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 2xg0_1_D DATA FIRST_RESID 2 DATA SEQUENCE AVKKFKPYTP SRRFMTVADF SEITKTEPEK SLVKPLKKTG GRNNQGRITV DATA SEQUENCE RFRGGGHKRL YRIIDFKRWD KVGIPAKVAA IEYDPNRSAR IALLHYVDGE DATA SEQUENCE KRYIIAPDGL QVGQQVVAGP DAPIQVGNAL PLRFIPVGTV VHAVELEPKK DATA SEQUENCE GAKLARAAGT SAQIQGREGD YVILRLPSGE LRKVHGECYA TVGAVGNADH DATA SEQUENCE KNIVLGKAGR SRWLGRRPHV RGAAMNPVDH PHGGGEGRAP RGRPPASPWG DATA SEQUENCE WQTKGLKTRK RRKPSSRFII AR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.560 177.584 -0.040 0.000 1.274 2 A CA 0.000 52.016 52.037 -0.036 0.000 0.836 2 A CB 0.000 18.972 19.000 -0.047 0.000 0.831 3 V N 1.699 121.572 119.914 -0.068 0.000 2.997 3 V HA -0.073 4.047 4.120 0.000 0.000 0.430 3 V C -0.451 175.597 176.094 -0.078 0.000 0.681 3 V CA 0.215 62.474 62.300 -0.068 0.000 1.956 3 V CB -1.520 30.289 31.823 -0.024 0.000 2.448 3 V HN 0.777 nan 8.190 nan 0.000 0.486 4 K N 2.744 123.064 120.400 -0.133 0.000 2.489 4 K HA 0.330 4.650 4.320 0.000 0.000 0.278 4 K C 0.022 176.507 176.600 -0.192 0.000 1.000 4 K CA 0.107 56.269 56.287 -0.208 0.000 1.012 4 K CB 0.559 32.874 32.500 -0.308 0.000 0.903 4 K HN 0.459 nan 8.250 nan 0.000 0.485 5 K N 2.159 122.436 120.400 -0.205 0.000 2.258 5 K HA 0.539 4.859 4.320 0.000 0.000 0.236 5 K C -1.383 175.113 176.600 -0.172 0.000 1.008 5 K CA -0.602 55.663 56.287 -0.037 0.000 0.869 5 K CB 0.788 33.306 32.500 0.030 0.000 1.171 5 K HN 0.320 nan 8.250 nan 0.000 0.447 6 F N 0.682 120.670 119.950 0.062 0.000 2.563 6 F HA 0.482 5.009 4.527 0.000 0.000 0.316 6 F C 0.175 176.035 175.800 0.100 0.000 1.076 6 F CA -0.902 57.167 58.000 0.115 0.000 0.921 6 F CB 1.752 40.821 39.000 0.116 0.000 1.209 6 F HN 0.238 nan 8.300 nan 0.000 0.462 7 K N 2.180 122.803 120.400 0.370 0.000 2.295 7 K HA 0.217 4.537 4.320 0.000 0.000 0.270 7 K C -2.320 174.435 176.600 0.258 0.000 1.011 7 K CA -1.413 55.025 56.287 0.253 0.000 0.953 7 K CB 0.361 32.994 32.500 0.221 0.000 0.956 7 K HN 0.194 nan 8.250 nan 0.000 0.477 8 P HA -0.022 nan 4.420 nan 0.000 0.235 8 P C -0.559 176.757 177.300 0.026 0.000 1.720 8 P CA 0.188 63.261 63.100 -0.046 0.000 1.003 8 P CB -0.546 31.090 31.700 -0.108 0.000 1.968 9 Y N -0.512 119.781 120.300 -0.013 0.000 2.578 9 Y HA 0.176 4.726 4.550 0.000 0.000 0.297 9 Y C 0.633 176.518 175.900 -0.025 0.000 1.176 9 Y CA -0.300 57.795 58.100 -0.009 0.000 1.315 9 Y CB -1.086 37.384 38.460 0.018 0.000 1.031 9 Y HN 0.108 nan 8.280 nan 0.000 0.524 10 T N -2.985 111.447 114.554 -0.203 0.000 2.893 10 T HA 0.401 4.751 4.350 0.000 0.000 0.337 10 T C -3.300 171.259 174.700 -0.235 0.000 1.587 10 T CA -1.752 60.240 62.100 -0.180 0.000 1.066 10 T CB 2.700 71.447 68.868 -0.201 0.000 1.414 10 T HN -0.138 nan 8.240 nan 0.000 0.488 11 P HA 0.209 nan 4.420 nan 0.000 0.282 11 P C 0.876 178.057 177.300 -0.198 0.000 1.286 11 P CA 0.984 63.969 63.100 -0.192 0.000 0.777 11 P CB 0.407 32.037 31.700 -0.117 0.000 1.184 12 S N -2.626 112.985 115.700 -0.148 0.000 2.314 12 S HA -0.310 4.160 4.470 0.000 0.000 0.232 12 S C 1.609 176.101 174.600 -0.179 0.000 1.223 12 S CA 1.614 59.754 58.200 -0.099 0.000 1.673 12 S CB -2.065 61.068 63.200 -0.113 0.000 2.201 12 S HN 0.563 nan 8.310 nan 0.000 0.619 13 R N 2.367 122.688 120.500 -0.299 0.000 2.090 13 R HA 0.267 4.607 4.340 0.000 0.000 0.219 13 R C 2.389 178.503 176.300 -0.311 0.000 1.100 13 R CA 1.425 57.268 56.100 -0.429 0.000 0.991 13 R CB -0.517 29.385 30.300 -0.664 0.000 0.893 13 R HN 0.816 nan 8.270 nan 0.000 0.443 14 R N -0.949 119.345 120.500 -0.342 0.000 2.316 14 R HA -0.117 4.223 4.340 0.000 0.000 0.232 14 R C 0.973 177.092 176.300 -0.302 0.000 1.137 14 R CA 1.781 57.670 56.100 -0.352 0.000 1.012 14 R CB -0.429 29.533 30.300 -0.562 0.000 0.859 14 R HN 0.316 nan 8.270 nan 0.000 0.474 15 F N 0.877 120.796 119.950 -0.052 0.000 2.637 15 F HA 0.278 4.805 4.527 0.000 0.000 0.284 15 F C 1.209 177.001 175.800 -0.013 0.000 1.105 15 F CA -1.090 56.893 58.000 -0.028 0.000 1.356 15 F CB 0.286 39.257 39.000 -0.049 0.000 1.096 15 F HN -0.041 nan 8.300 nan 0.000 0.616 16 M N 1.785 121.456 119.600 0.117 0.000 2.245 16 M HA 0.276 4.756 4.480 0.000 0.000 0.344 16 M C -0.361 176.062 176.300 0.205 0.000 1.170 16 M CA 0.345 55.684 55.300 0.064 0.000 1.135 16 M CB 0.640 33.179 32.600 -0.102 0.000 1.574 16 M HN 0.054 nan 8.290 nan 0.000 0.452 17 T N 1.812 116.486 114.554 0.201 0.000 2.892 17 T HA 0.507 4.857 4.350 0.000 0.000 0.311 17 T C -0.595 174.234 174.700 0.215 0.000 1.033 17 T CA -0.872 61.373 62.100 0.242 0.000 0.991 17 T CB 1.212 70.156 68.868 0.126 0.000 0.981 17 T HN 0.738 nan 8.240 nan 0.000 0.457 18 V N 3.946 124.050 119.914 0.317 0.000 2.607 18 V HA 0.750 4.870 4.120 0.000 0.000 0.289 18 V C 0.903 176.985 176.094 -0.020 0.000 1.053 18 V CA -0.329 62.094 62.300 0.205 0.000 0.996 18 V CB 0.432 32.458 31.823 0.338 0.000 0.995 18 V HN 1.300 nan 8.190 nan 0.000 0.476 19 A N 4.703 127.458 122.820 -0.108 0.000 2.455 19 A HA 0.200 4.520 4.320 0.000 0.000 0.244 19 A C 0.176 177.364 177.584 -0.660 0.000 1.099 19 A CA 0.099 51.966 52.037 -0.284 0.000 0.786 19 A CB -0.004 18.912 19.000 -0.140 0.000 1.051 19 A HN 0.948 nan 8.150 nan 0.000 0.508 20 D N -0.204 119.919 120.400 -0.461 0.000 2.359 20 D HA 0.386 5.026 4.640 0.000 0.000 0.230 20 D C -0.844 175.268 176.300 -0.313 0.000 1.118 20 D CA -0.120 53.650 54.000 -0.383 0.000 0.844 20 D CB -0.057 40.649 40.800 -0.156 0.000 1.059 20 D HN 0.305 nan 8.370 nan 0.000 0.493 21 F N 2.333 122.312 119.950 0.048 0.000 2.894 21 F HA 0.091 4.618 4.527 0.000 0.000 0.310 21 F C 1.994 177.813 175.800 0.032 0.000 1.204 21 F CA -0.532 57.499 58.000 0.053 0.000 1.290 21 F CB 0.084 39.109 39.000 0.043 0.000 1.317 21 F HN 0.289 nan 8.300 nan 0.000 0.545 22 S N -1.381 114.396 115.700 0.130 0.000 2.406 22 S HA -0.091 4.379 4.470 0.000 0.000 0.224 22 S C 1.822 176.473 174.600 0.085 0.000 1.030 22 S CA 0.441 58.690 58.200 0.081 0.000 0.958 22 S CB -0.043 63.179 63.200 0.035 0.000 0.811 22 S HN 0.316 nan 8.310 nan 0.000 0.489 23 E N 2.088 122.345 120.200 0.095 0.000 2.028 23 E HA -0.086 4.264 4.350 0.000 0.000 0.191 23 E C 2.237 178.888 176.600 0.086 0.000 0.988 23 E CA 1.388 57.835 56.400 0.078 0.000 0.799 23 E CB -0.699 29.045 29.700 0.074 0.000 0.755 23 E HN 0.753 nan 8.360 nan 0.000 0.447 24 I N 0.710 121.356 120.570 0.127 0.000 2.300 24 I HA -0.193 3.977 4.170 0.000 0.000 0.252 24 I C 0.880 177.040 176.117 0.071 0.000 1.119 24 I CA 0.669 62.033 61.300 0.107 0.000 1.384 24 I CB -1.820 36.262 38.000 0.137 0.000 1.062 24 I HN -0.237 nan 8.210 nan 0.000 0.426 25 T N 2.459 117.057 114.554 0.074 0.000 2.770 25 T HA -0.067 4.283 4.350 0.000 0.000 0.287 25 T C 0.266 174.985 174.700 0.032 0.000 1.025 25 T CA 0.834 62.963 62.100 0.049 0.000 1.143 25 T CB -0.241 68.654 68.868 0.045 0.000 1.077 25 T HN 0.523 nan 8.240 nan 0.000 0.476 26 K N 0.820 121.233 120.400 0.022 0.000 6.536 26 K HA -0.059 4.261 4.320 0.000 0.000 0.703 26 K C 0.073 176.684 176.600 0.019 0.000 1.892 26 K CA 1.406 57.702 56.287 0.015 0.000 1.651 26 K CB -1.438 31.067 32.500 0.009 0.000 1.852 26 K HN 1.128 nan 8.250 nan 0.000 0.324 27 T N 1.099 115.663 114.554 0.018 0.000 2.842 27 T HA -0.038 4.312 4.350 0.000 0.000 0.475 27 T C 0.454 175.166 174.700 0.019 0.000 0.797 27 T CA 0.740 62.855 62.100 0.025 0.000 2.510 27 T CB -0.401 68.492 68.868 0.041 0.000 1.736 27 T HN 0.535 nan 8.240 nan 0.000 0.649 28 E N 2.759 122.960 120.200 0.002 0.000 2.079 28 E HA 0.228 4.578 4.350 0.000 0.000 0.191 28 E C -1.376 175.216 176.600 -0.013 0.000 0.961 28 E CA 0.529 56.914 56.400 -0.026 0.000 0.823 28 E CB -0.339 29.336 29.700 -0.042 0.000 0.789 28 E HN 0.639 nan 8.360 nan 0.000 0.459 29 P HA 0.105 nan 4.420 nan 0.000 0.275 29 P C -0.166 177.160 177.300 0.044 0.000 1.228 29 P CA 0.037 63.145 63.100 0.014 0.000 0.786 29 P CB 1.101 32.809 31.700 0.012 0.000 0.927 30 E N 1.161 121.394 120.200 0.055 0.000 2.376 30 E HA 0.132 4.482 4.350 0.000 0.000 0.254 30 E C -0.046 176.623 176.600 0.114 0.000 1.213 30 E CA -0.584 55.879 56.400 0.106 0.000 0.945 30 E CB 0.365 30.115 29.700 0.083 0.000 1.057 30 E HN 0.292 nan 8.360 nan 0.000 0.479 31 K N 0.914 121.422 120.400 0.179 0.000 2.127 31 K HA 0.019 4.339 4.320 0.000 0.000 0.261 31 K C 0.891 177.523 176.600 0.053 0.000 1.129 31 K CA 0.176 56.505 56.287 0.070 0.000 0.993 31 K CB -0.425 32.031 32.500 -0.072 0.000 1.410 31 K HN 0.377 nan 8.250 nan 0.000 0.380 32 S N 3.538 119.260 115.700 0.036 0.000 2.478 32 S HA -0.205 4.265 4.470 0.000 0.000 0.256 32 S C 1.266 175.875 174.600 0.015 0.000 1.003 32 S CA 1.735 59.950 58.200 0.026 0.000 0.976 32 S CB -0.252 62.957 63.200 0.014 0.000 0.751 32 S HN 0.739 nan 8.310 nan 0.000 0.513 33 L N 0.335 121.558 121.223 0.000 0.000 2.357 33 L HA 0.205 4.545 4.340 0.000 0.000 0.211 33 L C 1.559 178.428 176.870 -0.002 0.000 1.075 33 L CA 0.801 55.633 54.840 -0.013 0.000 0.830 33 L CB 0.142 42.177 42.059 -0.041 0.000 0.996 33 L HN 0.311 nan 8.230 nan 0.000 0.467 34 V N -2.853 117.069 119.914 0.013 0.000 3.578 34 V HA 0.088 4.208 4.120 0.000 0.000 0.290 34 V C 2.055 178.210 176.094 0.101 0.000 1.376 34 V CA 0.603 62.934 62.300 0.052 0.000 1.083 34 V CB -0.247 31.595 31.823 0.030 0.000 0.911 34 V HN 0.393 nan 8.190 nan 0.000 0.433 35 K N 2.008 122.463 120.400 0.092 0.000 2.078 35 K HA 0.125 4.445 4.320 0.000 0.000 0.203 35 K C -0.957 175.680 176.600 0.062 0.000 1.043 35 