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 1rmt_1_D DATA FIRST_RESID 4 DATA SEQUENCE SPLNPGTNVA RLAEQAPIHW VSVAQIENSL AGRPPMAVGF DIDDTVLFSS DATA SEQUENCE PGFWRGKKTF SPESEDYLKN PVFWEKMNNG WDEFSIPKEV ARQLIDMHVR DATA SEQUENCE RGDAIFFVTG RSPTKTETVS KTLADNFHIP ATNMNPVIFA GDKPGQNTKS DATA SEQUENCE QWLQDKNIRI FYGDSDNDIT AARDVGARGI RILRASNSTY KPLPQAGAFG DATA SEQUENCE EEVIVNSEY 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 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.603 174.600 0.004 0.000 1.055 4 S CA 0.000 58.203 58.200 0.005 0.000 1.107 4 S CB 0.000 63.203 63.200 0.005 0.000 0.593 5 P HA 0.070 nan 4.420 nan 0.000 0.264 5 P C 1.050 178.352 177.300 0.003 0.000 1.179 5 P CA -0.415 62.687 63.100 0.003 0.000 0.763 5 P CB 0.456 32.158 31.700 0.003 0.000 0.806 6 L N 2.330 123.554 121.223 0.002 0.000 2.042 6 L HA -0.096 4.269 4.340 0.041 0.000 0.210 6 L C 0.387 177.258 176.870 0.002 0.000 1.076 6 L CA 1.857 56.698 54.840 0.002 0.000 0.749 6 L CB -0.277 41.782 42.059 0.002 0.000 0.893 6 L HN 0.363 nan 8.230 nan 0.000 0.432 7 N N -0.002 118.699 118.700 0.002 0.000 2.841 7 N HA 0.265 5.030 4.740 0.041 0.000 0.257 7 N C -1.818 173.693 175.510 0.002 0.000 1.396 7 N CA -0.633 52.418 53.050 0.001 0.000 0.823 7 N CB 0.912 39.399 38.487 0.001 0.000 1.162 7 N HN 0.280 nan 8.380 nan 0.000 0.503 8 P HA 0.058 nan 4.420 nan 0.000 0.220 8 P C 0.831 178.133 177.300 0.003 0.000 1.152 8 P CA 0.812 63.913 63.100 0.003 0.000 0.812 8 P CB 0.596 32.298 31.700 0.003 0.000 0.792 9 G N -1.010 107.792 108.800 0.002 0.000 2.750 9 G HA2 -0.045 3.940 3.960 0.041 0.000 0.228 9 G HA3 -0.045 3.940 3.960 0.041 0.000 0.228 9 G C -0.486 174.416 174.900 0.003 0.000 1.367 9 G CA -0.084 45.017 45.100 0.002 0.000 0.871 9 G HN 0.616 nan 8.290 nan 0.000 0.560 10 T N -1.049 113.507 114.554 0.003 0.000 2.665 10 T HA 0.686 5.060 4.350 0.041 0.000 0.303 10 T C -0.795 173.907 174.700 0.003 0.000 1.334 10 T CA 0.587 62.689 62.100 0.003 0.000 1.011 10 T CB 1.449 70.319 68.868 0.003 0.000 1.573 10 T HN 2.134 nan 8.240 nan 0.000 0.492 11 N N -0.895 117.807 118.700 0.004 0.000 2.825 11 N HA 0.428 5.193 4.740 0.041 0.000 0.253 11 N C 0.048 175.560 175.510 0.004 0.000 1.426 11 N CA -0.624 52.428 53.050 0.003 0.000 0.851 11 N CB 1.157 39.646 38.487 0.004 0.000 1.470 11 N HN 0.305 nan 8.380 nan 0.000 0.517 12 V N -0.072 119.845 119.914 0.004 0.000 2.871 12 V HA 0.085 4.230 4.120 0.041 0.000 0.256 12 V C 1.984 178.081 176.094 0.005 0.000 1.082 12 V CA 1.915 64.217 62.300 0.004 0.000 1.105 12 V CB -1.083 30.742 31.823 0.003 0.000 0.713 12 V HN 0.844 nan 8.190 nan 0.000 0.473 13 A N 0.574 123.398 122.820 0.006 0.000 1.877 13 A HA -0.246 4.099 4.320 0.041 0.000 0.216 13 A C 2.249 179.838 177.584 0.009 0.000 1.186 13 A CA 2.064 54.106 52.037 0.007 0.000 0.620 13 A CB -0.618 18.386 19.000 0.007 0.000 0.822 13 A HN 0.531 nan 8.150 nan 0.000 0.443 14 R N 0.076 120.581 120.500 0.009 0.000 2.081 14 R HA -0.021 4.344 4.340 0.041 0.000 0.235 14 R C 1.851 178.158 176.300 0.011 0.000 1.131 14 R CA 1.647 57.753 56.100 0.011 0.000 0.960 14 R CB -0.840 29.466 30.300 0.009 0.000 0.856 14 R HN 0.521 nan 8.270 nan 0.000 0.436 15 L N -0.556 120.672 121.223 0.008 0.000 2.083 15 L HA -0.035 4.330 4.340 0.041 0.000 0.209 15 L C 2.182 179.056 176.870 0.008 0.000 1.083 15 L CA 1.357 56.201 54.840 0.007 0.000 0.752 15 L CB -0.414 41.648 42.059 0.004 0.000 0.899 15 L HN 0.299 nan 8.230 nan 0.000 0.433 16 A N -1.182 121.644 122.820 0.009 0.000 2.238 16 A HA 0.004 4.348 4.320 0.041 0.000 0.210 16 A C 0.970 178.565 177.584 0.019 0.000 1.179 16 A CA -0.216 51.828 52.037 0.011 0.000 0.827 16 A CB -0.244 18.761 19.000 0.009 0.000 0.856 16 A HN 0.322 nan 8.150 nan 0.000 0.488 17 E N 1.060 121.273 120.200 0.021 0.000 2.414 17 E HA 0.122 4.497 4.350 0.041 0.000 0.263 17 E C -0.676 175.949 176.600 0.043 0.000 1.000 17 E CA 0.116 56.533 56.400 0.028 0.000 0.914 17 E CB 0.301 30.016 29.700 0.025 0.000 0.948 17 E HN 0.294 nan 8.360 nan 0.000 0.444 18 Q N 1.598 121.431 119.800 0.054 0.000 2.340 18 Q HA 0.424 4.788 4.340 0.041 0.000 0.268 18 Q C -0.877 175.175 176.000 0.087 0.000 1.031 18 Q CA -0.727 55.128 55.803 0.088 0.000 0.804 18 Q CB 2.027 30.824 28.738 0.098 0.000 1.286 18 Q HN 0.616 nan 8.270 nan 0.000 0.448 19 A N 4.036 126.924 122.820 0.112 0.000 2.462 19 A HA 0.431 4.776 4.320 0.041 0.000 0.243 19 A C -1.832 175.792 177.584 0.066 0.000 1.076 19 A CA -0.893 51.188 52.037 0.074 0.000 0.773 19 A CB -0.309 18.731 19.000 0.067 0.000 1.010 19 A HN 0.421 nan 8.150 nan 0.000 0.493 20 P HA 0.377 nan 4.420 nan 0.000 0.260 20 P C -0.992 176.274 177.300 -0.057 0.000 1.651 20 P CA 0.523 63.620 63.100 -0.003 0.000 1.139 20 P CB -0.180 31.512 31.700 -0.013 0.000 1.756 21 I N 1.643 122.162 120.570 -0.085 0.000 2.545 21 I HA 0.219 4.414 4.170 0.041 0.000 0.292 21 I C 0.562 176.565 176.117 -0.191 0.000 1.040 21 I CA -1.000 60.133 61.300 -0.278 0.000 1.068 21 I CB 2.384 39.985 38.000 -0.665 0.000 1.251 21 I HN 0.302 nan 8.210 nan 0.000 0.424 22 H N 5.807 124.719 119.070 -0.264 0.000 3.118 22 H HA 0.158 4.739 4.556 0.042 0.000 0.266 22 H C -1.129 174.115 175.328 -0.140 0.000 1.465 22 H CA -0.624 55.347 56.048 -0.128 0.000 1.460 22 H CB 0.271 29.986 29.762 -0.079 0.000 1.661 22 H HN 0.449 nan 8.280 nan 0.000 0.516 23 W N 5.113 126.536 121.300 0.205 0.000 2.218 23 W HA 0.296 4.979 4.660 0.039 0.000 0.326 23 W C -0.231 176.346 176.519 0.097 0.000 1.276 23 W CA -0.431 56.974 57.345 0.099 0.000 1.210 23 W CB 0.899 30.401 29.460 0.070 0.000 1.143 23 W HN 0.269 nan 8.180 nan 0.000 0.563 24 V N 0.166 120.255 119.914 0.292 0.000 3.130 24 V HA 0.811 4.956 4.120 0.041 0.000 0.310 24 V C -0.265 175.917 176.094 0.145 0.000 1.158 24 V CA -1.152 61.243 62.300 0.158 0.000 1.029 24 V CB 1.395 33.228 31.823 0.016 0.000 1.057 24 V HN 0.533 nan 8.190 nan 0.000 0.436 25 S N 0.709 116.467 115.700 0.096 0.000 2.664 25 S HA 0.624 5.119 4.470 0.041 0.000 0.304 25 S C 0.802 175.434 174.600 0.053 0.000 1.099 25 S CA -0.085 58.154 58.200 0.066 0.000 1.003 25 S CB 1.492 64.720 63.200 0.047 0.000 1.092 25 S HN 1.089 nan 8.310 nan 0.000 0.525 26 V N 1.497 121.431 119.914 0.034 0.000 2.332 26 V HA -0.192 3.953 4.120 0.041 0.000 0.248 26 V C 2.994 179.097 176.094 0.013 0.000 1.055 26 V CA 2.513 64.825 62.300 0.020 0.000 1.038 26 V CB -1.753 30.069 31.823 -0.002 0.000 0.651 26 V HN 1.013 nan 8.190 nan 0.000 0.450 27 A N -0.821 122.009 122.820 0.015 0.000 1.902 27 A HA -0.297 4.048 4.320 0.041 0.000 0.217 27 A C 2.189 179.785 177.584 0.020 0.000 1.181 27 A CA 2.018 54.063 52.037 0.013 0.000 0.623 27 A CB -0.468 18.541 19.000 0.016 0.000 0.818 27 A HN 0.643 nan 8.150 nan 0.000 0.443 28 Q N -0.622 119.198 119.800 0.034 0.000 2.079 28 Q HA -0.085 4.280 4.340 0.041 0.000 0.200 28 Q C 2.014 178.037 176.000 0.038 0.000 0.974 28 Q CA 1.496 57.325 55.803 0.042 0.000 0.840 28 Q CB -0.314 28.460 28.738 0.061 0.000 0.898 28 Q HN 0.745 nan 8.270 nan 0.000 0.430 29 I N 0.707 121.301 120.570 0.040 0.000 2.179 29 I HA -0.287 3.908 4.170 0.041 0.000 0.242 29 I C 2.472 178.603 176.117 0.024 0.000 1.088 29 I CA 1.254 62.582 61.300 0.047 0.000 1.357 29 I CB -0.246 37.812 38.000 0.096 0.000 1.051 29 I HN 