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_E 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 0.000 176.348 176.117 0.386 0.000 1.063 6 I CA 0.000 61.454 61.300 0.257 0.000 1.566 6 I CB 0.000 38.086 38.000 0.144 0.000 1.214 7 W N 2.378 123.748 121.300 0.115 0.000 2.276 7 W HA -0.251 4.412 4.660 0.005 0.000 0.307 7 W C 2.300 178.929 176.519 0.183 0.000 1.240 7 W CA 1.982 59.440 57.345 0.188 0.000 1.249 7 W CB -1.059 28.437 29.460 0.059 0.000 1.140 7 W HN 0.413 nan 8.180 nan 0.000 0.519 8 V N -0.066 120.034 119.914 0.310 0.000 3.241 8 V HA -0.178 3.945 4.120 0.005 0.000 0.269 8 V C 1.781 177.945 176.094 0.118 0.000 1.151 8 V CA 2.567 64.969 62.300 0.170 0.000 1.158 8 V CB -0.161 31.741 31.823 0.131 0.000 0.764 8 V HN 0.279 nan 8.190 nan 0.000 0.508 9 E N -0.221 120.065 120.200 0.143 0.000 2.288 9 E HA 0.004 4.357 4.350 0.005 0.000 0.200 9 E C 2.082 178.706 176.600 0.040 0.000 0.880 9 E CA 0.185 56.631 56.400 0.078 0.000 0.971 9 E CB -0.032 29.714 29.700 0.076 0.000 0.954 9 E HN 0.530 nan 8.360 nan 0.000 0.489 10 K N -0.358 120.075 120.400 0.055 0.000 2.442 10 K HA -0.175 4.148 4.320 0.005 0.000 0.200 10 K C 0.154 176.486 176.600 -0.446 0.000 1.045 10 K CA 1.303 57.501 56.287 -0.149 0.000 0.937 10 K CB 0.033 32.462 32.500 -0.119 0.000 0.757 10 K HN 0.222 nan 8.250 nan 0.000 0.474 11 Y N -0.596 119.656 120.300 -0.080 0.000 2.707 11 Y HA 0.257 4.810 4.550 0.005 0.000 0.249 11 Y C -0.275 175.532 175.900 -0.155 0.000 1.166 11 Y CA -0.804 57.220 58.100 -0.126 0.000 1.184 11 Y CB 0.470 38.844 38.460 -0.142 0.000 1.240 11 Y HN -0.164 nan 8.280 nan 0.000 0.547 12 R N 2.832 123.308 120.500 -0.039 0.000 2.488 12 R HA 0.029 4.372 4.340 0.005 0.000 0.317 12 R C -2.501 173.724 176.300 -0.125 0.000 0.941 12 R CA -1.121 54.924 56.100 -0.091 0.000 1.076 12 R CB 0.087 30.343 30.300 -0.073 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 -0.436 176.751 177.300 -0.189 0.000 1.193 13 P CA 0.313 63.328 63.100 -0.142 0.000 0.770 13 P CB 0.678 32.299 31.700 -0.131 0.000 0.836 14 R N -0.127 120.267 120.500 -0.176 0.000 2.250 14 R HA 0.178 4.521 4.340 0.005 0.000 0.194 14 R C 0.839 176.997 176.300 -0.237 0.000 0.927 14 R CA 0.344 56.314 56.100 -0.217 0.000 1.052 14 R CB 0.164 30.377 30.300 -0.145 0.000 1.055 14 R HN 0.422 nan 8.270 nan 0.000 0.537 15 T N -0.466 113.982 114.554 -0.177 0.000 2.907 15 T HA 0.216 4.569 4.350 0.005 0.000 0.292 15 T C 0.816 175.432 174.700 -0.140 0.000 1.043 15 T CA -0.806 61.197 62.100 -0.161 0.000 1.003 15 T CB 1.292 70.092 68.868 -0.114 0.000 1.084 15 T HN -0.154 nan 8.240 nan 0.000 0.483 16 L N 2.644 123.786 121.223 -0.135 0.000 2.089 16 L HA -0.090 4.253 4.340 0.005 0.000 0.213 16 L C 2.173 178.993 176.870 -0.084 0.000 1.079 16 L CA 1.900 56.674 54.840 -0.109 0.000 0.758 16 L CB -1.378 40.622 42.059 -0.100 0.000 0.891 16 L HN 0.773 nan 8.230 nan 0.000 0.433 17 D N -0.400 119.957 120.400 -0.072 0.000 2.228 17 D HA -0.190 4.453 4.640 0.005 0.000 0.203 17 D C 2.052 178.323 176.300 -0.048 0.000 0.988 17 D CA 0.972 54.940 54.000 -0.054 0.000 0.864 17 D CB 0.092 40.863 40.800 -0.047 0.000 0.928 17 D HN 0.460 nan 8.370 nan 0.000 0.469 18 E N -0.617 119.547 120.200 -0.060 0.000 2.474 18 E HA 0.047 4.400 4.350 0.005 0.000 0.194 18 E C -0.194 176.379 176.600 -0.045 0.000 1.041 18 E CA -0.062 56.306 56.400 -0.052 0.000 0.874 18 E CB 0.928 30.587 29.700 -0.068 0.000 0.914 18 E HN 0.046 nan 8.360 nan 0.000 0.498 19 V N 2.247 122.133 119.914 -0.046 0.000 2.389 19 V HA 0.093 4.216 4.120 0.005 0.000 0.264 19 V C 0.307 176.407 176.094 0.010 0.000 1.049 19 V CA -0.217 62.072 62.300 -0.018 0.000 0.932 19 V CB 1.149 32.960 31.823 -0.020 0.000 1.011 19 V HN -0.106 nan 8.190 nan 0.000 0.475 20 V N 5.193 125.142 119.914 0.058 0.000 2.973 20 V HA 0.786 4.909 4.120 0.005 0.000 0.314 20 V C 1.356 177.498 176.094 0.080 0.000 1.066 20 V CA 0.966 63.307 62.300 0.068 0.000 1.021 20 V CB 1.432 33.312 31.823 0.095 0.000 1.076 20 V HN 1.151 nan 8.190 nan 0.000 0.462 21 G N 2.619 111.448 108.800 0.047 0.000 2.245 21 G HA2 -0.223 3.740 3.960 0.005 0.000 0.264 21 G HA3 -0.223 3.740 3.960 0.005 0.000 0.264 21 G C 0.397 175.298 174.900 0.002 0.000 0.985 21 G CA 0.568 45.688 45.100 0.034 0.000 0.625 21 G HN 0.711 nan 8.290 nan 0.000 0.536 22 Q N 0.557 120.341 119.800 -0.026 0.000 2.182 22 Q HA 0.189 4.532 4.340 0.005 0.000 0.270 22 Q C 0.948 176.872 176.000 -0.128 0.000 0.861 22 Q CA -0.065 55.673 55.803 -0.107 0.000 1.098 22 Q CB 0.471 29.099 28.738 -0.183 0.000 1.188 22 Q HN 0.489 nan 8.270 nan 0.000 0.464 23 D N 1.786 122.143 120.400 -0.073 0.000 2.160 23 D HA -0.265 4.378 4.640 0.005 0.000 0.189 23 D C 1.543 177.801 176.300 -0.071 0.000 1.003 23 D CA 1.277 55.240 54.000 -0.061 0.000 0.846 23 D CB 0.314 41.094 40.800 -0.035 0.000 0.949 23 D HN 0.352 nan 8.370 nan 0.000 0.446 24 E N 0.436 120.596 120.200 -0.065 0.000 2.149 24 E HA -0.228 4.125 4.350 0.005 0.000 0.215 24 E C 2.198 178.761 176.600 -0.060 0.000 1.055 24 E CA 1.546 57.914 56.400 -0.053 0.000 0.870 24 E CB -0.139 29.528 29.700 -0.055 0.000 0.764 24 E HN 0.147 nan 8.360 nan 0.000 0.463 25 V N 0.434 120.252 119.914 -0.160 0.000 2.331 25 V HA -0.182 3.941 4.120 0.005 0.000 0.242 25 V C 2.509 178.482 176.094 -0.202 0.000 1.034 25 V CA 1.449 63.622 62.300 -0.212 0.000 1.027 25 V CB -0.349 31.106 31.823 -0.614 0.000 0.667 25 V HN 0.210 nan 8.190 nan 0.000 0.457 26 I N -0.336 120.104 120.570 -0.216 0.000 2.252 26 I HA -0.283 3.890 4.170 0.005 0.000 0.245 26 I C 2.671 178.744 176.117 -0.072 0.000 1.102 26 I CA 1.470 62.674 61.300 -0.159 0.000 1.385 26 I CB -0.385 37.533 38.000 -0.138 0.000 1.064 26 I HN 0.334 nan 8.210 nan 0.000 0.414 27 Q N 0.482 120.253 119.800 -0.048 0.000 2.133 27 Q HA -0.297 4.046 4.340 0.005 0.000 0.208 27 Q C 2.215 178.225 176.000 0.017 0.000 0.991 27 Q CA 2.343 58.137 55.803 -0.015 0.000 0.867 27 Q CB -0.162 28.570 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 4.366 4.340 0.005 0.000 0.195 28 R C 1.756 178.197 176.300 0.236 0.000 0.957 28 R CA 0.299 56.477 56.100 0.130 0.000 1.024 28 R CB -0.150 30.259 30.300 0.182 0.000 0.952 28 R HN 0.106 nan 8.270 nan 0.000 0.484 29 L N 1.109 122.402 121.223 0.116 0.000 2.313 29 L HA 0.141 4.484 4.340 0.005 0.000 0.214 29 L C 1.731 178.677 176.870 0.126 0.000 1.119 29 L CA 1.509 56.394 54.840 0.075 0.000 0.809 29 L CB -0.035 41.871 42.059 -0.255 0.000 0.933 29 L HN 0.095 nan 8.230 nan 0.000 0.449 30 K N -0.842 119.597 120.400 0.064 0.000 2.097 30 K HA -0.015 4.307 4.320 0.005 0.000 0.205 30 K C 1.745 178.380 176.600 0.059 0.000 1.050 30 K CA 1.021 57.332 56.287 0.040 0.000 0.938 30 K CB -0.490 32.011 32.500 0.002 0.000 0.718 30 K HN 0.430 nan 8.250 nan 0.000 0.442 31 G N -0.828 108.001 108.800 0.049 0.000 2.916 31 G HA2 -0.180 3.783 3.960 0.005 0.000 0.205 31 G HA3 -0.180 3.783 3.960 0.005 0.000 0.205 31 G C 0.493 175.303 174.900 -0.149 0.000 1.163 31 G CA 0.431 45.500 45.100 -0.053 0.000 0.821 31 G HN 0.295 nan 8.290 nan 0.000 0.515 32 Y N -0.923 119.397 120.300 0.034 0.000 2.481 32 Y HA 0.168 4.721 4.550 0.005 0.000 0.247 32 Y C 2.238 178.174 175.900 0.060 0.000 1.151 32 Y CA 0.102 58.234 58.100 0.054 0.000 1.238 32 Y CB 0.868 39.376 38.460 0.081 0.000 1.179 32 Y HN 0.138 nan 8.280 nan 0.000 0.524 33 V N -3.752 116.250 119.914 0.147 0.000 3.263 33 V HA 0.072 4.195 4.120 0.005 0.000 0.248 33 V C 1.454 177.587 176.094 0.065 0.000 1.145 33 V CA 0.949 63.306 62.300 0.095 0.000 1.107 33 V CB 0.138 31.979 31.823 0.031 0.000 0.797 33 V HN 0.161 nan 8.190 nan 0.000 0.467 34 E N 1.071 121.294 120.200 0.038 0.000 2.107 34 E HA -0.068 4.285 4.350 0.005 0.000 0.191 34 E C 2.283 178.896 176.600 0.023 0.000 0.982 34 E CA 1.343 57.755 56.400 0.019 0.000 0.809 34 E CB -0.045 29.653 29.700 -0.003 0.000 0.756 34 E HN 0.600 nan 8.360 nan 0.000 0.459 35 R N 0.393 120.902 120.500 0.016 0.000 2.254 35 R HA 0.110 4.453 4.340 0.005 0.000 0.195 35 R C 0.134 176.459 176.300 0.042 0.000 0.957 35 R CA 0.108 56.211 56.100 0.005 0.000 1.024 35 R CB 0.151 30.422 30.300 -0.048 0.000 0.952 35 R HN -0.086 nan 8.270 nan 0.000 0.484 36 K N 1.272 121.741 120.400 0.116 0.000 3.244 36 K HA -0.144 4.179 4.320 0.005 0.000 0.270 36 K C -1.010 175.565 176.600 -0.041 0.000 1.016 36 K CA 0.276 56.710 56.287 0.245 0.000 0.754 36 K CB -1.159 31.534 32.500 0.322 0.000 1.326 36 K HN 0.177 nan 8.250 nan 0.000 0.465 37 N N 0.910 119.601 118.700 -0.015 0.000 2.321 37 N HA 0.474 5.216 4.740 0.005 0.000 0.299 37 N C -0.911 174.677 175.510 0.130 0.000 1.048 37 N CA -0.495 52.465 53.050 -0.151 0.000 0.836 37 N CB 1.208 39.704 38.487 0.015 0.000 1.269 37 N HN 0.059 nan 8.380 nan 0.000 0.486 38 I N 3.581 124.112 120.570 -0.064 0.000 2.531 38 I HA 0.289 4.462 4.170 0.005 0.000 0.283 38 I C -2.494 173.617 176.117 -0.010 0.000 1.083 38 I CA -1.895 59.461 61.300 0.094 0.000 1.071 38 I CB 1.807 39.994 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 -0.351 176.952 177.300 0.005 0.000 1.249 39 P CA -0.247 62.839 63.100 -0.023 0.000 0.806 39 P CB 0.278 32.034 31.700 0.095 0.000 0.984 40 H N 1.760 120.929 119.070 0.165 0.000 3.221 40 H HA -0.090 4.469 4.556 0.004 0.000 0.272 40 H C 0.156 175.580 175.328 0.159 0.000 0.865 40 H CA 0.330 56.491 56.048 0.188 0.000 1.419 40 H CB -0.336 29.549 29.762 0.205 0.000 1.377 40 H HN 0.236 nan 8.280 nan 0.000 0.535 41 L N 4.536 125.905 121.223 0.243 0.000 2.326 41 L HA 0.212 4.555 4.340 0.005 0.000 0.278 41 L C 0.436 177.440 176.870 0.222 0.000 1.092 41 L CA 0.155 55.164 54.840 0.282 0.000 0.810 41 L CB 0.870 43.020 42.059 0.152 0.000 1.153 41 L HN 0.487 nan 8.230 nan 0.000 0.439 42 L N 4.151 125.600 121.223 0.376 0.000 2.319 42 L HA 0.481 4.824 4.340 0.005 0.000 0.281 42 L C -1.160 176.140 176.870 0.716 0.000 1.005 42 L CA -0.218 54.825 54.840 0.337 0.000 0.828 42 L CB 0.687 42.861 42.059 0.191 0.000 1.227 42 L HN 0.419 nan 8.230 nan 0.000 0.415 43 F N 3.384 123.531 119.950 0.329 0.000 2.385 43 F HA 0.308 4.838 4.527 0.005 0.000 0.360 43 F C 0.508 176.448 175.800 0.233 0.000 1.122 43 F CA -0.703 57.544 58.000 0.411 0.000 1.090 43 F CB 2.019 41.188 39.000 0.281 0.000 1.150 43 F HN 0.416 nan 8.300 nan 0.000 0.472 44 S N 3.432 119.415 115.700 0.472 0.000 2.501 44 S HA 0.949 5.422 4.470 0.005 0.000 0.301 44 S C -0.369 174.394 174.600 0.271 0.000 1.096 44 S CA -0.178 58.185 58.200 0.272 0.000 1.063 44 S CB 1.818 65.156 63.200 0.230 0.000 1.042 44 S HN 1.024 nan 8.310 nan 0.000 0.494 45 G N 3.013 111.874 108.800 0.102 0.000 2.339 45 G HA2 0.332 4.295 3.960 0.005 0.000 0.302 45 G HA3 0.332 4.295 3.960 