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 1ad3_1_B DATA FIRST_RESID 2 DATA SEQUENCE SISDTVKRAR EAFNSGKTRS LQFRIQQLEA LQRMINENLK SISGALASDL DATA SEQUENCE GKNEWTSYYE EVAHVLEELD TTIKELPDWA EDEPVAKTRQ TQQDDLYIHS DATA SEQUENCE EPLGVVLVIG AWNYPFNLTI QPMVGAVAAG NAVILKPSEV SGHMADLLAT DATA SEQUENCE LIPQYMDQNL YLVVKGGVPE TTELLKERFD HIMYTGSTAV GKIVMAAAAK DATA SEQUENCE HLTPVTLELG GKSPCYVDKD CDLDVACRRI AWGKFMNSGQ TCVAPDYILC DATA SEQUENCE DPSIQNQIVE KLKKSLKDFY GEDAKQSRDY GRIINDRHFQ RVKGLIDNQK DATA SEQUENCE VAHGGTWDQS SRYIAPTILV DVDPQSPVMQ EEIFGPVMPI VCVRSLEEAI DATA SEQUENCE QFINQREKPL ALYVFSNNEK VIKKMIAETS SGGVTANDVI VHITVPTLPF DATA SEQUENCE GGVGNSGMGA YHGKKSFETF SHRRSCLVKS LLNEEAHKAR YPPSPA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.612 174.600 0.020 0.000 1.055 2 S CA 0.000 58.209 58.200 0.015 0.000 1.107 2 S CB 0.000 63.211 63.200 0.018 0.000 0.593 3 I N 3.159 123.745 120.570 0.026 0.000 2.361 3 I HA -0.442 nan 4.170 nan 0.000 0.251 3 I C 0.741 176.873 176.117 0.026 0.000 1.133 3 I CA 3.770 65.094 61.300 0.039 0.000 1.413 3 I CB -0.029 38.002 38.000 0.052 0.000 1.073 3 I HN -0.200 8.025 8.210 0.025 0.000 0.424 4 S N 0.108 115.812 115.700 0.006 0.000 2.368 4 S HA -0.364 nan 4.470 nan 0.000 0.225 4 S C 1.475 176.063 174.600 -0.020 0.000 1.030 4 S CA 3.890 62.078 58.200 -0.019 0.000 0.999 4 S CB -0.942 62.246 63.200 -0.019 0.000 0.844 4 S HN 0.341 8.646 8.310 0.010 0.011 0.459 5 D N 1.860 122.257 120.400 -0.005 0.000 2.144 5 D HA -0.180 nan 4.640 nan 0.000 0.200 5 D C 2.309 178.611 176.300 0.004 0.000 0.978 5 D CA 3.194 57.193 54.000 -0.003 0.000 0.833 5 D CB -0.666 40.136 40.800 0.004 0.000 0.961 5 D HN -0.662 7.609 8.370 0.001 0.099 0.470 6 T N 3.283 117.847 114.554 0.016 0.000 2.777 6 T HA -0.192 nan 4.350 nan 0.000 0.266 6 T C 2.160 176.878 174.700 0.030 0.000 1.040 6 T CA 4.526 66.644 62.100 0.030 0.000 1.141 6 T CB -0.248 68.648 68.868 0.047 0.000 0.868 6 T HN -0.410 7.842 8.240 0.019 0.000 0.444 7 V N 1.977 121.901 119.914 0.018 0.000 2.427 7 V HA -0.445 nan 4.120 nan 0.000 0.248 7 V C 1.511 177.579 176.094 -0.043 0.000 1.051 7 V CA 4.532 66.823 62.300 -0.015 0.000 1.048 7 V CB -1.057 30.691 31.823 -0.125 0.000 0.666 7 V HN -0.044 8.154 8.190 0.015 0.000 0.456 8 K N -0.961 119.415 120.400 -0.040 0.000 2.057 8 K HA -0.382 nan 4.320 nan 0.000 0.207 8 K C 1.863 178.456 176.600 -0.011 0.000 1.049 8 K CA 3.778 60.045 56.287 -0.033 0.000 0.931 8 K CB -0.466 32.018 32.500 -0.028 0.000 0.714 8 K HN -0.142 7.993 8.250 -0.034 0.095 0.440 9 R N -0.754 119.745 120.500 -0.002 0.000 2.096 9 R HA -0.384 nan 4.340 nan 0.000 0.240 9 R C 2.209 178.514 176.300 0.008 0.000 1.139 9 R CA 3.298 59.400 56.100 0.004 0.000 0.952 9 R CB -0.113 30.192 30.300 0.009 0.000 0.854 9 R HN -0.087 8.183 8.270 -0.001 0.000 0.436 10 A N -2.141 120.689 122.820 0.016 0.000 1.897 10 A HA -0.206 nan 4.320 nan 0.000 0.215 10 A C 1.962 179.583 177.584 0.062 0.000 1.181 10 A CA 2.892 54.944 52.037 0.025 0.000 0.620 10 A CB -0.808 18.215 19.000 0.038 0.000 0.821 10 A HN -0.476 7.684 8.150 0.017 0.000 0.443 11 R N -0.965 119.561 120.500 0.043 0.000 2.073 11 R HA -0.369 nan 4.340 nan 0.000 0.234 11 R C 2.235 178.604 176.300 0.116 0.000 1.134 11 R CA 3.602 59.748 56.100 0.078 0.000 0.952 11 R CB -0.059 30.241 30.300 -0.001 0.000 0.850 11 R HN -0.053 8.223 8.270 0.011 0.000 0.433 12 E N -1.071 119.157 120.200 0.048 0.000 2.077 12 E HA -0.345 nan 4.350 nan 0.000 0.193 12 E C 2.263 178.869 176.600 0.010 0.000 0.989 12 E CA 2.765 59.179 56.400 0.023 0.000 0.800 12 E CB -0.189 29.511 29.700 0.000 0.000 0.746 12 E HN 0.063 8.438 8.360 0.025 0.000 0.452 13 A N -1.018 121.811 122.820 0.015 0.000 1.902 13 A HA -0.199 nan 4.320 nan 0.000 0.217 13 A C 2.456 180.027 177.584 -0.022 0.000 1.181 13 A CA 2.783 54.809 52.037 -0.019 0.000 0.623 13 A CB -0.643 18.342 19.000 -0.025 0.000 0.818 13 A HN -0.271 7.893 8.150 0.023 0.000 0.443 14 F N -0.427 119.480 119.950 -0.072 0.000 2.171 14 F HA -0.333 nan 4.527 nan 0.000 0.300 14 F C 1.568 177.338 175.800 -0.050 0.000 1.090 14 F CA 2.934 60.899 58.000 -0.058 0.000 1.293 14 F CB 0.288 39.272 39.000 -0.028 0.000 1.013 14 F HN 0.249 8.482 8.300 0.201 0.188 0.486 15 N N 0.043 118.635 118.700 -0.179 0.000 2.381 15 N HA -0.209 nan 4.740 nan 0.000 0.182 15 N C 1.128 176.495 175.510 -0.237 0.000 1.025 15 N CA 2.323 55.235 53.050 -0.231 0.000 0.888 15 N CB -0.663 37.792 38.487 -0.052 0.000 0.965 15 N HN -0.090 8.219 8.380 0.047 0.099 0.438 16 S N -1.520 114.059 115.700 -0.201 0.000 2.442 16 S HA -0.127 nan 4.470 nan 0.000 0.236 16 S C 1.195 175.663 174.600 -0.221 0.000 1.007 16 S CA 0.985 59.080 58.200 -0.175 0.000 0.965 16 S CB 0.560 63.668 63.200 -0.153 0.000 0.773 16 S HN -0.518 7.531 8.310 -0.172 0.159 0.504 17 G N 1.742 110.348 108.800 -0.323 0.000 2.179 17 G HA2 -0.404 nan 3.960 nan 0.000 0.260 17 G HA3 -0.404 nan 3.960 nan 0.000 0.260 17 G C 0.762 175.497 174.900 -0.276 0.000 0.977 17 G CA 0.345 45.257 45.100 -0.313 0.000 0.641 17 G HN -0.316 7.594 8.290 -0.404 0.137 0.533 18 K N 0.356 120.556 120.400 -0.333 0.000 2.152 18 K HA -0.346 nan 4.320 nan 0.000 0.206 18 K C 1.542 177.802 176.600 -0.567 0.000 1.048 18 K CA 2.641 58.641 56.287 -0.477 0.000 0.933 18 K CB -0.841 31.271 32.500 -0.646 0.000 0.721 18 K HN -0.505 7.490 8.250 -0.321 0.063 0.447 19 T N -4.694 109.644 114.554 -0.360 0.000 2.962 19 T HA -0.065 nan 4.350 nan 0.000 0.270 19 T C 2.074 176.829 174.700 0.093 0.000 1.088 19 T CA 2.211 64.307 62.100 -0.007 0.000 1.127 19 T CB -0.987 68.007 68.868 0.209 0.000 0.883 19 T HN 0.131 8.163 8.240 -0.311 0.021 0.493 20 R N 0.247 120.742 120.500 -0.009 0.000 2.103 20 R HA -0.257 nan 4.340 nan 0.000 0.242 20 R C 0.853 177.206 176.300 0.088 0.000 1.142 20 R CA 0.819 56.946 56.100 0.044 0.000 0.960 20 R CB -1.041 29.255 30.300 -0.007 0.000 0.858 20 R HN -0.252 7.797 8.270 -0.111 0.154 0.439 21 S N 0.823 116.566 115.700 0.072 0.000 2.509 21 S HA -0.113 nan 4.470 nan 0.000 0.287 21 S C 1.138 175.852 174.600 0.190 0.000 1.248 21 S CA 0.505 58.776 58.200 0.118 0.000 1.089 21 S CB 0.483 63.753 63.200 0.117 0.000 0.900 21 S HN -0.666 7.636 8.310 0.003 0.010 0.496 22 L N 8.063 129.374 121.223 0.146 0.000 2.191 22 L HA -0.240 nan 4.340 nan 0.000 0.212 22 L C 1.620 178.568 176.870 0.129 0.000 1.103 22 L CA 2.946 57.871 54.840 0.141 0.000 0.769 22 L CB -0.274 41.842 42.059 0.095 0.000 0.908 22 L HN 0.740 9.039 8.230 0.115 0.000 0.438 23 Q N -1.817 118.060 119.800 0.129 0.000 2.123 23 Q HA -0.276 nan 4.340 nan 0.000 0.199 23 Q C 2.277 178.367 176.000 0.149 0.000 0.966 23 Q CA 2.901 58.769 55.803 0.108 0.000 0.845 23 Q CB -0.628 28.167 28.738 0.096 0.000 0.907 23 Q HN -0.278 8.030 8.270 0.126 0.038 0.439 24 F N 0.991 120.977 119.950 0.060 0.000 2.075 24 F HA -0.400 nan 4.527 nan 0.000 0.297 24 F C 1.154 177.012 175.800 0.096 0.000 1.113 24 F CA 3.026 61.073 58.000 0.077 0.000 1.218 24 F CB 0.210 39.261 39.000 0.084 0.000 0.984 24 F HN -0.819 7.575 8.300 0.333 0.106 0.472 25 R N -1.603 119.032 120.500 0.226 0.000 2.113 25 R HA -0.469 nan 4.340 nan 0.000 0.244 25 R C 2.661 178.947 176.300 -0.024 0.000 1.142 25 R CA 3.562 59.729 56.100 0.111 0.000 0.953 25 R CB -0.279 30.148 30.300 0.212 0.000 0.860 25 R HN -0.512 7.999 8.270 0.401 0.000 0.438 26 I N -2.613 117.955 120.570 -0.003 0.000 2.286 26 I HA -0.375 nan 4.170 nan 0.000 0.248 26 I C 2.113 178.187 176.117 -0.072 0.000 1.115 26 I CA 2.610 63.889 61.300 -0.034 0.000 1.392 26 I CB -1.281 36.707 38.000 -0.021 0.000 1.065 26 I HN -0.349 7.887 8.210 0.044 0.000 0.418 27 Q N -0.847 118.892 119.800 -0.101 0.000 2.167 27 Q HA -0.303 nan 4.340 nan 0.000 0.202 27 Q C 2.909 178.808 176.000 -0.169 0.000 0.970 27 Q CA 3.296 59.028 55.803 -0.119 0.000 0.855 27 Q CB -0.432 28.234 28.738 -0.119 0.000 0.911 27 Q HN -0.516 7.591 8.270 -0.092 0.108 0.438 28 Q N -0.859 118.775 119.800 -0.277 0.000 2.245 28 Q HA -0.156 nan 4.340 nan 0.000 0.201 28 Q C 2.719 178.600 176.000 -0.198 0.000 0.955 28 Q CA 1.958 57.596 55.803 -0.275 0.000 0.870 28 Q CB -0.287 28.221 28.738 -0.383 0.000 0.945 28 Q HN -0.175 7.792 8.270 -0.335 0.102 0.461 29 L N 0.563 121.698 121.223 -0.146 0.000 2.095 29 L HA -0.258 nan 4.340 nan 0.000 0.204 29 L C 1.954 178.776 176.870 -0.080 0.000 1.080 29 L CA 2.923 57.700 54.840 -0.105 0.000 0.759 29 L CB -0.110 41.910 42.059 -0.065 0.000 0.914 29 L HN 0.216 8.233 8.230 -0.138 0.130 0.439 30 E N -0.972 119.189 120.200 -0.066 0.000 2.150 30 E HA -0.377 nan 4.350 nan 0.000 0.193 30 E C 2.191 178.779 176.600 -0.020 0.000 0.985 30 E CA 3.105 59.480 56.400 -0.040 0.000 0.814 30 E CB -0.286 29.395 29.700 -0.031 0.000 0.752 30 E HN 0.275 8.483 8.360 -0.073 0.108 0.466 31 A N 0.152 122.961 122.820 -0.017 0.000 1.883 31 A HA -0.229 nan 4.320 nan 0.000 0.217 31 A C 1.863 179.461 177.584 0.023 0.000 1.186 31 A CA 3.070 55.141 52.037 0.057 0.000 0.624 31 A CB -0.790 18.242 19.000 0.054 0.000 0.822 31 A HN -0.156 7.950 8.150 -0.050 0.013 0.444 32 L N -1.733 119.458 121.223 -0.053 0.000 2.042 32 L HA -0.454 nan 4.340 nan 0.000 0.210 32 L C 1.686 178.492 176.870 -0.107 0.000 1.076 32 L CA 2.784 57.564 54.840 -0.099 0.000 0.749 32 L CB -0.284 41.706 42.059 -0.116 0.000 0.893 32 L HN -0.622 7.565 8.230 -0.072 0.000 0.432 33 Q N -1.393 118.363 119.800 -0.072 0.000 2.096 33 Q HA -0.409 nan 4.340 nan 0.000 0.204 33 Q C 2.191 178.148 176.000 -0.072 0.000 0.982 33 Q CA 3.711 59.480 55.803 -0.057 0.000 0.850 33 Q CB -0.165 28.549 28.738 -0.040 0.000 0.901 33 Q HN -0.313 7.846 8.270 -0.063 0.073 0.422 34 R N -2.492 117.971 120.500 -0.062 0.000 2.235 34 R HA -0.207 nan 4.340 nan 0.000 0.213 34 R C 2.337 178.493 176.300 -0.240 0.000 1.059 34 R CA 2.479 58.553 56.100 -0.043 0.000 0.997 34 R CB -0.661 29.695 30.300 0.093 0.000 0.884 34 R HN 0.037 8.213 8.270 -0.030 0.075 0.462 35 M N 1.655 120.913 119.600 -0.570 0.000 2.123 35 M HA -0.310 nan 4.480 nan 0.000 0.263 35 M C 1.761 177.813 176.300 -0.414 0.000 1.069 35 M CA 3.812 58.465 55.300 -1.077 0.000 1.133 35 M CB 0.126 32.158 32.600 -0.946 0.000 1.356 35 M HN -0.495 7.410 8.290 -0.390 0.151 0.415 36 I N -0.741 119.707 120.570 -0.202 0.000 2.142 36 I HA -0.605 nan 4.170 nan 0.000 0.240 36 I C 2.522 178.580 176.117 -0.099 0.000 1.078 36 I CA 3.856 65.097 61.300 -0.098 0.000 1.343 36 I CB -0.346 37.657 38.000 0.005 0.000 1.046 36 I HN -0.260 7.838 8.210 -0.187 0.000 0.405 37 N N -0.845 117.810 118.700 -0.074 0.000 2.223 37 N HA -0.205 nan 4.740 nan 0.000 0.185 37 N C 2.017 177.510 175.510 -0.027 0.000 1.016 37 N CA 2.574 55.603 53.050 -0.035 0.000 0.863 37 N CB -0.414 38.063 38.487 -0.017 0.000 0.983 37 N HN 0.025 8.356 8.380 -0.082 0.000 0.429 38 E N -2.579 117.599 120.200 -0.036 0.000 2.447 38 E HA 0.028 nan 4.350 nan 0.000 0.195 38 E C 0.325 176.930 176.600 0.008 0.000 1.028 38 E CA 1.147 57.557 56.400 0.016 0.000 0.876 38 E CB 0.655 30.417 29.700 0.102 0.000 0.885 38 E HN -0.287 7.906 8.360 -0.086 0.116 0.500 39 N N -1.864 116.811 118.700 -0.042 0.000 2.497 39 N HA 0.275 nan 4.740 nan 0.000 0.284 39 N C -0.343 175.123 175.510 -0.072 0.000 1.459 39 N CA -0.252 52.776 53.050 -0.036 0.000 0.899 39 N CB 0.346 38.816 38.487 -0.028 0.000 1.316 39 N HN -0.510 7.677 8.380 -0.084 0.143 0.500 40 L N 0.454 121.638 121.223 -0.066 0.000 2.046 40 L HA -0.449 nan 4.340 nan 0.000 0.208 40 L C 1.309 178.145 176.870 -0.056 0.000 1.077 40 L CA 4.293 59.089 54.840 -0.074 0.000 0.747 40 L CB -0.322 41.718 42.059 -0.033 0.000 0.896 40 L HN -0.155 8.047 8.230 -0.047 0.000 0.432 41 K N -1.667 118.715 120.400 -0.030 0.000 2.020 41 K HA -0.361 nan 4.320 nan 0.000 0.212 41 K C 2.413 179.001 176.600 -0.018 0.000 1.050 41 K CA 3.216 59.493 56.287 -0.016 0.000 0.929 41 K CB -0.877 31.621 32.500 -0.004 0.000 0.714 41 K HN 0.418 8.653 8.250 -0.025 0.000 0.443 42 S N 0.594 116.283 115.700 -0.019 0.000 2.368 42 S HA -0.251 nan 4.470 nan 0.000 0.225 42 S C 2.157 176.739 174.600 -0.031 0.000 1.030 42 S CA 3.610 61.804 58.200 -0.011 0.000 0.999 42 S CB -0.590 62.614 63.200 0.007 0.000 0.844 42 S HN -0.226 8.075 8.310 -0.016 0.000 0.459 43 I N 1.737 122.256 120.570 -0.085 0.000 2.163 43 I HA -0.579 nan 4.170 nan 0.000 0.243 43 I C 1.727 177.788 176.117 -0.094 0.000 1.085 43 I CA 4.290 65.498 61.300 -0.154 0.000 1.347 43 I CB -0.239 37.529 38.000 -0.387 0.000 1.044 43 I HN 0.078 8.231 8.210 -0.095 0.000 0.408 44 S N -0.347 115.311 115.700 -0.069 0.000 2.368 44 S HA -0.330 nan 4.470 nan 0.000 0.225 44 S C 2.624 177.224 174.600 -0.002 0.000 1.030 44 S CA 4.154 62.343 58.200 -0.018 0.000 0.999 44 S CB -0.659 62.545 63.200 0.006 0.000 0.844 44 S HN 0.354 8.618 8.310 -0.077 0.000 0.459 45 G N 0.741 109.535 108.800 -0.009 0.000 2.459 45 G HA2 -0.355 nan 3.960 nan 0.000 0.217 45 G HA3 -0.355 nan 3.960 nan 0.000 0.217 45 G C 0.473 175.358 174.900 -0.025 0.000 1.183 45 G CA 2.051 47.142 45.100 -0.014 0.000 0.776 45 G HN 0.232 8.332 8.290 -0.014 0.181 0.552 46 A N 1.644 124.465 122.820 0.002 0.000 1.940 46 A HA -0.213 nan 4.320 nan 0.000 0.219 46 A C 2.305 179.925 177.584 0.060 0.000 1.176 46 A CA 2.876 54.941 52.037 0.045 0.000 0.631 46 A CB -0.603 18.455 19.000 0.096 0.000 0.814 46 A HN 0.060 8.213 8.150 0.005 0.000 0.446 47 L N -2.159 119.092 121.223 0.047 0.000 2.109 47 L HA -0.237 nan 4.340 nan 0.000 0.207 47 L C 2.137 179.036 176.870 0.049 0.000 1.086 47 L CA 1.460 56.340 54.840 0.066 0.000 0.760 47 L CB -1.418 40.677 42.059 0.059 0.000 0.910 47 L HN -0.264 7.878 8.230 0.026 0.104 0.437 48 A N -0.340 122.492 122.820 0.021 0.000 1.877 48 A HA -0.368 nan 4.320 nan 0.000 0.216 48 A C 2.235 179.807 177.584 -0.020 0.000 1.186 48 A CA 3.543 55.587 52.037 0.012 0.000 0.620 48 A CB -0.938 18.064 19.000 0.004 0.000 0.822 48 A HN 0.384 8.444 8.150 0.013 0.097 0.443 49 S N -3.084 112.555 115.700 -0.101 0.000 2.453 49 S HA -0.319 nan 4.470 nan 0.000 0.231 49 S C 1.110 175.703 174.600 -0.011 0.000 1.005 49 S CA 3.251 61.314 58.200 -0.228 0.000 0.949 49 S CB -0.034 62.697 63.200 -0.783 0.000 0.774 49 S HN -0.226 8.015 8.310 -0.116 0.000 0.510 50 D N -0.725 119.742 120.400 0.112 0.000 2.259 50 D HA 0.062 nan 4.640 nan 0.000 0.216 50 D C 0.844 177.210 176.300 0.110 0.000 0.961 50 D CA 1.978 56.093 54.000 0.191 0.000 0.878 50 D CB 1.297 42.224 40.800 0.211 0.000 1.009 50 D HN -0.648 7.632 8.370 0.068 0.130 0.490 51 L N -4.170 117.104 121.223 0.086 0.000 3.184 51 L HA 0.299 nan 4.340 nan 0.000 0.283 51 L C -0.235 176.665 176.870 0.049 0.000 1.218 51 L CA -0.667 54.212 54.840 0.064 0.000 1.028 51 L CB 1.875 43.968 42.059 0.057 0.000 1.400 51 L HN 0.086 8.364 8.230 0.080 0.000 0.591 52 G N 0.161 108.992 108.800 0.052 0.000 2.295 52 G HA2 -0.494 nan 3.960 nan 0.000 0.287 52 G HA3 -0.494 nan 3.960 nan 0.000 0.287 52 G C -0.836 174.108 174.900 0.073 0.000 1.055 52 G CA 0.610 45.745 45.100 0.058 0.000 0.922 52 G HN 0.170 8.411 8.290 0.048 0.078 0.503 53 K N -0.359 120.084 120.400 0.073 0.000 2.098 53 K HA 0.276 nan 4.320 nan 0.000 0.261 53 K C -0.761 175.907 176.600 0.114 0.000 0.987 53 K CA -0.529 55.817 56.287 0.099 0.000 0.916 53 K CB 1.235 33.789 32.500 0.090 0.000 1.039 53 K HN -0.869 7.417 8.250 0.061 0.000 0.455 54 N N 2.451 121.248 118.700 0.162 0.000 2.459 54 N HA 0.208 nan 4.740 nan 0.000 0.288 54 N C 0.592 176.217 175.510 0.192 0.000 1.186 54 N CA -1.675 51.477 53.050 0.170 0.000 0.917 54 N CB 1.151 39.760 38.487 0.203 0.000 1.219 54 N HN -0.002 8.496 8.380 0.196 0.000 0.525 55 E N -0.188 120.114 120.200 0.171 0.000 2.169 55 E HA -0.493 nan 4.350 nan 0.000 0.202 55 E C 1.795 178.556 176.600 0.268 0.000 1.016 55 E CA 3.920 60.422 56.400 0.170 0.000 0.817 55 E CB -0.367 29.408 29.700 0.125 0.000 0.736 55 E