0.274 nan 8.210 nan 0.000 0.409 30 E N 1.184 121.382 120.200 -0.003 0.000 2.070 30 E HA -0.309 4.066 4.350 0.041 0.000 0.197 30 E C 2.076 178.674 176.600 -0.004 0.000 1.004 30 E CA 1.625 58.008 56.400 -0.029 0.000 0.805 30 E CB -0.182 29.495 29.700 -0.038 0.000 0.744 30 E HN 0.433 nan 8.360 nan 0.000 0.451 31 N N 0.067 118.772 118.700 0.009 0.000 2.166 31 N HA -0.165 4.599 4.740 0.041 0.000 0.186 31 N C 1.916 177.438 175.510 0.020 0.000 1.019 31 N CA 1.639 54.698 53.050 0.015 0.000 0.856 31 N CB -0.095 38.405 38.487 0.021 0.000 0.993 31 N HN 0.204 nan 8.380 nan 0.000 0.426 32 S N 0.220 115.935 115.700 0.025 0.000 2.474 32 S HA -0.017 4.478 4.470 0.041 0.000 0.235 32 S C 1.831 176.446 174.600 0.026 0.000 0.997 32 S CA 0.475 58.691 58.200 0.028 0.000 0.949 32 S CB -0.274 62.944 63.200 0.031 0.000 0.766 32 S HN 0.359 nan 8.310 nan 0.000 0.517 33 L N 1.042 122.281 121.223 0.025 0.000 2.640 33 L HA 0.440 4.804 4.340 0.041 0.000 0.230 33 L C 1.141 178.026 176.870 0.024 0.000 1.123 33 L CA -0.185 54.673 54.840 0.031 0.000 0.900 33 L CB -0.404 41.681 42.059 0.043 0.000 1.146 33 L HN 0.290 nan 8.230 nan 0.000 0.484 34 A N 0.497 123.328 122.820 0.018 0.000 2.546 34 A HA 0.378 4.722 4.320 0.041 0.000 0.243 34 A C 1.495 179.090 177.584 0.018 0.000 1.063 34 A CA 0.854 52.901 52.037 0.016 0.000 0.757 34 A CB -0.246 18.762 19.000 0.014 0.000 0.991 34 A HN 0.602 nan 8.150 nan 0.000 0.503 35 G N 2.159 110.970 108.800 0.019 0.000 2.205 35 G HA2 -0.255 3.729 3.960 0.041 0.000 0.261 35 G HA3 -0.255 3.729 3.960 0.041 0.000 0.261 35 G C 0.466 175.379 174.900 0.022 0.000 0.980 35 G CA 0.505 45.617 45.100 0.019 0.000 0.632 35 G HN 0.918 nan 8.290 nan 0.000 0.533 36 R N 1.371 121.887 120.500 0.026 0.000 2.389 36 R HA 0.405 4.769 4.340 0.041 0.000 0.295 36 R C -2.090 174.231 176.300 0.035 0.000 1.075 36 R CA -1.342 54.776 56.100 0.029 0.000 1.005 36 R CB 0.474 30.794 30.300 0.033 0.000 0.987 36 R HN 0.179 nan 8.270 nan 0.000 0.452 37 P HA 0.093 nan 4.420 nan 0.000 0.271 37 P C -2.424 174.905 177.300 0.048 0.000 1.233 37 P CA -1.241 61.881 63.100 0.036 0.000 0.789 37 P CB -0.264 31.453 31.700 0.029 0.000 0.951 38 P HA 0.027 nan 4.420 nan 0.000 0.263 38 P C -0.263 177.075 177.300 0.064 0.000 1.175 38 P CA 0.912 64.052 63.100 0.066 0.000 0.761 38 P CB 0.023 31.759 31.700 0.059 0.000 0.794 39 M N 0.603 120.250 119.600 0.077 0.000 2.716 39 M HA 0.806 5.310 4.480 0.041 0.000 0.278 39 M C -1.453 174.897 176.300 0.084 0.000 1.281 39 M CA -1.409 53.930 55.300 0.066 0.000 0.814 39 M CB 2.066 34.694 32.600 0.046 0.000 1.719 39 M HN 0.175 nan 8.290 nan 0.000 0.457 40 A N 1.708 124.579 122.820 0.085 0.000 2.328 40 A HA 0.679 5.024 4.320 0.041 0.000 0.284 40 A C -0.233 177.382 177.584 0.052 0.000 1.160 40 A CA -0.496 51.629 52.037 0.147 0.000 0.818 40 A CB 0.253 19.352 19.000 0.165 0.000 1.087 40 A HN 1.234 nan 8.150 nan 0.000 0.504 41 V N 0.271 120.217 119.914 0.053 0.000 2.914 41 V HA 1.016 5.161 4.120 0.041 0.000 0.314 41 V C 0.088 176.177 176.094 -0.009 0.000 1.084 41 V CA -0.017 62.218 62.300 -0.109 0.000 0.963 41 V CB 1.597 33.178 31.823 -0.405 0.000 1.025 41 V HN 1.427 nan 8.190 nan 0.000 0.432 42 G N 1.397 110.149 108.800 -0.081 0.000 2.574 42 G HA2 0.798 4.782 3.960 0.041 0.000 0.299 42 G HA3 0.798 4.782 3.960 0.041 0.000 0.299 42 G C -1.897 172.796 174.900 -0.344 0.000 1.298 42 G CA -0.742 44.419 45.100 0.101 0.000 0.952 42 G HN 0.673 nan 8.290 nan 0.000 0.477 43 F N -0.051 119.803 119.950 -0.160 0.000 2.556 43 F HA 0.344 4.899 4.527 0.046 0.000 0.314 43 F C 0.133 175.876 175.800 -0.095 0.000 1.106 43 F CA -0.760 57.064 58.000 -0.294 0.000 0.911 43 F CB 2.525 41.402 39.000 -0.205 0.000 1.190 43 F HN 0.525 nan 8.300 nan 0.000 0.448 44 D N 1.742 122.080 120.400 -0.103 0.000 2.362 44 D HA 0.184 4.849 4.640 0.041 0.000 0.238 44 D C 0.712 177.162 176.300 0.251 0.000 1.212 44 D CA 0.412 54.511 54.000 0.165 0.000 0.902 44 D CB 0.854 41.702 40.800 0.080 0.000 1.180 44 D HN 0.472 nan 8.370 nan 0.000 0.445 45 I N 0.010 120.708 120.570 0.213 0.000 2.726 45 I HA 0.017 4.211 4.170 0.041 0.000 0.243 45 I C 0.299 176.517 176.117 0.168 0.000 1.082 45 I CA -0.016 61.389 61.300 0.174 0.000 1.447 45 I CB -0.119 37.939 38.000 0.096 0.000 1.250 45 I HN 0.324 nan 8.210 nan 0.000 0.453 46 D N 2.774 123.278 120.400 0.173 0.000 2.358 46 D HA -0.004 4.660 4.640 0.041 0.000 0.258 46 D C -0.123 176.255 176.300 0.129 0.000 1.223 46 D CA 0.668 54.763 54.000 0.158 0.000 0.886 46 D CB 0.803 41.684 40.800 0.134 0.000 1.120 46 D HN 0.235 nan 8.370 nan 0.000 0.482 47 D N 1.270 121.748 120.400 0.131 0.000 3.079 47 D HA -0.157 4.508 4.640 0.041 0.000 0.214 47 D C 0.917 177.302 176.300 0.141 0.000 1.145 47 D CA 1.309 55.395 54.000 0.144 0.000 0.958 47 D CB -0.825 40.038 40.800 0.106 0.000 1.117 47 D HN 0.404 nan 8.370 nan 0.000 0.416 48 T N -1.315 113.325 114.554 0.142 0.000 3.111 48 T HA 0.107 4.481 4.350 0.041 0.000 0.236 48 T C 1.952 176.733 174.700 0.136 0.000 0.984 48 T CA 1.172 63.350 62.100 0.131 0.000 1.195 48 T CB 0.430 69.371 68.868 0.122 0.000 0.929 48 T HN 0.159 nan 8.240 nan 0.000 0.431 49 V N -1.190 118.810 119.914 0.142 0.000 3.379 49 V HA 0.529 4.674 4.120 0.041 0.000 0.249 49 V C 0.226 176.494 176.094 0.291 0.000 1.184 49 V CA 0.051 62.420 62.300 0.114 0.000 1.106 49 V CB -0.206 31.529 31.823 -0.147 0.000 0.826 49 V HN 0.221 nan 8.190 nan 0.000 0.465 50 L N 0.621 121.995 121.223 0.252 0.000 2.365 50 L HA 0.522 4.887 4.340 0.041 0.000 0.273 50 L C -0.938 176.103 176.870 0.284 0.000 1.000 50 L CA -0.751 54.254 54.840 0.274 0.000 0.819 50 L CB 2.320 44.518 42.059 0.232 0.000 1.284 50 L HN 0.215 nan 8.230 nan 0.000 0.418 51 F N 2.413 122.469 119.950 0.177 0.000 2.509 51 F HA 0.125 4.677 4.527 0.041 0.000 0.350 51 F C 1.155 177.085 175.800 0.217 0.000 1.220 51 F CA -0.224 57.881 58.000 0.174 0.000 1.151 51 F CB 0.647 39.733 39.000 0.144 0.000 1.379 51 F HN 0.523 nan 8.300 nan 0.000 0.610 52 S N 0.655 116.327 115.700 -0.046 0.000 2.540 52 S HA 0.003 4.498 4.470 0.041 0.000 0.218 52 S C 1.772 176.499 174.600 0.211 0.000 0.977 52 S CA 0.233 58.543 58.200 0.184 0.000 0.918 52 S CB -0.010 63.425 63.200 0.391 0.000 0.806 52 S HN 0.513 nan 8.310 nan 0.000 0.496 53 S N 3.575 119.118 115.700 -0.261 0.000 2.420 53 S HA -0.011 4.484 4.470 0.041 0.000 0.237 53 S C -0.831 173.861 174.600 0.152 0.000 1.023 53 S CA 1.452 59.602 58.200 -0.084 0.000 0.991 53 S CB -1.256 61.685 63.200 -0.431 0.000 0.792 53 S HN 0.502 nan 8.310 nan 0.000 0.488 54 P HA -0.093 nan 4.420 nan 0.000 0.215 54 P C 1.726 179.081 177.300 0.091 0.000 1.157 54 P CA 1.418 64.609 63.100 0.152 0.000 0.874 54 P CB -0.419 31.384 31.700 0.171 0.000 0.790 55 G N -1.722 107.178 108.800 0.167 0.000 2.408 55 G HA2 -0.229 3.756 3.960 0.041 0.000 0.217 55 G HA3 -0.229 3.756 3.960 0.041 0.000 0.217 55 G C 1.241 176.303 174.900 0.270 0.000 1.150 55 G CA 0.330 45.520 45.100 0.150 0.000 0.776 55 G HN 0.165 nan 8.290 nan 0.000 0.542 56 F N -0.575 119.599 119.950 0.373 0.000 2.171 56 F HA 0.039 4.592 4.527 0.043 0.000 0.300 56 F C 2.416 178.285 175.800 0.115 0.000 1.090 56 F CA 1.052 59.283 58.000 0.385 0.000 1.293 56 F CB -0.243 38.972 39.000 0.359 0.000 1.013 56 F HN 0.262 nan 8.300 