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 3i8x_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKKLTIGLIG NPNSGKTTLF NQLTGSRQRV GNWAGVTVER KEGQFSTTDH DATA SEQUENCE QVTLVDLPGT YSLTTISSQT SLDEQIACHY ILSGDADLLI NVVDASNLER DATA SEQUENCE NLYLTLQLLE LGIPCIVALN MLDIAEKQNI RIEIDALSAR LGCPVIPLVS DATA SEQUENCE TRGRGIEALK LAIDRYKANE NVELVHYAQP LLNEADSLAK VMPSDIPLKQ DATA SEQUENCE RRWLGLQMLE GDIYSRAYAG EASQHLDAAL ARLRNEMDDP ALHIADARYQ DATA SEQUENCE CIAAICDVVS N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.415 176.300 0.192 0.000 1.140 1 M CA 0.000 55.365 55.300 0.108 0.000 0.988 1 M CB 0.000 32.638 32.600 0.064 0.000 1.302 2 K N 1.177 121.652 120.400 0.124 0.000 2.057 2 K HA -0.044 4.276 4.320 0.000 0.000 0.207 2 K C 0.492 177.219 176.600 0.212 0.000 1.049 2 K CA 1.524 57.895 56.287 0.139 0.000 0.931 2 K CB 0.137 32.659 32.500 0.037 0.000 0.714 2 K HN 0.397 nan 8.250 nan 0.000 0.440 3 K N 1.249 121.710 120.400 0.102 0.000 2.297 3 K HA 0.128 4.448 4.320 0.000 0.000 0.286 3 K C -1.305 175.288 176.600 -0.010 0.000 1.053 3 K CA -0.304 56.001 56.287 0.030 0.000 0.940 3 K CB 0.578 33.083 32.500 0.008 0.000 1.019 3 K HN -0.050 nan 8.250 nan 0.000 0.475 4 L N 2.987 124.154 121.223 -0.094 0.000 2.401 4 L HA 0.400 4.741 4.340 0.000 0.000 0.266 4 L C -0.926 175.851 176.870 -0.155 0.000 0.991 4 L CA -0.169 54.566 54.840 -0.176 0.000 0.818 4 L CB 2.541 44.385 42.059 -0.358 0.000 1.321 4 L HN 0.591 nan 8.230 nan 0.000 0.413 5 T N 4.887 119.369 114.554 -0.119 0.000 2.779 5 T HA 0.677 5.027 4.350 0.000 0.000 0.280 5 T C -0.364 174.299 174.700 -0.061 0.000 0.987 5 T CA -0.133 61.932 62.100 -0.058 0.000 0.966 5 T CB 0.574 69.448 68.868 0.010 0.000 0.933 5 T HN 0.295 nan 8.240 nan 0.000 0.442 6 I N 2.165 122.717 120.570 -0.029 0.000 2.465 6 I HA 0.541 4.711 4.170 0.000 0.000 0.291 6 I C 0.704 176.868 176.117 0.078 0.000 1.014 6 I CA -1.006 60.291 61.300 -0.006 0.000 1.093 6 I CB 2.014 40.000 38.000 -0.024 0.000 1.267 6 I HN 0.685 nan 8.210 nan 0.000 0.431 7 G N 5.645 114.510 108.800 0.107 0.000 2.348 7 G HA2 0.562 4.522 3.960 0.000 0.000 0.312 7 G HA3 0.562 4.522 3.960 0.000 0.000 0.312 7 G C -1.247 173.675 174.900 0.038 0.000 1.126 7 G CA -0.397 44.743 45.100 0.067 0.000 0.865 7 G HN 0.406 nan 8.290 nan 0.000 0.474 8 L N 3.100 124.335 121.223 0.019 0.000 2.262 8 L HA 0.698 5.038 4.340 0.000 0.000 0.288 8 L C -0.764 176.101 176.870 -0.008 0.000 1.035 8 L CA -0.833 54.029 54.840 0.036 0.000 0.820 8 L CB 1.184 43.305 42.059 0.103 0.000 1.204 8 L HN 0.406 nan 8.230 nan 0.000 0.424 9 I N 4.479 125.045 120.570 -0.007 0.000 2.545 9 I HA 0.941 5.111 4.170 0.000 0.000 0.292 9 I C -0.111 175.992 176.117 -0.024 0.000 1.040 9 I CA 0.056 61.342 61.300 -0.025 0.000 1.068 9 I CB 1.800 39.790 38.000 -0.017 0.000 1.251 9 I HN 0.640 nan 8.210 nan 0.000 0.424 10 G N 4.840 113.612 108.800 -0.045 0.000 2.451 10 G HA2 0.239 4.199 3.960 0.000 0.000 0.292 10 G HA3 0.239 4.199 3.960 0.000 0.000 0.292 10 G C -1.587 173.253 174.900 -0.101 0.000 1.427 10 G CA -1.033 44.040 45.100 -0.046 0.000 0.792 10 G HN 0.685 nan 8.290 nan 0.000 0.498 11 N N 0.797 119.429 118.700 -0.113 0.000 2.371 11 N HA 0.351 5.091 4.740 0.000 0.000 0.243 11 N C -2.478 172.867 175.510 -0.274 0.000 1.287 11 N CA -0.890 51.994 53.050 -0.278 0.000 0.911 11 N CB 0.758 39.140 38.487 -0.176 0.000 1.142 11 N HN 0.159 nan 8.380 nan 0.000 0.451 12 P HA -0.036 nan 4.420 nan 0.000 0.267 12 P C -0.252 176.989 177.300 -0.098 0.000 1.200 12 P CA 0.510 63.472 63.100 -0.229 0.000 0.772 12 P CB 0.261 31.818 31.700 -0.237 0.000 0.855 13 N N 0.535 119.206 118.700 -0.048 0.000 2.727 13 N HA -0.212 4.528 4.740 0.000 0.000 0.249 13 N C 0.302 175.813 175.510 0.002 0.000 1.048 13 N CA 1.025 54.070 53.050 -0.008 0.000 0.714 13 N CB -1.269 37.231 38.487 0.021 0.000 0.959 13 N HN 0.337 nan 8.380 nan 0.000 0.544 14 S N -2.034 113.658 115.700 -0.014 0.000 2.511 14 S HA 0.439 4.909 4.470 0.000 0.000 0.214 14 S C 1.450 176.051 174.600 0.002 0.000 0.997 14 S CA 0.664 58.864 58.200 0.000 0.000 0.908 14 S CB 0.904 64.100 63.200 -0.007 0.000 0.803 14 S HN 1.260 nan 8.310 nan 0.000 0.504 15 G N 1.516 110.315 108.800 -0.002 0.000 2.143 15 G HA2 -0.192 3.768 3.960 0.000 0.000 0.175 15 G HA3 -0.192 3.768 3.960 0.000 0.000 0.175 15 G C 0.646 175.553 174.900 0.012 0.000 1.004 15 G CA 0.170 45.273 45.100 0.005 0.000 0.671 15 G HN 0.399 nan 8.290 nan 0.000 0.512 16 K N -0.213 120.188 120.400 0.003 0.000 2.063 16 K HA -0.089 4.231 4.320 0.000 0.000 0.208 16 K C 2.564 179.194 176.600 0.051 0.000 1.048 16 K CA 1.917 58.214 56.287 0.017 0.000 0.928 16 K CB -0.234 32.254 32.500 -0.021 0.000 0.713 16 K HN 0.388 nan 8.250 nan 0.000 0.442 17 T N 0.595 115.161 114.554 0.021 0.000 2.737 17 T HA -0.105 4.245 4.350 0.000 0.000 0.265 17 T C 1.940 176.706 174.700 0.110 0.000 1.038 17 T CA 1.785 63.913 62.100 0.047 0.000 1.144 17 T CB -0.368 68.503 68.868 0.004 0.000 0.866 17 T HN 0.288 nan 8.240 nan 0.000 0.434 18 T N 2.638 117.228 114.554 0.060 0.000 2.708 18 T HA -0.048 4.302 4.350 0.000 0.000 0.266 18 T C 1.903 176.628 174.700 0.042 0.000 1.037 18 T CA 0.861 62.988 62.100 0.045 0.000 1.146 18 T CB -0.531 68.349 68.868 0.020 0.000 0.865 18 T HN 0.094 nan 8.240 nan 0.000 0.435 19 L N 0.747 121.994 121.223 0.041 0.000 2.017 19 L HA 0.055 4.396 4.340 0.000 0.000 0.208 19 L C 2.064 178.947 176.870 0.023 0.000 1.073 19 L CA 1.545 56.392 54.840 0.012 0.000 0.745 19 L CB -1.022 41.045 42.059 0.013 0.000 0.894 19 L HN 0.257 nan 8.230 nan 0.000 0.432 20 F N 0.541 120.462 119.950 -0.049 0.000 2.091 20 F HA -0.307 4.220 4.527 -0.000 0.000 0.299 20 F C 2.291 178.066 175.800 -0.041 0.000 1.103 20 F CA 2.138 60.117 58.000 -0.035 0.000 1.228 20 F CB -0.389 38.603 39.000 -0.013 0.000 0.984 20 F HN 0.264 nan 8.300 nan 0.000 0.477 21 N N 0.228 119.004 118.700 0.126 0.000 2.120 21 N HA -0.169 4.571 4.740 0.000 0.000 0.188 21 N C 1.810 177.268 175.510 -0.087 0.000 1.024 21 N CA 1.259 54.322 53.050 0.021 0.000 0.852 21 N CB -0.606 37.931 38.487 0.084 0.000 1.003 21 N HN 0.444 nan 8.380 nan 0.000 0.424 22 Q N 0.569 120.317 119.800 -0.087 0.000 2.135 22 Q HA -0.039 4.301 4.340 0.000 0.000 0.204 22 Q C 2.281 178.151 176.000 -0.217 0.000 0.981 22 Q CA 0.804 56.532 55.803 -0.124 0.000 0.856 22 Q CB -0.268 28.406 28.738 -0.108 0.000 0.902 22 Q HN 0.444 nan 8.270 nan 0.000 0.425 23 L N -0.051 120.974 121.223 -0.329 0.000 2.068 23 L HA -0.101 4.239 4.340 0.000 0.000 0.204 23 L C 2.420 179.053 176.870 -0.395 0.000 1.076 23 L CA 1.680 56.179 54.840 -0.568 0.000 0.753 23 L CB -0.381 41.165 42.059 -0.856 0.000 0.910 23 L HN 0.285 nan 8.230 nan 0.000 0.439 24 T N -4.031 110.321 114.554 -0.336 0.000 3.044 24 T HA 0.317 4.667 4.350 0.000 0.000 0.250 24 T C 1.353 175.972 174.700 -0.135 0.000 1.081 24 T CA 0.341 62.310 62.100 -0.217 0.000 1.040 24 T CB 0.268 68.860 68.868 -0.458 0.000 0.962 24 T HN 0.431 nan 8.240 nan 0.000 0.506 25 G N 2.227 110.950 108.800 -0.128 0.000 2.651 25 G HA2 -0.410 3.550 3.960 0.000 0.000 0.315 25 G HA3 -0.410 3.550 3.960 0.000 0.000 0.315 25 G C 1.285 176.162 174.900 -0.038 0.000 1.258 25 G CA 1.782 46.843 45.100 -0.064 0.000 1.002 25 G HN 1.309 nan 8.290 nan 0.000 0.551 26 S N 0.171 115.860 115.700 -0.019 0.000 2.527 26 S HA 0.115 4.586 4.470 0.000 0.000 0.222 26 S C 1.409 176.010 174.600 0.000 0.000 0.985 26 S CA 1.070 59.269 58.200 -0.002 0.000 0.921 26 S CB 0.054 63.254 63.200 0.001 0.000 0.772 26 S HN 0.692 nan 8.310 nan 0.000 0.529 27 R N 2.820 123.313 120.500 -0.012 0.000 4.576 27 R HA 0.216 4.556 4.340 0.000 0.000 0.185 27 R C 0.221 176.519 176.300 -0.004 0.000 1.837 27 R CA -0.036 56.060 56.100 -0.006 0.000 1.520 27 R CB -0.433 29.864 30.300 -0.005 0.000 1.403 27 R HN 0.732 nan 8.270 nan 0.000 0.831 28 Q N -0.193 119.624 119.800 0.027 0.000 2.495 28 Q HA 0.554 4.894 4.340 0.000 0.000 0.287 28 Q C -0.888 175.161 176.000 0.081 0.000 1.078 28 Q CA -1.223 54.631 55.803 0.085 0.000 0.793 28 Q CB 2.277 31.124 28.738 0.181 0.000 1.459 28 Q HN 0.065 nan 8.270 nan 0.000 0.422 29 R N 0.497 121.053 120.500 0.094 0.000 2.673 29 R HA 0.571 4.911 4.340 0.000 0.000 0.281 29 R C -1.547 174.760 176.300 0.011 0.000 0.991 29 R CA -0.767 55.355 56.100 0.037 0.000 0.896 29 R CB 2.753 33.057 30.300 0.006 0.000 1.201 29 R HN 0.569 nan 8.270 nan 0.000 0.457 30 V N 2.598 122.502 119.914 -0.016 0.000 2.328 30 V HA 0.531 4.651 4.120 0.000 0.000 0.278 30 V C 0.648 176.697 176.094 -0.075 0.000 1.021 30 V CA -0.454 61.813 62.300 -0.054 0.000 0.838 30 V CB 1.152 32.952 31.823 -0.038 0.000 0.999 30 V HN 0.989 nan 8.190 nan 0.000 0.447 31 G N 4.038 112.762 108.800 -0.127 0.000 3.122 31 G HA2 0.580 4.540 3.960 0.000 0.000 0.180 31 G HA3 0.580 4.540 3.960 0.000 0.000 0.180 31 G C -0.748 174.058 174.900 -0.156 0.000 1.279 31 G CA -0.633 44.385 45.100 -0.136 0.000 0.987 31 G HN 0.702 nan 8.290 nan 0.000 0.589 32 N N -1.380 117.217 118.700 -0.171 0.000 2.357 32 N HA 0.223 4.963 4.740 0.000 0.000 0.284 32 N C -1.614 173.785 175.510 -0.185 0.000 1.236 32 N CA -0.762 52.214 53.050 -0.124 0.000 0.774 32 N CB 1.548 40.027 38.487 -0.014 0.000 1.534 32 N HN 0.481 nan 8.380 nan 0.000 0.478 