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 1an1_1_E DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcAAN SIPYQVSLNX XSGSHFcGGS LINSQWVVSA AHcYKSRIQV DATA SEQUENCE RLXGEHNIDV LEGNEQFINA AKIITHPNFN GNTLDNDIML IKLSSPATLX DATA SEQUENCE SRVATVSLPR XScAAXAGTE cLISGWGNTK SSGSSYPSLL QcLKAPVLSD DATA SEQUENCE SScKSSYPGQ ITGNMIcVFL EGKDScQGDS GGPVVcNGQX XXXLQGIVSW DATA SEQUENCE GYXGcQKNKP GVYTKVcNYV NWIQQTIAAN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.091 176.117 -0.043 0.000 1.063 16 I CA 0.000 61.281 61.300 -0.033 0.000 1.566 16 I CB 0.000 37.957 38.000 -0.071 0.000 1.214 17 V N 4.249 124.155 119.914 -0.013 0.000 2.407 17 V HA 0.648 4.768 4.120 0.000 0.000 0.278 17 V C 1.163 177.258 176.094 0.002 0.000 1.037 17 V CA 0.558 62.849 62.300 -0.015 0.000 0.900 17 V CB 1.246 33.066 31.823 -0.004 0.000 0.983 17 V HN 1.133 nan 8.190 nan 0.000 0.459 18 G N 3.620 112.414 108.800 -0.010 0.000 2.176 18 G HA2 -0.136 3.824 3.960 0.000 0.000 0.252 18 G HA3 -0.136 3.824 3.960 0.000 0.000 0.252 18 G C 0.433 175.346 174.900 0.022 0.000 1.024 18 G CA 0.231 45.329 45.100 -0.004 0.000 0.755 18 G HN 1.289 nan 8.290 nan 0.000 0.507 19 G N -0.806 108.001 108.800 0.013 0.000 2.736 19 G HA2 0.914 4.874 3.960 0.000 0.000 0.229 19 G HA3 0.914 4.874 3.960 0.000 0.000 0.229 19 G C -0.397 174.554 174.900 0.085 0.000 1.380 19 G CA -0.439 44.670 45.100 0.015 0.000 1.040 19 G HN 1.315 nan 8.290 nan 0.000 0.568 20 Y N -3.153 117.136 120.300 -0.018 0.000 2.615 20 Y HA 0.677 5.227 4.550 0.000 0.000 0.341 20 Y C -0.199 175.688 175.900 -0.021 0.000 1.089 20 Y CA -1.372 56.718 58.100 -0.017 0.000 1.049 20 Y CB 0.683 39.138 38.460 -0.009 0.000 1.296 20 Y HN 0.401 nan 8.280 nan 0.000 0.470 21 T N 2.837 117.465 114.554 0.123 0.000 2.769 21 T HA 0.187 4.537 4.350 0.000 0.000 0.293 21 T C -0.012 174.770 174.700 0.136 0.000 0.931 21 T CA -0.220 61.908 62.100 0.048 0.000 1.139 21 T CB -0.741 68.172 68.868 0.074 0.000 0.881 21 T HN 0.761 nan 8.240 nan 0.000 0.532 22 c N 3.317 121.917 118.600 -0.000 0.000 2.703 22 c HA 0.500 5.070 4.570 0.000 0.000 0.411 22 c C 1.476 175.681 174.090 0.191 0.000 1.290 22 c CA -1.115 55.257 56.329 0.073 0.000 2.054 22 c CB -0.768 41.719 42.510 -0.038 0.000 2.732 22 c HN 0.984 nan 8.230 nan 0.000 0.650 23 A N 1.918 124.811 122.820 0.122 0.000 2.371 23 A HA 0.580 4.901 4.320 0.000 0.000 0.257 23 A C 0.499 177.988 177.584 -0.158 0.000 1.089 23 A CA 0.030 52.089 52.037 0.036 0.000 0.794 23 A CB 0.067 19.086 19.000 0.031 0.000 1.029 23 A HN 1.453 nan 8.150 nan 0.000 0.488 24 A N 1.619 124.226 122.820 -0.356 0.000 2.498 24 A HA 0.424 4.744 4.320 0.000 0.000 0.239 24 A C 0.806 178.229 177.584 -0.267 0.000 1.068 24 A CA 0.589 52.247 52.037 -0.631 0.000 0.766 24 A CB -0.710 17.998 19.000 -0.487 0.000 1.003 24 A HN 1.359 nan 8.150 nan 0.000 0.497 25 N N -0.412 118.158 118.700 -0.217 0.000 2.948 25 N HA -0.240 4.500 4.740 0.000 0.000 0.239 25 N C 0.962 176.423 175.510 -0.081 0.000 0.954 25 N CA 1.243 54.229 53.050 -0.107 0.000 0.941 25 N CB -1.322 37.124 38.487 -0.069 0.000 1.101 25 N HN 0.876 nan 8.380 nan 0.000 0.579 26 S N -0.904 114.737 115.700 -0.098 0.000 2.470 26 S HA 0.202 4.672 4.470 0.000 0.000 0.222 26 S C 0.600 175.142 174.600 -0.097 0.000 1.024 26 S CA 0.145 58.312 58.200 -0.055 0.000 0.931 26 S CB 0.537 63.727 63.200 -0.017 0.000 0.791 26 S HN 0.239 nan 8.310 nan 0.000 0.513 27 I N 3.044 123.489 120.570 -0.208 0.000 2.833 27 I HA 0.344 4.514 4.170 0.000 0.000 0.286 27 I C -2.267 173.547 176.117 -0.505 0.000 1.287 27 I CA -2.459 58.546 61.300 -0.492 0.000 1.046 27 I CB 0.482 38.202 38.000 -0.467 0.000 1.612 27 I HN 0.077 nan 8.210 nan 0.000 0.585 28 P HA -0.103 nan 4.420 nan 0.000 0.237 28 P C 0.973 178.222 177.300 -0.086 0.000 1.178 28 P CA 1.060 64.080 63.100 -0.133 0.000 0.766 28 P CB -0.061 31.634 31.700 -0.008 0.000 0.876 29 Y N -1.411 118.923 120.300 0.057 0.000 2.466 29 Y HA 0.399 4.949 4.550 0.000 0.000 0.272 29 Y C 1.109 177.061 175.900 0.085 0.000 1.169 29 Y CA -1.189 56.951 58.100 0.066 0.000 1.285 29 Y CB -1.263 37.229 38.460 0.053 0.000 1.078 29 Y HN -0.145 nan 8.280 nan 0.000 0.523 30 Q N 2.731 122.433 119.800 -0.164 0.000 2.313 30 Q HA 0.439 4.779 4.340 0.000 0.000 0.266 30 Q C -0.352 175.757 176.000 0.181 0.000 0.989 30 Q CA -0.370 55.447 55.803 0.023 0.000 0.890 30 Q CB 1.210 29.879 28.738 -0.116 0.000 1.200 30 Q HN 0.357 nan 8.270 nan 0.000 0.396 31 V N 0.486 120.543 119.914 0.239 0.000 3.155 31 V HA 0.884 5.004 4.120 0.000 0.000 0.313 31 V C -0.773 175.502 176.094 0.302 0.000 1.162 31 V CA -0.715 61.729 62.300 0.240 0.000 1.048 31 V CB 1.976 33.886 31.823 0.145 0.000 1.092 31 V HN 0.719 nan 8.190 nan 0.000 0.447 32 S N 0.979 116.784 115.700 0.174 0.000 2.521 32 S HA 0.754 5.224 4.470 0.000 0.000 0.295 32 S C -1.000 173.552 174.600 -0.080 0.000 1.098 32 S CA -0.761 57.485 58.200 0.076 0.000 0.999 32 S CB 1.066 64.256 63.200 -0.017 0.000 1.034 32 S HN 0.816 nan 8.310 nan 0.000 0.483 33 L N 4.923 126.043 121.223 -0.172 0.000 2.296 33 L HA 0.588 4.928 4.340 0.000 0.000 0.286 33 L C 0.290 177.022 176.870 -0.229 0.000 1.023 33 L CA -0.670 54.061 54.840 -0.181 0.000 0.812 33 L CB 1.353 43.320 42.059 -0.153 0.000 1.223 33 L HN 0.697 nan 8.230 nan 0.000 0.421 38 G N 1.673 110.324 108.800 -0.248 0.000 2.905 38 G HA2 -0.160 3.800 3.960 0.000 0.000 0.199 38 G HA3 -0.160 3.800 3.960 0.000 0.000 0.199 38 G C 0.047 174.953 174.900 0.010 0.000 1.370 38 G CA 0.268 45.317 45.100 -0.086 0.000 0.966 38 G HN 1.449 nan 8.290 nan 0.000 0.522 39 S N -0.857 114.941 115.700 0.164 0.000 2.732 39 S HA 0.638 5.109 4.470 0.000 0.000 0.293 39 S C -0.638 174.163 174.600 0.336 0.000 1.159 39 S CA 0.042 58.365 58.200 0.205 0.000 0.847 39 S CB 1.761 65.085 63.200 0.206 0.000 1.169 39 S HN 1.227 nan 8.310 nan 0.000 0.501 40 H N -0.187 118.946 119.070 0.105 0.000 2.899 40 H HA 0.401 4.957 4.556 -0.000 0.000 0.303 40 H C -0.619 174.862 175.328 0.255 0.000 1.042 40 H CA -0.048 56.057 56.048 0.095 0.000 1.479 40 H CB 0.099 29.807 29.762 -0.091 0.000 1.493 40 H HN 0.475 nan 8.280 nan 0.000 0.534 41 F N 2.530 122.321 119.950 -0.265 0.000 2.592 41 F HA 0.258 4.784 4.527 -0.000 0.000 0.280 41 F C 0.465 176.153 175.800 -0.188 0.000 1.083 41 F CA -0.107 57.816 58.000 -0.128 0.000 1.365 41 F CB 0.328 39.261 39.000 -0.112 0.000 1.100 41 F HN 0.464 nan 8.300 nan 0.000 0.633 42 c N -1.049 117.414 118.600 -0.228 0.000 3.241 42 c HA 0.780 5.350 4.570 0.000 0.000 0.312 42 c C 0.705 174.679 174.090 -0.194 0.000 1.350 42 c CA -1.118 55.129 56.329 -0.137 0.000 1.415 42 c CB 0.994 43.472 42.510 -0.052 0.000 1.770 42 c HN 0.448 nan 8.230 nan 0.000 0.466 43 G N -0.342 108.491 108.800 0.055 0.000 2.557 43 G HA2 0.809 4.769 3.960 0.000 0.000 0.302 43 G HA3 0.809 4.769 3.960 0.000 0.000 0.302 43 G C -0.316 174.649 174.900 0.108 0.000 1.311 43 G CA 0.138 45.343 45.100 0.174 0.000 1.030 43 G HN 1.385 nan 8.290 nan 0.000 0.509 44 G N -1.922 106.967 108.800 0.148 0.000 2.495 44 G HA2 0.535 4.495 3.960 0.000 0.000 0.294 44 G HA3 0.535 4.495 3.960 0.000 0.000 0.294 44 G C -1.400 173.602 174.900 0.170 0.000 1.397 44 G CA -0.274 44.900 45.100 0.124 0.000 