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 2abw_1_A DATA FIRST_RESID 2 DATA SEQUENCE SEITIGVLSL QGDFEPHINH FIKLQIPSLN IIQVRNVHDL GLCDGLVIPG DATA SEQUENCE GESTTVRRCC AYENDTLYNA LVHFIHVLKK PIWGTCAGCI LLSKNVENIK DATA SEQUENCE LYSNFGNKFS FGGLDITICR NFXXXXNDSF ICSLNIISDS SAFKKDLTAA DATA SEQUENCE CIRAPYIREI LSDEVKVLAT FSHESYGPNI IAAVEQNNCL GTVFHPELLP DATA SEQUENCE HTAFQQYFYE KVKNYKYSLE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.646 174.600 0.076 0.000 1.055 2 S CA 0.000 58.254 58.200 0.091 0.000 1.107 2 S CB 0.000 63.284 63.200 0.141 0.000 0.593 3 E N 0.664 120.901 120.200 0.063 0.000 2.176 3 E HA 0.547 4.898 4.350 0.001 0.000 0.267 3 E C -1.050 175.585 176.600 0.057 0.000 0.893 3 E CA -0.392 56.044 56.400 0.060 0.000 0.761 3 E CB 1.859 31.585 29.700 0.043 0.000 1.133 3 E HN 0.607 nan 8.360 nan 0.000 0.409 4 I N 1.842 122.457 120.570 0.076 0.000 2.404 4 I HA 0.242 4.413 4.170 0.001 0.000 0.293 4 I C -0.084 176.071 176.117 0.063 0.000 0.992 4 I CA -0.459 60.873 61.300 0.053 0.000 1.149 4 I CB 1.894 39.917 38.000 0.038 0.000 1.315 4 I HN 0.180 nan 8.210 nan 0.000 0.446 5 T N 7.073 121.646 114.554 0.031 0.000 2.770 5 T HA 0.576 4.926 4.350 0.001 0.000 0.283 5 T C -0.173 174.528 174.700 0.002 0.000 0.988 5 T CA -0.301 61.811 62.100 0.020 0.000 0.957 5 T CB 0.880 69.754 68.868 0.009 0.000 0.930 5 T HN 0.263 nan 8.240 nan 0.000 0.443 6 I N 2.550 123.108 120.570 -0.020 0.000 2.377 6 I HA 0.549 4.719 4.170 0.001 0.000 0.293 6 I C 0.893 176.954 176.117 -0.093 0.000 0.987 6 I CA -0.738 60.528 61.300 -0.057 0.000 1.185 6 I CB 1.666 39.580 38.000 -0.144 0.000 1.341 6 I HN 0.665 nan 8.210 nan 0.000 0.455 7 G N 5.007 113.760 108.800 -0.079 0.000 2.410 7 G HA2 0.607 4.567 3.960 0.001 0.000 0.330 7 G HA3 0.607 4.567 3.960 0.001 0.000 0.330 7 G C -0.984 173.825 174.900 -0.151 0.000 1.142 7 G CA -0.357 44.671 45.100 -0.120 0.000 0.902 7 G HN 0.340 nan 8.290 nan 0.000 0.491 8 V N 2.326 122.147 119.914 -0.156 0.000 2.407 8 V HA 0.218 4.339 4.120 0.001 0.000 0.291 8 V C -0.030 175.928 176.094 -0.226 0.000 1.018 8 V CA -0.770 61.432 62.300 -0.164 0.000 0.842 8 V CB 1.409 33.199 31.823 -0.055 0.000 0.996 8 V HN 0.704 nan 8.190 nan 0.000 0.426 9 L N 5.007 126.081 121.223 -0.248 0.000 2.597 9 L HA 0.160 4.500 4.340 0.001 0.000 0.271 9 L C 0.787 177.502 176.870 -0.258 0.000 1.157 9 L CA 1.233 55.920 54.840 -0.255 0.000 0.928 9 L CB 0.702 42.616 42.059 -0.242 0.000 1.216 9 L HN 0.702 nan 8.230 nan 0.000 0.481 10 S N 5.955 121.435 115.700 -0.366 0.000 2.384 10 S HA 0.321 4.791 4.470 0.001 0.000 0.227 10 S C 0.934 175.343 174.600 -0.317 0.000 1.257 10 S CA -0.457 57.376 58.200 -0.612 0.000 1.249 10 S CB 0.059 62.439 63.200 -1.368 0.000 1.018 10 S HN 0.642 nan 8.310 nan 0.000 0.478 11 L N 0.993 122.142 121.223 -0.123 0.000 2.500 11 L HA 0.097 4.437 4.340 0.001 0.000 0.219 11 L C 2.577 179.484 176.870 0.061 0.000 1.057 11 L CA 0.237 55.072 54.840 -0.009 0.000 0.854 11 L CB -0.078 41.990 42.059 0.015 0.000 1.078 11 L HN 0.340 nan 8.230 nan 0.000 0.480 12 Q N 1.247 121.079 119.800 0.054 0.000 2.451 12 Q HA 0.171 4.512 4.340 0.001 0.000 0.206 12 Q C 0.781 176.861 176.000 0.134 0.000 0.947 12 Q CA 0.979 56.828 55.803 0.077 0.000 0.937 12 Q CB 0.071 28.831 28.738 0.036 0.000 1.025 12 Q HN 0.283 nan 8.270 nan 0.000 0.511 13 G N 1.358 110.306 108.800 0.246 0.000 2.796 13 G HA2 -0.223 3.738 3.960 0.001 0.000 0.571 13 G HA3 -0.223 3.738 3.960 0.001 0.000 0.571 13 G C -0.561 174.473 174.900 0.223 0.000 1.370 13 G CA -0.333 44.949 45.100 0.304 0.000 0.856 13 G HN 0.260 nan 8.290 nan 0.000 0.538 14 D N -1.811 118.601 120.400 0.021 0.000 2.837 14 D HA -0.218 4.423 4.640 0.001 0.000 0.230 14 D C 1.060 177.370 176.300 0.018 0.000 1.152 14 D CA 2.148 56.123 54.000 -0.041 0.000 0.736 14 D CB -1.411 39.408 40.800 0.031 0.000 1.084 14 D HN 1.091 nan 8.370 nan 0.000 0.429 15 F N -1.229 118.765 119.950 0.073 0.000 2.714 15 F HA 0.300 4.828 4.527 0.001 0.000 0.294 15 F C 1.867 177.748 175.800 0.135 0.000 1.120 15 F CA -0.269 57.790 58.000 0.097 0.000 1.398 15 F CB -0.187 38.823 39.000 0.017 0.000 1.120 15 F HN -0.160 nan 8.300 nan 0.000 0.589 16 E N 1.983 121.879 120.200 -0.505 0.000 2.085 16 E HA -0.151 4.200 4.350 0.001 0.000 0.194 16 E C -0.452 176.156 176.600 0.014 0.000 0.994 16 E CA 1.678 57.956 56.400 -0.204 0.000 0.801 16 E CB -1.668 27.850 29.700 -0.302 0.000 0.743 16 E HN 0.386 nan 8.360 nan 0.000 0.453 17 P HA -0.136 nan 4.420 nan 0.000 0.218 17 P C 1.203 178.506 177.300 0.005 0.000 1.149 17 P CA 1.179 64.269 63.100 -0.018 0.000 0.817 17 P CB -0.112 31.522 31.700 -0.111 0.000 0.785 18 H N -0.897 118.228 119.070 0.092 0.000 2.357 18 H HA -0.001 4.555 4.556 0.001 0.000 0.301 18 H C 2.110 177.634 175.328 0.327 0.000 1.082 18 H CA 1.083 57.222 56.048 0.152 0.000 1.342 18 H CB -0.533 29.284 29.762 0.092 0.000 1.389 18 H HN 0.152 nan 8.280 nan 0.000 0.511 19 I N 1.015 121.825 120.570 0.400 0.000 2.163 19 I HA -0.301 3.870 4.170 0.001 0.000 0.243 19 I C 2.482 178.789 176.117 0.317 0.000 1.085 19 I CA 1.502 63.013 61.300 0.352 0.000 1.347 19 I CB -0.307 37.862 38.000 0.281 0.000 1.044 19 I HN 0.210 nan 8.210 nan 0.000 0.408 20 N N 0.520 119.357 118.700 0.228 0.000 2.094 20 N HA -0.280 4.461 4.740 0.001 0.000 0.191 20 N C 1.947 177.562 175.510 0.175 0.000 1.023 20 N CA 1.729 54.877 53.050 0.163 0.000 0.857 20 N CB -0.184 38.370 38.487 0.111 0.000 1.013 20 N HN 0.302 nan 8.380 nan 0.000 0.426 21 H N -1.718 117.411 119.070 0.099 0.000 2.457 21 H HA 0.050 4.607 4.556 0.001 0.000 0.294 21 H C 1.165 176.503 175.328 0.016 0.000 1.064 21 H CA 1.559 57.623 56.048 0.027 0.000 1.330 21 H CB -0.100 29.637 29.762 -0.042 0.000 1.395 21 H HN 0.274 nan 8.280 nan 0.000 0.541 22 F N -0.635 119.459 119.950 0.240 0.000 2.234 22 F HA -0.118 4.410 4.527 0.001 0.000 0.296 22 F C 2.035 177.888 175.800 0.089 0.000 1.089 22 F CA 0.305 58.419 58.000 0.190 0.000 1.343 22 F CB -0.044 39.093 39.000 0.227 0.000 1.040 22 F HN 0.162 nan 8.300 nan 0.000 0.498 23 I N 0.486 121.208 120.570 0.254 0.000 2.335 23 I HA -0.282 3.889 4.170 0.001 0.000 0.251 23 I C 2.006 178.154 176.117 0.051 0.000 1.129 23 I CA 1.502 62.879 61.300 0.129 0.000 1.402 23 I CB -1.200 36.866 38.000 0.110 0.000 1.069 23 I HN 0.184 nan 8.210 nan 0.000 0.424 24 K N 0.416 120.820 120.400 0.006 0.000 2.283 24 K HA -0.078 4.243 4.320 0.001 0.000 0.202 24 K C 2.059 178.624 176.600 -0.059 0.000 1.048 24 K CA 0.697 56.945 56.287 -0.066 0.000 0.948 24 K CB -0.116 32.272 32.500 -0.186 0.000 0.742 24 K HN 0.314 nan 8.250 nan 0.000 0.458 25 L N 0.749 121.950 121.223 -0.038 0.000 2.187 25 L HA -0.186 4.155 4.340 0.001 0.000 0.213 25 L C 0.460 177.291 176.870 -0.065 0.000 1.100 25 L CA 0.701 55.507 54.840 -0.057 0.000 0.765 25 L CB -0.383 41.636 42.059 -0.068 0.000 0.904 25 L HN 0.290 nan 8.230 nan 0.000 0.437 26 Q N -0.310 119.466 119.800 -0.041 0.000 2.475 26 Q HA -0.195 4.145 4.340 0.001 0.000 0.280 26 Q C -0.241 175.723 176.000 -0.060 0.000 1.234 26 Q CA 0.955 56.736 55.803 -0.037 0.000 0.873 26 Q CB -2.250 26.469 28.738 -0.032 0.000 1.256 26 Q HN 0.509 nan 8.270 nan 0.000 0.475 27 I N 1.192 121.704 120.570 -0.097 0.000 2.396 27 I HA 0.029 4.199 4.170 0.001 0.000 0.289 27 I C -0.942 175.140 176.117 -0.059 0.000 1.056 27 I CA -1.815 59.404 61.300 -0.136 0.000 1.365 27 I CB 0.809 38.606 38.000 -0.338 0.000 1.407 27 I HN -0.107 nan 8.210 nan 0.000 0.509 28 P HA -0.119 nan 4.420 nan 0.000 0.218 28 P C 1.308 178.624 