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 2qsu_1_B DATA FIRST_RESID 24 DATA SEQUENCE RPISSVVFVI AMQAEALPLV NKFGLSETTD SPLGKGLPWV LYHGVHKDLR DATA SEQUENCE INVVCPGRDA ALGIDSVGTV PASLITFASI QALKPDIIIN AGTCGGFKVK DATA SEQUENCE GANIGDVFLV SDVVFHDRRI PIPMFDLYGV GLRQAFSTPN LLKELNLKIG DATA SEQUENCE RLSTGDSLDM STQDETLIIA NDATLKDMEG AAVAYVADLL KIPVVFLKAV DATA SEQUENCE TDLVDGDKPT AEEFLQNLTV VTAALEGTAT KVINFINGRN LSDL 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 24 R HA 0.000 nan 4.340 nan 0.000 0.208 24 R C 0.000 176.287 176.300 -0.022 0.000 0.893 24 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 24 R CB 0.000 30.288 30.300 -0.019 0.000 0.687 25 P HA 0.433 nan 4.420 nan 0.000 0.271 25 P C -0.214 177.063 177.300 -0.038 0.000 1.218 25 P CA -0.543 62.539 63.100 -0.029 0.000 0.780 25 P CB 0.326 32.010 31.700 -0.027 0.000 0.901 26 I N 1.575 122.118 120.570 -0.045 0.000 2.683 26 I HA -0.095 4.074 4.170 -0.002 0.000 0.286 26 I C 1.396 177.484 176.117 -0.050 0.000 1.175 26 I CA 1.012 62.276 61.300 -0.061 0.000 1.429 26 I CB 0.342 38.300 38.000 -0.071 0.000 1.371 26 I HN 0.463 nan 8.210 nan 0.000 0.569 27 S N 2.117 117.785 115.700 -0.054 0.000 2.593 27 S HA 0.162 4.631 4.470 -0.002 0.000 0.235 27 S C 0.502 175.077 174.600 -0.042 0.000 1.059 27 S CA -0.311 57.865 58.200 -0.039 0.000 0.953 27 S CB 0.646 63.825 63.200 -0.034 0.000 0.897 27 S HN 0.528 nan 8.310 nan 0.000 0.507 28 S N 0.797 116.459 115.700 -0.065 0.000 2.733 28 S HA 0.674 5.142 4.470 -0.002 0.000 0.294 28 S C -1.370 173.163 174.600 -0.112 0.000 1.149 28 S CA -0.475 57.682 58.200 -0.071 0.000 1.034 28 S CB 1.626 64.787 63.200 -0.064 0.000 1.015 28 S HN 0.536 nan 8.310 nan 0.000 0.486 29 V N 5.968 125.807 119.914 -0.125 0.000 2.555 29 V HA 0.809 4.928 4.120 -0.002 0.000 0.302 29 V C -1.077 174.902 176.094 -0.191 0.000 1.038 29 V CA -0.340 61.837 62.300 -0.205 0.000 0.887 29 V CB 1.867 33.521 31.823 -0.281 0.000 0.991 29 V HN 0.672 nan 8.190 nan 0.000 0.434 30 V N 7.348 127.119 119.914 -0.238 0.000 2.409 30 V HA 0.493 4.611 4.120 -0.002 0.000 0.291 30 V C -0.519 175.418 176.094 -0.261 0.000 1.020 30 V CA -0.470 61.736 62.300 -0.157 0.000 0.848 30 V CB 1.457 33.215 31.823 -0.108 0.000 0.990 30 V HN 0.769 nan 8.190 nan 0.000 0.430 31 F N 3.723 123.633 119.950 -0.068 0.000 2.420 31 F HA 0.426 4.951 4.527 -0.004 0.000 0.352 31 F C 0.382 176.158 175.800 -0.040 0.000 1.108 31 F CA -0.301 57.664 58.000 -0.058 0.000 1.162 31 F CB 1.466 40.441 39.000 -0.042 0.000 1.118 31 F HN 0.179 nan 8.300 nan 0.000 0.510 32 V N 6.252 126.230 119.914 0.106 0.000 2.333 32 V HA 0.374 4.493 4.120 -0.002 0.000 0.274 32 V C -0.009 176.152 176.094 0.111 0.000 1.028 32 V CA -0.520 61.818 62.300 0.064 0.000 0.851 32 V CB 0.845 32.666 31.823 -0.003 0.000 1.000 32 V HN 0.517 nan 8.190 nan 0.000 0.456 33 I N 3.453 124.085 120.570 0.104 0.000 2.447 33 I HA 0.478 4.646 4.170 -0.002 0.000 0.287 33 I C 1.023 177.188 176.117 0.080 0.000 1.023 33 I CA -0.445 60.914 61.300 0.099 0.000 1.083 33 I CB 2.145 40.198 38.000 0.087 0.000 1.245 33 I HN 0.605 nan 8.210 nan 0.000 0.434 34 A N 6.918 129.787 122.820 0.082 0.000 1.970 34 A HA 0.241 4.560 4.320 -0.002 0.000 0.216 34 A C 0.896 178.531 177.584 0.085 0.000 1.170 34 A CA 0.970 53.053 52.037 0.077 0.000 0.645 34 A CB 0.071 19.122 19.000 0.086 0.000 0.816 34 A HN 0.644 nan 8.150 nan 0.000 0.447 35 M N -0.932 118.720 119.600 0.087 0.000 2.311 35 M HA 0.235 4.713 4.480 -0.002 0.000 0.325 35 M C 0.629 176.970 176.300 0.068 0.000 1.061 35 M CA -0.566 54.781 55.300 0.079 0.000 0.957 35 M CB 2.051 34.699 32.600 0.080 0.000 1.646 35 M HN 0.279 nan 8.290 nan 0.000 0.434 36 Q N 3.107 122.952 119.800 0.075 0.000 2.103 36 Q HA -0.238 4.100 4.340 -0.002 0.000 0.213 36 Q C 1.791 177.805 176.000 0.024 0.000 1.008 36 Q CA 3.277 59.123 55.803 0.072 0.000 0.879 36 Q CB -0.203 28.583 28.738 0.079 0.000 0.946 36 Q HN 0.906 nan 8.270 nan 0.000 0.413 37 A N -0.127 122.699 122.820 0.011 0.000 2.024 37 A HA -0.222 4.096 4.320 -0.002 0.000 0.220 37 A C 1.852 179.425 177.584 -0.018 0.000 1.164 37 A CA 1.776 53.805 52.037 -0.014 0.000 0.643 37 A CB -0.572 18.411 19.000 -0.029 0.000 0.806 37 A HN 0.631 nan 8.150 nan 0.000 0.451 38 E N -0.589 119.612 120.200 0.001 0.000 2.216 38 E HA 0.062 4.410 4.350 -0.002 0.000 0.192 38 E C 2.106 178.680 176.600 -0.044 0.000 0.988 38 E CA 0.676 57.075 56.400 -0.001 0.000 0.834 38 E CB -0.135 29.588 29.700 0.038 0.000 0.772 38 E HN 0.642 nan 8.360 nan 0.000 0.479 39 A N 0.763 123.552 122.820 -0.052 0.000 1.911 39 A HA -0.012 4.306 4.320 -0.002 0.000 0.212 39 A C 2.050 179.511 177.584 -0.205 0.000 1.189 39 A CA 0.237 52.207 52.037 -0.113 0.000 0.639 39 A CB -0.337 18.634 19.000 -0.049 0.000 0.839 39 A HN 0.171 nan 8.150 nan 0.000 0.449 40 L N 0.532 121.650 121.223 -0.174 0.000 2.012 40 L HA -0.072 4.267 4.340 -0.002 0.000 0.210 40 L C -0.776 175.991 176.870 -0.171 0.000 1.073 40 L CA 2.257 56.973 54.840 -0.206 0.000 0.748 40 L CB -0.987 41.001 42.059 -0.118 0.000 0.891 40 L HN 0.160 nan 8.230 nan 0.000 0.431 41 P HA -0.226 nan 4.420 nan 0.000 0.216 41 P C 2.056 179.283 177.300 -0.122 0.000 1.157 41 P CA 1.673 64.708 63.100 -0.108 0.000 0.880 41 P CB -0.032 31.617 31.700 -0.085 0.000 0.791 42 L N -1.589 119.549 121.223 -0.141 0.000 2.093 42 L HA -0.134 4.205 4.340 -0.002 0.000 0.208 42 L C 2.373 179.208 176.870 -0.057 0.000 1.085 42 L CA 1.040 55.817 54.840 -0.105 0.000 0.755 42 L CB -0.801 41.102 42.059 -0.260 0.000 0.904 42 L HN -0.136 nan 8.230 nan 0.000 0.435 43 V N 0.439 120.237 119.914 -0.192 0.000 2.233 43 V HA -0.361 3.758 4.120 -0.002 0.000 0.247 43 V C 1.993 178.023 176.094 -0.107 0.000 1.050 43 V CA 2.531 64.692 62.300 -0.231 0.000 1.010 43 V CB -0.754 30.737 31.823 -0.553 0.000 0.637 43 V HN 0.559 nan 8.190 nan 0.000 0.444 44 N N -0.092 118.535 118.700 -0.120 0.000 2.084 44 N HA -0.235 4.503 4.740 -0.002 0.000 0.190 44 N C 1.872 177.323 175.510 -0.099 0.000 1.030 44 N CA 1.288 54.285 53.050 -0.088 0.000 0.849 44 N CB -0.231 38.203 38.487 -0.087 0.000 1.012 44 N HN 0.329 nan 8.380 nan 0.000 0.423 45 K N 1.076 121.388 120.400 -0.147 0.000 2.074 45 K HA -0.100 4.218 4.320 -0.002 0.000 0.209 45 K C 0.833 177.177 176.600 -0.427 0.000 1.048 45 K CA 1.492 57.599 56.287 -0.300 0.000 0.926 45 K CB -0.242 32.026 32.500 -0.386 0.000 0.713 45 K HN 0.147 nan 8.250 nan 0.000 0.444 46 F N 0.147 120.058 119.950 -0.065 0.000 2.732 46 F HA 0.297 4.822 4.527 -0.002 0.000 0.303 46 F C 1.096 176.896 175.800 0.001 0.000 1.110 46 F CA 0.249 58.240 58.000 -0.015 0.000 1.355 46 F CB 0.139 39.118 39.000 -0.036 0.000 1.081 46 F HN 0.207 nan 8.300 nan 0.000 0.565 47 G N 2.057 110.901 108.800 0.072 0.000 2.393 47 G HA2 -0.305 3.653 3.960 -0.002 0.000 0.299 47 G HA3 -0.305 3.653 3.960 -0.002 0.000 0.299 47 G C 0.084 175.011 174.900 0.045 0.000 0.990 47 G CA -0.061 45.063 45.100 0.040 0.000 1.118 47 G HN 0.343 nan 8.290 nan 0.000 0.513 48 L N -0.119 121.133 121.223 0.048 0.000 2.418 48 L HA 0.553 4.892 4.340 -0.002 0.000 0.265 48 L C 0.770 177.646 176.870 0.011 0.000 1.143 48 L CA -0.567 54.284 54.840 0.019 0.000 0.809 48 L CB 1.386 43.489 42.059 0.073 0.000 1.124 48 L HN 0.192 nan 8.230 nan 0.000 0.456 49 S N 0.195 115.821 115.700 -0.123 0.000 2.509 49 S HA 0.208 4.677 4.470 -0.002 0.000 0.297 49 S C -0.425 174.228 174.600 0.089 0.000 1.118 49 S CA -0.749 57.410 58.200 -0.068 0.000 1.074 49 S CB 1.596 64.658 63.200 -0.231 0.000 1.038 49 S HN 0.500 nan 8.310 nan 0.000 0.498 50 E N 2.067 122.371 120.200 0.175 0.000 2.351 50 E HA 0.041 4.390 4.350 -0.002 0.000 0.266 50 E C -0.417 176.230 176.600 0.078 0.000 1.031 50 E CA 0.066 56.467 56.400 0.002 0.000 0.911 50 E CB 0.411 30.077 29.700 -0.057 0.000 0.986 50 E HN 0.466 nan 8.360 nan 0.000 0.446 51 T N 3.239 117.844 114.554 0.086 0.000 2.908 51 T HA -0.023 4.326 4.350 -0.002 0.000 0.301 51 T C 1.296 175.996 174.700 0.000 0.000 1.019 51 T CA 0.425 62.566 62.100 0.069 0.000 1.152 51 T CB 0.687 69.556 68.868 0.002 0.000 0.966 51 T HN 0.629 nan 8.240 nan 0.000 0.540 52 T N -1.575 112.982 114.554 0.005 0.000 3.001 52 T HA 0.036 4.384 4.350 -0.002 0.000 0.251 52 T C 1.193 175.885 174.700 -0.012 0.000 1.040 52 T CA 0.008 62.108 62.100 -0.000 0.000 0.985 52 T CB 0.187 69.064 68.868 0.015 0.000 1.011 52 T HN 0.649 nan 8.240 nan 0.000 0.509 53 D N 1.086 121.472 120.400 -0.023 0.000 2.349 53 D HA 0.098 4.737 4.640 -0.002 0.000 0.214 53 D C 0.214 176.502 176.300 -0.020 0.000 1.063 53 D CA -0.043 53.943 54.000 -0.024 0.000 0.847 53 D CB -0.340 40.440 40.800 -0.032 0.000 0.933 53 