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 2ws9_1_1 DATA FIRST_RESID 1 DATA SEQUENCE VTNVGEDGEP GETEPRHALS PVDMHVHTDV SFLLDRFFDV ETLELSNLTG DATA SEQUENCE SPATHVLDPF GSTAQLAWAR LLNTCTYFFS DLELSIQFKF TTTPSSVGEG DATA SEQUENCE FVWVKWFPVG APTKTTDAWQ LEGGGNSVRI QQLAVAGMSP TVVFKIAGSR DATA SEQUENCE SQACGFSVPY TSMWRVVPVF YNGWGAPTKE KATYNWLPGA HFGSILLTSD DATA SEQUENCE AHDKGGCYLR YRFPRANMYC PRPIPPAFTR PADKTRHKFP TNINKQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.095 176.094 0.001 0.000 1.182 1 V CA 0.000 62.300 62.300 0.001 0.000 1.235 1 V CB 0.000 31.823 31.823 0.000 0.000 1.184 2 T N 1.874 116.429 114.554 0.002 0.000 10.642 2 T HA -0.406 3.944 4.350 -0.000 0.000 0.418 2 T C 1.147 175.849 174.700 0.003 0.000 1.447 2 T CA 2.613 64.714 62.100 0.002 0.000 2.433 2 T CB -0.946 67.922 68.868 0.002 0.000 2.926 2 T HN 1.312 nan 8.240 nan 0.000 1.087 3 N N -0.765 117.936 118.700 0.002 0.000 3.269 3 N HA -0.211 4.529 4.740 -0.000 0.000 0.207 3 N C 0.145 175.656 175.510 0.002 0.000 0.452 3 N CA 1.752 54.803 53.050 0.003 0.000 2.006 3 N CB -1.446 37.044 38.487 0.005 0.000 1.501 3 N HN 0.718 nan 8.380 nan 0.000 0.369 4 V N 2.038 121.955 119.914 0.005 0.000 2.383 4 V HA 0.650 4.770 4.120 -0.000 0.000 0.275 4 V C 1.518 177.615 176.094 0.005 0.000 1.036 4 V CA -0.318 61.985 62.300 0.005 0.000 0.889 4 V CB 0.461 32.291 31.823 0.012 0.000 0.985 4 V HN 0.909 nan 8.190 nan 0.000 0.459 5 G N 3.409 112.208 108.800 -0.001 0.000 3.647 5 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.542 5 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.542 5 G C 0.302 175.202 174.900 0.000 0.000 1.423 5 G CA 0.614 45.713 45.100 -0.003 0.000 1.234 5 G HN 1.321 nan 8.290 nan 0.000 0.531 6 E N -0.704 119.494 120.200 -0.003 0.000 2.791 6 E HA -0.161 4.189 4.350 -0.000 0.000 0.271 6 E C 0.802 177.402 176.600 0.000 0.000 1.044 6 E CA 1.562 57.961 56.400 -0.001 0.000 0.814 6 E CB -0.860 28.841 29.700 0.001 0.000 1.400 6 E HN 0.624 nan 8.360 nan 0.000 0.423 7 D N -1.722 118.678 120.400 -0.000 0.000 2.479 7 D HA 0.194 4.834 4.640 -0.000 0.000 0.221 7 D C 1.476 177.775 176.300 -0.001 0.000 1.104 7 D CA 0.805 54.806 54.000 0.000 0.000 0.849 7 D CB 0.315 41.116 40.800 0.001 0.000 1.072 7 D HN 0.314 nan 8.370 nan 0.000 0.502 8 G N 2.210 111.009 108.800 -0.002 0.000 2.155 8 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.257 8 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.257 8 G C 0.122 175.021 174.900 -0.002 0.000 0.983 8 G CA 0.384 45.483 45.100 -0.002 0.000 0.676 8 G HN 0.332 nan 8.290 nan 0.000 0.528 9 E N 0.781 120.981 120.200 -0.001 0.000 2.404 9 E HA 0.309 4.659 4.350 -0.000 0.000 0.261 9 E C -2.126 174.473 176.600 -0.001 0.000 1.074 9 E CA -1.523 54.877 56.400 -0.001 0.000 0.917 9 E CB 0.410 30.110 29.700 -0.000 0.000 0.965 9 E HN 0.147 nan 8.360 nan 0.000 0.433 10 P HA -0.051 nan 4.420 nan 0.000 0.261 10 P C 0.519 177.819 177.300 -0.001 0.000 1.183 10 P CA 1.141 64.241 63.100 -0.001 0.000 0.761 10 P CB 0.445 32.145 31.700 -0.001 0.000 0.785 11 G N 2.064 110.863 108.800 -0.002 0.000 2.253 11 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.251 11 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.251 11 G C 0.260 175.159 174.900 -0.002 0.000 0.998 11 G CA 0.085 45.184 45.100 -0.002 0.000 0.621 11 G HN 0.624 nan 8.290 nan 0.000 0.524 12 E N 1.662 121.860 120.200 -0.002 0.000 2.338 12 E HA 0.528 4.878 4.350 -0.000 0.000 0.272 12 E C 0.614 177.211 176.600 -0.004 0.000 1.029 12 E CA 0.290 56.689 56.400 -0.002 0.000 0.872 12 E CB 0.480 30.179 29.700 -0.002 0.000 1.015 12 E HN 0.419 nan 8.360 nan 0.000 0.417 13 T N 1.048 115.599 114.554 -0.006 0.000 2.912 13 T HA 0.392 4.742 4.350 -0.000 0.000 0.288 13 T C -0.091 174.601 174.700 -0.013 0.000 1.030 13 T CA -1.036 61.059 62.100 -0.010 0.000 1.020 13 T CB 1.485 70.347 68.868 -0.010 0.000 1.056 13 T HN 0.460 nan 8.240 nan 0.000 0.480 14 E N 1.554 121.741 120.200 -0.021 0.000 2.345 14 E HA 0.352 4.702 4.350 -0.000 0.000 0.259 14 E C -2.427 174.145 176.600 -0.045 0.000 1.117 14 E CA -2.016 54.366 56.400 -0.030 0.000 0.913 14 E CB 0.041 29.720 29.700 -0.035 0.000 1.057 14 E HN 0.449 nan 8.360 nan 0.000 0.432 15 P HA 0.084 nan 4.420 nan 0.000 0.271 15 P C -0.861 176.317 177.300 -0.203 0.000 1.216 15 P CA 0.187 63.231 63.100 -0.093 0.000 0.776 15 P CB 0.606 32.266 31.700 -0.067 0.000 0.881 16 R N 2.001 122.391 120.500 -0.184 0.000 2.628 16 R HA 0.392 4.732 4.340 -0.000 0.000 0.288 16 R C -0.596 175.614 176.300 -0.150 0.000 0.980 16 R CA -0.648 55.328 56.100 -0.206 0.000 0.891 16 R CB 1.440 31.692 30.300 -0.079 0.000 1.188 16 R HN 0.679 nan 8.270 nan 0.000 0.450 17 H N 0.444 119.515 119.070 0.003 0.000 2.595 17 H HA 0.421 4.977 4.556 0.000 0.000 0.313 17 H C 0.078 175.408 175.328 0.003 0.000 1.023 17 H CA -0.681 55.368 56.048 0.002 0.000 1.218 17 H CB 1.736 31.498 29.762 0.001 0.000 1.403 17 H HN 0.711 nan 8.280 nan 0.000 0.477 18 A N 4.223 127.109 122.820 0.111 0.000 2.520 18 A HA 0.121 4.441 4.320 -0.000 0.000 0.235 18 A C 0.289 177.908 177.584 0.058 0.000 1.065 18 A CA -0.308 51.768 52.037 0.064 0.000 0.764 18 A CB 0.204 19.233 19.000 0.049 0.000 1.002 18 A HN 0.680 nan 8.150 nan 0.000 0.502 19 L N 1.556 122.803 121.223 0.040 0.000 2.436 19 L HA 0.212 4.552 4.340 -0.000 0.000 0.265 19 L C 0.815 177.694 176.870 0.015 0.000 1.168 19 L CA -0.314 54.543 54.840 0.028 0.000 0.815 19 L CB 0.963 43.034 42.059 0.021 0.000 1.109 19 L HN 0.736 nan 8.230 nan 0.000 0.462 20 S N 1.708 117.410 115.700 0.002 0.000 2.580 20 S HA 0.163 4.633 4.470 -0.000 0.000 0.274 20 S C -1.045 173.536 174.600 -0.031 0.000 1.329 20 S CA -1.055 57.137 58.200 -0.013 0.000 1.036 20 S CB 1.021 64.211 63.200 -0.017 0.000 0.919 20 S HN 0.571 nan 8.310 nan 0.000 0.515 21 P HA -0.179 nan 4.420 nan 0.000 0.217 21 P C 1.023 178.249 177.300 -0.123 0.000 1.162 21 P CA 1.439 64.477 63.100 -0.104 0.000 0.901 21 P CB -0.260 31.362 31.700 -0.131 0.000 0.793 22 V N 0.871 120.727 119.914 -0.098 0.000 0.683 22 V HA -0.412 3.708 4.120 -0.000 0.000 0.092 22 V C 2.041 178.052 176.094 -0.138 0.000 0.896 22 V CA 2.521 64.762 62.300 -0.098 0.000 3.121 22 V CB -2.295 29.481 31.823 -0.078 0.000 0.258 22 V HN 0.491 nan 8.190 nan 0.000 0.207 23 D N 2.349 122.651 120.400 -0.164 0.000 2.351 23 D HA -0.166 4.474 4.640 -0.000 0.000 0.216 23 D C 1.183 177.327 176.300 -0.260 0.000 0.968 23 D CA 1.615 55.486 54.000 -0.216 0.000 0.899 23 D CB -0.169 40.494 40.800 -0.229 0.000 0.907 23 D HN 0.785 nan 8.370 nan 0.000 0.514 24 M N 0.083 119.491 119.600 -0.320 0.000 2.762 24 M HA -0.235 4.245 4.480 -0.000 0.000 0.190 24 M C -0.304 175.795 176.300 -0.336 0.000 0.586 24 M CA 0.932 56.015 55.300 -0.361 0.000 0.620 24 M CB -3.316 29.164 32.600 -0.200 0.000 2.269 24 M HN 0.372 nan 8.290 nan 0.000 0.563 25 H N -3.618 115.399 119.070 -0.088 0.000 2.921 25 H HA -0.135 4.421 4.556 -0.000 0.000 0.281 25 H C 1.261 176.543 175.328 -0.076 0.000 1.165 25 H CA 0.970 56.980 56.048 -0.063 0.000 1.151 25 H CB -2.204 27.539 29.762 -0.032 0.000 1.311 25 H HN 0.470 nan 8.280 nan 0.000 0.361 26 V N -0.439 119.427 119.914 -0.080 0.000 2.358 26 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 26 V C 2.323 178.324 176.094 -0.155 0.000 1.047 26 V CA 2.248 64.457 62.300 -0.151 0.000 1.035 26 V CB -0.450 31.222 31.823 -0.250 0.000 0.658 26 V HN 0.668 nan 8.190 nan 0.000 0.452 27 H N 0.400 119.338 119.070 -0.220 0.000 2.524 27 H HA -0.066 4.490 4.556 -0.000 0.000 0.282 27 H C 2.027 177.430 175.328 0.125 0.000 1.016 27 H CA 1.286 57.288 56.048 -0.077 0.000 1.270 27 H CB 0.129 29.915 29.762 0.040 0.000 1.394 27 H HN 0.578 nan 8.280 nan 0.000 0.568 28 T N -1.532 113.144 114.554 0.203 0.000 3.144 28 T HA -0.014 4.336 4.350 -0.000 0.000 0.249 28 T C 0.261 175.050 174.700 0.148 0.000 1.089 28 T CA -0.204 61.995 62.100 0.165 0.000 0.989 28 T CB -0.190 68.741 68.868 0.105 0.000 0.992 28 T HN 0.173 nan 8.240 nan 0.000 0.540 29 D N 0.829 121.330 120.400 0.169 0.000 2.371 29 D HA 0.215 4.855 4.640 -0.000 0.000 0.256 29 D C 1.326 177.754 176.300 0.213 0.000 1.193 29 D CA -0.257 53.839 54.000 0.160 0.000 0.881 29 D CB 1.072 41.959 40.800 0.144 0.000 1.143 29 D HN -0.159 nan 8.370 nan 0.000 0.473 30 V N 3.352 123.355 119.914 0.148 0.000 2.250 30 V HA -0.309 3.811 4.120 -0.000 0.000 0.250 30 V C 2.355 178.553 176.094 0.173 0.000 1.060 30 V CA 2.400 64.786 62.300 0.145 0.000 1.030 30 V CB -0.747 31.130 31.823 0.090 0.000 0.643 30 V HN 0.828 nan 8.190 nan 0.000 0.445 31 S N -0.829 114.968 115.700 0.161 0.000 2.453 31 S HA -0.139 