177.300 0.026 0.000 1.148 28 P CA 1.094 64.196 63.100 0.003 0.000 0.822 28 P CB 0.259 31.964 31.700 0.008 0.000 0.784 29 S N -1.119 114.606 115.700 0.042 0.000 2.561 29 S HA 0.027 4.498 4.470 0.001 0.000 0.225 29 S C 0.685 175.352 174.600 0.112 0.000 0.977 29 S CA -0.020 58.233 58.200 0.089 0.000 0.926 29 S CB -0.531 62.754 63.200 0.141 0.000 0.769 29 S HN 0.010 nan 8.310 nan 0.000 0.533 30 L N 3.136 124.411 121.223 0.087 0.000 2.275 30 L HA 0.463 4.804 4.340 0.001 0.000 0.288 30 L C -0.849 176.071 176.870 0.082 0.000 1.046 30 L CA -0.225 54.688 54.840 0.122 0.000 0.805 30 L CB 0.699 42.804 42.059 0.077 0.000 1.193 30 L HN -0.091 nan 8.230 nan 0.000 0.426 31 N N 6.143 124.891 118.700 0.079 0.000 2.361 31 N HA 0.521 5.262 4.740 0.001 0.000 0.302 31 N C -1.073 174.461 175.510 0.040 0.000 1.074 31 N CA -0.442 52.641 53.050 0.054 0.000 0.850 31 N CB 2.381 40.892 38.487 0.041 0.000 1.228 31 N HN 0.411 nan 8.380 nan 0.000 0.491 32 I N 2.648 123.241 120.570 0.037 0.000 2.474 32 I HA 0.496 4.667 4.170 0.001 0.000 0.294 32 I C 0.384 176.506 176.117 0.009 0.000 1.005 32 I CA -0.733 60.572 61.300 0.008 0.000 1.113 32 I CB 1.482 39.506 38.000 0.039 0.000 1.289 32 I HN 0.476 nan 8.210 nan 0.000 0.436 33 I N 1.985 122.540 120.570 -0.025 0.000 2.785 33 I HA 0.540 4.710 4.170 0.001 0.000 0.302 33 I C -0.434 175.641 176.117 -0.070 0.000 1.069 33 I CA -0.950 60.331 61.300 -0.031 0.000 1.045 33 I CB 2.068 40.043 38.000 -0.041 0.000 1.236 33 I HN 0.476 nan 8.210 nan 0.000 0.429 34 Q N 2.464 122.210 119.800 -0.090 0.000 2.373 34 Q HA 0.465 4.806 4.340 0.001 0.000 0.255 34 Q C -1.050 174.838 176.000 -0.186 0.000 0.980 34 Q CA -0.528 55.152 55.803 -0.204 0.000 0.882 34 Q CB 2.139 30.710 28.738 -0.279 0.000 1.249 34 Q HN 0.556 nan 8.270 nan 0.000 0.438 35 V N 3.190 122.965 119.914 -0.233 0.000 2.407 35 V HA 0.290 4.410 4.120 0.001 0.000 0.291 35 V C 0.186 176.164 176.094 -0.193 0.000 1.018 35 V CA -0.411 61.770 62.300 -0.197 0.000 0.842 35 V CB 1.338 33.027 31.823 -0.224 0.000 0.996 35 V HN 0.777 nan 8.190 nan 0.000 0.426 36 R N 2.779 123.201 120.500 -0.131 0.000 2.487 36 R HA 0.306 4.647 4.340 0.001 0.000 0.272 36 R C 0.036 176.318 176.300 -0.030 0.000 0.928 36 R CA -0.060 55.989 56.100 -0.085 0.000 1.077 36 R CB 0.580 30.839 30.300 -0.068 0.000 1.265 36 R HN 0.886 nan 8.270 nan 0.000 0.537 37 N N -2.392 116.286 118.700 -0.037 0.000 3.179 37 N HA -0.003 4.737 4.740 0.001 0.000 0.250 37 N C 0.498 175.998 175.510 -0.016 0.000 1.507 37 N CA -0.490 52.560 53.050 0.000 0.000 0.883 37 N CB 0.675 39.184 38.487 0.037 0.000 1.435 37 N HN -0.193 nan 8.380 nan 0.000 0.532 38 V N -3.326 116.594 119.914 0.011 0.000 2.515 38 V HA -0.169 3.952 4.120 0.001 0.000 0.250 38 V C 2.056 178.169 176.094 0.031 0.000 1.058 38 V CA 1.956 64.258 62.300 0.003 0.000 1.064 38 V CB -1.179 30.654 31.823 0.018 0.000 0.675 38 V HN 0.861 nan 8.190 nan 0.000 0.461 39 H N 1.020 120.078 119.070 -0.022 0.000 2.321 39 H HA -0.181 4.376 4.556 0.001 0.000 0.300 39 H C 2.122 177.437 175.328 -0.021 0.000 1.087 39 H CA 2.338 58.378 56.048 -0.014 0.000 1.319 39 H CB -0.066 29.688 29.762 -0.012 0.000 1.379 39 H HN 0.450 nan 8.280 nan 0.000 0.501 40 D N 0.864 121.208 120.400 -0.092 0.000 2.123 40 D HA -0.156 4.485 4.640 0.001 0.000 0.196 40 D C 2.414 178.620 176.300 -0.156 0.000 0.992 40 D CA 0.717 54.630 54.000 -0.145 0.000 0.833 40 D CB -0.472 40.275 40.800 -0.089 0.000 0.954 40 D HN 0.308 nan 8.370 nan 0.000 0.455 41 L N 1.095 122.236 121.223 -0.137 0.000 2.083 41 L HA -0.018 4.322 4.340 0.001 0.000 0.209 41 L C 2.205 179.043 176.870 -0.052 0.000 1.083 41 L CA 1.984 56.729 54.840 -0.158 0.000 0.752 41 L CB -0.898 41.039 42.059 -0.203 0.000 0.899 41 L HN 0.051 nan 8.230 nan 0.000 0.433 42 G N -0.666 108.103 108.800 -0.052 0.000 2.470 42 G HA2 -0.199 3.762 3.960 0.001 0.000 0.220 42 G HA3 -0.199 3.762 3.960 0.001 0.000 0.220 42 G C 1.452 176.332 174.900 -0.033 0.000 1.121 42 G CA 0.932 46.024 45.100 -0.014 0.000 0.766 42 G HN 0.464 nan 8.290 nan 0.000 0.553 43 L N 0.095 121.261 121.223 -0.094 0.000 2.558 43 L HA 0.208 4.548 4.340 0.001 0.000 0.225 43 L C 0.528 177.389 176.870 -0.015 0.000 1.128 43 L CA -0.585 54.209 54.840 -0.078 0.000 0.868 43 L CB 0.042 42.023 42.059 -0.130 0.000 1.006 43 L HN 0.085 nan 8.230 nan 0.000 0.454 44 C N 0.616 119.932 119.300 0.027 0.000 2.388 44 C HA 0.143 4.604 4.460 0.001 0.000 0.362 44 C C 1.510 176.572 174.990 0.119 0.000 1.266 44 C CA -0.788 58.271 59.018 0.068 0.000 2.028 44 C CB 1.030 28.817 27.740 0.078 0.000 2.440 44 C HN 0.366 nan 8.230 nan 0.000 0.547 45 D N 0.867 121.307 120.400 0.068 0.000 2.305 45 D HA 0.160 4.800 4.640 0.001 0.000 0.206 45 D C 0.909 177.176 176.300 -0.056 0.000 0.974 45 D CA 0.828 54.854 54.000 0.042 0.000 0.871 45 D CB 0.423 41.247 40.800 0.041 0.000 0.947 45 D HN 0.804 nan 8.370 nan 0.000 0.516 46 G N 0.033 108.865 108.800 0.054 0.000 2.692 46 G HA2 0.533 4.493 3.960 0.001 0.000 0.291 46 G HA3 0.533 4.493 3.960 0.001 0.000 0.291 46 G C -2.087 172.984 174.900 0.284 0.000 1.423 46 G CA -0.499 44.700 45.100 0.166 0.000 0.843 46 G HN 0.045 nan 8.290 nan 0.000 0.486 47 L N 0.324 121.762 121.223 0.358 0.000 2.422 47 L HA 0.796 5.137 4.340 0.001 0.000 0.264 47 L C -1.040 175.837 176.870 0.012 0.000 0.984 47 L CA -0.731 54.127 54.840 0.031 0.000 0.819 47 L CB 2.406 44.259 42.059 -0.343 0.000 1.330 47 L HN 0.428 nan 8.230 nan 0.000 0.410 48 V N 5.654 125.495 119.914 -0.121 0.000 2.435 48 V HA 0.501 4.622 4.120 0.001 0.000 0.290 48 V C -0.053 175.852 176.094 -0.315 0.000 1.030 48 V CA -0.382 61.769 62.300 -0.250 0.000 0.881 48 V CB 1.576 33.264 31.823 -0.225 0.000 0.983 48 V HN 0.572 nan 8.190 nan 0.000 0.445 49 I N 8.091 128.450 120.570 -0.352 0.000 2.359 49 I HA 0.380 4.551 4.170 0.001 0.000 0.284 49 I C -2.157 173.715 176.117 -0.409 0.000 1.018 49 I CA -1.526 59.584 61.300 -0.317 0.000 1.173 49 I CB 2.113 39.987 38.000 -0.211 0.000 1.326 49 I HN 0.491 nan 8.210 nan 0.000 0.462 50 P HA 0.688 nan 4.420 nan 0.000 0.336 50 P C -0.297 176.828 177.300 -0.292 0.000 1.288 50 P CA -0.452 62.315 63.100 -0.554 0.000 0.766 50 P CB 2.053 33.121 31.700 -1.054 0.000 1.461 51 G N -2.911 105.769 108.800 -0.199 0.000 2.335 51 G HA2 0.269 4.229 3.960 0.001 0.000 0.592 51 G HA3 0.269 4.229 3.960 0.001 0.000 0.592 51 G C 0.342 175.226 174.900 -0.027 0.000 1.442 51 G CA -0.184 44.874 45.100 -0.070 0.000 0.976 51 G HN 0.587 nan 8.290 nan 0.000 0.652 52 G N -0.925 107.896 108.800 0.034 0.000 2.459 52 G HA2 0.392 4.353 3.960 0.001 0.000 0.213 52 G HA3 0.392 4.353 3.960 0.001 0.000 0.213 52 G C 0.403 175.325 174.900 0.037 0.000 1.155 52 G CA 0.911 46.049 45.100 0.063 0.000 0.811 52 G HN 0.674 nan 8.290 nan 0.000 0.534 53 E N 0.457 120.674 120.200 0.028 0.000 2.216 53 E HA 0.246 4.597 4.350 0.001 0.000 0.260 53 E C 0.711 177.329 176.600 0.029 0.000 0.880 53 E CA -0.208 56.214 56.400 0.037 0.000 0.765 53 E CB 1.890 31.618 29.700 0.047 0.000 1.174 53 E HN 0.230 nan 8.360 nan 0.000 0.417 54 S N 1.614 117.344 115.700 0.049 0.000 2.383 54 S HA -0.235 4.236 4.470 0.001 0.000 0.229 54 S C 1.995 176.620 174.600 0.042 0.000 1.030 54 S CA 1.960 60.175 58.200 0.025 0.000 1.002 54 S CB -0.645 62.624 63.200 0.116 0.000 0.829 54 S HN 0.631 nan 8.310 nan 0.000 0.467 55 T N -0.530 114.138 114.554 0.190 0.000 2.821 55 T HA -0.090 4.261 4.350 0.001 0.000 0.267 55 T C 1.880 176.651 174.700 0.118 0.000 1.046 55 T CA 1.745 63.997 62.100 0.253 0.000 1.139 55 T CB -1.438 