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 2chv_1_D DATA FIRST_RESID 6 DATA SEQUENCE IWVEKYRPRT LDEVVGQDEV IQRLKGYVER KNIPHLLFSG PPGTGKTATA DATA SEQUENCE IALARDLFGE NWRDNFIEMN ASDERGIDVV RHKIKEFART APIGGAPFKI DATA SEQUENCE IFLDEADALT ADAQAALRRT MEMYSKSCRF ILSCNYVSRI IEPIQSRCAV DATA SEQUENCE FRFKPVPKEA MKKRLLEICE KEGVKITEDG LEALIYISGG DFRKAINALQ DATA SEQUENCE GAAAIGEVVD ADTIYQITAT ARPEEMTELI QTALKGNFME ARELLDRLMV DATA SEQUENCE EYGMSGEDIV AQLFREIISM PIKDSLKVQL IDKLGEVDFR LTEGANERIQ DATA SEQUENCE LDAYLAYLST LAKK 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.349 176.117 0.387 0.000 1.063 6 I CA 0.000 61.455 61.300 0.258 0.000 1.566 6 I CB 0.000 38.086 38.000 0.144 0.000 1.214 7 W N 2.375 123.745 121.300 0.117 0.000 2.276 7 W HA -0.252 4.407 4.660 -0.002 0.000 0.307 7 W C 2.301 178.936 176.519 0.194 0.000 1.240 7 W CA 1.986 59.446 57.345 0.192 0.000 1.249 7 W CB -1.060 28.435 29.460 0.059 0.000 1.140 7 W HN 0.412 nan 8.180 nan 0.000 0.519 8 V N -0.065 120.040 119.914 0.318 0.000 3.241 8 V HA -0.178 3.941 4.120 -0.002 0.000 0.269 8 V C 1.781 177.958 176.094 0.139 0.000 1.151 8 V CA 2.568 64.980 62.300 0.186 0.000 1.158 8 V CB -0.162 31.739 31.823 0.131 0.000 0.764 8 V HN 0.280 nan 8.190 nan 0.000 0.508 9 E N -0.223 120.071 120.200 0.157 0.000 2.288 9 E HA 0.004 4.352 4.350 -0.002 0.000 0.200 9 E C 2.082 178.713 176.600 0.052 0.000 0.880 9 E CA 0.186 56.640 56.400 0.090 0.000 0.971 9 E CB -0.031 29.718 29.700 0.083 0.000 0.954 9 E HN 0.530 nan 8.360 nan 0.000 0.489 10 K N -0.358 120.081 120.400 0.065 0.000 2.442 10 K HA -0.175 4.144 4.320 -0.002 0.000 0.200 10 K C 0.157 176.496 176.600 -0.435 0.000 1.045 10 K CA 1.306 57.509 56.287 -0.140 0.000 0.937 10 K CB 0.033 32.465 32.500 -0.113 0.000 0.757 10 K HN 0.221 nan 8.250 nan 0.000 0.474 11 Y N -0.595 119.669 120.300 -0.060 0.000 2.707 11 Y HA 0.257 4.806 4.550 -0.002 0.000 0.249 11 Y C -0.275 175.552 175.900 -0.121 0.000 1.166 11 Y CA -0.804 57.235 58.100 -0.101 0.000 1.184 11 Y CB 0.468 38.861 38.460 -0.113 0.000 1.240 11 Y HN -0.164 nan 8.280 nan 0.000 0.547 12 R N 2.835 123.328 120.500 -0.012 0.000 2.488 12 R HA 0.028 4.367 4.340 -0.002 0.000 0.317 12 R C -2.499 173.734 176.300 -0.112 0.000 0.941 12 R CA -1.118 54.941 56.100 -0.069 0.000 1.076 12 R CB 0.084 30.348 30.300 -0.060 0.000 0.917 12 R HN -0.006 nan 8.270 nan 0.000 0.407 13 P HA -0.052 nan 4.420 nan 0.000 0.266 13 P C -0.434 176.753 177.300 -0.189 0.000 1.193 13 P CA 0.312 63.327 63.100 -0.142 0.000 0.770 13 P CB 0.677 32.294 31.700 -0.139 0.000 0.836 14 R N -0.131 120.263 120.500 -0.177 0.000 2.221 14 R HA 0.178 4.517 4.340 -0.002 0.000 0.195 14 R C 0.840 176.997 176.300 -0.238 0.000 0.956 14 R CA 0.344 56.313 56.100 -0.217 0.000 1.064 14 R CB 0.161 30.374 30.300 -0.145 0.000 1.049 14 R HN 0.422 nan 8.270 nan 0.000 0.534 15 T N -0.464 113.982 114.554 -0.179 0.000 2.907 15 T HA 0.216 4.565 4.350 -0.002 0.000 0.292 15 T C 0.817 175.431 174.700 -0.143 0.000 1.043 15 T CA -0.806 61.196 62.100 -0.164 0.000 1.003 15 T CB 1.292 70.090 68.868 -0.116 0.000 1.084 15 T HN -0.153 nan 8.240 nan 0.000 0.483 16 L N 2.642 123.782 121.223 -0.138 0.000 2.089 16 L HA -0.089 4.250 4.340 -0.002 0.000 0.213 16 L C 2.172 178.990 176.870 -0.088 0.000 1.079 16 L CA 1.898 56.670 54.840 -0.113 0.000 0.758 16 L CB -1.377 40.620 42.059 -0.102 0.000 0.891 16 L HN 0.773 nan 8.230 nan 0.000 0.433 17 D N -0.402 119.953 120.400 -0.076 0.000 2.228 17 D HA -0.189 4.449 4.640 -0.002 0.000 0.203 17 D C 2.053 178.321 176.300 -0.053 0.000 0.988 17 D CA 0.969 54.935 54.000 -0.057 0.000 0.864 17 D CB 0.093 40.862 40.800 -0.050 0.000 0.928 17 D HN 0.459 nan 8.370 nan 0.000 0.469 18 E N -0.617 119.542 120.200 -0.067 0.000 2.474 18 E HA 0.047 4.396 4.350 -0.002 0.000 0.194 18 E C -0.191 176.372 176.600 -0.063 0.000 1.041 18 E CA -0.061 56.301 56.400 -0.063 0.000 0.874 18 E CB 0.927 30.581 29.700 -0.077 0.000 0.914 18 E HN 0.046 nan 8.360 nan 0.000 0.498 19 V N 2.250 122.126 119.914 -0.063 0.000 2.389 19 V HA 0.092 4.211 4.120 -0.002 0.000 0.264 19 V C 0.309 176.399 176.094 -0.006 0.000 1.049 19 V CA -0.214 62.061 62.300 -0.041 0.000 0.932 19 V CB 1.147 32.948 31.823 -0.037 0.000 1.011 19 V HN -0.106 nan 8.190 nan 0.000 0.475 20 V N 5.193 125.131 119.914 0.039 0.000 2.973 20 V HA 0.785 4.904 4.120 -0.002 0.000 0.314 20 V C 1.357 177.516 176.094 0.108 0.000 1.066 20 V CA 0.965 63.309 62.300 0.074 0.000 1.021 20 V CB 1.432 33.319 31.823 0.107 0.000 1.076 20 V HN 1.151 nan 8.190 nan 0.000 0.462 21 G N 2.616 111.460 108.800 0.073 0.000 2.245 21 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.264 21 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.264 21 G C 0.397 175.308 174.900 0.017 0.000 0.985 21 G CA 0.570 45.705 45.100 0.058 0.000 0.625 21 G HN 0.711 nan 8.290 nan 0.000 0.536 22 Q N 0.554 120.346 119.800 -0.014 0.000 2.182 22 Q HA 0.189 4.528 4.340 -0.002 0.000 0.270 22 Q C 0.952 176.877 176.000 -0.124 0.000 0.861 22 Q CA -0.065 55.678 55.803 -0.100 0.000 1.098 22 Q CB 0.468 29.100 28.738 -0.176 0.000 1.188 22 Q HN 0.489 nan 8.270 nan 0.000 0.464 23 D N 1.782 122.141 120.400 -0.069 0.000 2.160 23 D HA -0.265 4.374 4.640 -0.002 0.000 0.189 23 D C 1.543 177.801 176.300 -0.069 0.000 1.003 23 D CA 1.277 55.241 54.000 -0.059 0.000 0.846 23 D CB 0.315 41.096 40.800 -0.032 0.000 0.949 23 D HN 0.352 nan 8.370 nan 0.000 0.446 24 E N 0.440 120.602 120.200 -0.063 0.000 2.149 24 E HA -0.227 4.122 4.350 -0.002 0.000 0.215 24 E C 2.198 178.762 176.600 -0.059 0.000 1.055 24 E CA 1.538 57.907 56.400 -0.052 0.000 0.870 24 E CB -0.135 29.533 29.700 -0.053 0.000 0.764 24 E HN 0.147 nan 8.360 nan 0.000 0.463 25 V N 0.434 120.253 119.914 -0.159 0.000 2.331 25 V HA -0.182 3.937 4.120 -0.002 0.000 0.242 25 V C 2.509 178.482 176.094 -0.201 0.000 1.034 25 V CA 1.445 63.618 62.300 -0.211 0.000 1.027 25 V CB -0.349 31.107 31.823 -0.612 0.000 0.667 25 V HN 0.209 nan 8.190 nan 0.000 0.457 26 I N -0.333 120.108 120.570 -0.216 0.000 2.252 26 I HA -0.283 3.886 4.170 -0.002 0.000 0.245 26 I C 2.671 178.744 176.117 -0.073 0.000 1.102 26 I CA 1.473 62.677 61.300 -0.160 0.000 1.385 26 I CB -0.386 37.531 38.000 -0.139 0.000 1.064 26 I HN 0.334 nan 8.210 nan 0.000 0.414 27 Q N 0.480 120.251 119.800 -0.048 0.000 2.133 27 Q HA -0.297 4.042 4.340 -0.002 0.000 0.208 27 Q C 2.216 178.226 176.000 0.017 0.000 0.991 27 Q CA 2.345 58.139 55.803 -0.015 0.000 0.867 27 Q CB -0.162 28.569 28.738 -0.011 0.000 0.911 27 Q HN 0.560 nan 8.270 nan 0.000 0.417 28 R N -0.717 119.814 120.500 0.052 0.000 2.254 28 R HA 0.023 4.362 4.340 -0.002 0.000 0.195 28 R C 1.756 178.198 176.300 0.236 0.000 0.957 28 R CA 0.300 56.477 56.100 0.130 0.000 1.024 28 R CB -0.152 30.257 30.300 0.182 0.000 0.952 28 R HN 0.106 nan 8.270 nan 0.000 0.484 29 L N 1.112 122.404 121.223 0.115 0.000 2.313 29 L HA 0.140 4.479 4.340 -0.002 0.000 0.214 29 L C 1.731 178.676 176.870 0.125 0.000 1.119 29 L CA 1.509 56.394 54.840 0.075 0.000 0.809 29 L CB -0.035 41.870 42.059 -0.256 0.000 0.933 29 L HN 0.096 nan 8.230 nan 0.000 0.449 30 K N -0.841 119.597 120.400 0.063 0.000 2.097 30 K HA -0.016 4.303 4.320 -0.002 0.000 0.205 30 K C 1.745 178.380 176.600 0.059 0.000 1.050 30 K CA 1.024 57.334 56.287 0.039 0.000 0.938 30 K CB -0.491 32.010 32.500 0.002 0.000 0.718 30 K HN 0.431 nan 8.250 nan 0.000 0.442 31 G N -0.830 107.999 108.800 0.048 0.000 2.916 31 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.205 31 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.205 31 G C 0.493 175.303 174.900 -0.150 0.000 1.163 31 G CA 0.430 45.498 45.100 -0.053 0.000 0.821 31 G HN 0.295 nan 8.290 nan 0.000 0.515 32 Y N -0.921 119.399 120.300 0.033 0.000 2.481 32 Y HA 0.168 4.716 4.550 -0.002 0.000 0.247 32 Y C 2.240 178.176 175.900 0.060 0.000 1.151 32 Y CA 0.103 58.234 58.100 0.053 0.000 1.238 32 Y CB 0.866 39.374 38.460 0.080 0.000 1.179 32 Y HN 0.138 nan 8.280 nan 0.000 0.524 33 V N -3.739 116.263 119.914 0.146 0.000 3.263 33 V HA 0.071 4.190 4.120 -0.002 0.000 0.248 33 V C 1.456 177.589 176.094 0.065 0.000 1.145 33 V CA 0.957 63.313 62.300 0.094 0.000 1.107 33 V CB 0.134 31.975 31.823 0.031 0.000 0.797 33 V HN 0.161 nan 8.190 nan 0.000 0.467 34 E N 1.061 121.284 120.200 0.037 0.000 2.107 34 E HA -0.067 4.281 4.350 -0.002 0.000 0.191 34 E C 2.282 178.896 176.600 0.023 0.000 0.982 34 E CA 1.338 57.749 56.400 0.019 0.000 0.809 34 E CB -0.044 29.654 29.700 -0.004 0.000 0.756 34 E HN 0.600 nan 8.360 nan 0.000 0.459 35 R N 0.386 120.896 120.500 0.016 0.000 2.254 35 R HA 0.111 4.450 4.340 -0.002 0.000 0.195 35 R C 0.131 176.456 176.300 0.042 0.000 0.957 35 R CA 0.105 56.208 56.100 0.004 0.000 1.024 35 R CB 0.155 30.427 30.300 -0.048 0.000 0.952 35 R HN -0.087 nan 8.270 nan 0.000 0.484 36 K N 1.277 121.746 120.400 0.115 0.000 3.244 36 K HA -0.144 4.175 4.320 -0.002 0.000 0.270 36 K C -1.010 175.564 176.600 -0.042 0.000 1.016 36 K CA 0.275 56.709 56.287 0.245 0.000 0.754 36 K CB -1.157 31.536 32.500 0.321 0.000 1.326 36 K HN 0.177 nan 8.250 nan 0.000 0.465 37 N N 0.909 119.599 118.700 -0.016 0.000 2.321 37 N HA 0.474 5.213 4.740 -0.002 0.000 0.299 37 N C -0.911 174.676 175.510 0.129 0.000 1.048 37 N CA -0.495 52.465 53.050 -0.151 0.000 0.836 37 N CB 1.210 39.706 38.487 0.015 0.000 1.269 37 N HN 0.059 nan 8.380 nan 0.000 0.486 38 I N 3.574 124.106 120.570 -0.064 0.000 2.531 38 I HA 0.288 4.457 4.170 -0.002 0.000 0.283 38 I C -2.496 173.615 176.117 -0.010 0.000 1.083 38 I CA -1.891 59.465 61.300 0.094 0.000 1.071 38 I CB 1.806 39.993 38.000 0.312 0.000 1.210 38 I HN 0.134 nan 8.210 nan 0.000 0.450 39 P HA 0.240 nan 4.420 nan 0.000 0.282 39 P C -0.350 176.953 177.300 0.005 0.000 1.249 39 P CA -0.246 62.841 63.100 -0.023 0.000 0.806 39 P CB 0.278 32.035 31.700 0.095 0.000 0.984 40 H N 1.763 120.932 119.070 0.165 0.000 3.221 40 H HA -0.089 4.465 4.556 -0.002 0.000 0.272 40 H C 0.158 175.581 175.328 0.159 0.000 0.865 40 H CA 0.330 56.491 56.048 0.188 0.000 1.419 40 H CB -0.335 29.550 29.762 0.205 0.000 1.377 40 H HN 0.236 nan 8.280 nan 0.000 0.535 41 L N 4.534 125.902 121.223 0.243 0.000 2.326 41 L HA 0.212 4.551 4.340 -0.002 0.000 0.278 41 L C 0.438 177.441 176.870 0.222 0.000 1.092 41 L CA 0.155 55.164 54.840 0.282 0.000 0.810 41 L CB 0.868 43.018 42.059 0.153 0.000 1.153 41 L HN 0.487 nan 8.230 nan 0.000 0.439 42 L N 4.147 125.596 121.223 0.376 0.000 2.319 42 L HA 0.480 4.819 4.340 -0.002 0.000 0.281 42 L C -1.159 176.140 176.870 0.715 0.000 1.005 42 L CA -0.217 54.825 54.840 0.337 0.000 0.828 42 L CB 0.686 42.859 42.059 0.191 0.000 1.227 42 L HN 0.419 nan 8.230 nan 0.000 0.415 43 F N 3.389 123.537 119.950 0.329 0.000 2.385 43 F HA 0.307 4.833 4.527 -0.002 0.000 0.360 43 F C 0.509 176.449 175.800 0.233 0.000 1.122 43 F CA -0.701 57.545 58.000 0.411 0.000 1.090 43 F CB 2.015 41.183 39.000 0.279 0.000 1.150 43 F HN 0.417 nan 8.300 nan 0.000 0.472 44 S N 3.436 119.420 115.700 0.473 0.000 2.501 44 S HA 0.949 5.417 4.470 -0.002 0.000 0.301 44 S C -0.367 174.396 174.600 0.272 0.000 1.096 44 S CA -0.178 58.186 58.200 0.273 0.000 