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 1bxk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRKILITGGA GFIGSALVRY IINETSDAVV VVDKLTYAGN LMSLAPVAQS DATA SEQUENCE ERFAFEKVDI CDRAELARVF TEHQPDCVMH LAAESHVDRS IDGPAAFIET DATA SEQUENCE NIVGTYTLLE AARAYWNALT EDKKSAFRFH HISTDEVYGD LHSTDDFFTE DATA SEQUENCE TTPYAPSSPY SASKASSDHL VRAWLRTYGL PTLITNCSNN YGPYHFPEKL DATA SEQUENCE IPLMILNALA GKSLPVYGNG QQIRDWLYVE DHARALYCVA TTGKVGETYN DATA SEQUENCE IGGHNERKNL DVVETICELL EELAPNKPHG VAHYRDLITF XXXXXXXXXR DATA SEQUENCE YAIDASKIAR ELGCVPQETF ESGMRKTVQW YLANESWWKQ VQDGSYQGER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.334 176.300 0.057 0.000 1.140 1 M CA 0.000 55.329 55.300 0.048 0.000 0.988 1 M CB 0.000 32.623 32.600 0.039 0.000 1.302 2 R N 1.922 122.459 120.500 0.062 0.000 2.490 2 R HA 0.518 4.844 4.340 -0.024 0.000 0.278 2 R C -0.786 175.547 176.300 0.055 0.000 1.069 2 R CA -0.553 55.585 56.100 0.063 0.000 1.080 2 R CB 1.273 31.610 30.300 0.061 0.000 1.030 2 R HN 0.689 nan 8.270 nan 0.000 0.491 3 K N 4.240 124.671 120.400 0.053 0.000 2.389 3 K HA 0.303 4.609 4.320 -0.024 0.000 0.261 3 K C -0.983 175.615 176.600 -0.003 0.000 1.014 3 K CA -0.348 55.955 56.287 0.027 0.000 0.920 3 K CB 0.650 33.177 32.500 0.046 0.000 1.149 3 K HN 0.468 nan 8.250 nan 0.000 0.444 4 I N 5.426 125.974 120.570 -0.037 0.000 2.336 4 I HA 0.254 4.409 4.170 -0.024 0.000 0.292 4 I C -0.259 175.766 176.117 -0.154 0.000 0.991 4 I CA -0.948 60.305 61.300 -0.078 0.000 1.227 4 I CB 1.429 39.406 38.000 -0.037 0.000 1.366 4 I HN 0.460 nan 8.210 nan 0.000 0.466 5 L N 7.891 128.993 121.223 -0.202 0.000 2.257 5 L HA 0.548 4.873 4.340 -0.024 0.000 0.290 5 L C -0.797 175.914 176.870 -0.265 0.000 1.044 5 L CA -0.280 54.385 54.840 -0.293 0.000 0.810 5 L CB 0.523 42.346 42.059 -0.392 0.000 1.193 5 L HN 0.528 nan 8.230 nan 0.000 0.425 6 I N 4.541 124.958 120.570 -0.256 0.000 2.355 6 I HA 0.271 4.427 4.170 -0.024 0.000 0.288 6 I C 0.379 176.370 176.117 -0.211 0.000 0.999 6 I CA -0.481 60.688 61.300 -0.218 0.000 1.163 6 I CB 1.943 39.836 38.000 -0.178 0.000 1.316 6 I HN 0.575 nan 8.210 nan 0.000 0.454 7 T N 1.585 116.038 114.554 -0.169 0.000 2.909 7 T HA 0.503 4.838 4.350 -0.024 0.000 0.289 7 T C 1.065 175.684 174.700 -0.135 0.000 1.005 7 T CA 0.138 62.165 62.100 -0.121 0.000 1.084 7 T CB 1.568 70.456 68.868 0.032 0.000 0.975 7 T HN 1.053 nan 8.240 nan 0.000 0.509 8 G N 1.309 110.041 108.800 -0.113 0.000 2.179 8 G HA2 -0.200 3.746 3.960 -0.024 0.000 0.257 8 G HA3 -0.200 3.746 3.960 -0.024 0.000 0.257 8 G C 1.036 175.887 174.900 -0.081 0.000 1.010 8 G CA 0.277 45.316 45.100 -0.101 0.000 0.736 8 G HN 1.477 nan 8.290 nan 0.000 0.513 9 G N -0.261 108.499 108.800 -0.066 0.000 2.498 9 G HA2 0.252 4.198 3.960 -0.024 0.000 0.219 9 G HA3 0.252 4.198 3.960 -0.024 0.000 0.219 9 G C 1.460 176.393 174.900 0.056 0.000 1.119 9 G CA 1.692 46.775 45.100 -0.028 0.000 0.766 9 G HN 1.641 nan 8.290 nan 0.000 0.552 10 A N -0.082 122.805 122.820 0.111 0.000 2.387 10 A HA 0.632 4.938 4.320 -0.024 0.000 0.234 10 A C 1.397 179.050 177.584 0.116 0.000 1.253 10 A CA 0.592 52.725 52.037 0.161 0.000 0.894 10 A CB 0.032 19.188 19.000 0.260 0.000 0.963 10 A HN 0.465 nan 8.150 nan 0.000 0.508 11 G N -1.762 107.061 108.800 0.039 0.000 2.525 11 G HA2 0.368 4.313 3.960 -0.024 0.000 0.287 11 G HA3 0.368 4.313 3.960 -0.024 0.000 0.287 11 G C 0.619 175.572 174.900 0.088 0.000 1.350 11 G CA -0.135 44.977 45.100 0.019 0.000 1.039 11 G HN 0.155 nan 8.290 nan 0.000 0.513 12 F N -0.042 119.867 119.950 -0.069 0.000 2.031 12 F HA -0.041 4.471 4.527 -0.026 0.000 0.295 12 F C 2.453 178.173 175.800 -0.134 0.000 1.133 12 F CA 1.517 59.491 58.000 -0.044 0.000 1.188 12 F CB -0.504 38.503 39.000 0.012 0.000 0.974 12 F HN 0.214 nan 8.300 nan 0.000 0.473 13 I N 0.392 120.705 120.570 -0.428 0.000 2.252 13 I HA -0.173 3.982 4.170 -0.024 0.000 0.245 13 I C 2.781 178.657 176.117 -0.401 0.000 1.102 13 I CA 1.325 62.272 61.300 -0.587 0.000 1.385 13 I CB -1.457 36.284 38.000 -0.432 0.000 1.064 13 I HN 0.342 nan 8.210 nan 0.000 0.414 14 G N 0.908 109.551 108.800 -0.260 0.000 2.469 14 G HA2 -0.324 3.621 3.960 -0.024 0.000 0.219 14 G HA3 -0.324 3.621 3.960 -0.024 0.000 0.219 14 G C 1.824 176.622 174.900 -0.170 0.000 1.150 14 G CA 1.311 46.288 45.100 -0.204 0.000 0.763 14 G HN 0.517 nan 8.290 nan 0.000 0.561 15 S N 1.088 116.695 115.700 -0.155 0.000 2.383 15 S HA 0.198 4.653 4.470 -0.024 0.000 0.227 15 S C 2.594 177.045 174.600 -0.247 0.000 1.026 15 S CA 1.426 59.530 58.200 -0.160 0.000 0.981 15 S CB -0.429 62.678 63.200 -0.155 0.000 0.818 15 S HN 0.623 nan 8.310 nan 0.000 0.472 16 A N 1.629 124.256 122.820 -0.323 0.000 1.972 16 A HA 0.114 4.420 4.320 -0.024 0.000 0.219 16 A C 2.208 179.657 177.584 -0.225 0.000 1.169 16 A CA 1.472 53.308 52.037 -0.336 0.000 0.635 16 A CB -0.770 17.956 19.000 -0.456 0.000 0.810 16 A HN 0.565 nan 8.150 nan 0.000 0.446 17 L N -0.268 120.823 121.223 -0.220 0.000 2.072 17 L HA -0.050 4.276 4.340 -0.024 0.000 0.205 17 L C 2.302 179.153 176.870 -0.031 0.000 1.079 17 L CA 1.767 56.530 54.840 -0.129 0.000 0.752 17 L CB -0.527 41.414 42.059 -0.195 0.000 0.906 17 L HN 0.116 nan 8.230 nan 0.000 0.436 18 V N 0.241 120.119 119.914 -0.060 0.000 2.343 18 V HA -0.273 3.833 4.120 -0.024 0.000 0.247 18 V C 2.756 178.837 176.094 -0.022 0.000 1.051 18 V CA 2.107 64.402 62.300 -0.008 0.000 1.036 18 V CB -0.728 31.122 31.823 0.046 0.000 0.654 18 V HN 0.463 nan 8.190 nan 0.000 0.451 19 R N -1.144 119.315 120.500 -0.069 0.000 2.096 19 R HA -0.193 4.133 4.340 -0.024 0.000 0.235 19 R C 2.334 178.585 176.300 -0.083 0.000 1.127 19 R CA 1.947 57.994 56.100 -0.087 0.000 0.968 19 R CB -0.539 29.681 30.300 -0.133 0.000 0.861 19 R HN 0.651 nan 8.270 nan 0.000 0.440 20 Y N 1.642 121.843 120.300 -0.165 0.000 2.181 20 Y HA -0.154 4.381 4.550 -0.025 0.000 0.288 20 Y C 1.947 177.721 175.900 -0.210 0.000 1.146 20 Y CA 1.282 59.272 58.100 -0.183 0.000 1.164 20 Y CB -0.237 38.099 38.460 -0.205 0.000 0.982 20 Y HN -0.092 nan 8.280 nan 0.000 0.515 21 I N -0.342 120.032 120.570 -0.327 0.000 2.226 21 I HA -0.314 3.841 4.170 -0.024 0.000 0.245 21 I C 2.074 178.000 176.117 -0.317 0.000 1.100 21 I CA 0.986 62.045 61.300 -0.401 0.000 1.374 21 I CB -0.417 37.507 38.000 -0.128 0.000 1.057 21 I HN 0.247 nan 8.210 nan 0.000 0.413 22 I N 0.845 121.306 120.570 -0.182 0.000 2.202 22 I HA -0.229 3.926 4.170 -0.024 0.000 0.242 22 I C 2.237 178.251 176.117 -0.171 0.000 1.091 22 I CA 1.561 62.787 61.300 -0.124 0.000 1.368 22 I CB -1.507 36.462 38.000 -0.052 0.000 1.058 22 I HN 0.317 nan 8.210 nan 0.000 0.410 23 N N 0.909 119.488 118.700 -0.202 0.000 2.171 23 N HA -0.141 4.585 4.740 -0.024 0.000 0.184 23 N C 1.277 176.641 175.510 -0.245 0.000 1.021 23 N CA 1.118 54.057 53.050 -0.186 0.000 0.854 23 N CB -0.048 38.355 38.487 -0.139 0.000 0.994 23 N HN 0.512 nan 8.380 nan 0.000 0.426 24 E N -0.333 119.608 120.200 -0.432 0.000 2.548 24 E HA 0.076 4.411 4.350 -0.024 0.000 0.206 24 E C 0.181 176.489 176.600 -0.486 0.000 1.005 24 E CA -0.100 56.029 56.400 -0.451 0.000 0.951 24 E CB 0.798 30.187 29.700 -0.519 0.000 1.035 24 E HN 0.283 nan 8.360 nan 0.000 0.470 25 T N -3.767 110.514 114.554 -0.455 0.000 2.742 25 T HA 0.363 4.698 4.350 -0.024 0.000 0.282 25 T C 0.515 175.106 174.700 -0.180 0.000 1.025 25 T CA -0.657 61.239 62.100 -0.340 0.000 1.020 25 T CB 1.795 70.380 68.868 -0.470 0.000 1.317 25 T HN -0.229 nan 8.240 nan 0.000 0.538 26 S N 0.220 115.864 115.700 -0.093 0.000 2.578 26 S HA 0.300 4.756 4.470 -0.024 0.000 0.231 26 S C -0.308 174.284 174.600 -0.013 0.000 0.994 26 S CA -0.403 57.771 58.200 -0.043 0.000 0.956 26 S CB -0.150 63.039 63.200 -0.017 0.000 0.870 26 S HN 0.639 nan 8.310 nan 0.000 0.494 27 D N 1.989 122.382 120.400 -0.013 0.000 2.383 27 D HA 0.622 5.247 4.640 -0.024 0.000 0.248 27 D C 0.153 176.459 176.300 0.011 0.000 1.170 27 D CA -0.051 53.967 54.000 0.029 0.000 0.977 27 D CB 1.024 41.882 40.800 0.097 0.000 1.120 27 D HN 0.265 nan 8.370 nan 0.000 0.481 28 A N -0.147 122.687 122.820 0.022 0.000 2.330 28 A HA 0.729 5.034 4.320 -0.024 0.000 0.329 28 A C -0.603 176.971 177.584 -0.017 0.000 1.135 28 A CA -0.593 51.450 52.037 0.010 0.000 0.817 28 A CB 1.279 20.288 19.000 0.015 0.000 1.269 28 A HN 0.407 nan 8.150 nan 0.000 0.469 29 V N -1.480 118.401 119.914 -0.055 0.000 3.007 29 V HA 0.866 4.971 4.120 -0.024 0.000 0.311 29 V C -0.987 174.945 176.094 -0.270 0.000 1.120 29 V CA -0.711 61.509 62.300 -0.133 0.000 0.980 29 V CB 1.272 33.029 31.823 -0.110 0.000 1.033 29 V HN 1.536 nan 8.190 nan 0.000 0.429 30 V N 4.376 124.083 119.914 -0.344 0.000 2.419 30 V HA 0.622 4.728 4.120 -0.024 0.000 0.287 30 V C -0.584 175.218 176.094 -0.485 0.000 1.017 30 V CA -0.201 61.790 62.300 -0.515 0.000 0.844 30 V CB 1.565 32.943 31.823 -0.742 0.000 1.011 30 V HN 0.948 nan 8.190 nan 0.000 0.429 31 V N 7.196 126.803 119.914 -0.512 0.000 2.498 31 V HA 0.436 4.541 4.120 -0.024 0.000 0.279 31 V C 0.031 175.768 176.094 -0.595 0.000 1.048 31 V CA -0.265 61.782 62.300 -0.421 0.000 0.967 31 V CB 1.669 33.368 31.823 -0.207 0.000 0.988 31 V HN 0.657 nan 8.190 nan 0.000 0.473 32 V N 4.639 124.275 119.914 -0.464 0.000 2.325 32 V HA 0.514 4.619 4.120 -0.024 0.000 0.280 32 V C -0.550 175.343 176.094 -0.334 0.000 1.016 32 V CA -0.320 61.710 62.300 -0.451 0.000 0.818 32 V CB 1.331 32.953 31.823 -0.335 0.000 1.019 32 V HN 0.920 nan 8.190 nan 0.000 0.434 33 D N 3.584 123.744 120.400 -0.401 0.000 2.990 33 D HA 0.248 4.874 4.640 -0.024 0.000 0.227 33 D C 0.603 176.875 176.300 -0.047 0.000 1.249 33 D CA -0.494 53.422 54.000 -0.139 0.000 0.891 33 D CB 2.596 43.416 40.800 0.033 0.000 1.647 33 D HN 0.578 nan 8.370 nan 0.000 0.530 34 K N 2.908 123.308 120.400 0.000 0.000 2.418 34 K HA 0.142 4.447 4.320 -0.024 0.000 0.195 34 K C 0.579 177.236 176.600 0.095 0.000 1.035 34 K CA 0.098 56.408 56.287 0.038 0.000 1.003 34 K CB 0.124 32.639 32.500 0.024 0.000 0.793 34 K HN 0.504 nan 8.250 nan 0.000 0.494 35 L N 2.771 124.065 121.223 0.118 0.000 3.571 35 L HA -0.209 4.117 4.340 -0.024 0.000 0.630 35 L C 0.321 177.240 176.870 0.082 0.000 1.265 35 L CA 0.338 55.258 54.840 0.133 0.000 0.998 35 L CB -2.377 39.787 42.059 0.175 0.000 1.574 35 L HN 0.607 nan 8.230 nan 0.000 0.867 36 T N -2.725 111.835 114.554 0.010 0.000 2.833 36 T HA 0.279 4.615 4.350 -0.024 0.000 0.312 36 T C 1.334 176.049 174.700 0.025 0.000 1.085 36 T CA 0.376 62.474 62.100 -0.004 0.000 0.955 36 T CB 0.276 69.054 68.868 -0.150 0.000 1.353 36 T HN 0.401 nan 8.240 nan 0.000 0.544 37 Y N -0.462 119.927 120.300 0.149 0.000 2.298 37 Y HA 0.101 4.636 4.550 -0.025 0.000 0.287 37 Y C 2.434 178.538 175.900 0.340 0.000 1.164 37 Y CA 0.702 58.966 58.100 0.274 0.000 1.229 37 Y CB -1.296 37.294 38.460 0.217 0.000 0.977 37 Y HN 0.586 nan 8.280 nan 0.000 0.538 38 A N 1.200 123.569 122.820 -0.751 0.000 2.123 38 A HA 0.309 4.615 4.320 -0.024 0.000 0.214 38 A C 1.673 179.079 177.584 -0.296 0.000 1.152 38 A CA 0.458 52.063 52.037 -0.719 0.000 0.728 38 A CB -1.021 17.386 19.000 -0.989 0.000 0.814 38 A HN 0.535 nan 8.150 nan 0.000 0.464 39 G N -0.334 108.456 108.800 -0.016 0.000 2.420 39 G HA2 0.434 4.380 3.960 -0.024 0.000 0.284 39 G HA3 0.434 4.380 3.960 -0.024 0.000 0.284 39 G C -0.713 174.418 174.900 0.386 0.000 1.177 39 G CA -0.373 44.819 45.100 0.153 0.000 0.841 39 G HN 0.155 nan 8.290 nan 0.000 0.527 40 N N 1.698 120.619 118.700 0.368 0.000 2.594 40 N HA 0.106 4.831 4.740 -0.024 0.000 0.280 40 N C 1.058 176.743 175.510 0.292 0.000 1.156 40 N CA -0.583 52.715 53.050 0.414 0.000 0.831 40 N CB 1.472 40.246 38.487 0.478 0.000 1.379 40 N HN 0.275 nan 8.380 nan 0.000 0.536 41 L N 1.732 123.063 121.223 0.180 0.000 2.261 41 L HA -0.077 4.248 4.340 -0.024 0.000 0.216 41 L C 1.996 178.927 176.870 0.102 0.000 1.114 41 L CA 0.838 55.710 54.840 0.053 0.000 0.777 41 L CB -0.144 41.862 42.059 -0.088 0.000 0.910 41 L HN 0.558 nan 8.230 nan 0.000 