67.566 68.868 0.228 0.000 0.871 55 T HN 0.440 nan 8.240 nan 0.000 0.454 56 T N 1.909 116.505 114.554 0.069 0.000 2.708 56 T HA -0.032 4.319 4.350 0.001 0.000 0.266 56 T C 2.155 176.849 174.700 -0.011 0.000 1.037 56 T CA 1.253 63.379 62.100 0.043 0.000 1.146 56 T CB -0.635 68.258 68.868 0.043 0.000 0.865 56 T HN 0.245 nan 8.240 nan 0.000 0.435 57 V N 1.655 121.542 119.914 -0.044 0.000 2.343 57 V HA -0.161 3.960 4.120 0.001 0.000 0.247 57 V C 2.659 178.663 176.094 -0.151 0.000 1.051 57 V CA 1.679 63.930 62.300 -0.082 0.000 1.036 57 V CB -0.571 31.203 31.823 -0.081 0.000 0.654 57 V HN 0.245 nan 8.190 nan 0.000 0.451 58 R N 0.735 121.085 120.500 -0.250 0.000 2.081 58 R HA -0.153 4.187 4.340 0.001 0.000 0.235 58 R C 2.366 178.415 176.300 -0.418 0.000 1.131 58 R CA 1.902 57.732 56.100 -0.449 0.000 0.960 58 R CB -0.685 29.196 30.300 -0.699 0.000 0.856 58 R HN 0.478 nan 8.270 nan 0.000 0.436 59 R N -0.726 119.689 120.500 -0.141 0.000 2.096 59 R HA -0.115 4.225 4.340 0.001 0.000 0.235 59 R C 1.951 178.052 176.300 -0.331 0.000 1.127 59 R CA 1.821 57.916 56.100 -0.010 0.000 0.968 59 R CB -0.612 29.764 30.300 0.127 0.000 0.861 59 R HN 0.343 nan 8.270 nan 0.000 0.440 60 C N -0.356 118.741 119.300 -0.338 0.000 2.411 60 C HA -0.100 4.360 4.460 0.001 0.000 0.279 60 C C 2.455 176.986 174.990 -0.764 0.000 1.288 60 C CA 0.446 59.119 59.018 -0.576 0.000 1.764 60 C CB -0.870 26.767 27.740 -0.171 0.000 1.974 60 C HN 0.667 nan 8.230 nan 0.000 0.498 61 C N 0.685 119.731 119.300 -0.423 0.000 2.626 61 C HA 0.268 4.729 4.460 0.001 0.000 0.266 61 C C 2.557 177.405 174.990 -0.237 0.000 1.317 61 C CA 0.469 59.343 59.018 -0.240 0.000 1.716 61 C CB -1.750 25.991 27.740 0.003 0.000 1.819 61 C HN 0.698 nan 8.230 nan 0.000 0.578 62 A N -0.912 121.679 122.820 -0.383 0.000 2.238 62 A HA 0.234 4.555 4.320 0.001 0.000 0.210 62 A C 0.239 177.833 177.584 0.016 0.000 1.179 62 A CA 0.099 52.039 52.037 -0.161 0.000 0.827 62 A CB -0.390 18.623 19.000 0.023 0.000 0.856 62 A HN 0.527 nan 8.150 nan 0.000 0.488 63 Y N 0.763 121.100 120.300 0.061 0.000 2.578 63 Y HA 0.228 4.778 4.550 0.001 0.000 0.339 63 Y C 0.893 176.823 175.900 0.050 0.000 1.231 63 Y CA 0.020 58.152 58.100 0.055 0.000 1.461 63 Y CB -0.181 38.301 38.460 0.037 0.000 1.323 63 Y HN 0.527 nan 8.280 nan 0.000 0.590 64 E N 0.991 121.319 120.200 0.213 0.000 2.271 64 E HA -0.372 3.979 4.350 0.001 0.000 0.223 64 E C -0.300 176.366 176.600 0.109 0.000 1.223 64 E CA 0.541 57.017 56.400 0.128 0.000 0.704 64 E CB -1.382 28.382 29.700 0.106 0.000 1.194 64 E HN 0.758 nan 8.360 nan 0.000 0.375 65 N N 0.742 119.509 118.700 0.112 0.000 2.756 65 N HA -0.190 4.551 4.740 0.001 0.000 0.248 65 N C -0.821 174.749 175.510 0.099 0.000 1.062 65 N CA 1.611 54.718 53.050 0.096 0.000 0.696 65 N CB -0.830 37.703 38.487 0.076 0.000 0.946 65 N HN 0.533 nan 8.380 nan 0.000 0.548 66 D N -2.576 117.884 120.400 0.100 0.000 2.870 66 D HA -0.161 4.479 4.640 0.001 0.000 0.228 66 D C 0.928 177.312 176.300 0.139 0.000 1.147 66 D CA 1.419 55.483 54.000 0.107 0.000 0.757 66 D CB -1.254 39.607 40.800 0.102 0.000 1.091 66 D HN 0.627 nan 8.370 nan 0.000 0.429 67 T N -0.551 114.066 114.554 0.105 0.000 2.674 67 T HA -0.168 4.183 4.350 0.001 0.000 0.265 67 T C 1.878 176.617 174.700 0.066 0.000 1.039 67 T CA 1.207 63.356 62.100 0.082 0.000 1.150 67 T CB -0.013 68.898 68.868 0.071 0.000 0.864 67 T HN 0.227 nan 8.240 nan 0.000 0.427 68 L N 0.160 121.418 121.223 0.059 0.000 2.109 68 L HA 0.080 4.421 4.340 0.001 0.000 0.207 68 L C 2.088 178.962 176.870 0.007 0.000 1.086 68 L CA 1.498 56.340 54.840 0.004 0.000 0.760 68 L CB -0.930 41.116 42.059 -0.021 0.000 0.910 68 L HN 0.306 nan 8.230 nan 0.000 0.437 69 Y N 0.697 120.984 120.300 -0.023 0.000 2.081 69 Y HA -0.333 4.218 4.550 0.001 0.000 0.280 69 Y C 2.399 178.336 175.900 0.063 0.000 1.163 69 Y CA 2.339 60.476 58.100 0.062 0.000 1.135 69 Y CB -0.432 38.029 38.460 0.002 0.000 0.970 69 Y HN 0.344 nan 8.280 nan 0.000 0.498 70 N N 0.372 119.122 118.700 0.085 0.000 2.166 70 N HA -0.151 4.589 4.740 0.001 0.000 0.186 70 N C 1.952 177.443 175.510 -0.032 0.000 1.019 70 N CA 1.385 54.443 53.050 0.014 0.000 0.856 70 N CB -0.735 37.813 38.487 0.102 0.000 0.993 70 N HN 0.549 nan 8.380 nan 0.000 0.426 71 A N 1.164 123.965 122.820 -0.031 0.000 1.930 71 A HA -0.012 4.308 4.320 0.001 0.000 0.217 71 A C 2.379 179.942 177.584 -0.034 0.000 1.175 71 A CA 0.753 52.785 52.037 -0.008 0.000 0.627 71 A CB -0.633 18.354 19.000 -0.023 0.000 0.815 71 A HN 0.186 nan 8.150 nan 0.000 0.443 72 L N -0.602 120.491 121.223 -0.217 0.000 2.046 72 L HA -0.164 4.177 4.340 0.001 0.000 0.208 72 L C 2.529 179.250 176.870 -0.248 0.000 1.077 72 L CA 1.063 55.659 54.840 -0.407 0.000 0.747 72 L CB -0.609 40.948 42.059 -0.838 0.000 0.896 72 L HN 0.238 nan 8.230 nan 0.000 0.432 73 V N -0.574 119.211 119.914 -0.215 0.000 2.295 73 V HA -0.352 3.768 4.120 0.001 0.000 0.246 73 V C 2.547 178.720 176.094 0.132 0.000 1.049 73 V CA 2.124 64.419 62.300 -0.009 0.000 1.024 73 V CB -0.860 30.890 31.823 -0.122 0.000 0.648 73 V HN 0.568 nan 8.190 nan 0.000 0.447 74 H N -0.798 118.280 119.070 0.014 0.000 2.353 74 H HA -0.240 4.317 4.556 0.001 0.000 0.300 74 H C 2.284 177.643 175.328 0.052 0.000 1.090 74 H CA 2.356 58.431 56.048 0.045 0.000 1.327 74 H CB -0.210 29.569 29.762 0.028 0.000 1.383 74 H HN 0.430 nan 8.280 nan 0.000 0.508 75 F N 1.213 121.076 119.950 -0.144 0.000 2.126 75 F HA -0.177 4.350 4.527 0.001 0.000 0.299 75 F C 2.420 178.046 175.800 -0.290 0.000 1.096 75 F CA 1.591 59.456 58.000 -0.225 0.000 1.255 75 F CB -0.468 38.420 39.000 -0.188 0.000 0.997 75 F HN 0.090 nan 8.300 nan 0.000 0.479 76 I N -0.855 119.702 120.570 -0.022 0.000 2.233 76 I HA -0.268 3.902 4.170 0.001 0.000 0.243 76 I C 2.029 177.891 176.117 -0.424 0.000 1.093 76 I CA 1.306 62.438 61.300 -0.279 0.000 1.380 76 I CB -0.513 37.202 38.000 -0.474 0.000 1.067 76 I HN 0.189 nan 8.210 nan 0.000 0.413 77 H N -1.225 117.787 119.070 -0.096 0.000 2.750 77 H HA 0.259 4.816 4.556 0.001 0.000 0.263 77 H C 1.993 177.252 175.328 -0.115 0.000 0.964 77 H CA 0.707 56.708 56.048 -0.079 0.000 1.205 77 H CB 0.851 30.593 29.762 -0.034 0.000 1.454 77 H HN 0.155 nan 8.280 nan 0.000 0.503 78 V N 0.559 120.406 119.914 -0.111 0.000 2.743 78 V HA -0.033 4.087 4.120 0.001 0.000 0.237 78 V C 2.454 178.390 176.094 -0.263 0.000 1.113 78 V CA 0.476 62.663 62.300 -0.189 0.000 1.141 78 V CB -0.082 31.594 31.823 -0.244 0.000 0.873 78 V HN 0.140 nan 8.190 nan 0.000 0.486 79 L N -0.063 120.898 121.223 -0.438 0.000 2.217 79 L HA 0.022 4.362 4.340 0.001 0.000 0.211 79 L C 1.030 177.720 176.870 -0.300 0.000 1.107 79 L CA 0.640 55.268 54.840 -0.352 0.000 0.783 79 L CB -0.374 41.413 42.059 -0.454 0.000 0.919 79 L HN 0.325 nan 8.230 nan 0.000 0.442 80 K N 0.343 120.545 120.400 -0.330 0.000 3.071 80 K HA -0.162 4.158 4.320 0.001 0.000 0.265 80 K C -0.198 176.126 176.600 -0.460 0.000 1.060 80 K CA 0.869 56.985 56.287 -0.286 0.000 0.767 80 K CB -1.860 30.559 32.500 -0.136 0.000 1.241 80 K HN 0.432 nan 8.250 nan 0.000 0.486 81 K N 0.819 120.739 120.400 -0.800 0.000 2.237 81 K HA 0.200 4.521 4.320 0.001 0.000 0.270 81 K C -2.314 173.887 176.600 -0.666 0.000 1.015 81 K CA -1.764 53.818 56.287 -1.174 0.000 0.949 81 K CB 0.486 31.939 32.500 -1.746 0.000 0.976 81 K HN -0.164 nan 8.250 nan 0.000 0.472 82 P HA 0.044 nan 4.420 nan 0.000 0.265 82 P C -0.746 176.734 177.300 0.301 0.000 1.193 82 P CA 0.350 63.390 63.100 -0.100 0.000 