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 2wv8_1_A DATA FIRST_RESID 32 DATA SEQUENCE TGDERFYAEH LMPTLQGLLD PESAHRLAVR FTSLGLLPRA RFQDSDMLEV DATA SEQUENCE RVLGHKFRNP VGIAAGFDKH GEAVDGLYKM GFGFVEIGSV TPKPQEGNPR DATA SEQUENCE PRVFRLPEDQ AVINRYGFNS HGLSVVEHRL RARQQKQAKL TEDGLPLGVN DATA SEQUENCE LGKNKTSVDA AEDYAEGVRV LGPLADYLVV NVSSPNTAGL RSLQGKAELR DATA SEQUENCE RLLTKVLQER DGLRRVHRPA VLVKIAPDLT SQDKEDIASV VKELGIDGLI DATA SEQUENCE VTNTTVSRPA GLQGALRSET GGLSGKPLRD LSTQTIREMY ALTQGRVPII DATA SEQUENCE GVGGVSSGQD ALEKIRAGAS LVQLYTALTF WGPPVVGKVK RELEALLKEQ DATA SEQUENCE GFGGVTDAIG ADHRR 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 32 T HA 0.000 nan 4.350 nan 0.000 0.228 32 T C 0.000 174.792 174.700 0.153 0.000 1.109 32 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 32 T CB 0.000 68.652 68.868 -0.360 0.000 0.612 33 G N 2.662 111.677 108.800 0.358 0.000 2.246 33 G HA2 -0.196 3.764 3.960 0.000 0.000 0.273 33 G HA3 -0.196 3.764 3.960 0.000 0.000 0.273 33 G C -0.487 174.486 174.900 0.122 0.000 1.055 33 G CA 0.534 45.732 45.100 0.163 0.000 0.851 33 G HN 0.671 nan 8.290 nan 0.000 0.500 34 D N -0.754 119.812 120.400 0.277 0.000 2.505 34 D HA 0.357 4.997 4.640 0.000 0.000 0.249 34 D C 1.164 177.630 176.300 0.277 0.000 1.082 34 D CA -0.587 53.547 54.000 0.223 0.000 0.839 34 D CB 1.142 42.071 40.800 0.214 0.000 1.317 34 D HN 0.221 nan 8.370 nan 0.000 0.497 35 E N 2.127 122.406 120.200 0.133 0.000 2.049 35 E HA -0.243 4.107 4.350 0.000 0.000 0.198 35 E C 1.863 178.566 176.600 0.172 0.000 1.007 35 E CA 1.305 57.769 56.400 0.105 0.000 0.809 35 E CB 0.212 29.921 29.700 0.015 0.000 0.749 35 E HN 0.416 nan 8.360 nan 0.000 0.450 36 R N -0.135 120.464 120.500 0.165 0.000 2.081 36 R HA -0.161 4.179 4.340 0.000 0.000 0.235 36 R C 2.248 178.722 176.300 0.290 0.000 1.131 36 R CA 1.277 57.482 56.100 0.175 0.000 0.960 36 R CB -0.288 30.099 30.300 0.145 0.000 0.856 36 R HN 0.168 nan 8.270 nan 0.000 0.436 37 F N 0.204 120.280 119.950 0.209 0.000 2.134 37 F HA -0.198 4.329 4.527 0.000 0.000 0.299 37 F C 1.421 177.364 175.800 0.238 0.000 1.097 37 F CA 1.397 59.523 58.000 0.211 0.000 1.264 37 F CB -0.400 38.674 39.000 0.123 0.000 1.001 37 F HN 0.011 nan 8.300 nan 0.000 0.479 38 Y N 0.041 120.382 120.300 0.068 0.000 2.163 38 Y HA -0.051 4.499 4.550 0.000 0.000 0.288 38 Y C 2.624 178.554 175.900 0.052 0.000 1.136 38 Y CA 1.496 59.591 58.100 -0.008 0.000 1.147 38 Y CB -1.190 37.341 38.460 0.119 0.000 0.987 38 Y HN 0.122 nan 8.280 nan 0.000 0.509 39 A N -0.248 122.756 122.820 0.307 0.000 1.930 39 A HA -0.143 4.177 4.320 0.000 0.000 0.217 39 A C 1.965 179.674 177.584 0.209 0.000 1.175 39 A CA 1.783 54.041 52.037 0.369 0.000 0.627 39 A CB -0.396 18.738 19.000 0.224 0.000 0.815 39 A HN 0.506 nan 8.150 nan 0.000 0.443 40 E N -2.259 117.990 120.200 0.081 0.000 2.340 40 E HA 0.020 4.370 4.350 0.000 0.000 0.194 40 E C 1.247 177.588 176.600 -0.431 0.000 0.996 40 E CA 0.782 57.113 56.400 -0.114 0.000 0.869 40 E CB 0.114 29.761 29.700 -0.088 0.000 0.835 40 E HN 0.835 nan 8.360 nan 0.000 0.493 41 H N -1.119 117.810 119.070 -0.235 0.000 2.027 41 H HA 0.084 4.640 4.556 0.000 0.000 0.209 41 H C 1.486 176.555 175.328 -0.432 0.000 0.903 41 H CA -0.146 55.698 56.048 -0.341 0.000 1.078 41 H CB -0.262 29.236 29.762 -0.440 0.000 1.248 41 H HN -0.084 nan 8.280 nan 0.000 0.432 42 L N 0.616 121.462 121.223 -0.629 0.000 1.970 42 L HA -0.146 4.194 4.340 0.000 0.000 0.212 42 L C 1.850 178.559 176.870 -0.268 0.000 1.071 42 L CA 1.888 56.404 54.840 -0.539 0.000 0.751 42 L CB -0.556 40.970 42.059 -0.889 0.000 0.889 42 L HN 0.233 nan 8.230 nan 0.000 0.432 43 M N -0.627 118.871 119.600 -0.170 0.000 2.086 43 M HA -0.098 4.382 4.480 0.000 0.000 0.261 43 M C 0.161 176.434 176.300 -0.045 0.000 1.067 43 M CA 1.834 57.104 55.300 -0.049 0.000 1.116 43 M CB -2.511 30.128 32.600 0.066 0.000 1.348 43 M HN 0.155 nan 8.290 nan 0.000 0.407 44 P HA -0.095 nan 4.420 nan 0.000 0.215 44 P C 1.533 178.806 177.300 -0.045 0.000 1.153 44 P CA 1.521 64.604 63.100 -0.029 0.000 0.853 44 P CB -0.225 31.447 31.700 -0.046 0.000 0.788 45 T N -0.142 114.371 114.554 -0.068 0.000 2.737 45 T HA -0.134 4.216 4.350 0.000 0.000 0.265 45 T C 1.678 176.347 174.700 -0.051 0.000 1.038 45 T CA 0.973 63.040 62.100 -0.054 0.000 1.144 45 T CB -0.963 67.869 68.868 -0.060 0.000 0.866 45 T HN -0.002 nan 8.240 nan 0.000 0.434 46 L N 1.444 122.625 121.223 -0.069 0.000 2.012 46 L HA -0.110 4.230 4.340 0.000 0.000 0.210 46 L C 2.353 179.193 176.870 -0.050 0.000 1.073 46 L CA 1.797 56.598 54.840 -0.066 0.000 0.748 46 L CB -0.755 41.254 42.059 -0.084 0.000 0.891 46 L HN 0.261 nan 8.230 nan 0.000 0.431 47 Q N -0.927 118.845 119.800 -0.047 0.000 2.291 47 Q HA -0.066 4.274 4.340 0.000 0.000 0.205 47 Q C 1.929 177.915 176.000 -0.024 0.000 0.970 47 Q CA 0.977 56.757 55.803 -0.040 0.000 0.876 47 Q CB -0.353 28.364 28.738 -0.035 0.000 0.935 47 Q HN 0.708 nan 8.270 nan 0.000 0.455 48 G N 0.155 108.942 108.800 -0.021 0.000 2.623 48 G HA2 -0.036 3.924 3.960 0.000 0.000 0.214 48 G HA3 -0.036 3.924 3.960 0.000 0.000 0.214 48 G C 1.268 176.161 174.900 -0.012 0.000 1.138 48 G CA 0.087 45.179 45.100 -0.013 0.000 0.794 48 G HN 0.154 nan 8.290 nan 0.000 0.535 49 L N -0.845 120.367 121.223 -0.018 0.000 2.470 49 L HA 0.438 4.778 4.340 0.000 0.000 0.219 49 L C 0.400 177.262 176.870 -0.014 0.000 1.071 49 L CA 0.204 55.036 54.840 -0.013 0.000 0.850 49 L CB 0.182 42.232 42.059 -0.015 0.000 1.040 49 L HN 0.018 nan 8.230 nan 0.000 0.475 50 L N 0.208 121.419 121.223 -0.020 0.000 2.381 50 L HA 0.322 4.662 4.340 0.000 0.000 0.268 50 L C -0.706 176.148 176.870 -0.027 0.000 0.997 50 L CA -1.024 53.805 54.840 -0.019 0.000 0.818 50 L CB 1.981 44.029 42.059 -0.019 0.000 1.310 50 L HN 0.068 nan 8.230 nan 0.000 0.416 51 D N 2.204 122.586 120.400 -0.029 0.000 2.360 51 D HA 0.066 4.706 4.640 0.000 0.000 0.242 51 D C -2.014 174.252 176.300 -0.057 0.000 1.184 51 D CA -1.308 52.662 54.000 -0.049 0.000 0.930 51 D CB 1.022 41.785 40.800 -0.063 0.000 1.161 51 D HN 0.263 nan 8.370 nan 0.000 0.447 52 P HA -0.232 nan 4.420 nan 0.000 0.216 52 P C 1.318 178.612 177.300 -0.010 0.000 1.153 52 P CA 1.486 64.534 63.100 -0.085 0.000 0.858 52 P CB 0.183 31.792 31.700 -0.153 0.000 0.789 53 E N -0.073 120.105 120.200 -0.038 0.000 2.106 53 E HA -0.109 4.241 4.350 0.000 0.000 0.192 53 E C 2.089 178.758 176.600 0.116 0.000 0.984 53 E CA 1.244 57.691 56.400 0.078 0.000 0.806 53 E CB -0.231 29.468 29.700 -0.001 0.000 0.750 53 E HN 0.092 nan 8.360 nan 0.000 0.458 54 S N 0.308 116.035 115.700 0.045 0.000 2.368 54 S HA -0.133 4.337 4.470 0.000 0.000 0.225 54 S C 2.018 176.646 174.600 0.046 0.000 1.030 54 S CA 0.919 59.144 58.200 0.041 0.000 0.999 54 S CB -0.219 62.989 63.200 0.013 0.000 0.844 54 S HN 0.486 nan 8.310 nan 0.000 0.459 55 A N 1.090 123.934 122.820 0.041 0.000 1.933 55 A HA -0.172 4.148 4.320 0.000 0.000 0.218 55 A C 1.870 179.506 177.584 0.087 0.000 1.175 55 A CA 2.068 54.125 52.037 0.033 0.000 0.628 55 A CB -0.924 18.080 19.000 0.007 0.000 0.814 55 A HN 0.620 nan 8.150 nan 0.000 0.444 56 H N -0.122 118.972 119.070 0.040 0.000 2.293 56 H HA -0.043 4.514 4.556 0.000 0.000 0.300 56 H C 2.236 177.559 175.328 -0.009 0.000 1.082 56 H CA 2.110 58.195 56.048 0.062 0.000 1.308 56 H CB -0.134 29.677 29.762 0.082 0.000 1.375 56 H HN 0.419 nan 8.280 nan 0.000 0.495 57 R N -0.153 120.315 120.500 -0.053 0.000 2.081 57 R HA -0.107 4.233 4.340 0.000 0.000 0.235 57 R C 2.597 178.856 176.300 -0.068 0.000 1.131 57 R CA 1.388 57.423 56.100 -0.109 0.000 0.960 57 R CB -0.494 29.817 30.300 0.018 0.000 0.856 57 R HN 0.371 nan 8.270 nan 0.000 0.436 58 L N 0.451 121.674 121.223 -0.001 0.000 2.056 58 L HA -0.139 4.201 4.340 0.000 0.000 0.207 58 L C 2.421 179.342 176.870 0.086 0.000 1.078 58 L CA 1.329 56.205 54.840 0.060 0.000 0.749 58 L CB -0.343 41.726 42.059 0.017 0.000 0.901 58 L HN 0.203 nan 8.230 nan 0.000 0.433 59 A N -0.810 122.024 122.820 0.024 0.000 1.902 59 A HA -0.166 4.154 4.320 0.000 0.000 0.217 59 A C 2.180 179.840 177.584 0.127 0.000 1.181 59 A CA 1.818 53.922 52.037 0.111 0.000 0.623 59 A CB -0.883 18.251 19.000 0.223 0.000 0.818 59 A HN 0.309 nan 8.150 nan 0.000 0.443 60 V N 0.139 119.967 119.914 -0.144 0.000 2.343 60 V HA -0.277 3.843 4.120 0.000 0.000 0.247 60 V C 2.660 178.738 176.094 -0.026 0.000 1.051 60 V CA 2.201 64.357 62.300 -0.239 0.000 1.036 60 V CB -0.824 30.695 31.823 -0.506 0.000 0.654 60 V HN 0.520 nan 8.190 nan 0.000 0.451 61 R N -0.948 119.576 120.500 0.039 0.000 2.080 61 R HA -0.159 4.181 4.340 0.000 0.000 0.236 61 R C 2.278 178.659 176.300 0.134 0.000 1.137 61 R CA 1.938 58.090 56.100 0.087 0.000 0.943 61 R CB -0.606 29.770 30.300 0.127 0.000 0.846 61 R HN 0.406 nan 8.270 nan 0.000 0.431 62 F N 0.927 120.893 119.950 0.026 0.000 2.134 62 F HA -0.187 4.340 4.527 0.000 0.000 0.299 62 F C 2.651 178.488 175.800 0.062 0.000 1.097 62 F CA 1.520 59.551 58.000 0.051 0.000 1.264 62 F CB -0.719 38.326 39.000 0.074 0.000 1.001 62 F HN 0.024 nan 8.300 nan 0.000 0.479 63 T N -0.828 113.886 114.554 0.265 0.000 2.777 63 T HA -0.182 4.168 4.350 0.000 0.000 0.266 63 T C 2.277 177.045 174.700 0.113 0.000 1.040 63 T CA 1.634 63.850 62.100 0.194 0.000 1.141 63 T CB -0.626 68.388 68.868 0.243 0.000 0.868 63 T HN 0.393 nan 8.240 nan 0.000 0.444 64 S N 1.735 117.478 115.700 0.072 0.000 2.419 64 S HA 0.016 4.486 4.470 0.000 0.000 0.233 64 S C 1.835 176.448 174.600 0.021 0.000 1.016 64 S CA 0.810 59.029 58.200 0.031 0.000 0.974 64 S CB -0.693 62.511 63.200 0.006 0.000 0.786 64 S HN 0.477 nan 8.310 nan 0.000 0.492 65 L N 0.827 122.055 121.223 0.007 0.000 2.592 65 L HA 0.335 4.675 4.340 0.000 0.000 0.227 65 L C 1.815 178.685 176.870 0.001 0.000 1.127 65 L CA 0.284 55.109 54.840 -0.025 0.000 0.884 65 L CB -0.678 41.318 42.059 -0.105 0.000 1.065 65 L HN 0.576 nan 8.230 nan 0.000 0.457 66 G N 0.975 109.801 108.800 0.043 0.000 2.153 66 G HA2 -0.293 3.667 3.960 0.000 0.000 0.252 66 G HA3 -0.293 3.667 3.960 0.000 0.000 0.252 66 G C 0.277 175.220 174.900 0.072 0.000 0.994 66 G CA -0.142 44.995 45.100 0.061 0.000 0.698 66 G HN 0.292 nan 8.290 nan 0.000 0.521 67 L N 0.687 121.960 121.223 0.083 0.000 2.399 67 L HA 0.508 4.848 4.340 0.000 0.000 0.257 67 L C 0.606 177.617 176.870 0.235 0.000 1.236 67 L CA -0.086 54.831 54.840 0.128 0.000 1.144 67 L CB -0.116 41.972 42.059 0.049 0.000 1.379 67 L HN 0.149 nan 8.230 nan 0.000 0.414 68 L N 2.371 123.694 121.223 0.166 0.000 2.333 68 L HA 0.675 5.015 4.340 0.000 0.000 0.263 68 L C -2.001 174.943 176.870 0.123 0.000 1.014 68 L CA -1.892 53.040 54.840 0.154 0.000 0.820 68 L CB 1.789 43.910 42.059 0.103 0.000 1.352 68 L HN 0.227 nan 8.230 nan 0.000 0.421 69 P HA 0.232 nan 4.420 nan 0.000 0.276 69 P C -0.738 176.579 177.300 0.028 0.000 1.244 69 P CA -0.669 62.476 63.100 0.075 0.000 0.801 69 P CB 0.724 32.431 31.700 0.012 0.000 1.006 70 R N 0.233 120.754 120.500 0.036 0.000 2.587 70 R HA 0.012 4.352 4.340 0.000 0.000 0.268 70 R C 1.412 177.720 176.300 0.012 0.000 0.978 70 R CA 0.500 56.616 56.100 0.027 0.000 1.097 70 R CB 0.105 30.423 30.300 0.029 0.000 0.917 70 R HN 0.618 nan 8.270 nan 0.000 0.414 71 A N 3.610 126.444 122.820 0.023 0.000 1.861 71 A HA -0.072 4.249 4.320 0.000 0.000 0.212 71 A C 1.238 178.859 177.584 0.061 0.000 1.199 71 A CA 1.322 53.377 52.037 0.030 0.000 0.613 71 A CB -0.001 19.023 19.000 0.041 0.000 0.846 71 A HN 1.023 nan 8.150 nan 0.000 0.446 72 R N -3.069 117.462 120.500 0.051 0.000 1.206 72 R HA -0.270 4.070 4.340 0.000 0.000 0.020 72 R C 0.414 176.752 176.300 0.064 0.000 0.960 72 R CA 1.611 57.742 56.100 0.051 0.000 1.963 72 R CB -2.160 28.175 30.300 0.058 0.000 0.163 72 R HN 0.602 nan 8.270 nan 0.000 0.724 73 F N 5.092 125.031 119.950 -0.019 0.000 2.604 73 F HA -0.084 4.443 4.527 0.000 0.000 0.393 73 F C 0.446 176.242 175.800 -0.007 0.000 1.043 73 F CA 0.785 58.776 58.000 -0.016 0.000 1.227 73 F CB 0.452 39.437 39.000 -0.026 0.000 1.016 73 F HN 0.043 nan 8.300 nan 0.000 0.556 74 Q N 5.557 124.877 119.800 -0.800 0.000 2.340 74 Q HA 0.153 4.493 4.340 0.000 0.000 0.259 74 Q C -0.776 174.741 176.000 -0.806 0.000 0.964 74 Q CA -0.645 54.819 55.803 -0.565 0.000 0.900 74 Q CB 1.093 29.627 28.738 -0.339 0.000 1.228 74 Q HN 0.565 nan 8.270 nan 0.000 0.449 75 D N 1.792 121.982 120.400 -0.350 0.000 2.434 75 D HA 0.008 4.648 4.640 0.000 0.000 0.252 75 D C 0.448 176.686 176.300 -0.103 0.000 1.185 75 D CA 0.426 54.367 54.000 -0.099 0.000 0.886 75 D CB 0.675 41.528 40.800 0.088 0.000 1.148 75 D HN 0.421 nan 8.370 nan 0.000 0.483 76 S N 1.431 117.101 115.700 -0.050 0.000 2.672 76 S HA 0.199 4.669 4.470 0.000 0.000 0.276 76 S C 0.744 175.363 174.600 0.032 0.000 1.207 76 S CA -0.781 57.406 58.200 -0.022 0.000 1.002 76 S CB 1.505 64.702 63.200 -0.004 0.000 