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 2jfv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIRLTDNRPI GFIDSGVGGL TVVKEALKQL PNENILFVGD TARCPYGPRP DATA SEQUENCE AEQVIQYTWE MTDYLVEQGI KMLVIACNTA TAVALEEIKA ALSIPVIGVI DATA SEQUENCE LPGTRAAVKK TQNKQVGIIG TIGTVKSQAY EKALKEKVPE LTVTSLACPK DATA SEQUENCE FVSVVESNEY HSSVAKKIVA ETLAPLTTKK IDTLILGCTH YPLLRPIIQN DATA SEQUENCE VMGENVQLID SGAETVGEVS MLLDYFNLSN SPQNGRTLCQ FYTTGSAKLF DATA SEQUENCE EEIAEDWLGI GHLNVEHIEL G 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 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 I N 3.052 123.611 120.570 -0.018 0.000 2.406 2 I HA 0.234 4.405 4.170 0.001 0.000 0.293 2 I C 0.459 176.567 176.117 -0.014 0.000 1.101 2 I CA 0.175 61.467 61.300 -0.014 0.000 1.334 2 I CB -0.119 37.874 38.000 -0.012 0.000 1.421 2 I HN 0.553 nan 8.210 nan 0.000 0.513 3 R N 6.872 127.368 120.500 -0.008 0.000 2.297 3 R HA 0.541 4.881 4.340 0.001 0.000 0.308 3 R C -0.499 175.802 176.300 0.002 0.000 1.029 3 R CA -0.771 55.327 56.100 -0.004 0.000 0.929 3 R CB 1.582 31.882 30.300 -0.001 0.000 1.046 3 R HN 0.499 nan 8.270 nan 0.000 0.461 4 L N 2.270 123.496 121.223 0.006 0.000 2.282 4 L HA 0.338 4.678 4.340 0.001 0.000 0.288 4 L C 0.365 177.244 176.870 0.015 0.000 1.033 4 L CA -0.520 54.325 54.840 0.010 0.000 0.807 4 L CB 1.812 43.878 42.059 0.011 0.000 1.209 4 L HN 0.421 nan 8.230 nan 0.000 0.423 5 T N 1.602 116.164 114.554 0.013 0.000 2.729 5 T HA 0.137 4.488 4.350 0.001 0.000 0.296 5 T C -0.422 174.288 174.700 0.016 0.000 0.928 5 T CA -0.103 62.007 62.100 0.016 0.000 1.045 5 T CB 0.480 69.356 68.868 0.013 0.000 0.902 5 T HN 0.369 nan 8.240 nan 0.000 0.500 6 D N 3.031 123.443 120.400 0.020 0.000 2.469 6 D HA 0.147 4.787 4.640 0.001 0.000 0.251 6 D C 0.520 176.833 176.300 0.021 0.000 1.173 6 D CA -0.653 53.358 54.000 0.019 0.000 0.882 6 D CB 0.746 41.559 40.800 0.022 0.000 1.129 6 D HN 0.480 nan 8.370 nan 0.000 0.549 7 N N 3.072 121.783 118.700 0.017 0.000 2.314 7 N HA -0.009 4.732 4.740 0.001 0.000 0.200 7 N C 0.208 175.729 175.510 0.019 0.000 1.135 7 N CA -0.229 52.833 53.050 0.019 0.000 0.835 7 N CB 0.090 38.587 38.487 0.017 0.000 0.989 7 N HN 0.229 nan 8.380 nan 0.000 0.478 8 R N 1.449 121.958 120.500 0.015 0.000 2.734 8 R HA 0.177 4.517 4.340 0.001 0.000 0.266 8 R C -2.045 174.268 176.300 0.021 0.000 1.044 8 R CA -1.025 55.082 56.100 0.012 0.000 1.128 8 R CB 0.198 30.500 30.300 0.003 0.000 1.010 8 R HN 0.258 nan 8.270 nan 0.000 0.461 9 P HA 0.117 nan 4.420 nan 0.000 0.276 9 P C -0.471 176.857 177.300 0.046 0.000 1.252 9 P CA -0.066 63.062 63.100 0.048 0.000 0.802 9 P CB 0.744 32.477 31.700 0.056 0.000 1.035 10 I N 0.469 121.090 120.570 0.085 0.000 2.353 10 I HA 0.378 4.548 4.170 0.001 0.000 0.293 10 I C 1.153 177.305 176.117 0.059 0.000 0.992 10 I CA -0.336 60.979 61.300 0.025 0.000 1.268 10 I CB 1.324 39.357 38.000 0.055 0.000 1.387 10 I HN 0.352 nan 8.210 nan 0.000 0.478 11 G N 5.385 114.124 108.800 -0.103 0.000 2.389 11 G HA2 0.682 4.643 3.960 0.001 0.000 0.328 11 G HA3 0.682 4.643 3.960 0.001 0.000 0.328 11 G C -1.236 173.521 174.900 -0.239 0.000 1.133 11 G CA -0.221 44.873 45.100 -0.011 0.000 0.891 11 G HN 0.342 nan 8.290 nan 0.000 0.485 12 F N 0.889 120.859 119.950 0.034 0.000 2.547 12 F HA 0.530 5.058 4.527 0.001 0.000 0.316 12 F C 0.339 176.015 175.800 -0.208 0.000 1.121 12 F CA -0.986 57.032 58.000 0.029 0.000 0.911 12 F CB 2.127 41.285 39.000 0.264 0.000 1.179 12 F HN 0.519 nan 8.300 nan 0.000 0.443 13 I N -0.391 120.135 120.570 -0.073 0.000 2.689 13 I HA 0.903 5.074 4.170 0.001 0.000 0.299 13 I C -1.671 174.336 176.117 -0.182 0.000 1.059 13 I CA -0.629 60.528 61.300 -0.240 0.000 1.055 13 I CB 2.445 40.374 38.000 -0.118 0.000 1.243 13 I HN 0.448 nan 8.210 nan 0.000 0.425 14 D N 1.869 122.121 120.400 -0.247 0.000 2.654 14 D HA 0.273 4.914 4.640 0.001 0.000 0.231 14 D C 0.388 176.590 176.300 -0.163 0.000 1.239 14 D CA -0.036 53.905 54.000 -0.098 0.000 0.790 14 D CB 2.436 43.301 40.800 0.107 0.000 1.480 14 D HN 0.655 nan 8.370 nan 0.000 0.442 15 S N 0.594 116.103 115.700 -0.319 0.000 2.406 15 S HA 0.256 4.727 4.470 0.001 0.000 0.228 15 S C 1.175 175.669 174.600 -0.176 0.000 1.020 15 S CA 0.997 58.836 58.200 -0.602 0.000 0.965 15 S CB 0.029 62.505 63.200 -1.206 0.000 0.798 15 S HN 0.502 nan 8.310 nan 0.000 0.488 16 G N 0.581 109.379 108.800 -0.004 0.000 3.264 16 G HA2 0.487 4.448 3.960 0.001 0.000 0.168 16 G HA3 0.487 4.448 3.960 0.001 0.000 0.168 16 G C 0.574 175.630 174.900 0.260 0.000 1.145 16 G CA 0.034 45.217 45.100 0.139 0.000 0.855 16 G HN 0.705 nan 8.290 nan 0.000 0.629 17 V N -1.639 118.368 119.914 0.155 0.000 3.644 17 V HA 0.340 4.460 4.120 0.001 0.000 0.267 17 V C 2.298 178.331 176.094 -0.100 0.000 1.277 17 V CA 1.401 63.660 62.300 -0.067 0.000 1.096 17 V CB -0.050 31.478 31.823 -0.492 0.000 0.828 17 V HN 0.777 nan 8.190 nan 0.000 0.446 18 G N 1.820 110.569 108.800 -0.085 0.000 2.469 18 G HA2 -0.185 3.775 3.960 0.001 0.000 0.219 18 G HA3 -0.185 3.775 3.960 0.001 0.000 0.219 18 G C 1.513 176.457 174.900 0.073 0.000 1.150 18 G CA 0.962 45.908 45.100 -0.256 0.000 0.763 18 G HN 0.769 nan 8.290 nan 0.000 0.561 19 G N 0.589 109.523 108.800 0.223 0.000 2.527 19 G HA2 -0.113 3.848 3.960 0.001 0.000 0.219 19 G HA3 -0.113 3.848 3.960 0.001 0.000 0.219 19 G C 1.663 176.675 174.900 0.187 0.000 1.117 19 G CA 0.506 45.815 45.100 0.348 0.000 0.759 19 G HN 0.462 nan 8.290 nan 0.000 0.556 20 L N 1.066 122.257 121.223 -0.053 0.000 2.191 20 L HA -0.101 4.240 4.340 0.001 0.000 0.212 20 L C 3.268 180.117 176.870 -0.035 0.000 1.103 20 L CA 1.621 56.316 54.840 -0.241 0.000 0.769 20 L CB -0.589 41.252 42.059 -0.363 0.000 0.908 20 L HN 0.430 nan 8.230 nan 0.000 0.438 21 T N -4.124 110.461 114.554 0.052 0.000 2.951 21 T HA -0.063 4.288 4.350 0.001 0.000 0.268 21 T C 1.720 176.416 174.700 -0.007 0.000 1.073 21 T CA 0.837 62.931 62.100 -0.010 0.000 1.134 21 T CB -0.391 68.427 68.868 -0.082 0.000 0.884 21 T HN 0.103 nan 8.240 nan 0.000 0.479 22 V N 1.195 121.130 119.914 0.034 0.000 2.453 22 V HA -0.066 4.055 4.120 0.001 0.000 0.247 22 V C 2.896 178.949 176.094 -0.068 0.000 1.048 22 V CA 1.028 63.371 62.300 0.072 0.000 1.049 22 V CB -0.607 31.351 31.823 0.224 0.000 0.672 22 V HN 0.376 nan 8.190 nan 0.000 0.457 23 V N 0.059 119.842 119.914 -0.218 0.000 2.427 23 V HA -0.274 3.846 4.120 0.001 0.000 0.248 23 V C 2.442 178.423 176.094 -0.188 0.000 1.051 23 V CA 2.253 64.301 62.300 -0.420 0.000 1.048 23 V CB -0.641 30.975 31.823 -0.344 0.000 0.666 23 V HN 0.544 nan 8.190 nan 0.000 0.456 24 K N -0.226 120.117 120.400 -0.095 0.000 2.063 24 K HA -0.226 4.095 4.320 0.001 0.000 0.208 24 K C 2.203 178.782 176.600 -0.033 0.000 1.048 24 K CA 1.610 57.869 56.287 -0.048 0.000 0.928 24 K CB -0.076 32.403 32.500 -0.036 0.000 0.713 24 K HN 0.364 nan 8.250 nan 0.000 0.442 25 E N 0.022 120.208 120.200 -0.023 0.000 2.106 25 E HA -0.131 4.219 4.350 0.001 0.000 0.192 25 E C 1.875 178.489 176.600 0.023 0.000 0.984 25 E CA 1.040 57.445 56.400 0.009 0.000 0.806 25 E CB -0.101 29.619 29.700 0.032 0.000 0.750 25 E HN 0.421 nan 8.360 nan 0.000 0.458 26 A N 1.082 123.907 122.820 0.008 0.000 1.930 26 A HA -0.117 4.204 4.320 0.001 0.000 0.217 26 A C 2.352 179.951 177.584 0.023 0.000 1.175 26 A CA 0.891 52.958 52.037 0.050 0.000 0.627 26 A CB -0.641 18.381 19.000 0.036 0.000 0.815 26 A HN 0.181 nan 8.150 nan 0.000 0.443 27 L N -0.658 120.554 121.223 -0.018 0.000 2.083 27 L HA -0.199 4.142 4.340 0.001 0.000 0.209 27 L C 2.640 179.518 176.870 0.013 0.000 1.083 27 L CA 1.949 56.786 54.840 -0.005 0.000 0.752 27 L CB -0.374 41.678 42.059 -0.011 0.000 0.899 27 L HN 0.487 nan 8.230 nan 0.000 0.433 28 K N 0.003 120.411 120.400 0.013 0.000 2.044 28 K HA -0.129 4.192 4.320 0.001 0.000 0.204 28 K C 2.072 178.688 176.600 0.027 0.000 1.049 28 K CA 1.033 57.331 56.287 0.018 0.000 0.945 28 K CB 0.076 32.584 32.500 0.013 0.000 0.724 28 K HN 0.323 nan 8.250 nan 0.000 0.440 29 Q N -0.057 119.765 119.800 0.036 0.000 2.245 29 Q HA 0.036 4.376 4.340 0.001 0.000 0.201 29 Q C 0.361 176.392 176.000 0.051 0.000 0.955 29 Q CA 0.644 56.474 55.803 0.044 0.000 0.870 29 Q CB 0.384 29.155 28.738 0.054 0.000 0.945 29 Q HN 0.262 nan 8.270 nan 0.000 0.461 30 L N 2.046 123.303 121.223 0.058 0.000 2.679 30 L HA 0.237 4.577 4.340 0.001 0.000 0.238 30 L C -1.756 175.145 176.870 0.051 0.000 1.330 30 L CA -1.215 53.663 54.840 0.063 0.000 0.935 30 L CB 0.823 42.938 42.059 0.092 0.000 1.243 30 L HN -0.054 nan 8.230 nan 0.000 0.484 31 P HA -0.155 nan 4.420 nan 0.000 0.220 31 P C 0.416 177.735 177.300 0.031 0.000 1.144 31 P CA 1.279 64.398 63.100 0.031 0.000 0.800 31 P CB 0.309 32.024 31.700 0.026 0.000 0.772 32 N N -0.578 118.144 118.700 0.035 0.000 2.230 32 N HA 0.058 4.799 4.740 0.001 0.000 0.202 32 N C 0.238 175.771 175.510 0.039 0.000 1.119 32 N CA 0.286 53.355 53.050 0.033 0.000 0.851 32 N CB 0.390 38.895 38.487 0.031 0.000 0.990 32 N HN 0.252 nan 8.380 nan 0.000 0.497 33 E N 1.204 121.433 120.200 0.049 0.000 2.216 33 E HA 0.241 4.592 4.350 0.001 0.000 0.279 33 E C -0.142 176.492 176.600 0.057 0.000 0.997 33 E CA -0.454 55.983 56.400 0.061 0.000 0.817 33 E CB 1.206 30.959 29.700 0.088 0.000 1.096 33 E HN 0.047 nan 8.360 nan 0.000 0.393 34 N N 2.119 120.850 118.700 0.052 0.000 2.525 34 N HA 0.272 5.012 4.740 0.001 0.000 0.271 34 N C -0.172 175.378 175.510 0.068 0.000 1.194 34 N CA -0.066 53.007 53.050 0.039 0.000 