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 1v1g_1_A DATA FIRST_RESID 15 DATA SEQUENCE RPPGYEDPEL LASVTPFTVE EVEALYELFK KLSSSIIDDG LIHKEEFQLA DATA SEQUENCE LFRNRNRRNL FADRIFDVFD VKRNGVIEFG EFVRSLGVFH PSAPVHEKVK DATA SEQUENCE FAFKLYDLRQ TGFIEREELK EMVVALLHES ELVLSEDMIE VMVDKAFVQA DATA SEQUENCE DRKNDGKIDI DEWKDFVSLN PSLIKNMTLP YLKDINRT 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 15 R HA 0.000 nan 4.340 nan 0.000 0.208 15 R C 0.000 176.206 176.300 -0.157 0.000 0.893 15 R CA 0.000 55.973 56.100 -0.212 0.000 0.921 15 R CB 0.000 30.220 30.300 -0.133 0.000 0.687 16 P HA 0.532 nan 4.420 nan 0.000 0.280 16 P C -2.546 174.808 177.300 0.090 0.000 1.272 16 P CA -1.452 61.655 63.100 0.012 0.000 0.819 16 P CB 0.224 31.949 31.700 0.042 0.000 1.122 17 P HA 0.039 nan 4.420 nan 0.000 0.267 17 P C 0.865 178.245 177.300 0.134 0.000 1.201 17 P CA 0.863 64.025 63.100 0.103 0.000 0.775 17 P CB 0.026 31.773 31.700 0.079 0.000 0.854 18 G N 0.617 109.490 108.800 0.122 0.000 2.245 18 G HA2 -0.326 3.634 3.960 -0.002 0.000 0.264 18 G HA3 -0.326 3.634 3.960 -0.002 0.000 0.264 18 G C 0.089 175.047 174.900 0.096 0.000 0.985 18 G CA 0.381 45.549 45.100 0.114 0.000 0.625 18 G HN 0.677 nan 8.290 nan 0.000 0.536 19 Y N 1.964 122.266 120.300 0.004 0.000 2.712 19 Y HA 0.439 4.988 4.550 -0.002 0.000 0.333 19 Y C 0.404 176.284 175.900 -0.033 0.000 1.225 19 Y CA 0.457 58.535 58.100 -0.037 0.000 1.499 19 Y CB 0.549 38.999 38.460 -0.016 0.000 1.288 19 Y HN 0.337 nan 8.280 nan 0.000 0.575 20 E N 5.296 124.965 120.200 -0.886 0.000 2.265 20 E HA 0.111 4.460 4.350 -0.002 0.000 0.262 20 E C -1.583 174.483 176.600 -0.889 0.000 0.889 20 E CA -0.911 55.065 56.400 -0.706 0.000 0.789 20 E CB 0.646 30.203 29.700 -0.238 0.000 1.221 20 E HN 0.671 nan 8.360 nan 0.000 0.414 21 D N 6.195 126.137 120.400 -0.764 0.000 2.502 21 D HA -0.044 4.595 4.640 -0.002 0.000 0.249 21 D C -1.328 174.873 176.300 -0.164 0.000 1.188 21 D CA -1.403 52.402 54.000 -0.326 0.000 0.890 21 D CB 1.284 42.028 40.800 -0.094 0.000 1.140 21 D HN 0.326 nan 8.370 nan 0.000 0.505 22 P HA -0.147 nan 4.420 nan 0.000 0.220 22 P C 1.151 178.452 177.300 0.002 0.000 1.148 22 P CA 0.790 63.889 63.100 -0.002 0.000 0.803 22 P CB 0.395 32.125 31.700 0.050 0.000 0.782 23 E N -0.661 119.540 120.200 0.002 0.000 2.130 23 E HA -0.190 4.159 4.350 -0.002 0.000 0.196 23 E C 1.923 178.512 176.600 -0.017 0.000 0.998 23 E CA 0.664 57.066 56.400 0.003 0.000 0.806 23 E CB -0.543 29.162 29.700 0.010 0.000 0.738 23 E HN 0.016 nan 8.360 nan 0.000 0.459 24 L N 0.432 121.630 121.223 -0.041 0.000 1.976 24 L HA -0.171 4.168 4.340 -0.002 0.000 0.209 24 L C 2.016 178.850 176.870 -0.061 0.000 1.071 24 L CA 1.704 56.511 54.840 -0.056 0.000 0.746 24 L CB -0.695 41.315 42.059 -0.082 0.000 0.890 24 L HN 0.214 nan 8.230 nan 0.000 0.432 25 L N -0.636 120.543 121.223 -0.072 0.000 2.046 25 L HA -0.187 4.152 4.340 -0.002 0.000 0.208 25 L C 2.659 179.519 176.870 -0.017 0.000 1.077 25 L CA 1.228 56.024 54.840 -0.073 0.000 0.747 25 L CB -0.933 41.050 42.059 -0.126 0.000 0.896 25 L HN 0.382 nan 8.230 nan 0.000 0.432 26 A N -0.237 122.588 122.820 0.009 0.000 1.958 26 A HA -0.295 4.024 4.320 -0.002 0.000 0.221 26 A C 2.478 180.055 177.584 -0.011 0.000 1.178 26 A CA 2.377 54.432 52.037 0.031 0.000 0.642 26 A CB -0.758 18.262 19.000 0.034 0.000 0.816 26 A HN 0.505 nan 8.150 nan 0.000 0.453 27 S N -0.858 114.826 115.700 -0.028 0.000 2.558 27 S HA 0.111 4.580 4.470 -0.002 0.000 0.217 27 S C 1.139 175.703 174.600 -0.061 0.000 0.975 27 S CA 0.942 59.117 58.200 -0.041 0.000 0.912 27 S CB -0.185 62.995 63.200 -0.034 0.000 0.776 27 S HN 1.079 nan 8.310 nan 0.000 0.526 28 V N -0.698 119.174 119.914 -0.070 0.000 3.346 28 V HA 0.448 4.567 4.120 -0.002 0.000 0.309 28 V C 0.297 176.323 176.094 -0.114 0.000 1.457 28 V CA 0.253 62.502 62.300 -0.086 0.000 1.069 28 V CB -0.629 31.145 31.823 -0.081 0.000 0.944 28 V HN 0.597 nan 8.190 nan 0.000 0.449 29 T N -3.828 110.648 114.554 -0.130 0.000 2.883 29 T HA 0.622 4.971 4.350 -0.002 0.000 0.296 29 T C -2.467 172.037 174.700 -0.327 0.000 1.117 29 T CA -1.409 60.557 62.100 -0.223 0.000 1.006 29 T CB 1.750 70.529 68.868 -0.147 0.000 1.191 29 T HN -0.039 nan 8.240 nan 0.000 0.508 30 P HA 0.099 nan 4.420 nan 0.000 0.226 30 P C 0.012 176.885 177.300 -0.712 0.000 1.146 30 P CA 0.605 63.243 63.100 -0.771 0.000 0.773 30 P CB -0.275 30.638 31.700 -1.311 0.000 0.772 31 F N -0.003 119.792 119.950 -0.259 0.000 2.399 31 F HA 0.209 4.735 4.527 -0.001 0.000 0.313 31 F C 1.751 177.505 175.800 -0.077 0.000 1.202 31 F CA -0.523 57.400 58.000 -0.129 0.000 1.192 31 F CB 0.038 39.002 39.000 -0.061 0.000 1.256 31 F HN -0.261 nan 8.300 nan 0.000 0.558 32 T N -2.434 112.248 114.554 0.212 0.000 2.948 32 T HA 0.341 4.690 4.350 -0.002 0.000 0.285 32 T C 0.847 175.613 174.700 0.111 0.000 1.019 32 T CA -0.902 61.267 62.100 0.116 0.000 1.013 32 T CB 1.422 70.347 68.868 0.094 0.000 1.117 32 T HN 0.298 nan 8.240 nan 0.000 0.533 33 V N 1.460 121.420 119.914 0.077 0.000 2.250 33 V HA -0.225 3.895 4.120 -0.002 0.000 0.250 33 V C 2.692 178.835 176.094 0.082 0.000 1.060 33 V CA 2.395 64.738 62.300 0.072 0.000 1.030 33 V CB -1.176 30.682 31.823 0.059 0.000 0.643 33 V HN 0.920 nan 8.190 nan 0.000 0.445 34 E N 0.114 120.361 120.200 0.079 0.000 2.110 34 E HA -0.207 4.142 4.350 -0.002 0.000 0.193 34 E C 2.135 178.784 176.600 0.082 0.000 0.988 34 E CA 1.423 57.870 56.400 0.079 0.000 0.804 34 E CB -0.336 29.407 29.700 0.072 0.000 0.745 34 E HN 0.706 nan 8.360 nan 0.000 0.458 35 E N 0.184 120.434 120.200 0.084 0.000 2.106 35 E HA -0.119 4.230 4.350 -0.002 0.000 0.192 35 E C 2.050 178.638 176.600 -0.019 0.000 0.984 35 E CA 1.022 57.449 56.400 0.045 0.000 0.806 35 E CB 0.024 29.788 29.700 0.105 0.000 0.750 35 E HN 0.067 nan 8.360 nan 0.000 0.458 36 V N 1.367 121.302 119.914 0.035 0.000 2.270 36 V HA -0.256 3.863 4.120 -0.002 0.000 0.245 36 V C 2.058 178.270 176.094 0.197 0.000 1.043 36 V CA 1.891 64.231 62.300 0.067 0.000 1.014 36 V CB -0.472 31.402 31.823 0.084 0.000 0.645 36 V HN 0.207 nan 8.190 nan 0.000 0.447 37 E N 0.195 120.494 120.200 0.165 0.000 2.086 37 E HA -0.287 4.062 4.350 -0.002 0.000 0.200 37 E C 2.301 179.023 176.600 0.202 0.000 1.012 37 E CA 1.631 58.145 56.400 0.190 0.000 0.812 37 E CB -0.409 29.374 29.700 0.138 0.000 0.743 37 E HN 0.602 nan 8.360 nan 0.000 0.453 38 A N 0.763 123.669 122.820 0.142 0.000 1.883 38 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 38 A C 2.169 179.856 177.584 0.173 0.000 1.186 38 A CA 1.339 53.450 52.037 0.123 0.000 0.624 38 A CB -0.742 18.308 19.000 0.083 0.000 0.822 