0.765 82 P CB 0.438 31.986 31.700 -0.254 0.000 0.823 83 I N 2.885 123.682 120.570 0.379 0.000 2.656 83 I HA 0.560 4.731 4.170 0.001 0.000 0.292 83 I C -1.768 174.456 176.117 0.177 0.000 1.144 83 I CA -0.873 60.606 61.300 0.298 0.000 1.038 83 I CB 1.496 39.583 38.000 0.145 0.000 1.244 83 I HN 0.310 nan 8.210 nan 0.000 0.420 84 W N 7.408 128.473 121.300 -0.393 0.000 2.424 84 W HA 0.715 5.375 4.660 0.001 0.000 0.318 84 W C -0.678 175.650 176.519 -0.319 0.000 1.016 84 W CA -1.667 55.372 57.345 -0.511 0.000 1.268 84 W CB 1.456 30.264 29.460 -1.087 0.000 1.297 84 W HN 0.555 nan 8.180 nan 0.000 0.428 85 G N 2.967 111.793 108.800 0.045 0.000 2.319 85 G HA2 0.462 4.422 3.960 0.001 0.000 0.308 85 G HA3 0.462 4.422 3.960 0.001 0.000 0.308 85 G C -0.994 173.748 174.900 -0.263 0.000 1.117 85 G CA -0.256 44.753 45.100 -0.152 0.000 0.903 85 G HN 0.308 nan 8.290 nan 0.000 0.436 86 T N 1.323 115.573 114.554 -0.506 0.000 2.824 86 T HA 0.440 4.790 4.350 0.001 0.000 0.282 86 T C 1.013 175.456 174.700 -0.428 0.000 0.993 86 T CA 0.389 62.161 62.100 -0.546 0.000 0.967 86 T CB 0.284 68.638 68.868 -0.857 0.000 0.960 86 T HN 0.933 nan 8.240 nan 0.000 0.441 87 C N 3.015 122.089 119.300 -0.376 0.000 5.479 87 C HA -0.345 4.115 4.460 0.001 0.000 0.305 87 C C 2.726 177.612 174.990 -0.172 0.000 2.266 87 C CA 1.386 60.234 59.018 -0.284 0.000 2.053 87 C CB -1.812 25.687 27.740 -0.402 0.000 3.233 87 C HN 1.126 nan 8.230 nan 0.000 0.475 88 A N 0.830 123.564 122.820 -0.144 0.000 1.917 88 A HA 0.029 4.349 4.320 0.001 0.000 0.219 88 A C 2.239 179.758 177.584 -0.109 0.000 1.182 88 A CA 3.642 55.623 52.037 -0.093 0.000 0.633 88 A CB -1.349 17.604 19.000 -0.079 0.000 0.819 88 A HN 1.829 nan 8.150 nan 0.000 0.448 89 G N -1.420 107.286 108.800 -0.157 0.000 2.422 89 G HA2 -0.276 3.684 3.960 0.001 0.000 0.218 89 G HA3 -0.276 3.684 3.960 0.001 0.000 0.218 89 G C 1.722 176.576 174.900 -0.077 0.000 1.146 89 G CA 1.189 46.217 45.100 -0.121 0.000 0.769 89 G HN 0.596 nan 8.290 nan 0.000 0.547 90 C N 0.328 119.564 119.300 -0.105 0.000 2.429 90 C HA 0.028 4.488 4.460 0.001 0.000 0.277 90 C C 2.887 177.867 174.990 -0.017 0.000 1.262 90 C CA 0.776 59.763 59.018 -0.052 0.000 1.733 90 C CB -1.021 26.673 27.740 -0.077 0.000 2.010 90 C HN 0.483 nan 8.230 nan 0.000 0.483 91 I N 0.558 121.116 120.570 -0.020 0.000 2.163 91 I HA -0.221 3.950 4.170 0.001 0.000 0.243 91 I C 2.211 178.333 176.117 0.009 0.000 1.085 91 I CA 1.652 62.966 61.300 0.023 0.000 1.347 91 I CB -0.399 37.634 38.000 0.055 0.000 1.044 91 I HN 0.339 nan 8.210 nan 0.000 0.408 92 L N 0.156 121.335 121.223 -0.072 0.000 2.552 92 L HA -0.080 4.261 4.340 0.001 0.000 0.227 92 L C 2.006 178.863 176.870 -0.023 0.000 1.146 92 L CA 0.446 55.159 54.840 -0.212 0.000 0.858 92 L CB -0.180 41.658 42.059 -0.368 0.000 0.969 92 L HN 0.307 nan 8.230 nan 0.000 0.451 93 L N -1.657 119.607 121.223 0.067 0.000 2.529 93 L HA 0.095 4.436 4.340 0.001 0.000 0.223 93 L C 0.994 177.922 176.870 0.097 0.000 1.113 93 L CA -0.113 54.796 54.840 0.115 0.000 0.861 93 L CB 0.010 42.125 42.059 0.093 0.000 1.012 93 L HN 0.072 nan 8.230 nan 0.000 0.461 94 S N -0.022 115.719 115.700 0.069 0.000 2.592 94 S HA 0.066 4.537 4.470 0.001 0.000 0.271 94 S C 1.063 175.710 174.600 0.079 0.000 1.326 94 S CA -0.403 57.837 58.200 0.068 0.000 1.024 94 S CB 2.108 65.340 63.200 0.054 0.000 0.921 94 S HN 0.153 nan 8.310 nan 0.000 0.527 95 K N 1.673 122.114 120.400 0.068 0.000 2.001 95 K HA -0.015 4.306 4.320 0.001 0.000 0.208 95 K C -0.239 176.396 176.600 0.058 0.000 1.048 95 K CA 1.052 57.378 56.287 0.064 0.000 0.932 95 K CB 0.058 32.589 32.500 0.050 0.000 0.715 95 K HN 0.481 nan 8.250 nan 0.000 0.437 96 N N 0.886 119.613 118.700 0.045 0.000 2.407 96 N HA 0.189 4.930 4.740 0.001 0.000 0.277 96 N C -1.500 174.030 175.510 0.034 0.000 0.995 96 N CA -0.388 52.682 53.050 0.033 0.000 0.903 96 N CB 2.278 40.777 38.487 0.020 0.000 1.218 96 N HN -0.148 nan 8.380 nan 0.000 0.487 97 V N 1.998 121.928 119.914 0.026 0.000 2.398 97 V HA 0.363 4.483 4.120 0.001 0.000 0.286 97 V C 0.195 176.262 176.094 -0.044 0.000 1.026 97 V CA -0.626 61.681 62.300 0.012 0.000 0.868 97 V CB 1.595 33.457 31.823 0.064 0.000 0.982 97 V HN 0.523 nan 8.190 nan 0.000 0.443 98 E N 3.216 123.400 120.200 -0.026 0.000 2.227 98 E HA 0.431 4.782 4.350 0.001 0.000 0.268 98 E C 0.018 176.591 176.600 -0.046 0.000 0.907 98 E CA -0.703 55.673 56.400 -0.040 0.000 0.786 98 E CB 1.360 31.060 29.700 -0.000 0.000 1.191 98 E HN 0.683 nan 8.360 nan 0.000 0.411 99 N N 1.175 119.831 118.700 -0.074 0.000 2.782 99 N HA -0.181 4.559 4.740 0.001 0.000 0.251 99 N C -0.860 174.600 175.510 -0.083 0.000 1.101 99 N CA 0.642 53.654 53.050 -0.064 0.000 0.764 99 N CB -1.440 37.036 38.487 -0.018 0.000 1.122 99 N HN 0.575 nan 8.380 nan 0.000 0.561 100 I N -1.910 118.570 120.570 -0.150 0.000 2.281 100 I HA 0.241 4.412 4.170 0.001 0.000 0.293 100 I C 1.195 177.164 176.117 -0.246 0.000 1.085 100 I CA -0.688 60.502 61.300 -0.184 0.000 1.257 100 I CB 1.027 38.853 38.000 -0.291 0.000 1.430 100 I HN -0.019 nan 8.210 nan 0.000 0.489 101 K N 4.807 125.115 120.400 -0.152 0.000 2.097 101 K HA 0.112 4.432 4.320 0.001 0.000 0.205 101 K C 0.404 176.915 176.600 -0.149 0.000 1.050 101 K CA 0.863 57.070 56.287 -0.134 0.000 0.938 101 K CB -0.119 32.355 32.500 -0.043 0.000 0.718 101 K HN 0.591 nan 8.250 nan 0.000 0.442 102 L N 2.532 123.688 121.223 -0.112 0.000 2.500 102 L HA 0.035 4.375 4.340 0.001 0.000 0.272 102 L C -0.225 176.583 176.870 -0.103 0.000 1.149 102 L CA -0.356 54.462 54.840 -0.037 0.000 0.897 102 L CB -0.244 41.816 42.059 0.002 0.000 1.178 102 L HN 0.031 nan 8.230 nan 0.000 0.473 103 Y N 1.976 122.223 120.300 -0.089 0.000 2.425 103 Y HA 0.067 4.617 4.550 0.001 0.000 0.331 103 Y C 0.969 176.797 175.900 -0.120 0.000 1.157 103 Y CA 0.255 58.289 58.100 -0.109 0.000 1.372 103 Y CB 1.182 39.587 38.460 -0.092 0.000 1.253 103 Y HN 0.601 nan 8.280 nan 0.000 0.536 104 S N 2.234 117.932 115.700 -0.003 0.000 2.508 104 S HA 0.170 4.640 4.470 0.001 0.000 0.284 104 S C 0.590 175.053 174.600 -0.229 0.000 1.192 104 S CA -0.918 57.228 58.200 -0.090 0.000 1.070 104 S CB 0.590 63.841 63.200 0.085 0.000 1.004 104 S HN 0.716 nan 8.310 nan 0.000 0.493 105 N N 2.690 121.036 118.700 -0.590 0.000 2.609 105 N HA 0.018 4.759 4.740 0.001 0.000 0.190 105 N C 0.271 175.427 175.510 -0.589 0.000 1.157 105 N CA 0.799 53.488 53.050 -0.601 0.000 0.918 105 N CB -0.688 37.406 38.487 -0.655 0.000 0.978 105 N HN 0.667 nan 8.380 nan 0.000 0.448 106 F N -1.105 118.844 119.950 -0.001 0.000 2.724 106 F HA 0.503 5.030 4.527 0.001 0.000 0.306 106 F C 1.909 177.695 175.800 -0.024 0.000 1.100 106 F CA -0.225 57.746 58.000 -0.047 0.000 1.255 106 F CB -0.273 38.656 39.000 -0.120 0.000 1.072 106 F HN 0.167 nan 8.300 nan 0.000 0.589 107 G N 2.722 111.606 108.800 0.140 0.000 2.591 107 G HA2 -0.434 3.527 3.960 0.001 0.000 0.298 107 G HA3 -0.434 3.527 3.960 0.001 0.000 0.298 107 G C 0.924 175.883 174.900 0.098 0.000 1.195 107 G CA 0.547 45.696 45.100 0.081 0.000 0.989 107 G HN 0.595 nan 8.290 nan 0.000 0.551 108 N N 0.736 119.483 118.700 0.078 0.000 2.449 108 N HA 0.099 4.840 4.740 0.001 0.000 0.191 108 N C 1.221 176.791 175.510 0.100 0.000 1.161 108 N CA 0.623 53.722 53.050 0.082 0.000 0.863 108 N CB 0.022 38.545 38.487 0.060 0.000 0.980 108 N HN 0.546 nan 8.380 nan 0.000 0.458 109 K N -0.097 120.353 120.400 0.082 0.000 2.437 109 K HA 0.052 4.373 4.320 0.001 0.000 0.205 109 K C 0.274 