1.063 44 S CB 1.817 65.155 63.200 0.231 0.000 1.042 44 S HN 1.023 nan 8.310 nan 0.000 0.494 45 G N 3.015 111.877 108.800 0.104 0.000 2.339 45 G HA2 0.332 4.291 3.960 -0.002 0.000 0.302 45 G HA3 0.332 4.291 3.960 -0.002 0.000 0.302 45 G C -3.553 171.326 174.900 -0.035 0.000 1.425 45 G CA -0.796 44.359 45.100 0.093 0.000 0.899 45 G HN 0.598 nan 8.290 nan 0.000 0.619 46 P HA 0.245 nan 4.420 nan 0.000 0.270 46 P C -2.556 174.726 177.300 -0.029 0.000 1.227 46 P CA -0.689 62.388 63.100 -0.039 0.000 0.788 46 P CB 0.047 31.757 31.700 0.017 0.000 0.926 47 P HA 0.147 nan 4.420 nan 0.000 0.282 47 P C 0.429 177.748 177.300 0.032 0.000 1.249 47 P CA 0.281 63.378 63.100 -0.004 0.000 0.806 47 P CB 0.385 32.084 31.700 -0.002 0.000 0.984 48 G N 1.820 110.651 108.800 0.053 0.000 2.212 48 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.255 48 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.255 48 G C 0.416 175.417 174.900 0.168 0.000 1.062 48 G CA 0.492 45.659 45.100 0.112 0.000 0.815 48 G HN 0.691 nan 8.290 nan 0.000 0.497 49 T N -3.886 110.746 114.554 0.130 0.000 2.958 49 T HA 0.515 4.864 4.350 -0.002 0.000 0.256 49 T C 1.786 176.626 174.700 0.234 0.000 0.983 49 T CA 1.294 63.515 62.100 0.202 0.000 0.924 49 T CB 1.142 70.116 68.868 0.177 0.000 1.136 49 T HN 1.995 nan 8.240 nan 0.000 0.506 50 G N 1.497 110.337 108.800 0.066 0.000 2.200 50 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.145 50 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.145 50 G C 0.680 175.491 174.900 -0.149 0.000 1.021 50 G CA 0.092 45.223 45.100 0.052 0.000 0.720 50 G HN 0.377 nan 8.290 nan 0.000 0.494 51 K N 0.132 120.212 120.400 -0.533 0.000 1.991 51 K HA -0.089 4.229 4.320 -0.002 0.000 0.212 51 K C 2.578 179.206 176.600 0.046 0.000 1.049 51 K CA 2.138 58.104 56.287 -0.534 0.000 0.932 51 K CB -0.335 31.962 32.500 -0.338 0.000 0.717 51 K HN 0.312 nan 8.250 nan 0.000 0.441 52 T N 1.063 115.600 114.554 -0.029 0.000 2.788 52 T HA -0.137 4.212 4.350 -0.002 0.000 0.268 52 T C 2.016 176.551 174.700 -0.275 0.000 1.044 52 T CA 1.264 63.170 62.100 -0.324 0.000 1.139 52 T CB -0.312 68.463 68.868 -0.154 0.000 0.867 52 T HN 0.329 nan 8.240 nan 0.000 0.454 53 A N 2.059 124.796 122.820 -0.138 0.000 1.858 53 A HA -0.149 4.170 4.320 -0.002 0.000 0.216 53 A C 2.695 180.193 177.584 -0.143 0.000 1.190 53 A CA 2.432 54.386 52.037 -0.139 0.000 0.617 53 A CB -1.404 17.541 19.000 -0.092 0.000 0.827 53 A HN 0.613 nan 8.150 nan 0.000 0.443 54 T N -2.548 111.991 114.554 -0.025 0.000 2.904 54 T HA 0.170 4.519 4.350 -0.002 0.000 0.267 54 T C 1.803 176.520 174.700 0.029 0.000 1.059 54 T CA 1.531 63.634 62.100 0.005 0.000 1.137 54 T CB -0.421 68.493 68.868 0.078 0.000 0.879 54 T HN 0.573 nan 8.240 nan 0.000 0.467 55 A N 0.651 123.539 122.820 0.113 0.000 2.119 55 A HA 0.281 4.600 4.320 -0.002 0.000 0.217 55 A C 2.237 179.596 177.584 -0.375 0.000 1.153 55 A CA 0.713 52.747 52.037 -0.004 0.000 0.692 55 A CB -0.642 18.293 19.000 -0.108 0.000 0.799 55 A HN 0.631 nan 8.150 nan 0.000 0.458 56 I N -0.736 119.531 120.570 -0.505 0.000 2.270 56 I HA -0.121 4.048 4.170 -0.002 0.000 0.239 56 I C 2.799 178.497 176.117 -0.698 0.000 1.080 56 I CA 0.930 61.761 61.300 -0.781 0.000 1.383 56 I CB -0.312 37.310 38.000 -0.630 0.000 1.097 56 I HN 0.280 nan 8.210 nan 0.000 0.420 57 A N 0.632 123.162 122.820 -0.483 0.000 2.178 57 A HA -0.135 4.184 4.320 -0.002 0.000 0.218 57 A C 2.224 179.599 177.584 -0.348 0.000 1.157 57 A CA 1.024 52.812 52.037 -0.417 0.000 0.689 57 A CB -0.534 18.299 19.000 -0.279 0.000 0.787 57 A HN 0.441 nan 8.150 nan 0.000 0.465 58 L N -1.087 119.953 121.223 -0.305 0.000 2.127 58 L HA 0.082 4.421 4.340 -0.002 0.000 0.203 58 L C 2.471 179.122 176.870 -0.366 0.000 1.080 58 L CA 1.925 56.622 54.840 -0.239 0.000 0.768 58 L CB -1.030 40.969 42.059 -0.099 0.000 0.924 58 L HN 0.368 nan 8.230 nan 0.000 0.444 59 A N -0.152 122.390 122.820 -0.463 0.000 2.066 59 A HA -0.179 4.140 4.320 -0.002 0.000 0.218 59 A C 2.367 179.587 177.584 -0.606 0.000 1.157 59 A CA 1.136 52.831 52.037 -0.570 0.000 0.670 59 A CB -0.460 18.297 19.000 -0.405 0.000 0.804 59 A HN 0.452 nan 8.150 nan 0.000 0.453 60 R N -0.600 119.495 120.500 -0.676 0.000 2.127 60 R HA -0.057 4.282 4.340 -0.002 0.000 0.217 60 R C 0.615 176.684 176.300 -0.385 0.000 1.074 60 R CA 1.192 56.845 56.100 -0.745 0.000 0.991 60 R CB -0.020 29.653 30.300 -1.045 0.000 0.895 60 R HN 0.304 nan 8.270 nan 0.000 0.450 61 D N -0.215 119.977 120.400 -0.347 0.000 2.355 61 D HA 0.010 4.649 4.640 -0.002 0.000 0.218 61 D C 1.153 177.333 176.300 -0.199 0.000 1.004 61 D CA 0.605 54.474 54.000 -0.219 0.000 0.880 61 D CB 0.467 41.160 40.800 -0.178 0.000 0.911 61 D HN 0.258 nan 8.370 nan 0.000 0.528 62 L N -1.554 119.459 121.223 -0.349 0.000 2.642 62 L HA 0.229 4.568 4.340 -0.002 0.000 0.233 62 L C 1.123 177.843 176.870 -0.251 0.000 1.077 62 L CA 0.165 54.776 54.840 -0.383 0.000 0.879 62 L CB 0.342 42.021 42.059 -0.634 0.000 1.151 62 L HN -0.035 nan 8.230 nan 0.000 0.495 63 F N -1.298 118.637 119.950 -0.026 0.000 2.727 63 F HA 0.330 4.857 4.527 -0.001 0.000 0.302 63 F C 1.886 177.731 175.800 0.076 0.000 1.107 63 F CA 0.237 58.253 58.000 0.028 0.000 1.277 63 F CB 0.613 39.667 39.000 0.090 0.000 1.079 63 F HN 0.112 nan 8.300 nan 0.000 0.594 64 G N 1.510 110.438 108.800 0.213 0.000 4.766 64 G HA2 -0.453 3.506 3.960 -0.002 0.000 0.314 64 G HA3 -0.453 3.506 3.960 -0.002 0.000 0.314 64 G C 0.799 175.858 174.900 0.265 0.000 1.427 64 G CA 0.954 46.154 45.100 0.167 0.000 1.024 64 G HN 0.334 nan 8.290 nan 0.000 0.754 65 E N 0.969 121.307 120.200 0.229 0.000 2.465 65 E HA 0.268 4.616 4.350 -0.002 0.000 0.209 65 E C 1.279 177.917 176.600 0.063 0.000 0.951 65 E CA 0.555 57.056 56.400 0.168 0.000 0.997 65 E CB 0.240 29.981 29.700 0.070 0.000 1.025 65 E HN 0.574 nan 8.360 nan 0.000 0.500 66 N N 0.939 119.709 118.700 0.117 0.000 2.546 66 N HA 0.078 4.817 4.740 -0.002 0.000 0.286 66 N C 0.473 176.014 175.510 0.050 0.000 1.259 66 N CA -0.273 52.769 53.050 -0.013 0.000 0.939 66 N CB 0.305 38.771 38.487 -0.035 0.000 1.243 66 N HN 0.291 nan 8.380 nan 0.000 0.511 67 W N 0.488 121.866 121.300 0.129 0.000 2.441 67 W HA 0.083 4.743 4.660 0.000 0.000 0.302 67 W C 1.324 177.941 176.519 0.163 0.000 1.191 67 W CA 0.169 57.664 57.345 0.251 0.000 1.327 67 W CB -0.813 28.782 29.460 0.225 0.000 1.128 67 W HN 0.060 nan 8.180 nan 0.000 0.522 68 R N 0.987 121.231 120.500 -0.427 0.000 2.133 68 R HA -0.184 4.155 4.340 -0.002 0.000 0.247 68 R C 1.767 178.019 176.300 -0.080 0.000 1.151 68 R CA 2.223 58.129 56.100 -0.324 0.000 0.971 68 R CB -0.562 29.352 30.300 -0.643 0.000 0.866 68 R HN 0.190 nan 8.270 nan 0.000 0.447 69 D N -0.185 120.152 120.400 -0.106 0.000 2.144 69 D HA -0.105 4.534 4.640 -0.002 0.000 0.199 69 D C 1.263 177.572 176.300 0.014 0.000 0.984 69 D CA 1.102 55.066 54.000 -0.060 0.000 0.834 69 D CB -0.047 40.700 40.800 -0.087 0.000 0.955 69 D HN 0.289 nan 8.370 nan 0.000 0.465 70 N N 0.208 118.952 118.700 0.074 0.000 2.418 70 N HA -0.036 4.703 4.740 -0.002 0.000 0.199 70 N C 0.592 176.230 175.510 0.213 0.000 1.044 70 N CA -0.228 52.968 53.050 0.244 0.000 0.943 70 N CB -0.837 37.686 38.487 0.059 0.000 1.154 70 N HN 0.096 nan 8.380 nan 0.000 0.467 71 F N 2.442 122.497 119.950 0.175 0.000 2.623 71 F HA 0.165 4.690 4.527 -0.002 0.000 0.383 71 F C -0.015 175.781 175.800 -0.008 0.000 1.077 71 F CA 0.184 58.260 58.000 0.127 0.000 1.268 71 F CB 0.346 39.529 39.000 0.304 0.000 1.053 71 F HN -0.034 nan 8.300 nan 0.000 0.571 72 I N 5.985 126.045 120.570 -0.850 0.000 2.607 72 I HA 0.183 4.352 4.170 -0.002 0.000 0.290 72 I C -0.769 174.889 176.117 -0.765 0.000 1.129 72 I CA -0.612 60.293 61.300 -0.658 0.000 1.042 72 I CB 1.850 39.618 38.000 -0.387 0.000 1.242 72 I HN 0.669 nan 8.210 nan 0.000 0.421 73 E N 8.203 128.141 120.200 -0.436 0.000 2.197 73 E HA 0.680 5.029 4.350 -0.002 0.000 0.281 73 E C -1.353 175.233 176.600 -0.024 0.000 0.995 73 E CA -0.519 55.820 56.400 -0.101 0.000 0.808 73 E CB 1.439 31.232 29.700 0.155 0.000 1.093 73 E HN 0.605 nan 8.360 nan 0.000 0.394 74 M N 2.665 122.267 119.600 0.004 0.000 2.421 74 M HA 0.392 4.871 4.480 -0.002 0.000 0.287 74 M C -0.968 175.327 176.300 -0.009 0.000 1.183 74 M CA -1.063 54.233 55.300 -0.008 0.000 0.916 74 M CB 1.683 34.259 32.600 -0.040 0.000 1.701 74 M HN 0.202 nan 8.290 nan 0.000 0.470 75 N N 1.741 120.442 118.700 0.002 0.000 2.475 75 N HA 0.307 5.046 4.740 -0.002 0.000 0.267 75 N C 0.264 175.758 175.510 -0.027 0.000 1.169 75 N CA 0.472 53.516 53.050 -0.009 0.000 0.947 75 N CB 1.818 40.309 38.487 0.008 0.000 1.061 75 N HN 0.910 nan 8.380 nan 0.000 0.466 76 A N 2.638 125.430 122.820 -0.048 0.000 2.251 76 A HA -0.016 4.303 4.320 -0.002 0.000 0.209 76 A C 1.738 179.300 177.584 -0.036 0.000 1.187 76 A CA 0.633 52.640 52.037 -0.050 0.000 0.823 76 A CB -0.213 18.740 19.000 -0.079 0.000 0.846 76 A HN 0.756 nan 8.150 nan 0.000 0.486 77 S N -0.961 114.723 115.700 -0.026 0.000 2.503 77 S HA 0.017 4.485 4.470 -0.002 0.000 0.217 77 S C 0.409 175.002 174.600 -0.011 0.000 0.999 77 S CA 0.266 58.455 58.200 -0.018 0.000 0.914 77 S CB -0.246 62.947 63.200 -0.012 0.000 0.782 77 S HN 0.315 nan 8.310 nan 0.000 0.520 78 D N 3.039 123.434 120.400 -0.009 0.000 2.441 78 D HA 0.176 4.815 4.640 -0.002 0.000 0.243 78 D C 0.832 177.128 176.300 -0.007 0.000 1.257 78 D CA -0.078 53.919 54.000 -0.005 0.000 1.027 78 D CB 0.618 41.416 40.800 -0.003 0.000 1.084 78 D HN 0.434 nan 8.370 nan 0.000 0.514 79 E N 2.305 122.501 120.200 -0.007 0.000 2.333 79 E HA -0.246 4.103 4.350 -0.002 0.000 0.200 79 E C 1.392 177.988 176.600 -0.006 0.000 1.010 79 E CA 0.994 57.389 56.400 -0.008 0.000 0.841 79 E CB -0.399 29.297 29.700 -0.007 0.000 0.757 79 E HN 0.544 nan 8.360 nan 0.000 0.508 80 R N 0.022 120.520 120.500 -0.004 0.000 2.393 80 R HA 0.300 4.639 4.340 -0.002 0.000 0.244 80 R C 1.300 177.600 176.300 0.000 0.000 0.920 80 R CA 0.614 56.713 56.100 -0.002 0.000 1.076 80 R CB 0.284 30.583 30.300 -0.001 0.000 1.119 80 R HN 0.200 nan 8.270 nan 0.000 0.524 81 G N 0.942 109.742 108.800 -0.000 0.000 3.062 81 G HA2 0.026 3.985 3.960 -0.002 0.000 0.228 81 G HA3 0.026 3.985 3.960 -0.002 0.000 0.228 81 G C 1.149 176.052 174.900 0.006 0.000 1.094 81 G CA -0.346 44.755 45.100 0.002 0.000 0.782 81 G HN 0.196 nan 8.290 nan 0.000 0.541 82 I N 1.184 121.756 120.570 0.003 0.000 2.286 82 I HA -0.099 4.069 4.170 -0.002 0.000 0.248 82 I C 1.118 177.250 176.117 0.024 0.000 1.115 82 I CA 1.613 62.918 61.300 0.008 0.000 1.392 82 I CB -0.093 37.903 38.000 -0.008 0.000 1.065 82 I HN 0.080 nan 8.210 nan 0.000 0.418 83 D N -0.062 120.350 120.400 0.020 0.000 2.305 83 D HA -0.043 4.596 4.640 -0.002 0.000 0.206 83 D C 2.108 178.428 176.300 0.034 0.000 0.974 83 D CA 0.577 54.594 54.000 0.029 0.000 0.871 83 D CB 0.370 41.181 40.800 0.019 0.000 0.947 83 D HN 0.288 nan 8.370 nan 0.000 0.516 84 V N 0.958 120.887 119.914 0.025 0.000 2.951 84 V HA -0.054 4.064 4.120 -0.002 0.000 0.255 84 V C 1.013 177.130 176.094 0.038 0.000 1.088 84 V CA 0.717 63.032 62.300 0.025 0.000 1.109 84 V CB 0.393 32.222 31.823 