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 2xzn_1_L DATA FIRST_RESID 2 DATA SEQUENCE GVGKPRGIRA GRKLARHRKD QRWADNDFNK RLLGSRWRNP FMGASHAKGL DATA SEQUENCE VTEKIGIESK QPNSAVRKCV RVLLRKNSKK IAAFVPMDGC LNFLAENDEV DATA SEQUENCE LVAGLGRQGH AVGDIPGVRF KVVCVKGISL LALFKGKKEK R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.895 174.900 -0.008 0.000 0.946 2 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 3 V N -0.243 119.666 119.914 -0.009 0.000 3.488 3 V HA 0.701 4.821 4.120 0.000 0.000 0.291 3 V C 2.120 178.206 176.094 -0.014 0.000 1.163 3 V CA 0.454 62.749 62.300 -0.007 0.000 0.971 3 V CB 0.930 32.751 31.823 -0.003 0.000 1.245 3 V HN 1.231 nan 8.190 nan 0.000 0.456 4 G N -0.056 108.737 108.800 -0.012 0.000 2.433 4 G HA2 -0.099 3.861 3.960 0.000 0.000 0.216 4 G HA3 -0.099 3.861 3.960 0.000 0.000 0.216 4 G C 0.688 175.555 174.900 -0.055 0.000 1.186 4 G CA 0.431 45.515 45.100 -0.026 0.000 0.779 4 G HN 0.530 nan 8.290 nan 0.000 0.543 5 K N 1.783 122.156 120.400 -0.045 0.000 2.485 5 K HA 0.140 4.460 4.320 0.000 0.000 0.277 5 K C -2.314 174.254 176.600 -0.054 0.000 0.990 5 K CA -1.241 55.008 56.287 -0.064 0.000 0.994 5 K CB 0.422 32.912 32.500 -0.017 0.000 0.906 5 K HN 0.221 nan 8.250 nan 0.000 0.488 6 P HA 0.336 nan 4.420 nan 0.000 0.296 6 P C -0.736 176.548 177.300 -0.027 0.000 1.306 6 P CA -0.581 62.493 63.100 -0.044 0.000 0.818 6 P CB 0.875 32.544 31.700 -0.053 0.000 0.969 7 R N 1.690 122.178 120.500 -0.019 0.000 3.863 7 R HA 0.404 4.744 4.340 0.000 0.000 0.304 7 R C 0.769 177.063 176.300 -0.010 0.000 1.485 7 R CA -0.287 55.806 56.100 -0.012 0.000 1.355 7 R CB 0.513 30.807 30.300 -0.010 0.000 1.457 7 R HN 0.542 nan 8.270 nan 0.000 0.669 8 G N 0.054 108.848 108.800 -0.010 0.000 2.389 8 G HA2 0.334 4.294 3.960 0.000 0.000 0.328 8 G HA3 0.334 4.294 3.960 0.000 0.000 0.328 8 G C 0.735 175.632 174.900 -0.005 0.000 1.133 8 G CA -0.667 44.429 45.100 -0.008 0.000 0.891 8 G HN 0.165 nan 8.290 nan 0.000 0.485 9 I N 0.483 121.051 120.570 -0.003 0.000 2.676 9 I HA 0.046 4.216 4.170 0.000 0.000 0.259 9 I C 2.378 178.495 176.117 -0.001 0.000 1.194 9 I CA 0.555 61.853 61.300 -0.002 0.000 1.473 9 I CB -0.444 37.555 38.000 -0.002 0.000 1.096 9 I HN 0.428 nan 8.210 nan 0.000 0.443 10 R N 1.265 121.764 120.500 -0.001 0.000 2.280 10 R HA 0.382 4.722 4.340 0.000 0.000 0.195 10 R C 0.798 177.099 176.300 0.000 0.000 0.935 10 R CA 0.684 56.784 56.100 -0.000 0.000 1.033 10 R CB 0.096 30.396 30.300 -0.001 0.000 0.964 10 R HN 0.334 nan 8.270 nan 0.000 0.489 11 A N 0.950 123.769 122.820 -0.002 0.000 3.249 11 A HA 0.400 4.720 4.320 0.000 0.000 0.297 11 A C 1.099 178.684 177.584 0.001 0.000 1.302 11 A CA -0.331 51.705 52.037 -0.002 0.000 1.074 11 A CB 0.125 19.119 19.000 -0.008 0.000 1.132 11 A HN 0.284 nan 8.150 nan 0.000 0.575 12 G N 0.583 109.386 108.800 0.005 0.000 2.437 12 G HA2 -0.108 3.852 3.960 0.000 0.000 0.212 12 G HA3 -0.108 3.852 3.960 0.000 0.000 0.212 12 G C 1.570 176.480 174.900 0.016 0.000 1.174 12 G CA 0.654 45.759 45.100 0.009 0.000 0.811 12 G HN 0.670 nan 8.290 nan 0.000 0.537 13 R N 0.905 121.415 120.500 0.016 0.000 2.133 13 R HA -0.245 4.095 4.340 0.000 0.000 0.245 13 R C 2.372 178.691 176.300 0.031 0.000 1.137 13 R CA 2.455 58.569 56.100 0.023 0.000 0.947 13 R CB -0.412 29.900 30.300 0.020 0.000 0.865 13 R HN 0.287 nan 8.270 nan 0.000 0.437 14 K N 0.817 121.231 120.400 0.023 0.000 2.000 14 K HA -0.157 4.163 4.320 0.000 0.000 0.218 14 K C 2.139 178.768 176.600 0.048 0.000 1.053 14 K CA 2.407 58.708 56.287 0.024 0.000 0.946 14 K CB -0.655 31.842 32.500 -0.004 0.000 0.723 14 K HN 0.394 nan 8.250 nan 0.000 0.446 15 L N 0.143 121.387 121.223 0.035 0.000 2.043 15 L HA -0.223 4.117 4.340 0.000 0.000 0.212 15 L C 2.619 179.545 176.870 0.093 0.000 1.075 15 L CA 1.460 56.339 54.840 0.065 0.000 0.752 15 L CB -0.999 41.081 42.059 0.036 0.000 0.891 15 L HN 0.427 nan 8.230 nan 0.000 0.432 16 A N 0.364 123.220 122.820 0.059 0.000 1.851 16 A HA -0.270 4.050 4.320 0.000 0.000 0.216 16 A C 2.388 180.009 177.584 0.062 0.000 1.195 16 A CA 2.029 54.093 52.037 0.046 0.000 0.622 16 A CB -0.565 18.455 19.000 0.033 0.000 0.831 16 A HN 0.264 nan 8.150 nan 0.000 0.444 17 R N -0.834 119.713 120.500 0.079 0.000 2.105 17 R HA -0.176 4.164 4.340 0.000 0.000 0.239 17 R C 2.041 178.414 176.300 0.122 0.000 1.135 17 R CA 2.190 58.346 56.100 0.093 0.000 0.967 17 R CB -1.047 29.307 30.300 0.091 0.000 0.861 17 R HN 0.767 nan 8.270 nan 0.000 0.442 18 H N -0.070 119.018 119.070 0.030 0.000 2.319 18 H HA -0.012 4.544 4.556 0.000 0.000 0.299 18 H C 1.852 177.191 175.328 0.020 0.000 1.092 18 H CA 2.004 58.069 56.048 0.029 0.000 1.302 18 H CB 0.066 29.838 29.762 0.016 0.000 1.373 18 H HN -0.023 nan 8.280 nan 0.000 0.497 19 R N 0.844 121.331 120.500 -0.022 0.000 2.081 19 R HA -0.067 4.273 4.340 0.000 0.000 0.235 19 R C 2.252 178.469 176.300 -0.138 0.000 1.131 