0.440 42 M N -1.215 118.513 119.600 0.214 0.000 2.394 42 M HA -0.091 4.375 4.480 -0.024 0.000 0.264 42 M C 2.231 178.783 176.300 0.419 0.000 1.073 42 M CA 1.166 56.638 55.300 0.286 0.000 1.111 42 M CB -0.725 32.060 32.600 0.308 0.000 1.401 42 M HN 0.126 nan 8.290 nan 0.000 0.448 43 S N 0.378 116.343 115.700 0.443 0.000 2.522 43 S HA 0.105 4.561 4.470 -0.024 0.000 0.227 43 S C 1.827 176.340 174.600 -0.145 0.000 0.986 43 S CA 0.554 58.836 58.200 0.138 0.000 0.929 43 S CB 0.018 63.334 63.200 0.193 0.000 0.769 43 S HN 0.443 nan 8.310 nan 0.000 0.529 44 L N 0.270 121.483 121.223 -0.018 0.000 2.556 44 L HA 0.264 4.590 4.340 -0.024 0.000 0.226 44 L C 2.510 179.272 176.870 -0.180 0.000 1.089 44 L CA 0.368 55.151 54.840 -0.095 0.000 0.864 44 L CB -0.491 41.562 42.059 -0.010 0.000 1.067 44 L HN 0.266 nan 8.230 nan 0.000 0.477 45 A N 1.698 124.467 122.820 -0.084 0.000 1.903 45 A HA -0.186 4.120 4.320 -0.024 0.000 0.219 45 A C -0.089 177.428 177.584 -0.111 0.000 1.191 45 A CA 1.997 53.980 52.037 -0.090 0.000 0.638 45 A CB -1.915 17.100 19.000 0.025 0.000 0.823 45 A HN 0.285 nan 8.150 nan 0.000 0.451 46 P HA -0.118 nan 4.420 nan 0.000 0.218 46 P C 1.131 178.365 177.300 -0.109 0.000 1.146 46 P CA 2.053 65.124 63.100 -0.049 0.000 0.813 46 P CB -0.248 31.458 31.700 0.009 0.000 0.778 47 V N -5.895 113.903 119.914 -0.193 0.000 3.432 47 V HA 0.517 4.622 4.120 -0.024 0.000 0.298 47 V C 1.907 177.752 176.094 -0.415 0.000 1.464 47 V CA 0.474 62.640 62.300 -0.222 0.000 1.046 47 V CB -0.722 31.007 31.823 -0.158 0.000 0.887 47 V HN -0.034 nan 8.190 nan 0.000 0.441 48 A N 0.247 122.689 122.820 -0.629 0.000 2.131 48 A HA -0.129 4.176 4.320 -0.024 0.000 0.220 48 A C 1.993 179.296 177.584 -0.467 0.000 1.158 48 A CA 1.758 53.182 52.037 -1.020 0.000 0.665 48 A CB -0.378 18.197 19.000 -0.709 0.000 0.795 48 A HN 0.555 nan 8.150 nan 0.000 0.460 49 Q N -0.109 119.544 119.800 -0.244 0.000 2.360 49 Q HA 0.101 4.427 4.340 -0.024 0.000 0.202 49 Q C 0.791 176.772 176.000 -0.033 0.000 0.915 49 Q CA 0.294 56.038 55.803 -0.098 0.000 0.943 49 Q CB -0.149 28.546 28.738 -0.072 0.000 1.064 49 Q HN 0.552 nan 8.270 nan 0.000 0.511 50 S N 0.697 116.380 115.700 -0.027 0.000 2.572 50 S HA 0.016 4.472 4.470 -0.024 0.000 0.279 50 S C 0.931 175.591 174.600 0.100 0.000 1.341 50 S CA -0.195 58.026 58.200 0.035 0.000 1.043 50 S CB 0.851 64.080 63.200 0.048 0.000 0.887 50 S HN 0.192 nan 8.310 nan 0.000 0.516 51 E N 2.490 122.734 120.200 0.073 0.000 2.482 51 E HA -0.001 4.335 4.350 -0.024 0.000 0.196 51 E C 1.451 178.106 176.600 0.091 0.000 1.047 51 E CA 0.398 56.847 56.400 0.081 0.000 0.869 51 E CB 0.083 29.814 29.700 0.052 0.000 0.836 51 E HN 0.555 nan 8.360 nan 0.000 0.520 52 R N 0.060 120.617 120.500 0.096 0.000 2.317 52 R HA 0.126 4.451 4.340 -0.024 0.000 0.208 52 R C -0.152 176.221 176.300 0.121 0.000 0.914 52 R CA -0.079 56.069 56.100 0.080 0.000 1.060 52 R CB 0.169 30.499 30.300 0.050 0.000 1.015 52 R HN 0.029 nan 8.270 nan 0.000 0.498 53 F N 0.748 120.699 119.950 0.002 0.000 2.443 53 F HA 0.595 5.111 4.527 -0.019 0.000 0.335 53 F C -0.816 175.002 175.800 0.031 0.000 1.104 53 F CA -0.929 57.075 58.000 0.007 0.000 1.013 53 F CB 1.298 40.302 39.000 0.007 0.000 1.136 53 F HN -0.164 nan 8.300 nan 0.000 0.470 54 A N 5.774 128.123 122.820 -0.785 0.000 2.486 54 A HA 0.691 4.996 4.320 -0.024 0.000 0.300 54 A C -2.303 174.854 177.584 -0.712 0.000 1.048 54 A CA -0.484 51.255 52.037 -0.498 0.000 0.696 54 A CB 0.916 19.789 19.000 -0.212 0.000 1.278 54 A HN 0.774 nan 8.150 nan 0.000 0.405 55 F N 1.281 120.965 119.950 -0.443 0.000 2.540 55 F HA 0.660 5.174 4.527 -0.021 0.000 0.317 55 F C -0.477 175.234 175.800 -0.148 0.000 1.104 55 F CA -0.226 57.595 58.000 -0.298 0.000 0.913 55 F CB 1.885 40.863 39.000 -0.038 0.000 1.170 55 F HN 0.528 nan 8.300 nan 0.000 0.450 56 E N 5.121 124.801 120.200 -0.867 0.000 2.255 56 E HA 0.105 4.441 4.350 -0.024 0.000 0.256 56 E C -1.179 174.969 176.600 -0.753 0.000 0.887 56 E CA -0.708 55.367 56.400 -0.542 0.000 0.782 56 E CB 2.011 31.479 29.700 -0.387 0.000 1.214 56 E HN 0.566 nan 8.360 nan 0.000 0.417 57 K N 3.211 123.422 120.400 -0.316 0.000 2.111 57 K HA 0.272 4.578 4.320 -0.024 0.000 0.249 57 K C -0.897 175.655 176.600 -0.080 0.000 1.157 57 K CA -0.089 56.144 56.287 -0.090 0.000 1.048 57 K CB 0.046 32.694 32.500 0.246 0.000 1.498 57 K HN 0.147 nan 8.250 nan 0.000 0.344 58 V N 2.282 122.106 119.914 -0.150 0.000 2.789 58 V HA 0.150 4.255 4.120 -0.024 0.000 0.311 58 V C -0.650 175.404 176.094 -0.066 0.000 1.073 58 V CA -1.102 61.144 62.300 -0.090 0.000 0.921 58 V CB 1.969 33.721 31.823 -0.119 0.000 1.009 58 V HN 0.578 nan 8.190 nan 0.000 0.426 59 D N 2.729 123.115 120.400 -0.022 0.000 2.249 59 D HA 0.269 4.895 4.640 -0.024 0.000 0.246 59 D C 1.271 177.574 176.300 0.005 0.000 1.114 59 D CA -0.435 53.565 54.000 -0.000 0.000 0.854 59 D CB 1.506 42.317 40.800 0.020 0.000 1.132 59 D HN 0.580 nan 8.370 nan 0.000 0.461 60 I N 0.531 121.111 120.570 0.017 0.000 2.850 60 I HA -0.156 4.000 4.170 -0.024 0.000 0.266 60 I C 1.183 177.326 176.117 0.043 0.000 1.257 60 I CA 0.508 61.828 61.300 0.034 0.000 1.465 60 I CB -0.392 37.650 38.000 0.070 0.000 1.091 60 I HN 0.164 nan 8.210 nan 0.000 0.467 61 C N 0.937 120.264 119.300 0.045 0.000 2.626 61 C HA 0.151 4.596 4.460 -0.024 0.000 0.266 61 C C 1.043 176.061 174.990 0.046 0.000 1.317 61 C CA -0.095 58.953 59.018 0.051 0.000 1.716 61 C CB -1.503 26.268 27.740 0.052 0.000 1.819 61 C HN 0.482 nan 8.230 nan 0.000 0.578 62 D N 1.059 121.481 120.400 0.036 0.000 2.456 62 D HA 0.088 4.713 4.640 -0.024 0.000 0.219 62 D C 1.424 177.746 176.300 0.036 0.000 1.126 62 D CA -0.077 53.943 54.000 0.034 0.000 0.890 62 D CB 0.216 41.032 40.800 0.025 0.000 1.025 62 D HN 0.273 nan 8.370 nan 0.000 0.511 63 R N 3.085 123.608 120.500 0.039 0.000 2.103 63 R HA -0.237 4.089 4.340 -0.024 0.000 0.242 63 R C 1.605 177.928 176.300 0.039 0.000 1.142 63 R CA 1.848 57.969 56.100 0.034 0.000 0.960 63 R CB -0.003 30.316 30.300 0.032 0.000 0.858 63 R HN 0.452 nan 8.270 nan 0.000 0.439 64 A N 0.956 123.798 122.820 0.036 0.000 1.873 64 A HA -0.137 4.168 4.320 -0.024 0.000 0.215 64 A C 1.993 179.600 177.584 0.039 0.000 1.186 64 A CA 1.351 53.410 52.037 0.035 0.000 0.616 64 A CB -0.390 18.628 19.000 0.029 0.000 0.823 64 A HN 0.352 nan 8.150 nan 0.000 0.442 65 E N -0.029 120.191 120.200 0.033 0.000 2.106 65 E HA -0.101 4.235 4.350 -0.024 0.000 0.192 65 E C 2.081 178.702 176.600 0.035 0.000 0.984 65 E CA 0.734 57.149 56.400 0.025 0.000 0.806 65 E CB -0.341 29.365 29.700 0.010 0.000 0.750 65 E HN 0.655 nan 8.360 nan 0.000 0.458 66 L N 0.344 121.602 121.223 0.058 0.000 2.046 66 L HA -0.162 4.164 4.340 -0.024 0.000 0.208 66 L C 2.532 179.534 176.870 0.220 0.000 1.077 66 L CA 1.057 55.968 54.840 0.119 0.000 0.747 66 L CB -0.505 41.657 42.059 0.171 0.000 0.896 66 L HN 0.067 nan 8.230 nan 0.000 0.432 67 A N 0.157 123.066 122.820 0.148 0.000 1.908 67 A HA -0.264 4.041 4.320 -0.024 0.000 0.218 67 A C 2.430 180.096 177.584 0.137 0.000 1.181 67 A CA 1.900 54.023 52.037 0.145 0.000 0.627 67 A CB -0.595 18.449 19.000 0.074 0.000 0.818 67 A HN 0.387 nan 8.150 nan 0.000 0.445 68 R N -0.407 120.145 120.500 0.086 0.000 2.075 68 R HA -0.079 4.246 4.340 -0.024 0.000 0.232 68 R C 1.895 178.230 176.300 0.059 0.000 1.126 68 R CA 1.750 57.885 56.100 0.059 0.000 0.963 68 R CB -0.448 29.872 30.300 0.033 0.000 0.858 68 R HN 0.274 nan 8.270 nan 0.000 0.435 69 V N 0.852 120.796 119.914 0.049 0.000 2.343 69 V HA -0.232 3.873 4.120 -0.024 0.000 0.247 69 V C 2.063 178.146 176.094 -0.018 0.000 1.051 69 V CA 1.826 64.150 62.300 0.040 0.000 1.036 69 V CB -0.575 31.176 31.823 -0.120 0.000 0.654 69 V HN 0.248 nan 8.190 nan 0.000 0.451 70 F N 0.730 120.633 119.950 -0.079 0.000 2.134 70 F HA -0.171 4.342 4.527 -0.023 0.000 0.299 70 F C 2.580 178.270 175.800 -0.183 0.000 1.097 70 F CA 2.058 59.900 58.000 -0.262 0.000 1.264 70 F CB -0.941 37.849 39.000 -0.349 0.000 1.001 70 F HN 0.112 nan 8.300 nan 0.000 0.479 71 T N -1.124 113.529 114.554 0.165 0.000 2.821 71 T HA -0.185 4.151 4.350 -0.024 0.000 0.267 71 T C 1.913 176.657 174.700 0.072 0.000 1.046 71 T CA 1.344 63.535 62.100 0.153 0.000 1.139 71 T CB -0.217 68.724 68.868 0.121 0.000 0.871 71 T HN 0.285 nan 8.240 nan 0.000 0.454 72 E N 0.133 120.330 120.200 -0.006 0.000 2.112 72 E HA -0.120 4.216 4.350 -0.024 0.000 0.190 72 E C 1.827 178.275 176.600 -0.253 0.000 0.979 72 E CA 0.791 57.099 56.400 -0.154 0.000 0.814 72 E CB 0.069 29.588 29.700 -0.300 0.000 0.762 72 E HN 0.578 nan 8.360 nan 0.000 0.460 73 H N 0.175 119.207 119.070 -0.064 0.000 2.582 73 H HA 0.114 4.655 4.556 -0.025 0.000 0.269 73 H C 0.113 175.427 175.328 -0.023 0.000 0.962 73 H CA 0.444 56.448 56.048 -0.072 0.000 1.230 73 H CB 0.529 30.193 29.762 -0.163 0.000 1.445 73 H HN 0.175 nan 8.280 nan 0.000 0.528 74 Q N 0.750 120.622 119.800 0.119 0.000 2.434 74 Q HA -0.121 4.204 4.340 -0.024 0.000 0.366 74 Q C -2.422 173.725 176.000 0.244 0.000 1.398 74 Q CA 0.158 56.099 55.803 0.230 0.000 1.074 74 Q CB -1.621 27.293 28.738 0.292 0.000 1.236 74 Q HN 0.433 nan 8.270 nan 0.000 0.329 75 P HA 0.083 nan 4.420 nan 0.000 0.272 75 P C 0.199 177.751 177.300 0.419 0.000 1.230 75 P CA -0.122 63.073 63.100 0.158 0.000 0.788 75 P CB 0.708 32.402 31.700 -0.009 0.000 0.949 76 D N -0.881 119.686 120.400 0.279 0.000 2.392 76 D HA 0.085 4.710 4.640 -0.024 0.000 0.206 76 D C 0.289 176.640 176.300 0.086 0.000 1.046 76 D CA 0.572 54.757 54.000 0.308 0.000 0.865 76 D CB 0.527 41.421 40.800 0.157 0.000 0.969 76 D HN 0.301 nan 8.370 nan 0.000 0.509 77 C N 0.432 119.689 119.300 -0.071 0.000 3.170 77 C HA 0.588 5.034 4.460 -0.024 0.000 0.319 77 C C -1.523 173.297 174.990 -0.283 0.000 1.260 77 C CA -0.433 58.375 59.018 -0.349 0.000 1.374 77 C CB 1.315 28.941 27.740 -0.191 0.000 1.739 77 C HN -0.098 nan 8.230 nan 0.000 0.479 78 V N 5.037 124.719 119.914 -0.387 0.000 2.588 78 V HA 0.565 4.671 4.120 -0.024 0.000 0.304 78 V C -0.334 175.519 176.094 -0.401 0.000 1.042 78 V CA -0.260 61.826 62.300 -0.357 0.000 0.877 78 V CB 1.718 33.290 31.823 -0.419 0.000 0.996 78 V HN 0.893 nan 8.190 nan 0.000 0.425 79 M N 4.486 123.890 119.600 -0.325 0.000 2.078 79 M HA 0.416 4.882 4.480 -0.024 0.000 0.320 79 M C -0.967 175.165 176.300 -0.280 0.000 0.969 79 M CA -0.547 54.563 55.300 -0.317 0.000 0.929 79 M CB 1.260 33.694 32.600 -0.276 0.000 1.504 79 M HN 0.755 nan 8.290 nan 0.000 0.419 80 H N 4.071 122.900 119.070 -0.403 0.000 2.690 80 H HA 0.424 4.965 4.556 -0.024 0.000 0.280 80 H C -0.588 174.594 175.328 -0.244 0.000 1.138 80 H CA -0.350 55.532 56.048 -0.277 0.000 1.241 80 H CB 0.554 30.215 29.762 -0.168 0.000 1.394 80 H HN 0.676 nan 8.280 nan 0.000 0.489 81 L N 3.553 124.524 121.223 -0.420 0.000 2.664 81 L HA 0.427 4.752 4.340 -0.024 0.000 0.233 81 L C 1.180 177.809 176.870 -0.401 0.000 1.113 81 L CA 0.382 54.964 54.840 -0.430 0.000 0.896 81 L CB -0.091 41.786 42.059 -0.304 0.000 1.163 81 L HN 0.610 nan 8.230 nan 0.000 0.497 82 A N 0.733 123.320 122.820 -0.387 0.000 2.524 82 A HA 0.644 4.949 4.320 -0.024 0.000 0.250 82 A C 0.355 177.823 177.584 -0.193 0.000 1.078 82 A CA 0.672 52.585 52.037 -0.206 0.000 0.761 82 A CB -0.189 18.776 19.000 -0.058 0.000 1.012 82 A HN 0.293 nan 8.150 nan 0.000 0.500 83 A N 2.138 124.906 122.820 -0.087 0.000 2.612 83 A HA 0.671 4.976 4.320 -0.024 0.000 0.293 83 A C -0.974 176.647 177.584 0.062 0.000 1.075 83 A CA -0.547 51.499 52.037 0.015 0.000 0.680 83 A CB 1.117 20.143 19.000 0.043 0.000 1.279 83 A HN 0.878 nan 8.150 nan 0.000 0.411 84 E N 0.266 120.566 120.200 0.166 0.000 2.129 84 E HA 0.521 4.856 4.350 -0.024 0.000 0.268 84 E C 0.700 177.458 176.600 0.263 0.000 0.900 84 E CA 0.144 56.654 56.400 0.183 0.000 0.755 84 E CB 1.229 31.067 29.700 0.229 0.000 1.117 84 E HN 0.645 nan 8.360 nan 0.000 0.410 85 S N 3.179 118.935 115.700 0.092 0.000 2.496 85 S HA 0.046 4.502 4.470 -0.024 0.000 0.224 