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 3hq4_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MAVKVAINGF GRIGRLAFRR IQEVEGLEVV AVNDLTDDDM LAHLLKYDTM DATA SEQUENCE QGRFTGEVEV VDGGFRVNGK EVKSFSEPDA SKLPWKDLNI DVVLECTGFY DATA SEQUENCE TDKDKAQAHI EAGAKKVLIS APATGDLKTI VFNTNHQELD GSETVVSGAS DATA SEQUENCE STTNSLAPVA KVLNDDFGLV EGLMTTIHAY TGDQNTQDAP HRKGDKRRAR DATA SEQUENCE AAAENIIPNS TGAAKAIGKV IPEIDGKLDG GAQRVPVATG SLTELTVVLE DATA SEQUENCE KQDVTVEQVN EAMKNASNES FGYTEDEIVS SDVVGMTYGS LFDATQTRVM DATA SEQUENCE SVGDRQLVKV AAWYDNEMSY TAQLVRTLAY LAEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 A N 0.582 123.385 122.820 -0.029 0.000 2.429 2 A HA 0.755 5.078 4.320 0.006 0.000 0.289 2 A C -0.919 176.640 177.584 -0.041 0.000 1.043 2 A CA -0.671 51.345 52.037 -0.036 0.000 0.722 2 A CB 1.306 20.285 19.000 -0.035 0.000 1.243 2 A HN 0.176 nan 8.150 nan 0.000 0.415 3 V N 3.178 123.063 119.914 -0.048 0.000 2.458 3 V HA 0.017 4.141 4.120 0.006 0.000 0.287 3 V C 0.592 176.646 176.094 -0.066 0.000 1.009 3 V CA 0.448 62.714 62.300 -0.057 0.000 1.091 3 V CB 0.051 31.838 31.823 -0.061 0.000 0.960 3 V HN 0.768 nan 8.190 nan 0.000 0.476 4 K N 4.406 124.764 120.400 -0.069 0.000 2.338 4 K HA 0.387 4.711 4.320 0.006 0.000 0.290 4 K C -0.592 175.934 176.600 -0.124 0.000 1.069 4 K CA -0.218 56.020 56.287 -0.083 0.000 0.941 4 K CB 0.927 33.384 32.500 -0.071 0.000 1.023 4 K HN 0.505 nan 8.250 nan 0.000 0.477 5 V N 2.507 122.345 119.914 -0.128 0.000 2.483 5 V HA 0.488 4.611 4.120 0.006 0.000 0.295 5 V C -0.003 175.962 176.094 -0.215 0.000 1.035 5 V CA -0.941 61.261 62.300 -0.163 0.000 0.896 5 V CB 1.534 33.292 31.823 -0.109 0.000 0.986 5 V HN 0.839 nan 8.190 nan 0.000 0.447 6 A N 5.529 128.126 122.820 -0.372 0.000 2.324 6 A HA 0.861 5.184 4.320 0.006 0.000 0.330 6 A C -0.643 176.799 177.584 -0.236 0.000 1.165 6 A CA -0.568 51.203 52.037 -0.444 0.000 0.813 6 A CB 0.610 18.905 19.000 -1.175 0.000 1.197 6 A HN 0.772 nan 8.150 nan 0.000 0.484 7 I N 2.164 122.714 120.570 -0.034 0.000 2.339 7 I HA 0.217 4.390 4.170 0.006 0.000 0.290 7 I C -0.290 175.922 176.117 0.159 0.000 0.994 7 I CA -0.516 60.839 61.300 0.092 0.000 1.191 7 I CB 1.638 39.796 38.000 0.263 0.000 1.343 7 I HN 0.642 nan 8.210 nan 0.000 0.458 8 N N 4.703 123.483 118.700 0.133 0.000 2.437 8 N HA 0.588 5.331 4.740 0.006 0.000 0.259 8 N C -0.302 175.325 175.510 0.195 0.000 0.983 8 N CA 0.148 53.321 53.050 0.205 0.000 0.937 8 N CB 1.331 39.940 38.487 0.204 0.000 1.122 8 N HN 0.837 nan 8.380 nan 0.000 0.499 9 G N 2.898 111.829 108.800 0.217 0.000 3.055 9 G HA2 -0.196 3.767 3.960 0.006 0.000 0.654 9 G HA3 -0.196 3.767 3.960 0.006 0.000 0.654 9 G C -0.739 174.327 174.900 0.277 0.000 1.134 9 G CA -0.779 44.436 45.100 0.192 0.000 1.049 9 G HN 0.485 nan 8.290 nan 0.000 0.458 10 F N 3.618 123.607 119.950 0.066 0.000 2.894 10 F HA 0.524 5.054 4.527 0.006 0.000 0.310 10 F C 1.210 177.029 175.800 0.031 0.000 1.204 10 F CA -0.196 57.837 58.000 0.055 0.000 1.290 10 F CB -0.030 38.998 39.000 0.046 0.000 1.317 10 F HN 0.624 nan 8.300 nan 0.000 0.545 11 G N 0.769 109.581 108.800 0.019 0.000 2.574 11 G HA2 0.160 4.124 3.960 0.006 0.000 0.248 11 G HA3 0.160 4.124 3.960 0.006 0.000 0.248 11 G C 1.066 175.917 174.900 -0.081 0.000 1.422 11 G CA -0.416 44.670 45.100 -0.023 0.000 1.051 11 G HN 0.108 nan 8.290 nan 0.000 0.560 12 R N -0.718 119.767 120.500 -0.025 0.000 2.112 12 R HA -0.116 4.227 4.340 0.006 0.000 0.242 12 R C 2.413 178.706 176.300 -0.011 0.000 1.137 12 R CA 1.089 57.175 56.100 -0.023 0.000 0.944 12 R CB -1.005 29.304 30.300 0.015 0.000 0.857 12 R HN 0.426 nan 8.270 nan 0.000 0.435 13 I N -0.135 120.462 120.570 0.046 0.000 2.252 13 I HA -0.098 4.076 4.170 0.006 0.000 0.245 13 I C 2.452 178.607 176.117 0.062 0.000 1.102 13 I CA 1.523 62.883 61.300 0.099 0.000 1.385 13 I CB -1.869 36.248 38.000 0.195 0.000 1.064 13 I HN 0.225 nan 8.210 nan 0.000 0.414 14 G N 0.954 109.778 108.800 0.040 0.000 2.418 14 G HA2 -0.218 3.745 3.960 0.006 0.000 0.217 14 G HA3 -0.218 3.745 3.960 0.006 0.000 0.217 14 G C 1.903 176.760 174.900 -0.071 0.000 1.158 14 G CA 0.296 45.439 45.100 0.071 0.000 0.771 14 G HN 0.318 nan 8.290 nan 0.000 0.545 15 R N -0.231 120.026 120.500 -0.404 0.000 2.073 15 R HA 0.158 4.502 4.340 0.006 0.000 0.229 15 R C 2.579 178.797 176.300 -0.137 0.000 1.120 15 R CA 0.654 56.367 56.100 -0.644 0.000 0.967 15 R CB -0.419 29.391 30.300 -0.816 0.000 0.862 15 R HN 0.328 nan 8.270 nan 0.000 0.436 16 L N 0.203 121.391 121.223 -0.057 0.000 2.156 16 L HA -0.031 4.312 4.340 0.006 0.000 0.208 16 L C 2.627 179.537 176.870 0.068 0.000 1.095 16 L CA 0.814 55.672 54.840 0.031 0.000 0.770 16 L CB -0.578 41.497 42.059 0.027 0.000 0.914 16 L HN 0.202 nan 8.230 nan 0.000 0.439 17 A N 0.164 123.026 122.820 0.071 0.000 1.933 17 A HA -0.252 4.072 4.320 0.006 0.000 0.218 17 A C 2.172 179.819 177.584 0.105 0.000 1.175 17 A CA 1.277 53.353 52.037 0.066 0.000 0.628 17 A CB -0.731 18.307 19.000 0.063 0.000 0.814 17 A HN 0.387 nan 8.150 nan 0.000 0.444 18 F N 0.737 120.721 119.950 0.058 0.000 2.069 18 F HA -0.214 4.316 4.527 0.005 0.000 0.298 18 F C 2.463 178.335 175.800 0.120 0.000 1.113 18 F CA 2.067 60.141 58.000 0.122 0.000 1.214 18 F CB -0.198 38.943 39.000 0.235 0.000 0.978 18 F HN 0.116 nan 8.300 nan 0.000 0.474 19 R N -0.296 120.403 120.500 0.330 0.000 2.096 19 R HA -0.237 4.106 4.340 0.006 0.000 0.240 19 R C 2.322 178.669 176.300 0.079 0.000 1.139 19 R CA 1.831 58.102 56.100 0.284 0.000 0.952 19 R CB -0.527 29.929 30.300 0.260 0.000 0.854 19 R HN 0.161 nan 8.270 nan 0.000 0.436 20 R N 1.052 121.568 120.500 0.027 0.000 2.096 20 R HA -0.023 4.320 4.340 0.006 0.000 0.235 20 R C 1.992 178.243 176.300 -0.081 0.000 1.127 20 R CA 1.306 57.386 56.100 -0.033 0.000 0.968 20 R CB -0.328 29.949 30.300 -0.039 0.000 0.861 20 R HN 0.220 nan 8.270 nan 0.000 0.440 21 I N 0.696 121.195 120.570 -0.119 0.000 2.676 21 I HA -0.205 3.968 4.170 0.006 0.000 0.259 21 I C 1.430 177.433 176.117 -0.190 0.000 1.194 21 I CA 0.652 61.854 61.300 -0.163 0.000 1.473 21 I CB -0.204 37.685 38.000 -0.185 0.000 1.096 21 I HN 0.163 nan 8.210 nan 0.000 0.443 22 Q N 0.917 120.592 119.800 -0.208 0.000 2.439 22 Q HA -0.163 4.181 4.340 0.006 0.000 0.211 22 Q C 1.061 177.009 176.000 -0.085 0.000 0.978 22 Q CA 1.098 56.816 55.803 -0.142 0.000 0.897 22 Q CB -0.305 28.409 28.738 -0.041 0.000 0.956 22 Q HN 0.624 nan 8.270 nan 0.000 0.483 23 E N -0.379 119.770 120.200 -0.085 0.000 2.538 23 E HA 0.153 4.506 4.350 0.006 0.000 0.207 23 E C -0.599 175.957 176.600 -0.074 0.000 1.002 23 E CA -0.090 56.267 56.400 -0.072 0.000 0.952 23 E CB 1.194 30.852 29.700 -0.069 0.000 1.031 23 E HN -0.096 nan 8.360 nan 0.000 0.476 24 V N 3.492 123.356 119.914 -0.083 0.000 2.357 24 V HA 0.081 4.204 4.120 0.006 0.000 0.281 24 V C -0.145 175.907 176.094 -0.070 0.000 1.015 24 V CA -0.938 61.315 62.300 -0.079 0.000 0.827 24 V CB 1.200 32.968 31.823 -0.093 0.000 1.018 24 V HN 0.112 nan 8.190 nan 0.000 0.432 25 E N 2.907 123.073 120.200 -0.056 0.000 2.413 25 E HA 0.223 4.576 4.350 0.006 0.000 0.263 25 E C 1.314 177.885 176.600 -0.047 0.000 1.015 25 E CA 0.577 56.949 56.400 -0.047 0.000 0.916 25 E CB 0.395 30.073 29.700 -0.036 0.000 0.947 25 E HN 1.072 nan 8.360 nan 0.000 0.440 26 G N 1.469 110.242 108.800 -0.045 0.000 2.203 26 G HA2 -0.263 3.700 3.960 0.006 0.000 0.263 26 G HA3 -0.263 3.700 3.960 0.006 0.000 0.263 26 G C -0.372 174.495 174.900 -0.054 0.000 1.012 26 G CA 0.317 45.390 45.100 -0.044 0.000 0.749 26 G HN 0.316 nan 8.290 nan 0.000 0.512 27 L N 0.217 121.401 121.223 -0.066 0.000 2.356 27 L HA 0.714 5.058 4.340 0.006 0.000 0.277 27 L C -0.274 176.543 176.870 -0.088 0.000 0.996 27 L CA -0.902 53.891 54.840 -0.078 0.000 0.822 27 L CB 1.877 43.883 42.059 -0.088 0.000 1.256 27 L HN 0.229 nan 8.230 nan 0.000 0.413 28 E N 2.964 123.113 120.200 -0.085 0.000 2.281 28 E HA 0.348 4.702 4.350 0.006 0.000 0.266 28 E C -1.358 175.196 176.600 -0.077 0.000 0.893 28 E CA -0.590 55.760 56.400 -0.084 0.000 0.798 28 E CB 2.354 32.019 29.700 -0.058 0.000 1.245 28 E HN 0.262 nan 8.360 nan 0.000 0.410 29 V N 4.449 124.313 119.914 -0.083 0.000 2.446 29 V HA -0.005 4.119 4.120 0.006 0.000 0.276 29 V C 1.325 177.428 176.094 0.015 0.000 1.030 29 V CA 0.143 62.440 62.300 -0.005 0.000 1.033 29 V CB 0.672 32.572 31.823 0.128 0.000 0.993 29 V HN 0.640 nan 8.190 nan 0.000 0.477 30 V N 1.912 121.819 119.914 -0.012 0.000 3.431 30 V HA 0.695 4.818 4.120 0.006 0.000 0.253 30 V C 0.705 176.811 176.094 0.021 0.000 1.184 30 V CA 0.766 63.065 62.300 -0.003 0.000 1.104 30 V CB 0.031 31.851 31.823 -0.005 0.000 0.799 30 V HN 0.880 nan 8.190 nan 0.000 0.462 31 A N -0.449 122.391 122.820 0.033 0.000 2.572 31 A HA 0.846 5.169 4.320 0.006 0.000 0.295 31 A C -1.150 176.497 177.584 0.106 0.000 1.072 31 A CA -0.423 51.699 52.037 0.142 0.000 0.691 31 A CB 2.237 21.488 19.000 0.418 0.000 1.291 31 A HN 0.362 nan 8.150 nan 0.000 0.404 32 V N 0.995 120.979 119.914 0.117 0.000 2.962 32 V HA 0.663 4.786 4.120 0.006 0.000 0.313 32 V C -0.653 175.605 176.094 0.273 0.000 1.099 32 V CA -0.767 61.585 62.300 0.086 0.000 0.971 32 V CB 2.348 33.991 31.823 -0.300 0.000 1.028 32 V HN 0.969 nan 8.190 nan 0.000 0.430 33 N N 1.668 120.535 118.700 0.277 0.000 2.249 33 N HA 0.580 5.324 4.740 0.006 0.000 0.296 33 N C -1.326 174.302 175.510 0.197 0.000 1.051 33 N CA -0.402 52.812 53.050 0.274 0.000 0.815 33 N CB 2.219 40.892 38.487 0.312 0.000 1.487 33 N HN 0.911 nan 8.380 nan 0.000 0.475 34 D N 1.795 122.286 120.400 0.152 0.000 3.103 34 D HA 0.313 4.956 4.640 0.006 0.000 0.337 34 D C -0.901 175.449 176.300 0.084 0.000 1.356 34 D CA -0.272 53.802 54.000 0.123 0.000 0.951 34 D CB 0.808 41.700 40.800 0.152 0.000 1.438 34 D HN 0.451 nan 8.370 nan 0.000 0.562 35 L N 1.206 122.465 121.223 0.059 0.000 3.141 35 L HA 0.340 4.684 4.340 0.006 0.000 0.263 35 L C 0.349 177.242 176.870 0.038 0.000 1.312 35 L CA -0.043 54.822 54.840 0.041 0.000 1.012 35 L CB 0.953 43.023 42.059 0.019 0.000 1.408 35 L HN 0.210 nan 8.230 nan 0.000 0.559 36 T N -1.427 113.152 114.554 0.042 0.000 2.739 36 T HA 0.321 4.674 4.350 0.006 0.000 0.303 36 T C -1.649 173.065 174.700 0.023 0.000 1.389 36 T CA -0.625 61.494 62.100 0.032 0.000 1.001 36 T CB 1.729 70.620 68.868 0.039 0.000 1.436 36 T HN 0.321 nan 8.240 nan 0.000 0.500 37 D N 0.619 121.026 120.400 0.012 0.000 2.411 37 D HA 0.283 4.926 4.640 0.006 0.000 0.251 37 D C 0.727 177.027 176.300 0.000 0.000 1.201 37 D CA -0.337 53.664 54.000 0.002 0.000 0.996 37 D CB 0.327 41.123 40.800 -0.006 0.000 1.101 37 D HN 0.456 nan 8.370 nan 0.000 0.504 38 D N -0.727 119.673 120.400 -0.000 0.000 2.219 38 D HA -0.130 4.513 4.640 0.006 0.000 0.205 38 D C 1.106 177.383 176.300 -0.039 0.000 0.970 38 D CA 0.891 54.898 54.000 0.012 0.000 0.851 38 D CB -0.112 40.724 40.800 0.059 0.000 0.943 38 D HN 0.488 nan 8.370 nan 0.000 0.488 39 D N 0.097 120.483 120.400 -0.023 0.000 2.097 39 D HA -0.156 4.488 4.640 0.006 0.000 0.195 39 D C 1.940 178.231 176.300 -0.016 0.000 0.989 39 D CA 0.782 54.768 54.000 -0.024 0.000 0.827 39 D CB 0.030 40.817 40.800 -0.022 0.000 0.966 39 D HN -0.073 nan 8.370 nan 0.000 0.456 40 M N -0.133 119.462 119.600 -0.009 0.000 2.080 40 M HA -0.068 4.415 4.480 0.006 0.000 0.260 40 M C 1.775 178.088 176.300 0.021 0.000 1.068 40 M CA 1.415 56.729 55.300 0.022 0.000 1.109 40 M CB -0.447 32.167 32.600 0.023 0.000 1.342 40 M HN 0.113 nan 8.290 nan 0.000 0.405 41 L N -0.648 120.549 121.223 -0.043 0.000 2.012 41 L HA -0.193 4.150 4.340 0.006 0.000 0.210 41 L C 2.540 179.205 176.870 -0.342 0.000 1.073 41 L CA 1.370 56.139 54.840 -0.117 0.000 0.748 41 L CB -1.311 40.612 42.059 -0.227 0.000 0.891 41 L HN 0.423 nan 8.230 nan 0.000 0.431 42 A N -0.690 