19 R CA 1.359 57.387 56.100 -0.121 0.000 0.960 19 R CB -0.224 30.033 30.300 -0.071 0.000 0.856 19 R HN 0.446 nan 8.270 nan 0.000 0.436 20 K N 0.116 120.483 120.400 -0.056 0.000 2.147 20 K HA -0.148 4.172 4.320 0.000 0.000 0.205 20 K C 1.519 178.150 176.600 0.051 0.000 1.049 20 K CA 1.774 58.045 56.287 -0.027 0.000 0.936 20 K CB -0.050 32.483 32.500 0.055 0.000 0.722 20 K HN 0.166 nan 8.250 nan 0.000 0.446 21 D N 0.388 120.842 120.400 0.089 0.000 2.113 21 D HA -0.094 4.546 4.640 0.000 0.000 0.206 21 D C 1.839 178.224 176.300 0.142 0.000 0.979 21 D CA 0.731 54.855 54.000 0.208 0.000 0.862 21 D CB -0.100 40.777 40.800 0.129 0.000 1.013 21 D HN -0.060 nan 8.370 nan 0.000 0.455 22 Q N 0.289 120.032 119.800 -0.096 0.000 2.449 22 Q HA -0.164 4.176 4.340 0.000 0.000 0.214 22 Q C 1.839 177.788 176.000 -0.086 0.000 0.986 22 Q CA 0.709 56.430 55.803 -0.138 0.000 0.893 22 Q CB -0.167 28.342 28.738 -0.383 0.000 0.940 22 Q HN 0.249 nan 8.270 nan 0.000 0.477 23 R N -1.055 119.364 120.500 -0.134 0.000 2.236 23 R HA -0.091 4.249 4.340 0.000 0.000 0.208 23 R C 1.352 177.574 176.300 -0.129 0.000 1.036 23 R CA 0.399 56.301 56.100 -0.330 0.000 1.001 23 R CB -0.037 29.842 30.300 -0.703 0.000 0.896 23 R HN 0.236 nan 8.270 nan 0.000 0.464 24 W N 0.028 121.461 121.300 0.223 0.000 2.611 24 W HA 0.003 4.663 4.660 0.000 0.000 0.251 24 W C 1.839 178.480 176.519 0.204 0.000 1.265 24 W CA 0.670 58.231 57.345 0.361 0.000 1.295 24 W CB 0.130 29.705 29.460 0.191 0.000 1.129 24 W HN 0.162 nan 8.180 nan 0.000 0.630 25 A N -0.542 122.449 122.820 0.285 0.000 2.239 25 A HA -0.092 4.228 4.320 0.000 0.000 0.209 25 A C 0.648 178.312 177.584 0.134 0.000 1.171 25 A CA 0.731 52.870 52.037 0.169 0.000 0.768 25 A CB -0.449 18.603 19.000 0.087 0.000 0.790 25 A HN 0.028 nan 8.150 nan 0.000 0.478 26 D N -0.711 119.787 120.400 0.163 0.000 2.232 26 D HA 0.217 4.857 4.640 0.000 0.000 0.242 26 D C 0.358 176.762 176.300 0.173 0.000 1.093 26 D CA -0.338 53.733 54.000 0.119 0.000 0.845 26 D CB 0.781 41.610 40.800 0.049 0.000 1.124 26 D HN 0.155 nan 8.370 nan 0.000 0.467 27 N N 2.360 121.123 118.700 0.104 0.000 2.171 27 N HA -0.125 4.615 4.740 0.000 0.000 0.184 27 N C 0.896 176.450 175.510 0.072 0.000 1.021 27 N CA 0.820 53.922 53.050 0.087 0.000 0.854 27 N CB 0.129 38.645 38.487 0.048 0.000 0.994 27 N HN 0.457 nan 8.380 nan 0.000 0.426 28 D N 0.295 120.729 120.400 0.058 0.000 2.158 28 D HA -0.191 4.449 4.640 0.000 0.000 0.197 28 D C 1.591 177.940 176.300 0.080 0.000 0.995 28 D CA 0.834 54.857 54.000 0.038 0.000 0.846 28 D CB -0.417 40.394 40.800 0.019 0.000 0.941 28 D HN 0.224 nan 8.370 nan 0.000 0.456 29 F N 2.120 122.023 119.950 -0.077 0.000 2.053 29 F HA -0.129 4.398 4.527 0.000 0.000 0.292 29 F C 2.068 177.806 175.800 -0.103 0.000 1.125 29 F CA 1.308 59.228 58.000 -0.133 0.000 1.193 29 F CB -0.795 38.086 39.000 -0.199 0.000 0.996 29 F HN -0.192 nan 8.300 nan 0.000 0.470 30 N N 0.615 119.279 118.700 -0.060 0.000 2.247 30 N HA -0.255 4.485 4.740 0.000 0.000 0.189 30 N C 1.843 177.350 175.510 -0.005 0.000 1.009 30 N CA 1.626 54.673 53.050 -0.005 0.000 0.872 30 N CB -0.331 38.288 38.487 0.218 0.000 0.980 30 N HN 0.481 nan 8.380 nan 0.000 0.436 31 K N 0.265 120.654 120.400 -0.018 0.000 1.967 31 K HA -0.145 4.175 4.320 0.000 0.000 0.212 31 K C 2.187 178.753 176.600 -0.057 0.000 1.044 31 K CA 1.445 57.717 56.287 -0.024 0.000 0.942 31 K CB -0.188 32.295 32.500 -0.027 0.000 0.726 31 K HN 0.285 nan 8.250 nan 0.000 0.440 32 R N 0.784 121.235 120.500 -0.082 0.000 2.148 32 R HA -0.067 4.273 4.340 0.000 0.000 0.227 32 R C 2.260 178.516 176.300 -0.073 0.000 1.103 32 R CA 1.205 57.251 56.100 -0.090 0.000 0.983 32 R CB -0.644 29.610 30.300 -0.076 0.000 0.874 32 R HN 0.235 nan 8.270 nan 0.000 0.451 33 L N 0.736 121.862 121.223 -0.161 0.000 2.141 33 L HA 0.026 4.366 4.340 0.000 0.000 0.209 33 L C 1.067 177.942 176.870 0.008 0.000 1.094 33 L CA 0.916 55.645 54.840 -0.184 0.000 0.763 33 L CB 0.068 41.761 42.059 -0.610 0.000 0.908 33 L HN 0.290 nan 8.230 nan 0.000 0.437 34 L N 0.459 121.706 121.223 0.039 0.000 2.923 34 L HA 0.216 4.556 4.340 0.000 0.000 0.231 34 L C 1.003 177.929 176.870 0.093 0.000 1.300 34 L CA -0.405 54.486 54.840 0.085 0.000 1.184 34 L CB -0.317 41.790 42.059 0.080 0.000 1.511 34 L HN 0.219 nan 8.230 nan 0.000 0.448 35 G N 0.612 109.501 108.800 0.147 0.000 2.270 35 G HA2 -0.354 3.606 3.960 0.000 0.000 0.270 35 G HA3 -0.354 3.606 3.960 0.000 0.000 0.270 35 G C 1.152 176.164 174.900 0.186 0.000 0.795 35 G CA 1.159 46.434 45.100 0.291 0.000 1.025 35 G HN 0.579 nan 8.290 nan 0.000 0.457 36 S N -0.482 115.241 115.700 0.039 0.000 2.395 36 S HA -0.032 4.438 4.470 0.000 0.000 0.225 36 S C 2.330 176.901 174.600 -0.048 0.000 1.027 36 S CA 1.174 59.382 58.200 0.013 0.000 0.965 36 S CB -0.172 63.023 63.200 -0.008 0.000 0.812 36 S HN 0.673 nan 8.310 nan 0.000 0.482 37 R N -0.593 119.782 