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 3dci_1_B DATA FIRST_RESID 2 DATA SEQUENCE KTVLAFGDSL TWGADPATGL RHPVEHRWPD VLEAELAGKA KVHPEGLGGR DATA SEQUENCE TTCYDDHAGP ACRNGARALE VALSCHXPLD LVIIXLGTND IKPVHGGRAE DATA SEQUENCE AAVSGXRRLA QIVETFIYKP REAVPKLLIV APPPCVAGPG GEPAGGRDIE DATA SEQUENCE QSXRLAPLYR KLAAELGHHF FDAGSVASAS PVDGVHLDAS ATAAIGRALA DATA SEQUENCE APVRDIL 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.578 176.600 -0.036 0.000 0.988 2 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 2 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 3 T N -2.211 112.330 114.554 -0.021 0.000 2.863 3 T HA 0.782 5.132 4.350 0.000 0.000 0.285 3 T C -0.509 174.181 174.700 -0.018 0.000 1.009 3 T CA -0.749 61.340 62.100 -0.018 0.000 0.989 3 T CB 1.568 70.490 68.868 0.089 0.000 1.004 3 T HN 0.166 nan 8.240 nan 0.000 0.455 4 V N 3.208 123.088 119.914 -0.057 0.000 2.638 4 V HA 0.568 4.689 4.120 0.000 0.000 0.306 4 V C -0.824 175.267 176.094 -0.005 0.000 1.052 4 V CA -0.959 61.321 62.300 -0.033 0.000 0.885 4 V CB 1.749 33.539 31.823 -0.054 0.000 0.999 4 V HN 0.974 nan 8.190 nan 0.000 0.424 5 L N 4.495 125.743 121.223 0.042 0.000 2.282 5 L HA 0.854 5.194 4.340 0.000 0.000 0.288 5 L C 0.325 177.251 176.870 0.092 0.000 1.033 5 L CA -0.086 54.790 54.840 0.061 0.000 0.807 5 L CB 1.187 43.282 42.059 0.061 0.000 1.209 5 L HN 0.786 nan 8.230 nan 0.000 0.423 6 A N 5.582 128.437 122.820 0.058 0.000 2.412 6 A HA 0.489 4.809 4.320 0.000 0.000 0.334 6 A C -1.153 176.519 177.584 0.148 0.000 1.419 6 A CA -0.319 51.763 52.037 0.074 0.000 0.930 6 A CB -0.366 18.419 19.000 -0.359 0.000 1.149 6 A HN 0.604 nan 8.150 nan 0.000 0.515 7 F N 2.879 122.899 119.950 0.117 0.000 2.402 7 F HA 0.680 5.207 4.527 0.000 0.000 0.355 7 F C 0.519 176.419 175.800 0.168 0.000 1.123 7 F CA 0.316 58.374 58.000 0.097 0.000 1.021 7 F CB 1.389 40.428 39.000 0.065 0.000 1.160 7 F HN 0.710 nan 8.300 nan 0.000 0.451 8 G N 4.140 112.810 108.800 -0.218 0.000 2.664 8 G HA2 0.391 4.351 3.960 0.000 0.000 0.303 8 G HA3 0.391 4.351 3.960 0.000 0.000 0.303 8 G C -1.672 173.136 174.900 -0.153 0.000 1.243 8 G CA -0.353 44.706 45.100 -0.069 0.000 0.826 8 G HN 0.549 nan 8.290 nan 0.000 0.498 9 D N -1.716 118.697 120.400 0.022 0.000 2.636 9 D HA 0.420 5.060 4.640 0.000 0.000 0.236 9 D C 1.887 178.263 176.300 0.126 0.000 1.176 9 D CA 0.777 54.794 54.000 0.028 0.000 1.081 9 D CB 0.116 40.951 40.800 0.059 0.000 1.213 9 D HN 0.641 nan 8.370 nan 0.000 0.633 10 S N -0.977 114.815 115.700 0.154 0.000 2.442 10 S HA -0.115 4.355 4.470 0.000 0.000 0.236 10 S C 1.945 176.750 174.600 0.343 0.000 1.007 10 S CA 0.569 58.917 58.200 0.247 0.000 0.965 10 S CB -0.935 62.371 63.200 0.175 0.000 0.773 10 S HN 0.472 nan 8.310 nan 0.000 0.504 11 L N 0.757 122.177 121.223 0.329 0.000 2.141 11 L HA -0.051 4.289 4.340 0.000 0.000 0.209 11 L C 2.755 179.870 176.870 0.408 0.000 1.094 11 L CA 1.472 56.526 54.840 0.357 0.000 0.763 11 L CB -1.141 41.102 42.059 0.307 0.000 0.908 11 L HN 0.394 nan 8.230 nan 0.000 0.437 12 T N -1.762 113.010 114.554 0.363 0.000 2.939 12 T HA -0.147 4.203 4.350 0.000 0.000 0.254 12 T C 1.369 176.090 174.700 0.036 0.000 1.041 12 T CA 0.538 62.761 62.100 0.204 0.000 1.142 12 T CB -0.253 68.735 68.868 0.200 0.000 0.874 12 T HN 0.436 nan 8.240 nan 0.000 0.452 13 W N 2.164 123.435 121.300 -0.048 0.000 2.338 13 W HA 0.024 4.685 4.660 0.000 0.000 0.304 13 W C 1.229 177.726 176.519 -0.037 0.000 1.212 13 W CA 1.598 58.903 57.345 -0.067 0.000 1.264 13 W CB -0.336 29.090 29.460 -0.057 0.000 1.142 13 W HN 0.386 nan 8.180 nan 0.000 0.512 14 G N -0.307 108.554 108.800 0.101 0.000 2.754 14 G HA2 0.133 4.093 3.960 0.000 0.000 0.215 14 G HA3 0.133 4.093 3.960 0.000 0.000 0.215 14 G C -0.218 174.536 174.900 -0.245 0.000 1.121 14 G CA -0.486 44.609 45.100 -0.009 0.000 0.954 14 G HN 0.774 nan 8.290 nan 0.000 0.511 15 A N 0.410 123.255 122.820 0.041 0.000 2.409 15 A HA 0.602 4.922 4.320 0.000 0.000 0.267 15 A C 0.430 177.788 177.584 -0.377 0.000 1.127 15 A CA 0.438 52.446 52.037 -0.050 0.000 0.795 15 A CB 0.397 19.373 19.000 -0.041 0.000 1.061 15 A HN 0.806 nan 8.150 nan 0.000 0.502 16 D N 3.305 123.399 120.400 -0.511 0.000 2.417 16 D HA 0.256 4.896 4.640 0.000 0.000 0.250 16 D C -1.497 174.744 176.300 -0.099 0.000 1.166 16 D CA -1.081 52.703 54.000 -0.360 0.000 0.881 16 D CB 0.962 41.626 40.800 -0.227 0.000 1.164 16 D HN 0.222 nan 8.370 nan 0.000 0.467 17 P HA -0.192 nan 4.420 nan 0.000 0.216 17 P C 0.680 178.018 177.300 0.063 0.000 1.153 17 P CA 1.486 64.649 63.100 0.105 0.000 0.858 17 P CB 0.127 31.916 31.700 0.148 0.000 0.789 18 A N -0.912 121.935 122.820 0.044 0.000 1.872 18 A HA -0.108 4.212 4.320 0.000 0.000 0.214 18 A C 2.174 179.768 177.584 0.016 0.000 1.187 18 A CA 2.385 54.442 52.037 0.033 0.000 0.614 18 A CB -1.594 17.424 19.000 0.030 0.000 0.826 18 A HN 0.349 nan 8.150 nan 0.000 0.442 19 T N -5.752 108.802 114.554 0.000 0.000 2.990 19 T HA 0.415 4.765 4.350 0.000 0.000 0.249 19 T C 1.524 176.218 174.700 -0.009 0.000 1.039 19 T CA 1.139 63.238 62.100 -0.003 0.000 1.036 19 T CB 0.303 69.169 68.868 -0.003 0.000 0.994 19 T HN 1.696 nan 8.240 nan 0.000 0.489 20 G N 1.622 110.401 108.800 -0.034 0.000 2.184 20 G HA2 -0.229 3.731 3.960 0.000 0.000 0.264 20 G HA3 -0.229 3.731 3.960 0.000 0.000 0.264 20 G C 0.029 174.976 174.900 0.078 0.000 0.975 20 G CA 0.472 45.554 45.100 -0.028 0.000 0.642 20 G HN 0.650 nan 8.290 nan 0.000 0.536 21 L N -0.185 121.058 121.223 0.032 0.000 2.456 21 L HA 0.469 4.809 4.340 0.000 0.000 0.257 21 L C 1.384 178.182 176.870 -0.120 0.000 1.162 21 L CA -0.943 53.929 54.840 0.054 0.000 0.808 21 L CB 0.594 42.657 42.059 0.007 0.000 1.136 21 L HN 0.185 nan 8.230 nan 0.000 0.466 22 R N 0.630 120.962 120.500 -0.280 0.000 2.389 22 R HA 0.100 4.440 4.340 0.000 0.000 0.295 22 R C -0.254 175.802 176.300 -0.407 0.000 1.075 22 R CA -0.638 55.005 56.100 -0.762 0.000 1.005 22 R CB 0.352 30.016 30.300 -1.060 0.000 0.987 22 R HN 0.451 nan 8.270 nan 0.000 0.452 23 H N 4.184 123.075 119.070 -0.298 0.000 2.929 23 H HA 0.015 4.571 4.556 0.000 0.000 0.358 23 H C -1.851 173.389 175.328 -0.147 0.000 1.111 23 H CA -1.286 54.666 56.048 -0.160 0.000 1.409 23 H CB 0.076 29.781 29.762 -0.094 0.000 1.373 23 H HN 0.512 nan 8.280 nan 0.000 0.610 24 P HA -0.089 nan 4.420 nan 0.000 0.269 24 P C 1.291 178.602 177.300 0.018 0.000 1.215 24 P CA -0.053 63.073 63.100 0.043 0.000 0.780 24 P CB 1.003 32.764 31.700 0.102 0.000 0.898 25 V N 2.337 122.222 119.914 -0.047 0.000 2.370 25 V HA -0.250 3.870 4.120 0.000 0.000 0.252 25 V C 2.205 178.241 176.094 -0.096 0.000 1.068 25 V CA 2.580 64.830 62.300 -0.084 0.000 1.061 25 V CB -1.066 30.704 31.823 -0.088 0.000 0.656 