HN 0.586 9.032 8.360 0.144 0.000 0.462 56 W N -0.216 121.177 121.300 0.156 0.000 2.381 56 W HA -0.230 nan 4.660 nan 0.000 0.301 56 W C 1.466 178.175 176.519 0.317 0.000 1.205 56 W CA 3.993 61.486 57.345 0.246 0.000 1.285 56 W CB 0.200 29.749 29.460 0.149 0.000 1.133 56 W HN -0.292 8.272 8.180 0.437 -0.121 0.521 57 T N -3.135 111.572 114.554 0.254 0.000 2.985 57 T HA -0.214 nan 4.350 nan 0.000 0.266 57 T C 2.532 177.265 174.700 0.055 0.000 1.076 57 T CA 3.271 65.405 62.100 0.056 0.000 1.135 57 T CB -0.732 68.254 68.868 0.197 0.000 0.890 57 T HN -0.445 8.297 8.240 0.407 -0.258 0.480 58 S N 4.016 119.777 115.700 0.103 0.000 2.338 58 S HA -0.255 nan 4.470 nan 0.000 0.218 58 S C 1.326 175.935 174.600 0.015 0.000 1.032 58 S CA 4.074 62.315 58.200 0.069 0.000 0.999 58 S CB -0.198 63.040 63.200 0.063 0.000 0.905 58 S HN 0.064 8.442 8.310 0.151 0.022 0.439 59 Y N 2.885 123.109 120.300 -0.126 0.000 2.062 59 Y HA -0.460 nan 4.550 nan 0.000 0.272 59 Y C 1.863 177.505 175.900 -0.430 0.000 1.117 59 Y CA 4.378 62.305 58.100 -0.288 0.000 1.095 59 Y CB 0.162 38.421 38.460 -0.335 0.000 0.985 59 Y HN -0.285 8.103 8.280 0.179 0.000 0.479 60 Y N -4.279 115.919 120.300 -0.171 0.000 2.384 60 Y HA -0.385 nan 4.550 nan 0.000 0.289 60 Y C 1.677 177.397 175.900 -0.300 0.000 1.152 60 Y CA 3.150 61.043 58.100 -0.345 0.000 1.258 60 Y CB -0.385 37.778 38.460 -0.495 0.000 0.979 60 Y HN -0.360 7.963 8.280 0.071 0.000 0.549 61 E N -3.072 117.085 120.200 -0.071 0.000 2.251 61 E HA -0.074 nan 4.350 nan 0.000 0.194 61 E C 1.194 177.867 176.600 0.122 0.000 0.964 61 E CA 1.822 58.265 56.400 0.072 0.000 0.868 61 E CB 0.915 30.675 29.700 0.099 0.000 0.828 61 E HN -0.364 7.916 8.360 -0.083 0.030 0.481 62 E N -0.590 119.634 120.200 0.040 0.000 2.872 62 E HA 0.113 nan 4.350 nan 0.000 0.221 62 E C 2.094 178.684 176.600 -0.016 0.000 1.119 62 E CA 1.318 57.778 56.400 0.100 0.000 1.048 62 E CB 1.473 31.292 29.700 0.199 0.000 2.574 62 E HN -0.248 8.083 8.360 -0.048 0.000 0.568 63 V N 1.708 121.562 119.914 -0.100 0.000 2.311 63 V HA -0.429 nan 4.120 nan 0.000 0.256 63 V C 1.846 177.671 176.094 -0.448 0.000 1.077 63 V CA 4.169 66.342 62.300 -0.212 0.000 1.067 63 V CB -0.808 30.803 31.823 -0.353 0.000 0.659 63 V HN -0.300 7.837 8.190 -0.089 0.000 0.451 64 A N -2.708 119.582 122.820 -0.882 0.000 2.067 64 A HA -0.293 nan 4.320 nan 0.000 0.219 64 A C 2.107 179.309 177.584 -0.637 0.000 1.158 64 A CA 2.794 54.211 52.037 -1.032 0.000 0.661 64 A CB -0.572 17.603 19.000 -1.376 0.000 0.801 64 A HN 0.214 7.702 8.150 -0.898 0.124 0.452 65 H N -2.038 116.856 119.070 -0.294 0.000 2.415 65 H HA -0.208 nan 4.556 nan 0.000 0.297 65 H C 2.397 177.616 175.328 -0.182 0.000 1.048 65 H CA 4.082 59.994 56.048 -0.226 0.000 1.365 65 H CB 0.083 29.706 29.762 -0.233 0.000 1.421 65 H HN 0.025 7.886 8.280 -0.447 0.151 0.533 66 V N 1.140 121.040 119.914 -0.022 0.000 2.343 66 V HA -0.354 nan 4.120 nan 0.000 0.247 66 V C 1.571 177.638 176.094 -0.045 0.000 1.051 66 V CA 4.127 66.415 62.300 -0.019 0.000 1.036 66 V CB -0.841 31.012 31.823 0.050 0.000 0.654 66 V HN -0.468 7.715 8.190 -0.011 0.000 0.451 67 L N -2.734 118.437 121.223 -0.086 0.000 2.191 67 L HA -0.411 nan 4.340 nan 0.000 0.212 67 L C 2.151 178.972 176.870 -0.083 0.000 1.103 67 L CA 3.465 58.251 54.840 -0.090 0.000 0.769 67 L CB -0.436 41.543 42.059 -0.133 0.000 0.908 67 L HN -0.406 7.744 8.230 -0.132 0.000 0.438 68 E N -0.746 119.395 120.200 -0.098 0.000 2.112 68 E HA -0.328 nan 4.350 nan 0.000 0.190 68 E C 1.986 178.560 176.600 -0.044 0.000 0.979 68 E CA 3.126 59.483 56.400 -0.071 0.000 0.814 68 E CB -0.261 29.395 29.700 -0.074 0.000 0.762 68 E HN -0.609 7.545 8.360 -0.126 0.130 0.460 69 E N 1.017 121.190 120.200 -0.046 0.000 2.031 69 E HA -0.287 nan 4.350 nan 0.000 0.193 69 E C 2.179 178.788 176.600 0.016 0.000 0.994 69 E CA 2.913 59.305 56.400 -0.013 0.000 0.800 69 E CB -0.317 29.365 29.700 -0.031 0.000 0.752 69 E HN -0.601 7.646 8.360 -0.063 0.075 0.447 70 L N -1.604 119.614 121.223 -0.009 0.000 2.013 70 L HA -0.457 nan 4.340 nan 0.000 0.212 70 L C 2.002 178.853 176.870 -0.031 0.000 1.073 70 L CA 3.422 58.253 54.840 -0.015 0.000 0.753 70 L CB -0.228 41.812 42.059 -0.031 0.000 0.890 70 L HN 0.190 8.406 8.230 -0.023 0.000 0.432 71 D N -2.336 118.041 120.400 -0.038 0.000 2.144 71 D HA -0.253 nan 4.640 nan 0.000 0.199 71 D C 2.271 178.531 176.300 -0.066 0.000 0.984 71 D CA 3.598 57.568 54.000 -0.051 0.000 0.834 71 D CB 0.127 40.901 40.800 -0.044 0.000 0.955 71 D HN -0.425 7.917 8.370 -0.037 0.005 0.465 72 T N 1.690 116.219 114.554 -0.041 0.000 2.732 72 T HA -0.180 nan 4.350 nan 0.000 0.261 72 T C 1.923 176.523 174.700 -0.167 0.000 1.040 72 T CA 4.623 66.694 62.100 -0.049 0.000 1.145 72 T CB -0.372 68.529 68.868 0.054 0.000 0.866 72 T HN -0.228 7.896 8.240 -0.018 0.106 0.427 73 T N 2.119 116.628 114.554 -0.075 0.000 2.746 73 T HA -0.307 nan 4.350 nan 0.000 0.267 73 T C 1.771 176.284 174.700 -0.313 0.000 1.039 73 T CA 4.127 66.100 62.100 -0.211 0.000 1.142 73 T CB -0.838 68.151 68.868 0.202 0.000 0.866 73 T HN 0.058 8.321 8.240 0.038 0.000 0.444 74 I N 0.536 121.003 120.570 -0.171 0.000 2.208 74 I HA -0.476 nan 4.170 nan 0.000 0.245 74 I C 2.118 178.106 176.117 -0.215 0.000 1.097 74 I CA 3.162 64.371 61.300 -0.153 0.000 1.363 74 I CB -0.102 37.840 38.000 -0.097 0.000 1.051 74 I HN 0.108 8.251 8.210 -0.110 0.000 0.413 75 K N -1.817 118.438 120.400 -0.242 0.000 2.116 75 K HA -0.147 nan 4.320 nan 0.000 0.203 75 K C 1.518 177.892 176.600 -0.376 0.000 1.052 75 K CA 2.674 58.813 56.287 -0.246 0.000 0.952 75 K CB 0.455 32.846 32.500 -0.182 0.000 0.729 75 K HN -0.711 7.399 8.250 -0.221 0.008 0.446 76 E N -2.042 117.777 120.200 -0.635 0.000 2.474 76 E HA 0.060 nan 4.350 nan 0.000 0.195 76 E C 1.376 177.174 176.600 -1.335 0.000 1.039 76 E CA 0.048 55.851 56.400 -0.996 0.000 0.881 76 E CB 0.691 29.632 29.700 -1.265 0.000 0.970 76 E HN -0.238 7.736 8.360 -0.643 0.000 0.486 77 L N 1.297 121.971 121.223 -0.916 0.000 1.990 77 L HA -0.229 nan 4.340 nan 0.000 0.213 77 L C -1.474 175.189 176.870 -0.345 0.000 1.072 77 L CA 5.673 60.178 54.840 -0.559 0.000 0.755 77 L CB -2.091 39.829 42.059 -0.231 0.000 0.889 77 L HN 0.136 7.900 8.230 -0.693 0.051 0.432 78 P HA -0.290 nan 4.420 nan 0.000 0.216 78 P C 1.346 178.573 177.300 -0.122 0.000 1.157 78 P CA 3.352 66.368 63.100 -0.139 0.000 0.880 78 P CB -0.720 30.908 31.700 -0.121 0.000 0.791 79 D N -3.442 116.848 120.400 -0.183 0.000 2.144 79 D HA -0.195 nan 4.640 nan 0.000 0.200 79 D C 2.148 178.456 176.300 0.013 0.000 0.978 79 D CA 2.961 56.907 54.000 -0.090 0.000 0.833 79 D CB -0.658 40.079 40.800 -0.106 0.000 0.961 79 D HN -0.434 7.768 8.370 -0.279 0.000 0.470 80 W N -0.658 120.485 121.300 -0.262 0.000 2.388 80 W HA -0.119 nan 4.660 nan 0.000 0.294 80 W C 0.911 177.196 176.519 -0.390 0.000 1.212 80 W CA 0.855 57.931 57.345 -0.447 0.000 1.271 80 W CB -0.959 27.953 29.460 -0.913 0.000 1.126 80 W HN -0.404 7.523 8.180 -0.273 0.090 0.535 81 A N -4.368 118.421 122.820 -0.052 0.000 2.014 81 A HA -0.087 nan 4.320 nan 0.000 0.218 81 A C 0.259 177.904 177.584 0.102 0.000 1.163 81 A CA 1.125 53.228 52.037 0.110 0.000 0.652 81 A CB -0.192 18.874 19.000 0.110 0.000 0.808 81 A HN -0.383 7.604 8.150 -0.085 0.113 0.449 82 E N -0.578 119.656 120.200 0.057 0.000 2.437 82 E HA -0.195 nan 4.350 nan 0.000 0.263 82 E C -0.976 175.657 176.600 0.054 0.000 1.030 82 E CA 0.234 56.658 56.400 0.041 0.000 0.934 82 E CB 0.188 29.899 29.700 0.019 0.000 0.943 82 E HN -0.737 7.514 8.360 0.034 0.129 0.444 83 D N 1.423 121.834 120.400 0.017 0.000 2.443 83 D HA -0.088 nan 4.640 nan 0.000 0.239 83 D C -0.755 175.571 176.300 0.044 0.000 1.136 83 D CA 0.805 54.812 54.000 0.012 0.000 0.879 83 D CB 0.439 41.063 40.800 -0.293 0.000 1.195 83 D HN -0.137 8.226 8.370 -0.010 0.000 0.443 84 E N 3.001 123.280 120.200 0.131 0.000 2.081 84 E HA 0.426 nan 4.350 nan 0.000 0.276 84 E C -1.868 174.827 176.600 0.158 0.000 0.950 84 E CA -3.108 53.364 56.400 0.120 0.000 0.776 84 E CB 1.405 31.171 29.700 0.110 0.000 1.094 84 E HN 0.234 8.601 8.360 0.194 0.110 0.402 85 P HA 0.016 nan 4.420 nan 0.000 0.268 85 P C -1.389 175.976 177.300 0.108 0.000 1.205 85 P CA 0.085 63.266 63.100 0.134 0.000 0.771 85 P CB 0.399 32.150 31.700 0.085 0.000 0.858 86 V N 2.738 122.715 119.914 0.105 0.000 2.715 86 V HA 0.148 nan 4.120 nan 0.000 0.310 86 V C -0.346 175.777 176.094 0.050 0.000 1.054 86 V CA -1.746 60.593 62.300 0.066 0.000 0.928 86 V CB 2.947 34.801 31.823 0.053 0.000 1.007 86 V HN -0.141 8.124 8.190 0.126 0.000 0.437 87 A N 4.998 127.839 122.820 0.035 0.000 2.520 87 A HA 0.010 nan 4.320 nan 0.000 0.245 87 A C -0.260 177.338 177.584 0.024 0.000 1.072 87 A CA 0.561 52.615 52.037 0.028 0.000 0.761 87 A CB 0.241 19.253 19.000 0.020 0.000 1.004 87 A HN 0.158 8.327 8.150 0.032 0.000 0.499 88 K N 1.257 121.672 120.400 0.025 0.000 2.126 88 K HA 0.297 nan 4.320 nan 0.000 0.257 88 K C 0.097 176.706 176.600 0.015 0.000 1.007 88 K CA -0.183 56.117 56.287 0.021 0.000 0.928 88 K CB 1.115 33.631 32.500 0.026 0.000 1.013 88 K HN -0.056 8.210 8.250 0.027 0.000 0.473 89 T N -0.202 114.359 114.554 0.012 0.000 2.937 89 T HA 0.421 nan 4.350 nan 0.000 0.283 89 T C 1.408 176.116 174.700 0.013 0.000 1.012 89 T CA -2.215 59.890 62.100 0.009 0.000 0.997 89 T CB 1.849 70.719 68.868 0.004 0.000 1.136 89 T HN 0.347 8.594 8.240 0.012 0.000 0.551 90 R N 0.290 120.797 120.500 0.011 0.000 2.083 90 R HA -0.264 nan 4.340 nan 0.000 0.237 90 R C 2.593 178.905 176.300 0.019 0.000 1.137 90 R CA 3.240 59.348 56.100 0.014 0.000 0.951 90 R CB -0.915 29.392 30.300 0.012 0.000 0.851 90 R HN 0.597 8.872 8.270 0.009 0.000 0.434 91 Q N -4.430 115.381 119.800 0.017 0.000 2.437 91 Q HA -0.124 nan 4.340 nan 0.000 0.210 91 Q C -0.032 175.988 176.000 0.032 0.000 0.972 91 Q CA 2.095 57.913 55.803 0.025 0.000 0.903 91 Q CB -0.487 28.261 28.738 0.015 0.000 0.967 91 Q HN 0.229 8.506 8.270 0.012 0.000 0.486 92 T N -7.483 107.086 114.554 0.024 0.000 3.132 92 T HA 0.391 nan 4.350 nan 0.000 0.274 92 T C 1.506 176.224 174.700 0.030 0.000 1.011 92 T CA -1.557 60.559 62.100 0.027 0.000 0.899 92 T CB 0.528 69.405 68.868 0.014 0.000 1.089 92 T HN -0.437 7.646 8.240 0.019 0.169 0.543 93 Q N 2.662 122.479 119.800 0.029 0.000 2.182 93 Q HA -0.475 nan 4.340 nan 0.000 0.213 93 Q C 1.242 177.261 176.000 0.031 0.000 1.000 93 Q CA 4.244 60.064 55.803 0.028 0.000 0.889 93 Q CB -0.498 28.254 28.738 0.024 0.000 0.932 93 Q HN -0.557 7.730 8.270 0.027 0.000 0.415 94 Q N -4.705 115.115 119.800 0.034 0.000 2.398 94 Q HA -0.061 nan 4.340 nan 0.000 0.204 94 Q C 0.455 176.480 176.000 0.041 0.000 0.932 94 Q CA 0.229 56.053 55.803 0.035 0.000 0.916 94 Q CB -0.284 28.473 28.738 0.032 0.000 1.024 94 Q HN 0.281 8.552 8.270 0.036 0.020 0.504 95 D N 0.759 121.185 120.400 0.044 0.000 2.411 95 D HA 0.102 nan 4.640 nan 0.000 0.251 95 D C -0.643 175.689 176.300 0.053 0.000 1.201 95 D CA -0.171 53.856 54.000 0.045 0.000 0.996 95 D CB 1.050 41.871 40.800 0.036 0.000 1.101 95 D HN -0.319 7.917 8.370 0.041 0.159 0.504 96 D N 0.472 120.910 120.400 0.063 0.000 2.233 96 D HA 0.356 nan 4.640 nan 0.000 0.240 96 D C -1.126 175.207 176.300 0.055 0.000 1.074 96 D CA 0.043 54.108 54.000 0.109 0.000 0.838 96 D CB 1.802 42.713 40.800 0.185 0.000 1.124 96 D HN 0.437 8.840 8.370 0.054 0.000 0.475 97 L N 2.392 123.662 121.223 0.077 0.000 2.376 97 L HA 0.896 nan 4.340 nan 0.000 0.275 97 L C -1.698 175.229 176.870 0.096 0.000 0.987 97 L CA -0.795 54.041 54.840 -0.007 0.000 0.828 97 L CB 1.488 43.550 42.059 0.006 0.000 1.249 97 L HN 0.403 8.707 8.230 0.124 0.000 0.409 98 Y N -0.988 119.334 120.300 0.037 0.000 2.689 98 Y HA 0.672 nan 4.550 nan 0.000 0.333 98 Y C -3.077 172.858 175.900 0.058 0.000 1.208 98 Y CA -1.843 56.286 58.100 0.049 0.000 1.055 98 Y CB 2.495 40.992 38.460 0.061 0.000 1.304 98 Y HN 0.667 8.713 8.280 -0.389 0.000 0.455 99 I N -0.359 120.427 120.570 0.361 0.000 2.389 99 I HA 0.437 nan 4.170 nan 0.000 0.288 99 I C -1.929 174.412 176.117 0.373 0.000 0.999 99 I CA -1.165 60.282 61.300 0.245 0.000 1.129 99 I CB 2.480 40.547 38.000 0.112 0.000 1.288 99 I HN 0.538 8.857 8.210 0.377 0.117 0.444 100 H N 9.476 128.703 119.070 0.262 0.000 2.519 100 H HA 0.381 nan 4.556 nan 0.000 0.316 100 H C -1.646 173.765 175.328 0.139 0.000 1.065 100 H CA -1.827 54.368 56.048 0.245 0.000 1.264 100 H CB 2.002 31.955 29.762 0.318 0.000 1.413 100 H HN 0.953 9.447 8.280 0.357 0.000 0.465 101 S N 6.583 122.153 115.700 -0.218 0.000 2.554 101 S HA 0.412 nan 4.470 nan 0.000 0.278 101 S C -0.695 173.751 174.600 -0.255 0.000 1.242 101 S CA -0.147 57.962 58.200 -0.151 0.000 1.051 101 S CB 1.315 64.547 63.200 0.053 0.000 0.986 101 S HN 0.534 8.730 8.310 -0.189 0.000 0.502 102 E N 1.205 121.355 120.200 -0.083 0.000 2.352 102 E HA 0.477 nan 4.350 nan 0.000 0.280 102 E C -2.920 173.727 176.600 0.078 0.000 0.930 102 E CA -2.917 53.502 56.400 0.032 0.000 0.765 102 E CB 0.858 30.660 29.700 0.170 0.000 1.219 102 E HN 0.190 8.510 8.360 -0.067 0.000 0.434 103 P HA -0.078 nan 4.420 nan 0.000 0.267 103 P C -1.069 176.318 177.300 0.145 0.000 1.201 103 P CA 0.635 63.829 63.100 0.157 0.000 0.775 103 P CB 0.667 32.567 31.700 0.333 0.000 0.854 104 L N -1.352 119.891 121.223 0.032 0.000 2.249 104 L HA -0.012 nan 4.340 nan 0.000 0.207 104 L C 0.606 177.346 176.870 -0.218 0.000 1.090 104 L CA 0.903 55.735 54.840 -0.013 0.000 0.802 104 L CB 0.876 42.952 42.059 0.028 0.000 0.947 104 L HN 0.314 8.822 8.230 0.011 -0.271 0.453 105 G N -2.681 105.776 108.800 -0.572 0.000 1.781 105 G HA2 -0.209 nan 3.960 nan 0.000 0.082 105 G HA3 -0.209 nan 3.960 nan 0.000 0.082 105 G C -2.338 172.019 174.900 -0.905 0.000 0.919 105 G CA -0.359 43.883 45.100 -1.431 0.000 1.202 105 G HN -0.383 8.027 8.290 -0.380 -0.347 0.393 106 V N 2.906 122.575 119.914 -0.409 0.000 2.370 106 V HA 0.627 nan 4.120 nan 0.000 0.283 106 V C -1.151 174.980 176.094 0.061 0.000 1.023 106 V CA -0.459 61.778 62.300 -0.106 0.000 0.857 106 V CB 1.021 32.853 31.823 0.015 0.000 0.985 106 V HN -0.083 8.254 8.190 -0.338 -0.350 0.443 107 V N 7.311 127.238 119.914 0.021 0.000 2.417 107 V HA 0.714 nan 4.120 nan 0.000 0.291 107 V C -1.631 174.385 176.094 -0.131 0.000 1.024 107 V CA -1.620 60.672 62.300 -0.013 0.000 0.861 107 V CB 1.613 33.370 31.823 -0.110 0.000 0.985 107 V HN 0.873 9.058 8.190 -0.009 0.000 0.436 108 L N 7.732 128.776 121.223 -0.298 0.000 2.282 108 L HA 0.785 nan 4.340 nan 0.000 0.288 108 L C -2.194 174.522 176.870 -0.257 0.000 1.033 108 L CA -0.864 53.685 54.840 -0.485 0.000 0.807 108 L CB 2.099 43.503 42.059 -1.090 0.000 1.209 108 L HN 0.232 8.322 8.230 -0.232 0.000 0.423 109 V N 7.517 127.309 119.914 -0.203 0.000 2.357 109 V HA 0.556 nan 4.120 nan 0.000 0.284 109 V C -1.324 174.700 176.094 -0.117 0.000 1.018 109 V CA -1.005 61.203 62.300 -0.153 0.000 0.841 109 V CB 1.451 33.164 31.823 -0.183 0.000 0.991 109 V HN 0.523 8.591 8.190 -0.202 0.000 0.437 110 I N 7.709 128.232 120.570 -0.078 0.000 2.330 110 I HA 0.582 nan 4.170 nan 0.000 0.289 110 I C -1.070 174.972 176.117 -0.125 0.000 1.001 110 I CA -1.188 60.089 61.300 -0.039 0.000 1.193 110 I CB 1.405 39.480 38.000 0.124 0.000 1.345 110 I HN 0.778 8.949 8.210 -0.064 0.000 0.461 111 G N 5.441 114.181 108.800 -0.100 0.000 2.461 111 G HA2 0.344 nan 3.960 nan 0.000 0.329 111 G HA3 0.344 nan 3.960 nan 0.000 0.329 111 G C -2.574 172.256 174.900 -0.116 0.000 1.170 111 G CA -1.749 43.280 45.100 -0.119 0.000 0.935 111 G HN 0.062 8.318 8.290 -0.056 0.000 0.492 112 A N -0.701 122.036 122.820 -0.138 0.000 2.294 112 A HA 0.433 nan 4.320 nan 0.000 0.330 112 A C 0.409 177.940 177.584 -0.089 0.000 1.133 112 A CA -1.884 