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 2qan_1_B DATA FIRST_RESID 8 DATA SEQUENCE MLKAGVHFGH QTRYWNPKMK PFIFGARNKV HIINLEKTVP MFNEALAELN DATA SEQUENCE KIASRKGKIL FVGTKRAASE AVKDAALSCD QFFVNHRWLG GMLTNWKTVR DATA SEQUENCE QSIKRLKDLE TQSQDGTFDK LTKKEALMRT RELEKLENSL GGIKDMGGLP DATA SEQUENCE DALFVIDADH EHIAIKEANN LGIPVFAIVD TNSDPDGVDF VIPGNDDAIR DATA SEQUENCE AVTLYLGAVA ATVREGRS 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 8 M HA 0.000 nan 4.480 nan 0.000 0.227 8 M C 0.000 176.367 176.300 0.112 0.000 1.140 8 M CA 0.000 55.388 55.300 0.147 0.000 0.988 8 M CB 0.000 32.666 32.600 0.111 0.000 1.302 9 L N 0.423 121.696 121.223 0.083 0.000 3.982 9 L HA -0.363 3.977 4.340 0.000 0.000 0.053 9 L C 1.319 178.237 176.870 0.079 0.000 4.145 9 L CA 3.106 57.987 54.840 0.067 0.000 0.834 9 L CB -1.729 40.364 42.059 0.057 0.000 3.418 9 L HN 0.693 nan 8.230 nan 0.000 0.928 10 K N 0.315 120.763 120.400 0.080 0.000 2.360 10 K HA 0.061 4.381 4.320 0.000 0.000 0.201 10 K C 1.787 178.456 176.600 0.115 0.000 1.046 10 K CA 1.101 57.436 56.287 0.081 0.000 0.940 10 K CB -0.372 32.165 32.500 0.061 0.000 0.748 10 K HN 0.629 nan 8.250 nan 0.000 0.465 11 A N 1.332 124.239 122.820 0.145 0.000 2.032 11 A HA -0.114 4.206 4.320 0.000 0.000 0.221 11 A C 1.907 179.649 177.584 0.262 0.000 1.165 11 A CA 1.593 53.757 52.037 0.213 0.000 0.645 11 A CB -0.737 18.396 19.000 0.222 0.000 0.807 11 A HN 0.378 nan 8.150 nan 0.000 0.453 12 G N -0.642 108.257 108.800 0.166 0.000 3.392 12 G HA2 0.379 4.339 3.960 0.000 0.000 0.247 12 G HA3 0.379 4.339 3.960 0.000 0.000 0.247 12 G C -0.032 174.971 174.900 0.171 0.000 1.161 12 G CA 0.463 45.649 45.100 0.145 0.000 1.739 12 G HN 0.425 nan 8.290 nan 0.000 0.619 13 V N 1.292 121.342 119.914 0.227 0.000 2.965 13 V HA 0.258 4.378 4.120 0.000 0.000 0.403 13 V C 0.430 176.636 176.094 0.186 0.000 1.393 13 V CA -0.166 62.245 62.300 0.184 0.000 1.554 13 V CB -0.701 31.195 31.823 0.121 0.000 1.360 13 V HN 0.751 nan 8.190 nan 0.000 0.657 14 H N -0.651 118.387 119.070 -0.054 0.000 1.947 14 H HA -0.023 4.533 4.556 0.000 0.000 0.128 14 H C 0.918 175.795 175.328 -0.753 0.000 0.904 14 H CA 0.664 56.493 56.048 -0.364 0.000 0.522 14 H CB -0.256 29.387 29.762 -0.198 0.000 0.446 14 H HN 0.438 nan 8.280 nan 0.000 0.300 15 F N 2.390 121.826 119.950 -0.856 0.000 1.378 15 F HA -0.208 4.319 4.527 0.000 0.000 0.066 15 F C 1.132 176.701 175.800 -0.385 0.000 0.132 15 F CA 0.881 58.525 58.000 -0.593 0.000 0.283 15 F CB -1.658 37.212 39.000 -0.215 0.000 0.715 15 F HN 0.395 nan 8.300 nan 0.000 0.665 16 G N -0.836 108.201 108.800 0.395 0.000 2.525 16 G HA2 0.411 4.371 3.960 0.000 0.000 0.276 16 G HA3 0.411 4.371 3.960 0.000 0.000 0.276 16 G C -1.215 173.862 174.900 0.296 0.000 1.388 16 G CA 0.567 45.854 45.100 0.311 0.000 1.050 16 G HN 1.266 nan 8.290 nan 0.000 0.520 17 H N -3.506 115.661 119.070 0.161 0.000 2.876 17 H HA 0.391 4.947 4.556 0.000 0.000 0.284 17 H C -1.112 174.286 175.328 0.118 0.000 1.445 17 H CA -0.146 55.965 56.048 0.106 0.000 1.141 17 H CB 0.799 30.587 29.762 0.043 0.000 1.816 17 H HN 0.600 nan 8.280 nan 0.000 0.511 18 Q N -0.216 119.475 119.800 -0.182 0.000 3.192 18 Q HA -0.156 4.184 4.340 0.000 0.000 0.031 18 Q C 0.647 176.558 176.000 -0.150 0.000 1.686 18 Q CA 1.238 56.975 55.803 -0.110 0.000 0.259 18 Q CB -0.895 27.883 28.738 0.066 0.000 0.583 18 Q HN 0.876 nan 8.270 nan 0.000 0.322 19 T N 1.736 116.112 114.554 -0.296 0.000 2.456 19 T HA -0.101 4.249 4.350 0.000 0.000 0.235 19 T C 0.540 175.028 174.700 -0.352 0.000 1.299 19 T CA 1.663 63.564 62.100 -0.331 0.000 1.429 19 T CB 0.166 68.773 68.868 -0.436 0.000 0.916 19 T HN 0.447 nan 8.240 nan 0.000 0.387 20 R N 0.296 120.446 120.500 -0.584 0.000 2.782 20 R HA 0.228 4.568 4.340 0.000 0.000 0.293 20 R C -0.590 175.623 176.300 -0.145 0.000 1.333 20 R CA -0.133 55.755 56.100 -0.353 0.000 1.479 20 R CB 0.360 30.540 30.300 -0.200 0.000 1.306 20 R HN 0.567 nan 8.270 nan 0.000 0.654 21 Y N -0.792 119.556 120.300 0.081 0.000 2.589 21 Y HA 0.023 4.573 4.550 0.000 0.000 0.271 21 Y C 1.456 177.524 175.900 0.280 0.000 1.107 21 Y CA -1.143 57.049 58.100 0.153 0.000 1.273 21 Y CB -0.421 38.079 38.460 0.066 0.000 1.266 21 Y HN 0.276 nan 8.280 nan 0.000 0.504 22 W N 2.511 123.787 121.300 -0.040 0.000 2.332 22 W HA -0.373 4.287 4.660 0.000 0.000 0.217 22 W C -0.312 176.223 176.519 0.026 0.000 0.827 22 W CA 0.774 58.080 57.345 -0.065 0.000 1.632 22 W CB -1.341 27.940 29.460 -0.298 0.000 1.395 22 W HN 0.408 nan 8.180 nan 0.000 0.636 23 N N 0.590 118.963 118.700 -0.545 0.000 2.999 23 N HA 0.172 4.913 4.740 0.000 0.000 0.244 23 N C -2.456 172.480 175.510 -0.956 0.000 1.106 23 N CA -0.624 51.965 53.050 -0.768 0.000 1.018 23 N CB 1.406 39.741 38.487 -0.253 0.000 1.600 23 N HN -0.128 nan 8.380 nan 0.000 0.621 24 P HA -0.150 nan 4.420 nan 0.000 0.223 24 P C 0.392 177.555 177.300 -0.229 0.000 1.140 24 P CA 1.200 63.843 63.100 -0.761 0.000 0.783 24 P CB 0.188 31.611 31.700 -0.462 0.000 0.759 25 K N -1.777 118.516 120.400 -0.178 0.000 2.314 25 K HA 0.129 4.449 4.320 0.000 0.000 0.198 25 K C 1.463 178.126 176.600 0.104 0.000 1.045 25 K CA 0.752 57.023 56.287 -0.026 0.000 0.988 25 K CB -0.043 32.449 32.500 -0.014 0.000 0.783 25 K HN 0.108 nan 8.250 nan 0.000 0.484 26 M N 0.901 120.604 119.600 0.171 0.000 2.495 26 M HA 0.020 4.501 4.480 0.000 0.000 0.237 26 M C 1.643 178.149 176.300 0.343 0.000 1.131 26 M CA 0.643 56.178 55.300 0.391 0.000 1.032 26 M CB -0.138 32.693 32.600 0.384 0.000 1.513 26 M HN -0.022 nan 8.290 nan 0.000 0.488 27 K N 1.911 122.485 120.400 0.289 0.000 2.034 27 K HA -0.161 4.159 4.320 0.000 0.000 0.214 27 K C -1.168 175.439 176.600 0.013 0.000 1.051 27 K CA 1.753 58.210 56.287 0.283 0.000 0.931 27 K CB -1.438 31.255 32.500 0.322 0.000 0.715 27 K HN 0.150 nan 8.250 nan 0.000 0.446 28 P HA -0.066 nan 4.420 nan 0.000 0.242 28 P C 0.061 176.983 177.300 -0.630 0.000 1.198 28 P CA 0.904 63.703 63.100 -0.503 0.000 0.756 28 P CB -0.152 31.113 31.700 -0.725 0.000 0.911 29 F N -2.937 117.073 119.950 0.100 0.000 2.817 29 F HA 0.281 4.808 4.527 0.000 0.000 0.333 29 F C 0.942 176.811 175.800 0.115 0.000 1.085 29 F CA -0.777 57.279 58.000 0.094 0.000 1.170 29 F CB -0.220 38.836 39.000 0.093 0.000 1.066 29 F HN -0.269 nan 8.300 nan 0.000 0.564 30 I N 0.077 120.791 120.570 0.240 0.000 2.472 30 I HA 0.082 4.252 4.170 0.000 0.000 0.290 30 I C 0.881 177.063 176.117 0.109 0.000 1.016 30 I CA -0.321 61.075 61.300 0.160 0.000 1.348 30 I CB 1.014 39.051 38.000 0.062 0.000 1.417 30 I HN -0.002 nan 8.210 nan 0.000 0.521 31 F N 3.676 123.591 119.950 -0.058 0.000 2.202 31 F HA 0.475 5.002 4.527 0.000 0.000 0.279 31 F C 1.215 176.932 175.800 -0.139 0.000 1.077 31 F CA 1.043 58.999 58.000 -0.073 0.000 1.193 31 F CB -0.203 38.773 39.000 -0.041 0.000 1.090 31 F HN 0.410 nan 8.300 nan 0.000 0.516 32 G N -1.432 107.257 108.800 -0.185 0.000 3.085 32 G HA2 0.528 4.488 3.960 0.000 0.000 0.264 32 G HA3 0.528 4.488 3.960 0.000 0.000 0.264 32 G C -1.446 173.294 174.900 -0.266 0.000 1.206 32 G CA -0.277 44.620 45.100 -0.337 0.000 0.809 32 G HN 0.623 nan 8.290 nan 0.000 0.592 33 A N -0.013 122.702 122.820 -0.176 0.000 3.019 33 A HA 0.477 4.797 4.320 0.000 0.000 0.202 33 A C 0.526 178.080 177.584 -0.049 0.000 0.924 33 A CA -0.051 51.937 52.037 -0.082 0.000 1.156 33 A CB -0.362 18.608 19.000 -0.050 0.000 1.265 33 A HN 0.965 nan 8.150 nan 0.000 0.526 34 R N 0.852 121.322 120.500 -0.049 0.000 2.678 34 R HA 0.085 4.425 4.340 0.000 0.000 0.264 34 R C 0.065 176.337 176.300 -0.047 0.000 0.995 34 R CA 0.944 57.013 56.100 -0.052 0.000 1.098 34 R CB -0.300 29.967 30.300 -0.055 0.000 0.949 34 R HN 0.423 