0.790 44 G HN 0.915 nan 8.290 nan 0.000 0.486 45 S N -0.825 114.976 115.700 0.167 0.000 2.538 45 S HA 0.555 5.025 4.470 0.000 0.000 0.288 45 S C -1.059 173.650 174.600 0.180 0.000 1.108 45 S CA -0.505 57.824 58.200 0.216 0.000 0.971 45 S CB 1.813 65.123 63.200 0.183 0.000 1.041 45 S HN 0.755 nan 8.310 nan 0.000 0.483 46 L N 4.607 125.953 121.223 0.206 0.000 2.278 46 L HA 0.475 4.815 4.340 0.000 0.000 0.287 46 L C 0.620 177.578 176.870 0.146 0.000 1.072 46 L CA 0.062 55.004 54.840 0.169 0.000 0.819 46 L CB 0.121 42.279 42.059 0.164 0.000 1.176 46 L HN 0.825 nan 8.230 nan 0.000 0.435 47 I N 1.259 121.909 120.570 0.133 0.000 3.854 47 I HA 0.386 4.556 4.170 0.000 0.000 0.312 47 I C -0.041 176.131 176.117 0.091 0.000 1.273 47 I CA -0.103 61.251 61.300 0.089 0.000 1.298 47 I CB -0.072 37.964 38.000 0.060 0.000 1.071 47 I HN 0.695 nan 8.210 nan 0.000 0.428 48 N N -0.470 118.314 118.700 0.139 0.000 3.046 48 N HA 0.120 4.860 4.740 0.000 0.000 0.243 48 N C 0.457 176.053 175.510 0.144 0.000 1.452 48 N CA -0.104 53.025 53.050 0.132 0.000 0.882 48 N CB 0.847 39.412 38.487 0.130 0.000 1.425 48 N HN -0.072 nan 8.380 nan 0.000 0.517 49 S N -0.799 114.969 115.700 0.113 0.000 2.420 49 S HA -0.258 4.212 4.470 0.000 0.000 0.237 49 S C 0.842 175.483 174.600 0.067 0.000 1.023 49 S CA 1.406 59.656 58.200 0.084 0.000 0.991 49 S CB -0.559 62.678 63.200 0.062 0.000 0.792 49 S HN 0.689 nan 8.310 nan 0.000 0.488 50 Q N -1.240 118.618 119.800 0.097 0.000 2.217 50 Q HA 0.285 4.625 4.340 0.000 0.000 0.217 50 Q C -1.036 174.842 176.000 -0.204 0.000 0.844 50 Q CA -0.228 55.543 55.803 -0.052 0.000 0.957 50 Q CB 0.543 29.219 28.738 -0.104 0.000 1.127 50 Q HN 0.629 nan 8.270 nan 0.000 0.503 51 W N 0.228 121.527 121.300 -0.001 0.000 2.819 51 W HA 0.563 5.224 4.660 0.000 0.000 0.337 51 W C -0.823 175.702 176.519 0.009 0.000 1.077 51 W CA -0.642 56.699 57.345 -0.007 0.000 1.226 51 W CB 1.422 30.866 29.460 -0.026 0.000 1.419 51 W HN -0.361 nan 8.180 nan 0.000 0.502 52 V N 3.431 123.499 119.914 0.256 0.000 2.680 52 V HA 0.588 4.708 4.120 0.000 0.000 0.309 52 V C -0.890 175.312 176.094 0.181 0.000 1.052 52 V CA -1.187 61.217 62.300 0.173 0.000 0.908 52 V CB 1.918 33.800 31.823 0.098 0.000 1.001 52 V HN 0.331 nan 8.190 nan 0.000 0.431 53 V N 3.921 123.922 119.914 0.144 0.000 2.513 53 V HA 0.908 5.028 4.120 0.000 0.000 0.299 53 V C -0.153 175.998 176.094 0.095 0.000 1.035 53 V CA 0.473 62.849 62.300 0.127 0.000 0.889 53 V CB 1.933 33.824 31.823 0.114 0.000 0.988 53 V HN 1.047 nan 8.190 nan 0.000 0.440 54 S N 4.287 120.028 115.700 0.068 0.000 2.880 54 S HA 0.872 5.342 4.470 0.000 0.000 0.308 54 S C -0.543 174.041 174.600 -0.027 0.000 1.195 54 S CA -0.043 58.171 58.200 0.024 0.000 0.866 54 S CB 1.535 64.735 63.200 -0.001 0.000 1.254 54 S HN 1.652 nan 8.310 nan 0.000 0.571 55 A N 0.652 123.407 122.820 -0.107 0.000 2.310 55 A HA 0.740 5.060 4.320 0.000 0.000 0.299 55 A C 1.169 178.579 177.584 -0.291 0.000 1.147 55 A CA 0.166 52.086 52.037 -0.194 0.000 0.818 55 A CB 0.405 19.222 19.000 -0.305 0.000 1.096 55 A HN 1.378 nan 8.150 nan 0.000 0.495 56 A N 1.226 123.821 122.820 -0.376 0.000 2.019 56 A HA -0.153 4.167 4.320 0.000 0.000 0.219 56 A C 1.696 178.947 177.584 -0.555 0.000 1.164 56 A CA 1.712 53.393 52.037 -0.593 0.000 0.644 56 A CB -0.950 17.330 19.000 -1.199 0.000 0.805 56 A HN 1.075 nan 8.150 nan 0.000 0.449 57 H N -2.378 116.471 119.070 -0.368 0.000 2.563 57 H HA 0.023 4.579 4.556 -0.000 0.000 0.272 57 H C 0.946 176.296 175.328 0.036 0.000 1.005 57 H CA 1.091 57.106 56.048 -0.054 0.000 1.171 57 H CB -0.584 29.252 29.762 0.123 0.000 1.351 57 H HN 0.386 nan 8.280 nan 0.000 0.602 58 c N 1.236 119.672 118.600 -0.272 0.000 2.693 58 c HA 0.116 4.686 4.570 0.000 0.000 0.286 58 c C 0.603 174.668 174.090 -0.042 0.000 1.277 58 c CA -0.749 55.497 56.329 -0.139 0.000 1.705 58 c CB -2.345 40.045 42.510 -0.199 0.000 1.879 58 c HN 0.532 nan 8.230 nan 0.000 0.607 59 Y N 2.668 122.903 120.300 -0.108 0.000 2.610 59 Y HA 0.321 4.871 4.550 -0.000 0.000 0.332 59 Y C 0.284 176.156 175.900 -0.045 0.000 1.201 59 Y CA 1.084 59.140 58.100 -0.074 0.000 1.465 59 Y CB 0.115 38.539 38.460 -0.060 0.000 1.283 59 Y HN 0.173 nan 8.280 nan 0.000 0.563 60 K N 1.663 121.577 120.400 -0.811 0.000 2.532 60 K HA 0.252 4.573 4.320 0.000 0.000 0.265 60 K C 0.228 176.324 176.600 -0.841 0.000 0.948 60 K CA -0.067 55.867 56.287 -0.589 0.000 0.842 60 K CB 1.848 34.118 32.500 -0.383 0.000 1.392 60 K HN 0.498 nan 8.250 nan 0.000 0.436 61 S N 1.443 116.850 115.700 -0.489 0.000 2.489 61 S HA 0.121 4.591 4.470 0.000 0.000 0.228 61 S C 0.206 174.661 174.600 -0.241 0.000 0.995 61 S CA 0.245 58.251 58.200 -0.323 0.000 0.934 61 S CB -0.049 63.088 63.200 -0.106 0.000 0.771 61 S HN 0.465 nan 8.310 nan 0.000 0.522 62 R N 0.220 120.571 120.500 -0.249 0.000 2.502 62 R HA 0.695 5.035 4.340 0.000 0.000 0.300 62 R C -1.476 174.679 176.300 -0.242 0.000 0.984 62 R CA -0.326 55.653 56.100 -0.202 0.000 0.882 62 R CB 1.764 31.968 30.300 -0.161 0.000 1.180 62 R HN 0.262 nan 8.270 nan 0.000 0.444 63 I N 2.012 122.452 120.570 -0.217 0.000 2.607 63 I HA 0.233 4.403 4.170 0.000 0.000 0.290 63 I C -0.787 175.221 176.117 -0.181 0.000 1.129 63 I CA -0.732 60.434 61.300 -0.223 0.000 1.042 63 I CB 2.606 40.475 38.000 -0.219 0.000 1.242 63 I HN 0.475 nan 8.210 nan 0.000 0.421 64 Q N 5.617 125.301 119.800 -0.194 0.000 2.322 64 Q HA 0.563 4.903 4.340 0.000 0.000 0.265 64 Q C -1.733 174.159 176.000 -0.180 0.000 0.985 64 Q CA -0.627 55.073 55.803 -0.172 0.000 0.849 64 Q CB 2.284 30.906 28.738 -0.194 0.000 1.274 64 Q HN 0.514 nan 8.270 nan 0.000 0.449 65 V N 4.807 124.645 119.914 -0.127 0.000 2.439 65 V HA 0.461 4.581 4.120 0.000 0.000 0.282 65 V C -0.108 175.936 176.094 -0.082 0.000 1.039 65 V CA -0.472 61.771 62.300 -0.094 0.000 0.913 65 V CB 1.339 33.136 31.823 -0.042 0.000 0.983 65 V HN 0.756 nan 8.190 nan 0.000 0.460 66 R N 4.755 125.198 120.500 -0.095 0.000 2.387 66 R HA 0.757 5.097 4.340 0.000 0.000 0.314 66 R C -1.383 174.979 176.300 0.103 0.000 0.958 66 R CA -0.638 55.441 56.100 -0.037 0.000 0.846 66 R CB 1.581 31.715 30.300 -0.277 0.000 1.147 66 R HN 0.481 nan 8.270 nan 0.000 0.447 70 E N 0.052 120.401 120.200 0.249 0.000 2.266 70 E HA 0.457 4.807 4.350 0.000 0.000 0.277 70 E C 0.266 177.155 176.600 0.481 0.000 1.018 70 E CA -0.499 56.083 56.400 0.303 0.000 0.840 70 E CB 2.352 32.184 29.700 0.219 0.000 1.082 70 E HN 0.297 nan 8.360 nan 0.000 0.395 71 H N 1.801 121.049 119.070 0.295 0.000 2.143 71 H HA 0.117 4.673 4.556 0.000 0.000 0.238 71 H C -0.050 175.498 175.328 0.367 0.000 0.914 71 H CA 0.263 56.487 56.048 0.293 0.000 1.154 71 H CB 0.521 30.372 29.762 0.148 0.000 1.359 71 H HN 0.316 nan 8.280 nan 0.000 0.493 72 N N 1.719 120.516 118.700 0.162 0.000 2.439 72 N HA 0.066 4.806 4.740 0.000 0.000 0.249 72 N C 1.041 176.571 175.510 0.033 0.000 1.003 72 N CA -0.058 53.030 53.050 0.063 0.000 0.942 72 N CB 0.450 38.953 38.487 0.026 0.000 1.115 72 N HN 0.581 nan 8.380 nan 0.000 0.505 73 I N -0.474 120.041 120.570 -0.092 0.000 3.001 73 I HA 0.044 4.214 4.170 0.000 0.000 0.268 73 I C 0.170 176.195 176.117 -0.153 0.000 1.267 73 