50.044 52.037 -0.182 0.000 0.836 112 A CB 1.977 20.780 19.000 -0.329 0.000 1.190 112 A HN 0.047 8.124 8.150 -0.121 0.000 0.492 113 W N -0.420 120.877 121.300 -0.005 0.000 2.436 113 W HA -0.233 nan 4.660 nan 0.000 0.284 113 W C -1.030 175.485 176.519 -0.005 0.000 1.225 113 W CA 1.354 58.702 57.345 0.005 0.000 1.271 113 W CB -1.134 28.322 29.460 -0.008 0.000 1.114 113 W HN 0.403 8.421 8.180 -0.270 0.000 0.559 114 N N -1.609 116.792 118.700 -0.499 0.000 2.205 114 N HA -0.354 nan 4.740 nan 0.000 0.186 114 N C -1.301 173.926 175.510 -0.471 0.000 1.015 114 N CA 2.149 54.933 53.050 -0.445 0.000 0.862 114 N CB -0.945 37.144 38.487 -0.663 0.000 0.986 114 N HN -0.337 7.334 8.380 -1.182 0.000 0.429 115 Y N -3.162 117.122 120.300 -0.027 0.000 2.592 115 Y HA 0.378 nan 4.550 nan 0.000 0.354 115 Y C -2.151 173.784 175.900 0.057 0.000 1.063 115 Y CA -3.596 54.523 58.100 0.032 0.000 1.205 115 Y CB 0.929 39.389 38.460 0.001 0.000 1.106 115 Y HN -0.853 7.400 8.280 -0.027 0.011 0.649 116 P HA -0.220 nan 4.420 nan 0.000 0.220 116 P C -0.547 176.866 177.300 0.189 0.000 1.148 116 P CA 2.523 65.730 63.100 0.177 0.000 0.803 116 P CB 0.082 31.899 31.700 0.194 0.000 0.782 117 F N -1.465 118.542 119.950 0.094 0.000 2.188 117 F HA -0.051 nan 4.527 nan 0.000 0.289 117 F C 0.805 176.635 175.800 0.050 0.000 1.082 117 F CA 1.974 60.009 58.000 0.059 0.000 1.282 117 F CB 1.356 40.384 39.000 0.046 0.000 1.060 117 F HN -0.587 8.099 8.300 0.368 -0.166 0.493 118 N N 0.339 119.097 118.700 0.097 0.000 2.084 118 N HA -0.302 nan 4.740 nan 0.000 0.190 118 N C 2.280 177.774 175.510 -0.027 0.000 1.030 118 N CA 3.732 56.776 53.050 -0.009 0.000 0.849 118 N CB 0.213 38.748 38.487 0.080 0.000 1.012 118 N HN -0.324 8.576 8.380 0.322 -0.327 0.423 119 L N -4.634 116.615 121.223 0.043 0.000 2.642 119 L HA -0.264 nan 4.340 nan 0.000 0.236 119 L C -0.021 176.820 176.870 -0.048 0.000 1.169 119 L CA 2.001 56.864 54.840 0.038 0.000 0.851 119 L CB -0.637 41.451 42.059 0.048 0.000 0.968 119 L HN -0.106 8.188 8.230 0.106 0.000 0.453 120 T N -5.574 108.914 114.554 -0.110 0.000 3.151 120 T HA 0.138 nan 4.350 nan 0.000 0.239 120 T C 1.961 176.538 174.700 -0.206 0.000 0.979 120 T CA 1.358 63.370 62.100 -0.147 0.000 1.194 120 T CB 1.576 70.367 68.868 -0.128 0.000 0.982 120 T HN -0.834 7.250 8.240 -0.142 0.071 0.428 121 I N 2.156 122.519 120.570 -0.346 0.000 2.394 121 I HA -0.291 nan 4.170 nan 0.000 0.251 121 I C 1.519 177.493 176.117 -0.239 0.000 1.136 121 I CA 1.070 62.135 61.300 -0.393 0.000 1.425 121 I CB -1.886 35.647 38.000 -0.778 0.000 1.079 121 I HN -0.009 7.930 8.210 -0.452 0.000 0.425 122 Q N 0.201 119.913 119.800 -0.147 0.000 2.046 122 Q HA -0.160 nan 4.340 nan 0.000 0.200 122 Q C -0.799 175.285 176.000 0.141 0.000 0.975 122 Q CA 5.433 61.248 55.803 0.022 0.000 0.836 122 Q CB -1.421 27.381 28.738 0.107 0.000 0.896 122 Q HN -0.076 7.987 8.270 -0.172 0.104 0.428 123 P HA -0.223 nan 4.420 nan 0.000 0.218 123 P C 1.173 178.401 177.300 -0.121 0.000 1.149 123 P CA 2.577 65.720 63.100 0.071 0.000 0.817 123 P CB -0.346 31.212 31.700 -0.237 0.000 0.785 124 M N -1.416 118.074 119.600 -0.183 0.000 2.149 124 M HA -0.410 nan 4.480 nan 0.000 0.261 124 M C 1.699 177.892 176.300 -0.179 0.000 1.064 124 M CA 3.775 58.928 55.300 -0.245 0.000 1.102 124 M CB -0.054 32.421 32.600 -0.208 0.000 1.369 124 M HN -0.612 7.573 8.290 -0.151 0.014 0.408 125 V N -1.596 118.269 119.914 -0.081 0.000 2.282 125 V HA -0.455 nan 4.120 nan 0.000 0.249 125 V C 1.912 178.051 176.094 0.076 0.000 1.057 125 V CA 4.980 67.270 62.300 -0.016 0.000 1.032 125 V CB -1.377 30.458 31.823 0.021 0.000 0.645 125 V HN -0.201 7.839 8.190 -0.067 0.110 0.447 126 G N -2.564 106.334 108.800 0.164 0.000 2.443 126 G HA2 -0.297 nan 3.960 nan 0.000 0.219 126 G HA3 -0.297 nan 3.960 nan 0.000 0.219 126 G C 0.350 175.388 174.900 0.229 0.000 1.131 126 G CA 1.783 47.083 45.100 0.333 0.000 0.775 126 G HN 0.168 8.559 8.290 0.168 0.000 0.547 127 A N 1.374 124.069 122.820 -0.208 0.000 1.929 127 A HA -0.086 nan 4.320 nan 0.000 0.216 127 A C 1.928 179.471 177.584 -0.068 0.000 1.176 127 A CA 2.820 54.609 52.037 -0.414 0.000 0.628 127 A CB -0.587 17.952 19.000 -0.768 0.000 0.816 127 A HN -0.531 7.315 8.150 -0.283 0.134 0.444 128 V N -1.508 118.380 119.914 -0.043 0.000 2.453 128 V HA -0.337 nan 4.120 nan 0.000 0.247 128 V C 2.554 178.734 176.094 0.144 0.000 1.048 128 V CA 3.917 66.228 62.300 0.019 0.000 1.049 128 V CB -1.139 30.562 31.823 -0.203 0.000 0.672 128 V HN 0.212 8.341 8.190 -0.103 0.000 0.457 129 A N -0.725 122.208 122.820 0.188 0.000 2.015 129 A HA -0.237 nan 4.320 nan 0.000 0.219 129 A C 0.735 178.598 177.584 0.466 0.000 1.163 129 A CA 3.030 55.266 52.037 0.332 0.000 0.646 129 A CB -0.487 18.780 19.000 0.444 0.000 0.806 129 A HN -0.063 8.177 8.150 0.149 0.000 0.448 130 A N -5.838 117.175 122.820 0.322 0.000 2.337 130 A HA 0.088 nan 4.320 nan 0.000 0.227 130 A C -0.223 177.459 177.584 0.162 0.000 1.259 130 A CA -1.043 51.066 52.037 0.120 0.000 0.870 130 A CB -0.618 18.311 19.000 -0.118 0.000 0.927 130 A HN -0.732 7.441 8.150 0.250 0.127 0.497 131 G N -1.964 106.991 108.800 0.257 0.000 2.198 131 G HA2 -0.455 nan 3.960 nan 0.000 0.260 131 G HA3 -0.455 nan 3.960 nan 0.000 0.260 131 G C -0.750 174.357 174.900 0.345 0.000 1.025 131 G CA 0.349 45.633 45.100 0.306 0.000 0.769 131 G HN -0.398 7.883 8.290 0.281 0.177 0.507 132 N N 0.806 119.660 118.700 0.256 0.000 2.476 132 N HA 0.588 nan 4.740 nan 0.000 0.276 132 N C -1.198 174.460 175.510 0.247 0.000 1.204 132 N CA -0.397 52.752 53.050 0.165 0.000 0.974 132 N CB 2.419 40.909 38.487 0.005 0.000 1.204 132 N HN -0.601 7.888 8.380 0.218 0.023 0.543 133 A N -0.230 122.656 122.820 0.110 0.000 2.301 133 A HA 0.558 nan 4.320 nan 0.000 0.312 133 A C -2.010 175.635 177.584 0.101 0.000 1.182 133 A CA -0.879 51.214 52.037 0.094 0.000 0.826 133 A CB 1.886 20.915 19.000 0.047 0.000 1.134 133 A HN 0.794 8.902 8.150 -0.070 0.000 0.501 134 V N 2.411 122.451 119.914 0.209 0.000 2.604 134 V HA 0.734 nan 4.120 nan 0.000 0.305 134 V C -1.404 174.751 176.094 0.103 0.000 1.043 134 V CA -1.288 61.084 62.300 0.120 0.000 0.888 134 V CB 2.412 34.286 31.823 0.085 0.000 0.995 134 V HN -0.077 8.302 8.190 0.316 0.000 0.429 135 I N 4.873 125.458 120.570 0.025 0.000 2.382 135 I HA 0.511 nan 4.170 nan 0.000 0.285 135 I C -1.386 174.705 176.117 -0.043 0.000 1.007 135 I CA -1.185 60.130 61.300 0.025 0.000 1.142 135 I CB 1.674 39.719 38.000 0.075 0.000 1.289 135 I HN 0.647 8.840 8.210 -0.029 0.000 0.453 136 L N 8.173 129.387 121.223 -0.016 0.000 2.305 136 L HA 0.510 nan 4.340 nan 0.000 0.281 136 L C -1.367 175.488 176.870 -0.025 0.000 1.085 136 L CA -1.044 53.773 54.840 -0.040 0.000 0.813 136 L CB -0.619 41.424 42.059 -0.026 0.000 1.157 136 L HN 0.586 8.829 8.230 0.022 0.000 0.436 137 K N 5.859 126.236 120.400 -0.039 0.000 2.530 137 K HA 0.544 nan 4.320 nan 0.000 0.230 137 K C -2.871 173.728 176.600 -0.002 0.000 1.002 137 K CA -4.020 52.259 56.287 -0.013 0.000 1.014 137 K CB 1.004 33.491 32.500 -0.021 0.000 1.286 137 K HN 0.859 9.072 8.250 -0.062 0.000 0.480 138 P HA 0.047 nan 4.420 nan 0.000 0.272 138 P C -1.361 175.970 177.300 0.050 0.000 1.223 138 P CA -0.675 62.443 63.100 0.031 0.000 0.784 138 P CB 0.705 32.432 31.700 0.045 0.000 0.923 139 S N 0.304 116.047 115.700 0.072 0.000 2.531 139 S HA -0.118 nan 4.470 nan 0.000 0.279 139 S C 0.555 175.216 174.600 0.102 0.000 1.305 139 S CA -0.683 57.583 58.200 0.110 0.000 1.058 139 S CB 1.089 64.394 63.200 0.177 0.000 0.899 139 S HN 0.210 8.562 8.310 0.070 0.000 0.493 140 E N 5.433 125.684 120.200 0.085 0.000 2.216 140 E HA -0.148 nan 4.350 nan 0.000 0.192 140 E C 1.124 177.744 176.600 0.035 0.000 0.988 140 E CA 2.035 58.464 56.400 0.048 0.000 0.834 140 E CB -0.388 29.333 29.700 0.035 0.000 0.772 140 E HN 0.448 8.862 8.360 0.091 0.000 0.479 141 V N -0.194 119.758 119.914 0.063 0.000 2.332 141 V HA -0.251 nan 4.120 nan 0.000 0.248 141 V C 1.621 177.716 176.094 0.003 0.000 1.055 141 V CA 2.844 65.140 62.300 -0.007 0.000 1.038 141 V CB -0.642 31.127 31.823 -0.090 0.000 0.651 141 V HN -0.585 7.642 8.190 0.113 0.030 0.450 142 S N -0.131 115.637 115.700 0.112 0.000 3.812 142 S HA 0.031 nan 4.470 nan 0.000 0.195 142 S C 1.135 175.772 174.600 0.062 0.000 1.460 142 S CA -1.142 57.133 58.200 0.125 0.000 1.052 142 S CB -2.228 61.103 63.200 0.218 0.000 1.385 142 S HN -0.446 7.970 8.310 0.176 0.000 0.490 143 G N 2.198 110.972 108.800 -0.044 0.000 2.597 143 G HA2 -0.414 nan 3.960 nan 0.000 0.222 143 G HA3 -0.414 nan 3.960 nan 0.000 0.222 143 G C 0.736 175.543 174.900 -0.156 0.000 1.135 143 G CA 2.444 47.461 45.100 -0.139 0.000 0.759 143 G HN -0.066 8.109 8.290 -0.053 0.083 0.595 144 H N 1.440 120.544 119.070 0.056 0.000 2.389 144 H HA -0.183 nan 4.556 nan 0.000 0.299 144 H C 2.351 177.722 175.328 0.071 0.000 1.081 144 H CA 3.413 59.495 56.048 0.057 0.000 1.345 144 H CB -0.023 29.769 29.762 0.051 0.000 1.393 144 H HN -0.399 8.111 8.280 -0.153 -0.321 0.520 145 M N -0.256 119.458 119.600 0.189 0.000 2.319 145 M HA -0.245 nan 4.480 nan 0.000 0.265 145 M C 1.105 177.487 176.300 0.137 0.000 1.068 145 M CA 0.928 56.330 55.300 0.170 0.000 1.118 145 M CB -0.946 31.766 32.600 0.187 0.000 1.395 145 M HN -0.350 8.219 8.290 0.186 -0.168 0.435 146 A N -0.343 122.538 122.820 0.101 0.000 1.898 146 A HA -0.325 nan 4.320 nan 0.000 0.216 146 A C 1.923 179.550 177.584 0.071 0.000 1.181 146 A CA 3.427 55.510 52.037 0.076 0.000 0.620 146 A CB -0.939 18.091 19.000 0.051 0.000 0.819 146 A HN -0.377 7.812 8.150 0.093 0.018 0.442 147 D N -1.061 119.379 120.400 0.067 0.000 2.149 147 D HA -0.202 nan 4.640 nan 0.000 0.201 147 D C 2.186 178.538 176.300 0.086 0.000 0.972 147 D CA 4.043 58.083 54.000 0.067 0.000 0.835 147 D CB 0.052 40.888 40.800 0.060 0.000 0.966 147 D HN -0.685 7.722 8.370 0.061 0.000 0.476 148 L N -0.115 121.171 121.223 0.104 0.000 1.976 148 L HA -0.329 nan 4.340 nan 0.000 0.209 148 L C 1.402 178.341 176.870 0.115 0.000 1.071 148 L CA 3.469 58.374 54.840 0.109 0.000 0.746 148 L CB -0.120 42.008 42.059 0.115 0.000 0.890 148 L HN -0.578 7.720 8.230 0.114 0.000 0.432 149 L N -2.488 118.811 121.223 0.126 0.000 2.012 149 L HA -0.479 nan 4.340 nan 0.000 0.210 149 L C 1.913 178.843 176.870 0.100 0.000 1.073 149 L CA 3.156 58.069 54.840 0.123 0.000 0.748 149 L CB -0.698 41.428 42.059 0.111 0.000 0.891 149 L HN -0.002 8.307 8.230 0.131 0.000 0.431 150 A N -3.919 118.953 122.820 0.086 0.000 2.076 150 A HA -0.264 nan 4.320 nan 0.000 0.220 150 A C 0.948 178.582 177.584 0.083 0.000 1.160 150 A CA 2.789 54.872 52.037 0.077 0.000 0.653 150 A CB -0.326 18.712 19.000 0.064 0.000 0.801 150 A HN -0.281 7.920 8.150 0.084 0.000 0.455 151 T N -5.726 108.883 114.554 0.091 0.000 3.034 151 T HA 0.131 nan 4.350 nan 0.000 0.248 151 T C 1.643 176.417 174.700 0.122 0.000 1.040 151 T CA 1.155 63.311 62.100 0.093 0.000 1.107 151 T CB 0.987 69.906 68.868 0.084 0.000 0.932 151 T HN -0.604 7.537 8.240 0.094 0.156 0.474 152 L N 1.146 122.453 121.223 0.140 0.000 2.044 152 L HA -0.246 nan 4.340 nan 0.000 0.205 152 L C 2.347 179.362 176.870 0.241 0.000 1.075 152 L CA 2.841 57.799 54.840 0.197 0.000 0.747 152 L CB -0.155 41.995 42.059 0.151 0.000 0.903 152 L HN -0.190 8.115 8.230 0.125 0.000 0.435 153 I N -0.966 119.706 120.570 0.169 0.000 2.068 153 I HA -0.329 nan 4.170 nan 0.000 0.238 153 I C -0.899 175.330 176.117 0.187 0.000 1.046 153 I CA 4.935 66.333 61.300 0.164 0.000 1.306 153 I CB -3.776 34.295 38.000 0.118 0.000 1.023 153 I HN -0.279 8.014 8.210 0.138 0.000 0.399 154 P HA -0.236 nan 4.420 nan 0.000 0.220 154 P C 0.200 177.556 177.300 0.093 0.000 1.144 154 P CA 2.216 65.385 63.100 0.115 0.000 0.800 154 P CB -0.454 31.298 31.700 0.087 0.000 0.772 155 Q N -4.917 114.951 119.800 0.113 0.000 2.187 155 Q HA -0.214 nan 4.340 nan 0.000 0.199 155 Q C 1.290 177.177 176.000 -0.188 0.000 0.957 155 Q CA 1.997 57.780 55.803 -0.034 0.000 0.857 155 Q CB 0.357 29.072 28.738 -0.040 0.000 0.929 155 Q HN -0.328 7.882 8.270 0.182 0.168 0.453 156 Y N -4.773 115.553 120.300 0.045 0.000 2.609 156 Y HA 0.049 nan 4.550 nan 0.000 0.281 156 Y C 0.203 176.126 175.900 0.037 0.000 1.132 156 Y CA 0.668 58.787 58.100 0.032 0.000 1.264 156 Y CB 1.723 40.196 38.460 0.020 0.000 1.325 156 Y HN -0.286 8.113 8.280 0.375 0.106 0.514 157 M N -2.874 116.860 119.600 0.223 0.000 2.114 157 M HA 0.073 nan 4.480 nan 0.000 0.280 157 M C -0.171 176.275 176.300 0.243 0.000 1.209 157 M CA -1.720 53.707 55.300 0.213 0.000 1.044 157 M CB 1.088 33.831 32.600 0.237 0.000 1.404 157 M HN -0.474 7.962 8.290 0.243 0.000 0.499 158 D N 0.994 121.611 120.400 0.363 0.000 2.383 158 D HA -0.046 nan 4.640 nan 0.000 0.252 158 D C -0.000 176.398 176.300 0.164 0.000 1.166 158 D CA 0.537 54.686 54.000 0.249 0.000 0.879 158 D CB 1.649 42.627 40.800 0.296 0.000 1.164 158 D HN 0.008 8.989 8.370 0.576 -0.265 0.462 159 Q N 3.550 123.415 119.800 0.110 0.000 2.431 159 Q HA -0.088 nan 4.340 nan 0.000 0.210 159 Q C 0.092 176.116 176.000 0.039 0.000 0.958 159 Q CA 1.430 57.279 55.803 0.077 0.000 0.957 159 Q CB -0.297 28.480 28.738 0.065 0.000 1.007 159 Q HN 0.597 8.931 8.270 0.106 0.000 0.511 160 N N -2.580 116.124 118.700 0.005 0.000 2.529 160 N HA 0.129 nan 4.740 nan 0.000 0.231 160 N C 0.630 176.086 175.510 -0.090 0.000 1.072 160 N CA 1.465 54.501 53.050 -0.024 0.000 0.854 160 N CB 2.077 40.552 38.487 -0.020 0.000 1.465 160 N HN -0.332 8.150 8.380 0.005 -0.099 0.452 161 L N -1.633 119.452 121.223 -0.231 0.000 2.095 161 L HA -0.143 nan 4.340 nan 0.000 0.204 161 L C -0.118 176.384 176.870 -0.613 0.000 1.080 161 L CA 2.809 57.322 54.840 -0.544 0.000 0.759 161 L CB 1.213 42.686 42.059 -0.977 0.000 0.914 161 L HN -0.620 7.750 8.230 -0.185 -0.251 0.439 162 Y N -4.724 115.637 120.300 0.102 0.000 2.388 162 Y HA 0.304 nan 4.550 nan 0.000 0.328 162 Y C -0.768 175.166 175.900 0.056 0.000 0.963 162 Y CA -1.651 56.488 58.100 0.065 0.000 1.240 162 Y CB -0.248 38.244 38.460 0.054 0.000 1.118 162 Y HN -0.567 7.576 8.280 -0.229 0.000 0.484 163 L N 4.359 125.668 121.223 0.143 0.000 2.362 163 L HA 0.419 nan 4.340 nan 0.000 0.271 163 L C -1.286 175.635 176.870 0.084 0.000 1.002 163 L CA -1.106 53.794 54.840 0.101 0.000 0.818 163 L CB 3.175 45.279 42.059 0.074 0.000 1.298 163 L HN 0.323 8.635 8.230 0.136 0.000 0.420 164 V N 1.768 121.726 119.914 0.074 0.000 2.472 164 V HA 0.510 nan 4.120 nan 0.000 0.290 164 V C -0.455 175.671 176.094 0.052 0.000 1.037 164 V CA -1.052 61.282 62.300 0.057 0.000 0.908 164 V CB 0.590 32.448 31.823 0.059 0.000 0.985 164 V HN 0.060 8.296 8.190 0.078 0.000 0.454 165 V N 8.085 128.025 119.914 0.043 0.000 2.376 165 V HA 0.228 nan 4.120 nan 0.000 0.287 165 V C -1.330 174.787 176.094 0.039 0.000 1.015 165 V CA -1.009 61.318 62.300 0.045 0.000 0.834 165 V CB 1.204 33.059 31.823 0.052 0.000 1.001 165 V HN 0.876 9.086 8.190 0.034 0.000 0.428 166 K N 6.219 126.643 120.400 0.040 0.000 2.174 166 K HA 0.176 nan 4.320 nan 0.000 0.275 166 K C -0.787 175.834 176.600 0.035 0.000 1.015 166 K CA -0.214 56.095 56.287 0.037 0.000 0.933 166 K CB 1.061 33.582 32.500 0.035 0.000 1.025 166 K HN 0.410 8.684 8.250 0.041 0.000 0.463 167 G N 1.794 110.615 108.800 0.035 0.000 2.340 167 G HA2 0.049 nan 3.960 nan 0.000 0.298 167 G HA3 0.049 nan 3.960 nan 0.000 0.298 167 G C -2.383 172.539 174.900 0.037 0.000 1.498 167 G CA 0.033 45.153 45.100 0.033 0.000 0.847 167 G HN -0.189 8.122 8.290 0.036 0.000 0.594 168 G N -2.145 106.675 108.800 0.032 0.000 2.773 168 G HA2 0.469 nan 3.960 nan 0.000 0.186 168 G HA3 0.469 nan 3.960 nan 0.000 0.186 168 G C 0.191 175.114 174.900 0.038 0.000 1.411 168 G CA -1.464 43.657 45.100 0.036 