176.796 176.600 -0.130 0.000 1.026 109 K CA -0.337 55.934 56.287 -0.027 0.000 1.153 109 K CB 0.004 32.394 32.500 -0.184 0.000 0.863 109 K HN 0.110 nan 8.250 nan 0.000 0.502 110 F N 1.844 121.733 119.950 -0.102 0.000 2.051 110 F HA -0.097 4.431 4.527 0.001 0.000 0.296 110 F C 0.853 176.514 175.800 -0.231 0.000 1.122 110 F CA 1.110 59.020 58.000 -0.151 0.000 1.201 110 F CB 0.048 39.014 39.000 -0.057 0.000 0.978 110 F HN -0.240 nan 8.300 nan 0.000 0.472 111 S N 0.689 116.374 115.700 -0.025 0.000 2.580 111 S HA 0.127 4.598 4.470 0.001 0.000 0.274 111 S C 0.513 175.079 174.600 -0.057 0.000 1.329 111 S CA -0.567 57.529 58.200 -0.174 0.000 1.036 111 S CB 0.588 63.816 63.200 0.048 0.000 0.919 111 S HN 0.196 nan 8.310 nan 0.000 0.515 112 F N 1.722 121.708 119.950 0.059 0.000 2.456 112 F HA 0.238 4.766 4.527 0.001 0.000 0.298 112 F C 1.860 177.749 175.800 0.148 0.000 1.104 112 F CA 0.639 58.642 58.000 0.006 0.000 1.435 112 F CB -1.090 37.848 39.000 -0.103 0.000 1.078 112 F HN 0.886 nan 8.300 nan 0.000 0.546 113 G N -0.474 108.496 108.800 0.285 0.000 2.860 113 G HA2 0.260 4.221 3.960 0.001 0.000 0.553 113 G HA3 0.260 4.221 3.960 0.001 0.000 0.553 113 G C 0.710 175.803 174.900 0.322 0.000 1.439 113 G CA -0.279 44.999 45.100 0.296 0.000 0.879 113 G HN 1.155 nan 8.290 nan 0.000 0.545 114 G N -2.121 106.858 108.800 0.298 0.000 2.797 114 G HA2 0.063 4.024 3.960 0.001 0.000 0.195 114 G HA3 0.063 4.024 3.960 0.001 0.000 0.195 114 G C 0.221 175.188 174.900 0.112 0.000 1.026 114 G CA 0.324 45.522 45.100 0.163 0.000 0.759 114 G HN 1.462 nan 8.290 nan 0.000 0.475 115 L N 2.371 123.656 121.223 0.104 0.000 2.298 115 L HA 0.467 4.808 4.340 0.001 0.000 0.284 115 L C -1.015 175.896 176.870 0.069 0.000 1.013 115 L CA -0.929 53.957 54.840 0.077 0.000 0.824 115 L CB 1.770 43.868 42.059 0.064 0.000 1.221 115 L HN -0.041 nan 8.230 nan 0.000 0.418 116 D N 5.922 126.357 120.400 0.059 0.000 2.608 116 D HA 0.296 4.936 4.640 0.001 0.000 0.224 116 D C -0.075 176.244 176.300 0.031 0.000 1.123 116 D CA 0.396 54.424 54.000 0.047 0.000 1.030 116 D CB 0.124 40.950 40.800 0.044 0.000 1.093 116 D HN 0.380 nan 8.370 nan 0.000 0.497 117 I N -3.089 117.498 120.570 0.029 0.000 3.074 117 I HA 0.510 4.681 4.170 0.001 0.000 0.310 117 I C -0.629 175.495 176.117 0.011 0.000 1.153 117 I CA -0.851 60.456 61.300 0.011 0.000 0.993 117 I CB 2.497 40.497 38.000 0.001 0.000 1.237 117 I HN -0.315 nan 8.210 nan 0.000 0.443 118 T N 4.949 119.501 114.554 -0.003 0.000 2.767 118 T HA 0.603 4.953 4.350 0.001 0.000 0.284 118 T C -0.455 174.238 174.700 -0.012 0.000 0.973 118 T CA -0.208 61.894 62.100 0.002 0.000 0.996 118 T CB 1.095 69.966 68.868 0.004 0.000 0.927 118 T HN 0.497 nan 8.240 nan 0.000 0.456 119 I N 1.857 122.432 120.570 0.009 0.000 2.646 119 I HA 0.599 4.770 4.170 0.001 0.000 0.299 119 I C -0.906 175.241 176.117 0.051 0.000 1.036 119 I CA -0.758 60.551 61.300 0.015 0.000 1.074 119 I CB 1.339 39.350 38.000 0.019 0.000 1.258 119 I HN 0.654 nan 8.210 nan 0.000 0.430 120 C N 6.900 126.257 119.300 0.096 0.000 2.379 120 C HA 0.449 4.910 4.460 0.001 0.000 0.323 120 C C 1.366 176.420 174.990 0.108 0.000 1.262 120 C CA -0.597 58.488 59.018 0.112 0.000 1.581 120 C CB 1.202 29.052 27.740 0.184 0.000 2.221 120 C HN 1.025 nan 8.230 nan 0.000 0.497 121 R N 3.959 124.497 120.500 0.065 0.000 2.119 121 R HA 0.059 4.400 4.340 0.001 0.000 0.222 121 R C 1.012 177.350 176.300 0.064 0.000 1.088 121 R CA 1.445 57.581 56.100 0.060 0.000 0.984 121 R CB -0.706 29.617 30.300 0.038 0.000 0.884 121 R HN 0.852 nan 8.270 nan 0.000 0.447 122 N N 0.346 119.077 118.700 0.051 0.000 1.830 122 N HA 0.120 4.860 4.740 0.001 0.000 0.306 122 N C -0.295 175.241 175.510 0.043 0.000 1.266 122 N CA 1.322 54.394 53.050 0.037 0.000 0.920 122 N CB -1.571 nan 38.487 nan 0.000 1.234 122 N HN 0.705 nan 8.380 nan 0.000 0.498 129 D N 0.381 120.883 120.400 0.170 0.000 2.338 129 D HA 0.166 4.807 4.640 0.001 0.000 0.239 129 D C 0.521 176.884 176.300 0.104 0.000 1.095 129 D CA 1.160 55.263 54.000 0.172 0.000 0.888 129 D CB -0.647 40.217 40.800 0.106 0.000 0.899 129 D HN 0.877 nan 8.370 nan 0.000 0.525 130 S N -0.007 115.765 115.700 0.119 0.000 2.532 130 S HA 0.711 5.181 4.470 0.001 0.000 0.299 130 S C -0.708 173.964 174.600 0.119 0.000 1.105 130 S CA -0.958 57.234 58.200 -0.014 0.000 1.018 130 S CB 1.102 64.282 63.200 -0.034 0.000 1.021 130 S HN 0.278 nan 8.310 nan 0.000 0.483 131 F N -0.195 119.711 119.950 -0.073 0.000 2.744 131 F HA 0.654 5.181 4.527 0.001 0.000 0.311 131 F C -1.930 173.795 175.800 -0.126 0.000 1.144 131 F CA -1.471 56.480 58.000 -0.081 0.000 0.938 131 F CB 0.620 39.554 39.000 -0.109 0.000 1.292 131 F HN 0.494 nan 8.300 nan 0.000 0.444 132 I N 3.010 123.649 120.570 0.115 0.000 2.321 132 I HA 0.493 4.663 4.170 0.001 0.000 0.291 132 I C -0.181 176.006 176.117 0.116 0.000 0.998 132 I CA -0.752 60.556 61.300 0.013 0.000 1.227 132 I CB 1.188 39.193 38.000 0.008 0.000 1.368 132 I HN 0.967 nan 8.210 nan 0.000 0.466 133 C N 2.550 121.837 119.300 -0.021 0.000 2.454 133 C HA 0.693 5.154 4.460 0.001 0.000 0.336 133 C C 0.395 175.348 174.990 -0.061 0.000 1.189 133 C CA -0.720 58.276 59.018 -0.036 0.000 1.877 133 C CB 1.101 28.654 27.740 -0.311 0.000 2.348 133 C HN 0.690 nan 8.230 nan 0.000 0.508 134 S N 1.474 117.186 115.700 0.021 0.000 2.545 134 S HA 0.532 5.002 4.470 0.001 0.000 0.275 134 S C -0.241 174.387 174.600 0.045 0.000 1.299 134 S CA -0.310 57.905 58.200 0.025 0.000 1.048 134 S CB 0.253 63.482 63.200 0.049 0.000 0.938 134 S HN 0.627 nan 8.310 nan 0.000 0.496 135 L N 3.215 124.446 121.223 0.013 0.000 2.309 135 L HA 0.440 4.781 4.340 0.001 0.000 0.282 135 L C 0.167 177.054 176.870 0.029 0.000 1.036 135 L CA -0.809 54.053 54.840 0.038 0.000 0.806 135 L CB 1.021 43.075 42.059 -0.008 0.000 1.220 135 L HN 0.526 nan 8.230 nan 0.000 0.429 136 N N 3.923 122.652 118.700 0.049 0.000 2.462 136 N HA 0.378 5.118 4.740 0.001 0.000 0.242 136 N C -1.054 174.440 175.510 -0.028 0.000 1.010 136 N CA -0.183 52.874 53.050 0.013 0.000 0.939 136 N CB 0.442 38.947 38.487 0.030 0.000 1.127 136 N HN 0.429 nan 8.380 nan 0.000 0.509 137 I N 3.749 124.265 120.570 -0.090 0.000 2.339 137 I HA 0.291 4.461 4.170 0.001 0.000 0.290 137 I C -0.241 175.787 176.117 -0.148 0.000 0.994 137 I CA -0.965 60.217 61.300 -0.196 0.000 1.191 137 I CB 1.246 38.982 38.000 -0.441 0.000 1.343 137 I HN 0.407 nan 8.210 nan 0.000 0.458 138 I N 5.978 126.476 120.570 -0.120 0.000 2.257 138 I HA 0.245 4.416 4.170 0.001 0.000 0.290 138 I C 0.295 176.383 176.117 -0.047 0.000 1.137 138 I CA 0.561 61.827 61.300 -0.057 0.000 1.255 138 I CB 0.155 38.140 38.000 -0.025 0.000 1.485 138 I HN 0.456 nan 8.210 nan 0.000 0.534 139 S N 2.478 118.164 115.700 -0.025 0.000 2.567 139 S HA 0.388 4.859 4.470 0.001 0.000 0.270 139 S C -0.525 174.128 174.600 0.088 0.000 1.152 139 S CA -0.665 57.568 58.200 0.054 0.000 0.835 139 S CB 1.308 64.561 63.200 0.089 0.000 1.115 139 S HN 0.472 nan 8.310 nan 0.000 0.459 140 D N 1.446 121.914 120.400 0.114 0.000 2.395 140 D HA 0.162 4.802 4.640 0.001 0.000 0.213 140 D C 0.358 176.721 176.300 0.105 0.000 1.110 140 D CA 0.161 54.215 54.000 0.090 0.000 0.835 140 D CB 0.796 41.637 40.800 0.068 0.000 0.965 140 D HN 0.349 nan 8.370 nan 0.000 0.505 141 S N 0.686 116.485 115.700 0.166 0.000 2.549 141 S HA 0.058 4.528 4.470 0.001 0.000 0.279 141 S C 1.571 176.174 174.600 0.005 0.000 1.321 141 S CA -0.314 57.948 58.200 0.103 0.000 1.054 141 S CB 0.944 64.230 