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 2oys_1_B DATA FIRST_RESID 2 DATA SEQUENCE NKIFIYAGVR NHNSKTLEYT KRLSSIISSR NNVDISFRTP FNSELEISNS DATA SEQUENCE DSEELFKKGI DRQSNADDGG VIKKELLESD IIIISSPVYL QNVSVDTKNF DATA SEQUENCE IERIGGWSHL FRLAGKFVVT LDVAESNGSD NVSEYLRDIF SYXGGQILHQ DATA SEQUENCE VSITNSLKDI AEAQLXEATY KIEDVLEGKI KYKTTDYQER AYQTLKLILE DATA SEQUENCE NYDSEHFEKX YWEKKRLFEA NSLEEWYYVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.551 175.510 0.068 0.000 1.280 2 N CA 0.000 53.084 53.050 0.057 0.000 0.885 2 N CB 0.000 38.525 38.487 0.063 0.000 1.341 3 K N 0.890 121.340 120.400 0.083 0.000 2.234 3 K HA 0.546 4.869 4.320 0.005 0.000 0.282 3 K C -0.611 176.061 176.600 0.120 0.000 1.039 3 K CA -0.047 56.301 56.287 0.101 0.000 0.928 3 K CB 0.724 33.290 32.500 0.110 0.000 1.039 3 K HN 0.377 nan 8.250 nan 0.000 0.470 4 I N 3.964 124.606 120.570 0.119 0.000 2.447 4 I HA 0.242 4.415 4.170 0.005 0.000 0.287 4 I C -0.877 175.327 176.117 0.146 0.000 1.023 4 I CA -0.907 60.465 61.300 0.121 0.000 1.083 4 I CB 1.079 39.119 38.000 0.066 0.000 1.245 4 I HN 0.490 nan 8.210 nan 0.000 0.434 5 F N 8.169 128.142 119.950 0.038 0.000 2.420 5 F HA 0.683 5.214 4.527 0.006 0.000 0.342 5 F C -0.724 175.050 175.800 -0.042 0.000 1.113 5 F CA -0.412 57.610 58.000 0.037 0.000 1.059 5 F CB 0.820 39.876 39.000 0.093 0.000 1.128 5 F HN 0.193 nan 8.300 nan 0.000 0.475 6 I N 6.782 126.864 120.570 -0.814 0.000 2.545 6 I HA 0.309 4.482 4.170 0.005 0.000 0.292 6 I C -1.755 173.794 176.117 -0.947 0.000 1.040 6 I CA -1.056 59.790 61.300 -0.756 0.000 1.068 6 I CB 2.213 39.674 38.000 -0.897 0.000 1.251 6 I HN 0.588 nan 8.210 nan 0.000 0.424 7 Y N 4.964 124.835 120.300 -0.715 0.000 2.386 7 Y HA 0.721 5.274 4.550 0.006 0.000 0.334 7 Y C -0.907 174.744 175.900 -0.414 0.000 1.002 7 Y CA -0.674 57.093 58.100 -0.556 0.000 1.068 7 Y CB 1.827 39.945 38.460 -0.571 0.000 1.203 7 Y HN 0.610 nan 8.280 nan 0.000 0.443 8 A N 3.867 126.200 122.820 -0.813 0.000 2.273 8 A HA 0.609 4.932 4.320 0.005 0.000 0.315 8 A C 0.138 177.373 177.584 -0.582 0.000 1.256 8 A CA -0.272 51.495 52.037 -0.449 0.000 0.851 8 A CB 0.225 19.140 19.000 -0.141 0.000 1.172 8 A HN 1.139 nan 8.150 nan 0.000 0.508 9 G N 1.454 110.106 108.800 -0.247 0.000 3.064 9 G HA2 0.483 4.446 3.960 0.005 0.000 0.286 9 G HA3 0.483 4.446 3.960 0.005 0.000 0.286 9 G C -0.672 174.208 174.900 -0.033 0.000 0.834 9 G CA -0.041 45.034 45.100 -0.041 0.000 1.856 9 G HN 1.175 nan 8.290 nan 0.000 0.559 10 V N 2.458 122.321 119.914 -0.085 0.000 2.969 10 V HA 0.622 4.745 4.120 0.005 0.000 0.304 10 V C 0.245 176.271 176.094 -0.113 0.000 1.192 10 V CA -0.991 61.310 62.300 0.003 0.000 0.962 10 V CB 2.189 34.050 31.823 0.062 0.000 1.045 10 V HN 0.605 nan 8.190 nan 0.000 0.428 11 R N 3.503 123.985 120.500 -0.030 0.000 2.476 11 R HA 0.322 4.665 4.340 0.005 0.000 0.276 11 R C 0.288 176.713 176.300 0.208 0.000 0.941 11 R CA -0.106 55.899 56.100 -0.158 0.000 1.088 11 R CB 0.212 30.462 30.300 -0.083 0.000 1.216 11 R HN 0.727 nan 8.270 nan 0.000 0.533 12 N N 0.416 119.289 118.700 0.289 0.000 2.408 12 N HA -0.002 4.742 4.740 0.005 0.000 0.257 12 N C 0.398 176.187 175.510 0.464 0.000 1.064 12 N CA 0.302 53.530 53.050 0.297 0.000 0.952 12 N CB 0.550 39.162 38.487 0.209 0.000 1.093 12 N HN 0.191 nan 8.380 nan 0.000 0.490 13 H N 2.077 121.302 119.070 0.258 0.000 2.390 13 H HA -0.108 4.451 4.556 0.005 0.000 0.298 13 H C 0.144 175.475 175.328 0.006 0.000 1.106 13 H CA 0.911 56.999 56.048 0.067 0.000 1.297 13 H CB 0.341 30.094 29.762 -0.016 0.000 1.375 13 H HN 0.581 nan 8.280 nan 0.000 0.509 14 N N 1.053 119.849 118.700 0.160 0.000 2.295 14 N HA -0.020 4.723 4.740 0.005 0.000 0.221 14 N C -0.127 175.426 175.510 0.071 0.000 1.129 14 N CA 0.034 53.128 53.050 0.073 0.000 0.836 14 N CB 0.582 39.096 38.487 0.045 0.000 1.040 14 N HN 0.068 nan 8.380 nan 0.000 0.494 15 S N 1.131 116.904 115.700 0.122 0.000 2.544 15 S HA 0.004 4.477 4.470 0.005 0.000 0.290 15 S C 1.412 176.042 174.600 0.050 0.000 1.276 15 S CA -0.118 58.156 58.200 0.123 0.000 1.075 15 S CB 0.569 63.875 63.200 0.177 0.000 0.849 15 S HN 0.057 nan 8.310 nan 0.000 0.494 16 K N 3.865 124.291 120.400 0.043 0.000 2.167 16 K HA -0.024 4.300 4.320 0.005 0.000 0.203 16 K C 2.146 178.777 176.600 0.052 0.000 1.052 16 K CA 1.242 57.502 56.287 -0.046 0.000 0.956 16 K CB -1.085 31.428 32.500 0.021 0.000 0.735 16 K HN 0.697 nan 8.250 nan 0.000 0.451 17 T N 2.547 117.179 114.554 0.131 0.000 2.684 17 T HA -0.151 4.202 4.350 0.005 0.000 0.267 17 T C 1.869 176.650 174.700 0.135 0.000 1.036 17 T CA 1.129 63.320 62.100 0.151 0.000 1.148 17 T CB -0.283 68.618 68.868 0.055 0.000 0.863 17 T HN 0.056 nan 8.240 nan 0.000 0.436 18 L N 1.175 122.461 121.223 0.106 0.000 2.046 18 L HA -0.037 4.306 4.340 0.005 0.000 0.208 18 L C 2.468 179.382 176.870 0.074 0.000 1.077 18 L CA 1.911 56.823 54.840 0.121 0.000 0.747 18 L CB -0.596 41.538 42.059 0.126 0.000 0.896 18 L HN 0.281 nan 8.230 nan 0.000 0.432 19 E N -1.629 118.562 120.200 -0.015 0.000 2.051 19 E HA -0.274 4.079 4.350 0.005 0.000 0.192 19 E C 2.175 178.744 176.600 -0.052 0.000 0.991 19 E CA 1.611 57.948 56.400 -0.105 0.000 0.799 19 E CB -0.293 29.262 29.700 -0.241 0.000 0.748 19 E HN 0.581 nan 8.360 nan 0.000 0.449 20 Y N 0.594 120.911 120.300 0.029 0.000 2.274 20 Y HA -0.152 4.401 4.550 0.006 0.000 0.290 20 Y C 2.599 178.524 175.900 0.041 0.000 1.145 20 Y CA 1.608 59.723 58.100 0.024 0.000 1.203 20 Y CB -0.609 37.859 38.460 0.013 0.000 0.984 20 Y HN 0.101 nan 8.280 nan 0.000 0.533 21 T N -0.444 114.248 114.554 0.230 0.000 2.857 21 T HA -0.125 4.228 4.350 0.005 0.000 0.266 21 T C 1.822 176.704 174.700 0.303 0.000 1.048 21 T CA 1.223 63.446 62.100 0.206 0.000 1.139 21 T CB -0.095 68.890 68.868 0.194 0.000 0.874 21 T HN 0.273 nan 8.240 nan 0.000 0.455 22 K N 0.660 121.211 120.400 0.252 0.000 2.148 22 K HA -0.015 4.309 4.320 0.005 0.000 0.204 22 K C 2.522 179.179 176.600 0.095 0.000 1.050 22 K CA 0.792 57.158 56.287 0.132 0.000 0.942 22 K CB -0.063 32.389 32.500 -0.080 0.000 0.724 22 K HN 0.001 nan 8.250 nan 0.000 0.446 23 R N 1.643 122.195 120.500 0.088 0.000 2.066 23 R HA -0.102 4.241 4.340 0.005 0.000 0.232 23 R C 2.048 178.390 176.300 0.070 0.000 1.131 23 R CA 1.141 57.282 56.100 0.069 0.000 0.955 23 R CB -0.804 29.554 30.300 0.096 0.000 0.851 23 R HN 0.132 nan 8.270 nan 0.000 0.432 24 L N 0.264 121.540 121.223 0.088 0.000 2.046 24 L HA -0.075 4.269 4.340 0.005 0.000 0.208 24 L C 2.253 179.154 176.870 0.051 0.000 1.077 24 L CA 2.330 57.199 54.840 0.048 0.000 0.747 24 L CB -1.089 40.992 42.059 0.037 0.000 0.896 24 L HN 0.331 nan 8.230 nan 0.000 0.432 25 S N -1.440 114.324 115.700 0.106 0.000 2.368 25 S HA -0.180 4.293 4.470 0.005 0.000 0.225 25 S C 2.078 176.722 174.600 0.073 0.000 1.030 25 S CA 1.624 59.896 58.200 0.120 0.000 0.999 25 S CB -0.370 62.997 63.200 0.279 0.000 0.844 25 S HN 0.666 nan 8.310 nan 0.000 0.459 26 S N 1.388 117.122 115.700 0.056 0.000 2.368 26 S HA 0.022 4.495 4.470 0.005 0.000 0.224 26 S C 1.768 176.379 174.600 0.019 0.000 1.029 26 S CA 1.396 59.612 58.200 0.027 0.000 0.988 26 S CB -0.479 62.728 63.200 0.011 0.000 0.838 26 S HN 0.531 nan 8.310 nan 0.000 0.462 27 I N 1.409 121.987 120.570 0.014 0.000 2.163 27 I HA -0.225 3.948 4.170 0.005 0.000 0.243 27 I C 2.085 178.202 176.117 0.001 0.000 1.085 27 I CA 1.337 62.636 61.300 -0.001 0.000 1.347 27 I CB -0.474 37.513 38.000 -0.022 0.000 1.044 27 I HN 0.244 nan 8.210 nan 0.000 0.408 28 I N 0.626 121.198 120.570 0.003 0.000 2.127 28 I HA -0.317 3.857 4.170 0.005 0.000 0.241 28 I C 2.711 178.839 176.117 0.018 0.000 1.075 28 I CA 1.953 63.258 61.300 0.007 0.000 1.334 28 I CB -0.496 37.509 38.000 0.010 0.000 1.040 28 I HN 0.311 nan 8.210 nan 0.000 0.405 29 S N 0.009 115.724 115.700 