0.000 1.054 168 G HN -0.270 8.255 8.290 0.027 -0.219 0.579 169 V N 1.624 121.558 119.914 0.034 0.000 2.231 169 V HA -0.294 nan 4.120 nan 0.000 0.248 169 V C 0.367 176.477 176.094 0.027 0.000 1.054 169 V CA 5.784 68.103 62.300 0.032 0.000 1.015 169 V CB -2.290 29.548 31.823 0.025 0.000 0.638 169 V HN 0.669 8.878 8.190 0.031 0.000 0.444 170 P HA -0.241 nan 4.420 nan 0.000 0.216 170 P C 1.907 179.224 177.300 0.027 0.000 1.150 170 P CA 3.196 66.308 63.100 0.021 0.000 0.843 170 P CB -0.408 31.303 31.700 0.017 0.000 0.787 171 E N -2.987 117.231 120.200 0.031 0.000 2.107 171 E HA -0.215 nan 4.350 nan 0.000 0.191 171 E C 2.742 179.370 176.600 0.046 0.000 0.982 171 E CA 3.489 59.911 56.400 0.037 0.000 0.809 171 E CB -0.880 28.842 29.700 0.036 0.000 0.756 171 E HN -0.051 8.309 8.360 0.029 0.017 0.459 172 T N 3.255 117.835 114.554 0.044 0.000 2.857 172 T HA -0.146 nan 4.350 nan 0.000 0.266 172 T C 2.087 176.816 174.700 0.048 0.000 1.048 172 T CA 4.719 66.848 62.100 0.048 0.000 1.139 172 T CB -0.568 68.329 68.868 0.047 0.000 0.874 172 T HN -0.184 8.081 8.240 0.041 0.000 0.455 173 T N 4.187 118.764 114.554 0.037 0.000 2.622 173 T HA -0.319 nan 4.350 nan 0.000 0.266 173 T C 1.954 176.682 174.700 0.046 0.000 1.047 173 T CA 4.609 66.729 62.100 0.032 0.000 1.159 173 T CB -0.640 68.241 68.868 0.022 0.000 0.863 173 T HN 0.261 8.522 8.240 0.034 0.000 0.422 174 E N 2.068 122.295 120.200 0.045 0.000 2.085 174 E HA -0.306 nan 4.350 nan 0.000 0.194 174 E C 2.304 178.949 176.600 0.075 0.000 0.994 174 E CA 2.731 59.160 56.400 0.049 0.000 0.801 174 E CB -0.116 29.608 29.700 0.040 0.000 0.743 174 E HN -0.446 7.937 8.360 0.039 0.000 0.453 175 L N -0.234 121.046 121.223 0.094 0.000 2.201 175 L HA -0.192 nan 4.340 nan 0.000 0.212 175 L C 1.743 178.758 176.870 0.241 0.000 1.105 175 L CA 2.598 57.533 54.840 0.158 0.000 0.775 175 L CB 0.220 42.359 42.059 0.134 0.000 0.913 175 L HN -0.249 7.835 8.230 0.077 0.193 0.440 176 L N -4.737 116.585 121.223 0.164 0.000 2.599 176 L HA -0.175 nan 4.340 nan 0.000 0.230 176 L C 0.630 177.610 176.870 0.183 0.000 1.141 176 L CA 1.138 56.087 54.840 0.182 0.000 0.877 176 L CB -0.769 41.341 42.059 0.085 0.000 1.009 176 L HN -0.241 7.902 8.230 0.110 0.153 0.447 177 K N -3.118 117.367 120.400 0.142 0.000 2.361 177 K HA -0.020 nan 4.320 nan 0.000 0.196 177 K C 0.282 176.954 176.600 0.120 0.000 1.039 177 K CA 0.689 57.059 56.287 0.137 0.000 1.001 177 K CB 0.466 33.013 32.500 0.078 0.000 0.795 177 K HN -0.739 7.408 8.250 0.123 0.178 0.495 178 E N 0.115 120.310 120.200 -0.009 0.000 2.392 178 E HA -0.104 nan 4.350 nan 0.000 0.256 178 E C -0.781 175.431 176.600 -0.648 0.000 1.145 178 E CA -0.316 55.891 56.400 -0.321 0.000 0.929 178 E CB 0.632 30.051 29.700 -0.468 0.000 0.998 178 E HN -0.817 7.550 8.360 0.083 0.043 0.442 179 R N 0.537 120.510 120.500 -0.878 0.000 2.255 179 R HA 0.338 nan 4.340 nan 0.000 0.326 179 R C -0.954 174.843 176.300 -0.839 0.000 0.986 179 R CA -0.563 54.969 56.100 -0.946 0.000 0.847 179 R CB 0.685 30.528 30.300 -0.761 0.000 1.111 179 R HN 0.263 8.102 8.270 -0.717 0.000 0.452 180 F N 4.296 124.121 119.950 -0.208 0.000 2.598 180 F HA 0.469 nan 4.527 nan 0.000 0.327 180 F C -0.224 175.523 175.800 -0.087 0.000 1.057 180 F CA -1.308 56.621 58.000 -0.119 0.000 0.957 180 F CB 3.326 42.283 39.000 -0.071 0.000 1.278 180 F HN 0.196 8.403 8.300 -0.155 0.000 0.484 181 D N -0.195 120.284 120.400 0.131 0.000 2.339 181 D HA 0.021 nan 4.640 nan 0.000 0.217 181 D C -1.045 175.358 176.300 0.173 0.000 1.050 181 D CA 1.583 55.630 54.000 0.078 0.000 0.856 181 D CB 1.432 42.225 40.800 -0.013 0.000 0.922 181 D HN 0.602 8.956 8.370 0.149 0.105 0.518 182 H N -2.124 116.998 119.070 0.086 0.000 3.093 182 H HA 0.138 nan 4.556 nan 0.000 0.312 182 H C -2.458 172.897 175.328 0.046 0.000 1.213 182 H CA 0.439 56.535 56.048 0.079 0.000 1.366 182 H CB 3.180 33.019 29.762 0.128 0.000 1.998 182 H HN -0.776 7.588 8.280 0.234 0.056 0.522 183 I N 5.211 125.716 120.570 -0.109 0.000 2.439 183 I HA 0.407 nan 4.170 nan 0.000 0.283 183 I C -2.217 173.934 176.117 0.056 0.000 1.023 183 I CA -1.258 60.015 61.300 -0.045 0.000 1.100 183 I CB 2.749 40.688 38.000 -0.101 0.000 1.238 183 I HN 0.440 8.353 8.210 -0.496 0.000 0.445 184 M N 9.978 129.664 119.600 0.143 0.000 2.144 184 M HA 0.547 nan 4.480 nan 0.000 0.356 184 M C -2.613 173.722 176.300 0.059 0.000 1.217 184 M CA -1.528 53.850 55.300 0.129 0.000 1.087 184 M CB 1.730 34.400 32.600 0.117 0.000 1.609 184 M HN 0.831 9.169 8.290 0.081 0.000 0.467 185 Y N 8.033 128.278 120.300 -0.091 0.000 2.421 185 Y HA 0.562 nan 4.550 nan 0.000 0.339 185 Y C -2.869 172.976 175.900 -0.093 0.000 0.996 185 Y CA -1.271 56.773 58.100 -0.093 0.000 1.046 185 Y CB 4.240 42.651 38.460 -0.081 0.000 1.226 185 Y HN 0.900 9.229 8.280 0.081 0.000 0.445 186 T N 9.992 124.020 114.554 -0.875 0.000 2.864 186 T HA 0.659 nan 4.350 nan 0.000 0.299 186 T C -1.435 172.714 174.700 -0.919 0.000 1.011 186 T CA -0.759 60.958 62.100 -0.638 0.000 0.975 186 T CB 0.665 69.349 68.868 -0.306 0.000 0.962 186 T HN 0.004 7.701 8.240 -0.905 0.000 0.448 187 G N 6.361 114.757 108.800 -0.673 0.000 2.474 187 G HA2 0.394 nan 3.960 nan 0.000 0.234 187 G HA3 0.394 nan 3.960 nan 0.000 0.234 187 G C -2.194 172.682 174.900 -0.039 0.000 1.204 187 G CA 0.628 45.504 45.100 -0.374 0.000 0.939 187 G HN 0.186 8.239 8.290 -0.395 0.000 0.491 188 S N 0.168 115.929 115.700 0.103 0.000 2.617 188 S HA 0.254 nan 4.470 nan 0.000 0.269 188 S C 1.511 176.182 174.600 0.118 0.000 1.292 188 S CA -0.947 57.296 58.200 0.073 0.000 1.010 188 S CB 2.229 65.462 63.200 0.055 0.000 0.944 188 S HN -0.249 8.175 8.310 0.189 0.000 0.536 189 T N 3.357 117.945 114.554 0.056 0.000 2.746 189 T HA -0.243 nan 4.350 nan 0.000 0.267 189 T C 1.901 176.608 174.700 0.012 0.000 1.039 189 T CA 5.804 67.925 62.100 0.036 0.000 1.142 189 T CB -0.417 68.462 68.868 0.019 0.000 0.866 189 T HN 0.646 8.906 8.240 0.033 0.000 0.444 190 A N 0.503 123.330 122.820 0.012 0.000 1.902 190 A HA -0.021 nan 4.320 nan 0.000 0.217 190 A C 2.294 179.860 177.584 -0.031 0.000 1.181 190 A CA 2.835 54.867 52.037 -0.007 0.000 0.623 190 A CB -0.853 18.148 19.000 0.002 0.000 0.818 190 A HN 0.250 8.413 8.150 0.022 0.000 0.443 191 V N -2.353 117.553 119.914 -0.013 0.000 2.871 191 V HA -0.213 nan 4.120 nan 0.000 0.256 191 V C 1.893 177.804 176.094 -0.304 0.000 1.082 191 V CA 2.582 64.831 62.300 -0.086 0.000 1.105 191 V CB -0.896 30.954 31.823 0.045 0.000 0.713 191 V HN -0.637 7.577 8.190 0.040 0.000 0.473 192 G N -0.106 108.565 108.800 -0.216 0.000 2.418 192 G HA2 -0.350 nan 3.960 nan 0.000 0.217 192 G HA3 -0.350 nan 3.960 nan 0.000 0.217 192 G C 0.790 175.554 174.900 -0.227 0.000 1.158 192 G CA 2.244 47.164 45.100 -0.300 0.000 0.771 192 G HN 0.266 8.410 8.290 -0.040 0.122 0.545 193 K N 1.275 121.594 120.400 -0.135 0.000 2.147 193 K HA -0.298 nan 4.320 nan 0.000 0.205 193 K C 2.586 179.117 176.600 -0.116 0.000 1.049 193 K CA 3.112 59.338 56.287 -0.102 0.000 0.936 193 K CB -0.106 32.354 32.500 -0.066 0.000 0.722 193 K HN -0.455 7.735 8.250 -0.100 0.000 0.446 194 I N -0.500 119.984 120.570 -0.143 0.000 2.333 194 I HA -0.320 nan 4.170 nan 0.000 0.246 194 I C 1.508 177.532 176.117 -0.154 0.000 1.106 194 I CA 3.406 64.630 61.300 -0.127 0.000 1.411 194 I CB -0.022 37.910 38.000 -0.114 0.000 1.082 194 I HN -0.890 7.082 8.210 -0.163 0.140 0.420 195 V N 1.026 120.786 119.914 -0.257 0.000 2.287 195 V HA -0.523 nan 4.120 nan 0.000 0.248 195 V C 1.847 177.844 176.094 -0.162 0.000 1.053 195 V CA 5.024 67.169 62.300 -0.258 0.000 1.027 195 V CB -0.546 30.979 31.823 -0.496 0.000 0.646 195 V HN -0.069 7.916 8.190 -0.343 0.000 0.447 196 M N -1.046 118.458 119.600 -0.159 0.000 2.175 196 M HA -0.419 nan 4.480 nan 0.000 0.264 196 M C 1.495 177.748 176.300 -0.078 0.000 1.063 196 M CA 3.795 59.031 55.300 -0.107 0.000 1.119 196 M CB -0.239 32.302 32.600 -0.097 0.000 1.377 196 M HN 0.152 8.324 8.290 -0.196 0.000 0.415 197 A N -1.342 121.431 122.820 -0.079 0.000 1.902 197 A HA -0.336 nan 4.320 nan 0.000 0.217 197 A C 1.759 179.312 177.584 -0.052 0.000 1.181 197 A CA 2.934 54.933 52.037 -0.062 0.000 0.623 197 A CB -1.064 17.900 19.000 -0.060 0.000 0.818 197 A HN -0.446 7.565 8.150 -0.095 0.082 0.443 198 A N -2.474 120.319 122.820 -0.044 0.000 1.898 198 A HA -0.245 nan 4.320 nan 0.000 0.216 198 A C 2.269 179.865 177.584 0.020 0.000 1.181 198 A CA 2.462 54.494 52.037 -0.009 0.000 0.620 198 A CB -0.538 18.469 19.000 0.011 0.000 0.819 198 A HN -0.150 7.964 8.150 -0.060 0.000 0.442 199 A N -1.306 121.517 122.820 0.005 0.000 1.908 199 A HA -0.318 nan 4.320 nan 0.000 0.218 199 A C 2.006 179.593 177.584 0.005 0.000 1.181 199 A CA 2.676 54.727 52.037 0.025 0.000 0.627 199 A CB -0.705 18.278 19.000 -0.029 0.000 0.818 199 A HN 0.068 8.124 8.150 -0.028 0.078 0.445 200 A N -2.264 120.535 122.820 -0.034 0.000 1.927 200 A HA -0.346 nan 4.320 nan 0.000 0.220 200 A C 2.581 180.118 177.584 -0.079 0.000 1.185 200 A CA 3.112 55.119 52.037 -0.050 0.000 0.639 200 A CB -0.862 18.104 19.000 -0.056 0.000 0.820 200 A HN 0.154 8.197 8.150 -0.041 0.083 0.451 201 K N -2.217 118.103 120.400 -0.133 0.000 2.113 201 K HA -0.265 nan 4.320 nan 0.000 0.208 201 K C 1.404 177.765 176.600 -0.398 0.000 1.047 201 K CA 2.232 58.349 56.287 -0.283 0.000 0.928 201 K CB -0.457 31.809 32.500 -0.391 0.000 0.716 201 K HN -0.435 7.742 8.250 -0.104 0.010 0.446 202 H N -5.369 113.689 119.070 -0.020 0.000 2.672 202 H HA 0.191 nan 4.556 nan 0.000 0.277 202 H C -0.334 174.981 175.328 -0.021 0.000 1.074 202 H CA -1.134 54.901 56.048 -0.022 0.000 1.173 202 H CB 0.457 30.206 29.762 -0.021 0.000 1.558 202 H HN -0.643 7.588 8.280 -0.051 0.019 0.539 203 L N -2.671 118.579 121.223 0.046 0.000 4.040 203 L HA -0.404 nan 4.340 nan 0.000 0.410 203 L C -0.240 176.646 176.870 0.027 0.000 1.187 203 L CA 0.566 55.419 54.840 0.021 0.000 0.956 203 L CB -1.618 40.449 42.059 0.013 0.000 2.022 203 L HN -0.273 7.775 8.230 0.002 0.183 0.897 204 T N 0.583 115.165 114.554 0.046 0.000 2.817 204 T HA 0.220 nan 4.350 nan 0.000 0.293 204 T C -1.671 172.994 174.700 -0.058 0.000 0.964 204 T CA -1.531 60.580 62.100 0.019 0.000 1.085 204 T CB 1.007 69.913 68.868 0.063 0.000 0.921 204 T HN -0.601 7.655 8.240 0.076 0.029 0.502 205 P HA 0.136 nan 4.420 nan 0.000 0.275 205 P C -2.349 174.642 177.300 -0.515 0.000 1.228 205 P CA -0.349 62.623 63.100 -0.213 0.000 0.786 205 P CB 0.959 32.602 31.700 -0.094 0.000 0.927 206 V N -6.058 113.615 119.914 -0.402 0.000 2.789 206 V HA 0.686 nan 4.120 nan 0.000 0.311 206 V C -0.781 175.197 176.094 -0.193 0.000 1.073 206 V CA -2.789 59.289 62.300 -0.370 0.000 0.921 206 V CB 3.517 35.235 31.823 -0.176 0.000 1.009 206 V HN -0.043 8.001 8.190 -0.242 0.000 0.426 207 T N 6.576 121.101 114.554 -0.048 0.000 2.772 207 T HA 0.480 nan 4.350 nan 0.000 0.288 207 T C -1.431 173.276 174.700 0.013 0.000 0.994 207 T CA -0.228 61.893 62.100 0.035 0.000 0.951 207 T CB 0.549 69.479 68.868 0.105 0.000 0.933 207 T HN 0.626 8.840 8.240 -0.043 0.000 0.447 208 L N 6.910 128.130 121.223 -0.005 0.000 2.319 208 L HA 0.577 nan 4.340 nan 0.000 0.281 208 L C -1.274 175.581 176.870 -0.024 0.000 1.005 208 L CA -1.038 53.825 54.840 0.039 0.000 0.828 208 L CB 1.256 43.341 42.059 0.043 0.000 1.227 208 L HN 1.047 9.260 8.230 -0.027 0.000 0.415 209 E N 4.351 124.525 120.200 -0.044 0.000 2.121 209 E HA 0.423 nan 4.350 nan 0.000 0.255 209 E C -1.564 175.001 176.600 -0.059 0.000 0.906 209 E CA -1.341 54.987 56.400 -0.121 0.000 0.745 209 E CB 0.196 29.791 29.700 -0.176 0.000 1.155 209 E HN 0.407 8.755 8.360 -0.020 0.000 0.424 210 L N 2.148 123.361 121.223 -0.017 0.000 2.585 210 L HA 0.699 nan 4.340 nan 0.000 0.260 210 L C -0.335 176.546 176.870 0.017 0.000 1.085 210 L CA -1.661 53.191 54.840 0.020 0.000 0.913 210 L CB 2.022 44.112 42.059 0.052 0.000 1.638 210 L HN 0.311 8.421 8.230 -0.034 0.100 0.531 211 G N -3.600 105.218 108.800 0.031 0.000 3.119 211 G HA2 0.405 nan 3.960 nan 0.000 0.206 211 G HA3 0.405 nan 3.960 nan 0.000 0.206 211 G C -2.155 172.790 174.900 0.076 0.000 1.313 211 G CA -1.756 43.384 45.100 0.068 0.000 1.010 211 G HN 0.203 8.508 8.290 0.026 0.000 0.578 212 G N -2.738 106.129 108.800 0.111 0.000 2.336 212 G HA2 0.019 nan 3.960 nan 0.000 0.286 212 G HA3 0.019 nan 3.960 nan 0.000 0.286 212 G C -2.125 172.872 174.900 0.162 0.000 1.269 212 G CA 0.020 45.187 45.100 0.113 0.000 0.873 212 G HN -0.767 7.770 8.290 0.145 -0.159 0.494 213 K N 0.819 121.333 120.400 0.190 0.000 2.473 213 K HA 0.147 nan 4.320 nan 0.000 0.246 213 K C -0.867 175.923 176.600 0.317 0.000 1.011 213 K CA -1.499 54.959 56.287 0.286 0.000 0.984 213 K CB 0.292 32.983 32.500 0.319 0.000 1.250 213 K HN 0.319 8.669 8.250 0.166 0.000 0.454 214 S N 6.621 122.459 115.700 0.229 0.000 2.457 214 S HA 0.017 nan 4.470 nan 0.000 0.294 214 S C -1.426 173.201 174.600 0.045 0.000 1.201 214 S CA -1.269 57.022 58.200 0.152 0.000 1.112 214 S CB 0.001 63.320 63.200 0.198 0.000 1.018 214 S HN 0.334 8.778 8.310 0.223 0.000 0.511 215 P HA 0.161 nan 4.420 nan 0.000 0.272 215 P C -1.771 175.460 177.300 -0.116 0.000 1.230 215 P CA -0.466 62.385 63.100 -0.415 0.000 0.788 215 P CB 0.892 32.505 31.700 -0.144 0.000 0.949 216 C N 1.132 120.329 119.300 -0.172 0.000 2.660 216 C HA 0.423 nan 4.460 nan 0.000 0.336 216 C C -2.055 172.994 174.990 0.099 0.000 1.058 216 C CA -1.106 57.974 59.018 0.103 0.000 1.368 216 C CB 0.575 28.356 27.740 0.068 0.000 1.884 216 C HN -0.045 7.910 8.230 -0.459 0.000 0.454 217 Y N 9.265 129.615 120.300 0.083 0.000 2.326 217 Y HA 0.519 nan 4.550 nan 0.000 0.337 217 Y C -2.526 173.456 175.900 0.135 0.000 1.023 217 Y CA -0.887 57.251 58.100 0.063 0.000 1.143 217 Y CB 2.146 40.638 38.460 0.052 0.000 1.183 217 Y HN 0.561 9.058 8.280 0.362 0.000 0.485 218 V N 8.845 128.432 119.914 -0.545 0.000 2.357 218 V HA 0.277 nan 4.120 nan 0.000 0.284 218 V C -1.510 174.155 176.094 -0.714 0.000 1.018 218 V CA -1.666 60.384 62.300 -0.416 0.000 0.841 218 V CB 0.628 32.286 31.823 -0.275 0.000 0.991 218 V HN 0.446 8.286 8.190 -0.584 0.000 0.437 219 D N 7.167 127.315 120.400 -0.420 0.000 2.283 219 D HA 0.080 nan 4.640 nan 0.000 0.248 219 D C -0.443 175.796 176.300 -0.102 0.000 1.072 219 D CA -0.065 53.795 54.000 -0.233 0.000 0.929 219 D CB 2.371 43.215 40.800 0.073 0.000 1.182 219 D HN 0.255 8.529 8.370 -0.161 0.000 0.433 220 K N 2.639 123.011 120.400 -0.046 0.000 1.978 220 K HA -0.257 nan 4.320 nan 0.000 0.214 220 K C 0.025 176.624 176.600 -0.001 0.000 1.049 220 K CA 2.119 58.393 56.287 -0.022 0.000 0.939 220 K CB -0.114 32.389 32.500 0.004 0.000 0.721 220 K HN 0.271 8.511 8.250 -0.016 0.000 0.441 221 D N 0.095 120.508 120.400 0.021 0.000 2.429 221 D HA -0.088 nan 4.640 nan 0.000 0.253 221 D C -1.840 174.481 176.300 0.034 0.000 1.294 221 D CA 0.286 54.302 54.000 0.027 0.000 1.063 221 D CB -1.053 39.769 40.800 0.036 0.000 1.096 221 D HN -0.251 8.210 8.370 0.033 -0.072 0.516 222 C N 4.521 123.837 119.300 0.026 0.000 3.199 222 C HA 0.167 nan 4.460 nan 0.000 0.392 222 C C -1.866 173.142 174.990 0.030 0.000 1.050 222 C CA -1.089 57.954 59.018 0.042 0.000 1.222 222 C CB 3.895 31.663 27.740 0.047 0.000 1.595 222 C HN -0.099 8.129 8.230 0.015 0.010 0.560 223 D N 6.289 126.715 120.400 0.043 0.000 2.441 223 D HA 0.102 nan 4.640 nan 0.000 0.243 223 D C 0.695 177.007 176.300 0.020 0.000 1.257 223 D CA 0.216 54.234 54.000 0.029 0.000 1.027 223 D CB -1.040 39.782 40.800 0.036 0.000 1.084 223 D HN 0.333 8.739 8.370 0.060 0.000 0.514 224 L N 4.131 125.350 121.223 -0.006 0.000 2.189 224 L HA -0.455 nan 4.340 nan 0.000 0.214 224 L C 1.461 178.309 176.870 -0.037 0.000 1.097 224 L CA 2.402 57.221 54.840 -0.035 