25 V HN 0.741 nan 8.190 nan 0.000 0.455 26 E N -0.937 119.191 120.200 -0.121 0.000 2.478 26 E HA -0.227 4.123 4.350 0.000 0.000 0.198 26 E C 1.121 177.473 176.600 -0.412 0.000 1.046 26 E CA 1.556 57.810 56.400 -0.243 0.000 0.870 26 E CB -0.542 28.995 29.700 -0.272 0.000 0.818 26 E HN 0.888 nan 8.360 nan 0.000 0.527 27 H N 0.023 119.055 119.070 -0.063 0.000 2.672 27 H HA 0.317 4.873 4.556 0.000 0.000 0.277 27 H C -0.085 175.211 175.328 -0.054 0.000 1.074 27 H CA -0.409 55.591 56.048 -0.079 0.000 1.173 27 H CB 0.507 30.179 29.762 -0.150 0.000 1.558 27 H HN -0.057 nan 8.280 nan 0.000 0.539 28 R N 1.319 121.828 120.500 0.015 0.000 2.357 28 R HA 0.006 4.346 4.340 0.000 0.000 0.296 28 R C 0.732 177.031 176.300 -0.001 0.000 1.052 28 R CA -0.437 55.656 56.100 -0.011 0.000 0.988 28 R CB 0.950 31.174 30.300 -0.126 0.000 1.025 28 R HN 0.547 nan 8.270 nan 0.000 0.469 29 W N 3.841 125.140 121.300 -0.002 0.000 2.358 29 W HA -0.036 4.624 4.660 -0.000 0.000 0.303 29 W C -1.488 175.005 176.519 -0.044 0.000 1.208 29 W CA 0.964 58.298 57.345 -0.019 0.000 1.274 29 W CB -1.649 27.811 29.460 -0.000 0.000 1.138 29 W HN 0.395 nan 8.180 nan 0.000 0.515 30 P HA -0.177 nan 4.420 nan 0.000 0.216 30 P C 1.145 178.315 177.300 -0.216 0.000 1.153 30 P CA 2.739 65.520 63.100 -0.533 0.000 0.848 30 P CB -0.270 30.968 31.700 -0.770 0.000 0.787 31 D N -0.959 119.325 120.400 -0.192 0.000 2.097 31 D HA -0.131 4.509 4.640 0.000 0.000 0.197 31 D C 1.781 178.030 176.300 -0.085 0.000 0.984 31 D CA 0.918 54.838 54.000 -0.133 0.000 0.826 31 D CB -0.423 40.299 40.800 -0.130 0.000 0.973 31 D HN -0.197 nan 8.370 nan 0.000 0.460 32 V N 0.617 120.501 119.914 -0.051 0.000 2.332 32 V HA -0.218 3.902 4.120 0.000 0.000 0.248 32 V C 2.430 178.523 176.094 -0.002 0.000 1.055 32 V CA 1.502 63.787 62.300 -0.025 0.000 1.038 32 V CB -0.626 31.204 31.823 0.012 0.000 0.651 32 V HN 0.334 nan 8.190 nan 0.000 0.450 33 L N 0.415 121.664 121.223 0.043 0.000 2.017 33 L HA -0.175 4.165 4.340 0.000 0.000 0.208 33 L C 2.431 179.291 176.870 -0.018 0.000 1.073 33 L CA 2.409 57.273 54.840 0.041 0.000 0.745 33 L CB -0.781 41.359 42.059 0.136 0.000 0.894 33 L HN 0.451 nan 8.230 nan 0.000 0.432 34 E N -0.545 119.627 120.200 -0.047 0.000 2.085 34 E HA -0.252 4.098 4.350 0.000 0.000 0.194 34 E C 2.084 178.647 176.600 -0.062 0.000 0.994 34 E CA 1.223 57.580 56.400 -0.072 0.000 0.801 34 E CB -0.213 29.424 29.700 -0.105 0.000 0.743 34 E HN 0.635 nan 8.360 nan 0.000 0.453 35 A N 1.233 124.018 122.820 -0.059 0.000 1.902 35 A HA -0.197 4.123 4.320 0.000 0.000 0.217 35 A C 2.003 179.560 177.584 -0.045 0.000 1.181 35 A CA 1.512 53.516 52.037 -0.055 0.000 0.623 35 A CB -0.432 18.531 19.000 -0.061 0.000 0.818 35 A HN 0.231 nan 8.150 nan 0.000 0.443 36 E N -0.023 120.154 120.200 -0.038 0.000 2.150 36 E HA -0.074 4.276 4.350 0.000 0.000 0.193 36 E C 1.851 178.431 176.600 -0.035 0.000 0.985 36 E CA 0.654 57.035 56.400 -0.033 0.000 0.814 36 E CB -0.328 29.356 29.700 -0.027 0.000 0.752 36 E HN 0.682 nan 8.360 nan 0.000 0.466 37 L N 0.265 121.464 121.223 -0.040 0.000 2.465 37 L HA 0.031 4.371 4.340 0.000 0.000 0.224 37 L C 0.992 177.839 176.870 -0.039 0.000 1.145 37 L CA 0.420 55.235 54.840 -0.042 0.000 0.834 37 L CB -0.408 41.622 42.059 -0.049 0.000 0.944 37 L HN 0.015 nan 8.230 nan 0.000 0.451 38 A N 0.358 123.155 122.820 -0.039 0.000 2.745 38 A HA -0.139 4.181 4.320 0.000 0.000 0.296 38 A C 1.373 178.937 177.584 -0.034 0.000 1.500 38 A CA 0.776 52.793 52.037 -0.034 0.000 0.766 38 A CB -1.944 17.038 19.000 -0.029 0.000 1.030 38 A HN 0.945 nan 8.150 nan 0.000 0.489 39 G N -1.307 107.469 108.800 -0.040 0.000 2.176 39 G HA2 -0.351 3.609 3.960 0.000 0.000 0.253 39 G HA3 -0.351 3.609 3.960 0.000 0.000 0.253 39 G C 0.826 175.703 174.900 -0.037 0.000 0.979 39 G CA 1.301 46.378 45.100 -0.038 0.000 0.641 39 G HN 1.355 nan 8.290 nan 0.000 0.530 40 K N 0.375 120.753 120.400 -0.038 0.000 2.211 40 K HA 0.433 4.753 4.320 0.000 0.000 0.203 40 K C 1.048 177.622 176.600 -0.044 0.000 1.050 40 K CA 1.483 57.747 56.287 -0.037 0.000 0.945 40 K CB -0.119 32.359 32.500 -0.037 0.000 0.732 40 K HN 1.116 nan 8.250 nan 0.000 0.451 41 A N 0.731 123.517 122.820 -0.057 0.000 2.549 41 A HA 0.414 4.734 4.320 0.000 0.000 0.297 41 A C -1.631 175.890 177.584 -0.104 0.000 1.061 41 A CA -0.832 51.160 52.037 -0.074 0.000 0.690 41 A CB 1.443 20.399 19.000 -0.073 0.000 1.287 41 A HN 0.127 nan 8.150 nan 0.000 0.402 42 K N 1.288 121.602 120.400 -0.144 0.000 2.185 42 K HA 0.649 4.969 4.320 0.000 0.000 0.269 42 K C -1.400 174.979 176.600 -0.368 0.000 0.987 42 K CA -0.364 55.780 56.287 -0.238 0.000 0.865 42 K CB 1.365 33.721 32.500 -0.239 0.000 1.090 42 K HN 0.452 nan 8.250 nan 0.000 0.450 43 V N 5.049 124.739 119.914 -0.375 0.000 2.384 43 V HA 0.237 4.357 4.120 0.000 0.000 0.287 43 V C -0.594 175.227 176.094 -0.455 0.000 1.020 43 V CA -0.908 61.176 62.300 -0.359 0.000 0.850 43 V CB 1.241 32.937 31.823 -0.211 0.000 0.987 43 V HN 0.781 nan 8.190 nan 0.000 0.436 44 H N 5.943 124.892 119.070 -0.202 0.000 2.640 44 H HA 0.330 4.886 4.556 0.000 0.000 0.297 44 H C -2.448 172.727 175.328 -0.255 0.000 1.073 44 H CA -2.214 53.657 56.048 -0.295 0.000 1.305 44 H CB 1.638 31.049 29.762 -0.585 0.000 1.404 44 H HN 0.417 nan 8.280 nan 0.000 0.459 45 P HA 0.130 nan 4.420 nan 0.000 0.281 45 P C -0.147 177.121 177.300 -0.052 0.000 1.252 45 P CA -0.427 62.578 63.100 -0.158 0.000 0.778 45 P CB 1.501 33.085 31.700 -0.194 0.000 0.895 46 E N 2.163 122.348 120.200 -0.025 0.000 3.117 46 E HA 0.326 4.676 4.350 0.000 0.000 0.262 46 E C -0.154 176.391 176.600 -0.091 0.000 1.202 46 E CA -0.379 56.040 56.400 0.032 0.000 0.853 46 E CB 1.421 31.247 29.700 0.211 0.000 1.426 46 E HN 0.548 nan 8.360 nan 0.000 0.387 47 G N 1.536 110.318 108.800 -0.031 0.000 2.437 47 G HA2 0.560 4.520 3.960 0.000 0.000 0.315 47 G HA3 0.560 4.520 3.960 0.000 0.000 0.315 47 G C -0.883 174.021 174.900 0.006 0.000 1.210 47 G CA -0.503 44.592 45.100 -0.009 0.000 0.943 47 G HN 0.262 nan 8.290 nan 0.000 0.471 48 L N 3.397 124.551 121.223 -0.114 0.000 2.349 48 L HA 0.722 5.062 4.340 0.000 0.000 0.278 48 L C 0.759 177.531 176.870 -0.164 0.000 0.996 48 L CA -0.620 54.116 54.840 -0.174 0.000 0.825 48 L CB 1.516 43.477 42.059 -0.164 0.000 1.243 48 L HN 0.576 nan 8.230 nan 0.000 0.412 49 G N 2.544 111.182 108.800 -0.270 0.000 2.305 49 G HA2 0.381 4.341 3.960 0.000 0.000 0.243 49 G HA3 0.381 4.341 3.960 0.000 0.000 0.243 49 G C 0.927 175.765 174.900 -0.104 0.000 1.288 49 G CA 0.505 45.492 45.100 -0.188 0.000 0.901 49 G HN 1.460 nan 8.290 nan 0.000 0.516 50 G N 1.465 110.254 108.800 -0.019 0.000 2.176 50 G HA2 -0.293 3.667 3.960 0.000 0.000 0.253 50 G HA3 -0.293 3.667 3.960 0.000 0.000 0.253 