0.005 0.000 0.302 45 G C -3.554 171.323 174.900 -0.038 0.000 1.425 45 G CA -0.797 44.357 45.100 0.090 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 -2.553 174.726 177.300 -0.035 0.000 1.227 46 P CA -0.690 62.383 63.100 -0.044 0.000 0.788 46 P CB 0.049 31.756 31.700 0.011 0.000 0.926 47 P HA 0.146 nan 4.420 nan 0.000 0.282 47 P C 0.429 177.743 177.300 0.024 0.000 1.249 47 P CA 0.282 63.377 63.100 -0.008 0.000 0.806 47 P CB 0.380 32.077 31.700 -0.004 0.000 0.984 48 G N 1.813 110.642 108.800 0.049 0.000 2.212 48 G HA2 -0.200 3.763 3.960 0.005 0.000 0.255 48 G HA3 -0.200 3.763 3.960 0.005 0.000 0.255 48 G C 0.417 175.403 174.900 0.144 0.000 1.062 48 G CA 0.492 45.657 45.100 0.108 0.000 0.815 48 G HN 0.692 nan 8.290 nan 0.000 0.497 49 T N -3.888 110.735 114.554 0.114 0.000 2.958 49 T HA 0.515 4.868 4.350 0.005 0.000 0.256 49 T C 1.785 176.617 174.700 0.221 0.000 0.983 49 T CA 1.292 63.494 62.100 0.170 0.000 0.924 49 T CB 1.142 70.103 68.868 0.154 0.000 1.136 49 T HN 1.995 nan 8.240 nan 0.000 0.506 50 G N 1.496 110.340 108.800 0.074 0.000 2.200 50 G HA2 -0.137 3.826 3.960 0.005 0.000 0.145 50 G HA3 -0.137 3.826 3.960 0.005 0.000 0.145 50 G C 0.680 175.496 174.900 -0.140 0.000 1.021 50 G CA 0.091 45.233 45.100 0.069 0.000 0.720 50 G HN 0.377 nan 8.290 nan 0.000 0.494 51 K N 0.132 120.215 120.400 -0.527 0.000 1.991 51 K HA -0.089 4.234 4.320 0.005 0.000 0.212 51 K C 2.579 179.209 176.600 0.050 0.000 1.049 51 K CA 2.136 58.105 56.287 -0.530 0.000 0.932 51 K CB -0.334 31.964 32.500 -0.336 0.000 0.717 51 K HN 0.312 nan 8.250 nan 0.000 0.441 52 T N 1.065 115.605 114.554 -0.024 0.000 2.788 52 T HA -0.137 4.215 4.350 0.005 0.000 0.268 52 T C 2.017 176.554 174.700 -0.271 0.000 1.044 52 T CA 1.266 63.174 62.100 -0.320 0.000 1.139 52 T CB -0.313 68.465 68.868 -0.151 0.000 0.867 52 T HN 0.329 nan 8.240 nan 0.000 0.454 53 A N 2.058 124.799 122.820 -0.131 0.000 1.858 53 A HA -0.149 4.174 4.320 0.005 0.000 0.216 53 A C 2.695 180.196 177.584 -0.137 0.000 1.190 53 A CA 2.432 54.389 52.037 -0.133 0.000 0.617 53 A CB -1.403 17.549 19.000 -0.080 0.000 0.827 53 A HN 0.614 nan 8.150 nan 0.000 0.443 54 T N -2.552 111.991 114.554 -0.018 0.000 2.904 54 T HA 0.171 4.524 4.350 0.005 0.000 0.267 54 T C 1.802 176.521 174.700 0.033 0.000 1.059 54 T CA 1.529 63.635 62.100 0.010 0.000 1.137 54 T CB -0.420 68.498 68.868 0.083 0.000 0.879 54 T HN 0.573 nan 8.240 nan 0.000 0.467 55 A N 0.651 123.540 122.820 0.116 0.000 2.119 55 A HA 0.282 4.605 4.320 0.005 0.000 0.217 55 A C 2.236 179.596 177.584 -0.373 0.000 1.153 55 A CA 0.708 52.744 52.037 -0.002 0.000 0.692 55 A CB -0.642 18.294 19.000 -0.107 0.000 0.799 55 A HN 0.630 nan 8.150 nan 0.000 0.458 56 I N -0.729 119.539 120.570 -0.504 0.000 2.270 56 I HA -0.122 4.050 4.170 0.005 0.000 0.239 56 I C 2.800 178.499 176.117 -0.697 0.000 1.080 56 I CA 0.932 61.764 61.300 -0.780 0.000 1.383 56 I CB -0.313 37.310 38.000 -0.629 0.000 1.097 56 I HN 0.280 nan 8.210 nan 0.000 0.420 57 A N 0.629 123.160 122.820 -0.481 0.000 2.178 57 A HA -0.135 4.188 4.320 0.005 0.000 0.218 57 A C 2.224 179.601 177.584 -0.346 0.000 1.157 57 A CA 1.026 52.814 52.037 -0.414 0.000 0.689 57 A CB -0.535 18.299 19.000 -0.276 0.000 0.787 57 A HN 0.442 nan 8.150 nan 0.000 0.465 58 L N -1.089 119.952 121.223 -0.303 0.000 2.127 58 L HA 0.082 4.425 4.340 0.005 0.000 0.203 58 L C 2.471 179.123 176.870 -0.364 0.000 1.080 58 L CA 1.922 56.620 54.840 -0.237 0.000 0.768 58 L CB -1.027 40.973 42.059 -0.098 0.000 0.924 58 L HN 0.369 nan 8.230 nan 0.000 0.444 59 A N -0.154 122.388 122.820 -0.462 0.000 2.066 59 A HA -0.179 4.144 4.320 0.005 0.000 0.218 59 A C 2.366 179.587 177.584 -0.606 0.000 1.157 59 A CA 1.133 52.828 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 -0.601 119.494 120.500 -0.675 0.000 2.127 60 R HA -0.056 4.287 4.340 0.005 0.000 0.217 60 R C 0.615 176.684 176.300 -0.385 0.000 1.074 60 R CA 1.189 56.842 56.100 -0.744 0.000 0.991 60 R CB -0.019 29.654 30.300 -1.045 0.000 0.895 60 R HN 0.304 nan 8.270 nan 0.000 0.450 61 D N -0.214 119.978 120.400 -0.346 0.000 2.355 61 D HA 0.010 4.653 4.640 0.005 0.000 0.218 61 D C 1.152 177.333 176.300 -0.199 0.000 1.004 61 D CA 0.606 54.475 54.000 -0.218 0.000 0.880 61 D CB 0.467 41.160 40.800 -0.177 0.000 0.911 61 D HN 0.258 nan 8.370 nan 0.000 0.528 62 L N -1.554 119.460 121.223 -0.349 0.000 2.672 62 L HA 0.229 4.572 4.340 0.005 0.000 0.236 62 L C 1.122 177.841 176.870 -0.251 0.000 1.092 62 L CA 0.166 54.776 54.840 -0.383 0.000 0.887 62 L CB 0.342 42.021 42.059 -0.633 0.000 1.168 62 L HN -0.034 nan 8.230 nan 0.000 0.502 63 F N -1.300 118.635 119.950 -0.026 0.000 2.727 63 F HA 0.330 4.861 4.527 0.006 0.000 0.302 63 F C 1.885 177.730 175.800 0.076 0.000 1.107 63 F CA 0.236 58.253 58.000 0.028 0.000 1.277 63 F CB 0.617 39.671 39.000 0.090 0.000 1.079 63 F HN 0.111 nan 8.300 nan 0.000 0.594 64 G N 1.512 110.440 108.800 0.213 0.000 4.766 64 G HA2 -0.453 3.510 3.960 0.005 0.000 0.314 64 G HA3 -0.453 3.510 3.960 0.005 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 0.968 121.306 120.200 0.229 0.000 2.465 65 E HA 0.268 4.621 4.350 0.005 0.000 0.209 65 E C 1.280 177.918 176.600 0.063 0.000 0.951 65 E CA 0.556 57.056 56.400 0.168 0.000 0.997 65 E CB 0.239 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 0.937 119.707 118.700 0.117 0.000 2.546 66 N HA 0.078 4.821 4.740 0.005 0.000 0.286 66 N C 0.475 176.015 175.510 0.050 0.000 1.259 66 N CA -0.273 52.769 53.050 -0.014 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 0.495 121.872 121.300 0.129 0.000 2.441 67 W HA 0.082 4.745 4.660 0.005 0.000 0.302 67 W C 1.324 177.941 176.519 0.164 0.000 1.191 67 W CA 0.172 57.668 57.345 0.251 0.000 1.327 67 W CB -0.815 28.780 29.460 0.225 0.000 1.128 67 W HN 0.059 nan 8.180 nan 0.000 0.522 68 R N 0.986 121.230 120.500 -0.427 0.000 2.133 68 R HA -0.184 4.159 4.340 0.005 0.000 0.247 68 R C 1.767 178.019 176.300 -0.081 0.000 1.151 68 R CA 2.222 58.128 56.100 -0.323 0.000 0.971 68 R CB -0.562 29.352 30.300 -0.644 0.000 0.866 68 R HN 0.192 nan 8.270 nan 0.000 0.447 69 D N -0.186 120.150 120.400 -0.106 0.000 2.144 69 D HA -0.105 4.538 4.640 0.005 0.000 0.199 69 D C 1.262 177.571 176.300 0.014 0.000 0.984 69 D CA 1.100 55.064 54.000 -0.060 0.000 0.834 69 D CB -0.047 40.701 40.800 -0.087 0.000 0.955 69 D HN 0.289 nan 8.370 nan 0.000 0.465 70 N N 0.210 118.954 118.700 0.074 0.000 2.418 70 N HA -0.036 4.707 4.740 0.005 0.000 0.199 70 N C 0.592 176.230 175.510 0.213 0.000 1.044 70 N CA -0.228 52.969 53.050 0.244 0.000 0.943 70 N CB -0.836 37.687 38.487 0.060 0.000 1.154 70 N HN 0.096 nan 8.380 nan 0.000 0.467 71 F N 2.443 122.498 119.950 0.175 0.000 2.623 71 F HA 0.165 4.695 4.527 0.005 0.000 0.383 71 F C -0.015 175.781 175.800 -0.007 0.000 1.077 71 F CA 0.184 58.260 58.000 0.127 0.000 1.268 71 F CB 0.347 39.529 39.000 0.304 0.000 1.053 71 F HN -0.035 nan 8.300 nan 0.000 0.571 72 I N 5.987 126.047 120.570 -0.850 0.000 2.607 72 I HA 0.183 4.356 4.170 0.005 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 -0.657 0.000 1.042 72 I CB 1.851 39.619 38.000 -0.387 0.000 1.242 72 I HN 0.669 nan 8.210 nan 0.000 0.421 73 E N 8.205 128.144 120.200 -0.435 0.000 2.197 73 E HA 0.680 5.033 4.350 0.005 0.000 0.281 73 E C -1.354 175.232 176.600 -0.023 0.000 0.995 73 E CA -0.518 55.822 56.400 -0.100 0.000 0.808 73 E CB 1.437 31.230 29.700 0.156 0.000 1.093 73 E HN 0.605 nan 8.360 nan 0.000 0.394 74 M N 2.660 122.263 119.600 0.004 0.000 2.421 74 M HA 0.392 4.875 4.480 0.005 0.000 0.287 74 M C -0.967 175.329 176.300 -0.008 0.000 1.183 74 M CA -1.064 54.232 55.300 -0.007 0.000 0.916 74 M CB 1.681 34.258 32.600 -0.040 0.000 1.701 74 M HN 0.202 nan 8.290 nan 0.000 0.470 75 N N 1.731 120.433 118.700 0.002 0.000 2.475 75 N HA 0.306 5.049 4.740 0.005 0.000 0.267 75 N C 0.268 175.762 175.510 -0.027 0.000 1.169 75 N CA 0.473 53.518 53.050 -0.009 0.000 0.947 75 N CB 1.817 40.309 38.487 0.008 0.000 1.061 75 N HN 0.909 nan 8.380 nan 0.000 0.466 76 A N 2.642 125.433 122.820 -0.048 0.000 2.251 76 A HA -0.017 4.306 4.320 0.005 0.000 0.209 76 A C 1.742 179.304 177.584 -0.036 0.000 1.187 76 A CA 0.641 52.648 52.037 -0.050 0.000 0.823 76 A CB -0.214 18.739 19.000 -0.078 0.000 0.846 76 A HN 0.757 nan 8.150 nan 0.000 0.486 77 S N -0.955 114.729 115.700 -0.026 0.000 2.503 77 S HA 0.016 4.489 4.470 0.005 0.000 0.217 77 S C 0.411 175.004 174.600 -0.011 0.000 0.999 77 S CA 0.268 58.458 58.200 -0.017 0.000 0.914 77 S CB -0.247 62.946 63.200 -0.012 0.000 0.782 77 S HN 0.315 nan 8.310 nan 0.000 0.520 78 D N 3.038 123.433 120.400 -0.009 0.000 2.441 78 D HA 0.176 4.818 4.640 0.005 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 0.615 41.414 40.800 -0.003 0.000 1.084 78 D HN 0.435 nan 8.370 nan 0.000 0.514 79 E N 2.301 122.497 120.200 -0.006 0.000 2.333 79 E HA -0.246 4.107 4.350 0.005 0.000 0.200 79 E C 1.392 177.988 176.600 -0.006 0.000 1.010 79 E CA 0.995 57.390 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 0.023 120.521 120.500 -0.003 0.000 2.393 80 R HA 0.300 4.643 4.340 0.005 0.000 0.244 80 R C 1.299 177.599 176.300 0.001 0.000 0.920 80 R CA 0.614 56.714 56.100 -0.001 0.000 1.076 80 R CB 0.284 30.584 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 3.989 3.960 0.005 0.000 0.228 81 G HA3 0.026 3.989 3.960 0.005 0.000 0.228 81 G C 1.148 176.052 174.900 0.006 0.000 1.094 81 G CA -0.347 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 1.189 121.761 120.570 0.003 0.000 2.286 82 I HA -0.100 4.072 4.170 0.005 0.000 0.248 82 I C 1.123 177.254 176.117 0.024 0.000 1.115 82 I CA 1.618 62.923 61.300 0.009 0.000 1.392 82 I CB -0.094 37.901 38.000 -0.007 0.000 1.065 82 I HN 0.080 nan 8.210 nan 0.000 0.418 83 D N -0.061 120.351 120.400 0.020 0.000 2.305 83 D HA -0.044 4.599 4.640 0.005 0.000 0.206 83 D C 2.109 178.430 176.300 0.034 0.000 0.974 83 D CA 0.578 54.595 54.000 0.029 0.000 0.871 83 D CB 0.365 41.176 40.800 0.019 0.000 0.947 83 D HN 0.288 nan 8.370 nan 0.000 0.516 84 V N 0.959 120.888 119.914 0.025 0.000 2.951 84 V HA -0.055 4.068 4.120 0.005 0.000 0.255 84 V C 1.016 177.132 176.094 0.038 0.000 1.088 84 V CA 0.719 63.034 62.300 0.025 0.000 1.109 84 V CB 0.391 32.221 31.823 0.011 0.000 0.724 84 V HN -0.088 nan 8.190 nan 0.000 0.471 85 V N 1.542 121.477 119.914 0.035 0.000 2.370 85 V HA 0.350 4.473 4.120 0.005 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 -0.160 120.392 120.500 0.086 0.000 2.369 86 R HA 0.098 4.441 4.340 0.005 0.000 0.210 86 R C 1.784 178.158 176.300 0.123 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 