 174.326 175.510 -1.171 0.000 1.123 208 N CA 1.344 53.846 53.050 -0.912 0.000 0.739 208 N CB -0.950 37.239 38.487 -0.497 0.000 1.113 208 N HN 0.633 nan 8.380 nan 0.000 0.561 209 D N 0.012 119.948 120.400 -0.772 0.000 2.563 209 D HA 0.179 4.820 4.640 0.002 0.000 0.222 209 D C 0.913 176.947 176.300 -0.443 0.000 1.145 209 D CA -0.493 53.207 54.000 -0.499 0.000 1.001 209 D CB -0.514 40.118 40.800 -0.281 0.000 1.049 209 D HN 0.076 nan 8.370 nan 0.000 0.515 210 F N 0.486 120.349 119.950 -0.145 0.000 2.206 210 F HA -0.056 4.472 4.527 0.001 0.000 0.298 210 F C 2.079 177.856 175.800 -0.038 0.000 1.090 210 F CA 0.360 58.260 58.000 -0.167 0.000 1.323 210 F CB -0.261 38.699 39.000 -0.067 0.000 1.028 210 F HN 0.192 nan 8.300 nan 0.000 0.492 211 D N -0.033 120.453 120.400 0.143 0.000 2.104 211 D HA -0.141 4.500 4.640 0.002 0.000 0.194 211 D C 2.269 178.618 176.300 0.083 0.000 0.994 211 D CA 2.047 56.114 54.000 0.113 0.000 0.830 211 D CB -0.769 40.073 40.800 0.071 0.000 0.959 211 D HN 0.202 nan 8.370 nan 0.000 0.452 212 T N 1.380 115.948 114.554 0.023 0.000 2.777 212 T HA -0.130 4.221 4.350 0.002 0.000 0.266 212 T C 1.957 176.685 174.700 0.047 0.000 1.040 212 T CA 0.536 62.645 62.100 0.015 0.000 1.141 212 T CB -0.359 68.487 68.868 -0.037 0.000 0.868 212 T HN 0.027 nan 8.240 nan 0.000 0.444 213 L N 1.181 122.412 121.223 0.013 0.000 2.012 213 L HA 0.015 4.356 4.340 0.002 0.000 0.210 213 L C 2.157 179.211 176.870 0.306 0.000 1.073 213 L CA 1.475 56.338 54.840 0.039 0.000 0.748 213 L CB -0.840 41.098 42.059 -0.202 0.000 0.891 213 L HN 0.158 nan 8.230 nan 0.000 0.431 214 I N 0.607 121.390 120.570 0.356 0.000 2.423 214 I HA -0.200 3.970 4.170 0.002 0.000 0.254 214 I C 2.466 178.862 176.117 0.466 0.000 1.151 214 I CA 1.835 63.434 61.300 0.498 0.000 1.421 214 I CB -0.852 37.343 38.000 0.325 0.000 1.079 214 I HN 0.487 nan 8.210 nan 0.000 0.431 215 E N 0.224 120.601 120.200 0.294 0.000 2.409 215 E HA -0.082 4.269 4.350 0.002 0.000 0.198 215 E C 1.924 178.653 176.600 0.215 0.000 1.024 215 E CA 1.217 57.747 56.400 0.216 0.000 0.861 215 E CB -1.094 28.683 29.700 0.129 0.000 0.788 215 E HN 0.673 nan 8.360 nan 0.000 0.521 216 L N -1.144 120.228 121.223 0.247 0.000 2.478 216 L HA 0.209 4.550 4.340 0.002 0.000 0.223 216 L C 0.396 177.299 176.870 0.055 0.000 1.140 216 L CA -0.105 54.796 54.840 0.102 0.000 0.842 216 L CB -0.047 42.023 42.059 0.019 0.000 0.953 216 L HN 0.223 nan 8.230 nan 0.000 0.452 217 F N 0.016 120.079 119.950 0.189 0.000 2.377 217 F HA 0.203 4.730 4.527 0.001 0.000 0.328 217 F C 1.317 177.214 175.800 0.161 0.000 1.094 217 F CA -0.963 57.153 58.000 0.192 0.000 1.093 217 F CB 0.964 40.080 39.000 0.194 0.000 1.214 217 F HN -0.151 nan 8.300 nan 0.000 0.518 218 T N -1.869 112.899 114.554 0.358 0.000 2.898 218 T HA 0.111 4.462 4.350 0.002 0.000 0.301 218 T C 1.264 176.119 174.700 0.258 0.000 1.049 218 T CA -0.196 62.078 62.100 0.289 0.000 1.095 218 T CB 1.222 70.298 68.868 0.348 0.000 0.976 218 T HN 0.722 nan 8.240 nan 0.000 0.539 219 S N 0.915 116.732 115.700 0.194 0.000 2.402 219 S HA -0.194 4.277 4.470 0.002 0.000 0.233 219 S C 1.201 175.874 174.600 0.122 0.000 1.030 219 S CA 1.285 59.571 58.200 0.143 0.000 1.003 219 S CB -0.674 62.595 63.200 0.115 0.000 0.813 219 S HN 0.930 nan 8.310 nan 0.000 0.477 220 D N 1.047 121.537 120.400 0.150 0.000 2.388 220 D HA 0.284 4.925 4.640 0.002 0.000 0.221 220 D C 0.742 177.066 176.300 0.039 0.000 1.133 220 D CA -0.057 54.006 54.000 0.105 0.000 0.831 220 D CB -0.555 40.336 40.800 0.152 0.000 0.962 220 D HN 0.436 nan 8.370 nan 0.000 0.502 221 G N -0.109 108.753 108.800 0.105 