nan 0.000 0.486 57 W N 1.195 122.540 121.300 0.074 0.000 2.379 57 W HA -0.173 4.508 4.660 0.035 0.000 0.307 57 W C 2.460 178.847 176.519 -0.220 0.000 1.200 57 W CA 1.042 58.330 57.345 -0.096 0.000 1.297 57 W CB -0.329 29.098 29.460 -0.055 0.000 1.140 57 W HN -0.127 nan 8.180 nan 0.000 0.507 58 R N 0.867 121.187 120.500 -0.299 0.000 2.091 58 R HA -0.140 4.224 4.340 0.041 0.000 0.238 58 R C 2.399 178.454 176.300 -0.409 0.000 1.136 58 R CA 1.957 57.728 56.100 -0.549 0.000 0.959 58 R CB -1.268 28.546 30.300 -0.810 0.000 0.856 58 R HN 0.332 nan 8.270 nan 0.000 0.437 59 G N 0.857 109.582 108.800 -0.124 0.000 2.418 59 G HA2 -0.297 3.688 3.960 0.041 0.000 0.217 59 G HA3 -0.297 3.688 3.960 0.041 0.000 0.217 59 G C 1.542 176.122 174.900 -0.533 0.000 1.158 59 G CA 0.878 46.024 45.100 0.077 0.000 0.771 59 G HN 0.334 nan 8.290 nan 0.000 0.545 60 K N 0.511 120.244 120.400 -1.112 0.000 2.026 60 K HA -0.089 4.256 4.320 0.041 0.000 0.208 60 K C 2.506 178.708 176.600 -0.663 0.000 1.048 60 K CA 1.415 56.971 56.287 -1.219 0.000 0.929 60 K CB -0.162 31.753 32.500 -0.975 0.000 0.713 60 K HN 0.214 nan 8.250 nan 0.000 0.439 61 K N -0.468 119.509 120.400 -0.706 0.000 2.097 61 K HA -0.093 4.252 4.320 0.041 0.000 0.206 61 K C 2.112 178.455 176.600 -0.429 0.000 1.049 61 K CA 1.822 57.752 56.287 -0.595 0.000 0.933 61 K CB -0.088 31.977 32.500 -0.725 0.000 0.717 61 K HN 0.174 nan 8.250 nan 0.000 0.442 62 T N 0.143 114.434 114.554 -0.438 0.000 2.812 62 T HA -0.033 4.342 4.350 0.041 0.000 0.264 62 T C 1.266 175.626 174.700 -0.568 0.000 1.042 62 T CA 1.184 62.961 62.100 -0.539 0.000 1.140 62 T CB -0.054 68.392 68.868 -0.703 0.000 0.870 62 T HN 0.081 nan 8.240 nan 0.000 0.445 63 F N 0.771 120.633 119.950 -0.147 0.000 2.680 63 F HA 0.297 4.846 4.527 0.037 0.000 0.290 63 F C 1.183 176.939 175.800 -0.074 0.000 1.114 63 F CA -0.282 57.673 58.000 -0.075 0.000 1.333 63 F CB 0.617 39.602 39.000 -0.025 0.000 1.091 63 F HN 0.034 nan 8.300 nan 0.000 0.606 64 S N -0.480 115.235 115.700 0.024 0.000 2.708 64 S HA 0.259 4.753 4.470 0.041 0.000 0.141 64 S C -2.414 172.141 174.600 -0.076 0.000 1.349 64 S CA -0.851 57.357 58.200 0.013 0.000 1.206 64 S CB 0.486 63.755 63.200 0.115 0.000 1.603 64 S HN -0.141 nan 8.310 nan 0.000 0.415 65 P HA -0.082 nan 4.420 nan 0.000 0.223 65 P C 0.809 178.068 177.300 -0.068 0.000 1.144 65 P CA 1.228 64.236 63.100 -0.153 0.000 0.783 65 P CB 0.151 31.757 31.700 -0.157 0.000 0.771 66 E N -0.360 119.826 120.200 -0.024 0.000 2.276 66 E HA 0.022 4.397 4.350 0.041 0.000 0.193 66 E C 1.058 177.681 176.600 0.039 0.000 0.983 66 E CA 0.345 56.750 56.400 0.009 0.000 0.861 66 E CB 0.223 29.929 29.700 0.011 0.000 0.817 66 E HN 0.333 nan 8.360 nan 0.000 0.485 67 S N -0.517 115.216 115.700 0.055 0.000 2.841 67 S HA 0.330 4.825 4.470 0.041 0.000 0.318 67 S C 0.265 174.958 174.600 0.155 0.000 1.127 67 S CA -0.919 57.333 58.200 0.087 0.000 0.883 67 S CB 1.045 64.288 63.200 0.073 0.000 1.271 67 S HN -0.091 nan 8.310 nan 0.000 0.567 68 E N 0.202 120.490 120.200 0.146 0.000 2.437 68 E HA 0.138 4.512 4.350 0.041 0.000 0.195 68 E C -0.286 176.331 176.600 0.029 0.000 1.029 68 E CA 0.005 56.501 56.400 0.159 0.000 0.948 68 E CB -0.065 29.669 29.700 0.057 0.000 1.082 68 E HN 0.504 nan 8.360 nan 0.000 0.456 69 D N 0.628 121.084 120.400 0.093 0.000 2.221 69 D HA -0.185 4.480 4.640 0.041 0.000 0.204 69 D C 1.758 178.070 176.300 0.019 0.000 0.982 69 D CA 0.889 54.919 54.000 0.051 0.000 0.857 69 D CB -0.241 40.603 40.800 0.073 0.000 0.934 69 D HN 0.514 nan 8.370 nan 0.000 0.475 70 Y N -0.233 119.995 120.300 -0.120 0.000 2.333 70 Y HA -0.069 4.502 4.550 0.035 0.000 0.290 70 Y C 1.766 177.457 175.900 -0.348 0.000 1.144 70 Y CA 0.675 58.609 58.100 -0.277 0.000 1.228 70 Y CB -0.780 37.422 38.460 -0.431 0.000 0.985 70 Y HN -0.073 nan 8.280 nan 0.000 0.542 71 L N 0.461 121.171 121.223 -0.856 0.000 2.450 71 L HA -0.087 4.277 4.340 0.041 0.000 0.224 71 L C 1.302 178.292 176.870 0.200 0.000 1.149 71 L CA 1.001 55.590 54.840 -0.418 0.000 0.816 71 L CB -0.296 41.557 42.059 -0.343 0.000 0.932 71 L HN 0.206 nan 8.230 nan 0.000 0.449 72 K N -0.784 119.679 120.400 0.105 0.000 2.438 72 K HA 0.190 4.534 4.320 0.041 0.000 0.205 72 K C -0.018 176.691 176.600 0.183 0.000 1.033 72 K CA -0.037 56.378 56.287 0.213 0.000 1.089 72 K CB 0.116 32.681 32.500 0.108 0.000 0.857 72 K HN 0.016 nan 8.250 nan 0.000 0.522 73 N N 2.706 121.464 118.700 0.097 0.000 2.457 73 N HA 0.134 4.898 4.740 0.041 0.000 0.250 73 N C -1.913 173.605 175.510 0.014 0.000 0.982 73 N CA -1.917 51.129 53.050 -0.007 0.000 0.941 73 N CB 1.646 40.042 38.487 -0.151 0.000 1.120 73 N HN -0.142 nan 8.380 nan 0.000 0.505 74 P HA -0.082 nan 4.420 nan 0.000 0.223 74 P C 1.277 178.536 177.300 -0.068 0.000 1.151 74 P CA 0.574 63.735 63.100 0.102 0.000 0.787 74 P CB 0.588 32.319 31.700 0.053 0.000 0.788 75 V N -0.371 119.432 119.914 -0.186 0.000 2.358 75 V HA -0.209 3.936 4.120 0.041 0.000 0.246 75 V C 2.361 178.125 176.094 -0.549 0.000 1.047 75 V CA 1.604 63.741 62.300 -0.272 0.000 1.035 75 V CB -1.474 30.256 31.823 -0.156 0.000 0.658 75 V HN -0.004 nan 8.190 nan 0.000 0.452 76 F N 0.246 119.536 119.950 -1.101 0.000 2.102 76 F HA -0.178 4.389 4.527 0.068 0.000 0.298 76 F C 2.024 177.434 175.800 -0.649 0.000 1.105 76 F CA 1.375 58.730 58.000 -1.075 0.000 1.239 76 F CB -0.603 37.778 39.000 -1.032 0.000 0.991 76 F HN 0.170 nan 8.300 nan 0.000 0.474 77 W N 0.960 121.882 121.300 -0.629 0.000 2.363 77 W HA -0.152 4.516 4.660 0.013 0.000 0.296 77 W C 2.636 178.822 176.519 -0.555 0.000 1.212 77 W CA 1.097 58.059 57.345 -0.639 0.000 1.260 77 W CB -0.508 28.765 29.460 -0.311 0.000 1.131 77 W HN 0.074 nan 8.180 nan 0.000 0.530 78 E N 1.208 121.261 120.200 -0.246 0.000 2.085 78 E HA -0.230 4.145 4.350 0.041 0.000 0.194 78 E C 1.914 178.273 176.600 -0.403 0.000 0.994 78 E CA 1.337 57.578 56.400 -0.265 0.000 0.801 78 E CB -0.041 29.538 29.700 -0.203 0.000 0.743 78 E HN 0.116 nan 8.360 nan 0.000 0.453 79 K N 0.211 120.235 120.400 -0.626 0.000 2.057 79 K HA -0.119 4.225 4.320 0.041 0.000 0.206 79 K C 2.121 178.118 176.600 -1.004 0.000 1.050 79 K CA 1.039 56.711 56.287 -1.025 0.000 0.935 79 K CB -0.551 30.953 32.500 -1.661 0.000 0.715 79 K HN 0.186 nan 8.250 nan 0.000 0.439 80 M N 1.599 120.683 119.600 -0.860 0.000 2.229 80 M HA -0.055 4.449 4.480 0.041 0.000 0.264 80 M C 0.756 176.967 176.300 -0.149 0.000 1.063 80 M CA 1.517 56.539 55.300 -0.465 0.000 1.114 80 M CB -0.103 31.979 32.600 -0.863 0.000 1.387 80 M HN -0.011 nan 8.290 nan 0.000 0.420 81 N N -0.057 118.550 118.700 -0.155 0.000 2.336 81 N HA 0.110 4.875 4.740 0.041 0.000 0.189 81 N C -0.091 175.381 175.510 -0.063 0.000 1.113 81 N CA 0.349 53.382 53.050 -0.027 0.000 0.858 81 N CB 0.040 38.478 38.487 -0.080 0.000 0.970 81 N HN 0.442 nan 8.380 nan 0.000 0.471 82 N N -0.805 117.820 118.700 -0.125 0.000 2.377 82 N HA 0.231 4.995 4.740 0.041 0.000 0.259 82 N C 0.532 175.999 175.510 -0.071 0.000 1.332 82 N CA 0.200 53.190 53.050 -0.101 0.000 0.877 82 N CB 1.892 40.298 38.487 -0.135 0.000 1.299 82 N HN 0.242 nan 8.380 nan 0.000 0.501 83 G N -0.547 108.243 108.800 -0.016 0.000 3.655 83 G HA2 -0.117 3.867 3.960 0.041 0.000 0.219 83 G HA3 -0.117 