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 3fe3_1_A DATA FIRST_RESID 50 DATA SEQUENCE QPHIGNYRLL KTIGKGNFAK VKLARHILTG REVAIKIIDK TQLNPTSLQK DATA SEQUENCE LFREVRIMKI LNHPNIVKLF EVIETEKTLY LIMEYASGGE VFDYLVAHGR DATA SEQUENCE MKEKEARSKF RQIVSAVQYC HQKRIVHRDL KAENLLLDAD MNIKIADFGF DATA SEQUENCE SNEFTVGGKL DAFCGAPPYA APELFQGKKY DGPEVDVWSL GVILYTLVSG DATA SEQUENCE SLPFDGQNLK ELRERVLRGK YRIPFYMSTD CENLLKRFLV LNPIKRGTLE DATA SEQUENCE QIMKDRWINA GHEEDELKPF VEPELDISDQ KRIDIMVGMG YSQEEIQESL DATA SEQUENCE SKMKYDEITA TYLLLGR 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 50 Q HA 0.000 nan 4.340 nan 0.000 0.214 50 Q C 0.000 176.142 176.000 0.237 0.000 1.003 50 Q CA 0.000 55.887 55.803 0.139 0.000 1.022 50 Q CB 0.000 28.781 28.738 0.072 0.000 1.108 51 P HA 0.307 nan 4.420 nan 0.000 0.275 51 P C -0.854 176.624 177.300 0.296 0.000 1.227 51 P CA 0.493 63.714 63.100 0.202 0.000 0.781 51 P CB 0.755 32.519 31.700 0.105 0.000 0.906 52 H N 0.432 119.511 119.070 0.014 0.000 2.895 52 H HA 0.616 5.168 4.556 -0.007 0.000 0.373 52 H C -0.943 174.382 175.328 -0.005 0.000 1.174 52 H CA -0.808 55.249 56.048 0.014 0.000 1.144 52 H CB 2.783 32.544 29.762 -0.003 0.000 1.793 52 H HN 0.282 nan 8.280 nan 0.000 0.551 53 I N 1.122 121.751 120.570 0.097 0.000 2.534 53 I HA 0.386 4.552 4.170 -0.007 0.000 0.288 53 I C 0.756 176.921 176.117 0.080 0.000 1.077 53 I CA 0.599 61.882 61.300 -0.029 0.000 1.051 53 I CB 1.129 38.924 38.000 -0.341 0.000 1.234 53 I HN 0.950 nan 8.210 nan 0.000 0.425 54 G N 6.437 115.265 108.800 0.048 0.000 2.661 54 G HA2 -0.381 3.575 3.960 -0.007 0.000 0.327 54 G HA3 -0.381 3.575 3.960 -0.007 0.000 0.327 54 G C 0.520 175.449 174.900 0.048 0.000 1.320 54 G CA 0.749 45.901 45.100 0.087 0.000 0.997 54 G HN 0.726 nan 8.290 nan 0.000 0.543 55 N N 1.070 119.724 118.700 -0.075 0.000 2.416 55 N HA 0.243 4.979 4.740 -0.007 0.000 0.215 55 N C -0.787 174.338 175.510 -0.643 0.000 1.208 55 N CA 0.509 53.337 53.050 -0.371 0.000 0.834 55 N CB -0.164 38.011 38.487 -0.520 0.000 1.072 55 N HN 0.432 nan 8.380 nan 0.000 0.472 56 Y N -0.183 120.094 120.300 -0.038 0.000 2.361 56 Y HA 0.320 4.866 4.550 -0.006 0.000 0.337 56 Y C 0.505 176.232 175.900 -0.288 0.000 0.965 56 Y CA -1.051 56.990 58.100 -0.097 0.000 1.091 56 Y CB 1.522 39.964 38.460 -0.029 0.000 1.182 56 Y HN -0.189 nan 8.280 nan 0.000 0.450 57 R N 4.251 124.566 120.500 -0.310 0.000 2.248 57 R HA 0.414 4.750 4.340 -0.007 0.000 0.328 57 R C -1.311 174.871 176.300 -0.197 0.000 1.067 57 R CA -0.359 55.385 56.100 -0.593 0.000 0.924 57 R CB 0.267 30.280 30.300 -0.478 0.000 1.013 57 R HN 0.777 nan 8.270 nan 0.000 0.454 58 L N 6.079 127.219 121.223 -0.138 0.000 2.313 58 L HA 0.136 4.472 4.340 -0.007 0.000 0.282 58 L C 0.092 176.943 176.870 -0.031 0.000 1.092 58 L CA -0.447 54.370 54.840 -0.038 0.000 0.831 58 L CB 0.724 42.788 42.059 0.007 0.000 1.159 58 L HN 0.527 nan 8.230 nan 0.000 0.442 59 L N 3.166 124.371 121.223 -0.031 0.000 2.783 59 L HA 0.435 4.771 4.340 -0.007 0.000 0.205 59 L C 0.446 177.305 176.870 -0.019 0.000 1.985 59 L CA -0.388 54.436 54.840 -0.027 0.000 2.546 59 L CB -0.027 42.008 42.059 -0.041 0.000 2.829 59 L HN 0.523 nan 8.230 nan 0.000 0.614 60 K N -0.665 119.720 120.400 -0.024 0.000 2.138 60 K HA 0.290 4.606 4.320 -0.007 0.000 0.251 60 K C -0.706 175.887 176.600 -0.011 0.000 1.015 60 K CA -0.385 55.896 56.287 -0.010 0.000 0.917 60 K CB 0.114 32.611 32.500 -0.005 0.000 1.021 60 K HN 0.301 nan 8.250 nan 0.000 0.485 61 T N 2.010 116.567 114.554 0.004 0.000 2.780 61 T HA 0.223 4.569 4.350 -0.007 0.000 0.294 61 T C 0.922 175.630 174.700 0.014 0.000 0.949 61 T CA -0.671 61.434 62.100 0.010 0.000 1.074 61 T CB 0.197 69.076 68.868 0.018 0.000 0.910 61 T HN 0.706 nan 8.240 nan 0.000 0.501 62 I N 0.224 120.804 120.570 0.016 0.000 4.227 62 I HA 0.556 4.721 4.170 -0.007 0.000 0.334 62 I C 0.712 176.855 176.117 0.045 0.000 1.341 62 I CA -0.450 60.871 61.300 0.035 0.000 1.123 62 I CB 0.625 38.653 38.000 0.046 0.000 1.097 62 I HN 0.586 nan 8.210 nan 0.000 0.399 63 G N 1.980 110.801 108.800 0.035 0.000 2.753 63 G HA2 0.513 4.469 3.960 -0.007 0.000 0.297 63 G HA3 0.513 4.469 3.960 -0.007 0.000 0.297 63 G C -1.422 173.492 174.900 0.023 0.000 1.430 63 G CA -0.613 44.506 45.100 0.033 0.000 1.040 63 G HN 0.043 nan 8.290 nan 0.000 0.530 64 K N 1.906 122.315 120.400 0.016 0.000 2.575 64 K HA 0.500 4.816 4.320 -0.007 0.000 0.236 64 K C 0.131 176.728 176.600 -0.005 0.000 0.976 64 K CA -0.627 55.665 56.287 0.009 0.000 0.985 64 K CB 2.247 34.752 32.500 0.007 0.000 1.198 64 K HN 0.597 nan 8.250 nan 0.000 0.464 65 G N 1.110 109.906 108.800 -0.006 0.000 2.705 65 G HA2 0.029 3.985 3.960 -0.007 0.000 0.299 65 G HA3 0.029 3.985 3.960 -0.007 0.000 0.299 65 G C 0.694 175.555 174.900 -0.065 0.000 1.315 65 G CA -0.437 44.642 45.100 -0.036 0.000 1.045 65 G HN 0.501 nan 8.290 nan 0.000 0.517 66 N N -1.250 117.357 118.700 -0.156 0.000 2.013 66 N HA -0.103 4.633 4.740 -0.007 0.000 0.195 66 N C 1.412 176.829 175.510 -0.155 0.000 1.051 66 N CA 1.786 54.664 53.050 -0.286 0.000 0.851 66 N CB -0.172 37.960 38.487 -0.592 0.000 1.044 66 N HN 0.303 nan 8.380 nan 0.000 0.422 67 F N -0.580 119.354 119.950 -0.026 0.000 2.721 67 F HA 0.564 5.088 4.527 -0.006 0.000 0.301 67 F C 0.342 176.157 175.800 0.025 0.000 1.096 67 F CA -0.327 57.677 58.000 0.007 0.000 1.308 67 F CB -0.110 38.913 39.000 0.039 0.000 1.086 67 F HN 0.043 nan 8.300 nan 0.000 0.587 68 A N 0.156 123.080 122.820 0.174 0.000 2.449 68 A HA 0.710 5.026 4.320 -0.007 0.000 0.302 68 A C -0.512 177.100 177.584 0.047 0.000 1.048 68 A CA -0.730 51.367 52.037 0.100 0.000 0.708 68 A CB 1.579 20.647 19.000 0.114 0.000 1.274 68 A HN 0.068 nan 8.150 nan 0.000 0.410 69 K N 0.561 120.976 120.400 0.025 0.000 2.208 69 K HA 0.720 5.036 4.320 -0.007 0.000 0.247 69 K C -1.293 175.316 176.600 0.015 0.000 0.953 69 K CA -0.811 55.487 56.287 0.019 0.000 0.837 69 K CB 2.473 34.984 32.500 0.019 0.000 1.131 69 K HN 0.352 nan 8.250 nan 0.000 0.431 70 V N 2.460 122.385 119.914 0.019 0.000 2.487 70 V HA 0.339 4.455 4.120 -0.007 0.000 0.298 70 V C -0.660 175.441 176.094 0.011 0.000 1.028 70 V CA -0.863 61.447 62.300 0.017 0.000 0.860 70 V CB 1.561 33.401 31.823 0.028 0.000 0.991 70 V HN 0.650 nan 8.190 nan 0.000 0.427 71 K N 3.590 123.990 120.400 0.001 0.000 2.324 71 K HA 0.594 4.910 4.320 -0.007 0.000 0.253 71 K C -1.037 175.524 176.600 -0.064 0.000 0.932 71 K CA -0.987 55.290 56.287 -0.016 0.000 0.799 71 K CB 2.637 35.142 32.500 0.008 0.000 1.154 71 K HN 0.406 nan 8.250 nan 0.000 0.425 72 L N 2.145 123.301 121.223 -0.112 0.000 2.439 72 L HA 0.392 4.728 4.340 -0.007 0.000 0.269 72 L C -0.542 176.262 176.870 -0.110 0.000 1.179 72 L CA 0.755 55.472 54.840 -0.204 0.000 0.828 72 L CB 0.911 42.807 42.059 -0.272 0.000 1.106 72 L HN 0.868 nan 8.230 nan 0.000 0.467 73 A N 4.862 127.629 122.820 -0.087 0.000 2.594 73 A HA 0.785 5.101 4.320 -0.007 0.000 0.291 73 A C -1.151 176.469 177.584 0.061 0.000 1.105 73 A CA -0.785 51.252 52.037 -0.001 0.000 0.694 73 A CB 1.265 20.283 19.000 0.030 0.000 1.291 73 A HN 0.658 nan 8.150 nan 0.000 0.410 74 R N 0.788 121.342 120.500 0.090 0.000 2.534 74 R HA 0.358 4.694 4.340 -0.007 0.000 0.301 74 R C -0.977 175.414 176.300 0.153 0.000 0.961 74 R CA -0.522 55.642 56.100 0.105 0.000 0.871 74 R CB 0.961 31.273 30.300 0.021 0.000 1.170 74 R HN 0.968 nan 8.270 nan 0.000 0.446 75 H N 6.676 125.784 119.070 0.064 0.000 2.955 75 H HA 0.053 4.605 4.556 -0.007 0.000 0.290 75 H C 1.266 176.500 175.328 -0.157 0.000 1.047 75 H CA 0.244 56.194 56.048 -0.163 0.000 1.484 75 H CB 0.845 30.535 29.762 -0.120 0.000 1.501 75 H HN 0.733 nan 8.280 nan 0.000 0.521 76 I N 2.343 122.616 120.570 -0.494 0.000 2.676 76 I HA -0.144 4.022 4.170 -0.007 0.000 0.259 76 I C 1.253 177.197 176.117 -0.287 0.000 1.194 76 I CA 0.608 61.736 61.300 -0.287 0.000 1.473 76 I CB 0.020 37.911 38.000 -0.181 0.000 1.096 76 I HN 0.463 nan 8.210 nan 0.000 0.443 77 L N 1.353 122.276 121.223 -0.499 0.000 2.179 77 L HA -0.047 4.289 4.340 -0.007 0.000 0.208 77 L C 2.618 179.464 176.870 -0.041 0.000 1.096 77 L CA 1.774 56.482 54.840 -0.221 0.000 0.779 77 L CB -0.521 41.437 42.059 -0.169 0.000 0.922 77 L HN 0.492 nan 8.230 nan 0.000 0.443 78 T N -5.307 109.294 114.554 0.078 0.000 2.990 78 T HA 0.249 4.595 4.350 -0.007 0.000 0.250 78 T C 1.487 176.224 174.700 0.062 0.000 1.041 78 T CA 0.502 62.670 62.100 0.114 0.000 1.010 78 T CB 0.869 69.832 68.868 0.159 0.000 1.003 78 T HN 0.358 nan 8.240 nan 0.000 0.499 79 G N 1.809 110.641 108.800 0.052 0.000 2.184 79 G HA2 -0.273 3.683 3.960 -0.007 0.000 0.264 79 G HA3 -0.273 3.683 3.960 -0.007 0.000 0.264 79 G C 0.132 175.066 174.900 0.056 0.000 0.975 79 G CA -0.060 45.062 45.100 0.036 0.000 0.642 79 G HN 0.649 nan 8.290 nan 0.000 0.536 80 R N 1.383 121.929 120.500 0.076 0.000 2.491 80 R HA 0.513 4.849 4.340 -0.007 0.000 0.283 80 R C 0.738 177.099 176.300 0.101 0.000 1.072 80 R CA -0.090 56.043 56.100 0.056 0.000 1.048 80 R CB 0.387 30.673 30.300 -0.024 0.000 0.983 80 R HN 0.551 nan 8.270 nan 0.000 0.450 81 E N 1.444 121.707 120.200 0.106 0.000 2.343 81 E HA 0.334 4.680 4.350 -0.007 0.000 0.269 81 E C -0.377 176.324 176.600 0.169 0.000 1.047 81 E CA -0.492 55.978 56.400 0.116 0.000 0.874 81 E CB 1.139 30.909 29.700 0.116 0.000 1.033 81 E HN 0.390 nan 8.360 nan 0.000 0.409 82 V N -1.934 118.059 119.914 0.133 0.000 3.181 82 V HA 0.860 4.976 4.120 -0.007 0.000 0.308 82 V C -1.112 175.007 176.094 0.042 0.000 1.214 82 V CA -1.161 61.255 62.300 0.193 0.000 1.053 82 V CB 1.751 33.713 31.823 0.232 0.000 1.069 82 V HN 0.675 nan 8.190 nan 0.000 0.441 83 A N 2.213 125.080 122.820 0.080 0.000 2.318 83 A HA 0.891 5.207 4.320 -0.007 0.000 0.317 83 A C -0.637 176.940 177.584 -0.012 0.000 1.159 83 A CA -0.626 51.415 52.037 0.007 0.000 0.799 83 A CB 0.607 19.681 19.000 0.123 0.000 1.194 83 A HN 0.884 nan 8.150 nan 0.000 0.479 84 I N 2.219 122.767 120.570 -0.038 0.000 2.330 84 I HA 0.272 4.438 4.170 -0.007 0.000 0.289 84 I C 0.103 176.221 176.117 0.001 0.000 1.001 84 I CA -0.758 60.522 61.300 -0.032 0.000 1.193 84 I CB 1.725 39.699 38.000 -0.043 0.000 1.345 84 I HN 0.661 nan 8.210 nan 0.000 0.461 85 K N 7.667 128.059 120.400 -0.012 0.000 2.297 85 K HA 0.484 4.800 4.320 -0.007 0.000 0.286 85 K C -0.982 175.593 176.600 -0.040 0.000 1.053 85 K CA 0.086 56.358 56.287 -0.026 0.000 0.940 85 K CB 0.577 33.042 32.500 -0.058 0.000 1.019 85 K HN 0.546 nan 8.250 nan 0.000 0.475 86 I N 6.710 127.244 120.570 -0.060 0.000 2.382 86 I HA 0.301 4.467 4.170 -0.007 0.000 0.285 86 I C -0.827 175.191 176.117 -0.165 0.000 1.007 86 I CA -0.875 60.321 61.300 -0.173 0.000 1.142 86 I CB 1.060 38.996 38.000 -0.108 0.000 1.289 86 I HN 0.513 nan 8.210 nan 0.000 0.453 87 I N 5.149 125.583 120.570 -0.227 0.000 2.378 87 I HA 0.234 4.400 4.170 -0.007 0.000 0.291 87 I C -0.043 175.967 176.117 -0.177 0.000 0.992 87 I CA -0.401 60.811 61.300 -0.145 0.000 1.154 87 I CB 1.381 39.294 38.000 -0.144 0.000 1.315 87 I HN 0.412 nan 8.210 nan 0.000 0.448 88 D N 5.686 126.022 120.400 -0.108 0.000 2.339 88 D HA 0.150 4.786 4.640 -0.007 0.000 0.241 88 D C 0.797 177.016 176.300 -0.135 0.000 1.183 88 D CA -0.103 53.831 54.000 -0.110 