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 2i2u_1_C DATA FIRST_RESID 1 DATA SEQUENCE GQKVHPNGIR LGIVKPWNST WFANTKEFAD NLDSDFKVRQ YLTKELAKAS DATA SEQUENCE VSRIVIERPA KSIRVTIHTA RPGIVIGKKG EDVEKLRKVV ADIAGVPAQI DATA SEQUENCE NIAEVRKPEL DAKLVADSIT SQLERRVMFR RAMKRAVQNA MRLGAKGIKV DATA SEQUENCE EVSGRLGGAE IARTEWYREG RVPLHTLRAD IDYNTSEAHT TYGVIGVKVW DATA SEQUENCE IFKGEI 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 Q N 0.324 120.124 119.800 0.000 0.000 3.207 2 Q HA 0.837 5.177 4.340 0.000 0.000 0.224 2 Q C -0.291 175.711 176.000 0.004 0.000 1.062 2 Q CA -0.799 55.003 55.803 -0.001 0.000 0.789 2 Q CB 0.610 29.347 28.738 -0.002 0.000 2.631 2 Q HN -0.011 nan 8.270 nan 0.000 0.409 3 K N -1.499 118.895 120.400 -0.011 0.000 3.761 3 K HA -0.044 4.276 4.320 0.000 0.000 0.608 3 K C -1.161 175.435 176.600 -0.007 0.000 2.573 3 K CA 0.426 56.704 56.287 -0.015 0.000 1.978 3 K CB -1.635 30.896 32.500 0.052 0.000 2.706 3 K HN 0.574 nan 8.250 nan 0.000 0.171 4 V N 0.901 120.806 119.914 -0.014 0.000 3.147 4 V HA 0.303 4.423 4.120 0.000 0.000 0.306 4 V C -0.275 175.867 176.094 0.080 0.000 1.209 4 V CA -0.836 61.477 62.300 0.021 0.000 1.023 4 V CB 1.931 33.742 31.823 -0.021 0.000 1.059 4 V HN 0.741 nan 8.190 nan 0.000 0.435 5 H N 6.079 125.141 119.070 -0.013 0.000 3.243 5 H HA 0.016 4.572 4.556 0.000 0.000 0.267 5 H C -1.527 173.803 175.328 0.004 0.000 0.875 5 H CA -0.022 56.042 56.048 0.027 0.000 1.413 5 H CB 1.162 30.943 29.762 0.031 0.000 1.459 5 H HN 0.533 nan 8.280 nan 0.000 0.536 6 P HA -0.111 nan 4.420 nan 0.000 0.239 6 P C 0.535 177.839 177.300 0.005 0.000 1.184 6 P CA 1.109 64.197 63.100 -0.020 0.000 0.760 6 P CB 0.190 31.908 31.700 0.029 0.000 0.884 7 N N -1.019 117.694 118.700 0.022 0.000 2.503 7 N HA 0.039 4.779 4.740 0.000 0.000 0.210 7 N C 1.949 177.445 175.510 -0.022 0.000 1.077 7 N CA 0.426 53.478 53.050 0.004 0.000 0.855 7 N CB -0.977 37.514 38.487 0.007 0.000 1.323 7 N HN -0.145 nan 8.380 nan 0.000 0.452 8 G N -0.121 108.721 108.800 0.070 0.000 2.848 8 G HA2 0.003 3.963 3.960 0.000 0.000 0.208 8 G HA3 0.003 3.963 3.960 0.000 0.000 0.208 8 G C 0.976 175.842 174.900 -0.057 0.000 1.152 8 G CA 0.360 45.462 45.100 0.004 0.000 0.789 8 G HN 0.372 nan 8.290 nan 0.000 0.531 9 I N -0.690 119.858 120.570 -0.037 0.000 4.057 9 I HA 0.324 4.494 4.170 0.000 0.000 0.334 9 I C 1.400 177.481 176.117 -0.060 0.000 1.308 9 I CA -0.180 61.090 61.300 -0.051 0.000 1.125 9 I CB 0.252 38.222 38.000 -0.051 0.000 1.034 9 I HN -0.119 nan 8.210 nan 0.000 0.401 10 R N -0.118 120.339 120.500 -0.073 0.000 2.432 10 R HA 0.319 4.659 4.340 0.000 0.000 0.260 10 R C 1.646 177.900 176.300 -0.077 0.000 0.935 10 R CA -0.040 56.029 56.100 -0.053 0.000 1.080 10 R CB -0.447 29.833 30.300 -0.034 0.000 1.155 10 R HN 0.324 nan 8.270 nan 0.000 0.531 11 L N 0.188 121.294 121.223 -0.195 0.000 1.980 11 L HA -0.208 4.132 4.340 0.000 0.000 0.232 11 L C 1.980 178.869 176.870 0.032 0.000 1.092 11 L CA 2.098 56.681 54.840 -0.429 0.000 0.808 11 L CB -0.966 40.709 42.059 -0.640 0.000 0.908 11 L HN 0.297 nan 8.230 nan 0.000 0.442 12 G N 0.279 109.185 108.800 0.176 0.000 3.186 12 G HA2 0.233 4.193 3.960 0.000 0.000 0.214 12 G HA3 0.233 4.193 3.960 0.000 0.000 0.214 12 G C 0.303 175.298 174.900 0.158 0.000 1.222 12 G CA 0.001 45.260 45.100 0.265 0.000 0.921 12 G HN 0.468 nan 8.290 nan 0.000 0.504 13 I N -3.309 117.334 120.570 0.122 0.000 2.702 13 I HA 0.218 4.388 4.170 0.000 0.000 0.287 13 I C 0.598 176.758 176.117 0.072 0.000 1.342 13 I CA -1.313 60.038 61.300 0.085 0.000 1.063 13 I CB 1.410 39.442 38.000 0.053 0.000 1.331 13 I HN 0.186 nan 8.210 nan 0.000 0.427 14 V N 1.007 120.969 119.914 0.081 0.000 3.669 14 V HA -0.282 3.838 4.120 0.000 0.000 0.202 14 V C -0.383 175.755 176.094 0.074 0.000 0.483 14 V CA 2.035 64.379 62.300 0.074 0.000 1.003 14 V CB -1.979 29.882 31.823 0.064 0.000 1.111 14 V HN 1.168 nan 8.190 nan 0.000 1.168 15 K N 1.379 121.834 120.400 0.092 0.000 2.619 15 K HA 0.668 4.988 4.320 0.000 0.000 0.251 15 K C -2.520 174.166 176.600 0.142 0.000 0.987 15 K CA -1.293 55.036 56.287 0.071 0.000 0.844 15 K CB 2.526 35.023 32.500 -0.005 0.000 1.237 15 K HN 0.337 nan 8.250 nan 0.000 0.447 16 P HA 0.187 nan 4.420 nan 0.000 0.289 16 P C -0.120 177.432 177.300 0.419 0.000 1.299 16 P CA -0.494 62.850 63.100 0.407 0.000 0.766 16 P CB 0.820 32.678 31.700 0.263 0.000 1.226 17 W N -0.522 120.810 121.300 0.053 0.000 1.945 17 W HA 0.118 4.778 4.660 -0.000 0.000 0.606 17 W C 1.025 177.593 176.519 0.081 0.000 1.803 17 W CA -0.163 57.215 57.345 0.054 0.000 1.990 17 W CB 0.142 29.615 29.460 0.022 0.000 2.848 17 W HN 0.318 nan 8.180 nan 0.000 0.771 18 N N -1.285 117.632 118.700 0.362 0.000 2.028 18 N HA 0.044 4.784 4.740 0.000 0.000 0.230 18 N C -1.236 174.461 175.510 0.311 0.000 1.354 18 N CA 0.112 53.330 53.050 0.280 0.000 0.855 18 N CB 1.039 39.661 38.487 0.225 0.000 1.111 18 N HN -0.055 nan 8.380 nan 0.000 0.480 19 S N -0.102 115.766 115.700 0.280 0.000 2.417 19 S HA 0.146 4.616 4.470 0.000 0.000 0.189 19 S C -1.165 173.218 174.600 -0.361 0.000 1.005 19 S CA -0.645 57.717 58.200 0.269 0.000 1.116 19 S CB 1.120 64.620 63.200 0.499 0.000 1.343 19 S HN 0.087 nan 8.310 nan 0.000 0.406 20 T N 3.547 117.989 114.554 -0.186 0.000 2.753 20 T HA 0.633 4.983 4.350 0.000 0.000 0.297 20 T C -0.183 174.437 174.700 -0.134 0.000 0.981 20 T CA -0.209 61.684 62.100 -0.346 0.000 0.956 20 T CB 0.080 68.818 68.868 -0.217 0.000 0.936 20 T HN 0.655 nan 8.240 nan 0.000 0.463 21 W N 3.852 125.151 121.300 -0.002 0.000 4.460 21 W HA 0.605 5.265 4.660 -0.000 0.000 0.563 21 W C -0.937 175.631 176.519 0.083 0.000 3.422 21 W CA -0.916 56.437 57.345 0.013 0.000 1.131 21 W CB 0.030 29.484 29.460 -0.010 0.000 2.141 21 W HN 0.557 nan 8.180 nan 0.000 0.369 22 F N 0.163 120.231 119.950 0.196 0.000 3.024 22 F HA 0.449 4.976 4.527 0.000 0.000 0.313 22 F C -0.142 175.665 175.800 0.012 0.000 0.981 22 F CA -0.046 57.942 58.000 -0.020 0.000 1.274 22 F CB -0.035 38.946 39.000 -0.032 0.000 1.542 22 F HN 0.341 nan 8.300 nan 0.000 0.777 23 A N 4.123 126.683 122.820 -0.433 0.000 2.085 23 A HA 0.265 4.585 4.320 0.000 0.000 0.208 23 A C 0.726 178.067 177.584 -0.404 0.000 1.191 23 A CA 0.751 52.640 52.037 -0.246 0.000 0.799 23 A CB -0.221 18.722 19.000 -0.095 0.000 0.877 23 A HN 1.235 nan 8.150 nan 0.000 0.473 24 N N -0.606 117.572 118.700 -0.870 0.000 2.590 24 N HA -0.173 4.567 4.740 0.000 0.000 0.273 24 N C 0.467 175.872 175.510 -0.175 0.000 1.210 24 N CA 1.087 53.759 53.050 -0.630 0.000 0.676 24 N CB -1.785 36.504 38.487 -0.330 0.000 0.881 24 N HN 0.524 nan 8.380 nan 0.000 0.550 25 T N 0.812 115.355 114.554 -0.019 0.000 13.218 25 T HA -0.434 3.916 4.350 0.000 0.000 0.419 25 T C 1.284 176.057 174.700 0.121 0.000 1.441 25 T CA 2.049 64.237 62.100 0.147 0.000 2.361 25 T CB -1.059 67.857 68.868 0.080 0.000 2.810 25 T HN 0.644 nan 8.240 nan 0.000 0.629 26 K N 1.589 122.025 120.400 0.060 0.000 2.242 26 K HA -0.197 4.123 4.320 0.000 0.000 0.206 26 K C 2.228 178.864 176.600 0.060 0.000 1.045 26 K CA 2.052 58.370 56.287 0.053 0.000 0.930 26 K CB -0.197 32.325 32.500 0.036 0.000 0.726 26 K HN 0.636 nan 8.250 nan 0.000 0.462 27 E N -1.050 119.186 120.200 0.060 0.000 2.434 27 E HA 0.067 4.417 4.350 0.000 0.000 0.207 27 E C 1.348 178.036 176.600 0.147 0.000 0.929 27 E CA -0.310 56.129 56.400 0.065 0.000 1.001 27 E CB 0.074 29.786 29.700 0.020 0.000 1.016 27 E HN 0.177 nan 8.360 nan 0.000 0.502 28 F N 2.230 122.177 119.950 -0.005 0.000 2.054 28 F HA -0.425 4.102 4.527 0.000 0.000 0.294 28 F C 2.421 178.265 175.800 0.073 0.000 1.126 28 F CA 1.675 59.692 58.000 0.028 0.000 1.226 28 F CB -0.097 38.891 39.000 -0.020 0.000 0.947 28 F HN 0.086 nan 8.300 nan 0.000 0.509 29 A N 0.231 123.232 122.820 0.301 0.000 1.869 29 A HA -0.348 3.972 4.320 0.000 0.000 0.218 29 A C 1.584 179.261 177.584 0.156 0.000 1.203 29 A CA 2.570 54.706 52.037 0.164 0.000 0.638 29 A CB -1.434 17.616 19.000 0.083 0.000 0.831 29 A HN 0.635 nan 8.150 nan 0.000 0.450 30 D N 0.001 120.471 120.400 0.117 0.000 2.108 30 D HA -0.189 4.451 4.640 0.000 0.000 0.190 30 D C 1.635 177.952 176.300 0.029 0.000 0.995 30 D CA 1.542 55.579 54.000 0.062 0.000 0.834 30 D CB -0.505 40.318 40.800 0.039 0.000 0.967 30 D HN 0.411 nan 8.370 nan 0.000 0.446 31 N N -0.146 118.580 118.700 0.044 0.000 2.247 31 N HA -0.120 4.620 4.740 0.000 0.000 0.189 31 N C 1.652 177.125 175.510 -0.062 0.000 1.009 31 N CA 0.520 53.532 53.050 -0.063 0.000 0.872 31 N CB -0.259 38.245 38.487 0.028 0.000 0.980 31 N HN 0.231 nan 8.380 nan 0.000 0.436 32 L N 0.114 121.415 121.223 0.131 0.000 1.950 32 L HA -0.166 4.174 4.340 0.000 0.000 0.210 32 L C 1.953 178.363 176.870 -0.768 0.000 1.079 32 L CA 1.459 56.220 54.840 -0.132 0.000 0.754 32 L CB -0.581 41.634 42.059 0.260 0.000 0.889 32 L HN 0.049 nan 8.230 nan 0.000 0.433 33 D N -0.424 119.911 120.400 -0.107 0.000 2.116 33 D HA -0.213 4.427 4.640 0.000 0.000 0.193 33 D C 2.309 178.593 176.300 -0.027 0.000 0.998 33 D CA 1.735 55.808 54.000 0.122 0.000 0.836 33 D CB -0.006 40.896 40.800 0.170 0.000 0.951 33 D HN 0.344 nan 8.370 nan 0.000 0.449 34 S N -0.023 115.628 115.700 -0.082 0.000 2.365 34 S HA -0.293 4.177 4.470 0.000 0.000 0.225 34 S C 1.909 176.433 174.600 -0.127 0.000 1.039 34 S CA 1.709 59.864 58.200 -0.075 0.000 1.033 34 S CB -0.707 62.430 63.200 -0.106 0.000 0.887 34 S HN 0.395 nan 8.310 nan 0.000 0.447 35 D N 1.028 121.247 120.400 -0.302 0.000 2.103 35 D HA -0.180 4.460 4.640 0.000 0.000 0.190 35 D C 1.777 178.035 176.300 -0.071 0.000 0.997 35 D CA 1.661 55.486 54.000 -0.292 0.000 0.833 35 D CB -0.280 40.284 40.800 -0.393 0.000 0.961 35 D HN 0.446 nan 8.370 nan 0.000 0.447 36 F N 1.641 121.673 119.950 0.136 0.000 2.202 36 F HA -0.120 4.407 4.527 0.000 0.000 0.301 36 F C 2.536 178.369 175.800 0.056 0.000 1.082 36 F CA 0.600 58.663 58.000 0.105 0.000 1.313 36 F CB -0.796 38.260 39.000 0.094 0.000 1.024 36 F HN -0.062 nan 8.300 nan 0.000 0.495 37 K N 0.841 121.362 120.400 0.201 0.000 2.015 37 K HA -0.213 4.107 4.320 0.000 0.000 0.216 37 K C 2.330 179.033 176.600 0.171 0.000 1.052 37 K CA 2.143 58.513 56.287 0.139 0.000 0.937 37 K CB -1.415 31.213 32.500 0.213 0.000 0.719 37 K HN 0.390 nan 8.250 nan 0.000 0.446 38 V N -0.183 119.873 119.914 0.237 0.000 2.380 38 V HA -0.273 3.847 4.120 0.000 0.000 0.251 38 V C 2.288 178.498 176.094 0.193 0.000 1.063 38 V CA 1.753 64.212 62.300 0.265 0.000 1.055 38 V CB -0.743 31.161 31.823 0.136 0.000 0.657 38 V HN 0.226 nan 8.190 nan 0.000 0.455 39 R N 0.018 120.607 120.500 0.148 0.000 2.120 39 R HA -0.112 4.228 4.340 0.000 0.000 0.234 39 R C 2.564 178.891 176.300 0.045 0.000 1.123 39 R CA 1.787 57.956 56.100 0.116 0.000 0.975 39 R CB -0.358 30.036 30.300 0.158 0.000 0.866 39 R HN 0.688 nan 8.270 nan 0.000 0.446 40 Q N -0.174 119.600 119.800 -0.044 0.000 1.990 40 Q HA -0.163 4.177 4.340 0.000 0.000 0.200 40 Q C 2.074 177.967 176.000 -0.177 0.000 0.980 40 Q CA 1.646 57.337 55.803 -0.187 0.000 0.832 40 Q CB -0.465 28.033 28.738 -0.400 0.000 0.897 40 Q HN 0.482 nan 8.270 nan 0.000 0.427 41 Y N 1.011 121.333 120.300 0.037 0.000 2.145 41 Y HA -0.209 4.341 4.550 0.000 0.000 0.286 41 Y C 2.522 178.435 175.900 0.022 0.000 1.145 41 Y CA 0.433 58.548 58.100 0.025 0.000 1.148 41 Y CB -0.444 38.028 38.460 0.020 0.000 0.981 41 Y HN 0.020 nan 8.280 nan 0.000 0.507 42 L N 0.261 121.596 121.223 0.187 0.000 1.952 42 L HA -0.316 4.024 4.340 0.000 0.000 0.231 42 L C 2.580 179.494 176.870 0.073 0.000 1.088 42 L CA 2.969 57.876 54.840 0.111 0.000 0.802 42 L CB -1.828 40.288 42.059 0.094 0.000 0.903 42 L HN 0.425 nan 8.230 nan 0.000 0.439 43 T N -2.118 112.468 114.554 0.053 0.000 2.802 43 T HA -0.298 4.052 4.350 0.000 0.000 0.269 43 T C 1.761 176.476 174.700 0.024 0.000 1.062 43 T CA 1.878 63.997 62.100 0.031 0.000 1.133 43 T CB -0.315 68.562 68.868 0.015 0.000 0.852 43 T HN 0.353 nan 8.240 nan 0.000 0.485 44 K N 1.327 121.748 120.400 0.035 0.000 2.098 44 K HA -0.009 4.311 4.320 0.000 0.000 0.203 44 K C 2.012 178.639 176.600 0.046 0.000 1.051 44 K CA 0.980 57.287 56.287 0.034 0.000 0.957 44 K CB 0.002 32.528 32.500 0.043 0.000 0.738 44 K HN 0.417 nan 8.250 nan 0.000 0.447 45 E N 0.511 120.751 120.200 0.066 0.000 2.511 45 E HA -0.065 4.285 4.350 0.000 0.000 0.196 45 E C 0.022 176.645 176.600 0.038 0.000 1.066 45 E CA 0.428 56.861 56.400 0.055 0.000 0.871 45 E CB 0.161 29.901 29.700 0.066 0.000 0.863 45 E HN 0.306 nan 8.360 nan 0.000 0.520 46 L N -5.037 116.206 121.223 0.034 0.000 3.443 46 L HA 0.536 4.876 4.340 0.000 0.000 0.339 46 L C 1.000 177.882 176.870 0.020 0.000 1.326 46 L CA -0.366 54.489 54.840 0.026 0.000 0.920 46 L CB -0.114 41.962 42.059 0.029 0.000 1.364 46 L HN -0.166 nan 8.230 nan 0.000 0.612 47 A N 1.219 124.048 122.820 0.015 0.000 1.841 47 A HA -0.150 4.170 4.320 0.000 0.000 0.216 47 A C 2.111 179.696 177.584 0.003 0.000 1.199 47 A CA 1.961 54.001 52.037 0.005 0.000 0.621 47 A CB -0.375 18.624 19.000 -0.002 0.000 0.835 47 A HN 0.515 nan 8.150 nan 0.000 0.445 48 K N 0.028 120.431 120.400 0.004 0.000 2.442 48 K HA 0.049 4.369 4.320 0.000 0.000 0.199 48 K C 0.642 177.247 176.600 0.008 0.000 1.044 48 K CA 0.489 56.779 56.287 0.004 0.000 0.941 48 K CB -0.421 32.083 32.500 0.006 0.000 0.759 48 K HN 0.430 nan 8.250 nan 0.000 0.472 49 A N 1.774 124.601 122.820 0.011 0.000 2.343 49 A HA 0.157 4.477 4.320 0.000 0.000 0.305 49 A C -0.099 177.495 177.584 0.016 0.000 1.308 49 A CA -0.341 51.705 52.037 0.015 0.000 0.949 49 A CB 0.273 19.284 19.000 0.018 0.000 1.148 49 A HN 0.067 nan 8.150 nan 0.000 0.545 50 S N 1.823 117.532 115.700 0.015 0.000 2.945 50 S HA 0.170 4.640 4.470 0.000 0.000 0.344 50 S C 0.445 175.060 174.600 0.025 0.000 1.066 50 S CA 0.343 58.553 58.200 0.016 0.000 1.721 50 S CB -1.130 62.079 63.200 0.015 0.000 1.330 50 S HN 1.088 nan 8.310 nan 0.000 0.623 51 V N 1.836 121.767 119.914 0.028 0.000 2.311 51 V HA 0.370 4.490 4.120 0.000 0.000 0.275 51 V C 1.185 177.308 176.094 0.048 0.000 1.022 51 V CA -0.543 61.783 62.300 0.044 0.000 0.830 51 V CB 0.582 32.433 31.823 0.046 0.000 1.012 51 V HN 0.691 nan 8.190 nan 0.000 0.452 52 S N 5.315 121.050 115.700 0.058 0.000 2.404 52 S HA -0.241 4.229 4.470 0.000 0.000 0.230 52 S C 1.015 175.645 174.600 0.051 0.000 1.046 52 S CA 1.836 60.063 58.200 0.045 0.000 1.135 52 S CB -0.419 62.807 63.200 0.044 0.000 1.056 52 S HN 0.969 