K CA 0.858 57.186 56.287 0.068 0.000 0.960 35 K CB -1.001 31.540 32.500 0.068 0.000 0.761 35 K HN 0.424 nan 8.250 nan 0.000 0.448 36 P HA -0.163 nan 4.420 nan 0.000 0.230 36 P C -0.582 176.753 177.300 0.059 0.000 1.383 36 P CA 0.886 64.014 63.100 0.046 0.000 0.832 36 P CB -0.563 31.155 31.700 0.030 0.000 1.603 37 L N -0.150 121.127 121.223 0.090 0.000 2.324 37 L HA 0.297 4.637 4.340 0.000 0.000 0.274 37 L C 0.798 177.738 176.870 0.116 0.000 1.012 37 L CA -0.914 53.997 54.840 0.117 0.000 0.859 37 L CB 1.107 43.297 42.059 0.219 0.000 1.224 37 L HN -0.151 nan 8.230 nan 0.000 0.429 38 K N 4.929 125.369 120.400 0.067 0.000 2.451 38 K HA 0.026 4.346 4.320 0.000 0.000 0.280 38 K C -0.392 176.236 176.600 0.045 0.000 1.020 38 K CA 0.078 56.397 56.287 0.053 0.000 1.008 38 K CB 0.598 33.115 32.500 0.029 0.000 0.917 38 K HN 0.431 nan 8.250 nan 0.000 0.478 39 K N 3.364 123.797 120.400 0.055 0.000 2.213 39 K HA 0.144 4.464 4.320 0.000 0.000 0.270 39 K C -1.074 175.531 176.600 0.007 0.000 1.002 39 K CA -0.513 55.786 56.287 0.020 0.000 0.868 39 K CB 1.110 33.653 32.500 0.071 0.000 1.093 39 K HN 0.508 nan 8.250 nan 0.000 0.454 40 T N 2.904 117.447 114.554 -0.020 0.000 2.738 40 T HA 0.171 4.521 4.350 0.000 0.000 0.294 40 T C 0.538 175.236 174.700 -0.004 0.000 0.914 40 T CA -0.631 61.463 62.100 -0.011 0.000 1.052 40 T CB 0.869 69.724 68.868 -0.021 0.000 0.897 40 T HN 0.703 nan 8.240 nan 0.000 0.522 41 G N 1.474 110.281 108.800 0.011 0.000 2.544 41 G HA2 0.510 4.470 3.960 0.000 0.000 0.242 41 G HA3 0.510 4.470 3.960 0.000 0.000 0.242 41 G C 0.231 175.138 174.900 0.011 0.000 1.247 41 G CA -0.388 44.724 45.100 0.020 0.000 0.840 41 G HN 1.066 nan 8.290 nan 0.000 0.578 42 G N 0.931 109.739 108.800 0.014 0.000 1.834 42 G HA2 0.379 4.339 3.960 0.000 0.000 0.247 42 G HA3 0.379 4.339 3.960 0.000 0.000 0.247 42 G C 0.117 175.022 174.900 0.009 0.000 1.691 42 G CA -0.424 44.681 45.100 0.008 0.000 0.922 42 G HN 0.893 nan 8.290 nan 0.000 0.682 43 R N 0.188 120.694 120.500 0.011 0.000 2.317 43 R HA 0.285 4.625 4.340 0.000 0.000 0.208 43 R C 0.501 176.800 176.300 -0.001 0.000 0.914 43 R CA 0.160 56.266 56.100 0.011 0.000 1.060 43 R CB -0.139 30.171 30.300 0.017 0.000 1.015 43 R HN 0.426 nan 8.270 nan 0.000 0.498 44 N N -0.265 118.431 118.700 -0.006 0.000 3.038 44 N HA 0.243 4.983 4.740 0.000 0.000 0.307 44 N C -0.539 174.963 175.510 -0.013 0.000 1.441 44 N CA -0.809 52.233 53.050 -0.013 0.000 0.772 44 N CB 0.338 38.817 38.487 -0.015 0.000 1.651 44 N HN 0.057 nan 8.380 nan 0.000 0.593 45 N N -0.231 118.459 118.700 -0.016 0.000 2.269 45 N HA 0.090 4.830 4.740 0.000 0.000 0.236 45 N C -0.445 175.056 175.510 -0.015 0.000 1.101 45 N CA 0.594 53.633 53.050 -0.017 0.000 1.155 45 N CB -0.447 38.027 38.487 -0.022 0.000 1.526 45 N HN 0.441 nan 8.380 nan 0.000 0.582 46 Q N 0.142 119.933 119.800 -0.015 0.000 2.706 46 Q HA 0.583 4.923 4.340 0.000 0.000 0.250 46 Q C 0.154 176.148 176.000 -0.011 0.000 1.120 46 Q CA 0.096 55.891 55.803 -0.013 0.000 0.972 46 Q CB 0.553 29.284 28.738 -0.013 0.000 1.173 46 Q HN 0.823 nan 8.270 nan 0.000 0.522 47 G N 0.590 109.384 108.800 -0.011 0.000 4.686 47 G HA2 -0.249 3.711 3.960 0.000 0.000 0.235 47 G HA3 -0.249 3.711 3.960 0.000 0.000 0.235 47 G C -0.149 174.745 174.900 -0.011 0.000 1.589 47 G CA -0.769 44.325 45.100 -0.009 0.000 1.172 47 G HN 0.369 nan 8.290 nan 0.000 0.660 48 R N 1.442 121.935 120.500 -0.011 0.000 2.698 48 R HA 0.357 4.697 4.340 0.000 0.000 0.266 48 R C 0.661 176.951 176.300 -0.017 0.000 1.026 48 R CA 0.044 56.137 56.100 -0.012 0.000 1.102 48 R CB -0.172 30.123 30.300 -0.009 0.000 0.978 48 R HN 0.966 nan 8.270 nan 0.000 0.436 49 I N 0.635 121.192 120.570 -0.021 0.000 2.325 49 I HA 0.093 4.263 4.170 0.000 0.000 0.291 49 I C 0.944 177.047 176.117 -0.024 0.000 1.019 49 I CA 0.002 61.285 61.300 -0.029 0.000 1.302 49 I CB 1.312 39.282 38.000 -0.050 0.000 1.401 49 I HN 0.732 nan 8.210 nan 0.000 0.485 50 T N 3.355 117.894 114.554 -0.025 0.000 3.054 50 T HA 0.317 4.667 4.350 0.000 0.000 0.255 50 T C 0.149 174.836 174.700 -0.023 0.000 1.035 50 T CA -0.171 61.911 62.100 -0.030 0.000 0.941 50 T CB -0.080 68.761 68.868 -0.044 0.000 1.026 50 T HN 0.327 nan 8.240 nan 0.000 0.533 51 V N 3.535 123.443 119.914 -0.010 0.000 2.509 51 V HA 0.406 4.526 4.120 0.000 0.000 0.289 51 V C -0.062 176.022 176.094 -0.017 0.000 1.026 51 V CA -1.350 60.962 62.300 0.019 0.000 0.872 51 V CB 1.493 33.336 31.823 0.033 0.000 1.017 51 V HN 0.480 nan 8.190 nan 0.000 0.436 52 R N 3.372 123.837 120.500 -0.059 0.000 2.738 52 R HA 0.355 4.695 4.340 0.000 0.000 0.268 52 R C 0.141 176.304 176.300 -0.229 0.000 1.062 52 R CA -0.251 55.610 56.100 -0.398 0.000 1.158 52 R CB 0.038 29.831 30.300 -0.846 0.000 1.046 52 R HN 0.579 nan 8.270 nan 0.000 0.493 53 F N -3.403 116.533 119.950 -0.022 0.000 3.006 53 F HA -0.227 4.300 4.527 0.000 0.000 0.289 53 F C 0.304 176.117 175.800 0.021 0.000 0.772 53 F CA 0.810 58.801 58.000 -0.015 0.000 1.162 53 F CB -1.490 37.475 39.000 -0.059 0.000 1.382 53 F HN 0.536 nan 8.300 nan 0.000 0.406 54 R N 0.766 121.334 120.500 0.114 0.000 2.486 54 R HA 0.812 5.152 4.340 0.000 0.000 0.286 54 R C 0.479 176.825 176.300 0.076 0.000 0.999 54 R CA 0.047 56.209 56.100 0.103 0.000 0.993 54 R CB 1.660 32.006 30.300 0.076 0.000 1.084 54 R HN 0.544 nan 8.270 nan 0.000 0.487 55 G N -0.073 108.777 108.800 0.084 0.000 2.339 55 G HA2 0.416 4.376 3.960 0.000 0.000 0.381 55 G HA3 0.416 4.376 3.960 0.000 0.000 0.381 55 G C -0.239 174.711 174.900 0.084 0.000 1.400 55 G CA 0.014 45.156 45.100 0.070 0.000 1.002 55 G HN 0.982 nan 8.290 nan 0.000 0.633 56 G N -1.014 107.830 108.800 0.073 0.000 2.697 56 G HA2 0.464 4.424 3.960 0.000 0.000 0.240 56 G HA3 0.464 4.424 3.960 0.000 0.000 0.240 56 G C 1.456 176.422 174.900 0.109 0.000 1.346 56 G CA 1.405 46.556 45.100 0.085 0.000 0.887 56 G HN 3.216 nan 8.290 nan 0.000 0.569 57 G N -2.037 106.848 108.800 0.142 0.000 3.039 57 G HA2 0.325 4.285 3.960 0.000 0.000 0.686 57 G HA3 0.325 4.285 3.960 0.000 0.000 0.686 57 G C -0.132 174.864 174.900 0.160 0.000 1.066 57 G CA 0.685 45.897 45.100 0.186 0.000 0.774 57 G HN 2.266 nan 8.290 nan 0.000 0.591 58 H N 1.127 120.255 119.070 0.096 0.000 3.119 58 H HA 0.189 4.745 4.556 0.000 0.000 0.334 58 H C 1.235 176.589 175.328 0.043 0.000 1.042 58 H CA 1.399 57.469 56.048 0.036 0.000 1.354 58 H CB 0.576 30.339 29.762 0.002 0.000 1.285 58 H HN 0.738 nan 8.280 nan 0.000 0.601 59 K N 2.778 123.152 120.400 -0.044 0.000 2.258 59 K HA 0.180 4.500 4.320 0.000 0.000 0.264 59 K C -0.613 176.143 176.600 0.260 0.000 1.007 59 K CA -0.429 55.906 56.287 0.079 0.000 0.941 59 K CB 0.457 32.929 32.500 -0.046 0.000 0.966 59 K HN 0.834 nan 8.250 nan 0.000 0.480 60 R N 2.478 123.071 120.500 0.155 0.000 2.561 60 R HA 0.300 4.640 4.340 0.000 0.000 0.266 60 R C -1.467 174.899 176.300 0.111 0.000 1.091 60 R CA -1.071 55.116 56.100 0.146 0.000 0.927 60 R CB 0.450 30.837 30.300 0.145 0.000 1.240 60 R HN 0.270 nan 8.270 nan 0.000 0.449 61 L N 2.731 124.011 121.223 0.094 0.000 2.375 61 L HA 0.343 4.683 4.340 0.000 0.000 0.271 61 L C -0.319 176.616 176.870 0.108 0.000 1.107 61 L CA -0.508 54.387 54.840 0.092 0.000 0.806 61 L CB 0.697 42.794 42.059 0.062 0.000 1.146 61 L HN 0.715 nan 8.230 nan 0.000 0.447 62 Y N 2.670 122.967 120.300 -0.005 0.000 2.350 62 Y HA 0.327 4.877 4.550 0.000 0.000 0.340 62 Y C 0.115 175.991 175.900 -0.040 0.000 1.006 62 Y CA -0.688 57.396 58.100 -0.028 0.000 1.166 62 Y CB 0.630 39.077 38.460 -0.023 0.000 1.168 62 Y HN 0.460 nan 8.280 nan 0.000 0.502 63 R N 6.774 126.846 120.500 -0.713 0.000 2.210 63 R HA 0.248 4.588 4.340 0.000 0.000 0.338 63 R C -0.579 175.152 176.300 -0.948 0.000 1.062 63 R CA -0.460 55.263 56.100 -0.627 0.000 0.902 63 R CB 0.252 30.140 30.300 -0.686 0.000 1.050 63 R HN 0.810 nan 8.270 nan 0.000 0.461 64 I N 5.402 125.699 120.570 -0.454 0.000 2.483 64 I HA 0.125 4.295 4.170 0.000 0.000 0.291 64 I C -0.110 175.888 176.117 -0.198 0.000 1.112 64 I CA -0.306 60.834 61.300 -0.266 0.000 1.350 64 I CB 0.094 38.117 38.000 0.039 0.000 1.419 64 I HN 0.511 nan 8.210 nan 0.000 0.523 65 I N 6.058 126.413 120.570 -0.359 0.000 2.498 65 I HA 0.428 4.598 4.170 0.000 0.000 0.301 65 I C -0.719 175.143 176.117 -0.426 0.000 0.984 65 I CA -0.462 60.629 61.300 -0.350 0.000 1.204 65 I CB 1.457 39.163 38.000 -0.489 0.000 1.362 65 I HN 0.595 nan 8.210 nan 0.000 0.471 66 D N 5.344 125.604 120.400 -0.233 0.000 2.352 66 D HA 0.212 4.852 4.640 0.000 0.000 0.245 66 D C -0.251 176.016 176.300 -0.055 0.000 1.224 66 D CA 0.088 53.990 54.000 -0.163 0.000 0.879 66 D CB -0.288 40.468 40.800 -0.073 0.000 1.057 66 D HN 0.491 nan 8.370 nan 0.000 0.491 67 F N 2.495 122.381 119.950 -0.105 0.000 2.639 67 F HA 0.212 4.739 4.527 0.000 0.000 0.302 67 F C 1.831 177.478 175.800 -0.256 0.000 1.097 67 F CA -0.453 57.484 58.000 -0.106 0.000 1.294 67 F CB 0.666 39.639 39.000 -0.044 0.000 1.027 67 F HN 0.262 nan 8.300 nan 0.000 0.550 68 K N -0.340 119.877 120.400 -0.305 0.000 2.273 68 K HA 0.158 4.478 4.320 0.000 0.000 0.206 68 K C 1.233 177.314 176.600 -0.865 0.000 1.072 68 K CA -0.139 55.545 56.287 -1.003 0.000 0.953 68 K CB 0.380 32.024 32.500 -1.427 0.000 1.043 68 K HN -0.099 nan 8.250 nan 0.000 0.477 69 R N -0.390 119.802 120.500 -0.513 0.000 1.706 69 R HA -0.225 4.115 4.340 0.000 0.000 0.091 69 R C 1.501 177.604 176.300 -0.327 0.000 0.932 69 R CA 