0.011 0.000 0.724 84 V HN -0.088 nan 8.190 nan 0.000 0.471 85 V N 1.544 121.479 119.914 0.035 0.000 2.370 85 V HA 0.350 4.469 4.120 -0.002 0.000 0.279 85 V C 1.210 177.338 176.094 0.057 0.000 1.280 85 V CA 0.153 62.474 62.300 0.035 0.000 1.392 85 V CB -0.049 31.777 31.823 0.005 0.000 1.464 85 V HN 0.421 nan 8.190 nan 0.000 0.525 86 R N -0.161 120.390 120.500 0.086 0.000 2.369 86 R HA 0.098 4.437 4.340 -0.002 0.000 0.210 86 R C 1.784 178.158 176.300 0.122 0.000 0.881 86 R CA 0.222 56.387 56.100 0.109 0.000 1.031 86 R CB 0.278 30.646 30.300 0.113 0.000 1.184 86 R HN 0.643 nan 8.270 nan 0.000 0.581 87 H N 0.668 119.755 119.070 0.029 0.000 2.529 87 H HA 0.021 4.575 4.556 -0.003 0.000 0.277 87 H C 1.656 176.991 175.328 0.011 0.000 0.999 87 H CA 1.362 57.423 56.048 0.022 0.000 1.256 87 H CB 0.417 30.187 29.762 0.015 0.000 1.402 87 H HN -0.026 nan 8.280 nan 0.000 0.566 88 K N 0.188 120.597 120.400 0.015 0.000 2.366 88 K HA 0.005 4.324 4.320 -0.002 0.000 0.198 88 K C 1.258 177.825 176.600 -0.055 0.000 1.044 88 K CA 0.782 57.035 56.287 -0.056 0.000 0.973 88 K CB -0.145 32.309 32.500 -0.077 0.000 0.767 88 K HN 0.278 nan 8.250 nan 0.000 0.475 89 I N 0.529 121.087 120.570 -0.019 0.000 2.716 89 I HA -0.068 4.101 4.170 -0.002 0.000 0.259 89 I C 1.506 177.562 176.117 -0.101 0.000 1.172 89 I CA 1.031 62.332 61.300 0.002 0.000 1.478 89 I CB -0.566 37.490 38.000 0.095 0.000 1.104 89 I HN 0.178 nan 8.210 nan 0.000 0.439 90 K N 0.706 121.037 120.400 -0.115 0.000 2.242 90 K HA -0.087 4.232 4.320 -0.002 0.000 0.200 90 K C 1.904 178.394 176.600 -0.182 0.000 1.050 90 K CA 0.511 56.706 56.287 -0.152 0.000 0.981 90 K CB 0.220 32.668 32.500 -0.086 0.000 0.795 90 K HN 0.111 nan 8.250 nan 0.000 0.477 91 E N 0.962 121.036 120.200 -0.210 0.000 2.152 91 E HA -0.152 4.196 4.350 -0.002 0.000 0.192 91 E C 1.537 178.099 176.600 -0.064 0.000 0.983 91 E CA 0.921 57.232 56.400 -0.148 0.000 0.818 91 E CB -0.172 29.431 29.700 -0.162 0.000 0.758 91 E HN 0.194 nan 8.360 nan 0.000 0.467 92 F N 0.088 119.910 119.950 -0.213 0.000 2.416 92 F HA 0.294 4.819 4.527 -0.003 0.000 0.296 92 F C 1.843 177.504 175.800 -0.231 0.000 1.099 92 F CA 1.036 58.914 58.000 -0.203 0.000 1.427 92 F CB -0.125 38.756 39.000 -0.198 0.000 1.079 92 F HN 0.138 nan 8.300 nan 0.000 0.536 93 A N -0.237 122.371 122.820 -0.353 0.000 2.095 93 A HA 0.092 4.411 4.320 -0.002 0.000 0.212 93 A C 2.259 179.672 177.584 -0.285 0.000 1.162 93 A CA 0.367 52.111 52.037 -0.488 0.000 0.753 93 A CB -0.469 17.973 19.000 -0.930 0.000 0.840 93 A HN 0.334 nan 8.150 nan 0.000 0.468 94 R N 0.489 120.868 120.500 -0.202 0.000 2.161 94 R HA -0.018 4.321 4.340 -0.002 0.000 0.213 94 R C 0.071 176.298 176.300 -0.121 0.000 1.055 94 R CA 1.168 57.199 56.100 -0.115 0.000 0.996 94 R CB -0.088 30.166 30.300 -0.076 0.000 0.901 94 R HN 0.519 nan 8.270 nan 0.000 0.456 95 T N -0.346 114.109 114.554 -0.164 0.000 2.737 95 T HA 0.523 4.872 4.350 -0.002 0.000 0.296 95 T C -0.014 174.565 174.700 -0.203 0.000 0.922 95 T CA -0.636 61.369 62.100 -0.158 0.000 1.079 95 T CB 1.620 70.402 68.868 -0.142 0.000 0.892 95 T HN 0.177 nan 8.240 nan 0.000 0.514 96 A N 5.329 128.064 122.820 -0.141 0.000 2.401 96 A HA 0.548 4.867 4.320 -0.002 0.000 0.259 96 A C -2.143 175.351 177.584 -0.150 0.000 1.103 96 A CA -1.790 50.170 52.037 -0.128 0.000 0.789 96 A CB -0.481 18.478 19.000 -0.069 0.000 1.035 96 A HN 0.656 nan 8.150 nan 0.000 0.491 97 P HA 0.035 nan 4.420 nan 0.000 0.255 97 P C -0.673 176.549 177.300 -0.130 0.000 1.173 97 P CA 0.427 63.398 63.100 -0.214 0.000 0.780 97 P CB -0.230 31.357 31.700 -0.187 0.000 0.758 98 I N 3.315 123.802 120.570 -0.137 0.000 2.576 98 I HA 0.278 4.446 4.170 -0.002 0.000 0.288 98 I C 1.625 177.711 176.117 -0.053 0.000 1.126 98 I CA 1.308 62.558 61.300 -0.083 0.000 1.362 98 I CB -0.654 37.297 38.000 -0.082 0.000 1.419 98 I HN 0.667 nan 8.210 nan 0.000 0.533 99 G N 4.207 112.992 108.800 -0.024 0.000 3.154 99 G HA2 0.161 4.120 3.960 -0.002 0.000 0.114 99 G HA3 0.161 4.120 3.960 -0.002 0.000 0.114 99 G C 0.534 175.444 174.900 0.017 0.000 2.421 99 G CA -0.039 45.063 45.100 0.002 0.000 1.271 99 G HN 1.004 nan 8.290 nan 0.000 0.371 100 G N -0.026 108.794 108.800 0.033 0.000 5.181 100 G HA2 0.652 4.611 3.960 -0.002 0.000 0.208 100 G HA3 0.652 4.611 3.960 -0.002 0.000 0.208 100 G C -0.126 174.822 174.900 0.080 0.000 0.786 100 G CA 1.405 46.534 45.100 0.048 0.000 0.803 100 G HN 1.722 nan 8.290 nan 0.000 0.404 101 A N 0.442 123.315 122.820 0.089 0.000 2.355 101 A HA 0.923 5.242 4.320 -0.002 0.000 0.324 101 A C -1.560 176.122 177.584 0.163 0.000 1.117 101 A CA -1.536 50.593 52.037 0.153 0.000 0.785 101 A CB 2.030 21.127 19.000 0.163 0.000 1.254 101 A HN -0.025 nan 8.150 nan 0.000 0.453 102 P HA 0.128 nan 4.420 nan 0.000 0.220 102 P C 0.015 177.511 177.300 0.326 0.000 1.154 102 P CA 0.787 64.059 63.100 0.286 0.000 0.830 102 P CB -0.015 31.847 31.700 0.270 0.000 0.803 103 F N -1.885 118.106 119.950 0.069 0.000 2.618 103 F HA 0.784 5.310 4.527 -0.002 0.000 0.332 103 F C -0.190 175.673 175.800 0.105 0.000 1.061 103 F CA -1.459 56.575 58.000 0.056 0.000 0.974 103 F CB 1.660 40.706 39.000 0.077 0.000 1.310 103 F HN -0.498 nan 8.300 nan 0.000 0.491 104 K N 1.274 121.710 120.400 0.061 0.000 2.508 104 K HA 0.652 4.971 4.320 -0.002 0.000 0.260 104 K C -1.684 175.115 176.600 0.332 0.000 0.949 104 K CA -0.763 55.532 56.287 0.014 0.000 0.834 104 K CB 3.243 35.309 32.500 -0.724 0.000 1.365 104 K HN 0.630 nan 8.250 nan 0.000 0.437 105 I N 2.588 123.537 120.570 0.632 0.000 2.569 105 I HA 0.470 4.639 4.170 -0.002 0.000 0.296 105 I C -0.835 175.390 176.117 0.180 0.000 1.028 105 I CA -0.854 60.704 61.300 0.429 0.000 1.082 105 I CB 1.719 39.994 38.000 0.458 0.000 1.264 105 I HN 0.371 nan 8.210 nan 0.000 0.429 106 I N 5.281 125.813 120.570 -0.062 0.000 2.499 106 I HA 0.312 4.481 4.170 -0.002 0.000 0.288 106 I C -1.029 175.058 176.117 -0.050 0.000 1.048 106 I CA -0.488 60.645 61.300 -0.277 0.000 1.062 106 I CB 1.985 39.707 38.000 -0.463 0.000 1.238 106 I HN 0.336 nan 8.210 nan 0.000 0.426 107 F N 7.487 127.263 119.950 -0.290 0.000 2.404 107 F HA 0.643 5.168 4.527 -0.003 0.000 0.339 107 F C -1.017 174.746 175.800 -0.061 0.000 1.105 107 F CA -0.688 57.252 58.000 -0.101 0.000 1.087 107 F CB 1.230 40.216 39.000 -0.024 0.000 1.143 107 F HN 0.250 nan 8.300 nan 0.000 0.491 108 L N 6.296 127.111 121.223 -0.680 0.000 2.454 108 L HA 0.318 4.656 4.340 -0.002 0.000 0.258 108 L C -0.783 175.709 176.870 -0.630 0.000 1.025 108 L CA -0.387 54.186 54.840 -0.444 0.000 0.901 108 L CB 0.310 42.262 42.059 -0.179 0.000 1.210 108 L HN 0.547 nan 8.230 nan 0.000 0.457 109 D N 2.801 122.897 120.400 -0.507 0.000 2.382 109 D HA 0.118 4.757 4.640 -0.002 0.000 0.240 109 D C 0.414 176.624 176.300 -0.150 0.000 1.146 109 D CA 0.619 54.452 54.000 -0.279 0.000 0.897 109 D CB 0.920 41.731 40.800 0.019 0.000 1.197 109 D HN 0.502 nan 8.370 nan 0.000 0.432 110 E N 0.426 120.567 120.200 -0.098 0.000 2.637 110 E HA -0.286 4.063 4.350 -0.002 0.000 0.265 110 E C 0.855 177.414 176.600 -0.067 0.000 1.073 110 E CA 0.652 57.015 56.400 -0.061 0.000 0.778 110 E CB -1.695 27.985 29.700 -0.033 0.000 1.362 110 E HN 0.519 nan 8.360 nan 0.000 0.413 111 A N 1.693 124.457 122.820 -0.094 0.000 1.917 111 A HA -0.217 4.102 4.320 -0.002 0.000 0.219 111 A C 1.599 179.155 177.584 -0.048 0.000 1.182 111 A CA 1.842 53.829 52.037 -0.083 0.000 0.633 111 A CB -0.341 18.599 19.000 -0.099 0.000 0.819 111 A HN 0.419 nan 8.150 nan 0.000 0.448 112 D N -0.306 120.076 120.400 -0.029 0.000 2.644 112 D HA 0.298 4.936 4.640 -0.002 0.000 0.252 112 D C 0.707 177.009 176.300 0.003 0.000 1.254 112 D CA 0.728 54.727 54.000 -0.001 0.000 0.884 112 D CB 0.014 40.828 40.800 0.023 0.000 1.034 112 D HN 0.349 nan 8.370 nan 0.000 0.473 113 A N 0.032 122.845 122.820 -0.010 0.000 2.390 113 A HA 0.267 4.585 4.320 -0.002 0.000 0.225 113 A C 0.798 178.377 177.584 -0.008 0.000 1.232 113 A CA -0.322 51.712 52.037 -0.005 0.000 0.964 113 A CB 0.324 19.319 19.000 -0.009 0.000 1.064 113 A HN 0.253 nan 8.150 nan 0.000 0.525 114 L N 1.696 122.909 121.223 -0.016 0.000 2.334 114 L HA 0.375 4.714 4.340 -0.002 0.000 0.277 114 L C 0.943 177.804 176.870 -0.016 0.000 1.075 114 L CA -0.474 54.354 54.840 -0.020 0.000 0.804 114 L CB 1.551 43.590 42.059 -0.033 0.000 1.174 114 L HN 0.341 nan 8.230 nan 0.000 0.438 115 T N -0.700 113.846 114.554 -0.014 0.000 2.868 115 T HA 0.324 4.673 4.350 -0.002 0.000 0.292 115 T C 1.381 176.070 174.700 -0.018 0.000 1.028 115 T CA -0.184 61.909 62.100 -0.012 0.000 1.059 115 T CB 1.397 70.259 68.868 -0.009 0.000 0.991 115 T HN 0.679 nan 8.240 nan 0.000 0.531 116 A N 1.829 124.639 122.820 -0.017 0.000 1.969 116 A HA -0.301 4.018 4.320 -0.002 0.000 0.223 116 A C 1.778 179.346 177.584 -0.028 0.000 1.218 116 A CA 2.739 54.763 52.037 -0.022 0.000 0.667 116 A CB -1.515 17.475 19.000 -0.017 0.000 0.826 116 A HN 0.988 nan 8.150 nan 0.000 0.472 117 D N -0.205 120.180 120.400 -0.024 0.000 2.081 117 D HA 0.033 4.672 4.640 -0.002 0.000 0.194 117 D C 2.282 178.561 176.300 -0.034 0.000 0.986 117 D CA 1.823 55.807 54.000 -0.026 0.000 0.837 117 D CB -0.499 40.290 40.800 -0.019 0.000 0.985 117 D HN 0.477 nan 8.370 nan 0.000 0.448 118 A N 0.657 123.456 122.820 -0.035 0.000 2.032 118 A HA -0.282 4.037 4.320 -0.002 0.000 0.221 118 A C 2.022 179.566 177.584 -0.066 0.000 1.165 118 A CA 1.521 53.532 52.037 -0.043 0.000 0.645 118 A CB -0.662 18.315 19.000 -0.039 0.000 0.807 118 A HN 0.265 nan 8.150 nan 0.000 0.453 119 Q N -0.518 119.241 119.800 -0.069 0.000 2.135 119 Q HA -0.174 4.165 4.340 -0.002 0.000 0.204 119 Q C 2.429 178.364 176.000 -0.109 0.000 0.981 119 Q CA 1.430 57.177 55.803 -0.093 0.000 0.856 119 Q CB -0.503 28.191 28.738 -0.074 0.000 0.902 119 Q HN 0.700 nan 8.270 nan 0.000 0.425 120 A N 1.785 124.557 122.820 -0.080 0.000 1.908 120 A HA -0.133 4.186 4.320 -0.002 0.000 0.218 120 A C 2.414 179.945 177.584 -0.089 0.000 1.181 120 A CA 1.713 53.704 52.037 -0.077 0.000 0.627 120 A CB -0.844 18.126 19.000 -0.051 0.000 0.818 120 A HN 0.411 nan 8.150 nan 0.000 0.445 121 A N -0.960 121.812 122.820 -0.078 0.000 2.139 121 A HA -0.066 4.252 4.320 -0.002 0.000 0.221 121 A C 2.037 179.563 177.584 -0.096 0.000 1.159 121 A CA 1.580 53.579 52.037 -0.063 0.000 0.662 121 A CB -0.578 18.399 19.000 -0.039 0.000 0.796 121 A HN 0.528 nan 8.150 nan 0.000 0.463 122 L N -0.887 120.222 121.223 -0.191 0.000 2.046 122 L HA -0.115 4.224 4.340 -0.002 0.000 0.208 122 L C 2.545 179.273 176.870 -0.238 0.000 1.077 122 L CA 1.969 56.595 54.840 -0.356 0.000 0.747 122 L CB -0.300 41.452 42.059 -0.511 0.000 0.896 122 L HN 0.421 nan 8.230 nan 0.000 0.432 123 R N -0.603 119.798 120.500 -0.165 0.000 2.120 123 R HA -0.098 4.241 4.340 -0.002 0.000 0.234 123 R C 1.689 177.953 176.300 -0.060 0.000 1.123 123 R CA 1.134 57.165 56.100 -0.115 0.000 0.975 123 R CB -0.022 30.224 30.300 -0.090 0.000 0.866 123 R HN 0.264 nan 8.270 nan 0.000 0.446 124 R N -0.592 119.882 120.500 -0.043 0.000 2.404 124 R HA 0.032 4.371 4.340 -0.002 0.000 0.236 124 R C 0.370 176.646 176.300 -0.040 