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 5tsw_1_E DATA FIRST_RESID 9 DATA SEQUENCE SDKPVAHVVA NPQAEGQLQW SNRRANALLA NGVELRDNQL VVPIEGLFLI DATA SEQUENCE YSQVLFKGQG cPSTHVLLTH TISRIAVSYQ TKVNLLSAIK SPcQRETPEG DATA SEQUENCE AEAKPWYEPI YLGGVFQLEK GDRLSAEINR PDYLDFAESG QVYFGIIAL 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.597 174.600 -0.005 0.000 1.055 9 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 9 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 10 D N 0.376 120.771 120.400 -0.008 0.000 2.344 10 D HA 0.166 nan 4.640 nan 0.000 0.242 10 D C -0.772 175.522 176.300 -0.010 0.000 1.159 10 D CA 0.553 54.550 54.000 -0.006 0.000 0.859 10 D CB -0.371 40.425 40.800 -0.008 0.000 0.925 10 D HN 0.199 8.562 8.370 -0.011 0.000 0.510 11 K N -0.023 120.370 120.400 -0.012 0.000 2.248 11 K HA 0.176 nan 4.320 nan 0.000 0.281 11 K C -2.440 174.163 176.600 0.005 0.000 1.054 11 K CA -2.449 53.826 56.287 -0.020 0.000 0.903 11 K CB 0.612 33.095 32.500 -0.027 0.000 1.077 11 K HN -0.491 7.635 8.250 -0.009 0.119 0.474 12 P HA -0.130 nan 4.420 nan 0.000 0.262 12 P C -2.292 175.061 177.300 0.090 0.000 1.182 12 P CA 0.308 63.455 63.100 0.079 0.000 0.761 12 P CB 0.300 32.104 31.700 0.172 0.000 0.795 13 V N 3.748 123.702 119.914 0.067 0.000 3.120 13 V HA 0.887 nan 4.120 nan 0.000 0.303 13 V C -2.839 173.268 176.094 0.022 0.000 1.238 13 V CA -1.786 60.550 62.300 0.059 0.000 1.008 13 V CB 4.708 36.560 31.823 0.049 0.000 1.064 13 V HN -0.245 7.975 8.190 0.050 0.000 0.434 14 A N 5.578 128.399 122.820 0.002 0.000 2.604 14 A HA 0.753 nan 4.320 nan 0.000 0.295 14 A C -3.151 174.427 177.584 -0.010 0.000 1.067 14 A CA -0.291 51.715 52.037 -0.051 0.000 0.683 14 A CB 3.436 22.329 19.000 -0.177 0.000 1.281 14 A HN 0.772 8.938 8.150 0.028 0.000 0.407 15 H N 1.309 120.316 119.070 -0.106 0.000 2.809 15 H HA 0.272 nan 4.556 nan 0.000 0.268 15 H C -1.450 173.870 175.328 -0.014 0.000 1.403 15 H CA -0.051 55.963 56.048 -0.057 0.000 1.564 15 H CB 1.481 31.275 29.762 0.055 0.000 1.834 15 H HN 0.488 8.676 8.280 0.016 0.101 0.613 16 V N 2.511 122.245 119.914 -0.300 0.000 2.863 16 V HA 0.745 nan 4.120 nan 0.000 0.307 16 V C -2.239 173.855 176.094 0.001 0.000 1.061 16 V CA -2.445 59.794 62.300 -0.101 0.000 1.024 16 V CB 1.367 33.176 31.823 -0.023 0.000 1.049 16 V HN 0.007 7.944 8.190 -0.422 0.000 0.471 17 V N -4.185 115.874 119.914 0.243 0.000 3.155 17 V HA 0.890 nan 4.120 nan 0.000 0.313 17 V C -1.489 174.846 176.094 0.400 0.000 1.162 17 V CA -3.416 59.099 62.300 0.359 0.000 1.048 17 V CB 3.822 35.774 31.823 0.214 0.000 1.092 17 V HN 0.686 9.008 8.190 0.220 0.000 0.447 18 A N -1.112 121.855 122.820 0.245 0.000 2.440 18 A HA 0.160 nan 4.320 nan 0.000 0.251 18 A C -1.783 175.712 177.584 -0.149 0.000 1.089 18 A CA -0.314 51.715 52.037 -0.013 0.000 0.779 18 A CB 0.566 19.616 19.000 0.082 0.000 1.022 18 A HN -0.186 8.134 8.150 0.284 0.000 0.492 19 N N 3.597 122.177 118.700 -0.201 0.000 2.411 19 N HA 0.185 nan 4.740 nan 0.000 0.259 19 N C -0.315 174.877 175.510 -0.530 0.000 1.103 19 N CA -3.296 49.605 53.050 -0.249 0.000 0.954 19 N CB 0.888 39.292 38.487 -0.138 0.000 1.085 19 N HN -0.003 8.270 8.380 -0.179 0.000 0.485 20 P HA -0.220 nan 4.420 nan 0.000 0.220 20 P C 0.186 177.215 177.300 -0.452 0.000 1.148 20 P CA 1.447 63.888 63.100 -1.097 0.000 0.803 20 P CB 0.575 31.872 31.700 -0.673 0.000 0.782 21 Q N 0.549 120.197 119.800 -0.253 0.000 3.006 21 Q HA 0.039 nan 4.340 nan 0.000 0.260 21 Q C -1.165 174.787 176.000 -0.080 0.000 1.356 21 Q CA -0.201 55.535 55.803 -0.112 0.000 1.070 21 Q CB -1.436 27.252 28.738 -0.084 0.000 1.507 21 Q HN 0.056 8.434 8.270 -0.264 -0.267 0.568 22 A N 1.147 123.943 122.820 -0.041 0.000 2.603 22 A HA 0.066 nan 4.320 nan 0.000 0.277 22 A C -1.295 176.291 177.584 0.003 0.000 1.158 22 A CA 0.314 52.339 52.037 -0.021 0.000 0.962 22 A CB 0.575 19.555 19.000 -0.034 0.000 1.189 22 A HN -0.212 7.894 8.150 -0.006 0.041 0.552 23 E N -0.757 119.452 120.200 0.015 0.000 2.252 23 E HA -0.257 nan 4.350 nan 0.000 0.199 23 E C 0.115 176.715 176.600 -0.000 0.000 1.352 23 E CA 0.155 56.559 56.400 0.006 0.000 0.682 23 E CB -2.961 26.734 29.700 -0.007 0.000 1.142 23 E HN 0.083 8.456 8.360 0.021 0.000 0.367 24 G N -2.699 106.109 108.800 0.013 0.000 2.305 24 G HA2 -0.382 nan 3.960 nan 0.000 0.287 24 G HA3 -0.382 nan 3.960 nan 0.000 0.287 24 G C -1.124 173.752 174.900 -0.040 0.000 1.036 24 G CA 0.652 45.738 45.100 -0.024 0.000 0.887 24 G HN 0.357 8.675 8.290 0.046 0.000 0.505 25 Q N -2.487 117.302 119.800 -0.018 0.000 2.943 25 Q HA 0.130 nan 4.340 nan 0.000 0.328 25 Q C -2.178 173.775 176.000 -0.078 0.000 0.934 25 Q CA -0.792 54.977 55.803 -0.056 0.000 0.782 25 Q CB 2.939 31.643 28.738 -0.058 0.000 1.470 25 Q HN -0.403 7.886 8.270 0.031 0.000 0.503 26 L N -0.103 121.016 121.223 -0.173 0.000 2.283 26 L HA 0.268 nan 4.340 nan 0.000 0.281 26 L C -1.072 175.524 176.870 -0.457 0.000 1.033 26 L CA -1.159 53.468 54.840 -0.355 0.000 0.848 26 L CB 0.489 42.281 42.059 -0.444 0.000 1.226 26 L HN 0.174 8.312 8.230 -0.154 0.000 0.429 27 Q N 6.477 126.046 119.800 -0.386 0.000 2.341 27 Q HA 0.247 nan 4.340 nan 0.000 0.268 