nan 8.310 nan 0.000 0.426 53 R N -0.164 120.398 120.500 0.104 0.000 3.768 53 R HA 0.834 5.174 4.340 0.000 0.000 0.220 53 R C -1.096 175.308 176.300 0.172 0.000 1.021 53 R CA -0.490 55.679 56.100 0.115 0.000 0.793 53 R CB 0.580 30.941 30.300 0.102 0.000 1.507 53 R HN 0.436 nan 8.270 nan 0.000 0.397 54 I N 0.146 120.845 120.570 0.214 0.000 2.721 54 I HA 0.540 4.710 4.170 0.000 0.000 0.292 54 I C -1.861 174.382 176.117 0.210 0.000 1.674 54 I CA -0.900 60.509 61.300 0.182 0.000 0.993 54 I CB 2.173 40.242 38.000 0.113 0.000 1.448 54 I HN 0.562 nan 8.210 nan 0.000 0.500 55 V N 3.560 123.571 119.914 0.162 0.000 3.147 55 V HA 0.766 4.886 4.120 0.000 0.000 0.306 55 V C -1.278 174.914 176.094 0.163 0.000 1.209 55 V CA -0.598 61.822 62.300 0.201 0.000 1.023 55 V CB 1.964 33.941 31.823 0.258 0.000 1.059 55 V HN 0.633 nan 8.190 nan 0.000 0.435 56 I N 0.944 121.656 120.570 0.236 0.000 2.934 56 I HA 0.682 4.852 4.170 0.000 0.000 0.306 56 I C -0.015 176.300 176.117 0.330 0.000 1.110 56 I CA -0.042 61.390 61.300 0.220 0.000 1.019 56 I CB 2.338 40.463 38.000 0.208 0.000 1.227 56 I HN 0.968 nan 8.210 nan 0.000 0.434 57 E N 2.854 123.189 120.200 0.225 0.000 4.126 57 E HA 0.132 4.482 4.350 0.000 0.000 0.198 57 E C -0.855 175.811 176.600 0.110 0.000 1.093 57 E CA -0.413 56.174 56.400 0.312 0.000 1.471 57 E CB 0.508 30.335 29.700 0.212 0.000 1.190 57 E HN 0.522 nan 8.360 nan 0.000 0.407 58 R N 0.923 121.321 120.500 -0.170 0.000 2.955 58 R HA 0.007 4.347 4.340 0.000 0.000 0.334 58 R C -2.186 174.036 176.300 -0.129 0.000 0.778 58 R CA -0.386 55.553 56.100 -0.269 0.000 1.110 58 R CB -0.596 29.359 30.300 -0.574 0.000 0.889 58 R HN -0.037 nan 8.270 nan 0.000 0.396 59 P HA 0.047 nan 4.420 nan 0.000 0.279 59 P C -0.406 176.878 177.300 -0.027 0.000 1.282 59 P CA -0.511 62.582 63.100 -0.011 0.000 0.788 59 P CB 0.489 32.185 31.700 -0.007 0.000 1.139 60 A N 0.960 123.776 122.820 -0.007 0.000 2.567 60 A HA -0.104 4.216 4.320 0.000 0.000 0.263 60 A C 0.799 178.367 177.584 -0.027 0.000 1.030 60 A CA 0.483 52.515 52.037 -0.008 0.000 0.833 60 A CB -1.199 17.798 19.000 -0.005 0.000 0.924 60 A HN 0.513 nan 8.150 nan 0.000 0.518 61 K N 1.003 121.381 120.400 -0.036 0.000 3.311 61 K HA -0.171 4.149 4.320 0.000 0.000 0.270 61 K C 0.152 176.716 176.600 -0.059 0.000 0.927 61 K CA 1.395 57.653 56.287 -0.048 0.000 0.706 61 K CB -1.755 30.726 32.500 -0.031 0.000 1.418 61 K HN 0.954 nan 8.250 nan 0.000 0.459 62 S N -1.013 114.638 115.700 -0.082 0.000 2.930 62 S HA 0.750 5.220 4.470 0.000 0.000 0.306 62 S C -0.988 173.537 174.600 -0.124 0.000 1.238 62 S CA -0.697 57.453 58.200 -0.083 0.000 1.000 62 S CB 1.782 64.949 63.200 -0.056 0.000 1.342 62 S HN 0.360 nan 8.310 nan 0.000 0.575 63 I N 0.625 121.133 120.570 -0.104 0.000 2.744 63 I HA 0.333 4.503 4.170 0.000 0.000 0.285 63 I C 0.148 176.223 176.117 -0.070 0.000 1.530 63 I CA -0.317 60.907 61.300 -0.126 0.000 1.064 63 I CB 1.219 39.130 38.000 -0.148 0.000 1.429 63 I HN 0.601 nan 8.210 nan 0.000 0.425 64 R N 3.995 124.467 120.500 -0.047 0.000 2.052 64 R HA 0.306 4.646 4.340 0.000 0.000 0.224 64 R C -0.170 176.122 176.300 -0.013 0.000 1.165 64 R CA 0.962 57.054 56.100 -0.013 0.000 0.939 64 R CB -0.152 30.160 30.300 0.021 0.000 0.834 64 R HN 0.492 nan 8.270 nan 0.000 0.435 65 V N 1.669 121.584 119.914 0.002 0.000 3.497 65 V HA -0.166 3.954 4.120 0.000 0.000 0.484 65 V C -0.832 175.243 176.094 -0.031 0.000 0.682 65 V CA 1.053 63.353 62.300 0.001 0.000 2.014 65 V CB -0.959 30.860 31.823 -0.006 0.000 2.451 65 V HN 0.579 nan 8.190 nan 0.000 0.502 66 T N 5.926 120.439 114.554 -0.069 0.000 3.466 66 T HA 0.367 4.717 4.350 0.000 0.000 0.297 66 T C 0.103 174.598 174.700 -0.342 0.000 1.640 66 T CA -0.249 61.731 62.100 -0.200 0.000 1.631 66 T CB 0.334 69.055 68.868 -0.245 0.000 0.928 66 T HN 0.841 nan 8.240 nan 0.000 0.688 67 I N 4.718 125.192 120.570 -0.159 0.000 2.996 67 I HA -0.037 4.133 4.170 0.000 0.000 0.285 67 I C 0.329 176.382 176.117 -0.108 0.000 1.173 67 I CA -0.212 61.033 61.300 -0.091 0.000 1.396 67 I CB -0.678 37.313 38.000 -0.016 0.000 1.470 67 I HN 0.460 nan 8.210 nan 0.000 0.586 68 H N 5.850 124.948 119.070 0.047 0.000 2.815 68 H HA 0.341 4.897 4.556 0.000 0.000 0.350 68 H C 0.004 175.351 175.328 0.032 0.000 1.080 68 H CA 0.114 56.186 56.048 0.039 0.000 1.433 68 H CB 0.592 30.380 29.762 0.043 0.000 1.432 68 H HN 0.551 nan 8.280 nan 0.000 0.592 69 T N 0.872 115.514 114.554 0.147 0.000 2.982 69 T HA 0.314 4.664 4.350 0.000 0.000 0.321 69 T C 0.849 175.591 174.700 0.070 0.000 1.229 69 T CA -0.275 61.877 62.100 0.086 0.000 1.044 69 T CB 1.761 70.662 68.868 0.055 0.000 1.184 69 T HN 0.630 nan 8.240 nan 0.000 0.477 70 A N 2.036 124.886 122.820 0.050 0.000 2.206 70 A HA 0.144 4.464 4.320 0.000 0.000 0.211 70 A C 1.133 178.735 177.584 0.031 0.000 1.158 70 A CA 0.474 52.533 52.037 0.037 0.000 0.761 70 A CB -0.234 18.782 19.000 0.027 0.000 0.801 70 A HN 0.723 nan 8.150 nan 0.000 0.473 71 R N -1.304 119.214 120.500 0.031 0.000 2.638 71 R HA 0.239 4.579 4.340 0.000 0.000 0.261 71 R C -2.452 173.863 176.300 0.025 0.000 1.515 71 R CA -0.929 55.185 56.100 0.024 0.000 1.623 71 R CB -0.023 30.288 30.300 0.020 0.000 1.347 71 R HN 0.061 nan 8.270 nan 0.000 0.705 72 P HA -0.077 nan 4.420 nan 0.000 0.231 72 P C 1.104 178.415 177.300 0.018 0.000 1.158 72 P CA 1.129 64.244 63.100 0.024 0.000 0.763 72 P CB 0.215 31.932 31.700 0.028 0.000 0.805 73 G N 0.271 109.081 108.800 0.017 0.000 2.564 73 G HA2 -0.192 3.768 3.960 0.000 0.000 0.216 73 G HA3 -0.192 3.768 3.960 0.000 0.000 0.216 73 G C 1.333 176.239 174.900 0.011 0.000 1.124 73 G CA 0.198 45.306 45.100 0.013 0.000 0.764 73 G HN 0.404 nan 8.290 nan 0.000 0.550 74 I N -0.975 119.603 120.570 0.012 0.000 4.244 74 I HA 0.100 4.270 4.170 0.000 0.000 0.318 74 I C 2.300 178.423 176.117 0.011 0.000 1.282 74 I CA 0.166 61.473 61.300 0.011 0.000 1.276 74 I CB 0.450 38.457 38.000 0.012 0.000 1.183 74 I HN -0.026 nan 8.210 nan 0.000 0.431 75 V N 2.589 122.511 119.914 0.012 0.000 2.231 75 V HA -0.294 3.826 4.120 0.000 0.000 0.248 75 V C 2.346 178.445 176.094 0.007 0.000 1.054 75 V CA 2.141 64.448 62.300 0.011 0.000 1.015 75 V CB -0.733 31.096 31.823 0.012 0.000 0.638 75 V HN 0.371 nan 8.190 nan 0.000 0.444 76 I N -0.178 120.396 120.570 0.006 0.000 2.716 76 I HA 0.197 4.367 4.170 0.000 0.000 0.259 76 I C 1.862 177.981 176.117 0.004 0.000 1.172 76 I CA 1.134 62.436 61.300 0.003 0.000 1.478 76 I CB -2.227 35.775 38.000 0.003 0.000 1.104 76 I HN 0.470 nan 8.210 nan 0.000 0.439 77 G N 2.717 111.521 108.800 0.005 0.000 2.632 77 G HA2 -0.347 3.613 3.960 0.000 0.000 0.322 77 G HA3 -0.347 3.613 3.960 0.000 0.000 0.322 77 G C 0.366 175.268 174.900 0.004 0.000 1.326 77 G CA 0.056 45.159 45.100 0.005 0.000 0.986 77 G HN 0.422 nan 8.290 nan 0.000 0.541 78 K N 2.077 122.479 120.400 0.003 0.000 2.320 78 K HA 0.077 4.397 4.320 0.000 0.000 0.273 78 K C 1.219 177.819 176.600 0.001 0.000 1.146 78 K CA 1.355 57.644 56.287 0.002 0.000 1.144 78 K CB -0.077 32.424 32.500 0.001 0.000 0.878 78 K HN 0.710 nan 8.250 nan 0.000 0.458 79 K N 0.300 120.701 120.400 0.001 0.000 2.081 79 K HA -0.305 4.015 4.320 0.000 0.000 0.150 79 K C 1.240 