4.331 4.470 -0.000 0.000 0.231 31 S C 1.866 176.577 174.600 0.186 0.000 1.005 31 S CA 1.269 59.564 58.200 0.159 0.000 0.949 31 S CB -0.592 62.682 63.200 0.124 0.000 0.774 31 S HN 0.565 nan 8.310 nan 0.000 0.510 32 F N 2.350 122.347 119.950 0.079 0.000 2.128 32 F HA 0.223 4.750 4.527 0.000 0.000 0.295 32 F C 1.846 177.691 175.800 0.075 0.000 1.100 32 F CA 1.003 59.041 58.000 0.063 0.000 1.260 32 F CB -0.412 38.626 39.000 0.063 0.000 1.009 32 F HN 0.129 nan 8.300 nan 0.000 0.476 33 L N 0.109 121.427 121.223 0.158 0.000 2.079 33 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 33 L C 2.247 179.201 176.870 0.141 0.000 1.081 33 L CA 1.263 56.152 54.840 0.082 0.000 0.752 33 L CB -0.662 41.523 42.059 0.209 0.000 0.896 33 L HN 0.253 nan 8.230 nan 0.000 0.433 34 L N -1.110 120.237 121.223 0.206 0.000 2.509 34 L HA -0.017 4.323 4.340 -0.000 0.000 0.222 34 L C 0.636 177.698 176.870 0.320 0.000 1.123 34 L CA 0.019 55.087 54.840 0.381 0.000 0.856 34 L CB -0.162 42.108 42.059 0.353 0.000 0.985 34 L HN 0.092 nan 8.230 nan 0.000 0.456 35 D N 2.155 122.584 120.400 0.049 0.000 2.713 35 D HA 0.096 4.736 4.640 -0.000 0.000 0.229 35 D C 0.050 176.186 176.300 -0.273 0.000 1.136 35 D CA -0.020 53.925 54.000 -0.091 0.000 1.010 35 D CB 0.045 40.789 40.800 -0.093 0.000 1.084 35 D HN 0.221 nan 8.370 nan 0.000 0.495 36 R N -0.064 120.232 120.500 -0.340 0.000 2.716 36 R HA 0.318 4.658 4.340 -0.000 0.000 0.271 36 R C -1.245 174.644 176.300 -0.686 0.000 1.028 36 R CA -0.767 55.010 56.100 -0.538 0.000 0.883 36 R CB 0.025 29.989 30.300 -0.559 0.000 1.250 36 R HN -0.164 nan 8.270 nan 0.000 0.465 37 F N 1.285 120.971 119.950 -0.440 0.000 2.427 37 F HA 0.414 4.941 4.527 0.000 0.000 0.352 37 F C -0.221 175.289 175.800 -0.484 0.000 1.100 37 F CA 0.068 57.849 58.000 -0.365 0.000 1.191 37 F CB 0.614 39.460 39.000 -0.257 0.000 1.128 37 F HN 0.297 nan 8.300 nan 0.000 0.533 38 F N 1.909 121.891 119.950 0.053 0.000 2.495 38 F HA 0.247 4.774 4.527 -0.000 0.000 0.327 38 F C 0.254 175.984 175.800 -0.116 0.000 1.103 38 F CA -1.002 56.982 58.000 -0.027 0.000 0.949 38 F CB 1.134 40.066 39.000 -0.112 0.000 1.142 38 F HN 0.272 nan 8.300 nan 0.000 0.457 39 D N 3.281 123.754 120.400 0.122 0.000 2.422 39 D HA 0.199 4.839 4.640 -0.000 0.000 0.227 39 D C -0.832 175.476 176.300 0.013 0.000 1.190 39 D CA 0.330 54.362 54.000 0.054 0.000 0.905 39 D CB 1.077 41.916 40.800 0.065 0.000 1.034 39 D HN 0.315 nan 8.370 nan 0.000 0.507 40 V N 1.622 121.370 119.914 -0.276 0.000 2.581 40 V HA 0.502 4.622 4.120 -0.000 0.000 0.303 40 V C -0.235 175.740 176.094 -0.199 0.000 1.041 40 V CA -0.545 61.413 62.300 -0.571 0.000 0.907 40 V CB 1.441 32.202 31.823 -1.769 0.000 0.994 40 V HN 0.662 nan 8.190 nan 0.000 0.442 41 E N 1.735 121.927 120.200 -0.013 0.000 8.336 41 E HA -0.167 4.183 4.350 -0.000 0.000 0.467 41 E C -0.483 176.143 176.600 0.043 0.000 0.951 41 E CA 1.159 57.579 56.400 0.034 0.000 1.654 41 E CB -0.303 29.416 29.700 0.032 0.000 0.995 41 E HN 1.064 nan 8.360 nan 0.000 0.341 42 T N 1.393 115.941 114.554 -0.009 0.000 2.993 42 T HA 0.653 5.003 4.350 -0.000 0.000 0.312 42 T C -1.399 173.228 174.700 -0.122 0.000 1.115 42 T CA -0.506 61.543 62.100 -0.086 0.000 1.027 42 T CB 0.500 69.311 68.868 -0.094 0.000 1.116 42 T HN 0.513 nan 8.240 nan 0.000 0.464 43 L N 0.715 121.849 121.223 -0.149 0.000 2.469 43 L HA 0.811 5.151 4.340 -0.000 0.000 0.256 43 L C -0.665 176.157 176.870 -0.081 0.000 1.006 43 L CA -1.116 53.645 54.840 -0.131 0.000 0.832 43 L CB 1.974 43.899 42.059 -0.225 0.000 1.421 43 L HN 0.410 nan 8.230 nan 0.000 0.410 44 E N 1.551 121.728 120.200 -0.038 0.000 2.331 44 E HA 0.459 4.809 4.350 -0.000 0.000 0.272 44 E C -1.062 175.576 176.600 0.064 0.000 1.036 44 E CA -0.632 55.775 56.400 0.012 0.000 0.864 44 E CB 1.706 31.424 29.700 0.029 0.000 1.035 44 E HN 0.423 nan 8.360 nan 0.000 0.408 45 L N 1.706 122.998 121.223 0.114 0.000 2.395 45 L HA 0.161 4.501 4.340 -0.000 0.000 0.269 45 L C 0.305 177.262 176.870 0.146 0.000 1.133 45 L CA 0.064 54.995 54.840 0.151 0.000 0.812 45 L CB 1.186 43.367 42.059 0.203 0.000 1.125 45 L HN 0.415 nan 8.230 nan 0.000 0.452 46 S N 1.136 116.896 115.700 0.099 0.000 2.616 46 S HA 0.238 4.708 4.470 -0.000 0.000 0.277 46 S C -0.207 174.347 174.600 -0.076 0.000 1.234 46 S CA -0.713 57.500 58.200 0.022 0.000 1.028 46 S CB 0.999 64.213 63.200 0.022 0.000 0.988 46 S HN 0.673 nan 8.310 nan 0.000 0.522 47 N N 0.829 119.345 118.700 -0.308 0.000 2.467 47 N HA 0.142 4.882 4.740 -0.000 0.000 0.262 47 N C 1.060 176.458 175.510 -0.187 0.000 1.234 47 N CA -0.480 52.274 53.050 -0.493 0.000 0.952 47 N CB 0.370 38.380 38.487 -0.796 0.000 1.158 47 N HN 0.507 nan 8.380 nan 0.000 0.463 48 L N 0.612 121.763 121.223 -0.120 0.000 2.127 48 L HA -0.115 4.225 4.340 -0.000 0.000 0.211 48 L C 1.147 177.951 176.870 -0.109 0.000 1.089 48 L CA 0.939 55.717 54.840 -0.103 0.000 0.757 48 L CB -0.479 41.530 42.059 -0.084 0.000 0.899 48 L HN 0.559 nan 8.230 nan 0.000 0.434 49 T N -0.899 113.593 114.554 -0.103 0.000 2.929 49 T HA 0.597 4.947 4.350 -0.000 0.000 0.284 49 T C 0.235 174.890 174.700 -0.074 0.000 1.014 49 T CA 0.310 62.363 62.100 -0.078 0.000 1.051 49 T CB 1.769 70.600 68.868 -0.061 0.000 1.028 49 T HN 0.541 nan 8.240 nan 0.000 0.485 50 G N 1.559 110.328 108.800 -0.051 0.000 2.428 50 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.202 50 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.202 50 G C -0.530 174.350 174.900 -0.033 0.000 1.247 50 G CA -0.434 44.642 45.100 -0.040 0.000 1.020 50 G HN 0.736 nan 8.290 nan 0.000 0.529 51 S N 2.873 118.557 115.700 -0.027 0.000 2.130 51 S HA 0.559 5.029 4.470 -0.000 0.000 0.165 51 S C -1.748 172.840 174.600 -0.020 0.000 1.677 51 S CA -0.377 57.810 58.200 -0.023 0.000 1.227 51 S CB 1.251 64.439 63.200 -0.019 0.000 1.115 51 S HN 0.751 nan 8.310 nan 0.000 0.452 52 P HA 0.488 nan 4.420 nan 0.000 0.272 52 P C -0.743 176.552 177.300 -0.009 0.000 1.240 52 P CA -0.436 62.660 63.100 -0.006 0.000 0.791 52 P CB 0.735 32.437 31.700 0.004 0.000 0.978 53 A N 1.065 123.886 122.820 0.002 0.000 2.325 53 A HA 0.618 4.938 4.320 -0.000 0.000 0.333 53 A C 0.388 177.975 177.584 0.006 0.000 1.155 53 A CA -0.469 51.560 52.037 -0.013 0.000 0.814 53 A CB 0.467 19.464 19.000 -0.005 0.000 1.206 53 A HN 0.634 nan 8.150 nan 0.000 0.482 54 T N -0.710 113.815 114.554 -0.048 0.000 2.909 54 T HA 0.442 4.792 4.350 -0.000 0.000 0.289 54 T C -0.178 174.544 174.700 0.037 0.000 1.005 54 T CA -0.167 61.921 62.100 -0.021 0.000 1.084 54 T CB 0.545 69.279 68.868 -0.223 0.000 0.975 54 T HN 0.717 nan 8.240 nan 0.000 0.509 55 H N 1.457 120.550 119.070 0.039 0.000 2.594 55 H HA 0.514 5.070 4.556 -0.000 0.000 0.304 55 H C -0.539 174.815 175.328 0.044 0.000 1.068 55 H CA -0.595 55.483 56.048 0.050 0.000 1.308 55 H CB 0.477 30.292 29.762 0.088 0.000 1.409 55 H HN 0.539 nan 8.280 nan 0.000 0.460 56 V N 7.361 126.997 119.914 -0.464 0.000 2.555 56 V HA 0.003 4.123 4.120 -0.000 0.000 0.286 56 V C 0.418 176.345 176.094 -0.277 0.000 1.044 56 V CA -0.314 61.763 62.300 -0.372 0.000 1.026 56 V CB 0.687 32.254 31.823 -0.427 0.000 0.981 56 V HN 0.720 nan 8.190 nan 0.000 0.480 57 L N 5.240 126.468 121.223 0.009 0.000 2.375 57 L HA 0.369 4.709 4.340 -0.000 0.000 0.276 57 L C -0.136 176.966 176.870 0.387 0.000 1.162 57 L CA 0.121 55.137 54.840 0.293 0.000 0.991 57 L CB -0.101 42.160 42.059 0.336 0.000 1.315 57 L HN 0.596 nan 8.230 nan 0.000 0.431 58 D N 4.957 125.533 120.400 0.293 0.000 2.358 58 D HA 0.258 4.898 4.640 -0.000 0.000 0.253 58 D C -1.915 174.486 176.300 0.168 0.000 1.288 58 D CA -1.481 52.698 54.000 0.299 0.000 0.950 58 D CB 1.915 42.845 40.800 0.216 0.000 1.197 58 D HN 0.150 nan 8.370 nan 0.000 0.550 59 P HA 0.175 nan 4.420 nan 0.000 0.258 59 P C 0.804 177.981 177.300 -0.205 0.000 1.416 59 P CA -0.177 62.817 63.100 -0.176 0.000 0.927 59 P CB -0.082 31.362 31.700 -0.427 0.000 1.444 60 F N 0.789 120.803 119.950 0.107 0.000 2.149 60 F HA 0.156 4.683 4.527 -0.000 0.000 0.294 60 F C 2.446 178.191 175.800 -0.092 0.000 1.095 60 F CA 1.257 59.240 58.000 -0.028 0.000 1.276 60 F CB -0.896 38.059 39.000 -0.076 0.000 1.023 60 F HN -0.015 nan 8.300 nan 0.000 0.480 61 G N -0.459 108.402 108.800 0.100 0.000 3.383 61 G HA2 0.053 4.013 3.960 -0.000 0.000 0.251 61 G HA3 0.053 4.013 3.960 -0.000 0.000 0.251 61 G C 0.295 175.180 174.900 -0.024 0.000 1.203 61 G CA -0.121 44.968 45.100 -0.017 0.000 0.852 61 G HN 0.087 nan 8.290 nan 0.000 0.531 62 S N -0.503 115.184 115.700 -0.022 0.000 2.563 62 S HA 0.221 4.691 4.470 -0.000 0.000 0.284 