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 3efe_1_A DATA FIRST_RESID 3 DATA SEQUENCE TKKAFLYVFN TMSDWEYGYL IAELNSGRYF KKDLAPLKVI TVGANKEMIT DATA SEQUENCE TMGGLRIKPD ISLDECTLES KDLLILPGGT TWSEEIHQPI LERIGQALKI DATA SEQUENCE GTIVAAICGA TDALANMGYL DTRKHTSNNL EYTKMVCPNY KGEKFYELGP DATA SEQUENCE AVSDANLVTA SGIAPLEFAM EVLKKIDVFT LDALHSWYNL NKTHKPEYFF DATA SEQUENCE QLMNSINK 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.703 174.700 0.005 0.000 1.109 3 T CA 0.000 62.103 62.100 0.005 0.000 1.349 3 T CB 0.000 68.871 68.868 0.005 0.000 0.612 4 K N 2.074 122.472 120.400 -0.004 0.000 2.156 4 K HA 0.871 5.191 4.320 0.000 0.000 0.250 4 K C -0.732 175.844 176.600 -0.040 0.000 0.955 4 K CA -1.141 55.142 56.287 -0.007 0.000 0.855 4 K CB 1.559 34.052 32.500 -0.011 0.000 1.101 4 K HN 0.139 nan 8.250 nan 0.000 0.434 5 K N 0.340 120.699 120.400 -0.067 0.000 2.352 5 K HA 0.643 4.963 4.320 0.000 0.000 0.240 5 K C -1.149 175.268 176.600 -0.306 0.000 1.017 5 K CA -1.037 55.112 56.287 -0.231 0.000 0.851 5 K CB 2.211 34.495 32.500 -0.360 0.000 1.261 5 K HN 0.834 nan 8.250 nan 0.000 0.451 6 A N 1.366 123.890 122.820 -0.494 0.000 2.356 6 A HA 0.797 5.117 4.320 0.000 0.000 0.310 6 A C -1.420 175.834 177.584 -0.550 0.000 1.075 6 A CA -0.620 51.213 52.037 -0.340 0.000 0.746 6 A CB 0.377 19.293 19.000 -0.140 0.000 1.221 6 A HN 0.480 nan 8.150 nan 0.000 0.443 7 F N 1.293 121.266 119.950 0.038 0.000 2.551 7 F HA 0.651 5.178 4.527 0.000 0.000 0.316 7 F C -0.360 175.482 175.800 0.070 0.000 1.089 7 F CA -0.874 57.157 58.000 0.051 0.000 0.915 7 F CB 2.276 41.309 39.000 0.055 0.000 1.186 7 F HN 0.451 nan 8.300 nan 0.000 0.456 8 L N 3.531 124.901 121.223 0.246 0.000 2.325 8 L HA 0.487 4.827 4.340 0.000 0.000 0.281 8 L C -1.394 175.610 176.870 0.223 0.000 1.004 8 L CA -0.728 54.212 54.840 0.167 0.000 0.823 8 L CB 0.755 42.820 42.059 0.009 0.000 1.236 8 L HN 0.544 nan 8.230 nan 0.000 0.415 9 Y N 5.762 126.145 120.300 0.139 0.000 2.537 9 Y HA 0.459 5.009 4.550 0.000 0.000 0.339 9 Y C -0.325 175.687 175.900 0.187 0.000 1.066 9 Y CA -0.381 57.828 58.100 0.181 0.000 1.357 9 Y CB 0.611 39.222 38.460 0.252 0.000 1.175 9 Y HN 0.464 nan 8.280 nan 0.000 0.525 10 V N 6.527 126.327 119.914 -0.190 0.000 2.513 10 V HA 0.854 4.974 4.120 0.000 0.000 0.299 10 V C -0.969 174.904 176.094 -0.369 0.000 1.035 10 V CA -0.975 61.145 62.300 -0.301 0.000 0.889 10 V CB 1.143 32.844 31.823 -0.204 0.000 0.988 10 V HN 0.720 nan 8.190 nan 0.000 0.440 11 F N 0.777 120.434 119.950 -0.489 0.000 2.741 11 F HA 0.603 5.130 4.527 0.000 0.000 0.311 11 F C -0.775 174.879 175.800 -0.243 0.000 1.149 11 F CA -1.429 56.318 58.000 -0.421 0.000 0.930 11 F CB 0.923 39.568 39.000 -0.591 0.000 1.312 11 F HN 0.502 nan 8.300 nan 0.000 0.450 12 N N 0.524 119.203 118.700 -0.034 0.000 2.454 12 N HA 0.402 5.142 4.740 0.000 0.000 0.260 12 N C -0.158 175.286 175.510 -0.111 0.000 1.218 12 N CA 1.169 54.167 53.050 -0.087 0.000 0.904 12 N CB 0.625 39.103 38.487 -0.015 0.000 1.065 12 N HN 0.904 nan 8.380 nan 0.000 0.462 13 T N -0.796 113.649 114.554 -0.182 0.000 5.396 13 T HA -0.184 4.166 4.350 0.000 0.000 0.267 13 T C 0.093 174.633 174.700 -0.267 0.000 2.216 13 T CA 0.528 62.555 62.100 -0.122 0.000 3.793 13 T CB -1.451 67.438 68.868 0.035 0.000 0.379 13 T HN 0.710 nan 8.240 nan 0.000 1.014 14 M N 0.721 119.946 119.600 -0.624 0.000 2.249 14 M HA 0.530 5.010 4.480 0.000 0.000 0.340 14 M C -0.064 176.093 176.300 -0.238 0.000 1.166 14 M CA 0.400 55.293 55.300 -0.679 0.000 1.115 14 M CB 0.577 32.555 32.600 -1.037 0.000 1.606 14 M HN 0.015 nan 8.290 nan 0.000 0.448 15 S N 3.120 118.676 115.700 -0.239 0.000 2.411 15 S HA 0.115 4.585 4.470 0.000 0.000 0.304 15 S C 0.088 174.271 174.600 -0.695 0.000 1.098 15 S CA -0.630 57.226 58.200 -0.574 0.000 1.068 15 S CB 0.589 63.148 63.200 -1.067 0.000 1.032 15 S HN 0.772 nan 8.310 nan 0.000 0.511 16 D N 1.962 122.113 120.400 -0.415 0.000 2.158 16 D HA -0.177 4.463 4.640 0.000 0.000 0.197 16 D C 1.554 177.437 176.300 -0.696 0.000 0.995 16 D CA 1.440 55.131 54.000 -0.516 0.000 0.846 16 D CB -0.075 40.660 40.800 -0.110 0.000 0.941 16 D HN 0.910 nan 8.370 nan 0.000 0.456 17 W N 1.194 122.287 121.300 -0.345 0.000 2.800 17 W HA 0.177 4.837 4.660 0.000 0.000 0.249 17 W C 1.326 177.743 176.519 -0.170 0.000 1.294 17 W CA 0.072 57.270 57.345 -0.244 0.000 1.402 17 W CB -0.300 29.092 29.460 -0.112 0.000 1.126 17 W HN -0.087 nan 8.180 nan 0.000 0.652 18 E N -0.011 119.730 120.200 -0.764 0.000 2.170 18 E HA -0.112 4.238 4.350 0.000 0.000 0.191 18 E C 1.285 177.894 176.600 0.015 0.000 0.981 18 E CA 1.281 57.432 56.400 -0.414 0.000 0.830 18 E CB -0.286 29.061 29.700 -0.588 0.000 0.775 18 E HN 0.644 nan 8.360 nan 0.000 0.470 19 Y N -2.930 117.407 120.300 0.062 0.000 2.481 19 Y HA 0.501 5.051 4.550 0.000 0.000 0.247 19 Y C 1.827 177.841 175.900 0.189 0.000 1.151 19 Y CA -0.058 58.158 58.100 0.194 0.000 1.238 19 Y CB -0.416 38.122 38.460 0.129 0.000 1.179 19 Y HN -0.127 nan 8.280 nan 0.000 0.524 20 G N 0.585 109.381 108.800 -0.007 0.000 2.394 20 G HA2 -0.228 3.732 3.960 0.000 0.000 0.215 20 G HA3 -0.228 3.732 3.960 0.000 0.000 0.215 20 G C 1.053 176.027 174.900 0.124 0.000 1.165 20 G CA 0.960 46.049 45.100 -0.018 0.000 0.784 20 G HN 0.442 nan 8.290 nan 0.000 0.535 21 Y N -0.093 120.339 120.300 0.220 0.000 2.145 21 Y HA -0.036 4.514 4.550 0.000 0.000 0.286 21 Y C 2.634 178.707 175.900 0.290 0.000 1.145 21 Y CA 0.837 59.130 58.100 0.321 0.000 1.148 21 Y CB -0.656 38.068 38.460 0.440 0.000 0.981 21 Y HN 0.150 nan 8.280 nan 0.000 0.507 22 L N 0.955 122.434 121.223 0.427 0.000 1.971 22 L HA -0.229 4.111 4.340 0.000 0.000 0.215 22 L C 2.306 179.279 176.870 0.173 0.000 1.072 22 L CA 1.970 56.942 54.840 0.221 0.000 0.758 22 L CB -1.231 40.941 42.059 0.188 0.000 0.889 22 L HN 0.427 nan 8.230 nan 0.000 0.433 23 I N -2.908 117.792 120.570 0.217 0.000 2.361 23 I HA -0.123 4.047 4.170 0.000 0.000 0.251 23 I C 2.302 178.487 176.117 0.113 0.000 1.133 23 I CA 1.454 62.847 61.300 0.156 0.000 1.413 23 I CB -0.854 37.255 38.000 0.183 0.000 1.073 23 I HN 0.166 nan 8.210 nan 0.000 0.424 24 A N 1.238 124.140 122.820 0.136 0.000 1.872 24 A HA -0.111 4.209 4.320 0.000 0.000 0.214 24 A C 2.237 179.855 177.584 0.058 0.000 1.187 24 A CA 1.417 53.509 52.037 0.092 0.000 0.614 24 A CB -0.539 18.532 19.000 0.118 0.000 0.826 24 A HN 0.444 nan 8.150 nan 0.000 0.442 25 E N 0.201 120.470 120.200 0.115 0.000 2.118 25 E HA -0.156 4.194 4.350 0.000 0.000 0.195 25 E C 1.991 178.615 176.600 0.039 0.000 0.992 25 E CA 1.040 57.492 56.400 0.086 0.000 0.804 25 E CB -0.429 29.315 29.700 0.074 0.000 0.741 25 E HN 0.676 nan 8.360 nan 0.000 0.458 26 L N 0.422 121.688 121.223 0.072 0.000 2.127 26 L HA -0.065 4.275 4.340 0.000 0.000 0.203 26 L C 2.206 179.052 176.870 -0.041 0.000 1.080 26 L CA 0.837 55.758 54.840 0.134 0.000 0.768 26 L CB -0.253 41.884 42.059 0.129 0.000 0.924 26 L HN 0.084 nan 8.230 nan 0.000 0.444 27 N N -0.355 118.318 118.700 -0.045 0.000 2.354 27 N HA -0.145 4.595 4.740 0.000 0.000 0.179 27 N C 1.978 177.408 175.510 -0.134 0.000 1.021 27 N CA 1.350 54.359 53.050 -0.068 0.000 0.887 27 N CB 0.133 38.603 38.487 -0.029 0.000 0.974 27 N HN 0.286 nan 8.380 nan 0.000 0.437 28 S N -1.402 114.193 115.700 -0.176 0.000 