0.000 2.527 221 G HA2 0.500 4.461 3.960 0.002 0.000 0.248 221 G HA3 0.500 4.461 3.960 0.002 0.000 0.248 221 G C -0.517 174.413 174.900 0.051 0.000 1.231 221 G CA -0.175 44.980 45.100 0.092 0.000 0.838 221 G HN 0.382 nan 8.290 nan 0.000 0.570 222 A N 0.691 123.543 122.820 0.053 0.000 2.413 222 A HA 0.760 5.081 4.320 0.002 0.000 0.307 222 A C -0.946 176.655 177.584 0.027 0.000 1.087 222 A CA -0.664 51.392 52.037 0.030 0.000 0.750 222 A CB 1.801 20.847 19.000 0.076 0.000 1.296 222 A HN 1.029 nan 8.150 nan 0.000 0.423 223 L N 0.887 122.049 121.223 -0.102 0.000 2.362 223 L HA 0.629 4.969 4.340 0.002 0.000 0.275 223 L C -0.445 176.277 176.870 -0.246 0.000 0.998 223 L CA -0.357 54.390 54.840 -0.154 0.000 0.820 223 L CB 1.778 43.793 42.059 -0.074 0.000 1.270 223 L HN 0.838 nan 8.230 nan 0.000 0.415 224 Q N 6.624 126.255 119.800 -0.281 0.000 2.381 224 Q HA 0.499 4.840 4.340 0.002 0.000 0.263 224 Q C -2.541 173.344 176.000 -0.191 0.000 1.030 224 Q CA -1.957 53.728 55.803 -0.196 0.000 0.772 224 Q CB 1.759 30.463 28.738 -0.057 0.000 1.232 224 Q HN 0.372 nan 8.270 nan 0.000 0.476 225 P HA 0.174 nan 4.420 nan 0.000 0.272 225 P C -2.613 174.606 177.300 -0.134 0.000 1.240 225 P CA -1.381 61.659 63.100 -0.100 0.000 0.791 225 P CB -0.098 31.567 31.700 -0.059 0.000 0.978 226 P HA -0.029 nan 4.420 nan 0.000 0.260 226 P C -0.367 176.813 177.300 -0.199 0.000 1.185 226 P CA 0.759 63.629 63.100 -0.384 0.000 0.763 226 P CB -0.631 30.911 31.700 -0.263 0.000 0.776 227 F N 0.046 119.985 119.950 -0.020 0.000 3.006 227 F HA -0.268 4.261 4.527 0.004 0.000 0.289 227 F C 0.740 176.530 175.800 -0.017 0.000 0.772 227 F CA 0.987 58.979 58.000 -0.014 0.000 1.162 227 F CB -2.444 36.548 39.000 -0.012 0.000 1.382 227 F HN 0.414 nan 8.300 nan 0.000 0.406 228 Q N -0.241 119.595 119.800 0.059 0.000 2.297 228 Q HA 0.643 4.984 4.340 0.002 0.000 0.269 228 Q C 0.389 176.377 176.000 -0.019 0.000 1.051 228 Q CA -1.353 54.458 55.803 0.013 0.000 0.869 228 Q CB 1.528 30.243 28.738 -0.039 0.000 1.346 228 Q HN -0.043 nan 8.270 nan 0.000 0.457 229 R N 0.871 121.353 120.500 -0.030 0.000 2.615 229 R HA 0.305 4.646 4.340 0.002 0.000 0.270 229 R C -2.331 173.935 176.300 -0.056 0.000 1.081 229 R CA -2.126 53.957 56.100 -0.028 0.000 1.154 229 R CB -0.713 29.570 30.300 -0.029 0.000 1.063 229 R HN 0.402 nan 8.270 nan 0.000 0.519 230 P HA 0.065 nan 4.420 nan 0.000 0.263 230 P C -0.204 177.040 177.300 -0.094 0.000 1.195 230 P CA 0.435 63.535 63.100 0.001 0.000 0.762 230 P CB 0.225 31.992 31.700 0.113 0.000 0.799 231 I N 3.693 124.148 120.570 -0.191 0.000 2.337 231 I HA 0.112 4.283 4.170 0.002 0.000 0.291 231 I C 0.142 176.152 176.117 -0.180 0.000 1.046 231 I CA -0.438 60.721 61.300 -0.235 0.000 1.324 231 I CB 0.624 38.375 38.000 -0.415 0.000 1.409 231 I HN 0.008 nan 8.210 nan 0.000 0.494 232 V N 5.734 125.571 119.914 -0.129 0.000 2.472 232 V HA 0.825 4.945 4.120 0.002 0.000 0.290 232 V C 0.490 176.528 176.094 -0.094 0.000 1.037 232 V CA -0.429 61.813 62.300 -0.096 0.000 0.908 232 V CB 1.057 32.842 31.823 -0.064 0.000 0.985 232 V HN 1.064 nan 8.190 nan 0.000 0.454 233 G N 4.092 112.844 108.800 -0.081 0.000 2.785 233 G HA2 -0.142 3.819 3.960 0.002 0.000 0.686 233 G HA3 -0.142 3.819 3.960 0.002 0.000 0.686 233 G C 0.020 174.859 174.900 -0.102 0.000 1.155 233 G CA -0.109 44.957 45.100 -0.057 0.000 0.760 233 G HN 0.710 nan 8.290 nan 0.000 0.624 234 K N 0.372 120.738 120.400 -0.056 0.000 2.103 234 K HA -0.127 4.194 4.320 0.002 0.000 0.207 234 K C 2.250 178.805 176.600 -0.076 0.000 1.048 234 K CA 1.690 57.934 56.287 -0.073 0.000 0.930 234 K CB 0.038 32.554 32.500 