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 2q4l_1_A DATA FIRST_RESID 23 DATA SEQUENCE PELRKDPVTN RWVIFSPXXX XXXXXFKSKX XXXXXXXXXS CPFCIGREQE DATA SEQUENCE CAPELFRVPD HDPNWKLRVI ENLYPALSRN LETXXXXXXX XXXRTIVGFG DATA SEQUENCE FHDVVIESPV HSIQLSDIDP VGIGDILIAY KKRINQIAQH DSINYIQVFK DATA SEQUENCE NQGASAGASM SHSHSQMMAL PVVPPTVSSR LDGTKDYFEE TGKCCLCEAK DATA SEQUENCE SKHFVIDESS HFVSVAPFAA TYPFEIWIIP KDHSSHFHHL DDVKAVDLGG DATA SEQUENCE LLKLMLQKIA KQLNDPPYNY MIHTSPLKVT ESQLPYTHWF LQIVPQLSGV DATA SEQUENCE GGFEIGTGCY INPVFPEDVA KVMREVSLT 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 23 P HA 0.000 nan 4.420 nan 0.000 0.216 23 P C 0.000 177.394 177.300 0.156 0.000 1.155 23 P CA 0.000 63.218 63.100 0.198 0.000 0.800 23 P CB 0.000 31.761 31.700 0.102 0.000 0.726 24 E N 1.777 122.090 120.200 0.188 0.000 2.447 24 E HA 0.600 4.950 4.350 -0.000 0.000 0.279 24 E C -1.514 175.182 176.600 0.160 0.000 1.053 24 E CA -1.172 55.314 56.400 0.145 0.000 0.840 24 E CB 0.956 30.758 29.700 0.171 0.000 1.409 24 E HN 0.074 nan 8.360 nan 0.000 0.461 25 L N 1.501 122.803 121.223 0.131 0.000 2.296 25 L HA 0.542 4.882 4.340 -0.000 0.000 0.286 25 L C -0.091 177.080 176.870 0.501 0.000 1.023 25 L CA -0.435 54.531 54.840 0.209 0.000 0.812 25 L CB 0.886 42.887 42.059 -0.097 0.000 1.223 25 L HN 0.593 nan 8.230 nan 0.000 0.421 26 R N 2.348 123.176 120.500 0.546 0.000 2.562 26 R HA 0.576 4.916 4.340 -0.000 0.000 0.298 26 R C -0.609 175.888 176.300 0.327 0.000 0.961 26 R CA -0.773 55.607 56.100 0.468 0.000 0.881 26 R CB 3.111 33.454 30.300 0.072 0.000 1.159 26 R HN 0.465 nan 8.270 nan 0.000 0.450 27 K N 1.095 121.500 120.400 0.009 0.000 2.340 27 K HA 0.291 4.611 4.320 -0.000 0.000 0.244 27 K C -1.480 175.028 176.600 -0.153 0.000 0.973 27 K CA -0.654 55.376 56.287 -0.428 0.000 0.828 27 K CB 1.813 33.454 32.500 -1.431 0.000 1.226 27 K HN 0.497 nan 8.250 nan 0.000 0.437 28 D N 2.224 122.530 120.400 -0.157 0.000 2.857 28 D HA 0.263 4.903 4.640 -0.000 0.000 0.227 28 D C -2.207 174.030 176.300 -0.105 0.000 1.192 28 D CA -2.054 51.906 54.000 -0.067 0.000 0.857 28 D CB 2.346 43.205 40.800 0.099 0.000 1.645 28 D HN 0.160 nan 8.370 nan 0.000 0.482 29 P HA -0.130 nan 4.420 nan 0.000 0.215 29 P C 1.667 178.961 177.300 -0.009 0.000 1.157 29 P CA 0.755 63.797 63.100 -0.096 0.000 0.874 29 P CB 0.424 32.048 31.700 -0.126 0.000 0.790 30 V N 0.014 119.945 119.914 0.028 0.000 2.231 30 V HA -0.308 3.811 4.120 -0.000 0.000 0.248 30 V C 2.612 178.757 176.094 0.084 0.000 1.054 30 V CA 2.948 65.275 62.300 0.045 0.000 1.015 30 V CB -2.070 29.711 31.823 -0.070 0.000 0.638 30 V HN 0.327 nan 8.190 nan 0.000 0.444 31 T N -2.796 111.826 114.554 0.113 0.000 2.942 31 T HA -0.096 4.254 4.350 -0.000 0.000 0.265 31 T C 1.303 176.030 174.700 0.046 0.000 1.062 31 T CA 1.079 63.246 62.100 0.112 0.000 1.139 31 T CB -0.501 68.445 68.868 0.130 0.000 0.883 31 T HN 0.487 nan 8.240 nan 0.000 0.468 32 N N 1.158 119.852 118.700 -0.010 0.000 2.741 32 N HA -0.207 4.533 4.740 -0.000 0.000 0.251 32 N C -0.167 175.289 175.510 -0.090 0.000 1.112 32 N CA 1.358 54.371 53.050 -0.061 0.000 0.750 32 N CB -1.217 37.259 38.487 -0.019 0.000 1.119 32 N HN 0.988 nan 8.380 nan 0.000 0.561 33 R N -1.763 118.682 120.500 -0.092 0.000 2.808 33 R HA 0.636 4.976 4.340 -0.000 0.000 0.272 33 R C -1.020 175.226 176.300 -0.089 0.000 0.995 33 R CA -0.988 55.074 56.100 -0.064 0.000 0.917 33 R CB 0.549 30.876 30.300 0.044 0.000 1.217 33 R HN 0.082 nan 8.270 nan 0.000 0.471 34 W N 1.130 122.452 121.300 0.036 0.000 2.237 34 W HA 0.538 5.198 4.660 -0.000 0.000 0.335 34 W C -0.099 176.421 176.519 0.002 0.000 1.230 34 W CA -0.304 57.059 57.345 0.031 0.000 1.253 34 W CB 1.460 30.941 29.460 0.034 0.000 1.129 34 W HN 0.317 nan 8.180 nan 0.000 0.590 35 V N 4.046 124.099 119.914 0.232 0.000 2.962 35 V HA 0.583 4.703 4.120 -0.000 0.000 0.313 35 V C -0.908 175.150 176.094 -0.060 0.000 1.099 35 V CA -1.277 61.022 62.300 -0.001 0.000 0.971 35 V CB 1.892 33.564 31.823 -0.250 0.000 1.028 35 V HN 0.406 nan 8.190 nan 0.000 0.430 36 I N 5.106 125.580 120.570 -0.160 0.000 2.339 36 I HA 0.408 4.578 4.170 -0.000 0.000 0.290 36 I C -1.145 174.748 176.117 -0.374 0.000 0.994 36 I CA -0.220 60.989 61.300 -0.151 0.000 1.191 36 I CB 1.415 39.368 38.000 -0.079 0.000 1.343 36 I HN 0.463 nan 8.210 nan 0.000 0.458 37 F N 4.154 123.957 119.950 -0.244 0.000 2.415 37 F HA 0.371 4.898 4.527 0.000 0.000 0.348 37 F C 0.418 176.031 175.800 -0.311 0.000 1.119 37 F CA -0.094 57.603 58.000 -0.505 0.000 1.069 37 F CB 1.554 39.915 39.000 -1.066 0.000 1.124 37 F HN 0.260 nan 8.300 nan 0.000 0.472 38 S N 5.193 120.855 115.700 -0.064 0.000 2.496 38 S HA 0.297 4.767 4.470 -0.000 0.000 0.221 38 S C -2.359 172.317 174.600 0.128 0.000 1.260 38 S CA -1.024 57.211 58.200 0.059 0.000 1.181 38 S CB 0.900 64.103 63.200 0.005 0.000 1.136 38 S HN 0.360 nan 8.310 nan 0.000 0.467 49 K N 0.624 121.041 120.400 0.028 0.000 2.430 49 K HA 0.613 4.933 4.320 -0.000 0.000 0.268 49 K C -0.060 176.543 176.600 0.005 0.000 1.043 49 K CA -0.910 55.369 56.287 -0.013 0.000 0.899 49 K CB 1.838 34.323 32.500 -0.024 0.000 1.472 49 K HN 0.508 nan 8.250 nan 0.000 0.451 50 S N 0.042 115.742 115.700 -0.000 0.000 2.629 50 S HA 0.203 4.673 4.470 -0.000 0.000 0.250 50 S C -0.248 174.360 174.600 0.012 0.000 1.318 50 S CA 0.437 58.645 58.200 0.014 0.000 0.970 50 S CB 0.360 63.569 63.200 0.016 0.000 0.996 50 S HN 0.390 nan 8.310 nan 0.000 0.563 63 C N 2.006 121.147 119.300 -0.265 0.000 3.268 63 C HA 0.608 5.068 4.460 -0.000 0.000 0.374 63 C C -2.190 172.728 174.990 -0.120 0.000 1.126 63 C CA -0.438 58.439 59.018 -0.236 0.000 1.162 63 C CB 1.202 28.736 27.740 -0.345 0.000 1.503 63 C HN 0.713 nan 8.230 nan 0.000 0.538 64 P HA -0.049 nan 4.420 nan 0.000 0.227 64 P C 0.783 178.246 177.300 0.271 0.000 1.145 64 P CA 1.401 64.544 63.100 0.072 0.000 0.769 64 P CB -0.121 31.621 31.700 0.070 0.000 0.769 65 F N -1.041 118.776 119.950 -0.222 0.000 2.695 65 F HA 0.159 4.686 4.527 -0.000 0.000 0.303 65 F C 1.557 177.175 175.800 -0.302 0.000 1.091 65 F CA -1.325 56.528 58.000 -0.247 0.000 1.300 65 F CB -0.755 38.102 39.000 -0.238 0.000 1.071 65 F HN -0.101 nan 8.300 nan 0.000 0.578 66 C N 0.868 120.108 119.300 -0.099 0.000 2.520 66 C HA 0.358 4.817 4.460 -0.000 0.000 0.376 66 C C 1.175 176.332 174.990 0.279 0.000 1.268 66 C CA -1.359 57.711 59.018 0.088 0.000 2.414 66 C CB 0.624 28.385 27.740 0.035 0.000 2.521 66 C HN 0.266 nan 8.230 nan 0.000 0.618 67 I N 1.940 122.782 120.570 0.454 0.000 2.775 67 I HA 0.352 4.521 4.170 -0.000 0.000 0.290 67 I C 1.275 177.536 176.117 0.239 0.000 1.203 67 I CA 2.133 63.748 61.300 0.525 0.000 1.433 67 I CB 0.336 38.656 38.000 0.533 0.000 1.354 67 I HN 1.017 nan 8.210 nan 0.000 0.579 68 G N 6.770 115.669 108.800 0.164 0.000 2.490 68 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.214 68 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.214 68 G C 0.968 175.883 174.900 0.025 0.000 1.151 68 G CA 0.148 45.294 45.100 0.076 0.000 0.684 68 G HN 0.625 nan 8.290 nan 0.000 0.518 69 R N 1.331 121.846 120.500 0.025 0.000 2.335 69 R HA 0.261 4.601 4.340 -0.000 0.000 0.223 69 R C 1.309 177.589 176.300 -0.034 0.000 0.940 69 R CA 0.425 56.523 56.100 -0.003 0.000 1.086 69 R CB -0.028 30.274 30.300 0.004 0.000 1.073 69 R HN 0.566 nan 8.270 nan 0.000 0.504 70 E N 0.979 121.137 120.200 -0.069 0.000 2.501 70 E HA -0.227 4.123 4.350 -0.000 0.000 0.203 70 E C 1.401 177.920 176.600 -0.136 0.000 1.072 70 E CA 0.696 57.001 56.400 -0.158 0.000 0.885 70 E CB 0.043 29.595 29.700 -0.247 0.000 0.813 70 E HN 0.343 nan 8.360 nan 0.000 0.556 71 Q N 0.162 119.910 119.800 -0.086 0.000 2.282 71 Q HA 0.008 4.348 4.340 -0.000 0.000 0.206 71 Q C 0.900 176.864 176.000 -0.059 0.000 0.878 71 Q CA 0.061 55.819 55.803 -0.074 0.000 0.944 71 Q CB 0.544 29.248 28.738 -0.057 0.000 1.100 71 Q HN 0.232 nan 8.270 nan 0.000 0.509 72 E N -0.976 119.195 120.200 -0.050 0.000 2.472 72 E HA 0.083 4.432 4.350 -0.000 0.000 0.196 72 E C -0.061 176.523 176.600 -0.028 0.000 1.033 72 E CA -0.263 56.121 56.400 -0.027 0.000 0.886 72 E CB 0.712 30.410 29.700 -0.002 0.000 0.944 72 E HN 0.272 nan 8.360 nan 0.000 0.492 73 C N 1.182 120.443 119.300 -0.065 0.000 2.347 73 C HA 0.660 5.120 4.460 -0.000 0.000 0.366 73 C C 1.048 175.968 174.990 -0.117 0.000 1.241 73 C CA -1.009 57.953 59.018 -0.093 0.000 2.360 73 C CB 0.749 28.367 27.740 -0.204 0.000 2.290 73 C HN 0.379 nan 8.230 nan 0.000 0.587 74 A N 1.578 124.319 122.820 -0.132 0.000 2.386 74 A HA 0.455 4.775 4.320 -0.000 0.000 0.246 74 A C -2.334 175.169 177.584 -0.135 0.000 1.089 74 A CA -0.603 51.355 52.037 -0.133 0.000 0.790 74 A CB -0.970 17.943 19.000 -0.144 0.000 1.042 74 A HN 0.763 nan 8.150 nan 0.000 0.497 75 P HA -0.038 nan 4.420 nan 0.000 0.259 75 P C -0.297 176.931 177.300 -0.120 0.000 1.155 75 P CA 0.679 63.723 63.100 -0.094 0.000 0.759 75 P CB 0.240 31.901 31.700 -0.066 0.000 0.753 76 E N 2.511 122.642 120.200 -0.116 0.000 2.313 76 E HA 0.093 4.442 4.350 -0.000 0.000 0.276 76 E C 0.150 176.677 176.600 -0.120 0.000 1.031 76 E CA -0.417 55.894 56.400 -0.149 0.000 0.857 76 E CB 0.453 30.081 29.700 -0.120 0.000 1.040 76 E HN 0.259 nan 8.360 nan 0.000 0.408 77 L N 4.987 126.095 121.223 -0.191 0.000 2.408 77 L HA 0.265 4.604 4.340 -0.000 0.000 0.215 77 L C -0.112 176.776 176.870 0.030 0.000 1.081 77 L CA 0.529 55.306 54.840 -0.104 0.000 0.840 77 L CB -0.123 41.850 42.059 -0.143 0.000 1.002 77 L HN 0.620 nan 8.230 nan 0.000 0.468 78 F N -2.195 117.660 119.950 -0.158 0.000 2.985 78 F HA 0.514 5.041 4.527 -0.000 0.000 0.332 78 F C -1.045 174.664 175.800 -0.151 0.000 1.126 78 F CA -2.035 55.841 58.000 -0.205 0.000 0.884 78 F CB 0.551 39.449 39.000 -0.170 0.000 1.361 78 F HN -0.076 nan 8.300 nan 0.000 0.450 79 R N 0.756 121.390 120.500 0.223 0.000 2.831 79 R HA 0.962 5.302 4.340 -0.000 0.000 0.266 79 R C -2.348 174.105 176.300 0.254 0.000 1.051 79 R CA -1.275 54.924 56.100 0.165 0.000 0.943 79 R CB 2.204 32.538 30.300 0.058 0.000 1.228 79 R HN 0.692 nan 8.270 nan 0.000 0.467 80 V N 1.046 121.104 119.914 0.240 0.000 2.623 80 V HA 0.422 4.541 4.120 -0.000 0.000 0.304 80 V C -2.450 173.764 176.094 0.201 0.000 1.054 80 V CA -2.064 60.350 62.300 0.190 0.000 0.882 80 V CB 2.106 34.030 31.823 0.167 0.000 1.002 80 V HN 0.715 nan 8.190 nan 0.000 0.424 81 P HA 0.141 nan 4.420 nan 