nan 8.270 nan 0.000 0.422 35 N N 1.752 120.423 118.700 -0.048 0.000 2.696 35 N HA -0.228 4.512 4.740 0.000 0.000 0.256 35 N C -0.890 174.598 175.510 -0.037 0.000 1.031 35 N CA 1.141 54.165 53.050 -0.042 0.000 0.730 35 N CB -0.411 38.048 38.487 -0.047 0.000 0.894 35 N HN 0.793 nan 8.380 nan 0.000 0.544 36 K N -3.088 117.289 120.400 -0.038 0.000 3.048 36 K HA -0.221 4.100 4.320 0.000 0.000 0.274 36 K C -0.503 176.071 176.600 -0.043 0.000 1.098 36 K CA 1.134 57.396 56.287 -0.043 0.000 0.807 36 K CB -1.154 31.318 32.500 -0.046 0.000 1.217 36 K HN 0.275 nan 8.250 nan 0.000 0.477 37 V N 0.954 120.861 119.914 -0.012 0.000 2.623 37 V HA 0.277 4.397 4.120 0.000 0.000 0.304 37 V C -0.614 175.545 176.094 0.109 0.000 1.054 37 V CA -1.037 61.275 62.300 0.019 0.000 0.882 37 V CB 1.295 33.127 31.823 0.014 0.000 1.002 37 V HN 0.300 nan 8.190 nan 0.000 0.424 38 H N 6.245 125.299 119.070 -0.027 0.000 3.001 38 H HA 0.308 4.864 4.556 0.000 0.000 0.334 38 H C -0.052 175.338 175.328 0.103 0.000 1.034 38 H CA 0.458 56.515 56.048 0.015 0.000 1.420 38 H CB 0.398 30.186 29.762 0.044 0.000 1.405 38 H HN 0.423 nan 8.280 nan 0.000 0.593 39 I N 6.034 126.674 120.570 0.116 0.000 2.382 39 I HA 0.142 4.312 4.170 0.000 0.000 0.286 39 I C 0.494 176.732 176.117 0.201 0.000 1.002 39 I CA -0.605 60.811 61.300 0.194 0.000 1.135 39 I CB 0.544 38.654 38.000 0.183 0.000 1.288 39 I HN 0.483 nan 8.210 nan 0.000 0.448 40 I N 4.841 125.533 120.570 0.202 0.000 2.932 40 I HA -0.164 4.006 4.170 0.000 0.000 0.295 40 I C 1.094 177.305 176.117 0.157 0.000 1.227 40 I CA 0.381 61.792 61.300 0.185 0.000 1.429 40 I CB 0.068 38.160 38.000 0.154 0.000 1.339 40 I HN 0.567 nan 8.210 nan 0.000 0.589 41 N N 5.650 124.463 118.700 0.189 0.000 3.124 41 N HA 0.165 4.905 4.740 0.000 0.000 0.284 41 N C 0.951 176.472 175.510 0.018 0.000 1.209 41 N CA -0.176 52.961 53.050 0.145 0.000 1.149 41 N CB 0.062 38.691 38.487 0.237 0.000 1.434 41 N HN 0.530 nan 8.380 nan 0.000 0.529 42 L N 0.642 121.826 121.223 -0.065 0.000 2.263 42 L HA -0.179 4.161 4.340 0.000 0.000 0.216 42 L C 1.737 178.542 176.870 -0.108 0.000 1.111 42 L CA 0.840 55.643 54.840 -0.063 0.000 0.773 42 L CB -0.526 41.505 42.059 -0.047 0.000 0.906 42 L HN 0.525 nan 8.230 nan 0.000 0.439 43 E N 1.183 121.303 120.200 -0.134 0.000 2.463 43 E HA -0.224 4.126 4.350 0.000 0.000 0.201 43 E C 1.515 178.082 176.600 -0.054 0.000 1.045 43 E CA 0.968 57.306 56.400 -0.102 0.000 0.872 43 E CB -0.121 29.515 29.700 -0.106 0.000 0.797 43 E HN 0.556 nan 8.360 nan 0.000 0.538 44 K N -0.071 120.303 120.400 -0.044 0.000 2.554 44 K HA 0.136 4.456 4.320 0.000 0.000 0.211 44 K C 1.145 177.691 176.600 -0.091 0.000 1.226 44 K CA 0.106 56.378 56.287 -0.025 0.000 1.025 44 K CB 0.704 33.240 32.500 0.059 0.000 1.021 44 K HN -0.130 nan 8.250 nan 0.000 0.600 45 T N 0.251 114.694 114.554 -0.185 0.000 2.770 45 T HA -0.107 4.243 4.350 0.000 0.000 0.258 45 T C 1.758 175.898 174.700 -0.933 0.000 1.039 45 T CA 1.447 63.316 62.100 -0.385 0.000 1.143 45 T CB -0.047 68.662 68.868 -0.265 0.000 0.866 45 T HN 0.165 nan 8.240 nan 0.000 0.428 46 V N 2.763 122.153 119.914 -0.874 0.000 2.332 46 V HA -0.082 4.038 4.120 0.000 0.000 0.248 46 V C -0.958 174.840 176.094 -0.494 0.000 1.055 46 V CA 1.641 63.355 62.300 -0.976 0.000 1.038 46 V CB -1.466 30.185 31.823 -0.288 0.000 0.651 46 V HN 0.314 nan 8.190 nan 0.000 0.450 47 P HA -0.109 nan 4.420 nan 0.000 0.219 47 P C 2.151 179.431 177.300 -0.034 0.000 1.146 47 P CA 1.775 64.826 63.100 -0.081 0.000 0.808 47 P CB -0.173 31.499 31.700 -0.047 0.000 0.779 48 M N -2.405 117.121 119.600 -0.123 0.000 2.117 48 M HA -0.113 4.367 4.480 0.000 0.000 0.262 48 M C 1.807 178.251 176.300 0.240 0.000 1.065 48 M CA 1.644 56.954 55.300 0.018 0.000 1.114 48 M CB -1.499 31.065 32.600 -0.060 0.000 1.361 48 M HN -0.061 nan 8.290 nan 0.000 0.408 49 F N 1.686 121.706 119.950 0.117 0.000 2.147 49 F HA -0.248 4.279 4.527 0.000 0.000 0.301 49 F C 2.060 178.007 175.800 0.245 0.000 1.084 49 F CA 1.091 59.233 58.000 0.237 0.000 1.268 49 F CB -2.077 37.042 39.000 0.199 0.000 1.009 49 F HN 0.257 nan 8.300 nan 0.000 0.486 50 N N 0.563 119.476 118.700 0.355 0.000 1.997 50 N HA -0.187 4.553 4.740 0.000 0.000 0.198 50 N C 1.786 177.460 175.510 0.272 0.000 1.063 50 N CA 1.667 54.867 53.050 0.251 0.000 0.860 50 N CB -0.686 37.903 38.487 0.170 0.000 1.063 50 N HN 0.149 nan 8.380 nan 0.000 0.424 51 E N 0.344 120.715 120.200 0.285 0.000 2.169 51 E HA -0.257 4.093 4.350 0.000 0.000 0.202 51 E C 1.773 178.732 176.600 0.599 0.000 1.016 51 E CA 1.354 57.982 56.400 0.379 0.000 0.817 51 E CB -0.355 29.522 29.700 0.295 0.000 0.736 51 E HN 0.438 nan 8.360 nan 0.000 0.462 52 A N 0.885 124.064 122.820 0.599 0.000 1.832 52 A HA -0.112 4.208 4.320 0.000 0.000 0.214 52 A C 2.185 179.892 177.584 0.205 0.000 1.204 52 A CA 0.843 53.236 52.037 0.594 0.000 0.606 52 A CB -0.681 18.731 19.000 0.686 0.000 0.849 52 A HN 0.158 nan 8.150 nan 0.000 0.445 53 L N -0.065 121.259 121.223 0.168 0.000 2.189 53 L HA -0.170 4.170 4.340 0.000 0.000 0.214 53 L C 2.807 179.661 176.870 -0.027 0.000 1.097 53 L CA 1.705 56.532 54.840 -0.022 0.000 0.764 53 L CB -1.196 40.878 42.059 0.026 0.000 0.900 53 L HN 0.462 nan 8.230 nan 0.000 0.436 54 A N -0.800 122.065 122.820 0.076 0.000 1.821 54 A HA -0.126 4.195 4.320 0.000 0.000 0.215 54 A C 2.073 179.677 177.584 0.033 0.000 1.214 54 A CA 1.157 53.234 52.037 0.068 0.000 0.608 54 A CB -0.536 18.542 19.000 0.130 0.000 0.862 54 A HN 0.353 nan 8.150 nan 0.000 0.448 55 E N -0.252 120.005 120.200 0.096 0.000 2.219 55 E HA -0.190 4.160 4.350 0.000 0.000 0.198 55 E C 1.816 178.360 176.600 -0.093 0.000 0.998 55 E CA 0.837 57.278 56.400 0.068 0.000 0.818 55 E CB -0.579 29.227 29.700 0.177 0.000 0.741 55 E HN 0.442 nan 8.360 nan 0.000 0.477 56 L N 2.633 123.693 121.223 -0.271 0.000 1.950 56 L HA -0.181 4.159 4.340 0.000 0.000 0.210 56 L C 2.103 178.808 176.870 -0.275 0.000 1.079 56 L CA 2.075 56.613 54.840 -0.502 0.000 0.754 56 L CB -1.007 40.646 42.059 -0.676 0.000 0.889 56 L HN 0.179 nan 8.230 nan 0.000 0.433 57 N N -0.140 118.437 118.700 -0.206 0.000 2.192 57 N HA -0.296 4.444 4.740 0.000 0.000 0.188 57 N C 1.805 177.262 175.510 -0.088 0.000 1.013 57 N CA 1.624 54.592 53.050 -0.136 0.000 0.863 57 N CB -0.416 38.009 38.487 -0.104 0.000 0.990 57 N HN 0.381 nan 8.380 nan 0.000 0.430 58 K N 1.329 121.689 120.400 -0.068 0.000 1.975 58 K HA -0.194 4.126 4.320 0.000 0.000 0.225 58 K C 2.126 178.709 176.600 -0.029 0.000 1.050 58 K CA 2.250 58.520 56.287 -0.029 0.000 0.992 58 K CB -0.507 31.994 32.500 0.001 0.000 0.738 58 K HN 0.354 nan 8.250 nan 0.000 0.446 59 I N 0.461 121.012 120.570 -0.030 0.000 2.756 59 I HA -0.041 4.129 4.170 0.000 0.000 0.262 59 I C 2.272 178.371 176.117 -0.030 0.000 1.225 59 I CA 1.324 62.614 61.300 -0.017 0.000 1.472 59 I CB -0.853 37.147 38.000 -0.000 0.000 1.094 59 I HN 0.130 nan 8.210 nan 0.000 0.454 60 A N 1.143 123.926 122.820 -0.062 0.000 2.172 60 A HA -0.123 4.197 4.320 0.000 0.000 0.216 60 A C 2.483 180.041 177.584 -0.044 0.000 1.154 60 A CA 1.522 53.522 52.037 -0.062 0.000 0.701 60 A CB -0.916 18.021 19.000 -0.105 0.000 0.789 60 A HN 0.609 nan 8.150 nan 0.000 0.465 61 S N 0.729 116.407 115.700 -0.037 0.000 2.348 61 S HA -0.155 4.315 4.470 0.000 0.000 0.221 61 S C 1.095 175.684 174.600 -0.018 0.000 1.033 61 S CA 0.948 59.131 58.200 -0.028 0.000 1.010 61 S CB -0.434 62.754 63.200 -0.021 0.000 0.891 61 S HN 0.520 nan 8.310 nan 0.000 0.442 62 R N 2.546 123.041 120.500 -0.009 0.000 3.710 62 R HA 0.392 4.733 4.340 0.000 0.000 0.201 62 R C -0.044 176.260 176.300 0.006 0.000 1.641 62 R CA -0.116 55.984 56.100 -0.001 0.000 1.390 