85 S C 0.401 175.003 174.600 0.002 0.000 0.996 85 S CA 0.171 58.292 58.200 -0.131 0.000 0.927 85 S CB -0.431 62.648 63.200 -0.202 0.000 0.774 85 S HN 0.627 nan 8.310 nan 0.000 0.524 86 H N 0.572 119.683 119.070 0.068 0.000 2.580 86 H HA 0.493 5.035 4.556 -0.024 0.000 0.322 86 H C -1.058 174.266 175.328 -0.006 0.000 1.082 86 H CA -0.781 55.261 56.048 -0.009 0.000 1.383 86 H CB 1.289 31.054 29.762 0.006 0.000 1.450 86 H HN 0.045 nan 8.280 nan 0.000 0.505 87 V N 5.361 125.258 119.914 -0.030 0.000 2.328 87 V HA 0.125 4.230 4.120 -0.024 0.000 0.278 87 V C -0.268 175.793 176.094 -0.056 0.000 1.021 87 V CA -0.471 61.694 62.300 -0.225 0.000 0.838 87 V CB 1.040 32.531 31.823 -0.554 0.000 0.999 87 V HN 0.810 nan 8.190 nan 0.000 0.447 88 D N 3.476 123.938 120.400 0.103 0.000 2.527 88 D HA 0.484 5.109 4.640 -0.024 0.000 0.233 88 D C 0.064 176.449 176.300 0.142 0.000 1.063 88 D CA -0.746 53.304 54.000 0.084 0.000 0.880 88 D CB 2.029 42.882 40.800 0.089 0.000 1.457 88 D HN 0.324 nan 8.370 nan 0.000 0.475 89 R N 0.163 120.716 120.500 0.089 0.000 2.827 89 R HA 0.397 4.722 4.340 -0.024 0.000 0.269 89 R C 0.053 176.412 176.300 0.098 0.000 1.048 89 R CA 0.040 56.196 56.100 0.094 0.000 1.173 89 R CB 0.472 30.806 30.300 0.057 0.000 1.070 89 R HN 0.244 nan 8.270 nan 0.000 0.498 90 S N 0.566 116.317 115.700 0.086 0.000 2.653 90 S HA 0.171 4.627 4.470 -0.024 0.000 0.268 90 S C 0.287 174.917 174.600 0.050 0.000 1.153 90 S CA -0.789 57.452 58.200 0.069 0.000 1.036 90 S CB 0.622 63.866 63.200 0.074 0.000 1.103 90 S HN 0.637 nan 8.310 nan 0.000 0.466 91 I N 1.421 122.015 120.570 0.040 0.000 3.419 91 I HA 0.422 4.577 4.170 -0.024 0.000 0.286 91 I C -0.324 175.809 176.117 0.026 0.000 1.268 91 I CA 0.098 61.417 61.300 0.032 0.000 1.414 91 I CB -0.022 37.995 38.000 0.028 0.000 1.074 91 I HN 0.456 nan 8.210 nan 0.000 0.457 92 D N 0.532 120.948 120.400 0.027 0.000 2.479 92 D HA 0.594 5.220 4.640 -0.024 0.000 0.246 92 D C 0.107 176.419 176.300 0.020 0.000 1.336 92 D CA 0.017 54.030 54.000 0.022 0.000 0.967 92 D CB 1.086 41.899 40.800 0.021 0.000 1.275 92 D HN 0.450 nan 8.370 nan 0.000 0.577 93 G N 2.109 110.917 108.800 0.013 0.000 2.795 93 G HA2 -0.010 3.936 3.960 -0.024 0.000 0.664 93 G HA3 -0.010 3.936 3.960 -0.024 0.000 0.664 93 G C -2.772 172.127 174.900 -0.000 0.000 1.381 93 G CA -0.908 44.195 45.100 0.006 0.000 0.853 93 G HN 0.605 nan 8.290 nan 0.000 0.545 94 P HA 0.529 nan 4.420 nan 0.000 0.274 94 P C 0.414 177.690 177.300 -0.040 0.000 1.231 94 P CA 0.513 63.580 63.100 -0.056 0.000 0.790 94 P CB 0.788 32.432 31.700 -0.094 0.000 0.951 95 A N 2.026 124.813 122.820 -0.056 0.000 2.346 95 A HA 0.422 4.728 4.320 -0.024 0.000 0.252 95 A C 1.729 179.306 177.584 -0.011 0.000 1.089 95 A CA 0.293 52.355 52.037 0.040 0.000 0.797 95 A CB -0.428 18.708 19.000 0.226 0.000 1.047 95 A HN 0.571 nan 8.150 nan 0.000 0.494 96 A N 0.668 123.561 122.820 0.120 0.000 1.940 96 A HA -0.067 4.238 4.320 -0.024 0.000 0.219 96 A C 1.755 179.417 177.584 0.129 0.000 1.176 96 A CA 2.199 54.311 52.037 0.125 0.000 0.631 96 A CB -1.018 18.097 19.000 0.191 0.000 0.814 96 A HN 1.567 nan 8.150 nan 0.000 0.446 97 F N -0.184 119.840 119.950 0.124 0.000 2.171 97 F HA -0.121 4.392 4.527 -0.025 0.000 0.300 97 F C 1.715 177.577 175.800 0.102 0.000 1.090 97 F CA 0.936 59.020 58.000 0.141 0.000 1.293 97 F CB -0.552 38.562 39.000 0.189 0.000 1.013 97 F HN 0.120 nan 8.300 nan 0.000 0.486 98 I N 0.846 120.934 120.570 -0.803 0.000 2.233 98 I HA -0.151 4.004 4.170 -0.024 0.000 0.243 98 I C 2.498 178.483 176.117 -0.220 0.000 1.093 98 I CA 1.590 62.531 61.300 -0.599 0.000 1.380 98 I CB -1.172 36.438 38.000 -0.650 0.000 1.067 98 I HN 0.255 nan 8.210 nan 0.000 0.413 99 E N 1.100 121.209 120.200 -0.152 0.000 2.031 99 E HA -0.180 4.155 4.350 -0.024 0.000 0.193 99 E C 2.149 178.751 176.600 0.004 0.000 0.994 99 E CA 2.230 58.599 56.400 -0.051 0.000 0.800 99 E CB -0.129 29.559 29.700 -0.019 0.000 0.752 99 E HN 0.276 nan 8.360 nan 0.000 0.447 100 T N 0.601 115.175 114.554 0.033 0.000 2.770 100 T HA -0.036 4.300 4.350 -0.024 0.000 0.263 100 T C 1.457 176.216 174.700 0.097 0.000 1.039 100 T CA 1.165 63.310 62.100 0.075 0.000 1.142 100 T CB -0.286 68.638 68.868 0.094 0.000 0.868 100 T HN 0.152 nan 8.240 nan 0.000 0.435 101 N N 0.918 119.672 118.700 0.091 0.000 2.171 101 N HA 0.103 4.828 4.740 -0.024 0.000 0.184 101 N C 1.764 177.327 175.510 0.089 0.000 1.021 101 N CA 0.948 54.062 53.050 0.107 0.000 0.854 101 N CB -0.135 38.419 38.487 0.112 0.000 0.994 101 N HN 0.405 nan 8.380 nan 0.000 0.426 102 I N -0.590 119.998 120.570 0.031 0.000 2.962 102 I HA -0.027 4.128 4.170 -0.024 0.000 0.246 102 I C 1.887 178.019 176.117 0.025 0.000 1.091 102 I CA 0.283 61.592 61.300 0.014 0.000 1.469 102 I CB -0.293 37.690 38.000 -0.029 0.000 1.324 102 I HN -0.184 nan 8.210 nan 0.000 0.461 103 V N 1.576 121.494 119.914 0.007 0.000 2.392 103 V HA -0.202 3.904 4.120 -0.024 0.000 0.249 103 V C 2.545 178.704 176.094 0.110 0.000 1.059 103 V CA 2.240 64.564 62.300 0.040 0.000 1.051 103 V CB -1.465 30.359 31.823 0.002 0.000 0.658 103 V HN 0.609 nan 8.190 nan 0.000 0.455 104 G N -0.634 108.217 108.800 0.085 0.000 2.422 104 G HA2 -0.193 3.753 3.960 -0.024 0.000 0.218 104 G HA3 -0.193 3.753 3.960 -0.024 0.000 0.218 104 G C 1.674 176.611 174.900 0.061 0.000 1.140 104 G CA 1.339 46.493 45.100 0.091 0.000 0.775 104 G HN 0.469 nan 8.290 nan 0.000 0.545 105 T N -0.132 114.466 114.554 0.073 0.000 2.821 105 T HA -0.143 4.192 4.350 -0.024 0.000 0.267 105 T C 1.936 176.526 174.700 -0.183 0.000 1.046 105 T CA 1.198 63.275 62.100 -0.038 0.000 1.139 105 T CB -0.306 68.599 68.868 0.061 0.000 0.871 105 T HN 0.401 nan 8.240 nan 0.000 0.454 106 Y N 2.218 122.359 120.300 -0.264 0.000 2.181 106 Y HA -0.201 4.335 4.550 -0.024 0.000 0.288 106 Y C 2.458 178.194 175.900 -0.273 0.000 1.146 106 Y CA 1.590 59.465 58.100 -0.374 0.000 1.164 106 Y CB -0.787 37.543 38.460 -0.217 0.000 0.982 106 Y HN 0.109 nan 8.280 nan 0.000 0.515 107 T N 1.255 115.714 114.554 -0.159 0.000 2.708 107 T HA -0.196 4.139 4.350 -0.024 0.000 0.266 107 T C 1.773 176.346 174.700 -0.211 0.000 1.037 107 T CA 1.536 63.520 62.100 -0.193 0.000 1.146 107 T CB -0.677 68.200 68.868 0.014 0.000 0.865 107 T HN 0.345 nan 8.240 nan 0.000 0.435 108 L N 0.924 122.064 121.223 -0.138 0.000 2.046 108 L HA 0.059 4.385 4.340 -0.024 0.000 0.208 108 L C 2.178 179.003 176.870 -0.074 0.000 1.077 108 L CA 1.516 56.337 54.840 -0.031 0.000 0.747 108 L CB -0.756 41.275 42.059 -0.047 0.000 0.896 108 L HN 0.228 nan 8.230 nan 0.000 0.432 109 L N -0.610 120.397 121.223 -0.361 0.000 2.012 109 L HA -0.210 4.116 4.340 -0.024 0.000 0.210 109 L C 2.679 179.271 176.870 -0.463 0.000 1.073 109 L CA 1.349 55.786 54.840 -0.671 0.000 0.748 109 L CB -0.681 40.576 42.059 -1.336 0.000 0.891 109 L HN 0.315 nan 8.230 nan 0.000 0.431 110 E N -0.124 119.784 120.200 -0.486 0.000 2.106 110 E HA -0.170 4.166 4.350 -0.024 0.000 0.192 110 E C 2.243 178.693 176.600 -0.250 0.000 0.984 110 E CA 1.282 57.494 56.400 -0.313 0.000 0.806 110 E CB -0.133 29.307 29.700 -0.434 0.000 0.750 110 E HN 0.484 nan 8.360 nan 0.000 0.458 111 A N 1.320 123.991 122.820 -0.249 0.000 1.930 111 A HA -0.011 4.295 4.320 -0.024 0.000 0.217 111 A C 2.395 179.606 177.584 -0.621 0.000 1.175 111 A CA 1.714 53.574 52.037 -0.295 0.000 0.627 111 A CB -0.422 18.513 19.000 -0.108 0.000 0.815 111 A HN 0.252 nan 8.150 nan 0.000 0.443 112 A N -0.276 122.237 122.820 -0.513 0.000 1.930 112 A HA -0.135 4.171 4.320 -0.024 0.000 0.217 112 A C 2.210 179.655 177.584 -0.231 0.000 1.175 112 A CA 1.671 53.428 52.037 -0.467 0.000 0.627 112 A CB -0.477 18.658 19.000 0.225 0.000 0.815 112 A HN 0.541 nan 8.150 nan 0.000 0.443 113 R N -0.347 120.056 120.500 -0.162 0.000 2.080 113 R HA -0.154 4.171 4.340 -0.024 0.000 0.236 113 R C 2.353 178.656 176.300 0.005 0.000 1.137 113 R CA 1.671 57.743 56.100 -0.047 0.000 0.943 113 R CB -0.480 29.764 30.300 -0.092 0.000 0.846 113 R HN 0.438 nan 8.270 nan 0.000 0.431 114 A N -0.197 122.569 122.820 -0.091 0.000 1.948 114 A HA -0.248 4.058 4.320 -0.024 0.000 0.220 114 A C 2.036 179.593 177.584 -0.046 0.000 1.177 114 A CA 1.645 53.639 52.037 -0.073 0.000 0.636 114 A CB -0.866 18.082 19.000 -0.087 0.000 0.815 114 A HN 0.667 nan 8.150 nan 0.000 0.449 115 Y N -1.704 118.443 120.300 -0.254 0.000 2.153 115 Y HA -0.129 4.406 4.550 -0.024 0.000 0.289 115 Y C 2.158 177.964 175.900 -0.156 0.000 1.127 115 Y CA 1.651 59.620 58.100 -0.219 0.000 1.131 115 Y CB -0.748 37.486 38.460 -0.377 0.000 0.995 115 Y HN 0.471 nan 8.280 nan 0.000 0.505 116 W N 2.030 123.001 121.300 -0.547 0.000 2.363 116 W HA -0.210 4.435 4.660 -0.025 0.000 0.296 116 W C 1.909 178.188 176.519 -0.401 0.000 1.212 116 W CA 2.110 59.055 57.345 -0.667 0.000 1.260 116 W CB -0.727 28.383 29.460 -0.584 0.000 1.131 116 W HN 0.042 nan 8.180 nan 0.000 0.530 117 N N 0.449 119.075 118.700 -0.124 0.000 2.272 117 N HA -0.153 4.572 4.740 -0.024 0.000 0.185 117 N C 1.401 176.692 175.510 -0.365 0.000 1.014 117 N CA 1.820 54.671 53.050 -0.333 0.000 0.870 117 N CB -0.713 37.699 38.487 -0.126 0.000 0.975 117 N HN 0.263 nan 8.380 nan 0.000 0.433 118 A N -0.239 122.392 122.820 -0.316 0.000 2.345 118 A HA 0.253 4.558 4.320 -0.024 0.000 0.225 118 A C 0.805 178.195 177.584 -0.323 0.000 1.243 118 A CA -0.281 51.593 52.037 -0.271 0.000 0.875 118 A CB 0.064 18.955 19.000 -0.181 0.000 0.929 118 A HN 0.092 nan 8.150 nan 0.000 0.502 119 L N 0.680 121.635 121.223 -0.446 0.000 2.466 119 L HA 0.239 4.565 4.340 -0.024 0.000 0.257 119 L C 1.261 177.959 176.870 -0.287 0.000 1.189 119 L CA -0.337 54.273 54.840 -0.384 0.000 0.813 119 L CB 0.800 42.602 42.059 -0.429 0.000 1.118 119 L HN 0.380 nan 8.230 nan 0.000 0.471 120 T N -2.548 111.893 114.554 -0.188 0.000 2.919 120 T HA 0.030 4.365 4.350 -0.024 0.000 0.302 120 T C 0.937 175.552 174.700 -0.142 0.000 1.031 120 T CA -0.591 61.425 62.100 -0.140 0.000 1.127 120 T CB 1.177 69.995 68.868 -0.082 0.000 0.952 120 T HN 0.601 nan 8.240 nan 0.000 0.540 121 E N 1.569 121.689 120.200 -0.134 0.000 2.164 121 E HA -0.250 4.086 4.350 -0.024 0.000 0.206 121 E C 1.837 178.404 176.600 -0.056 0.000 1.032 121 E CA 2.370 58.701 56.400 -0.114 0.000 0.832 121 E CB -0.261 29.390 29.700 -0.083 0.000 0.742 121 E HN 0.923 nan 8.360 nan 0.000 0.460 122 D N -0.431 119.951 120.400 -0.031 0.000 2.117 122 D HA -0.186 4.439 4.640 -0.024 0.000 0.198 122 D C 1.809 178.132 176.300 0.039 0.000 0.982 122 D CA 1.204 55.209 54.000 0.008 0.000 0.828 122 D CB -0.385 40.420 40.800 0.010 0.000 0.967 122 D HN 0.100 nan 8.370 nan 0.000 0.464 123 K N 0.705 121.119 120.400 0.024 0.000 2.103 123 K HA -0.046 4.259 4.320 -0.024 0.000 0.204 123 K C 2.222 178.902 176.600 0.132 0.000 1.052 123 K CA 0.802 57.133 56.287 0.075 0.000 0.945 123 K CB 0.043 32.567 32.500 0.039 0.000 0.722 123 K HN -0.040 nan 8.250 nan 0.000 0.443 124 K N 0.138 120.544 120.400 0.011 0.000 2.063 124 K HA -0.151 4.154 4.320 -0.024 0.000 0.208 124 K C 1.848 178.636 176.600 0.313 0.000 1.048 124 K CA 2.014 58.292 56.287 -0.016 0.000 0.928 124 K CB -0.071 32.239 32.500 -0.317 0.000 0.713 124 K HN 0.251 nan 8.250 nan 0.000 0.442 125 S N -0.573 115.247 115.700 0.200 0.000 2.436 125 S HA 0.032 4.488 4.470 -0.024 0.000 0.228 125 S C 2.002 176.749 174.600 0.245 0.000 1.014 125 S CA 0.563 58.904 58.200 0.234 0.000 0.950 125 S CB 0.174 63.452 63.200 0.131 0.000 0.784 125 S HN 0.327 nan 8.310 nan 0.000 0.504 126 A N 0.672 123.630 122.820 0.230 0.000 2.123 126 A HA 0.373 4.678 4.320 -0.024 0.000 0.214 126 A C 0.546 178.281 177.584 0.253 0.000 1.152 126 A CA -0.304 51.850 52.037 0.195 0.000 0.728 126 A CB -0.616 18.477 19.000 0.155 0.000 0.814 126 A HN 0.509 nan 8.150 nan 0.000 0.464 127 F N 1.823 121.904 119.950 0.218 0.000 2.563 127 F HA 0.342 4.855 4.527 -0.024 0.000 0.363 127 F C 0.507 176.414 175.800 0.177 0.000 1.123 127 F CA 0.189 58.337 58.000 0.245 0.000 1.307 127 