0.027 0.000 0.716 234 K HN 0.670 nan 8.250 nan 0.000 0.444 235 E N 1.107 121.280 120.200 -0.045 0.000 2.031 235 E HA -0.222 4.129 4.350 0.002 0.000 0.193 235 E C 1.693 178.252 176.600 -0.069 0.000 0.994 235 E CA 1.236 57.614 56.400 -0.037 0.000 0.800 235 E CB 0.088 29.777 29.700 -0.019 0.000 0.752 235 E HN 0.249 nan 8.360 nan 0.000 0.447 236 N N 0.281 118.925 118.700 -0.092 0.000 2.106 236 N HA -0.134 4.607 4.740 0.002 0.000 0.188 236 N C 2.013 177.420 175.510 -0.172 0.000 1.029 236 N CA 1.261 54.244 53.050 -0.111 0.000 0.848 236 N CB -0.433 37.986 38.487 -0.114 0.000 1.007 236 N HN 0.065 nan 8.380 nan 0.000 0.423 237 V N 1.517 121.262 119.914 -0.282 0.000 2.332 237 V HA -0.180 3.941 4.120 0.002 0.000 0.248 237 V C 2.366 178.123 176.094 -0.561 0.000 1.055 237 V CA 1.097 63.094 62.300 -0.506 0.000 1.038 237 V CB -0.532 30.846 31.823 -0.742 0.000 0.651 237 V HN 0.193 nan 8.190 nan 0.000 0.450 238 L N 0.303 121.363 121.223 -0.273 0.000 2.093 238 L HA -0.101 4.240 4.340 0.002 0.000 0.208 238 L C 2.548 179.376 176.870 -0.070 0.000 1.085 238 L CA 1.984 56.799 54.840 -0.041 0.000 0.755 238 L CB -0.722 41.374 42.059 0.061 0.000 0.904 238 L HN 0.211 nan 8.230 nan 0.000 0.435 239 R N -1.434 119.018 120.500 -0.079 0.000 2.081 239 R HA -0.249 4.092 4.340 0.002 0.000 0.235 239 R C 2.311 178.566 176.300 -0.075 0.000 1.131 239 R CA 1.952 58.015 56.100 -0.061 0.000 0.960 239 R CB -0.590 29.691 30.300 -0.032 0.000 0.856 239 R HN 0.423 nan 8.270 nan 0.000 0.436 240 F N 0.462 120.261 119.950 -0.251 0.000 2.134 240 F HA -0.167 4.360 4.527 0.001 0.000 0.299 240 F C 1.509 177.173 175.800 -0.227 0.000 1.097 240 F CA 1.273 59.123 58.000 -0.250 0.000 1.264 240 F CB -0.356 38.447 39.000 -0.328 0.000 1.001 240 F HN -0.049 nan 8.300 nan 0.000 0.479 241 F N 1.003 120.732 119.950 -0.368 0.000 2.095 241 F HA -0.151 4.377 4.527 0.001 0.000 0.298 241 F C 2.600 177.704 175.800 -1.161 0.000 1.104 241 F CA 1.654 59.216 58.000 -0.730 0.000 1.232 241 F CB -1.201 37.441 39.000 -0.596 0.000 0.987 241 F HN -0.069 nan 8.300 nan 0.000 0.475 242 R N -0.181 119.936 120.500 -0.637 0.000 2.115 242 R HA -0.084 4.257 4.340 0.002 0.000 0.226 242 R C 1.927 178.042 176.300 -0.309 0.000 1.100 242 R CA 1.196 56.973 56.100 -0.538 0.000 0.980 242 R CB -0.288 29.870 30.300 -0.236 0.000 0.875 242 R HN 0.376 nan 8.270 nan 0.000 0.445 243 E N -0.106 119.936 120.200 -0.263 0.000 2.250 243 E HA -0.072 4.279 4.350 0.002 0.000 0.192 243 E C 0.906 177.402 176.600 -0.175 0.000 0.986 243 E CA 0.709 57.012 56.400 -0.161 0.000 0.849 243 E CB 0.456 30.101 29.700 -0.091 0.000 0.797 243 E HN 0.379 nan 8.360 nan 0.000 0.482 244 E N -1.309 118.701 120.200 -0.317 0.000 2.633 244 E HA 0.103 4.454 4.350 0.002 0.000 0.222 244 E C 0.456 176.913 176.600 -0.238 0.000 0.899 244 E CA 0.025 56.258 56.400 -0.279 0.000 1.292 244 E CB 0.978 30.432 29.700 -0.410 0.000 1.257 244 E HN 0.095 nan 8.360 nan 0.000 0.626 245 C N 2.342 121.481 119.300 -0.268 0.000 2.647 245 C HA 0.278 4.739 4.460 0.002 0.000 0.296 245 C C 0.445 175.529 174.990 0.157 0.000 1.403 245 C CA -0.464 58.519 59.018 -0.058 0.000 1.781 245 C CB -1.127 26.623 27.740 0.017 0.000 2.464 245 C HN 0.250 nan 8.230 nan 0.000 0.559 246 Q N 1.629 121.504 119.800 0.125 0.000 2.261 246 Q HA 0.253 4.594 4.340 0.002 0.000 0.252 246 Q C -0.078 175.961 176.000 0.065 0.000 0.915 246 Q CA -0.107 55.815 55.803 0.198 0.000 0.915 246 Q CB 0.595 29.418 28.738 0.142 0.000 1.204 246 Q HN 0.377 nan 8.270 nan 0.000 0.421 247 N N 0.564 119.285 118.700 0.034 0.000 2.776 247 N HA -0.172 4.569 4.740 0.002 0.000 0.249 247 N C -0.910 174.607 175.510 