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 1o22_1_A DATA FIRST_RESID 6 DATA SEQUENCE ILEILYYKKG KEFGILEKKX KEIFNETGVS LEPVNSELIG RIFLKISVLE DATA SEQUENCE EGEEVPSFAI KALTPKENAV DLPLGDWTDL KNVFVEEIDY LDSYGDXKIL DATA SEQUENCE SEKNWYKIYV PYSSVKKKNR NELVEEFXKY FFESKGWNPG EYTFSVQEI 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.133 176.117 0.027 0.000 1.063 6 I CA 0.000 61.325 61.300 0.042 0.000 1.566 6 I CB 0.000 38.068 38.000 0.113 0.000 1.214 7 L N 5.404 126.624 121.223 -0.005 0.000 2.329 7 L HA 0.586 4.724 4.340 -0.337 0.000 0.279 7 L C -0.396 176.443 176.870 -0.052 0.000 1.014 7 L CA -0.558 54.263 54.840 -0.033 0.000 0.814 7 L CB 1.711 43.721 42.059 -0.083 0.000 1.257 7 L HN 0.555 nan 8.230 nan 0.000 0.424 8 E N 3.982 124.144 120.200 -0.064 0.000 2.134 8 E HA 0.475 4.623 4.350 -0.337 0.000 0.278 8 E C -1.250 175.203 176.600 -0.245 0.000 0.959 8 E CA -0.525 55.739 56.400 -0.227 0.000 0.783 8 E CB 1.138 30.774 29.700 -0.108 0.000 1.095 8 E HN 0.478 nan 8.360 nan 0.000 0.399 9 I N 6.026 126.377 120.570 -0.366 0.000 2.362 9 I HA 0.269 4.236 4.170 -0.337 0.000 0.289 9 I C -0.560 175.389 176.117 -0.281 0.000 0.994 9 I CA -0.790 60.364 61.300 -0.244 0.000 1.158 9 I CB 1.245 39.080 38.000 -0.275 0.000 1.315 9 I HN 0.427 nan 8.210 nan 0.000 0.451 10 L N 7.418 128.532 121.223 -0.183 0.000 2.296 10 L HA 0.478 4.616 4.340 -0.337 0.000 0.286 10 L C -0.793 175.867 176.870 -0.351 0.000 1.023 10 L CA -0.887 53.735 54.840 -0.364 0.000 0.812 10 L CB 0.931 42.803 42.059 -0.312 0.000 1.223 10 L HN 0.501 nan 8.230 nan 0.000 0.421 11 Y N 1.503 121.517 120.300 -0.477 0.000 2.509 11 Y HA 0.783 5.127 4.550 -0.344 0.000 0.341 11 Y C -1.404 174.236 175.900 -0.433 0.000 1.038 11 Y CA -1.477 56.519 58.100 -0.173 0.000 1.089 11 Y CB 1.161 39.730 38.460 0.182 0.000 1.241 11 Y HN 0.309 nan 8.280 nan 0.000 0.468 12 Y N 0.645 121.230 120.300 0.476 0.000 2.441 12 Y HA 0.346 4.697 4.550 -0.331 0.000 0.334 12 Y C -0.453 175.658 175.900 0.352 0.000 1.061 12 Y CA -1.558 56.733 58.100 0.318 0.000 1.032 12 Y CB 2.056 40.644 38.460 0.212 0.000 1.266 12 Y HN 0.641 nan 8.280 nan 0.000 0.441 13 K N 3.581 124.174 120.400 0.322 0.000 2.436 13 K HA 0.113 4.231 4.320 -0.337 0.000 0.282 13 K C -0.333 176.222 176.600 -0.074 0.000 1.044 13 K CA -0.185 55.972 56.287 -0.217 0.000 1.028 13 K CB 0.417 32.750 32.500 -0.278 0.000 0.919 13 K HN 0.600 nan 8.250 nan 0.000 0.474 14 K N 2.112 122.406 120.400 -0.177 0.000 2.527 14 K HA -0.095 4.023 4.320 -0.337 0.000 0.278 14 K C 1.025 177.557 176.600 -0.112 0.000 0.981 14 K CA 1.135 57.364 56.287 -0.096 0.000 1.009 14 K CB 0.266 32.697 32.500 -0.114 0.000 0.895 14 K HN 0.958 nan 8.250 nan 0.000 0.493 15 G N 2.108 110.855 108.800 -0.088 0.000 2.284 15 G HA2 -0.351 3.407 3.960 -0.337 0.000 0.247 15 G HA3 -0.351 3.407 3.960 -0.337 0.000 0.247 15 G C 0.129 174.936 174.900 -0.155 0.000 1.012 15 G CA 0.378 45.412 45.100 -0.110 0.000 0.618 15 G HN 0.556 nan 8.290 nan 0.000 0.521 16 K N 1.395 121.679 120.400 -0.193 0.000 2.322 16 K HA 0.408 4.526 4.320 -0.337 0.000 0.283 16 K C -0.264 176.000 176.600 -0.558 0.000 1.042 16 K CA -0.172 55.881 56.287 -0.389 0.000 0.958 16 K CB 0.343 32.570 32.500 -0.456 0.000 0.984 16 K HN 0.129 nan 8.250 nan 0.000 0.473 17 E N 3.642 123.510 120.200 -0.554 0.000 2.191 17 E HA 0.153 4.301 4.350 -0.337 0.000 0.278 17 E C -0.391 175.843 176.600 -0.610 0.000 0.972 17 E CA -0.242 55.904 56.400 -0.425 0.000 0.804 17 E CB 0.828 30.398 29.700 -0.216 0.000 1.110 17 E HN 0.547 nan 8.360 nan 0.000 0.394 18 F N -0.118 119.801 119.950 -0.052 0.000 2.688 18 F HA 0.231 4.559 4.527 -0.333 0.000 0.310 18 F C 1.832 177.616 175.800 -0.027 0.000 1.098 18 F CA -0.242 57.741 58.000 -0.029 0.000 1.228 18 F CB 0.526 39.515 39.000 -0.019 0.000 1.042 18 F HN 0.591 nan 8.300 nan 0.000 0.557 19 G N 1.011 109.855 108.800 0.074 0.000 2.418 19 G HA2 -0.238 3.520 3.960 -0.337 0.000 0.217 19 G HA3 -0.238 3.520 3.960 -0.337 0.000 0.217 19 G C 1.869 176.793 174.900 0.041 0.000 1.158 19 G CA 1.371 46.499 45.100 0.047 0.000 0.771 19 G HN 0.302 nan 8.290 nan 0.000 0.545 20 I N 0.341 120.925 120.570 0.023 0.000 2.546 20 I HA 0.310 4.278 4.170 -0.337 0.000 0.255 20 I C 2.554 178.699 176.117 0.047 0.000 1.163 20 I CA 1.730 63.043 61.300 0.023 0.000 1.457 20 I CB -0.823 37.178 38.000 0.002 0.000 1.092 20 I HN 0.249 nan 8.210 nan 0.000 0.434 21 L N 0.401 121.672 121.223 0.080 0.000 1.994 21 L HA -0.220 3.918 4.340 -0.337 0.000 0.208 21 L C 2.535 179.458 176.870 0.089 0.000 1.071 21 L CA 2.608 57.513 54.840 0.108 0.000 0.745 21 L CB -0.898 41.282 42.059 0.202 0.000 0.892 21 L HN 0.593 nan 8.230 nan 0.000 0.431 22 E N -0.555 119.700 120.200 0.092 0.000 2.118 22 E HA -0.297 3.850 4.350 -0.337 0.000 0.195 22 E C 2.137 178.767 176.600 0.050 0.000 0.992 22 E CA 1.533 57.969 56.400 0.061 0.000 0.804 22 E CB -0.162 29.570 29.700 