2.284 58.223 56.100 -0.268 0.000 1.944 69 R CB -2.166 28.100 30.300 -0.056 0.000 0.506 69 R HN 0.518 nan 8.270 nan 0.000 0.707 70 W N 4.155 125.174 121.300 -0.467 0.000 2.389 70 W HA -0.086 4.574 4.660 0.000 0.000 0.267 70 W C 0.805 177.165 176.519 -0.265 0.000 1.219 70 W CA 1.234 58.221 57.345 -0.596 0.000 1.189 70 W CB -0.843 28.083 29.460 -0.889 0.000 1.129 70 W HN 0.338 nan 8.180 nan 0.000 0.581 71 D N 0.525 120.760 120.400 -0.276 0.000 2.400 71 D HA 0.029 4.669 4.640 0.000 0.000 0.243 71 D C 0.371 176.610 176.300 -0.102 0.000 1.184 71 D CA 0.170 54.125 54.000 -0.076 0.000 0.853 71 D CB -0.190 40.483 40.800 -0.213 0.000 0.944 71 D HN 0.212 nan 8.370 nan 0.000 0.501 72 K N -0.096 120.270 120.400 -0.057 0.000 3.066 72 K HA 0.126 4.446 4.320 0.000 0.000 0.168 72 K C -0.988 175.652 176.600 0.066 0.000 1.076 72 K CA -0.260 56.000 56.287 -0.046 0.000 1.082 72 K CB 0.634 33.044 32.500 -0.151 0.000 0.700 72 K HN -0.108 nan 8.250 nan 0.000 0.403 73 V N 0.709 120.672 119.914 0.082 0.000 2.644 73 V HA 0.165 4.285 4.120 0.000 0.000 0.305 73 V C 1.688 177.847 176.094 0.110 0.000 1.053 73 V CA 1.664 64.037 62.300 0.123 0.000 1.186 73 V CB 0.288 32.186 31.823 0.125 0.000 0.895 73 V HN 0.746 nan 8.190 nan 0.000 0.490 74 G N 4.346 113.219 108.800 0.121 0.000 4.039 74 G HA2 -0.291 3.669 3.960 0.000 0.000 0.220 74 G HA3 -0.291 3.669 3.960 0.000 0.000 0.220 74 G C 0.282 175.249 174.900 0.113 0.000 1.391 74 G CA 0.158 45.319 45.100 0.102 0.000 0.920 74 G HN 0.790 nan 8.290 nan 0.000 0.599 75 I N 5.010 125.655 120.570 0.126 0.000 2.845 75 I HA 0.154 4.324 4.170 0.000 0.000 0.290 75 I C -1.210 175.047 176.117 0.234 0.000 1.202 75 I CA -0.644 60.759 61.300 0.171 0.000 1.406 75 I CB 0.178 38.285 38.000 0.179 0.000 1.383 75 I HN 0.227 nan 8.210 nan 0.000 0.549 76 P HA 0.515 nan 4.420 nan 0.000 0.281 76 P C -1.099 176.139 177.300 -0.103 0.000 1.264 76 P CA -0.463 62.656 63.100 0.032 0.000 0.824 76 P CB 2.062 33.773 31.700 0.019 0.000 1.092 77 A N 0.779 123.408 122.820 -0.318 0.000 2.539 77 A HA 0.569 4.889 4.320 0.000 0.000 0.296 77 A C -0.938 176.477 177.584 -0.282 0.000 1.073 77 A CA -0.786 50.941 52.037 -0.516 0.000 0.700 77 A CB 1.469 19.603 19.000 -1.444 0.000 1.296 77 A HN 0.520 nan 8.150 nan 0.000 0.405 78 K N 1.993 122.278 120.400 -0.191 0.000 2.281 78 K HA 0.473 4.793 4.320 0.000 0.000 0.272 78 K C -0.900 175.601 176.600 -0.164 0.000 1.048 78 K CA -0.438 55.772 56.287 -0.128 0.000 0.898 78 K CB 0.967 33.427 32.500 -0.066 0.000 1.128 78 K HN 0.449 nan 8.250 nan 0.000 0.460 79 V N 5.134 124.963 119.914 -0.141 0.000 2.500 79 V HA -0.116 4.004 4.120 0.000 0.000 0.267 79 V C 1.377 177.366 176.094 -0.176 0.000 0.977 79 V CA 0.844 63.064 62.300 -0.133 0.000 1.151 79 V CB -0.298 31.480 31.823 -0.075 0.000 1.013 79 V HN 0.947 nan 8.190 nan 0.000 0.467 80 A N 4.189 126.824 122.820 -0.307 0.000 2.067 80 A HA 0.594 4.914 4.320 0.000 0.000 0.217 80 A C 1.061 178.515 177.584 -0.217 0.000 1.156 80 A CA 1.067 52.860 52.037 -0.406 0.000 0.683 80 A CB 0.070 18.437 19.000 -1.056 0.000 0.808 80 A HN 1.510 nan 8.150 nan 0.000 0.455 81 A N -1.728 121.012 122.820 -0.133 0.000 2.549 81 A HA 0.523 4.843 4.320 0.000 0.000 0.297 81 A C -1.344 176.244 177.584 0.006 0.000 0.983 81 A CA -0.592 51.416 52.037 -0.048 0.000 0.654 81 A CB -0.074 18.906 19.000 -0.034 0.000 1.319 81 A HN 0.259 nan 8.150 nan 0.000 0.428 82 I N 1.568 122.153 120.570 0.024 0.000 2.404 82 I HA 0.483 4.653 4.170 0.000 0.000 0.293 82 I C 0.173 176.322 176.117 0.053 0.000 0.992 82 I CA -0.262 61.064 61.300 0.042 0.000 1.149 82 I CB 1.833 39.853 38.000 0.033 0.000 1.315 82 I HN 0.892 nan 8.210 nan 0.000 0.446 83 E N 5.148 125.380 120.200 0.054 0.000 2.431 83 E HA 0.351 4.701 4.350 0.000 0.000 0.268 83 E C -1.515 175.097 176.600 0.019 0.000 0.953 83 E CA -0.909 55.522 56.400 0.052 0.000 0.810 83 E CB 1.766 31.510 29.700 0.073 0.000 1.369 83 E HN 0.396 nan 8.360 nan 0.000 0.440 84 Y N 1.051 121.284 120.300 -0.112 0.000 2.319 84 Y HA 0.286 4.836 4.550 0.000 0.000 0.328 84 Y C -0.928 174.866 175.900 -0.177 0.000 1.133 84 Y CA 0.149 58.157 58.100 -0.154 0.000 1.265 84 Y CB 1.176 39.499 38.460 -0.228 0.000 1.218 84 Y HN 0.552 nan 8.280 nan 0.000 0.508 85 D N 8.259 128.288 120.400 -0.618 0.000 2.402 85 D HA 0.286 4.926 4.640 0.000 0.000 0.252 85 D C -2.143 173.836 176.300 -0.535 0.000 1.294 85 D CA -2.274 51.450 54.000 -0.460 0.000 0.948 85 D CB 1.751 42.305 40.800 -0.410 0.000 1.202 85 D HN 0.287 nan 8.370 nan 0.000 0.561 86 P HA -0.107 nan 4.420 nan 0.000 0.220 86 P C 0.412 177.664 177.300 -0.081 0.000 1.148 86 P CA 0.625 63.625 63.100 -0.167 0.000 0.803 86 P CB 0.351 32.090 31.700 0.064 0.000 0.782 87 N N 0.646 119.306 118.700 -0.067 0.000 2.571 87 N HA -0.041 4.699 4.740 0.000 0.000 0.189 87 N C 0.939 176.449 175.510 -0.000 0.000 1.154 87 N CA 0.534 53.597 53.050 0.022 0.000 0.907 87 N CB -0.074 38.486 38.487 0.122 0.000 0.977 87 N HN 0.496 nan 8.380 nan 0.000 0.449 88 R N -1.845 118.605 120.500 -0.084 0.000 2.692 88 R HA 0.329 4.669 4.340 0.000 0.000 0.269 88 R C 0.398 176.605 176.300 -0.155 0.000 1.030 88 R CA -0.631 55.424 56.100 -0.075 0.000 0.882 88 R CB 0.400 30.667 30.300 -0.054 0.000 1.250 88 R HN -0.127 nan 8.270 nan 0.000 0.465 89 S N 0.025 115.633 115.700 -0.153 0.000 2.428 89 S HA 0.040 4.510 4.470 0.000 0.000 0.230 89 S C 1.179 175.567 174.600 -0.354 0.000 1.014 89 S CA 0.387 58.389 58.200 -0.332 0.000 0.957 89 S CB -0.172 62.832 63.200 -0.326 0.000 0.784 89 S HN 0.734 nan 8.310 nan 0.000 0.499 90 A N 2.207 124.898 122.820 -0.215 0.000 2.280 90 A HA 0.617 4.937 4.320 0.000 0.000 0.268 90 A C 0.573 178.046 177.584 -0.185 0.000 1.111 90 A CA -0.650 51.283 52.037 -0.173 0.000 0.814 90 A CB 0.428 19.360 19.000 -0.113 0.000 1.093 90 A HN 0.350 nan 8.150 nan 0.000 0.498 91 R N -0.419 120.002 120.500 -0.132 0.000 2.758 91 R HA 0.538 4.878 4.340 0.000 0.000 0.265 91 R C -0.545 175.690 176.300 -0.108 0.000 1.016 91 R CA -0.611 55.415 56.100 -0.124 0.000 1.040 91 R CB 1.458 31.734 30.300 -0.039 0.000 1.152 91 R HN 0.763 nan 8.270 nan 0.000 0.503 92 I N -2.008 118.490 120.570 -0.120 0.000 2.957 92 I HA 0.698 4.868 4.170 0.000 0.000 0.310 92 I C -0.999 175.131 176.117 0.022 0.000 1.063 92 I CA -1.233 60.015 61.300 -0.087 0.000 1.033 92 I CB 1.646 39.499 38.000 -0.244 0.000 1.230 92 I HN 0.577 nan 8.210 nan 0.000 0.447 93 A N 5.551 128.432 122.820 0.102 0.000 2.303 93 A HA 0.609 4.929 4.320 0.000 0.000 0.320 93 A C -0.754 176.965 177.584 0.224 0.000 1.192 93 A CA -0.653 51.460 52.037 0.127 0.000 0.821 93 A CB 0.916 19.954 19.000 0.064 0.000 1.188 93 A HN 0.869 nan 8.150 nan 0.000 0.492 94 L N 4.617 125.934 121.223 0.157 0.000 2.268 94 L HA 0.493 4.833 4.340 0.000 0.000 0.289 94 L C -1.335 175.470 176.870 -0.107 0.000 1.064 94 L CA -0.855 53.956 54.840 -0.049 0.000 0.824 94 L CB 0.377 42.375 42.059 -0.102 0.000 1.202 94 L HN 0.698 nan 8.230 nan 0.000 0.433 95 L N 2.396 123.578 121.223 -0.069 0.000 2.322 95 L HA 0.517 4.857 4.340 0.000 0.000 0.281 95 L C -0.462 176.428 176.870 0.034 0.000 1.014 95 L CA -0.592 54.184 54.840 -0.107 0.000 0.815 95 L CB 1.072 43.049 42.059 -0.137 0.000 1.247 95 L HN 0.302 nan 8.230 nan 0.000 0.421 96 H N 2.627 121.636 119.070 -0.102 0.000 2.668 96 H HA 0.392 4.948 4.556 0.000 0.000 0.303 96 H C -0.739 174.544 175.328 -0.074 0.000 1.074 96 H CA -0.463 55.559 56.048 -0.044 0.000 1.406 96 H CB 0.240 29.979 29.762 -0.038 0.000 1.442 96 H HN 0.559 nan 8.280 nan 0.000 0.482 97 Y N 1.001 121.342 120.300 0.068 0.000 2.295 97 Y HA -0.013 4.537 4.550 0.000 0.000 0.331 97 Y C 1.960 177.873 175.900 0.022 0.000 1.311 97 Y CA -0.417 57.702 58.100 0.030 0.000 1.430 97 Y CB 0.747 39.208 38.460 0.002 0.000 1.339 97 Y HN 0.414 nan 8.280 nan 0.000 0.552 98 V N -1.917 118.101 119.914 0.173 0.000 2.594 98 V HA -0.199 3.921 4.120 0.000 0.000 0.253 98 V C 1.051 177.193 176.094 0.080 0.000 1.069 98 V CA 1.976 64.335 62.300 0.098 0.000 1.082 98 V CB -0.431 31.440 31.823 0.079 0.000 0.680 98 V HN 0.727 nan 8.190 nan 0.000 0.469 99 D N 1.574 122.034 120.400 0.099 0.000 2.219 99 D HA 0.121 4.761 4.640 0.000 0.000 0.205 99 D C 1.950 178.260 176.300 0.016 0.000 0.970 99 D CA 1.709 55.734 54.000 0.041 0.000 0.851 99 D CB -0.248 40.560 40.800 0.013 0.000 0.943 99 D HN 0.790 nan 8.370 nan 0.000 0.488 100 G N 0.281 109.100 108.800 0.030 0.000 2.179 100 G HA2 -0.244 3.716 3.960 0.000 0.000 0.220 100 G HA3 -0.244 3.716 3.960 0.000 0.000 0.220 100 G C 0.070 174.947 174.900 -0.038 0.000 0.990 100 G CA -0.161 44.923 45.100 -0.027 0.000 0.646 100 G HN 0.325 nan 8.290 nan 0.000 0.517 101 E N 1.392 121.590 120.200 -0.003 0.000 2.180 101 E HA 0.332 4.682 4.350 0.000 0.000 0.283 101 E C 0.209 176.829 176.600 0.033 0.000 1.061 101 E CA -0.143 56.227 56.400 -0.050 0.000 0.861 101 E CB 0.329 29.942 29.700 -0.145 0.000 1.056 101 E HN 0.395 nan 8.360 nan 0.000 0.407 102 K N 3.890 124.283 120.400 -0.011 0.000 2.118 102 K HA 0.466 4.786 4.320 0.000 0.000 0.267 102 K C 0.116 176.713 176.600 -0.004 0.000 0.991 102 K CA -0.649 55.662 56.287 0.040 0.000 0.916 102 K CB 1.353 33.814 32.500 -0.065 0.000 1.041 102 K HN 0.333 nan 8.250 nan 0.000 0.455 103 R N 1.155 121.677 120.500 0.038 0.000 2.795 103 R HA 0.348 4.688 4.340 0.000 0.000 0.268 103 R C -1.216 175.037 176.300 -0.078 0.000 1.041 103 R CA -0.864 55.233 56.100 -0.006 0.000 0.927 103 R CB 1.070 31.445 