0.000 0.764 224 L CB -0.055 41.976 42.059 -0.045 0.000 0.900 224 L HN -0.062 8.147 8.230 -0.007 0.017 0.436 225 D N -0.594 119.795 120.400 -0.019 0.000 2.075 225 D HA -0.218 nan 4.640 nan 0.000 0.196 225 D C 2.381 178.680 176.300 -0.003 0.000 0.985 225 D CA 3.516 57.505 54.000 -0.018 0.000 0.834 225 D CB -0.306 40.486 40.800 -0.014 0.000 0.987 225 D HN -0.421 8.056 8.370 -0.010 -0.113 0.452 226 V N 0.575 120.502 119.914 0.021 0.000 2.287 226 V HA -0.385 nan 4.120 nan 0.000 0.248 226 V C 1.848 177.984 176.094 0.071 0.000 1.053 226 V CA 3.724 66.054 62.300 0.051 0.000 1.027 226 V CB -0.859 31.004 31.823 0.067 0.000 0.646 226 V HN -0.601 7.868 8.190 0.021 -0.266 0.447 227 A N -1.141 121.712 122.820 0.056 0.000 1.852 227 A HA -0.417 nan 4.320 nan 0.000 0.217 227 A C 1.664 179.126 177.584 -0.203 0.000 1.215 227 A CA 3.563 55.568 52.037 -0.054 0.000 0.641 227 A CB -0.869 18.050 19.000 -0.136 0.000 0.838 227 A HN -0.051 8.132 8.150 0.054 0.000 0.450 228 C N -1.482 117.723 119.300 -0.159 0.000 2.410 228 C HA -0.326 nan 4.460 nan 0.000 0.281 228 C C 2.274 177.269 174.990 0.008 0.000 1.318 228 C CA 3.611 62.562 59.018 -0.112 0.000 1.776 228 C CB -2.298 25.390 27.740 -0.088 0.000 1.942 228 C HN -0.306 7.850 8.230 -0.123 0.000 0.508 229 R N 0.107 120.635 120.500 0.047 0.000 2.081 229 R HA -0.384 nan 4.340 nan 0.000 0.235 229 R C 2.171 178.642 176.300 0.284 0.000 1.131 229 R CA 3.623 59.817 56.100 0.156 0.000 0.960 229 R CB -0.302 30.069 30.300 0.119 0.000 0.856 229 R HN -0.138 8.040 8.270 0.016 0.102 0.436 230 R N -1.624 118.998 120.500 0.203 0.000 2.073 230 R HA -0.243 nan 4.340 nan 0.000 0.229 230 R C 2.670 179.163 176.300 0.321 0.000 1.120 230 R CA 3.344 59.615 56.100 0.285 0.000 0.967 230 R CB -0.045 30.443 30.300 0.313 0.000 0.862 230 R HN -0.199 8.067 8.270 0.133 0.084 0.436 231 I N -0.483 120.148 120.570 0.101 0.000 2.252 231 I HA -0.445 nan 4.170 nan 0.000 0.245 231 I C 1.532 177.735 176.117 0.143 0.000 1.102 231 I CA 3.662 64.964 61.300 0.003 0.000 1.385 231 I CB -0.292 37.575 38.000 -0.223 0.000 1.064 231 I HN 0.170 8.374 8.210 -0.010 0.000 0.414 232 A N -0.531 122.464 122.820 0.291 0.000 1.972 232 A HA -0.228 nan 4.320 nan 0.000 0.219 232 A C 1.544 179.543 177.584 0.692 0.000 1.169 232 A CA 2.994 55.349 52.037 0.530 0.000 0.635 232 A CB -0.996 18.304 19.000 0.500 0.000 0.810 232 A HN 0.087 8.383 8.150 0.245 0.000 0.446 233 W N -0.455 121.082 121.300 0.394 0.000 2.379 233 W HA -0.369 nan 4.660 nan 0.000 0.307 233 W C 1.744 178.344 176.519 0.136 0.000 1.200 233 W CA 3.672 61.131 57.345 0.191 0.000 1.297 233 W CB 0.107 29.575 29.460 0.012 0.000 1.140 233 W HN -0.627 7.945 8.180 0.684 0.018 0.507 234 G N -2.793 105.941 108.800 -0.111 0.000 2.403 234 G HA2 -0.471 nan 3.960 nan 0.000 0.216 234 G HA3 -0.471 nan 3.960 nan 0.000 0.216 234 G C 0.444 175.158 174.900 -0.309 0.000 1.154 234 G CA 1.259 46.088 45.100 -0.452 0.000 0.784 234 G HN -0.629 7.815 8.290 0.257 0.000 0.538 235 K N 0.259 120.526 120.400 -0.221 0.000 2.097 235 K HA -0.205 nan 4.320 nan 0.000 0.206 235 K C 1.705 177.976 176.600 -0.548 0.000 1.049 235 K CA 1.742 57.778 56.287 -0.418 0.000 0.933 235 K CB -0.057 32.099 32.500 -0.573 0.000 0.717 235 K HN -0.330 7.860 8.250 -0.101 0.000 0.442 236 F N -4.325 115.656 119.950 0.053 0.000 2.695 236 F HA 0.175 nan 4.527 nan 0.000 0.303 236 F C 0.964 176.782 175.800 0.029 0.000 1.091 236 F CA -0.211 57.850 58.000 0.102 0.000 1.300 236 F CB 0.821 40.003 39.000 0.304 0.000 1.071 236 F HN -0.748 7.622 8.300 0.118 0.000 0.578 237 M N 1.152 120.771 119.600 0.032 0.000 2.153 237 M HA -0.474 nan 4.480 nan 0.000 0.253 237 M C -1.213 175.066 176.300 -0.034 0.000 1.081 237 M CA 4.205 59.459 55.300 -0.075 0.000 1.076 237 M CB -0.089 32.310 32.600 -0.335 0.000 1.350 237 M HN -0.733 7.455 8.290 -0.073 0.058 0.401 238 N N -4.785 113.852 118.700 -0.105 0.000 2.628 238 N HA 0.075 nan 4.740 nan 0.000 0.299 238 N C -0.639 174.743 175.510 -0.214 0.000 1.834 238 N CA -0.781 52.175 53.050 -0.157 0.000 0.871 238 N CB 0.918 39.261 38.487 -0.239 0.000 1.377 238 N HN -0.543 7.723 8.380 -0.130 0.035 0.493 239 S N 1.440 116.991 115.700 -0.249 0.000 3.749 239 S HA -0.240 nan 4.470 nan 0.000 0.348 239 S C -0.201 174.315 174.600 -0.139 0.000 1.045 239 S CA 1.624 59.663 58.200 -0.268 0.000 1.051 239 S CB -0.964 62.057 63.200 -0.298 0.000 0.898 239 S HN 0.502 8.674 8.310 -0.231 0.000 0.472 240 G N -3.600 105.101 108.800 -0.166 0.000 2.196 240 G HA2 -0.352 nan 3.960 nan 0.000 0.268 240 G HA3 -0.352 nan 3.960 nan 0.000 0.268 240 G C 0.722 175.359 174.900 -0.439 0.000 0.975 240 G CA 0.689 45.630 45.100 -0.264 0.000 0.648 240 G HN 0.281 8.381 8.290 -0.132 0.110 0.538 241 Q N 0.311 119.818 119.800 -0.489 0.000 2.938 241 Q HA -0.039 nan 4.340 nan 0.000 0.343 241 Q C -1.364 174.045 176.000 -0.984 0.000 1.185 241 Q CA -0.775 54.471 55.803 -0.928 0.000 0.939 241 Q CB -0.848 27.690 28.738 -0.334 0.000 1.480 241 Q HN -0.431 7.437 8.270 -0.331 0.203 0.442 242 T N -1.114 112.990 114.554 -0.749 0.000 2.809 242 T HA 0.421 nan 4.350 nan 0.000 0.284 242 T C 0.830 175.442 174.700 -0.147 0.000 0.992 242 T CA -1.896 60.070 62.100 -0.223 0.000 0.957 242 T CB 1.489 70.346 68.868 -0.018 0.000 0.942 242 T HN -0.582 7.130 8.240 -0.742 0.083 0.439 243 C N 6.404 125.775 119.300 0.118 0.000 2.392 243 C HA -0.167 nan 4.460 nan 0.000 0.276 243 C C 0.644 175.738 174.990 0.173 0.000 1.212 243 C CA 1.354 60.514 59.018 0.236 0.000 1.791 243 C CB -1.457 26.434 27.740 0.253 0.000 2.063 243 C HN 0.797 9.159 8.230 0.220 0.000 0.481 244 V N -6.308 113.666 119.914 0.101 0.000 3.177 244 V HA 0.375 nan 4.120 nan 0.000 0.342 244 V C -0.569 175.630 176.094 0.175 0.000 1.379 244 V CA -2.859 59.527 62.300 0.145 0.000 1.191 244 V CB -2.023 29.846 31.823 0.077 0.000 1.167 244 V HN -0.776 7.415 8.190 0.041 0.024 0.471 245 A N 1.091 123.945 122.820 0.057 0.000 2.425 245 A HA 0.273 nan 4.320 nan 0.000 0.249 245 A C -2.248 175.378 177.584 0.070 0.000 1.084 245 A CA -2.419 49.604 52.037 -0.022 0.000 0.781 245 A CB -0.278 18.632 19.000 -0.150 0.000 1.019 245 A HN -0.048 7.957 8.150 0.022 0.158 0.490 246 P HA -0.078 nan 4.420 nan 0.000 0.264 246 P C -1.164 176.142 177.300 0.010 0.000 1.236 246 P CA -0.150 62.970 63.100 0.032 0.000 0.811 246 P CB -0.051 31.569 31.700 -0.133 0.000 0.840 247 D N 4.889 125.344 120.400 0.092 0.000 2.097 247 D HA -0.205 nan 4.640 nan 0.000 0.197 247 D C -0.683 175.759 176.300 0.237 0.000 0.984 247 D CA 3.260 57.362 54.000 0.170 0.000 0.826 247 D CB 1.345 42.339 40.800 0.322 0.000 0.973 247 D HN 0.358 8.805 8.370 0.129 0.000 0.460 248 Y N -8.524 111.819 120.300 0.071 0.000 2.625 248 Y HA 0.679 nan 4.550 nan 0.000 0.338 248 Y C -2.519 173.410 175.900 0.048 0.000 1.123 248 Y CA -2.803 55.328 58.100 0.050 0.000 1.046 248 Y CB 2.259 40.761 38.460 0.069 0.000 1.299 248 Y HN -0.855 7.345 8.280 -0.134 0.000 0.464 249 I N -0.941 119.673 120.570 0.074 0.000 2.460 249 I HA 0.548 nan 4.170 nan 0.000 0.298 249 I C -1.236 174.898 176.117 0.029 0.000 0.989 249 I CA -1.216 60.066 61.300 -0.029 0.000 1.173 249 I CB 2.224 40.201 38.000 -0.038 0.000 1.338 249 I HN -0.044 8.273 8.210 0.179 0.000 0.456 250 L N 4.595 125.806 121.223 -0.021 0.000 2.356 250 L HA 0.815 nan 4.340 nan 0.000 0.277 250 L C -1.834 175.020 176.870 -0.027 0.000 0.996 250 L CA -1.202 53.642 54.840 0.007 0.000 0.822 250 L CB 1.927 44.020 42.059 0.057 0.000 1.256 250 L HN 0.705 8.909 8.230 -0.043 0.000 0.413 251 C N 0.010 119.285 119.300 -0.041 0.000 3.321 251 C HA 0.666 nan 4.460 nan 0.000 0.329 251 C C -2.083 172.890 174.990 -0.029 0.000 1.394 251 C CA -2.303 56.655 59.018 -0.100 0.000 1.291 251 C CB 3.538 31.201 27.740 -0.128 0.000 1.606 251 C HN 0.775 8.989 8.230 -0.025 0.000 0.463 252 D N 1.125 121.505 120.400 -0.033 0.000 2.308 252 D HA 0.415 nan 4.640 nan 0.000 0.251 252 D C -0.109 176.184 176.300 -0.011 0.000 1.127 252 D CA -2.302 51.699 54.000 0.002 0.000 0.876 252 D CB 1.631 42.437 40.800 0.010 0.000 1.176 252 D HN 0.477 8.799 8.370 -0.079 0.000 0.446 253 P HA -0.220 nan 4.420 nan 0.000 0.217 253 P C 1.461 178.758 177.300 -0.005 0.000 1.148 253 P CA 2.095 65.195 63.100 -0.001 0.000 0.834 253 P CB 0.010 31.715 31.700 0.008 0.000 0.783 254 S N -0.728 114.969 115.700 -0.004 0.000 2.420 254 S HA -0.246 nan 4.470 nan 0.000 0.237 254 S C 1.489 176.080 174.600 -0.014 0.000 1.023 254 S CA 2.684 60.880 58.200 -0.005 0.000 0.991 254 S CB 0.015 63.214 63.200 -0.002 0.000 0.792 254 S HN -0.381 8.137 8.310 0.000 -0.208 0.488 255 I N -7.972 112.584 120.570 -0.024 0.000 4.154 255 I HA 0.407 nan 4.170 nan 0.000 0.334 255 I C 0.563 176.658 176.117 -0.036 0.000 1.371 255 I CA -1.349 59.931 61.300 -0.034 0.000 1.110 255 I CB 0.659 38.630 38.000 -0.049 0.000 1.085 255 I HN -0.357 7.801 8.210 -0.025 0.037 0.398 256 Q N 2.771 122.555 119.800 -0.026 0.000 2.096 256 Q HA -0.422 nan 4.340 nan 0.000 0.208 256 Q C 2.198 178.188 176.000 -0.017 0.000 0.993 256 Q CA 4.033 59.825 55.803 -0.020 0.000 0.862 256 Q CB -0.529 28.204 28.738 -0.008 0.000 0.915 256 Q HN 0.182 8.230 8.270 -0.021 0.210 0.416 257 N N -1.976 116.716 118.700 -0.014 0.000 2.333 257 N HA -0.147 nan 4.740 nan 0.000 0.178 257 N C 2.032 177.529 175.510 -0.021 0.000 1.018 257 N CA 2.875 55.918 53.050 -0.012 0.000 0.882 257 N CB -0.227 38.256 38.487 -0.007 0.000 0.984 257 N HN 0.074 8.433 8.380 -0.013 0.013 0.434 258 Q N 1.476 121.260 119.800 -0.027 0.000 2.050 258 Q HA -0.276 nan 4.340 nan 0.000 0.202 258 Q C 2.371 178.344 176.000 -0.045 0.000 0.980 258 Q CA 3.141 58.923 55.803 -0.034 0.000 0.840 258 Q CB -0.155 28.563 28.738 -0.034 0.000 0.898 258 Q HN -0.284 7.892 8.270 -0.025 0.078 0.424 259 I N -0.780 119.759 120.570 -0.051 0.000 2.163 259 I HA -0.525 nan 4.170 nan 0.000 0.243 259 I C 1.627 177.712 176.117 -0.054 0.000 1.085 259 I CA 4.341 65.604 61.300 -0.062 0.000 1.347 259 I CB -0.275 37.683 38.000 -0.071 0.000 1.044 259 I HN 0.043 8.224 8.210 -0.048 0.000 0.408 260 V N -0.413 119.478 119.914 -0.039 0.000 2.282 260 V HA -0.563 nan 4.120 nan 0.000 0.249 260 V C 2.368 178.421 176.094 -0.067 0.000 1.057 260 V CA 4.426 66.704 62.300 -0.037 0.000 1.032 260 V CB -1.245 30.571 31.823 -0.012 0.000 0.645 260 V HN -0.613 7.557 8.190 -0.032 0.000 0.447 261 E N -1.582 118.584 120.200 -0.057 0.000 2.051 261 E HA -0.306 nan 4.350 nan 0.000 0.192 261 E C 2.802 179.350 176.600 -0.087 0.000 0.991 261 E CA 2.846 59.207 56.400 -0.066 0.000 0.799 261 E CB -0.730 28.942 29.700 -0.045 0.000 0.748 261 E HN -0.287 8.047 8.360 -0.043 0.000 0.449 262 K N -0.952 119.402 120.400 -0.078 0.000 2.097 262 K HA -0.241 nan 4.320 nan 0.000 0.206 262 K C 2.643 179.182 176.600 -0.102 0.000 1.049 262 K CA 2.571 58.808 56.287 -0.083 0.000 0.933 262 K CB -0.171 32.287 32.500 -0.069 0.000 0.717 262 K HN -0.148 8.063 8.250 -0.066 0.000 0.442 263 L N -1.235 119.932 121.223 -0.094 0.000 1.994 263 L HA -0.387 nan 4.340 nan 0.000 0.208 263 L C 1.814 178.580 176.870 -0.172 0.000 1.071 263 L CA 3.295 58.086 54.840 -0.081 0.000 0.745 263 L CB -0.355 41.687 42.059 -0.029 0.000 0.892 263 L HN 0.480 8.659 8.230 -0.085 0.000 0.431 264 K N -2.722 117.520 120.400 -0.264 0.000 2.280 264 K HA -0.360 nan 4.320 nan 0.000 0.202 264 K C 2.263 178.706 176.600 -0.261 0.000 1.047 264 K CA 2.877 58.914 56.287 -0.416 0.000 0.942 264 K CB -0.688 31.463 32.500 -0.582 0.000 0.739 264 K HN -0.217 7.898 8.250 -0.226 0.000 0.457 265 K N 0.621 120.900 120.400 -0.202 0.000 2.001 265 K HA -0.272 nan 4.320 nan 0.000 0.208 265 K C 2.185 178.627 176.600 -0.264 0.000 1.048 265 K CA 3.029 59.209 56.287 -0.180 0.000 0.932 265 K CB -0.126 32.292 32.500 -0.137 0.000 0.715 265 K HN -0.361 7.657 8.250 -0.181 0.123 0.437 266 S N 0.909 116.415 115.700 -0.323 0.000 2.399 266 S HA -0.299 nan 4.470 nan 0.000 0.231 266 S C 2.120 176.193 174.600 -0.879 0.000 1.022 266 S CA 3.037 60.867 58.200 -0.616 0.000 0.983 266 S CB -0.071 62.845 63.200 -0.473 0.000 0.803 266 S HN -0.475 7.691 8.310 -0.241 0.000 0.480 267 L N 0.857 121.815 121.223 -0.442 0.000 2.083 267 L HA -0.286 nan 4.340 nan 0.000 0.209 267 L C 1.159 177.918 176.870 -0.186 0.000 1.083 267 L CA 2.741 57.440 54.840 -0.234 0.000 0.752 267 L CB -0.837 41.104 42.059 -0.196 0.000 0.899 267 L HN 0.135 8.068 8.230 -0.329 0.099 0.433 268 K N -0.940 119.336 120.400 -0.208 0.000 2.148 268 K HA -0.360 nan 4.320 nan 0.000 0.204 268 K C 2.580 179.077 176.600 -0.173 0.000 1.050 268 K CA 3.591 59.799 56.287 -0.131 0.000 0.942 268 K CB -0.420 32.015 32.500 -0.107 0.000 0.724 268 K HN -0.504 7.500 8.250 -0.237 0.104 0.446 269 D N -1.239 118.969 120.400 -0.320 0.000 2.219 269 D HA -0.192 nan 4.640 nan 0.000 0.205 269 D C 1.569 177.795 176.300 -0.125 0.000 0.970 269 D CA 2.965 56.801 54.000 -0.273 0.000 0.851 269 D CB -0.483 40.094 40.800 -0.372 0.000 0.943 269 D HN -0.438 7.551 8.370 -0.425 0.126 0.488 270 F N -3.356 116.443 119.950 -0.251 0.000 2.343 270 F HA 0.047 nan 4.527 nan 0.000 0.286 270 F C 0.826 176.189 175.800 -0.728 0.000 1.057 270 F CA 1.097 58.766 58.000 -0.552 0.000 1.365 270 F CB 0.518 39.008 39.000 -0.850 0.000 1.114 270 F HN -0.658 7.193 8.300 -0.517 0.139 0.545 271 Y N -6.354 114.057 120.300 0.186 0.000 2.531 271 Y HA 0.056 nan 4.550 nan 0.000 0.249 271 Y C -0.178 175.734 175.900 0.020 0.000 1.168 271 Y CA -0.511 57.645 58.100 0.094 0.000 1.226 271 Y CB 0.536 39.011 38.460 0.024 0.000 1.177 271 Y HN -0.272 7.929 8.280 -0.130 0.000 0.527 272 G N -0.103 108.731 108.800 0.055 0.000 2.593 272 G HA2 -0.378 nan 3.960 nan 0.000 0.237 272 G HA3 -0.378 nan 3.960 nan 0.000 0.237 272 G C -0.329 174.584 174.900 0.023 0.000 1.312 272 G CA 0.018 45.133 45.100 0.023 0.000 0.896 272 G HN -0.713 7.576 8.290 -0.002 0.000 0.574 273 E N 1.346 121.552 120.200 0.010 0.000 2.072 273 E HA -0.136 nan 4.350 nan 0.000 0.190 273 E C -0.333 176.272 176.600 0.009 0.000 0.982 273 E CA 1.691 58.094 56.400 0.006 0.000 0.803 273 E CB 0.329 30.025 29.700 -0.005 0.000 0.755 273 E HN 0.164 8.527 8.360 0.005 0.000 0.453 274 D N -2.417 117.985 120.400 0.003 0.000 2.425 274 D HA 0.151 nan 4.640 nan 0.000 0.240 274 D C 0.019 176.314 176.300 -0.010 0.000 1.080 274 D CA -1.004 52.988 54.000 -0.014 0.000 0.836 274 D CB 1.329 42.106 40.800 -0.038 0.000 1.125 274 D HN -0.599 7.774 8.370 0.005 0.000 0.525 275 A N 6.543 129.345 122.820 -0.030 0.000 2.015 275 A HA -0.199 nan 4.320 nan 0.000 0.219 275 A C 1.458 178.995 177.584 -0.080 0.000 1.163 275 A CA 2.657 54.634 52.037 -0.100 0.000 0.646 275 A CB -0.008 18.692 19.000 -0.501 0.000 0.806 275 A HN 0.774 8.909 8.150 -0.024 0.000 0.448 276 K N -2.154 118.108 120.400 -0.229 0.000 2.519 276 K HA -0.254 nan 4.320 nan 0.000 0.196 276 K C 1.124 177.607 176.600 -0.195 0.000 1.041 276 K CA 2.176 58.147 56.287 -0.526 0.000 0.954 276 K CB -0.070 31.930 32.500 -0.834 0.000 0.774 276 K HN -0.462 7.903 8.250 -0.165 -0.213 0.480 277 Q N -3.633 116.122 119.800 -0.076 0.000 2.373 277 Q HA 0.078 nan 4.340 nan 0.000 0.210 277 Q C -0.314 175.720 176.000 0.056 0.000 0.913 277 Q CA -0.149 55.645 55.803 -0.015 0.000 0.911 277 Q CB 0.666 29.396 28.738 -0.013 0.000 1.040 277 Q HN -0.581 7.443 8.270 -0.063 0.208 0.521 278 S N -0.060 115.713 115.700 0.122 0.000 2.510 278 S HA -0.041 nan 4.470 nan 0.000 0.279 278 S C 0.819 175.570 174.600 0.252 0.000 1.284 278 S CA -0.376 57.958 58.200 0.222 0.000 1.059 278 S CB 0.694 64.144 63.200 0.417 0.000 0.901 278 S HN -0.442 7.801 8.310 0.104 0.129 0.491 279 R N 7.777 128.395 120.500 0.197 0.000 2.235 279 R HA -0.077 nan 4.340 nan 0.000 0.213 279 R C 0.132 176.589 176.300 0.261 0.000 1.059 279 R CA 1.428 57.641 56.100 0.187 0.000 0.997 279 R CB -0.150 30.225 30.300 0.125 0.000 