38 A HN 0.195 nan 8.150 nan 0.000 0.444 39 L N -1.846 119.494 121.223 0.196 0.000 2.265 39 L HA -0.170 4.169 4.340 -0.002 0.000 0.215 39 L C 2.487 179.704 176.870 0.579 0.000 1.117 39 L CA 0.954 55.995 54.840 0.335 0.000 0.782 39 L CB -0.437 41.727 42.059 0.175 0.000 0.914 39 L HN 0.570 nan 8.230 nan 0.000 0.441 40 Y N 0.956 121.438 120.300 0.304 0.000 2.200 40 Y HA -0.207 4.343 4.550 -0.002 0.000 0.290 40 Y C 2.518 178.454 175.900 0.060 0.000 1.137 40 Y CA 1.225 59.337 58.100 0.019 0.000 1.163 40 Y CB -0.076 38.239 38.460 -0.242 0.000 0.988 40 Y HN 0.156 nan 8.280 nan 0.000 0.518 41 E N 0.176 120.412 120.200 0.059 0.000 2.038 41 E HA -0.226 4.123 4.350 -0.002 0.000 0.195 41 E C 2.309 178.908 176.600 -0.002 0.000 1.000 41 E CA 1.453 57.821 56.400 -0.053 0.000 0.803 41 E CB -0.979 28.722 29.700 0.002 0.000 0.750 41 E HN 0.511 nan 8.360 nan 0.000 0.448 42 L N 0.196 121.492 121.223 0.122 0.000 2.083 42 L HA -0.115 4.225 4.340 -0.002 0.000 0.209 42 L C 2.262 179.182 176.870 0.083 0.000 1.083 42 L CA 1.467 56.386 54.840 0.133 0.000 0.752 42 L CB -0.589 41.615 42.059 0.242 0.000 0.899 42 L HN 0.034 nan 8.230 nan 0.000 0.433 43 F N 0.500 120.455 119.950 0.009 0.000 2.102 43 F HA -0.189 4.337 4.527 -0.001 0.000 0.298 43 F C 2.325 178.033 175.800 -0.153 0.000 1.105 43 F CA 1.846 59.750 58.000 -0.161 0.000 1.239 43 F CB -0.249 38.826 39.000 0.125 0.000 0.991 43 F HN 0.030 nan 8.300 nan 0.000 0.474 44 K N 0.342 120.637 120.400 -0.175 0.000 2.020 44 K HA -0.236 4.083 4.320 -0.002 0.000 0.212 44 K C 2.172 178.617 176.600 -0.258 0.000 1.050 44 K CA 1.761 57.879 56.287 -0.283 0.000 0.929 44 K CB -0.317 31.986 32.500 -0.327 0.000 0.714 44 K HN 0.220 nan 8.250 nan 0.000 0.443 45 K N 0.905 121.191 120.400 -0.190 0.000 2.001 45 K HA -0.192 4.127 4.320 -0.002 0.000 0.223 45 K C 2.145 178.632 176.600 -0.188 0.000 1.055 45 K CA 1.794 57.990 56.287 -0.152 0.000 0.965 45 K CB -0.554 31.886 32.500 -0.100 0.000 0.730 45 K HN 0.198 nan 8.250 nan 0.000 0.449 46 L N 0.945 122.026 121.223 -0.236 0.000 2.275 46 L HA -0.086 4.253 4.340 -0.002 0.000 0.215 46 L C 2.079 178.779 176.870 -0.284 0.000 1.119 46 L CA 1.136 55.845 54.840 -0.220 0.000 0.790 46 L CB -0.578 41.373 42.059 -0.179 0.000 0.919 46 L HN 0.168 nan 8.230 nan 0.000 0.443 47 S N -1.868 113.544 115.700 -0.481 0.000 2.577 47 S HA 0.053 4.522 4.470 -0.002 0.000 0.219 47 S C 1.535 176.015 174.600 -0.200 0.000 0.962 47 S CA 0.194 58.122 58.200 -0.453 0.000 0.921 47 S CB 0.285 62.935 63.200 -0.916 0.000 0.789 47 S HN 0.488 nan 8.310 nan 0.000 0.497 48 S N 0.873 116.476 115.700 -0.161 0.000 2.631 48 S HA 0.074 4.543 4.470 -0.002 0.000 0.246 48 S C 1.755 176.314 174.600 -0.068 0.000 1.068 48 S CA 0.665 58.807 58.200 -0.096 0.000 0.995 48 S CB -0.444 62.692 63.200 -0.107 0.000 0.944 48 S HN 0.518 nan 8.310 nan 0.000 0.529 49 S N 2.112 117.769 115.700 -0.071 0.000 2.429 49 S HA -0.230 4.239 4.470 -0.002 0.000 0.251 49 S C 1.487 176.066 174.600 -0.035 0.000 1.104 49 S CA 2.130 60.301 58.200 -0.050 0.000 1.130 49 S CB -0.684 62.493 63.200 -0.039 0.000 1.000 49 S HN 0.705 nan 8.310 nan 0.000 0.449 50 I N -0.278 120.274 120.570 -0.030 0.000 3.878 50 I HA 0.381 4.550 4.170 -0.002 0.000 0.273 50 I C 0.196 176.285 176.117 -0.047 0.000 1.165 50 I CA -0.119 61.161 61.300 -0.034 0.000 1.360 50 I CB 0.524 38.506 38.000 -0.030 0.000 1.539 50 I HN 0.247 nan 8.210 nan 0.000 0.447 51 I N 0.097 120.639 120.570 -0.048 0.000 2.693 51 I HA 0.321 4.490 4.170 -0.002 0.000 0.303 51 I C -0.809 175.302 176.117 -0.009 0.000 1.025 51 I CA -0.342 60.930 61.300 -0.046 0.000 1.086 51 I CB 1.759 39.698 38.000 -0.100 0.000 1.268 51 I HN 0.023 nan 8.210 nan 0.000 0.440 52 D N 3.436 123.836 120.400 0.001 0.000 2.795 52 D HA 0.130 4.769 4.640 -0.002 0.000 0.335 52 D C -0.279 176.042 176.300 0.034 0.000 1.262 52 D CA -0.103 53.899 54.000 0.003 0.000 0.885 52 D CB 0.496 41.288 40.800 -0.012 0.000 1.047 52 D HN 0.599 nan 8.370 nan 0.000 0.500 53 D N -0.300 120.143 120.400 0.071 0.000 2.440 53 D HA 0.153 4.792 4.640 -0.002 0.000 0.216 53 D C 1.414 177.793 176.300 0.133 0.000 1.150 53 D CA -0.065 53.999 54.000 0.106 0.000 0.832 53 D CB 0.094 40.983 40.800 0.147 0.000 0.992 53 D HN 0.329 nan 8.370 nan 0.000 0.502 54 G N 0.556 109.431 108.800 0.126 0.000 2.168 54 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.257 54 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.257 54 G C -0.152 174.945 174.900 0.327 0.000 0.997 54 G CA 0.598 45.833 45.100 0.225 0.000 0.708 54 G HN 0.428 nan 8.290 nan 0.000 0.520 55 L N -0.308 121.031 121.223 0.193 0.000 2.370 55 L HA 0.608 4.947 4.340 -0.002 0.000 0.266 55 L C 0.466 177.377 176.870 0.069 0.000 1.002 55 L CA -1.265 53.690 54.840 0.192 0.000 0.818 55 L CB 2.066 44.163 42.059 0.064 0.000 1.325 55 L HN -0.050 nan 8.230 nan 0.000 0.418 56 I N 2.476 123.092 120.570 0.076 0.000 2.269 56 I HA 0.194 4.363 4.170 -0.002 0.000 0.293 56 I C 0.407 176.630 176.117 0.177 0.000 1.106 56 I CA -0.436 60.906 61.300 0.070 0.000 1.248 56 I CB -0.042 38.006 38.000 0.080 0.000 1.444 56 I HN 0.503 nan 8.210 nan 0.000 0.497 57 H N 5.807 124.974 119.070 0.162 0.000 2.757 57 H HA 0.012 4.568 4.556 -0.001 0.000 0.370 57 H C 1.122 176.546 175.328 0.160 0.000 1.172 57 H CA 0.252 56.402 56.048 0.171 0.000 1.426 57 H CB 1.462 31.270 29.762 0.077 0.000 1.438 57 H HN 0.570 nan 8.280 nan 0.000 0.612 58 K N 1.898 122.299 120.400 0.002 0.000 2.097 58 K HA -0.144 4.175 4.320 -0.002 0.000 0.205 58 K C 1.220 177.780 176.600 -0.066 0.000 1.050 58 K CA 1.671 57.700 56.287 -0.430 0.000 0.938 58 K CB -0.065 31.665 32.500 -1.284 0.000 0.718 58 K HN 0.657 nan 8.250 nan 0.000 0.442 59 E N 1.481 121.676 120.200 -0.009 0.000 2.108 59 E HA -0.255 4.094 4.350 -0.002 0.000 0.203 59 E C 1.706 178.357 176.600 0.084 0.000 1.022 59 E CA 2.098 58.516 56.400 0.031 0.000 0.823 59 E CB -0.316 29.395 29.700 0.019 0.000 0.744 59 E HN 0.609 nan 8.360 nan 0.000 0.456 60 E N -0.292 119.989 120.200 0.135 0.000 2.371 60 E HA -0.052 4.297 4.350 -0.002 0.000 0.194 60 E C 1.581 178.308 176.600 0.212 0.000 1.012 60 E CA 0.194 56.675 56.400 0.136 0.000 0.860 60 E CB -0.076 29.690 29.700 0.110 0.000 0.811 60 E HN 0.162 nan 8.360 nan 0.000 0.502 61 F N 2.214 122.218 119.950 0.089 0.000 2.128 61 F HA -0.110 4.415 4.527 -0.002 0.000 0.295 61 F C 2.157 178.010 175.800 0.089 0.000 1.100 61 F CA 1.368 59.443 58.000 0.126 0.000 1.260 61 F CB -0.246 38.926 39.000 0.288 0.000 1.009 61 F HN -0.082 nan 8.300 nan 0.000 0.476 62 Q N -0.193 119.688 119.800 0.136 0.000 1.967 62 Q HA -0.297 4.042 4.340 -0.002 0.000 0.210 62 Q C 2.185 