0.000 0.272 81 P C -0.514 176.853 177.300 0.111 0.000 1.240 81 P CA -0.333 62.828 63.100 0.102 0.000 0.791 81 P CB 0.412 32.158 31.700 0.078 0.000 0.978 82 D N 0.099 120.538 120.400 0.066 0.000 2.752 82 D HA -0.177 4.463 4.640 -0.000 0.000 0.225 82 D C 0.033 176.410 176.300 0.129 0.000 1.104 82 D CA 0.835 54.866 54.000 0.052 0.000 0.832 82 D CB -0.406 40.404 40.800 0.015 0.000 1.161 82 D HN 0.447 nan 8.370 nan 0.000 0.505 83 H N 2.331 121.431 119.070 0.050 0.000 1.788 83 H HA -0.243 4.313 4.556 -0.000 0.000 0.331 83 H C -0.588 174.764 175.328 0.041 0.000 0.844 83 H CA 0.352 56.419 56.048 0.032 0.000 1.088 83 H CB -0.276 29.494 29.762 0.014 0.000 1.552 83 H HN 0.326 nan 8.280 nan 0.000 0.299 84 D N 1.545 122.060 120.400 0.192 0.000 2.308 84 D HA 0.107 4.747 4.640 -0.000 0.000 0.242 84 D C -1.437 174.968 176.300 0.174 0.000 1.059 84 D CA -2.507 51.581 54.000 0.146 0.000 0.830 84 D CB 1.531 42.413 40.800 0.136 0.000 1.161 84 D HN 0.103 nan 8.370 nan 0.000 0.494 85 P HA -0.064 nan 4.420 nan 0.000 0.228 85 P C -0.243 177.211 177.300 0.255 0.000 1.151 85 P CA 0.468 63.663 63.100 0.158 0.000 0.770 85 P CB 0.334 32.084 31.700 0.083 0.000 0.786 86 N N 0.680 119.503 118.700 0.206 0.000 2.839 86 N HA 0.040 4.780 4.740 -0.000 0.000 0.314 86 N C 0.437 176.035 175.510 0.145 0.000 1.449 86 N CA -0.410 52.724 53.050 0.140 0.000 1.050 86 N CB -0.231 38.297 38.487 0.069 0.000 1.364 86 N HN 0.359 nan 8.380 nan 0.000 0.512 87 W N 0.862 122.185 121.300 0.037 0.000 2.123 87 W HA 0.184 4.844 4.660 -0.000 0.000 0.351 87 W C 0.038 176.580 176.519 0.040 0.000 1.292 87 W CA -0.202 57.169 57.345 0.042 0.000 1.263 87 W CB 0.319 29.807 29.460 0.047 0.000 1.165 87 W HN -0.043 nan 8.180 nan 0.000 0.590 88 K N 1.013 121.479 120.400 0.109 0.000 2.435 88 K HA 0.219 4.539 4.320 -0.000 0.000 0.199 88 K C -0.326 176.312 176.600 0.064 0.000 1.153 88 K CA 0.222 56.464 56.287 -0.077 0.000 0.974 88 K CB 0.318 32.810 32.500 -0.013 0.000 0.997 88 K HN 0.418 nan 8.250 nan 0.000 0.547 89 L N -1.980 119.490 121.223 0.412 0.000 2.947 89 L HA 0.572 4.912 4.340 -0.000 0.000 0.267 89 L C -2.084 175.032 176.870 0.410 0.000 1.004 89 L CA -1.065 54.040 54.840 0.442 0.000 0.937 89 L CB 1.431 43.609 42.059 0.197 0.000 1.496 89 L HN 0.024 nan 8.230 nan 0.000 0.409 90 R N 0.335 120.952 120.500 0.195 0.000 2.709 90 R HA 0.805 5.145 4.340 -0.000 0.000 0.270 90 R C -1.533 174.619 176.300 -0.246 0.000 1.038 90 R CA -0.635 55.416 56.100 -0.081 0.000 0.872 90 R CB 1.807 31.951 30.300 -0.259 0.000 1.259 90 R HN 1.236 nan 8.270 nan 0.000 0.473 91 V N 0.120 119.726 119.914 -0.513 0.000 2.459 91 V HA 0.797 4.917 4.120 -0.000 0.000 0.295 91 V C 0.156 175.957 176.094 -0.488 0.000 1.029 91 V CA -0.622 61.353 62.300 -0.542 0.000 0.874 91 V CB 1.181 32.517 31.823 -0.811 0.000 0.985 91 V HN 0.791 nan 8.190 nan 0.000 0.438 92 I N 0.881 121.233 120.570 -0.363 0.000 3.206 92 I HA 0.704 4.874 4.170 -0.000 0.000 0.313 92 I C 0.391 176.369 176.117 -0.233 0.000 1.103 92 I CA -0.962 60.154 61.300 -0.306 0.000 0.985 92 I CB 2.074 39.866 38.000 -0.347 0.000 1.240 92 I HN 0.612 nan 8.210 nan 0.000 0.464 93 E N 1.254 121.341 120.200 -0.187 0.000 4.505 93 E HA 0.159 4.509 4.350 -0.000 0.000 0.553 93 E C -0.317 176.181 176.600 -0.170 0.000 1.022 93 E CA -0.231 56.083 56.400 -0.142 0.000 3.619 93 E CB 0.182 29.817 29.700 -0.108 0.000 2.034 93 E HN 0.564 nan 8.360 nan 0.000 0.479 94 N N 0.173 118.770 118.700 -0.172 0.000 2.752 94 N HA -0.006 4.733 4.740 -0.000 0.000 0.268 94 N C -0.092 175.298 175.510 -0.201 0.000 1.190 94 N CA -0.096 52.818 53.050 -0.227 0.000 0.897 94 N CB 1.242 39.454 38.487 -0.460 0.000 1.515 94 N HN 0.275 nan 8.380 nan 0.000 0.567 95 L N 4.200 125.279 121.223 -0.240 0.000 2.051 95 L HA -0.042 4.298 4.340 -0.000 0.000 0.214 95 L C -0.215 176.293 176.870 -0.602 0.000 1.076 95 L CA 2.103 56.669 54.840 -0.458 0.000 0.758 95 L CB -0.482 41.215 42.059 -0.604 0.000 0.890 95 L HN 0.598 nan 8.230 nan 0.000 0.433 96 Y N 0.790 121.073 120.300 -0.028 0.000 2.748 96 Y HA 0.404 4.954 4.550 -0.000 0.000 0.359 96 Y C -2.026 173.889 175.900 0.026 0.000 1.030 96 Y CA -2.471 55.631 58.100 0.003 0.000 1.169 96 Y CB -0.070 38.396 38.460 0.011 0.000 1.127 96 Y HN 0.159 nan 8.280 nan 0.000 0.644 97 P HA 0.103 nan 4.420 nan 0.000 0.272 97 P C 0.397 177.898 177.300 0.335 0.000 1.230 97 P CA 0.080 63.353 63.100 0.290 0.000 0.788 97 P CB 1.816 33.618 31.700 0.169 0.000 0.949 98 A N 2.146 125.218 122.820 0.420 0.000 2.072 98 A HA 0.175 4.495 4.320 -0.000 0.000 0.216 98 A C 1.026 178.609 177.584 -0.002 0.000 1.156 98 A CA 0.829 52.912 52.037 0.076 0.000 0.701 98 A CB -0.354 18.570 19.000 -0.127 0.000 0.816 98 A HN 0.515 nan 8.150 nan 0.000 0.458 99 L N -0.917 120.301 121.223 -0.009 0.000 2.482 99 L HA 0.368 4.708 4.340 -0.000 0.000 0.263 99 L C -0.398 176.427 176.870 -0.075 0.000 0.957 99 L CA -0.546 54.240 54.840 -0.090 0.000 0.836 99 L CB 2.313 44.244 42.059 -0.213 0.000 1.324 99 L HN 0.060 nan 8.230 nan 0.000 0.406 100 S N 1.426 117.085 115.700 -0.068 0.000 2.525 100 S HA 0.309 4.779 4.470 -0.000 0.000 0.278 100 S C 0.940 175.505 174.600 -0.059 0.000 1.234 100 S CA -0.640 57.545 58.200 -0.025 0.000 1.058 100 S CB 0.957 64.175 63.200 0.031 0.000 0.983 100 S HN 0.769 nan 8.310 nan 0.000 0.495 101 R N 3.326 123.818 120.500 -0.014 0.000 2.310 101 R HA 0.197 4.537 4.340 -0.000 0.000 0.202 101 R C -0.123 176.293 176.300 0.193 0.000 0.933 101 R CA 0.279 56.409 56.100 0.050 0.000 1.054 101 R CB -0.283 30.163 30.300 0.243 0.000 0.985 101 R HN 0.438 nan 8.270 nan 0.000 0.489 102 N N 1.037 119.811 118.700 0.123 0.000 2.376 102 N HA 0.162 4.902 4.740 -0.000 0.000 0.249 102 N C -0.076 175.469 175.510 0.059 0.000 1.140 102 N CA 0.161 53.259 53.050 0.080 0.000 0.870 102 N CB 0.877 39.394 38.487 0.049 0.000 1.124 102 N HN 0.312 nan 8.380 nan 0.000 0.505 103 L N -0.387 120.895 121.223 0.100 0.000 3.519 103 L HA 0.202 4.542 4.340 -0.000 0.000 0.323 103 L C 0.317 177.101 176.870 -0.144 0.000 1.289 103 L CA -0.124 54.734 54.840 0.030 0.000 1.039 103 L CB 0.702 42.814 42.059 0.088 0.000 1.438 103 L HN -0.030 nan 8.230 nan 0.000 0.619 104 E N 2.141 122.031 120.200 -0.518 0.000 3.111 104 E HA -0.047 4.303 4.350 -0.000 0.000 0.230 104 E C -0.223 175.975 176.600 -0.670 0.000 1.035 104 E CA 0.580 56.127 56.400 -1.422 0.000 0.944 104 E CB 0.305 29.274 29.700 -1.218 0.000 0.919 104 E HN 0.132 nan 8.360 nan 0.000 0.554 117 T N 0.145 114.702 114.554 0.005 0.000 2.853 117 T HA 0.659 5.009 4.350 -0.000 0.000 0.311 117 T C -1.728 172.978 174.700 0.010 0.000 1.307 117 T CA -0.498 61.606 62.100 0.006 0.000 1.019 117 T CB 1.510 70.381 68.868 0.005 0.000 1.264 117 T HN 0.128 nan 8.240 nan 0.000 0.497 118 I N 3.573 124.150 120.570 0.012 0.000 2.586 118 I HA 0.341 4.511 4.170 -0.000 0.000 0.288 118 I C 0.302 176.433 176.117 0.023 0.000 1.147 118 I CA -1.387 59.925 61.300 0.019 0.000 1.047 118 I CB 2.198 40.212 38.000 0.024 0.000 1.244 118 I HN 0.665 nan 8.210 nan 0.000 0.429 119 V N 2.372 122.303 119.914 0.029 0.000 2.843 119 V HA 0.087 4.207 4.120 -0.000 0.000 0.305 119 V C 1.287 177.410 176.094 0.049 0.000 1.120 119 V CA 0.258 62.579 62.300 0.035 0.000 1.254 119 V CB 0.444 32.289 31.823 0.036 0.000 0.901 119 V HN 1.028 nan 8.190 nan 0.000 0.503 120 G N 4.362 113.181 108.800 0.032 0.000 3.324 120 G HA2 0.060 4.020 3.960 -0.000 0.000 0.232 120 G HA3 0.060 4.020 3.960 -0.000 0.000 0.232 120 G C -0.060 174.838 174.900 -0.004 0.000 1.213 120 G CA -0.189 44.915 45.100 0.006 0.000 1.637 120 G HN 0.946 nan 8.290 nan 0.000 0.572 121 F N 1.512 121.399 119.950 -0.104 0.000 2.443 121 F HA 0.600 5.127 4.527 -0.000 0.000 0.353 121 F C 0.570 176.225 175.800 -0.242 0.000 1.101 121 F CA -0.096 57.799 58.000 -0.174 0.000 1.226 121 F CB 1.123 40.015 39.000 -0.180 0.000 1.140 121 F HN 0.259 nan 8.300 nan 0.000 0.557 122 G N 3.909 111.751 108.800 -1.596 0.000 2.342 122 G HA2 0.421 4.381 3.960 -0.000 0.000 0.297 122 G HA3 0.421 4.381 3.960 -0.000 0.000 0.297 122 G C -2.328 171.845 174.900 -1.210 0.000 1.313 122 G CA -0.971 43.256 45.100 -1.455 0.000 0.830 122 G HN 0.440 nan 8.290 nan 0.000 0.506 123 F N 0.884 120.595 119.950 -0.399 0.000 2.445 123 F HA 0.468 4.996 4.527 0.000 0.000 0.348 123 F C 0.135 175.889 175.800 -0.078 0.000 1.125 123 F CA -0.667 57.212 58.000 -0.202 0.000 0.983 123 F CB 1.957 40.854 39.000 -0.171 0.000 1.198 123 F HN 0.533 nan 8.300 nan 0.000 0.436 124 H N 3.967 123.048 119.070 0.019 0.000 2.690 124 H HA 0.323 4.879 4.556 -0.000 0.000 0.280 124 H C -1.156 174.160 175.328 -0.020 0.000 1.138 124 H CA -0.714 55.327 56.048 -0.012 0.000 1.241 124 H CB 0.347 30.101 29.762 -0.012 0.000 1.394 124 H HN 0.549 nan 8.280 nan 0.000 0.489 125 D N 3.721 124.193 120.400 0.120 0.000 2.299 125 D HA 0.271 4.911 4.640 -0.000 0.000 0.243 125 D C -0.415 175.839 176.300 -0.076 0.000 0.982 125 D CA -0.599 53.377 54.000 -0.039 0.000 0.924 125 D CB 2.993 43.748 40.800 -0.075 0.000 1.238 125 D HN 0.195 nan 8.370 nan 0.000 0.484 126 V N 0.829 120.667 119.914 -0.127 0.000 2.555 126 V HA 0.399 4.519 4.120 -0.000 0.000 0.302 126 V C -0.063 175.961 176.094 -0.116 0.000 1.038 126 V CA -0.860 61.385 62.300 -0.092 0.000 0.887 126 V CB 2.104 33.887 31.823 -0.067 0.000 0.991 126 V HN 0.279 nan 8.190 nan 0.000 0.434 127 V N 5.531 125.430 119.914 -0.026 0.000 2.350 127 V HA 0.442 4.562 4.120 -0.000 0.000 0.285 127 V C -0.061 176.095 176.094 0.102 0.000 1.014 127 V CA -0.351 61.956 62.300 0.012 0.000 0.831 127 V CB 1.446 33.342 31.823 0.121 0.000 1.000 127 V HN 0.688 nan 8.190 nan 0.000 0.433 128 I N 4.381 124.988 120.570 0.062 0.000 2.363 128 I HA 0.185 4.355 4.170 -0.000 0.000 0.292 128 I C 1.248 177.528 176.117 0.273 0.000 1.075 128 I CA 0.052 61.480 61.300 0.213 0.000 1.333 128 I CB 0.917 39.019 38.000 0.170 0.000 1.415 128 I HN 0.711 nan 8.210 nan 0.000 0.502 129 E N 3.513 123.848 120.200 0.226 0.000 2.482 129 E HA -0.013 4.337 4.350 -0.000 0.000 0.196 129 E C 0.469 177.114 176.600 0.074 0.000 1.047 129 E CA 0.161 56.642 56.400 0.136 0.000 0.869 129 E CB 0.248 30.010 29.700 0.103 0.000 0.836 129 E HN 0.574 nan 8.360 nan 0.000 0.520 130 S N -1.204 114.546 115.700 0.085 0.000 2.611 130 S HA 0.178 4.648 4.470 -0.000 0.000 0.270 130 S C -2.629 171.851 174.600 -0.200 0.000 1.131 130 S CA -1.097 57.020 58.200 -0.137 0.000 0.826 130 S CB 1.158 64.256 63.200 -0.169 0.000 1.095 130 S HN -0.271 nan 8.310 nan 0.000 0.461 131 P HA 0.203 nan 4.420 nan 0.000 0.224 131 P C -0.259 177.074 177.300 0.055 0.000 1.159 131 P CA 0.280 63.063 63.100 -0.528 0.000 0.824 131 P CB 0.064 31.110 31.700 -1.090 0.000 0.833 132 V N 1.333 121.210 119.914 -0.062 0.000 2.470 132 V HA -0.020 4.100 4.120 -0.000 0.000 0.276 132 V C 1.603 177.750 176.094 0.089 0.000 1.040 132 V CA 0.361 62.685 62.300 0.039 0.000 1.008 132 V CB 0.032 31.828 31.823 -0.045 0.000 0.990 132 V HN 0.137 nan 8.190 nan 0.000 0.477 133 H N 3.692 122.882 119.070 0.199 0.000 2.524 133 H HA -0.081 4.475 4.556 -0.000 0.000 0.282 133 H C 2.113 177.487 175.328 0.075 0.000 1.016 133 H CA 1.528 57.727 56.048 0.251 0.000 1.270 133 H CB 0.423 30.377 29.762 0.320 0.000 1.394 133 H HN 0.765 nan 8.280 nan 0.000 0.568 134 S N -0.751 114.981 115.700 0.054 0.000 2.486 134 S HA 0.104 4.573 4.470 -0.000 0.000 0.220 134 S C 0.761 175.331 174.600 -0.050 0.000 1.011 134 S CA -0.253 57.948 58.200 0.001 0.000 0.921 134 S CB 0.139 63.363 63.200 0.041 0.000 0.785 134 S HN 0.218 nan 8.310 nan 0.000 0.517 135 I N 2.419 122.944 120.570 -0.075 0.000 2.441 135 I HA 0.262 4.432 4.170 -0.000 0.000 0.287 135 I C 0.379 176.440 176.117 -0.093 0.000 1.049 135 I CA -0.351 60.905 61.300 -0.074 0.000 1.381 135 I CB 1.000 38.956 38.000 -0.074 0.000 1.409 135 I HN 0.281 nan 8.210 nan 0.000 0.523 136 Q N 3.415 123.189 119.800 -0.044 0.000 2.385 136 Q HA 0.295 4.635 4.340 -0.000 0.000 0.262 136 Q C 0.549 176.559 176.000 0.017 0.000 1.050 136 Q CA -0.968 54.829 55.803 -0.011 0.000 0.903 136 Q CB 1.500 30.254 28.738 0.027 0.000 1.325 136 Q HN 0.504 nan 8.270 nan 0.000 0.485 137 L N 0.458 121.721 121.223 0.066 0.000 2.456 137 L HA -0.091 4.249 4.340 -0.000 0.000 0.224 137 L C 1.900 178.791 176.870 0.035 0.000 1.148 137 L CA 1.610 56.492 54.840 0.069 0.000 0.825 137 L CB -0.270 41.873 42.059 0.141 0.000 0.937 137 L HN 0.616 nan 8.230 nan 0.000 0.450 138 S N -1.372 114.350 115.700 0.036 0.000 2.470 138 S HA -0.060 4.410 4.470 -0.000 0.000 0.225 138 S C 1.464 176.062 174.600 -0.003 0.000 1.006 138 S CA 0.814 59.016 58.200 0.004 0.000 0.934 138 S CB -0.165 63.041 63.200 0.011 0.000 0.778 138 S HN 0.562 nan 8.310 nan 0.000 0.517 139 D N 1.234 121.633 120.400 -0.001 0.000 2.216 139 D HA 0.144 4.784 4.640 -0.000 0.000 0.208 139 D C 0.729 177.020 176.300 -0.015 0.000 0.960 139 D CA 0.153 54.148 54.000 -0.009 0.000 0.861 139 D CB -0.320 40.472 40.800 -0.013 0.000 0.985 139 D HN 0.420 nan 8.370 nan 0.000 0.493 140 I N 3.740 124.300 120.570 -0.017 0.000 3.017 140 I HA -0.139 4.031 4.170 -0.000 0.000 0.310 140 I C 0.993 177.099 176.117 -0.019 0.000 1.220 140 I CA 0.222 61.509 61.300 -0.022 0.000 1.450 140 I CB 0.155 38.143 38.000 -0.019 0.000 1.317 140 I HN 0.055 nan 8.210 nan 0.000 0.570 141 D N 6.606 126.994 120.400 -0.020 0.000 2.372 141 D HA 0.072 4.712 4.640 -0.000 0.000 0.243 141 D C -2.133 174.158 176.300 -0.015 0.000 1.121 141 D CA -1.610 52.380 54.000 -0.016 0.000 0.898 141 D CB 0.954 41.745 40.800 -0.015 0.000 1.202 141 D HN 0.213 nan 8.370 nan 0.000 0.428 142 P HA -0.185 nan 4.420 nan 0.000 0.217 142 P C 1.622 178.914 177.300 -0.013 0.000 1.151 142 P CA 0.797 63.890 63.100 -0.012 0.000 0.849 142 P CB 0.223 31.920 31.700 -0.005 0.000 0.787 143 V N -0.751 119.157 119.914 -0.010 0.000 2.515 143 V HA -0.128 3.992 4.120 -0.000 0.000 0.250 143 V C 2.485 178.570 176.094 -0.016 0.000 1.058 143 V CA 2.351 64.645 62.300 -0.011 0.000 1.064 143 V CB -1.693 30.125 31.823 -0.008 0.000 0.675 143 V HN 0.192 nan 8.190 nan 0.000 0.461 144 G N -0.011 108.778 108.800 -0.019 0.000 2.394 144 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.215 144 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.215 144 G C 1.546 176.429 174.900 -0.028 0.000 1.165 144 G CA 0.730 45.816 45.100 -0.022 0.000 0.784 144 G HN 0.484 nan 8.290 nan 0.000 0.535 145 I N 1.428 121.981 120.570 -0.028 0.000 2.226 145 I HA -0.107 4.062 4.170 -0.000 0.000 0.245 145 I C 3.070 179.157 176.117 -0.050 0.000 1.100 145 I CA 0.967 62.245 61.300 -0.036 0.000 1.374 145 I CB -0.526 37.458 38.000 -0.027 0.000 1.057 145 I HN 0.235 nan 8.210 nan 0.000 0.413 146 G N 0.620 109.399 108.800 -0.034 0.000 2.442 146 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.219 146 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.219 146 G C 1.222 176.096 174.900 -0.043 0.000 1.141 146 G CA 1.067 46.149 45.100 -0.030 0.000 0.763 146 G HN 0.291 nan 8.290 nan 0.000 0.554 147 D N 0.510 120.887 120.400 -0.038 0.000 2.117 147 D HA -0.076 4.564 4.640 -0.000 0.000 0.197 147 D C 2.558 178.820 176.300 -0.064 0.000 0.987 147 D CA 0.509 54.492 54.000 -0.029 0.000 0.829 147 D CB -0.162 40.634 40.800 -0.007 0.000 0.961 147 D HN 0.410 nan 8.370 nan 0.000 0.460 148 I N 0.190 120.685 120.570 -0.124 0.000 2.163 148 I HA -0.225 3.945 4.170 -0.000 0.000 0.240 148 I C 2.378 178.160 176.117 -0.558 0.000 1.081 148 I CA 0.711 61.831 61.300 -0.300 0.000 1.353 148 I CB -0.258 37.567 38.000 -0.293 0.000 1.054 148 I HN -0.019 nan 8.210 nan 0.000 0.407 149 L N 0.393 121.412 121.223 -0.339 0.000 2.046 149 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 149 L C 2.508 179.403 176.870 0.042 0.000 1.077 149 L CA 1.096 55.882 54.840 -0.089 0.000 0.747 149 L CB -0.461 41.671 42.059 0.121 0.000 0.896 149 L HN 0.260 nan 8.230 nan 0.000 0.432 150 I N -0.036 120.518 120.570 -0.027 0.000 2.493 150 I HA -0.181 3.989 4.170 -0.000 0.000 0.254 150 I C 2.717 178.846 176.117 0.019 0.000 1.160 150 I CA 1.296 62.585 61.300 -0.019 0.000 1.445 150 I CB -1.401 36.577 38.000 -0.037 0.000 1.086 150 I HN 0.174 nan 8.210 nan 0.000 0.433 151 A N 0.328 123.162 122.820 0.023 0.000 1.897 151 A HA -0.190 4.130 4.320 -0.000 0.000 0.215 151 A C 2.153 179.900 177.584 0.271 0.000 1.181 151 A CA 1.015 53.134 52.037 0.136 0.000 0.620 151 A CB -0.792 18.291 19.000 0.138 0.000 0.821 151 A HN 0.280 nan 8.150 nan 0.000 0.443 152 Y N 0.454 120.872 120.300 0.197 0.000 2.114 152 Y HA -0.249 4.301 4.550 0.000 0.000 0.282 152 Y C 2.343 178.373 175.900 0.217 0.000 1.165 152 Y CA 1.331 59.547 58.100 0.193 0.000 1.148 152 Y CB -0.890 37.709 38.460 0.232 0.000 0.972 152 Y HN 0.417 nan 8.280 nan 0.000 0.504 153 K N 0.799 121.438 120.400 0.397 0.000 2.074 153 K HA -0.282 4.038 4.320 -0.000 0.000 0.209 153 K C 2.276 178.925 176.600 0.082 0.000 1.048 153 K CA 2.049 58.441 56.287 0.174 0.000 0.926 153 K CB -0.184 32.309 32.500 -0.013 0.000 0.713 153 K HN 0.257 nan 8.250 nan 0.000 0.444 154 K N 0.429 120.862 120.400 0.054 0.000 1.978 154 K HA -0.233 4.087 4.320 -0.000 0.000 0.214 154 K C 2.327 178.922 176.600 -0.009 0.000 1.049 154 K CA 1.818 58.061 56.287 -0.072 0.000 0.939 154 K CB -0.235 32.109 32.500 -0.260 0.000 0.721 154 K HN -0.030 nan 8.250 nan 0.000 0.441 155 R N 1.211 121.829 120.500 0.195 0.000 2.127 155 R HA -0.051 4.289 4.340 -0.000 0.000 0.238 155 R C 1.934 178.252 176.300 0.031 0.000 1.134 155 R CA 1.448 57.677 56.100 0.215 0.000 0.975 155 R CB -0.536 29.923 30.300 0.266 0.000 0.865 155 R HN 0.420 nan 8.270 nan 0.000 0.447 156 I N 0.102 120.678 120.570 0.009 0.000 2.353 156 I HA -0.184 3.986 4.170 -0.000 0.000 0.248 156 I C 1.803 177.802 176.117 -0.197 0.000 1.119 156 I CA 0.897 62.126 61.300 -0.118 0.000 1.417 156 I CB -0.362 37.566 38.000 -0.120 0.000 1.078 156 I HN 0.201 nan 8.210 nan 0.000 0.421 157 N N 0.694 119.319 118.700 -0.125 0.000 2.309 157 N HA -0.155 4.585 4.740 -0.000 0.000 0.182 157 N C 1.796 177.235 175.510 -0.120 0.000 1.018 157 N CA 1.111 54.094 53.050 -0.111 0.000 0.876 157 N CB 0.058 38.516 38.487 -0.049 0.000 0.972 157 N HN 0.516 nan 8.380 nan 0.000 0.434 158 Q N -0.009 119.724 119.800 -0.112 0.000 2.137 158 Q HA 0.073 4.413 4.340 -0.000 0.000 0.198 158 Q C 2.068 177.972 176.000 -0.159 0.000 0.960 158 Q CA 0.707 56.434 55.803 -0.126 0.000 0.847 158 Q CB 0.149 28.838 28.738 -0.081 0.000 0.915 158 Q HN 0.379 nan 8.270 nan 0.000 0.448 159 I N 1.088 121.600 120.570 -0.097 0.000 2.315 159 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 159 I C 2.375 178.516 176.117 0.040 0.000 1.117 159 I CA 0.759 62.095 61.300 0.060 0.000 1.404 159 I CB -0.411 37.600 38.000 0.018 0.000 1.071 159 I HN 0.130 nan 8.210 nan 0.000 0.419 160 A N 0.308 123.073 122.820 -0.092 0.000 2.084 160 A HA -0.232 4.088 4.320 -0.000 0.000 0.221 160 A C 2.202 179.725 177.584 -0.102 0.000 1.161 160 A CA 1.363 53.349 52.037 -0.085 0.000 0.653 160 A CB -0.394 18.537 19.000 -0.115 0.000 0.802 160 A HN 0.412 nan 8.150 nan 0.000 0.457 161 Q N 0.273 119.928 119.800 -0.242 0.000 2.291 161 Q HA -0.082 4.258 4.340 -0.000 0.000 0.205 161 Q C -0.108 175.729 176.000 -0.271 0.000 0.970 161 Q CA 0.717 56.344 55.803 -0.294 0.000 0.876 161 Q CB -0.319 28.180 28.738 -0.399 0.000 0.935 161 Q HN 0.798 nan 8.270 nan 0.000 0.455 162 H N 0.838 119.961 119.070 0.089 0.000 2.846 162 H HA 0.052 4.608 4.556 0.000 0.000 0.278 162 H C 0.288 175.697 175.328 0.134 0.000 1.117 162 H CA -0.174 55.969 56.048 0.158 0.000 1.406 162 H CB 0.681 30.652 29.762 0.349 0.000 1.445 162 H HN 0.102 nan 8.280 nan 0.000 0.469 163 D N 2.031 122.529 120.400 0.164 0.000 2.351 163 D HA -0.112 4.527 4.640 -0.000 0.000 0.216 163 D C 1.324 177.708 176.300 0.140 0.000 0.968 163 D CA 0.791 54.860 54.000 0.116 0.000 0.899 163 D CB 0.398 41.240 40.800 0.069 0.000 0.907 163 D HN 0.301 nan 8.370 nan 0.000 0.514 164 S N -0.607 115.211 115.700 0.196 0.000 2.561 164 S HA 0.075 4.545 4.470 -0.000 0.000 0.225 164 S C 0.449 175.197 174.600 0.246 0.000 0.977 164 S CA -0.128 58.194 58.200 0.204 0.000 0.926 164 S CB 0.148 63.463 63.200 0.192 0.000 0.769 164 S HN 0.233 nan 8.310 nan 0.000 0.533 165 I N 3.166 123.887 120.570 0.250 0.000 2.308 165 I HA 0.211 4.381 4.170 -0.000 0.000 0.293 165 I C 0.883 177.074 176.117 0.122 0.000 1.078 165 I CA -0.200 61.207 61.300 0.179 0.000 1.292 165 I CB 0.221 38.354 38.000 0.221 0.000 1.423 165 I HN 0.021 nan 8.210 nan 0.000 0.493 166 N N 5.004 123.769 118.700 0.109 0.000 2.132 166 N HA -0.051 4.689 4.740 -0.000 0.000 0.187 166 N C -0.164 175.450 175.510 0.172 0.000 1.038 166 N CA 1.182 54.307 53.050 0.124 0.000 0.846 166 N CB 0.193 38.748 38.487 0.114 0.000 1.012 166 N HN 0.597 nan 8.380 nan 0.000 0.429 167 Y N -0.623 119.683 120.300 0.010 0.000 2.576 167 Y HA 0.605 5.155 4.550 -0.000 0.000 0.346 167 Y C -1.494 174.391 