0.884 279 R HN 0.660 9.022 8.270 0.153 0.000 0.462 280 D N -3.254 117.353 120.400 0.345 0.000 2.328 280 D HA -0.032 nan 4.640 nan 0.000 0.226 280 D C -0.697 175.963 176.300 0.600 0.000 1.066 280 D CA 0.710 54.980 54.000 0.450 0.000 0.861 280 D CB 0.278 41.328 40.800 0.416 0.000 0.912 280 D HN -0.573 7.945 8.370 0.337 0.054 0.521 281 Y N 1.101 121.608 120.300 0.345 0.000 2.341 281 Y HA 0.013 nan 4.550 nan 0.000 0.337 281 Y C -1.706 174.288 175.900 0.157 0.000 1.014 281 Y CA -0.273 57.926 58.100 0.165 0.000 1.111 281 Y CB 1.673 40.109 38.460 -0.039 0.000 1.194 281 Y HN -0.915 7.582 8.280 0.498 0.082 0.462 282 G N 2.969 111.570 108.800 -0.331 0.000 2.562 282 G HA2 0.051 nan 3.960 nan 0.000 0.275 282 G HA3 0.051 nan 3.960 nan 0.000 0.275 282 G C -1.502 173.279 174.900 -0.199 0.000 1.196 282 G CA -0.793 44.188 45.100 -0.197 0.000 0.908 282 G HN 0.128 8.099 8.290 -0.531 0.000 0.524 283 R N -0.652 119.833 120.500 -0.025 0.000 2.664 283 R HA 0.311 nan 4.340 nan 0.000 0.286 283 R C -0.753 175.579 176.300 0.054 0.000 0.967 283 R CA -2.097 54.043 56.100 0.066 0.000 0.933 283 R CB 2.357 32.725 30.300 0.112 0.000 1.146 283 R HN -0.345 7.920 8.270 -0.009 0.000 0.468 284 I N 5.085 125.720 120.570 0.108 0.000 2.710 284 I HA -0.066 nan 4.170 nan 0.000 0.286 284 I C 0.601 176.749 176.117 0.051 0.000 1.181 284 I CA -0.130 61.237 61.300 0.111 0.000 1.430 284 I CB -0.423 37.705 38.000 0.215 0.000 1.367 284 I HN 0.096 8.406 8.210 0.167 0.000 0.577 285 I N 6.680 127.223 120.570 -0.044 0.000 2.113 285 I HA -0.506 nan 4.170 nan 0.000 0.242 285 I C -1.469 174.567 176.117 -0.135 0.000 1.057 285 I CA 2.886 64.079 61.300 -0.179 0.000 1.314 285 I CB 0.504 38.079 38.000 -0.709 0.000 1.022 285 I HN 0.421 8.621 8.210 -0.017 0.000 0.408 286 N N -5.801 112.840 118.700 -0.100 0.000 3.243 286 N HA 0.011 nan 4.740 nan 0.000 0.280 286 N C -1.033 174.501 175.510 0.040 0.000 1.545 286 N CA -1.171 51.853 53.050 -0.043 0.000 0.854 286 N CB 0.777 39.210 38.487 -0.091 0.000 1.612 286 N HN -0.727 7.606 8.380 -0.078 0.000 0.577 287 D N 0.426 120.827 120.400 0.003 0.000 2.097 287 D HA -0.291 nan 4.640 nan 0.000 0.195 287 D C 2.012 178.350 176.300 0.064 0.000 0.989 287 D CA 4.189 58.209 54.000 0.033 0.000 0.827 287 D CB -0.326 40.457 40.800 -0.028 0.000 0.966 287 D HN 0.326 8.677 8.370 -0.032 0.000 0.456 288 R N -0.754 119.721 120.500 -0.042 0.000 2.094 288 R HA -0.378 nan 4.340 nan 0.000 0.239 288 R C 2.402 178.599 176.300 -0.172 0.000 1.137 288 R CA 3.209 59.224 56.100 -0.141 0.000 0.943 288 R CB -0.258 29.886 30.300 -0.259 0.000 0.850 288 R HN 0.175 8.410 8.270 -0.059 0.000 0.433 289 H N -1.595 117.459 119.070 -0.027 0.000 2.395 289 H HA -0.193 nan 4.556 nan 0.000 0.299 289 H C 2.233 177.570 175.328 0.016 0.000 1.070 289 H CA 3.737 59.782 56.048 -0.003 0.000 1.356 289 H CB 0.047 29.789 29.762 -0.032 0.000 1.401 289 H HN -0.145 8.459 8.280 -0.045 -0.351 0.524 290 F N 1.293 121.252 119.950 0.014 0.000 2.120 290 F HA -0.511 nan 4.527 nan 0.000 0.300 290 F C 1.471 177.201 175.800 -0.117 0.000 1.095 290 F CA 3.596 61.571 58.000 -0.042 0.000 1.249 290 F CB 0.127 39.092 39.000 -0.058 0.000 0.995 290 F HN 0.057 8.439 8.300 0.268 0.079 0.480 291 Q N -2.114 117.640 119.800 -0.076 0.000 2.016 291 Q HA -0.341 nan 4.340 nan 0.000 0.200 291 Q C 2.508 178.381 176.000 -0.211 0.000 0.978 291 Q CA 3.103 58.791 55.803 -0.192 0.000 0.833 291 Q CB -0.556 28.147 28.738 -0.058 0.000 0.895 291 Q HN 0.176 8.514 8.270 0.113 0.000 0.427 292 R N -0.767 119.660 120.500 -0.122 0.000 2.091 292 R HA -0.303 nan 4.340 nan 0.000 0.238 292 R C 2.732 178.983 176.300 -0.082 0.000 1.136 292 R CA 3.125 59.176 56.100 -0.082 0.000 0.959 292 R CB -0.636 29.642 30.300 -0.036 0.000 0.856 292 R HN -0.443 7.769 8.270 -0.095 0.000 0.437 293 V N -0.420 119.441 119.914 -0.089 0.000 2.307 293 V HA -0.347 nan 4.120 nan 0.000 0.245 293 V C 2.531 178.516 176.094 -0.181 0.000 1.045 293 V CA 3.841 66.091 62.300 -0.083 0.000 1.024 293 V CB -1.117 30.676 31.823 -0.051 0.000 0.651 293 V HN 0.101 8.244 8.190 -0.079 0.000 0.449 294 K N 0.586 120.760 120.400 -0.378 0.000 2.044 294 K HA -0.361 nan 4.320 nan 0.000 0.210 294 K C 2.412 178.853 176.600 -0.266 0.000 1.049 294 K CA 3.365 59.363 56.287 -0.481 0.000 0.927 294 K CB -0.321 31.615 32.500 -0.941 0.000 0.713 294 K HN -0.169 7.795 8.250 -0.476 0.000 0.443 295 G N -3.254 105.415 108.800 -0.219 0.000 2.501 295 G HA2 -0.195 nan 3.960 nan 0.000 0.220 295 G HA3 -0.195 nan 3.960 nan 0.000 0.220 295 G C 1.633 176.496 174.900 -0.061 0.000 1.114 295 G CA 1.620 46.649 45.100 -0.118 0.000 0.757 295 G HN 0.093 8.230 8.290 -0.255 0.000 0.559 296 L N -0.434 120.756 121.223 -0.055 0.000 2.465 296 L HA -0.217 nan 4.340 nan 0.000 0.224 296 L C 0.634 177.505 176.870 0.002 0.000 1.145 296 L CA 1.469 56.300 54.840 -0.016 0.000 0.834 296 L CB -0.197 41.862 42.059 -0.001 0.000 0.944 296 L HN -0.602 7.409 8.230 -0.081 0.171 0.451 297 I N -4.819 115.749 120.570 -0.002 0.000 3.030 297 I HA -0.193 nan 4.170 nan 0.000 0.270 297 I C -0.164 175.974 176.117 0.035 0.000 1.211 297 I CA 0.991 62.308 61.300 0.029 0.000 1.479 297 I CB 0.107 38.136 38.000 0.048 0.000 1.105 297 I HN -0.519 7.502 8.210 -0.031 0.171 0.447 298 D N 2.131 122.545 120.400 0.022 0.000 2.449 298 D HA -0.181 nan 4.640 nan 0.000 0.236 298 D C -0.740 175.577 176.300 0.027 0.000 1.149 298 D CA 2.307 56.324 54.000 0.029 0.000 0.878 298 D CB 0.028 40.838 40.800 0.016 0.000 1.198 298 D HN -0.659 7.562 8.370 0.003 0.151 0.446 299 N N -1.588 117.130 118.700 0.030 0.000 2.693 299 N HA -0.416 nan 4.740 nan 0.000 0.249 299 N C -0.997 174.530 175.510 0.028 0.000 1.119 299 N CA 1.461 54.526 53.050 0.026 0.000 0.717 299 N CB -0.697 37.802 38.487 0.021 0.000 1.071 299 N HN 0.245 8.646 8.380 0.034 0.000 0.555 300 Q N -1.463 118.357 119.800 0.033 0.000 2.399 300 Q HA 0.256 nan 4.340 nan 0.000 0.276 300 Q C -1.003 175.020 176.000 0.038 0.000 1.098 300 Q CA -1.134 54.690 55.803 0.035 0.000 0.827 300 Q CB 3.068 31.829 28.738 0.039 0.000 1.386 300 Q HN -0.657 7.612 8.270 0.037 0.023 0.443 301 K N 3.517 123.940 120.400 0.038 0.000 2.183 301 K HA 0.101 nan 4.320 nan 0.000 0.272 301 K C -1.067 175.561 176.600 0.047 0.000 1.113 301 K CA -0.598 55.712 56.287 0.038 0.000 0.949 301 K CB -0.503 32.018 32.500 0.034 0.000 1.365 301 K HN 0.490 8.763 8.250 0.038 0.000 0.420 302 V N 3.954 123.896 119.914 0.048 0.000 2.403 302 V HA -0.069 nan 4.120 nan 0.000 0.265 302 V C -0.050 176.079 176.094 0.058 0.000 1.034 302 V CA 0.372 62.706 62.300 0.056 0.000 1.036 302 V CB -1.592 30.260 31.823 0.049 0.000 1.032 302 V HN 0.199 8.414 8.190 0.042 0.000 0.478 303 A N 7.830 130.697 122.820 0.080 0.000 2.178 303 A HA 0.117 nan 4.320 nan 0.000 0.211 303 A C -1.548 176.128 177.584 0.153 0.000 1.157 303 A CA 0.973 53.064 52.037 0.090 0.000 0.780 303 A CB 1.252 20.299 19.000 0.079 0.000 0.828 303 A HN 0.452 8.655 8.150 0.087 0.000 0.476 304 H N -4.369 114.715 119.070 0.025 0.000 3.060 304 H HA 0.017 nan 4.556 nan 0.000 0.330 304 H C -1.305 174.033 175.328 0.018 0.000 1.305 304 H CA -0.136 55.920 56.048 0.012 0.000 1.209 304 H CB 2.971 32.736 29.762 0.005 0.000 1.913 304 H HN -0.757 7.562 8.280 0.142 0.047 0.534 305 G N 4.473 112.946 108.800 -0.544 0.000 2.575 305 G HA2 -0.381 nan 3.960 nan 0.000 0.267 305 G HA3 -0.381 nan 3.960 nan 0.000 0.267 305 G C -0.835 174.015 174.900 -0.085 0.000 1.264 305 G CA 0.789 45.734 45.100 -0.259 0.000 0.935 305 G HN 0.353 8.018 8.290 -1.041 0.000 0.568 306 G N -2.697 106.103 108.800 0.001 0.000 2.231 306 G HA2 -0.289 nan 3.960 nan 0.000 0.206 306 G HA3 -0.289 nan 3.960 nan 0.000 0.206 306 G C -0.763 174.187 174.900 0.084 0.000 0.996 306 G CA 0.121 45.258 45.100 0.061 0.000 0.645 306 G HN 0.455 8.751 8.290 0.010 0.000 0.498 307 T N -2.970 111.593 114.554 0.015 0.000 2.899 307 T HA 0.306 nan 4.350 nan 0.000 0.284 307 T C -1.307 173.450 174.700 0.096 0.000 1.004 307 T CA -1.959 60.103 62.100 -0.063 0.000 1.043 307 T CB 0.678 69.513 68.868 -0.054 0.000 1.013 307 T HN -0.386 7.789 8.240 -0.011 0.058 0.518 308 W N -2.736 118.660 121.300 0.159 0.000 3.248 308 W HA 0.442 nan 4.660 nan 0.000 0.311 308 W C -2.510 174.229 176.519 0.367 0.000 1.258 308 W CA -1.813 55.686 57.345 0.256 0.000 1.191 308 W CB 2.194 31.753 29.460 0.165 0.000 1.389 308 W HN -0.334 7.466 8.180 -0.632 0.000 0.561 309 D N 2.124 123.037 120.400 0.855 0.000 2.440 309 D HA 0.277 nan 4.640 nan 0.000 0.239 309 D C -0.220 176.379 176.300 0.498 0.000 1.084 309 D CA -2.073 52.262 54.000 0.559 0.000 0.843 309 D CB 1.869 42.874 40.800 0.342 0.000 1.097 309 D HN -0.122 8.702 8.370 0.952 0.117 0.531 310 Q N 5.561 125.660 119.800 0.498 0.000 2.124 310 Q HA -0.325 nan 4.340 nan 0.000 0.202 310 Q C 1.921 177.750 176.000 -0.286 0.000 0.977 310 Q CA 3.459 59.159 55.803 -0.171 0.000 0.850 310 Q CB 0.189 29.020 28.738 0.154 0.000 0.901 310 Q HN 0.725 9.439 8.270 0.740 0.000 0.429 311 S N 1.438 117.112 115.700 -0.043 0.000 2.351 311 S HA -0.237 nan 4.470 nan 0.000 0.220 311 S C 1.089 175.654 174.600 -0.058 0.000 1.035 311 S CA 3.253 61.424 58.200 -0.047 0.000 1.031 311 S CB -0.184 63.020 63.200 0.006 0.000 0.928 311 S HN -0.022 8.477 8.310 0.066 -0.149 0.433 312 S N -1.266 114.438 115.700 0.007 0.000 2.660 312 S HA 0.052 nan 4.470 nan 0.000 0.227 312 S C -0.622 174.026 174.600 0.080 0.000 0.948 312 S CA -0.250 57.978 58.200 0.047 0.000 0.948 312 S CB 0.632 63.882 63.200 0.083 0.000 0.779 312 S HN -0.761 7.773 8.310 0.051 -0.193 0.487 313 R N -2.321 118.139 120.500 -0.066 0.000 3.405 313 R HA -0.519 nan 4.340 nan 0.000 0.258 313 R C -1.506 175.018 176.300 0.373 0.000 1.030 313 R CA 1.083 57.164 56.100 -0.032 0.000 0.691 313 R CB -2.524 27.779 30.300 0.004 0.000 1.093 313 R HN -0.559 7.380 8.270 -0.216 0.201 0.448 314 Y N -1.076 119.434 120.300 0.350 0.000 2.352 314 Y HA 0.170 nan 4.550 nan 0.000 0.326 314 Y C -1.913 174.313 175.900 0.543 0.000 1.166 314 Y CA -1.172 57.163 58.100 0.391 0.000 1.182 314 Y CB 2.582 41.215 38.460 0.290 0.000 1.216 314 Y HN -0.258 8.309 8.280 0.493 0.008 0.474 315 I N 5.358 125.695 120.570 -0.389 0.000 2.599 315 I HA 0.113 nan 4.170 nan 0.000 0.285 315 I C -1.946 173.844 176.117 -0.545 0.000 1.168 315 I CA -1.100 60.044 61.300 -0.259 0.000 1.060 315 I CB 3.823 41.781 38.000 -0.070 0.000 1.249 315 I HN 0.043 7.934 8.210 -0.532 0.000 0.442 316 A N 7.757 130.237 122.820 -0.567 0.000 2.466 316 A HA 0.170 nan 4.320 nan 0.000 0.238 316 A C -2.442 175.079 177.584 -0.104 0.000 1.074 316 A CA -1.535 50.285 52.037 -0.361 0.000 0.774 316 A CB -0.686 18.260 19.000 -0.090 0.000 1.015 316 A HN 0.526 8.481 8.150 -0.325 0.000 0.498 317 P HA -0.099 nan 4.420 nan 0.000 0.254 317 P C -1.508 175.855 177.300 0.105 0.000 1.467 317 P CA 0.418 63.429 63.100 -0.149 0.000 1.281 317 P CB -1.359 29.907 31.700 -0.725 0.000 1.754 318 T N 3.316 117.998 114.554 0.213 0.000 2.909 318 T HA 0.513 nan 4.350 nan 0.000 0.289 318 T C -1.025 173.837 174.700 0.269 0.000 1.005 318 T CA -2.002 60.221 62.100 0.205 0.000 1.084 318 T CB 1.518 70.463 68.868 0.128 0.000 0.975 318 T HN 0.015 8.390 8.240 0.243 0.011 0.509 319 I N 5.905 126.616 120.570 0.235 0.000 2.693 319 I HA 0.862 nan 4.170 nan 0.000 0.303 319 I C -1.387 174.812 176.117 0.136 0.000 1.025 319 I CA -1.357 60.059 61.300 0.194 0.000 1.086 319 I CB 3.407 41.509 38.000 0.171 0.000 1.268 319 I HN 0.470 8.704 8.210 0.226 0.112 0.440 320 L N 1.780 123.067 121.223 0.108 0.000 2.431 320 L HA 0.714 nan 4.340 nan 0.000 0.266 320 L C -1.568 175.342 176.870 0.066 0.000 0.978 320 L CA -1.118 53.771 54.840 0.081 0.000 0.822 320 L CB 3.173 45.276 42.059 0.074 0.000 1.310 320 L HN -0.177 8.119 8.230 0.110 0.000 0.409 321 V N -4.130 115.817 119.914 0.054 0.000 3.019 321 V HA 0.557 nan 4.120 nan 0.000 0.317 321 V C -0.617 175.498 176.094 0.035 0.000 1.094 321 V CA -3.016 59.309 62.300 0.041 0.000 1.000 321 V CB 2.174 34.019 31.823 0.035 0.000 1.060 321 V HN 0.243 8.465 8.190 0.053 0.000 0.443 322 D N -1.414 119.003 120.400 0.029 0.000 2.704 322 D HA -0.482 nan 4.640 nan 0.000 0.232 322 D C 0.008 176.326 176.300 0.030 0.000 1.183 322 D CA 1.625 55.641 54.000 0.026 0.000 0.647 322 D CB -1.814 39.001 40.800 0.024 0.000 1.013 322 D HN -0.132 8.530 8.370 0.025 -0.277 0.415 323 V N -1.495 118.438 119.914 0.032 0.000 2.649 323 V HA -0.077 nan 4.120 nan 0.000 0.292 323 V C -1.165 174.950 176.094 0.034 0.000 1.055 323 V CA 0.055 62.375 62.300 0.033 0.000 1.023 323 V CB 0.483 32.327 31.823 0.035 0.000 0.992 323 V HN -0.750 7.459 8.190 0.031 0.000 0.480 324 D N 4.516 124.937 120.400 0.035 0.000 2.280 324 D HA 0.367 nan 4.640 nan 0.000 0.243 324 D C 0.092 176.421 176.300 0.049 0.000 1.129 324 D CA -3.391 50.635 54.000 0.043 0.000 0.848 324 D CB 1.706 42.526 40.800 0.034 0.000 1.107 324 D HN -0.087 8.302 8.370 0.031 0.000 0.471 325 P HA -0.236 nan 4.420 nan 0.000 0.217 325 P C 0.457 177.777 177.300 0.034 0.000 1.148 325 P CA 2.143 65.308 63.100 0.108 0.000 0.828 325 P CB 0.223 32.046 31.700 0.206 0.000 0.783 326 Q N -3.893 115.923 119.800 0.026 0.000 2.444 326 Q HA -0.044 nan 4.340 nan 0.000 0.206 326 Q C 0.270 176.273 176.000 0.004 0.000 0.948 326 Q CA -0.805 55.002 55.803 0.006 0.000 0.946 326 Q CB -0.319 28.423 28.738 0.008 0.000 1.027 326 Q HN -0.540 7.950 8.270 0.038 -0.197 0.513 327 S N 1.350 117.056 115.700 0.010 0.000 2.592 327 S HA 0.270 nan 4.470 nan 0.000 0.271 327 S C -0.045 174.556 174.600 0.002 0.000 1.326 327 S CA -2.017 56.188 58.200 0.008 0.000 1.024 327 S CB 0.355 63.564 63.200 0.014 0.000 0.921 327 S HN -0.167 7.967 8.310 0.016 0.185 0.527 328 P HA -0.157 nan 4.420 nan 0.000 0.218 328 P C 0.338 177.641 177.300 0.006 0.000 1.146 328 P CA 2.189 65.290 63.100 0.002 0.000 0.813 328 P CB -0.423 31.278 31.700 0.001 0.000 0.778 329 V N -5.744 114.175 119.914 0.008 0.000 2.809 329 V HA -0.132 nan 4.120 nan 0.000 0.256 329 V C 1.641 177.732 176.094 -0.004 0.000 1.080 329 V CA 2.719 65.028 62.300 0.015 0.000 1.102 329 V CB -0.822 31.016 31.823 0.025 0.000 0.705 329 V HN -0.506 7.653 8.190 0.008 0.036 0.475 330 M N -4.398 115.186 119.600 -0.027 0.000 2.383 330 M HA 0.319 nan 4.480 nan 0.000 0.247 330 M C 0.565 176.829 176.300 -0.060 0.000 1.117 330 M CA -1.225 54.028 55.300 -0.078 0.000 0.995 330 M CB -1.279 31.282 32.600 -0.065 0.000 1.480 330 M HN -0.026 8.114 8.290 -0.014 0.142 0.485 331 Q N -1.913 117.872 119.800 -0.026 0.000 2.378 331 Q HA 0.173 nan 4.340 nan 0.000 0.229 331 Q C 0.384 176.384 176.000 0.001 0.000 0.882 331 Q CA 0.356 56.147 55.803 -0.019 0.000 0.936 331 Q CB 1.609 30.339 28.738 -0.014 0.000 1.092 331 Q HN -0.538 7.524 8.270 -0.013 0.200 0.535 332 E N -2.127 118.084 120.200 0.019 0.000 2.343 332 E HA 0.183 nan 4.350 nan 0.000 0.270 332 E C -2.034 174.613 176.600 0.077 0.000 0.895 332 E CA -2.153 54.273 56.400 0.043 0.000 0.767 332 E CB 2.464 32.190 29.700 0.042 0.000 1.248 332 E HN -0.793 7.577 8.360 0.016 0.000 0.440 333 E N 1.393 121.657 120.200 0.106 0.000 2.406 333 E HA -0.150 nan 4.350 nan 0.000 0.258 333 E C -0.235 176.485 176.600 0.200 0.000 1.043 333 E CA -0.085 56.415 56.400 0.166 0.000 0.929 333 E CB 0.182 29.992 29.700 0.183 0.000 0.969 333 E HN 0.229 8.643 8.360 0.089 0.000 0.462 334 I N 6.879 127.563 120.570 0.190 0.000 2.436 334 I HA -0.146 nan 4.170 nan 0.000 0.289 334 I C -0.248 176.019 176.117 0.250 0.000 1.083 334 I CA 0.359 61.764 61.300 0.175 0.000 1.372 334 I CB 0.242 38.308 38.000 0.111 0.000 1.408 334 I HN -0.235 8.287 8.210 0.177 -0.206 0.516 335 F N 9.828 129.824 119.950 0.076 0.000 2.732 335 F HA 0.150 nan 4.527 nan 0.000 0.312 335 F C -1.179 174.663 175.800 0.070 0.000 1.240 335 F CA -1.788 56.255 58.000 0.071 0.000 