50 G C 0.784 175.691 174.900 0.012 0.000 0.979 50 G CA 0.502 45.609 45.100 0.012 0.000 0.641 50 G HN 0.959 nan 8.290 nan 0.000 0.530 51 R N 1.770 122.257 120.500 -0.022 0.000 2.522 51 R HA 0.433 4.773 4.340 0.000 0.000 0.284 51 R C 1.164 177.465 176.300 0.001 0.000 1.032 51 R CA 0.923 57.000 56.100 -0.038 0.000 1.049 51 R CB 0.192 30.423 30.300 -0.114 0.000 0.956 51 R HN 0.426 nan 8.270 nan 0.000 0.422 52 T N 0.007 114.558 114.554 -0.004 0.000 2.923 52 T HA 0.170 4.520 4.350 0.000 0.000 0.281 52 T C 1.507 176.227 174.700 0.033 0.000 0.995 52 T CA -0.194 61.917 62.100 0.019 0.000 0.985 52 T CB 1.532 70.370 68.868 -0.050 0.000 1.114 52 T HN 0.687 nan 8.240 nan 0.000 0.548 53 T N -1.941 112.651 114.554 0.063 0.000 2.701 53 T HA -0.109 4.241 4.350 0.000 0.000 0.263 53 T C 1.631 176.244 174.700 -0.145 0.000 1.040 53 T CA 1.230 63.336 62.100 0.010 0.000 1.147 53 T CB -1.072 67.822 68.868 0.044 0.000 0.865 53 T HN 1.298 nan 8.240 nan 0.000 0.426 54 C N -0.059 118.963 119.300 -0.463 0.000 3.607 54 C HA 0.623 5.083 4.460 0.000 0.000 0.304 54 C C -1.122 173.414 174.990 -0.757 0.000 2.634 54 C CA -1.664 57.016 59.018 -0.562 0.000 1.594 54 C CB -1.652 25.766 27.740 -0.535 0.000 3.304 54 C HN 0.389 nan 8.230 nan 0.000 0.392 55 Y N 0.890 121.118 120.300 -0.120 0.000 2.376 55 Y HA 0.587 5.137 4.550 0.000 0.000 0.340 55 Y C 0.095 175.903 175.900 -0.154 0.000 0.965 55 Y CA -0.533 57.468 58.100 -0.165 0.000 1.078 55 Y CB 0.719 38.960 38.460 -0.365 0.000 1.193 55 Y HN 0.149 nan 8.280 nan 0.000 0.452 56 D N 2.485 122.915 120.400 0.050 0.000 2.414 56 D HA 0.134 4.774 4.640 0.000 0.000 0.242 56 D C -0.562 175.698 176.300 -0.067 0.000 1.129 56 D CA 0.765 54.715 54.000 -0.084 0.000 0.885 56 D CB 0.796 41.549 40.800 -0.078 0.000 1.198 56 D HN 0.491 nan 8.370 nan 0.000 0.437 57 D N 0.693 120.948 120.400 -0.242 0.000 2.613 57 D HA 0.047 4.687 4.640 0.000 0.000 0.230 57 D C -0.499 175.673 176.300 -0.212 0.000 1.365 57 D CA -0.392 53.559 54.000 -0.083 0.000 0.976 57 D CB 0.451 41.346 40.800 0.160 0.000 1.415 57 D HN 0.340 nan 8.370 nan 0.000 0.589 58 H N 1.984 121.097 119.070 0.073 0.000 2.505 58 H HA 0.282 4.838 4.556 0.000 0.000 0.289 58 H C 1.189 176.532 175.328 0.025 0.000 1.052 58 H CA 0.174 56.246 56.048 0.041 0.000 1.156 58 H CB 0.806 30.588 29.762 0.034 0.000 1.507 58 H HN 0.423 nan 8.280 nan 0.000 0.548 59 A N 0.692 123.568 122.820 0.093 0.000 2.238 59 A HA 0.247 4.567 4.320 0.000 0.000 0.208 59 A C 1.562 179.165 177.584 0.033 0.000 1.177 59 A CA 0.555 52.627 52.037 0.057 0.000 0.804 59 A CB -0.026 18.994 19.000 0.034 0.000 0.823 59 A HN 0.351 nan 8.150 nan 0.000 0.482 60 G N -0.938 107.879 108.800 0.029 0.000 2.932 60 G HA2 0.497 4.457 3.960 0.000 0.000 0.283 60 G HA3 0.497 4.457 3.960 0.000 0.000 0.283 60 G C -1.350 173.552 174.900 0.003 0.000 1.336 60 G CA -0.618 44.481 45.100 -0.002 0.000 1.056 60 G HN 0.037 nan 8.290 nan 0.000 0.522 61 P HA 0.273 nan 4.420 nan 0.000 0.241 61 P C 0.129 177.423 177.300 -0.010 0.000 1.191 61 P CA 0.631 63.721 63.100 -0.017 0.000 0.771 61 P CB 0.615 32.293 31.700 -0.037 0.000 0.929 62 A N -0.719 122.092 122.820 -0.015 0.000 2.539 62 A HA 0.429 4.749 4.320 0.000 0.000 0.296 62 A C -0.670 176.915 177.584 0.002 0.000 1.073 62 A CA -0.615 51.417 52.037 -0.008 0.000 0.700 62 A CB 0.746 19.726 19.000 -0.034 0.000 1.296 62 A HN 0.142 nan 8.150 nan 0.000 0.405 63 C N 0.909 120.219 119.300 0.018 0.000 2.538 63 C HA 0.205 4.665 4.460 0.000 0.000 0.408 63 C C 1.457 176.440 174.990 -0.012 0.000 1.421 63 C CA 0.491 59.518 59.018 0.015 0.000 1.642 63 C CB -1.005 26.753 27.740 0.031 0.000 2.553 63 C HN 0.836 nan 8.230 nan 0.000 0.604 64 R N 2.671 123.152 120.500 -0.031 0.000 2.397 64 R HA 0.130 4.470 4.340 0.000 0.000 0.241 64 R C 0.416 176.698 176.300 -0.031 0.000 0.914 64 R CA -0.281 55.798 56.100 -0.034 0.000 1.071 64 R CB -0.132 30.153 30.300 -0.025 0.000 1.116 64 R HN 0.693 nan 8.270 nan 0.000 0.524 65 N N 1.045 119.728 118.700 -0.028 0.000 2.406 65 N HA -0.028 4.712 4.740 0.000 0.000 0.265 65 N C 0.857 176.383 175.510 0.027 0.000 1.203 65 N CA 0.188 53.222 53.050 -0.027 0.000 0.945 65 N CB 1.378 39.847 38.487 -0.029 0.000 1.165 65 N HN 0.221 nan 8.380 nan 0.000 0.485 66 G N 3.154 111.979 108.800 0.040 0.000 2.422 66 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 66 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 66 G C 1.377 176.399 174.900 0.203 0.000 1.146 66 G CA 0.949 46.166 45.100 0.195 0.000 0.769 66 G HN 0.685 nan 8.290 nan 0.000 0.547 67 A N 0.787 123.630 122.820 0.039 0.000 1.877 67 A HA -0.014 4.306 4.320 0.000 0.000 0.216 67 A C 2.519 180.102 177.584 -0.002 0.000 1.186 67 A CA 1.537 53.564 52.037 -0.016 0.000 0.620 67 A CB -0.299 18.665 19.000 -0.060 0.000 0.822 67 A HN 0.218 nan 8.150 nan 0.000 0.443 68 R N -0.334 120.179 120.500 0.020 0.000 2.075 68 R HA -0.020 4.320 4.340 0.000 0.000 0.232 68 R C 2.348 178.680 176.300 0.053 0.000 1.126 68 R CA 1.430 57.549 56.100 0.031 0.000 0.963 68 R CB -1.233 29.086 30.300 0.032 0.000 0.858 68 R HN 0.524 nan 8.270 nan 0.000 0.435 69 A N 1.084 123.972 122.820 0.114 0.000 1.968 69 A HA -0.088 4.232 4.320 0.000 0.000 0.217 69 A C 2.155 179.827 177.584 0.147 0.000 1.169 69 A CA 0.730 52.879 52.037 0.186 0.000 0.638 69 A CB -0.364 18.798 19.000 0.270 0.000 0.812 69 A HN 0.193 nan 8.150 nan 0.000 0.446 70 L N 0.310 121.508 121.223 -0.043 0.000 2.046 70 L HA -0.137 4.203 4.340 0.000 0.000 0.208 70 L C 2.087 178.725 176.870 -0.386 0.000 1.077 70 L CA 2.392 56.876 54.840 -0.593 0.000 0.747 70 L CB -0.742 40.891 42.059 -0.711 0.000 0.896 70 L HN 0.516 nan 8.230 nan 0.000 0.432 71 E N -1.020 119.056 120.200 -0.207 0.000 2.085 71 E HA -0.218 4.132 4.350 0.000 0.000 0.194 71 E C 2.154 178.676 176.600 -0.129 0.000 0.994 71 E CA 1.660 57.970 56.400 -0.150 0.000 0.801 71 E CB -0.250 29.526 29.700 0.127 0.000 0.743 71 E HN 0.412 nan 8.360 nan 0.000 0.453 72 V N 1.281 121.170 119.914 -0.042 0.000 2.295 72 V HA -0.292 3.828 4.120 0.000 0.000 0.246 72 V C 2.309 178.364 176.094 -0.064 0.000 1.049 72 V CA 1.909 64.200 62.300 -0.015 0.000 1.024 72 V CB -0.738 31.100 31.823 0.025 0.000 0.648 72 V HN 0.346 nan 8.190 nan 0.000 0.447 73 A N -0.364 122.424 122.820 -0.053 0.000 1.930 73 A HA -0.119 4.201 4.320 0.000 0.000 0.217 73 A C 2.211 179.755 177.584 -0.066 0.000 1.175 73 A CA 1.613 53.663 52.037 0.023 0.000 0.627 73 A CB -0.490 18.581 19.000 0.119 0.000 0.815 73 A HN 0.511 nan 8.150 nan 0.000 0.443 74 L N -0.790 120.265 121.223 -0.281 0.000 2.017 74 L HA -0.163 4.177 4.340 0.000 0.000 0.208 74 L C 2.940 179.690 176.870 -0.199 0.000 1.073 74 L CA 1.608 56.234 54.840 -0.357 0.000 0.745 74 L CB -0.511 40.974 42.059 -0.957 0.000 0.894 74 