0.998 76 S HN 0.170 nan 8.310 nan 0.000 0.542 77 D N 0.778 121.193 120.400 0.025 0.000 2.221 77 D HA -0.083 4.557 4.640 0.000 0.000 0.204 77 D C 1.697 178.030 176.300 0.055 0.000 0.982 77 D CA 1.301 55.324 54.000 0.038 0.000 0.857 77 D CB -0.385 40.432 40.800 0.028 0.000 0.934 77 D HN 0.561 nan 8.370 nan 0.000 0.475 78 M N -0.331 119.306 119.600 0.062 0.000 2.279 78 M HA -0.100 4.380 4.480 0.000 0.000 0.264 78 M C 1.682 178.031 176.300 0.081 0.000 1.062 78 M CA 0.982 56.326 55.300 0.073 0.000 1.099 78 M CB -0.034 32.616 32.600 0.083 0.000 1.394 78 M HN 0.036 nan 8.290 nan 0.000 0.426 79 L N -0.781 120.503 121.223 0.101 0.000 2.558 79 L HA 0.065 4.405 4.340 0.000 0.000 0.225 79 L C 1.018 177.957 176.870 0.114 0.000 1.128 79 L CA -0.161 54.748 54.840 0.115 0.000 0.868 79 L CB -0.366 41.794 42.059 0.168 0.000 1.006 79 L HN 0.253 nan 8.230 nan 0.000 0.454 80 E N 1.213 121.474 120.200 0.102 0.000 2.384 80 E HA 0.239 4.589 4.350 0.000 0.000 0.266 80 E C -1.144 175.515 176.600 0.097 0.000 1.012 80 E CA -0.125 56.342 56.400 0.111 0.000 0.901 80 E CB 0.984 30.737 29.700 0.088 0.000 0.967 80 E HN -0.127 nan 8.360 nan 0.000 0.435 81 V N 5.388 125.381 119.914 0.132 0.000 2.709 81 V HA 0.415 4.535 4.120 0.000 0.000 0.308 81 V C -0.574 175.617 176.094 0.163 0.000 1.062 81 V CA -1.001 61.351 62.300 0.086 0.000 0.901 81 V CB 1.942 33.755 31.823 -0.018 0.000 1.003 81 V HN 0.642 nan 8.190 nan 0.000 0.425 82 R N 2.801 123.363 120.500 0.102 0.000 2.288 82 R HA 0.818 5.158 4.340 0.000 0.000 0.326 82 R C -0.995 175.354 176.300 0.082 0.000 0.959 82 R CA -0.358 55.819 56.100 0.128 0.000 0.834 82 R CB 1.579 31.922 30.300 0.072 0.000 1.157 82 R HN 0.530 nan 8.270 nan 0.000 0.470 83 V N 3.491 123.490 119.914 0.141 0.000 3.264 83 V HA 0.274 4.394 4.120 0.000 0.000 0.294 83 V C 0.011 176.192 176.094 0.144 0.000 1.429 83 V CA -0.788 61.540 62.300 0.046 0.000 1.053 83 V CB 1.808 33.561 31.823 -0.116 0.000 1.128 83 V HN 0.867 nan 8.190 nan 0.000 0.452 84 L N 3.835 125.094 121.223 0.060 0.000 4.179 84 L HA -0.206 4.134 4.340 0.000 0.000 0.418 84 L C 1.258 178.196 176.870 0.114 0.000 1.168 84 L CA 1.005 55.906 54.840 0.101 0.000 0.972 84 L CB -1.648 40.496 42.059 0.142 0.000 2.005 84 L HN 1.703 nan 8.230 nan 0.000 0.935 85 G N -1.342 107.460 108.800 0.004 0.000 2.143 85 G HA2 -0.258 3.702 3.960 0.000 0.000 0.248 85 G HA3 -0.258 3.702 3.960 0.000 0.000 0.248 85 G C 0.112 174.733 174.900 -0.466 0.000 0.991 85 G CA 0.521 45.505 45.100 -0.192 0.000 0.689 85 G HN 0.628 nan 8.290 nan 0.000 0.522 86 H N -1.118 118.004 119.070 0.086 0.000 2.985 86 H HA 0.506 5.062 4.556 0.000 0.000 0.360 86 H C -0.404 174.955 175.328 0.052 0.000 1.221 86 H CA -0.634 55.414 56.048 -0.000 0.000 1.121 86 H CB 1.835 31.507 29.762 -0.150 0.000 1.854 86 H HN 0.229 nan 8.280 nan 0.000 0.551 87 K N 1.521 121.964 120.400 0.071 0.000 2.159 87 K HA 0.390 4.710 4.320 0.000 0.000 0.266 87 K C -1.427 175.144 176.600 -0.049 0.000 0.975 87 K CA -0.419 55.923 56.287 0.091 0.000 0.865 87 K CB 0.625 33.150 32.500 0.042 0.000 1.087 87 K HN 0.202 nan 8.250 nan 0.000 0.446 88 F N 3.642 123.619 119.950 0.044 0.000 2.427 88 F HA 0.362 4.889 4.527 0.000 0.000 0.348 88 F C 1.355 177.205 175.800 0.085 0.000 1.125 88 F CA -0.902 57.136 58.000 0.064 0.000 0.989 88 F CB 1.637 40.645 39.000 0.014 0.000 1.165 88 F HN 0.658 nan 8.300 nan 0.000 0.442 89 R N 2.201 122.827 120.500 0.209 0.000 2.103 89 R HA -0.200 4.140 4.340 0.000 0.000 0.242 89 R C -0.247 176.178 176.300 0.209 0.000 1.142 89 R CA 1.956 58.156 56.100 0.165 0.000 0.960 89 R CB -0.079 30.295 30.300 0.124 0.000 0.858 89 R HN 0.883 nan 8.270 nan 0.000 0.439 90 N N -2.645 116.226 118.700 0.286 0.000 2.494 90 N HA 0.196 4.936 4.740 0.000 0.000 0.270 90 N C -2.610 173.102 175.510 0.337 0.000 1.285 90 N CA -1.585 51.626 53.050 0.268 0.000 0.812 90 N CB 2.134 40.773 38.487 0.253 0.000 1.557 90 N HN -0.291 nan 8.380 nan 0.000 0.487 91 P HA 0.100 nan 4.420 nan 0.000 0.255 91 P C -0.713 176.816 177.300 0.382 0.000 1.301 91 P CA 0.141 63.386 63.100 0.242 0.000 0.817 91 P CB 0.220 31.973 31.700 0.087 0.000 1.259 92 V N 0.578 120.706 119.914 0.356 0.000 2.333 92 V HA 0.610 4.730 4.120 0.000 0.000 0.274 92 V C 0.920 177.152 176.094 0.230 0.000 1.028 92 V CA -0.405 62.056 62.300 0.269 0.000 0.851 92 V CB 1.053 32.966 31.823 0.150 0.000 1.000 92 V HN 0.104 nan 8.190 nan 0.000 0.456 93 G N 3.421 112.093 108.800 -0.213 0.000 2.568 93 G HA2 0.680 4.641 3.960 0.000 0.000 0.313 93 G HA3 0.680 4.641 3.960 0.000 0.000 0.313 93 G C -1.163 173.314 174.900 -0.704 0.000 1.227 93 G CA -0.807 43.737 45.100 -0.926 0.000 0.979 93 G HN 0.576 nan 8.290 nan 0.000 0.486 94 I N 1.300 121.158 120.570 -1.186 0.000 2.325 94 I HA 0.614 4.784 4.170 0.000 0.000 0.291 94 I C 0.815 176.578 176.117 -0.590 0.000 1.019 94 I CA -0.616 59.948 61.300 -1.226 0.000 1.302 94 I CB 0.665 37.689 38.000 -1.627 0.000 1.401 94 I HN 0.657 nan 8.210 nan 0.000 0.485 95 A N 6.303 128.921 122.820 -0.337 0.000 2.406 95 A HA 0.684 5.005 4.320 0.000 0.000 0.243 95 A C 0.507 178.014 177.584 -0.129 0.000 1.082 95 A CA -0.012 51.952 52.037 -0.123 0.000 0.786 95 A CB -0.174 18.851 19.000 0.041 0.000 1.029 95 A HN 1.125 nan 8.150 nan 0.000 0.495 96 A N -0.391 122.416 122.820 -0.023 0.000 2.466 96 A HA 0.495 4.815 4.320 0.000 0.000 0.238 96 A C 1.554 179.134 177.584 -0.006 0.000 1.074 96 A CA 0.886 52.905 52.037 -0.030 0.000 0.774 96 A CB -0.479 18.544 19.000 0.038 0.000 1.015 96 A HN 2.715 nan 8.150 nan 0.000 0.498 97 G N -0.202 108.547 108.800 -0.084 0.000 2.307 97 G HA2 -0.270 3.690 3.960 0.000 0.000 0.210 97 G HA3 -0.270 3.690 3.960 0.000 0.000 0.210 97 G C 0.866 175.642 174.900 -0.207 0.000 1.005 97 G CA 0.897 45.967 45.100 -0.049 0.000 0.634 97 G HN 1.279 nan 8.290 nan 0.000 0.496 98 F N 2.060 121.617 119.950 -0.655 0.000 2.149 98 F HA 0.364 4.891 4.527 -0.000 0.000 0.294 98 F C 0.904 176.552 175.800 -0.253 0.000 1.095 98 F CA 1.568 59.211 58.000 -0.596 0.000 1.276 98 F CB 0.373 38.815 39.000 -0.930 0.000 1.023 98 F HN 0.069 nan 8.300 nan 0.000 0.480 99 D N 0.475 120.647 120.400 -0.379 0.000 2.514 99 D HA 0.150 4.790 4.640 0.000 0.000 0.267 99 D C 0.792 176.849 176.300 -0.405 0.000 1.165 99 D CA -0.018 53.729 54.000 -0.422 0.000 0.958 99 D CB 0.398 41.048 40.800 -0.250 0.000 0.992 99 D HN 0.184 nan 8.370 nan 0.000 0.506 100 K N 0.172 120.227 120.400 -0.576 0.000 2.147 100 K HA -0.089 4.231 4.320 0.000 0.000 0.205 100 K C 0.734 176.934 176.600 -0.668 0.000 1.049 100 K CA 0.932 56.815 56.287 -0.673 0.000 0.936 100 K CB 0.209 32.174 32.500 -0.892 0.000 0.722 100 K HN 0.480 nan 8.250 nan 0.000 0.446 101 H N -1.216 117.673 119.070 -0.302 0.000 2.592 101 H HA 0.209 4.765 4.556 0.000 0.000 0.279 101 H C 0.684 175.909 175.328 -0.172 0.000 1.089 101 H CA 0.386 56.254 56.048 -0.300 0.000 1.150 101 H CB 0.683 30.066 29.762 -0.632 0.000 1.575 101 H HN 0.307 nan 8.280 nan 0.000 0.547 102 G N 2.092 110.821 108.800 -0.119 0.000 2.295 102 G HA2 -0.312 3.648 3.960 0.000 0.000 0.287 102 G HA3 -0.312 3.648 3.960 0.000 0.000 0.287 102 G C 0.589 175.461 174.900 -0.046 0.000 1.055 102 G CA 0.534 45.584 45.100 -0.083 0.000 0.922 102 G HN 0.530 nan 8.290 nan 0.000 0.503 103 E N -0.767 119.394 120.200 -0.066 0.000 2.452 103 E HA 0.408 4.758 4.350 0.000 0.000 0.197 103 E C 1.871 178.446 176.600 -0.042 0.000 1.022 103 E CA 0.589 56.969 56.400 -0.033 0.000 0.890 103 E CB 0.465 30.152 29.700 -0.022 0.000 0.918 103 E HN 0.779 nan 8.360 nan 0.000 0.496 104 A N 0.543 123.322 122.820 -0.068 0.000 2.594 104 A HA 0.242 4.562 4.320 0.000 0.000 0.292 104 A C 1.463 179.019 177.584 -0.047 0.000 1.026 104 A CA -0.252 51.766 52.037 -0.032 0.000 0.983 104 A CB 0.058 19.054 19.000 -0.007 0.000 1.233 104 A HN 0.025 nan 8.150 nan 0.000 0.519 105 V N 0.446 120.311 119.914 -0.082 0.000 2.252 105 V HA -0.287 3.833 4.120 0.000 0.000 0.249 105 V C 2.206 178.201 176.094 -0.164 0.000 1.056 105 V CA 2.584 64.781 62.300 -0.172 0.000 1.022 105 V CB -0.496 31.266 31.823 -0.101 0.000 0.641 105 V HN 0.584 nan 8.190 nan 0.000 0.445 106 D N 0.454 120.870 120.400 0.027 0.000 2.144 106 D HA -0.123 4.517 4.640 0.000 0.000 0.199 106 D C 2.179 178.551 176.300 0.119 0.000 0.984 106 D CA 1.724 55.816 54.000 0.153 0.000 0.834 106 D CB -0.402 40.477 40.800 0.131 0.000 0.955 106 D HN 0.530 nan 8.370 nan 0.000 0.465 107 G N 0.816 109.657 108.800 0.068 0.000 2.422 107 G HA2 -0.160 3.800 3.960 0.000 0.000 0.218 107 G HA3 -0.160 3.800 3.960 0.000 0.000 0.218 107 G C 1.830 176.789 174.900 0.097 0.000 1.140 107 G CA 0.107 45.259 45.100 0.087 0.000 0.775 107 G HN 0.222 nan 8.290 nan 0.000 0.545 108 L N -1.153 120.094 121.223 0.040 0.000 2.109 108 L HA 0.022 4.362 4.340 0.000 0.000 0.207 108 L C 2.587 179.546 176.870 0.149 0.000 1.086 108 L CA 0.720 55.609 54.840 0.082 0.000 0.760 108 L CB -0.348 41.651 42.059 -0.100 0.000 0.910 108 L HN 0.240 nan 8.230 nan 0.000 0.437 109 Y N -0.038 120.357 120.300 0.158 0.000 2.242 109 Y HA -0.270 4.280 4.550 0.000 0.000 0.291 109 Y C 2.721 178.680 175.900 0.098 0.000 1.137 109 Y CA 1.086 59.269 58.100 0.138 0.000 1.181 109 Y CB -0.056 38.460 38.460 0.093 0.000 0.989 109 Y HN 0.086 nan 8.280 nan 0.000 0.527 110 K N 0.584 121.121 120.400 0.228 0.000 2.147 110 K HA -0.218 4.102 4.320 0.000 0.000 0.205 110 K C 2.085 178.736 176.600 0.086 0.000 1.049 110 K CA 1.210 57.580 56.287 0.138 0.000 0.936 110 K CB -0.190 32.377 32.500 0.112 0.000 0.722 110 K HN 0.299 nan 8.250 nan 0.000 0.446 111 M N -0.917 118.727 119.600 0.074 0.000 2.460 111 M HA -0.056 4.424 4.480 0.000 0.000 0.263 111 M C 0.725 176.932 176.300 -0.155 0.000 1.071 111 M CA 1.658 56.938 55.300 -0.034 0.000 1.096 111 M CB 0.329 32.917 32.600 -0.021 0.000 1.408 111 M HN 0.489 nan 8.290 nan 0.000 0.463 112 G N -0.641 108.120 108.800 -0.066 0.000 2.205 112 G HA2 -0.194 3.766 3.960 0.000 0.000 0.180 112 G HA3 -0.194 3.766 3.960 0.000 0.000 0.180 112 G C -0.066 174.789 174.900 -0.076 0.000 1.004 112 G CA -0.613 44.440 45.100 -0.078 0.000 0.670 112 G HN 0.381 nan 8.290 nan 0.000 0.496 113 F N 1.357 121.354 119.950 0.077 0.000 2.529 113 F HA 0.430 4.957 4.527 0.000 0.000 0.365 113 F C 1.892 177.827 175.800 0.225 0.000 1.102 113 F CA 0.924 58.963 58.000 0.064 0.000 1.271 113 F CB 1.286 40.240 39.000 -0.076 0.000 1.120 113 F HN 0.022 nan 8.300 nan 0.000 0.579 114 G N 3.272 112.353 108.800 0.468 0.000 2.511 114 G HA2 0.038 3.998 3.960 0.000 0.000 0.217 114 G HA3 0.038 3.998 3.960 0.000 0.000 0.217 114 G C -0.217 175.141 174.900 0.763 0.000 1.133 114 G CA 0.294 45.728 45.100 0.556 0.000 0.792 114 G HN 0.610 nan 8.290 nan 0.000 0.539 115 F N -2.774 117.467 119.950 0.485 0.000 2.703 115 F HA 0.688 5.215 4.527 -0.000 0.000 0.308 115 F C -1.463 174.489 175.800 0.254 0.000 1.126 115 F CA -1.634 56.651 58.000 0.475 0.000 0.959 115 F CB 1.424 40.772 39.000 0.580 0.000 1.297 115 F HN -0.165 nan 8.300 nan 0.000 0.441 116 V N 1.361 121.378 119.914 0.172 0.000 2.540 116 V HA 0.482 4.602 4.120 0.000 0.000 0.302 116 V C -0.954 175.100 176.094 -0.067 0.000 1.035 116 V CA -0.584 61.594 62.300 -0.202 0.000 0.873 116 V CB 1.706 33.246 31.823 -0.472 0.000 0.992 116 V HN 0.876 nan 8.190 nan 0.000 0.428 117 E N 4.612 124.730 120.200 -0.137 0.000 2.165 117 E HA 0.582 4.932 4.350 0.000 0.000 0.266 117 E C -0.763 175.751 176.600 -0.144 0.000 0.889 117 E CA -0.675 55.677 56.400 -0.080 0.000 0.756 117 E CB 1.532 31.280 29.700 0.079 0.000 1.131 117 E HN 0.757 nan 8.360 nan 0.000 0.411 118 I N 1.974 122.453 120.570 -0.151 0.000 2.577 118 I HA 0.665 4.835 4.170 0.000 0.000 0.300 118 I C 1.232 177.261 176.117 -0.148 0.000 0.990 118 I CA -0.236 60.968 61.300 -0.161 0.000 1.283 118 I CB 1.285 39.193 38.000 -0.153 0.000 1.411 118 I HN 0.774 nan 8.210 nan 0.000 0.515 119 G N 4.187 112.870 108.800 -0.194 0.000 2.669 119 G HA2 -0.383 3.577 3.960 0.000 0.000 0.365 119 G HA3 -0.383 3.577 3.960 0.000 0.000 0.365 119 G C 0.409 175.233 174.900 -0.126 0.000 1.119 119 G CA 1.079 46.053 45.100 -0.209 0.000 0.908 119 G HN 1.532 nan 8.290 nan 0.000 0.615 120 S N -2.512 113.106 115.700 -0.137 0.000 2.797 120 S HA 0.244 4.714 4.470 0.000 0.000 0.306 120 S C -0.701 173.749 174.600 -0.250 0.000 0.458 120 S CA -0.005 58.100 58.200 -0.158 0.000 0.571 120 S CB -0.564 62.607 63.200 -0.048 0.000 0.861 120 S HN 1.457 nan 8.310 nan 0.000 0.648 121 V N 4.567 124.343 119.914 -0.229 0.000 2.483 121 V HA 0.775 4.895 4.120 0.000 0.000 0.295 121 V C 0.870 176.805 176.094 -0.266 0.000 1.035 121 V CA -0.296 61.891 62.300 -0.189 0.000 0.896 121 V CB 1.846 33.602 31.823 -0.111 0.000 0.986 121 V HN 0.892 nan 8.190 nan 0.000 0.447 122 T N 2.002 116.418 114.554 -0.230 0.000 2.929 122 T HA 0.456 4.806 4.350 0.000 0.000 0.284 122 T C -2.036 172.578 174.700 -0.143 0.000 1.014 122 T CA -2.071 59.884 62.100 -0.242 0.000 1.051 122 T CB 2.064 70.815 68.868 -0.196 0.000 1.028 122 T HN 0.348 nan 8.240 nan 0.000 0.485 123 P HA -0.063 nan 4.420 nan 0.000 0.213 123 P C -0.103 177.165 177.300 -0.054 0.000 1.170 123 P CA 1.345 64.390 63.100 -0.091 0.000 0.902 123 P CB 0.086 31.731 31.700 -0.092 0.000 0.789 124 K N -1.556 118.818 120.400 -0.043 0.000 2.123 124 K HA 0.413 4.733 4.320 0.000 0.000 0.248 124 K C -2.507 174.088 176.600 -0.009 0.000 0.969 124 K CA -2.515 53.760 56.287 -0.020 0.000 0.882 124 K CB -0.507 31.984 32.500 -0.014 0.000 1.080 124 K HN -0.145 nan 8.250 nan 0.000 0.441 125 P HA 0.067 nan 4.420 nan 0.000 0.272 125 P C -1.378 175.938 177.300 0.026 0.000 1.223 125 P CA -0.312 62.798 63.100 0.017 0.000 0.784 125 P CB 0.557 32.257 31.700 0.000 0.000 0.923 126 Q N -0.333 119.497 119.800 0.050 0.000 2.426 126 Q HA 0.331 4.671 4.340 0.000 0.000 0.278 126 Q C -0.307 175.745 176.000 0.087 0.000 1.007 126 Q CA -0.725 55.115 55.803 0.062 0.000 0.850 126 Q CB 1.414 30.195 28.738 0.071 0.000 1.427 126 Q HN 0.272 nan 8.270 nan 0.000 0.391 127 E N 1.262 121.509 120.200 0.077 0.000 2.285 127 E HA 0.146 4.496 4.350 0.000 0.000 0.194 127 E C 0.720 177.391 176.600 0.118 0.000 0.997 127 E CA 0.799 57.253 56.400 0.089 0.000 0.845 127 E CB 0.114 29.851 29.700 0.061 0.000 0.782 127 E HN 0.867 nan 8.360 nan 0.000 0.491 128 G N 1.444 110.316 108.800 0.120 0.000 2.660 128 G HA2 -0.213 3.747 3.960 0.000 0.000 0.215 128 G HA3 -0.213 3.747 3.960 0.000 0.000 0.215 128 G C -0.544 174.406 174.900 0.084 0.000 1.345 128 G CA -0.527 44.654 45.100 0.134 0.000 0.877 128 G HN 0.108 nan 8.290 nan 0.000 0.549 129 N N 2.023 120.761 118.700 0.064 0.000 2.445 129 N HA 0.514 5.254 4.740 0.000 0.000 0.264 129 N C -1.903 173.611 175.510 0.007 0.000 1.227 129 N CA -0.534 52.531 53.050 0.025 0.000 0.963 129 N CB 0.651 39.140 38.487 0.003 0.000 1.188 129 N HN 0.542 nan 8.380 nan 0.000 0.491 130 P HA 0.147 nan 4.420 nan 0.000 0.272 130 P C -0.446 176.834 177.300 -0.033 0.000 1.230 130 P CA 0.000 63.097 63.100 -0.005 0.000 0.788 130 P CB 1.101 32.803 31.700 0.004 0.000 0.949 131 R N 1.480 121.955 120.500 -0.041 0.000 2.500 131 R HA 0.459 4.799 4.340 0.000 0.000 0.277 131 R C -1.494 174.780 176.300 -0.044 0.000 1.026 131 R CA -1.533 54.518 56.100 -0.081 0.000 1.058 131 R CB -0.207 30.044 30.300 -0.080 0.000 1.078 131 R HN 0.514 nan 8.270 nan 0.000 0.509 132 P HA 0.142 nan 4.420 nan 0.000 0.275 132 P C -0.623 176.518 177.300 -0.265 0.000 1.228 132 P CA -0.328 62.649 63.100 -0.206 0.000 0.786 132 P CB 0.838 32.423 31.700 -0.191 0.000 0.927 133 R N 0.135 120.316 120.500 -0.531 0.000 2.549 133 R HA 0.506 4.846 4.340 0.000 0.000 0.399 133 R C -0.549 175.321 176.300 -0.717 0.000 0.964 133 R CA -0.454 55.361 56.100 -0.475 0.000 1.173 133 R CB 0.303 30.361 30.300 -0.402 0.000 1.535 133 R HN 0.258 nan 8.270 nan 0.000 0.551 134 V N 1.188 120.441 119.914 -1.102 0.000 2.969 134 V HA 0.664 4.784 4.120 0.000 0.000 0.304 134 V C -2.082 173.347 176.094 -1.108 0.000 1.192 134 V CA -0.769 61.043 62.300 -0.812 0.000 0.962 134 V CB 2.187 33.666 31.823 -0.573 0.000 1.045 134 V HN 0.197 nan 8.190 nan 0.000 0.428 135 F N 4.546 124.425 119.950 -0.118 0.000 2.578 135 F HA 0.689 5.217 4.527 0.000 0.000 0.311 135 F C 0.234 175.997 175.800 -0.062 0.000 1.094 135 F CA -0.795 57.157 58.000 -0.081 0.000 0.923 135 F CB 2.047 41.008 39.000 -0.064 0.000 1.230 135 F HN 0.277 nan 8.300 nan 0.000 0.450 136 R N 1.807 122.378 120.500 0.118 0.000 2.404 136 R HA 0.668 5.008 4.340 0.000 0.000 0.291 136 R C -1.338 175.052 176.300 0.151 0.000 1.025 136 R CA -0.941 55.221 56.100 0.103 0.000 0.991 136 R CB 1.231 31.567 30.300 0.059 0.000 1.053 136 R HN 0.438 nan 8.270 nan 0.000 0.479 137 L N 4.724 126.059 121.223 0.187 0.000 2.556 137 L HA 0.249 4.589 4.340 0.000 0.000 0.243 137 L C -1.590 175.330 176.870 0.083 0.000 1.331 137 L CA -1.524 53.379 54.840 0.106 0.000 0.927 137 L CB 1.399 43.498 42.059 0.067 0.000 1.219 137 L HN 0.454 nan 8.230 nan 0.000 0.490 138 P HA -0.217 nan 4.420 nan 0.000 0.216 138 P C 0.800 178.011 177.300 -0.148 0.000 1.153 138 P CA 1.445 64.522 63.100 -0.038 0.000 0.858 138 P CB 0.563 32.293 31.700 0.050 0.000 0.789 139 E N -0.324 119.836 120.200 -0.067 0.000 2.333 139 E HA -0.117 4.233 4.350 0.000 0.000 0.198 139 E C 1.235 177.787 176.600 -0.079 0.000 1.007 139 E CA 0.989 57.351 56.400 -0.063 0.000 0.845 139 E CB -0.520 29.161 29.700 -0.032 0.000 0.766 139 E HN 0.418 nan 8.360 nan 0.000 0.507 140 D N -0.510 119.833 120.400 -0.095 0.000 2.433 140 D HA 0.028 4.668 4.640 0.000 0.000 0.211 140 D C -0.219 175.993 176.300 -0.145 0.000 1.114 140 D CA 0.013 53.963 54.000 -0.083 0.000 0.837 140 D CB 0.425 41.203 40.800 -0.037 0.000 0.984 140 D HN 0.050 nan 8.370 nan 0.000 0.505 141 Q N -0.042 119.553 119.800 -0.342 0.000 2.451 141 Q HA -0.185 4.155 4.340 0.000 0.000 0.305 141 Q C -0.373 175.492 176.000 -0.225 0.000 1.345 141 Q CA 0.574 55.971 55.803 -0.677 0.000 0.854 141 Q CB -1.263 27.256 28.738 -0.365 0.000 1.162 141 Q HN 0.373 nan 8.270 nan 0.000 0.440 142 A N -0.748 122.079 122.820 0.012 0.000 2.532 142 A HA 0.928 5.248 4.320 0.000 0.000 0.290 142 A C -0.784 176.941 177.584 0.234 0.000 1.143 142 A CA -0.475 51.655 52.037 0.156 0.000 0.728 142 A CB 2.124 21.157 19.000 0.055 0.000 1.317 142 A HN 0.114 nan 8.150 nan 0.000 0.414 143 V N 0.342 120.320 119.914 0.105 0.000 3.007 143 V HA 0.539 4.659 4.120 0.000 0.000 0.311 143 V C -1.016 175.094 176.094 0.027 0.000 1.120 143 V CA -0.285 62.037 62.300 0.037 0.000 0.980 143 V CB 2.019 33.781 31.823 -0.101 0.000 1.033 143 V HN 0.737 nan 8.190 nan 0.000 0.429 144 I N 3.495 124.105 120.570 0.066 0.000 2.466 144 I HA 0.492 4.662 4.170 0.000 0.000 0.289 144 I C -0.800 175.383 176.117 0.110 0.000 1.026 144 I CA -0.423 60.929 61.300 0.087 0.000 1.078 144 I CB 2.077 40.142 38.000 0.108 0.000 1.249 144 I HN 0.924 nan 8.210 nan 0.000 0.429 145 N N 4.913 123.645 118.700 0.053 0.000 2.229 145 N HA 0.651 5.391 4.740 0.000 0.000 0.298 145 N C -0.754 174.771 175.510 0.026 0.000 1.114 145 N CA -1.049 52.008 53.050 0.012 0.000 0.776 145 N CB 1.630 40.152 38.487 0.059 0.000 1.501 145 N HN 0.589 nan 8.380 nan 0.000 0.474 146 R N 0.742 121.223 120.500 -0.031 0.000 2.647 146 R HA 0.250 4.590 4.340 0.000 0.000 0.295 146 R C -0.617 175.661 176.300 -0.037 0.000 1.267 146 R CA -0.645 55.449 56.100 -0.011 0.000 1.386 146 R CB -0.938 29.372 30.300 0.017 0.000 1.309 146 R HN 0.513 nan 8.270 nan 0.000 0.692 147 Y N 1.610 121.882 120.300 -0.047 0.000 2.207 147 Y HA -0.110 4.440 4.550 0.000 0.000 0.287 147 Y C 1.965 177.860 175.900 -0.009 0.000 1.156 147 Y CA 2.137 60.219 58.100 -0.029 0.000 1.182 147 Y CB 0.127 38.575 38.460 -0.020 0.000 0.979 147 Y HN 0.719 nan 8.280 nan 0.000 0.521 148 G N -0.612 108.246 108.800 0.097 0.000 2.225 148 G HA2 -0.328 3.632 3.960 0.000 0.000 0.264 148 G HA3 -0.328 3.632 3.960 0.000 0.000 0.264 148 G C 0.210 175.199 174.900 0.148 0.000 1.060 148 G CA -0.004 45.105 45.100 0.016 0.000 0.833 148 G HN 0.538 nan 8.290 nan 0.000 0.498 149 F N -1.237 118.768 119.950 0.092 0.000 2.985 149 F HA -0.244 4.283 4.527 0.000 0.000 0.303 149 F C 1.059 176.901 175.800 0.070 0.000 0.976 149 F CA 0.244 58.277 58.000 0.055 0.000 1.013 149 F CB -1.463 37.559 39.000 0.037 0.000 1.060 149 F HN 0.689 nan 8.300 nan 0.000 0.780 150 N N 1.429 120.296 118.700 0.278 0.000 2.475 150 N HA 0.304 5.044 4.740 0.000 0.000 0.267 150 N C -0.356 175.298 175.510 0.240 0.000 1.169 150 N CA 0.276 53.465 53.050 0.232 0.000 0.947 150 N CB 2.035 40.673 38.487 0.252 0.000 1.061 150 N HN 0.260 nan 8.380 nan 0.000 0.466 151 S N 0.948 116.772 115.700 0.206 0.000 2.536 151 S HA 0.232 4.702 4.470 0.000 0.000 0.271 151 S C 0.108 174.793 174.600 0.141 0.000 1.134 151 S CA -0.737 57.584 58.200 0.203 0.000 0.897 151 S CB 0.790 64.033 63.200 0.071 0.000 1.094 151 S HN 0.643 nan 8.310 nan 0.000 0.473 152 H N 2.276 121.300 119.070 -0.077 0.000 2.546 152 H HA 0.273 4.829 4.556 0.000 0.000 0.277 152 H C 1.299 176.591 175.328 -0.060 0.000 1.004 152 H CA 0.286 56.236 56.048 -0.163 0.000 1.231 152 H CB 0.215 29.834 29.762 -0.239 0.000 1.382 152 H HN 1.012 nan 8.280 nan 0.000 0.580 153 G N -0.128 108.726 108.800 0.091 0.000 2.699 153 G HA2 -0.223 3.737 3.960 0.000 0.000 0.686 153 G HA3 -0.223 3.737 3.960 0.000 0.000 0.686 153 G C 0.397 175.308 174.900 0.018 0.000 1.301 153 G CA -0.341 44.776 45.100 0.028 0.000 0.816 153 G HN 0.171 nan 8.290 nan 0.000 0.595 154 L N 0.576 121.789 121.223 -0.017 0.000 2.012 154 L HA -0.149 4.191 4.340 0.000 0.000 0.210 154 L C 3.179 180.035 176.870 -0.022 0.000 1.073 154 L CA 2.328 57.149 54.840 -0.031 0.000 0.748 154 L CB -0.691 41.339 42.059 -0.049 0.000 0.891 154 L HN 0.671 nan 8.230 nan 0.000 0.431 155 S N -0.580 115.121 115.700 0.002 0.000 2.359 155 S HA -0.168 4.302 4.470 0.000 0.000 0.224 155 S C 2.014 176.686 174.600 0.121 0.000 1.035 155 S CA 1.376 59.600 58.200 0.039 0.000 1.018 155 S CB -0.288 62.964 63.200 0.085 0.000 0.876 155 S HN 0.165 nan 8.310 nan 0.000 0.448 156 V N 1.475 121.452 119.914 0.105 0.000 2.295 156 V HA -0.141 3.979 4.120 0.000 0.000 0.246 156 V C 2.319 178.480 176.094 0.111 0.000 1.049 156 V CA 1.504 63.876 62.300 0.120 0.000 1.024 156 V CB -0.709 31.156 31.823 0.071 0.000 0.648 156 V HN 0.341 nan 8.190 nan 0.000 0.447 157 V N -0.010 119.948 119.914 0.074 0.000 2.407 157 V HA -0.278 3.842 4.120 0.000 0.000 0.248 157 V C 2.463 178.555 176.094 -0.004 0.000 1.055 157 V CA 2.223 64.548 62.300 0.042 0.000 1.049 157 V CB -0.640 31.192 31.823 0.016 0.000 0.662 157 V HN 0.696 nan 8.190 nan 0.000 0.455 158 E N 0.155 120.319 120.200 -0.061 0.000 2.049 158 E HA -0.298 4.052 4.350 0.000 0.000 0.198 158 E C 2.115 178.608 176.600 -0.178 0.000 1.007 158 E CA 2.229 58.532 56.400 -0.161 0.000 0.809 158 E CB -0.200 29.328 29.700 -0.287 0.000 0.749 158 E HN 0.803 nan 8.360 nan 0.000 0.450 159 H N -0.605 118.463 119.070 -0.003 0.000 2.423 159 H HA 0.007 4.563 4.556 0.000 0.000 0.297 159 H C 2.259 177.588 175.328 0.003 0.000 1.075 159 H CA 1.435 57.482 56.048 -0.003 0.000 1.342 159 H CB 0.004 29.762 29.762 -0.008 0.000 1.395 159 H HN 0.073 nan 8.280 nan 0.000 0.530 160 R N 0.644 121.209 120.500 0.108 0.000 2.075 160 R HA -0.073 4.267 4.340 0.000 0.000 0.232 160 R C 1.733 178.058 176.300 0.041 0.000 1.126 160 R CA 1.031 57.173 56.100 0.070 0.000 0.963 160 R CB -0.091 30.249 30.300 0.067 0.000 0.858 160 R HN 0.303 nan 8.270 nan 0.000 0.435 161 L N -0.216 121.019 121.223 0.020 0.000 2.179 161 L HA -0.042 4.298 4.340 0.000 0.000 0.208 161 L C 2.543 179.422 176.870 0.015 0.000 1.096 161 L CA 0.976 55.821 54.840 0.009 0.000 0.779 161 L CB -0.321 41.731 42.059 -0.011 0.000 0.922 161 L HN 0.186 nan 8.230 nan 0.000 0.443 162 R N 0.201 120.707 120.500 0.009 0.000 2.120 162 R HA -0.121 4.219 4.340 0.000 0.000 0.234 162 R C 2.327 178.648 176.300 0.036 0.000 1.123 162 R CA 1.202 57.313 56.100 0.017 0.000 0.975 162 R CB -0.371 29.935 30.300 0.010 0.000 0.866 162 R HN 0.318 nan 8.270 nan 0.000 0.446 163 A N 1.675 124.522 122.820 0.045 0.000 2.125 163 A HA -0.163 4.158 4.320 0.000 0.000 0.219 163 A C 1.600 179.204 177.584 0.033 0.000 1.156 163 A CA 1.254 53.316 52.037 0.041 0.000 0.671 163 A CB -0.222 18.803 19.000 0.042 0.000 0.794 163 A HN 0.425 nan 8.150 nan 0.000 0.459 164 R N -1.260 119.260 120.500 0.034 0.000 2.616 164 R HA 0.300 4.640 4.340 0.000 0.000 0.427 164 R C 1.163 177.483 176.300 0.034 0.000 1.030 164 R CA 0.306 56.426 56.100 0.034 0.000 1.133 164 R CB -0.579 29.745 30.300 0.041 0.000 1.444 164 R HN 0.427 nan 8.270 nan 0.000 0.578 165 Q N 1.139 120.958 119.800 0.032 0.000 2.096 165 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 165 Q C 1.256 177.274 176.000 0.030 0.000 0.982 165 Q CA 1.841 57.665 55.803 0.035 0.000 0.850 165 Q CB 0.204 28.968 28.738 0.044 0.000 0.901 165 Q HN 0.351 nan 8.270 nan 0.000 0.422 166 Q N 0.325 120.141 119.800 0.027 0.000 2.172 166 Q HA -0.118 4.222 4.340 0.000 0.000 0.200 166 Q C 1.743 177.748 176.000 0.009 0.000 0.964 166 Q CA 1.206 57.019 55.803 0.018 0.000 0.855 166 Q CB -0.217 28.532 28.738 0.018 0.000 0.918 166 Q HN 0.384 nan 8.270 nan 0.000 0.444 167 K N 0.675 121.084 120.400 0.014 0.000 2.097 167 K HA -0.215 4.105 4.320 0.000 0.000 0.206 167 K C 2.004 178.605 176.600 0.001 0.000 1.049 167 K CA 1.337 57.630 56.287 0.011 0.000 0.933 167 K CB 0.197 32.712 32.500 0.025 0.000 0.717 167 K HN -0.033 nan 8.250 nan 0.000 0.442 168 Q N 0.552 120.360 119.800 0.014 0.000 2.123 168 Q HA -0.014 4.326 4.340 0.000 0.000 0.199 168 Q C 1.698 177.679 176.000 -0.031 0.000 0.966 168 Q CA 1.692 57.499 55.803 0.006 0.000 0.845 168 Q CB -0.259 28.499 28.738 0.032 0.000 0.907 168 Q HN 0.393 nan 8.270 nan 0.000 0.439 169 A N 0.638 123.446 122.820 -0.020 0.000 1.908 169 A HA -0.219 4.101 4.320 0.000 0.000 0.218 169 A C 1.966 179.525 177.584 -0.042 0.000 1.181 169 A CA 1.773 53.792 52.037 -0.030 0.000 0.627 169 A CB -0.426 18.563 19.000 -0.018 0.000 0.818 169 A HN 0.388 nan 8.150 nan 0.000 0.445 170 K N -0.587 119.789 120.400 -0.040 0.000 2.103 170 K HA 0.046 4.366 4.320 0.000 0.000 0.204 170 K C 1.886 178.438 176.600 -0.080 0.000 1.052 170 K CA 1.074 57.333 56.287 -0.047 0.000 0.945 170 K CB -0.329 32.150 32.500 -0.035 0.000 0.722 170 K HN 0.447 nan 8.250 nan 0.000 0.443 171 L N 0.686 121.843 121.223 -0.110 0.000 2.017 171 L HA -0.202 4.138 4.340 0.000 0.000 0.208 171 L C 2.445 179.187 176.870 -0.213 0.000 1.073 171 L CA 1.409 56.127 54.840 -0.203 0.000 0.745 171 L CB -0.743 41.136 42.059 -0.301 0.000 0.894 171 L HN 0.204 nan 8.230 nan 0.000 0.432 172 T N -0.692 113.758 114.554 -0.173 0.000 2.684 172 T HA -0.225 4.125 4.350 0.000 0.000 0.267 172 T C 1.694 176.326 174.700 -0.114 0.000 1.036 172 T CA 1.573 63.566 62.100 -0.178 0.000 1.148 172 T CB -0.249 68.522 68.868 -0.161 0.000 0.863 172 T HN 0.407 nan 8.240 nan 0.000 0.436 173 E N 0.609 120.767 120.200 -0.070 0.000 2.153 173 E HA -0.147 4.203 4.350 0.000 0.000 0.194 173 E C 1.549 178.118 176.600 -0.052 0.000 0.988 173 E CA 0.918 57.294 56.400 -0.039 0.000 0.811 173 E CB -0.102 29.579 29.700 -0.032 0.000 0.746 173 E HN 0.293 nan 8.360 nan 0.000 0.466 174 D N -0.815 119.538 120.400 -0.079 0.000 2.336 174 D HA 0.019 4.659 4.640 0.000 0.000 0.229 174 D C 0.719 176.970 176.300 -0.081 0.000 1.061 174 D CA 0.641 54.596 54.000 -0.074 0.000 0.875 174 D CB 0.229 40.978 40.800 -0.086 0.000 0.904 174 D HN 0.263 nan 8.370 nan 0.000 0.525 175 G N 0.450 109.188 108.800 -0.104 0.000 2.130 175 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 175 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 175 G C 0.146 174.957 174.900 -0.149 0.000 0.999 175 G CA 0.051 45.086 45.100 -0.109 0.000 0.686 175 G HN 0.345 nan 8.290 nan 0.000 0.515 176 L N 0.557 121.641 121.223 -0.232 0.000 2.488 176 L HA 0.322 4.662 4.340 0.000 0.000 0.250 176 L C -2.369 174.356 176.870 -0.242 0.000 1.280 176 L CA -1.967 52.712 54.840 -0.267 0.000 0.929 176 L CB 1.751 43.433 42.059 -0.628 0.000 1.200 176 L HN -0.097 nan 8.230 nan 0.000 0.495 177 P HA 0.128 nan 4.420 nan 0.000 0.272 177 P C -0.890 176.494 177.300 0.140 0.000 1.230 177 P CA -0.314 62.661 63.100 -0.207 0.000 0.788 177 P CB 0.908 32.264 31.700 -0.573 0.000 0.949 178 L N 1.556 122.795 121.223 0.026 0.000 2.341 178 L HA 0.768 5.108 4.340 0.000 0.000 0.278 178 L C -0.182 176.539 176.870 -0.248 0.000 1.005 178 L CA -0.152 54.698 54.840 0.017 0.000 0.818 178 L CB 1.200 43.267 42.059 0.014 0.000 1.259 178 L HN 0.457 nan 8.230 nan 0.000 0.418 179 G N 3.832 112.368 108.800 -0.440 0.000 2.420 179 G HA2 0.636 4.596 3.960 0.000 0.000 0.331 179 G HA3 0.636 4.596 3.960 0.000 0.000 0.331 179 G C -1.690 172.906 174.900 -0.507 0.000 1.168 179 G CA -0.539 43.871 45.100 -1.150 0.000 0.936 179 G HN 0.498 nan 8.290 nan 0.000 0.479 180 V N 2.486 122.165 119.914 -0.391 0.000 2.483 180 V HA 0.337 4.457 4.120 0.000 0.000 0.297 180 V C -0.485 175.560 176.094 -0.082 0.000 1.027 180 V CA -1.257 60.939 62.300 -0.174 0.000 0.855 180 V CB 1.595 33.348 31.823 -0.118 0.000 0.995 180 V HN 0.746 nan 8.190 nan 0.000 0.424 181 N N 5.279 123.949 118.700 -0.049 0.000 2.422 181 N HA 0.458 5.198 4.740 0.000 0.000 0.266 181 N C -1.031 174.468 175.510 -0.018 0.000 1.007 181 N CA -0.295 52.764 53.050 0.015 0.000 0.941 181 N CB 1.275 39.781 38.487 0.032 0.000 1.115 181 N HN 0.609 nan 8.380 nan 0.000 0.492 182 L N 2.249 123.494 121.223 0.038 0.000 2.309 182 L HA 0.609 4.949 4.340 0.000 0.000 0.282 182 L C 1.178 178.029 176.870 -0.031 0.000 1.036 182 L CA -0.788 54.049 54.840 -0.004 0.000 0.806 182 L CB 1.687 43.808 42.059 0.105 0.000 1.220 182 L HN 0.492 nan 8.230 nan 0.000 0.429 183 G N 2.062 110.645 108.800 -0.361 0.000 3.175 183 G HA2 0.718 4.678 3.960 0.000 0.000 0.255 183 G HA3 0.718 4.678 3.960 0.000 0.000 0.255 183 G C -1.439 173.044 174.900 -0.694 0.000 1.352 183 G CA -0.587 44.133 45.100 -0.634 0.000 1.037 183 G HN 0.624 nan 8.290 nan 0.000 0.556 184 K N -0.944 119.160 120.400 -0.494 0.000 2.435 184 K HA 0.485 4.805 4.320 0.000 0.000 0.251 184 K C -0.896 175.654 176.600 -0.082 0.000 0.954 184 K CA -0.888 55.199 56.287 -0.334 0.000 0.820 184 K CB 2.016 34.368 32.500 -0.247 0.000 1.292 184 K HN 0.376 nan 8.250 nan 0.000 0.436 185 N N 1.227 119.886 118.700 -0.069 0.000 2.508 185 N HA -0.002 4.738 4.740 0.000 0.000 0.264 185 N C 0.529 176.079 175.510 0.068 0.000 1.216 185 N CA -0.290 52.767 53.050 0.013 0.000 0.943 185 N CB 1.100 39.581 38.487 -0.011 0.000 1.113 185 N HN 0.682 nan 8.380 nan 0.000 0.447 186 K N 0.381 120.838 120.400 0.095 0.000 2.103 186 K HA -0.160 4.160 4.320 0.000 0.000 0.207 186 K C 1.122 177.755 176.600 0.056 0.000 1.048 186 K CA 1.584 57.923 56.287 0.086 0.000 0.930 186 K CB -0.064 32.483 32.500 0.079 0.000 0.716 186 K HN 0.765 nan 8.250 nan 0.000 0.444 187 T N -1.753 112.826 114.554 0.041 0.000 3.122 187 T HA 0.101 4.451 4.350 0.000 0.000 0.250 187 T C 0.598 175.312 174.700 0.024 0.000 1.067 187 T CA -0.323 61.794 62.100 0.030 0.000 0.966 187 T CB 0.283 69.165 68.868 0.023 0.000 1.002 187 T HN 0.063 nan 8.240 nan 0.000 0.542 188 S N 0.457 116.170 115.700 0.023 0.000 2.549 188 S HA 0.188 4.658 4.470 0.000 0.000 0.286 188 S C 1.060 175.675 174.600 0.024 0.000 1.314 188 S CA -0.589 57.619 58.200 0.014 0.000 1.062 188 S CB 0.582 63.782 63.200 0.001 0.000 0.865 188 S HN 0.255 nan 8.310 nan 0.000 0.498 189 V N 3.331 123.257 119.914 0.021 0.000 3.660 189 V HA 0.270 4.390 4.120 0.000 0.000 0.276 189 V C 0.427 176.539 176.094 0.030 0.000 1.317 189 V CA 0.332 62.647 62.300 0.025 0.000 1.097 189 V CB -0.019 31.816 31.823 0.020 0.000 0.863 189 V HN 0.832 nan 8.190 nan 0.000 0.438 190 D N 0.048 120.467 120.400 0.031 0.000 2.363 190 D HA 0.463 5.103 4.640 0.000 0.000 0.258 190 D C 0.942 177.276 176.300 0.057 0.000 1.259 190 D CA 0.420 54.445 54.000 0.042 0.000 0.921 190 D CB 1.681 42.500 40.800 0.033 0.000 1.201 190 D HN 0.061 nan 8.370 nan 0.000 0.524 191 A N 2.849 125.721 122.820 0.088 0.000 1.892 191 A HA -0.121 4.200 4.320 0.000 0.000 0.218 191 A C 2.143 179.870 177.584 0.239 0.000 1.188 191 A CA 2.133 54.260 52.037 0.149 0.000 0.631 191 A CB -0.436 18.686 19.000 0.204 0.000 0.822 191 A HN 0.571 nan 8.150 nan 0.000 0.447 192 A N -0.603 122.335 122.820 0.197 0.000 1.933 192 A HA -0.158 4.163 4.320 0.000 0.000 0.218 192 A C 1.971 179.653 177.584 0.163 0.000 1.175 192 A CA 2.199 54.358 52.037 0.202 0.000 0.628 192 A CB -0.446 18.618 19.000 0.107 0.000 0.814 192 A HN 0.554 nan 8.150 nan 0.000 0.444 193 E N 0.464 120.720 120.200 0.093 0.000 2.150 193 E HA -0.145 4.205 4.350 0.000 0.000 0.193 193 E C 1.304 177.918 176.600 0.024 0.000 0.985 193 E CA 1.471 57.903 56.400 0.053 0.000 0.814 193 E CB -0.326 29.392 29.700 0.030 0.000 0.752 193 E HN 0.535 nan 8.360 nan 0.000 0.466 194 D N -0.905 119.485 120.400 -0.016 0.000 2.104 194 D HA -0.166 4.474 4.640 0.000 0.000 0.194 194 D C 1.510 177.701 176.300 -0.182 0.000 0.994 194 D CA 1.225 55.140 54.000 -0.141 0.000 0.830 194 D CB -0.297 40.347 40.800 -0.260 0.000 0.959 194 D HN 0.342 nan 8.370 nan 0.000 0.452 195 Y N 0.674 120.973 120.300 -0.002 0.000 2.242 195 Y HA -0.032 4.518 4.550 -0.000 0.000 0.291 195 Y C 2.404 178.303 175.900 -0.002 0.000 1.137 195 Y CA 0.891 58.989 58.100 -0.004 0.000 1.181 195 Y CB -0.374 38.092 38.460 0.010 0.000 0.989 195 Y HN -0.074 nan 8.280 nan 0.000 0.527 196 A N 0.398 123.305 122.820 0.145 0.000 1.908 196 A HA -0.243 4.077 4.320 0.000 0.000 0.218 196 A C 2.034 179.643 177.584 0.041 0.000 1.181 196 A CA 1.985 54.071 52.037 0.083 0.000 0.627 196 A CB -0.629 18.409 19.000 0.063 0.000 0.818 196 A HN 0.516 nan 8.150 nan 0.000 0.445 197 E N -0.829 119.379 120.200 0.014 0.000 2.077 197 E HA -0.135 4.215 4.350 0.000 0.000 0.193 197 E C 2.165 178.754 176.600 -0.018 0.000 0.989 197 E CA 0.824 57.217 56.400 -0.011 0.000 0.800 197 E CB -0.399 29.281 29.700 -0.032 0.000 0.746 197 E HN 0.621 nan 8.360 nan 0.000 0.452 198 G N 0.870 109.657 108.800 -0.023 0.000 2.422 198 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 198 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 198 G C 1.736 176.640 174.900 0.006 0.000 1.146 198 G CA 0.750 45.836 45.100 -0.024 0.000 0.769 198 G HN 0.120 nan 8.290 nan 0.000 0.547 199 V N 0.591 120.527 119.914 0.036 0.000 2.295 199 V HA -0.163 3.957 4.120 0.000 0.000 0.246 199 V C 2.932 179.038 176.094 0.020 0.000 1.049 199 V CA 1.988 64.313 62.300 0.041 0.000 1.024 199 V CB -0.449 31.408 31.823 0.057 0.000 0.648 199 V HN 0.316 nan 8.190 nan 0.000 0.447 200 R N -0.549 119.957 120.500 0.011 0.000 2.092 200 R HA -0.088 4.252 4.340 0.000 0.000 0.231 200 R C 2.169 178.455 176.300 -0.023 0.000 1.119 200 R CA 1.377 57.475 56.100 -0.003 0.000 0.970 200 R CB -0.376 29.921 30.300 -0.005 0.000 0.864 200 R HN 0.426 nan 8.270 nan 0.000 0.440 201 V N 0.740 120.636 119.914 -0.030 0.000 2.379 201 V HA -0.097 4.024 4.120 0.000 0.000 0.243 201 V C 2.002 178.062 176.094 -0.056 0.000 1.035 201 V CA 1.368 63.637 62.300 -0.053 0.000 1.035 201 V CB -0.136 31.652 31.823 -0.058 0.000 0.673 201 V HN 0.252 nan 8.190 nan 0.000 0.457 202 L N -0.104 121.095 121.223 -0.039 0.000 2.556 202 L HA 0.275 4.615 4.340 0.000 0.000 0.226 202 L C 2.464 179.327 176.870 -0.012 0.000 1.089 202 L CA 0.781 55.599 54.840 -0.036 0.000 0.864 202 L CB -0.629 41.404 42.059 -0.043 0.000 1.067 202 L HN 0.421 nan 8.230 nan 0.000 0.477 203 G N 1.931 110.734 108.800 0.005 0.000 2.469 203 G HA2 -0.202 3.758 3.960 0.000 0.000 0.219 203 G HA3 -0.202 3.758 3.960 0.000 0.000 0.219 203 G C -0.851 174.083 174.900 0.057 0.000 1.150 203 G CA 0.737 45.856 45.100 0.032 0.000 0.763 203 G HN 0.295 nan 8.290 nan 0.000 0.561 204 P HA 0.065 nan 4.420 nan 0.000 0.228 204 P C 1.231 178.643 177.300 0.188 0.000 1.151 204 P CA 0.710 63.882 63.100 0.121 0.000 0.770 204 P CB 0.018 31.680 31.700 -0.063 0.000 0.786 205 L N -2.961 118.307 121.223 0.075 0.000 2.766 205 L HA 0.354 4.694 4.340 0.000 0.000 0.242 205 L C 0.842 177.720 176.870 0.014 0.000 1.136 205 L CA -0.349 54.522 54.840 0.052 0.000 0.933 205 L CB 0.191 42.254 42.059 0.006 0.000 1.241 205 L HN -0.173 nan 8.230 nan 0.000 0.522 206 A N -0.982 121.843 122.820 0.008 0.000 2.356 206 A HA 0.439 4.759 4.320 0.000 0.000 0.323 206 A C 0.022 177.595 177.584 -0.018 0.000 1.119 206 A CA -0.511 51.500 52.037 -0.043 0.000 0.790 206 A CB 0.993 19.947 19.000 -0.077 0.000 1.273 206 A HN 0.016 nan 8.150 nan 0.000 0.452 207 D N -0.614 119.741 120.400 -0.076 0.000 2.213 207 D HA 0.095 4.735 4.640 0.000 0.000 0.205 207 D C -0.224 176.184 176.300 0.179 0.000 0.961 207 D CA 1.987 55.961 54.000 -0.042 0.000 0.853 207 D CB 0.102 40.688 40.800 -0.357 0.000 0.967 207 D HN 0.635 nan 8.370 nan 0.000 0.496 208 Y N -1.324 119.012 120.300 0.059 0.000 2.544 208 Y HA 0.578 5.128 4.550 0.000 0.000 0.342 208 Y C -1.548 174.399 175.900 0.078 0.000 1.062 208 Y CA -1.271 56.883 58.100 0.090 0.000 1.023 208 Y CB 0.886 39.416 38.460 0.117 0.000 1.308 208 Y HN -0.347 nan 8.280 nan 0.000 0.457 209 L N 3.540 124.919 121.223 0.260 0.000 2.330 209 L HA 0.810 5.150 4.340 0.000 0.000 0.271 209 L C -0.999 176.025 176.870 0.256 0.000 1.013 209 L CA -1.531 53.404 54.840 0.158 0.000 0.816 209 L CB 2.160 44.285 42.059 0.110 0.000 1.287 209 L HN 0.620 nan 8.230 nan 0.000 0.435 210 V N 2.613 122.645 119.914 0.196 0.000 2.444 210 V HA 0.291 4.411 4.120 0.000 0.000 0.294 210 V C -0.150 176.031 176.094 0.146 0.000 1.022 210 V CA -0.694 61.724 62.300 0.197 0.000 0.850 210 V CB 1.991 33.950 31.823 0.226 0.000 0.992 210 V HN 0.385 nan 8.190 nan 0.000 0.426 211 V N 4.357 124.327 119.914 0.093 0.000 2.339 211 V HA 0.238 4.358 4.120 0.000 0.000 0.261 211 V C 0.409 176.530 176.094 0.045 0.000 1.058 211 V CA -0.364 61.948 62.300 0.020 0.000 0.897 211 V CB 0.866 32.601 31.823 -0.148 0.000 1.052 211 V HN 0.878 nan 8.190 nan 0.000 0.480 212 N N 4.883 123.696 118.700 0.188 0.000 2.439 212 N HA 0.182 4.922 4.740 0.000 0.000 0.243 212 N C 0.183 175.847 175.510 0.256 0.000 1.088 212 N CA -0.323 52.860 53.050 0.222 0.000 0.940 212 N CB 1.337 39.996 38.487 0.287 0.000 1.180 212 N HN 0.482 nan 8.380 nan 0.000 0.505 213 V N 1.087 121.077 119.914 0.127 0.000 3.006 213 V HA 0.337 4.457 4.120 0.000 0.000 0.357 213 V C 0.576 176.730 176.094 0.100 0.000 1.377 213 V CA 0.164 62.533 62.300 0.115 0.000 1.198 213 V CB -0.489 31.333 31.823 -0.002 0.000 1.216 213 V HN 0.551 nan 8.190 nan 0.000 0.520 214 S N -1.701 114.069 115.700 0.117 0.000 2.819 214 S HA 0.288 4.758 4.470 0.000 0.000 0.249 214 S C 0.635 175.270 174.600 0.058 0.000 1.030 