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 2dum_1_B DATA FIRST_RESID 4 DATA SEQUENCE MFRKVLFPTD FSEGAYRAVE VFEKRNKMEV GEVILLHVID EGTLEELMDG DATA SEQUENCE YXXXXXXXXX XXKDIKEKLK EEASRKLQEK AEEVKRAFRA KNVRTIIRFG DATA SEQUENCE IPWDEIVKVA EEENVSLIIL PSRXXXXXXH EFLGSTVMRV LRKTKKPVLI DATA SEQUENCE IKEVDE 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.454 176.300 0.256 0.000 1.140 4 M CA 0.000 55.339 55.300 0.065 0.000 0.988 4 M CB 0.000 32.560 32.600 -0.067 0.000 1.302 5 F N 1.819 121.805 119.950 0.060 0.000 2.668 5 F HA 0.281 4.808 4.527 -0.000 0.000 0.301 5 F C 1.555 177.399 175.800 0.074 0.000 1.106 5 F CA -0.343 57.705 58.000 0.080 0.000 1.289 5 F CB 0.231 39.293 39.000 0.102 0.000 1.006 5 F HN 0.163 nan 8.300 nan 0.000 0.535 6 R N 0.981 121.615 120.500 0.222 0.000 2.091 6 R HA -0.119 4.221 4.340 0.000 0.000 0.238 6 R C 0.528 176.894 176.300 0.110 0.000 1.136 6 R CA 1.136 57.320 56.100 0.139 0.000 0.959 6 R CB -0.308 30.050 30.300 0.097 0.000 0.856 6 R HN 0.128 nan 8.270 nan 0.000 0.437 7 K N 1.861 122.324 120.400 0.105 0.000 2.626 7 K HA 0.211 4.531 4.320 0.000 0.000 0.223 7 K C -1.102 175.535 176.600 0.061 0.000 0.992 7 K CA -0.486 55.840 56.287 0.066 0.000 1.024 7 K CB 1.859 34.389 32.500 0.050 0.000 1.225 7 K HN 0.131 nan 8.250 nan 0.000 0.498 8 V N 1.508 121.445 119.914 0.039 0.000 2.612 8 V HA 0.547 4.667 4.120 0.000 0.000 0.301 8 V C -0.558 175.545 176.094 0.014 0.000 1.046 8 V CA -0.971 61.347 62.300 0.031 0.000 0.946 8 V CB 1.583 33.399 31.823 -0.013 0.000 1.003 8 V HN 0.627 nan 8.190 nan 0.000 0.459 9 L N 5.028 126.263 121.223 0.020 0.000 2.277 9 L HA 0.511 4.851 4.340 0.000 0.000 0.284 9 L C -1.194 175.683 176.870 0.012 0.000 1.028 9 L CA -0.471 54.369 54.840 0.000 0.000 0.835 9 L CB 0.965 43.013 42.059 -0.018 0.000 1.215 9 L HN 0.883 nan 8.230 nan 0.000 0.425 10 F N 8.873 128.728 119.950 -0.159 0.000 2.385 10 F HA 0.564 5.091 4.527 0.000 0.000 0.360 10 F C -2.221 173.480 175.800 -0.165 0.000 1.122 10 F CA -2.132 55.767 58.000 -0.168 0.000 1.090 10 F CB 1.382 40.204 39.000 -0.296 0.000 1.150 10 F HN 0.277 nan 8.300 nan 0.000 0.472 11 P HA 0.174 nan 4.420 nan 0.000 0.303 11 P C -0.824 176.220 177.300 -0.427 0.000 1.370 11 P CA -0.386 62.523 63.100 -0.319 0.000 0.854 11 P CB 1.815 33.361 31.700 -0.257 0.000 0.946 12 T N 1.750 116.197 114.554 -0.177 0.000 2.922 12 T HA 0.302 4.653 4.350 0.000 0.000 0.285 12 T C 0.601 175.101 174.700 -0.332 0.000 1.005 12 T CA -0.285 61.699 62.100 -0.193 0.000 1.061 12 T CB 0.316 69.042 68.868 -0.237 0.000 1.007 12 T HN 0.454 nan 8.240 nan 0.000 0.502 13 D N 2.261 122.465 120.400 -0.326 0.000 2.563 13 D HA 0.070 4.710 4.640 0.000 0.000 0.237 13 D C 0.397 176.521 176.300 -0.293 0.000 1.282 13 D CA -0.346 53.492 54.000 -0.271 0.000 0.816 13 D CB -0.725 40.024 40.800 -0.085 0.000 1.066 13 D HN 0.727 nan 8.370 nan 0.000 0.501 14 F N 0.248 120.186 119.950 -0.020 0.000 3.034 14 F HA -0.301 4.226 4.527 -0.000 0.000 0.286 14 F C 1.117 177.043 175.800 0.211 0.000 0.804 14 F CA 0.344 58.372 58.000 0.047 0.000 1.161 14 F CB -2.404 36.648 39.000 0.087 0.000 1.317 14 F HN 0.130 nan 8.300 nan 0.000 0.453 15 S N 1.119 116.955 115.700 0.227 0.000 2.592 15 S HA 0.067 4.537 4.470 0.000 0.000 0.256 15 S C 1.362 176.152 174.600 0.317 0.000 1.369 15 S CA 0.404 58.735 58.200 0.218 0.000 0.984 15 S CB 0.965 64.238 63.200 0.122 0.000 0.919 15 S HN 0.442 nan 8.310 nan 0.000 0.576 16 E N 0.695 121.037 120.200 0.238 0.000 2.318 16 E HA 0.133 4.483 4.350 0.000 0.000 0.193 16 E C 1.951 178.684 176.600 0.222 0.000 0.998 16 E CA 0.596 57.137 56.400 0.235 0.000 0.859 16 E CB -0.492 29.298 29.700 0.150 0.000 0.812 16 E HN 0.777 nan 8.360 nan 0.000 0.492 17 G N 1.710 110.617 108.800 0.179 0.000 2.411 17 G HA2 -0.067 3.893 3.960 0.000 0.000 0.213 17 G HA3 -0.067 3.893 3.960 0.000 0.000 0.213 17 G C 1.773 176.778 174.900 0.175 0.000 1.166 17 G CA 0.536 45.727 45.100 0.152 0.000 0.802 17 G HN 0.307 nan 8.290 nan 0.000 0.533 18 A N 0.432 123.347 122.820 0.158 0.000 1.915 18 A HA -0.164 4.156 4.320 0.000 0.000 0.220 18 A C 2.232 179.933 177.584 0.195 0.000 1.198 18 A CA 1.889 54.011 52.037 0.143 0.000 0.647 18 A CB -0.791 18.237 19.000 0.047 0.000 0.825 18 A HN 0.414 nan 8.150 nan 0.000 0.456 19 Y N -1.293 119.113 120.300 0.178 0.000 2.263 19 Y HA -0.041 4.509 4.550 -0.000 0.000 0.292 19 Y C 2.555 178.534 175.900 0.133 0.000 1.130 19 Y CA 1.761 59.951 58.100 0.151 0.000 1.179 19 Y CB -0.099 38.435 38.460 0.124 0.000 0.998 19 Y HN 0.301 nan 8.280 nan 0.000 0.532 20 R N 0.516 121.188 120.500 0.286 0.000 2.236 20 R HA 0.054 4.394 4.340 0.000 0.000 0.208 20 R C 2.101 178.516 176.300 0.193 0.000 1.036 20 R CA 0.918 57.137 56.100 