0.964 34 N CB 0.931 39.435 38.487 0.029 0.000 1.126 34 N HN 0.329 nan 8.380 nan 0.000 0.452 35 I N 2.005 122.591 120.570 0.027 0.000 2.582 35 I HA 0.424 4.594 4.170 0.001 0.000 0.292 35 I C -0.358 175.745 176.117 -0.023 0.000 1.066 35 I CA -0.392 60.939 61.300 0.051 0.000 1.053 35 I CB 1.647 39.602 38.000 -0.076 0.000 1.241 35 I HN 0.216 nan 8.210 nan 0.000 0.421 36 L N 5.639 126.930 121.223 0.114 0.000 2.410 36 L HA 0.551 4.892 4.340 0.001 0.000 0.270 36 L C -1.284 175.740 176.870 0.258 0.000 0.983 36 L CA -0.628 54.278 54.840 0.109 0.000 0.822 36 L CB 2.711 44.904 42.059 0.223 0.000 1.285 36 L HN 0.446 nan 8.230 nan 0.000 0.409 37 F N 3.189 123.138 119.950 -0.001 0.000 2.565 37 F HA 0.736 5.263 4.527 0.001 0.000 0.313 37 F C -1.289 174.657 175.800 0.243 0.000 1.091 37 F CA -0.592 57.496 58.000 0.147 0.000 0.915 37 F CB 1.892 40.946 39.000 0.090 0.000 1.208 37 F HN 0.042 nan 8.300 nan 0.000 0.453 38 V N 4.184 123.832 119.914 -0.445 0.000 2.531 38 V HA 0.721 4.841 4.120 0.001 0.000 0.301 38 V C -0.169 175.595 176.094 -0.550 0.000 1.034 38 V CA -0.627 61.526 62.300 -0.244 0.000 0.865 38 V CB 1.641 33.397 31.823 -0.112 0.000 0.995 38 V HN 0.996 nan 8.190 nan 0.000 0.424 39 G N 1.365 110.098 108.800 -0.111 0.000 2.502 39 G HA2 0.442 4.403 3.960 0.001 0.000 0.311 39 G HA3 0.442 4.403 3.960 0.001 0.000 0.311 39 G C -0.559 174.361 174.900 0.033 0.000 1.270 39 G CA -0.283 44.888 45.100 0.119 0.000 0.948 39 G HN 0.652 nan 8.290 nan 0.000 0.487 40 D N 2.616 123.009 120.400 -0.012 0.000 2.994 40 D HA 0.045 4.686 4.640 0.001 0.000 0.240 40 D C 2.179 178.500 176.300 0.035 0.000 1.195 40 D CA 0.132 54.131 54.000 -0.002 0.000 0.957 40 D CB 0.117 40.954 40.800 0.062 0.000 1.105 40 D HN 0.363 nan 8.370 nan 0.000 0.477 41 T N -2.514 112.086 114.554 0.076 0.000 2.897 41 T HA -0.158 4.192 4.350 0.001 0.000 0.271 41 T C 1.853 176.601 174.700 0.080 0.000 1.084 41 T CA 0.881 63.043 62.100 0.103 0.000 1.123 41 T CB -0.113 68.852 68.868 0.163 0.000 0.865 41 T HN 0.171 nan 8.240 nan 0.000 0.496 42 A N 1.503 124.356 122.820 0.054 0.000 2.168 42 A HA 0.154 4.474 4.320 0.001 0.000 0.215 42 A C 2.260 179.863 177.584 0.031 0.000 1.152 42 A CA 0.545 52.605 52.037 0.040 0.000 0.716 42 A CB -0.277 18.733 19.000 0.018 0.000 0.794 42 A HN 0.567 nan 8.150 nan 0.000 0.465 43 R N -2.062 118.472 120.500 0.057 0.000 2.549 43 R HA 0.159 4.500 4.340 0.001 0.000 0.344 43 R C -0.140 176.311 176.300 0.251 0.000 0.979 43 R CA -0.202 55.964 56.100 0.110 0.000 1.140 43 R CB 0.072 30.353 30.300 -0.031 0.000 1.377 43 R HN 0.415 nan 8.270 nan 0.000 0.541 44 C N 3.480 122.876 119.300 0.160 0.000 2.644 44 C HA 0.370 4.831 4.460 0.001 0.000 0.417 44 C C -1.617 173.458 174.990 0.142 0.000 1.304 44 C CA -1.265 57.826 59.018 0.121 0.000 2.035 44 C CB 0.148 27.924 27.740 0.060 0.000 2.673 44 C HN 0.310 nan 8.230 nan 0.000 0.602 45 P HA 0.274 nan 4.420 nan 0.000 0.285 45 P C -0.477 177.023 177.300 0.333 0.000 1.269 45 P CA -0.253 62.945 63.100 0.163 0.000 0.844 45 P CB 0.764 32.534 31.700 0.117 0.000 1.094 46 Y N -0.035 120.327 120.300 0.104 0.000 2.476 46 Y HA 0.085 4.636 4.550 0.001 0.000 0.283 46 Y C 2.643 178.577 175.900 0.057 0.000 1.109 46 Y CA 0.829 58.989 58.100 0.099 0.000 1.246 46 Y CB -1.521 36.995 38.460 0.092 0.000 1.068 46 Y HN 0.497 nan 8.280 nan 0.000 0.552 47 G N 1.712 110.642 108.800 0.217 0.000 2.649 47 G HA2 -0.286 3.675 3.960 0.001 0.000 0.220 47 G HA3 -0.286 3.675 3.960 0.001 0.000 0.220 47 G C -0.358 174.593 174.900 0.085 0.000 1.189 47 G CA 1.173 46.347 45.100 0.123 0.000 0.777 47 G HN 0.310 nan 8.290 nan 0.000 0.602 48 P HA 0.066 nan 4.420 nan 0.000 0.226 48 P C 0.724 178.048 177.300 0.040 0.000 1.153 48 P CA 0.327 63.462 63.100 0.057 0.000 0.777 48 P CB 0.167 31.904 31.700 0.063 0.000 0.794 49 R N 1.063 121.589 120.500 0.042 0.000 2.582 49 R HA 0.250 4.591 4.340 0.001 0.000 0.271 49 R C -1.988 174.286 176.300 -0.044 0.000 1.078 49 R CA -1.675 54.420 56.100 -0.009 0.000 1.127 49 R CB -0.630 29.642 30.300 -0.046 0.000 1.038 49 R HN 0.108 nan 8.270 nan 0.000 0.500 50 P HA -0.019 nan 4.420 nan 0.000 0.271 50 P C -0.022 177.216 177.300 -0.102 0.000 1.218 50 P CA 0.036 63.096 63.100 -0.066 0.000 0.780 50 P CB 0.981 32.644 31.700 -0.061 0.000 0.901 51 A N 3.085 125.860 122.820 -0.076 0.000 1.903 51 A HA -0.278 4.042 4.320 0.001 0.000 0.219 51 A C 1.998 179.513 177.584 -0.116 0.000 1.191 51 A CA 2.176 54.164 52.037 -0.082 0.000 0.638 51 A CB -1.271 17.699 19.000 -0.050 0.000 0.823 51 A HN 0.565 nan 8.150 nan 0.000 0.451 52 E N -0.599 119.538 120.200 -0.105 0.000 2.097 52 E HA -0.253 4.097 4.350 0.001 0.000 0.196 52 E C 2.118 178.595 176.600 -0.205 0.000 1.000 52 E CA 1.752 58.085 56.400 -0.112 0.000 0.804 52 E CB -0.348 29.300 29.700 -0.087 0.000 0.740 52 E HN 0.831 nan 8.360 nan 0.000 0.454 53 Q N -0.009 119.608 119.800 -0.305 0.000 2.049 53 Q HA -0.094 4.246 4.340 0.001 0.000 0.198 53 Q C 2.124 177.607 176.000 -0.863 0.000 0.971 53 Q CA 1.201 56.633 55.803 -0.618 0.000 0.833 53 Q CB 0.135 28.544 28.738 -0.548 0.000 0.896 53 Q HN 0.176 nan 8.270 nan 0.000 0.434 54 V N 1.014 120.595 119.914 -0.555 0.000 2.287 54 V HA -0.305 3.816 4.120 0.001 0.000 0.248 54 V C 2.195 178.089 176.094 -0.333 0.000 1.053 54 V CA 1.789 63.781 62.300 -0.513 0.000 1.027 54 V CB -0.499 31.191 31.823 -0.222 0.000 0.646 54 V HN 0.410 nan 8.190 nan 0.000 0.447 55 I N -0.425 120.027 120.570 -0.196 0.000 2.286 55 I HA -0.287 3.884 4.170 0.001 0.000 0.248 55 I C 2.649 178.799 176.117 0.054 0.000 1.115 55 I CA 1.736 63.001 61.300 -0.057 0.000 1.392 55 I CB -0.412 37.598 38.000 0.017 0.000 1.065 55 I HN 0.403 nan 8.210 nan 0.000 0.418 56 Q N 0.779 120.552 119.800 -0.045 0.000 2.050 56 Q HA -0.220 4.121 4.340 0.001 0.000 0.202 56 Q C 2.339 178.465 176.000 0.209 0.000 0.980 56 Q CA 1.889 57.735 55.803 0.071 0.000 0.840 56 Q CB -0.228 28.479 28.738 -0.050 0.000 0.898 56 Q HN 0.583 nan 8.270 nan 0.000 0.424 57 Y N -0.229 120.029 120.300 -0.070 0.000 2.242 57 Y HA -0.166 4.385 4.550 0.001 0.000 0.291 57 Y C 2.588 178.516 175.900 0.047 0.000 1.137 57 Y CA 0.870 58.928 58.100 -0.070 0.000 1.181 57 Y CB -0.044 38.218 38.460 -0.330 0.000 0.989 57 Y HN 0.220 nan 8.280 nan 0.000 0.527 58 T N -0.796 113.862 114.554 0.173 0.000 2.821 58 T HA -0.217 4.133 4.350 0.001 0.000 0.267 58 T C 1.313 176.059 174.700 0.078 0.000 1.046 58 T CA 1.233 63.412 62.100 0.132 0.000 1.139 58 T CB -0.540 68.337 68.868 0.015 0.000 0.871 58 T HN 0.470 nan 8.240 nan 0.000 0.454 59 W N 1.720 123.050 121.300 0.051 0.000 2.388 59 W HA -0.043 4.617 4.660 0.001 0.000 0.294 59 W C 2.416 178.960 176.519 0.041 0.000 1.212 59 W CA 0.489 57.852 57.345 0.030 0.000 1.271 59 W CB 0.020 29.486 29.460 0.010 0.000 1.126 59 W HN 0.362 nan 8.180 nan 0.000 0.535 60 E N -0.339 120.052 120.200 0.318 0.000 2.072 60 E HA -0.250 4.101 4.350 0.001 0.000 0.191 60 E C 2.109 178.806 176.600 0.162 0.000 0.985 60 E CA 1.415 57.937 56.400 0.204 0.000 0.801 60 E CB -0.413 29.373 29.700 0.144 0.000 0.750 60 E HN 0.368 nan 8.360 nan 0.000 0.452 61 M N 0.270 119.952 119.600 0.135 0.000 2.132 61 M HA -0.119 4.362 4.480 0.001 0.000 0.263 61 M C 2.376 178.739 176.300 0.105 0.000 1.065 61 M CA 1.245 56.594 55.300 0.081 0.000 1.122 61 M CB -0.323 32.302 32.600 0.042 0.000 1.365 61 M HN 0.077 nan 8.290 nan 0.000 0.411 62 T N 0.412 115.025 114.554 0.099 0.000 2.674 62 T HA -0.157 4.194 4.350 0.001 0.000 0.265 62 T C 1.324 176.110 174.700 0.142 0.000 1.039 62 T CA 1.591 63.735 62.100 0.073 0.000 1.150 62 T CB -0.432 68.429 68.868 -0.012 0.000 0.864 62 T HN 0.311 nan 8.240 nan 0.000 0.427 63 D N -0.029 120.511 120.400 0.233 0.000 2.133 63 D HA -0.100 4.541 4.640 0.001 0.000 0.195 63 D C 1.718 178.066 176.300 0.080 0.000 0.997 63 D CA 1.019 55.120 54.000 0.169 0.000 0.840 63 D CB -0.469 40.427 40.800 0.160 0.000 0.947 63 D HN 0.423 nan 8.370 nan 0.000 0.452 64 Y N 1.190 121.478 120.300 -0.020 0.000 2.128 64 Y HA -0.167 4.383 4.550 0.001 0.000 0.284 64 Y C 2.270 178.100 175.900 -0.118 0.000 1.154 64 Y CA 1.421 59.462 58.100 -0.099 0.000 1.149 64 Y CB -0.340 38.026 38.460 -0.156 0.000 0.976 64 Y HN -0.062 nan 8.280 nan 0.000 0.505 65 L N -1.447 119.771 121.223 -0.008 0.000 2.109 65 L HA -0.181 4.159 4.340 0.001 0.000 0.207 65 L C 2.313 179.134 176.870 -0.083 0.000 1.086 65 L CA 0.846 55.654 54.840 -0.053 0.000 0.760 65 L CB -0.671 41.413 42.059 0.042 0.000 0.910 65 L HN 0.125 nan 8.230 nan 0.000 0.437 66 V N 0.150 120.036 119.914 -0.048 0.000 2.343 66 V HA -0.272 3.849 4.120 0.001 0.000 0.247 66 V C 2.256 178.301 176.094 -0.081 0.000 1.051 66 V CA 1.772 64.047 62.300 -0.041 0.000 1.036 66 V CB -0.434 31.393 31.823 0.008 0.000 0.654 66 V HN 0.485 nan 8.190 nan 0.000 0.451 67 E N -0.579 119.543 120.200 -0.131 0.000 2.268 67 E HA -0.177 4.173 4.350 0.001 0.000 0.195 67 E C 2.052 178.528 176.600 -0.206 0.000 0.995 67 E CA 0.532 56.834 56.400 -0.164 0.000 0.836 67 E CB -0.058 29.525 29.700 -0.196 0.000 0.763 67 E HN 0.522 nan 8.360 nan 0.000 0.491 68 Q N -0.588 119.059 119.800 -0.255 0.000 2.451 68 Q HA 0.044 4.385 4.340 0.001 0.000 0.206 68 Q C 1.117 177.064 176.000 -0.088 0.000 0.947 68 Q CA 0.797 56.476 55.803 -0.208 0.000 0.937 68 Q CB 1.089 29.686 28.738 -0.235 0.000 1.025 68 Q HN 0.417 nan 8.270 nan 0.000 0.511 69 G N 1.603 110.358 108.800 -0.075 0.000 2.134 69 G HA2 -0.224 3.737 3.960 0.001 0.000 0.209 69 G HA3 -0.224 3.737 3.960 0.001 0.000 0.209 69 G