62 R CB -1.160 29.142 30.300 0.004 0.000 1.341 62 R HN 0.371 nan 8.270 nan 0.000 0.728 63 K N 0.243 120.643 120.400 -0.000 0.000 3.003 63 K HA -0.192 4.128 4.320 0.000 0.000 0.257 63 K C 0.322 176.943 176.600 0.035 0.000 0.958 63 K CA 0.953 57.245 56.287 0.008 0.000 0.707 63 K CB -1.585 30.930 32.500 0.024 0.000 1.279 63 K HN 0.892 nan 8.250 nan 0.000 0.479 64 G N 1.990 110.800 108.800 0.018 0.000 2.118 64 G HA2 -0.174 3.786 3.960 0.000 0.000 0.268 64 G HA3 -0.174 3.786 3.960 0.000 0.000 0.268 64 G C 0.116 175.078 174.900 0.105 0.000 1.006 64 G CA -0.040 45.081 45.100 0.036 0.000 1.066 64 G HN 0.231 nan 8.290 nan 0.000 0.388 65 K N 2.939 123.453 120.400 0.189 0.000 2.165 65 K HA 0.047 4.367 4.320 0.000 0.000 0.270 65 K C 0.349 177.164 176.600 0.359 0.000 1.091 65 K CA -0.025 56.524 56.287 0.437 0.000 1.019 65 K CB 0.293 32.962 32.500 0.282 0.000 1.101 65 K HN 0.309 nan 8.250 nan 0.000 0.397 66 I N 3.581 124.378 120.570 0.380 0.000 2.385 66 I HA 0.249 4.419 4.170 0.000 0.000 0.294 66 I C 0.215 176.660 176.117 0.547 0.000 0.988 66 I CA -0.774 60.718 61.300 0.320 0.000 1.265 66 I CB 0.965 39.112 38.000 0.246 0.000 1.388 66 I HN 0.413 nan 8.210 nan 0.000 0.480 67 L N 6.259 127.725 121.223 0.404 0.000 2.324 67 L HA 0.397 4.737 4.340 0.000 0.000 0.274 67 L C -0.953 176.194 176.870 0.462 0.000 1.012 67 L CA -0.540 54.587 54.840 0.479 0.000 0.859 67 L CB 0.711 42.971 42.059 0.335 0.000 1.224 67 L HN 0.297 nan 8.230 nan 0.000 0.429 68 F N 3.494 123.644 119.950 0.333 0.000 2.438 68 F HA 0.315 4.842 4.527 0.000 0.000 0.356 68 F C 0.368 176.385 175.800 0.363 0.000 1.099 68 F CA -0.448 57.763 58.000 0.352 0.000 1.185 68 F CB 1.072 40.258 39.000 0.310 0.000 1.115 68 F HN -0.025 nan 8.300 nan 0.000 0.526 69 V N 2.029 122.198 119.914 0.426 0.000 2.495 69 V HA 0.796 4.916 4.120 0.000 0.000 0.298 69 V C 0.275 176.549 176.094 0.300 0.000 1.031 69 V CA -0.776 61.752 62.300 0.380 0.000 0.871 69 V CB 1.599 33.589 31.823 0.279 0.000 0.988 69 V HN 0.890 nan 8.190 nan 0.000 0.432 70 G N 1.560 110.556 108.800 0.326 0.000 4.677 70 G HA2 0.184 4.144 3.960 0.000 0.000 0.225 70 G HA3 0.184 4.144 3.960 0.000 0.000 0.225 70 G C 0.515 175.571 174.900 0.261 0.000 0.876 70 G CA 0.261 45.514 45.100 0.256 0.000 0.652 70 G HN 0.602 nan 8.290 nan 0.000 0.481 71 T N 0.888 115.625 114.554 0.306 0.000 2.721 71 T HA -0.138 4.212 4.350 0.000 0.000 0.268 71 T C 1.611 176.451 174.700 0.232 0.000 1.038 71 T CA 1.487 63.767 62.100 0.299 0.000 1.145 71 T CB -0.209 68.860 68.868 0.336 0.000 0.858 71 T HN 0.765 nan 8.240 nan 0.000 0.459 72 K N 1.653 122.179 120.400 0.211 0.000 2.494 72 K HA 0.079 4.400 4.320 0.000 0.000 0.273 72 K C 1.274 177.879 176.600 0.009 0.000 0.970 72 K CA -0.335 55.948 56.287 -0.006 0.000 0.963 72 K CB 0.627 33.079 32.500 -0.079 0.000 0.913 72 K HN -0.120 nan 8.250 nan 0.000 0.502 73 R N 2.491 122.971 120.500 -0.034 0.000 2.088 73 R HA -0.206 4.134 4.340 0.000 0.000 0.232 73 R C 2.128 178.429 176.300 0.003 0.000 1.136 73 R CA 2.488 58.578 56.100 -0.017 0.000 0.926 73 R CB -1.319 28.968 30.300 -0.022 0.000 0.837 73 R HN 0.878 nan 8.270 nan 0.000 0.429 74 A N 0.430 123.250 122.820 0.000 0.000 1.852 74 A HA -0.183 4.137 4.320 0.000 0.000 0.217 74 A C 2.460 180.056 177.584 0.020 0.000 1.215 74 A CA 2.884 54.927 52.037 0.009 0.000 0.641 74 A CB -1.586 17.417 19.000 0.006 0.000 0.838 74 A HN 0.604 nan 8.150 nan 0.000 0.450 75 A N -1.393 121.446 122.820 0.032 0.000 2.019 75 A HA -0.041 4.279 4.320 0.000 0.000 0.219 75 A C 2.341 179.962 177.584 0.063 0.000 1.164 75 A CA 2.062 54.130 52.037 0.052 0.000 0.644 75 A CB -1.035 18.012 19.000 0.079 0.000 0.805 75 A HN 0.638 nan 8.150 nan 0.000 0.449 76 S N -0.358 115.387 115.700 0.074 0.000 2.434 76 S HA -0.329 4.141 4.470 0.000 0.000 0.240 76 S C 1.968 176.613 174.600 0.074 0.000 1.052 76 S CA 2.128 60.390 58.200 0.103 0.000 1.198 76 S CB -0.480 62.763 63.200 0.071 0.000 1.124 76 S HN 0.707 nan 8.310 nan 0.000 0.426 77 E N -0.116 120.113 120.200 0.048 0.000 2.273 77 E HA -0.157 4.193 4.350 0.000 0.000 0.198 77 E C 1.822 178.393 176.600 -0.049 0.000 1.002 77 E CA 0.964 57.372 56.400 0.014 0.000 0.828 77 E CB -0.239 29.469 29.700 0.014 0.000 0.747 77 E HN 0.583 nan 8.360 nan 0.000 0.491 78 A N -0.193 122.602 122.820 -0.041 0.000 1.887 78 A HA -0.005 4.315 4.320 0.000 0.000 0.210 78 A C 2.272 179.779 177.584 -0.128 0.000 1.221 78 A CA 0.533 52.526 52.037 -0.073 0.000 0.635 78 A CB -0.416 18.567 19.000 -0.029 0.000 0.881 78 A HN 0.153 nan 8.150 nan 0.000 0.456 79 V N 2.274 122.153 119.914 -0.059 0.000 2.363 79 V HA -0.432 3.688 4.120 0.000 0.000 0.254 79 V C 2.567 178.432 176.094 -0.382 0.000 1.074 79 V CA 2.736 65.011 62.300 -0.041 0.000 1.069 79 V CB -1.235 30.678 31.823 0.151 0.000 0.659 79 V HN 0.845 nan 8.190 nan 0.000 0.455 80 K N 0.682 120.654 120.400 -0.715 0.000 1.991 80 K HA -0.246 4.074 4.320 0.000 0.000 0.212 80 K C 1.727 177.746 176.600 -0.969 0.000 1.049 80 K CA 2.110 57.385 56.287 -1.686 0.000 0.932 80 K CB -0.832 30.979 32.500 -1.148 0.000 0.717 80 K HN 0.450 nan 8.250 nan 0.000 0.441 81 D N 1.832 121.920 120.400 -0.519 0.000 2.106 81 D HA -0.229 4.411 4.640 0.000 0.000 0.191 81 D C 2.175 178.260 176.300 -0.357 0.000 0.997 81 D CA 1.778 55.574 54.000 -0.340 0.000 0.834 81 D CB -0.625 40.041 40.800 -0.224 0.000 0.956 81 D HN 0.436 nan 8.370 nan 0.000 0.448 82 A N 1.756 124.351 122.820 -0.376 0.000 1.852 82 A HA -0.198 4.122 4.320 0.000 0.000 0.217 82 A C 2.451 179.610 177.584 -0.708 0.000 1.215 82 A CA 3.272 55.043 52.037 -0.443 0.000 0.641 82 A CB -1.187 17.602 19.000 -0.352 0.000 0.838 82 A HN 0.307 nan 8.150 nan 0.000 0.450 83 A N -1.332 120.874 122.820 -1.024 0.000 2.019 83 A HA 0.047 4.367 4.320 0.000 0.000 0.219 83 A C 2.004 179.340 177.584 -0.414 0.000 1.164 83 A CA 1.481 52.918 52.037 -1.001 0.000 0.644 83 A CB -0.484 18.137 19.000 -0.632 0.000 0.805 83 A HN 0.715 nan 8.150 nan 0.000 0.449 84 L N -0.471 120.576 121.223 -0.293 0.000 2.645 84 L HA 0.151 4.491 4.340 0.000 0.000 0.235 84 L C 0.901 177.659 176.870 -0.187 0.000 1.150 84 L CA 0.385 55.131 54.840 -0.157 0.000 0.911 84 L CB 0.107 42.107 42.059 -0.098 0.000 1.077 84 L HN 0.172 nan 8.230 nan 0.000 0.438 85 S N -0.958 114.596 115.700 -0.244 0.000 2.583 85 S HA 0.232 4.702 4.470 0.000 0.000 0.239 85 S C -0.179 174.314 174.600 -0.180 0.000 0.966 85 S CA -0.033 58.050 58.200 -0.196 0.000 0.973 85 S CB -0.241 62.837 63.200 -0.203 0.000 0.794 85 S HN 0.596 nan 8.310 nan 0.000 0.463 86 C N -0.400 118.783 119.300 -0.195 0.000 3.127 86 C HA 0.103 4.563 4.460 0.000 0.000 0.306 86 C C -1.020 173.829 174.990 -0.235 0.000 1.339 86 C CA -0.697 58.214 59.018 -0.178 0.000 1.171 86 C CB -0.159 27.488 27.740 -0.156 0.000 1.443 86 C HN 0.318 nan 8.230 nan 0.000 0.416 87 D N 1.414 121.682 120.400 -0.219 0.000 2.924 87 D HA 0.300 4.940 4.640 0.000 0.000 0.239 87 D C -0.076 175.939 176.300 -0.474 0.000 1.198 87 D CA 0.854 54.668 54.000 -0.309 0.000 0.958 87 D CB -0.205 40.497 40.800 -0.164 0.000 1.169 87 D HN 0.440 nan 8.370 nan 0.000 0.438 88 Q N -0.058 119.426 119.800 -0.527 0.000 2.377 88 Q HA 0.598 4.938 4.340 0.000 0.000 0.271 88 Q C -0.894 174.752 176.000 -0.590 0.000 1.077 88 Q CA -0.736 54.816 55.803 -0.417 0.000 0.820 88 Q CB 1.729 30.353 28.738 -0.190 0.000 1.347 88 Q HN 0.091 nan 8.270 nan 0.000 0.444 89 F N 1.123 121.176 119.950 0.171 0.000 2.556 89 F HA 0.754 5.281 4.527 0.000 0.000 0.327 89 F C -0.368 175.609 175.800 0.295 0.000 1.059 89 F CA -1.132 56.952 58.000 0.140 0.000 0.953 89 F CB 1.099 40.138 39.000 0.065 0.000 1.227 89 F HN 0.539 nan 8.300 nan 0.000 0.478 90 F N -1.208 118.911 119.950 0.280 0.000 2.629 