214 S CA 0.311 58.557 58.200 0.076 0.000 1.052 214 S CB 0.274 63.514 63.200 0.067 0.000 1.017 214 S HN 0.576 nan 8.310 nan 0.000 0.576 215 S N 3.840 119.574 115.700 0.056 0.000 2.531 215 S HA 0.305 4.775 4.470 0.000 0.000 0.279 215 S C -1.452 173.101 174.600 -0.078 0.000 1.305 215 S CA -1.067 57.098 58.200 -0.058 0.000 1.058 215 S CB 0.855 63.874 63.200 -0.300 0.000 0.899 215 S HN 0.301 nan 8.310 nan 0.000 0.493 216 P HA 0.147 nan 4.420 nan 0.000 0.255 216 P C -0.161 177.095 177.300 -0.075 0.000 1.248 216 P CA 0.166 63.236 63.100 -0.050 0.000 0.807 216 P CB 0.091 31.775 31.700 -0.026 0.000 1.150 217 N N -0.285 118.330 118.700 -0.140 0.000 2.238 217 N HA 0.087 4.828 4.740 0.000 0.000 0.222 217 N C -0.278 175.126 175.510 -0.176 0.000 1.133 217 N CA 0.298 53.262 53.050 -0.144 0.000 0.854 217 N CB 0.736 39.138 38.487 -0.142 0.000 1.041 217 N HN -0.005 nan 8.380 nan 0.000 0.510 218 T N 0.594 115.047 114.554 -0.169 0.000 2.906 218 T HA 0.423 4.773 4.350 0.000 0.000 0.302 218 T C -0.083 174.603 174.700 -0.024 0.000 1.002 218 T CA -0.627 61.410 62.100 -0.104 0.000 0.988 218 T CB 1.859 70.651 68.868 -0.126 0.000 0.972 218 T HN 0.164 nan 8.240 nan 0.000 0.447 219 A N 2.035 124.853 122.820 -0.002 0.000 2.580 219 A HA 0.456 4.776 4.320 0.000 0.000 0.244 219 A C 1.674 179.276 177.584 0.031 0.000 1.045 219 A CA 0.821 52.865 52.037 0.012 0.000 0.761 219 A CB -0.839 18.171 19.000 0.016 0.000 0.962 219 A HN 1.781 nan 8.150 nan 0.000 0.512 220 G N 1.313 110.131 108.800 0.029 0.000 2.189 220 G HA2 -0.291 3.669 3.960 0.000 0.000 0.267 220 G HA3 -0.291 3.669 3.960 0.000 0.000 0.267 220 G C 0.833 175.769 174.900 0.060 0.000 0.975 220 G CA 0.880 46.005 45.100 0.041 0.000 0.644 220 G HN 1.465 nan 8.290 nan 0.000 0.537 221 L N 0.583 121.848 121.223 0.069 0.000 1.994 221 L HA 0.177 4.518 4.340 0.000 0.000 0.208 221 L C 2.769 179.691 176.870 0.086 0.000 1.071 221 L CA 2.799 57.705 54.840 0.109 0.000 0.745 221 L CB -0.539 41.596 42.059 0.126 0.000 0.892 221 L HN 0.362 nan 8.230 nan 0.000 0.431 222 R N -0.574 119.959 120.500 0.055 0.000 2.200 222 R HA -0.115 4.225 4.340 0.000 0.000 0.234 222 R C 2.271 178.592 176.300 0.034 0.000 1.127 222 R CA 1.173 57.297 56.100 0.042 0.000 0.989 222 R CB -0.543 29.773 30.300 0.027 0.000 0.869 222 R HN 0.664 nan 8.270 nan 0.000 0.459 223 S N 0.498 116.220 115.700 0.036 0.000 2.507 223 S HA -0.033 4.437 4.470 0.000 0.000 0.235 223 S C 1.766 176.383 174.600 0.028 0.000 0.988 223 S CA 0.627 58.845 58.200 0.029 0.000 0.944 223 S CB -0.179 63.039 63.200 0.030 0.000 0.762 223 S HN 0.271 nan 8.310 nan 0.000 0.526 224 L N 0.618 121.862 121.223 0.036 0.000 2.551 224 L HA 0.058 4.398 4.340 0.000 0.000 0.228 224 L C 2.472 179.342 176.870 -0.001 0.000 1.153 224 L CA 0.620 55.473 54.840 0.021 0.000 0.851 224 L CB -0.461 41.615 42.059 0.028 0.000 0.959 224 L HN 0.424 nan 8.230 nan 0.000 0.451 225 Q N 0.088 119.892 119.800 0.007 0.000 2.451 225 Q HA 0.074 4.414 4.340 0.000 0.000 0.206 225 Q C 1.222 177.223 176.000 0.002 0.000 0.947 225 Q CA 0.123 55.927 55.803 0.002 0.000 0.937 225 Q CB 0.051 28.796 28.738 0.011 0.000 1.025 225 Q HN 0.468 nan 8.270 nan 0.000 0.511 226 G N 1.096 109.899 108.800 0.005 0.000 2.491 226 G HA2 -0.065 3.895 3.960 0.000 0.000 0.238 226 G HA3 -0.065 3.895 3.960 0.000 0.000 0.238 226 G C 0.381 175.282 174.900 0.001 0.000 1.277 226 G CA -0.329 44.773 45.100 0.005 0.000 0.851 226 G HN 0.105 nan 8.290 nan 0.000 0.573 227 K N 1.539 121.939 120.400 0.001 0.000 2.015 227 K HA -0.204 4.116 4.320 0.000 0.000 0.216 227 K C 2.786 179.385 176.600 -0.002 0.000 1.052 227 K CA 1.973 58.259 56.287 -0.002 0.000 0.937 227 K CB -0.294 32.206 32.500 -0.001 0.000 0.719 227 K HN 0.521 nan 8.250 nan 0.000 0.446 228 A N 0.846 123.666 122.820 0.001 0.000 1.883 228 A HA -0.241 4.079 4.320 0.000 0.000 0.217 228 A C 2.052 179.638 177.584 0.002 0.000 1.186 228 A CA 2.031 54.069 52.037 0.002 0.000 0.624 228 A CB -0.661 18.342 19.000 0.005 0.000 0.822 228 A HN 0.610 nan 8.150 nan 0.000 0.444 229 E N -0.871 119.332 120.200 0.004 0.000 2.106 229 E HA -0.163 4.187 4.350 0.000 0.000 0.192 229 E C 1.883 178.480 176.600 -0.005 0.000 0.984 229 E CA 1.119 57.522 56.400 0.006 0.000 0.806 229 E CB -0.163 29.544 29.700 0.012 0.000 0.750 229 E HN 0.447 nan 8.360 nan 0.000 0.458 230 L N 1.221 122.436 121.223 -0.012 0.000 2.056 230 L HA -0.121 4.219 4.340 0.000 0.000 0.207 230 L C 2.446 179.301 176.870 -0.026 0.000 1.078 230 L CA 1.741 56.565 54.840 -0.027 0.000 0.749 230 L CB -0.424 41.621 42.059 -0.024 0.000 0.901 230 L HN 0.012 nan 8.230 nan 0.000 0.433 231 R N -0.578 119.913 120.500 -0.015 0.000 2.091 231 R HA -0.220 4.120 4.340 0.000 0.000 0.238 231 R C 2.569 178.864 176.300 -0.009 0.000 1.136 231 R CA 1.830 57.923 56.100 -0.011 0.000 0.959 231 R CB -0.307 29.989 30.300 -0.006 0.000 0.856 231 R HN 0.373 nan 8.270 nan 0.000 0.437 232 R N 0.364 120.861 120.500 -0.004 0.000 2.073 232 R HA -0.156 4.184 4.340 0.000 0.000 0.234 232 R C 2.389 178.689 176.300 0.000 0.000 1.134 232 R CA 1.591 57.693 56.100 0.002 0.000 0.952 232 R CB -0.415 29.890 30.300 0.009 0.000 0.850 232 R HN 0.283 nan 8.270 nan 0.000 0.433 233 L N 1.180 122.397 121.223 -0.010 0.000 1.989 233 L HA -0.146 4.194 4.340 0.000 0.000 0.211 233 L C 2.045 178.893 176.870 -0.036 0.000 1.071 233 L CA 1.762 56.587 54.840 -0.024 0.000 0.749 233 L CB -0.411 41.605 42.059 -0.071 0.000 0.890 233 L HN 0.250 nan 8.230 nan 0.000 0.431 234 L N -1.302 119.894 121.223 -0.045 0.000 2.201 234 L HA -0.147 4.193 4.340 0.000 0.000 0.212 234 L C 2.314 179.177 176.870 -0.012 0.000 1.105 234 L CA 1.309 56.127 54.840 -0.037 0.000 0.775 234 L CB -1.118 40.919 42.059 -0.037 0.000 0.913 234 L HN 0.293 nan 8.230 nan 0.000 0.440 235 T N -0.355 114.195 114.554 -0.006 0.000 2.777 235 T HA -0.215 4.135 4.350 0.000 0.000 0.266 235 T C 1.968 176.674 174.700 0.009 0.000 1.040 235 T CA 1.427 63.528 62.100 0.002 0.000 1.141 235 T CB -0.030 68.840 68.868 0.003 0.000 0.868 235 T HN 0.257 nan 8.240 nan 0.000 0.444 236 K N 0.677 121.085 120.400 0.013 0.000 2.057 236 K HA -0.055 4.266 4.320 0.000 0.000 0.206 236 K C 2.218 178.836 176.600 0.030 0.000 1.050 236 K CA 0.932 57.233 56.287 0.024 0.000 0.935 236 K CB -0.270 32.250 32.500 0.033 0.000 0.715 236 K HN 0.105 nan 8.250 nan 0.000 0.439 237 V N 1.862 121.793 119.914 0.027 0.000 2.287 237 V HA -0.268 3.852 4.120 0.000 0.000 0.248 237 V C 2.316 178.429 176.094 0.032 0.000 1.053 237 V CA 1.686 64.008 62.300 0.036 0.000 1.027 237 V CB -0.358 31.476 31.823 0.018 0.000 0.646 237 V HN 0.343 nan 8.190 nan 0.000 0.447 238 L N -0.464 120.772 121.223 0.021 0.000 2.093 238 L HA -0.223 4.117 4.340 0.000 0.000 0.208 238 L C 2.625 179.509 176.870 0.023 0.000 1.085 238 L CA 1.773 56.626 54.840 0.022 0.000 0.755 238 L CB -0.572 41.495 42.059 0.014 0.000 0.904 238 L HN 0.435 nan 8.230 nan 0.000 0.435 239 Q N 0.035 119.847 119.800 0.021 0.000 2.084 239 Q HA -0.222 4.118 4.340 0.000 0.000 0.202 239 Q C 2.062 178.076 176.000 0.024 0.000 0.978 239 Q CA 1.367 57.182 55.803 0.020 0.000 0.844 239 Q CB 0.180 28.929 28.738 0.018 0.000 0.898 239 Q HN 0.366 nan 8.270 nan 0.000 0.426 240 E N 0.504 120.721 120.200 0.028 0.000 2.077 240 E HA -0.195 4.155 4.350 0.000 0.000 0.193 240 E C 1.930 178.550 176.600 0.032 0.000 0.989 240 E CA 0.838 57.256 56.400 0.029 0.000 0.800 240 E CB -0.354 29.367 29.700 0.035 0.000 0.746 240 E HN 0.315 nan 8.360 nan 0.000 0.452 241 R N 1.333 121.856 120.500 0.038 0.000 2.081 241 R HA -0.139 4.201 4.340 0.000 0.000 0.235 241 R C 1.074 177.398 176.300 0.040 0.000 1.131 241 R CA 1.458 57.584 56.100 0.044 0.000 0.960 241 R CB -0.262 30.068 30.300 0.049 0.000 0.856 241 R HN 0.017 nan 8.270 nan 0.000 0.436 242 D N -0.237 120.182 120.400 0.033 0.000 2.263 242 D HA -0.069 4.571 4.640 0.000 0.000 0.208 242 D C 1.482 177.799 176.300 0.028 0.000 0.971 242 D CA 1.333 55.350 54.000 0.029 0.000 0.867 242 D CB -0.345 40.468 40.800 0.022 0.000 0.929 242 D HN 0.526 nan 8.370 nan 0.000 0.492 243 G N -0.197 108.619 108.800 0.027 0.000 2.920 243 G HA2 0.108 4.068 3.960 0.000 0.000 0.208 243 G HA3 0.108 4.068 3.960 0.000 0.000 0.208 243 G C 0.658 175.574 174.900 0.027 0.000 1.159 243 G CA -0.131 44.983 45.100 0.023 0.000 0.784 243 G HN 0.173 nan 8.290 nan 0.000 0.535 244 L N 0.873 122.118 121.223 0.037 0.000 2.379 244 L HA 0.426 4.766 4.340 0.000 0.000 0.269 244 L C 0.479 177.388 176.870 0.066 0.000 1.084 244 L CA -1.212 53.658 54.840 0.050 0.000 0.802 244 L CB 0.969 43.067 42.059 0.066 0.000 1.175 244 L HN 0.037 nan 8.230 nan 0.000 0.448 245 R N 1.406 121.958 120.500 0.087 0.000 2.640 245 R HA -0.028 4.312 4.340 0.000 0.000 0.270 245 R C 1.078 177.438 176.300 0.101 0.000 1.024 245 R CA -0.146 56.015 56.100 0.102 0.000 1.085 245 R CB 0.334 30.728 30.300 0.157 0.000 0.963 245 R HN 0.626 nan 8.270 nan 0.000 0.426 246 R N 1.838 122.372 120.500 0.057 0.000 2.113 246 R HA -0.183 4.157 4.340 0.000 0.000 0.244 246 R C 1.624 177.923 176.300 -0.002 0.000 1.142 246 R CA 2.055 58.171 56.100 0.027 0.000 0.953 246 R CB -0.283 30.023 30.300 0.010 0.000 0.860 246 R HN 0.479 nan 8.270 nan 0.000 0.438 247 V N 0.415 120.304 119.914 -0.042 0.000 2.867 247 V HA -0.161 3.959 4.120 0.000 0.000 0.260 247 V C 1.079 176.967 176.094 -0.343 0.000 1.099 247 V CA 1.511 63.697 62.300 -0.190 0.000 1.122 247 V CB -0.553 31.113 31.823 -0.261 0.000 0.708 247 V HN 0.441 nan 8.190 nan 0.000 0.490 248 H N -0.468 118.617 119.070 0.025 0.000 2.475 248 H HA 0.339 4.895 4.556 0.000 0.000 0.276 248 H C 0.661 176.008 175.328 0.032 0.000 1.126 248 H CA -0.210 55.853 56.048 0.025 0.000 1.023 248 H CB 0.289 30.059 29.762 0.014 0.000 1.669 248 H HN 0.295 nan 8.280 nan 0.000 0.573 249 R N 3.163 123.721 120.500 0.096 0.000 2.233 249 R HA 0.212 4.552 4.340 0.000 0.000 0.334 249 R C -2.555 173.800 176.300 0.092 0.000 1.037 249 R CA -1.452 54.699 56.100 0.085 0.000 0.920 249 R CB 0.911 31.247 30.300 0.060 0.000 1.137 249 R HN 0.108 nan 8.270 nan 0.000 0.492 250 P HA 0.207 nan 4.420 nan 0.000 0.279 250 P C -0.895 176.489 177.300 0.139 0.000 1.252 250 P CA -0.470 62.712 63.100 0.136 0.000 0.811 250 P CB 1.386 33.156 31.700 0.118 0.000 1.035 251 A N 1.459 124.392 122.820 0.187 0.000 2.332 251 A HA 0.438 4.758 4.320 0.000 0.000 0.258 251 A C -0.191 177.490 177.584 0.162 0.000 1.087 251 A CA -0.339 51.791 52.037 0.155 0.000 0.802 251 A CB 0.084 19.187 19.000 0.171 0.000 1.042 251 A HN 0.367 nan 8.150 nan 0.000 0.489 252 V N 2.324 122.304 119.914 0.109 0.000 2.487 252 V HA 0.474 4.594 4.120 0.000 0.000 0.298 252 V C -0.702 175.436 176.094 0.073 0.000 1.028 252 V CA -0.238 62.123 62.300 0.102 0.000 0.860 252 V CB 1.039 32.902 31.823 0.067 0.000 0.991 252 V HN 0.723 nan 8.190 nan 0.000 0.427 253 L N 4.945 126.224 121.223 0.092 0.000 2.323 253 L HA 0.738 5.079 4.340 0.000 0.000 0.265 253 L C -0.348 176.552 176.870 0.050 0.000 1.012 253 L CA -0.644 54.225 54.840 0.048 0.000 0.820 253 L CB 2.162 44.234 42.059 0.021 0.000 1.334 253 L HN 0.346 nan 8.230 nan 0.000 0.427 254 V N 0.996 120.925 119.914 0.024 0.000 2.495 254 V HA 0.453 4.573 4.120 0.000 0.000 0.298 254 V C -0.257 175.857 176.094 0.034 0.000 1.031 254 V CA -0.880 61.430 62.300 0.017 0.000 0.871 254 V CB 1.695 33.513 31.823 -0.009 0.000 0.988 254 V HN 0.642 nan 8.190 nan 0.000 0.432 255 K N 5.731 126.163 120.400 0.054 0.000 2.240 255 K HA 0.653 4.973 4.320 0.000 0.000 0.271 255 K C -0.517 176.118 176.600 0.058 0.000 1.018 255 K CA -0.491 55.837 56.287 0.069 0.000 0.874 255 K CB 1.003 33.566 32.500 0.104 0.000 1.098 255 K HN 0.781 nan 8.250 nan 0.000 0.458 256 I N 0.547 121.146 120.570 0.048 0.000 2.863 256 I HA 0.674 4.844 4.170 0.000 0.000 0.311 256 I C -0.212 175.931 176.117 0.044 0.000 1.026 256 I CA -1.133 60.191 61.300 0.041 0.000 1.077 256 I CB 1.907 39.925 38.000 0.029 0.000 1.262 256 I HN 0.587 nan 8.210 nan 0.000 0.461 257 A N 3.578 126.420 122.820 0.037 0.000 2.287 257 A HA 0.615 4.935 4.320 0.000 0.000 0.273 257 A C -1.895 175.707 177.584 0.030 0.000 1.091 257 A CA -1.415 50.643 52.037 0.034 0.000 0.817 257 A CB -0.204 18.813 19.000 0.028 0.000 1.069 257 A HN 0.765 nan 8.150 nan 0.000 0.492 258 P HA 0.107 nan 4.420 nan 0.000 0.261 258 P C -0.424 176.888 177.300 0.021 0.000 1.268 258 P CA 0.449 63.564 63.100 0.026 0.000 0.833 258 P CB 0.419 32.135 31.700 0.026 0.000 1.231 259 D N 0.190 120.601 120.400 0.018 0.000 2.463 259 D HA 0.176 4.816 4.640 0.000 0.000 0.224 259 D C 0.722 177.030 176.300 0.014 0.000 1.174 259 D CA -0.040 53.969 54.000 0.014 0.000 0.829 259 D CB 0.476 41.283 40.800 0.011 0.000 0.993 259 D HN 0.240 nan 8.370 nan 0.000 0.497 260 L N 1.142 122.375 121.223 0.016 0.000 2.436 260 L HA 0.176 4.516 4.340 0.000 0.000 0.265 260 L C 1.450 178.329 176.870 0.014 0.000 1.168 260 L CA -0.320 