27 Q C -0.955 174.876 176.000 -0.282 0.000 1.013 27 Q CA -1.629 54.001 55.803 -0.287 0.000 0.798 27 Q CB 2.233 30.896 28.738 -0.125 0.000 1.253 27 Q HN 0.130 8.227 8.270 -0.288 0.000 0.457 28 W N 7.445 128.773 121.300 0.046 0.000 2.170 28 W HA -0.041 nan 4.660 nan 0.000 0.336 28 W C -0.423 176.108 176.519 0.019 0.000 1.283 28 W CA -0.089 57.288 57.345 0.054 0.000 1.224 28 W CB 0.921 30.448 29.460 0.111 0.000 1.132 28 W HN 0.736 9.226 8.180 -0.131 -0.389 0.571 29 S N -0.718 115.161 115.700 0.298 0.000 2.533 29 S HA 0.310 nan 4.470 nan 0.000 0.271 29 S C -0.918 173.751 174.600 0.114 0.000 1.143 29 S CA -1.648 56.639 58.200 0.144 0.000 0.891 29 S CB 1.447 64.688 63.200 0.069 0.000 1.105 29 S HN 0.249 8.798 8.310 0.398 0.000 0.468 30 N N 3.964 122.706 118.700 0.071 0.000 2.220 30 N HA 0.094 nan 4.740 nan 0.000 0.195 30 N C 0.436 175.975 175.510 0.048 0.000 1.123 30 N CA 0.376 53.458 53.050 0.055 0.000 0.874 30 N CB 0.245 38.752 38.487 0.034 0.000 0.995 30 N HN 0.523 8.941 8.380 0.062 0.000 0.498 31 R N 1.199 121.723 120.500 0.039 0.000 4.792 31 R HA 0.066 nan 4.340 nan 0.000 0.205 31 R C -0.699 175.615 176.300 0.024 0.000 1.875 31 R CA -0.562 55.553 56.100 0.026 0.000 1.588 31 R CB -2.490 27.818 30.300 0.014 0.000 1.401 31 R HN -0.327 7.909 8.270 0.042 0.060 0.834 32 R N -0.330 120.192 120.500 0.037 0.000 2.710 32 R HA 0.102 nan 4.340 nan 0.000 0.270 32 R C -2.537 173.792 176.300 0.049 0.000 1.021 32 R CA -1.020 55.104 56.100 0.039 0.000 0.889 32 R CB 3.362 33.693 30.300 0.053 0.000 1.243 32 R HN -0.398 7.842 8.270 0.045 0.058 0.464 33 A N 1.182 124.027 122.820 0.043 0.000 2.450 33 A HA 0.007 nan 4.320 nan 0.000 0.255 33 A C -0.168 177.452 177.584 0.060 0.000 1.096 33 A CA 0.381 52.443 52.037 0.042 0.000 0.778 33 A CB -0.061 18.957 19.000 0.031 0.000 1.031 33 A HN 0.306 8.478 8.150 0.036 0.000 0.494 34 N N -1.135 117.597 118.700 0.055 0.000 2.862 34 N HA -0.302 nan 4.740 nan 0.000 0.246 34 N C -1.782 173.808 175.510 0.133 0.000 1.101 34 N CA 0.757 53.842 53.050 0.058 0.000 0.679 34 N CB -1.684 36.827 38.487 0.039 0.000 0.986 34 N HN 0.400 8.806 8.380 0.043 0.000 0.557 35 A N -4.577 118.323 122.820 0.134 0.000 2.469 35 A HA 0.533 nan 4.320 nan 0.000 0.299 35 A C -1.807 175.850 177.584 0.122 0.000 1.098 35 A CA -0.620 51.533 52.037 0.193 0.000 0.737 35 A CB 3.357 22.438 19.000 0.135 0.000 1.312 35 A HN -0.202 8.001 8.150 0.088 0.000 0.414 36 L N -1.587 119.711 121.223 0.125 0.000 2.415 36 L HA 0.450 nan 4.340 nan 0.000 0.256 36 L C -1.496 175.393 176.870 0.032 0.000 1.010 36 L CA -0.696 54.186 54.840 0.070 0.000 0.826 36 L CB 4.042 46.145 42.059 0.074 0.000 1.405 36 L HN 0.147 8.360 8.230 0.160 0.113 0.410 37 L N 0.604 121.836 121.223 0.015 0.000 2.511 37 L HA 0.215 nan 4.340 nan 0.000 0.247 37 L C -1.981 174.890 176.870 0.001 0.000 1.180 37 L CA 0.621 55.457 54.840 -0.008 0.000 0.919 37 L CB 0.407 42.460 42.059 -0.011 0.000 1.095 37 L HN 0.242 8.484 8.230 0.021 0.000 0.534 38 A N 2.834 125.658 122.820 0.006 0.000 2.483 38 A HA 0.500 nan 4.320 nan 0.000 0.286 38 A C -1.329 176.264 177.584 0.015 0.000 1.207 38 A CA -0.751 51.292 52.037 0.011 0.000 0.764 38 A CB 3.172 22.180 19.000 0.013 0.000 1.341 38 A HN 0.703 8.857 8.150 0.007 0.000 0.428 39 N N -1.707 117.002 118.700 0.015 0.000 2.727 39 N HA -0.308 nan 4.740 nan 0.000 0.249 39 N C -0.350 175.176 175.510 0.028 0.000 1.048 39 N CA 1.172 54.235 53.050 0.020 0.000 0.714 39 N CB -1.919 36.581 38.487 0.022 0.000 0.959 39 N HN 0.484 8.871 8.380 0.012 0.000 0.544 40 G N -7.245 101.567 108.800 0.019 0.000 2.234 40 G HA2 -0.491 nan 3.960 nan 0.000 0.235 40 G HA3 -0.491 nan 3.960 nan 0.000 0.235 40 G C -0.535 174.371 174.900 0.010 0.000 0.997 40 G CA -0.055 45.057 45.100 0.019 0.000 0.623 40 G HN 0.075 8.373 8.290 0.013 0.000 0.514 41 V N 2.589 122.508 119.914 0.007 0.000 2.572 41 V HA -0.129 nan 4.120 nan 0.000 0.291 41 V C -0.526 175.545 176.094 -0.039 0.000 1.039 41 V CA 0.896 63.181 62.300 -0.026 0.000 1.055 41 V CB -0.405 31.397 31.823 -0.035 0.000 0.969 41 V HN -0.618 7.515 8.190 0.017 0.066 0.482 42 E N 5.641 125.810 120.200 -0.053 0.000 2.299 42 E HA 0.340 nan 4.350 nan 0.000 0.265 42 E C -1.766 174.803 176.600 -0.052 0.000 0.911 42 E CA -2.519 53.857 56.400 -0.040 0.000 0.789 42 E CB 3.857 33.542 29.700 -0.025 0.000 1.246 42 E HN -0.341 7.979 8.360 -0.066 0.000 0.427 43 L N 1.570 122.777 121.223 -0.026 0.000 2.276 43 L HA 0.370 nan 4.340 nan 0.000 0.286 43 L C -0.635 176.243 176.870 0.014 0.000 1.024 43 L CA -0.417 54.420 54.840 -0.006 0.000 0.826 43 L CB 0.978 43.051 42.059 0.023 0.000 1.211 43 L HN 0.399 8.620 8.230 -0.016 0.000 0.422 44 R N 5.756 126.266 120.500 0.017 0.000 1.616 44 R HA 0.092 nan 4.340 nan 0.000 0.123 44 R C 0.317 176.641 176.300 0.040 0.000 1.531 44 R CA 0.700 56.813 56.100 0.021 0.000 1.791 44 R CB 0.617 30.923 30.300 0.011 0.000 0.943 44 R HN 0.948 9.225 8.270 0.012 0.000 0.574 45 D N 1.279 121.706 120.400 0.045 0.000 2.943 45 D HA 0.071 nan 4.640 nan 0.000 0.249 45 D C -0.783 175.567 176.300 0.083 0.000 1.231 45 D CA 0.271 54.301 54.000 0.051 0.000 0.979 45 D CB -1.521 39.300 40.800 0.034 0.000 1.053 45 D HN -0.003 