0.055 0.000 0.741 22 E HN 0.470 nan 8.360 nan 0.000 0.458 23 K N 1.422 121.851 120.400 0.048 0.000 2.057 23 K HA -0.072 4.046 4.320 -0.337 0.000 0.206 23 K C 0.654 177.283 176.600 0.049 0.000 1.050 23 K CA 0.831 57.144 56.287 0.043 0.000 0.935 23 K CB 0.218 32.737 32.500 0.032 0.000 0.715 23 K HN -0.124 nan 8.250 nan 0.000 0.439 27 E N 1.260 121.519 120.200 0.099 0.000 2.058 27 E HA -0.166 3.982 4.350 -0.337 0.000 0.194 27 E C 1.712 178.357 176.600 0.075 0.000 0.997 27 E CA 1.987 58.431 56.400 0.073 0.000 0.801 27 E CB -0.065 29.666 29.700 0.050 0.000 0.746 27 E HN 0.370 nan 8.360 nan 0.000 0.450 28 I N 0.313 120.938 120.570 0.093 0.000 2.226 28 I HA -0.244 3.724 4.170 -0.337 0.000 0.245 28 I C 2.269 178.458 176.117 0.119 0.000 1.100 28 I CA 0.758 62.111 61.300 0.089 0.000 1.374 28 I CB -0.209 37.845 38.000 0.091 0.000 1.057 28 I HN 0.088 nan 8.210 nan 0.000 0.413 29 F N 2.389 122.350 119.950 0.018 0.000 2.126 29 F HA -0.234 4.092 4.527 -0.335 0.000 0.299 29 F C 2.241 178.050 175.800 0.015 0.000 1.096 29 F CA 1.692 59.703 58.000 0.017 0.000 1.255 29 F CB -0.448 38.563 39.000 0.018 0.000 0.997 29 F HN 0.088 nan 8.300 nan 0.000 0.479 30 N N 0.280 118.936 118.700 -0.075 0.000 2.331 30 N HA -0.140 4.398 4.740 -0.337 0.000 0.180 30 N C 1.824 177.241 175.510 -0.155 0.000 1.019 30 N CA 1.241 54.187 53.050 -0.173 0.000 0.881 30 N CB -0.316 38.158 38.487 -0.023 0.000 0.972 30 N HN 0.600 nan 8.380 nan 0.000 0.435 31 E N -0.123 120.022 120.200 -0.090 0.000 2.099 31 E HA -0.044 4.103 4.350 -0.337 0.000 0.191 31 E C 1.478 178.033 176.600 -0.075 0.000 0.962 31 E CA 1.211 57.573 56.400 -0.063 0.000 0.826 31 E CB 0.122 29.810 29.700 -0.021 0.000 0.788 31 E HN 0.342 nan 8.360 nan 0.000 0.461 32 T N -3.591 110.923 114.554 -0.067 0.000 3.037 32 T HA 0.262 4.410 4.350 -0.337 0.000 0.252 32 T C 1.504 176.156 174.700 -0.081 0.000 1.073 32 T CA 0.667 62.740 62.100 -0.046 0.000 1.091 32 T CB 0.582 69.453 68.868 0.005 0.000 0.935 32 T HN 0.353 nan 8.240 nan 0.000 0.488 33 G N 0.770 109.452 108.800 -0.196 0.000 2.162 33 G HA2 -0.207 3.551 3.960 -0.337 0.000 0.260 33 G HA3 -0.207 3.551 3.960 -0.337 0.000 0.260 33 G C 0.015 174.942 174.900 0.045 0.000 0.976 33 G CA 0.093 45.027 45.100 -0.277 0.000 0.655 33 G HN 0.770 nan 8.290 nan 0.000 0.533 34 V N 1.040 121.048 119.914 0.156 0.000 2.370 34 V HA 0.676 4.594 4.120 -0.337 0.000 0.283 34 V C 0.639 176.933 176.094 0.335 0.000 1.023 34 V CA 0.038 62.471 62.300 0.222 0.000 0.857 34 V CB 1.684 33.576 31.823 0.116 0.000 0.985 34 V HN 0.491 nan 8.190 nan 0.000 0.443 35 S N 6.370 122.240 115.700 0.283 0.000 2.465 35 S HA 0.633 4.901 4.470 -0.337 0.000 0.279 35 S C -0.586 174.051 174.600 0.062 0.000 1.201 35 S CA -0.505 57.756 58.200 0.102 0.000 1.053 35 S CB 0.065 63.187 63.200 -0.130 0.000 0.953 35 S HN 0.544 nan 8.310 nan 0.000 0.488 36 L N 4.624 125.879 121.223 0.053 0.000 2.317 36 L HA 0.651 4.789 4.340 -0.337 0.000 0.281 36 L C 0.209 177.091 176.870 0.020 0.000 1.024 36 L CA -0.636 54.231 54.840 0.045 0.000 0.810 36 L CB 1.405 43.499 42.059 0.057 0.000 1.240 36 L HN 0.557 nan 8.230 nan 0.000 0.427 37 E N 2.193 122.405 120.200 0.020 0.000 2.288 37 E HA 0.465 4.613 4.350 -0.337 0.000 0.268 37 E C -2.342 174.265 176.600 0.011 0.000 0.885 37 E CA -1.800 54.603 56.400 0.004 0.000 0.767 37 E CB 1.895 31.596 29.700 0.002 0.000 1.220 37 E HN 0.353 nan 8.360 nan 0.000 0.427 38 P HA 0.070 nan 4.420 nan 0.000 0.268 38 P C -0.555 176.750 177.300 0.009 0.000 1.204 38 P CA -0.230 62.868 63.100 -0.005 0.000 0.768 38 P CB 0.405 32.071 31.700 -0.056 0.000 0.842 39 V N 3.768 123.706 119.914 0.039 0.000 2.572 39 V HA -0.012 3.906 4.120 -0.337 0.000 0.291 39 V C 0.759 176.898 176.094 0.074 0.000 1.039 39 V CA -0.307 62.032 62.300 0.065 0.000 1.055 39 V CB -0.098 31.772 31.823 0.078 0.000 0.969 39 V HN 0.554 nan 8.190 nan 0.000 0.482 40 N N 3.330 122.093 118.700 0.105 0.000 2.357 40 N HA 0.176 4.714 4.740 -0.337 0.000 0.257 40 N C 0.090 175.752 175.510 0.253 0.000 1.250 40 N CA 0.315 53.469 53.050 0.173 0.000 0.862 40 N CB 0.546 39.193 38.487 0.267 0.000 1.066 40 N HN 1.009 nan 8.380 nan 0.000 0.468 41 S N 0.086 115.956 115.700 0.284 0.000 2.776 41 S HA 0.292 4.560 4.470 -0.337 0.000 0.292 41 S C 0.787 175.491 174.600 0.173 0.000 1.187 41 S CA -0.785 57.574 58.200 0.265 0.000 0.834 41 S CB 1.282 64.563 63.200 0.135 0.000 1.199 41 S HN 0.493 nan 8.310 nan 0.000 0.514 42 E N 0.609 120.710 120.200 -0.164 0.000 2.338 42 E HA -0.069 4.079 4.350 -0.337 0.000 0.197 42 E C 1.287 177.732 176.600 -0.259 0.000 1.007 42 E CA 1.027 56.901 56.400 -0.877 0.000 0.849 42 E CB -0.564 28.568 29.700 -0.946 0.000 0.774 42 E HN 0.706 nan 8.360 nan 0.000 0.506 43 L N -0.033 121.186 121.223 -0.007 0.000 2.298 43 L HA 0.381 4.519 4.340 -0.337 0.000 0.209 43 L C 1.470 178.482 176.870 0.238 0.000 1.084 43 L CA 0.342 55.258 54.840 