54.529 54.840 0.015 0.000 0.815 260 L CB 0.589 42.658 42.059 0.017 0.000 1.109 260 L HN -0.039 nan 8.230 nan 0.000 0.462 261 T N -1.764 112.798 114.554 0.012 0.000 2.816 261 T HA 0.124 4.474 4.350 0.000 0.000 0.282 261 T C 1.152 175.859 174.700 0.012 0.000 0.993 261 T CA -0.610 61.496 62.100 0.011 0.000 0.994 261 T CB 1.231 70.105 68.868 0.009 0.000 1.025 261 T HN 0.548 nan 8.240 nan 0.000 0.529 262 S N 0.208 115.916 115.700 0.012 0.000 2.382 262 S HA -0.159 4.311 4.470 0.000 0.000 0.228 262 S C 2.069 176.675 174.600 0.011 0.000 1.027 262 S CA 1.435 59.642 58.200 0.013 0.000 0.991 262 S CB -0.581 62.626 63.200 0.013 0.000 0.823 262 S HN 0.854 nan 8.310 nan 0.000 0.469 263 Q N 1.732 121.537 119.800 0.009 0.000 2.084 263 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 263 Q C 1.356 177.361 176.000 0.007 0.000 0.978 263 Q CA 1.749 57.557 55.803 0.007 0.000 0.844 263 Q CB -0.406 28.336 28.738 0.006 0.000 0.898 263 Q HN 0.352 nan 8.270 nan 0.000 0.426 264 D N 0.082 120.487 120.400 0.008 0.000 2.104 264 D HA -0.156 4.484 4.640 0.000 0.000 0.194 264 D C 1.677 177.982 176.300 0.008 0.000 0.994 264 D CA 1.422 55.427 54.000 0.008 0.000 0.830 264 D CB -0.075 40.731 40.800 0.010 0.000 0.959 264 D HN 0.364 nan 8.370 nan 0.000 0.452 265 K N 0.656 121.063 120.400 0.011 0.000 2.057 265 K HA -0.106 4.214 4.320 0.000 0.000 0.207 265 K C 2.136 178.740 176.600 0.008 0.000 1.049 265 K CA 0.880 57.174 56.287 0.012 0.000 0.931 265 K CB -0.026 32.485 32.500 0.018 0.000 0.714 265 K HN 0.232 nan 8.250 nan 0.000 0.440 266 E N 0.934 121.138 120.200 0.007 0.000 2.077 266 E HA -0.193 4.157 4.350 0.000 0.000 0.193 266 E C 1.610 178.210 176.600 -0.001 0.000 0.989 266 E CA 1.276 57.678 56.400 0.003 0.000 0.800 266 E CB -0.048 29.654 29.700 0.004 0.000 0.746 266 E HN 0.271 nan 8.360 nan 0.000 0.452 267 D N 0.653 121.053 120.400 0.000 0.000 2.117 267 D HA -0.117 4.523 4.640 0.000 0.000 0.197 267 D C 1.993 178.291 176.300 -0.004 0.000 0.987 267 D CA 0.820 54.819 54.000 -0.002 0.000 0.829 267 D CB -0.167 40.633 40.800 -0.000 0.000 0.961 267 D HN 0.185 nan 8.370 nan 0.000 0.460 268 I N 1.083 121.651 120.570 -0.003 0.000 2.226 268 I HA -0.239 3.931 4.170 0.000 0.000 0.245 268 I C 2.461 178.572 176.117 -0.010 0.000 1.100 268 I CA 0.951 62.247 61.300 -0.006 0.000 1.374 268 I CB -0.199 37.800 38.000 -0.001 0.000 1.057 268 I HN -0.078 nan 8.210 nan 0.000 0.413 269 A N -0.161 122.653 122.820 -0.009 0.000 1.908 269 A HA -0.260 4.060 4.320 0.000 0.000 0.218 269 A C 2.495 180.067 177.584 -0.020 0.000 1.181 269 A CA 2.307 54.334 52.037 -0.017 0.000 0.627 269 A CB -0.852 18.138 19.000 -0.017 0.000 0.818 269 A HN 0.414 nan 8.150 nan 0.000 0.445 270 S N -0.680 115.011 115.700 -0.015 0.000 2.356 270 S HA -0.132 4.338 4.470 0.000 0.000 0.223 270 S C 1.919 176.509 174.600 -0.015 0.000 1.032 270 S CA 1.729 59.920 58.200 -0.015 0.000 1.005 270 S CB -0.525 62.668 63.200 -0.011 0.000 0.867 270 S HN 0.302 nan 8.310 nan 0.000 0.449 271 V N 1.526 121.432 119.914 -0.013 0.000 2.343 271 V HA -0.108 4.012 4.120 0.000 0.000 0.247 271 V C 2.516 178.600 176.094 -0.016 0.000 1.051 271 V CA 1.689 63.980 62.300 -0.014 0.000 1.036 271 V CB -0.719 31.096 31.823 -0.013 0.000 0.654 271 V HN 0.424 nan 8.190 nan 0.000 0.451 272 V N -0.186 119.717 119.914 -0.018 0.000 2.332 272 V HA -0.303 3.817 4.120 0.000 0.000 0.248 272 V C 2.432 178.512 176.094 -0.024 0.000 1.055 272 V CA 2.171 64.459 62.300 -0.021 0.000 1.038 272 V CB -0.648 31.161 31.823 -0.024 0.000 0.651 272 V HN 0.545 nan 8.190 nan 0.000 0.450 273 K N -0.524 119.860 120.400 -0.027 0.000 2.167 273 K HA -0.152 4.169 4.320 0.000 0.000 0.203 273 K C 2.217 178.804 176.600 -0.022 0.000 1.052 273 K CA 1.175 57.445 56.287 -0.029 0.000 0.956 273 K CB -0.101 32.378 32.500 -0.034 0.000 0.735 273 K HN 0.548 nan 8.250 nan 0.000 0.451 274 E N 1.156 121.345 120.200 -0.018 0.000 2.077 274 E HA -0.158 4.192 4.350 0.000 0.000 0.193 274 E C 1.667 178.260 176.600 -0.012 0.000 0.989 274 E CA 0.918 57.310 56.400 -0.014 0.000 0.800 274 E CB 0.149 29.842 29.700 -0.012 0.000 0.746 274 E HN 0.226 nan 8.360 nan 0.000 0.452 275 L N -0.910 120.306 121.223 -0.012 0.000 2.529 275 L HA 0.234 4.574 4.340 0.000 0.000 0.223 275 L C 1.329 178.194 176.870 -0.008 0.000 1.113 275 L CA 0.395 55.230 54.840 -0.009 0.000 0.861 275 L CB 0.338 42.392 42.059 -0.008 0.000 1.012 275 L HN 0.393 nan 8.230 nan 0.000 0.461 276 G N 1.415 110.208 108.800 -0.012 0.000 2.171 276 G HA2 -0.264 3.696 3.960 0.000 0.000 0.238 276 G HA3 -0.264 3.696 3.960 0.000 0.000 0.238 276 G C 0.198 175.093 174.900 -0.009 0.000 1.039 276 G CA -0.318 44.774 45.100 -0.012 0.000 0.759 276 G HN 0.253 nan 8.290 nan 0.000 0.501 277 I N 0.693 121.256 120.570 -0.011 0.000 2.775 277 I HA 0.003 4.173 4.170 0.000 0.000 0.290 277 I C 1.443 177.555 176.117 -0.009 0.000 1.203 277 I CA 0.106 61.402 61.300 -0.007 0.000 1.433 277 I CB 0.449 38.443 38.000 -0.011 0.000 1.354 277 I HN 0.112 nan 8.210 nan 0.000 0.579 278 D N 4.512 124.912 120.400 -0.000 0.000 2.224 278 D HA 0.049 4.689 4.640 0.000 0.000 0.205 278 D C 0.767 177.051 176.300 -0.025 0.000 0.965 278 D CA 0.807 54.804 54.000 -0.005 0.000 0.852 278 D CB 0.335 41.145 40.800 0.017 0.000 0.947 278 D HN 0.776 nan 8.370 nan 0.000 0.494 279 G N -0.654 108.130 108.800 -0.028 0.000 2.441 279 G HA2 0.517 4.477 3.960 0.000 0.000 0.294 279 G HA3 0.517 4.477 3.960 0.000 0.000 0.294 279 G C -1.976 172.904 174.900 -0.035 0.000 1.393 279 G CA -0.794 44.277 45.100 -0.048 0.000 0.796 279 G HN 0.030 nan 8.290 nan 0.000 0.494 280 L N 0.039 121.240 121.223 -0.037 0.000 2.401 280 L HA 0.616 4.956 4.340 0.000 0.000 0.266 280 L C -0.539 176.324 176.870 -0.012 0.000 0.991 280 L CA -0.850 53.982 54.840 -0.013 0.000 0.818 280 L CB 2.524 44.582 42.059 -0.002 0.000 1.321 280 L HN 0.362 nan 8.230 nan 0.000 0.413 281 I N 3.026 123.605 120.570 0.015 0.000 2.330 281 I HA 0.296 4.466 4.170 0.000 0.000 0.289 281 I C -0.593 175.551 176.117 0.044 0.000 1.001 281 I CA -0.727 60.593 61.300 0.035 0.000 1.193 281 I CB 1.887 39.931 38.000 0.074 0.000 1.345 281 I HN 0.193 nan 8.210 nan 0.000 0.461 282 V N 5.737 125.676 119.914 0.041 0.000 2.333 282 V HA 0.360 4.480 4.120 0.000 0.000 0.274 282 V C -0.074 176.049 176.094 0.048 0.000 1.028 282 V CA -0.186 62.140 62.300 0.043 0.000 0.851 282 V CB 0.804 32.650 31.823 0.039 0.000 1.000 282 V HN 1.020 nan 8.190 nan 0.000 0.456 283 T N 1.686 116.270 114.554 0.049 0.000 1.183 283 T HA -0.156 4.194 4.350 0.000 0.000 0.708 283 T C -0.514 174.221 174.700 0.058 0.000 0.972 283 T CA -0.164 61.966 62.100 0.049 0.000 3.745 283 T CB -1.144 67.750 68.868 0.043 0.000 2.139 283 T HN 0.653 nan 8.240 nan 0.000 0.410 284 N N 1.662 120.397 118.700 0.058 0.000 2.452 284 N HA 0.599 5.339 4.740 0.000 0.000 0.296 284 N C 0.905 176.444 175.510 0.048 0.000 1.304 284 N CA 0.398 53.487 53.050 0.064 0.000 0.956 284 N CB 1.114 39.640 38.487 0.066 0.000 1.106 284 N HN 1.119 nan 8.380 nan 0.000 0.555 285 T N -2.302 112.276 114.554 0.040 0.000 2.788 285 T HA 0.198 4.548 4.350 0.000 0.000 0.287 285 T C 0.457 175.169 174.700 0.020 0.000 1.007 285 T CA -0.441 61.674 62.100 0.025 0.000 1.005 285 T CB 0.678 69.556 68.868 0.016 0.000 1.012 285 T HN 0.388 nan 8.240 nan 0.000 0.530 286 T N -0.093 114.470 114.554 0.015 0.000 2.859 286 T HA 0.415 4.765 4.350 0.000 0.000 0.281 286 T C 1.106 175.809 174.700 0.005 0.000 1.005 286 T CA -0.432 61.675 62.100 0.011 0.000 1.025 286 T CB 0.870 69.745 68.868 0.012 0.000 0.977 286 T HN 0.793 nan 8.240 nan 0.000 0.458 287 V N 2.128 122.044 119.914 0.002 0.000 3.649 287 V HA 0.295 4.415 4.120 0.000 0.000 0.275 287 V C 1.056 177.147 176.094 -0.005 0.000 1.281 287 V CA 0.272 62.570 62.300 -0.003 0.000 1.143 287 V CB -1.109 30.711 31.823 -0.005 0.000 0.892 287 V HN 0.806 nan 8.190 nan 0.000 0.441 288 S N 1.386 117.085 115.700 -0.002 0.000 2.632 288 S HA 0.560 5.030 4.470 0.000 0.000 0.267 288 S C 0.128 174.725 174.600 -0.005 0.000 1.276 288 S CA -0.671 57.528 58.200 -0.003 0.000 0.998 288 S CB 1.159 64.360 63.200 0.000 0.000 0.953 288 S HN 0.467 nan 8.310 nan 0.000 0.547 289 R N 1.823 122.318 120.500 -0.008 0.000 2.513 289 R HA 0.391 4.731 4.340 0.000 0.000 0.283 289 R C -2.931 173.364 176.300 -0.009 0.000 1.535 289 R CA -1.699 54.394 56.100 -0.011 0.000 1.315 289 R CB 0.276 30.566 30.300 -0.018 0.000 1.163 289 R HN 0.583 nan 8.270 nan 0.000 0.573 290 P HA -0.022 nan 4.420 nan 0.000 0.264 290 P C -0.214 177.082 177.300 -0.007 0.000 1.179 290 P CA 0.104 63.201 63.100 -0.005 0.000 0.763 290 P CB 0.599 32.298 31.700 -0.002 0.000 0.806 291 A N 2.400 125.216 122.820 -0.007 0.000 2.498 291 A HA 0.450 4.770 4.320 0.000 0.000 0.239 291 A C 1.493 179.072 177.584 -0.009 0.000 1.068 291 A CA 0.701 52.733 52.037 -0.009 0.000 0.766 291 A CB -0.824 18.171 19.000 -0.008 0.000 1.003 291 A HN 0.911 nan 8.150 nan 0.000 0.497 292 G N 0.581 109.375 108.800 -0.011 0.000 2.238 292 G HA2 -0.168 3.792 3.960 0.000 0.000 0.217 292 G HA3 -0.168 3.792 3.960 0.000 0.000 0.217 292 G C 0.183 175.076 174.900 -0.013 0.000 0.996 292 G CA -0.028 45.065 45.100 -0.011 0.000 0.632 292 G HN 0.807 nan 8.290 nan 0.000 0.503 293 L N 1.090 122.305 121.223 -0.013 0.000 2.499 293 L HA 0.195 4.535 4.340 0.000 0.000 0.273 293 L C 1.614 178.474 176.870 -0.017 0.000 1.195 293 L CA 0.109 54.940 54.840 -0.015 0.000 0.882 293 L CB 0.780 42.830 42.059 -0.015 0.000 1.133 293 L HN 0.145 nan 8.230 nan 0.000 0.483 294 Q N 2.338 122.127 119.800 -0.018 0.000 2.378 294 Q HA 0.145 4.485 4.340 0.000 0.000 0.229 294 Q C 0.929 176.919 176.000 -0.017 0.000 0.882 294 Q CA 0.195 55.987 55.803 -0.018 0.000 0.936 294 Q CB 0.506 29.233 28.738 -0.018 0.000 1.092 294 Q HN 0.815 nan 8.270 nan 0.000 0.535 295 G N 0.778 109.569 108.800 -0.014 0.000 2.321 295 G HA2 0.162 4.122 3.960 0.000 0.000 0.237 295 G HA3 0.162 4.122 3.960 0.000 0.000 0.237 295 G C 0.981 175.870 174.900 -0.018 0.000 1.282 295 G CA 0.511 45.606 45.100 -0.008 0.000 0.886 295 G HN 0.247 nan 8.290 nan 0.000 0.528 296 A N 2.334 125.145 122.820 -0.016 0.000 2.019 296 A HA -0.001 4.319 4.320 0.000 0.000 0.219 296 A C 1.999 179.551 177.584 -0.053 0.000 1.164 296 A CA 0.845 52.865 52.037 -0.028 0.000 0.644 296 A CB -0.133 18.856 19.000 -0.019 0.000 0.805 296 A HN 0.626 nan 8.150 nan 0.000 0.449 297 L N 0.046 121.236 121.223 -0.056 0.000 2.728 297 L HA 0.087 4.427 4.340 0.000 0.000 0.235 297 L C 2.132 178.927 176.870 -0.125 0.000 1.197 297 L CA 0.120 54.885 54.840 -0.125 0.000 0.992 297 L CB -0.313 41.674 42.059 -0.120 0.000 1.263 297 L HN 0.528 nan 8.230 nan 0.000 0.484 298 R N -0.921 119.533 120.500 -0.076 0.000 2.200 298 R HA -0.079 4.261 4.340 0.000 0.000 0.234 298 R C 1.275 177.528 176.300 -0.078 0.000 1.127 298 R CA 1.349 57.413 56.100 -0.060 0.000 0.989 298 R CB -0.447 29.829 30.300 -0.040 0.000 0.869 298 R HN 0.116 nan 8.270 nan 0.000 0.459 299 S N 0.594 116.232 115.700 -0.103 0.000 2.597 299 S HA 0.112 4.582 4.470 0.000 0.000 0.224 299 S C -0.342 174.171 174.600 -0.145 0.000 0.955 299 S CA -0.307 57.831 58.200 -0.103 0.000 0.933 299 S CB 0.134 63.283 63.200 -0.086 0.000 0.788 299 S HN 0.273 nan 8.310 nan 0.000 0.488 300 E N 2.275 122.345 120.200 -0.217 0.000 2.383 300 E HA 0.122 4.472 4.350 0.000 0.000 0.264 300 E C 0.088 176.594 176.600 -0.156 0.000 1.050 300 E CA 0.248 56.465 56.400 -0.306 0.000 0.896 300 E CB 0.597 29.917 29.700 -0.634 0.000 0.982 300 E HN 0.050 nan 8.360 nan 0.000 0.424 301 T N 1.190 115.677 114.554 -0.113 0.000 2.919 301 T HA 0.514 4.864 4.350 0.000 0.000 0.302 301 T C 0.313 175.008 174.700 -0.007 0.000 1.031 301 T CA 0.472 62.544 62.100 -0.048 0.000 1.127 301 T CB 0.811 69.659 68.868 -0.033 0.000 0.952 301 T HN 0.655 nan 8.240 nan 0.000 0.540 302 G N 1.067 109.865 108.800 -0.004 0.000 2.369 302 G HA2 0.411 4.371 3.960 0.000 0.000 0.295 302 G HA3 0.411 4.371 3.960 0.000 0.000 0.295 302 G C -0.486 174.417 174.900 0.005 0.000 1.298 302 G CA -0.527 44.580 45.100 0.012 0.000 0.940 302 G HN 0.868 nan 8.290 nan 0.000 0.536 303 G N -0.856 107.950 108.800 0.009 0.000 2.338 303 G HA2 0.671 4.631 3.960 0.000 0.000 0.298 303 G HA3 0.671 4.631 3.960 0.000 0.000 0.298 303 G C -0.456 174.450 174.900 0.009 0.000 1.140 303 G CA -0.261 44.843 45.100 0.006 0.000 0.860 303 G HN 1.230 nan 8.290 nan 0.000 0.470 304 L N 3.105 124.332 121.223 0.008 0.000 2.292 304 L HA 0.680 5.020 4.340 0.000 0.000 0.284 304 L C 0.549 177.423 176.870 0.007 0.000 1.065 304 L CA -0.134 54.712 54.840 0.009 0.000 0.806 304 L CB 1.336 43.401 42.059 0.008 0.000 1.175 304 L HN 0.613 nan 8.230 nan 0.000 0.431 305 S N 2.906 118.608 115.700 0.003 0.000 2.704 305 S HA 1.039 5.509 4.470 0.000 0.000 0.296 305 S C -0.019 174.596 174.600 0.025 0.000 1.138 305 S CA -0.193 58.007 58.200 0.000 0.000 0.875 305 S CB 