C 0.285 175.170 174.900 -0.025 0.000 0.993 69 G CA 0.174 45.249 45.100 -0.042 0.000 0.669 69 G HN 0.425 nan 8.290 nan 0.000 0.519 70 I N -1.467 119.087 120.570 -0.027 0.000 2.836 70 I HA 0.530 4.701 4.170 0.001 0.000 0.285 70 I C 1.309 177.404 176.117 -0.036 0.000 1.174 70 I CA 0.163 61.450 61.300 -0.022 0.000 1.405 70 I CB 0.770 38.755 38.000 -0.025 0.000 1.385 70 I HN 0.191 nan 8.210 nan 0.000 0.594 71 K N 4.630 125.007 120.400 -0.039 0.000 2.360 71 K HA 0.386 4.707 4.320 0.001 0.000 0.196 71 K C 0.136 176.684 176.600 -0.087 0.000 1.049 71 K CA -0.117 56.139 56.287 -0.051 0.000 1.049 71 K CB 0.675 33.159 32.500 -0.027 0.000 0.881 71 K HN 0.829 nan 8.250 nan 0.000 0.542 72 M N 1.174 120.713 119.600 -0.101 0.000 2.471 72 M HA 0.346 4.826 4.480 0.001 0.000 0.284 72 M C -2.364 173.828 176.300 -0.180 0.000 1.203 72 M CA -1.114 54.099 55.300 -0.145 0.000 0.915 72 M CB 2.282 34.808 32.600 -0.124 0.000 1.734 72 M HN 0.102 nan 8.290 nan 0.000 0.485 73 L N 4.135 125.237 121.223 -0.202 0.000 2.362 73 L HA 0.790 5.131 4.340 0.001 0.000 0.275 73 L C -1.813 174.895 176.870 -0.269 0.000 0.998 73 L CA -0.448 54.254 54.840 -0.230 0.000 0.820 73 L CB 2.193 44.149 42.059 -0.171 0.000 1.270 73 L HN 0.529 nan 8.230 nan 0.000 0.415 74 V N 6.531 126.221 119.914 -0.374 0.000 2.409 74 V HA 0.438 4.559 4.120 0.001 0.000 0.291 74 V C 0.086 176.097 176.094 -0.140 0.000 1.020 74 V CA -0.421 61.698 62.300 -0.302 0.000 0.848 74 V CB 1.509 33.017 31.823 -0.526 0.000 0.990 74 V HN 0.588 nan 8.190 nan 0.000 0.430 75 I N 4.332 124.855 120.570 -0.079 0.000 2.281 75 I HA 0.315 4.486 4.170 0.001 0.000 0.293 75 I C 1.234 177.368 176.117 0.028 0.000 1.085 75 I CA -0.127 61.151 61.300 -0.037 0.000 1.257 75 I CB 1.420 39.381 38.000 -0.064 0.000 1.430 75 I HN 0.724 nan 8.210 nan 0.000 0.489 76 A N 5.107 127.981 122.820 0.091 0.000 2.278 76 A HA 0.036 4.357 4.320 0.001 0.000 0.212 76 A C 0.750 178.400 177.584 0.109 0.000 1.213 76 A CA -0.067 52.060 52.037 0.150 0.000 0.840 76 A CB -0.261 18.909 19.000 0.284 0.000 0.866 76 A HN 0.713 nan 8.150 nan 0.000 0.489 77 C N 0.186 119.522 119.300 0.060 0.000 2.319 77 C HA 0.451 4.911 4.460 0.001 0.000 0.335 77 C C 1.386 176.400 174.990 0.039 0.000 1.274 77 C CA -0.826 58.218 59.018 0.043 0.000 1.806 77 C CB -0.071 27.669 27.740 -0.000 0.000 2.329 77 C HN 0.586 nan 8.230 nan 0.000 0.524 78 N N 2.227 120.954 118.700 0.044 0.000 2.142 78 N HA -0.081 4.660 4.740 0.001 0.000 0.186 78 N C 1.721 177.246 175.510 0.025 0.000 1.023 78 N CA 1.877 54.944 53.050 0.028 0.000 0.852 78 N CB -0.334 38.178 38.487 0.043 0.000 0.998 78 N HN 0.808 nan 8.380 nan 0.000 0.424 79 T N 0.973 115.560 114.554 0.056 0.000 2.746 79 T HA -0.033 4.318 4.350 0.001 0.000 0.267 79 T C 1.945 176.691 174.700 0.078 0.000 1.039 79 T CA 1.346 63.492 62.100 0.076 0.000 1.142 79 T CB -0.304 68.646 68.868 0.137 0.000 0.866 79 T HN 0.324 nan 8.240 nan 0.000 0.444 80 A N 1.174 124.058 122.820 0.107 0.000 1.930 80 A HA -0.091 4.230 4.320 0.001 0.000 0.217 80 A C 2.550 180.133 177.584 -0.001 0.000 1.175 80 A CA 1.908 53.994 52.037 0.082 0.000 0.627 80 A CB -1.171 17.897 19.000 0.113 0.000 0.815 80 A HN 0.450 nan 8.150 nan 0.000 0.443 81 T N 0.247 114.796 114.554 -0.009 0.000 2.708 81 T HA -0.033 4.318 4.350 0.001 0.000 0.266 81 T C 2.209 176.879 174.700 -0.051 0.000 1.037 81 T CA 1.684 63.760 62.100 -0.041 0.000 1.146 81 T CB -0.397 68.446 68.868 -0.043 0.000 0.865 81 T HN 0.579 nan 8.240 nan 0.000 0.435 82 A N 0.408 123.203 122.820 -0.041 0.000 1.968 82 A HA 0.055 4.376 4.320 0.001 0.000 0.217 82 A C 2.433 179.995 177.584 -0.036 0.000 1.169 82 A CA 1.113 53.123 52.037 -0.045 0.000 0.638 82 A CB -0.441 18.535 19.000 -0.039 0.000 0.812 82 A HN 0.385 nan 8.150 nan 0.000 0.446 83 V N -1.811 118.087 119.914 -0.027 0.000 2.672 83 V HA 0.178 4.298 4.120 0.001 0.000 0.242 83 V C 2.421 178.486 176.094 -0.048 0.000 1.059 83 V CA 1.436 63.718 62.300 -0.031 0.000 1.081 83 V CB -0.104 31.706 31.823 -0.021 0.000 0.752 83 V HN 0.518 nan 8.190 nan 0.000 0.472 84 A N -0.764 122.016 122.820 -0.068 0.000 2.324 84 A HA 0.239 4.559 4.320 0.001 0.000 0.220 84 A C 1.734 179.218 177.584 -0.168 0.000 1.209 84 A CA 0.240 52.205 52.037 -0.121 0.000 0.918 84 A CB -0.015 18.887 19.000 -0.162 0.000 0.959 84 A HN 0.337 nan 8.150 nan 0.000 0.507 85 L N 0.536 121.682 121.223 -0.130 0.000 2.013 85 L HA -0.187 4.153 4.340 0.001 0.000 0.212 85 L C 2.064 178.860 176.870 -0.124 0.000 1.073 85 L CA 2.869 57.627 54.840 -0.137 0.000 0.753 85 L CB -0.555 41.445 42.059 -0.098 0.000 0.890 85 L HN 0.387 nan 8.230 nan 0.000 0.432 86 E N -0.045 120.105 120.200 -0.084 0.000 2.058 86 E HA -0.284 4.067 4.350 0.001 0.000 0.194 86 E C 2.214 178.788 176.600 -0.043 0.000 0.997 86 E CA 1.776 58.143 56.400 -0.055 0.000 0.801 86 E CB -0.265 29.414 29.700 -0.035 0.000 0.746 86 E HN 0.695 nan 8.360 nan 0.000 0.450 87 E N -0.308 119.867 120.200 -0.041 0.000 2.051 87 E HA -0.170 4.181 4.350 0.001 0.000 0.192 87 E C 2.165 178.775 176.600 0.017 0.000 0.991 87 E CA 1.309 57.725 56.400 0.027 0.000 0.799 87 E CB -0.180 29.571 29.700 0.084 0.000 0.748 87 E HN 0.315 nan 8.360 nan 0.000 0.449 88 I N 0.885 121.320 120.570 -0.226 0.000 2.252 88 I HA -0.247 3.923 4.170 0.001 0.000 0.245 88 I C 2.722 178.731 176.117 -0.180 0.000 1.102 88 I CA 1.086 62.111 61.300 -0.458 0.000 1.385 88 I CB -0.269 37.247 38.000 -0.807 0.000 1.064 88 I HN 0.105 nan 8.210 nan 0.000 0.414 89 K N 1.406 121.724 120.400 -0.137 0.000 2.057 89 K HA -0.179 4.141 4.320 0.001 0.000 0.207 89 K C 2.193 178.778 176.600 -0.024 0.000 1.049 89 K CA 1.486 57.723 56.287 -0.083 0.000 0.931 89 K CB -0.079 32.376 32.500 -0.075 0.000 0.714 89 K HN 0.288 nan 8.250 nan 0.000 0.440 90 A N 0.786 123.608 122.820 0.005 0.000 1.930 90 A HA -0.047 4.274 4.320 0.001 0.000 0.217 90 A C 2.248 179.872 177.584 0.066 0.000 1.175 90 A CA 1.717 53.774 52.037 0.034 0.000 0.627 90 A CB -0.598 18.426 19.000 0.040 0.000 0.815 90 A HN 0.470 nan 8.150 nan 0.000 0.443 91 A N -0.501 122.395 122.820 0.127 0.000 1.898 91 A HA 0.319 4.639 4.320 0.001 0.000 0.214 91 A C 1.192 178.866 177.584 0.151 0.000 1.183 91 A CA 0.311 52.457 52.037 0.182 0.000 0.622 91 A CB -0.386 18.842 19.000 0.381 0.000 0.824 91 A HN 0.430 nan 8.150 nan 0.000 0.444 92 L N -0.466 120.838 121.223 0.135 0.000 2.466 92 L HA 0.206 4.547 4.340 0.001 0.000 0.257 92 L C 1.161 178.037 176.870 0.011 0.000 1.189 92 L CA -0.368 54.518 54.840 0.077 0.000 0.813 92 L CB 1.002 43.083 42.059 0.037 0.000 1.118 92 L HN 0.117 nan 8.230 nan 0.000 0.471 93 S N 0.650 116.344 115.700 -0.011 0.000 2.540 93 S HA 0.260 4.731 4.470 0.001 0.000 0.218 93 S C 0.280 174.821 174.600 -0.099 0.000 0.977 93 S CA -0.374 57.804 58.200 -0.037 0.000 0.918 93 S CB -0.192 62.995 63.200 -0.021 0.000 0.806 93 S HN 0.468 nan 8.310 nan 0.000 0.496 94 I N -0.728 119.771 120.570 -0.119 0.000 2.676 94 I HA 0.617 4.788 4.170 0.001 0.000 0.309 94 I C -3.118 172.838 176.117 -0.268 0.000 0.990 94 I CA -3.024 58.159 61.300 -0.196 0.000 1.168 94 I CB 0.860 38.776 38.000 -0.140 0.000 1.343 94 I HN -0.262 nan 8.210 nan 0.000 0.482 95 P HA 0.234 nan 4.420 nan 0.000 0.271 95 P C -1.042 176.129 177.300 -0.216 0.000 1.216 95 P CA -0.135 62.728 63.100 -0.396 0.000 0.776 95 P CB 1.012 32.398 31.700 -0.523 0.000 0.881 96 V N 4.539 124.359 119.914 -0.156 0.000 2.577 96 V HA 0.458 4.578 4.120 0.001 0.000 0.303 96 V C 0.005 176.039 176.094 -0.101 0.000 1.042 96 V CA -0.401 61.816 62.300 -0.138 0.000 0.872 96 V CB 1.616 33.354 31.823 -0.143 0.000 0.998 96 V HN 0.365 nan 8.190 nan 0.000 0.423 97 I N 2.983 123.492 120.570 -0.102 0.000 2.569 97 I HA 0.812 4.982 4.170 0.001 0.000 0.296 97 I C 0.674 176.754 176.117 -0.062 0.000 1.028 97 I CA -0.405 60.855 61.300 -0.067 0.000 1.082 97 I CB 2.256 40.226 38.000 -0.050 0.000 1.264 97 I HN 0.710 nan 8.210 nan 0.000 0.429 98 G N 2.216 110.990 108.800 -0.043 0.000 2.667 98 G HA2 0.525 4.486 3.960 0.001 0.000 0.310 98 G HA3 0.525 4.486 3.960 0.001 0.000 0.310 98 G C 0.633 175.529 174.900 -0.007 0.000 1.259 98 G CA -0.401 44.678 45.100 -0.033 0.000 1.019 98 G HN 0.543 nan 8.290 nan 0.000 0.496 99 V N -1.872 118.046 119.914 0.005 0.000 3.307 99 V HA 0.199 4.320 4.120 0.001 0.000 0.253 99 V C 2.326 178.439 176.094 0.031 0.000 1.149 99 V CA 0.526 62.850 62.300 0.040 0.000 1.112 99 V CB -0.776 31.094 31.823 0.079 0.000 0.777 99 V HN 0.634 nan 8.190 nan 0.000 0.464 100 I N 0.458 120.986 120.570 -0.070 0.000 2.113 100 I HA -0.197 3.973 4.170 0.001 0.000 0.238 100 I C 2.654 178.698 176.117 -0.121 0.000 1.070 100 I CA 2.033 63.190 61.300 -0.238 0.000 1.332 100 I CB -0.380 37.346 38.000 -0.455 0.000 1.044 100 I HN 0.242 nan 8.210 nan 0.000 0.402 101 L N 0.319 121.490 121.223 -0.085 0.000 2.042 101 L HA -0.154 4.187 4.340 0.001 0.000 0.210 101 L C -0.193 176.688 176.870 0.018 0.000 1.076 101 L CA 1.716 56.536 54.840 -0.034 0.000 0.749 101 L CB -1.918 40.119 42.059 -0.037 0.000 0.893 101 L HN 0.180 nan 8.230 nan 0.000 0.432 102 P HA -0.148 nan 4.420 nan 0.000 0.215 102 P C 1.551 178.895 177.300 0.074 0.000 1.153 102 P CA 1.758 64.885 63.100 0.045 0.000 0.853 102 P CB -0.158 31.570 31.700 0.047 0.000 0.788 103 G N -1.355 107.516 108.800 0.118 0.000 2.408 103 G HA2 -0.205 3.756 3.960 0.001 0.000 0.217 103 G HA3 -0.205 3.756 3.960 0.001 0.000 0.217 103 G C 1.458 176.454 174.900 0.160 0.000 1.150 103 G CA 1.273 46.466 45.100 0.155 0.000 0.776 103 G HN 0.175 