121.849 122.820 -0.467 0.000 1.902 42 A HA -0.301 4.023 4.320 0.006 0.000 0.217 42 A C 2.108 179.536 177.584 -0.261 0.000 1.181 42 A CA 2.014 53.743 52.037 -0.513 0.000 0.623 42 A CB -0.879 17.926 19.000 -0.325 0.000 0.818 42 A HN 0.510 nan 8.150 nan 0.000 0.443 43 H N -0.099 118.871 119.070 -0.166 0.000 2.321 43 H HA -0.000 4.559 4.556 0.006 0.000 0.300 43 H C 1.718 177.034 175.328 -0.020 0.000 1.087 43 H CA 1.987 58.014 56.048 -0.036 0.000 1.319 43 H CB -0.217 29.567 29.762 0.037 0.000 1.379 43 H HN 0.367 nan 8.280 nan 0.000 0.501 44 L N -0.411 120.798 121.223 -0.023 0.000 2.275 44 L HA -0.099 4.245 4.340 0.006 0.000 0.215 44 L C 2.236 178.997 176.870 -0.181 0.000 1.119 44 L CA 0.466 55.265 54.840 -0.068 0.000 0.790 44 L CB -0.260 41.789 42.059 -0.017 0.000 0.919 44 L HN 0.309 nan 8.230 nan 0.000 0.443 45 L N -0.101 120.967 121.223 -0.260 0.000 2.044 45 L HA -0.136 4.208 4.340 0.006 0.000 0.205 45 L C 2.485 179.167 176.870 -0.312 0.000 1.075 45 L CA 1.742 56.369 54.840 -0.355 0.000 0.747 45 L CB -0.439 41.316 42.059 -0.506 0.000 0.903 45 L HN 0.042 nan 8.230 nan 0.000 0.435 46 K N -1.144 119.025 120.400 -0.386 0.000 2.057 46 K HA -0.116 4.207 4.320 0.006 0.000 0.207 46 K C -0.294 175.994 176.600 -0.520 0.000 1.049 46 K CA 1.199 57.202 56.287 -0.474 0.000 0.931 46 K CB -0.217 31.770 32.500 -0.856 0.000 0.714 46 K HN 0.202 nan 8.250 nan 0.000 0.440 47 Y N 0.246 120.432 120.300 -0.191 0.000 2.341 47 Y HA 0.295 4.848 4.550 0.005 0.000 0.338 47 Y C -0.496 175.336 175.900 -0.114 0.000 0.965 47 Y CA -1.585 56.418 58.100 -0.161 0.000 1.108 47 Y CB 1.481 39.782 38.460 -0.264 0.000 1.180 47 Y HN -0.088 nan 8.280 nan 0.000 0.458 48 D N 1.519 121.975 120.400 0.093 0.000 2.855 48 D HA 0.178 4.821 4.640 0.006 0.000 0.241 48 D C 0.332 176.655 176.300 0.039 0.000 1.277 48 D CA -0.202 53.821 54.000 0.038 0.000 0.918 48 D CB 2.131 42.940 40.800 0.014 0.000 1.462 48 D HN 0.594 nan 8.370 nan 0.000 0.559 49 T N 2.966 117.538 114.554 0.029 0.000 2.635 49 T HA -0.142 4.211 4.350 0.006 0.000 0.267 49 T C 1.776 176.482 174.700 0.010 0.000 1.040 49 T CA 1.300 63.414 62.100 0.023 0.000 1.156 49 T CB 0.087 68.969 68.868 0.024 0.000 0.863 49 T HN 0.469 nan 8.240 nan 0.000 0.430 50 M N 0.242 119.840 119.600 -0.003 0.000 2.545 50 M HA 0.189 4.673 4.480 0.006 0.000 0.264 50 M C 1.929 178.221 176.300 -0.013 0.000 1.155 50 M CA 0.882 56.172 55.300 -0.017 0.000 1.162 50 M CB -0.541 32.034 32.600 -0.041 0.000 1.330 50 M HN 0.139 nan 8.290 nan 0.000 0.479 51 Q N 0.516 120.313 119.800 -0.004 0.000 2.392 51 Q HA 0.311 4.655 4.340 0.006 0.000 0.203 51 Q C 0.785 176.791 176.000 0.010 0.000 0.917 51 Q CA 0.541 56.344 55.803 0.001 0.000 0.939 51 Q CB 0.378 29.120 28.738 0.005 0.000 1.063 51 Q HN 0.582 nan 8.270 nan 0.000 0.516 52 G N 1.677 110.489 108.800 0.020 0.000 2.781 52 G HA2 -0.251 3.712 3.960 0.006 0.000 0.683 52 G HA3 -0.251 3.712 3.960 0.006 0.000 0.683 52 G C -0.896 174.031 174.900 0.046 0.000 1.390 52 G CA -0.771 44.346 45.100 0.029 0.000 0.850 52 G HN 0.248 nan 8.290 nan 0.000 0.557 53 R N -0.640 119.892 120.500 0.053 0.000 2.623 53 R HA 0.290 4.633 4.340 0.006 0.000 0.271 53 R C 0.737 177.054 176.300 0.029 0.000 1.043 53 R CA -0.121 56.007 56.100 0.046 0.000 1.083 53 R CB 0.273 30.605 30.300 0.055 0.000 0.974 53 R HN 0.552 nan 8.270 nan 0.000 0.436 54 F N 1.632 121.513 119.950 -0.115 0.000 2.607 54 F HA -0.093 4.437 4.527 0.005 0.000 0.374 54 F C 1.420 177.189 175.800 -0.052 0.000 1.104 54 F CA 0.794 58.748 58.000 -0.077 0.000 1.296 54 F CB 0.915 39.857 39.000 -0.097 0.000 1.085 54 F HN 0.453 nan 8.300 nan 0.000 0.584 55 T N 4.100 118.109 114.554 -0.908 0.000 3.118 55 T HA 0.209 4.562 4.350 0.006 0.000 0.260 55 T C 0.760 175.075 174.700 -0.642 0.000 1.139 55 T CA 0.992 62.718 62.100 -0.624 0.000 1.085 55 T CB -0.652 67.954 68.868 -0.437 0.000 0.934 55 T HN 0.824 nan 8.240 nan 0.000 0.518 56 G N -0.333 107.872 108.800 -0.990 0.000 3.291 56 G HA2 0.508 4.471 3.960 0.006 0.000 0.173 56 G HA3 0.508 4.471 3.960 0.006 0.000 0.173 56 G C -1.265 173.703 174.900 0.114 0.000 1.099 56 G CA -0.444 44.485 45.100 -0.285 0.000 0.794 56 G HN 0.162 nan 8.290 nan 0.000 0.651 57 E N 0.210 120.575 120.200 0.275 0.000 2.176 57 E HA 0.529 4.882 4.350 0.006 0.000 0.267 57 E C -1.228 175.517 176.600 0.241 0.000 0.893 57 E CA -0.371 56.158 56.400 0.216 0.000 0.761 57 E CB 2.442 32.216 29.700 0.124 0.000 1.133 57 E HN 0.137 nan 8.360 nan 0.000 0.409 58 V N 2.496 122.487 119.914 0.128 0.000 2.487 58 V HA 0.358 4.481 4.120 0.006 0.000 0.298 58 V C -0.131 175.980 176.094 0.028 0.000 1.028 58 V CA -0.737 61.584 62.300 0.036 0.000 0.860 58 V CB 1.931 33.671 31.823 -0.138 0.000 0.991 58 V HN 0.578 nan 8.190 nan 0.000 0.427 59 E N 2.680 122.918 120.200 0.062 0.000 2.224 59 E HA 0.513 4.867 4.350 0.006 0.000 0.265 59 E C -1.236 175.410 176.600 0.077 0.000 0.878 59 E CA -0.672 55.761 56.400 0.055 0.000 0.759 59 E CB 2.433 32.166 29.700 0.055 0.000 1.164 59 E HN 0.515 nan 8.360 nan 0.000 0.414 60 V N 5.271 125.215 119.914 0.049 0.000 2.425 60 V HA 0.089 4.212 4.120 0.006 0.000 0.276 60 V C 0.421 176.540 176.094 0.041 0.000 1.017 60 V CA 0.148 62.483 62.300 0.057 0.000 1.062 60 V CB 0.117 31.955 31.823 0.024 0.000 0.997 60 V HN 0.448 nan 8.190 nan 0.000 0.476 61 V N 1.942 121.880 119.914 0.040 0.000 3.156 61 V HA 0.632 4.755 4.120 0.006 0.000 0.311 61 V C 0.998 177.080 176.094 -0.020 0.000 1.208 61 V CA -0.538 61.766 62.300 0.007 0.000 1.063 61 V CB 1.790 33.615 31.823 0.004 0.000 1.098 61 V HN 0.529 nan 8.190 nan 0.000 0.452 62 D N 1.930 122.311 120.400 -0.032 0.000 2.321 62 D HA -0.173 4.471 4.640 0.006 0.000 0.194 62 D C 1.885 178.131 176.300 -0.090 0.000 1.013 62 D CA 3.156 57.127 54.000 -0.050 0.000 0.863 62 D CB -0.796 39.980 40.800 -0.040 0.000 1.011 62 D HN 0.941 nan 8.370 nan 0.000 0.457 63 G N -1.587 107.145 108.800 -0.114 0.000 2.422 63 G HA2 0.201 4.164 3.960 0.006 0.000 0.218 63 G HA3 0.201 4.164 3.960 0.006 0.000 0.218 63 G C 0.947 175.681 174.900 -0.277 0.000 1.146 63 G CA 1.474 46.459 45.100 -0.192 0.000 0.769 63 G HN 0.722 nan 8.290 nan 0.000 0.547 64 G N -0.768 107.903 108.800 -0.215 0.000 3.019 64 G HA2 0.433 4.397 3.960 0.006 0.000 0.125 64 G HA3 0.433 4.397 3.960 0.006 0.000 0.125 64 G C -0.910 173.960 174.900 -0.050 0.000 1.193 64 G CA -0.075 44.890 45.100 -0.225 0.000 1.432 64 G HN 0.632 nan 8.290 nan 0.000 0.687 65 F N -0.232 119.630 119.950 -0.147 0.000 2.588 65 F HA 0.906 5.436 4.527 0.006 0.000 0.314 65 F C -0.385 175.373 175.800 -0.070 0.000 1.069 65 F CA -1.531 56.398 58.000 -0.118 0.000 0.931 65 F CB 1.915 40.819 39.000 -0.161 0.000 1.260 65 F HN 0.422 nan 8.300 nan 0.000 0.465 66 R N 1.584 122.170 120.500 0.143 0.000 2.255 66 R HA 0.755 5.099 4.340 0.006 0.000 0.326 66 R C -1.979 174.419 176.300 0.162 0.000 0.986 66 R CA -0.560 55.602 56.100 0.104 0.000 0.847 66 R CB 1.385 31.727 30.300 0.070 0.000 1.111 66 R HN 0.743 nan 8.270 nan 0.000 0.452 67 V N 5.518 125.546 119.914 0.191 0.000 2.443 67 V HA 0.221 4.345 4.120 0.006 0.000 0.293 67 V C -0.089 176.145 176.094 0.234 0.000 1.021 67 V CA -0.926 61.531 62.300 0.261 0.000 0.848 67 V CB 1.451 33.517 31.823 0.406 0.000 0.998 67 V HN 1.086 nan 8.190 nan 0.000 0.424 68 N N 3.720 122.552 118.700 0.220 0.000 2.714 68 N HA -0.224 4.519 4.740 0.006 0.000 0.252 68 N C 1.017 176.587 175.510 0.100 0.000 1.014 68 N CA 0.484 53.627 53.050 0.154 0.000 0.735 68 N CB -0.635 37.950 38.487 0.164 0.000 0.924 68 N HN 1.457 nan 8.380 nan 0.000 0.540 69 G N -0.474 108.378 108.800 0.087 0.000 2.198 69 G HA2 -0.349 3.615 3.960 0.006 0.000 0.260 69 G HA3 -0.349 3.615 3.960 0.006 0.000 0.260 69 G C -0.264 174.666 174.900 0.050 0.000 1.025 69 G CA 0.910 46.045 45.100 0.058 0.000 0.769 69 G HN 0.530 nan 8.290 nan 0.000 0.507 70 K N -0.417 120.021 120.400 0.063 0.000 2.468 70 K HA 0.474 4.798 4.320 0.006 0.000 0.252 70 K C -0.653 175.970 176.600 0.037 0.000 0.932 70 K CA -0.850 55.464 56.287 0.046 0.000 0.794 70 K CB 2.307 34.838 32.500 0.051 0.000 1.241 70 K HN 0.165 nan 8.250 nan 0.000 0.428 71 E N 1.851 122.052 120.200 0.002 0.000 2.229 71 E HA 0.222 4.575 4.350 0.006 0.000 0.283 71 E C -1.159 175.388 176.600 -0.088 0.000 1.030 71 E CA -0.529 55.845 56.400 -0.042 0.000 0.836 71 E CB 1.090 30.766 29.700 -0.039 0.000 1.068 71 E HN 0.187 nan 8.360 nan 0.000 0.401 72 V N 5.754 125.536 119.914 -0.219 0.000 2.384 72 V HA 0.263 4.386 4.120 0.006 0.000 0.287 72 V C -0.055 175.762 176.094 -0.462 0.000 1.020 72 V CA -0.977 61.106 62.300 -0.361 0.000 0.850 72 V CB 1.484 32.917 31.823 -0.650 0.000 0.987 72 V HN 0.572 nan 8.190 nan 0.000 0.436 73 K N 2.546 122.791 120.400 -0.257 0.000 2.249 73 K HA 0.464 4.787 4.320 0.006 0.000 0.280 73 K C 0.064 176.443 176.600 -0.367 0.000 1.033 73 K CA 0.108 56.245 56.287 -0.251 0.000 0.946 73 K CB 1.733 34.249 32.500 0.027 0.000 1.005 73 K HN 0.711 nan 8.250 nan 0.000 0.469 74 S N 2.834 118.172 115.700 -0.604 0.000 2.503 74 S HA 0.761 5.235 4.470 0.006 0.000 0.301 74 S C -1.197 172.931 174.600 -0.786 0.000 1.087 74 S CA -0.680 57.233 58.200 -0.479 0.000 1.042 74 S CB 0.384 63.431 63.200 -0.254 0.000 1.043 74 S HN 0.334 nan 8.310 nan 0.000 0.489 75 F N 1.452 121.387 119.950 -0.024 0.000 2.588 75 F HA 0.560 5.090 4.527 0.005 0.000 0.314 75 F C 0.992 176.786 175.800 -0.011 0.000 1.069 75 F CA -0.838 57.145 58.000 -0.028 0.000 0.931 75 F CB 2.280 41.241 39.000 -0.064 0.000 1.260 75 F HN 0.530 nan 8.300 nan 0.000 0.465 76 S N 0.091 115.880 115.700 0.148 0.000 2.664 76 S HA 0.121 4.594 4.470 0.006 0.000 0.245 76 S C -0.259 174.387 174.600 0.078 0.000 1.019 76 S CA -0.135 58.118 58.200 0.088 0.000 0.996 76 S CB -0.428 62.799 63.200 0.044 0.000 0.878 76 S HN 0.457 nan 8.310 nan 0.000 0.493 77 E N 3.268 123.518 120.200 0.084 0.000 2.166 77 E HA 0.217 4.570 4.350 0.006 0.000 0.279 77 E C -1.701 174.922 176.600 0.039 0.000 1.095 77 E CA -2.496 53.922 56.400 0.031 0.000 0.888 77 E CB 1.298 30.972 29.700 -0.044 0.000 1.041 77 E HN 0.210 nan 8.360 nan 0.000 0.414 78 P HA -0.014 nan 4.420 nan 0.000 0.231 78 P C -0.048 177.335 177.300 0.138 0.000 1.168 78 P CA 0.312 63.470 63.100 0.098 0.000 0.779 78 P CB 0.460 32.218 31.700 0.095 0.000 0.844 79 D N -0.118 120.326 120.400 0.074 0.000 2.359 79 D HA 0.370 5.013 4.640 0.006 0.000 0.230 79 D C 1.287 177.569 176.300 -0.031 0.000 1.118 79 D CA -0.477 53.570 54.000 0.079 0.000 0.844 79 D CB 1.137 41.959 40.800 0.038 0.000 1.059 79 D HN -0.133 nan 8.370 nan 0.000 0.493 80 A N 3.147 125.930 122.820 -0.062 0.000 1.940 80 A HA -0.196 4.127 4.320 0.006 0.000 0.219 80 A C 2.133 179.515 177.584 -0.336 0.000 1.176 80 A CA 2.058 53.881 52.037 -0.356 0.000 0.631 80 A CB -0.760 17.680 19.000 -0.932 0.000 0.814 80 A HN 0.650 nan 8.150 nan 0.000 0.446 81 S N -0.815 114.768 115.700 -0.196 0.000 2.442 81 S HA -0.090 4.383 4.470 0.006 0.000 0.236 81 S C 1.473 175.959 174.600 -0.190 0.000 1.007 81 S CA 1.296 59.403 58.200 -0.154 0.000 0.965 81 S CB -0.168 62.991 63.200 -0.067 0.000 0.773 81 S HN 0.406 nan 8.310 nan 0.000 0.504 82 K N 0.873 121.148 120.400 -0.208 0.000 2.476 82 K HA 0.376 4.699 4.320 0.006 0.000 0.196 82 K C 0.020 176.402 176.600 -0.363 0.000 1.025 82 K CA -0.084 56.074 56.287 -0.214 0.000 1.138 82 K CB -0.288 32.130 32.500 -0.137 0.000 0.860 82 K HN 0.472 nan 8.250 nan 0.000 0.515 83 L N 2.384 123.255 121.223 -0.586 0.000 2.375 83 L HA 0.176 4.519 4.340 0.006 0.000 0.271 83 L C -1.823 174.454 176.870 -0.988 0.000 1.107 83 L CA -1.775 52.427 54.840 -1.063 0.000 0.806 83 L CB 0.911 41.909 42.059 -1.768 0.000 1.146 83 L HN -0.136 nan 8.230 nan 0.000 0.447 84 P HA 0.060 nan 4.420 nan 0.000 0.212 84 P C 0.217 177.422 177.300 -0.158 0.000 1.816 84 P CA -0.050 62.774 63.100 -0.460 0.000 