62 S C 1.460 175.965 174.600 -0.158 0.000 1.331 62 S CA 0.223 58.372 58.200 -0.086 0.000 1.047 62 S CB 0.840 63.952 63.200 -0.147 0.000 0.859 62 S HN 0.269 nan 8.310 nan 0.000 0.514 63 T N 2.432 116.907 114.554 -0.133 0.000 3.010 63 T HA 0.316 4.666 4.350 -0.000 0.000 0.257 63 T C 0.554 175.150 174.700 -0.174 0.000 1.020 63 T CA 0.187 62.209 62.100 -0.131 0.000 0.938 63 T CB 0.172 69.001 68.868 -0.065 0.000 1.049 63 T HN 0.761 nan 8.240 nan 0.000 0.522 64 A N 1.994 124.684 122.820 -0.217 0.000 2.584 64 A HA 0.030 4.350 4.320 -0.000 0.000 0.239 64 A C 0.851 178.266 177.584 -0.282 0.000 1.043 64 A CA 0.196 52.101 52.037 -0.220 0.000 0.756 64 A CB 0.112 18.969 19.000 -0.237 0.000 0.963 64 A HN 0.190 nan 8.150 nan 0.000 0.511 65 Q N 1.496 121.190 119.800 -0.176 0.000 3.141 65 Q HA 0.275 4.615 4.340 -0.000 0.000 0.304 65 Q C -0.812 175.084 176.000 -0.174 0.000 1.305 65 Q CA 0.607 56.309 55.803 -0.168 0.000 0.929 65 Q CB -0.585 28.097 28.738 -0.094 0.000 1.701 65 Q HN 0.606 nan 8.270 nan 0.000 0.483 66 L N -1.563 119.479 121.223 -0.300 0.000 2.371 66 L HA 0.466 4.806 4.340 -0.000 0.000 0.262 66 L C 1.070 177.712 176.870 -0.381 0.000 1.006 66 L CA -0.666 54.005 54.840 -0.282 0.000 0.818 66 L CB 1.476 43.374 42.059 -0.269 0.000 1.354 66 L HN 0.089 nan 8.230 nan 0.000 0.415 67 A N 2.101 124.827 122.820 -0.156 0.000 2.024 67 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 67 A C 1.760 179.208 177.584 -0.228 0.000 1.164 67 A CA 1.639 53.607 52.037 -0.115 0.000 0.643 67 A CB -0.527 18.518 19.000 0.076 0.000 0.806 67 A HN 0.951 nan 8.150 nan 0.000 0.451 68 W N -1.077 120.056 121.300 -0.278 0.000 2.476 68 W HA 0.166 4.826 4.660 -0.000 0.000 0.281 68 W C 1.932 178.220 176.519 -0.384 0.000 1.230 68 W CA 0.791 57.789 57.345 -0.578 0.000 1.287 68 W CB -1.182 27.723 29.460 -0.925 0.000 1.108 68 W HN 0.348 nan 8.180 nan 0.000 0.567 69 A N 2.882 124.854 122.820 -1.413 0.000 1.841 69 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 69 A C 1.549 178.818 177.584 -0.524 0.000 1.199 69 A CA 1.847 53.155 52.037 -1.216 0.000 0.621 69 A CB -1.158 17.074 19.000 -1.280 0.000 0.835 69 A HN 0.417 nan 8.150 nan 0.000 0.445 70 R N -0.967 119.283 120.500 -0.416 0.000 2.265 70 R HA 0.666 5.006 4.340 -0.000 0.000 0.314 70 R C -0.002 176.184 176.300 -0.189 0.000 1.053 70 R CA 0.135 56.098 56.100 -0.228 0.000 0.931 70 R CB 1.072 31.256 30.300 -0.195 0.000 1.024 70 R HN 0.536 nan 8.270 nan 0.000 0.457 71 L N 1.359 122.513 121.223 -0.115 0.000 1.687 71 L HA -0.259 4.081 4.340 -0.000 0.000 0.500 71 L C 0.805 177.635 176.870 -0.066 0.000 0.747 71 L CA 0.327 55.123 54.840 -0.073 0.000 2.904 71 L CB -0.914 41.083 42.059 -0.103 0.000 0.918 71 L HN 0.681 nan 8.230 nan 0.000 0.684 72 L N 1.145 122.282 121.223 -0.142 0.000 2.291 72 L HA -0.032 4.308 4.340 -0.000 0.000 0.214 72 L C 1.059 177.925 176.870 -0.007 0.000 1.120 72 L CA 1.078 55.821 54.840 -0.162 0.000 0.799 72 L CB -0.347 41.548 42.059 -0.272 0.000 0.925 72 L HN 0.400 nan 8.230 nan 0.000 0.446 73 N N -0.910 117.797 118.700 0.011 0.000 2.313 73 N HA 0.009 4.749 4.740 -0.000 0.000 0.207 73 N C 1.090 176.706 175.510 0.177 0.000 1.141 73 N CA 0.363 53.497 53.050 0.141 0.000 0.830 73 N CB 0.482 39.029 38.487 0.101 0.000 1.008 73 N HN 0.137 nan 8.380 nan 0.000 0.481 74 T N -0.536 114.081 114.554 0.106 0.000 3.086 74 T HA 0.095 4.445 4.350 -0.000 0.000 0.250 74 T C 0.973 175.720 174.700 0.078 0.000 1.074 74 T CA -0.048 62.093 62.100 0.069 0.000 0.988 74 T CB -0.020 68.876 68.868 0.048 0.000 0.988 74 T HN 0.421 nan 8.240 nan 0.000 0.530 75 C N -0.714 118.669 119.300 0.140 0.000 3.044 75 C HA 0.723 5.183 4.460 -0.000 0.000 0.315 75 C C 1.627 176.691 174.990 0.124 0.000 1.320 75 C CA -0.694 58.402 59.018 0.129 0.000 1.582 75 C CB 1.247 29.116 27.740 0.215 0.000 2.039 75 C HN 0.133 nan 8.230 nan 0.000 0.466 76 T N -0.951 113.597 114.554 -0.010 0.000 3.031 76 T HA 0.213 4.563 4.350 -0.000 0.000 0.254 76 T C -0.414 174.033 174.700 -0.422 0.000 1.060 76 T CA 1.355 63.300 62.100 -0.259 0.000 1.135 76 T CB -0.242 68.278 68.868 -0.581 0.000 0.896 76 T HN 0.722 nan 8.240 nan 0.000 0.472 77 Y N -0.152 120.287 120.300 0.232 0.000 2.477 77 Y HA 0.656 5.206 4.550 0.000 0.000 0.347 77 Y C -0.907 175.232 175.900 0.398 0.000 0.981 77 Y CA -2.581 55.638 58.100 0.197 0.000 1.033 77 Y CB 1.410 39.906 38.460 0.059 0.000 1.245 77 Y HN 0.066 nan 8.280 nan 0.000 0.455 78 F N 3.516 123.639 119.950 0.288 0.000 2.588 78 F HA 0.727 5.254 4.527 0.000 0.000 0.310 78 F C -2.045 173.953 175.800 0.331 0.000 1.082 78 F CA -1.556 56.628 58.000 0.307 0.000 0.929 78 F CB 1.606 40.728 39.000 0.204 0.000 1.254 78 F HN 0.376 nan 8.300 nan 0.000 0.455 79 F N 4.369 124.056 119.950 -0.438 0.000 2.596 79 F HA 0.707 5.234 4.527 0.000 0.000 0.311 79 F C -1.282 174.207 175.800 -0.519 0.000 1.116 79 F CA -0.006 57.772 58.000 -0.369 0.000 0.957 79 F CB 1.732 40.554 39.000 -0.296 0.000 1.250 79 F HN 0.687 nan 8.300 nan 0.000 0.444 80 S N 3.603 118.657 115.700 -1.077 0.000 2.643 80 S HA 0.488 4.958 4.470 -0.000 0.000 0.266 80 S C -1.955 172.495 174.600 -0.251 0.000 1.130 80 S CA -1.045 56.858 58.200 -0.495 0.000 0.817 80 S CB 1.775 65.027 63.200 0.086 0.000 1.107 80 S HN 0.578 nan 8.310 nan 0.000 0.471 81 D N -0.368 120.004 120.400 -0.046 0.000 2.530 81 D HA 0.820 5.460 4.640 -0.000 0.000 0.282 81 D C -0.814 175.460 176.300 -0.044 0.000 1.204 81 D CA -0.226 53.798 54.000 0.040 0.000 1.093 81 D CB 0.975 41.785 40.800 0.016 0.000 1.154 81 D HN 0.522 nan 8.370 nan 0.000 0.593 82 L N -0.508 120.610 121.223 -0.175 0.000 2.506 82 L HA 0.373 4.713 4.340 -0.000 0.000 0.257 82 L C -1.572 175.059 176.870 -0.399 0.000 0.964 82 L CA -0.311 54.278 54.840 -0.419 0.000 0.836 82 L CB 2.115 43.796 42.059 -0.630 0.000 1.384 82 L HN 0.277 nan 8.230 nan 0.000 0.410 83 E N 3.669 123.584 120.200 -0.475 0.000 2.314 83 E HA 0.676 5.026 4.350 -0.000 0.000 0.272 83 E C -1.678 174.709 176.600 -0.354 0.000 0.884 83 E CA -0.722 55.447 56.400 -0.384 0.000 0.753 83 E CB 2.755 32.260 29.700 -0.325 0.000 1.213 83 E HN 0.466 nan 8.360 nan 0.000 0.432 84 L N 0.890 121.860 121.223 -0.422 0.000 2.354 84 L HA 0.570 4.910 4.340 -0.000 0.000 0.264 84 L C -0.476 176.161 176.870 -0.389 0.000 1.008 84 L CA -0.803 53.784 54.840 -0.421 0.000 0.819 84 L CB 2.270 43.900 42.059 -0.715 0.000 1.339 84 L HN 0.357 nan 8.230 nan 0.000 0.420 85 S N 2.098 117.567 115.700 -0.386 0.000 2.647 85 S HA 0.720 5.190 4.470 -0.000 0.000 0.300 85 S C -1.062 173.368 174.600 -0.284 0.000 1.129 85 S CA -0.388 57.515 58.200 -0.494 0.000 1.029 85 S CB 0.686 63.353 63.200 -0.888 0.000 1.007 85 S HN 0.431 nan 8.310 nan 0.000 0.484 86 I N 4.705 125.146 120.570 -0.215 0.000 2.389 86 I HA 0.405 4.575 4.170 -0.000 0.000 0.288 86 I C 0.790 176.854 176.117 -0.088 0.000 0.999 86 I CA -0.322 60.933 61.300 -0.074 0.000 1.129 86 I CB 2.056 40.074 38.000 0.031 0.000 1.288 86 I HN 0.717 nan 8.210 nan 0.000 0.444 87 Q N 5.168 124.990 119.800 0.037 0.000 2.442 87 Q HA 0.246 4.586 4.340 -0.000 0.000 0.228 87 Q C -0.217 175.924 176.000 0.235 0.000 0.902 87 Q CA -0.119 55.730 55.803 0.076 0.000 0.933 87 Q CB 0.799 29.579 28.738 0.070 0.000 1.071 87 Q HN 0.517 nan 8.270 nan 0.000 0.562 88 F N 1.066 121.069 119.950 0.088 0.000 2.130 88 F HA -0.207 4.320 4.527 -0.000 0.000 0.464 88 F C -1.414 174.384 175.800 -0.003 0.000 1.225 88 F CA 0.501 58.513 58.000 0.021 0.000 1.505 88 F CB -0.080 38.955 39.000 0.058 0.000 2.379 88 F HN 0.092 nan 8.300 nan 0.000 0.732 89 K N 6.947 126.872 120.400 -0.793 0.000 2.426 89 K HA 0.641 4.961 4.320 -0.000 0.000 0.254 89 K C -1.025 175.122 176.600 -0.755 0.000 0.936 89 K CA -0.545 55.479 56.287 -0.438 0.000 0.801 89 K CB 0.712 33.153 32.500 -0.099 0.000 1.139 89 K HN 0.226 nan 8.250 nan 0.000 0.424 90 F N 1.826 121.583 119.950 -0.320 0.000 2.506 90 F HA 0.106 4.633 4.527 -0.000 0.000 0.351 90 F C 1.673 177.388 175.800 -0.142 0.000 1.136 90 F CA 0.929 58.829 58.000 -0.166 0.000 1.298 90 F CB 1.278 40.307 39.000 0.048 0.000 1.145 90 F HN 0.743 nan 8.300 nan 0.000 0.593 91 T N -2.799 111.829 114.554 0.122 0.000 3.091 91 T HA 0.311 4.661 4.350 -0.000 0.000 0.277 91 T C 0.314 175.071 174.700 0.094 0.000 0.996 91 T CA 0.020 62.153 62.100 0.055 0.000 0.897 91 T CB -0.157 68.700 68.868 -0.019 0.000 1.109 91 T HN 0.519 nan 8.240 nan 0.000 0.534 92 T N 1.129 115.788 114.554 0.175 0.000 2.565 92 T HA 0.447 4.797 4.350 -0.000 0.000 0.266 92 T C -0.699 174.008 174.700 0.013 0.000 0.905 92 T CA -0.698 61.460 62.100 0.096 0.000 1.122 92 T CB 0.836 69.770 68.868 