175.900 -0.025 0.000 1.018 167 Y CA -1.128 56.969 58.100 -0.005 0.000 1.050 167 Y CB 1.425 39.876 38.460 -0.016 0.000 1.280 167 Y HN -0.199 nan 8.280 nan 0.000 0.474 168 I N 4.227 124.201 120.570 -0.993 0.000 2.468 168 I HA 0.228 4.397 4.170 -0.000 0.000 0.284 168 I C -1.356 174.304 176.117 -0.762 0.000 1.038 168 I CA -0.815 60.116 61.300 -0.615 0.000 1.083 168 I CB 1.895 39.644 38.000 -0.419 0.000 1.223 168 I HN 0.469 nan 8.210 nan 0.000 0.443 169 Q N 5.702 125.330 119.800 -0.286 0.000 2.331 169 Q HA 0.473 4.813 4.340 -0.000 0.000 0.257 169 Q C -1.358 174.562 176.000 -0.133 0.000 0.957 169 Q CA -0.315 55.431 55.803 -0.094 0.000 0.923 169 Q CB 1.553 30.372 28.738 0.134 0.000 1.212 169 Q HN 0.497 nan 8.270 nan 0.000 0.443 170 V N 6.783 126.515 119.914 -0.304 0.000 2.435 170 V HA 0.701 4.821 4.120 -0.000 0.000 0.290 170 V C -0.502 175.315 176.094 -0.462 0.000 1.030 170 V CA -0.465 61.518 62.300 -0.529 0.000 0.881 170 V CB 0.374 31.713 31.823 -0.807 0.000 0.983 170 V HN 0.732 nan 8.190 nan 0.000 0.445 171 F N 2.511 122.148 119.950 -0.522 0.000 2.686 171 F HA 0.888 5.415 4.527 -0.000 0.000 0.311 171 F C -1.047 174.542 175.800 -0.353 0.000 1.128 171 F CA -1.530 56.171 58.000 -0.497 0.000 0.946 171 F CB 1.959 40.768 39.000 -0.317 0.000 1.336 171 F HN 0.332 nan 8.300 nan 0.000 0.457 172 K N 1.501 121.892 120.400 -0.014 0.000 2.426 172 K HA 0.543 4.863 4.320 -0.000 0.000 0.254 172 K C -2.074 174.574 176.600 0.079 0.000 0.936 172 K CA -0.584 55.749 56.287 0.077 0.000 0.801 172 K CB 1.194 33.925 32.500 0.385 0.000 1.139 172 K HN 0.681 nan 8.250 nan 0.000 0.424 173 N N 3.406 122.067 118.700 -0.064 0.000 2.479 173 N HA 0.199 4.939 4.740 -0.000 0.000 0.261 173 N C -1.595 173.742 175.510 -0.288 0.000 0.979 173 N CA -0.481 52.483 53.050 -0.144 0.000 0.930 173 N CB 1.813 40.285 38.487 -0.025 0.000 1.172 173 N HN 0.592 nan 8.380 nan 0.000 0.499 174 Q N 1.491 121.018 119.800 -0.455 0.000 2.357 174 Q HA 0.593 4.933 4.340 -0.000 0.000 0.266 174 Q C -0.682 175.175 176.000 -0.238 0.000 1.021 174 Q CA -0.698 54.871 55.803 -0.389 0.000 0.784 174 Q CB 0.780 29.143 28.738 -0.625 0.000 1.243 174 Q HN 0.781 nan 8.270 nan 0.000 0.465 175 G N 1.744 110.484 108.800 -0.101 0.000 3.014 175 G HA2 0.052 4.012 3.960 -0.000 0.000 0.683 175 G HA3 0.052 4.012 3.960 -0.000 0.000 0.683 175 G C 0.173 175.059 174.900 -0.023 0.000 1.271 175 G CA -0.316 44.756 45.100 -0.047 0.000 0.843 175 G HN 0.747 nan 8.290 nan 0.000 0.612 176 A N 1.701 124.521 122.820 0.001 0.000 1.873 176 A HA 0.060 4.380 4.320 -0.000 0.000 0.218 176 A C 2.891 180.476 177.584 0.002 0.000 1.193 176 A CA 3.307 55.349 52.037 0.010 0.000 0.629 176 A CB -0.898 18.109 19.000 0.012 0.000 0.826 176 A HN 2.368 nan 8.150 nan 0.000 0.447 177 S N -0.257 115.442 115.700 -0.001 0.000 2.442 177 S HA 0.142 4.612 4.470 -0.000 0.000 0.236 177 S C 1.537 176.129 174.600 -0.014 0.000 1.007 177 S CA 1.089 59.287 58.200 -0.003 0.000 0.965 177 S CB -0.446 62.756 63.200 0.003 0.000 0.773 177 S HN 1.044 nan 8.310 nan 0.000 0.504 178 A N 0.535 123.338 122.820 -0.028 0.000 2.415 178 A HA 0.629 4.949 4.320 -0.000 0.000 0.248 178 A C 1.384 178.941 177.584 -0.046 0.000 1.299 178 A CA 0.110 52.116 52.037 -0.051 0.000 0.899 178 A CB -1.018 17.934 19.000 -0.080 0.000 0.997 178 A HN 1.500 nan 8.150 nan 0.000 0.506 179 G N -1.701 107.089 108.800 -0.017 0.000 2.165 179 G HA2 0.197 4.157 3.960 -0.000 0.000 0.226 179 G HA3 0.197 4.157 3.960 -0.000 0.000 0.226 179 G C 0.091 175.021 174.900 0.051 0.000 1.035 179 G CA 0.098 45.205 45.100 0.011 0.000 0.744 179 G HN 1.737 nan 8.290 nan 0.000 0.501 180 A N -0.080 122.766 122.820 0.044 0.000 2.363 180 A HA 0.867 5.187 4.320 -0.000 0.000 0.296 180 A C 1.000 178.649 177.584 0.108 0.000 1.237 180 A CA 0.863 52.960 52.037 0.100 0.000 0.773 180 A CB 1.010 20.028 19.000 0.031 0.000 1.153 180 A HN 0.727 nan 8.150 nan 0.000 0.473 181 S N 1.905 117.677 115.700 0.119 0.000 2.355 181 S HA -0.026 4.444 4.470 -0.000 0.000 0.210 181 S C 1.026 175.634 174.600 0.013 0.000 1.035 181 S CA 1.110 59.334 58.200 0.040 0.000 1.011 181 S CB -0.520 62.680 63.200 0.001 0.000 1.000 181 S HN 0.738 nan 8.310 nan 0.000 0.423 182 M N 1.797 121.346 119.600 -0.086 0.000 2.250 182 M HA 0.117 4.597 4.480 -0.000 0.000 0.325 182 M C 1.263 177.591 176.300 0.046 0.000 1.084 182 M CA 0.260 55.473 55.300 -0.145 0.000 1.161 182 M CB 0.145 32.430 32.600 -0.526 0.000 1.481 182 M HN 0.059 nan 8.290 nan 0.000 0.449 183 S N -1.115 114.619 115.700 0.057 0.000 2.458 183 S HA 0.016 4.486 4.470 -0.000 0.000 0.223 183 S C 0.347 174.934 174.600 -0.022 0.000 1.019 183 S CA 0.132 58.352 58.200 0.035 0.000 0.937 183 S CB -0.385 62.819 63.200 0.008 0.000 0.788 183 S HN 0.726 nan 8.310 nan 0.000 0.511 184 H N 2.445 121.427 119.070 -0.147 0.000 3.064 184 H HA 0.149 4.705 4.556 -0.000 0.000 0.329 184 H C 0.282 175.735 175.328 0.208 0.000 1.020 184 H CA 0.164 56.162 56.048 -0.082 0.000 1.402 184 H CB 0.275 30.141 29.762 0.172 0.000 1.379 184 H HN 0.018 nan 8.280 nan 0.000 0.594 185 S N 4.848 120.510 115.700 -0.064 0.000 2.509 185 S HA 0.061 4.531 4.470 -0.000 0.000 0.287 185 S C -0.701 174.100 174.600 0.335 0.000 1.248 185 S CA -0.202 58.064 58.200 0.109 0.000 1.089 185 S CB -0.602 62.584 63.200 -0.024 0.000 0.900 185 S HN 0.741 nan 8.310 nan 0.000 0.496 186 H N 0.921 120.085 119.070 0.157 0.000 3.012 186 H HA 0.698 5.253 4.556 -0.000 0.000 0.367 186 H C -1.145 174.258 175.328 0.125 0.000 1.211 186 H CA -0.939 55.228 56.048 0.199 0.000 1.139 186 H CB 0.704 30.671 29.762 0.342 0.000 1.838 186 H HN 0.396 nan 8.280 nan 0.000 0.550 187 S N 0.570 116.324 115.700 0.090 0.000 2.745 187 S HA 0.562 5.032 4.470 -0.000 0.000 0.306 187 S C -0.705 173.781 174.600 -0.190 0.000 1.137 187 S CA -0.804 57.343 58.200 -0.088 0.000 0.900 187 S CB 2.568 65.801 63.200 0.056 0.000 1.176 187 S HN 0.669 nan 8.310 nan 0.000 0.520 188 Q N 0.041 119.529 119.800 -0.520 0.000 2.615 188 Q HA 0.637 4.977 4.340 -0.000 0.000 0.298 188 Q C -1.599 174.034 176.000 -0.613 0.000 1.023 188 Q CA -0.679 54.799 55.803 -0.542 0.000 0.768 188 Q CB 2.380 30.728 28.738 -0.650 0.000 1.500 188 Q HN 0.496 nan 8.270 nan 0.000 0.441 189 M N 1.813 121.219 119.600 -0.322 0.000 2.238 189 M HA 0.439 4.919 4.480 -0.000 0.000 0.278 189 M C -1.674 174.584 176.300 -0.070 0.000 1.040 189 M CA -0.125 55.035 55.300 -0.233 0.000 0.969 189 M CB 2.117 34.607 32.600 -0.184 0.000 1.694 189 M HN 0.503 nan 8.290 nan 0.000 0.472 190 M N 2.749 122.299 119.600 -0.083 0.000 2.006 190 M HA 0.481 4.961 4.480 -0.000 0.000 0.314 190 M C -0.060 176.185 176.300 -0.092 0.000 0.926 190 M CA -0.550 54.689 55.300 -0.101 0.000 0.906 190 M CB 1.663 34.164 32.600 -0.166 0.000 1.422 190 M HN 0.779 nan 8.290 nan 0.000 0.397 191 A N 4.642 127.421 122.820 -0.068 0.000 2.498 191 A HA 0.574 4.894 4.320 -0.000 0.000 0.239 191 A C -0.503 176.979 177.584 -0.169 0.000 1.068 191 A CA 0.148 52.137 52.037 -0.080 0.000 0.766 191 A CB 0.180 19.205 19.000 0.042 0.000 1.003 191 A HN 0.873 nan 8.150 nan 0.000 0.497 192 L N 3.920 125.089 121.223 -0.090 0.000 2.386 192 L HA 0.462 4.802 4.340 -0.000 0.000 0.271 192 L C -1.909 174.950 176.870 -0.018 0.000 0.993 192 L CA -1.745 53.060 54.840 -0.060 0.000 0.819 192 L CB 2.814 44.897 42.059 0.041 0.000 1.294 192 L HN 0.547 nan 8.230 nan 0.000 0.414 193 P HA 0.079 nan 4.420 nan 0.000 0.249 193 P C -0.734 176.595 177.300 0.048 0.000 1.544 193 P CA 0.075 63.199 63.100 0.040 0.000 0.932 193 P CB 0.238 31.974 31.700 0.059 0.000 1.524 194 V N -3.914 116.030 119.914 0.050 0.000 2.775 194 V HA 0.251 4.371 4.120 -0.000 0.000 0.295 194 V C -0.285 175.839 176.094 0.050 0.000 1.226 194 V CA -1.151 61.175 62.300 0.044 0.000 0.934 194 V CB 1.272 33.106 31.823 0.018 0.000 1.056 194 V HN -0.317 nan 8.190 nan 0.000 0.436 195 V N 6.235 126.176 119.914 0.046 0.000 2.475 195 V HA 0.159 4.279 4.120 -0.000 0.000 0.292 195 V C -1.472 174.577 176.094 -0.074 0.000 1.003 195 V CA -0.058 62.242 62.300 -0.001 0.000 1.120 195 V CB 0.328 32.158 31.823 0.012 0.000 0.937 195 V HN 0.867 nan 8.190 nan 0.000 0.476 196 P HA 0.170 nan 4.420 nan 0.000 0.271 196 P C -1.978 175.240 177.300 -0.138 0.000 1.233 196 P CA -1.237 61.764 63.100 -0.165 0.000 0.789 196 P CB 0.063 31.611 31.700 -0.253 0.000 0.951 197 P HA -0.200 nan 4.420 nan 0.000 0.215 197 P C 1.461 178.742 177.300 -0.033 0.000 1.153 197 P CA 2.011 65.085 63.100 -0.043 0.000 0.853 197 P CB -0.563 31.125 31.700 -0.019 0.000 0.788 198 T N -3.426 111.104 114.554 -0.040 0.000 2.881 198 T HA -0.098 4.252 4.350 -0.000 0.000 0.270 198 T C 1.714 176.414 174.700 0.000 0.000 1.068 198 T CA 1.269 63.377 62.100 0.014 0.000 1.131 198 T CB -1.394 67.505 68.868 0.052 0.000 0.871 198 T HN -0.108 nan 8.240 nan 0.000 0.479 199 V N 1.530 121.380 119.914 -0.107 0.000 2.346 199 V HA -0.087 4.033 4.120 -0.000 0.000 0.244 199 V C 3.058 179.140 176.094 -0.021 0.000 1.037 199 V CA 1.733 63.974 62.300 -0.099 0.000 1.029 199 V CB -0.973 30.669 31.823 -0.303 0.000 0.663 199 V HN 0.489 nan 8.190 nan 0.000 0.454 200 S N 0.554 116.233 115.700 -0.035 0.000 2.365 200 S HA -0.229 4.241 4.470 -0.000 0.000 0.225 200 S C 2.238 176.847 174.600 0.015 0.000 1.039 200 S CA 1.909 60.109 58.200 -0.001 0.000 1.033 200 S CB -0.424 62.772 63.200 -0.007 0.000 0.887 200 S HN 0.568 nan 8.310 nan 0.000 0.447 201 S N 1.004 116.713 115.700 0.016 0.000 2.359 201 S HA -0.135 4.335 4.470 -0.000 0.000 0.224 201 S C 1.938 176.559 174.600 0.034 0.000 1.035 201 S CA 1.352 59.567 58.200 0.025 0.000 1.018 201 S CB -0.283 62.937 63.200 0.034 0.000 0.876 201 S HN 0.496 nan 8.310 nan 0.000 0.448 202 R N 0.951 121.486 120.500 0.059 0.000 2.081 202 R HA -0.019 4.321 4.340 -0.000 0.000 0.235 202 R C 2.147 178.493 176.300 0.077 0.000 1.131 202 R CA 1.118 57.270 56.100 0.087 0.000 0.960 202 R CB -0.384 30.002 30.300 0.143 0.000 0.856 202 R HN 0.348 nan 8.270 nan 0.000 0.436 203 L N 0.544 121.813 121.223 0.077 0.000 1.989 203 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 203 L C 2.021 178.873 176.870 -0.031 0.000 1.071 203 L CA 1.563 56.451 54.840 0.080 0.000 0.749 203 L CB -0.659 41.461 42.059 0.101 0.000 0.890 203 L HN 0.246 nan 8.230 nan 0.000 0.431 204 D N 0.189 120.579 120.400 -0.017 0.000 2.123 204 D HA -0.140 4.500 4.640 -0.000 0.000 0.196 204 D C 2.056 178.318 176.300 -0.063 0.000 0.992 204 D CA 1.507 55.481 