I CA 0.803 61.925 61.300 -0.297 0.000 1.472 73 I CB 0.086 37.650 38.000 -0.727 0.000 1.089 73 I HN 0.154 nan 8.210 nan 0.000 0.468 74 D N 1.090 121.444 120.400 -0.077 0.000 2.349 74 D HA 0.267 4.907 4.640 0.000 0.000 0.214 74 D C 0.105 176.400 176.300 -0.008 0.000 1.063 74 D CA 0.455 54.430 54.000 -0.042 0.000 0.847 74 D CB 1.390 42.172 40.800 -0.030 0.000 0.933 74 D HN 0.194 nan 8.370 nan 0.000 0.513 75 V N 1.932 121.850 119.914 0.007 0.000 2.623 75 V HA 0.148 4.268 4.120 0.000 0.000 0.304 75 V C -0.317 175.799 176.094 0.037 0.000 1.054 75 V CA -0.874 61.439 62.300 0.022 0.000 0.882 75 V CB 3.198 35.035 31.823 0.024 0.000 1.002 75 V HN -0.003 nan 8.190 nan 0.000 0.424 76 L N 4.542 125.783 121.223 0.031 0.000 2.418 76 L HA 0.334 4.674 4.340 0.000 0.000 0.274 76 L C 1.024 177.903 176.870 0.015 0.000 1.135 76 L CA 0.837 55.688 54.840 0.019 0.000 0.870 76 L CB 0.968 43.023 42.059 -0.008 0.000 1.154 76 L HN 0.832 nan 8.230 nan 0.000 0.462 77 E N 2.789 123.004 120.200 0.024 0.000 2.498 77 E HA 0.202 4.552 4.350 0.000 0.000 0.203 77 E C 1.225 177.831 176.600 0.010 0.000 1.013 77 E CA 0.516 56.934 56.400 0.031 0.000 0.927 77 E CB 0.485 30.226 29.700 0.068 0.000 1.012 77 E HN 1.015 nan 8.360 nan 0.000 0.482 78 G N 2.296 111.085 108.800 -0.018 0.000 2.195 78 G HA2 -0.320 3.641 3.960 0.000 0.000 0.246 78 G HA3 -0.320 3.641 3.960 0.000 0.000 0.246 78 G C 0.881 175.763 174.900 -0.031 0.000 0.984 78 G CA 0.633 45.712 45.100 -0.034 0.000 0.633 78 G HN 0.383 nan 8.290 nan 0.000 0.525 79 N N 0.690 119.384 118.700 -0.009 0.000 2.356 79 N HA 0.165 4.905 4.740 0.000 0.000 0.178 79 N C 0.466 175.978 175.510 0.004 0.000 1.075 79 N CA 0.688 53.741 53.050 0.005 0.000 0.889 79 N CB 0.010 38.517 38.487 0.034 0.000 0.999 79 N HN 0.481 nan 8.380 nan 0.000 0.464 80 E N 0.910 121.099 120.200 -0.018 0.000 2.415 80 E HA 0.143 4.493 4.350 0.000 0.000 0.262 80 E C -0.454 176.096 176.600 -0.083 0.000 1.038 80 E CA 0.391 56.786 56.400 -0.008 0.000 0.921 80 E CB 0.490 30.162 29.700 -0.047 0.000 0.950 80 E HN 0.254 nan 8.360 nan 0.000 0.438 81 Q N 1.560 121.398 119.800 0.065 0.000 2.310 81 Q HA 0.388 4.728 4.340 0.000 0.000 0.270 81 Q C -1.224 174.977 176.000 0.335 0.000 1.025 81 Q CA -0.640 55.204 55.803 0.067 0.000 0.772 81 Q CB 1.345 30.125 28.738 0.069 0.000 1.253 81 Q HN 0.361 nan 8.270 nan 0.000 0.450 82 F N 3.503 123.442 119.950 -0.019 0.000 2.361 82 F HA 0.541 5.068 4.527 0.000 0.000 0.364 82 F C -0.075 175.703 175.800 -0.036 0.000 1.117 82 F CA -1.223 56.759 58.000 -0.030 0.000 1.071 82 F CB 0.653 39.633 39.000 -0.035 0.000 1.188 82 F HN 0.348 nan 8.300 nan 0.000 0.464 83 I N 3.595 124.238 120.570 0.122 0.000 2.533 83 I HA 0.300 4.470 4.170 0.000 0.000 0.290 83 I C -0.245 175.860 176.117 -0.020 0.000 1.056 83 I CA -0.928 60.394 61.300 0.037 0.000 1.057 83 I CB 1.852 39.861 38.000 0.015 0.000 1.240 83 I HN 0.309 nan 8.210 nan 0.000 0.423 84 N N 3.566 122.244 118.700 -0.038 0.000 2.508 84 N HA 0.369 5.109 4.740 0.000 0.000 0.264 84 N C -0.128 175.326 175.510 -0.094 0.000 1.216 84 N CA -0.217 52.790 53.050 -0.072 0.000 0.943 84 N CB 1.428 39.874 38.487 -0.067 0.000 1.113 84 N HN 0.713 nan 8.380 nan 0.000 0.447 85 A N 0.652 123.404 122.820 -0.113 0.000 2.401 85 A HA 0.522 4.842 4.320 0.000 0.000 0.259 85 A C 0.888 178.395 177.584 -0.129 0.000 1.103 85 A CA 0.019 51.977 52.037 -0.131 0.000 0.789 85 A CB 0.240 19.161 19.000 -0.133 0.000 1.035 85 A HN 0.753 nan 8.150 nan 0.000 0.491 86 A N 2.948 125.676 122.820 -0.154 0.000 1.909 86 A HA 0.261 4.581 4.320 0.000 0.000 0.210 86 A C 0.972 178.483 177.584 -0.121 0.000 1.273 86 A CA 0.765 52.721 52.037 -0.134 0.000 0.654 86 A CB -0.006 18.901 19.000 -0.156 0.000 0.945 86 A HN 0.714 nan 8.150 nan 0.000 0.471 87 K N -0.064 120.236 120.400 -0.168 0.000 2.182 87 K HA 0.684 5.005 4.320 0.000 0.000 0.262 87 K C -1.612 174.957 176.600 -0.052 0.000 0.957 87 K CA -0.154 56.074 56.287 -0.098 0.000 0.842 87 K CB 1.931 34.363 32.500 -0.113 0.000 1.099 87 K HN 0.274 nan 8.250 nan 0.000 0.438 88 I N 4.575 125.172 120.570 0.045 0.000 2.493 88 I HA 0.332 4.502 4.170 0.000 0.000 0.279 88 I C -0.842 175.413 176.117 0.229 0.000 1.045 88 I CA -0.463 60.904 61.300 0.112 0.000 1.106 88 I CB 1.056 39.088 38.000 0.053 0.000 1.216 88 I HN 0.402 nan 8.210 nan 0.000 0.459 89 I N 5.528 126.242 120.570 0.240 0.000 2.411 89 I HA 0.291 4.461 4.170 0.000 0.000 0.284 89 I C 0.435 176.740 176.117 0.314 0.000 1.012 89 I CA -0.478 60.981 61.300 0.264 0.000 1.119 89 I CB 1.869 40.028 38.000 0.265 0.000 1.261 89 I HN 0.505 nan 8.210 nan 0.000 0.448 90 T N 1.301 115.981 114.554 0.209 0.000 2.913 90 T HA 0.221 4.571 4.350 0.000 0.000 0.287 90 T C 0.152 174.939 174.700 0.146 0.000 1.008 90 T CA -0.567 61.607 62.100 0.124 0.000 1.067 90 T CB 1.262 70.087 68.868 -0.072 0.000 0.996 90 T HN 0.433 nan 8.240 nan 0.000 0.513 91 H N 2.476 121.461 119.070 -0.141 0.000 3.001 91 H HA 0.070 4.626 4.556 0.000 0.000 0.334 91 H C -1.695 173.537 175.328 -0.160 0.000 1.034 91 H CA -1.264 54.495 56.048 -0.482 0.000 1.420 91 H CB 0.984 30.338 29.762 -0.681 0.000 1.405 91 H HN 0.403 nan 8.280 nan 0.000 0.593 92 P HA -0.128 nan 4.420 nan 0.000 0.216 92 P C 0.239 177.565 177.300 0.045 0.000 1.150 92 P CA 1.793 64.807 63.100 -0.144 0.000 0.843 92 P CB 0.215 31.781 31.700 -0.223 0.000 0.787 93 N N -2.041 116.816 118.700 0.261 0.000 2.268 93 N HA 0.071 4.811 4.740 0.000 0.000 0.204 93 N C -0.083 175.518 175.510 0.153 0.000 1.124 93 N CA -0.505 52.665 53.050 0.200 0.000 0.838 93 N CB -0.310 38.282 38.487 0.176 0.000 0.994 93 N HN 0.062 nan 8.380 nan 0.000 0.489 94 F N 2.338 122.322 119.950 0.056 0.000 2.608 94 F HA 0.069 4.596 4.527 -0.000 0.000 0.380 94 F C 0.212 175.998 175.800 -0.024 0.000 1.083 94 F CA -0.446 57.546 58.000 -0.014 0.000 1.266 94 F CB 0.270 39.259 39.000 -0.018 0.000 1.076 94 F HN -0.014 nan 8.300 nan 0.000 0.574 95 N N 4.365 122.580 118.700 -0.809 0.000 2.443 95 N HA 0.256 4.996 4.740 0.000 0.000 0.269 95 N C 0.773 175.625 175.510 -1.098 0.000 0.985 95 N CA 0.147 52.763 53.050 -0.723 0.000 0.921 95 N CB 1.630 39.907 38.487 -0.350 0.000 1.195 95 N HN 0.847 nan 8.380 nan 0.000 0.492 96 G N 2.934 111.141 108.800 -0.988 0.000 2.471 96 G HA2 -0.203 3.757 3.960 0.000 0.000 0.219 96 G HA3 -0.203 3.757 3.960 0.000 0.000 0.219 96 G C 1.111 175.824 174.900 -0.312 0.000 1.125 96 G CA 0.329 45.058 45.100 -0.618 0.000 0.775 96 G HN 0.527 nan 8.290 nan 0.000 0.548 97 N N 0.308 118.833 118.700 -0.292 0.000 2.290 97 N HA -0.047 4.693 4.740 0.000 0.000 0.179 97 N C 2.408 177.765 175.510 -0.254 0.000 1.016 97 N CA 1.687 54.605 53.050 -0.218 0.000 0.871 97 N CB -0.262 38.123 38.487 -0.171 0.000 0.987 97 N HN 0.439 nan 8.380 nan 0.000 0.431 98 T N -2.061 112.328 114.554 -0.275 0.000 3.022 98 T HA 0.284 4.634 4.350 0.000 0.000 0.250 98 T C 0.886 175.395 174.700 -0.318 0.000 1.060 98 T CA -0.156 61.772 62.100 -0.287 0.000 1.013 98 T CB 0.150 68.898 68.868 -0.200 0.000 0.982 98 T HN 0.126 nan 8.240 nan 0.000 0.508 99 L N 0.678 121.744 121.223 -0.262 0.000 4.291 99 L HA -0.148 4.192 4.340 0.000 0.000 0.413 99 L C -0.172 176.737 176.870 0.066 0.000 1.162 99 L CA 0.357 