0.013 0.000 1.111 247 N CA 0.679 53.721 53.050 -0.013 0.000 0.711 247 N CB -1.585 36.867 38.487 -0.059 0.000 1.065 247 N HN 0.527 nan 8.380 nan 0.000 0.556 248 L N 0.141 121.394 121.223 0.051 0.000 2.439 248 L HA 0.319 4.659 4.340 0.002 0.000 0.261 248 L C 1.007 177.919 176.870 0.071 0.000 1.153 248 L CA -0.140 54.751 54.840 0.085 0.000 0.808 248 L CB 0.744 42.881 42.059 0.131 0.000 1.126 248 L HN -0.005 nan 8.230 nan 0.000 0.460 249 K N 2.182 122.639 120.400 0.096 0.000 2.572 249 K HA 0.410 4.731 4.320 0.002 0.000 0.244 249 K C -1.522 175.160 176.600 0.137 0.000 0.965 249 K CA -0.704 55.635 56.287 0.086 0.000 0.943 249 K CB 0.888 33.428 32.500 0.067 0.000 1.154 249 K HN 0.294 nan 8.250 nan 0.000 0.447 250 L N 5.808 127.118 121.223 0.145 0.000 2.290 250 L HA 0.356 4.697 4.340 0.002 0.000 0.284 250 L C -0.097 176.856 176.870 0.138 0.000 1.078 250 L CA 0.196 55.168 54.840 0.219 0.000 0.815 250 L CB 0.990 43.169 42.059 0.199 0.000 1.162 250 L HN 0.561 nan 8.230 nan 0.000 0.435 251 I N 5.359 126.049 120.570 0.199 0.000 2.833 251 I HA 0.259 4.429 4.170 0.002 0.000 0.286 251 I C -2.222 173.987 176.117 0.152 0.000 1.287 251 I CA -1.589 59.787 61.300 0.126 0.000 1.046 251 I CB 0.743 38.809 38.000 0.112 0.000 1.612 251 I HN 0.401 nan 8.210 nan 0.000 0.585 252 P HA 0.166 nan 4.420 nan 0.000 0.272 252 P C -0.178 177.157 177.300 0.058 0.000 1.223 252 P CA 0.236 63.372 63.100 0.061 0.000 0.784 252 P CB 1.800 33.385 31.700 -0.191 0.000 0.923 253 E N 0.918 121.168 120.200 0.084 0.000 2.629 253 E HA 0.157 4.508 4.350 0.002 0.000 0.197 253 E C 0.499 177.118 176.600 0.033 0.000 0.955 253 E CA 0.045 56.477 56.400 0.053 0.000 1.191 253 E CB 0.426 30.164 29.700 0.063 0.000 1.175 253 E HN 0.391 nan 8.360 nan 0.000 0.501 254 R N -0.450 120.076 120.500 0.044 0.000 2.869 254 R HA 0.730 5.071 4.340 0.002 0.000 0.263 254 R C -0.695 175.621 176.300 0.026 0.000 1.066 254 R CA -0.727 55.388 56.100 0.025 0.000 0.960 254 R CB 2.207 32.520 30.300 0.022 0.000 1.221 254 R HN 0.141 nan 8.270 nan 0.000 0.474 255 G N -0.287 108.518 108.800 0.007 0.000 2.608 255 G HA2 0.497 4.457 3.960 0.002 0.000 0.291 255 G HA3 0.497 4.457 3.960 0.002 0.000 0.291 255 G C -2.057 172.837 174.900 -0.009 0.000 1.425 255 G CA -0.418 44.680 45.100 -0.004 0.000 0.787 255 G HN 0.365 nan 8.290 nan 0.000 0.484 256 V N -0.364 119.537 119.914 -0.021 0.000 2.760 256 V HA 0.807 4.928 4.120 0.002 0.000 0.309 256 V C -0.660 175.485 176.094 0.086 0.000 1.077 256 V CA -0.368 61.946 62.300 0.025 0.000 0.910 256 V CB 2.198 34.039 31.823 0.031 0.000 1.008 256 V HN 0.908 nan 8.190 nan 0.000 0.424 257 T N 6.504 121.119 114.554 0.101 0.000 2.779 257 T HA 0.636 4.987 4.350 0.002 0.000 0.280 257 T C -0.854 173.934 174.700 0.146 0.000 0.987 257 T CA -0.386 61.791 62.100 0.128 0.000 0.966 257 T CB 1.047 69.955 68.868 0.067 0.000 0.933 257 T HN 0.816 nan 8.240 nan 0.000 0.442 258 E N 3.108 123.419 120.200 0.184 0.000 2.367 258 E HA 0.408 4.759 4.350 0.002 0.000 0.273 258 E C -2.677 173.981 176.600 0.097 0.000 0.903 258 E CA -2.433 54.047 56.400 0.133 0.000 0.764 258 E CB 2.219 32.007 29.700 0.145 0.000 1.252 258 E HN 0.318 nan 8.360 nan 0.000 0.446 259 P HA 0.191 nan 4.420 nan 0.000 0.272 259 P C -1.205 176.122 177.300 0.045 0.000 1.223 259 P CA -0.084 63.049 63.100 0.056 0.000 0.784 259 P CB 1.075 32.797 31.700 0.038 0.000 0.923 260 A N 1.535 124.398 122.820 0.073 0.000 2.437 260 A HA 0.457 4.778 4.320 0.002 0.000 0.292 260 A C -0.202 177.414 177.584 0.053 0.000 1.173 260 A CA -0.811 51.255 52.037 0.047 0.000 0.785 260 A CB 0.723 19.774 19.000 0.085 0.000 1.351 260 A HN 