33 W N 0.688 121.975 121.300 -0.021 0.000 2.170 33 W HA 0.497 5.157 4.660 -0.000 0.000 0.336 33 W C 0.932 177.443 176.519 -0.014 0.000 1.283 33 W CA -0.349 56.988 57.345 -0.014 0.000 1.224 33 W CB 0.489 29.938 29.460 -0.019 0.000 1.132 33 W HN 0.609 nan 8.180 nan 0.000 0.571 34 A N 3.044 125.997 122.820 0.222 0.000 2.550 34 A HA 0.359 4.679 4.320 0.000 0.000 0.263 34 A C 1.422 179.057 177.584 0.085 0.000 1.065 34 A CA 1.159 53.262 52.037 0.110 0.000 0.786 34 A CB -1.031 18.024 19.000 0.092 0.000 0.985 34 A HN 1.660 nan 8.150 nan 0.000 0.518 35 G N 0.798 109.633 108.800 0.059 0.000 2.205 35 G HA2 -0.113 3.848 3.960 0.000 0.000 0.261 35 G HA3 -0.113 3.848 3.960 0.000 0.000 0.261 35 G C 0.466 175.393 174.900 0.046 0.000 0.980 35 G CA 0.817 45.943 45.100 0.042 0.000 0.632 35 G HN 2.293 nan 8.290 nan 0.000 0.533 36 V N -2.392 117.564 119.914 0.070 0.000 3.019 36 V HA 0.876 4.996 4.120 0.000 0.000 0.317 36 V C 1.356 177.493 176.094 0.071 0.000 1.094 36 V CA 0.527 62.866 62.300 0.066 0.000 1.000 36 V CB 1.343 33.208 31.823 0.070 0.000 1.060 36 V HN 0.780 nan 8.190 nan 0.000 0.443 37 T N -1.202 113.384 114.554 0.053 0.000 3.118 37 T HA 0.097 4.447 4.350 0.000 0.000 0.260 37 T C 0.609 175.347 174.700 0.063 0.000 1.139 37 T CA 0.376 62.503 62.100 0.045 0.000 1.085 37 T CB -0.502 68.383 68.868 0.027 0.000 0.934 37 T HN 0.696 nan 8.240 nan 0.000 0.518 38 V N 2.141 122.114 119.914 0.099 0.000 2.599 38 V HA 0.142 4.263 4.120 0.000 0.000 0.300 38 V C 0.685 176.914 176.094 0.225 0.000 1.034 38 V CA -0.691 61.696 62.300 0.145 0.000 1.115 38 V CB 0.168 32.071 31.823 0.133 0.000 0.934 38 V HN 0.469 nan 8.190 nan 0.000 0.485 39 E N 3.736 124.019 120.200 0.138 0.000 2.392 39 E HA 0.188 4.538 4.350 0.000 0.000 0.264 39 E C 0.178 176.814 176.600 0.060 0.000 1.024 39 E CA -0.289 56.143 56.400 0.052 0.000 0.903 39 E CB 0.573 30.273 29.700 -0.000 0.000 0.963 39 E HN 0.556 nan 8.360 nan 0.000 0.432 40 R N 4.111 124.480 120.500 -0.218 0.000 2.412 40 R HA 0.200 4.540 4.340 0.000 0.000 0.304 40 R C -1.016 175.083 176.300 -0.335 0.000 1.066 40 R CA -0.542 55.255 56.100 -0.504 0.000 0.923 40 R CB 0.526 30.023 30.300 -1.339 0.000 1.156 40 R HN 0.361 nan 8.270 nan 0.000 0.513 41 K N 2.845 123.085 120.400 -0.267 0.000 2.211 41 K HA 0.169 4.489 4.320 0.000 0.000 0.275 41 K C -0.702 175.811 176.600 -0.145 0.000 1.024 41 K CA -0.299 55.837 56.287 -0.252 0.000 0.887 41 K CB 1.816 33.990 32.500 -0.543 0.000 1.084 41 K HN 0.523 nan 8.250 nan 0.000 0.463 42 E N 1.367 121.607 120.200 0.068 0.000 2.266 42 E HA 0.562 4.912 4.350 0.000 0.000 0.268 42 E C -1.027 175.768 176.600 0.325 0.000 0.879 42 E CA -0.825 55.695 56.400 0.200 0.000 0.762 42 E CB 1.803 31.520 29.700 0.029 0.000 1.199 42 E HN 0.740 nan 8.360 nan 0.000 0.422 43 G N 1.965 110.922 108.800 0.261 0.000 2.766 43 G HA2 0.430 4.390 3.960 0.000 0.000 0.288 43 G HA3 0.430 4.390 3.960 0.000 0.000 0.288 43 G C -1.499 173.390 174.900 -0.018 0.000 1.408 43 G CA -0.540 44.576 45.100 0.027 0.000 0.852 43 G HN 0.370 nan 8.290 nan 0.000 0.487 44 Q N -0.489 119.295 119.800 -0.026 0.000 2.356 44 Q HA 0.652 4.992 4.340 0.000 0.000 0.270 44 Q C -1.331 174.715 176.000 0.077 0.000 1.058 44 Q CA -0.614 55.169 55.803 -0.033 0.000 0.802 44 Q CB 2.669 31.386 28.738 -0.034 0.000 1.303 44 Q HN 0.719 nan 8.270 nan 0.000 0.444 45 F N -1.627 118.276 119.950 -0.078 0.000 2.711 45 F HA 0.761 5.289 4.527 0.001 0.000 0.313 45 F C -0.857 174.927 175.800 -0.027 0.000 1.141 45 F CA -1.063 56.900 58.000 -0.063 0.000 0.941 45 F CB 1.096 40.044 39.000 -0.087 0.000 1.349 45 F HN 0.406 nan 8.300 nan 0.000 0.464 46 S N -0.086 115.712 115.700 0.163 0.000 2.607 46 S HA 0.895 5.365 4.470 0.000 0.000 0.303 46 S C -0.568 174.162 174.600 0.216 0.000 1.086 46 S CA 0.016 58.262 58.200 0.076 0.000 0.995 46 S CB 1.746 64.975 63.200 0.049 0.000 1.084 46 S HN 1.214 nan 8.310 nan 0.000 0.507 47 T N -2.201 112.439 114.554 0.143 0.000 2.762 47 T HA 0.484 4.835 4.350 0.000 0.000 0.272 47 T C 1.175 175.919 174.700 0.073 0.000 0.982 47 T CA -0.265 61.929 62.100 0.156 0.000 1.013 47 T CB 0.319 69.309 68.868 0.204 0.000 1.309 47 T HN 0.475 nan 8.240 nan 0.000 0.572 48 T N 1.135 115.721 114.554 0.053 0.000 2.635 48 T HA -0.091 4.260 4.350 0.000 0.000 0.267 48 T C 0.932 175.602 174.700 -0.050 0.000 1.040 48 T CA 1.886 63.990 62.100 0.006 0.000 1.156 48 T CB -0.550 68.321 68.868 0.005 0.000 0.863 48 T HN 0.678 nan 8.240 nan 0.000 0.430 49 D N -0.157 120.171 120.400 -0.119 0.000 2.360 49 D HA 0.161 4.801 4.640 0.000 0.000 0.210 49 D C 0.132 176.153 176.300 -0.465 0.000 1.047 49 D CA 0.259 54.067 54.000 -0.321 0.000 0.854 49 D CB 0.211 40.700 40.800 -0.518 0.000 0.936 49 D HN 0.521 nan 8.370 nan 0.000 0.514 50 H N -0.666 118.405 119.070 0.002 0.000 2.930 50 H HA 0.372 4.929 4.556 0.000 0.000 0.371 50 H C -0.953 174.329 175.328 -0.077 0.000 1.169 50 H CA -0.897 55.133 56.048 -0.030 0.000 1.157 50 H CB 1.603 31.346 29.762 -0.033 0.000 1.789 50 H HN -0.316 nan 8.280 nan 0.000 0.547 51 Q N 2.047 121.872 119.800 0.043 0.000 2.331 51 Q HA 0.397 4.737 4.340 0.000 0.000 0.257 51 Q C -1.438 174.465 176.000 -0.161 0.000 0.957 51 Q CA -0.570 55.191 55.803 -0.069 0.000 0.923 51 Q CB 0.914 29.624 28.738 -0.046 0.000 1.212 51 Q HN 0.473 nan 8.270 nan 0.000 0.443 52 V N 3.788 123.475 119.914 -0.378 0.000 2.483 52 V HA 0.541 4.661 4.120 0.000 0.000 0.295 52 V C -0.173 175.655 176.094 -0.444 0.000 1.035 52 V CA -0.699 61.285 62.300 -0.527 0.000 0.896 52 V CB 1.975 33.164 31.823 -1.057 0.000 0.986 52 V HN 0.837 nan 8.190 nan 0.000 0.447 53 T N 5.875 120.276 114.554 -0.256 0.000 2.767 53 T HA 0.558 4.909 4.350 0.000 0.000 0.284 53 T C -0.591 174.063 174.700 -0.076 0.000 0.973 53 T CA -0.265 61.754 62.100 -0.136 0.000 0.996 53 T CB 1.228 70.065 68.868 -0.053 0.000 0.927 53 T HN 0.396 nan 8.240 nan 0.000 0.456 54 L N 5.107 126.337 121.223 0.012 0.000 2.287 54 L HA 0.633 4.973 4.340 0.000 0.000 0.287 54 L C -0.950 176.068 176.870 0.246 0.000 1.022 54 L CA -0.562 54.368 54.840 0.150 0.000 0.814 54 L CB 1.115 43.331 42.059 0.260 0.000 1.217 54 L HN 0.445 nan 8.230 nan 0.000 0.420 55 V N 4.524 124.531 119.914 0.155 0.000 2.347 55 V HA 0.327 4.447 4.120 0.000 0.000 0.280 55 V C -0.395 175.710 176.094 0.018 0.000 1.021 55 V CA -0.698 61.639 62.300 0.061 0.000 0.847 55 V CB 1.369 33.143 31.823 -0.082 0.000 0.990 55 V HN 0.705 nan 8.190 nan 0.000 0.444 56 D N 4.780 125.152 120.400 -0.046 0.000 2.312 56 D HA 0.372 5.012 4.640 0.000 0.000 0.252 56 D C -0.315 175.942 176.300 -0.072 0.000 1.150 56 D CA 0.108 54.017 54.000 -0.152 0.000 0.870 56 D CB 0.870 41.337 40.800 -0.555 0.000 1.153 56 D HN 0.371 nan 8.370 nan 0.000 0.457 57 L N 4.520 125.703 121.223 -0.067 0.000 2.375 57 L HA 0.452 4.792 4.340 0.000 0.000 0.268 57 L C -1.914 174.918 176.870 -0.063 0.000 1.058 57 L CA -2.129 52.681 54.840 -0.050 0.000 0.803 57 L CB 1.133 43.113 42.059 -0.131 0.000 1.212 57 L HN 0.278 nan 8.230 nan 0.000 0.451 58 P HA 0.021 nan 4.420 nan 0.000 0.264 58 P C -0.016 177.212 177.300 -0.120 0.000 1.193 58 P CA -0.119 62.921 63.100 -0.099 0.000 0.763 58 P CB 0.425 32.037 31.700 -0.146 0.000 0.810 59 G N 2.162 110.889 108.800 -0.122 0.000 2.391 59 G HA2 0.343 4.303 3.960 0.000 0.000 0.234 59 G HA3 0.343 4.303 3.960 0.000 0.000 0.234 59 G C -0.296 174.480 174.900 -0.206 0.000 1.284 59 G CA 0.364 45.365 45.100 -0.166 0.000 0.873 59 G HN 0.560 nan 8.290 nan 0.000 0.549 60 T N 0.785 115.190 114.554 -0.249 0.000 2.885 60 T HA 0.361 4.711 4.350 0.000 0.000 0.322 60 T C 0.109 174.655 174.700 -0.257 0.000 1.387 60 T CA -0.581 61.372 62.100 -0.244 0.000 1.041 60 T CB 0.889 69.698 68.868 -0.098 0.000 1.287 60 T HN 0.361 nan 8.240 nan 0.000 0.491 61 Y N 1.611 121.923 120.300 0.021 0.000 2.517 61 Y HA 0.497 5.047 4.550 -0.000 0.000 0.281 61 Y C 1.502 177.443 175.900 0.068 0.000 1.125 61 Y CA 0.026 58.149 58.100 0.040 0.000 1.283 61 Y CB 0.608 39.078 38.460 0.017 0.000 1.042 61 Y HN 0.479 nan 8.280 nan 0.000 0.547 62 S N -1.008 114.805 115.700 0.187 0.000 2.535 62 S HA 0.324 4.794 4.470 0.000 0.000 0.272 62 S C 0.072 174.748 174.600 0.126 0.000 1.149 62 S CA -0.672 57.632 58.200 0.173 0.000 0.888 62 S CB 0.552 63.856 63.200 0.174 0.000 1.110 62 S HN 0.177 nan 8.310 nan 0.000 0.463 63 L N 2.578 123.892 121.223 0.151 0.000 2.465 63 L HA 0.130 4.471 4.340 0.000 0.000 0.224 63 L C 1.180 178.146 176.870 0.160 0.000 1.145 63 L CA 1.106 56.027 54.840 0.135 0.000 0.834 63 L CB -0.411 41.745 42.059 0.161 0.000 0.944 63 L HN 0.859 nan 8.230 nan 0.000 0.451 64 T N -4.839 109.824 114.554 0.181 0.000 2.864 64 T HA 0.445 4.795 4.350 0.000 0.000 0.299 64 T C -0.501 174.281 174.700 0.137 0.000 1.166 64 T CA -0.588 61.617 62.100 0.175 0.000 1.007 64 T CB 2.897 71.886 68.868 0.201 0.000 1.219 64 T HN -0.186 nan 8.240 nan 0.000 0.506 65 T N 0.824 115.469 114.554 0.152 0.000 2.893 65 T HA 0.521 4.871 4.350 0.000 0.000 0.293 65 T C 0.938 175.712 174.700 0.123 0.000 1.027 65 T CA -0.895 61.282 62.100 0.128 0.000 0.988 65 T CB 0.784 69.727 68.868 0.125 0.000 1.043 65 T HN 0.737 nan 8.240 nan 0.000 0.461 66 I N 1.869 122.484 120.570 0.076 0.000 3.793 66 I HA 0.296 