0.127 0.000 0.816 43 L CB 0.296 42.442 42.059 0.144 0.000 0.967 43 L HN 0.074 nan 8.230 nan 0.000 0.460 44 I N -1.157 119.443 120.570 0.050 0.000 2.800 44 I HA 0.592 4.560 4.170 -0.337 0.000 0.294 44 I C -1.268 174.460 176.117 -0.647 0.000 1.538 44 I CA -0.461 60.635 61.300 -0.341 0.000 1.010 44 I CB 2.208 40.027 38.000 -0.302 0.000 1.381 44 I HN -0.011 nan 8.210 nan 0.000 0.462 45 G N 4.510 112.543 108.800 -1.279 0.000 2.506 45 G HA2 0.544 4.302 3.960 -0.337 0.000 0.292 45 G HA3 0.544 4.302 3.960 -0.337 0.000 0.292 45 G C -2.254 172.197 174.900 -0.748 0.000 1.425 45 G CA -0.911 43.670 45.100 -0.865 0.000 0.788 45 G HN 0.715 nan 8.290 nan 0.000 0.490 46 R N -0.192 120.081 120.500 -0.378 0.000 2.532 46 R HA 0.710 4.848 4.340 -0.337 0.000 0.297 46 R C -0.583 175.446 176.300 -0.451 0.000 0.984 46 R CA -0.760 55.080 56.100 -0.434 0.000 0.884 46 R CB 1.284 31.331 30.300 -0.423 0.000 1.182 46 R HN 0.798 nan 8.270 nan 0.000 0.442 47 I N -0.147 120.061 120.570 -0.603 0.000 2.892 47 I HA 0.638 4.605 4.170 -0.337 0.000 0.306 47 I C -1.468 174.069 176.117 -0.967 0.000 1.078 47 I CA -1.143 59.791 61.300 -0.609 0.000 1.032 47 I CB 2.151 39.942 38.000 -0.348 0.000 1.229 47 I HN 0.359 nan 8.210 nan 0.000 0.435 48 F N 4.001 123.650 119.950 -0.502 0.000 2.482 48 F HA 0.708 5.035 4.527 -0.332 0.000 0.331 48 F C -0.584 175.028 175.800 -0.313 0.000 1.115 48 F CA -0.780 56.858 58.000 -0.604 0.000 0.955 48 F CB 2.021 40.181 39.000 -1.401 0.000 1.136 48 F HN 0.342 nan 8.300 nan 0.000 0.452 49 L N 3.859 124.998 121.223 -0.141 0.000 2.385 49 L HA 0.664 4.802 4.340 -0.337 0.000 0.273 49 L C -1.119 175.662 176.870 -0.148 0.000 0.990 49 L CA -0.685 54.010 54.840 -0.242 0.000 0.821 49 L CB 1.573 43.320 42.059 -0.520 0.000 1.279 49 L HN 0.557 nan 8.230 nan 0.000 0.412 50 K N 5.032 125.349 120.400 -0.138 0.000 2.292 50 K HA 0.694 4.812 4.320 -0.337 0.000 0.257 50 K C -1.556 174.903 176.600 -0.235 0.000 0.940 50 K CA -0.290 55.918 56.287 -0.131 0.000 0.811 50 K CB 1.147 33.612 32.500 -0.059 0.000 1.120 50 K HN 0.644 nan 8.250 nan 0.000 0.428 51 I N 3.044 123.494 120.570 -0.200 0.000 2.354 51 I HA 0.305 4.273 4.170 -0.337 0.000 0.292 51 I C -0.544 175.465 176.117 -0.180 0.000 0.989 51 I CA -0.681 60.490 61.300 -0.214 0.000 1.188 51 I CB 2.026 39.938 38.000 -0.147 0.000 1.342 51 I HN 0.518 nan 8.210 nan 0.000 0.457 52 S N 5.069 120.625 115.700 -0.240 0.000 2.473 52 S HA 0.526 4.794 4.470 -0.337 0.000 0.307 52 S C -0.304 174.288 174.600 -0.013 0.000 1.094 52 S CA -0.636 57.494 58.200 -0.117 0.000 1.070 52 S CB 2.027 65.149 63.200 -0.131 0.000 1.019 52 S HN 0.284 nan 8.310 nan 0.000 0.480 53 V N 4.635 124.575 119.914 0.044 0.000 2.407 53 V HA 0.369 4.287 4.120 -0.337 0.000 0.278 53 V C -0.143 176.032 176.094 0.136 0.000 1.037 53 V CA -0.681 61.679 62.300 0.101 0.000 0.900 53 V CB 0.904 32.796 31.823 0.116 0.000 0.983 53 V HN 0.715 nan 8.190 nan 0.000 0.459 54 L N 4.251 125.579 121.223 0.174 0.000 2.371 54 L HA 0.392 4.530 4.340 -0.337 0.000 0.272 54 L C 0.780 177.755 176.870 0.174 0.000 1.124 54 L CA -0.116 54.839 54.840 0.191 0.000 0.816 54 L CB 0.444 42.632 42.059 0.214 0.000 1.129 54 L HN 0.602 nan 8.230 nan 0.000 0.448 55 E N 1.509 121.790 120.200 0.136 0.000 2.392 55 E HA 0.028 4.176 4.350 -0.337 0.000 0.259 55 E C -0.284 176.359 176.600 0.073 0.000 1.108 55 E CA -0.373 56.052 56.400 0.043 0.000 0.916 55 E CB 0.711 30.422 29.700 0.018 0.000 0.989 55 E HN 0.493 nan 8.360 nan 0.000 0.432 56 E N -0.151 120.051 120.200 0.003 0.000 2.452 56 E HA 0.017 4.165 4.350 -0.337 0.000 0.261 56 E C 0.544 177.166 176.600 0.037 0.000 0.987 56 E CA 0.840 57.293 56.400 0.089 0.000 0.926 56 E CB 0.139 29.885 29.700 0.076 0.000 0.934 56 E HN 0.696 nan 8.360 nan 0.000 0.452 57 G N 3.414 112.236 108.800 0.037 0.000 2.159 57 G HA2 -0.290 3.468 3.960 -0.337 0.000 0.256 57 G HA3 -0.290 3.468 3.960 -0.337 0.000 0.256 57 G C -0.275 174.589 174.900 -0.060 0.000 0.977 57 G CA 0.418 45.508 45.100 -0.016 0.000 0.652 57 G HN 0.582 nan 8.290 nan 0.000 0.531 58 E N 0.532 120.729 120.200 -0.005 0.000 2.171 58 E HA 0.438 4.586 4.350 -0.337 0.000 0.271 58 E C -0.158 176.478 176.600 0.060 0.000 0.916 58 E CA -0.694 55.703 56.400 -0.006 0.000 0.774 58 E CB 1.452 31.255 29.700 0.171 0.000 1.128 58 E HN 0.489 nan 8.360 nan 0.000 0.403 59 E N 1.418 121.633 120.200 0.025 0.000 2.383 59 E HA 0.102 4.250 4.350 -0.337 0.000 0.264 59 E C 0.085 176.784 176.600 0.165 0.000 1.050 59 E CA -0.444 56.003 56.400 0.078 0.000 0.896 59 E CB 0.999 30.724 29.700 0.042 0.000 0.982 59 E HN 0.300 nan 8.360 nan 0.000 0.424 60 V N 0.864 120.844 119.914 0.109 0.000 2.843 60 V HA 0.216 4.134 4.120 -0.337 0.000 0.305 60 V C -1.950 174.168 176.094 0.040 0.000 1.065 60 V CA -1.602 60.746 62.300 0.080 0.000 1.116 60 V CB -0.019 31.834 31.823 0.050 0.000 0.968 60 V HN 0.559 nan 8.190 nan 0.000 0.487 61 