0.542 nan 8.150 nan 0.000 0.431 261 E N 0.903 121.091 120.200 -0.020 0.000 2.436 261 E HA 0.134 4.485 4.350 0.002 0.000 0.262 261 E C -0.837 175.789 176.600 0.044 0.000 1.063 261 E CA 0.589 56.970 56.400 -0.032 0.000 0.944 261 E CB 0.107 29.742 29.700 -0.107 0.000 0.950 261 E HN 0.510 nan 8.360 nan 0.000 0.444 262 D N 0.664 121.099 120.400 0.059 0.000 2.870 262 D HA -0.186 4.455 4.640 0.002 0.000 0.228 262 D C 0.794 177.237 176.300 0.238 0.000 1.147 262 D CA 1.390 55.470 54.000 0.134 0.000 0.757 262 D CB -1.663 39.204 40.800 0.113 0.000 1.091 262 D HN 0.925 nan 8.370 nan 0.000 0.429 263 G N -1.428 107.465 108.800 0.155 0.000 2.148 263 G HA2 -0.367 3.594 3.960 0.002 0.000 0.254 263 G HA3 -0.367 3.594 3.960 0.002 0.000 0.254 263 G C 0.352 175.298 174.900 0.077 0.000 0.981 263 G CA 0.376 45.528 45.100 0.086 0.000 0.670 263 G HN 0.416 nan 8.290 nan 0.000 0.528 264 F N 0.622 120.555 119.950 -0.028 0.000 2.373 264 F HA 0.636 5.164 4.527 0.002 0.000 0.302 264 F C 1.235 177.040 175.800 0.008 0.000 1.247 264 F CA 0.611 58.603 58.000 -0.014 0.000 1.169 264 F CB 1.012 39.993 39.000 -0.031 0.000 1.309 264 F HN -0.035 nan 8.300 nan 0.000 0.537 265 T N 0.666 115.354 114.554 0.224 0.000 3.011 265 T HA 0.278 4.629 4.350 0.002 0.000 0.303 265 T C -1.302 173.529 174.700 0.219 0.000 0.997 265 T CA -0.896 61.299 62.100 0.159 0.000 1.007 265 T CB 1.335 70.253 68.868 0.083 0.000 1.017 265 T HN 0.466 nan 8.240 nan 0.000 0.443 266 Q N 3.720 123.643 119.800 0.206 0.000 2.314 266 Q HA 0.739 5.079 4.340 0.002 0.000 0.259 266 Q C -0.984 175.321 176.000 0.509 0.000 0.951 266 Q CA -0.761 55.220 55.803 0.297 0.000 0.909 266 Q CB 1.347 30.090 28.738 0.008 0.000 1.236 266 Q HN 0.585 nan 8.270 nan 0.000 0.444 267 I N 2.253 123.156 120.570 0.556 0.000 2.474 267 I HA 0.431 4.602 4.170 0.002 0.000 0.294 267 I C -0.511 175.782 176.117 0.294 0.000 1.005 267 I CA -0.889 60.654 61.300 0.405 0.000 1.113 267 I CB 2.106 40.227 38.000 0.201 0.000 1.289 267 I HN 0.616 nan 8.210 nan 0.000 0.436 268 K N 5.738 126.021 120.400 -0.195 0.000 2.323 268 K HA 0.719 5.040 4.320 0.002 0.000 0.259 268 K C -1.724 174.811 176.600 -0.108 0.000 0.947 268 K CA -0.489 55.530 56.287 -0.446 0.000 0.819 268 K CB 2.009 33.706 32.500 -1.339 0.000 1.109 268 K HN 0.424 nan 8.250 nan 0.000 0.429 269 V N 2.927 122.901 119.914 0.100 0.000 2.656 269 V HA 0.436 4.557 4.120 0.002 0.000 0.307 269 V C -0.320 175.974 176.094 0.333 0.000 1.051 269 V CA -0.766 61.654 62.300 0.200 0.000 0.893 269 V CB 1.852 33.811 31.823 0.227 0.000 0.999 269 V HN 0.995 nan 8.190 nan 0.000 0.426 270 T N 0.794 115.488 114.554 0.234 0.000 2.908 270 T HA 0.975 5.326 4.350 0.002 0.000 0.290 270 T C -0.004 174.862 174.700 0.277 0.000 1.034 270 T CA 0.033 62.264 62.100 0.218 0.000 1.010 270 T CB 2.190 71.103 68.868 0.074 0.000 1.068 270 T HN 1.352 nan 8.240 nan 0.000 0.481 271 G N 1.369 110.334 108.800 0.276 0.000 2.435 271 G HA2 0.490 4.451 3.960 0.002 0.000 0.228 271 G HA3 0.490 4.451 3.960 0.002 0.000 0.228 271 G C -1.938 173.076 174.900 0.191 0.000 1.198 271 G CA -0.958 44.299 45.100 0.262 0.000 0.948 271 G HN 0.813 nan 8.290 nan 0.000 0.487 272 K N -0.772 119.762 120.400 0.223 0.000 2.395 272 K HA 0.759 5.080 4.320 0.002 0.000 0.247 272 K C -1.421 175.306 176.600 0.213 0.000 0.973 272 K CA -0.777 55.600 56.287 0.151 0.000 0.828 272 K CB 2.994 35.558 32.500 0.106 0.000 1.272 272 K HN 0.302 nan 8.250 nan 0.000 0.439 273 V N 1.861 121.859 119.914 0.140 0.000 2.789 273 V HA 0.304 4.425 4.120 0.002 0.000 0.311 273 V C -1.045 175.129 176.094 0.132 0.000 1.073 273 V CA -0.876 61.526 62.300 0.170 0.000 