D HN 0.231 nan 8.370 nan 0.000 0.513 54 S N 1.412 117.103 115.700 -0.015 0.000 3.711 54 S HA -0.096 4.373 4.470 -0.002 0.000 0.374 54 S C -1.461 173.142 174.600 0.004 0.000 0.969 54 S CA 0.465 58.662 58.200 -0.005 0.000 1.198 54 S CB -0.844 62.342 63.200 -0.024 0.000 0.903 54 S HN 0.446 nan 8.310 nan 0.000 0.493 55 P HA -0.041 nan 4.420 nan 0.000 0.220 55 P C 1.293 178.618 177.300 0.042 0.000 1.148 55 P CA 0.795 63.902 63.100 0.012 0.000 0.803 55 P CB 0.004 31.703 31.700 -0.002 0.000 0.782 56 L N -1.760 119.518 121.223 0.092 0.000 2.418 56 L HA 0.255 4.594 4.340 -0.002 0.000 0.218 56 L C 1.107 178.038 176.870 0.101 0.000 1.125 56 L CA 0.616 55.559 54.840 0.171 0.000 0.835 56 L CB -0.624 41.666 42.059 0.385 0.000 0.953 56 L HN 0.067 nan 8.230 nan 0.000 0.454 57 G N -0.718 108.086 108.800 0.005 0.000 2.270 57 G HA2 0.296 4.254 3.960 -0.002 0.000 0.295 57 G HA3 0.296 4.254 3.960 -0.002 0.000 0.295 57 G C -0.708 174.130 174.900 -0.102 0.000 1.732 57 G CA -0.489 44.571 45.100 -0.067 0.000 0.909 57 G HN -0.064 nan 8.290 nan 0.000 0.730 58 K N 0.088 120.443 120.400 -0.075 0.000 2.440 58 K HA 0.573 4.892 4.320 -0.002 0.000 0.275 58 K C 1.581 178.112 176.600 -0.116 0.000 1.082 58 K CA 1.197 57.438 56.287 -0.077 0.000 1.135 58 K CB 0.077 32.545 32.500 -0.053 0.000 0.864 58 K HN 2.748 nan 8.250 nan 0.000 0.479 59 G N 1.054 109.781 108.800 -0.122 0.000 2.148 59 G HA2 -0.148 3.810 3.960 -0.002 0.000 0.203 59 G HA3 -0.148 3.810 3.960 -0.002 0.000 0.203 59 G C 0.061 174.853 174.900 -0.178 0.000 0.993 59 G CA 0.042 45.069 45.100 -0.121 0.000 0.661 59 G HN 0.763 nan 8.290 nan 0.000 0.518 60 L N 0.127 121.187 121.223 -0.272 0.000 2.416 60 L HA 0.563 4.902 4.340 -0.002 0.000 0.262 60 L C -0.577 176.134 176.870 -0.266 0.000 1.093 60 L CA -2.012 52.565 54.840 -0.438 0.000 0.801 60 L CB 0.803 42.283 42.059 -0.964 0.000 1.191 60 L HN -0.071 nan 8.230 nan 0.000 0.459 61 P HA 0.012 nan 4.420 nan 0.000 0.255 61 P C -0.472 176.939 177.300 0.186 0.000 1.248 61 P CA -0.077 63.031 63.100 0.013 0.000 0.807 61 P CB 0.136 31.879 31.700 0.072 0.000 1.150 62 W N 1.011 122.322 121.300 0.018 0.000 2.231 62 W HA 0.144 4.798 4.660 -0.011 0.000 0.341 62 W C 0.291 176.805 176.519 -0.010 0.000 1.298 62 W CA -0.509 56.847 57.345 0.019 0.000 1.266 62 W CB -0.199 29.277 29.460 0.027 0.000 1.172 62 W HN -0.310 nan 8.180 nan 0.000 0.568 63 V N 5.146 125.182 119.914 0.203 0.000 2.555 63 V HA 0.491 4.610 4.120 -0.002 0.000 0.302 63 V C -0.703 175.369 176.094 -0.036 0.000 1.038 63 V CA -1.051 61.263 62.300 0.023 0.000 0.887 63 V CB 1.566 33.397 31.823 0.012 0.000 0.991 63 V HN 0.281 nan 8.190 nan 0.000 0.434 64 L N 5.552 126.660 121.223 -0.192 0.000 2.438 64 L HA 0.648 4.986 4.340 -0.002 0.000 0.270 64 L C -1.554 175.171 176.870 -0.242 0.000 0.972 64 L CA -0.160 54.620 54.840 -0.100 0.000 0.831 64 L CB 1.750 43.818 42.059 0.015 0.000 1.273 64 L HN 0.555 nan 8.230 nan 0.000 0.405 65 Y N 3.293 123.668 120.300 0.124 0.000 2.377 65 Y HA 0.660 5.208 4.550 -0.003 0.000 0.339 65 Y C -0.180 175.813 175.900 0.155 0.000 1.011 65 Y CA -0.526 57.646 58.100 0.120 0.000 1.093 65 Y CB 1.567 40.062 38.460 0.059 0.000 1.201 65 Y HN 0.751 nan 8.280 nan 0.000 0.455 66 H N -0.285 118.896 119.070 0.185 0.000 2.821 66 H HA 0.967 5.522 4.556 -0.003 0.000 0.373 66 H C -0.353 175.044 175.328 0.115 0.000 1.165 66 H CA -1.073 55.046 56.048 0.118 0.000 1.154 66 H CB 2.246 32.051 29.762 0.071 0.000 1.765 66 H HN 0.859 nan 8.280 nan 0.000 0.549 67 G N -0.246 108.613 108.800 0.099 0.000 2.427 67 G HA2 0.440 4.399 3.960 -0.002 0.000 0.306 67 G HA3 0.440 4.399 3.960 -0.002 0.000 0.306 67 G C -1.872 173.087 174.900 0.098 0.000 1.280 67 G CA -0.162 44.969 45.100 0.051 0.000 0.837 67 G HN 1.025 nan 8.290 nan 0.000 0.482 68 V N -0.770 119.204 119.914 0.100 0.000 2.891 68 V HA 0.641 4.759 4.120 -0.002 0.000 0.304 68 V C 0.336 176.525 176.094 0.157 0.000 1.171 68 V CA -0.187 62.175 62.300 0.102 0.000 0.943 68 V CB 1.858 33.726 31.823 0.075 0.000 1.037 68 V HN 1.164 nan 8.190 nan 0.000 0.427 69 H N 5.208 124.308 119.070 0.050 0.000 2.348 69 H HA 0.480 5.035 4.556 -0.002 0.000 0.313 69 H C 1.325 176.709 175.328 0.093 0.000 1.051 69 H CA 1.812 57.925 56.048 0.109 0.000 1.420 69 H CB 0.624 30.440 29.762 0.090 0.000 1.484 69 H HN 0.589 nan 8.280 nan 0.000 0.609 70 K N -1.016 119.355 120.400 -0.048 0.000 2.720 70 K HA 0.139 4.458 4.320 -0.002 0.000 0.231 70 K C 0.863 177.454 176.600 -0.015 0.000 1.638 70 K CA 0.426 56.654 56.287 -0.098 0.000 0.935 70 K CB 0.026 32.461 32.500 -0.108 0.000 1.982 70 K HN -0.005 nan 8.250 nan 0.000 0.400 71 D N 1.033 121.439 120.400 0.010 0.000 2.354 71 D HA 0.179 4.817 4.640 -0.002 0.000 0.209 71 D C 0.134 176.445 176.300 0.018 0.000 1.015 71 D CA 0.367 54.372 54.000 0.009 0.000 0.867 71 D CB 0.443 41.244 40.800 0.002 0.000 0.933 71 D HN 0.020 nan 8.370 nan 0.000 0.520 72 L N 1.050 122.299 121.223 0.044 0.000 2.295 72 L HA 0.359 4.698 4.340 -0.002 0.000 0.285 72 L C 0.604 177.493 176.870 0.032 0.000 1.035 72 L CA -0.722 54.136 54.840 0.030 0.000 0.806 72 L CB 1.877 43.955 42.059 0.032 0.000 1.214 72 L HN -0.240 nan 8.230 nan 0.000 0.426 73 R N 3.809 124.316 120.500 0.010 0.000 2.389 73 R HA 0.439 4.778 4.340 -0.002 0.000 0.295 73 R C -0.889 175.414 176.300 0.006 0.000 1.075 73 R CA -0.180 55.932 56.100 0.020 0.000 1.005 73 R CB 0.508 30.816 30.300 0.013 0.000 0.987 73 R HN 0.539 nan 8.270 nan 0.000 0.452 74 I N 4.173 124.760 120.570 0.028 0.000 2.433 74 I HA 0.293 4.461 4.170 -0.002 0.000 0.292 74 I C -0.325 175.841 176.117 0.082 0.000 1.001 74 I CA -0.742 60.570 61.300 0.020 0.000 1.119 74 I CB 1.851 39.821 38.000 -0.051 0.000 1.289 74 I HN 0.513 nan 8.210 nan 0.000 0.438 75 N N 5.107 123.866 118.700 0.098 0.000 2.295 75 N HA 0.427 5.166 4.740 -0.002 0.000 0.293 75 N C -1.341 174.285 175.510 0.193 0.000 1.040 75 N CA -0.385 52.750 53.050 0.141 0.000 0.840 75 N CB 3.247 41.789 38.487 0.092 0.000 1.468 75 N HN 0.150 nan 8.380 nan 0.000 0.478 76 V N 2.223 122.278 119.914 0.235 0.000 2.350 76 V HA 0.292 4.410 4.120 -0.002 0.000 0.285 76 V C -0.109 176.133 176.094 0.248 0.000 1.014 76 V CA -0.719 61.737 62.300 0.259 0.000 0.831 76 V CB 1.758 33.701 31.823 0.200 0.000 1.000 76 V HN 0.360 nan 8.190 nan 0.000 0.433 77 V N 6.210 126.219 119.914 0.159 0.000 2.398 77 V HA 0.583 4.701 4.120 -0.002 0.000 0.286 77 V C -0.283 175.850 176.094 0.066 0.000 1.026 77 V CA -0.068 62.286 62.300 0.089 0.000 0.868 77 V CB 1.281 33.107 31.823 0.004 0.000 0.982 77 V HN 1.032 nan 8.190 nan 0.000 0.443 78 C N 7.736 127.083 119.300 0.077 0.000 2.561 78 C HA 0.538 4.997 4.460 -0.002 0.000 0.319 78 C C -1.434 173.571 174.990 0.025 0.000 1.198 78 C CA -0.999 58.059 59.018 0.067 0.000 1.665 78 C CB 2.119 29.949 27.740 0.149 0.000 2.258 78 C HN 0.764 nan 8.230 nan 0.000 0.493 79 P HA 0.148 nan 4.420 nan 0.000 0.241 79 P C 0.720 178.189 177.300 0.281 0.000 1.191 79 P CA 1.497 64.617 63.100 0.033 0.000 0.771 79 P CB 0.042 31.748 31.700 0.010 0.000 0.929 80 G N 0.443 109.363 108.800 0.199 0.000 2.796 80 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.571 80 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.571 80 G C -0.843 174.145 174.900 0.146 0.000 1.370 80 G CA -0.755 44.458 45.100 0.187 0.000 0.856 80 G HN 0.443 nan 8.290 nan 0.000 0.538 81 R N 0.358 120.926 120.500 0.113 0.000 2.347 81 R HA 0.316 4.655 4.340 -0.002 0.000 0.304 81 R C 0.243 176.593 176.300 0.083 0.000 1.072 81 R CA 0.050 56.201 56.100 0.085 0.000 0.980 81 R CB 0.209 30.548 30.300 0.065 0.000 0.986 81 R HN 0.646 nan 8.270 nan 0.000 0.448 82 D N 3.184 123.630 120.400 0.077 0.000 2.472 82 D HA -0.037 4.602 4.640 -0.002 0.000 0.248 82 D C 1.032 177.360 176.300 0.047 0.000 1.174 82 D CA 0.590 54.630 54.000 0.067 0.000 0.883 82 D CB 1.118 41.955 40.800 0.062 0.000 1.149 82 D HN 0.578 nan 8.370 nan 0.000 0.488 83 A N 4.064 126.906 122.820 0.037 0.000 1.940 83 A HA -0.107 4.211 4.320 -0.002 0.000 0.219 83 A C 2.120 179.715 177.584 0.019 0.000 1.176 83 A CA 1.964 54.013 52.037 0.020 0.000 0.631 83 A CB -0.792 18.212 19.000 0.006 0.000 0.814 83 A HN 0.696 nan 8.150 nan 0.000 0.446 84 A N -1.153 121.680 122.820 0.022 0.000 1.898 84 A HA 0.232 4.550 4.320 -0.002 0.000 0.214 84 A C 1.978 179.575 177.584 0.022 0.000 1.183 84 A CA 1.426 53.475 52.037 0.019 0.000 0.622 84 A CB -0.283 18.729 19.000 0.020 0.000 0.824 84 A HN 0.436 nan 8.150 nan 0.000 0.444 85 L N -2.150 119.090 121.223 0.028 0.000 2.672 85 L HA 0.321 4.660 4.340 -0.002 0.000 0.236 85 L C 1.483 178.370 176.870 0.028 0.000 1.092 85 L CA 0.609 