0.000 0.859 88 D CB 1.041 41.807 40.800 -0.056 0.000 1.067 88 D HN 0.406 nan 8.370 nan 0.000 0.484 89 K N 1.128 121.445 120.400 -0.137 0.000 2.097 89 K HA -0.114 4.202 4.320 -0.007 0.000 0.206 89 K C 1.893 178.410 176.600 -0.138 0.000 1.049 89 K CA 1.533 57.730 56.287 -0.151 0.000 0.933 89 K CB -0.102 32.337 32.500 -0.102 0.000 0.717 89 K HN 0.550 nan 8.250 nan 0.000 0.442 90 T N -0.628 113.868 114.554 -0.097 0.000 3.077 90 T HA -0.090 4.256 4.350 -0.007 0.000 0.269 90 T C 1.425 176.064 174.700 -0.102 0.000 1.146 90 T CA 0.779 62.832 62.100 -0.077 0.000 1.091 90 T CB -0.023 68.819 68.868 -0.043 0.000 0.892 90 T HN 0.027 nan 8.240 nan 0.000 0.533 91 Q N 0.155 119.856 119.800 -0.165 0.000 2.282 91 Q HA 0.410 4.746 4.340 -0.007 0.000 0.206 91 Q C 0.416 176.171 176.000 -0.407 0.000 0.878 91 Q CA 0.066 55.741 55.803 -0.214 0.000 0.944 91 Q CB 0.494 29.133 28.738 -0.165 0.000 1.100 91 Q HN 0.571 nan 8.270 nan 0.000 0.509 92 L N 2.111 123.111 121.223 -0.372 0.000 2.344 92 L HA 0.316 4.652 4.340 -0.007 0.000 0.272 92 L C 0.361 177.121 176.870 -0.184 0.000 1.035 92 L CA -0.983 53.637 54.840 -0.367 0.000 0.807 92 L CB 0.864 42.737 42.059 -0.311 0.000 1.237 92 L HN 0.054 nan 8.230 nan 0.000 0.442 93 N N 1.277 119.900 118.700 -0.128 0.000 2.447 93 N HA 0.374 5.110 4.740 -0.007 0.000 0.271 93 N C -2.343 173.138 175.510 -0.047 0.000 1.226 93 N CA -1.889 51.122 53.050 -0.065 0.000 0.980 93 N CB -0.003 38.463 38.487 -0.035 0.000 1.206 93 N HN 0.148 nan 8.380 nan 0.000 0.558 94 P HA -0.141 nan 4.420 nan 0.000 0.217 94 P C 1.269 178.571 177.300 0.004 0.000 1.150 94 P CA 1.906 65.002 63.100 -0.005 0.000 0.832 94 P CB -0.114 31.591 31.700 0.009 0.000 0.787 95 T N -2.045 112.515 114.554 0.008 0.000 2.770 95 T HA -0.129 4.217 4.350 -0.007 0.000 0.263 95 T C 2.075 176.796 174.700 0.034 0.000 1.039 95 T CA 1.950 64.064 62.100 0.024 0.000 1.142 95 T CB -1.360 67.522 68.868 0.024 0.000 0.868 95 T HN 0.175 nan 8.240 nan 0.000 0.435 96 S N 1.488 117.209 115.700 0.035 0.000 2.419 96 S HA 0.020 4.486 4.470 -0.007 0.000 0.233 96 S C 2.148 176.793 174.600 0.075 0.000 1.016 96 S CA 0.902 59.164 58.200 0.103 0.000 0.974 96 S CB -1.001 62.253 63.200 0.090 0.000 0.786 96 S HN 0.521 nan 8.310 nan 0.000 0.492 97 L N 0.608 121.793 121.223 -0.063 0.000 2.017 97 L HA -0.131 4.205 4.340 -0.007 0.000 0.208 97 L C 2.995 179.690 176.870 -0.291 0.000 1.073 97 L CA 1.825 56.511 54.840 -0.257 0.000 0.745 97 L CB -0.562 41.386 42.059 -0.185 0.000 0.894 97 L HN 0.339 nan 8.230 nan 0.000 0.432 98 Q N 0.181 119.956 119.800 -0.042 0.000 2.135 98 Q HA -0.251 4.085 4.340 -0.007 0.000 0.204 98 Q C 2.122 178.146 176.000 0.041 0.000 0.981 98 Q CA 1.470 57.317 55.803 0.073 0.000 0.856 98 Q CB -0.182 28.611 28.738 0.092 0.000 0.902 98 Q HN 0.426 nan 8.270 nan 0.000 0.425 99 K N -0.035 120.386 120.400 0.036 0.000 2.026 99 K HA -0.156 4.160 4.320 -0.007 0.000 0.208 99 K C 2.081 178.679 176.600 -0.003 0.000 1.048 99 K CA 0.909 57.254 56.287 0.097 0.000 0.929 99 K CB -0.345 32.290 32.500 0.225 0.000 0.713 99 K HN 0.140 nan 8.250 nan 0.000 0.439 100 L N 0.861 121.926 121.223 -0.264 0.000 2.013 100 L HA -0.197 4.139 4.340 -0.007 0.000 0.212 100 L C 2.040 178.698 176.870 -0.354 0.000 1.073 100 L CA 1.812 56.242 54.840 -0.682 0.000 0.753 100 L CB -0.682 40.730 42.059 -1.078 0.000 0.890 100 L HN 0.036 nan 8.230 nan 0.000 0.432 101 F N -0.203 119.657 119.950 -0.151 0.000 2.186 101 F HA -0.097 4.426 4.527 -0.006 0.000 0.299 101 F C 2.749 178.520 175.800 -0.049 0.000 1.090 101 F CA 1.234 59.175 58.000 -0.099 0.000 1.307 101 F CB -0.934 38.026 39.000 -0.067 0.000 1.019 101 F HN 0.070 nan 8.300 nan 0.000 0.489 102 R N 0.465 121.060 120.500 0.158 0.000 2.091 102 R HA -0.178 4.158 4.340 -0.007 0.000 0.238 102 R C 2.047 178.428 176.300 0.135 0.000 1.136 102 R CA 1.778 57.952 56.100 0.124 0.000 0.959 102 R CB -0.271 30.096 30.300 0.111 0.000 0.856 102 R HN 0.380 nan 8.270 nan 0.000 0.437 103 E N -0.486 119.790 120.200 0.127 0.000 2.158 103 E HA -0.105 4.241 4.350 -0.007 0.000 0.191 103 E C 1.967 178.628 176.600 0.103 0.000 0.982 103 E CA 0.886 57.424 56.400 0.229 0.000 0.823 103 E CB 0.182 30.027 29.700 0.241 0.000 0.766 103 E HN 0.132 nan 8.360 nan 0.000 0.468 104 V N 1.403 121.308 119.914 -0.015 0.000 2.343 104 V HA -0.255 3.861 4.120 -0.007 0.000 0.247 104 V C 2.245 178.330 176.094 -0.015 0.000 1.051 104 V CA 1.691 63.958 62.300 -0.055 0.000 1.036 104 V CB -0.452 31.356 31.823 -0.025 0.000 0.654 104 V HN 0.189 nan 8.190 nan 0.000 0.451 105 R N -0.441 120.083 120.500 0.041 0.000 2.120 105 R HA -0.093 4.243 4.340 -0.007 0.000 0.234 105 R C 2.233 178.579 176.300 0.076 0.000 1.123 105 R CA 1.507 57.628 56.100 0.035 0.000 0.975 105 R CB -0.403 29.927 30.300 0.050 0.000 0.866 105 R HN 0.467 nan 8.270 nan 0.000 0.446 106 I N 0.474 121.138 120.570 0.156 0.000 2.179 106 I HA -0.328 3.838 4.170 -0.007 0.000 0.242 106 I C 2.464 178.734 176.117 0.255 0.000 1.088 106 I CA 1.466 62.894 61.300 0.213 0.000 1.357 106 I CB -0.211 37.957 38.000 0.280 0.000 1.051 106 I HN 0.207 nan 8.210 nan 0.000 0.409 107 M N 0.178 119.943 119.600 0.276 0.000 2.149 107 M HA -0.233 4.243 4.480 -0.007 0.000 0.261 107 M C 2.213 178.542 176.300 0.048 0.000 1.064 107 M CA 1.793 57.196 55.300 0.172 0.000 1.102 107 M CB -0.293 32.273 32.600 -0.057 0.000 1.369 107 M HN 0.107 nan 8.290 nan 0.000 0.408 108 K N 0.324 120.688 120.400 -0.060 0.000 2.209 108 K HA -0.143 4.173 4.320 -0.007 0.000 0.204 108 K C 1.419 178.104 176.600 0.142 0.000 1.048 108 K CA 1.173 57.400 56.287 -0.100 0.000 0.940 108 K CB -0.229 32.130 32.500 -0.235 0.000 0.729 108 K HN 0.445 nan 8.250 nan 0.000 0.451 109 I N -1.825 118.827 120.570 0.137 0.000 3.883 109 I HA 0.092 4.258 4.170 -0.007 0.000 0.326 109 I C 0.122 176.370 176.117 0.219 0.000 1.283 109 I CA 0.096 61.497 61.300 0.169 0.000 1.161 109 I CB 0.102 38.171 38.000 0.115 0.000 1.012 109 I HN -0.169 nan 8.210 nan 0.000 0.421 110 L N 3.390 124.751 121.223 0.230 0.000 2.295 110 L HA 0.392 4.728 4.340 -0.007 0.000 0.288 110 L C -0.474 176.580 176.870 0.307 0.000 1.079 110 L CA 0.101 55.142 54.840 0.335 0.000 0.830 110 L CB -0.041 42.177 42.059 0.265 0.000 1.200 110 L HN 0.256 nan 8.230 nan 0.000 0.438 111 N N 3.140 122.052 118.700 0.354 0.000 2.617 111 N HA 0.281 5.017 4.740 -0.007 0.000 0.263 111 N C -1.270 174.233 175.510 -0.013 0.000 1.074 111 N CA -0.405 52.751 53.050 0.178 0.000 0.841 111 N CB 1.366 39.976 38.487 0.205 0.000 1.221 111 N HN 0.528 nan 8.380 nan 0.000 0.529 112 H N 2.325 121.215 119.070 -0.300 0.000 2.806 112 H HA 0.307 4.859 4.556 -0.006 0.000 0.367 112 H C -2.011 173.053 175.328 -0.441 0.000 1.136 112 H CA -1.447 54.163 56.048 -0.730 0.000 1.178 112 H CB 2.953 32.119 29.762 -0.992 0.000 1.718 112 H HN 0.140 nan 8.280 nan 0.000 0.540 113 P HA -0.048 nan 4.420 nan 0.000 0.228 113 P C -0.233 176.994 177.300 -0.122 0.000 1.151 113 P CA 0.941 63.867 63.100 -0.289 0.000 0.770 113 P CB 0.346 31.865 31.700 -0.302 0.000 0.786 114 N N -0.692 118.047 118.700 0.065 0.000 2.338 114 N HA 0.278 5.014 4.740 -0.007 0.000 0.251 114 N C -0.226 175.247 175.510 -0.062 0.000 1.199 114 N CA -0.146 52.906 53.050 0.003 0.000 0.879 114 N CB 0.427 38.904 38.487 -0.018 0.000 1.159 114 N HN 0.123 nan 8.380 nan 0.000 0.514 115 I N 0.658 121.197 120.570 -0.052 0.000 2.465 115 I HA 0.277 4.443 4.170 -0.007 0.000 0.291 115 I C -0.039 176.057 176.117 -0.035 0.000 1.014 115 I CA -1.278 59.978 61.300 -0.073 0.000 1.093 115 I CB 2.255 40.205 38.000 -0.082 0.000 1.267 115 I HN -0.221 nan 8.210 nan 0.000 0.431 116 V N 5.907 125.806 119.914 -0.026 0.000 2.625 116 V HA -0.111 4.005 4.120 -0.007 0.000 0.305 116 V C 0.489 176.531 176.094 -0.086 0.000 1.055 116 V CA 0.521 62.791 62.300 -0.050 0.000 1.209 116 V CB -0.016 31.790 31.823 -0.028 0.000 0.877 116 V HN 0.664 nan 8.190 nan 0.000 0.489 117 K N 4.546 124.828 120.400 -0.198 0.000 2.130 117 K HA 0.545 4.861 4.320 -0.007 0.000 0.268 117 K C -0.730 175.584 176.600 -0.476 0.000 0.983 117 K CA -0.938 55.198 56.287 -0.252 0.000 0.893 117 K CB 1.373 33.749 32.500 -0.207 0.000 1.066 117 K HN 0.503 nan 8.250 nan 0.000 0.450 118 L N 4.635 125.709 121.223 -0.248 0.000 2.290 118 L HA 0.262 4.598 4.340 -0.007 0.000 0.284 118 L C -0.454 176.391 176.870 -0.041 0.000 1.078 118 L CA 0.347 55.068 54.840 -0.199 0.000 0.815 118 L CB 0.448 42.429 42.059 -0.131 0.000 1.162 118 L HN 0.763 nan 8.230 nan 0.000 0.435 119 F N 1.952 122.008 119.950 0.176 0.000 2.453 119 F HA 0.366 4.889 4.527 -0.006 0.000 0.284 119 F C 0.911 176.871 175.800 0.266 0.000 1.065 119 F CA 0.010 58.126 58.000 0.193 0.000 1.411 119 F CB 0.044 39.108 39.000 0.106 0.000 1.131 119 F HN 0.572 nan 8.300 nan 0.000 0.582 120 E N -0.567 119.872 120.200 0.398 0.000 2.412 120 E HA 0.557 4.903 4.350 -0.007 0.000 0.279 120 E C -1.864 174.860 176.600 0.206 0.000 0.984 120 E CA -0.547 56.049 56.400 0.326 0.000 0.788 120 E CB 2.708 32.602 29.700 0.324 0.000 1.277 120 E HN -0.249 nan 8.360 nan 0.000 0.455 121 V N 3.890 123.919 119.914 0.191 0.000 2.487 121 V HA 0.504 4.620 4.120 -0.007 0.000 0.298 121 V C -0.411 175.776 176.094 0.155 0.000 1.028 121 V CA -0.553 61.824 62.300 0.129 0.000 0.860 121 V CB 1.498 33.368 31.823 0.080 0.000 0.991 121 V HN 0.553 nan 8.190 nan 0.000 0.427 122 I N 3.964 124.643 120.570 0.182 0.000 2.474 122 I HA 0.586 4.752 4.170 -0.007 0.000 0.294 122 I C -0.353 175.921 176.117 0.261 0.000 1.005 122 I CA -0.374 61.040 61.300 0.190 0.000 1.113 122 I CB 2.101 40.173 38.000 0.121 0.000 1.289 122 I HN 0.704 nan 8.210 nan 0.000 0.436 123 E N 4.723 125.042 120.200 0.198 0.000 2.275 123 E HA 0.524 4.870 4.350 -0.007 0.000 0.270 123 E C -1.101 175.598 176.600 0.165 0.000 0.882 123 E CA -0.546 55.967 56.400 0.189 0.000 0.758 123 E CB 1.875 31.653 29.700 0.130 0.000 1.195 123 E HN 0.693 nan 8.360 nan 0.000 0.419 124 T N 1.059 115.719 114.554 0.176 0.000 2.870 124 T HA 0.294 4.640 4.350 -0.007 0.000 0.277 124 T C 0.845 175.600 174.700 0.092 0.000 1.000 124 T CA -0.515 61.666 62.100 0.135 0.000 0.982 124 T CB 1.055 70.022 68.868 0.165 0.000 1.249 124 T HN 0.384 nan 8.240 nan 0.000 0.589 125 E N 0.736 120.979 120.200 0.072 0.000 2.086 125 E HA -0.129 4.217 4.350 -0.007 0.000 0.200 125 E C 1.811 178.436 176.600 0.042 0.000 1.012 125 E CA 1.730 58.162 56.400 0.052 0.000 0.812 125 E CB -0.405 29.320 29.700 0.042 0.000 0.743 125 E HN 0.716 nan 8.360 nan 0.000 0.453 126 K N -0.798 119.624 120.400 0.037 0.000 2.276 126 K HA 0.186 4.502 4.320 -0.007 0.000 0.198 126 K C 0.041 176.623 176.600 -0.031 0.000 1.052 126 K CA 0.706 56.997 56.287 0.006 0.000 0.984 126 K CB 0.724 33.230 32.500 0.010 0.000 0.836 126 K HN -0.037 nan 8.250 nan 0.000 0.490 127 T N 0.860 115.396 114.554 -0.030 0.000 2.863 127 T HA 0.448 4.794 4.350 -0.007 0.000 0.285 127 T C -1.498 173.087 174.700 -0.192 0.000 1.009 127 T CA -0.707 61.288 62.100 -0.174 0.000 0.989 127 T CB 1.910 70.609 68.868 -0.282 0.000 1.004 127 T HN -0.134 nan 8.240 nan 0.000 0.455 128 L N 3.421 124.470 121.223 -0.291 0.000 2.313 128 L HA 0.594 4.930 4.340 -0.007 0.000 0.283 128 L C -1.767 174.907 176.870 -0.326 0.000 1.013 128 L CA -0.647 54.085 54.840 -0.180 0.000 0.816 128 L CB 0.597 42.585 