0.921 273 V CB 2.057 33.968 31.823 0.146 0.000 1.009 273 V HN 0.697 nan 8.190 nan 0.000 0.426 274 Q N 1.211 121.096 119.800 0.143 0.000 2.333 274 Q HA 0.527 4.868 4.340 0.002 0.000 0.267 274 Q C -0.511 175.583 176.000 0.157 0.000 1.012 274 Q CA -0.402 55.484 55.803 0.139 0.000 0.824 274 Q CB 2.361 31.170 28.738 0.118 0.000 1.290 274 Q HN 0.772 nan 8.270 nan 0.000 0.449 275 T N 1.710 116.387 114.554 0.204 0.000 2.837 275 T HA 0.277 4.628 4.350 0.002 0.000 0.285 275 T C -1.665 173.152 174.700 0.195 0.000 0.984 275 T CA -2.251 59.990 62.100 0.234 0.000 1.049 275 T CB 0.714 69.797 68.868 0.359 0.000 0.947 275 T HN 0.345 nan 8.240 nan 0.000 0.472 276 P HA -0.054 nan 4.420 nan 0.000 0.221 276 P C 0.853 178.086 177.300 -0.112 0.000 1.145 276 P CA 1.050 64.110 63.100 -0.067 0.000 0.795 276 P CB -0.051 31.528 31.700 -0.202 0.000 0.775 277 W N -1.392 119.886 121.300 -0.036 0.000 2.465 277 W HA 0.007 4.669 4.660 0.003 0.000 0.268 277 W C 1.430 177.632 176.519 -0.528 0.000 1.242 277 W CA 0.474 57.663 57.345 -0.260 0.000 1.248 277 W CB -0.389 28.927 29.460 -0.241 0.000 1.118 277 W HN -0.126 nan 8.180 nan 0.000 0.587 278 F N -1.582 118.511 119.950 0.239 0.000 2.871 278 F HA 0.377 4.906 4.527 0.004 0.000 0.344 278 F C 1.748 177.606 175.800 0.098 0.000 1.078 278 F CA 0.300 58.396 58.000 0.159 0.000 1.149 278 F CB -0.191 38.893 39.000 0.141 0.000 1.087 278 F HN -0.092 nan 8.300 nan 0.000 0.557 279 G N 1.174 110.097 108.800 0.206 0.000 2.596 279 G HA2 -0.325 3.636 3.960 0.002 0.000 0.295 279 G HA3 -0.325 3.636 3.960 0.002 0.000 0.295 279 G C 1.328 176.312 174.900 0.140 0.000 1.240 279 G CA 0.080 45.257 45.100 0.128 0.000 0.985 279 G HN 0.616 nan 8.290 nan 0.000 0.555 280 G N -0.252 108.610 108.800 0.104 0.000 2.985 280 G HA2 0.218 4.179 3.960 0.002 0.000 0.209 280 G HA3 0.218 4.179 3.960 0.002 0.000 0.209 280 G C 1.179 176.133 174.900 0.089 0.000 1.165 280 G CA 1.130 46.282 45.100 0.087 0.000 0.776 280 G HN 0.668 nan 8.290 nan 0.000 0.541 281 N N -0.739 118.034 118.700 0.121 0.000 2.463 281 N HA 0.115 4.856 4.740 0.002 0.000 0.181 281 N C -0.395 175.160 175.510 0.074 0.000 1.078 281 N CA 0.257 53.372 53.050 0.109 0.000 0.902 281 N CB 0.713 39.292 38.487 0.153 0.000 0.970 281 N HN 0.091 nan 8.380 nan 0.000 0.451 282 V N 0.507 120.469 119.914 0.080 0.000 2.498 282 V HA 0.436 4.557 4.120 0.002 0.000 0.283 282 V C -0.013 176.105 176.094 0.039 0.000 1.015 282 V CA -1.082 61.224 62.300 0.010 0.000 0.867 282 V CB 1.346 33.103 31.823 -0.109 0.000 1.025 282 V HN 0.055 nan 8.190 nan 0.000 0.441 283 G N 4.969 113.787 108.800 0.030 0.000 2.393 283 G HA2 0.572 4.533 3.960 0.002 0.000 0.311 283 G HA3 0.572 4.533 3.960 0.002 0.000 0.311 283 G C -0.277 174.638 174.900 0.025 0.000 1.067 283 G CA -0.487 44.639 45.100 0.043 0.000 1.000 283 G HN 0.567 nan 8.290 nan 0.000 0.422 284 M N 2.481 122.098 119.600 0.029 0.000 2.185 284 M HA 0.147 4.628 4.480 0.002 0.000 0.357 284 M C -0.074 176.222 176.300 -0.006 0.000 1.260 284 M CA -0.534 54.770 55.300 0.007 0.000 1.124 284 M CB 0.858 33.464 32.600 0.010 0.000 1.600 284 M HN 0.298 nan 8.290 nan 0.000 0.467 285 N N 4.197 122.885 118.700 -0.021 0.000 2.401 285 N HA 0.329 5.070 4.740 0.002 0.000 0.255 285 N C -1.007 174.441 175.510 -0.103 0.000 1.110 285 N CA 0.216 53.245 53.050 -0.036 0.000 0.949 285 N CB 0.659 39.134 38.487 -0.020 0.000 1.110 285 N HN 0.437 nan 8.380 nan 0.000 0.490 286 I N 1.097 121.561 120.570 -0.176 0.000 2.608 286 I HA 0.497 4.668 4.170 0.002 0.000 0.295 286 I C 0.039 175.882 176.117 -0.457 0.000 1.049 286 I CA -1.095 59.962 61.300 -0.404 0.000 1.063 286 I CB 1.563 