2.406 28 S HA 0.145 4.615 4.470 0.000 0.000 0.224 28 S C 1.659 176.028 174.600 -0.384 0.000 1.030 28 S CA 0.862 58.929 58.200 -0.221 0.000 0.958 28 S CB -0.663 62.425 63.200 -0.187 0.000 0.811 28 S HN 0.433 nan 8.310 nan 0.000 0.489 29 G N 2.661 111.048 108.800 -0.689 0.000 2.153 29 G HA2 -0.387 3.573 3.960 0.000 0.000 0.252 29 G HA3 -0.387 3.573 3.960 0.000 0.000 0.252 29 G C 0.865 175.293 174.900 -0.786 0.000 0.994 29 G CA 0.619 44.937 45.100 -1.304 0.000 0.698 29 G HN 0.844 nan 8.290 nan 0.000 0.521 30 R N -1.519 118.660 120.500 -0.535 0.000 2.189 30 R HA 0.090 4.430 4.340 0.000 0.000 0.218 30 R C 1.306 177.410 176.300 -0.327 0.000 1.074 30 R CA 1.505 57.352 56.100 -0.422 0.000 0.991 30 R CB -0.118 29.877 30.300 -0.508 0.000 0.883 30 R HN 0.429 nan 8.270 nan 0.000 0.457 31 Y N -0.011 120.173 120.300 -0.192 0.000 2.660 31 Y HA 0.386 4.936 4.550 0.000 0.000 0.254 31 Y C -0.155 175.468 175.900 -0.460 0.000 1.176 31 Y CA -2.120 55.732 58.100 -0.414 0.000 1.195 31 Y CB -0.143 37.856 38.460 -0.768 0.000 1.190 31 Y HN -0.121 nan 8.280 nan 0.000 0.535 32 F N 1.442 121.273 119.950 -0.198 0.000 2.506 32 F HA 0.108 4.635 4.527 0.000 0.000 0.351 32 F C 1.117 176.874 175.800 -0.072 0.000 1.136 32 F CA -0.883 57.078 58.000 -0.065 0.000 1.298 32 F CB 0.649 39.665 39.000 0.027 0.000 1.145 32 F HN -0.205 nan 8.300 nan 0.000 0.593 33 K N 1.961 122.432 120.400 0.118 0.000 2.611 33 K HA -0.135 4.185 4.320 0.000 0.000 0.280 33 K C 0.854 177.509 176.600 0.092 0.000 0.964 33 K CA 0.018 56.343 56.287 0.063 0.000 1.029 33 K CB 0.382 32.898 32.500 0.026 0.000 0.862 33 K HN 0.459 nan 8.250 nan 0.000 0.501 34 K N 1.931 122.363 120.400 0.054 0.000 2.365 34 K HA -0.100 4.220 4.320 0.000 0.000 0.199 34 K C 0.944 177.573 176.600 0.049 0.000 1.045 34 K CA 1.206 57.522 56.287 0.049 0.000 0.962 34 K CB -0.123 32.394 32.500 0.028 0.000 0.759 34 K HN 0.657 nan 8.250 nan 0.000 0.469 35 D N -0.257 120.170 120.400 0.045 0.000 2.349 35 D HA -0.062 4.578 4.640 0.000 0.000 0.224 35 D C 0.403 176.737 176.300 0.056 0.000 1.029 35 D CA 0.111 54.134 54.000 0.039 0.000 0.879 35 D CB -0.132 40.682 40.800 0.023 0.000 0.906 35 D HN 0.046 nan 8.370 nan 0.000 0.528 36 L N 0.654 121.936 121.223 0.099 0.000 2.307 36 L HA 0.633 4.973 4.340 0.000 0.000 0.284 36 L C 0.338 177.332 176.870 0.206 0.000 1.023 36 L CA -1.207 53.721 54.840 0.147 0.000 0.810 36 L CB 1.818 43.966 42.059 0.147 0.000 1.231 36 L HN -0.078 nan 8.230 nan 0.000 0.423 37 A N 4.616 127.531 122.820 0.158 0.000 2.287 37 A HA 0.701 5.021 4.320 0.000 0.000 0.273 37 A C -2.365 175.311 177.584 0.152 0.000 1.091 37 A CA -1.388 50.712 52.037 0.105 0.000 0.817 37 A CB -0.164 18.867 19.000 0.052 0.000 1.069 37 A HN 0.461 nan 8.150 nan 0.000 0.492 38 P HA 0.147 nan 4.420 nan 0.000 0.266 38 P C -0.778 176.560 177.300 0.064 0.000 1.193 38 P CA 0.038 63.061 63.100 -0.128 0.000 0.770 38 P CB 0.252 31.848 31.700 -0.172 0.000 0.836 39 L N 3.406 124.715 121.223 0.143 0.000 2.314 39 L HA 0.269 4.609 4.340 0.000 0.000 0.275 39 L C -0.101 176.778 176.870 0.014 0.000 1.068 39 L CA -0.339 54.577 54.840 0.126 0.000 0.894 39 L CB -0.326 41.860 42.059 0.213 0.000 1.275 39 L HN 0.161 nan 8.230 nan 0.000 0.432 40 K N 3.211 123.589 120.400 -0.036 0.000 2.412 40 K HA 0.244 4.564 4.320 0.000 0.000 0.281 40 K C -0.494 176.045 176.600 -0.103 0.000 1.027 40 K CA -0.281 55.968 56.287 -0.063 0.000 0.989 40 K CB 0.909 33.370 32.500 -0.065 0.000 0.935 40 K HN 0.356 nan 8.250 nan 0.000 0.475 41 V N 5.960 125.831 119.914 -0.072 0.000 2.339 41 V HA 0.133 4.253 4.120 0.000 0.000 0.261 41 V C 0.159 176.213 176.094 -0.067 0.000 1.058 41 V CA -0.380 61.877 62.300 -0.072 0.000 0.897 41 V CB -0.250 31.565 31.823 -0.014 0.000 1.052 41 V HN 0.575 nan 8.190 nan 0.000 0.480 42 I N 4.973 125.468 120.570 -0.125 0.000 2.352 42 I HA 0.208 4.378 4.170 0.000 0.000 0.290 42 I C 1.006 177.188 176.117 0.107 0.000 1.036 42 I CA 0.014 61.303 61.300 -0.020 0.000 1.336 42 I CB 1.355 39.333 38.000 -0.037 0.000 1.407 42 I HN 0.635 nan 8.210 nan 0.000 0.497 43 T N 4.208 118.815 114.554 0.088 0.000 2.794 43 T HA 0.450 4.800 4.350 0.000 0.000 0.296 43 T C -0.194 174.591 174.700 0.143 0.000 0.949 43 T CA -0.749 61.406 62.100 0.092 0.000 1.101 43 T CB 1.130 70.011 68.868 0.021 0.000 0.905 43 T HN 0.430 nan 8.240 nan 0.000 0.516 44 V N 1.273 121.299 119.914 0.186 0.000 2.349 44 V HA 0.876 4.996 4.120 0.000 0.000 0.284 44 V C 0.288 176.518 176.094 0.226 0.000 1.014 44 V CA -0.529 61.892 62.300 0.203 0.000 0.826 44 V CB 0.844 32.799 31.823 0.220 0.000 1.009 44 V HN 1.182 nan 8.190 nan 0.000 0.431 45 G N 3.008 111.894 108.800 0.143 0.000 2.502 45 G HA2 0.589 4.549 3.960 0.000 0.000 0.305 45 G HA3 0.589 4.549 3.960 0.000 0.000 0.305 45 G C 0.900 175.929 174.900 0.215 0.000 1.190 45 G CA -0.313 44.857 45.100 0.117 0.000 0.933 45 G HN 1.402 nan 8.290 nan 0.000 0.503 46 A N 0.293 123.255 122.820 0.235 0.000 1.933 46 A HA 0.015 4.335 4.320 0.000 0.000 0.218 46 A C 1.323 178.952 177.584 0.075 0.000 1.175 46 A CA 1.661 53.810 52.037 0.188 0.000 0.628 46 A CB -0.568 18.503 19.000 0.118 0.000 0.814 46 A HN 0.836 nan 8.150 nan 0.000 0.444 47 N N -2.446 116.282 118.700 0.047 0.000 3.343 47 N HA 0.305 5.045 4.740 0.000 0.000 0.330 47 N C -0.706 174.818 175.510 0.023 0.000 1.560 47 N CA -0.761 52.303 53.050 0.025 0.000 0.752 47 N CB 0.699 39.189 38.487 0.006 0.000 1.863 47 N HN -0.025 nan 8.380 nan 0.000 0.636 48 K N -0.239 120.169 120.400 0.013 0.000 2.446 48 K HA 0.183 4.503 4.320 0.000 0.000 0.203 48 K C -0.574 176.027 176.600 0.002 0.000 1.027 48 K CA -0.082 56.212 56.287 0.012 0.000 1.166 48 K CB 0.284 32.792 32.500 0.013 0.000 0.869 48 K HN 0.357 nan 8.250 nan 0.000 0.504 49 E N 1.083 121.280 120.200 -0.004 0.000 2.313 49 E HA 0.149 4.499 4.350 0.000 0.000 0.272 49 E C 0.354 176.942 176.600 -0.019 0.000 1.038 49 E CA -0.187 56.206 56.400 -0.012 0.000 0.863 49 E CB 0.844 30.535 29.700 -0.015 0.000 1.060 49 E HN 0.091 nan 8.360 nan 0.000 0.402 50 M N 2.751 122.339 119.600 -0.020 0.000 2.260 50 M HA 0.023 4.504 4.480 0.000 0.000 0.348 50 M C 0.340 176.618 176.300 -0.037 0.000 1.342 50 M CA 0.158 55.443 55.300 -0.026 0.000 1.040 50 M CB -0.452 32.136 32.600 -0.020 0.000 1.810 50 M HN 0.375 nan 8.290 nan 0.000 0.453 51 I N 0.465 121.003 120.570 -0.053 0.000 2.693 51 I HA 0.608 4.778 4.170 0.000 0.000 0.303 51 I C -0.453 175.621 176.117 -0.073 0.000 1.025 51 I CA -0.345 60.911 61.300 -0.073 0.000 1.086 51 I CB 2.026 39.958 38.000 -0.113 0.000 1.268 51 I HN 0.442 nan 8.210 nan 0.000 0.440 52 T N 3.044 117.554 114.554 -0.074 0.000 2.779 52 T HA 0.520 4.870 4.350 0.000 0.000 0.280 52 T C 0.212 174.855 174.700 -0.095 0.000 0.987 52 T CA -0.468 61.594 62.100 -0.064 0.000 0.966 52 T CB 0.906 69.751 68.868 -0.039 0.000 0.933 52 T HN 0.962 nan 8.240 nan 0.000 0.442 53 T N 1.107 115.611 114.554 -0.082 0.000 2.813 53 T HA 0.221 4.571 4.350 0.000 0.000 0.297 53 T C 1.658 176.328 174.700 -0.050 0.000 1.036 53 T CA -0.718 61.328 62.100 -0.090 0.000 1.044 53 T CB 0.506 69.358 68.868 -0.027 0.000 0.993 53 T HN 0.616 nan 8.240 nan 0.000 0.535 54 M N 1.165 120.740 119.600 -0.041 0.000 2.144 54 M HA -0.038 4.442 4.480 0.000 0.000 0.260 54 M C 2.069 178.395 176.300 0.043 0.000 1.067 54 M CA 2.349 57.661 