0.110 0.000 1.437 92 T HN 0.063 nan 8.240 nan 0.000 0.506 93 T N 3.493 118.009 114.554 -0.064 0.000 2.779 93 T HA 0.234 4.584 4.350 -0.000 0.000 0.296 93 T C -1.778 172.652 174.700 -0.450 0.000 0.938 93 T CA -1.013 60.975 62.100 -0.186 0.000 1.119 93 T CB 0.811 69.611 68.868 -0.113 0.000 0.891 93 T HN 0.264 nan 8.240 nan 0.000 0.526 94 P HA -0.108 nan 4.420 nan 0.000 0.220 94 P C 1.369 178.326 177.300 -0.571 0.000 1.144 94 P CA 0.824 63.165 63.100 -1.265 0.000 0.800 94 P CB -0.044 31.203 31.700 -0.755 0.000 0.772 95 S N -2.529 112.993 115.700 -0.296 0.000 2.603 95 S HA 0.064 4.534 4.470 -0.000 0.000 0.220 95 S C 1.739 176.290 174.600 -0.082 0.000 0.967 95 S CA 0.270 58.385 58.200 -0.142 0.000 0.920 95 S CB -0.836 62.305 63.200 -0.099 0.000 0.773 95 S HN 0.037 nan 8.310 nan 0.000 0.529 96 S N 1.179 116.832 115.700 -0.078 0.000 2.406 96 S HA 0.083 4.553 4.470 -0.000 0.000 0.228 96 S C 0.712 175.341 174.600 0.049 0.000 1.020 96 S CA 0.390 58.593 58.200 0.006 0.000 0.965 96 S CB -0.166 63.069 63.200 0.059 0.000 0.798 96 S HN 0.454 nan 8.310 nan 0.000 0.488 97 V N 1.648 121.620 119.914 0.097 0.000 2.364 97 V HA 0.504 4.624 4.120 -0.000 0.000 0.272 97 V C 1.222 177.341 176.094 0.042 0.000 1.036 97 V CA -0.212 62.154 62.300 0.112 0.000 0.880 97 V CB 1.017 32.991 31.823 0.251 0.000 0.991 97 V HN 0.381 nan 8.190 nan 0.000 0.460 98 G N 2.583 111.379 108.800 -0.006 0.000 2.796 98 G HA2 0.078 4.038 3.960 -0.000 0.000 0.210 98 G HA3 0.078 4.038 3.960 -0.000 0.000 0.210 98 G C 0.801 175.651 174.900 -0.084 0.000 1.146 98 G CA 0.574 45.653 45.100 -0.035 0.000 0.779 98 G HN 0.688 nan 8.290 nan 0.000 0.535 99 E N -0.962 119.160 120.200 -0.131 0.000 3.844 99 E HA 0.289 4.639 4.350 -0.000 0.000 0.201 99 E C 1.178 177.582 176.600 -0.327 0.000 1.278 99 E CA 0.575 56.809 56.400 -0.276 0.000 1.565 99 E CB 0.013 29.514 29.700 -0.333 0.000 1.543 99 E HN 0.360 nan 8.360 nan 0.000 0.584 100 G N 2.368 111.012 108.800 -0.259 0.000 2.367 100 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.295 100 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.295 100 G C -0.407 174.321 174.900 -0.287 0.000 1.019 100 G CA 0.547 45.502 45.100 -0.241 0.000 1.224 100 G HN 0.104 nan 8.290 nan 0.000 0.510 101 F N -0.832 118.983 119.950 -0.225 0.000 2.418 101 F HA 0.541 5.068 4.527 0.000 0.000 0.341 101 F C 0.859 176.406 175.800 -0.421 0.000 1.120 101 F CA -1.023 56.726 58.000 -0.418 0.000 1.232 101 F CB 1.744 40.414 39.000 -0.549 0.000 1.175 101 F HN 0.098 nan 8.300 nan 0.000 0.569 102 V N 3.231 122.867 119.914 -0.463 0.000 2.483 102 V HA 0.241 4.361 4.120 -0.000 0.000 0.297 102 V C -0.801 175.049 176.094 -0.407 0.000 1.027 102 V CA -1.211 60.813 62.300 -0.459 0.000 0.855 102 V CB 1.719 32.948 31.823 -0.990 0.000 0.995 102 V HN 0.621 nan 8.190 nan 0.000 0.424 103 W N 3.906 125.112 121.300 -0.157 0.000 2.361 103 W HA 0.652 5.312 4.660 -0.000 0.000 0.309 103 W C -0.781 175.726 176.519 -0.020 0.000 1.122 103 W CA -0.462 56.827 57.345 -0.092 0.000 1.208 103 W CB 2.083 31.505 29.460 -0.065 0.000 1.246 103 W HN 0.302 nan 8.180 nan 0.000 0.490 104 V N 4.091 124.118 119.914 0.189 0.000 2.555 104 V HA 0.351 4.471 4.120 -0.000 0.000 0.302 104 V C -0.369 175.795 176.094 0.117 0.000 1.038 104 V CA -0.885 61.535 62.300 0.200 0.000 0.887 104 V CB 1.915 33.895 31.823 0.261 0.000 0.991 104 V HN 0.337 nan 8.190 nan 0.000 0.434 105 K N 3.408 123.867 120.400 0.099 0.000 2.443 105 K HA 0.494 4.814 4.320 -0.000 0.000 0.252 105 K C -1.746 174.792 176.600 -0.103 0.000 0.933 105 K CA -0.461 55.760 56.287 -0.110 0.000 0.792 105 K CB 1.665 34.013 32.500 -0.252 0.000 1.185 105 K HN 0.645 nan 8.250 nan 0.000 0.425 106 W N 6.030 127.127 121.300 -0.338 0.000 2.606 106 W HA 0.613 5.273 4.660 -0.000 0.000 0.332 106 W C -1.663 174.654 176.519 -0.336 0.000 1.052 106 W CA -0.775 56.491 57.345 -0.132 0.000 1.223 106 W CB 0.803 30.306 29.460 0.072 0.000 1.383 106 W HN 0.427 nan 8.180 nan 0.000 0.524 107 F N 7.029 126.414 119.950 -0.943 0.000 2.507 107 F HA 0.465 4.992 4.527 -0.000 0.000 0.325 107 F C -1.638 173.347 175.800 -1.357 0.000 1.116 107 F CA -2.505 54.964 58.000 -0.886 0.000 0.930 107 F CB 1.325 40.079 39.000 -0.409 0.000 1.146 107 F HN 0.083 nan 8.300 nan 0.000 0.447 108 P HA 0.056 nan 4.420 nan 0.000 0.272 108 P C -0.372 176.813 177.300 -0.191 0.000 1.240 108 P CA -0.215 62.542 63.100 -0.572 0.000 0.791 108 P CB 1.089 32.660 31.700 -0.216 0.000 0.978 109 V N 1.455 121.336 119.914 -0.056 0.000 2.475 109 V HA 0.241 4.361 4.120 -0.000 0.000 0.292 109 V C 1.748 177.801 176.094 -0.068 0.000 1.003 109 V CA 2.005 64.275 62.300 -0.050 0.000 1.120 109 V CB -0.785 30.938 31.823 -0.167 0.000 0.937 109 V HN 1.104 nan 8.190 nan 0.000 0.476 110 G N 3.823 112.602 108.800 -0.035 0.000 2.192 110 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.193 110 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.193 110 G C 0.376 175.255 174.900 -0.035 0.000 0.999 110 G CA -0.001 45.075 45.100 -0.040 0.000 0.659 110 G HN 1.400 nan 8.290 nan 0.000 0.503 111 A N 1.630 124.427 122.820 -0.038 0.000 2.462 111 A HA 0.627 4.947 4.320 -0.000 0.000 0.243 111 A C -0.725 176.819 177.584 -0.068 0.000 1.076 111 A CA -0.176 51.847 52.037 -0.025 0.000 0.773 111 A CB -0.003 19.025 19.000 0.045 0.000 1.010 111 A HN 0.367 nan 8.150 nan 0.000 0.493 112 P HA 0.223 nan 4.420 nan 0.000 0.272 112 P C -0.031 177.182 177.300 -0.144 0.000 1.223 112 P CA 0.059 63.118 63.100 -0.068 0.000 0.784 112 P CB 1.174 32.856 31.700 -0.029 0.000 0.923 113 T N -0.578 113.876 114.554 -0.168 0.000 3.016 113 T HA 0.063 4.413 4.350 -0.000 0.000 0.271 113 T C 0.582 175.184 174.700 -0.163 0.000 0.968 113 T CA -0.093 61.849 62.100 -0.264 0.000 0.891 113 T CB 0.066 68.744 68.868 -0.317 0.000 1.149 113 T HN 0.361 nan 8.240 nan 0.000 0.524 114 K N 2.771 123.116 120.400 -0.090 0.000 2.383 114 K HA 0.273 4.593 4.320 -0.000 0.000 0.286 114 K C -0.913 175.665 176.600 -0.037 0.000 1.051 114 K CA 0.586 56.838 56.287 -0.057 0.000 0.974 114 K CB 0.353 32.830 32.500 -0.039 0.000 0.968 114 K HN 0.067 nan 8.250 nan 0.000 0.475 115 T N 2.402 116.937 114.554 -0.031 0.000 2.900 115 T HA 0.421 4.771 4.350 -0.000 0.000 0.295 115 T C -1.150 173.540 174.700 -0.017 0.000 1.044 115 T CA -0.665 61.426 62.100 -0.014 0.000 0.995 115 T CB 1.991 70.861 68.868 0.003 0.000 1.072 115 T HN 0.518 nan 8.240 nan 0.000 0.473 116 T N 2.002 116.547 114.554 -0.014 0.000 2.923 116 T HA 0.333 4.683 4.350 -0.000 0.000 0.311 116 T C -1.262 173.428 174.700 -0.017 0.000 1.183 116 T CA -1.090 61.000 62.100 -0.017 0.000 1.020 116 T CB 1.307 70.168 68.868 -0.011 0.000 1.165 116 T HN 0.785 nan 8.240 nan 0.000 0.482 117 D N 0.990 121.375 120.400 -0.026 0.000 2.583 117 D HA 0.252 4.892 4.640 -0.000 0.000 0.232 117 D C 0.569 176.871 176.300 0.003 0.000 1.128 117 D CA -0.240 53.744 54.000 -0.027 0.000 0.859 117 D CB 0.924 41.700 40.800 -0.039 0.000 1.169 117 D HN 0.687 nan 8.370 nan 0.000 0.481 118 A N 3.185 126.027 122.820 0.036 0.000 2.680 118 A HA 0.049 4.369 4.320 -0.000 0.000 0.183 118 A C -0.176 177.518 177.584 0.184 0.000 1.506 118 A CA -0.642 51.444 52.037 0.083 0.000 1.119 118 A CB 0.132 19.180 19.000 0.080 0.000 1.424 118 A HN 0.672 nan 8.150 nan 0.000 0.540 119 W N 2.229 123.477 121.300 -0.088 0.000 2.283 119 W HA 0.480 5.140 4.660 0.000 0.000 0.317 119 W C -0.783 175.687 176.519 -0.083 0.000 1.042 119 W CA -0.260 57.035 57.345 -0.083 0.000 1.348 119 W CB 0.636 30.034 29.460 -0.104 0.000 1.216 119 W HN 0.253 nan 8.180 nan 0.000 0.404 120 Q N 4.484 124.118 119.800 -0.278 0.000 2.241 120 Q HA 0.280 4.620 4.340 -0.000 0.000 0.254 120 Q C -0.809 174.984 176.000 -0.345 0.000 0.917 120 Q CA -0.475 55.178 55.803 -0.249 0.000 0.919 120 Q CB 2.072 30.701 28.738 -0.181 0.000 1.237 120 Q HN 0.373 nan 8.270 nan 0.000 0.434 121 L N 2.978 124.089 121.223 -0.187 0.000 2.329 121 L HA 0.557 4.897 4.340 -0.000 0.000 0.279 121 L C -1.169 175.650 176.870 -0.085 0.000 1.014 121 L CA -0.254 54.509 54.840 -0.129 0.000 0.814 121 L CB 1.834 43.882 42.059 -0.019 0.000 1.257 121 L HN 0.740 nan 8.230 nan 0.000 0.424 122 E N 1.992 122.146 120.200 -0.076 0.000 2.266 122 E HA 0.765 5.115 4.350 -0.000 0.000 0.268 122 E C -0.890 175.694 176.600 -0.027 0.000 0.879 122 E CA -0.545 55.823 56.400 -0.053 0.000 0.762 122 E CB 2.098 31.756 29.700 -0.070 0.000 1.199 122 E HN 0.811 nan 8.360 nan 0.000 0.422 123 G N 1.719 110.510 108.800 -0.015 0.000 2.152 123 G HA2 0.456 4.416 3.960 -0.000 0.000 0.290 123 G HA3 0.456 4.416 3.960 -0.000 0.000 0.290 123 G C 0.163 175.061 