39.163 38.000 -0.667 0.000 1.248 286 I HN 0.292 nan 8.210 nan 0.000 0.424 287 A N 6.225 128.767 122.820 -0.463 0.000 2.337 287 A HA 0.759 5.080 4.320 0.002 0.000 0.329 287 A C -1.425 175.888 177.584 -0.451 0.000 1.146 287 A CA -0.594 51.257 52.037 -0.311 0.000 0.800 287 A CB 1.202 20.104 19.000 -0.164 0.000 1.220 287 A HN 0.684 nan 8.150 nan 0.000 0.472 288 W N 1.407 122.619 121.300 -0.147 0.000 2.529 288 W HA 0.501 5.163 4.660 0.004 0.000 0.321 288 W C -0.255 176.073 176.519 -0.319 0.000 1.047 288 W CA -0.522 56.642 57.345 -0.303 0.000 1.216 288 W CB 1.708 30.984 29.460 -0.306 0.000 1.357 288 W HN 0.653 nan 8.180 nan 0.000 0.489 289 R N 2.937 123.320 120.500 -0.195 0.000 2.371 289 R HA 0.386 4.727 4.340 0.002 0.000 0.312 289 R C -1.084 175.167 176.300 -0.082 0.000 0.980 289 R CA -0.658 55.456 56.100 0.023 0.000 0.867 289 R CB 1.162 31.606 30.300 0.239 0.000 1.163 289 R HN 0.206 nan 8.270 nan 0.000 0.492 290 F N 2.719 122.793 119.950 0.207 0.000 2.404 290 F HA 0.363 4.892 4.527 0.002 0.000 0.339 290 F C 0.077 176.044 175.800 0.278 0.000 1.105 290 F CA -1.025 57.064 58.000 0.147 0.000 1.087 290 F CB 1.180 40.202 39.000 0.037 0.000 1.143 290 F HN 0.187 nan 8.300 nan 0.000 0.491 291 L N 5.285 126.803 121.223 0.491 0.000 2.318 291 L HA 0.518 4.859 4.340 0.002 0.000 0.277 291 L C -1.183 176.003 176.870 0.527 0.000 1.008 291 L CA -0.392 54.750 54.840 0.504 0.000 0.846 291 L CB 0.622 43.005 42.059 0.540 0.000 1.220 291 L HN 0.464 nan 8.230 nan 0.000 0.423 292 L N 4.401 125.859 121.223 0.391 0.000 2.309 292 L HA 0.525 4.866 4.340 0.002 0.000 0.282 292 L C 0.139 176.959 176.870 -0.083 0.000 1.036 292 L CA -0.953 54.002 54.840 0.193 0.000 0.806 292 L CB 1.384 43.478 42.059 0.058 0.000 1.220 292 L HN 0.680 nan 8.230 nan 0.000 0.429 293 N N 3.073 121.544 118.700 -0.380 0.000 2.347 293 N HA 0.210 4.951 4.740 0.002 0.000 0.253 293 N C -2.189 172.930 175.510 -0.652 0.000 1.274 293 N CA -1.793 50.540 53.050 -1.194 0.000 0.941 293 N CB -0.077 37.982 38.487 -0.712 0.000 1.200 293 N HN 0.178 nan 8.380 nan 0.000 0.514 294 P HA -0.143 nan 4.420 nan 0.000 0.217 294 P C 0.233 177.425 177.300 -0.180 0.000 1.148 294 P CA 1.663 64.588 63.100 -0.293 0.000 0.834 294 P CB 0.135 31.706 31.700 -0.216 0.000 0.783 295 E N -2.150 117.952 120.200 -0.164 0.000 2.489 295 E HA 0.251 4.602 4.350 0.002 0.000 0.193 295 E C 1.359 177.908 176.600 -0.084 0.000 1.057 295 E CA 0.692 57.035 56.400 -0.095 0.000 0.866 295 E CB -0.681 28.982 29.700 -0.062 0.000 0.916 295 E HN 0.181 nan 8.360 nan 0.000 0.500 296 G N 0.594 109.327 108.800 -0.110 0.000 2.131 296 G HA2 -0.227 3.734 3.960 0.002 0.000 0.223 296 G HA3 -0.227 3.734 3.960 0.002 0.000 0.223 296 G C -0.012 174.853 174.900 -0.059 0.000 0.990 296 G CA -0.325 44.724 45.100 -0.085 0.000 0.671 296 G HN -0.013 nan 8.290 nan 0.000 0.521 297 K N 0.367 120.744 120.400 -0.039 0.000 2.218 297 K HA 0.465 4.786 4.320 0.002 0.000 0.276 297 K C 0.975 177.615 176.600 0.067 0.000 1.022 297 K CA -0.723 55.576 56.287 0.019 0.000 0.946 297 K CB 1.027 33.568 32.500 0.068 0.000 1.000 297 K HN 0.320 nan 8.250 nan 0.000 0.468 298 I N 4.073 124.654 120.570 0.020 0.000 2.406 298 I HA -0.050 4.121 4.170 0.002 0.000 0.293 298 I C 1.284 177.563 176.117 0.270 0.000 1.101 298 I CA -0.019 61.313 61.300 0.052 0.000 1.334 298 I CB -0.065 37.723 38.000 -0.355 0.000 1.421 298 I HN 0.553 nan 8.210 nan 0.000 0.513 299 F N 8.119 128.234 119.950 0.275 0.000 2.335 299 F HA 0.146 4.674 4.527 0.001 0.000 0.296 299 F C 0.204 176.255 175.800 0.418 0.000 1.091 299 F CA 0.513 58.728 58.000 0.358 0.000 1.399 299 F CB 0.353 39.632 39.000 