0.944 84 P CB -0.261 31.223 31.700 -0.361 0.000 1.896 85 W N 1.508 122.713 121.300 -0.159 0.000 2.418 85 W HA -0.126 4.537 4.660 0.006 0.000 0.292 85 W C 2.199 178.680 176.519 -0.064 0.000 1.213 85 W CA 0.200 57.483 57.345 -0.103 0.000 1.283 85 W CB -0.200 29.223 29.460 -0.060 0.000 1.119 85 W HN 0.154 nan 8.180 nan 0.000 0.542 86 K N 0.711 121.208 120.400 0.162 0.000 2.002 86 K HA -0.224 4.099 4.320 0.006 0.000 0.209 86 K C 1.466 178.109 176.600 0.071 0.000 1.048 86 K CA 2.111 58.452 56.287 0.091 0.000 0.930 86 K CB -0.951 31.578 32.500 0.048 0.000 0.714 86 K HN -0.019 nan 8.250 nan 0.000 0.438 87 D N 0.708 121.138 120.400 0.051 0.000 2.149 87 D HA -0.123 4.520 4.640 0.006 0.000 0.198 87 D C 1.841 178.184 176.300 0.071 0.000 0.990 87 D CA 1.114 55.141 54.000 0.046 0.000 0.839 87 D CB 0.022 40.838 40.800 0.027 0.000 0.948 87 D HN 0.250 nan 8.370 nan 0.000 0.460 88 L N -0.373 120.917 121.223 0.112 0.000 2.418 88 L HA 0.081 4.424 4.340 0.006 0.000 0.218 88 L C 0.256 177.173 176.870 0.079 0.000 1.125 88 L CA 0.285 55.201 54.840 0.125 0.000 0.835 88 L CB -0.156 42.032 42.059 0.215 0.000 0.953 88 L HN 0.146 nan 8.230 nan 0.000 0.454 89 N N -0.000 118.742 118.700 0.071 0.000 2.862 89 N HA -0.141 4.603 4.740 0.006 0.000 0.248 89 N C -0.211 175.295 175.510 -0.006 0.000 1.116 89 N CA 0.268 53.336 53.050 0.031 0.000 0.727 89 N CB -1.353 37.144 38.487 0.017 0.000 1.083 89 N HN 0.115 nan 8.380 nan 0.000 0.555 90 I N 1.759 122.318 120.570 -0.019 0.000 2.752 90 I HA -0.049 4.124 4.170 0.006 0.000 0.286 90 I C 1.697 177.734 176.117 -0.133 0.000 1.180 90 I CA 0.546 61.756 61.300 -0.150 0.000 1.404 90 I CB 0.255 38.024 38.000 -0.385 0.000 1.389 90 I HN 0.089 nan 8.210 nan 0.000 0.549 91 D N 5.685 126.007 120.400 -0.130 0.000 2.110 91 D HA -0.004 4.639 4.640 0.006 0.000 0.202 91 D C 0.432 176.655 176.300 -0.129 0.000 0.975 91 D CA 1.431 55.369 54.000 -0.103 0.000 0.839 91 D CB 0.480 41.231 40.800 -0.081 0.000 0.996 91 D HN 0.290 nan 8.370 nan 0.000 0.464 92 V N 1.501 121.312 119.914 -0.172 0.000 2.577 92 V HA 0.257 4.381 4.120 0.006 0.000 0.303 92 V C -0.029 175.894 176.094 -0.284 0.000 1.042 92 V CA -0.867 61.324 62.300 -0.181 0.000 0.872 92 V CB 2.636 34.385 31.823 -0.122 0.000 0.998 92 V HN -0.225 nan 8.190 nan 0.000 0.423 93 V N 5.619 125.329 119.914 -0.341 0.000 2.406 93 V HA 0.302 4.425 4.120 0.006 0.000 0.272 93 V C 0.155 176.080 176.094 -0.282 0.000 1.043 93 V CA -0.320 61.709 62.300 -0.453 0.000 0.915 93 V CB 1.494 32.908 31.823 -0.683 0.000 0.988 93 V HN 0.642 nan 8.190 nan 0.000 0.466 94 L N 4.589 125.691 121.223 -0.202 0.000 2.268 94 L HA 0.370 4.713 4.340 0.006 0.000 0.289 94 L C 0.277 177.111 176.870 -0.060 0.000 1.064 94 L CA -0.309 54.478 54.840 -0.088 0.000 0.824 94 L CB 1.189 43.233 42.059 -0.024 0.000 1.202 94 L HN 0.677 nan 8.230 nan 0.000 0.433 95 E N 3.328 123.508 120.200 -0.034 0.000 1.963 95 E HA 0.152 4.505 4.350 0.006 0.000 0.274 95 E C -0.404 176.272 176.600 0.127 0.000 1.061 95 E CA -0.262 56.153 56.400 0.024 0.000 0.847 95 E CB 0.299 30.020 29.700 0.036 0.000 1.083 95 E HN 0.530 nan 8.360 nan 0.000 0.402 96 C N 2.941 122.326 119.300 0.142 0.000 2.976 96 C HA 0.146 4.609 4.460 0.006 0.000 0.274 96 C C 1.772 176.857 174.990 0.159 0.000 1.487 96 C CA 0.269 59.384 59.018 0.161 0.000 1.789 96 C CB -1.190 26.640 27.740 0.151 0.000 2.771 96 C HN 0.805 nan 8.230 nan 0.000 0.551 97 T N -2.290 112.377 114.554 0.188 0.000 2.978 97 T HA 0.259 4.613 4.350 0.006 0.000 0.262 97 T C 1.868 176.660 174.700 0.152 0.000 1.063 97 T CA 1.753 63.936 62.100 0.139 0.000 1.140 97 T CB -0.136 68.846 68.868 0.190 0.000 0.886 97 T HN 0.992 nan 8.240 nan 0.000 0.470 98 G N 0.699 109.661 108.800 0.270 0.000 2.241 98 G HA2 -0.238 3.726 3.960 0.006 0.000 0.244 98 G HA3 -0.238 3.726 3.960 0.006 0.000 0.244 98 G C 0.597 175.801 174.900 0.506 0.000 0.998 98 G CA 0.227 45.531 45.100 0.340 0.000 0.621 98 G HN 0.588 nan 8.290 nan 0.000 0.519 99 F N -0.366 119.678 119.950 0.157 0.000 2.664 99 F HA 0.450 4.980 4.527 0.005 0.000 0.303 99 F C 0.863 176.545 175.800 -0.197 0.000 1.092 99 F CA -0.382 57.612 58.000 -0.010 0.000 1.305 99 F CB 0.559 39.527 39.000 -0.053 0.000 1.054 99 F HN 0.221 nan 8.300 nan 0.000 0.565 100 Y N -0.356 120.106 120.300 0.271 0.000 2.658 100 Y HA 0.067 4.620 4.550 0.005 0.000 0.273 100 Y C 0.972 176.972 175.900 0.166 0.000 0.992 100 Y CA -0.712 57.511 58.100 0.204 0.000 1.105 100 Y CB 0.216 38.822 38.460 0.243 0.000 1.188 100 Y HN -0.124 nan 8.280 nan 0.000 0.616 101 T N -2.515 112.172 114.554 0.221 0.000 3.843 101 T HA 0.356 4.709 4.350 0.006 0.000 0.227 101 T C -0.490 174.288 174.700 0.131 0.000 1.043 101 T CA -0.046 62.158 62.100 0.174 0.000 1.012 101 T CB -0.306 68.644 68.868 0.137 0.000 1.279 101 T HN 0.340 nan 8.240 nan 0.000 0.730 102 D N -0.500 119.989 120.400 0.149 0.000 2.734 102 D HA 0.199 4.843 4.640 0.006 0.000 0.224 102 D C 0.651 177.026 176.300 0.126 0.000 1.222 102 D CA -0.757 53.311 54.000 0.112 0.000 0.761 102 D CB 1.522 42.370 40.800 0.080 0.000 1.569 102 D HN 0.043 nan 8.370 nan 0.000 0.477 103 K N 1.518 121.978 120.400 0.100 0.000 2.020 103 K HA -0.190 4.133 4.320 0.006 0.000 0.212 103 K C 0.804 177.467 176.600 0.104 0.000 1.050 103 K CA 1.946 58.291 56.287 0.098 0.000 0.929 103 K CB 0.037 32.581 32.500 0.075 0.000 0.714 103 K HN 0.439 nan 8.250 nan 0.000 0.443 104 D N 0.353 120.805 120.400 0.087 0.000 2.097 104 D HA -0.122 4.521 4.640 0.006 0.000 0.197 104 D C 1.834 178.200 176.300 0.109 0.000 0.984 104 D CA 1.151 55.200 54.000 0.082 0.000 0.826 104 D CB -0.048 40.786 40.800 0.057 0.000 0.973 104 D HN 0.233 nan 8.370 nan 0.000 0.460 105 K N 0.486 120.958 120.400 0.120 0.000 2.063 105 K HA -0.084 4.240 4.320 0.006 0.000 0.208 105 K C 1.943 178.736 176.600 0.322 0.000 1.048 105 K CA 1.219 57.606 56.287 0.167 0.000 0.928 105 K CB -0.060 32.501 32.500 0.102 0.000 0.713 105 K HN 0.021 nan 8.250 nan 0.000 0.442 106 A N 0.571 123.570 122.820 0.297 0.000 2.167 106 A HA -0.121 4.203 4.320 0.006 0.000 0.214 106 A C 1.896 179.625 177.584 0.241 0.000 1.151 106 A CA 0.767 53.002 52.037 0.330 0.000 0.735 106 A CB -0.166 19.006 19.000 0.287 0.000 0.802 106 A HN 0.196 nan 8.150 nan 0.000 0.467 107 Q N 0.213 120.116 119.800 0.172 0.000 2.181 107 Q HA -0.115 4.229 4.340 0.006 0.000 0.205 107 Q C 2.007 178.074 176.000 0.111 0.000 0.980 107 Q CA 1.734 57.614 55.803 0.128 0.000 0.862 107 Q CB -0.640 28.155 28.738 0.094 0.000 0.905 107 Q HN 0.617 nan 8.270 nan 0.000 0.429 108 A N -0.056 122.815 122.820 0.086 0.000 2.009 108 A HA -0.294 4.029 4.320 0.006 0.000 0.222 108 A C 1.768 179.325 177.584 -0.045 0.000 1.175 108 A CA 1.999 54.035 52.037 -0.000 0.000 0.651 108 A CB -0.922 18.074 19.000 -0.007 0.000 0.815 108 A HN 0.565 nan 8.150 nan 0.000 0.459 109 H N -0.772 118.353 119.070 0.093 0.000 2.363 109 H HA -0.034 4.526 4.556 0.006 0.000 0.301 109 H C 2.210 177.645 175.328 0.178 0.000 1.074 109 H CA 1.436 57.593 56.048 0.181 0.000 1.354 109 H CB -0.224 29.623 29.762 0.141 0.000 1.397 109 H HN 0.387 nan 8.280 nan 0.000 0.516 110 I N 1.284 121.988 120.570 0.224 0.000 2.151 110 I HA -0.241 3.932 4.170 0.006 0.000 0.243 110 I C 2.242 178.428 176.117 0.114 0.000 1.080 110 I CA 1.200 62.584 61.300 0.141 0.000 1.339 110 I CB -1.075 36.984 38.000 0.098 0.000 1.039 110 I HN 0.231 nan 8.210 nan 0.000 0.409 111 E N 0.882 121.134 120.200 0.088 0.000 2.058 111 E HA -0.194 4.159 4.350 0.006 0.000 0.194 111 E C 2.263 178.888 176.600 0.043 0.000 0.997 111 E CA 1.679 58.109 56.400 0.050 0.000 0.801 111 E CB -0.211 29.504 29.700 0.025 0.000 0.746 111 E HN 0.512 nan 8.360 nan 0.000 0.450 112 A N -0.525 122.326 122.820 0.051 0.000 2.125 112 A HA 0.018 4.341 4.320 0.006 0.000 0.219 112 A C 1.803 179.448 177.584 0.100 0.000 1.156 112 A CA 1.473 53.511 52.037 0.001 0.000 0.671 112 A CB -0.366 18.563 19.000 -0.119 0.000 0.794 112 A HN 0.437 nan 8.150 nan 0.000 0.459 113 G N -3.168 105.731 108.800 0.165 0.000 2.205 113 G HA2 0.233 4.196 3.960 0.006 0.000 0.180 113 G HA3 0.233 4.196 3.960 0.006 0.000 0.180 113 G C 0.295 175.291 174.900 0.160 0.000 1.004 113 G CA 0.068 45.256 45.100 0.147 0.000 0.670 113 G HN 1.455 nan 8.290 nan 0.000 0.496 114 A N 0.270 123.215 122.820 0.207 0.000 2.388 114 A HA 0.721 5.044 4.320 0.006 0.000 0.257 114 A C 1.225 178.830 177.584 0.036 0.000 1.095 114 A CA 0.940 53.011 52.037 0.055 0.000 0.791 114 A CB 0.476 19.435 19.000 -0.068 0.000 1.029 114 A HN 0.334 nan 8.150 nan 0.000 0.489 115 K N 0.672 121.066 120.400 -0.010 0.000 2.076 115 K HA 0.010 4.333 4.320 0.006 0.000 0.204 115 K C 0.234 176.831 176.600 -0.005 0.000 1.051 115 K CA 1.186 57.471 56.287 -0.003 0.000 0.949 115 K CB 0.015 32.505 32.500 -0.016 0.000 0.726 115 K HN 0.647 nan 8.250 nan 0.000 0.443 116 K N 0.163 120.543 120.400 -0.033 0.000 2.477 116 K HA 0.447 4.770 4.320 0.006 0.000 0.255 116 K C -1.570 174.995 176.600 -0.057 0.000 0.952 116 K CA -0.713 55.559 56.287 -0.026 0.000 0.826 116 K CB 3.076 35.561 32.500 -0.026 0.000 1.331 116 K HN -0.268 nan 8.250 nan 0.000 0.437 117 V N 2.600 122.497 119.914 -0.028 0.000 2.588 117 V HA 0.408 4.532 4.120 0.006 0.000 0.304 117 V C -1.371 174.715 176.094 -0.014 0.000 1.042 117 V CA -0.909 61.358 62.300 -0.054 0.000 0.877 117 V CB 1.663 33.487 31.823 0.003 0.000 0.996 117 V HN 0.520 nan 8.190 nan 0.000 0.425 118 L N 6.438 127.643 121.223 -0.030 0.000 2.305 118 L HA 0.687 5.030 4.340 0.006 0.000 0.284 118 L C -0.598 176.296 176.870 0.041 0.000 1.013 118 L CA 0.112 54.962 54.840 0.017 0.000 0.819 118 L CB 1.260 43.324 42.059 0.009 0.000 1.227 118 L HN 0.550 nan 8.230 nan 0.000 0.417 119 I N 3.381 124.005 120.570 0.089 0.000 2.385 119 I HA 0.289 4.463 4.170 0.006 0.000 0.294 119 I C 0.830 177.054 176.117 0.177 0.000 0.988 119 I CA -0.143 61.236 61.300 0.130 0.000 1.265 119 I CB 1.822 39.913 38.000 0.151 0.000 1.388 119 I HN 0.769 nan 8.210 nan 0.000 0.480 120 S N 4.622 120.449 115.700 0.212 0.000 2.667 120 S HA 0.710 5.183 4.470 0.006 0.000 0.251 120 S C 0.016 174.795 174.600 0.299 0.000 1.075 120 S CA -0.199 58.206 58.200 0.342 0.000 1.130 120 S CB -0.313 63.090 63.200 0.339 0.000 0.795 120 S HN 0.790 nan 8.310 nan 0.000 0.462 121 A N 0.895 123.848 122.820 0.221 0.000 2.566 121 A HA 0.764 5.087 4.320 0.006 0.000 0.290 121 A C -3.331 174.327 177.584 0.123 0.000 1.071 121 A CA -1.528 50.578 52.037 0.115 0.000 0.658 121 A CB 0.017 19.069 19.000 0.087 0.000 1.285 121 A HN 0.295 nan 8.150 nan 0.000 0.427 122 P HA 0.452 nan 4.420 nan 0.000 0.269 122 P C -0.452 176.901 177.300 0.089 0.000 1.209 122 P CA 0.412 63.562 63.100 0.084 0.000 0.776 122 P CB 0.887 32.623 31.700 0.059 0.000 0.876 123 A N 1.359 124.232 122.820 0.087 0.000 2.498 123 A HA 0.724 5.047 4.320 0.006 0.000 0.298 123 A C -0.242 177.384 177.584 0.070 0.000 1.075 123 A CA -0.435 51.655 52.037 0.089 0.000 0.714 123 A CB 0.936 20.001 19.000 0.107 0.000 1.299 123 A HN 0.531 nan 8.150 nan 0.000 0.407 124 T N -0.772 113.819 114.554 0.063 0.000 2.918 124 T HA 0.803 5.156 4.350 0.006 0.000 0.283 124 T C 0.547 175.279 174.700 0.053 0.000 1.001 124 T CA 0.115 62.245 62.100 0.050 0.000 1.041 124 T CB 1.294 70.185 68.868 0.039 0.000 1.028 124 T HN 2.624 nan 8.240 nan 0.000 0.511 125 G N 0.707 109.533 108.800 0.045 0.000 2.479 125 G HA2 0.011 3.974 3.960 0.006 0.000 0.686 125 G HA3 0.011 3.974 3.960 0.006 0.000 0.686 125 G C -0.750 174.176 174.900 0.043 0.000 1.295 125 G CA -0.539 44.588 45.100 0.045 0.000 0.922 125 G HN 0.890 nan 8.290 nan 0.000 0.582 126 D N 0.551 120.975 120.400 0.040 0.000 2.662 126 D HA 0.334 4.977 4.640 0.006 0.000 0.228 126 D C 0.725 177.051 176.300 0.042 0.000 1.090 126 D CA 0.424 54.447 54.000 0.037 0.000 1.118 126 D CB -0.689 40.130 40.800 0.032 0.000 1.129 