4.466 4.170 0.000 0.000 0.315 66 I C 1.151 177.294 176.117 0.043 0.000 1.275 66 I CA -0.563 60.766 61.300 0.048 0.000 1.214 66 I CB -0.322 37.694 38.000 0.027 0.000 1.018 66 I HN 0.438 nan 8.210 nan 0.000 0.439 67 S N 1.341 117.078 115.700 0.061 0.000 2.634 67 S HA 0.151 4.621 4.470 0.000 0.000 0.261 67 S C 1.295 175.938 174.600 0.072 0.000 1.271 67 S CA 0.054 58.288 58.200 0.056 0.000 0.985 67 S CB 1.396 64.630 63.200 0.056 0.000 0.968 67 S HN 0.424 nan 8.310 nan 0.000 0.568 68 S N -0.592 115.140 115.700 0.054 0.000 2.524 68 S HA 0.143 4.613 4.470 0.000 0.000 0.216 68 S C 0.451 175.106 174.600 0.091 0.000 0.987 68 S CA -0.148 58.075 58.200 0.038 0.000 0.909 68 S CB -0.461 62.746 63.200 0.012 0.000 0.781 68 S HN 0.811 nan 8.310 nan 0.000 0.521 69 Q N 1.418 121.298 119.800 0.134 0.000 2.303 69 Q HA 0.357 4.698 4.340 0.000 0.000 0.267 69 Q C -1.418 174.686 176.000 0.173 0.000 1.011 69 Q CA -0.283 55.629 55.803 0.181 0.000 0.740 69 Q CB 1.560 30.357 28.738 0.098 0.000 1.250 69 Q HN 0.215 nan 8.270 nan 0.000 0.458 70 T N 2.462 117.141 114.554 0.209 0.000 2.870 70 T HA 0.121 4.471 4.350 0.000 0.000 0.300 70 T C 0.355 174.996 174.700 -0.098 0.000 0.989 70 T CA 0.034 62.080 62.100 -0.091 0.000 1.139 70 T CB 0.661 69.126 68.868 -0.672 0.000 0.920 70 T HN 0.757 nan 8.240 nan 0.000 0.537 71 S N 3.801 119.461 115.700 -0.066 0.000 2.560 71 S HA 0.079 4.549 4.470 0.000 0.000 0.276 71 S C 1.551 176.089 174.600 -0.104 0.000 1.350 71 S CA -0.627 57.538 58.200 -0.058 0.000 1.024 71 S CB 0.193 63.373 63.200 -0.034 0.000 0.864 71 S HN 0.641 nan 8.310 nan 0.000 0.536 72 L N 0.637 121.810 121.223 -0.083 0.000 2.017 72 L HA -0.131 4.209 4.340 0.000 0.000 0.208 72 L C 2.276 179.052 176.870 -0.155 0.000 1.073 72 L CA 1.835 56.611 54.840 -0.107 0.000 0.745 72 L CB -0.594 41.424 42.059 -0.070 0.000 0.894 72 L HN 0.735 nan 8.230 nan 0.000 0.432 73 D N -0.297 120.023 120.400 -0.134 0.000 2.097 73 D HA -0.207 4.434 4.640 0.000 0.000 0.195 73 D C 2.067 178.260 176.300 -0.178 0.000 0.989 73 D CA 1.268 55.170 54.000 -0.164 0.000 0.827 73 D CB -0.134 40.598 40.800 -0.113 0.000 0.966 73 D HN 0.412 nan 8.370 nan 0.000 0.456 74 E N 0.590 120.709 120.200 -0.134 0.000 2.085 74 E HA -0.190 4.160 4.350 0.000 0.000 0.194 74 E C 2.226 178.739 176.600 -0.145 0.000 0.994 74 E CA 0.770 57.101 56.400 -0.115 0.000 0.801 74 E CB -0.094 29.555 29.700 -0.084 0.000 0.743 74 E HN 0.399 nan 8.360 nan 0.000 0.453 75 Q N 0.309 119.987 119.800 -0.203 0.000 2.096 75 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 75 Q C 2.313 178.226 176.000 -0.146 0.000 0.982 75 Q CA 1.163 56.847 55.803 -0.199 0.000 0.850 75 Q CB -0.127 28.472 28.738 -0.231 0.000 0.901 75 Q HN 0.352 nan 8.270 nan 0.000 0.422 76 I N 0.386 120.797 120.570 -0.264 0.000 2.142 76 I HA -0.276 3.894 4.170 0.000 0.000 0.240 76 I C 2.451 178.363 176.117 -0.341 0.000 1.078 76 I CA 0.994 62.025 61.300 -0.449 0.000 1.343 76 I CB -0.426 37.080 38.000 -0.823 0.000 1.046 76 I HN 0.160 nan 8.210 nan 0.000 0.405 77 A N -0.301 122.362 122.820 -0.261 0.000 1.877 77 A HA -0.291 4.029 4.320 0.000 0.000 0.216 77 A C 2.532 180.103 177.584 -0.021 0.000 1.186 77 A CA 1.989 53.944 52.037 -0.138 0.000 0.620 77 A CB -1.393 17.537 19.000 -0.117 0.000 0.822 77 A HN 0.613 nan 8.150 nan 0.000 0.443 78 C N -1.274 118.018 119.300 -0.013 0.000 2.432 78 C HA -0.138 4.322 4.460 0.000 0.000 0.277 78 C C 2.666 177.678 174.990 0.037 0.000 1.249 78 C CA 1.603 60.636 59.018 0.025 0.000 1.725 78 C CB -1.410 26.374 27.740 0.073 0.000 2.028 78 C HN 0.806 nan 8.230 nan 0.000 0.477 79 H N -1.977 117.107 119.070 0.024 0.000 2.387 79 H HA -0.222 4.334 4.556 0.000 0.000 0.299 79 H C 2.000 177.359 175.328 0.052 0.000 1.099 79 H CA 2.570 58.671 56.048 0.088 0.000 1.315 79 H CB -0.527 29.284 29.762 0.082 0.000 1.380 79 H HN 0.704 nan 8.280 nan 0.000 0.513 80 Y N -0.012 120.288 120.300 0.000 0.000 2.200 80 Y HA -0.157 4.393 4.550 0.001 0.000 0.290 80 Y C 2.006 177.857 175.900 -0.081 0.000 1.137 80 Y CA 1.324 59.422 58.100 -0.004 0.000 1.163 80 Y CB -0.087 38.392 38.460 0.032 0.000 0.988 80 Y HN 0.210 nan 8.280 nan 0.000 0.518 81 I N 0.431 121.023 120.570 0.037 0.000 2.179 81 I HA -0.302 3.868 4.170 0.000 0.000 0.242 81 I C 2.225 178.205 176.117 -0.228 0.000 1.088 81 I CA 1.489 62.747 61.300 -0.070 0.000 1.357 81 I CB -1.507 36.444 38.000 -0.082 0.000 1.051 81 I HN 0.337 nan 8.210 nan 0.000 0.409 82 L N 0.673 121.717 121.223 -0.300 0.000 2.465 82 L HA -0.094 4.246 4.340 0.000 0.000 0.224 82 L C 2.516 179.187 176.870 -0.332 0.000 1.145 82 L CA 1.001 55.608 54.840 -0.389 0.000 0.834 82 L CB -0.668 40.986 42.059 -0.674 0.000 0.944 82 L HN 0.319 nan 8.230 nan 0.000 0.451 83 S N -0.165 115.321 115.700 -0.357 0.000 2.447 83 S HA -0.047 4.423 4.470 0.000 0.000 0.233 83 S C 1.717 176.174 174.600 -0.239 0.000 1.006 83 S CA 0.601 58.615 58.200 -0.309 0.000 0.957 83 S CB -0.310 62.670 63.200 -0.367 0.000 0.773 83 S HN 0.532 nan 8.310 nan 0.000 0.507 84 G N 1.233 109.881 108.800 -0.255 0.000 2.179 84 G HA2 -0.272 3.688 3.960 0.000 0.000 0.257 84 G HA3 -0.272 3.688 3.960 0.000 0.000 0.257 84 G C 0.316 175.105 174.900 -0.186 0.000 1.010 84 G CA 0.496 45.485 45.100 -0.185 0.000 0.736 84 G HN 0.511 nan 8.290 nan 0.000 0.513 85 D N 0.338 120.560 120.400 -0.298 0.000 2.123 85 D HA 0.225 4.865 4.640 0.000 0.000 0.200 85 D C 2.002 178.221 176.300 -0.135 0.000 0.976 85 D CA 1.405 55.261 54.000 -0.239 0.000 0.831 85 D CB -0.235 40.333 40.800 -0.387 0.000 0.974 85 D HN 0.893 nan 8.370 nan 0.000 0.469 86 A N 1.009 123.744 122.820 -0.142 0.000 2.401 86 A HA 0.100 4.420 4.320 0.000 0.000 0.259 86 A C 0.837 178.389 177.584 -0.054 0.000 1.103 86 A CA -0.303 51.736 52.037 0.002 0.000 0.789 86 A CB 0.455 19.544 19.000 0.148 0.000 1.035 86 A HN -0.024 nan 8.150 nan 0.000 0.491 87 D N 0.704 121.058 120.400 -0.077 0.000 2.183 87 D HA 0.051 4.691 4.640 0.000 0.000 0.203 87 D C 0.674 176.873 176.300 -0.168 0.000 0.969 87 D CA 1.631 55.574 54.000 -0.095 0.000 0.842 87 D CB -0.125 40.606 40.800 -0.115 0.000 0.957 87 D HN 0.645 nan 8.370 nan 0.000 0.484 88 L N -3.042 118.042 121.223 -0.232 0.000 2.600 88 L HA 0.526 4.866 4.340 0.000 0.000 0.257 88 L C -1.548 175.260 176.870 -0.103 0.000 1.048 88 L CA -1.163 53.550 54.840 -0.212 0.000 0.869 88 L CB 1.814 43.602 42.059 -0.450 0.000 1.482 88 L HN -0.340 nan 8.230 nan 0.000 0.408 89 L N 1.520 122.707 121.223 -0.060 0.000 2.346 89 L HA 0.599 4.939 4.340 0.000 0.000 0.274 89 L C -0.852 176.010 176.870 -0.014 0.000 1.007 89 L CA -0.551 54.280 54.840 -0.015 0.000 0.818 89 L CB 2.224 44.282 42.059 -0.003 0.000 1.284 89 L HN 0.487 nan 8.230 nan 0.000 0.424 90 I N 2.686 123.261 120.570 0.008 0.000 2.307 90 I HA 0.184 4.354 4.170 0.000 0.000 0.289 90 I C 0.087 176.212 176.117 0.014 0.000 1.021 90 I CA -0.032 61.277 61.300 0.016 0.000 1.224 90 I CB 1.044 39.065 38.000 0.034 0.000 1.376 90 I HN 0.603 nan 8.210 nan 0.000 0.470 91 N N 6.887 125.592 118.700 0.008 0.000 2.462 91 N HA 0.253 4.993 4.740 0.000 0.000 0.242 91 N C -0.952 174.562 175.510 0.007 0.000 1.010 91 N CA -0.490 52.563 53.050 0.005 0.000 0.939 91 N CB 1.021 39.509 38.487 0.001 0.000 1.127 91 N HN 0.271 nan 8.380 nan 0.000 0.509 92 V N 3.849 123.767 119.914 0.007 0.000 2.488 92 V HA 0.221 4.341 4.120 0.000 0.000 0.277 92 V C 0.241 176.340 176.094 0.008 0.000 1.046 92 V CA -0.356 61.949 62.300 0.007 0.000 0.986 92 V CB 1.089 32.916 31.823 0.006 0.000 0.989 92 V HN 0.338 nan 8.190 nan 0.000 0.475 93 V N 3.606 123.527 119.914 0.012 0.000 2.638 93 V HA 0.319 4.439 4.120 0.000 0.000 0.306 93 V C -0.347 175.760 176.094 0.022 0.000 1.052 93 V CA -0.773 61.539 62.300 0.020 0.000 0.885 93 V CB 2.129 33.965 31.823 0.020 0.000 0.999 93 V HN 0.905 nan 8.190 nan 0.000 0.424 94 D N 3.702 124.121 120.400 0.031 0.000 2.342 94 D HA 0.288 4.929 4.640 0.000 0.000 0.260 94 D C 1.078 177.396 176.300 0.031 0.000 1.278 94 D CA 0.493 54.512 54.000 0.032 0.000 0.910 94 D CB 1.696 42.522 40.800 0.044 0.000 1.079 94 D HN 0.646 nan 8.370 nan 0.000 0.496 95 A N 3.252 126.085 122.820 0.022 0.000 1.972 95 A HA -0.181 4.140 4.320 0.000 0.000 0.219 95 A C 2.168 179.765 177.584 0.021 0.000 1.169 95 A CA 1.830 53.878 52.037 0.018 0.000 0.635 95 A CB -0.551 18.456 19.000 0.012 0.000 0.810 95 A HN 0.629 nan 8.150 nan 0.000 0.446 96 S N -0.330 115.384 115.700 0.024 0.000 2.447 96 S HA -0.043 4.428 4.470 0.000 0.000 0.233 96 S C 0.771 175.391 174.600 0.034 0.000 1.006 96 S CA 0.969 59.184 58.200 0.025 0.000 0.957 96 S CB -0.247 62.967 63.200 0.024 0.000 0.773 96 S HN 0.519 nan 8.310 nan 0.000 0.507 97 N N 0.925 119.652 118.700 0.044 0.000 2.696 97 N HA 0.299 5.039 4.740 0.000 0.000 0.308 97 N C 0.220 175.772 175.510 0.069 0.000 1.915 97 N CA -0.164 52.922 53.050 0.059 0.000 0.906 97 N CB 1.175 39.706 38.487 0.074 0.000 1.284 97 N HN 0.190 nan 8.380 nan 0.000 0.488 98 L N 1.310 122.563 121.223 0.049 0.000 1.989 98 L HA -0.120 4.220 4.340 0.000 0.000 0.211 98 L C 2.337 179.237 176.870 0.050 0.000 1.071 98 L CA 2.051 56.914 54.840 0.038 0.000 0.749 98 L CB -0.326 41.741 42.059 0.014 0.000 0.890 98 L HN 0.361 nan 8.230 nan 0.000 0.431 99 E N -0.728 