P HA 0.319 nan 4.420 nan 0.000 0.275 61 P C 0.173 177.389 177.300 -0.139 0.000 1.228 61 P CA -0.254 62.778 63.100 -0.114 0.000 0.786 61 P CB 1.552 33.039 31.700 -0.356 0.000 0.927 62 S N 0.637 116.284 115.700 -0.087 0.000 2.497 62 S HA 0.249 4.517 4.470 -0.337 0.000 0.221 62 S C 0.077 174.366 174.600 -0.518 0.000 1.037 62 S CA 0.352 58.388 58.200 -0.274 0.000 0.920 62 S CB -0.152 62.981 63.200 -0.111 0.000 0.800 62 S HN 0.411 nan 8.310 nan 0.000 0.505 63 F N 0.722 120.690 119.950 0.030 0.000 2.576 63 F HA 0.711 5.033 4.527 -0.341 0.000 0.313 63 F C -0.124 175.655 175.800 -0.035 0.000 1.078 63 F CA -1.219 56.810 58.000 0.048 0.000 0.921 63 F CB 1.431 40.482 39.000 0.085 0.000 1.232 63 F HN -0.090 nan 8.300 nan 0.000 0.459 64 A N 3.566 126.483 122.820 0.162 0.000 2.288 64 A HA 0.829 4.947 4.320 -0.337 0.000 0.320 64 A C -0.848 176.787 177.584 0.084 0.000 1.217 64 A CA -0.507 51.567 52.037 0.061 0.000 0.840 64 A CB 0.284 19.302 19.000 0.029 0.000 1.179 64 A HN 0.709 nan 8.150 nan 0.000 0.504 65 I N 2.270 122.861 120.570 0.035 0.000 2.378 65 I HA 0.270 4.238 4.170 -0.337 0.000 0.291 65 I C -0.074 176.041 176.117 -0.002 0.000 0.992 65 I CA -0.415 60.892 61.300 0.012 0.000 1.154 65 I CB 1.964 39.959 38.000 -0.009 0.000 1.315 65 I HN 0.575 nan 8.210 nan 0.000 0.448 66 K N 5.760 126.160 120.400 -0.000 0.000 2.267 66 K HA 0.686 4.804 4.320 -0.337 0.000 0.282 66 K C -0.497 176.109 176.600 0.009 0.000 1.078 66 K CA -0.317 55.972 56.287 0.004 0.000 0.903 66 K CB 1.531 34.038 32.500 0.011 0.000 1.111 66 K HN 0.698 nan 8.250 nan 0.000 0.475 67 A N 4.006 126.835 122.820 0.015 0.000 2.337 67 A HA 0.733 4.851 4.320 -0.337 0.000 0.331 67 A C -0.878 176.748 177.584 0.071 0.000 1.137 67 A CA -0.843 51.216 52.037 0.036 0.000 0.807 67 A CB 0.736 19.743 19.000 0.012 0.000 1.250 67 A HN 0.652 nan 8.150 nan 0.000 0.468 68 L N 0.614 121.915 121.223 0.130 0.000 2.362 68 L HA 0.683 4.821 4.340 -0.337 0.000 0.271 68 L C 0.154 177.074 176.870 0.084 0.000 1.002 68 L CA -0.516 54.383 54.840 0.098 0.000 0.818 68 L CB 2.338 44.462 42.059 0.108 0.000 1.298 68 L HN 0.710 nan 8.230 nan 0.000 0.420 69 T N 1.048 115.625 114.554 0.039 0.000 2.856 69 T HA 0.535 4.682 4.350 -0.337 0.000 0.283 69 T C -1.770 172.933 174.700 0.006 0.000 1.008 69 T CA -1.389 60.727 62.100 0.027 0.000 0.997 69 T CB 1.536 70.415 68.868 0.018 0.000 0.992 69 T HN 0.540 nan 8.240 nan 0.000 0.454 70 P HA 0.193 nan 4.420 nan 0.000 0.249 70 P C 0.040 177.335 177.300 -0.009 0.000 1.229 70 P CA -0.061 63.031 63.100 -0.013 0.000 0.788 70 P CB 0.239 31.930 31.700 -0.015 0.000 1.072 71 K N 1.183 121.582 120.400 -0.003 0.000 2.489 71 K HA -0.007 4.111 4.320 -0.337 0.000 0.278 71 K C 0.778 177.373 176.600 -0.007 0.000 1.000 71 K CA 0.457 56.741 56.287 -0.004 0.000 1.012 71 K CB 0.675 33.175 32.500 -0.000 0.000 0.903 71 K HN 0.181 nan 8.250 nan 0.000 0.485 72 E N 1.383 121.578 120.200 -0.008 0.000 2.478 72 E HA -0.074 4.074 4.350 -0.337 0.000 0.194 72 E C -0.243 176.352 176.600 -0.009 0.000 1.045 72 E CA 0.138 56.532 56.400 -0.010 0.000 0.868 72 E CB 0.150 29.844 29.700 -0.010 0.000 0.885 72 E HN 0.547 nan 8.360 nan 0.000 0.505 73 N N -1.703 116.993 118.700 -0.007 0.000 2.321 73 N HA 0.395 4.933 4.740 -0.337 0.000 0.290 73 N C -0.546 174.960 175.510 -0.006 0.000 1.212 73 N CA -0.737 52.308 53.050 -0.007 0.000 0.767 73 N CB 1.518 40.001 38.487 -0.006 0.000 1.494 73 N HN -0.141 nan 8.380 nan 0.000 0.479 74 A N 0.026 122.842 122.820 -0.007 0.000 2.535 74 A HA 0.234 4.352 4.320 -0.337 0.000 0.273 74 A C 1.272 178.852 177.584 -0.006 0.000 1.267 74 A CA 0.123 52.156 52.037 -0.007 0.000 0.940 74 A CB -0.789 18.204 19.000 -0.011 0.000 1.101 74 A HN 0.834 nan 8.150 nan 0.000 0.521 75 V N -1.407 118.504 119.914 -0.004 0.000 3.141 75 V HA -0.102 3.816 4.120 -0.337 0.000 0.265 75 V C 1.307 177.401 176.094 -0.001 0.000 1.126 75 V CA 2.004 64.302 62.300 -0.003 0.000 1.141 75 V CB -0.557 31.264 31.823 -0.003 0.000 0.743 75 V HN 0.580 nan 8.190 nan 0.000 0.492 76 D N 0.168 120.569 120.400 0.000 0.000 2.339 76 D HA 0.090 4.528 4.640 -0.337 0.000 0.217 76 D C 0.565 176.867 176.300 0.003 0.000 1.050 76 D CA -0.017 53.985 54.000 0.003 0.000 0.856 76 D CB -0.267 40.535 40.800 0.005 0.000 0.922 76 D HN 0.532 nan 8.370 nan 0.000 0.518 77 L N 2.042 123.264 121.223 -0.001 0.000 2.272 77 L HA 0.419 4.557 4.340 -0.337 0.000 0.289 77 L C -2.114 174.751 176.870 -0.008 0.000 1.032 77 L CA -1.894 52.943 54.840 -0.005 0.000 0.810 77 L CB 1.482 43.535 42.059 -0.010 0.000 1.205 77 L HN -0.161 nan 8.230 nan 0.000 0.422 78 P HA 0.228 nan 4.420 nan 0.000 0.278 78 P C -1.065 176.217 177.300 -0.029 0.000 1.238 78 P CA -0.626 62.466 63.100 -0.012 0.000 0.794 78 P CB 1.884 33.582 31.700 -0.003 0.000 0.955 79 L N 2.085 123.292 121.223 -0.027 0.000 2.282 79 L HA 0.510 4.648 4.340 -0.337 0.000 0.288 79 L C 1.142 177.988 176.870 -0.041 0.000 1.033 79 L CA 0.761 55.579 54.840 -0.037 0.000 0.807 79 L CB 0.260 42.303 42.059 -0.028 0.000 1.209 79 L HN 0.832 nan 8.230 nan 0.000 0.423 80 G N 2.453 111.213 108.800 -0.067 0.000 2.176 80 G HA2 -0.224 3.534 3.960 -0.337 0.000 0.252 80 G HA3 -0.224 3.534 3.960 -0.337 0.000 0.252 80 G C -0.077 174.776 174.900 -0.078 0.000 1.024 80 G CA 0.380 45.436 45.100 -0.073 0.000 0.755 80 G HN 0.671 nan 8.290 nan 0.000 0.507 81 D N -1.592 118.745 120.400 -0.106 0.000 2.559 81 D HA 0.598 5.036 4.640 -0.337 0.000 0.250 81 D C -0.143 176.060 176.300 -0.163 0.000 1.135 81 D CA -0.799 53.166 54.000 -0.058 0.000 0.955 81 D CB 0.901 41.727 40.800 0.043 0.000 1.442 81 D HN 0.074 nan 8.370 nan 0.000 0.471 82 W N 0.363 121.665 121.300 0.003 0.000 2.251 82 W HA 0.506 4.968 4.660 -0.330 0.000 0.329 82 W C 0.895 177.414 176.519 0.001 0.000 1.234 82 W CA 0.063 57.409 57.345 0.002 0.000 1.228 82 W CB 0.886 30.347 29.460 0.001 0.000 1.135 82 W HN 0.061 nan 8.180 nan 0.000 0.576 83 T N 0.693 115.366 114.554 0.198 0.000 2.677 83 T HA 0.227 4.375 4.350 -0.337 0.000 0.305 83 T C -1.997 172.762 174.700 0.098 0.000 1.569 83 T CA -0.795 61.373 62.100 0.114 0.000 0.984 83 T CB 0.930 69.831 68.868 0.056 0.000 1.629 83 T HN 0.208 nan 8.240 nan 0.000 0.494 84 D N 1.815 122.254 120.400 0.064 0.000 2.362 84 D HA 0.523 4.961 4.640 -0.337 0.000 0.247 84 D C -0.609 175.709 176.300 0.031 0.000 1.050 84 D CA -0.243 53.787 54.000 0.049 0.000 0.839 84 D CB 1.662 42.487 40.800 0.041 0.000 1.283 84 D HN 0.383 nan 8.370 nan 0.000 0.477 85 L N 1.614 122.851 121.223 0.024 0.000 2.277 85 L HA 0.430 4.568 4.340 -0.337 0.000 0.284 85 L C 0.706 177.584 176.870 0.014 0.000 1.028 85 L CA -0.794 54.055 54.840 0.015 0.000 0.835 85 L CB 0.667 42.731 42.059 0.009 0.000 1.215 85 L HN 0.287 nan 8.230 nan 0.000 0.425 86 K N 1.836 122.244 120.400 0.014 0.000 2.205 86 K HA 0.249 4.367 4.320 -0.337 0.000 0.279 86 K C 0.544 177.154 176.600 0.016 0.000 1.027 86 K CA -0.405 55.890 56.287 0.013 0.000 0.932 86 K CB 0.545 33.052 32.500 0.012 0.000 1.032 86 K HN 0.718 nan 8.250 nan 0.000 0.466 87 N N -0.408 118.302 118.700 0.017 0.000 2.681 87 N HA -0.164 4.374 4.740 -0.337 0.000 0.259 87 N C -0.382 175.154 175.510 0.042 0.000 1.066 87 N CA 0.896 53.963 53.050 0.027 0.000 0.717 87 N CB -1.565 36.936 38.487 0.024 0.000 0.885 87 N HN 1.165 nan 8.380 nan 0.000 0.547 88 V N -1.542 118.397 119.914 0.043 0.000 2.815 88 V HA 0.743 4.661 4.120 -0.337 0.000 0.314 88 V C 0.256 176.413 176.094 0.104 0.000 1.064 88 V CA -1.229 61.112 62.300 0.069 0.000 0.952 88 V CB 1.656 33.504 31.823 0.040 0.000 1.020 88 V HN 0.206 nan 8.190 nan 0.000 0.439 89 F N 3.220 123.161 119.950 -0.015 0.000 2.421 89 F HA 0.619 4.941 4.527 -0.342 0.000 0.358 89 F C 0.141 175.930 175.800 -0.018 0.000 1.115 89 F CA -0.394 57.596 58.000 -0.016 0.000 1.160 89 F CB 1.081 40.072 39.000 -0.015 0.000 1.123 89 F HN 0.452 nan 8.300 nan 0.000 0.508 90 V N 7.650 127.277 119.914 -0.478 0.000 2.427 90 V HA 0.049 3.966 4.120 -0.337 0.000 0.268 90 V C 0.854 176.666 176.094 -0.471 0.000 1.046 90 V CA 0.162 62.247 62.300 -0.358 0.000 0.970 90 V CB 0.993 32.645 31.823 -0.284 0.000 1.001 90 V HN 0.942 nan 8.190 nan 0.000 0.476 91 E N 3.673 123.787 120.200 -0.145 0.000 2.201 91 E HA 0.131 4.279 4.350 -0.337 0.000 0.193 91 E C 0.214 176.803 176.600 -0.018 0.000 0.957 91 E CA 0.390 56.788 56.400 -0.003 0.000 0.858 91 E CB 0.622 30.422 29.700 0.166 0.000 0.816 91 E HN 0.840 nan 8.360 nan 0.000 0.475 92 E N 0.193 120.380 120.200 -0.022 0.000 2.343 92 E HA 0.443 4.591 4.350 -0.337 0.000 0.278 92 E C -1.193 175.406 176.600 -0.003 0.000 0.910 92 E CA -0.508 55.889 56.400 -0.004 0.000 0.757 92 E CB 2.600 32.311 29.700 0.017 0.000 1.218 92 E HN 0.029 nan 8.360 nan 0.000 0.435 93 I N 1.465 122.046 120.570 0.018 0.000 2.498 93 I HA 0.357 4.325 4.170 -0.337 0.000 0.290 93 I C -0.896 175.308 176.117 0.145 0.000 1.032 93 I CA -0.645 60.694 61.300 0.064 0.000 1.073 93 I CB 1.868 39.867 38.000 -0.003 0.000 1.251 93 I HN 0.289 nan 8.210 nan 0.000 0.426 94 D N 4.556 125.085 120.400 0.215 0.000 2.649 94 D HA 0.198 4.636 4.640 -0.337 0.000 0.249 94 D C -1.401 175.087 176.300 0.313 0.000 1.112 94 D CA -0.416 53.715 54.000 0.219 0.000 0.850 94 D CB 2.835 43.707 40.800 0.119 0.000 1.399 94 D HN 0.278 nan 8.370 nan 0.000 0.503 95 Y N 2.354 122.725 120.300 0.117 0.000 2.316 95 Y HA 0.278 4.625 4.550 -0.338 0.000 0.331 95 Y C -0.642 175.160 175.900 -0.162 0.000 1.083 95 Y CA -0.342 57.647 58.100 -0.185 0.000 1.206 95 Y CB 0.542 38.934 38.460 -0.113 0.000 1.195 95 Y HN 0.253 nan 8.280 nan 0.000 0.497 96 L N 5.956 126.785 121.223 -0.656 0.000 2.371 96 L HA 0.200 4.338 4.340 -0.337 0.000 0.272 96 L C 0.174 176.701 176.870 -0.573 0.000 1.124 96 L CA -0.047 54.528 54.840 -0.442 0.000 0.816 96 L CB 0.355 42.214 42.059 -0.334 0.000 1.129 96 L HN 0.609 