F CB 0.535 39.779 39.000 0.408 0.000 1.115 127 F HN 0.036 nan 8.300 nan 0.000 0.592 128 R N 5.892 126.060 120.500 -0.552 0.000 2.628 128 R HA 0.320 4.646 4.340 -0.024 0.000 0.288 128 R C -1.906 174.128 176.300 -0.444 0.000 0.980 128 R CA -0.849 55.059 56.100 -0.320 0.000 0.891 128 R CB 1.662 31.861 30.300 -0.168 0.000 1.188 128 R HN 0.665 nan 8.270 nan 0.000 0.450 129 F N 3.069 122.891 119.950 -0.212 0.000 2.434 129 F HA 0.285 4.798 4.527 -0.023 0.000 0.367 129 F C -0.225 175.621 175.800 0.077 0.000 1.093 129 F CA -0.639 57.323 58.000 -0.063 0.000 1.085 129 F CB 0.466 39.488 39.000 0.036 0.000 1.322 129 F HN 0.469 nan 8.300 nan 0.000 0.452 130 H N 4.435 123.474 119.070 -0.052 0.000 2.552 130 H HA 0.266 4.808 4.556 -0.024 0.000 0.311 130 H C -1.160 174.233 175.328 0.109 0.000 1.071 130 H CA -0.694 55.389 56.048 0.058 0.000 1.307 130 H CB 0.633 30.366 29.762 -0.049 0.000 1.416 130 H HN 0.763 nan 8.280 nan 0.000 0.464 131 H N 4.700 124.037 119.070 0.444 0.000 2.459 131 H HA 0.293 4.835 4.556 -0.024 0.000 0.332 131 H C -1.121 174.318 175.328 0.185 0.000 1.094 131 H CA -0.689 55.537 56.048 0.296 0.000 1.224 131 H CB 0.662 30.663 29.762 0.397 0.000 1.449 131 H HN 0.491 nan 8.280 nan 0.000 0.484 132 I N 3.794 124.054 120.570 -0.515 0.000 2.359 132 I HA 0.299 4.454 4.170 -0.024 0.000 0.294 132 I C 0.320 176.098 176.117 -0.565 0.000 0.987 132 I CA 0.278 61.329 61.300 -0.414 0.000 1.225 132 I CB 1.319 39.105 38.000 -0.355 0.000 1.366 132 I HN 0.596 nan 8.210 nan 0.000 0.466 133 S N 3.145 118.692 115.700 -0.254 0.000 2.874 133 S HA 0.759 5.214 4.470 -0.024 0.000 0.318 133 S C -0.586 173.926 174.600 -0.147 0.000 1.109 133 S CA -0.383 57.696 58.200 -0.202 0.000 0.878 133 S CB 1.660 64.813 63.200 -0.079 0.000 1.307 133 S HN 0.662 nan 8.310 nan 0.000 0.592 134 T N 0.078 114.514 114.554 -0.197 0.000 2.907 134 T HA 0.376 4.711 4.350 -0.024 0.000 0.292 134 T C -0.110 174.391 174.700 -0.332 0.000 1.043 134 T CA -0.305 61.686 62.100 -0.181 0.000 1.003 134 T CB 1.166 69.971 68.868 -0.105 0.000 1.084 134 T HN 0.688 nan 8.240 nan 0.000 0.483 135 D N 1.981 122.231 120.400 -0.250 0.000 2.392 135 D HA -0.057 4.568 4.640 -0.024 0.000 0.228 135 D C 1.009 177.021 176.300 -0.480 0.000 1.003 135 D CA 0.703 54.486 54.000 -0.361 0.000 0.917 135 D CB -0.040 40.764 40.800 0.006 0.000 0.890 135 D HN 0.790 nan 8.370 nan 0.000 0.532 136 E N 0.101 120.109 120.200 -0.321 0.000 2.418 136 E HA -0.064 4.271 4.350 -0.024 0.000 0.197 136 E C 2.197 178.583 176.600 -0.357 0.000 1.026 136 E CA 0.675 56.940 56.400 -0.225 0.000 0.862 136 E CB 0.143 29.797 29.700 -0.077 0.000 0.799 136 E HN 0.412 nan 8.360 nan 0.000 0.518 137 V N -1.263 118.273 119.914 -0.629 0.000 2.626 137 V HA -0.239 3.867 4.120 -0.024 0.000 0.252 137 V C 1.733 177.404 176.094 -0.705 0.000 1.067 137 V CA 1.251 63.067 62.300 -0.807 0.000 1.081 137 V CB -0.887 30.149 31.823 -1.313 0.000 0.686 137 V HN 0.131 nan 8.190 nan 0.000 0.468 138 Y N 2.589 122.535 120.300 -0.589 0.000 2.421 138 Y HA 0.404 4.939 4.550 -0.024 0.000 0.292 138 Y C 2.072 177.820 175.900 -0.253 0.000 1.136 138 Y CA 0.391 58.189 58.100 -0.503 0.000 1.255 138 Y CB -1.128 36.708 38.460 -1.039 0.000 0.991 138 Y HN 0.589 nan 8.280 nan 0.000 0.552 139 G N -0.003 108.750 108.800 -0.077 0.000 2.509 139 G HA2 -0.253 3.693 3.960 -0.024 0.000 0.259 139 G HA3 -0.253 3.693 3.960 -0.024 0.000 0.259 139 G C -0.712 174.304 174.900 0.193 0.000 1.169 139 G CA -0.123 45.023 45.100 0.076 0.000 0.953 139 G HN 0.175 nan 8.290 nan 0.000 0.563 140 D N 0.685 121.149 120.400 0.108 0.000 2.253 140 D HA 0.595 5.220 4.640 -0.024 0.000 0.249 140 D C 0.411 176.490 176.300 -0.368 0.000 1.049 140 D CA -0.198 53.752 54.000 -0.085 0.000 0.929 140 D CB 1.406 42.172 40.800 -0.056 0.000 1.176 140 D HN 0.421 nan 8.370 nan 0.000 0.437 141 L N 1.985 122.885 121.223 -0.539 0.000 2.309 141 L HA 0.212 4.537 4.340 -0.024 0.000 0.282 141 L C 1.275 177.767 176.870 -0.630 0.000 1.036 141 L CA -0.679 53.748 54.840 -0.690 0.000 0.806 141 L CB 1.328 42.973 42.059 -0.690 0.000 1.220 141 L HN 0.387 nan 8.230 nan 0.000 0.429 142 H N 0.140 119.122 119.070 -0.146 0.000 2.595 142 H HA 0.178 4.720 4.556 -0.024 0.000 0.265 142 H C 0.766 176.022 175.328 -0.120 0.000 0.953 142 H CA 0.090 56.074 56.048 -0.107 0.000 1.197 142 H CB 0.955 30.678 29.762 -0.064 0.000 1.438 142 H HN 0.512 nan 8.280 nan 0.000 0.531 143 S N -0.480 115.164 115.700 -0.094 0.000 2.788 143 S HA 0.363 4.818 4.470 -0.024 0.000 0.291 143 S C 0.815 175.296 174.600 -0.199 0.000 1.061 143 S CA -0.321 57.807 58.200 -0.120 0.000 0.923 143 S CB 1.356 64.493 63.200 -0.105 0.000 1.339 143 S HN 0.165 nan 8.310 nan 0.000 0.591 144 T N 1.271 115.709 114.554 -0.194 0.000 3.231 144 T HA 0.224 4.560 4.350 -0.024 0.000 0.292 144 T C -0.584 173.956 174.700 -0.266 0.000 1.001 144 T CA -0.194 61.773 62.100 -0.221 0.000 0.920 144 T CB -0.046 68.741 68.868 -0.135 0.000 1.140 144 T HN 0.661 nan 8.240 nan 0.000 0.525 145 D N -0.004 120.216 120.400 -0.299 0.000 2.516 145 D HA 0.055 4.680 4.640 -0.024 0.000 0.241 145 D C -0.446 175.629 176.300 -0.376 0.000 1.246 145 D CA -0.286 53.549 54.000 -0.275 0.000 0.808 145 D CB 0.055 40.793 40.800 -0.103 0.000 1.147 145 D HN 0.308 nan 8.370 nan 0.000 0.527 146 D N 0.437 120.538 120.400 -0.499 0.000 2.163 146 D HA 0.467 5.093 4.640 -0.024 0.000 0.248 146 D C -0.552 175.288 176.300 -0.765 0.000 1.035 146 D CA -0.477 53.269 54.000 -0.425 0.000 0.872 146 D CB 0.910 41.548 40.800 -0.270 0.000 1.183 146 D HN -0.061 nan 8.370 nan 0.000 0.445 147 F N -0.353 119.458 119.950 -0.232 0.000 2.598 147 F HA 0.476 4.989 4.527 -0.025 0.000 0.327 147 F C -0.197 175.451 175.800 -0.254 0.000 1.057 147 F CA -1.301 56.528 58.000 -0.286 0.000 0.957 147 F CB 1.219 40.127 39.000 -0.153 0.000 1.278 147 F HN 0.084 nan 8.300 nan 0.000 0.484 148 F N 0.857 120.854 119.950 0.079 0.000 2.438 148 F HA 0.455 4.967 4.527 -0.025 0.000 0.356 148 F C 0.690 176.398 175.800 -0.153 0.000 1.099 148 F CA -0.941 56.985 58.000 -0.124 0.000 1.185 148 F CB 0.645 39.606 39.000 -0.065 0.000 1.115 148 F HN 0.362 nan 8.300 nan 0.000 0.526 149 T N -1.017 113.491 114.554 -0.077 0.000 2.940 149 T HA 0.385 4.720 4.350 -0.024 0.000 0.288 149 T C 0.700 175.283 174.700 -0.195 0.000 1.045 149 T CA -0.789 61.266 62.100 -0.075 0.000 1.018 149 T CB 1.531 70.383 68.868 -0.027 0.000 1.151 149 T HN 0.378 nan 8.240 nan 0.000 0.529 150 E N 0.019 120.196 120.200 -0.038 0.000 2.396 150 E HA -0.000 4.335 4.350 -0.024 0.000 0.200 150 E C 1.484 178.106 176.600 0.038 0.000 1.023 150 E CA 1.010 57.436 56.400 0.042 0.000 0.857 150 E CB -0.192 29.530 29.700 0.036 0.000 0.775 150 E HN 0.711 nan 8.360 nan 0.000 0.525 151 T N -0.236 114.303 114.554 -0.024 0.000 3.085 151 T HA 0.084 4.419 4.350 -0.024 0.000 0.264 151 T C 0.053 174.763 174.700 0.017 0.000 1.019 151 T CA -0.110 61.999 62.100 0.015 0.000 0.910 151 T CB 0.156 69.026 68.868 0.004 0.000 1.059 151 T HN 0.052 nan 8.240 nan 0.000 0.542 152 T N 4.889 119.397 114.554 -0.076 0.000 2.928 152 T HA 0.225 4.560 4.350 -0.024 0.000 0.305 152 T C -2.445 172.354 174.700 0.164 0.000 1.035 152 T CA -0.752 61.328 62.100 -0.034 0.000 1.145 152 T CB 0.780 69.493 68.868 -0.258 0.000 0.963 152 T HN 0.162 nan 8.240 nan 0.000 0.545 153 P HA 0.162 nan 4.420 nan 0.000 0.271 153 P C -0.628 176.936 177.300 0.440 0.000 1.218 153 P CA -0.515 62.751 63.100 0.276 0.000 0.780 153 P CB 0.259 32.070 31.700 0.184 0.000 0.901 154 Y N 1.086 121.496 120.300 0.185 0.000 2.425 154 Y HA 0.381 4.917 4.550 -0.024 0.000 0.331 154 Y C 1.063 177.036 175.900 0.121 0.000 1.157 154 Y CA -0.465 57.728 58.100 0.155 0.000 1.372 154 Y CB 0.213 38.758 38.460 0.141 0.000 1.253 154 Y HN 0.445 nan 8.280 nan 0.000 0.536 155 A N 5.300 128.223 122.820 0.173 0.000 3.464 155 A HA 0.331 4.636 4.320 -0.024 0.000 0.243 155 A C -2.860 174.757 177.584 0.056 0.000 1.100 155 A CA -1.202 50.915 52.037 0.133 0.000 0.957 155 A CB -0.205 18.886 19.000 0.152 0.000 1.340 155 A HN 0.411 nan 8.150 nan 0.000 0.645 156 P HA 0.136 nan 4.420 nan 0.000 0.267 156 P C 0.655 177.970 177.300 0.025 0.000 1.209 156 P CA 0.624 63.704 63.100 -0.032 0.000 0.763 156 P CB 1.513 33.176 31.700 -0.062 0.000 0.816 157 S N 0.981 116.701 115.700 0.034 0.000 2.486 157 S HA 0.051 4.506 4.470 -0.024 0.000 0.220 157 S C 0.975 175.604 174.600 0.048 0.000 1.011 157 S CA 0.183 58.416 58.200 0.055 0.000 0.921 157 S CB 0.057 63.301 63.200 0.075 0.000 0.785 157 S HN 0.720 nan 8.310 nan 0.000 0.517 158 S N 0.431 116.156 115.700 0.041 0.000 2.648 158 S HA 0.535 4.990 4.470 -0.024 0.000 0.305 158 S C -2.537 172.089 174.600 0.044 0.000 1.094 158 S CA -1.366 56.858 58.200 0.039 0.000 0.983 158 S CB 1.410 64.640 63.200 0.049 0.000 1.101 158 S HN -0.168 nan 8.310 nan 0.000 0.514 159 P HA -0.096 nan 4.420 nan 0.000 0.216 159 P C 1.058 178.419 177.300 0.102 0.000 1.150 159 P CA 1.080 64.216 63.100 0.059 0.000 0.837 159 P CB -0.175 31.458 31.700 -0.111 0.000 0.786 160 Y N 1.156 121.373 120.300 -0.139 0.000 2.184 160 Y HA -0.180 4.355 4.550 -0.024 0.000 0.290 160 Y C 2.436 178.350 175.900 0.025 0.000 1.129 160 Y CA 2.062 60.136 58.100 -0.043 0.000 1.144 160 Y CB -1.019 37.374 38.460 -0.112 0.000 0.995 160 Y HN -0.017 nan 8.280 nan 0.000 0.513 161 S N 0.686 116.292 115.700 -0.157 0.000 2.382 161 S HA -0.206 4.249 4.470 -0.024 0.000 0.228 161 S C 2.245 176.718 174.600 -0.212 0.000 1.027 161 S CA 1.049 59.089 58.200 -0.268 0.000 0.991 161 S CB -1.222 61.901 63.200 -0.128 0.000 0.823 161 S HN 0.561 nan 8.310 nan 0.000 0.469 162 A N 2.407 125.184 122.820 -0.073 0.000 1.908 162 A HA -0.072 4.233 4.320 -0.024 0.000 0.218 162 A C 2.577 180.153 177.584 -0.013 0.000 1.181 162 A CA 2.247 54.279 52.037 -0.009 0.000 0.627 162 A CB -1.331 17.711 19.000 0.070 0.000 0.818 162 A HN 0.877 nan 8.150 nan 0.000 0.445 163 S N -0.549 115.157 115.700 0.010 0.000 2.383 163 S HA -0.111 4.345 4.470 -0.024 0.000 0.227 163 S C 1.902 176.453 174.600 -0.082 0.000 1.026 163 S CA 1.237 59.452 58.200 0.025 0.000 0.981 163 S CB -0.248 63.080 63.200 0.213 0.000 0.818 163 S HN 0.495 nan 8.310 nan 0.000 0.472 164 K N 1.645 121.901 120.400 -0.240 0.000 2.057 164 K HA 0.144 4.449 4.320 -0.024 0.000 0.206 164 K C 2.588 179.097 176.600 -0.151 0.000 1.050 164 K CA 1.154 57.303 56.287 -0.231 0.000 0.935 164 K CB -0.809 31.431 32.500 -0.433 0.000 0.715 164 K HN 0.496 nan 8.250 nan 0.000 0.439 165 A N 1.440 124.134 122.820 -0.211 0.000 1.883 165 A HA -0.172 4.134 4.320 -0.024 0.000 0.217 165 A C 2.377 179.791 177.584 -0.283 0.000 1.186 165 A CA 2.148 54.055 52.037 -0.216 0.000 0.624 165 A CB -0.631 18.266 19.000 -0.173 0.000 0.822 165 A HN 0.239 nan 8.150 nan 0.000 0.444 166 S N 0.496 116.119 115.700 -0.129 0.000 2.370 166 S HA -0.206 4.250 4.470 -0.024 0.000 0.226 166 S C 2.374 176.948 174.600 -0.043 0.000 1.033 166 S CA 1.860 60.039 58.200 -0.035 0.000 1.011 166 S CB -0.567 62.651 63.200 0.031 0.000 0.852 166 S HN 0.935 nan 8.310 nan 0.000 0.457 167 S N 2.126 117.804 115.700 -0.037 0.000 2.368 167 S HA -0.177 4.278 4.470 -0.024 0.000 0.225 167 S C 1.383 175.882 174.600 -0.168 0.000 1.030 167 S CA 1.404 59.582 58.200 -0.038 0.000 0.999 167 S CB -0.644 62.627 63.200 0.118 0.000 0.844 167 S HN 0.309 nan 8.310 nan 0.000 0.459 168 D N 1.313 121.662 120.400 -0.085 0.000 2.123 168 D HA -0.102 4.523 4.640 -0.024 0.000 0.196 168 D C 1.968 178.249 176.300 -0.032 0.000 0.992 168 D CA 1.487 55.454 54.000 -0.054 0.000 0.833 168 D CB -0.562 40.290 40.800 0.087 0.000 0.954 168 D HN 0.516 nan 8.370 nan 0.000 0.455 169 H N 0.138 119.232 119.070 0.039 0.000 2.352 169 H HA -0.037 4.504 4.556 -0.024 0.000 0.299 169 H C 2.404 177.750 175.328 0.029 0.000 1.097 169 H CA 0.691 56.750 56.048 0.018 0.000 1.311 169 H CB -0.645 29.136 29.762 0.031 0.000 1.377 169 H HN 0.202 nan 8.280 nan 0.000 0.504 170 L N -0.203 121.091 121.223 0.117 0.000 2.083 170 L HA -0.126 4.200 4.340 -0.024 0.000 0.209 