55.466 54.840 0.027 0.000 0.887 85 L CB 0.424 42.502 42.059 0.031 0.000 1.168 85 L HN 0.533 nan 8.230 nan 0.000 0.502 86 G N 1.606 110.425 108.800 0.032 0.000 2.160 86 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.251 86 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.251 86 G C 0.028 174.949 174.900 0.035 0.000 1.008 86 G CA 0.683 45.802 45.100 0.032 0.000 0.724 86 G HN 0.357 nan 8.290 nan 0.000 0.514 87 I N -4.115 116.481 120.570 0.042 0.000 3.206 87 I HA 0.703 4.871 4.170 -0.002 0.000 0.313 87 I C -0.131 176.022 176.117 0.060 0.000 1.103 87 I CA -1.983 59.344 61.300 0.044 0.000 0.985 87 I CB 0.858 38.881 38.000 0.038 0.000 1.240 87 I HN -0.131 nan 8.210 nan 0.000 0.464 88 D N 1.784 122.221 120.400 0.062 0.000 2.458 88 D HA 0.063 4.702 4.640 -0.002 0.000 0.243 88 D C -0.299 176.053 176.300 0.087 0.000 1.146 88 D CA 0.412 54.459 54.000 0.078 0.000 0.877 88 D CB 0.900 41.745 40.800 0.075 0.000 1.176 88 D HN 0.522 nan 8.370 nan 0.000 0.461 89 S N 1.732 117.493 115.700 0.102 0.000 3.919 89 S HA 0.159 4.628 4.470 -0.002 0.000 0.245 89 S C 0.748 175.406 174.600 0.096 0.000 1.344 89 S CA -0.767 57.498 58.200 0.108 0.000 0.896 89 S CB -0.249 63.039 63.200 0.146 0.000 1.557 89 S HN 0.328 nan 8.310 nan 0.000 0.468 90 V N 0.534 120.501 119.914 0.089 0.000 3.489 90 V HA 0.947 5.066 4.120 -0.002 0.000 0.297 90 V C 0.851 176.991 176.094 0.076 0.000 1.071 90 V CA 0.224 62.575 62.300 0.085 0.000 1.074 90 V CB -0.338 31.543 31.823 0.097 0.000 1.188 90 V HN 0.880 nan 8.190 nan 0.000 0.458 91 G N 1.130 109.972 108.800 0.070 0.000 2.685 91 G HA2 -0.085 3.873 3.960 -0.002 0.000 0.387 91 G HA3 -0.085 3.873 3.960 -0.002 0.000 0.387 91 G C 0.438 175.377 174.900 0.066 0.000 1.324 91 G CA 0.548 45.686 45.100 0.064 0.000 0.878 91 G HN 2.115 nan 8.290 nan 0.000 0.527 92 T N -2.326 112.272 114.554 0.072 0.000 2.812 92 T HA 0.033 4.382 4.350 -0.002 0.000 0.264 92 T C 2.395 177.144 174.700 0.083 0.000 1.042 92 T CA 2.536 64.693 62.100 0.095 0.000 1.140 92 T CB -0.352 68.601 68.868 0.141 0.000 0.870 92 T HN 1.073 nan 8.240 nan 0.000 0.445 93 V N 3.045 123.000 119.914 0.068 0.000 2.237 93 V HA -0.055 4.064 4.120 -0.002 0.000 0.245 93 V C -0.077 176.063 176.094 0.078 0.000 1.046 93 V CA 1.761 64.103 62.300 0.070 0.000 1.007 93 V CB -1.575 30.287 31.823 0.064 0.000 0.638 93 V HN 0.361 nan 8.190 nan 0.000 0.445 94 P HA -0.233 nan 4.420 nan 0.000 0.214 94 P C 1.769 179.038 177.300 -0.051 0.000 1.169 94 P CA 2.369 65.505 63.100 0.060 0.000 0.908 94 P CB -0.277 31.473 31.700 0.083 0.000 0.791 95 A N 0.057 122.869 122.820 -0.013 0.000 1.896 95 A HA -0.318 4.000 4.320 -0.002 0.000 0.220 95 A C 2.512 180.085 177.584 -0.019 0.000 1.206 95 A CA 3.270 55.295 52.037 -0.019 0.000 0.647 95 A CB -1.887 17.136 19.000 0.039 0.000 0.828 95 A HN 0.369 nan 8.150 nan 0.000 0.455 96 S N -0.471 115.252 115.700 0.039 0.000 2.383 96 S HA -0.065 4.404 4.470 -0.002 0.000 0.227 96 S C 1.966 176.605 174.600 0.065 0.000 1.026 96 S CA 1.315 59.568 58.200 0.088 0.000 0.981 96 S CB -0.650 62.633 63.200 0.138 0.000 0.818 96 S HN 0.462 nan 8.310 nan 0.000 0.472 97 L N 1.719 122.949 121.223 0.012 0.000 1.994 97 L HA -0.061 4.278 4.340 -0.002 0.000 0.208 97 L C 2.767 179.501 176.870 -0.227 0.000 1.071 97 L CA 2.028 56.870 54.840 0.005 0.000 0.745 97 L CB -0.806 41.339 42.059 0.144 0.000 0.892 97 L HN 0.499 nan 8.230 nan 0.000 0.431 98 I N -3.323 116.890 120.570 -0.596 0.000 2.454 98 I HA -0.196 3.973 4.170 -0.002 0.000 0.254 98 I C 2.257 178.230 176.117 -0.240 0.000 1.156 98 I CA 1.458 62.356 61.300 -0.671 0.000 1.433 98 I CB -0.798 36.742 38.000 -0.767 0.000 1.082 98 I HN 0.138 nan 8.210 nan 0.000 0.432 99 T N 1.362 115.852 114.554 -0.106 0.000 2.770 99 T HA -0.120 4.228 4.350 -0.002 0.000 0.263 99 T C 1.521 176.233 174.700 0.020 0.000 1.039 99 T CA 1.869 63.949 62.100 -0.033 0.000 1.142 99 T CB -0.469 68.407 68.868 0.013 0.000 0.868 99 T HN 0.508 nan 8.240 nan 0.000 0.435 100 F N 2.207 122.122 119.950 -0.058 0.000 2.113 100 F HA 0.042 4.571 4.527 0.004 0.000 0.297 100 F C 2.427 178.226 175.800 -0.003 0.000 1.103 100 F CA 1.158 59.148 58.000 -0.016 0.000 1.248 100 F CB -0.603 38.413 39.000 0.025 0.000 0.999 100 F HN 0.126 nan 8.300 nan 0.000 0.475 101 A N -0.004 122.875 122.820 0.098 0.000 1.898 101 A HA -0.163 4.156 4.320 -0.002 0.000 0.216 101 A C 2.360 179.902 177.584 -0.071 0.000 1.181 101 A CA 2.079 54.142 52.037 0.043 0.000 0.620 101 A CB -1.437 17.760 19.000 0.329 0.000 0.819 101 A HN 0.545 nan 8.150 nan 0.000 0.442 102 S N -0.018 115.640 115.700 -0.069 0.000 2.383 102 S HA -0.089 4.380 4.470 -0.002 0.000 0.227 102 S C 1.880 176.414 174.600 -0.110 0.000 1.026 102 S CA 1.260 59.419 58.200 -0.068 0.000 0.981 102 S CB -0.740 62.424 63.200 -0.059 0.000 0.818 102 S HN 0.447 nan 8.310 nan 0.000 0.472 103 I N 1.546 122.025 120.570 -0.150 0.000 2.208 103 I HA -0.193 3.975 4.170 -0.002 0.000 0.245 103 I C 2.949 178.946 176.117 -0.200 0.000 1.097 103 I CA 1.374 62.572 61.300 -0.169 0.000 1.363 103 I CB -0.346 37.551 38.000 -0.172 0.000 1.051 103 I HN 0.314 nan 8.210 nan 0.000 0.413 104 Q N 0.337 119.956 119.800 -0.301 0.000 2.119 104 Q HA -0.086 4.253 4.340 -0.002 0.000 0.201 104 Q C 2.396 178.299 176.000 -0.161 0.000 0.972 104 Q CA 1.701 57.332 55.803 -0.288 0.000 0.847 104 Q CB -0.416 28.043 28.738 -0.464 0.000 0.903 104 Q HN 0.575 nan 8.270 nan 0.000 0.433 105 A N 0.353 123.099 122.820 -0.123 0.000 1.872 105 A HA -0.039 4.280 4.320 -0.002 0.000 0.214 105 A C 2.039 179.585 177.584 -0.063 0.000 1.187 105 A CA 0.985 52.982 52.037 -0.068 0.000 0.614 105 A CB -0.367 18.613 19.000 -0.032 0.000 0.826 105 A HN 0.308 nan 8.150 nan 0.000 0.442 106 L N -2.569 118.612 121.223 -0.070 0.000 2.556 106 L HA 0.181 4.520 4.340 -0.002 0.000 0.226 106 L C 0.161 176.991 176.870 -0.067 0.000 1.089 106 L CA -0.104 54.701 54.840 -0.058 0.000 0.864 106 L CB 0.006 42.037 42.059 -0.046 0.000 1.067 106 L HN 0.114 nan 8.230 nan 0.000 0.477 107 K N 0.966 121.315 120.400 -0.085 0.000 3.730 107 K HA -0.150 4.168 4.320 -0.002 0.000 0.276 107 K C -2.259 174.288 176.600 -0.087 0.000 0.904 107 K CA 0.095 56.329 56.287 -0.088 0.000 0.741 107 K CB -1.233 31.222 32.500 -0.075 0.000 1.542 107 K HN 0.235 nan 8.250 nan 0.000 0.446 108 P HA 0.060 nan 4.420 nan 0.000 0.274 108 P C 0.015 177.238 177.300 -0.129 0.000 1.237 108 P CA -0.208 62.824 63.100 -0.112 0.000 0.793 108 P CB 0.811 32.433 31.700 -0.130 0.000 0.977 109 D N 0.329 120.646 120.400 -0.138 0.000 2.183 109 D HA 0.052 4.691 4.640 -0.002 0.000 0.203 109 D C 0.791 176.958 176.300 -0.221 0.000 0.969 109 D CA 1.300 55.204 54.000 -0.160 0.000 0.842 109 D CB 0.472 41.186 40.800 -0.145 0.000 0.957 109 D HN 0.332 nan 8.370 nan 0.000 0.484 110 I N 0.137 120.568 120.570 -0.232 0.000 2.918 110 I HA 0.174 4.342 4.170 -0.002 0.000 0.301 110 I C -1.800 174.147 176.117 -0.283 0.000 1.312 110 I CA -0.764 60.363 61.300 -0.288 0.000 1.007 110 I CB 2.462 40.273 38.000 -0.315 0.000 1.281 110 I HN -0.351 nan 8.210 nan 0.000 0.440 111 I N 7.002 127.392 120.570 -0.300 0.000 2.493 111 I HA 0.471 4.640 4.170 -0.002 0.000 0.298 111 I C -0.469 175.405 176.117 -0.405 0.000 0.998 111 I CA -0.561 60.547 61.300 -0.320 0.000 1.137 111 I CB 1.602 39.445 38.000 -0.261 0.000 1.310 111 I HN 0.399 nan 8.210 nan 0.000 0.445 112 I N 4.975 125.253 120.570 -0.487 0.000 2.410 112 I HA 0.280 4.449 4.170 -0.002 0.000 0.286 112 I C 0.184 176.143 176.117 -0.264 0.000 1.009 112 I CA -0.450 60.565 61.300 -0.475 0.000 1.111 112 I CB 1.705 39.262 38.000 -0.737 0.000 1.262 112 I HN 0.552 nan 8.210 nan 0.000 0.443 113 N N 5.697 124.244 118.700 -0.255 0.000 2.414 113 N HA 0.553 5.292 4.740 -0.002 0.000 0.256 113 N C -0.953 174.643 175.510 0.143 0.000 1.029 113 N CA -0.152 52.884 53.050 -0.024 0.000 0.948 113 N CB 1.143 39.635 38.487 0.008 0.000 1.102 113 N HN 0.749 nan 8.380 nan 0.000 0.496 114 A N 2.707 125.655 122.820 0.213 0.000 2.355 114 A HA 0.848 5.167 4.320 -0.002 0.000 0.317 114 A C -0.041 177.635 177.584 0.154 0.000 1.094 114 A CA -0.436 51.730 52.037 0.215 0.000 0.764 114 A CB 1.652 20.811 19.000 0.265 0.000 1.230 114 A HN 0.775 nan 8.150 nan 0.000 0.448 115 G N -0.071 108.812 108.800 0.138 0.000 2.356 115 G HA2 0.599 4.558 3.960 -0.002 0.000 0.294 115 G HA3 0.599 4.558 3.960 -0.002 0.000 0.294 115 G C -0.438 174.529 174.900 0.111 0.000 1.423 115 G CA 0.167 45.337 45.100 0.117 0.000 0.806 115 G HN 1.390 nan 8.290 nan 0.000 0.527 116 T N -2.353 112.275 114.554 0.123 0.000 2.882 116 T HA 0.667 5.016 4.350 -0.002 0.000 0.287 116 T C 0.622 175.336 174.700 