63.200 0.144 0.000 0.899 141 S HN 0.160 nan 8.310 nan 0.000 0.497 142 S N 4.024 119.705 115.700 -0.033 0.000 2.595 142 S HA 0.002 4.472 4.470 0.001 0.000 0.235 142 S C 1.716 176.233 174.600 -0.138 0.000 0.974 142 S CA 0.499 58.665 58.200 -0.057 0.000 0.942 142 S CB -0.511 62.667 63.200 -0.036 0.000 0.766 142 S HN 0.906 nan 8.310 nan 0.000 0.536 143 A N 0.600 123.243 122.820 -0.295 0.000 2.067 143 A HA 0.276 4.597 4.320 0.001 0.000 0.219 143 A C 0.326 177.599 177.584 -0.517 0.000 1.158 143 A CA 0.422 52.161 52.037 -0.497 0.000 0.661 143 A CB -0.487 18.034 19.000 -0.798 0.000 0.801 143 A HN 0.543 nan 8.150 nan 0.000 0.452 144 F N 1.058 120.922 119.950 -0.143 0.000 2.307 144 F HA 0.387 4.914 4.527 0.001 0.000 0.369 144 F C 0.407 176.129 175.800 -0.130 0.000 1.076 144 F CA -1.149 56.733 58.000 -0.196 0.000 1.149 144 F CB 0.756 39.608 39.000 -0.247 0.000 1.410 144 F HN -0.044 nan 8.300 nan 0.000 0.481 145 K N 1.795 122.211 120.400 0.026 0.000 2.120 145 K HA 0.277 4.598 4.320 0.001 0.000 0.245 145 K C 0.282 176.877 176.600 -0.009 0.000 1.024 145 K CA -0.932 55.353 56.287 -0.003 0.000 0.906 145 K CB 0.803 33.282 32.500 -0.034 0.000 1.051 145 K HN 0.503 nan 8.250 nan 0.000 0.491 146 K N 0.791 121.184 120.400 -0.012 0.000 2.319 146 K HA -0.032 4.289 4.320 0.001 0.000 0.265 146 K C -0.646 175.937 176.600 -0.028 0.000 1.000 146 K CA -0.230 56.048 56.287 -0.014 0.000 0.943 146 K CB 0.389 32.884 32.500 -0.007 0.000 0.950 146 K HN 0.530 nan 8.250 nan 0.000 0.485 147 D N 0.392 120.777 120.400 -0.024 0.000 2.723 147 D HA -0.169 4.472 4.640 0.001 0.000 0.236 147 D C -0.477 175.796 176.300 -0.045 0.000 1.138 147 D CA 0.832 54.818 54.000 -0.023 0.000 0.676 147 D CB -1.080 39.715 40.800 -0.010 0.000 1.069 147 D HN 0.462 nan 8.370 nan 0.000 0.430 148 L N 0.102 121.282 121.223 -0.072 0.000 2.439 148 L HA 0.377 4.717 4.340 0.001 0.000 0.261 148 L C 1.505 178.350 176.870 -0.041 0.000 1.153 148 L CA 0.092 54.853 54.840 -0.132 0.000 0.808 148 L CB 0.959 42.896 42.059 -0.203 0.000 1.126 148 L HN 0.078 nan 8.230 nan 0.000 0.460 149 T N -1.068 113.508 114.554 0.036 0.000 2.930 149 T HA 0.854 5.205 4.350 0.001 0.000 0.290 149 T C -0.691 174.010 174.700 0.001 0.000 1.052 149 T CA -0.869 61.251 62.100 0.032 0.000 1.017 149 T CB 2.115 71.017 68.868 0.057 0.000 1.137 149 T HN 0.708 nan 8.240 nan 0.000 0.511 150 A N 0.446 123.123 122.820 -0.237 0.000 2.449 150 A HA 0.869 5.190 4.320 0.001 0.000 0.302 150 A C -0.433 176.950 177.584 -0.334 0.000 1.048 150 A CA -0.924 50.818 52.037 -0.492 0.000 0.708 150 A CB 1.315 19.688 19.000 -1.045 0.000 1.274 150 A HN 1.475 nan 8.150 nan 0.000 0.410 151 A N 0.961 123.649 122.820 -0.221 0.000 2.253 151 A HA 0.542 4.862 4.320 0.001 0.000 0.316 151 A C -0.357 177.105 177.584 -0.205 0.000 1.327 151 A CA -0.273 51.643 52.037 -0.201 0.000 0.917 151 A CB -0.373 18.559 19.000 -0.113 0.000 1.162 151 A HN 0.932 nan 8.150 nan 0.000 0.535 152 C N 3.895 122.880 119.300 -0.526 0.000 2.239 152 C HA 0.535 4.996 4.460 0.001 0.000 0.325 152 C C 0.171 174.874 174.990 -0.479 0.000 1.231 152 C CA -0.328 58.356 59.018 -0.557 0.000 1.652 152 C CB -1.325 25.712 27.740 -1.172 0.000 2.284 152 C HN 0.680 nan 8.230 nan 0.000 0.499 153 I N 5.305 125.783 120.570 -0.153 0.000 2.420 153 I HA 0.356 4.527 4.170 0.001 0.000 0.282 153 I C 0.760 176.873 176.117 -0.008 0.000 1.019 153 I CA -0.327 60.905 61.300 -0.114 0.000 1.130 153 I CB 0.766 38.662 38.000 -0.174 0.000 1.262 153 I HN 0.834 nan 8.210 nan 0.000 0.454 154 R N 3.957 124.453 120.500 -0.007 0.000 3.322 154 R HA -0.193 4.148 4.340 0.001 0.000 0.253 154 R C -0.699 175.638 176.300 0.062 0.000 0.987 154 R CA 0.695 56.820 56.100 0.042 0.000 0.666 154 R CB -2.043 28.281 30.300 0.040 0.000 1.072 154 R HN 0.611 nan 8.270 nan 0.000 0.447 155 A N 1.652 124.506 122.820 0.056 0.000 2.462 155 A HA 0.493 4.813 4.320 0.001 0.000 0.243 155 A C -1.405 176.250 177.584 0.118 0.000 1.076 155 A CA -0.943 51.139 52.037 0.075 0.000 0.773 155 A CB 0.285 19.335 19.000 0.083 0.000 1.010 155 A HN 0.540 nan 8.150 nan 0.000 0.493 156 P HA 0.139 nan 4.420 nan 0.000 0.272 156 P C -1.219 176.198 177.300 0.196 0.000 1.240 156 P CA 0.184 63.355 63.100 0.120 0.000 0.791 156 P CB 0.385 32.122 31.700 0.062 0.000 0.978 157 Y N 1.152 121.489 120.300 0.060 0.000 2.328 157 Y HA 0.447 4.997 4.550 0.001 0.000 0.336 157 Y C -0.173 175.754 175.900 0.045 0.000 0.960 157 Y CA -0.931 57.209 58.100 0.065 0.000 1.134 157 Y CB 0.756 39.253 38.460 0.062 0.000 1.166 157 Y HN 0.157 nan 8.280 nan 0.000 0.464 158 I N 8.169 128.451 120.570 -0.480 0.000 2.294 158 I HA 0.246 4.417 4.170 0.001 0.000 0.295 158 I C 1.204 176.911 176.117 -0.683 0.000 1.098 158 I CA 0.126 61.180 61.300 -0.410 0.000 1.277 158 I CB 0.825 38.690 38.000 -0.225 0.000 1.434 158 I HN 0.735 nan 8.210 nan 0.000 0.498 159 R N 4.800 125.052 120.500 -0.413 0.000 2.112 159 R HA 0.142 4.482 4.340 0.001 0.000 0.216 159 R C -0.007 176.223 176.300 -0.116 0.000 1.080 159 R CA 0.887 56.846 56.100 -0.235 0.000 0.996 159 R CB 0.529 30.857 30.300 0.048 0.000 0.902 159 R HN 0.603 nan 8.270 nan 0.000 0.449 160 E N 0.397 120.544 120.200 -0.088 0.000 2.314 160 E HA 0.288 4.638 4.350 0.001 0.000 0.272 160 E C -1.271 175.304 176.600 -0.041 0.000 0.884 160 E CA -0.821 55.553 56.400 -0.044 0.000 0.753 160 E CB 2.348 32.041 29.700 -0.013 0.000 1.213 160 E HN 0.000 nan 8.360 nan 0.000 0.432 161 I N 3.244 123.798 120.570 -0.028 0.000 2.353 161 I HA 0.185 4.356 4.170 0.001 0.000 0.293 161 I C 0.742 176.859 176.117 -0.000 0.000 0.992 161 I CA -0.162 61.130 61.300 -0.012 0.000 1.268 161 I CB 1.053 39.046 38.000 -0.011 0.000 1.387 161 I HN 0.674 nan 8.210 nan 0.000 0.478 162 L N 3.855 125.082 121.223 0.008 0.000 2.858 162 L HA 0.232 4.573 4.340 0.001 0.000 0.251 162 L C 0.510 177.390 176.870 0.016 0.000 1.149 162 L CA 0.259 55.106 54.840 0.013 0.000 0.955 162 L CB 0.437 42.506 42.059 0.016 0.000 1.289 162 L HN 0.636 nan 8.230 nan 0.000 0.542 163 S N -1.211 114.500 115.700 0.018 0.000 2.533 163 S HA 0.240 4.711 4.470 0.001 0.000 0.271 163 S C -0.120 174.492 174.600 0.020 0.000 1.143 163 S CA -0.633 57.579 58.200 0.021 0.000 0.891 163 S CB 1.487 64.703 63.200 0.027 0.000 1.105 163 S HN 0.082 nan 8.310 nan 0.000 0.468 164 D N 2.314 122.725 120.400 0.019 0.000 2.350 164 D HA -0.030 4.610 4.640 0.001 0.000 0.216 164 D C 1.129 177.443 176.300 0.023 0.000 0.968 164 D CA 0.803 54.815 54.000 0.019 0.000 0.894 164 D CB 0.253 41.064 40.800 0.017 0.000 0.909 164 D HN 0.712 nan 8.370 nan 0.000 0.520 165 E N 0.178 120.394 120.200 0.027 0.000 2.347 165 E HA -0.017 4.333 4.350 0.001 0.000 0.196 165 E C 0.354 176.976 176.600 0.037 0.000 1.008 165 E CA 0.108 56.527 56.400 0.032 0.000 0.852 165 E CB 0.603 30.323 29.700 0.034 0.000 0.783 165 E HN 0.028 nan 8.360 nan 0.000 0.505 166 V N 3.112 123.047 119.914 0.035 0.000 2.455 166 V HA 0.038 4.158 4.120 0.001 0.000 0.273 166 V C 0.155 176.271 176.094 0.037 0.000 1.045 166 V CA -0.145 62.178 62.300 0.038 0.000 0.976 166 V CB 0.866 32.708 31.823 0.032 0.000 0.993 166 V HN 0.019 nan 8.190 nan 0.000 0.475 167 K N 4.254 124.683 120.400 0.048 0.000 2.211 167 K HA 0.425 4.746 4.320 0.001 0.000 0.275 167 K C -0.563 176.064 176.600 0.045 0.000 1.024 167 K CA -0.642 55.673 56.287 0.047 0.000 0.887 167 K CB 1.689 34.226 32.500 0.062 0.000 1.084 167 K HN 0.389 nan 8.250 nan 0.000 0.463 168 V N 5.192 125.125 119.914 0.031 0.000 2.415 168 V HA -0.011 4.110 4.120 0.001 0.000 0.267 