174.900 -0.002 0.000 1.307 123 G CA -0.059 45.039 45.100 -0.004 0.000 1.289 123 G HN 1.004 nan 8.290 nan 0.000 0.612 124 G N 0.174 108.971 108.800 -0.005 0.000 2.295 124 G HA2 0.277 4.237 3.960 -0.000 0.000 0.287 124 G HA3 0.277 4.237 3.960 -0.000 0.000 0.287 124 G C 1.641 176.538 174.900 -0.005 0.000 1.055 124 G CA 1.407 46.505 45.100 -0.004 0.000 0.922 124 G HN 2.745 nan 8.290 nan 0.000 0.503 125 G N -0.418 108.377 108.800 -0.008 0.000 4.492 125 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.265 125 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.265 125 G C 0.407 175.302 174.900 -0.009 0.000 1.702 125 G CA 0.424 45.519 45.100 -0.008 0.000 1.266 125 G HN 1.463 nan 8.290 nan 0.000 0.643 126 N N 1.942 120.640 118.700 -0.004 0.000 2.283 126 N HA 0.436 5.176 4.740 -0.000 0.000 0.236 126 N C 0.430 175.936 175.510 -0.006 0.000 1.252 126 N CA 1.177 54.225 53.050 -0.002 0.000 0.856 126 N CB 0.814 39.304 38.487 0.005 0.000 1.099 126 N HN 1.187 nan 8.380 nan 0.000 0.444 127 S N -1.220 114.475 115.700 -0.007 0.000 2.627 127 S HA 0.782 5.252 4.470 -0.000 0.000 0.283 127 S C -1.015 173.581 174.600 -0.007 0.000 1.127 127 S CA -0.913 57.277 58.200 -0.015 0.000 0.863 127 S CB 1.461 64.640 63.200 -0.034 0.000 1.121 127 S HN 0.183 nan 8.310 nan 0.000 0.479 128 V N 1.243 121.151 119.914 -0.010 0.000 2.656 128 V HA 0.618 4.738 4.120 -0.000 0.000 0.307 128 V C -0.472 175.600 176.094 -0.037 0.000 1.051 128 V CA -0.689 61.611 62.300 -0.001 0.000 0.893 128 V CB 1.901 33.752 31.823 0.047 0.000 0.999 128 V HN 0.884 nan 8.190 nan 0.000 0.426 129 R N 4.256 124.726 120.500 -0.050 0.000 2.494 129 R HA 0.718 5.058 4.340 -0.000 0.000 0.305 129 R C -0.893 175.333 176.300 -0.123 0.000 0.959 129 R CA -0.560 55.500 56.100 -0.067 0.000 0.864 129 R CB 2.304 32.574 30.300 -0.049 0.000 1.159 129 R HN 0.831 nan 8.270 nan 0.000 0.446 130 I N -1.350 119.135 120.570 -0.142 0.000 2.797 130 I HA 0.404 4.574 4.170 -0.000 0.000 0.307 130 I C -0.066 175.955 176.117 -0.160 0.000 1.033 130 I CA -1.324 59.802 61.300 -0.290 0.000 1.071 130 I CB 1.761 39.366 38.000 -0.658 0.000 1.255 130 I HN 0.208 nan 8.210 nan 0.000 0.445 131 Q N 2.297 121.984 119.800 -0.189 0.000 2.428 131 Q HA -0.047 4.293 4.340 -0.000 0.000 0.276 131 Q C 0.610 176.562 176.000 -0.081 0.000 1.059 131 Q CA 0.337 56.080 55.803 -0.100 0.000 0.923 131 Q CB 0.857 29.550 28.738 -0.075 0.000 1.283 131 Q HN 0.829 nan 8.270 nan 0.000 0.447 132 Q N 1.875 121.652 119.800 -0.038 0.000 2.096 132 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 132 Q C 0.932 176.896 176.000 -0.061 0.000 0.982 132 Q CA 1.643 57.422 55.803 -0.040 0.000 0.850 132 Q CB 0.070 28.800 28.738 -0.013 0.000 0.901 132 Q HN 0.648 nan 8.270 nan 0.000 0.422 133 L N -0.341 120.878 121.223 -0.007 0.000 2.791 133 L HA 0.366 4.706 4.340 -0.000 0.000 0.239 133 L C 1.011 177.894 176.870 0.021 0.000 1.203 133 L CA 0.274 55.147 54.840 0.054 0.000 1.002 133 L CB 0.064 42.261 42.059 0.229 0.000 1.295 133 L HN 0.255 nan 8.230 nan 0.000 0.504 134 A N -0.343 122.434 122.820 -0.072 0.000 2.167 134 A HA 0.180 4.500 4.320 -0.000 0.000 0.208 134 A C 1.008 178.531 177.584 -0.102 0.000 1.198 134 A CA 0.006 51.992 52.037 -0.086 0.000 0.863 134 A CB 0.163 19.039 19.000 -0.207 0.000 0.904 134 A HN 0.118 nan 8.150 nan 0.000 0.484 135 V N -1.337 118.462 119.914 -0.190 0.000 2.901 135 V HA 0.508 4.628 4.120 -0.000 0.000 0.307 135 V C 0.570 176.576 176.094 -0.147 0.000 1.084 135 V CA -0.938 61.225 62.300 -0.229 0.000 1.184 135 V CB -0.033 31.498 31.823 -0.487 0.000 0.941 135 V HN 0.720 nan 8.190 nan 0.000 0.493 136 A N 3.596 126.354 122.820 -0.104 0.000 2.488 136 A HA 0.729 5.049 4.320 -0.000 0.000 0.249 136 A C 0.864 178.372 177.584 -0.126 0.000 1.083 136 A CA 0.577 52.561 52.037 -0.088 0.000 0.768 136 A CB -0.189 18.778 19.000 -0.055 0.000 1.017 136 A HN 2.141 nan 8.150 nan 0.000 0.496 137 G N 0.547 109.281 108.800 -0.110 0.000 2.818 137 G HA2 0.325 4.285 3.960 -0.000 0.000 0.109 137 G HA3 0.325 4.285 3.960 -0.000 0.000 0.109 137 G C 0.768 175.623 174.900 -0.074 0.000 1.206 137 G CA 0.147 45.186 45.100 -0.102 0.000 1.243 137 G HN 0.356 nan 8.290 nan 0.000 0.609 138 M N 1.292 120.852 119.600 -0.066 0.000 2.073 138 M HA 0.022 4.502 4.480 -0.000 0.000 0.258 138 M C 1.691 177.975 176.300 -0.027 0.000 1.070 138 M CA 1.730 57.007 55.300 -0.039 0.000 1.103 138 M CB -1.647 30.934 32.600 -0.031 0.000 1.321 138 M HN 0.552 nan 8.290 nan 0.000 0.405 139 S N -0.048 115.618 115.700 -0.056 0.000 2.651 139 S HA 0.542 5.012 4.470 -0.000 0.000 0.291 139 S C -2.590 171.975 174.600 -0.058 0.000 1.141 139 S CA -1.681 56.501 58.200 -0.029 0.000 1.027 139 S CB 0.924 64.055 63.200 -0.116 0.000 1.043 139 S HN 0.019 nan 8.310 nan 0.000 0.530 140 P HA 0.188 nan 4.420 nan 0.000 0.261 140 P C -0.700 176.497 177.300 -0.172 0.000 1.183 140 P CA 0.232 63.266 63.100 -0.112 0.000 0.761 140 P CB 0.127 31.720 31.700 -0.179 0.000 0.785 141 T N 2.967 117.423 114.554 -0.164 0.000 2.807 141 T HA 0.453 4.803 4.350 -0.000 0.000 0.279 141 T C -0.367 174.242 174.700 -0.152 0.000 0.993 141 T CA -0.419 61.612 62.100 -0.115 0.000 0.970 141 T CB 0.910 69.754 68.868 -0.040 0.000 0.950 141 T HN -0.018 nan 8.240 nan 0.000 0.441 142 V N 3.711 123.545 119.914 -0.133 0.000 2.604 142 V HA 0.632 4.752 4.120 -0.000 0.000 0.305 142 V C -0.542 175.491 176.094 -0.101 0.000 1.043 142 V CA -0.743 61.486 62.300 -0.119 0.000 0.888 142 V CB 2.078 33.847 31.823 -0.091 0.000 0.995 142 V HN 0.687 nan 8.190 nan 0.000 0.429 143 V N 5.681 125.488 119.914 -0.180 0.000 2.443 143 V HA 0.597 4.717 4.120 -0.000 0.000 0.293 143 V C -0.713 175.274 176.094 -0.178 0.000 1.021 143 V CA -0.527 61.525 62.300 -0.413 0.000 0.848 143 V CB 1.269 32.612 31.823 -0.800 0.000 0.998 143 V HN 0.791 nan 8.190 nan 0.000 0.424 144 F N 2.149 121.966 119.950 -0.222 0.000 2.563 144 F HA 0.801 5.328 4.527 -0.000 0.000 0.316 144 F C -0.565 175.254 175.800 0.033 0.000 1.076 144 F CA -1.238 56.714 58.000 -0.080 0.000 0.921 144 F CB 1.722 40.692 39.000 -0.050 0.000 1.209 144 F HN 0.366 nan 8.300 nan 0.000 0.462 145 K N 3.060 123.607 120.400 0.246 0.000 2.138 145 K HA 0.653 4.973 4.320 -0.000 0.000 0.263 145 K C -1.343 175.298 176.600 0.068 0.000 0.965 145 K CA -0.730 55.615 56.287 0.097 0.000 0.868 145 K CB 1.222 33.766 32.500 0.074 0.000 1.083 145 K HN 0.882 nan 8.250 nan 0.000 0.443 146 I N 3.344 123.861 120.570 -0.089 0.000 2.460 146 I HA 0.391 4.561 4.170 -0.000 0.000 0.277 146 I C -0.961 175.150 176.117 -0.010 0.000 1.057 146 I CA -0.349 60.920 61.300 -0.051 0.000 1.179 146 I CB 1.530 39.323 38.000 -0.345 0.000 1.329 146 I HN 0.689 nan 8.210 nan 0.000 0.478 147 A N 4.123 126.969 122.820 0.044 0.000 1.668 147 A HA 0.515 4.835 4.320 -0.000 0.000 0.256 147 A C 0.383 177.986 177.584 0.032 0.000 0.976 147 A CA -0.036 52.027 52.037 0.043 0.000 0.862 147 A CB -0.179 18.803 19.000 -0.030 0.000 0.979 147 A HN 1.102 nan 8.150 nan 0.000 0.330 148 G N 0.868 109.702 108.800 0.057 0.000 2.253 148 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.251 148 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.251 148 G C 0.942 175.873 174.900 0.052 0.000 0.998 148 G CA 0.872 45.996 45.100 0.041 0.000 0.621 148 G HN 2.170 nan 8.290 nan 0.000 0.524 149 S N 0.392 116.134 115.700 0.070 0.000 2.563 149 S HA 0.296 4.766 4.470 -0.000 0.000 0.294 149 S C 1.751 176.392 174.600 0.068 0.000 1.279 149 S CA 0.699 58.943 58.200 0.074 0.000 1.069 149 S CB 0.462 63.727 63.200 0.108 0.000 0.828 149 S HN 0.471 nan 8.310 nan 0.000 0.497 150 R N 2.041 122.566 120.500 0.042 0.000 2.240 150 R HA 0.147 4.487 4.340 -0.000 0.000 0.203 150 R C 0.286 176.600 176.300 0.024 0.000 1.011 150 R CA 0.346 56.464 56.100 0.030 0.000 1.007 150 R CB -0.009 30.299 30.300 0.013 0.000 0.911 150 R HN 0.542 nan 8.270 nan 0.000 0.468 151 S N -0.642 115.069 115.700 0.019 0.000 2.614 151 S HA 0.305 4.774 4.470 -0.000 0.000 0.275 151 S C -0.588 174.021 174.600 0.014 0.000 1.161 151 S CA -1.076 57.122 58.200 -0.004 0.000 0.969 151 S CB 1.841 65.008 63.200 -0.055 0.000 1.059 151 S HN 0.063 nan 8.310 nan 0.000 0.482 152 Q N 1.753 121.592 119.800 0.064 0.000 2.894 152 Q HA 0.604 4.944 4.340 -0.000 0.000 0.358 152 Q C 0.204 176.196 176.000 -0.014 0.000 1.155 152 Q CA -0.151 55.728 55.803 0.126 0.000 0.960 152 Q CB 0.362 29.262 28.738 0.271 0.000 1.428 152 Q HN 0.833 nan 8.270 nan 0.000 0.437 153 A N 0.043 122.698 122.820 -0.275 0.000 2.483 153 A HA 0.878 5.198 4.320 -0.000 0.000 0.286 153 A C -0.647 176.427 177.584 -0.850 0.000 1.207 153 A CA -0.631 51.047 52.037 -0.598 0.000 0.764 153 A CB 1.025 19.832 19.000 -0.321 0.000 1.341 153 A HN 0.564 nan 8.150 nan 0.000 0.428 154 C N -2.415 116.449 119.300 -0.727 0.000 3.323 154 C HA 1.050 5.510 4.460 -0.000 0.000 0.324 154 C C 0.043 174.901 174.990 -0.220 0.000 1.428 154 C CA -0.026 58.742 59.018 -0.417 0.000 1.368 154 C CB 1.091 28.635 27.740 -0.327 0.000 1.731 154 C HN 2.343 nan 8.230 nan 0.000 0.455 155 G N 0.170 108.941 108.800 -0.049 0.000 2.556 155 G HA2 0.829 4.789 3.960 -0.000 0.000 0.294 155 G HA3 0.829 4.789 3.960 -0.000 0.000 0.294 155 G C -1.483 173.454 174.900 0.061 0.000 1.516 155 G CA -0.004 45.014 45.100 -0.138 0.000 0.824 155 G HN 2.069 nan 8.290 nan 0.000 0.535 156 F N -1.386 118.498 119.950 -0.111 0.000 2.807 156 F HA 0.828 5.355 4.527 -0.000 0.000 0.316 156 F C -0.529 175.175 175.800 -0.160 0.000 1.162 156 F CA -1.338 56.588 58.000 -0.124 0.000 0.910 156 F CB 0.923 39.839 39.000 -0.140 0.000 1.314 156 F HN 0.506 nan 8.300 nan 0.000 0.454 157 S N 0.778 116.473 115.700 -0.009 0.000 2.549 157 S HA 0.861 5.331 4.470 -0.000 0.000 0.297 157 S C -1.166 173.349 174.600 -0.141 0.000 1.115 157 S CA -0.723 57.397 58.200 -0.134 0.000 1.059 157 S CB 1.959 65.105 63.200 -0.091 0.000 1.046 157 S HN 0.663 nan 8.310 nan 0.000 0.506 158 V N 3.911 123.664 119.914 -0.268 0.000 3.049 158 V HA 0.621 4.741 4.120 -0.000 0.000 0.309 158 V C -2.272 173.713 176.094 -0.183 0.000 1.148 158 V CA -1.858 60.201 62.300 -0.403 0.000 0.990 158 V CB 2.750 34.038 31.823 -0.891 0.000 1.039 158 V HN 0.703 nan 8.190 nan 0.000 0.430 159 P HA 0.257 nan 4.420 nan 0.000 0.287 159 P C -1.479 176.013 177.300 0.320 0.000 1.296 159 P CA -0.635 62.549 63.100 0.140 0.000 0.811 159 P CB 1.014 32.812 31.700 0.163 0.000 1.211 160 Y N 0.763 121.191 120.300 0.213 0.000 2.480 160 Y HA 0.144 4.694 4.550 0.000 0.000 0.341 160 Y C 1.226 177.285 175.900 0.266 0.000 1.031 160 Y CA 0.797 59.051 58.100 0.258 0.000 1.295 160 Y CB 0.133 38.653 38.460 0.099 0.000 1.162 160 Y HN 0.298 nan 8.280 nan 0.000 0.523 161 T N 0.350 114.926 114.554 0.038 0.000 3.023 161 T HA 0.113 4.463 4.350 -0.000 0.000 0.253 161 T C 0.814 175.401 174.700 -0.187 0.000 1.038 161 T CA 0.079 62.201 62.100 0.036 0.000 0.962 161 T CB -0.078 68.922 68.868 0.220 0.000 1.018 161 T HN 0.504 nan 8.240 nan 0.000 0.521 162 S N 1.947 117.310 115.700 -0.562 0.000 2.572 162 S HA 0.188 4.658 4.470 -0.000 0.000 0.267 162 S C 1.608 176.068 174.600 -0.234 0.000 1.361 162 S CA -0.415 57.517 58.200 -0.447 0.000 1.009 162 S CB 0.318 63.176 63.200 -0.569 0.000 0.888 162 S HN 0.474 nan 8.310 nan 0.000 0.553 163 M N 0.763 120.200 119.600 -0.270 0.000 2.510 163 M HA 0.222 4.702 4.480 -0.000 0.000 0.256 163 M C -0.482 175.584 176.300 -0.390 0.000 1.132 163 M CA 0.005 55.099 55.300 -0.342 0.000 1.105 163 M CB -0.692 31.606 32.600 -0.504 0.000 1.375 163 M HN 0.494 nan 8.290 nan 0.000 0.477 164 W N 3.249 124.516 121.300 -0.055 0.000 2.261 164 W HA 0.347 5.007 4.660 -0.000 0.000 0.323 164 W C 1.811 178.400 176.519 0.116 0.000 1.243 164 W CA -0.836 56.497 57.345 -0.020 0.000 1.210 164 W CB 0.623 30.035 29.460 -0.079 0.000 1.149 164 W HN 0.230 nan 8.180 nan 0.000 0.562 165 R N 0.692 121.337 120.500 0.242 0.000 2.237 165 R HA 0.083 4.423 4.340 -0.000 0.000 0.219 165 R C -0.059 176.314 176.300 0.122 0.000 1.080 165 R CA 0.553 56.733 56.100 0.134 0.000 0.995 165 R CB -0.296 29.997 30.300 -0.012 0.000 0.875 165 R HN 0.334 nan 8.270 nan 0.000 0.462 166 V N 0.668 120.696 119.914 0.191 0.000 3.000 166 V HA 0.231 4.351 4.120 -0.000 0.000 0.300 166 V C -1.185 175.030 176.094 0.201 0.000 1.251 166 V CA -0.936 61.449 62.300 0.142 0.000 0.972 166 V CB 2.672 34.397 31.823 -0.163 0.000 1.065 166 V HN -0.057 nan 8.190 nan 0.000 0.431 167 V N 8.077 128.120 119.914 0.216 0.000 2.432 167 V HA 0.366 4.486 4.120 -0.000 0.000 0.271 167 V C -2.060 173.994 176.094 -0.068 0.000 1.046 167 V CA -1.338 60.952 62.300 -0.017 0.000 0.945 167 V CB 1.762 33.488 31.823 -0.162 0.000 0.992 167 V HN 0.758 nan 8.190 nan 0.000 0.471 168 P HA 0.153 nan 4.420 nan 0.000 0.281 168 P C 0.675 177.838 177.300 -0.227 0.000 1.286 168 P CA 0.035 63.122 63.100 -0.022 0.000 0.772 168 P CB 1.678 33.353 31.700 -0.041 0.000 0.862 169 V N 3.668 123.460 119.914 -0.203 0.000 2.809 169 V HA -0.049 4.071 4.120 -0.000 0.000 0.256 169 V C 0.612 176.418 176.094 -0.479 0.000 1.080 169 V CA 1.618 63.726 62.300 -0.319 0.000 1.102 169 V CB -0.897 30.850 31.823 -0.127 0.000 0.705 169 V HN 0.399 nan 8.190 nan 0.000 0.475 170 F N -1.612 118.245 119.950 -0.154 0.000 2.556 170 F HA 0.608 5.135 4.527 -0.000 0.000 0.314 170 F C -0.823 174.938 175.800 -0.065 0.000 1.106 170 F CA -1.166 56.765 58.000 -0.115 0.000 0.911 170 F CB 1.952 40.867 39.000 -0.143 0.000 1.190 170 F HN -0.154 nan 8.300 nan 0.000 0.448 171 Y N 2.729 122.971 120.300 -0.097 0.000 2.315 171 Y HA 0.339 4.889 4.550 -0.000 0.000 0.324 171 Y C -0.630 175.080 175.900 -0.316 0.000 1.062 171 Y CA -1.310 56.672 58.100 -0.197 0.000 1.159 171 Y CB 1.085 39.387 38.460 -0.264 0.000 1.145 171 Y HN 0.580 nan 8.280 nan 0.000 0.442 172 N N 3.869 122.202 118.700 -0.612 0.000 3.124 172 N HA 0.509 5.249 4.740 -0.000 0.000 0.284 172 N C -0.251 174.787 175.510 -0.787 0.000 1.209 172 N CA 0.963 53.665 53.050 -0.580 0.000 1.149 172 N CB -0.071 38.223 38.487 -0.322 0.000 1.434 172 N HN 0.969 nan 8.380 nan 0.000 0.529 173 G N 0.245 108.442 108.800 -1.005 0.000 2.317 173 G HA2 0.175 4.135 3.960 -0.000 0.000 0.293 173 G HA3 0.175 4.135 3.960 -0.000 0.000 0.293 173 G C -1.841 172.781 174.900 -0.464 0.000 1.287 173 G CA -0.899 43.759 45.100 -0.736 0.000 0.850 173 G HN 0.143 nan 8.290 nan 0.000 0.515 174 W N -0.113 121.284 121.300 0.162 0.000 2.606 174 W HA 0.518 5.178 4.660 -0.000 0.000 0.332 174 W C 0.925 177.636 176.519 0.321 0.000 1.052 174 W CA -0.104 57.403 57.345 0.271 0.000 1.223 174 W CB 2.262 31.869 29.460 0.244 0.000 1.383 174 W HN 0.903 nan 8.180 nan 0.000 0.524 175 G N 0.975 110.118 108.800 0.572 0.000 2.920 175 G HA2 0.334 4.294 3.960 -0.000 0.000 0.208 175 G HA3 0.334 4.294 3.960 -0.000 0.000 0.208 175 G C 0.057 175.211 174.900 0.424 0.000 1.159 175 G CA 0.268 45.585 45.100 0.361 0.000 0.784 175 G HN 0.386 nan 8.290 nan 0.000 0.535 176 A N -0.466 122.616 122.820 0.437 0.000 2.515 176 A HA 0.723 5.043 4.320 -0.000 0.000 0.298 176 A C -1.995 175.693 177.584 0.173 0.000 1.059 176 A CA -1.156 51.054 52.037 0.289 0.000 0.698 176 A CB 1.349 20.512 19.000 0.270 0.000 1.289 176 A HN -0.065 nan 8.150 nan 0.000 0.404 177 P HA -0.086 nan 4.420 nan 0.000 0.219 177 P C 0.794 178.062 177.300 -0.054 0.000 1.146 177 P CA 1.858 64.978 63.100 0.033 0.000 0.808 177 P CB -0.020 31.702 31.700 0.036 0.000 0.779 178 T N -1.528 112.998 114.554 -0.047 0.000 2.749 178 T HA 0.239 4.589 4.350 -0.000 0.000 0.295 178 T C 0.116 174.700 174.700 -0.194 0.000 0.936 178 T CA -0.722 61.319 62.100 -0.098 0.000 1.060 178 T CB 0.264 69.106 68.868 -0.043 0.000 0.904 178 T HN -0.012 nan 8.240 nan 0.000 0.500 179 K N 4.072 124.244 120.400 -0.379 0.000 2.518 179 K HA 0.180 4.500 4.320 -0.000 0.000 0.244 179 K C -0.005 176.399 176.600 -0.327 0.000 1.232 179 K CA -0.267 55.565 56.287 -0.758 0.000 1.189 179 K CB 0.178 31.712 32.500 -1.611 0.000 1.737 179 K HN 0.711 nan 8.250 nan 0.000 0.333 180 E N 1.598 121.762 120.200 -0.059 0.000 2.354 180 E HA 0.082 4.432 4.350 -0.000 0.000 0.269 180 E C -0.188 176.538 176.600 0.210 0.000 1.036 180 E CA -0.663 55.771 56.400 0.057 0.000 0.876 180 E CB 0.739 30.452 29.700 0.021 0.000 1.009 180 E HN -0.048 nan 8.360 nan 0.000 0.416 181 K N 1.966 122.465 120.400 0.166 0.000 2.361 181 K HA 0.086 4.406 4.320 -0.000 0.000 0.283 181 K C -0.053 176.619 176.600 0.121 0.000 1.078 181 K CA 0.623 57.014 56.287 0.174 0.000 1.041 181 K CB 0.520 33.070 32.500 0.083 0.000 0.932 181 K HN 0.761 nan 8.250 nan 0.000 0.462 182 A N 2.209 125.119 122.820 0.150 0.000 3.561 182 A HA -0.164 4.156 4.320 -0.000 0.000 0.210 182 A C 1.073 178.631 177.584 -0.043 0.000 1.311 182 A CA 0.409 52.449 52.037 0.006 0.000 1.181 182 A CB -0.911 18.048 19.000 -0.068 0.000 0.815 182 A HN 0.536 nan 8.150 nan 0.000 0.393 183 T N -2.048 112.573 114.554 0.113 0.000 3.188 183 T HA 0.263 4.613 4.350 -0.000 0.000 0.250 183 T C 1.208 176.233 174.700 0.541 0.000 1.077 183 T CA 1.048 63.300 62.100 0.253 0.000 0.967 183 T CB -0.353 68.727 68.868 0.352 0.000 1.006 183 T HN 0.550 nan 8.240 nan 0.000 0.552 184 Y N 3.591 124.074 120.300 0.304 0.000 2.181 184 Y HA 0.073 4.623 4.550 0.000 0.000 0.253 184 Y C 0.869 176.815 175.900 0.077 