178.240 176.000 0.091 0.000 1.005 62 Q CA 2.303 58.142 55.803 0.061 0.000 0.862 62 Q CB -0.875 27.903 28.738 0.067 0.000 0.939 62 Q HN 0.341 nan 8.270 nan 0.000 0.417 63 L N 0.437 121.740 121.223 0.133 0.000 2.030 63 L HA -0.321 4.018 4.340 -0.002 0.000 0.222 63 L C 2.229 179.090 176.870 -0.015 0.000 1.082 63 L CA 2.469 57.399 54.840 0.151 0.000 0.785 63 L CB -0.974 41.135 42.059 0.083 0.000 0.895 63 L HN 0.303 nan 8.230 nan 0.000 0.439 64 A N -1.394 121.390 122.820 -0.060 0.000 1.933 64 A HA -0.160 4.159 4.320 -0.002 0.000 0.218 64 A C 2.267 179.754 177.584 -0.162 0.000 1.175 64 A CA 1.871 53.835 52.037 -0.121 0.000 0.628 64 A CB -0.719 18.233 19.000 -0.082 0.000 0.814 64 A HN 0.492 nan 8.150 nan 0.000 0.444 65 L N -1.686 119.413 121.223 -0.208 0.000 2.072 65 L HA -0.107 4.232 4.340 -0.002 0.000 0.205 65 L C 2.544 179.409 176.870 -0.008 0.000 1.079 65 L CA 1.649 56.389 54.840 -0.166 0.000 0.752 65 L CB -0.654 41.258 42.059 -0.246 0.000 0.906 65 L HN 0.657 nan 8.230 nan 0.000 0.436 66 F N 0.674 120.568 119.950 -0.094 0.000 2.069 66 F HA -0.250 4.276 4.527 -0.002 0.000 0.298 66 F C 2.615 178.387 175.800 -0.046 0.000 1.113 66 F CA 1.057 59.025 58.000 -0.054 0.000 1.214 66 F CB -0.007 38.967 39.000 -0.044 0.000 0.978 66 F HN -0.068 nan 8.300 nan 0.000 0.474 67 R N 1.600 121.764 120.500 -0.560 0.000 1.730 67 R HA -0.140 4.199 4.340 -0.002 0.000 0.133 67 R C 0.585 176.730 176.300 -0.259 0.000 0.773 67 R CA 1.066 56.815 56.100 -0.586 0.000 1.633 67 R CB -1.967 28.039 30.300 -0.490 0.000 0.594 67 R HN 0.402 nan 8.270 nan 0.000 0.666 68 N N 3.353 121.938 118.700 -0.192 0.000 2.484 68 N HA -0.089 4.650 4.740 -0.002 0.000 0.295 68 N C -0.281 175.173 175.510 -0.092 0.000 1.240 68 N CA 0.092 53.067 53.050 -0.125 0.000 1.085 68 N CB -0.600 37.822 38.487 -0.108 0.000 1.465 68 N HN 0.229 nan 8.380 nan 0.000 0.496 69 R N 0.840 121.300 120.500 -0.067 0.000 2.500 69 R HA -0.086 4.253 4.340 -0.002 0.000 0.281 69 R C -0.438 175.847 176.300 -0.025 0.000 0.953 69 R CA 0.377 56.461 56.100 -0.026 0.000 1.108 69 R CB 0.316 30.619 30.300 0.004 0.000 0.901 69 R HN 0.452 nan 8.270 nan 0.000 0.410 70 N N 1.908 120.597 118.700 -0.018 0.000 3.490 70 N HA 0.159 4.898 4.740 -0.002 0.000 0.213 70 N C 0.665 176.184 175.510 0.014 0.000 1.237 70 N CA 0.031 53.083 53.050 0.003 0.000 1.142 70 N CB 0.271 38.750 38.487 -0.014 0.000 1.246 70 N HN 0.441 nan 8.380 nan 0.000 0.684 71 R N 0.327 120.825 120.500 -0.004 0.000 1.963 71 R HA 0.287 4.626 4.340 -0.002 0.000 0.193 71 R C -0.170 176.186 176.300 0.093 0.000 1.437 71 R CA 0.561 56.686 56.100 0.042 0.000 1.176 71 R CB -0.186 30.146 30.300 0.053 0.000 0.864 71 R HN 0.104 nan 8.270 nan 0.000 0.495 72 R N 0.341 120.930 120.500 0.148 0.000 2.678 72 R HA 0.137 4.476 4.340 -0.002 0.000 0.267 72 R C 0.235 176.698 176.300 0.271 0.000 1.173 72 R CA -0.336 55.900 56.100 0.227 0.000 1.061 72 R CB -0.007 30.473 30.300 0.299 0.000 1.262 72 R HN 0.253 nan 8.270 nan 0.000 0.427 73 N N 2.341 121.145 118.700 0.174 0.000 2.171 73 N HA -0.239 4.500 4.740 -0.002 0.000 0.200 73 N C 0.901 176.444 175.510 0.055 0.000 0.991 73 N CA 2.286 55.397 53.050 0.102 0.000 0.906 73 N CB 0.157 38.691 38.487 0.079 0.000 1.060 73 N HN 0.588 nan 8.380 nan 0.000 0.510 74 L N -1.400 119.835 121.223 0.019 0.000 2.558 74 L HA 0.081 4.420 4.340 -0.002 0.000 0.225 74 L C 0.755 177.300 176.870 -0.543 0.000 1.128 74 L CA 0.146 54.813 54.840 -0.288 0.000 0.868 74 L CB -0.117 41.674 42.059 -0.447 0.000 1.006 74 L HN 0.012 nan 8.230 nan 0.000 0.454 75 F N -0.887 119.136 119.950 0.122 0.000 2.688 75 F HA 0.371 4.897 4.527 -0.001 0.000 0.310 75 F C 2.113 178.025 175.800 0.187 0.000 1.098 75 F CA 0.073 58.170 58.000 0.160 0.000 1.228 75 F CB -0.207 38.909 39.000 0.192 0.000 1.042 75 F HN -0.076 nan 8.300 nan 0.000 0.557 76 A N 0.077 123.049 122.820 0.253 0.000 1.933 76 A HA -0.173 4.146 4.320 -0.002 0.000 0.218 76 A C 1.928 179.721 177.584 0.349 0.000 1.175 76 A CA 2.037 54.226 52.037 0.253 0.000 0.628 76 A CB -0.483 18.590 19.000 0.123 0.000 0.814 76 A HN 0.188 nan 8.150 nan 0.000 0.444 77 D N -0.903 119.629 120.400 0.221 0.000 2.219 77 D HA -0.058 4.582 4.640 -0.002 0.000 0.205 77 D C 2.180 178.646 176.300 0.278 0.000 0.970 77 D CA 0.547 54.674 54.000 0.211 0.000 0.851 77 D CB -0.128 40.719 40.800 0.079 0.000 0.943 77 D HN 0.230 nan 8.370 nan 0.000 0.488 78 R N 0.203 120.871 120.500 0.279 0.000 2.075 78 R HA 0.063 4.402 4.340 -0.002 0.000 0.226 78 R C 2.327 178.824 176.300 0.329 0.000 1.114 78 R CA 0.337 56.607 56.100 0.284 0.000 0.972 78 R CB -0.400 30.105 30.300 0.343 0.000 0.869 78 R HN 0.287 nan 8.270 nan 0.000 0.437 79 I N 0.148 120.981 120.570 0.438 0.000 2.252 79 I HA -0.259 3.910 4.170 -0.002 0.000 0.245 79 I C 2.339 178.758 176.117 0.503 0.000 1.102 79 I CA 1.113 62.740 61.300 0.545 0.000 1.385 79 I CB -0.635 37.691 38.000 0.542 0.000 1.064 79 I HN 0.014 nan 8.210 nan 0.000 0.414 80 F N 2.295 122.447 119.950 0.337 0.000 2.134 80 F HA -0.282 4.244 4.527 -0.001 0.000 0.299 80 F C 2.059 177.901 175.800 0.070 0.000 1.097 80 F CA 2.118 60.142 58.000 0.041 0.000 1.264 80 F CB -0.323 38.754 39.000 0.128 0.000 1.001 80 F HN 0.056 nan 8.300 nan 0.000 0.479 81 D N -0.335 120.244 120.400 0.297 0.000 2.144 81 D HA -0.185 4.454 4.640 -0.002 0.000 0.199 81 D C 2.273 178.573 176.300 0.001 0.000 0.984 81 D CA 1.880 55.971 54.000 0.151 0.000 0.834 81 D CB -0.018 40.887 40.800 0.174 0.000 0.955 81 D HN 0.291 nan 8.370 nan 0.000 0.465 82 V N -2.378 117.546 119.914 0.017 0.000 2.725 82 V HA 0.028 4.147 4.120 -0.002 0.000 0.247 82 V C 1.871 177.920 176.094 -0.074 0.000 1.058 82 V CA 0.519 62.726 62.300 -0.155 0.000 1.080 82 V CB -0.906 30.611 31.823 -0.509 0.000 0.713 82 V HN 0.016 nan 8.190 nan 0.000 0.465 83 F N 1.946 121.844 119.950 -0.086 0.000 2.147 83 F HA -0.110 4.416 4.527 -0.001 0.000 0.301 83 F C 1.637 177.316 175.800 -0.202 0.000 1.084 83 F CA 2.129 60.088 58.000 -0.068 0.000 1.268 83 F CB -0.526 38.390 39.000 -0.140 0.000 1.009 83 F HN 0.297 nan 8.300 nan 0.000 0.486 84 D N 0.422 120.724 120.400 -0.163 0.000 2.745 84 D HA 0.028 4.667 4.640 -0.002 0.000 0.229 84 D C 1.430 177.655 176.300 -0.125 0.000 1.088 84 D CA 0.148 54.014 54.000 -0.223 0.000 1.054 84 D CB -0.071 40.530 40.800 -0.331 0.000 1.132 84 D HN -0.033 nan 8.370 nan 0.000 0.464 85 V N 1.952 121.801 119.914 -0.108 0.000 2.231 85 V HA -0.243 3.876 4.120 -0.002 0.000 0.248 85 V C 1.294 177.346 176.094 -0.071 0.000 1.054 85 V CA 1.637 63.880 62.300 -0.094 0.000 1.015 85 V CB -0.626 31.140 31.823 -0.095 0.000 0.638 85 V HN 0.521 nan 8.190 nan 0.000 0.444 86 K N 2.004 