nan 8.230 nan 0.000 0.448 97 D N 0.671 120.917 120.400 -0.257 0.000 2.357 97 D HA 0.215 4.653 4.640 -0.337 0.000 0.242 97 D C -0.416 175.776 176.300 -0.180 0.000 1.153 97 D CA 0.072 53.969 54.000 -0.172 0.000 0.918 97 D CB 0.933 41.751 40.800 0.030 0.000 1.181 97 D HN 0.392 nan 8.370 nan 0.000 0.435 98 S N 0.633 116.275 115.700 -0.096 0.000 2.454 98 S HA 0.360 4.628 4.470 -0.337 0.000 0.306 98 S C -0.947 173.691 174.600 0.064 0.000 1.100 98 S CA -0.594 57.576 58.200 -0.051 0.000 1.087 98 S CB 0.849 64.021 63.200 -0.046 0.000 1.019 98 S HN 0.366 nan 8.310 nan 0.000 0.480 99 Y N 2.348 122.584 120.300 -0.107 0.000 2.373 99 Y HA 0.490 4.840 4.550 -0.334 0.000 0.327 99 Y C 0.594 176.475 175.900 -0.033 0.000 1.036 99 Y CA 0.426 58.496 58.100 -0.050 0.000 1.265 99 Y CB 0.350 38.759 38.460 -0.086 0.000 1.108 99 Y HN 0.944 nan 8.280 nan 0.000 0.471 100 G N 4.500 113.116 108.800 -0.307 0.000 2.622 100 G HA2 -0.339 3.419 3.960 -0.337 0.000 0.307 100 G HA3 -0.339 3.419 3.960 -0.337 0.000 0.307 100 G C -0.169 174.684 174.900 -0.079 0.000 1.226 100 G CA 0.581 45.565 45.100 -0.194 0.000 0.997 100 G HN 0.576 nan 8.290 nan 0.000 0.551 104 I N 2.348 122.908 120.570 -0.017 0.000 2.478 104 I HA 0.328 4.296 4.170 -0.337 0.000 0.287 104 I C -0.906 175.256 176.117 0.075 0.000 1.042 104 I CA -0.973 60.334 61.300 0.012 0.000 1.067 104 I CB 1.841 39.718 38.000 -0.206 0.000 1.233 104 I HN 0.332 nan 8.210 nan 0.000 0.431 105 L N 5.904 127.224 121.223 0.162 0.000 2.287 105 L HA 0.623 4.761 4.340 -0.337 0.000 0.287 105 L C -0.202 176.732 176.870 0.108 0.000 1.022 105 L CA 0.243 55.163 54.840 0.133 0.000 0.814 105 L CB 1.536 43.707 42.059 0.187 0.000 1.217 105 L HN 0.591 nan 8.230 nan 0.000 0.420 106 S N 4.680 120.407 115.700 0.044 0.000 2.473 106 S HA 0.681 4.948 4.470 -0.337 0.000 0.307 106 S C -1.115 173.417 174.600 -0.114 0.000 1.094 106 S CA -0.638 57.472 58.200 -0.149 0.000 1.070 106 S CB 0.723 63.872 63.200 -0.086 0.000 1.019 106 S HN 0.668 nan 8.310 nan 0.000 0.480 107 E N 5.873 125.984 120.200 -0.147 0.000 2.279 107 E HA 0.267 4.415 4.350 -0.337 0.000 0.252 107 E C 0.388 176.991 176.600 0.004 0.000 0.894 107 E CA -0.885 55.490 56.400 -0.042 0.000 0.785 107 E CB 1.208 30.902 29.700 -0.011 0.000 1.237 107 E HN 0.818 nan 8.360 nan 0.000 0.418 108 K N 4.141 124.549 120.400 0.013 0.000 2.331 108 K HA -0.320 3.798 4.320 -0.337 0.000 0.159 108 K C 0.039 176.694 176.600 0.091 0.000 0.830 108 K CA 1.893 58.230 56.287 0.084 0.000 0.383 108 K CB -1.723 30.869 32.500 0.153 0.000 0.742 108 K HN 0.515 nan 8.250 nan 0.000 0.782 109 N N 0.381 119.220 118.700 0.232 0.000 2.235 109 N HA 0.152 4.690 4.740 -0.337 0.000 0.209 109 N C -0.616 174.970 175.510 0.127 0.000 1.122 109 N CA 0.264 53.447 53.050 0.221 0.000 0.845 109 N CB 0.038 38.641 38.487 0.193 0.000 1.004 109 N HN 0.274 nan 8.380 nan 0.000 0.499 110 W N 0.594 121.895 121.300 0.003 0.000 2.475 110 W HA 0.422 5.065 4.660 -0.028 0.000 0.317 110 W C -0.561 175.852 176.519 -0.177 0.000 1.046 110 W CA -0.508 56.870 57.345 0.055 0.000 1.215 110 W CB 0.573 30.043 29.460 0.018 0.000 1.335 110 W HN -0.109 nan 8.180 nan 0.000 0.471 111 Y N 1.889 122.285 120.300 0.160 0.000 2.462 111 Y HA 0.540 4.909 4.550 -0.302 0.000 0.346 111 Y C -0.001 175.853 175.900 -0.077 0.000 0.976 111 Y CA -1.386 56.739 58.100 0.042 0.000 1.044 111 Y CB 2.172 40.604 38.460 -0.047 0.000 1.230 111 Y HN 0.123 nan 8.280 nan 0.000 0.455 112 K N 4.519 124.950 120.400 0.053 0.000 2.426 112 K HA 0.593 4.711 4.320 -0.337 0.000 0.254 112 K C -1.266 175.174 176.600 -0.265 0.000 0.936 112 K CA -0.658 55.536 56.287 -0.154 0.000 0.801 112 K CB 2.197 34.639 32.500 -0.095 0.000 1.139 112 K HN 0.637 nan 8.250 nan 0.000 0.424 113 I N -0.814 119.489 120.570 -0.445 0.000 2.562 113 I HA 0.550 4.518 4.170 -0.337 0.000 0.301 113 I C -1.320 174.453 176.117 -0.573 0.000 1.003 113 I CA -0.974 60.113 61.300 -0.355 0.000 1.127 113 I CB 1.096 38.960 38.000 -0.227 0.000 1.304 113 I HN 0.446 nan 8.210 nan 0.000 0.446 114 Y N 4.640 124.916 120.300 -0.040 0.000 2.361 114 Y HA 0.668 5.012 4.550 -0.343 0.000 0.337 114 Y C -0.223 175.674 175.900 -0.005 0.000 0.965 114 Y CA -0.944 57.146 58.100 -0.017 0.000 1.091 114 Y CB 2.201 40.651 38.460 -0.017 0.000 1.182 114 Y HN 0.560 nan 8.280 nan 0.000 0.450 115 V N 0.907 120.899 119.914 0.130 0.000 2.876 115 V HA 0.769 4.687 4.120 -0.337 0.000 0.312 115 V C -2.984 173.178 176.094 0.115 0.000 1.085 115 V CA -3.124 59.232 62.300 0.094 0.000 0.945 115 V CB 2.203 34.056 31.823 0.050 0.000 1.017 115 V HN 0.450 nan 8.190 nan 0.000 0.428 116 P HA 0.166 nan 4.420 nan 0.000 0.280 116 P C 0.127 177.501 177.300 0.123 0.000 1.244 116 P CA -0.033 63.137 63.100 0.117 0.000 0.784 116 P CB 0.697 32.444 31.700 0.079 0.000 0.913 117 Y N 3.857 124.185 120.300 0.047 0.000 2.102 117 Y HA -0.338 4.010 4.550 -0.338 0.000 0.280 117 Y C 