nan 8.290 nan 0.000 0.542 104 T N 0.166 114.834 114.554 0.190 0.000 2.746 104 T HA -0.091 4.260 4.350 0.001 0.000 0.267 104 T C 2.312 177.062 174.700 0.084 0.000 1.039 104 T CA 1.236 63.431 62.100 0.158 0.000 1.142 104 T CB -0.109 68.828 68.868 0.116 0.000 0.866 104 T HN 0.295 nan 8.240 nan 0.000 0.444 105 R N 0.877 121.413 120.500 0.060 0.000 2.083 105 R HA -0.067 4.274 4.340 0.001 0.000 0.237 105 R C 2.592 178.915 176.300 0.038 0.000 1.137 105 R CA 1.505 57.628 56.100 0.038 0.000 0.951 105 R CB -0.450 29.866 30.300 0.027 0.000 0.851 105 R HN 0.377 nan 8.270 nan 0.000 0.434 106 A N 0.584 123.431 122.820 0.045 0.000 1.933 106 A HA -0.078 4.242 4.320 0.001 0.000 0.218 106 A C 2.329 179.933 177.584 0.034 0.000 1.175 106 A CA 1.597 53.656 52.037 0.037 0.000 0.628 106 A CB -0.680 18.344 19.000 0.040 0.000 0.814 106 A HN 0.547 nan 8.150 nan 0.000 0.444 107 A N -0.517 122.328 122.820 0.042 0.000 1.877 107 A HA -0.016 4.305 4.320 0.001 0.000 0.216 107 A C 2.214 179.815 177.584 0.028 0.000 1.186 107 A CA 1.768 53.825 52.037 0.033 0.000 0.620 107 A CB -1.005 18.018 19.000 0.039 0.000 0.822 107 A HN 0.395 nan 8.150 nan 0.000 0.443 108 V N 0.348 120.282 119.914 0.033 0.000 2.392 108 V HA -0.289 3.832 4.120 0.001 0.000 0.249 108 V C 2.569 178.674 176.094 0.019 0.000 1.059 108 V CA 2.481 64.797 62.300 0.026 0.000 1.051 108 V CB -0.629 31.210 31.823 0.026 0.000 0.658 108 V HN 0.715 nan 8.190 nan 0.000 0.455 109 K N -0.328 120.084 120.400 0.020 0.000 2.062 109 K HA -0.154 4.166 4.320 0.001 0.000 0.205 109 K C 2.276 178.884 176.600 0.014 0.000 1.051 109 K CA 1.049 57.345 56.287 0.016 0.000 0.941 109 K CB -0.031 32.478 32.500 0.016 0.000 0.719 109 K HN 0.217 nan 8.250 nan 0.000 0.440 110 K N 0.591 121.000 120.400 0.015 0.000 2.103 110 K HA -0.041 4.279 4.320 0.001 0.000 0.204 110 K C 0.953 177.559 176.600 0.011 0.000 1.052 110 K CA 0.617 56.911 56.287 0.013 0.000 0.945 110 K CB -0.438 32.070 32.500 0.013 0.000 0.722 110 K HN 0.168 nan 8.250 nan 0.000 0.443 111 T N 1.219 115.780 114.554 0.012 0.000 2.930 111 T HA -0.003 4.348 4.350 0.001 0.000 0.306 111 T C 0.954 175.659 174.700 0.009 0.000 1.045 111 T CA 0.098 62.204 62.100 0.010 0.000 1.134 111 T CB 0.761 69.636 68.868 0.011 0.000 0.961 111 T HN 0.063 nan 8.240 nan 0.000 0.545 112 Q N 2.742 122.546 119.800 0.007 0.000 2.548 112 Q HA 0.077 4.418 4.340 0.001 0.000 0.230 112 Q C 1.785 177.788 176.000 0.006 0.000 0.899 112 Q CA 0.637 56.444 55.803 0.006 0.000 0.936 112 Q CB -0.302 28.439 28.738 0.005 0.000 1.114 112 Q HN 0.887 nan 8.270 nan 0.000 0.606 113 N N 0.910 119.613 118.700 0.006 0.000 2.336 113 N HA -0.005 4.736 4.740 0.001 0.000 0.189 113 N C -0.195 175.319 175.510 0.006 0.000 1.113 113 N CA 0.195 53.249 53.050 0.005 0.000 0.858 113 N CB 0.121 38.610 38.487 0.004 0.000 0.970 113 N HN 0.084 nan 8.380 nan 0.000 0.471 114 K N -1.511 118.893 120.400 0.007 0.000 3.341 114 K HA -0.161 4.160 4.320 0.001 0.000 0.305 114 K C -0.889 175.716 176.600 0.008 0.000 1.270 114 K CA 0.794 57.086 56.287 0.009 0.000 0.897 114 K CB -1.423 31.082 32.500 0.008 0.000 1.264 114 K HN 0.346 nan 8.250 nan 0.000 0.468 115 Q N 1.120 120.924 119.800 0.007 0.000 2.465 115 Q HA 0.327 4.667 4.340 0.001 0.000 0.237 115 Q C -0.244 175.759 176.000 0.005 0.000 1.051 115 Q CA -0.118 55.689 55.803 0.006 0.000 0.874 115 Q CB 1.354 30.095 28.738 0.005 0.000 1.207 115 Q HN 0.064 nan 8.270 nan 0.000 0.508 116 V N 1.018 120.936 119.914 0.006 0.000 2.513 116 V HA 0.831 4.952 4.120 0.001 0.000 0.299 116 V C 0.542 176.635 176.094 -0.002 0.000 1.035 116 V CA -0.761 61.541 62.300 0.004 0.000 0.889 116 V CB 1.923 33.752 31.823 0.010 0.000 0.988 116 V HN 0.746 nan 8.190 nan 0.000 0.440 117 G N 3.433 112.226 108.800 -0.011 0.000 2.511 117 G HA2 0.788 4.749 3.960 0.001 0.000 0.318 117 G HA3 0.788 4.749 3.960 0.001 0.000 0.318 117 G C -1.407 173.464 174.900 -0.049 0.000 1.210 117 G CA -0.535 44.554 45.100 -0.019 0.000 0.969 117 G HN 0.564 nan 8.290 nan 0.000 0.484 118 I N 0.939 121.472 120.570 -0.062 0.000 2.644 118 I HA 0.510 4.681 4.170 0.001 0.000 0.291 118 I C -1.167 174.903 176.117 -0.078 0.000 1.180 118 I CA -1.086 60.134 61.300 -0.134 0.000 1.040 118 I CB 1.772 39.630 38.000 -0.236 0.000 1.255 118 I HN 0.630 nan 8.210 nan 0.000 0.422 119 I N 4.822 125.367 120.570 -0.042 0.000 2.603 119 I HA 1.035 5.205 4.170 0.001 0.000 0.300 119 I C -0.023 176.158 176.117 0.107 0.000 1.017 119 I CA -0.489 60.842 61.300 0.052 0.000 1.098 119 I CB 2.098 40.170 38.000 0.119 0.000 1.279 119 I HN 0.653 nan 8.210 nan 0.000 0.437 120 G N 2.231 111.102 108.800 0.119 0.000 2.427 120 G HA2 0.449 4.409 3.960 0.001 0.000 0.306 120 G HA3 0.449 4.409 3.960 0.001 0.000 0.306 120 G C -0.765 174.162 174.900 0.046 0.000 1.280 120 G CA -0.150 44.955 45.100 0.010 0.000 0.837 120 G HN 0.886 nan 8.290 nan 0.000 0.482 121 T N -1.315 113.238 114.554 -0.001 0.000 2.813 121 T HA 0.330 4.680 4.350 0.001 0.000 0.297 121 T C 1.660 176.364 174.700 0.007 0.000 1.036 121 T CA 0.208 62.315 62.100 0.013 0.000 1.044 121 T CB 1.222 70.093 68.868 0.006 0.000 0.993 121 T HN 0.790 nan 8.240 nan 0.000 0.535 122 I N 1.225 121.795 120.570 0.000 0.000 2.361 122 I HA -0.013 4.158 4.170 0.001 0.000 0.251 122 I C 2.342 178.468 176.117 0.015 0.000 1.133 122 I CA 1.809 63.109 61.300 0.001 0.000 1.413 122 I CB -0.812 37.187 38.000 -0.002 0.000 1.073 122 I HN 0.936 nan 8.210 nan 0.000 0.424 123 G N -0.533 108.280 108.800 0.021 0.000 2.421 123 G HA2 -0.234 3.727 3.960 0.001 0.000 0.216 123 G HA3 -0.234 3.727 3.960 0.001 0.000 0.216 123 G C 1.531 176.452 174.900 0.035 0.000 1.171 123 G CA 1.257 46.374 45.100 0.029 0.000 0.775 123 G HN 0.342 nan 8.290 nan 0.000 0.543 124 T N 0.757 115.336 114.554 0.042 0.000 2.708 124 T HA -0.099 4.252 4.350 0.001 0.000 0.266 124 T C 2.567 177.315 174.700 0.080 0.000 1.037 124 T CA 1.240 63.381 62.100 0.068 0.000 1.146 124 T CB -0.260 68.662 68.868 0.089 0.000 0.865 124 T HN 0.046 nan 8.240 nan 0.000 0.435 125 V N 1.576 121.524 119.914 0.057 0.000 2.295 125 V HA -0.138 3.982 4.120 0.001 0.000 0.246 125 V C 2.584 178.702 176.094 0.040 0.000 1.049 125 V CA 1.422 63.752 62.300 0.049 0.000 1.024 125 V CB -0.393 31.442 31.823 0.020 0.000 0.648 125 V HN 0.325 nan 8.190 nan 0.000 0.447 126 K N 0.819 121.236 120.400 0.029 0.000 2.211 126 K HA -0.089 4.232 4.320 0.001 0.000 0.203 126 K C 2.398 179.012 176.600 0.023 0.000 1.050 126 K CA 1.586 57.886 56.287 0.022 0.000 0.945 126 K CB -0.662 31.848 32.500 0.017 0.000 0.732 126 K HN 0.687 nan 8.250 nan 0.000 0.451 127 S N 0.466 116.183 115.700 0.028 0.000 2.447 127 S HA -0.139 4.332 4.470 0.001 0.000 0.233 127 S C 0.829 175.441 174.600 0.019 0.000 1.006 127 S CA 0.630 58.841 58.200 0.019 0.000 0.957 127 S CB -0.148 63.062 63.200 0.016 0.000 0.773 127 S HN 0.353 nan 8.310 nan 0.000 0.507 128 Q N -0.887 118.935 119.800 0.037 0.000 2.406 128 Q HA -0.293 4.048 4.340 0.001 0.000 0.236 128 Q C 1.399 177.420 176.000 0.035 0.000 0.799 128 Q CA 0.556 56.385 55.803 0.043 0.000 1.286 128 Q CB -2.373 26.381 28.738 0.026 0.000 1.615 128 Q HN 0.774 nan 8.270 nan 0.000 0.621 129 A N 0.092 122.919 122.820 0.012 0.000 1.903 129 A HA -0.234 4.087 4.320 0.001 0.000 0.219 129 A C 1.405 178.936 177.584 -0.087 0.000 1.191 129 A CA 1.985 53.981 52.037 -0.068 0.000 0.638 129 A CB -0.688 18.226 19.000 -0.143 0.000 0.823 129 A HN 0.536 nan 8.150 nan 0.000 0.451 130 Y N -0.751 119.549 120.300 -0.001 0.000 2.200 130 Y HA -0.139 4.412 4.550 0.001 0.000 0.290 130 Y C 2.558 178.460 175.900 0.002 0.000 1.137 130 Y CA 1.658 59.758 58.100 0.001 0.000 1.163 130 Y CB -0.149 38.312 38.460 0.002 0.000 0.988 130 Y HN 0.512 nan 8.280 nan 0.000 0.518 131 E N 0.721 121.017 120.200 0.160 0.000 2.058 131 E HA -0.247 4.104 4.350 0.001 0.000 0.194 131 E C 1.898 178.532 176.600 0.057 0.000 0.997 131 E CA 1.468 57.923 56.400 0.091 0.000 0.801 131 E CB -0.006 29.731 29.700 0.063 0.000 0.746 131 E HN 0.416 nan 8.360 nan 0.000 0.450 132 K N 0.046 120.468 120.400 0.037 0.000 2.026 132 K HA -0.126 4.194 4.320 0.001 0.000 0.208 132 K C 2.193 178.798 176.600 0.008 0.000 1.048 132 K CA 1.161 57.456 56.287 0.014 0.000 0.929 132 K CB -0.170 32.328 32.500 -0.002 0.000 0.713 132 K HN 0.135 nan 8.250 nan 0.000 0.439 133 A N 1.334 124.153 122.820 -0.001 0.000 1.933 133 A HA -0.119 4.202 4.320 0.001 0.000 0.218 133 A C 2.130 179.729 177.584 0.024 0.000 1.175 133 A CA 1.205 53.238 52.037 -0.008 0.000 0.628 133 A CB -0.576 18.395 19.000 -0.048 0.000 0.814 133 A HN 0.145 nan 8.150 nan 0.000 0.444 134 L N -0.652 120.604 121.223 0.054 0.000 2.027 134 L HA -0.168 4.172 4.340 0.001 0.000 0.206 134 L C 2.490 179.381 176.870 0.035 0.000 1.074 134 L CA 1.314 56.189 54.840 0.058 0.000 0.745 134 L CB -0.358 41.747 42.059 0.076 0.000 0.898 134 L HN 0.214 nan 8.230 nan 0.000 0.433 135 K N 0.294 120.712 120.400 0.030 0.000 2.148 135 K HA -0.149 4.172 4.320 0.001 0.000 0.204 135 K C 1.825 178.433 176.600 0.013 0.000 1.050 135 K CA 1.132 57.431 56.287 0.020 0.000 0.942 135 K CB -0.247 32.264 32.500 0.018 0.000 0.724 135 K HN 0.456 nan 8.250 nan 0.000 0.446 136 E N 0.627 120.833 120.200 0.011 0.000 2.268 136 E HA -0.125 4.226 4.350 0.001 0.000 0.195 136 E C 1.670 178.273 176.600 0.005 0.000 0.995 136 E CA 0.894 57.297 56.400 0.005 0.000 0.836 136 E CB 0.128 29.827 29.700 -0.001 0.000 0.763 136 E HN 0.302 nan 8.360 nan 0.000 0.491 137 K N -0.067 120.339 120.400 0.010 0.000 2.214 137 K