4.579 4.556 0.003 0.000 0.277 87 H C 1.656 176.991 175.328 0.012 0.000 0.999 87 H CA 1.359 57.421 56.048 0.023 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 0.191 120.600 120.400 0.016 0.000 2.366 88 K HA 0.005 4.328 4.320 0.005 0.000 0.198 88 K C 1.258 177.825 176.600 -0.054 0.000 1.044 88 K CA 0.783 57.037 56.287 -0.055 0.000 0.973 88 K CB -0.146 32.308 32.500 -0.077 0.000 0.767 88 K HN 0.279 nan 8.250 nan 0.000 0.475 89 I N 0.526 121.085 120.570 -0.019 0.000 2.716 89 I HA -0.068 4.105 4.170 0.005 0.000 0.259 89 I C 1.506 177.562 176.117 -0.101 0.000 1.172 89 I CA 1.030 62.332 61.300 0.002 0.000 1.478 89 I CB -0.566 37.491 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 -0.086 4.237 4.320 0.005 0.000 0.200 90 K C 1.904 178.395 176.600 -0.181 0.000 1.050 90 K CA 0.507 56.703 56.287 -0.152 0.000 0.981 90 K CB 0.222 32.671 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 -0.153 4.200 4.350 0.005 0.000 0.192 91 E C 1.538 178.099 176.600 -0.064 0.000 0.983 91 E CA 0.923 57.234 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 4.823 4.527 0.005 0.000 0.296 92 F C 1.842 177.504 175.800 -0.231 0.000 1.099 92 F CA 1.036 58.914 58.000 -0.203 0.000 1.427 92 F CB -0.123 38.759 39.000 -0.198 0.000 1.079 92 F HN 0.139 nan 8.300 nan 0.000 0.536 93 A N -0.245 122.362 122.820 -0.354 0.000 2.095 93 A HA 0.094 4.417 4.320 0.005 0.000 0.212 93 A C 2.257 179.670 177.584 -0.285 0.000 1.162 93 A CA 0.357 52.102 52.037 -0.487 0.000 0.753 93 A CB -0.467 17.975 19.000 -0.930 0.000 0.840 93 A HN 0.334 nan 8.150 nan 0.000 0.468 94 R N 0.491 120.870 120.500 -0.202 0.000 2.161 94 R HA -0.018 4.325 4.340 0.005 0.000 0.213 94 R C 0.072 176.300 176.300 -0.121 0.000 1.055 94 R CA 1.169 57.200 56.100 -0.115 0.000 0.996 94 R CB -0.088 30.167 30.300 -0.076 0.000 0.901 94 R HN 0.518 nan 8.270 nan 0.000 0.456 95 T N -0.345 114.111 114.554 -0.164 0.000 2.737 95 T HA 0.523 4.876 4.350 0.005 0.000 0.296 95 T C -0.013 174.565 174.700 -0.203 0.000 0.922 95 T CA -0.636 61.369 62.100 -0.158 0.000 1.079 95 T CB 1.619 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 5.328 128.064 122.820 -0.141 0.000 2.401 96 A HA 0.548 4.871 4.320 0.005 0.000 0.259 96 A C -2.144 175.350 177.584 -0.150 0.000 1.103 96 A CA -1.788 50.172 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 0.037 nan 4.420 nan 0.000 0.255 97 P C -0.672 176.549 177.300 -0.130 0.000 1.173 97 P CA 0.424 63.395 63.100 -0.214 0.000 0.780 97 P CB -0.227 31.360 31.700 -0.187 0.000 0.758 98 I N 3.316 123.804 120.570 -0.137 0.000 2.576 98 I HA 0.277 4.450 4.170 0.005 0.000 0.288 98 I C 1.625 177.711 176.117 -0.052 0.000 1.126 98 I CA 1.310 62.560 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 4.207 112.993 108.800 -0.024 0.000 3.154 99 G HA2 0.161 4.124 3.960 0.005 0.000 0.114 99 G HA3 0.161 4.124 3.960 0.005 0.000 0.114 99 G C 0.533 175.444 174.900 0.017 0.000 2.421 99 G CA -0.039 45.063 45.100 0.002 0.000 1.271 99 G HN 1.003 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 4.615 3.960 0.005 0.000 0.208 100 G HA3 0.652 4.615 3.960 0.005 0.000 0.208 100 G C -0.127 174.821 174.900 0.080 0.000 0.786 100 G CA 1.404 46.533 45.100 0.048 0.000 0.803 100 G HN 1.721 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 5.246 4.320 0.005 0.000 0.324 101 A C -1.560 176.121 177.584 0.163 0.000 1.117 101 A CA -1.536 50.593 52.037 0.154 0.000 0.785 101 A CB 2.031 21.129 19.000 0.163 0.000 1.254 101 A HN -0.025 nan 8.150 nan 0.000 0.453 102 P HA 0.127 nan 4.420 nan 0.000 0.220 102 P C 0.016 177.512 177.300 0.326 0.000 1.154 102 P CA 0.788 64.060 63.100 0.286 0.000 0.830 102 P CB -0.015 31.847 31.700 0.271 0.000 0.803 103 F N -1.888 118.104 119.950 0.069 0.000 2.618 103 F HA 0.784 5.313 4.527 0.004 0.000 0.332 103 F C -0.191 175.672 175.800 0.106 0.000 1.061 103 F CA -1.458 56.576 58.000 0.056 0.000 0.974 103 F CB 1.662 40.708 39.000 0.077 0.000 1.310 103 F HN -0.498 nan 8.300 nan 0.000 0.491 104 K N 1.281 121.718 120.400 0.062 0.000 2.508 104 K HA 0.652 4.975 4.320 0.005 0.000 0.260 104 K C -1.684 175.116 176.600 0.332 0.000 0.949 104 K CA -0.764 55.532 56.287 0.015 0.000 0.834 104 K CB 3.242 35.309 32.500 -0.723 0.000 1.365 104 K HN 0.631 nan 8.250 nan 0.000 0.437 105 I N 2.588 123.538 120.570 0.633 0.000 2.569 105 I HA 0.470 4.643 4.170 0.005 0.000 0.296 105 I C -0.836 175.389 176.117 0.180 0.000 1.028 105 I CA -0.854 60.703 61.300 0.430 0.000 1.082 105 I CB 1.721 39.996 38.000 0.459 0.000 1.264 105 I HN 0.371 nan 8.210 nan 0.000 0.429 106 I N 5.276 125.809 120.570 -0.062 0.000 2.499 106 I HA 0.311 4.484 4.170 0.005 0.000 0.288 106 I C -1.028 175.059 176.117 -0.050 0.000 1.048 106 I CA -0.487 60.647 61.300 -0.277 0.000 1.062 106 I CB 1.984 39.706 38.000 -0.462 0.000 1.238 106 I HN 0.336 nan 8.210 nan 0.000 0.426 107 F N 7.487 127.264 119.950 -0.289 0.000 2.404 107 F HA 0.643 5.172 4.527 0.004 0.000 0.339 107 F C -1.015 174.749 175.800 -0.060 0.000 1.105 107 F CA -0.684 57.255 58.000 -0.100 0.000 1.087 107 F CB 1.227 40.214 39.000 -0.023 0.000 1.143 107 F HN 0.251 nan 8.300 nan 0.000 0.491 108 L N 6.300 127.115 121.223 -0.680 0.000 2.454 108 L HA 0.318 4.661 4.340 0.005 0.000 0.258 108 L C -0.784 175.708 176.870 -0.630 0.000 1.025 108 L CA -0.388 54.186 54.840 -0.443 0.000 0.901 108 L CB 0.315 42.267 42.059 -0.178 0.000 1.210 108 L HN 0.547 nan 8.230 nan 0.000 0.457 109 D N 2.806 122.902 120.400 -0.506 0.000 2.382 109 D HA 0.118 4.761 4.640 0.005 0.000 0.240 109 D C 0.414 176.625 176.300 -0.150 0.000 1.146 109 D CA 0.621 54.455 54.000 -0.278 0.000 0.897 109 D CB 0.919 41.731 40.800 0.020 0.000 1.197 109 D HN 0.503 nan 8.370 nan 0.000 0.432 110 E N 0.422 120.564 120.200 -0.098 0.000 2.637 110 E HA -0.286 4.067 4.350 0.005 0.000 0.265 110 E C 0.856 177.416 176.600 -0.067 0.000 1.073 110 E CA 0.652 57.016 56.400 -0.060 0.000 0.778 110 E CB -1.693 27.987 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 -0.093 0.000 1.917 111 A HA -0.217 4.106 4.320 0.005 0.000 0.219 111 A C 1.599 179.155 177.584 -0.047 0.000 1.182 111 A CA 1.843 53.831 52.037 -0.082 0.000 0.633 111 A CB -0.342 18.599 19.000 -0.098 0.000 0.819 111 A HN 0.420 nan 8.150 nan 0.000 0.448 112 D N -0.305 120.077 120.400 -0.029 0.000 2.644 112 D HA 0.297 4.940 4.640 0.005 0.000 0.252 112 D C 0.709 177.011 176.300 0.003 0.000 1.254 112 D CA 0.728 54.727 54.000 -0.001 0.000 0.884 112 D CB 0.015 40.829 40.800 0.023 0.000 1.034 112 D HN 0.349 nan 8.370 nan 0.000 0.473 113 A N 0.031 122.845 122.820 -0.010 0.000 2.390 113 A HA 0.267 4.589 4.320 0.005 0.000 0.225 113 A C 0.801 178.381 177.584 -0.007 0.000 1.232 113 A CA -0.321 51.714 52.037 -0.004 0.000 0.964 113 A CB 0.324 19.319 19.000 -0.008 0.000 1.064 113 A HN 0.254 nan 8.150 nan 0.000 0.525 114 L N 1.694 122.908 121.223 -0.016 0.000 2.334 114 L HA 0.375 4.718 4.340 0.005 0.000 0.277 114 L C 0.942 177.803 176.870 -0.015 0.000 1.075 114 L CA -0.475 54.353 54.840 -0.019 0.000 0.804 114 L CB 1.552 43.591 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 -0.013 0.000 2.868 115 T HA 0.324 4.677 4.350 0.005 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 1.398 70.261 68.868 -0.008 0.000 0.991 115 T HN 0.679 nan 8.240 nan 0.000 0.531 116 A N 1.833 124.643 122.820 -0.016 0.000 1.969 116 A HA -0.301 4.022 4.320 0.005 0.000 0.223 116 A C 1.778 179.346 177.584 -0.027 0.000 1.218 116 A CA 2.739 54.763 52.037 -0.021 0.000 0.667 116 A CB -1.514 17.476 19.000 -0.017 0.000 0.826 116 A HN 0.988 nan 8.150 nan 0.000 0.472 117 D N -0.207 120.179 120.400 -0.024 0.000 2.081 117 D HA 0.034 4.677 4.640 0.005 0.000 0.194 117 D C 2.281 178.561 176.300 -0.034 0.000 0.986 117 D CA 1.820 55.805 54.000 -0.025 0.000 0.837 117 D CB -0.498 40.291 40.800 -0.019 0.000 0.985 117 D HN 0.477 nan 8.370 nan 0.000 0.448 118 A N 0.659 123.458 122.820 -0.035 0.000 2.032 118 A HA -0.281 4.042 4.320 0.005 0.000 0.221 118 A C 2.021 179.565 177.584 -0.066 0.000 1.165 118 A CA 1.516 53.528 52.037 -0.043 0.000 0.645 118 A CB -0.661 18.316 19.000 -0.038 0.000 0.807 118 A HN 0.265 nan 8.150 nan 0.000 0.453 119 Q N -0.517 119.241 119.800 -0.069 0.000 2.135 119 Q HA -0.173 4.170 4.340 0.005 0.000 0.204 119 Q C 2.427 178.362 176.000 -0.108 0.000 0.981 119 Q CA 1.428 57.176 55.803 -0.093 0.000 0.856 119 Q CB -0.501 28.193 28.738 -0.073 0.000 0.902 119 Q HN 0.700 nan 8.270 nan 0.000 0.425 120 A N 1.781 124.553 122.820 -0.080 0.000 1.908 120 A HA -0.129 4.194 4.320 0.005 0.000 0.218 120 A C 2.413 179.944 177.584 -0.089 0.000 1.181 120 A CA 1.699 53.691 52.037 -0.077 0.000 0.627 120 A CB -0.838 18.132 19.000 -0.051 0.000 0.818 120 A HN 0.410 nan 8.150 nan 0.000 0.445 121 A N -0.953 121.820 122.820 -0.078 0.000 2.139 121 A HA -0.066 4.256 4.320 0.005 0.000 0.221 121 A C 2.036 179.563 177.584 -0.096 0.000 1.159 121 A CA 1.579 53.578 52.037 -0.063 0.000 0.662 121 A CB -0.577 18.399 19.000 -0.039 0.000 0.796 121 A HN 0.527 nan 8.150 nan 0.000 0.463 122 L N -0.888 120.221 121.223 -0.190 0.000 2.046 122 L HA -0.114 4.229 4.340 0.005 0.000 0.208 122 L C 2.545 179.273 176.870 -0.237 0.000 1.077 122 L CA 1.967 56.594 54.840 -0.355 0.000 0.747 122 L CB -0.301 41.452 42.059 -0.510 0.000 0.896 122 L HN 0.421 nan 8.230 nan 0.000 0.432 123 R N -0.602 119.799 120.500 -0.165 0.000 2.120 123 R HA -0.098 4.245 4.340 0.005 0.000 0.234 123 R C 1.689 177.953 176.300 -0.059 0.000 1.123 123 R CA 1.135 57.166 56.100 -0.115 0.000 0.975 123 R CB -0.022 30.224 30.300 -0.089 0.000 0.866 123 R HN 0.264 nan 8.270 nan 0.000 0.446 124 R N -0.595 119.880 120.500 -0.042 0.000 2.404 124 R HA 0.032 4.375 4.340 0.005 0.000 0.236 124 R C 0.372 176.648 176.300 -0.040 0.000 1.044 124 R CA 0.994 57.071 56.100 -0.039 0.000 1.133 124 R CB 0.462 30.747 30.300 -0.025 0.000 1.142 124 R HN 0.307 nan 8.270 nan 0.000 0.512 125 T N -4.998 109.577 114.554 0.036 0.000 3.186 125 T HA 0.223 4.576 4.350 0.005 0.000 0.292 125 T C 1.380 176.269 174.700 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 1.207 120.903 119.600 0.159 0.000 2.257 126 M HA 0.272 4.755 4.480 0.005 0.000 0.260 126 M C 2.255 178.675 176.300 0.200 0.000 1.102 126 M CA 1.246 56.676 55.300 0.217 0.000 1.169 126 M CB -0.151 32.417 32.600 -0.054 0.000 1.323 126 M HN 0.161 nan 8.290 nan 0.000 0.447 127 E N 0.066 120.306 120.200 0.067 0.000 2.274 127 E HA -0.118 4.235 4.350 0.005 0.000 0.194 127 E C 1.796 178.378 176.600 -0.029 0.000 0.996 127 E CA 0.833 57.252 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 4.466 4.480 0.005 0.000 0.264 128 M