0.199 0.000 1.001 20 R CB -0.520 29.872 30.300 0.154 0.000 0.896 20 R HN 0.222 nan 8.270 nan 0.000 0.464 21 A N -0.169 122.789 122.820 0.230 0.000 1.917 21 A HA -0.140 4.180 4.320 0.000 0.000 0.219 21 A C 2.036 179.789 177.584 0.281 0.000 1.182 21 A CA 1.943 54.142 52.037 0.269 0.000 0.633 21 A CB -0.606 18.618 19.000 0.374 0.000 0.819 21 A HN 0.176 nan 8.150 nan 0.000 0.448 22 V N 0.545 120.605 119.914 0.244 0.000 2.871 22 V HA -0.178 3.942 4.120 0.000 0.000 0.256 22 V C 2.161 178.374 176.094 0.198 0.000 1.082 22 V CA 1.862 64.280 62.300 0.197 0.000 1.105 22 V CB -0.886 30.965 31.823 0.048 0.000 0.713 22 V HN 0.800 nan 8.190 nan 0.000 0.473 23 E N -0.037 120.263 120.200 0.166 0.000 2.276 23 E HA -0.036 4.314 4.350 0.000 0.000 0.193 23 E C 2.160 178.815 176.600 0.092 0.000 0.983 23 E CA 0.643 57.114 56.400 0.118 0.000 0.861 23 E CB -0.226 29.533 29.700 0.099 0.000 0.817 23 E HN 0.401 nan 8.360 nan 0.000 0.485 24 V N 1.564 121.547 119.914 0.115 0.000 2.282 24 V HA -0.283 3.837 4.120 0.000 0.000 0.249 24 V C 2.120 178.257 176.094 0.072 0.000 1.057 24 V CA 2.039 64.393 62.300 0.090 0.000 1.032 24 V CB -0.592 31.300 31.823 0.115 0.000 0.645 24 V HN 0.213 nan 8.190 nan 0.000 0.447 25 F N 0.838 120.766 119.950 -0.037 0.000 2.134 25 F HA -0.154 4.373 4.527 0.000 0.000 0.299 25 F C 2.568 178.276 175.800 -0.154 0.000 1.097 25 F CA 2.157 60.064 58.000 -0.154 0.000 1.264 25 F CB -0.332 38.447 39.000 -0.368 0.000 1.001 25 F HN 0.177 nan 8.300 nan 0.000 0.479 26 E N 0.750 120.938 120.200 -0.021 0.000 2.058 26 E HA -0.250 4.100 4.350 0.000 0.000 0.194 26 E C 2.123 178.637 176.600 -0.144 0.000 0.997 26 E CA 1.724 58.078 56.400 -0.077 0.000 0.801 26 E CB -0.104 29.618 29.700 0.037 0.000 0.746 26 E HN 0.454 nan 8.360 nan 0.000 0.450 27 K N 0.032 120.374 120.400 -0.096 0.000 1.984 27 K HA -0.085 4.235 4.320 0.000 0.000 0.209 27 K C 2.330 178.851 176.600 -0.132 0.000 1.046 27 K CA 0.450 56.686 56.287 -0.085 0.000 0.934 27 K CB -0.358 32.117 32.500 -0.042 0.000 0.717 27 K HN 0.017 nan 8.250 nan 0.000 0.438 28 R N 1.316 121.724 120.500 -0.153 0.000 2.189 28 R HA -0.172 4.168 4.340 0.000 0.000 0.252 28 R C 1.101 177.232 176.300 -0.281 0.000 1.134 28 R CA 1.392 57.379 56.100 -0.189 0.000 0.954 28 R CB -1.096 29.096 30.300 -0.180 0.000 0.890 28 R HN 0.293 nan 8.270 nan 0.000 0.443 29 N N 0.968 119.353 118.700 -0.525 0.000 2.405 29 N HA 0.091 4.831 4.740 0.000 0.000 0.299 29 N C -1.384 173.929 175.510 -0.329 0.000 1.075 29 N CA -0.276 52.452 53.050 -0.537 0.000 0.884 29 N CB 0.943 38.709 38.487 -1.202 0.000 1.194 29 N HN -0.102 nan 8.380 nan 0.000 0.491 30 K N 3.448 123.748 120.400 -0.165 0.000 2.895 30 K HA 0.339 4.659 4.320 0.000 0.000 0.191 30 K C -1.226 175.360 176.600 -0.023 0.000 1.117 30 K CA -0.309 55.926 56.287 -0.087 0.000 0.988 30 K CB 0.716 33.177 32.500 -0.064 0.000 1.181 30 K HN 0.531 nan 8.250 nan 0.000 0.598 31 M N 1.165 120.781 119.600 0.026 0.000 2.471 31 M HA 0.171 4.651 4.480 0.000 0.000 0.284 31 M C -1.752 174.647 176.300 0.166 0.000 1.203 31 M CA -0.465 54.901 55.300 0.109 0.000 0.915 31 M CB 3.085 35.785 32.600 0.166 0.000 1.734 31 M HN 0.328 nan 8.290 nan 0.000 0.485 32 E N 2.774 123.073 120.200 0.165 0.000 2.146 32 E HA 0.473 4.823 4.350 0.000 0.000 0.282 32 E C -1.677 175.051 176.600 0.214 0.000 0.989 32 E CA -0.499 55.993 56.400 0.152 0.000 0.799 32 E CB 1.318 31.079 29.700 0.102 0.000 1.088 32 E HN 0.533 nan 8.360 nan 0.000 0.397 33 V N 4.530 124.562 119.914 0.196 0.000 2.509 33 V HA 0.172 4.292 4.120 0.000 0.000 0.284 33 V C 1.407 177.585 176.094 0.140 0.000 1.047 33 V CA 0.339 62.751 62.300 0.187 0.000 0.952 33 V CB 1.473 33.370 31.823 0.123 0.000 0.988 33 V HN 0.969 nan 8.190 nan 0.000 0.469 34 G N 3.496 112.378 108.800 0.137 0.000 2.433 34 G HA2 -0.089 3.872 3.960 0.000 0.000 0.216 34 G HA3 -0.089 3.872 3.960 0.000 0.000 0.216 34 G C 0.447 175.386 174.900 0.065 0.000 1.186 34 G CA 0.811 45.967 45.100 0.094 0.000 0.779 34 G HN 0.701 nan 8.290 nan 0.000 0.543 35 E N -1.809 118.424 120.200 0.055 0.000 2.380 35 E HA 0.409 4.759 4.350 0.000 0.000 0.281 35 E C -2.005 174.597 176.600 0.003 0.000 0.999 35 E CA -0.730 55.683 56.400 0.023 0.000 0.800 35 E CB 2.297 32.008 29.700 0.019 0.000 1.228 35 E HN 0.174 nan 8.360 nan 0.000 0.436 36 V N 5.003 124.889 119.914 -0.046 0.000 2.588 36 V HA 0.584 4.704 4.120 0.000 0.000 0.304 36 V C -1.049 174.980 176.094 -0.109 0.000 1.042 36 V CA -0.528 61.705 62.300 -0.111 0.000 0.877 36 V CB 1.361 33.014 31.823 -0.283 0.000 0.996 36 V HN 0.677 nan 8.190 nan 0.000 0.425 37 I N 6.809 127.333 120.570 -0.077 0.000 2.342 37 I HA 0.337 4.507 4.170 0.000 0.000 0.291 37 I C -0.364 175.709 176.117 -0.073 0.000 1.010 37 I