0.000 1.044 124 R CA 0.993 57.070 56.100 -0.039 0.000 1.133 124 R CB 0.463 30.747 30.300 -0.026 0.000 1.142 124 R HN 0.307 nan 8.270 nan 0.000 0.512 125 T N -4.996 109.579 114.554 0.036 0.000 3.186 125 T HA 0.224 4.572 4.350 -0.002 0.000 0.292 125 T C 1.378 176.267 174.700 0.315 0.000 0.915 125 T CA -0.387 61.829 62.100 0.194 0.000 0.902 125 T CB 0.174 69.361 68.868 0.531 0.000 1.192 125 T HN -0.049 nan 8.240 nan 0.000 0.563 126 M N 1.204 120.900 119.600 0.159 0.000 2.257 126 M HA 0.273 4.752 4.480 -0.002 0.000 0.260 126 M C 2.254 178.674 176.300 0.200 0.000 1.102 126 M CA 1.243 56.674 55.300 0.218 0.000 1.169 126 M CB -0.148 32.419 32.600 -0.054 0.000 1.323 126 M HN 0.161 nan 8.290 nan 0.000 0.447 127 E N 0.067 120.307 120.200 0.067 0.000 2.274 127 E HA -0.119 4.230 4.350 -0.002 0.000 0.194 127 E C 1.795 178.377 176.600 -0.030 0.000 0.996 127 E CA 0.834 57.254 56.400 0.033 0.000 0.840 127 E CB 0.135 29.838 29.700 0.005 0.000 0.772 127 E HN 0.355 nan 8.360 nan 0.000 0.491 128 M N -0.714 118.800 119.600 -0.143 0.000 2.486 128 M HA -0.017 4.462 4.480 -0.002 0.000 0.264 128 M C -0.243 175.830 176.300 -0.378 0.000 1.125 128 M CA 0.940 56.033 55.300 -0.344 0.000 1.144 128 M CB 0.690 32.940 32.600 -0.584 0.000 1.353 128 M HN -0.072 nan 8.290 nan 0.000 0.466 129 Y N -0.551 119.832 120.300 0.139 0.000 2.748 129 Y HA 0.324 4.874 4.550 -0.001 0.000 0.359 129 Y C 0.682 176.697 175.900 0.193 0.000 1.030 129 Y CA -0.728 57.458 58.100 0.144 0.000 1.169 129 Y CB 0.324 38.873 38.460 0.147 0.000 1.127 129 Y HN 0.146 nan 8.280 nan 0.000 0.644 130 S N -0.973 114.875 115.700 0.246 0.000 2.666 130 S HA 0.187 4.656 4.470 -0.002 0.000 0.239 130 S C 0.689 175.351 174.600 0.103 0.000 1.031 130 S CA -0.463 57.837 58.200 0.166 0.000 1.015 130 S CB 0.172 63.458 63.200 0.143 0.000 0.981 130 S HN 0.485 nan 8.310 nan 0.000 0.547 131 K N 1.497 121.973 120.400 0.126 0.000 2.399 131 K HA 0.296 4.615 4.320 -0.002 0.000 0.204 131 K C 0.972 177.642 176.600 0.116 0.000 1.023 131 K CA 0.570 56.915 56.287 0.097 0.000 1.127 131 K CB 0.623 33.169 32.500 0.077 0.000 0.856 131 K HN 0.520 nan 8.250 nan 0.000 0.514 132 S N -2.106 113.680 115.700 0.143 0.000 3.718 132 S HA 0.112 4.581 4.470 -0.002 0.000 0.238 132 S C 0.439 175.043 174.600 0.006 0.000 1.136 132 S CA -0.480 57.753 58.200 0.055 0.000 0.950 132 S CB 0.254 63.460 63.200 0.011 0.000 1.096 132 S HN 0.105 nan 8.310 nan 0.000 0.467 133 C N 2.110 121.473 119.300 0.105 0.000 2.358 133 C HA 0.929 5.387 4.460 -0.002 0.000 0.354 133 C C -0.076 175.025 174.990 0.185 0.000 1.183 133 C CA -0.292 58.788 59.018 0.102 0.000 2.150 133 C CB 1.299 29.115 27.740 0.127 0.000 2.361 133 C HN 0.685 nan 8.230 nan 0.000 0.535 134 R N 0.670 121.240 120.500 0.117 0.000 2.604 134 R HA 0.568 4.907 4.340 -0.002 0.000 0.270 134 R C -1.833 174.509 176.300 0.071 0.000 1.052 134 R CA -0.207 55.979 56.100 0.143 0.000 0.902 134 R CB 1.027 31.429 30.300 0.171 0.000 1.233 134 R HN 0.579 nan 8.270 nan 0.000 0.455 135 F N 3.028 123.250 119.950 0.453 0.000 2.480 135 F HA 0.589 5.115 4.527 -0.002 0.000 0.329 135 F C 0.117 176.010 175.800 0.154 0.000 1.091 135 F CA -0.647 57.511 58.000 0.263 0.000 0.972 135 F CB 1.419 40.534 39.000 0.192 0.000 1.150 135 F HN 0.160 nan 8.300 nan 0.000 0.467 136 I N 4.625 125.328 120.570 0.222 0.000 2.389 136 I HA 0.325 4.494 4.170 -0.002 0.000 0.288 136 I C -1.026 174.997 176.117 -0.157 0.000 0.999 136 I CA -0.504 60.796 61.300 -0.000 0.000 1.129 136 I CB 1.440 39.415 38.000 -0.042 0.000 1.288 136 I HN 0.338 nan 8.210 nan 0.000 0.444 137 L N 5.523 126.655 121.223 -0.151 0.000 2.276 137 L HA 0.381 4.720 4.340 -0.002 0.000 0.286 137 L C 0.293 177.081 176.870 -0.137 0.000 1.024 137 L CA -0.263 54.469 54.840 -0.180 0.000 0.826 137 L CB 1.563 43.582 42.059 -0.066 0.000 1.211 137 L HN 0.563 nan 8.230 nan 0.000 0.422 138 S N 3.148 118.680 115.700 -0.279 0.000 2.525 138 S HA 0.652 5.121 4.470 -0.002 0.000 0.278 138 S C -0.336 174.232 174.600 -0.053 0.000 1.234 138 S CA -0.555 57.603 58.200 -0.070 0.000 1.058 138 S CB 0.645 63.805 63.200 -0.067 0.000 0.983 138 S HN 0.790 nan 8.310 nan 0.000 0.495 139 C N 4.101 123.409 119.300 0.012 0.000 3.170 139 C HA 0.586 5.045 4.460 -0.002 0.000 0.319 139 C C 1.186 176.144 174.990 -0.052 0.000 1.260 139 C CA -0.928 58.081 59.018 -0.015 0.000 1.374 139 C CB 0.715 28.466 27.740 0.018 0.000 1.739 139 C HN 0.825 nan 8.230 nan 0.000 0.479 140 N N -0.124 118.486 118.700 -0.150 0.000 2.106 140 N HA 0.056 4.794 4.740 -0.002 0.000 0.188 140 N C -0.294 174.888 175.510 -0.547 0.000 1.029 140 N CA 1.403 54.213 53.050 -0.401 0.000 0.848 140 N CB -0.158 38.003 38.487 -0.542 0.000 1.007 140 N HN 0.849 nan 8.380 nan 0.000 0.423 141 Y N -1.520 118.811 120.300 0.051 0.000 2.457 141 Y HA 0.318 4.867 4.550 -0.002 0.000 0.343 141 Y C 0.942 176.872 175.900 0.050 0.000 0.994 141 Y CA -0.871 57.261 58.100 0.053 0.000 1.031 141 Y CB 1.867 40.349 38.460 0.036 0.000 1.246 141 Y HN -0.390 nan 8.280 nan 0.000 0.449 142 V N 1.212 121.256 119.914 0.216 0.000 2.343 142 V HA -0.279 3.840 4.120 -0.002 0.000 0.247 142 V C 2.229 178.388 176.094 0.107 0.000 1.051 142 V CA 2.589 64.970 62.300 0.136 0.000 1.036 142 V CB -0.303 31.588 31.823 0.113 0.000 0.654 142 V HN 0.974 nan 8.190 nan 0.000 0.451 143 S N -0.050 115.715 115.700 0.109 0.000 2.423 143 S HA -0.295 4.174 4.470 -0.002 0.000 0.238 143 S C 1.924 176.558 174.600 0.057 0.000 1.028 143 S CA 2.026 60.261 58.200 0.059 0.000 1.000 143 S CB -0.404 62.808 63.200 0.019 0.000 0.797 143 S HN 0.551 nan 8.310 nan 0.000 0.487 144 R N -0.085 120.471 120.500 0.095 0.000 2.334 144 R HA 0.464 4.803 4.340 -0.002 0.000 0.220 144 R C -0.447 175.881 176.300 0.046 0.000 0.917 144 R CA 0.103 56.249 56.100 0.076 0.000 1.073 144 R CB 0.032 30.406 30.300 0.122 0.000 1.056 144 R HN 0.467 nan 8.270 nan 0.000 0.506 145 I N 2.484 123.077 120.570 0.039 0.000 2.354 145 I HA 0.238 4.407 4.170 -0.002 0.000 0.286 145 I C 0.254 176.374 176.117 0.005 0.000 1.007 145 I CA -1.167 60.142 61.300 0.015 0.000 1.167 145 I CB 1.352 39.361 38.000 0.014 0.000 1.320 145 I HN 0.057 nan 8.210 nan 0.000 0.458 146 I N 2.763 123.329 120.570 -0.007 0.000 2.948 146 I HA -0.024 4.145 4.170 -0.002 0.000 0.303 146 I C 1.397 177.507 176.117 -0.012 0.000 1.224 146 I CA 0.076 61.370 61.300 -0.010 0.000 1.442 146 I CB 0.637 38.626 38.000 -0.018 0.000 1.328 146 I HN 0.663 nan 8.210 nan 0.000 0.578 147 E N 5.571 125.766 120.200 -0.009 0.000 2.070 147 E HA -0.157 4.191 4.350 -0.002 0.000 0.197 147 E C -0.425 176.168 176.600 -0.013 0.000 1.004 147 E CA 1.886 58.282 56.400 -0.007 0.000 0.805 147 E CB -1.482 28.216 29.700 -0.005 0.000 0.744 147 E HN 0.691 nan 8.360 nan 0.000 0.451 148 P HA -0.134 nan 4.420 nan 0.000 0.225 148 P C 1.057 178.334 177.300 -0.038 0.000 1.141 148 P CA 1.115 64.199 63.100 -0.026 0.000 0.774 148 P CB -0.126 31.555 31.700 -0.032 0.000 0.760 149 I N -1.913 118.633 120.570 -0.039 0.000 2.947 149 I HA -0.064 4.104 4.170 -0.002 0.000 0.263 149 I C 2.268 178.374 176.117 -0.019 0.000 1.130 149 I CA 0.280 61.548 61.300 -0.053 0.000 1.448 149 I CB -0.678 37.277 38.000 -0.074 0.000 1.222 149 I HN -0.182 nan 8.210 nan 0.000 0.453 150 Q N 0.759 120.557 119.800 -0.004 0.000 2.217 150 Q HA -0.239 4.099 4.340 -0.002 0.000 0.209 150 Q C 2.314 178.323 176.000 0.014 0.000 0.988 150 Q CA 1.888 57.698 55.803 0.012 0.000 0.878 150 Q CB -0.344 28.401 28.738 0.012 0.000 0.909 150 Q HN 0.365 nan 8.270 nan 0.000 0.424 151 S N 0.245 115.949 115.700 0.007 0.000 2.372 151 S HA -0.145 4.324 4.470 -0.002 0.000 0.227 151 S C 1.500 176.119 174.600 0.031 0.000 1.044 151 S CA 1.232 59.439 58.200 0.013 0.000 1.050 151 S CB 0.004 63.206 63.200 0.003 0.000 0.901 151 S HN 0.299 nan 8.310 nan 0.000 0.447 152 R N -0.804 119.717 120.500 0.035 0.000 2.515 152 R HA 0.274 4.613 4.340 -0.002 0.000 0.294 152 R C -0.802 175.584 176.300 0.144 0.000 1.021 152 R CA -0.169 55.981 56.100 0.083 0.000 1.081 152 R CB 0.034 30.367 30.300 0.055 0.000 1.263 152 R HN 0.265 nan 8.270 nan 0.000 0.557 153 C N 0.698 120.057 119.300 0.099 0.000 2.498 153 C HA 0.600 5.059 4.460 -0.002 0.000 0.316 153 C C 0.377 175.402 174.990 0.058 0.000 1.209 153 C CA -1.038 58.051 59.018 0.118 0.000 1.518 153 C CB 1.531 29.329 27.740 0.097 0.000 2.147 153 C HN 0.453 nan 8.230 nan 0.000 0.483 154 A N 3.290 126.144 122.820 0.057 0.000 2.354 154 A HA 0.580 4.899 4.320 -0.002 0.000 0.281 154 A C -0.213 177.168 177.584 -0.339 0.000 1.174 154 A CA -0.026 51.950 52.037 -0.100 0.000 0.828 154 A CB 0.226 19.222 19.000 -0.007 0.000 1.099 154 A HN 0.749 nan 8.150 nan 0.000 0.516 155 V N 2.959 122.576 119.914 -0.496 0.000 2.539 155 V HA 0.561 4.680 4.120 -0.002 0.000 0.292 155 V C -0.803 174.808 176.094 -0.804 0.000 1.045 155 V CA -0.026 62.038 62.300 -0.393 0.000 0.945 155 V CB 1.076 32.823 31.823 -0.127 0.000 0.993 155 V HN 0.701 nan 8.190 nan 0.000 0.464 156 F N 3.584 123.661 119.950 0.211 0.000 2.579 156 F HA 0.557 5.083 4.527 -0.002 0.000 0.325 156 F C 0.281 176.160 175.800 0.132 0.000 1.162 156 F CA -0.759 57.293 58.000 0.087 0.000 0.946 156 F CB 1.515 40.496 39.000 -0.032 0.000 1.211 156 F HN 0.237 nan 8.300 nan 0.000 0.447 157 R N 3.111 123.716 120.500 0.174 0.000 2.204 157 R HA 0.385 4.724 4.340 -0.002 0.000 0.341 157 R C -1.259 175.115 176.300 0.123 0.000 1.035 157 R CA -0.588 55.629 56.100 0.195 0.000 0.887 157 R CB 0.473 30.848 30.300 0.126 0.000 1.114 157 R HN 0.365 nan 8.270 nan 0.000 0.473 158 F N 2.723 122.699 119.950 0.043 0.000 2.504 158 F HA 0.136 4.662 4.527 -0.002 0.000 0.369 158 F C 1.068 176.886 175.800 0.029 0.000 1.082 158 F CA 0.080 58.087 58.000 0.012 0.000 1.216 158 F CB 0.491 39.488 39.000 -0.005 0.000 1.108 158 F HN 0.143 nan 8.300 nan 0.000 0.554 159 K N 4.992 125.480 120.400 0.146 0.000 2.098 159 K HA 0.326 4.645 4.320 -0.002 0.000 0.261 159 K C -2.455 174.208 176.600 0.106 0.000 0.987 159 K CA -1.859 54.489 56.287 0.103 0.000 0.916 159 K CB 0.726 33.256 32.500 0.049 0.000 1.039 159 K HN 0.246 nan 8.250 nan 0.000 0.455 160 P HA -0.074 nan 4.420 nan 0.000 0.264 160 P C 0.202 177.511 177.300 0.016 0.000 1.229 160 P CA -0.043 63.084 63.100 0.044 0.000 0.780 160 P CB 0.326 32.038 31.700 0.020 0.000 0.808 161 V N 6.679 126.603 119.914 0.017 0.000 2.839 161 V HA -0.108 4.010 4.120 -0.002 0.000 0.296 161 V C -1.947 174.108 176.094 -0.065 0.000 1.239 161 V CA -0.094 62.198 62.300 -0.014 0.000 1.349 161 V CB -0.714 31.083 31.823 -0.043 0.000 0.852 161 V HN 0.530 nan 8.190 nan 0.000 0.504 162 P HA 0.331 nan 4.420 nan 0.000 0.297 162 P C 0.403 177.661 177.300 -0.071 0.000 1.307 162 P CA -0.617 62.454 63.100 -0.049 0.000 0.773 162 P CB 0.599 32.286 31.700 -0.021 0.000 1.265 163 K N 0.156 120.527 120.400 -0.049 0.000 1.967 163 K HA -0.176 4.143 4.320 -0.002 0.000 0.212 163 K C 1.678 178.257 176.600 -0.035 0.000 1.044 163 K CA 1.788 58.047 56.287 -0.046 0.000 0.942 163 K CB -0.379 32.106 32.500 -0.025 0.000 0.726 163 K HN 0.250 nan 8.250 nan 0.000 0.440 164 E N 0.411 120.602 120.200 -0.015 0.000 2.150 164 E HA -0.127 4.222 4.350 -0.002 0.000 0.193 164 E C 