120.500 -0.210 0.000 2.127 37 R HA -0.125 4.215 4.340 0.000 0.000 0.238 37 R C 1.633 177.758 176.300 -0.291 0.000 1.134 37 R CA 1.865 57.759 56.100 -0.343 0.000 0.975 37 R CB -0.391 29.544 30.300 -0.608 0.000 0.865 37 R HN 0.609 nan 8.270 nan 0.000 0.447 38 W N -0.019 121.299 121.300 0.031 0.000 2.595 38 W HA 0.045 4.705 4.660 0.000 0.000 0.257 38 W C 2.031 178.577 176.519 0.045 0.000 1.267 38 W CA 0.047 57.414 57.345 0.037 0.000 1.300 38 W CB 0.158 29.634 29.460 0.026 0.000 1.120 38 W HN 0.022 nan 8.180 nan 0.000 0.618 39 R N 0.672 121.302 120.500 0.216 0.000 2.280 39 R HA 0.011 4.351 4.340 0.000 0.000 0.195 39 R C 0.741 177.120 176.300 0.132 0.000 0.935 39 R CA 0.253 56.448 56.100 0.159 0.000 1.033 39 R CB -0.555 29.817 30.300 0.121 0.000 0.964 39 R HN 0.224 nan 8.270 nan 0.000 0.489 40 N N 1.566 120.338 118.700 0.120 0.000 2.260 40 N HA -0.022 4.718 4.740 0.000 0.000 0.230 40 N C -1.624 174.007 175.510 0.202 0.000 1.323 40 N CA -0.976 52.158 53.050 0.140 0.000 0.897 40 N CB -0.102 38.449 38.487 0.107 0.000 1.146 40 N HN -0.259 nan 8.380 nan 0.000 0.460 41 P HA -0.161 nan 4.420 nan 0.000 0.217 41 P C 0.502 177.994 177.300 0.320 0.000 1.148 41 P CA 1.425 64.704 63.100 0.299 0.000 0.828 41 P CB -0.071 31.871 31.700 0.404 0.000 0.783 42 F N -1.404 118.549 119.950 0.004 0.000 2.743 42 F HA 0.303 4.830 4.527 0.000 0.000 0.297 42 F C 1.473 177.295 175.800 0.036 0.000 1.131 42 F CA -0.027 57.957 58.000 -0.027 0.000 1.426 42 F CB -0.771 38.192 39.000 -0.062 0.000 1.116 42 F HN -0.213 nan 8.300 nan 0.000 0.583 43 M N 0.192 119.945 119.600 0.256 0.000 2.347 43 M HA -0.204 4.276 4.480 0.000 0.000 0.198 43 M C 1.190 177.667 176.300 0.294 0.000 0.549 43 M CA 0.641 56.098 55.300 0.262 0.000 0.481 43 M CB -1.744 30.988 32.600 0.221 0.000 1.393 43 M HN 0.457 nan 8.290 nan 0.000 0.905 44 G N -1.201 107.669 108.800 0.116 0.000 2.550 44 G HA2 -0.226 3.734 3.960 0.000 0.000 0.233 44 G HA3 -0.226 3.734 3.960 0.000 0.000 0.233 44 G C 0.464 175.360 174.900 -0.007 0.000 1.170 44 G CA 0.371 45.399 45.100 -0.121 0.000 0.693 44 G HN 1.842 nan 8.290 nan 0.000 0.512 45 A N 0.071 122.977 122.820 0.144 0.000 2.672 45 A HA 0.405 4.725 4.320 0.000 0.000 0.232 45 A C 1.843 179.506 177.584 0.131 0.000 1.121 45 A CA 2.042 54.177 52.037 0.162 0.000 0.829 45 A CB 0.002 19.123 19.000 0.202 0.000 1.027 45 A HN 1.832 nan 8.150 nan 0.000 0.515 46 S N -0.173 115.556 115.700 0.048 0.000 2.441 46 S HA 0.124 4.594 4.470 0.000 0.000 0.224 46 S C 0.705 175.153 174.600 -0.254 0.000 1.043 46 S CA 0.661 58.749 58.200 -0.187 0.000 0.948 46 S CB -0.201 62.824 63.200 -0.292 0.000 0.810 46 S HN 0.801 nan 8.310 nan 0.000 0.504 47 H N -0.431 118.824 119.070 0.308 0.000 2.949 47 H HA 0.779 5.335 4.556 0.000 0.000 0.356 47 H C -0.867 174.448 175.328 -0.022 0.000 1.212 47 H CA -0.389 55.845 56.048 0.311 0.000 1.136 47 H CB 1.633 31.475 29.762 0.133 0.000 1.869 47 H HN 0.319 nan 8.280 nan 0.000 0.556 48 A N 1.415 124.141 122.820 -0.157 0.000 2.517 48 A HA 0.469 4.790 4.320 0.000 0.000 0.297 48 A C -0.792 176.621 177.584 -0.285 0.000 1.050 48 A CA -0.819 50.909 52.037 -0.515 0.000 0.694 48 A CB 1.774 19.944 19.000 -1.384 0.000 1.277 48 A HN 0.536 nan 8.150 nan 0.000 0.400 49 K N 0.257 120.537 120.400 -0.201 0.000 2.098 49 K HA 0.710 5.030 4.320 0.000 0.000 0.257 49 K C 0.277 176.796 176.600 -0.134 0.000 0.999 49 K CA 0.097 56.310 56.287 -0.123 0.000 0.924 49 K CB 1.768 34.219 32.500 -0.081 0.000 1.028 49 K HN 1.078 nan 8.250 nan 0.000 0.466 50 G N 0.591 109.340 108.800 -0.084 0.000 2.506 50 G HA2 0.425 4.385 3.960 0.000 0.000 0.292 50 G HA3 0.425 4.385 3.960 0.000 0.000 0.292 50 G C -1.759 173.121 174.900 -0.033 0.000 1.425 50 G CA -0.937 44.123 45.100 -0.068 0.000 0.788 50 G HN 0.376 nan 8.290 nan 0.000 0.490 51 L N 0.435 121.645 121.223 -0.022 0.000 2.329 51 L HA 0.562 4.902 4.340 0.000 0.000 0.279 51 L C 0.211 177.083 176.870 0.003 0.000 1.014 51 L CA -1.276 53.559 54.840 -0.008 0.000 0.814 51 L CB 1.944 43.999 42.059 -0.008 0.000 1.257 51 L HN 0.239 nan 8.230 nan 0.000 0.424 52 V N 2.376 122.296 119.914 0.009 0.000 2.450 52 V HA -0.045 4.075 4.120 0.000 0.000 0.281 52 V C 1.227 177.331 176.094 0.015 0.000 1.019 52 V CA 0.541 62.851 62.300 0.017 0.000 1.062 52 V CB 0.778 32.612 31.823 0.019 0.000 0.979 52 V HN 0.923 nan 8.190 nan 0.000 0.477 53 T N 4.522 119.088 114.554 0.019 0.000 3.043 53 T HA 0.066 4.416 4.350 0.000 0.000 0.263 53 T C 0.412 175.122 174.700 0.016 0.000 1.094 53 T CA 0.932 63.043 62.100 0.017 0.000 1.127 53 T CB -0.204 68.677 68.868 0.022 0.000 0.905 53 T HN 0.978 nan 8.240 nan 0.000 0.490 54 E N 0.289 120.499 120.200 0.017 0.000 2.565 54 E HA 0.072 4.422 4.350 0.000 0.000 0.289 54 E C -1.792 174.814 176.600 0.010 0.000 1.182 54 E CA -1.113 55.294 56.400 0.012 0.000 0.932 54 E CB 0.543 30.250 29.700 0.012 0.000 1.145 54 E HN -0.004 nan 8.360 nan 0.000 0.440 55 