L HN 0.508 nan 8.230 nan 0.000 0.432 75 S N -0.856 114.747 115.700 -0.162 0.000 2.368 75 S HA -0.194 4.276 4.470 0.000 0.000 0.224 75 S C 2.172 176.740 174.600 -0.053 0.000 1.029 75 S CA 1.407 59.645 58.200 0.062 0.000 0.988 75 S CB -0.344 62.948 63.200 0.154 0.000 0.838 75 S HN 0.503 nan 8.310 nan 0.000 0.462 76 C N 1.616 120.799 119.300 -0.194 0.000 2.422 76 C HA 0.078 4.538 4.460 0.000 0.000 0.279 76 C C 1.407 176.042 174.990 -0.592 0.000 1.305 76 C CA 0.082 58.843 59.018 -0.428 0.000 1.757 76 C CB -1.319 26.040 27.740 -0.636 0.000 1.962 76 C HN 0.606 nan 8.230 nan 0.000 0.499 80 L N 1.437 122.620 121.223 -0.066 0.000 2.346 80 L HA 0.411 4.751 4.340 0.000 0.000 0.276 80 L C 0.913 177.729 176.870 -0.090 0.000 1.006 80 L CA -0.589 54.224 54.840 -0.045 0.000 0.817 80 L CB 2.015 44.050 42.059 -0.039 0.000 1.272 80 L HN 0.372 nan 8.230 nan 0.000 0.421 81 D N 1.844 122.215 120.400 -0.048 0.000 2.213 81 D HA 0.080 4.720 4.640 0.000 0.000 0.205 81 D C -0.065 176.205 176.300 -0.051 0.000 0.961 81 D CA 1.151 55.120 54.000 -0.052 0.000 0.853 81 D CB 0.863 41.642 40.800 -0.036 0.000 0.967 81 D HN 0.112 nan 8.370 nan 0.000 0.496 82 L N 0.251 121.449 121.223 -0.042 0.000 2.505 82 L HA 0.331 4.671 4.340 0.000 0.000 0.259 82 L C -1.717 175.142 176.870 -0.018 0.000 0.952 82 L CA -0.703 54.118 54.840 -0.032 0.000 0.840 82 L CB 2.504 44.542 42.059 -0.034 0.000 1.358 82 L HN -0.355 nan 8.230 nan 0.000 0.409 83 V N 5.437 125.341 119.914 -0.017 0.000 2.448 83 V HA 0.561 4.681 4.120 0.000 0.000 0.295 83 V C -0.190 175.924 176.094 0.033 0.000 1.025 83 V CA -0.358 61.941 62.300 -0.001 0.000 0.859 83 V CB 1.656 33.450 31.823 -0.049 0.000 0.988 83 V HN 0.599 nan 8.190 nan 0.000 0.431 84 I N 6.071 126.703 120.570 0.102 0.000 2.378 84 I HA 0.556 4.726 4.170 0.000 0.000 0.291 84 I C -0.396 175.858 176.117 0.227 0.000 0.992 84 I CA -0.218 61.169 61.300 0.144 0.000 1.154 84 I CB 1.556 39.684 38.000 0.212 0.000 1.315 84 I HN 0.448 nan 8.210 nan 0.000 0.448 88 G N -0.914 108.027 108.800 0.235 0.000 2.901 88 G HA2 -0.188 3.772 3.960 0.000 0.000 0.194 88 G HA3 -0.188 3.772 3.960 0.000 0.000 0.194 88 G C 0.689 175.671 174.900 0.137 0.000 1.020 88 G CA 0.345 45.590 45.100 0.241 0.000 0.787 88 G HN 0.523 nan 8.290 nan 0.000 0.477 89 T N 1.728 116.349 114.554 0.111 0.000 2.833 89 T HA -0.054 4.296 4.350 0.000 0.000 0.269 89 T C 2.102 176.841 174.700 0.066 0.000 1.054 89 T CA 1.567 63.705 62.100 0.063 0.000 1.135 89 T CB -0.197 68.699 68.868 0.047 0.000 0.869 89 T HN 0.365 nan 8.240 nan 0.000 0.466 90 N N 1.150 119.906 118.700 0.093 0.000 2.415 90 N HA -0.010 4.730 4.740 0.000 0.000 0.176 90 N C 1.097 176.706 175.510 0.165 0.000 1.042 90 N CA 0.732 53.853 53.050 0.118 0.000 0.902 90 N CB -0.152 38.403 38.487 0.114 0.000 0.986 90 N HN 0.434 nan 8.380 nan 0.000 0.447 91 D N 0.986 121.462 120.400 0.127 0.000 2.264 91 D HA -0.052 4.588 4.640 0.000 0.000 0.208 91 D C 1.782 178.134 176.300 0.086 0.000 0.966 91 D CA 0.454 54.517 54.000 0.105 0.000 0.864 91 D CB -0.105 40.791 40.800 0.160 0.000 0.933 91 D HN 0.502 nan 8.370 nan 0.000 0.499 92 I N -2.327 118.289 120.570 0.076 0.000 3.793 92 I HA 0.136 4.306 4.170 0.000 0.000 0.315 92 I C 0.096 176.233 176.117 0.032 0.000 1.275 92 I CA -0.343 60.981 61.300 0.040 0.000 1.214 92 I CB -0.065 37.947 38.000 0.020 0.000 1.018 92 I HN -0.287 nan 8.210 nan 0.000 0.439 93 K N 2.286 122.723 120.400 0.062 0.000 2.414 93 K HA 0.112 4.432 4.320 0.000 0.000 0.272 93 K C -1.460 175.121 176.600 -0.032 0.000 0.993 93 K CA -1.054 55.244 56.287 0.018 0.000 0.964 93 K CB 0.401 32.920 32.500 0.031 0.000 0.925 93 K HN -0.086 nan 8.250 nan 0.000 0.487 94 P HA -0.220 nan 4.420 nan 0.000 0.216 94 P C 1.256 178.484 177.300 -0.120 0.000 1.150 94 P CA 0.758 63.817 63.100 -0.068 0.000 0.843 94 P CB 0.181 31.848 31.700 -0.056 0.000 0.787 95 V N -0.407 119.380 119.914 -0.210 0.000 2.594 95 V HA -0.201 3.919 4.120 0.000 0.000 0.253 95 V C 1.391 177.243 176.094 -0.403 0.000 1.069 95 V CA 1.930 64.033 62.300 -0.328 0.000 1.082 95 V CB -1.066 30.495 31.823 -0.438 0.000 0.680 95 V HN 0.246 nan 8.190 nan 0.000 0.469 96 H N -0.679 118.332 119.070 -0.100 0.000 2.520 96 H HA 0.429 4.985 4.556 0.000 0.000 0.284 96 H C 1.606 176.803 175.328 -0.219 0.000 1.037 96 H CA 0.652 56.576 56.048 -0.206 0.000 1.168 96 H CB 0.553 30.170 29.762 -0.241 0.000 1.497 96 H HN 0.545 nan 8.280 nan 0.000 0.547 97 G N -0.264 108.497 108.800 -0.066 0.000 2.253 97 G HA2 -0.232 3.728 3.960 0.000 0.000 0.209 97 G HA3 -0.232 3.728 3.960 0.000 0.000 0.209 97 G C 1.197 176.074 174.900 -0.038 0.000 0.997 97 G CA 0.096 45.161 45.100 -0.058 0.000 0.640 97 G HN 0.739 nan 8.290 nan 0.000 0.496 98 G N -0.479 108.304 108.800 -0.029 0.000 2.155 98 G HA2 -0.225 3.736 3.960 0.000 0.000 0.257 98 G HA3 -0.225 3.736 3.960 0.000 0.000 0.257 98 G C 0.246 175.139 174.900 -0.013 0.000 0.983 98 G CA 1.568 46.657 45.100 -0.019 0.000 0.676 98 G HN 1.045 nan 8.290 nan 0.000 0.528 99 R N -1.727 118.766 120.500 -0.011 0.000 2.799 99 R HA 0.685 5.025 4.340 0.000 0.000 0.270 99 R C 1.137 177.440 176.300 0.006 0.000 1.010 99 R CA -0.358 55.739 56.100 -0.006 0.000 0.916 99 R CB 0.951 31.247 30.300 -0.007 0.000 1.228 99 R HN 0.365 nan 8.270 nan 0.000 0.469 100 A N 0.759 123.584 122.820 0.007 0.000 2.016 100 A HA -0.062 4.258 4.320 0.000 0.000 0.217 100 A C 1.420 179.039 177.584 0.059 0.000 1.162 100 A CA 1.124 53.173 52.037 0.019 0.000 0.662 100 A CB -0.201 18.790 19.000 -0.015 0.000 0.812 100 A HN 0.790 nan 8.150 nan 0.000 0.450 101 E N 0.457 120.686 120.200 0.048 0.000 2.097 101 E HA -0.173 4.177 4.350 0.000 0.000 0.196 101 E C 2.190 178.855 176.600 0.108 0.000 1.000 101 E CA 1.592 58.033 56.400 0.069 0.000 0.804 101 E CB -0.426 29.302 29.700 0.046 0.000 0.740 101 E HN 0.604 nan 8.360 nan 0.000 0.454 102 A N 0.791 123.663 122.820 0.087 0.000 1.933 102 A HA -0.104 4.217 4.320 0.000 0.000 0.218 102 A C 2.349 180.108 177.584 0.291 0.000 1.175 102 A CA 1.848 53.966 52.037 0.134 0.000 0.628 102 A CB -0.825 18.093 19.000 -0.137 0.000 0.814 102 A HN 0.301 nan 8.150 nan 0.000 0.444 103 A N -0.742 122.220 122.820 0.236 0.000 1.858 103 A HA -0.036 4.284 4.320 0.000 0.000 0.216 103 A C 2.345 180.144 177.584 0.357 0.000 1.190 103 A CA 1.818 54.044 52.037 0.315 0.000 0.617 103 A CB -1.172 18.003 19.000 0.292 0.000 0.827 103 A HN 0.796 nan 8.150 nan 0.000 0.443 104 V N -0.102 120.020 119.914 0.347 0.000 2.343 104 V HA -0.187 3.933 4.120 0.000 0.000 0.247 104 V C 2.567 178.756 176.094 0.158 0.000 1.051 104 V CA 2.832 65.312 62.300 0.299 0.000 1.036 104 V CB -0.491 31.491 31.823 0.264 0.000 0.654 104 V HN 0.556 nan 8.190 nan 0.000 0.451 105 S N 0.125 115.919 115.700 0.156 0.000 2.368 105 S