3.867 3.960 0.041 0.000 0.219 83 G C 0.363 175.427 174.900 0.274 0.000 0.933 83 G CA -0.389 44.761 45.100 0.082 0.000 0.856 83 G HN 0.156 nan 8.290 nan 0.000 0.523 84 W N 2.559 123.905 121.300 0.076 0.000 2.611 84 W HA 0.234 4.909 4.660 0.025 0.000 0.251 84 W C 1.233 177.870 176.519 0.197 0.000 1.265 84 W CA 0.637 58.091 57.345 0.181 0.000 1.295 84 W CB -0.180 29.354 29.460 0.124 0.000 1.129 84 W HN 0.199 nan 8.180 nan 0.000 0.630 85 D N 0.171 120.756 120.400 0.310 0.000 2.378 85 D HA -0.112 4.552 4.640 0.041 0.000 0.227 85 D C 1.619 177.991 176.300 0.121 0.000 1.012 85 D CA 0.711 54.841 54.000 0.217 0.000 0.905 85 D CB 0.015 40.907 40.800 0.153 0.000 0.895 85 D HN 0.217 nan 8.370 nan 0.000 0.532 86 E N -0.070 120.159 120.200 0.047 0.000 2.204 86 E HA -0.130 4.245 4.350 0.041 0.000 0.195 86 E C 1.322 177.788 176.600 -0.223 0.000 0.990 86 E CA 0.560 56.873 56.400 -0.145 0.000 0.821 86 E CB -0.197 29.333 29.700 -0.282 0.000 0.750 86 E HN 0.433 nan 8.360 nan 0.000 0.477 87 F N 0.613 120.620 119.950 0.096 0.000 2.765 87 F HA 0.117 4.668 4.527 0.041 0.000 0.302 87 F C 0.939 176.820 175.800 0.135 0.000 1.111 87 F CA -0.039 58.016 58.000 0.090 0.000 1.359 87 F CB 0.294 39.327 39.000 0.056 0.000 1.097 87 F HN -0.327 nan 8.300 nan 0.000 0.577 88 S N 1.216 117.082 115.700 0.276 0.000 2.545 88 S HA 0.417 4.911 4.470 0.041 0.000 0.275 88 S C 0.030 174.758 174.600 0.214 0.000 1.299 88 S CA -0.348 58.011 58.200 0.265 0.000 1.048 88 S CB 0.648 63.987 63.200 0.233 0.000 0.938 88 S HN 0.016 nan 8.310 nan 0.000 0.496 89 I N 5.099 125.840 120.570 0.285 0.000 2.312 89 I HA 0.278 4.473 4.170 0.041 0.000 0.290 89 I C -2.301 173.928 176.117 0.186 0.000 1.008 89 I CA -2.474 58.948 61.300 0.202 0.000 1.226 89 I CB 1.097 39.221 38.000 0.206 0.000 1.371 89 I HN 0.305 nan 8.210 nan 0.000 0.468 90 P HA 0.046 nan 4.420 nan 0.000 0.265 90 P C -0.895 176.517 177.300 0.187 0.000 1.193 90 P CA -0.104 63.051 63.100 0.091 0.000 0.765 90 P CB 0.406 31.921 31.700 -0.307 0.000 0.823 91 K N 2.610 123.188 120.400 0.296 0.000 2.205 91 K HA 0.120 4.465 4.320 0.041 0.000 0.279 91 K C 1.192 177.924 176.600 0.220 0.000 1.027 91 K CA -0.295 56.131 56.287 0.232 0.000 0.932 91 K CB 0.864 33.483 32.500 0.199 0.000 1.032 91 K HN 0.437 nan 8.250 nan 0.000 0.466 92 E N 1.098 121.405 120.200 0.178 0.000 2.085 92 E HA -0.212 4.162 4.350 0.041 0.000 0.194 92 E C 1.748 178.399 176.600 0.085 0.000 0.994 92 E CA 1.098 57.590 56.400 0.153 0.000 0.801 92 E CB 0.051 29.875 29.700 0.208 0.000 0.743 92 E HN 0.429 nan 8.360 nan 0.000 0.453 93 V N 1.052 120.972 119.914 0.010 0.000 2.392 93 V HA -0.272 3.872 4.120 0.041 0.000 0.249 93 V C 2.115 178.201 176.094 -0.013 0.000 1.059 93 V CA 2.174 64.457 62.300 -0.028 0.000 1.051 93 V CB -0.314 31.469 31.823 -0.067 0.000 0.658 93 V HN 0.331 nan 8.190 nan 0.000 0.455 94 A N -0.111 122.714 122.820 0.009 0.000 1.929 94 A HA -0.150 4.195 4.320 0.041 0.000 0.216 94 A C 2.261 179.784 177.584 -0.102 0.000 1.176 94 A CA 1.525 53.483 52.037 -0.131 0.000 0.628 94 A CB -0.535 18.331 19.000 -0.222 0.000 0.816 94 A HN 0.601 nan 8.150 nan 0.000 0.444 95 R N -0.458 120.158 120.500 0.194 0.000 2.083 95 R HA -0.196 4.169 4.340 0.041 0.000 0.237 95 R C 2.439 178.807 176.300 0.113 0.000 1.137 95 R CA 1.913 58.170 56.100 0.263 0.000 0.951 95 R CB -0.405 30.047 30.300 0.254 0.000 0.851 95 R HN 0.682 nan 8.270 nan 0.000 0.434 96 Q N 0.438 120.277 119.800 0.065 0.000 2.079 96 Q HA -0.086 4.279 4.340 0.041 0.000 0.200 96 Q C 2.291 178.295 176.000 0.006 0.000 0.974 96 Q CA 1.166 56.989 55.803 0.034 0.000 0.840 96 Q CB -0.061 28.689 28.738 0.019 0.000 0.898 96 Q HN 0.325 nan 8.270 nan 0.000 0.430 97 L N 0.123 121.334 121.223 -0.020 0.000 2.056 97 L HA -0.187 4.178 4.340 0.041 0.000 0.207 97 L C 2.282 179.229 176.870 0.127 0.000 1.078 97 L CA 0.990 55.838 54.840 0.012 0.000 0.749 97 L CB -0.317 41.709 42.059 -0.055 0.000 0.901 97 L HN 0.254 nan 8.230 nan 0.000 0.433 98 I N -0.297 120.253 120.570 -0.032 0.000 2.252 98 I HA -0.285 3.910 4.170 0.041 0.000 0.245 98 I C 2.090 178.245 176.117 0.063 0.000 1.102 98 I CA 1.146 62.408 61.300 -0.063 0.000 1.385 98 I CB -0.379 37.421 38.000 -0.333 0.000 1.064 98 I HN 0.247 nan 8.210 nan 0.000 0.414 99 D N 0.536 120.975 120.400 0.064 0.000 2.123 99 D HA -0.227 4.438 4.640 0.041 0.000 0.196 99 D C 2.081 178.410 176.300 0.049 0.000 0.992 99 D CA 1.229 55.273 54.000 0.074 0.000 0.833 99 D CB -0.279 40.564 40.800 0.072 0.000 0.954 99 D HN 0.215 nan 8.370 nan 0.000 0.455 100 M N 0.143 119.749 119.600 0.010 0.000 2.132 100 M HA -0.163 4.341 4.480 0.041 0.000 0.263 100 M C 1.765 178.015 176.300 -0.083 0.000 1.065 100 M CA 1.620 56.881 55.300 -0.064 0.000 1.122 100 M CB -0.412 32.102 32.600 -0.143 0.000 1.365 100 M HN 0.107 nan 8.290 nan 0.000 0.411 101 H N -0.576 118.543 119.070 0.082 0.000 2.395 101 H HA -0.021 4.560 4.556 0.041 0.000 0.299 101 H C 2.328 177.700 175.328 0.073 0.000 1.070 101 H CA 1.628 57.735 56.048 0.099 0.000 1.356 101 H CB -0.410 29.451 29.762 0.165 0.000 1.401 101 H HN 0.260 nan 8.280 nan 0.000 0.524 102 V N 0.948 120.962 119.914 0.168 0.000 2.343 102 V HA -0.247 3.897 4.120 0.041 0.000 0.247 102 V C 2.685 178.827 176.094 0.080 0.000 1.051 102 V CA 1.828 64.193 62.300 0.109 0.000 1.036 102 V CB -0.460 31.418 31.823 0.092 0.000 0.654 102 V HN 0.261 nan 8.190 nan 0.000 0.451 103 R N -0.057 120.480 120.500 0.062 0.000 2.105 103 R HA -0.163 4.202 4.340 0.041 0.000 0.239 103 R C 2.444 178.768 176.300 0.040 0.000 1.135 103 R CA 1.588 57.712 56.100 0.040 0.000 0.967 103 R CB -0.186 30.128 30.300 0.023 0.000 0.861 103 R HN 0.430 nan 8.270 nan 0.000 0.442 104 R N -1.186 119.343 120.500 0.050 0.000 2.237 104 R HA 0.005 4.370 4.340 0.041 0.000 0.219 104 R C 1.040 177.382 176.300 0.071 0.000 1.080 104 R CA 0.781 56.916 56.100 0.059 0.000 0.995 104 R CB 0.157 30.505 30.300 0.080 0.000 0.875 104 R HN 0.535 nan 8.270 nan 0.000 0.462 105 G N 1.477 110.323 108.800 0.076 0.000 2.136 105 G HA2 -0.210 3.775 3.960 0.041 0.000 0.242 105 G HA3 -0.210 3.775 3.960 0.041 0.000 0.242 105 G C -0.510 174.439 174.900 0.082 0.000 0.989 105 G CA 0.029 45.170 45.100 0.069 0.000 0.682 105 G HN 0.256 nan 8.290 nan 0.000 0.522 106 D N 0.584 121.054 120.400 0.118 0.000 2.339 106 D HA 0.558 5.223 4.640 0.041 0.000 0.245 106 D C 0.870 177.219 176.300 0.083 0.000 1.115 106 D CA 0.780 54.854 54.000 0.122 0.000 0.917 106 D CB 1.199 42.113 40.800 0.191 0.000 1.192 106 D HN 0.665 nan 8.370 nan 0.000 0.428 107 A N 1.940 124.804 122.820 0.074 0.000 2.363 107 A HA 0.390 4.734 4.320 0.041 0.000 0.270 107 A C -0.235 177.345 177.584 -0.007 0.000 1.121 107 A CA -0.436 51.610 52.037 0.014 0.000 0.800 107 A CB 0.223 19.274 19.000 0.086 0.000 1.052 107 A HN 0.383 nan 8.150 nan 0.000 0.493 108 I N 2.744 123.217 120.570 -0.161 0.000 2.355 108 I HA 0.391 4.586 4.170 0.041 0.000 0.288 108 I C -0.820 175.052 176.117 -0.408 0.000 0.999 108 I CA -0.283 60.914 61.300 -0.172 0.000 1.163 108 I CB 0.326 38.230 38.000 -0.159 0.000 1.316 108 I HN 0.479 nan 8.210 nan 0.000 0.454 109 F N 5.674 125.505 119.950 -0.199 0.000 2.538 109 F HA 0.581 5.132 4.527 0.041 0.000 0.325 109 F C -0.316 175.265 175.800 -0.364 0.000 1.066 