0.024 0.000 2.474 29 S HA -0.117 4.357 4.470 0.005 0.000 0.235 29 S C 1.948 176.559 174.600 0.019 0.000 0.997 29 S CA 0.958 59.172 58.200 0.025 0.000 0.949 29 S CB -0.613 62.605 63.200 0.029 0.000 0.766 29 S HN 0.560 nan 8.310 nan 0.000 0.517 30 S N 1.241 116.951 115.700 0.016 0.000 2.496 30 S HA 0.198 4.671 4.470 0.005 0.000 0.224 30 S C 1.646 176.257 174.600 0.017 0.000 0.996 30 S CA -0.228 57.981 58.200 0.014 0.000 0.927 30 S CB -0.191 63.015 63.200 0.011 0.000 0.774 30 S HN 0.591 nan 8.310 nan 0.000 0.524 31 R N 0.735 121.247 120.500 0.020 0.000 2.446 31 R HA 0.407 4.750 4.340 0.005 0.000 0.254 31 R C -0.362 175.952 176.300 0.024 0.000 0.918 31 R CA -0.042 56.073 56.100 0.026 0.000 1.069 31 R CB 0.390 30.712 30.300 0.037 0.000 1.194 31 R HN 0.381 nan 8.270 nan 0.000 0.534 32 N N 0.459 119.172 118.700 0.022 0.000 2.416 32 N HA 0.074 4.817 4.740 0.005 0.000 0.276 32 N C -1.688 173.835 175.510 0.021 0.000 1.261 32 N CA -0.815 52.247 53.050 0.021 0.000 0.790 32 N CB 1.694 40.193 38.487 0.021 0.000 1.554 32 N HN -0.134 nan 8.380 nan 0.000 0.481 33 N N 1.189 119.901 118.700 0.021 0.000 2.558 33 N HA 0.334 5.078 4.740 0.005 0.000 0.233 33 N C -1.047 174.480 175.510 0.028 0.000 1.038 33 N CA -0.413 52.651 53.050 0.023 0.000 0.934 33 N CB 0.276 38.775 38.487 0.020 0.000 1.175 33 N HN 0.399 nan 8.380 nan 0.000 0.512 34 V N 0.037 119.971 119.914 0.032 0.000 3.102 34 V HA 0.608 4.731 4.120 0.005 0.000 0.312 34 V C -0.702 175.419 176.094 0.045 0.000 1.135 34 V CA -1.097 61.226 62.300 0.039 0.000 1.022 34 V CB 1.928 33.775 31.823 0.040 0.000 1.056 34 V HN 0.402 nan 8.190 nan 0.000 0.436 35 D N 1.858 122.291 120.400 0.055 0.000 2.467 35 D HA 0.468 5.112 4.640 0.005 0.000 0.220 35 D C -0.448 175.896 176.300 0.073 0.000 1.103 35 D CA -0.187 53.850 54.000 0.062 0.000 0.886 35 D CB 0.404 41.244 40.800 0.067 0.000 1.025 35 D HN 0.630 nan 8.370 nan 0.000 0.514 36 I N 1.953 122.564 120.570 0.068 0.000 2.385 36 I HA 0.188 4.361 4.170 0.005 0.000 0.294 36 I C 0.338 176.500 176.117 0.075 0.000 0.988 36 I CA -0.695 60.646 61.300 0.068 0.000 1.265 36 I CB 1.745 39.788 38.000 0.073 0.000 1.388 36 I HN 0.214 nan 8.210 nan 0.000 0.480 37 S N 6.729 122.456 115.700 0.046 0.000 2.601 37 S HA 0.413 4.886 4.470 0.005 0.000 0.312 37 S C -0.911 173.623 174.600 -0.110 0.000 1.107 37 S CA -0.461 57.759 58.200 0.033 0.000 1.129 37 S CB 0.147 63.415 63.200 0.114 0.000 0.982 37 S HN 0.358 nan 8.310 nan 0.000 0.469 38 F N 5.935 125.795 119.950 -0.150 0.000 2.334 38 F HA 0.552 5.083 4.527 0.007 0.000 0.367 38 F C 0.359 176.059 175.800 -0.166 0.000 1.115 38 F CA -0.733 57.150 58.000 -0.195 0.000 1.116 38 F CB 0.547 39.476 39.000 -0.120 0.000 1.230 38 F HN 0.525 nan 8.300 nan 0.000 0.484 39 R N 2.797 123.298 120.500 0.001 0.000 2.711 39 R HA 0.753 5.097 4.340 0.005 0.000 0.284 39 R C -0.554 175.715 176.300 -0.051 0.000 0.968 39 R CA -0.750 55.412 56.100 0.104 0.000 0.924 39 R CB 2.185 32.613 30.300 0.214 0.000 1.162 39 R HN 0.693 nan 8.270 nan 0.000 0.465 40 T N -1.940 112.606 114.554 -0.013 0.000 2.769 40 T HA 0.288 4.642 4.350 0.005 0.000 0.306 40 T C -2.539 172.123 174.700 -0.063 0.000 1.400 40 T CA -1.614 60.349 62.100 -0.229 0.000 1.007 40 T CB 2.034 70.894 68.868 -0.013 0.000 1.392 40 T HN 0.162 nan 8.240 nan 0.000 0.500 41 P HA 0.097 nan 4.420 nan 0.000 0.223 41 P C 0.766 177.972 177.300 -0.157 0.000 1.144 41 P CA 0.675 63.687 63.100 -0.148 0.000 0.783 41 P CB -0.203 31.332 31.700 -0.275 0.000 0.771 42 F N 0.048 120.015 119.950 0.029 0.000 2.367 42 F HA -0.001 4.530 4.527 0.006 0.000 0.298 42 F C 1.808 177.613 175.800 0.007 0.000 1.094 42 F CA 1.067 59.067 58.000 0.001 0.000 1.409 42 F CB -1.006 37.963 39.000 -0.050 0.000 1.064 42 F HN 0.142 nan 8.300 nan 0.000 0.528 43 N N -2.169 116.645 118.700 0.190 0.000 2.159 43 N HA 0.138 4.881 4.740 0.005 0.000 0.217 43 N C -0.229 175.360 175.510 0.133 0.000 1.223 43 N CA -0.014 53.118 53.050 0.135 0.000 0.896 43 N CB 0.556 39.108 38.487 0.109 0.000 1.064 43 N HN -0.069 nan 8.380 nan 0.000 0.518 44 S N 0.392 116.181 115.700 0.148 0.000 2.548 44 S HA 0.335 4.809 4.470 0.005 0.000 0.286 44 S C -1.362 173.327 174.600 0.148 0.000 1.098 44 S CA -0.542 57.761 58.200 0.172 0.000 0.930 44 S CB 2.565 65.923 63.200 0.263 0.000 1.070 44 S HN 0.132 nan 8.310 nan 0.000 0.480 45 E N 1.816 122.091 120.200 0.125 0.000 2.114 45 E HA 0.502 4.855 4.350 0.005 0.000 0.266 45 E C -1.447 175.205 176.600 0.087 0.000 0.896 45 E CA -0.126 56.331 56.400 0.094 0.000 0.750 45 E CB 0.709 30.450 29.700 0.069 0.000 1.121 45 E HN 0.426 nan 8.360 nan 0.000 0.413 46 L N 3.997 125.273 121.223 0.089 0.000 2.388 46 L HA 0.319 4.662 4.340 0.005 0.000 0.267 46 L C -0.144 176.747 176.870 0.035 0.000 0.995 46 L CA -0.798 54.077 54.840 0.058 0.000 0.864 46 L CB 1.099 43.208 42.059 0.084 0.000 1.216 46 L HN 0.328 nan 8.230 nan 0.000 0.430 47 E N 3.041 123.247 120.200 0.010 0.000 2.415 47 E HA 0.133 4.487 4.350 0.005 0.000 0.262 47 E C 0.145 176.739 176.600 -0.010 0.000 1.038 47 E CA 0.004 56.404 56.400 0.001 0.000 0.921 47 E CB 1.370 31.063 29.700 -0.011 0.000 0.950 47 E HN 0.428 nan 8.360 nan 0.000 0.438 48 I N 1.749 122.316 120.570 -0.005 0.000 2.741 48 I HA -0.131 4.043 4.170 0.005 0.000 0.288 48 I C 1.263 177.360 176.117 -0.034 0.000 1.192 48 I CA 0.379 61.673 61.300 -0.010 0.000 1.426 48 I CB 0.212 38.211 38.000 -0.003 0.000 1.367 48 I HN 0.275 nan 8.210 nan 0.000 0.563 49 S N 5.077 120.748 115.700 -0.050 0.000 2.558 49 S HA -0.029 4.445 4.470 0.005 0.000 0.293 49 S C 0.675 175.235 174.600 -0.066 0.000 1.292 49 S CA -0.179 57.974 58.200 -0.078 0.000 1.063 49 S CB 0.029 63.171 63.200 -0.097 0.000 0.831 49 S HN 0.788 nan 8.310 nan 0.000 0.499 50 N N 1.324 119.977 118.700 -0.078 0.000 2.232 50 N HA 0.087 4.831 4.740 0.005 0.000 0.240 50 N C -0.310 175.150 175.510 -0.084 0.000 1.307 50 N CA -0.232 52.778 53.050 -0.067 0.000 0.859 50 N CB -0.177 38.278 38.487 -0.054 0.000 1.260 50 N HN 0.419 nan 8.380 nan 0.000 0.501 51 S N -0.286 115.345 115.700 -0.114 0.000 2.579 51 S HA 0.209 4.682 4.470 0.005 0.000 0.275 51 S C -0.222 174.302 174.600 -0.128 0.000 1.345 51 S CA -0.551 57.561 58.200 -0.146 0.000 1.031 51 S CB 1.072 64.143 63.200 -0.215 0.000 0.892 51 S HN 0.310 nan 8.310 nan 0.000 0.529 52 D N 0.043 120.361 120.400 -0.136 0.000 2.217 52 D HA 0.390 5.033 4.640 0.005 0.000 0.243 52 D C 1.066 177.291 176.300 -0.124 0.000 1.054 52 D CA -0.321 53.620 54.000 -0.097 0.000 0.838 52 D CB 1.855 42.611 40.800 -0.073 0.000 1.162 52 D HN 0.427 nan 8.370 nan 0.000 0.472 53 S N 2.987 118.664 115.700 -0.038 0.000 2.368 53 S HA -0.318 4.155 4.470 0.005 0.000 0.226 53 S C 1.653 176.295 174.600 0.071 0.000 1.044 53 S CA 2.156 60.401 58.200 0.075 0.000 1.062 53 S CB -0.282 63.060 63.200 0.237 0.000 0.931 53 S HN 0.649 nan 8.310 nan 0.000 0.440 54 E N 0.698 120.921 120.200 0.038 0.000 2.033 54 E HA -0.199 4.154 4.350 0.005 0.000 0.199 54 E C 2.021 178.590 176.600 -0.052 0.000 1.011 54 E CA 2.177 58.586 56.400 0.015 0.000 0.815 54 E CB -0.351 29.345 29.700 -0.008 0.000 0.755 54 E HN 0.728 nan 8.360 nan 0.000 0.451 55 E N 0.130 120.270 120.200 -0.100 0.000 2.077 55 E HA -0.166 4.188 4.350 0.005 0.000 0.193 55 E C 2.325 178.784 176.600 -0.235 0.000 0.989 55 E CA 0.910 57.221 56.400 -0.148 0.000 0.800 55 E CB -0.189 29.427 29.700 -0.140 0.000 0.746 55 E HN 0.308 nan 8.360 nan 0.000 0.452 56 L N -0.099 120.931 121.223 -0.322 0.000 1.976 56 L HA -0.182 4.162 4.340 0.005 0.000 0.209 56 L C 2.196 178.782 176.870 -0.473 0.000 1.071 56 L CA 1.580 56.108 54.840 -0.519 0.000 0.746 56 L CB -0.149 41.423 42.059 -0.811 0.000 0.890 56 L HN 0.144 nan 8.230 nan 0.000 0.432 57 F N -0.578 119.369 119.950 -0.005 0.000 2.262 57 F HA -0.063 4.475 4.527 0.018 0.000 0.292 57 F C 2.532 178.348 175.800 