42.059 -0.119 0.000 1.236 128 L HN 0.622 nan 8.230 nan 0.000 0.419 129 Y N 5.640 125.934 120.300 -0.011 0.000 2.328 129 Y HA 0.586 5.132 4.550 -0.007 0.000 0.337 129 Y C -0.590 175.281 175.900 -0.048 0.000 0.966 129 Y CA -0.629 57.453 58.100 -0.031 0.000 1.136 129 Y CB 1.419 39.869 38.460 -0.017 0.000 1.170 129 Y HN 0.364 nan 8.280 nan 0.000 0.470 130 L N 5.635 126.887 121.223 0.048 0.000 2.319 130 L HA 0.495 4.831 4.340 -0.007 0.000 0.281 130 L C -0.998 175.855 176.870 -0.027 0.000 1.005 130 L CA -0.770 54.062 54.840 -0.013 0.000 0.828 130 L CB 1.062 43.066 42.059 -0.091 0.000 1.227 130 L HN 0.500 nan 8.230 nan 0.000 0.415 131 I N 4.768 125.326 120.570 -0.020 0.000 2.312 131 I HA 0.390 4.556 4.170 -0.007 0.000 0.291 131 I C 0.197 176.323 176.117 0.014 0.000 1.031 131 I CA 0.395 61.666 61.300 -0.048 0.000 1.293 131 I CB 0.944 38.867 38.000 -0.128 0.000 1.403 131 I HN 0.553 nan 8.210 nan 0.000 0.484 132 M N 3.305 122.892 119.600 -0.021 0.000 2.704 132 M HA 0.527 5.003 4.480 -0.007 0.000 0.284 132 M C -0.212 176.021 176.300 -0.111 0.000 1.275 132 M CA -0.970 54.206 55.300 -0.205 0.000 0.811 132 M CB 1.137 33.626 32.600 -0.185 0.000 1.741 132 M HN 0.331 nan 8.290 nan 0.000 0.458 133 E N 0.932 120.917 120.200 -0.359 0.000 2.452 133 E HA -0.021 4.325 4.350 -0.007 0.000 0.261 133 E C -1.805 174.893 176.600 0.164 0.000 0.987 133 E CA -0.001 56.407 56.400 0.014 0.000 0.926 133 E CB 0.612 30.242 29.700 -0.117 0.000 0.934 133 E HN 0.528 nan 8.360 nan 0.000 0.452 134 Y N 3.245 123.611 120.300 0.109 0.000 2.328 134 Y HA 0.479 5.025 4.550 -0.007 0.000 0.337 134 Y C -0.909 175.025 175.900 0.058 0.000 1.008 134 Y CA -1.458 56.686 58.100 0.072 0.000 1.129 134 Y CB 1.278 39.791 38.460 0.088 0.000 1.185 134 Y HN 0.478 nan 8.280 nan 0.000 0.476 135 A N 4.174 126.765 122.820 -0.380 0.000 2.277 135 A HA 0.449 4.765 4.320 -0.007 0.000 0.318 135 A C 0.454 177.647 177.584 -0.651 0.000 1.339 135 A CA -0.052 51.755 52.037 -0.383 0.000 0.875 135 A CB -0.059 18.844 19.000 -0.161 0.000 1.158 135 A HN 0.890 nan 8.150 nan 0.000 0.514 136 S N 1.629 116.901 115.700 -0.713 0.000 2.558 136 S HA 0.054 4.520 4.470 -0.007 0.000 0.217 136 S C 1.360 175.846 174.600 -0.191 0.000 0.975 136 S CA 0.718 58.544 58.200 -0.625 0.000 0.912 136 S CB 0.138 63.148 63.200 -0.318 0.000 0.776 136 S HN 0.958 nan 8.310 nan 0.000 0.526 137 G N 0.911 109.626 108.800 -0.141 0.000 2.985 137 G HA2 0.484 4.440 3.960 -0.007 0.000 0.209 137 G HA3 0.484 4.440 3.960 -0.007 0.000 0.209 137 G C 0.881 175.796 174.900 0.025 0.000 1.165 137 G CA -0.008 45.075 45.100 -0.028 0.000 0.776 137 G HN 1.023 nan 8.290 nan 0.000 0.541 138 G N 0.082 108.882 108.800 0.000 0.000 2.750 138 G HA2 -0.218 3.738 3.960 -0.007 0.000 0.228 138 G HA3 -0.218 3.738 3.960 -0.007 0.000 0.228 138 G C -0.295 174.645 174.900 0.065 0.000 1.367 138 G CA -0.366 44.764 45.100 0.050 0.000 0.871 138 G HN 0.487 nan 8.290 nan 0.000 0.560 139 E N -0.799 119.461 120.200 0.099 0.000 2.354 139 E HA 0.375 4.721 4.350 -0.007 0.000 0.269 139 E C 1.494 178.187 176.600 0.155 0.000 1.036 139 E CA -0.271 56.200 56.400 0.117 0.000 0.876 139 E CB 1.704 31.491 29.700 0.146 0.000 1.009 139 E HN 0.384 nan 8.360 nan 0.000 0.416 140 V N 2.801 122.801 119.914 0.143 0.000 2.343 140 V HA -0.258 3.858 4.120 -0.007 0.000 0.247 140 V C 1.689 177.923 176.094 0.234 0.000 1.051 140 V CA 1.641 64.034 62.300 0.155 0.000 1.036 140 V CB -0.481 31.417 31.823 0.127 0.000 0.654 140 V HN 0.693 nan 8.190 nan 0.000 0.451 141 F N 1.391 121.425 119.950 0.139 0.000 2.171 141 F HA -0.175 4.347 4.527 -0.007 0.000 0.300 141 F C 2.169 178.052 175.800 0.139 0.000 1.090 141 F CA 1.822 59.914 58.000 0.153 0.000 1.293 141 F CB -0.307 38.797 39.000 0.173 0.000 1.013 141 F HN 0.241 nan 8.300 nan 0.000 0.486 142 D N -1.108 119.376 120.400 0.141 0.000 2.144 142 D HA -0.238 4.398 4.640 -0.007 0.000 0.200 142 D C 1.999 178.302 176.300 0.005 0.000 0.978 142 D CA 1.322 55.347 54.000 0.042 0.000 0.833 142 D CB -0.762 40.099 40.800 0.102 0.000 0.961 142 D HN 0.432 nan 8.370 nan 0.000 0.470 143 Y N 1.370 121.665 120.300 -0.008 0.000 2.181 143 Y HA -0.163 4.383 4.550 -0.007 0.000 0.288 143 Y C 2.189 178.090 175.900 0.001 0.000 1.146 143 Y CA 1.292 59.430 58.100 0.063 0.000 1.164 143 Y CB -0.221 38.298 38.460 0.099 0.000 0.982 143 Y HN -0.103 nan 8.280 nan 0.000 0.515 144 L N -1.299 119.966 121.223 0.070 0.000 2.093 144 L HA -0.208 4.128 4.340 -0.007 0.000 0.208 144 L C 2.315 179.024 176.870 -0.268 0.000 1.085 144 L CA 0.913 55.700 54.840 -0.088 0.000 0.755 144 L CB -0.723 41.244 42.059 -0.154 0.000 0.904 144 L HN 0.107 nan 8.230 nan 0.000 0.435 145 V N 0.147 119.818 119.914 -0.405 0.000 2.295 145 V HA -0.289 3.827 4.120 -0.007 0.000 0.246 145 V C 2.741 178.666 176.094 -0.282 0.000 1.049 145 V CA 1.911 64.003 62.300 -0.346 0.000 1.024 145 V CB -0.865 30.761 31.823 -0.329 0.000 0.648 145 V HN 0.482 nan 8.190 nan 0.000 0.447 146 A N -0.862 121.745 122.820 -0.355 0.000 1.930 146 A HA -0.194 4.122 4.320 -0.007 0.000 0.217 146 A C 1.863 179.040 177.584 -0.678 0.000 1.175 146 A CA 1.940 53.654 52.037 -0.540 0.000 0.627 146 A CB -0.550 18.018 19.000 -0.720 0.000 0.815 146 A HN 0.754 nan 8.150 nan 0.000 0.443 147 H N -2.021 116.840 119.070 -0.349 0.000 2.755 147 H HA 0.436 4.988 4.556 -0.007 0.000 0.273 147 H C 1.085 176.289 175.328 -0.206 0.000 1.055 147 H CA 0.209 56.055 56.048 -0.336 0.000 1.191 147 H CB 0.564 29.963 29.762 -0.604 0.000 1.536 147 H HN 0.758 nan 8.280 nan 0.000 0.529 148 G N 1.730 110.468 108.800 -0.104 0.000 2.796 148 G HA2 -0.280 3.676 3.960 -0.007 0.000 0.571 148 G HA3 -0.280 3.676 3.960 -0.007 0.000 0.571 148 G C -0.237 174.631 174.900 -0.053 0.000 1.370 148 G CA -0.517 44.533 45.100 -0.082 0.000 0.856 148 G HN 0.554 nan 8.290 nan 0.000 0.538 149 R N -0.809 119.643 120.500 -0.080 0.000 2.811 149 R HA 0.453 4.789 4.340 -0.007 0.000 0.265 149 R C 0.709 176.982 176.300 -0.044 0.000 1.026 149 R CA -0.033 56.021 56.100 -0.076 0.000 1.142 149 R CB 0.274 30.478 30.300 -0.160 0.000 1.027 149 R HN 0.525 nan 8.270 nan 0.000 0.465 150 M N 1.553 121.150 119.600 -0.004 0.000 2.274 150 M HA 0.234 4.710 4.480 -0.007 0.000 0.344 150 M C 0.117 176.406 176.300 -0.018 0.000 1.161 150 M CA -0.283 55.028 55.300 0.018 0.000 1.126 150 M CB 1.516 34.151 32.600 0.058 0.000 1.522 150 M HN 0.469 nan 8.290 nan 0.000 0.461 151 K N 1.410 121.800 120.400 -0.016 0.000 2.319 151 K HA 0.005 4.321 4.320 -0.007 0.000 0.265 151 K C 0.747 177.375 176.600 0.048 0.000 1.000 151 K CA -0.066 56.212 56.287 -0.015 0.000 0.943 151 K CB 0.608 33.096 32.500 -0.019 0.000 0.950 151 K HN 0.637 nan 8.250 nan 0.000 0.485 152 E N 1.719 121.973 120.200 0.090 0.000 2.097 152 E HA -0.286 4.060 4.350 -0.007 0.000 0.196 152 E C 1.826 178.473 176.600 0.079 0.000 1.000 152 E CA 1.545 58.070 56.400 0.208 0.000 0.804 152 E CB 0.043 29.932 29.700 0.315 0.000 0.740 152 E HN 0.432 nan 8.360 nan 0.000 0.454 153 K N 1.188 121.585 120.400 -0.005 0.000 2.032 153 K HA -0.245 4.071 4.320 -0.007 0.000 0.209 153 K C 2.134 178.719 176.600 -0.025 0.000 1.048 153 K CA 1.672 57.923 56.287 -0.059 0.000 0.927 153 K CB -0.016 32.453 32.500 -0.052 0.000 0.712 153 K HN 0.040 nan 8.250 nan 0.000 0.441 154 E N -0.273 119.931 120.200 0.006 0.000 2.077 154 E HA -0.179 4.167 4.350 -0.007 0.000 0.193 154 E C 1.780 178.414 176.600 0.056 0.000 0.989 154 E CA 0.981 57.391 56.400 0.017 0.000 0.800 154 E CB -0.115 29.593 29.700 0.013 0.000 0.746 154 E HN 0.448 nan 8.360 nan 0.000 0.452 155 A N 1.491 124.376 122.820 0.108 0.000 1.933 155 A HA -0.210 4.106 4.320 -0.007 0.000 0.218 155 A C 2.178 179.934 177.584 0.287 0.000 1.175 155 A CA 1.599 53.752 52.037 0.193 0.000 0.628 155 A CB -0.563 18.583 19.000 0.243 0.000 0.814 155 A HN 0.235 nan 8.150 nan 0.000 0.444 156 R N 0.395 120.995 120.500 0.167 0.000 2.081 156 R HA -0.145 4.191 4.340 -0.007 0.000 0.235 156 R C 2.451 178.786 176.300 0.058 0.000 1.131 156 R CA 2.119 58.194 56.100 -0.042 0.000 0.960 156 R CB -0.346 29.618 30.300 -0.560 0.000 0.856 156 R HN 0.640 nan 8.270 nan 0.000 0.436 157 S N 0.571 116.294 115.700 0.038 0.000 2.368 157 S HA -0.099 4.367 4.470 -0.007 0.000 0.225 157 S C 1.670 176.298 174.600 0.046 0.000 1.030 157 S CA 0.830 59.053 58.200 0.038 0.000 0.999 157 S CB -0.100 63.117 63.200 0.028 0.000 0.844 157 S HN 0.246 nan 8.310 nan 0.000 0.459 158 K N 0.906 121.351 120.400 0.074 0.000 2.057 158 K HA 0.116 4.432 4.320 -0.007 0.000 0.206 158 K C 1.717 178.400 176.600 0.138 0.000 1.050 158 K CA 0.841 57.172 56.287 0.074 0.000 0.935 158 K CB -1.089 31.452 32.500 0.069 0.000 0.715 158 K HN 0.484 nan 8.250 nan 0.000 0.439 159 F N 2.436 122.422 119.950 0.060 0.000 2.234 159 F HA -0.076 4.447 4.527 -0.006 0.000 0.299 159 F C 2.198 178.036 175.800 0.062 0.000 1.087 159 F CA 1.064 59.115 58.000 0.085 0.000 1.340 159 F CB -0.005 39.118 39.000 0.206 0.000 1.031 159 F HN -0.073 nan 8.300 nan 0.000 0.500 160 R N -0.308 120.209 120.500 0.029 0.000 2.096 160 R HA -0.171 4.165 4.340 -0.007 0.000 0.235 160 R C 2.204 178.430 176.300 -0.123 0.000 1.127 160 R CA 1.668 57.716 56.100 -0.086 0.000 0.968 160 R CB -0.361 29.875 30.300 -0.106 0.000 0.861 160 R HN 0.427 nan 8.270 nan 0.000 0.440 161 Q N 0.179 119.925 119.800 -0.090 0.000 2.046 161 Q HA -0.110 4.226 4.340 -0.007 0.000 0.200 161 Q C 2.156 178.061 176.000 -0.159 0.000 0.975 161 Q CA 1.248 57.000 55.803 -0.086 0.000 0.836 161 Q CB -0.034 28.669 28.738 -0.058 0.000 0.896 161 Q HN 0.351 nan 8.270 nan 0.000 0.428 162 I N -0.069 120.384 120.570 -0.196 0.000 2.179 162 I HA -0.263 3.903 4.170 -0.007 0.000 0.242 162 I C 2.206 178.104 176.117 -0.364 0.000 1.088 162 I CA 0.868 62.014 61.300 -0.257 0.000 1.357 162 I CB -0.187 37.702 38.000 -0.186 0.000 1.051 162 I HN 0.035 nan 8.210 nan 0.000 0.409 163 V N -0.224 119.405 119.914 -0.475 0.000 2.343 163 V HA -0.296 3.820 4.120 -0.007 0.000 0.247 163 V C 2.592 178.543 176.094 -0.238 0.000 1.051 163 V CA 2.192 64.264 62.300 -0.379 0.000 1.036 163 V CB -0.532 31.057 31.823 -0.390 0.000 0.654 163 V HN 0.480 nan 8.190 nan 0.000 0.451 164 S N -0.089 115.499 115.700 -0.186 0.000 2.370 164 S HA -0.203 4.263 4.470 -0.007 0.000 0.226 164 S C 2.120 176.538 174.600 -0.304 0.000 1.033 164 S CA 1.775 59.923 58.200 -0.087 0.000 1.011 164 S CB -0.322 62.906 63.200 0.048 0.000 0.852 164 S HN 0.610 nan 8.310 nan 0.000 0.457 165 A N 0.583 123.062 122.820 -0.570 0.000 1.898 165 A HA 0.030 4.346 4.320 -0.007 0.000 0.216 165 A C 2.350 179.534 177.584 -0.667 0.000 1.181 165 A CA 1.730 53.174 52.037 -0.988 0.000 0.620 165 A CB -0.941 17.602 19.000 -0.763 0.000 0.819 165 A HN 0.466 nan 8.150 nan 0.000 0.442 166 V N 0.065 119.628 119.914 -0.585 0.000 2.453 166 V HA -0.199 3.917 4.120 -0.007 0.000 0.247 166 V C 2.711 178.424 176.094 -0.636 0.000 1.048 166 V CA 1.932 63.803 62.300 -0.714 0.000 1.049 166 V CB -0.562 30.954 31.823 -0.511 0.000 0.672 166 V HN 0.668 nan 8.190 nan 0.000 0.457 167 Q N -0.487 119.107 119.800 -0.343 0.000 2.167 167 Q HA -0.234 4.102 4.340 -0.007 0.000 0.202 167 Q C 2.164 178.132 176.000 -0.053 0.000 0.970 167 Q CA 1.899 57.613 55.803 -0.148 0.000 0.855 167 Q CB -0.276 28.450 28.738 -0.021 0.000 0.911 167 Q HN 