177.840 176.600 -0.000 0.000 0.905 79 K CA 1.533 57.820 56.287 0.000 0.000 0.333 79 K CB -1.424 31.076 32.500 -0.001 0.000 0.733 79 K HN 0.711 nan 8.250 nan 0.000 0.766 80 G N 0.153 108.952 108.800 -0.002 0.000 3.146 80 G HA2 -0.010 3.950 3.960 0.000 0.000 0.238 80 G HA3 -0.010 3.950 3.960 0.000 0.000 0.238 80 G C 0.924 175.822 174.900 -0.004 0.000 1.022 80 G CA 0.630 45.728 45.100 -0.003 0.000 0.880 80 G HN 0.467 nan 8.290 nan 0.000 0.533 81 E N 1.992 122.190 120.200 -0.004 0.000 2.108 81 E HA -0.233 4.117 4.350 0.000 0.000 0.203 81 E C 1.415 178.012 176.600 -0.004 0.000 1.022 81 E CA 1.986 58.383 56.400 -0.005 0.000 0.823 81 E CB -0.153 29.545 29.700 -0.003 0.000 0.744 81 E HN 0.352 nan 8.360 nan 0.000 0.456 82 D N 0.453 120.852 120.400 -0.002 0.000 2.157 82 D HA -0.173 4.467 4.640 0.000 0.000 0.197 82 D C 2.141 178.440 176.300 -0.002 0.000 0.995 82 D CA 1.930 55.929 54.000 -0.001 0.000 0.860 82 D CB -0.715 40.086 40.800 0.002 0.000 1.016 82 D HN 0.091 nan 8.370 nan 0.000 0.452 83 V N 0.655 120.568 119.914 -0.002 0.000 2.439 83 V HA -0.283 3.837 4.120 0.000 0.000 0.253 83 V C 2.312 178.401 176.094 -0.009 0.000 1.074 83 V CA 1.904 64.202 62.300 -0.004 0.000 1.076 83 V CB -0.575 31.245 31.823 -0.005 0.000 0.664 83 V HN 0.181 nan 8.190 nan 0.000 0.461 84 E N 1.576 121.771 120.200 -0.010 0.000 2.035 84 E HA -0.308 4.042 4.350 0.000 0.000 0.204 84 E C 2.177 178.767 176.600 -0.018 0.000 1.025 84 E CA 2.495 58.887 56.400 -0.013 0.000 0.835 84 E CB -0.504 29.189 29.700 -0.012 0.000 0.764 84 E HN 0.759 nan 8.360 nan 0.000 0.457 85 K N -0.228 120.162 120.400 -0.017 0.000 2.089 85 K HA -0.227 4.093 4.320 0.000 0.000 0.210 85 K C 2.113 178.696 176.600 -0.030 0.000 1.048 85 K CA 2.009 58.283 56.287 -0.022 0.000 0.926 85 K CB -0.556 31.933 32.500 -0.017 0.000 0.714 85 K HN 0.142 nan 8.250 nan 0.000 0.448 86 L N 1.379 122.588 121.223 -0.023 0.000 2.027 86 L HA -0.018 4.322 4.340 0.000 0.000 0.206 86 L C 2.849 179.700 176.870 -0.033 0.000 1.074 86 L CA 1.656 56.481 54.840 -0.025 0.000 0.745 86 L CB -0.769 41.286 42.059 -0.006 0.000 0.898 86 L HN 0.229 nan 8.230 nan 0.000 0.433 87 R N 0.042 120.526 120.500 -0.026 0.000 2.174 87 R HA -0.245 4.095 4.340 0.000 0.000 0.253 87 R C 2.330 178.607 176.300 -0.039 0.000 1.165 87 R CA 1.536 57.618 56.100 -0.029 0.000 0.984 87 R CB -0.099 30.186 30.300 -0.024 0.000 0.873 87 R HN 0.217 nan 8.270 nan 0.000 0.456 88 K N 0.613 120.987 120.400 -0.044 0.000 1.991 88 K HA -0.095 4.225 4.320 0.000 0.000 0.207 88 K C 2.127 178.683 176.600 -0.073 0.000 1.045 88 K CA 1.569 57.825 56.287 -0.052 0.000 0.937 88 K CB -0.671 31.799 32.500 -0.048 0.000 0.720 88 K HN 0.221 nan 8.250 nan 0.000 0.438 89 V N -0.051 119.806 119.914 -0.096 0.000 2.363 89 V HA -0.265 3.855 4.120 0.000 0.000 0.254 89 V C 2.310 178.320 176.094 -0.140 0.000 1.074 89 V CA 2.218 64.424 62.300 -0.156 0.000 1.069 89 V CB -1.205 30.488 31.823 -0.218 0.000 0.659 89 V HN 0.034 nan 8.190 nan 0.000 0.455 90 V N 1.484 121.345 119.914 -0.088 0.000 2.231 90 V HA -0.273 3.847 4.120 0.000 0.000 0.248 90 V C 3.217 179.272 176.094 -0.065 0.000 1.054 90 V CA 2.806 65.069 62.300 -0.061 0.000 1.015 90 V CB -1.824 29.972 31.823 -0.046 0.000 0.638 90 V HN 0.768 nan 8.190 nan 0.000 0.444 91 A N 0.349 123.132 122.820 -0.062 0.000 1.971 91 A HA -0.375 3.945 4.320 0.000 0.000 0.222 91 A C 1.827 179.377 177.584 -0.057 0.000 1.182 91 A CA 2.684 54.688 52.037 -0.057 0.000 0.649 91 A CB -0.943 18.027 19.000 -0.050 0.000 0.818 91 A HN 0.679 nan 8.150 nan 0.000 0.458 92 D N -0.295 120.064 120.400 -0.069 0.000 2.078 92 D HA -0.121 4.519 4.640 0.000 0.000 0.193 92 D C 1.667 177.938 176.300 -0.049 0.000 0.990 92 D CA 1.631 55.591 54.000 -0.067 0.000 0.827 92 D CB -0.309 40.430 40.800 -0.102 0.000 0.975 92 D HN 0.464 nan 8.370 nan 0.000 0.451 93 I N 0.916 121.458 120.570 -0.047 0.000 2.110 93 I HA -0.077 4.093 4.170 0.000 0.000 0.236 93 I C 1.235 177.334 176.117 -0.030 0.000 1.068 93 I CA 0.693 61.989 61.300 -0.007 0.000 1.333 93 I CB -0.650 37.377 38.000 0.046 0.000 1.054 93 I HN -0.087 nan 8.210 nan 0.000 0.402 94 A N 0.981 123.769 122.820 -0.052 0.000 2.343 94 A HA 0.532 4.852 4.320 0.000 0.000 0.305 94 A C 1.059 178.602 177.584 -0.069 0.000 1.308 94 A CA -0.058 51.931 52.037 -0.081 0.000 0.949 94 A CB -0.629 18.305 19.000 -0.111 0.000 1.148 94 A HN 0.441 nan 8.150 nan 0.000 0.545 95 G N 2.239 111.003 108.800 -0.060 0.000 3.266 95 G HA2 0.395 4.355 3.960 0.000 0.000 0.238 95 G HA3 0.395 4.355 3.960 0.000 0.000 0.238 95 G C 0.235 175.104 174.900 -0.052 0.000 1.076 95 G CA 0.842 45.912 45.100 -0.049 0.000 1.804 95 G HN 1.567 nan 8.290 nan 0.000 0.600 96 V N -4.460 115.417 119.914 -0.061 0.000 3.232 96 V HA 0.696 4.816 4.120 0.000 0.000 0.303 96 V C -2.598 173.462 176.094 -0.057 0.000 1.311 96 V CA -2.654 59.610 62.300 -0.059 0.000 1.061 96 V CB 1.796 33.574 31.823 -0.074 0.000 1.085 96 V HN 0.014 nan 8.190 nan 0.000 0.447 97 P HA 0.353 nan 4.420 nan 0.000 0.269 97 P C -0.588 176.681 177.300 -0.051 0.000 1.217 97 P CA 0.398 63.472 63.100 -0.044 0.000 0.783 97 P CB 0.835 32.513 31.700 -0.036 0.000 0.898 98 A N 2.012 124.806 122.820 -0.044 0.000 2.343 98 A HA 0.512 4.832 4.320 0.000 0.000 0.308 98 A C -0.287 177.276 177.584 -0.034 0.000 1.092 98 A CA -0.486 51.525 52.037 -0.044 0.000 0.751 98 A CB 1.041 20.015 19.000 -0.043 0.000 1.203 98 A HN 0.466 nan 8.150 nan 0.000 0.452 99 Q N 0.086 119.866 119.800 -0.032 0.000 2.207 99 Q HA 0.881 5.221 4.340 0.000 0.000 0.237 99 Q C -0.697 175.289 176.000 -0.022 0.000 0.998 99 Q CA -0.397 55.391 55.803 -0.024 0.000 0.951 99 Q CB 1.790 30.516 28.738 -0.020 0.000 1.213 99 Q HN 0.800 nan 8.270 nan 0.000 0.499 100 I N -0.869 119.689 120.570 -0.020 0.000 2.809 100 I HA 0.371 4.541 4.170 0.000 0.000 0.301 100 I C -1.546 174.558 176.117 -0.022 0.000 1.660 100 I CA -0.006 61.280 61.300 -0.023 0.000 0.950 100 I CB 1.741 39.729 38.000 -0.020 0.000 1.388 100 I HN 0.734 nan 8.210 nan 0.000 0.569 101 N N 1.790 120.472 118.700 -0.031 0.000 3.556 101 N HA 0.498 5.238 4.740 0.000 0.000 0.372 101 N C -1.999 173.489 175.510 -0.038 0.000 1.139 101 N CA 0.247 53.281 53.050 -0.025 0.000 0.742 101 N CB 0.791 39.268 38.487 -0.017 0.000 3.177 101 N HN 0.653 nan 8.380 nan 0.000 0.425 102 I N 0.476 121.026 120.570 -0.032 0.000 2.624 102 I HA 0.567 4.737 4.170 0.000 0.000 0.296 102 I C -1.895 174.247 176.117 0.042 0.000 1.792 102 I CA -0.272 61.015 61.300 -0.023 0.000 0.970 102 I CB 1.040 39.046 38.000 0.011 0.000 1.502 102 I HN 0.555 nan 8.210 nan 0.000 0.549 103 A N 5.174 128.079 122.820 0.142 0.000 2.311 103 A HA 0.757 5.077 4.320 0.000 0.000 0.334 103 A C -0.502 177.174 177.584 0.154 0.000 1.139 103 A CA -0.580 51.574 52.037 0.195 0.000 0.830 103 A CB 0.638 19.849 19.000 0.353 0.000 1.234 103 A HN 0.663 nan 8.150 nan 0.000 0.483 104 E N 1.302 121.560 120.200 0.096 0.000 2.614 104 E HA 0.108 4.458 4.350 0.000 0.000 0.245 104 E C 0.420 177.052 176.600 0.053 0.000 1.039 104 E CA 0.246 56.683 56.400 0.062 0.000 0.948 104 E CB -0.000 29.725 29.700 0.043 0.000 0.937 104 E HN 0.392 nan 8.360 nan 0.000 0.498 105 V N 4.317 124.262 119.914 0.051 0.000 3.625 105 V HA -0.042 4.078 