55.300 0.020 0.000 1.095 54 M CB -0.927 31.716 32.600 0.071 0.000 1.365 54 M HN 0.914 nan 8.290 nan 0.000 0.406 55 G N -1.617 107.209 108.800 0.043 0.000 2.744 55 G HA2 0.243 4.203 3.960 0.000 0.000 0.211 55 G HA3 0.243 4.203 3.960 0.000 0.000 0.211 55 G C 0.962 175.874 174.900 0.020 0.000 1.143 55 G CA 0.548 45.673 45.100 0.042 0.000 0.788 55 G HN 0.775 nan 8.290 nan 0.000 0.534 56 G N -0.734 108.071 108.800 0.008 0.000 2.184 56 G HA2 -0.217 3.743 3.960 0.000 0.000 0.206 56 G HA3 -0.217 3.743 3.960 0.000 0.000 0.206 56 G C 0.327 175.224 174.900 -0.005 0.000 0.995 56 G CA -0.126 44.974 45.100 0.000 0.000 0.651 56 G HN 0.409 nan 8.290 nan 0.000 0.511 57 L N 1.647 122.868 121.223 -0.004 0.000 2.410 57 L HA 0.385 4.725 4.340 0.000 0.000 0.273 57 L C 0.963 177.823 176.870 -0.017 0.000 1.152 57 L CA -0.398 54.440 54.840 -0.004 0.000 0.855 57 L CB 0.491 42.555 42.059 0.009 0.000 1.129 57 L HN 0.076 nan 8.230 nan 0.000 0.463 58 R N 5.255 125.746 120.500 -0.015 0.000 2.205 58 R HA 0.471 4.811 4.340 0.000 0.000 0.342 58 R C -0.656 175.631 176.300 -0.022 0.000 1.058 58 R CA -0.294 55.793 56.100 -0.022 0.000 0.904 58 R CB 0.543 30.834 30.300 -0.016 0.000 1.089 58 R HN 0.540 nan 8.270 nan 0.000 0.471 59 I N 2.547 123.097 120.570 -0.034 0.000 2.460 59 I HA 0.215 4.386 4.170 0.000 0.000 0.298 59 I C 0.116 176.213 176.117 -0.032 0.000 0.989 59 I CA -0.971 60.308 61.300 -0.034 0.000 1.173 59 I CB 1.735 39.704 38.000 -0.051 0.000 1.338 59 I HN 0.166 nan 8.210 nan 0.000 0.456 60 K N 8.098 128.485 120.400 -0.021 0.000 2.334 60 K HA 0.466 4.786 4.320 0.000 0.000 0.265 60 K C -2.614 173.982 176.600 -0.008 0.000 1.039 60 K CA -1.892 54.388 56.287 -0.013 0.000 0.920 60 K CB 0.877 33.373 32.500 -0.006 0.000 1.160 60 K HN 0.081 nan 8.250 nan 0.000 0.451 61 P HA 0.007 nan 4.420 nan 0.000 0.264 61 P C -0.256 177.059 177.300 0.025 0.000 1.183 61 P CA -0.030 63.075 63.100 0.009 0.000 0.763 61 P CB 0.756 32.464 31.700 0.014 0.000 0.807 62 D N 1.883 122.308 120.400 0.041 0.000 2.097 62 D HA -0.051 4.589 4.640 0.000 0.000 0.197 62 D C 1.108 177.442 176.300 0.058 0.000 0.984 62 D CA 1.500 55.529 54.000 0.048 0.000 0.826 62 D CB -0.090 40.745 40.800 0.059 0.000 0.973 62 D HN 0.438 nan 8.370 nan 0.000 0.460 63 I N -2.554 118.063 120.570 0.079 0.000 2.934 63 I HA 0.437 4.607 4.170 0.000 0.000 0.306 63 I C -0.324 175.834 176.117 0.068 0.000 1.110 63 I CA -1.071 60.274 61.300 0.074 0.000 1.019 63 I CB 2.425 40.484 38.000 0.098 0.000 1.227 63 I HN -0.181 nan 8.210 nan 0.000 0.434 64 S N 3.189 118.919 115.700 0.049 0.000 2.632 64 S HA 0.276 4.746 4.470 0.000 0.000 0.271 64 S C 0.781 175.403 174.600 0.037 0.000 1.260 64 S CA -0.702 57.526 58.200 0.047 0.000 1.010 64 S CB 1.779 64.996 63.200 0.029 0.000 0.965 64 S HN 0.833 nan 8.310 nan 0.000 0.534 65 L N 0.767 122.015 121.223 0.042 0.000 2.079 65 L HA -0.079 4.261 4.340 0.000 0.000 0.210 65 L C 1.458 178.308 176.870 -0.032 0.000 1.081 65 L CA 2.048 56.888 54.840 -0.001 0.000 0.752 65 L CB -0.992 41.068 42.059 0.003 0.000 0.896 65 L HN 0.753 nan 8.230 nan 0.000 0.433 66 D N -0.413 119.979 120.400 -0.014 0.000 2.264 66 D HA -0.139 4.501 4.640 0.000 0.000 0.208 66 D C 1.892 178.180 176.300 -0.020 0.000 0.966 66 D CA 1.032 55.020 54.000 -0.019 0.000 0.864 66 D CB 0.022 40.817 40.800 -0.009 0.000 0.933 66 D HN 0.551 nan 8.370 nan 0.000 0.499 67 E N -0.588 119.606 120.200 -0.010 0.000 2.481 67 E HA 0.024 4.374 4.350 0.000 0.000 0.195 67 E C 0.221 176.812 176.600 -0.016 0.000 1.047 67 E CA -0.113 56.286 56.400 -0.001 0.000 0.867 67 E CB 0.365 30.078 29.700 0.021 0.000 0.858 67 E HN 0.131 nan 8.360 nan 0.000 0.513 68 C N 1.391 120.651 119.300 -0.067 0.000 2.307 68 C HA 0.354 4.814 4.460 0.000 0.000 0.340 68 C C 0.170 175.048 174.990 -0.186 0.000 1.275 68 C CA -0.324 58.592 59.018 -0.170 0.000 1.811 68 C CB 0.006 27.561 27.740 -0.309 0.000 2.372 68 C HN 0.055 nan 8.230 nan 0.000 0.531 69 T N 7.849 122.305 114.554 -0.165 0.000 2.772 69 T HA 0.427 4.777 4.350 0.000 0.000 0.288 69 T C -0.416 174.192 174.700 -0.153 0.000 0.994 69 T CA -0.141 61.889 62.100 -0.117 0.000 0.951 69 T CB 0.661 69.514 68.868 -0.025 0.000 0.933 69 T HN 0.608 nan 8.240 nan 0.000 0.447 70 L N 3.883 125.004 121.223 -0.170 0.000 2.264 70 L HA 0.488 4.828 4.340 0.000 0.000 0.289 70 L C 0.636 177.489 176.870 -0.028 0.000 1.044 70 L CA -0.510 54.257 54.840 -0.121 0.000 0.807 70 L CB 0.881 42.843 42.059 -0.161 0.000 1.192 70 L HN 0.595 nan 8.230 nan 0.000 0.425 71 E N 1.278 121.499 120.200 0.036 0.000 2.334 71 E HA 0.325 4.675 4.350 0.000 0.000 0.256 71 E C -0.791 175.823 176.600 0.024 0.000 0.958 71 E CA -0.901 55.515 56.400 0.027 0.000 0.821 71 E CB 1.850 31.577 29.700 0.045 0.000 1.269 71 E HN 0.444 nan 8.360 nan 0.000 0.413 72 S N 0.224 115.930 115.700 0.009 0.000 2.549 72 S HA 0.007 4.477 4.470 0.000 0.000 0.283 72 S C 0.204 174.809 174.600 0.007 0.000 1.320 72 S CA 0.372 58.572 58.200 0.000 0.000 1.058 72 S CB -0.107 63.090 63.200 -0.007 0.000 0.882 72 S HN 0.646 nan 8.310 nan 0.000 0.498 73 K N 0.910 121.310 120.400 -0.000 0.000 3.529 73 K HA -0.165 4.155 4.320 0.000 0.000 0.313 73 K C -0.393 176.213 176.600 0.011 0.000 1.316 73 K CA 1.355 57.639 56.287 -0.005 0.000 0.988 73 K CB -1.507 30.984 32.500 -0.015 0.000 1.252 73 K HN 0.644 nan 8.250 nan 0.000 0.438 74 D N 0.364 120.794 120.400 0.049 0.000 2.354 74 D HA 0.238 4.878 4.640 0.000 0.000 0.238 74 D C -0.142 176.212 176.300 0.090 0.000 1.250 74 D CA 0.040 54.102 54.000 0.103 0.000 0.911 74 D CB 0.502 41.444 40.800 0.236 0.000 1.163 74 D HN 0.040 nan 8.370 nan 0.000 0.456 75 L N 1.391 122.688 121.223 0.123 0.000 2.362 75 L HA 0.479 4.819 4.340 0.000 0.000 0.275 75 L C -1.727 175.271 176.870 0.213 0.000 0.998 75 L CA -0.813 54.086 54.840 0.097 0.000 0.820 75 L CB 1.551 43.622 42.059 0.019 0.000 1.270 75 L HN 0.195 nan 8.230 nan 0.000 0.415 76 L N 6.202 127.525 121.223 0.166 0.000 2.333 76 L HA 0.654 4.994 4.340 0.000 0.000 0.280 76 L C -1.103 175.869 176.870 0.170 0.000 1.004 76 L CA -0.119 54.839 54.840 0.196 0.000 0.820 76 L CB 1.436 43.563 42.059 0.115 0.000 1.247 76 L HN 0.564 nan 8.230 nan 0.000 0.416 77 I N 6.127 126.826 120.570 0.215 0.000 2.354 77 I HA 0.372 4.542 4.170 0.000 0.000 0.292 77 I C -0.774 175.526 176.117 0.304 0.000 0.989 77 I CA -0.408 61.047 61.300 0.259 0.000 1.188 77 I CB 1.317 39.468 38.000 0.252 0.000 1.342 77 I HN 0.409 nan 8.210 nan 0.000 0.457 78 L N 8.377 129.793 121.223 0.323 0.000 2.324 78 L HA 0.489 4.829 4.340 0.000 0.000 0.274 78 L C -2.421 174.670 176.870 0.368 0.000 1.012 78 L CA -1.845 53.226 54.840 0.385 0.000 0.859 78 L CB 0.802 43.006 42.059 0.242 0.000 1.224 78 L HN 0.282 nan 8.230 nan 0.000 0.429 79 P HA 0.154 nan 4.420 nan 0.000 0.274 79 P C 0.276 177.898 177.300 0.537 0.000 1.246 79 P CA -0.213 63.111 63.100 0.372 0.000 0.795 79 P CB 0.698 32.586 31.700 0.312 0.000 1.006 80 G N -0.827 108.140 108.800 0.278 0.000 2.572 80 G HA2 0.549 4.509 3.960 0.000 0.000 0.261 80 G HA3 0.549 4.509 3.960 0.000 0.000 0.261 80 G C -0.167 174.994 174.900 0.435 0.000 1.197 80 G CA -0.135 45.176 45.100 0.352 0.000 0.870 80 G HN 0.737 nan 8.290 nan 0.000 0.548 81 G N -1.778 107.322 108.800 0.499 0.000 2.441 81 G HA2 0.490 4.450 3.960 0.000 0.000 0.294 81 G HA3 