0.764 nan 8.270 nan 0.000 0.438 168 Y N 0.392 120.572 120.300 -0.200 0.000 2.145 168 Y HA -0.251 4.295 4.550 -0.007 0.000 0.286 168 Y C 2.471 178.307 175.900 -0.107 0.000 1.145 168 Y CA 1.866 59.913 58.100 -0.088 0.000 1.148 168 Y CB -0.603 37.806 38.460 -0.086 0.000 0.981 168 Y HN 0.201 nan 8.280 nan 0.000 0.507 169 C N 0.498 119.627 119.300 -0.286 0.000 2.413 169 C HA -0.239 4.217 4.460 -0.007 0.000 0.277 169 C C 2.524 177.487 174.990 -0.046 0.000 1.228 169 C CA 1.769 60.630 59.018 -0.262 0.000 1.731 169 C CB -1.723 25.808 27.740 -0.350 0.000 2.042 169 C HN 0.678 nan 8.230 nan 0.000 0.468 170 H N -0.217 118.812 119.070 -0.069 0.000 2.353 170 H HA -0.244 4.307 4.556 -0.007 0.000 0.298 170 H C 2.412 177.712 175.328 -0.047 0.000 1.103 170 H CA 1.626 57.665 56.048 -0.016 0.000 1.293 170 H CB -0.205 29.565 29.762 0.013 0.000 1.372 170 H HN 0.590 nan 8.280 nan 0.000 0.501 171 Q N 1.428 121.257 119.800 0.050 0.000 2.124 171 Q HA -0.121 4.215 4.340 -0.007 0.000 0.202 171 Q C 1.162 177.127 176.000 -0.058 0.000 0.977 171 Q CA 1.218 57.017 55.803 -0.006 0.000 0.850 171 Q CB 0.213 28.941 28.738 -0.017 0.000 0.901 171 Q HN 0.370 nan 8.270 nan 0.000 0.429 172 K N 0.170 120.490 120.400 -0.133 0.000 2.504 172 K HA 0.095 4.411 4.320 -0.007 0.000 0.199 172 K C -0.372 176.198 176.600 -0.050 0.000 1.028 172 K CA 0.018 56.233 56.287 -0.121 0.000 1.164 172 K CB 0.324 32.690 32.500 -0.223 0.000 0.877 172 K HN 0.174 nan 8.250 nan 0.000 0.508 173 R N 0.641 121.135 120.500 -0.010 0.000 3.656 173 R HA -0.129 4.207 4.340 -0.007 0.000 0.297 173 R C -0.659 175.659 176.300 0.029 0.000 1.166 173 R CA 0.490 56.595 56.100 0.008 0.000 0.799 173 R CB -1.406 28.890 30.300 -0.007 0.000 1.285 173 R HN 0.130 nan 8.270 nan 0.000 0.477 174 I N 1.235 121.855 120.570 0.082 0.000 2.354 174 I HA 0.308 4.474 4.170 -0.007 0.000 0.286 174 I C 0.411 176.702 176.117 0.290 0.000 1.007 174 I CA -0.624 60.745 61.300 0.116 0.000 1.167 174 I CB 1.538 39.594 38.000 0.093 0.000 1.320 174 I HN -0.189 nan 8.210 nan 0.000 0.458 175 V N 6.161 126.162 119.914 0.144 0.000 2.628 175 V HA 0.274 4.390 4.120 -0.007 0.000 0.306 175 V C 0.688 176.731 176.094 -0.085 0.000 1.045 175 V CA -0.479 61.910 62.300 0.147 0.000 0.905 175 V CB 2.242 34.051 31.823 -0.022 0.000 0.997 175 V HN 0.724 nan 8.190 nan 0.000 0.436 176 H N 4.519 123.329 119.070 -0.432 0.000 2.361 176 H HA 0.113 4.665 4.556 -0.007 0.000 0.308 176 H C 1.724 176.875 175.328 -0.295 0.000 1.053 176 H CA 1.594 57.238 56.048 -0.674 0.000 1.377 176 H CB 0.228 29.188 29.762 -1.336 0.000 1.434 176 H HN 0.687 nan 8.280 nan 0.000 0.548 177 R N 0.370 120.758 120.500 -0.187 0.000 3.770 177 R HA -0.208 4.128 4.340 -0.007 0.000 0.305 177 R C -1.012 175.224 176.300 -0.106 0.000 1.184 177 R CA 1.540 57.547 56.100 -0.155 0.000 0.823 177 R CB -2.730 27.462 30.300 -0.180 0.000 1.285 177 R HN 0.514 nan 8.270 nan 0.000 0.499 178 D N 0.103 120.338 120.400 -0.274 0.000 2.783 178 D HA 0.306 4.942 4.640 -0.007 0.000 0.306 178 D C -0.000 176.276 176.300 -0.040 0.000 1.633 178 D CA -0.390 53.462 54.000 -0.247 0.000 0.796 178 D CB 0.273 40.794 40.800 -0.465 0.000 1.230 178 D HN 0.306 nan 8.370 nan 0.000 0.441 179 L N 1.098 122.409 121.223 0.147 0.000 2.485 179 L HA 0.229 4.565 4.340 -0.007 0.000 0.275 179 L C 0.611 177.446 176.870 -0.058 0.000 1.207 179 L CA 0.736 55.665 54.840 0.149 0.000 0.855 179 L CB 0.543 42.674 42.059 0.119 0.000 1.114 179 L HN -0.071 nan 8.230 nan 0.000 0.485 180 K N 1.067 121.353 120.400 -0.191 0.000 2.499 180 K HA 0.475 4.791 4.320 -0.007 0.000 0.277 180 K C 0.395 176.770 176.600 -0.374 0.000 1.025 180 K CA -0.468 55.653 56.287 -0.277 0.000 0.900 180 K CB 1.502 33.989 32.500 -0.021 0.000 1.494 180 K HN 0.440 nan 8.250 nan 0.000 0.442 181 A N 0.982 123.662 122.820 -0.232 0.000 1.933 181 A HA -0.190 4.126 4.320 -0.007 0.000 0.218 181 A C 1.718 179.307 177.584 0.009 0.000 1.175 181 A CA 2.021 54.020 52.037 -0.064 0.000 0.628 181 A CB -0.762 18.302 19.000 0.107 0.000 0.814 181 A HN 0.851 nan 8.150 nan 0.000 0.444 182 E N 0.045 120.257 120.200 0.020 0.000 2.409 182 E HA -0.184 4.162 4.350 -0.007 0.000 0.198 182 E C 1.128 177.749 176.600 0.034 0.000 1.024 182 E CA 1.300 57.726 56.400 0.044 0.000 0.861 182 E CB -0.576 29.154 29.700 0.050 0.000 0.788 182 E HN 0.760 nan 8.360 nan 0.000 0.521 183 N N -0.135 118.570 118.700 0.007 0.000 2.416 183 N HA 0.046 4.782 4.740 -0.007 0.000 0.177 183 N C -0.645 174.869 175.510 0.007 0.000 1.036 183 N CA 0.251 53.305 53.050 0.006 0.000 0.901 183 N CB 0.242 38.717 38.487 -0.021 0.000 0.976 183 N HN 0.039 nan 8.380 nan 0.000 0.444 184 L N 1.514 122.741 121.223 0.007 0.000 2.298 184 L HA 0.459 4.795 4.340 -0.007 0.000 0.284 184 L C -0.717 176.167 176.870 0.025 0.000 1.013 184 L CA -0.123 54.725 54.840 0.013 0.000 0.824 184 L CB 1.188 43.265 42.059 0.030 0.000 1.221 184 L HN 0.009 nan 8.230 nan 0.000 0.418 185 L N 3.652 124.876 121.223 0.002 0.000 2.279 185 L HA 0.661 4.997 4.340 -0.007 0.000 0.262 185 L C -0.792 176.056 176.870 -0.037 0.000 1.019 185 L CA -0.929 53.908 54.840 -0.006 0.000 0.823 185 L CB 2.075 44.124 42.059 -0.017 0.000 1.358 185 L HN 0.321 nan 8.230 nan 0.000 0.432 186 L N 0.672 121.863 121.223 -0.054 0.000 2.346 186 L HA 0.395 4.731 4.340 -0.007 0.000 0.276 186 L C -0.714 176.094 176.870 -0.103 0.000 1.006 186 L CA -0.781 54.005 54.840 -0.090 0.000 0.817 186 L CB 1.957 43.946 42.059 -0.117 0.000 1.272 186 L HN 0.638 nan 8.230 nan 0.000 0.421 187 D N 1.895 122.234 120.400 -0.102 0.000 2.478 187 D HA 0.240 4.876 4.640 -0.007 0.000 0.274 187 D C 0.934 177.178 176.300 -0.093 0.000 1.234 187 D CA -0.214 53.719 54.000 -0.111 0.000 1.069 187 D CB 0.902 41.654 40.800 -0.080 0.000 1.113 187 D HN 0.468 nan 8.370 nan 0.000 0.571 188 A N -0.783 121.991 122.820 -0.076 0.000 2.121 188 A HA -0.096 4.220 4.320 -0.007 0.000 0.218 188 A C 1.139 178.701 177.584 -0.036 0.000 1.154 188 A CA 1.136 53.146 52.037 -0.044 0.000 0.679 188 A CB -0.432 18.558 19.000 -0.016 0.000 0.795 188 A HN 0.522 nan 8.150 nan 0.000 0.458 189 D N -1.020 119.354 120.400 -0.044 0.000 2.388 189 D HA 0.193 4.829 4.640 -0.007 0.000 0.221 189 D C 0.306 176.567 176.300 -0.065 0.000 1.133 189 D CA 0.026 54.000 54.000 -0.043 0.000 0.831 189 D CB 0.514 41.294 40.800 -0.033 0.000 0.962 189 D HN 0.161 nan 8.370 nan 0.000 0.502 190 M N -0.061 119.485 119.600 -0.090 0.000 2.899 190 M HA -0.202 4.274 4.480 -0.007 0.000 0.195 190 M C -0.531 175.699 176.300 -0.117 0.000 0.603 190 M CA 0.509 55.726 55.300 -0.139 0.000 0.712 190 M CB -2.153 30.355 32.600 -0.154 0.000 2.569 190 M HN 0.053 nan 8.290 nan 0.000 0.406 191 N N 0.759 119.408 118.700 -0.086 0.000 2.524 191 N HA 0.411 5.147 4.740 -0.007 0.000 0.283 191 N C 0.289 175.753 175.510 -0.076 0.000 1.142 191 N CA -0.455 52.552 53.050 -0.072 0.000 0.984 191 N CB 1.167 39.619 38.487 -0.057 0.000 1.155 191 N HN 0.196 nan 8.380 nan 0.000 0.467 192 I N 1.757 122.287 120.570 -0.067 0.000 2.575 192 I HA 0.081 4.247 4.170 -0.007 0.000 0.285 192 I C 0.461 176.540 176.117 -0.063 0.000 1.085 192 I CA 0.226 61.488 61.300 -0.063 0.000 1.403 192 I CB 0.294 38.260 38.000 -0.056 0.000 1.409 192 I HN 0.165 nan 8.210 nan 0.000 0.557 193 K N 6.451 126.816 120.400 -0.059 0.000 2.579 193 K HA 0.416 4.732 4.320 -0.007 0.000 0.250 193 K C -0.847 175.723 176.600 -0.049 0.000 0.952 193 K CA -0.778 55.476 56.287 -0.056 0.000 0.857 193 K CB 2.213 34.683 32.500 -0.051 0.000 1.123 193 K HN 0.268 nan 8.250 nan 0.000 0.433 194 I N 2.308 122.836 120.570 -0.068 0.000 2.416 194 I HA 0.262 4.428 4.170 -0.007 0.000 0.288 194 I C 0.637 176.754 176.117 -0.001 0.000 1.051 194 I CA -0.486 60.779 61.300 -0.058 0.000 1.375 194 I CB 0.601 38.513 38.000 -0.147 0.000 1.407 194 I HN 0.552 nan 8.210 nan 0.000 0.516 195 A N 4.713 127.553 122.820 0.033 0.000 2.355 195 A HA 0.612 4.928 4.320 -0.007 0.000 0.324 195 A C 0.209 177.870 177.584 0.129 0.000 1.117 195 A CA -0.444 51.638 52.037 0.075 0.000 0.785 195 A CB 0.753 19.783 19.000 0.050 0.000 1.254 195 A HN 0.812 nan 8.150 nan 0.000 0.453 196 D N -0.945 119.600 120.400 0.242 0.000 2.911 196 D HA -0.191 4.445 4.640 -0.007 0.000 0.227 196 D C -0.449 176.033 176.300 0.303 0.000 1.164 196 D CA 1.370 55.620 54.000 0.416 0.000 0.782 196 D CB -1.349 39.595 40.800 0.239 0.000 1.094 196 D HN 0.475 nan 8.370 nan 0.000 0.425 197 F N 0.775 120.700 119.950 -0.042 0.000 2.445 197 F HA 0.428 4.951 4.527 -0.007 0.000 0.359 197 F C 1.566 177.009 175.800 -0.595 0.000 1.101 197 F CA 1.114 58.831 58.000 -0.471 0.000 1.177 197 F CB 0.862 39.650 39.000 -0.353 0.000 1.110 197 F HN 0.142 nan 8.300 nan 0.000 0.522 198 G N 4.075 112.557 108.800 -0.530 0.000 2.157 198 G HA2 -0.280 3.676 3.960 -0.007 0.000 0.248 198 G HA3 -0.280 3.676 3.960 -0.007 0.000 0.248 198 G C -0.388 174.259 174.900 -0.422 0.000 0.979 198 G CA -0.136 44.704 45.100 -0.433 0.000 0.650 198 G HN 0.502 nan 8.290 nan 0.000 0.529 199 F N 1.485 121.522 119.950 0.145 0.000 2.492 199 F HA 0.714 5.237 4.527 -0.007 0.000 0.327 199 F C 0.934 176.817 175.800 0.137 0.000 1.079 199 F CA -1.002 57.081 58.000 0.137 0.000 0.967 199 F CB 1.805 40.881 39.000 0.126 0.000 1.169 199 F HN 0.012 nan 8.300 nan 0.000 0.472 200 S N 1.743 117.644 115.700 0.334 0.000 2.562 200 S HA 0.037 4.503 4.470 -0.007 0.000 0.281 200 S C 1.093 175.763 174.600 0.117 0.000 1.333 200 S CA -0.654 57.644 58.200 0.164 0.000 1.052 200 S CB 0.407 63.671 63.200 0.106 0.000 0.884 200 S HN 0.548 nan 8.310 nan 0.000 0.506 201 N N 1.994 120.702 118.700 0.013 0.000 2.348 201 N HA -0.151 4.585 4.740 -0.007 0.000 0.185 201 N C 1.628 177.061 175.510 -0.129 0.000 1.019 201 N CA 0.677 53.706 53.050 -0.036 0.000 0.880 201 N CB -0.205 38.233 38.487 -0.082 0.000 0.965 201 N HN 0.812 nan 8.380 nan 0.000 0.437 202 E N -0.212 119.834 120.200 -0.256 0.000 2.171 202 E HA -0.164 4.182 4.350 -0.007 0.000 0.197 202 E C 0.217 176.522 176.600 -0.493 0.000 0.997 202 E CA 1.119 57.214 56.400 -0.508 0.000 0.810 202 E CB -0.006 29.203 29.700 -0.819 0.000 0.738 202 E HN 0.291 nan 8.360 nan 0.000 0.467 203 F N 0.145 120.125 119.950 0.050 0.000 2.654 203 F HA 0.176 4.699 4.527 -0.006 0.000 0.303 203 F C 0.546 176.347 175.800 0.002 0.000 1.099 203 F CA -0.047 57.977 58.000 0.040 0.000 1.270 203 F CB 0.431 39.435 39.000 0.006 0.000 1.024 203 F HN -0.112 nan 8.300 nan 0.000 0.548 204 T N -2.763 111.852 114.554 0.101 0.000 2.912 204 T HA 0.383 4.729 4.350 -0.007 0.000 0.280 204 T C 1.483 176.195 174.700 0.020 0.000 0.989 204 T CA -0.156 61.982 62.100 0.064 0.000 0.995 204 T CB 1.725 70.629 68.868 0.060 0.000 1.077 204 T HN -0.042 nan 8.240 nan 0.000 0.531 205 V N -0.215 119.712 119.914 0.021 0.000 2.427 205 V HA 0.110 4.226 4.120 -0.007 0.000 0.248 205 V C 2.704 178.786 176.094 -0.021 0.000 1.051 205 V CA 1.704 64.007 62.300 0.005 0.000 1.048 205 V CB -2.274 29.561 31.823 0.020 0.000 0.666 205 V HN 1.180 nan 8.190 nan 0.000 0.456 206 G N 1.618 110.407 108.800 -0.017 0.000 3.135 206 G HA2 -0.090 3.865 3.960 -0.007 0.000 0.315 206 G HA3 -0.090 3.865 3.960 -0.007 0.000 0.315 206 G C 1.162 176.026 174.900 -0.061 0.000 1.187 206 G CA 2.162 47.239 45.100 -0.038 0.000 1.089 206 G HN 2.213 nan 8.290 nan 0.000 0.972 207 G N -2.105 106.636 108.800 -0.097 0.000 3.226 207 G HA2 0.126 4.082 3.960 -0.007 0.000 0.685 207 G HA3 0.126 4.082 3.960 -0.007 0.000 0.685 207 G C 0.195 175.001 174.900 -0.158 0.000 1.207 207 G CA 0.723 45.754 45.100 -0.115 0.000 0.877 207 G HN 0.617 nan 8.290 nan 0.000 0.585 208 K N 0.734 121.018 120.400 -0.192 0.000 2.001 208 K HA -0.177 4.139 4.320 -0.007 0.000 0.223 208 K C 2.412 178.876 176.600 -0.226 0.000 1.055 208 K CA 2.220 58.367 56.287 -0.233 0.000 0.965 208 K CB -0.151 32.214 32.500 -0.226 0.000 0.730 208 K HN 0.776 nan 8.250 nan 0.000 0.449 209 L N 0.296 121.410 121.223 -0.181 0.000 2.627 209 L HA 0.026 4.362 4.340 -0.007 0.000 0.232 209 L C -0.108 176.644 176.870 -0.196 0.000 1.150 209 L CA 0.615 55.347 54.840 -0.180 0.000 0.917 209 L CB 0.229 42.223 42.059 -0.108 0.000 1.104 209 L HN 0.118 nan 8.230 nan 0.000 0.445 210 D N 0.014 120.294 120.400 -0.199 0.000 2.402 210 D HA 0.208 4.844 4.640 -0.007 0.000 0.216 210 D C 2.031 178.200 176.300 -0.217 0.000 1.128 210 D CA 0.639 54.545 54.000 -0.158 0.000 0.833 210 D CB 0.877 41.625 40.800 -0.087 0.000 0.971 210 D HN 0.391 nan 8.370 nan 0.000 0.503 211 A N 0.090 122.673 122.820 -0.395 0.000 2.032 211 A HA -0.197 4.119 4.320 -0.007 0.000 0.221 211 A C 1.232 178.610 177.584 -0.343 0.000 1.165 211 A CA 1.220 52.986 52.037 -0.452 0.000 0.645 211 A CB -0.592 18.025 19.000 -0.638 0.000 0.807 211 A HN 0.196 nan 8.150 nan 0.000 0.453 212 F N -2.622 117.315 119.950 -0.022 0.000 2.721 212 F HA 0.159 4.682 4.527 -0.006 0.000 0.301 212 F C 2.193 177.998 175.800 0.009 0.000 1.096 212 F CA -1.006 56.986 58.000 -0.014 0.000 1.308 212 F CB -1.389 37.599 39.000 -0.021 0.000 1.086 212 F HN 0.240 nan 8.300 nan 0.000 0.587 213 C N 0.806 120.183 119.300 0.129 0.000 2.376 213 C HA -0.150 4.306 4.460 -0.007 0.000 0.275 213 C C 2.866 177.922 174.990 0.110 0.000 1.200 213 C CA 2.106 61.185 59.018 0.102 0.000 1.756 213 C CB -1.233 26.539 27.740 0.054 0.000 2.050 213 C HN 0.617 nan 8.230 nan 0.000 0.460 214 G N -1.772 107.092 108.800 0.108 0.000 3.126 214 G HA2 0.386 4.342 3.960 -0.007 0.000 0.224 214 G HA3 0.386 4.342 3.960 -0.007 0.000 0.224 214 G C 1.458 176.478 174.900 0.199 0.000 1.142 214 G CA 0.843 46.023 45.100 0.132 0.000 0.759 214 G HN 0.633 nan 8.290 nan 0.000 0.550 215 A N 1.646 124.576 122.820 0.183 0.000 1.935 215 A HA 0.242 4.558 4.320 -0.007 0.000 0.214 215 A C 0.473 178.198 177.584 0.235 0.000 1.178 215 A CA 0.970 53.136 52.037 0.216 0.000 0.640 215 A CB -0.593 18.496 19.000 0.149 0.000 0.825 215 A HN 0.252 nan 8.150 nan 0.000 0.447 216 P HA -0.102 nan 4.420 nan 0.000 0.216 216 P C -1.459 175.948 177.300 0.178 0.000 1.150 216 P CA 1.519 64.724 63.100 0.174 0.000 0.837 216 P CB -0.896 30.900 31.700 0.160 0.000 0.786 217 P HA -0.105 nan 4.420 nan 0.000 0.225 217 P C 0.656 177.881 177.300 -0.124 0.000 1.148 217 P CA 1.332 64.395 63.100 -0.061 0.000 0.779 217 P CB -0.449 31.074 31.700 -0.294 0.000 0.780 218 Y N -1.552 118.869 120.300 0.201 0.000 2.467 218 Y HA 0.428 4.975 4.550 -0.005 0.000 0.250 218 Y C 1.217 177.330 175.900 0.355 0.000 1.155 218 Y CA -0.648 57.612 58.100 0.266 0.000 1.249 218 Y CB -0.345 38.224 38.460 0.182 0.000 1.146 218 Y HN -0.193 nan 8.280 nan 0.000 0.524 219 A N 1.245 124.288 122.820 0.372 0.000 2.440 219 A HA 0.610 4.926 4.320 -0.007 0.000 0.251 219 A C 0.552 178.187 177.584 0.085 0.000 1.089 219 A CA -0.119 52.069 52.037 0.253 0.000 0.779 219 A CB -0.105 18.929 19.000 0.056 0.000 1.022 219 A HN 0.327 nan 8.150 nan 0.000 0.492 220 A N 4.115 126.924 122.820 -0.017 0.000 2.407 220 A HA 0.551 4.867 4.320 -0.007 0.000 0.248 220 A C -1.007 176.273 177.584 -0.506 0.000 1.082 220 A CA -1.124 50.519 52.037 -0.658 0.000 0.785 220 A CB -0.086 18.732 19.000 -0.302 0.000 1.020 220 A HN 0.658 nan 8.150 nan 0.000 0.489 221 P HA -0.211 nan 4.420 nan 0.000 0.219 221 P C 0.994 178.184 177.300 -0.184 0.000 1.146 221 P CA 1.459 64.323 63.100 -0.393 0.000 0.808 221 P CB 0.010 31.400 31.700 -0.516 0.000 0.779 222 E N 0.225 120.330 120.200 -0.159 0.000 2.273 222 E HA -0.194 4.152 4.350 -0.007 0.000 0.198 222 E C 1.975 178.535 176.600 -0.067 0.000 1.002 222 E CA 0.814 57.187 56.400 -0.045 0.000 0.828 222 E CB -1.290 28.413 29.700 0.005 0.000 0.747 222 E HN 0.215 nan 8.360 nan 0.000 0.491 223 L N 0.396 121.490 121.223 -0.215 0.000 2.017 223 L HA -0.119 4.217 4.340 -0.007 0.000 0.208 223 L C 2.107 178.617 176.870 -0.600 0.000 1.073 223 L CA 1.661 56.070 54.840 -0.717 0.000 0.745 223 L CB -0.486 40.835 42.059 -1.229 0.000 0.894 223 L HN -0.038 nan 8.230 nan 0.000 0.432 224 F N -0.979 118.844 119.950 -0.211 0.000 2.780 224 F HA 0.067 4.593 4.527 -0.002 0.000 0.299 224 F C 2.212 177.928 175.800 -0.140 0.000 1.146 224 F CA 0.404 58.299 58.000 -0.176 0.000 1.428 224 F CB -0.475 38.420 39.000 -0.175 0.000 1.115 224 F HN 0.202 nan 8.300 nan 0.000 0.583 225 Q N -0.340 119.461 119.800 0.003 0.000 2.360 225 Q HA 0.235 4.571 4.340 -0.007 0.000 0.202 225 Q C 1.578 177.557 176.000 -0.035 0.000 0.915 225 Q CA 0.511 56.306 55.803 -0.013 0.000 0.943 225 Q CB 0.390 29.111 28.738 -0.028 0.000 1.064 225 Q HN 0.424 nan 8.270 nan 0.000 0.511 226 G N 1.564 110.325 108.800 -0.064 0.000 2.136 226 G HA2 -0.277 3.679 3.960 -0.007 0.000 0.242 226 G HA3 -0.277 3.679 3.960 -0.007 0.000 0.242 226 G C -0.130 174.740 174.900 -0.050 0.000 0.989 226 G CA 0.116 45.177 45.100 -0.066 0.000 0.682 226 G HN 0.186 nan 8.290 nan 0.000 0.522 227 K N 0.156 120.532 120.400 -0.040 0.000 2.106 227 K HA 0.539 4.855 4.320 -0.007 0.000 0.246 227 K C 0.717 177.321 176.600 0.007 0.000 0.987 227 K CA -0.968 55.309 56.287 -0.018 0.000 0.904 227 K CB 0.697 33.187 32.500 -0.017 0.000 1.071 227 K HN -0.060 nan 8.250 nan 0.000 0.453 228 K N 1.291 121.693 120.400 0.003 0.000 2.561 228 K HA -0.132 4.184 4.320 -0.007 0.000 0.280 228 K C -0.493 176.143 176.600 0.060 0.000 0.975 228 K CA 0.876 57.172 56.287 0.015 0.000 1.024 228 K CB 0.069 32.562 32.500 -0.011 0.000 0.883 228 K HN 0.569 nan 8.250 nan 0.000 0.496 229 Y N 2.589 122.835 120.300 -0.090 0.000 2.473 229 Y HA 0.091 4.637 4.550 -0.006 0.000 0.345 229 Y C -0.407 175.440 175.900 -0.088 0.000 0.932 229 Y CA -0.536 57.502 58.100 -0.103 0.000 1.124 229 Y CB 0.164 38.544 38.460 -0.134 0.000 1.162 229 Y HN 0.629 nan 8.280 nan 0.000 0.629 230 D N -1.714 118.613 120.400 -0.121 0.000 2.497 230 D HA 0.261 4.897 4.640 -0.007 0.000 0.256 230 D C 0.799 177.016 176.300 -0.137 0.000 1.273 230 D CA 0.117 54.054 54.000 -0.105 0.000 0.812 230 D CB -0.002 40.770 40.800 -0.047 0.000 1.190 230 D HN 0.346 nan 8.370 nan 0.000 0.524 231 G N 1.016 109.714 108.800 -0.170 0.000 2.521 231 G HA2 0.491 4.447 3.960 -0.007 0.000 0.323 231 G HA3 0.491 4.447 3.960 -0.007 0.000 0.323 231 G C -1.696 173.077 174.900 -0.210 0.000 1.211 231 G CA -1.565 43.438 45.100 -0.162 0.000 0.979 231 G HN -0.202 nan 8.290 nan 0.000 0.490 232 P HA -0.069 nan 4.420 nan 0.000 0.225 232 P C 0.868 178.078 177.300 -0.150 0.000 1.148 232 P CA 0.948 63.768 63.100 -0.467 0.000 0.779 232 P CB 0.390 31.680 31.700 -0.682 0.000 0.780 233 E N 0.023 120.168 120.200 -0.091 0.000 2.118 233 E HA -0.116 4.230 4.350 -0.007 0.000 0.195 233 E C 2.136 178.764 176.600 0.046 0.000 0.992 233 E CA 0.837 57.243 56.400 0.009 0.000 0.804 233 E CB -1.358 28.337 29.700 -0.008 0.000 0.741 233 E HN 0.067 nan 8.360 nan 0.000 0.458 234 V N 1.713 121.574 119.914 -0.089 0.000 2.287 234 V HA -0.277 3.839 4.120 -0.007 0.000 0.248 234 V C 1.550 177.698 176.094 0.090 0.000 1.053 234 V CA 2.162 64.373 62.300 -0.149 0.000 1.027 234 V CB -0.460 31.020 31.823 -0.571 0.000 0.646 234 V HN 0.236 nan 8.190 nan 0.000 0.447 235 D N -0.233 120.252 120.400 0.141 0.000 2.178 235 D HA -0.103 4.533 4.640 -0.007 0.000 0.202 235 D C 2.147 178.665 176.300 0.363 0.000 0.974 235 D CA 1.015 55.195 54.000 0.299 0.000 0.841 235 D CB -0.261 40.827 40.800 0.480 0.000 0.953 235 D HN 0.320 nan 8.370 nan 0.000 0.478 236 V N 0.994 121.126 119.914 0.363 0.000 2.287 236 V HA -0.225 3.891 4.120 -0.007 0.000 0.248 236 V C 2.228 178.626 176.094 0.506 0.000 1.053 236 V CA 1.493 64.054 62.300 0.435 0.000 1.027 236 V CB -0.580 31.437 31.823 0.322 0.000 0.646 236 V HN 0.411 nan 8.190 nan 0.000 0.447 237 W N 1.170 122.618 121.300 0.247 0.000 2.335 237 W HA -0.222 4.433 4.660 -0.008 0.000 0.311 237 W C 2.499 179.153 176.519 0.226 0.000 1.213 237 W CA 2.172 59.654 57.345 0.229 0.000 1.274 237 W CB -0.520 29.027 29.460 0.144 0.000 1.148 237 W HN 0.343 nan 8.180 nan 0.000 0.498 238 S N 1.282 117.270 115.700 0.479 0.000 2.400 238 S HA -0.200 4.266 4.470 -0.007 0.000 0.232 238 S C 1.696 176.438 174.600 0.235 0.000 1.025 238 S CA 1.455 59.897 58.200 0.403 0.000 0.993 238 S CB -0.562 62.873 63.200 0.392 0.000 0.808 238 S HN 0.091 nan 8.310 nan 0.000 0.478 239 L N 1.545 122.884 121.223 0.192 0.000 2.141 239 L HA 0.058 4.394 4.340 -0.007 0.000 0.209 239 L C 2.504 179.200 176.870 -0.289 0.000 1.094 239 L CA 1.368 56.259 54.840 0.086 0.000 0.763 239 L CB -1.565 40.585 42.059 0.152 0.000 0.908 239 L HN 0.373 nan 8.230 nan 0.000 0.437 240 G N -1.143 107.405 108.800 -0.421 0.000 2.418 240 G HA2 -0.175 3.781 3.960 -0.007 0.000 0.217 240 G HA3 -0.175 3.781 3.960 -0.007 0.000 0.217 240 G C 1.662 176.287 174.900 -0.458 0.000 1.158 240 G CA 0.974 45.703 45.100 -0.618 0.000 0.771 240 G HN 0.253 nan 8.290 nan 0.000 0.545 241 V N 1.148 120.870 119.914 -0.320 0.000 2.287 241 V HA -0.195 3.921 4.120 -0.007 0.000 0.248 241 V C 2.779 178.846 176.094 -0.045 0.000 1.053 241 V CA 1.711 63.888 62.300 -0.205 0.000 1.027 241 V CB -0.425 31.349 31.823 -0.083 0.000 0.646 241 V HN 0.391 nan 8.190 nan 0.000 0.447 242 I N -0.644 119.974 120.570 0.079 0.000 2.179 242 I HA -0.243 3.923 4.170 -0.007 0.000 0.242 242 I C 2.413 178.493 176.117 -0.061 0.000 1.088 242 I CA 1.386 62.779 61.300 0.155 0.000 1.357 242 I CB -0.391 37.742 38.000 0.222 0.000 1.051 242 I HN 0.311 nan 8.210 nan 0.000 0.409 243 L N 0.287 121.283 121.223 -0.378 0.000 2.013 243 L HA -0.308 4.027 4.340 -0.007 0.000 0.212 243 L C 2.484 179.099 176.870 -0.425 0.000 1.073 243 L CA 2.026 56.398 54.840 -0.779 0.000 0.753 243 L CB -1.027 40.176 42.059 -1.425 0.000 0.890 243 L HN 0.241 nan 8.230 nan 0.000 0.432 244 Y N 0.405 120.444 120.300 -0.436 0.000 2.165 244 Y HA -0.312 4.235 4.550 -0.006 0.000 0.286 244 Y C 2.766 178.565 175.900 -0.169 0.000 1.155 244 Y CA 2.622 60.522 58.100 -0.332 0.000 1.164 244 Y CB -0.640 37.569 38.460 -0.420 0.000 0.978 244 Y HN 0.517 nan 8.280 nan 0.000 0.513 245 T N -1.906 112.705 114.554 0.096 0.000 2.867 245 T HA -0.180 4.166 4.350 -0.007 0.000 0.268 245 T C 1.952 176.689 174.700 0.061 0.000 1.057 245 T CA 1.556 63.760 62.100 0.174 0.000 1.136 245 T CB -0.814 68.287 68.868 0.388 0.000 0.874 245 T HN 0.406 nan 8.240 nan 0.000 0.466 246 L N 1.439 122.663 121.223 0.000 0.000 2.093 246 L HA 0.013 4.349 4.340 -0.007 0.000 0.208 246 L C 2.975 179.821 176.870 -0.040 0.000 1.085 246 L CA 1.286 56.130 54.840 0.006 0.000 0.755 246 L CB -0.514 41.545 42.059 -0.001 0.000 0.904 246 L HN 0.359 nan 8.230 nan 0.000 0.435 247 V N -4.841 114.996 119.914 -0.129 0.000 3.052 247 V HA 0.024 4.140 4.120 -0.007 0.000 0.254 247 V C 2.082 178.117 176.094 -0.098 0.000 1.100 247 