168 V C 1.404 177.512 176.094 0.024 0.000 1.042 168 V CA -0.136 62.180 62.300 0.026 0.000 1.000 168 V CB 0.552 32.382 31.823 0.012 0.000 1.015 168 V HN 0.600 nan 8.190 nan 0.000 0.478 169 L N 5.649 126.893 121.223 0.034 0.000 2.202 169 L HA 0.559 4.900 4.340 0.001 0.000 0.205 169 L C 0.900 177.752 176.870 -0.030 0.000 1.083 169 L CA 1.445 56.285 54.840 0.001 0.000 0.790 169 L CB 0.048 42.126 42.059 0.032 0.000 0.942 169 L HN 0.691 nan 8.230 nan 0.000 0.452 170 A N -1.570 121.274 122.820 0.041 0.000 2.547 170 A HA 0.684 5.005 4.320 0.001 0.000 0.297 170 A C -0.549 177.100 177.584 0.108 0.000 1.056 170 A CA 0.122 52.195 52.037 0.059 0.000 0.688 170 A CB 0.891 19.966 19.000 0.126 0.000 1.282 170 A HN 0.215 nan 8.150 nan 0.000 0.400 171 T N -1.065 113.550 114.554 0.102 0.000 2.901 171 T HA 0.907 5.257 4.350 0.001 0.000 0.293 171 T C -0.550 174.275 174.700 0.208 0.000 1.084 171 T CA -0.532 61.627 62.100 0.097 0.000 1.008 171 T CB 1.400 70.275 68.868 0.011 0.000 1.170 171 T HN 1.718 nan 8.240 nan 0.000 0.509 172 F N -1.533 118.455 119.950 0.064 0.000 2.662 172 F HA 0.858 5.385 4.527 0.001 0.000 0.312 172 F C -1.009 174.842 175.800 0.084 0.000 1.113 172 F CA -1.125 56.918 58.000 0.071 0.000 0.951 172 F CB 1.370 40.427 39.000 0.096 0.000 1.344 172 F HN 0.618 nan 8.300 nan 0.000 0.462 173 S N 0.180 116.047 115.700 0.278 0.000 2.503 173 S HA 0.575 5.045 4.470 0.001 0.000 0.301 173 S C -1.849 172.938 174.600 0.312 0.000 1.087 173 S CA -0.480 57.813 58.200 0.155 0.000 1.042 173 S CB 1.096 64.346 63.200 0.083 0.000 1.043 173 S HN 0.853 nan 8.310 nan 0.000 0.489 174 H N 0.523 119.636 119.070 0.071 0.000 2.865 174 H HA 0.342 4.899 4.556 0.001 0.000 0.362 174 H C 0.227 175.516 175.328 -0.064 0.000 1.114 174 H CA -0.526 55.517 56.048 -0.009 0.000 1.208 174 H CB 1.173 30.890 29.762 -0.075 0.000 1.727 174 H HN 0.642 nan 8.280 nan 0.000 0.534 175 E N 1.732 121.653 120.200 -0.464 0.000 2.463 175 E HA 0.037 4.387 4.350 0.001 0.000 0.201 175 E C -0.343 176.076 176.600 -0.302 0.000 1.045 175 E CA 0.768 56.975 56.400 -0.322 0.000 0.872 175 E CB 0.286 29.823 29.700 -0.271 0.000 0.797 175 E HN 0.322 nan 8.360 nan 0.000 0.538 176 S N -2.941 112.524 115.700 -0.391 0.000 2.547 176 S HA 0.548 5.019 4.470 0.001 0.000 0.281 176 S C -0.079 174.573 174.600 0.087 0.000 1.118 176 S CA -0.118 58.023 58.200 -0.098 0.000 0.947 176 S CB 1.556 64.712 63.200 -0.073 0.000 1.053 176 S HN 0.393 nan 8.310 nan 0.000 0.482 177 Y N 0.194 120.512 120.300 0.029 0.000 2.666 177 Y HA 0.176 4.727 4.550 0.001 0.000 0.469 177 Y C 1.218 177.119 175.900 0.003 0.000 1.405 177 Y CA 0.565 58.680 58.100 0.024 0.000 2.261 177 Y CB -2.007 nan 38.460 nan 0.000 1.103 177 Y HN 2.481 nan 8.280 nan 0.000 0.530 178 G N 0.073 108.877 108.800 0.007 0.000 2.342 178 G HA2 0.464 4.424 3.960 0.001 0.000 0.220 178 G HA3 0.464 4.424 3.960 0.001 0.000 0.220 178 G C -3.121 171.766 174.900 -0.022 0.000 1.243 178 G CA 0.187 45.279 45.100 -0.013 0.000 1.083 178 G HN 1.400 nan 8.290 nan 0.000 0.500 179 P HA 0.328 nan 4.420 nan 0.000 0.282 179 P C -0.250 177.012 177.300 -0.064 0.000 1.259 179 P CA 0.028 63.108 63.100 -0.033 0.000 0.826 179 P CB 0.687 32.377 31.700 -0.016 0.000 1.064 180 N N -0.706 117.942 118.700 -0.087 0.000 2.758 180 N HA -0.110 4.630 4.740 0.001 0.000 0.248 180 N C -0.144 175.272 175.510 -0.157 0.000 1.076 180 N CA 0.662 53.656 53.050 -0.095 0.000 0.696 180 N CB -1.672 36.788 38.487 -0.046 0.000 0.979 180 N HN 0.406 nan 8.380 nan 0.000 0.550 181 I N 1.277 121.645 120.570 -0.337 0.000 2.556 181 I HA 0.100 4.270 4.170 0.001 0.000 0.284 181 I C 1.469 177.374 176.117 -0.353 0.000 1.114 181 I CA -0.324 60.716 61.300 -0.433 0.000 1.418 181 I CB 0.088 37.560 38.000 -0.880 0.000 1.394 181 I HN 0.071 nan 8.210 nan 0.000 0.552 182 I N 5.791 126.263 120.570 -0.165 0.000 2.379 182 I HA 0.150 4.320 4.170 0.001 0.000 0.290 182 I C 1.152 177.323 176.117 0.089 0.000 1.063 182 I CA -0.017 61.256 61.300 -0.044 0.000 1.351 182 I CB 1.254 39.211 38.000 -0.071 0.000 1.410 182 I HN 0.736 nan 8.210 nan 0.000 0.505 183 A N 5.532 128.487 122.820 0.226 0.000 2.014 183 A HA 0.640 4.960 4.320 0.001 0.000 0.210 183 A C 0.922 178.669 177.584 0.272 0.000 1.188 183 A CA 0.585 52.859 52.037 0.396 0.000 0.731 183 A CB 0.286 19.616 19.000 0.550 0.000 0.858 183 A HN 0.717 nan 8.150 nan 0.000 0.464 184 A N -0.391 122.541 122.820 0.186 0.000 2.488 184 A HA 0.609 4.929 4.320 0.001 0.000 0.298 184 A C -0.690 176.949 177.584 0.093 0.000 1.044 184 A CA 0.016 52.126 52.037 0.123 0.000 0.693 184 A CB 1.170 20.283 19.000 0.188 0.000 1.272 184 A HN 1.273 nan 8.150 nan 0.000 0.402 185 V N -0.942 119.018 119.914 0.077 0.000 3.040 185 V HA 0.939 5.059 4.120 0.001 0.000 0.312 185 V C -0.614 175.539 176.094 0.098 0.000 1.115 185 V CA -0.694 61.649 62.300 0.072 0.000 0.998 185 V CB 1.741 33.593 31.823 0.048 0.000 1.042 185 V HN 1.056 nan 8.190 nan 0.000 0.433 186 E N 1.216 121.476 120.200 0.100 0.000 2.292 186 E HA 0.572 4.922 4.350 0.001 0.000 0.272 186 E C -1.488 175.167 176.600 0.092 0.000 0.881 186 E CA -0.621 55.852 56.400 0.122 0.000 0.754 186 E CB 2.407 32.214 29.700 0.178 0.000 1.201 186 E HN 0.884 nan 8.360 nan 0.000 0.425 187 Q N 4.613 124.462 119.800 0.083 0.000 2.309 187 Q HA 0.278 4.619 4.340 0.001 0.000 0.254 187 Q C -0.554 175.478 176.000 0.053 0.000 0.938 187 Q CA -0.470 55.371 55.803 0.064 0.000 0.789 187 Q CB 0.706 29.480 28.738 0.060 0.000 1.313 187 Q HN 0.817 nan 8.270 nan 0.000 0.438 188 N N 2.016 120.742 118.700 0.044 0.000 1.188 188 N HA -0.303 4.437 4.740 0.001 0.000 0.128 188 N C 0.279 175.800 175.510 0.019 0.000 0.759 188 N CA 1.898 54.963 53.050 0.026 0.000 0.905 188 N CB -1.174 37.324 38.487 0.019 0.000 1.156 188 N HN 0.933 nan 8.380 nan 0.000 0.553 189 N N 1.400 120.095 118.700 -0.009 0.000 2.461 189 N HA 0.046 4.787 4.740 0.001 0.000 0.188 189 N C -0.144 175.385 175.510 0.032 0.000 1.134 189 N CA 0.367 53.401 53.050 -0.027 0.000 0.878 189 N CB -0.379 38.040 38.487 -0.113 0.000 0.972 189 N HN 0.382 nan 8.380 nan 0.000 0.456 190 C N 1.279 120.612 119.300 0.055 0.000 2.329 190 C HA 0.625 5.086 4.460 0.001 0.000 0.329 190 C C -0.085 174.982 174.990 0.128 0.000 1.275 190 C CA -1.071 58.001 59.018 0.090 0.000 1.726 190 C CB 0.314 28.086 27.740 0.054 0.000 2.291 190 C HN 0.394 nan 8.230 nan 0.000 0.514 191 L N 2.997 124.316 121.223 0.160 0.000 2.365 191 L HA 0.907 5.248 4.340 0.001 0.000 0.273 191 L C -0.058 176.930 176.870 0.197 0.000 1.000 191 L CA 0.162 55.091 54.840 0.148 0.000 0.819 191 L CB 1.638 43.734 42.059 0.062 0.000 1.284 191 L HN 0.829 nan 8.230 nan 0.000 0.418 192 G N 1.582 110.476 108.800 0.156 0.000 2.662 192 G HA2 0.624 4.585 3.960 0.001 0.000 0.302 192 G HA3 0.624 4.585 3.960 0.001 0.000 0.302 192 G C -1.263 173.670 174.900 0.055 0.000 1.389 192 G CA -0.180 45.001 45.100 0.135 0.000 0.998 192 G HN 0.759 nan 8.290 nan 0.000 0.502 193 T N -0.812 113.718 114.554 -0.040 0.000 2.886 193 T HA 0.477 4.827 4.350 0.001 0.000 0.292 193 T C 0.977 175.414 174.700 -0.438 0.000 1.012 193 T CA -0.146 61.709 62.100 -0.408 0.000 0.982 193 T CB 1.595 69.936 68.868 -0.879 0.000 1.018 193 T HN 1.200 nan 8.240 nan 0.000 0.451 194 V N -0.028 119.697 119.914 -0.315 0.000 3.406 194 V HA 0.333 4.454 4.120 0.001 0.000 0.263 194 V C 0.596 176.600 176.094 -0.150 0.000 1.172 194 V CA 0.076 62.295 62.300 -0.135 0.000 1.140 194 V CB -1.558 30.306 31.823 0.067 0.000 0.784 194 V HN 0.783 nan 8.190 nan 0.000 0.467 195 