0.490 4.450 3.960 0.000 0.000 0.294 81 G C 0.140 175.242 174.900 0.336 0.000 1.393 81 G CA 0.539 45.852 45.100 0.354 0.000 0.796 81 G HN 1.173 nan 8.290 nan 0.000 0.494 82 T N -2.769 111.924 114.554 0.232 0.000 3.223 82 T HA 0.405 4.755 4.350 0.000 0.000 0.259 82 T C 0.761 175.569 174.700 0.180 0.000 1.015 82 T CA 0.960 63.179 62.100 0.198 0.000 0.908 82 T CB 0.258 69.214 68.868 0.146 0.000 1.054 82 T HN 0.436 nan 8.240 nan 0.000 0.567 83 T N -0.705 113.949 114.554 0.165 0.000 3.130 83 T HA 0.204 4.554 4.350 0.000 0.000 0.288 83 T C 0.562 175.334 174.700 0.120 0.000 0.936 83 T CA -0.603 61.579 62.100 0.137 0.000 0.897 83 T CB -0.213 68.758 68.868 0.172 0.000 1.178 83 T HN 0.481 nan 8.240 nan 0.000 0.543 84 W N 2.548 123.846 121.300 -0.003 0.000 2.611 84 W HA -0.042 4.618 4.660 0.000 0.000 0.251 84 W C 2.437 178.956 176.519 0.001 0.000 1.265 84 W CA 0.837 58.064 57.345 -0.196 0.000 1.295 84 W CB 0.130 29.468 29.460 -0.203 0.000 1.129 84 W HN 0.313 nan 8.180 nan 0.000 0.630 85 S N -1.062 114.798 115.700 0.268 0.000 2.501 85 S HA 0.035 4.505 4.470 0.000 0.000 0.220 85 S C 0.467 175.167 174.600 0.168 0.000 0.997 85 S CA -0.165 58.149 58.200 0.190 0.000 0.919 85 S CB -0.334 62.944 63.200 0.130 0.000 0.778 85 S HN 0.177 nan 8.310 nan 0.000 0.523 86 E N 1.379 121.688 120.200 0.182 0.000 2.459 86 E HA 0.006 4.356 4.350 0.000 0.000 0.264 86 E C 0.806 177.447 176.600 0.069 0.000 1.055 86 E CA 0.041 56.498 56.400 0.095 0.000 0.957 86 E CB 0.352 30.071 29.700 0.033 0.000 0.952 86 E HN 0.293 nan 8.360 nan 0.000 0.448 87 E N 2.548 122.742 120.200 -0.009 0.000 2.216 87 E HA -0.132 4.218 4.350 0.000 0.000 0.192 87 E C 1.615 178.170 176.600 -0.076 0.000 0.988 87 E CA 0.523 56.914 56.400 -0.015 0.000 0.834 87 E CB -0.110 29.581 29.700 -0.015 0.000 0.772 87 E HN 0.683 nan 8.360 nan 0.000 0.479 88 I N 0.261 120.715 120.570 -0.193 0.000 2.229 88 I HA -0.381 3.789 4.170 0.000 0.000 0.250 88 I C 1.187 177.157 176.117 -0.245 0.000 1.096 88 I CA 1.881 63.018 61.300 -0.272 0.000 1.358 88 I CB -0.047 37.710 38.000 -0.405 0.000 1.047 88 I HN 0.296 nan 8.210 nan 0.000 0.422 89 H N -0.880 118.175 119.070 -0.026 0.000 2.551 89 H HA 0.033 4.589 4.556 0.000 0.000 0.266 89 H C 2.004 177.338 175.328 0.011 0.000 0.964 89 H CA 0.042 56.077 56.048 -0.021 0.000 1.180 89 H CB 0.114 29.845 29.762 -0.051 0.000 1.408 89 H HN 0.310 nan 8.280 nan 0.000 0.563 90 Q N 0.656 120.518 119.800 0.104 0.000 2.096 90 Q HA -0.097 4.243 4.340 0.000 0.000 0.204 90 Q C -0.565 175.460 176.000 0.041 0.000 0.982 90 Q CA 1.422 57.267 55.803 0.070 0.000 0.850 90 Q CB -1.300 27.461 28.738 0.038 0.000 0.901 90 Q HN 0.502 nan 8.270 nan 0.000 0.422 91 P HA -0.152 nan 4.420 nan 0.000 0.215 91 P C 1.567 178.851 177.300 -0.026 0.000 1.157 91 P CA 0.862 63.960 63.100 -0.003 0.000 0.874 91 P CB -0.092 31.602 31.700 -0.010 0.000 0.790 92 I N -0.798 119.734 120.570 -0.065 0.000 2.202 92 I HA -0.167 4.003 4.170 0.000 0.000 0.242 92 I C 2.061 178.146 176.117 -0.053 0.000 1.091 92 I CA 1.526 62.731 61.300 -0.158 0.000 1.368 92 I CB -1.090 36.610 38.000 -0.501 0.000 1.058 92 I HN -0.084 nan 8.210 nan 0.000 0.410 93 L N 0.376 121.622 121.223 0.039 0.000 2.081 93 L HA -0.237 4.103 4.340 0.000 0.000 0.212 93 L C 2.517 179.498 176.870 0.185 0.000 1.080 93 L CA 1.269 56.187 54.840 0.130 0.000 0.754 93 L CB -0.624 41.511 42.059 0.126 0.000 0.893 93 L HN 0.210 nan 8.230 nan 0.000 0.433 94 E N -0.073 120.188 120.200 0.101 0.000 2.072 94 E HA -0.126 4.224 4.350 0.000 0.000 0.191 94 E C 2.309 178.944 176.600 0.058 0.000 0.985 94 E CA 0.862 57.324 56.400 0.103 0.000 0.801 94 E CB -0.180 29.547 29.700 0.045 0.000 0.750 94 E HN 0.364 nan 8.360 nan 0.000 0.452 95 R N 0.347 120.844 120.500 -0.005 0.000 2.189 95 R HA 0.031 4.371 4.340 0.000 0.000 0.223 95 R C 2.409 178.647 176.300 -0.104 0.000 1.092 95 R CA 0.360 56.424 56.100 -0.060 0.000 0.989 95 R CB -0.462 29.786 30.300 -0.087 0.000 0.876 95 R HN 0.260 nan 8.270 nan 0.000 0.457 96 I N 0.162 120.670 120.570 -0.103 0.000 2.454 96 I HA -0.161 4.009 4.170 0.000 0.000 0.254 96 I C 2.423 178.268 176.117 -0.453 0.000 1.156 96 I CA 1.308 62.479 61.300 -0.215 0.000 1.433 96 I CB -0.433 37.484 38.000 -0.140 0.000 1.082 96 I HN 0.204 nan 8.210 nan 0.000 0.432 97 G N 0.767 109.307 108.800 -0.434 0.000 2.404 97 G HA2 -0.257 3.703 3.960 0.000 0.000 0.215 97 G HA3 -0.257 3.703 3.960 0.000 0.000 0.215 97 G C 1.529 176.284 174.900 -0.242 0.000 1.174 97 G CA 0.788 45.602 45.100 -0.477 0.000 0.780 97 G HN 0.564 nan 8.290 nan 0.000 0.537 98 Q N 0.035 119.751 119.800 -0.140 0.000 2.187 98 Q HA 0.295 4.635 4.340 0.000 0.000 0.199 98 Q C 2.602 178.535 176.000 -0.111 0.000 0.957 98 Q CA 1.241 56.983 55.803 -0.101 0.000 0.857 98 Q CB -0.416 28.283 28.738 -0.064 0.000 0.929 98 Q HN 0.307 nan 8.270 nan 0.000 0.453 99 A N 2.046 124.787 122.820 -0.132 0.000 1.892 99 A HA -0.173 4.147 4.320 0.000 0.000 0.218 99 A C 2.210 179.722 177.584 -0.120 0.000 1.188 99 A CA 1.593 53.560 52.037 -0.117 0.000 0.631 99 A CB -0.896 18.030 19.000 -0.123 0.000 0.822 99 A HN 0.403 nan 8.150 nan 0.000 0.447 100 L N -1.079 120.040 121.223 -0.174 0.000 2.131 100 L HA -0.185 4.155 4.340 0.000 0.000 0.210 100 L C 2.620 179.421 176.870 -0.115 0.000 1.092 100 L CA 1.815 56.559 54.840 -0.159 0.000 0.759 100 L CB -0.330 41.587 42.059 -0.235 0.000 0.903 100 L HN 0.428 nan 8.230 nan 0.000 0.435 101 K N 0.471 120.804 120.400 -0.112 0.000 2.031 101 K HA -0.159 4.161 4.320 0.000 0.000 0.205 101 K C 2.095 178.662 176.600 -0.056 0.000 1.049 101 K CA 1.223 57.466 56.287 -0.074 0.000 0.939 101 K CB -0.039 32.422 32.500 -0.065 0.000 0.717 101 K HN 0.156 nan 8.250 nan 0.000 0.438 102 I N -0.299 120.237 120.570 -0.056 0.000 2.756 102 I HA -0.097 4.073 4.170 0.000 0.000 0.262 102 I C 0.700 176.797 176.117 -0.035 0.000 1.225 102 I CA 1.368 62.644 61.300 -0.041 0.000 1.472 102 I CB 0.253 38.230 38.000 -0.039 0.000 1.094 102 I HN 0.514 nan 8.210 nan 0.000 0.454 103 G N 0.544 109.319 108.800 -0.042 0.000 2.138 103 G HA2 -0.245 3.715 3.960 0.000 0.000 0.193 103 G HA3 -0.245 3.715 3.960 0.000 0.000 0.193 103 G C 0.548 175.431 174.900 -0.029 0.000 0.998 103 G CA 0.268 45.347 45.100 -0.035 0.000 0.668 103 G HN 0.563 nan 8.290 nan 0.000 0.516 104 T N 0.639 115.174 114.554 -0.031 0.000 2.926 104 T HA 0.479 4.829 4.350 0.000 0.000 0.307 104 T C 0.914 175.601 174.700 -0.022 0.000 1.059 104 T CA -0.381 61.711 62.100 -0.013 0.000 1.122 104 T CB 0.268 69.135 68.868 -0.002 0.000 0.972 104 T HN 0.453 nan 8.240 nan 0.000 0.545 105 I N 5.499 126.064 120.570 -0.008 0.000 2.379 105 I HA 0.268 4.438 4.170 0.000 0.000 0.290 105 I C 0.524 176.640 176.117 -0.003 0.000 1.063 105 I CA -0.427 60.862 61.300 -0.019 0.000 1.351 105 I CB 0.215 38.195 38.000 -0.034 0.000 1.410 105 I HN 0.531 nan 8.210 nan 0.000 0.505 106 V N 6.499 126.407 119.914 -0.011 0.000 2.459 106 V HA 0.867 4.987 4.120 0.000 0.000 0.295 106 V C -0.145 175.976 176.094 0.045 0.000 1.029 106 V CA -0.345 61.961 62.300 0.011 0.000 0.874 106 V CB 1.562 33.368 31.823 -0.028 0.000 0.985 106 V HN 0.838 nan 8.190 nan 0.000 0.438 107 A N 5.791 128.676 122.820 0.108 0.000 2.340 107 A HA 0.948 5.268 4.320 0.000 0.000 0.297 107 A C -0.128 177.687 177.584 0.384 0.000 1.195 107 A CA -0.025 52.141 