0.024 0.000 1.014 116 T CA 0.271 62.441 62.100 0.117 0.000 1.049 116 T CB 0.838 69.855 68.868 0.248 0.000 1.001 116 T HN 2.136 nan 8.240 nan 0.000 0.525 117 C N -0.343 118.924 119.300 -0.057 0.000 3.314 117 C HA 0.942 5.400 4.460 -0.002 0.000 0.344 117 C C 0.476 175.337 174.990 -0.216 0.000 1.461 117 C CA -0.653 58.269 59.018 -0.161 0.000 1.249 117 C CB 0.909 28.583 27.740 -0.110 0.000 1.632 117 C HN 1.281 nan 8.230 nan 0.000 0.452 118 G N -0.367 108.278 108.800 -0.259 0.000 2.425 118 G HA2 0.692 4.650 3.960 -0.002 0.000 0.302 118 G HA3 0.692 4.650 3.960 -0.002 0.000 0.302 118 G C -0.119 174.600 174.900 -0.302 0.000 1.159 118 G CA 0.089 45.015 45.100 -0.291 0.000 0.865 118 G HN 1.721 nan 8.290 nan 0.000 0.515 119 G N -0.828 107.769 108.800 -0.338 0.000 2.574 119 G HA2 0.573 4.532 3.960 -0.002 0.000 0.299 119 G HA3 0.573 4.532 3.960 -0.002 0.000 0.299 119 G C -1.357 173.288 174.900 -0.426 0.000 1.298 119 G CA -0.792 44.119 45.100 -0.315 0.000 0.952 119 G HN 0.394 nan 8.290 nan 0.000 0.477 120 F N 0.889 120.761 119.950 -0.130 0.000 2.411 120 F HA 0.365 4.890 4.527 -0.004 0.000 0.355 120 F C 1.669 177.443 175.800 -0.043 0.000 1.117 120 F CA -0.604 57.347 58.000 -0.082 0.000 1.139 120 F CB 2.347 41.296 39.000 -0.085 0.000 1.120 120 F HN 0.602 nan 8.300 nan 0.000 0.493 121 K N 2.220 122.670 120.400 0.084 0.000 2.097 121 K HA -0.114 4.205 4.320 -0.002 0.000 0.205 121 K C 1.661 178.315 176.600 0.090 0.000 1.050 121 K CA 1.671 57.998 56.287 0.066 0.000 0.938 121 K CB -0.009 32.509 32.500 0.030 0.000 0.718 121 K HN 0.595 nan 8.250 nan 0.000 0.442 122 V N -1.290 118.692 119.914 0.112 0.000 3.141 122 V HA 0.008 4.126 4.120 -0.002 0.000 0.265 122 V C 1.284 177.422 176.094 0.074 0.000 1.126 122 V CA 1.047 63.395 62.300 0.080 0.000 1.141 122 V CB -0.285 31.579 31.823 0.068 0.000 0.743 122 V HN 0.133 nan 8.190 nan 0.000 0.492 123 K N 0.886 121.349 120.400 0.106 0.000 2.404 123 K HA 0.348 4.666 4.320 -0.002 0.000 0.194 123 K C 1.552 178.222 176.600 0.118 0.000 1.023 123 K CA 0.686 57.025 56.287 0.087 0.000 1.094 123 K CB 0.406 32.957 32.500 0.085 0.000 0.841 123 K HN 0.823 nan 8.250 nan 0.000 0.523 124 G N 0.904 109.777 108.800 0.122 0.000 2.175 124 G HA2 -0.269 3.689 3.960 -0.002 0.000 0.244 124 G HA3 -0.269 3.689 3.960 -0.002 0.000 0.244 124 G C 0.302 175.335 174.900 0.221 0.000 0.982 124 G CA 0.121 45.305 45.100 0.140 0.000 0.641 124 G HN 0.484 nan 8.290 nan 0.000 0.527 125 A N -0.049 122.918 122.820 0.244 0.000 2.425 125 A HA 0.660 4.978 4.320 -0.002 0.000 0.249 125 A C 0.286 177.971 177.584 0.169 0.000 1.084 125 A CA 0.168 52.386 52.037 0.303 0.000 0.781 125 A CB 0.356 19.397 19.000 0.068 0.000 1.019 125 A HN 0.385 nan 8.150 nan 0.000 0.490 126 N N 0.682 119.491 118.700 0.181 0.000 2.284 126 N HA 0.317 5.056 4.740 -0.002 0.000 0.289 126 N C -0.745 174.819 175.510 0.090 0.000 1.179 126 N CA -0.685 52.423 53.050 0.096 0.000 0.774 126 N CB 1.220 39.749 38.487 0.071 0.000 1.548 126 N HN 0.426 nan 8.380 nan 0.000 0.473 127 I N 1.325 121.926 120.570 0.052 0.000 2.906 127 I HA -0.043 4.126 4.170 -0.002 0.000 0.302 127 I C 1.749 177.899 176.117 0.056 0.000 1.220 127 I CA 1.424 62.752 61.300 0.047 0.000 1.441 127 I CB -0.871 37.147 38.000 0.031 0.000 1.336 127 I HN 0.929 nan 8.210 nan 0.000 0.565 128 G N 5.144 113.983 108.800 0.064 0.000 2.234 128 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.235 128 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.235 128 G C 0.131 175.071 174.900 0.066 0.000 0.997 128 G CA -0.248 44.885 45.100 0.056 0.000 0.623 128 G HN 0.533 nan 8.290 nan 0.000 0.514 129 D N 0.834 121.296 120.400 0.103 0.000 2.390 129 D HA 0.449 5.087 4.640 -0.002 0.000 0.249 129 D C 0.464 176.861 176.300 0.162 0.000 1.144 129 D CA 0.235 54.296 54.000 0.103 0.000 0.880 129 D CB 1.648 42.576 40.800 0.214 0.000 1.182 129 D HN 0.223 nan 8.370 nan 0.000 0.451 130 V N 4.350 124.305 119.914 0.067 0.000 2.311 130 V HA 0.251 4.370 4.120 -0.002 0.000 0.275 130 V C -0.034 176.106 176.094 0.077 0.000 1.022 130 V CA -0.765 61.607 62.300 0.119 0.000 0.830 130 V CB -0.102 31.765 31.823 0.074 0.000 1.012 130 V HN 0.281 nan 8.190 nan 0.000 0.452 131 F N 4.036 124.006 119.950 0.034 0.000 2.384 131 F HA 0.470 4.997 4.527 -0.000 0.000 0.338 131 F C 0.335 176.166 175.800 0.052 0.000 1.103 131 F CA -0.473 57.547 58.000 0.033 0.000 1.157 131 F CB 1.115 40.131 39.000 0.027 0.000 1.167 131 F HN 0.269 nan 8.300 nan 0.000 0.529 132 L N 2.544 123.877 121.223 0.184 0.000 2.475 132 L HA 0.458 4.796 4.340 -0.002 0.000 0.250 132 L C -0.525 176.480 176.870 0.224 0.000 1.224 132 L CA -0.111 54.834 54.840 0.175 0.000 0.821 132 L CB 0.857 42.972 42.059 0.093 0.000 1.141 132 L HN 0.317 nan 8.230 nan 0.000 0.494 133 V N 1.130 121.164 119.914 0.199 0.000 2.577 133 V HA 0.298 4.416 4.120 -0.002 0.000 0.303 133 V C 0.551 176.708 176.094 0.105 0.000 1.042 133 V CA 0.172 62.545 62.300 0.121 0.000 0.872 133 V CB 1.708 33.540 31.823 0.014 0.000 0.998 133 V HN 0.976 nan 8.190 nan 0.000 0.423 134 S N 3.139 118.869 115.700 0.051 0.000 2.336 134 S HA 0.067 4.535 4.470 -0.002 0.000 0.216 134 S C 0.353 174.964 174.600 0.019 0.000 1.032 134 S CA 0.900 59.122 58.200 0.038 0.000 0.973 134 S CB -0.042 63.171 63.200 0.022 0.000 0.888 134 S HN 0.899 nan 8.310 nan 0.000 0.455 135 D N -0.987 119.394 120.400 -0.032 0.000 2.626 135 D HA 0.675 5.314 4.640 -0.002 0.000 0.278 135 D C -1.537 174.666 176.300 -0.162 0.000 1.211 135 D CA -0.875 53.087 54.000 -0.063 0.000 0.903 135 D CB 1.593 42.375 40.800 -0.031 0.000 1.408 135 D HN 0.159 nan 8.370 nan 0.000 0.454 136 V N -0.211 119.592 119.914 -0.185 0.000 2.841 136 V HA 0.756 4.874 4.120 -0.002 0.000 0.310 136 V C -0.900 175.061 176.094 -0.221 0.000 1.090 136 V CA -0.509 61.618 62.300 -0.287 0.000 0.930 136 V CB 1.650 33.184 31.823 -0.483 0.000 1.014 136 V HN 0.898 nan 8.190 nan 0.000 0.425 137 V N 2.823 122.601 119.914 -0.226 0.000 3.141 137 V HA 0.729 4.848 4.120 -0.002 0.000 0.312 137 V C -1.044 174.893 176.094 -0.262 0.000 1.157 137 V CA -0.993 61.204 62.300 -0.171 0.000 1.041 137 V CB 2.062 33.857 31.823 -0.047 0.000 1.071 137 V HN 0.625 nan 8.190 nan 0.000 0.441 138 F N 1.483 121.373 119.950 -0.099 0.000 2.399 138 F HA 0.614 5.145 4.527 0.006 0.000 0.334 138 F C 1.174 176.920 175.800 -0.090 0.000 1.097 138 F CA 0.108 58.012 58.000 -0.160 0.000 1.076 138 F CB 1.446 40.342 39.000 -0.172 0.000 1.162 138 F HN 0.915 nan 8.300 nan 0.000 0.495 139 H N -1.693 117.468 119.070 0.151 0.000 2.654 139 H HA 0.156 4.712 4.556 -0.001 0.000 0.264 139 H C 0.342 175.709 175.328 0.064 0.000 0.954 139 H CA 0.286 56.380 56.048 0.078 0.000 1.199 139 H CB -0.043 29.742 29.762 0.038 0.000 1.446 139 H HN 0.416 nan 8.280 nan 0.000 0.516 140 D N 1.061 121.469 120.400 0.013 0.000 2.559 140 D HA 0.079 4.717 4.640 -0.002 0.000 0.234 140 D C -0.073 176.199 176.300 -0.046 0.000 1.226 140 D CA -0.516 53.502 54.000 0.030 0.000 0.830 140 D CB -0.067 40.739 40.800 0.009 0.000 1.028 140 D HN 0.316 nan 8.370 nan 0.000 0.492 141 R N 1.016 121.475 120.500 -0.068 0.000 2.477 141 R HA 0.380 4.719 4.340 -0.002 0.000 0.285 141 R C -0.468 175.802 176.300 -0.051 0.000 1.415 141 R CA -0.535 55.483 56.100 -0.137 0.000 1.446 141 R CB 1.021 31.103 30.300 -0.364 0.000 1.110 141 R HN -0.077 nan 8.270 nan 0.000 0.590 142 R N 2.627 123.117 120.500 -0.017 0.000 2.204 142 R HA 0.387 4.725 4.340 -0.002 0.000 0.341 142 R C -0.243 176.062 176.300 0.009 0.000 1.035 142 R CA -0.233 55.873 56.100 0.010 0.000 0.887 142 R CB 0.849 31.157 30.300 0.012 0.000 1.114 142 R HN 0.355 nan 8.270 nan 0.000 0.473 143 I N 4.489 125.083 120.570 0.040 0.000 2.502 143 I HA 0.243 4.412 4.170 -0.002 0.000 0.276 143 I C -1.985 174.160 176.117 0.047 0.000 1.057 143 I CA -2.274 59.045 61.300 0.032 0.000 1.163 143 I CB 1.977 40.039 38.000 0.102 0.000 1.288 143 I HN 0.249 nan 8.210 nan 0.000 0.479 144 P HA 0.161 nan 4.420 nan 0.000 0.262 144 P C -0.405 176.903 177.300 0.013 0.000 1.647 144 P CA 0.783 63.892 63.100 0.014 0.000 0.865 144 P CB -0.399 31.298 31.700 -0.005 0.000 1.834 145 I N 0.534 121.135 120.570 0.052 0.000 2.569 145 I HA 0.353 4.522 4.170 -0.002 0.000 0.296 145 I C -2.318 173.914 176.117 0.192 0.000 1.028 145 I CA -3.372 57.982 61.300 0.089 0.000 1.082 145 I CB 2.445 40.450 38.000 0.009 0.000 1.264 145 I HN -0.275 nan 8.210 nan 0.000 0.429 146 P HA 0.028 nan 4.420 nan 0.000 0.264 146 P C 0.224 177.612 177.300 0.147 0.000 1.183 146 P CA 0.338 63.512 63.100 0.123 0.000 0.763 146 P CB 0.277 32.028 31.700 0.085 0.000 0.807 147 M N -0.092 119.559 119.600 0.085 