122.367 120.400 -0.062 0.000 2.220 86 K HA 0.245 4.564 4.320 -0.002 0.000 0.283 86 K C -0.328 176.249 176.600 -0.037 0.000 1.098 86 K CA -0.310 55.951 56.287 -0.043 0.000 0.928 86 K CB -0.018 32.461 32.500 -0.035 0.000 1.214 86 K HN 0.312 nan 8.250 nan 0.000 0.442 87 R N 3.454 123.935 120.500 -0.031 0.000 2.903 87 R HA -0.095 4.244 4.340 -0.002 0.000 0.315 87 R C 0.003 176.305 176.300 0.002 0.000 1.219 87 R CA 0.210 56.300 56.100 -0.016 0.000 0.977 87 R CB -0.648 29.646 30.300 -0.009 0.000 1.042 87 R HN 0.778 nan 8.270 nan 0.000 0.466 88 N N 0.228 118.931 118.700 0.004 0.000 2.301 88 N HA 0.054 4.793 4.740 -0.002 0.000 0.247 88 N C 0.764 176.300 175.510 0.043 0.000 1.347 88 N CA 0.142 53.204 53.050 0.021 0.000 0.844 88 N CB 0.896 39.389 38.487 0.011 0.000 1.332 88 N HN 0.480 nan 8.380 nan 0.000 0.494 89 G N -0.524 108.323 108.800 0.078 0.000 2.205 89 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.261 89 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.261 89 G C -0.036 175.005 174.900 0.236 0.000 0.980 89 G CA 0.815 46.018 45.100 0.172 0.000 0.632 89 G HN 1.200 nan 8.290 nan 0.000 0.533 90 V N -2.570 117.383 119.914 0.066 0.000 3.167 90 V HA 0.886 5.005 4.120 -0.002 0.000 0.310 90 V C -0.123 175.901 176.094 -0.116 0.000 1.207 90 V CA -1.787 60.526 62.300 0.021 0.000 1.059 90 V CB 2.087 33.836 31.823 -0.122 0.000 1.079 90 V HN 0.350 nan 8.190 nan 0.000 0.446 91 I N 1.829 122.361 120.570 -0.064 0.000 2.355 91 I HA 0.456 4.626 4.170 -0.002 0.000 0.288 91 I C 0.250 176.512 176.117 0.242 0.000 0.999 91 I CA -0.142 61.166 61.300 0.013 0.000 1.163 91 I CB 1.447 39.437 38.000 -0.018 0.000 1.316 91 I HN 0.754 nan 8.210 nan 0.000 0.454 92 E N 4.845 125.130 120.200 0.141 0.000 2.314 92 E HA 0.151 4.500 4.350 -0.002 0.000 0.262 92 E C 0.556 177.079 176.600 -0.129 0.000 1.093 92 E CA -0.615 55.853 56.400 0.113 0.000 0.908 92 E CB 1.214 30.941 29.700 0.044 0.000 1.091 92 E HN 0.474 nan 8.360 nan 0.000 0.425 93 F N 2.114 121.638 119.950 -0.710 0.000 2.043 93 F HA -0.179 4.347 4.527 -0.002 0.000 0.297 93 F C 2.023 177.611 175.800 -0.354 0.000 1.118 93 F CA 2.432 59.785 58.000 -1.077 0.000 1.202 93 F CB -0.891 37.598 39.000 -0.852 0.000 0.965 93 F HN 0.615 nan 8.300 nan 0.000 0.482 94 G N -0.803 107.682 108.800 -0.525 0.000 2.432 94 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.219 94 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.219 94 G C 1.571 176.294 174.900 -0.295 0.000 1.135 94 G CA 0.749 45.557 45.100 -0.486 0.000 0.767 94 G HN 0.487 nan 8.290 nan 0.000 0.550 95 E N -0.628 119.470 120.200 -0.170 0.000 2.110 95 E HA -0.111 4.238 4.350 -0.002 0.000 0.193 95 E C 1.987 178.556 176.600 -0.052 0.000 0.988 95 E CA 0.725 57.067 56.400 -0.096 0.000 0.804 95 E CB -0.193 29.487 29.700 -0.033 0.000 0.745 95 E HN 0.488 nan 8.360 nan 0.000 0.458 96 F N 0.510 120.395 119.950 -0.109 0.000 2.146 96 F HA -0.152 4.374 4.527 -0.001 0.000 0.298 96 F C 1.950 177.757 175.800 0.011 0.000 1.096 96 F CA 0.914 58.987 58.000 0.121 0.000 1.275 96 F CB -0.094 39.055 39.000 0.248 0.000 1.008 96 F HN -0.198 nan 8.300 nan 0.000 0.480 97 V N 1.027 120.786 119.914 -0.258 0.000 2.453 97 V HA -0.179 3.940 4.120 -0.002 0.000 0.247 97 V C 2.481 178.502 176.094 -0.121 0.000 1.048 97 V CA 1.735 63.864 62.300 -0.285 0.000 1.049 97 V CB -0.595 30.965 31.823 -0.439 0.000 0.672 97 V HN 0.252 nan 8.190 nan 0.000 0.457 98 R N -0.207 120.182 120.500 -0.185 0.000 2.090 98 R HA -0.039 4.300 4.340 -0.002 0.000 0.228 98 R C 2.519 178.704 176.300 -0.192 0.000 1.110 98 R CA 1.416 57.425 56.100 -0.153 0.000 0.973 98 R CB -0.392 29.816 30.300 -0.154 0.000 0.869 98 R HN 0.453 nan 8.270 nan 0.000 0.440 99 S N 1.479 116.977 115.700 -0.337 0.000 2.357 99 S HA -0.024 4.445 4.470 -0.002 0.000 0.221 99 S C 1.989 176.381 174.600 -0.347 0.000 1.031 99 S CA 0.612 58.501 58.200 -0.517 0.000 0.982 99 S CB -0.155 62.208 63.200 -1.395 0.000 0.853 99 S HN 0.215 nan 8.310 nan 0.000 0.458 100 L N 1.218 122.294 121.223 -0.246 0.000 2.042 100 L HA -0.141 4.198 4.340 -0.002 0.000 0.210 100 L C 2.562 179.574 176.870 0.235 0.000 1.076 100 L CA 1.422 56.341 54.840 0.132 0.000 0.749 100 L CB -1.024 41.020 42.059 -0.025 0.000 0.893 100 L HN 0.467 nan 8.230 nan 0.000 0.432 101 G N -1.108 107.766 108.800 0.124 0.000 2.462 101 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.220 101 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.220 101 G C 1.512 176.271 174.900 -0.234 0.000 1.121 101 G CA 0.834 45.804 45.100 -0.216 0.000 0.758 101 G HN 0.294 nan 8.290 nan 0.000 0.559 102 V N 0.057 119.837 119.914 -0.224 0.000 2.626 102 V HA -0.062 4.057 4.120 -0.002 0.000 0.252 102 V C 2.159 177.968 176.094 -0.474 0.000 1.067 102 V CA 1.132 63.199 62.300 -0.388 0.000 1.081 102 V CB -0.534 30.960 31.823 -0.549 0.000 0.686 102 V HN 0.378 nan 8.190 nan 0.000 0.468 103 F N -1.330 118.467 119.950 -0.255 0.000 2.789 103 F HA 0.184 4.710 4.527 -0.001 0.000 0.300 103 F C 1.274 176.978 175.800 -0.160 0.000 1.132 103 F CA -0.202 57.672 58.000 -0.210 0.000 1.404 103 F CB -0.700 38.192 39.000 -0.180 0.000 1.114 103 F HN 0.200 nan 8.300 nan 0.000 0.584 104 H N 1.857 120.860 119.070 -0.112 0.000 2.928 104 H HA 0.035 4.590 4.556 -0.002 0.000 0.338 104 H C -1.702 173.536 175.328 -0.149 0.000 1.047 104 H CA -1.220 54.726 56.048 -0.170 0.000 1.435 104 H CB 0.922 30.462 29.762 -0.371 0.000 1.428 104 H HN -0.175 nan 8.280 nan 0.000 0.590 105 P HA -0.176 nan 4.420 nan 0.000 0.217 105 P C 0.680 177.954 177.300 -0.043 0.000 1.148 105 P CA 1.868 64.831 63.100 -0.228 0.000 0.834 105 P CB 0.289 31.807 31.700 -0.303 0.000 0.783 106 S N -1.478 114.357 115.700 0.225 0.000 2.558 106 S HA 0.260 4.729 4.470 -0.002 0.000 0.217 106 S C 1.043 175.660 174.600 0.029 0.000 0.975 106 S CA -0.044 58.244 58.200 0.147 0.000 0.912 106 S CB -0.509 62.775 63.200 0.141 0.000 0.776 106 S HN 0.161 nan 8.310 nan 0.000 0.526 107 A N 3.416 126.244 122.820 0.013 0.000 2.540 107 A HA 0.345 4.664 4.320 -0.002 0.000 0.239 107 A C -2.341 175.197 177.584 -0.077 0.000 1.061 107 A CA -0.926 51.052 52.037 -0.097 0.000 0.758 107 A CB -0.482 18.434 19.000 -0.141 0.000 0.991 107 A HN 0.122 nan 8.150 nan 0.000 0.502 108 P HA 0.018 nan 4.420 nan 0.000 0.265 108 P C 1.096 178.381 177.300 -0.025 0.000 1.193 108 P CA -0.183 62.893 63.100 -0.040 0.000 0.765 108 P CB 0.672 32.356 31.700 -0.028 0.000 0.823 109 V N 3.250 123.153 119.914 -0.018 0.000 2.568 109 V HA -0.301 3.818 4.120 -0.002 0.000 0.253 109 V C 2.078 178.175 176.094 0.005 0.000 1.072 109 V CA 2.294 64.579 62.300 -0.024 0.000 1.084 109 V CB -1.287 30.518 31.823 -0.031 0.000 0.676 109 V HN 0.685 nan 8.190 nan 0.000 0.469 110 H N 0.094 119.133 119.070 -0.053 0.000 2.289 110 H HA -0.188 4.367 4.556 -0.001 0.000 0.296 110 H C 2.277 177.590 175.328 -0.024 0.000 1.091 110 H CA 2.396 58.422 56.048 -0.037 0.000 1.274 110 H CB 0.052 29.787 29.762 -0.044 0.000 1.364 110 H HN 0.364 nan 8.280 nan 0.000 0.490 111 E N 0.555 120.784 120.200 0.049 0.000 2.110 111 E HA -0.109 4.241 4.350 -0.002 0.000 0.193 111 E C 2.193 178.761 176.600 -0.054 0.000 0.988 111 E CA 0.897 57.292 56.400 -0.009 0.000 0.804 111 E CB -0.107 29.582 29.700 -0.018 0.000 0.745 111 E HN 0.497 nan 8.360 nan 0.000 0.458 112 K N -0.190 120.154 120.400 -0.094 0.000 2.057 112 K HA -0.048 4.271 4.320 -0.002 0.000 0.206 112 K C 2.067 178.669 176.600 0.004 0.000 1.050 112 K CA 0.919 57.130 56.287 -0.127 0.000 0.935 112 K CB 0.023 32.439 32.500 -0.141 0.000 0.715 112 K HN -0.042 nan 8.250 nan 0.000 0.439 113 V N 1.667 121.592 119.914 0.017 0.000 2.358 113 V HA -0.248 3.871 4.120 -0.002 0.000 0.246 113 V C 2.305 178.550 176.094 0.252 0.000 1.047 113 V CA 1.620 64.000 62.300 0.133 0.000 1.035 113 V CB -0.335 31.490 31.823 0.003 0.000 0.658 113 V HN 0.316 nan 8.190 nan 0.000 0.452 114 K N -0.615 119.806 120.400 0.035 0.000 2.026 114 K HA -0.207 4.113 4.320 -0.002 0.000 0.208 114 K C 2.198 178.859 176.600 0.101 0.000 1.048 114 K CA 1.924 58.217 56.287 0.010 0.000 0.929 114 K CB -0.292 32.121 32.500 -0.145 0.000 0.713 114 K HN 0.405 nan 8.250 nan 0.000 0.439 115 F N 1.179 121.084 119.950 -0.075 0.000 2.095 115 F HA -0.228 4.298 4.527 -0.002 0.000 0.298 115 F C 2.134 177.868 175.800 -0.109 0.000 1.104 115 F CA 1.665 59.599 58.000 -0.110 0.000 1.232 115 F CB -0.255 38.613 39.000 -0.220 0.000 0.987 115 F HN 0.118 nan 8.300 nan 0.000 0.475 116 A N -0.265 122.701 122.820 0.244 0.000 1.940 116 A HA -0.260 4.059 4.320 -0.002 0.000 0.219 116 A C 2.056 179.471 177.584 -0.283 0.000 1.176 116 A CA 1.701 53.739 52.037 0.002 0.000 0.631 116 A CB -1.520 17.623 19.000 0.238 0.000 0.814 116 A HN 0.564 nan 8.150 nan 0.000 0.446 117 F N 0.643 120.448 119.950 -0.243 0.000 2.146 117 F HA -0.108 4.419 4.527 -0.001 0.000 0.298 117 F C 2.193 177.748 175.800 -0.409 0.000 1.096 117 F CA 2.013 59.654 58.000 -0.598 0.000 1.275 117 F CB -0.108 38.588 39.000 -0.507 0.000 1.008 117 F HN 0.107 nan 8.300 nan 0.000 0.480 118 K N -0.074 120.193 120.400 -0.221 0.000 2.057 118 K HA -0.190 4.130 4.320 -0.002 0.000 0.207 118 K C 1.998 178.417 176.600 -0.302 0.000 1.049 118 K CA 1.496 57.615 56.287 -0.279 0.000 0.931 118 K CB -0.672 31.668 32.500 -0.267 0.000 0.714 118 K HN 0.258 nan 8.250 nan 0.000 0.440 119 L N 0.373 121.403 121.223 -0.322 0.000 2.081 119 L HA -0.214 4.125 4.340 -0.002 0.000 0.212 119 L C 1.896 178.721 176.870 -0.074 0.000 1.080 119 L CA 1.749 56.467 54.840 -0.203 0.000 0.754 119 L CB -0.299 41.610 42.059 -0.250 0.000 0.893 119 L HN 0.231 nan 8.230 nan 0.000 0.433 120 Y N -2.441 117.743 120.300 -0.193 0.000 2.503 120 Y HA -0.004 4.545 4.550 -0.002 0.000 0.278 120 Y C 0.987 176.730 175.900 -0.261 0.000 1.111 120 Y CA -0.316 57.663 58.100 -0.203 0.000 1.270 120 Y CB 0.096 38.360 38.460 -0.327 0.000 1.063 120 Y HN 0.046 nan 8.280 nan 0.000 0.548 121 D N 1.853 122.084 120.400 -0.282 0.000 2.598 121 D HA -0.041 4.598 4.640 -0.002 0.000 0.231 121 D C 1.045 177.286 176.300 -0.098 0.000 1.127 121 D CA 0.387 54.218 54.000 -0.282 0.000 1.126 121 D CB -0.275 40.252 40.800 -0.456 0.000 1.124 121 D HN 0.350 nan 8.370 nan 0.000 0.485 122 L N 1.579 122.794 121.223 -0.013 0.000 1.970 122 L HA -0.143 4.196 4.340 -0.002 0.000 0.212 122 L C 1.221 178.107 176.870 0.026 0.000 1.071 122 L CA 1.227 56.094 54.840 0.046 0.000 0.751 122 L CB -0.203 41.901 42.059 0.076 0.000 0.889 122 L HN 0.183 nan 8.230 nan 0.000 0.432 123 R N 1.599 122.108 120.500 0.014 0.000 2.390 123 R HA 0.078 4.417 4.340 -0.002 0.000 0.291 123 R C -0.088 176.212 176.300 0.001 0.000 1.070 123 R CA -0.267 55.840 56.100 0.013 0.000 1.014 123 R CB 0.159 30.468 30.300 0.016 0.000 1.007 123 R HN 0.225 nan 8.270 nan 0.000 0.466 124 Q N 2.016 121.816 119.800 0.001 0.000 3.026 124 Q HA 0.022 4.361 4.340 -0.002 0.000 0.258 124 Q C -0.043 175.956 176.000 -0.002 0.000 1.388 124 Q CA 0.102 55.895 55.803 -0.017 0.000 1.000 124 Q CB 0.294 29.023 28.738 -0.015 0.000 1.634 124 Q HN 0.816 nan 8.270 nan 0.000 0.571 125 T N -2.592 111.971 114.554 0.014 0.000 3.092 125 T HA 0.336 4.685 4.350 -0.002 0.000 0.258 125 T C 1.211 175.974 174.700 0.106 0.000 1.031 125 T CA 0.408 62.558 62.100 0.083 0.000 0.925 125 T CB 0.261 69.207 68.868 0.131 0.000 1.036 125 T HN 0.711 nan 8.240 nan 0.000 0.544 126 G N 0.602 109.380 108.800 -0.037 0.000 2.179 126 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.260 126 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.260 126 G C -0.151 174.488 174.900 -0.436 0.000 0.977 126 G CA 0.276 45.249 45.100 -0.212 0.000 0.641 126 G HN 0.587 nan 8.290 nan 0.000 0.533 127 F N -0.913 119.062 119.950 0.042 0.000 2.650 127 F HA 0.750 5.276 4.527 -0.002 0.000 0.320 127 F C 0.247 175.961 175.800 -0.142 0.000 1.091 127 F CA -1.327 56.724 58.000 0.085 0.000 0.962 127 F CB 1.332 40.395 39.000 0.105 0.000 1.363 127 F HN -0.070 nan 8.300 nan 0.000 0.482 128 I N 1.370 122.016 120.570 0.127 0.000 2.339 128 I HA 0.345 4.515 4.170 -0.002 0.000 0.290 128 I C -0.806 175.448 176.117 0.228 0.000 0.994 128 I CA -0.450 60.864 61.300 0.024 0.000 1.191 128 I CB 1.457 39.392 38.000 -0.109 0.000 1.343 128 I HN 0.495 nan 8.210 nan 0.000 0.458 129 E N 4.337 124.636 120.200 0.165 0.000 2.250 129 E HA 0.355 4.704 4.350 -0.002 0.000 0.269 129 E C 0.894 177.547 176.600 0.088 0.000 1.018 129 E CA -0.657 55.834 56.400 0.153 0.000 0.873 129 E CB 1.196 30.919 29.700 0.039 0.000 1.134 129 E HN 0.329 nan 8.360 nan 0.000 0.403 130 R N 1.446 121.776 120.500 -0.284 0.000 2.134 130 R HA -0.279 4.060 4.340 -0.002 0.000 0.248 130 R C 1.500 177.676 176.300 -0.208 0.000 1.143 130 R CA 2.058 57.784 56.100 -0.624 0.000 0.957 130 R CB 0.037 29.703 30.300 -1.056 0.000 0.867 130 R HN 0.557 nan 8.270 nan 0.000 0.441 131 E N 0.496 120.611 120.200 -0.141 0.000 2.338 131 E HA -0.142 4.208 4.350 -0.002 0.000 0.197 131 E C 1.289 177.883 176.600 -0.010 0.000 1.007 131 E CA 1.365 57.725 56.400 -0.067 0.000 0.849 131 E CB 0.127 29.792 29.700 -0.058 0.000 0.774 131 E HN 0.513 nan 8.360 nan 0.000 0.506 132 E N -0.478 119.728 120.200 0.010 0.000 2.140 132 E HA -0.057 4.292 4.350 -0.002 0.000 0.191 132 E C 1.884 178.509 176.600 0.040 0.000 0.973 132 E CA 0.480 56.904 56.400 0.039 0.000 0.829 132 E CB -0.118 29.603 29.700 