90 F HA 0.931 5.458 4.527 0.000 0.000 0.316 90 F C -1.801 174.136 175.800 0.229 0.000 1.081 90 F CA -1.623 56.538 58.000 0.269 0.000 0.954 90 F CB 1.640 40.718 39.000 0.130 0.000 1.337 90 F HN 0.204 nan 8.300 nan 0.000 0.474 91 V N 2.692 122.856 119.914 0.416 0.000 2.577 91 V HA 0.282 4.402 4.120 0.000 0.000 0.294 91 V C -0.946 175.421 176.094 0.455 0.000 1.052 91 V CA -0.700 61.764 62.300 0.274 0.000 0.891 91 V CB 1.423 33.369 31.823 0.205 0.000 1.017 91 V HN 0.929 nan 8.190 nan 0.000 0.436 92 N N 1.666 120.667 118.700 0.503 0.000 2.241 92 N HA 0.161 4.901 4.740 0.000 0.000 0.238 92 N C -0.372 175.432 175.510 0.489 0.000 1.244 92 N CA -0.330 53.014 53.050 0.491 0.000 0.880 92 N CB 0.379 39.157 38.487 0.485 0.000 1.179 92 N HN 0.663 nan 8.380 nan 0.000 0.513 93 H N 1.955 121.135 119.070 0.183 0.000 2.970 93 H HA 0.336 4.892 4.556 0.000 0.000 0.315 93 H C -0.293 175.103 175.328 0.113 0.000 0.992 93 H CA -0.675 55.453 56.048 0.134 0.000 1.363 93 H CB 1.160 30.978 29.762 0.093 0.000 1.532 93 H HN 0.095 nan 8.280 nan 0.000 0.514 94 R N 1.360 121.974 120.500 0.191 0.000 2.193 94 R HA -0.234 4.106 4.340 0.000 0.000 0.295 94 R C -1.016 175.390 176.300 0.176 0.000 1.096 94 R CA 0.173 56.373 56.100 0.167 0.000 1.042 94 R CB -1.566 28.805 30.300 0.118 0.000 2.840 94 R HN 0.703 nan 8.270 nan 0.000 0.515 95 W N 4.966 126.291 121.300 0.042 0.000 2.715 95 W HA 0.055 4.715 4.660 0.000 0.000 0.351 95 W C 0.679 177.200 176.519 0.003 0.000 1.406 95 W CA 0.050 57.409 57.345 0.024 0.000 1.354 95 W CB 0.278 29.734 29.460 -0.006 0.000 1.453 95 W HN 0.463 nan 8.180 nan 0.000 0.572 96 L N 5.088 126.224 121.223 -0.146 0.000 2.543 96 L HA -0.023 4.317 4.340 0.000 0.000 0.285 96 L C 1.364 178.253 176.870 0.033 0.000 1.236 96 L CA 0.736 55.518 54.840 -0.096 0.000 0.871 96 L CB -0.531 41.403 42.059 -0.208 0.000 1.121 96 L HN 0.620 nan 8.230 nan 0.000 0.501 97 G N 1.729 110.575 108.800 0.077 0.000 2.588 97 G HA2 0.388 4.348 3.960 0.000 0.000 0.297 97 G HA3 0.388 4.348 3.960 0.000 0.000 0.297 97 G C 0.897 175.863 174.900 0.111 0.000 0.874 97 G CA 0.394 45.572 45.100 0.129 0.000 1.607 97 G HN 1.181 nan 8.290 nan 0.000 0.486 98 G N 2.725 111.653 108.800 0.212 0.000 2.144 98 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 98 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 98 G C 1.221 176.171 174.900 0.084 0.000 0.988 98 G CA 0.470 45.671 45.100 0.169 0.000 0.659 98 G HN 1.102 nan 8.290 nan 0.000 0.522 99 M N -1.506 118.031 119.600 -0.105 0.000 2.530 99 M HA 0.356 4.836 4.480 0.000 0.000 0.261 99 M C 1.975 178.286 176.300 0.019 0.000 1.067 99 M CA 1.551 56.732 55.300 -0.199 0.000 1.071 99 M CB -0.224 32.042 32.600 -0.557 0.000 1.405 99 M HN 0.196 nan 8.290 nan 0.000 0.478 100 L N -0.379 120.938 121.223 0.156 0.000 2.435 100 L HA 0.134 4.474 4.340 0.000 0.000 0.195 100 L C 2.664 179.657 176.870 0.205 0.000 1.072 100 L CA 1.546 56.531 54.840 0.242 0.000 0.833 100 L CB -0.443 41.878 42.059 0.437 0.000 1.081 100 L HN 0.391 nan 8.230 nan 0.000 0.485 101 T N -1.051 113.623 114.554 0.201 0.000 2.732 101 T HA -0.138 4.212 4.350 0.000 0.000 0.261 101 T C 1.381 176.171 174.700 0.149 0.000 1.040 101 T CA 1.211 63.398 62.100 0.144 0.000 1.145 101 T CB -0.246 68.691 68.868 0.115 0.000 0.866 101 T HN 0.172 nan 8.240 nan 0.000 0.427 102 N N 0.337 119.117 118.700 0.133 0.000 2.509 102 N HA 0.049 4.790 4.740 0.000 0.000 0.239 102 N C 0.687 176.259 175.510 0.104 0.000 1.215 102 N CA -0.220 52.887 53.050 0.094 0.000 0.882 102 N CB -0.885 37.632 38.487 0.049 0.000 1.189 102 N HN 0.578 nan 8.380 nan 0.000 0.490 103 W N 2.011 123.294 121.300 -0.028 0.000 2.302 103 W HA -0.315 4.345 4.660 0.000 0.000 0.320 103 W C 2.000 178.489 176.519 -0.049 0.000 1.241 103 W CA 2.750 60.063 57.345 -0.052 0.000 1.264 103 W CB -0.179 29.252 29.460 -0.049 0.000 1.154 103 W HN 0.283 nan 8.180 nan 0.000 0.483 104 K N -1.756 118.679 120.400 0.059 0.000 2.127 104 K HA -0.277 4.043 4.320 0.000 0.000 0.212 104 K C 1.707 178.172 176.600 -0.225 0.000 1.050 104 K CA 2.493 58.714 56.287 -0.110 0.000 0.929 104 K CB -1.357 31.156 32.500 0.022 0.000 0.715 104 K HN 0.155 nan 8.250 nan 0.000 0.457 105 T N 0.739 115.203 114.554 -0.150 0.000 2.937 105 T HA 0.027 4.377 4.350 0.000 0.000 0.260 105 T C 2.078 176.659 174.700 -0.199 0.000 1.051 105 T CA 0.869 62.882 62.100 -0.145 0.000 1.141 105 T CB -0.017 68.804 68.868 -0.078 0.000 0.879 105 T HN 0.066 nan 8.240 nan 0.000 0.459 106 V N 3.301 123.082 119.914 -0.222 0.000 2.343 106 V HA -0.234 3.886 4.120 0.000 0.000 0.247 106 V C 2.672 178.556 176.094 -0.349 0.000 1.051 106 V CA 1.910 64.066 62.300 -0.240 0.000 1.036 106 V CB -0.777 30.930 31.823 -0.193 0.000 0.654 106 V HN 0.548 nan 8.190 nan 0.000 0.451 107 R N 0.418 120.550 120.500 -0.612 0.000 2.139 107 R HA -0.238 4.102 4.340 0.000 0.000 0.243 107 R C 2.056 178.121 176.300 -0.393 0.000 1.145 107 R CA 1.562 57.255 56.100 -0.677 0.000 0.976 107 R CB -0.715 28.841 30.300 -1.240 0.000 0.866 107 R HN 0.399 nan 8.270 nan 0.000 0.449 108 Q N 1.290 120.897 119.800 -0.322 0.000 2.152 108 Q HA -0.104 4.236 4.340 0.000 0.000 0.206 108 Q C 2.217 178.121 176.000 -0.160 0.000 0.985 108 Q CA 2.046 57.725 55.803 -0.207 0.000 0.863 108 Q CB -0.403 28.237 28.738 -0.163 0.000 0.904 108 Q HN 0.425 nan 8.270 nan 0.000 0.422 109 S N 0.580 116.183 115.700 -0.161 0.000 2.383 109 S HA -0.028 4.443 4.470 0.000 0.000 0.227 109 S C 2.055 176.585 174.600 -0.117 0.000 1.026 109 S CA 0.656 58.784 58.200 -0.121 0.000 0.981 109 S CB -0.178 62.952 63.200 -0.116 0.000 0.818 109 S HN 0.317 nan 8.310 nan 0.000 0.472 110 I N 1.670 122.150 120.570 -0.149 0.000 2.142 110 I HA -0.211 3.959 4.170 0.000 0.000 0.240 110 I C 2.710 178.768 176.117 -0.098 0.000 1.078 110 I CA 1.156 62.381 61.300 -0.125 0.000 1.343 110 I CB -0.415 37.498 38.000 -0.145 0.000 1.046 110 I HN 0.203 nan 8.210 nan 0.000 0.405 111 K N 1.649 121.982 120.400 -0.112 0.000 2.020 111 K HA -0.282 4.038 4.320 0.000 0.000 0.212 111 K C 2.288 178.851 176.600 -0.060 0.000 1.050 111 K CA 2.026 58.264 56.287 -0.082 0.000 0.929 111 K CB -0.325 32.119 32.500 -0.093 0.000 0.714 111 K HN 0.073 nan 8.250 nan 0.000 0.443 112 R N 1.497 121.959 120.500 -0.063 0.000 2.103 112 R HA -0.132 4.208 4.340 0.000 0.000 0.242 112 R C 2.511 178.792 176.300 -0.031 0.000 1.142 112 R CA 1.802 57.877 56.100 -0.042 0.000 0.960 112 R CB -0.925 29.348 30.300 -0.044 0.000 0.858 112 R HN 0.412 nan 8.270 nan 0.000 0.439 113 L N 0.106 121.303 121.223 -0.043 0.000 2.017 113 L HA -0.176 4.164 4.340 0.000 0.000 0.208 113 L C 1.938 178.788 176.870 -0.034 0.000 1.073 113 L CA 1.698 56.515 54.840 -0.038 0.000 0.745 113 L CB -0.416 41.611 42.059 -0.053 0.000 0.894 113 L HN 0.079 nan 8.230 nan 0.000 0.432 114 K N 0.865 121.242 120.400 -0.038 0.000 1.988 114 K HA -0.262 4.058 4.320 0.000 0.000 0.221 114 K C 1.832 178.417 176.600 -0.025 0.000 1.053 114 K CA 2.339 58.607 56.287 -0.032 0.000 0.959 114 K CB -1.037 31.445 32.500 -0.030 0.000 0.728 114 K HN 0.738 nan 8.250 nan 0.000 0.447 115 D N 0.581 120.970 120.400 -0.019 0.000 2.190 115 D HA -0.185 4.455 4.640 0.000 0.000 0.200 115 D C 2.068 178.372 176.300 0.007 0.000 0.992 115 D CA 1.046 55.043 54.000 -0.006 0.000 0.854 115 D CB -0.563 40.234 40.800 -0.004 0.000 0.936 115 D HN 0.152 nan 8.370 nan 0.000 0.462 116 L N -0.036 121.193 121.223 0.010 0.000 2.131 116 L HA -0.142 4.198 4.340 0.000 0.000 0.210 116 L C 2.545 179.406 176.870 -0.015 0.000 1.092 116 L CA 1.431 56.294 54.840 0.038 0.000 0.759 116 L CB -0.372 41.711 42.059 0.040 0.000 0.903 116 L HN 0.133 nan 8.230 nan 0.000 0.435 117 E N -0.513 119.658 120.200 -0.049 0.000 2.031 117 E