0.000 2.896 147 M HA -0.231 4.247 4.480 -0.002 0.000 0.178 147 M C 0.758 177.039 176.300 -0.032 0.000 0.649 147 M CA 1.534 56.836 55.300 0.003 0.000 0.680 147 M CB -2.672 29.872 32.600 -0.093 0.000 2.457 147 M HN 0.327 nan 8.290 nan 0.000 0.277 148 F N 1.350 121.328 119.950 0.046 0.000 2.374 148 F HA 0.002 4.527 4.527 -0.003 0.000 0.291 148 F C 2.063 177.936 175.800 0.121 0.000 1.084 148 F CA 1.446 59.491 58.000 0.074 0.000 1.413 148 F CB -0.187 38.827 39.000 0.024 0.000 1.099 148 F HN 0.376 nan 8.300 nan 0.000 0.534 149 D N 0.892 121.452 120.400 0.267 0.000 2.126 149 D HA -0.259 4.380 4.640 -0.002 0.000 0.190 149 D C 1.940 178.319 176.300 0.133 0.000 1.001 149 D CA 1.796 55.892 54.000 0.160 0.000 0.841 149 D CB -1.112 39.753 40.800 0.108 0.000 0.949 149 D HN 0.288 nan 8.370 nan 0.000 0.446 150 L N -1.391 119.907 121.223 0.124 0.000 2.141 150 L HA -0.093 4.246 4.340 -0.002 0.000 0.209 150 L C 2.543 179.487 176.870 0.123 0.000 1.094 150 L CA 0.867 55.767 54.840 0.101 0.000 0.763 150 L CB -0.502 41.605 42.059 0.080 0.000 0.908 150 L HN 0.060 nan 8.230 nan 0.000 0.437 151 Y N 0.815 121.128 120.300 0.022 0.000 2.163 151 Y HA -0.122 4.423 4.550 -0.009 0.000 0.288 151 Y C 2.338 178.243 175.900 0.008 0.000 1.136 151 Y CA 1.456 59.560 58.100 0.007 0.000 1.147 151 Y CB -0.617 37.805 38.460 -0.062 0.000 0.987 151 Y HN 0.042 nan 8.280 nan 0.000 0.509 152 G N 0.117 108.907 108.800 -0.017 0.000 2.491 152 G HA2 -0.295 3.663 3.960 -0.002 0.000 0.218 152 G HA3 -0.295 3.663 3.960 -0.002 0.000 0.218 152 G C 1.696 176.527 174.900 -0.115 0.000 1.180 152 G CA 1.826 46.828 45.100 -0.164 0.000 0.774 152 G HN 0.378 nan 8.290 nan 0.000 0.562 153 V N 1.412 121.344 119.914 0.031 0.000 2.332 153 V HA 0.076 4.194 4.120 -0.002 0.000 0.248 153 V C 2.292 178.501 176.094 0.192 0.000 1.055 153 V CA 1.581 63.949 62.300 0.114 0.000 1.038 153 V CB -1.339 30.530 31.823 0.075 0.000 0.651 153 V HN 1.046 nan 8.190 nan 0.000 0.450 154 G N 0.752 109.626 108.800 0.124 0.000 2.338 154 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.296 154 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.296 154 G C -0.186 174.767 174.900 0.088 0.000 1.040 154 G CA 0.380 45.570 45.100 0.151 0.000 1.004 154 G HN 0.470 nan 8.290 nan 0.000 0.509 155 L N 0.588 121.844 121.223 0.054 0.000 2.562 155 L HA 0.475 4.813 4.340 -0.002 0.000 0.271 155 L C 0.776 177.665 176.870 0.031 0.000 1.167 155 L CA 0.470 55.322 54.840 0.019 0.000 0.917 155 L CB -0.023 42.047 42.059 0.019 0.000 1.187 155 L HN 0.420 nan 8.230 nan 0.000 0.482 156 R N 4.054 124.561 120.500 0.010 0.000 2.686 156 R HA 0.419 4.757 4.340 -0.002 0.000 0.283 156 R C -1.062 175.258 176.300 0.033 0.000 0.978 156 R CA -1.006 55.118 56.100 0.040 0.000 0.897 156 R CB 1.854 32.196 30.300 0.070 0.000 1.192 156 R HN 0.512 nan 8.270 nan 0.000 0.457 157 Q N 1.302 121.134 119.800 0.053 0.000 2.279 157 Q HA 0.304 4.643 4.340 -0.002 0.000 0.256 157 Q C -0.116 175.954 176.000 0.117 0.000 0.937 157 Q CA -0.253 55.583 55.803 0.055 0.000 0.933 157 Q CB 1.726 30.482 28.738 0.030 0.000 1.189 157 Q HN 0.686 nan 8.270 nan 0.000 0.417 158 A N 2.952 125.866 122.820 0.157 0.000 2.507 158 A HA 0.072 4.391 4.320 -0.002 0.000 0.235 158 A C -0.187 177.505 177.584 0.181 0.000 1.070 158 A CA -0.256 51.942 52.037 0.268 0.000 0.768 158 A CB -0.022 19.171 19.000 0.322 0.000 1.011 158 A HN 0.671 nan 8.150 nan 0.000 0.502 159 F N 2.402 122.389 119.950 0.062 0.000 2.572 159 F HA 0.245 4.770 4.527 -0.003 0.000 0.370 159 F C 1.116 176.933 175.800 0.029 0.000 1.103 159 F CA 0.766 58.780 58.000 0.023 0.000 1.286 159 F CB 0.616 39.608 39.000 -0.014 0.000 1.105 159 F HN 0.458 nan 8.300 nan 0.000 0.583 160 S N 4.057 119.320 115.700 -0.728 0.000 2.443 160 S HA 0.179 4.648 4.470 -0.002 0.000 0.284 160 S C 0.193 174.599 174.600 -0.324 0.000 1.206 160 S CA -0.011 57.924 58.200 -0.441 0.000 1.074 160 S CB -0.599 62.365 63.200 -0.394 0.000 0.963 160 S HN 0.804 nan 8.310 nan 0.000 0.501 161 T N 4.042 118.554 114.554 -0.069 0.000 3.427 161 T HA 0.416 4.765 4.350 -0.002 0.000 0.306 161 T C -1.834 172.863 174.700 -0.005 0.000 1.733 161 T CA -1.414 60.706 62.100 0.032 0.000 1.599 161 T CB 1.113 70.045 68.868 0.106 0.000 0.964 161 T HN 0.378 nan 8.240 nan 0.000 0.701 162 P HA -0.062 nan 4.420 nan 0.000 0.217 162 P C 1.131 178.424 177.300 -0.012 0.000 1.150 162 P CA 0.973 64.062 63.100 -0.018 0.000 0.832 162 P CB 0.245 31.937 31.700 -0.014 0.000 0.787 163 N N -0.100 118.624 118.700 0.039 0.000 2.300 163 N HA -0.044 4.695 4.740 -0.002 0.000 0.179 163 N C 1.920 177.347 175.510 -0.139 0.000 1.016 163 N CA 0.457 53.558 53.050 0.085 0.000 0.876 163 N CB -0.853 37.805 38.487 0.285 0.000 0.979 163 N HN 0.171 nan 8.380 nan 0.000 0.432 164 L N 1.040 122.058 121.223 -0.341 0.000 2.017 164 L HA -0.073 4.265 4.340 -0.002 0.000 0.208 164 L C 2.197 178.800 176.870 -0.445 0.000 1.073 164 L CA 1.010 55.346 54.840 -0.840 0.000 0.745 164 L CB -0.340 41.429 42.059 -0.484 0.000 0.894 164 L HN 0.146 nan 8.230 nan 0.000 0.432 165 L N 0.157 121.248 121.223 -0.220 0.000 2.013 165 L HA -0.314 4.024 4.340 -0.002 0.000 0.212 165 L C 2.722 179.518 176.870 -0.123 0.000 1.073 165 L CA 1.949 56.709 54.840 -0.133 0.000 0.753 165 L CB -0.309 41.706 42.059 -0.074 0.000 0.890 165 L HN 0.323 nan 8.230 nan 0.000 0.432 166 K N 0.486 120.823 120.400 -0.105 0.000 1.985 166 K HA -0.281 4.037 4.320 -0.002 0.000 0.210 166 K C 1.960 178.515 176.600 -0.074 0.000 1.047 166 K CA 2.132 58.380 56.287 -0.065 0.000 0.932 166 K CB -0.293 32.192 32.500 -0.025 0.000 0.716 166 K HN 0.227 nan 8.250 nan 0.000 0.439 167 E N -0.500 119.633 120.200 -0.112 0.000 2.106 167 E HA -0.082 4.267 4.350 -0.002 0.000 0.192 167 E C 1.581 178.130 176.600 -0.085 0.000 0.984 167 E CA 1.105 57.467 56.400 -0.064 0.000 0.806 167 E CB -0.096 29.615 29.700 0.017 0.000 0.750 167 E HN 0.282 nan 8.360 nan 0.000 0.458 168 L N 0.629 121.753 121.223 -0.164 0.000 2.446 168 L HA 0.159 4.497 4.340 -0.002 0.000 0.219 168 L C 0.333 177.151 176.870 -0.087 0.000 1.116 168 L CA 0.543 55.312 54.840 -0.118 0.000 0.844 168 L CB -0.516 41.450 42.059 -0.155 0.000 0.970 168 L HN 0.202 nan 8.230 nan 0.000 0.457 169 N N 0.312 118.957 118.700 -0.093 0.000 2.699 169 N HA -0.219 4.519 4.740 -0.002 0.000 0.257 169 N C -0.997 174.455 175.510 -0.097 0.000 1.077 169 N CA 0.357 53.359 53.050 -0.080 0.000 0.702 169 N CB -1.184 37.268 38.487 -0.059 0.000 0.886 169 N HN 0.214 nan 8.380 nan 0.000 0.549 170 L N 0.920 122.078 121.223 -0.109 0.000 2.322 170 L HA 0.393 4.731 4.340 -0.002 0.000 0.279 170 L C 1.168 177.929 176.870 -0.181 0.000 1.036 170 L CA -0.958 53.801 54.840 -0.134 0.000 0.807 170 L CB 1.170 43.172 42.059 -0.096 0.000 1.226 170 L HN 0.128 nan 8.230 nan 0.000 0.433 171 K N 2.383 122.581 120.400 -0.337 0.000 2.380 171 K HA 0.309 4.628 4.320 -0.002 0.000 0.267 171 K C -0.649 175.791 176.600 -0.266 0.000 0.990 171 K CA 0.175 56.168 56.287 -0.491 0.000 0.946 171 K CB 1.075 32.850 32.500 -1.209 0.000 0.937 171 K HN 0.404 nan 8.250 nan 0.000 0.491 172 I N -0.329 120.230 120.570 -0.017 0.000 2.865 172 I HA 0.590 4.758 4.170 -0.002 0.000 0.302 172 I C -0.740 175.572 176.117 0.324 0.000 1.140 172 I CA -0.172 61.240 61.300 0.187 0.000 1.021 172 I CB 2.200 40.246 38.000 0.077 0.000 1.233 172 I HN 0.722 nan 8.210 nan 0.000 0.427 173 G N 4.746 113.709 108.800 0.272 0.000 2.489 173 G HA2 0.283 4.241 3.960 -0.002 0.000 0.291 173 G HA3 0.283 4.241 3.960 -0.002 0.000 0.291 173 G C -1.848 173.062 174.900 0.018 0.000 1.487 173 G CA -0.999 44.179 45.100 0.130 0.000 0.795 173 G HN 0.739 nan 8.290 nan 0.000 0.513 174 R N -0.229 120.251 120.500 -0.032 0.000 2.491 174 R HA 0.421 4.760 4.340 -0.002 0.000 0.283 174 R C -0.719 175.508 176.300 -0.123 0.000 1.072 174 R CA -0.437 55.614 56.100 -0.081 0.000 1.048 174 R CB 0.610 30.867 30.300 -0.072 0.000 0.983 174 R HN 0.441 nan 8.270 nan 0.000 0.450 175 L N 3.060 124.177 121.223 -0.176 0.000 2.295 175 L HA 0.338 4.677 4.340 -0.002 0.000 0.285 175 L C -0.786 175.982 176.870 -0.170 0.000 1.035 175 L CA 0.296 55.017 54.840 -0.199 0.000 0.806 175 L CB 1.915 43.790 42.059 -0.307 0.000 1.214 175 L HN 0.547 nan 8.230 nan 0.000 0.426 176 S N 2.744 118.401 115.700 -0.072 0.000 2.437 176 S HA 0.711 5.180 4.470 -0.002 0.000 0.305 176 S C -0.490 174.153 174.600 0.072 0.000 1.109 176 S CA -0.390 57.831 58.200 0.035 0.000 1.099 176 S CB 0.704 64.002 63.200 0.163 0.000 1.004 176 S HN 0.785 nan 8.310 nan 0.000 0.475 177 T N 3.364 117.829 114.554 -0.147 0.000 2.855 177 T HA 0.815 5.164 4.350 -0.002 0.000 0.281 177 T C 