55.161 54.840 -0.059 0.000 0.961 99 L CB -1.898 40.071 42.059 -0.150 0.000 2.095 99 L HN 0.399 nan 8.230 nan 0.000 0.838 100 D N 1.180 121.561 120.400 -0.032 0.000 2.382 100 D HA 0.167 4.807 4.640 0.000 0.000 0.245 100 D C 0.939 177.296 176.300 0.095 0.000 1.120 100 D CA 0.422 54.441 54.000 0.032 0.000 0.890 100 D CB 0.418 41.200 40.800 -0.029 0.000 1.201 100 D HN 0.238 nan 8.370 nan 0.000 0.433 101 N N 2.421 121.176 118.700 0.092 0.000 2.758 101 N HA -0.222 4.518 4.740 0.000 0.000 0.248 101 N C -0.967 174.559 175.510 0.027 0.000 1.076 101 N CA 0.430 53.458 53.050 -0.037 0.000 0.696 101 N CB -1.008 37.353 38.487 -0.211 0.000 0.979 101 N HN 0.515 nan 8.380 nan 0.000 0.550 102 D N 1.327 121.788 120.400 0.102 0.000 2.600 102 D HA 0.370 5.010 4.640 0.000 0.000 0.226 102 D C 0.079 176.300 176.300 -0.132 0.000 1.119 102 D CA 0.086 54.137 54.000 0.085 0.000 1.051 102 D CB -0.278 40.677 40.800 0.260 0.000 1.106 102 D HN 0.516 nan 8.370 nan 0.000 0.491 103 I N 1.490 121.906 120.570 -0.257 0.000 2.802 103 I HA 0.467 4.637 4.170 0.000 0.000 0.298 103 I C -1.719 174.351 176.117 -0.079 0.000 1.176 103 I CA -0.987 60.184 61.300 -0.215 0.000 1.025 103 I CB 1.848 39.593 38.000 -0.425 0.000 1.243 103 I HN 0.111 nan 8.210 nan 0.000 0.424 104 M N 7.641 127.274 119.600 0.055 0.000 2.433 104 M HA 0.548 5.028 4.480 0.000 0.000 0.290 104 M C -2.348 174.088 176.300 0.226 0.000 1.173 104 M CA -0.594 54.805 55.300 0.164 0.000 0.905 104 M CB 2.236 34.864 32.600 0.046 0.000 1.692 104 M HN 0.535 nan 8.290 nan 0.000 0.462 105 L N 5.015 126.413 121.223 0.292 0.000 2.329 105 L HA 0.645 4.985 4.340 0.000 0.000 0.279 105 L C -1.175 175.867 176.870 0.286 0.000 1.014 105 L CA -0.699 54.308 54.840 0.278 0.000 0.814 105 L CB 2.126 44.302 42.059 0.195 0.000 1.257 105 L HN 0.708 nan 8.230 nan 0.000 0.424 106 I N 3.373 124.089 120.570 0.242 0.000 2.436 106 I HA 0.315 4.485 4.170 0.000 0.000 0.289 106 I C -0.335 175.684 176.117 -0.165 0.000 1.010 106 I CA -0.524 60.805 61.300 0.048 0.000 1.098 106 I CB 2.051 40.052 38.000 0.002 0.000 1.266 106 I HN 0.478 nan 8.210 nan 0.000 0.434 107 K N 7.321 127.397 120.400 -0.539 0.000 2.213 107 K HA 0.528 4.848 4.320 0.000 0.000 0.270 107 K C -0.796 175.485 176.600 -0.531 0.000 1.002 107 K CA -0.588 55.062 56.287 -1.061 0.000 0.868 107 K CB 0.963 32.558 32.500 -1.508 0.000 1.093 107 K HN 0.564 nan 8.250 nan 0.000 0.454 108 L N 3.332 124.300 121.223 -0.425 0.000 2.439 108 L HA 0.002 4.342 4.340 0.000 0.000 0.269 108 L C 1.789 178.532 176.870 -0.213 0.000 1.179 108 L CA -0.136 54.563 54.840 -0.235 0.000 0.828 108 L CB 1.211 43.178 42.059 -0.152 0.000 1.106 108 L HN 0.885 nan 8.230 nan 0.000 0.467 109 S N 0.144 115.758 115.700 -0.143 0.000 2.423 109 S HA -0.037 4.433 4.470 0.000 0.000 0.231 109 S C 0.706 175.253 174.600 -0.089 0.000 1.014 109 S CA 0.254 58.386 58.200 -0.112 0.000 0.965 109 S CB 0.064 63.215 63.200 -0.082 0.000 0.785 109 S HN 0.603 nan 8.310 nan 0.000 0.495 110 S N 1.889 117.543 115.700 -0.077 0.000 2.564 110 S HA 0.650 5.120 4.470 0.000 0.000 0.274 110 S C -3.066 171.503 174.600 -0.051 0.000 1.124 110 S CA -1.276 56.893 58.200 -0.053 0.000 0.869 110 S CB 1.975 65.156 63.200 -0.032 0.000 1.105 110 S HN 0.122 nan 8.310 nan 0.000 0.472 111 P HA 0.363 nan 4.420 nan 0.000 0.275 111 P C -0.947 176.353 177.300 -0.001 0.000 1.228 111 P CA -0.280 62.809 63.100 -0.019 0.000 0.786 111 P CB 0.354 32.053 31.700 -0.002 0.000 0.927 112 A N 2.512 125.340 122.820 0.013 0.000 2.366 112 A HA 0.375 4.695 4.320 0.000 0.000 0.249 112 A C 0.154 177.755 177.584 0.028 0.000 1.084 112 A CA 0.206 52.260 52.037 0.027 0.000 0.794 112 A CB -0.350 18.677 19.000 0.045 0.000 1.034 112 A HN 0.488 nan 8.150 nan 0.000 0.491 113 T N 2.674 117.245 114.554 0.028 0.000 2.744 113 T HA 0.471 4.821 4.350 0.000 0.000 0.291 113 T C 0.337 175.057 174.700 0.033 0.000 0.957 113 T CA -0.022 62.092 62.100 0.024 0.000 1.002 113 T CB 0.048 68.925 68.868 0.016 0.000 0.919 113 T HN 0.422 nan 8.240 nan 0.000 0.468 117 R N 1.069 121.578 120.500 0.016 0.000 2.312 117 R HA 0.397 4.737 4.340 0.000 0.000 0.205 117 R C -0.367 175.953 176.300 0.034 0.000 0.904 117 R CA 0.493 56.603 56.100 0.017 0.000 1.052 117 R CB 0.796 31.112 30.300 0.026 0.000 1.014 117 R HN 0.324 nan 8.270 nan 0.000 0.503 118 V N 0.884 120.825 119.914 0.044 0.000 2.482 118 V HA 0.679 4.799 4.120 0.000 0.000 0.295 118 V C -0.378 175.759 176.094 0.072 0.000 1.026 118 V CA -0.834 61.504 62.300 0.063 0.000 0.856 118 V CB 1.557 33.418 31.823 0.065 0.000 1.001 118 V HN 0.195 nan 8.190 nan 0.000 0.424 119 A N 3.332 126.211 122.820 0.099 0.000 2.583 119 A HA 0.992 5.312 4.320 0.000 0.000 0.289 119 A C -0.181 177.500 177.584 0.163 0.000 1.151 119 A CA -0.292 51.815 52.037 0.116 0.000 0.695 119 A CB 2.062 21.132 19.000 0.117 0.000 1.290 119 A HN 0.852 nan 8.150 nan 0.000 0.419 120 T N -1.815 112.821 114.554 0.136 0.000 2.943 120 T HA 0.652 5.002 4.350 0.000 0.000 0.284 120 T C -0.349 174.404 174.700 0.089 0.000 1.015 120 T CA -0.569 61.607 62.100 0.127 0.000 1.042 120 T CB 1.377 70.295 68.868 0.084 0.000 1.055 120 T HN 1.632 nan 8.240 nan 0.000 0.500 121 V N 1.141 121.056 119.914 0.001 0.000 2.667 121 V HA 0.672 4.792 4.120 0.000 0.000 0.308 121 V C 0.242 176.271 176.094 -0.108 0.000 1.048 121 V CA -0.604 61.579 62.300 -0.195 0.000 0.928 121 V CB 1.944 33.386 31.823 -0.635 0.000 1.004 121 V HN 1.197 nan 8.190 nan 0.000 0.444 122 S N 5.006 120.642 115.700 -0.107 0.000 2.584 122 S HA 0.560 5.030 4.470 0.000 0.000 0.273 122 S C -0.284 174.280 174.600 -0.060 0.000 1.311 122 S CA -0.566 57.597 58.200 -0.061 0.000 1.034 122 S CB 0.491 63.663 63.200 -0.046 0.000 0.939 122 S HN 0.646 nan 8.310 nan 0.000 0.513 123 L N 4.838 126.041 121.223 -0.033 0.000 2.453 123 L HA 0.428 4.768 4.340 0.000 0.000 0.261 123 L C -1.748 175.113 176.870 -0.015 0.000 1.179 123 L CA -1.931 52.899 54.840 -0.017 0.000 0.813 123 L CB 0.604 42.660 42.059 -0.005 0.000 1.110 123 L HN 0.555 nan 8.230 nan 0.000 0.466 124 P HA 0.159 nan 4.420 nan 0.000 0.284 124 P C -0.990 176.309 177.300 -0.001 0.000 1.253 124 P CA -0.644 62.453 63.100 -0.005 0.000 0.800 124 P CB 1.020 32.721 31.700 0.002 0.000 0.961 128 c N 2.181 120.778 118.600 -0.005 0.000 2.652 128 c HA 0.759 5.329 4.570 0.000 0.000 0.412 128 c C 1.530 175.614 174.090 -0.010 0.000 1.294 128 c CA 0.251 56.577 56.329 -0.005 0.000 2.127 128 c CB -0.460 42.046 42.510 -0.006 0.000 2.691 128 c HN 1.088 nan 8.230 nan 0.000 0.615 129 A N 2.402 125.214 122.820 -0.013 0.000 2.407 129 A HA 0.582 4.902 4.320 0.000 0.000 0.248 129 A C 0.502 178.074 177.584 -0.020 0.000 1.082 129 A CA 0.208 52.233 52.037 -0.021 0.000 0.785 129 A CB 0.117 19.098 19.000 -0.032 0.000 1.020 129 A HN 1.269 nan 8.150 nan 0.000 0.489 133 G N 0.577 109.349 108.800 -0.047 0.000 2.213 133 G HA2 -0.084 3.876 3.960 0.000 0.000 0.236 133 G HA3 -0.084 3.876 3.960 0.000 0.000 0.236 133 G C 0.496 175.369 174.900 -0.044 0.000 0.991 133 G CA 0.550 45.624 45.100 -0.043 0.000 0.629 133 G HN 1.714 nan 8.290 nan 0.000 0.517 134 T N 1.365 115.891 114.554 -0.048 0.000 2.888 134 T HA 0.401 4.752 4.350 0.000 0.000 0.301 134 T C 0.346 