8.391 8.370 0.039 0.000 0.504 46 N N -1.664 117.108 118.700 0.120 0.000 2.850 46 N HA -0.443 nan 4.740 nan 0.000 0.249 46 N C -2.033 173.670 175.510 0.323 0.000 1.060 46 N CA 1.543 54.725 53.050 0.219 0.000 0.825 46 N CB -0.191 38.391 38.487 0.158 0.000 1.132 46 N HN -0.295 8.065 8.380 0.100 0.080 0.564 47 Q N -5.157 114.758 119.800 0.192 0.000 2.413 47 Q HA 0.504 nan 4.340 nan 0.000 0.276 47 Q C -1.580 174.448 176.000 0.046 0.000 1.099 47 Q CA -1.657 54.241 55.803 0.157 0.000 0.814 47 Q CB 3.266 32.059 28.738 0.091 0.000 1.379 47 Q HN -0.660 7.638 8.270 0.131 0.050 0.436 48 L N 1.081 122.278 121.223 -0.043 0.000 2.289 48 L HA 0.586 nan 4.340 nan 0.000 0.285 48 L C -1.112 175.669 176.870 -0.148 0.000 1.049 48 L CA -0.655 54.078 54.840 -0.179 0.000 0.804 48 L CB 0.951 42.755 42.059 -0.426 0.000 1.195 48 L HN -0.116 8.124 8.230 0.017 0.000 0.428 49 V N 3.766 123.606 119.914 -0.124 0.000 2.407 49 V HA 0.335 nan 4.120 nan 0.000 0.278 49 V C -0.088 175.924 176.094 -0.138 0.000 1.037 49 V CA -1.131 61.104 62.300 -0.109 0.000 0.900 49 V CB -0.010 31.776 31.823 -0.062 0.000 0.983 49 V HN 0.604 8.621 8.190 -0.110 0.107 0.459 50 V N 8.099 127.908 119.914 -0.176 0.000 2.439 50 V HA 0.198 nan 4.120 nan 0.000 0.271 50 V C -0.523 175.535 176.094 -0.060 0.000 1.040 50 V CA -1.560 60.611 62.300 -0.215 0.000 1.002 50 V CB -0.590 30.989 31.823 -0.408 0.000 1.000 50 V HN 0.691 8.781 8.190 -0.166 0.000 0.477 51 P HA -0.095 nan 4.420 nan 0.000 0.214 51 P C -0.585 176.762 177.300 0.079 0.000 1.162 51 P CA 2.662 65.795 63.100 0.055 0.000 0.879 51 P CB 0.657 32.404 31.700 0.079 0.000 0.786 52 I N -5.219 115.442 120.570 0.152 0.000 3.322 52 I HA 0.197 nan 4.170 nan 0.000 0.313 52 I C -1.680 174.564 176.117 0.211 0.000 1.129 52 I CA -2.847 58.536 61.300 0.137 0.000 0.963 52 I CB 2.819 40.881 38.000 0.104 0.000 1.273 52 I HN -0.775 7.583 8.210 0.248 0.000 0.473 53 E N 0.699 120.991 120.200 0.154 0.000 2.349 53 E HA 0.080 nan 4.350 nan 0.000 0.262 53 E C -1.522 175.193 176.600 0.192 0.000 1.088 53 E CA -0.498 56.012 56.400 0.184 0.000 0.899 53 E CB 1.672 31.435 29.700 0.105 0.000 1.044 53 E HN 0.090 8.511 8.360 0.103 0.000 0.420 54 G N 2.261 111.213 108.800 0.253 0.000 2.356 54 G HA2 -0.106 nan 3.960 nan 0.000 0.300 54 G HA3 -0.106 nan 3.960 nan 0.000 0.300 54 G C -2.756 172.229 174.900 0.140 0.000 1.331 54 G CA -0.224 44.923 45.100 0.079 0.000 0.905 54 G HN 0.350 8.826 8.290 0.310 0.000 0.587 55 L N 0.703 121.903 121.223 -0.039 0.000 2.331 55 L HA 0.701 nan 4.340 nan 0.000 0.278 55 L C -0.897 175.905 176.870 -0.114 0.000 1.106 55 L CA -0.194 54.673 54.840 0.046 0.000 0.824 55 L CB 0.820 42.875 42.059 -0.006 0.000 1.142 55 L HN 0.274 8.438 8.230 -0.110 0.000 0.443 56 F N 2.472 122.478 119.950 0.093 0.000 2.551 56 F HA 0.611 nan 4.527 nan 0.000 0.316 56 F C -1.626 174.262 175.800 0.146 0.000 1.089 56 F CA -1.614 56.445 58.000 0.098 0.000 0.915 56 F CB 3.503 42.551 39.000 0.081 0.000 1.186 56 F HN 0.584 9.171 8.300 0.477 0.000 0.456 57 L N 2.680 124.080 121.223 0.295 0.000 2.265 57 L HA 0.620 nan 4.340 nan 0.000 0.288 57 L C -1.924 175.163 176.870 0.361 0.000 1.058 57 L CA -0.745 54.270 54.840 0.293 0.000 0.809 57 L CB 0.954 43.153 42.059 0.234 0.000 1.179 57 L HN 0.414 8.788 8.230 0.240 0.000 0.429 58 I N 7.068 127.865 120.570 0.379 0.000 2.474 58 I HA 0.722 nan 4.170 nan 0.000 0.294 58 I C -1.881 174.441 176.117 0.341 0.000 1.005 58 I CA -1.077 60.390 61.300 0.278 0.000 1.113 58 I CB 1.821 39.956 38.000 0.224 0.000 1.289 58 I HN 0.907 9.247 8.210 0.403 0.112 0.436 59 Y N 3.139 123.546 120.300 0.177 0.000 2.609 59 Y HA 0.785 nan 4.550 nan 0.000 0.336 59 Y C -2.775 173.153 175.900 0.046 0.000 1.129 59 Y CA -2.315 55.834 58.100 0.081 0.000 1.040 59 Y CB 2.951 41.537 38.460 0.211 0.000 1.310 59 Y HN 0.679 8.825 8.280 -0.223 0.000 0.460 60 S N -1.097 114.551 115.700 -0.087 0.000 2.542 60 S HA 0.402 nan 4.470 nan 0.000 0.276 60 S C -2.695 171.792 174.600 -0.188 0.000 1.148 60 S CA -0.087 58.066 58.200 -0.079 0.000 0.886 60 S CB 2.435 65.516 63.200 -0.198 0.000 1.109 60 S HN 0.572 8.654 8.310 -0.381 0.000 0.458 61 Q N 5.522 125.106 119.800 -0.361 0.000 2.372 61 Q HA 0.882 nan 4.340 nan 0.000 0.273 61 Q C -2.451 173.297 176.000 -0.420 0.000 1.078 61 Q CA -1.515 54.033 55.803 -0.424 0.000 0.806 61 Q CB 4.675 32.960 28.738 -0.755 0.000 1.332 61 Q HN 0.352 8.340 8.270 -0.469 0.000 0.435 62 V N -0.713 118.959 119.914 -0.403 0.000 2.808 62 V HA 0.549 nan 4.120 nan 0.000 0.308 62 V C -2.911 172.942 176.094 -0.403 0.000 1.099 62 V CA -2.257 59.725 62.300 -0.529 0.000 0.920 62 V CB 3.046 34.295 31.823 -0.956 0.000 1.014 62 V HN 0.612 8.649 8.190 -0.255 0.000 0.425 63 L N 3.716 124.735 121.223 -0.340 0.000 2.313 63 L HA 0.871 nan 4.340 nan 0.000 0.283 63 L C -2.007 174.726 176.870 -0.229 0.000 1.013 63 L CA -1.774 52.988 54.840 -0.131 0.000 0.816 63 L CB 2.746 44.819 42.059 0.024 0.000 1.236 63 L HN 0.101 8.126 8.230 -0.343 0.000 0.419 64 F N 6.607 126.584 119.950 0.045 0.000 2.425 64 F HA 0.765 nan 4.527 nan 0.000 0.331 64 F C -1.594 174.091 175.800 -0.191 0.000 1.085 64 F CA -1.147 56.856 58.000 0.006 0.000 1.028 64 F CB 