4.120 0.000 0.000 0.302 105 V C 1.161 177.263 176.094 0.013 0.000 1.112 105 V CA 0.273 62.593 62.300 0.033 0.000 1.173 105 V CB 0.119 31.962 31.823 0.035 0.000 1.096 105 V HN 0.645 nan 8.190 nan 0.000 0.486 106 R N -0.293 120.208 120.500 0.003 0.000 2.644 106 R HA 0.418 4.758 4.340 0.000 0.000 0.271 106 R C -0.924 175.376 176.300 -0.001 0.000 1.687 106 R CA -1.131 54.967 56.100 -0.002 0.000 1.655 106 R CB -0.188 30.105 30.300 -0.012 0.000 1.285 106 R HN 0.746 nan 8.270 nan 0.000 0.643 107 K N 1.281 121.683 120.400 0.003 0.000 6.739 107 K HA -0.100 4.220 4.320 0.000 0.000 0.734 107 K C -2.222 174.381 176.600 0.005 0.000 2.222 107 K CA 0.731 57.020 56.287 0.003 0.000 1.670 107 K CB -0.455 32.045 32.500 -0.001 0.000 1.867 107 K HN 0.373 nan 8.250 nan 0.000 0.308 108 P HA -0.079 nan 4.420 nan 0.000 0.271 108 P C -0.597 176.708 177.300 0.008 0.000 1.535 108 P CA 0.723 63.828 63.100 0.009 0.000 0.820 108 P CB 0.351 32.057 31.700 0.011 0.000 1.606 109 E N 0.582 120.786 120.200 0.007 0.000 2.968 109 E HA 0.255 4.605 4.350 0.000 0.000 0.202 109 E C 0.179 176.786 176.600 0.011 0.000 0.979 109 E CA -0.157 56.248 56.400 0.009 0.000 1.192 109 E CB 0.610 30.314 29.700 0.007 0.000 1.059 109 E HN 0.380 nan 8.360 nan 0.000 0.470 110 L N -2.309 118.921 121.223 0.012 0.000 3.679 110 L HA 0.458 4.798 4.340 0.000 0.000 0.250 110 L C -1.022 175.857 176.870 0.015 0.000 0.994 110 L CA -0.519 54.332 54.840 0.018 0.000 1.310 110 L CB 1.025 43.093 42.059 0.015 0.000 1.929 110 L HN -0.106 nan 8.230 nan 0.000 0.672 111 D N 2.684 123.095 120.400 0.018 0.000 4.356 111 D HA 0.486 5.126 4.640 0.000 0.000 0.212 111 D C 0.858 177.158 176.300 0.001 0.000 1.367 111 D CA 1.072 55.078 54.000 0.009 0.000 0.791 111 D CB 0.713 41.511 40.800 -0.003 0.000 1.503 111 D HN 1.182 nan 8.370 nan 0.000 0.800 112 A N 0.680 123.507 122.820 0.010 0.000 3.386 112 A HA -0.487 3.833 4.320 0.000 0.000 0.340 112 A C 1.691 179.235 177.584 -0.067 0.000 1.797 112 A CA 2.121 54.139 52.037 -0.032 0.000 0.939 112 A CB -1.449 17.517 19.000 -0.058 0.000 1.453 112 A HN 0.340 nan 8.150 nan 0.000 0.623 113 K N -0.134 120.224 120.400 -0.070 0.000 2.211 113 K HA 0.072 4.392 4.320 0.000 0.000 0.204 113 K C 1.916 178.495 176.600 -0.035 0.000 1.047 113 K CA 1.336 57.585 56.287 -0.064 0.000 0.935 113 K CB -0.306 32.167 32.500 -0.046 0.000 0.728 113 K HN 0.583 nan 8.250 nan 0.000 0.452 114 L N 0.467 121.679 121.223 -0.018 0.000 2.081 114 L HA -0.237 4.103 4.340 0.000 0.000 0.212 114 L C 1.822 178.688 176.870 -0.006 0.000 1.080 114 L CA 1.259 56.096 54.840 -0.005 0.000 0.754 114 L CB -0.141 41.920 42.059 0.002 0.000 0.893 114 L HN 0.090 nan 8.230 nan 0.000 0.433 115 V N -3.079 116.829 119.914 -0.011 0.000 3.307 115 V HA 0.122 4.242 4.120 0.000 0.000 0.253 115 V C 2.281 178.364 176.094 -0.018 0.000 1.149 115 V CA 0.725 63.022 62.300 -0.005 0.000 1.112 115 V CB -0.624 31.202 31.823 0.005 0.000 0.777 115 V HN 0.342 nan 8.190 nan 0.000 0.464 116 A N 1.646 124.440 122.820 -0.043 0.000 1.952 116 A HA -0.326 3.994 4.320 0.000 0.000 0.206 116 A C 2.016 179.577 177.584 -0.037 0.000 1.213 116 A CA 2.378 54.378 52.037 -0.060 0.000 0.690 116 A CB -1.218 17.727 19.000 -0.092 0.000 0.854 116 A HN 0.471 nan 8.150 nan 0.000 0.485 117 D N -0.756 119.621 120.400 -0.038 0.000 2.190 117 D HA -0.154 4.486 4.640 0.000 0.000 0.200 117 D C 2.329 178.621 176.300 -0.013 0.000 0.992 117 D CA 1.915 55.897 54.000 -0.029 0.000 0.854 117 D CB -0.178 40.605 40.800 -0.028 0.000 0.936 117 D HN 0.493 nan 8.370 nan 0.000 0.462 118 S N -0.228 115.467 115.700 -0.008 0.000 2.351 118 S HA -0.220 4.250 4.470 0.000 0.000 0.220 118 S C 2.119 176.726 174.600 0.011 0.000 1.035 118 S CA 1.169 59.370 58.200 0.002 0.000 1.031 118 S CB -0.720 62.483 63.200 0.004 0.000 0.928 118 S HN 0.266 nan 8.310 nan 0.000 0.433 119 I N 1.912 122.491 120.570 0.014 0.000 2.676 119 I HA -0.013 4.157 4.170 0.000 0.000 0.259 119 I C 2.331 178.471 176.117 0.037 0.000 1.194 119 I CA 1.165 62.484 61.300 0.033 0.000 1.473 119 I CB -0.707 37.319 38.000 0.043 0.000 1.096 119 I HN 0.349 nan 8.210 nan 0.000 0.443 120 T N -0.508 114.056 114.554 0.016 0.000 2.732 120 T HA -0.117 4.233 4.350 0.000 0.000 0.261 120 T C 2.048 176.755 174.700 0.012 0.000 1.040 120 T CA 1.758 63.864 62.100 0.010 0.000 1.145 120 T CB -0.213 68.645 68.868 -0.017 0.000 0.866 120 T HN 0.299 nan 8.240 nan 0.000 0.427 121 S N 1.555 117.257 115.700 0.004 0.000 2.402 121 S HA -0.191 4.279 4.470 0.000 0.000 0.233 121 S C 2.171 176.783 174.600 0.021 0.000 1.030 121 S CA 1.217 59.420 58.200 0.006 0.000 1.003 121 S CB -0.357 62.845 63.200 0.002 0.000 0.813 121 S HN 0.566 nan 8.310 nan 0.000 0.477 122 Q N 0.295 120.112 119.800 0.029 0.000 1.990 122 Q HA -0.044 4.296 4.340 0.000 0.000 0.200 122 Q C 2.028 178.060 176.000 0.054 0.000 0.980 122 Q CA 1.056 56.882 55.803 0.039 0.000 0.832 122 Q CB -0.400 28.363 28.738 0.042 0.000 0.897 122 Q HN 0.328 nan 8.270 nan 0.000 0.427 123 L N 1.252 122.516 121.223 0.068 0.000 2.261 123 L HA -0.177 4.163 4.340 0.000 0.000 0.216 123 L C 1.644 178.552 176.870 0.063 0.000 1.114 123 L CA 1.636 56.524 54.840 0.080 0.000 0.777 123 L CB -0.361 41.746 42.059 0.081 0.000 0.910 123 L HN 0.221 nan 8.230 nan 0.000 0.440 124 E N -1.015 119.215 120.200 0.051 0.000 2.489 124 E HA 0.016 4.366 4.350 0.000 0.000 0.193 124 E C 1.212 177.843 176.600 0.052 0.000 1.057 124 E CA -0.034 56.397 56.400 0.051 0.000 0.866 124 E CB 0.156 29.874 29.700 0.030 0.000 0.916 124 E HN 0.400 nan 8.360 nan 0.000 0.500 125 R N 0.659 121.189 120.500 0.050 0.000 2.552 125 R HA 0.210 4.550 4.340 0.000 0.000 0.314 125 R C -0.123 176.210 176.300 0.056 0.000 1.041 125 R CA -0.188 55.940 56.100 0.046 0.000 1.076 125 R CB 0.483 30.804 30.300 0.035 0.000 1.290 125 R HN -0.052 nan 8.270 nan 0.000 0.563 126 R N -0.131 120.412 120.500 0.073 0.000 3.656 126 R HA -0.115 4.225 4.340 0.000 0.000 0.297 126 R C 0.459 176.800 176.300 0.069 0.000 1.166 126 R CA 0.896 57.047 56.100 0.085 0.000 0.799 126 R CB -2.791 27.561 30.300 0.087 0.000 1.285 126 R HN 0.285 nan 8.270 nan 0.000 0.477 127 V N -2.135 117.820 119.914 0.067 0.000 3.641 127 V HA 0.245 4.365 4.120 0.000 0.000 0.286 127 V C 1.886 178.028 176.094 0.081 0.000 1.027 127 V CA 0.300 62.637 62.300 0.063 0.000 1.032 127 V CB 0.450 32.309 31.823 0.060 0.000 1.238 127 V HN 0.179 nan 8.190 nan 0.000 0.439 128 M N 0.070 119.712 119.600 0.070 0.000 2.514 128 M HA 0.293 4.773 4.480 0.000 0.000 0.258 128 M C 1.352 177.766 176.300 0.191 0.000 1.119 128 M CA 1.037 56.390 55.300 0.087 0.000 1.111 128 M CB -1.477 31.130 32.600 0.010 0.000 1.390 128 M HN 1.263 nan 8.290 nan 0.000 0.475 129 F N -0.163 119.779 119.950 -0.014 0.000 2.578 129 F HA -0.517 4.010 4.527 0.000 0.000 0.656 129 F C 1.549 177.346 175.800 -0.005 0.000 0.490 129 F CA 2.422 60.417 58.000 -0.007 0.000 0.743 129 F CB -1.557 37.436 39.000 -0.011 0.000 1.626 129 F HN 0.260 nan 8.300 nan 0.000 0.260 130 R N 1.200 121.027 120.500 -1.122 0.000 2.122 130 R HA -0.113 4.227 4.340 0.000 0.000 0.236 130 R C 2.277 178.258 176.300 -0.531 0.000 1.129 130 R CA 2.902 58.364 56.100 -1.064 0.000 0.925 130 R CB -0.623 29.358 30.300 -0.533 0.000 