126 D HN 0.480 nan 8.370 nan 0.000 0.472 127 L N 1.549 122.800 121.223 0.047 0.000 2.342 127 L HA 0.419 4.762 4.340 0.006 0.000 0.271 127 L C 0.719 177.620 176.870 0.052 0.000 1.008 127 L CA -1.130 53.743 54.840 0.054 0.000 0.818 127 L CB 2.004 44.102 42.059 0.065 0.000 1.296 127 L HN -0.152 nan 8.230 nan 0.000 0.427 128 K N 1.211 121.644 120.400 0.055 0.000 2.218 128 K HA 0.352 4.675 4.320 0.006 0.000 0.276 128 K C -0.612 176.028 176.600 0.067 0.000 1.022 128 K CA -0.315 56.005 56.287 0.056 0.000 0.946 128 K CB 1.138 33.673 32.500 0.058 0.000 1.000 128 K HN 0.473 nan 8.250 nan 0.000 0.468 129 T N 3.788 118.379 114.554 0.062 0.000 2.770 129 T HA 0.434 4.787 4.350 0.006 0.000 0.283 129 T C -0.243 174.502 174.700 0.074 0.000 0.988 129 T CA -0.650 61.494 62.100 0.074 0.000 0.957 129 T CB 0.546 69.453 68.868 0.066 0.000 0.930 129 T HN 0.274 nan 8.240 nan 0.000 0.443 130 I N 3.467 124.094 120.570 0.095 0.000 2.498 130 I HA 0.425 4.599 4.170 0.006 0.000 0.290 130 I C -0.432 175.752 176.117 0.111 0.000 1.032 130 I CA -1.016 60.343 61.300 0.099 0.000 1.073 130 I CB 1.925 40.001 38.000 0.128 0.000 1.251 130 I HN 0.306 nan 8.210 nan 0.000 0.426 131 V N 6.496 126.465 119.914 0.091 0.000 2.334 131 V HA 0.285 4.408 4.120 0.006 0.000 0.281 131 V C -0.087 176.077 176.094 0.116 0.000 1.016 131 V CA -0.709 61.650 62.300 0.097 0.000 0.832 131 V CB 1.478 33.331 31.823 0.049 0.000 0.999 131 V HN 0.498 nan 8.190 nan 0.000 0.439 132 F N 5.910 125.857 119.950 -0.006 0.000 2.572 132 F HA 0.201 4.731 4.527 0.005 0.000 0.370 132 F C 1.465 177.271 175.800 0.011 0.000 1.103 132 F CA 0.797 58.759 58.000 -0.064 0.000 1.286 132 F CB 0.242 39.120 39.000 -0.203 0.000 1.105 132 F HN 0.732 nan 8.300 nan 0.000 0.583 133 N N 1.929 120.349 118.700 -0.467 0.000 2.936 133 N HA -0.221 4.522 4.740 0.006 0.000 0.236 133 N C 0.776 176.231 175.510 -0.093 0.000 0.930 133 N CA 1.660 54.600 53.050 -0.184 0.000 0.966 133 N CB -1.076 37.399 38.487 -0.019 0.000 1.090 133 N HN 0.724 nan 8.380 nan 0.000 0.592 134 T N -1.494 113.010 114.554 -0.082 0.000 3.085 134 T HA 0.151 4.505 4.350 0.006 0.000 0.241 134 T C 1.396 176.010 174.700 -0.142 0.000 0.988 134 T CA 0.716 62.750 62.100 -0.111 0.000 1.117 134 T CB 0.228 69.041 68.868 -0.092 0.000 0.978 134 T HN 0.119 nan 8.240 nan 0.000 0.454 135 N N 0.479 119.108 118.700 -0.118 0.000 2.193 135 N HA 0.016 4.759 4.740 0.006 0.000 0.210 135 N C 1.483 176.886 175.510 -0.178 0.000 1.215 135 N CA 0.122 53.100 53.050 -0.119 0.000 0.901 135 N CB 0.129 38.598 38.487 -0.030 0.000 1.060 135 N HN 0.542 nan 8.380 nan 0.000 0.508 136 H N 0.240 119.151 119.070 -0.265 0.000 2.495 136 H HA 0.055 4.614 4.556 0.005 0.000 0.287 136 H C 0.667 175.894 175.328 -0.168 0.000 1.033 136 H CA 0.758 56.654 56.048 -0.254 0.000 1.307 136 H CB -0.129 29.330 29.762 -0.505 0.000 1.401 136 H HN 0.314 nan 8.280 nan 0.000 0.555 137 Q N 0.957 120.326 119.800 -0.719 0.000 2.364 137 Q HA -0.115 4.228 4.340 0.006 0.000 0.209 137 Q C 1.424 177.386 176.000 -0.063 0.000 0.977 137 Q CA 1.041 56.675 55.803 -0.282 0.000 0.885 137 Q CB -0.104 28.439 28.738 -0.327 0.000 0.941 137 Q HN 0.660 nan 8.270 nan 0.000 0.464 138 E N 0.680 120.837 120.200 -0.072 0.000 2.268 138 E HA -0.022 4.331 4.350 0.006 0.000 0.195 138 E C 0.184 176.813 176.600 0.048 0.000 0.995 138 E CA 0.063 56.456 56.400 -0.011 0.000 0.836 138 E CB 0.120 29.807 29.700 -0.022 0.000 0.763 138 E HN 0.285 nan 8.360 nan 0.000 0.491 139 L N 0.930 122.221 121.223 0.113 0.000 2.452 139 L HA 0.021 4.364 4.340 0.006 0.000 0.267 139 L C 0.554 177.496 176.870 0.119 0.000 1.188 139 L CA 0.287 55.217 54.840 0.149 0.000 0.821 139 L CB 0.463 42.669 42.059 0.245 0.000 1.102 139 L HN 0.141 nan 8.230 nan 0.000 0.470 140 D N -1.569 118.869 120.400 0.064 0.000 2.412 140 D HA 0.168 4.812 4.640 0.006 0.000 0.326 140 D C 0.847 177.145 176.300 -0.003 0.000 1.209 140 D CA 0.435 54.449 54.000 0.023 0.000 0.876 140 D CB 0.738 41.550 40.800 0.020 0.000 1.344 140 D HN 0.652 nan 8.370 nan 0.000 0.503 141 G N 0.629 109.432 108.800 0.005 0.000 2.259 141 G HA2 -0.351 3.612 3.960 0.006 0.000 0.217 141 G HA3 -0.351 3.612 3.960 0.006 0.000 0.217 141 G C 1.384 176.286 174.900 0.004 0.000 1.001 141 G CA 0.722 45.818 45.100 -0.006 0.000 0.627 141 G HN 0.855 nan 8.290 nan 0.000 0.501 142 S N 0.374 116.080 115.700 0.010 0.000 2.465 142 S HA 0.102 4.576 4.470 0.006 0.000 0.241 142 S C 0.757 175.369 174.600 0.020 0.000 1.000 142 S CA 1.705 59.913 58.200 0.014 0.000 0.964 142 S CB -0.039 63.170 63.200 0.015 0.000 0.763 142 S HN 0.672 nan 8.310 nan 0.000 0.512 143 E N 0.329 120.545 120.200 0.025 0.000 2.343 143 E HA 0.486 4.839 4.350 0.006 0.000 0.269 143 E C 0.631 177.249 176.600 0.030 0.000 1.047 143 E CA -0.047 56.373 56.400 0.033 0.000 0.874 143 E CB 1.159 30.886 29.700 0.045 0.000 1.033 143 E HN 0.083 nan 8.360 nan 0.000 0.409 144 T N 0.479 115.055 114.554 0.036 0.000 3.058 144 T HA 0.195 4.549 4.350 0.006 0.000 0.247 144 T C -0.329 174.396 174.700 0.043 0.000 0.987 144 T CA 0.084 62.205 62.100 0.035 0.000 1.062 144 T CB 0.635 69.526 68.868 0.038 0.000 1.048 144 T HN 0.206 nan 8.240 nan 0.000 0.468 145 V N 2.181 122.127 119.914 0.053 0.000 2.638 145 V HA 0.717 4.840 4.120 0.006 0.000 0.306 145 V C -0.951 175.182 176.094 0.065 0.000 1.052 145 V CA -0.848 61.490 62.300 0.063 0.000 0.885 145 V CB 1.984 33.857 31.823 0.082 0.000 0.999 145 V HN 0.045 nan 8.190 nan 0.000 0.424 146 V N 2.380 122.335 119.914 0.068 0.000 2.876 146 V HA 0.690 4.814 4.120 0.006 0.000 0.312 146 V C -0.159 175.988 176.094 0.088 0.000 1.085 146 V CA -0.531 61.814 62.300 0.076 0.000 0.945 146 V CB 2.403 34.272 31.823 0.077 0.000 1.017 146 V HN 0.898 nan 8.190 nan 0.000 0.428 147 S N 1.593 117.352 115.700 0.097 0.000 2.475 147 S HA 0.600 5.073 4.470 0.006 0.000 0.298 147 S C 0.838 175.515 174.600 0.129 0.000 1.119 147 S CA 0.170 58.440 58.200 0.117 0.000 1.085 147 S CB 1.524 64.792 63.200 0.113 0.000 1.028 147 S HN 1.150 nan 8.310 nan 0.000 0.489 148 G N 2.443 111.340 108.800 0.162 0.000 3.314 148 G HA2 0.514 4.477 3.960 0.006 0.000 0.238 148 G HA3 0.514 4.477 3.960 0.006 0.000 0.238 148 G C 0.816 175.873 174.900 0.262 0.000 1.184 148 G CA 0.358 45.556 45.100 0.164 0.000 0.806 148 G HN 1.597 nan 8.290 nan 0.000 0.536 149 A N -0.330 122.627 122.820 0.228 0.000 6.082 149 A HA 0.067 4.390 4.320 0.006 0.000 0.269 149 A C 0.903 178.651 177.584 0.273 0.000 2.078 149 A CA 0.999 53.168 52.037 0.219 0.000 0.711 149 A CB -1.581 17.523 19.000 0.173 0.000 1.114 149 A HN 2.001 nan 8.150 nan 0.000 0.371 150 S N -1.768 114.028 115.700 0.160 0.000 2.715 150 S HA 0.726 5.200 4.470 0.006 0.000 0.307 150 S C 1.126 175.701 174.600 -0.042 0.000 1.119 150 S CA 0.600 58.754 58.200 -0.077 0.000 0.937 150 S CB 1.534 64.714 63.200 -0.033 0.000 1.150 150 S HN 2.387 nan 8.310 nan 0.000 0.521 151 S N 0.428 116.018 115.700 -0.183 0.000 2.368 151 S HA -0.109 4.364 4.470 0.006 0.000 0.224 151 S C 1.616 176.250 174.600 0.058 0.000 1.029 151 S CA 1.594 59.865 58.200 0.119 0.000 0.988 151 S CB -1.576 61.760 63.200 0.228 0.000 0.838 151 S HN 0.771 nan 8.310 nan 0.000 0.462 152 T N 2.139 116.721 114.554 0.046 0.000 2.821 152 T HA -0.031 4.322 4.350 0.006 0.000 0.267 152 T C 1.955 176.551 174.700 -0.174 0.000 1.046 152 T CA 1.780 63.783 62.100 -0.161 0.000 1.139 152 T CB -0.868 68.057 68.868 0.095 0.000 0.871 152 T HN 0.579 nan 8.240 nan 0.000 0.454 153 T N 2.426 116.954 114.554 -0.042 0.000 2.821 153 T HA -0.064 4.289 4.350 0.006 0.000 0.267 153 T C 1.949 176.638 174.700 -0.020 0.000 1.046 153 T CA 0.780 62.871 62.100 -0.016 0.000 1.139 153 T CB -0.276 68.613 68.868 0.035 0.000 0.871 153 T HN 0.405 nan 8.240 nan 0.000 0.454 154 N N 1.242 119.957 118.700 0.025 0.000 2.244 154 N HA -0.086 4.657 4.740 0.006 0.000 0.183 154 N C 2.245 177.731 175.510 -0.039 0.000 1.016 154 N CA 1.486 54.563 53.050 0.046 0.000 0.866 154 N CB -0.125 38.466 38.487 0.174 0.000 0.980 154 N HN 0.516 nan 8.380 nan 0.000 0.430 155 S N 0.713 116.282 115.700 -0.217 0.000 2.406 155 S HA -0.055 4.418 4.470 0.006 0.000 0.228 155 S C 1.966 176.477 174.600 -0.149 0.000 1.020 155 S CA 0.376 58.411 58.200 -0.276 0.000 0.965 155 S CB -0.249 62.416 63.200 -0.892 0.000 0.798 155 S HN 0.197 nan 8.310 nan 0.000 0.488 156 L N 1.625 122.753 121.223 -0.159 0.000 2.127 156 L HA 0.444 4.787 4.340 0.006 0.000 0.203 156 L C 2.652 179.469 176.870 -0.088 0.000 1.080 156 L CA 1.362 56.147 54.840 -0.091 0.000 0.768 156 L CB -1.083 40.932 42.059 -0.074 0.000 0.924 156 L HN 0.296 nan 8.230 nan 0.000 0.444 157 A N 1.024 123.787 122.820 -0.095 0.000 1.892 157 A HA -0.109 4.214 4.320 0.006 0.000 0.218 157 A C -0.135 177.337 177.584 -0.185 0.000 1.188 157 A CA 2.101 54.077 52.037 -0.102 0.000 0.631 157 A CB -2.180 16.777 19.000 -0.071 0.000 0.822 157 A HN 0.512 nan 8.150 nan 0.000 0.447 158 P HA -0.006 nan 4.420 nan 0.000 0.225 158 P C 1.570 178.518 177.300 -0.587 0.000 1.156 158 P CA 0.924 63.690 63.100 -0.557 0.000 0.787 158 P CB -0.117 30.988 31.700 -0.992 0.000 0.802 159 V N 1.473 121.162 119.914 -0.375 0.000 2.237 159 V HA -0.228 3.895 4.120 0.006 0.000 0.245 159 V C 2.838 178.915 176.094 -0.028 0.000 1.046 159 V CA 2.441 64.704 62.300 -0.062 0.000 1.007 159 V CB -1.737 30.173 31.823 0.146 0.000 0.638 159 V HN 0.092 nan 8.190 nan 0.000 0.445 160 A N -0.197 122.600 122.820 -0.039 0.000 1.978 160 A HA -0.314 4.009 4.320 0.006 0.000 0.220 160 A C 2.258 179.823 177.584 -0.031 0.000 1.170 160 A CA 2.423 54.450 52.037 -0.017 0.000 0.636 160 A CB -0.533 18.454 19.000 -0.021 0.000 0.810 160 A HN 0.564 nan 8.150 nan 0.000 0.448 161 K N -0.434 119.917 120.400 -0.080 0.000 2.026 161 K HA -0.094 4.229 4.320 0.006 0.000 0.208 161 K C 1.735 178.300 176.600 -0.057 0.000 1.048 161 K CA 1.779 58.017 56.287 -0.080 0.000 0.929 161 K CB -0.358 32.069 32.500 -0.122 0.000 0.713 161 K HN 0.186 nan 8.250 nan 0.000 0.439 162 V N 1.407 121.287 119.914 -0.056 0.000 2.307 162 V HA -0.243 3.880 4.120 0.006 0.000 0.245 162 V C 2.293 178.418 176.094 0.052 0.000 1.045 162 V CA 1.730 64.020 62.300 -0.016 0.000 1.024 162 V CB -0.440 31.390 31.823 0.010 0.000 0.651 162 V HN 0.316 nan 8.190 nan 0.000 0.449 163 L N 0.335 121.624 121.223 0.110 0.000 1.990 163 L HA -0.260 4.084 4.340 0.006 0.000 0.213 163 L C 2.482 179.456 176.870 0.173 0.000 1.072 163 L CA 2.361 57.334 54.840 0.221 0.000 0.755 163 L CB -0.818 41.331 42.059 0.150 0.000 0.889 163 L HN 0.429 nan 8.230 nan 0.000 0.432 164 N N -0.168 118.574 118.700 0.069 0.000 2.106 164 N HA -0.190 4.554 4.740 0.006 0.000 0.188 164 N C 1.488 176.997 175.510 -0.001 0.000 1.029 164 N CA 1.545 54.618 53.050 0.039 0.000 0.848 164 N CB -0.060 38.433 38.487 0.010 0.000 1.007 164 N HN 0.191 nan 8.380 nan 0.000 0.423 165 D N -0.015 120.362 120.400 -0.039 0.000 2.104 165 D HA -0.119 4.524 4.640 0.006 0.000 0.194 165 D C 0.933 177.142 176.300 -0.152 0.000 0.994 165 D CA 1.239 55.188 54.000 -0.084 0.000 0.830 165 D CB -0.391 40.354 40.800 -0.092 0.000 0.959 165 D HN 0.398 nan 8.370 nan 0.000 0.452 166 D N -1.793 118.451 120.400 -0.259 0.000 2.346 166 D HA 0.060 4.703 4.640 0.006 0.000 0.206 166 D C 0.892 176.727 176.300 -0.775 0.000 1.001 166 D CA 0.344 53.986 54.000 -0.598 0.000 0.871 166 D CB 0.202 40.442 40.800 -0.933 0.000 0.943 166 D HN 0.190 nan 8.370 nan 0.000 0.518 167 F N -0.700 119.242 119.950 -0.013 0.000 2.876 167 F HA 0.336 4.866 4.527 0.006 0.000 0.344 167 F C 0.908 176.704 175.800 -0.007 0.000 1.029 167 F CA 0.032 58.028 58.000 -0.007 0.000 1.154 167 F CB 0.651 39.649 39.000 -0.002 0.000 1.040 167 F HN -0.139 nan 8.300 nan 0.000 0.576 168 G N 2.587 111.458 108.800 0.119 0.000 3.273 168 G HA2 -0.191 3.772 3.960 0.006 0.000 0.325 168 G HA3 -0.191 3.772 3.960 0.006 