109 F CA -0.599 57.305 58.000 -0.161 0.000 0.946 109 F CB 1.832 40.811 39.000 -0.035 0.000 1.199 109 F HN 0.134 nan 8.300 nan 0.000 0.473 110 F N 1.721 121.824 119.950 0.255 0.000 2.477 110 F HA 0.592 5.172 4.527 0.089 0.000 0.335 110 F C -0.706 175.139 175.800 0.075 0.000 1.130 110 F CA -1.069 57.029 58.000 0.163 0.000 0.948 110 F CB 1.682 40.691 39.000 0.015 0.000 1.154 110 F HN -0.042 nan 8.300 nan 0.000 0.439 111 V N 2.535 122.624 119.914 0.290 0.000 2.349 111 V HA 0.434 4.579 4.120 0.041 0.000 0.284 111 V C -0.092 176.067 176.094 0.110 0.000 1.014 111 V CA -0.512 61.836 62.300 0.079 0.000 0.826 111 V CB 1.423 33.249 31.823 0.004 0.000 1.009 111 V HN 0.800 nan 8.190 nan 0.000 0.431 112 T N 2.924 117.427 114.554 -0.084 0.000 2.895 112 T HA 0.539 4.914 4.350 0.041 0.000 0.283 112 T C 1.239 175.910 174.700 -0.048 0.000 1.014 112 T CA 0.351 62.419 62.100 -0.053 0.000 1.037 112 T CB 1.724 70.477 68.868 -0.191 0.000 1.006 112 T HN 0.762 nan 8.240 nan 0.000 0.468 113 G N 2.841 111.668 108.800 0.044 0.000 2.848 113 G HA2 0.055 4.040 3.960 0.041 0.000 0.208 113 G HA3 0.055 4.040 3.960 0.041 0.000 0.208 113 G C 0.693 175.578 174.900 -0.026 0.000 1.152 113 G CA -0.125 45.001 45.100 0.043 0.000 0.789 113 G HN 0.680 nan 8.290 nan 0.000 0.531 114 R N 0.732 121.204 120.500 -0.045 0.000 2.734 114 R HA 0.234 4.598 4.340 0.041 0.000 0.266 114 R C 0.053 176.043 176.300 -0.516 0.000 1.044 114 R CA -0.052 55.832 56.100 -0.359 0.000 1.128 114 R CB 0.437 30.752 30.300 0.024 0.000 1.010 114 R HN 0.077 nan 8.270 nan 0.000 0.461 115 S N 3.170 118.081 115.700 -1.314 0.000 2.580 115 S HA 0.197 4.691 4.470 0.041 0.000 0.274 115 S C -2.047 172.231 174.600 -0.537 0.000 1.329 115 S CA -1.134 56.552 58.200 -0.857 0.000 1.036 115 S CB 0.903 63.395 63.200 -1.180 0.000 0.919 115 S HN 0.413 nan 8.310 nan 0.000 0.515 116 P HA 0.194 nan 4.420 nan 0.000 0.271 116 P C -0.372 176.701 177.300 -0.378 0.000 1.218 116 P CA -0.239 62.618 63.100 -0.404 0.000 0.780 116 P CB 0.329 31.911 31.700 -0.196 0.000 0.901 117 T N -1.641 112.640 114.554 -0.454 0.000 2.907 117 T HA 0.386 4.760 4.350 0.041 0.000 0.290 117 T C 1.060 175.613 174.700 -0.244 0.000 1.066 117 T CA -0.942 60.980 62.100 -0.297 0.000 1.012 117 T CB 1.732 70.424 68.868 -0.293 0.000 1.184 117 T HN 0.143 nan 8.240 nan 0.000 0.522 118 K N 0.554 120.855 120.400 -0.165 0.000 2.044 118 K HA -0.027 4.318 4.320 0.041 0.000 0.210 118 K C 1.126 177.647 176.600 -0.131 0.000 1.049 118 K CA 1.840 58.052 56.287 -0.124 0.000 0.927 118 K CB -0.333 32.112 32.500 -0.091 0.000 0.713 118 K HN 0.881 nan 8.250 nan 0.000 0.443 119 T N -0.618 113.848 114.554 -0.148 0.000 2.907 119 T HA 0.488 4.863 4.350 0.041 0.000 0.290 119 T C -1.261 173.328 174.700 -0.185 0.000 1.066 119 T CA -1.150 60.869 62.100 -0.135 0.000 1.012 119 T CB 2.291 71.103 68.868 -0.093 0.000 1.184 119 T HN 0.154 nan 8.240 nan 0.000 0.522 120 E N -1.062 119.053 120.200 -0.141 0.000 2.335 120 E HA 0.504 4.879 4.350 0.041 0.000 0.280 120 E C -0.142 176.447 176.600 -0.018 0.000 0.918 120 E CA -0.933 55.399 56.400 -0.113 0.000 0.765 120 E CB 1.258 30.839 29.700 -0.198 0.000 1.218 120 E HN 0.691 nan 8.360 nan 0.000 0.425 121 T N -1.022 113.535 114.554 0.005 0.000 3.129 121 T HA 0.165 4.540 4.350 0.041 0.000 0.267 121 T C 1.141 175.864 174.700 0.038 0.000 1.018 121 T CA 0.272 62.381 62.100 0.016 0.000 0.903 121 T CB -0.112 68.755 68.868 -0.002 0.000 1.067 121 T HN 0.240 nan 8.240 nan 0.000 0.549 122 V N 1.799 121.769 119.914 0.092 0.000 2.343 122 V HA -0.177 3.968 4.120 0.041 0.000 0.247 122 V C 2.892 178.982 176.094 -0.006 0.000 1.051 122 V CA 2.135 64.482 62.300 0.079 0.000 1.036 122 V CB -1.078 30.856 31.823 0.185 0.000 0.654 122 V HN 0.537 nan 8.190 nan 0.000 0.451 123 S N -0.416 115.301 115.700 0.029 0.000 2.359 123 S HA -0.293 4.201 4.470 0.041 0.000 0.224 123 S C 2.032 176.616 174.600 -0.027 0.000 1.035 123 S CA 2.066 60.258 58.200 -0.013 0.000 1.018 123 S CB -0.351 62.876 63.200 0.046 0.000 0.876 123 S HN 0.624 nan 8.310 nan 0.000 0.448 124 K N 0.652 121.047 120.400 -0.007 0.000 2.057 124 K HA -0.109 4.235 4.320 0.041 0.000 0.207 124 K C 2.095 178.673 176.600 -0.035 0.000 1.049 124 K CA 1.613 57.892 56.287 -0.014 0.000 0.931 124 K CB -0.384 32.112 32.500 -0.007 0.000 0.714 124 K HN 0.274 nan 8.250 nan 0.000 0.440 125 T N 1.956 116.485 114.554 -0.040 0.000 2.720 125 T HA -0.133 4.242 4.350 0.041 0.000 0.268 125 T C 1.790 176.438 174.700 -0.088 0.000 1.037 125 T CA 1.399 63.464 62.100 -0.059 0.000 1.144 125 T CB -0.103 68.745 68.868 -0.034 0.000 0.864 125 T HN 0.166 nan 8.240 nan 0.000 0.444 126 L N 0.518 121.681 121.223 -0.101 0.000 2.044 126 L HA 0.010 4.374 4.340 0.041 0.000 0.205 126 L C 3.062 179.942 176.870 0.017 0.000 1.075 126 L CA 1.135 55.928 54.840 -0.079 0.000 0.747 126 L CB -0.658 41.121 42.059 -0.468 0.000 0.903 126 L HN 0.217 nan 8.230 nan 0.000 0.435 127 A N -0.133 122.678 122.820 -0.014 0.000 1.933 127 A HA -0.217 4.128 4.320 0.041 0.000 0.218 127 A C 1.878 179.450 177.584 -0.020 0.000 1.175 127 A CA 1.925 53.979 52.037 0.028 0.000 0.628 127 A CB -0.480 18.537 19.000 0.029 0.000 0.814 127 A HN 0.337 nan 8.150 nan 0.000 0.444 128 D N 0.151 120.511 120.400 -0.066 0.000 2.078 128 D HA -0.124 4.540 4.640 0.041 0.000 0.193 128 D C 1.759 177.888 176.300 -0.285 0.000 0.990 128 D CA 1.263 55.198 54.000 -0.109 0.000 0.827 128 D CB -0.400 40.348 40.800 -0.086 0.000 0.975 128 D HN 0.307 nan 8.370 nan 0.000 0.451 129 N N -0.256 118.232 118.700 -0.354 0.000 2.120 129 N HA -0.103 4.661 4.740 0.041 0.000 0.188 129 N C 1.277 176.210 175.510 -0.960 0.000 1.024 129 N CA 0.665 53.342 53.050 -0.623 0.000 0.852 129 N CB -0.253 37.807 38.487 -0.711 0.000 1.003 129 N HN 0.174 nan 8.380 nan 0.000 0.424 130 F N -0.314 119.387 119.950 -0.414 0.000 2.727 130 F HA 0.173 4.715 4.527 0.025 0.000 0.302 130 F C 0.101 175.760 175.800 -0.235 0.000 1.097 130 F CA -0.264 57.550 58.000 -0.310 0.000 1.330 130 F CB -0.707 38.208 39.000 -0.142 0.000 1.084 130 F HN 0.073 nan 8.300 nan 0.000 0.578 131 H N -0.652 118.473 119.070 0.092 0.000 2.692 131 H HA -0.175 4.412 4.556 0.051 0.000 0.316 131 H C -0.180 175.198 175.328 0.083 0.000 1.176 131 H CA 0.086 56.172 56.048 0.065 0.000 1.142 131 H CB -2.276 27.512 29.762 0.044 0.000 1.475 131 H HN 0.224 nan 8.280 nan 0.000 0.423 132 I N 1.617 122.272 120.570 0.140 0.000 2.322 132 I HA 0.195 4.390 4.170 0.041 0.000 0.292 132 I C -1.657 174.512 176.117 0.087 0.000 1.060 132 I CA -1.888 59.483 61.300 0.117 0.000 1.309 132 I CB 0.645 38.718 38.000 0.122 0.000 1.415 132 I HN -0.012 nan 8.210 nan 0.000 0.492 133 P HA 0.009 nan 4.420 nan 0.000 0.267 133 P C 0.635 177.959 177.300 0.039 0.000 1.200 133 P CA -0.043 63.091 63.100 0.055 0.000 0.772 133 P CB 0.867 32.597 31.700 0.049 0.000 0.855 134 A N 2.317 125.156 122.820 0.032 0.000 1.948 134 A HA -0.229 4.116 4.320 0.041 0.000 0.220 134 A C 2.263 179.853 177.584 0.011 0.000 1.177 134 A CA 2.550 54.600 52.037 0.021 0.000 0.636 134 A CB -1.772 17.240 19.000 0.020 0.000 0.815 134 A HN 0.577 nan 8.150 nan 0.000 0.449 135 T N -0.440 114.122 114.554 0.013 0.000 2.867 135 T HA -0.100 4.275 4.350 0.041 0.000 0.268 135 T C 1.664 176.361 174.700 -0.006 