175.012 174.700 -0.057 0.000 1.001 134 T CA 0.585 62.659 62.100 -0.044 0.000 1.147 134 T CB 1.583 70.425 68.868 -0.044 0.000 0.931 134 T HN 0.484 nan 8.240 nan 0.000 0.541 135 E N 1.487 121.664 120.200 -0.038 0.000 2.313 135 E HA 0.359 4.709 4.350 0.000 0.000 0.276 135 E C -0.814 175.763 176.600 -0.038 0.000 1.031 135 E CA -0.575 55.804 56.400 -0.034 0.000 0.857 135 E CB 0.400 30.099 29.700 -0.001 0.000 1.040 135 E HN 0.671 nan 8.360 nan 0.000 0.408 136 c N 3.315 121.884 118.600 -0.052 0.000 2.971 136 c HA 0.569 5.139 4.570 0.000 0.000 0.310 136 c C -1.138 172.938 174.090 -0.023 0.000 1.285 136 c CA -0.969 55.328 56.329 -0.054 0.000 1.593 136 c CB 1.042 43.483 42.510 -0.115 0.000 2.076 136 c HN 0.752 nan 8.230 nan 0.000 0.472 137 L N 2.139 123.359 121.223 -0.005 0.000 2.333 137 L HA 0.761 5.101 4.340 0.000 0.000 0.280 137 L C -0.908 175.966 176.870 0.007 0.000 1.004 137 L CA -0.042 54.812 54.840 0.025 0.000 0.820 137 L CB 0.581 42.682 42.059 0.070 0.000 1.247 137 L HN 0.601 nan 8.230 nan 0.000 0.416 138 I N 4.020 124.583 120.570 -0.013 0.000 2.493 138 I HA 0.695 4.865 4.170 0.000 0.000 0.298 138 I C -0.288 175.806 176.117 -0.038 0.000 0.998 138 I CA -0.361 60.934 61.300 -0.008 0.000 1.137 138 I CB 2.045 40.046 38.000 0.002 0.000 1.310 138 I HN 0.749 nan 8.210 nan 0.000 0.445 139 S N 2.966 118.647 115.700 -0.031 0.000 2.579 139 S HA 1.003 5.473 4.470 0.000 0.000 0.272 139 S C -0.578 173.944 174.600 -0.129 0.000 1.141 139 S CA -0.681 57.438 58.200 -0.136 0.000 0.843 139 S CB 2.395 65.478 63.200 -0.196 0.000 1.122 139 S HN 1.174 nan 8.310 nan 0.000 0.468 140 G N -0.313 108.326 108.800 -0.268 0.000 2.316 140 G HA2 0.387 4.347 3.960 0.000 0.000 0.296 140 G HA3 0.387 4.347 3.960 0.000 0.000 0.296 140 G C -1.433 173.299 174.900 -0.280 0.000 1.399 140 G CA -0.782 44.202 45.100 -0.194 0.000 0.833 140 G HN 0.642 nan 8.290 nan 0.000 0.565 141 W N 1.223 122.536 121.300 0.021 0.000 3.067 141 W HA 0.392 5.052 4.660 0.000 0.000 0.417 141 W C 1.071 177.587 176.519 -0.005 0.000 1.029 141 W CA -0.072 57.224 57.345 -0.082 0.000 1.992 141 W CB 0.855 30.128 29.460 -0.312 0.000 1.122 141 W HN 0.812 nan 8.180 nan 0.000 0.681 142 G N 1.097 110.027 108.800 0.216 0.000 2.611 142 G HA2 -0.071 3.889 3.960 0.000 0.000 0.273 142 G HA3 -0.071 3.889 3.960 0.000 0.000 0.273 142 G C 0.121 174.967 174.900 -0.089 0.000 1.305 142 G CA -0.423 44.800 45.100 0.205 0.000 1.010 142 G HN -0.077 nan 8.290 nan 0.000 0.509 143 N N -0.608 117.862 118.700 -0.385 0.000 2.356 143 N HA -0.036 4.704 4.740 0.000 0.000 0.252 143 N C 1.454 176.772 175.510 -0.320 0.000 1.241 143 N CA 0.857 53.464 53.050 -0.739 0.000 0.861 143 N CB 0.872 39.042 38.487 -0.527 0.000 1.075 143 N HN 0.499 nan 8.380 nan 0.000 0.461 144 T N -0.540 113.842 114.554 -0.287 0.000 3.092 144 T HA 0.268 4.618 4.350 0.000 0.000 0.258 144 T C 0.290 174.923 174.700 -0.111 0.000 1.031 144 T CA 0.034 62.045 62.100 -0.148 0.000 0.925 144 T CB 0.121 68.922 68.868 -0.110 0.000 1.036 144 T HN 0.327 nan 8.240 nan 0.000 0.544 145 K N 1.074 121.394 120.400 -0.132 0.000 2.316 145 K HA 0.464 4.784 4.320 0.000 0.000 0.251 145 K C 0.603 177.164 176.600 -0.065 0.000 0.934 145 K CA -0.363 55.875 56.287 -0.082 0.000 0.802 145 K CB 2.058 34.513 32.500 -0.075 0.000 1.171 145 K HN 0.115 nan 8.250 nan 0.000 0.426 146 S N -0.422 115.257 115.700 -0.035 0.000 2.478 146 S HA -0.054 4.416 4.470 0.000 0.000 0.222 146 S C 1.622 176.212 174.600 -0.017 0.000 1.008 146 S CA 0.726 58.914 58.200 -0.019 0.000 0.928 146 S CB 0.316 63.515 63.200 -0.001 0.000 0.781 146 S HN 0.462 nan 8.310 nan 0.000 0.518 147 S N 0.479 116.169 115.700 -0.017 0.000 2.641 147 S HA 0.500 4.970 4.470 0.000 0.000 0.239 147 S C 1.163 175.757 174.600 -0.011 0.000 1.081 147 S CA 0.342 58.535 58.200 -0.011 0.000 0.904 147 S CB -0.299 62.897 63.200 -0.005 0.000 0.803 147 S HN 0.666 nan 8.310 nan 0.000 0.510 148 G N 0.991 109.782 108.800 -0.015 0.000 2.695 148 G HA2 0.554 4.514 3.960 0.000 0.000 0.213 148 G HA3 0.554 4.514 3.960 0.000 0.000 0.213 148 G C -0.786 174.104 174.900 -0.017 0.000 1.406 148 G CA 0.162 45.257 45.100 -0.009 0.000 1.049 148 G HN 0.839 nan 8.290 nan 0.000 0.573 149 S N -2.232 113.463 115.700 -0.009 0.000 2.572 149 S HA 0.642 5.112 4.470 0.000 0.000 0.274 149 S C -0.990 173.596 174.600 -0.022 0.000 1.150 149 S CA -0.461 57.726 58.200 -0.022 0.000 0.944 149 S CB 1.682 64.945 63.200 0.106 0.000 1.071 149 S HN 1.146 nan 8.310 nan 0.000 0.479 150 S N 1.964 117.568 115.700 -0.161 0.000 2.652 150 S HA 0.551 5.021 4.470 0.000 0.000 0.273 150 S C -2.074 172.375 174.600 -0.250 0.000 1.172 150 S CA -0.521 57.627 58.200 -0.086 0.000 1.009 150 S CB 0.426 63.588 63.200 -0.064 0.000 1.094 150 S HN 0.641 nan 8.310 nan 0.000 0.471 151 Y N 4.954 125.254 120.300 0.000 0.000 2.331 151 Y HA 0.507 5.057 4.550 0.000 0.000 0.338 151 Y C -1.569 174.338 175.900 0.011 0.000 0.976 151 Y CA -1.527 56.575 58.100 0.005 0.000 1.137 151 Y CB 1.136 39.590 38.460 -0.010 0.000 1.172 151 Y HN 0.507 nan 8.280 nan 0.000 0.478 152 P HA 0.233 nan 4.420 nan 0.000 0.279 152 P C -0.044 177.343 177.300 0.146 0.000 1.252 152 P CA -0.357 62.800 63.100 0.096 0.000 0.811 152 P CB 2.093 33.822 31.700 0.049 0.000 1.035 153 S N 0.050 115.806 115.700 0.093 0.000 2.406 153 S HA 0.065 4.535 4.470 0.000 0.000 0.224 153 S C 0.956 175.653 174.600 0.161 0.000 1.030 153 S CA 0.359 58.608 58.200 0.081 0.000 0.958 153 S CB -0.153 63.063 63.200 0.027 0.000 0.811 153 S HN 0.350 nan 8.310 nan 0.000 0.489 154 L N 2.413 123.683 121.223 0.079 0.000 2.334 154 L HA 0.420 4.761 4.340 0.000 0.000 0.277 154 L C -0.063 176.756 176.870 -0.086 0.000 1.075 154 L CA -0.582 54.233 54.840 -0.042 0.000 0.804 154 L CB 0.613 42.544 42.059 -0.214 0.000 1.174 154 L HN 0.221 nan 8.230 nan 0.000 0.438 155 L N 3.907 124.976 121.223 -0.257 0.000 2.540 155 L HA 0.002 4.342 4.340 0.000 0.000 0.276 155 L C 0.271 176.880 176.870 -0.435 0.000 1.212 155 L CA 0.668 55.048 54.840 -0.768 0.000 0.893 155 L CB 0.127 41.734 42.059 -0.752 0.000 1.138 155 L HN 0.509 nan 8.230 nan 0.000 0.491 156 Q N 4.260 123.789 119.800 -0.453 0.000 2.235 156 Q HA 0.432 4.772 4.340 0.000 0.000 0.256 156 Q C -0.883 174.880 176.000 -0.394 0.000 0.951 156 Q CA -0.334 55.265 55.803 -0.339 0.000 0.890 156 Q CB 1.848 30.445 28.738 -0.237 0.000 1.279 156 Q HN 0.745 nan 8.270 nan 0.000 0.444 157 c N 1.803 120.068 118.600 -0.557 0.000 2.707 157 c HA 0.799 5.369 4.570 0.000 0.000 0.313 157 c C -0.855 172.881 174.090 -0.591 0.000 1.209 157 c CA -0.638 55.320 56.329 -0.619 0.000 1.635 157 c CB 1.651 43.627 42.510 -0.889 0.000 2.206 157 c HN 0.770 nan 8.230 nan 0.000 0.485 158 L N 3.008 124.091 121.223 -0.234 0.000 2.526 158 L HA 0.564 4.904 4.340 0.000 0.000 0.263 158 L C -1.375 175.555 176.870 0.100 0.000 0.943 158 L CA -0.250 54.589 54.840 -0.003 0.000 0.859 158 L CB 1.379 43.461 42.059 0.038 0.000 1.313 158 L HN 0.494 nan 8.230 nan 0.000 0.406 159 K N 4.132 124.657 120.400 0.209 0.000 2.183 159 K HA 0.901 5.221 4.320 0.000 0.000 0.274 159 K C -0.822 175.904 176.600 0.210 0.000 1.009 159 K CA -0.337 56.055 56.287 0.175 0.000 0.888 159 K CB 1.736 34.348 32.500 0.187 