C -0.243 175.831 176.300 -0.378 0.000 1.125 128 M CA 0.942 56.035 55.300 -0.344 0.000 1.144 128 M CB 0.690 32.939 32.600 -0.584 0.000 1.353 128 M HN -0.072 nan 8.290 nan 0.000 0.466 129 Y N -0.551 119.833 120.300 0.139 0.000 2.748 129 Y HA 0.324 4.876 4.550 0.003 0.000 0.359 129 Y C 0.680 176.696 175.900 0.193 0.000 1.030 129 Y CA -0.728 57.458 58.100 0.144 0.000 1.169 129 Y CB 0.326 38.875 38.460 0.147 0.000 1.127 129 Y HN 0.146 nan 8.280 nan 0.000 0.644 130 S N -0.971 114.876 115.700 0.246 0.000 2.666 130 S HA 0.187 4.660 4.470 0.005 0.000 0.239 130 S C 0.687 175.349 174.600 0.103 0.000 1.031 130 S CA -0.464 57.836 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 1.499 121.975 120.400 0.126 0.000 2.399 131 K HA 0.296 4.619 4.320 0.005 0.000 0.204 131 K C 0.974 177.643 176.600 0.116 0.000 1.023 131 K CA 0.570 56.915 56.287 0.097 0.000 1.127 131 K CB 0.622 33.168 32.500 0.077 0.000 0.856 131 K HN 0.520 nan 8.250 nan 0.000 0.514 132 S N -2.105 113.681 115.700 0.144 0.000 3.718 132 S HA 0.112 4.585 4.470 0.005 0.000 0.238 132 S C 0.440 175.044 174.600 0.006 0.000 1.136 132 S CA -0.480 57.754 58.200 0.056 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 2.107 121.471 119.300 0.105 0.000 2.358 133 C HA 0.929 5.392 4.460 0.005 0.000 0.354 133 C C -0.078 175.023 174.990 0.186 0.000 1.183 133 C CA -0.292 58.788 59.018 0.103 0.000 2.150 133 C CB 1.301 29.117 27.740 0.127 0.000 2.361 133 C HN 0.686 nan 8.230 nan 0.000 0.535 134 R N 0.666 121.236 120.500 0.117 0.000 2.604 134 R HA 0.568 4.911 4.340 0.005 0.000 0.270 134 R C -1.835 174.508 176.300 0.072 0.000 1.052 134 R CA -0.206 55.980 56.100 0.144 0.000 0.902 134 R CB 1.025 31.427 30.300 0.172 0.000 1.233 134 R HN 0.579 nan 8.270 nan 0.000 0.455 135 F N 3.029 123.250 119.950 0.453 0.000 2.480 135 F HA 0.590 5.119 4.527 0.004 0.000 0.329 135 F C 0.117 176.009 175.800 0.154 0.000 1.091 135 F CA -0.646 57.512 58.000 0.264 0.000 0.972 135 F CB 1.421 40.536 39.000 0.192 0.000 1.150 135 F HN 0.160 nan 8.300 nan 0.000 0.467 136 I N 4.625 125.329 120.570 0.222 0.000 2.389 136 I HA 0.325 4.498 4.170 0.005 0.000 0.288 136 I C -1.027 174.997 176.117 -0.156 0.000 0.999 136 I CA -0.505 60.794 61.300 -0.000 0.000 1.129 136 I CB 1.444 39.419 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 4.724 4.340 0.005 0.000 0.286 137 L C 0.294 177.082 176.870 -0.136 0.000 1.024 137 L CA -0.263 54.470 54.840 -0.179 0.000 0.826 137 L CB 1.561 43.581 42.059 -0.065 0.000 1.211 137 L HN 0.563 nan 8.230 nan 0.000 0.422 138 S N 3.147 118.680 115.700 -0.278 0.000 2.525 138 S HA 0.652 5.125 4.470 0.005 0.000 0.278 138 S C -0.336 174.233 174.600 -0.053 0.000 1.234 138 S CA -0.555 57.604 58.200 -0.069 0.000 1.058 138 S CB 0.646 63.807 63.200 -0.066 0.000 0.983 138 S HN 0.790 nan 8.310 nan 0.000 0.495 139 C N 4.098 123.406 119.300 0.013 0.000 3.170 139 C HA 0.586 5.049 4.460 0.005 0.000 0.319 139 C C 1.185 176.144 174.990 -0.053 0.000 1.260 139 C CA -0.928 58.081 59.018 -0.015 0.000 1.374 139 C CB 0.715 28.465 27.740 0.018 0.000 1.739 139 C HN 0.825 nan 8.230 nan 0.000 0.479 140 N N -0.125 118.485 118.700 -0.150 0.000 2.106 140 N HA 0.056 4.799 4.740 0.005 0.000 0.188 140 N C -0.293 174.889 175.510 -0.548 0.000 1.029 140 N CA 1.403 54.212 53.050 -0.402 0.000 0.848 140 N CB -0.159 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 -1.524 118.806 120.300 0.050 0.000 2.457 141 Y HA 0.319 4.872 4.550 0.005 0.000 0.343 141 Y C 0.941 176.871 175.900 0.050 0.000 0.994 141 Y CA -0.872 57.259 58.100 0.052 0.000 1.031 141 Y CB 1.865 40.346 38.460 0.036 0.000 1.246 141 Y HN -0.390 nan 8.280 nan 0.000 0.449 142 V N 1.209 121.252 119.914 0.215 0.000 2.343 142 V HA -0.278 3.845 4.120 0.005 0.000 0.247 142 V C 2.229 178.387 176.094 0.107 0.000 1.051 142 V CA 2.584 64.966 62.300 0.136 0.000 1.036 142 V CB -0.300 31.591 31.823 0.113 0.000 0.654 142 V HN 0.975 nan 8.190 nan 0.000 0.451 143 S N -0.039 115.726 115.700 0.109 0.000 2.423 143 S HA -0.295 4.178 4.470 0.005 0.000 0.238 143 S C 1.925 176.559 174.600 0.057 0.000 1.028 143 S CA 2.028 60.263 58.200 0.058 0.000 1.000 143 S CB -0.404 62.807 63.200 0.018 0.000 0.797 143 S HN 0.551 nan 8.310 nan 0.000 0.487 144 R N -0.084 120.473 120.500 0.095 0.000 2.334 144 R HA 0.464 4.807 4.340 0.005 0.000 0.220 144 R C -0.447 175.881 176.300 0.046 0.000 0.917 144 R CA 0.104 56.250 56.100 0.076 0.000 1.073 144 R CB 0.031 30.404 30.300 0.123 0.000 1.056 144 R HN 0.467 nan 8.270 nan 0.000 0.506 145 I N 2.480 123.074 120.570 0.039 0.000 2.354 145 I HA 0.239 4.412 4.170 0.005 0.000 0.286 145 I C 0.252 176.373 176.117 0.005 0.000 1.007 145 I CA -1.168 60.141 61.300 0.015 0.000 1.167 145 I CB 1.355 39.364 38.000 0.014 0.000 1.320 145 I HN 0.057 nan 8.210 nan 0.000 0.458 146 I N 2.762 123.329 120.570 -0.006 0.000 2.948 146 I HA -0.024 4.149 4.170 0.005 0.000 0.303 146 I C 1.397 177.507 176.117 -0.012 0.000 1.224 146 I CA 0.075 61.369 61.300 -0.010 0.000 1.442 146 I CB 0.636 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 5.579 125.774 120.200 -0.008 0.000 2.070 147 E HA -0.157 4.196 4.350 0.005 0.000 0.197 147 E C -0.426 176.167 176.600 -0.012 0.000 1.004 147 E CA 1.884 58.280 56.400 -0.007 0.000 0.805 147 E CB -1.482 28.216 29.700 -0.004 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 1.055 178.333 177.300 -0.037 0.000 1.141 148 P CA 1.114 64.198 63.100 -0.026 0.000 0.774 148 P CB -0.127 31.554 31.700 -0.031 0.000 0.760 149 I N -1.914 118.633 120.570 -0.039 0.000 2.947 149 I HA -0.064 4.109 4.170 0.005 0.000 0.263 149 I C 2.268 178.373 176.117 -0.019 0.000 1.130 149 I CA 0.279 61.548 61.300 -0.052 0.000 1.448 149 I CB -0.676 37.280 38.000 -0.074 0.000 1.222 149 I HN -0.182 nan 8.210 nan 0.000 0.453 150 Q N 0.757 120.554 119.800 -0.004 0.000 2.217 150 Q HA -0.239 4.104 4.340 0.005 0.000 0.209 150 Q C 2.314 178.323 176.000 0.015 0.000 0.988 150 Q CA 1.883 57.693 55.803 0.012 0.000 0.878 150 Q CB -0.341 28.404 28.738 0.012 0.000 0.909 150 Q HN 0.365 nan 8.270 nan 0.000 0.424 151 S N 0.247 115.951 115.700 0.008 0.000 2.372 151 S HA -0.145 4.328 4.470 0.005 0.000 0.227 151 S C 1.499 176.118 174.600 0.031 0.000 1.044 151 S CA 1.231 59.439 58.200 0.013 0.000 1.050 151 S CB 0.005 63.207 63.200 0.003 0.000 0.901 151 S HN 0.299 nan 8.310 nan 0.000 0.447 152 R N -0.803 119.718 120.500 0.035 0.000 2.515 152 R HA 0.275 4.618 4.340 0.005 0.000 0.294 152 R C -0.805 175.581 176.300 0.144 0.000 1.021 152 R CA -0.169 55.981 56.100 0.084 0.000 1.081 152 R CB 0.036 30.369 30.300 0.055 0.000 1.263 152 R HN 0.264 nan 8.270 nan 0.000 0.557 153 C N 0.699 120.059 119.300 0.099 0.000 2.498 153 C HA 0.599 5.062 4.460 0.005 0.000 0.316 153 C C 0.378 175.403 174.990 0.058 0.000 1.209 153 C CA -1.038 58.050 59.018 0.118 0.000 1.518 153 C CB 1.530 29.329 27.740 0.097 0.000 2.147 153 C HN 0.454 nan 8.230 nan 0.000 0.483 154 A N 3.293 126.147 122.820 0.057 0.000 2.354 154 A HA 0.579 4.902 4.320 0.005 0.000 0.281 154 A C -0.210 177.171 177.584 -0.338 0.000 1.174 154 A CA -0.025 51.952 52.037 -0.100 0.000 0.828 154 A CB 0.224 19.220 19.000 -0.007 0.000 1.099 154 A HN 0.750 nan 8.150 nan 0.000 0.516 155 V N 2.964 122.581 119.914 -0.495 0.000 2.539 155 V HA 0.560 4.683 4.120 0.005 0.000 0.292 155 V C -0.800 174.811 176.094 -0.804 0.000 1.045 155 V CA -0.024 62.041 62.300 -0.392 0.000 0.945 155 V CB 1.073 32.820 31.823 -0.126 0.000 0.993 155 V HN 0.701 nan 8.190 nan 0.000 0.464 156 F N 3.588 123.664 119.950 0.211 0.000 2.579 156 F HA 0.557 5.087 4.527 0.005 0.000 0.325 156 F C 0.281 176.160 175.800 0.131 0.000 1.162 156 F CA -0.759 57.293 58.000 0.087 0.000 0.946 156 F CB 1.514 40.495 39.000 -0.033 0.000 1.211 156 F HN 0.237 nan 8.300 nan 0.000 0.447 157 R N 3.111 123.715 120.500 0.173 0.000 2.204 157 R HA 0.386 4.729 4.340 0.005 0.000 0.341 157 R C -1.260 175.113 176.300 0.121 0.000 1.035 157 R CA -0.590 55.626 56.100 0.193 0.000 0.887 157 R CB 0.480 30.855 30.300 0.124 0.000 1.114 157 R HN 0.365 nan 8.270 nan 0.000 0.473 158 F N 2.722 122.696 119.950 0.040 0.000 2.504 158 F HA 0.137 4.667 4.527 0.005 0.000 0.369 158 F C 1.068 176.883 175.800 0.025 0.000 1.082 158 F CA 0.081 58.086 58.000 0.008 0.000 1.216 158 F CB 0.494 39.488 39.000 -0.009 0.000 1.108 158 F HN 0.143 nan 8.300 nan 0.000 0.554 159 K N 4.983 125.468 120.400 0.141 0.000 2.098 159 K HA 0.326 4.649 4.320 0.005 0.000 0.258 159 K C -2.455 174.205 176.600 0.101 0.000 0.973 159 K CA -1.860 54.486 56.287 0.099 0.000 0.898 159 K CB 0.729 33.257 32.500 0.047 0.000 1.057 159 K HN 0.247 nan 8.250 nan 0.000 0.447 160 P HA -0.087 nan 4.420 nan 0.000 0.264 160 P C 0.720 178.032 177.300 0.019 0.000 1.229 160 P CA 0.128 63.253 63.100 0.042 0.000 0.780 160 P CB 0.439 32.152 31.700 0.021 0.000 0.808 161 V N 5.751 125.677 119.914 0.019 0.000 4.356 161 V HA -0.088 4.035 4.120 0.005 0.000 0.307 161 V C -2.039 174.034 176.094 -0.035 0.000 0.894 161 V CA 1.037 63.335 62.300 -0.003 0.000 1.002 161 V CB -1.351 30.459 31.823 -0.022 0.000 1.143 161 V HN 0.682 nan 8.190 nan 0.000 0.441 162 P HA 0.384 nan 4.420 nan 0.000 0.298 162 P C -0.555 176.704 177.300 -0.069 0.000 1.120 162 P CA -0.650 62.422 63.100 -0.046 0.000 1.271 162 P CB 1.424 33.113 31.700 -0.018 0.000 1.708 163 K N 0.222 120.593 120.400 -0.047 0.000 1.967 163 K HA -0.146 4.177 4.320 0.005 0.000 0.212 163 K C 1.408 177.987 176.600 -0.035 0.000 1.044 163 K CA 2.009 58.269 56.287 -0.045 0.000 0.942 163 K CB -0.338 32.148 32.500 -0.024 0.000 0.726 163 K HN 0.326 nan 8.250 nan 0.000 0.440 164 E N 0.413 120.604 120.200 -0.014 0.000 2.150 164 E HA -0.127 4.226 4.350 0.005 0.000 0.193 164 E C 1.751 178.359 176.600 0.014 0.000 0.985 164 E CA 1.208 57.608 56.400 0.001 0.000 0.814 164 E CB -0.211 29.491 29.700 0.005 0.000 0.752 164 E HN 0.443 nan 8.360 nan 0.000 0.466 165 A N 0.776 123.606 122.820 0.017 0.000 1.902 165 A HA -0.163 4.160 4.320 0.005 0.000 0.217 165 A C 2.181 179.826 177.584 0.102 0.000 1.181 165 A CA 1.691 53.761 52.037 0.054 0.000 0.623 165 A CB -0.478 18.556 19.000 0.057 0.000 0.818 165 A HN 0.331 nan 8.150 nan 0.000 0.443 166 M N -0.782 118.827 119.600 0.016 0.000 2.098 166 M HA -0.058 4.425 4.480 0.005 0.000 0.262 166 M C 2.133 178.467 176.300 0.056 0.000 1.072 166 M CA 2.199 57.479 55.300 -0.034 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 0.461 120.863 120.400 0.003 0.000 2.089 167 K HA -0.297 4.026 4.320 0.005 0.000 0.210 167 K C 2.078 178.706 176.600 0.047 0.000 1.048 167 K CA 2.244 58.544 56.287 0.021 0.000 0.926 167 K CB -0.188 32.315 32.500 0.005 0.000 