CA -0.444 60.820 61.300 -0.060 0.000 1.308 37 I CB 1.521 39.502 38.000 -0.031 0.000 1.400 37 I HN 0.507 nan 8.210 nan 0.000 0.488 38 L N 8.143 129.318 121.223 -0.079 0.000 2.276 38 L HA 0.494 4.834 4.340 0.000 0.000 0.286 38 L C -0.789 176.072 176.870 -0.015 0.000 1.061 38 L CA -0.240 54.566 54.840 -0.057 0.000 0.807 38 L CB 1.207 43.214 42.059 -0.087 0.000 1.177 38 L HN 0.491 nan 8.230 nan 0.000 0.429 39 L N 5.343 126.559 121.223 -0.012 0.000 2.385 39 L HA 0.531 4.871 4.340 0.000 0.000 0.273 39 L C -1.424 175.421 176.870 -0.042 0.000 0.990 39 L CA -0.181 54.643 54.840 -0.028 0.000 0.821 39 L CB 1.459 43.484 42.059 -0.057 0.000 1.279 39 L HN 0.712 nan 8.230 nan 0.000 0.412 40 H N 4.692 123.679 119.070 -0.139 0.000 2.547 40 H HA 0.628 5.184 4.556 0.000 0.000 0.342 40 H C -1.785 173.455 175.328 -0.147 0.000 1.048 40 H CA -0.773 55.133 56.048 -0.238 0.000 1.204 40 H CB 2.061 31.665 29.762 -0.264 0.000 1.493 40 H HN 0.557 nan 8.280 nan 0.000 0.511 41 V N 7.693 127.177 119.914 -0.716 0.000 2.357 41 V HA 0.211 4.331 4.120 0.000 0.000 0.284 41 V C 0.630 176.275 176.094 -0.749 0.000 1.018 41 V CA -0.684 61.281 62.300 -0.560 0.000 0.841 41 V CB 1.155 32.752 31.823 -0.377 0.000 0.991 41 V HN 0.637 nan 8.190 nan 0.000 0.437 42 I N 3.892 124.145 120.570 -0.529 0.000 2.517 42 I HA 0.106 4.276 4.170 0.000 0.000 0.285 42 I C 0.594 176.422 176.117 -0.483 0.000 1.106 42 I CA 0.138 61.245 61.300 -0.321 0.000 1.402 42 I CB 0.424 38.462 38.000 0.062 0.000 1.399 42 I HN 0.557 nan 8.210 nan 0.000 0.535 43 D N 8.063 128.258 120.400 -0.342 0.000 2.470 43 D HA -0.056 4.585 4.640 0.000 0.000 0.226 43 D C 0.405 176.484 176.300 -0.368 0.000 1.196 43 D CA -0.087 53.706 54.000 -0.345 0.000 0.979 43 D CB 0.349 41.043 40.800 -0.177 0.000 1.059 43 D HN 0.496 nan 8.370 nan 0.000 0.515 44 E N 2.612 122.411 120.200 -0.669 0.000 1.939 44 E HA 0.160 4.510 4.350 0.000 0.000 0.259 44 E C 0.413 176.886 176.600 -0.212 0.000 1.259 44 E CA 0.093 56.213 56.400 -0.468 0.000 0.971 44 E CB -0.158 29.145 29.700 -0.660 0.000 1.055 44 E HN 0.644 nan 8.360 nan 0.000 0.420 45 G N 3.201 111.940 108.800 -0.102 0.000 3.914 45 G HA2 -0.183 3.777 3.960 0.000 0.000 0.187 45 G HA3 -0.183 3.777 3.960 0.000 0.000 0.187 45 G C 0.978 175.860 174.900 -0.030 0.000 0.927 45 G CA 0.331 45.391 45.100 -0.066 0.000 0.893 45 G HN 0.464 nan 8.290 nan 0.000 0.354 46 T N 1.717 116.253 114.554 -0.030 0.000 3.015 46 T HA 0.173 4.523 4.350 0.000 0.000 0.250 46 T C 2.106 176.822 174.700 0.026 0.000 1.057 46 T CA 1.005 63.106 62.100 0.003 0.000 1.066 46 T CB 0.351 69.227 68.868 0.012 0.000 0.959 46 T HN 0.280 nan 8.240 nan 0.000 0.488 47 L N 1.986 123.230 121.223 0.036 0.000 2.131 47 L HA 0.050 4.390 4.340 0.000 0.000 0.210 47 L C 1.928 178.840 176.870 0.071 0.000 1.092 47 L CA 1.795 56.688 54.840 0.089 0.000 0.759 47 L CB -0.703 41.468 42.059 0.188 0.000 0.903 47 L HN 0.099 nan 8.230 nan 0.000 0.435 48 E N -0.456 119.770 120.200 0.045 0.000 2.250 48 E HA -0.125 4.225 4.350 0.000 0.000 0.192 48 E C 1.960 178.567 176.600 0.011 0.000 0.986 48 E CA 0.675 57.093 56.400 0.030 0.000 0.849 48 E CB 0.135 29.849 29.700 0.024 0.000 0.797 48 E HN 0.664 nan 8.360 nan 0.000 0.482 49 E N 0.793 120.997 120.200 0.007 0.000 2.072 49 E HA -0.068 4.282 4.350 0.000 0.000 0.191 49 E C 1.887 178.479 176.600 -0.014 0.000 0.985 49 E CA 0.651 57.047 56.400 -0.006 0.000 0.801 49 E CB 0.106 29.805 29.700 -0.001 0.000 0.750 49 E HN 0.153 nan 8.360 nan 0.000 0.452 50 L N 0.244 121.471 121.223 0.006 0.000 2.599 50 L HA 0.011 4.351 4.340 0.000 0.000 0.230 50 L C 1.954 178.830 176.870 0.010 0.000 1.141 50 L CA -0.092 54.752 54.840 0.008 0.000 0.877 50 L CB -0.055 42.027 42.059 0.038 0.000 1.009 50 L HN 0.237 nan 8.230 nan 0.000 0.447 51 M N 0.127 119.732 119.600 0.010 0.000 2.216 51 M HA -0.072 4.408 4.480 0.000 0.000 0.264 51 M C 1.621 177.910 176.300 -0.018 0.000 1.080 51 M CA 1.540 56.848 55.300 0.014 0.000 1.153 51 M CB -0.271 32.345 32.600 0.027 0.000 1.356 51 M HN 0.038 nan 8.290 nan 0.000 0.432 52 D N 0.007 120.384 120.400 -0.038 0.000 2.157 52 D HA -0.160 4.480 4.640 0.000 0.000 0.191 52 D C 1.360 177.550 176.300 -0.182 0.000 1.004 52 D CA 1.815 55.766 54.000 -0.082 0.000 0.854 52 D CB -0.784 39.973 40.800 -0.072 0.000 0.936 52 D HN 0.520 nan 8.370 nan 0.000 0.446 53 G N -1.613 107.066 108.800 -0.201 0.000 3.424 53 G HA2 0.327 4.287 3.960 0.000 0.000 0.263 53 G HA3 0.327 4.287 3.960 0.000 0.000 0.263 53 G C -0.600 174.000 174.900 -0.499 0.000 1.310 53 G CA -0.011 44.847 45.100 -0.404 0.000 1.089 53 G HN 0.325 nan 8.290 nan 0.000 0.534 67 D N 2.220 122.604 120.400 -0.027 0.000 2.889 67 D HA 0.209 4.849 4.640 0.000 0.000 0.243 67 D C 1.034 177.329 