K N 3.589 123.990 120.400 0.001 0.000 2.262 55 K HA 0.559 4.879 4.320 0.000 0.000 0.282 55 K C -0.532 176.061 176.600 -0.011 0.000 1.066 55 K CA -0.414 55.868 56.287 -0.009 0.000 0.901 55 K CB 0.853 33.340 32.500 -0.021 0.000 1.089 55 K HN 0.539 nan 8.250 nan 0.000 0.476 56 I N 0.984 121.548 120.570 -0.010 0.000 2.910 56 I HA 0.461 4.631 4.170 0.000 0.000 0.310 56 I C 0.243 176.350 176.117 -0.018 0.000 1.043 56 I CA -1.275 60.021 61.300 -0.007 0.000 1.053 56 I CB 2.452 40.456 38.000 0.007 0.000 1.242 56 I HN 0.779 nan 8.210 nan 0.000 0.452 57 G N 3.674 112.465 108.800 -0.014 0.000 2.448 57 G HA2 0.785 4.745 3.960 0.000 0.000 0.324 57 G HA3 0.785 4.745 3.960 0.000 0.000 0.324 57 G C -1.085 173.814 174.900 -0.001 0.000 1.203 57 G CA -0.421 44.667 45.100 -0.020 0.000 0.954 57 G HN 0.391 nan 8.290 nan 0.000 0.480 58 I N 0.649 121.225 120.570 0.009 0.000 2.689 58 I HA 0.311 4.481 4.170 0.000 0.000 0.299 58 I C -0.041 176.093 176.117 0.029 0.000 1.059 58 I CA -0.907 60.408 61.300 0.025 0.000 1.055 58 I CB 2.462 40.488 38.000 0.044 0.000 1.243 58 I HN 0.653 nan 8.210 nan 0.000 0.425 59 E N 3.883 124.097 120.200 0.023 0.000 2.301 59 E HA 0.256 4.606 4.350 0.000 0.000 0.275 59 E C -0.534 176.081 176.600 0.024 0.000 1.030 59 E CA -0.398 56.014 56.400 0.020 0.000 0.852 59 E CB 1.809 31.516 29.700 0.011 0.000 1.060 59 E HN 0.434 nan 8.360 nan 0.000 0.401 60 S N 1.552 117.266 115.700 0.024 0.000 2.600 60 S HA 0.116 4.586 4.470 0.000 0.000 0.265 60 S C 0.073 174.678 174.600 0.008 0.000 1.325 60 S CA -0.304 57.909 58.200 0.022 0.000 1.002 60 S CB 0.572 63.785 63.200 0.022 0.000 0.921 60 S HN 0.495 nan 8.310 nan 0.000 0.554 61 K N 0.676 121.076 120.400 0.000 0.000 2.720 61 K HA 0.305 4.625 4.320 0.000 0.000 0.281 61 K C 1.405 178.000 176.600 -0.008 0.000 1.019 61 K CA -0.941 55.342 56.287 -0.008 0.000 1.088 61 K CB -0.176 32.314 32.500 -0.017 0.000 1.449 61 K HN 0.534 nan 8.250 nan 0.000 0.542 62 Q N 0.556 120.349 119.800 -0.012 0.000 2.576 62 Q HA -0.248 4.092 4.340 0.000 0.000 0.496 62 Q C -0.879 175.117 176.000 -0.007 0.000 0.617 62 Q CA 2.484 58.281 55.803 -0.011 0.000 0.986 62 Q CB -1.918 26.811 28.738 -0.014 0.000 1.433 62 Q HN 0.607 nan 8.270 nan 0.000 0.999 63 P HA 0.017 nan 4.420 nan 0.000 0.242 63 P C -0.341 176.958 177.300 -0.002 0.000 1.197 63 P CA 0.588 63.685 63.100 -0.005 0.000 0.765 63 P CB 0.165 31.862 31.700 -0.005 0.000 0.936 64 N N -0.009 118.690 118.700 -0.001 0.000 2.417 64 N HA 0.268 5.008 4.740 0.000 0.000 0.300 64 N C -0.787 174.727 175.510 0.005 0.000 1.102 64 N CA -0.275 52.777 53.050 0.003 0.000 0.886 64 N CB 1.729 40.218 38.487 0.004 0.000 1.203 64 N HN -0.164 nan 8.380 nan 0.000 0.496 65 S N 0.227 115.932 115.700 0.008 0.000 2.779 65 S HA 0.787 5.257 4.470 0.000 0.000 0.293 65 S C -1.454 173.153 174.600 0.013 0.000 1.150 65 S CA -0.471 57.734 58.200 0.009 0.000 1.057 65 S CB 0.051 63.254 63.200 0.006 0.000 1.021 65 S HN 0.760 nan 8.310 nan 0.000 0.485 66 A N 3.437 126.268 122.820 0.017 0.000 2.597 66 A HA 0.640 4.960 4.320 0.000 0.000 0.292 66 A C -1.417 176.180 177.584 0.022 0.000 1.057 66 A CA -0.588 51.462 52.037 0.021 0.000 0.674 66 A CB 1.158 20.176 19.000 0.030 0.000 1.278 66 A HN 0.749 nan 8.150 nan 0.000 0.416 67 V N 3.573 123.495 119.914 0.013 0.000 2.339 67 V HA 0.307 4.427 4.120 0.000 0.000 0.261 67 V C 0.106 176.198 176.094 -0.002 0.000 1.058 67 V CA -0.468 61.834 62.300 0.003 0.000 0.897 67 V CB 0.225 32.042 31.823 -0.010 0.000 1.052 67 V HN 0.732 nan 8.190 nan 0.000 0.480 68 R N 4.116 124.625 120.500 0.015 0.000 2.459 68 R HA 0.422 4.762 4.340 0.000 0.000 0.281 68 R C 0.014 176.245 176.300 -0.115 0.000 1.050 68 R CA -0.478 55.623 56.100 0.001 0.000 1.055 68 R CB 0.922 31.313 30.300 0.153 0.000 1.045 68 R HN 0.592 nan 8.270 nan 0.000 0.495 69 K N 1.701 121.919 120.400 -0.303 0.000 2.201 69 K HA 0.439 4.759 4.320 0.000 0.000 0.278 69 K C -0.504 175.880 176.600 -0.360 0.000 1.027 69 K CA -0.378 55.723 56.287 -0.309 0.000 0.909 69 K CB 0.828 33.116 32.500 -0.353 0.000 1.062 69 K HN 0.488 nan 8.250 nan 0.000 0.465 70 C N 1.508 120.707 119.300 -0.169 0.000 2.985 70 C HA 0.497 4.957 4.460 0.000 0.000 0.314 70 C C -0.520 174.453 174.990 -0.028 0.000 1.215 70 C CA -0.986 57.985 59.018 -0.078 0.000 1.414 70 C CB 1.607 29.350 27.740 0.004 0.000 1.842 70 C HN 0.573 nan 8.230 nan 0.000 0.477 71 V N 1.836 121.759 119.914 0.016 0.000 2.604 71 V HA 0.570 4.690 4.120 0.000 0.000 0.305 71 V C -0.065 176.065 176.094 0.061 0.000 1.043 71 V CA -0.595 61.722 62.300 0.029 0.000 0.888 71 V CB 1.805 33.646 31.823 0.029 0.000 0.995 71 V HN 0.845 nan 8.190 nan 0.000 0.429 72 R N 3.267 123.797 120.500 0.050 0.000 2.196 72 R HA 0.635 4.975 4.340 0.000 0.000 0.340 72 R C -1.158 175.175 176.300 0.056 0.000 1.043 72 R CA -0.153 55.985 56.100 0.063 0.000 0.883 72 R CB 0.943 31.272 30.300 0.048 0.000 1.078 72 R HN 0.596 nan 8.270 