0.026 0.000 1.081 57 F CA 0.586 58.666 58.000 0.134 0.000 1.355 57 F CB -0.124 39.020 39.000 0.241 0.000 1.069 57 F HN -0.131 nan 8.300 nan 0.000 0.506 58 K N 0.421 120.822 120.400 0.001 0.000 2.167 58 K HA -0.038 4.285 4.320 0.005 0.000 0.203 58 K C 1.430 177.911 176.600 -0.198 0.000 1.052 58 K CA 1.023 57.069 56.287 -0.401 0.000 0.956 58 K CB -0.022 32.357 32.500 -0.201 0.000 0.735 58 K HN 0.219 nan 8.250 nan 0.000 0.451 59 K N -0.991 119.331 120.400 -0.131 0.000 2.380 59 K HA 0.109 4.432 4.320 0.005 0.000 0.198 59 K C 0.577 176.967 176.600 -0.350 0.000 1.070 59 K CA 0.456 56.669 56.287 -0.125 0.000 1.040 59 K CB 1.379 33.808 32.500 -0.118 0.000 0.903 59 K HN 0.222 nan 8.250 nan 0.000 0.549 60 G N 2.571 110.987 108.800 -0.641 0.000 2.198 60 G HA2 -0.264 3.700 3.960 0.005 0.000 0.260 60 G HA3 -0.264 3.700 3.960 0.005 0.000 0.260 60 G C 0.015 174.485 174.900 -0.716 0.000 1.025 60 G CA 0.036 44.304 45.100 -1.386 0.000 0.769 60 G HN 0.238 nan 8.290 nan 0.000 0.507 61 I N 0.638 120.954 120.570 -0.423 0.000 2.371 61 I HA 0.347 4.520 4.170 0.005 0.000 0.290 61 I C -0.236 175.727 176.117 -0.256 0.000 1.028 61 I CA -0.372 60.763 61.300 -0.275 0.000 1.345 61 I CB 1.390 39.275 38.000 -0.192 0.000 1.407 61 I HN 0.079 nan 8.210 nan 0.000 0.501 62 D N 6.291 126.567 120.400 -0.206 0.000 2.389 62 D HA 0.251 4.894 4.640 0.005 0.000 0.256 62 D C 0.421 176.641 176.300 -0.134 0.000 1.239 62 D CA -0.560 53.328 54.000 -0.187 0.000 0.925 62 D CB 0.864 41.549 40.800 -0.191 0.000 1.145 62 D HN 0.375 nan 8.370 nan 0.000 0.542 63 R N 1.909 122.335 120.500 -0.122 0.000 2.310 63 R HA 0.142 4.486 4.340 0.005 0.000 0.202 63 R C 1.245 177.498 176.300 -0.079 0.000 0.933 63 R CA 0.445 56.492 56.100 -0.089 0.000 1.054 63 R CB 0.661 30.913 30.300 -0.079 0.000 0.985 63 R HN 0.472 nan 8.270 nan 0.000 0.489 64 Q N -0.763 118.981 119.800 -0.095 0.000 2.462 64 Q HA 0.134 4.478 4.340 0.005 0.000 0.224 64 Q C 1.779 177.733 176.000 -0.076 0.000 0.911 64 Q CA 0.331 56.084 55.803 -0.082 0.000 0.925 64 Q CB 0.453 29.133 28.738 -0.096 0.000 1.063 64 Q HN 0.116 nan 8.270 nan 0.000 0.572 65 S N 1.870 117.512 115.700 -0.098 0.000 2.372 65 S HA -0.198 4.275 4.470 0.005 0.000 0.227 65 S C 1.397 175.972 174.600 -0.043 0.000 1.044 65 S CA 1.729 59.878 58.200 -0.085 0.000 1.050 65 S CB -0.378 62.760 63.200 -0.104 0.000 0.901 65 S HN 0.394 nan 8.310 nan 0.000 0.447 66 N N 0.394 119.073 118.700 -0.034 0.000 2.467 66 N HA 0.185 4.928 4.740 0.005 0.000 0.184 66 N C 1.337 176.841 175.510 -0.010 0.000 1.106 66 N CA 0.446 53.488 53.050 -0.013 0.000 0.892 66 N CB 0.016 38.497 38.487 -0.010 0.000 0.969 66 N HN 0.383 nan 8.380 nan 0.000 0.454 67 A N 0.554 123.363 122.820 -0.018 0.000 2.147 67 A HA 0.028 4.351 4.320 0.005 0.000 0.211 67 A C 0.588 178.170 177.584 -0.002 0.000 1.160 67 A CA 0.611 52.641 52.037 -0.012 0.000 0.781 67 A CB 0.184 19.172 19.000 -0.021 0.000 0.842 67 A HN 0.358 nan 8.150 nan 0.000 0.475 68 D N -2.588 117.811 120.400 -0.002 0.000 3.402 68 D HA 0.169 4.812 4.640 0.005 0.000 0.287 68 D C -0.512 175.803 176.300 0.025 0.000 1.365 68 D CA -0.242 53.766 54.000 0.013 0.000 1.012 68 D CB -0.469 40.338 40.800 0.011 0.000 1.325 68 D HN -0.199 nan 8.370 nan 0.000 0.627 69 D N -0.941 119.485 120.400 0.043 0.000 2.340 69 D HA 0.184 4.827 4.640 0.005 0.000 0.220 69 D C 1.860 178.190 176.300 0.051 0.000 1.039 69 D CA 0.673 54.714 54.000 0.068 0.000 0.866 69 D CB -0.080 40.785 40.800 0.110 0.000 0.913 69 D HN 0.542 nan 8.370 nan 0.000 0.523 70 G N 0.739 109.537 108.800 -0.003 0.000 2.422 70 G HA2 -0.205 3.758 3.960 0.005 0.000 0.218 70 G HA3 -0.205 3.758 3.960 0.005 0.000 0.218 70 G C 1.638 176.498 174.900 -0.067 0.000 1.146 70 G CA 0.909 45.967 45.100 -0.070 0.000 0.769 70 G HN 0.376 nan 8.290 nan 0.000 0.547 71 G N 0.107 108.893 108.800 -0.023 0.000 2.404 71 G HA2 -0.140 3.823 3.960 0.005 0.000 0.215 71 G HA3 -0.140 3.823 3.960 0.005 0.000 0.215 71 G C 1.769 176.693 174.900 0.040 0.000 1.174 71 G CA 1.101 46.203 45.100 0.003 0.000 0.780 71 G HN 0.371 nan 8.290 nan 0.000 0.537 72 V N 0.892 120.844 119.914 0.063 0.000 2.427 72 V HA -0.063 4.060 4.120 0.005 0.000 0.248 72 V C 2.717 178.886 176.094 0.126 0.000 1.051 72 V CA 1.454 63.813 62.300 0.099 0.000 1.048 72 V CB -0.277 31.614 31.823 0.114 0.000 0.666 72 V HN 0.444 nan 8.190 nan 0.000 0.456 73 I N -0.358 120.284 120.570 0.120 0.000 2.226 73 I HA -0.246 3.928 4.170 0.005 0.000 0.245 73 I C 2.580 178.671 176.117 -0.045 0.000 1.100 73 I CA 1.780 63.161 61.300 0.135 0.000 1.374 73 I CB -0.385 37.705 38.000 0.150 0.000 1.057 73 I HN 0.290 nan 8.210 nan 0.000 0.413 74 K N 0.679 121.055 120.400 -0.041 0.000 2.057 74 K HA -0.225 4.099 4.320 0.005 0.000 0.207 74 K C 2.172 178.883 176.600 0.184 0.000 1.049 74 K CA 1.225 57.549 56.287 0.062 0.000 0.931 74 K CB -0.154 32.387 32.500 0.068 0.000 0.714 74 K HN 0.215 nan 8.250 nan 0.000 0.440 75 K N 1.672 122.145 120.400 0.122 0.000 2.026 75 K HA -0.183 4.140 4.320 0.005 0.000 0.208 75 K C 1.719 178.372 176.600 0.089 0.000 1.048 75 K CA 1.574 57.926 56.287 0.110 0.000 0.929 75 K CB 0.109 32.668 32.500 0.098 0.000 0.713 75 K HN 0.159 nan 8.250 nan 0.000 0.439 76 E N 0.648 120.902 120.200 0.091 0.000 2.150 76 E HA -0.172 4.181 4.350 0.005 0.000 0.193 76 E C 2.160 178.765 176.600 0.009 0.000 0.985 76 E CA 0.905 57.382 56.400 0.129 0.000 0.814 76 E CB -0.055 29.843 29.700 0.330 0.000 0.752 76 E HN 0.314 nan 8.360 nan 0.000 0.466 77 L N 0.644 121.761 121.223 -0.178 0.000 2.017 77 L HA -0.190 4.153 4.340 0.005 0.000 0.208 77 L C 2.437 179.306 176.870 -0.003 0.000 1.073 77 L CA 0.994 55.724 54.840 -0.184 0.000 0.745 77 L CB -0.290 41.707 42.059 -0.104 0.000 0.894 77 L HN 0.162 nan 8.230 nan 0.000 0.432 78 L N -0.790 120.451 121.223 0.029 0.000 2.201 78 L HA -0.164 4.179 4.340 0.005 0.000 0.212 78 L C 2.171 179.042 176.870 0.002 0.000 1.105 78 L CA 1.055 55.883 54.840 -0.021 0.000 0.775 78 L CB -0.360 41.674 42.059 -0.042 0.000 0.913 78 L HN 0.308 nan 8.230 nan 0.000 0.440 79 E N -0.369 119.853 120.200 0.037 0.000 2.385 79 E HA -0.011 4.342 4.350 0.005 0.000 0.194 79 E C 0.983 177.626 176.600 0.071 0.000 1.013 79 E CA 0.152 56.583 56.400 0.051 0.000 0.866 79 E CB 0.294 30.035 29.700 0.069 0.000 0.832 79 E HN 0.418 nan 8.360 nan 0.000 0.500 80 S N 0.412 116.165 115.700 0.089 0.000 2.603 80 S HA 0.074 4.547 4.470 0.005 0.000 0.268 80 S C 0.485 175.150 174.600 0.108 0.000 1.317 80 S CA -0.663 57.612 58.200 0.125 0.000 1.012 80 S CB 1.378 64.691 63.200 0.188 0.000 0.926 80 S HN -0.060 nan 8.310 nan 0.000 0.539 81 D N 0.671 121.151 120.400 0.133 0.000 2.259 81 D HA 0.263 4.906 4.640 0.005 0.000 0.216 81 D C 0.269 176.705 176.300 0.227 0.000 0.961 81 D CA 0.890 54.988 54.000 0.163 0.000 0.878 81 D CB 0.218 41.115 40.800 0.161 0.000 1.009 81 D HN 0.508 nan 8.370 nan 0.000 0.490 82 I N 1.225 121.913 120.570 0.197 0.000 2.545 82 I HA 0.325 4.499 4.170 0.005 0.000 0.292 82 I C -0.619 175.600 176.117 0.171 0.000 1.040 82 I CA -0.644 60.777 61.300 0.203 0.000 1.068 82 I CB 2.830 40.921 38.000 0.153 0.000 1.251 82 I HN -0.303 nan 8.210 nan 0.000 0.424 83 I N 6.525 127.184 120.570 0.147 0.000 2.433 83 I HA 0.468 4.641 4.170 0.005 0.000 0.292 83 I C -0.664 175.472 176.117 0.031 0.000 1.001 83 I CA -0.492 60.894 61.300 0.143 0.000 1.119 83 I CB 1.887 39.956 38.000 0.115 0.000 1.289 83 I HN 0.327 nan 8.210 nan 0.000 0.438 84 I N 6.834 127.405 120.570 0.001 0.000 2.410 84 I HA 0.422 4.596 4.170 0.005 0.000 0.286 84 I C -0.752 175.267 176.117 -0.164 0.000 1.009 84 I CA -0.612 60.626 61.300 -0.102 0.000 1.111 84 I CB 1.618 39.539 38.000 -0.132 0.000 1.262 84 I HN 0.280 nan 8.210 nan 0.000 0.443 85 I N 5.381 125.829 120.570 -0.203 0.000 2.406 85 I HA 0.362 4.535 4.170 0.005 0.000 0.290 85 I C 0.138 176.178 176.117 -0.129 0.000 0.999 85 I CA -0.323 60.858 61.300 -0.198 0.000 1.124 85 I CB 1.766 39.580 38.000 -0.310 0.000 1.289 85 I HN 0.558 nan 8.210 nan 0.000 0.441 86 S N 3.933 119.565 115.700 -0.113 0.000 2.536 86 S HA 0.825 5.298 4.470 0.005 0.000 0.298 86 S C -0.551 174.021 174.600 -0.045 0.000 1.083 86 S CA -0.684 57.472 58.200 -0.073 0.000 0.995 86 S CB 2.600 65.753 63.200 -0.078 0.000 1.058 86 S HN 0.606 nan 8.310 nan 0.000 0.488 87 S N 1.604 117.282 115.700 -0.037 0.000 2.533 87 S HA 0.725 5.198 4.470 0.005 0.000 0.271 87 S C -3.201 171.318 174.600 -0.137 0.000 1.143 87 S CA -1.165 56.998 58.200 -0.061 0.000 0.891 87 S CB 1.464 64.662 63.200 -0.004 0.000 1.105 87 S HN 0.544 nan 8.310 nan 0.000 0.468 88 P HA 0.278 nan 4.420 nan 0.000 0.274 88 P C -1.198 175.817 177.300 -0.475 0.000 1.237 88 P CA -0.518 62.297 63.100 -0.475 0.000 0.793 88 P CB 0.556 31.624 31.700 -1.053 0.000 0.977 89 V N 3.180 122.911 119.914 -0.305 0.000 2.304 89 V HA 0.215 4.338 4.120 0.005 0.000 0.269 89 V C -0.587 175.501 176.094 -0.009 0.000 1.036 89 V CA -0.097 62.128 62.300 -0.125 0.000 0.840 89 V CB -0.882 30.928 31.823 -0.022 0.000 1.036 89 V HN 0.453 nan 8.190 nan 0.000 0.466 90 Y N 4.760 125.076 120.300 0.027 0.000 2.345 90 Y HA 0.468 5.021 4.550 0.005 0.000 0.331 90 Y C 0.387 176.292 175.900 0.007 0.000 0.959 90 Y CA -1.401 56.710 58.100 0.019 0.000 1.204 90 Y CB 1.486 39.958 38.460 0.020 0.000 1.135 90 Y HN 0.482 nan 8.280 nan 0.000 0.477 91 L N 4.027 125.348 121.223 0.164 0.000 3.713 91 L HA -0.351 3.992 4.340 0.005 0.000 0.499 91 L C 0.141 177.044 176.870 0.056 0.000 1.281 91 L CA 0.470 55.359 54.840 0.081 0.000 0.796 91 L CB -1.659 40.434 42.059 0.056 0.000 1.535 91 L HN 0.775 nan 8.230 nan 0.000 0.851 92 Q N -1.833 117.999 119.800 0.052 0.000 2.435 92 Q HA -0.219 4.124 4.340 0.005 0.000 0.286 92 Q C 0.241 176.246 176.000 0.009 0.000 1.229 92 Q CA 1.685 57.505 55.803 0.028 0.000 0.884 92 Q CB -1.002 27.746 28.738 0.017 0.000 1.245 92 Q HN 0.719 nan 8.270 nan 0.000 0.488 93 N N -1.755 116.955 118.700 0.016 0.000 2.927 93 N HA 0.515 5.258 4.740 0.005 0.000 0.248 93 N C -0.861 174.650 175.510 0.002 0.000 1.443 93 N CA -0.090 52.948 53.050 -0.020 0.000 0.870 93 N CB 1.465 39.926 38.487 -0.043 0.000 1.444 93 N HN 0.051 nan 8.380 nan 0.000 0.519 94 V N 0.039 119.950 119.914 -0.006 0.000 3.237 94 V HA 0.434 4.557 4.120 0.005 0.000 0.305 94 V C 1.072 177.195 176.094 0.048 0.000 1.096 94 V CA -0.541 61.782 62.300 0.038 0.000 1.130 94 V CB 0.187 32.087 31.823 0.130 0.000 1.048 94 V HN 0.732 nan 8.190 nan 0.000 0.484 95 S N 1.798 117.518 115.700 0.033 0.000 2.596 95 S HA 0.230 4.704 4.470 0.005 0.000 0.260 95 S C 1.005 175.700 174.600 0.158 0.000 1.336 95 S CA -0.014 58.266 58.200 0.133 0.000 0.993 95 S CB 1.152 64.386 63.200 0.056 0.000 0.923 95 S HN 0.858 nan 8.310 nan 0.000 0.567 96 V N 1.213 121.237 119.914 0.184 0.000 2.287 96 V HA -0.189 3.934 4.120 0.005 0.000 0.248 96 V C 2.319 178.495 176.094 0.136 0.000 1.053 96 V CA 2.325 64.702 62.300 0.128 0.000 1.027 96 V CB -0.937 30.947 31.823 0.102 0.000 0.646 96 V HN 0.870 nan 8.190 nan 0.000 0.447 97 D N -0.403 120.090 120.400 0.156 0.000 2.178 97 D HA -0.122 4.522 4.640 0.005 0.000 0.202 97 D C 2.232 178.706 176.300 0.290 0.000 0.974 97 D CA 1.756 55.878 54.000 0.203 0.000 0.841 97 D CB -0.130 40.780 40.800 0.182 0.000 0.953 97 D HN 0.430 nan 8.370 nan 0.000 0.478 98 T N 0.791 115.496 114.554 0.252 0.000 2.777 98 T HA -0.140 4.213 4.350 0.005 0.000 0.266 98 T C 1.906 176.780 174.700 0.289 0.000 1.040 98 T CA 1.120 63.396 62.100 0.294 0.000 1.141 98 T CB 0.053 69.049 68.868 0.213 0.000 0.868 98 T HN -0.020 nan 8.240 nan 0.000 0.444 99 K N 1.828 122.352 120.400 0.207 0.000 2.057 99 K HA -0.060 4.263 4.320 0.005 0.000 0.207 99 K C 2.079 178.756 176.600 0.130 0.000 1.049 99 K CA 1.370 57.756 56.287 0.165 0.000 0.931 99 K CB -0.474 32.083 32.500 0.096 0.000 0.714 99 K HN 0.183 nan 8.250 nan 0.000 0.440 100 N N -0.567 118.208 118.700 0.126 0.000 2.188 100 N HA -0.142 4.601 4.740 0.005 0.000 0.184 100 N C 1.534 177.067 175.510 0.038 0.000 1.018 100 N CA 1.149 54.241 53.050 0.069 0.000 0.858 100 N CB -0.318 38.214 38.487 0.075 0.000 0.989 100 N HN 0.235 nan 8.380 nan 0.000 0.426 101 F N 1.045 120.962 119.950 -0.056 0.000 2.095 101 F HA -0.090 4.440 4.527 0.004 0.000 0.298 101 F C 1.953 177.667 175.800 -0.143 0.000 1.104 101 F CA 1.449 59.337 58.000 -0.185 0.000 1.232 101 F CB -0.352 38.478 39.000 -0.283 0.000 0.987 101 F HN 0.065 nan 8.300 nan 0.000 0.475 102 I N 0.147 120.760 120.570 0.071 0.000 2.226 102 I HA -0.288 3.885 4.170 0.005 0.000 0.245 102 I C 2.298 178.304 176.117 -0.186 0.000 1.100 102 I CA 1.756 63.012 61.300 -0.073 0.000 1.374 102 I CB -0.582 37.447 38.000 0.049 0.000 1.057 102 I HN 0.238 nan 8.210 nan 0.000 0.413 103 E N 0.301 120.431 120.200 -0.118 0.000 2.106 103 E HA -0.152 4.201 4.350 0.005 0.000 0.192 103 E C 2.164 178.621 176.600 -0.238 0.000 0.984 103 E CA 0.528 56.846 56.400 -0.137 0.000 0.806 103 E CB 0.050 29.706 29.700 -0.075 0.000 0.750 103 E HN 0.274 nan 8.360 nan 0.000 0.458 104 R N 0.708 121.031 120.500 -0.294 0.000 2.241 104 R HA -0.080 4.264 4.340 0.005 0.000 0.224 104 R C 1.930 177.905 176.300 -0.542 0.000 1.101 104 R CA 0.770 56.646 56.100 -0.373 0.000 0.995 104 R CB -0.356 29.728 30.300 -0.359 0.000 0.870 104 R HN 0.409 nan 8.270 nan 0.000 0.463 105 I N -4.516 115.684 120.570 -0.616 0.000 3.856 105 I HA 0.367 4.540 4.170 0.005 0.000 0.330 105 I C 1.343 177.135 176.117 -0.541 0.000 1.546 105 I CA -0.092 60.713 61.300 -0.824 0.000 1.132 105 I CB 0.463 37.902 38.000 -0.934 0.000 1.157 105 I HN -0.193 nan 8.210 nan 0.000 0.440 106 G N 1.728 110.310 108.800 -0.363 0.000 2.462 106 G HA2 -0.169 3.794 3.960 0.005 0.000 0.220 106 G HA3 -0.169 3.794 3.960 0.005 0.000 0.220 106 G C 1.490 176.341 174.900 -0.083 0.000 1.121 106 G CA 0.822 45.815 45.100 -0.178 0.000 0.758 106 G HN 0.556 nan 8.290 nan 0.000 0.559 107 G N -0.281 108.375 108.800 -0.239 0.000 2.470 107 G HA2 -0.156 3.807 3.960 0.005 0.000 0.220 107 G HA3 -0.156 3.807 3.960 0.005 0.000 0.220 107 G C 1.218 176.259 174.900 0.234 0.000 1.121 107 G CA 0.498 45.543 45.100 -0.091 0.000 0.766 107 G HN 0.432 nan 8.290 nan 0.000 0.553 108 W N 0.957 122.218 121.300 -0.065 0.000 3.290 108 W HA 0.360 5.021 4.660 0.002 0.000 0.287 108 W C 2.051 178.480 176.519 -0.150 0.000 1.288 108 W CA -0.817 56.468 57.345 -0.100 0.000 1.725 108 W CB -0.910 28.486 29.460 -0.107 0.000 1.103 108 W HN 0.110 nan 8.180 nan 0.000 0.670 109 S N 0.142 115.850 115.700 0.013 0.000 2.378 109 S HA -0.220 4.253 4.470 0.005 0.000 0.229 109 S C 1.027 175.447 174.600 -0.301 0.000 1.052 109 S CA 1.747 59.800 58.200 -0.244 0.000 1.084 109 S CB -0.445 62.406 63.200 -0.582 0.000 0.950 109 S HN 0.349 nan 8.310 nan 0.000 0.440 110 H N -0.423 118.657 119.070 0.017 0.000 2.469 110 H HA 0.398 4.958 4.556 0.006 0.000 0.286 110 H C 0.647 175.946 175.328 -0.048 0.000 1.106 110 H CA -0.032 55.948 56.048 -0.113 0.000 1.055 110 H CB -0.157 29.550 29.762 -0.091 0.000 1.618 110 H HN 0.332 nan 8.280 nan 0.000 0.559 111 L N -0.852 120.316 121.223 -0.093 0.000 2.731 111 L HA 0.137 4.481 4.340 0.005 0.000 0.240 111 L C -0.025 176.786 176.870 -0.098 0.000 1.120 111 L CA -0.103 54.682 54.840 -0.090 0.000 0.913 111 L CB 0.169 41.995 42.059 -0.388 0.000 1.213 111 L HN -0.037 nan 8.230 nan 0.000 0.515 112 F N 0.724 120.626 119.950 -0.080 0.000 3.090 112 F HA -0.271 4.256 4.527 0.001 0.000 0.282 112 F C 1.602 177.349 175.800 -0.089 0.000 0.923 112 F CA 0.349 58.277 58.000 -0.121 0.000 0.977 112 F CB -1.737 37.099 39.000 -0.274 0.000 0.954 112 F HN 0.137 nan 8.300 nan 0.000 0.695 113 R N 0.023 120.494 120.500 -0.048 0.000 2.235 113 R HA 0.028 4.371 4.340 0.005 0.000 0.213 113 R C 1.554 177.766 