0.464 0.000 1.067 299 F HN 0.272 nan 8.300 nan 0.000 0.520 300 F N 0.187 120.258 119.950 0.202 0.000 2.635 300 F HA 0.528 5.055 4.527 0.001 0.000 0.314 300 F C -1.963 173.907 175.800 0.117 0.000 1.119 300 F CA -1.399 56.644 58.000 0.072 0.000 1.000 300 F CB 1.385 40.408 39.000 0.038 0.000 1.278 300 F HN -0.340 nan 8.300 nan 0.000 0.446 301 V N 5.713 125.167 119.914 -0.767 0.000 2.569 301 V HA 0.896 5.017 4.120 0.002 0.000 0.301 301 V C -1.272 174.239 176.094 -0.971 0.000 1.044 301 V CA -0.063 61.783 62.300 -0.756 0.000 0.874 301 V CB 1.382 32.930 31.823 -0.458 0.000 1.002 301 V HN 1.204 nan 8.190 nan 0.000 0.424 302 A N 6.955 129.290 122.820 -0.808 0.000 2.324 302 A HA 0.921 5.242 4.320 0.002 0.000 0.330 302 A C -1.015 176.365 177.584 -0.341 0.000 1.165 302 A CA -0.523 51.223 52.037 -0.485 0.000 0.813 302 A CB 1.117 20.021 19.000 -0.160 0.000 1.197 302 A HN 0.784 nan 8.150 nan 0.000 0.484 303 I N 2.529 122.922 120.570 -0.294 0.000 2.382 303 I HA 0.307 4.478 4.170 0.002 0.000 0.286 303 I C -0.984 174.912 176.117 -0.370 0.000 1.002 303 I CA -0.083 60.994 61.300 -0.371 0.000 1.135 303 I CB 1.756 39.593 38.000 -0.272 0.000 1.288 303 I HN 0.442 nan 8.210 nan 0.000 0.448 304 D N 5.830 125.989 120.400 -0.402 0.000 2.192 304 D HA 0.365 5.006 4.640 0.002 0.000 0.246 304 D C -0.536 175.551 176.300 -0.355 0.000 1.042 304 D CA -0.513 53.255 54.000 -0.386 0.000 0.847 304 D CB 2.456 43.092 40.800 -0.273 0.000 1.186 304 D HN 0.174 nan 8.370 nan 0.000 0.461 305 L N 2.454 123.471 121.223 -0.345 0.000 2.313 305 L HA 0.251 4.592 4.340 0.002 0.000 0.282 305 L C -0.612 176.216 176.870 -0.071 0.000 1.092 305 L CA -0.138 54.616 54.840 -0.142 0.000 0.831 305 L CB 0.224 42.313 42.059 0.051 0.000 1.159 305 L HN 0.262 nan 8.230 nan 0.000 0.442 306 L N 4.926 126.111 121.223 -0.064 0.000 2.418 306 L HA 0.319 4.660 4.340 0.002 0.000 0.265 306 L C 1.568 178.446 176.870 0.014 0.000 1.143 306 L CA -0.036 54.785 54.840 -0.032 0.000 0.809 306 L CB 1.080 43.112 42.059 -0.046 0.000 1.124 306 L HN 0.857 nan 8.230 nan 0.000 0.456 307 A N 1.720 124.554 122.820 0.024 0.000 1.930 307 A HA 0.162 4.483 4.320 0.002 0.000 0.217 307 A C 1.049 178.644 177.584 0.018 0.000 1.175 307 A CA 1.873 53.929 52.037 0.033 0.000 0.627 307 A CB -0.357 18.663 19.000 0.033 0.000 0.815 307 A HN 0.875 nan 8.150 nan 0.000 0.443 308 S N -2.256 113.450 115.700 0.010 0.000 2.615 308 S HA 0.566 5.037 4.470 0.002 0.000 0.269 308 S C -2.363 172.239 174.600 0.004 0.000 1.161 308 S CA -0.802 57.402 58.200 0.007 0.000 0.817 308 S CB 0.163 63.368 63.200 0.008 0.000 1.131 308 S HN -0.160 nan 8.310 nan 0.000 0.467 309 P HA -0.049 nan 4.420 nan 0.000 0.223 309 P C 0.639 177.944 177.300 0.009 0.000 1.144 309 P CA 0.787 63.892 63.100 0.007 0.000 0.783 309 P CB 0.189 31.894 31.700 0.008 0.000 0.771 310 K N -0.714 119.691 120.400 0.009 0.000 2.555 310 K HA -0.006 4.315 4.320 0.002 0.000 0.193 310 K C 1.726 178.332 176.600 0.010 0.000 1.032 310 K CA 0.922 57.215 56.287 0.010 0.000 1.004 310 K CB -0.540 31.966 32.500 0.010 0.000 0.804 310 K HN 0.292 nan 8.250 nan 0.000 0.496 311 E N 0.762 120.967 120.200 0.007 0.000 2.452 311 E HA 0.144 4.495 4.350 0.002 0.000 0.197 311 E C 1.047 177.647 176.600 0.001 0.000 1.022 311 E CA 0.020 56.422 56.400 0.003 0.000 0.890 311 E CB -0.173 29.526 29.700 -0.002 0.000 0.918 311 E HN 0.147 nan 8.360 nan 0.000 0.496 312 L N 0.000 121.227 121.223 0.007 0.000 2.949 312 L HA 0.000 4.341 4.340 0.002 0.000 0.249 312 L CA 0.000 54.849 54.840 0.014 0.000 0.813 312 L CB 0.000 42.073 42.059 0.024 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502