0.000 1.066 184 Y CA 1.252 59.382 58.100 0.051 0.000 1.060 184 Y CB -0.360 38.068 38.460 -0.053 0.000 1.002 184 Y HN 0.157 nan 8.280 nan 0.000 0.475 185 N N 0.462 119.082 118.700 -0.133 0.000 2.895 185 N HA 0.007 4.747 4.740 -0.000 0.000 0.277 185 N C -0.461 175.126 175.510 0.129 0.000 1.185 185 N CA 0.054 53.015 53.050 -0.148 0.000 1.106 185 N CB -0.133 38.309 38.487 -0.075 0.000 1.422 185 N HN 0.567 nan 8.380 nan 0.000 0.521 186 W N 2.565 123.819 121.300 -0.076 0.000 4.059 186 W HA 0.414 5.074 4.660 0.000 0.000 0.200 186 W C -0.036 176.325 176.519 -0.263 0.000 1.818 186 W CA 0.116 57.403 57.345 -0.096 0.000 2.501 186 W CB 0.072 29.538 29.460 0.010 0.000 1.455 186 W HN 0.093 nan 8.180 nan 0.000 0.604 187 L N 2.670 123.412 121.223 -0.802 0.000 2.932 187 L HA -0.133 4.207 4.340 -0.000 0.000 0.604 187 L C -2.332 173.705 176.870 -1.389 0.000 1.002 187 L CA -0.119 54.024 54.840 -1.162 0.000 1.316 187 L CB -0.869 40.318 42.059 -1.454 0.000 1.668 187 L HN 0.042 nan 8.230 nan 0.000 0.803 188 P HA 0.133 nan 4.420 nan 0.000 0.268 188 P C 0.881 178.000 177.300 -0.302 0.000 1.205 188 P CA 1.219 63.815 63.100 -0.840 0.000 0.771 188 P CB 1.001 32.471 31.700 -0.383 0.000 0.858 189 G N 2.170 110.782 108.800 -0.314 0.000 2.148 189 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.254 189 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.254 189 G C 0.501 175.153 174.900 -0.414 0.000 0.981 189 G CA 0.064 44.917 45.100 -0.410 0.000 0.670 189 G HN 0.845 nan 8.290 nan 0.000 0.528 190 A N 1.388 123.972 122.820 -0.393 0.000 3.118 190 A HA 0.633 4.953 4.320 -0.000 0.000 0.256 190 A C 0.768 178.262 177.584 -0.149 0.000 1.667 190 A CA 0.731 52.571 52.037 -0.327 0.000 1.338 190 A CB -0.696 18.040 19.000 -0.440 0.000 1.127 190 A HN 1.407 nan 8.150 nan 0.000 0.634 191 H N -3.906 115.091 119.070 -0.122 0.000 3.001 191 H HA 0.354 4.910 4.556 0.000 0.000 0.266 191 H C -0.968 174.208 175.328 -0.254 0.000 1.532 191 H CA -0.705 55.301 56.048 -0.070 0.000 1.187 191 H CB 0.383 30.215 29.762 0.118 0.000 1.881 191 H HN 0.039 nan 8.280 nan 0.000 0.643 192 F N 0.394 120.671 119.950 0.544 0.000 2.695 192 F HA 0.403 4.930 4.527 -0.000 0.000 0.303 192 F C 1.514 177.612 175.800 0.496 0.000 1.091 192 F CA 0.940 59.199 58.000 0.432 0.000 1.300 192 F CB 0.976 40.201 39.000 0.375 0.000 1.071 192 F HN 1.038 nan 8.300 nan 0.000 0.578 193 G N 0.452 109.651 108.800 0.665 0.000 2.341 193 G HA2 0.172 4.132 3.960 -0.000 0.000 0.196 193 G HA3 0.172 4.132 3.960 -0.000 0.000 0.196 193 G C -0.870 174.123 174.900 0.154 0.000 1.231 193 G CA -0.469 44.828 45.100 0.328 0.000 1.155 193 G HN 0.601 nan 8.290 nan 0.000 0.529 194 S N -1.063 114.670 115.700 0.056 0.000 2.570 194 S HA 0.806 5.276 4.470 -0.000 0.000 0.270 194 S C -0.583 174.212 174.600 0.325 0.000 1.149 194 S CA -0.068 58.206 58.200 0.124 0.000 0.837 194 S CB 1.800 64.982 63.200 -0.030 0.000 1.124 194 S HN 2.074 nan 8.310 nan 0.000 0.465 195 I N -0.689 120.109 120.570 0.381 0.000 3.067 195 I HA 0.763 4.933 4.170 -0.000 0.000 0.312 195 I C -1.312 175.052 176.117 0.412 0.000 1.073 195 I CA -1.336 60.231 61.300 0.445 0.000 1.016 195 I CB 2.010 40.248 38.000 0.398 0.000 1.227 195 I HN 0.708 nan 8.210 nan 0.000 0.456 196 L N 4.427 125.885 121.223 0.392 0.000 2.446 196 L HA 0.535 4.875 4.340 -0.000 0.000 0.268 196 L C -1.705 175.310 176.870 0.242 0.000 0.975 196 L CA -0.468 54.561 54.840 0.316 0.000 0.848 196 L CB 1.765 44.071 42.059 0.412 0.000 1.225 196 L HN 0.683 nan 8.230 nan 0.000 0.410 197 L N 4.172 125.516 121.223 0.201 0.000 2.282 197 L HA 0.525 4.865 4.340 -0.000 0.000 0.288 197 L C -0.014 176.949 176.870 0.155 0.000 1.033 197 L CA -0.100 54.851 54.840 0.185 0.000 0.807 197 L CB 1.863 44.025 42.059 0.172 0.000 1.209 197 L HN 0.536 nan 8.230 nan 0.000 0.423 198 T N 1.891 116.545 114.554 0.167 0.000 2.971 198 T HA 0.584 4.934 4.350 -0.000 0.000 0.304 198 T C -1.168 173.646 174.700 0.190 0.000 1.038 198 T CA -0.348 61.835 62.100 0.139 0.000 1.007 198 T CB 1.531 70.454 68.868 0.091 0.000 1.055 198 T HN 0.600 nan 8.240 nan 0.000 0.451 199 S N 1.994 117.784 115.700 0.151 0.000 2.565 199 S HA 0.274 4.744 4.470 -0.000 0.000 0.274 199 S C 0.192 174.909 174.600 0.195 0.000 1.144 199 S CA -0.248 58.062 58.200 0.184 0.000 0.849 199 S CB 1.219 64.470 63.200 0.084 0.000 1.103 199 S HN 0.891 nan 8.310 nan 0.000 0.455 200 D N 2.215 122.733 120.400 0.195 0.000 2.350 200 D HA 0.124 4.764 4.640 -0.000 0.000 0.216 200 D C 1.524 177.955 176.300 0.219 0.000 0.968 200 D CA 1.110 55.237 54.000 0.211 0.000 0.894 200 D CB 0.105 40.993 40.800 0.147 0.000 0.909 200 D HN 0.503 nan 8.370 nan 0.000 0.520 201 A N 1.030 123.928 122.820 0.130 0.000 1.832 201 A HA -0.013 4.307 4.320 -0.000 0.000 0.214 201 A C 1.793 179.421 177.584 0.075 0.000 1.242 201 A CA 2.463 54.537 52.037 0.063 0.000 0.603 201 A CB -1.336 17.627 19.000 -0.060 0.000 0.902 201 A HN 0.662 nan 8.150 nan 0.000 0.455 202 H N -0.222 118.908 119.070 0.100 0.000 4.410 202 H HA -0.339 4.217 4.556 -0.000 0.000 0.076 202 H C 0.253 175.639 175.328 0.097 0.000 0.506 202 H CA 1.866 57.973 56.048 0.099 0.000 1.398 202 H CB -2.322 27.483 29.762 0.071 0.000 1.441 202 H HN 0.553 nan 8.280 nan 0.000 0.862 203 D N 1.320 121.444 120.400 -0.460 0.000 2.453 203 D HA 0.299 4.939 4.640 -0.000 0.000 0.282 203 D C 1.011 177.288 176.300 -0.038 0.000 1.222 203 D CA 0.001 53.868 54.000 -0.222 0.000 1.079 203 D CB 0.325 40.969 40.800 -0.259 0.000 1.128 203 D HN 0.588 nan 8.370 nan 0.000 0.568 204 K N -1.875 118.549 120.400 0.040 0.000 3.564 204 K HA -0.128 4.192 4.320 -0.000 0.000 0.278 204 K C 0.658 177.387 176.600 0.216 0.000 1.048 204 K CA 1.789 58.198 56.287 0.203 0.000 1.109 204 K CB -1.992 30.681 32.500 0.289 0.000 1.405 204 K HN 0.890 nan 8.250 nan 0.000 0.452 205 G N -0.731 108.106 108.800 0.062 0.000 2.322 205 G HA2 0.513 4.473 3.960 -0.000 0.000 0.295 205 G HA3 0.513 4.473 3.960 -0.000 0.000 0.295 205 G C -0.833 173.895 174.900 -0.286 0.000 1.369 205 G CA -0.016 44.904 45.100 -0.300 0.000 0.821 205 G HN 0.548 nan 8.290 nan 0.000 0.536 206 G N -2.250 106.209 108.800 -0.567 0.000 3.022 206 G HA2 0.520 4.480 3.960 -0.000 0.000 0.284 206 G HA3 0.520 4.480 3.960 -0.000 0.000 0.284 206 G C 0.190 174.854 174.900 -0.393 0.000 1.375 206 G CA 0.526 45.423 45.100 -0.337 0.000 0.902 206 G HN 1.023 nan 8.290 nan 0.000 0.538 207 C N -2.543 116.608 119.300 -0.247 0.000 2.598 207 C HA 0.540 5.000 4.460 -0.000 0.000 0.291 207 C C -0.169 174.721 174.990 -0.168 0.000 1.437 207 C CA 0.421 59.351 59.018 -0.145 0.000 1.864 207 C CB -0.901 26.872 27.740 0.055 0.000 2.068 207 C HN 0.663 nan 8.230 nan 0.000 0.618 208 Y N -0.204 120.073 120.300 -0.038 0.000 2.795 208 Y HA -0.067 4.483 4.550 -0.000 0.000 0.031 208 Y C -0.591 175.284 175.900 -0.041 0.000 2.076 208 Y CA -0.553 57.521 58.100 -0.045 0.000 1.211 208 Y CB -0.750 37.672 38.460 -0.064 0.000 1.890 208 Y HN 0.217 nan 8.280 nan 0.000 0.286 209 L N 5.192 126.494 121.223 0.131 0.000 2.305 209 L HA 0.593 4.933 4.340 -0.000 0.000 0.284 209 L C -0.111 176.825 176.870 0.110 0.000 1.013 209 L CA -0.440 54.459 54.840 0.098 0.000 0.819 209 L CB 1.682 43.826 42.059 0.142 0.000 1.227 209 L HN 0.600 nan 8.230 nan 0.000 0.417 210 R N 3.605 124.140 120.500 0.058 0.000 2.637 210 R HA 0.583 4.923 4.340 -0.000 0.000 0.291 210 R C -1.412 175.037 176.300 0.248 0.000 0.963 210 R CA -0.513 55.651 56.100 0.106 0.000 0.901 210 R CB 2.000 32.288 30.300 -0.021 0.000 1.160 210 R HN 0.250 nan 8.270 nan 0.000 0.457 211 Y N 0.865 121.067 120.300 -0.163 0.000 2.446 211 Y HA 0.542 5.092 4.550 -0.000 0.000 0.338 211 Y C 0.133 175.702 175.900 -0.551 0.000 1.055 211 Y CA -1.124 56.700 58.100 -0.460 0.000 1.101 211 Y CB 1.692 39.663 38.460 -0.816 0.000 1.221 211 Y HN 0.302 nan 8.280 nan 0.000 0.460 212 R N 2.441 122.534 120.500 -0.678 0.000 2.628 212 R HA 0.529 4.869 4.340 -0.000 0.000 0.288 212 R C -2.054 173.810 176.300 -0.727 0.000 0.980 212 R CA -0.644 55.020 56.100 -0.727 0.000 0.891 212 R CB 0.846 30.483 30.300 -1.103 0.000 1.188 212 R HN 0.601 nan 8.270 nan 0.000 0.450 213 F N 5.279 125.192 119.950 -0.061 0.000 2.371 213 F HA 0.345 4.872 4.527 -0.000 0.000 0.343 213 F C -1.829 173.967 175.800 -0.006 0.000 1.150 213 F CA -2.065 55.936 58.000 0.002 0.000 1.220 213 F CB 0.995 40.118 39.000 0.206 0.000 1.475 213 F HN 0.207 nan 8.300 nan 0.000 0.521 214 P HA 0.113 nan 4.420 nan 0.000 0.272 214 P C -0.086 177.255 177.300 0.068 0.000 1.223 214 P CA -0.083 63.032 63.100 0.025 0.000 0.784 214 P CB 0.776 32.450 31.700 -0.043 0.000 0.923 