30.300 0.125 0.000 1.235 103 R HN 0.588 nan 8.270 nan 0.000 0.463 104 Y N 0.334 120.629 120.300 -0.008 0.000 2.364 104 Y HA 0.500 5.050 4.550 0.000 0.000 0.340 104 Y C -0.257 175.616 175.900 -0.044 0.000 0.975 104 Y CA -1.106 56.966 58.100 -0.045 0.000 1.089 104 Y CB 2.096 40.486 38.460 -0.117 0.000 1.192 104 Y HN 0.390 nan 8.280 nan 0.000 0.454 105 I N 5.363 126.057 120.570 0.206 0.000 2.608 105 I HA 0.388 4.558 4.170 0.000 0.000 0.295 105 I C -0.775 175.412 176.117 0.117 0.000 1.049 105 I CA -1.221 60.166 61.300 0.144 0.000 1.063 105 I CB 1.582 39.667 38.000 0.141 0.000 1.248 105 I HN 0.580 nan 8.210 nan 0.000 0.424 106 I N 7.744 128.401 120.570 0.145 0.000 2.574 106 I HA 0.356 4.526 4.170 0.000 0.000 0.291 106 I C 0.303 176.459 176.117 0.065 0.000 1.131 106 I CA -0.266 61.091 61.300 0.095 0.000 1.352 106 I CB 0.130 38.243 38.000 0.188 0.000 1.431 106 I HN 0.828 nan 8.210 nan 0.000 0.543 107 A N 9.989 132.821 122.820 0.020 0.000 2.561 107 A HA 0.248 4.568 4.320 0.000 0.000 0.251 107 A C -2.200 175.358 177.584 -0.043 0.000 1.062 107 A CA -0.693 51.351 52.037 0.011 0.000 0.761 107 A CB -0.705 18.297 19.000 0.002 0.000 0.986 107 A HN 0.713 nan 8.150 nan 0.000 0.510 108 P HA 0.201 nan 4.420 nan 0.000 0.279 108 P C -0.775 176.511 177.300 -0.023 0.000 1.276 108 P CA -0.564 62.494 63.100 -0.070 0.000 0.801 108 P CB 0.711 32.503 31.700 0.152 0.000 1.127 109 D N -1.065 119.323 120.400 -0.021 0.000 2.343 109 D HA 0.339 4.979 4.640 0.000 0.000 0.255 109 D C 1.354 177.667 176.300 0.023 0.000 1.187 109 D CA 1.241 55.242 54.000 0.001 0.000 0.875 109 D CB -0.298 40.503 40.800 0.001 0.000 1.136 109 D HN 0.683 nan 8.370 nan 0.000 0.469 110 G N 3.937 112.748 108.800 0.020 0.000 2.313 110 G HA2 -0.222 3.738 3.960 0.000 0.000 0.215 110 G HA3 -0.222 3.738 3.960 0.000 0.000 0.215 110 G C 0.302 175.216 174.900 0.022 0.000 1.023 110 G CA -0.075 45.038 45.100 0.023 0.000 0.626 110 G HN 0.562 nan 8.290 nan 0.000 0.503 111 L N 2.328 123.568 121.223 0.028 0.000 2.700 111 L HA 0.259 4.599 4.340 0.000 0.000 0.276 111 L C 0.399 177.277 176.870 0.014 0.000 1.200 111 L CA 1.401 56.255 54.840 0.025 0.000 0.951 111 L CB -0.134 41.945 42.059 0.033 0.000 1.226 111 L HN 0.571 nan 8.230 nan 0.000 0.489 112 Q N 2.918 122.722 119.800 0.007 0.000 2.348 112 Q HA 0.469 4.809 4.340 0.000 0.000 0.271 112 Q C -0.290 175.704 176.000 -0.011 0.000 1.067 112 Q CA -1.024 54.779 55.803 0.001 0.000 0.839 112 Q CB 2.509 31.248 28.738 0.003 0.000 1.354 112 Q HN 0.496 nan 8.270 nan 0.000 0.447 113 V N 0.586 120.492 119.914 -0.014 0.000 3.524 113 V HA 0.022 4.142 4.120 0.000 0.000 0.303 113 V C 1.546 177.620 176.094 -0.033 0.000 1.130 113 V CA 1.357 63.639 62.300 -0.030 0.000 1.225 113 V CB -0.200 31.606 31.823 -0.028 0.000 1.056 113 V HN 1.164 nan 8.190 nan 0.000 0.495 114 G N 0.082 108.853 108.800 -0.048 0.000 2.412 114 G HA2 -0.374 3.586 3.960 0.000 0.000 0.252 114 G HA3 -0.374 3.586 3.960 0.000 0.000 0.252 114 G C 0.558 175.435 174.900 -0.038 0.000 1.038 114 G CA 0.916 45.992 45.100 -0.040 0.000 0.628 114 G HN 0.998 nan 8.290 nan 0.000 0.531 115 Q N 0.637 120.416 119.800 -0.034 0.000 2.540 115 Q HA 0.350 4.690 4.340 0.000 0.000 0.256 115 Q C 0.202 176.175 176.000 -0.044 0.000 1.084 115 Q CA 0.517 56.302 55.803 -0.029 0.000 0.956 115 Q CB 0.237 28.963 28.738 -0.020 0.000 1.303 115 Q HN 0.560 nan 8.270 nan 0.000 0.509 116 Q N 1.817 121.594 119.800 -0.038 0.000 2.347 116 Q HA 0.534 4.874 4.340 0.000 0.000 0.271 116 Q C -1.555 174.417 176.000 -0.047 0.000 1.064 116 Q CA -0.657 55.114 55.803 -0.054 0.000 0.800 116 Q CB 1.989 30.703 28.738 -0.040 0.000 1.304 116 Q HN 0.561 nan 8.270 nan 0.000 0.438 117 V N 0.636 120.505 119.914 -0.075 0.000 3.156 117 V HA 0.975 5.095 4.120 0.000 0.000 0.311 117 V C -1.145 174.919 176.094 -0.051 0.000 1.208 117 V CA -0.543 61.729 62.300 -0.047 0.000 1.063 117 V CB 1.803 33.606 31.823 -0.035 0.000 1.098 117 V HN 0.642 nan 8.190 nan 0.000 0.452 118 V N -0.593 119.326 119.914 0.009 0.000 3.279 118 V HA 0.866 4.986 4.120 0.000 0.000 0.281 118 V C -0.952 175.208 176.094 0.110 0.000 1.601 118 V CA 0.182 62.518 62.300 0.060 0.000 1.044 118 V CB 1.923 33.784 31.823 0.063 0.000 1.205 118 V HN 2.210 nan 8.190 nan 0.000 0.464 119 A N 2.028 124.948 122.820 0.166 0.000 2.401 119 A HA 1.086 5.406 4.320 0.000 0.000 0.310 119 A C 0.002 177.741 177.584 0.259 0.000 1.075 119 A CA 0.000 52.176 52.037 0.232 0.000 0.746 119 A CB 1.777 20.953 19.000 0.294 0.000 1.277 119 A HN 2.652 nan 8.150 nan 0.000 0.425 120 G N 0.623 109.595 108.800 0.287 0.000 2.345 120 G HA2 0.375 4.335 3.960 0.000 0.000 0.310 120 G HA3 0.375 4.335 3.960 0.000 0.000 0.310 120 G C -2.789 172.132 174.900 0.035 0.000 1.476 120 G CA -0.077 45.160 45.100 0.227 0.000 0.978 120 G HN 0.357 nan 8.290 nan 0.000 0.656 121 P HA -0.102 nan 4.420 nan 0.000 0.217 121 P C 1.403 178.814 177.300 0.186 0.000 1.151 121 P CA 2.090 65.108 63.100 -0.138 0.000 0.849 121 P CB -0.025 31.666 31.700 -0.014 0.000 0.787 122 D N 0.657 121.143 120.400 0.143 0.000 2.120 122 D HA -0.077 4.563 4.640 0.000 0.000 0.216 122 D C 0.443 176.809 176.300 0.109 0.000 0.999 122 D CA 0.729 54.806 54.000 0.128 0.000 0.903 122 D CB -1.508 39.350 40.800 0.098 0.000 1.104 122 D HN 0.188 nan 8.370 nan 0.000 0.466 123 A N 0.770 123.642 122.820 0.087 0.000 1.681 123 A HA -0.077 4.243 4.320 0.000 0.000 0.344 123 A C -1.985 175.636 177.584 0.061 0.000 0.908 123 A CA 0.292 52.371 52.037 0.071 0.000 1.576 123 A CB -1.166 17.875 19.000 0.069 0.000 0.621 123 A HN 0.479 nan 8.150 nan 0.000 0.183 124 P HA 0.190 nan 4.420 nan 0.000 0.267 124 P C -0.061 177.261 177.300 0.036 0.000 1.209 124 P CA 0.160 63.283 63.100 0.039 0.000 0.763 124 P CB 0.438 32.157 31.700 0.031 0.000 0.816 125 I N 4.871 125.462 120.570 0.035 0.000 2.471 125 I HA -0.053 4.117 4.170 0.000 0.000 0.294 125 I C 0.111 176.244 176.117 0.026 0.000 1.123 125 I CA 0.836 62.154 61.300 0.030 0.000 1.336 125 I CB -0.545 37.472 38.000 0.030 0.000 1.430 125 I HN 0.473 nan 8.210 nan 0.000 0.533 126 Q N 3.985 123.801 119.800 0.026 0.000 2.598 126 Q HA 0.227 4.567 4.340 0.000 0.000 0.237 126 Q C -0.851 175.168 176.000 0.032 0.000 0.914 126 Q CA -0.823 54.996 55.803 0.027 0.000 1.065 126 Q CB 0.536 29.288 28.738 0.024 0.000 1.586 126 Q HN 0.122 nan 8.270 nan 0.000 0.484 127 V N 2.432 122.371 119.914 0.041 0.000 3.260 127 V HA -0.020 4.100 4.120 0.000 0.000 0.271 127 V C 1.635 177.765 176.094 0.059 0.000 1.548 127 V CA 2.321 64.657 62.300 0.060 0.000 1.514 127 V CB -0.915 30.945 31.823 0.063 0.000 0.806 127 V HN 1.539 nan 8.190 nan 0.000 0.400 128 G N 3.057 111.903 108.800 0.077 0.000 2.195 128 G HA2 -0.197 3.763 3.960 0.000 0.000 0.224 128 G HA3 -0.197 3.763 3.960 0.000 0.000 0.224 128 G C 0.015 174.945 174.900 0.050 0.000 0.990 128 G CA 0.118 45.260 45.100 0.071 0.000 0.639 128 G HN 0.724 nan 8.290 nan 0.000 0.514 129 N N 0.646 119.369 118.700 0.038 0.000 2.404 129 N HA 0.775 5.515 4.740 0.000 0.000 0.297 129 N C -0.118 175.414 175.510 0.037 0.000 1.163 129 N CA 0.457 53.535 53.050 0.046 0.000 0.864 129 N CB 2.014 40.526 38.487 0.042 0.000 1.247 129 N HN 0.803 nan 8.380 nan 0.000 0.510 130 A N 0.682 123.552 122.820 0.083 0.000 2.515 130 A HA 0.902 5.222 4.320 0.000 0.000 0.296 130 A C -1.043 176.563 177.584 0.037 0.000 1.094 130 A CA -0.593 51.495 52.037 0.086 0.000 0.718 130 A CB 1.200 20.325 19.000 0.208 0.000 1.307 130 A HN 0.663 nan 8.150 nan 0.000 0.408 131 L N -3.135 117.922 121.223 -0.276 0.000 2.947 131 L HA 0.624 4.964 4.340 0.000 0.000 0.267 131 L C -3.159 173.139 176.870 -0.953 0.000 1.004 131 L CA -2.152 52.203 54.840 -0.808 0.000 0.937 131 L CB 1.154 42.994 42.059 -0.365 0.000 1.496 131 L HN 0.333 nan 8.230 nan 0.000 0.409 132 P HA 0.117 nan 4.420 nan 0.000 0.266 132 P C 0.762 177.901 177.300 -0.269 0.000 1.186 132 P CA 0.117 62.834 63.100 -0.639 0.000 0.767 132 P CB 0.564 31.856 31.700 -0.679 0.000 0.820 133 L N 2.891 124.054 121.223 -0.099 0.000 2.046 133 L HA -0.198 4.142 4.340 0.000 0.000 0.208 133 L C 2.419 179.334 176.870 0.075 0.000 1.077 133 L CA 1.575 56.414 54.840 -0.003 0.000 0.747 133 L CB -0.761 41.315 42.059 0.029 0.000 0.896 133 L HN 0.471 nan 8.230 nan 0.000 0.432 134 R N -0.465 120.105 120.500 0.117 0.000 2.417 134 R HA -0.182 4.158 4.340 0.000 0.000 0.220 134 R C 0.876 177.370 176.300 0.325 0.000 1.128 134 R CA 1.345 57.559 56.100 0.190 0.000 1.048 134 R CB -0.531 29.884 30.300 0.192 0.000 0.835 134 R HN 0.233 nan 8.270 nan 0.000 0.483 135 F N 0.821 120.723 119.950 -0.080 0.000 2.654 135 F HA 0.454 4.981 4.527 0.000 0.000 0.303 135 F C 0.319 176.085 175.800 -0.058 0.000 1.099 135 F CA -1.236 56.722 58.000 -0.070 0.000 1.270 135 F CB 0.515 39.462 39.000 -0.088 0.000 1.024 135 F HN -0.115 nan 8.300 nan 0.000 0.548 136 I N 1.391 122.030 120.570 0.115 0.000 2.433 136 I HA 0.331 4.501 4.170 0.000 0.000 0.292 136 I C -2.354 173.780 176.117 0.028 0.000 1.001 136 I CA -2.314 59.020 61.300 0.056 0.000 1.119 136 I CB 1.667 39.687 38.000 0.033 0.000 1.289 136 I HN -0.251 nan 8.210 nan 0.000 0.438 137 P HA -0.030 nan 4.420 nan 0.000 0.261 137 P C -0.120 177.186 177.300 0.010 0.000 1.183 137 P CA -0.163 62.940 63.100 0.006 0.000 0.761 137 P CB 0.232 31.935 31.700 0.005 0.000 0.785 138 V N 1.521 121.439 119.914 0.007 0.000 3.061 138 V HA 0.261 4.381 4.120 0.000 0.000 0.306 138 V C 1.386 177.487 176.094 0.011 0.000 