1.345 64.515 63.200 -0.050 0.000 1.151 305 S HN 1.744 nan 8.310 nan 0.000 0.500 306 G N 1.149 109.973 108.800 0.039 0.000 2.548 306 G HA2 -0.169 3.791 3.960 0.000 0.000 0.208 306 G HA3 -0.169 3.791 3.960 0.000 0.000 0.208 306 G C 0.305 175.238 174.900 0.055 0.000 1.308 306 G CA 0.115 45.257 45.100 0.070 0.000 0.924 306 G HN 0.909 nan 8.290 nan 0.000 0.540 307 K N 0.741 121.170 120.400 0.049 0.000 2.059 307 K HA -0.117 4.203 4.320 0.000 0.000 0.212 307 K C -0.160 176.454 176.600 0.024 0.000 1.050 307 K CA 2.316 58.625 56.287 0.037 0.000 0.927 307 K CB -0.858 31.656 32.500 0.023 0.000 0.714 307 K HN 0.305 nan 8.250 nan 0.000 0.447 308 P HA -0.136 nan 4.420 nan 0.000 0.225 308 P C 0.949 178.258 177.300 0.015 0.000 1.148 308 P CA 0.813 63.920 63.100 0.011 0.000 0.779 308 P CB 0.114 31.818 31.700 0.007 0.000 0.780 309 L N -1.298 119.938 121.223 0.022 0.000 2.416 309 L HA 0.214 4.554 4.340 0.000 0.000 0.216 309 L C 2.322 179.208 176.870 0.027 0.000 1.098 309 L CA 0.925 55.779 54.840 0.023 0.000 0.840 309 L CB -0.636 41.439 42.059 0.027 0.000 0.981 309 L HN -0.295 nan 8.230 nan 0.000 0.462 310 R N 0.078 120.596 120.500 0.030 0.000 2.143 310 R HA -0.252 4.088 4.340 0.000 0.000 0.239 310 R C 1.569 177.883 176.300 0.024 0.000 1.126 310 R CA 2.616 58.734 56.100 0.031 0.000 0.927 310 R CB -0.418 29.901 30.300 0.033 0.000 0.860 310 R HN 0.382 nan 8.270 nan 0.000 0.433 311 D N 0.077 120.488 120.400 0.018 0.000 2.224 311 D HA -0.112 4.528 4.640 0.000 0.000 0.205 311 D C 1.695 178.004 176.300 0.015 0.000 0.965 311 D CA 0.535 54.543 54.000 0.013 0.000 0.852 311 D CB -0.140 40.665 40.800 0.009 0.000 0.947 311 D HN 0.179 nan 8.370 nan 0.000 0.494 312 L N 0.861 122.094 121.223 0.016 0.000 2.046 312 L HA -0.152 4.188 4.340 0.000 0.000 0.208 312 L C 2.140 179.023 176.870 0.022 0.000 1.077 312 L CA 1.792 56.642 54.840 0.017 0.000 0.747 312 L CB -0.822 41.248 42.059 0.017 0.000 0.896 312 L HN 0.055 nan 8.230 nan 0.000 0.432 313 S N -2.568 113.147 115.700 0.025 0.000 2.368 313 S HA -0.170 4.300 4.470 0.000 0.000 0.224 313 S C 1.878 176.496 174.600 0.029 0.000 1.029 313 S CA 1.420 59.638 58.200 0.030 0.000 0.988 313 S CB -1.217 62.004 63.200 0.035 0.000 0.838 313 S HN 0.507 nan 8.310 nan 0.000 0.462 314 T N 2.342 116.910 114.554 0.024 0.000 2.746 314 T HA -0.078 4.272 4.350 0.000 0.000 0.267 314 T C 2.018 176.731 174.700 0.023 0.000 1.039 314 T CA 1.525 63.636 62.100 0.018 0.000 1.142 314 T CB -0.385 68.489 68.868 0.009 0.000 0.866 314 T HN 0.391 nan 8.240 nan 0.000 0.444 315 Q N 0.546 120.359 119.800 0.021 0.000 2.167 315 Q HA -0.043 4.297 4.340 0.000 0.000 0.202 315 Q C 2.531 178.556 176.000 0.041 0.000 0.970 315 Q CA 1.229 57.047 55.803 0.025 0.000 0.855 315 Q CB -0.680 28.069 28.738 0.018 0.000 0.911 315 Q HN 0.512 nan 8.270 nan 0.000 0.438 316 T N 1.403 115.981 114.554 0.039 0.000 2.857 316 T HA -0.019 4.331 4.350 0.000 0.000 0.266 316 T C 2.036 176.772 174.700 0.060 0.000 1.048 316 T CA 0.622 62.749 62.100 0.045 0.000 1.139 316 T CB -0.094 68.797 68.868 0.038 0.000 0.874 316 T HN 0.174 nan 8.240 nan 0.000 0.455 317 I N 0.696 121.301 120.570 0.058 0.000 2.179 317 I HA -0.171 3.999 4.170 0.000 0.000 0.242 317 I C 2.853 179.042 176.117 0.120 0.000 1.088 317 I CA 1.238 62.580 61.300 0.070 0.000 1.357 317 I CB -0.314 37.711 38.000 0.041 0.000 1.051 317 I HN 0.112 nan 8.210 nan 0.000 0.409 318 R N 0.801 121.374 120.500 0.123 0.000 2.083 318 R HA -0.252 4.088 4.340 0.000 0.000 0.237 318 R C 2.276 178.737 176.300 0.269 0.000 1.137 318 R CA 2.060 58.290 56.100 0.217 0.000 0.951 318 R CB -0.193 30.164 30.300 0.095 0.000 0.851 318 R HN 0.376 nan 8.270 nan 0.000 0.434 319 E N -0.413 119.880 120.200 0.155 0.000 2.047 319 E HA -0.191 4.159 4.350 0.000 0.000 0.191 319 E C 1.922 178.590 176.600 0.113 0.000 0.987 319 E CA 1.265 57.742 56.400 0.127 0.000 0.799 319 E CB 0.099 29.845 29.700 0.076 0.000 0.752 319 E HN 0.222 nan 8.360 nan 0.000 0.449 320 M N -0.231 119.428 119.600 0.098 0.000 2.213 320 M HA -0.150 4.330 4.480 0.000 0.000 0.263 320 M C 2.101 178.437 176.300 0.059 0.000 1.062 320 M CA 1.258 56.596 55.300 0.064 0.000 1.105 320 M CB -1.152 31.481 32.600 0.054 0.000 1.385 320 M HN 0.246 nan 8.290 nan 0.000 0.417 321 Y N 1.180 121.457 120.300 -0.039 0.000 2.145 321 Y HA -0.162 4.388 4.550 -0.000 0.000 0.286 321 Y C 2.428 178.230 175.900 -0.162 0.000 1.145 321 Y CA 2.130 60.150 58.100 -0.134 0.000 1.148 321 Y CB -0.352 37.969 38.460 -0.231 0.000 0.981 321 Y HN 0.198 nan 8.280 nan 0.000 0.507 322 A N 0.116 122.953 122.820 0.028 0.000 1.898 322 A HA -0.146 4.174 4.320 0.000 0.000 0.216 322 A C 2.259 179.811 177.584 -0.053 0.000 1.181 322 A CA 1.745 53.782 52.037 0.000 0.000 0.620 322 A CB -1.166 17.945 19.000 0.185 0.000 0.819 322 A HN 0.543 nan 8.150 nan 0.000 0.442 323 L N 0.013 121.224 121.223 -0.020 0.000 2.191 323 L HA -0.122 4.218 4.340 0.000 0.000 0.212 323 L C 2.264 179.091 176.870 -0.072 0.000 1.103 323 L CA 1.627 56.449 54.840 -0.031 0.000 0.769 323 L CB -0.472 41.583 42.059 -0.007 0.000 0.908 323 L HN 0.637 nan 8.230 nan 0.000 0.438 324 T N -5.168 109.312 114.554 -0.123 0.000 3.145 324 T HA 0.164 4.514 4.350 0.000 0.000 0.255 324 T C 0.641 175.206 174.700 -0.226 0.000 1.039 324 T CA -0.344 61.666 62.100 -0.150 0.000 0.928 324 T CB 0.444 69.229 68.868 -0.137 0.000 1.029 324 T HN 0.138 nan 8.240 nan 0.000 0.554 325 Q N 0.391 120.034 119.800 -0.261 0.000 2.480 325 Q HA -0.156 4.184 4.340 0.000 0.000 0.265 325 Q C 1.301 177.022 176.000 -0.465 0.000 1.072 325 Q CA 1.183 56.813 55.803 -0.288 0.000 1.018 325 Q CB -2.310 26.327 28.738 -0.168 0.000 1.433 325 Q HN 1.138 nan 8.270 nan 0.000 0.513 326 G N -0.928 107.359 108.800 -0.854 0.000 2.166 326 G HA2 -0.423 3.537 3.960 0.000 0.000 0.260 326 G HA3 -0.423 3.537 3.960 0.000 0.000 0.260 326 G C 0.683 175.319 174.900 -0.441 0.000 0.986 326 G CA 0.728 45.126 45.100 -1.170 0.000 0.683 326 G HN 0.483 nan 8.290 nan 0.000 0.527 327 R N -1.060 119.260 120.500 -0.299 0.000 2.334 327 R HA 0.326 4.666 4.340 0.000 0.000 0.216 327 R C 0.312 176.543 176.300 -0.116 0.000 0.905 327 R CA 0.386 56.390 56.100 -0.159 0.000 1.064 327 R CB 0.846 31.071 30.300 -0.125 0.000 1.046 327 R HN 0.314 nan 8.270 nan 0.000 0.508 328 V N 2.953 122.790 119.914 -0.130 0.000 2.350 328 V HA 0.262 4.383 4.120 0.000 0.000 0.285 328 V C -2.301 173.762 176.094 -0.051 0.000 1.014 328 V CA -2.418 59.835 62.300 -0.079 0.000 0.831 328 V CB 1.630 33.410 31.823 -0.073 0.000 1.000 328 V HN -0.057 nan 8.190 nan 0.000 0.433 329 P HA 0.176 nan 4.420 nan 0.000 0.264 329 P C -0.630 176.636 177.300 -0.056 0.000 1.183 329 P CA 0.505 63.571 63.100 -0.057 0.000 0.763 329 P CB 0.428 32.072 31.700 -0.094 0.000 0.807 330 I N 3.830 124.374 120.570 -0.043 0.000 2.498 330 I HA 0.355 4.525 4.170 0.000 0.000 0.290 330 I C 0.003 176.078 176.117 -0.070 0.000 1.032 330 I CA -0.711 60.569 61.300 -0.033 0.000 1.073 330 I CB 1.685 39.702 38.000 0.030 0.000 1.251 330 I HN 0.124 nan 8.210 nan 0.000 0.426 331 I N 5.243 125.774 120.570 -0.066 0.000 2.312 331 I HA 0.336 4.506 4.170 0.000 0.000 0.290 331 I C 0.702 176.831 176.117 0.021 0.000 1.008 331 I CA -0.280 60.997 61.300 -0.039 0.000 1.226 331 I CB 1.301 39.285 38.000 -0.027 0.000 1.371 331 I HN 0.620 nan 8.210 nan 0.000 0.468 332 G N 5.541 114.358 108.800 0.029 0.000 2.338 332 G HA2 0.513 4.473 3.960 0.000 0.000 0.298 332 G HA3 0.513 4.473 3.960 0.000 0.000 0.298 332 G C -1.049 173.888 174.900 0.062 0.000 1.140 332 G CA -0.311 44.812 45.100 0.037 0.000 0.860 332 G HN 0.419 nan 8.290 nan 0.000 0.470 333 V N 1.576 121.527 119.914 0.062 0.000 2.932 333 V HA 0.940 5.060 4.120 0.000 0.000 0.307 333 V C -0.189 175.943 176.094 0.064 0.000 1.147 333 V CA 0.498 62.840 62.300 0.071 0.000 0.951 333 V CB 1.809 33.683 31.823 0.084 0.000 1.031 333 V HN 2.070 nan 8.190 nan 0.000 0.426 334 G N 3.480 112.319 108.800 0.066 0.000 2.661 334 G HA2 0.523 4.483 3.960 0.000 0.000 0.262 334 G HA3 0.523 4.483 3.960 0.000 0.000 0.262 334 G C 0.614 175.549 174.900 0.058 0.000 1.310 334 G CA 0.215 45.350 45.100 0.058 0.000 1.160 334 G HN 2.383 nan 8.290 nan 0.000 0.598 335 G N -0.532 108.308 108.800 0.067 0.000 2.179 335 G HA2 0.004 3.964 3.960 0.000 0.000 0.257 335 G HA3 0.004 3.964 3.960 0.000 0.000 0.257 335 G C 0.547 175.497 174.900 0.084 0.000 1.010 335 G CA 0.614 45.758 45.100 0.074 0.000 0.736 335 G HN 1.776 nan 8.290 nan 0.000 0.513 336 V N 1.208 121.176 119.914 0.090 0.000 2.432 336 V HA 0.543 4.663 4.120 0.000 0.000 0.271 336 V C 1.187 177.354 176.094 0.122 0.000 1.046 336 V CA 0.906 63.259 62.300 0.088 0.000 0.945 336 V CB 1.401 33.272 31.823 0.080 0.000 0.992 336 V HN 0.985 nan 8.190 nan 0.000 0.471 337 S N 1.704 117.475 115.700 0.118 0.000 2.817 337 S HA 0.285 4.755 4.470 0.000 0.000 0.262 337 S C 0.266 174.907 174.600 0.067 0.000 1.051 337 S CA 0.226 58.525 58.200 0.164 0.000 1.185 337 S CB 0.459 63.830 63.200 0.284 0.000 1.152 337 S HN 0.906 nan 8.310 nan 0.000 0.653 338 S N -0.819 114.897 115.700 0.027 0.000 2.656 338 S HA 0.741 5.211 4.470 0.000 0.000 0.273 338 S C 1.075 175.663 174.600 -0.021 0.000 1.168 338 S CA -0.213 57.975 58.200 -0.020 0.000 0.817 338 S CB 0.651 63.831 63.200 -0.033 0.000 1.146 338 S HN 0.334 nan 8.310 nan 0.000 0.475 339 G N 0.212 108.989 108.800 -0.039 0.000 2.422 339 G HA2 -0.184 3.776 3.960 0.000 0.000 0.218 339 G HA3 -0.184 3.776 3.960 0.000 0.000 0.218 339 G C 1.152 176.044 174.900 -0.014 0.000 1.146 339 G CA 1.132 46.213 45.100 -0.033 0.000 0.769 339 G HN 0.839 nan 8.290 nan 0.000 0.547 340 Q N 0.224 120.017 119.800 -0.011 0.000 2.084 340 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 340 Q C 1.956 177.956 176.000 -0.000 0.000 0.978 340 Q CA 1.718 57.520 55.803 -0.003 0.000 0.844 340 Q CB -0.136 28.599 28.738 -0.004 0.000 0.898 340 Q HN 0.360 nan 8.270 nan 0.000 0.426 341 D N 0.372 120.774 120.400 0.004 0.000 2.123 341 D HA -0.170 4.470 4.640 0.000 0.000 0.196 341 D C 1.744 178.050 176.300 0.010 0.000 0.992 341 D CA 1.457 55.464 54.000 0.013 0.000 0.833 341 D CB -0.328 40.490 40.800 0.029 0.000 0.954 341 D HN 0.429 nan 8.370 nan 0.000 0.455 342 A N 0.844 123.668 122.820 0.008 0.000 1.877 342 A HA -0.135 4.185 4.320 0.000 0.000 0.216 342 A C 2.175 179.749 177.584 -0.017 0.000 1.186 342 A CA 1.023 53.063 52.037 0.005 0.000 0.620 342 A CB -0.798 18.206 19.000 0.007 0.000 0.822 342 A HN 0.226 nan 8.150 nan 0.000 0.443 343 L N 0.246 121.456 121.223 -0.023 0.000 2.131 343 L HA -0.139 4.201 4.340 0.000 0.000 0.210 343 L C 2.160 179.001 176.870 -0.048 0.000 1.092 343 L CA 2.159 56.972 54.840 -0.045 0.000 0.759 343 L CB -0.623 41.423 42.059 -0.021 0.000 0.903 343 L HN 0.517 nan 8.230 nan 0.000 0.435 344 E N -0.660 119.525 120.200 -0.025 0.000 2.110 344 E HA -0.239 4.111 4.350 0.000 0.000 0.193 344 E C 2.100 178.678 176.600 -0.037 0.000 0.988 344 E CA 1.224 57.610 56.400 -0.024 0.000 0.804 344 E CB -0.057 29.637 29.700 -0.010 0.000 0.745 344 E HN 0.520 nan 8.360 nan 0.000 0.458 345 K N 0.409 120.790 120.400 -0.031 0.000 2.103 345 K HA -0.052 4.268 4.320 0.000 0.000 0.204 345 K C 2.142 178.699 176.600 -0.072 0.000 1.052 345 K CA 0.701 56.968 56.287 -0.034 0.000 0.945 345 K CB 0.015 32.509 32.500 -0.010 0.000 0.722 345 K HN 0.095 nan 8.250 nan 0.000 0.443 346 I N 0.948 121.464 120.570 -0.089 0.000 2.202 346 I HA -0.268 3.902 4.170 0.000 0.000 0.242 346 I C 2.262 178.268 176.117 -0.186 0.000 1.091 346 I CA 1.221 62.438 61.300 -0.138 0.000 1.368 346 I CB -0.174 37.737 38.000 -0.148 0.000 1.058 346 I HN 0.106 nan 8.210 nan 0.000 0.410 347 R N 0.800 121.203 120.500 -0.162 0.000 2.152 347 R HA -0.075 4.265 4.340 0.000 0.000 0.232 347 R C 2.172 178.399 176.300 -0.122 0.000 1.117 347 R CA 1.298 57.310 56.100 -0.145 0.000 0.981 347 R CB -0.391 29.862 30.300 -0.079 0.000 0.870 347 R HN 0.361 nan 8.270 nan 0.000 0.451 348 A N -0.056 122.698 122.820 -0.111 0.000 2.167 348 A HA 0.156 4.476 4.320 0.000 0.000 0.214 348 A C 1.508 179.001 177.584 -0.151 0.000 1.151 348 A CA 1.256 53.258 52.037 -0.058 0.000 0.735 348 A CB 0.186 19.170 19.000 -0.027 0.000 0.802 348 A HN 0.460 nan 8.150 nan 0.000 0.467 349 G N -2.818 105.748 108.800 -0.391 0.000 2.370 349 G HA2 0.270 4.230 3.960 0.000 0.000 0.174 349 G HA3 0.270 4.230 3.960 0.000 0.000 0.174 349 G C 0.288 175.026 174.900 -0.271 0.000 1.002 349 G CA -0.008 44.621 45.100 -0.785 0.000 0.730 349 G HN 1.270 nan 8.290 nan 0.000 0.497 350 A N 0.652 123.379 122.820 -0.156 0.000 2.401 350 A HA 0.749 5.069 4.320 0.000 0.000 0.259 350 A C 1.330 178.849 177.584 -0.108 0.000 1.103 350 A CA 1.017 53.002 52.037 -0.086 0.000 0.789 350 A CB 0.826 19.793 19.000 -0.055 0.000 1.035 350 A HN 0.669 nan 8.150 nan 0.000 0.491 351 S N 1.003 116.636 115.700 -0.111 0.000 2.486 351 S HA 0.275 4.745 4.470 0.000 