119.505 120.200 0.056 0.000 2.038 99 E HA -0.317 4.033 4.350 0.000 0.000 0.195 99 E C 2.460 179.203 176.600 0.238 0.000 1.000 99 E CA 1.579 58.022 56.400 0.072 0.000 0.803 99 E CB -0.235 29.512 29.700 0.079 0.000 0.750 99 E HN 0.405 nan 8.360 nan 0.000 0.448 100 R N 0.270 120.924 120.500 0.258 0.000 2.083 100 R HA -0.144 4.196 4.340 0.000 0.000 0.237 100 R C 2.145 178.655 176.300 0.350 0.000 1.137 100 R CA 2.018 58.303 56.100 0.307 0.000 0.951 100 R CB -0.219 30.176 30.300 0.160 0.000 0.851 100 R HN 0.307 nan 8.270 nan 0.000 0.434 101 N N 0.245 119.078 118.700 0.222 0.000 2.244 101 N HA -0.140 4.600 4.740 0.000 0.000 0.183 101 N C 1.653 177.256 175.510 0.154 0.000 1.016 101 N CA 0.955 54.112 53.050 0.180 0.000 0.866 101 N CB -0.004 38.547 38.487 0.106 0.000 0.980 101 N HN 0.295 nan 8.380 nan 0.000 0.430 102 L N 0.254 121.535 121.223 0.097 0.000 2.465 102 L HA -0.091 4.249 4.340 0.000 0.000 0.224 102 L C 1.586 178.421 176.870 -0.059 0.000 1.145 102 L CA 0.456 55.285 54.840 -0.019 0.000 0.834 102 L CB -0.384 41.603 42.059 -0.119 0.000 0.944 102 L HN 0.175 nan 8.230 nan 0.000 0.451 103 Y N -0.539 119.802 120.300 0.069 0.000 2.145 103 Y HA -0.314 4.236 4.550 0.000 0.000 0.286 103 Y C 2.369 178.331 175.900 0.102 0.000 1.145 103 Y CA 1.333 59.489 58.100 0.093 0.000 1.148 103 Y CB -0.312 38.216 38.460 0.112 0.000 0.981 103 Y HN 0.096 nan 8.280 nan 0.000 0.507 104 L N -0.345 121.021 121.223 0.239 0.000 2.046 104 L HA -0.181 4.160 4.340 0.000 0.000 0.208 104 L C 2.167 179.086 176.870 0.081 0.000 1.077 104 L CA 2.163 57.094 54.840 0.151 0.000 0.747 104 L CB -1.095 41.032 42.059 0.114 0.000 0.896 104 L HN 0.166 nan 8.230 nan 0.000 0.432 105 T N 0.172 114.759 114.554 0.054 0.000 2.684 105 T HA -0.231 4.119 4.350 0.000 0.000 0.267 105 T C 1.966 176.669 174.700 0.005 0.000 1.036 105 T CA 1.727 63.836 62.100 0.015 0.000 1.148 105 T CB -0.476 68.393 68.868 0.001 0.000 0.863 105 T HN 0.323 nan 8.240 nan 0.000 0.436 106 L N 0.796 122.026 121.223 0.011 0.000 2.042 106 L HA -0.219 4.121 4.340 0.000 0.000 0.210 106 L C 2.731 179.643 176.870 0.070 0.000 1.076 106 L CA 1.775 56.629 54.840 0.023 0.000 0.749 106 L CB -0.510 41.552 42.059 0.004 0.000 0.893 106 L HN 0.427 nan 8.230 nan 0.000 0.432 107 Q N -0.463 119.403 119.800 0.110 0.000 2.061 107 Q HA -0.245 4.095 4.340 0.000 0.000 0.204 107 Q C 2.271 178.168 176.000 -0.172 0.000 0.984 107 Q CA 1.640 57.503 55.803 0.101 0.000 0.846 107 Q CB -0.149 28.694 28.738 0.176 0.000 0.902 107 Q HN 0.554 nan 8.270 nan 0.000 0.421 108 L N 0.135 121.286 121.223 -0.121 0.000 2.046 108 L HA -0.205 4.135 4.340 0.000 0.000 0.208 108 L C 2.312 179.090 176.870 -0.153 0.000 1.077 108 L CA 0.987 55.728 54.840 -0.166 0.000 0.747 108 L CB -0.496 41.511 42.059 -0.088 0.000 0.896 108 L HN 0.262 nan 8.230 nan 0.000 0.432 109 L N -0.631 120.543 121.223 -0.083 0.000 2.109 109 L HA -0.133 4.207 4.340 0.000 0.000 0.207 109 L C 2.530 179.374 176.870 -0.043 0.000 1.086 109 L CA 1.021 55.831 54.840 -0.050 0.000 0.760 109 L CB -0.455 41.593 42.059 -0.018 0.000 0.910 109 L HN 0.257 nan 8.230 nan 0.000 0.437 110 E N 0.007 120.193 120.200 -0.024 0.000 2.153 110 E HA -0.200 4.150 4.350 0.000 0.000 0.194 110 E C 2.132 178.679 176.600 -0.089 0.000 0.988 110 E CA 0.766 57.192 56.400 0.044 0.000 0.811 110 E CB 0.024 29.879 29.700 0.258 0.000 0.746 110 E HN 0.256 nan 8.360 nan 0.000 0.466 111 L N -0.418 120.581 121.223 -0.373 0.000 2.141 111 L HA -0.049 4.291 4.340 0.000 0.000 0.209 111 L C 1.820 178.573 176.870 -0.195 0.000 1.094 111 L CA 1.963 56.548 54.840 -0.426 0.000 0.763 111 L CB -1.112 40.567 42.059 -0.635 0.000 0.908 111 L HN 0.376 nan 8.230 nan 0.000 0.437 112 G N -0.779 107.939 108.800 -0.138 0.000 2.157 112 G HA2 -0.275 3.685 3.960 0.000 0.000 0.248 112 G HA3 -0.275 3.685 3.960 0.000 0.000 0.248 112 G C 0.362 175.221 174.900 -0.068 0.000 0.979 112 G CA 0.161 45.218 45.100 -0.072 0.000 0.650 112 G HN 0.310 nan 8.290 nan 0.000 0.529 113 I N 2.337 122.847 120.570 -0.101 0.000 2.618 113 I HA 0.265 4.435 4.170 0.000 0.000 0.284 113 I C -1.617 174.481 176.117 -0.031 0.000 1.146 113 I CA -1.705 59.551 61.300 -0.073 0.000 1.425 113 I CB 0.502 38.441 38.000 -0.102 0.000 1.383 113 I HN -0.117 nan 8.210 nan 0.000 0.562 114 P HA 0.017 nan 4.420 nan 0.000 0.263 114 P C -0.986 176.327 177.300 0.021 0.000 1.195 114 P CA 0.065 63.200 63.100 0.058 0.000 0.762 114 P CB 0.342 32.141 31.700 0.165 0.000 0.799 115 C N 4.421 123.738 119.300 0.029 0.000 2.797 115 C HA 0.583 5.043 4.460 0.000 0.000 0.306 115 C C -0.159 174.845 174.990 0.023 0.000 1.207 115 C CA -0.424 58.598 59.018 0.007 0.000 1.507 115 C CB 1.280 29.017 27.740 -0.004 0.000 2.028 115 C HN 0.462 nan 8.230 nan 0.000 0.475 116 I N 2.254 122.832 120.570 0.014 0.000 2.418 116 I HA 0.329 4.500 4.170 0.000 0.000 0.287 116 I C -0.472 175.653 176.117 0.013 0.000 1.008 116 I CA -0.484 60.829 61.300 0.022 0.000 1.104 116 I CB 1.608 39.625 38.000 0.028 0.000 1.264 116 I HN 0.267 nan 8.210 nan 0.000 0.438 117 V N 5.859 125.781 119.914 0.012 0.000 2.427 117 V HA 0.300 4.420 4.120 0.000 0.000 0.268 117 V C 0.712 176.812 176.094 0.009 0.000 1.046 117 V CA -0.320 61.986 62.300 0.008 0.000 0.970 117 V CB 1.127 32.953 31.823 0.005 0.000 1.001 117 V HN 0.817 nan 8.190 nan 0.000 0.476 118 A N 6.880 129.705 122.820 0.008 0.000 2.391 118 A HA 0.504 4.824 4.320 0.000 0.000 0.316 118 A C -0.195 177.392 177.584 0.005 0.000 1.381 118 A CA -0.337 51.703 52.037 0.005 0.000 0.998 118 A CB -0.017 18.985 19.000 0.003 0.000 1.147 118 A HN 0.837 nan 8.150 nan 0.000 0.545 119 L N 4.265 125.490 121.223 0.004 0.000 2.334 119 L HA 0.140 4.480 4.340 0.000 0.000 0.286 119 L C 0.465 177.338 176.870 0.004 0.000 1.108 119 L CA -0.065 54.778 54.840 0.005 0.000 0.875 119 L CB -0.166 41.895 42.059 0.004 0.000 1.246 119 L HN 0.869 nan 8.230 nan 0.000 0.439 120 N N 3.173 121.877 118.700 0.006 0.000 2.447 120 N HA 0.314 5.054 4.740 0.000 0.000 0.271 120 N C 0.396 175.911 175.510 0.008 0.000 1.226 120 N CA -0.639 52.414 53.050 0.005 0.000 0.980 120 N CB 0.996 39.487 38.487 0.006 0.000 1.206 120 N HN 0.544 nan 8.380 nan 0.000 0.558 121 M N 0.718 120.322 119.600 0.007 0.000 2.461 121 M HA -0.221 4.259 4.480 0.000 0.000 0.203 121 M C 0.363 176.668 176.300 0.008 0.000 0.428 121 M CA 0.054 55.359 55.300 0.009 0.000 0.509 121 M CB -1.137 31.471 32.600 0.014 0.000 1.851 121 M HN 0.607 nan 8.290 nan 0.000 0.834 122 L N 0.420 121.646 121.223 0.005 0.000 2.201 122 L HA -0.183 4.157 4.340 0.000 0.000 0.212 122 L C 2.357 179.229 176.870 0.004 0.000 1.105 122 L CA 2.133 56.975 54.840 0.005 0.000 0.775 122 L CB -0.557 41.504 42.059 0.002 0.000 0.913 122 L HN 0.621 nan 8.230 nan 0.000 0.440 123 D N 0.484 120.886 120.400 0.004 0.000 2.097 123 D HA -0.220 4.420 4.640 0.000 0.000 0.197 123 D C 2.077 178.381 176.300 0.006 0.000 0.984 123 D CA 1.173 55.175 54.000 0.004 0.000 0.826 123 D CB -0.606 40.196 40.800 0.003 0.000 0.973 123 D HN 0.309 nan 8.370 nan 0.000 0.460 124 I N 1.543 122.117 120.570 0.008 0.000 2.127 124 I HA -0.282 3.888 4.170 0.000 0.000 0.241 124 I C 2.834 178.957 176.117 0.010 0.000 1.075 124 I CA 1.443 62.749 61.300 0.010 0.000 1.334 124 I CB -0.578 37.430 38.000 0.013 0.000 1.040 124 I HN 0.032 nan 8.210 nan 0.000 0.405 125 A N 0.281 123.108 122.820 0.011 0.000 1.948 125 A HA -0.286 4.034 4.320 0.000 0.000 0.220 125 A C 2.258 179.846 177.584 0.008 0.000 1.177 125 A CA 2.151 54.194 52.037 0.010 0.000 0.636 125 A CB -0.685 18.321 19.000 0.010 0.000 0.815 125 A HN 0.494 nan 8.150 nan 0.000 0.449 126 E N -0.490 119.714 120.200 0.006 0.000 2.028 126 E HA -0.163 4.187 4.350 0.000 0.000 0.191 126 E C 2.038 178.641 176.600 0.005 0.000 0.988 126 E CA 1.093 57.496 56.400 0.005 0.000 0.799 126 E CB -0.099 29.603 29.700 0.004 0.000 0.755 126 E HN 0.449 nan 8.360 nan 0.000 0.447 127 K N 0.165 120.569 120.400 0.006 0.000 2.189 127 K HA -0.199 4.121 4.320 0.000 0.000 0.207 127 K C 1.655 178.259 176.600 0.007 0.000 1.046 127 K CA 1.111 57.402 56.287 0.006 0.000 0.928 127 K CB 0.008 32.512 32.500 0.006 0.000 0.720 127 K HN 0.171 nan 8.250 nan 0.000 0.458 128 Q N 0.346 120.151 119.800 0.008 0.000 2.280 128 Q HA 0.056 4.396 4.340 0.000 0.000 0.202 128 Q C -0.236 175.769 176.000 0.008 0.000 0.903 128 Q CA -0.025 55.783 55.803 0.009 0.000 0.948 128 Q CB 0.162 28.907 28.738 0.011 0.000 1.058 128 Q HN 0.257 nan 8.270 nan 0.000 0.493 129 N N 0.555 119.258 118.700 0.006 0.000 2.708 129 N HA -0.209 4.532 4.740 0.000 0.000 0.249 129 N C -0.575 174.938 175.510 0.005 0.000 1.097 129 N CA 0.654 53.707 53.050 0.005 0.000 0.710 129 N CB -1.588 36.902 38.487 0.005 0.000 1.032 129 N HN 0.384 nan 8.380 nan 0.000 0.551 130 I N 0.971 121.545 120.570 0.006 0.000 2.352 130 I HA 0.155 4.325 4.170 0.000 0.000 0.290 130 I C 0.857 176.977 176.117 0.004 0.000 1.036 130 I CA -0.121 61.183 61.300 0.006 0.000 1.336 130 I CB 0.772 38.777 38.000 0.009 0.000 1.407 130 I HN -0.176 nan 8.210 nan 0.000 0.497 131 R N 6.640 127.142 120.500 0.003 0.000 2.445 131 R HA 0.680 5.020 4.340 0.000 0.000 0.308 131 R C -1.003 175.297 176.300 -0.000 0.000 0.961 131 R CA -0.586 55.515 56.100 0.001 0.000 