0.000 0.325 168 G C -0.768 174.183 174.900 0.086 0.000 0.960 168 G CA -0.676 44.469 45.100 0.074 0.000 0.808 168 G HN 0.205 nan 8.290 nan 0.000 0.387 169 L N 3.932 125.192 121.223 0.063 0.000 2.433 169 L HA 0.446 4.789 4.340 0.006 0.000 0.275 169 L C 1.408 178.297 176.870 0.032 0.000 1.128 169 L CA 0.347 55.215 54.840 0.048 0.000 0.875 169 L CB 1.224 43.304 42.059 0.035 0.000 1.171 169 L HN 0.412 nan 8.230 nan 0.000 0.463 170 V N 4.135 124.066 119.914 0.029 0.000 2.283 170 V HA 0.100 4.223 4.120 0.006 0.000 0.239 170 V C 0.593 176.695 176.094 0.014 0.000 1.035 170 V CA 1.346 63.657 62.300 0.019 0.000 1.018 170 V CB -0.474 31.359 31.823 0.017 0.000 0.658 170 V HN 0.957 nan 8.190 nan 0.000 0.459 171 E N -1.319 118.888 120.200 0.012 0.000 2.416 171 E HA 0.581 4.935 4.350 0.006 0.000 0.280 171 E C -0.744 175.861 176.600 0.008 0.000 1.055 171 E CA -0.438 55.967 56.400 0.009 0.000 0.825 171 E CB 1.775 31.479 29.700 0.006 0.000 1.312 171 E HN 0.269 nan 8.360 nan 0.000 0.452 172 G N 0.753 109.557 108.800 0.007 0.000 2.673 172 G HA2 0.547 4.510 3.960 0.006 0.000 0.292 172 G HA3 0.547 4.510 3.960 0.006 0.000 0.292 172 G C -1.598 173.305 174.900 0.004 0.000 1.450 172 G CA -0.893 44.211 45.100 0.006 0.000 0.837 172 G HN 0.373 nan 8.290 nan 0.000 0.505 173 L N 1.083 122.307 121.223 0.003 0.000 2.342 173 L HA 0.756 5.099 4.340 0.006 0.000 0.271 173 L C 0.015 176.886 176.870 0.003 0.000 1.008 173 L CA -0.897 53.945 54.840 0.003 0.000 0.818 173 L CB 2.427 44.487 42.059 0.001 0.000 1.296 173 L HN 0.594 nan 8.230 nan 0.000 0.427 174 M N 1.539 121.142 119.600 0.005 0.000 2.465 174 M HA 0.560 5.043 4.480 0.006 0.000 0.316 174 M C -1.535 174.771 176.300 0.010 0.000 1.121 174 M CA -0.075 55.230 55.300 0.007 0.000 0.934 174 M CB 2.275 34.881 32.600 0.010 0.000 1.692 174 M HN 0.519 nan 8.290 nan 0.000 0.444 175 T N 2.364 116.924 114.554 0.009 0.000 2.841 175 T HA 0.318 4.671 4.350 0.006 0.000 0.285 175 T C -0.736 173.984 174.700 0.034 0.000 0.991 175 T CA -0.368 61.744 62.100 0.019 0.000 0.966 175 T CB 1.516 70.388 68.868 0.007 0.000 0.962 175 T HN 0.715 nan 8.240 nan 0.000 0.438 176 T N 3.619 118.219 114.554 0.076 0.000 2.728 176 T HA 0.474 4.827 4.350 0.006 0.000 0.296 176 T C 0.029 174.800 174.700 0.119 0.000 0.940 176 T CA -0.621 61.558 62.100 0.132 0.000 1.013 176 T CB -0.394 68.632 68.868 0.262 0.000 0.912 176 T HN 0.369 nan 8.240 nan 0.000 0.484 177 I N 7.059 127.666 120.570 0.061 0.000 2.329 177 I HA 0.246 4.420 4.170 0.006 0.000 0.295 177 I C 0.623 176.777 176.117 0.062 0.000 1.109 177 I CA -0.163 61.168 61.300 0.051 0.000 1.297 177 I CB -0.076 37.923 38.000 -0.001 0.000 1.433 177 I HN 0.540 nan 8.210 nan 0.000 0.509 178 H N 5.818 124.888 119.070 0.001 0.000 2.495 178 H HA 0.664 5.223 4.556 0.006 0.000 0.348 178 H C -0.445 174.871 175.328 -0.019 0.000 1.113 178 H CA -0.934 55.095 56.048 -0.032 0.000 1.195 178 H CB 1.863 31.638 29.762 0.023 0.000 1.521 178 H HN 0.618 nan 8.280 nan 0.000 0.509 179 A N 4.377 127.235 122.820 0.063 0.000 2.507 179 A HA 0.142 4.466 4.320 0.006 0.000 0.235 179 A C -0.448 177.256 177.584 0.201 0.000 1.070 179 A CA -0.125 51.937 52.037 0.042 0.000 0.768 179 A CB -0.503 18.407 19.000 -0.150 0.000 1.011 179 A HN 0.675 nan 8.150 nan 0.000 0.502 180 Y N 0.627 121.000 120.300 0.122 0.000 2.379 180 Y HA 0.542 5.095 4.550 0.005 0.000 0.337 180 Y C 0.663 176.619 175.900 0.093 0.000 1.238 180 Y CA -0.315 57.838 58.100 0.089 0.000 1.405 180 Y CB 0.126 38.618 38.460 0.053 0.000 1.310 180 Y HN 0.764 nan 8.280 nan 0.000 0.569 181 T N -1.469 113.241 114.554 0.260 0.000 2.910 181 T HA 0.527 4.880 4.350 0.006 0.000 0.287 181 T C 1.046 175.871 174.700 0.208 0.000 1.050 181 T CA -0.551 61.652 62.100 0.171 0.000 1.011 181 T CB 1.255 70.190 68.868 0.112 0.000 1.195 181 T HN 0.908 nan 8.240 nan 0.000 0.540 182 G N 0.298 109.188 108.800 0.150 0.000 2.471 182 G HA2 -0.093 3.870 3.960 0.006 0.000 0.219 182 G HA3 -0.093 3.870 3.960 0.006 0.000 0.219 182 G C 0.996 175.974 174.900 0.131 0.000 1.125 182 G CA 0.830 46.013 45.100 0.139 0.000 0.775 182 G HN 0.943 nan 8.290 nan 0.000 0.548 183 D N 0.000 120.483 120.400 0.139 0.000 2.349 183 D HA -0.017 4.627 4.640 0.006 0.000 0.224 183 D C 0.742 177.171 176.300 0.215 0.000 1.029 183 D CA 0.101 54.196 54.000 0.159 0.000 0.879 183 D CB 0.011 40.913 40.800 0.170 0.000 0.906 183 D HN 0.332 nan 8.370 nan 0.000 0.528 184 Q N 0.413 120.317 119.800 0.174 0.000 2.227 184 Q HA 0.281 4.624 4.340 0.006 0.000 0.245 184 Q C -0.236 175.834 176.000 0.117 0.000 0.926 184 Q CA -0.773 55.122 55.803 0.153 0.000 0.895 184 Q CB 1.015 29.814 28.738 0.101 0.000 1.230 184 Q HN -0.022 nan 8.270 nan 0.000 0.450 185 N N 0.217 118.979 118.700 0.102 0.000 2.513 185 N HA 0.102 4.845 4.740 0.006 0.000 0.274 185 N C 0.453 175.960 175.510 -0.005 0.000 1.189 185 N CA 0.028 53.112 53.050 0.056 0.000 0.975 185 N CB 1.174 39.701 38.487 0.067 0.000 1.157 185 N HN 0.521 nan 8.380 nan 0.000 0.465 186 T N 0.330 114.877 114.554 -0.010 0.000 2.737 186 T HA -0.040 4.313 4.350 0.006 0.000 0.265 186 T C 0.589 175.261 174.700 -0.048 0.000 1.038 186 T CA 1.191 63.265 62.100 -0.043 0.000 1.144 186 T CB 0.098 68.957 68.868 -0.015 0.000 0.866 186 T HN 0.383 nan 8.240 nan 0.000 0.434 187 Q N 1.070 120.857 119.800 -0.022 0.000 2.399 187 Q HA 0.321 4.664 4.340 0.006 0.000 0.276 187 Q C -1.219 174.777 176.000 -0.007 0.000 1.098 187 Q CA -0.709 55.082 55.803 -0.019 0.000 0.827 187 Q CB 1.260 29.991 28.738 -0.012 0.000 1.386 187 Q HN 0.196 nan 8.270 nan 0.000 0.443 188 D N 1.234 121.629 120.400 -0.008 0.000 2.531 188 D HA 0.327 4.970 4.640 0.006 0.000 0.239 188 D C -0.619 175.687 176.300 0.011 0.000 1.144 188 D CA 0.779 54.780 54.000 0.002 0.000 0.869 188 D CB 0.398 41.197 40.800 -0.002 0.000 1.160 188 D HN 0.571 nan 8.370 nan 0.000 0.484 189 A N 3.456 126.291 122.820 0.025 0.000 2.599 189 A HA 0.530 4.854 4.320 0.006 0.000 0.294 189 A C -2.840 174.771 177.584 0.046 0.000 1.055 189 A CA -1.344 50.710 52.037 0.028 0.000 0.683 189 A CB 0.915 19.928 19.000 0.022 0.000 1.278 189 A HN 0.258 nan 8.150 nan 0.000 0.412 190 P HA 0.025 nan 4.420 nan 0.000 0.263 190 P C -0.754 176.588 177.300 0.070 0.000 1.175 190 P CA 0.644 63.773 63.100 0.048 0.000 0.761 190 P CB 0.108 31.821 31.700 0.023 0.000 0.794 191 H N 3.762 122.834 119.070 0.002 0.000 2.467 191 H HA 0.152 4.711 4.556 0.006 0.000 0.326 191 H C 1.155 176.485 175.328 0.004 0.000 1.094 191 H CA -0.631 55.420 56.048 0.005 0.000 1.253 191 H CB 1.242 31.006 29.762 0.003 0.000 1.439 191 H HN 0.291 nan 8.280 nan 0.000 0.479 192 R N 3.244 123.549 120.500 -0.324 0.000 2.117 192 R HA -0.156 4.188 4.340 0.006 0.000 0.243 192 R C 1.413 177.690 176.300 -0.038 0.000 1.143 192 R CA 1.443 57.449 56.100 -0.156 0.000 0.968 192 R CB -0.199 30.002 30.300 -0.165 0.000 0.863 192 R HN 0.309 nan 8.270 nan 0.000 0.444 193 K N -0.244 120.206 120.400 0.083 0.000 2.487 193 K HA 0.168 4.491 4.320 0.006 0.000 0.192 193 K C 0.801 177.504 176.600 0.171 0.000 1.027 193 K CA 0.786 57.188 56.287 0.191 0.000 1.054 193 K CB 0.264 32.929 32.500 0.275 0.000 0.824 193 K HN 0.496 nan 8.250 nan 0.000 0.510 194 G N 1.138 110.049 108.800 0.184 0.000 2.148 194 G HA2 -0.275 3.688 3.960 0.006 0.000 0.254 194 G HA3 -0.275 3.688 3.960 0.006 0.000 0.254 194 G C -0.438 174.488 174.900 0.042 0.000 0.981 194 G CA 0.318 45.471 45.100 0.088 0.000 0.670 194 G HN 0.414 nan 8.290 nan 0.000 0.528 195 D N 0.288 120.691 120.400 0.006 0.000 2.313 195 D HA 0.359 5.002 4.640 0.006 0.000 0.239 195 D C 1.340 177.559 176.300 -0.135 0.000 1.142 195 D CA -0.418 53.508 54.000 -0.123 0.000 0.847 195 D CB 0.591 41.236 40.800 -0.259 0.000 1.082 195 D HN 0.295 nan 8.370 nan 0.000 0.480 196 K N 2.576 122.933 120.400 -0.072 0.000 2.432 196 K HA 0.035 4.359 4.320 0.006 0.000 0.196 196 K C 1.658 178.225 176.600 -0.056 0.000 1.038 196 K CA 0.441 56.702 56.287 -0.043 0.000 0.986 196 K CB 0.686 33.172 32.500 -0.024 0.000 0.782 196 K HN 0.302 nan 8.250 nan 0.000 0.485 197 R N 0.142 120.590 120.500 -0.088 0.000 2.105 197 R HA 0.116 4.460 4.340 0.006 0.000 0.214 197 R C 1.939 178.172 176.300 -0.111 0.000 1.091 197 R CA 0.514 56.565 56.100 -0.081 0.000 1.007 197 R CB 0.102 30.362 30.300 -0.068 0.000 0.912 197 R HN -0.010 nan 8.270 nan 0.000 0.450 198 R N 0.460 120.826 120.500 -0.224 0.000 2.328 198 R HA 0.041 4.384 4.340 0.006 0.000 0.207 198 R C 1.709 177.945 176.300 -0.106 0.000 1.056 198 R CA 0.778 56.718 56.100 -0.267 0.000 1.016 198 R CB 0.028 29.971 30.300 -0.596 0.000 0.872 198 R HN 0.172 nan 8.270 nan 0.000 0.471 199 A N 0.922 123.701 122.820 -0.069 0.000 2.167 199 A HA 0.004 4.327 4.320 0.006 0.000 0.214 199 A C 0.656 178.264 177.584 0.040 0.000 1.151 199 A CA 0.467 52.548 52.037 0.072 0.000 0.735 199 A CB 0.106 19.144 19.000 0.064 0.000 0.802 199 A HN -0.002 nan 8.150 nan 0.000 0.467 200 R N -0.227 120.274 120.500 0.000 0.000 2.500 200 R HA 0.514 4.857 4.340 0.006 0.000 0.277 200 R C 0.227 176.512 176.300 -0.026 0.000 1.026 200 R CA -0.002 56.090 56.100 -0.013 0.000 1.058 200 R CB 0.173 30.460 30.300 -0.023 0.000 1.078 200 R HN 0.203 nan 8.270 nan 0.000 0.509 201 A N 1.847 124.644 122.820 -0.038 0.000 2.558 201 A HA 0.104 4.427 4.320 0.006 0.000 0.262 201 A C 1.436 178.951 177.584 -0.115 0.000 1.049 201 A CA 0.847 52.841 52.037 -0.072 0.000 0.804 201 A CB -0.228 18.733 19.000 -0.065 0.000 0.957 201 A HN 0.855 nan 8.150 nan 0.000 0.520 202 A N 3.324 126.033 122.820 -0.185 0.000 1.902 202 A HA 0.150 4.473 4.320 0.006 0.000 0.217 202 A C 2.102 179.429 177.584 -0.427 0.000 1.181 202 A CA 1.972 53.832 52.037 -0.294 0.000 0.623 202 A CB -0.475 18.278 19.000 -0.412 0.000 0.818 202 A HN 1.833 nan 8.150 nan 0.000 0.443 203 A N -1.242 121.275 122.820 -0.505 0.000 2.307 203 A HA 0.293 4.616 4.320 0.006 0.000 0.218 203 A C 1.016 178.517 177.584 -0.138 0.000 1.228 203 A CA 0.375 52.161 52.037 -0.419 0.000 0.857 203 A CB 0.051 18.817 19.000 -0.389 0.000 0.897 203 A HN 0.326 nan 8.150 nan 0.000 0.495 204 E N -0.253 119.881 120.200 -0.109 0.000 2.630 204 E HA 0.172 4.526 4.350 0.006 0.000 0.218 204 E C -0.965 175.617 176.600 -0.030 0.000 0.977 204 E CA 0.022 56.391 56.400 -0.051 0.000 1.038 204 E CB 0.132 29.802 29.700 -0.050 0.000 1.051 204 E HN 0.677 nan 8.360 nan 0.000 0.487 205 N N -0.040 118.644 118.700 -0.027 0.000 2.396 205 N HA 0.403 5.146 4.740 0.006 0.000 0.275 205 N C -0.972 174.545 175.510 0.011 0.000 1.218 205 N CA -0.588 52.457 53.050 -0.009 0.000 0.812 205 N CB 2.255 40.731 38.487 -0.019 0.000 1.592 205 N HN -0.147 nan 8.380 nan 0.000 0.480 206 I N 2.044 122.623 120.570 0.015 0.000 2.396 206 I HA 0.274 4.448 4.170 0.006 0.000 0.289 206 I C -0.512 175.612 176.117 0.013 0.000 1.056 206 I CA 0.081 61.395 61.300 0.023 0.000 1.365 206 I CB 0.237 38.249 38.000 0.020 0.000 1.407 206 I HN 0.316 nan 8.210 nan 0.000 0.509 207 I N 8.932 129.512 120.570 0.016 0.000 2.420 207 I HA 0.309 4.483 4.170 0.006 0.000 0.282 207 I C -2.372 173.744 176.117 -0.002 0.000 1.019 207 I CA -2.106 59.195 61.300 0.001 0.000 1.130 207 I CB 1.521 39.518 38.000 -0.006 0.000 1.262 207 I HN 0.237 nan 8.210 nan 0.000 0.454 208 P HA 0.068 nan 4.420 nan 0.000 0.265 208 P C -0.834 176.452 177.300 -0.024 0.000 1.193 208 P CA 0.186 63.280 63.100 -0.010 0.000 0.765 208 P CB 0.467 32.161 31.700 -0.011 0.000 0.823 209 N N 0.242 118.928 118.700 -0.024 0.000 2.484 209 N HA 0.203 4.946 4.740 0.006 0.000 0.269 209 N C -0.888 174.603 175.510 -0.032 0.000 1.237 209 N CA -0.453 52.573 53.050 -0.040 0.000 0.838 209 N CB 1.745 40.196 38.487 -0.059 0.000 1.593 209 N HN 0.361 nan 8.380 nan 0.000 0.485 210 S N 0.489 116.168 115.700 -0.035 0.000 2.579 210 S HA 0.321 4.794 4.470 0.006 0.000 0.275 210 S C 0.023 174.611 174.600 -0.021 0.000 