1.751 178.359 176.600 0.014 0.000 0.985 164 E CA 1.206 57.606 56.400 0.000 0.000 0.814 164 E CB -0.210 29.493 29.700 0.004 0.000 0.752 164 E HN 0.443 nan 8.360 nan 0.000 0.466 165 A N 0.775 123.605 122.820 0.016 0.000 1.902 165 A HA -0.163 4.156 4.320 -0.002 0.000 0.217 165 A C 2.180 179.825 177.584 0.101 0.000 1.181 165 A CA 1.689 53.758 52.037 0.053 0.000 0.623 165 A CB -0.478 18.555 19.000 0.056 0.000 0.818 165 A HN 0.330 nan 8.150 nan 0.000 0.443 166 M N -0.781 118.828 119.600 0.015 0.000 2.098 166 M HA -0.058 4.421 4.480 -0.002 0.000 0.262 166 M C 2.133 178.467 176.300 0.057 0.000 1.072 166 M CA 2.200 57.479 55.300 -0.035 0.000 1.133 166 M CB -0.205 32.125 32.600 -0.450 0.000 1.344 166 M HN 0.321 nan 8.290 nan 0.000 0.414 167 K N 0.460 120.862 120.400 0.003 0.000 2.089 167 K HA -0.298 4.021 4.320 -0.002 0.000 0.210 167 K C 2.079 178.707 176.600 0.048 0.000 1.048 167 K CA 2.249 58.549 56.287 0.021 0.000 0.926 167 K CB -0.189 32.314 32.500 0.005 0.000 0.714 167 K HN 0.375 nan 8.250 nan 0.000 0.448 168 K N 0.503 120.936 120.400 0.055 0.000 1.985 168 K HA -0.238 4.081 4.320 -0.002 0.000 0.210 168 K C 2.238 178.880 176.600 0.071 0.000 1.047 168 K CA 1.817 58.137 56.287 0.054 0.000 0.932 168 K CB -0.232 32.297 32.500 0.048 0.000 0.716 168 K HN -0.047 nan 8.250 nan 0.000 0.439 169 R N 1.124 121.699 120.500 0.126 0.000 2.105 169 R HA -0.079 4.260 4.340 -0.002 0.000 0.239 169 R C 2.069 178.424 176.300 0.091 0.000 1.135 169 R CA 1.569 57.742 56.100 0.122 0.000 0.967 169 R CB -0.756 29.673 30.300 0.215 0.000 0.861 169 R HN 0.370 nan 8.270 nan 0.000 0.442 170 L N -0.241 121.074 121.223 0.152 0.000 2.046 170 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 170 L C 2.423 179.323 176.870 0.049 0.000 1.077 170 L CA 1.362 56.272 54.840 0.117 0.000 0.747 170 L CB -0.472 41.658 42.059 0.119 0.000 0.896 170 L HN 0.235 nan 8.230 nan 0.000 0.432 171 L N -0.382 120.864 121.223 0.037 0.000 2.042 171 L HA -0.245 4.094 4.340 -0.002 0.000 0.210 171 L C 2.600 179.457 176.870 -0.022 0.000 1.076 171 L CA 1.441 56.291 54.840 0.017 0.000 0.749 171 L CB -0.399 41.671 42.059 0.018 0.000 0.893 171 L HN 0.302 nan 8.230 nan 0.000 0.432 172 E N -0.010 120.167 120.200 -0.037 0.000 2.077 172 E HA -0.230 4.119 4.350 -0.002 0.000 0.193 172 E C 2.169 178.647 176.600 -0.203 0.000 0.989 172 E CA 1.165 57.525 56.400 -0.068 0.000 0.800 172 E CB -0.070 29.613 29.700 -0.029 0.000 0.746 172 E HN 0.453 nan 8.360 nan 0.000 0.452 173 I N 0.858 121.214 120.570 -0.356 0.000 2.423 173 I HA -0.267 3.902 4.170 -0.002 0.000 0.254 173 I C 2.207 177.962 176.117 -0.603 0.000 1.151 173 I CA 0.872 61.684 61.300 -0.814 0.000 1.421 173 I CB -0.972 36.702 38.000 -0.543 0.000 1.079 173 I HN 0.283 nan 8.210 nan 0.000 0.431 174 C N 0.345 119.541 119.300 -0.173 0.000 2.602 174 C HA -0.048 4.410 4.460 -0.002 0.000 0.282 174 C C 2.801 177.761 174.990 -0.049 0.000 1.313 174 C CA 0.105 59.127 59.018 0.008 0.000 1.699 174 C CB -0.676 27.134 27.740 0.116 0.000 2.124 174 C HN 0.493 nan 8.230 nan 0.000 0.509 175 E N 1.069 121.245 120.200 -0.040 0.000 2.147 175 E HA -0.250 4.098 4.350 -0.002 0.000 0.199 175 E C 1.453 178.024 176.600 -0.047 0.000 1.005 175 E CA 1.210 57.595 56.400 -0.025 0.000 0.810 175 E CB -0.079 29.612 29.700 -0.016 0.000 0.736 175 E HN 0.561 nan 8.360 nan 0.000 0.460 176 K N -0.140 120.204 120.400 -0.094 0.000 2.505 176 K HA 0.010 4.329 4.320 -0.002 0.000 0.192 176 K C 0.617 177.127 176.600 -0.150 0.000 1.025 176 K CA 0.248 56.488 56.287 -0.079 0.000 1.086 176 K CB 0.428 32.936 32.500 0.013 0.000 0.840 176 K HN 0.003 nan 8.250 nan 0.000 0.514 177 E N -0.551 119.527 120.200 -0.203 0.000 2.801 177 E HA 0.053 4.402 4.350 -0.002 0.000 0.212 177 E C -0.034 176.615 176.600 0.082 0.000 0.963 177 E CA 0.022 56.310 56.400 -0.186 0.000 1.247 177 E CB 1.400 30.590 29.700 -0.849 0.000 1.076 177 E HN 0.334 nan 8.360 nan 0.000 0.504 178 G N 1.762 110.596 108.800 0.057 0.000 2.338 178 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.296 178 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.296 178 G C 0.100 175.082 174.900 0.138 0.000 1.040 178 G CA 0.686 45.837 45.100 0.086 0.000 1.004 178 G HN 0.101 nan 8.290 nan 0.000 0.509 179 V N 0.075 120.093 119.914 0.174 0.000 2.555 179 V HA 0.504 4.623 4.120 -0.002 0.000 0.302 179 V C 0.392 176.548 176.094 0.103 0.000 1.038 179 V CA -0.806 61.601 62.300 0.178 0.000 0.887 179 V CB 2.039 34.050 31.823 0.313 0.000 0.991 179 V HN 0.337 nan 8.190 nan 0.000 0.434 180 K N 5.259 125.698 120.400 0.066 0.000 2.357 180 K HA 0.513 4.832 4.320 -0.002 0.000 0.251 180 K C -0.965 175.650 176.600 0.026 0.000 1.069 180 K CA -0.341 55.970 56.287 0.040 0.000 0.994 180 K CB 0.710 33.227 32.500 0.028 0.000 1.411 180 K HN 0.495 nan 8.250 nan 0.000 0.450 181 I N 0.645 121.231 120.570 0.027 0.000 2.532 181 I HA 0.126 4.295 4.170 -0.002 0.000 0.292 181 I C 1.168 177.285 176.117 0.001 0.000 1.014 181 I CA -0.566 60.739 61.300 0.007 0.000 1.340 181 I CB 0.846 38.852 38.000 0.009 0.000 1.422 181 I HN 0.415 nan 8.210 nan 0.000 0.528 182 T N -0.104 114.442 114.554 -0.013 0.000 2.810 182 T HA 0.274 4.623 4.350 -0.002 0.000 0.277 182 T C 0.890 175.581 174.700 -0.015 0.000 0.973 182 T CA -0.554 61.538 62.100 -0.013 0.000 0.949 182 T CB 0.969 69.826 68.868 -0.018 0.000 1.075 182 T HN 0.567 nan 8.240 nan 0.000 0.537 183 E N 0.559 120.752 120.200 -0.012 0.000 2.072 183 E HA -0.116 4.233 4.350 -0.002 0.000 0.191 183 E C 1.801 178.387 176.600 -0.023 0.000 0.985 183 E CA 1.231 57.624 56.400 -0.012 0.000 0.801 183 E CB -0.442 29.254 29.700 -0.005 0.000 0.750 183 E HN 0.641 nan 8.360 nan 0.000 0.452 184 D N -0.102 120.281 120.400 -0.030 0.000 2.106 184 D HA -0.154 4.485 4.640 -0.002 0.000 0.191 184 D C 1.884 178.126 176.300 -0.097 0.000 0.997 184 D CA 1.668 55.639 54.000 -0.049 0.000 0.834 184 D CB -0.707 40.067 40.800 -0.043 0.000 0.956 184 D HN 0.321 nan 8.370 nan 0.000 0.448 185 G N -0.408 108.333 108.800 -0.099 0.000 2.534 185 G HA2 -0.121 3.837 3.960 -0.002 0.000 0.217 185 G HA3 -0.121 3.837 3.960 -0.002 0.000 0.217 185 G C 1.435 176.275 174.900 -0.101 0.000 1.128 185 G CA 0.101 45.121 45.100 -0.134 0.000 0.784 185 G HN 0.118 nan 8.290 nan 0.000 0.542 186 L N 0.513 121.701 121.223 -0.059 0.000 2.034 186 L HA 0.163 4.502 4.340 -0.002 0.000 0.203 186 L C 2.622 179.473 176.870 -0.031 0.000 1.074 186 L CA 1.311 56.132 54.840 -0.033 0.000 0.748 186 L CB -0.718 41.333 42.059 -0.012 0.000 0.905 186 L HN 0.101 nan 8.230 nan 0.000 0.439 187 E N -0.226 119.960 120.200 -0.024 0.000 2.114 187 E HA -0.260 4.088 4.350 -0.002 0.000 0.199 187 E C 2.065 178.672 176.600 0.012 0.000 1.008 187 E CA 1.530 57.931 56.400 0.002 0.000 0.810 187 E CB -0.235 29.470 29.700 0.009 0.000 0.739 187 E HN 0.529 nan 8.360 nan 0.000 0.456 188 A N 1.001 123.776 122.820 -0.075 0.000 1.930 188 A HA -0.073 4.246 4.320 -0.002 0.000 0.217 188 A C 2.233 179.771 177.584 -0.076 0.000 1.175 188 A CA 0.606 52.548 52.037 -0.159 0.000 0.627 188 A CB -0.600 18.037 19.000 -0.605 0.000 0.815 188 A HN 0.224 nan 8.150 nan 0.000 0.443 189 L N -0.858 120.315 121.223 -0.084 0.000 2.642 189 L HA -0.015 4.324 4.340 -0.002 0.000 0.236 189 L C 1.702 178.575 176.870 0.006 0.000 1.169 189 L CA 0.612 55.429 54.840 -0.038 0.000 0.851 189 L CB -0.088 41.948 42.059 -0.038 0.000 0.968 189 L HN 0.459 nan 8.230 nan 0.000 0.453 190 I N -3.473 117.120 120.570 0.038 0.000 4.197 190 I HA -0.145 4.023 4.170 -0.002 0.000 0.307 190 I C 1.808 177.968 176.117 0.071 0.000 1.236 190 I CA 0.016 61.330 61.300 0.024 0.000 1.321 190 I CB 0.189 38.188 38.000 -0.003 0.000 1.309 190 I HN 0.045 nan 8.210 nan 0.000 0.450 191 Y N 1.842 122.146 120.300 0.007 0.000 2.069 191 Y HA -0.374 4.175 4.550 -0.002 0.000 0.278 191 Y C 2.388 178.309 175.900 0.035 0.000 1.175 191 Y CA 2.091 60.213 58.100 0.038 0.000 1.134 191 Y CB -0.048 38.478 38.460 0.111 0.000 0.965 191 Y HN 0.021 nan 8.280 nan 0.000 0.498 192 I N 0.283 121.021 120.570 0.280 0.000 2.087 192 I HA -0.394 3.775 4.170 -0.002 0.000 0.240 192 I C 2.798 178.947 176.117 0.052 0.000 1.054 192 I CA 2.128 63.521 61.300 0.156 0.000 1.311 192 I CB -1.916 36.158 38.000 0.123 0.000 1.024 192 I HN 0.447 nan 8.210 nan 0.000 0.402 193 S N 0.546 116.259 115.700 0.022 0.000 2.419 193 S HA -0.098 4.370 4.470 -0.002 0.000 0.235 193 S C 1.937 176.515 174.600 -0.035 0.000 1.019 193 S CA 1.085 59.275 58.200 -0.017 0.000 0.982 193 S CB -1.042 62.120 63.200 -0.063 0.000 0.789 193 S HN 0.740 nan 8.310 nan 0.000 0.490 194 G N 1.075 109.845 108.800 -0.051 0.000 2.180 194 G HA2 0.033 3.992 3.960 -0.002 0.000 0.263 194 G HA3 0.033 3.992 3.960 -0.002 0.000 0.263 194 G C 1.080 175.944 174.900 -0.060 0.000 0.989 194 G CA 0.541 45.606 45.100 -0.059 0.000 0.692 194 G HN 1.956 nan 8.290 nan 0.000 0.526 195 G N -0.869 107.878 108.800 -0.089 0.000 2.212 195 G HA2 0.061 4.019 3.960 -0.002 0.000 0.255 195 G HA3 0.061 4.019 3.960 -0.002 0.000 0.255 195 G C -0.272 174.560 174.900 -0.114 0.000 1.062 195 G CA 0.867 45.894 45.100 -0.123 0.000 0.815 195 G HN 1.630 nan 8.290 nan 0.000 0.497 196 D N -1.095 119.245 120.400 -0.099 0.000 2.542 196 D HA 0.482 5.121 4.640 -0.002 0.000 0.252 196 D C 0.955 177.262 176.300 0.010 0.000 1.222 196 D CA -0.993 52.995 54.000 -0.020 0.000 0.895 196 D CB 0.613 41.421 40.800 0.013 0.000 1.207 196 D HN -0.030 nan 8.370 nan 0.000 0.558 197 F N 2.489 122.457 119.950 0.030 0.000 2.075 197 F HA -0.103 4.423 4.527 -0.002 0.000 0.297 197 F C 2.623 178.443 175.800 0.034 0.000 1.113 197 F CA 1.035 59.054 58.000 0.033 0.000 1.218 197 F CB 0.157 39.179 39.000 0.037 0.000 0.984 197 F HN 0.369 nan 8.300 nan 0.000 0.472 198 R N 0.786 121.443 120.500 0.263 0.000 2.133 198 R HA -0.293 4.045 4.340 -0.002 0.000 0.245 198 R C 2.248 178.621 176.300 0.122 0.000 1.137 198 R CA 2.352 58.545 56.100 0.156 0.000 0.947 198 R CB -0.378 29.987 30.300 0.109 0.000 0.865 198 R HN 0.159 nan 8.270 nan 0.000 0.437 199 K N -0.681 119.777 120.400 0.097 0.000 2.009 199 K HA -0.175 4.144 4.320 -0.002 0.000 0.210 199 K C 1.978 178.616 176.600 0.064 0.000 1.049 199 K CA 1.663 57.988 56.287 0.064 0.000 0.929 199 K CB -0.235 32.291 32.500 0.044 0.000 0.714 199 K HN 0.321 nan 8.250 nan 0.000 0.440 200 A N 1.560 124.425 122.820 0.075 0.000 1.851 200 A HA -0.182 4.137 4.320 -0.002 0.000 0.216 200 A C 2.057 179.702 177.584 0.102 0.000 1.195 200 A CA 1.699 53.778 52.037 0.070 0.000 0.622 200 A CB -0.695 18.330 19.000 0.042 0.000 0.831 200 A HN 0.284 nan 8.150 nan 0.000 0.444 201 I N 0.484 121.163 120.570 0.181 0.000 2.091 201 I HA -0.277 3.892 4.170 -0.002 0.000 0.239 201 I C 2.180 178.333 176.117 0.060 0.000 1.061 201 I CA 1.706 63.100 61.300 0.158 0.000 1.317 201 I CB -1.911 36.202 38.000 0.189 0.000 1.031 201 I HN 0.346 nan 8.210 nan 0.000 0.401 202 N N 1.048 119.782 118.700 0.058 0.000 2.091 202 N HA -0.198 4.540 4.740 -0.002 0.000 0.193 202 N C 1.853 177.341 175.510 -0.035 0.000 1.021 202 N CA 1.955 55.010 53.050 0.009 0.000 0.862 202 N CB -0.249 38.256 38.487 0.030 0.000 1.018 202 N HN 0.464 nan 8.380 nan 0.000 0.429 203 A N 1.229 124.040 