0.862 131 R CB 1.786 32.087 30.300 0.000 0.000 1.144 131 R HN 0.549 nan 8.270 nan 0.000 0.447 132 I N 1.651 122.221 120.570 -0.001 0.000 2.389 132 I HA 0.165 4.335 4.170 0.000 0.000 0.288 132 I C 0.096 176.211 176.117 -0.004 0.000 0.999 132 I CA -0.522 60.776 61.300 -0.003 0.000 1.129 132 I CB 1.983 39.981 38.000 -0.002 0.000 1.288 132 I HN 0.510 nan 8.210 nan 0.000 0.444 133 E N 5.873 126.069 120.200 -0.006 0.000 1.881 133 E HA 0.093 4.443 4.350 0.000 0.000 0.264 133 E C 0.820 177.416 176.600 -0.006 0.000 1.243 133 E CA -0.042 56.355 56.400 -0.006 0.000 0.965 133 E CB 0.475 30.171 29.700 -0.007 0.000 1.055 133 E HN 0.570 nan 8.360 nan 0.000 0.412 134 I N 3.556 124.123 120.570 -0.004 0.000 2.179 134 I HA -0.283 3.887 4.170 0.000 0.000 0.242 134 I C 1.529 177.645 176.117 -0.003 0.000 1.088 134 I CA 1.340 62.638 61.300 -0.003 0.000 1.357 134 I CB 0.024 38.024 38.000 -0.000 0.000 1.051 134 I HN 0.459 nan 8.210 nan 0.000 0.409 135 D N 0.147 120.546 120.400 -0.002 0.000 2.277 135 D HA -0.018 4.622 4.640 0.000 0.000 0.208 135 D C 2.161 178.458 176.300 -0.005 0.000 0.962 135 D CA 0.967 54.965 54.000 -0.002 0.000 0.865 135 D CB -0.009 40.790 40.800 -0.001 0.000 0.939 135 D HN 0.323 nan 8.370 nan 0.000 0.510 136 A N 0.332 123.148 122.820 -0.007 0.000 1.873 136 A HA -0.123 4.197 4.320 0.000 0.000 0.215 136 A C 2.006 179.582 177.584 -0.013 0.000 1.186 136 A CA 0.879 52.910 52.037 -0.010 0.000 0.616 136 A CB -0.716 18.277 19.000 -0.012 0.000 0.823 136 A HN 0.268 nan 8.150 nan 0.000 0.442 137 L N -0.058 121.157 121.223 -0.013 0.000 2.017 137 L HA -0.113 4.227 4.340 0.000 0.000 0.208 137 L C 2.638 179.501 176.870 -0.012 0.000 1.073 137 L CA 2.600 57.430 54.840 -0.016 0.000 0.745 137 L CB -0.845 41.205 42.059 -0.015 0.000 0.894 137 L HN 0.370 nan 8.230 nan 0.000 0.432 138 S N -0.944 114.752 115.700 -0.007 0.000 2.370 138 S HA -0.185 4.285 4.470 0.000 0.000 0.226 138 S C 2.107 176.705 174.600 -0.003 0.000 1.033 138 S CA 1.313 59.511 58.200 -0.002 0.000 1.011 138 S CB -0.428 62.773 63.200 0.002 0.000 0.852 138 S HN 0.634 nan 8.310 nan 0.000 0.457 139 A N 1.048 123.865 122.820 -0.005 0.000 1.929 139 A HA 0.076 4.396 4.320 0.000 0.000 0.216 139 A C 2.243 179.823 177.584 -0.007 0.000 1.176 139 A CA 1.108 53.143 52.037 -0.005 0.000 0.628 139 A CB -0.464 18.533 19.000 -0.005 0.000 0.816 139 A HN 0.585 nan 8.150 nan 0.000 0.444 140 R N -0.601 119.892 120.500 -0.012 0.000 2.090 140 R HA 0.104 4.444 4.340 0.000 0.000 0.228 140 R C 1.889 178.178 176.300 -0.018 0.000 1.110 140 R CA 1.103 57.193 56.100 -0.018 0.000 0.973 140 R CB -0.319 29.965 30.300 -0.027 0.000 0.869 140 R HN 0.493 nan 8.270 nan 0.000 0.440 141 L N -1.000 120.213 121.223 -0.016 0.000 2.156 141 L HA 0.083 4.423 4.340 0.000 0.000 0.208 141 L C 1.339 178.205 176.870 -0.006 0.000 1.095 141 L CA 0.888 55.719 54.840 -0.014 0.000 0.770 141 L CB -0.256 41.795 42.059 -0.013 0.000 0.914 141 L HN 0.495 nan 8.230 nan 0.000 0.439 142 G N 0.122 108.920 108.800 -0.002 0.000 2.147 142 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 142 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 142 G C 0.097 175.002 174.900 0.008 0.000 1.005 142 G CA 0.101 45.203 45.100 0.003 0.000 0.713 142 G HN 0.526 nan 8.290 nan 0.000 0.515 143 C N -3.013 116.292 119.300 0.008 0.000 3.291 143 C HA 0.935 5.395 4.460 0.000 0.000 0.316 143 C C -2.604 172.397 174.990 0.017 0.000 1.391 143 C CA -2.114 56.914 59.018 0.017 0.000 1.394 143 C CB 1.515 29.265 27.740 0.016 0.000 1.744 143 C HN 0.174 nan 8.230 nan 0.000 0.461 144 P HA 0.376 nan 4.420 nan 0.000 0.271 144 P C -0.900 176.411 177.300 0.018 0.000 1.218 144 P CA -0.042 63.073 63.100 0.025 0.000 0.780 144 P CB 0.567 32.290 31.700 0.038 0.000 0.901 145 V N 4.681 124.603 119.914 0.013 0.000 2.380 145 V HA 0.256 4.377 4.120 0.000 0.000 0.286 145 V C -0.201 175.899 176.094 0.009 0.000 1.015 145 V CA -0.479 61.826 62.300 0.009 0.000 0.834 145 V CB 1.126 32.952 31.823 0.004 0.000 1.009 145 V HN 0.359 nan 8.190 nan 0.000 0.428 146 I N 6.621 127.197 120.570 0.010 0.000 2.307 146 I HA 0.412 4.582 4.170 0.000 0.000 0.289 146 I C -2.388 173.731 176.117 0.003 0.000 1.021 146 I CA -3.007 58.297 61.300 0.008 0.000 1.224 146 I CB 1.259 39.265 38.000 0.009 0.000 1.376 146 I HN 0.321 nan 8.210 nan 0.000 0.470 147 P HA 0.322 nan 4.420 nan 0.000 0.268 147 P C -0.761 176.537 177.300 -0.004 0.000 1.204 147 P CA 0.086 63.186 63.100 -0.001 0.000 0.768 147 P CB 0.650 32.350 31.700 -0.000 0.000 0.842 148 L N 1.798 123.019 121.223 -0.005 0.000 2.424 148 L HA 0.538 4.878 4.340 0.000 0.000 0.258 148 L C -0.731 176.135 176.870 -0.007 0.000 0.995 148 L CA -1.235 53.600 54.840 -0.009 0.000 0.821 148 L CB 2.392 44.443 42.059 -0.013 0.000 1.383 148 L HN -0.046 nan 8.230 nan 0.000 0.410 149 V N 0.608 120.517 119.914 -0.009 0.000 2.266 149 V HA 0.155 4.275 4.120 0.000 0.000 0.271 149 V C 0.785 176.872 176.094 -0.012 0.000 1.032 149 V CA -0.162 62.134 62.300 -0.007 0.000 0.806 149 V CB 0.836 32.655 31.823 -0.006 0.000 1.052 149 V HN 0.915 nan 8.190 nan 0.000 0.449 150 S N 2.174 117.868 115.700 -0.011 0.000 2.442 150 S HA -0.170 4.300 4.470 0.000 0.000 0.236 150 S C 2.209 176.800 174.600 -0.014 0.000 1.007 150 S CA 1.728 59.918 58.200 -0.017 0.000 0.965 150 S CB -0.128 63.065 63.200 -0.012 0.000 0.773 150 S HN 0.966 nan 8.310 nan 0.000 0.504 151 T N 1.494 116.044 114.554 -0.008 0.000 2.720 151 T HA -0.084 4.266 4.350 0.000 0.000 0.268 151 T C 1.570 176.264 174.700 -0.010 0.000 1.037 151 T CA 0.879 62.976 62.100 -0.006 0.000 1.144 151 T CB -0.286 68.581 68.868 -0.002 0.000 0.864 151 T HN 0.364 nan 8.240 nan 0.000 0.444 152 R N 0.908 121.401 120.500 -0.012 0.000 2.334 152 R HA 0.365 4.706 4.340 0.000 0.000 0.216 152 R C 1.802 178.090 176.300 -0.020 0.000 0.905 152 R CA 0.328 56.419 56.100 -0.014 0.000 1.064 152 R CB 0.082 30.376 30.300 -0.010 0.000 1.046 152 R HN 0.596 nan 8.270 nan 0.000 0.508 153 G N 1.917 110.701 108.800 -0.027 0.000 2.166 153 G HA2 -0.328 3.632 3.960 0.000 0.000 0.260 153 G HA3 -0.328 3.632 3.960 0.000 0.000 0.260 153 G C -0.049 174.831 174.900 -0.033 0.000 0.986 153 G CA 0.084 45.162 45.100 -0.038 0.000 0.683 153 G HN 0.159 nan 8.290 nan 0.000 0.527 154 R N 0.187 120.672 120.500 -0.024 0.000 2.446 154 R HA 0.463 4.803 4.340 0.000 0.000 0.325 154 R C 1.499 177.786 176.300 -0.021 0.000 0.997 154 R CA 0.752 56.840 56.100 -0.019 0.000 1.010 154 R CB 0.038 30.330 30.300 -0.013 0.000 0.946 154 R HN 1.458 nan 8.270 nan 0.000 0.422 155 G N 3.013 111.800 108.800 -0.022 0.000 2.157 155 G HA2 -0.228 3.732 3.960 0.000 0.000 0.239 155 G HA3 -0.228 3.732 3.960 0.000 0.000 0.239 155 G C 0.771 175.652 174.900 -0.031 0.000 0.982 155 G CA -0.048 45.039 45.100 -0.020 0.000 0.650 155 G HN 0.485 nan 8.290 nan 0.000 0.527 156 I N 1.843 122.385 120.570 -0.047 0.000 2.315 156 I HA -0.085 4.085 4.170 0.000 0.000 0.248 156 I C 2.805 178.888 176.117 -0.056 0.000 1.117 156 I CA 2.159 63.415 61.300 -0.074 0.000 1.404 156 I CB -0.790 37.148 38.000 -0.104 0.000 1.071 156 I HN 0.586 nan 8.210 nan 0.000 0.419 157 E N 2.118 122.298 120.200 -0.034 0.000 2.106 157 E HA -0.155 4.195 4.350 0.000 0.000 0.192 157 E C 2.061 178.663 176.600 0.002 0.000 0.984 157 E CA 1.565 57.957 56.400 -0.014 0.000 0.806 157 E CB -0.652 29.042 29.700 -0.010 0.000 0.750 157 E HN 0.332 nan 8.360 nan 0.000 0.458 158 A N 1.385 124.205 122.820 -0.000 0.000 1.930 158 A HA -0.047 4.273 4.320 0.000 0.000 0.217 158 A C 2.285 179.880 177.584 0.018 0.000 1.175 158 A CA 1.377 53.420 52.037 0.010 0.000 0.627 158 A CB -0.666 18.337 19.000 0.005 0.000 0.815 158 A HN 0.278 nan 8.150 nan 0.000 0.443 159 L N -0.137 121.091 121.223 0.007 0.000 2.056 159 L HA -0.111 4.230 4.340 0.000 0.000 0.207 159 L C 2.192 179.091 176.870 0.048 0.000 1.078 159 L CA 2.147 56.997 54.840 0.015 0.000 0.749 159 L CB -0.394 41.656 42.059 -0.016 0.000 0.901 159 L HN 0.324 nan 8.230 nan 0.000 0.433 160 K N -1.028 119.401 120.400 0.049 0.000 2.155 160 K HA -0.127 4.193 4.320 0.000 0.000 0.203 160 K C 1.983 178.651 176.600 0.113 0.000 1.052 160 K CA 1.216 57.569 56.287 0.109 0.000 0.948 160 K CB -0.355 32.205 32.500 0.100 0.000 0.728 160 K HN 0.213 nan 8.250 nan 0.000 0.448 161 L N 1.324 122.593 121.223 0.076 0.000 2.083 161 L HA -0.136 4.204 4.340 0.000 0.000 0.209 161 L C 2.189 179.111 176.870 0.086 0.000 1.083 161 L CA 1.711 56.594 54.840 0.072 0.000 0.752 161 L CB -0.581 41.505 42.059 0.046 0.000 0.899 161 L HN 0.111 nan 8.230 nan 0.000 0.433 162 A N -0.471 122.398 122.820 0.081 0.000 1.930 162 A HA -0.139 4.181 4.320 0.000 0.000 0.217 162 A C 2.248 179.915 177.584 0.138 0.000 1.175 162 A CA 1.853 53.946 52.037 0.092 0.000 0.627 162 A CB -0.800 18.242 19.000 0.069 0.000 0.815 162 A HN 0.495 nan 8.150 nan 0.000 0.443 163 I N 0.033 120.688 120.570 0.141 0.000 2.163 163 I HA -0.246 3.925 4.170 0.000 0.000 0.243 163 I C 1.551 177.834 176.117 0.276 0.000 1.085 163 I CA 1.542 62.938 61.300 0.161 0.000 1.347 163 I CB -0.374 37.712 38.000 0.144 0.000 1.044 163 I HN 0.197 nan 8.210 nan 0.000 0.408 164 D N 0.574 121.131 120.400 0.262 0.000 2.310 164 D HA -0.083 4.557 4.640 0.000 0.000 0.212 