2.336 178.252 175.900 0.027 0.000 1.178 117 Y CA 2.945 61.067 58.100 0.037 0.000 1.146 117 Y CB -1.259 37.224 38.460 0.038 0.000 0.968 117 Y HN 0.417 nan 8.280 nan 0.000 0.504 118 S N -1.429 114.193 115.700 -0.131 0.000 2.400 118 S HA -0.196 4.072 4.470 -0.337 0.000 0.232 118 S C 2.057 176.542 174.600 -0.192 0.000 1.025 118 S CA 1.485 59.544 58.200 -0.234 0.000 0.993 118 S CB -0.850 62.321 63.200 -0.049 0.000 0.808 118 S HN 0.438 nan 8.310 nan 0.000 0.478 119 S N 0.798 116.435 115.700 -0.105 0.000 2.470 119 S HA 0.124 4.392 4.470 -0.337 0.000 0.225 119 S C 1.364 175.918 174.600 -0.076 0.000 1.006 119 S CA 0.752 58.909 58.200 -0.071 0.000 0.934 119 S CB 0.203 63.387 63.200 -0.026 0.000 0.778 119 S HN 0.758 nan 8.310 nan 0.000 0.517 120 V N -1.678 118.178 119.914 -0.096 0.000 3.070 120 V HA 0.439 4.357 4.120 -0.337 0.000 0.345 120 V C 0.952 176.993 176.094 -0.089 0.000 1.403 120 V CA -0.430 61.835 62.300 -0.058 0.000 1.155 120 V CB -0.072 31.748 31.823 -0.006 0.000 1.140 120 V HN 0.044 nan 8.190 nan 0.000 0.505 121 K N 1.467 121.746 120.400 -0.202 0.000 2.103 121 K HA 0.028 4.146 4.320 -0.337 0.000 0.207 121 K C 1.330 177.879 176.600 -0.085 0.000 1.048 121 K CA 1.692 57.828 56.287 -0.252 0.000 0.930 121 K CB 0.013 32.275 32.500 -0.397 0.000 0.716 121 K HN 0.536 nan 8.250 nan 0.000 0.444 122 K N 0.452 120.813 120.400 -0.065 0.000 2.593 122 K HA 0.146 4.264 4.320 -0.337 0.000 0.208 122 K C -0.633 175.961 176.600 -0.010 0.000 1.051 122 K CA -0.040 56.232 56.287 -0.025 0.000 1.111 122 K CB 0.974 33.459 32.500 -0.025 0.000 0.849 122 K HN -0.033 nan 8.250 nan 0.000 0.479 123 K N 1.921 122.316 120.400 -0.007 0.000 2.138 123 K HA 0.169 4.286 4.320 -0.337 0.000 0.263 123 K C -0.247 176.364 176.600 0.018 0.000 0.965 123 K CA -0.725 55.566 56.287 0.007 0.000 0.868 123 K CB 1.130 33.634 32.500 0.007 0.000 1.083 123 K HN 0.125 nan 8.250 nan 0.000 0.443 124 N N 0.174 118.888 118.700 0.024 0.000 2.478 124 N HA 0.169 4.707 4.740 -0.337 0.000 0.275 124 N C 0.694 176.222 175.510 0.030 0.000 1.221 124 N CA -0.748 52.318 53.050 0.027 0.000 0.979 124 N CB 0.851 39.355 38.487 0.028 0.000 1.202 124 N HN 0.430 nan 8.380 nan 0.000 0.564 125 R N -0.343 120.174 120.500 0.028 0.000 2.117 125 R HA -0.168 3.970 4.340 -0.337 0.000 0.243 125 R C 0.673 177.001 176.300 0.047 0.000 1.143 125 R CA 1.692 57.808 56.100 0.026 0.000 0.968 125 R CB -0.385 29.927 30.300 0.021 0.000 0.863 125 R HN 0.606 nan 8.270 nan 0.000 0.444 126 N N 0.646 119.382 118.700 0.060 0.000 2.069 126 N HA -0.174 4.364 4.740 -0.337 0.000 0.191 126 N C 1.459 177.031 175.510 0.102 0.000 1.031 126 N CA 1.613 54.717 53.050 0.090 0.000 0.852 126 N CB -0.237 38.295 38.487 0.075 0.000 1.018 126 N HN 0.389 nan 8.380 nan 0.000 0.423 127 E N 0.395 120.641 120.200 0.076 0.000 2.051 127 E HA -0.088 4.060 4.350 -0.337 0.000 0.192 127 E C 2.013 178.664 176.600 0.084 0.000 0.991 127 E CA 0.547 56.994 56.400 0.078 0.000 0.799 127 E CB -0.138 29.595 29.700 0.055 0.000 0.748 127 E HN 0.270 nan 8.360 nan 0.000 0.449 128 L N 0.591 121.852 121.223 0.064 0.000 1.994 128 L HA -0.200 3.938 4.340 -0.337 0.000 0.208 128 L C 2.520 179.437 176.870 0.078 0.000 1.071 128 L CA 0.998 55.873 54.840 0.058 0.000 0.745 128 L CB -0.406 41.665 42.059 0.019 0.000 0.892 128 L HN 0.091 nan 8.230 nan 0.000 0.431 129 V N -0.065 119.889 119.914 0.067 0.000 2.332 129 V HA -0.280 3.638 4.120 -0.337 0.000 0.248 129 V C 2.437 178.582 176.094 0.085 0.000 1.055 129 V CA 1.810 64.150 62.300 0.066 0.000 1.038 129 V CB -0.562 31.304 31.823 0.071 0.000 0.651 129 V HN 0.495 nan 8.190 nan 0.000 0.450 130 E N -0.504 119.792 120.200 0.159 0.000 2.106 130 E HA -0.206 3.942 4.350 -0.337 0.000 0.192 130 E C 2.241 178.917 176.600 0.126 0.000 0.984 130 E CA 0.964 57.486 56.400 0.204 0.000 0.806 130 E CB -0.180 29.665 29.700 0.241 0.000 0.750 130 E HN 0.599 nan 8.360 nan 0.000 0.458 131 E N 0.598 120.880 120.200 0.136 0.000 2.051 131 E HA -0.109 4.039 4.350 -0.337 0.000 0.192 131 E C 1.081 177.736 176.600 0.092 0.000 0.991 131 E CA 0.266 56.771 56.400 0.174 0.000 0.799 131 E CB -0.323 29.501 29.700 0.206 0.000 0.748 131 E HN 0.083 nan 8.360 nan 0.000 0.449 135 Y N 1.767 121.517 120.300 -0.915 0.000 2.114 135 Y HA -0.273 4.071 4.550 -0.344 0.000 0.282 135 Y C 1.929 177.321 175.900 -0.847 0.000 1.165 135 Y CA 2.261 59.651 58.100 -1.184 0.000 1.148 135 Y CB -0.308 37.372 38.460 -1.300 0.000 0.972 135 Y HN 0.181 nan 8.280 nan 0.000 0.504 136 F N -0.109 119.067 119.950 -1.291 0.000 2.075 136 F HA -0.226 4.095 4.527 -0.344 0.000 0.297 136 F C 1.815 176.968 175.800 -1.077 0.000 1.113 136 F CA 1.850 59.021 58.000 -1.381 0.000 1.218 136 F CB -0.926 37.071 39.000 -1.672 0.000 0.984 136 F HN 0.063 nan 8.300 nan 0.000 0.472 137 F N 1.271 120.770 119.950 -0.752 0.000 2.102 137 F HA -0.145 4.183 4.527 -0.332 0.000 0.298 137 F C 2.470 177.879 