0.000 1.078 159 K HN 0.776 nan 8.250 nan 0.000 0.459 160 A N 4.214 127.066 122.820 0.054 0.000 2.574 160 A HA 0.632 4.952 4.320 0.000 0.000 0.297 160 A C -2.827 174.620 177.584 -0.228 0.000 1.062 160 A CA -1.304 50.644 52.037 -0.149 0.000 0.686 160 A CB 1.983 20.861 19.000 -0.202 0.000 1.285 160 A HN 0.432 nan 8.150 nan 0.000 0.403 161 P HA 0.456 nan 4.420 nan 0.000 0.282 161 P C -0.490 176.673 177.300 -0.229 0.000 1.259 161 P CA -0.291 62.670 63.100 -0.231 0.000 0.826 161 P CB 1.425 32.999 31.700 -0.209 0.000 1.064 162 V N 2.940 122.762 119.914 -0.154 0.000 2.555 162 V HA 0.045 4.165 4.120 0.000 0.000 0.286 162 V C 0.844 176.879 176.094 -0.099 0.000 1.044 162 V CA 0.010 62.235 62.300 -0.125 0.000 1.026 162 V CB 0.322 32.092 31.823 -0.089 0.000 0.981 162 V HN 0.392 nan 8.190 nan 0.000 0.480 163 L N 4.271 125.447 121.223 -0.079 0.000 2.379 163 L HA 0.452 4.792 4.340 0.000 0.000 0.269 163 L C 0.725 177.580 176.870 -0.025 0.000 1.084 163 L CA 0.405 55.214 54.840 -0.052 0.000 0.802 163 L CB 1.715 43.752 42.059 -0.038 0.000 1.175 163 L HN 0.861 nan 8.230 nan 0.000 0.448 164 S N -0.191 115.499 115.700 -0.016 0.000 2.579 164 S HA 0.036 4.506 4.470 0.000 0.000 0.275 164 S C 0.836 175.440 174.600 0.006 0.000 1.345 164 S CA -0.213 57.983 58.200 -0.006 0.000 1.031 164 S CB 0.539 63.737 63.200 -0.004 0.000 0.892 164 S HN 0.677 nan 8.310 nan 0.000 0.529 165 D N 1.759 122.165 120.400 0.010 0.000 2.123 165 D HA -0.174 4.466 4.640 0.000 0.000 0.196 165 D C 2.153 178.468 176.300 0.026 0.000 0.992 165 D CA 2.155 56.167 54.000 0.020 0.000 0.833 165 D CB -0.348 40.462 40.800 0.017 0.000 0.954 165 D HN 0.693 nan 8.370 nan 0.000 0.455 166 S N -0.939 114.772 115.700 0.017 0.000 2.368 166 S HA -0.157 4.313 4.470 0.000 0.000 0.225 166 S C 2.184 176.796 174.600 0.019 0.000 1.030 166 S CA 1.335 59.545 58.200 0.017 0.000 0.999 166 S CB -0.602 62.604 63.200 0.010 0.000 0.844 166 S HN 0.163 nan 8.310 nan 0.000 0.459 167 S N 0.840 116.549 115.700 0.015 0.000 2.368 167 S HA -0.118 4.352 4.470 0.000 0.000 0.225 167 S C 2.180 176.798 174.600 0.031 0.000 1.030 167 S CA 1.011 59.219 58.200 0.013 0.000 0.999 167 S CB -1.000 62.203 63.200 0.005 0.000 0.844 167 S HN 0.744 nan 8.310 nan 0.000 0.459 168 c N 2.148 120.778 118.600 0.051 0.000 2.432 168 c HA -0.007 4.563 4.570 0.000 0.000 0.277 168 c C 2.541 176.714 174.090 0.138 0.000 1.249 168 c CA 0.909 57.298 56.329 0.101 0.000 1.725 168 c CB -1.065 41.493 42.510 0.079 0.000 2.028 168 c HN 0.526 nan 8.230 nan 0.000 0.477 169 K N 0.360 120.817 120.400 0.095 0.000 2.148 169 K HA -0.087 4.233 4.320 0.000 0.000 0.204 169 K C 2.226 178.869 176.600 0.072 0.000 1.050 169 K CA 1.662 58.008 56.287 0.098 0.000 0.942 169 K CB -0.180 32.360 32.500 0.066 0.000 0.724 169 K HN 0.436 nan 8.250 nan 0.000 0.446 170 S N 0.439 116.161 115.700 0.037 0.000 2.406 170 S HA -0.061 4.409 4.470 0.000 0.000 0.228 170 S C 1.913 176.492 174.600 -0.035 0.000 1.020 170 S CA 1.046 59.248 58.200 0.003 0.000 0.965 170 S CB 0.014 63.210 63.200 -0.008 0.000 0.798 170 S HN 0.215 nan 8.310 nan 0.000 0.488 171 S N -0.121 115.550 115.700 -0.049 0.000 2.406 171 S HA 0.049 4.519 4.470 0.000 0.000 0.228 171 S C -0.035 174.338 174.600 -0.379 0.000 1.020 171 S CA 0.763 58.829 58.200 -0.223 0.000 0.965 171 S CB -0.108 62.948 63.200 -0.240 0.000 0.798 171 S HN 0.543 nan 8.310 nan 0.000 0.488 172 Y N 0.930 121.244 120.300 0.022 0.000 2.658 172 Y HA 0.381 4.931 4.550 0.000 0.000 0.362 172 Y C -2.889 173.056 175.900 0.074 0.000 1.017 172 Y CA -2.894 55.250 58.100 0.074 0.000 1.134 172 Y CB 0.212 38.769 38.460 0.162 0.000 1.144 172 Y HN 0.010 nan 8.280 nan 0.000 0.655 173 P HA 0.002 nan 4.420 nan 0.000 0.258 173 P C 0.972 178.334 177.300 0.103 0.000 1.172 173 P CA 1.680 64.833 63.100 0.088 0.000 0.762 173 P CB 0.487 32.208 31.700 0.035 0.000 0.764 174 G N 3.231 112.085 108.800 0.089 0.000 2.166 174 G HA2 -0.322 3.638 3.960 0.000 0.000 0.260 174 G HA3 -0.322 3.638 3.960 0.000 0.000 0.260 174 G C 0.696 175.646 174.900 0.082 0.000 0.986 174 G CA 0.205 45.346 45.100 0.069 0.000 0.683 174 G HN 0.593 nan 8.290 nan 0.000 0.527 175 Q N -1.107 118.781 119.800 0.146 0.000 2.245 175 Q HA 0.312 4.652 4.340 0.000 0.000 0.236 175 Q C 0.593 176.714 176.000 0.202 0.000 0.842 175 Q CA -0.162 55.738 55.803 0.161 0.000 0.945 175 Q CB 1.005 29.909 28.738 0.276 0.000 1.122 175 Q HN 0.506 nan 8.270 nan 0.000 0.506 176 I N 2.639 123.322 120.570 0.188 0.000 2.315 176 I HA 0.147 4.317 4.170 0.000 0.000 0.291 176 I C 0.929 177.110 176.117 0.107 0.000 1.006 176 I CA 0.059 61.460 61.300 0.167 0.000 1.265 176 I CB 0.728 38.813 38.000 0.142 0.000 1.387 176 I HN 0.048 nan 8.210 nan 0.000 0.475 177 T N 1.651 116.266 114.554 0.101 0.000 2.849 177 T HA 0.429 4.779 4.350 0.000 0.000 0.276 177 T C 1.247 175.980 174.700 0.055 0.000 0.971 177 T CA -0.243 61.893 62.100 0.061 0.000 0.949 177 T CB 1.431 70.329 68.868 0.048 0.000 1.093 177 T HN 0.670 nan 8.240 nan 0.000 0.545 178 G N -0.089 108.729 108.800 0.030 0.000 2.848 178 G HA2 -0.006 3.954 3.960 0.000 0.000 0.208 178 G HA3 -0.006 3.954 3.960 0.000 0.000 0.208 178 G C 0.832 175.742 174.900 0.018 0.000 1.152 178 G CA -0.242 44.868 45.100 0.016 0.000 0.789 178 G HN 0.701 nan 8.290 nan 0.000 0.531 179 N N 0.282 119.011 118.700 0.049 0.000 2.273 179 N HA 0.262 5.002 4.740 0.000 0.000 0.231 179 N C -0.059 175.540 175.510 0.148 0.000 1.134 179 N CA 0.174 53.281 53.050 0.095 0.000 0.856 179 N CB 0.579 39.149 38.487 0.138 0.000 1.068 179 N HN 0.301 nan 8.380 nan 0.000 0.510 180 M N 0.926 120.595 119.600 0.115 0.000 2.457 180 M HA 0.537 5.017 4.480 0.000 0.000 0.300 180 M C -0.776 175.573 176.300 0.082 0.000 1.141 180 M CA -0.805 54.566 55.300 0.119 0.000 0.901 180 M CB 2.902 35.585 32.600 0.138 0.000 1.687 180 M HN -0.108 nan 8.290 nan 0.000 0.449 181 I N -1.637 118.983 120.570 0.084 0.000 2.730 181 I HA 0.692 4.862 4.170 0.000 0.000 0.298 181 I C -1.153 175.014 176.117 0.084 0.000 1.089 181 I CA -0.758 60.581 61.300 0.065 0.000 1.041 181 I CB 2.088 40.118 38.000 0.050 0.000 1.235 181 I HN 0.585 nan 8.210 nan 0.000 0.423 182 c N 3.961 122.593 118.600 0.055 0.000 2.350 182 c HA 0.709 5.279 4.570 0.000 0.000 0.348 182 c C 0.221 174.336 174.090 0.042 0.000 1.260 182 c CA -0.321 56.053 56.329 0.075 0.000 1.966 182 c CB 0.931 43.476 42.510 0.059 0.000 2.380 182 c HN 0.560 nan 8.230 nan 0.000 0.535 183 V N 4.473 124.433 119.914 0.076 0.000 2.385 183 V HA 0.329 4.449 4.120 0.000 0.000 0.277 183 V C -0.796 175.250 176.094 -0.080 0.000 1.012 183 V CA -0.230 61.986 62.300 -0.141 0.000 0.832 183 V CB 0.290 31.820 31.823 -0.487 0.000 1.028 183 V HN 0.705 nan 8.190 nan 0.000 0.436 184 F N 3.891 123.865 119.950 0.040 0.000 2.410 184 F HA 0.440 4.967 4.527 -0.000 0.000 0.349 184 F C 1.324 177.138 175.800 0.023 0.000 1.117 184 F CA -0.611 57.405 58.000 0.027 0.000 1.104 184 F CB 1.368 40.382 39.000 0.024 0.000 1.122 184 F HN 0.296 nan 8.300 nan 0.000 0.483 185 L N 1.813 123.128 121.223 0.154 0.000 2.265 185 L HA -0.155 4.185 4.340 0.000 0.000 0.215 185 L C 1.399 178.324 176.870 0.092 0.000 1.117 185 L CA 1.185 56.078 54.840 0.087 0.000 0.782 185 L CB -0.396 