54.000 -0.044 0.000 0.833 204 D CB -0.487 40.307 40.800 -0.010 0.000 0.954 204 D HN 0.355 nan 8.370 nan 0.000 0.455 205 G N 0.385 109.166 108.800 -0.032 0.000 2.484 205 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.215 205 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.215 205 G C 1.713 176.607 174.900 -0.009 0.000 1.219 205 G CA 2.396 47.482 45.100 -0.023 0.000 0.791 205 G HN 0.416 nan 8.290 nan 0.000 0.550 206 T N -0.606 113.950 114.554 0.003 0.000 2.759 206 T HA -0.127 4.223 4.350 -0.000 0.000 0.269 206 T C 2.097 176.730 174.700 -0.112 0.000 1.042 206 T CA 1.930 64.074 62.100 0.073 0.000 1.140 206 T CB -0.239 68.723 68.868 0.156 0.000 0.864 206 T HN 0.414 nan 8.240 nan 0.000 0.455 207 K N 1.132 121.204 120.400 -0.546 0.000 1.965 207 K HA -0.193 4.127 4.320 -0.000 0.000 0.214 207 K C 2.044 178.503 176.600 -0.235 0.000 1.046 207 K CA 2.062 57.743 56.287 -1.010 0.000 0.944 207 K CB -0.499 31.471 32.500 -0.882 0.000 0.726 207 K HN 0.194 nan 8.250 nan 0.000 0.441 208 D N -0.148 120.185 120.400 -0.111 0.000 2.191 208 D HA -0.253 4.387 4.640 -0.000 0.000 0.190 208 D C 1.700 178.047 176.300 0.078 0.000 1.007 208 D CA 1.610 55.613 54.000 0.004 0.000 0.865 208 D CB -0.594 40.215 40.800 0.016 0.000 0.929 208 D HN 0.411 nan 8.370 nan 0.000 0.447 209 Y N -0.330 119.954 120.300 -0.027 0.000 2.097 209 Y HA -0.307 4.243 4.550 -0.000 0.000 0.282 209 Y C 2.346 178.278 175.900 0.053 0.000 1.152 209 Y CA 1.476 59.580 58.100 0.006 0.000 1.136 209 Y CB -0.375 38.094 38.460 0.014 0.000 0.975 209 Y HN -0.023 nan 8.280 nan 0.000 0.498 210 F N 1.320 121.212 119.950 -0.097 0.000 2.161 210 F HA -0.210 4.317 4.527 -0.000 0.000 0.300 210 F C 2.093 177.852 175.800 -0.069 0.000 1.089 210 F CA 2.133 60.083 58.000 -0.083 0.000 1.282 210 F CB -0.336 38.801 39.000 0.229 0.000 1.010 210 F HN 0.133 nan 8.300 nan 0.000 0.485 211 E N -0.077 120.173 120.200 0.083 0.000 2.106 211 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 211 E C 1.822 178.348 176.600 -0.124 0.000 0.984 211 E CA 1.441 57.846 56.400 0.008 0.000 0.806 211 E CB -0.233 29.512 29.700 0.075 0.000 0.750 211 E HN 0.706 nan 8.360 nan 0.000 0.458 212 E N -0.326 119.791 120.200 -0.138 0.000 2.474 212 E HA -0.010 4.340 4.350 -0.000 0.000 0.195 212 E C 1.268 177.718 176.600 -0.250 0.000 1.039 212 E CA 1.085 57.398 56.400 -0.144 0.000 0.881 212 E CB 0.499 30.164 29.700 -0.058 0.000 0.970 212 E HN 0.177 nan 8.360 nan 0.000 0.486 213 T N -4.888 109.412 114.554 -0.423 0.000 3.092 213 T HA 0.311 4.660 4.350 -0.000 0.000 0.273 213 T C 1.572 175.959 174.700 -0.522 0.000 0.898 213 T CA 0.357 62.163 62.100 -0.491 0.000 0.868 213 T CB 0.529 68.925 68.868 -0.787 0.000 1.228 213 T HN 0.279 nan 8.240 nan 0.000 0.555 214 G N 1.662 110.023 108.800 -0.732 0.000 2.196 214 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.268 214 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.268 214 G C -0.017 174.516 174.900 -0.611 0.000 0.975 214 G CA 0.852 45.357 45.100 -0.992 0.000 0.648 214 G HN 0.885 nan 8.290 nan 0.000 0.538 215 K N 0.046 120.213 120.400 -0.388 0.000 2.156 215 K HA 0.626 4.946 4.320 -0.000 0.000 0.250 215 K C 0.184 176.891 176.600 0.177 0.000 0.955 215 K CA -0.876 55.357 56.287 -0.089 0.000 0.855 215 K CB 1.190 33.616 32.500 -0.123 0.000 1.101 215 K HN 0.496 nan 8.250 nan 0.000 0.434 216 C N 6.429 125.862 119.300 0.222 0.000 2.192 216 C HA 0.242 4.702 4.460 -0.000 0.000 0.337 216 C C 2.126 177.288 174.990 0.287 0.000 1.103 216 C CA -0.716 58.473 59.018 0.286 0.000 1.581 216 C CB -1.934 25.871 27.740 0.108 0.000 2.070 216 C HN 0.965 nan 8.230 nan 0.000 0.485 217 C N 4.139 123.681 119.300 0.402 0.000 2.344 217 C HA -0.232 4.228 4.460 -0.000 0.000 0.267 217 C C 2.391 177.442 174.990 0.103 0.000 1.124 217 C CA 2.008 61.165 59.018 0.232 0.000 1.819 217 C CB -1.252 26.525 27.740 0.061 0.000 2.098 217 C HN 0.886 nan 8.230 nan 0.000 0.442 218 L N -0.544 120.727 121.223 0.081 0.000 2.622 218 L HA -0.040 4.300 4.340 -0.000 0.000 0.233 218 L C 2.322 179.172 176.870 -0.032 0.000 1.156 218 L CA 0.403 55.203 54.840 -0.067 0.000 0.866 218 L CB -0.527 41.309 42.059 -0.371 0.000 0.980 218 L HN 0.556 nan 8.230 nan 0.000 0.448 219 C N 0.352 119.730 119.300 0.130 0.000 2.590 219 C HA -0.016 4.444 4.460 -0.000 0.000 0.272 219 C C 1.964 176.995 174.990 0.068 0.000 1.338 219 C CA 0.174 59.292 59.018 0.167 0.000 1.746 219 C CB -0.326 27.512 27.740 0.163 0.000 2.020 219 C HN 0.591 nan 8.230 nan 0.000 0.531 220 E N 0.238 120.460 120.200 0.036 0.000 2.511 220 E HA 0.411 4.761 4.350 -0.000 0.000 0.214 220 E C 1.206 177.759 176.600 -0.079 0.000 1.062 220 E CA 0.442 56.830 56.400 -0.019 0.000 1.213 220 E CB 0.205 29.896 29.700 -0.015 0.000 1.214 220 E HN 0.388 nan 8.360 nan 0.000 0.441 221 A N 2.506 125.301 122.820 -0.042 0.000 1.917 221 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 221 A C 1.991 179.510 177.584 -0.109 0.000 1.182 221 A CA 1.523 53.539 52.037 -0.035 0.000 0.633 221 A CB -0.281 18.754 19.000 0.058 0.000 0.819 221 A HN 0.202 nan 8.150 nan 0.000 0.448 222 K N 0.273 120.620 120.400 -0.089 0.000 2.209 222 K HA -0.025 4.295 4.320 -0.000 0.000 0.204 222 K C 1.215 177.706 176.600 -0.182 0.000 1.048 222 K CA 1.383 57.604 56.287 -0.110 0.000 0.940 222 K CB -0.610 31.847 32.500 -0.072 0.000 0.729 222 K HN 0.369 nan 8.250 nan 0.000 0.451 223 S N 0.299 115.882 115.700 -0.196 0.000 2.582 223 S HA 0.192 4.662 4.470 -0.000 0.000 0.234 223 S C 1.007 175.396 174.600 -0.351 0.000 0.961 223 S CA -0.172 57.888 58.200 -0.234 0.000 0.953 223 S CB 0.357 63.460 63.200 -0.162 0.000 0.800 223 S HN 0.176 nan 8.310 nan 0.000 0.471 224 K N 0.247 120.364 120.400 -0.472 0.000 2.494 224 K HA 0.276 4.596 4.320 -0.000 0.000 0.201 224 K C 0.308 176.383 176.600 -0.873 0.000 1.338 224 K CA 0.594 56.441 56.287 -0.734 0.000 0.935 224 K CB 0.175 32.142 32.500 -0.888 0.000 1.514 224 K HN 0.312 nan 8.250 nan 0.000 0.490 225 H N -0.847 118.021 119.070 -0.338 0.000 3.247 225 H HA 0.375 4.931 4.556 -0.000 0.000 0.262 225 H C -0.508 174.445 175.328 -0.625 0.000 1.646 225 H CA -0.591 55.255 56.048 -0.337 0.000 1.600 225 H CB 0.268 29.933 29.762 -0.162 0.000 1.635 225 H HN -0.164 nan 8.280 nan 0.000 0.915 226 F N 0.633 120.635 119.950 0.086 0.000 2.430 226 F HA 0.221 4.748 4.527 -0.000 0.000 0.362 226 F C 0.023 175.832 175.800 0.014 0.000 1.103 226 F CA -0.801 57.210 58.000 0.019 0.000 1.045 226 F CB 1.059 40.048 39.000 -0.018 0.000 1.276 226 F HN -0.007 nan 8.300 nan 0.000 0.444 227 V N 5.115 125.092 119.914 0.105 0.000 2.557 227 V HA -0.083 4.037 4.120 -0.000 0.000 0.301 227 V C 1.177 177.329 176.094 0.097 0.000 1.026 227 V CA 0.769 63.121 62.300 0.088 0.000 1.137 227 V CB 0.243 32.096 31.823 0.050 0.000 0.917 227 V HN 0.799 nan 8.190 nan 0.000 0.484 228 I N 1.772 122.397 120.570 0.092 0.000 2.927 228 I HA 0.210 4.380 4.170 -0.000 0.000 0.268 228 I C 0.574 176.734 176.117 0.071 0.000 1.153 228 I CA 0.803 62.151 61.300 0.080 0.000 1.459 228 I CB 0.363 38.411 38.000 0.080 0.000 1.149 228 I HN 0.637 nan 8.210 nan 0.000 0.443 229 D N 0.045 120.492 120.400 0.078 0.000 2.622 229 D HA 0.299 4.938 4.640 -0.000 0.000 0.255 229 D C -1.256 175.095 176.300 0.085 0.000 1.246 229 D CA -0.350 53.694 54.000 0.072 0.000 0.795 229 D CB 3.059 43.899 40.800 0.067 0.000 1.369 229 D HN -0.041 nan 8.370 nan 0.000 0.425 230 E N 0.574 120.821 120.200 0.079 0.000 2.290 230 E HA 0.480 4.829 4.350 -0.000 0.000 0.274 230 E C -1.090 175.566 176.600 0.093 0.000 0.889 230 E CA -0.457 55.996 56.400 0.089 0.000 0.760 230 E CB 1.621 31.358 29.700 0.061 0.000 1.206 230 E HN 0.446 nan 8.360 nan 0.000 0.419 231 S N 1.925 117.703 115.700 0.130 0.000 2.801 231 S HA 0.397 4.867 4.470 -0.000 0.000 0.312 231 S C 0.894 175.572 174.600 0.129 0.000 1.112 231 S CA -0.330 57.950 58.200 0.133 0.000 0.943 231 S CB 1.304 64.604 63.200 0.167 0.000 1.269 231 S HN 0.401 nan 8.310 nan 0.000 0.558 232 S N 0.386 116.173 115.700 0.144 0.000 2.353 232 S HA -0.105 4.365 4.470 -0.000 0.000 0.222 232 S C 1.166 175.804 174.600 0.063 0.000 1.035 232 S CA 1.304 59.576 58.200 0.119 0.000 1.025 232 S CB -0.658 62.655 63.200 0.187 0.000 0.902 232 S HN 0.755 nan 8.310 nan 0.000 0.440 233 H N -1.695 117.493 119.070 0.197 0.000 2.784 233 H HA 0.404 4.960 4.556 -0.000 0.000 0.273 233 H C -0.889 174.492 175.328 0.087 0.000 1.112 233 H CA 0.022 56.166 56.048 0.161 0.000 1.162 233 H CB 0.451 30.338 29.762 0.208 0.000 1.586 233 H HN 0.227 nan 8.280 nan 0.000 0.548 234 F N -0.105 119.924 119.950 0.132 0.000 2.629 234 F HA 0.438 4.965 4.527 -0.000 0.000 0.316 234 F C -0.632 175.213 175.800 0.076 0.000 1.081 234 F CA -1.050 57.014 58.000 0.107 0.000 0.954 234 F CB 2.399 41.475 39.000 0.127 0.000 1.337 234 F HN -0.319 nan 8.300 nan 0.000 0.474 235 V N 1.938 122.009 119.914 0.261 0.000 2.653 235 V HA 0.488 4.608 4.120 -0.000 0.000 0.298 235 V C -0.924 175.286 176.094 0.193 0.000 1.097 235 V CA -0.495 61.910 62.300 0.175 0.000 0.908 235 V CB 1.702 33.580 31.823 0.093 0.000 1.024 235 V HN 0.880 nan 8.190 nan 0.000 0.435 236 S N 6.240 122.047 115.700 0.179 0.000 2.617 236 S HA 0.878 5.348 4.470 -0.000 0.000 0.269 236 S C -0.167 174.520 174.600 0.146 0.000 1.292 236 S CA 0.158 58.465 58.200 0.179 0.000 1.010 236 S CB 1.722 65.010 63.200 0.147 0.000 0.944 236 S HN 2.128 nan 8.310 nan 0.000 0.536 237 V N -2.599 117.403 119.914 0.147 0.000 3.232 237 V HA 0.908 5.028 4.120 -0.000 0.000 0.303 237 V C -0.778 175.329 176.094 0.022 0.000 1.311 237 V CA -0.894 61.465 62.300 0.099 0.000 1.061 237 V CB 1.205 33.089 31.823 0.102 0.000 1.085 237 V HN 1.493 nan 8.190 nan 0.000 0.447 238 A N 2.611 125.451 122.820 0.033 0.000 2.253 238 A HA 0.894 5.214 4.320 -0.000 0.000 0.316 238 A C -2.698 174.820 177.584 -0.109 0.000 1.327 238 A CA -1.898 50.104 52.037 -0.059 0.000 0.917 238 A CB 0.389 19.376 19.000 -0.022 0.000 1.162 238 A HN 0.768 nan 8.150 nan 0.000 0.535 239 P HA -0.037 nan 4.420 nan 0.000 0.262 239 P C 0.556 177.780 177.300 -0.126 0.000 1.182 239 P CA 0.123 62.747 63.100 -0.792 0.000 0.761 239 P CB 0.188 31.002 31.700 -1.476 0.000 0.795 240 F N 4.883 124.919 119.950 0.144 0.000 2.250 240 F HA -0.124 4.403 4.527 -0.000 0.000 0.301 240 F C 1.289 177.158 175.800 0.114 0.000 1.077 240 F CA 1.760 59.886 58.000 0.210 0.000 1.348 240 F CB 0.033 39.117 39.000 0.140 0.000 1.040 240 F HN 0.322 nan 