HA -0.230 4.120 4.350 0.000 0.000 0.193 117 E C 2.094 178.631 176.600 -0.105 0.000 0.994 117 E CA 1.921 58.264 56.400 -0.096 0.000 0.800 117 E CB -0.206 29.452 29.700 -0.070 0.000 0.752 117 E HN 0.569 nan 8.360 nan 0.000 0.447 118 T N 0.208 114.730 114.554 -0.055 0.000 2.721 118 T HA -0.275 4.075 4.350 0.000 0.000 0.268 118 T C 1.816 176.494 174.700 -0.036 0.000 1.038 118 T CA 1.267 63.344 62.100 -0.039 0.000 1.145 118 T CB -0.218 68.642 68.868 -0.013 0.000 0.858 118 T HN 0.026 nan 8.240 nan 0.000 0.459 119 Q N 1.822 121.617 119.800 -0.009 0.000 1.927 119 Q HA -0.136 4.204 4.340 0.000 0.000 0.210 119 Q C 2.987 178.938 176.000 -0.082 0.000 1.001 119 Q CA 2.279 58.138 55.803 0.093 0.000 0.862 119 Q CB -1.200 27.733 28.738 0.325 0.000 0.934 119 Q HN 0.837 nan 8.270 nan 0.000 0.420 120 S N 1.106 116.421 115.700 -0.641 0.000 2.419 120 S HA -0.233 4.237 4.470 0.000 0.000 0.235 120 S C 1.933 176.318 174.600 -0.358 0.000 1.019 120 S CA 1.497 59.110 58.200 -0.979 0.000 0.982 120 S CB -0.325 62.165 63.200 -1.183 0.000 0.789 120 S HN 0.344 nan 8.310 nan 0.000 0.490 121 Q N 3.077 122.741 119.800 -0.226 0.000 2.002 121 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 121 Q C 0.836 176.794 176.000 -0.070 0.000 0.988 121 Q CA 2.257 57.987 55.803 -0.121 0.000 0.843 121 Q CB -0.783 27.904 28.738 -0.085 0.000 0.908 121 Q HN 0.816 nan 8.270 nan 0.000 0.420 122 D N -1.613 118.764 120.400 -0.038 0.000 2.430 122 D HA 0.202 4.842 4.640 0.000 0.000 0.285 122 D C 0.910 177.226 176.300 0.026 0.000 1.210 122 D CA 0.259 54.257 54.000 -0.003 0.000 1.080 122 D CB -0.618 40.188 40.800 0.009 0.000 1.134 122 D HN 0.180 nan 8.370 nan 0.000 0.562 123 G N -2.135 106.690 108.800 0.041 0.000 3.434 123 G HA2 0.070 4.031 3.960 0.000 0.000 0.258 123 G HA3 0.070 4.031 3.960 0.000 0.000 0.258 123 G C 0.773 175.723 174.900 0.083 0.000 1.128 123 G CA 0.058 45.195 45.100 0.062 0.000 0.792 123 G HN 0.504 nan 8.290 nan 0.000 0.539 124 T N -0.585 114.029 114.554 0.101 0.000 3.144 124 T HA 0.144 4.494 4.350 0.000 0.000 0.249 124 T C 1.259 176.053 174.700 0.157 0.000 1.089 124 T CA -0.163 61.996 62.100 0.098 0.000 0.989 124 T CB -0.290 68.625 68.868 0.079 0.000 0.992 124 T HN 0.198 nan 8.240 nan 0.000 0.540 125 F N 2.286 122.233 119.950 -0.006 0.000 2.473 125 F HA 0.138 4.665 4.527 0.000 0.000 0.294 125 F C 1.703 177.499 175.800 -0.005 0.000 1.103 125 F CA 0.627 58.623 58.000 -0.006 0.000 1.442 125 F CB 0.040 39.037 39.000 -0.006 0.000 1.097 125 F HN 0.300 nan 8.300 nan 0.000 0.547 126 D N 0.444 120.904 120.400 0.101 0.000 2.389 126 D HA -0.195 4.446 4.640 0.000 0.000 0.221 126 D C 0.306 176.583 176.300 -0.038 0.000 0.974 126 D CA 0.329 54.344 54.000 0.025 0.000 0.923 126 D CB -1.182 39.643 40.800 0.041 0.000 0.892 126 D HN 0.187 nan 8.370 nan 0.000 0.518 127 K N 1.615 121.979 120.400 -0.061 0.000 2.504 127 K HA 0.145 4.465 4.320 0.000 0.000 0.278 127 K C 0.794 177.336 176.600 -0.096 0.000 1.025 127 K CA -0.482 55.762 56.287 -0.072 0.000 1.093 127 K CB 0.208 32.661 32.500 -0.077 0.000 0.873 127 K HN 0.150 nan 8.250 nan 0.000 0.483 128 L N 0.494 121.678 121.223 -0.064 0.000 0.591 128 L HA -0.229 4.111 4.340 0.000 0.000 0.356 128 L C 0.030 176.862 176.870 -0.063 0.000 1.007 128 L CA 1.602 56.405 54.840 -0.061 0.000 1.223 128 L CB -1.310 40.706 42.059 -0.071 0.000 0.022 128 L HN 1.263 nan 8.230 nan 0.000 0.093 129 T N 0.809 115.334 114.554 -0.049 0.000 2.640 129 T HA 0.143 4.494 4.350 0.000 0.000 0.316 129 T C 1.428 176.095 174.700 -0.054 0.000 1.036 129 T CA 0.225 62.300 62.100 -0.041 0.000 1.009 129 T CB 0.278 69.128 68.868 -0.030 0.000 1.017 129 T HN 0.638 nan 8.240 nan 0.000 0.530 130 K N 0.115 120.492 120.400 -0.039 0.000 2.442 130 K HA -0.154 4.166 4.320 0.000 0.000 0.200 130 K C 1.807 178.378 176.600 -0.048 0.000 1.045 130 K CA 1.150 57.413 56.287 -0.038 0.000 0.937 130 K CB -0.570 31.920 32.500 -0.016 0.000 0.757 130 K HN 0.651 nan 8.250 nan 0.000 0.474 131 K N 2.094 122.466 120.400 -0.047 0.000 1.972 131 K HA -0.185 4.136 4.320 0.000 0.000 0.227 131 K C 1.877 178.438 176.600 -0.064 0.000 1.046 131 K CA 1.839 58.099 56.287 -0.046 0.000 1.013 131 K CB -0.155 32.320 32.500 -0.041 0.000 0.741 131 K HN -0.031 nan 8.250 nan 0.000 0.446 132 E N 0.186 120.336 120.200 -0.084 0.000 2.150 132 E HA -0.123 4.227 4.350 0.000 0.000 0.193 132 E C 1.965 178.456 176.600 -0.181 0.000 0.985 132 E CA 1.076 57.409 56.400 -0.112 0.000 0.814 132 E CB -0.506 29.126 29.700 -0.114 0.000 0.752 132 E HN 0.464 nan 8.360 nan 0.000 0.466 133 A N 1.851 124.548 122.820 -0.205 0.000 1.849 133 A HA -0.221 4.099 4.320 0.000 0.000 0.217 133 A C 2.295 179.751 177.584 -0.214 0.000 1.202 133 A CA 1.918 53.767 52.037 -0.312 0.000 0.629 133 A CB -0.920 17.966 19.000 -0.189 0.000 0.834 133 A HN 0.295 nan 8.150 nan 0.000 0.447 134 L N -0.862 120.311 121.223 -0.083 0.000 2.042 134 L HA -0.171 4.169 4.340 0.000 0.000 0.210 134 L C 2.401 179.266 176.870 -0.008 0.000 1.076 134 L CA 2.193 57.027 54.840 -0.011 0.000 0.749 134 L CB -0.524 41.534 42.059 -0.002 0.000 0.893 134 L HN 0.398 nan 8.230 nan 0.000 0.432 135 M N -0.553 119.023 119.600 -0.039 0.000 2.082 135 M HA -0.268 4.212 4.480 0.000 0.000 0.258 135 M C 2.566 178.858 176.300 -0.013 0.000 1.069 135 M CA 2.027 57.311 55.300 -0.027 0.000 1.102 135 M CB -0.907 31.667 32.600 -0.042 0.000 1.336 135 M HN 0.372 nan 8.290 nan 0.000 0.404 136 R N -0.637 119.829 120.500 -0.056 0.000 2.148 136 R HA -0.085 4.255 4.340 0.000 0.000 0.223 136 R C 1.924 178.335 176.300 0.185 0.000 1.088 136 R CA 1.470 57.571 56.100 0.001 0.000 0.985 136 R CB 0.027 30.235 30.300 -0.153 0.000 0.880 136 R HN 0.327 nan 8.270 nan 0.000 0.451 137 T N 0.303 114.974 114.554 0.194 0.000 2.732 137 T HA -0.123 4.227 4.350 0.000 0.000 0.261 137 T C 1.641 176.430 174.700 0.148 0.000 1.040 137 T CA 1.409 63.693 62.100 0.306 0.000 1.145 137 T CB -0.225 68.800 68.868 0.263 0.000 0.866 137 T HN 0.200 nan 8.240 nan 0.000 0.427 138 R N 1.601 122.155 120.500 0.090 0.000 2.103 138 R HA -0.122 4.218 4.340 0.000 0.000 0.242 138 R C 2.231 178.561 176.300 0.050 0.000 1.142 138 R CA 2.120 58.254 56.100 0.057 0.000 0.960 138 R CB -0.587 29.736 30.300 0.038 0.000 0.858 138 R HN 0.579 nan 8.270 nan 0.000 0.439 139 E N -0.350 119.881 120.200 0.052 0.000 2.070 139 E HA -0.237 4.113 4.350 0.000 0.000 0.197 139 E C 1.792 178.411 176.600 0.032 0.000 1.004 139 E CA 1.774 58.196 56.400 0.037 0.000 0.805 139 E CB -0.176 29.546 29.700 0.037 0.000 0.744 139 E HN 0.348 nan 8.360 nan 0.000 0.451 140 L N 1.322 122.575 121.223 0.050 0.000 2.083 140 L HA -0.196 4.144 4.340 0.000 0.000 0.209 140 L C 2.197 179.070 176.870 0.004 0.000 1.083 140 L CA 1.744 56.597 54.840 0.021 0.000 0.752 140 L CB -0.467 41.602 42.059 0.016 0.000 0.899 140 L HN 0.187 nan 8.230 nan 0.000 0.433 141 E N -0.462 119.749 120.200 0.019 0.000 2.028 141 E HA -0.311 4.039 4.350 0.000 0.000 0.217 141 E C 2.146 178.750 176.600 0.006 0.000 1.039 141 E CA 1.460 57.869 56.400 0.015 0.000 0.882 141 E CB -0.351 29.368 29.700 0.032 0.000 0.794 141 E HN 0.179 nan 8.360 nan 0.000 0.488 142 K N 1.050 121.461 120.400 0.019 0.000 2.059 142 K HA -0.172 4.148 4.320 0.000 0.000 0.212 142 K C 2.283 178.878 176.600 -0.008 0.000 1.050 142 K CA 1.264 57.565 56.287 0.023 0.000 0.927 142 K CB -0.699 31.819 32.500 0.030 0.000 0.714 142 K HN 0.176 nan 8.250 nan 0.000 0.447 143 L N 0.574 121.786 121.223 -0.017 0.000 2.043 143 L HA -0.215 4.126 4.340 0.000 0.000 0.212 143 L C 2.242 179.073 176.870 -0.065 0.000 1.075 143 L CA 1.464 56.280 54.840 -0.040 0.000 0.752 143 L CB -0.330 41.709 42.059 -0.034 0.000 0.891 143 L HN 0.173 nan 8.230 nan 0.000 0.432 144 