0.850 130 R HN 0.716 nan 8.270 nan 0.000 0.431 131 R N -0.343 119.974 120.500 -0.306 0.000 2.148 131 R HA 0.094 4.434 4.340 0.000 0.000 0.223 131 R C 2.252 178.473 176.300 -0.131 0.000 1.088 131 R CA 0.892 56.880 56.100 -0.186 0.000 0.985 131 R CB -0.402 29.825 30.300 -0.122 0.000 0.880 131 R HN 0.282 nan 8.270 nan 0.000 0.451 132 A N 2.752 125.498 122.820 -0.122 0.000 1.841 132 A HA -0.257 4.063 4.320 0.000 0.000 0.216 132 A C 2.366 179.936 177.584 -0.023 0.000 1.199 132 A CA 2.019 54.033 52.037 -0.040 0.000 0.621 132 A CB -0.731 18.281 19.000 0.021 0.000 0.835 132 A HN 0.388 nan 8.150 nan 0.000 0.445 133 M N -0.539 119.040 119.600 -0.036 0.000 2.143 133 M HA -0.228 4.252 4.480 0.000 0.000 0.258 133 M C 2.019 178.346 176.300 0.046 0.000 1.071 133 M CA 2.573 57.889 55.300 0.025 0.000 1.088 133 M CB -0.775 31.848 32.600 0.038 0.000 1.360 133 M HN 0.419 nan 8.290 nan 0.000 0.404 134 K N 1.038 121.440 120.400 0.004 0.000 2.044 134 K HA -0.250 4.070 4.320 0.000 0.000 0.210 134 K C 2.338 178.972 176.600 0.057 0.000 1.049 134 K CA 2.194 58.512 56.287 0.052 0.000 0.927 134 K CB -0.212 32.245 32.500 -0.072 0.000 0.713 134 K HN 0.249 nan 8.250 nan 0.000 0.443 135 R N 0.841 121.349 120.500 0.014 0.000 2.081 135 R HA -0.034 4.306 4.340 0.000 0.000 0.235 135 R C 1.803 178.119 176.300 0.026 0.000 1.131 135 R CA 1.836 57.946 56.100 0.016 0.000 0.960 135 R CB -0.934 29.368 30.300 0.003 0.000 0.856 135 R HN 0.333 nan 8.270 nan 0.000 0.436 136 A N -0.477 122.361 122.820 0.031 0.000 2.239 136 A HA 0.065 4.385 4.320 0.000 0.000 0.209 136 A C 1.711 179.314 177.584 0.033 0.000 1.171 136 A CA 1.113 53.169 52.037 0.032 0.000 0.768 136 A CB -0.084 18.937 19.000 0.036 0.000 0.790 136 A HN 0.198 nan 8.150 nan 0.000 0.478 137 V N -1.547 118.392 119.914 0.042 0.000 3.379 137 V HA -0.054 4.066 4.120 0.000 0.000 0.249 137 V C 2.310 178.418 176.094 0.025 0.000 1.184 137 V CA 1.349 63.662 62.300 0.022 0.000 1.106 137 V CB 0.098 31.934 31.823 0.021 0.000 0.826 137 V HN 0.574 nan 8.190 nan 0.000 0.465 138 Q N 1.936 121.759 119.800 0.039 0.000 2.172 138 Q HA -0.157 4.183 4.340 0.000 0.000 0.200 138 Q C 2.060 178.070 176.000 0.017 0.000 0.964 138 Q CA 1.871 57.692 55.803 0.029 0.000 0.855 138 Q CB -0.254 28.500 28.738 0.027 0.000 0.918 138 Q HN 0.861 nan 8.270 nan 0.000 0.444 139 N N 0.489 119.199 118.700 0.016 0.000 2.000 139 N HA -0.222 4.518 4.740 0.000 0.000 0.198 139 N C 1.595 177.110 175.510 0.008 0.000 1.057 139 N CA 2.163 55.220 53.050 0.012 0.000 0.858 139 N CB -1.370 37.125 38.487 0.014 0.000 1.057 139 N HN 0.243 nan 8.380 nan 0.000 0.423 140 A N -0.025 122.802 122.820 0.011 0.000 2.084 140 A HA -0.062 4.258 4.320 0.000 0.000 0.221 140 A C 2.059 179.642 177.584 -0.002 0.000 1.161 140 A CA 1.845 53.887 52.037 0.008 0.000 0.653 140 A CB -0.494 18.518 19.000 0.019 0.000 0.802 140 A HN 0.294 nan 8.150 nan 0.000 0.457 141 M N -1.643 117.958 119.600 0.000 0.000 2.476 141 M HA 0.128 4.608 4.480 0.000 0.000 0.262 141 M C 1.854 178.152 176.300 -0.003 0.000 1.111 141 M CA 0.859 56.157 55.300 -0.003 0.000 1.127 141 M CB -1.105 31.497 32.600 0.003 0.000 1.376 141 M HN 0.409 nan 8.290 nan 0.000 0.465 142 R N 1.380 121.879 120.500 -0.001 0.000 2.070 142 R HA -0.045 4.295 4.340 0.000 0.000 0.232 142 R C 1.314 177.610 176.300 -0.006 0.000 1.138 142 R CA 1.253 57.352 56.100 -0.001 0.000 0.936 142 R CB -0.423 29.878 30.300 0.001 0.000 0.839 142 R HN 0.294 nan 8.270 nan 0.000 0.429 143 L N -2.307 118.910 121.223 -0.009 0.000 2.977 143 L HA 0.497 4.837 4.340 0.000 0.000 0.175 143 L C 1.632 178.488 176.870 -0.024 0.000 1.360 143 L CA 0.292 55.123 54.840 -0.014 0.000 1.392 143 L CB -1.489 40.563 42.059 -0.012 0.000 2.342 143 L HN 0.280 nan 8.230 nan 0.000 0.524 144 G N -0.808 107.973 108.800 -0.032 0.000 2.611 144 G HA2 0.283 4.243 3.960 0.000 0.000 0.147 144 G HA3 0.283 4.243 3.960 0.000 0.000 0.147 144 G C 0.112 174.973 174.900 -0.066 0.000 1.798 144 G CA 1.072 46.140 45.100 -0.052 0.000 0.973 144 G HN 1.487 nan 8.290 nan 0.000 0.416 145 A N -2.662 120.099 122.820 -0.100 0.000 2.433 145 A HA -0.027 4.293 4.320 0.000 0.000 0.685 145 A C 0.067 177.558 177.584 -0.155 0.000 0.139 145 A CA 1.007 52.969 52.037 -0.125 0.000 0.035 145 A CB -0.948 18.023 19.000 -0.049 0.000 3.969 145 A HN 0.686 nan 8.150 nan 0.000 0.547 146 K N 1.633 121.856 120.400 -0.294 0.000 2.778 146 K HA 0.540 4.860 4.320 0.000 0.000 0.238 146 K C 0.614 177.236 176.600 0.037 0.000 1.233 146 K CA 0.999 57.149 56.287 -0.229 0.000 1.195 146 K CB 0.576 32.754 32.500 -0.536 0.000 1.743 146 K HN 2.393 nan 8.250 nan 0.000 0.418 147 G N 0.903 109.729 108.800 0.042 0.000 3.067 147 G HA2 -0.138 3.822 3.960 0.000 0.000 0.686 147 G HA3 -0.138 3.822 3.960 0.000 0.000 0.686 147 G C -1.206 173.755 174.900 0.101 0.000 1.119 147 G CA -0.953 44.198 45.100 0.085 0.000 0.790 147 G HN 0.362 nan 8.290 nan 0.000 0.605 148 I N 1.055 121.653 120.570 0.045 0.000 2.689 148 I HA 0.907 5.077 4.170 0.000 0.000 0.299 148 I C -0.581 175.552 176.117 0.026 0.000 1.059 148 I CA -1.336 60.001 61.300 0.061 0.000 1.055 148 I CB 1.901 39.923 38.000 0.035 0.000 1.243 148 I HN 0.689 nan 8.210 nan 0.000 0.425 149 K N 7.761 128.229 120.400 0.114 0.000 2.652 149 K HA 0.466 4.786 4.320 0.000 0.000 0.249 149 K C -1.648 175.072 176.600 0.200 0.000 0.986 149 K CA -0.633 55.731 56.287 0.128 0.000 0.867 149 K CB 1.802 34.425 32.500 0.205 0.000 1.201 149 K HN 0.511 nan 8.250 nan 0.000 0.450 150 V N 0.343 120.331 119.914 0.124 0.000 2.837 150 V HA 0.666 4.786 4.120 0.000 0.000 0.310 150 V C -0.736 175.457 176.094 0.165 0.000 1.059 150 V CA -0.455 61.917 62.300 0.120 0.000 1.004 150 V CB 1.589 33.467 31.823 0.090 0.000 1.045 150 V HN 0.884 nan 8.190 nan 0.000 0.465 151 E N 2.043 122.310 120.200 0.112 0.000 2.283 151 E HA 0.579 4.929 4.350 0.000 0.000 0.258 151 E C -1.079 175.586 176.600 0.109 0.000 0.893 151 E CA -0.590 55.893 56.400 0.138 0.000 0.798 151 E CB 1.842 31.570 29.700 0.047 0.000 1.242 151 E HN 0.951 nan 8.360 nan 0.000 0.414 152 V N 3.067 123.088 119.914 0.177 0.000 2.407 152 V HA 0.496 4.616 4.120 0.000 0.000 0.278 152 V C 1.110 177.244 176.094 0.067 0.000 1.037 152 V CA -0.298 62.081 62.300 0.131 0.000 0.900 152 V CB 0.738 32.705 31.823 0.240 0.000 0.983 152 V HN 0.780 nan 8.190 nan 0.000 0.459 153 S N 4.942 120.645 115.700 0.005 0.000 2.373 153 S HA 0.356 4.826 4.470 0.000 0.000 0.219 153 S C 0.869 175.446 174.600 -0.039 0.000 1.377 153 S CA 0.371 58.562 58.200 -0.015 0.000 1.021 153 S CB -0.484 62.701 63.200 -0.026 0.000 0.777 153 S HN 1.415 nan 8.310 nan 0.000 0.463 154 G N -1.819 106.950 108.800 -0.052 0.000 2.532 154 G HA2 0.462 4.422 3.960 0.000 0.000 0.291 154 G HA3 0.462 4.422 3.960 0.000 0.000 0.291 154 G C -0.249 174.587 174.900 -0.107 0.000 1.349 154 G CA -0.961 44.101 45.100 -0.064 0.000 1.038 154 G HN 0.740 nan 8.290 nan 0.000 0.518 155 R N -1.573 118.870 120.500 -0.095 0.000 3.701 155 R HA -0.159 4.181 4.340 0.000 0.000 0.276 155 R C 0.207 176.378 176.300 -0.215 0.000 1.150 155 R CA 0.144 56.173 56.100 -0.118 0.000 0.763 155 R CB -1.853 28.397 30.300 -0.084 0.000 1.147 155 R HN 0.340 nan 8.270 nan 0.000 0.489 156 L N 0.212 121.262 121.223 -0.288 0.000 2.506 156 L HA -0.018 4.322 4.340 0.000 0.000 0.281 156 L C 1.860 178.436 176.870 -0.490 0.000 1.228 156 L CA 1.295 55.770 54.840 -0.609 0.000 0.850 156 L CB 0.237 41.852 42.059 -0.739 0.000 1.110 156 L HN 0.555 nan 8.230 nan 0.000 0.496 157 G N 1.683 110.128 108.800 -0.591 0.000 2.205 157 G HA2 -0.271 3.689 3.960 0.000 0.000 0.269 157 G HA3 -0.271 3.689 3.960 0.000 0.000 0.269 157 G C 1.002 175.733 174.900 -0.281 0.000 0.977 157 G CA 0.617 45.599 45.100 -0.198 0.000 0.652 157 G HN 1.550 nan 8.290 nan 0.000 0.539 158 G N -1.093 107.498 108.800 -0.348 0.000 2.205 158 G HA2 0.150 4.110 3.960 0.000 0.000 0.261 158 G HA3 0.150 4.110 3.960 0.000 0.000 0.261 158 G C 1.112 175.877 174.900 -0.224 0.000 0.980 158 G CA 1.190 46.035 45.100 -0.426 0.000 0.632 158 G HN 2.357 nan 8.290 nan 0.000 0.533 159 A N 0.220 122.949 122.820 -0.151 0.000 2.577 159 A HA 0.427 4.747 4.320 0.000 0.000 0.233 159 A C 1.438 178.996 177.584 -0.044 0.000 1.076 159 A CA 1.347 53.342 52.037 -0.070 0.000 0.767 159 A CB 0.220 19.195 19.000 -0.042 0.000 1.017 159 A HN 0.431 nan 8.150 nan 0.000 0.511 160 E N 0.008 120.200 120.200 -0.014 0.000 2.072 160 E HA -0.139 4.211 4.350 0.000 0.000 0.191 160 E C 0.473 177.068 176.600 -0.008 0.000 0.985 160 E CA 1.037 57.436 56.400 -0.002 0.000 0.801 160 E CB -0.470 29.235 29.700 0.008 0.000 0.750 160 E HN 0.749 nan 8.360 nan 0.000 0.452 161 I N -0.486 120.079 120.570 -0.008 0.000 2.588 161 I HA 0.120 4.290 4.170 0.000 0.000 0.283 161 I C 0.541 176.648 176.117 -0.017 0.000 1.119 161 I CA -0.306 60.989 61.300 -0.008 0.000 1.419 161 I CB 0.698 38.698 38.000 0.000 0.000 1.394 161 I HN -0.220 nan 8.210 nan 0.000 0.562 162 A N 6.036 128.845 122.820 -0.018 0.000 3.004 162 A HA 0.160 4.480 4.320 0.000 0.000 0.252 162 A C 0.991 178.565 177.584 -0.018 0.000 1.802 162 A CA -0.513 51.509 52.037 -0.025 0.000 1.424 162 A CB -1.219 17.768 19.000 -0.023 0.000 1.005 162 A HN 0.824 nan 8.150 nan 0.000 0.631 163 R N -0.079 120.415 120.500 -0.011 0.000 2.801 163 R HA 0.418 4.758 4.340 0.000 0.000 0.273 163 R C -0.487 175.826 176.300 0.022 0.000 1.080 163 R CA 0.551 56.661 56.100 0.016 0.000 1.197 163 R CB 0.018 30.344 30.300 0.044 0.000 1.109 163 R HN 0.323 nan 8.270 nan 0.000 0.535 164 T N -1.471 113.125 114.554 0.070 0.000 3.187 164 T HA 0.249 4.599 4.350 0.000 0.000 0.328 164 T C -0.763 174.094 174.700 0.263 0.000 0.951 164 T CA -1.002 61.162 62.100 0.107 0.000 1.049 164 T CB 1.416 70.309 68.868 0.042 0.000 1.015 164 T HN 0.693 nan 8.240 nan 0.000 0.461 165 E N 1.532 121.976 120.200 0.406 0.000 2.405 165 E HA 0.705 5.055 4.350 0.000 0.000 0.253 165 E C 0.321 177.373 176.600 0.752 0.000 1.257 165 E CA 0.133 56.922 56.400 0.648 0.000 0.960 165 E CB 0.776 30.814 29.700 0.563 0.000 1.077 165 E HN 0.881 nan 8.360 nan 0.000 0.512 166 W N -0.979 120.431 121.300 0.183 0.000 5.025 166 W HA 0.167 4.827 4.660 0.000 0.000 0.160 166 W C -0.954 175.698 176.519 0.221 0.000 3.401 166 W CA -0.118 57.330 57.345 0.173 0.000 1.671 166 W CB 0.190 29.733 29.460 0.138 0.000 1.547 166 W HN 0.503 nan 8.180 nan 0.000 0.854 167 Y N 4.130 123.736 120.300 -1.158 0.000 2.576 167 Y HA -0.128 4.422 4.550 0.000 0.000 0.031 167 Y C -0.099 175.649 175.900 -0.255 0.000 1.769 167 Y CA 0.395 58.023 58.100 -0.788 0.000 1.368 167 Y CB -0.326 37.841 38.460 -0.488 0.000 2.017 167 Y HN 0.583 nan 8.280 nan 0.000 0.265 168 R N 3.973 124.159 120.500 -0.524 0.000 2.912 168 R HA 0.779 5.119 4.340 0.000 0.000 0.262 168 R C -1.304 174.685 176.300 -0.518 0.000 1.057 168 R CA -0.568 55.289 56.100 -0.405 0.000 0.981 168 R CB 2.115 32.401 30.300 -0.024 0.000 1.201 168 R HN 0.728 nan 8.270 nan 0.000 0.484 169 E N 0.330 120.352 120.200 -0.297 0.000 2.647 169 E HA 0.315 4.665 4.350 0.000 0.000 0.320 169 E C -0.766 175.796 176.600 -0.063 0.000 0.951 169 E CA 0.649 56.945 56.400 -0.173 0.000 0.809 169 E CB 1.115 30.681 29.700 -0.225 0.000 1.295 169 E HN 0.878 nan 8.360 nan 0.000 0.407 170 G N 4.396 113.191 108.800 -0.008 0.000 2.731 170 G HA2 -0.106 3.854 3.960 0.000 0.000 0.218 170 G HA3 -0.106 3.854 3.960 0.000 0.000 0.218 170 G C -0.604 174.335 174.900 0.065 0.000 1.349 170 G CA -0.077 45.042 45.100 0.032 0.000 1.225 170 G HN 0.701 nan 8.290 nan 0.000 0.526 171 R N -0.976 119.595 120.500 0.120 0.000 2.644 171 R HA 0.521 4.861 4.340 0.000 0.000 0.257 171 R C -1.759 174.621 176.300 0.132 0.000 1.082 171 R CA -0.052 56.124 56.100 0.127 0.000 0.927 171 R CB 1.747 32.156 30.300 0.181 0.000 1.258 171 R HN 1.736 nan 8.270 nan 0.000 0.459 172 V N 1.320 121.169 119.914 -0.110 0.000 2.763 172 V HA 0.426 4.546 4.120 0.000 0.000 0.257 172 V C -2.474 173.357 176.094 -0.438 0.000 0.906 172 V CA -1.226 60.875 62.300 -0.331 0.000 0.894 172 V CB 1.128 32.828 31.823 -0.206 0.000 1.052 172 V HN 0.753 nan 8.190 nan 0.000 0.491 173 P HA 0.114 nan 4.420 nan 0.000 0.244 173 P C 0.938 178.010 177.300 -0.380 0.000 1.723 173 P CA -0.080 62.783 63.100 -0.394 0.000 1.110 173 P CB 1.260 32.730 31.700 -0.383 0.000 1.972 174 L N 1.747 122.733 121.223 -0.396 0.000 2.351 174 L HA -0.168 4.172 4.340 0.000 0.000 0.220 174 L C 1.709 178.359 176.870 -0.366 0.000 1.127 174 L CA 2.001 56.561 54.840 -0.467 0.000 0.786 174 L CB -0.923 40.766 42.059 -0.617 0.000 0.914 174 L HN 0.259 nan 8.230 nan 0.000 0.443 175 H N -1.724 117.197 119.070 -0.248 0.000 2.547 175 H HA 0.146 4.702 4.556 0.000 0.000 0.272 175 H C 0.517 175.757 175.328 -0.147 0.000 0.971 175 H CA 0.700 56.644 56.048 -0.173 0.000 1.245 175 H CB 0.060 29.738 29.762 -0.140 0.000 1.440 175 H HN 0.401 nan 8.280 nan 0.000 0.540 176 T N 0.283 114.797 114.554 -0.067 0.000 2.751 176 T HA 0.023 4.373 4.350 0.000 0.000 0.290 176 T C 0.703 175.356 174.700 -0.079 0.000 0.919 176 T CA -0.447 61.610 62.100 -0.072 0.000 1.136 176 T CB 0.354 69.158 68.868 -0.108 0.000 0.875 176 T HN 0.108 nan 8.240 nan 0.000 0.532 177 L N 3.960 125.157 121.223 -0.043 0.000 2.974 177 L HA 0.255 4.595 4.340 0.000 0.000 0.250 177 L C 1.192 178.053 176.870 -0.015 0.000 1.376 177 L CA 0.950 55.769 54.840 -0.035 0.000 1.170 177 L CB -1.640 40.408 42.059 -0.017 0.000 1.577 177 L HN 0.860 nan 8.230 nan 0.000 0.429 178 R N 0.428 120.916 120.500 -0.019 0.000 3.025 178 R HA 0.354 4.694 4.340 0.000 0.000 0.235 178 R C -0.706 175.616 176.300 0.036 0.000 1.493 178 R CA 0.530 56.641 56.100 0.017 0.000 0.923 178 R CB 0.233 30.548 30.300 0.026 0.000 1.467 178 R HN 0.084 nan 8.270 nan 0.000 0.395 179 A N 2.612 125.472 122.820 0.066 0.000 2.431 179 A HA 0.170 4.490 4.320 0.000 0.000 0.221 179 A C -0.316 177.448 177.584 0.300 0.000 1.291 179 A CA 0.150 52.307 52.037 0.200 0.000 1.135 179 A CB 0.262 19.152 19.000 -0.183 0.000 1.095 179 A HN 0.702 nan 8.150 nan 0.000 0.461 180 D N 0.705 121.199 120.400 0.157 0.000 2.802 180 D HA -0.173 4.467 4.640 0.000 0.000 0.229 180 D C -0.202 176.200 176.300 0.170 0.000 1.203 180 D CA 1.153 55.236 54.000 0.138 0.000 0.712 180 D CB -0.906 39.968 40.800 0.124 0.000 0.973 180 D HN 0.635 nan 8.370 nan 0.000 0.407 181 I N 0.956 121.588 120.570 0.103 0.000 2.322 181 I HA 0.053 4.223 4.170 0.000 0.000 0.292 181 I C 1.011 177.218 176.117 0.150 0.000 1.060 181 I CA -0.291 61.067 61.300 