8.300 nan 0.000 0.509 241 A N -0.149 122.662 122.820 -0.016 0.000 2.643 241 A HA 0.704 5.024 4.320 -0.000 0.000 0.295 241 A C 0.633 178.213 177.584 -0.007 0.000 1.065 241 A CA 0.043 52.105 52.037 0.042 0.000 0.986 241 A CB -1.276 17.780 19.000 0.094 0.000 1.212 241 A HN 0.367 nan 8.150 nan 0.000 0.516 242 A N -0.226 122.564 122.820 -0.050 0.000 2.587 242 A HA 0.318 4.638 4.320 -0.000 0.000 0.233 242 A C 1.373 178.822 177.584 -0.225 0.000 1.049 242 A CA 1.107 53.056 52.037 -0.146 0.000 0.754 242 A CB -0.035 18.881 19.000 -0.139 0.000 0.977 242 A HN 0.448 nan 8.150 nan 0.000 0.509 243 T N 1.348 115.749 114.554 -0.254 0.000 2.851 243 T HA 0.087 4.437 4.350 -0.000 0.000 0.262 243 T C 0.051 174.268 174.700 -0.804 0.000 1.043 243 T CA 1.515 63.257 62.100 -0.598 0.000 1.140 243 T CB -0.253 68.119 68.868 -0.826 0.000 0.872 243 T HN 0.578 nan 8.240 nan 0.000 0.446 244 Y N 1.014 121.246 120.300 -0.113 0.000 2.528 244 Y HA 0.433 4.983 4.550 -0.000 0.000 0.335 244 Y C -2.420 173.450 175.900 -0.049 0.000 1.093 244 Y CA -3.365 54.688 58.100 -0.078 0.000 1.134 244 Y CB 0.643 39.090 38.460 -0.023 0.000 1.253 244 Y HN -0.141 nan 8.280 nan 0.000 0.478 245 P HA 0.022 nan 4.420 nan 0.000 0.267 245 P C -0.582 176.867 177.300 0.248 0.000 1.205 245 P CA 0.318 63.458 63.100 0.066 0.000 0.765 245 P CB 0.168 31.864 31.700 -0.006 0.000 0.828 246 F N -1.164 118.745 119.950 -0.068 0.000 3.080 246 F HA -0.208 4.319 4.527 -0.000 0.000 0.292 246 F C 0.957 176.777 175.800 0.035 0.000 0.891 246 F CA 1.003 58.988 58.000 -0.025 0.000 1.086 246 F CB -1.756 37.233 39.000 -0.018 0.000 1.095 246 F HN 0.395 nan 8.300 nan 0.000 0.633 247 E N 1.217 121.494 120.200 0.129 0.000 2.366 247 E HA 0.560 4.910 4.350 -0.000 0.000 0.266 247 E C -0.122 176.536 176.600 0.098 0.000 1.051 247 E CA -0.290 56.216 56.400 0.176 0.000 0.884 247 E CB 0.746 30.567 29.700 0.203 0.000 1.006 247 E HN 0.412 nan 8.360 nan 0.000 0.417 248 I N 3.465 124.160 120.570 0.208 0.000 2.582 248 I HA 0.326 4.496 4.170 -0.000 0.000 0.292 248 I C -1.140 175.254 176.117 0.461 0.000 1.066 248 I CA -0.969 60.449 61.300 0.196 0.000 1.053 248 I CB 1.330 39.429 38.000 0.165 0.000 1.241 248 I HN 0.513 nan 8.210 nan 0.000 0.421 249 W N 6.174 127.532 121.300 0.095 0.000 2.632 249 W HA 0.608 5.268 4.660 -0.000 0.000 0.328 249 W C -0.565 176.044 176.519 0.151 0.000 1.044 249 W CA -1.067 56.369 57.345 0.151 0.000 1.225 249 W CB 1.266 30.725 29.460 -0.001 0.000 1.396 249 W HN 0.140 nan 8.180 nan 0.000 0.499 250 I N 5.461 126.293 120.570 0.436 0.000 2.390 250 I HA 0.327 4.497 4.170 -0.000 0.000 0.283 250 I C -0.285 176.057 176.117 0.376 0.000 1.016 250 I CA -0.693 60.830 61.300 0.371 0.000 1.151 250 I CB 0.664 38.856 38.000 0.319 0.000 1.293 250 I HN 0.118 nan 8.210 nan 0.000 0.458 251 I N 7.842 128.561 120.570 0.247 0.000 2.460 251 I HA 0.424 4.594 4.170 -0.000 0.000 0.298 251 I C -2.182 173.736 176.117 -0.331 0.000 0.989 251 I CA -2.200 59.084 61.300 -0.027 0.000 1.173 251 I CB 1.725 39.663 38.000 -0.104 0.000 1.338 251 I HN 0.242 nan 8.210 nan 0.000 0.456 252 P HA 0.119 nan 4.420 nan 0.000 0.272 252 P C -0.325 176.665 177.300 -0.516 0.000 1.223 252 P CA -0.340 61.925 63.100 -1.392 0.000 0.784 252 P CB 1.145 32.297 31.700 -0.914 0.000 0.923 253 K N 0.030 120.158 120.400 -0.453 0.000 2.296 253 K HA 0.038 4.358 4.320 -0.000 0.000 0.200 253 K C 0.250 176.805 176.600 -0.074 0.000 1.048 253 K CA 0.761 56.953 56.287 -0.158 0.000 0.966 253 K CB 0.117 32.528 32.500 -0.148 0.000 0.754 253 K HN 0.534 nan 8.250 nan 0.000 0.466 254 D N 0.718 121.056 120.400 -0.103 0.000 2.177 254 D HA 0.012 4.652 4.640 -0.000 0.000 0.247 254 D C -0.508 175.619 176.300 -0.288 0.000 1.063 254 D CA -0.272 53.681 54.000 -0.080 0.000 0.867 254 D CB 1.159 41.972 40.800 0.022 0.000 1.168 254 D HN 0.071 nan 8.370 nan 0.000 0.445 255 H N 0.888 119.772 119.070 -0.311 0.000 3.289 255 H HA 0.151 4.707 4.556 -0.000 0.000 0.248 255 H C -0.701 174.378 175.328 -0.416 0.000 1.175 255 H CA 0.257 56.024 56.048 -0.467 0.000 1.496 255 H CB 0.072 29.738 29.762 -0.160 0.000 1.571 255 H HN 0.031 nan 8.280 nan 0.000 0.495 256 S N 2.961 118.163 115.700 -0.830 0.000 2.502 256 S HA 0.262 4.732 4.470 -0.000 0.000 0.304 256 S C 0.676 174.989 174.600 -0.478 0.000 1.097 256 S CA -0.682 57.152 58.200 -0.610 0.000 1.045 256 S CB 1.405 64.407 63.200 -0.330 0.000 1.019 256 S HN 0.652 nan 8.310 nan 0.000 0.481 257 S N 2.838 118.229 115.700 -0.514 0.000 2.603 257 S HA 0.132 4.602 4.470 -0.000 0.000 0.220 257 S C -0.285 174.369 174.600 0.090 0.000 0.967 257 S CA 0.370 58.477 58.200 -0.155 0.000 0.920 257 S CB -0.428 62.743 63.200 -0.049 0.000 0.773 257 S HN 0.916 nan 8.310 nan 0.000 0.529 258 H N -3.064 116.074 119.070 0.114 0.000 3.046 258 H HA 0.436 4.992 4.556 -0.000 0.000 0.363 258 H C 0.196 175.444 175.328 -0.134 0.000 1.203 258 H CA -1.083 54.995 56.048 0.050 0.000 1.169 258 H CB 0.078 29.770 29.762 -0.117 0.000 1.851 258 H HN -0.089 nan 8.280 nan 0.000 0.546 259 F N 2.168 121.815 119.950 -0.506 0.000 2.134 259 F HA -0.186 4.341 4.527 -0.000 0.000 0.299 259 F C 1.796 177.446 175.800 -0.251 0.000 1.097 259 F CA 1.330 58.727 58.000 -1.004 0.000 1.264 259 F CB -0.036 38.380 39.000 -0.973 0.000 1.001 259 F HN 0.805 nan 8.300 nan 0.000 0.479 260 H N -1.090 117.855 119.070 -0.210 0.000 3.332 260 H HA 0.084 4.640 4.556 -0.000 0.000 0.235 260 H C 0.218 175.540 175.328 -0.010 0.000 1.633 260 H CA 0.720 56.644 56.048 -0.207 0.000 1.288 260 H CB -1.438 28.307 29.762 -0.027 0.000 1.547 260 H HN 0.608 nan 8.280 nan 0.000 0.622 261 H N 0.616 119.540 119.070 -0.244 0.000 3.440 261 H HA 0.229 4.785 4.556 -0.000 0.000 0.259 261 H C 0.666 175.925 175.328 -0.115 0.000 1.120 261 H CA -0.322 55.640 56.048 -0.143 0.000 1.191 261 H CB 0.417 30.078 29.762 -0.168 0.000 1.537 261 H HN 0.410 nan 8.280 nan 0.000 0.547 262 L N 0.771 121.889 121.223 -0.175 0.000 2.452 262 L HA 0.384 4.724 4.340 -0.000 0.000 0.267 262 L C -0.370 176.392 176.870 -0.180 0.000 1.188 262 L CA -0.769 53.991 54.840 -0.134 0.000 0.821 262 L CB 0.847 42.871 42.059 -0.059 0.000 1.102 262 L HN 0.187 nan 8.230 nan 0.000 0.470 263 D N 0.223 120.540 120.400 -0.139 0.000 2.449 263 D HA 0.235 4.875 4.640 -0.000 0.000 0.250 263 D C 0.140 176.393 176.300 -0.079 0.000 1.050 263 D CA -0.598 53.328 54.000 -0.123 0.000 1.024 263 D CB 0.837 41.558 40.800 -0.132 0.000 1.218 263 D HN 0.568 nan 8.370 nan 0.000 0.566 264 D N -0.367 119.993 120.400 -0.066 0.000 2.104 264 D HA -0.167 4.473 4.640 -0.000 0.000 0.194 264 D C 1.863 178.146 176.300 -0.028 0.000 0.994 264 D CA 1.213 55.187 54.000 -0.044 0.000 0.830 264 D CB -0.335 40.441 40.800 -0.039 0.000 0.959 264 D HN 0.246 nan 8.370 nan 0.000 0.452 265 V N 0.813 120.708 119.914 -0.031 0.000 2.332 265 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 265 V C 1.877 177.974 176.094 0.005 0.000 1.055 265 V CA 1.879 64.171 62.300 -0.013 0.000 1.038 265 V CB -0.149 31.662 31.823 -0.019 0.000 0.651 265 V HN 0.132 nan 8.190 nan 0.000 0.450 266 K N -0.124 120.269 120.400 -0.011 0.000 2.228 266 K HA 0.091 4.411 4.320 -0.000 0.000 0.202 266 K C 2.203 178.844 176.600 0.068 0.000 1.051 266 K CA 1.093 57.414 56.287 0.056 0.000 0.960 266 K CB -0.305 32.226 32.500 0.051 0.000 0.743 266 K HN 0.578 nan 8.250 nan 0.000 0.458 267 A N 0.956 123.789 122.820 0.022 0.000 2.015 267 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 267 A C 2.184 179.764 177.584 -0.006 0.000 1.163 267 A CA 1.056 53.098 52.037 0.009 0.000 0.646 267 A CB -0.234 18.760 19.000 -0.010 0.000 0.806 267 A HN 0.054 nan 8.150 nan 0.000 0.448 268 V N -0.143 119.771 119.914 0.000 0.000 2.788 268 V HA -0.118 4.002 4.120 -0.000 0.000 0.251 268 V C 2.141 178.239 176.094 0.007 0.000 1.068 268 V CA 1.943 64.242 62.300 -0.000 0.000 1.090 268 V CB -0.352 31.473 31.823 0.004 0.000 0.710 268 V HN 0.609 nan 8.190 nan 0.000 0.467 269 D N 0.261 120.679 120.400 0.030 0.000 2.137 269 D HA -0.124 4.516 4.640 -0.000 0.000 0.202 269 D C 1.890 178.191 176.300 0.002 0.000 0.970 269 D CA 0.862 54.898 54.000 0.061 0.000 0.837 269 D CB -0.005 40.884 40.800 0.148 0.000 0.981 269 D HN 0.290 nan 8.370 nan 0.000 0.475 270 L N -0.059 121.096 121.223 -0.112 0.000 2.217 270 L HA 0.209 4.549 4.340 -0.000 0.000 0.211 270 L C 2.045 178.809 176.870 -0.177 0.000 1.107 270 L CA 1.876 56.487 54.840 -0.381 0.000 0.783 270 L CB -0.908 40.706 42.059 -0.742 0.000 0.919 270 L HN 0.096 nan 8.230 nan 0.000 0.442 271 G N -0.529 108.222 108.800 -0.083 0.000 2.433 271 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 271 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 271 G C 1.509 176.384 174.900 -0.042 0.000 1.186 271 G CA 0.566 45.637 45.100 -0.049 0.000 0.779 271 G HN 0.564 nan 8.290 nan 0.000 0.543 272 G N 0.646 109.432 108.800 -0.024 0.000 2.418 272 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.217 272 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.217 272 G C 1.747 176.642 174.900 -0.008 0.000 1.158 272 G CA 1.053 46.148 45.100 -0.009 0.000 0.771 272 G HN 0.388 nan 8.290 nan 0.000 0.545 273 L N 0.161 121.381 121.223 -0.006 0.000 2.083 273 L HA 0.102 4.442 4.340 -0.000 0.000 0.209 273 L C 2.450 179.313 176.870 -0.012 0.000 1.083 273 L CA 1.395 56.243 54.840 0.014 0.000 0.752 273 L CB -0.522 41.567 42.059 0.050 0.000 0.899 273 L HN 0.215 nan 8.230 nan 0.000 0.433 274 L N -0.483 120.709 121.223 -0.052 0.000 2.109 274 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 274 L C 2.471 179.283 176.870 -0.095 0.000 1.086 274 L CA 1.800 56.586 54.840 -0.090 0.000 0.760 274 L CB -0.842 41.139 42.059 -0.130 0.000 0.910 274 L HN 0.351 nan 8.230 nan 0.000 0.437 275 K N -0.826 119.535 120.400 -0.065 0.000 2.057 275 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 275 K C 2.119 178.693 176.600 -0.043 0.000 1.050 275 K CA 1.598 57.852 56.287 -0.054 0.000 0.935 275 K CB -0.245 32.236 32.500 -0.032 0.000 0.715 275 K HN 0.319 nan 8.250 nan 0.000 0.439 276 L N 1.023 122.231 121.223 -0.024 0.000 2.093 276 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 276 L C 2.094 178.956 176.870 -0.013 0.000 1.085 276 L CA 1.487 56.322 54.840 -0.009 0.000 0.755 276 L CB -0.252 41.813 42.059 0.011 0.000 0.904 276 L HN 0.256 nan 8.230 nan 0.000 0.435 277 M N -1.363 118.222 119.600 -0.023 0.000 2.200 277 M HA -0.096 4.384 4.480 -0.000 0.000 0.265 277 M