1.118 138 V CA 0.673 62.979 62.300 0.010 0.000 1.231 138 V CB -0.631 31.196 31.823 0.007 0.000 0.956 138 V HN 0.976 nan 8.190 nan 0.000 0.499 139 G N 2.334 111.143 108.800 0.015 0.000 2.157 139 G HA2 -0.195 3.765 3.960 0.000 0.000 0.248 139 G HA3 -0.195 3.765 3.960 0.000 0.000 0.248 139 G C 0.175 175.086 174.900 0.018 0.000 0.979 139 G CA 0.137 45.246 45.100 0.015 0.000 0.650 139 G HN 1.406 nan 8.290 nan 0.000 0.529 140 T N 0.790 115.356 114.554 0.020 0.000 2.882 140 T HA 0.541 4.891 4.350 0.000 0.000 0.287 140 T C 0.574 175.291 174.700 0.029 0.000 0.992 140 T CA 0.166 62.280 62.100 0.023 0.000 1.076 140 T CB 2.246 71.127 68.868 0.021 0.000 0.961 140 T HN 1.297 nan 8.240 nan 0.000 0.490 141 V N 1.787 121.722 119.914 0.036 0.000 2.368 141 V HA 0.722 4.842 4.120 0.000 0.000 0.266 141 V C 0.060 176.190 176.094 0.059 0.000 1.045 141 V CA -0.668 61.660 62.300 0.048 0.000 0.899 141 V CB 0.506 32.360 31.823 0.052 0.000 1.006 141 V HN 0.645 nan 8.190 nan 0.000 0.470 142 V N 6.187 126.133 119.914 0.053 0.000 2.960 142 V HA 0.756 4.876 4.120 0.000 0.000 0.315 142 V C -0.339 175.801 176.094 0.075 0.000 1.087 142 V CA -0.331 61.985 62.300 0.026 0.000 0.982 142 V CB 2.095 33.908 31.823 -0.017 0.000 1.039 142 V HN 1.222 nan 8.190 nan 0.000 0.437 143 H N 2.832 121.919 119.070 0.029 0.000 2.949 143 H HA 0.699 5.255 4.556 0.000 0.000 0.310 143 H C 0.164 175.501 175.328 0.016 0.000 1.405 143 H CA -0.439 55.621 56.048 0.019 0.000 1.253 143 H CB 1.635 31.408 29.762 0.019 0.000 1.932 143 H HN 1.619 nan 8.280 nan 0.000 0.602 144 A N 0.443 123.377 122.820 0.191 0.000 2.560 144 A HA -0.133 4.187 4.320 0.000 0.000 0.299 144 A C -0.155 177.419 177.584 -0.017 0.000 1.484 144 A CA 0.776 52.843 52.037 0.050 0.000 0.749 144 A CB -2.555 16.527 19.000 0.136 0.000 1.072 144 A HN 0.458 nan 8.150 nan 0.000 0.426 145 V N 0.922 120.834 119.914 -0.003 0.000 2.607 145 V HA 0.246 4.366 4.120 0.000 0.000 0.289 145 V C 0.984 177.098 176.094 0.032 0.000 1.053 145 V CA -0.366 61.949 62.300 0.025 0.000 0.996 145 V CB 1.423 33.266 31.823 0.033 0.000 0.995 145 V HN 0.672 nan 8.190 nan 0.000 0.476 146 E N 1.749 122.005 120.200 0.094 0.000 2.374 146 E HA 0.197 4.547 4.350 0.000 0.000 0.260 146 E C 0.411 177.063 176.600 0.087 0.000 1.101 146 E CA -0.345 56.124 56.400 0.116 0.000 0.907 146 E CB 1.275 31.103 29.700 0.214 0.000 1.014 146 E HN 0.548 nan 8.360 nan 0.000 0.427 147 L N 1.224 122.485 121.223 0.063 0.000 2.470 147 L HA 0.194 4.534 4.340 0.000 0.000 0.219 147 L C -0.011 176.887 176.870 0.046 0.000 1.071 147 L CA 0.799 55.664 54.840 0.042 0.000 0.850 147 L CB 0.611 42.671 42.059 0.003 0.000 1.040 147 L HN 0.446 nan 8.230 nan 0.000 0.475 148 E N 0.297 120.524 120.200 0.044 0.000 2.340 148 E HA 0.316 4.666 4.350 0.000 0.000 0.273 148 E C -2.554 174.052 176.600 0.009 0.000 0.891 148 E CA -2.423 53.984 56.400 0.012 0.000 0.757 148 E CB 1.834 31.510 29.700 -0.039 0.000 1.231 148 E HN -0.164 nan 8.360 nan 0.000 0.439 149 P HA -0.104 nan 4.420 nan 0.000 0.260 149 P C -0.578 176.611 177.300 -0.185 0.000 1.185 149 P CA 0.351 63.382 63.100 -0.116 0.000 0.763 149 P CB 0.389 31.959 31.700 -0.216 0.000 0.776 150 K N 1.676 121.886 120.400 -0.317 0.000 3.391 150 K HA -0.160 4.160 4.320 0.000 0.000 0.307 150 K C 0.666 177.365 176.600 0.165 0.000 1.304 150 K CA 1.002 56.963 56.287 -0.544 0.000 0.904 150 K CB -2.064 30.084 32.500 -0.588 0.000 1.293 150 K HN 0.605 nan 8.250 nan 0.000 0.470 151 K N 0.317 120.853 120.400 0.227 0.000 2.354 151 K HA 0.166 4.486 4.320 0.000 0.000 0.194 151 K C 0.720 177.472 176.600 0.253 0.000 1.038 151 K CA 0.630 57.045 56.287 0.213 0.000 1.052 151 K CB 0.826 33.381 32.500 0.093 0.000 0.861 151 K HN 0.439 nan 8.250 nan 0.000 0.535 152 G N 1.236 110.243 108.800 0.345 0.000 2.784 152 G HA2 -0.013 3.947 3.960 0.000 0.000 0.686 152 G HA3 -0.013 3.947 3.960 0.000 0.000 0.686 152 G C -0.629 174.322 174.900 0.085 0.000 1.156 152 G CA -0.691 44.522 45.100 0.187 0.000 0.757 152 G HN 0.218 nan 8.290 nan 0.000 0.642 153 A N 0.960 123.768 122.820 -0.021 0.000 2.548 153 A HA 0.573 4.893 4.320 0.000 0.000 0.247 153 A C 1.216 178.611 177.584 -0.315 0.000 1.067 153 A CA 1.247 53.176 52.037 -0.180 0.000 0.757 153 A CB 0.123 18.935 19.000 -0.314 0.000 0.996 153 A HN 1.022 nan 8.150 nan 0.000 0.504 154 K N 1.479 121.774 120.400 -0.175 0.000 2.554 154 K HA 0.242 4.562 4.320 0.000 0.000 0.211 154 K C -1.020 175.522 176.600 -0.098 0.000 1.226 154 K CA -0.262 55.938 56.287 -0.144 0.000 1.025 154 K CB 0.358 32.823 32.500 -0.058 0.000 1.021 154 K HN 0.471 nan 8.250 nan 0.000 0.600 155 L N 0.747 121.925 121.223 -0.076 0.000 2.333 155 L HA 0.550 4.890 4.340 0.000 0.000 0.269 155 L C -0.119 176.741 176.870 -0.017 0.000 1.010 155 L CA -0.583 54.238 54.840 -0.031 0.000 0.818 155 L CB 1.496 43.554 42.059 -0.002 0.000 1.306 155 L HN 0.228 nan 8.230 nan 0.000 0.430 156 A N 2.399 125.223 122.820 0.006 0.000 2.136 156 A HA -0.201 4.119 4.320 0.000 0.000 0.274 156 A C 0.907 178.510 177.584 0.031 0.000 1.388 156 A CA 1.311 53.368 52.037 0.033 0.000 0.741 156 A CB -1.231 17.814 19.000 0.074 0.000 1.173 156 A HN 0.827 nan 8.150 nan 0.000 0.329 157 R N -0.120 120.377 120.500 -0.005 0.000 2.521 157 R HA 0.447 4.787 4.340 0.000 0.000 0.289 157 R C 0.786 177.079 176.300 -0.011 0.000 0.936 157 R CA 0.359 56.453 56.100 -0.011 0.000 1.089 157 R CB 0.463 30.731 30.300 -0.053 0.000 1.348 157 R HN 1.178 nan 8.270 nan 0.000 0.536 158 A N 2.038 124.855 122.820 -0.005 0.000 2.388 158 A HA 0.592 4.912 4.320 0.000 0.000 0.257 158 A C 0.502 178.069 177.584 -0.028 0.000 1.095 158 A CA -0.260 51.773 52.037 -0.006 0.000 0.791 158 A CB 0.251 19.265 19.000 0.024 0.000 1.029 158 A HN 0.346 nan 8.150 nan 0.000 0.489 159 A N 1.444 124.225 122.820 -0.065 0.000 2.598 159 A HA 0.418 4.738 4.320 0.000 0.000 0.239 159 A C 1.762 179.340 177.584 -0.010 0.000 1.032 159 A CA 1.141 53.131 52.037 -0.079 0.000 0.760 159 A CB -0.894 17.994 19.000 -0.185 0.000 0.946 159 A HN 2.792 nan 8.150 nan 0.000 0.512 160 G N 1.760 110.548 108.800 -0.021 0.000 2.267 160 G HA2 -0.247 3.713 3.960 0.000 0.000 0.257 160 G HA3 -0.247 3.713 3.960 0.000 0.000 0.257 160 G C 0.813 175.716 174.900 0.006 0.000 0.998 160 G CA 1.243 46.346 45.100 0.005 0.000 0.620 160 G HN 2.158 nan 8.290 nan 0.000 0.529 161 T N -0.991 113.564 114.554 0.002 0.000 2.732 161 T HA 0.700 5.050 4.350 0.000 0.000 0.287 161 T C 0.302 175.017 174.700 0.024 0.000 0.993 161 T CA 1.017 63.126 62.100 0.016 0.000 0.966 161 T CB 1.688 70.568 68.868 0.020 0.000 1.047 161 T HN 2.246 nan 8.240 nan 0.000 0.527 162 S N -1.640 114.088 115.700 0.046 0.000 2.744 162 S HA 0.565 5.035 4.470 0.000 0.000 0.284 162 S C -0.968 173.669 174.600 0.062 0.000 0.979 162 S CA -0.842 57.404 58.200 0.077 0.000 0.870 162 S CB 0.145 63.393 63.200 0.079 0.000 1.094 162 S HN 1.678 nan 8.310 nan 0.000 0.458 163 A N 1.128 123.988 122.820 0.067 0.000 2.354 163 A HA 0.896 5.216 4.320 0.000 0.000 0.321 163 A C -0.544 177.067 177.584 0.045 0.000 1.125 163 A CA -0.766 51.300 52.037 0.049 0.000 0.799 163 A CB 1.847 20.874 19.000 0.044 0.000 1.293 163 A HN 0.933 nan 8.150 nan 0.000 0.452 164 Q N 0.719 120.541 119.800 0.037 0.000 2.365 164 Q HA 0.602 4.942 4.340 0.000 0.000 0.269 164 Q C -1.426 174.592 176.000 0.030 0.000 1.061 164 Q CA -0.646 55.177 55.803 0.032 0.000 0.816 164 Q CB 1.373 30.128 28.738 0.029 0.000 1.325 164 Q HN 0.709 nan 8.270 nan 0.000 0.446 165 I N 3.342 123.928 120.570 0.028 0.000 2.396 165 I HA 0.053 4.223 4.170 0.000 0.000 0.289 165 I C 0.586 176.717 176.117 0.023 0.000 1.056 165 I CA -0.213 61.104 61.300 0.028 0.000 1.365 165 I CB 1.162 39.178 38.000 0.026 0.000 1.407 165 I HN 0.673 nan 8.210 nan 0.000 0.509 166 Q N 4.102 123.917 119.800 0.024 0.000 2.259 166 Q HA 0.307 4.647 4.340 0.000 0.000 0.201 166 Q C 0.515 176.525 176.000 0.016 0.000 0.938 166 Q CA 0.669 56.483 55.803 0.019 0.000 0.872 166 Q CB 0.765 29.514 28.738 0.018 0.000 0.971 166 Q HN 0.937 nan 8.270 nan 0.000 0.494 167 G N -0.358 108.454 108.800 0.020 0.000 2.402 167 G HA2 0.260 4.220 3.960 0.000 0.000 0.301 167 G HA3 0.260 4.220 3.960 0.000 0.000 0.301 167 G C -1.336 173.577 174.900 0.022 0.000 1.615 167 G CA -1.109 44.000 45.100 0.016 0.000 0.889 167 G HN -0.063 nan 8.290 nan 0.000 0.647 168 R N 0.502 121.011 120.500 0.014 0.000 2.893 168 R HA 0.596 4.936 4.340 0.000 0.000 0.279 168 R C 0.143 176.456 176.300 0.020 0.000 1.076 168 R CA -0.094 56.015 56.100 0.015 0.000 1.203 168 R CB 0.246 30.543 30.300 -0.004 0.000 1.137 168 R HN 0.829 nan 8.270 nan 0.000 0.541 169 E N -1.058 119.157 120.200 0.025 0.000 3.843 169 E HA 0.202 4.552 4.350 0.000 0.000 0.391 169 E C -0.356 176.271 176.600 0.046 0.000 1.038 169 E CA 0.439 56.857 56.400 0.031 0.000 0.745 169 E CB -0.175 29.548 29.700 0.039 0.000 1.301 169 E HN 0.877 nan 8.360 nan 0.000 0.504 170 G N 4.078 112.886 108.800 0.013 0.000 2.601 170 G HA2 -0.306 3.654 3.960 0.000 0.000 0.252 170 G HA3 -0.306 3.654 3.960 0.000 0.000 0.252 170 G C 0.288 175.143 174.900 -0.074 0.000 1.294 170 G CA 0.158 45.255 45.100 -0.004 0.000 0.912 170 G HN 0.648 nan 8.290 nan 0.000 0.574 171 D N 0.056 120.340 120.400 -0.192 0.000 2.336 171 D HA 0.127 4.767 4.640 0.000 0.000 0.229 171 D C 0.023 175.949 176.300 -0.624 0.000 1.061 171 D CA 0.868 54.627 54.000 -0.403 0.000 0.875 171 D CB 0.136 40.659 40.800 -0.461 0.000 0.904 171 D HN 0.252 