41.693 42.059 0.049 0.000 0.914 185 L HN 0.650 nan 8.230 nan 0.000 0.441 186 E N 0.222 120.501 120.200 0.132 0.000 2.482 186 E HA 0.145 4.495 4.350 0.000 0.000 0.196 186 E C 0.874 177.517 176.600 0.072 0.000 1.047 186 E CA 0.486 56.935 56.400 0.082 0.000 0.869 186 E CB -0.034 29.703 29.700 0.063 0.000 0.836 186 E HN 0.360 nan 8.360 nan 0.000 0.520 187 G N 2.077 110.946 108.800 0.115 0.000 3.445 187 G HA2 -0.300 3.660 3.960 0.000 0.000 0.634 187 G HA3 -0.300 3.660 3.960 0.000 0.000 0.634 187 G C -0.778 174.154 174.900 0.053 0.000 0.909 187 G CA -0.218 44.939 45.100 0.095 0.000 0.740 187 G HN 0.165 nan 8.290 nan 0.000 0.441 188 K N 0.528 120.950 120.400 0.037 0.000 7.008 188 K HA -0.028 4.292 4.320 0.000 0.000 0.643 188 K C -0.112 176.616 176.600 0.214 0.000 2.544 188 K CA 1.749 58.089 56.287 0.088 0.000 1.902 188 K CB 0.007 32.514 32.500 0.011 0.000 1.909 188 K HN 1.087 nan 8.250 nan 0.000 0.285 189 D N -0.615 119.880 120.400 0.158 0.000 2.808 189 D HA 0.193 4.833 4.640 0.000 0.000 0.294 189 D C -1.220 175.152 176.300 0.121 0.000 1.278 189 D CA 0.120 54.219 54.000 0.165 0.000 0.756 189 D CB 1.014 41.895 40.800 0.134 0.000 1.271 189 D HN 0.355 nan 8.370 nan 0.000 0.425 190 S N -0.445 115.340 115.700 0.140 0.000 2.652 190 S HA 0.773 5.243 4.470 0.000 0.000 0.270 190 S C 0.101 174.735 174.600 0.058 0.000 1.243 190 S CA -0.493 57.772 58.200 0.107 0.000 0.999 190 S CB 1.591 64.885 63.200 0.156 0.000 0.973 190 S HN 0.683 nan 8.310 nan 0.000 0.544 191 c N 0.029 118.661 118.600 0.053 0.000 3.316 191 c HA 0.533 5.103 4.570 0.000 0.000 0.360 191 c C -1.208 172.932 174.090 0.083 0.000 1.560 191 c CA -0.527 55.827 56.329 0.041 0.000 1.229 191 c CB 1.137 43.646 42.510 -0.002 0.000 1.823 191 c HN 1.002 nan 8.230 nan 0.000 0.440 192 Q N 0.674 120.531 119.800 0.095 0.000 2.283 192 Q HA 0.404 4.744 4.340 0.000 0.000 0.301 192 Q C 0.979 177.134 176.000 0.257 0.000 1.063 192 Q CA 2.176 58.075 55.803 0.160 0.000 0.952 192 Q CB 0.112 28.946 28.738 0.160 0.000 1.166 192 Q HN 1.473 nan 8.270 nan 0.000 0.381 193 G N 2.557 111.513 108.800 0.260 0.000 2.232 193 G HA2 -0.225 3.735 3.960 0.000 0.000 0.226 193 G HA3 -0.225 3.735 3.960 0.000 0.000 0.226 193 G C 0.516 175.646 174.900 0.385 0.000 0.996 193 G CA 0.148 45.462 45.100 0.356 0.000 0.626 193 G HN 0.622 nan 8.290 nan 0.000 0.509 194 D N 0.864 121.422 120.400 0.263 0.000 2.346 194 D HA 0.207 4.847 4.640 0.000 0.000 0.206 194 D C 1.429 177.848 176.300 0.198 0.000 1.001 194 D CA 0.694 54.829 54.000 0.225 0.000 0.871 194 D CB 0.106 40.998 40.800 0.153 0.000 0.943 194 D HN 0.322 nan 8.370 nan 0.000 0.518 195 S N -0.548 115.267 115.700 0.192 0.000 2.599 195 S HA 0.190 4.660 4.470 0.000 0.000 0.303 195 S C 1.553 176.210 174.600 0.094 0.000 1.267 195 S CA 1.104 59.408 58.200 0.173 0.000 1.055 195 S CB 0.526 63.882 63.200 0.259 0.000 0.790 195 S HN 0.516 nan 8.310 nan 0.000 0.500 196 G N 2.484 111.320 108.800 0.059 0.000 2.234 196 G HA2 -0.218 3.742 3.960 0.000 0.000 0.260 196 G HA3 -0.218 3.742 3.960 0.000 0.000 0.260 196 G C 0.472 175.433 174.900 0.101 0.000 0.987 196 G CA 0.173 45.293 45.100 0.033 0.000 0.625 196 G HN 1.188 nan 8.290 nan 0.000 0.532 197 G N 1.131 110.017 108.800 0.143 0.000 2.594 197 G HA2 0.523 4.483 3.960 0.000 0.000 0.243 197 G HA3 0.523 4.483 3.960 0.000 0.000 0.243 197 G C -1.622 173.380 174.900 0.170 0.000 1.229 197 G CA -0.004 45.193 45.100 0.163 0.000 0.843 197 G HN 0.395 nan 8.290 nan 0.000 0.578 198 P HA 0.288 nan 4.420 nan 0.000 0.278 198 P C -0.768 176.598 177.300 0.110 0.000 1.238 198 P CA -0.342 62.854 63.100 0.160 0.000 0.794 198 P CB 1.773 33.632 31.700 0.265 0.000 0.955 199 V N 3.892 123.830 119.914 0.040 0.000 2.380 199 V HA 0.211 4.331 4.120 0.000 0.000 0.286 199 V C 0.143 176.204 176.094 -0.054 0.000 1.015 199 V CA -0.640 61.624 62.300 -0.060 0.000 0.834 199 V CB 1.858 33.551 31.823 -0.216 0.000 1.009 199 V HN 0.277 nan 8.190 nan 0.000 0.428 200 V N 4.103 123.995 119.914 -0.036 0.000 2.417 200 V HA 0.500 4.620 4.120 0.000 0.000 0.291 200 V C -0.243 175.823 176.094 -0.047 0.000 1.024 200 V CA -0.364 61.899 62.300 -0.062 0.000 0.861 200 V CB 1.717 33.487 31.823 -0.088 0.000 0.985 200 V HN 0.974 nan 8.190 nan 0.000 0.436 201 c N 4.497 123.064 118.600 -0.056 0.000 2.364 201 c HA 0.514 5.084 4.570 0.000 0.000 0.324 201 c C 0.523 174.592 174.090 -0.035 0.000 1.234 201 c CA -1.147 55.156 56.329 -0.043 0.000 1.417 201 c CB 0.545 43.023 42.510 -0.052 0.000 2.101 201 c HN 0.967 nan 8.230 nan 0.000 0.466 202 N N 1.581 120.268 118.700 -0.021 0.000 2.735 202 N HA -0.187 4.553 4.740 0.000 0.000 0.248 202 N C 1.023 176.519 175.510 -0.024 0.000 1.083 202 N CA 1.858 54.898 53.050 -0.017 0.000 0.703 202 N CB -1.321 37.156 38.487 -0.017 0.000 1.005 202 N HN 1.756 nan 8.380 nan 0.000 0.550 203 G N -1.362 107.419 108.800 -0.031 0.000 2.155 203 G HA2 -0.346 3.614 3.960 0.000 0.000 0.257 203 G HA3 -0.346 3.614 3.960 0.000 0.000 0.257 203 G C 0.025 174.872 174.900 -0.088 0.000 0.983 203 G CA 1.089 46.158 45.100 -0.052 0.000 0.676 203 G HN 0.614 nan 8.290 nan 0.000 0.528 210 Q N 2.418 122.201 119.800 -0.028 0.000 2.392 210 Q HA 0.510 4.850 4.340 0.000 0.000 0.219 210 Q C 0.569 176.581 176.000 0.021 0.000 0.895 210 Q CA 0.844 56.643 55.803 -0.007 0.000 0.929 210 Q CB 1.740 30.458 28.738 -0.034 0.000 1.077 210 Q HN 0.783 nan 8.270 nan 0.000 0.532 211 G N 0.105 108.913 108.800 0.014 0.000 2.690 211 G HA2 0.665 4.625 3.960 0.000 0.000 0.291 211 G HA3 0.665 4.625 3.960 0.000 0.000 0.291 211 G C -1.410 173.575 174.900 0.141 0.000 1.403 211 G CA -0.569 44.579 45.100 0.079 0.000 0.864 211 G HN 0.014 nan 8.290 nan 0.000 0.480 212 I N 0.757 121.464 120.570 0.228 0.000 2.466 212 I HA 0.260 4.430 4.170 0.000 0.000 0.289 212 I C 0.103 176.401 176.117 0.301 0.000 1.026 212 I CA -1.061 60.370 61.300 0.218 0.000 1.078 212 I CB 2.331 40.404 38.000 0.122 0.000 1.249 212 I HN 0.166 nan 8.210 nan 0.000 0.429 213 V N 5.096 125.189 119.914 0.300 0.000 2.584 213 V HA -0.047 4.073 4.120 0.000 0.000 0.303 213 V C 0.810 176.932 176.094 0.046 0.000 1.035 213 V CA 0.869 63.234 62.300 0.109 0.000 1.172 213 V CB 0.781 32.696 31.823 0.153 0.000 0.896 213 V HN 0.986 nan 8.190 nan 0.000 0.486 214 S N 4.690 120.322 115.700 -0.114 0.000 3.526 214 S HA 0.371 4.841 4.470 0.000 0.000 0.222 214 S C -0.143 174.566 174.600 0.181 0.000 1.001 214 S CA 0.103 58.397 58.200 0.157 0.000 0.831 214 S CB 0.585 63.906 63.200 0.201 0.000 0.941 214 S HN 0.897 nan 8.310 nan 0.000 0.585 215 W N 0.126 121.307 121.300 -0.198 0.000 2.923 215 W HA 0.639 5.299 4.660 0.000 0.000 0.373 215 W C -0.513 175.892 176.519 -0.191 0.000 1.205 215 W CA -0.436 56.803 57.345 -0.177 0.000 1.180 215 W CB 0.324 29.678 29.460 -0.176 0.000 1.477 215 W HN 0.644 nan 8.180 nan 0.000 0.581 216 G N -0.303 108.556 108.800 0.097 0.000 2.441 216 G HA2 0.418 4.378 3.960 0.000 0.000 0.294 216 G HA3 0.418 4.378 3.960 0.000 0.000 0.294 216 G C -2.791 172.334 174.900 0.374 0.000 1.393 216 G CA -0.882 44.193 45.100 -0.042 0.000 0.796 216 G HN 0.852 nan 8.290 nan 0.000 0.494 220 c N 0.998 119.612 118.600 0.023 0.000 3.359 220 c HA 0.803 5.373 4.570 0.000 0.000 