C 2.277 178.532 176.300 -0.075 0.000 1.066 277 M CA 1.449 56.734 55.300 -0.023 0.000 1.127 277 M CB -0.964 31.631 32.600 -0.009 0.000 1.379 277 M HN 0.266 nan 8.290 nan 0.000 0.420 278 L N -0.474 120.666 121.223 -0.137 0.000 2.141 278 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 278 L C 2.482 179.278 176.870 -0.125 0.000 1.094 278 L CA 1.016 55.722 54.840 -0.223 0.000 0.763 278 L CB -0.448 41.443 42.059 -0.280 0.000 0.908 278 L HN 0.402 nan 8.230 nan 0.000 0.437 279 Q N -0.088 119.671 119.800 -0.068 0.000 2.049 279 Q HA -0.175 4.165 4.340 -0.000 0.000 0.198 279 Q C 2.148 178.137 176.000 -0.018 0.000 0.971 279 Q CA 1.195 56.979 55.803 -0.033 0.000 0.833 279 Q CB 0.038 28.765 28.738 -0.019 0.000 0.896 279 Q HN 0.412 nan 8.270 nan 0.000 0.434 280 K N 0.369 120.764 120.400 -0.008 0.000 2.211 280 K HA -0.084 4.236 4.320 -0.000 0.000 0.203 280 K C 1.958 178.566 176.600 0.013 0.000 1.050 280 K CA 0.825 57.121 56.287 0.015 0.000 0.945 280 K CB 0.021 32.542 32.500 0.035 0.000 0.732 280 K HN 0.210 nan 8.250 nan 0.000 0.451 281 I N 0.925 121.490 120.570 -0.009 0.000 2.162 281 I HA -0.240 3.930 4.170 -0.000 0.000 0.238 281 I C 2.480 178.581 176.117 -0.026 0.000 1.076 281 I CA 0.970 62.259 61.300 -0.017 0.000 1.353 281 I CB -0.422 37.541 38.000 -0.062 0.000 1.063 281 I HN 0.103 nan 8.210 nan 0.000 0.408 282 A N 0.535 123.338 122.820 -0.028 0.000 1.997 282 A HA -0.301 4.019 4.320 -0.000 0.000 0.221 282 A C 2.291 179.874 177.584 -0.001 0.000 1.172 282 A CA 2.224 54.261 52.037 -0.000 0.000 0.645 282 A CB -0.529 18.474 19.000 0.006 0.000 0.813 282 A HN 0.439 nan 8.150 nan 0.000 0.454 283 K N -1.549 118.848 120.400 -0.006 0.000 2.079 283 K HA -0.077 4.243 4.320 -0.000 0.000 0.214 283 K C 2.215 178.806 176.600 -0.015 0.000 1.024 283 K CA 0.854 57.139 56.287 -0.003 0.000 0.948 283 K CB -0.358 32.145 32.500 0.004 0.000 0.830 283 K HN 0.205 nan 8.250 nan 0.000 0.452 284 Q N 1.013 120.807 119.800 -0.010 0.000 2.294 284 Q HA -0.163 4.177 4.340 -0.000 0.000 0.215 284 Q C 1.254 177.199 176.000 -0.090 0.000 1.000 284 Q CA 1.848 57.638 55.803 -0.021 0.000 0.916 284 Q CB -0.222 28.527 28.738 0.017 0.000 0.932 284 Q HN 0.509 nan 8.270 nan 0.000 0.420 285 L N -0.597 120.556 121.223 -0.115 0.000 2.818 285 L HA 0.242 4.582 4.340 -0.000 0.000 0.243 285 L C 0.124 176.951 176.870 -0.072 0.000 1.185 285 L CA -0.058 54.684 54.840 -0.164 0.000 0.988 285 L CB -0.124 41.793 42.059 -0.238 0.000 1.292 285 L HN 0.248 nan 8.230 nan 0.000 0.519 286 N N 1.988 120.665 118.700 -0.039 0.000 2.746 286 N HA -0.251 4.489 4.740 -0.000 0.000 0.250 286 N C 0.069 175.580 175.510 0.002 0.000 1.055 286 N CA 0.746 53.787 53.050 -0.014 0.000 0.699 286 N CB -1.085 37.393 38.487 -0.015 0.000 0.919 286 N HN 0.393 nan 8.380 nan 0.000 0.548 287 D N -2.238 118.168 120.400 0.011 0.000 2.704 287 D HA -0.158 4.482 4.640 -0.000 0.000 0.232 287 D C -2.109 174.223 176.300 0.053 0.000 1.183 287 D CA 1.019 55.041 54.000 0.036 0.000 0.647 287 D CB -0.006 40.815 40.800 0.035 0.000 1.013 287 D HN 0.575 nan 8.370 nan 0.000 0.415 288 P HA 0.303 nan 4.420 nan 0.000 0.274 288 P C -2.598 174.775 177.300 0.121 0.000 1.246 288 P CA -1.161 61.979 63.100 0.067 0.000 0.795 288 P CB 0.479 32.208 31.700 0.048 0.000 1.006 289 P HA 0.210 nan 4.420 nan 0.000 0.274 289 P C -1.030 176.349 177.300 0.132 0.000 1.231 289 P CA 0.343 63.480 63.100 0.061 0.000 0.790 289 P CB 0.088 31.792 31.700 0.007 0.000 0.951 290 Y N -1.269 119.047 120.300 0.027 0.000 2.625 290 Y HA 0.655 5.205 4.550 0.000 0.000 0.338 290 Y C -1.268 174.660 175.900 0.048 0.000 1.123 290 Y CA -1.291 56.830 58.100 0.035 0.000 1.046 290 Y CB 1.124 39.617 38.460 0.055 0.000 1.299 290 Y HN 0.188 nan 8.280 nan 0.000 0.464 291 N N 0.644 119.456 118.700 0.187 0.000 2.319 291 N HA 0.446 5.186 4.740 -0.000 0.000 0.305 291 N C -2.263 173.492 175.510 0.408 0.000 1.103 291 N CA -0.721 52.404 53.050 0.125 0.000 0.815 291 N CB 1.815 40.301 38.487 -0.001 0.000 1.288 291 N HN 0.662 nan 8.380 nan 0.000 0.493 292 Y N 3.040 123.476 120.300 0.227 0.000 2.406 292 Y HA 0.616 5.166 4.550 0.000 0.000 0.340 292 Y C -1.734 174.274 175.900 0.179 0.000 0.975 292 Y CA -1.281 56.974 58.100 0.257 0.000 1.056 292 Y CB 0.985 39.653 38.460 0.347 0.000 1.210 292 Y HN 0.401 nan 8.280 nan 0.000 0.448 293 M N 6.917 126.524 119.600 0.013 0.000 2.421 293 M HA 0.544 5.024 4.480 -0.000 0.000 0.287 293 M C -2.065 174.154 176.300 -0.136 0.000 1.183 293 M CA -0.821 54.350 55.300 -0.216 0.000 0.916 293 M CB 1.960 34.500 32.600 -0.099 0.000 1.701 293 M HN 0.556 nan 8.290 nan 0.000 0.470 294 I N 3.059 123.442 120.570 -0.311 0.000 2.336 294 I HA 0.403 4.573 4.170 -0.000 0.000 0.292 294 I C -0.163 175.843 176.117 -0.185 0.000 0.991 294 I CA -0.536 60.657 61.300 -0.179 0.000 1.227 294 I CB 1.129 38.843 38.000 -0.477 0.000 1.366 294 I HN 0.606 nan 8.210 nan 0.000 0.466 295 H N 3.995 122.927 119.070 -0.230 0.000 2.459 295 H HA 0.521 5.077 4.556 -0.000 0.000 0.332 295 H C -0.369 175.030 175.328 0.117 0.000 1.094 295 H CA -0.386 55.555 56.048 -0.179 0.000 1.224 295 H CB 2.365 31.721 29.762 -0.678 0.000 1.449 295 H HN 0.522 nan 8.280 nan 0.000 0.484 296 T N 0.953 115.717 114.554 0.351 0.000 2.830 296 T HA 0.167 4.517 4.350 -0.000 0.000 0.322 296 T C -0.631 174.333 174.700 0.439 0.000 1.501 296 T CA -0.818 61.531 62.100 0.415 0.000 1.036 296 T CB 1.030 70.085 68.868 0.312 0.000 1.379 296 T HN 0.677 nan 8.240 nan 0.000 0.493 297 S N 3.859 119.787 115.700 0.380 0.000 2.568 297 S HA 0.398 4.868 4.470 -0.000 0.000 0.282 297 S C -2.039 172.764 174.600 0.339 0.000 1.338 297 S CA -0.717 57.676 58.200 0.322 0.000 1.045 297 S CB -0.014 63.348 63.200 0.271 0.000 0.873 297 S HN 0.712 nan 8.310 nan 0.000 0.516 298 P HA 0.007 nan 4.420 nan 0.000 0.273 298 P C 0.901 178.310 177.300 0.180 0.000 1.258 298 P CA -0.543 62.742 63.100 0.307 0.000 0.802 298 P CB 0.324 32.167 31.700 0.240 0.000 1.040 299 L N -0.377 120.920 121.223 0.122 0.000 2.217 299 L HA -0.010 4.330 4.340 -0.000 0.000 0.211 299 L C 1.860 178.763 176.870 0.055 0.000 1.107 299 L CA 1.873 56.753 54.840 0.067 0.000 0.783 299 L CB -1.505 40.578 42.059 0.038 0.000 0.919 299 L HN 0.422 nan 8.230 nan 0.000 0.442 300 K N -0.131 120.314 120.400 0.074 0.000 2.469 300 K HA 0.118 4.438 4.320 -0.000 0.000 0.201 300 K C 0.486 177.125 176.600 0.065 0.000 1.028 300 K CA -0.274 56.049 56.287 0.060 0.000 1.170 300 K CB 0.488 33.026 32.500 0.063 0.000 0.874 300 K HN -0.006 nan 8.250 nan 0.000 0.507 301 V N 2.903 122.866 119.914 0.081 0.000 2.843 301 V HA -0.097 4.023 4.120 -0.000 0.000 0.305 301 V C 0.459 176.587 176.094 0.057 0.000 1.120 301 V CA 0.519 62.872 62.300 0.088 0.000 1.254 301 V CB 0.560 32.455 31.823 0.119 0.000 0.901 301 V HN 0.506 nan 8.190 nan 0.000 0.503 302 T N 2.259 116.844 114.554 0.051 0.000 2.913 302 T HA 0.302 4.652 4.350 -0.000 0.000 0.287 302 T C 0.962 175.659 174.700 -0.005 0.000 1.008 302 T CA 0.284 62.400 62.100 0.027 0.000 1.067 302 T CB 1.310 70.199 68.868 0.035 0.000 0.996 302 T HN 0.880 nan 8.240 nan 0.000 0.513 303 E N 1.068 121.260 120.200 -0.012 0.000 2.070 303 E HA -0.219 4.131 4.350 -0.000 0.000 0.197 303 E C 2.129 178.678 176.600 -0.086 0.000 1.004 303 E CA 1.614 57.992 56.400 -0.037 0.000 0.805 303 E CB -0.409 29.279 29.700 -0.020 0.000 0.744 303 E HN 0.756 nan 8.360 nan 0.000 0.451 304 S N -0.253 115.408 115.700 -0.065 0.000 2.402 304 S HA -0.235 4.234 4.470 -0.000 0.000 0.233 304 S C 1.856 176.294 174.600 -0.269 0.000 1.030 304 S CA 1.736 59.877 58.200 -0.099 0.000 1.003 304 S CB -0.190 63.008 63.200 -0.003 0.000 0.813 304 S HN 0.372 nan 8.310 nan 0.000 0.477 305 Q N 0.030 119.699 119.800 -0.218 0.000 2.331 305 Q HA 0.166 4.506 4.340 -0.000 0.000 0.203 305 Q C 2.127 177.762 176.000 -0.608 0.000 0.944 305 Q CA 0.657 56.237 55.803 -0.371 0.000 0.892 305 Q CB -0.193 28.584 28.738 0.064 0.000 0.983 305 Q HN 0.520 nan 8.270 nan 0.000 0.482 306 L N 0.779 121.797 121.223 -0.341 0.000 2.081 306 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 306 L C -0.709 176.062 176.870 -0.166 0.000 1.080 306 L CA 1.279 55.995 54.840 -0.207 0.000 0.754 306 L CB -1.496 40.492 42.059 -0.118 0.000 0.893 306 L HN 0.170 nan 8.230 nan 0.000 0.433 307 P HA -0.186 nan 4.420 nan 0.000 0.217 307 P C 0.808 177.814 177.300 -0.490 0.000 1.150 307 P CA 1.503 64.283 63.100 -0.534 0.000 0.832 307 P CB -0.031 31.095 31.700 -0.956 0.000 0.787 308 Y N -4.574 115.541 120.300 -0.308 0.000 2.507 308 Y HA 0.456 5.006 4.550 -0.000 0.000 0.254 308 Y C 0.082 176.113 175.900 0.218 0.000 1.171 308 Y CA -0.595 57.483 58.100 -0.037 0.000 1.238 308 Y CB -0.800 37.597 38.460 -0.105 0.000 1.148 308 Y HN -0.344 nan 8.280 nan 0.000 0.525 309 T N 2.199 116.955 114.554 0.336 0.000 2.749 309 T HA 0.255 4.605 4.350 -0.000 0.000 0.287 309 T C -1.443 173.370 174.700 0.189 0.000 0.970 309 T CA -0.277 62.004 62.100 0.301 0.000 0.980 309 T CB 0.368 69.350 68.868 0.191 0.000 0.924 309 T HN 0.562 nan 8.240 nan 0.000 0.456 310 H N 2.987 122.145 119.070 0.147 0.000 3.083 310 H HA 0.338 4.893 4.556 -0.000 0.000 0.339 310 H C -0.651 174.813 175.328 0.226 0.000 1.020 310 H CA -1.222 54.855 56.048 0.049 0.000 1.360 310 H CB 0.926 30.759 29.762 0.118 0.000 1.811 310 H HN 0.749 nan 8.280 nan 0.000 0.493 311 W N 6.449 128.025 121.300 0.460 0.000 2.093 311 W HA 0.408 5.068 4.660 -0.000 0.000 0.352 311 W C -1.684 175.133 176.519 0.496 0.000 1.294 311 W CA -0.667 56.925 57.345 0.412 0.000 1.290 311 W CB -0.037 29.624 29.460 0.335 0.000 1.149 311 W HN 0.450 nan 8.180 nan 0.000 0.606 312 F N 0.918 121.045 119.950 0.295 0.000 2.686 312 F HA 0.718 5.245 4.527 -0.000 0.000 0.311 312 F C -2.168 173.821 175.800 0.315 0.000 1.128 312 F CA -1.998 55.967 58.000 -0.057 0.000 0.946 312 F CB 0.895 39.716 39.000 -0.298 0.000 1.336 312 F HN 0.387 nan 8.300 nan 0.000 0.457 313 L N 2.349 123.785 121.223 0.355 0.000 2.317 313 L HA 0.578 4.918 4.340 -0.000 0.000 0.281 313 L C -0.996 176.075 176.870 0.335 0.000 1.024 313 L CA -0.434 54.657 54.840 0.419 0.000 0.810 313 L CB 1.639 44.030 42.059 0.553 0.000 1.240 313 L HN 0.909 nan 8.230 nan 0.000 0.427 314 Q N 5.141 125.124 119.800 0.305 0.000 2.323 314 Q HA 0.549 4.889 4.340 -0.000 0.000 0.271 314 Q C -1.807 174.451 176.000 0.430 0.000 1.048 314 Q CA -0.676 55.348 55.803 0.367 0.000 0.792 314 Q CB 2.184 31.025 28.738 0.171 0.000 1.280 314 Q