F N -0.513 119.354 119.950 -0.139 0.000 2.403 195 F HA 0.638 5.165 4.527 0.001 0.000 0.326 195 F C 0.456 176.111 175.800 -0.241 0.000 1.099 195 F CA -1.405 56.492 58.000 -0.171 0.000 1.036 195 F CB 0.056 38.942 39.000 -0.189 0.000 1.336 195 F HN -0.122 nan 8.300 nan 0.000 0.497 196 H N 2.017 121.140 119.070 0.089 0.000 2.746 196 H HA 0.205 4.761 4.556 0.001 0.000 0.269 196 H C -1.843 173.482 175.328 -0.006 0.000 1.248 196 H CA -1.477 54.551 56.048 -0.033 0.000 1.258 196 H CB 0.870 30.577 29.762 -0.091 0.000 1.441 196 H HN 0.406 nan 8.280 nan 0.000 0.508 197 P HA -0.124 nan 4.420 nan 0.000 0.230 197 P C 1.195 178.297 177.300 -0.331 0.000 1.158 197 P CA 0.780 63.937 63.100 0.096 0.000 0.769 197 P CB 0.440 32.314 31.700 0.290 0.000 0.807 198 E N 0.409 120.304 120.200 -0.510 0.000 2.478 198 E HA -0.017 4.334 4.350 0.001 0.000 0.194 198 E C 1.457 177.705 176.600 -0.587 0.000 1.045 198 E CA 0.356 56.222 56.400 -0.889 0.000 0.868 198 E CB -0.743 28.410 29.700 -0.910 0.000 0.885 198 E HN 0.318 nan 8.360 nan 0.000 0.505 199 L N 0.666 121.702 121.223 -0.312 0.000 2.640 199 L HA 0.345 4.686 4.340 0.001 0.000 0.230 199 L C 0.600 177.406 176.870 -0.106 0.000 1.123 199 L CA -0.014 54.727 54.840 -0.165 0.000 0.900 199 L CB 0.229 42.203 42.059 -0.142 0.000 1.146 199 L HN -0.011 nan 8.230 nan 0.000 0.484 200 L N -0.619 120.528 121.223 -0.126 0.000 2.342 200 L HA 0.355 4.696 4.340 0.001 0.000 0.271 200 L C -1.620 175.277 176.870 0.045 0.000 1.008 200 L CA -1.746 53.055 54.840 -0.064 0.000 0.818 200 L CB 1.687 43.669 42.059 -0.127 0.000 1.296 200 L HN -0.278 nan 8.230 nan 0.000 0.427 201 P HA -0.119 nan 4.420 nan 0.000 0.218 201 P C 0.027 177.398 177.300 0.118 0.000 1.149 201 P CA 1.016 64.177 63.100 0.102 0.000 0.817 201 P CB -0.070 31.669 31.700 0.065 0.000 0.785 202 H N -1.083 118.085 119.070 0.165 0.000 2.671 202 H HA 0.191 4.748 4.556 0.001 0.000 0.372 202 H C 0.081 175.546 175.328 0.228 0.000 1.227 202 H CA 0.696 56.823 56.048 0.133 0.000 1.426 202 H CB 0.264 30.094 29.762 0.114 0.000 1.480 202 H HN -0.076 nan 8.280 nan 0.000 0.611 203 T N -1.726 113.018 114.554 0.318 0.000 3.296 203 T HA 0.449 4.800 4.350 0.001 0.000 0.285 203 T C 1.481 176.348 174.700 0.278 0.000 1.014 203 T CA -0.139 62.104 62.100 0.239 0.000 0.920 203 T CB 0.005 68.890 68.868 0.029 0.000 1.143 203 T HN 0.705 nan 8.240 nan 0.000 0.522 204 A N 1.301 124.409 122.820 0.481 0.000 1.877 204 A HA 0.117 4.438 4.320 0.001 0.000 0.216 204 A C 1.633 179.216 177.584 -0.001 0.000 1.186 204 A CA 1.146 53.263 52.037 0.134 0.000 0.620 204 A CB -0.958 18.122 19.000 0.134 0.000 0.822 204 A HN 0.514 nan 8.150 nan 0.000 0.443 205 F N -0.196 119.972 119.950 0.364 0.000 2.234 205 F HA -0.133 4.395 4.527 0.001 0.000 0.299 205 F C 2.651 178.468 175.800 0.029 0.000 1.087 205 F CA 1.625 59.775 58.000 0.250 0.000 1.340 205 F CB -0.448 38.771 39.000 0.364 0.000 1.031 205 F HN 0.198 nan 8.300 nan 0.000 0.500 206 Q N 0.047 119.999 119.800 0.252 0.000 2.050 206 Q HA -0.252 4.089 4.340 0.001 0.000 0.202 206 Q C 2.232 178.307 176.000 0.126 0.000 0.980 206 Q CA 1.781 57.571 55.803 -0.022 0.000 0.840 206 Q CB -0.523 27.931 28.738 -0.473 0.000 0.898 206 Q HN 0.476 nan 8.270 nan 0.000 0.424 207 Q N -0.921 118.921 119.800 0.070 0.000 2.084 207 Q HA -0.235 4.106 4.340 0.001 0.000 0.202 207 Q C 1.842 177.891 176.000 0.082 0.000 0.978 207 Q CA 1.412 57.255 55.803 0.067 0.000 0.844 207 Q CB -0.208 28.507 28.738 -0.039 0.000 0.898 207 Q HN 0.493 nan 8.270 nan 0.000 0.426 208 Y N 0.013 120.202 120.300 -0.186 0.000 2.145 208 Y HA -0.267 4.284 4.550 0.001 0.000 0.286 208 Y C 1.845 177.727 175.900 -0.029 0.000 1.145 208 Y CA 1.852 59.817 58.100 -0.226 0.000 1.148 208 Y CB -0.501 37.742 38.460 -0.362 0.000 0.981 208 Y HN 0.267 nan 8.280 nan 0.000 0.507 209 F N -0.554 119.380 119.950 -0.028 0.000 2.186 209 F HA -0.201 4.327 4.527 0.001 0.000 0.299 209 F C 2.285 178.124 175.800 0.065 0.000 1.090 209 F CA 1.583 59.559 58.000 -0.038 0.000 1.307 209 F CB -1.157 37.889 39.000 0.076 0.000 1.019 209 F HN 0.221 nan 8.300 nan 0.000 0.489 210 Y N 1.400 121.744 120.300 0.073 0.000 2.128 210 Y HA -0.244 4.307 4.550 0.001 0.000 0.284 210 Y C 2.379 178.144 175.900 -0.225 0.000 1.154 210 Y CA 2.297 60.377 58.100 -0.034 0.000 1.149 210 Y CB -0.581 37.949 38.460 0.118 0.000 0.976 210 Y HN 0.040 nan 8.280 nan 0.000 0.505 211 E N 0.602 120.650 120.200 -0.253 0.000 2.153 211 E HA -0.236 4.115 4.350 0.001 0.000 0.194 211 E C 2.136 178.439 176.600 -0.496 0.000 0.988 211 E CA 1.298 57.473 56.400 -0.374 0.000 0.811 211 E CB -0.292 29.277 29.700 -0.219 0.000 0.746 211 E HN 0.543 nan 8.360 nan 0.000 0.466 212 K N 0.765 120.836 120.400 -0.547 0.000 2.026 212 K HA -0.119 4.202 4.320 0.001 0.000 0.208 212 K C 2.132 178.445 176.600 -0.479 0.000 1.048 212 K CA 1.204 57.187 56.287 -0.508 0.000 0.929 212 K CB 0.084 32.276 32.500 -0.513 0.000 0.713 212 K HN -0.079 nan 8.250 nan 0.000 0.439 213 V N 1.772 121.298 119.914 -0.648 0.000 2.295 213 V HA -0.240 3.881 4.120 0.001 0.000 0.246 213 V C 2.442 178.280 176.094 -0.426 0.000 1.049 213 V CA 1.949 63.940 62.300 -0.514 0.000 1.024 213 V CB -0.518 30.954 31.823 -0.584 0.000 0.648 213 V HN 0.411 nan 8.190 nan 0.000 0.447 214 K N 0.253 120.244 120.400 -0.682 0.000 2.063 214 K HA -0.241 4.080 4.320 0.001 0.000 0.208 214 K C 2.008 178.175 176.600 -0.721 0.000 1.048 214 K CA 1.926 57.753 56.287 -0.766 0.000 0.928 214 K CB -0.182 31.766 32.500 -0.921 0.000 0.713 214 K HN 0.440 nan 8.250 nan 0.000 0.442 215 N N 0.120 118.517 118.700 -0.505 0.000 2.188 215 N HA -0.174 4.567 4.740 0.001 0.000 0.184 215 N C 1.611 177.016 175.510 -0.175 0.000 1.018 215 N CA 1.054 53.918 53.050 -0.309 0.000 0.858 215 N CB -0.568 37.791 38.487 -0.214 0.000 0.989 215 N HN 0.315 nan 8.380 nan 0.000 0.426 216 Y N 1.952 122.095 120.300 -0.262 0.000 2.081 216 Y HA -0.247 4.303 4.550 0.001 0.000 0.280 216 Y C 2.405 178.221 175.900 -0.140 0.000 1.163 216 Y CA 1.959 59.942 58.100 -0.195 0.000 1.135 216 Y CB -0.236 38.085 38.460 -0.231 0.000 0.970 216 Y HN -0.080 nan 8.280 nan 0.000 0.498 217 K N -1.109 119.086 120.400 -0.343 0.000 2.057 217 K HA -0.200 4.120 4.320 0.001 0.000 0.207 217 K C 1.915 178.443 176.600 -0.121 0.000 1.049 217 K CA 1.592 57.688 56.287 -0.318 0.000 0.931 217 K CB -0.424 32.009 32.500 -0.113 0.000 0.714 217 K HN 0.342 nan 8.250 nan 0.000 0.440 218 Y N 0.781 120.938 120.300 -0.239 0.000 2.224 218 Y HA -0.181 4.369 4.550 0.001 0.000 0.289 218 Y C 2.736 178.520 175.900 -0.193 0.000 1.146 218 Y CA 1.221 59.213 58.100 -0.179 0.000 1.182 218 Y CB -1.022 37.356 38.460 -0.137 0.000 0.983 218 Y HN 0.228 nan 8.280 nan 0.000 0.524 219 S N -0.273 115.389 115.700 -0.064 0.000 2.399 219 S HA -0.146 4.325 4.470 0.001 0.000 0.231 219 S C 1.965 176.464 174.600 -0.168 0.000 1.022 219 S CA 0.844 58.976 58.200 -0.114 0.000 0.983 219 S CB -0.938 62.183 63.200 -0.133 0.000 0.803 219 S HN 0.467 nan 8.310 nan 0.000 0.480 220 L N 1.530 122.592 121.223 -0.268 0.000 2.456 220 L HA 0.079 4.420 4.340 0.001 0.000 0.224 220 L C 1.217 177.998 176.870 -0.148 0.000 1.148 220 L CA 0.818 55.509 54.840 -0.248 0.000 0.825 220 L CB -0.402 41.451 42.059 -0.343 0.000 0.937 220 L HN 0.684 nan 8.230 nan 0.000 0.450 221 E N 0.000 120.127 120.200 -0.122 0.000 2.725 221 E HA 0.000 4.351 4.350 0.001 0.000 0.291 221 E CA 0.000 56.340 56.400 -0.100 0.000 0.976 221 E CB 0.000 29.642 29.700 -0.097 0.000 0.812 221 E HN 0.000 nan 8.360 nan 0.000 0.440