nan 0.000 0.462 73 V N 5.292 125.247 119.914 0.069 0.000 2.850 73 V HA 0.389 4.509 4.120 0.000 0.000 0.315 73 V C -0.654 175.456 176.094 0.028 0.000 1.064 73 V CA -1.085 61.240 62.300 0.042 0.000 0.979 73 V CB 1.713 33.559 31.823 0.038 0.000 1.039 73 V HN 0.622 nan 8.190 nan 0.000 0.452 74 L N 4.118 125.343 121.223 0.003 0.000 2.295 74 L HA 0.548 4.888 4.340 0.000 0.000 0.281 74 L C -0.501 176.344 176.870 -0.042 0.000 1.018 74 L CA 0.141 54.976 54.840 -0.008 0.000 0.841 74 L CB 0.656 42.712 42.059 -0.004 0.000 1.218 74 L HN 0.522 nan 8.230 nan 0.000 0.424 75 L N 4.865 126.048 121.223 -0.067 0.000 2.461 75 L HA 0.277 4.618 4.340 0.000 0.000 0.272 75 L C 1.384 178.197 176.870 -0.093 0.000 1.197 75 L CA -0.648 54.114 54.840 -0.129 0.000 0.836 75 L CB 0.271 42.215 42.059 -0.191 0.000 1.105 75 L HN 0.690 nan 8.230 nan 0.000 0.477 76 R N 2.047 122.484 120.500 -0.104 0.000 2.155 76 R HA -0.141 4.199 4.340 0.000 0.000 0.215 76 R C 1.857 178.125 176.300 -0.054 0.000 1.123 76 R CA 1.441 57.500 56.100 -0.070 0.000 0.882 76 R CB -0.571 29.689 30.300 -0.067 0.000 0.789 76 R HN 0.455 nan 8.270 nan 0.000 0.452 77 K N 0.622 120.988 120.400 -0.056 0.000 2.211 77 K HA -0.101 4.219 4.320 0.000 0.000 0.203 77 K C 1.771 178.354 176.600 -0.028 0.000 1.050 77 K CA 1.482 57.748 56.287 -0.036 0.000 0.945 77 K CB -0.216 32.266 32.500 -0.029 0.000 0.732 77 K HN 0.125 nan 8.250 nan 0.000 0.451 78 N N -0.197 118.477 118.700 -0.043 0.000 2.109 78 N HA -0.090 4.650 4.740 0.000 0.000 0.188 78 N C -0.616 174.888 175.510 -0.010 0.000 1.034 78 N CA 1.524 54.562 53.050 -0.021 0.000 0.846 78 N CB 0.176 38.640 38.487 -0.039 0.000 1.010 78 N HN 0.079 nan 8.380 nan 0.000 0.425 79 S N -0.496 115.190 115.700 -0.023 0.000 3.978 79 S HA -0.090 4.380 4.470 0.000 0.000 0.402 79 S C -1.184 173.421 174.600 0.008 0.000 0.927 79 S CA 0.265 58.460 58.200 -0.009 0.000 1.197 79 S CB -1.134 62.065 63.200 -0.003 0.000 0.855 79 S HN 0.393 nan 8.310 nan 0.000 0.524 80 K N 0.922 121.329 120.400 0.011 0.000 2.395 80 K HA 0.494 4.814 4.320 0.000 0.000 0.247 80 K C -0.100 176.530 176.600 0.050 0.000 0.973 80 K CA -1.172 55.139 56.287 0.041 0.000 0.828 80 K CB 1.368 33.909 32.500 0.069 0.000 1.272 80 K HN 0.319 nan 8.250 nan 0.000 0.439 81 K N 1.050 121.490 120.400 0.067 0.000 2.297 81 K HA 0.408 4.728 4.320 0.000 0.000 0.286 81 K C -0.231 176.443 176.600 0.124 0.000 1.053 81 K CA 0.110 56.443 56.287 0.076 0.000 0.940 81 K CB 0.444 32.983 32.500 0.066 0.000 1.019 81 K HN 0.464 nan 8.250 nan 0.000 0.475 82 I N 2.145 122.798 120.570 0.138 0.000 2.569 82 I HA 0.430 4.600 4.170 0.000 0.000 0.296 82 I C -0.743 175.512 176.117 0.231 0.000 1.028 82 I CA -1.358 60.087 61.300 0.242 0.000 1.082 82 I CB 2.206 40.347 38.000 0.236 0.000 1.264 82 I HN 0.910 nan 8.210 nan 0.000 0.429 83 A N 5.491 128.482 122.820 0.285 0.000 2.253 83 A HA 0.805 5.125 4.320 0.000 0.000 0.316 83 A C -0.477 177.275 177.584 0.280 0.000 1.327 83 A CA -0.358 51.800 52.037 0.201 0.000 0.917 83 A CB 0.553 19.624 19.000 0.118 0.000 1.162 83 A HN 0.726 nan 8.150 nan 0.000 0.535 84 A N 2.562 125.526 122.820 0.240 0.000 2.335 84 A HA 0.628 4.948 4.320 0.000 0.000 0.304 84 A C -0.811 176.908 177.584 0.226 0.000 1.118 84 A CA -0.474 51.732 52.037 0.282 0.000 0.757 84 A CB 0.460 19.617 19.000 0.261 0.000 1.188 84 A HN 1.119 nan 8.150 nan 0.000 0.460 85 F N 3.951 123.958 119.950 0.094 0.000 2.438 85 F HA 0.473 5.000 4.527 0.000 0.000 0.356 85 F C -0.030 175.798 175.800 0.046 0.000 1.099 85 F CA -0.151 57.878 58.000 0.049 0.000 1.185 85 F CB 0.945 39.960 39.000 0.026 0.000 1.115 85 F HN 0.331 nan 8.300 nan 0.000 0.526 86 V N 9.624 129.307 119.914 -0.384 0.000 2.432 86 V HA 0.200 4.320 4.120 0.000 0.000 0.271 86 V C -1.484 174.388 176.094 -0.370 0.000 1.046 86 V CA -1.435 60.721 62.300 -0.240 0.000 0.945 86 V CB 0.408 32.089 31.823 -0.236 0.000 0.992 86 V HN 0.712 nan 8.190 nan 0.000 0.471 87 P HA -0.062 nan 4.420 nan 0.000 0.314 87 P C 0.712 178.010 177.300 -0.003 0.000 1.376 87 P CA -0.116 63.109 63.100 0.209 0.000 0.821 87 P CB 0.282 32.048 31.700 0.110 0.000 1.691 88 M N -1.442 118.098 119.600 -0.101 0.000 2.010 88 M HA -0.237 4.243 4.480 0.000 0.000 0.300 88 M C 1.377 177.568 176.300 -0.181 0.000 0.837 88 M CA 0.913 56.059 55.300 -0.257 0.000 0.877 88 M CB -1.070 31.076 32.600 -0.757 0.000 1.249 88 M HN 0.327 nan 8.290 nan 0.000 0.387 89 D N 1.289 121.641 120.400 -0.081 0.000 2.409 89 D HA -0.216 4.424 4.640 0.000 0.000 0.406 89 D C 1.651 177.949 176.300 -0.003 0.000 1.349 89 D CA 2.918 56.944 54.000 0.042 0.000 1.303 89 D CB -0.452 40.470 40.800 0.205 0.000 1.900 89 D HN 0.869 nan 8.370 nan 0.000 0.612 90 G N -1.192 107.642 108.800 0.057 0.000 2.535 90 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 90 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 90 G C 1.717 176.425 174.900 -0.321 0.000 1.122 90 G CA 0.903 