0.000 0.220 351 S C 0.371 174.855 174.600 -0.192 0.000 1.011 351 S CA 0.493 58.604 58.200 -0.148 0.000 0.921 351 S CB -0.317 62.782 63.200 -0.168 0.000 0.785 351 S HN 0.587 nan 8.310 nan 0.000 0.517 352 L N 0.575 121.691 121.223 -0.179 0.000 2.409 352 L HA 0.691 5.031 4.340 0.000 0.000 0.255 352 L C -1.028 175.863 176.870 0.034 0.000 1.027 352 L CA -1.061 53.701 54.840 -0.130 0.000 0.834 352 L CB 2.180 43.997 42.059 -0.402 0.000 1.426 352 L HN -0.043 nan 8.230 nan 0.000 0.411 353 V N -1.357 118.660 119.914 0.172 0.000 3.130 353 V HA 0.727 4.848 4.120 0.000 0.000 0.310 353 V C -1.188 175.028 176.094 0.204 0.000 1.158 353 V CA -0.527 61.865 62.300 0.155 0.000 1.029 353 V CB 2.072 33.950 31.823 0.091 0.000 1.057 353 V HN 0.881 nan 8.190 nan 0.000 0.436 354 Q N 1.351 121.222 119.800 0.118 0.000 2.495 354 Q HA 0.863 5.203 4.340 0.000 0.000 0.287 354 Q C -1.607 174.429 176.000 0.060 0.000 1.078 354 Q CA -0.878 54.941 55.803 0.028 0.000 0.793 354 Q CB 2.883 31.619 28.738 -0.003 0.000 1.459 354 Q HN 0.936 nan 8.270 nan 0.000 0.422 355 L N -2.533 118.719 121.223 0.049 0.000 2.469 355 L HA 0.581 4.921 4.340 0.000 0.000 0.256 355 L C -1.052 175.894 176.870 0.127 0.000 1.006 355 L CA -0.436 54.474 54.840 0.116 0.000 0.832 355 L CB 1.390 43.546 42.059 0.162 0.000 1.421 355 L HN 0.883 nan 8.230 nan 0.000 0.410 356 Y N -0.333 119.964 120.300 -0.006 0.000 3.299 356 Y HA -0.006 4.544 4.550 0.000 0.000 0.195 356 Y C 1.577 177.466 175.900 -0.020 0.000 0.972 356 Y CA 0.492 58.566 58.100 -0.042 0.000 1.633 356 Y CB 0.772 39.217 38.460 -0.025 0.000 1.465 356 Y HN 0.669 nan 8.280 nan 0.000 0.367 357 T N 1.960 116.540 114.554 0.043 0.000 2.737 357 T HA -0.255 4.095 4.350 0.000 0.000 0.269 357 T C 1.767 176.497 174.700 0.050 0.000 1.040 357 T CA 1.637 63.693 62.100 -0.073 0.000 1.142 357 T CB -0.619 68.233 68.868 -0.027 0.000 0.861 357 T HN 0.513 nan 8.240 nan 0.000 0.456 358 A N 1.128 124.034 122.820 0.144 0.000 1.940 358 A HA -0.040 4.280 4.320 0.000 0.000 0.219 358 A C 2.232 179.887 177.584 0.119 0.000 1.176 358 A CA 1.383 53.537 52.037 0.196 0.000 0.631 358 A CB -0.744 18.437 19.000 0.301 0.000 0.814 358 A HN 0.439 nan 8.150 nan 0.000 0.446 359 L N 0.521 121.815 121.223 0.118 0.000 2.093 359 L HA -0.114 4.226 4.340 0.000 0.000 0.208 359 L C 2.661 179.525 176.870 -0.010 0.000 1.085 359 L CA 2.835 57.718 54.840 0.072 0.000 0.755 359 L CB -0.953 41.119 42.059 0.022 0.000 0.904 359 L HN 0.558 nan 8.230 nan 0.000 0.435 360 T N -3.797 110.704 114.554 -0.088 0.000 2.962 360 T HA -0.138 4.212 4.350 0.000 0.000 0.270 360 T C 1.564 175.957 174.700 -0.511 0.000 1.088 360 T CA 1.504 63.443 62.100 -0.268 0.000 1.127 360 T CB -0.670 67.940 68.868 -0.430 0.000 0.883 360 T HN 0.363 nan 8.240 nan 0.000 0.493 361 F N -1.103 118.605 119.950 -0.404 0.000 2.500 361 F HA 0.384 4.911 4.527 -0.000 0.000 0.285 361 F C 1.699 177.133 175.800 -0.611 0.000 1.088 361 F CA -0.557 56.996 58.000 -0.746 0.000 1.432 361 F CB 0.195 38.343 39.000 -1.421 0.000 1.131 361 F HN 0.151 nan 8.300 nan 0.000 0.582 362 W N 0.426 121.858 121.300 0.221 0.000 3.107 362 W HA 0.476 5.136 4.660 0.000 0.000 0.293 362 W C 1.156 177.758 176.519 0.137 0.000 1.239 362 W CA 0.307 57.742 57.345 0.151 0.000 1.653 362 W CB -0.117 29.405 29.460 0.104 0.000 1.068 362 W HN 0.103 nan 8.180 nan 0.000 0.615 363 G N 0.975 109.924 108.800 0.249 0.000 2.828 363 G HA2 -0.270 3.690 3.960 0.000 0.000 0.463 363 G HA3 -0.270 3.690 3.960 0.000 0.000 0.463 363 G C -1.747 173.179 174.900 0.042 0.000 1.394 363 G CA -0.534 44.680 45.100 0.191 0.000 0.862 363 G HN -0.096 nan 8.290 nan 0.000 0.540 364 P HA -0.073 nan 4.420 nan 0.000 0.218 364 P C -1.144 176.027 177.300 -0.214 0.000 1.152 364 P CA 2.595 65.599 63.100 -0.161 0.000 0.857 364 P CB -0.452 31.147 31.700 -0.169 0.000 0.787 365 P HA -0.117 nan 4.420 nan 0.000 0.221 365 P C 1.638 178.866 177.300 -0.119 0.000 1.145 365 P CA 0.809 63.786 63.100 -0.204 0.000 0.795 365 P CB -0.390 31.185 31.700 -0.209 0.000 0.775 366 V N -0.538 119.346 119.914 -0.049 0.000 2.594 366 V HA -0.193 3.927 4.120 0.000 0.000 0.253 366 V C 2.042 178.073 176.094 -0.105 0.000 1.069 366 V CA 1.656 63.951 62.300 -0.008 0.000 1.082 366 V CB -0.720 31.202 31.823 0.166 0.000 0.680 366 V HN -0.062 nan 8.190 nan 0.000 0.469 367 V N 0.681 120.469 119.914 -0.209 0.000 2.261 367 V HA -0.128 3.992 4.120 0.000 0.000 0.246 367 V C 2.726 178.636 176.094 -0.307 0.000 1.047 367 V CA 2.164 64.256 62.300 -0.347 0.000 1.015 367 V CB -1.550 29.881 31.823 -0.654 0.000 0.642 367 V HN 0.601 nan 8.190 nan 0.000 0.446 368 G N -0.605 108.033 108.800 -0.271 0.000 2.432 368 G HA2 -0.281 3.679 3.960 0.000 0.000 0.219 368 G HA3 -0.281 3.679 3.960 0.000 0.000 0.219 368 G C 1.645 176.312 174.900 -0.388 0.000 1.135 368 G CA 1.002 45.912 45.100 -0.316 0.000 0.767 368 G HN 0.482 nan 8.290 nan 0.000 0.550 369 K N 0.148 120.403 120.400 -0.241 0.000 2.002 369 K HA -0.061 4.259 4.320 0.000 0.000 0.209 369 K C 2.578 179.046 176.600 -0.219 0.000 1.048 369 K CA 1.409 57.577 56.287 -0.199 0.000 0.930 369 K CB -0.310 32.107 32.500 -0.138 0.000 0.714 369 K HN 0.179 nan 8.250 nan 0.000 0.438 370 V N 1.960 121.758 119.914 -0.192 0.000 2.287 370 V HA -0.270 3.850 4.120 0.000 0.000 0.248 370 V C 2.242 178.211 176.094 -0.209 0.000 1.053 370 V CA 1.942 64.152 62.300 -0.149 0.000 1.027 370 V CB -0.418 31.353 31.823 -0.087 0.000 0.646 370 V HN 0.371 nan 8.190 nan 0.000 0.447 371 K N -0.267 119.920 120.400 -0.354 0.000 2.026 371 K HA -0.203 4.117 4.320 0.000 0.000 0.208 371 K C 2.406 178.683 176.600 -0.539 0.000 1.048 371 K CA 1.595 57.608 56.287 -0.458 0.000 0.929 371 K CB -0.282 31.798 32.500 -0.700 0.000 0.713 371 K HN 0.318 nan 8.250 nan 0.000 0.439 372 R N 1.724 121.772 120.500 -0.753 0.000 2.073 372 R HA -0.168 4.172 4.340 0.000 0.000 0.234 372 R C 1.856 178.094 176.300 -0.104 0.000 1.134 372 R CA 1.757 57.653 56.100 -0.340 0.000 0.952 372 R CB 0.006 30.172 30.300 -0.223 0.000 0.850 372 R HN 0.251 nan 8.270 nan 0.000 0.433 373 E N 0.342 120.467 120.200 -0.124 0.000 2.106 373 E HA -0.207 4.143 4.350 0.000 0.000 0.192 373 E C 1.970 178.553 176.600 -0.029 0.000 0.984 373 E CA 1.041 57.405 56.400 -0.059 0.000 0.806 373 E CB -0.126 29.533 29.700 -0.067 0.000 0.750 373 E HN 0.218 nan 8.360 nan 0.000 0.458 374 L N 1.623 122.820 121.223 -0.044 0.000 2.056 374 L HA -0.173 4.167 4.340 0.000 0.000 0.207 374 L C 2.232 179.121 176.870 0.032 0.000 1.078 374 L CA 1.891 56.726 54.840 -0.008 0.000 0.749 374 L CB -0.343 41.705 42.059 -0.018 0.000 0.901 374 L HN 0.049 nan 8.230 nan 0.000 0.433 375 E N -0.558 119.674 120.200 0.053 0.000 2.058 375 E HA -0.256 4.095 4.350 0.000 0.000 0.194 375 E C 2.095 178.749 176.600 0.090 0.000 0.997 375 E CA 1.268 57.731 56.400 0.105 0.000 0.801 375 E CB -0.204 29.609 29.700 0.188 0.000 0.746 375 E HN 0.625 nan 8.360 nan 0.000 0.450 376 A N 0.943 123.806 122.820 0.071 0.000 1.902 376 A HA -0.169 4.151 4.320 0.000 0.000 0.217 376 A C 2.210 179.829 177.584 0.059 0.000 1.181 376 A CA 1.239 53.312 52.037 0.059 0.000 0.623 376 A CB -0.684 18.341 19.000 0.041 0.000 0.818 376 A HN 0.311 nan 8.150 nan 0.000 0.443 377 L N -0.742 120.515 121.223 0.058 0.000 2.093 377 L HA -0.163 4.177 4.340 0.000 0.000 0.208 377 L C 2.568 179.516 176.870 0.131 0.000 1.085 377 L CA 0.896 55.780 54.840 0.074 0.000 0.755 377 L CB -0.495 41.600 42.059 0.060 0.000 0.904 377 L HN 0.381 nan 8.230 nan 0.000 0.435 378 L N -0.332 120.979 121.223 0.147 0.000 2.012 378 L HA -0.256 4.084 4.340 0.000 0.000 0.210 378 L C 2.665 179.662 176.870 0.211 0.000 1.073 378 L CA 1.544 56.533 54.840 0.248 0.000 0.748 378 L CB -0.471 41.689 42.059 0.169 0.000 0.891 378 L HN 0.216 nan 8.230 nan 0.000 0.431 379 K N -0.157 120.317 120.400 0.123 0.000 2.026 379 K HA -0.246 4.074 4.320 0.000 0.000 0.208 379 K C 2.042 178.667 176.600 0.040 0.000 1.048 379 K CA 1.620 57.952 56.287 0.075 0.000 0.929 379 K CB -0.209 32.327 32.500 0.059 0.000 0.713 379 K HN 0.280 nan 8.250 nan 0.000 0.439 380 E N 1.276 121.502 120.200 0.044 0.000 2.160 380 E HA -0.235 4.115 4.350 0.000 0.000 0.195 380 E C 1.351 177.944 176.600 -0.011 0.000 0.991 380 E CA 1.283 57.694 56.400 0.019 0.000 0.810 380 E CB 0.175 29.892 29.700 0.028 0.000 0.742 380 E HN 0.309 nan 8.360 nan 0.000 0.466 381 Q N -1.231 118.568 119.800 -0.003 0.000 2.246 381 Q HA 0.152 4.492 4.340 0.000 0.000 0.202 381 Q C 0.587 176.360 176.000 -0.378 0.000 0.883 381 Q CA 0.317 56.045 55.803 -0.124 0.000 0.952 381 Q CB 1.060 29.805 28.738 0.012 0.000 1.078 381 Q HN 0.453 nan 8.270 nan 0.000 0.493 382 G N 0.781 109.448 108.800 -0.222 0.000 2.143 382 G HA2 -0.286 3.674 3.960 0.000 0.000 0.248 382 G HA3 -0.286 3.674 3.960 0.000 0.000 0.248 382 G C -0.220 174.519 174.900 -0.269 0.000 0.991 382 G CA -0.203 44.752 45.100 -0.242 0.000 0.689 382 G HN 0.328 nan 8.290 nan 0.000 0.522 383 F N 0.309 120.266 119.950 0.011 0.000 2.410 383 F HA 0.507 5.034 4.527 0.000 0.000 0.348 383 F C 1.797 177.606 175.800 0.016 0.000 1.106 383 F CA 0.109 58.117 58.000 0.013 0.000 1.163 383 F CB 1.560 40.567 39.000 0.012 0.000 1.129 383 F HN -0.009 nan 8.300 nan 0.000 0.516 384 G N 1.894 110.819 108.800 0.209 0.000 2.443 384 G HA2 0.337 4.297 3.960 0.000 0.000 0.219 384 G HA3 0.337 4.297 3.960 0.000 0.000 0.219 384 G C 0.514 175.485 174.900 0.118 0.000 1.131 384 G CA 0.734 45.909 45.100 0.124 0.000 0.775 384 G HN 0.990 nan 8.290 nan 0.000 0.547 385 G N -2.172 106.710 108.800 0.136 0.000 2.441 385 G HA2 0.319 4.279 3.960 0.000 0.000 0.294 385 G HA3 0.319 4.279 3.960 0.000 0.000 0.294 385 G C 0.423 175.340 174.900 0.028 0.000 1.393 385 G CA 0.140 45.290 45.100 0.083 0.000 0.796 385 G HN 0.115 nan 8.290 nan 0.000 0.494 386 V N 0.372 120.284 119.914 -0.003 0.000 2.282 386 V HA -0.187 3.933 4.120 0.000 0.000 0.249 386 V C 3.155 179.188 176.094 -0.100 0.000 1.057 386 V CA 3.051 65.309 62.300 -0.069 0.000 1.032 386 V CB -0.960 30.844 31.823 -0.031 0.000 0.645 386 V HN 0.873 nan 8.190 nan 0.000 0.447 387 T N -0.474 114.054 114.554 -0.042 0.000 2.737 387 T HA -0.226 4.124 4.350 0.000 0.000 0.269 387 T C 1.596 176.273 174.700 -0.040 0.000 1.040 387 T CA 1.732 63.811 62.100 -0.036 0.000 1.142 387 T CB -0.414 68.454 68.868 0.001 0.000 0.861 387 T HN 0.527 nan 8.240 nan 0.000 0.456 388 D N 1.138 121.531 120.400 -0.012 0.000 2.219 388 D HA 0.035 4.675 4.640 0.000 0.000 0.205 388 D C 2.146 178.403 176.300 -0.073 0.000 0.970 388 D CA 0.946 54.979 54.000 0.055 0.000 0.851 388 D CB -0.169 40.757 40.800 0.210 0.000 0.943 388 D HN 0.465 nan 8.370 nan 0.000 0.488 389 A N 0.522 123.079 122.820 -0.439 0.000 2.132 389 A HA 0.088 4.408 4.320 0.000 0.000 0.213 389 A C 1.257 178.591 177.584 -0.415 0.000 1.154 389 A CA -0.234 51.264 52.037 -0.899 0.000 0.753 389 A CB -0.215 17.995 19.000 -1.317 0.000 0.826 389 A HN 0.121 nan 8.150 nan 0.000 0.469 390 I N 0.874 121.296 120.570 -0.247 0.000 2.752 390 I HA 0.133 4.303 4.170 0.000 0.000 0.286 390 I C 1.551 177.555 176.117 -0.188 0.000 1.180 390 I CA 1.236 62.421 61.300 -0.191 0.000 1.404 390 I CB -0.292 37.643 38.000 -0.109 0.000 1.389 390 I HN 0.456 nan 8.210 nan 0.000 0.549 391 G N 4.548 113.146 108.800 -0.336 0.000 2.155 391 G HA2 -0.358 3.602 3.960 0.000 0.000 0.257 391 G HA3 -0.358 3.602 3.960 0.000 0.000 0.257 391 G C 1.147 176.028 174.900 -0.030 0.000 0.983 391 G CA 0.515 45.361 45.100 -0.423 0.000 0.676 391 G HN 0.885 nan 8.290 nan 0.000 0.528 392 A N 0.240 123.043 122.820 -0.027 0.000 1.958 392 A HA -0.096 4.224 4.320 0.000 0.000 0.221 392 A C 2.056 179.700 177.584 0.101 0.000 1.178 392 A CA 2.423 54.514 52.037 0.090 0.000 0.642 392 A CB -0.392 18.704 19.000 0.160 0.000 0.816 392 A HN 0.448 nan 8.150 nan 0.000 0.453 393 D N -0.832 119.591 120.400 0.039 0.000 2.178 393 D HA -0.129 4.511 4.640 0.000 0.000 0.201 393 D C 1.592 177.856 176.300 -0.061 0.000 0.980 393 D CA 1.183 55.162 54.000 -0.036 0.000 0.842 393 D CB -0.539 40.176 40.800 -0.141 0.000 0.948 393 D HN 0.682 nan 8.370 nan 0.000 0.472 394 H N -0.046 119.036 119.070 0.019 0.000 2.524 394 H HA 0.119 4.675 4.556 0.000 0.000 0.282 394 H C 1.390 176.764 175.328 0.077 0.000 1.016 394 H CA 0.577 56.670 56.048 0.075 0.000 1.270 394 H CB 0.449 30.315 29.762 0.173 0.000 1.394 394 H HN 0.146 nan 8.280 nan 0.000 0.568 395 R N 1.130 121.734 120.500 0.172 0.000 2.362 395 R HA 0.093 4.433 4.340 0.000 0.000 0.227 395 R C 0.939 177.287 176.300 0.080 0.000 0.905 395 R CA -0.164 56.010 56.100 0.124 0.000 1.067 395 R CB 0.649 31.023 30.300 0.125 0.000 1.078 395 R HN 0.309 nan 8.270 nan 0.000 0.516 396 R N 0.000 120.537 120.500 0.061 0.000 2.786 396 R HA 0.000 4.340 4.340 0.000 0.000 0.208 396 R CA 0.000 56.123 56.100 0.038 0.000 0.921 396 R CB 0.000 30.318 30.300 0.030 0.000 0.687 396 R HN 0.000 nan 8.270 nan 0.000 0.535