HA 0.103 4.424 4.320 0.001 0.000 0.201 137 K C 0.170 176.776 176.600 0.010 0.000 1.049 137 K CA 0.500 56.792 56.287 0.010 0.000 0.978 137 K CB 1.091 33.599 32.500 0.014 0.000 0.842 137 K HN -0.157 nan 8.250 nan 0.000 0.474 138 V N 2.715 122.637 119.914 0.014 0.000 2.501 138 V HA 0.137 4.258 4.120 0.001 0.000 0.277 138 V C -2.366 173.735 176.094 0.013 0.000 1.004 138 V CA -1.167 61.140 62.300 0.013 0.000 0.862 138 V CB 1.582 33.414 31.823 0.014 0.000 1.035 138 V HN -0.023 nan 8.190 nan 0.000 0.448 139 P HA -0.098 nan 4.420 nan 0.000 0.219 139 P C 1.094 178.400 177.300 0.010 0.000 1.146 139 P CA 1.011 64.117 63.100 0.010 0.000 0.808 139 P CB 0.429 32.133 31.700 0.007 0.000 0.779 140 E N -0.956 119.250 120.200 0.009 0.000 2.418 140 E HA 0.004 4.354 4.350 0.001 0.000 0.197 140 E C 0.522 177.127 176.600 0.010 0.000 1.026 140 E CA 0.117 56.522 56.400 0.009 0.000 0.862 140 E CB -0.673 29.031 29.700 0.007 0.000 0.799 140 E HN 0.276 nan 8.360 nan 0.000 0.518 141 L N 1.029 122.259 121.223 0.012 0.000 2.485 141 L HA 0.057 4.398 4.340 0.001 0.000 0.275 141 L C 0.207 177.085 176.870 0.013 0.000 1.207 141 L CA 0.308 55.156 54.840 0.014 0.000 0.855 141 L CB 0.452 42.522 42.059 0.018 0.000 1.114 141 L HN -0.085 nan 8.230 nan 0.000 0.485 142 T N 2.963 117.524 114.554 0.012 0.000 2.781 142 T HA 0.371 4.721 4.350 0.001 0.000 0.305 142 T C -0.116 174.591 174.700 0.012 0.000 1.001 142 T CA -0.370 61.736 62.100 0.011 0.000 0.950 142 T CB 0.826 69.699 68.868 0.008 0.000 0.955 142 T HN 0.204 nan 8.240 nan 0.000 0.471 143 V N 4.332 124.254 119.914 0.015 0.000 2.394 143 V HA 0.431 4.552 4.120 0.001 0.000 0.282 143 V C 0.459 176.561 176.094 0.012 0.000 1.031 143 V CA -0.670 61.640 62.300 0.016 0.000 0.881 143 V CB 1.649 33.488 31.823 0.027 0.000 0.982 143 V HN 0.822 nan 8.190 nan 0.000 0.451 144 T N 3.696 118.254 114.554 0.007 0.000 2.772 144 T HA 0.408 4.758 4.350 0.001 0.000 0.288 144 T C -0.046 174.653 174.700 -0.001 0.000 0.994 144 T CA -0.292 61.810 62.100 0.003 0.000 0.951 144 T CB 1.098 69.966 68.868 -0.001 0.000 0.933 144 T HN 0.629 nan 8.240 nan 0.000 0.447 145 S N 3.069 118.770 115.700 0.002 0.000 2.454 145 S HA 0.688 5.159 4.470 0.001 0.000 0.306 145 S C -0.922 173.672 174.600 -0.010 0.000 1.100 145 S CA -0.733 57.466 58.200 -0.001 0.000 1.087 145 S CB 1.071 64.282 63.200 0.018 0.000 1.019 145 S HN 0.559 nan 8.310 nan 0.000 0.480 146 L N 3.248 124.458 121.223 -0.022 0.000 2.439 146 L HA 0.767 5.108 4.340 0.001 0.000 0.270 146 L C -0.292 176.540 176.870 -0.063 0.000 0.972 146 L CA -0.419 54.397 54.840 -0.040 0.000 0.836 146 L CB 1.195 43.227 42.059 -0.046 0.000 1.255 146 L HN 0.716 nan 8.230 nan 0.000 0.404 147 A N 3.772 126.551 122.820 -0.068 0.000 2.388 147 A HA 0.506 4.827 4.320 0.001 0.000 0.257 147 A C -0.152 177.314 177.584 -0.196 0.000 1.095 147 A CA -0.223 51.761 52.037 -0.088 0.000 0.791 147 A CB 0.082 19.049 19.000 -0.056 0.000 1.029 147 A HN 0.864 nan 8.150 nan 0.000 0.489 148 C N 4.588 123.705 119.300 -0.305 0.000 3.169 148 C HA 0.323 4.784 4.460 0.001 0.000 0.232 148 C C -1.296 173.435 174.990 -0.431 0.000 1.316 148 C CA -0.670 57.927 59.018 -0.702 0.000 1.545 148 C CB -0.349 26.340 27.740 -1.752 0.000 1.785 148 C HN 0.799 nan 8.230 nan 0.000 0.454 149 P HA -0.218 nan 4.420 nan 0.000 0.220 149 P C 1.237 178.541 177.300 0.007 0.000 1.155 149 P CA 1.790 64.854 63.100 -0.059 0.000 0.880 149 P CB 0.153 31.830 31.700 -0.038 0.000 0.790 150 K N -2.570 117.861 120.400 0.052 0.000 2.367 150 K HA 0.138 4.458 4.320 0.001 0.000 0.194 150 K C 1.866 178.620 176.600 0.256 0.000 1.027 150 K CA 0.047 56.416 56.287 0.137 0.000 1.075 150 K CB -0.219 32.358 32.500 0.128 0.000 0.845 150 K HN 0.200 nan 8.250 nan 0.000 0.529 151 F N 0.657 120.581 119.950 -0.044 0.000 2.095 151 F HA -0.304 4.223 4.527 0.001 0.000 0.298 151 F C 2.269 178.076 175.800 0.011 0.000 1.104 151 F CA 0.557 58.503 58.000 -0.090 0.000 1.232 151 F CB -0.278 38.511 39.000 -0.352 0.000 0.987 151 F HN -0.199 nan 8.300 nan 0.000 0.475 152 V N 0.340 120.397 119.914 0.239 0.000 2.287 152 V HA -0.349 3.771 4.120 0.001 0.000 0.248 152 V C 2.441 178.582 176.094 0.078 0.000 1.053 152 V CA 2.256 64.564 62.300 0.013 0.000 1.027 152 V CB -0.979 30.715 31.823 -0.214 0.000 0.646 152 V HN 0.484 nan 8.190 nan 0.000 0.447 153 S N -0.319 115.435 115.700 0.090 0.000 2.382 153 S HA -0.174 4.296 4.470 0.001 0.000 0.228 153 S C 1.935 176.604 174.600 0.116 0.000 1.027 153 S CA 1.694 59.953 58.200 0.098 0.000 0.991 153 S CB -0.655 62.591 63.200 0.076 0.000 0.823 153 S HN 0.322 nan 8.310 nan 0.000 0.469 154 V N 1.648 121.625 119.914 0.105 0.000 2.343 154 V HA -0.118 4.002 4.120 0.001 0.000 0.247 154 V C 2.679 178.856 176.094 0.138 0.000 1.051 154 V CA 1.677 64.024 62.300 0.080 0.000 1.036 154 V CB -0.728 31.104 31.823 0.014 0.000 0.654 154 V HN 0.483 nan 8.190 nan 0.000 0.451 155 V N -0.211 119.812 119.914 0.181 0.000 2.379 155 V HA -0.192 3.929 4.120 0.001 0.000 0.245 155 V C 2.314 178.698 176.094 0.483 0.000 1.044 155 V CA 1.754 64.206 62.300 0.254 0.000 1.036 155 V CB -0.665 31.213 31.823 0.093 0.000 0.664 155 V HN 0.596 nan 8.190 nan 0.000 0.453 156 E N 0.333 120.820 120.200 0.478 0.000 2.338 156 E HA -0.120 4.230 4.350 0.001 0.000 0.197 156 E C 2.000 178.755 176.600 0.259 0.000 1.007 156 E CA 1.220 57.885 56.400 0.442 0.000 0.849 156 E CB -0.107 29.785 29.700 0.321 0.000 0.774 156 E HN 0.489 nan 8.360 nan 0.000 0.506 157 S N 0.795 116.621 115.700 0.210 0.000 2.575 157 S HA 0.020 4.491 4.470 0.001 0.000 0.215 157 S C 0.130 174.795 174.600 0.110 0.000 0.966 157 S CA -0.204 58.068 58.200 0.120 0.000 0.911 157 S CB 0.141 63.387 63.200 0.078 0.000 0.780 157 S HN 0.238 nan 8.310 nan 0.000 0.514 158 N N 2.094 120.926 118.700 0.221 0.000 2.740 158 N HA -0.127 4.614 4.740 0.001 0.000 0.248 158 N C -0.451 174.962 175.510 -0.163 0.000 1.062 158 N CA 0.587 53.731 53.050 0.156 0.000 0.704 158 N CB -0.899 37.657 38.487 0.115 0.000 0.968 158 N HN 0.465 nan 8.380 nan 0.000 0.547 159 E N -0.602 119.524 120.200 -0.122 0.000 2.789 159 E HA 0.058 4.409 4.350 0.001 0.000 0.208 159 E C 0.771 177.251 176.600 -0.199 0.000 0.988 159 E CA -0.241 56.046 56.400 -0.188 0.000 1.092 159 E CB -0.283 29.378 29.700 -0.066 0.000 1.066 159 E HN 0.649 nan 8.360 nan 0.000 0.465 160 Y N -1.668 118.553 120.300 -0.132 0.000 2.632 160 Y HA 0.128 4.678 4.550 0.001 0.000 0.301 160 Y C 1.278 177.128 175.900 -0.083 0.000 1.172 160 Y CA 0.762 58.752 58.100 -0.183 0.000 1.328 160 Y CB -0.460 37.820 38.460 -0.300 0.000 1.016 160 Y HN 0.150 nan 8.280 nan 0.000 0.529 161 H N -0.519 118.384 119.070 -0.278 0.000 2.893 161 H HA 0.247 4.804 4.556 0.001 0.000 0.270 161 H C 0.840 176.086 175.328 -0.137 0.000 1.095 161 H CA -0.105 55.845 56.048 -0.163 0.000 1.186 161 H CB 0.608 30.246 29.762 -0.206 0.000 1.562 161 H HN 0.331 nan 8.280 nan 0.000 0.536 162 S N 0.369 116.050 115.700 -0.031 0.000 2.634 162 S HA 0.013 4.484 4.470 0.001 0.000 0.261 162 S C 1.841 176.420 174.600 -0.035 0.000 1.271 162 S CA -0.063 58.112 58.200 -0.042 0.000 0.985 162 S CB 1.589 64.755 63.200 -0.058 0.000 0.968 162 S HN 0.329 nan 8.310 nan 0.000 0.568 163 S N 0.265 115.945 115.700 -0.034 0.000 2.402 163 S HA -0.100 4.371 4.470 0.001 0.000 0.229 163 S C 1.749 176.330 174.600 -0.032 0.000 1.021 163 S CA 0.982 59.163 58.200 -0.032 0.000 0.974 163 S CB -1.119 62.065 63.200 -0.027 0.000 0.800 163 S HN 0.576 nan 8.310 nan 0.000 0.484 164 V N 2.611 122.506 119.914 -0.030 0.000 2.343 164 V HA -0.136 3.984 4.120 0.001 0.000 0.247 164 V C 3.131 179.201 176.094 -0.040 0.000 1.051 164 V CA 1.675 63.959 62.300 -0.026 0.000 1.036 164 V CB -1.535 30.276 31.823 -0.020 0.000 0.654 164 V HN 0.665 nan 8.190 nan 0.000 0.451 165 A N -0.043 122.744 122.820 -0.056 0.000 1.877 165 A HA -0.237 4.084 4.320 0.001 0.000 0.216 165 A C 2.289 179.802 177.584 -0.118 0.000 1.186 165 A CA 1.995 53.974 52.037 -0.097 0.000 0.620 165 A CB -0.454 18.494 19.000 -0.085 0.000 0.822 165 A HN 0.545 nan 8.150 nan 0.000 0.443 166 K N -0.287 120.066 120.400 -0.080 0.000 2.063 166 K HA -0.187 4.134 4.320 0.001 0.000 0.208 166 K C 2.221 178.785 176.600 -0.060 0.000 1.048 166 K CA 1.676 57.919 56.287 -0.074 0.000 0.928 166 K CB -0.160 32.309 32.500 -0.051 0.000 0.713 166 K HN 0.551 nan 8.250 nan 0.000 0.442 167 K N 1.432 121.807 120.400 -0.043 0.000 2.025 167 K HA -0.108 4.213 4.320 0.001 0.000 0.207 167 K C 2.069 178.663 176.600 -0.010 0.000 1.049 167 K CA 1.155 57.429 56.287 -0.022 0.000 0.933 167 K CB -0.047 32.445 32.500 -0.014 0.000 0.714 167 K HN 0.039 nan 8.250 nan 0.000 0.438 168 I N 0.996 121.557 120.570 -0.015 0.000 2.179 168 I HA -0.270 3.900 4.170 0.001 0.000 0.242 168 I C 2.273 178.433 176.117 0.072 0.000 1.088 168 I CA 1.004 62.324 61.300 0.034 0.000 1.357 168 I CB -0.187 37.833 38.000 0.033 0.000 1.051 168 I HN 0.026 nan 8.210 nan 0.000 0.409 169 V N 1.028 120.889 119.914 -0.090 0.000 2.307 169 V HA -0.272 3.849 4.120 0.001 0.000 0.245 169 V C 2.744 178.859 176.094 0.035 0.000 1.045 169 V CA 1.930 64.160 62.300 -0.116 0.000 1.024 169 V CB -1.055 30.553 31.823 -0.359 0.000 0.651 169 V HN 0.483 nan 8.190 nan 0.000 0.449 170 A N 0.009 122.824 122.820 -0.008 0.000 1.865 170 A HA -0.279 4.041 4.320 0.001 0.000 0.217 170 A C 2.171 179.773 177.584 0.029 0.000 1.191 170 A CA 2.158 54.199 52.037 0.006 0.000 0.623 170 A CB -0.540 18.455 19.000 -0.009 0.000 0.826 170 A HN 0.652 nan 8.150 nan 0.000 0.444 