0.714 167 K HN 0.375 nan 8.250 nan 0.000 0.448 168 K N 0.507 120.938 120.400 0.053 0.000 1.991 168 K HA -0.238 4.085 4.320 0.005 0.000 0.212 168 K C 2.237 178.875 176.600 0.062 0.000 1.049 168 K CA 1.821 58.138 56.287 0.050 0.000 0.932 168 K CB -0.232 32.295 32.500 0.046 0.000 0.717 168 K HN -0.047 nan 8.250 nan 0.000 0.441 169 R N 1.121 121.691 120.500 0.117 0.000 2.105 169 R HA -0.079 4.264 4.340 0.005 0.000 0.239 169 R C 2.070 178.403 176.300 0.055 0.000 1.135 169 R CA 1.569 57.730 56.100 0.102 0.000 0.967 169 R CB -0.755 29.669 30.300 0.206 0.000 0.861 169 R HN 0.370 nan 8.270 nan 0.000 0.442 170 L N -0.242 121.064 121.223 0.139 0.000 2.046 170 L HA -0.171 4.172 4.340 0.005 0.000 0.208 170 L C 2.422 179.327 176.870 0.059 0.000 1.077 170 L CA 1.357 56.270 54.840 0.122 0.000 0.747 170 L CB -0.470 41.667 42.059 0.130 0.000 0.896 170 L HN 0.235 nan 8.230 nan 0.000 0.432 171 L N -0.382 120.862 121.223 0.036 0.000 2.042 171 L HA -0.244 4.099 4.340 0.005 0.000 0.210 171 L C 2.599 179.444 176.870 -0.041 0.000 1.076 171 L CA 1.439 56.289 54.840 0.017 0.000 0.749 171 L CB -0.397 41.672 42.059 0.016 0.000 0.893 171 L HN 0.302 nan 8.230 nan 0.000 0.432 172 E N -0.012 120.142 120.200 -0.078 0.000 2.077 172 E HA -0.229 4.124 4.350 0.005 0.000 0.193 172 E C 2.169 178.565 176.600 -0.340 0.000 0.989 172 E CA 1.158 57.483 56.400 -0.125 0.000 0.800 172 E CB -0.068 29.593 29.700 -0.065 0.000 0.746 172 E HN 0.452 nan 8.360 nan 0.000 0.452 173 I N 0.859 121.062 120.570 -0.612 0.000 2.423 173 I HA -0.267 3.906 4.170 0.005 0.000 0.254 173 I C 2.206 177.684 176.117 -1.065 0.000 1.151 173 I CA 0.871 61.437 61.300 -1.223 0.000 1.421 173 I CB -0.973 36.615 38.000 -0.687 0.000 1.079 173 I HN 0.283 nan 8.210 nan 0.000 0.431 174 C N 0.348 119.480 119.300 -0.280 0.000 2.668 174 C HA -0.049 4.414 4.460 0.005 0.000 0.283 174 C C 2.801 177.767 174.990 -0.040 0.000 1.317 174 C CA 0.106 59.155 59.018 0.050 0.000 1.696 174 C CB -0.679 27.193 27.740 0.219 0.000 2.138 174 C HN 0.493 nan 8.230 nan 0.000 0.520 175 E N 1.066 121.241 120.200 -0.043 0.000 2.147 175 E HA -0.251 4.102 4.350 0.005 0.000 0.199 175 E C 1.453 178.024 176.600 -0.050 0.000 1.005 175 E CA 1.214 57.599 56.400 -0.025 0.000 0.810 175 E CB -0.080 29.609 29.700 -0.019 0.000 0.736 175 E HN 0.561 nan 8.360 nan 0.000 0.460 176 K N -0.143 120.189 120.400 -0.113 0.000 2.505 176 K HA 0.010 4.333 4.320 0.005 0.000 0.192 176 K C 0.619 177.130 176.600 -0.148 0.000 1.025 176 K CA 0.248 56.477 56.287 -0.097 0.000 1.086 176 K CB 0.428 32.915 32.500 -0.022 0.000 0.840 176 K HN 0.003 nan 8.250 nan 0.000 0.514 177 E N -0.552 119.553 120.200 -0.157 0.000 2.801 177 E HA 0.053 4.406 4.350 0.005 0.000 0.212 177 E C -0.033 176.667 176.600 0.166 0.000 0.963 177 E CA 0.022 56.406 56.400 -0.027 0.000 1.247 177 E CB 1.401 30.988 29.700 -0.187 0.000 1.076 177 E HN 0.334 nan 8.360 nan 0.000 0.504 178 G N 1.764 110.623 108.800 0.099 0.000 2.338 178 G HA2 -0.261 3.702 3.960 0.005 0.000 0.296 178 G HA3 -0.261 3.702 3.960 0.005 0.000 0.296 178 G C 0.100 175.088 174.900 0.146 0.000 1.040 178 G CA 0.685 45.847 45.100 0.104 0.000 1.004 178 G HN 0.101 nan 8.290 nan 0.000 0.509 179 V N 0.076 120.107 119.914 0.195 0.000 2.555 179 V HA 0.505 4.628 4.120 0.005 0.000 0.302 179 V C 0.393 176.555 176.094 0.114 0.000 1.038 179 V CA -0.804 61.605 62.300 0.181 0.000 0.887 179 V CB 2.039 34.040 31.823 0.298 0.000 0.991 179 V HN 0.337 nan 8.190 nan 0.000 0.434 180 K N 5.262 125.702 120.400 0.067 0.000 2.357 180 K HA 0.513 4.836 4.320 0.005 0.000 0.251 180 K C -0.965 175.650 176.600 0.026 0.000 1.069 180 K CA -0.341 55.972 56.287 0.043 0.000 0.994 180 K CB 0.713 33.230 32.500 0.029 0.000 1.411 180 K HN 0.495 nan 8.250 nan 0.000 0.450 181 I N 0.641 121.229 120.570 0.029 0.000 2.532 181 I HA 0.126 4.299 4.170 0.005 0.000 0.292 181 I C 1.169 177.287 176.117 0.001 0.000 1.014 181 I CA -0.566 60.738 61.300 0.006 0.000 1.340 181 I CB 0.844 38.850 38.000 0.010 0.000 1.422 181 I HN 0.415 nan 8.210 nan 0.000 0.528 182 T N -0.112 114.433 114.554 -0.014 0.000 2.810 182 T HA 0.274 4.627 4.350 0.005 0.000 0.277 182 T C 0.889 175.579 174.700 -0.016 0.000 0.973 182 T CA -0.554 61.538 62.100 -0.013 0.000 0.949 182 T CB 0.967 69.823 68.868 -0.019 0.000 1.075 182 T HN 0.567 nan 8.240 nan 0.000 0.537 183 E N 0.555 120.748 120.200 -0.012 0.000 2.072 183 E HA -0.115 4.238 4.350 0.005 0.000 0.191 183 E C 1.801 178.386 176.600 -0.024 0.000 0.985 183 E CA 1.224 57.617 56.400 -0.012 0.000 0.801 183 E CB -0.440 29.256 29.700 -0.006 0.000 0.750 183 E HN 0.640 nan 8.360 nan 0.000 0.452 184 D N -0.098 120.283 120.400 -0.031 0.000 2.106 184 D HA -0.154 4.489 4.640 0.005 0.000 0.191 184 D C 1.884 178.124 176.300 -0.100 0.000 0.997 184 D CA 1.667 55.636 54.000 -0.051 0.000 0.834 184 D CB -0.706 40.066 40.800 -0.046 0.000 0.956 184 D HN 0.321 nan 8.370 nan 0.000 0.448 185 G N -0.404 108.335 108.800 -0.102 0.000 2.534 185 G HA2 -0.122 3.841 3.960 0.005 0.000 0.217 185 G HA3 -0.122 3.841 3.960 0.005 0.000 0.217 185 G C 1.436 176.273 174.900 -0.105 0.000 1.128 185 G CA 0.101 45.118 45.100 -0.139 0.000 0.784 185 G HN 0.118 nan 8.290 nan 0.000 0.542 186 L N 0.516 121.702 121.223 -0.061 0.000 2.034 186 L HA 0.162 4.505 4.340 0.005 0.000 0.203 186 L C 2.622 179.473 176.870 -0.032 0.000 1.074 186 L CA 1.312 56.132 54.840 -0.034 0.000 0.748 186 L CB -0.718 41.334 42.059 -0.011 0.000 0.905 186 L HN 0.102 nan 8.230 nan 0.000 0.439 187 E N -0.228 119.957 120.200 -0.025 0.000 2.114 187 E HA -0.260 4.093 4.350 0.005 0.000 0.199 187 E C 2.066 178.672 176.600 0.011 0.000 1.008 187 E CA 1.526 57.927 56.400 0.001 0.000 0.810 187 E CB -0.233 29.471 29.700 0.008 0.000 0.739 187 E HN 0.529 nan 8.360 nan 0.000 0.456 188 A N 1.003 123.778 122.820 -0.076 0.000 1.930 188 A HA -0.073 4.250 4.320 0.005 0.000 0.217 188 A C 2.232 179.770 177.584 -0.077 0.000 1.175 188 A CA 0.605 52.547 52.037 -0.159 0.000 0.627 188 A CB -0.601 18.036 19.000 -0.606 0.000 0.815 188 A HN 0.224 nan 8.150 nan 0.000 0.443 189 L N -0.860 120.312 121.223 -0.087 0.000 2.642 189 L HA -0.016 4.327 4.340 0.005 0.000 0.236 189 L C 1.702 178.573 176.870 0.002 0.000 1.169 189 L CA 0.616 55.430 54.840 -0.043 0.000 0.851 189 L CB -0.088 41.944 42.059 -0.044 0.000 0.968 189 L HN 0.459 nan 8.230 nan 0.000 0.453 190 I N -3.476 117.115 120.570 0.036 0.000 4.197 190 I HA -0.145 4.028 4.170 0.005 0.000 0.307 190 I C 1.807 177.966 176.117 0.070 0.000 1.236 190 I CA 0.015 61.328 61.300 0.022 0.000 1.321 190 I CB 0.190 38.188 38.000 -0.004 0.000 1.309 190 I HN 0.045 nan 8.210 nan 0.000 0.450 191 Y N 1.840 122.144 120.300 0.006 0.000 2.069 191 Y HA -0.373 4.180 4.550 0.005 0.000 0.278 191 Y C 2.387 178.306 175.900 0.032 0.000 1.175 191 Y CA 2.088 60.210 58.100 0.037 0.000 1.134 191 Y CB -0.047 38.479 38.460 0.110 0.000 0.965 191 Y HN 0.021 nan 8.280 nan 0.000 0.498 192 I N 0.283 121.018 120.570 0.276 0.000 2.087 192 I HA -0.394 3.779 4.170 0.005 0.000 0.240 192 I C 2.799 178.943 176.117 0.046 0.000 1.054 192 I CA 2.127 63.516 61.300 0.149 0.000 1.311 192 I CB -1.915 36.155 38.000 0.116 0.000 1.024 192 I HN 0.446 nan 8.210 nan 0.000 0.402 193 S N 0.550 116.260 115.700 0.017 0.000 2.419 193 S HA -0.100 4.373 4.470 0.005 0.000 0.235 193 S C 1.937 176.513 174.600 -0.039 0.000 1.019 193 S CA 1.086 59.274 58.200 -0.021 0.000 0.982 193 S CB -1.047 62.114 63.200 -0.066 0.000 0.789 193 S HN 0.740 nan 8.310 nan 0.000 0.490 194 G N 1.077 109.844 108.800 -0.055 0.000 2.180 194 G HA2 0.033 3.996 3.960 0.005 0.000 0.263 194 G HA3 0.033 3.996 3.960 0.005 0.000 0.263 194 G C 1.081 175.943 174.900 -0.063 0.000 0.989 194 G CA 0.543 45.606 45.100 -0.063 0.000 0.692 194 G HN 1.956 nan 8.290 nan 0.000 0.526 195 G N -0.871 107.874 108.800 -0.091 0.000 2.212 195 G HA2 0.059 4.022 3.960 0.005 0.000 0.255 195 G HA3 0.059 4.022 3.960 0.005 0.000 0.255 195 G C -0.270 174.560 174.900 -0.117 0.000 1.062 195 G CA 0.868 45.893 45.100 -0.124 0.000 0.815 195 G HN 1.630 nan 8.290 nan 0.000 0.497 196 D N -1.096 119.242 120.400 -0.102 0.000 2.542 196 D HA 0.482 5.125 4.640 0.005 0.000 0.252 196 D C 0.956 177.261 176.300 0.009 0.000 1.222 196 D CA -0.993 52.993 54.000 -0.023 0.000 0.895 196 D CB 0.612 41.418 40.800 0.010 0.000 1.207 196 D HN -0.030 nan 8.370 nan 0.000 0.558 197 F N 2.489 122.456 119.950 0.029 0.000 2.075 197 F HA -0.104 4.426 4.527 0.005 0.000 0.297 197 F C 2.623 178.445 175.800 0.037 0.000 1.113 197 F CA 1.038 59.058 58.000 0.034 0.000 1.218 197 F CB 0.156 39.180 39.000 0.040 0.000 0.984 197 F HN 0.369 nan 8.300 nan 0.000 0.472 198 R N 0.786 121.446 120.500 0.266 0.000 2.133 198 R HA -0.294 4.049 4.340 0.005 0.000 0.245 198 R C 2.248 178.622 176.300 0.123 0.000 1.137 198 R CA 2.355 58.550 56.100 0.160 0.000 0.947 198 R CB -0.380 29.988 30.300 0.113 0.000 0.865 198 R HN 0.160 nan 8.270 nan 0.000 0.437 199 K N -0.682 119.776 120.400 0.097 0.000 2.009 199 K HA -0.176 4.147 4.320 0.005 0.000 0.210 199 K C 1.979 178.615 176.600 0.061 0.000 1.049 199 K CA 1.666 57.991 56.287 0.063 0.000 0.929 199 K CB -0.237 32.288 32.500 0.041 0.000 0.714 199 K HN 0.322 nan 8.250 nan 0.000 0.440 200 A N 1.561 124.424 122.820 0.072 0.000 1.851 200 A HA -0.183 4.140 4.320 0.005 0.000 0.216 200 A C 2.057 179.697 177.584 0.094 0.000 1.195 200 A CA 1.705 53.781 52.037 0.066 0.000 0.622 200 A CB -0.697 18.327 19.000 0.040 0.000 0.831 200 A HN 0.285 nan 8.150 nan 0.000 0.444 201 I N 0.481 121.158 120.570 0.178 0.000 2.091 201 I HA -0.277 3.896 4.170 0.005 0.000 0.239 201 I C 2.180 178.319 176.117 0.036 0.000 1.061 201 I CA 1.706 63.097 61.300 0.152 0.000 1.317 201 I CB -1.912 36.211 38.000 0.205 0.000 1.031 201 I HN 0.347 nan 8.210 nan 0.000 0.401 202 N N 1.048 119.776 118.700 0.047 0.000 2.091 202 N HA -0.198 4.545 4.740 0.005 0.000 0.193 202 N C 1.852 177.337 175.510 -0.043 0.000 1.021 202 N CA 1.953 55.005 53.050 0.002 0.000 0.862 202 N CB -0.248 38.257 38.487 0.029 0.000 1.018 202 N HN 0.464 nan 8.380 nan 0.000 0.429 203 A N 1.231 124.036 122.820 -0.026 0.000 1.835 203 A HA -0.122 4.201 4.320 0.005 0.000 0.215 203 A C 2.301 179.822 177.584 -0.106 0.000 1.199 203 A CA 1.354 53.366 52.037 -0.043 0.000 0.615 203 A CB -1.110 17.880 19.000 -0.017 0.000 0.838 203 A HN 0.266 nan 8.150 nan 0.000 0.444 204 L N 0.035 121.182 121.223 -0.126 0.000 1.991 204 L HA -0.336 4.007 4.340 0.005 0.000 0.221 204 L C 2.640 179.258 176.870 -0.420 0.000 1.079 204 L CA 3.196 57.898 54.840 -0.230 0.000 0.778 204 L CB -1.035 40.907 42.059 -0.194 0.000 0.893 204 L HN 0.648 nan 