3.157 42.273 39.000 0.194 0.000 1.177 64 F HN 0.732 9.121 8.300 0.334 0.111 0.487 65 K N 2.134 122.309 120.400 -0.374 0.000 2.542 65 K HA 0.658 nan 4.320 nan 0.000 0.259 65 K C -1.877 174.006 176.600 -1.194 0.000 0.932 65 K CA -0.930 54.766 56.287 -0.984 0.000 0.820 65 K CB 4.211 36.192 32.500 -0.866 0.000 1.345 65 K HN 0.490 8.617 8.250 -0.206 0.000 0.432 66 G N 1.899 109.618 108.800 -1.802 0.000 2.759 66 G HA2 0.150 nan 3.960 nan 0.000 0.297 66 G HA3 0.150 nan 3.960 nan 0.000 0.297 66 G C -2.737 171.624 174.900 -0.899 0.000 1.434 66 G CA 0.522 44.923 45.100 -1.164 0.000 0.980 66 G HN 0.172 7.184 8.290 -2.130 0.000 0.531 67 Q N 0.926 120.520 119.800 -0.344 0.000 2.322 67 Q HA 0.197 nan 4.340 nan 0.000 0.256 67 Q C 0.286 176.288 176.000 0.004 0.000 0.960 67 Q CA -1.537 54.163 55.803 -0.171 0.000 0.934 67 Q CB -0.409 28.268 28.738 -0.101 0.000 1.200 67 Q HN 0.321 8.463 8.270 -0.213 0.000 0.435 68 G N 3.171 112.034 108.800 0.104 0.000 2.814 68 G HA2 -0.401 nan 3.960 nan 0.000 0.677 68 G HA3 -0.401 nan 3.960 nan 0.000 0.677 68 G C -2.040 173.055 174.900 0.326 0.000 1.429 68 G CA -0.482 44.728 45.100 0.183 0.000 0.868 68 G HN 0.113 8.336 8.290 0.093 0.123 0.553 69 c N 2.115 120.836 118.600 0.201 0.000 2.242 69 c HA 0.359 nan 4.570 nan 0.000 0.317 69 c C -1.209 172.936 174.090 0.092 0.000 1.087 69 c CA -2.926 53.484 56.329 0.135 0.000 1.535 69 c CB -0.459 42.056 42.510 0.007 0.000 1.893 69 c HN 0.102 8.411 8.230 0.132 0.000 0.426 70 P HA -0.222 nan 4.420 nan 0.000 0.208 70 P C -1.170 176.140 177.300 0.017 0.000 1.341 70 P CA 0.856 64.015 63.100 0.098 0.000 1.235 70 P CB -1.321 30.481 31.700 0.170 0.000 1.764 71 S N 4.121 119.808 115.700 -0.022 0.000 3.055 71 S HA -0.426 nan 4.470 nan 0.000 0.628 71 S C -0.090 174.396 174.600 -0.190 0.000 3.040 71 S CA 1.105 59.249 58.200 -0.094 0.000 3.787 71 S CB -0.823 62.339 63.200 -0.062 0.000 0.299 71 S HN 0.294 8.567 8.310 -0.002 0.036 1.470 72 T N 2.357 116.777 114.554 -0.223 0.000 1.917 72 T HA -0.307 nan 4.350 nan 0.000 0.501 72 T C -0.547 173.824 174.700 -0.549 0.000 0.847 72 T CA 2.114 64.049 62.100 -0.275 0.000 1.965 72 T CB 0.201 69.008 68.868 -0.102 0.000 1.321 72 T HN 0.107 8.248 8.240 -0.165 0.000 0.483 73 H N 0.622 119.669 119.070 -0.039 0.000 2.840 73 H HA 0.207 nan 4.556 nan 0.000 0.340 73 H C -0.956 174.323 175.328 -0.081 0.000 1.004 73 H CA -0.640 55.363 56.048 -0.075 0.000 1.288 73 H CB 2.074 31.787 29.762 -0.082 0.000 1.607 73 H HN -0.012 8.234 8.280 -0.058 0.000 0.522 74 V N 5.799 125.716 119.914 0.005 0.000 2.488 74 V HA 0.102 nan 4.120 nan 0.000 0.277 74 V C -1.241 174.766 176.094 -0.146 0.000 1.046 74 V CA -0.400 61.863 62.300 -0.063 0.000 0.986 74 V CB 0.021 31.760 31.823 -0.140 0.000 0.989 74 V HN 0.472 8.655 8.190 -0.011 0.000 0.475 75 L N 5.052 126.211 121.223 -0.106 0.000 2.341 75 L HA 0.680 nan 4.340 nan 0.000 0.278 75 L C -0.974 175.792 176.870 -0.174 0.000 1.005 75 L CA -1.075 53.681 54.840 -0.141 0.000 0.818 75 L CB 2.019 44.029 42.059 -0.082 0.000 1.259 75 L HN 0.057 8.258 8.230 -0.049 0.000 0.418 76 L N 4.044 125.101 121.223 -0.277 0.000 2.341 76 L HA 0.512 nan 4.340 nan 0.000 0.278 76 L C -1.559 175.180 176.870 -0.218 0.000 1.005 76 L CA -1.935 52.651 54.840 -0.425 0.000 0.818 76 L CB 1.910 43.367 42.059 -1.002 0.000 1.259 76 L HN 1.140 9.094 8.230 -0.272 0.114 0.418 77 T N 0.406 114.931 114.554 -0.049 0.000 2.900 77 T HA 0.660 nan 4.350 nan 0.000 0.295 77 T C -2.030 172.841 174.700 0.286 0.000 1.044 77 T CA -1.873 60.285 62.100 0.097 0.000 0.995 77 T CB 2.771 71.674 68.868 0.058 0.000 1.072 77 T HN 0.497 9.042 8.240 -0.032 -0.324 0.473 78 H N 2.922 122.079 119.070 0.144 0.000 2.782 78 H HA 0.659 nan 4.556 nan 0.000 0.347 78 H C -2.400 172.951 175.328 0.038 0.000 1.038 78 H CA -1.714 54.410 56.048 0.126 0.000 1.255 78 H CB 3.103 32.956 29.762 0.152 0.000 1.623 78 H HN -0.114 8.314 8.280 0.247 0.000 0.525 79 T N 3.628 118.127 114.554 -0.092 0.000 2.971 79 T HA 0.587 nan 4.350 nan 0.000 0.304 79 T C -1.982 172.559 174.700 -0.265 0.000 1.038 79 T CA -1.157 60.832 62.100 -0.185 0.000 1.007 79 T CB 2.223 71.050 68.868 -0.068 0.000 1.055 79 T HN 0.985 9.251 8.240 0.043 0.000 0.451 80 I N 6.145 126.524 120.570 -0.319 0.000 2.336 80 I HA 0.562 nan 4.170 nan 0.000 0.292 80 I C -1.376 174.599 176.117 -0.237 0.000 0.991 80 I CA -1.272 59.829 61.300 -0.331 0.000 1.227 80 I CB 1.818 39.591 38.000 -0.378 0.000 1.366 80 I HN 0.850 8.771 8.210 -0.297 0.111 0.466 81 S N 6.916 122.506 115.700 -0.183 0.000 2.536 81 S HA 0.734 nan 4.470 nan 0.000 0.298 81 S C -2.022 172.496 174.600 -0.137 0.000 1.083 81 S CA -1.514 56.597 58.200 -0.147 0.000 0.995 81 S CB 2.581 65.727 63.200 -0.090 0.000 1.058 81 S HN 0.592 8.693 8.310 -0.169 0.108 0.488 82 R N 4.453 124.867 120.500 -0.143 0.000 2.196 82 R HA 0.331 nan 4.340 nan 0.000 0.340 82 R C -0.739 175.518 176.300 -0.072 0.000 1.043 82 R CA -0.821 55.206 56.100 -0.121 0.000 0.883 82 R CB 0.535 30.760 30.300 -0.126 0.000 1.078 82 R HN 0.524 8.708 8.270 -0.143 0.000 0.462 83 I N 8.040 128.576 120.570 -0.057 0.000 2.574 83 I HA -0.258 nan 4.170 nan 0.000 0.291 83 I C -0.722 175.375 176.117 -0.033 0.000 