1.211 335 F CB -0.178 38.889 39.000 0.112 0.000 1.331 335 F HN 0.409 8.926 8.300 0.362 0.000 0.537 336 G N 0.043 108.864 108.800 0.034 0.000 2.682 336 G HA2 0.264 nan 3.960 nan 0.000 0.303 336 G HA3 0.264 nan 3.960 nan 0.000 0.303 336 G C -2.738 172.152 174.900 -0.017 0.000 1.341 336 G CA -0.026 45.082 45.100 0.015 0.000 0.784 336 G HN -0.867 7.363 8.290 0.004 0.061 0.497 337 P HA 0.173 nan 4.420 nan 0.000 0.227 337 P C -1.998 175.464 177.300 0.270 0.000 1.801 337 P CA -0.541 62.686 63.100 0.212 0.000 0.971 337 P CB -1.085 30.899 31.700 0.474 0.000 1.653 338 V N 0.823 120.802 119.914 0.109 0.000 2.370 338 V HA 0.313 nan 4.120 nan 0.000 0.283 338 V C -1.733 174.409 176.094 0.080 0.000 1.023 338 V CA -1.375 60.999 62.300 0.124 0.000 0.857 338 V CB 0.933 32.803 31.823 0.079 0.000 0.985 338 V HN -0.668 7.462 8.190 0.040 0.084 0.443 339 M N 8.908 128.585 119.600 0.127 0.000 2.027 339 M HA 0.562 nan 4.480 nan 0.000 0.329 339 M C -3.156 173.209 176.300 0.109 0.000 0.971 339 M CA -3.773 51.577 55.300 0.085 0.000 0.933 339 M CB 2.174 34.818 32.600 0.073 0.000 1.392 339 M HN 0.400 8.812 8.290 0.204 0.000 0.394 340 P HA 0.418 nan 4.420 nan 0.000 0.274 340 P C -1.701 175.669 177.300 0.116 0.000 1.231 340 P CA -0.296 62.868 63.100 0.107 0.000 0.790 340 P CB 0.639 32.399 31.700 0.100 0.000 0.951 341 I N 0.245 120.865 120.570 0.083 0.000 2.447 341 I HA 0.487 nan 4.170 nan 0.000 0.287 341 I C -1.669 174.476 176.117 0.047 0.000 1.023 341 I CA -0.768 60.571 61.300 0.064 0.000 1.083 341 I CB 2.492 40.513 38.000 0.035 0.000 1.245 341 I HN -0.365 7.886 8.210 0.070 0.000 0.434 342 V N 7.431 127.370 119.914 0.042 0.000 2.448 342 V HA 0.434 nan 4.120 nan 0.000 0.295 342 V C -1.018 175.049 176.094 -0.046 0.000 1.025 342 V CA -1.369 60.920 62.300 -0.018 0.000 0.859 342 V CB 2.310 34.077 31.823 -0.092 0.000 0.988 342 V HN 0.799 9.031 8.190 0.071 0.000 0.431 343 C N 7.340 126.622 119.300 -0.029 0.000 2.466 343 C HA 0.721 nan 4.460 nan 0.000 0.379 343 C C -0.658 174.323 174.990 -0.015 0.000 1.251 343 C CA -0.418 58.591 59.018 -0.015 0.000 2.263 343 C CB -0.184 27.558 27.740 0.003 0.000 2.511 343 C HN 0.382 8.604 8.230 -0.014 0.000 0.573 344 V N -0.974 118.948 119.914 0.014 0.000 2.888 344 V HA 0.352 nan 4.120 nan 0.000 0.309 344 V C -1.267 174.866 176.094 0.064 0.000 1.114 344 V CA -2.207 60.118 62.300 0.042 0.000 0.940 344 V CB 2.653 34.509 31.823 0.055 0.000 1.021 344 V HN 0.596 8.695 8.190 0.021 0.104 0.426 345 R N 1.255 121.792 120.500 0.062 0.000 2.236 345 R HA 0.058 nan 4.340 nan 0.000 0.208 345 R C -0.343 175.998 176.300 0.070 0.000 1.036 345 R CA 0.198 56.333 56.100 0.058 0.000 1.001 345 R CB 0.073 30.402 30.300 0.047 0.000 0.896 345 R HN 0.059 8.812 8.270 0.061 -0.447 0.464 346 S N -4.474 111.277 115.700 0.085 0.000 2.672 346 S HA 0.080 nan 4.470 nan 0.000 0.271 346 S C -0.447 174.206 174.600 0.088 0.000 1.171 346 S CA -0.891 57.361 58.200 0.087 0.000 0.817 346 S CB 2.346 65.578 63.200 0.054 0.000 1.150 346 S HN -0.609 7.722 8.310 0.086 0.030 0.478 347 L N 1.260 122.513 121.223 0.050 0.000 2.072 347 L HA -0.064 nan 4.340 nan 0.000 0.205 347 L C 0.582 177.391 176.870 -0.102 0.000 1.079 347 L CA 3.124 57.910 54.840 -0.091 0.000 0.752 347 L CB -0.321 41.689 42.059 -0.082 0.000 0.906 347 L HN 0.475 8.743 8.230 0.063 0.000 0.436 348 E N -1.442 118.738 120.200 -0.033 0.000 2.097 348 E HA -0.466 nan 4.350 nan 0.000 0.196 348 E C 1.905 178.507 176.600 0.004 0.000 1.000 348 E CA 3.365 59.754 56.400 -0.018 0.000 0.804 348 E CB -0.965 28.736 29.700 0.003 0.000 0.740 348 E HN 0.100 8.455 8.360 -0.010 0.000 0.454 349 E N -0.715 119.501 120.200 0.026 0.000 2.047 349 E HA -0.278 nan 4.350 nan 0.000 0.191 349 E C 1.994 178.647 176.600 0.089 0.000 0.987 349 E CA 2.733 59.173 56.400 0.067 0.000 0.799 349 E CB -0.206 29.539 29.700 0.076 0.000 0.752 349 E HN -0.679 7.616 8.360 0.026 0.081 0.449 350 A N -0.421 122.417 122.820 0.030 0.000 1.917 350 A HA -0.275 nan 4.320 nan 0.000 0.219 350 A C 2.348 179.958 177.584 0.044 0.000 1.182 350 A CA 3.111 55.155 52.037 0.012 0.000 0.633 350 A CB -0.780 18.088 19.000 -0.218 0.000 0.819 350 A HN -0.337 7.741 8.150 0.003 0.075 0.448 351 I N -1.769 118.782 120.570 -0.032 0.000 2.179 351 I HA -0.635 nan 4.170 nan 0.000 0.242 351 I C 2.013 178.165 176.117 0.059 0.000 1.088 351 I CA 4.375 65.670 61.300 -0.009 0.000 1.357 351 I CB -0.193 37.778 38.000 -0.049 0.000 1.051 351 I HN 0.044 8.197 8.210 -0.080 0.009 0.409 352 Q N -0.859 118.985 119.800 0.072 0.000 2.124 352 Q HA -0.387 nan 4.340 nan 0.000 0.202 352 Q C 2.692 178.760 176.000 0.113 0.000 0.977 352 Q CA 3.215 59.063 55.803 0.075 0.000 0.850 352 Q CB -0.039 28.738 28.738 0.065 0.000 0.901 352 Q HN -0.314 7.991 8.270 0.058 0.000 0.429 353 F N 0.764 120.736 119.950 0.035 0.000 2.069 353 F HA -0.347 nan 4.527 nan 0.000 0.298 353 F C 1.803 177.648 175.800 0.075 0.000 1.113 353 F CA 3.567 61.605 58.000 0.063 0.000 1.214 353 F CB 0.164 39.225 39.000 0.102 0.000 0.978 353 F HN -0.192 8.285 8.300 0.304 0.005 0.474 354 I N -1.521 119.246 120.570 0.330 0.000 2.179 354 I HA -0.621 nan 4.170 nan 0.000 0.242 354 I C 2.047 178.205 176.117 0.069 0.000 1.088 354 I CA 3.913 65.346 61.300 0.222 0.000 1.357 354 I CB -0.340 37.768 38.000 0.181 0.000 1.051 354 I HN -0.509 7.920 8.210 0.367 0.000 0.409 355 N N 0.418 119.142 118.700 0.040 0.000 2.309 355 N HA -0.208 nan 4.740 nan 0.000 0.182 355 N C 1.728 177.221 175.510 -0.028 0.000 1.018 355 N CA 2.428 55.480 53.050 0.004 0.000 0.876 355 N CB -0.599 37.889 38.487 0.003 0.000 0.972 355 N HN -0.167 8.250 8.380 0.062 0.000 0.434 356 Q N -2.721 117.042 119.800 -0.063 0.000 2.482 356 Q HA -0.042 nan 4.340 nan 0.000 0.209 356 Q C -0.490 175.433 176.000 -0.128 0.000 0.961 356 Q CA 0.578 56.318 55.803 -0.104 0.000 0.945 356 Q CB -0.068 28.580 28.738 -0.150 0.000 1.012 356 Q HN -0.426 7.671 8.270 -0.059 0.137 0.515 357 R N -1.283 119.156 120.500 -0.103 0.000 2.888 357 R HA 0.140 nan 4.340 nan 0.000 0.266 357 R C -1.736 174.548 176.300 -0.026 0.000 1.020 357 R CA -1.852 54.199 56.100 -0.082 0.000 0.963 357 R CB 2.737 32.976 30.300 -0.102 0.000 1.197 357 R HN -0.555 7.490 8.270 -0.068 0.184 0.481 358 E N 1.675 121.867 120.200 -0.015 0.000 2.508 358 E HA -0.212 nan 4.350 nan 0.000 0.266 358 E C -0.441 176.170 176.600 0.018 0.000 1.010 358 E CA 0.359 56.759 56.400 0.001 0.000 0.955 358 E CB 0.450 30.154 29.700 0.007 0.000 0.946 358 E HN 0.097 8.443 8.360 -0.023 0.000 0.454 359 K N 2.158 122.565 120.400 0.012 0.000 2.401 359 K HA 0.015 nan 4.320 nan 0.000 0.278 359 K C -1.807 174.810 176.600 0.029 0.000 1.018 359 K CA -1.067 55.230 56.287 0.015 0.000 0.981 359 K CB -0.050 32.450 32.500 -0.000 0.000 0.933 359 K HN 0.186 8.438 8.250 0.003 0.000 0.477 360 P HA 0.207 nan 4.420 nan 0.000 0.287 360 P C -0.187 177.136 177.300 0.038 0.000 1.279 360 P CA -1.303 61.830 63.100 0.056 0.000 0.867 360 P CB 1.933 33.679 31.700 0.076 0.000 1.127 361 L N 0.058 121.320 121.223 0.063 0.000 2.083 361 L HA -0.118 nan 4.340 nan 0.000 0.209 361 L C -0.869 176.052 176.870 0.084 0.000 1.083 361 L CA 2.465 57.353 54.840 0.080 0.000 0.752 361 L CB 0.404 42.543 42.059 0.133 0.000 0.899 361 L HN 0.559 8.839 8.230 0.085 0.000 0.433 362 A N -5.089 117.748 122.820 0.028 0.000 2.479 362 A HA 0.613 nan 4.320 nan 0.000 0.296 362 A C -2.097 175.323 177.584 -0.274 0.000 1.121 362 A CA -1.206 50.741 52.037 -0.150 0.000 0.743 362 A CB 3.012 21.910 19.000 -0.169 0.000 1.323 362 A HN -0.700 7.473 8.150 0.051 0.008 0.415 363 L N -0.473 120.449 121.223 -0.502 0.000 2.528 363 L HA 0.471 nan 4.340 nan 0.000 0.267 363 L C -2.339 174.257 176.870 -0.456 0.000 0.961 363 L CA -0.258 54.386 54.840 -0.326 0.000 0.866 363 L CB 3.248 45.205 42.059 -0.170 0.000 1.248 363 L HN 0.098 7.929 8.230 -0.665 0.000 0.404 364 Y N 4.659 124.976 120.300 0.029 0.000 2.409 364 Y HA 0.500 nan 4.550 nan 0.000 0.339 364 Y C -1.406 174.556 175.900 0.102 0.000 1.033 364 Y CA -1.533 56.593 58.100 0.044 0.000 1.094 364 Y CB 2.738 41.302 38.460 0.174 0.000 1.210 364 Y HN 0.017 8.339 8.280 0.070 0.000 0.456 365 V N -0.017 119.984 119.914 0.145 0.000 2.577 365 V HA 0.671 nan 4.120 nan 0.000 0.303 365 V C -1.641 174.441 176.094 -0.020 0.000 1.042 365 V CA -1.523 60.883 62.300 0.177 0.000 0.872 365 V CB 1.852 33.735 31.823 0.100 0.000 0.998 365 V HN 0.133 8.325 8.190 0.004 0.000 0.423 366 F N 6.094 126.111 119.950 0.113 0.000 2.460 366 F HA 0.668 nan 4.527 nan 0.000 0.341 366 F C -2.023 173.799 175.800 0.037 0.000 1.130 366 F CA -1.652 56.380 58.000 0.052 0.000 0.962 366 F CB 1.985 40.990 39.000 0.009 0.000 1.171 366 F HN 0.418 8.993 8.300 0.458 0.000 0.436 367 S N 4.476 120.270 115.700 0.156 0.000 2.597 367 S HA 0.325 nan 4.470 nan 0.000 0.274 367 S C -1.620 173.025 174.600 0.075 0.000 1.132 367 S CA -0.339 57.930 58.200 0.115 0.000 0.835 367 S CB 2.254 65.534 63.200 0.133 0.000 1.092 367 S HN 0.412 9.123 8.310 0.096 -0.343 0.457 368 N N 1.316 120.053 118.700 0.062 0.000 2.356 368 N HA 0.108 nan 4.740 nan 0.000 0.178 368 N C -0.674 174.858 175.510 0.037 0.000 1.075 368 N CA 0.826 53.902 53.050 0.043 0.000 0.889 368 N CB 1.050 39.560 38.487 0.037 0.000 0.999 368 N HN 0.321 8.740 8.380 0.064 0.000 0.464 369 N N 1.323 120.050 118.700 0.045 0.000 2.402 369 N HA 0.013 nan 4.740 nan 0.000 0.252 369 N C -0.015 175.516 175.510 0.035 0.000 1.118 369 N CA -0.855 52.218 53.050 0.039 0.000 0.945 369 N CB 0.322 38.838 38.487 0.048 0.000 1.147 369 N HN -0.460 7.919 8.380 0.058 0.036 0.495 370 E N 7.745 127.958 120.200 0.022 0.000 2.097 370 E HA -0.426 nan 4.350 nan 0.000 0.196 370 E C 1.662 178.270 176.600 0.012 0.000 1.000 370 E CA 3.530 59.938 56.400 0.013 0.000 0.804 370 E CB 0.052 29.756 29.700 0.007 0.000 0.740 370 E HN 0.437 8.809 8.360 0.020 0.000 0.454 371 K N -1.585 118.824 120.400 0.015 0.000 2.152 371 K HA -0.279 nan 4.320 nan 0.000 0.206 371 K C 2.568 179.176 176.600 0.014 0.000 1.048 371 K CA 2.954 59.248 56.287 0.012 0.000 0.933 371 K CB -0.228 32.280 32.500 0.013 0.000 0.721 371 K HN -0.369 8.066 8.250 0.017 -0.175 0.447 372 V N 0.186 120.118 119.914 0.030 0.000 2.488 372 V HA -0.290 nan 4.120 nan 0.000 0.246 372 V C 1.857 177.967 176.094 0.027 0.000 1.046 372 V CA 3.773 66.097 62.300 0.039 0.000 1.053 372 V CB -0.663 31.217 31.823 0.095 0.000 0.679 372 V HN -0.363 7.822 8.190 0.037 0.027 0.458 373 I N -0.308 120.280 120.570 0.029 0.000 2.142 373 I HA -0.627 nan 4.170 nan 0.000 0.240 373 I C 1.667 177.776 176.117 -0.012 0.000 1.078 373 I CA 4.426 65.733 61.300 0.010 0.000 1.343 373 I CB -0.449 37.550 38.000 -0.002 0.000 1.046 373 I HN -0.716 7.431 8.210 0.033 0.083 0.405 374 K N -1.540 118.853 120.400 -0.012 0.000 2.057 374 K HA -0.339 nan 4.320 nan 0.000 0.207 374 K C 2.318 178.904 176.600 -0.024 0.000 1.049 374 K CA 2.397 58.673 56.287 -0.019 0.000 0.931 374 K CB -0.832 31.660 32.500 -0.013 0.000 0.714 374 K HN -0.010 8.237 8.250 -0.005 0.000 0.440 375 K N -0.697 119.690 120.400 -0.022 0.000 2.147 375 K HA -0.293 nan 4.320 nan 0.000 0.205 375 K C 2.405 178.978 176.600 -0.046 0.000 1.049 375 K CA 2.889 59.158 56.287 -0.030 0.000 0.936 375 K CB -0.127 32.356 32.500 -0.028 0.000 0.722 375 K HN -0.422 7.819 8.250 -0.014 0.000 0.446 376 M N -0.488 119.079 119.600 -0.054 0.000 2.064 376 M HA -0.325 nan 4.480 nan 0.000 0.260 376 M C 2.428 178.694 176.300 -0.057 0.000 1.073 376 M CA 2.858 58.115 55.300 -0.073 0.000 1.124 376 M CB -0.047 32.513 32.600 -0.067 0.000 1.326 376 M HN -0.551 7.595 8.290 -0.041 0.119 0.410 377 I N -0.446 120.093 120.570 -0.051 0.000 2.163 377 I HA -0.537 nan 4.170 nan 0.000 0.243 377 I C 2.085 178.175 176.117 -0.045 0.000 1.085 377 I CA 3.788 65.056 61.300 -0.054 0.000 1.347 377 I CB -0.279 37.688 38.000 -0.055 0.000 1.044 377 I HN -0.311 7.872 8.210 -0.046 0.000 0.408 378 A N -2.253 120.545 122.820 -0.038 0.000 2.178 378 A HA -0.174 nan 4.320 nan 0.000 0.218 378 A C 0.578 178.144 177.584 -0.029 0.000 1.157 378 A CA 2.391 54.409 52.037 -0.031 0.000 0.689 378 A CB -0.554 18.430 19.000 -0.026 0.000 0.787 378 A HN -0.118 8.010 8.150 -0.037 0.000 0.465 379 E N -4.174 116.006 120.200 -0.033 0.000 2.562 379 E HA 0.070 nan 4.350 nan 0.000 0.214 379 E C -0.653 175.931 176.600 -0.026 0.000 0.979 379 E CA -0.511 55.872 56.400 -0.029 0.000 1.002 379 E CB 1.008 30.689 29.700 -0.030 0.000 1.048 379 E HN -0.201 7.967 8.360 -0.039 0.169 0.488 380 T N -2.984 111.552 114.554 -0.030 0.000 2.724 380 T HA 0.358 nan 4.350 nan 0.000 0.274 380 T C -1.498 173.186 174.700 -0.027 0.000 0.984 380 T CA -2.099 59.987 62.100 -0.023 0.000 1.024 380 T CB 2.727 71.582 68.868 -0.022 0.000 1.320 380 T HN -0.696 7.523 8.240 -0.035 0.000 0.555 381 S N 0.716 116.401 115.700 -0.024 0.000 2.566 381 S HA 0.323 nan 4.470 nan 0.000 0.273 381 S C -2.268 172.315 174.600 -0.027 0.000 1.157 381 S CA -0.298 57.885 58.200 -0.028 0.000 0.938 381 S CB 1.013 64.199 63.200 -0.022 0.000 1.087 381 S HN 0.194 8.494 8.310 -0.015 0.000 0.474 382 S N 3.010 118.686 115.700 -0.039 0.000 2.625 382 S HA 0.458 nan 4.470 nan 0.000 0.271 382 S C -0.776 173.804 174.600 -0.034 0.000 1.161 382 S CA -0.755 57.423 58.200 -0.037 0.000 0.820 382 S CB 2.145 65.305 63.200 -0.068 0.000 1.137 382 S HN -0.606 7.677 8.310 -0.045 0.000 0.470 383 G N 0.692 109.484 108.800 -0.013 0.000 2.552 383 G HA2 -0.215 nan 3.960 nan 0.000 0.216 383 G HA3 -0.215 nan 3.960 nan 0.000 0.216 383 G C -0.345 174.563 174.900 0.014 0.000 1.240 383 G CA 0.725 45.825 45.100 0.000 0.000 0.796 383 G HN 0.354 8.468 8.290 -0.003 0.174 0.568 384 G N -2.206 106.622 108.800 0.047 0.000 3.013 384 G HA2 0.301 nan 3.960 nan 0.000 0.278 384 G HA3 0.301 nan 3.960 nan 0.000 0.278 384 G C -2.488 172.212 174.900 -0.333 0.000 1.353 384 G CA -1.429 43.653 45.100 -0.030 0.000 1.043 384 G HN 0.122 8.359 8.290 0.086 0.105 0.523 385 V N -2.339 117.190 119.914 -0.642 0.000 3.120 385 V HA 0.492 nan 4.120 nan 0.000 0.303 385 V C -1.078 174.618 176.094 -0.663 0.000 1.238 385 V CA -0.632 61.302 62.300 -0.610 0.000 1.008 385 V CB 4.128 35.769 31.823 -0.303 0.000 1.064 385 V HN 0.004 7.810 8.190 -0.640 0.000 0.434 386 T N 4.611 118.925 114.554 -0.401 0.000 3.071 386 T HA 0.306 nan 4.350 nan 0.000 0.311 386 T C -2.099 172.565 174.700 -0.060 0.000 1.042 386 T CA -0.304 61.733 62.100 -0.106 0.000 1.028 386 T CB 2.757 71.745 68.868 0.200 0.000 1.068 386 T HN 0.218 8.217 8.240 -0.402 0.000 0.451 387 A N 3.616 126.361 122.820 -0.124 0.000 2.260 387 A HA 0.567 nan 4.320 nan 0.000 0.314 387 A C -0.660 176.727 177.584 -0.328 0.000 1.257 387 A CA -0.904 51.010 52.037 -0.206 0.000 0.871 387 A CB 0.511 19.437 19.000 -0.123 0.000 1.166 387 A HN 0.304 8.394 8.150 -0.100 0.000 0.522 388 N N 0.984 119.238 118.700 -0.745 0.000 2.815 388 N HA -0.419 nan 4.740 nan 0.000 0.249 388 N C -2.369 172.818 175.510 -0.538 0.000 1.114 388 N CA 1.087 53.642 53.050 -0.825 0.000 0.717 388 N CB -1.155 37.190 38.487 -0.237 0.000 1.074 388 N HN 0.783 8.464 8.380 -0.989 0.105 0.555 389 D N -4.511 115.512 120.400 -0.628 0.000 2.827 389 D HA 0.077 nan 4.640 nan 0.000 0.336 389 D C -2.020 174.350 176.300 0.117 0.000 1.374 389 D CA -0.657 53.369 54.000 0.043 0.000 0.794 389 D CB 2.639 43.488 40.800 0.081 0.000 1.364 389 D HN -0.681 7.096 8.370 -0.989 0.000 0.464 390 V N -0.940 119.082 119.914 0.180 0.000 3.049 390 V HA 0.358 nan 4.120 nan 0.000 0.309 390 V C 0.592 176.763 176.094 0.128 0.000 1.148 390 V CA -1.710 60.501 62.300 -0.148 0.000 0.990 390 V CB 3.210 34.849 31.823 -0.306 0.000 1.039 390 V HN 0.147 8.518 8.190 0.301 0.000 0.430 391 I N 1.170 121.843 120.570 0.172 0.000 4.172 391 I HA -0.573 nan 4.170 nan 0.000 0.099 391 I C 1.059 177.209 176.117 0.056 