176.300 -0.008 0.000 1.270 67 D CA -0.085 53.896 54.000 -0.031 0.000 0.838 67 D CB 0.339 41.123 40.800 -0.026 0.000 1.040 67 D HN 0.454 nan 8.370 nan 0.000 0.480 68 I N 0.423 120.998 120.570 0.008 0.000 2.716 68 I HA -0.181 3.989 4.170 0.000 0.000 0.259 68 I C 2.067 178.208 176.117 0.040 0.000 1.172 68 I CA 0.605 61.925 61.300 0.034 0.000 1.478 68 I CB -0.123 37.910 38.000 0.056 0.000 1.104 68 I HN 0.091 nan 8.210 nan 0.000 0.439 69 K N 1.732 122.137 120.400 0.010 0.000 2.127 69 K HA -0.256 4.064 4.320 0.000 0.000 0.208 69 K C 1.721 178.321 176.600 0.000 0.000 1.047 69 K CA 1.743 58.022 56.287 -0.013 0.000 0.927 69 K CB -0.703 31.661 32.500 -0.226 0.000 0.716 69 K HN 0.187 nan 8.250 nan 0.000 0.450 70 E N 0.945 121.136 120.200 -0.015 0.000 2.112 70 E HA -0.093 4.257 4.350 0.000 0.000 0.190 70 E C 1.861 178.475 176.600 0.023 0.000 0.979 70 E CA 1.109 57.509 56.400 -0.001 0.000 0.814 70 E CB -0.125 29.566 29.700 -0.016 0.000 0.762 70 E HN 0.363 nan 8.360 nan 0.000 0.460 71 K N -0.083 120.332 120.400 0.025 0.000 2.074 71 K HA -0.168 4.152 4.320 0.000 0.000 0.209 71 K C 1.724 178.357 176.600 0.055 0.000 1.048 71 K CA 1.376 57.684 56.287 0.034 0.000 0.926 71 K CB -0.382 32.138 32.500 0.033 0.000 0.713 71 K HN 0.156 nan 8.250 nan 0.000 0.444 72 L N 1.187 122.459 121.223 0.081 0.000 2.072 72 L HA 0.027 4.367 4.340 0.000 0.000 0.205 72 L C 2.362 179.325 176.870 0.154 0.000 1.079 72 L CA 1.800 56.720 54.840 0.132 0.000 0.752 72 L CB -0.949 41.217 42.059 0.178 0.000 0.906 72 L HN 0.322 nan 8.230 nan 0.000 0.436 73 K N -0.260 120.216 120.400 0.126 0.000 2.057 73 K HA -0.193 4.127 4.320 0.000 0.000 0.206 73 K C 2.006 178.665 176.600 0.099 0.000 1.050 73 K CA 1.490 57.855 56.287 0.130 0.000 0.935 73 K CB -0.010 32.539 32.500 0.081 0.000 0.715 73 K HN 0.431 nan 8.250 nan 0.000 0.439 74 E N 0.420 120.656 120.200 0.061 0.000 2.112 74 E HA -0.224 4.126 4.350 0.000 0.000 0.190 74 E C 1.748 178.361 176.600 0.021 0.000 0.979 74 E CA 1.242 57.664 56.400 0.037 0.000 0.814 74 E CB -0.034 29.678 29.700 0.020 0.000 0.762 74 E HN 0.314 nan 8.360 nan 0.000 0.460 75 E N 1.088 121.298 120.200 0.017 0.000 2.204 75 E HA -0.068 4.282 4.350 0.000 0.000 0.194 75 E C 1.739 178.301 176.600 -0.064 0.000 0.989 75 E CA 1.258 57.641 56.400 -0.028 0.000 0.824 75 E CB -0.144 29.539 29.700 -0.029 0.000 0.756 75 E HN 0.396 nan 8.360 nan 0.000 0.477 76 A N 0.110 122.954 122.820 0.039 0.000 1.821 76 A HA -0.177 4.143 4.320 0.000 0.000 0.215 76 A C 2.410 180.037 177.584 0.072 0.000 1.216 76 A CA 1.773 53.879 52.037 0.114 0.000 0.615 76 A CB -1.392 17.809 19.000 0.336 0.000 0.862 76 A HN 0.309 nan 8.150 nan 0.000 0.450 77 S N -1.038 114.726 115.700 0.106 0.000 2.488 77 S HA -0.168 4.302 4.470 0.000 0.000 0.246 77 S C 1.968 176.585 174.600 0.028 0.000 0.992 77 S CA 1.393 59.642 58.200 0.082 0.000 0.963 77 S CB -0.506 62.738 63.200 0.074 0.000 0.754 77 S HN 0.503 nan 8.310 nan 0.000 0.519 78 R N 0.601 121.093 120.500 -0.013 0.000 2.082 78 R HA 0.046 4.386 4.340 0.000 0.000 0.218 78 R C 2.340 178.598 176.300 -0.070 0.000 1.171 78 R CA 1.386 57.461 56.100 -0.042 0.000 0.914 78 R CB -0.467 29.792 30.300 -0.069 0.000 0.806 78 R HN 0.247 nan 8.270 nan 0.000 0.453 79 K N 0.404 120.701 120.400 -0.172 0.000 2.206 79 K HA -0.272 4.048 4.320 0.000 0.000 0.211 79 K C 2.032 178.570 176.600 -0.104 0.000 1.047 79 K CA 1.771 57.881 56.287 -0.295 0.000 0.933 79 K CB -0.250 31.753 32.500 -0.828 0.000 0.721 79 K HN 0.091 nan 8.250 nan 0.000 0.471 80 L N -0.257 120.983 121.223 0.029 0.000 1.982 80 L HA -0.188 4.152 4.340 0.000 0.000 0.206 80 L C 2.568 179.466 176.870 0.046 0.000 1.078 80 L CA 1.403 56.316 54.840 0.122 0.000 0.749 80 L CB -0.471 41.677 42.059 0.148 0.000 0.894 80 L HN 0.136 nan 8.230 nan 0.000 0.436 81 Q N 0.184 120.000 119.800 0.027 0.000 2.368 81 Q HA -0.263 4.077 4.340 0.000 0.000 0.210 81 Q C 1.848 177.850 176.000 0.003 0.000 0.982 81 Q CA 1.703 57.513 55.803 0.011 0.000 0.884 81 Q CB -0.176 28.568 28.738 0.009 0.000 0.933 81 Q HN 0.511 nan 8.270 nan 0.000 0.460 82 E N -0.231 119.968 120.200 -0.000 0.000 2.028 82 E HA -0.179 4.171 4.350 0.000 0.000 0.190 82 E C 1.723 178.334 176.600 0.019 0.000 0.984 82 E CA 0.888 57.289 56.400 0.002 0.000 0.800 82 E CB -0.108 29.587 29.700 -0.008 0.000 0.758 82 E HN 0.301 nan 8.360 nan 0.000 0.448 83 K N 0.021 120.444 120.400 0.038 0.000 2.217 83 K HA -0.048 4.272 4.320 0.000 0.000 0.202 83 K C 2.011 178.603 176.600 -0.013 0.000 1.051 83 K CA 0.717 57.035 56.287 0.052 0.000 0.952 83 K CB -0.082 32.472 32.500 0.091 0.000 0.736 83 K HN 0.179 nan 8.250 nan 0.000 0.453 84 A N 1.669 124.476 122.820 -0.021 0.000 1.958 84 A HA -0.206 4.114 4.320 0.000 0.000 0.221 