171 E N -1.077 119.144 120.200 0.035 0.000 2.150 171 E HA -0.102 4.248 4.350 0.001 0.000 0.193 171 E C 2.023 178.652 176.600 0.049 0.000 0.985 171 E CA 1.426 57.848 56.400 0.036 0.000 0.814 171 E CB -0.320 29.398 29.700 0.030 0.000 0.752 171 E HN 0.605 nan 8.360 nan 0.000 0.466 172 T N 1.501 116.110 114.554 0.092 0.000 2.812 172 T HA -0.030 4.321 4.350 0.001 0.000 0.264 172 T C 1.836 176.563 174.700 0.046 0.000 1.042 172 T CA 0.728 62.872 62.100 0.074 0.000 1.140 172 T CB -0.002 68.948 68.868 0.136 0.000 0.870 172 T HN 0.090 nan 8.240 nan 0.000 0.445 173 L N 0.658 121.934 121.223 0.088 0.000 2.558 173 L HA 0.258 4.599 4.340 0.001 0.000 0.225 173 L C 2.883 179.770 176.870 0.028 0.000 1.128 173 L CA 0.105 54.978 54.840 0.056 0.000 0.868 173 L CB -0.703 41.406 42.059 0.083 0.000 1.006 173 L HN 0.192 nan 8.230 nan 0.000 0.454 174 A N 2.100 124.935 122.820 0.025 0.000 1.894 174 A HA -0.204 4.117 4.320 0.001 0.000 0.220 174 A C 0.056 177.645 177.584 0.008 0.000 1.237 174 A CA 2.321 54.366 52.037 0.014 0.000 0.660 174 A CB -2.017 16.990 19.000 0.012 0.000 0.835 174 A HN 0.333 nan 8.150 nan 0.000 0.461 175 P HA -0.057 nan 4.420 nan 0.000 0.231 175 P C 1.059 178.360 177.300 0.001 0.000 1.158 175 P CA 0.780 63.880 63.100 0.001 0.000 0.763 175 P CB -0.016 31.682 31.700 -0.002 0.000 0.805 176 L N 0.501 121.726 121.223 0.003 0.000 2.529 176 L HA 0.102 4.443 4.340 0.001 0.000 0.223 176 L C 1.934 178.807 176.870 0.005 0.000 1.113 176 L CA 1.312 56.154 54.840 0.003 0.000 0.861 176 L CB -0.927 41.135 42.059 0.005 0.000 1.012 176 L HN -0.035 nan 8.230 nan 0.000 0.461 177 T N -5.088 109.469 114.554 0.005 0.000 3.129 177 T HA 0.010 4.361 4.350 0.001 0.000 0.251 177 T C 1.035 175.737 174.700 0.003 0.000 1.117 177 T CA 0.669 62.771 62.100 0.004 0.000 1.034 177 T CB -0.691 68.179 68.868 0.004 0.000 0.968 177 T HN 0.365 nan 8.240 nan 0.000 0.526 178 T N -1.381 113.174 114.554 0.002 0.000 3.355 178 T HA 0.451 4.801 4.350 0.001 0.000 0.276 178 T C 0.497 175.198 174.700 0.001 0.000 1.003 178 T CA -0.808 61.293 62.100 0.002 0.000 0.943 178 T CB -0.000 68.868 68.868 0.001 0.000 1.158 178 T HN 0.312 nan 8.240 nan 0.000 0.513 179 K N 1.121 121.522 120.400 0.002 0.000 2.483 179 K HA 0.303 4.623 4.320 0.001 0.000 0.206 179 K C 0.110 176.711 176.600 0.002 0.000 1.086 179 K CA -0.488 55.800 56.287 0.002 0.000 1.052 179 K CB 0.440 32.941 32.500 0.002 0.000 0.904 179 K HN 0.185 nan 8.250 nan 0.000 0.557 180 K N 0.920 121.321 120.400 0.002 0.000 3.160 180 K HA -0.183 4.138 4.320 0.001 0.000 0.280 180 K C -0.309 176.292 176.600 0.002 0.000 1.154 180 K CA 0.527 56.815 56.287 0.002 0.000 0.822 180 K CB -1.740 30.762 32.500 0.002 0.000 1.239 180 K HN 0.275 nan 8.250 nan 0.000 0.489 181 I N 2.188 122.759 120.570 0.002 0.000 2.598 181 I HA -0.084 4.086 4.170 0.001 0.000 0.284 181 I C 1.487 177.605 176.117 0.002 0.000 1.140 181 I CA 0.467 61.768 61.300 0.002 0.000 1.420 181 I CB 0.399 38.400 38.000 0.001 0.000 1.387 181 I HN 0.199 nan 8.210 nan 0.000 0.553 182 D N 2.652 123.054 120.400 0.003 0.000 2.398 182 D HA 0.042 4.683 4.640 0.001 0.000 0.210 182 D C 0.024 176.326 176.300 0.003 0.000 1.094 182 D CA 0.052 54.054 54.000 0.003 0.000 0.839 182 D CB 0.522 41.325 40.800 0.003 0.000 0.963 182 D HN 0.346 nan 8.370 nan 0.000 0.506 183 T N 0.789 115.345 114.554 0.002 0.000 3.011 183 T HA 0.460 4.811 4.350 0.001 0.000 0.303 183 T C -1.517 173.181 174.700 -0.004 0.000 0.997 183 T CA -0.647 61.454 62.100 0.001 0.000 1.007 183 T CB 1.906 70.776 68.868 0.004 0.000 1.017 183 T HN 0.058 nan 8.240 nan 0.000 0.443 184 L N 4.539 125.758 121.223 -0.006 0.000 2.372 184 L HA 0.660 5.001 4.340 0.001 0.000 0.274 184 L C -1.081 175.773 176.870 -0.026 0.000 0.988 184 L CA -0.650 54.182 54.840 -0.013 0.000 0.833 184 L CB 0.887 42.948 42.059 0.002 0.000 1.236 184 L HN 0.667 nan 8.230 nan 0.000 0.410 185 I N 5.809 126.335 120.570 -0.073 0.000 2.416 185 I HA 0.181 4.352 4.170 0.001 0.000 0.288 185 I C -0.162 175.884 176.117 -0.119 0.000 1.051 185 I CA -0.293 60.929 61.300 -0.129 0.000 1.375 185 I CB 0.859 38.683 38.000 -0.294 0.000 1.407 185 I HN 0.460 nan 8.210 nan 0.000 0.516 186 L N 6.855 128.047 121.223 -0.051 0.000 2.356 186 L HA 0.226 4.566 4.340 0.001 0.000 0.282 186 L C 1.319 178.125 176.870 -0.107 0.000 1.132 186 L CA -0.153 54.709 54.840 0.037 0.000 0.923 186 L CB 0.309 42.425 42.059 0.096 0.000 1.278 186 L HN 0.810 nan 8.230 nan 0.000 0.436 187 G N 1.717 110.384 108.800 -0.221 0.000 3.327 187 G HA2 0.088 4.049 3.960 0.001 0.000 0.240 187 G HA3 0.088 4.049 3.960 0.001 0.000 0.240 187 G C 0.035 174.810 174.900 -0.209 0.000 1.222 187 G CA -0.047 44.883 45.100 -0.284 0.000 0.871 187 G HN 0.593 nan 8.290 nan 0.000 0.525 188 C N 0.447 119.476 119.300 -0.452 0.000 2.551 188 C HA 0.529 4.989 4.460 0.001 0.000 0.332 188 C C 1.836 176.635 174.990 -0.319 0.000 1.139 188 C CA 0.112 58.809 59.018 -0.535 0.000 1.328 188 C CB 0.801 27.784 27.740 -1.260 0.000 1.903 188 C HN 0.396 nan 8.230 nan 0.000 0.459 189 T N 0.850 115.370 114.554 -0.057 0.000 3.025 189 T HA -0.138 4.212 4.350 0.001 0.000 0.270 189 T C 1.053 175.736 174.700 -0.029 0.000 1.126 189 T CA 1.726 63.825 62.100 -0.001 0.000 1.105 189 T CB -0.481 68.421 68.868 0.058 0.000 0.884 189 T HN 0.908 nan 8.240 nan 0.000 0.522 190 H N -0.366 118.661 119.070 -0.071 0.000 2.470 190 H HA 0.173 4.730 4.556 0.001 0.000 0.289 190 H C 1.520 176.839 175.328 -0.014 0.000 1.033 190 H CA 0.905 56.912 56.048 -0.069 0.000 1.331 190 H CB -0.350 29.483 29.762 0.117 0.000 1.414 190 H HN 0.330 nan 8.280 nan 0.000 0.545 191 Y N 0.045 120.353 120.300 0.012 0.000 2.315 191 Y HA -0.065 4.486 4.550 0.001 0.000 0.288 191 Y C -0.671 175.144 175.900 -0.141 0.000 1.154 191 Y CA -0.061 58.020 58.100 -0.031 0.000 1.229 191 Y CB -1.682 36.817 38.460 0.065 0.000 0.980 191 Y HN 0.307 nan 8.280 nan 0.000 0.540 192 P HA -0.154 nan 4.420 nan 0.000 0.219 192 P C 1.697 178.849 177.300 -0.246 0.000 1.146 192 P CA 1.108 64.137 63.100 -0.118 0.000 0.808 192 P CB 0.044 31.663 31.700 -0.135 0.000 0.779 193 L N -1.724 119.233 121.223 -0.443 0.000 2.275 193 L HA -0.056 4.285 4.340 0.001 0.000 0.215 193 L C 1.807 178.433 176.870 -0.407 0.000 1.119 193 L CA 1.619 56.034 54.840 -0.708 0.000 0.790 193 L CB -1.224 40.041 42.059 -1.324 0.000 0.919 193 L HN 0.127 nan 8.230 nan 0.000 0.443 194 L N -1.505 119.569 121.223 -0.248 0.000 2.667 194 L HA 0.099 4.439 4.340 0.001 0.000 0.232 194 L C 2.291 179.087 176.870 -0.124 0.000 1.138 194 L CA -0.130 54.603 54.840 -0.179 0.000 0.921 194 L CB -0.107 41.755 42.059 -0.327 0.000 1.180 194 L HN 0.130 nan 8.230 nan 0.000 0.487 195 R N 1.518 121.964 120.500 -0.090 0.000 2.096 195 R HA -0.188 4.153 4.340 0.001 0.000 0.240 195 R C -0.538 175.739 176.300 -0.038 0.000 1.139 195 R CA 1.996 58.066 56.100 -0.050 0.000 0.952 195 R CB -0.888 29.388 30.300 -0.040 0.000 0.854 195 R HN 0.194 nan 8.270 nan 0.000 0.436 196 P HA -0.143 nan 4.420 nan 0.000 0.215 196 P C 1.034 178.313 177.300 -0.034 0.000 1.153 196 P CA 1.403 64.491 63.100 -0.020 0.000 0.853 196 P CB -0.014 31.683 31.700 -0.006 0.000 0.788 197 I N -1.474 119.068 120.570 -0.045 0.000 2.252 197 I HA -0.198 3.973 4.170 0.001 0.000 0.245 197 I C 2.251 178.322 176.117 -0.077 0.000 1.102 197 I CA 1.305 62.564 61.300 -0.069 0.000 1.385 197 I CB -0.528 37.410 38.000 -0.103 0.000 1.064 197 I HN -0.120 nan 8.210 nan 0.000 0.414 198 I N 0.373 120.890 120.570 -0.087 0.000 2.226 198 I HA -0.311 3.860 4.170 0.001 0.000 0.245 198 I C 2.683 178.784 176.117 -0.027 0.000 1.100 198 I CA 1.290 62.556 61.300 -0.058 0.000 1.374 198 I CB -0.303 37.670 38.000 -0.045 0.000 1.057 198 I HN 0.268 nan 8.210 nan 0.000 0.413 199 Q N 1.407 121.192 119.800 -0.025 0.000 2.084 199 Q HA -0.253 4.087 4.340 0.001 0.000 0.202 199 Q C 1.847 177.836 176.000 -0.017 0.000 0.978 199 Q CA 2.195 57.988 55.803 -0.016 0.000 0.844 199 Q CB -0.342 28.387 28.738 -0.016 0.000 0.898 199 Q HN 0.424 nan 8.270 nan 0.000 0.426 200 N N -1.163 117.522 118.700 -0.024 0.000 2.084 200 N HA -0.139 4.602 4.740 0.001 0.000 0.190 200 N C 1.431 176.929 175.510 -0.019 0.000 1.030 200 N CA 1.716 54.752 53.050 -0.023 0.000 0.849 200 N CB -0.171 38.297 38.487 -0.030 0.000 1.012 200 N HN 0.165 nan 8.380 nan 0.000 0.423 201 V N 0.438 120.340 119.914 -0.021 0.000 2.427 201 V HA -0.165 3.955 4.120 0.001 0.000 0.248 201 V C 2.208 178.300 176.094 -0.005 0.000 1.051 201 V CA 1.238 63.530 62.300 -0.013 0.000 1.048 201 V CB -0.437 31.378 31.823 -0.012 0.000 0.666 201 V HN 0.411 nan 8.190 nan 0.000 0.456 202 M N -0.683 118.915 119.600 -0.003 0.000 2.288 202 M HA 0.261 4.741 4.480 0.001 0.000 0.266 202 M C 1.127 177.426 176.300 -0.001 0.000 1.072 202 M CA 1.311 56.611 55.300 0.001 0.000 1.132 202 M CB -0.952 31.651 32.600 0.004 0.000 1.386 202 M HN 0.521 nan 8.290 nan 0.000 0.432 203 G N 0.368 109.165 108.800 -0.005 0.000 2.617 203 G HA2 -0.121 3.840 3.960 0.001 0.000 0.686 203 G HA3 -0.121 3.840 3.960 0.001 0.000 0.686 203 G C 0.040 174.937 174.900 -0.005 0.000 1.214 203 G CA -0.470 44.627 45.100 -0.005 0.000 0.796 203 G HN 0.343 nan 8.290 nan 0.000 0.654 204 E N 0.072 120.268 120.200 -0.005 0.000 2.338 204 E HA -0.095 4.256 4.350 0.001 0.000 0.197 204 E C 1.700 178.298 176.600 -0.003 0.000 1.007 204 E CA 0.773 57.170 56.400 -0.005 0.000 0.849 204 E CB 0.012 29.709 29.700 -0.005 0.000 0.774 204 E HN 0.425 nan 8.360 nan 0.000 0.506 205 N N 0.580 119.279 118.700 -0.002 0.000 2.461 205 N HA -0.006 4.735 4.740 0.001 0.000 0.188 205 N C -0.415 175.095 175.510 0.000 0.000 1.134 205 N CA 0.307 53.356 53.050 -0.001 0.000 0.878 205 N CB 0.831 39.318 38.487 -0.000 0.000 0.972 205 N HN -0.069 nan 8.380 nan 0.000 0.456 206 V N 2.085 121.999 119.914 0.000 0.000 2.384 206 V HA 0.186 4.306 4.120 0.001 0.000 0.287 206 V C 0.034 176.129 176.094 0.002 0.000 1.020 206 V CA -0.821 61.480 62.300 0.001 0.000 0.850 206 V CB 1.969 33.793 31.823 0.002 0.000 0.987 206 V HN -0.018 nan 8.190 nan 0.000 0.436 207 Q N 4.745 124.547 119.800 0.003 0.000 2.294 207 Q HA 0.475 4.816 4.340 0.001 0.000 0.257 207 Q C -0.635 175.367 176.000 0.004 0.000 0.955 207 Q CA -0.085 55.720 55.803 0.004 0.000 0.936 207 Q CB 1.791 30.532 28.738 0.005 0.000 1.188 207 Q HN 0.608 nan 8.270 nan 0.000 0.420 208 L N 3.424 124.650 121.223 0.005 0.000 2.312 208 L HA 0.437 4.778 4.340 0.001 0.000 0.281 208 L C 0.081 176.955 176.870 0.008 0.000 1.070 208 L CA -0.685 54.159 54.840 0.007 0.000 0.805 208 L CB 0.802 42.867 42.059 0.010 0.000 1.174 208 L HN 0.341 nan 8.230 nan 0.000 0.434 209 I N 2.490 123.063 120.570 0.005 0.000 2.355 209 I HA 0.174 4.345 4.170 0.001 0.000 0.288 209 I C -0.265 175.859 176.117 0.011 0.000 0.999 209 I CA -0.266 61.040 61.300 0.009 0.000 1.163 209 I CB 1.458 39.462 38.000 0.007 0.000 1.316 209 I HN 0.544 nan 8.210 nan 0.000 0.454 210 D N 4.628 125.041 120.400 0.020 0.000 2.411 210 D HA 0.175 4.815 4.640 0.001 0.000 0.225 210 D C 0.957 177.282 176.300 0.042 0.000 1.156 210 D CA 0.091 54.106 54.000 0.024 0.000 0.874 210 D CB 1.198 42.009 40.800 0.018 0.000 1.034 210 D HN 0.379 nan 8.370 nan 0.000 0.502 211 S N 2.291 118.023 115.700 0.054 0.000 2.370 211 S HA -0.130 4.340 4.470 0.001 0.000 0.226 211 S C 1.917 176.572 174.600 0.092 0.000 1.033 211 S CA 1.313 59.572 58.200 0.097 0.000 1.011 211 S CB -0.064 63.236 63.200 0.166 0.000 0.852 211 S HN 0.722 nan 8.310 nan 0.000 0.457 212 G N 1.127 109.975 108.800 0.080 0.000 2.418 212 G HA2 -0.058 3.903 3.960 0.001 0.000 0.217 212 G HA3 -0.058 3.903 3.960 0.001 0.000 0.217 212 G C 1.557 176.511 174.900 0.089 0.000 1.158 212 G CA 0.891 46.047 45.100 0.093 0.000 0.771 212 G HN 0.582 nan 8.290 nan 0.000 0.545 213 A N 0.693 123.552 122.820 0.064 0.000 1.933 213 A HA -0.008 4.312 4.320 0.001 0.000 0.218 213 A C 2.241 179.863 177.584 0.063 0.000 1.175 213 A CA 1.890 53.962 52.037 0.057 0.000 0.628 213 A CB -0.257 18.765 19.000 0.037 0.000 0.814 213 A HN 0.288 nan 8.150 nan 0.000 0.444 214 E N -0.367 119.871 120.200 0.062 0.000 2.150 214 E HA -0.102 4.248 4.350 0.001 0.000 0.193 214 E C 2.071 178.710 176.600 0.066 0.000 0.985 214 E CA 1.539 57.975 56.400 0.060 0.000 0.814 214 E CB -0.837 28.899 29.700 0.060 0.000 0.752 214 E HN 0.576 nan 8.360 nan 0.000 0.466 215 T N 1.228 115.829 114.554 0.079 0.000 2.746 215 T HA -0.086 4.264 4.350 0.001 0.000 0.267 215 T C 2.103 176.859 174.700 0.092 0.000 1.039 215 T CA 1.062 63.210 62.100 0.080 0.000 1.142 215 T CB -0.146 68.779 68.868 0.095 0.000 0.866 215 T HN -0.024 nan 8.240 nan 0.000 0.444 216 V N 1.329 121.313 119.914 0.117 0.000 2.515 216 V HA -0.070 4.051 4.120 0.001 0.000 0.250 216 V C 2.785 178.936 176.094 0.095 0.000 1.058 216 V CA 1.767 64.148 62.300 0.134 0.000 1.064 216 V CB -1.202 30.707 31.823 0.144 0.000 0.675 216 V HN 0.590 nan 8.190 nan 0.000 0.461 217 G N -0.623 108.222 108.800 0.075 0.000 2.422 217 G HA2 -0.273 3.687 3.960 0.001 0.000 0.218 217 G HA3 -0.273 3.687 3.960 0.001 0.000 0.218 217 G C 1.515 176.448 174.900 0.055 0.000 1.146 217 G CA 0.892 46.028 45.100 0.059 0.000 0.769 217 G HN 0.580 nan 8.290 nan 0.000 0.547 218 E N 0.012 120.243 120.200 0.053 0.000 2.072 218 E HA -0.086 4.264 4.350 0.001 0.000 0.191 218 E C 2.614 179.249 176.600 0.057 0.000 0.985 218 E CA 0.879 57.306 56.400 0.044 0.000 0.801 218 E CB -0.077 29.643 29.700 0.034 0.000 0.750 218 E HN 0.211 nan 8.360 nan 0.000 0.452 219 V N 0.830 120.783 119.914 0.064 0.000 2.324 219 V HA -0.298 3.823 4.120 0.001 0.000 0.250 219 V C 2.505 178.649 176.094 0.085 0.000 1.060 219 V CA 1.984 64.325 62.300 0.069 0.000 1.042 219 V CB -0.741 31.124 31.823 0.071 0.000 0.650 219 V HN 0.343 nan 8.190 nan 0.000 0.450 220 S N -0.676 115.072 115.700 0.080 0.000 2.370 220 S HA -0.253 4.218 4.470 0.001 0.000 0.226 220 S C 1.983 176.629 174.600 0.076 0.000 1.033 220 S CA 2.231 60.476 58.200 0.076 0.000 1.011 220 S CB -0.278 62.960 63.200 0.065 0.000 0.852 220 S HN 0.552 nan 8.310 nan 0.000 0.457 221 M N 0.494 120.136 119.600 0.070 0.000 2.132 221 M HA -0.003 4.478 4.480 0.001 0.000 0.263 221 M C 2.121 178.484 176.300 0.106 0.000 1.065 221 M CA 1.243 56.585 55.300 0.069 0.000 1.122 221 M CB -0.539 32.086 32.600 0.042 0.000 1.365 221 M HN 0.299 nan 8.290 nan 0.000 0.411 222 L N 0.126 121.427 121.223 0.131 0.000 2.141 222 L HA -0.167 4.173 4.340 0.001 0.000 0.209 222 L C 2.330 179.385 176.870 0.308 0.000 1.094 222 L CA 0.819 55.807 54.840 0.246 0.000 0.763 222 L CB -0.605 41.622 42.059 0.281 0.000 0.908 222 L HN 0.339 nan 8.230 nan 0.000 0.437 223 L N -0.527 120.811 121.223 0.193 0.000 2.083 223 L HA -0.221 4.120 4.340 0.001 0.000 0.209 223 L C 2.159 179.113 176.870 0.140 0.000 1.083 223 L CA 1.070 56.008 54.840 0.162 0.000 0.752 223 L CB -0.497 41.625 42.059 0.106 0.000 0.899 223 L HN 0.282 nan 8.230 nan 0.000 0.433 224 D N -1.077 119.389 120.400 0.111 0.000 2.123 224 D HA -0.200 4.441 4.640 0.001 0.000 0.200 224 D C 1.910 178.229 176.300 0.032 0.000 0.976 224 D CA 1.060 55.099 54.000 0.064 0.000 0.831 224 D CB -0.164 40.668 40.800 0.053 0.000 0.974 224 D HN 0.241 nan 8.370 nan 0.000 0.469 225 Y N 0.257 120.514 120.300 -0.073 0.000 2.128 225 Y HA -0.207 4.344 4.550 0.001 0.000 0.284 225 Y C 1.687 177.406 175.900 -0.301 0.000 1.154 225 Y CA 1.579 59.536 58.100 -0.238 0.000 1.149 225 Y CB -0.382 37.834 38.460 -0.407 0.000 0.976 225 Y HN -0.113 nan 8.280 nan 0.000 0.505 226 F N 0.161 120.161 119.950 0.083 0.000 2.765 226 F HA 0.118 4.646 4.527 0.001 0.000 0.302 226 F C 0.918 176.699 175.800 -0.032 0.000 1.111 226 F CA 0.427 58.435 58.000 0.014 0.000 1.359 226 F CB -0.263 38.796 39.000 0.098 0.000 1.097 226 F HN 0.013 nan 8.300 nan 0.000 0.577 227 N N 1.169 119.918 118.700 0.083 0.000 2.727 227 N HA -0.207 4.533 4.740 0.001 0.000 0.251 227 N C -0.169 175.386 175.510 0.075 0.000 1.040 227 N CA 0.420 53.497 53.050 0.046 0.000 0.712 227 N CB -1.349 37.141 38.487 0.005 0.000 0.912 227 N HN 0.410 nan 8.380 nan 0.000 0.545 228 L N -0.890 120.394 121.223 0.101 0.000 2.959 228 L HA 0.241 4.582 4.340 0.001 0.000 0.259 228 L C 0.443 177.349 176.870 0.061 0.000 1.185 228 L CA -0.218 54.669 54.840 0.078 0.000 0.998 228 L CB 0.383 42.496 42.059 0.090 0.000 1.337 228 L HN 0.042 nan 8.230 nan 0.000 0.555 229 S N 0.706 116.440 115.700 0.058 0.000 2.572 229 S HA 0.064 4.535 4.470 0.001 0.000 0.279 229 S C 0.121 174.744 174.600 0.038 0.000 1.341 229 S CA -0.139 58.091 58.200 0.049 0.000 1.043 229 S CB 0.878 64.105 63.200 0.045 0.000 0.887 229 S HN 0.356 nan 8.310 nan 0.000 0.516 230 N N 0.298 119.020 118.700 0.038 0.000 2.434 230 N HA 0.307 5.048 4.740 0.001 0.000 0.266 230 N C -0.239 175.288 175.510 0.028 0.000 1.223 230 N CA -0.543 52.525 53.050 0.031 0.000 0.972 230 N CB 0.591 39.098 38.487 0.033 0.000 1.207 230 N HN 0.651 nan 8.380 nan 0.000 0.525 231 S N 0.239 115.952 115.700 0.023 0.000 2.651 231 S HA 0.396 4.866 4.470 0.001 0.000 0.291 231 S C -1.873 172.740 174.600 0.020 0.000 1.141 231 S CA -1.209 57.003 58.200 0.021 0.000 1.027 231 S CB 2.036 65.246 63.200 0.017 0.000 1.043 231 S HN 0.499 nan 8.310 nan 0.000 0.530 232 P HA -0.079 nan 4.420 nan 0.000 0.223 232 P C 0.982 178.292 177.300 0.016 0.000 1.151 232 P CA 0.976 64.087 63.100 0.019 0.000 0.787 232 P CB 0.095 31.805 31.700 0.018 0.000 0.788 233 Q N -0.721 119.088 119.800 0.015 0.000 2.230 233 Q HA -0.081 4.260 4.340 0.001 0.000 0.202 233 Q C 1.915 177.924 176.000 0.014 0.000 0.963 233 Q CA 0.915 56.726 55.803 0.013 0.000 0.866 233 Q CB -0.270 28.475 28.738 0.012 0.000 0.931 233 Q HN 0.295 nan 8.270 nan 0.000 0.452 234 N N -0.279 118.430 118.700 0.015 0.000 2.182 234 N HA 0.008 4.749 4.740 0.001 0.000 0.186 234 N C 0.795 176.315 175.510 0.017 0.000 1.036 234 N CA 1.312 54.371 53.050 0.015 0.000 0.850 234 N CB -0.137 38.360 38.487 0.016 0.000 1.010 234 N HN 0.270 nan 8.380 nan 0.000 0.432 235 G N 0.755 109.567 108.800 0.019 0.000 2.855 235 G HA2 -0.295 3.666 3.960 0.001 0.000 0.352 235 G HA3 -0.295 3.666 3.960 0.001 0.000 0.352 235 G C -0.392 174.520 174.900 0.021 0.000 1.415 235 G CA -0.241 44.871 45.100 0.020 0.000 0.871 235 G HN 0.503 nan 8.290 nan 0.000 0.543 236 R N 0.066 120.579 120.500 0.021 0.000 2.316 236 R HA 0.467 4.807 4.340 0.001 0.000 0.314 236 R C 1.538 177.847 176.300 0.015 0.000 1.069 236 R CA 0.682 56.793 56.100 0.019 0.000 0.959 236 R CB 0.121 30.431 30.300 0.017 0.000 0.987 236 R HN 0.946 nan 8.270 nan 0.000 0.446 237 T N 1.334 115.896 114.554 0.013 0.000 2.975 237 T HA 0.156 4.507 4.350 0.001 0.000 0.261 237 T C 0.069 174.773 174.700 0.007 0.000 0.984 237 T CA -0.354 61.753 62.100 0.012 0.000 0.911 237 T CB 0.319 69.195 68.868 0.013 0.000 1.127 237 T HN 0.365 nan 8.240 nan 0.000 0.514 238 L N 0.944 122.166 121.223 -0.001 0.000 2.436 238 L HA 0.799 5.140 4.340 0.001 0.000 0.268 238 L C -1.768 175.073 176.870 -0.048 0.000 0.974 238 L CA -0.832 53.998 54.840 -0.017 0.000 0.826 238 L CB 2.215 44.270 