0.000 0.511 391 I CA 2.709 64.062 61.300 0.088 0.000 1.179 391 I CB -1.234 36.674 38.000 -0.154 0.000 1.046 391 I HN 0.109 8.447 8.210 0.213 0.000 0.184 392 V N 1.158 121.191 119.914 0.197 0.000 2.363 392 V HA -0.491 nan 4.120 nan 0.000 0.254 392 V C 1.622 177.764 176.094 0.081 0.000 1.074 392 V CA 3.796 66.186 62.300 0.151 0.000 1.069 392 V CB -0.634 31.306 31.823 0.196 0.000 0.659 392 V HN 0.229 8.475 8.190 0.283 0.114 0.455 393 H N -0.900 118.188 119.070 0.030 0.000 2.421 393 H HA -0.236 nan 4.556 nan 0.000 0.298 393 H C 2.235 177.518 175.328 -0.075 0.000 1.087 393 H CA 2.735 58.777 56.048 -0.011 0.000 1.330 393 H CB -1.295 28.465 29.762 -0.003 0.000 1.388 393 H HN -0.546 8.019 8.280 0.513 0.023 0.526 394 I N 0.078 120.257 120.570 -0.652 0.000 2.850 394 I HA -0.254 nan 4.170 nan 0.000 0.266 394 I C 0.358 176.239 176.117 -0.393 0.000 1.257 394 I CA 2.177 63.054 61.300 -0.704 0.000 1.465 394 I CB -0.409 36.993 38.000 -0.997 0.000 1.091 394 I HN -0.238 7.460 8.210 -0.818 0.021 0.467 395 T N -5.339 109.053 114.554 -0.269 0.000 3.069 395 T HA 0.092 nan 4.350 nan 0.000 0.252 395 T C 0.192 174.837 174.700 -0.093 0.000 1.053 395 T CA -0.294 61.679 62.100 -0.212 0.000 0.964 395 T CB 0.376 69.172 68.868 -0.120 0.000 1.005 395 T HN -0.465 7.464 8.240 -0.207 0.187 0.532 396 V N 4.541 124.427 119.914 -0.047 0.000 2.385 396 V HA 0.373 nan 4.120 nan 0.000 0.269 396 V C -0.893 175.202 176.094 0.002 0.000 1.043 396 V CA -2.897 59.401 62.300 -0.003 0.000 0.906 396 V CB -0.626 31.215 31.823 0.029 0.000 0.995 396 V HN -0.591 7.519 8.190 -0.050 0.051 0.467 397 P HA -0.116 nan 4.420 nan 0.000 0.217 397 P C -0.140 177.191 177.300 0.053 0.000 1.150 397 P CA 1.790 64.895 63.100 0.009 0.000 0.832 397 P CB 0.174 31.890 31.700 0.026 0.000 0.787 398 T N -8.648 105.935 114.554 0.050 0.000 3.163 398 T HA -0.058 nan 4.350 nan 0.000 0.260 398 T C -0.181 174.543 174.700 0.040 0.000 1.156 398 T CA 0.240 62.369 62.100 0.048 0.000 1.072 398 T CB -0.887 68.009 68.868 0.046 0.000 0.937 398 T HN 0.062 8.310 8.240 0.042 0.017 0.528 399 L N 3.050 124.304 121.223 0.051 0.000 2.342 399 L HA 0.527 nan 4.340 nan 0.000 0.276 399 L C -2.577 174.333 176.870 0.067 0.000 0.997 399 L CA -3.324 51.550 54.840 0.056 0.000 0.838 399 L CB 1.859 43.962 42.059 0.072 0.000 1.224 399 L HN -0.533 7.522 8.230 0.058 0.209 0.416 400 P HA -0.054 nan 4.420 nan 0.000 0.268 400 P C -1.708 175.598 177.300 0.010 0.000 1.204 400 P CA -0.327 62.774 63.100 0.001 0.000 0.768 400 P CB 0.427 32.110 31.700 -0.027 0.000 0.842 401 F N 3.970 123.708 119.950 -0.353 0.000 2.388 401 F HA 0.119 nan 4.527 nan 0.000 0.358 401 F C -1.713 173.920 175.800 -0.278 0.000 1.122 401 F CA -1.981 55.761 58.000 -0.430 0.000 1.056 401 F CB 1.913 40.327 39.000 -0.977 0.000 1.155 401 F HN -0.051 8.127 8.300 -0.204 0.000 0.461 402 G N 4.735 113.321 108.800 -0.358 0.000 2.523 402 G HA2 0.243 nan 3.960 nan 0.000 0.291 402 G HA3 0.243 nan 3.960 nan 0.000 0.291 402 G C -2.696 172.070 174.900 -0.222 0.000 1.450 402 G CA -0.174 44.683 45.100 -0.406 0.000 0.790 402 G HN -0.264 8.004 8.290 -0.038 0.000 0.496 403 G N -2.509 106.181 108.800 -0.184 0.000 2.671 403 G HA2 0.865 nan 3.960 nan 0.000 0.275 403 G HA3 0.865 nan 3.960 nan 0.000 0.275 403 G C -1.661 173.202 174.900 -0.061 0.000 1.368 403 G CA -1.403 43.642 45.100 -0.092 0.000 1.044 403 G HN -0.141 8.028 8.290 -0.201 0.000 0.543 404 V N -4.028 115.863 119.914 -0.039 0.000 3.120 404 V HA 0.404 nan 4.120 nan 0.000 0.303 404 V C 0.000 176.080 176.094 -0.023 0.000 1.238 404 V CA -1.048 61.233 62.300 -0.032 0.000 1.008 404 V CB 3.122 34.928 31.823 -0.027 0.000 1.064 404 V HN 0.718 8.890 8.190 -0.030 0.000 0.434 405 G N 3.891 112.676 108.800 -0.023 0.000 2.672 405 G HA2 -0.431 nan 3.960 nan 0.000 0.324 405 G HA3 -0.431 nan 3.960 nan 0.000 0.324 405 G C 0.903 175.794 174.900 -0.015 0.000 1.286 405 G CA 1.866 46.955 45.100 -0.019 0.000 1.004 405 G HN 0.209 8.483 8.290 -0.026 0.000 0.548 406 N N 3.289 121.985 118.700 -0.008 0.000 2.364 406 N HA -0.204 nan 4.740 nan 0.000 0.183 406 N C 2.022 177.535 175.510 0.004 0.000 1.022 406 N CA 2.330 55.379 53.050 -0.001 0.000 0.883 406 N CB 0.153 38.643 38.487 0.005 0.000 0.965 406 N HN 0.352 8.729 8.380 -0.006 0.000 0.438 407 S N -3.803 111.899 115.700 0.002 0.000 2.603 407 S HA 0.041 nan 4.470 nan 0.000 0.229 407 S C 0.174 174.759 174.600 -0.025 0.000 0.972 407 S CA 0.387 58.587 58.200 0.001 0.000 0.935 407 S CB -0.014 63.191 63.200 0.008 0.000 0.769 407 S HN -0.422 7.868 8.310 0.000 0.020 0.536 408 G N 0.805 109.590 108.800 -0.026 0.000 2.384 408 G HA2 -0.223 nan 3.960 nan 0.000 0.668 408 G HA3 -0.223 nan 3.960 nan 0.000 0.668 408 G C -2.754 172.115 174.900 -0.051 0.000 1.280 408 G CA -0.480 44.597 45.100 -0.037 0.000 0.992 408 G HN -0.440 7.771 8.290 -0.019 0.067 0.512 409 M N -2.477 117.090 119.600 -0.055 0.000 2.484 409 M HA 0.475 nan 4.480 nan 0.000 0.289 409 M C -1.629 174.634 176.300 -0.063 0.000 1.206 409 M CA -1.187 54.080 55.300 -0.057 0.000 0.892 409 M CB 2.591 35.163 32.600 -0.046 0.000 1.712 409 M HN 0.521 8.685 8.290 -0.049 0.097 0.462 410 G N -0.042 108.719 108.800 -0.066 0.000 2.699 410 G HA2 -0.303 nan 3.960 nan 0.000 0.686 410 G HA3 -0.303 nan 3.960 nan 0.000 0.686 410 G C -2.820 172.025 174.900 -0.092 0.000 1.301 410 G CA -0.486 44.574 45.100 -0.067 0.000 0.816 410 G HN 0.360 8.612 8.290 -0.064 0.000 0.595 411 A N -1.015 121.753 122.820 -0.086 0.000 2.566 411 A HA 0.849 nan 4.320 nan 0.000 0.292 411 A C -2.158 175.426 177.584 -0.000 0.000 1.112 411 A CA -1.259 50.724 52.037 -0.090 0.000 0.707 411 A CB 3.599 22.538 19.000 -0.101 0.000 1.302 411 A HN 0.181 8.275 8.150 -0.094 0.000 0.409 412 Y N -5.094 115.095 120.300 -0.185 0.000 2.898 412 Y HA 0.294 nan 4.550 nan 0.000 0.249 412 Y C -2.873 173.102 175.900 0.125 0.000 1.108 412 Y CA -0.259 57.788 58.100 -0.089 0.000 1.184 412 Y CB 0.266 38.693 38.460 -0.054 0.000 1.245 412 Y HN -0.173 7.973 8.280 -0.223 0.000 0.611 413 H N -0.102 118.884 119.070 -0.140 0.000 2.458 413 H HA 0.053 nan 4.556 nan 0.000 0.330 413 H C 0.364 175.667 175.328 -0.042 0.000 1.111 413 H CA -1.340 54.638 56.048 -0.117 0.000 1.245 413 H CB 2.048 31.710 29.762 -0.166 0.000 1.456 413 H HN -0.858 7.388 8.280 -0.056 0.000 0.488 414 G N 4.493 113.367 108.800 0.123 0.000 2.565 414 G HA2 -0.529 nan 3.960 nan 0.000 0.295 414 G HA3 -0.529 nan 3.960 nan 0.000 0.295 414 G C 0.299 175.111 174.900 -0.147 0.000 1.165 414 G CA 1.287 46.445 45.100 0.097 0.000 0.977 414 G HN -0.172 8.558 8.290 0.125 -0.365 0.546 415 K N 3.819 123.952 120.400 -0.445 0.000 2.097 415 K HA -0.256 nan 4.320 nan 0.000 0.205 415 K C 1.775 178.088 176.600 -0.479 0.000 1.050 415 K CA 2.564 58.201 56.287 -1.084 0.000 0.938 415 K CB -0.390 31.507 32.500 -1.005 0.000 0.718 415 K HN 0.231 8.369 8.250 -0.187 0.000 0.442 416 K N -1.685 118.571 120.400 -0.240 0.000 2.211 416 K HA -0.290 nan 4.320 nan 0.000 0.204 416 K C 2.232 178.754 176.600 -0.131 0.000 1.047 416 K CA 2.661 58.860 56.287 -0.148 0.000 0.935 416 K CB -0.845 31.601 32.500 -0.089 0.000 0.728 416 K HN -0.374 7.760 8.250 -0.193 0.000 0.452 417 S N -1.606 114.063 115.700 -0.052 0.000 2.368 417 S HA -0.251 nan 4.470 nan 0.000 0.224 417 S C 1.619 176.241 174.600 0.036 0.000 1.029 417 S CA 2.938 61.167 58.200 0.049 0.000 0.988 417 S CB -0.350 63.023 63.200 0.287 0.000 0.838 417 S HN -0.732 7.396 8.310 -0.053 0.150 0.462 418 F N 2.307 122.190 119.950 -0.112 0.000 2.102 418 F HA -0.333 nan 4.527 nan 0.000 0.298 418 F C 0.641 176.376 175.800 -0.108 0.000 1.105 418 F CA 2.944 60.911 58.000 -0.055 0.000 1.239 418 F CB 0.273 39.165 39.000 -0.180 0.000 0.991 418 F HN -0.708 7.520 8.300 0.033 0.091 0.474 419 E N -3.601 116.529 120.200 -0.116 0.000 2.085 419 E HA -0.362 nan 4.350 nan 0.000 0.194 419 E C 3.059 179.487 176.600 -0.286 0.000 0.994 419 E CA 2.857 59.143 56.400 -0.190 0.000 0.801 419 E CB -0.023 29.607 29.700 -0.117 0.000 0.743 419 E HN -0.261 8.085 8.360 -0.024 0.000 0.453 420 T N 1.843 116.180 114.554 -0.362 0.000 2.821 420 T HA -0.198 nan 4.350 nan 0.000 0.267 420 T C 0.910 175.171 174.700 -0.732 0.000 1.046 420 T CA 3.936 65.709 62.100 -0.545 0.000 1.139 420 T CB -0.097 68.347 68.868 -0.708 0.000 0.871 420 T HN -0.360 7.688 8.240 -0.320 0.000 0.454 421 F N -2.558 117.190 119.950 -0.336 0.000 2.664 421 F HA 0.160 nan 4.527 nan 0.000 0.301 421 F C -1.847 173.774 175.800 -0.299 0.000 1.126 421 F CA -1.251 56.529 58.000 -0.368 0.000 1.373 421 F CB -0.315 38.529 39.000 -0.261 0.000 1.042 421 F HN -0.443 7.494 8.300 -0.453 0.091 0.535 422 S N -2.670 112.902 115.700 -0.213 0.000 2.697 422 S HA 0.338 nan 4.470 nan 0.000 0.289 422 S C -1.760 172.794 174.600 -0.075 0.000 1.149 422 S CA -1.788 56.301 58.200 -0.184 0.000 0.850 422 S CB 2.758 65.689 63.200 -0.447 0.000 1.151 422 S HN -0.743 7.314 8.310 -0.283 0.083 0.491 423 H N 1.376 120.396 119.070 -0.084 0.000 2.467 423 H HA 0.183 nan 4.556 nan 0.000 0.326 423 H C -1.366 173.949 175.328 -0.021 0.000 1.094 423 H CA -1.323 54.707 56.048 -0.030 0.000 1.253 423 H CB 2.368 32.142 29.762 0.021 0.000 1.439 423 H HN 0.679 8.887 8.280 0.070 0.115 0.479 424 R N 5.874 126.013 120.500 -0.603 0.000 2.287 424 R HA 0.123 nan 4.340 nan 0.000 0.327 424 R C -1.042 174.881 176.300 -0.630 0.000 1.109 424 R CA -1.178 54.670 56.100 -0.420 0.000 1.013 424 R CB -0.036 30.134 30.300 -0.217 0.000 1.126 424 R HN 0.558 8.510 8.270 -0.531 0.000 0.503 425 R N 5.940 126.215 120.500 -0.375 0.000 2.234 425 R HA 0.092 nan 4.340 nan 0.000 0.324 425 R C -1.301 175.013 176.300 0.023 0.000 1.054 425 R CA -0.331 55.732 56.100 -0.063 0.000 0.912 425 R CB 1.514 31.971 30.300 0.262 0.000 1.030 425 R HN 0.639 8.810 8.270 -0.165 0.000 0.455 426 S N 5.620 121.319 115.700 -0.002 0.000 2.523 426 S HA 0.299 nan 4.470 nan 0.000 0.275 426 S C -0.587 173.954 174.600 -0.099 0.000 1.281 426 S CA 1.400 59.575 58.200 -0.042 0.000 1.050 426 S CB 0.602 63.780 63.200 -0.037 0.000 0.937 426 S HN 0.245 8.563 8.310 0.014 0.000 0.492 427 C N 6.661 125.804 119.300 -0.263 0.000 2.441 427 C HA 0.331 nan 4.460 nan 0.000 0.318 427 C C -1.647 173.090 174.990 -0.422 0.000 1.222 427 C CA -0.831 57.942 59.018 -0.408 0.000 1.474 427 C CB 2.246 29.529 27.740 -0.762 0.000 2.125 427 C HN 0.842 8.890 8.230 -0.303 0.000 0.479 428 L N 4.677 125.753 121.223 -0.246 0.000 2.366 428 L HA 0.566 nan 4.340 nan 0.000 0.266 428 L C -1.651 175.153 176.870 -0.110 0.000 1.010 428 L CA -0.683 54.062 54.840 -0.158 0.000 0.879 428 L CB 1.481 43.483 42.059 -0.095 0.000 1.228 428 L HN 0.288 8.405 8.230 -0.188 0.000 0.439 429 V N 7.782 127.643 119.914 -0.088 0.000 2.370 429 V HA 0.194 nan 4.120 nan 0.000 0.279 429 V C -1.181 174.927 176.094 0.023 0.000 1.029 429 V CA -0.606 61.688 62.300 -0.010 0.000 0.870 429 V CB 0.958 32.815 31.823 0.057 0.000 0.984 429 V HN 0.895 8.919 8.190 -0.107 0.101 0.451 430 K N 8.285 128.701 120.400 0.027 0.000 2.724 430 K HA 0.328 nan 4.320 nan 0.000 0.198 430 K C -0.581 176.047 176.600 0.046 0.000 1.099 430 K CA -0.928 55.386 56.287 0.044 0.000 1.025 430 K CB -0.966 31.568 32.500 0.056 0.000 1.509 430 K HN 0.567 8.828 8.250 0.018 0.000 0.564 431 S N -0.253 115.474 115.700 0.046 0.000 2.462 431 S HA -0.251 nan 4.470 nan 0.000 0.243 431 S C 0.101 174.724 174.600 0.039 0.000 1.003 431 S CA 2.068 60.293 58.200 0.042 0.000 0.970 431 S CB -0.002 63.224 63.200 0.043 0.000 0.762 431 S HN 0.034 8.374 8.310 0.050 0.000 0.510 432 L N 0.283 121.532 121.223 0.043 0.000 2.536 432 L HA -0.024 nan 4.340 nan 0.000 0.282 432 L C -0.576 176.323 176.870 0.048 0.000 1.174 432 L CA 0.166 55.030 54.840 0.040 0.000 0.989 432 L CB -0.087 41.997 42.059 0.041 0.000 1.311 432 L HN -0.642 7.562 8.230 0.046 0.054 0.455 433 L N 4.495 125.742 121.223 0.041 0.000 2.612 433 L HA 0.028 nan 4.340 nan 0.000 0.230 433 L C -0.568 176.323 176.870 0.034 0.000 1.140 433 L CA 0.091 54.959 54.840 0.047 0.000 0.896 433 L CB -0.113 41.968 42.059 0.037 0.000 1.065 433 L HN 0.127 8.377 8.230 0.033 0.000 0.447 434 N N -1.713 116.999 118.700 0.020 0.000 2.776 434 N HA 0.026 nan 4.740 nan 0.000 0.319 434 N C -0.567 174.928 175.510 -0.025 0.000 1.316 434 N CA -0.938 52.112 53.050 0.000 0.000 0.890 434 N CB 0.470 38.957 38.487 0.000 0.000 1.165 434 N HN -0.701 7.585 8.380 0.024 0.108 0.596 435 E N -3.136 117.042 120.200 -0.036 0.000 2.238 435 E HA -0.271 nan 4.350 nan 0.000 0.219 435 E C -0.602 175.916 176.600 -0.137 0.000 1.275 435 E CA 0.837 57.199 56.400 -0.062 0.000 0.714 435 E CB -1.696 27.978 29.700 -0.044 0.000 1.154 435 E HN 0.350 8.695 8.360 -0.025 0.000 0.363 436 E N -0.583 119.536 120.200 -0.136 0.000 1.858 436 E HA -0.056 nan 4.350 nan 0.000 0.278 436 E C -0.675 175.782 176.600 -0.239 0.000 1.172 436 E CA -0.494 55.762 56.400 -0.240 0.000 1.127 436 E CB -0.588 29.068 29.700 -0.073 0.000 1.084 436 E HN 0.110 8.422 8.360 -0.080 -0.000 0.455 437 A N 6.017 128.635 122.820 -0.336 0.000 3.293 437 A HA 0.314 nan 4.320 nan 0.000 0.282 437 A C -0.704 176.826 177.584 -0.090 0.000 1.394 437 A CA -0.317 51.631 52.037 -0.148 0.000 1.118 437 A CB -0.967 17.980 19.000 -0.087 0.000 1.133 437 A HN 0.268 8.109 8.150 -0.441 0.044 0.627 438 H N -0.118 119.029 119.070 0.130 0.000 2.672 438 H HA 0.091 nan 4.556 nan 0.000 0.277 438 H C 1.308 176.771 175.328 0.225 0.000 1.074 438 H CA -0.848 55.276 56.048 0.128 0.000 1.173 438 H CB 0.811 30.652 29.762 0.132 0.000 1.558 438 H HN -0.407 7.837 8.280 0.045 0.063 0.539 439 K N 2.257 122.850 120.400 0.322 0.000 2.097 439 K HA -0.421 nan 4.320 nan 0.000 0.214 439 K C 2.059 178.812 176.600 0.256 0.000 1.052 439 K CA 2.595 59.058 56.287 0.294 0.000 0.932 439 K CB -0.977 31.599 32.500 0.128 0.000 0.716 439 K HN 0.489 8.794 8.250 0.210 0.070 0.455 440 A N -1.295 121.615 122.820 0.150 0.000 2.178 440 A HA -0.106 nan 4.320 nan 0.000 0.218 440 A C 0.999 178.614 177.584 0.051 0.000 1.157 440 A CA 1.977 54.066 52.037 0.088 0.000 0.689 440 A CB -0.916 18.118 19.000 0.057 0.000 0.787 440 A HN 0.167 8.385 8.150 0.138 0.015 0.465 441 R N -3.474 117.034 120.500 0.013 0.000 2.237 441 R HA -0.038 nan 4.340 nan 0.000 0.195 441 R C 0.160 176.374 176.300 -0.143 0.000 0.956 441 R CA 0.511 56.528 56.100 -0.139 0.000 1.029 441 R CB 0.632 30.738 30.300 -0.323 0.000 0.972 441 R HN 0.085 8.208 8.270 0.073 0.191 0.493 442 Y N 1.621 121.935 120.300 0.024 0.000 2.307 442 Y HA 0.234 nan 4.550 nan 0.000 0.324 442 Y C -1.547 174.360 175.900 0.012 0.000 1.238 442 Y CA -2.646 55.464 58.100 0.017 0.000 1.280 442 Y CB -0.863 37.612 38.460 0.024 0.000 1.248 442 Y HN -0.711 7.735 8.280 0.276 0.000 0.508 443 P HA 0.204 nan 4.420 nan 0.000 0.272 443 P C -2.424 174.926 177.300 0.082 0.000 1.240 443 P CA -1.035 62.122 63.100 0.096 0.000 0.791 443 P CB -0.247 31.496 31.700 0.072 0.000 0.978 444 P HA 0.211 nan 4.420 nan 0.000 0.277 444 P C -1.597 175.725 177.300 0.038 0.000 1.240 444 P CA -0.696 62.426 63.100 0.038 0.000 0.798 444 P CB 0.880 32.596 31.700 0.026 0.000 0.979 445 S N 2.747 118.465 115.700 0.029 0.000 2.568 445 S HA 0.078 nan 4.470 nan 0.000 0.282 445 S C -1.421 173.192 174.600 0.021 0.000 1.338 445 S CA -0.746 57.468 58.200 0.024 0.000 1.045 445 S CB -0.265 62.944 63.200 0.016 0.000 0.873 445 S HN -0.220 8.105 8.310 0.025 0.000 0.516 446 P HA -0.052 nan 4.420 nan 0.000 0.266 446 P C -1.396 175.912 177.300 0.013 0.000 1.195 446 P CA 0.270 63.380 63.100 0.017 0.000 0.768 446 P CB 0.476 32.186 31.700 0.016 0.000 0.838 447 A N 0.000 122.827 122.820 0.011 0.000 2.254 447 A HA 0.000 nan 4.320 nan 0.000 0.244 447 A CA 0.000 52.042 52.037 0.009 0.000 0.836 447 A CB 0.000 19.005 19.000 0.008 0.000 0.831 447 A HN 0.000 8.157 8.150 0.012 0.000 0.486