45.930 45.100 -0.123 0.000 0.769 90 G HN 0.511 nan 8.290 nan 0.000 0.549 91 C N 0.047 119.210 119.300 -0.228 0.000 2.260 91 C HA -0.265 4.195 4.460 0.000 0.000 0.258 91 C C 2.610 177.416 174.990 -0.306 0.000 1.091 91 C CA 1.239 60.106 59.018 -0.253 0.000 1.816 91 C CB -1.195 26.468 27.740 -0.130 0.000 1.941 91 C HN 0.471 nan 8.230 nan 0.000 0.412 92 L N 2.074 123.164 121.223 -0.222 0.000 2.351 92 L HA -0.114 4.226 4.340 0.000 0.000 0.220 92 L C 1.747 178.517 176.870 -0.167 0.000 1.127 92 L CA 1.757 56.502 54.840 -0.160 0.000 0.786 92 L CB -1.215 40.759 42.059 -0.141 0.000 0.914 92 L HN 0.404 nan 8.230 nan 0.000 0.443 93 N N -1.092 117.422 118.700 -0.310 0.000 2.573 93 N HA -0.117 4.623 4.740 0.000 0.000 0.187 93 N C 1.216 176.665 175.510 -0.103 0.000 1.107 93 N CA 0.905 53.800 53.050 -0.259 0.000 0.918 93 N CB -0.100 38.185 38.487 -0.337 0.000 0.966 93 N HN 0.369 nan 8.380 nan 0.000 0.448 94 F N 0.401 120.362 119.950 0.019 0.000 2.559 94 F HA 0.285 4.813 4.527 0.000 0.000 0.286 94 F C 0.980 176.786 175.800 0.011 0.000 1.108 94 F CA -0.569 57.443 58.000 0.019 0.000 1.436 94 F CB -0.646 38.373 39.000 0.033 0.000 1.130 94 F HN -0.163 nan 8.300 nan 0.000 0.584 95 L N 1.493 122.815 121.223 0.166 0.000 2.565 95 L HA 0.305 4.645 4.340 0.000 0.000 0.275 95 L C 0.407 177.315 176.870 0.062 0.000 1.137 95 L CA -0.502 54.394 54.840 0.093 0.000 0.915 95 L CB -0.284 41.804 42.059 0.048 0.000 1.232 95 L HN -0.004 nan 8.230 nan 0.000 0.473 96 A N 3.785 126.642 122.820 0.062 0.000 2.306 96 A HA 0.300 4.620 4.320 0.000 0.000 0.314 96 A C 0.058 177.660 177.584 0.029 0.000 1.164 96 A CA -0.586 51.477 52.037 0.043 0.000 0.822 96 A CB 0.602 19.628 19.000 0.043 0.000 1.130 96 A HN 0.714 nan 8.150 nan 0.000 0.496 97 E N 1.290 121.502 120.200 0.021 0.000 2.417 97 E HA 0.065 4.415 4.350 0.000 0.000 0.261 97 E C 0.255 176.864 176.600 0.014 0.000 1.000 97 E CA 0.835 57.244 56.400 0.016 0.000 0.919 97 E CB -0.179 29.528 29.700 0.012 0.000 0.955 97 E HN 0.796 nan 8.360 nan 0.000 0.455 98 N N 2.209 120.917 118.700 0.013 0.000 2.997 98 N HA -0.156 4.584 4.740 0.000 0.000 0.214 98 N C -0.903 174.612 175.510 0.008 0.000 0.904 98 N CA 0.451 53.507 53.050 0.009 0.000 1.021 98 N CB -0.525 37.967 38.487 0.007 0.000 1.040 98 N HN 0.526 nan 8.380 nan 0.000 0.573 99 D N 1.483 121.891 120.400 0.013 0.000 2.384 99 D HA 0.126 4.766 4.640 0.000 0.000 0.244 99 D C 0.384 176.688 176.300 0.007 0.000 1.251 99 D CA 0.499 54.506 54.000 0.012 0.000 0.961 99 D CB 0.539 41.352 40.800 0.022 0.000 1.116 99 D HN 0.124 nan 8.370 nan 0.000 0.484 100 E N -0.065 120.137 120.200 0.003 0.000 2.197 100 E HA 0.394 4.744 4.350 0.000 0.000 0.281 100 E C -0.986 175.614 176.600 -0.001 0.000 0.995 100 E CA -0.559 55.838 56.400 -0.005 0.000 0.808 100 E CB 1.415 31.108 29.700 -0.012 0.000 1.093 100 E HN 0.037 nan 8.360 nan 0.000 0.394 101 V N 4.040 123.951 119.914 -0.005 0.000 2.823 101 V HA 0.319 4.439 4.120 0.000 0.000 0.312 101 V C -0.910 175.177 176.094 -0.012 0.000 1.072 101 V CA -0.953 61.349 62.300 0.004 0.000 0.937 101 V CB 1.899 33.734 31.823 0.021 0.000 1.013 101 V HN 0.486 nan 8.190 nan 0.000 0.430 102 L N 5.395 126.615 121.223 -0.005 0.000 2.298 102 L HA 0.717 5.057 4.340 0.000 0.000 0.284 102 L C -0.297 176.598 176.870 0.041 0.000 1.013 102 L CA -0.140 54.690 54.840 -0.016 0.000 0.824 102 L CB 1.468 43.493 42.059 -0.057 0.000 1.221 102 L HN 0.593 nan 8.230 nan 0.000 0.418 103 V N 2.303 122.273 119.914 0.094 0.000 2.715 103 V HA 1.065 5.185 4.120 0.000 0.000 0.310 103 V C -0.184 176.189 176.094 0.466 0.000 1.054 103 V CA -0.444 61.995 62.300 0.231 0.000 0.928 103 V CB 1.204 33.150 31.823 0.205 0.000 1.007 103 V HN 0.961 nan 8.190 nan 0.000 0.437 104 A N 2.187 125.255 122.820 0.414 0.000 2.527 104 A HA 0.985 5.305 4.320 0.000 0.000 0.293 104 A C 0.193 177.924 177.584 0.245 0.000 1.117 104 A CA -0.279 51.974 52.037 0.360 0.000 0.723 104 A CB 1.357 20.635 19.000 0.464 0.000 1.313 104 A HN 1.804 nan 8.150 nan 0.000 0.411 105 G N -0.750 108.107 108.800 0.094 0.000 2.621 105 G HA2 0.542 4.502 3.960 0.000 0.000 0.271 105 G HA3 0.542 4.502 3.960 0.000 0.000 0.271 105 G C -0.439 174.479 174.900 0.030 0.000 1.236 105 G CA -0.558 44.601 45.100 0.097 0.000 0.958 105 G HN 0.912 nan 8.290 nan 0.000 0.512 106 L N -0.107 121.089 121.223 -0.045 0.000 2.333 106 L HA 0.580 4.920 4.340 0.000 0.000 0.280 106 L C 0.815 177.634 176.870 -0.086 0.000 1.004 106 L CA -0.799 54.001 54.840 -0.067 0.000 0.820 106 L CB 1.247 43.240 42.059 -0.110 0.000 1.247 106 L HN 0.884 nan 8.230 nan 0.000 0.416 107 G N 2.185 110.941 108.800 -0.073 0.000 2.528 107 G HA2 -0.244 3.716 3.960 0.000 0.000 0.231 107 G HA3 -0.244 3.716 3.960 0.000 0.000 0.231 107 G C 0.317 175.157 174.900 -0.100 0.000 0.143 107 G CA 0.264 45.317 45.100 -0.080 0.000 1.122 107 G HN 0.969 nan 8.290 nan 0.000 0.525 108 R N 0.243 120.682 120.500 -0.101 