V CA 1.186 63.416 62.300 -0.117 0.000 1.112 247 V CB 0.168 31.882 31.823 -0.183 0.000 0.738 247 V HN 0.451 nan 8.190 nan 0.000 0.469 248 S N -0.678 114.915 115.700 -0.180 0.000 2.524 248 S HA 0.466 4.932 4.470 -0.007 0.000 0.222 248 S C 1.814 176.397 174.600 -0.029 0.000 1.040 248 S CA 0.904 59.046 58.200 -0.097 0.000 0.915 248 S CB 0.654 63.620 63.200 -0.390 0.000 0.831 248 S HN 1.689 nan 8.310 nan 0.000 0.492 249 G N 0.501 109.284 108.800 -0.027 0.000 2.179 249 G HA2 -0.206 3.750 3.960 -0.007 0.000 0.260 249 G HA3 -0.206 3.750 3.960 -0.007 0.000 0.260 249 G C 0.101 175.031 174.900 0.049 0.000 0.977 249 G CA 0.239 45.328 45.100 -0.018 0.000 0.641 249 G HN 0.826 nan 8.290 nan 0.000 0.533 250 S N -0.780 115.015 115.700 0.159 0.000 2.627 250 S HA 0.759 5.225 4.470 -0.007 0.000 0.283 250 S C -0.101 174.711 174.600 0.353 0.000 1.127 250 S CA -0.834 57.524 58.200 0.263 0.000 0.863 250 S CB 2.046 65.386 63.200 0.234 0.000 1.121 250 S HN 0.432 nan 8.310 nan 0.000 0.479 251 L N 2.989 124.354 121.223 0.236 0.000 2.395 251 L HA 0.319 4.655 4.340 -0.007 0.000 0.269 251 L C -1.180 175.558 176.870 -0.219 0.000 1.133 251 L CA -1.687 53.157 54.840 0.005 0.000 0.812 251 L CB 0.788 42.782 42.059 -0.108 0.000 1.125 251 L HN 0.515 nan 8.230 nan 0.000 0.452 252 P HA -0.050 nan 4.420 nan 0.000 0.220 252 P C -0.286 176.357 177.300 -1.095 0.000 1.152 252 P CA 1.090 63.325 63.100 -1.442 0.000 0.812 252 P CB 0.255 30.610 31.700 -2.242 0.000 0.792 253 F N 0.119 119.940 119.950 -0.216 0.000 2.477 253 F HA 0.570 5.092 4.527 -0.009 0.000 0.335 253 F C 0.237 175.991 175.800 -0.077 0.000 1.130 253 F CA -1.075 56.872 58.000 -0.088 0.000 0.948 253 F CB 1.327 40.322 39.000 -0.009 0.000 1.154 253 F HN -0.260 nan 8.300 nan 0.000 0.439 254 D N 0.566 121.027 120.400 0.101 0.000 2.570 254 D HA 0.798 5.434 4.640 -0.007 0.000 0.244 254 D C -0.604 175.723 176.300 0.046 0.000 1.178 254 D CA -0.344 53.687 54.000 0.051 0.000 0.881 254 D CB 2.603 43.419 40.800 0.025 0.000 1.453 254 D HN 0.780 nan 8.370 nan 0.000 0.447 255 G N 0.156 108.972 108.800 0.027 0.000 2.576 255 G HA2 0.248 4.204 3.960 -0.007 0.000 0.290 255 G HA3 0.248 4.204 3.960 -0.007 0.000 0.290 255 G C -0.426 174.481 174.900 0.013 0.000 1.442 255 G CA -0.329 44.779 45.100 0.013 0.000 0.792 255 G HN 0.246 nan 8.290 nan 0.000 0.491 256 Q N -0.589 119.215 119.800 0.007 0.000 2.408 256 Q HA 0.112 4.448 4.340 -0.007 0.000 0.205 256 Q C 0.586 176.590 176.000 0.006 0.000 0.919 256 Q CA 0.708 56.517 55.803 0.011 0.000 0.932 256 Q CB 0.378 29.121 28.738 0.009 0.000 1.058 256 Q HN 0.735 nan 8.270 nan 0.000 0.517 257 N N -2.382 116.315 118.700 -0.004 0.000 2.972 257 N HA 0.159 4.895 4.740 -0.007 0.000 0.262 257 N C 0.280 175.776 175.510 -0.024 0.000 1.478 257 N CA -0.652 52.392 53.050 -0.009 0.000 0.841 257 N CB 0.218 38.697 38.487 -0.013 0.000 1.512 257 N HN -0.176 nan 8.380 nan 0.000 0.548 258 L N -0.183 121.025 121.223 -0.024 0.000 2.017 258 L HA -0.078 4.258 4.340 -0.007 0.000 0.208 258 L C 2.476 179.278 176.870 -0.113 0.000 1.073 258 L CA 1.432 56.246 54.840 -0.044 0.000 0.745 258 L CB -0.375 41.673 42.059 -0.019 0.000 0.894 258 L HN 0.719 nan 8.230 nan 0.000 0.432 259 K N 0.571 120.913 120.400 -0.098 0.000 2.020 259 K HA -0.256 4.060 4.320 -0.007 0.000 0.212 259 K C 1.849 178.362 176.600 -0.145 0.000 1.050 259 K CA 2.056 58.267 56.287 -0.127 0.000 0.929 259 K CB -0.095 32.356 32.500 -0.082 0.000 0.714 259 K HN 0.404 nan 8.250 nan 0.000 0.443 260 E N 0.894 121.037 120.200 -0.094 0.000 2.077 260 E HA -0.180 4.166 4.350 -0.007 0.000 0.193 260 E C 2.020 178.564 176.600 -0.092 0.000 0.989 260 E CA 0.795 57.149 56.400 -0.076 0.000 0.800 260 E CB -0.153 29.525 29.700 -0.037 0.000 0.746 260 E HN 0.275 nan 8.360 nan 0.000 0.452 261 L N 1.731 122.895 121.223 -0.097 0.000 2.017 261 L HA -0.191 4.145 4.340 -0.007 0.000 0.208 261 L C 2.426 179.148 176.870 -0.246 0.000 1.073 261 L CA 1.811 56.596 54.840 -0.093 0.000 0.745 261 L CB -0.625 41.407 42.059 -0.044 0.000 0.894 261 L HN 0.080 nan 8.230 nan 0.000 0.432 262 R N 0.217 120.436 120.500 -0.468 0.000 2.091 262 R HA -0.270 4.066 4.340 -0.007 0.000 0.238 262 R C 2.198 178.179 176.300 -0.532 0.000 1.136 262 R CA 2.137 57.675 56.100 -0.935 0.000 0.959 262 R CB -0.197 29.448 30.300 -1.092 0.000 0.856 262 R HN 0.658 nan 8.270 nan 0.000 0.437 263 E N 0.244 120.259 120.200 -0.308 0.000 2.106 263 E HA -0.188 4.158 4.350 -0.007 0.000 0.192 263 E C 1.938 178.467 176.600 -0.119 0.000 0.984 263 E CA 1.267 57.555 56.400 -0.186 0.000 0.806 263 E CB -0.070 29.556 29.700 -0.123 0.000 0.750 263 E HN 0.337 nan 8.360 nan 0.000 0.458 264 R N 0.260 120.716 120.500 -0.073 0.000 2.075 264 R HA -0.061 4.275 4.340 -0.007 0.000 0.232 264 R C 2.483 178.734 176.300 -0.081 0.000 1.126 264 R CA 1.421 57.549 56.100 0.046 0.000 0.963 264 R CB -0.399 30.005 30.300 0.174 0.000 0.858 264 R HN 0.131 nan 8.270 nan 0.000 0.435 265 V N 1.626 121.368 119.914 -0.287 0.000 2.343 265 V HA -0.214 3.902 4.120 -0.007 0.000 0.247 265 V C 2.319 178.196 176.094 -0.362 0.000 1.051 265 V CA 1.603 63.569 62.300 -0.557 0.000 1.036 265 V CB -0.389 31.230 31.823 -0.341 0.000 0.654 265 V HN 0.287 nan 8.190 nan 0.000 0.451 266 L N -0.361 120.715 121.223 -0.245 0.000 2.141 266 L HA -0.140 4.196 4.340 -0.007 0.000 0.209 266 L C 2.695 179.513 176.870 -0.088 0.000 1.094 266 L CA 1.652 56.397 54.840 -0.159 0.000 0.763 266 L CB -0.481 41.493 42.059 -0.143 0.000 0.908 266 L HN 0.291 nan 8.230 nan 0.000 0.437 267 R N 0.218 120.683 120.500 -0.058 0.000 2.119 267 R HA -0.051 4.285 4.340 -0.007 0.000 0.222 267 R C 1.451 177.806 176.300 0.092 0.000 1.088 267 R CA 1.009 57.118 56.100 0.015 0.000 0.984 267 R CB 0.040 30.355 30.300 0.025 0.000 0.884 267 R HN 0.348 nan 8.270 nan 0.000 0.447 268 G N 0.971 109.852 108.800 0.135 0.000 2.159 268 G HA2 -0.217 3.739 3.960 -0.007 0.000 0.256 268 G HA3 -0.217 3.739 3.960 -0.007 0.000 0.256 268 G C -0.537 174.684 174.900 0.535 0.000 0.977 268 G CA 0.364 45.670 45.100 0.344 0.000 0.652 268 G HN 0.213 nan 8.290 nan 0.000 0.531 269 K N 0.015 120.665 120.400 0.417 0.000 2.138 269 K HA 0.722 5.038 4.320 -0.007 0.000 0.263 269 K C -0.208 176.530 176.600 0.230 0.000 0.965 269 K CA -0.663 55.735 56.287 0.186 0.000 0.868 269 K CB 1.456 33.992 32.500 0.061 0.000 1.083 269 K HN 0.607 nan 8.250 nan 0.000 0.443 270 Y N -1.878 118.415 120.300 -0.012 0.000 2.597 270 Y HA 0.511 5.057 4.550 -0.007 0.000 0.340 270 Y C -0.261 175.583 175.900 -0.094 0.000 1.097 270 Y CA -1.423 56.547 58.100 -0.218 0.000 1.037 270 Y CB 1.002 39.048 38.460 -0.691 0.000 1.305 270 Y HN 0.464 nan 8.280 nan 0.000 0.463 271 R N 2.269 122.787 120.500 0.030 0.000 2.438 271 R HA 0.455 4.791 4.340 -0.007 0.000 0.287 271 R C -1.129 175.253 176.300 0.136 0.000 1.077 271 R CA -0.444 55.683 56.100 0.045 0.000 1.034 271 R CB 0.456 30.805 30.300 0.082 0.000 0.993 271 R HN 0.741 nan 8.270 nan 0.000 0.459 272 I N 6.888 127.464 120.570 0.010 0.000 2.307 272 I HA 0.292 4.458 4.170 -0.007 0.000 0.289 272 I C -1.900 174.131 176.117 -0.143 0.000 1.021 272 I CA -2.708 58.571 61.300 -0.035 0.000 1.224 272 I CB 0.808 38.769 38.000 -0.065 0.000 1.376 272 I HN 0.553 nan 8.210 nan 0.000 0.470 273 P HA 0.142 nan 4.420 nan 0.000 0.272 273 P C 0.992 177.932 177.300 -0.599 0.000 1.223 273 P CA -0.358 62.428 63.100 -0.523 0.000 0.784 273 P CB 0.399 31.476 31.700 -1.039 0.000 0.923 274 F N 0.589 120.299 119.950 -0.401 0.000 2.202 274 F HA -0.218 4.305 4.527 -0.008 0.000 0.301 274 F C 1.665 177.352 175.800 -0.188 0.000 1.082 274 F CA 0.787 58.662 58.000 -0.209 0.000 1.313 274 F CB -1.544 37.413 39.000 -0.072 0.000 1.024 274 F HN 0.314 nan 8.300 nan 0.000 0.495 275 Y N -0.157 119.518 120.300 -1.042 0.000 2.544 275 Y HA 0.274 4.820 4.550 -0.006 0.000 0.286 275 Y C 1.225 176.931 175.900 -0.324 0.000 1.141 275 Y CA -1.242 56.399 58.100 -0.764 0.000 1.299 275 Y CB -1.234 36.677 38.460 -0.916 0.000 1.030 275 Y HN 0.197 nan 8.280 nan 0.000 0.543 276 M N 2.838 122.221 119.600 -0.361 0.000 2.188 276 M HA 0.190 4.666 4.480 -0.007 0.000 0.354 276 M C 0.321 176.581 176.300 -0.067 0.000 1.342 276 M CA -0.129 55.082 55.300 -0.148 0.000 1.117 276 M CB 0.519 32.957 32.600 -0.271 0.000 1.670 276 M HN 0.437 nan 8.290 nan 0.000 0.466 277 S N 3.264 118.975 115.700 0.017 0.000 2.584 277 S HA 0.086 4.552 4.470 -0.007 0.000 0.270 277 S C 0.918 175.531 174.600 0.022 0.000 1.346 277 S CA -0.266 57.968 58.200 0.056 0.000 1.018 277 S CB 0.906 64.200 63.200 0.156 0.000 0.899 277 S HN 0.812 nan 8.310 nan 0.000 0.542 278 T N 1.439 116.018 114.554 0.041 0.000 2.720 278 T HA -0.124 4.222 4.350 -0.007 0.000 0.268 278 T C 1.090 175.817 174.700 0.045 0.000 1.037 278 T CA 1.882 64.002 62.100 0.033 0.000 1.144 278 T CB -0.616 68.278 68.868 0.043 0.000 0.864 278 T HN 0.683 nan 8.240 nan 0.000 0.444 279 D N 0.105 120.570 120.400 0.109 0.000 2.219 279 D HA -0.044 4.592 4.640 -0.007 0.000 0.205 279 D C 2.218 178.531 176.300 0.022 0.000 0.970 279 D CA 0.472 54.569 54.000 0.163 0.000 0.851 279 D CB -0.515 40.476 40.800 0.318 0.000 0.943 279 D HN 0.388 nan 8.370 nan 0.000 0.488 280 C N 0.701 119.902 119.300 -0.165 0.000 2.475 280 C HA -0.011 4.444 4.460 -0.007 0.000 0.279 280 C C 2.537 177.320 174.990 -0.345 0.000 1.322 280 C CA 0.713 59.335 59.018 -0.659 0.000 1.734 280 C CB -0.742 26.620 27.740 -0.628 0.000 2.005 280 C HN 0.330 nan 8.230 nan 0.000 0.495 281 E N 0.533 120.639 120.200 -0.157 0.000 2.077 281 E HA -0.214 4.132 4.350 -0.007 0.000 0.193 281 E C 1.726 178.319 176.600 -0.012 0.000 0.989 281 E CA 1.527 57.891 56.400 -0.059 0.000 0.800 281 E CB -0.175 29.507 29.700 -0.031 0.000 0.746 281 E HN 0.607 nan 8.360 nan 0.000 0.452 282 N N 0.671 119.366 118.700 -0.007 0.000 2.166 282 N HA -0.159 4.577 4.740 -0.007 0.000 0.186 282 N C 1.816 177.353 175.510 0.044 0.000 1.019 282 N CA 0.733 53.802 53.050 0.032 0.000 0.856 282 N CB -0.337 38.180 38.487 0.049 0.000 0.993 282 N HN 0.213 nan 8.380 nan 0.000 0.426 283 L N 1.036 122.265 121.223 0.010 0.000 2.056 283 L HA 0.022 4.358 4.340 -0.007 0.000 0.207 283 L C 1.939 178.900 176.870 0.151 0.000 1.078 283 L CA 1.194 56.080 54.840 0.076 0.000 0.749 283 L CB -0.651 41.423 42.059 0.026 0.000 0.901 283 L HN 0.077 nan 8.230 nan 0.000 0.433 284 L N -0.429 120.817 121.223 0.039 0.000 2.081 284 L HA -0.271 4.065 4.340 -0.007 0.000 0.212 284 L C 2.515 179.489 176.870 0.173 0.000 1.080 284 L CA 1.531 56.420 54.840 0.083 0.000 0.754 284 L CB -0.609 41.456 42.059 0.010 0.000 0.893 284 L HN 0.267 nan 8.230 nan 0.000 0.433 285 K N -0.346 120.153 120.400 0.164 0.000 2.360 285 K HA -0.130 4.186 4.320 -0.007 0.000 0.201 285 K C 2.108 178.780 176.600 0.119 0.000 1.046 285 K CA 0.886 57.270 56.287 0.162 0.000 0.945 285 K CB -0.027 32.541 32.500 0.113 0.000 0.750 285 K HN 0.351 nan 8.250 nan 0.000 0.464 286 R N -0.816 119.733 120.500 0.081 0.000 2.161 286 R HA 0.027 4.363 4.340 -0.007 0.000 0.213 286 R C 1.622 177.868 176.300 -0.089 0.000 1.055 286 R CA 0.783 56.861 56.100 -0.037 0.000 0.996 286 R CB 0.066 30.280 30.300 -0.144 0.000 0.901 286 R HN 0.132 nan 8.270 nan 0.000 0.456 287 F N 0.351 120.321 119.950 0.034 0.000 2.317 287 F HA 0.126 4.649 4.527 -0.007 0.000 0.290 287 