164 D C 1.782 178.217 176.300 0.225 0.000 0.965 164 D CA 0.887 55.068 54.000 0.302 0.000 0.879 164 D CB -0.056 40.851 40.800 0.178 0.000 0.921 164 D HN 0.339 nan 8.370 nan 0.000 0.510 165 R N -0.114 120.492 120.500 0.177 0.000 2.468 165 R HA 0.090 4.431 4.340 0.000 0.000 0.280 165 R C 0.061 176.410 176.300 0.081 0.000 0.963 165 R CA -0.449 55.709 56.100 0.097 0.000 1.083 165 R CB 0.178 30.519 30.300 0.068 0.000 1.200 165 R HN 0.222 nan 8.270 nan 0.000 0.541 166 Y N 1.851 122.177 120.300 0.045 0.000 2.480 166 Y HA 0.162 4.712 4.550 0.000 0.000 0.338 166 Y C -0.013 175.897 175.900 0.016 0.000 1.220 166 Y CA -0.759 57.353 58.100 0.021 0.000 1.430 166 Y CB 0.557 39.020 38.460 0.006 0.000 1.311 166 Y HN -0.077 nan 8.280 nan 0.000 0.575 167 K N 2.123 122.438 120.400 -0.143 0.000 2.305 167 K HA 0.852 5.172 4.320 0.000 0.000 0.268 167 K C -1.296 175.292 176.600 -0.021 0.000 1.034 167 K CA -0.945 55.206 56.287 -0.228 0.000 0.879 167 K CB 0.655 33.069 32.500 -0.143 0.000 1.506 167 K HN 0.818 nan 8.250 nan 0.000 0.425 168 A N 1.507 124.308 122.820 -0.031 0.000 2.565 168 A HA 0.093 4.414 4.320 0.000 0.000 0.237 168 A C -0.309 177.286 177.584 0.019 0.000 1.053 168 A CA -0.184 51.859 52.037 0.010 0.000 0.755 168 A CB -0.644 18.352 19.000 -0.007 0.000 0.980 168 A HN 0.599 nan 8.150 nan 0.000 0.506 169 N N 2.044 120.760 118.700 0.027 0.000 2.407 169 N HA 0.017 4.758 4.740 0.000 0.000 0.250 169 N C 0.071 175.587 175.510 0.010 0.000 1.236 169 N CA 0.318 53.379 53.050 0.019 0.000 0.879 169 N CB 0.329 38.823 38.487 0.012 0.000 1.088 169 N HN 0.622 nan 8.380 nan 0.000 0.450 170 E N 0.815 121.020 120.200 0.009 0.000 2.376 170 E HA -0.052 4.298 4.350 0.000 0.000 0.266 170 E C -0.086 176.519 176.600 0.008 0.000 1.009 170 E CA -0.194 56.210 56.400 0.006 0.000 0.902 170 E CB 0.372 30.075 29.700 0.005 0.000 0.972 170 E HN 0.359 nan 8.360 nan 0.000 0.439 171 N N 2.551 121.257 118.700 0.009 0.000 2.416 171 N HA 0.057 4.797 4.740 0.000 0.000 0.265 171 N C -0.904 174.614 175.510 0.015 0.000 1.195 171 N CA -0.139 52.919 53.050 0.014 0.000 0.943 171 N CB 0.340 38.837 38.487 0.016 0.000 1.115 171 N HN 0.274 nan 8.380 nan 0.000 0.481 172 V N 0.221 120.145 119.914 0.016 0.000 3.046 172 V HA 0.577 4.697 4.120 0.000 0.000 0.316 172 V C 0.073 176.180 176.094 0.022 0.000 1.104 172 V CA -1.155 61.154 62.300 0.014 0.000 1.006 172 V CB 1.640 33.467 31.823 0.006 0.000 1.058 172 V HN 0.488 nan 8.190 nan 0.000 0.440 173 E N 1.298 121.512 120.200 0.023 0.000 2.324 173 E HA 0.394 4.744 4.350 0.000 0.000 0.271 173 E C -0.326 176.285 176.600 0.018 0.000 1.028 173 E CA 0.025 56.445 56.400 0.033 0.000 0.890 173 E CB 1.286 31.009 29.700 0.039 0.000 1.004 173 E HN 0.595 nan 8.360 nan 0.000 0.431 174 L N 2.028 123.263 121.223 0.020 0.000 3.405 174 L HA 0.242 4.582 4.340 0.000 0.000 0.176 174 L C 0.057 176.905 176.870 -0.037 0.000 1.340 174 L CA -0.391 54.445 54.840 -0.006 0.000 0.975 174 L CB -0.059 42.005 42.059 0.008 0.000 1.509 174 L HN 0.237 nan 8.230 nan 0.000 0.646 175 V N -0.008 119.862 119.914 -0.073 0.000 2.546 175 V HA 0.122 4.242 4.120 0.000 0.000 0.284 175 V C -0.779 175.154 176.094 -0.269 0.000 1.050 175 V CA -0.302 61.848 62.300 -0.250 0.000 0.981 175 V CB 0.799 32.345 31.823 -0.462 0.000 0.990 175 V HN 0.303 nan 8.190 nan 0.000 0.474 176 H N 4.374 123.249 119.070 -0.324 0.000 2.690 176 H HA 0.470 5.026 4.556 0.000 0.000 0.280 176 H C -0.898 174.303 175.328 -0.211 0.000 1.138 176 H CA -0.376 55.565 56.048 -0.179 0.000 1.241 176 H CB 0.090 29.806 29.762 -0.077 0.000 1.394 176 H HN 0.577 nan 8.280 nan 0.000 0.489 177 Y N 2.380 122.582 120.300 -0.163 0.000 2.301 177 Y HA 0.395 4.945 4.550 0.000 0.000 0.325 177 Y C 0.935 176.759 175.900 -0.127 0.000 1.203 177 Y CA -0.591 57.461 58.100 -0.079 0.000 1.255 177 Y CB 0.828 39.260 38.460 -0.047 0.000 1.232 177 Y HN 0.686 nan 8.280 nan 0.000 0.501 178 A N 2.019 124.930 122.820 0.152 0.000 2.531 178 A HA -0.028 4.293 4.320 0.000 0.000 0.236 178 A C 1.354 178.959 177.584 0.034 0.000 1.062 178 A CA -0.412 51.675 52.037 0.083 0.000 0.760 178 A CB 0.308 19.349 19.000 0.067 0.000 0.995 178 A HN 0.928 nan 8.150 nan 0.000 0.501 179 Q N 1.923 121.732 119.800 0.015 0.000 2.096 179 Q HA -0.107 4.233 4.340 0.000 0.000 0.204 179 Q C -0.893 175.100 176.000 -0.011 0.000 0.982 179 Q CA 2.884 58.687 55.803 0.000 0.000 0.850 179 Q CB -1.023 27.722 28.738 0.012 0.000 0.901 179 Q HN 0.686 nan 8.270 nan 0.000 0.422 180 P HA -0.139 nan 4.420 nan 0.000 0.217 180 P C 0.916 178.189 177.300 -0.045 0.000 1.150 180 P CA 1.085 64.165 63.100 -0.033 0.000 0.832 180 P CB -0.066 31.605 31.700 -0.047 0.000 0.787 181 L N -1.498 119.697 121.223 -0.047 0.000 2.046 181 L HA -0.172 4.169 4.340 0.000 0.000 0.208 181 L C 2.494 179.306 176.870 -0.097 0.000 1.077 181 L CA 1.355 56.151 54.840 -0.074 0.000 0.747 181 L CB -0.981 41.044 42.059 -0.057 0.000 0.896 181 L HN -0.051 nan 8.230 nan 0.000 0.432 182 L N -0.466 120.719 121.223 -0.063 0.000 2.017 182 L HA -0.234 4.106 4.340 0.000 0.000 0.208 182 L C 2.405 179.246 176.870 -0.048 0.000 1.073 182 L CA 1.114 55.918 54.840 -0.060 0.000 0.745 182 L CB -0.713 41.333 42.059 -0.020 0.000 0.894 182 L HN 0.350 nan 8.230 nan 0.000 0.432 183 N N -0.241 118.438 118.700 -0.034 0.000 2.104 183 N HA -0.178 4.563 4.740 0.000 0.000 0.190 183 N C 1.801 177.294 175.510 -0.029 0.000 1.024 183 N CA 1.181 54.216 53.050 -0.025 0.000 0.853 183 N CB -0.160 38.316 38.487 -0.018 0.000 1.008 183 N HN 0.342 nan 8.380 nan 0.000 0.424 184 E N 0.714 120.890 120.200 -0.041 0.000 2.076 184 E HA 0.046 4.397 4.350 0.000 0.000 0.190 184 E C 1.942 178.512 176.600 -0.051 0.000 0.979 184 E CA 0.585 56.961 56.400 -0.040 0.000 0.807 184 E CB -0.336 29.336 29.700 -0.046 0.000 0.761 184 E HN 0.295 nan 8.360 nan 0.000 0.454 185 A N 1.897 124.669 122.820 -0.079 0.000 1.940 185 A HA -0.220 4.100 4.320 0.000 0.000 0.219 185 A C 1.764 179.316 177.584 -0.054 0.000 1.176 185 A CA 1.951 53.934 52.037 -0.089 0.000 0.631 185 A CB -0.398 18.518 19.000 -0.140 0.000 0.814 185 A HN 0.063 nan 8.150 nan 0.000 0.446 186 D N -0.323 120.053 120.400 -0.040 0.000 2.117 186 D HA -0.109 4.532 4.640 0.000 0.000 0.198 186 D C 2.553 178.845 176.300 -0.015 0.000 0.982 186 D CA 1.748 55.736 54.000 -0.021 0.000 0.828 186 D CB -0.358 40.433 40.800 -0.014 0.000 0.967 186 D HN 0.572 nan 8.370 nan 0.000 0.464 187 S N 0.380 116.073 115.700 -0.012 0.000 2.356 187 S HA -0.134 4.336 4.470 0.000 0.000 0.223 187 S C 2.231 176.827 174.600 -0.005 0.000 1.032 187 S CA 0.767 58.968 58.200 0.001 0.000 1.005 187 S CB -0.788 62.419 63.200 0.013 0.000 0.867 187 S HN 0.244 nan 8.310 nan 0.000 0.449 188 L N 1.507 122.721 121.223 -0.015 0.000 2.083 188 L HA -0.059 4.281 4.340 0.000 0.000 0.209 188 L C 3.244 180.089 176.870 -0.042 0.000 1.083 188 L CA 1.237 56.057 54.840 -0.033 0.000 0.752 188 L CB -0.888 41.151 42.059 -0.033 0.000 0.899 188 L HN 0.516 nan 8.230 nan 0.000 0.433 189 A N -0.311 122.492 122.820 -0.028 0.000 1.933 189 A HA -0.201 4.119 4.320 0.000 0.000 0.218 189 A C 2.352 179.925 177.584 -0.018 0.000 1.175 189 A CA 1.445 53.473 52.037 -0.016 0.000 0.628 189 A CB -0.334 18.664 19.000 -0.004 0.000 0.814 189 A HN 0.268 nan 8.150 nan 0.000 0.444 190 K N -0.584 119.804 120.400 -0.020 0.000 2.103 190 K HA -0.071 4.250 4.320 0.000 0.000 0.207 190 K C 1.608 178.187 176.600 -0.034 0.000 1.048 190 K CA 1.376 57.652 56.287 -0.018 0.000 0.930 190 K CB -0.261 32.233 32.500 -0.010 0.000 0.716 190 K HN 0.306 nan 8.250 nan 0.000 0.444 191 V N 1.394 121.268 119.914 -0.066 0.000 3.380 191 V HA -0.050 4.071 4.120 0.000 0.000 0.268 191 V C 1.132 177.168 176.094 -0.096 0.000 1.168 191 V CA 0.488 62.719 62.300 -0.116 0.000 1.156 191 V CB -0.291 31.373 31.823 -0.265 0.000 0.785 191 V HN 0.269 nan 8.190 nan 0.000 0.487 192 M N 1.143 120.709 119.600 -0.056 0.000 2.227 192 M HA 0.306 4.786 4.480 0.000 0.000 0.316 192 M C -2.017 174.277 176.300 -0.011 0.000 1.144 192 M CA -1.526 53.757 55.300 -0.029 0.000 1.121 192 M CB 0.191 32.791 32.600 -0.002 0.000 1.440 192 M HN -0.076 nan 8.290 nan 0.000 0.473 193 P HA -0.014 nan 4.420 nan 0.000 0.264 193 P C -0.119 177.190 177.300 0.015 0.000 1.193 193 P CA 0.317 63.425 63.100 0.013 0.000 0.763 193 P CB 0.503 32.220 31.700 0.029 0.000 0.810 194 S N 1.149 116.854 115.700 0.009 0.000 2.660 194 S HA -0.061 4.409 4.470 0.000 0.000 0.228 194 S C 1.080 175.685 174.600 0.009 0.000 0.966 194 S CA 0.462 58.667 58.200 0.008 0.000 0.940 194 S CB -0.611 62.591 63.200 0.004 0.000 0.773 194 S HN 0.550 nan 8.310 nan 0.000 0.535 195 D N 0.023 120.432 120.400 0.014 0.000 2.349 195 D HA 0.074 4.714 4.640 0.000 0.000 0.214 195 D C 0.358 176.665 176.300 0.011 0.000 1.063 195 D CA -0.107 53.901 54.000 0.012 0.000 0.847 195 D CB 0.174 40.983 40.800 0.015 0.000 0.933 195 D HN 0.390 nan 8.370 nan 0.000 0.513 196 I N 1.665 122.246 120.570 0.018 0.000 2.385 196 I HA 0.247 4.418 4.170 0.000 0.000 0.294 196 I C -2.269 173.853 176.117 0.008 0.000 0.988 196 I CA -2.320 58.989 61.300 0.014 0.000 1.265 196 I CB 1.501 39.524 38.000 0.038 0.000 1.388 196 I HN -0.334 nan 8.210 nan 0.000 0.480 197 P HA 0.071 nan 4.420 nan 