0.000 1.560 108 R HA -0.200 4.140 4.340 0.000 0.000 0.370 108 R C 0.592 176.815 176.300 -0.130 0.000 1.301 108 R CA 1.176 57.204 56.100 -0.119 0.000 1.302 108 R CB -0.288 29.929 30.300 -0.138 0.000 3.629 108 R HN 1.179 nan 8.270 nan 0.000 0.474 109 Q N 2.961 122.686 119.800 -0.126 0.000 2.348 109 Q HA 0.274 4.614 4.340 0.000 0.000 0.280 109 Q C 0.935 176.865 176.000 -0.116 0.000 1.239 109 Q CA 1.827 57.553 55.803 -0.129 0.000 0.967 109 Q CB -0.239 28.427 28.738 -0.120 0.000 1.307 109 Q HN 0.718 nan 8.270 nan 0.000 0.441 110 G N 2.901 111.635 108.800 -0.110 0.000 2.953 110 G HA2 -0.058 3.902 3.960 0.000 0.000 0.109 110 G HA3 -0.058 3.902 3.960 0.000 0.000 0.109 110 G C -0.906 174.030 174.900 0.061 0.000 1.058 110 G CA -0.534 44.547 45.100 -0.032 0.000 1.189 110 G HN 0.649 nan 8.290 nan 0.000 0.428 111 H N 1.751 120.758 119.070 -0.105 0.000 2.683 111 H HA 0.568 5.124 4.556 0.000 0.000 0.339 111 H C 0.753 176.006 175.328 -0.124 0.000 1.081 111 H CA -0.195 55.793 56.048 -0.100 0.000 1.432 111 H CB 1.553 31.268 29.762 -0.079 0.000 1.462 111 H HN 0.619 nan 8.280 nan 0.000 0.557 112 A N 3.212 126.021 122.820 -0.018 0.000 2.259 112 A HA 0.283 4.603 4.320 0.000 0.000 0.278 112 A C 0.220 177.758 177.584 -0.077 0.000 1.107 112 A CA -0.725 51.258 52.037 -0.089 0.000 0.828 112 A CB 0.330 19.263 19.000 -0.111 0.000 1.111 112 A HN 0.527 nan 8.150 nan 0.000 0.498 113 V N 0.980 120.817 119.914 -0.129 0.000 2.814 113 V HA 0.113 4.233 4.120 0.000 0.000 0.307 113 V C 2.075 178.115 176.094 -0.089 0.000 1.089 113 V CA 0.957 63.182 62.300 -0.125 0.000 1.212 113 V CB 0.055 31.755 31.823 -0.205 0.000 0.912 113 V HN 1.209 nan 8.190 nan 0.000 0.497 114 G N 2.502 111.265 108.800 -0.061 0.000 2.656 114 G HA2 -0.370 3.590 3.960 0.000 0.000 0.223 114 G HA3 -0.370 3.590 3.960 0.000 0.000 0.223 114 G C 1.356 176.226 174.900 -0.050 0.000 1.130 114 G CA 1.238 46.310 45.100 -0.047 0.000 0.758 114 G HN 0.909 nan 8.290 nan 0.000 0.608 115 D N 0.152 120.519 120.400 -0.056 0.000 2.084 115 D HA -0.066 4.575 4.640 0.000 0.000 0.196 115 D C 1.220 177.503 176.300 -0.027 0.000 0.985 115 D CA 0.085 54.062 54.000 -0.037 0.000 0.826 115 D CB -0.118 40.663 40.800 -0.032 0.000 0.978 115 D HN 0.153 nan 8.370 nan 0.000 0.456 116 I N 1.958 122.502 120.570 -0.043 0.000 3.045 116 I HA -0.056 4.114 4.170 0.000 0.000 0.288 116 I C -1.017 175.085 176.117 -0.025 0.000 1.238 116 I CA -0.890 60.400 61.300 -0.016 0.000 1.396 116 I CB 0.262 38.238 38.000 -0.041 0.000 1.355 116 I HN 0.076 nan 8.210 nan 0.000 0.601 117 P HA 0.113 nan 4.420 nan 0.000 0.201 117 P C 0.648 177.926 177.300 -0.037 0.000 1.189 117 P CA 0.772 63.858 63.100 -0.022 0.000 0.889 117 P CB 0.368 32.065 31.700 -0.006 0.000 0.725 118 G N 0.041 108.826 108.800 -0.025 0.000 3.690 118 G HA2 0.355 4.315 3.960 0.000 0.000 0.283 118 G HA3 0.355 4.315 3.960 0.000 0.000 0.283 118 G C -0.067 174.802 174.900 -0.053 0.000 1.057 118 G CA 0.004 45.080 45.100 -0.040 0.000 0.821 118 G HN 0.105 nan 8.290 nan 0.000 0.526 119 V N 0.704 120.588 119.914 -0.050 0.000 2.465 119 V HA 0.352 4.472 4.120 0.000 0.000 0.279 119 V C 0.804 176.784 176.094 -0.190 0.000 1.045 119 V CA -0.382 61.881 62.300 -0.061 0.000 0.938 119 V CB 1.354 33.201 31.823 0.041 0.000 0.986 119 V HN 0.383 nan 8.190 nan 0.000 0.467 120 R N 2.770 123.024 120.500 -0.410 0.000 2.535 120 R HA 0.348 4.688 4.340 0.000 0.000 0.323 120 R C -1.012 174.724 176.300 -0.940 0.000 0.979 120 R CA 0.052 55.721 56.100 -0.719 0.000 1.120 120 R CB 0.583 30.309 30.300 -0.956 0.000 1.306 120 R HN 0.534 nan 8.270 nan 0.000 0.540 121 F N 0.551 120.527 119.950 0.043 0.000 2.603 121 F HA 0.458 4.985 4.527 0.000 0.000 0.317 121 F C -0.010 175.867 175.800 0.128 0.000 1.066 121 F CA -1.399 56.644 58.000 0.070 0.000 0.941 121 F CB 1.475 40.557 39.000 0.136 0.000 1.291 121 F HN -0.348 nan 8.300 nan 0.000 0.472 122 K N 0.925 121.543 120.400 0.363 0.000 2.203 122 K HA 0.792 5.112 4.320 0.000 0.000 0.251 122 K C -1.777 174.975 176.600 0.254 0.000 0.944 122 K CA -0.615 55.840 56.287 0.281 0.000 0.829 122 K CB 1.941 34.558 32.500 0.196 0.000 1.125 122 K HN 0.503 nan 8.250 nan 0.000 0.430 123 V N 4.520 124.558 119.914 0.207 0.000 2.370 123 V HA 0.164 4.284 4.120 0.000 0.000 0.283 123 V C 0.493 176.652 176.094 0.108 0.000 1.023 123 V CA -0.489 61.897 62.300 0.143 0.000 0.857 123 V CB 1.402 33.290 31.823 0.108 0.000 0.985 123 V HN 0.744 nan 8.190 nan 0.000 0.443 124 V N 2.488 122.449 119.914 0.078 0.000 3.635 124 V HA 0.197 4.317 4.120 0.000 0.000 0.266 124 V C 0.373 176.484 176.094 0.028 0.000 1.316 124 V CA 0.275 62.603 62.300 0.046 0.000 1.060 124 V CB 0.677 32.506 31.823 0.009 0.000 0.820 124 V HN 0.829 nan 8.190 nan 0.000 0.447 125 C N 0.087 119.402 119.300 0.025 0.000 2.686 125 C HA 0.716 5.176 4.460 0.000 0.000 0.318 125 C C -0.312 174.694 174.990 0.027 0.000 1.160 125 C CA -0.774 58.254 59.018 0.017 