F C 1.166 176.942 175.800 -0.039 0.000 1.075 287 F CA 0.332 58.343 58.000 0.019 0.000 1.380 287 F CB 0.212 39.186 39.000 -0.044 0.000 1.093 287 F HN -0.187 nan 8.300 nan 0.000 0.524 288 L N 1.836 123.094 121.223 0.059 0.000 2.536 288 L HA 0.255 4.591 4.340 -0.007 0.000 0.242 288 L C -0.899 176.114 176.870 0.238 0.000 1.280 288 L CA -0.332 54.369 54.840 -0.231 0.000 1.221 288 L CB -0.301 41.477 42.059 -0.468 0.000 1.449 288 L HN -0.180 nan 8.230 nan 0.000 0.405 289 V N 1.521 121.686 119.914 0.417 0.000 2.398 289 V HA 0.186 4.302 4.120 -0.007 0.000 0.286 289 V C 1.203 177.569 176.094 0.453 0.000 1.026 289 V CA -0.465 62.055 62.300 0.366 0.000 0.868 289 V CB 2.221 34.181 31.823 0.228 0.000 0.982 289 V HN 0.526 nan 8.190 nan 0.000 0.443 290 L N 2.564 123.985 121.223 0.330 0.000 2.046 290 L HA -0.055 4.281 4.340 -0.007 0.000 0.208 290 L C 1.534 178.444 176.870 0.066 0.000 1.077 290 L CA 1.159 56.093 54.840 0.157 0.000 0.747 290 L CB -0.136 41.975 42.059 0.087 0.000 0.896 290 L HN 0.704 nan 8.230 nan 0.000 0.432 291 N N 0.844 119.596 118.700 0.086 0.000 2.420 291 N HA 0.035 4.771 4.740 -0.007 0.000 0.262 291 N C -1.832 173.713 175.510 0.059 0.000 1.144 291 N CA -1.422 51.656 53.050 0.048 0.000 0.952 291 N CB 1.530 40.044 38.487 0.046 0.000 1.081 291 N HN -0.062 nan 8.380 nan 0.000 0.480 292 P HA -0.022 nan 4.420 nan 0.000 0.226 292 P C 1.317 178.634 177.300 0.029 0.000 1.153 292 P CA 0.842 63.962 63.100 0.033 0.000 0.777 292 P CB 0.428 32.123 31.700 -0.009 0.000 0.794 293 I N -0.527 120.056 120.570 0.021 0.000 2.480 293 I HA -0.094 4.072 4.170 -0.007 0.000 0.251 293 I C 2.404 178.537 176.117 0.026 0.000 1.124 293 I CA 1.026 62.336 61.300 0.016 0.000 1.444 293 I CB -0.364 37.642 38.000 0.009 0.000 1.098 293 I HN -0.137 nan 8.210 nan 0.000 0.428 294 K N 1.746 122.168 120.400 0.037 0.000 2.217 294 K HA -0.042 4.274 4.320 -0.007 0.000 0.202 294 K C 1.087 177.717 176.600 0.050 0.000 1.051 294 K CA 0.497 56.809 56.287 0.041 0.000 0.952 294 K CB -0.186 32.344 32.500 0.050 0.000 0.736 294 K HN 0.026 nan 8.250 nan 0.000 0.453 295 R N 0.196 120.739 120.500 0.071 0.000 2.638 295 R HA 0.037 4.373 4.340 -0.007 0.000 0.268 295 R C 0.039 176.361 176.300 0.036 0.000 1.006 295 R CA 0.535 56.689 56.100 0.090 0.000 1.088 295 R CB 0.116 30.505 30.300 0.147 0.000 0.950 295 R HN 0.303 nan 8.270 nan 0.000 0.419 296 G N 1.875 110.667 108.800 -0.013 0.000 2.569 296 G HA2 0.172 4.128 3.960 -0.007 0.000 0.249 296 G HA3 0.172 4.128 3.960 -0.007 0.000 0.249 296 G C -0.319 174.544 174.900 -0.062 0.000 1.216 296 G CA -0.275 44.786 45.100 -0.066 0.000 0.845 296 G HN 0.730 nan 8.290 nan 0.000 0.568 297 T N -0.345 114.184 114.554 -0.043 0.000 2.934 297 T HA 0.355 4.701 4.350 -0.007 0.000 0.283 297 T C 1.681 176.366 174.700 -0.025 0.000 1.005 297 T CA -0.889 61.205 62.100 -0.010 0.000 1.041 297 T CB 1.324 70.198 68.868 0.009 0.000 1.042 297 T HN 0.234 nan 8.240 nan 0.000 0.505 298 L N 0.573 121.815 121.223 0.031 0.000 2.042 298 L HA -0.110 4.226 4.340 -0.007 0.000 0.210 298 L C 2.696 179.580 176.870 0.023 0.000 1.076 298 L CA 1.486 56.346 54.840 0.034 0.000 0.749 298 L CB -0.725 41.386 42.059 0.086 0.000 0.893 298 L HN 0.689 nan 8.230 nan 0.000 0.432 299 E N -0.374 119.846 120.200 0.033 0.000 2.153 299 E HA -0.210 4.136 4.350 -0.007 0.000 0.194 299 E C 2.154 178.764 176.600 0.018 0.000 0.988 299 E CA 0.856 57.274 56.400 0.030 0.000 0.811 299 E CB -0.321 29.400 29.700 0.034 0.000 0.746 299 E HN 0.405 nan 8.360 nan 0.000 0.466 300 Q N 0.015 119.817 119.800 0.003 0.000 2.096 300 Q HA 0.084 4.420 4.340 -0.007 0.000 0.197 300 Q C 2.417 178.412 176.000 -0.009 0.000 0.964 300 Q CA 0.746 56.547 55.803 -0.003 0.000 0.838 300 Q CB -0.123 28.607 28.738 -0.013 0.000 0.906 300 Q HN 0.379 nan 8.270 nan 0.000 0.444 301 I N 0.558 121.103 120.570 -0.042 0.000 2.454 301 I HA -0.260 3.906 4.170 -0.007 0.000 0.254 301 I C 2.246 178.389 176.117 0.042 0.000 1.156 301 I CA 0.856 62.123 61.300 -0.055 0.000 1.433 301 I CB -0.188 37.674 38.000 -0.230 0.000 1.082 301 I HN 0.187 nan 8.210 nan 0.000 0.432 302 M N 0.062 119.687 119.600 0.042 0.000 2.358 302 M HA -0.189 4.287 4.480 -0.007 0.000 0.264 302 M C 1.701 178.038 176.300 0.062 0.000 1.064 302 M CA 1.568 56.903 55.300 0.058 0.000 1.093 302 M CB -0.244 32.380 32.600 0.039 0.000 1.401 302 M HN 0.102 nan 8.290 nan 0.000 0.440 303 K N 0.001 120.433 120.400 0.053 0.000 2.487 303 K HA 0.000 4.316 4.320 -0.007 0.000 0.192 303 K C 0.136 176.782 176.600 0.077 0.000 1.027 303 K CA 0.047 56.367 56.287 0.055 0.000 1.054 303 K CB -0.309 32.215 32.500 0.041 0.000 0.824 303 K HN 0.282 nan 8.250 nan 0.000 0.510 304 D N 0.948 121.411 120.400 0.105 0.000 2.443 304 D HA -0.049 4.587 4.640 -0.007 0.000 0.239 304 D C 1.191 177.590 176.300 0.165 0.000 1.136 304 D CA 0.028 54.113 54.000 0.141 0.000 0.879 304 D CB 0.904 41.820 40.800 0.194 0.000 1.195 304 D HN -0.061 nan 8.370 nan 0.000 0.443 305 R N 2.751 123.347 120.500 0.160 0.000 2.083 305 R HA -0.178 4.158 4.340 -0.007 0.000 0.237 305 R C 1.771 178.193 176.300 0.205 0.000 1.137 305 R CA 1.605 57.797 56.100 0.153 0.000 0.951 305 R CB -0.393 29.987 30.300 0.133 0.000 0.851 305 R HN 0.801 nan 8.270 nan 0.000 0.434 306 W N 1.089 122.440 121.300 0.085 0.000 2.355 306 W HA -0.187 4.470 4.660 -0.005 0.000 0.309 306 W C 1.778 178.368 176.519 0.118 0.000 1.206 306 W CA 1.066 58.467 57.345 0.093 0.000 1.284 306 W CB -0.179 29.334 29.460 0.089 0.000 1.145 306 W HN 0.047 nan 8.180 nan 0.000 0.502 307 I N 1.225 122.067 120.570 0.454 0.000 2.315 307 I HA -0.337 3.829 4.170 -0.007 0.000 0.251 307 I C 1.170 177.299 176.117 0.020 0.000 1.125 307 I CA 1.752 63.218 61.300 0.276 0.000 1.392 307 I CB -1.068 37.104 38.000 0.287 0.000 1.065 307 I HN 0.190 nan 8.210 nan 0.000 0.424 308 N N 0.439 119.169 118.700 0.050 0.000 2.205 308 N HA 0.143 4.879 4.740 -0.007 0.000 0.201 308 N C 0.478 176.046 175.510 0.096 0.000 1.128 308 N CA 0.041 53.125 53.050 0.056 0.000 0.867 308 N CB 0.633 39.161 38.487 0.069 0.000 0.996 308 N HN 0.107 nan 8.380 nan 0.000 0.503 309 A N 0.241 123.061 122.820 -0.000 0.000 2.546 309 A HA 0.427 4.742 4.320 -0.007 0.000 0.243 309 A C 1.432 179.004 177.584 -0.020 0.000 1.063 309 A CA 0.912 52.926 52.037 -0.038 0.000 0.757 309 A CB -0.329 18.584 19.000 -0.145 0.000 0.991 309 A HN 0.420 nan 8.150 nan 0.000 0.503 310 G N 1.547 110.307 108.800 -0.068 0.000 2.179 310 G HA2 -0.215 3.741 3.960 -0.007 0.000 0.260 310 G HA3 -0.215 3.741 3.960 -0.007 0.000 0.260 310 G C 0.339 175.033 174.900 -0.343 0.000 0.977 310 G CA 0.615 45.599 45.100 -0.193 0.000 0.641 310 G HN 1.060 nan 8.290 nan 0.000 0.533 311 H N -0.244 118.797 119.070 -0.049 0.000 2.492 311 H HA 0.283 4.835 4.556 -0.007 0.000 0.264 311 H C 1.714 177.032 175.328 -0.018 0.000 1.150 311 H CA 0.197 56.226 56.048 -0.033 0.000 0.962 311 H CB 0.645 30.388 29.762 -0.032 0.000 1.766 311 H HN 0.354 nan 8.280 nan 0.000 0.589 312 E N 1.734 121.960 120.200 0.042 0.000 2.181 312 E HA -0.244 4.102 4.350 -0.007 0.000 0.225 312 E C 1.595 178.216 176.600 0.034 0.000 1.073 312 E CA 2.096 58.513 56.400 0.028 0.000 0.916 312 E CB 0.105 29.805 29.700 0.000 0.000 0.793 312 E HN 0.555 nan 8.360 nan 0.000 0.472 313 E N 0.031 120.247 120.200 0.027 0.000 2.370 313 E HA 0.090 4.436 4.350 -0.007 0.000 0.194 313 E C -0.409 176.215 176.600 0.040 0.000 1.057 313 E CA 0.276 56.691 56.400 0.024 0.000 1.011 313 E CB 0.236 29.942 29.700 0.009 0.000 1.132 313 E HN 0.162 nan 8.360 nan 0.000 0.450 314 D N 0.581 121.021 120.400 0.066 0.000 3.285 314 D HA -0.005 4.631 4.640 -0.007 0.000 0.314 314 D C -0.812 175.535 176.300 0.077 0.000 1.601 314 D CA -0.260 53.793 54.000 0.089 0.000 0.772 314 D CB -0.040 40.855 40.800 0.159 0.000 1.312 314 D HN 0.185 nan 8.370 nan 0.000 0.550 315 E N 0.882 121.113 120.200 0.052 0.000 2.465 315 E HA 0.052 4.398 4.350 -0.007 0.000 0.260 315 E C -0.184 176.422 176.600 0.010 0.000 0.980 315 E CA -0.477 55.943 56.400 0.034 0.000 0.927 315 E CB 0.570 30.290 29.700 0.034 0.000 0.934 315 E HN 0.216 nan 8.360 nan 0.000 0.459 316 L N 5.561 126.774 121.223 -0.017 0.000 2.499 316 L HA 0.064 4.400 4.340 -0.007 0.000 0.273 316 L C -0.253 176.627 176.870 0.016 0.000 1.195 316 L CA 0.991 55.819 54.840 -0.020 0.000 0.882 316 L CB 0.079 42.115 42.059 -0.038 0.000 1.133 316 L HN 0.567 nan 8.230 nan 0.000 0.483 317 K N 3.967 124.387 120.400 0.032 0.000 2.522 317 K HA 0.669 4.985 4.320 -0.007 0.000 0.275 317 K C -2.904 173.742 176.600 0.077 0.000 1.006 317 K CA -1.962 54.352 56.287 0.045 0.000 0.890 317 K CB 0.771 33.291 32.500 0.033 0.000 1.475 317 K HN 0.208 nan 8.250 nan 0.000 0.441 318 P HA -0.028 nan 4.420 nan 0.000 0.265 318 P C -0.880 176.530 177.300 0.184 0.000 1.187 318 P CA -0.024 63.157 63.100 0.135 0.000 0.766 318 P CB 0.094 31.856 31.700 0.104 0.000 0.820 319 F N 4.149 124.165 119.950 0.111 0.000 2.529 319 F HA 0.174 4.697 4.527 -0.007 0.000 0.365 319 F C -0.189 175.682 175.800 0.119 0.000 1.102 319 F CA 0.096 58.153 58.000 0.095 0.000 1.271 319 F CB 0.424 39.505 39.000 0.134 0.000 1.120 319 F HN -0.025 nan 8.300 nan 0.000 0.579 320 V N 6.582 126.113 119.914 -0.639 0.000 2.378 320 V HA 0.187 4.303 4.120 -0.007 0.000 0.288 320 V C -0.685 174.843 176.094 -0.944 0.000 1.016 320 V CA -0.925 61.069 62.300 -0.511 0.000 0.840 320 V CB 1.441 33.106 31.823 -0.264 0.000 0.994 320 V HN 0.707 nan 8.190 nan 0.000 0.431 321 E N 7.069 126.941 120.200 -0.546 0.000 2.324 321 E HA 0.299 4.645 4.350 -0.007 0.000 0.271 321 E C -2.280 174.191 176.600 -0.215 0.000 1.028 321 E CA -1.378 54.804 56.400 -0.364 0.000 0.890 321 E CB 0.201 29.959 29.700 0.097 0.000 1.004 321 E HN 0.452 nan 8.360 nan 0.000 0.431 322 P HA 0.020 nan 4.420 nan 0.000 0.273 322 P C -0.262 177.019 177.300 -0.031 0.000 1.250 322 P CA -0.255 62.787 63.100 -0.097 0.000 0.793 322 P CB 0.608 32.266 31.700 -0.071 0.000 1.011 323 E N 0.369 120.556 120.200 -0.020 0.000 2.344 323 E HA 0.114 4.460 4.350 -0.007 0.000 0.270 323 E C -0.267 176.342 176.600 0.015 0.000 1.021 323 E CA -0.550 55.850 56.400 0.000 0.000 0.887 323 E CB 0.090 29.788 29.700 -0.004 0.000 0.997 323 E HN 0.285 nan 8.360 nan 0.000 0.429 324 L N 4.233 125.472 121.223 0.027 0.000 2.477 324 L HA 0.031 4.367 4.340 -0.007 0.000 0.272 324 L C 0.015 176.911 176.870 0.044 0.000 1.157 324 L CA 0.087 54.953 54.840 0.044 0.000 0.889 324 L CB 0.373 42.458 42.059 0.044 0.000 1.158 324 L HN 0.266 nan 8.230 nan 0.000 0.473 325 D N 5.349 125.792 120.400 0.072 0.000 2.383 325 D HA 0.050 4.686 4.640 -0.007 0.000 0.245 325 D C 0.971 177.365 176.300 0.158 0.000 1.263 325 D CA -0.000 54.051 54.000 0.086 0.000 0.936 325 D CB 0.098 40.947 40.800 0.081 0.000 1.053 325 D HN 0.548 nan 8.370 nan 0.000 0.507 326 I N 0.179 120.774 120.570 0.040 0.000 3.855 326 I HA 0.236 4.402 4.170 -0.007 0.000 0.327 326 I C 0.091 176.161 176.117 -0.078 0.000 1.359 326 I CA -0.336 60.886 61.300 -0.130 0.000 1.142 326 I CB 0.209 38.070 38.000 -0.231 0.000 1.041 326 I HN 0.011 nan 8.210 nan 0.000 0.403 327 S N 0.548 116.286 115.700 0.064 0.000 2.754 327 S HA 0.123 4.589 4.470 -0.007 0.000 0.247 327 S C 0.108 174.768 174.600 0.100 0.000 1.031 327 S CA -0.394 57.837 58.200 0.051 0.000 1.014 327 S CB -0.198 63.015 63.200 0.022 0.000 0.918 327 S HN 0.449 nan 8.310 nan 0.000 0.519 328 D N 2.116 122.634 120.400 0.195 0.000 2.348 328 D HA 0.105 4.741 4.640 -0.007 0.000 0.259 328 D C 1.088 177.459 176.300 0.119 0.000 1.296 328 D CA 0.116 54.195 54.000 0.132 0.000 0.931 328 D CB 0.953 41.804 40.800 0.085 0.000 1.067 328 D HN 0.014 nan 8.370 nan 0.000 0.503 329 Q N 4.029 123.870 119.800 0.068 0.000 2.172 329 Q HA -0.115 4.221 4.340 -0.007 0.000 0.200 329 Q C 1.723 177.750 176.000 0.045 0.000 0.964 329 Q CA 1.441 57.278 55.803 0.056 0.000 0.855 329 Q CB 0.014 28.773 28.738 0.035 0.000 0.918 329 Q HN 0.544 nan 8.270 nan 0.000 0.444 330 K N -0.359 120.057 120.400 0.026 0.000 2.032 330 K HA -0.157 4.159 4.320 -0.007 0.000 0.209 330 K C 2.068 178.671 176.600 0.006 0.000 1.048 330 K CA 1.438 57.730 56.287 0.009 0.000 0.927 330 K CB -0.021 32.474 32.500 -0.009 0.000 0.712 330 K HN 0.099 nan 8.250 nan 0.000 0.441 331 R N 0.162 120.657 120.500 -0.008 0.000 2.075 331 R HA -0.019 4.317 4.340 -0.007 0.000 0.232 331 R C 2.384 178.728 176.300 0.073 0.000 1.126 331 R CA 1.501 57.583 56.100 -0.030 0.000 0.963 331 R CB -0.298 29.870 30.300 -0.221 0.000 0.858 331 R HN 0.257 nan 8.270 nan 0.000 0.435 332 I N 1.138 121.791 120.570 0.138 0.000 2.264 332 I HA -0.309 3.857 4.170 -0.007 0.000 0.248 332 I C 1.495 177.667 176.117 0.091 0.000 1.111 332 I CA 1.307 62.689 61.300 0.137 0.000 1.382 332 I CB -0.268 37.799 38.000 0.112 0.000 1.060 332 I HN 0.131 nan 8.210 nan 0.000 0.418 333 D N 0.756 121.194 120.400 0.063 0.000 2.117 333 D HA -0.112 4.524 4.640 -0.007 0.000 0.198 333 D C 2.249 178.578 176.300 0.049 0.000 0.982 333 D CA 1.232 55.260 54.000 0.047 0.000 0.828 333 D CB -0.160 40.658 40.800 0.030 0.000 0.967 333 D HN 0.329 nan 8.370 nan 0.000 0.464 334 I N 0.380 120.977 120.570 0.045 0.000 2.226 334 I HA -0.251 3.915 4.170 -0.007 0.000 0.245 334 I C 2.382 178.545 176.117 0.077 0.000 1.100 334 I CA 0.863 62.189 61.300 0.043 0.000 1.374 334 I CB -0.126 37.889 38.000 0.025 0.000 1.057 334 I HN -0.015 nan 8.210 nan 0.000 0.413 335 M N -0.495 119.175 119.600 0.117 0.000 2.175 335 M HA -0.157 4.319 4.480 -0.007 0.000 0.264 335 M C 2.369 178.798 176.300 0.214 0.000 1.063 335 M CA 1.325 56.753 55.300 0.213 0.000 1.119 335 M CB -0.303 32.427 32.600 0.218 0.000 1.377 335 M HN 0.077 nan 8.290 nan 0.000 0.415 336 V N 0.408 120.402 119.914 0.135 0.000 2.343 336 V HA -0.202 3.914 4.120 -0.007 0.000 0.247 336 V C 2.576 178.695 176.094 0.043 0.000 1.051 336 V CA 2.217 64.571 62.300 0.091 0.000 1.036 336 V CB -1.522 30.339 31.823 0.062 0.000 0.654 336 V HN 0.635 nan 8.190 nan 0.000 0.451 337 G N -0.793 108.029 108.800 0.037 0.000 2.450 337 G HA2 -0.281 3.675 3.960 -0.007 0.000 0.220 337 G HA3 -0.281 3.675 3.960 -0.007 0.000 0.220 337 G C 1.514 176.405 174.900 -0.015 0.000 1.130 337 G CA 0.972 46.077 45.100 0.009 0.000 0.760 337 G HN 0.490 nan 8.290 nan 0.000 0.557 338 M N -0.077 119.519 119.600 -0.007 0.000 2.595 338 M HA 0.241 4.717 4.480 -0.007 0.000 0.248 338 M C 1.895 178.077 176.300 -0.196 0.000 1.119 338 M CA 0.856 56.116 55.300 -0.065 0.000 1.079 338 M CB 0.587 33.190 32.600 0.004 0.000 1.472 338 M HN 0.392 nan 8.290 nan 0.000 0.501 339 G N -0.876 107.822 108.800 -0.171 0.000 2.255 339 G HA2 -0.199 3.757 3.960 -0.007 0.000 0.196 339 G HA3 -0.199 3.757 3.960 -0.007 0.000 0.196 339 G C -0.214 174.521 174.900 -0.274 0.000 0.998 339 G CA -0.709 44.240 45.100 -0.252 0.000 0.656 339 G HN 0.334 nan 8.290 nan 0.000 0.490 340 Y N 2.231 122.534 120.300 0.004 0.000 2.314 340 Y HA 0.550 5.096 4.550 -0.007 0.000 0.334 340 Y C 1.200 177.103 175.900 0.005 0.000 1.266 340 Y CA -0.076 58.028 58.100 0.007 0.000 1.391 340 Y CB 1.106 39.575 38.460 0.015 0.000 1.306 340 Y HN 0.343 nan 8.280 nan 0.000 0.558 341 S N 0.994 116.799 115.700 0.175 0.000 2.578 341 S HA 0.194 4.660 4.470 -0.007 0.000 0.283 341 S C 0.595 175.241 174.600 0.076 0.000 1.195 341 S CA -0.864 57.392 58.200 0.093 0.000 1.050 341 S CB 1.528 64.764 63.200 0.059 0.000 1.012 341 S HN 0.762 nan 8.310 nan 0.000 0.511 342 Q N 0.984 120.813 119.800 0.050 0.000 2.045 342 Q HA -0.180 4.156 4.340 -0.007 0.000 0.206 342 Q C 1.700 177.705 176.000 0.009 0.000 0.991 342 Q CA 1.835 57.655 55.803 0.028 0.000 0.851 342 Q CB -0.322 28.428 28.738 0.020 0.000 0.911 342 Q HN 0.761 nan 8.270 nan 0.000 0.418 343 E N 0.814 121.021 120.200 0.011 0.000 2.049 343 E HA -0.188 4.158 4.350 -0.007 0.000 0.198 343 E C 1.902 178.500 176.600 -0.004 0.000 1.007 343 E CA 1.045 57.446 56.400 0.002 0.000 0.809 343 E CB -0.183 29.522 29.700 0.007 0.000 0.749 343 E HN 0.355 nan 8.360 nan 0.000 0.450 344 E N 0.400 120.607 120.200 0.012 0.000 2.150 344 E HA -0.071 4.275 4.350 -0.007 0.000 0.193 344 E C 2.349 178.933 176.600 -0.027 0.000 0.985 344 E CA 0.275 56.680 56.400 0.007 0.000 0.814 344 E CB -0.186 29.539 29.700 0.042 0.000 0.752 344 E HN 0.350 nan 8.360 nan 0.000 0.466 345 I N 0.922 121.474 120.570 -0.031 0.000 2.179 345 I HA -0.307 3.859 4.170 -0.007 0.000 0.242 345 I C 2.663 178.706 176.117 -0.124 0.000 1.088 345 I CA 1.135 62.379 61.300 -0.093 0.000 1.357 345 I CB -0.212 37.749 38.000 -0.065 0.000 1.051 345 I HN 0.080 nan 8.210 nan 0.000 0.409 346 Q N 1.352 121.099 119.800 -0.088 0.000 2.135 346 Q HA -0.279 4.057 4.340 -0.007 0.000 0.204 346 Q C 1.846 177.793 176.000 -0.089 0.000 0.981 346 Q CA 2.092 57.837 55.803 -0.096 0.000 0.856 346 Q CB -0.157 28.544 28.738 -0.060 0.000 0.902 346 Q HN 0.492 nan 8.270 nan 0.000 0.425 347 E N -0.710 119.451 120.200 -0.065 0.000 2.028 347 E HA -0.111 4.235 4.350 -0.007 0.000 0.191 347 E C 1.859 178.418 176.600 -0.068 0.000 0.988 347 E CA 1.848 58.217 56.400 -0.052 0.000 0.799 347 E CB -0.466 29.216 29.700 -0.029 0.000 0.755 347 E HN 0.336 nan 8.360 nan 0.000 0.447 348 S N 0.230 115.881 115.700 -0.083 0.000 2.382 348 S HA -0.085 4.381 4.470 -0.007 0.000 0.228 348 S C 1.909 176.429 174.600 -0.133 0.000 1.027 348 S CA 1.089 59.233 58.200 -0.093 0.000 0.991 348 S CB -0.271 62.866 63.200 -0.105 0.000 0.823 348 S HN 0.242 nan 8.310 nan 0.000 0.469 349 L N 1.496 122.609 121.223 -0.183 0.000 2.023 349 L HA -0.088 4.248 4.340 -0.007 0.000 0.205 349 L C 2.823 179.592 176.870 -0.169 0.000 1.073 349 L CA 1.497 56.193 54.840 -0.240 0.000 0.745 349 L CB -0.761 41.062 42.059 -0.393 0.000 0.900 349 L HN 0.447 nan 8.230 nan 0.000 0.435 350 S N -0.391 115.229 115.700 -0.133 0.000 2.419 350 S HA -0.192 4.274 4.470 -0.007 0.000 0.235 350 S C 1.680 176.245 174.600 -0.058 0.000 1.019 350 S CA 1.018 59.165 58.200 -0.087 0.000 0.982 350 S CB -0.264 62.895 63.200 -0.068 0.000 0.789 350 S HN 0.397 nan 8.310 nan 0.000 0.490 351 K N 0.083 120.449 120.400 -0.057 0.000 2.358 351 K HA 0.285 4.601 4.320 -0.007 0.000 0.197 351 K C -0.027 176.559 176.600 -0.024 0.000 1.025 351 K CA -0.169 56.101 56.287 -0.028 0.000 1.104 351 K CB 0.005 32.496 32.500 -0.016 0.000 0.855 351 K HN 0.281 nan 8.250 nan 0.000 0.531 352 M N 1.741 121.297 119.600 -0.074 0.000 3.116 352 M HA -0.231 4.245 4.480 -0.007 0.000 0.169 352 M C -0.180 176.092 176.300 -0.047 0.000 1.303 352 M CA 0.628 55.850 55.300 -0.129 0.000 0.799 352 M CB -0.929 31.614 32.600 -0.095 0.000 1.243 352 M HN 0.066 nan 8.290 nan 0.000 0.690 353 K N 1.094 121.469 120.400 -0.042 0.000 2.400 353 K HA 0.066 4.382 4.320 -0.007 0.000 0.194 353 K C -0.181 176.532 176.600 0.188 0.000 1.033 353 K CA 0.464 56.794 56.287 0.071 0.000 1.021 353 K CB 0.163 32.680 32.500 0.029 0.000 0.808 353 K HN 0.676 nan 8.250 nan 0.000 0.505 354 Y N 1.587 121.910 120.300 0.038 0.000 3.234 354 Y HA -0.298 4.248 4.550 -0.007 0.000 0.207 354 Y C 0.108 176.052 175.900 0.072 0.000 1.316 354 Y CA 0.437 58.577 58.100 0.066 0.000 1.309 354 Y CB -2.166 36.334 38.460 0.066 0.000 1.408 354 Y HN 0.398 nan 8.280 nan 0.000 0.544 355 D N -1.061 119.415 120.400 0.127 0.000 2.624 355 D HA 0.251 4.887 4.640 -0.007 0.000 0.257 355 D C 1.259 177.620 176.300 0.102 0.000 1.167 355 D CA -0.036 54.033 54.000 0.115 0.000 1.086 355 D CB -0.069 40.771 40.800 0.067 0.000 1.210 355 D HN 0.376 nan 8.370 nan 0.000 0.631 356 E N -0.379 119.878 120.200 0.096 0.000 2.208 356 E HA -0.069 4.277 4.350 -0.007 0.000 0.193 356 E C 1.978 178.561 176.600 -0.028 0.000 0.988 356 E CA 0.588 57.055 56.400 0.112 0.000 0.828 356 E CB -0.276 29.524 29.700 0.167 0.000 0.763 356 E HN 0.436 nan 8.360 nan 0.000 0.478 357 I N 2.359 122.825 120.570 -0.172 0.000 2.163 357 I HA -0.237 3.929 4.170 -0.007 0.000 0.240 357 I C 2.912 178.925 176.117 -0.173 0.000 1.081 357 I CA 1.873 62.951 61.300 -0.371 0.000 1.353 357 I CB -0.577 37.201 38.000 -0.370 0.000 1.054 357 I HN 0.344 nan 8.210 nan 0.000 0.407 358 T N -0.680 113.808 114.554 -0.110 0.000 2.821 358 T HA -0.084 4.262 4.350 -0.007 0.000 0.267 358 T C 1.994 176.688 174.700 -0.009 0.000 1.046 358 T CA 0.995 63.045 62.100 -0.083 0.000 1.139 358 T CB -0.450 68.319 68.868 -0.166 0.000 0.871 358 T HN 0.314 nan 8.240 nan 0.000 0.454 359 A N 1.564 124.392 122.820 0.013 0.000 1.902 359 A HA -0.046 4.270 4.320 -0.007 0.000 0.217 359 A C 2.641 180.126 177.584 -0.164 0.000 1.181 359 A CA 2.216 54.248 52.037 -0.009 0.000 0.623 359 A CB -1.503 17.556 19.000 0.099 0.000 0.818 359 A HN 0.564 nan 8.150 nan 0.000 0.443 360 T N -1.841 112.655 114.554 -0.097 0.000 2.777 360 T HA -0.121 4.225 4.350 -0.007 0.000 0.266 360 T C 1.776 176.445 174.700 -0.052 0.000 1.040 360 T CA 1.537 63.595 62.100 -0.071 0.000 1.141 360 T CB -0.387 68.525 68.868 0.072 0.000 0.868 360 T HN 0.567 nan 8.240 nan 0.000 0.444 361 Y N 1.726 121.942 120.300 -0.140 0.000 2.145 361 Y HA -0.073 4.473 4.550 -0.007 0.000 0.286 361 Y C 2.004 177.838 175.900 -0.110 0.000 1.145 361 Y CA 1.171 59.205 58.100 -0.110 0.000 1.148 361 Y CB -0.455 37.938 38.460 -0.111 0.000 0.981 361 Y HN 0.105 nan 8.280 nan 0.000 0.507 362 L N -0.536 120.680 121.223 -0.011 0.000 1.994 362 L HA -0.267 4.069 4.340 -0.007 0.000 0.208 362 L C 2.449 179.173 176.870 -0.243 0.000 1.071 362 L CA 1.517 56.302 54.840 -0.091 0.000 0.745 362 L CB -0.778 41.285 42.059 0.007 0.000 0.892 362 L HN 0.293 nan 8.230 nan 0.000 0.431 363 L N -0.554 120.455 121.223 -0.356 0.000 2.083 363 L HA -0.239 4.097 4.340 -0.007 0.000 0.209 363 L C 2.490 179.219 176.870 -0.236 0.000 1.083 363 L CA 1.057 55.662 54.840 -0.392 0.000 0.752 363 L CB -0.476 41.273 42.059 -0.517 0.000 0.899 363 L HN 0.277 nan 8.230 nan 0.000 0.433 364 L N -0.273 120.827 121.223 -0.205 0.000 2.265 364 L HA -0.124 4.212 4.340 -0.007 0.000 0.215 364 L C 2.156 178.913 176.870 -0.188 0.000 1.117 364 L CA 1.020 55.759 54.840 -0.168 0.000 0.782 364 L CB -0.671 41.288 42.059 -0.167 0.000 0.914 364 L HN 0.335 nan 8.230 nan 0.000 0.441 365 G N -0.760 107.902 108.800 -0.229 0.000 3.233 365 G HA2 0.117 4.073 3.960 -0.007 0.000 0.227 365 G HA3 0.117 4.073 3.960 -0.007 0.000 0.227 365 G C 0.723 175.554 174.900 -0.116 0.000 1.175 365 G CA -0.316 44.670 45.100 -0.190 0.000 0.781 365 G HN 0.195 nan 8.290 nan 0.000 0.542 366 R N 0.000 120.434 120.500 -0.111 0.000 2.786 366 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 366 R CA 0.000 56.059 56.100 -0.069 0.000 0.921 366 R CB 0.000 30.256 30.300 -0.074 0.000 0.687 366 R HN 0.000 nan 8.270 nan 0.000 0.535