1.131 83 I CA -0.678 60.600 61.300 -0.036 0.000 1.352 83 I CB -0.323 37.661 38.000 -0.026 0.000 1.431 83 I HN 0.582 8.638 8.210 -0.063 0.116 0.543 84 A N 8.546 131.351 122.820 -0.025 0.000 2.421 84 A HA -0.282 nan 4.320 nan 0.000 0.301 84 A C 0.129 177.704 177.584 -0.014 0.000 1.184 84 A CA 1.375 53.402 52.037 -0.016 0.000 1.151 84 A CB -1.265 17.729 19.000 -0.009 0.000 0.849 84 A HN 0.061 8.196 8.150 -0.025 0.000 0.489 85 V N -3.949 115.956 119.914 -0.016 0.000 0.634 85 V HA -0.530 nan 4.120 nan 0.000 0.092 85 V C 0.166 176.251 176.094 -0.015 0.000 1.477 85 V CA 1.829 64.122 62.300 -0.013 0.000 3.275 85 V CB -1.388 30.434 31.823 -0.003 0.000 0.536 85 V HN 0.327 8.506 8.190 -0.019 0.000 0.542 86 S N 0.860 116.554 115.700 -0.009 0.000 2.776 86 S HA 0.304 nan 4.470 nan 0.000 0.284 86 S C -0.714 173.883 174.600 -0.006 0.000 1.160 86 S CA -0.217 57.978 58.200 -0.008 0.000 1.051 86 S CB 1.494 64.691 63.200 -0.005 0.000 1.037 86 S HN 0.101 8.397 8.310 -0.007 0.010 0.485 87 Y N -0.461 119.835 120.300 -0.006 0.000 4.787 87 Y HA -0.393 nan 4.550 nan 0.000 0.224 87 Y C -1.313 174.585 175.900 -0.004 0.000 1.017 87 Y CA 0.998 59.096 58.100 -0.004 0.000 1.949 87 Y CB -2.895 35.565 38.460 -0.002 0.000 1.605 87 Y HN 0.307 8.582 8.280 -0.008 0.000 0.587 88 Q N -2.477 117.320 119.800 -0.005 0.000 2.256 88 Q HA 0.090 nan 4.340 nan 0.000 0.232 88 Q C -0.203 175.793 176.000 -0.006 0.000 0.965 88 Q CA -1.385 54.416 55.803 -0.004 0.000 0.908 88 Q CB 1.340 30.077 28.738 -0.002 0.000 1.209 88 Q HN -0.589 7.582 8.270 -0.006 0.095 0.489 89 T N 1.042 115.593 114.554 -0.004 0.000 2.447 89 T HA -0.273 nan 4.350 nan 0.000 0.224 89 T C 0.083 174.777 174.700 -0.010 0.000 1.058 89 T CA 0.808 62.905 62.100 -0.005 0.000 1.224 89 T CB 0.118 68.984 68.868 -0.002 0.000 1.029 89 T HN 0.071 8.310 8.240 -0.002 0.000 0.475 90 K N 7.392 127.785 120.400 -0.012 0.000 2.436 90 K HA -0.037 nan 4.320 nan 0.000 0.282 90 K C -1.040 175.546 176.600 -0.023 0.000 1.044 90 K CA 0.378 56.653 56.287 -0.020 0.000 1.028 90 K CB 0.546 33.035 32.500 -0.017 0.000 0.919 90 K HN -0.013 8.232 8.250 -0.009 0.000 0.474 91 V N 7.842 127.737 119.914 -0.032 0.000 2.384 91 V HA 0.266 nan 4.120 nan 0.000 0.287 91 V C -1.669 174.393 176.094 -0.054 0.000 1.020 91 V CA -2.205 60.078 62.300 -0.030 0.000 0.850 91 V CB 2.909 34.722 31.823 -0.015 0.000 0.987 91 V HN 0.004 8.171 8.190 -0.038 0.000 0.436 92 N N 8.445 127.117 118.700 -0.046 0.000 2.438 92 N HA 0.096 nan 4.740 nan 0.000 0.267 92 N C -0.350 175.115 175.510 -0.076 0.000 1.222 92 N CA 0.699 53.709 53.050 -0.067 0.000 0.930 92 N CB -0.476 37.986 38.487 -0.042 0.000 1.083 92 N HN 0.562 8.925 8.380 -0.028 0.000 0.476 93 L N 4.124 125.247 121.223 -0.167 0.000 2.221 93 L HA 0.063 nan 4.340 nan 0.000 0.202 93 L C 0.075 176.908 176.870 -0.062 0.000 1.074 93 L CA 1.936 56.633 54.840 -0.239 0.000 0.795 93 L CB 0.834 42.406 42.059 -0.812 0.000 0.960 93 L HN 0.821 8.827 8.230 -0.202 0.103 0.458 94 L N -4.349 116.808 121.223 -0.110 0.000 2.422 94 L HA 0.403 nan 4.340 nan 0.000 0.264 94 L C -1.871 174.945 176.870 -0.090 0.000 0.984 94 L CA -0.694 54.123 54.840 -0.037 0.000 0.819 94 L CB 4.175 46.204 42.059 -0.050 0.000 1.330 94 L HN -0.513 7.607 8.230 -0.184 0.000 0.410 95 S N 1.379 117.055 115.700 -0.040 0.000 2.543 95 S HA 0.686 nan 4.470 nan 0.000 0.274 95 S C -2.149 172.459 174.600 0.013 0.000 1.149 95 S CA 0.020 58.197 58.200 -0.038 0.000 0.866 95 S CB 1.912 65.099 63.200 -0.021 0.000 1.111 95 S HN -0.091 8.222 8.310 0.004 0.000 0.457 96 A N 4.249 127.093 122.820 0.041 0.000 2.594 96 A HA 0.546 nan 4.320 nan 0.000 0.291 96 A C -2.656 174.970 177.584 0.070 0.000 1.105 96 A CA -0.430 51.648 52.037 0.070 0.000 0.694 96 A CB 2.990 22.055 19.000 0.109 0.000 1.291 96 A HN 0.499 8.676 8.150 0.045 0.000 0.410 97 I N -1.646 118.951 120.570 0.044 0.000 2.769 97 I HA 0.625 nan 4.170 nan 0.000 0.298 97 I C -1.360 174.746 176.117 -0.019 0.000 1.128 97 I CA -0.692 60.612 61.300 0.007 0.000 1.031 97 I CB 3.876 41.869 38.000 -0.012 0.000 1.235 97 I HN 0.098 8.334 8.210 0.043 0.000 0.423 98 K N 3.971 124.325 120.400 -0.077 0.000 2.523 98 K HA 0.399 nan 4.320 nan 0.000 0.257 98 K C -2.019 174.462 176.600 -0.198 0.000 0.932 98 K CA -0.837 55.380 56.287 -0.115 0.000 0.812 98 K CB 4.366 36.808 32.500 -0.097 0.000 1.326 98 K HN 0.763 8.950 8.250 -0.105 0.000 0.433 99 S N 3.587 119.163 115.700 -0.208 0.000 2.653 99 S HA 0.434 nan 4.470 nan 0.000 0.272 99 S C -1.638 172.761 174.600 -0.334 0.000 1.221 99 S CA -2.827 55.214 58.200 -0.265 0.000 1.149 99 S CB 0.538 63.617 63.200 -0.202 0.000 1.029 99 S HN 0.124 8.332 8.310 -0.169 0.000 0.481 100 P HA -0.014 nan 4.420 nan 0.000 0.222 100 P C -0.963 175.992 177.300 -0.575 0.000 1.153 100 P CA 0.760 63.462 63.100 -0.664 0.000 0.798 100 P CB 0.439 31.308 31.700 -1.385 0.000 0.796 101 c N 0.137 118.436 118.600 -0.501 0.000 2.273 101 c HA 0.218 nan 4.570 nan 0.000 0.328 101 c C -0.010 173.998 174.090 -0.137 0.000 1.275 101 c CA 0.021 56.184 56.329 -0.278 0.000 1.704 101 c CB -0.199 42.192 42.510 -0.198 0.000 2.326 101 c HN 0.044 7.942 8.230 -0.496 0.035 0.517 102 Q N 3.658 123.387 119.800 -0.119 0.000 2.247 102 Q HA 0.008 nan 4.340 nan 0.000 0.211 102 Q C -1.327 174.684 176.000 0.018 0.000 0.861 102 Q CA -0.062 55.653 55.803 -0.148 0.000 0.949 102 Q CB 0.656 29.314 28.738 -0.133 0.000 1.115 102 Q HN 0.671 8.873 8.270 -0.112 0.000 0.507 103 R N -2.625 117.957 120.500 0.137 0.000 2.690 103 R HA 0.159 nan 4.340 nan 0.000 0.269 103 R C -2.672 173.675 176.300 0.079 0.000 1.037 103 R CA 0.090 56.280 56.100 0.151 0.000 0.877 103 R CB 1.954 32.287 30.300 0.056 0.000 1.255 103 R HN -0.756 7.563 8.270 0.081 0.000 0.467 104 E N -1.581 118.635 120.200 0.027 0.000 2.415 104 E HA 0.002 nan 4.350 nan 0.000 0.287 104 E C -1.914 174.669 176.600 -0.028 0.000 1.068 104 E CA 0.615 57.005 56.400 -0.018 0.000 0.732 104 E CB -0.487 29.175 29.700 -0.063 0.000 1.168 104 E HN 0.248 8.631 8.360 0.039 0.000 0.418 105 T N -4.006 110.546 114.554 -0.004 0.000 2.995 105 T HA 0.427 nan 4.350 nan 0.000 0.170 105 T C -1.451 173.249 174.700 -0.001 0.000 0.844 105 T CA -0.313 61.784 62.100 -0.005 0.000 1.137 105 T CB -1.006 67.864 68.868 0.002 0.000 2.193 105 T HN -0.456 7.788 8.240 0.007 0.000 0.384 106 P HA 0.464 nan 4.420 nan 0.000 0.269 106 P C -0.644 176.659 177.300 0.005 0.000 1.209 106 P CA 0.121 63.223 63.100 0.004 0.000 0.776 106 P CB 0.483 32.186 31.700 0.005 0.000 0.876 107 E N -0.215 119.987 120.200 0.005 0.000 4.126 107 E HA 0.358 nan 4.350 nan 0.000 0.314 107 E C 0.640 177.245 176.600 0.008 0.000 1.438 107 E CA 0.126 56.530 56.400 0.007 0.000 1.682 107 E CB -0.066 29.637 29.700 0.005 0.000 1.454 107 E HN 0.668 9.030 8.360 0.003 0.000 0.810 108 G N -3.079 105.726 108.800 0.008 0.000 2.141 108 G HA2 0.034 nan 3.960 nan 0.000 0.231 108 G HA3 0.034 nan 3.960 nan 0.000 0.231 108 G C -0.007 174.899 174.900 0.011 0.000 0.984 108 G CA 1.104 46.209 45.100 0.009 0.000 0.660 108 G HN 1.104 9.399 8.290 0.008 0.000 0.525 109 A N -2.391 120.437 122.820 0.013 0.000 2.602 109 A HA 1.022 nan 4.320 nan 0.000 0.290 109 A C -0.569 177.026 177.584 0.018 0.000 1.114 109 A CA 0.786 52.833 52.037 0.016 0.000 0.683 109 A CB 1.057 20.068 19.000 0.018 0.000 1.281 109 A HN 0.622 8.731 8.150 0.013 0.049 0.416 110 E N -0.433 119.779 120.200 0.021 0.000 2.267 110 E HA 0.740 nan 4.350 nan 0.000 0.258 110 E C -0.385 176.234 176.600 0.031 0.000 1.074 110 E CA -0.733 55.680 56.400 0.023 0.000 0.915 110 E CB 1.488 31.201 29.700 0.020 0.000 1.186 110 E HN 1.147 9.520 8.360 0.022 0.000 0.439 111 A N 0.198 123.037 122.820 0.031 0.000 2.425 111 A HA 0.446 nan 4.320 nan 0.000 0.249 111 A C -1.417 176.196 177.584 0.048 0.000 1.084 111 A CA 0.194 52.258 52.037 0.044 0.000 0.781 111 A CB 0.294 19.317 19.000 0.038 0.000 1.019 111 A HN 0.228 8.393 8.150 0.025 0.000 0.490 112 K N 2.237 122.682 120.400 0.075 0.000 2.293 112 K HA 0.339 nan 4.320 nan 0.000 0.267 112 K C -2.386 174.275 176.600 0.102 0.000 1.010 112 K CA -3.450 52.889 56.287 0.087 0.000 0.875 112 K CB 0.060 32.621 32.500 0.101 0.000 1.106 112 K HN 0.196 8.503 8.250 0.094 0.000 0.450 113 P HA 0.288 nan 4.420 nan 0.000 0.276 113 P C -1.345 175.961 177.300 0.009 0.000 1.230 113 P CA -0.294 62.751 63.100 -0.092 0.000 0.776 113 P CB 0.432 32.067 31.700 -0.108 0.000 0.888 114 W N 1.880 123.094 121.300 -0.143 0.000 2.689 114 W HA 0.252 nan 4.660 nan 0.000 0.340 114 W C -2.990 173.396 176.519 -0.223 0.000 1.060 114 W CA -2.226 55.065 57.345 -0.091 0.000 1.218 114 W CB 1.964 31.365 29.460 -0.097 0.000 1.410 114 W HN 0.655 8.394 8.180 -0.735 0.000 0.528 115 Y N -0.532 119.929 120.300 0.268 0.000 2.425 115 Y HA 0.261 nan 4.550 nan 0.000 0.344 115 Y C -0.924 175.158 175.900 0.304 0.000 0.969 115 Y CA -0.804 57.401 58.100 0.174 0.000 1.052 115 Y CB 3.337 41.848 38.460 0.085 0.000 1.215 115 Y HN -0.097 8.471 8.280 0.480 0.000 0.451 116 E N 2.414 122.900 120.200 0.476 0.000 2.343 116 E HA 0.453 nan 4.350 nan 0.000 0.260 116 E C -2.821 174.012 176.600 0.388 0.000 0.908 116 E CA -2.767 53.878 56.400 0.407 0.000 0.814 116 E CB 3.161 33.108 29.700 0.412 0.000 1.302 116 E HN 0.697 9.224 8.360 0.436 0.095 0.408 117 P HA 0.774 nan 4.420 nan 0.000 0.299 117 P C -1.431 176.010 177.300 0.234 0.000 1.323 117 P CA -1.124 62.112 63.100 0.226 0.000 0.896 117 P CB 1.599 33.407 31.700 0.180 0.000 1.081 118 I N 2.738 123.438 120.570 0.217 0.000 2.447 118 I HA 0.244 nan 4.170 nan 0.000 0.287 118 I C -2.052 174.227 176.117 0.270 0.000 1.023 118 I CA -0.569 60.891 61.300 0.267 0.000 1.083 118 I CB 3.383 41.599 38.000 0.361 0.000 1.245 118 I HN 0.454 8.741 8.210 0.130 0.000 0.434 119 Y N 8.093 128.506 120.300 0.188 0.000 2.352 119 Y HA 0.488 nan 4.550 nan 0.000 0.339 119 Y C -1.887 174.122 175.900 0.182 0.000 0.992 119 Y CA -1.059 57.154 58.100 0.188 0.000 1.100 119 Y CB 1.842 40.407 38.460 0.174 0.000 1.192 119 Y HN 0.094 8.585 8.280 0.351 0.000 0.458 120 L N 6.988 128.016 121.223 -0.325 0.000 2.381 120 L HA 0.411 nan 4.340 nan 0.000 0.268 120 L C -1.664 175.165 176.870 -0.068 0.000 0.997 120 L CA -1.894 52.886 54.840 -0.100 0.000 0.818 120 L CB 3.908 45.849 42.059 -0.196 0.000 1.310 120 L HN 0.877 8.554 8.230 -0.746 0.105 0.416 121 G N -0.438 108.474 108.800 0.187 0.000 2.750 121 G HA2 0.387 nan 3.960 nan 