84 A C 1.785 179.335 177.584 -0.058 0.000 1.178 84 A CA 1.698 53.703 52.037 -0.054 0.000 0.642 84 A CB -0.316 18.666 19.000 -0.030 0.000 0.816 84 A HN 0.313 nan 8.150 nan 0.000 0.453 85 E N -0.224 119.960 120.200 -0.027 0.000 2.216 85 E HA -0.119 4.231 4.350 0.000 0.000 0.192 85 E C 1.868 178.462 176.600 -0.009 0.000 0.988 85 E CA 1.253 57.643 56.400 -0.017 0.000 0.834 85 E CB -0.236 29.462 29.700 -0.004 0.000 0.772 85 E HN 0.940 nan 8.360 nan 0.000 0.479 86 E N 0.443 120.641 120.200 -0.004 0.000 2.158 86 E HA -0.048 4.302 4.350 0.000 0.000 0.191 86 E C 2.161 178.758 176.600 -0.005 0.000 0.982 86 E CA 0.648 57.057 56.400 0.015 0.000 0.823 86 E CB -0.213 29.514 29.700 0.045 0.000 0.766 86 E HN -0.060 nan 8.360 nan 0.000 0.468 87 V N 1.962 121.817 119.914 -0.097 0.000 2.270 87 V HA -0.273 3.847 4.120 0.000 0.000 0.245 87 V C 2.476 178.494 176.094 -0.127 0.000 1.043 87 V CA 1.993 64.152 62.300 -0.234 0.000 1.014 87 V CB -0.592 30.915 31.823 -0.526 0.000 0.645 87 V HN 0.224 nan 8.190 nan 0.000 0.447 88 K N -0.340 119.992 120.400 -0.113 0.000 2.127 88 K HA -0.298 4.022 4.320 0.000 0.000 0.212 88 K C 2.403 179.042 176.600 0.065 0.000 1.050 88 K CA 2.099 58.371 56.287 -0.025 0.000 0.929 88 K CB -0.125 32.364 32.500 -0.019 0.000 0.715 88 K HN 0.324 nan 8.250 nan 0.000 0.457 89 R N -0.812 119.726 120.500 0.064 0.000 2.057 89 R HA 0.012 4.352 4.340 0.000 0.000 0.224 89 R C 2.380 178.754 176.300 0.125 0.000 1.136 89 R CA 0.903 57.051 56.100 0.080 0.000 0.968 89 R CB -0.274 30.056 30.300 0.051 0.000 0.863 89 R HN 0.242 nan 8.270 nan 0.000 0.433 90 A N 0.949 123.864 122.820 0.159 0.000 1.869 90 A HA -0.231 4.089 4.320 0.000 0.000 0.218 90 A C 1.876 179.646 177.584 0.310 0.000 1.203 90 A CA 1.655 53.822 52.037 0.217 0.000 0.638 90 A CB -0.947 18.222 19.000 0.282 0.000 0.831 90 A HN 0.318 nan 8.150 nan 0.000 0.450 91 F N -0.910 119.104 119.950 0.107 0.000 2.494 91 F HA -0.035 4.492 4.527 -0.000 0.000 0.298 91 F C 1.436 177.341 175.800 0.174 0.000 1.106 91 F CA 1.352 59.470 58.000 0.197 0.000 1.452 91 F CB -0.504 38.460 39.000 -0.059 0.000 1.085 91 F HN 0.479 nan 8.300 nan 0.000 0.569 92 R N -0.569 120.073 120.500 0.238 0.000 3.332 92 R HA -0.181 4.159 4.340 0.000 0.000 0.263 92 R C -1.105 175.281 176.300 0.143 0.000 1.053 92 R CA 0.451 56.632 56.100 0.135 0.000 0.705 92 R CB -1.587 28.759 30.300 0.076 0.000 1.166 92 R HN 0.187 nan 8.270 nan 0.000 0.427 93 A N 1.085 123.996 122.820 0.151 0.000 2.312 93 A HA 0.453 4.773 4.320 0.000 0.000 0.326 93 A C 0.730 178.359 177.584 0.075 0.000 1.172 93 A CA -0.552 51.558 52.037 0.122 0.000 0.821 93 A CB 1.042 20.116 19.000 0.124 0.000 1.166 93 A HN 0.458 nan 8.150 nan 0.000 0.493 94 K N 0.922 121.363 120.400 0.068 0.000 2.057 94 K HA -0.058 4.262 4.320 0.000 0.000 0.207 94 K C 0.037 176.656 176.600 0.032 0.000 1.049 94 K CA 1.101 57.417 56.287 0.048 0.000 0.931 94 K CB -0.037 32.492 32.500 0.048 0.000 0.714 94 K HN 0.703 nan 8.250 nan 0.000 0.440 95 N N -0.005 118.710 118.700 0.025 0.000 2.242 95 N HA 0.222 4.962 4.740 0.000 0.000 0.292 95 N C -1.770 173.733 175.510 -0.013 0.000 1.125 95 N CA -0.407 52.648 53.050 0.007 0.000 0.783 95 N CB 3.035 41.527 38.487 0.009 0.000 1.558 95 N HN -0.215 nan 8.380 nan 0.000 0.472 96 V N 2.035 121.934 119.914 -0.025 0.000 2.588 96 V HA 0.595 4.715 4.120 0.000 0.000 0.304 96 V C -0.767 175.303 176.094 -0.041 0.000 1.042 96 V CA -0.584 61.684 62.300 -0.053 0.000 0.877 96 V CB 1.471 33.246 31.823 -0.080 0.000 0.996 96 V HN 0.750 nan 8.190 nan 0.000 0.425 97 R N 3.106 123.579 120.500 -0.046 0.000 2.888 97 R HA 0.857 5.197 4.340 0.000 0.000 0.266 97 R C -0.763 175.517 176.300 -0.034 0.000 1.020 97 R CA -0.508 55.573 56.100 -0.031 0.000 0.963 97 R CB 1.952 32.242 30.300 -0.018 0.000 1.197 97 R HN 0.638 nan 8.270 nan 0.000 0.481 98 T N -1.123 113.422 114.554 -0.015 0.000 2.950 98 T HA 0.736 5.086 4.350 0.000 0.000 0.288 98 T C 0.023 174.728 174.700 0.010 0.000 1.035 98 T CA -0.858 61.242 62.100 -0.001 0.000 1.028 98 T CB 1.202 70.081 68.868 0.018 0.000 1.109 98 T HN 0.553 nan 8.240 nan 0.000 0.514 99 I N 1.579 122.162 120.570 0.021 0.000 2.667 99 I HA 0.322 4.492 4.170 0.000 0.000 0.288 99 I C -1.053 175.087 176.117 0.038 0.000 1.267 99 I CA -0.904 60.408 61.300 0.019 0.000 1.055 99 I CB 1.984 39.982 38.000 -0.003 0.000 1.294 99 I HN 0.558 nan 8.210 nan 0.000 0.429 100 I N 5.490 126.092 120.570 0.053 0.000 2.525 100 I HA 0.592 4.762 4.170 0.000 0.000 0.301 100 I C -0.187 175.951 176.117 0.036 0.000 0.992 100 I CA -0.690 60.657 61.300 0.079 0.000 1.162 100 I CB 1.768 39.836 38.000 0.114 0.000 1.332 100 I HN 0.490 nan 8.210 nan 0.000 0.458 101 R N 4.052 124.551 120.500 -0.001 0.000 2.626 101 R