215 R N -1.334 119.215 120.500 0.083 0.000 3.531 215 R HA -0.147 4.193 4.340 -0.000 0.000 0.280 215 R C 0.210 176.583 176.300 0.121 0.000 1.130 215 R CA 0.459 56.631 56.100 0.120 0.000 0.757 215 R CB -2.405 28.000 30.300 0.175 0.000 1.218 215 R HN 0.701 nan 8.270 nan 0.000 0.454 216 A N 1.127 123.991 122.820 0.074 0.000 2.425 216 A HA 0.400 4.720 4.320 -0.000 0.000 0.249 216 A C 0.278 177.837 177.584 -0.042 0.000 1.084 216 A CA -0.047 51.961 52.037 -0.048 0.000 0.781 216 A CB 0.343 19.372 19.000 0.049 0.000 1.019 216 A HN 0.413 nan 8.150 nan 0.000 0.490 217 N N 1.600 120.210 118.700 -0.150 0.000 2.371 217 N HA 0.480 5.220 4.740 -0.000 0.000 0.291 217 N C -1.400 173.990 175.510 -0.200 0.000 1.053 217 N CA -0.354 52.616 53.050 -0.134 0.000 0.870 217 N CB 1.767 40.257 38.487 0.005 0.000 1.503 217 N HN 0.646 nan 8.380 nan 0.000 0.485 218 M N 2.092 121.549 119.600 -0.238 0.000 2.528 218 M HA 0.462 4.942 4.480 -0.000 0.000 0.321 218 M C -1.480 174.635 176.300 -0.308 0.000 1.153 218 M CA -0.628 54.644 55.300 -0.046 0.000 0.951 218 M CB 1.856 34.519 32.600 0.105 0.000 1.705 218 M HN 0.430 nan 8.290 nan 0.000 0.451 219 Y N -0.868 119.531 120.300 0.165 0.000 2.462 219 Y HA 0.382 4.932 4.550 -0.000 0.000 0.346 219 Y C 0.092 176.072 175.900 0.132 0.000 0.976 219 Y CA -0.844 57.356 58.100 0.167 0.000 1.044 219 Y CB 1.836 40.459 38.460 0.270 0.000 1.230 219 Y HN 0.863 nan 8.280 nan 0.000 0.455 220 C N 3.343 122.779 119.300 0.227 0.000 2.594 220 C HA -0.122 4.338 4.460 -0.000 0.000 0.258 220 C C -2.156 172.856 174.990 0.036 0.000 1.074 220 C CA -1.699 57.386 59.018 0.112 0.000 2.731 220 C CB -2.373 25.428 27.740 0.103 0.000 1.633 220 C HN 0.454 nan 8.230 nan 0.000 0.391 221 P HA 0.223 nan 4.420 nan 0.000 0.266 221 P C 0.162 177.435 177.300 -0.045 0.000 1.193 221 P CA 0.886 63.985 63.100 -0.001 0.000 0.770 221 P CB 0.644 32.344 31.700 -0.000 0.000 0.836 222 R N 1.839 122.302 120.500 -0.061 0.000 2.888 222 R HA 0.558 4.898 4.340 -0.000 0.000 0.264 222 R C -2.389 173.862 176.300 -0.082 0.000 1.045 222 R CA -2.103 53.925 56.100 -0.120 0.000 0.962 222 R CB 0.358 30.530 30.300 -0.213 0.000 1.210 222 R HN 0.308 nan 8.270 nan 0.000 0.479 223 P HA 0.076 nan 4.420 nan 0.000 0.267 223 P C -0.681 176.592 177.300 -0.045 0.000 1.200 223 P CA 0.344 63.406 63.100 -0.062 0.000 0.772 223 P CB 0.447 32.104 31.700 -0.072 0.000 0.855 224 I N 4.615 125.167 120.570 -0.029 0.000 2.330 224 I HA 0.253 4.423 4.170 -0.000 0.000 0.289 224 I C -1.737 174.363 176.117 -0.028 0.000 1.001 224 I CA -2.192 59.093 61.300 -0.024 0.000 1.193 224 I CB 1.310 39.299 38.000 -0.018 0.000 1.345 224 I HN 0.227 nan 8.210 nan 0.000 0.461 225 P HA 0.209 nan 4.420 nan 0.000 0.271 225 P C -2.161 175.103 177.300 -0.060 0.000 1.226 225 P CA -0.984 62.091 63.100 -0.041 0.000 0.765 225 P CB 0.457 32.130 31.700 -0.045 0.000 0.835 226 P HA -0.373 nan 4.420 nan 0.000 0.226 226 P C 1.091 178.320 177.300 -0.118 0.000 1.154 226 P CA 3.382 66.465 63.100 -0.028 0.000 0.918 226 P CB -0.221 31.489 31.700 0.017 0.000 0.790 227 A N -5.167 117.522 122.820 -0.219 0.000 3.250 227 A HA -0.255 4.065 4.320 -0.000 0.000 0.237 227 A C 0.551 177.731 177.584 -0.674 0.000 0.676 227 A CA 1.495 53.224 52.037 -0.515 0.000 1.294 227 A CB -2.308 16.230 19.000 -0.771 0.000 1.250 227 A HN 0.268 nan 8.150 nan 0.000 0.686 228 F N -0.070 119.916 119.950 0.061 0.000 2.631 228 F HA 0.610 5.137 4.527 -0.000 0.000 0.328 228 F C 1.104 176.984 175.800 0.134 0.000 1.067 228 F CA -0.170 57.876 58.000 0.078 0.000 0.969 228 F CB 1.375 40.399 39.000 0.040 0.000 1.332 228 F HN 0.346 nan 8.300 nan 0.000 0.490 229 T N -1.373 113.413 114.554 0.387 0.000 2.788 229 T HA 0.325 4.675 4.350 -0.000 0.000 0.280 229 T C -0.135 174.729 174.700 0.272 0.000 0.984 229 T CA -0.862 61.392 62.100 0.257 0.000 0.972 229 T CB 1.041 70.017 68.868 0.180 0.000 1.039 229 T HN 0.626 nan 8.240 nan 0.000 0.530 230 R N 1.781 122.344 120.500 0.105 0.000 2.265 230 R HA 0.354 4.694 4.340 -0.000 0.000 0.314 230 R C -1.894 174.330 176.300 -0.126 0.000 1.053 230 R CA -1.703 54.406 56.100 0.015 0.000 0.931 230 R CB 0.323 30.630 30.300 0.011 0.000 1.024 230 R HN 0.615 nan 8.270 nan 0.000 0.457 231 P HA 0.119 nan 4.420 nan 0.000 0.277 231 P C -0.905 176.286 177.300 -0.180 0.000 1.276 231 P CA -0.480 62.388 63.100 -0.387 0.000 0.788 231 P CB 0.487 31.845 31.700 -0.571 0.000 1.114 232 A N 0.167 122.900 122.820 -0.146 0.000 2.406 232 A HA 0.072 4.392 4.320 -0.000 0.000 0.243 232 A C 0.394 177.937 177.584 -0.070 0.000 1.082 232 A CA -0.240 51.745 52.037 -0.086 0.000 0.786 232 A CB -0.610 18.347 19.000 -0.070 0.000 1.029 232 A HN 0.537 nan 8.150 nan 0.000 0.495 233 D N 1.243 121.615 120.400 -0.047 0.000 2.533 233 D HA 0.043 4.683 4.640 -0.000 0.000 0.236 233 D C 0.285 176.566 176.300 -0.032 0.000 1.137 233 D CA 1.050 55.029 54.000 -0.034 0.000 0.867 233 D CB 0.310 41.095 40.800 -0.024 0.000 1.170 233 D HN 0.599 nan 8.370 nan 0.000 0.474 234 K N -0.744 119.640 120.400 -0.026 0.000 3.341 234 K HA -0.185 4.135 4.320 -0.000 0.000 0.305 234 K C 0.666 177.250 176.600 -0.026 0.000 1.270 234 K CA 0.975 57.249 56.287 -0.021 0.000 0.897 234 K CB -2.038 30.452 32.500 -0.016 0.000 1.264 234 K HN 0.683 nan 8.250 nan 0.000 0.468 235 T N -2.183 112.346 114.554 -0.040 0.000 2.844 235 T HA 0.652 5.002 4.350 -0.000 0.000 0.274 235 T C -0.233 174.439 174.700 -0.047 0.000 0.991 235 T CA -1.013 61.058 62.100 -0.048 0.000 0.983 235 T CB 2.623 71.450 68.868 -0.070 0.000 1.310 235 T HN 0.247 nan 8.240 nan 0.000 0.596 236 R N -0.396 120.073 120.500 -0.050 0.000 2.744 236 R HA 0.354 4.694 4.340 -0.000 0.000 0.279 236 R C -0.968 175.299 176.300 -0.054 0.000 0.977 236 R CA -0.734 55.355 56.100 -0.017 0.000 0.906 236 R CB 1.268 31.580 30.300 0.019 0.000 1.197 236 R HN 0.753 nan 8.270 nan 0.000 0.463 237 H N 2.208 121.237 119.070 -0.069 0.000 2.629 237 H HA 0.205 4.761 4.556 -0.000 0.000 0.357 237 H C -0.598 174.540 175.328 -0.316 0.000 1.121 237 H CA 0.491 56.369 56.048 -0.285 0.000 1.406 237 H CB 0.975 30.487 29.762 -0.417 0.000 1.456 237 H HN 0.300 nan 8.280 nan 0.000 0.579 238 K N 4.528 124.775 120.400 -0.254 0.000 2.483 238 K HA 0.274 4.593 4.320 -0.000 0.000 0.256 238 K C -1.074 175.345 176.600 -0.301 0.000 0.961 238 K CA -0.401 55.794 56.287 -0.153 0.000 0.873 238 K CB 1.123 33.582 32.500 -0.067 0.000 1.107 238 K HN 0.214 nan 8.250 nan 0.000 0.432 239 F N 2.293 122.188 119.950 -0.092 0.000 2.507 239 F HA 0.454 4.981 4.527 0.000 0.000 0.327 239 F C -1.855 173.896 175.800 -0.082 0.000 1.068 239 F CA -2.897 55.020 58.000 -0.139 0.000 0.965 239 F CB 0.409 39.274 39.000 -0.225 0.000 1.192 239 F HN 0.299 nan 8.300 nan 0.000 0.476 240 P HA 0.404 nan 4.420 nan 0.000 0.271 240 P C -0.579 176.760 177.300 0.065 0.000 1.218 240 P CA -0.057 63.083 63.100 0.068 0.000 0.780 240 P CB 1.124 32.851 31.700 0.044 0.000 0.901 241 T N 0.956 115.534 114.554 0.041 0.000 2.749 241 T HA 0.156 4.506 4.350 -0.000 0.000 0.310 241 T C 1.011 175.722 174.700 0.017 0.000 1.496 241 T CA -0.520 61.594 62.100 0.022 0.000 1.006 241 T CB 0.972 69.855 68.868 0.023 0.000 1.457 241 T HN 0.155 nan 8.240 nan 0.000 0.497 242 N N 0.570 119.277 118.700 0.012 0.000 2.084 242 N HA -0.012 4.728 4.740 -0.000 0.000 0.190 242 N C 1.845 177.362 175.510 0.013 0.000 1.030 242 N CA 1.280 54.337 53.050 0.012 0.000 0.849 242 N CB -0.322 38.171 38.487 0.010 0.000 1.012 242 N HN 0.493 nan 8.380 nan 0.000 0.423 243 I N 0.907 121.485 120.570 0.013 0.000 2.060 243 I HA -0.237 3.933 4.170 -0.000 0.000 0.233 243 I C 0.042 176.169 176.117 0.016 0.000 1.054 243 I CA 0.447 61.756 61.300 0.014 0.000 1.318 243 I CB -0.792 37.217 38.000 0.015 0.000 1.054 243 I HN 0.089 nan 8.210 nan 0.000 0.395 244 N N 2.448 121.160 118.700 0.021 0.000 1.517 244 N HA -0.227 4.513 4.740 -0.000 0.000 0.397 244 N C -0.105 175.415 175.510 0.016 0.000 1.159 244 N CA 0.799 53.862 53.050 0.022 0.000 0.765 244 N CB -0.232 38.270 38.487 0.025 0.000 0.958 244 N HN 0.202 nan 8.380 nan 0.000 0.546 245 K N 1.919 122.328 120.400 0.015 0.000 2.453 245 K HA -0.107 4.213 4.320 -0.000 0.000 0.280 245 K C 0.177 176.784 176.600 0.011 0.000 1.045 245 K CA -0.098 56.196 56.287 0.012 0.000 1.059 245 K CB 0.334 32.841 32.500 0.011 0.000 0.901 245 K HN 0.316 nan 8.250 nan 0.000 0.475 246 Q N 0.000 119.806 119.800 0.009 0.000 2.315 246 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 246 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 246 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 246 Q HN 0.000 nan 8.270 nan 0.000 0.481