0.000 0.298 121 G HA3 0.387 nan 3.960 nan 0.000 0.298 121 G C -1.980 173.110 174.900 0.316 0.000 1.412 121 G CA 0.549 45.837 45.100 0.315 0.000 1.078 121 G HN -0.216 8.194 8.290 0.200 0.000 0.573 122 G N -1.042 107.979 108.800 0.369 0.000 2.523 122 G HA2 -0.009 nan 3.960 nan 0.000 0.291 122 G HA3 -0.009 nan 3.960 nan 0.000 0.291 122 G C -3.090 171.975 174.900 0.274 0.000 1.450 122 G CA 0.543 45.814 45.100 0.286 0.000 0.790 122 G HN 0.015 8.440 8.290 0.403 0.107 0.496 123 V N 0.724 120.606 119.914 -0.054 0.000 2.394 123 V HA 0.623 nan 4.120 nan 0.000 0.282 123 V C -0.868 175.023 176.094 -0.337 0.000 1.031 123 V CA -0.377 61.911 62.300 -0.020 0.000 0.881 123 V CB 0.631 32.441 31.823 -0.023 0.000 0.982 123 V HN 0.164 8.251 8.190 -0.172 0.000 0.451 124 F N 6.399 126.427 119.950 0.130 0.000 2.576 124 F HA 0.344 nan 4.527 nan 0.000 0.313 124 F C -1.620 174.274 175.800 0.157 0.000 1.078 124 F CA -1.512 56.557 58.000 0.115 0.000 0.921 124 F CB 4.681 43.733 39.000 0.087 0.000 1.232 124 F HN 0.710 9.267 8.300 0.427 0.000 0.459 125 Q N 3.003 122.969 119.800 0.276 0.000 2.294 125 Q HA 0.360 nan 4.340 nan 0.000 0.257 125 Q C -1.560 174.577 176.000 0.228 0.000 0.955 125 Q CA -0.280 55.654 55.803 0.219 0.000 0.936 125 Q CB 0.005 28.822 28.738 0.132 0.000 1.188 125 Q HN 0.162 8.578 8.270 0.244 0.000 0.420 126 L N 7.208 128.585 121.223 0.256 0.000 2.309 126 L HA 0.644 nan 4.340 nan 0.000 0.261 126 L C -1.365 175.582 176.870 0.128 0.000 1.021 126 L CA -1.131 53.787 54.840 0.130 0.000 0.823 126 L CB 4.749 46.776 42.059 -0.054 0.000 1.366 126 L HN 0.904 9.344 8.230 0.351 0.000 0.423 127 E N -0.371 119.859 120.200 0.050 0.000 2.212 127 E HA 0.346 nan 4.350 nan 0.000 0.268 127 E C -1.414 175.200 176.600 0.023 0.000 0.902 127 E CA -2.805 53.626 56.400 0.052 0.000 0.779 127 E CB 2.689 32.410 29.700 0.035 0.000 1.172 127 E HN 0.498 9.244 8.360 0.006 -0.382 0.409 128 K N 4.045 124.471 120.400 0.044 0.000 2.441 128 K HA -0.460 nan 4.320 nan 0.000 0.273 128 K C 0.560 177.159 176.600 -0.002 0.000 1.090 128 K CA 1.832 58.136 56.287 0.028 0.000 1.158 128 K CB -0.644 31.878 32.500 0.038 0.000 0.847 128 K HN 0.778 9.065 8.250 0.062 0.000 0.483 129 G N 6.297 115.082 108.800 -0.025 0.000 2.179 129 G HA2 -0.332 nan 3.960 nan 0.000 0.220 129 G HA3 -0.332 nan 3.960 nan 0.000 0.220 129 G C -0.467 174.405 174.900 -0.048 0.000 0.990 129 G CA -0.350 44.731 45.100 -0.031 0.000 0.646 129 G HN 0.909 9.057 8.290 -0.037 0.120 0.517 130 D N 2.222 122.580 120.400 -0.070 0.000 2.399 130 D HA 0.143 nan 4.640 nan 0.000 0.241 130 D C -0.712 175.525 176.300 -0.105 0.000 1.133 130 D CA 0.816 54.766 54.000 -0.083 0.000 0.890 130 D CB 0.520 41.259 40.800 -0.101 0.000 1.201 130 D HN -0.251 8.010 8.370 -0.071 0.066 0.432 131 R N -0.954 119.498 120.500 -0.080 0.000 2.787 131 R HA 0.883 nan 4.340 nan 0.000 0.271 131 R C -1.004 175.253 176.300 -0.071 0.000 0.993 131 R CA -1.806 54.252 56.100 -0.069 0.000 0.993 131 R CB 2.818 33.100 30.300 -0.031 0.000 1.155 131 R HN -0.298 7.934 8.270 -0.064 0.000 0.486 132 L N 0.751 121.949 121.223 -0.041 0.000 2.385 132 L HA 0.565 nan 4.340 nan 0.000 0.273 132 L C -1.637 175.305 176.870 0.120 0.000 0.990 132 L CA -0.893 53.953 54.840 0.011 0.000 0.821 132 L CB 3.308 45.384 42.059 0.029 0.000 1.279 132 L HN 0.090 8.299 8.230 -0.034 0.000 0.412 133 S N 3.356 119.075 115.700 0.030 0.000 2.454 133 S HA 0.379 nan 4.470 nan 0.000 0.306 133 S C -1.945 172.529 174.600 -0.210 0.000 1.100 133 S CA -0.961 57.243 58.200 0.006 0.000 1.087 133 S CB 1.867 65.066 63.200 -0.001 0.000 1.019 133 S HN 0.760 8.936 8.310 -0.036 0.113 0.480 134 A N 5.482 128.128 122.820 -0.290 0.000 2.285 134 A HA 0.562 nan 4.320 nan 0.000 0.310 134 A C -1.812 175.839 177.584 0.113 0.000 1.266 134 A CA -1.228 50.539 52.037 -0.451 0.000 0.832 134 A CB 1.324 19.522 19.000 -1.337 0.000 1.163 134 A HN 0.542 8.697 8.150 0.009 0.000 0.499 135 E N 3.275 123.529 120.200 0.090 0.000 2.369 135 E HA 0.584 nan 4.350 nan 0.000 0.270 135 E C -1.871 174.859 176.600 0.218 0.000 0.909 135 E CA -1.739 54.745 56.400 0.140 0.000 0.775 135 E CB 4.490 34.232 29.700 0.070 0.000 1.270 135 E HN 0.256 8.606 8.360 -0.017 0.000 0.445 136 I N -4.493 116.173 120.570 0.160 0.000 2.892 136 I HA 0.583 nan 4.170 nan 0.000 0.306 136 I C -0.739 175.472 176.117 0.156 0.000 1.078 136 I CA -2.294 59.139 61.300 0.222 0.000 1.032 136 I CB 3.290 41.416 38.000 0.210 0.000 1.229 136 I HN 0.127 8.391 8.210 0.090 0.000 0.435 137 N N 1.210 120.011 118.700 0.169 0.000 2.395 137 N HA -0.111 nan 4.740 nan 0.000 0.175 137 N C 0.506 176.075 175.510 0.097 0.000 1.029 137 N CA 1.135 54.245 53.050 0.099 0.000 0.897 137 N CB 0.989 39.516 38.487 0.067 0.000 0.991 137 N HN -0.002 8.507 8.380 0.214 0.000 0.441 138 R N -0.544 120.059 120.500 0.171 0.000 2.724 138 R HA 0.543 nan 4.340 nan 0.000 0.284 138 R C -1.386 175.015 176.300 0.168 0.000 1.481 138 R CA -3.568 52.625 56.100 0.155 0.000 1.652 138 R CB -0.887 29.560 30.300 0.244 0.000 1.175 138 R HN -0.077 8.353 8.270 0.265 0.000 0.613 139 P HA -0.169 nan 4.420 nan 0.000 0.222 139 P C 0.528 177.772 177.300 -0.094 0.000 1.142 139 P CA 1.960 65.041 63.100 -0.033 0.000 0.788 139 P CB -0.063 31.599 31.700 -0.062 0.000 0.767 140 D N -1.532 118.794 120.400 -0.124 0.000 2.144 140 D HA -0.239 nan 4.640 nan 0.000 0.200 140 D C 0.977 177.131 176.300 -0.244 0.000 0.978 140 D CA 2.387 56.243 54.000 -0.239 0.000 0.833 140 D CB -1.174 39.413 40.800 -0.355 0.000 0.961 140 D HN 0.450 8.696 8.370 -0.098 0.065 0.470 141 Y N -1.474 118.837 120.300 0.020 0.000 2.462 141 Y HA -0.020 nan 4.550 nan 0.000 0.293 141 Y C -0.913 174.970 175.900 -0.027 0.000 1.195 141 Y CA -0.860 57.263 58.100 0.038 0.000 1.276 141 Y CB -0.050 38.571 38.460 0.268 0.000 1.082 141 Y HN -0.443 7.759 8.280 0.070 0.120 0.514 142 L N 0.105 121.276 121.223 -0.086 0.000 2.426 142 L HA -0.066 nan 4.340 nan 0.000 0.271 142 L C -0.676 175.910 176.870 -0.474 0.000 1.169 142 L CA 0.346 54.973 54.840 -0.356 0.000 0.836 142 L CB 0.715 42.481 42.059 -0.488 0.000 1.112 142 L HN -0.847 7.126 8.230 -0.131 0.179 0.465 143 D N 4.963 125.136 120.400 -0.378 0.000 2.454 143 D HA 0.178 nan 4.640 nan 0.000 0.247 143 D C -1.391 174.850 176.300 -0.099 0.000 1.129 143 D CA -1.321 52.531 54.000 -0.247 0.000 0.877 143 D CB 0.546 41.312 40.800 -0.056 0.000 1.082 143 D HN 0.352 8.519 8.370 -0.338 0.000 0.537 144 F N 1.140 121.074 119.950 -0.026 0.000 2.791 144 F HA 0.379 nan 4.527 nan 0.000 0.316 144 F C -0.403 175.404 175.800 0.013 0.000 1.134 144 F CA -3.243 54.752 58.000 -0.008 0.000 1.222 144 F CB -1.146 37.832 39.000 -0.037 0.000 1.034 144 F HN -0.304 7.741 8.300 -0.424 0.000 0.516 145 A N 0.872 123.912 122.820 0.367 0.000 1.986 145 A HA -0.317 nan 4.320 nan 0.000 0.220 145 A C -0.576 177.104 177.584 0.160 0.000 1.171 145 A CA 2.407 54.590 52.037 0.244 0.000 0.640 145 A CB -0.358 18.733 19.000 0.152 0.000 0.811 145 A HN -0.614 7.795 8.150 0.233 -0.119 0.451 146 E N -2.710 117.580 120.200 0.151 0.000 2.299 146 E HA 0.276 nan 4.350 nan 0.000 0.265 146 E C -1.881 174.795 176.600 0.127 0.000 0.911 146 E CA -1.845 54.622 56.400 0.111 0.000 0.789 146 E CB 2.196 31.948 29.700 0.087 0.000 1.246 146 E HN -0.261 8.180 8.360 0.173 0.023 0.427 147 S N 0.032 115.796 115.700 0.107 0.000 2.568 147 S HA -0.159 nan 4.470 nan 0.000 0.282 147 S C 1.056 175.755 174.600 0.165 0.000 1.338 147 S CA 1.893 60.168 58.200 0.126 0.000 1.045 147 S CB -0.014 63.243 63.200 0.096 0.000 0.873 147 S HN 0.315 8.676 8.310 0.085 0.000 0.516 148 G N 3.735 112.674 108.800 0.231 0.000 2.159 148 G HA2 -0.374 nan 3.960 nan 0.000 0.256 148 G HA3 -0.374 nan 3.960 nan 0.000 0.256 148 G C -0.127 175.019 174.900 0.410 0.000 0.977 148 G CA 0.634 45.922 45.100 0.312 0.000 0.652 148 G HN 0.652 9.086 8.290 0.240 0.000 0.531 149 Q N -1.396 118.588 119.800 0.307 0.000 2.297 149 Q HA -0.065 nan 4.340 nan 0.000 0.203 149 Q C -0.937 175.137 176.000 0.124 0.000 0.931 149 Q CA 1.125 57.059 55.803 0.217 0.000 0.885 149 Q CB 1.231 30.062 28.738 0.155 0.000 0.991 149 Q HN -0.143 8.239 8.270 0.270 0.050 0.498 150 V N -1.634 118.399 119.914 0.197 0.000 2.443 150 V HA 0.393 nan 4.120 nan 0.000 0.293 150 V C -1.912 174.403 176.094 0.368 0.000 1.021 150 V CA -1.246 61.129 62.300 0.124 0.000 0.848 150 V CB 0.617 32.510 31.823 0.117 0.000 0.998 150 V HN -0.566 7.797 8.190 0.288 0.000 0.424 151 Y N 1.272 121.786 120.300 0.356 0.000 2.670 151 Y HA 0.901 nan 4.550 nan 0.000 0.334 151 Y C -3.078 172.792 175.900 -0.050 0.000 1.185 151 Y CA -2.602 55.612 58.100 0.189 0.000 1.053 151 Y CB 2.839 41.358 38.460 0.099 0.000 1.298 151 Y HN 0.653 8.799 8.280 -0.224 0.000 0.459 152 F N -0.132 119.577 119.950 -0.402 0.000 2.604 152 F HA 0.542 nan 4.527 nan 0.000 0.316 152 F C -2.612 172.766 175.800 -0.703 0.000 1.136 152 F CA -1.430 56.133 58.000 -0.730 0.000 0.989 152 F CB 3.874 41.950 39.000 -1.539 0.000 1.258 152 F HN 0.412 8.586 8.300 -0.209 0.000 0.451 153 G N 4.230 112.498 108.800 -0.886 0.000 2.698 153 G HA2 0.759 nan 3.960 nan 0.000 0.293 153 G HA3 0.759 nan 3.960 nan 0.000 0.293 153 G C -3.401 170.995 174.900 -0.839 0.000 1.437 153 G CA -0.467 44.025 45.100 -1.013 0.000 0.852 153 G HN 0.541 8.389 8.290 -0.736 0.000 0.499 154 I N -3.932 116.422 120.570 -0.361 0.000 2.802 154 I HA 1.068 nan 4.170 nan 0.000 0.298 154 I C -2.944 173.252 176.117 0.132 0.000 1.176 154 I CA -2.033 59.235 61.300 -0.053 0.000 1.025 154 I CB 4.114 42.058 38.000 -0.093 0.000 1.243 154 I HN 0.182 8.220 8.210 -0.286 0.000 0.424 155 I N 3.552 124.269 120.570 0.244 0.000 2.586 155 I HA 0.537 nan 4.170 nan 0.000 0.288 155 I C -2.509 173.646 176.117 0.064 0.000 1.147 155 I CA -1.875 59.524 61.300 0.166 0.000 1.047 155 I CB 3.963 42.045 38.000 0.138 0.000 1.244 155 I HN -0.110 8.276 8.210 0.294 0.000 0.429 156 A N 8.315 131.052 122.820 -0.138 0.000 2.492 156 A HA 0.452 nan 4.320 nan 0.000 0.254 156 A C -1.241 176.137 177.584 -0.343 0.000 1.091 156 A CA -0.099 51.532 52.037 -0.676 0.000 0.768 156 A CB -0.031 18.537 19.000 -0.721 0.000 1.028 156 A HN 0.546 8.685 8.150 -0.018 0.000 0.498 157 L N 0.000 121.029 121.223 -0.324 0.000 2.949 157 L HA 0.000 nan 4.340 nan 0.000 0.249 157 L CA 0.000 54.744 54.840 -0.160 0.000 0.813 157 L CB 0.000 42.011 42.059 -0.081 0.000 0.961 157 L HN 0.000 7.852 8.230 -0.443 0.113 0.502