HA 0.399 4.739 4.340 0.000 0.000 0.274 101 R C -1.652 174.651 176.300 0.005 0.000 1.031 101 R CA -0.739 55.353 56.100 -0.014 0.000 0.898 101 R CB 2.226 32.474 30.300 -0.086 0.000 1.222 101 R HN 0.388 nan 8.270 nan 0.000 0.455 102 F N 1.242 121.132 119.950 -0.099 0.000 2.375 102 F HA 0.666 5.193 4.527 0.000 0.000 0.361 102 F C 0.370 176.096 175.800 -0.123 0.000 1.117 102 F CA 0.317 58.257 58.000 -0.101 0.000 1.037 102 F CB 1.283 40.244 39.000 -0.064 0.000 1.192 102 F HN 0.700 nan 8.300 nan 0.000 0.452 103 G N 5.447 113.807 108.800 -0.733 0.000 2.356 103 G HA2 0.243 4.203 3.960 0.000 0.000 0.281 103 G HA3 0.243 4.203 3.960 0.000 0.000 0.281 103 G C -1.750 172.850 174.900 -0.499 0.000 1.246 103 G CA -0.743 44.065 45.100 -0.485 0.000 0.889 103 G HN 0.491 nan 8.290 nan 0.000 0.486 104 I N 0.287 120.584 120.570 -0.455 0.000 2.315 104 I HA 0.415 4.585 4.170 0.000 0.000 0.291 104 I C -1.856 173.943 176.117 -0.530 0.000 1.006 104 I CA -2.398 58.629 61.300 -0.454 0.000 1.265 104 I CB 0.613 38.349 38.000 -0.440 0.000 1.387 104 I HN 0.166 nan 8.210 nan 0.000 0.475 105 P HA -0.215 nan 4.420 nan 0.000 0.216 105 P C 1.813 178.949 177.300 -0.274 0.000 1.167 105 P CA 2.177 65.108 63.100 -0.283 0.000 0.933 105 P CB -0.295 31.305 31.700 -0.167 0.000 0.793 106 W N 0.484 121.711 121.300 -0.122 0.000 2.468 106 W HA -0.103 4.557 4.660 -0.000 0.000 0.262 106 W C 0.860 177.324 176.519 -0.091 0.000 1.241 106 W CA 1.247 58.530 57.345 -0.105 0.000 1.232 106 W CB -1.080 28.326 29.460 -0.089 0.000 1.124 106 W HN 0.057 nan 8.180 nan 0.000 0.597 107 D N 0.570 120.213 120.400 -1.262 0.000 2.327 107 D HA -0.120 4.520 4.640 0.000 0.000 0.205 107 D C 1.926 177.905 176.300 -0.535 0.000 0.989 107 D CA 0.981 54.151 54.000 -1.383 0.000 0.873 107 D CB 0.062 39.699 40.800 -1.938 0.000 0.955 107 D HN -0.148 nan 8.370 nan 0.000 0.515 108 E N 0.305 120.248 120.200 -0.429 0.000 2.122 108 E HA -0.015 4.335 4.350 0.000 0.000 0.190 108 E C 2.313 178.818 176.600 -0.158 0.000 0.977 108 E CA 0.261 56.508 56.400 -0.254 0.000 0.820 108 E CB 0.009 29.562 29.700 -0.244 0.000 0.770 108 E HN 0.454 nan 8.360 nan 0.000 0.462 109 I N 0.761 121.252 120.570 -0.132 0.000 2.076 109 I HA -0.256 3.914 4.170 0.000 0.000 0.237 109 I C 2.351 178.460 176.117 -0.013 0.000 1.059 109 I CA 1.125 62.386 61.300 -0.064 0.000 1.317 109 I CB -0.767 37.214 38.000 -0.031 0.000 1.037 109 I HN -0.060 nan 8.210 nan 0.000 0.398 110 V N 0.853 120.800 119.914 0.055 0.000 2.688 110 V HA -0.284 3.836 4.120 0.000 0.000 0.256 110 V C 2.426 178.542 176.094 0.036 0.000 1.084 110 V CA 1.774 64.125 62.300 0.086 0.000 1.103 110 V CB -0.791 31.163 31.823 0.218 0.000 0.688 110 V HN 0.385 nan 8.190 nan 0.000 0.480 111 K N -0.391 120.003 120.400 -0.011 0.000 1.991 111 K HA -0.052 4.268 4.320 0.000 0.000 0.208 111 K C 2.049 178.637 176.600 -0.021 0.000 1.038 111 K CA 1.238 57.511 56.287 -0.024 0.000 0.943 111 K CB -0.421 32.040 32.500 -0.066 0.000 0.736 111 K HN 0.215 nan 8.250 nan 0.000 0.440 112 V N 1.846 121.738 119.914 -0.036 0.000 2.252 112 V HA -0.388 3.732 4.120 0.000 0.000 0.255 112 V C 2.312 178.397 176.094 -0.014 0.000 1.071 112 V CA 2.271 64.554 62.300 -0.028 0.000 1.050 112 V CB -1.082 30.716 31.823 -0.042 0.000 0.654 112 V HN 0.508 nan 8.190 nan 0.000 0.448 113 A N -0.624 122.190 122.820 -0.010 0.000 1.903 113 A HA -0.338 3.982 4.320 0.000 0.000 0.219 113 A C 2.175 179.763 177.584 0.007 0.000 1.191 113 A CA 2.498 54.535 52.037 0.001 0.000 0.638 113 A CB -0.622 18.383 19.000 0.008 0.000 0.823 113 A HN 0.594 nan 8.150 nan 0.000 0.451 114 E N -0.147 120.059 120.200 0.009 0.000 2.047 114 E HA -0.150 4.200 4.350 0.000 0.000 0.191 114 E C 2.078 178.682 176.600 0.007 0.000 0.987 114 E CA 1.655 58.062 56.400 0.012 0.000 0.799 114 E CB -0.155 29.554 29.700 0.015 0.000 0.752 114 E HN 0.812 nan 8.360 nan 0.000 0.449 115 E N 0.486 120.687 120.200 0.002 0.000 2.001 115 E HA -0.172 4.178 4.350 0.000 0.000 0.193 115 E C 1.843 178.444 176.600 0.003 0.000 0.994 115 E CA 0.954 57.354 56.400 0.001 0.000 0.815 115 E CB -0.377 29.321 29.700 -0.004 0.000 0.770 115 E HN 0.120 nan 8.360 nan 0.000 0.453 116 E N 1.133 121.334 120.200 0.000 0.000 2.370 116 E HA -0.244 4.106 4.350 0.000 0.000 0.205 116 E C 0.190 176.795 176.600 0.009 0.000 1.037 116 E CA 0.955 57.357 56.400 0.003 0.000 0.845 116 E CB -0.833 28.868 29.700 0.000 0.000 0.753 116 E HN 0.253 nan 8.360 nan 0.000 0.507 117 N N 0.112 118.819 118.700 0.011 0.000 2.652 117 N HA -0.190 4.550 4.740 0.000 0.000 0.281 117 N C -0.218 175.305 175.510 0.022 0.000 1.084 117 N CA 0.740 53.800 53.050 0.016 0.000 0.775 117 N CB -1.051 37.446 38.487 0.016 0.000 0.923 117 N HN 0.098 nan 8.380 nan 0.000 0.558 118 V