nan 8.370 nan 0.000 0.525 172 Y N 0.432 120.650 120.300 -0.137 0.000 2.341 172 Y HA 0.255 4.805 4.550 0.000 0.000 0.337 172 Y C 0.512 176.389 175.900 -0.040 0.000 1.014 172 Y CA -0.799 57.255 58.100 -0.077 0.000 1.111 172 Y CB 1.416 39.905 38.460 0.048 0.000 1.194 172 Y HN -0.313 nan 8.280 nan 0.000 0.462 173 V N 4.732 124.734 119.914 0.146 0.000 3.403 173 V HA 0.479 4.599 4.120 0.000 0.000 0.305 173 V C -0.426 175.734 176.094 0.110 0.000 1.060 173 V CA -0.664 61.690 62.300 0.091 0.000 1.053 173 V CB 1.299 33.161 31.823 0.066 0.000 1.198 173 V HN 0.659 nan 8.190 nan 0.000 0.447 174 I N 3.174 123.786 120.570 0.070 0.000 2.468 174 I HA 0.384 4.554 4.170 0.000 0.000 0.285 174 I C -0.909 175.236 176.117 0.046 0.000 1.039 174 I CA -0.280 61.055 61.300 0.057 0.000 1.074 174 I CB 1.632 39.656 38.000 0.039 0.000 1.228 174 I HN 0.366 nan 8.210 nan 0.000 0.436 175 L N 5.614 126.865 121.223 0.047 0.000 2.331 175 L HA 0.595 4.935 4.340 0.000 0.000 0.275 175 L C -0.013 176.876 176.870 0.032 0.000 1.022 175 L CA -0.845 54.019 54.840 0.040 0.000 0.812 175 L CB 1.972 44.058 42.059 0.045 0.000 1.257 175 L HN 0.538 nan 8.230 nan 0.000 0.435 176 R N 2.591 123.108 120.500 0.029 0.000 2.239 176 R HA 0.514 4.854 4.340 0.000 0.000 0.332 176 R C -0.885 175.431 176.300 0.027 0.000 0.988 176 R CA -0.508 55.607 56.100 0.025 0.000 0.859 176 R CB 0.550 30.863 30.300 0.022 0.000 1.148 176 R HN 0.557 nan 8.270 nan 0.000 0.482 177 L N 6.300 127.538 121.223 0.025 0.000 2.464 177 L HA 0.249 4.589 4.340 0.000 0.000 0.264 177 L C -1.317 175.568 176.870 0.025 0.000 1.199 177 L CA -1.928 52.927 54.840 0.026 0.000 0.818 177 L CB 0.648 42.721 42.059 0.022 0.000 1.102 177 L HN 0.512 nan 8.230 nan 0.000 0.473 178 P HA -0.184 nan 4.420 nan 0.000 0.222 178 P C 1.254 178.568 177.300 0.023 0.000 1.142 178 P CA 1.271 64.387 63.100 0.026 0.000 0.788 178 P CB 0.141 31.857 31.700 0.027 0.000 0.767 179 S N -2.756 112.957 115.700 0.021 0.000 2.528 179 S HA 0.245 4.715 4.470 0.000 0.000 0.219 179 S C 1.745 176.355 174.600 0.017 0.000 0.985 179 S CA 0.670 58.882 58.200 0.019 0.000 0.914 179 S CB -0.763 62.447 63.200 0.017 0.000 0.776 179 S HN 0.271 nan 8.310 nan 0.000 0.526 180 G N 0.972 109.783 108.800 0.018 0.000 2.213 180 G HA2 -0.274 3.686 3.960 0.000 0.000 0.236 180 G HA3 -0.274 3.686 3.960 0.000 0.000 0.236 180 G C -0.128 174.781 174.900 0.015 0.000 0.991 180 G CA 0.122 45.232 45.100 0.016 0.000 0.629 180 G HN 0.719 nan 8.290 nan 0.000 0.517 181 E N 0.727 120.936 120.200 0.015 0.000 2.413 181 E HA 0.348 4.698 4.350 0.000 0.000 0.263 181 E C -0.146 176.464 176.600 0.016 0.000 1.015 181 E CA -0.373 56.035 56.400 0.015 0.000 0.916 181 E CB 0.173 29.881 29.700 0.015 0.000 0.947 181 E HN 0.095 nan 8.360 nan 0.000 0.440 182 L N 5.615 126.847 121.223 0.014 0.000 2.283 182 L HA 0.370 4.710 4.340 0.000 0.000 0.281 182 L C 0.097 176.977 176.870 0.017 0.000 1.033 182 L CA 0.027 54.876 54.840 0.015 0.000 0.848 182 L CB 0.835 42.900 42.059 0.010 0.000 1.226 182 L HN 0.633 nan 8.230 nan 0.000 0.429 183 R N 2.808 123.323 120.500 0.025 0.000 2.778 183 R HA 0.452 4.792 4.340 0.000 0.000 0.277 183 R C -0.626 175.698 176.300 0.040 0.000 0.977 183 R CA -0.841 55.280 56.100 0.034 0.000 0.950 183 R CB 1.978 32.301 30.300 0.038 0.000 1.165 183 R HN 0.407 nan 8.270 nan 0.000 0.474 184 K N 2.798 123.222 120.400 0.040 0.000 2.257 184 K HA 0.221 4.541 4.320 0.000 0.000 0.270 184 K C -0.284 176.350 176.600 0.056 0.000 1.098 184 K CA -0.442 55.862 56.287 0.029 0.000 0.943 184 K CB 1.420 33.867 32.500 -0.087 0.000 1.316 184 K HN 0.275 nan 8.250 nan 0.000 0.447 185 V N 1.430 121.429 119.914 0.142 0.000 3.385 185 V HA 0.061 4.181 4.120 0.000 0.000 0.301 185 V C 0.458 176.855 176.094 0.505 0.000 1.082 185 V CA -0.633 61.796 62.300 0.215 0.000 1.085 185 V CB 0.578 32.496 31.823 0.159 0.000 1.152 185 V HN 0.657 nan 8.190 nan 0.000 0.465 186 H N -0.070 119.251 119.070 0.419 0.000 2.488 186 H HA 0.455 5.011 4.556 0.000 0.000 0.347 186 H C 1.100 176.508 175.328 0.134 0.000 1.174 186 H CA 0.559 56.833 56.048 0.376 0.000 1.307 186 H CB 1.470 31.352 29.762 0.201 0.000 1.517 186 H HN 0.631 nan 8.280 nan 0.000 0.554 187 G N 1.700 110.170 108.800 -0.550 0.000 2.459 187 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 187 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 187 G C 1.033 175.913 174.900 -0.033 0.000 1.183 187 G CA 0.455 45.401 45.100 -0.258 0.000 0.776 187 G HN 0.673 nan 8.290 nan 0.000 0.552 188 E N -0.144 120.149 120.200 0.155 0.000 2.515 188 E HA -0.016 4.334 4.350 0.000 0.000 0.201 188 E C 0.596 177.283 176.600 0.145 0.000 1.071 188 E CA -0.064 56.435 56.400 0.164 0.000 0.880 188 E CB -0.452 29.373 29.700 0.208 0.000 0.828 188 E HN 0.253 nan 8.360 nan 0.000 0.540 189 C N 2.172 121.580 119.300 0.180 0.000 2.627 189 C HA 0.113 4.574 4.460 0.000 0.000 0.404 189 C C 0.897 175.984 174.990 0.161 0.000 1.340 189 C CA -0.829 58.299 59.018 0.184 0.000 1.758 189 C CB -1.592 26.259 27.740 0.184 0.000 2.501 189 C HN 0.191 nan 8.230 nan 0.000 0.588 190 Y N 1.375 121.741 120.300 0.111 0.000 2.335 190 Y HA 0.386 4.936 4.550 0.000 0.000 0.348 190 Y C 0.743 176.685 175.900 0.070 0.000 1.280 190 Y CA 0.890 59.055 58.100 0.108 0.000 1.504 190 Y CB 0.434 39.032 38.460 0.231 0.000 1.366 190 Y HN 0.810 nan 8.280 nan 0.000 0.621 191 A N 0.872 123.760 122.820 0.113 0.000 2.528 191 A HA 0.360 4.680 4.320 0.000 0.000 0.306 191 A C -0.716 176.839 177.584 -0.050 0.000 1.042 191 A CA -0.417 51.632 52.037 0.021 0.000 0.950 191 A CB -0.011 18.983 19.000 -0.011 0.000 1.374 191 A HN 0.670 nan 8.150 nan 0.000 0.387 192 T N 1.236 115.708 114.554 -0.137 0.000 2.779 192 T HA 0.432 4.782 4.350 0.000 0.000 0.296 192 T C 0.292 174.766 174.700 -0.377 0.000 0.938 192 T CA 0.140 62.107 62.100 -0.222 0.000 1.119 192 T CB 0.465 69.203 68.868 -0.217 0.000 0.891 192 T HN 1.813 nan 8.240 nan 0.000 0.526 193 V N 6.195 126.016 119.914 -0.156 0.000 2.540 193 V HA 0.561 4.681 4.120 0.000 0.000 0.297 193 V C 0.967 177.063 176.094 0.004 0.000 1.024 193 V CA 1.826 64.083 62.300 -0.072 0.000 1.105 193 V CB -0.417 31.399 31.823 -0.012 0.000 0.938 193 V HN 1.553 nan 8.190 nan 0.000 0.482 194 G N 4.253 113.103 108.800 0.084 0.000 2.316 194 G HA2 0.501 4.461 3.960 0.000 0.000 0.349 194 G HA3 0.501 4.461 3.960 0.000 0.000 0.349 194 G C -0.685 174.430 174.900 0.359 0.000 1.274 194 G CA -0.212 45.010 45.100 0.204 0.000 1.018 194 G HN 1.907 nan 8.290 nan 0.000 0.486 195 A N -1.017 121.947 122.820 0.241 0.000 2.386 195 A HA 0.827 5.147 4.320 0.000 0.000 0.311 195 A C 0.185 177.687 177.584 -0.136 0.000 1.068 195 A CA -0.067 52.031 52.037 0.103 0.000 0.743 195 A CB 1.715 20.748 19.000 0.054 0.000 1.258 195 A HN 2.007 nan 8.150 nan 0.000 0.429 196 V N 2.632 122.373 119.914 -0.287 0.000 2.539 196 V HA 0.240 4.360 4.120 0.000 0.000 0.300 196 V C 1.559 177.552 176.094 -0.170 0.000 1.019 196 V CA 0.715 62.802 62.300 -0.356 0.000 1.160 196 V CB -0.499 31.191 31.823 -0.221 0.000 0.901 196 V HN 1.133 nan 8.190 nan 0.000 0.481 197 G N 3.695 112.403 108.800 -0.153 0.000 2.661 197 G HA2 0.041 4.001 3.960 0.000 0.000 0.272 197 G HA3 0.041 4.001 3.960 0.000 0.000 0.272 197 G C 0.415 175.285 174.900 -0.049 0.000 1.296 197 G CA 0.222 45.279 45.100 -0.071 0.000 0.998 197 G HN 1.302 nan 8.290 nan 0.000 0.553 198 N N -1.690 117.000 118.700 -0.017 0.000 2.584 198 N HA -0.104 4.636 4.740 0.000 0.000 0.291 198 N C 0.740 176.262 175.510 0.020 0.000 1.203 198 N CA 0.319 53.372 53.050 0.005 0.000 0.735 198 N CB -0.716 37.765 38.487 -0.010 0.000 0.936 198 N HN 0.803 nan 8.380 nan 0.000 0.549 199 A N 2.116 124.957 122.820 0.036 0.000 2.390 199 A HA 0.075 4.395 4.320 0.000 0.000 0.232 199 A C 1.160 178.791 177.584 0.078 0.000 1.233 199 A CA 0.008 52.079 52.037 0.056 0.000 0.907 199 A CB 0.333 19.352 19.000 0.032 0.000 0.967 199 A HN 0.636 nan 8.150 nan 0.000 0.512 200 D N -0.652 119.791 120.400 0.071 0.000 2.346 200 D HA -0.027 4.613 4.640 0.000 0.000 0.248 200 D C 1.081 177.441 176.300 0.099 0.000 1.173 200 D CA 0.281 54.316 54.000 0.059 0.000 0.878 200 D CB 0.026 40.845 40.800 0.032 0.000 0.919 200 D HN 0.636 nan 8.370 nan 0.000 0.513 201 H N 1.757 120.836 119.070 0.014 0.000 2.287 201 H HA -0.059 4.497 4.556 0.000 0.000 0.309 201 H C 2.179 177.521 175.328 0.024 0.000 1.059 201 H CA 2.073 58.137 56.048 0.026 0.000 1.357 201 H CB 0.164 29.943 29.762 0.028 0.000 1.409 201 H HN 0.002 nan 8.280 nan 0.000 0.515 202 K N 0.458 120.848 120.400 -0.017 0.000 2.163 202 K HA -0.218 4.102 4.320 0.000 0.000 0.210 202 K C 0.645 177.185 176.600 -0.099 0.000 1.048 202 K CA 2.003 58.237 56.287 -0.088 0.000 0.928 202 K CB -0.551 31.946 32.500 -0.005 0.000 0.716 202 K HN 0.494 nan 8.250 nan 0.000 0.459 203 N N 1.429 120.097 118.700 -0.053 0.000 2.410 203 N HA 0.113 4.853 4.740 0.000 0.000 0.231 203 N C -0.126 175.359 175.510 -0.041 0.000 1.172 203 N CA 0.058 53.083 53.050 -0.042 0.000 0.849 203 N CB -0.070 38.407 38.487 -0.016 0.000 1.116 203 N HN 0.275 nan 8.380 nan 0.000 0.485 204 I N 0.532 121.055 120.570 -0.078 0.000 2.472 204 I HA 0.159 4.329 4.170 0.000 0.000 0.290 204 I C -0.119 175.978 176.117 -0.033 0.000 1.016 204 I CA -0.860 60.416 61.300 -0.039 0.000 1.348 204 I CB 1.983 39.956 38.000 -0.044 0.000 1.417 204 I HN -0.173 nan 8.210 nan 0.000 0.521 205 V N 7.066 126.984 119.914 0.008 0.000 2.334 205 V HA 0.172 4.292 