0.194 220 c C -0.562 173.561 174.090 0.055 0.000 1.659 220 c CA -0.752 55.603 56.329 0.043 0.000 1.338 220 c CB -0.790 41.732 42.510 0.020 0.000 2.109 220 c HN 0.589 nan 8.230 nan 0.000 0.518 221 Q N 0.385 120.248 119.800 0.106 0.000 2.837 221 Q HA 0.158 4.498 4.340 0.000 0.000 0.239 221 Q C -1.060 174.993 176.000 0.089 0.000 1.001 221 Q CA -0.371 55.499 55.803 0.112 0.000 0.960 221 Q CB 1.131 29.986 28.738 0.194 0.000 1.923 221 Q HN 0.621 nan 8.270 nan 0.000 0.471 222 K N 1.344 121.782 120.400 0.063 0.000 2.472 222 K HA 0.017 4.337 4.320 0.000 0.000 0.280 222 K C -0.066 176.539 176.600 0.008 0.000 1.028 222 K CA 1.034 57.344 56.287 0.038 0.000 1.045 222 K CB -0.024 32.491 32.500 0.025 0.000 0.902 222 K HN 0.693 nan 8.250 nan 0.000 0.478 223 N N 1.925 120.624 118.700 -0.001 0.000 2.800 223 N HA -0.154 4.586 4.740 0.000 0.000 0.250 223 N C -1.281 174.148 175.510 -0.134 0.000 1.078 223 N CA 0.930 53.946 53.050 -0.057 0.000 0.804 223 N CB -0.258 38.180 38.487 -0.082 0.000 1.135 223 N HN 0.503 nan 8.380 nan 0.000 0.565 224 K N -0.093 120.268 120.400 -0.066 0.000 2.954 224 K HA 0.276 4.596 4.320 0.000 0.000 0.171 224 K C -2.601 174.064 176.600 0.109 0.000 1.079 224 K CA -1.255 54.973 56.287 -0.099 0.000 0.908 224 K CB 1.221 33.733 32.500 0.021 0.000 1.142 224 K HN 0.158 nan 8.250 nan 0.000 0.613 225 P HA 0.009 nan 4.420 nan 0.000 0.271 225 P C 0.474 177.862 177.300 0.148 0.000 1.233 225 P CA -0.079 63.108 63.100 0.146 0.000 0.789 225 P CB 0.813 32.575 31.700 0.104 0.000 0.951 226 G N 0.160 109.018 108.800 0.096 0.000 2.483 226 G HA2 0.397 4.357 3.960 0.000 0.000 0.248 226 G HA3 0.397 4.357 3.960 0.000 0.000 0.248 226 G C -0.517 174.211 174.900 -0.287 0.000 1.248 226 G CA -0.394 44.632 45.100 -0.123 0.000 0.838 226 G HN 0.348 nan 8.290 nan 0.000 0.566 227 V N 1.695 121.128 119.914 -0.801 0.000 2.483 227 V HA 0.500 4.620 4.120 0.000 0.000 0.295 227 V C -0.884 174.720 176.094 -0.818 0.000 1.035 227 V CA -0.566 61.245 62.300 -0.814 0.000 0.896 227 V CB 1.012 31.906 31.823 -1.547 0.000 0.986 227 V HN 0.631 nan 8.190 nan 0.000 0.447 228 Y N 0.497 120.684 120.300 -0.187 0.000 2.545 228 Y HA 0.478 5.028 4.550 0.000 0.000 0.348 228 Y C 0.701 176.615 175.900 0.025 0.000 1.002 228 Y CA -0.901 57.171 58.100 -0.046 0.000 1.039 228 Y CB 1.865 40.306 38.460 -0.031 0.000 1.271 228 Y HN 0.527 nan 8.280 nan 0.000 0.467 229 T N 2.360 117.037 114.554 0.205 0.000 2.870 229 T HA 0.063 4.413 4.350 0.000 0.000 0.300 229 T C 0.044 174.866 174.700 0.203 0.000 0.989 229 T CA -0.454 61.755 62.100 0.181 0.000 1.139 229 T CB 0.136 69.066 68.868 0.103 0.000 0.920 229 T HN 0.365 nan 8.240 nan 0.000 0.537 230 K N 3.958 124.496 120.400 0.230 0.000 2.171 230 K HA 0.178 4.498 4.320 0.000 0.000 0.274 230 K C 1.061 177.836 176.600 0.292 0.000 1.110 230 K CA -0.320 56.086 56.287 0.198 0.000 0.952 230 K CB -0.114 32.466 32.500 0.133 0.000 1.309 230 K HN 0.391 nan 8.250 nan 0.000 0.414 231 V N 3.332 123.389 119.914 0.239 0.000 2.469 231 V HA -0.349 3.771 4.120 0.000 0.000 0.251 231 V C 2.324 178.565 176.094 0.244 0.000 1.064 231 V CA 1.910 64.379 62.300 0.283 0.000 1.066 231 V CB -0.983 30.933 31.823 0.154 0.000 0.667 231 V HN 0.999 nan 8.190 nan 0.000 0.461 232 c N 0.392 119.067 118.600 0.125 0.000 2.409 232 c HA -0.079 4.491 4.570 0.000 0.000 0.288 232 c C 2.176 176.272 174.090 0.010 0.000 1.395 232 c CA 0.629 56.994 56.329 0.061 0.000 1.792 232 c CB -1.701 40.824 42.510 0.025 0.000 1.847 232 c HN 0.579 nan 8.230 nan 0.000 0.534 233 N N -0.041 118.620 118.700 -0.064 0.000 2.467 233 N HA 0.067 4.807 4.740 0.000 0.000 0.184 233 N C 0.478 175.706 175.510 -0.470 0.000 1.106 233 N CA 0.856 53.709 53.050 -0.329 0.000 0.892 233 N CB -0.331 37.812 38.487 -0.575 0.000 0.969 233 N HN 0.786 nan 8.380 nan 0.000 0.454 234 Y N -1.238 119.125 120.300 0.104 0.000 2.612 234 Y HA 0.271 4.821 4.550 0.000 0.000 0.250 234 Y C 1.671 177.697 175.900 0.210 0.000 1.175 234 Y CA -0.297 57.927 58.100 0.206 0.000 1.205 234 Y CB 0.254 38.875 38.460 0.268 0.000 1.201 234 Y HN -0.207 nan 8.280 nan 0.000 0.532 235 V N 0.206 120.244 119.914 0.207 0.000 2.407 235 V HA -0.326 3.795 4.120 0.000 0.000 0.248 235 V C 1.565 177.717 176.094 0.096 0.000 1.055 235 V CA 2.423 64.798 62.300 0.125 0.000 1.049 235 V CB -0.499 31.362 31.823 0.063 0.000 0.662 235 V HN 0.515 nan 8.190 nan 0.000 0.455 236 N N -1.183 117.586 118.700 0.113 0.000 2.106 236 N HA -0.210 4.530 4.740 0.000 0.000 0.188 236 N C 1.581 177.163 175.510 0.121 0.000 1.029 236 N CA 1.541 54.644 53.050 0.088 0.000 0.848 236 N CB -0.281 38.258 38.487 0.086 0.000 1.007 236 N HN 0.650 nan 8.380 nan 0.000 0.423 237 W N 1.905 123.242 121.300 0.061 0.000 2.335 237 W HA -0.050 4.610 4.660 -0.000 0.000 0.311 237 W C 1.602 178.125 176.519 0.007 0.000 1.213 237 W CA 1.138 58.524 57.345 0.068 0.000 1.274 237 W CB -0.455 29.128 29.460 0.204 0.000 1.148 237 W HN -0.008 nan 8.180 nan 0.000 0.498 238 I N 0.557 121.083 120.570 -0.073 0.000 2.127 238 I HA -0.407 3.763 4.170 0.000 0.000 0.241 238 I C 2.651 178.514 176.117 -0.422 0.000 1.075 238 I CA 2.037 63.118 61.300 -0.364 0.000 1.334 238 I CB -0.862 37.080 38.000 -0.096 0.000 1.040 238 I HN 0.081 nan 8.210 nan 0.000 0.405 239 Q N 0.109 119.768 119.800 -0.236 0.000 2.096 239 Q HA -0.290 4.050 4.340 0.000 0.000 0.204 239 Q C 2.292 178.141 176.000 -0.252 0.000 0.982 239 Q CA 1.658 57.326 55.803 -0.226 0.000 0.850 239 Q CB -0.198 28.468 28.738 -0.119 0.000 0.901 239 Q HN 0.571 nan 8.270 nan 0.000 0.422 240 Q N -0.460 119.211 119.800 -0.215 0.000 2.084 240 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 240 Q C 2.096 177.927 176.000 -0.281 0.000 0.978 240 Q CA 1.690 57.380 55.803 -0.188 0.000 0.844 240 Q CB 0.038 28.714 28.738 -0.104 0.000 0.898 240 Q HN 0.346 nan 8.270 nan 0.000 0.426 241 T N 0.982 115.248 114.554 -0.480 0.000 2.777 241 T HA -0.084 4.266 4.350 0.000 0.000 0.266 241 T C 1.800 176.172 174.700 -0.547 0.000 1.040 241 T CA 0.880 62.652 62.100 -0.547 0.000 1.141 241 T CB -0.105 68.218 68.868 -0.909 0.000 0.868 241 T HN 0.205 nan 8.240 nan 0.000 0.444 242 I N 1.145 121.273 120.570 -0.737 0.000 2.315 242 I HA -0.111 4.059 4.170 0.000 0.000 0.248 242 I C 2.803 178.728 176.117 -0.320 0.000 1.117 242 I CA 0.882 61.676 61.300 -0.843 0.000 1.404 242 I CB -0.334 37.102 38.000 -0.941 0.000 1.071 242 I HN 0.191 nan 8.210 nan 0.000 0.419 243 A N 0.424 123.101 122.820 -0.239 0.000 2.014 243 A HA 0.065 4.385 4.320 0.000 0.000 0.218 243 A C 2.281 179.830 177.584 -0.059 0.000 1.163 243 A CA 1.409 53.377 52.037 -0.114 0.000 0.652 243 A CB -0.426 18.512 19.000 -0.102 0.000 0.808 243 A HN 0.398 nan 8.150 nan 0.000 0.449 244 A N -0.962 121.814 122.820 -0.073 0.000 2.275 244 A HA 0.269 4.589 4.320 0.000 0.000 0.212 244 A C 0.682 178.284 177.584 0.029 0.000 1.201 244 A CA -0.144 51.879 52.037 -0.024 0.000 0.843 244 A CB -0.081 18.897 19.000 -0.037 0.000 0.873 244 A HN 0.473 nan 8.150 nan 0.000 0.492 245 N N 0.000 118.749 118.700 0.082 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.169 53.050 0.199 0.000 0.885 245 N CB 0.000 38.698 38.487 0.351 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667