HA 0.015 4.486 4.470 0.000 0.000 0.225 105 S C 1.193 175.846 174.600 0.087 0.000 1.030 105 S CA 0.805 59.077 58.200 0.120 0.000 0.999 105 S CB -0.680 62.609 63.200 0.148 0.000 0.844 105 S HN 0.822 nan 8.310 nan 0.000 0.459 109 R N 1.687 122.178 120.500 -0.015 0.000 2.081 109 R HA 0.102 4.442 4.340 0.000 0.000 0.235 109 R C 1.953 178.231 176.300 -0.035 0.000 1.131 109 R CA 2.009 58.093 56.100 -0.027 0.000 0.960 109 R CB -0.776 29.491 30.300 -0.054 0.000 0.856 109 R HN 0.391 nan 8.270 nan 0.000 0.436 110 L N -0.221 120.973 121.223 -0.049 0.000 2.046 110 L HA -0.102 4.238 4.340 0.000 0.000 0.208 110 L C 2.501 179.330 176.870 -0.069 0.000 1.077 110 L CA 1.431 56.232 54.840 -0.066 0.000 0.747 110 L CB -0.787 41.239 42.059 -0.055 0.000 0.896 110 L HN 0.330 nan 8.230 nan 0.000 0.432 111 A N -0.274 122.514 122.820 -0.054 0.000 1.902 111 A HA -0.261 4.059 4.320 0.000 0.000 0.217 111 A C 2.221 179.807 177.584 0.003 0.000 1.181 111 A CA 1.640 53.642 52.037 -0.057 0.000 0.623 111 A CB -0.515 18.492 19.000 0.012 0.000 0.818 111 A HN 0.473 nan 8.150 nan 0.000 0.443 112 Q N -0.572 119.245 119.800 0.028 0.000 2.096 112 Q HA -0.154 4.186 4.340 0.000 0.000 0.204 112 Q C 2.036 178.060 176.000 0.039 0.000 0.982 112 Q CA 1.680 57.509 55.803 0.044 0.000 0.850 112 Q CB -0.370 28.386 28.738 0.030 0.000 0.901 112 Q HN 0.755 nan 8.270 nan 0.000 0.422 113 I N -0.194 120.383 120.570 0.012 0.000 2.179 113 I HA -0.272 3.898 4.170 0.000 0.000 0.242 113 I C 2.184 178.327 176.117 0.042 0.000 1.088 113 I CA 0.887 62.202 61.300 0.024 0.000 1.357 113 I CB -0.254 37.733 38.000 -0.022 0.000 1.051 113 I HN 0.048 nan 8.210 nan 0.000 0.409 114 V N 0.709 120.622 119.914 -0.001 0.000 2.343 114 V HA -0.281 3.839 4.120 0.000 0.000 0.247 114 V C 2.321 178.526 176.094 0.185 0.000 1.051 114 V CA 1.956 64.288 62.300 0.054 0.000 1.036 114 V CB -0.701 31.092 31.823 -0.051 0.000 0.654 114 V HN 0.445 nan 8.190 nan 0.000 0.451 115 E N 0.392 120.668 120.200 0.126 0.000 2.077 115 E HA -0.185 4.165 4.350 0.000 0.000 0.193 115 E C 2.094 178.811 176.600 0.195 0.000 0.989 115 E CA 1.879 58.384 56.400 0.174 0.000 0.800 115 E CB -0.211 29.585 29.700 0.161 0.000 0.746 115 E HN 0.788 nan 8.360 nan 0.000 0.452 116 T N -1.951 112.686 114.554 0.140 0.000 3.054 116 T HA 0.101 4.451 4.350 0.000 0.000 0.255 116 T C 0.311 175.023 174.700 0.019 0.000 1.035 116 T CA -0.553 61.596 62.100 0.081 0.000 0.941 116 T CB -0.224 68.669 68.868 0.042 0.000 1.026 116 T HN -0.051 nan 8.240 nan 0.000 0.533 117 F N 2.694 122.512 119.950 -0.220 0.000 2.545 117 F HA 0.326 4.853 4.527 0.000 0.000 0.348 117 F C 0.547 176.016 175.800 -0.553 0.000 1.163 117 F CA -1.391 56.312 58.000 -0.496 0.000 1.331 117 F CB 0.415 38.892 39.000 -0.871 0.000 1.138 117 F HN 0.054 nan 8.300 nan 0.000 0.602 118 I N 7.074 127.076 120.570 -0.948 0.000 2.278 118 I HA -0.017 4.153 4.170 0.000 0.000 0.300 118 I C -0.456 175.418 176.117 -0.404 0.000 1.174 118 I CA -0.147 60.817 61.300 -0.561 0.000 1.347 118 I CB -1.679 36.020 38.000 -0.501 0.000 1.473 118 I HN 0.412 nan 8.210 nan 0.000 0.595 119 Y N 5.011 125.353 120.300 0.070 0.000 2.300 119 Y HA 0.300 4.850 4.550 0.000 0.000 0.328 119 Y C 0.851 176.788 175.900 0.062 0.000 1.270 119 Y CA -0.380 57.811 58.100 0.153 0.000 1.352 119 Y CB 0.900 39.452 38.460 0.154 0.000 1.286 119 Y HN 0.292 nan 8.280 nan 0.000 0.536 120 K N 3.818 124.367 120.400 0.249 0.000 2.507 120 K HA 0.340 4.660 4.320 0.000 0.000 0.253 120 K C -2.621 174.049 176.600 0.116 0.000 0.969 120 K CA -1.838 54.528 56.287 0.132 0.000 0.908 120 K CB 1.086 33.641 32.500 0.090 0.000 1.127 120 K HN 0.421 nan 8.250 nan 0.000 0.437 121 P HA 0.206 nan 4.420 nan 0.000 0.276 121 P C 0.267 177.637 177.300 0.117 0.000 1.252 121 P CA -0.610 62.538 63.100 0.079 0.000 0.802 121 P CB 1.007 32.736 31.700 0.050 0.000 1.035 122 R N 0.963 121.522 120.500 0.097 0.000 2.152 122 R HA -0.106 4.234 4.340 0.000 0.000 0.232 122 R C 1.726 178.108 176.300 0.137 0.000 1.117 122 R CA 1.232 57.406 56.100 0.123 0.000 0.981 122 R CB -0.423 29.919 30.300 0.069 0.000 0.870 122 R HN 0.663 nan 8.270 nan 0.000 0.451 123 E N 0.069 120.319 120.200 0.084 0.000 2.478 123 E HA 0.024 4.374 4.350 0.000 0.000 0.194 123 E C 0.236 176.848 176.600 0.021 0.000 1.045 123 E CA 0.285 56.719 56.400 0.057 0.000 0.868 123 E CB 0.071 29.792 29.700 0.036 0.000 0.885 123 E HN 0.037 nan 8.360 nan 0.000 0.505 124 A N 2.066 124.886 122.820 0.001 0.000 3.029 124 A HA 0.293 4.613 4.320 0.000 0.000 0.251 124 A C 0.220 177.607 177.584 -0.328 0.000 1.749 124 A CA -0.349 51.622 52.037 -0.110 0.000 1.386 124 A CB -0.705 18.242 19.000 -0.089 0.000 1.043 124 A HN 0.064 nan 8.150 nan 0.000 0.638 125 V N 2.769 122.566 119.914 -0.194 0.000 2.455 125 V HA 0.188 4.309 4.120 0.000 0.000 0.273 125 V C -1.902 174.064 176.094 -0.214 0.000 1.045 125 V CA -1.202 60.960 62.300 -0.230 0.000 0.976 125 V CB 0.685 32.530 31.823 0.036 0.000 0.993 125 V HN 0.558 nan 8.190 nan 0.000 0.475 126 P HA 0.313 nan 4.420 nan 0.000 0.274 126 P C -0.347 176.923 177.300 -0.049 0.000 1.237 126 P CA -0.626 62.377 63.100 -0.162 0.000 0.793 126 P CB 0.769 32.365 31.700 -0.174 0.000 0.977 127 K N 0.557 120.952 120.400 -0.009 0.000 2.149 127 K HA 0.449 4.769 4.320 0.000 0.000 0.245 127 K C -0.390 176.224 176.600 0.024 0.000 1.024 127 K CA -0.378 55.948 56.287 0.064 0.000 0.899 127 K CB 0.089 32.641 32.500 0.086 0.000 1.038 127 K HN 0.265 nan 8.250 nan 0.000 0.496 128 L N 2.098 123.360 121.223 0.065 0.000 2.409 128 L HA 0.411 4.751 4.340 0.000 0.000 0.272 128 L C -1.947 174.992 176.870 0.115 0.000 0.980 128 L CA -0.765 54.053 54.840 -0.036 0.000 0.826 128 L CB 1.646 43.484 42.059 -0.369 0.000 1.268 128 L HN 0.435 nan 8.230 nan 0.000 0.407 129 L N 6.373 127.641 121.223 0.075 0.000 2.294 129 L HA 0.602 4.942 4.340 0.000 0.000 0.283 129 L C -0.960 175.962 176.870 0.087 0.000 1.015 129 L CA -0.074 54.833 54.840 0.112 0.000 0.831 129 L CB 1.067 43.142 42.059 0.026 0.000 1.217 129 L HN 0.557 nan 8.230 nan 0.000 0.420 130 I N 5.817 126.472 120.570 0.142 0.000 2.352 130 I HA 0.320 4.490 4.170 0.000 0.000 0.290 130 I C -0.528 175.690 176.117 0.168 0.000 1.036 130 I CA -0.502 60.878 61.300 0.134 0.000 1.336 130 I CB 1.302 39.395 38.000 0.157 0.000 1.407 130 I HN 0.273 nan 8.210 nan 0.000 0.497 131 V N 6.413 126.410 119.914 0.138 0.000 2.384 131 V HA 0.480 4.601 4.120 0.000 0.000 0.287 131 V C 0.452 176.730 176.094 0.308 0.000 1.020 131 V CA -0.789 61.573 62.300 0.104 0.000 0.850 131 V CB 1.503 33.322 31.823 -0.008 0.000 0.987 131 V HN 0.826 nan 8.190 nan 0.000 0.436 132 A N 8.495 131.510 122.820 0.324 0.000 2.409 132 A HA 0.628 4.948 4.320 0.000 0.000 0.267 132 A C -2.030 175.623 177.584 0.116 0.000 1.127 132 