0.096 0.000 1.309 181 I CB 0.755 38.707 38.000 -0.080 0.000 1.415 181 I HN -0.093 nan 8.210 nan 0.000 0.492 182 D N 5.932 126.454 120.400 0.203 0.000 2.283 182 D HA 0.326 4.966 4.640 0.000 0.000 0.248 182 D C -1.240 175.282 176.300 0.371 0.000 1.072 182 D CA 0.230 54.354 54.000 0.206 0.000 0.929 182 D CB 1.201 42.083 40.800 0.137 0.000 1.182 182 D HN 0.371 nan 8.370 nan 0.000 0.433 183 Y N 1.583 121.934 120.300 0.085 0.000 2.337 183 Y HA 0.322 4.872 4.550 0.000 0.000 0.318 183 Y C -1.847 173.981 175.900 -0.119 0.000 1.258 183 Y CA -0.652 57.447 58.100 -0.002 0.000 1.132 183 Y CB 0.517 39.032 38.460 0.092 0.000 1.307 183 Y HN 0.440 nan 8.280 nan 0.000 0.428 184 N N 1.617 119.805 118.700 -0.853 0.000 2.732 184 N HA 0.788 5.528 4.740 0.000 0.000 0.259 184 N C -1.755 173.288 175.510 -0.778 0.000 1.402 184 N CA -0.642 51.966 53.050 -0.737 0.000 0.829 184 N CB 2.581 40.876 38.487 -0.320 0.000 1.495 184 N HN 0.566 nan 8.380 nan 0.000 0.511 185 T N -0.184 114.079 114.554 -0.485 0.000 2.907 185 T HA 0.689 5.039 4.350 0.000 0.000 0.292 185 T C -1.076 173.517 174.700 -0.178 0.000 1.043 185 T CA -0.742 61.166 62.100 -0.320 0.000 1.003 185 T CB 1.386 70.108 68.868 -0.244 0.000 1.084 185 T HN 0.521 nan 8.240 nan 0.000 0.483 186 S N 0.587 116.214 115.700 -0.123 0.000 2.680 186 S HA 0.227 4.697 4.470 0.000 0.000 0.140 186 S C -0.676 173.894 174.600 -0.051 0.000 1.357 186 S CA -0.964 57.187 58.200 -0.083 0.000 1.201 186 S CB -0.397 62.755 63.200 -0.080 0.000 1.547 186 S HN 0.691 nan 8.310 nan 0.000 0.411 187 E N 2.227 122.412 120.200 -0.025 0.000 2.918 187 E HA 0.149 4.499 4.350 0.000 0.000 0.232 187 E C 0.451 177.082 176.600 0.051 0.000 1.073 187 E CA 0.518 56.938 56.400 0.033 0.000 0.949 187 E CB 0.006 29.759 29.700 0.088 0.000 0.937 187 E HN 0.743 nan 8.360 nan 0.000 0.536 188 A N 4.903 127.747 122.820 0.040 0.000 2.539 188 A HA 0.064 4.384 4.320 0.000 0.000 0.306 188 A C -0.472 177.189 177.584 0.128 0.000 1.392 188 A CA -0.415 51.644 52.037 0.035 0.000 1.060 188 A CB -0.341 18.671 19.000 0.020 0.000 1.134 188 A HN 0.665 nan 8.150 nan 0.000 0.542 189 H N 2.546 121.614 119.070 -0.003 0.000 3.282 189 H HA -0.010 4.546 4.556 0.000 0.000 0.242 189 H C 0.420 175.761 175.328 0.020 0.000 0.880 189 H CA 0.014 56.065 56.048 0.004 0.000 1.392 189 H CB -0.007 29.758 29.762 0.005 0.000 1.525 189 H HN 0.608 nan 8.280 nan 0.000 0.515 190 T N 2.860 117.489 114.554 0.125 0.000 2.940 190 T HA -0.068 4.282 4.350 0.000 0.000 0.309 190 T C 1.607 176.406 174.700 0.166 0.000 1.056 190 T CA -0.149 62.017 62.100 0.109 0.000 1.137 190 T CB 0.862 69.764 68.868 0.055 0.000 0.976 190 T HN 0.607 nan 8.240 nan 0.000 0.547 191 T N 1.933 116.631 114.554 0.240 0.000 3.025 191 T HA -0.066 4.284 4.350 0.000 0.000 0.270 191 T C 0.977 175.792 174.700 0.191 0.000 1.126 191 T CA 1.377 63.611 62.100 0.222 0.000 1.105 191 T CB -0.291 68.733 68.868 0.259 0.000 0.884 191 T HN 0.710 nan 8.240 nan 0.000 0.522 192 Y N -0.449 119.847 120.300 -0.007 0.000 2.581 192 Y HA 0.462 5.012 4.550 0.000 0.000 0.271 192 Y C 1.923 177.807 175.900 -0.027 0.000 1.100 192 Y CA -0.391 57.699 58.100 -0.016 0.000 1.281 192 Y CB 0.745 39.194 38.460 -0.018 0.000 1.237 192 Y HN 0.289 nan 8.280 nan 0.000 0.514 193 G N -0.334 108.551 108.800 0.142 0.000 3.349 193 G HA2 0.446 4.406 3.960 0.000 0.000 0.155 193 G HA3 0.446 4.406 3.960 0.000 0.000 0.155 193 G C -1.402 173.501 174.900 0.005 0.000 1.219 193 G CA -0.165 44.961 45.100 0.043 0.000 1.356 193 G HN -0.200 nan 8.290 nan 0.000 0.687 194 V N 0.592 120.497 119.914 -0.015 0.000 3.040 194 V HA 0.735 4.855 4.120 0.000 0.000 0.312 194 V C -0.971 175.109 176.094 -0.024 0.000 1.115 194 V CA -0.548 61.740 62.300 -0.019 0.000 0.998 194 V CB 2.178 33.974 31.823 -0.045 0.000 1.042 194 V HN 0.572 nan 8.190 nan 0.000 0.433 195 I N 1.800 122.366 120.570 -0.006 0.000 2.586 195 I HA 0.386 4.556 4.170 0.000 0.000 0.281 195 I C 0.400 176.510 176.117 -0.011 0.000 1.145 195 I CA -0.249 61.031 61.300 -0.035 0.000 1.073 195 I CB 1.761 39.720 38.000 -0.068 0.000 1.238 195 I HN 0.809 nan 8.210 nan 0.000 0.461 196 G N 5.911 114.701 108.800 -0.016 0.000 2.360 196 G HA2 0.462 4.422 3.960 0.000 0.000 0.279 196 G HA3 0.462 4.422 3.960 0.000 0.000 0.279 196 G C -0.014 174.873 174.900 -0.022 0.000 1.189 196 G CA -0.116 44.975 45.100 -0.014 0.000 0.941 196 G HN 0.295 nan 8.290 nan 0.000 0.445 197 V N 2.656 122.550 119.914 -0.033 0.000 3.036 197 V HA 0.552 4.672 4.120 0.000 0.000 0.308 197 V C 0.392 176.434 176.094 -0.087 0.000 1.070 197 V CA -0.519 61.757 62.300 -0.039 0.000 1.056 197 V CB 1.549 33.347 31.823 -0.041 0.000 1.084 197 V HN 0.703 nan 8.190 nan 0.000 0.471 198 K N 0.947 121.293 120.400 -0.090 0.000 2.561 198 K HA 0.601 4.921 4.320 0.000 0.000 0.254 198 K C -1.752 174.767 176.600 -0.135 0.000 0.942 198 K CA -0.533 55.663 56.287 -0.151 0.000 0.818 198 K CB 2.462 34.878 32.500 -0.139 0.000 1.306 198 K HN 0.620 nan 8.250 nan 0.000 0.435 199 V N -0.789 119.009 119.914 -0.192 0.000 2.531 199 V HA 0.683 4.803 4.120 0.000 0.000 0.301 199 V C -1.299 174.866 176.094 0.119 0.000 1.034 199 V CA -0.666 61.609 62.300 -0.041 0.000 0.865 199 V CB 1.364 33.152 31.823 -0.058 0.000 0.995 199 V HN 0.698 nan 8.190 nan 0.000 0.424 200 W N 5.516 126.916 121.300 0.166 0.000 2.521 200 W HA 0.709 5.369 4.660 -0.000 0.000 0.310 200 W C -0.908 175.666 176.519 0.092 0.000 1.000 200 W CA -1.403 56.023 57.345 0.137 0.000 1.353 200 W CB 1.759 31.266 29.460 0.079 0.000 1.276 200 W HN 0.570 nan 8.180 nan 0.000 0.417 201 I N 3.942 124.709 120.570 0.329 0.000 2.441 201 I HA 0.283 4.453 4.170 0.000 0.000 0.295 201 I C -0.475 175.797 176.117 0.258 0.000 0.994 201 I CA -1.013 60.420 61.300 0.223 0.000 1.144 201 I CB 1.898 39.986 38.000 0.146 0.000 1.314 201 I HN 0.017 nan 8.210 nan 0.000 0.445 202 F N 7.466 127.437 119.950 0.035 0.000 2.318 202 F HA 0.437 4.964 4.527 0.000 0.000 0.356 202 F C 0.570 176.374 175.800 0.006 0.000 1.109 202 F CA -1.069 56.934 58.000 0.005 0.000 1.234 202 F CB -0.203 38.785 39.000 -0.020 0.000 1.545 202 F HN 0.416 nan 8.300 nan 0.000 0.534 203 K N 2.682 123.093 120.400 0.018 0.000 2.217 203 K HA 0.252 4.572 4.320 0.000 0.000 0.186 203 K C 0.873 177.311 176.600 -0.270 0.000 1.082 203 K CA 0.278 56.488 56.287 -0.127 0.000 1.075 203 K CB -0.787 31.701 32.500 -0.019 0.000 1.448 203 K HN 0.545 nan 8.250 nan 0.000 0.464 204 G N 1.474 110.213 108.800 -0.102 0.000 2.353 204 G HA2 -0.121 3.839 3.960 0.000 0.000 0.239 204 G HA3 -0.121 3.839 3.960 0.000 0.000 0.239 204 G C 0.424 175.314 174.900 -0.017 0.000 1.295 204 G CA -0.014 45.037 45.100 -0.081 0.000 0.884 204 G HN 0.480 nan 8.290 nan 0.000 0.537 205 E N 2.185 122.360 120.200 -0.042 0.000 2.075 205 E HA -0.009 4.341 4.350 0.000 0.000 0.190 205 E C 1.063 177.764 176.600 0.169 0.000 0.969 205 E CA -0.025 56.484 56.400 0.180 0.000 0.815 205 E CB 0.172 29.932 29.700 0.100 0.000 0.776 205 E HN 0.546 nan 8.360 nan 0.000 0.457 206 I N 0.000 120.619 120.570 0.081 0.000 2.984 206 I HA 0.000 4.170 4.170 0.000 0.000 0.288 206 I CA 0.000 61.339 61.300 0.065 0.000 1.566 206 I CB 0.000 38.025 38.000 0.041 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494