8.230 nan 0.000 0.437 205 Q N -0.451 119.041 119.800 -0.514 0.000 2.082 205 Q HA -0.200 4.143 4.340 0.005 0.000 0.211 205 Q C 2.067 177.864 176.000 -0.338 0.000 1.002 205 Q CA 2.713 58.158 55.803 -0.596 0.000 0.868 205 Q CB -1.239 27.269 28.738 -0.384 0.000 0.931 205 Q HN 0.579 nan 8.270 nan 0.000 0.414 206 G N -0.649 108.030 108.800 -0.202 0.000 2.443 206 G HA2 -0.102 3.861 3.960 0.005 0.000 0.219 206 G HA3 -0.102 3.861 3.960 0.005 0.000 0.219 206 G C 1.413 176.246 174.900 -0.113 0.000 1.131 206 G CA 0.737 45.764 45.100 -0.121 0.000 0.775 206 G HN 0.583 nan 8.290 nan 0.000 0.547 207 A N 0.617 123.353 122.820 -0.139 0.000 2.072 207 A HA 0.558 4.881 4.320 0.005 0.000 0.216 207 A C 2.630 180.139 177.584 -0.125 0.000 1.156 207 A CA 1.522 53.493 52.037 -0.110 0.000 0.701 207 A CB -0.309 18.629 19.000 -0.104 0.000 0.816 207 A HN 0.556 nan 8.150 nan 0.000 0.458 208 A N 0.029 122.728 122.820 -0.203 0.000 1.968 208 A HA 0.280 4.603 4.320 0.005 0.000 0.217 208 A C 2.394 179.919 177.584 -0.099 0.000 1.169 208 A CA 1.525 53.453 52.037 -0.182 0.000 0.638 208 A CB -0.805 17.975 19.000 -0.366 0.000 0.812 208 A HN 0.941 nan 8.150 nan 0.000 0.446 209 A N 0.025 122.782 122.820 -0.105 0.000 1.978 209 A HA 0.049 4.372 4.320 0.005 0.000 0.220 209 A C 1.374 178.940 177.584 -0.030 0.000 1.170 209 A CA 1.088 53.093 52.037 -0.053 0.000 0.636 209 A CB -0.524 18.444 19.000 -0.053 0.000 0.810 209 A HN 0.451 nan 8.150 nan 0.000 0.448 210 I N -0.993 119.555 120.570 -0.036 0.000 3.264 210 I HA 0.215 4.388 4.170 0.005 0.000 0.227 210 I C 1.317 177.426 176.117 -0.013 0.000 1.290 210 I CA 0.200 61.487 61.300 -0.021 0.000 0.734 210 I CB -1.190 36.797 38.000 -0.023 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 4.259 3.960 0.005 0.000 0.306 211 G HA3 0.297 4.259 3.960 0.005 0.000 0.306 211 G C 0.257 175.156 174.900 -0.002 0.000 0.893 211 G CA 0.027 45.126 45.100 -0.002 0.000 1.486 211 G HN 0.664 nan 8.290 nan 0.000 0.477 212 E N -0.062 120.140 120.200 0.003 0.000 3.180 212 E HA -0.281 4.072 4.350 0.005 0.000 0.321 212 E C 0.922 177.523 176.600 0.002 0.000 1.452 212 E CA 0.901 57.306 56.400 0.008 0.000 1.710 212 E CB -1.337 28.369 29.700 0.009 0.000 1.867 212 E HN 0.724 nan 8.360 nan 0.000 0.513 213 V N 2.230 122.146 119.914 0.002 0.000 2.726 213 V HA -0.024 4.099 4.120 0.005 0.000 0.304 213 V C 0.381 176.467 176.094 -0.014 0.000 1.115 213 V CA 0.727 63.025 62.300 -0.002 0.000 1.264 213 V CB 0.275 32.097 31.823 -0.002 0.000 0.867 213 V HN 0.314 nan 8.190 nan 0.000 0.498 214 V N 7.624 127.527 119.914 -0.019 0.000 2.288 214 V HA 0.276 4.399 4.120 0.005 0.000 0.266 214 V C 0.265 176.329 176.094 -0.049 0.000 1.048 214 V CA -0.546 61.731 62.300 -0.039 0.000 0.842 214 V CB 1.008 32.803 31.823 -0.048 0.000 1.064 214 V HN 0.966 nan 8.190 nan 0.000 0.472 215 D N 3.500 123.870 120.400 -0.051 0.000 2.377 215 D HA 0.401 5.044 4.640 0.005 0.000 0.245 215 D C 1.276 177.508 176.300 -0.114 0.000 1.196 215 D CA 0.392 54.356 54.000 -0.059 0.000 0.962 215 D CB 1.996 42.776 40.800 -0.034 0.000 1.127 215 D HN 0.409 nan 8.370 nan 0.000 0.471 216 A N 1.721 124.459 122.820 -0.136 0.000 1.883 216 A HA -0.209 4.114 4.320 0.005 0.000 0.217 216 A C 1.709 179.061 177.584 -0.386 0.000 1.186 216 A CA 1.829 53.695 52.037 -0.285 0.000 0.624 216 A CB -0.508 18.385 19.000 -0.178 0.000 0.822 216 A HN 0.687 nan 8.150 nan 0.000 0.444 217 D N -0.392 119.948 120.400 -0.100 0.000 2.078 217 D HA -0.171 4.472 4.640 0.005 0.000 0.193 217 D C 2.320 178.634 176.300 0.022 0.000 0.990 217 D CA 2.512 56.546 54.000 0.058 0.000 0.827 217 D CB -0.955 39.898 40.800 0.088 0.000 0.975 217 D HN 0.611 nan 8.370 nan 0.000 0.451 218 T N 0.088 114.633 114.554 -0.016 0.000 2.760 218 T HA -0.178 4.175 4.350 0.005 0.000 0.269 218 T C 2.055 176.745 174.700 -0.017 0.000 1.047 218 T CA 0.799 62.896 62.100 -0.005 0.000 1.139 218 T CB -0.270 68.584 68.868 -0.024 0.000 0.855 218 T HN 0.010 nan 8.240 nan 0.000 0.471 219 I N 0.162 120.671 120.570 -0.101 0.000 2.286 219 I HA -0.011 4.162 4.170 0.005 0.000 0.245 219 I C 2.348 178.450 176.117 -0.025 0.000 1.104 219 I CA 1.150 62.378 61.300 -0.120 0.000 1.397 219 I CB -1.214 36.646 38.000 -0.233 0.000 1.072 219 I HN 0.368 nan 8.210 nan 0.000 0.417 220 Y N 0.696 121.007 120.300 0.017 0.000 2.274 220 Y HA -0.260 4.293 4.550 0.005 0.000 0.290 220 Y C 2.844 178.833 175.900 0.148 0.000 1.145 220 Y CA 0.825 58.923 58.100 -0.004 0.000 1.203 220 Y CB -0.089 38.358 38.460 -0.021 0.000 0.984 220 Y HN 0.277 nan 8.280 nan 0.000 0.533 221 Q N -0.069 119.972 119.800 0.403 0.000 2.096 221 Q HA -0.143 4.200 4.340 0.005 0.000 0.197 221 Q C 2.002 178.187 176.000 0.309 0.000 0.964 221 Q CA 0.938 57.007 55.803 0.444 0.000 0.838 221 Q CB 0.089 28.945 28.738 0.197 0.000 0.906 221 Q HN 0.346 nan 8.270 nan 0.000 0.444 222 I N 0.764 121.434 120.570 0.166 0.000 2.361 222 I HA -0.185 3.988 4.170 0.005 0.000 0.251 222 I C 2.255 178.440 176.117 0.113 0.000 1.133 222 I CA 1.684 63.044 61.300 0.100 0.000 1.413 222 I CB -1.264 36.757 38.000 0.034 0.000 1.073 222 I HN 0.367 nan 8.210 nan 0.000 0.424 223 T N -2.405 112.224 114.554 0.126 0.000 3.060 223 T HA 0.440 4.793 4.350 0.005 0.000 0.249 223 T C 1.529 176.287 174.700 0.098 0.000 1.079 223 T CA 0.619 62.773 62.100 0.090 0.000 1.013 223 T CB 0.276 69.183 68.868 0.066 0.000 0.975 223 T HN 0.332 nan 8.240 nan 0.000 0.518 224 A N 1.239 124.194 122.820 0.226 0.000 4.485 224 A HA -0.249 4.074 4.320 0.005 0.000 0.263 224 A C 1.241 178.554 177.584 -0.453 0.000 0.792 224 A CA 1.816 54.052 52.037 0.333 0.000 1.084 224 A CB -3.029 16.198 19.000 0.378 0.000 1.053 224 A HN 1.540 nan 8.150 nan 0.000 0.750 225 T N -0.175 114.232 114.554 -0.244 0.000 2.831 225 T HA 0.523 4.876 4.350 0.005 0.000 0.291 225 T C 0.462 174.778 174.700 -0.641 0.000 0.981 225 T CA 0.515 62.438 62.100 -0.294 0.000 1.174 225 T CB 0.453 69.285 68.868 -0.059 0.000 0.929 225 T HN 2.079 nan 8.240 nan 0.000 0.532 226 A N 5.212 127.631 122.820 -0.669 0.000 2.561 226 A HA 0.224 4.547 4.320 0.005 0.000 0.234 226 A C 0.907 178.124 177.584 -0.612 0.000 1.055 226 A CA -0.260 51.361 52.037 -0.694 0.000 0.756 226 A CB -0.146 18.703 19.000 -0.252 0.000 0.986 226 A HN 0.981 nan 8.150 nan 0.000 0.505 227 R N 2.562 122.688 120.500 -0.624 0.000 2.494 227 R HA 0.020 4.363 4.340 0.005 0.000 0.291 227 R C -1.711 174.236 176.300 -0.588 0.000 0.953 227 R CA -0.526 55.026 56.100 -0.913 0.000 1.098 227 R CB 0.169 30.189 30.300 -0.467 0.000 0.911 227 R HN 0.514 nan 8.270 nan 0.000 0.407 228 P HA -0.147 nan 4.420 nan 0.000 0.221 228 P C 0.229 177.400 177.300 -0.215 0.000 1.145 228 P CA 1.079 63.964 63.100 -0.358 0.000 0.795 228 P CB 0.328 31.731 31.700 -0.495 0.000 0.775 229 E N -0.273 119.787 120.200 -0.233 0.000 2.150 229 E HA -0.161 4.191 4.350 0.005 0.000 0.193 229 E C 1.845 178.396 176.600 -0.082 0.000 0.985 229 E CA 1.050 57.378 56.400 -0.121 0.000 0.814 229 E CB -0.487 29.156 29.700 -0.096 0.000 0.752 229 E HN 0.414 nan 8.360 nan 0.000 0.466 230 E N -0.325 119.817 120.200 -0.098 0.000 2.072 230 E HA -0.117 4.236 4.350 0.005 0.000 0.190 230 E C 1.871 178.455 176.600 -0.026 0.000 0.982 230 E CA 0.776 57.149 56.400 -0.045 0.000 0.803 230 E CB 0.008 29.696 29.700 -0.020 0.000 0.755 230 E HN 0.190 nan 8.360 nan 0.000 0.453 231 M N 0.641 120.217 119.600 -0.041 0.000 2.065 231 M HA -0.126 4.356 4.480 0.005 0.000 0.259 231 M C 2.644 178.949 176.300 0.009 0.000 1.071 231 M CA 1.937 57.234 55.300 -0.005 0.000 1.109 231 M CB -1.684 30.915 32.600 -0.002 0.000 1.313 231 M HN 0.190 nan 8.290 nan 0.000 0.408 232 T N -2.318 112.233 114.554 -0.004 0.000 3.163 232 T HA -0.078 4.275 4.350 0.005 0.000 0.260 232 T C 1.503 176.205 174.700 0.003 0.000 1.156 232 T CA 1.183 63.286 62.100 0.005 0.000 1.072 232 T CB -0.167 68.700 68.868 -0.002 0.000 0.937 232 T HN 0.528 nan 8.240 nan 0.000 0.528 233 E N 0.571 120.770 120.200 -0.002 0.000 2.045 233 E HA -0.003 4.350 4.350 0.005 0.000 0.190 233 E C 2.089 178.694 176.600 0.008 0.000 0.968 233 E CA 0.604 57.004 56.400 -0.000 0.000 0.813 233 E CB -0.206 29.491 29.700 -0.006 0.000 0.780 233 E HN 0.426 nan 8.360 nan 0.000 0.455 234 L N 1.401 122.632 121.223 0.012 0.000 1.990 234 L HA -0.201 4.142 4.340 0.005 0.000 0.213 234 L C 2.183 179.074 176.870 0.036 0.000 1.072 234 L CA 1.889 56.742 54.840 0.021 0.000 0.755 234 L CB -0.494 41.583 42.059 0.029 0.000 0.889 234 L HN 0.260 nan 8.230 nan 0.000 0.432 235 I N -0.739 119.860 120.570 0.048 0.000 2.286 235 I HA -0.298 3.874 4.170 0.005 0.000 0.248 235 I C 2.681 178.819 176.117 0.036 0.000 1.115 235 I CA 1.648 62.983 61.300 0.059 0.000 1.392 235 I CB -0.349 37.694 38.000 0.070 0.000 1.065 235 I HN 0.471 nan 8.210 nan 0.000 0.418 236 Q N 0.346 120.161 119.800 0.025 0.000 2.020 236 Q HA -0.170 4.172 4.340 0.005 0.000 0.198 236 Q C 2.217 178.228 176.000 0.018 0.000 0.974 236 Q CA 2.398 58.212 55.803 0.018 0.000 0.829 236 Q CB -0.033 28.712 28.738 0.012 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 0.015 0.000 2.977 237 T HA -0.061 4.292 4.350 0.005 0.000 0.271 237 T C 1.664 176.378 174.700 0.024 0.000 1.105 237 T CA 0.868 62.976 62.100 0.014 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 1.703 124.542 122.820 0.031 0.000 1.855 238 A HA 0.259 4.582 4.320 0.005 0.000 0.213 238 A C 2.295 179.906 177.584 0.045 0.000 1.195 238 A CA 0.762 52.830 52.037 0.052 0.000 0.610 238 A CB -0.823 18.209 19.000 0.054 0.000 0.837 238 A HN 0.461 nan 8.150 nan 0.000 0.444 239 L N -0.386 120.853 121.223 0.026 0.000 2.191 239 L HA -0.186 4.157 4.340 0.005 0.000 0.212 239 L C 2.494 179.376 176.870 0.020 0.000 1.103 239 L CA 1.363 56.212 54.840 0.016 0.000 0.769 239 L CB -0.308 41.757 42.059 0.010 0.000 0.908 239 L HN 0.347 nan 8.230 nan 0.000 0.438 240 K N -0.544 119.870 120.400 0.023 0.000 2.148 240 K HA -0.063 4.259 4.320 0.005 0.000 0.204 240 K C 1.435 178.051 176.600 0.028 0.000 1.050 240 K CA 1.113 57.413 56.287 0.021 0.000 0.942 240 K CB -0.011 32.500 32.500 0.019 0.000 0.724 240 K HN 0.486 nan 8.250 nan 0.000 0.446 241 G N 0.592 109.418 108.800 0.042 0.000 2.318 241 G HA2 -0.140 3.823 3.960 0.005 0.000 0.172 241 G HA3 -0.140 3.823 3.960 0.005 0.000 0.172 241 G C -0.462 174.486 174.900 0.081 0.000 1.002 241 G CA -0.595 44.538 45.100 0.054 0.000 0.697 241 G HN 0.122 nan 8.290 nan 0.000 0.483 242 N N 1.511 120.253 118.700 0.070 0.000 3.050 242 N HA 0.321 5.064 4.740 0.005 0.000 0.289 242 N C 0.825 176.391 175.510 0.092 0.000 1.209 242 N CA -0.417 52.675 53.050 0.069 0.000 1.154 242 N CB 0.080 38.585 38.487 0.030 0.000 1.444 242 