176.300 -0.147 0.000 1.059 113 R CA 0.928 56.907 56.100 -0.201 0.000 0.997 113 R CB -0.053 29.801 30.300 -0.744 0.000 0.884 113 R HN 0.457 nan 8.270 nan 0.000 0.462 114 L N 0.813 122.024 121.223 -0.021 0.000 2.628 114 L HA 0.233 4.576 4.340 0.005 0.000 0.229 114 L C 0.630 177.431 176.870 -0.115 0.000 1.137 114 L CA -0.536 54.298 54.840 -0.009 0.000 0.909 114 L CB 0.050 42.189 42.059 0.133 0.000 1.137 114 L HN -0.000 nan 8.230 nan 0.000 0.470 115 A N 0.235 122.985 122.820 -0.117 0.000 2.520 115 A HA 0.409 4.732 4.320 0.005 0.000 0.245 115 A C 1.388 178.362 177.584 -1.017 0.000 1.072 115 A CA 0.886 52.669 52.037 -0.423 0.000 0.761 115 A CB -0.046 18.926 19.000 -0.047 0.000 1.004 115 A HN 0.589 nan 8.150 nan 0.000 0.499 116 G N 1.611 109.044 108.800 -2.277 0.000 2.234 116 G HA2 -0.203 3.761 3.960 0.005 0.000 0.235 116 G HA3 -0.203 3.761 3.960 0.005 0.000 0.235 116 G C 0.295 174.568 174.900 -1.045 0.000 0.997 116 G CA 0.577 44.452 45.100 -2.041 0.000 0.623 116 G HN 0.827 nan 8.290 nan 0.000 0.514 117 K N 0.006 119.987 120.400 -0.699 0.000 2.118 117 K HA 0.721 5.045 4.320 0.005 0.000 0.264 117 K C -0.439 175.895 176.600 -0.443 0.000 1.000 117 K CA -0.414 55.646 56.287 -0.377 0.000 0.929 117 K CB 0.469 32.895 32.500 -0.124 0.000 1.021 117 K HN 0.103 nan 8.250 nan 0.000 0.463 118 F N 1.031 121.016 119.950 0.058 0.000 2.411 118 F HA 0.362 4.893 4.527 0.007 0.000 0.352 118 F C -0.204 175.631 175.800 0.058 0.000 1.123 118 F CA -0.997 57.054 58.000 0.085 0.000 1.044 118 F CB 1.164 40.212 39.000 0.080 0.000 1.135 118 F HN -0.015 nan 8.300 nan 0.000 0.461 119 V N 4.406 124.430 119.914 0.184 0.000 2.483 119 V HA 0.575 4.698 4.120 0.005 0.000 0.295 119 V C -0.389 175.744 176.094 0.064 0.000 1.035 119 V CA -0.829 61.511 62.300 0.067 0.000 0.896 119 V CB 1.861 33.677 31.823 -0.011 0.000 0.986 119 V HN 0.482 nan 8.190 nan 0.000 0.447 120 V N 3.634 123.550 119.914 0.004 0.000 2.487 120 V HA 0.629 4.752 4.120 0.005 0.000 0.298 120 V C 0.154 176.213 176.094 -0.058 0.000 1.028 120 V CA -0.384 61.926 62.300 0.017 0.000 0.860 120 V CB 2.259 34.107 31.823 0.042 0.000 0.991 120 V HN 1.055 nan 8.190 nan 0.000 0.427 121 T N 2.935 117.460 114.554 -0.048 0.000 2.918 121 T HA 0.849 5.202 4.350 0.005 0.000 0.286 121 T C -1.075 173.594 174.700 -0.050 0.000 1.026 121 T CA -0.767 61.293 62.100 -0.067 0.000 1.031 121 T CB 1.880 70.724 68.868 -0.041 0.000 1.046 121 T HN 0.533 nan 8.240 nan 0.000 0.479 122 L N 2.272 123.466 121.223 -0.050 0.000 2.470 122 L HA 0.730 5.073 4.340 0.005 0.000 0.268 122 L C -1.867 174.980 176.870 -0.039 0.000 0.964 122 L CA -0.415 54.397 54.840 -0.047 0.000 0.839 122 L CB 1.878 43.912 42.059 -0.043 0.000 1.276 122 L HN 1.036 nan 8.230 nan 0.000 0.403 123 D N 3.537 123.910 120.400 -0.044 0.000 2.619 123 D HA 0.661 5.304 4.640 0.005 0.000 0.241 123 D C -1.327 174.944 176.300 -0.049 0.000 1.087 123 D CA -0.638 53.338 54.000 -0.039 0.000 0.851 123 D CB 2.275 43.061 40.800 -0.022 0.000 1.474 123 D HN 0.277 nan 8.370 nan 0.000 0.478 124 V N 0.448 120.339 119.914 -0.037 0.000 2.531 124 V HA 0.869 4.992 4.120 0.005 0.000 0.301 124 V C -0.224 175.870 176.094 0.000 0.000 1.034 124 V CA -0.570 61.725 62.300 -0.008 0.000 0.865 124 V CB 0.907 32.783 31.823 0.089 0.000 0.995 124 V HN 1.007 nan 8.190 nan 0.000 0.424 125 A N 2.857 125.687 122.820 0.016 0.000 2.485 125 A HA 0.838 5.162 4.320 0.005 0.000 0.292 125 A C 0.563 178.179 177.584 0.054 0.000 1.147 125 A CA -0.313 51.745 52.037 0.034 0.000 0.750 125 A CB 1.821 20.833 19.000 0.020 0.000 1.331 125 A HN 0.735 nan 8.150 nan 0.000 0.419 126 E N 0.217 120.455 120.200 0.064 0.000 2.028 126 E HA -0.082 4.272 4.350 0.005 0.000 0.190 126 E C 1.306 177.931 176.600 0.043 0.000 0.984 126 E CA 2.787 59.224 56.400 0.061 0.000 0.800 126 E CB 0.067 29.804 29.700 0.063 0.000 0.758 126 E HN 0.881 nan 8.360 nan 0.000 0.448 127 S N -2.034 113.688 115.700 0.035 0.000 2.391 127 S HA 0.133 4.606 4.470 0.005 0.000 0.275 127 S C -0.216 174.396 174.600 0.020 0.000 1.032 127 S CA -0.079 58.136 58.200 0.025 0.000 1.421 127 S CB -0.748 62.467 63.200 0.024 0.000 1.176 127 S HN 0.347 nan 8.310 nan 0.000 0.615 128 N N -0.574 118.140 118.700 0.024 0.000 2.732 128 N HA 0.637 5.380 4.740 0.005 0.000 0.259 128 N C 0.633 176.156 175.510 0.022 0.000 1.402 128 N CA -0.189 52.873 53.050 0.020 0.000 0.829 128 N CB 0.827 39.327 38.487 0.020 0.000 1.495 128 N HN 0.770 nan 8.380 nan 0.000 0.511 129 G N -1.075 107.736 108.800 0.018 0.000 2.176 129 G HA2 -0.335 3.628 3.960 0.005 0.000 0.253 129 G HA3 -0.335 3.628 3.960 0.005 0.000 0.253 129 G C 0.887 175.797 174.900 0.015 0.000 0.979 129 G CA 0.646 45.758 45.100 0.019 0.000 0.641 129 G HN 0.618 nan 8.290 nan 0.000 0.530 130 S N 0.554 116.260 115.700 0.009 0.000 2.359 130 S HA -0.087 4.386 4.470 0.005 0.000 0.224 130 S C 1.855 176.459 174.600 0.007 0.000 1.035 130 S CA 1.730 59.931 58.200 0.002 0.000 1.018 130 S CB -0.293 62.902 63.200 -0.008 0.000 0.876 130 S HN 0.519 nan 8.310 nan 0.000 0.448 131 D N 1.264 121.669 120.400 0.008 0.000 2.117 131 D HA -0.042 4.601 4.640 0.005 0.000 0.197 131 D C 1.736 178.052 176.300 0.027 0.000 0.987 131 D CA 0.877 54.884 54.000 0.011 0.000 0.829 131 D CB -0.618 40.187 40.800 0.008 0.000 0.961 131 D HN 0.459 nan 8.370 nan 0.000 0.460 132 N N -0.249 118.470 118.700 0.031 0.000 2.188 132 N HA -0.099 4.644 4.740 0.005 0.000 0.184 132 N C 1.817 177.375 175.510 0.080 0.000 1.018 132 N CA 0.492 53.569 53.050 0.045 0.000 0.858 132 N CB 0.322 38.825 38.487 0.026 0.000 0.989 132 N HN -0.013 nan 8.380 nan 0.000 0.426 133 V N 1.083 121.038 119.914 0.067 0.000 2.323 133 V HA -0.201 3.922 4.120 0.005 0.000 0.244 133 V C 2.496 178.667 176.094 0.127 0.000 1.041 133 V CA 1.947 64.308 62.300 0.103 0.000 1.025 133 V CB -0.565 31.291 31.823 0.055 0.000 0.656 133 V HN 0.422 nan 8.190 nan 0.000 0.451 134 S N 0.106 115.847 115.700 0.069 0.000 2.368 134 S HA -0.255 4.219 4.470 0.005 0.000 0.225 134 S C 1.804 176.439 174.600 0.059 0.000 1.030 134 S CA 1.704 59.933 58.200 0.048 0.000 0.999 134 S CB -0.528 62.674 63.200 0.003 0.000 0.844 134 S HN 0.702 nan 8.310 nan 0.000 0.459 135 E N -0.029 120.209 120.200 0.063 0.000 2.106 135 E HA -0.118 4.235 4.350 0.005 0.000 0.192 135 E C 1.866 178.518 176.600 0.086 0.000 0.984 135 E CA 1.281 57.711 56.400 0.050 0.000 0.806 135 E CB -0.292 29.435 29.700 0.045 0.000 0.750 135 E HN 0.723 nan 8.360 nan 0.000 0.458 136 Y N 1.308 121.624 120.300 0.027 0.000 2.163 136 Y HA -0.153 4.396 4.550 -0.001 0.000 0.288 136 Y C 1.868 177.816 175.900 0.081 0.000 1.136 136 Y CA 1.262 59.385 58.100 0.039 0.000 1.147 136 Y CB -0.178 38.304 38.460 0.037 0.000 0.987 136 Y HN -0.069 nan 8.280 nan 0.000 0.509 137 L N -0.039 121.229 121.223 0.075 0.000 2.017 137 L HA -0.234 4.109 4.340 0.005 0.000 0.208 137 L C 2.773 179.735 176.870 0.153 0.000 1.073 137 L CA 1.782 56.705 54.840 0.138 0.000 0.745 137 L CB -0.663 41.535 42.059 0.233 0.000 0.894 137 L HN 0.146 nan 8.230 nan 0.000 0.432 138 R N 0.401 120.948 120.500 0.079 0.000 2.094 138 R HA -0.213 4.130 4.340 0.005 0.000 0.239 138 R C 1.923 178.236 176.300 0.021 0.000 1.137 138 R CA 2.279 58.413 56.100 0.056 0.000 0.943 138 R CB -0.288 30.009 30.300 -0.007 0.000 0.850 138 R HN 0.343 nan 8.270 nan 0.000 0.433 139 D N 0.491 120.850 120.400 -0.069 0.000 2.097 139 D HA -0.164 4.479 4.640 0.005 0.000 0.195 139 D C 2.013 178.320 176.300 0.011 0.000 0.989 139 D CA 1.090 55.047 54.000 -0.070 0.000 0.827 139 D CB -0.170 40.581 40.800 -0.081 0.000 0.966 139 D HN 0.223 nan 8.370 nan 0.000 0.456 140 I N 0.398 120.840 120.570 -0.213 0.000 2.113 140 I HA -0.234 3.939 4.170 0.005 0.000 0.238 140 I C 2.383 178.394 176.117 -0.176 0.000 1.070 140 I CA 1.103 62.212 61.300 -0.317 0.000 1.332 140 I CB -1.273 36.315 38.000 -0.687 