A CA -1.153 51.066 52.037 0.303 0.000 0.795 132 A CB -0.037 19.119 19.000 0.260 0.000 1.061 132 A HN 0.621 nan 8.150 nan 0.000 0.502 133 P HA 0.259 nan 4.420 nan 0.000 0.274 133 P C -2.760 174.551 177.300 0.018 0.000 1.237 133 P CA -1.473 61.663 63.100 0.061 0.000 0.793 133 P CB -0.243 31.509 31.700 0.087 0.000 0.977 134 P HA 0.180 nan 4.420 nan 0.000 0.266 134 P C -2.223 175.073 177.300 -0.007 0.000 1.195 134 P CA -0.693 62.405 63.100 -0.002 0.000 0.768 134 P CB -1.208 30.498 31.700 0.009 0.000 0.838 135 P HA 0.040 nan 4.420 nan 0.000 0.270 135 P C -0.273 177.016 177.300 -0.019 0.000 1.223 135 P CA -0.115 62.971 63.100 -0.022 0.000 0.785 135 P CB 0.327 32.012 31.700 -0.025 0.000 0.923 136 C N 1.150 120.436 119.300 -0.023 0.000 2.656 136 C HA 0.440 4.900 4.460 0.000 0.000 0.391 136 C C 0.930 175.910 174.990 -0.017 0.000 1.300 136 C CA -0.115 58.888 59.018 -0.025 0.000 2.302 136 C CB -0.223 27.499 27.740 -0.030 0.000 2.655 136 C HN 0.484 nan 8.230 nan 0.000 0.656 137 V N -0.677 119.230 119.914 -0.013 0.000 3.158 137 V HA 0.922 5.042 4.120 0.000 0.000 0.311 137 V C -0.016 176.074 176.094 -0.005 0.000 1.181 137 V CA -0.935 61.361 62.300 -0.007 0.000 1.054 137 V CB 1.118 32.940 31.823 -0.001 0.000 1.085 137 V HN 1.197 nan 8.190 nan 0.000 0.446 138 A N 0.868 123.686 122.820 -0.002 0.000 2.492 138 A HA 0.660 4.980 4.320 0.000 0.000 0.254 138 A C 0.807 178.393 177.584 0.004 0.000 1.091 138 A CA 0.576 52.612 52.037 -0.000 0.000 0.768 138 A CB -0.594 18.406 19.000 -0.000 0.000 1.028 138 A HN 1.946 nan 8.150 nan 0.000 0.498 139 G N 2.170 110.973 108.800 0.005 0.000 2.508 139 G HA2 0.443 4.403 3.960 0.000 0.000 0.278 139 G HA3 0.443 4.403 3.960 0.000 0.000 0.278 139 G C -1.337 173.570 174.900 0.012 0.000 1.389 139 G CA -0.695 44.412 45.100 0.012 0.000 1.050 139 G HN 0.453 nan 8.290 nan 0.000 0.522 140 P HA -0.051 nan 4.420 nan 0.000 0.215 140 P C 1.845 179.150 177.300 0.009 0.000 1.153 140 P CA 1.742 64.850 63.100 0.013 0.000 0.853 140 P CB -0.017 31.692 31.700 0.015 0.000 0.788 141 G N -2.177 106.628 108.800 0.009 0.000 2.744 141 G HA2 0.229 4.189 3.960 0.000 0.000 0.211 141 G HA3 0.229 4.189 3.960 0.000 0.000 0.211 141 G C 1.110 176.013 174.900 0.004 0.000 1.143 141 G CA 0.671 45.775 45.100 0.006 0.000 0.788 141 G HN 0.472 nan 8.290 nan 0.000 0.534 142 G N -1.399 107.403 108.800 0.004 0.000 2.255 142 G HA2 -0.138 3.822 3.960 0.000 0.000 0.196 142 G HA3 -0.138 3.822 3.960 0.000 0.000 0.196 142 G C -0.032 174.867 174.900 -0.000 0.000 0.998 142 G CA 0.159 45.260 45.100 0.001 0.000 0.656 142 G HN 0.397 nan 8.290 nan 0.000 0.490 143 E N 0.128 120.327 120.200 -0.001 0.000 2.446 143 E HA 0.566 4.916 4.350 0.000 0.000 0.276 143 E C -2.762 173.836 176.600 -0.003 0.000 0.969 143 E CA -1.606 54.792 56.400 -0.003 0.000 0.800 143 E CB 2.278 31.975 29.700 -0.005 0.000 1.341 143 E HN 0.059 nan 8.360 nan 0.000 0.460 144 P HA 0.164 nan 4.420 nan 0.000 0.272 144 P C -0.809 176.486 177.300 -0.008 0.000 1.240 144 P CA -0.236 62.857 63.100 -0.012 0.000 0.791 144 P CB 0.329 32.016 31.700 -0.022 0.000 0.978 145 A N 1.074 123.890 122.820 -0.007 0.000 2.466 145 A HA 0.428 4.748 4.320 0.000 0.000 0.238 145 A C 1.415 178.997 177.584 -0.004 0.000 1.074 145 A CA 0.616 52.655 52.037 0.004 0.000 0.774 145 A CB -1.469 17.545 19.000 0.023 0.000 1.015 145 A HN 0.898 nan 8.150 nan 0.000 0.498 146 G N -0.140 108.662 108.800 0.004 0.000 2.143 146 G HA2 0.164 4.124 3.960 0.000 0.000 0.248 146 G HA3 0.164 4.124 3.960 0.000 0.000 0.248 146 G C 1.636 176.531 174.900 -0.008 0.000 0.991 146 G CA 1.008 46.109 45.100 0.001 0.000 0.689 146 G HN 2.823 nan 8.290 nan 0.000 0.522 147 G N -1.290 107.505 108.800 -0.009 0.000 2.155 147 G HA2 -0.302 3.658 3.960 0.000 0.000 0.257 147 G HA3 -0.302 3.658 3.960 0.000 0.000 0.257 147 G C 0.517 175.409 174.900 -0.014 0.000 0.983 147 G CA 1.100 46.192 45.100 -0.013 0.000 0.676 147 G HN 1.057 nan 8.290 nan 0.000 0.528 148 R N 0.595 121.087 120.500 -0.013 0.000 2.643 148 R HA 0.351 4.691 4.340 0.000 0.000 0.270 148 R C -0.241 176.051 176.300 -0.014 0.000 1.061 148 R CA 0.064 56.156 56.100 -0.013 0.000 1.107 148 R CB 0.589 30.879 30.300 -0.017 0.000 0.999 148 R HN 0.310 nan 8.270 nan 0.000 0.460 149 D N 2.487 122.878 120.400 -0.014 0.000 2.256 149 D HA 0.104 4.744 4.640 0.000 0.000 0.240 149 D C 1.015 177.305 176.300 -0.017 0.000 1.062 149 D CA -0.356 53.636 54.000 -0.015 0.000 0.832 149 D CB 1.167 41.958 40.800 -0.014 0.000 1.135 149 D HN 0.416 nan 8.370 nan 0.000 0.484 150 I N 2.990 123.550 120.570 -0.017 0.000 2.179 150 I HA -0.232 3.938 4.170 0.000 0.000 0.242 150 I C 2.418 178.522 176.117 -0.021 0.000 1.088 150 I CA 0.943 62.232 61.300 -0.018 0.000 1.357 150 I CB -0.129 37.862 38.000 -0.015 0.000 1.051 150 I HN 0.598 nan 8.210 nan 0.000 0.409 151 E N 0.548 120.736 120.200 -0.019 0.000 2.097 151 E HA -0.294 4.057 4.350 0.000 0.000 0.196 151 E C 2.208 178.793 176.600 -0.025 0.000 1.000 151 E CA 1.358 57.746 56.400 -0.021 0.000 0.804 151 E CB 0.100 29.790 29.700 -0.017 0.000 0.740 151 E HN 0.420 nan 8.360 nan 0.000 0.454 152 Q N 0.608 120.394 119.800 -0.024 0.000 2.083 152 Q HA -0.053 4.287 4.340 0.000 0.000 0.198 152 Q C 1.648 177.624 176.000 -0.039 0.000 0.969 152 Q CA 0.991 56.778 55.803 -0.026 0.000 0.838 152 Q CB -0.412 28.315 28.738 -0.018 0.000 0.900 152 Q HN 0.297 nan 8.270 nan 0.000 0.436 156 L N 0.854 121.942 121.223 -0.225 0.000 2.046 156 L HA -0.068 4.272 4.340 0.000 0.000 0.208 156 L C 2.605 179.201 176.870 -0.456 0.000 1.077 156 L CA 1.910 56.443 54.840 -0.512 0.000 0.747 156 L CB -0.524 41.152 42.059 -0.639 0.000 0.896 156 L HN 0.258 nan 8.230 nan 0.000 0.432 157 A N 0.827 123.539 122.820 -0.179 0.000 1.851 157 A HA -0.122 4.198 4.320 0.000 0.000 0.216 157 A C 0.033 177.526 177.584 -0.152 0.000 1.195 157 A CA 1.799 53.847 52.037 0.019 0.000 0.622 157 A CB -1.926 17.139 19.000 0.109 0.000 0.831 157 A HN 0.288 nan 8.150 nan 0.000 0.444 158 P HA -0.127 nan 4.420 nan 0.000 0.216 158 P C 1.537 178.741 177.300 -0.159 0.000 1.150 158 P CA 0.991 63.995 63.100 -0.160 0.000 0.837 158 P CB -0.215 31.429 31.700 -0.093 0.000 0.786 159 L N -2.388 118.773 121.223 -0.105 0.000 2.056 159 L HA -0.156 4.184 4.340 0.000 0.000 0.207 159 L C 2.821 179.744 176.870 0.090 0.000 1.078 159 L CA 1.379 56.212 54.840 -0.011 0.000 0.749 159 L CB -1.075 40.999 42.059 0.025 0.000 0.901 159 L HN -0.083 nan 8.230 nan 0.000 0.433 160 Y N -0.035 120.194 120.300 -0.119 0.000 2.242 160 Y HA -0.151 4.399 4.550 0.000 0.000 0.291 160 Y C 2.765 178.447 175.900 -0.363 0.000 1.137 160 Y CA 0.752 58.801 58.100 -0.085 0.000 1.181 160 Y CB -0.736 37.830 38.460 0.176 0.000 0.989 160 Y HN 0.118 nan 8.280 nan 0.000 0.527 161 R N 0.771 