E N 0.027 120.190 120.200 -0.062 0.000 2.478 144 E HA -0.109 4.241 4.350 0.000 0.000 0.198 144 E C 1.392 177.914 176.600 -0.130 0.000 1.046 144 E CA 0.760 57.111 56.400 -0.082 0.000 0.870 144 E CB -0.003 29.661 29.700 -0.059 0.000 0.818 144 E HN 0.591 nan 8.360 nan 0.000 0.527 145 N N -1.481 117.130 118.700 -0.148 0.000 2.414 145 N HA -0.056 4.685 4.740 0.000 0.000 0.189 145 N C 1.565 176.951 175.510 -0.206 0.000 1.039 145 N CA 0.804 53.669 53.050 -0.307 0.000 0.889 145 N CB -0.028 38.327 38.487 -0.220 0.000 1.085 145 N HN 0.059 nan 8.380 nan 0.000 0.442 146 S N 0.536 116.193 115.700 -0.072 0.000 2.453 146 S HA 0.094 4.564 4.470 0.000 0.000 0.231 146 S C 1.454 175.980 174.600 -0.125 0.000 1.005 146 S CA 0.720 58.893 58.200 -0.044 0.000 0.949 146 S CB -0.082 63.105 63.200 -0.022 0.000 0.774 146 S HN 0.236 nan 8.310 nan 0.000 0.510 147 L N -0.266 120.874 121.223 -0.139 0.000 3.327 147 L HA 0.382 4.723 4.340 0.000 0.000 0.299 147 L C 2.261 179.032 176.870 -0.165 0.000 1.201 147 L CA 0.235 54.980 54.840 -0.159 0.000 1.059 147 L CB -0.194 41.784 42.059 -0.135 0.000 1.488 147 L HN 0.374 nan 8.230 nan 0.000 0.609 148 G N 0.796 109.494 108.800 -0.169 0.000 2.545 148 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 148 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 148 G C 1.361 176.122 174.900 -0.231 0.000 1.218 148 G CA 0.873 45.877 45.100 -0.160 0.000 0.787 148 G HN 0.424 nan 8.290 nan 0.000 0.571 149 G N -0.399 108.126 108.800 -0.459 0.000 3.135 149 G HA2 0.244 4.205 3.960 0.000 0.000 0.208 149 G HA3 0.244 4.205 3.960 0.000 0.000 0.208 149 G C 0.830 175.413 174.900 -0.528 0.000 1.212 149 G CA 0.357 44.909 45.100 -0.914 0.000 0.928 149 G HN 0.515 nan 8.290 nan 0.000 0.500 150 I N -1.377 119.046 120.570 -0.245 0.000 4.661 150 I HA 0.114 4.284 4.170 0.000 0.000 0.372 150 I C 2.175 178.256 176.117 -0.060 0.000 1.209 150 I CA 0.038 61.270 61.300 -0.112 0.000 1.313 150 I CB 0.071 37.978 38.000 -0.155 0.000 1.949 150 I HN 0.213 nan 8.210 nan 0.000 0.651 151 K N 0.099 120.461 120.400 -0.062 0.000 2.127 151 K HA -0.135 4.185 4.320 0.000 0.000 0.208 151 K C -0.160 176.448 176.600 0.013 0.000 1.047 151 K CA 1.420 57.685 56.287 -0.036 0.000 0.927 151 K CB -0.278 32.197 32.500 -0.042 0.000 0.716 151 K HN 0.246 nan 8.250 nan 0.000 0.450 152 D N 1.095 121.531 120.400 0.060 0.000 2.485 152 D HA 0.183 4.823 4.640 0.000 0.000 0.229 152 D C -0.514 175.871 176.300 0.140 0.000 1.101 152 D CA 0.073 54.139 54.000 0.109 0.000 0.906 152 D CB 1.147 42.025 40.800 0.130 0.000 1.019 152 D HN 0.231 nan 8.370 nan 0.000 0.516 153 M N 1.495 121.102 119.600 0.011 0.000 5.635 153 M HA 0.108 4.588 4.480 0.000 0.000 0.661 153 M C -0.555 175.692 176.300 -0.090 0.000 2.438 153 M CA -0.275 54.883 55.300 -0.236 0.000 0.262 153 M CB 0.612 32.709 32.600 -0.837 0.000 1.810 153 M HN 0.276 nan 8.290 nan 0.000 0.707 154 G N 1.683 110.522 108.800 0.065 0.000 2.401 154 G HA2 0.412 4.372 3.960 0.000 0.000 0.288 154 G HA3 0.412 4.372 3.960 0.000 0.000 0.288 154 G C 0.476 175.269 174.900 -0.178 0.000 0.917 154 G CA 1.047 46.257 45.100 0.184 0.000 1.610 154 G HN 1.033 nan 8.290 nan 0.000 0.439 155 G N 1.070 109.374 108.800 -0.827 0.000 2.592 155 G HA2 0.192 4.153 3.960 0.000 0.000 0.685 155 G HA3 0.192 4.153 3.960 0.000 0.000 0.685 155 G C -0.387 173.961 174.900 -0.920 0.000 1.278 155 G CA -1.102 43.369 45.100 -1.048 0.000 0.822 155 G HN 0.766 nan 8.290 nan 0.000 0.652 156 L N 2.850 123.572 121.223 -0.835 0.000 2.529 156 L HA 0.282 4.622 4.340 0.000 0.000 0.287 156 L C -0.838 175.837 176.870 -0.324 0.000 1.241 156 L CA -0.204 54.327 54.840 -0.515 0.000 0.857 156 L CB -0.340 41.531 42.059 -0.313 0.000 1.113 156 L HN 0.541 nan 8.230 nan 0.000 0.504 157 P HA 0.075 nan 4.420 nan 0.000 0.272 157 P C -0.450 176.837 177.300 -0.022 0.000 1.230 157 P CA -0.400 62.639 63.100 -0.103 0.000 0.788 157 P CB 0.783 32.473 31.700 -0.016 0.000 0.949 158 D N 0.092 120.511 120.400 0.031 0.000 2.264 158 D HA 0.097 4.738 4.640 0.000 0.000 0.208 158 D C 0.982 177.319 176.300 0.063 0.000 0.966 158 D CA 1.390 55.412 54.000 0.036 0.000 0.864 158 D CB -0.022 40.805 40.800 0.045 0.000 0.933 158 D HN 0.560 nan 8.370 nan 0.000 0.499 159 A N -0.725 122.148 122.820 0.088 0.000 2.483 159 A HA 0.694 5.014 4.320 0.000 0.000 0.306 159 A C -1.883 175.787 177.584 0.144 0.000 1.137 159 A CA -0.832 51.285 52.037 0.133 0.000 0.626 159 A CB 0.647 19.736 19.000 0.149 0.000 1.352 159 A HN 0.186 nan 8.150 nan 0.000 0.508 160 L N -3.115 118.218 121.223 0.184 0.000 2.591 160 L HA 0.851 5.191 4.340 0.000 0.000 0.257 160 L C -1.678 175.292 176.870 0.165 0.000 0.935 160 L CA -0.532 54.404 54.840 0.159 0.000 0.873 160 L CB 1.927 44.081 42.059 0.159 0.000 1.397 160 L HN 0.954 nan 8.230 nan 0.000 0.414 161 F N 4.057 123.906 119.950 -0.168 0.000 2.443 161 F HA 0.603 5.130 4.527 0.000 0.000 0.369 161 F C -0.550 175.180 175.800 -0.117 0.000 1.090 161 F CA -0.725 57.129 58.000 -0.242 0.000 1.129 161 F CB 1.469 40.037 39.000 -0.720 0.000 1.367 161 F HN 0.510 nan 8.300 nan 0.000 0.465 162 V N 7.629 127.363 119.914 -0.300 0.000 2.546 162 V HA 0.220 4.341 4.120 0.000 0.000 0.284 162 V C 0.944 176.840 176.094 -0.330 0.000 1.050 162 V CA -0.180 62.007 62.300 -0.189 0.000 0.981 162 V CB 1.113 32.854 31.823 -0.137 0.000 0.990 162 V HN 0.863 nan 8.190 nan 0.000 0.474 163 I N 4.465 124.974 120.570 -0.102 0.000 2.034 163 I HA -0.009 4.161 4.170 0.000 0.000 0.228 163 I C 0.944 177.014 176.117 -0.077 0.000 1.041 163 I CA 1.650 62.917 61.300 -0.056 0.000 1.321 163 I CB -0.151 37.894 38.000 0.075 0.000 1.062 163 I HN 0.959 nan 8.210 nan 0.000 0.389 164 D N -0.636 119.761 120.400 -0.005 0.000 2.198 164 D HA 0.494 5.134 4.640 0.000 0.000 0.245 164 D C 0.569 176.871 176.300 0.004 0.000 1.079 164 D CA 0.316 54.322 54.000 0.009 0.000 0.854 164 D CB 1.580 42.414 40.800 0.057 0.000 1.148 164 D HN 0.427 nan 8.370 nan 0.000 0.456 165 A N 3.579 126.390 122.820 -0.015 0.000 2.239 165 A HA -0.070 4.250 4.320 0.000 0.000 0.209 165 A C 1.507 179.101 177.584 0.017 0.000 1.171 165 A CA 0.744 52.768 52.037 -0.023 0.000 0.768 165 A CB -0.126 18.854 19.000 -0.034 0.000 0.790 165 A HN 0.684 nan 8.150 nan 0.000 0.478 166 D N -1.556 118.876 120.400 0.053 0.000 2.454 166 D HA -0.066 4.574 4.640 0.000 0.000 0.247 166 D C 1.496 177.868 176.300 0.121 0.000 1.143 166 D CA 0.720 54.760 54.000 0.066 0.000 0.972 166 D CB -0.093 40.748 40.800 0.068 0.000 1.070 166 D HN 0.496 nan 8.370 nan 0.000 0.433 167 H N 0.899 120.002 119.070 0.055 0.000 2.496 167 H HA -0.093 4.463 4.556 0.000 0.000 0.296 167 H C 0.525 175.958 175.328 0.175 0.000 1.107 167 H CA 1.334 57.443 56.048 0.101 0.000 1.263 167 H CB 0.299 30.108 29.762 0.078 0.000 1.369 167 H HN 0.014 nan 8.280 nan 0.000 0.541 168 E N -0.680 119.582 120.200 0.104 0.000 2.423 168 E HA 0.008 4.358 4.350 0.000 0.000 0.198 168 E C 1.279 177.800 176.600 -0.131 0.000 1.038 168 E CA 0.284 56.647 56.400 -0.062 0.000 1.011 168 E CB -0.561 29.087 29.700 -0.087 0.000 1.118 168 E HN 0.862 nan 8.360 nan 0.000 0.451 169 H N -0.543 118.434 119.070 -0.155 0.000 2.321 169 H HA -0.145 4.411 4.556 0.000 0.000 0.295 169 H C 1.666 176.881 175.328 -0.189 0.000 1.102 169 H CA 1.340 57.303 56.048 -0.142 0.000 1.266 169 H CB -0.043 29.662 29.762 -0.094 0.000 1.363 169 H HN 0.040 nan 8.280 nan 0.000 0.492 170 I N 1.629 121.669 120.570 -0.883 0.000 2.127 170 I HA -0.246 3.925 4.170 0.000 0.000 0.241 170 I C 2.947 178.692 176.117 -0.621 0.000 1.075 170 I CA 1.308 62.222 61.300 -0.644 0.000 1.334 170 I CB -1.677 35.995 38.000 -0.545 0.000 1.040 170 I HN 0.568 nan 8.210 nan 0.000 0.405 171 A N 1.536 123.786 122.820 -0.950 