0.000 1.044 140 I HN -0.058 nan 8.210 nan 0.000 0.402 141 F N 0.959 120.928 119.950 0.031 0.000 2.216 141 F HA -0.163 4.370 4.527 0.009 0.000 0.300 141 F C 2.970 178.859 175.800 0.149 0.000 1.085 141 F CA 1.535 59.594 58.000 0.099 0.000 1.326 141 F CB -0.786 38.267 39.000 0.089 0.000 1.027 141 F HN 0.066 nan 8.300 nan 0.000 0.497 142 S N -1.011 114.878 115.700 0.315 0.000 2.357 142 S HA -0.182 4.291 4.470 0.005 0.000 0.221 142 S C 1.148 175.985 174.600 0.395 0.000 1.031 142 S CA 0.160 58.555 58.200 0.326 0.000 0.982 142 S CB -0.635 62.738 63.200 0.288 0.000 0.853 142 S HN 0.276 nan 8.310 nan 0.000 0.458 146 G N 0.262 109.187 108.800 0.208 0.000 2.491 146 G HA2 0.428 4.391 3.960 0.005 0.000 0.242 146 G HA3 0.428 4.391 3.960 0.005 0.000 0.242 146 G C -0.113 174.906 174.900 0.198 0.000 1.266 146 G CA 0.007 45.206 45.100 0.166 0.000 0.844 146 G HN 0.361 nan 8.290 nan 0.000 0.571 147 Q N 0.989 120.880 119.800 0.151 0.000 2.274 147 Q HA 0.239 4.582 4.340 0.005 0.000 0.256 147 Q C -0.171 175.925 176.000 0.160 0.000 0.927 147 Q CA -0.865 55.015 55.803 0.127 0.000 0.939 147 Q CB 0.756 29.531 28.738 0.061 0.000 1.201 147 Q HN 0.293 nan 8.270 nan 0.000 0.426 148 I N 6.455 127.112 120.570 0.145 0.000 2.311 148 I HA -0.076 4.098 4.170 0.005 0.000 0.297 148 I C 0.982 177.195 176.117 0.159 0.000 1.131 148 I CA 0.229 61.609 61.300 0.134 0.000 1.289 148 I CB -0.088 37.967 38.000 0.092 0.000 1.446 148 I HN 0.826 nan 8.210 nan 0.000 0.524 149 L N 6.624 127.975 121.223 0.214 0.000 2.093 149 L HA -0.002 4.341 4.340 0.005 0.000 0.208 149 L C 0.394 177.403 176.870 0.231 0.000 1.085 149 L CA 1.814 56.796 54.840 0.236 0.000 0.755 149 L CB -0.239 41.972 42.059 0.254 0.000 0.904 149 L HN 0.742 nan 8.230 nan 0.000 0.435 150 H N -1.584 117.520 119.070 0.057 0.000 3.043 150 H HA 0.471 5.031 4.556 0.006 0.000 0.317 150 H C -1.566 173.768 175.328 0.011 0.000 1.321 150 H CA -0.799 55.266 56.048 0.028 0.000 1.243 150 H CB 0.795 30.566 29.762 0.015 0.000 1.924 150 H HN 0.180 nan 8.280 nan 0.000 0.527 151 Q N 2.351 121.849 119.800 -0.504 0.000 2.347 151 Q HA 0.622 4.965 4.340 0.005 0.000 0.271 151 Q C -1.348 174.431 176.000 -0.368 0.000 1.064 151 Q CA -1.241 54.385 55.803 -0.295 0.000 0.800 151 Q CB 3.547 32.180 28.738 -0.175 0.000 1.304 151 Q HN 0.317 nan 8.270 nan 0.000 0.438 152 V N 1.290 121.107 119.914 -0.162 0.000 2.588 152 V HA 0.463 4.586 4.120 0.005 0.000 0.304 152 V C -0.605 175.432 176.094 -0.094 0.000 1.042 152 V CA -0.582 61.652 62.300 -0.109 0.000 0.877 152 V CB 2.054 33.851 31.823 -0.043 0.000 0.996 152 V HN 0.730 nan 8.190 nan 0.000 0.425 153 S N 5.348 120.993 115.700 -0.093 0.000 2.669 153 S HA 0.631 5.104 4.470 0.005 0.000 0.315 153 S C -0.432 174.107 174.600 -0.102 0.000 1.106 153 S CA -0.324 57.827 58.200 -0.082 0.000 1.107 153 S CB 0.655 63.821 63.200 -0.058 0.000 0.990 153 S HN 0.538 nan 8.310 nan 0.000 0.471 154 I N 3.522 124.005 120.570 -0.145 0.000 2.385 154 I HA 0.457 4.630 4.170 0.005 0.000 0.294 154 I C 0.536 176.586 176.117 -0.112 0.000 0.988 154 I CA -0.302 60.876 61.300 -0.203 0.000 1.265 154 I CB 1.700 39.414 38.000 -0.476 0.000 1.388 154 I HN 0.534 nan 8.210 nan 0.000 0.480 155 T N 0.434 114.945 114.554 -0.071 0.000 2.906 155 T HA 0.248 4.601 4.350 0.005 0.000 0.295 155 T C 0.318 175.028 174.700 0.017 0.000 1.061 155 T CA -0.854 61.238 62.100 -0.012 0.000 1.000 155 T CB 1.785 70.650 68.868 -0.006 0.000 1.103 155 T HN 0.541 nan 8.240 nan 0.000 0.486 156 N N 1.013 119.741 118.700 0.048 0.000 2.309 156 N HA -0.095 4.648 4.740 0.005 0.000 0.182 156 N C 1.761 177.295 175.510 0.040 0.000 1.018 156 N CA 1.503 54.590 53.050 0.062 0.000 0.876 156 N CB -0.305 38.221 38.487 0.065 0.000 0.972 156 N HN 0.572 nan 8.380 nan 0.000 0.434 157 S N -0.434 115.282 115.700 0.027 0.000 2.402 157 S HA 0.023 4.496 4.470 0.005 0.000 0.229 157 S C 0.968 175.577 174.600 0.015 0.000 1.021 157 S CA 0.732 58.944 58.200 0.020 0.000 0.974 157 S CB 0.030 63.239 63.200 0.015 0.000 0.800 157 S HN 0.349 nan 8.310 nan 0.000 0.484 158 L N 1.468 122.696 121.223 0.009 0.000 3.255 158 L HA 0.279 4.622 4.340 0.005 0.000 0.293 158 L C 1.306 178.177 176.870 0.001 0.000 1.302 158 L CA -0.266 54.576 54.840 0.003 0.000 0.977 158 L CB 0.191 42.245 42.059 -0.008 0.000 1.390 158 L HN 0.225 nan 8.230 nan 0.000 0.588 159 K N -1.587 118.826 120.400 0.023 0.000 2.360 159 K HA -0.152 4.171 4.320 0.005 0.000 0.201 159 K C 0.606 177.232 176.600 0.043 0.000 1.046 159 K CA 1.291 57.605 56.287 0.046 0.000 0.940 159 K CB 0.039 32.596 32.500 0.096 0.000 0.748 159 K HN 0.206 nan 8.250 nan 0.000 0.465 160 D N 1.596 122.014 120.400 0.029 0.000 2.312 160 D HA -0.068 4.576 4.640 0.005 0.000 0.211 160 D C 1.764 178.074 176.300 0.017 0.000 0.964 160 D CA 1.036 55.052 54.000 0.027 0.000 0.877 160 D CB 0.052 40.865 40.800 0.022 0.000 0.924 160 D HN 0.630 nan 8.370 nan 0.000 0.515 161 I N -3.289 117.282 120.570 0.002 0.000 3.956 161 I HA 0.334 4.507 4.170 0.005 0.000 0.333 161 I C 2.005 178.105 176.117 -0.028 0.000 1.302 161 I CA -0.249 61.046 61.300 -0.007 0.000 1.122 161 I CB 0.202 38.197 38.000 -0.009 0.000 1.013 161 I HN -0.252 nan 8.210 nan 0.000 0.405 162 A N 2.072 124.866 122.820 -0.043 0.000 1.869 162 A HA -0.243 4.080 4.320 0.005 0.000 0.218 162 A C 2.295 179.847 177.584 -0.054 0.000 1.203 162 A CA 2.220 54.192 52.037 -0.107 0.000 0.638 162 A CB -0.657 18.278 19.000 -0.107 0.000 0.831 162 A HN 0.506 nan 8.150 nan 0.000 0.450 163 E N -0.440 119.765 120.200 0.008 0.000 2.070 163 E HA -0.208 4.146 4.350 0.005 0.000 0.197 163 E C 2.406 178.990 176.600 -0.028 0.000 1.004 163 E CA 1.429 57.834 56.400 0.008 0.000 0.805 163 E CB -0.655 29.059 29.700 0.024 0.000 0.744 163 E HN 0.589 nan 8.360 nan 0.000 0.451 164 A N 1.080 123.887 122.820 -0.020 0.000 1.933 164 A HA -0.241 4.082 4.320 0.005 0.000 0.218 164 A C 2.134 179.690 177.584 -0.046 0.000 1.175 164 A CA 1.673 53.696 52.037 -0.025 0.000 0.628 164 A CB -0.521 18.480 19.000 0.002 0.000 0.814 164 A HN 0.259 nan 8.150 nan 0.000 0.444 165 Q N -0.421 119.354 119.800 -0.042 0.000 2.084 165 Q HA -0.009 4.334 4.340 0.005 0.000 0.202 165 Q C 0.651 176.619 176.000 -0.053 0.000 0.978 165 Q CA 0.517 56.301 55.803 -0.031 0.000 0.844 165 Q CB -0.319 28.388 28.738 -0.052 0.000 0.898 165 Q HN 0.625 nan 8.270 nan 0.000 0.426 169 A N 0.331 122.952 122.820 -0.331 0.000 1.902 169 A HA -0.133 4.191 4.320 0.005 0.000 0.217 169 A C 2.135 179.589 177.584 -0.217 0.000 1.181 169 A CA 2.338 54.218 52.037 -0.263 0.000 0.623 169 A CB -0.990 17.997 19.000 -0.022 0.000 0.818 169 A HN 0.302 nan 8.150 nan 0.000 0.443 170 T N -0.729 113.674 114.554 -0.252 0.000 2.684 170 T HA -0.170 4.184 4.350 0.005 0.000 0.267 170 T C 1.753 176.402 174.700 -0.085 0.000 1.036 170 T CA 1.815 63.803 62.100 -0.187 0.000 1.148 170 T CB -0.494 68.225 68.868 -0.249 0.000 0.863 170 T HN 0.531 nan 8.240 nan 0.000 0.436 171 Y N 1.808 122.046 120.300 -0.103 0.000 2.165 171 Y HA -0.050 4.503 4.550 0.005 0.000 0.286 171 Y C 2.478 178.305 175.900 -0.121 0.000 1.155 171 Y CA 0.221 58.261 58.100 -0.100 0.000 1.164 171 Y CB -0.642 37.758 38.460 -0.101 0.000 0.978 171 Y HN 0.051 nan 8.280 nan 0.000 0.513 172 K N 0.375 120.762 120.400 -0.021 0.000 2.032 172 K HA -0.147 4.176 4.320 0.005 0.000 0.209 172 K C 2.206 178.763 176.600 -0.071 0.000 1.048 172 K CA 1.363 57.603 56.287 -0.077 0.000 0.927 172 K CB -0.887 31.515 32.500 -0.164 0.000 0.712 172 K HN 0.371 nan 8.250 nan 0.000 0.441 173 I N 1.131 121.664 120.570 -0.061 0.000 2.226 173 I HA -0.263 3.910 4.170 0.005 0.000 0.245 173 I C 2.150 178.234 176.117 -0.055 0.000 1.100 173 I CA 1.307 62.574 61.300 -0.056 0.000 1.374 173 I CB -0.237 37.745 38.000 -0.030 0.000 1.057 173 I HN 0.231 nan 8.210 nan 0.000 0.413 174 E N 0.570 120.761 120.200 -0.016 0.000 2.153 