122.820 -0.015 0.000 1.835 203 A HA -0.123 4.196 4.320 -0.002 0.000 0.215 203 A C 2.302 179.833 177.584 -0.088 0.000 1.199 203 A CA 1.357 53.374 52.037 -0.034 0.000 0.615 203 A CB -1.108 17.887 19.000 -0.009 0.000 0.838 203 A HN 0.267 nan 8.150 nan 0.000 0.444 204 L N 0.033 121.204 121.223 -0.087 0.000 1.991 204 L HA -0.335 4.004 4.340 -0.002 0.000 0.221 204 L C 2.640 179.300 176.870 -0.350 0.000 1.079 204 L CA 3.194 57.942 54.840 -0.153 0.000 0.778 204 L CB -1.033 40.985 42.059 -0.068 0.000 0.893 204 L HN 0.647 nan 8.230 nan 0.000 0.437 205 Q N -0.448 119.080 119.800 -0.452 0.000 2.082 205 Q HA -0.199 4.140 4.340 -0.002 0.000 0.211 205 Q C 2.066 177.812 176.000 -0.424 0.000 1.002 205 Q CA 2.707 58.103 55.803 -0.678 0.000 0.868 205 Q CB -1.235 27.238 28.738 -0.441 0.000 0.931 205 Q HN 0.579 nan 8.270 nan 0.000 0.414 206 G N -0.652 108.005 108.800 -0.238 0.000 2.443 206 G HA2 -0.100 3.859 3.960 -0.002 0.000 0.219 206 G HA3 -0.100 3.859 3.960 -0.002 0.000 0.219 206 G C 1.412 176.231 174.900 -0.135 0.000 1.131 206 G CA 0.732 45.742 45.100 -0.149 0.000 0.775 206 G HN 0.582 nan 8.290 nan 0.000 0.547 207 A N 0.617 123.346 122.820 -0.152 0.000 2.072 207 A HA 0.559 4.878 4.320 -0.002 0.000 0.216 207 A C 2.630 180.133 177.584 -0.135 0.000 1.156 207 A CA 1.520 53.488 52.037 -0.116 0.000 0.701 207 A CB -0.309 18.632 19.000 -0.099 0.000 0.816 207 A HN 0.555 nan 8.150 nan 0.000 0.458 208 A N 0.032 122.714 122.820 -0.230 0.000 1.968 208 A HA 0.279 4.598 4.320 -0.002 0.000 0.217 208 A C 2.394 179.897 177.584 -0.136 0.000 1.169 208 A CA 1.528 53.433 52.037 -0.221 0.000 0.638 208 A CB -0.806 17.898 19.000 -0.493 0.000 0.812 208 A HN 0.941 nan 8.150 nan 0.000 0.446 209 A N 0.021 122.750 122.820 -0.152 0.000 1.978 209 A HA 0.050 4.369 4.320 -0.002 0.000 0.220 209 A C 1.374 178.932 177.584 -0.044 0.000 1.170 209 A CA 1.086 53.073 52.037 -0.083 0.000 0.636 209 A CB -0.523 18.426 19.000 -0.084 0.000 0.810 209 A HN 0.450 nan 8.150 nan 0.000 0.448 210 I N -0.992 119.550 120.570 -0.048 0.000 3.264 210 I HA 0.215 4.383 4.170 -0.002 0.000 0.227 210 I C 1.318 177.425 176.117 -0.015 0.000 1.290 210 I CA 0.200 61.484 61.300 -0.027 0.000 0.734 210 I CB -1.191 36.793 38.000 -0.027 0.000 1.745 210 I HN 0.150 nan 8.210 nan 0.000 0.908 211 G N 1.248 110.042 108.800 -0.009 0.000 2.621 211 G HA2 0.297 4.256 3.960 -0.002 0.000 0.306 211 G HA3 0.297 4.256 3.960 -0.002 0.000 0.306 211 G C 0.256 175.156 174.900 -0.000 0.000 0.893 211 G CA 0.028 45.127 45.100 -0.002 0.000 1.486 211 G HN 0.663 nan 8.290 nan 0.000 0.477 212 E N -0.065 120.138 120.200 0.005 0.000 3.180 212 E HA -0.281 4.068 4.350 -0.002 0.000 0.321 212 E C 0.921 177.524 176.600 0.005 0.000 1.452 212 E CA 0.897 57.303 56.400 0.011 0.000 1.710 212 E CB -1.337 28.370 29.700 0.012 0.000 1.867 212 E HN 0.725 nan 8.360 nan 0.000 0.513 213 V N 2.227 122.144 119.914 0.005 0.000 2.726 213 V HA -0.025 4.094 4.120 -0.002 0.000 0.304 213 V C 0.380 176.468 176.094 -0.009 0.000 1.115 213 V CA 0.731 63.032 62.300 0.001 0.000 1.264 213 V CB 0.269 32.092 31.823 0.001 0.000 0.867 213 V HN 0.314 nan 8.190 nan 0.000 0.498 214 V N 7.625 127.531 119.914 -0.014 0.000 2.288 214 V HA 0.276 4.395 4.120 -0.002 0.000 0.266 214 V C 0.264 176.332 176.094 -0.043 0.000 1.048 214 V CA -0.547 61.734 62.300 -0.032 0.000 0.842 214 V CB 1.014 32.815 31.823 -0.036 0.000 1.064 214 V HN 0.966 nan 8.190 nan 0.000 0.472 215 D N 3.502 123.874 120.400 -0.045 0.000 2.377 215 D HA 0.401 5.039 4.640 -0.002 0.000 0.245 215 D C 1.276 177.511 176.300 -0.108 0.000 1.196 215 D CA 0.392 54.361 54.000 -0.053 0.000 0.962 215 D CB 1.998 42.781 40.800 -0.028 0.000 1.127 215 D HN 0.410 nan 8.370 nan 0.000 0.471 216 A N 1.730 124.472 122.820 -0.129 0.000 1.883 216 A HA -0.209 4.110 4.320 -0.002 0.000 0.217 216 A C 1.709 179.067 177.584 -0.376 0.000 1.186 216 A CA 1.829 53.699 52.037 -0.279 0.000 0.624 216 A CB -0.507 18.390 19.000 -0.172 0.000 0.822 216 A HN 0.687 nan 8.150 nan 0.000 0.444 217 D N -0.395 119.954 120.400 -0.085 0.000 2.078 217 D HA -0.171 4.468 4.640 -0.002 0.000 0.193 217 D C 2.320 178.647 176.300 0.044 0.000 0.990 217 D CA 2.510 56.561 54.000 0.085 0.000 0.827 217 D CB -0.952 39.916 40.800 0.114 0.000 0.975 217 D HN 0.612 nan 8.370 nan 0.000 0.451 218 T N 0.082 114.634 114.554 -0.003 0.000 2.760 218 T HA -0.177 4.172 4.350 -0.002 0.000 0.269 218 T C 2.056 176.748 174.700 -0.013 0.000 1.047 218 T CA 0.795 62.897 62.100 0.003 0.000 1.139 218 T CB -0.268 68.589 68.868 -0.019 0.000 0.855 218 T HN 0.010 nan 8.240 nan 0.000 0.471 219 I N 0.165 120.678 120.570 -0.096 0.000 2.286 219 I HA -0.012 4.157 4.170 -0.002 0.000 0.245 219 I C 2.349 178.448 176.117 -0.030 0.000 1.104 219 I CA 1.152 62.380 61.300 -0.119 0.000 1.397 219 I CB -1.215 36.647 38.000 -0.229 0.000 1.072 219 I HN 0.367 nan 8.210 nan 0.000 0.417 220 Y N 0.700 121.007 120.300 0.010 0.000 2.274 220 Y HA -0.261 4.288 4.550 -0.002 0.000 0.290 220 Y C 2.845 178.791 175.900 0.077 0.000 1.145 220 Y CA 0.832 58.910 58.100 -0.036 0.000 1.203 220 Y CB -0.092 38.320 38.460 -0.079 0.000 0.984 220 Y HN 0.278 nan 8.280 nan 0.000 0.533 221 Q N -0.070 119.945 119.800 0.359 0.000 2.096 221 Q HA -0.143 4.196 4.340 -0.002 0.000 0.197 221 Q C 2.003 178.135 176.000 0.220 0.000 0.964 221 Q CA 0.939 56.970 55.803 0.380 0.000 0.838 221 Q CB 0.088 28.953 28.738 0.211 0.000 0.906 221 Q HN 0.347 nan 8.270 nan 0.000 0.444 222 I N 0.764 121.408 120.570 0.123 0.000 2.361 222 I HA -0.186 3.983 4.170 -0.002 0.000 0.251 222 I C 2.257 178.417 176.117 0.072 0.000 1.133 222 I CA 1.687 63.028 61.300 0.068 0.000 1.413 222 I CB -1.268 36.744 38.000 0.019 0.000 1.073 222 I HN 0.368 nan 8.210 nan 0.000 0.424 223 T N -1.711 112.895 114.554 0.087 0.000 3.060 223 T HA 0.447 4.796 4.350 -0.002 0.000 0.249 223 T C 1.064 175.812 174.700 0.080 0.000 1.079 223 T CA 0.351 62.495 62.100 0.073 0.000 1.013 223 T CB -0.015 68.897 68.868 0.073 0.000 0.975 223 T HN 0.399 nan 8.240 nan 0.000 0.518 224 A N 0.963 123.857 122.820 0.123 0.000 2.667 224 A HA -0.014 4.305 4.320 -0.002 0.000 0.298 224 A C 0.610 178.195 177.584 0.001 0.000 1.483 224 A CA 0.817 52.947 52.037 0.155 0.000 0.738 224 A CB -2.575 16.506 19.000 0.135 0.000 1.067 224 A HN 1.501 nan 8.150 nan 0.000 0.451 225 T N -1.708 112.705 114.554 -0.235 0.000 2.881 225 T HA 0.799 5.148 4.350 -0.002 0.000 0.291 225 T C 0.031 174.277 174.700 -0.757 0.000 0.990 225 T CA 0.509 62.420 62.100 -0.315 0.000 0.976 225 T CB 1.263 70.105 68.868 -0.044 0.000 0.970 225 T HN 2.116 nan 8.240 nan 0.000 0.438 226 A N 4.338 126.692 122.820 -0.777 0.000 2.561 226 A HA 0.348 4.667 4.320 -0.002 0.000 0.234 226 A C 0.824 177.896 177.584 -0.854 0.000 1.055 226 A CA -0.138 51.403 52.037 -0.826 0.000 0.756 226 A CB -0.195 18.616 19.000 -0.315 0.000 0.986 226 A HN 0.976 nan 8.150 nan 0.000 0.505 227 R N 2.560 122.581 120.500 -0.798 0.000 2.494 227 R HA 0.020 4.358 4.340 -0.002 0.000 0.291 227 R C -1.710 174.282 176.300 -0.514 0.000 0.953 227 R CA -0.524 55.090 56.100 -0.811 0.000 1.098 227 R CB 0.169 30.277 30.300 -0.319 0.000 0.911 227 R HN 0.515 nan 8.270 nan 0.000 0.407 228 P HA -0.148 nan 4.420 nan 0.000 0.221 228 P C 0.229 177.439 177.300 -0.150 0.000 1.145 228 P CA 1.079 64.006 63.100 -0.289 0.000 0.795 228 P CB 0.328 31.824 31.700 -0.339 0.000 0.775 229 E N -0.274 119.836 120.200 -0.151 0.000 2.150 229 E HA -0.162 4.187 4.350 -0.002 0.000 0.193 229 E C 1.846 178.413 176.600 -0.054 0.000 0.985 229 E CA 1.050 57.405 56.400 -0.075 0.000 0.814 229 E CB -0.487 29.180 29.700 -0.054 0.000 0.752 229 E HN 0.415 nan 8.360 nan 0.000 0.466 230 E N -0.320 119.837 120.200 -0.072 0.000 2.072 230 E HA -0.118 4.231 4.350 -0.002 0.000 0.190 230 E C 1.873 178.460 176.600 -0.021 0.000 0.982 230 E CA 0.782 57.161 56.400 -0.034 0.000 0.803 230 E CB 0.006 29.695 29.700 -0.018 0.000 0.755 230 E HN 0.191 nan 8.360 nan 0.000 0.453 231 M N 0.643 120.221 119.600 -0.036 0.000 2.065 231 M HA -0.127 4.352 4.480 -0.002 0.000 0.259 231 M C 2.645 178.953 176.300 0.013 0.000 1.071 231 M CA 1.941 57.239 55.300 -0.003 0.000 1.109 231 M CB -1.687 30.911 32.600 -0.002 0.000 1.313 231 M HN 0.191 nan 8.290 nan 0.000 0.408 232 T N -2.319 112.237 114.554 0.003 0.000 3.163 232 T HA -0.078 4.271 4.350 -0.002 0.000 0.260 232 T C 1.503 176.209 174.700 0.009 0.000 1.156 232 T CA 1.184 63.291 62.100 0.011 0.000 1.072 232 T CB -0.166 68.706 68.868 0.006 0.000 0.937 232 T HN 0.528 nan 8.240 nan 0.000 0.528 233 E N 0.570 120.772 120.200 0.004 0.000 2.045 233 E HA -0.003 4.346 4.350 -0.002 0.000 0.190 233 E C 2.089 178.696 176.600 0.011 0.000 0.968 233 E CA 0.603 57.006 56.400 0.005 0.000 0.813 233 E CB -0.206 29.494 29.700 -0.001 0.000 0.780 233 E HN 0.426 nan 8.360 nan 0.000 0.455 234 L N 1.404 122.636 121.223 0.014 0.000 1.990 234 L HA -0.201 4.137 4.340 -0.002 0.000 0.213 234 L C 2.184 179.075 176.870 0.036 0.000 1.072 234 L CA 1.891 56.744 54.840 0.021 0.000 0.755 234 L CB -0.496 41.581 42.059 0.029 0.000 0.889 234 L HN 0.260 nan 8.230 nan 0.000 0.432 235 I N -0.739 119.861 120.570 0.049 0.000 2.286 235 I HA -0.299 3.870 4.170 -0.002 0.000 0.248 235 I C 2.681 178.820 176.117 0.037 0.000 1.115 235 I CA 1.652 62.987 61.300 0.060 0.000 1.392 235 I CB -0.349 37.694 38.000 0.071 0.000 1.065 235 I HN 0.472 nan 8.210 nan 0.000 0.418 236 Q N 0.344 120.160 119.800 0.027 0.000 2.020 236 Q HA -0.170 4.169 4.340 -0.002 0.000 0.198 236 Q C 2.218 178.229 176.000 0.019 0.000 0.974 236 Q CA 2.396 58.211 55.803 0.020 0.000 0.829 236 Q CB -0.032 28.714 28.738 0.014 0.000 0.894 236 Q HN 0.573 nan 8.270 nan 0.000 0.433 237 T N -1.028 113.536 114.554 0.016 0.000 2.977 237 T HA -0.061 4.287 4.350 -0.002 0.000 0.271 237 T C 1.665 176.380 174.700 0.025 0.000 1.105 237 T CA 0.870 62.979 62.100 0.015 0.000 1.116 237 T CB -0.256 68.614 68.868 0.004 0.000 0.878 237 T HN 0.322 nan 8.240 nan 0.000 0.509 238 A N 1.694 124.533 122.820 0.032 0.000 1.855 238 A HA 0.261 4.579 4.320 -0.002 0.000 0.213 238 A C 2.295 179.906 177.584 0.046 0.000 1.195 238 A CA 0.758 52.826 52.037 0.052 0.000 0.610 238 A CB -0.820 18.213 19.000 0.054 0.000 0.837 238 A HN 0.461 nan 8.150 nan 0.000 0.444 239 L N -0.385 120.854 121.223 0.027 0.000 2.131 239 L HA -0.185 4.153 4.340 -0.002 0.000 0.210 239 L C 2.494 179.377 176.870 0.020 0.000 1.092 239 L CA 1.360 56.210 54.840 0.017 0.000 0.759 239 L CB -0.308 41.758 42.059 0.011 0.000 0.903 239 L HN 0.347 nan 8.230 nan 0.000 0.435 240 K N -0.538 119.876 120.400 0.023 0.000 2.148 240 K HA -0.066 4.253 4.320 -0.002 0.000 0.204 240 K C 1.435 178.052 176.600 0.028 0.000 1.050 240 K CA 1.122 57.422 56.287 0.022 0.000 0.942 240 K CB -0.018 32.494 32.500 0.019 0.000 0.724 240 K HN 0.486 nan 8.250 nan 0.000 0.446 241 G N 0.583 109.408 108.800 0.042 0.000 2.318 241 G HA2 -0.139 3.819 3.960 -0.002 0.000 0.172 241 G HA3 -0.139 3.819 3.960 -0.002 0.000 0.172 241 G C -0.465 174.483 174.900 0.081 0.000 1.002 241 G CA -0.593 44.539 45.100 0.054 0.000 0.697 241 G HN 0.122 nan 8.290 nan 0.000 0.483 242 N N 1.509 120.251 118.700 0.071 0.000 3.050 242 N