52.037 0.215 0.000 0.769 107 A CB 1.050 20.081 19.000 0.053 0.000 1.163 107 A HN 2.042 nan 8.150 nan 0.000 0.472 108 A N 2.610 125.630 122.820 0.334 0.000 2.343 108 A HA 0.801 5.121 4.320 0.000 0.000 0.316 108 A C -0.788 176.746 177.584 -0.083 0.000 1.104 108 A CA -0.412 51.683 52.037 0.097 0.000 0.768 108 A CB 0.769 19.746 19.000 -0.039 0.000 1.213 108 A HN 1.355 nan 8.150 nan 0.000 0.456 109 I N 2.025 122.421 120.570 -0.291 0.000 2.608 109 I HA 0.572 4.742 4.170 0.000 0.000 0.295 109 I C 0.394 176.368 176.117 -0.239 0.000 1.049 109 I CA 0.078 61.086 61.300 -0.487 0.000 1.063 109 I CB 1.375 38.734 38.000 -1.069 0.000 1.248 109 I HN 1.350 nan 8.210 nan 0.000 0.424 110 C N 3.910 123.109 119.300 -0.169 0.000 0.168 110 C HA -0.234 4.226 4.460 0.000 0.000 0.017 110 C C 2.206 177.137 174.990 -0.098 0.000 0.171 110 C CA 0.827 59.798 59.018 -0.079 0.000 0.499 110 C CB -1.633 26.082 27.740 -0.042 0.000 3.212 110 C HN 1.200 nan 8.230 nan 0.000 1.118 111 G N 0.673 109.451 108.800 -0.037 0.000 2.475 111 G HA2 0.049 4.009 3.960 0.000 0.000 0.220 111 G HA3 0.049 4.009 3.960 0.000 0.000 0.220 111 G C 1.788 176.380 174.900 -0.514 0.000 1.125 111 G CA 2.346 47.402 45.100 -0.074 0.000 0.755 111 G HN 1.885 nan 8.290 nan 0.000 0.565 112 A N 0.232 122.647 122.820 -0.675 0.000 1.978 112 A HA -0.049 4.271 4.320 0.000 0.000 0.220 112 A C 2.513 179.687 177.584 -0.683 0.000 1.170 112 A CA 2.418 53.755 52.037 -1.166 0.000 0.636 112 A CB -0.912 17.719 19.000 -0.614 0.000 0.810 112 A HN 0.306 nan 8.150 nan 0.000 0.448 113 T N 0.297 114.628 114.554 -0.372 0.000 2.684 113 T HA -0.150 4.200 4.350 0.000 0.000 0.267 113 T C 1.485 176.037 174.700 -0.246 0.000 1.036 113 T CA 1.726 63.690 62.100 -0.228 0.000 1.148 113 T CB -0.421 68.377 68.868 -0.116 0.000 0.863 113 T HN 0.504 nan 8.240 nan 0.000 0.436 114 D N 1.042 121.293 120.400 -0.249 0.000 2.144 114 D HA 0.063 4.703 4.640 0.000 0.000 0.200 114 D C 2.348 178.512 176.300 -0.227 0.000 0.978 114 D CA 1.040 54.913 54.000 -0.212 0.000 0.833 114 D CB -0.531 40.207 40.800 -0.103 0.000 0.961 114 D HN 0.387 nan 8.370 nan 0.000 0.470 115 A N 0.579 123.194 122.820 -0.341 0.000 1.908 115 A HA -0.169 4.151 4.320 0.000 0.000 0.218 115 A C 2.094 179.536 177.584 -0.236 0.000 1.181 115 A CA 1.109 52.967 52.037 -0.299 0.000 0.627 115 A CB -0.671 17.995 19.000 -0.556 0.000 0.818 115 A HN 0.169 nan 8.150 nan 0.000 0.445 116 L N -0.706 120.370 121.223 -0.245 0.000 2.217 116 L HA -0.019 4.321 4.340 0.000 0.000 0.211 116 L C 2.872 179.664 176.870 -0.130 0.000 1.107 116 L CA 1.550 56.334 54.840 -0.093 0.000 0.783 116 L CB -0.733 41.310 42.059 -0.026 0.000 0.919 116 L HN 0.396 nan 8.230 nan 0.000 0.442 117 A N -0.738 121.980 122.820 -0.169 0.000 1.930 117 A HA -0.197 4.123 4.320 0.000 0.000 0.217 117 A C 2.168 179.726 177.584 -0.043 0.000 1.175 117 A CA 1.756 53.719 52.037 -0.123 0.000 0.627 117 A CB -0.537 18.224 19.000 -0.398 0.000 0.815 117 A HN 0.447 nan 8.150 nan 0.000 0.443 118 N N -1.093 117.542 118.700 -0.108 0.000 2.463 118 N HA 0.039 4.779 4.740 0.000 0.000 0.181 118 N C 1.288 176.708 175.510 -0.150 0.000 1.078 118 N CA 0.586 53.589 53.050 -0.079 0.000 0.902 118 N CB -0.079 38.372 38.487 -0.061 0.000 0.970 118 N HN 0.288 nan 8.380 nan 0.000 0.451 119 M N -1.107 118.318 119.600 -0.291 0.000 2.561 119 M HA 0.275 4.755 4.480 0.000 0.000 0.238 119 M C 1.055 177.006 176.300 -0.582 0.000 1.131 119 M CA 0.453 55.432 55.300 -0.536 0.000 1.046 119 M CB -0.535 31.453 32.600 -1.021 0.000 1.532 119 M HN 0.222 nan 8.290 nan 0.000 0.497 120 G N -0.048 108.562 108.800 -0.315 0.000 2.159 120 G HA2 -0.310 3.650 3.960 0.000 0.000 0.256 120 G HA3 -0.310 3.650 3.960 0.000 0.000 0.256 120 G C 0.478 175.327 174.900 -0.086 0.000 0.977 120 G CA 0.320 45.321 45.100 -0.165 0.000 0.652 120 G HN 0.401 nan 8.290 nan 0.000 0.531 121 Y N 0.041 120.302 120.300 -0.065 0.000 2.333 121 Y HA 0.158 4.709 4.550 0.000 0.000 0.290 121 Y C 2.615 178.449 175.900 -0.109 0.000 1.144 121 Y CA 1.128 59.178 58.100 -0.084 0.000 1.228 121 Y CB -0.252 38.157 38.460 -0.085 0.000 0.985 121 Y HN 0.413 nan 8.280 nan 0.000 0.542 122 L N -0.443 120.783 121.223 0.005 0.000 2.685 122 L HA 0.085 4.426 4.340 0.000 0.000 0.233 122 L C 1.036 177.832 176.870 -0.123 0.000 1.173 122 L CA -0.003 54.754 54.840 -0.139 0.000 0.961 122 L CB -0.090 41.710 42.059 -0.431 0.000 1.217 122 L HN 0.024 nan 8.230 nan 0.000 0.478 123 D N 0.770 121.097 120.400 -0.121 0.000 2.117 123 D HA -0.099 4.541 4.640 0.000 0.000 0.198 123 D C 1.612 177.654 176.300 -0.431 0.000 0.982 123 D CA 1.798 55.683 54.000 -0.192 0.000 0.828 123 D CB 0.273 40.981 40.800 -0.154 0.000 0.967 123 D HN 0.318 nan 8.370 nan 0.000 0.464 124 T N -2.278 111.911 114.554 -0.610 0.000 3.487 124 T HA 0.426 4.777 4.350 0.000 0.000 0.287 124 T C 0.198 174.316 174.700 -0.970 0.000 1.004 124 T CA -0.673 60.670 62.100 -1.262 0.000 0.977 124 T CB 0.642 69.166 68.868 -0.573 0.000 1.180 124 T HN -0.163 nan 8.240 nan 0.000 0.490 125 R N 1.047 121.200 120.500 -0.579 0.000 2.574 125 R HA 0.419 4.759 4.340 0.000 0.000 0.288 125 R C -0.807 175.631 176.300 0.230 0.000 1.004 125 R CA -0.746 55.300 56.100 -0.091 0.000 0.895 125 R CB 1.595 31.878 30.300 -0.028 0.000 1.191 125 R HN 0.241 nan 8.270 nan 0.000 0.444 126 K N 3.137 123.716 120.400 0.299 0.000 2.511 126 K HA -0.049 4.271 4.320 0.000 0.000 0.280 126 K C -0.380 176.338 176.600 0.197 0.000 1.008 126 K CA 0.930 57.363 56.287 0.244 0.000 1.050 126 K CB 0.147 32.729 32.500 0.137 0.000 0.889 126 K HN 0.647 nan 8.250 nan 0.000 0.484 127 H N -1.510 117.595 119.070 0.058 0.000 2.932 127 H HA 0.485 5.041 4.556 0.000 0.000 0.307 127 H C -1.014 174.197 175.328 -0.195 0.000 1.391 127 H CA -1.017 55.023 56.048 -0.014 0.000 1.130 127 H CB 1.715 31.511 29.762 0.056 0.000 1.836 127 H HN 0.481 nan 8.280 nan 0.000 0.522 128 T N -0.403 114.074 114.554 -0.127 0.000 2.669 128 T HA 0.774 5.124 4.350 0.000 0.000 0.283 128 T C -1.007 173.699 174.700 0.011 0.000 1.019 128 T CA 0.128 61.980 62.100 -0.415 0.000 1.039 128 T CB 1.032 69.686 68.868 -0.357 0.000 1.374 128 T HN 1.388 nan 8.240 nan 0.000 0.523 129 S N 0.077 115.831 115.700 0.089 0.000 2.724 129 S HA 0.407 4.877 4.470 0.000 0.000 0.278 129 S C 0.285 174.975 174.600 0.150 0.000 1.190 129 S CA -0.672 57.626 58.200 0.163 0.000 0.860 129 S CB 0.459 63.813 63.200 0.256 0.000 1.206 129 S HN 0.590 nan 8.310 nan 0.000 0.507 130 N N 1.704 120.459 118.700 0.092 0.000 2.166 130 N HA 0.040 4.780 4.740 0.000 0.000 0.186 130 N C 0.260 175.831 175.510 0.101 0.000 1.019 130 N CA 1.439 54.525 53.050 0.060 0.000 0.856 130 N CB -0.660 37.816 38.487 -0.019 0.000 0.993 130 N HN 0.791 nan 8.380 nan 0.000 0.426 131 N N -0.724 118.059 118.700 0.138 0.000 2.666 131 N HA -0.032 4.708 4.740 0.000 0.000 0.260 131 N C -0.028 175.509 175.510 0.045 0.000 1.077 131 N CA -0.301 52.817 53.050 0.114 0.000 1.026 131 N CB 0.738 39.268 38.487 0.072 0.000 1.653 131 N HN -0.153 nan 8.380 nan 0.000 0.533 132 L N 3.333 124.453 121.223 -0.172 0.000 2.093 132 L HA 0.076 4.416 4.340 0.000 0.000 0.208 132 L C 1.940 178.724 176.870 -0.143 0.000 1.085 132 L CA 1.890 56.457 54.840 -0.455 0.000 0.755 132 L CB -0.365 41.127 42.059 -0.945 0.000 0.904 132 L HN 0.640 nan 8.230 nan 0.000 0.435 133 E