174 E HA -0.231 4.122 4.350 0.005 0.000 0.194 174 E C 1.617 178.196 176.600 -0.034 0.000 0.988 174 E CA 1.145 57.542 56.400 -0.004 0.000 0.811 174 E CB -0.079 29.648 29.700 0.046 0.000 0.746 174 E HN 0.448 nan 8.360 nan 0.000 0.466 175 D N 0.108 120.478 120.400 -0.050 0.000 2.218 175 D HA -0.109 4.534 4.640 0.005 0.000 0.204 175 D C 1.957 178.181 176.300 -0.126 0.000 0.976 175 D CA 0.643 54.598 54.000 -0.074 0.000 0.853 175 D CB 0.092 40.850 40.800 -0.071 0.000 0.939 175 D HN 0.044 nan 8.370 nan 0.000 0.481 176 V N 0.959 120.754 119.914 -0.198 0.000 2.323 176 V HA -0.168 3.955 4.120 0.005 0.000 0.244 176 V C 2.644 178.643 176.094 -0.158 0.000 1.041 176 V CA 0.916 63.021 62.300 -0.325 0.000 1.025 176 V CB -0.375 31.121 31.823 -0.544 0.000 0.656 176 V HN 0.176 nan 8.190 nan 0.000 0.451 177 L N -0.304 120.865 121.223 -0.091 0.000 2.079 177 L HA -0.182 4.162 4.340 0.005 0.000 0.210 177 L C 2.461 179.319 176.870 -0.021 0.000 1.081 177 L CA 1.332 56.153 54.840 -0.032 0.000 0.752 177 L CB -0.550 41.502 42.059 -0.012 0.000 0.896 177 L HN 0.310 nan 8.230 nan 0.000 0.433 178 E N 0.095 120.276 120.200 -0.031 0.000 2.427 178 E HA 0.006 4.359 4.350 0.005 0.000 0.196 178 E C 1.464 178.054 176.600 -0.017 0.000 1.028 178 E CA 0.685 57.073 56.400 -0.020 0.000 0.864 178 E CB -0.108 29.578 29.700 -0.024 0.000 0.813 178 E HN 0.445 nan 8.360 nan 0.000 0.514 179 G N 0.555 109.339 108.800 -0.026 0.000 2.136 179 G HA2 -0.383 3.580 3.960 0.005 0.000 0.242 179 G HA3 -0.383 3.580 3.960 0.005 0.000 0.242 179 G C 0.957 175.852 174.900 -0.008 0.000 0.989 179 G CA 0.712 45.809 45.100 -0.005 0.000 0.682 179 G HN 0.339 nan 8.290 nan 0.000 0.522 180 K N -0.686 119.694 120.400 -0.033 0.000 2.076 180 K HA 0.251 4.575 4.320 0.005 0.000 0.204 180 K C 1.186 177.774 176.600 -0.020 0.000 1.051 180 K CA 0.754 57.026 56.287 -0.026 0.000 0.949 180 K CB 0.277 32.755 32.500 -0.037 0.000 0.726 180 K HN 0.505 nan 8.250 nan 0.000 0.443 181 I N 2.492 123.026 120.570 -0.060 0.000 2.331 181 I HA 0.114 4.287 4.170 0.005 0.000 0.292 181 I C -0.251 175.896 176.117 0.051 0.000 0.998 181 I CA -0.741 60.536 61.300 -0.039 0.000 1.267 181 I CB 1.117 39.035 38.000 -0.137 0.000 1.386 181 I HN -0.083 nan 8.210 nan 0.000 0.476 182 K N 5.401 125.919 120.400 0.197 0.000 2.203 182 K HA 0.304 4.628 4.320 0.005 0.000 0.251 182 K C -0.741 176.166 176.600 0.511 0.000 0.944 182 K CA -1.030 55.483 56.287 0.377 0.000 0.829 182 K CB 1.490 34.148 32.500 0.263 0.000 1.125 182 K HN 0.358 nan 8.250 nan 0.000 0.430 183 Y N 2.029 122.599 120.300 0.450 0.000 2.721 183 Y HA -0.034 4.518 4.550 0.004 0.000 0.329 183 Y C -0.466 175.523 175.900 0.147 0.000 1.211 183 Y CA 0.929 59.077 58.100 0.080 0.000 1.512 183 Y CB 0.410 38.642 38.460 -0.380 0.000 1.249 183 Y HN 0.365 nan 8.280 nan 0.000 0.549 184 K N 4.614 124.643 120.400 -0.618 0.000 2.553 184 K HA 0.266 4.589 4.320 0.005 0.000 0.250 184 K C -0.581 175.638 176.600 -0.635 0.000 0.953 184 K CA -0.847 55.165 56.287 -0.458 0.000 0.800 184 K CB 1.626 34.046 32.500 -0.133 0.000 1.243 184 K HN 0.706 nan 8.250 nan 0.000 0.435 185 T N -0.989 113.254 114.554 -0.518 0.000 2.828 185 T HA 0.295 4.648 4.350 0.005 0.000 0.290 185 T C 0.624 175.239 174.700 -0.143 0.000 1.019 185 T CA -0.448 61.453 62.100 -0.332 0.000 1.031 185 T CB 0.964 69.697 68.868 -0.225 0.000 1.001 185 T HN 0.604 nan 8.240 nan 0.000 0.531 186 T N -1.644 112.881 114.554 -0.048 0.000 2.948 186 T HA 0.359 4.713 4.350 0.005 0.000 0.285 186 T C 0.728 175.461 174.700 0.056 0.000 1.019 186 T CA -0.573 61.543 62.100 0.026 0.000 1.013 186 T CB 1.497 70.420 68.868 0.091 0.000 1.117 186 T HN 0.605 nan 8.240 nan 0.000 0.533 187 D N -0.792 119.653 120.400 0.075 0.000 2.149 187 D HA -0.172 4.471 4.640 0.005 0.000 0.198 187 D C 1.526 177.895 176.300 0.114 0.000 0.990 187 D CA 1.329 55.375 54.000 0.076 0.000 0.839 187 D CB -0.376 40.470 40.800 0.076 0.000 0.948 187 D HN 0.662 nan 8.370 nan 0.000 0.460 188 Y N 0.946 121.274 120.300 0.046 0.000 2.165 188 Y HA -0.206 4.343 4.550 -0.001 0.000 0.286 188 Y C 2.130 178.086 175.900 0.093 0.000 1.155 188 Y CA 1.888 60.034 58.100 0.077 0.000 1.164 188 Y CB -0.273 38.238 38.460 0.085 0.000 0.978 188 Y HN 0.064 nan 8.280 nan 0.000 0.513 189 Q N -0.462 119.375 119.800 0.061 0.000 2.123 189 Q HA -0.143 4.200 4.340 0.005 0.000 0.199 189 Q C 2.089 178.047 176.000 -0.070 0.000 0.966 189 Q CA 1.231 57.016 55.803 -0.030 0.000 0.845 189 Q CB -0.007 28.762 28.738 0.052 0.000 0.907 189 Q HN 0.447 nan 8.270 nan 0.000 0.439 190 E N 0.787 120.965 120.200 -0.036 0.000 2.106 190 E HA -0.142 4.211 4.350 0.005 0.000 0.192 190 E C 1.917 178.546 176.600 0.050 0.000 0.984 190 E CA 0.976 57.378 56.400 0.003 0.000 0.806 190 E CB -0.032 29.673 29.700 0.009 0.000 0.750 190 E HN 0.298 nan 8.360 nan 0.000 0.458 191 R N 0.436 120.936 120.500 0.001 0.000 2.075 191 R HA -0.021 4.322 4.340 0.005 0.000 0.232 191 R C 2.369 178.654 176.300 -0.026 0.000 1.126 191 R CA 1.160 57.255 56.100 -0.008 0.000 0.963 191 R CB -0.321 29.971 30.300 -0.012 0.000 0.858 191 R HN 0.097 nan 8.270 nan 0.000 0.435 192 A N 0.600 123.367 122.820 -0.088 0.000 1.902 192 A HA -0.236 4.087 4.320 0.005 0.000 0.217 192 A C 1.984 179.632 177.584 0.105 0.000 1.181 192 A CA 1.339 53.342 52.037 -0.057 0.000 0.623 192 A CB -0.728 18.104 19.000 -0.280 0.000 0.818 192 A HN 0.473 nan 8.150 nan 0.000 0.443 193 Y N 0.488 120.798 120.300 0.018 0.000 2.089 193 Y HA -0.242 4.312 4.550 0.007 0.000 0.282 193 Y C 2.507 178.455 175.900 0.079 0.000 1.139 193 Y CA 2.295 60.410 58.100 0.024 0.000 1.123 193 Y CB -0.412 37.824 38.460 -0.373 0.000 0.980 193 Y HN 0.312 nan 8.280 nan 0.000 0.493 194 Q N -0.326 119.373 119.800 -0.168 0.000 2.135 194 Q HA -0.150 4.194 4.340 0.005 0.000 0.204 194 Q C 2.227 178.128 176.000 -0.166 0.000 0.981 194 Q CA 2.105 57.773 55.803 -0.225 0.000 0.856 194 Q CB -0.867 27.837 28.738 -0.056 0.000 0.902 194 Q HN 0.530 nan 8.270 nan 0.000 0.425 195 T N 1.693 116.189 114.554 -0.097 0.000 2.737 195 T HA -0.035 4.318 4.350 0.005 0.000 0.265 195 T C 2.100 176.706 174.700 -0.157 0.000 1.038 195 T CA 0.672 62.715 62.100 -0.094 0.000 1.144 195 T CB -0.192 68.650 68.868 -0.044 0.000 0.866 195 T HN 0.149 nan 8.240 nan 0.000 0.434 196 L N 0.820 121.953 121.223 -0.150 0.000 2.046 196 L HA -0.105 4.238 4.340 0.005 0.000 0.208 196 L C 2.714 179.265 176.870 -0.532 0.000 1.077 196 L CA 1.368 56.028 54.840 -0.301 0.000 0.747 196 L CB -0.466 41.505 42.059 -0.148 0.000 0.896 196 L HN 0.242 nan 8.230 nan 0.000 0.432 197 K N 0.789 120.931 120.400 -0.430 0.000 2.020 197 K HA -0.225 4.098 4.320 0.005 0.000 0.212 197 K C 2.145 178.610 176.600 -0.224 0.000 1.050 197 K CA 1.599 57.658 56.287 -0.381 0.000 0.929 197 K CB -0.213 32.174 32.500 -0.188 0.000 0.714 197 K HN 0.214 nan 8.250 nan 0.000 0.443 198 L N 0.827 121.933 121.223 -0.194 0.000 2.081 198 L HA -0.226 4.118 4.340 0.005 0.000 0.212 198 L C 2.445 179.189 176.870 -0.210 0.000 1.080 198 L CA 1.225 55.975 54.840 -0.151 0.000 0.754 198 L CB -0.385 41.602 42.059 -0.121 0.000 0.893 198 L HN 0.290 nan 8.230 nan 0.000 0.433 199 I N -0.483 119.895 120.570 -0.320 0.000 2.193 199 I HA -0.266 3.907 4.170 0.005 0.000 0.240 199 I C 2.129 177.813 176.117 -0.722 0.000 1.084 199 I CA 1.187 62.232 61.300 -0.424 0.000 1.365 199 I CB -0.199 37.517 38.000 -0.474 0.000 1.064 199 I HN 0.176 nan 8.210 nan 0.000 0.410 200 L N 0.955 121.650 121.223 -0.879 0.000 2.633 200 L HA -0.117 4.226 4.340 0.005 0.000 0.235 200 L C 2.798 179.468 176.870 -0.333 0.000 1.163 200 L CA 0.826 55.085 54.840 -0.969 0.000 0.859 200 L CB -1.016 40.428 42.059 -1.024 0.000 0.973 200 L HN 0.359 nan 8.230 nan 0.000 0.451 201 E N 0.312 120.378 120.200 -0.223 0.000 2.170 201 E HA -0.110 4.243 4.350 0.005 0.000 0.191 201 E C 1.623 178.143 176.600 -0.134 0.000 0.981 201 E CA 0.901 57.194 56.400 -0.179 0.000 0.830 201 E CB -0.319 29.297 29.700 -0.139 0.000 0.775 201 E HN 0.517 nan 8.360 nan 0.000 0.470 202 N N -0.445 118.212 118.700 -0.071 0.000 2.280 202 N HA 0.053 4.796 4.740 0.005 0.000 0.192 202 N C -0.523 175.073 175.510 0.143 0.000 1.109 202 N CA -0.091 52.971 53.050 0.020 0.000 0.855 202 N CB 0.171 38.672 38.487 0.024 0.000 0.974 202 N HN 0.315 nan 8.380 nan 0.000 0.482 203 Y N 1.861 122.078 120.300 -0.139 0.000 2.379 203 Y HA 0.031 4.582 4.550 0.000 0.000 0.337 203 Y C 1.063 176.935 175.900 -0.046 0.000 1.238 203 Y CA -1.334 56.683 58.100 -0.138 0.000 1.405 203 Y CB 0.042 38.315 38.460 -0.311 0.000 1.310 203 Y HN -0.012 nan 8.280 nan 0.000 0.569 204 D N -0.300 120.167 120.400 0.111 0.000 2.449 204 D HA -0.005 4.638 4.640 0.005 0.000 0.236 204 D C 0.770 177.158 176.300 0.146 0.000 1.149 204 D CA 0.517 54.578 54.000 0.101 0.000 0.878 204 D CB 0.885 41.735 40.800 0.084 0.000 1.198 204 D HN 0.498 nan 8.370 nan 0.000 0.446 205 S N 1.681 117.439 115.700 0.097 0.000 2.469 205 S HA -0.112 4.361 4.470 0.005 0.000 0.238 205 S C 1.059 175.737 174.600 0.129 0.000 0.998 205 S CA 0.633 58.891 58.200 0.097 0.000 0.957 205 S CB -0.082 63.152 63.200 0.056 0.000 0.764 205 S HN 0.522 nan 8.310 nan 0.000 0.514 206 E N 0.423 120.704 120.200 0.135 0.000 2.474 206 E HA 0.067 4.420 4.350 0.005 0.000 0.195 206 E C 0.250 176.960 176.600 0.185 0.000 1.039 206 E CA 0.011 56.492 56.400 0.135 0.000 0.881 206 E CB -0.210 29.545 29.700 0.092 0.000 0.970 206 E HN 0.511 nan 8.360 nan 0.000 0.486 207 H N 0.660 119.816 119.070 0.144 0.000 2.975 207 H HA -0.045 4.515 4.556 0.007 0.000 0.303 207 H C 0.874 176.356 175.328 0.257 0.000 1.023 207 H CA -0.000 56.167 56.048 0.199 0.000 1.473 207 H CB 0.146 30.040 29.762 0.220 0.000 1.498 207 H HN 0.046 nan 8.280 nan 0.000 0.549 208 F N 4.981 124.958 119.950 0.044 0.000 2.087 208 F HA -0.272 4.257 4.527 0.003 0.000 0.299 208 F C 1.938 177.961 175.800 0.371 0.000 1.100 208 F CA 2.102 60.207 58.000 0.175 0.000 1.226 208 F CB 0.181 39.224 39.000 0.071 0.000 0.983 208 F HN 0.661 nan 8.300 nan 0.000 0.479 209 E N 0.322 120.810 120.200 0.479 0.000 2.110 209 E HA -0.196 4.157 4.350 0.005 0.000 0.193 209 E C 1.219 177.944 176.600 0.208 0.000 0.988 209 E CA 0.794 57.380 56.400 0.311 0.000 0.804 209 E CB -0.208 29.756 29.700 0.441 0.000 0.745 209 E HN 0.378 nan 8.360 nan 0.000 0.458 213 W N 2.679 124.022 121.300 0.071 0.000 2.363 213 W HA 0.006 4.670 4.660 0.007 0.000 0.296 213 W C 2.116 178.630 176.519 -0.010 0.000 1.212 213 W CA 2.320 59.596 57.345 -0.116 0.000 1.260 213 W CB -0.343 28.806 29.460 -0.519 0.000 1.131 213 W HN 0.272 nan 8.180 nan 0.000 0.530 214 E N -0.071 120.373 120.200 0.407 0.000 2.031 214 E HA -0.223 4.131 4.350 0.005 0.000 0.193 214 E C 1.981 178.670 176.600 0.148 0.000 0.994 214 E CA 1.336 57.946 56.400 0.350 0.000 0.800 214 E CB -0.303 29.564 29.700 0.278 0.000 0.752 214 E HN -0.005 nan 8.360 nan 0.000 0.447 215 K N 0.857 121.285 120.400 0.046 0.000 2.097 215 K HA -0.084 4.239 4.320 0.005 0.000 0.206 215 K C 1.717 178.268 176.600 -0.082 0.000 1.049 215 K CA 1.027 57.291 56.287 -0.039 0.000 0.933 215 K CB 0.184 32.621 32.500 -0.106 0.000 0.717 215 K HN -0.131 nan 8.250 nan 0.000 0.442 216 K N 0.049 120.361 120.400 -0.146 0.000 2.444 216 K HA 0.126 4.449 4.320 0.005 0.000 0.193 216 K C -0.161 176.537 176.600 0.165 0.000 1.024 216 K CA 0.130 56.375 56.287 -0.070 0.000 1.077 216 K CB 0.317 32.697 32.500 -0.200 0.000 0.833 216 K HN 0.128 nan 8.250 nan 0.000 0.517 217 R N 0.069 120.643 120.500 0.123 0.000 3.651 217 R HA -0.164 4.179 4.340 0.005 0.000 0.292 217 R C 0.798 177.218 176.300 0.201 0.000 1.161 217 R CA 0.125 56.343 56.100 0.197 0.000 0.787 217 R CB -2.162 28.245 30.300 0.177 0.000 1.249 217 R HN 0.150 nan 8.270 nan 0.000 0.476 218 L N -0.860 120.275 121.223 -0.147 0.000 2.376 218 L HA -0.058 4.285 4.340 0.005 0.000 0.219 218 L C 1.693 178.399 176.870 -0.274 0.000 1.133 218 L CA 0.938 55.338 54.840 -0.732 0.000 0.816 218 L CB -0.117 40.950 42.059 -1.653 0.000 0.933 218 L HN 0.172 nan 8.230 nan 0.000 0.449 219 F N 0.055 120.084 119.950 0.131 0.000 2.270 219 F HA -0.040 4.489 4.527 0.003 0.000 0.295 219 F C 1.451 177.331 175.800 0.133 0.000 1.087 219 F CA 0.376 58.485 58.000 0.181 0.000 1.365 219 F CB -0.075 39.024 39.000 0.165 0.000 1.056 219 F HN -0.077 nan 8.300 nan 0.000 0.506 220 E N 0.727 121.114 120.200 0.311 0.000 2.515 220 E HA 0.450 4.803 4.350 0.005 0.000 0.315 220 E C -0.468 176.252 176.600 0.200 0.000 1.523 220 E CA -0.078 56.450 56.400 0.214 0.000 1.704 220 E CB -0.199 29.599 29.700 0.164 0.000 1.395 220 E HN 0.203 nan 8.360 nan 0.000 0.490 221 A N 0.601 123.555 122.820 0.223 0.000 2.574 221 A HA 0.408 4.731 4.320 0.005 0.000 0.297 221 A C -0.015 177.703 177.584 0.222 0.000 1.062 221 A CA -0.814 51.352 52.037 0.214 0.000 0.686 221 A CB 1.149 20.300 19.000 0.252 0.000 1.285 221 A HN 0.341 nan 8.150 nan 0.000 0.403 222 N N -0.208 118.589 118.700 0.161 0.000 2.415 222 N HA 0.075 4.818 4.740 0.005 0.000 0.176 222 N C 0.416 176.037 175.510 0.184 0.000 1.042 222 N CA 0.969 54.109 53.050 0.150 0.000 0.902 222 N CB 0.204 38.746 38.487 0.092 0.000 0.986 222 N HN 0.802 nan 8.380 nan 0.000 0.447 223 S N -1.094 114.673 115.700 0.112 0.000 2.615 223 S HA 0.225 4.698 4.470 0.005 0.000 0.269 223 S C 0.219 174.522 174.600 -0.495 0.000 1.161 223 S CA -0.848 57.330 58.200 -0.037 0.000 0.817 223 S CB 1.409 64.598 63.200 -0.019 0.000 1.131 223 S HN -0.036 nan 8.310 nan 0.000 0.467 224 L N 1.288 121.994 121.223 -0.862 0.000 2.056 224 L HA 0.194 4.537 4.340 0.005 0.000 0.207 224 L C 2.471 179.190 176.870 -0.251 0.000 1.078 224 L CA 2.370 56.626 54.840 -0.975 0.000 0.749 224 L CB -0.791 40.695 42.059 -0.955 0.000 0.901 224 L HN 1.010 nan 8.230 nan 0.000 0.433 225 E N -0.756 119.371 120.200 -0.120 0.000 2.106 225 E HA -0.274 4.079 4.350 0.005 0.000 0.192 225 E C 2.089 178.802 176.600 0.189 0.000 0.984 225 E CA 1.201 57.654 56.400 0.089 0.000 0.806 225 E CB -0.096 29.644 29.700 0.068 0.000 0.750 225 E HN 0.657 nan 8.360 nan 0.000 0.458 226 E N -0.218 120.036 120.200 0.090 0.000 2.051 226 E HA -0.218 4.135 4.350 0.005 0.000 0.192 226 E C 1.740 178.388 176.600 0.079 0.000 0.991 226 E CA 1.325 57.784 56.400 0.098 0.000 0.799 226 E CB -0.334 29.401 29.700 0.058 0.000 0.748 226 E HN 0.412 nan 8.360 nan 0.000 0.449 227 W N 0.629 121.842 121.300 -0.145 0.000 2.302 227 W HA -0.336 4.331 4.660 0.012 0.000 0.320 227 W C 2.067 178.493 176.519 -0.156 0.000 1.241 227 W CA 2.387 59.621 57.345 -0.185 0.000 1.264 227 W CB -0.928 28.326 29.460 -0.343 0.000 1.154 227 W HN 0.246 nan 8.180 nan 0.000 0.483 228 Y N -0.298 119.794 120.300 -0.347 0.000 2.070 228 Y HA -0.335 4.218 4.550 0.006 0.000 0.280 228 Y C 2.306 177.856 175.900 -0.585 0.000 1.148 228 Y CA 2.670 60.373 58.100 -0.662 0.000 1.125 228 Y CB -1.403 36.813 38.460 -0.406 0.000 0.975 228 Y HN 0.030 nan 8.280 nan 0.000 0.492 229 Y N -1.168 118.999 120.300 -0.222 0.000 2.497 229 Y HA -0.117 4.436 4.550 0.005 0.000 0.292 229 Y C 2.228 177.956 175.900 -0.287 0.000 1.137 229 Y CA 1.056 59.007 58.100 -0.247 0.000 1.285 229 Y CB -0.407 38.040 38.460 -0.022 0.000 0.991 229 Y HN 0.038 nan 8.280 nan 0.000 0.556 230 V N -1.170 118.633 119.914 -0.184 0.000 2.391 230 V HA -0.057 4.066 4.120 0.005 0.000 0.237 230 V C 0.964 176.873 176.094 -0.308 0.000 1.046 230 V CA 0.738 62.929 62.300 -0.182 0.000 1.053 230 V CB -0.190 31.565 31.823 -0.112 0.000 0.704 230 V HN 0.042 nan 8.190 nan 0.000 0.475 231 E N 0.000 119.907 120.200 -0.489 0.000 2.725 231 E HA 0.000 4.353 4.350 0.005 0.000 0.291 231 E CA 0.000 56.079 56.400 -0.535 0.000 0.976 231 E CB 0.000 29.298 29.700 -0.670 0.000 0.812 231 E HN 0.000 nan 8.360 nan 0.000 0.440