0.111 174.484 174.700 -0.545 0.000 1.007 177 T CA -0.569 61.369 62.100 -0.270 0.000 1.009 177 T CB 1.559 70.192 68.868 -0.392 0.000 0.983 177 T HN 0.835 nan 8.240 nan 0.000 0.455 178 G N 0.412 108.970 108.800 -0.403 0.000 2.623 178 G HA2 0.414 4.373 3.960 -0.002 0.000 0.290 178 G HA3 0.414 4.373 3.960 -0.002 0.000 0.290 178 G C -0.593 174.282 174.900 -0.042 0.000 1.437 178 G CA -0.615 44.291 45.100 -0.324 0.000 0.798 178 G HN 0.552 nan 8.290 nan 0.000 0.488 179 D N -0.050 120.353 120.400 0.005 0.000 2.328 179 D HA 0.147 4.785 4.640 -0.002 0.000 0.226 179 D C 0.574 176.905 176.300 0.051 0.000 1.066 179 D CA 0.630 54.651 54.000 0.035 0.000 0.861 179 D CB 0.544 41.361 40.800 0.029 0.000 0.912 179 D HN 0.142 nan 8.370 nan 0.000 0.521 180 S N 0.410 116.154 115.700 0.073 0.000 2.578 180 S HA 0.235 4.704 4.470 -0.002 0.000 0.301 180 S C 0.708 175.345 174.600 0.063 0.000 1.091 180 S CA -0.654 57.588 58.200 0.071 0.000 1.032 180 S CB 2.589 65.835 63.200 0.076 0.000 1.064 180 S HN 0.029 nan 8.310 nan 0.000 0.508 181 L N 1.975 123.221 121.223 0.039 0.000 2.298 181 L HA 0.216 4.554 4.340 -0.002 0.000 0.209 181 L C 0.697 177.559 176.870 -0.013 0.000 1.084 181 L CA 1.054 55.895 54.840 0.002 0.000 0.816 181 L CB -0.409 41.667 42.059 0.028 0.000 0.967 181 L HN 0.771 nan 8.230 nan 0.000 0.460 182 D N -0.195 120.211 120.400 0.010 0.000 2.414 182 D HA 0.107 4.746 4.640 -0.002 0.000 0.259 182 D C -0.177 176.122 176.300 -0.002 0.000 1.269 182 D CA -0.307 53.692 54.000 -0.001 0.000 1.028 182 D CB 0.570 41.376 40.800 0.010 0.000 1.093 182 D HN 0.137 nan 8.370 nan 0.000 0.545 183 M N 0.822 120.416 119.600 -0.010 0.000 2.106 183 M HA 0.237 4.716 4.480 -0.002 0.000 0.288 183 M C -0.751 175.547 176.300 -0.003 0.000 0.941 183 M CA -0.479 54.810 55.300 -0.018 0.000 0.934 183 M CB 1.415 33.993 32.600 -0.036 0.000 1.551 183 M HN 0.605 nan 8.290 nan 0.000 0.437 184 S N 2.607 118.312 115.700 0.008 0.000 2.645 184 S HA 0.317 4.786 4.470 -0.002 0.000 0.266 184 S C 0.830 175.432 174.600 0.004 0.000 1.258 184 S CA -0.112 58.095 58.200 0.012 0.000 0.990 184 S CB 1.185 64.400 63.200 0.024 0.000 0.967 184 S HN 0.757 nan 8.310 nan 0.000 0.556 185 T N 1.939 116.496 114.554 0.005 0.000 2.665 185 T HA -0.163 4.185 4.350 -0.002 0.000 0.268 185 T C 1.834 176.534 174.700 -0.001 0.000 1.035 185 T CA 2.206 64.307 62.100 0.001 0.000 1.151 185 T CB -0.583 68.287 68.868 0.002 0.000 0.862 185 T HN 0.695 nan 8.240 nan 0.000 0.438 186 Q N 0.900 120.705 119.800 0.008 0.000 2.124 186 Q HA -0.063 4.275 4.340 -0.002 0.000 0.202 186 Q C 2.149 178.160 176.000 0.018 0.000 0.977 186 Q CA 1.191 57.002 55.803 0.014 0.000 0.850 186 Q CB -0.295 28.457 28.738 0.022 0.000 0.901 186 Q HN 0.440 nan 8.270 nan 0.000 0.429 187 D N 0.358 120.769 120.400 0.019 0.000 2.084 187 D HA -0.184 4.454 4.640 -0.002 0.000 0.194 187 D C 1.683 177.934 176.300 -0.082 0.000 0.990 187 D CA 1.109 55.108 54.000 -0.001 0.000 0.826 187 D CB -0.192 40.592 40.800 -0.026 0.000 0.971 187 D HN 0.348 nan 8.370 nan 0.000 0.453 188 E N -0.066 120.096 120.200 -0.064 0.000 2.070 188 E HA -0.178 4.171 4.350 -0.002 0.000 0.197 188 E C 1.823 178.378 176.600 -0.075 0.000 1.004 188 E CA 1.482 57.844 56.400 -0.064 0.000 0.805 188 E CB 0.070 29.756 29.700 -0.024 0.000 0.744 188 E HN 0.129 nan 8.360 nan 0.000 0.451 189 T N 1.106 115.634 114.554 -0.044 0.000 2.699 189 T HA -0.175 4.174 4.350 -0.002 0.000 0.268 189 T C 1.825 176.501 174.700 -0.041 0.000 1.036 189 T CA 1.170 63.247 62.100 -0.038 0.000 1.147 189 T CB -0.137 68.721 68.868 -0.017 0.000 0.862 189 T HN 0.145 nan 8.240 nan 0.000 0.446 190 L N -0.271 120.938 121.223 -0.022 0.000 2.179 190 L HA 0.123 4.461 4.340 -0.002 0.000 0.208 190 L C 2.274 179.124 176.870 -0.033 0.000 1.096 190 L CA 0.717 55.557 54.840 -0.000 0.000 0.779 190 L CB -0.268 41.829 42.059 0.063 0.000 0.922 190 L HN 0.270 nan 8.230 nan 0.000 0.443 191 I N -0.337 120.181 120.570 -0.085 0.000 2.252 191 I HA -0.316 3.852 4.170 -0.002 0.000 0.245 191 I C 2.312 178.290 176.117 -0.231 0.000 1.102 191 I CA 1.469 62.675 61.300 -0.156 0.000 1.385 191 I CB -0.146 37.723 38.000 -0.219 0.000 1.064 191 I HN 0.161 nan 8.210 nan 0.000 0.414 192 I N 0.715 121.146 120.570 -0.231 0.000 2.252 192 I HA -0.265 3.903 4.170 -0.002 0.000 0.245 192 I C 2.736 178.766 176.117 -0.144 0.000 1.102 192 I CA 1.314 62.478 61.300 -0.226 0.000 1.385 192 I CB -0.419 37.474 38.000 -0.180 0.000 1.064 192 I HN 0.177 nan 8.210 nan 0.000 0.414 193 A N 0.436 123.199 122.820 -0.096 0.000 2.015 193 A HA -0.140 4.179 4.320 -0.002 0.000 0.219 193 A C 1.822 179.371 177.584 -0.058 0.000 1.163 193 A CA 1.474 53.474 52.037 -0.062 0.000 0.646 193 A CB -0.406 18.572 19.000 -0.036 0.000 0.806 193 A HN 0.403 nan 8.150 nan 0.000 0.448 194 N N -0.391 118.268 118.700 -0.068 0.000 2.280 194 N HA 0.035 4.774 4.740 -0.002 0.000 0.192 194 N C -0.359 175.103 175.510 -0.081 0.000 1.109 194 N CA 0.752 53.767 53.050 -0.057 0.000 0.855 194 N CB 0.168 38.634 38.487 -0.035 0.000 0.974 194 N HN 0.429 nan 8.380 nan 0.000 0.482 195 D N -0.014 120.317 120.400 -0.115 0.000 2.723 195 D HA -0.182 4.457 4.640 -0.002 0.000 0.236 195 D C -0.391 175.826 176.300 -0.138 0.000 1.138 195 D CA 0.512 54.435 54.000 -0.128 0.000 0.676 195 D CB -1.086 39.665 40.800 -0.082 0.000 1.069 195 D HN 0.361 nan 8.370 nan 0.000 0.430 196 A N -0.469 122.242 122.820 -0.181 0.000 2.388 196 A HA 0.516 4.835 4.320 -0.002 0.000 0.257 196 A C 1.540 179.041 177.584 -0.138 0.000 1.095 196 A CA 0.504 52.457 52.037 -0.140 0.000 0.791 196 A CB 0.764 19.703 19.000 -0.103 0.000 1.029 196 A HN 0.270 nan 8.150 nan 0.000 0.489 197 T N 1.618 116.126 114.554 -0.077 0.000 3.044 197 T HA 0.240 4.588 4.350 -0.002 0.000 0.255 197 T C 0.325 175.016 174.700 -0.015 0.000 1.073 197 T CA 0.793 62.864 62.100 -0.049 0.000 1.125 197 T CB -0.297 68.483 68.868 -0.146 0.000 0.908 197 T HN 0.460 nan 8.240 nan 0.000 0.480 198 L N 0.994 122.169 121.223 -0.081 0.000 2.381 198 L HA 0.599 4.938 4.340 -0.002 0.000 0.268 198 L C -0.553 176.301 176.870 -0.027 0.000 0.997 198 L CA -1.026 53.733 54.840 -0.135 0.000 0.818 198 L CB 2.363 44.256 42.059 -0.276 0.000 1.310 198 L HN -0.164 nan 8.230 nan 0.000 0.416 199 K N 2.264 122.635 120.400 -0.049 0.000 2.463 199 K HA 0.442 4.760 4.320 -0.002 0.000 0.255 199 K C -1.655 174.916 176.600 -0.048 0.000 0.942 199 K CA -0.472 55.815 56.287 0.000 0.000 0.814 199 K CB 1.489 33.974 32.500 -0.026 0.000 1.122 199 K HN 0.738 nan 8.250 nan 0.000 0.425 200 D N 3.314 123.710 120.400 -0.005 0.000 2.837 200 D HA 0.224 4.862 4.640 -0.002 0.000 0.294 200 D C 0.095 176.394 176.300 -0.002 0.000 1.158 200 D CA -0.562 53.416 54.000 -0.036 0.000 1.073 200 D CB 0.834 41.604 40.800 -0.050 0.000 1.419 200 D HN 0.531 nan 8.370 nan 0.000 0.584 201 M N -0.932 118.663 119.600 -0.008 0.000 2.347 201 M HA 0.270 4.748 4.480 -0.002 0.000 0.324 201 M C 0.066 176.378 176.300 0.020 0.000 1.028 201 M CA 0.155 55.462 55.300 0.011 0.000 0.988 201 M CB 0.974 33.592 32.600 0.030 0.000 1.528 201 M HN 0.297 nan 8.290 nan 0.000 0.550 202 E N -0.786 119.420 120.200 0.009 0.000 2.583 202 E HA 0.212 4.560 4.350 -0.002 0.000 0.204 202 E C 1.829 178.439 176.600 0.016 0.000 0.860 202 E CA 0.601 57.023 56.400 0.036 0.000 1.473 202 E CB -0.300 29.441 29.700 0.067 0.000 1.469 202 E HN 0.298 nan 8.360 nan 0.000 0.788 203 G N 1.574 110.366 108.800 -0.012 0.000 2.529 203 G HA2 -0.357 3.601 3.960 -0.002 0.000 0.219 203 G HA3 -0.357 3.601 3.960 -0.002 0.000 0.219 203 G C 1.664 176.509 174.900 -0.092 0.000 1.177 203 G CA 1.577 46.686 45.100 0.015 0.000 0.773 203 G HN 0.361 nan 8.290 nan 0.000 0.573 204 A N 0.858 123.440 122.820 -0.396 0.000 1.978 204 A HA 0.205 4.524 4.320 -0.002 0.000 0.220 204 A C 2.784 180.153 177.584 -0.358 0.000 1.170 204 A CA 2.441 54.073 52.037 -0.674 0.000 0.636 204 A CB -0.651 17.388 19.000 -1.601 0.000 0.810 204 A HN 0.906 nan 8.150 nan 0.000 0.448 205 A N -0.580 122.184 122.820 -0.093 0.000 1.872 205 A HA 0.075 4.393 4.320 -0.002 0.000 0.214 205 A C 2.191 179.913 177.584 0.231 0.000 1.187 205 A CA 1.516 53.696 52.037 0.239 0.000 0.614 205 A CB -0.965 18.177 19.000 0.236 0.000 0.826 205 A HN 0.408 nan 8.150 nan 0.000 0.442 206 V N 0.271 120.285 119.914 0.167 0.000 2.282 206 V HA -0.338 3.781 4.120 -0.002 0.000 0.249 206 V C 3.043 179.238 176.094 0.169 0.000 1.057 206 V CA 2.234 64.627 62.300 0.154 0.000 1.032 206 V CB -1.431 30.485 31.823 0.154 0.000 0.645 206 V HN 0.613 nan 8.190 nan 0.000 0.447 207 A N -1.023 121.945 122.820 0.247 0.000 1.902 207 A HA -0.264 4.055 4.320 -0.002 0.000 0.217 