0.000 1.859 171 A HA -0.229 4.091 4.320 0.000 0.000 0.217 171 A C 2.363 179.456 177.584 -0.818 0.000 1.198 171 A CA 2.103 53.160 52.037 -1.632 0.000 0.629 171 A CB -1.037 16.911 19.000 -1.753 0.000 0.830 171 A HN 0.417 nan 8.150 nan 0.000 0.446 172 I N -0.463 119.813 120.570 -0.489 0.000 2.163 172 I HA -0.296 3.874 4.170 0.000 0.000 0.243 172 I C 2.539 178.534 176.117 -0.204 0.000 1.085 172 I CA 1.803 62.942 61.300 -0.269 0.000 1.347 172 I CB -0.425 37.468 38.000 -0.179 0.000 1.044 172 I HN 0.282 nan 8.210 nan 0.000 0.408 173 K N 1.422 121.700 120.400 -0.204 0.000 2.127 173 K HA -0.255 4.065 4.320 0.000 0.000 0.208 173 K C 1.841 178.379 176.600 -0.102 0.000 1.047 173 K CA 1.943 58.153 56.287 -0.129 0.000 0.927 173 K CB -0.117 32.310 32.500 -0.122 0.000 0.716 173 K HN 0.473 nan 8.250 nan 0.000 0.450 174 E N -0.426 119.693 120.200 -0.134 0.000 2.051 174 E HA -0.082 4.268 4.350 0.000 0.000 0.189 174 E C 2.022 178.608 176.600 -0.023 0.000 0.979 174 E CA 0.775 57.150 56.400 -0.042 0.000 0.803 174 E CB -0.142 29.577 29.700 0.031 0.000 0.761 174 E HN 0.380 nan 8.360 nan 0.000 0.451 175 A N 2.609 125.393 122.820 -0.060 0.000 1.870 175 A HA -0.332 3.988 4.320 0.000 0.000 0.219 175 A C 1.848 179.423 177.584 -0.016 0.000 1.224 175 A CA 2.562 54.586 52.037 -0.022 0.000 0.650 175 A CB -1.254 17.719 19.000 -0.046 0.000 0.836 175 A HN 0.412 nan 8.150 nan 0.000 0.454 176 N N 0.464 119.143 118.700 -0.033 0.000 2.443 176 N HA -0.169 4.571 4.740 0.000 0.000 0.184 176 N C 1.263 176.765 175.510 -0.013 0.000 1.037 176 N CA 1.342 54.378 53.050 -0.023 0.000 0.896 176 N CB -0.664 37.803 38.487 -0.033 0.000 0.959 176 N HN 0.676 nan 8.380 nan 0.000 0.442 177 N N 1.033 119.726 118.700 -0.012 0.000 2.270 177 N HA -0.038 4.702 4.740 0.000 0.000 0.181 177 N C 0.846 176.360 175.510 0.007 0.000 1.016 177 N CA 0.582 53.631 53.050 -0.002 0.000 0.870 177 N CB -0.002 38.486 38.487 0.002 0.000 0.979 177 N HN 0.331 nan 8.380 nan 0.000 0.431 178 L N 0.204 121.432 121.223 0.010 0.000 2.629 178 L HA 0.272 4.612 4.340 0.000 0.000 0.230 178 L C 0.981 177.855 176.870 0.006 0.000 1.151 178 L CA 0.208 55.054 54.840 0.011 0.000 0.924 178 L CB -0.158 41.909 42.059 0.014 0.000 1.137 178 L HN 0.191 nan 8.230 nan 0.000 0.457 179 G N 1.118 109.922 108.800 0.006 0.000 2.273 179 G HA2 -0.246 3.714 3.960 0.000 0.000 0.280 179 G HA3 -0.246 3.714 3.960 0.000 0.000 0.280 179 G C 0.020 174.929 174.900 0.015 0.000 1.047 179 G CA -0.179 44.926 45.100 0.009 0.000 0.869 179 G HN 0.182 nan 8.290 nan 0.000 0.502 180 I N 0.434 121.014 120.570 0.015 0.000 2.312 180 I HA 0.302 4.472 4.170 0.000 0.000 0.290 180 I C -1.899 174.238 176.117 0.032 0.000 1.008 180 I CA -3.447 57.871 61.300 0.029 0.000 1.226 180 I CB 0.956 38.974 38.000 0.031 0.000 1.371 180 I HN -0.156 nan 8.210 nan 0.000 0.468 181 P HA 0.022 nan 4.420 nan 0.000 0.263 181 P C -0.493 176.790 177.300 -0.029 0.000 1.175 181 P CA 0.217 63.323 63.100 0.010 0.000 0.761 181 P CB 0.551 32.294 31.700 0.072 0.000 0.794 182 V N 4.967 124.782 119.914 -0.165 0.000 2.459 182 V HA 0.444 4.565 4.120 0.000 0.000 0.295 182 V C -0.355 175.546 176.094 -0.322 0.000 1.029 182 V CA -0.278 61.947 62.300 -0.126 0.000 0.874 182 V CB 0.944 32.716 31.823 -0.085 0.000 0.985 182 V HN 0.313 nan 8.190 nan 0.000 0.438 183 F N 3.123 123.043 119.950 -0.050 0.000 2.460 183 F HA 0.844 5.371 4.527 0.000 0.000 0.341 183 F C 0.313 175.896 175.800 -0.363 0.000 1.130 183 F CA -0.380 57.588 58.000 -0.053 0.000 0.962 183 F CB 1.931 40.983 39.000 0.086 0.000 1.171 183 F HN 0.625 nan 8.300 nan 0.000 0.436 184 A N 3.257 125.978 122.820 -0.165 0.000 2.587 184 A HA 0.809 5.129 4.320 0.000 0.000 0.293 184 A C -1.210 176.271 177.584 -0.170 0.000 1.087 184 A CA -0.709 51.124 52.037 -0.339 0.000 0.692 184 A CB 1.234 20.102 19.000 -0.219 0.000 1.291 184 A HN 0.643 nan 8.150 nan 0.000 0.407 185 I N 2.305 122.773 120.570 -0.170 0.000 2.291 185 I HA 0.371 4.541 4.170 0.000 0.000 0.292 185 I C 0.078 176.172 176.117 -0.039 0.000 1.064 185 I CA -0.535 60.739 61.300 -0.044 0.000 1.269 185 I CB 0.900 38.900 38.000 -0.000 0.000 1.418 185 I HN 0.509 nan 8.210 nan 0.000 0.485 186 V N 3.366 123.255 119.914 -0.042 0.000 2.732 186 V HA 0.786 4.906 4.120 0.000 0.000 0.310 186 V C -0.781 175.324 176.094 0.019 0.000 1.053 186 V CA -0.474 61.813 62.300 -0.021 0.000 0.957 186 V CB 2.012 33.804 31.823 -0.052 0.000 1.018 186 V HN 0.800 nan 8.190 nan 0.000 0.452 187 D N 0.912 121.360 120.400 0.080 0.000 2.812 187 D HA 0.279 4.919 4.640 0.000 0.000 0.210 187 D C 0.402 176.821 176.300 0.197 0.000 1.260 187 D CA 0.390 54.480 54.000 0.150 0.000 0.817 187 D CB 1.270 42.163 40.800 0.156 0.000 1.694 187 D HN 1.312 nan 8.370 nan 0.000 0.530 188 T N 2.229 116.944 114.554 0.269 0.000 12.844 188 T HA -0.474 3.876 4.350 0.000 0.000 0.417 188 T C 1.412 176.236 174.700 0.206 0.000 1.443 188 T CA 2.358 64.645 62.100 0.311 0.000 2.363 188 T CB -2.184 66.877 68.868 0.323 0.000 2.817 188 T HN 0.712 nan 8.240 nan 0.000 0.709 189 N N 3.341 122.151 118.700 0.183 0.000 2.430 189 N HA 0.011 4.751 4.740 0.000 0.000 0.186 189 N C 0.628 176.185 175.510 0.078 0.000 1.032 189 N CA 1.252 54.380 53.050 0.130 0.000 0.893 189 N CB -0.750 37.835 38.487 0.163 0.000 0.957 189 N HN 0.749 nan 8.380 nan 0.000 0.442 190 S N 0.485 116.238 115.700 0.089 0.000 2.603 190 S HA 0.041 4.511 4.470 0.000 0.000 0.268 190 S C -0.283 174.339 174.600 0.037 0.000 1.317 190 S CA -0.564 57.670 58.200 0.056 0.000 1.012 190 S CB 1.012 64.245 63.200 0.054 0.000 0.926 190 S HN 0.321 nan 8.310 nan 0.000 0.539 191 D N 1.857 122.266 120.400 0.015 0.000 2.427 191 D HA 0.223 4.863 4.640 0.000 0.000 0.226 191 D C -1.623 174.683 176.300 0.009 0.000 1.076 191 D CA -1.970 52.033 54.000 0.006 0.000 0.849 191 D CB 1.497 42.290 40.800 -0.012 0.000 1.052 191 D HN 0.196 nan 8.370 nan 0.000 0.515 192 P HA -0.045 nan 4.420 nan 0.000 0.222 192 P C 0.561 177.870 177.300 0.014 0.000 1.153 192 P CA 0.424 63.541 63.100 0.029 0.000 0.798 192 P CB 0.608 32.377 31.700 0.115 0.000 0.796 193 D N 0.215 120.623 120.400 0.014 0.000 2.280 193 D HA -0.124 4.516 4.640 0.000 0.000 0.206 193 D C 2.084 178.374 176.300 -0.017 0.000 0.988 193 D CA 1.615 55.614 54.000 -0.001 0.000 0.886 193 D CB -0.742 40.053 40.800 -0.008 0.000 0.914 193 D HN 0.271 nan 8.370 nan 0.000 0.473 194 G N 0.100 108.886 108.800 -0.023 0.000 2.624 194 G HA2 -0.022 3.938 3.960 0.000 0.000 0.216 194 G HA3 -0.022 3.938 3.960 0.000 0.000 0.216 194 G C 0.386 175.257 174.900 -0.047 0.000 1.274 194 G CA -0.005 45.073 45.100 -0.037 0.000 0.856 194 G HN 0.165 nan 8.290 nan 0.000 0.555 195 V N 2.605 122.486 119.914 -0.055 0.000 2.814 195 V HA 0.019 4.139 4.120 0.000 0.000 0.307 195 V C 1.011 177.066 176.094 -0.066 0.000 1.089 195 V CA 1.215 63.475 62.300 -0.066 0.000 1.212 195 V CB 0.945 32.727 31.823 -0.068 0.000 0.912 195 V HN 0.728 nan 8.190 nan 0.000 0.497 196 D N 1.480 121.837 120.400 -0.071 0.000 2.354 196 D HA 0.074 4.714 4.640 0.000 0.000 0.209 196 D C 0.033 176.182 176.300 -0.251 0.000 1.015 196 D CA 0.359 54.290 54.000 -0.115 0.000 0.867 196 D CB -0.008 40.752 40.800 -0.067 0.000 0.933 196 D HN 0.450 nan 8.370 nan 0.000 0.520 197 F N 1.328 121.120 119.950 -0.264 0.000 2.451 197 F HA 0.288 4.815 4.527 0.000 0.000 0.367 197 F C -0.243 175.503 175.800 -0.090 0.000 1.100 197 F CA -1.242 56.643 58.000 -0.191 0.000 1.171 197 F CB 1.367 40.150 39.000 -0.363 0.000 1.405 197 F HN -0.288 nan 8.300 nan 0.000 0.482 198 V N 4.854 124.747 119.914 -0.036 0.000 2.540 198 V HA -0.032 4.088 4.120 0.000 0.000 0.297 198 V C 0.543 176.595 176.094 -0.071 0.000 1.024 198 V CA 0.508 62.727 62.300 -0.135 0.000 1.105 