170 L C 2.655 179.528 176.870 0.005 0.000 1.083 170 L CA 0.580 55.464 54.840 0.072 0.000 0.752 170 L CB -0.507 41.443 42.059 -0.182 0.000 0.899 170 L HN 0.048 nan 8.230 nan 0.000 0.433 171 V N -0.061 119.758 119.914 -0.157 0.000 2.343 171 V HA -0.277 3.829 4.120 -0.024 0.000 0.247 171 V C 2.675 178.770 176.094 0.002 0.000 1.051 171 V CA 1.769 63.952 62.300 -0.194 0.000 1.036 171 V CB -0.640 31.016 31.823 -0.278 0.000 0.654 171 V HN 0.413 nan 8.190 nan 0.000 0.451 172 R N 0.117 120.651 120.500 0.056 0.000 2.066 172 R HA -0.077 4.248 4.340 -0.024 0.000 0.232 172 R C 2.450 178.810 176.300 0.099 0.000 1.131 172 R CA 1.434 57.580 56.100 0.076 0.000 0.955 172 R CB -0.646 29.697 30.300 0.072 0.000 0.851 172 R HN 0.519 nan 8.270 nan 0.000 0.432 173 A N 0.469 123.385 122.820 0.160 0.000 2.019 173 A HA -0.168 4.137 4.320 -0.024 0.000 0.219 173 A C 1.814 179.498 177.584 0.166 0.000 1.164 173 A CA 0.827 52.954 52.037 0.149 0.000 0.644 173 A CB -0.785 18.332 19.000 0.195 0.000 0.805 173 A HN 0.500 nan 8.150 nan 0.000 0.449 174 W N -0.821 120.456 121.300 -0.038 0.000 2.418 174 W HA -0.097 4.549 4.660 -0.024 0.000 0.292 174 W C 1.955 178.464 176.519 -0.016 0.000 1.213 174 W CA 1.087 58.451 57.345 0.032 0.000 1.283 174 W CB -0.088 29.326 29.460 -0.076 0.000 1.119 174 W HN 0.462 nan 8.180 nan 0.000 0.542 175 L N 1.202 122.493 121.223 0.114 0.000 2.005 175 L HA -0.131 4.194 4.340 -0.024 0.000 0.207 175 L C 2.497 179.357 176.870 -0.017 0.000 1.072 175 L CA 1.860 56.717 54.840 0.028 0.000 0.744 175 L CB -1.006 41.069 42.059 0.027 0.000 0.895 175 L HN -0.263 nan 8.230 nan 0.000 0.433 176 R N -0.583 119.894 120.500 -0.038 0.000 2.091 176 R HA -0.107 4.218 4.340 -0.024 0.000 0.238 176 R C 2.084 178.287 176.300 -0.163 0.000 1.136 176 R CA 1.914 57.966 56.100 -0.079 0.000 0.959 176 R CB -1.339 28.917 30.300 -0.074 0.000 0.856 176 R HN 0.471 nan 8.270 nan 0.000 0.437 177 T N -0.291 114.086 114.554 -0.294 0.000 2.814 177 T HA -0.030 4.305 4.350 -0.024 0.000 0.254 177 T C 1.284 175.600 174.700 -0.639 0.000 1.037 177 T CA 1.132 62.882 62.100 -0.582 0.000 1.143 177 T CB -0.172 68.118 68.868 -0.963 0.000 0.866 177 T HN 0.241 nan 8.240 nan 0.000 0.431 178 Y N 0.235 120.416 120.300 -0.199 0.000 2.449 178 Y HA 0.451 4.986 4.550 -0.024 0.000 0.254 178 Y C 1.948 177.863 175.900 0.025 0.000 1.140 178 Y CA -0.211 57.821 58.100 -0.112 0.000 1.272 178 Y CB 0.125 38.473 38.460 -0.186 0.000 1.114 178 Y HN 0.357 nan 8.280 nan 0.000 0.525 179 G N 0.551 109.408 108.800 0.096 0.000 2.176 179 G HA2 -0.308 3.637 3.960 -0.024 0.000 0.253 179 G HA3 -0.308 3.637 3.960 -0.024 0.000 0.253 179 G C 0.018 174.891 174.900 -0.044 0.000 0.979 179 G CA -0.027 45.155 45.100 0.136 0.000 0.641 179 G HN 0.222 nan 8.290 nan 0.000 0.530 180 L N 2.891 123.946 121.223 -0.280 0.000 2.584 180 L HA 0.417 4.742 4.340 -0.024 0.000 0.272 180 L C -1.573 175.128 176.870 -0.281 0.000 1.195 180 L CA -1.267 53.176 54.840 -0.661 0.000 0.920 180 L CB 0.206 42.023 42.059 -0.404 0.000 1.173 180 L HN -0.023 nan 8.230 nan 0.000 0.489 181 P HA 0.104 nan 4.420 nan 0.000 0.264 181 P C -0.828 176.511 177.300 0.065 0.000 1.537 181 P CA -0.169 62.935 63.100 0.007 0.000 1.189 181 P CB -0.468 31.303 31.700 0.119 0.000 1.687 182 T N 1.486 116.075 114.554 0.059 0.000 2.945 182 T HA 0.804 5.139 4.350 -0.024 0.000 0.286 182 T C -0.136 174.644 174.700 0.134 0.000 1.025 182 T CA -0.862 61.316 62.100 0.129 0.000 1.039 182 T CB 1.334 70.237 68.868 0.058 0.000 1.068 182 T HN 0.251 nan 8.240 nan 0.000 0.497 183 L N -0.231 121.108 121.223 0.194 0.000 2.465 183 L HA 0.837 5.162 4.340 -0.024 0.000 0.257 183 L C -1.640 175.384 176.870 0.257 0.000 0.988 183 L CA -1.457 53.480 54.840 0.162 0.000 0.827 183 L CB 1.872 43.991 42.059 0.101 0.000 1.397 183 L HN 0.668 nan 8.230 nan 0.000 0.410 184 I N 1.070 121.785 120.570 0.242 0.000 2.689 184 I HA 0.655 4.810 4.170 -0.024 0.000 0.299 184 I C -0.588 175.709 176.117 0.301 0.000 1.059 184 I CA -0.496 61.001 61.300 0.329 0.000 1.055 184 I CB 2.731 40.911 38.000 0.301 0.000 1.243 184 I HN 0.857 nan 8.210 nan 0.000 0.425 185 T N 0.757 115.511 114.554 0.333 0.000 2.886 185 T HA 0.580 4.916 4.350 -0.024 0.000 0.292 185 T C -0.906 173.906 174.700 0.186 0.000 1.012 185 T CA -0.993 61.289 62.100 0.303 0.000 0.982 185 T CB 1.539 70.632 68.868 0.374 0.000 1.018 185 T HN 0.500 nan 8.240 nan 0.000 0.451 186 N N 0.832 119.624 118.700 0.154 0.000 2.314 186 N HA 0.792 5.517 4.740 -0.024 0.000 0.304 186 N C -0.521 175.023 175.510 0.057 0.000 1.073 186 N CA -0.665 52.419 53.050 0.056 0.000 0.822 186 N CB 1.702 40.167 38.487 -0.038 0.000 1.280 186 N HN 1.117 nan 8.380 nan 0.000 0.489 187 C N -0.824 118.461 119.300 -0.025 0.000 3.236 187 C HA 0.868 5.314 4.460 -0.024 0.000 0.312 187 C C 0.427 175.379 174.990 -0.064 0.000 1.374 187 C CA -0.951 58.014 59.018 -0.088 0.000 1.455 187 C CB 0.869 28.381 27.740 -0.381 0.000 1.834 187 C HN 0.774 nan 8.230 nan 0.000 0.460 188 S N 0.350 116.014 115.700 -0.061 0.000 2.646 188 S HA 0.367 4.822 4.470 -0.024 0.000 0.273 188 S C -0.270 174.280 174.600 -0.083 0.000 1.168 188 S CA -0.488 57.688 58.200 -0.040 0.000 1.013 188 S CB -0.092 63.107 63.200 -0.002 0.000 1.098 188 S HN 0.871 nan 8.310 nan 0.000 0.544 189 N N 1.472 120.086 118.700 -0.143 0.000 2.447 189 N HA 0.072 4.797 4.740 -0.024 0.000 0.263 189 N C -0.412 175.202 175.510 0.174 0.000 1.226 189 N CA 0.178 53.170 53.050 -0.097 0.000 0.906 189 N CB 0.017 38.147 38.487 -0.596 0.000 1.060 189 N HN 0.498 nan 8.380 nan 0.000 0.468 190 N N 1.550 120.420 118.700 0.284 0.000 2.489 190 N HA 0.333 5.058 4.740 -0.024 0.000 0.284 190 N C -1.193 174.670 175.510 0.589 0.000 1.158 190 N CA -0.334 52.923 53.050 0.344 0.000 0.965 190 N CB 1.268 39.812 38.487 0.096 0.000 1.195 190 N HN 0.484 nan 8.380 nan 0.000 0.506 191 Y N -2.201 118.320 120.300 0.368 0.000 2.638 191 Y HA 0.720 5.256 4.550 -0.025 0.000 0.335 191 Y C -0.255 175.811 175.900 0.277 0.000 1.155 191 Y CA -0.697 57.572 58.100 0.282 0.000 1.046 191 Y CB 1.165 39.787 38.460 0.270 0.000 1.303 191 Y HN 0.759 nan 8.280 nan 0.000 0.460 192 G N 0.456 109.373 108.800 0.195 0.000 2.325 192 G HA2 0.254 4.200 3.960 -0.024 0.000 0.285 192 G HA3 0.254 4.200 3.960 -0.024 0.000 0.285 192 G C -3.416 171.483 174.900 -0.001 0.000 1.303 192 G CA -0.987 44.127 45.100 0.023 0.000 0.970 192 G HN 0.563 nan 8.290 nan 0.000 0.490 193 P HA 0.278 nan 4.420 nan 0.000 0.266 193 P C -0.276 176.495 177.300 -0.881 0.000 1.186 193 P CA 1.019 63.344 63.100 -1.291 0.000 0.767 193 P CB -0.174 30.730 31.700 -1.326 0.000 0.820 194 Y N -2.929 116.232 120.300 -1.898 0.000 4.079 194 Y HA -0.288 4.246 4.550 -0.026 0.000 0.223 194 Y C 0.852 176.555 175.900 -0.329 0.000 1.155 194 Y CA 0.782 58.053 58.100 -1.382 0.000 1.805 194 Y CB -2.880 35.068 38.460 -0.853 0.000 1.571 194 Y HN 0.528 nan 8.280 nan 0.000 0.654 195 H N 0.048 118.993 119.070 -0.208 0.000 2.580 195 H HA 0.262 4.803 4.556 -0.025 0.000 0.322 195 H C 0.317 175.848 175.328 0.339 0.000 1.082 195 H CA -1.030 54.820 56.048 -0.330 0.000 1.383 195 H CB 0.418 29.881 29.762 -0.498 0.000 1.450 195 H HN -0.044 nan 8.280 nan 0.000 0.505 196 F N 6.080 126.079 119.950 0.082 0.000 2.607 196 F HA -0.014 4.499 4.527 -0.023 0.000 0.374 196 F C -1.205 174.580 175.800 -0.025 0.000 1.104 196 F CA -2.097 55.980 58.000 0.128 0.000 1.296 196 F CB 0.502 39.529 39.000 0.045 0.000 1.085 196 F HN 0.617 nan 8.300 nan 0.000 0.584 197 P HA -0.217 nan 4.420 nan 0.000 0.217 197 P C 1.104 178.374 177.300 -0.050 0.000 1.148 197 P CA 1.670 64.779 63.100 0.016 0.000 0.828 197 P CB -0.067 31.653 31.700 0.034 0.000 0.783 198 E N -0.291 119.921 120.200 0.021 0.000 2.409 198 E HA -0.080 4.256 4.350 -0.024 0.000 0.198 198 E C 0.427 176.993 176.600 -0.057 0.000 1.024 198 E CA 0.710 57.112 56.400 0.004 0.000 0.861 198 E CB -0.535 29.212 29.700 0.079 0.000 0.788 198 E HN 0.255 nan 8.360 nan 0.000 0.521 199 K N 1.130 121.444 120.400 -0.144 0.000 2.258 199 K HA 0.084 4.390 4.320 -0.024 0.000 0.264 199 K C 1.302 177.790 176.600 -0.187 0.000 1.007 199 K CA -0.331 55.820 56.287 -0.227 0.000 0.941 199 K CB 1.290 33.431 32.500 -0.599 0.000 0.966 199 K HN 0.010 nan 8.250 nan 0.000 0.480 200 L N 2.402 123.573 121.223 -0.088 0.000 1.965 200 L HA -0.279 4.047 4.340 -0.024 0.000 0.226 200 L C 2.130 178.924 176.870 -0.128 0.000 1.083 200 L CA 1.947 56.756 54.840 -0.052 0.000 0.790 200 L CB -0.401 41.695 42.059 0.061 0.000 0.898 200 L HN 0.681 nan 8.230 nan 0.000 0.439 201 I N -0.528 119.959 120.570 -0.139 0.000 2.142 201 I HA -0.193 3.963 4.170 -0.024 0.000 0.240 201 I C -0.419 175.525 176.117 -0.288 0.000 1.078 201 I CA 1.466 62.634 61.300 -0.220 0.000 1.343 201 I CB -1.473 36.387 38.000 -0.233 0.000 1.046 201 I HN 0.340 nan 8.210 nan 0.000 0.405 202 P HA -0.180 nan 4.420 nan 0.000 0.216 202 P C 1.819 178.842 177.300 -0.460 0.000 1.150 202 P CA 1.205 63.965 63.100 -0.566 0.000 0.837 202 P CB -0.050 31.369 31.700 -0.470 0.000 0.786 203 L N -1.398 119.645 121.223 -0.300 0.000 2.012 203 L HA -0.156 4.169 4.340 -0.024 0.000 0.210 203 L C 2.288 179.023 176.870 -0.225 0.000 1.073 203 L CA 2.138 56.842 54.840 -0.226 0.000 0.748 203 L CB -1.370 40.604 42.059 -0.143 0.000 0.891 203 L HN -0.148 nan 8.230 nan 0.000 0.431 204 M N -0.550 118.922 119.600 -0.213 0.000 2.106 204 M HA -0.231 4.234 4.480 -0.024 0.000 0.259 204 M C 2.249 178.413 176.300 -0.227 0.000 1.068 204 M CA 1.773 56.958 55.300 -0.191 0.000 1.100 204 M CB -0.992 31.497 32.600 -0.185 0.000 1.351 204 M HN 0.271 nan 8.290 nan 0.000 0.404 205 I N -1.057 119.326 120.570 -0.312 0.000 2.179 205 I HA -0.305 3.850 4.170 -0.024 0.000 0.242 205 I C 2.034 177.956 176.117 -0.324 0.000 1.088 205 I CA 0.886 61.983 61.300 -0.339 0.000 1.357 205 I CB -0.525 37.212 38.000 -0.439 0.000 1.051 205 I HN 0.179 nan 8.210 nan 0.000 0.409 206 L N 0.564 121.545 121.223 -0.404 0.000 2.056 206 L HA -0.170 4.155 4.340 -0.024 0.000 0.207 206 L C 2.112 178.864 176.870 -0.197 0.000 1.078 206 L CA 1.863 56.467 54.840 -0.393 0.000 0.749 206 L CB -1.229 40.527 42.059 -0.504 0.000 0.901 206 L HN 0.248 nan 8.230 nan 0.000 0.433 207 N N -0.825 117.779 118.700 -0.161 0.000 2.166 207 N HA -0.188 4.537 4.740 -0.024 0.000 0.186 207 N C 1.804 177.290 175.510 -0.040 0.000 1.019 207 N CA 0.985 53.985 53.050 -0.083 0.000 0.856 207 N CB -0.044 38.396 38.487 -0.078 0.000 0.993 207 N HN 0.373 nan 8.380 nan 0.000 0.426 208 A N 1.391 124.178 122.820 -0.056 0.000 1.873 208 A HA -0.064 4.241 4.320 -0.024 0.000 0.215 208 A C 2.108 179.763 177.584 0.117 0.000 1.186 208 A CA 0.890 52.945 52.037 0.030 0.000 0.616 208 A CB -0.677 18.284 19.000 -0.066 0.000 0.823 208 A HN 0.186 nan 8.150 nan 0.000 0.442 209 L N -1.027 120.208 121.223 0.020 0.000 2.265 209 L HA -0.152 4.174 4.340 -0.024 0.000 0.215 209 L C 2.493 179.427 176.870 0.106 0.000 1.117 209 L CA 0.906 55.797 54.840 0.086 0.000 0.782 209 L CB -0.272 41.798 42.059 0.019 0.000 0.914 209 L HN 0.462 nan 8.230 nan 0.000 0.441 210 A N -0.741 122.116 122.820 0.062 0.000 2.345 210 A HA 0.374 4.679 4.320 -0.024 0.000 0.225 210 A C 1.520 179.132 177.584 0.045 0.000 1.243 210 A CA 0.462 52.534 52.037 0.059 0.000 0.875 210 A CB -0.195 18.831 19.000 0.043 0.000 0.929 210 A HN 0.422 nan 8.150 nan 0.000 0.502 211 G N 0.496 109.329 108.800 0.055 0.000 2.305 211 G HA2 -0.270 3.675 3.960 -0.024 0.000 0.287 211 G HA3 -0.270 3.675 3.960 -0.024 0.000 0.287 211 G C 0.031 174.935 174.900 0.006 0.000 1.036 211 G CA 0.750 45.866 45.100 0.027 0.000 0.887 211 G HN 0.608 nan 8.290 nan 0.000 0.505 212 K N -0.004 120.401 120.400 0.008 0.000 2.123 212 K HA 0.555 4.860 4.320 -0.024 0.000 0.248 212 K C 0.528 177.120 176.600 -0.013 0.000 0.969 212 K CA -0.695 55.587 56.287 -0.007 0.000 0.882 212 K CB 1.306 33.799 32.500 -0.011 0.000 1.080 212 K HN 0.099 nan 8.250 nan 0.000 0.441 213 S N 1.390 117.077 115.700 -0.022 0.000 2.549 213 S HA 0.028 4.483 4.470 -0.024 0.000 