HN 0.691 nan 8.270 nan 0.000 0.441 315 I N 3.049 123.850 120.570 0.385 0.000 2.433 315 I HA 0.445 4.615 4.170 -0.000 0.000 0.292 315 I C -0.828 175.456 176.117 0.278 0.000 1.001 315 I CA -1.087 60.393 61.300 0.300 0.000 1.119 315 I CB 2.136 40.215 38.000 0.131 0.000 1.289 315 I HN 0.314 nan 8.210 nan 0.000 0.438 316 V N 7.592 127.656 119.914 0.249 0.000 2.380 316 V HA 0.338 4.458 4.120 -0.000 0.000 0.286 316 V C -2.256 173.926 176.094 0.147 0.000 1.015 316 V CA -1.510 60.878 62.300 0.147 0.000 0.834 316 V CB 1.732 33.511 31.823 -0.074 0.000 1.009 316 V HN 0.569 nan 8.190 nan 0.000 0.428 317 P HA 0.143 nan 4.420 nan 0.000 0.280 317 P C -0.677 176.683 177.300 0.100 0.000 1.244 317 P CA -0.364 62.838 63.100 0.170 0.000 0.784 317 P CB 1.058 32.843 31.700 0.141 0.000 0.913 318 Q N 3.319 123.165 119.800 0.077 0.000 2.431 318 Q HA 0.146 4.486 4.340 -0.000 0.000 0.234 318 Q C 0.248 176.292 176.000 0.073 0.000 1.203 318 Q CA -0.058 55.770 55.803 0.041 0.000 0.902 318 Q CB -0.244 28.504 28.738 0.016 0.000 1.455 318 Q HN 0.521 nan 8.270 nan 0.000 0.515 319 L N 1.404 122.692 121.223 0.109 0.000 2.609 319 L HA 0.305 4.645 4.340 -0.000 0.000 0.230 319 L C 0.592 177.561 176.870 0.165 0.000 1.087 319 L CA -0.011 54.921 54.840 0.152 0.000 0.874 319 L CB 0.786 42.979 42.059 0.224 0.000 1.114 319 L HN 0.388 nan 8.230 nan 0.000 0.488 320 S N -1.375 114.414 115.700 0.148 0.000 2.565 320 S HA 0.612 5.082 4.470 -0.000 0.000 0.274 320 S C -0.551 174.126 174.600 0.129 0.000 1.144 320 S CA -0.251 58.034 58.200 0.140 0.000 0.849 320 S CB 1.344 64.654 63.200 0.183 0.000 1.103 320 S HN 0.133 nan 8.310 nan 0.000 0.455 321 G N 0.634 109.500 108.800 0.111 0.000 2.532 321 G HA2 0.723 4.683 3.960 -0.000 0.000 0.291 321 G HA3 0.723 4.683 3.960 -0.000 0.000 0.291 321 G C 0.061 175.047 174.900 0.144 0.000 1.349 321 G CA -0.076 45.092 45.100 0.113 0.000 1.038 321 G HN 1.485 nan 8.290 nan 0.000 0.518 322 V N -2.979 117.026 119.914 0.152 0.000 3.166 322 V HA 1.032 5.152 4.120 -0.000 0.000 0.317 322 V C 0.497 176.670 176.094 0.132 0.000 1.136 322 V CA 0.024 62.432 62.300 0.181 0.000 1.035 322 V CB 1.311 33.287 31.823 0.255 0.000 1.110 322 V HN 1.253 nan 8.190 nan 0.000 0.450 323 G N -0.505 108.376 108.800 0.135 0.000 3.243 323 G HA2 0.553 4.513 3.960 -0.000 0.000 0.248 323 G HA3 0.553 4.513 3.960 -0.000 0.000 0.248 323 G C 0.664 175.617 174.900 0.089 0.000 1.267 323 G CA -0.194 44.967 45.100 0.102 0.000 0.906 323 G HN 1.285 nan 8.290 nan 0.000 0.592 324 G N -0.615 108.233 108.800 0.080 0.000 2.443 324 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.219 324 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.219 324 G C 1.478 176.403 174.900 0.042 0.000 1.131 324 G CA 1.213 46.343 45.100 0.050 0.000 0.775 324 G HN 0.337 nan 8.290 nan 0.000 0.547 325 F N 1.992 121.922 119.950 -0.034 0.000 2.102 325 F HA -0.044 4.483 4.527 -0.000 0.000 0.298 325 F C 2.561 178.295 175.800 -0.110 0.000 1.105 325 F CA 1.987 59.953 58.000 -0.057 0.000 1.239 325 F CB -0.062 38.911 39.000 -0.045 0.000 0.991 325 F HN 0.199 nan 8.300 nan 0.000 0.474 326 E N 0.960 121.104 120.200 -0.093 0.000 2.028 326 E HA -0.161 4.188 4.350 -0.000 0.000 0.191 326 E C 2.284 178.637 176.600 -0.412 0.000 0.988 326 E CA 1.889 58.073 56.400 -0.361 0.000 0.799 326 E CB -0.653 28.988 29.700 -0.098 0.000 0.755 326 E HN 0.482 nan 8.360 nan 0.000 0.447 327 I N 0.930 121.389 120.570 -0.185 0.000 2.091 327 I HA -0.255 3.915 4.170 -0.000 0.000 0.239 327 I C 2.448 178.455 176.117 -0.182 0.000 1.061 327 I CA 1.639 62.859 61.300 -0.134 0.000 1.317 327 I CB -0.826 37.146 38.000 -0.047 0.000 1.031 327 I HN 0.242 nan 8.210 nan 0.000 0.401 328 G N -0.298 108.390 108.800 -0.187 0.000 2.462 328 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.220 328 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.220 328 G C 1.618 176.366 174.900 -0.253 0.000 1.121 328 G CA 1.597 46.586 45.100 -0.185 0.000 0.758 328 G HN 0.517 nan 8.290 nan 0.000 0.559 329 T N -4.649 109.663 114.554 -0.402 0.000 2.978 329 T HA 0.407 4.757 4.350 -0.000 0.000 0.248 329 T C 2.010 176.497 174.700 -0.355 0.000 1.018 329 T CA 0.962 62.816 62.100 -0.409 0.000 1.026 329 T CB 0.406 68.895 68.868 -0.631 0.000 1.032 329 T HN 1.305 nan 8.240 nan 0.000 0.485 330 G N 0.621 109.149 108.800 -0.452 0.000 2.253 330 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.251 330 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.251 330 G C 0.488 175.042 174.900 -0.576 0.000 0.998 330 G CA 0.001 44.853 45.100 -0.414 0.000 0.621 330 G HN 0.944 nan 8.290 nan 0.000 0.524 331 C N 1.170 120.156 119.300 -0.522 0.000 2.605 331 C HA 0.799 5.259 4.460 -0.000 0.000 0.404 331 C C 0.470 175.208 174.990 -0.420 0.000 1.284 331 C CA -0.450 58.377 59.018 -0.319 0.000 2.199 331 C CB -0.473 27.148 27.740 -0.199 0.000 2.647 331 C HN 0.373 nan 8.230 nan 0.000 0.604 332 Y N 2.859 123.175 120.300 0.027 0.000 2.698 332 Y HA 0.737 5.287 4.550 -0.000 0.000 0.332 332 Y C 0.179 176.068 175.900 -0.018 0.000 1.119 332 Y CA -0.968 57.145 58.100 0.023 0.000 1.109 332 Y CB 1.105 39.479 38.460 -0.142 0.000 1.308 332 Y HN 0.439 nan 8.280 nan 0.000 0.499 333 I N 1.443 122.085 120.570 0.120 0.000 2.545 333 I HA 0.298 4.467 4.170 -0.000 0.000 0.292 333 I C -1.083 174.926 176.117 -0.179 0.000 1.040 333 I CA -0.871 60.380 61.300 -0.083 0.000 1.068 333 I CB 1.840 39.804 38.000 -0.060 0.000 1.251 333 I HN 0.494 nan 8.210 nan 0.000 0.424 334 N N 7.581 126.050 118.700 -0.385 0.000 2.443 334 N HA 0.375 5.115 4.740 -0.000 0.000 0.269 334 N C -2.212 173.178 175.510 -0.200 0.000 0.985 334 N CA -1.990 50.838 53.050 -0.370 0.000 0.921 334 N CB 2.481 40.534 38.487 -0.723 0.000 1.195 334 N HN 0.289 nan 8.380 nan 0.000 0.492 335 P HA 0.086 nan 4.420 nan 0.000 0.255 335 P C -0.642 176.639 177.300 -0.032 0.000 1.301 335 P CA 0.205 63.342 63.100 0.062 0.000 0.817 335 P CB 0.423 32.307 31.700 0.306 0.000 1.259 336 V N 0.444 120.271 119.914 -0.145 0.000 2.555 336 V HA 0.248 4.368 4.120 -0.000 0.000 0.283 336 V C 0.022 176.056 176.094 -0.100 0.000 1.020 336 V CA -0.816 61.378 62.300 -0.176 0.000 0.883 336 V CB 0.475 32.033 31.823 -0.441 0.000 1.030 336 V HN -0.152 nan 8.190 nan 0.000 0.448 337 F N 6.210 126.057 119.950 -0.171 0.000 2.626 337 F HA 0.141 4.668 4.527 0.000 0.000 0.354 337 F C -0.389 175.103 175.800 -0.513 0.000 1.168 337 F CA -0.662 57.070 58.000 -0.448 0.000 1.368 337 F CB 0.537 39.228 39.000 -0.514 0.000 1.092 337 F HN 0.312 nan 8.300 nan 0.000 0.612 338 P HA -0.111 nan 4.420 nan 0.000 0.225 338 P C 0.796 177.625 177.300 -0.786 0.000 1.156 338 P CA 1.242 64.043 63.100 -0.498 0.000 0.787 338 P CB 0.205 31.689 31.700 -0.361 0.000 0.802 339 E N 0.140 119.795 120.200 -0.910 0.000 2.204 339 E HA -0.121 4.228 4.350 -0.000 0.000 0.194 339 E C 1.334 177.637 176.600 -0.495 0.000 0.989 339 E CA 1.046 56.867 56.400 -0.965 0.000 0.824 339 E CB -0.491 28.814 29.700 -0.659 0.000 0.756 339 E HN 0.276 nan 8.360 nan 0.000 0.477 340 D N -1.027 119.151 120.400 -0.370 0.000 2.360 340 D HA 0.028 4.668 4.640 -0.000 0.000 0.210 340 D C 1.372 177.501 176.300 -0.285 0.000 1.047 340 D CA 0.190 54.044 54.000 -0.243 0.000 0.854 340 D CB 0.667 41.377 40.800 -0.150 0.000 0.936 340 D HN 0.049 nan 8.370 nan 0.000 0.514 341 V N 1.103 120.767 119.914 -0.417 0.000 2.500 341 V HA -0.042 4.078 4.120 -0.000 0.000 0.243 341 V C 2.556 178.510 176.094 -0.233 0.000 1.039 341 V CA 1.351 63.343 62.300 -0.515 0.000 1.053 341 V CB -0.402 31.032 31.823 -0.649 0.000 0.695 341 V HN 0.127 nan 8.190 nan 0.000 0.463 342 A N 1.743 124.451 122.820 -0.186 0.000 1.892 342 A HA -0.309 4.011 4.320 -0.000 0.000 0.218 342 A C 2.206 179.785 177.584 -0.008 0.000 1.188 342 A CA 2.628 54.647 52.037 -0.030 0.000 0.631 342 A CB -0.521 18.525 19.000 0.077 0.000 0.822 342 A HN 0.749 nan 8.150 nan 0.000 0.447 343 K N -0.590 119.785 120.400 -0.042 0.000 1.969 343 K HA -0.093 4.227 4.320 -0.000 0.000 0.216 343 K C 1.562 178.173 176.600 0.020 0.000 1.048 343 K CA 1.762 58.044 56.287 -0.008 0.000 0.948 343 K CB -1.163 31.321 32.500 -0.027 0.000 0.726 343 K HN 0.103 nan 8.250 nan 0.000 0.442 344 V N 1.348 121.279 119.914 0.028 0.000 2.370 344 V HA -0.278 3.842 4.120 -0.000 0.000 0.252 344 V C 2.580 178.737 176.094 0.105 0.000 1.068 344 V CA 1.946 64.300 62.300 0.090 0.000 1.061 344 V CB -0.598 31.332 31.823 0.179 0.000 0.656 344 V HN 0.411 nan 8.190 nan 0.000 0.455 345 M N -0.486 119.169 119.600 0.093 0.000 2.132 345 M HA -0.074 4.406 4.480 -0.000 0.000 0.263 345 M C 2.153 178.495 176.300 0.070 0.000 1.065 345 M CA 1.530 56.889 55.300 0.098 0.000 1.122 345 M CB -1.185 31.465 32.600 0.083 0.000 1.365 345 M HN 0.290 nan 8.290 nan 0.000 0.411 346 R N -0.061 120.473 120.500 0.056 0.000 2.339 346 R HA -0.054 4.286 4.340 -0.000 0.000 0.199 346 R C 1.466 177.792 176.300 0.043 0.000 1.018 346 R CA 0.432 56.561 56.100 0.049 0.000 1.036 346 R CB 0.125 30.452 30.300 0.046 0.000 0.899 346 R HN 0.365 nan 8.270 nan 0.000 0.473 347 E N 0.235 120.464 120.200 0.048 0.000 2.256 347 E HA 0.006 4.356 4.350 -0.000 0.000 0.198 347 E C 0.699 177.324 176.600 0.042 0.000 0.908 347 E CA 0.079 56.505 56.400 0.042 0.000 0.915 347 E CB -0.307 29.418 29.700 0.042 0.000 0.890 347 E HN 0.004 nan 8.360 nan 0.000 0.484 348 V N 1.759 121.704 119.914 0.052 0.000 2.872 348 V HA -0.032 4.088 4.120 -0.000 0.000 0.302 348 V C 0.275 176.390 176.094 0.034 0.000 1.166 348 V CA 0.671 62.998 62.300 0.045 0.000 1.298 348 V CB 0.697 32.551 31.823 0.053 0.000 0.894 348 V HN 0.192 nan 8.190 nan 0.000 0.509 349 S N 4.511 120.227 115.700 0.027 0.000 2.715 349 S HA 0.721 5.191 4.470 -0.000 0.000 0.307 349 S C -0.216 174.395 174.600 0.018 0.000 1.119 349 S CA -0.842 57.371 58.200 0.022 0.000 0.937 349 S CB 1.579 64.790 63.200 0.020 0.000 1.150 349 S HN 0.766 nan 8.310 nan 0.000 0.521 350 L N 1.870 123.102 121.223 0.015 0.000 3.366 350 L HA 0.274 4.614 4.340 -0.000 0.000 0.304 350 L C 0.419 177.295 176.870 0.011 0.000 1.292 350 L CA -0.337 54.511 54.840 0.012 0.000 1.012 350 L CB 0.431 42.496 42.059 0.010 0.000 1.414 350 L HN 0.544 nan 8.230 nan 0.000 0.603 351 T N 0.000 114.561 114.554 0.011 0.000 3.816 351 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 351 T CA 0.000 62.106 62.100 0.010 0.000 1.349 351 T CB 0.000 68.874 68.868 0.011 0.000 0.612 351 T HN 0.000 nan 8.240 nan 0.000 0.658