0.000 1.057 135 T CA 1.599 63.704 62.100 0.007 0.000 1.136 135 T CB -0.546 68.332 68.868 0.016 0.000 0.874 135 T HN 0.616 nan 8.240 nan 0.000 0.466 136 N N 0.205 118.904 118.700 -0.001 0.000 2.416 136 N HA 0.073 4.837 4.740 0.041 0.000 0.177 136 N C 0.572 176.041 175.510 -0.068 0.000 1.036 136 N CA 0.151 53.190 53.050 -0.018 0.000 0.901 136 N CB -0.051 38.447 38.487 0.018 0.000 0.976 136 N HN 0.386 nan 8.380 nan 0.000 0.444 137 M N 1.673 121.247 119.600 -0.043 0.000 2.233 137 M HA 0.157 4.662 4.480 0.041 0.000 0.350 137 M C -0.752 175.470 176.300 -0.129 0.000 1.176 137 M CA 0.037 55.312 55.300 -0.043 0.000 1.150 137 M CB 0.507 33.121 32.600 0.024 0.000 1.530 137 M HN -0.058 nan 8.290 nan 0.000 0.459 138 N N 4.468 123.058 118.700 -0.183 0.000 2.229 138 N HA 0.539 5.304 4.740 0.041 0.000 0.298 138 N C -2.851 172.645 175.510 -0.023 0.000 1.114 138 N CA -1.205 51.714 53.050 -0.219 0.000 0.776 138 N CB 1.795 39.857 38.487 -0.708 0.000 1.501 138 N HN 0.473 nan 8.380 nan 0.000 0.474 139 P HA 0.026 nan 4.420 nan 0.000 0.268 139 P C 0.069 177.433 177.300 0.105 0.000 1.204 139 P CA -0.100 63.048 63.100 0.080 0.000 0.768 139 P CB 0.662 32.411 31.700 0.081 0.000 0.842 140 V N 4.789 124.761 119.914 0.097 0.000 2.694 140 V HA -0.078 4.067 4.120 0.041 0.000 0.306 140 V C 1.098 177.139 176.094 -0.088 0.000 1.054 140 V CA 0.532 62.825 62.300 -0.012 0.000 1.161 140 V CB -0.332 31.358 31.823 -0.221 0.000 0.916 140 V HN 0.357 nan 8.190 nan 0.000 0.490 141 I N 5.538 125.972 120.570 -0.227 0.000 2.297 141 I HA 0.286 4.481 4.170 0.041 0.000 0.291 141 I C -0.425 175.378 176.117 -0.524 0.000 1.033 141 I CA 0.015 61.050 61.300 -0.442 0.000 1.253 141 I CB 0.505 38.090 38.000 -0.691 0.000 1.396 141 I HN 0.441 nan 8.210 nan 0.000 0.476 142 F N 5.484 125.228 119.950 -0.342 0.000 2.406 142 F HA 0.286 4.799 4.527 -0.023 0.000 0.358 142 F C 1.340 176.977 175.800 -0.271 0.000 1.161 142 F CA -0.262 57.581 58.000 -0.261 0.000 1.185 142 F CB 0.909 39.778 39.000 -0.219 0.000 1.421 142 F HN 0.587 nan 8.300 nan 0.000 0.576 143 A N 2.776 125.495 122.820 -0.169 0.000 2.119 143 A HA 0.422 4.767 4.320 0.041 0.000 0.216 143 A C 1.632 179.248 177.584 0.053 0.000 1.152 143 A CA 0.723 52.740 52.037 -0.034 0.000 0.708 143 A CB -0.938 18.046 19.000 -0.027 0.000 0.805 143 A HN 0.974 nan 8.150 nan 0.000 0.460 144 G N -1.101 107.684 108.800 -0.025 0.000 2.750 144 G HA2 -0.031 3.954 3.960 0.041 0.000 0.228 144 G HA3 -0.031 3.954 3.960 0.041 0.000 0.228 144 G C -0.682 174.219 174.900 0.002 0.000 1.367 144 G CA 0.126 45.192 45.100 -0.056 0.000 0.871 144 G HN 0.821 nan 8.290 nan 0.000 0.560 145 D N -0.630 119.779 120.400 0.014 0.000 2.764 145 D HA 0.606 5.271 4.640 0.041 0.000 0.227 145 D C -0.750 175.581 176.300 0.051 0.000 1.347 145 D CA -0.544 53.486 54.000 0.051 0.000 0.953 145 D CB 0.973 41.818 40.800 0.076 0.000 1.476 145 D HN 0.440 nan 8.370 nan 0.000 0.585 146 K N 3.323 123.751 120.400 0.048 0.000 2.345 146 K HA 0.587 4.932 4.320 0.041 0.000 0.255 146 K C -2.545 174.080 176.600 0.042 0.000 0.934 146 K CA -1.996 54.316 56.287 0.041 0.000 0.801 146 K CB 1.645 34.164 32.500 0.032 0.000 1.137 146 K HN 0.180 nan 8.250 nan 0.000 0.424 147 P HA 0.077 nan 4.420 nan 0.000 0.265 147 P C 0.434 177.753 177.300 0.032 0.000 1.193 147 P CA 0.522 63.646 63.100 0.041 0.000 0.765 147 P CB 0.632 32.356 31.700 0.039 0.000 0.823 148 G N 1.370 110.190 108.800 0.033 0.000 2.168 148 G HA2 -0.260 3.725 3.960 0.041 0.000 0.257 148 G HA3 -0.260 3.725 3.960 0.041 0.000 0.257 148 G C -0.121 174.788 174.900 0.015 0.000 0.997 148 G CA -0.105 45.009 45.100 0.023 0.000 0.708 148 G HN 0.609 nan 8.290 nan 0.000 0.520 149 Q N -0.909 118.902 119.800 0.019 0.000 2.375 149 Q HA 0.446 4.811 4.340 0.041 0.000 0.271 149 Q C -0.540 175.468 176.000 0.012 0.000 1.074 149 Q CA -0.788 55.021 55.803 0.009 0.000 0.808 149 Q CB 1.592 30.337 28.738 0.011 0.000 1.327 149 Q HN 0.271 nan 8.270 nan 0.000 0.441 150 N N 0.407 119.104 118.700 -0.005 0.000 2.558 150 N HA 0.068 4.832 4.740 0.041 0.000 0.233 150 N C 0.481 175.991 175.510 0.001 0.000 1.038 150 N CA 0.074 53.120 53.050 -0.006 0.000 0.934 150 N CB 0.813 39.277 38.487 -0.038 0.000 1.175 150 N HN 0.506 nan 8.380 nan 0.000 0.512 151 T N 2.037 116.613 114.554 0.036 0.000 3.118 151 T HA 0.055 4.430 4.350 0.041 0.000 0.260 151 T C 1.200 175.987 174.700 0.145 0.000 1.139 151 T CA 1.177 63.324 62.100 0.078 0.000 1.085 151 T CB 0.071 69.000 68.868 0.101 0.000 0.934 151 T HN 0.459 nan 8.240 nan 0.000 0.518 152 K N 0.097 120.539 120.400 0.070 0.000 2.323 152 K HA 0.163 4.508 4.320 0.041 0.000 0.197 152 K C 2.535 179.108 176.600 -0.045 0.000 1.043 152 K CA 0.497 56.814 56.287 0.050 0.000 0.997 152 K CB 0.178 32.627 32.500 -0.085 0.000 0.807 152 K HN 0.173 nan 8.250 nan 0.000 0.497 153 S N 1.833 117.480 115.700 -0.088 0.000 2.365 153 S HA -0.240 4.255 4.470 0.041 0.000 0.225 153 S C 1.984 176.494 174.600 -0.149 0.000 1.039 153 S CA 1.573 59.690 58.200 -0.139 0.000 1.033 153 S CB -0.216 62.912 63.200 -0.121 0.000 0.887 153 S HN 0.241 nan 8.310 nan 0.000 0.447 154 Q N 0.125 119.826 119.800 -0.165 0.000 2.119 154 Q HA -0.051 4.314 4.340 0.041 0.000 0.201 154 Q C 1.629 177.457 176.000 -0.286 0.000 0.972 154 Q CA 1.548 57.197 55.803 -0.256 0.000 0.847 154 Q CB -0.444 28.085 28.738 -0.347 0.000 0.903 154 Q HN 0.703 nan 8.270 nan 0.000 0.433 155 W N -0.074 121.121 121.300 -0.176 0.000 2.363 155 W HA -0.089 4.607 4.660 0.059 0.000 0.296 155 W C 1.780 178.132 176.519 -0.279 0.000 1.212 155 W CA 0.695 57.920 57.345 -0.200 0.000 1.260 155 W CB -0.192 29.160 29.460 -0.180 0.000 1.131 155 W HN 0.131 nan 8.180 nan 0.000 0.530 156 L N -0.105 121.051 121.223 -0.113 0.000 2.046 156 L HA -0.259 4.106 4.340 0.041 0.000 0.208 156 L C 2.552 179.304 176.870 -0.197 0.000 1.077 156 L CA 1.539 56.235 54.840 -0.240 0.000 0.747 156 L CB -1.119 40.739 42.059 -0.335 0.000 0.896 156 L HN 0.143 nan 8.230 nan 0.000 0.432 157 Q N 0.260 119.957 119.800 -0.172 0.000 2.046 157 Q HA -0.222 4.143 4.340 0.041 0.000 0.200 157 Q C 1.790 177.699 176.000 -0.151 0.000 0.975 157 Q CA 1.804 57.514 55.803 -0.154 0.000 0.836 157 Q CB 0.119 28.768 28.738 -0.147 0.000 0.896 157 Q HN 0.394 nan 8.270 nan 0.000 0.428 158 D N 0.436 120.738 120.400 -0.162 0.000 2.116 158 D HA -0.164 4.500 4.640 0.041 0.000 0.193 158 D C 1.271 177.494 176.300 -0.129 0.000 0.998 158 D CA 1.238 55.152 54.000 -0.145 0.000 0.836 158 D CB 0.007 40.706 40.800 -0.169 0.000 0.951 158 D HN 0.137 nan 8.370 nan 0.000 0.449 159 K N 0.404 120.687 120.400 -0.196 0.000 2.417 159 K HA 0.043 4.388 4.320 0.041 0.000 0.196 159 K C 0.248 176.661 176.600 -0.311 0.000 1.023 159 K CA -0.266 55.802 56.287 -0.364 0.000 1.122 159 K CB -0.221 31.772 32.500 -0.845 0.000 0.850 159 K HN -0.002 nan 8.250 nan 0.000 0.521 160 N N 1.245 119.826 118.700 -0.198 0.000 2.740 160 N HA -0.202 4.563 4.740 0.041 0.000 0.248 160 N C -0.911 174.517 175.510 -0.138 0.000 1.062 160 N CA 0.237 53.206 53.050 -0.135 0.000 0.704 160 N CB -1.663 36.776 38.487 -0.080 0.000 0.968 160 N HN 0.283 nan 8.380 nan 0.000 0.547 161 I N 0.698 121.155 120.570 -0.188 0.000 2.471 161 I HA 0.041 4.236 4.170 0.041 0.000 0.286 161 I C 1.644 177.693 176.117 -0.114 0.000 1.079 161 I CA -0.381 60.828 61.300 -0.151 0.000 1.398 161 I CB 0.752 38.641 38.000 -0.185 0.000 1.403 161 I HN 0.106 nan 8.210 nan 0.000 0.530 162 R N 6.007 126.453 120.500 -0.089 0.000 2.206 162 R HA 0.379 4.743 4.340 0.041 0.000 0.198 162 R C 0.075 176.306 176.300 -0.116 0.000 0.986 162 R CA 0.618 56.667 56.100 -0.085 0.000 1.029 162 R CB 0.121 30.389 30.300 -0.054 0.000 0.966 162 R HN 0.497 nan 8.270 nan 0.000 0.487 163 I N 0.460 120.930 120.570 -0.166 0.000 2.533 163 I HA 0.291 4.485 4.170 0.041 0.000 0.290 163 I C -1.318 174.593 176.117 -0.345 0.000 1.056 163 I CA -0.991 60.128 61.300 -0.301 0.000 1.057 163 I CB 2.394 40.164 38.000 -0.383 0.000 1.240 163 I HN -0.223 nan 8.210 nan 0.000 0.423 164 F N 6.697 126.321 119.950 -0.544 0.000 2.507 164 F HA 0.544 5.093 4.527 0.036 0.000 0.328 164 F C -1.324 174.158 175.800 -0.531 0.000 1.136 164 F CA -0.773 56.944 58.000 -0.472 0.000 0.930 164 F CB 1.124 39.966 39.000 -0.263 0.000 1.166 164 F HN 0.197 nan 8.300 nan 0.000 0.436 165 Y N 3.756 123.463 120.300 -0.988 0.000 2.330 165 Y HA 0.705 5.280 4.550 0.040 0.000 0.336 165 Y C 0.620 176.085 175.900 -0.725 0.000 1.036 165 Y CA -0.605 57.074 58.100 -0.702 0.000 1.125 165 Y CB 1.739 39.810 38.460 -0.650 0.000 1.194 165 Y HN 0.776 nan 8.280 nan 0.000 0.469 166 G N 1.268 109.938 108.800 -0.218 0.000 2.601 166 G HA2 0.207 4.192 3.960 0.041 0.000 0.291 166 G HA3 0.207 4.192 3.960 0.041 0.000 0.291 166 G C -0.698 174.203 174.900 0.002 0.000 1.456 166 G CA -0.713 44.318 45.100 -0.115 0.000 0.804 166 G HN 0.530 nan 8.290 nan 0.000 0.499 167 D N -1.007 119.415 120.400 0.037 0.000 2.355 167 D HA 0.095 4.760 4.640 0.041 0.000 0.206 167 D C 0.796 177.115 176.300 0.031 0.000 1.010 167 D CA 0.364 54.387 54.000 0.038 0.000 0.875 167 D CB 0.459 41.284 40.800 0.042 0.000 0.966 167 D HN 0.186 nan 8.370 nan 0.000 0.512 168 S N 0.515 116.248 115.700 0.055 0.000 2.690 168 S HA 0.170 4.665 4.470 0.041 0.000 0.291 168 S C 0.331 174.999 174.600 0.114 0.000 1.138 168 S CA -0.656 57.579 58.200 0.058 0.000 1.013 168 S CB 2.102 65.348 63.200 0.078 0.000 1.053 168 S HN -0.077 nan 8.310 nan 0.000 0.539 169 D N 1.998 122.489 120.400 0.151 0.000 2.149 169 D HA -0.146 4.518 4.640 0.041 0.000 0.198 169 D C 1.753 178.108 176.300 0.091 0.000 0.990 169 D CA 1.484 55.643 54.000 0.265 0.000 0.839 169 D CB -0.466 40.547 40.800 0.355 0.000 0.948 169 D HN 0.788 nan 8.370 nan 0.000 0.460 170 N N 0.228 118.977 118.700 0.082 0.000 2.309 170 N HA -0.146 4.618 4.740 0.041 0.000 0.182 170 N C 0.996 176.539 175.510 0.055 0.000 1.018 170 N CA 0.887 53.960 53.050 0.038 0.000 0.876 170 N CB 0.030 38.556 38.487 0.065 0.000 0.972 170 N HN 0.007 nan 8.380 nan 0.000 0.434 171 D N 1.128 121.612 120.400 0.139 0.000 2.097 171 D HA -0.088 4.576 4.640 0.041 0.000 0.197 171 D C 2.023 178.435 176.300 0.187 0.000 0.984 171 D CA 0.847 55.017 54.000 0.284 0.000 0.826 171 D CB -0.005 40.951 40.800 0.260 0.000 0.973 171 D HN 0.332 nan 8.370 nan 0.000 0.460 172 I N 1.433 122.034 120.570 0.052 0.000 2.233 172 I HA -0.162 4.032 4.170 0.041 0.000 0.243 172 I C 2.664 178.662 176.117 -0.199 0.000 1.093 172 I CA 1.247 62.524 61.300 -0.038 0.000 1.380 172 I CB -1.677 36.338 38.000 0.025 0.000 1.067 172 I HN 0.066 nan 8.210 nan 0.000 0.413 173 T N -0.525 113.818 114.554 -0.351 0.000 2.951 173 T HA 0.045 4.419 4.350 0.041 0.000 0.268 173 T C 2.038 176.607 174.700 -0.219 0.000 1.073 173 T CA 0.930 62.787 62.100 -0.405 0.000 1.134 173 T CB -0.376 68.192 68.868 -0.500 0.000 0.884 173 T HN 0.244 nan 8.240 nan 0.000 0.479 174 A N 2.046 124.775 122.820 -0.152 0.000 1.877 174 A HA 0.286 4.630 4.320 0.041 0.000 0.216 174 A C 2.863 180.346 177.584 -0.169 0.000 1.186 174 A CA 1.919 53.862 52.037 -0.157 0.000 0.620 174 A CB -1.490 17.399 19.000 -0.185 0.000 0.822 174 A HN 0.751 nan 8.150 nan 0.000 0.443 175 A N -0.315 122.429 122.820 -0.127 0.000 1.883 175 A HA -0.218 4.127 4.320 0.041 0.000 0.217 175 A C 2.273 179.786 177.584 -0.117 0.000 1.186 175 A CA 1.919 53.891 52.037 -0.108 0.000 0.624 175 A CB -0.559 18.416 19.000 -0.043 0.000 0.822 175 A HN 0.569 nan 8.150 nan 0.000 0.444 176 R N -0.474 119.946 120.500 -0.133 0.000 2.091 176 R HA -0.187 4.177 4.340 0.041 0.000 0.238 176 R C 1.452 177.683 176.300 -0.115 0.000 1.136 176 R CA 1.871 57.896 56.100 -0.126 0.000 0.959 176 R CB -0.425 29.774 30.300 -0.168 0.000 0.856 176 R HN 0.437 nan 8.270 nan 0.000 0.437 177 D N -0.171 120.152 120.400 -0.129 0.000 2.190 177 D HA -0.145 4.519 4.640 0.041 0.000 0.200 177 D C 1.594 177.831 176.300 -0.104 0.000 0.992 177 D CA 1.712 55.644 54.000 -0.113 0.000 0.854 177 D CB 0.129 40.858 40.800 -0.120 0.000 0.936 177 D HN 0.355 nan 8.370 nan 0.000 0.462 178 V N -4.574 115.273 119.914 -0.113 0.000 3.528 178 V HA 0.541 4.686 4.120 0.041 0.000 0.294 178 V C 1.314 177.352 176.094 -0.093 0.000 1.404 178 V CA 0.520 62.755 62.300 -0.108 0.000 1.065 178 V CB 0.309 32.054 31.823 -0.130 0.000 0.904 178 V HN 0.178 nan 8.190 nan 0.000 0.435 179 G N 0.246 108.995 108.800 -0.086 0.000 2.136 179 G HA2 -0.069 3.915 3.960 0.041 0.000 0.242 179 G HA3 -0.069 3.915 3.960 0.041 0.000 0.242 179 G C 0.387 175.243 174.900 -0.073 0.000 0.989 179 G CA 0.365 45.423 45.100 -0.071 0.000 0.682 179 G HN 1.622 nan 8.290 nan 0.000 0.522 180 A N -0.459 122.309 122.820 -0.087 0.000 2.272 180 A HA 0.784 5.128 4.320 0.041 0.000 0.275 180 A C 0.770 178.301 177.584 -0.089 0.000 1.096 180 A CA 0.158 52.140 52.037 -0.091 0.000 0.822 180 A CB 0.424 19.361 19.000 -0.104 0.000 1.088 180 A HN 0.727 nan 8.150 nan 0.000 0.495 181 R N 0.755 121.192 120.500 -0.104 0.000 2.220 181 R HA 0.378 4.743 4.340 0.041 0.000 0.340 181 R C 0.188 176.389 176.300 -0.164 0.000 1.076 181 R CA 0.214 56.242 56.100 -0.121 0.000 0.920 181 R CB 0.110 30.334 30.300 -0.127 0.000 1.062 181 R HN 0.800 nan 8.270 nan 0.000 0.469 182 G N 5.421 114.147 108.800 -0.123 0.000 2.325 182 G HA2 0.438 4.423 3.960 0.041 0.000 0.298 182 G HA3 0.438 4.423 3.960 0.041 0.000 0.298 182 G C -0.391 174.418 174.900 -0.151 0.000 1.134 182 G CA -0.567 44.463 45.100 -0.116 0.000 0.876 182 G HN 0.579 nan 8.290 nan 0.000 0.452 183 I N 1.605 122.039 120.570 -0.227 0.000 2.436 183 I HA 0.373 4.568 4.170 0.041 0.000 0.289 183 I C 0.039 176.129 176.117 -0.044 0.000 1.010 183 I CA -1.039 60.172 61.300 -0.148 0.000 1.098 183 I CB 2.357 40.246 38.000 -0.184 0.000 1.266 183 I HN 0.380 nan 8.210 nan 0.000 0.434 184 R N 6.031 126.524 120.500 -0.011 0.000 2.349 184 R HA 0.648 5.013 4.340 0.041 0.000 0.299 184 R C -1.270 175.062 176.300 0.053 0.000 1.027 184 R CA -0.084 56.023 56.100 0.012 0.000 0.958 184 R CB 0.847 31.136 30.300 -0.018 0.000 1.047 184 R HN 0.569 nan 8.270 nan 0.000 0.468 185 I N 4.927 125.535 120.570 0.062 0.000 2.441 185 I HA 0.261 4.456 4.170 0.041 0.000 0.295 185 I C -0.283 175.877 176.117 0.072 0.000 0.994 185 I CA -0.955 60.391 61.300 0.076 0.000 1.144 185 I CB 1.694 39.740 38.000 0.076 0.000 1.314 185 I HN 0.455 nan 8.210 nan 0.000 0.445 186 L N 5.988 127.267 121.223 0.092 0.000 2.410 186 L HA 0.249 4.613 4.340 0.041 0.000 0.273 186 L C 0.699 177.623 176.870 0.089 0.000 1.144 186 L CA -0.052 54.846 54.840 0.097 0.000 0.863 186 L CB 0.097 42.236 