0.286 213 S C -0.062 174.507 174.600 -0.053 0.000 1.314 213 S CA -0.404 57.775 58.200 -0.035 0.000 1.062 213 S CB 0.112 63.288 63.200 -0.040 0.000 0.865 213 S HN 0.242 nan 8.310 nan 0.000 0.498 214 L N 6.201 127.382 121.223 -0.069 0.000 2.556 214 L HA 0.329 4.654 4.340 -0.024 0.000 0.245 214 L C -2.211 174.556 176.870 -0.172 0.000 1.174 214 L CA -2.568 52.213 54.840 -0.098 0.000 1.117 214 L CB -0.343 41.665 42.059 -0.085 0.000 1.409 214 L HN 0.318 nan 8.230 nan 0.000 0.411 215 P HA -0.009 nan 4.420 nan 0.000 0.260 215 P C -0.241 176.839 177.300 -0.366 0.000 1.207 215 P CA 0.246 63.154 63.100 -0.320 0.000 0.780 215 P CB 0.396 31.955 31.700 -0.236 0.000 0.789 216 V N 6.420 126.001 119.914 -0.556 0.000 2.304 216 V HA 0.174 4.279 4.120 -0.024 0.000 0.269 216 V C -0.001 175.783 176.094 -0.515 0.000 1.036 216 V CA -0.473 61.506 62.300 -0.534 0.000 0.840 216 V CB -0.652 30.677 31.823 -0.823 0.000 1.036 216 V HN 0.371 nan 8.190 nan 0.000 0.466 217 Y N 3.416 123.633 120.300 -0.138 0.000 2.299 217 Y HA 0.600 5.136 4.550 -0.025 0.000 0.326 217 Y C 1.328 177.225 175.900 -0.004 0.000 1.164 217 Y CA 1.492 59.562 58.100 -0.051 0.000 1.234 217 Y CB 1.386 39.831 38.460 -0.026 0.000 1.219 217 Y HN 0.856 nan 8.280 nan 0.000 0.497 218 G N 2.918 111.858 108.800 0.234 0.000 2.559 218 G HA2 -0.384 3.561 3.960 -0.024 0.000 0.282 218 G HA3 -0.384 3.561 3.960 -0.024 0.000 0.282 218 G C 0.452 175.474 174.900 0.204 0.000 1.177 218 G CA 0.665 45.875 45.100 0.184 0.000 0.960 218 G HN 0.838 nan 8.290 nan 0.000 0.540 219 N N 1.086 119.891 118.700 0.175 0.000 2.159 219 N HA 0.450 5.176 4.740 -0.024 0.000 0.217 219 N C 1.151 176.764 175.510 0.172 0.000 1.223 219 N CA 0.759 53.945 53.050 0.227 0.000 0.896 219 N CB 1.144 39.718 38.487 0.144 0.000 1.064 219 N HN 2.026 nan 8.380 nan 0.000 0.518 220 G N 1.541 110.398 108.800 0.095 0.000 2.351 220 G HA2 -0.295 3.650 3.960 -0.024 0.000 0.297 220 G HA3 -0.295 3.650 3.960 -0.024 0.000 0.297 220 G C 0.111 175.049 174.900 0.063 0.000 1.054 220 G CA 0.053 45.181 45.100 0.047 0.000 1.123 220 G HN 0.474 nan 8.290 nan 0.000 0.512 221 Q N -1.114 118.729 119.800 0.072 0.000 2.159 221 Q HA 0.137 4.463 4.340 -0.024 0.000 0.217 221 Q C 1.009 177.045 176.000 0.060 0.000 0.818 221 Q CA -0.257 55.582 55.803 0.060 0.000 1.008 221 Q CB 0.751 29.522 28.738 0.055 0.000 1.148 221 Q HN 0.782 nan 8.270 nan 0.000 0.491 222 Q N 1.417 121.263 119.800 0.077 0.000 2.313 222 Q HA 0.207 4.532 4.340 -0.024 0.000 0.266 222 Q C -0.860 175.196 176.000 0.092 0.000 0.989 222 Q CA 0.185 56.043 55.803 0.092 0.000 0.890 222 Q CB 0.580 29.380 28.738 0.104 0.000 1.200 222 Q HN 0.231 nan 8.270 nan 0.000 0.396 223 I N 3.780 124.402 120.570 0.086 0.000 2.437 223 I HA 0.489 4.644 4.170 -0.024 0.000 0.298 223 I C -0.109 176.055 176.117 0.078 0.000 0.984 223 I CA -0.404 60.934 61.300 0.063 0.000 1.214 223 I CB 1.690 39.699 38.000 0.014 0.000 1.365 223 I HN 0.624 nan 8.210 nan 0.000 0.469 224 R N 2.799 123.310 120.500 0.017 0.000 2.663 224 R HA 0.252 4.577 4.340 -0.024 0.000 0.267 224 R C -1.704 174.478 176.300 -0.197 0.000 1.038 224 R CA -0.710 55.315 56.100 -0.125 0.000 0.886 224 R CB 1.598 31.695 30.300 -0.339 0.000 1.249 224 R HN 0.583 nan 8.270 nan 0.000 0.463 225 D N 1.582 121.853 120.400 -0.215 0.000 2.198 225 D HA 0.178 4.803 4.640 -0.024 0.000 0.245 225 D C -1.111 175.021 176.300 -0.279 0.000 1.079 225 D CA -0.112 53.834 54.000 -0.092 0.000 0.854 225 D CB 0.741 41.573 40.800 0.053 0.000 1.148 225 D HN 0.293 nan 8.370 nan 0.000 0.456 226 W N 4.057 125.488 121.300 0.219 0.000 2.475 226 W HA 0.386 5.032 4.660 -0.024 0.000 0.317 226 W C -0.330 176.460 176.519 0.451 0.000 1.046 226 W CA -1.006 56.552 57.345 0.355 0.000 1.215 226 W CB 1.328 31.026 29.460 0.397 0.000 1.335 226 W HN 0.208 nan 8.180 nan 0.000 0.471 227 L N 4.922 126.502 121.223 0.596 0.000 2.313 227 L HA 0.461 4.787 4.340 -0.024 0.000 0.283 227 L C -0.998 176.002 176.870 0.217 0.000 1.013 227 L CA -1.043 54.004 54.840 0.345 0.000 0.816 227 L CB 0.443 42.547 42.059 0.075 0.000 1.236 227 L HN 0.382 nan 8.230 nan 0.000 0.419 228 Y N 4.382 124.621 120.300 -0.102 0.000 2.496 228 Y HA 0.101 4.635 4.550 -0.026 0.000 0.334 228 Y C 1.207 176.922 175.900 -0.308 0.000 1.080 228 Y CA 0.605 58.414 58.100 -0.486 0.000 1.355 228 Y CB 1.282 39.546 38.460 -0.328 0.000 1.193 228 Y HN 0.610 nan 8.280 nan 0.000 0.523 229 V N 5.696 125.139 119.914 -0.786 0.000 2.313 229 V HA -0.347 3.758 4.120 -0.024 0.000 0.253 229 V C 1.716 177.439 176.094 -0.618 0.000 1.070 229 V CA 2.895 64.766 62.300 -0.715 0.000 1.057 229 V CB -0.158 31.108 31.823 -0.929 0.000 0.653 229 V HN 0.958 nan 8.190 nan 0.000 0.450 230 E N -1.075 118.638 120.200 -0.812 0.000 2.152 230 E HA -0.187 4.149 4.350 -0.024 0.000 0.192 230 E C 1.907 178.363 176.600 -0.241 0.000 0.983 230 E CA 1.202 57.337 56.400 -0.441 0.000 0.818 230 E CB -0.132 29.398 29.700 -0.285 0.000 0.758 230 E HN 0.640 nan 8.360 nan 0.000 0.467 231 D N -0.273 120.057 120.400 -0.116 0.000 2.149 231 D HA -0.134 4.491 4.640 -0.024 0.000 0.201 231 D C 1.703 177.961 176.300 -0.070 0.000 0.972 231 D CA 0.884 54.856 54.000 -0.048 0.000 0.835 231 D CB -0.227 40.598 40.800 0.043 0.000 0.966 231 D HN 0.330 nan 8.370 nan 0.000 0.476 232 H N 0.225 119.165 119.070 -0.218 0.000 2.319 232 H HA -0.107 4.435 4.556 -0.024 0.000 0.299 232 H C 1.902 177.082 175.328 -0.246 0.000 1.092 232 H CA 1.313 57.236 56.048 -0.209 0.000 1.302 232 H CB 0.322 29.940 29.762 -0.240 0.000 1.373 232 H HN 0.082 nan 8.280 nan 0.000 0.497 233 A N 1.157 123.754 122.820 -0.372 0.000 1.902 233 A HA -0.181 4.124 4.320 -0.024 0.000 0.217 233 A C 2.453 179.719 177.584 -0.528 0.000 1.181 233 A CA 1.434 53.194 52.037 -0.461 0.000 0.623 233 A CB -0.564 18.179 19.000 -0.429 0.000 0.818 233 A HN 0.410 nan 8.150 nan 0.000 0.443 234 R N -0.832 119.294 120.500 -0.622 0.000 2.081 234 R HA -0.090 4.236 4.340 -0.024 0.000 0.235 234 R C 2.462 178.593 176.300 -0.281 0.000 1.131 234 R CA 1.181 56.841 56.100 -0.732 0.000 0.960 234 R CB -0.372 29.638 30.300 -0.483 0.000 0.856 234 R HN 0.524 nan 8.270 nan 0.000 0.436 235 A N 0.881 123.602 122.820 -0.165 0.000 1.933 235 A HA -0.129 4.177 4.320 -0.024 0.000 0.218 235 A C 2.117 179.684 177.584 -0.028 0.000 1.175 235 A CA 1.078 53.080 52.037 -0.059 0.000 0.628 235 A CB -0.456 18.553 19.000 0.014 0.000 0.814 235 A HN 0.218 nan 8.150 nan 0.000 0.444 236 L N -2.257 118.943 121.223 -0.038 0.000 2.083 236 L HA -0.187 4.138 4.340 -0.024 0.000 0.209 236 L C 2.582 179.505 176.870 0.089 0.000 1.083 236 L CA 1.716 56.586 54.840 0.050 0.000 0.752 236 L CB -0.595 41.386 42.059 -0.129 0.000 0.899 236 L HN 0.600 nan 8.230 nan 0.000 0.433 237 Y N -0.346 119.907 120.300 -0.079 0.000 2.293 237 Y HA -0.293 4.243 4.550 -0.023 0.000 0.291 237 Y C 2.712 178.606 175.900 -0.010 0.000 1.137 237 Y CA 1.428 59.530 58.100 0.003 0.000 1.202 237 Y CB -0.387 38.140 38.460 0.111 0.000 0.990 237 Y HN 0.260 nan 8.280 nan 0.000 0.537 238 C N -0.995 118.316 119.300 0.017 0.000 2.432 238 C HA -0.135 4.310 4.460 -0.024 0.000 0.277 238 C C 2.649 177.518 174.990 -0.201 0.000 1.249 238 C CA 1.452 60.422 59.018 -0.080 0.000 1.725 238 C CB -1.363 26.350 27.740 -0.045 0.000 2.028 238 C HN 0.455 nan 8.230 nan 0.000 0.477 239 V N 1.688 121.469 119.914 -0.222 0.000 2.287 239 V HA -0.189 3.916 4.120 -0.024 0.000 0.248 239 V C 2.946 178.847 176.094 -0.322 0.000 1.053 239 V CA 2.442 64.528 62.300 -0.357 0.000 1.027 239 V CB -1.331 30.255 31.823 -0.394 0.000 0.646 239 V HN 0.711 nan 8.190 nan 0.000 0.447 240 A N 0.205 122.876 122.820 -0.248 0.000 1.972 240 A HA -0.195 4.111 4.320 -0.024 0.000 0.219 240 A C 2.359 179.799 177.584 -0.240 0.000 1.169 240 A CA 2.418 54.338 52.037 -0.194 0.000 0.635 240 A CB -0.671 18.335 19.000 0.010 0.000 0.810 240 A HN 0.666 nan 8.150 nan 0.000 0.446 241 T N -4.812 109.541 114.554 -0.336 0.000 3.037 241 T HA 0.072 4.408 4.350 -0.024 0.000 0.252 241 T C 1.281 175.871 174.700 -0.184 0.000 1.073 241 T CA 1.474 63.388 62.100 -0.310 0.000 1.091 241 T CB -0.087 68.467 68.868 -0.523 0.000 0.935 241 T HN 0.590 nan 8.240 nan 0.000 0.488 242 T N -1.509 112.940 114.554 -0.175 0.000 3.087 242 T HA 0.456 4.792 4.350 -0.024 0.000 0.283 242 T C 0.977 175.612 174.700 -0.109 0.000 0.956 242 T CA 0.057 62.089 62.100 -0.112 0.000 0.894 242 T CB 0.025 68.835 68.868 -0.095 0.000 1.160 242 T HN 0.425 nan 8.240 nan 0.000 0.532 243 G N 0.982 109.691 108.800 -0.153 0.000 2.572 243 G HA2 0.468 4.413 3.960 -0.024 0.000 0.261 243 G HA3 0.468 4.413 3.960 -0.024 0.000 0.261 243 G C -0.804 174.112 174.900 0.026 0.000 1.197 243 G CA -0.749 44.274 45.100 -0.127 0.000 0.870 243 G HN 0.450 nan 8.290 nan 0.000 0.548 244 K N 0.589 121.088 120.400 0.166 0.000 2.227 244 K HA 0.348 4.653 4.320 -0.024 0.000 0.280 244 K C 0.133 176.804 176.600 0.118 0.000 1.041 244 K CA -0.568 55.800 56.287 0.136 0.000 0.905 244 K CB 1.078 33.675 32.500 0.162 0.000 1.068 244 K HN 0.206 nan 8.250 nan 0.000 0.470 245 V N 3.652 123.615 119.914 0.082 0.000 2.644 245 V HA -0.012 4.094 4.120 -0.024 0.000 0.305 245 V C 1.412 177.544 176.094 0.063 0.000 1.053 245 V CA 1.756 64.101 62.300 0.075 0.000 1.186 245 V CB 0.485 32.354 31.823 0.076 0.000 0.895 245 V HN 1.188 nan 8.190 nan 0.000 0.490 246 G N 3.274 112.110 108.800 0.060 0.000 2.176 246 G HA2 -0.178 3.767 3.960 -0.024 0.000 0.253 246 G HA3 -0.178 3.767 3.960 -0.024 0.000 0.253 246 G C 0.112 175.020 174.900 0.013 0.000 0.979 246 G CA 0.136 45.260 45.100 0.040 0.000 0.641 246 G HN 0.623 nan 8.290 nan 0.000 0.530 247 E N 0.145 120.347 120.200 0.003 0.000 2.280 247 E HA 0.658 4.993 4.350 -0.024 0.000 0.261 247 E C -0.183 176.330 176.600 -0.144 0.000 1.088 247 E CA -0.092 56.229 56.400 -0.131 0.000 0.915 247 E CB 1.192 30.731 29.700 -0.268 0.000 1.141 247 E HN 0.108 nan 8.360 nan 0.000 0.433 248 T N 1.239 115.614 114.554 -0.298 0.000 2.841 248 T HA 0.532 4.867 4.350 -0.024 0.000 0.283 248 T C -1.203 173.284 174.700 -0.355 0.000 1.000 248 T CA -0.486 61.529 62.100 -0.142 0.000 0.977 248 T CB 0.321 69.199 68.868 0.017 0.000 0.979 248 T HN 0.206 nan 8.240 nan 0.000 0.446 249 Y N 1.947 122.306 120.300 0.098 0.000 2.346 249 Y HA 0.420 4.955 4.550 -0.024 0.000 0.332 249 Y C 0.302 176.274 175.900 0.120 0.000 0.985 249 Y CA -1.267 56.888 58.100 0.092 0.000 1.112 249 Y CB 1.253 39.746 38.460 0.056 0.000 1.170 249 Y HN 0.459 nan 8.280 nan 0.000 0.447 250 N N 3.480 122.341 118.700 0.268 0.000 2.530 250 N HA 0.456 5.182 4.740 -0.024 0.000 0.273 250 N C -0.881 174.749 175.510 0.199 0.000 1.173 250 N CA -0.037 53.153 53.050 0.232 0.000 0.967 250 N CB 0.926 39.545 38.487 0.221 0.000 1.109 250 N HN 0.565 nan 8.380 nan 0.000 0.453 251 I N 0.484 121.139 120.570 0.142 0.000 2.447 251 I HA 0.517 4.672 4.170 -0.024 0.000 0.287 251 I C 0.573 176.722 176.117 0.053 0.000 1.023 251 I CA -0.743 60.610 61.300 0.088 0.000 1.083 251 I CB 1.923 39.953 38.000 0.050 0.000 1.245 251 I HN 0.388 nan 8.210 nan 0.000 0.434 252 G N 2.662 111.529 108.800 0.112 0.000 2.680 252 G HA2 0.509 4.454 3.960 -0.024 0.000 0.290 252 G HA3 0.509 4.454 3.960 -0.024 0.000 0.290 252 G C 0.433 175.430 174.900 0.161 0.000 1.355 252 G CA -0.484 44.698 45.100 0.138 0.000 0.903 252 G HN 0.667 nan 8.290 nan 0.000 0.474 253 G N -1.669 107.246 108.800 0.191 0.000 2.985 253 G HA2 0.231 4.177 3.960 -0.024 0.000 0.209 253 G HA3 0.231 4.177 3.960 -0.024 0.000 0.209 253 G C 0.667 175.725 174.900 0.263 0.000 1.165 253 G CA 0.511 45.743 45.100 0.220 0.000 0.776 253 G HN 0.973 nan 8.290 nan 0.000 0.541 254 H N -0.954 118.173 119.070 0.095 0.000 2.903 254 H HA -0.200 4.341 4.556 -0.024 0.000 0.285 254 H C 0.257 175.629 175.328 0.074 0.000 1.231 254 H CA 0.483 56.564 56.048 0.055 0.000 1.135 254 H CB -1.675 28.112 29.762 0.041 0.000 1.328 254 H HN 0.743 nan 8.280 nan 0.000 0.388 255 N N 0.030 118.855 118.700 0.209 0.000 2.853 255 N HA 0.552 5.277 4.740 -0.024 0.000 0.258 255 N C -1.393 