0.000 0.271 197 P C 0.875 178.183 177.300 0.014 0.000 1.218 197 P CA -0.292 62.808 63.100 -0.000 0.000 0.780 197 P CB 0.892 32.584 31.700 -0.014 0.000 0.901 198 L N 1.962 123.195 121.223 0.015 0.000 2.043 198 L HA -0.267 4.073 4.340 0.000 0.000 0.212 198 L C 2.083 178.976 176.870 0.038 0.000 1.075 198 L CA 1.951 56.806 54.840 0.024 0.000 0.752 198 L CB -0.289 41.781 42.059 0.018 0.000 0.891 198 L HN 0.462 nan 8.230 nan 0.000 0.432 199 K N -0.677 119.743 120.400 0.035 0.000 2.074 199 K HA -0.249 4.071 4.320 0.000 0.000 0.209 199 K C 1.990 178.643 176.600 0.088 0.000 1.048 199 K CA 1.741 58.058 56.287 0.051 0.000 0.926 199 K CB -0.154 32.359 32.500 0.021 0.000 0.713 199 K HN 0.549 nan 8.250 nan 0.000 0.444 200 Q N -0.083 119.753 119.800 0.060 0.000 2.187 200 Q HA -0.067 4.273 4.340 0.000 0.000 0.199 200 Q C 2.074 178.182 176.000 0.181 0.000 0.957 200 Q CA 0.841 56.704 55.803 0.099 0.000 0.857 200 Q CB 0.051 28.788 28.738 -0.001 0.000 0.929 200 Q HN 0.240 nan 8.270 nan 0.000 0.453 201 R N 0.369 120.933 120.500 0.107 0.000 2.115 201 R HA -0.087 4.253 4.340 0.000 0.000 0.226 201 R C 2.280 178.622 176.300 0.070 0.000 1.100 201 R CA 1.093 57.244 56.100 0.084 0.000 0.980 201 R CB -0.043 30.285 30.300 0.047 0.000 0.875 201 R HN 0.017 nan 8.270 nan 0.000 0.445 202 R N 0.143 120.688 120.500 0.076 0.000 2.073 202 R HA -0.184 4.156 4.340 0.000 0.000 0.234 202 R C 1.752 178.086 176.300 0.057 0.000 1.134 202 R CA 1.673 57.801 56.100 0.046 0.000 0.952 202 R CB -0.921 29.412 30.300 0.056 0.000 0.850 202 R HN 0.323 nan 8.270 nan 0.000 0.433 203 W N 0.788 122.067 121.300 -0.035 0.000 2.335 203 W HA -0.150 4.510 4.660 0.000 0.000 0.311 203 W C 1.602 178.103 176.519 -0.030 0.000 1.213 203 W CA 2.006 59.333 57.345 -0.030 0.000 1.274 203 W CB -0.309 29.145 29.460 -0.010 0.000 1.148 203 W HN 0.158 nan 8.180 nan 0.000 0.498 204 L N 0.187 121.479 121.223 0.115 0.000 2.017 204 L HA -0.123 4.217 4.340 0.000 0.000 0.208 204 L C 2.784 179.574 176.870 -0.134 0.000 1.073 204 L CA 1.560 56.384 54.840 -0.027 0.000 0.745 204 L CB -1.629 40.507 42.059 0.130 0.000 0.894 204 L HN 0.203 nan 8.230 nan 0.000 0.432 205 G N 0.287 109.032 108.800 -0.091 0.000 2.491 205 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 205 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 205 G C 1.624 176.409 174.900 -0.193 0.000 1.180 205 G CA 0.980 46.010 45.100 -0.116 0.000 0.774 205 G HN 0.240 nan 8.290 nan 0.000 0.562 206 L N -0.174 120.882 121.223 -0.277 0.000 2.046 206 L HA -0.132 4.208 4.340 0.000 0.000 0.208 206 L C 3.285 179.943 176.870 -0.354 0.000 1.077 206 L CA 1.137 55.759 54.840 -0.364 0.000 0.747 206 L CB -0.359 41.399 42.059 -0.502 0.000 0.896 206 L HN 0.177 nan 8.230 nan 0.000 0.432 207 Q N -0.542 118.966 119.800 -0.486 0.000 2.050 207 Q HA -0.204 4.137 4.340 0.000 0.000 0.202 207 Q C 2.254 178.111 176.000 -0.239 0.000 0.980 207 Q CA 1.714 57.247 55.803 -0.450 0.000 0.840 207 Q CB -0.371 27.953 28.738 -0.689 0.000 0.898 207 Q HN 0.550 nan 8.270 nan 0.000 0.424 208 M N 0.168 119.650 119.600 -0.196 0.000 2.073 208 M HA -0.202 4.278 4.480 0.000 0.000 0.258 208 M C 2.283 178.521 176.300 -0.102 0.000 1.070 208 M CA 1.453 56.683 55.300 -0.117 0.000 1.103 208 M CB -0.524 32.023 32.600 -0.089 0.000 1.321 208 M HN 0.143 nan 8.290 nan 0.000 0.405 209 L N -0.507 120.646 121.223 -0.117 0.000 2.187 209 L HA -0.204 4.136 4.340 0.000 0.000 0.213 209 L C 2.347 179.172 176.870 -0.076 0.000 1.100 209 L CA 1.152 55.935 54.840 -0.094 0.000 0.765 209 L CB -0.612 41.380 42.059 -0.112 0.000 0.904 209 L HN 0.410 nan 8.230 nan 0.000 0.437 210 E N -0.246 119.900 120.200 -0.090 0.000 2.371 210 E HA -0.040 4.310 4.350 0.000 0.000 0.194 210 E C 1.231 177.807 176.600 -0.039 0.000 1.012 210 E CA 0.583 56.950 56.400 -0.053 0.000 0.860 210 E CB 0.303 29.966 29.700 -0.061 0.000 0.811 210 E HN 0.484 nan 8.360 nan 0.000 0.502 211 G N 2.040 110.808 108.800 -0.054 0.000 2.148 211 G HA2 -0.209 3.751 3.960 0.000 0.000 0.157 211 G HA3 -0.209 3.751 3.960 0.000 0.000 0.157 211 G C -0.352 174.522 174.900 -0.044 0.000 1.012 211 G CA 0.019 45.093 45.100 -0.043 0.000 0.677 211 G HN 0.339 nan 8.290 nan 0.000 0.506 212 D N 0.075 120.443 120.400 -0.053 0.000 2.317 212 D HA 0.520 5.160 4.640 0.000 0.000 0.252 212 D C 1.815 178.070 176.300 -0.075 0.000 1.174 212 D CA -0.382 53.607 54.000 -0.019 0.000 0.866 212 D CB 0.386 41.183 40.800 -0.006 0.000 1.127 212 D HN 0.164 nan 8.370 nan 0.000 0.467 213 I N 3.021 123.470 120.570 -0.201 0.000 2.353 213 I HA -0.227 3.943 4.170 0.000 0.000 0.248 213 I C 1.140 177.024 176.117 -0.388 0.000 1.119 213 I CA 0.743 61.799 61.300 -0.408 0.000 1.417 213 I CB -0.217 37.345 38.000 -0.730 0.000 1.078 213 I HN 0.584 nan 8.210 nan 0.000 0.421 214 Y N 0.470 120.804 120.300 0.057 0.000 2.373 214 Y HA -0.109 4.442 4.550 0.001 0.000 0.293 214 Y C 2.770 178.782 175.900 0.187 0.000 1.129 214 Y CA 0.738 58.901 58.100 0.105 0.000 1.226 214 Y CB -0.612 37.934 38.460 0.145 0.000 1.000 214 Y HN 0.048 nan 8.280 nan 0.000 0.549 215 S N 0.191 116.054 115.700 0.272 0.000 2.419 215 S HA -0.190 4.280 4.470 0.000 0.000 0.235 215 S C 1.899 176.622 174.600 0.203 0.000 1.019 215 S CA 1.141 59.504 58.200 0.271 0.000 0.982 215 S CB -0.261 62.977 63.200 0.063 0.000 0.789 215 S HN 0.476 nan 8.310 nan 0.000 0.490 216 R N 1.588 122.129 120.500 0.068 0.000 2.096 216 R HA 0.024 4.364 4.340 0.000 0.000 0.235 216 R C 2.624 178.914 176.300 -0.017 0.000 1.127 216 R CA 1.146 57.252 56.100 0.009 0.000 0.968 216 R CB -0.604 29.671 30.300 -0.042 0.000 0.861 216 R HN 0.408 nan 8.270 nan 0.000 0.440 217 A N 0.689 123.453 122.820 -0.094 0.000 1.927 217 A HA -0.215 4.105 4.320 0.000 0.000 0.220 217 A C 1.620 179.044 177.584 -0.266 0.000 1.185 217 A CA 1.515 53.396 52.037 -0.261 0.000 0.639 217 A CB -0.599 18.103 19.000 -0.496 0.000 0.820 217 A HN 0.427 nan 8.150 nan 0.000 0.451 218 Y N -1.463 118.870 120.300 0.055 0.000 2.503 218 Y HA 0.373 4.924 4.550 0.000 0.000 0.277 218 Y C 2.682 178.600 175.900 0.029 0.000 1.102 218 Y CA 0.228 58.355 58.100 0.046 0.000 1.261 218 Y CB -0.352 38.147 38.460 0.065 0.000 1.096 218 Y HN 0.257 nan 8.280 nan 0.000 0.546 219 A N 0.543 123.470 122.820 0.179 0.000 2.015 219 A HA 0.252 4.572 4.320 0.000 0.000 0.219 219 A C 2.242 179.841 177.584 0.024 0.000 1.163 219 A CA 1.519 53.604 52.037 0.081 0.000 0.646 219 A CB -1.259 17.771 19.000 0.050 0.000 0.806 219 A HN 0.577 nan 8.150 nan 0.000 0.448 220 G N -0.396 108.411 108.800 0.011 0.000 2.675 220 G HA2 -0.497 3.464 3.960 0.000 0.000 0.312 220 G HA3 -0.497 3.464 3.960 0.000 0.000 0.312 220 G C 1.005 175.888 174.900 -0.029 0.000 1.186 220 G CA 1.274 46.365 45.100 -0.015 0.000 0.965 220 G HN 0.660 nan 8.290 nan 0.000 0.548 221 E N 1.596 121.769 120.200 -0.046 0.000 2.110 221 E HA 0.168 4.519 4.350 0.000 0.000 0.193 221 E C 2.841 179.366 176.600 -0.124 0.000 0.988 221 E CA 2.615 58.971 56.400 -0.073 0.000 0.804 221 E CB -0.923 28.716 29.700 -0.101 0.000 0.745 221 E HN 1.253 nan 8.360 nan 0.000 0.458 222 A N 0.012 122.744 122.820 -0.147 0.000 2.024 222 A HA -0.220 4.100 4.320 0.000 0.000 0.220 222 A C 2.388 179.951 177.584 -0.035 0.000 1.164 222 A CA 1.818 53.759 52.037 -0.159 0.000 0.643 222 A CB -1.050 17.889 19.000 -0.101 0.000 0.806 222 A HN 0.332 nan 8.150 nan 0.000 0.451 223 S N -0.522 115.168 115.700 -0.018 0.000 2.392 223 S HA -0.280 4.190 4.470 0.000 0.000 0.232 223 S C 1.965 176.589 174.600 0.040 0.000 1.041 223 S CA 2.013 60.214 58.200 0.002 0.000 1.026 223 S CB -0.340 62.852 63.200 -0.013 0.000 0.845 223 S HN 0.755 nan 8.310 nan 0.000 0.465 224 Q N -1.281 118.575 119.800 0.092 0.000 2.451 224 Q HA 0.041 4.381 4.340 0.000 0.000 0.206 224 Q C 0.734 176.868 176.000 0.223 0.000 0.947 224 Q CA 0.648 56.537 55.803 0.144 0.000 0.937 224 Q CB 0.075 28.904 28.738 0.152 0.000 1.025 224 Q HN 0.623 nan 8.270 nan 0.000 0.511 225 H N -0.972 118.086 119.070 -0.021 0.000 2.549 225 H HA 0.084 4.640 4.556 0.000 0.000 0.279 225 H C 1.060 176.372 175.328 -0.026 0.000 1.018 225 H CA -0.134 55.901 56.048 -0.021 0.000 1.175 225 H CB 0.521 30.272 29.762 -0.019 0.000 1.485 225 H HN 0.093 nan 8.280 nan 0.000 0.543 226 L N 0.157 121.427 121.223 0.079 0.000 2.102 226 L HA 0.025 4.365 4.340 0.000 0.000 0.202 226 L C 1.795 178.666 176.870 0.001 0.000 1.076 226 L CA 1.676 56.532 54.840 0.025 0.000 0.761 226 L CB -0.192 41.868 42.059 0.002 0.000 0.921 226 L HN 0.081 nan 8.230 nan 0.000 0.444 227 D N -0.568 119.828 120.400 -0.007 0.000 2.144 227 D HA -0.183 4.458 4.640 0.000 0.000 0.199 227 D C 2.141 178.428 176.300 -0.022 0.000 0.984 227 D CA 1.284 55.273 54.000 -0.018 0.000 0.834 227 D CB 0.069 40.856 40.800 -0.021 0.000 0.955 227 D HN 0.465 nan 8.370 nan 0.000 0.465 228 A N 0.229 123.033 122.820 -0.026 0.000 1.933 228 A HA 0.027 4.347 4.320 0.000 0.000 0.218 228 A C 2.286 179.857 177.584 -0.022 0.000 1.175 228 A CA 1.886 53.903 52.037 -0.034 0.000 0.628 228 A CB -0.832 18.132 19.000 -0.060 0.000 0.814 228 A HN 0.314 nan 8.150 nan 0.000 0.444 229 A N -0.406 122.408 122.820 -0.010 0.000 1.897 229 A HA 0.073 4.394 4.320 0.000 0.000 0.215 229 A C 2.117 179.688 177.584 -0.023 