42.059 -0.007 0.000 1.291 238 L HN 0.259 nan 8.230 nan 0.000 0.406 239 C N 4.674 123.921 119.300 -0.088 0.000 2.919 239 C HA 0.722 5.183 4.460 0.001 0.000 0.337 239 C C -1.031 173.792 174.990 -0.279 0.000 1.039 239 C CA -0.241 58.661 59.018 -0.192 0.000 1.373 239 C CB 0.537 28.200 27.740 -0.128 0.000 1.843 239 C HN 0.939 nan 8.230 nan 0.000 0.493 240 Q N 3.736 123.295 119.800 -0.402 0.000 2.353 240 Q HA 0.777 5.118 4.340 0.001 0.000 0.268 240 Q C -1.580 173.990 176.000 -0.716 0.000 1.045 240 Q CA -0.153 55.379 55.803 -0.451 0.000 0.811 240 Q CB 1.075 29.580 28.738 -0.389 0.000 1.305 240 Q HN 0.629 nan 8.270 nan 0.000 0.447 241 F N 2.943 122.668 119.950 -0.375 0.000 2.480 241 F HA 0.564 5.092 4.527 0.001 0.000 0.329 241 F C -0.749 174.741 175.800 -0.517 0.000 1.091 241 F CA -0.553 57.277 58.000 -0.283 0.000 0.972 241 F CB 1.289 40.233 39.000 -0.094 0.000 1.150 241 F HN 0.448 nan 8.300 nan 0.000 0.467 242 Y N 0.010 120.338 120.300 0.047 0.000 2.462 242 Y HA 0.602 5.153 4.550 0.001 0.000 0.346 242 Y C 0.062 175.766 175.900 -0.326 0.000 0.976 242 Y CA -1.008 57.012 58.100 -0.135 0.000 1.044 242 Y CB 2.483 40.880 38.460 -0.105 0.000 1.230 242 Y HN 0.545 nan 8.280 nan 0.000 0.455 243 T N -0.253 114.167 114.554 -0.223 0.000 2.933 243 T HA 0.269 4.620 4.350 0.001 0.000 0.305 243 T C 0.540 175.123 174.700 -0.196 0.000 1.092 243 T CA -0.256 61.682 62.100 -0.270 0.000 1.008 243 T CB 1.133 69.747 68.868 -0.423 0.000 1.102 243 T HN 0.793 nan 8.240 nan 0.000 0.469 244 T N 0.964 115.427 114.554 -0.150 0.000 3.100 244 T HA 0.348 4.699 4.350 0.001 0.000 0.253 244 T C 1.154 175.891 174.700 0.063 0.000 1.118 244 T CA 0.422 62.418 62.100 -0.174 0.000 1.058 244 T CB 0.008 68.790 68.868 -0.144 0.000 0.953 244 T HN 0.670 nan 8.240 nan 0.000 0.515 245 G N 1.039 109.913 108.800 0.124 0.000 2.849 245 G HA2 0.454 4.414 3.960 0.001 0.000 0.174 245 G HA3 0.454 4.414 3.960 0.001 0.000 0.174 245 G C -0.536 174.484 174.900 0.201 0.000 1.370 245 G CA -0.560 44.640 45.100 0.167 0.000 1.040 245 G HN 0.288 nan 8.290 nan 0.000 0.582 246 S N -0.034 115.735 115.700 0.116 0.000 2.481 246 S HA 0.355 4.826 4.470 0.001 0.000 0.282 246 S C 1.488 176.159 174.600 0.118 0.000 1.243 246 S CA 0.340 58.584 58.200 0.072 0.000 1.078 246 S CB 0.676 63.903 63.200 0.045 0.000 0.916 246 S HN 0.954 nan 8.310 nan 0.000 0.495 247 A N 5.476 128.353 122.820 0.095 0.000 1.968 247 A HA 0.010 4.330 4.320 0.001 0.000 0.217 247 A C 2.050 179.693 177.584 0.099 0.000 1.169 247 A CA 1.526 53.626 52.037 0.105 0.000 0.638 247 A CB -0.518 18.535 19.000 0.089 0.000 0.812 247 A HN 0.798 nan 8.150 nan 0.000 0.446 248 K N -0.040 120.394 120.400 0.056 0.000 2.002 248 K HA -0.111 4.209 4.320 0.001 0.000 0.209 248 K C 1.728 178.341 176.600 0.023 0.000 1.048 248 K CA 1.693 57.999 56.287 0.033 0.000 0.930 248 K CB -0.654 31.855 32.500 0.014 0.000 0.714 248 K HN 0.311 nan 8.250 nan 0.000 0.438 249 L N 0.093 121.334 121.223 0.029 0.000 2.056 249 L HA 0.033 4.373 4.340 0.001 0.000 0.207 249 L C 2.103 178.944 176.870 -0.048 0.000 1.078 249 L CA 1.612 56.447 54.840 -0.007 0.000 0.749 249 L CB -0.828 41.237 42.059 0.010 0.000 0.901 249 L HN 0.300 nan 8.230 nan 0.000 0.433 250 F N 0.573 120.454 119.950 -0.116 0.000 2.095 250 F HA -0.257 4.271 4.527 0.001 0.000 0.298 250 F C 2.570 178.206 175.800 -0.274 0.000 1.104 250 F CA 2.178 60.067 58.000 -0.186 0.000 1.232 250 F CB -0.143 38.790 39.000 -0.111 0.000 0.987 250 F HN 0.285 nan 8.300 nan 0.000 0.475 251 E N -0.005 120.217 120.200 0.037 0.000 2.110 251 E HA -0.241 4.110 4.350 0.001 0.000 0.193 251 E C 2.087 178.570 176.600 -0.195 0.000 0.988 251 E CA 1.486 57.833 56.400 -0.088 0.000 0.804 251 E CB -0.132 29.558 29.700 -0.017 0.000 0.745 251 E HN 0.570 nan 8.360 nan 0.000 0.458 252 E N 0.250 120.357 120.200 -0.155 0.000 2.058 252 E HA -0.209 4.142 4.350 0.001 0.000 0.194 252 E C 2.175 178.621 176.600 -0.256 0.000 0.997 252 E CA 1.357 57.666 56.400 -0.151 0.000 0.801 252 E CB -0.074 29.565 29.700 -0.101 0.000 0.746 252 E HN 0.365 nan 8.360 nan 0.000 0.450 253 I N 0.889 121.207 120.570 -0.421 0.000 2.163 253 I HA -0.242 3.929 4.170 0.001 0.000 0.240 253 I C 2.603 178.159 176.117 -0.935 0.000 1.081 253 I CA 0.892 61.765 61.300 -0.712 0.000 1.353 253 I CB -0.384 37.054 38.000 -0.937 0.000 1.054 253 I HN 0.080 nan 8.210 nan 0.000 0.407 254 A N 0.756 123.009 122.820 -0.945 0.000 1.883 254 A HA -0.250 4.070 4.320 0.001 0.000 0.217 254 A C 2.200 179.491 177.584 -0.488 0.000 1.186 254 A CA 1.935 53.455 52.037 -0.862 0.000 0.624 254 A CB -0.727 17.683 19.000 -0.984 0.000 0.822 254 A HN 0.486 nan 8.150 nan 0.000 0.444 255 E N -0.612 119.376 120.200 -0.354 0.000 2.153 255 E HA -0.191 4.160 4.350 0.001 0.000 0.194 255 E C 1.670 178.216 176.600 -0.089 0.000 0.988 255 E CA 0.964 57.252 56.400 -0.187 0.000 0.811 255 E CB -0.191 29.435 29.700 -0.124 0.000 0.746 255 E HN 0.736 nan 8.360 nan 0.000 0.466 256 D N 0.162 120.515 120.400 -0.077 0.000 2.103 256 D HA -0.145 4.495 4.640 0.001 0.000 0.199 256 D C 1.567 178.001 176.300 0.222 0.000 0.978 256 D CA 0.882 54.931 54.000 0.081 0.000 0.829 256 D CB 0.028 40.904 40.800 0.128 0.000 0.981 256 D HN 0.161 nan 8.370 nan 0.000 0.464 257 W N 0.641 121.866 121.300 -0.126 0.000 2.355 257 W HA -0.054 4.606 4.660 0.001 0.000 0.309 257 W C 2.408 178.826 176.519 -0.168 0.000 1.206 257 W CA 0.097 57.327 57.345 -0.191 0.000 1.284 257 W CB -1.168 28.123 29.460 -0.282 0.000 1.145 257 W HN 0.079 nan 8.180 nan 0.000 0.502 258 L N 0.081 121.342 121.223 0.064 0.000 2.217 258 L HA 0.150 4.491 4.340 0.001 0.000 0.211 258 L C 1.953 178.830 176.870 0.012 0.000 1.107 258 L CA 1.562 56.404 54.840 0.002 0.000 0.783 258 L CB -1.454 40.571 42.059 -0.056 0.000 0.919 258 L HN 0.213 nan 8.230 nan 0.000 0.442 259 G N 0.795 109.608 108.800 0.023 0.000 2.356 259 G HA2 -0.292 3.669 3.960 0.001 0.000 0.296 259 G HA3 -0.292 3.669 3.960 0.001 0.000 0.296 259 G C 0.762 175.675 174.900 0.021 0.000 1.022 259 G CA 0.816 45.935 45.100 0.032 0.000 0.961 259 G HN 0.621 nan 8.290 nan 0.000 0.510 260 I N -3.701 116.876 120.570 0.010 0.000 3.817 260 I HA 0.582 4.752 4.170 0.001 0.000 0.325 260 I C 1.065 177.197 176.117 0.024 0.000 1.550 260 I CA -0.032 61.278 61.300 0.017 0.000 1.100 260 I CB 0.240 38.250 38.000 0.018 0.000 1.216 260 I HN 1.178 nan 8.210 nan 0.000 0.481 261 G N 2.241 111.055 108.800 0.023 0.000 2.527 261 G HA2 -0.314 3.647 3.960 0.001 0.000 0.227 261 G HA3 -0.314 3.647 3.960 0.001 0.000 0.227 261 G C -0.415 174.519 174.900 0.057 0.000 1.291 261 G CA 0.188 45.316 45.100 0.047 0.000 0.904 261 G HN 0.804 nan 8.290 nan 0.000 0.577 262 H N 0.301 119.369 119.070 -0.004 0.000 2.928 262 H HA 0.559 5.116 4.556 0.001 0.000 0.338 262 H C 0.693 176.027 175.328 0.010 0.000 1.047 262 H CA 0.739 56.785 56.048 -0.003 0.000 1.435 262 H CB 0.077 29.842 29.762 0.005 0.000 1.428 262 H HN 0.581 nan 8.280 nan 0.000 0.590 263 L N 4.016 124.884 121.223 -0.592 0.000 2.323 263 L HA 0.360 4.700 4.340 0.001 0.000 0.265 263 L C -0.116 176.473 176.870 -0.468 0.000 1.012 263 L CA -1.242 53.379 54.840 -0.364 0.000 0.820 263 L CB 1.746 43.649 42.059 -0.261 0.000 1.334 263 L HN 0.674 nan 8.230 nan 0.000 0.427 264 N N 1.705 120.347 118.700 -0.098 0.000 2.437 264 N HA 0.306 5.046 4.740 0.001 0.000 0.243 264 N C -1.067 174.483 175.510 0.067 0.000 1.041 264 N CA -0.079 52.950 53.050 -0.036 0.000 0.940 264 N CB 1.766 40.251 38.487 -0.003 0.000 1.133 264 N HN 0.152 nan 8.380 nan 0.000 0.506 265 V N 1.681 121.599 119.914 0.008 0.000 2.487 265 V HA 0.320 4.441 4.120 0.001 0.000 0.298 265 V C -0.023 176.075 176.094 0.008 0.000 1.028 265 V CA -0.748 61.559 62.300 0.012 0.000 0.860 265 V CB 1.930 33.766 31.823 0.022 0.000 0.991 265 V HN 0.539 nan 8.190 nan 0.000 0.427 266 E N 2.604 122.798 120.200 -0.010 0.000 2.210 266 E HA 0.443 4.794 4.350 0.001 0.000 0.266 266 E C -0.816 175.835 176.600 0.086 0.000 0.883 266 E CA -0.698 55.746 56.400 0.074 0.000 0.761 266 E CB 1.358 31.142 29.700 0.139 0.000 1.156 266 E HN 0.808 nan 8.360 nan 0.000 0.412 267 H N 4.573 123.654 119.070 0.018 0.000 2.722 267 H HA 0.440 4.997 4.556 0.001 0.000 0.328 267 H C -0.142 175.184 175.328 -0.004 0.000 1.067 267 H CA 0.052 56.094 56.048 -0.011 0.000 1.447 267 H CB 0.355 30.112 29.762 -0.008 0.000 1.469 267 H HN 0.536 nan 8.280 nan 0.000 0.544 268 I N 0.551 120.707 120.570 -0.691 0.000 3.239 268 I HA 0.596 4.767 4.170 0.001 0.000 0.314 268 I C -1.113 174.610 176.117 -0.656 0.000 1.126 268 I CA -1.194 59.782 61.300 -0.541 0.000 0.973 268 I CB 2.667 40.351 38.000 -0.525 0.000 1.252 268 I HN 0.521 nan 8.210 nan 0.000 0.463 269 E N 2.253 122.218 120.200 -0.392 0.000 2.248 269 E HA 0.681 5.031 4.350 0.001 0.000 0.267 269 E C -1.518 174.943 176.600 -0.231 0.000 0.877 269 E CA -0.728 55.516 56.400 -0.261 0.000 0.759 269 E CB 3.002 32.632 29.700 -0.117 0.000 1.182 269 E HN 0.430 nan 8.360 nan 0.000 0.418 270 L N 1.431 122.538 121.223 -0.194 0.000 2.354 270 L HA 0.881 5.222 4.340 0.001 0.000 0.269 270 L C 0.246 177.066 176.870 -0.084 0.000 1.005 270 L CA -0.701 54.054 54.840 -0.141 0.000 0.819 270 L CB 2.160 44.123 42.059 -0.160 0.000 1.311 270 L HN 0.751 nan 8.230 nan 0.000 0.423 271 G N 0.000 108.778 108.800 -0.037 0.000 5.446 271 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 271 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 271 G CA 0.000 nan 45.100 nan 0.000 0.502 271 G HN 0.000 nan 8.290 nan 0.000 0.925