207 A C 2.163 179.849 177.584 0.170 0.000 1.181 207 A CA 2.028 54.207 52.037 0.236 0.000 0.623 207 A CB -0.806 18.358 19.000 0.272 0.000 0.818 207 A HN 0.650 nan 8.150 nan 0.000 0.443 208 Y N 0.869 121.230 120.300 0.101 0.000 2.114 208 Y HA -0.240 4.313 4.550 0.005 0.000 0.282 208 Y C 2.303 178.269 175.900 0.110 0.000 1.165 208 Y CA 2.162 60.334 58.100 0.120 0.000 1.148 208 Y CB -0.427 38.138 38.460 0.174 0.000 0.972 208 Y HN 0.074 nan 8.280 nan 0.000 0.504 209 V N 0.307 120.256 119.914 0.058 0.000 2.307 209 V HA -0.262 3.857 4.120 -0.002 0.000 0.245 209 V C 2.704 178.771 176.094 -0.045 0.000 1.045 209 V CA 1.691 63.983 62.300 -0.013 0.000 1.024 209 V CB -1.624 30.282 31.823 0.139 0.000 0.651 209 V HN 0.550 nan 8.190 nan 0.000 0.449 210 A N 0.125 122.935 122.820 -0.017 0.000 1.978 210 A HA -0.308 4.011 4.320 -0.002 0.000 0.220 210 A C 2.040 179.594 177.584 -0.050 0.000 1.170 210 A CA 2.221 54.234 52.037 -0.040 0.000 0.636 210 A CB -0.628 18.345 19.000 -0.044 0.000 0.810 210 A HN 0.595 nan 8.150 nan 0.000 0.448 211 D N -0.281 120.081 120.400 -0.063 0.000 2.123 211 D HA -0.090 4.549 4.640 -0.002 0.000 0.200 211 D C 1.850 178.086 176.300 -0.107 0.000 0.976 211 D CA 0.910 54.870 54.000 -0.067 0.000 0.831 211 D CB -0.269 40.498 40.800 -0.055 0.000 0.974 211 D HN 0.371 nan 8.370 nan 0.000 0.469 212 L N -0.191 120.910 121.223 -0.203 0.000 2.042 212 L HA -0.138 4.200 4.340 -0.002 0.000 0.210 212 L C 1.967 178.803 176.870 -0.056 0.000 1.076 212 L CA 0.946 55.690 54.840 -0.160 0.000 0.749 212 L CB -0.151 41.784 42.059 -0.207 0.000 0.893 212 L HN 0.184 nan 8.230 nan 0.000 0.432 213 L N -0.743 120.454 121.223 -0.044 0.000 2.667 213 L HA 0.062 4.401 4.340 -0.002 0.000 0.232 213 L C 0.335 177.178 176.870 -0.044 0.000 1.138 213 L CA -0.183 54.640 54.840 -0.030 0.000 0.921 213 L CB 0.149 42.188 42.059 -0.033 0.000 1.180 213 L HN 0.116 nan 8.230 nan 0.000 0.487 214 K N 0.761 121.136 120.400 -0.041 0.000 3.077 214 K HA -0.169 4.149 4.320 -0.002 0.000 0.264 214 K C -0.389 176.177 176.600 -0.055 0.000 1.008 214 K CA 0.717 56.983 56.287 -0.034 0.000 0.740 214 K CB -1.916 30.570 32.500 -0.023 0.000 1.273 214 K HN 0.209 nan 8.250 nan 0.000 0.477 215 I N 0.882 121.408 120.570 -0.074 0.000 2.354 215 I HA 0.230 4.399 4.170 -0.002 0.000 0.292 215 I C -1.899 174.141 176.117 -0.129 0.000 0.989 215 I CA -2.884 58.346 61.300 -0.117 0.000 1.188 215 I CB 0.876 38.799 38.000 -0.128 0.000 1.342 215 I HN -0.201 nan 8.210 nan 0.000 0.457 216 P HA -0.001 nan 4.420 nan 0.000 0.260 216 P C -0.398 176.762 177.300 -0.234 0.000 1.172 216 P CA 0.332 63.255 63.100 -0.295 0.000 0.760 216 P CB 0.616 31.819 31.700 -0.828 0.000 0.773 217 V N 5.504 125.347 119.914 -0.118 0.000 2.680 217 V HA 0.652 4.770 4.120 -0.002 0.000 0.309 217 V C -0.421 175.532 176.094 -0.235 0.000 1.052 217 V CA -0.732 61.416 62.300 -0.254 0.000 0.908 217 V CB 2.160 33.795 31.823 -0.314 0.000 1.001 217 V HN 0.392 nan 8.190 nan 0.000 0.431 218 V N 3.810 123.488 119.914 -0.394 0.000 3.074 218 V HA 0.788 4.907 4.120 -0.002 0.000 0.314 218 V C -1.325 174.460 176.094 -0.514 0.000 1.117 218 V CA -0.837 61.309 62.300 -0.256 0.000 1.014 218 V CB 2.077 33.879 31.823 -0.035 0.000 1.057 218 V HN 0.711 nan 8.190 nan 0.000 0.438 219 F N 1.859 121.832 119.950 0.038 0.000 2.529 219 F HA 0.748 5.273 4.527 -0.004 0.000 0.320 219 F C -0.340 175.506 175.800 0.077 0.000 1.118 219 F CA -0.784 57.245 58.000 0.049 0.000 0.915 219 F CB 2.044 41.065 39.000 0.035 0.000 1.161 219 F HN 0.353 nan 8.300 nan 0.000 0.445 220 L N 4.664 126.039 121.223 0.254 0.000 2.294 220 L HA 0.520 4.859 4.340 -0.002 0.000 0.283 220 L C -0.593 176.401 176.870 0.207 0.000 1.015 220 L CA -0.710 54.257 54.840 0.213 0.000 0.831 220 L CB 1.216 43.389 42.059 0.190 0.000 1.217 220 L HN 0.451 nan 8.230 nan 0.000 0.420 221 K N 3.535 124.058 120.400 0.205 0.000 2.507 221 K HA 0.598 4.917 4.320 -0.002 0.000 0.253 221 K C -0.704 175.996 176.600 0.167 0.000 0.969 221 K CA -0.343 56.037 56.287 0.154 0.000 0.908 221 K CB 2.411 34.965 32.500 0.089 0.000 1.127 221 K HN 0.580 nan 8.250 nan 0.000 0.437 222 A N 3.029 125.927 122.820 0.130 0.000 2.260 222 A HA 0.403 4.721 4.320 -0.002 0.000 0.308 222 A C -0.028 177.614 177.584 0.097 0.000 1.254 222 A CA -0.638 51.478 52.037 0.131 0.000 0.874 222 A CB 0.587 19.651 19.000 0.106 0.000 1.153 222 A HN 0.394 nan 8.150 nan 0.000 0.527 223 V N 3.737 123.715 119.914 0.108 0.000 2.427 223 V HA 0.169 4.288 4.120 -0.002 0.000 0.268 223 V C 1.420 177.542 176.094 0.047 0.000 1.046 223 V CA 0.990 63.317 62.300 0.046 0.000 0.970 223 V CB 0.582 32.446 31.823 0.068 0.000 1.001 223 V HN 1.083 nan 8.190 nan 0.000 0.476 224 T N -0.136 114.435 114.554 0.029 0.000 3.014 224 T HA 0.189 4.538 4.350 -0.002 0.000 0.250 224 T C 0.213 174.949 174.700 0.060 0.000 1.060 224 T CA 0.074 62.231 62.100 0.096 0.000 1.040 224 T CB 0.083 69.112 68.868 0.268 0.000 0.971 224 T HN 0.785 nan 8.240 nan 0.000 0.497 225 D N 0.419 120.801 120.400 -0.030 0.000 2.663 225 D HA 0.285 4.924 4.640 -0.002 0.000 0.233 225 D C -1.436 174.783 176.300 -0.135 0.000 1.240 225 D CA -0.782 53.182 54.000 -0.060 0.000 0.774 225 D CB 1.492 42.257 40.800 -0.059 0.000 1.443 225 D HN 0.120 nan 8.370 nan 0.000 0.441 226 L N 1.755 122.900 121.223 -0.131 0.000 2.265 226 L HA 0.229 4.568 4.340 -0.002 0.000 0.289 226 L C 1.479 178.196 176.870 -0.254 0.000 1.033 226 L CA -0.764 53.963 54.840 -0.189 0.000 0.814 226 L CB 1.970 43.964 42.059 -0.109 0.000 1.203 226 L HN 0.325 nan 8.230 nan 0.000 0.423 227 V N 1.298 120.934 119.914 -0.464 0.000 2.515 227 V HA -0.193 3.926 4.120 -0.002 0.000 0.250 227 V C 1.703 177.615 176.094 -0.302 0.000 1.058 227 V CA 1.835 63.840 62.300 -0.492 0.000 1.064 227 V CB -0.536 30.759 31.823 -0.880 0.000 0.675 227 V HN 0.925 nan 8.190 nan 0.000 0.461 228 D N 0.582 120.833 120.400 -0.250 0.000 2.347 228 D HA 0.069 4.707 4.640 -0.002 0.000 0.213 228 D C 1.376 177.656 176.300 -0.033 0.000 0.985 228 D CA 0.816 54.796 54.000 -0.033 0.000 0.879 228 D CB -0.476 40.386 40.800 0.102 0.000 0.919 228 D HN 0.371 nan 8.370 nan 0.000 0.526 229 G N 0.177 108.937 108.800 -0.067 0.000 2.479 229 G HA2 0.055 4.014 3.960 -0.002 0.000 0.275 229 G HA3 0.055 4.014 3.960 -0.002 0.000 0.275 229 G C 0.075 174.960 174.900 -0.025 0.000 1.421 229 G CA -0.317 44.760 45.100 -0.039 0.000 1.059 229 G HN -0.040 nan 8.290 nan 0.000 0.535 230 D N -0.775 119.615 120.400 -0.018 0.000 2.525 230 D HA 0.252 4.890 4.640 -0.002 0.000 0.229 230 D C 0.159 176.454 176.300 -0.009 0.000 1.202 230 D CA 0.159 54.153 54.000 -0.010 0.000 0.828 230 D CB 0.790 41.587 40.800 -0.004 0.000 1.008 230 D HN 0.167 nan 8.370 nan 0.000 0.493 231 K N 1.221 121.613 120.400 -0.014 0.000 2.464 231 K HA 0.408 4.727 4.320 -0.002 0.000 0.253 231 K C -2.701 173.894 176.600 -0.009 0.000 0.933 231 K CA -1.759 54.524 56.287 -0.007 0.000 0.801 231 K CB 1.766 34.264 32.500 -0.004 0.000 1.271 231 K HN -0.287 nan 8.250 nan 0.000 0.430 232 P HA -0.020 nan 4.420 nan 0.000 0.260 232 P C 0.058 177.366 177.300 0.013 0.000 1.185 232 P CA 0.117 63.220 63.100 0.006 0.000 0.763 232 P CB 0.651 32.359 31.700 0.014 0.000 0.776 233 T N 3.105 117.660 114.554 0.002 0.000 2.592 233 T HA -0.272 4.076 4.350 -0.002 0.000 0.267 233 T C 1.784 176.534 174.700 0.084 0.000 1.060 233 T CA 2.431 64.532 62.100 0.001 0.000 1.167 233 T CB -0.580 68.266 68.868 -0.038 0.000 0.863 233 T HN 0.561 nan 8.240 nan 0.000 0.431 234 A N 0.987 123.874 122.820 0.112 0.000 2.015 234 A HA -0.076 4.242 4.320 -0.002 0.000 0.219 234 A C 2.182 179.842 177.584 0.126 0.000 1.163 234 A CA 1.402 53.552 52.037 0.188 0.000 0.646 234 A CB -0.421 18.664 19.000 0.141 0.000 0.806 234 A HN 0.619 nan 8.150 nan 0.000 0.448 235 E N -0.489 119.756 120.200 0.076 0.000 2.047 235 E HA -0.204 4.145 4.350 -0.002 0.000 0.191 235 E C 2.023 178.656 176.600 0.055 0.000 0.987 235 E CA 1.244 57.672 56.400 0.046 0.000 0.799 235 E CB -0.143 29.574 29.700 0.028 0.000 0.752 235 E HN 0.810 nan 8.360 nan 0.000 0.449 236 E N 0.437 120.678 120.200 0.069 0.000 2.017 236 E HA -0.211 4.138 4.350 -0.002 0.000 0.193 236 E C 1.910 178.599 176.600 0.147 0.000 0.997 236 E CA 0.792 57.238 56.400 0.076 0.000 0.804 236 E CB -0.174 29.554 29.700 0.047 0.000 0.757 236 E HN 0.089 nan 8.360 nan 0.000 0.448 237 F N 1.638 121.576 119.950 -0.020 0.000 2.053 237 F HA -0.295 4.229 4.527 -0.004 0.000 0.295 237 F C 1.871 177.667 175.800 -0.008 0.000 1.102 237 F CA 1.780 59.770 58.000 -0.015 0.000 1.225 237 F CB -0.744 38.247 39.000 -0.014 0.000 0.961 237 F HN 0.083 nan 8.300 nan 0.000 0.495 