N -0.487 119.441 119.914 0.023 0.000 3.489 118 V HA 0.510 4.630 4.120 0.000 0.000 0.297 118 V C 1.429 177.549 176.094 0.044 0.000 1.071 118 V CA 0.574 62.894 62.300 0.033 0.000 1.074 118 V CB 1.356 33.196 31.823 0.028 0.000 1.188 118 V HN 0.539 nan 8.190 nan 0.000 0.458 119 S N 0.270 116.009 115.700 0.065 0.000 2.520 119 S HA 0.478 4.948 4.470 0.000 0.000 0.219 119 S C -0.072 174.586 174.600 0.097 0.000 1.028 119 S CA 0.258 58.505 58.200 0.079 0.000 0.921 119 S CB 0.143 63.403 63.200 0.100 0.000 0.844 119 S HN 1.064 nan 8.310 nan 0.000 0.495 120 L N 0.322 121.608 121.223 0.104 0.000 2.622 120 L HA 0.624 4.964 4.340 0.000 0.000 0.258 120 L C -2.285 174.625 176.870 0.068 0.000 0.996 120 L CA -0.771 54.136 54.840 0.111 0.000 0.858 120 L CB 1.774 43.958 42.059 0.207 0.000 1.449 120 L HN 0.197 nan 8.230 nan 0.000 0.411 121 I N 4.346 124.944 120.570 0.046 0.000 2.389 121 I HA 0.420 4.590 4.170 0.000 0.000 0.288 121 I C -0.689 175.422 176.117 -0.009 0.000 0.999 121 I CA -0.807 60.495 61.300 0.005 0.000 1.129 121 I CB 1.623 39.610 38.000 -0.022 0.000 1.288 121 I HN 0.325 nan 8.210 nan 0.000 0.444 122 I N 6.749 127.305 120.570 -0.023 0.000 2.428 122 I HA 0.401 4.571 4.170 0.000 0.000 0.289 122 I C -0.269 175.728 176.117 -0.200 0.000 1.019 122 I CA -0.722 60.557 61.300 -0.034 0.000 1.351 122 I CB 1.076 39.133 38.000 0.095 0.000 1.412 122 I HN 0.360 nan 8.210 nan 0.000 0.513 123 L N 8.259 129.380 121.223 -0.169 0.000 2.438 123 L HA 0.560 4.900 4.340 0.000 0.000 0.270 123 L C -2.481 174.298 176.870 -0.152 0.000 0.972 123 L CA -1.535 53.161 54.840 -0.239 0.000 0.831 123 L CB 2.350 44.324 42.059 -0.141 0.000 1.273 123 L HN 0.311 nan 8.230 nan 0.000 0.405 124 P HA 0.196 nan 4.420 nan 0.000 0.275 124 P C 0.366 177.636 177.300 -0.050 0.000 1.227 124 P CA -0.088 62.986 63.100 -0.044 0.000 0.781 124 P CB 1.182 32.873 31.700 -0.015 0.000 0.906 125 S N 3.417 119.107 115.700 -0.016 0.000 2.349 125 S HA -0.121 4.349 4.470 0.000 0.000 0.216 125 S C 1.199 175.746 174.600 -0.088 0.000 1.033 125 S CA 1.049 59.224 58.200 -0.042 0.000 1.021 125 S CB -0.226 62.973 63.200 -0.002 0.000 0.968 125 S HN 0.299 nan 8.310 nan 0.000 0.426 134 E N 0.802 120.803 120.200 -0.331 0.000 2.442 134 E HA 0.133 4.483 4.350 0.000 0.000 0.195 134 E C -0.161 176.436 176.600 -0.006 0.000 1.030 134 E CA -0.105 56.112 56.400 -0.305 0.000 0.869 134 E CB 0.326 29.791 29.700 -0.393 0.000 0.857 134 E HN 0.286 nan 8.360 nan 0.000 0.505 135 F N 2.581 122.485 119.950 -0.077 0.000 2.546 135 F HA -0.027 4.500 4.527 -0.000 0.000 0.388 135 F C -0.061 175.740 175.800 0.002 0.000 1.051 135 F CA -0.354 57.629 58.000 -0.027 0.000 1.130 135 F CB 0.399 39.393 39.000 -0.009 0.000 1.044 135 F HN -0.088 nan 8.300 nan 0.000 0.553 136 L N 7.189 128.118 121.223 -0.489 0.000 2.307 136 L HA 0.450 4.790 4.340 0.000 0.000 0.282 136 L C 0.690 177.027 176.870 -0.888 0.000 1.051 136 L CA -0.106 54.426 54.840 -0.513 0.000 0.804 136 L CB 0.875 42.792 42.059 -0.237 0.000 1.197 136 L HN 0.749 nan 8.230 nan 0.000 0.431 137 G N 1.637 110.055 108.800 -0.637 0.000 2.614 137 G HA2 0.085 4.045 3.960 0.000 0.000 0.239 137 G HA3 0.085 4.045 3.960 0.000 0.000 0.239 137 G C 0.948 175.684 174.900 -0.274 0.000 1.240 137 G CA 0.310 45.121 45.100 -0.481 0.000 0.842 137 G HN 0.861 nan 8.290 nan 0.000 0.584 138 S N -0.537 115.080 115.700 -0.138 0.000 2.461 138 S HA -0.112 4.358 4.470 0.000 0.000 0.228 138 S C 1.982 176.539 174.600 -0.071 0.000 1.005 138 S CA 1.786 59.947 58.200 -0.064 0.000 0.942 138 S CB -0.069 63.143 63.200 0.020 0.000 0.776 138 S HN 0.655 nan 8.310 nan 0.000 0.514 139 T N 0.117 114.641 114.554 -0.051 0.000 3.037 139 T HA 0.254 4.604 4.350 0.000 0.000 0.251 139 T C 1.443 176.122 174.700 -0.035 0.000 1.079 139 T CA 0.675 62.776 62.100 0.002 0.000 1.067 139 T CB -0.157 68.739 68.868 0.047 0.000 0.948 139 T HN 0.239 nan 8.240 nan 0.000 0.496 140 V N 1.190 121.052 119.914 -0.087 0.000 2.407 140 V HA 0.018 4.138 4.120 0.000 0.000 0.245 140 V C 2.565 178.592 176.094 -0.111 0.000 1.041 140 V CA 1.518 63.760 62.300 -0.098 0.000 1.040 140 V CB -0.483 31.267 31.823 -0.122 0.000 0.671 140 V HN 0.454 nan 8.190 nan 0.000 0.455 141 M N -0.337 119.185 119.600 -0.131 0.000 2.067 141 M HA -0.193 4.287 4.480 0.000 0.000 0.260 141 M C 2.436 178.625 176.300 -0.185 0.000 1.069 141 M CA 2.075 57.292 55.300 -0.139 0.000 1.117 141 M CB -0.391 32.131 32.600 -0.130 0.000 1.334 141 M HN 0.171 nan 8.290 nan 0.000 0.407 142 R N 0.119 120.473 120.500 -0.243 0.000 2.091 142 R HA -0.110 4.230 4.340 0.000 0.000 0.238 142 R C 1.633 177.708 176.300 -0.375 0.000 1.136 142 R CA 1.696 57.530 56.100 -0.443 0.000 0.959 142 R CB -0.822 29.029 30.300 -0.749 0.000 0.856 