N -1.097 119.073 120.200 -0.051 0.000 2.150 133 E HA -0.241 4.109 4.350 0.000 0.000 0.193 133 E C 2.083 178.712 176.600 0.048 0.000 0.985 133 E CA 1.324 57.729 56.400 0.007 0.000 0.814 133 E CB -0.500 29.213 29.700 0.022 0.000 0.752 133 E HN 0.653 nan 8.360 nan 0.000 0.466 134 Y N 1.542 121.821 120.300 -0.035 0.000 2.220 134 Y HA -0.169 4.381 4.550 0.000 0.000 0.291 134 Y C 2.375 178.250 175.900 -0.041 0.000 1.129 134 Y CA 1.884 59.972 58.100 -0.021 0.000 1.161 134 Y CB -0.127 38.330 38.460 -0.005 0.000 0.997 134 Y HN -0.007 nan 8.280 nan 0.000 0.522 135 T N 0.470 115.089 114.554 0.110 0.000 2.788 135 T HA -0.172 4.178 4.350 0.000 0.000 0.268 135 T C 1.849 176.506 174.700 -0.072 0.000 1.044 135 T CA 1.438 63.506 62.100 -0.053 0.000 1.139 135 T CB -0.101 68.640 68.868 -0.212 0.000 0.867 135 T HN 0.181 nan 8.240 nan 0.000 0.454 136 K N 0.937 121.339 120.400 0.003 0.000 2.002 136 K HA 0.062 4.382 4.320 0.000 0.000 0.209 136 K C 2.388 178.997 176.600 0.015 0.000 1.048 136 K CA 0.963 57.299 56.287 0.081 0.000 0.930 136 K CB -0.554 31.982 32.500 0.060 0.000 0.714 136 K HN 0.322 nan 8.250 nan 0.000 0.438 137 M N 0.836 120.402 119.600 -0.057 0.000 2.065 137 M HA -0.159 4.321 4.480 0.000 0.000 0.259 137 M C 1.967 178.189 176.300 -0.131 0.000 1.069 137 M CA 1.615 56.846 55.300 -0.115 0.000 1.110 137 M CB -0.013 32.457 32.600 -0.217 0.000 1.328 137 M HN -0.125 nan 8.290 nan 0.000 0.405 138 V N -1.003 118.805 119.914 -0.177 0.000 3.541 138 V HA -0.106 4.014 4.120 0.000 0.000 0.267 138 V C 0.437 176.498 176.094 -0.055 0.000 1.213 138 V CA 0.462 62.673 62.300 -0.149 0.000 1.149 138 V CB -0.384 31.305 31.823 -0.222 0.000 0.822 138 V HN 0.485 nan 8.190 nan 0.000 0.462 139 C N 2.205 121.486 119.300 -0.032 0.000 2.647 139 C HA 0.356 4.816 4.460 0.000 0.000 0.273 139 C C -0.592 174.428 174.990 0.050 0.000 1.088 139 C CA -1.041 57.976 59.018 -0.001 0.000 1.529 139 C CB 0.805 28.522 27.740 -0.039 0.000 1.810 139 C HN 0.324 nan 8.230 nan 0.000 0.422 140 P HA -0.130 nan 4.420 nan 0.000 0.216 140 P C 0.386 177.708 177.300 0.036 0.000 1.150 140 P CA 1.698 64.812 63.100 0.023 0.000 0.837 140 P CB 0.123 31.825 31.700 0.004 0.000 0.786 141 N N -1.937 116.784 118.700 0.035 0.000 2.380 141 N HA 0.048 4.788 4.740 0.000 0.000 0.255 141 N C -0.464 175.073 175.510 0.046 0.000 1.158 141 N CA -0.802 52.259 53.050 0.018 0.000 0.878 141 N CB -0.938 37.539 38.487 -0.015 0.000 1.138 141 N HN 0.145 nan 8.380 nan 0.000 0.509 142 Y N 2.289 122.559 120.300 -0.049 0.000 2.327 142 Y HA 0.308 4.858 4.550 0.000 0.000 0.336 142 Y C 0.493 176.385 175.900 -0.012 0.000 1.035 142 Y CA -1.099 56.974 58.100 -0.045 0.000 1.165 142 Y CB 1.014 39.452 38.460 -0.036 0.000 1.181 142 Y HN 0.249 nan 8.280 nan 0.000 0.494 143 K N 3.451 123.543 120.400 -0.514 0.000 2.792 143 K HA 0.386 4.706 4.320 0.000 0.000 0.207 143 K C 0.398 176.695 176.600 -0.506 0.000 1.103 143 K CA 0.070 56.083 56.287 -0.458 0.000 1.048 143 K CB 0.242 32.630 32.500 -0.187 0.000 0.777 143 K HN 0.791 nan 8.250 nan 0.000 0.468 144 G N 0.859 109.039 108.800 -1.032 0.000 3.189 144 G HA2 -0.097 3.863 3.960 0.000 0.000 0.225 144 G HA3 -0.097 3.863 3.960 0.000 0.000 0.225 144 G C 0.810 175.825 174.900 0.193 0.000 1.159 144 G CA -0.193 44.762 45.100 -0.242 0.000 0.763 144 G HN 0.519 nan 8.290 nan 0.000 0.549 145 E N 0.864 121.038 120.200 -0.044 0.000 2.219 145 E HA -0.193 4.157 4.350 0.000 0.000 0.198 145 E C 1.976 178.709 176.600 0.222 0.000 0.998 145 E CA 1.016 57.533 56.400 0.196 0.000 0.818 145 E CB -0.003 29.742 29.700 0.075 0.000 0.741 145 E HN 0.414 nan 8.360 nan 0.000 0.477 146 K N -0.831 119.680 120.400 0.184 0.000 2.296 146 K HA -0.053 4.267 4.320 0.000 0.000 0.200 146 K C 1.272 177.832 176.600 -0.068 0.000 1.048 146 K CA 0.711 57.015 56.287 0.030 0.000 0.966 146 K CB 0.096 32.553 32.500 -0.072 0.000 0.754 146 K HN 0.183 nan 8.250 nan 0.000 0.466 147 F N -0.734 119.280 119.950 0.107 0.000 2.727 147 F HA 0.088 4.615 4.527 0.000 0.000 0.302 147 F C 0.680 176.393 175.800 -0.144 0.000 1.097 147 F CA -0.706 57.329 58.000 0.058 0.000 1.330 147 F CB 0.071 39.171 39.000 0.166 0.000 1.084 147 F HN -0.065 nan 8.300 nan 0.000 0.578 148 Y N 3.557 123.786 120.300 -0.118 0.000 2.442 148 Y HA 0.169 4.719 4.550 0.000 0.000 0.330 148 Y C 0.497 176.303 175.900 -0.157 0.000 1.129 148 Y CA -0.847 57.045 58.100 -0.346 0.000 1.365 148 Y CB 0.166 38.610 38.460 -0.026 0.000 1.233 148 Y HN 0.246 nan 8.280 nan 0.000 0.529 149 E N 4.493 124.364 120.200 -0.549 0.000 2.359 149 E HA 0.242 4.592 4.350 0.000 0.000 0.266 149 E C -0.634 175.711 176.600 -0.425 0.000 0.920 149 E CA -0.906 55.318 56.400 -0.294 0.000 0.788 149 E CB 1.155 30.752 29.700 -0.172 0.000 1.279 149 E HN 0.536 nan 8.360 nan 0.000 0.438 150 L N 1.216 122.372 121.223 -0.112 0.000 2.376 150 L HA 0.020 4.360 4.340 0.000 0.000 0.219 150 L C 1.520 178.351 176.870 -0.065 0.000 1.133 150 L CA 2.082 56.910 54.840 -0.020 0.000 0.816 150 L CB -2.282 39.811 42.059 0.057 0.000 0.933 150 L HN 1.065 nan 8.230 nan 0.000 0.449 151 G N 1.448 110.190 108.800 -0.097 0.000 2.596 151 G HA2 -0.338 3.622 3.960 0.000 0.000 0.304 151 G HA3 -0.338 3.622 3.960 0.000 0.000 0.304 151 G C -0.815 174.080 174.900 -0.008 0.000 1.189 151 G CA 0.389 45.454 45.100 -0.059 0.000 0.986 151 G HN 0.316 nan 8.290 nan 0.000 0.548 152 P HA 0.480 nan 4.420 nan 0.000 0.245 152 P C 0.207 177.530 177.300 0.038 0.000 1.212 152 P CA 1.682 64.797 63.100 0.025 0.000 0.774 152 P CB 0.059 31.791 31.700 0.054 0.000 0.999 153 A N -0.171 122.672 122.820 0.038 0.000 2.386 153 A HA 0.649 4.969 4.320 0.000 0.000 0.311 153 A C -1.021 176.574 177.584 0.018 0.000 1.068 153 A CA -0.559 51.516 52.037 0.063 0.000 0.743 153 A CB 2.055 21.117 19.000 0.103 0.000 1.258 153 A HN -0.096 nan 8.150 nan 0.000 0.429 154 V N 0.819 120.749 119.914 0.027 0.000 2.808 154 V HA 0.653 4.773 4.120 0.000 0.000 0.308 154 V C -0.151 175.956 176.094 0.023 0.000 1.099 154 V CA -0.507 61.795 62.300 0.003 0.000 0.920 154 V CB 2.123 33.931 31.823 -0.024 0.000 1.014 154 V HN 0.913 nan 8.190 nan 0.000 0.425 155 S N 3.039 118.741 115.700 0.005 0.000 2.498 155 S HA 0.519 4.989 4.470 0.000 0.000 0.317 155 S C -1.269 173.335 174.600 0.007 0.000 1.090 155 S CA -0.506 57.692 58.200 -0.003 0.000 1.089 155 S CB 0.706 63.888 63.200 -0.030 0.000 0.997 155 S HN 0.902 nan 8.310 nan 0.000 0.470 156 D N 4.270 124.679 120.400 0.016 0.000 2.473 156 D HA 0.542 5.182 4.640 0.000 0.000 0.253 156 D C 0.687 176.993 176.300 0.009 0.000 1.233 156 D CA 0.400 54.415 54.000 0.024 0.000 0.908 156 D CB 1.317 42.149 40.800 0.054 0.000 1.170 156 D HN 0.769 nan 8.370 nan 0.000 0.558 157 A N 4.700 127.520 122.820 0.000 0.000 5.236 157 A HA -0.351 3.969 4.320 0.000 0.000 0.326 157 A C 1.009 178.580 177.584 -0.021 0.000 1.825 157 A CA 1.632 53.663 52.037 -0.010 0.000 0.710 157 A CB -1.584 17.411 19.000 -0.007 0.000 1.383 157 A HN 0.774 nan 8.150 nan 0.000 0.386 158 N N 0.366 119.051 118.700 -0.025 0.000 2.314 158 N HA 0.377 5.117 4.740 0.000 0.000 0.200 158 N C -0.197 175.295 175.510 -0.030 0.000 1.135 158 N CA 0.992 54.023 53.050 -0.033 0.000 0.835 158 N CB 0.094 38.558 38.487 -0.038 0.000 0.989 158 N HN 0.952 nan 8.380 nan 0.000 0.478 159 L N 0.585 121.798 121.223 -0.017 0.000 2.325 159 