N HN 0.328 nan 8.380 nan 0.000 0.529 243 F N 2.137 122.087 119.950 0.000 0.000 2.046 243 F HA -0.197 4.333 4.527 0.005 0.000 0.297 243 F C 1.928 177.732 175.800 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 39.053 39.000 -0.003 0.000 0.972 243 F HN 0.185 nan 8.300 nan 0.000 0.474 244 M N 0.477 120.003 119.600 -0.124 0.000 2.144 244 M HA -0.229 4.254 4.480 0.005 0.000 0.260 244 M C 2.175 178.346 176.300 -0.215 0.000 1.067 244 M CA 1.548 56.707 55.300 -0.235 0.000 1.095 244 M CB -1.336 31.252 32.600 -0.020 0.000 1.365 244 M HN 0.373 nan 8.290 nan 0.000 0.406 245 E N -0.319 119.808 120.200 -0.122 0.000 2.051 245 E HA -0.144 4.209 4.350 0.005 0.000 0.192 245 E C 2.009 178.536 176.600 -0.121 0.000 0.991 245 E CA 1.340 57.685 56.400 -0.090 0.000 0.799 245 E CB 0.026 29.702 29.700 -0.041 0.000 0.748 245 E HN 0.492 nan 8.360 nan 0.000 0.449 246 A N 1.516 124.249 122.820 -0.145 0.000 1.908 246 A HA -0.225 4.098 4.320 0.005 0.000 0.218 246 A C 2.118 179.596 177.584 -0.176 0.000 1.181 246 A CA 1.515 53.478 52.037 -0.123 0.000 0.627 246 A CB -0.521 18.431 19.000 -0.080 0.000 0.818 246 A HN 0.103 nan 8.150 nan 0.000 0.445 247 R N -0.531 119.754 120.500 -0.358 0.000 2.073 247 R HA -0.151 4.192 4.340 0.005 0.000 0.234 247 R C 2.098 178.294 176.300 -0.173 0.000 1.134 247 R CA 1.568 57.469 56.100 -0.331 0.000 0.952 247 R CB -0.298 29.660 30.300 -0.571 0.000 0.850 247 R HN 0.585 nan 8.270 nan 0.000 0.433 248 E N 0.693 120.799 120.200 -0.157 0.000 2.049 248 E HA -0.239 4.114 4.350 0.005 0.000 0.198 248 E C 2.124 178.689 176.600 -0.059 0.000 1.007 248 E CA 1.450 57.796 56.400 -0.089 0.000 0.809 248 E CB -0.235 29.420 29.700 -0.076 0.000 0.749 248 E HN 0.378 nan 8.360 nan 0.000 0.450 249 L N 0.325 121.516 121.223 -0.054 0.000 1.970 249 L HA -0.237 4.106 4.340 0.005 0.000 0.212 249 L C 2.764 179.630 176.870 -0.006 0.000 1.071 249 L CA 0.957 55.782 54.840 -0.024 0.000 0.751 249 L CB -0.655 41.394 42.059 -0.017 0.000 0.889 249 L HN 0.215 nan 8.230 nan 0.000 0.432 250 L N 0.210 121.427 121.223 -0.010 0.000 2.081 250 L HA -0.258 4.085 4.340 0.005 0.000 0.212 250 L C 1.780 178.659 176.870 0.015 0.000 1.080 250 L CA 1.930 56.779 54.840 0.015 0.000 0.754 250 L CB -0.694 41.377 42.059 0.019 0.000 0.893 250 L HN 0.195 nan 8.230 nan 0.000 0.433 251 D N -0.892 119.503 120.400 -0.008 0.000 2.088 251 D HA -0.166 4.477 4.640 0.005 0.000 0.196 251 D C 2.275 178.575 176.300 -0.001 0.000 0.983 251 D CA 1.409 55.405 54.000 -0.006 0.000 0.846 251 D CB -0.122 40.666 40.800 -0.021 0.000 0.992 251 D HN 0.150 nan 8.370 nan 0.000 0.448 252 R N 0.098 120.590 120.500 -0.012 0.000 2.159 252 R HA -0.204 4.138 4.340 0.005 0.000 0.252 252 R C 2.375 178.669 176.300 -0.010 0.000 1.144 252 R CA 0.986 57.074 56.100 -0.019 0.000 0.961 252 R CB -0.741 29.545 30.300 -0.022 0.000 0.877 252 R HN 0.311 nan 8.270 nan 0.000 0.444 253 L N 0.112 121.352 121.223 0.029 0.000 2.046 253 L HA -0.179 4.164 4.340 0.005 0.000 0.208 253 L C 2.335 179.285 176.870 0.134 0.000 1.077 253 L CA 1.478 56.378 54.840 0.100 0.000 0.747 253 L CB -0.169 41.953 42.059 0.105 0.000 0.896 253 L HN 0.362 nan 8.230 nan 0.000 0.432 254 M N -1.535 118.113 119.600 0.081 0.000 2.492 254 M HA -0.098 4.385 4.480 0.005 0.000 0.262 254 M C 1.787 178.122 176.300 0.058 0.000 1.090 254 M CA 0.661 56.011 55.300 0.083 0.000 1.110 254 M CB 0.202 32.836 32.600 0.055 0.000 1.407 254 M HN 0.123 nan 8.290 nan 0.000 0.470 255 V N -1.093 118.833 119.914 0.019 0.000 2.685 255 V HA -0.098 4.025 4.120 0.005 0.000 0.244 255 V C 1.954 178.016 176.094 -0.054 0.000 1.054 255 V CA 1.062 63.356 62.300 -0.009 0.000 1.076 255 V CB -0.616 31.194 31.823 -0.022 0.000 0.725 255 V HN 0.419 nan 8.190 nan 0.000 0.467 256 E N -0.003 120.120 120.200 -0.127 0.000 2.070 256 E HA -0.252 4.101 4.350 0.005 0.000 0.197 256 E C 1.939 178.291 176.600 -0.414 0.000 1.004 256 E CA 2.344 58.540 56.400 -0.340 0.000 0.805 256 E CB -0.108 29.258 29.700 -0.556 0.000 0.744 256 E HN 0.793 nan 8.360 nan 0.000 0.451 257 Y N -2.001 118.307 120.300 0.014 0.000 2.535 257 Y HA 0.314 4.866 4.550 0.005 0.000 0.266 257 Y C 1.236 177.147 175.900 0.019 0.000 1.088 257 Y CA 0.153 58.265 58.100 0.020 0.000 1.285 257 Y CB 1.197 39.673 38.460 0.027 0.000 1.166 257 Y HN 0.125 nan 8.280 nan 0.000 0.525 258 G N 1.411 110.304 108.800 0.155 0.000 2.303 258 G HA2 -0.260 3.703 3.960 0.005 0.000 0.260 258 G HA3 -0.260 3.703 3.960 0.005 0.000 0.260 258 G C -0.283 174.671 174.900 0.090 0.000 1.106 258 G CA -0.264 44.890 45.100 0.090 0.000 0.900 258 G HN 0.149 nan 8.290 nan 0.000 0.495 259 M N 1.137 120.798 119.600 0.100 0.000 2.255 259 M HA 0.494 4.977 4.480 0.005 0.000 0.336 259 M C 1.433 177.763 176.300 0.050 0.000 1.135 259 M CA 0.068 55.412 55.300 0.073 0.000 1.145 259 M CB 1.067 33.709 32.600 0.071 0.000 1.473 259 M HN 0.638 nan 8.290 nan 0.000 0.462 260 S N 0.973 116.696 115.700 0.038 0.000 2.641 260 S HA 0.358 4.831 4.470 0.005 0.000 0.261 260 S C 1.141 175.755 174.600 0.024 0.000 1.257 260 S CA -0.371 57.845 58.200 0.027 0.000 0.983 260 S CB 0.646 63.859 63.200 0.021 0.000 0.990 260 S HN 0.843 nan 8.310 nan 0.000 0.572 261 G N -0.164 108.646 108.800 0.015 0.000 2.394 261 G HA2 -0.055 3.908 3.960 0.005 0.000 0.215 261 G HA3 -0.055 3.908 3.960 0.005 0.000 0.215 261 G C 1.186 176.086 174.900 0.001 0.000 1.165 261 G CA 0.506 45.611 45.100 0.010 0.000 0.784 261 G HN 0.829 nan 8.290 nan 0.000 0.535 262 E N 0.804 121.004 120.200 0.001 0.000 2.058 262 E HA -0.138 4.215 4.350 0.005 0.000 0.194 262 E C 2.045 178.647 176.600 0.004 0.000 0.997 262 E CA 1.148 57.546 56.400 -0.003 0.000 0.801 262 E CB -0.128 29.573 29.700 0.002 0.000 0.746 262 E HN 0.269 nan 8.360 nan 0.000 0.450 263 D N 0.759 121.168 120.400 0.014 0.000 2.104 263 D HA -0.155 4.488 4.640 0.005 0.000 0.194 263 D C 1.991 178.304 176.300 0.022 0.000 0.994 263 D CA 0.834 54.846 54.000 0.020 0.000 0.830 263 D CB -0.082 40.733 40.800 0.025 0.000 0.959 263 D HN 0.099 nan 8.370 nan 0.000 0.452 264 I N 0.750 121.334 120.570 0.023 0.000 2.252 264 I HA -0.167 4.006 4.170 0.005 0.000 0.245 264 I C 2.559 178.689 176.117 0.021 0.000 1.102 264 I CA 0.640 61.957 61.300 0.027 0.000 1.385 264 I CB -0.733 37.288 38.000 0.034 0.000 1.064 264 I HN -0.100 nan 8.210 nan 0.000 0.414 265 V N 0.969 120.882 119.914 -0.002 0.000 2.626 265 V HA -0.204 3.919 4.120 0.005 0.000 0.252 265 V C 2.613 178.717 176.094 0.016 0.000 1.067 265 V CA 1.617 63.897 62.300 -0.033 0.000 1.081 265 V CB -0.335 31.440 31.823 -0.080 0.000 0.686 265 V HN 0.429 nan 8.190 nan 0.000 0.468 266 A N -0.480 122.359 122.820 0.032 0.000 1.845 266 A HA -0.277 4.046 4.320 0.005 0.000 0.215 266 A C 2.058 179.719 177.584 0.127 0.000 1.195 266 A CA 2.015 54.100 52.037 0.081 0.000 0.616 266 A CB -0.573 18.458 19.000 0.052 0.000 0.832 266 A HN 0.656 nan 8.150 nan 0.000 0.443 267 Q N -0.357 119.487 119.800 0.075 0.000 2.124 267 Q HA -0.109 4.234 4.340 0.005 0.000 0.202 267 Q C 2.168 178.219 176.000 0.085 0.000 0.977 267 Q CA 1.267 57.109 55.803 0.066 0.000 0.850 267 Q CB -0.441 28.321 28.738 0.039 0.000 0.901 267 Q HN 0.652 nan 8.270 nan 0.000 0.429 268 L N 0.163 121.441 121.223 0.092 0.000 1.990 268 L HA -0.242 4.101 4.340 0.005 0.000 0.213 268 L C 2.391 179.355 176.870 0.157 0.000 1.072 268 L CA 1.653 56.560 54.840 0.113 0.000 0.755 268 L CB -0.521 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 0.473 120.418 119.950 -0.009 0.000 2.025 269 F HA -0.368 4.162 4.527 0.005 0.000 0.297 269 F C 2.883 178.683 175.800 -0.000 0.000 1.132 269 F CA 1.798 59.794 58.000 -0.008 0.000 1.191 269 F CB -0.132 38.852 39.000 -0.025 0.000 0.963 269 F HN -0.126 nan 8.300 nan 0.000 0.481 270 R N 0.297 120.738 120.500 -0.098 0.000 2.133 270 R HA -0.232 4.111 4.340 0.005 0.000 0.245 270 R C 2.012 178.217 176.300 -0.159 0.000 1.137 270 R CA 2.197 58.166 56.100 -0.218 0.000 0.947 270 R CB -0.326 29.906 30.300 -0.114 0.000 0.865 270 R HN 0.296 nan 8.270 nan 0.000 0.437 271 E N -0.176 119.999 120.200 -0.042 0.000 2.435 271 E HA -0.061 4.292 4.350 0.005 0.000 0.195 271 E C 1.710 178.301 176.600 -0.015 0.000 1.029 271 E CA 0.401 56.799 56.400 -0.005 0.000 0.865 271 E CB 0.184 29.907 29.700 0.037 0.000 0.833 271 E HN 0.406 nan 8.360 nan 0.000 0.510 272 I N 0.236 120.790 120.570 -0.027 0.000 2.500 272 I HA -0.102 4.071 4.170 0.005 0.000 0.252 272 I C 2.241 178.315 176.117 -0.072 0.000 1.142 272 I CA 0.595 61.895 61.300 -0.001 0.000 1.451 272 I CB -0.594 37.455 38.000 0.082 0.000 1.093 272 I HN 0.060 nan 8.210 nan 0.000 0.430 273 I N 0.616 121.067 120.570 -0.198 0.000 2.193 273 I HA -0.207 3.966 4.170 0.005 0.000 0.240 273 I C 2.141 178.182 176.117 -0.125 0.000 1.084 273 I CA 1.174 62.341 61.300 -0.221 0.000 1.365 273 I CB -0.115 37.644 38.000 -0.403 0.000 1.064 273 I HN 0.036 nan 8.210 nan 0.000 0.410 274 S N 0.684 116.319 115.700 -0.108 0.000 2.607 274 S HA 0.153 4.626 4.470 0.005 0.000 0.224 274 S C 0.789 175.374 174.600 -0.025 0.000 0.969 274 S CA 0.169 58.337 58.200 -0.054 0.000 0.927 274 S CB -0.174 63.009 63.200 -0.029 0.000 0.772 274 S HN 0.177 nan 8.310 nan 0.000 0.533 275 M N 2.593 122.177 119.600 -0.026 0.000 2.252 275 M HA 0.099 4.582 4.480 0.005 0.000 0.329 275 M C -2.178 174.115 176.300 -0.012 0.000 1.101 275 M CA -1.309 53.984 55.300 -0.011 0.000 1.117 275 M CB -0.653 31.944 32.600 -0.004 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 -0.540 176.758 177.300 -0.003 0.000 1.854 276 P CA -0.132 62.965 63.100 -0.005 0.000 0.985 276 P CB -0.204 31.495 31.700 -0.003 0.000 1.711 277 I N -0.352 120.216 120.570 -0.003 0.000 2.822 277 I HA 0.315 4.488 4.170 0.005 0.000 0.312 277 I C 0.172 176.288 176.117 -0.002 0.000 1.011 277 I CA -1.555 59.745 61.300 -0.001 0.000 1.105 277 I CB 1.303 39.304 38.000 0.002 0.000 1.291 277 I HN -0.176 nan 8.210 nan 0.000 0.474 278 K N 3.228 123.627 120.400 -0.001 0.000 2.527 278 K HA -0.044 4.279 4.320 0.005 0.000 0.278 278 K C 0.032 176.632 176.600 -0.001 0.000 0.981 278 K CA 0.172 56.458 56.287 -0.001 0.000 1.009 278 K CB 0.133 32.633 32.500 -0.000 0.000 0.895 278 K HN 0.483 nan 8.250 nan 0.000 0.493 279 D N 0.858 121.257 120.400 -0.001 0.000 2.263 279 D HA -0.140 4.503 4.640 0.005 0.000 0.208 279 D C 1.817 178.118 176.300 0.002 0.000 0.971 279 D CA 1.123 55.123 54.000 0.000 0.000 0.867 279 D CB 0.024 40.824 40.800 -0.000 0.000 0.929 279 D HN 0.502 nan 8.370 nan 0.000 0.492 280 S N -0.501 115.199 115.700 0.001 0.000 2.368 280 S HA -0.078 4.395 4.470 0.005 0.000 0.224 280 S C 1.792 176.392 174.600 0.000 0.000 1.029 280 S CA 0.643 58.843 58.200 