1.345 210 S CA 0.078 58.265 58.200 -0.023 0.000 1.031 210 S CB 1.460 64.647 63.200 -0.022 0.000 0.892 210 S HN 0.499 nan 8.310 nan 0.000 0.529 211 T N 0.703 115.253 114.554 -0.007 0.000 2.923 211 T HA 0.602 4.955 4.350 0.006 0.000 0.311 211 T C 0.891 175.596 174.700 0.008 0.000 1.183 211 T CA -0.108 61.992 62.100 0.001 0.000 1.020 211 T CB 1.133 70.010 68.868 0.016 0.000 1.165 211 T HN 0.849 nan 8.240 nan 0.000 0.482 212 G N 1.330 110.137 108.800 0.011 0.000 2.683 212 G HA2 0.318 4.281 3.960 0.006 0.000 0.213 212 G HA3 0.318 4.281 3.960 0.006 0.000 0.213 212 G C 1.672 176.582 174.900 0.016 0.000 1.142 212 G CA 0.849 45.957 45.100 0.013 0.000 0.793 212 G HN 0.989 nan 8.290 nan 0.000 0.534 213 A N 1.628 124.459 122.820 0.019 0.000 1.881 213 A HA -0.023 4.300 4.320 0.006 0.000 0.219 213 A C 2.763 180.353 177.584 0.010 0.000 1.215 213 A CA 2.879 54.926 52.037 0.017 0.000 0.648 213 A CB -0.968 18.044 19.000 0.021 0.000 0.832 213 A HN 0.867 nan 8.150 nan 0.000 0.455 214 A N -1.302 121.524 122.820 0.009 0.000 1.970 214 A HA -0.015 4.308 4.320 0.006 0.000 0.216 214 A C 2.098 179.685 177.584 0.006 0.000 1.170 214 A CA 1.735 53.775 52.037 0.005 0.000 0.645 214 A CB -0.356 18.648 19.000 0.006 0.000 0.816 214 A HN 0.568 nan 8.150 nan 0.000 0.447 215 K N -0.252 120.153 120.400 0.008 0.000 2.211 215 K HA 0.006 4.330 4.320 0.006 0.000 0.203 215 K C 1.355 177.960 176.600 0.009 0.000 1.050 215 K CA 1.094 57.386 56.287 0.007 0.000 0.945 215 K CB -0.173 32.331 32.500 0.007 0.000 0.732 215 K HN 0.371 nan 8.250 nan 0.000 0.451 216 A N 0.332 123.159 122.820 0.011 0.000 2.460 216 A HA 0.145 4.469 4.320 0.006 0.000 0.258 216 A C 1.302 178.894 177.584 0.013 0.000 1.300 216 A CA -0.247 51.799 52.037 0.014 0.000 0.913 216 A CB -0.098 18.913 19.000 0.020 0.000 1.031 216 A HN 0.310 nan 8.150 nan 0.000 0.512 217 I N 0.111 120.686 120.570 0.007 0.000 2.676 217 I HA -0.033 4.140 4.170 0.006 0.000 0.259 217 I C 2.192 178.309 176.117 0.000 0.000 1.194 217 I CA 1.200 62.501 61.300 0.002 0.000 1.473 217 I CB -0.316 37.681 38.000 -0.004 0.000 1.096 217 I HN 0.277 nan 8.210 nan 0.000 0.443 218 G N 0.569 109.370 108.800 0.002 0.000 2.475 218 G HA2 -0.271 3.693 3.960 0.006 0.000 0.220 218 G HA3 -0.271 3.693 3.960 0.006 0.000 0.220 218 G C 1.745 176.647 174.900 0.004 0.000 1.125 218 G CA 0.621 45.722 45.100 0.002 0.000 0.755 218 G HN 0.250 nan 8.290 nan 0.000 0.565 219 K N 0.197 120.604 120.400 0.010 0.000 2.103 219 K HA -0.062 4.261 4.320 0.006 0.000 0.207 219 K C 2.568 179.176 176.600 0.013 0.000 1.048 219 K CA 1.463 57.760 56.287 0.016 0.000 0.930 219 K CB -0.778 31.738 32.500 0.026 0.000 0.716 219 K HN 0.477 nan 8.250 nan 0.000 0.444 220 V N -0.627 119.292 119.914 0.008 0.000 3.431 220 V HA 0.245 4.369 4.120 0.006 0.000 0.253 220 V C 0.733 176.817 176.094 -0.018 0.000 1.184 220 V CA 0.054 62.354 62.300 0.000 0.000 1.104 220 V CB 0.141 31.969 31.823 0.008 0.000 0.799 220 V HN 0.171 nan 8.190 nan 0.000 0.462 221 I N 0.045 120.605 120.570 -0.017 0.000 2.563 221 I HA 0.564 4.738 4.170 0.006 0.000 0.276 221 I C -2.065 174.042 176.117 -0.017 0.000 1.074 221 I CA -2.020 59.264 61.300 -0.025 0.000 1.124 221 I CB 1.996 39.974 38.000 -0.037 0.000 1.225 221 I HN -0.065 nan 8.210 nan 0.000 0.482 222 P HA -0.183 nan 4.420 nan 0.000 0.217 222 P C 0.814 178.107 177.300 -0.011 0.000 1.151 222 P CA 1.515 64.609 63.100 -0.010 0.000 0.849 222 P CB 0.205 31.898 31.700 -0.011 0.000 0.787 223 E N -0.572 119.619 120.200 -0.015 0.000 2.333 223 E HA -0.116 4.238 4.350 0.006 0.000 0.198 223 E C 1.583 178.178 176.600 -0.008 0.000 1.007 223 E CA 0.858 57.250 56.400 -0.013 0.000 0.845 223 E CB -0.805 28.884 29.700 -0.018 0.000 0.766 223 E HN 0.492 nan 8.360 nan 0.000 0.507 224 I N -2.466 118.099 120.570 -0.008 0.000 3.947 224 I HA 0.267 4.440 4.170 0.006 0.000 0.327 224 I C -0.019 176.097 176.117 -0.001 0.000 1.519 224 I CA -0.746 60.552 61.300 -0.003 0.000 1.122 224 I CB 0.302 38.300 38.000 -0.003 0.000 1.146 224 I HN -0.275 nan 8.210 nan 0.000 0.442 225 D N 2.615 123.014 120.400 -0.002 0.000 2.583 225 D HA 0.162 4.805 4.640 0.006 0.000 0.232 225 D C 1.611 177.912 176.300 0.002 0.000 1.128 225 D CA 2.082 56.082 54.000 0.001 0.000 0.859 225 D CB 0.711 41.511 40.800 0.001 0.000 1.169 225 D HN 0.588 nan 8.370 nan 0.000 0.481 226 G N 3.572 112.373 108.800 0.003 0.000 2.166 226 G HA2 -0.379 3.584 3.960 0.006 0.000 0.260 226 G HA3 -0.379 3.584 3.960 0.006 0.000 0.260 226 G C 1.031 175.933 174.900 0.004 0.000 0.986 226 G CA 0.824 45.926 45.100 0.004 0.000 0.683 226 G HN 0.612 nan 8.290 nan 0.000 0.527 227 K N -0.976 119.426 120.400 0.004 0.000 2.361 227 K HA 0.442 4.766 4.320 0.006 0.000 0.194 227 K C 0.817 177.420 176.600 0.005 0.000 1.032 227 K CA 0.228 56.518 56.287 0.005 0.000 1.048 227 K CB 0.386 32.890 32.500 0.006 0.000 0.842 227 K HN 0.394 nan 8.250 nan 0.000 0.526 228 L N 0.548 121.774 121.223 0.005 0.000 2.381 228 L HA 0.428 4.771 4.340 0.006 0.000 0.268 228 L C -0.850 176.023 176.870 0.005 0.000 0.997 228 L CA -0.873 53.970 54.840 0.005 0.000 0.818 228 L CB 1.852 43.913 42.059 0.004 0.000 1.310 228 L HN -0.076 nan 8.230 nan 0.000 0.416 229 D N -0.015 120.388 120.400 0.005 0.000 2.664 229 D HA 0.829 5.473 4.640 0.006 0.000 0.292 229 D C -0.776 175.528 176.300 0.006 0.000 1.214 229 D CA 0.117 54.120 54.000 0.005 0.000 0.932 229 D CB 2.937 43.740 40.800 0.004 0.000 1.420 229 D HN 0.709 nan 8.370 nan 0.000 0.471 230 G N -1.503 107.302 108.800 0.007 0.000 2.324 230 G HA2 0.545 4.508 3.960 0.006 0.000 0.293 230 G HA3 0.545 4.508 3.960 0.006 0.000 0.293 230 G C -0.964 173.942 174.900 0.011 0.000 1.297 230 G CA 0.027 45.132 45.100 0.009 0.000 0.853 230 G HN 0.665 nan 8.290 nan 0.000 0.535 231 G N -1.565 107.244 108.800 0.014 0.000 3.022 231 G HA2 0.979 4.943 3.960 0.006 0.000 0.284 231 G HA3 0.979 4.943 3.960 0.006 0.000 0.284 231 G C -0.642 174.275 174.900 0.028 0.000 1.375 231 G CA 0.456 45.564 45.100 0.014 0.000 0.902 231 G HN 1.881 nan 8.290 nan 0.000 0.538 232 A N -0.696 122.137 122.820 0.022 0.000 2.354 232 A HA 0.807 5.130 4.320 0.006 0.000 0.321 232 A C -0.820 176.782 177.584 0.029 0.000 1.125 232 A CA -0.589 51.471 52.037 0.039 0.000 0.799 232 A CB 1.733 20.745 19.000 0.019 0.000 1.293 232 A HN 0.396 nan 8.150 nan 0.000 0.452 233 Q N 1.559 121.389 119.800 0.051 0.000 2.327 233 Q HA 0.345 4.688 4.340 0.006 0.000 0.270 233 Q C -1.019 175.025 176.000 0.074 0.000 1.022 233 Q CA -0.683 55.147 55.803 0.044 0.000 0.773 233 Q CB 1.934 30.694 28.738 0.035 0.000 1.251 233 Q HN 0.573 nan 8.270 nan 0.000 0.457 234 R N 1.591 122.128 120.500 0.061 0.000 2.234 234 R HA 0.422 4.766 4.340 0.006 0.000 0.324 234 R C 0.217 176.584 176.300 0.112 0.000 1.054 234 R CA -0.261 55.897 56.100 0.096 0.000 0.912 234 R CB 0.582 30.920 30.300 0.063 0.000 1.030 234 R HN 0.507 nan 8.270 nan 0.000 0.455 235 V N 0.792 120.795 119.914 0.149 0.000 3.113 235 V HA 0.654 4.778 4.120 0.006 0.000 0.316 235 V C -2.403 173.831 176.094 0.232 0.000 1.125 235 V CA -2.676 59.708 62.300 0.140 0.000 1.026 235 V CB 2.501 34.385 31.823 0.101 0.000 1.080 235 V HN 0.428 nan 8.190 nan 0.000 0.444 236 P HA 0.273 nan 4.420 nan 0.000 0.218 236 P C -0.406 177.063 177.300 0.281 0.000 1.793 236 P CA 0.135 63.422 63.100 0.311 0.000 0.941 236 P CB -0.168 31.617 31.700 0.142 0.000 1.919 237 V N -2.525 117.502 119.914 0.188 0.000 2.581 237 V HA 0.745 4.869 4.120 0.006 0.000 0.303 237 V C 1.168 177.094 176.094 -0.280 0.000 1.041 237 V CA -0.676 61.640 62.300 0.026 0.000 0.907 237 V CB 1.553 33.376 31.823 0.000 0.000 0.994 237 V HN 0.072 nan 8.190 nan 0.000 0.442 238 A N 2.965 125.576 122.820 -0.349 0.000 2.014 238 A HA 0.303 4.626 4.320 0.006 0.000 0.218 238 A C 1.225 178.544 177.584 -0.442 0.000 1.163 238 A CA 1.645 53.276 52.037 -0.677 0.000 0.652 238 A CB -0.217 18.605 19.000 -0.296 0.000 0.808 238 A HN 1.176 nan 8.150 nan 0.000 0.449 239 T N -2.703 111.697 114.554 -0.256 0.000 2.802 239 T HA 0.534 4.887 4.350 0.006 0.000 0.311 239 T C -0.773 173.834 174.700 -0.156 0.000 1.405 239 T CA 0.651 62.638 62.100 -0.188 0.000 1.016 239 T CB 1.300 70.092 68.868 -0.127 0.000 1.352 239 T HN 1.892 nan 8.240 nan 0.000 0.498 240 G N 1.988 110.678 108.800 -0.183 0.000 3.434 240 G HA2 0.250 4.213 3.960 0.006 0.000 0.686 240 G HA3 0.250 4.213 3.960 0.006 0.000 0.686 240 G C -0.624 174.164 174.900 -0.186 0.000 1.099 240 G CA -0.134 44.874 45.100 -0.154 0.000 0.931 240 G HN 0.881 nan 8.290 nan 0.000 0.520 241 S N 0.190 115.692 115.700 -0.329 0.000 2.704 241 S HA 0.887 5.360 4.470 0.006 0.000 0.296 241 S C -0.950 173.513 174.600 -0.228 0.000 1.138 241 S CA -0.839 57.070 58.200 -0.486 0.000 0.875 241 S CB 2.140 64.579 63.200 -1.268 0.000 1.151 241 S HN 1.610 nan 8.310 nan 0.000 0.500 242 L N 1.389 122.512 121.223 -0.166 0.000 2.470 242 L HA 0.605 4.949 4.340 0.006 0.000 0.268 242 L C -0.985 175.890 176.870 0.009 0.000 0.964 242 L CA 0.170 54.884 54.840 -0.210 0.000 0.839 242 L CB 1.955 43.633 42.059 -0.636 0.000 1.276 242 L HN 0.666 nan 8.230 nan 0.000 0.403 243 T N 3.891 118.488 114.554 0.072 0.000 2.767 243 T HA 0.476 4.830 4.350 0.006 0.000 0.284 243 T C -0.680 173.983 174.700 -0.061 0.000 0.973 243 T CA -0.356 61.779 62.100 0.058 0.000 0.996 243 T CB 0.824 69.709 68.868 0.027 0.000 0.927 243 T HN 0.536 nan 8.240 nan 0.000 0.456 244 E N 2.274 122.444 120.200 -0.050 0.000 2.158 244 E HA 0.490 4.843 4.350 0.006 0.000 0.271 244 E C -1.227 175.357 176.600 -0.026 0.000 0.911 244 E CA -0.820 55.541 56.400 -0.066 0.000 0.767 244 E CB 1.875 31.530 29.700 -0.076 0.000 1.120 244 E HN 0.228 nan 8.360 nan 0.000 0.405 245 L N 2.579 123.793 121.223 -0.015 0.000 2.356 245 L HA 0.434 4.778 4.340 0.006 0.000 0.277 245 L C -1.010 175.862 176.870 0.003 0.000 0.996 245 L CA -0.119 54.723 54.840 0.004 0.000 0.822 245 L CB 2.121 44.195 42.059 0.025 0.000 1.256 245 L HN 0.368 nan 8.230 nan 0.000 0.413 246 T N 4.885 119.439 114.554 -0.001 0.000 2.792 246 T HA 0.711 5.064 4.350 0.006 0.000 0.280 246 T C -0.662 174.037 174.700 -0.001 0.000 0.990 246 T CA -0.418 61.679 62.100 -0.004 0.000 0.960 246 T CB 1.345 70.208 68.868 -0.009 0.000 0.939 246 T HN 0.580 nan 8.240 nan 0.000 0.439 247 V N 0.768 120.679 119.914 -0.004 0.000 3.040 247 V HA 0.908 5.031 4.120 0.006 0.000 0.312 247 V C -0.803 175.286 176.094 -0.010 0.000 1.115 247 V CA -0.963 61.336 62.300 -0.001 0.000 0.998 247 V CB 1.928 33.756 31.823 0.008 0.000 1.042 247 V HN 0.568 nan 8.190 nan 0.000 0.433 248 V N 3.624 123.536 119.914 -0.003 0.000 2.483 248 V HA 0.611 4.734 4.120 0.006 0.000 0.295 248 V C -0.106 175.992 176.094 0.006 0.000 1.035 248 V CA -0.392 61.905 62.300 -0.004 0.000 0.896 248 V CB 1.311 33.134 31.823 0.000 0.000 0.986 248 V HN 0.817 nan 8.190 nan 0.000 0.447 249 L N 2.953 124.179 121.223 0.005 0.000 2.323 249 L HA 0.571 4.915 4.340 0.006 0.000 0.265 249 L C 1.092 177.987 176.870 0.042 0.000 1.012 249 L CA -0.628 54.231 54.840 0.033 0.000 0.820 249 L CB 2.167 44.240 42.059 0.023 0.000 1.334 249 L HN 0.629 nan 8.230 nan 0.000 0.427 250 E N -0.028 120.212 120.200 0.065 0.000 2.086 250 E HA -0.009 4.345 4.350 0.006 0.000 0.190 250 E C 0.314 176.953 176.600 0.065 0.000 0.975 250 E CA 0.325 56.757 56.400 0.054 0.000 0.813 250 E CB 0.218 29.946 29.700 0.046 0.000 0.768 250 E HN 0.272 nan 8.360 nan 0.000 0.457 251 K N 2.160 122.626 120.400 0.111 0.000 2.412 251 K HA 0.021 4.345 4.320 0.006 0.000 0.281 251 K C 0.135 176.789 176.600 0.089 0.000 1.027 251 K CA 0.262 56.629 56.287 0.132 0.000 0.989 251 K CB 0.676 33.343 32.500 0.278 0.000 0.935 251 K HN -0.001 nan 8.250 nan 0.000 0.475 252 Q N 1.490 121.328 119.800 0.064 0.000 2.212 252 Q HA 0.116 4.459 4.340 0.006 0.000 0.238 252 Q C -0.263 175.758 176.000 0.035 0.000 0.955 