HA 0.321 5.060 4.740 -0.002 0.000 0.289 242 N C 0.826 176.391 175.510 0.092 0.000 1.209 242 N CA -0.418 52.674 53.050 0.070 0.000 1.154 242 N CB 0.079 38.584 38.487 0.031 0.000 1.444 242 N HN 0.328 nan 8.380 nan 0.000 0.529 243 F N 2.135 122.086 119.950 0.000 0.000 2.046 243 F HA -0.197 4.329 4.527 -0.002 0.000 0.297 243 F C 1.927 177.731 175.800 0.006 0.000 1.123 243 F CA 1.539 59.540 58.000 0.002 0.000 1.199 243 F CB 0.055 39.054 39.000 -0.003 0.000 0.972 243 F HN 0.186 nan 8.300 nan 0.000 0.474 244 M N 0.475 120.001 119.600 -0.124 0.000 2.144 244 M HA -0.228 4.251 4.480 -0.002 0.000 0.260 244 M C 2.174 178.345 176.300 -0.215 0.000 1.067 244 M CA 1.545 56.704 55.300 -0.236 0.000 1.095 244 M CB -1.333 31.254 32.600 -0.020 0.000 1.365 244 M HN 0.373 nan 8.290 nan 0.000 0.406 245 E N -0.316 119.811 120.200 -0.122 0.000 2.051 245 E HA -0.144 4.205 4.350 -0.002 0.000 0.192 245 E C 2.009 178.536 176.600 -0.121 0.000 0.991 245 E CA 1.338 57.684 56.400 -0.090 0.000 0.799 245 E CB 0.028 29.703 29.700 -0.041 0.000 0.748 245 E HN 0.492 nan 8.360 nan 0.000 0.449 246 A N 1.514 124.247 122.820 -0.145 0.000 1.908 246 A HA -0.224 4.094 4.320 -0.002 0.000 0.218 246 A C 2.118 179.595 177.584 -0.177 0.000 1.181 246 A CA 1.511 53.473 52.037 -0.124 0.000 0.627 246 A CB -0.520 18.432 19.000 -0.080 0.000 0.818 246 A HN 0.102 nan 8.150 nan 0.000 0.445 247 R N -0.530 119.755 120.500 -0.359 0.000 2.073 247 R HA -0.151 4.188 4.340 -0.002 0.000 0.234 247 R C 2.098 178.293 176.300 -0.174 0.000 1.134 247 R CA 1.569 57.469 56.100 -0.332 0.000 0.952 247 R CB -0.297 29.660 30.300 -0.572 0.000 0.850 247 R HN 0.585 nan 8.270 nan 0.000 0.433 248 E N 0.693 120.798 120.200 -0.158 0.000 2.049 248 E HA -0.238 4.110 4.350 -0.002 0.000 0.198 248 E C 2.125 178.689 176.600 -0.060 0.000 1.007 248 E CA 1.446 57.791 56.400 -0.090 0.000 0.809 248 E CB -0.235 29.419 29.700 -0.076 0.000 0.749 248 E HN 0.378 nan 8.360 nan 0.000 0.450 249 L N 0.329 121.518 121.223 -0.056 0.000 1.970 249 L HA -0.237 4.102 4.340 -0.002 0.000 0.212 249 L C 2.764 179.628 176.870 -0.009 0.000 1.071 249 L CA 0.959 55.783 54.840 -0.026 0.000 0.751 249 L CB -0.654 41.394 42.059 -0.018 0.000 0.889 249 L HN 0.215 nan 8.230 nan 0.000 0.432 250 L N 0.205 121.420 121.223 -0.012 0.000 2.081 250 L HA -0.257 4.082 4.340 -0.002 0.000 0.212 250 L C 1.779 178.656 176.870 0.012 0.000 1.080 250 L CA 1.927 56.775 54.840 0.012 0.000 0.754 250 L CB -0.692 41.377 42.059 0.017 0.000 0.893 250 L HN 0.194 nan 8.230 nan 0.000 0.433 251 D N -0.888 119.506 120.400 -0.011 0.000 2.088 251 D HA -0.166 4.473 4.640 -0.002 0.000 0.196 251 D C 2.275 178.573 176.300 -0.004 0.000 0.983 251 D CA 1.405 55.401 54.000 -0.008 0.000 0.846 251 D CB -0.121 40.665 40.800 -0.023 0.000 0.992 251 D HN 0.150 nan 8.370 nan 0.000 0.448 252 R N 0.099 120.590 120.500 -0.015 0.000 2.159 252 R HA -0.204 4.135 4.340 -0.002 0.000 0.252 252 R C 2.375 178.667 176.300 -0.014 0.000 1.144 252 R CA 0.984 57.071 56.100 -0.022 0.000 0.961 252 R CB -0.741 29.544 30.300 -0.025 0.000 0.877 252 R HN 0.311 nan 8.270 nan 0.000 0.444 253 L N 0.112 121.349 121.223 0.023 0.000 2.046 253 L HA -0.179 4.160 4.340 -0.002 0.000 0.208 253 L C 2.335 179.281 176.870 0.127 0.000 1.077 253 L CA 1.477 56.372 54.840 0.092 0.000 0.747 253 L CB -0.168 41.949 42.059 0.097 0.000 0.896 253 L HN 0.362 nan 8.230 nan 0.000 0.432 254 M N -1.537 118.108 119.600 0.075 0.000 2.492 254 M HA -0.099 4.380 4.480 -0.002 0.000 0.262 254 M C 1.789 178.121 176.300 0.054 0.000 1.090 254 M CA 0.664 56.011 55.300 0.078 0.000 1.110 254 M CB 0.202 32.833 32.600 0.052 0.000 1.407 254 M HN 0.123 nan 8.290 nan 0.000 0.470 255 V N -1.089 118.834 119.914 0.016 0.000 2.685 255 V HA -0.098 4.020 4.120 -0.002 0.000 0.244 255 V C 1.954 178.014 176.094 -0.057 0.000 1.054 255 V CA 1.064 63.357 62.300 -0.012 0.000 1.076 255 V CB -0.619 31.189 31.823 -0.024 0.000 0.725 255 V HN 0.419 nan 8.190 nan 0.000 0.467 256 E N -0.003 120.119 120.200 -0.131 0.000 2.070 256 E HA -0.253 4.096 4.350 -0.002 0.000 0.197 256 E C 1.941 178.291 176.600 -0.416 0.000 1.004 256 E CA 2.349 58.543 56.400 -0.344 0.000 0.805 256 E CB -0.110 29.253 29.700 -0.561 0.000 0.744 256 E HN 0.793 nan 8.360 nan 0.000 0.451 257 Y N -2.000 118.306 120.300 0.009 0.000 2.535 257 Y HA 0.313 4.862 4.550 -0.002 0.000 0.266 257 Y C 1.236 177.147 175.900 0.017 0.000 1.088 257 Y CA 0.153 58.264 58.100 0.018 0.000 1.285 257 Y CB 1.197 39.670 38.460 0.022 0.000 1.166 257 Y HN 0.126 nan 8.280 nan 0.000 0.525 258 G N 1.410 110.301 108.800 0.153 0.000 2.303 258 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.260 258 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.260 258 G C -0.283 174.671 174.900 0.088 0.000 1.106 258 G CA -0.265 44.888 45.100 0.088 0.000 0.900 258 G HN 0.149 nan 8.290 nan 0.000 0.495 259 M N 1.137 120.796 119.600 0.098 0.000 2.255 259 M HA 0.494 4.972 4.480 -0.002 0.000 0.336 259 M C 1.434 177.763 176.300 0.049 0.000 1.135 259 M CA 0.069 55.412 55.300 0.071 0.000 1.145 259 M CB 1.066 33.707 32.600 0.068 0.000 1.473 259 M HN 0.638 nan 8.290 nan 0.000 0.462 260 S N 0.974 116.696 115.700 0.037 0.000 2.641 260 S HA 0.359 4.828 4.470 -0.002 0.000 0.261 260 S C 1.140 175.753 174.600 0.023 0.000 1.257 260 S CA -0.371 57.845 58.200 0.027 0.000 0.983 260 S CB 0.643 63.856 63.200 0.021 0.000 0.990 260 S HN 0.843 nan 8.310 nan 0.000 0.572 261 G N -0.168 108.641 108.800 0.015 0.000 2.394 261 G HA2 -0.054 3.905 3.960 -0.002 0.000 0.215 261 G HA3 -0.054 3.905 3.960 -0.002 0.000 0.215 261 G C 1.185 176.086 174.900 0.001 0.000 1.165 261 G CA 0.502 45.607 45.100 0.009 0.000 0.784 261 G HN 0.828 nan 8.290 nan 0.000 0.535 262 E N 0.810 121.010 120.200 0.000 0.000 2.058 262 E HA -0.139 4.210 4.350 -0.002 0.000 0.194 262 E C 2.045 178.648 176.600 0.004 0.000 0.997 262 E CA 1.150 57.548 56.400 -0.003 0.000 0.801 262 E CB -0.129 29.572 29.700 0.001 0.000 0.746 262 E HN 0.269 nan 8.360 nan 0.000 0.450 263 D N 0.763 121.171 120.400 0.015 0.000 2.104 263 D HA -0.157 4.482 4.640 -0.002 0.000 0.194 263 D C 1.992 178.305 176.300 0.023 0.000 0.994 263 D CA 0.841 54.854 54.000 0.022 0.000 0.830 263 D CB -0.086 40.730 40.800 0.027 0.000 0.959 263 D HN 0.099 nan 8.370 nan 0.000 0.452 264 I N 0.752 121.336 120.570 0.022 0.000 2.252 264 I HA -0.167 4.002 4.170 -0.002 0.000 0.245 264 I C 2.561 178.690 176.117 0.021 0.000 1.102 264 I CA 0.639 61.955 61.300 0.026 0.000 1.385 264 I CB -0.734 37.285 38.000 0.032 0.000 1.064 264 I HN -0.100 nan 8.210 nan 0.000 0.414 265 V N 0.971 120.884 119.914 -0.002 0.000 2.626 265 V HA -0.205 3.914 4.120 -0.002 0.000 0.252 265 V C 2.614 178.717 176.094 0.017 0.000 1.067 265 V CA 1.621 63.901 62.300 -0.033 0.000 1.081 265 V CB -0.337 31.438 31.823 -0.080 0.000 0.686 265 V HN 0.430 nan 8.190 nan 0.000 0.468 266 A N -0.482 122.358 122.820 0.033 0.000 1.845 266 A HA -0.277 4.042 4.320 -0.002 0.000 0.215 266 A C 2.058 179.721 177.584 0.131 0.000 1.195 266 A CA 2.013 54.100 52.037 0.083 0.000 0.616 266 A CB -0.574 18.459 19.000 0.055 0.000 0.832 266 A HN 0.656 nan 8.150 nan 0.000 0.443 267 Q N -0.354 119.495 119.800 0.080 0.000 2.124 267 Q HA -0.111 4.228 4.340 -0.002 0.000 0.202 267 Q C 2.168 178.222 176.000 0.090 0.000 0.977 267 Q CA 1.273 57.121 55.803 0.075 0.000 0.850 267 Q CB -0.443 28.323 28.738 0.047 0.000 0.901 267 Q HN 0.652 nan 8.270 nan 0.000 0.429 268 L N 0.162 121.441 121.223 0.094 0.000 1.990 268 L HA -0.242 4.097 4.340 -0.002 0.000 0.213 268 L C 2.392 179.357 176.870 0.158 0.000 1.072 268 L CA 1.656 56.564 54.840 0.114 0.000 0.755 268 L CB -0.522 41.587 42.059 0.082 0.000 0.889 268 L HN 0.209 nan 8.230 nan 0.000 0.432 269 F N 0.472 120.416 119.950 -0.009 0.000 2.025 269 F HA -0.367 4.159 4.527 -0.002 0.000 0.297 269 F C 2.883 178.683 175.800 -0.001 0.000 1.132 269 F CA 1.794 59.789 58.000 -0.008 0.000 1.191 269 F CB -0.132 38.853 39.000 -0.026 0.000 0.963 269 F HN -0.127 nan 8.300 nan 0.000 0.481 270 R N 0.299 120.741 120.500 -0.097 0.000 2.133 270 R HA -0.232 4.107 4.340 -0.002 0.000 0.245 270 R C 2.010 178.214 176.300 -0.160 0.000 1.137 270 R CA 2.196 58.164 56.100 -0.220 0.000 0.947 270 R CB -0.325 29.905 30.300 -0.116 0.000 0.865 270 R HN 0.295 nan 8.270 nan 0.000 0.437 271 E N -0.179 119.996 120.200 -0.041 0.000 2.435 271 E HA -0.060 4.289 4.350 -0.002 0.000 0.195 271 E C 1.706 178.297 176.600 -0.016 0.000 1.029 271 E CA 0.399 56.796 56.400 -0.005 0.000 0.865 271 E CB 0.186 29.910 29.700 0.039 0.000 0.833 271 E HN 0.405 nan 8.360 nan 0.000 0.510 272 I N 0.233 120.787 120.570 -0.027 0.000 2.500 272 I HA -0.101 4.068 4.170 -0.002 0.000 0.252 272 I C 2.240 178.313 176.117 -0.073 0.000 1.142 272 I CA 0.592 61.891 61.300 -0.002 0.000 1.451 272 I CB -0.594 37.455 38.000 0.081 0.000 1.093 272 I HN 0.060 nan 8.210 nan 0.000 0.430 273 I N 0.617 121.068 120.570 -0.199 0.000 2.193 273 I HA -0.207 3.962 4.170 -0.002 0.000 0.240 273 I C 2.142 178.182 176.117 -0.128 0.000 1.084 273 I CA 1.176 62.342 61.300 -0.224 0.000 1.365 273 I CB -0.115 37.641 38.000 -0.407 0.000 1.064 273 I HN 0.036 nan 8.210 nan 0.000 0.410 274 S N 0.683 116.316 115.700 -0.112 0.000 2.607 274 S HA 0.153 4.622 4.470 -0.002 0.000 0.224 274 S C 0.789 175.372 174.600 -0.029 0.000 0.969 274 S CA 0.170 58.334 58.200 -0.060 0.000 0.927 274 S CB -0.174 63.002 63.200 -0.040 0.000 0.772 274 S HN 0.177 nan 8.310 nan 0.000 0.533 275 M N 2.591 122.174 119.600 -0.028 0.000 2.252 275 M HA 0.099 4.578 4.480 -0.002 0.000 0.329 275 M C -2.179 174.114 176.300 -0.012 0.000 1.101 275 M CA -1.307 53.987 55.300 -0.011 0.000 1.117 275 M CB -0.654 31.944 32.600 -0.005 0.000 1.563 275 M HN -0.141 nan 8.290 nan 0.000 0.445 276 P HA 0.349 nan 4.420 nan 0.000 0.221 276 P C -0.539 176.758 177.300 -0.004 0.000 1.854 276 P CA -0.132 62.965 63.100 -0.006 0.000 0.985 276 P CB -0.203 31.496 31.700 -0.003 0.000 1.711 277 I N -0.351 120.216 120.570 -0.004 0.000 2.822 277 I HA 0.315 4.484 4.170 -0.002 0.000 0.312 277 I C 0.173 176.289 176.117 -0.002 0.000 1.011 277 I CA -1.557 59.743 61.300 -0.001 0.000 1.105 277 I CB 1.300 39.301 38.000 0.002 0.000 1.291 277 I HN -0.176 nan 8.210 nan 0.000 0.474 278 K N 3.224 123.624 120.400 -0.001 0.000 2.527 278 K HA -0.045 4.274 4.320 -0.002 0.000 0.278 278 K C 0.032 176.631 176.600 -0.001 0.000 0.981 278 K CA 0.176 56.462 56.287 -0.001 0.000 1.009 278 K CB 0.132 32.632 32.500 -0.000 0.000 0.895 278 K HN 0.483 nan 8.250 nan 0.000 0.493 279 D N 0.857 121.256 120.400 -0.002 0.000 2.263 279 D HA -0.140 4.499 4.640 -0.002 0.000 0.208 279 D C 1.816 178.117 176.300 0.002 0.000 0.971 279 D CA 1.122 55.121 54.000 -0.000 0.000 0.867 279 D CB 0.025 40.824 40.800 -0.001 0.000 0.929 279 D HN 0.502 nan 8.370 nan 0.000 0.492 280 S N -0.503 115.198 115.700 0.001 0.000 2.368 280 S HA -0.077 4.392 4.470 -0.002 0.000 0.224 280 S C 1.791 176.391 174.600 -0.000 0.000 1.029 280 S CA 0.640 58.840 58.200 0.000 0.000 0.988 280 S CB -0.108 63.092 63.200 -0.001 0.000 0.838 280 S HN 0.332 nan 8.310 nan 0.000 0.462 281 L N 0.790 122.014 121.223 0.000 0.000 2.168 281 