4.120 0.000 0.000 0.281 205 V C 0.915 177.015 176.094 0.009 0.000 1.016 205 V CA -0.246 62.054 62.300 -0.000 0.000 0.832 205 V CB 1.497 33.334 31.823 0.023 0.000 0.999 205 V HN 0.687 nan 8.190 nan 0.000 0.439 206 L N 4.384 125.595 121.223 -0.019 0.000 1.990 206 L HA -0.082 4.258 4.340 0.000 0.000 0.213 206 L C 2.075 178.909 176.870 -0.060 0.000 1.072 206 L CA 2.341 57.163 54.840 -0.031 0.000 0.755 206 L CB -0.424 41.602 42.059 -0.055 0.000 0.889 206 L HN 0.973 nan 8.230 nan 0.000 0.432 207 G N -0.808 107.958 108.800 -0.056 0.000 2.659 207 G HA2 -0.268 3.692 3.960 0.000 0.000 0.212 207 G HA3 -0.268 3.692 3.960 0.000 0.000 0.212 207 G C 0.369 175.217 174.900 -0.086 0.000 1.226 207 G CA 0.328 45.397 45.100 -0.052 0.000 0.739 207 G HN 0.456 nan 8.290 nan 0.000 0.528 208 K N -0.563 119.738 120.400 -0.165 0.000 2.149 208 K HA 0.921 5.241 4.320 0.000 0.000 0.241 208 K C 1.468 177.955 176.600 -0.188 0.000 1.083 208 K CA 0.032 56.214 56.287 -0.175 0.000 0.885 208 K CB 1.001 33.361 32.500 -0.232 0.000 1.374 208 K HN 0.720 nan 8.250 nan 0.000 0.511 209 A N 0.672 123.386 122.820 -0.176 0.000 1.874 209 A HA 0.153 4.473 4.320 0.000 0.000 0.214 209 A C 1.458 178.909 177.584 -0.221 0.000 1.189 209 A CA 1.417 53.363 52.037 -0.152 0.000 0.615 209 A CB -1.395 17.543 19.000 -0.104 0.000 0.830 209 A HN 0.726 nan 8.150 nan 0.000 0.443 210 G N -2.289 106.314 108.800 -0.329 0.000 2.394 210 G HA2 0.229 4.189 3.960 0.000 0.000 0.256 210 G HA3 0.229 4.189 3.960 0.000 0.000 0.256 210 G C 0.783 175.204 174.900 -0.798 0.000 1.504 210 G CA 0.880 45.649 45.100 -0.551 0.000 1.051 210 G HN 0.623 nan 8.290 nan 0.000 0.550 211 R N -2.257 117.270 120.500 -1.622 0.000 1.408 211 R HA -0.269 4.071 4.340 0.000 0.000 0.053 211 R C 2.340 178.498 176.300 -0.236 0.000 0.951 211 R CA 2.721 58.283 56.100 -0.897 0.000 1.922 211 R CB -1.824 28.102 30.300 -0.624 0.000 0.338 211 R HN 0.460 nan 8.270 nan 0.000 0.706 212 S N -0.735 114.833 115.700 -0.220 0.000 2.383 212 S HA -0.007 4.463 4.470 0.000 0.000 0.227 212 S C 1.574 176.168 174.600 -0.010 0.000 1.026 212 S CA 1.234 59.394 58.200 -0.068 0.000 0.981 212 S CB -0.101 63.053 63.200 -0.076 0.000 0.818 212 S HN 0.339 nan 8.310 nan 0.000 0.472 213 R N 0.453 120.910 120.500 -0.071 0.000 2.057 213 R HA 0.014 4.354 4.340 0.000 0.000 0.229 213 R C 1.948 178.373 176.300 0.209 0.000 1.136 213 R CA 1.060 57.187 56.100 0.045 0.000 0.952 213 R CB -1.226 29.082 30.300 0.012 0.000 0.848 213 R HN 0.514 nan 8.270 nan 0.000 0.430 214 W N 1.341 122.689 121.300 0.080 0.000 2.336 214 W HA -0.123 4.537 4.660 -0.000 0.000 0.277 214 W C 1.395 177.986 176.519 0.119 0.000 1.211 214 W CA 0.626 58.034 57.345 0.106 0.000 1.187 214 W CB -0.810 28.714 29.460 0.107 0.000 1.132 214 W HN 0.042 nan 8.180 nan 0.000 0.562 215 L N 0.351 121.766 121.223 0.319 0.000 2.737 215 L HA 0.340 4.680 4.340 0.000 0.000 0.236 215 L C 1.613 178.593 176.870 0.183 0.000 1.219 215 L CA 0.315 55.295 54.840 0.234 0.000 1.021 215 L CB -0.977 41.197 42.059 0.190 0.000 1.291 215 L HN 0.099 nan 8.230 nan 0.000 0.470 216 G N 1.145 110.059 108.800 0.189 0.000 2.283 216 G HA2 -0.319 3.641 3.960 0.000 0.000 0.280 216 G HA3 -0.319 3.641 3.960 0.000 0.000 0.280 216 G C 0.269 175.248 174.900 0.131 0.000 1.029 216 G CA 0.092 45.281 45.100 0.149 0.000 0.840 216 G HN 0.501 nan 8.290 nan 0.000 0.505 217 R N 0.340 120.915 120.500 0.125 0.000 2.275 217 R HA 0.343 4.683 4.340 0.000 0.000 0.326 217 R C 0.695 177.062 176.300 0.113 0.000 0.973 217 R CA -0.889 55.283 56.100 0.120 0.000 0.854 217 R CB 1.021 31.383 30.300 0.103 0.000 1.156 217 R HN 0.189 nan 8.270 nan 0.000 0.487 218 R N 2.438 123.028 120.500 0.150 0.000 2.679 218 R HA 0.219 4.559 4.340 0.000 0.000 0.269 218 R C -2.152 174.238 176.300 0.150 0.000 1.076 218 R CA -1.831 54.364 56.100 0.158 0.000 1.160 218 R CB -0.048 30.372 30.300 0.199 0.000 1.054 218 R HN 0.302 nan 8.270 nan 0.000 0.507 219 P HA -0.026 nan 4.420 nan 0.000 0.267 219 P C -0.754 176.523 177.300 -0.037 0.000 1.200 219 P CA 0.480 63.608 63.100 0.048 0.000 0.772 219 P CB 0.303 32.038 31.700 0.059 0.000 0.855 220 H N 1.388 120.225 119.070 -0.389 0.000 2.511 220 H HA 0.475 5.031 4.556 0.000 0.000 0.328 220 H C -0.494 174.525 175.328 -0.515 0.000 1.044 220 H CA -1.192 54.269 56.048 -0.978 0.000 1.212 220 H CB 0.792 30.050 29.762 -0.840 0.000 1.428 220 H HN 0.162 nan 8.280 nan 0.000 0.483 221 V N 3.389 123.255 119.914 -0.080 0.000 2.439 221 V HA 0.487 4.607 4.120 0.000 0.000 0.282 221 V C 0.153 176.317 176.094 0.117 0.000 1.039 221 V CA -1.045 61.300 62.300 0.075 0.000 0.913 221 V CB 1.268 33.160 31.823 0.115 0.000 0.983 221 V HN 0.782 nan 8.190 nan 0.000 0.460 222 R N 3.616 124.111 120.500 -0.009 0.000 2.491 222 R HA 0.331 4.671 4.340 0.000 0.000 0.283 222 R C 1.565 177.778 176.300 -0.145 0.000 1.072 222 R CA 0.185 56.239 56.100 -0.076 0.000 1.048 222 R CB 0.621 30.861 30.300 -0.099 0.000 0.983 222 R HN 0.994 nan 8.270 nan 0.000 0.450 223 G N 1.995 110.578 108.800 -0.362 0.000 2.442 223 G HA2 -0.340 3.620 3.960 0.000 0.000 0.219 223 G HA3 -0.340 3.620 3.960 0.000 0.000 0.219 223 G C 1.410 176.066 174.900 -0.406 0.000 1.141 223 G CA 0.831 45.406 45.100 -0.875 0.000 0.763 223 G HN 0.707 nan 8.290 nan 0.000 0.554 224 A N 0.722 123.425 122.820 -0.195 0.000 2.084 224 A HA 0.270 4.590 4.320 0.000 0.000 0.221 224 A C 2.421 179.956 177.584 -0.081 0.000 1.161 224 A CA 2.006 53.988 52.037 -0.091 0.000 0.653 224 A CB -0.361 18.593 19.000 -0.076 0.000 0.802 224 A HN 0.897 nan 8.150 nan 0.000 0.457 225 A N -1.446 121.324 122.820 -0.084 0.000 2.415 225 A HA 0.564 4.884 4.320 0.000 0.000 0.248 225 A C 0.947 178.509 177.584 -0.036 0.000 1.299 225 A CA -0.108 51.898 52.037 -0.051 0.000 0.899 225 A CB -0.284 18.692 19.000 -0.040 0.000 0.997 225 A HN 0.533 nan 8.150 nan 0.000 0.506 226 M N -1.206 118.367 119.600 -0.046 0.000 2.517 226 M HA 0.382 4.862 4.480 0.000 0.000 0.248 226 M C -0.617 175.677 176.300 -0.010 0.000 0.923 226 M CA -0.756 54.533 55.300 -0.018 0.000 1.314 226 M CB 0.420 33.016 32.600 -0.007 0.000 1.392 226 M HN 0.169 nan 8.290 nan 0.000 0.711 227 N N -0.574 118.128 118.700 0.003 0.000 2.328 227 N HA 0.357 5.097 4.740 0.000 0.000 0.299 227 N C -2.389 173.129 175.510 0.013 0.000 1.179 227 N CA -1.356 51.697 53.050 0.004 0.000 0.793 227 N CB 1.196 39.684 38.487 0.002 0.000 1.366 227 N HN 0.173 nan 8.380 nan 0.000 0.493 228 P HA -0.259 nan 4.420 nan 0.000 0.219 228 P C 1.277 178.580 177.300 0.005 0.000 1.153 228 P CA 0.892 64.001 63.100 0.014 0.000 0.865 228 P CB 0.279 31.984 31.700 0.008 0.000 0.788 229 V N -0.521 119.393 119.914 -0.000 0.000 2.809 229 V HA -0.153 3.967 4.120 0.000 0.000 0.256 229 V C 1.336 177.418 176.094 -0.019 0.000 1.080 229 V CA 2.040 64.334 62.300 -0.009 0.000 1.102 229 V CB -0.763 31.056 31.823 -0.006 0.000 0.705 229 V HN 0.055 nan 8.190 nan 0.000 0.475 230 D N -1.529 118.866 120.400 -0.008 0.000 2.355 230 D HA 0.155 4.795 4.640 0.000 0.000 0.206 230 D C 0.432 176.725 176.300 -0.012 0.000 1.010 230 D CA 0.507 54.499 54.000 -0.014 0.000 0.875 230 D CB 0.302 41.106 40.800 0.007 0.000 0.966 230 D HN 0.527 nan 8.370 nan 0.000 0.512 231 H N -0.716 118.275 119.070 -0.132 0.000 3.139 231 H HA 0.068 4.624 4.556 0.000 0.000 0.325 231 H C -2.223 173.021 175.328 -0.139 0.000 1.146 231 H CA -0.880 55.049 56.048 -0.198 0.000 1.351 231 H CB 2.142 31.782 29.762 -0.202 0.000 2.005 231 H HN -0.295 nan 8.280 nan 0.000 0.517 232 P HA -0.193 nan 4.420 nan 0.000 0.217 232 P C 0.913 178.383 177.300 0.284 0.000 1.148 232 P CA 1.588 64.755 63.100 0.113 0.000 0.834 232 P CB 0.162 31.854 31.700 -0.014 0.000 0.783 233 H N -0.698 118.505 119.070 0.223 0.000 2.502 233 H HA 0.125 4.681 4.556 0.000 0.000 0.283 233 H C 1.460 176.744 175.328 -0.073 0.000 1.015 233 H CA -0.350 55.678 56.048 -0.033 0.000 1.298 233 H CB -0.163 29.465 29.762 -0.223 0.000 1.411 233 H HN 0.190 nan 8.280 nan 0.000 0.556 234 G N 0.254 109.096 108.800 0.069 0.000 2.559 234 G HA2 0.333 4.293 3.960 0.000 0.000 0.235 234 G HA3 0.333 4.293 3.960 0.000 0.000 0.235 234 G C 0.522 175.430 174.900 0.014 0.000 1.266 234 G CA 0.381 45.491 45.100 0.016 0.000 0.847 234 G HN 0.588 nan 8.290 nan 0.000 0.583 235 G N -0.529 108.269 108.800 -0.003 0.000 2.378 235 G HA2 0.522 4.482 3.960 0.000 0.000 0.198 235 G HA3 0.522 4.482 3.960 0.000 0.000 0.198 235 G C 0.601 175.493 174.900 -0.013 0.000 1.223 235 G CA 0.536 45.633 45.100 -0.005 0.000 1.088 235 G HN 2.835 nan 8.290 nan 0.000 0.530 236 G N -0.676 108.116 108.800 -0.012 0.000 3.188 236 G HA2 0.232 4.192 3.960 0.000 0.000 0.683 236 G HA3 0.232 4.192 3.960 0.000 0.000 0.683 236 G C -0.164 174.726 174.900 -0.017 0.000 1.164 236 G CA 0.696 45.786 45.100 -0.017 0.000 1.059 236 G HN 1.118 nan 8.290 nan 0.000 0.570 237 E N 1.426 121.616 120.200 -0.015 0.000 2.265 237 E HA 0.480 4.830 4.350 0.000 0.000 0.272 237 E C 1.136 177.726 176.600 -0.017 0.000 1.067 237 E CA 1.285 57.676 56.400 -0.014 0.000 0.900 237 E CB 0.738 30.431 29.700 -0.012 0.000 1.017 237 E HN 2.040 nan 8.360 nan 0.000 0.431 238 G N 2.970 111.760 108.800 -0.018 0.000 2.814 238 G HA2 -0.274 3.686 3.960 0.000 0.000 0.677 238 G HA3 -0.274 3.686 3.960 0.000 0.000 0.677 238 G C -0.058 174.827 174.900 -0.026 0.000 1.429 238 G CA -0.431 44.657 45.100 -0.020 0.000 0.868 238 G HN 0.554 nan 8.290 nan 0.000 0.553 239 R N -0.224 120.260 120.500 -0.028 0.000 2.767 