174.191 175.510 0.124 0.000 1.444 255 N CA -0.961 52.184 53.050 0.158 0.000 0.837 255 N CB 1.997 40.591 38.487 0.178 0.000 1.489 255 N HN 0.235 nan 8.380 nan 0.000 0.529 256 E N -0.603 119.641 120.200 0.074 0.000 2.281 256 E HA 0.450 4.786 4.350 -0.024 0.000 0.266 256 E C -1.529 175.053 176.600 -0.030 0.000 0.893 256 E CA -0.621 55.806 56.400 0.045 0.000 0.798 256 E CB 1.460 31.204 29.700 0.073 0.000 1.245 256 E HN 0.401 nan 8.360 nan 0.000 0.410 257 R N 1.905 122.375 120.500 -0.050 0.000 2.621 257 R HA 0.384 4.710 4.340 -0.024 0.000 0.284 257 R C -1.185 175.098 176.300 -0.029 0.000 0.998 257 R CA -0.687 55.314 56.100 -0.165 0.000 0.895 257 R CB 1.295 31.227 30.300 -0.613 0.000 1.195 257 R HN 0.263 nan 8.270 nan 0.000 0.450 258 K N 1.355 121.730 120.400 -0.041 0.000 2.185 258 K HA 0.241 4.547 4.320 -0.024 0.000 0.271 258 K C 0.737 177.356 176.600 0.032 0.000 1.013 258 K CA -0.318 55.981 56.287 0.019 0.000 0.943 258 K CB 0.897 33.405 32.500 0.013 0.000 0.998 258 K HN 0.567 nan 8.250 nan 0.000 0.468 259 N N 1.195 119.941 118.700 0.075 0.000 2.060 259 N HA -0.262 4.463 4.740 -0.024 0.000 0.195 259 N C 1.770 177.287 175.510 0.013 0.000 1.028 259 N CA 1.130 54.221 53.050 0.069 0.000 0.861 259 N CB -0.136 38.396 38.487 0.075 0.000 1.029 259 N HN 0.446 nan 8.380 nan 0.000 0.428 260 L N 1.419 122.645 121.223 0.006 0.000 2.079 260 L HA -0.208 4.117 4.340 -0.024 0.000 0.210 260 L C 1.542 178.412 176.870 0.000 0.000 1.081 260 L CA 1.638 56.473 54.840 -0.008 0.000 0.752 260 L CB -0.281 41.791 42.059 0.022 0.000 0.896 260 L HN 0.088 nan 8.230 nan 0.000 0.433 261 D N -0.640 119.760 120.400 -0.001 0.000 2.092 261 D HA -0.200 4.426 4.640 -0.024 0.000 0.193 261 D C 2.311 178.641 176.300 0.050 0.000 0.994 261 D CA 1.827 55.828 54.000 0.002 0.000 0.828 261 D CB -0.421 40.334 40.800 -0.074 0.000 0.963 261 D HN 0.245 nan 8.370 nan 0.000 0.450 262 V N 0.635 120.571 119.914 0.036 0.000 2.231 262 V HA -0.249 3.857 4.120 -0.024 0.000 0.250 262 V C 2.580 178.664 176.094 -0.016 0.000 1.058 262 V CA 1.742 64.091 62.300 0.082 0.000 1.022 262 V CB -0.746 31.049 31.823 -0.046 0.000 0.640 262 V HN 0.089 nan 8.190 nan 0.000 0.445 263 V N -0.537 119.349 119.914 -0.046 0.000 2.287 263 V HA -0.318 3.788 4.120 -0.024 0.000 0.248 263 V C 2.485 178.549 176.094 -0.050 0.000 1.053 263 V CA 2.672 64.929 62.300 -0.072 0.000 1.027 263 V CB -0.387 31.386 31.823 -0.083 0.000 0.646 263 V HN 0.668 nan 8.190 nan 0.000 0.447 264 E N -0.915 119.274 120.200 -0.018 0.000 2.110 264 E HA -0.199 4.136 4.350 -0.024 0.000 0.193 264 E C 2.182 178.781 176.600 -0.001 0.000 0.988 264 E CA 1.806 58.206 56.400 0.001 0.000 0.804 264 E CB -0.187 29.525 29.700 0.020 0.000 0.745 264 E HN 0.676 nan 8.360 nan 0.000 0.458 265 T N 1.031 115.590 114.554 0.008 0.000 2.788 265 T HA -0.125 4.211 4.350 -0.024 0.000 0.268 265 T C 1.894 176.551 174.700 -0.071 0.000 1.044 265 T CA 0.812 62.912 62.100 -0.001 0.000 1.139 265 T CB -0.104 68.803 68.868 0.065 0.000 0.867 265 T HN 0.136 nan 8.240 nan 0.000 0.454 266 I N 0.618 121.124 120.570 -0.107 0.000 2.179 266 I HA -0.194 3.962 4.170 -0.024 0.000 0.242 266 I C 2.686 178.702 176.117 -0.168 0.000 1.088 266 I CA 0.866 62.071 61.300 -0.159 0.000 1.357 266 I CB -0.413 37.478 38.000 -0.182 0.000 1.051 266 I HN 0.328 nan 8.210 nan 0.000 0.409 267 C N 0.466 119.695 119.300 -0.118 0.000 2.413 267 C HA -0.170 4.276 4.460 -0.024 0.000 0.277 267 C C 2.750 177.715 174.990 -0.042 0.000 1.228 267 C CA 0.771 59.739 59.018 -0.083 0.000 1.731 267 C CB -0.972 26.799 27.740 0.050 0.000 2.042 267 C HN 0.475 nan 8.230 nan 0.000 0.468 268 E N 0.490 120.684 120.200 -0.010 0.000 2.160 268 E HA -0.110 4.225 4.350 -0.024 0.000 0.195 268 E C 2.036 178.629 176.600 -0.012 0.000 0.991 268 E CA 0.971 57.380 56.400 0.015 0.000 0.810 268 E CB -0.416 29.293 29.700 0.014 0.000 0.742 268 E HN 0.632 nan 8.360 nan 0.000 0.466 269 L N -0.508 120.676 121.223 -0.066 0.000 2.131 269 L HA -0.044 4.281 4.340 -0.024 0.000 0.206 269 L C 2.327 179.137 176.870 -0.101 0.000 1.087 269 L CA 0.372 55.168 54.840 -0.074 0.000 0.767 269 L CB -0.115 41.886 42.059 -0.096 0.000 0.917 269 L HN 0.126 nan 8.230 nan 0.000 0.441 270 L N -0.792 120.298 121.223 -0.221 0.000 2.093 270 L HA -0.158 4.167 4.340 -0.024 0.000 0.208 270 L C 2.534 179.326 176.870 -0.129 0.000 1.085 270 L CA 0.806 55.427 54.840 -0.364 0.000 0.755 270 L CB -0.410 41.057 42.059 -0.986 0.000 0.904 270 L HN 0.234 nan 8.230 nan 0.000 0.435 271 E N 0.047 120.276 120.200 0.049 0.000 2.209 271 E HA -0.278 4.058 4.350 -0.024 0.000 0.196 271 E C 1.862 178.561 176.600 0.164 0.000 0.993 271 E CA 1.369 57.949 56.400 0.300 0.000 0.819 271 E CB 0.144 30.012 29.700 0.279 0.000 0.745 271 E HN 0.608 nan 8.360 nan 0.000 0.477 272 E N -0.199 120.049 120.200 0.081 0.000 2.251 272 E HA -0.005 4.330 4.350 -0.024 0.000 0.194 272 E C 2.013 178.638 176.600 0.042 0.000 0.964 272 E CA 0.031 56.465 56.400 0.056 0.000 0.868 272 E CB 0.207 29.926 29.700 0.032 0.000 0.828 272 E HN 0.139 nan 8.360 nan 0.000 0.481 273 L N 0.284 121.522 121.223 0.024 0.000 2.298 273 L HA 0.299 4.624 4.340 -0.024 0.000 0.209 273 L C 1.192 178.082 176.870 0.034 0.000 1.084 273 L CA 0.520 55.370 54.840 0.018 0.000 0.816 273 L CB 0.418 42.477 42.059 -0.001 0.000 0.967 273 L HN 0.072 nan 8.230 nan 0.000 0.460 274 A N -0.120 122.730 122.820 0.049 0.000 3.215 274 A HA 0.402 4.708 4.320 -0.024 0.000 0.320 274 A C -1.813 175.896 177.584 0.208 0.000 1.084 274 A CA -1.060 51.041 52.037 0.106 0.000 0.969 274 A CB -0.224 18.827 19.000 0.085 0.000 1.064 274 A HN -0.028 nan 8.150 nan 0.000 0.513 275 P HA -0.176 nan 4.420 nan 0.000 0.218 275 P C 0.116 177.465 177.300 0.082 0.000 1.148 275 P CA 1.060 64.230 63.100 0.117 0.000 0.822 275 P CB -0.345 31.396 31.700 0.068 0.000 0.784 276 N N 0.915 119.662 118.700 0.078 0.000 2.892 276 N HA 0.071 4.797 4.740 -0.024 0.000 0.300 276 N C -0.116 175.425 175.510 0.051 0.000 1.211 276 N CA -0.309 52.769 53.050 0.047 0.000 1.158 276 N CB -0.323 38.192 38.487 0.045 0.000 1.455 276 N HN 0.116 nan 8.380 nan 0.000 0.524 277 K N 1.697 122.080 120.400 -0.028 0.000 2.455 277 K HA 0.039 4.344 4.320 -0.024 0.000 0.269 277 K C -1.654 174.912 176.600 -0.057 0.000 0.972 277 K CA -0.617 55.583 56.287 -0.144 0.000 0.938 277 K CB -0.033 32.268 32.500 -0.331 0.000 0.931 277 K HN 0.220 nan 8.250 nan 0.000 0.507 278 P HA -0.055 nan 4.420 nan 0.000 0.285 278 P C -0.844 176.479 177.300 0.038 0.000 1.282 278 P CA -0.056 63.056 63.100 0.019 0.000 0.778 278 P CB 0.240 31.950 31.700 0.018 0.000 1.222 279 H N -0.313 118.735 119.070 -0.036 0.000 2.944 279 H HA 0.395 4.937 4.556 -0.024 0.000 0.278 279 H C 0.919 176.219 175.328 -0.046 0.000 1.083 279 H CA 0.460 56.486 56.048 -0.038 0.000 1.479 279 H CB -1.278 28.471 29.762 -0.021 0.000 1.486 279 H HN 0.712 nan 8.280 nan 0.000 0.493 280 G N 3.873 112.654 108.800 -0.032 0.000 2.291 280 G HA2 -0.148 3.798 3.960 -0.024 0.000 0.271 280 G HA3 -0.148 3.798 3.960 -0.024 0.000 0.271 280 G C -0.831 173.983 174.900 -0.142 0.000 1.099 280 G CA 0.213 45.216 45.100 -0.161 0.000 0.919 280 G HN 0.699 nan 8.290 nan 0.000 0.496 281 V N -0.306 119.530 119.914 -0.130 0.000 2.498 281 V HA 0.648 4.753 4.120 -0.024 0.000 0.283 281 V C 0.945 176.886 176.094 -0.255 0.000 1.015 281 V CA 0.123 62.314 62.300 -0.182 0.000 0.867 281 V CB 0.794 32.495 31.823 -0.204 0.000 1.025 281 V HN 0.898 nan 8.190 nan 0.000 0.441 282 A N 3.549 126.218 122.820 -0.252 0.000 1.855 282 A HA 0.147 4.452 4.320 -0.024 0.000 0.213 282 A C 0.681 177.838 177.584 -0.711 0.000 1.195 282 A CA 1.224 53.014 52.037 -0.411 0.000 0.610 282 A CB -0.065 18.771 19.000 -0.274 0.000 0.837 282 A HN 0.814 nan 8.150 nan 0.000 0.444 283 H N -4.036 114.939 119.070 -0.158 0.000 2.717 283 H HA 0.475 5.017 4.556 -0.024 0.000 0.366 283 H C -0.246 175.000 175.328 -0.138 0.000 1.132 283 H CA -0.650 55.315 56.048 -0.138 0.000 1.180 283 H CB 1.180 30.921 29.762 -0.035 0.000 1.678 283 H HN 0.180 nan 8.280 nan 0.000 0.537 284 Y N 1.296 121.666 120.300 0.116 0.000 2.274 284 Y HA -0.171 4.364 4.550 -0.025 0.000 0.290 284 Y C 2.132 178.054 175.900 0.037 0.000 1.145 284 Y CA 1.097 59.225 58.100 0.047 0.000 1.203 284 Y CB -0.073 38.403 38.460 0.028 0.000 0.984 284 Y HN 0.491 nan 8.280 nan 0.000 0.533 285 R N 0.017 120.638 120.500 0.201 0.000 2.096 285 R HA -0.149 4.176 4.340 -0.024 0.000 0.235 285 R C 1.023 177.376 176.300 0.089 0.000 1.127 285 R CA 1.530 57.699 56.100 0.116 0.000 0.968 285 R CB -0.622 29.729 30.300 0.085 0.000 0.861 285 R HN 0.348 nan 8.270 nan 0.000 0.440 286 D N 1.019 121.473 120.400 0.090 0.000 2.392 286 D HA -0.080 4.546 4.640 -0.024 0.000 0.228 286 D C 1.622 177.949 176.300 0.044 0.000 1.003 286 D CA 0.692 54.731 54.000 0.065 0.000 0.917 286 D CB -0.056 40.781 40.800 0.061 0.000 0.890 286 D HN 0.280 nan 8.370 nan 0.000 0.532 287 L N 0.207 121.458 121.223 0.046 0.000 2.375 287 L HA 0.121 4.446 4.340 -0.024 0.000 0.215 287 L C 0.993 177.860 176.870 -0.006 0.000 1.108 287 L CA 0.085 54.938 54.840 0.022 0.000 0.830 287 L CB 0.168 42.255 42.059 0.046 0.000 0.959 287 L HN -0.075 nan 8.230 nan 0.000 0.457 288 I N 0.496 121.064 120.570 -0.003 0.000 2.587 288 I HA -0.035 4.120 4.170 -0.024 0.000 0.284 288 I C 0.640 176.734 176.117 -0.038 0.000 1.134 288 I CA 0.533 61.793 61.300 -0.068 0.000 1.410 288 I CB 0.583 38.559 38.000 -0.040 0.000 1.392 288 I HN 0.033 nan 8.210 nan 0.000 0.545 289 T N 5.753 120.205 114.554 -0.171 0.000 2.940 289 T HA 0.715 5.050 4.350 -0.024 0.000 0.288 289 T C -0.629 173.860 174.700 -0.353 0.000 1.045 289 T CA -0.342 61.718 62.100 -0.066 0.000 1.018 289 T CB 1.221 70.042 68.868 -0.078 0.000 1.151 289 T HN 0.248 nan 8.240 nan 0.000 0.529 301 Y N 1.963 122.173 120.300 -0.151 0.000 2.400 301 Y HA 0.604 5.139 4.550 -0.024 0.000 0.335 301 Y C -0.260 175.559 175.900 -0.135 0.000 1.066 301 Y CA -0.493 57.532 58.100 -0.125 0.000 1.285 301 Y CB 2.169 40.650 38.460 0.035 0.000 1.103 301 Y HN 0.632 nan 8.280 nan 0.000 0.490 302 A N 3.390 126.093 122.820 -0.195 0.000 2.401 302 A HA 0.879 5.184 4.320 -0.024 0.000 0.310 302 A C -1.383 176.264 177.584 0.105 0.000 1.075 302 A CA -0.773 51.274 52.037 0.017 0.000 0.746 302 A CB 1.405 20.420 19.000 0.025 0.000 1.277 302 A HN 0.719 nan 8.150 nan 0.000 0.425 303 I N 0.859 121.601 120.570 0.287 0.000 2.603 303 I HA 0.335 4.490 4.170 -0.024 0.000 0.300 303 I C -1.198 175.018 176.117 0.164 0.000 1.017 303 I CA -0.545 60.938 61.300 0.305 0.000 1.098 303 I CB 1.952 40.135 38.000 0.306 0.000 1.279 303 I HN 0.679 nan 8.210 nan 0.000 0.437 304 D N 6.099 126.573 120.400 0.123 0.000 2.412 304 D HA 0.429 5.054 4.640 -0.024 0.000 0.224 304 D C -0.394 175.917 176.300 0.019 0.000 1.093 304 D CA -0.186 53.788 54.000 -0.043 0.000 0.850 304 D CB 1.609 42.390 40.800 -0.032 0.000 1.046 304 D HN 0.533 nan 8.370 nan 0.000 0.507 305 A N 3.068 125.886 122.820 -0.002 0.000 3.041 305 A HA 0.294 4.600 4.320 -0.024 0.000 0.307 305 A C 1.264 178.889 177.584 0.068 0.000 1.116 305 A CA -0.396 51.695 52.037 0.089 0.000 1.001 305 A CB -0.042 19.065 19.000 0.179 0.000 1.112 305 A HN 0.424 nan 8.150 nan 0.000 0.556 306 S N 0.146 115.846 115.700 0.001 0.000 2.395 306 S HA -0.102 4.353 4.470 -0.024 0.000 0.225 306 S C 1.888 176.524 174.600 0.059 0.000 1.027 306 S CA 1.001 59.198 58.200 -0.004 0.000 0.965 306 S CB -0.159 63.011 63.200 -0.050 0.000 0.812 306 S HN 0.717 nan 8.310 nan 0.000 0.482 307 K N 1.645 122.094 120.400 0.083 0.000 2.001 307 K HA -0.139 4.166 4.320 -0.024 0.000 0.214 307 K C 2.139 178.861 176.600 0.204 0.000 1.050 307 K CA 1.779 58.141 56.287 0.124 0.000 0.934 307 K CB -0.450 32.109 32.500 0.098 0.000 0.718 307 K HN 0.377 nan 8.250 nan 0.000 0.443 308 I N 0.507 121.237 120.570 0.266 0.000 2.208 308 I HA -0.281 3.874 4.170 -0.024 0.000 0.245 308 I C 2.169 178.348 176.117 0.103 0.000 1.097 308 I CA 1.587 63.014 61.300 0.212 0.000 1.363 308 I CB -0.170 37.924 38.000 