0.000 0.000 0.988 280 S CB -0.109 63.091 63.200 -0.000 0.000 0.838 280 S HN 0.332 nan 8.310 nan 0.000 0.462 281 L N 0.791 122.014 121.223 0.000 0.000 2.168 281 L HA 0.283 4.626 4.340 0.005 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 -0.523 41.536 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 4.115 4.320 0.005 0.000 0.208 282 K C 1.823 178.443 176.600 0.033 0.000 1.047 282 K CA 2.001 58.300 56.287 0.020 0.000 0.927 282 K CB -0.127 32.380 32.500 0.011 0.000 0.716 282 K HN 0.304 nan 8.250 nan 0.000 0.450 283 V N 1.287 121.215 119.914 0.022 0.000 2.237 283 V HA -0.305 3.818 4.120 0.005 0.000 0.245 283 V C 2.311 178.414 176.094 0.015 0.000 1.046 283 V CA 1.932 64.246 62.300 0.024 0.000 1.007 283 V CB -0.582 31.248 31.823 0.011 0.000 0.638 283 V HN 0.453 nan 8.190 nan 0.000 0.445 284 Q N -0.714 119.083 119.800 -0.005 0.000 2.118 284 Q HA -0.296 4.046 4.340 0.005 0.000 0.211 284 Q C 2.227 178.205 176.000 -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 -0.044 0.000 0.925 284 Q HN 0.439 nan 8.270 nan 0.000 0.414 285 L N -0.042 121.187 121.223 0.011 0.000 1.976 285 L HA -0.182 4.161 4.340 0.005 0.000 0.209 285 L C 2.249 179.221 176.870 0.170 0.000 1.071 285 L CA 1.544 56.434 54.840 0.084 0.000 0.746 285 L CB -0.521 41.601 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 -0.311 3.862 4.170 0.005 0.000 0.245 286 I C 2.211 178.380 176.117 0.086 0.000 1.100 286 I CA 1.251 62.652 61.300 0.168 0.000 1.374 286 I CB -0.259 37.873 38.000 0.220 0.000 1.057 286 I HN 0.327 nan 8.210 nan 0.000 0.413 287 D N 1.014 121.440 120.400 0.043 0.000 2.127 287 D HA -0.241 4.402 4.640 0.005 0.000 0.190 287 D C 2.180 178.479 176.300 -0.002 0.000 1.000 287 D CA 1.690 55.691 54.000 0.003 0.000 0.839 287 D CB -0.027 40.761 40.800 -0.021 0.000 0.955 287 D HN 0.191 nan 8.370 nan 0.000 0.446 288 K N -0.458 119.928 120.400 -0.023 0.000 2.063 288 K HA -0.154 4.169 4.320 0.005 0.000 0.208 288 K C 2.095 178.771 176.600 0.126 0.000 1.048 288 K CA 0.673 56.949 56.287 -0.018 0.000 0.928 288 K CB -0.280 32.071 32.500 -0.249 0.000 0.713 288 K HN 0.106 nan 8.250 nan 0.000 0.442 289 L N 0.945 122.238 121.223 0.117 0.000 2.079 289 L HA -0.105 4.238 4.340 0.005 0.000 0.210 289 L C 2.136 178.932 176.870 -0.123 0.000 1.081 289 L CA 1.892 56.629 54.840 -0.172 0.000 0.752 289 L CB -0.981 41.018 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 3.626 3.960 0.005 0.000 0.216 290 G HA3 -0.337 3.626 3.960 0.005 0.000 0.216 290 G C 1.477 176.381 174.900 0.007 0.000 1.171 290 G CA 0.825 45.885 45.100 -0.067 0.000 0.775 290 G HN 0.506 nan 8.290 nan 0.000 0.543 291 E N -0.187 120.044 120.200 0.052 0.000 2.023 291 E HA -0.139 4.214 4.350 0.005 0.000 0.196 291 E C 2.666 179.362 176.600 0.161 0.000 1.003 291 E CA 1.529 58.012 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 1.332 121.310 119.914 0.107 0.000 2.282 292 V HA -0.302 3.821 4.120 0.005 0.000 0.249 292 V C 2.176 178.279 176.094 0.015 0.000 1.057 292 V CA 2.346 64.682 62.300 0.059 0.000 1.032 292 V CB -0.712 31.087 31.823 -0.041 0.000 0.645 292 V HN 0.480 nan 8.190 nan 0.000 0.447 293 D N -0.930 119.460 120.400 -0.017 0.000 2.149 293 D HA -0.237 4.406 4.640 0.005 0.000 0.198 293 D C 1.899 178.247 176.300 0.080 0.000 0.990 293 D CA 1.254 55.247 54.000 -0.011 0.000 0.839 293 D CB -0.174 40.589 40.800 -0.062 0.000 0.948 293 D HN 0.371 nan 8.370 nan 0.000 0.460 294 F N 1.723 121.645 119.950 -0.047 0.000 2.060 294 F HA -0.058 4.472 4.527 0.005 0.000 0.295 294 F C 2.180 177.972 175.800 -0.013 0.000 1.120 294 F CA 1.399 59.382 58.000 -0.029 0.000 1.205 294 F CB -0.516 38.472 39.000 -0.020 0.000 0.986 294 F HN -0.135 nan 8.300 nan 0.000 0.470 295 R N 0.470 120.890 120.500 -0.132 0.000 2.159 295 R HA -0.256 4.087 4.340 0.005 0.000 0.249 295 R C 2.236 178.414 176.300 -0.203 0.000 1.136 295 R CA 2.113 58.078 56.100 -0.224 0.000 0.951 295 R CB -1.633 28.635 30.300 -0.053 0.000 0.876 295 R HN 0.361 nan 8.270 nan 0.000 0.440 296 L N 0.727 121.887 121.223 -0.104 0.000 1.989 296 L HA -0.198 4.145 4.340 0.005 0.000 0.211 296 L C 2.801 179.614 176.870 -0.095 0.000 1.071 296 L CA 2.374 57.168 54.840 -0.077 0.000 0.749 296 L CB -0.959 41.076 42.059 -0.039 0.000 0.890 296 L HN 0.394 nan 8.230 nan 0.000 0.431 297 T N -3.842 110.658 114.554 -0.088 0.000 2.881 297 T HA -0.166 4.187 4.350 0.005 0.000 0.270 297 T C 1.683 176.312 174.700 -0.118 0.000 1.068 297 T CA 1.003 63.067 62.100 -0.060 0.000 1.131 297 T CB -0.320 68.564 68.868 0.027 0.000 0.871 297 T HN 0.226 nan 8.240 nan 0.000 0.479 298 E N 1.310 121.348 120.200 -0.271 0.000 2.338 298 E HA 0.102 4.454 4.350 0.005 0.000 0.197 298 E C 1.839 178.345 176.600 -0.155 0.000 1.007 298 E CA 0.879 57.116 56.400 -0.271 0.000 0.849 298 E CB -0.353 29.059 29.700 -0.480 0.000 0.774 298 E HN 0.802 nan 8.360 nan 0.000 0.506 299 G N 0.162 108.885 108.800 -0.128 0.000 2.175 299 G HA2 -0.181 3.782 3.960 0.005 0.000 0.182 299 G HA3 -0.181 3.782 3.960 0.005 0.000 0.182 299 G C 0.541 175.399 174.900 -0.070 0.000 1.003 299 G CA 0.096 45.149 45.100 -0.079 0.000 0.666 299 G HN 0.512 nan 8.290 nan 0.000 0.506 300 A N -0.163 122.602 122.820 -0.090 0.000 2.433 300 A HA 0.494 4.817 4.320 0.005 0.000 0.250 300 A C 0.609 178.170 177.584 -0.039 0.000 1.113 300 A CA 0.762 52.760 52.037 -0.065 0.000 0.794 300 A CB 0.040 18.995 19.000 -0.075 0.000 1.067 300 A HN 0.761 nan 8.150 nan 0.000 0.510 301 N N -0.372 118.314 118.700 -0.023 0.000 2.405 301 N HA 0.068 4.811 4.740 0.005 0.000 0.260 301 N C 0.985 176.496 175.510 0.001 0.000 1.152 301 N CA 0.125 53.170 53.050 -0.009 0.000 0.948 301 N CB 0.353 38.839 38.487 -0.003 0.000 1.111 301 N HN 0.795 nan 8.380 nan 0.000 0.485 302 E N 3.076 123.277 120.200 0.002 0.000 2.110 302 E HA -0.386 3.967 4.350 0.005 0.000 0.225 302 E C 1.776 178.391 176.600 0.026 0.000 1.063 302 E CA 1.817 58.224 56.400 0.011 0.000 0.906 302 E CB 0.072 29.778 29.700 0.010 0.000 0.795 302 E HN 0.594 nan 8.360 nan 0.000 0.479 303 R N -0.054 120.462 120.500 0.027 0.000 2.091 303 R HA -0.162 4.181 4.340 0.005 0.000 0.238 303 R C 2.422 178.754 176.300 0.054 0.000 1.136 303 R CA 1.914 58.037 56.100 0.038 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 0.108 120.704 120.570 0.043 0.000 2.406 304 I HA -0.192 3.981 4.170 0.005 0.000 0.249 304 I C 2.287 178.439 176.117 0.058 0.000 1.122 304 I CA 0.650 61.979 61.300 0.048 0.000 1.431 304 I CB -0.337 37.678 38.000 0.026 0.000 1.087 304 I HN 0.135 nan 8.210 nan 0.000 0.424 305 Q N 0.530 120.361 119.800 0.051 0.000 2.119 305 Q HA -0.087 4.255 4.340 0.005 0.000 0.201 305 Q C 2.315 178.390 176.000 0.126 0.000 0.972 305 Q CA 1.312 57.157 55.803 0.069 0.000 0.847 305 Q CB -0.308 28.455 28.738 0.042 0.000 0.903 305 Q HN 0.355 nan 8.270 nan 0.000 0.433 306 L N 1.350 122.640 121.223 0.113 0.000 2.005 306 L HA -0.162 4.180 4.340 0.005 0.000 0.207 306 L C 1.733 178.733 176.870 0.217 0.000 1.072 306 L CA 1.854 56.785 54.840 0.152 0.000 0.744 306 L CB -1.004 41.114 42.059 0.098 0.000 0.895 306 L HN 0.126 nan 8.230 nan 0.000 0.433 307 D N -0.515 119.994 120.400 0.181 0.000 2.144 307 D HA -0.137 4.506 4.640 0.005 0.000 0.199 307 D C 2.154 178.637 176.300 0.305 0.000 0.984 307 D CA 1.384 55.536 54.000 0.255 0.000 0.834 307 D CB -0.146 40.794 40.800 0.233 0.000 0.955 307 D HN 0.334 nan 8.370 nan 0.000 0.465 308 A N -0.379 122.547 122.820 0.176 0.000 2.125 308 A HA -0.207 4.116 4.320 0.005 0.000 0.219 308 A C 1.983 179.631 177.584 0.106 0.000 1.156 308 A CA 1.002 53.077 52.037 0.064 0.000 0.671 308 A CB -0.742 18.263 19.000 0.007 0.000 0.794 308 A HN 0.379 nan 8.150 nan 0.000 0.459 309 Y N -0.271 120.111 120.300 0.136 0.000 2.448 309 Y HA 0.179 4.731 4.550 0.005 0.000 0.289 309 Y C 1.704 177.751 175.900 0.244 0.000 1.114 309 Y CA 0.839 59.086 58.100 0.245 0.000 1.235 309 Y CB -0.008 38.581 38.460 0.215 0.000 1.045 309 Y HN 0.189 nan 8.280 nan 0.000 0.554 310 L N -0.521 120.854 121.223 0.254 0.000 2.156 310 L HA -0.071 4.272 4.340 0.005 0.000 0.208 310 L C 2.688 179.713 176.870 0.258 0.000 1.095 310 L CA 0.830 55.802 54.840 0.221 0.000 0.770 310 L CB -0.827 41.392 42.059 0.267 0.000 0.914 310 L HN 0.276 nan 8.230 nan 0.000 0.439 311 A N -0.237 122.704 122.820 0.200 0.000 1.851 311 A HA -0.277 4.046 4.320 0.005 0.000 0.216 311 A C 2.101 179.657 177.584 -0.046 0.000 1.195 311 A CA 1.566 53.543 52.037 -0.101 0.000 0.622 311 A CB -0.999 17.826 19.000 -0.292 0.000 0.831 311 A HN 0.304 nan 8.150 nan 0.000 0.444 312 Y N 0.271 120.503 120.300 -0.113 0.000 2.096 312 Y HA -0.265 4.288 4.550 0.005 0.000 0.278 312 Y C 2.262 178.060 175.900 -0.172 0.000 1.192 312 Y CA 1.808 59.818 58.100 -0.150 0.000 1.143 312 Y CB -0.683 37.651 38.460 -0.209 0.000 0.963 312 Y HN 0.246 nan 8.280 nan 0.000 0.505 313 L N -0.979 120.213 121.223 -0.051 0.000 2.141 313 L HA -0.162 4.181 4.340 0.005 0.000 0.209 313 L C 2.094 178.961 176.870 -0.005 0.000 1.094 313 L CA 1.510 56.303 54.840 -0.078 0.000 0.763 313 L CB -0.700 41.285 42.059 -0.124 0.000 0.908 313 L HN 0.162 nan 8.230 nan 0.000 0.437 314 S N -1.947 113.769 115.700 0.026 0.000 2.650 314 S HA -0.036 4.437 4.470 0.005 0.000 0.219 314 S C 1.706 176.312 174.600 0.010 0.000 0.960 314 S CA 0.563 58.786 58.200 0.038 0.000 0.925 314 S CB -0.546 62.711 63.200 0.095 0.000 0.775 314 S HN 0.546 nan 8.310 nan 0.000 0.525 315 T N 0.422 114.981 114.554 0.007 0.000 3.009 315 T HA 0.222 4.575 4.350 0.005 0.000 0.258 315 T C 1.269 175.976 174.700 0.011 0.000 1.063 315 T CA 0.036 62.139 62.100 0.006 0.000 1.139 315 T CB -0.731 68.149 68.868 0.021 0.000 0.890 315 T HN 0.420 nan 8.240 nan 0.000 0.471 316 L N 1.309 122.539 121.223 0.012 0.000 2.747 316 L HA 0.430 4.773 4.340 0.005 0.000 0.248 316 L C 2.549 179.422 176.870 0.005 0.000 1.191 316 L CA -0.056 54.787 54.840 0.005 0.000 1.003 316 L CB -0.781 41.275 42.059 -0.005 0.000 1.235 316 L HN 0.299 nan 8.230 nan 0.000 0.426 317 A N 0.241 123.066 122.820 0.007 0.000 1.872 317 A HA -0.055 4.268 4.320 0.005 0.000 0.214 317 A C 1.913 179.501 177.584 0.006 0.000 1.187 317 A CA 1.185 53.227 52.037 0.008 0.000 0.614 317 A CB 0.032 19.039 19.000 0.011 0.000 0.826 317 A HN 0.217 nan 8.150 nan 0.000 0.442 318 K N -0.273 120.130 120.400 0.005 0.000 2.726 318 K HA 0.429 4.752 4.320 0.005 0.000 0.209 318 K C -0.169 176.434 176.600 0.003 0.000 1.082 318 K CA 0.687 56.976 56.287 0.004 0.000 1.081 318 K CB 0.371 32.873 32.500 0.003 0.000 0.830 318 K HN 0.549 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 4.323 4.320 0.005 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