239 R HA 0.481 4.821 4.340 0.000 0.000 0.264 239 R C 0.800 177.077 176.300 -0.039 0.000 0.987 239 R CA 1.938 58.017 56.100 -0.035 0.000 1.114 239 R CB -0.118 30.161 30.300 -0.034 0.000 0.976 239 R HN 2.221 nan 8.270 nan 0.000 0.437 240 A N 3.596 126.386 122.820 -0.050 0.000 2.608 240 A HA 0.561 4.881 4.320 0.000 0.000 0.292 240 A C -2.529 175.008 177.584 -0.078 0.000 1.066 240 A CA -1.182 50.821 52.037 -0.057 0.000 0.676 240 A CB 0.848 19.817 19.000 -0.052 0.000 1.277 240 A HN 0.731 nan 8.150 nan 0.000 0.413 241 P HA 0.357 nan 4.420 nan 0.000 0.275 241 P C 0.265 177.478 177.300 -0.146 0.000 1.266 241 P CA -0.491 62.550 63.100 -0.097 0.000 0.793 241 P CB 0.582 32.239 31.700 -0.072 0.000 1.074 242 R N 0.311 120.695 120.500 -0.195 0.000 2.097 242 R HA -0.079 4.261 4.340 0.000 0.000 0.236 242 R C 1.702 177.872 176.300 -0.216 0.000 1.135 242 R CA 1.968 57.869 56.100 -0.332 0.000 0.934 242 R CB -1.793 28.315 30.300 -0.320 0.000 0.846 242 R HN 0.922 nan 8.270 nan 0.000 0.431 243 G N -0.431 108.296 108.800 -0.121 0.000 2.184 243 G HA2 -0.271 3.689 3.960 0.000 0.000 0.206 243 G HA3 -0.271 3.689 3.960 0.000 0.000 0.206 243 G C -0.209 174.667 174.900 -0.040 0.000 0.995 243 G CA 0.140 45.201 45.100 -0.065 0.000 0.651 243 G HN 0.460 nan 8.290 nan 0.000 0.511 244 R N -0.246 120.222 120.500 -0.053 0.000 1.134 244 R HA -0.095 4.245 4.340 0.000 0.000 0.422 244 R C -3.067 173.248 176.300 0.024 0.000 1.353 244 R CA 0.986 57.078 56.100 -0.014 0.000 1.224 244 R CB -0.987 29.309 30.300 -0.006 0.000 3.509 244 R HN 0.448 nan 8.270 nan 0.000 0.499 245 P HA 0.402 nan 4.420 nan 0.000 0.313 245 P C -2.726 174.643 177.300 0.115 0.000 1.480 245 P CA -1.846 61.286 63.100 0.054 0.000 1.132 245 P CB 1.814 33.546 31.700 0.054 0.000 1.346 246 P HA 0.010 nan 4.420 nan 0.000 0.251 246 P C -0.520 176.909 177.300 0.216 0.000 1.105 246 P CA 1.311 64.563 63.100 0.254 0.000 0.775 246 P CB -0.289 31.503 31.700 0.153 0.000 0.689 247 A N 3.086 126.033 122.820 0.211 0.000 2.437 247 A HA 0.788 5.108 4.320 0.000 0.000 0.292 247 A C -0.050 177.284 177.584 -0.416 0.000 1.173 247 A CA -0.310 51.657 52.037 -0.117 0.000 0.785 247 A CB 1.354 20.285 19.000 -0.113 0.000 1.351 247 A HN 0.441 nan 8.150 nan 0.000 0.431 248 S N 0.069 115.337 115.700 -0.720 0.000 2.651 248 S HA 0.599 5.069 4.470 0.000 0.000 0.291 248 S C -1.938 171.939 174.600 -1.205 0.000 1.141 248 S CA -1.109 56.502 58.200 -0.981 0.000 1.027 248 S CB 1.344 63.536 63.200 -1.681 0.000 1.043 248 S HN 0.486 nan 8.310 nan 0.000 0.530 249 P HA -0.119 nan 4.420 nan 0.000 0.222 249 P C 0.437 176.962 177.300 -1.292 0.000 1.142 249 P CA 1.295 63.373 63.100 -1.704 0.000 0.788 249 P CB -0.052 30.695 31.700 -1.588 0.000 0.767 250 W N -1.031 119.934 121.300 -0.559 0.000 3.197 250 W HA 0.306 4.966 4.660 0.000 0.000 0.274 250 W C 1.534 177.873 176.519 -0.300 0.000 1.297 250 W CA 0.894 58.039 57.345 -0.332 0.000 1.662 250 W CB -0.452 28.934 29.460 -0.123 0.000 1.106 250 W HN 0.209 nan 8.180 nan 0.000 0.663 251 G N -0.138 108.454 108.800 -0.346 0.000 2.307 251 G HA2 -0.208 3.752 3.960 0.000 0.000 0.210 251 G HA3 -0.208 3.752 3.960 0.000 0.000 0.210 251 G C 0.145 175.000 174.900 -0.076 0.000 1.005 251 G CA -0.166 44.837 45.100 -0.163 0.000 0.634 251 G HN 0.138 nan 8.290 nan 0.000 0.496 252 W N 2.154 123.506 121.300 0.086 0.000 2.202 252 W HA 0.698 5.358 4.660 0.000 0.000 0.332 252 W C 0.262 176.824 176.519 0.071 0.000 1.263 252 W CA -0.810 56.581 57.345 0.078 0.000 1.223 252 W CB 0.030 29.544 29.460 0.089 0.000 1.128 252 W HN 0.247 nan 8.180 nan 0.000 0.573 253 Q N 1.067 121.074 119.800 0.345 0.000 2.364 253 Q HA 0.046 4.386 4.340 0.000 0.000 0.267 253 Q C 0.565 176.789 176.000 0.374 0.000 0.999 253 Q CA 0.451 56.402 55.803 0.247 0.000 0.886 253 Q CB 1.021 29.871 28.738 0.186 0.000 1.243 253 Q HN 0.544 nan 8.270 nan 0.000 0.415 254 T N 0.810 115.515 114.554 0.252 0.000 3.145 254 T HA 0.101 4.451 4.350 0.000 0.000 0.281 254 T C -0.232 174.591 174.700 0.204 0.000 1.003 254 T CA -0.084 62.198 62.100 0.303 0.000 0.901 254 T CB 0.256 69.256 68.868 0.219 0.000 1.112 254 T HN 0.218 nan 8.240 nan 0.000 0.535 255 K N 1.178 121.674 120.400 0.158 0.000 2.800 255 K HA 0.497 4.817 4.320 0.000 0.000 0.185 255 K C 0.657 177.314 176.600 0.095 0.000 1.082 255 K CA -0.021 56.334 56.287 0.113 0.000 0.978 255 K CB 0.673 33.227 32.500 0.089 0.000 1.364 255 K HN 0.325 nan 8.250 nan 0.000 0.592 256 G N 0.490 109.349 108.800 0.099 0.000 2.227 256 G HA2 -0.172 3.788 3.960 0.000 0.000 0.168 256 G HA3 -0.172 3.788 3.960 0.000 0.000 0.168 256 G C -0.128 174.814 174.900 0.070 0.000 1.006 256 G CA -0.654 44.491 45.100 0.074 0.000 0.684 256 G HN 0.371 nan 8.290 nan 0.000 0.489 257 L N 1.745 123.024 121.223 0.093 0.000 2.319 257 L HA 0.392 4.732 4.340 0.000 0.000 0.280 257 L C 0.601 177.491 176.870 0.034 0.000 1.099 257 L CA -0.283 54.601 54.840 0.074 0.000 0.828 257 L CB 0.685 42.812 42.059 0.113 0.000 1.150 257 L HN 0.068 nan 8.230 nan 0.000 0.442 258 K N 1.633 122.042 120.400 0.015 0.000 2.270 258 K HA 0.125 4.445 4.320 0.000 0.000 0.276 258 K C 0.797 177.374 176.600 -0.038 0.000 1.023 258 K CA 0.076 56.359 56.287 -0.008 0.000 0.955 258 K CB 1.228 33.727 32.500 -0.003 0.000 0.975 258 K HN 0.665 nan 8.250 nan 0.000 0.471 259 T N -0.659 113.855 114.554 -0.067 0.000 2.975 259 T HA 0.021 4.371 4.350 0.000 0.000 0.261 259 T C 0.599 175.244 174.700 -0.092 0.000 0.984 259 T CA -0.430 61.604 62.100 -0.110 0.000 0.911 259 T CB 0.133 68.884 68.868 -0.195 0.000 1.127 259 T HN 0.582 nan 8.240 nan 0.000 0.514 260 R N 2.437 122.899 120.500 -0.063 0.000 2.537 260 R HA 0.106 4.446 4.340 0.000 0.000 0.281 260 R C 0.162 176.435 176.300 -0.045 0.000 0.988 260 R CA -0.201 55.868 56.100 -0.051 0.000 1.077 260 R CB 0.297 30.578 30.300 -0.032 0.000 0.932 260 R HN 0.295 nan 8.270 nan 0.000 0.409 261 K N 3.768 124.141 120.400 -0.045 0.000 2.524 261 K HA -0.108 4.212 4.320 0.000 0.000 0.279 261 K C 0.711 177.297 176.600 -0.023 0.000 0.993 261 K CA 0.219 56.484 56.287 -0.037 0.000 1.030 261 K CB 0.606 33.084 32.500 -0.035 0.000 0.891 261 K HN 0.674 nan 8.250 nan 0.000 0.488 262 R N 2.937 123.426 120.500 -0.018 0.000 2.092 262 R HA -0.092 4.248 4.340 0.000 0.000 0.226 262 R C 1.328 177.626 176.300 -0.003 0.000 1.140 262 R CA 1.604 57.699 56.100 -0.009 0.000 0.910 262 R CB -0.196 30.100 30.300 -0.007 0.000 0.822 262 R HN 0.590 nan 8.270 nan 0.000 0.433 263 R N 1.786 122.284 120.500 -0.003 0.000 2.500 263 R HA -0.012 4.328 4.340 0.000 0.000 0.212 263 R C 0.105 176.408 176.300 0.005 0.000 1.330 263 R CA 0.191 56.292 56.100 0.002 0.000 1.262 263 R CB -0.284 30.017 30.300 0.001 0.000 0.998 263 R HN 0.103 nan 8.270 nan 0.000 0.484 264 K N 2.004 122.407 120.400 0.004 0.000 2.416 264 K HA 0.032 4.352 4.320 0.000 0.000 0.283 264 K C -1.303 175.312 176.600 0.025 0.000 1.037 264 K CA -1.336 54.954 56.287 0.006 0.000 0.995 264 K CB 0.828 33.328 32.500 -0.001 0.000 0.938 264 K HN -0.070 nan 8.250 nan 0.000 0.475 265 P HA -0.123 nan 4.420 nan 0.000 0.223 265 P C 0.963 178.325 177.300 0.103 0.000 1.151 265 P CA 0.887 64.023 63.100 0.060 0.000 0.787 265 P CB 0.277 32.001 31.700 0.041 0.000 0.788 266 S N -0.587 115.138 115.700 0.042 0.000 2.595 266 S HA -0.028 4.442 4.470 0.000 0.000 0.235 266 S C 1.812 176.498 174.600 0.144 0.000 0.974 266 S CA 0.811 59.022 58.200 0.020 0.000 0.942 266 S CB -0.883 62.284 63.200 -0.055 0.000 0.766 266 S HN 0.073 nan 8.310 nan 0.000 0.536 267 S N 1.740 117.519 115.700 0.132 0.000 2.371 267 S HA 0.069 4.539 4.470 0.000 0.000 0.224 267 S C 1.431 176.104 174.600 0.120 0.000 1.029 267 S CA 0.528 58.790 58.200 0.104 0.000 0.978 267 S CB -0.256 62.974 63.200 0.050 0.000 0.833 267 S HN 0.606 nan 8.310 nan 0.000 0.466 268 R N 0.341 120.920 120.500 0.131 0.000 2.487 268 R HA 0.023 4.363 4.340 0.000 0.000 0.211 268 R C -0.158 175.903 176.300 -0.399 0.000 1.354 268 R CA 0.559 56.602 56.100 -0.094 0.000 1.276 268 R CB -0.543 29.667 30.300 -0.149 0.000 0.935 268 R HN 0.416 nan 8.270 nan 0.000 0.483 269 F N -0.890 119.002 119.950 -0.095 0.000 2.915 269 F HA 0.218 4.745 4.527 0.000 0.000 0.347 269 F C 0.250 175.989 175.800 -0.103 0.000 1.104 269 F CA -0.989 56.924 58.000 -0.146 0.000 1.126 269 F CB 0.581 39.466 39.000 -0.192 0.000 1.145 269 F HN -0.094 nan 8.300 nan 0.000 0.541 270 I N -0.779 119.829 120.570 0.063 0.000 3.133 270 I HA 0.724 4.894 4.170 0.000 0.000 0.311 270 I C -0.394 175.723 176.117 -0.000 0.000 1.072 270 I CA -1.958 59.361 61.300 0.032 0.000 1.015 270 I CB 1.824 39.845 38.000 0.035 0.000 1.233 270 I HN 0.107 nan 8.210 nan 0.000 0.473 271 I N 0.055 120.626 120.570 0.002 0.000 2.538 271 I HA 0.776 4.946 4.170 0.000 0.000 0.244 271 I C -0.656 175.462 176.117 0.001 0.000 1.500 271 I CA -0.215 61.082 61.300 -0.004 0.000 1.019 271 I CB -0.069 37.923 38.000 -0.013 0.000 1.507 271 I HN 1.153 nan 8.210 nan 0.000 0.476 272 A N 1.840 124.663 122.820 0.004 0.000 2.351 272 A HA 1.005 5.325 4.320 0.000 0.000 0.296 272 A C -0.681 176.907 177.584 0.007 0.000 1.028 272 A CA -0.039 52.002 52.037 0.006 0.000 0.575 272 A CB 1.130 20.135 19.000 0.009 0.000 1.461 272 A HN 1.713 nan 8.150 nan 0.000 0.589 273 R N 0.000 120.505 120.500 0.008 0.000 2.786 273 R HA 0.000 4.340 4.340 0.000 0.000 0.208 273 R CA 0.000 nan 56.100 nan 0.000 0.921 273 R CB 0.000 nan 30.300 nan 0.000 0.687 273 R HN 0.000 nan 8.270 nan 0.000 0.535