42.059 0.133 0.000 1.140 186 L HN 0.552 nan 8.230 nan 0.000 0.463 187 R N 3.371 123.915 120.500 0.072 0.000 2.401 187 R HA 0.341 4.705 4.340 0.041 0.000 0.299 187 R C 0.022 176.391 176.300 0.116 0.000 1.064 187 R CA -0.426 55.724 56.100 0.084 0.000 1.000 187 R CB 0.715 31.027 30.300 0.020 0.000 0.973 187 R HN 0.746 nan 8.270 nan 0.000 0.438 188 A N 3.119 126.047 122.820 0.180 0.000 2.531 188 A HA -0.001 4.343 4.320 0.041 0.000 0.236 188 A C 1.243 178.922 177.584 0.158 0.000 1.062 188 A CA 0.487 52.633 52.037 0.182 0.000 0.760 188 A CB 0.293 19.438 19.000 0.242 0.000 0.995 188 A HN 1.005 nan 8.150 nan 0.000 0.501 189 S N 1.149 116.912 115.700 0.105 0.000 2.481 189 S HA -0.136 4.359 4.470 0.041 0.000 0.231 189 S C 0.950 175.599 174.600 0.082 0.000 0.996 189 S CA 0.909 59.155 58.200 0.078 0.000 0.942 189 S CB -0.409 62.821 63.200 0.050 0.000 0.768 189 S HN 0.915 nan 8.310 nan 0.000 0.520 190 N N 1.441 120.208 118.700 0.112 0.000 2.268 190 N HA 0.148 4.913 4.740 0.041 0.000 0.204 190 N C 0.110 175.813 175.510 0.321 0.000 1.124 190 N CA 0.027 53.157 53.050 0.134 0.000 0.838 190 N CB -0.309 38.203 38.487 0.042 0.000 0.994 190 N HN 0.280 nan 8.380 nan 0.000 0.489 191 S N 0.267 116.183 115.700 0.360 0.000 2.568 191 S HA 0.057 4.551 4.470 0.041 0.000 0.282 191 S C 1.261 175.921 174.600 0.100 0.000 1.338 191 S CA 0.172 58.503 58.200 0.219 0.000 1.045 191 S CB 0.344 63.635 63.200 0.150 0.000 0.873 191 S HN 0.522 nan 8.310 nan 0.000 0.516 192 T N 2.091 116.673 114.554 0.046 0.000 3.107 192 T HA 0.103 4.478 4.350 0.041 0.000 0.249 192 T C 0.215 175.018 174.700 0.171 0.000 1.096 192 T CA -0.034 62.103 62.100 0.061 0.000 1.012 192 T CB -0.244 68.661 68.868 0.062 0.000 0.977 192 T HN 0.582 nan 8.240 nan 0.000 0.527 193 Y N 3.032 123.330 120.300 -0.003 0.000 2.595 193 Y HA 0.529 5.102 4.550 0.040 0.000 0.347 193 Y C -0.457 175.456 175.900 0.021 0.000 1.025 193 Y CA -2.075 56.025 58.100 0.000 0.000 1.295 193 Y CB -0.103 38.319 38.460 -0.064 0.000 1.147 193 Y HN -0.039 nan 8.280 nan 0.000 0.515 194 K N 6.404 126.988 120.400 0.307 0.000 2.385 194 K HA 0.530 4.875 4.320 0.041 0.000 0.248 194 K C -2.386 174.302 176.600 0.147 0.000 0.955 194 K CA -1.750 54.615 56.287 0.130 0.000 0.816 194 K CB 1.329 33.888 32.500 0.098 0.000 1.250 194 K HN 0.494 nan 8.250 nan 0.000 0.434 195 P HA 0.265 nan 4.420 nan 0.000 0.274 195 P C -0.162 177.105 177.300 -0.055 0.000 1.246 195 P CA -0.519 62.589 63.100 0.014 0.000 0.795 195 P CB 0.587 32.296 31.700 0.015 0.000 1.006 196 L N 1.844 123.042 121.223 -0.042 0.000 2.485 196 L HA 0.152 4.516 4.340 0.041 0.000 0.275 196 L C -1.725 175.100 176.870 -0.074 0.000 1.207 196 L CA -1.570 53.230 54.840 -0.066 0.000 0.855 196 L CB -0.656 41.393 42.059 -0.017 0.000 1.114 196 L HN 0.307 nan 8.230 nan 0.000 0.485 197 P HA 0.061 nan 4.420 nan 0.000 0.272 197 P C -1.036 176.235 177.300 -0.048 0.000 1.223 197 P CA -0.472 62.587 63.100 -0.069 0.000 0.784 197 P CB 0.424 32.087 31.700 -0.062 0.000 0.923 198 Q N 1.008 120.771 119.800 -0.063 0.000 2.472 198 Q HA 0.351 4.716 4.340 0.041 0.000 0.227 198 Q C -0.095 175.842 176.000 -0.105 0.000 1.156 198 Q CA -0.221 55.532 55.803 -0.083 0.000 0.924 198 Q CB 0.224 28.895 28.738 -0.111 0.000 1.354 198 Q HN 0.470 nan 8.270 nan 0.000 0.525 199 A N 0.866 123.639 122.820 -0.078 0.000 2.548 199 A HA 0.388 4.733 4.320 0.041 0.000 0.247 199 A C 1.314 178.788 177.584 -0.184 0.000 1.067 199 A CA 0.951 52.926 52.037 -0.104 0.000 0.757 199 A CB -0.135 18.812 19.000 -0.090 0.000 0.996 199 A HN 0.940 nan 8.150 nan 0.000 0.504 200 G N 0.825 109.517 108.800 -0.180 0.000 2.175 200 G HA2 0.027 4.011 3.960 0.041 0.000 0.244 200 G HA3 0.027 4.011 3.960 0.041 0.000 0.244 200 G C 1.051 175.825 174.900 -0.210 0.000 0.982 200 G CA 0.813 45.791 45.100 -0.203 0.000 0.641 200 G HN 2.028 nan 8.290 nan 0.000 0.527 201 A N -0.626 122.005 122.820 -0.315 0.000 2.216 201 A HA 0.498 4.843 4.320 0.041 0.000 0.214 201 A C 1.409 178.493 177.584 -0.833 0.000 1.160 201 A CA 1.707 53.401 52.037 -0.571 0.000 0.725 201 A CB -0.397 18.165 19.000 -0.731 0.000 0.784 201 A HN 0.791 nan 8.150 nan 0.000 0.472 202 F N -1.608 118.313 119.950 -0.047 0.000 2.683 202 F HA 0.415 4.967 4.527 0.040 0.000 0.306 202 F C 1.600 177.377 175.800 -0.037 0.000 1.102 202 F CA -0.006 57.972 58.000 -0.037 0.000 1.244 202 F CB 0.161 39.142 39.000 -0.032 0.000 1.029 202 F HN 0.242 nan 8.300 nan 0.000 0.545 203 G N 0.630 109.449 108.800 0.031 0.000 2.148 203 G HA2 -0.278 3.706 3.960 0.041 0.000 0.254 203 G HA3 -0.278 3.706 3.960 0.041 0.000 0.254 203 G C 0.308 175.233 174.900 0.042 0.000 0.981 203 G CA 0.398 45.513 45.100 0.024 0.000 0.670 203 G HN 0.410 nan 8.290 nan 0.000 0.528 204 E N 1.170 121.393 120.200 0.039 0.000 2.374 204 E HA 0.347 4.722 4.350 0.041 0.000 0.260 204 E C 0.139 176.689 176.600 -0.082 0.000 1.101 204 E CA -0.418 55.983 56.400 0.001 0.000 0.907 204 E CB 0.813 30.528 29.700 0.024 0.000 1.014 204 E HN 0.498 nan 8.360 nan 0.000 0.427 205 E N 0.218 120.322 120.200 -0.161 0.000 2.413 205 E HA 0.213 4.588 4.350 0.041 0.000 0.263 205 E C -0.666 175.826 176.600 -0.179 0.000 1.015 205 E CA -0.079 56.151 56.400 -0.284 0.000 0.916 205 E CB 1.072 30.565 29.700 -0.345 0.000 0.947 205 E HN 0.268 nan 8.360 nan 0.000 0.440 206 V N 4.390 124.186 119.914 -0.196 0.000 2.577 206 V HA 0.287 4.432 4.120 0.041 0.000 0.303 206 V C -0.083 176.074 176.094 0.105 0.000 1.042 206 V CA -0.737 61.477 62.300 -0.144 0.000 0.872 206 V CB 1.479 33.007 31.823 -0.491 0.000 0.998 206 V HN 0.548 nan 8.190 nan 0.000 0.423 207 I N 4.853 125.524 120.570 0.168 0.000 2.471 207 I HA 0.202 4.396 4.170 0.041 0.000 0.286 207 I C 0.554 176.869 176.117 0.330 0.000 1.079 207 I CA -0.434 60.995 61.300 0.215 0.000 1.398 207 I CB 1.432 39.505 38.000 0.121 0.000 1.403 207 I HN 0.603 nan 8.210 nan 0.000 0.530 208 V N 4.704 124.793 119.914 0.292 0.000 2.901 208 V HA 0.056 4.200 4.120 0.041 0.000 0.307 208 V C 0.841 176.911 176.094 -0.040 0.000 1.084 208 V CA -0.597 61.735 62.300 0.054 0.000 1.184 208 V CB 0.303 32.064 31.823 -0.104 0.000 0.941 208 V HN 1.022 nan 8.190 nan 0.000 0.493 209 N N 1.665 120.294 118.700 -0.119 0.000 2.714 209 N HA -0.191 4.574 4.740 0.041 0.000 0.250 209 N C 0.900 176.206 175.510 -0.340 0.000 1.117 209 N CA 1.399 54.342 53.050 -0.179 0.000 0.719 209 N CB -1.871 36.526 38.487 -0.150 0.000 1.081 209 N HN 1.288 nan 8.380 nan 0.000 0.557 210 S N -0.788 114.823 115.700 -0.148 0.000 2.634 210 S HA 0.015 4.510 4.470 0.041 0.000 0.221 210 S C 1.403 175.946 174.600 -0.094 0.000 0.952 210 S CA 0.009 58.128 58.200 -0.136 0.000 0.930 210 S CB 0.289 63.490 63.200 0.002 0.000 0.780 210 S HN 0.436 nan 8.310 nan 0.000 0.498 211 E N 1.246 121.395 120.200 -0.085 0.000 2.358 211 E HA -0.045 4.330 4.350 0.041 0.000 0.195 211 E C 0.379 177.046 176.600 0.112 0.000 1.010 211 E CA 0.257 56.688 56.400 0.052 0.000 0.856 211 E CB -0.511 29.257 29.700 0.114 0.000 0.795 211 E HN 0.849 nan 8.360 nan 0.000 0.504 212 Y N 0.000 120.330 120.300 0.051 0.000 2.660 212 Y HA 0.000 4.573 4.550 0.039 0.000 0.201 212 Y CA 0.000 58.121 58.100 0.034 0.000 1.940 212 Y CB 0.000 38.458 38.460 -0.003 0.000 1.050 212 Y HN 0.000 nan 8.280 nan 0.000 0.758