L HA 0.524 4.864 4.340 0.000 0.000 0.281 159 L C -1.180 175.703 176.870 0.020 0.000 1.004 159 L CA -0.854 53.986 54.840 -0.000 0.000 0.823 159 L CB 2.005 44.066 42.059 0.003 0.000 1.236 159 L HN -0.170 nan 8.230 nan 0.000 0.415 160 V N 3.599 123.536 119.914 0.039 0.000 2.435 160 V HA 0.744 4.864 4.120 0.000 0.000 0.290 160 V C 0.031 176.230 176.094 0.176 0.000 1.030 160 V CA -0.265 62.081 62.300 0.076 0.000 0.881 160 V CB 1.783 33.613 31.823 0.012 0.000 0.983 160 V HN 0.899 nan 8.190 nan 0.000 0.445 161 T N 1.460 116.115 114.554 0.167 0.000 2.900 161 T HA 0.934 5.284 4.350 0.000 0.000 0.295 161 T C -0.531 174.259 174.700 0.150 0.000 1.044 161 T CA -0.587 61.604 62.100 0.151 0.000 0.995 161 T CB 2.215 71.136 68.868 0.088 0.000 1.072 161 T HN 1.163 nan 8.240 nan 0.000 0.473 162 A N 1.518 124.373 122.820 0.060 0.000 2.587 162 A HA 0.866 5.186 4.320 0.000 0.000 0.293 162 A C 0.062 177.617 177.584 -0.048 0.000 1.087 162 A CA -0.785 51.268 52.037 0.026 0.000 0.692 162 A CB 1.269 20.332 19.000 0.105 0.000 1.291 162 A HN 1.549 nan 8.150 nan 0.000 0.407 163 S N 0.107 115.807 115.700 -0.000 0.000 2.576 163 S HA 0.428 4.898 4.470 0.000 0.000 0.276 163 S C 1.203 175.817 174.600 0.024 0.000 1.339 163 S CA 0.171 58.380 58.200 0.014 0.000 1.039 163 S CB 1.145 64.374 63.200 0.048 0.000 0.902 163 S HN 1.860 nan 8.310 nan 0.000 0.516 164 G N 1.126 109.962 108.800 0.060 0.000 2.498 164 G HA2 -0.086 3.874 3.960 0.000 0.000 0.219 164 G HA3 -0.086 3.874 3.960 0.000 0.000 0.219 164 G C 1.023 176.136 174.900 0.354 0.000 1.119 164 G CA 0.274 45.470 45.100 0.160 0.000 0.766 164 G HN 0.817 nan 8.290 nan 0.000 0.552 165 I N 0.458 121.158 120.570 0.217 0.000 2.928 165 I HA 0.149 4.319 4.170 0.000 0.000 0.266 165 I C 1.675 177.887 176.117 0.159 0.000 1.234 165 I CA 0.466 61.863 61.300 0.161 0.000 1.483 165 I CB 0.135 38.187 38.000 0.087 0.000 1.097 165 I HN 0.184 nan 8.210 nan 0.000 0.455 166 A N 1.274 124.194 122.820 0.167 0.000 3.113 166 A HA 0.390 4.710 4.320 0.000 0.000 0.307 166 A C -1.549 176.172 177.584 0.228 0.000 1.025 166 A CA -0.881 51.256 52.037 0.166 0.000 1.012 166 A CB -0.455 18.625 19.000 0.134 0.000 1.085 166 A HN 0.125 nan 8.150 nan 0.000 0.519 167 P HA -0.176 nan 4.420 nan 0.000 0.221 167 P C 1.463 178.978 177.300 0.359 0.000 1.145 167 P CA 0.816 64.150 63.100 0.391 0.000 0.795 167 P CB 0.239 32.246 31.700 0.511 0.000 0.775 168 L N -0.626 120.688 121.223 0.152 0.000 2.068 168 L HA -0.115 4.225 4.340 0.000 0.000 0.204 168 L C 2.564 179.569 176.870 0.226 0.000 1.076 168 L CA 1.533 56.373 54.840 0.001 0.000 0.753 168 L CB -0.698 41.264 42.059 -0.162 0.000 0.910 168 L HN -0.098 nan 8.230 nan 0.000 0.439 169 E N -0.281 120.055 120.200 0.227 0.000 2.077 169 E HA -0.244 4.106 4.350 0.000 0.000 0.193 169 E C 1.733 178.415 176.600 0.136 0.000 0.989 169 E CA 1.198 57.672 56.400 0.123 0.000 0.800 169 E CB -0.314 29.461 29.700 0.124 0.000 0.746 169 E HN 0.269 nan 8.360 nan 0.000 0.452 170 F N 1.351 121.339 119.950 0.063 0.000 2.025 170 F HA -0.267 4.260 4.527 0.000 0.000 0.297 170 F C 2.184 178.017 175.800 0.055 0.000 1.132 170 F CA 1.727 59.763 58.000 0.061 0.000 1.191 170 F CB -0.946 38.114 39.000 0.100 0.000 0.963 170 F HN 0.033 nan 8.300 nan 0.000 0.481 171 A N 1.013 123.870 122.820 0.061 0.000 1.903 171 A HA -0.300 4.020 4.320 0.000 0.000 0.219 171 A C 2.415 179.906 177.584 -0.154 0.000 1.191 171 A CA 2.265 54.282 52.037 -0.033 0.000 0.638 171 A CB -1.125 18.058 19.000 0.304 0.000 0.823 171 A HN 0.599 nan 8.150 nan 0.000 0.451 172 M N -0.681 118.918 119.600 -0.002 0.000 2.080 172 M HA -0.155 4.326 4.480 0.000 0.000 0.260 172 M C 1.820 177.981 176.300 -0.231 0.000 1.068 172 M CA 2.079 57.316 55.300 -0.105 0.000 1.109 172 M CB -0.848 31.682 32.600 -0.116 0.000 1.342 172 M HN 0.442 nan 8.290 nan 0.000 0.405 173 E N -0.243 119.836 120.200 -0.202 0.000 2.072 173 E HA -0.114 4.236 4.350 0.000 0.000 0.191 173 E C 2.174 178.631 176.600 -0.239 0.000 0.985 173 E CA 1.228 57.511 56.400 -0.196 0.000 0.801 173 E CB -0.565 29.057 29.700 -0.129 0.000 0.750 173 E HN 0.423 nan 8.360 nan 0.000 0.452 174 V N 1.723 121.440 119.914 -0.329 0.000 2.255 174 V HA -0.251 3.869 4.120 0.000 0.000 0.247 174 V C 2.489 178.395 176.094 -0.313 0.000 1.051 174 V CA 1.290 63.387 62.300 -0.338 0.000 1.018 174 V CB -0.525 31.023 31.823 -0.458 0.000 0.641 174 V HN 0.176 nan 8.190 nan 0.000 0.445 175 L N 0.048 121.039 121.223 -0.385 0.000 2.012 175 L HA -0.200 4.140 4.340 0.000 0.000 0.210 175 L C 2.413 179.041 176.870 -0.404 0.000 1.073 175 L CA 2.050 56.594 54.840 -0.493 0.000 0.748 175 L CB -1.293 40.295 42.059 -0.786 0.000 0.891 175 L HN 0.376 nan 8.230 nan 0.000 0.431 176 K N -0.390 119.810 120.400 -0.333 0.000 2.001 176 K HA -0.300 4.020 4.320 0.000 0.000 0.214 176 K C 2.237 178.723 176.600 -0.189 0.000 1.050 176 K CA 2.043 58.186 56.287 -0.240 0.000 0.934 176 K CB -0.097 32.281 32.500 -0.205 0.000 0.718 176 K HN -0.037 nan 8.250 nan 0.000 0.443 177 K N 1.431 121.726 120.400 -0.175 0.000 2.034 177 K HA -0.185 4.135 4.320 0.000 0.000 0.214 177 K C 1.906 178.423 176.600 -0.138 0.000 1.051 177 K CA 2.176 58.381 56.287 -0.137 0.000 0.931 177 K CB -0.508 31.916 32.500 -0.128 0.000 0.715 177 K HN 0.534 nan 8.250 nan 0.000 0.446 178 I N -2.654 117.813 120.570 -0.172 0.000 3.291 178 I HA 0.079 4.249 4.170 0.000 0.000 0.279 178 I C -0.123 175.881 176.117 -0.189 0.000 1.294 178 I CA 0.894 62.094 61.300 -0.167 0.000 1.428 178 I CB -0.306 37.590 38.000 -0.173 0.000 1.070 178 I HN 0.194 nan 8.210 nan 0.000 0.478 179 D N 0.140 120.420 120.400 -0.200 0.000 2.739 179 D HA -0.170 4.471 4.640 0.000 0.000 0.240 179 D C 0.558 176.742 176.300 -0.193 0.000 1.114 179 D CA 0.779 54.677 54.000 -0.170 0.000 0.695 179 D CB -1.107 39.623 40.800 -0.116 0.000 1.078 179 D HN 0.241 nan 8.370 nan 0.000 0.434 180 V N 0.096 119.846 119.914 -0.273 0.000 3.570 180 V HA 0.314 4.434 4.120 0.000 0.000 0.257 180 V C 0.369 176.388 176.094 -0.124 0.000 1.272 180 V CA 0.320 62.340 62.300 -0.465 0.000 1.079 180 V CB 0.101 31.405 31.823 -0.864 0.000 0.829 180 V HN 0.196 nan 8.190 nan 0.000 0.454 181 F N 1.376 121.154 119.950 -0.287 0.000 2.470 181 F HA 0.517 5.044 4.527 0.000 0.000 0.329 181 F C 1.094 176.831 175.800 -0.107 0.000 1.072 181 F CA -1.286 56.635 58.000 -0.132 0.000 0.989 181 F CB 1.129 40.055 39.000 -0.123 0.000 1.193 181 F HN 0.028 nan 8.300 nan 0.000 0.481 182 T N 0.037 114.645 114.554 0.091 0.000 2.855 182 T HA 0.051 4.401 4.350 0.000 0.000 0.322 182 T C 1.123 175.859 174.700 0.060 0.000 1.088 182 T CA -0.479 61.652 62.100 0.051 0.000 1.104 182 T CB 0.543 69.430 68.868 0.032 0.000 0.996 182 T HN 0.473 nan 8.240 nan 0.000 0.549 183 L N 0.925 122.169 121.223 0.035 0.000 2.056 183 L HA 0.047 4.387 4.340 0.000 0.000 0.207 183 L C 2.232 179.145 176.870 0.071 0.000 1.078 183 L CA 1.757 56.602 54.840 0.009 0.000 0.749 183 L CB -1.052 41.050 42.059 0.073 0.000 0.901 183 L HN 0.747 nan 8.230 nan 0.000 0.433 184 D N -0.523 119.959 120.400 0.137 0.000 2.084 184 D HA -0.145 4.496 4.640 0.000 0.000 0.194 184 D C 2.236 178.621 176.300 0.142 0.000 0.990 184 D CA 1.504 55.606 54.000 0.169 0.000 0.826 184 D CB -0.262 40.607 40.800 0.114 0.000 0.971 184 D HN 0.360 nan 8.370 nan 0.000 0.453 185 A N 0.679 