120.817 120.500 -0.758 0.000 2.083 161 R HA -0.188 4.152 4.340 0.000 0.000 0.237 161 R C 2.070 178.181 176.300 -0.315 0.000 1.137 161 R CA 1.831 57.371 56.100 -0.933 0.000 0.951 161 R CB -0.036 29.680 30.300 -0.975 0.000 0.851 161 R HN 0.258 nan 8.270 nan 0.000 0.434 162 K N 0.216 120.497 120.400 -0.198 0.000 2.057 162 K HA -0.161 4.159 4.320 0.000 0.000 0.207 162 K C 2.049 178.622 176.600 -0.045 0.000 1.049 162 K CA 1.179 57.411 56.287 -0.092 0.000 0.931 162 K CB -0.252 32.210 32.500 -0.062 0.000 0.714 162 K HN 0.092 nan 8.250 nan 0.000 0.440 163 L N 1.175 122.390 121.223 -0.014 0.000 2.017 163 L HA -0.132 4.208 4.340 0.000 0.000 0.208 163 L C 2.196 179.082 176.870 0.027 0.000 1.073 163 L CA 1.883 56.736 54.840 0.021 0.000 0.745 163 L CB -0.747 41.343 42.059 0.052 0.000 0.894 163 L HN 0.135 nan 8.230 nan 0.000 0.432 164 A N -0.446 122.399 122.820 0.040 0.000 1.902 164 A HA -0.112 4.208 4.320 0.000 0.000 0.217 164 A C 2.458 180.048 177.584 0.010 0.000 1.181 164 A CA 1.946 54.037 52.037 0.090 0.000 0.623 164 A CB -1.231 17.884 19.000 0.191 0.000 0.818 164 A HN 0.598 nan 8.150 nan 0.000 0.443 165 A N -0.504 122.305 122.820 -0.020 0.000 1.902 165 A HA -0.195 4.125 4.320 0.000 0.000 0.217 165 A C 2.055 179.604 177.584 -0.059 0.000 1.181 165 A CA 1.795 53.805 52.037 -0.044 0.000 0.623 165 A CB -0.575 18.400 19.000 -0.041 0.000 0.818 165 A HN 0.663 nan 8.150 nan 0.000 0.443 166 E N -0.181 119.992 120.200 -0.045 0.000 2.058 166 E HA -0.169 4.181 4.350 0.000 0.000 0.194 166 E C 1.696 178.253 176.600 -0.072 0.000 0.997 166 E CA 1.322 57.695 56.400 -0.044 0.000 0.801 166 E CB -0.172 29.515 29.700 -0.022 0.000 0.746 166 E HN 0.637 nan 8.360 nan 0.000 0.450 167 L N -0.789 120.381 121.223 -0.089 0.000 2.558 167 L HA 0.166 4.506 4.340 0.000 0.000 0.225 167 L C 1.299 177.905 176.870 -0.439 0.000 1.128 167 L CA 0.412 55.147 54.840 -0.175 0.000 0.868 167 L CB 0.195 42.233 42.059 -0.036 0.000 1.006 167 L HN 0.393 nan 8.230 nan 0.000 0.454 168 G N 0.021 108.617 108.800 -0.341 0.000 2.182 168 G HA2 -0.204 3.756 3.960 0.000 0.000 0.248 168 G HA3 -0.204 3.756 3.960 0.000 0.000 0.248 168 G C 0.037 174.653 174.900 -0.474 0.000 1.042 168 G CA -0.180 44.706 45.100 -0.356 0.000 0.775 168 G HN 0.387 nan 8.290 nan 0.000 0.501 169 H N -0.928 118.080 119.070 -0.104 0.000 2.858 169 H HA 0.641 5.197 4.556 0.000 0.000 0.318 169 H C 0.181 175.384 175.328 -0.209 0.000 1.419 169 H CA -0.485 55.487 56.048 -0.126 0.000 1.373 169 H CB 0.856 30.627 29.762 0.015 0.000 1.915 169 H HN 0.411 nan 8.280 nan 0.000 0.704 170 H N -0.733 118.486 119.070 0.248 0.000 2.483 170 H HA 0.322 4.878 4.556 0.000 0.000 0.338 170 H C -0.890 174.601 175.328 0.273 0.000 1.152 170 H CA -0.426 55.745 56.048 0.206 0.000 1.264 170 H CB 1.201 31.045 29.762 0.137 0.000 1.510 170 H HN 0.285 nan 8.280 nan 0.000 0.530 171 F N 2.397 122.489 119.950 0.238 0.000 2.565 171 F HA 0.508 5.035 4.527 0.000 0.000 0.313 171 F C -1.997 173.959 175.800 0.260 0.000 1.091 171 F CA -1.400 56.724 58.000 0.208 0.000 0.915 171 F CB 1.223 40.311 39.000 0.147 0.000 1.208 171 F HN 0.468 nan 8.300 nan 0.000 0.453 172 F N 4.958 124.253 119.950 -1.091 0.000 2.574 172 F HA 0.338 4.865 4.527 0.000 0.000 0.313 172 F C -1.418 173.688 175.800 -1.158 0.000 1.130 172 F CA -0.679 56.789 58.000 -0.886 0.000 0.936 172 F CB 1.164 39.912 39.000 -0.419 0.000 1.219 172 F HN 0.473 nan 8.300 nan 0.000 0.445 173 D N 4.697 124.354 120.400 -1.240 0.000 2.428 173 D HA 0.406 5.046 4.640 0.000 0.000 0.221 173 D C 0.693 176.647 176.300 -0.576 0.000 1.123 173 D CA 0.207 53.831 54.000 -0.627 0.000 0.869 173 D CB 1.700 42.375 40.800 -0.208 0.000 1.032 173 D HN 0.676 nan 8.370 nan 0.000 0.506 174 A N 3.143 125.830 122.820 -0.223 0.000 2.015 174 A HA 0.038 4.358 4.320 0.000 0.000 0.219 174 A C 2.032 179.562 177.584 -0.090 0.000 1.163 174 A CA 1.340 53.339 52.037 -0.063 0.000 0.646 174 A CB -0.519 18.476 19.000 -0.009 0.000 0.806 174 A HN 0.613 nan 8.150 nan 0.000 0.448 175 G N 0.149 108.894 108.800 -0.091 0.000 2.470 175 G HA2 -0.155 3.805 3.960 0.000 0.000 0.220 175 G HA3 -0.155 3.805 3.960 0.000 0.000 0.220 175 G C 1.750 176.601 174.900 -0.081 0.000 1.121 175 G CA 1.426 46.488 45.100 -0.063 0.000 0.766 175 G HN 0.842 nan 8.290 nan 0.000 0.553 176 S N -0.324 115.289 115.700 -0.144 0.000 2.555 176 S HA 0.090 4.561 4.470 0.000 0.000 0.230 176 S C 1.872 176.401 174.600 -0.117 0.000 0.978 176 S CA 0.961 59.076 58.200 -0.141 0.000 0.934 176 S CB 0.270 63.346 63.200 -0.206 0.000 0.766 176 S HN 0.106 nan 8.310 nan 0.000 0.533 177 V N 0.295 120.148 119.914 -0.101 0.000 2.788 177 V HA 0.586 4.706 4.120 0.000 0.000 0.241 177 V C 1.052 177.140 176.094 -0.011 0.000 1.083 177 V CA 0.773 63.052 62.300 -0.035 0.000 1.103 177 V CB -0.226 31.610 31.823 0.023 0.000 0.800 177 V HN 0.712 nan 8.190 nan 0.000 0.476 178 A N -0.904 121.910 122.820 -0.009 0.000 2.594 178 A HA 0.811 5.131 4.320 0.000 0.000 0.291 178 A C -0.794 176.792 177.584 0.003 0.000 1.105 178 A CA -0.350 51.690 52.037 0.005 0.000 0.694 178 A CB 1.871 20.884 19.000 0.021 0.000 1.291 178 A HN 0.088 nan 8.150 nan 0.000 0.410 179 S N -0.225 115.482 115.700 0.011 0.000 2.566 179 S HA 0.729 5.199 4.470 0.000 0.000 0.298 179 S C 0.292 174.907 174.600 0.025 0.000 1.083 179 S CA 0.025 58.231 58.200 0.010 0.000 0.978 179 S CB 1.692 64.896 63.200 0.006 0.000 1.073 179 S HN 1.694 nan 8.310 nan 0.000 0.491 180 A N 1.902 124.735 122.820 0.022 0.000 2.555 180 A HA 0.363 4.683 4.320 0.000 0.000 0.233 180 A C 0.630 178.236 177.584 0.036 0.000 1.060 180 A CA 0.039 52.095 52.037 0.031 0.000 0.759 180 A CB -0.048 18.957 19.000 0.008 0.000 0.995 180 A HN 0.691 nan 8.150 nan 0.000 0.506 181 S N 2.132 117.866 115.700 0.057 0.000 2.528 181 S HA 0.391 4.861 4.470 0.000 0.000 0.277 181 S C -1.353 173.273 174.600 0.043 0.000 1.297 181 S CA -1.194 57.041 58.200 0.057 0.000 1.052 181 S CB 0.542 63.794 63.200 0.088 0.000 0.917 181 S HN 0.520 nan 8.310 nan 0.000 0.492 182 P HA 0.006 nan 4.420 nan 0.000 0.242 182 P C 1.346 178.665 177.300 0.032 0.000 1.197 182 P CA 0.290 63.405 63.100 0.026 0.000 0.765 182 P CB -0.078 31.634 31.700 0.019 0.000 0.936 183 V N 1.782 121.723 119.914 0.045 0.000 2.392 183 V HA -0.188 3.932 4.120 0.000 0.000 0.249 183 V C 1.768 177.896 176.094 0.057 0.000 1.059 183 V CA 2.563 64.893 62.300 0.050 0.000 1.051 183 V CB -0.915 30.944 31.823 0.060 0.000 0.658 183 V HN 0.324 nan 8.190 nan 0.000 0.455 184 D N -2.784 117.657 120.400 0.068 0.000 2.516 184 D HA 0.224 4.864 4.640 0.000 0.000 0.241 184 D C 1.367 177.685 176.300 0.029 0.000 1.246 184 D CA 0.736 54.774 54.000 0.063 0.000 0.808 184 D CB 0.415 41.284 40.800 0.114 0.000 1.147 184 D HN 0.391 nan 8.370 nan 0.000 0.527 