198 V CB 0.278 31.890 31.823 -0.351 0.000 0.938 198 V HN 0.475 nan 8.190 nan 0.000 0.482 199 I N 7.089 127.631 120.570 -0.047 0.000 2.905 199 I HA 0.249 4.419 4.170 0.000 0.000 0.297 199 I C -2.160 173.936 176.117 -0.035 0.000 1.358 199 I CA -1.584 59.754 61.300 0.063 0.000 0.975 199 I CB 1.378 39.503 38.000 0.209 0.000 1.857 199 I HN 0.452 nan 8.210 nan 0.000 0.612 200 P HA 0.043 nan 4.420 nan 0.000 0.250 200 P C 0.147 177.474 177.300 0.046 0.000 1.198 200 P CA 0.795 63.821 63.100 -0.124 0.000 1.118 200 P CB 0.364 31.925 31.700 -0.232 0.000 1.208 201 G N 2.511 111.360 108.800 0.083 0.000 2.695 201 G HA2 0.226 4.187 3.960 0.000 0.000 0.290 201 G HA3 0.226 4.187 3.960 0.000 0.000 0.290 201 G C -1.123 173.862 174.900 0.142 0.000 1.410 201 G CA -1.031 44.172 45.100 0.173 0.000 0.844 201 G HN 0.415 nan 8.290 nan 0.000 0.478 202 N N 0.262 119.117 118.700 0.258 0.000 2.359 202 N HA -0.023 4.717 4.740 0.000 0.000 0.261 202 N C 1.089 176.525 175.510 -0.123 0.000 1.267 202 N CA 0.337 53.381 53.050 -0.010 0.000 0.864 202 N CB 0.627 39.045 38.487 -0.115 0.000 1.063 202 N HN 0.564 nan 8.380 nan 0.000 0.474 203 D N 1.610 121.917 120.400 -0.156 0.000 2.349 203 D HA -0.036 4.604 4.640 0.000 0.000 0.224 203 D C -0.130 176.092 176.300 -0.130 0.000 1.029 203 D CA 0.376 54.330 54.000 -0.077 0.000 0.879 203 D CB 0.249 41.067 40.800 0.031 0.000 0.906 203 D HN 0.545 nan 8.370 nan 0.000 0.528 204 D N -0.310 119.893 120.400 -0.328 0.000 3.603 204 D HA 0.494 5.134 4.640 0.000 0.000 0.280 204 D C -1.227 174.944 176.300 -0.214 0.000 1.435 204 D CA 0.919 54.789 54.000 -0.217 0.000 1.005 204 D CB 0.601 41.346 40.800 -0.092 0.000 1.321 204 D HN 0.083 nan 8.370 nan 0.000 0.639 205 A N 0.413 123.157 122.820 -0.127 0.000 1.641 205 A HA -0.134 4.186 4.320 0.000 0.000 0.211 205 A C 1.363 178.923 177.584 -0.040 0.000 1.300 205 A CA 0.488 52.482 52.037 -0.072 0.000 0.653 205 A CB -1.601 17.317 19.000 -0.136 0.000 1.164 205 A HN 0.510 nan 8.150 nan 0.000 0.206 206 I N 1.343 121.908 120.570 -0.009 0.000 2.182 206 I HA -0.325 3.845 4.170 0.000 0.000 0.248 206 I C 2.389 178.504 176.117 -0.004 0.000 1.073 206 I CA 2.705 64.004 61.300 -0.001 0.000 1.335 206 I CB -1.006 36.999 38.000 0.008 0.000 1.031 206 I HN 0.877 nan 8.210 nan 0.000 0.420 207 R N 0.814 121.313 120.500 -0.002 0.000 2.062 207 R HA -0.001 4.340 4.340 0.000 0.000 0.229 207 R C 2.460 178.755 176.300 -0.008 0.000 1.128 207 R CA 1.561 57.663 56.100 0.003 0.000 0.960 207 R CB -0.533 29.777 30.300 0.017 0.000 0.855 207 R HN 0.351 nan 8.270 nan 0.000 0.432 208 A N 0.285 123.091 122.820 -0.024 0.000 1.892 208 A HA -0.197 4.123 4.320 0.000 0.000 0.218 208 A C 2.256 179.811 177.584 -0.048 0.000 1.188 208 A CA 2.259 54.262 52.037 -0.056 0.000 0.631 208 A CB -1.211 17.744 19.000 -0.075 0.000 0.822 208 A HN 0.292 nan 8.150 nan 0.000 0.447 209 V N -1.299 118.602 119.914 -0.023 0.000 2.255 209 V HA -0.246 3.875 4.120 0.000 0.000 0.247 209 V C 2.530 178.649 176.094 0.041 0.000 1.051 209 V CA 2.786 65.100 62.300 0.023 0.000 1.018 209 V CB -2.368 29.471 31.823 0.026 0.000 0.641 209 V HN 0.681 nan 8.190 nan 0.000 0.445 210 T N -1.422 113.140 114.554 0.015 0.000 2.833 210 T HA -0.126 4.224 4.350 0.000 0.000 0.269 210 T C 2.020 176.717 174.700 -0.006 0.000 1.054 210 T CA 1.501 63.602 62.100 0.002 0.000 1.135 210 T CB -0.528 68.334 68.868 -0.010 0.000 0.869 210 T HN 0.284 nan 8.240 nan 0.000 0.466 211 L N -0.044 121.178 121.223 -0.002 0.000 1.956 211 L HA -0.098 4.242 4.340 0.000 0.000 0.216 211 L C 2.407 179.285 176.870 0.013 0.000 1.073 211 L CA 2.156 56.994 54.840 -0.003 0.000 0.762 211 L CB -1.211 40.837 42.059 -0.018 0.000 0.889 211 L HN 0.301 nan 8.230 nan 0.000 0.433 212 Y N -0.569 119.630 120.300 -0.167 0.000 2.475 212 Y HA -0.067 4.483 4.550 0.000 0.000 0.289 212 Y C 2.458 178.260 175.900 -0.163 0.000 1.121 212 Y CA 0.416 58.376 58.100 -0.232 0.000 1.257 212 Y CB -0.031 38.263 38.460 -0.277 0.000 1.026 212 Y HN 0.099 nan 8.280 nan 0.000 0.555 213 L N -1.024 120.194 121.223 -0.009 0.000 1.955 213 L HA -0.229 4.111 4.340 0.000 0.000 0.213 213 L C 2.466 179.254 176.870 -0.136 0.000 1.072 213 L CA 1.965 56.798 54.840 -0.012 0.000 0.755 213 L CB -1.011 41.089 42.059 0.068 0.000 0.888 213 L HN 0.348 nan 8.230 nan 0.000 0.432 214 G N -1.491 107.235 108.800 -0.123 0.000 2.408 214 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 214 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 214 G C 1.667 176.438 174.900 -0.215 0.000 1.150 214 G CA 0.748 45.758 45.100 -0.149 0.000 0.776 214 G HN 0.573 nan 8.290 nan 0.000 0.542 215 A N 0.741 123.406 122.820 -0.258 0.000 1.884 215 A HA -0.119 4.202 4.320 0.000 0.000 0.219 215 A C 2.758 180.066 177.584 -0.459 0.000 1.197 215 A CA 3.227 55.069 52.037 -0.323 0.000 0.637 215 A CB -1.050 17.743 19.000 -0.345 0.000 0.827 215 A HN 1.019 nan 8.150 nan 0.000 0.450 216 V N -2.676 116.813 119.914 -0.708 0.000 2.453 216 V HA 0.058 4.178 4.120 0.000 0.000 0.247 216 V C 2.521 178.364 176.094 -0.417 0.000 1.048 216 V CA 1.699 63.547 62.300 -0.754 0.000 1.049 216 V CB -1.462 29.569 31.823 -1.320 0.000 0.672 216 V HN 0.596 nan 8.190 nan 0.000 0.457 217 A N 1.066 123.734 122.820 -0.253 0.000 1.883 217 A HA -0.020 4.300 4.320 0.000 0.000 0.217 217 A C 2.547 180.039 177.584 -0.153 0.000 1.186 217 A CA 2.861 54.831 52.037 -0.113 0.000 0.624 217 A CB -1.268 17.638 19.000 -0.157 0.000 0.822 217 A HN 0.994 nan 8.150 nan 0.000 0.444 218 A N -0.166 122.551 122.820 -0.171 0.000 1.841 218 A HA -0.163 4.157 4.320 0.000 0.000 0.216 218 A C 2.493 179.994 177.584 -0.137 0.000 1.199 218 A CA 3.195 55.148 52.037 -0.141 0.000 0.621 218 A CB -1.768 17.156 19.000 -0.128 0.000 0.835 218 A HN 0.913 nan 8.150 nan 0.000 0.445 219 T N -2.089 112.367 114.554 -0.163 0.000 2.760 219 T HA -0.178 4.172 4.350 0.000 0.000 0.269 219 T C 1.653 176.264 174.700 -0.147 0.000 1.047 219 T CA 1.833 63.844 62.100 -0.149 0.000 1.139 219 T CB -0.903 67.858 68.868 -0.178 0.000 0.855 219 T HN 0.090 nan 8.240 nan 0.000 0.471 220 V N 2.934 122.747 119.914 -0.169 0.000 2.323 220 V HA -0.114 4.007 4.120 0.000 0.000 0.244 220 V C 2.981 179.011 176.094 -0.106 0.000 1.041 220 V CA 2.004 64.219 62.300 -0.143 0.000 1.025 220 V CB -0.670 31.080 31.823 -0.122 0.000 0.656 220 V HN 0.661 nan 8.190 nan 0.000 0.451 221 R N 0.338 120.775 120.500 -0.106 0.000 2.092 221 R HA -0.103 4.237 4.340 0.000 0.000 0.231 221 R C 1.910 178.160 176.300 -0.083 0.000 1.119 221 R CA 1.475 57.516 56.100 -0.098 0.000 0.970 221 R CB -0.491 29.743 30.300 -0.109 0.000 0.864 221 R HN 0.360 nan 8.270 nan 0.000 0.440 222 E N 1.183 121.333 120.200 -0.083 0.000 2.072 222 E HA -0.078 4.272 4.350 0.000 0.000 0.191 222 E C 2.187 178.752 176.600 -0.059 0.000 0.985 222 E CA 1.473 57.833 56.400 -0.067 0.000 0.801 222 E CB -0.574 29.086 29.700 -0.066 0.000 0.750 222 E HN 0.634 nan 8.360 nan 0.000 0.452 223 G N 1.667 110.427 108.800 -0.067 0.000 2.537 223 G HA2 -0.253 3.707 3.960 0.000 0.000 0.220 223 G HA3 -0.253 3.707 3.960 0.000 0.000 0.220 223 G C 1.161 176.033 174.900 -0.047 0.000 1.111 223 G CA 0.062 45.127 45.100 -0.057 0.000 0.748 223 G HN 0.115 nan 8.290 nan 0.000 0.564 224 R N 0.837 121.307 120.500 -0.050 0.000 3.192 224 R HA 0.299 4.639 4.340 0.000 0.000 0.264 224 R C 0.511 176.790 176.300 -0.035 0.000 1.464 224 R CA 0.244 56.319 56.100 -0.042 0.000 1.309 224 R CB -0.559 29.712 30.300 -0.049 0.000 1.283 224 R HN 0.218 nan 8.270 nan 0.000 0.584 225 S N 0.000 115.681 115.700 -0.031 0.000 2.498 225 S HA 0.000 4.470 4.470 0.000 0.000 0.327 225 S CA 0.000 58.185 58.200 -0.026 0.000 1.107 225 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517