0.156 0.000 1.051 308 I HN 0.354 nan 8.210 nan 0.000 0.413 309 A N 0.584 123.475 122.820 0.118 0.000 1.877 309 A HA -0.229 4.077 4.320 -0.024 0.000 0.216 309 A C 2.448 180.076 177.584 0.073 0.000 1.186 309 A CA 1.580 53.676 52.037 0.099 0.000 0.620 309 A CB -0.647 18.435 19.000 0.137 0.000 0.822 309 A HN 0.413 nan 8.150 nan 0.000 0.443 310 R N -0.586 119.959 120.500 0.074 0.000 2.070 310 R HA -0.129 4.197 4.340 -0.024 0.000 0.232 310 R C 2.238 178.577 176.300 0.064 0.000 1.138 310 R CA 1.912 58.048 56.100 0.060 0.000 0.936 310 R CB -0.259 30.075 30.300 0.057 0.000 0.839 310 R HN 0.691 nan 8.270 nan 0.000 0.429 311 E N -0.143 120.113 120.200 0.093 0.000 2.076 311 E HA -0.078 4.257 4.350 -0.024 0.000 0.190 311 E C 1.942 178.576 176.600 0.058 0.000 0.979 311 E CA 0.861 57.319 56.400 0.098 0.000 0.807 311 E CB 0.187 29.999 29.700 0.188 0.000 0.761 311 E HN 0.295 nan 8.360 nan 0.000 0.454 312 L N -1.179 120.059 121.223 0.025 0.000 2.463 312 L HA 0.234 4.560 4.340 -0.024 0.000 0.219 312 L C 1.557 178.415 176.870 -0.020 0.000 1.088 312 L CA 0.523 55.334 54.840 -0.048 0.000 0.849 312 L CB 0.134 42.086 42.059 -0.179 0.000 1.012 312 L HN 0.331 nan 8.230 nan 0.000 0.468 313 G N 0.642 109.447 108.800 0.009 0.000 2.159 313 G HA2 -0.290 3.655 3.960 -0.024 0.000 0.256 313 G HA3 -0.290 3.655 3.960 -0.024 0.000 0.256 313 G C 0.371 175.278 174.900 0.011 0.000 0.977 313 G CA 0.124 45.235 45.100 0.017 0.000 0.652 313 G HN 0.445 nan 8.290 nan 0.000 0.531 314 C N 0.201 119.498 119.300 -0.005 0.000 2.349 314 C HA 0.805 5.251 4.460 -0.024 0.000 0.348 314 C C 0.779 175.766 174.990 -0.004 0.000 1.223 314 C CA -1.263 57.745 59.018 -0.016 0.000 1.746 314 C CB 0.391 28.105 27.740 -0.043 0.000 2.360 314 C HN 0.582 nan 8.230 nan 0.000 0.533 315 V N 5.248 125.147 119.914 -0.024 0.000 2.823 315 V HA 0.653 4.758 4.120 -0.024 0.000 0.312 315 V C -2.242 173.765 176.094 -0.145 0.000 1.072 315 V CA -1.517 60.736 62.300 -0.078 0.000 0.937 315 V CB 2.426 34.243 31.823 -0.010 0.000 1.013 315 V HN 0.841 nan 8.190 nan 0.000 0.430 316 P HA 0.179 nan 4.420 nan 0.000 0.266 316 P C -0.052 177.182 177.300 -0.109 0.000 1.195 316 P CA 0.230 63.217 63.100 -0.188 0.000 0.768 316 P CB 0.492 32.041 31.700 -0.251 0.000 0.838 317 Q N 0.258 120.033 119.800 -0.043 0.000 2.339 317 Q HA 0.026 4.352 4.340 -0.024 0.000 0.205 317 Q C 0.328 176.318 176.000 -0.016 0.000 0.925 317 Q CA 0.651 56.442 55.803 -0.019 0.000 0.898 317 Q CB 0.462 29.200 28.738 -0.001 0.000 1.013 317 Q HN 0.556 nan 8.270 nan 0.000 0.504 318 E N 0.940 121.131 120.200 -0.014 0.000 2.232 318 E HA 0.235 4.570 4.350 -0.024 0.000 0.264 318 E C -0.142 176.470 176.600 0.019 0.000 0.973 318 E CA -0.197 56.177 56.400 -0.042 0.000 0.849 318 E CB 1.542 31.142 29.700 -0.167 0.000 1.198 318 E HN 0.064 nan 8.360 nan 0.000 0.407 319 T N -2.434 112.136 114.554 0.027 0.000 2.952 319 T HA 0.281 4.617 4.350 -0.024 0.000 0.286 319 T C 0.923 175.718 174.700 0.159 0.000 1.024 319 T CA -0.745 61.422 62.100 0.111 0.000 1.029 319 T CB 0.665 69.590 68.868 0.095 0.000 1.094 319 T HN 0.362 nan 8.240 nan 0.000 0.515 320 F N 1.686 121.696 119.950 0.100 0.000 2.087 320 F HA -0.120 4.393 4.527 -0.023 0.000 0.299 320 F C 2.051 177.860 175.800 0.016 0.000 1.100 320 F CA 2.077 60.129 58.000 0.086 0.000 1.226 320 F CB -0.467 38.568 39.000 0.058 0.000 0.983 320 F HN 0.712 nan 8.300 nan 0.000 0.479 321 E N -0.059 120.187 120.200 0.077 0.000 2.012 321 E HA -0.220 4.116 4.350 -0.024 0.000 0.197 321 E C 2.510 179.046 176.600 -0.106 0.000 1.007 321 E CA 1.624 58.005 56.400 -0.032 0.000 0.816 321 E CB -1.160 28.568 29.700 0.046 0.000 0.762 321 E HN 0.361 nan 8.360 nan 0.000 0.451 322 S N -0.088 115.571 115.700 -0.068 0.000 2.368 322 S HA -0.204 4.251 4.470 -0.024 0.000 0.226 322 S C 2.181 176.651 174.600 -0.216 0.000 1.044 322 S CA 1.949 60.082 58.200 -0.112 0.000 1.062 322 S CB -0.959 62.191 63.200 -0.085 0.000 0.931 322 S HN 0.380 nan 8.310 nan 0.000 0.440 323 G N 1.668 110.311 108.800 -0.262 0.000 2.459 323 G HA2 -0.194 3.752 3.960 -0.024 0.000 0.217 323 G HA3 -0.194 3.752 3.960 -0.024 0.000 0.217 323 G C 1.552 176.351 174.900 -0.168 0.000 1.183 323 G CA 1.250 46.089 45.100 -0.435 0.000 0.776 323 G HN 0.462 nan 8.290 nan 0.000 0.552 324 M N 0.213 119.698 119.600 -0.192 0.000 2.149 324 M HA -0.023 4.443 4.480 -0.024 0.000 0.261 324 M C 2.438 178.670 176.300 -0.114 0.000 1.064 324 M CA 1.264 56.427 55.300 -0.229 0.000 1.102 324 M CB -0.959 31.303 32.600 -0.562 0.000 1.369 324 M HN 0.335 nan 8.290 nan 0.000 0.408 325 R N 0.704 121.129 120.500 -0.124 0.000 2.083 325 R HA -0.182 4.144 4.340 -0.024 0.000 0.237 325 R C 2.127 178.422 176.300 -0.009 0.000 1.137 325 R CA 1.872 57.933 56.100 -0.065 0.000 0.951 325 R CB -0.071 30.191 30.300 -0.065 0.000 0.851 325 R HN 0.253 nan 8.270 nan 0.000 0.434 326 K N -0.831 119.550 120.400 -0.032 0.000 2.147 326 K HA -0.076 4.229 4.320 -0.024 0.000 0.205 326 K C 2.002 178.712 176.600 0.184 0.000 1.049 326 K CA 1.902 58.214 56.287 0.042 0.000 0.936 326 K CB 0.024 32.488 32.500 -0.060 0.000 0.722 326 K HN 0.251 nan 8.250 nan 0.000 0.446 327 T N 0.537 115.213 114.554 0.204 0.000 2.737 327 T HA -0.105 4.230 4.350 -0.024 0.000 0.265 327 T C 1.925 176.874 174.700 0.415 0.000 1.038 327 T CA 1.176 63.489 62.100 0.355 0.000 1.144 327 T CB -0.144 68.953 68.868 0.382 0.000 0.866 327 T HN -0.064 nan 8.240 nan 0.000 0.434 328 V N 1.772 121.819 119.914 0.222 0.000 2.295 328 V HA -0.237 3.868 4.120 -0.024 0.000 0.246 328 V C 2.659 178.873 176.094 0.199 0.000 1.049 328 V CA 1.721 64.125 62.300 0.173 0.000 1.024 328 V CB -0.748 31.088 31.823 0.021 0.000 0.648 328 V HN 0.534 nan 8.190 nan 0.000 0.447 329 Q N -1.571 118.317 119.800 0.147 0.000 2.112 329 Q HA -0.318 4.008 4.340 -0.024 0.000 0.206 329 Q C 2.053 178.119 176.000 0.110 0.000 0.987 329 Q CA 2.462 58.330 55.803 0.107 0.000 0.858 329 Q CB -0.369 28.420 28.738 0.086 0.000 0.905 329 Q HN 0.795 nan 8.270 nan 0.000 0.420 330 W N 0.320 121.624 121.300 0.007 0.000 2.335 330 W HA -0.251 4.400 4.660 -0.015 0.000 0.311 330 W C 1.651 178.063 176.519 -0.179 0.000 1.213 330 W CA 1.533 58.806 57.345 -0.120 0.000 1.274 330 W CB -0.365 28.972 29.460 -0.205 0.000 1.148 330 W HN 0.128 nan 8.180 nan 0.000 0.498 331 Y N 0.039 120.470 120.300 0.218 0.000 2.224 331 Y HA -0.214 4.323 4.550 -0.022 0.000 0.289 331 Y C 2.417 178.410 175.900 0.156 0.000 1.146 331 Y CA 1.903 60.102 58.100 0.165 0.000 1.182 331 Y CB -0.896 37.601 38.460 0.061 0.000 0.983 331 Y HN -0.093 nan 8.280 nan 0.000 0.524 332 L N -1.326 120.000 121.223 0.173 0.000 2.093 332 L HA -0.180 4.145 4.340 -0.024 0.000 0.208 332 L C 2.447 179.318 176.870 0.002 0.000 1.085 332 L CA 1.162 56.072 54.840 0.117 0.000 0.755 332 L CB -0.686 41.411 42.059 0.064 0.000 0.904 332 L HN 0.171 nan 8.230 nan 0.000 0.435 333 A N -1.118 121.616 122.820 -0.142 0.000 2.169 333 A HA 0.020 4.325 4.320 -0.024 0.000 0.212 333 A C 1.012 178.354 177.584 -0.404 0.000 1.153 333 A CA 0.485 52.374 52.037 -0.246 0.000 0.756 333 A CB -0.116 18.734 19.000 -0.250 0.000 0.813 333 A HN 0.414 nan 8.150 nan 0.000 0.471 334 N N -0.102 118.265 118.700 -0.556 0.000 2.642 334 N HA 0.062 4.787 4.740 -0.024 0.000 0.308 334 N C 0.428 175.644 175.510 -0.490 0.000 1.914 334 N CA 0.021 52.651 53.050 -0.699 0.000 0.893 334 N CB 0.838 38.327 38.487 -1.662 0.000 1.322 334 N HN 0.662 nan 8.380 nan 0.000 0.490 335 E N 0.441 120.365 120.200 -0.460 0.000 2.204 335 E HA -0.090 4.246 4.350 -0.024 0.000 0.195 335 E C 1.145 177.162 176.600 -0.970 0.000 0.990 335 E CA 1.012 56.805 56.400 -1.013 0.000 0.821 335 E CB 0.332 29.670 29.700 -0.603 0.000 0.750 335 E HN 0.099 nan 8.360 nan 0.000 0.477 336 S N 0.165 115.569 115.700 -0.494 0.000 2.370 336 S HA -0.186 4.269 4.470 -0.024 0.000 0.226 336 S C 1.142 175.595 174.600 -0.245 0.000 1.033 336 S CA 1.365 59.375 58.200 -0.316 0.000 1.011 336 S CB -0.440 62.653 63.200 -0.178 0.000 0.852 336 S HN 0.540 nan 8.310 nan 0.000 0.457 337 W N 2.543 123.650 121.300 -0.322 0.000 2.352 337 W HA -0.151 4.490 4.660 -0.032 0.000 0.322 337 W C 2.295 178.792 176.519 -0.037 0.000 1.208 337 W CA 1.932 59.206 57.345 -0.119 0.000 1.286 337 W CB -0.724 28.712 29.460 -0.039 0.000 1.167 337 W HN 0.515 nan 8.180 nan 0.000 0.469 338 W N 0.780 122.196 121.300 0.193 0.000 2.374 338 W HA -0.065 4.586 4.660 -0.015 0.000 0.288 338 W C 1.674 178.118 176.519 -0.125 0.000 1.218 338 W CA 1.135 58.515 57.345 0.057 0.000 1.245 338 W CB -1.370 28.324 29.460 0.390 0.000 1.126 338 W HN 0.000 nan 8.180 nan 0.000 0.545 339 K N 0.930 121.154 120.400 -0.293 0.000 2.026 339 K HA -0.172 4.133 4.320 -0.024 0.000 0.208 339 K C 2.246 178.741 176.600 -0.174 0.000 1.048 339 K CA 1.754 57.882 56.287 -0.265 0.000 0.929 339 K CB -0.307 31.902 32.500 -0.484 0.000 0.713 339 K HN 0.215 nan 8.250 nan 0.000 0.439 340 Q N 0.089 119.749 119.800 -0.234 0.000 2.364 340 Q HA -0.094 4.232 4.340 -0.024 0.000 0.207 340 Q C 1.936 177.845 176.000 -0.151 0.000 0.970 340 Q CA 0.702 56.400 55.803 -0.174 0.000 0.888 340 Q CB 0.239 28.873 28.738 -0.174 0.000 0.951 340 Q HN 0.137 nan 8.270 nan 0.000 0.469 341 V N 0.816 120.515 119.914 -0.358 0.000 2.331 341 V HA -0.226 3.879 4.120 -0.024 0.000 0.242 341 V C 2.082 178.079 176.094 -0.162 0.000 1.034 341 V CA 1.533 63.519 62.300 -0.522 0.000 1.027 341 V CB -0.380 30.776 31.823 -1.113 0.000 0.667 341 V HN 0.336 nan 8.190 nan 0.000 0.457 342 Q N -0.363 119.377 119.800 -0.099 0.000 2.181 342 Q HA -0.260 4.066 4.340 -0.024 0.000 0.205 342 Q C 1.949 177.963 176.000 0.024 0.000 0.980 342 Q CA 1.794 57.600 55.803 0.004 0.000 0.862 342 Q CB -0.259 28.523 28.738 0.072 0.000 0.905 342 Q HN 0.574 nan 8.270 nan 0.000 0.429 343 D N -0.873 119.529 120.400 0.004 0.000 2.097 343 D HA -0.098 4.527 4.640 -0.024 0.000 0.195 343 D C 1.363 177.677 176.300 0.024 0.000 0.989 343 D CA 1.836 55.837 54.000 0.002 0.000 0.827 343 D CB -0.170 40.616 40.800 -0.023 0.000 0.966 343 D HN 0.455 nan 8.370 nan 0.000 0.456 344 G N -1.129 107.717 108.800 0.077 0.000 2.195 344 G HA2 -0.292 3.653 3.960 -0.024 0.000 0.224 344 G HA3 -0.292 3.653 3.960 -0.024 0.000 0.224 344 G C 1.194 176.016 174.900 -0.130 0.000 0.990 344 G CA 0.920 46.039 45.100 0.032 0.000 0.639 344 G HN 0.361 nan 8.290 nan 0.000 0.514 345 S N 0.250 115.923 115.700 -0.046 0.000 2.469 345 S HA -0.096 4.360 4.470 -0.024 0.000 0.238 345 S C 1.971 176.527 174.600 -0.074 0.000 0.998 345 S CA 1.702 59.860 58.200 -0.071 0.000 0.957 345 S CB -0.698 62.474 63.200 -0.046 0.000 0.764 345 S HN 1.344 nan 8.310 nan 0.000 0.514 346 Y N 2.020 122.250 120.300 -0.116 0.000 2.352 346 Y HA 0.052 4.586 4.550 -0.027 0.000 0.292 346 Y C 2.008 177.883 175.900 -0.041 0.000 1.136 346 Y CA 0.874 58.904 58.100 -0.117 0.000 1.227 346 Y CB -0.882 37.446 38.460 -0.220 0.000 0.991 346 Y HN 0.230 nan 8.280 nan 0.000 0.545 347 Q N 0.614 119.976 119.800 -0.730 0.000 2.488 347 Q HA 0.061 4.386 4.340 -0.024 0.000 0.211 347 Q C 1.491 177.371 176.000 -0.199 0.000 0.967 347 Q CA 0.882 56.371 55.803 -0.524 0.000 0.926 347 Q CB 0.050 28.443 28.738 -0.575 0.000 0.992 347 Q HN 0.729 nan 8.270 nan 0.000 0.506 348 G N 0.078 108.791 108.800 -0.145 0.000 3.519 348 G HA2 0.041 3.986 3.960 -0.024 0.000 0.269 348 G HA3 0.041 3.986 3.960 -0.024 0.000 0.269 348 G C 0.267 175.140 174.900 -0.045 0.000 1.028 348 G CA -0.278 44.775 45.100 -0.078 0.000 0.809 348 G HN -0.010 nan 8.290 nan 0.000 0.521 349 E N 0.682 120.863 120.200 -0.031 0.000 2.435 349 E HA 0.437 4.773 4.350 -0.024 0.000 0.254 349 E C 1.347 177.932 176.600 -0.026 0.000 1.289 349 E CA -0.245 56.147 56.400 -0.014 0.000 0.983 349 E CB 0.223 29.933 29.700 0.018 0.000 1.010 349 E HN 0.360 nan 8.360 nan 0.000 0.509 350 R N 0.000 120.481 120.500 -0.031 0.000 2.786 350 R HA 0.000 4.325 4.340 -0.024 0.000 0.208 350 R CA 0.000 56.072 56.100 -0.047 0.000 0.921 350 R CB 0.000 nan 30.300 nan 0.000 0.687 350 R HN 0.000 nan 8.270 nan 0.000 0.535