252 Q CA -0.168 55.657 55.803 0.036 0.000 0.906 252 Q CB 0.627 29.381 28.738 0.027 0.000 1.215 252 Q HN 0.605 nan 8.270 nan 0.000 0.478 253 D N -0.491 119.917 120.400 0.013 0.000 2.800 253 D HA -0.156 4.487 4.640 0.006 0.000 0.232 253 D C -0.174 176.133 176.300 0.011 0.000 1.137 253 D CA 0.585 54.592 54.000 0.012 0.000 0.718 253 D CB -1.405 39.408 40.800 0.023 0.000 1.084 253 D HN 0.338 nan 8.370 nan 0.000 0.432 254 V N 0.272 120.171 119.914 -0.026 0.000 2.686 254 V HA 0.592 4.715 4.120 0.006 0.000 0.295 254 V C 0.737 176.784 176.094 -0.079 0.000 1.055 254 V CA 0.867 63.118 62.300 -0.082 0.000 1.050 254 V CB 1.748 33.381 31.823 -0.317 0.000 0.984 254 V HN 0.337 nan 8.190 nan 0.000 0.482 255 T N 2.539 117.062 114.554 -0.052 0.000 2.942 255 T HA 0.478 4.832 4.350 0.006 0.000 0.289 255 T C 0.894 175.580 174.700 -0.024 0.000 1.044 255 T CA -0.082 62.005 62.100 -0.022 0.000 1.023 255 T CB 1.461 70.339 68.868 0.016 0.000 1.123 255 T HN 0.517 nan 8.240 nan 0.000 0.512 256 V N 1.180 121.095 119.914 0.001 0.000 2.324 256 V HA -0.170 3.953 4.120 0.006 0.000 0.250 256 V C 2.806 178.941 176.094 0.069 0.000 1.060 256 V CA 2.663 64.982 62.300 0.032 0.000 1.042 256 V CB -1.033 30.811 31.823 0.036 0.000 0.650 256 V HN 1.079 nan 8.190 nan 0.000 0.450 257 E N 0.111 120.350 120.200 0.064 0.000 2.152 257 E HA -0.227 4.126 4.350 0.006 0.000 0.192 257 E C 2.116 178.773 176.600 0.095 0.000 0.983 257 E CA 1.422 57.870 56.400 0.082 0.000 0.818 257 E CB -0.323 29.415 29.700 0.063 0.000 0.758 257 E HN 0.658 nan 8.360 nan 0.000 0.467 258 Q N -0.118 119.742 119.800 0.101 0.000 2.084 258 Q HA -0.112 4.231 4.340 0.006 0.000 0.202 258 Q C 2.283 178.427 176.000 0.241 0.000 0.978 258 Q CA 1.827 57.737 55.803 0.179 0.000 0.844 258 Q CB -0.001 28.886 28.738 0.249 0.000 0.898 258 Q HN 0.233 nan 8.270 nan 0.000 0.426 259 V N 1.592 121.589 119.914 0.139 0.000 2.295 259 V HA -0.273 3.851 4.120 0.006 0.000 0.246 259 V C 1.736 177.899 176.094 0.114 0.000 1.049 259 V CA 1.835 64.214 62.300 0.132 0.000 1.024 259 V CB -0.579 31.267 31.823 0.037 0.000 0.648 259 V HN 0.405 nan 8.190 nan 0.000 0.447 260 N N -0.246 118.554 118.700 0.167 0.000 2.188 260 N HA -0.134 4.610 4.740 0.006 0.000 0.184 260 N C 1.883 177.447 175.510 0.090 0.000 1.018 260 N CA 1.040 54.239 53.050 0.248 0.000 0.858 260 N CB -0.267 38.441 38.487 0.370 0.000 0.989 260 N HN 0.457 nan 8.380 nan 0.000 0.426 261 E N 0.968 121.194 120.200 0.044 0.000 2.072 261 E HA 0.012 4.366 4.350 0.006 0.000 0.191 261 E C 1.803 178.345 176.600 -0.096 0.000 0.985 261 E CA 0.582 56.952 56.400 -0.049 0.000 0.801 261 E CB -0.169 29.526 29.700 -0.008 0.000 0.750 261 E HN 0.291 nan 8.360 nan 0.000 0.452 262 A N 0.837 123.637 122.820 -0.033 0.000 2.019 262 A HA -0.140 4.184 4.320 0.006 0.000 0.219 262 A C 2.128 179.658 177.584 -0.090 0.000 1.164 262 A CA 1.187 53.195 52.037 -0.049 0.000 0.644 262 A CB -0.274 18.740 19.000 0.024 0.000 0.805 262 A HN 0.132 nan 8.150 nan 0.000 0.449 263 M N -0.598 118.890 119.600 -0.187 0.000 2.236 263 M HA -0.032 4.451 4.480 0.006 0.000 0.266 263 M C 2.104 178.233 176.300 -0.287 0.000 1.070 263 M CA 1.584 56.720 55.300 -0.273 0.000 1.137 263 M CB -1.009 31.008 32.600 -0.971 0.000 1.378 263 M HN 0.539 nan 8.290 nan 0.000 0.426 264 K N 0.937 121.060 120.400 -0.462 0.000 2.097 264 K HA -0.139 4.185 4.320 0.006 0.000 0.206 264 K C 1.435 177.801 176.600 -0.389 0.000 1.049 264 K CA 1.492 57.298 56.287 -0.801 0.000 0.933 264 K CB -0.103 31.667 32.500 -1.217 0.000 0.717 264 K HN 0.432 nan 8.250 nan 0.000 0.442 265 N N -0.163 118.390 118.700 -0.245 0.000 2.381 265 N HA -0.097 4.646 4.740 0.006 0.000 0.182 265 N C 1.146 176.619 175.510 -0.062 0.000 1.025 265 N CA 0.582 53.550 53.050 -0.135 0.000 0.888 265 N CB 0.054 38.477 38.487 -0.106 0.000 0.965 265 N HN 0.202 nan 8.380 nan 0.000 0.438 266 A N 0.844 123.657 122.820 -0.012 0.000 2.307 266 A HA 0.103 4.426 4.320 0.006 0.000 0.218 266 A C 0.840 178.545 177.584 0.201 0.000 1.228 266 A CA -0.359 51.740 52.037 0.103 0.000 0.857 266 A CB -0.083 19.020 19.000 0.171 0.000 0.897 266 A HN 0.254 nan 8.150 nan 0.000 0.495 267 S N 1.168 116.899 115.700 0.051 0.000 2.576 267 S HA 0.475 4.948 4.470 0.006 0.000 0.276 267 S C -0.081 174.580 174.600 0.101 0.000 1.339 267 S CA 0.093 58.310 58.200 0.029 0.000 1.039 267 S CB 0.634 63.752 63.200 -0.137 0.000 0.902 267 S HN 0.708 nan 8.310 nan 0.000 0.516 268 N N 0.364 119.166 118.700 0.170 0.000 3.526 268 N HA 0.217 4.960 4.740 0.006 0.000 0.328 268 N C 0.264 175.942 175.510 0.280 0.000 1.601 268 N CA -0.683 52.480 53.050 0.188 0.000 0.834 268 N CB 0.010 38.600 38.487 0.172 0.000 1.983 268 N HN 0.592 nan 8.380 nan 0.000 0.579 269 E N -0.569 119.783 120.200 0.254 0.000 2.209 269 E HA -0.082 4.272 4.350 0.006 0.000 0.196 269 E C 0.392 177.208 176.600 0.360 0.000 0.993 269 E CA 1.499 58.057 56.400 0.263 0.000 0.819 269 E CB -0.045 29.749 29.700 0.157 0.000 0.745 269 E HN 0.533 nan 8.360 nan 0.000 0.477 270 S N -0.515 115.402 115.700 0.361 0.000 2.492 270 S HA 0.068 4.541 4.470 0.006 0.000 0.218 270 S C -0.076 174.804 174.600 0.467 0.000 1.016 270 S CA -0.219 58.208 58.200 0.377 0.000 0.916 270 S CB 0.318 63.699 63.200 0.301 0.000 0.791 270 S HN 0.230 nan 8.310 nan 0.000 0.513 271 F N 2.709 122.777 119.950 0.197 0.000 2.532 271 F HA 0.661 5.193 4.527 0.007 0.000 0.365 271 F C 0.293 176.049 175.800 -0.073 0.000 1.112 271 F CA -1.694 56.355 58.000 0.082 0.000 1.082 271 F CB 0.192 39.233 39.000 0.069 0.000 1.319 271 F HN 0.017 nan 8.300 nan 0.000 0.457 272 G N 3.561 112.045 108.800 -0.527 0.000 2.562 272 G HA2 0.314 4.278 3.960 0.006 0.000 0.275 272 G HA3 0.314 4.278 3.960 0.006 0.000 0.275 272 G C -2.192 172.370 174.900 -0.564 0.000 1.196 272 G CA -0.345 44.074 45.100 -1.135 0.000 0.908 272 G HN 0.623 nan 8.290 nan 0.000 0.524 273 Y N -0.563 119.446 120.300 -0.486 0.000 2.421 273 Y HA 0.605 5.159 4.550 0.006 0.000 0.339 273 Y C -0.330 175.502 175.900 -0.112 0.000 0.996 273 Y CA -0.717 57.236 58.100 -0.244 0.000 1.046 273 Y CB 2.526 40.858 38.460 -0.212 0.000 1.226 273 Y HN 0.725 nan 8.280 nan 0.000 0.445 274 T N 4.249 118.474 114.554 -0.548 0.000 2.909 274 T HA 0.353 4.706 4.350 0.006 0.000 0.299 274 T C -0.484 173.935 174.700 -0.468 0.000 1.073 274 T CA -0.483 61.407 62.100 -0.350 0.000 0.999 274 T CB 1.471 70.246 68.868 -0.156 0.000 1.098 274 T HN 0.856 nan 8.240 nan 0.000 0.477 275 E N 1.545 121.609 120.200 -0.227 0.000 2.603 275 E HA 0.180 4.534 4.350 0.006 0.000 0.211 275 E C -0.679 175.884 176.600 -0.062 0.000 0.995 275 E CA -0.396 55.925 56.400 -0.132 0.000 0.990 275 E CB 0.549 30.229 29.700 -0.033 0.000 1.036 275 E HN 0.513 nan 8.360 nan 0.000 0.475 276 D N 1.760 122.122 120.400 -0.062 0.000 2.313 276 D HA 0.045 4.688 4.640 0.006 0.000 0.247 276 D C 0.098 176.375 176.300 -0.038 0.000 1.094 276 D CA 0.071 54.046 54.000 -0.042 0.000 0.925 276 D CB 0.820 41.591 40.800 -0.047 0.000 1.188 276 D HN 0.000 nan 8.370 nan 0.000 0.430 277 E N 1.354 121.538 120.200 -0.027 0.000 2.261 277 E HA 0.143 4.496 4.350 0.006 0.000 0.308 277 E C 0.357 176.935 176.600 -0.038 0.000 1.400 277 E CA -0.192 56.203 56.400 -0.008 0.000 1.542 277 E CB -0.254 29.445 29.700 -0.002 0.000 1.369 277 E HN 0.415 nan 8.360 nan 0.000 0.493 278 I N -1.619 118.898 120.570 -0.089 0.000 3.211 278 I HA 0.360 4.534 4.170 0.006 0.000 0.297 278 I C 0.438 176.369 176.117 -0.309 0.000 1.095 278 I CA -0.908 60.253 61.300 -0.231 0.000 1.239 278 I CB 0.632 38.403 38.000 -0.382 0.000 1.455 278 I HN -0.085 nan 8.210 nan 0.000 0.630 279 V N -0.336 119.302 119.914 -0.461 0.000 3.158 279 V HA 0.425 4.549 4.120 0.006 0.000 0.311 279 V C 1.140 176.776 176.094 -0.764 0.000 1.181 279 V CA -0.018 62.002 62.300 -0.467 0.000 1.054 279 V CB 0.962 32.690 31.823 -0.158 0.000 1.085 279 V HN 1.025 nan 8.190 nan 0.000 0.446 280 S N 0.956 116.348 115.700 -0.514 0.000 2.374 280 S HA -0.239 4.235 4.470 0.006 0.000 0.227 280 S C 1.934 176.369 174.600 -0.275 0.000 1.037 280 S CA 2.297 60.289 58.200 -0.346 0.000 1.024 280 S CB -1.249 61.979 63.200 0.047 0.000 0.861 280 S HN 1.965 nan 8.310 nan 0.000 0.456 281 S N 1.714 117.297 115.700 -0.196 0.000 2.469 281 S HA -0.109 4.364 4.470 0.006 0.000 0.238 281 S C 1.259 175.761 174.600 -0.164 0.000 0.998 281 S CA 1.081 59.195 58.200 -0.143 0.000 0.957 281 S CB -0.640 62.502 63.200 -0.097 0.000 0.764 281 S HN 0.537 nan 8.310 nan 0.000 0.514 282 D N 1.541 121.796 120.400 -0.242 0.000 2.312 282 D HA -0.001 4.642 4.640 0.006 0.000 0.211 282 D C 1.855 178.036 176.300 -0.198 0.000 0.964 282 D CA 1.178 55.044 54.000 -0.223 0.000 0.877 282 D CB 0.180 40.811 40.800 -0.283 0.000 0.924 282 D HN 0.615 nan 8.370 nan 0.000 0.515 283 V N -2.099 117.684 119.914 -0.219 0.000 3.578 283 V HA 0.169 4.292 4.120 0.006 0.000 0.290 283 V C 0.741 176.802 176.094 -0.055 0.000 1.376 283 V CA -0.343 61.889 62.300 -0.114 0.000 1.083 283 V CB -0.022 31.748 31.823 -0.088 0.000 0.911 283 V HN -0.247 nan 8.190 nan 0.000 0.433 284 V N 3.149 123.016 119.914 -0.077 0.000 2.509 284 V HA 0.472 4.595 4.120 0.006 0.000 0.297 284 V C 1.762 177.835 176.094 -0.035 0.000 1.014 284 V CA 1.573 63.841 62.300 -0.054 0.000 1.127 284 V CB -0.350 31.436 31.823 -0.063 0.000 0.925 284 V HN 0.981 nan 8.190 nan 0.000 0.480 285 G N 4.008 112.797 108.800 -0.018 0.000 2.199 285 G HA2 -0.282 3.681 3.960 0.006 0.000 0.254 285 G HA3 -0.282 3.681 3.960 0.006 0.000 0.254 285 G C 0.208 175.098 174.900 -0.017 0.000 0.982 285 G CA 0.315 45.406 45.100 -0.016 0.000 0.632 285 G HN 0.943 nan 8.290 nan 0.000 0.529 286 M N 0.465 120.064 119.600 -0.001 0.000 2.228 286 M HA 0.642 5.125 4.480 0.006 0.000 0.326 286 M C 1.355 177.653 176.300 -0.002 0.000 1.122 286 M CA 0.933 56.231 55.300 -0.004 0.000 1.161 286 M CB 1.076 33.714 32.600 0.063 0.000 1.437 286 M HN 0.437 nan 8.290 nan 0.000 0.465 287 T N -1.856 112.643 114.554 -0.091 0.000 3.044 287 T HA 0.281 4.634 4.350 0.006 0.000 0.260 287 T C -0.027 174.644 174.700 -0.048 0.000 1.019 287 T CA -0.347 61.701 62.100 -0.086 0.000 0.921 287 T CB -0.520 68.261 68.868 -0.145 0.000 1.053 287 T HN 0.665 nan 8.240 nan 0.000 0.533 288 Y N 1.314 121.665 120.300 0.086 0.000 2.411 288 Y HA 0.448 5.002 4.550 0.006 0.000 0.333 288 Y C 2.015 178.010 175.900 0.157 0.000 1.186 288 Y CA -0.292 57.885 58.100 0.129 0.000 1.381 288 Y CB 0.704 39.255 38.460 0.151 0.000 1.273 288 Y HN 0.170 nan 8.280 nan 0.000 0.546 289 G N 0.867 109.875 108.800 0.346 0.000 2.443 289 G HA2 -0.077 3.886 3.960 0.006 0.000 0.219 289 G HA3 -0.077 3.886 3.960 0.006 0.000 0.219 289 G C 0.173 175.254 174.900 0.302 0.000 1.131 289 G CA 0.894 46.161 45.100 0.278 0.000 0.775 289 G HN 0.454 nan 8.290 nan 0.000 0.547 290 S N -1.365 114.560 115.700 0.374 0.000 2.562 290 S HA 0.467 4.941 4.470 0.006 0.000 0.274 290 S C -2.074 172.750 174.600 0.373 0.000 1.160 290 S CA -0.707 57.721 58.200 0.382 0.000 0.933 290 S CB 1.412 64.845 63.200 0.388 0.000 1.100 290 S HN 0.338 nan 8.310 nan 0.000 0.468 291 L N 5.654 127.052 121.223 0.292 0.000 2.324 291 L HA 0.647 4.991 4.340 0.006 0.000 0.274 291 L C -0.941 176.012 176.870 0.139 0.000 1.012 291 L CA -0.477 54.425 54.840 0.102 0.000 0.859 291 L CB 0.562 42.716 42.059 0.158 0.000 1.224 291 L HN 0.697 nan 8.230 nan 0.000 0.429 292 F N 4.289 124.156 119.950 -0.138 0.000 2.538 292 F HA 0.236 4.766 4.527 0.006 0.000 0.371 292 F C 0.416 176.121 175.800 -0.158 0.000 1.087 292 F CA 0.272 58.215 58.000 -0.094 0.000 1.250 292 F CB 0.443 39.334 39.000 -0.181 0.000 1.110 292 F HN 0.587 nan 8.300 nan 0.000 0.570 293 D N 5.427 125.363 120.400 -0.774 0.000 2.454 293 D HA 0.312 4.955 4.640 0.006 0.000 0.225 293 D C 0.635 176.535 176.300 -0.667 0.000 1.081 293 D CA -0.029 53.673 54.000 -0.496 0.000 0.864 293 D CB 