123.553 122.820 0.090 0.000 1.917 185 A HA -0.200 4.120 4.320 0.000 0.000 0.219 185 A C 2.167 179.893 177.584 0.237 0.000 1.182 185 A CA 1.345 53.427 52.037 0.076 0.000 0.633 185 A CB -0.784 18.184 19.000 -0.054 0.000 0.819 185 A HN 0.258 nan 8.150 nan 0.000 0.448 186 L N -1.044 120.324 121.223 0.242 0.000 2.072 186 L HA -0.110 4.230 4.340 0.000 0.000 0.205 186 L C 2.361 179.326 176.870 0.159 0.000 1.079 186 L CA 2.023 56.999 54.840 0.228 0.000 0.752 186 L CB -0.750 41.268 42.059 -0.068 0.000 0.906 186 L HN 0.513 nan 8.230 nan 0.000 0.436 187 H N -1.318 117.873 119.070 0.202 0.000 2.387 187 H HA -0.040 4.516 4.556 0.000 0.000 0.299 187 H C 2.328 177.750 175.328 0.157 0.000 1.090 187 H CA 1.488 57.639 56.048 0.171 0.000 1.332 187 H CB -0.234 29.592 29.762 0.108 0.000 1.386 187 H HN 0.362 nan 8.280 nan 0.000 0.516 188 S N 0.081 115.940 115.700 0.264 0.000 2.371 188 S HA -0.134 4.336 4.470 0.000 0.000 0.224 188 S C 1.921 176.612 174.600 0.152 0.000 1.029 188 S CA 0.743 59.054 58.200 0.185 0.000 0.978 188 S CB -0.283 63.033 63.200 0.194 0.000 0.833 188 S HN 0.564 nan 8.310 nan 0.000 0.466 189 W N 1.555 122.897 121.300 0.071 0.000 2.338 189 W HA -0.247 4.413 4.660 0.000 0.000 0.304 189 W C 2.047 178.611 176.519 0.074 0.000 1.212 189 W CA 1.558 58.965 57.345 0.104 0.000 1.264 189 W CB -0.697 28.926 29.460 0.271 0.000 1.142 189 W HN 0.356 nan 8.180 nan 0.000 0.512 190 Y N 1.932 122.275 120.300 0.072 0.000 2.114 190 Y HA -0.281 4.269 4.550 0.000 0.000 0.284 190 Y C 2.291 177.973 175.900 -0.364 0.000 1.143 190 Y CA 2.606 60.596 58.100 -0.185 0.000 1.135 190 Y CB -1.107 37.379 38.460 0.043 0.000 0.980 190 Y HN -0.094 nan 8.280 nan 0.000 0.499 191 N N 0.422 118.826 118.700 -0.495 0.000 2.244 191 N HA -0.155 4.585 4.740 0.000 0.000 0.183 191 N C 1.898 176.956 175.510 -0.753 0.000 1.016 191 N CA 1.233 53.770 53.050 -0.855 0.000 0.866 191 N CB -0.728 36.967 38.487 -1.320 0.000 0.980 191 N HN 0.430 nan 8.380 nan 0.000 0.430 192 L N 1.738 122.674 121.223 -0.479 0.000 1.990 192 L HA -0.139 4.201 4.340 0.000 0.000 0.213 192 L C 1.634 178.260 176.870 -0.407 0.000 1.072 192 L CA 1.786 56.484 54.840 -0.236 0.000 0.755 192 L CB -0.762 41.244 42.059 -0.089 0.000 0.889 192 L HN 0.150 nan 8.230 nan 0.000 0.432 193 N N -0.693 117.646 118.700 -0.602 0.000 2.171 193 N HA -0.136 4.604 4.740 0.000 0.000 0.184 193 N C 1.730 176.802 175.510 -0.729 0.000 1.021 193 N CA 0.946 53.601 53.050 -0.659 0.000 0.854 193 N CB -0.072 37.889 38.487 -0.878 0.000 0.994 193 N HN 0.334 nan 8.380 nan 0.000 0.426 194 K N 0.304 120.250 120.400 -0.756 0.000 2.148 194 K HA -0.004 4.316 4.320 0.000 0.000 0.204 194 K C 1.644 177.936 176.600 -0.514 0.000 1.050 194 K CA 1.016 56.920 56.287 -0.638 0.000 0.942 194 K CB -0.241 31.813 32.500 -0.743 0.000 0.724 194 K HN 0.128 nan 8.250 nan 0.000 0.446 195 T N -1.874 112.381 114.554 -0.498 0.000 2.987 195 T HA 0.040 4.390 4.350 0.000 0.000 0.248 195 T C -0.179 174.472 174.700 -0.083 0.000 0.997 195 T CA -0.105 61.862 62.100 -0.221 0.000 1.013 195 T CB 0.198 68.978 68.868 -0.148 0.000 1.077 195 T HN 0.252 nan 8.240 nan 0.000 0.483 196 H N 0.361 119.387 119.070 -0.072 0.000 3.415 196 H HA -0.100 4.456 4.556 0.000 0.000 0.213 196 H C 0.107 175.428 175.328 -0.012 0.000 1.091 196 H CA 0.806 56.825 56.048 -0.049 0.000 1.182 196 H CB -1.427 28.305 29.762 -0.051 0.000 1.160 196 H HN 0.385 nan 8.280 nan 0.000 0.319 197 K N 1.914 122.394 120.400 0.133 0.000 2.383 197 K HA 0.060 4.380 4.320 0.000 0.000 0.286 197 K C -1.506 175.086 176.600 -0.013 0.000 1.051 197 K CA -1.206 55.124 56.287 0.072 0.000 0.974 197 K CB 0.911 33.449 32.500 0.063 0.000 0.968 197 K HN 0.025 nan 8.250 nan 0.000 0.475 198 P HA -0.151 nan 4.420 nan 0.000 0.219 198 P C 0.328 177.199 177.300 -0.715 0.000 1.146 198 P CA 1.131 64.043 63.100 -0.313 0.000 0.808 198 P CB 0.329 31.902 31.700 -0.211 0.000 0.779 199 E N -1.472 118.430 120.200 -0.497 0.000 2.204 199 E HA -0.179 4.171 4.350 0.000 0.000 0.195 199 E C 1.644 178.021 176.600 -0.372 0.000 0.990 199 E CA 1.039 57.178 56.400 -0.435 0.000 0.821 199 E CB -1.103 28.457 29.700 -0.232 0.000 0.750 199 E HN 0.388 nan 8.360 nan 0.000 0.477 200 Y N -1.083 119.110 120.300 -0.178 0.000 2.352 200 Y HA -0.112 4.438 4.550 0.000 0.000 0.292 200 Y C 1.888 177.733 175.900 -0.092 0.000 1.136 200 Y CA 0.720 58.762 58.100 -0.096 0.000 1.227 200 Y CB -0.361 38.055 38.460 -0.074 0.000 0.991 200 Y HN 0.116 nan 8.280 nan 0.000 0.545 201 F N -0.685 119.134 119.950 -0.218 0.000 2.259 201 F HA -0.119 4.408 4.527 0.000 0.000 0.298 201 F C 1.570 177.335 175.800 -0.059 0.000 1.088 201 F CA 0.828 58.720 58.000 -0.179 0.000 1.358 201 F CB -0.496 38.367 39.000 -0.228 0.000 1.040 201 F HN -0.085 nan 8.300 nan 0.000 0.505 202 F N 0.582 120.491 119.950 -0.068 0.000 2.146 202 F HA -0.118 4.409 4.527 0.000 0.000 0.298 202 F C 2.703 178.411 175.800 -0.153 0.000 1.096 202 F CA 1.351 59.260 58.000 -0.152 0.000 1.275 202 F CB -1.637 37.341 39.000 -0.036 0.000 1.008 202 F HN 0.104 nan 8.300 nan 0.000 0.480 203 Q N 0.450 120.281 119.800 0.051 0.000 2.123 203 Q HA -0.166 4.174 4.340 0.000 0.000 0.199 203 Q C 2.249 178.240 176.000 -0.014 0.000 0.966 203 Q CA 1.050 56.876 55.803 0.038 0.000 0.845 203 Q CB -0.272 28.511 28.738 0.075 0.000 0.907 203 Q HN 0.410 nan 8.270 nan 0.000 0.439 204 L N 0.545 121.731 121.223 -0.062 0.000 1.990 204 L HA -0.220 4.120 4.340 0.000 0.000 0.213 204 L C 2.133 178.860 176.870 -0.237 0.000 1.072 204 L CA 1.867 56.621 54.840 -0.144 0.000 0.755 204 L CB -0.556 41.380 42.059 -0.205 0.000 0.889 204 L HN 0.288 nan 8.230 nan 0.000 0.432 205 M N -0.308 119.082 119.600 -0.349 0.000 2.279 205 M HA -0.148 4.332 4.480 0.000 0.000 0.264 205 M C 1.801 178.019 176.300 -0.137 0.000 1.062 205 M CA 1.154 56.275 55.300 -0.298 0.000 1.099 205 M CB -1.567 30.775 32.600 -0.430 0.000 1.394 205 M HN 0.404 nan 8.290 nan 0.000 0.426 206 N N -0.014 118.630 118.700 -0.093 0.000 2.467 206 N HA 0.022 4.762 4.740 0.000 0.000 0.184 206 N C 0.547 176.039 175.510 -0.030 0.000 1.106 206 N CA 0.683 53.707 53.050 -0.043 0.000 0.892 206 N CB 0.274 38.753 38.487 -0.014 0.000 0.969 206 N HN 0.371 nan 8.380 nan 0.000 0.454 207 S N -0.651 115.024 115.700 -0.042 0.000 2.937 207 S HA 0.114 4.584 4.470 0.000 0.000 0.252 207 S C 1.404 175.983 174.600 -0.035 0.000 1.022 207 S CA -0.551 57.637 58.200 -0.020 0.000 1.079 207 S CB -0.403 62.802 63.200 0.009 0.000 1.035 207 S HN 0.236 nan 8.310 nan 0.000 0.594 208 I N 0.258 120.790 120.570 -0.062 0.000 2.394 208 I HA 0.154 4.324 4.170 0.000 0.000 0.251 208 I C 1.053 177.149 176.117 -0.035 0.000 1.136 208 I CA 1.556 62.809 61.300 -0.077 0.000 1.425 208 I CB -0.240 37.712 38.000 -0.080 0.000 1.079 208 I HN 0.232 nan 8.210 nan 0.000 0.425 209 N N 0.964 119.654 118.700 -0.016 0.000 2.389 209 N HA 0.170 4.910 4.740 0.000 0.000 0.260 209 N C -0.007 175.504 175.510 0.001 0.000 1.191 209 N CA -0.231 52.817 53.050 -0.002 0.000 0.885 209 N CB 0.022 38.511 38.487 0.004 0.000 1.162 209 N HN 0.276 nan 8.380 nan 0.000 0.512 210 K N 0.000 120.401 120.400 0.002 0.000 2.780 210 K HA 0.000 4.320 4.320 0.000 0.000 0.191 210 K CA 0.000 56.292 56.287 0.008 0.000 0.838 210 K CB 0.000 32.509 32.500 0.016 0.000 1.064 210 K HN 0.000 nan 8.250 nan 0.000 0.543