0.034 0.000 0.781 132 E HN 0.172 nan 8.360 nan 0.000 0.466 133 L N 2.008 123.276 121.223 0.076 0.000 2.127 133 L HA -0.202 4.137 4.340 -0.002 0.000 0.211 133 L C 2.231 179.141 176.870 0.067 0.000 1.089 133 L CA 1.683 56.586 54.840 0.104 0.000 0.757 133 L CB -0.150 42.070 42.059 0.268 0.000 0.899 133 L HN -0.036 nan 8.230 nan 0.000 0.434 134 K N -0.787 119.642 120.400 0.049 0.000 1.991 134 K HA -0.160 4.159 4.320 -0.002 0.000 0.207 134 K C 1.909 178.543 176.600 0.056 0.000 1.045 134 K CA 1.285 57.597 56.287 0.042 0.000 0.937 134 K CB -0.080 32.427 32.500 0.012 0.000 0.720 134 K HN 0.208 nan 8.250 nan 0.000 0.438 135 E N 0.934 121.175 120.200 0.068 0.000 2.209 135 E HA -0.199 4.150 4.350 -0.002 0.000 0.196 135 E C 1.819 178.512 176.600 0.155 0.000 0.993 135 E CA 0.837 57.312 56.400 0.124 0.000 0.819 135 E CB -0.190 29.593 29.700 0.138 0.000 0.745 135 E HN 0.402 nan 8.360 nan 0.000 0.477 136 M N -0.023 119.606 119.600 0.049 0.000 2.074 136 M HA -0.165 4.314 4.480 -0.002 0.000 0.259 136 M C 2.182 178.446 176.300 -0.060 0.000 1.079 136 M CA 1.259 56.497 55.300 -0.104 0.000 1.119 136 M CB -0.265 32.117 32.600 -0.364 0.000 1.297 136 M HN -0.036 nan 8.290 nan 0.000 0.416 137 V N 0.437 120.342 119.914 -0.014 0.000 2.277 137 V HA -0.334 3.785 4.120 -0.002 0.000 0.253 137 V C 2.413 178.543 176.094 0.060 0.000 1.067 137 V CA 2.081 64.404 62.300 0.037 0.000 1.047 137 V CB -1.032 30.834 31.823 0.071 0.000 0.649 137 V HN 0.417 nan 8.190 nan 0.000 0.447 138 V N -0.010 119.950 119.914 0.078 0.000 2.261 138 V HA -0.281 3.838 4.120 -0.002 0.000 0.246 138 V C 2.687 178.866 176.094 0.142 0.000 1.047 138 V CA 2.203 64.564 62.300 0.101 0.000 1.015 138 V CB -1.184 30.695 31.823 0.094 0.000 0.642 138 V HN 0.593 nan 8.190 nan 0.000 0.446 139 A N -0.428 122.489 122.820 0.163 0.000 1.933 139 A HA -0.141 4.178 4.320 -0.002 0.000 0.218 139 A C 2.208 179.848 177.584 0.094 0.000 1.175 139 A CA 1.755 53.905 52.037 0.188 0.000 0.628 139 A CB -0.504 18.583 19.000 0.146 0.000 0.814 139 A HN 0.520 nan 8.150 nan 0.000 0.444 140 L N -0.834 120.410 121.223 0.035 0.000 2.027 140 L HA -0.148 4.192 4.340 -0.002 0.000 0.206 140 L C 2.593 179.495 176.870 0.054 0.000 1.074 140 L CA 0.928 55.786 54.840 0.030 0.000 0.745 140 L CB -0.641 41.430 42.059 0.021 0.000 0.898 140 L HN 0.361 nan 8.230 nan 0.000 0.433 141 L N -0.524 120.745 121.223 0.076 0.000 1.990 141 L HA -0.309 4.031 4.340 -0.002 0.000 0.213 141 L C 2.767 179.706 176.870 0.115 0.000 1.072 141 L CA 1.635 56.527 54.840 0.086 0.000 0.755 141 L CB -0.715 41.400 42.059 0.093 0.000 0.889 141 L HN 0.363 nan 8.230 nan 0.000 0.432 142 H N -0.067 119.034 119.070 0.051 0.000 2.456 142 H HA -0.196 4.359 4.556 -0.002 0.000 0.296 142 H C 2.129 177.490 175.328 0.055 0.000 1.079 142 H CA 1.680 57.762 56.048 0.057 0.000 1.322 142 H CB 0.047 29.855 29.762 0.076 0.000 1.388 142 H HN 0.354 nan 8.280 nan 0.000 0.538 143 E N -0.016 120.140 120.200 -0.072 0.000 2.077 143 E HA -0.152 4.197 4.350 -0.002 0.000 0.193 143 E C 1.581 178.129 176.600 -0.086 0.000 0.989 143 E CA 1.497 57.831 56.400 -0.109 0.000 0.800 143 E CB -0.232 29.453 29.700 -0.024 0.000 0.746 143 E HN 0.462 nan 8.360 nan 0.000 0.452 144 S N -0.016 115.663 115.700 -0.034 0.000 2.679 144 S HA 0.085 4.554 4.470 -0.002 0.000 0.233 144 S C -0.087 174.509 174.600 -0.007 0.000 0.951 144 S CA 0.242 58.433 58.200 -0.015 0.000 0.973 144 S CB -0.268 62.935 63.200 0.005 0.000 0.778 144 S HN 0.336 nan 8.310 nan 0.000 0.477 145 E N -0.405 119.778 120.200 -0.028 0.000 2.694 145 E HA -0.165 4.184 4.350 -0.002 0.000 0.272 145 E C -0.857 175.781 176.600 0.064 0.000 1.040 145 E CA 0.472 56.877 56.400 0.009 0.000 0.809 145 E CB -1.852 27.849 29.700 0.001 0.000 1.389 145 E HN 0.584 nan 8.360 nan 0.000 0.413 146 L N 1.263 122.537 121.223 0.085 0.000 2.316 146 L HA 0.457 4.796 4.340 -0.002 0.000 0.280 146 L C -0.405 176.531 176.870 0.111 0.000 1.006 146 L CA -0.760 54.129 54.840 0.081 0.000 0.836 146 L CB 1.854 43.949 42.059 0.060 0.000 1.221 146 L HN 0.019 nan 8.230 nan 0.000 0.418 147 V N 6.494 126.464 119.914 0.093 0.000 2.349 147 V HA 0.535 4.654 4.120 -0.002 0.000 0.284 147 V C -0.643 175.479 176.094 0.047 0.000 1.014 147 V CA -0.276 62.070 62.300 0.077 0.000 0.826 147 V CB 1.323 33.188 31.823 0.070 0.000 1.009 147 V HN 0.560 nan 8.190 nan 0.000 0.431 148 L N 5.352 126.601 121.223 0.042 0.000 2.334 148 L HA 0.627 4.966 4.340 -0.002 0.000 0.270 148 L C 0.825 177.710 176.870 0.024 0.000 1.018 148 L CA -0.646 54.214 54.840 0.033 0.000 0.811 148 L CB 2.088 44.169 42.059 0.037 0.000 1.271 148 L HN 0.812 nan 8.230 nan 0.000 0.443 149 S N -0.236 115.476 115.700 0.020 0.000 2.559 149 S HA -0.110 4.360 4.470 -0.002 0.000 0.282 149 S C 0.895 175.504 174.600 0.016 0.000 1.336 149 S CA 0.135 58.344 58.200 0.015 0.000 1.037 149 S CB 0.855 64.063 63.200 0.014 0.000 0.853 149 S HN 0.771 nan 8.310 nan 0.000 0.523 150 E N 1.604 121.811 120.200 0.011 0.000 2.204 150 E HA -0.154 4.195 4.350 -0.002 0.000 0.194 150 E C 0.962 177.569 176.600 0.011 0.000 0.989 150 E CA 2.098 58.504 56.400 0.009 0.000 0.824 150 E CB -0.354 29.348 29.700 0.003 0.000 0.756 150 E HN 0.920 nan 8.360 nan 0.000 0.477 151 D N -0.607 119.800 120.400 0.011 0.000 2.271 151 D HA -0.051 4.588 4.640 -0.002 0.000 0.206 151 D C 1.738 178.048 176.300 0.017 0.000 0.967 151 D CA 0.329 54.336 54.000 0.012 0.000 0.867 151 D CB -0.044 40.762 40.800 0.009 0.000 0.960 151 D HN 0.103 nan 8.370 nan 0.000 0.509 152 M N 0.420 120.032 119.600 0.020 0.000 2.080 152 M HA -0.082 4.397 4.480 -0.002 0.000 0.260 152 M C 2.090 178.408 176.300 0.030 0.000 1.068 152 M CA 1.218 56.533 55.300 0.025 0.000 1.109 152 M CB -0.420 32.196 32.600 0.026 0.000 1.342 152 M HN 0.149 nan 8.290 nan 0.000 0.405 153 I N -0.242 120.346 120.570 0.029 0.000 2.163 153 I HA -0.271 3.898 4.170 -0.002 0.000 0.240 153 I C 2.385 178.522 176.117 0.034 0.000 1.081 153 I CA 1.164 62.484 61.300 0.035 0.000 1.353 153 I CB -0.345 37.675 38.000 0.033 0.000 1.054 153 I HN 0.252 nan 8.210 nan 0.000 0.407 154 E N 0.266 120.480 120.200 0.022 0.000 2.268 154 E HA -0.133 4.216 4.350 -0.002 0.000 0.195 154 E C 2.383 179.000 176.600 0.027 0.000 0.995 154 E CA 0.827 57.237 56.400 0.018 0.000 0.836 154 E CB -0.065 29.635 29.700 0.001 0.000 0.763 154 E HN 0.316 nan 8.360 nan 0.000 0.491 155 V N 1.248 121.180 119.914 0.030 0.000 2.287 155 V HA -0.296 3.823 4.120 -0.002 0.000 0.248 155 V C 2.442 178.568 176.094 0.053 0.000 1.053 155 V CA 1.707 64.029 62.300 0.037 0.000 1.027 155 V CB -0.405 31.438 31.823 0.032 0.000 0.646 155 V HN 0.283 nan 8.190 nan 0.000 0.447 156 