175.800 -0.652 0.000 1.105 137 F CA 1.740 59.342 58.000 -0.663 0.000 1.239 137 F CB -1.328 37.494 39.000 -0.297 0.000 0.991 137 F HN 0.086 nan 8.300 nan 0.000 0.474 138 E N -0.108 119.861 120.200 -0.385 0.000 2.110 138 E HA -0.190 3.958 4.350 -0.337 0.000 0.193 138 E C 2.324 178.618 176.600 -0.510 0.000 0.988 138 E CA 1.527 57.718 56.400 -0.347 0.000 0.804 138 E CB -0.330 29.228 29.700 -0.237 0.000 0.745 138 E HN 0.413 nan 8.360 nan 0.000 0.458 139 S N 0.805 116.034 115.700 -0.786 0.000 2.419 139 S HA -0.115 4.153 4.470 -0.337 0.000 0.233 139 S C 1.705 175.860 174.600 -0.741 0.000 1.016 139 S CA 0.861 58.595 58.200 -0.777 0.000 0.974 139 S CB 0.010 62.594 63.200 -1.026 0.000 0.786 139 S HN 0.028 nan 8.310 nan 0.000 0.492 140 K N 0.645 120.440 120.400 -1.008 0.000 2.379 140 K HA 0.259 4.377 4.320 -0.337 0.000 0.194 140 K C 1.366 177.349 176.600 -1.028 0.000 1.031 140 K CA 0.660 56.183 56.287 -1.274 0.000 1.037 140 K CB -0.267 30.784 32.500 -2.415 0.000 0.824 140 K HN 0.613 nan 8.250 nan 0.000 0.516 141 G N 1.430 109.851 108.800 -0.632 0.000 2.149 141 G HA2 -0.166 3.592 3.960 -0.337 0.000 0.235 141 G HA3 -0.166 3.592 3.960 -0.337 0.000 0.235 141 G C -0.554 174.329 174.900 -0.028 0.000 1.018 141 G CA -0.167 44.768 45.100 -0.275 0.000 0.728 141 G HN 0.049 nan 8.290 nan 0.000 0.508 142 W N -0.230 121.013 121.300 -0.096 0.000 2.639 142 W HA 0.659 5.116 4.660 -0.339 0.000 0.347 142 W C 0.139 176.646 176.519 -0.021 0.000 1.067 142 W CA -2.255 55.073 57.345 -0.027 0.000 1.218 142 W CB 0.761 30.194 29.460 -0.045 0.000 1.393 142 W HN 0.077 nan 8.180 nan 0.000 0.557 143 N N 2.865 121.723 118.700 0.262 0.000 2.411 143 N HA 0.172 4.710 4.740 -0.337 0.000 0.259 143 N C -1.585 173.978 175.510 0.088 0.000 1.103 143 N CA -1.831 51.300 53.050 0.133 0.000 0.954 143 N CB 1.508 40.044 38.487 0.083 0.000 1.085 143 N HN -0.075 nan 8.380 nan 0.000 0.485 144 P HA -0.016 nan 4.420 nan 0.000 0.219 144 P C 1.030 178.356 177.300 0.043 0.000 1.146 144 P CA 0.846 63.933 63.100 -0.021 0.000 0.808 144 P CB 0.114 31.950 31.700 0.226 0.000 0.779 145 G N -0.183 108.651 108.800 0.057 0.000 2.679 145 G HA2 -0.175 3.582 3.960 -0.337 0.000 0.212 145 G HA3 -0.175 3.582 3.960 -0.337 0.000 0.212 145 G C 1.124 176.016 174.900 -0.013 0.000 1.137 145 G CA 0.189 45.313 45.100 0.040 0.000 0.787 145 G HN 0.320 nan 8.290 nan 0.000 0.534 146 E N -0.889 119.273 120.200 -0.064 0.000 2.463 146 E HA 0.180 4.328 4.350 -0.337 0.000 0.193 146 E C -0.760 175.537 176.600 -0.506 0.000 1.041 146 E CA -0.241 56.009 56.400 -0.250 0.000 0.879 146 E CB 0.327 29.845 29.700 -0.304 0.000 0.997 146 E HN 0.522 nan 8.360 nan 0.000 0.478 147 Y N -0.111 120.104 120.300 -0.142 0.000 2.499 147 Y HA 0.266 4.616 4.550 -0.333 0.000 0.347 147 Y C 0.578 176.546 175.900 0.113 0.000 0.987 147 Y CA -1.077 56.999 58.100 -0.040 0.000 1.044 147 Y CB 1.874 40.159 38.460 -0.293 0.000 1.245 147 Y HN -0.196 nan 8.280 nan 0.000 0.461 148 T N -0.372 114.397 114.554 0.358 0.000 2.950 148 T HA 0.850 4.997 4.350 -0.337 0.000 0.288 148 T C -1.034 173.966 174.700 0.500 0.000 1.035 148 T CA -0.695 61.572 62.100 0.278 0.000 1.028 148 T CB 1.458 70.418 68.868 0.152 0.000 1.109 148 T HN 0.507 nan 8.240 nan 0.000 0.514 149 F N -1.137 119.006 119.950 0.321 0.000 2.631 149 F HA 0.797 5.124 4.527 -0.333 0.000 0.308 149 F C -0.680 175.232 175.800 0.186 0.000 1.097 149 F CA -1.182 56.977 58.000 0.266 0.000 0.952 149 F CB 1.317 40.450 39.000 0.222 0.000 1.307 149 F HN 0.836 nan 8.300 nan 0.000 0.450 150 S N 0.936 116.832 115.700 0.326 0.000 2.566 150 S HA 0.905 5.173 4.470 -0.337 0.000 0.298 150 S C -1.360 173.351 174.600 0.186 0.000 1.083 150 S CA -0.770 57.549 58.200 0.199 0.000 0.978 150 S CB 1.802 65.095 63.200 0.154 0.000 1.073 150 S HN 0.775 nan 8.310 nan 0.000 0.491 151 V N 1.209 121.205 119.914 0.136 0.000 2.555 151 V HA 0.810 4.728 4.120 -0.337 0.000 0.302 151 V C -0.294 175.822 176.094 0.037 0.000 1.038 151 V CA -0.589 61.760 62.300 0.080 0.000 0.887 151 V CB 1.503 33.388 31.823 0.104 0.000 0.991 151 V HN 0.955 nan 8.190 nan 0.000 0.434 152 Q N 2.631 122.436 119.800 0.007 0.000 2.331 152 Q HA 0.418 4.556 4.340 -0.337 0.000 0.272 152 Q C -0.798 175.207 176.000 0.008 0.000 1.062 152 Q CA -0.836 54.972 55.803 0.009 0.000 0.806 152 Q CB 2.319 31.060 28.738 0.006 0.000 1.312 152 Q HN 0.929 nan 8.270 nan 0.000 0.431 153 E N 2.363 122.571 120.200 0.015 0.000 2.338 153 E HA 0.520 4.668 4.350 -0.337 0.000 0.272 153 E C 0.263 176.880 176.600 0.029 0.000 1.029 153 E CA 0.015 56.425 56.400 0.018 0.000 0.872 153 E CB 0.799 30.508 29.700 0.015 0.000 1.015 153 E HN 0.653 nan 8.360 nan 0.000 0.417 154 I N 0.000 120.595 120.570 0.041 0.000 2.984 154 I HA 0.000 3.968 4.170 -0.337 0.000 0.288 154 I CA 0.000 61.333 61.300 0.054 0.000 1.566 154 I CB 0.000 38.057 38.000 0.095 0.000 1.214 154 I HN 0.000 nan 8.210 nan 0.000 0.494