1.426 42.108 40.800 -0.196 0.000 1.040 293 D HN 0.689 nan 8.370 nan 0.000 0.517 294 A N 2.707 125.263 122.820 -0.440 0.000 2.070 294 A HA -0.138 4.185 4.320 0.006 0.000 0.220 294 A C 1.934 179.463 177.584 -0.092 0.000 1.159 294 A CA 1.838 53.794 52.037 -0.135 0.000 0.656 294 A CB -0.605 18.385 19.000 -0.018 0.000 0.800 294 A HN 0.616 nan 8.150 nan 0.000 0.453 295 T N -3.027 111.457 114.554 -0.116 0.000 3.113 295 T HA -0.029 4.324 4.350 0.006 0.000 0.263 295 T C 1.326 175.983 174.700 -0.072 0.000 1.143 295 T CA 1.282 63.347 62.100 -0.058 0.000 1.090 295 T CB -0.173 68.676 68.868 -0.031 0.000 0.922 295 T HN 0.609 nan 8.240 nan 0.000 0.521 296 Q N 0.645 120.361 119.800 -0.139 0.000 2.217 296 Q HA 0.171 4.514 4.340 0.006 0.000 0.217 296 Q C -0.236 175.693 176.000 -0.119 0.000 0.844 296 Q CA -0.137 55.581 55.803 -0.141 0.000 0.957 296 Q CB 0.772 29.382 28.738 -0.213 0.000 1.127 296 Q HN 0.395 nan 8.270 nan 0.000 0.503 297 T N 1.712 116.219 114.554 -0.078 0.000 2.814 297 T HA 0.263 4.616 4.350 0.006 0.000 0.297 297 T C -0.228 174.472 174.700 0.000 0.000 0.956 297 T CA 0.168 62.269 62.100 0.000 0.000 1.123 297 T CB 0.825 69.760 68.868 0.112 0.000 0.902 297 T HN 0.125 nan 8.240 nan 0.000 0.528 298 R N 2.052 122.548 120.500 -0.006 0.000 2.744 298 R HA 0.697 5.040 4.340 0.006 0.000 0.279 298 R C -1.914 174.375 176.300 -0.018 0.000 0.977 298 R CA -0.653 55.439 56.100 -0.013 0.000 0.906 298 R CB 1.559 31.846 30.300 -0.021 0.000 1.197 298 R HN 0.454 nan 8.270 nan 0.000 0.463 299 V N 4.439 124.341 119.914 -0.020 0.000 2.577 299 V HA 0.418 4.541 4.120 0.006 0.000 0.303 299 V C -0.857 175.223 176.094 -0.023 0.000 1.042 299 V CA -0.770 61.512 62.300 -0.030 0.000 0.872 299 V CB 1.770 33.568 31.823 -0.041 0.000 0.998 299 V HN 0.794 nan 8.190 nan 0.000 0.423 300 M N 4.934 124.520 119.600 -0.025 0.000 2.167 300 M HA 0.706 5.189 4.480 0.006 0.000 0.333 300 M C -0.670 175.618 176.300 -0.019 0.000 1.030 300 M CA 0.363 55.652 55.300 -0.018 0.000 0.963 300 M CB 1.661 34.251 32.600 -0.017 0.000 1.589 300 M HN 0.510 nan 8.290 nan 0.000 0.431 301 S N 3.625 119.316 115.700 -0.015 0.000 2.521 301 S HA 0.895 5.369 4.470 0.006 0.000 0.295 301 S C -1.406 173.189 174.600 -0.008 0.000 1.098 301 S CA -0.759 57.433 58.200 -0.013 0.000 0.999 301 S CB 1.823 65.015 63.200 -0.012 0.000 1.034 301 S HN 0.604 nan 8.310 nan 0.000 0.483 302 V N 2.502 122.412 119.914 -0.007 0.000 2.567 302 V HA 0.702 4.825 4.120 0.006 0.000 0.298 302 V C 0.848 176.940 176.094 -0.003 0.000 1.047 302 V CA 0.050 62.347 62.300 -0.005 0.000 0.880 302 V CB 0.849 32.669 31.823 -0.005 0.000 1.009 302 V HN 1.219 nan 8.190 nan 0.000 0.429 303 G N 5.060 113.859 108.800 -0.002 0.000 2.652 303 G HA2 -0.322 3.641 3.960 0.006 0.000 0.318 303 G HA3 -0.322 3.641 3.960 0.006 0.000 0.318 303 G C 0.417 175.316 174.900 -0.001 0.000 1.295 303 G CA 0.856 45.955 45.100 -0.001 0.000 0.999 303 G HN 1.124 nan 8.290 nan 0.000 0.548 304 D N 1.054 121.454 120.400 0.000 0.000 2.352 304 D HA 0.166 4.809 4.640 0.006 0.000 0.236 304 D C 0.798 177.098 176.300 -0.001 0.000 1.148 304 D CA 0.154 54.155 54.000 0.001 0.000 0.844 304 D CB -0.031 40.771 40.800 0.004 0.000 0.933 304 D HN 0.462 nan 8.370 nan 0.000 0.507 305 R N 0.512 121.010 120.500 -0.003 0.000 2.387 305 R HA 0.523 4.867 4.340 0.006 0.000 0.314 305 R C -0.594 175.700 176.300 -0.010 0.000 0.958 305 R CA -0.552 55.545 56.100 -0.005 0.000 0.846 305 R CB 1.872 32.170 30.300 -0.004 0.000 1.147 305 R HN 0.153 nan 8.270 nan 0.000 0.447 306 Q N 1.662 121.453 119.800 -0.014 0.000 2.397 306 Q HA 0.511 4.854 4.340 0.006 0.000 0.275 306 Q C -1.583 174.401 176.000 -0.026 0.000 1.090 306 Q CA -0.867 54.921 55.803 -0.024 0.000 0.809 306 Q CB 2.088 30.805 28.738 -0.035 0.000 1.362 306 Q HN 0.253 nan 8.270 nan 0.000 0.431 307 L N 2.720 123.925 121.223 -0.029 0.000 2.376 307 L HA 0.566 4.909 4.340 0.006 0.000 0.275 307 L C -1.454 175.392 176.870 -0.039 0.000 0.987 307 L CA -0.514 54.309 54.840 -0.028 0.000 0.828 307 L CB 2.100 44.147 42.059 -0.020 0.000 1.249 307 L HN 0.457 nan 8.230 nan 0.000 0.409 308 V N 4.284 124.171 119.914 -0.046 0.000 2.417 308 V HA 0.554 4.677 4.120 0.006 0.000 0.291 308 V C -0.234 175.844 176.094 -0.027 0.000 1.024 308 V CA -0.816 61.451 62.300 -0.055 0.000 0.861 308 V CB 1.839 33.598 31.823 -0.108 0.000 0.985 308 V HN 0.679 nan 8.190 nan 0.000 0.436 309 K N 4.069 124.459 120.400 -0.016 0.000 2.378 309 K HA 0.840 5.163 4.320 0.006 0.000 0.252 309 K C -1.092 175.513 176.600 0.009 0.000 0.931 309 K CA -0.529 55.753 56.287 -0.008 0.000 0.794 309 K CB 2.140 34.626 32.500 -0.023 0.000 1.181 309 K HN 0.605 nan 8.250 nan 0.000 0.425 310 V N -0.623 119.303 119.914 0.021 0.000 3.160 310 V HA 1.003 5.126 4.120 0.006 0.000 0.310 310 V C -1.304 174.742 176.094 -0.080 0.000 1.181 310 V CA -0.923 61.390 62.300 0.022 0.000 1.047 310 V CB 1.567 33.547 31.823 0.263 0.000 1.068 310 V HN 0.892 nan 8.190 nan 0.000 0.441 311 A N 0.793 123.466 122.820 -0.245 0.000 2.549 311 A HA 1.046 5.369 4.320 0.006 0.000 0.297 311 A C -0.496 176.833 177.584 -0.425 0.000 1.061 311 A CA -0.240 51.614 52.037 -0.305 0.000 0.690 311 A CB 1.705 20.485 19.000 -0.366 0.000 1.287 311 A HN 2.566 nan 8.150 nan 0.000 0.402 312 A N 0.801 123.463 122.820 -0.262 0.000 2.381 312 A HA 0.680 5.003 4.320 0.006 0.000 0.299 312 A C -1.211 176.348 177.584 -0.041 0.000 1.049 312 A CA -0.452 51.525 52.037 -0.100 0.000 0.715 312 A CB 0.469 19.572 19.000 0.173 0.000 1.222 312 A HN 0.861 nan 8.150 nan 0.000 0.428 313 W N 1.208 122.569 121.300 0.102 0.000 2.184 313 W HA 0.533 5.191 4.660 -0.003 0.000 0.338 313 W C -0.149 176.564 176.519 0.324 0.000 1.257 313 W CA 0.707 58.143 57.345 0.151 0.000 1.243 313 W CB 0.635 30.121 29.460 0.043 0.000 1.122 313 W HN 0.676 nan 8.180 nan 0.000 0.585 314 Y N -0.637 119.835 120.300 0.287 0.000 2.436 314 Y HA 0.250 4.803 4.550 0.004 0.000 0.327 314 Y C -1.007 174.972 175.900 0.131 0.000 1.138 314 Y CA -2.574 55.643 58.100 0.194 0.000 1.042 314 Y CB 0.362 38.910 38.460 0.146 0.000 1.302 314 Y HN 0.320 nan 8.280 nan 0.000 0.439 315 D N 3.085 123.576 120.400 0.152 0.000 2.367 315 D HA 0.031 4.674 4.640 0.006 0.000 0.255 315 D C 0.743 177.084 176.300 0.069 0.000 1.300 315 D CA 0.369 54.386 54.000 0.029 0.000 0.959 315 D CB 0.037 40.864 40.800 0.045 0.000 1.064 315 D HN 0.843 nan 8.370 nan 0.000 0.509 316 N N 2.602 121.241 118.700 -0.102 0.000 2.334 316 N HA -0.231 4.513 4.740 0.006 0.000 0.187 316 N C 0.977 176.568 175.510 0.134 0.000 1.016 316 N CA 1.140 54.212 53.050 0.036 0.000 0.879 316 N CB 0.099 38.433 38.487 -0.256 0.000 0.965 316 N HN 0.494 nan 8.380 nan 0.000 0.438 317 E N -0.216 120.032 120.200 0.079 0.000 2.021 317 E HA -0.055 4.298 4.350 0.006 0.000 0.191 317 E C 1.678 178.366 176.600 0.146 0.000 0.971 317 E CA 0.975 57.441 56.400 0.110 0.000 0.825 317 E CB -0.159 29.567 29.700 0.042 0.000 0.788 317 E HN 0.245 nan 8.360 nan 0.000 0.460 318 M N 0.902 120.559 119.600 0.094 0.000 2.254 318 M HA -0.009 4.474 4.480 0.006 0.000 0.265 318 M C 2.083 178.441 176.300 0.097 0.000 1.066 318 M CA 1.341 56.685 55.300 0.075 0.000 1.123 318 M CB 0.007 32.629 32.600 0.036 0.000 1.388 318 M HN -0.101 nan 8.290 nan 0.000 0.425 319 S N -0.745 115.046 115.700 0.152 0.000 2.368 319 S HA -0.159 4.314 4.470 0.006 0.000 0.225 319 S C 1.776 176.490 174.600 0.190 0.000 1.030 319 S CA 1.335 59.649 58.200 0.190 0.000 0.999 319 S CB -0.642 62.729 63.200 0.286 0.000 0.844 319 S HN 0.657 nan 8.310 nan 0.000 0.459 320 Y N 2.617 122.997 120.300 0.134 0.000 2.200 320 Y HA -0.162 4.391 4.550 0.005 0.000 0.290 320 Y C 2.524 178.470 175.900 0.076 0.000 1.137 320 Y CA 1.770 59.940 58.100 0.117 0.000 1.163 320 Y CB -0.982 37.559 38.460 0.134 0.000 0.988 320 Y HN 0.169 nan 8.280 nan 0.000 0.518 321 T N 0.681 115.237 114.554 0.003 0.000 2.746 321 T HA -0.205 4.149 4.350 0.006 0.000 0.267 321 T C 2.123 176.742 174.700 -0.134 0.000 1.039 321 T CA 1.575 63.630 62.100 -0.075 0.000 1.142 321 T CB -0.804 68.084 68.868 0.033 0.000 0.866 321 T HN 0.479 nan 8.240 nan 0.000 0.444 322 A N 1.373 124.144 122.820 -0.083 0.000 1.930 322 A HA -0.121 4.202 4.320 0.006 0.000 0.217 322 A C 2.399 179.886 177.584 -0.161 0.000 1.175 322 A CA 1.085 53.059 52.037 -0.105 0.000 0.627 322 A CB -0.472 18.490 19.000 -0.063 0.000 0.815 322 A HN 0.346 nan 8.150 nan 0.000 0.443 323 Q N -0.926 118.786 119.800 -0.146 0.000 2.084 323 Q HA -0.152 4.191 4.340 0.006 0.000 0.202 323 Q C 2.104 177.958 176.000 -0.243 0.000 0.978 323 Q CA 1.375 57.088 55.803 -0.149 0.000 0.844 323 Q CB -0.549 28.149 28.738 -0.066 0.000 0.898 323 Q HN 0.596 nan 8.270 nan 0.000 0.426 324 L N 0.167 121.162 121.223 -0.380 0.000 2.083 324 L HA -0.129 4.215 4.340 0.006 0.000 0.209 324 L C 2.098 178.841 176.870 -0.212 0.000 1.083 324 L CA 1.268 55.906 54.840 -0.337 0.000 0.752 324 L CB -0.242 41.550 42.059 -0.445 0.000 0.899 324 L HN -0.060 nan 8.230 nan 0.000 0.433 325 V N -0.869 118.916 119.914 -0.214 0.000 2.788 325 V HA -0.095 4.028 4.120 0.006 0.000 0.251 325 V C 2.560 178.498 176.094 -0.259 0.000 1.068 325 V CA 1.148 63.337 62.300 -0.184 0.000 1.090 325 V CB -0.524 31.210 31.823 -0.148 0.000 0.710 325 V HN 0.399 nan 8.190 nan 0.000 0.467 326 R N -0.034 120.226 120.500 -0.400 0.000 2.073 326 R HA -0.136 4.207 4.340 0.006 0.000 0.234 326 R C 2.423 178.331 176.300 -0.653 0.000 1.134 326 R CA 1.976 57.621 56.100 -0.758 0.000 0.952 326 R CB -0.720 28.781 30.300 -1.331 0.000 0.850 326 R HN 0.423 nan 8.270 nan 0.000 0.433 327 T N 1.789 116.141 114.554 -0.335 0.000 2.746 327 T HA -0.121 4.233 4.350 0.006 0.000 0.267 327 T C 1.719 176.448 174.700 0.047 0.000 1.039 327 T CA 1.090 63.206 62.100 0.027 0.000 1.142 327 T CB -0.229 68.695 68.868 0.092 0.000 0.866 327 T HN 0.083 nan 8.240 nan 0.000 0.444 328 L N 1.648 122.845 121.223 -0.042 0.000 1.990 328 L HA -0.091 4.253 4.340 0.006 0.000 0.213 328 L C 2.587 179.447 176.870 -0.018 0.000 1.072 328 L CA 2.264 57.085 54.840 -0.032 0.000 0.755 328 L CB -1.110 40.908 42.059 -0.068 0.000 0.889 328 L HN 0.223 nan 8.230 nan 0.000 0.432 329 A N -1.663 121.125 122.820 -0.052 0.000 1.877 329 A HA -0.281 4.042 4.320 0.006 0.000 0.216 329 A C 2.320 179.934 177.584 0.051 0.000 1.186 329 A CA 1.842 53.860 52.037 -0.032 0.000 0.620 329 A CB -1.301 17.655 19.000 -0.074 0.000 0.822 329 A HN 0.644 nan 8.150 nan 0.000 0.443 330 Y N -0.196 120.093 120.300 -0.019 0.000 2.128 330 Y HA -0.190 4.363 4.550 0.006 0.000 0.284 330 Y C 2.120 178.065 175.900 0.076 0.000 1.154 330 Y CA 1.897 60.050 58.100 0.088 0.000 1.149 330 Y CB -0.319 38.294 38.460 0.254 0.000 0.976 330 Y HN 0.275 nan 8.280 nan 0.000 0.505 331 L N 0.453 121.794 121.223 0.197 0.000 2.012 331 L HA -0.185 4.158 4.340 0.006 0.000 0.210 331 L C 2.437 179.302 176.870 -0.009 0.000 1.073 331 L CA 2.299 57.193 54.840 0.089 0.000 0.748 331 L CB -1.293 40.822 42.059 0.093 0.000 0.891 331 L HN 0.242 nan 8.230 nan 0.000 0.431 332 A N -0.988 121.823 122.820 -0.015 0.000 1.972 332 A HA -0.210 4.113 4.320 0.006 0.000 0.219 332 A C 2.068 179.616 177.584 -0.059 0.000 1.169 332 A CA 1.665 53.678 52.037 -0.040 0.000 0.635 332 A CB -0.675 18.299 19.000 -0.043 0.000 0.810 332 A HN 0.649 nan 8.150 nan 0.000 0.446 333 E N -0.769 119.381 120.200 -0.082 0.000 2.472 333 E HA 0.017 4.371 4.350 0.006 0.000 0.200 333 E C 0.039 176.566 176.600 -0.122 0.000 1.046 333 E CA 0.195 56.532 56.400 -0.105 0.000 0.871 333 E CB -0.176 29.442 29.700 -0.137 0.000 0.806 333 E HN 0.584 nan 8.360 nan 0.000 0.533 334 L N 0.000 121.150 121.223 -0.122 0.000 2.949 334 L HA 0.000 4.343 4.340 0.006 0.000 0.249 334 L CA 0.000 54.773 54.840 -0.111 0.000 0.813 334 L CB 0.000 41.964 42.059 -0.159 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502