M N -0.851 118.783 119.600 0.057 0.000 2.065 156 M HA -0.174 4.305 4.480 -0.002 0.000 0.259 156 M C 2.178 178.538 176.300 0.099 0.000 1.069 156 M CA 1.795 57.140 55.300 0.075 0.000 1.110 156 M CB -0.481 32.161 32.600 0.071 0.000 1.328 156 M HN 0.239 nan 8.290 nan 0.000 0.405 157 V N 0.267 120.235 119.914 0.090 0.000 2.407 157 V HA -0.279 3.840 4.120 -0.002 0.000 0.248 157 V C 1.779 177.949 176.094 0.128 0.000 1.055 157 V CA 2.208 64.574 62.300 0.110 0.000 1.049 157 V CB -0.794 31.070 31.823 0.068 0.000 0.662 157 V HN 0.486 nan 8.190 nan 0.000 0.455 158 D N 0.010 120.463 120.400 0.088 0.000 2.117 158 D HA -0.210 4.429 4.640 -0.002 0.000 0.197 158 D C 2.244 178.616 176.300 0.121 0.000 0.987 158 D CA 1.450 55.506 54.000 0.094 0.000 0.829 158 D CB -0.111 40.721 40.800 0.053 0.000 0.961 158 D HN 0.331 nan 8.370 nan 0.000 0.460 159 K N -0.314 120.148 120.400 0.103 0.000 2.026 159 K HA -0.112 4.207 4.320 -0.002 0.000 0.208 159 K C 2.038 178.710 176.600 0.119 0.000 1.048 159 K CA 1.231 57.578 56.287 0.099 0.000 0.929 159 K CB -0.200 32.353 32.500 0.088 0.000 0.713 159 K HN 0.154 nan 8.250 nan 0.000 0.439 160 A N 0.388 123.302 122.820 0.158 0.000 1.898 160 A HA -0.138 4.181 4.320 -0.002 0.000 0.216 160 A C 1.986 179.537 177.584 -0.055 0.000 1.181 160 A CA 1.116 53.268 52.037 0.192 0.000 0.620 160 A CB -0.737 18.471 19.000 0.347 0.000 0.819 160 A HN 0.454 nan 8.150 nan 0.000 0.442 161 F N 0.407 120.308 119.950 -0.081 0.000 2.134 161 F HA -0.157 4.370 4.527 -0.001 0.000 0.299 161 F C 2.399 178.132 175.800 -0.112 0.000 1.097 161 F CA 1.988 59.911 58.000 -0.128 0.000 1.264 161 F CB 0.017 38.980 39.000 -0.063 0.000 1.001 161 F HN 0.132 nan 8.300 nan 0.000 0.479 162 V N -0.697 119.268 119.914 0.084 0.000 2.667 162 V HA -0.177 3.942 4.120 -0.002 0.000 0.252 162 V C 2.182 178.234 176.094 -0.070 0.000 1.065 162 V CA 1.702 64.010 62.300 0.013 0.000 1.083 162 V CB -0.510 31.354 31.823 0.069 0.000 0.692 162 V HN 0.392 nan 8.190 nan 0.000 0.468 163 Q N 1.559 121.321 119.800 -0.064 0.000 2.050 163 Q HA -0.044 4.296 4.340 -0.002 0.000 0.202 163 Q C 2.195 178.107 176.000 -0.146 0.000 0.980 163 Q CA 2.798 58.584 55.803 -0.028 0.000 0.840 163 Q CB -0.913 27.897 28.738 0.119 0.000 0.898 163 Q HN 0.751 nan 8.270 nan 0.000 0.424 164 A N 0.007 122.545 122.820 -0.470 0.000 1.930 164 A HA -0.068 4.252 4.320 -0.002 0.000 0.215 164 A C 1.123 178.473 177.584 -0.389 0.000 1.176 164 A CA 1.115 52.782 52.037 -0.617 0.000 0.632 164 A CB -0.409 17.818 19.000 -1.288 0.000 0.819 164 A HN 0.367 nan 8.150 nan 0.000 0.445 165 D N -0.187 119.931 120.400 -0.470 0.000 2.801 165 D HA 0.119 4.758 4.640 -0.002 0.000 0.232 165 D C 1.362 177.583 176.300 -0.132 0.000 1.128 165 D CA -0.151 53.650 54.000 -0.331 0.000 1.003 165 D CB -0.058 40.498 40.800 -0.407 0.000 1.110 165 D HN 0.002 nan 8.370 nan 0.000 0.477 166 R N 1.327 121.775 120.500 -0.087 0.000 2.113 166 R HA -0.128 4.211 4.340 -0.002 0.000 0.231 166 R C 0.547 176.840 176.300 -0.013 0.000 1.129 166 R CA 1.050 57.131 56.100 -0.032 0.000 0.915 166 R CB -0.928 29.367 30.300 -0.009 0.000 0.837 166 R HN 0.429 nan 8.270 nan 0.000 0.430 167 K N 2.660 123.060 120.400 -0.001 0.000 2.307 167 K HA 0.035 4.354 4.320 -0.002 0.000 0.285 167 K C -0.097 176.505 176.600 0.004 0.000 1.073 167 K CA -0.187 56.105 56.287 0.009 0.000 0.996 167 K CB -0.134 32.380 32.500 0.024 0.000 0.994 167 K HN -0.108 nan 8.250 nan 0.000 0.452 168 N N 4.091 122.794 118.700 0.005 0.000 2.406 168 N HA -0.083 4.656 4.740 -0.002 0.000 0.274 168 N C -0.827 174.693 175.510 0.016 0.000 1.249 168 N CA 0.147 53.203 53.050 0.011 0.000 0.951 168 N CB 0.296 38.792 38.487 0.014 0.000 1.241 168 N HN 0.810 nan 8.380 nan 0.000 0.485 169 D N 1.534 121.948 120.400 0.024 0.000 2.936 169 D HA 0.107 4.746 4.640 -0.002 0.000 0.297 169 D C 0.767 177.080 176.300 0.023 0.000 1.677 169 D CA 0.188 54.194 54.000 0.009 0.000 0.821 169 D CB -0.789 40.000 40.800 -0.019 0.000 1.358 169 D HN 0.473 nan 8.370 nan 0.000 0.448 170 G N 1.005 109.876 108.800 0.118 0.000 2.155 170 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.257 170 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.257 170 G C -0.057 175.011 174.900 0.279 0.000 0.983 170 G CA 0.753 45.972 45.100 0.199 0.000 0.676 170 G HN 0.804 nan 8.290 nan 0.000 0.528 171 K N -1.129 119.401 120.400 0.217 0.000 2.557 171 K HA 0.735 5.054 4.320 -0.002 0.000 0.261 171 K C -0.733 175.962 176.600 0.158 0.000 0.932 171 K CA -1.125 55.284 56.287 0.203 0.000 0.829 171 K CB 1.471 33.906 32.500 -0.109 0.000 1.358 171 K HN 0.084 nan 8.250 nan 0.000 0.430 172 I N 2.693 123.400 120.570 0.228 0.000 2.315 172 I HA 0.230 4.399 4.170 -0.002 0.000 0.291 172 I C -0.319 176.112 176.117 0.524 0.000 1.006 172 I CA -0.298 61.143 61.300 0.235 0.000 1.265 172 I CB 1.004 39.084 38.000 0.134 0.000 1.387 172 I HN 0.799 nan 8.210 nan 0.000 0.475 173 D N 5.155 125.824 120.400 0.448 0.000 2.478 173 D HA 0.200 4.840 4.640 -0.002 0.000 0.263 173 D C 1.038 177.331 176.300 -0.011 0.000 1.153 173 D CA -0.611 53.585 54.000 0.327 0.000 1.038 173 D CB 1.175 42.133 40.800 0.263 0.000 1.120 173 D HN 0.455 nan 8.370 nan 0.000 0.564 174 I N -0.244 120.034 120.570 -0.487 0.000 2.493 174 I HA -0.206 3.963 4.170 -0.002 0.000 0.254 174 I C 0.610 176.596 176.117 -0.218 0.000 1.160 174 I CA 1.329 62.160 61.300 -0.781 0.000 1.445 174 I CB -0.027 37.404 38.000 -0.948 0.000 1.086 174 I HN 0.347 nan 8.210 nan 0.000 0.433 175 D N 0.868 121.210 120.400 -0.097 0.000 2.097 175 D HA -0.174 4.465 4.640 -0.002 0.000 0.197 175 D C 2.064 178.392 176.300 0.046 0.000 0.984 175 D CA 1.260 55.250 54.000 -0.017 0.000 0.826 175 D CB -0.038 40.758 40.800 -0.006 0.000 0.973 175 D HN 0.430 nan 8.370 nan 0.000 0.460 176 E N -0.066 120.186 120.200 0.086 0.000 2.150 176 E HA -0.145 4.204 4.350 -0.002 0.000 0.193 176 E C 1.974 178.711 176.600 0.228 0.000 0.985 176 E CA 0.312 56.782 56.400 0.117 0.000 0.814 176 E CB -0.160 29.592 29.700 0.086 0.000 0.752 176 E HN 0.447 nan 8.360 nan 0.000 0.466 177 W N 2.540 123.889 121.300 0.082 0.000 2.333 177 W HA -0.247 4.412 4.660 -0.001 0.000 0.316 177 W C 1.732 178.342 176.519 0.152 0.000 1.215 177 W CA 1.374 58.839 57.345 0.200 0.000 1.278 177 W CB -0.086 29.506 29.460 0.220 0.000 1.154 177 W HN -0.038 nan 8.180 nan 0.000 0.486 178 K N -0.026 120.392 120.400 0.031 0.000 2.074 178 K HA -0.242 4.077 4.320 -0.002 0.000 0.209 178 K C 1.449 177.992 176.600 -0.096 0.000 1.048 178 K CA 2.221 58.444 56.287 -0.107 0.000 0.926 178 K CB -0.432 32.043 32.500 -0.041 0.000 0.713 178 K HN 0.071 nan 8.250 nan 0.000 0.444 179 D N -0.096 