238 L N -0.396 120.806 121.223 -0.035 0.000 2.240 238 L HA -0.128 4.211 4.340 -0.002 0.000 0.211 238 L C 2.437 179.260 176.870 -0.077 0.000 1.106 238 L CA 1.207 55.940 54.840 -0.178 0.000 0.793 238 L CB -0.858 41.111 42.059 -0.149 0.000 0.927 238 L HN 0.300 nan 8.230 nan 0.000 0.446 239 Q N 0.605 120.397 119.800 -0.014 0.000 2.230 239 Q HA -0.154 4.184 4.340 -0.002 0.000 0.202 239 Q C 1.280 177.282 176.000 0.004 0.000 0.963 239 Q CA 1.233 57.034 55.803 -0.003 0.000 0.866 239 Q CB 0.187 28.932 28.738 0.012 0.000 0.931 239 Q HN 0.499 nan 8.270 nan 0.000 0.452 240 N N 0.328 119.044 118.700 0.026 0.000 2.325 240 N HA -0.012 4.726 4.740 -0.002 0.000 0.182 240 N C 1.626 177.153 175.510 0.028 0.000 1.088 240 N CA 0.106 53.178 53.050 0.037 0.000 0.879 240 N CB 0.164 38.691 38.487 0.067 0.000 0.983 240 N HN 0.195 nan 8.380 nan 0.000 0.471 241 L N 1.365 122.586 121.223 -0.003 0.000 1.989 241 L HA -0.152 4.186 4.340 -0.002 0.000 0.211 241 L C 1.936 178.795 176.870 -0.018 0.000 1.071 241 L CA 1.653 56.479 54.840 -0.023 0.000 0.749 241 L CB -0.960 41.010 42.059 -0.148 0.000 0.890 241 L HN 0.029 nan 8.230 nan 0.000 0.431 242 T N -1.132 113.404 114.554 -0.031 0.000 2.684 242 T HA -0.199 4.150 4.350 -0.002 0.000 0.267 242 T C 1.880 176.572 174.700 -0.012 0.000 1.036 242 T CA 1.817 63.902 62.100 -0.025 0.000 1.148 242 T CB -0.449 68.403 68.868 -0.028 0.000 0.863 242 T HN 0.216 nan 8.240 nan 0.000 0.436 243 V N 1.050 120.961 119.914 -0.004 0.000 2.323 243 V HA -0.104 4.015 4.120 -0.002 0.000 0.244 243 V C 2.673 178.774 176.094 0.011 0.000 1.041 243 V CA 1.184 63.485 62.300 0.001 0.000 1.025 243 V CB -0.601 31.224 31.823 0.004 0.000 0.656 243 V HN 0.307 nan 8.190 nan 0.000 0.451 244 V N 1.114 121.043 119.914 0.025 0.000 2.594 244 V HA -0.231 3.888 4.120 -0.002 0.000 0.253 244 V C 2.730 178.846 176.094 0.037 0.000 1.069 244 V CA 2.338 64.662 62.300 0.041 0.000 1.082 244 V CB -1.189 30.674 31.823 0.066 0.000 0.680 244 V HN 0.845 nan 8.190 nan 0.000 0.469 245 T N -1.772 112.797 114.554 0.024 0.000 2.985 245 T HA 0.029 4.378 4.350 -0.002 0.000 0.266 245 T C 1.876 176.572 174.700 -0.006 0.000 1.076 245 T CA 1.112 63.219 62.100 0.013 0.000 1.135 245 T CB -0.156 68.714 68.868 0.003 0.000 0.890 245 T HN 0.427 nan 8.240 nan 0.000 0.480 246 A N 1.636 124.451 122.820 -0.009 0.000 1.930 246 A HA 0.408 4.726 4.320 -0.002 0.000 0.217 246 A C 2.777 180.355 177.584 -0.011 0.000 1.175 246 A CA 1.590 53.615 52.037 -0.019 0.000 0.627 246 A CB -1.290 17.699 19.000 -0.019 0.000 0.815 246 A HN 0.737 nan 8.150 nan 0.000 0.443 247 A N -0.555 122.267 122.820 0.003 0.000 1.930 247 A HA 0.021 4.339 4.320 -0.002 0.000 0.217 247 A C 2.104 179.698 177.584 0.017 0.000 1.175 247 A CA 1.593 53.636 52.037 0.011 0.000 0.627 247 A CB -0.540 18.473 19.000 0.021 0.000 0.815 247 A HN 0.639 nan 8.150 nan 0.000 0.443 248 L N 0.028 121.265 121.223 0.023 0.000 2.093 248 L HA -0.134 4.205 4.340 -0.002 0.000 0.208 248 L C 2.340 179.215 176.870 0.008 0.000 1.085 248 L CA 2.456 57.315 54.840 0.031 0.000 0.755 248 L CB -0.483 41.599 42.059 0.039 0.000 0.904 248 L HN 0.538 nan 8.230 nan 0.000 0.435 249 E N -0.038 120.150 120.200 -0.019 0.000 2.058 249 E HA -0.217 4.131 4.350 -0.002 0.000 0.194 249 E C 2.053 178.646 176.600 -0.011 0.000 0.997 249 E CA 1.492 57.870 56.400 -0.038 0.000 0.801 249 E CB -0.596 29.068 29.700 -0.059 0.000 0.746 249 E HN 0.574 nan 8.360 nan 0.000 0.450 250 G N 0.103 108.897 108.800 -0.010 0.000 2.513 250 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.219 250 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.219 250 G C 1.703 176.616 174.900 0.022 0.000 1.160 250 G CA 1.769 46.867 45.100 -0.003 0.000 0.767 250 G HN 0.367 nan 8.290 nan 0.000 0.571 251 T N 1.356 115.930 114.554 0.032 0.000 2.857 251 T HA 0.173 4.522 4.350 -0.002 0.000 0.266 251 T C 2.813 177.566 174.700 0.087 0.000 1.048 251 T CA 1.279 63.408 62.100 0.049 0.000 1.139 251 T CB -0.300 68.596 68.868 0.046 0.000 0.874 251 T HN 0.382 nan 8.240 nan 0.000 0.455 252 A N 1.541 124.419 122.820 0.096 0.000 1.902 252 A HA -0.117 4.201 4.320 -0.002 0.000 0.217 252 A C 2.517 180.226 177.584 0.209 0.000 1.181 252 A CA 2.015 54.145 52.037 0.156 0.000 0.623 252 A CB -1.314 17.696 19.000 0.017 0.000 0.818 252 A HN 0.455 nan 8.150 nan 0.000 0.443 253 T N 0.357 115.028 114.554 0.194 0.000 2.580 253 T HA -0.199 4.150 4.350 -0.002 0.000 0.265 253 T C 1.924 176.755 174.700 0.217 0.000 1.063 253 T CA 1.875 64.134 62.100 0.266 0.000 1.170 253 T CB -0.300 68.600 68.868 0.053 0.000 0.863 253 T HN 0.558 nan 8.240 nan 0.000 0.418 254 K N 0.458 120.940 120.400 0.137 0.000 2.113 254 K HA -0.079 4.240 4.320 -0.002 0.000 0.208 254 K C 2.335 179.034 176.600 0.166 0.000 1.047 254 K CA 1.061 57.427 56.287 0.132 0.000 0.928 254 K CB -0.530 32.018 32.500 0.081 0.000 0.716 254 K HN 0.159 nan 8.250 nan 0.000 0.446 255 V N 1.662 121.666 119.914 0.150 0.000 2.343 255 V HA -0.232 3.887 4.120 -0.002 0.000 0.247 255 V C 2.156 178.362 176.094 0.187 0.000 1.051 255 V CA 1.547 63.938 62.300 0.151 0.000 1.036 255 V CB -0.341 31.561 31.823 0.131 0.000 0.654 255 V HN 0.272 nan 8.190 nan 0.000 0.451 256 I N 0.359 121.032 120.570 0.171 0.000 2.179 256 I HA -0.213 3.955 4.170 -0.002 0.000 0.242 256 I C 2.375 178.570 176.117 0.129 0.000 1.088 256 I CA 1.376 62.725 61.300 0.082 0.000 1.357 256 I CB -0.496 37.431 38.000 -0.122 0.000 1.051 256 I HN 0.359 nan 8.210 nan 0.000 0.409 257 N N 0.752 119.569 118.700 0.196 0.000 2.104 257 N HA -0.238 4.500 4.740 -0.002 0.000 0.190 257 N C 1.795 177.428 175.510 0.206 0.000 1.024 257 N CA 1.491 54.681 53.050 0.234 0.000 0.853 257 N CB -0.601 38.026 38.487 0.233 0.000 1.008 257 N HN 0.287 nan 8.380 nan 0.000 0.424 258 F N 1.766 121.764 119.950 0.079 0.000 2.113 258 F HA 0.005 4.530 4.527 -0.002 0.000 0.297 258 F C 2.194 178.023 175.800 0.048 0.000 1.103 258 F CA 0.988 59.023 58.000 0.059 0.000 1.248 258 F CB -0.178 38.853 39.000 0.051 0.000 0.999 258 F HN -0.085 nan 8.300 nan 0.000 0.475 259 I N -0.002 120.689 120.570 0.202 0.000 2.286 259 I HA -0.310 3.859 4.170 -0.002 0.000 0.248 259 I C 1.011 177.126 176.117 -0.004 0.000 1.115 259 I CA 0.866 62.222 61.300 0.093 0.000 1.392 259 I CB -0.910 37.140 38.000 0.084 0.000 1.065 259 I HN 0.113 nan 8.210 nan 0.000 0.418 260 N N 1.732 120.448 118.700 0.027 0.000 2.236 260 N HA -0.142 4.597 4.740 -0.002 0.000 0.274 260 N C 1.034 176.526 175.510 -0.030 0.000 1.339 260 N CA 1.253 54.319 53.050 0.026 0.000 0.845 260 N CB 0.412 38.955 38.487 0.093 0.000 1.091 260 N HN 0.542 nan 8.380 nan 0.000 0.489 261 G N 2.985 111.767 108.800 -0.029 0.000 2.179 261 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.260 261 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.260 261 G C 0.255 175.119 174.900 -0.060 0.000 0.977 261 G CA 0.100 45.174 45.100 -0.043 0.000 0.641 261 G HN 0.656 nan 8.290 nan 0.000 0.533 262 R N 0.184 120.642 120.500 -0.070 0.000 2.598 262 R HA 0.469 4.808 4.340 -0.002 0.000 0.279 262 R C 0.048 176.328 176.300 -0.033 0.000 0.984 262 R CA -0.841 55.218 56.100 -0.069 0.000 0.999 262 R CB 0.452 30.687 30.300 -0.108 0.000 1.114 262 R HN 0.202 nan 8.270 nan 0.000 0.493 263 N N 0.870 119.560 118.700 -0.016 0.000 2.354 263 N HA 0.037 4.776 4.740 -0.002 0.000 0.246 263 N C 1.210 176.742 175.510 0.037 0.000 1.285 263 N CA -0.072 52.981 53.050 0.004 0.000 0.925 263 N CB 0.451 38.947 38.487 0.016 0.000 1.174 263 N HN 0.447 nan 8.380 nan 0.000 0.478 264 L N -0.078 121.172 121.223 0.045 0.000 2.093 264 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 264 L C 2.130 179.173 176.870 0.288 0.000 1.085 264 L CA 1.087 56.002 54.840 0.125 0.000 0.755 264 L CB -0.475 41.588 42.059 0.006 0.000 0.904 264 L HN 0.617 nan 8.230 nan 0.000 0.435 265 S N -1.536 114.274 115.700 0.183 0.000 2.453 265 S HA -0.136 4.332 4.470 -0.002 0.000 0.231 265 S C 1.339 176.004 174.600 0.108 0.000 1.005 265 S CA 0.938 59.221 58.200 0.139 0.000 0.949 265 S CB -0.324 62.928 63.200 0.086 0.000 0.774 265 S HN 0.338 nan 8.310 nan 0.000 0.510 266 D N 0.846 121.306 120.400 0.100 0.000 2.363 266 D HA 0.239 4.878 4.640 -0.002 0.000 0.220 266 D C 0.381 176.773 176.300 0.153 0.000 0.994 266 D CA 0.125 54.174 54.000 0.081 0.000 0.890 266 D CB -0.215 40.597 40.800 0.021 0.000 0.906 266 D HN 0.287 nan 8.370 nan 0.000 0.530 267 L N 0.000 121.351 121.223 0.214 0.000 2.949 267 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 267 L CA 0.000 55.031 54.840 0.318 0.000 0.813 267 L CB 0.000 42.268 42.059 0.348 0.000 0.961 267 L HN 0.000 nan 8.230 nan 0.000 0.502