142 R HN 0.235 nan 8.270 nan 0.000 0.437 143 V N 0.531 120.352 119.914 -0.155 0.000 2.548 143 V HA -0.126 3.994 4.120 0.000 0.000 0.249 143 V C 2.068 178.121 176.094 -0.068 0.000 1.055 143 V CA 1.246 63.528 62.300 -0.031 0.000 1.065 143 V CB -0.465 31.375 31.823 0.028 0.000 0.681 143 V HN 0.293 nan 8.190 nan 0.000 0.462 144 L N 0.254 121.421 121.223 -0.092 0.000 2.083 144 L HA -0.102 4.238 4.340 0.000 0.000 0.209 144 L C 2.455 179.273 176.870 -0.087 0.000 1.083 144 L CA 1.889 56.682 54.840 -0.078 0.000 0.752 144 L CB -0.758 41.253 42.059 -0.081 0.000 0.899 144 L HN 0.188 nan 8.230 nan 0.000 0.433 145 R N -1.109 119.313 120.500 -0.131 0.000 2.153 145 R HA -0.082 4.258 4.340 0.000 0.000 0.218 145 R C 1.825 178.052 176.300 -0.122 0.000 1.072 145 R CA 0.928 56.949 56.100 -0.132 0.000 0.990 145 R CB 0.067 30.258 30.300 -0.183 0.000 0.889 145 R HN 0.187 nan 8.270 nan 0.000 0.452 146 K N -0.175 120.144 120.400 -0.137 0.000 2.354 146 K HA 0.031 4.352 4.320 0.000 0.000 0.194 146 K C 0.164 176.757 176.600 -0.011 0.000 1.045 146 K CA 0.294 56.523 56.287 -0.097 0.000 1.026 146 K CB 0.787 33.174 32.500 -0.189 0.000 0.866 146 K HN 0.112 nan 8.250 nan 0.000 0.530 147 T N -1.095 113.457 114.554 -0.004 0.000 2.874 147 T HA 0.253 4.603 4.350 0.000 0.000 0.281 147 T C 0.666 175.370 174.700 0.006 0.000 0.994 147 T CA -0.711 61.399 62.100 0.017 0.000 1.015 147 T CB 1.265 70.145 68.868 0.021 0.000 1.028 147 T HN -0.188 nan 8.240 nan 0.000 0.523 148 K N 0.016 120.424 120.400 0.013 0.000 2.367 148 K HA 0.203 4.523 4.320 0.000 0.000 0.194 148 K C 0.428 177.035 176.600 0.011 0.000 1.027 148 K CA 0.178 56.470 56.287 0.009 0.000 1.075 148 K CB 0.178 32.685 32.500 0.011 0.000 0.845 148 K HN 0.451 nan 8.250 nan 0.000 0.529 149 K N 1.498 121.907 120.400 0.015 0.000 2.090 149 K HA 0.353 4.673 4.320 0.000 0.000 0.249 149 K C -2.441 174.171 176.600 0.020 0.000 0.995 149 K CA -2.130 54.169 56.287 0.020 0.000 0.914 149 K CB 0.055 32.570 32.500 0.024 0.000 1.057 149 K HN -0.174 nan 8.250 nan 0.000 0.462 150 P HA 0.112 nan 4.420 nan 0.000 0.275 150 P C -0.829 176.494 177.300 0.037 0.000 1.228 150 P CA -0.523 62.597 63.100 0.033 0.000 0.786 150 P CB 0.748 32.475 31.700 0.046 0.000 0.927 151 V N 3.419 123.351 119.914 0.031 0.000 2.709 151 V HA 0.662 4.782 4.120 0.000 0.000 0.308 151 V C -1.552 174.567 176.094 0.042 0.000 1.062 151 V CA -1.051 61.265 62.300 0.028 0.000 0.901 151 V CB 1.751 33.574 31.823 -0.001 0.000 1.003 151 V HN 0.371 nan 8.190 nan 0.000 0.425 152 L N 6.751 128.010 121.223 0.061 0.000 2.313 152 L HA 0.777 5.117 4.340 0.000 0.000 0.283 152 L C -0.905 175.996 176.870 0.052 0.000 1.013 152 L CA 0.033 54.924 54.840 0.084 0.000 0.816 152 L CB 1.357 43.514 42.059 0.163 0.000 1.236 152 L HN 0.725 nan 8.230 nan 0.000 0.419 153 I N 6.201 126.797 120.570 0.044 0.000 2.412 153 I HA 0.526 4.696 4.170 0.000 0.000 0.296 153 I C -0.138 176.011 176.117 0.055 0.000 0.987 153 I CA -0.222 61.091 61.300 0.023 0.000 1.180 153 I CB 1.687 39.689 38.000 0.003 0.000 1.340 153 I HN 0.645 nan 8.210 nan 0.000 0.455 154 I N 2.963 123.572 120.570 0.064 0.000 2.785 154 I HA 0.681 4.851 4.170 0.000 0.000 0.302 154 I C -0.391 175.772 176.117 0.077 0.000 1.069 154 I CA -0.447 60.910 61.300 0.096 0.000 1.045 154 I CB 2.075 40.176 38.000 0.169 0.000 1.236 154 I HN 0.496 nan 8.210 nan 0.000 0.429 155 K N 1.831 122.271 120.400 0.066 0.000 4.643 155 K HA 0.452 4.772 4.320 0.000 0.000 0.226 155 K C -0.133 176.497 176.600 0.050 0.000 1.147 155 K CA -0.569 55.749 56.287 0.052 0.000 1.941 155 K CB 0.001 32.521 32.500 0.034 0.000 2.803 155 K HN 0.532 nan 8.250 nan 0.000 0.590 156 E N 1.183 121.392 120.200 0.016 0.000 2.254 156 E HA 0.273 4.623 4.350 0.000 0.000 0.258 156 E C -0.159 176.447 176.600 0.010 0.000 1.033 156 E CA -0.526 55.883 56.400 0.015 0.000 0.893 156 E CB 1.593 31.288 29.700 -0.008 0.000 1.204 156 E HN 0.033 nan 8.360 nan 0.000 0.425 157 V N 1.180 121.100 119.914 0.010 0.000 3.681 157 V HA -0.070 4.050 4.120 0.000 0.000 0.298 157 V C 0.146 176.233 176.094 -0.013 0.000 1.097 157 V CA 0.182 62.481 62.300 -0.001 0.000 1.125 157 V CB 0.248 32.071 31.823 0.000 0.000 1.140 157 V HN 0.668 nan 8.190 nan 0.000 0.476 158 D N -0.779 119.611 120.400 -0.016 0.000 2.462 158 D HA 0.374 5.014 4.640 0.000 0.000 0.249 158 D C -0.025 176.265 176.300 -0.016 0.000 1.117 158 D CA -0.718 53.270 54.000 -0.020 0.000 0.900 158 D CB 0.213 41.000 40.800 -0.021 0.000 1.039 158 D HN 0.637 nan 8.370 nan 0.000 0.516 159 E N 0.000 120.190 120.200 -0.016 0.000 2.725 159 E HA 0.000 4.350 4.350 0.000 0.000 0.291 159 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 159 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440