120.301 120.400 -0.007 0.000 2.117 179 D HA -0.135 4.504 4.640 -0.002 0.000 0.198 179 D C 1.551 177.860 176.300 0.016 0.000 0.982 179 D CA 0.722 54.726 54.000 0.007 0.000 0.828 179 D CB -0.171 40.656 40.800 0.046 0.000 0.967 179 D HN 0.052 nan 8.370 nan 0.000 0.464 180 F N 1.055 120.916 119.950 -0.148 0.000 2.102 180 F HA -0.149 4.377 4.527 -0.002 0.000 0.298 180 F C 2.095 177.726 175.800 -0.280 0.000 1.105 180 F CA 0.838 58.735 58.000 -0.171 0.000 1.239 180 F CB -0.489 38.447 39.000 -0.107 0.000 0.991 180 F HN -0.193 nan 8.300 nan 0.000 0.474 181 V N 0.318 119.901 119.914 -0.552 0.000 2.626 181 V HA -0.248 3.871 4.120 -0.002 0.000 0.252 181 V C 2.567 178.428 176.094 -0.387 0.000 1.067 181 V CA 1.759 63.674 62.300 -0.641 0.000 1.081 181 V CB -1.222 30.145 31.823 -0.760 0.000 0.686 181 V HN 0.561 nan 8.190 nan 0.000 0.468 182 S N -0.407 115.132 115.700 -0.269 0.000 2.447 182 S HA -0.072 4.397 4.470 -0.002 0.000 0.233 182 S C 1.734 176.232 174.600 -0.169 0.000 1.006 182 S CA 0.961 59.054 58.200 -0.178 0.000 0.957 182 S CB -0.211 62.919 63.200 -0.117 0.000 0.773 182 S HN 0.372 nan 8.310 nan 0.000 0.507 183 L N 1.607 122.704 121.223 -0.210 0.000 2.463 183 L HA 0.391 4.731 4.340 -0.002 0.000 0.219 183 L C 0.394 177.108 176.870 -0.261 0.000 1.088 183 L CA 0.686 55.415 54.840 -0.185 0.000 0.849 183 L CB -0.559 41.419 42.059 -0.135 0.000 1.012 183 L HN 0.366 nan 8.230 nan 0.000 0.468 184 N N 0.362 118.820 118.700 -0.404 0.000 2.696 184 N HA 0.202 4.941 4.740 -0.002 0.000 0.308 184 N C -1.960 173.358 175.510 -0.320 0.000 1.915 184 N CA -0.753 52.047 53.050 -0.416 0.000 0.906 184 N CB 1.031 39.096 38.487 -0.704 0.000 1.284 184 N HN 0.098 nan 8.380 nan 0.000 0.488 185 P HA -0.104 nan 4.420 nan 0.000 0.229 185 P C 1.201 178.431 177.300 -0.117 0.000 1.150 185 P CA 1.028 64.028 63.100 -0.166 0.000 0.765 185 P CB 0.169 31.796 31.700 -0.122 0.000 0.783 186 S N -1.234 114.400 115.700 -0.109 0.000 2.528 186 S HA 0.052 4.521 4.470 -0.002 0.000 0.219 186 S C 1.821 176.411 174.600 -0.016 0.000 0.985 186 S CA 0.031 58.199 58.200 -0.054 0.000 0.914 186 S CB -1.278 61.895 63.200 -0.045 0.000 0.776 186 S HN 0.091 nan 8.310 nan 0.000 0.526 187 L N 1.148 122.349 121.223 -0.037 0.000 2.275 187 L HA 0.179 4.518 4.340 -0.002 0.000 0.215 187 L C 1.875 178.864 176.870 0.199 0.000 1.119 187 L CA 0.966 55.859 54.840 0.089 0.000 0.790 187 L CB -0.525 41.567 42.059 0.056 0.000 0.919 187 L HN 0.534 nan 8.230 nan 0.000 0.443 188 I N -5.196 115.424 120.570 0.083 0.000 3.877 188 I HA 0.206 4.375 4.170 -0.002 0.000 0.332 188 I C 1.756 177.899 176.117 0.043 0.000 1.525 188 I CA -0.165 61.188 61.300 0.088 0.000 1.146 188 I CB 0.182 38.205 38.000 0.038 0.000 1.137 188 I HN -0.168 nan 8.210 nan 0.000 0.424 189 K N 2.634 123.062 120.400 0.047 0.000 1.991 189 K HA -0.115 4.205 4.320 -0.002 0.000 0.212 189 K C 1.478 178.108 176.600 0.050 0.000 1.049 189 K CA 2.018 58.322 56.287 0.030 0.000 0.932 189 K CB -0.379 32.137 32.500 0.027 0.000 0.717 189 K HN 0.454 nan 8.250 nan 0.000 0.441 190 N N 0.253 119.006 118.700 0.088 0.000 2.609 190 N HA -0.118 4.621 4.740 -0.002 0.000 0.190 190 N C 0.722 176.351 175.510 0.199 0.000 1.157 190 N CA 0.493 53.620 53.050 0.128 0.000 0.918 190 N CB -0.034 38.542 38.487 0.148 0.000 0.978 190 N HN 0.203 nan 8.380 nan 0.000 0.448 191 M N 0.114 119.775 119.600 0.101 0.000 2.618 191 M HA 0.054 4.533 4.480 -0.002 0.000 0.240 191 M C 0.613 176.891 176.300 -0.037 0.000 1.123 191 M CA 0.272 55.544 55.300 -0.047 0.000 1.060 191 M CB -0.794 31.719 32.600 -0.144 0.000 1.535 191 M HN -0.017 nan 8.290 nan 0.000 0.507 192 T N 0.194 114.790 114.554 0.069 0.000 2.881 192 T HA 0.643 4.992 4.350 -0.002 0.000 0.290 192 T C -1.156 173.553 174.700 0.014 0.000 1.000 192 T CA -0.637 61.481 62.100 0.030 0.000 0.978 192 T CB 1.261 70.097 68.868 -0.055 0.000 0.997 192 T HN 0.095 nan 8.240 nan 0.000 0.443 193 L N 6.571 127.753 121.223 -0.068 0.000 2.316 193 L HA 0.424 4.764 4.340 -0.002 0.000 0.280 193 L C -1.812 174.838 176.870 -0.366 0.000 1.006 193 L CA -2.265 52.424 54.840 -0.251 0.000 0.836 193 L CB 2.357 44.129 42.059 -0.479 0.000 1.221 193 L HN 0.491 nan 8.230 nan 0.000 0.418 194 P HA -0.099 nan 4.420 nan 0.000 0.236 194 P C 1.006 178.242 177.300 -0.108 0.000 1.177 194 P CA 0.497 63.502 63.100 -0.159 0.000 0.773 194 P CB -0.025 31.640 31.700 -0.059 0.000 0.878 195 Y N -0.927 119.370 120.300 -0.005 0.000 2.293 195 Y HA -0.011 4.538 4.550 -0.002 0.000 0.291 195 Y C 1.797 177.719 175.900 0.037 0.000 1.137 195 Y CA 0.411 58.520 58.100 0.014 0.000 1.202 195 Y CB -1.962 36.510 38.460 0.020 0.000 0.990 195 Y HN -0.232 nan 8.280 nan 0.000 0.537 196 L N 0.586 121.665 121.223 -0.240 0.000 2.556 196 L HA -0.213 4.126 4.340 -0.002 0.000 0.230 196 L C 2.555 179.471 176.870 0.077 0.000 1.163 196 L CA 1.442 56.286 54.840 0.007 0.000 0.819 196 L CB -0.508 41.523 42.059 -0.047 0.000 0.939 196 L HN 0.325 nan 8.230 nan 0.000 0.452 197 K N 0.055 120.427 120.400 -0.046 0.000 2.031 197 K HA -0.073 4.246 4.320 -0.002 0.000 0.205 197 K C 0.225 176.900 176.600 0.125 0.000 1.049 197 K CA 1.062 57.342 56.287 -0.013 0.000 0.939 197 K CB 0.280 32.724 32.500 -0.093 0.000 0.717 197 K HN 0.363 nan 8.250 nan 0.000 0.438 198 D N 1.233 121.701 120.400 0.114 0.000 2.593 198 D HA 0.151 4.790 4.640 -0.002 0.000 0.251 198 D C 0.205 176.594 176.300 0.148 0.000 1.140 198 D CA -0.570 53.510 54.000 0.133 0.000 0.855 198 D CB 1.472 42.331 40.800 0.100 0.000 1.267 198 D HN 0.178 nan 8.370 nan 0.000 0.532 199 I N -0.208 120.460 120.570 0.162 0.000 2.945 199 I HA 0.335 4.504 4.170 -0.002 0.000 0.292 199 I C -0.536 175.645 176.117 0.107 0.000 1.093 199 I CA -0.845 60.557 61.300 0.170 0.000 1.336 199 I CB 0.606 38.707 38.000 0.169 0.000 1.435 199 I HN 0.293 nan 8.210 nan 0.000 0.593 200 N N 2.206 120.953 118.700 0.079 0.000 2.564 200 N HA 0.368 5.107 4.740 -0.002 0.000 0.248 200 N C -0.562 174.958 175.510 0.016 0.000 0.986 200 N CA -0.958 52.110 53.050 0.031 0.000 0.921 200 N CB 1.205 39.687 38.487 -0.008 0.000 1.136 200 N HN 0.532 nan 8.380 nan 0.000 0.509 201 R N 1.458 121.971 120.500 0.022 0.000 2.537 201 R HA 0.230 4.569 4.340 -0.002 0.000 0.281 201 R C -0.158 176.141 176.300 -0.002 0.000 0.988 201 R CA 0.641 56.751 56.100 0.016 0.000 1.077 201 R CB -0.384 29.927 30.300 0.018 0.000 0.932 201 R HN 0.880 nan 8.270 nan 0.000 0.409 202 T N 0.000 114.551 114.554 -0.005 0.000 3.816 202 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 202 T CA 0.000 62.089 62.100 -0.018 0.000 1.349 202 T CB 0.000 68.848 68.868 -0.033 0.000 0.612 202 T HN 0.000 nan 8.240 nan 0.000 0.658