L HA 0.284 4.623 4.340 -0.002 0.000 0.203 281 L C 2.410 179.283 176.870 0.005 0.000 1.078 281 L CA 1.162 56.002 54.840 -0.001 0.000 0.780 281 L CB -0.524 41.535 42.059 -0.001 0.000 0.939 281 L HN 0.206 nan 8.230 nan 0.000 0.451 282 K N -0.487 119.919 120.400 0.010 0.000 2.127 282 K HA -0.208 4.111 4.320 -0.002 0.000 0.208 282 K C 1.823 178.443 176.600 0.033 0.000 1.047 282 K CA 1.999 58.298 56.287 0.020 0.000 0.927 282 K CB -0.126 32.380 32.500 0.010 0.000 0.716 282 K HN 0.304 nan 8.250 nan 0.000 0.450 283 V N 1.284 121.211 119.914 0.022 0.000 2.237 283 V HA -0.304 3.815 4.120 -0.002 0.000 0.245 283 V C 2.310 178.413 176.094 0.015 0.000 1.046 283 V CA 1.929 64.243 62.300 0.023 0.000 1.007 283 V CB -0.580 31.249 31.823 0.011 0.000 0.638 283 V HN 0.452 nan 8.190 nan 0.000 0.445 284 Q N -0.713 119.084 119.800 -0.005 0.000 2.118 284 Q HA -0.296 4.042 4.340 -0.002 0.000 0.211 284 Q C 2.228 178.205 176.000 -0.037 0.000 0.998 284 Q CA 1.971 57.752 55.803 -0.036 0.000 0.872 284 Q CB -0.426 28.285 28.738 -0.045 0.000 0.925 284 Q HN 0.439 nan 8.270 nan 0.000 0.414 285 L N -0.041 121.189 121.223 0.011 0.000 1.976 285 L HA -0.183 4.156 4.340 -0.002 0.000 0.209 285 L C 2.249 179.221 176.870 0.170 0.000 1.071 285 L CA 1.545 56.436 54.840 0.084 0.000 0.746 285 L CB -0.522 41.600 42.059 0.105 0.000 0.890 285 L HN 0.184 nan 8.230 nan 0.000 0.432 286 I N -0.679 119.976 120.570 0.142 0.000 2.226 286 I HA -0.312 3.857 4.170 -0.002 0.000 0.245 286 I C 2.212 178.381 176.117 0.085 0.000 1.100 286 I CA 1.255 62.656 61.300 0.167 0.000 1.374 286 I CB -0.260 37.871 38.000 0.219 0.000 1.057 286 I HN 0.327 nan 8.210 nan 0.000 0.413 287 D N 1.013 121.439 120.400 0.043 0.000 2.137 287 D HA -0.241 4.398 4.640 -0.002 0.000 0.189 287 D C 2.180 178.479 176.300 -0.002 0.000 0.998 287 D CA 1.691 55.692 54.000 0.003 0.000 0.839 287 D CB -0.027 40.760 40.800 -0.021 0.000 0.962 287 D HN 0.191 nan 8.370 nan 0.000 0.446 288 K N -0.460 119.926 120.400 -0.023 0.000 2.063 288 K HA -0.154 4.165 4.320 -0.002 0.000 0.208 288 K C 2.094 178.770 176.600 0.126 0.000 1.048 288 K CA 0.672 56.948 56.287 -0.019 0.000 0.928 288 K CB -0.280 32.072 32.500 -0.248 0.000 0.713 288 K HN 0.106 nan 8.250 nan 0.000 0.442 289 L N 0.944 122.238 121.223 0.117 0.000 2.079 289 L HA -0.105 4.234 4.340 -0.002 0.000 0.210 289 L C 2.135 178.932 176.870 -0.123 0.000 1.081 289 L CA 1.891 56.627 54.840 -0.172 0.000 0.752 289 L CB -0.982 41.017 42.059 -0.100 0.000 0.896 289 L HN 0.250 nan 8.230 nan 0.000 0.433 290 G N -1.329 107.435 108.800 -0.061 0.000 2.421 290 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.216 290 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.216 290 G C 1.477 176.381 174.900 0.007 0.000 1.171 290 G CA 0.825 45.884 45.100 -0.067 0.000 0.775 290 G HN 0.506 nan 8.290 nan 0.000 0.543 291 E N -0.186 120.046 120.200 0.052 0.000 2.023 291 E HA -0.139 4.210 4.350 -0.002 0.000 0.196 291 E C 2.666 179.362 176.600 0.161 0.000 1.003 291 E CA 1.530 58.013 56.400 0.139 0.000 0.809 291 E CB -0.292 29.505 29.700 0.162 0.000 0.755 291 E HN 0.163 nan 8.360 nan 0.000 0.449 292 V N 1.333 121.312 119.914 0.107 0.000 2.282 292 V HA -0.302 3.817 4.120 -0.002 0.000 0.249 292 V C 2.177 178.280 176.094 0.015 0.000 1.057 292 V CA 2.347 64.682 62.300 0.059 0.000 1.032 292 V CB -0.713 31.085 31.823 -0.041 0.000 0.645 292 V HN 0.480 nan 8.190 nan 0.000 0.447 293 D N -0.929 119.461 120.400 -0.017 0.000 2.149 293 D HA -0.237 4.402 4.640 -0.002 0.000 0.198 293 D C 1.899 178.247 176.300 0.080 0.000 0.990 293 D CA 1.259 55.252 54.000 -0.012 0.000 0.839 293 D CB -0.174 40.588 40.800 -0.062 0.000 0.948 293 D HN 0.371 nan 8.370 nan 0.000 0.460 294 F N 1.721 121.643 119.950 -0.047 0.000 2.060 294 F HA -0.059 4.467 4.527 -0.002 0.000 0.295 294 F C 2.182 177.974 175.800 -0.013 0.000 1.120 294 F CA 1.404 59.387 58.000 -0.028 0.000 1.205 294 F CB -0.517 38.472 39.000 -0.019 0.000 0.986 294 F HN -0.135 nan 8.300 nan 0.000 0.470 295 R N 0.469 120.890 120.500 -0.132 0.000 2.133 295 R HA -0.255 4.083 4.340 -0.002 0.000 0.245 295 R C 2.236 178.414 176.300 -0.204 0.000 1.137 295 R CA 2.109 58.074 56.100 -0.225 0.000 0.947 295 R CB -1.631 28.637 30.300 -0.053 0.000 0.865 295 R HN 0.361 nan 8.270 nan 0.000 0.437 296 L N 0.726 121.887 121.223 -0.104 0.000 1.989 296 L HA -0.199 4.140 4.340 -0.002 0.000 0.211 296 L C 2.801 179.614 176.870 -0.095 0.000 1.071 296 L CA 2.375 57.168 54.840 -0.078 0.000 0.749 296 L CB -0.960 41.075 42.059 -0.039 0.000 0.890 296 L HN 0.394 nan 8.230 nan 0.000 0.431 297 T N -3.839 110.661 114.554 -0.089 0.000 2.881 297 T HA -0.167 4.182 4.350 -0.002 0.000 0.270 297 T C 1.684 176.313 174.700 -0.119 0.000 1.068 297 T CA 1.007 63.071 62.100 -0.061 0.000 1.131 297 T CB -0.321 68.562 68.868 0.026 0.000 0.871 297 T HN 0.226 nan 8.240 nan 0.000 0.479 298 E N 1.311 121.349 120.200 -0.271 0.000 2.338 298 E HA 0.101 4.450 4.350 -0.002 0.000 0.197 298 E C 1.841 178.348 176.600 -0.155 0.000 1.007 298 E CA 0.883 57.120 56.400 -0.271 0.000 0.849 298 E CB -0.355 29.057 29.700 -0.480 0.000 0.774 298 E HN 0.802 nan 8.360 nan 0.000 0.506 299 G N 0.152 108.875 108.800 -0.128 0.000 2.175 299 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.182 299 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.182 299 G C 0.541 175.399 174.900 -0.070 0.000 1.003 299 G CA 0.096 45.148 45.100 -0.079 0.000 0.666 299 G HN 0.512 nan 8.290 nan 0.000 0.506 300 A N -0.161 122.604 122.820 -0.091 0.000 2.433 300 A HA 0.493 4.812 4.320 -0.002 0.000 0.250 300 A C 0.608 178.168 177.584 -0.039 0.000 1.113 300 A CA 0.767 52.765 52.037 -0.065 0.000 0.794 300 A CB 0.038 18.993 19.000 -0.075 0.000 1.067 300 A HN 0.762 nan 8.150 nan 0.000 0.510 301 N N -0.375 118.311 118.700 -0.023 0.000 2.405 301 N HA 0.069 4.808 4.740 -0.002 0.000 0.260 301 N C 0.985 176.496 175.510 0.001 0.000 1.152 301 N CA 0.124 53.169 53.050 -0.009 0.000 0.948 301 N CB 0.356 38.841 38.487 -0.003 0.000 1.111 301 N HN 0.795 nan 8.380 nan 0.000 0.485 302 E N 3.079 123.280 120.200 0.001 0.000 2.110 302 E HA -0.386 3.963 4.350 -0.002 0.000 0.225 302 E C 1.776 178.391 176.600 0.025 0.000 1.063 302 E CA 1.816 58.222 56.400 0.010 0.000 0.906 302 E CB 0.072 29.778 29.700 0.009 0.000 0.795 302 E HN 0.594 nan 8.360 nan 0.000 0.479 303 R N -0.053 120.462 120.500 0.026 0.000 2.091 303 R HA -0.162 4.177 4.340 -0.002 0.000 0.238 303 R C 2.422 178.754 176.300 0.053 0.000 1.136 303 R CA 1.916 58.038 56.100 0.037 0.000 0.959 303 R CB -0.252 30.066 30.300 0.030 0.000 0.856 303 R HN 0.321 nan 8.270 nan 0.000 0.437 304 I N 0.108 120.703 120.570 0.043 0.000 2.406 304 I HA -0.192 3.977 4.170 -0.002 0.000 0.249 304 I C 2.286 178.438 176.117 0.058 0.000 1.122 304 I CA 0.649 61.977 61.300 0.048 0.000 1.431 304 I CB -0.337 37.678 38.000 0.025 0.000 1.087 304 I HN 0.135 nan 8.210 nan 0.000 0.424 305 Q N 0.531 120.362 119.800 0.051 0.000 2.119 305 Q HA -0.088 4.251 4.340 -0.002 0.000 0.201 305 Q C 2.315 178.390 176.000 0.125 0.000 0.972 305 Q CA 1.312 57.156 55.803 0.069 0.000 0.847 305 Q CB -0.309 28.454 28.738 0.042 0.000 0.903 305 Q HN 0.355 nan 8.270 nan 0.000 0.433 306 L N 1.351 122.642 121.223 0.112 0.000 2.005 306 L HA -0.163 4.176 4.340 -0.002 0.000 0.207 306 L C 1.732 178.732 176.870 0.217 0.000 1.072 306 L CA 1.854 56.784 54.840 0.151 0.000 0.744 306 L CB -1.004 41.113 42.059 0.097 0.000 0.895 306 L HN 0.126 nan 8.230 nan 0.000 0.433 307 D N -0.514 119.994 120.400 0.180 0.000 2.144 307 D HA -0.138 4.501 4.640 -0.002 0.000 0.199 307 D C 2.154 178.637 176.300 0.305 0.000 0.984 307 D CA 1.385 55.537 54.000 0.254 0.000 0.834 307 D CB -0.147 40.792 40.800 0.232 0.000 0.955 307 D HN 0.334 nan 8.370 nan 0.000 0.465 308 A N -0.380 122.546 122.820 0.175 0.000 2.125 308 A HA -0.207 4.112 4.320 -0.002 0.000 0.219 308 A C 1.984 179.632 177.584 0.106 0.000 1.156 308 A CA 1.001 53.076 52.037 0.063 0.000 0.671 308 A CB -0.742 18.262 19.000 0.007 0.000 0.794 308 A HN 0.379 nan 8.150 nan 0.000 0.459 309 Y N -0.263 120.118 120.300 0.136 0.000 2.448 309 Y HA 0.176 4.725 4.550 -0.002 0.000 0.289 309 Y C 1.707 177.753 175.900 0.244 0.000 1.114 309 Y CA 0.847 59.094 58.100 0.244 0.000 1.235 309 Y CB -0.010 38.579 38.460 0.214 0.000 1.045 309 Y HN 0.189 nan 8.280 nan 0.000 0.554 310 L N -0.519 120.856 121.223 0.253 0.000 2.156 310 L HA -0.073 4.266 4.340 -0.002 0.000 0.208 310 L C 2.689 179.714 176.870 0.258 0.000 1.095 310 L CA 0.833 55.805 54.840 0.220 0.000 0.770 310 L CB -0.830 41.389 42.059 0.266 0.000 0.914 310 L HN 0.276 nan 8.230 nan 0.000 0.439 311 A N -0.242 122.698 122.820 0.201 0.000 1.851 311 A HA -0.277 4.042 4.320 -0.002 0.000 0.216 311 A C 2.102 179.658 177.584 -0.046 0.000 1.195 311 A CA 1.566 53.543 52.037 -0.101 0.000 0.622 311 A CB -0.996 17.829 19.000 -0.292 0.000 0.831 311 A HN 0.305 nan 8.150 nan 0.000 0.444 312 Y N 0.272 120.504 120.300 -0.113 0.000 2.096 312 Y HA -0.265 4.284 4.550 -0.002 0.000 0.278 312 Y C 2.263 178.060 175.900 -0.171 0.000 1.192 312 Y CA 1.805 59.815 58.100 -0.150 0.000 1.143 312 Y CB -0.683 37.652 38.460 -0.209 0.000 0.963 312 Y HN 0.246 nan 8.280 nan 0.000 0.505 313 L N -0.978 120.214 121.223 -0.051 0.000 2.141 313 L HA -0.163 4.176 4.340 -0.002 0.000 0.209 313 L C 2.096 178.964 176.870 -0.005 0.000 1.094 313 L CA 1.514 56.307 54.840 -0.077 0.000 0.763 313 L CB -0.704 41.281 42.059 -0.124 0.000 0.908 313 L HN 0.162 nan 8.230 nan 0.000 0.437 314 S N -1.942 113.774 115.700 0.026 0.000 2.650 314 S HA -0.036 4.433 4.470 -0.002 0.000 0.219 314 S C 1.707 176.313 174.600 0.010 0.000 0.960 314 S CA 0.567 58.789 58.200 0.038 0.000 0.925 314 S CB -0.548 62.709 63.200 0.096 0.000 0.775 314 S HN 0.546 nan 8.310 nan 0.000 0.525 315 T N 0.419 114.977 114.554 0.007 0.000 3.009 315 T HA 0.222 4.571 4.350 -0.002 0.000 0.258 315 T C 1.268 175.975 174.700 0.011 0.000 1.063 315 T CA 0.035 62.139 62.100 0.006 0.000 1.139 315 T CB -0.730 68.150 68.868 0.021 0.000 0.890 315 T HN 0.421 nan 8.240 nan 0.000 0.471 316 L N 1.306 122.536 121.223 0.012 0.000 2.747 316 L HA 0.431 4.770 4.340 -0.002 0.000 0.248 316 L C 2.547 179.420 176.870 0.005 0.000 1.191 316 L CA -0.057 54.786 54.840 0.005 0.000 1.003 316 L CB -0.780 41.276 42.059 -0.005 0.000 1.235 316 L HN 0.299 nan 8.230 nan 0.000 0.426 317 A N 0.242 123.067 122.820 0.007 0.000 1.872 317 A HA -0.055 4.264 4.320 -0.002 0.000 0.214 317 A C 1.915 179.503 177.584 0.006 0.000 1.187 317 A CA 1.183 53.225 52.037 0.009 0.000 0.614 317 A CB 0.032 19.039 19.000 0.012 0.000 0.826 317 A HN 0.218 nan 8.150 nan 0.000 0.442 318 K N -0.277 120.126 120.400 0.005 0.000 2.726 318 K HA 0.429 4.747 4.320 -0.002 0.000 0.209 318 K C -0.167 176.435 176.600 0.004 0.000 1.082 318 K CA 0.688 56.977 56.287 0.004 0.000 1.081 318 K CB 0.372 32.874 32.500 0.003 0.000 0.830 318 K HN 0.548 nan 8.250 nan 0.000 0.470 319 K N 0.000 120.402 120.400 0.004 0.000 2.780 319 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 319 K CA 0.000 nan 56.287 nan 0.000 0.838 319 K CB 0.000 nan 32.500 nan 0.000 1.064 319 K HN 0.000 nan 8.250 nan 0.000 0.543