185 G N -0.216 108.596 108.800 0.020 0.000 2.179 185 G HA2 -0.312 3.648 3.960 0.000 0.000 0.260 185 G HA3 -0.312 3.648 3.960 0.000 0.000 0.260 185 G C 0.821 175.701 174.900 -0.033 0.000 0.977 185 G CA 0.651 45.749 45.100 -0.003 0.000 0.641 185 G HN 0.450 nan 8.290 nan 0.000 0.533 186 V N -0.881 118.992 119.914 -0.068 0.000 3.177 186 V HA 0.285 4.405 4.120 0.000 0.000 0.219 186 V C 1.204 177.165 176.094 -0.220 0.000 1.344 186 V CA 1.047 63.233 62.300 -0.189 0.000 1.324 186 V CB -0.075 31.538 31.823 -0.349 0.000 1.165 186 V HN 0.457 nan 8.190 nan 0.000 0.510 187 H N -0.226 118.886 119.070 0.070 0.000 2.534 187 H HA 0.642 5.198 4.556 0.000 0.000 0.364 187 H C -0.534 174.859 175.328 0.109 0.000 1.328 187 H CA -0.227 55.879 56.048 0.097 0.000 1.415 187 H CB 0.640 30.458 29.762 0.094 0.000 1.573 187 H HN 0.106 nan 8.280 nan 0.000 0.601 188 L N 1.755 123.160 121.223 0.303 0.000 2.341 188 L HA 0.253 4.593 4.340 0.000 0.000 0.278 188 L C -0.303 176.737 176.870 0.284 0.000 1.005 188 L CA -1.111 53.866 54.840 0.229 0.000 0.818 188 L CB 1.481 43.667 42.059 0.211 0.000 1.259 188 L HN 0.763 nan 8.230 nan 0.000 0.418 189 D N 1.939 122.437 120.400 0.163 0.000 2.393 189 D HA 0.185 4.825 4.640 0.000 0.000 0.246 189 D C 0.987 177.196 176.300 -0.151 0.000 1.275 189 D CA -0.109 53.954 54.000 0.105 0.000 0.979 189 D CB 0.918 41.743 40.800 0.042 0.000 1.101 189 D HN 0.503 nan 8.370 nan 0.000 0.505 190 A N -0.096 122.450 122.820 -0.457 0.000 1.969 190 A HA -0.102 4.218 4.320 0.000 0.000 0.218 190 A C 2.103 179.498 177.584 -0.315 0.000 1.169 190 A CA 1.986 53.561 52.037 -0.770 0.000 0.635 190 A CB -1.094 17.399 19.000 -0.845 0.000 0.810 190 A HN 0.618 nan 8.150 nan 0.000 0.445 191 S N -0.167 115.421 115.700 -0.188 0.000 2.395 191 S HA 0.187 4.657 4.470 0.000 0.000 0.225 191 S C 2.126 176.724 174.600 -0.004 0.000 1.027 191 S CA 1.041 59.210 58.200 -0.051 0.000 0.965 191 S CB -0.586 62.588 63.200 -0.043 0.000 0.812 191 S HN 0.802 nan 8.310 nan 0.000 0.482 192 A N 2.069 124.885 122.820 -0.007 0.000 1.908 192 A HA -0.051 4.269 4.320 0.000 0.000 0.218 192 A C 2.414 180.030 177.584 0.053 0.000 1.181 192 A CA 2.240 54.293 52.037 0.027 0.000 0.627 192 A CB -1.797 17.226 19.000 0.039 0.000 0.818 192 A HN 0.583 nan 8.150 nan 0.000 0.445 193 T N 0.431 115.019 114.554 0.058 0.000 2.684 193 T HA -0.070 4.280 4.350 0.000 0.000 0.267 193 T C 2.217 177.006 174.700 0.147 0.000 1.036 193 T CA 1.796 63.975 62.100 0.132 0.000 1.148 193 T CB -0.527 68.417 68.868 0.127 0.000 0.863 193 T HN 0.619 nan 8.240 nan 0.000 0.436 194 A N 1.450 124.334 122.820 0.107 0.000 1.933 194 A HA 0.190 4.510 4.320 0.000 0.000 0.218 194 A C 2.667 180.300 177.584 0.082 0.000 1.175 194 A CA 1.767 53.869 52.037 0.108 0.000 0.628 194 A CB -1.111 17.972 19.000 0.138 0.000 0.814 194 A HN 0.512 nan 8.150 nan 0.000 0.444 195 A N -0.087 122.773 122.820 0.067 0.000 1.940 195 A HA -0.113 4.207 4.320 0.000 0.000 0.219 195 A C 2.098 179.714 177.584 0.052 0.000 1.176 195 A CA 1.608 53.675 52.037 0.051 0.000 0.631 195 A CB -0.582 18.442 19.000 0.040 0.000 0.814 195 A HN 0.517 nan 8.150 nan 0.000 0.446 196 I N -0.570 120.030 120.570 0.050 0.000 2.202 196 I HA -0.154 4.016 4.170 0.000 0.000 0.242 196 I C 2.733 178.822 176.117 -0.047 0.000 1.091 196 I CA 1.049 62.349 61.300 -0.002 0.000 1.368 196 I CB -0.625 37.323 38.000 -0.087 0.000 1.058 196 I HN 0.382 nan 8.210 nan 0.000 0.410 197 G N 0.689 109.540 108.800 0.086 0.000 2.440 197 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 197 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 197 G C 1.821 176.737 174.900 0.027 0.000 1.154 197 G CA 0.528 45.710 45.100 0.137 0.000 0.767 197 G HN 0.262 nan 8.290 nan 0.000 0.552 198 R N 0.402 120.916 120.500 0.023 0.000 2.073 198 R HA -0.018 4.322 4.340 0.000 0.000 0.234 198 R C 3.034 179.328 176.300 -0.009 0.000 1.134 198 R CA 1.254 57.357 56.100 0.005 0.000 0.952 198 R CB -0.451 29.858 30.300 0.015 0.000 0.850 198 R HN 0.359 nan 8.270 nan 0.000 0.433 199 A N 1.002 123.829 122.820 0.012 0.000 2.015 199 A HA -0.086 4.234 4.320 0.000 0.000 0.219 199 A C 2.128 179.666 177.584 -0.076 0.000 1.163 199 A CA 0.983 53.060 52.037 0.066 0.000 0.646 199 A CB -0.396 18.742 19.000 0.229 0.000 0.806 199 A HN 0.191 nan 8.150 nan 0.000 0.448 200 L N -0.924 120.119 121.223 -0.300 0.000 2.275 200 L HA -0.148 4.193 4.340 0.000 0.000 0.215 200 L C 2.998 179.702 176.870 -0.276 0.000 1.119 200 L CA 0.631 55.136 54.840 -0.559 0.000 0.790 200 L CB -0.435 41.284 42.059 -0.566 0.000 0.919 200 L HN 0.455 nan 8.230 nan 0.000 0.443 201 A N 0.338 123.075 122.820 -0.138 0.000 1.883 201 A HA -0.255 4.065 4.320 0.000 0.000 0.217 201 A C 2.554 180.092 177.584 -0.078 0.000 1.186 201 A CA 1.970 53.956 52.037 -0.086 0.000 0.624 201 A CB -0.751 18.220 19.000 -0.049 0.000 0.822 201 A HN 0.405 nan 8.150 nan 0.000 0.444 202 A N 0.187 122.974 122.820 -0.056 0.000 1.851 202 A HA -0.077 4.243 4.320 0.000 0.000 0.216 202 A C 0.493 178.053 177.584 -0.040 0.000 1.195 202 A CA 1.883 53.902 52.037 -0.029 0.000 0.622 202 A CB -1.720 17.282 19.000 0.005 0.000 0.831 202 A HN 0.507 nan 8.150 nan 0.000 0.444 203 P HA -0.084 nan 4.420 nan 0.000 0.217 203 P C 1.626 178.853 177.300 -0.121 0.000 1.150 203 P CA 1.415 64.482 63.100 -0.056 0.000 0.832 203 P CB -0.270 31.418 31.700 -0.021 0.000 0.787 204 V N 0.740 120.565 119.914 -0.148 0.000 2.343 204 V HA -0.203 3.917 4.120 0.000 0.000 0.247 204 V C 2.971 179.003 176.094 -0.103 0.000 1.051 204 V CA 1.872 64.089 62.300 -0.138 0.000 1.036 204 V CB -1.144 30.604 31.823 -0.125 0.000 0.654 204 V HN 0.058 nan 8.190 nan 0.000 0.451 205 R N -0.099 120.354 120.500 -0.080 0.000 2.091 205 R HA -0.250 4.090 4.340 0.000 0.000 0.238 205 R C 2.099 178.366 176.300 -0.055 0.000 1.136 205 R CA 2.349 58.414 56.100 -0.058 0.000 0.959 205 R CB -0.355 29.919 30.300 -0.043 0.000 0.856 205 R HN 0.625 nan 8.270 nan 0.000 0.437 206 D N -0.318 120.047 120.400 -0.058 0.000 2.117 206 D HA -0.090 4.550 4.640 0.000 0.000 0.198 206 D C 1.838 178.093 176.300 -0.075 0.000 0.982 206 D CA 1.129 55.100 54.000 -0.047 0.000 0.828 206 D CB 0.079 40.861 40.800 -0.030 0.000 0.967 206 D HN 0.234 nan 8.370 nan 0.000 0.464 207 I N 0.317 120.798 120.570 -0.149 0.000 2.179 207 I HA -0.178 3.992 4.170 0.000 0.000 0.242 207 I C 1.214 177.267 176.117 -0.108 0.000 1.088 207 I CA 0.361 61.527 61.300 -0.224 0.000 1.357 207 I CB -0.213 37.542 38.000 -0.408 0.000 1.051 207 I HN 0.053 nan 8.210 nan 0.000 0.409 208 L N 0.000 121.171 121.223 -0.086 0.000 2.949 208 L HA 0.000 4.340 4.340 0.000 0.000 0.249 208 L CA 0.000 54.808 54.840 -0.054 0.000 0.813 208 L CB 0.000 42.027 42.059 -0.053 0.000 0.961 208 L HN 0.000 nan 8.230 nan 0.000 0.502