0.000 1.181 229 A CA 1.317 53.346 52.037 -0.012 0.000 0.620 229 A CB -0.493 18.504 19.000 -0.005 0.000 0.821 229 A HN 0.447 nan 8.150 nan 0.000 0.443 230 L N -0.811 120.398 121.223 -0.023 0.000 2.156 230 L HA -0.103 4.237 4.340 0.000 0.000 0.208 230 L C 3.009 179.865 176.870 -0.024 0.000 1.095 230 L CA 0.823 55.648 54.840 -0.026 0.000 0.770 230 L CB -0.418 41.627 42.059 -0.025 0.000 0.914 230 L HN 0.418 nan 8.230 nan 0.000 0.439 231 A N 0.097 122.903 122.820 -0.023 0.000 1.930 231 A HA -0.177 4.143 4.320 0.000 0.000 0.217 231 A C 2.406 179.977 177.584 -0.022 0.000 1.175 231 A CA 1.294 53.318 52.037 -0.022 0.000 0.627 231 A CB -0.369 18.618 19.000 -0.023 0.000 0.815 231 A HN 0.299 nan 8.150 nan 0.000 0.443 232 R N -0.652 119.834 120.500 -0.023 0.000 2.066 232 R HA 0.029 4.370 4.340 0.000 0.000 0.232 232 R C 2.021 178.305 176.300 -0.027 0.000 1.131 232 R CA 1.275 57.361 56.100 -0.023 0.000 0.955 232 R CB -0.538 29.749 30.300 -0.022 0.000 0.851 232 R HN 0.483 nan 8.270 nan 0.000 0.432 233 L N 0.584 121.788 121.223 -0.032 0.000 2.189 233 L HA -0.215 4.125 4.340 0.000 0.000 0.214 233 L C 2.749 179.596 176.870 -0.038 0.000 1.097 233 L CA 1.178 55.994 54.840 -0.041 0.000 0.764 233 L CB -0.428 41.603 42.059 -0.047 0.000 0.900 233 L HN 0.234 nan 8.230 nan 0.000 0.436 234 R N 0.557 121.040 120.500 -0.028 0.000 2.127 234 R HA -0.156 4.184 4.340 0.000 0.000 0.238 234 R C 1.134 177.422 176.300 -0.019 0.000 1.134 234 R CA 1.451 57.539 56.100 -0.021 0.000 0.975 234 R CB -0.050 30.241 30.300 -0.015 0.000 0.865 234 R HN 0.466 nan 8.270 nan 0.000 0.447 235 N N 0.279 118.967 118.700 -0.021 0.000 2.276 235 N HA -0.001 4.739 4.740 0.000 0.000 0.212 235 N C -0.001 175.496 175.510 -0.021 0.000 1.127 235 N CA 0.425 53.465 53.050 -0.017 0.000 0.834 235 N CB 0.948 39.426 38.487 -0.015 0.000 1.014 235 N HN 0.447 nan 8.380 nan 0.000 0.491 236 E N -0.258 119.922 120.200 -0.032 0.000 2.489 236 E HA 0.215 4.565 4.350 0.000 0.000 0.208 236 E C 0.423 176.986 176.600 -0.062 0.000 0.814 236 E CA 0.349 56.724 56.400 -0.041 0.000 1.348 236 E CB 0.816 30.490 29.700 -0.044 0.000 1.334 236 E HN 0.224 nan 8.360 nan 0.000 0.672 237 M N -0.476 119.075 119.600 -0.081 0.000 2.569 237 M HA 0.382 4.862 4.480 0.000 0.000 0.279 237 M C -0.741 175.528 176.300 -0.050 0.000 1.253 237 M CA -0.689 54.542 55.300 -0.116 0.000 0.867 237 M CB 1.836 34.241 32.600 -0.325 0.000 1.727 237 M HN -0.117 nan 8.290 nan 0.000 0.467 238 D N -0.124 120.287 120.400 0.019 0.000 2.144 238 D HA -0.024 4.616 4.640 0.000 0.000 0.200 238 D C -0.431 175.920 176.300 0.085 0.000 0.978 238 D CA 1.333 55.374 54.000 0.068 0.000 0.833 238 D CB 0.194 41.056 40.800 0.104 0.000 0.961 238 D HN 0.756 nan 8.370 nan 0.000 0.470 239 D N -1.499 118.994 120.400 0.154 0.000 2.318 239 D HA 0.205 4.845 4.640 0.000 0.000 0.233 239 D C -2.180 174.260 176.300 0.233 0.000 1.348 239 D CA -1.528 52.572 54.000 0.165 0.000 0.983 239 D CB 1.727 42.619 40.800 0.153 0.000 1.416 239 D HN -0.259 nan 8.370 nan 0.000 0.558 240 P HA -0.145 nan 4.420 nan 0.000 0.214 240 P C 1.151 178.515 177.300 0.107 0.000 1.163 240 P CA 1.118 64.246 63.100 0.046 0.000 0.883 240 P CB 0.282 31.976 31.700 -0.009 0.000 0.788 241 A N -0.926 121.940 122.820 0.076 0.000 1.969 241 A HA -0.125 4.195 4.320 0.000 0.000 0.218 241 A C 2.200 179.838 177.584 0.090 0.000 1.169 241 A CA 1.264 53.338 52.037 0.062 0.000 0.635 241 A CB -1.621 17.397 19.000 0.030 0.000 0.810 241 A HN 0.210 nan 8.150 nan 0.000 0.445 242 L N -1.581 119.704 121.223 0.102 0.000 2.109 242 L HA -0.081 4.259 4.340 0.000 0.000 0.207 242 L C 2.313 179.216 176.870 0.056 0.000 1.086 242 L CA 1.803 56.678 54.840 0.057 0.000 0.760 242 L CB -0.381 41.684 42.059 0.011 0.000 0.910 242 L HN 0.474 nan 8.230 nan 0.000 0.437 243 H N -0.176 118.931 119.070 0.062 0.000 2.353 243 H HA -0.134 4.422 4.556 0.000 0.000 0.300 243 H C 2.207 177.623 175.328 0.146 0.000 1.090 243 H CA 2.386 58.489 56.048 0.091 0.000 1.327 243 H CB -0.157 29.657 29.762 0.085 0.000 1.383 243 H HN 0.319 nan 8.280 nan 0.000 0.508 244 I N -0.008 120.726 120.570 0.273 0.000 2.179 244 I HA -0.284 3.887 4.170 0.000 0.000 0.242 244 I C 2.608 178.886 176.117 0.267 0.000 1.088 244 I CA 1.173 62.653 61.300 0.300 0.000 1.357 244 I CB -0.574 37.521 38.000 0.158 0.000 1.051 244 I HN 0.322 nan 8.210 nan 0.000 0.409 245 A N 0.499 123.427 122.820 0.180 0.000 1.902 245 A HA -0.235 4.085 4.320 0.000 0.000 0.217 245 A C 1.914 179.610 177.584 0.185 0.000 1.181 245 A CA 2.071 54.210 52.037 0.171 0.000 0.623 245 A CB -0.600 18.464 19.000 0.107 0.000 0.818 245 A HN 0.335 nan 8.150 nan 0.000 0.443 246 D N -0.029 120.447 120.400 0.127 0.000 2.117 246 D HA -0.026 4.615 4.640 0.000 0.000 0.197 246 D C 2.220 178.614 176.300 0.155 0.000 0.987 246 D CA 1.554 55.621 54.000 0.113 0.000 0.829 246 D CB -0.335 40.465 40.800 -0.000 0.000 0.961 246 D HN 0.405 nan 8.370 nan 0.000 0.460 247 A N 0.454 123.343 122.820 0.115 0.000 1.933 247 A HA -0.162 4.158 4.320 0.000 0.000 0.218 247 A C 2.153 179.723 177.584 -0.023 0.000 1.175 247 A CA 1.235 53.284 52.037 0.020 0.000 0.628 247 A CB -0.342 18.612 19.000 -0.077 0.000 0.814 247 A HN 0.101 nan 8.150 nan 0.000 0.444 248 R N -2.140 118.399 120.500 0.064 0.000 2.066 248 R HA -0.120 4.221 4.340 0.000 0.000 0.232 248 R C 2.180 178.530 176.300 0.084 0.000 1.131 248 R CA 1.688 57.837 56.100 0.081 0.000 0.955 248 R CB -0.553 29.873 30.300 0.211 0.000 0.851 248 R HN 0.706 nan 8.270 nan 0.000 0.432 249 Y N 1.713 122.090 120.300 0.128 0.000 2.145 249 Y HA -0.309 4.241 4.550 0.000 0.000 0.286 249 Y C 2.583 178.503 175.900 0.034 0.000 1.145 249 Y CA 1.884 60.074 58.100 0.150 0.000 1.148 249 Y CB -0.222 38.345 38.460 0.177 0.000 0.981 249 Y HN 0.087 nan 8.280 nan 0.000 0.507 250 Q N -0.389 119.492 119.800 0.134 0.000 2.077 250 Q HA -0.320 4.020 4.340 0.000 0.000 0.206 250 Q C 2.557 178.483 176.000 -0.123 0.000 0.989 250 Q CA 2.345 58.160 55.803 0.019 0.000 0.853 250 Q CB -0.799 27.980 28.738 0.068 0.000 0.907 250 Q HN 0.694 nan 8.270 nan 0.000 0.418 251 C N -0.047 119.181 119.300 -0.120 0.000 2.429 251 C HA -0.119 4.341 4.460 0.000 0.000 0.277 251 C C 2.575 177.449 174.990 -0.194 0.000 1.262 251 C CA 0.766 59.702 59.018 -0.136 0.000 1.733 251 C CB -1.074 26.591 27.740 -0.125 0.000 2.010 251 C HN 0.638 nan 8.230 nan 0.000 0.483 252 I N 1.491 121.886 120.570 -0.291 0.000 2.202 252 I HA -0.108 4.062 4.170 0.000 0.000 0.242 252 I C 2.932 178.855 176.117 -0.322 0.000 1.091 252 I CA 1.606 62.690 61.300 -0.359 0.000 1.368 252 I CB -0.577 37.062 38.000 -0.602 0.000 1.058 252 I HN 0.414 nan 8.210 nan 0.000 0.410 253 A N 0.755 123.318 122.820 -0.428 0.000 1.902 253 A HA -0.189 4.131 4.320 0.000 0.000 0.217 253 A C 2.551 180.027 177.584 -0.180 0.000 1.181 253 A CA 1.882 53.719 52.037 -0.332 0.000 0.623 253 A CB -0.934 17.800 19.000 -0.443 0.000 0.818 253 A HN 0.432 nan 8.150 nan 0.000 0.443 254 A N -0.116 122.611 122.820 -0.156 0.000 1.917 254 A HA -0.153 4.167 4.320 0.000 0.000 0.219 254 A C 2.141 179.673 177.584 -0.087 0.000 1.182 254 A CA 1.728 53.708 52.037 -0.096 0.000 0.633 254 A CB -0.615 18.336 19.000 -0.082 0.000 0.819 254 A HN 0.521 nan 8.150 nan 0.000 0.448 255 I N -0.913 119.593 120.570 -0.105 0.000 2.202 255 I HA -0.286 3.884 4.170 0.000 0.000 0.242 255 I C 2.505 178.577 176.117 -0.075 0.000 1.091 255 I CA 1.122 62.370 61.300 -0.086 0.000 1.368 255 I CB -0.396 37.546 38.000 -0.097 0.000 1.058 255 I HN 0.383 nan 8.210 nan 0.000 0.410 256 C N 0.608 119.853 119.300 -0.092 0.000 2.425 256 C HA -0.169 4.291 4.460 0.000 0.000 0.277 256 C C 2.398 177.359 174.990 -0.048 0.000 1.280 256 C CA 0.720 59.698 59.018 -0.067 0.000 1.744 256 C CB -1.060 26.636 27.740 -0.074 0.000 1.989 256 C HN 0.516 nan 8.230 nan 0.000 0.491 257 D N 0.405 120.773 120.400 -0.053 0.000 2.178 257 D HA -0.096 4.544 4.640 0.000 0.000 0.201 257 D C 2.123 178.406 176.300 -0.028 0.000 0.980 257 D CA 1.020 54.999 54.000 -0.035 0.000 0.842 257 D CB -0.235 40.544 40.800 -0.035 0.000 0.948 257 D HN 0.304 nan 8.370 nan 0.000 0.472 258 V N 0.382 120.276 119.914 -0.033 0.000 2.535 258 V HA -0.099 4.022 4.120 0.000 0.000 0.246 258 V C 2.318 178.399 176.094 -0.022 0.000 1.045 258 V CA 1.293 63.577 62.300 -0.026 0.000 1.058 258 V CB 0.240 32.046 31.823 -0.029 0.000 0.689 258 V HN 0.191 nan 8.190 nan 0.000 0.461 259 V N -3.968 115.931 119.914 -0.024 0.000 3.590 259 V HA 0.370 4.490 4.120 0.000 0.000 0.265 259 V C 0.666 176.751 176.094 -0.015 0.000 1.239 259 V CA 0.527 62.815 62.300 -0.019 0.000 1.117 259 V CB 0.659 32.469 31.823 -0.022 0.000 0.818 259 V HN 0.289 nan 8.190 nan 0.000 0.451 260 S N -0.088 115.603 115.700 -0.015 0.000 2.667 260 S HA 0.541 5.011 4.470 0.000 0.000 0.292 260 S C -0.202 174.394 174.600 -0.007 0.000 1.126 260 S CA -0.698 57.496 58.200 -0.010 0.000 0.881 260 S CB 1.489 64.683 63.200 -0.010 0.000 1.132 260 S HN 0.585 nan 8.310 nan 0.000 0.492 261 N N 0.000 118.699 118.700 -0.002 0.000 1.763 261 N HA 0.000 4.740 4.740 0.000 0.000 0.220 261 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 261 N CB 0.000 38.489 38.487 0.003 0.000 1.341 261 N HN 0.000 nan 8.380 nan 0.000 0.667