0.000 1.396 125 C CB 1.855 29.587 27.740 -0.013 0.000 1.924 125 C HN 0.123 nan 8.230 nan 0.000 0.471 126 V N 3.610 123.543 119.914 0.031 0.000 2.350 126 V HA 0.434 4.554 4.120 0.000 0.000 0.285 126 V C 0.134 176.236 176.094 0.013 0.000 1.014 126 V CA -0.617 61.705 62.300 0.036 0.000 0.831 126 V CB 1.172 33.037 31.823 0.070 0.000 1.000 126 V HN 1.014 nan 8.190 nan 0.000 0.433 127 K N 3.260 123.664 120.400 0.008 0.000 3.069 127 K HA -0.202 4.118 4.320 0.000 0.000 0.267 127 K C 0.886 177.481 176.600 -0.010 0.000 1.082 127 K CA 0.658 56.944 56.287 -0.002 0.000 0.782 127 K CB -1.498 30.999 32.500 -0.004 0.000 1.230 127 K HN 1.643 nan 8.250 nan 0.000 0.488 128 G N 0.435 109.229 108.800 -0.010 0.000 2.298 128 G HA2 -0.259 3.701 3.960 0.000 0.000 0.287 128 G HA3 -0.259 3.701 3.960 0.000 0.000 0.287 128 G C -0.088 174.802 174.900 -0.017 0.000 1.075 128 G CA 0.360 45.451 45.100 -0.016 0.000 0.960 128 G HN 0.424 nan 8.290 nan 0.000 0.502 129 I N 1.131 121.693 120.570 -0.014 0.000 2.531 129 I HA 0.264 4.434 4.170 0.000 0.000 0.283 129 I C 0.807 176.920 176.117 -0.006 0.000 1.083 129 I CA -0.586 60.702 61.300 -0.020 0.000 1.071 129 I CB 1.730 39.707 38.000 -0.039 0.000 1.210 129 I HN 0.380 nan 8.210 nan 0.000 0.450 130 S N 5.552 121.251 115.700 -0.002 0.000 2.599 130 S HA 0.043 4.513 4.470 0.000 0.000 0.303 130 S C 1.171 175.796 174.600 0.042 0.000 1.267 130 S CA -0.197 58.012 58.200 0.015 0.000 1.055 130 S CB 0.786 63.995 63.200 0.015 0.000 0.790 130 S HN 0.621 nan 8.310 nan 0.000 0.500 131 L N 2.955 124.220 121.223 0.070 0.000 1.994 131 L HA -0.122 4.218 4.340 0.000 0.000 0.208 131 L C 2.690 179.660 176.870 0.168 0.000 1.071 131 L CA 1.619 56.538 54.840 0.133 0.000 0.745 131 L CB -0.590 41.545 42.059 0.127 0.000 0.892 131 L HN 0.796 nan 8.230 nan 0.000 0.431 132 L N -0.185 121.114 121.223 0.128 0.000 2.034 132 L HA -0.349 3.991 4.340 0.000 0.000 0.217 132 L C 2.719 179.705 176.870 0.192 0.000 1.077 132 L CA 1.833 56.776 54.840 0.171 0.000 0.769 132 L CB -0.378 41.745 42.059 0.107 0.000 0.890 132 L HN 0.346 nan 8.230 nan 0.000 0.435 133 A N -0.258 122.623 122.820 0.102 0.000 1.908 133 A HA -0.230 4.090 4.320 0.000 0.000 0.218 133 A C 2.075 179.672 177.584 0.021 0.000 1.181 133 A CA 1.901 53.967 52.037 0.050 0.000 0.627 133 A CB -0.744 18.261 19.000 0.008 0.000 0.818 133 A HN 0.552 nan 8.150 nan 0.000 0.445 134 L N -2.318 118.907 121.223 0.003 0.000 2.395 134 L HA -0.026 4.314 4.340 0.000 0.000 0.218 134 L C 2.285 179.215 176.870 0.101 0.000 1.130 134 L CA 0.580 55.298 54.840 -0.203 0.000 0.826 134 L CB -0.353 41.397 42.059 -0.516 0.000 0.941 134 L HN 0.465 nan 8.230 nan 0.000 0.451 135 F N 1.095 121.144 119.950 0.165 0.000 2.367 135 F HA 0.019 4.546 4.527 0.000 0.000 0.298 135 F C 1.055 176.937 175.800 0.137 0.000 1.094 135 F CA 0.561 58.705 58.000 0.240 0.000 1.409 135 F CB 0.174 39.276 39.000 0.170 0.000 1.064 135 F HN -0.170 nan 8.300 nan 0.000 0.528 136 K N -0.043 120.378 120.400 0.035 0.000 2.316 136 K HA 0.314 4.634 4.320 0.000 0.000 0.267 136 K C 1.197 177.761 176.600 -0.060 0.000 1.025 136 K CA 0.057 56.297 56.287 -0.078 0.000 0.896 136 K CB 1.091 33.597 32.500 0.011 0.000 1.124 136 K HN 0.144 nan 8.250 nan 0.000 0.451 137 G N 3.385 112.133 108.800 -0.086 0.000 2.732 137 G HA2 -0.357 3.603 3.960 0.000 0.000 0.222 137 G HA3 -0.357 3.603 3.960 0.000 0.000 0.222 137 G C 0.978 175.849 174.900 -0.048 0.000 1.203 137 G CA 0.901 45.964 45.100 -0.061 0.000 0.780 137 G HN 0.597 nan 8.290 nan 0.000 0.621 138 K N 0.463 120.840 120.400 -0.038 0.000 2.640 138 K HA -0.040 4.280 4.320 0.000 0.000 0.193 138 K C 1.966 178.551 176.600 -0.025 0.000 1.036 138 K CA 0.616 56.887 56.287 -0.028 0.000 0.962 138 K CB 0.075 32.563 32.500 -0.020 0.000 0.791 138 K HN 0.275 nan 8.250 nan 0.000 0.491 139 K N 0.783 121.165 120.400 -0.030 0.000 2.253 139 K HA 0.192 4.512 4.320 0.000 0.000 0.225 139 K C 0.392 176.967 176.600 -0.042 0.000 1.037 139 K CA 0.813 57.084 56.287 -0.026 0.000 0.928 139 K CB 0.369 32.863 32.500 -0.010 0.000 1.057 139 K HN 0.040 nan 8.250 nan 0.000 0.462 140 E N -0.035 120.124 120.200 -0.069 0.000 2.407 140 E HA 0.322 4.672 4.350 0.000 0.000 0.279 140 E C -1.546 174.961 176.600 -0.155 0.000 1.012 140 E CA -0.691 55.655 56.400 -0.090 0.000 0.800 140 E CB 2.967 32.622 29.700 -0.075 0.000 1.276 140 E HN 0.155 nan 8.360 nan 0.000 0.452 141 K N 0.906 121.219 120.400 -0.145 0.000 2.610 141 K HA 0.557 4.877 4.320 0.000 0.000 0.267 141 K C -1.297 175.232 176.600 -0.118 0.000 0.943 141 K CA -0.970 55.203 56.287 -0.190 0.000 0.862 141 K CB 1.999 34.387 32.500 -0.187 0.000 1.376 141 K HN 0.372 nan 8.250 nan 0.000 0.412 142 R N 0.000 120.434 120.500 -0.110 0.000 2.786 142 R HA 0.000 4.340 4.340 0.000 0.000 0.208 142 R CA 0.000 56.064 56.100 -0.060 0.000 0.921 142 R CB 0.000 30.271 30.300 -0.048 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535