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 1vgg_1_C DATA FIRST_RESID 2 DATA SEQUENCE ELKLIPIEKP ENLNVILGQA HFIKTVEDLH EALVTAVPGI RFGLAFSEAS DATA SEQUENCE GKRLVRRSGT DEALVELAVK NLLNLACGHV FLIVLGEGFY PINVLHAVKA DATA SEQUENCE CPEVVRIYAA TANPLKVVVA EEGEQRAILG VXDGFTPLGV EDEAEVAWRK DATA SEQUENCE DLLRRLGYKL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.591 176.600 -0.015 0.000 1.382 2 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 2 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 3 L N 1.555 122.769 121.223 -0.015 0.000 2.322 3 L HA 0.646 4.987 4.340 0.001 0.000 0.279 3 L C -0.157 176.701 176.870 -0.019 0.000 1.036 3 L CA -0.827 54.002 54.840 -0.019 0.000 0.807 3 L CB 1.358 43.407 42.059 -0.018 0.000 1.226 3 L HN 0.537 nan 8.230 nan 0.000 0.433 4 K N 2.285 122.670 120.400 -0.025 0.000 2.482 4 K HA 0.638 4.959 4.320 0.001 0.000 0.257 4 K C -1.668 174.914 176.600 -0.030 0.000 0.969 4 K CA -0.898 55.374 56.287 -0.024 0.000 0.842 4 K CB 2.808 35.293 32.500 -0.024 0.000 1.359 4 K HN 0.186 nan 8.250 nan 0.000 0.441 5 L N 3.020 124.228 121.223 -0.025 0.000 2.342 5 L HA 0.455 4.796 4.340 0.001 0.000 0.276 5 L C -1.537 175.318 176.870 -0.026 0.000 0.997 5 L CA -0.557 54.266 54.840 -0.028 0.000 0.838 5 L CB 1.160 43.208 42.059 -0.019 0.000 1.224 5 L HN 0.474 nan 8.230 nan 0.000 0.416 6 I N 6.825 127.374 120.570 -0.035 0.000 2.330 6 I HA 0.430 4.601 4.170 0.001 0.000 0.289 6 I C -2.248 173.852 176.117 -0.028 0.000 1.001 6 I CA -2.296 58.986 61.300 -0.030 0.000 1.193 6 I CB 1.160 39.138 38.000 -0.037 0.000 1.345 6 I HN 0.394 nan 8.210 nan 0.000 0.461 7 P HA 0.304 nan 4.420 nan 0.000 0.278 7 P C -0.425 176.870 177.300 -0.009 0.000 1.238 7 P CA -0.378 62.716 63.100 -0.010 0.000 0.794 7 P CB 0.996 32.697 31.700 0.003 0.000 0.955 8 I N 1.999 122.564 120.570 -0.009 0.000 2.331 8 I HA 0.193 4.364 4.170 0.001 0.000 0.292 8 I C 0.869 176.992 176.117 0.011 0.000 0.998 8 I CA -0.454 60.845 61.300 -0.002 0.000 1.267 8 I CB 0.606 38.602 38.000 -0.006 0.000 1.386 8 I HN 0.424 nan 8.210 nan 0.000 0.476 9 E N 7.602 127.811 120.200 0.016 0.000 2.180 9 E HA 0.147 4.497 4.350 0.001 0.000 0.283 9 E C -0.565 176.052 176.600 0.029 0.000 1.061 9 E CA -0.140 56.274 56.400 0.022 0.000 0.861 9 E CB 0.643 30.355 29.700 0.021 0.000 1.056 9 E HN 0.459 nan 8.360 nan 0.000 0.407 10 K N 6.027 126.448 120.400 0.034 0.000 2.695 10 K HA 0.301 4.621 4.320 0.001 0.000 0.255 10 K C -2.795 173.832 176.600 0.046 0.000 1.016 10 K CA -1.732 54.579 56.287 0.041 0.000 0.928 10 K CB 1.405 33.930 32.500 0.042 0.000 1.235 10 K HN 0.310 nan 8.250 nan 0.000 0.467 11 P HA -0.007 nan 4.420 nan 0.000 0.266 11 P C 0.027 177.361 177.300 0.055 0.000 1.193 11 P CA 0.101 63.229 63.100 0.047 0.000 0.770 11 P CB 0.721 32.447 31.700 0.044 0.000 0.836 12 E N 1.611 121.845 120.200 0.057 0.000 2.171 12 E HA -0.210 4.140 4.350 0.001 0.000 0.197 12 E C 1.296 177.940 176.600 0.073 0.000 0.997 12 E CA 1.395 57.835 56.400 0.066 0.000 0.810 12 E CB -0.506 29.231 29.700 0.062 0.000 0.738 12 E HN 0.499 nan 8.360 nan 0.000 0.467 13 N N 0.409 119.149 118.700 0.067 0.000 2.383 13 N HA -0.031 4.710 4.740 0.001 0.000 0.192 13 N C -0.112 175.446 175.510 0.081 0.000 1.141 13 N CA 0.219 53.314 53.050 0.074 0.000 0.851 13 N CB 0.084 38.606 38.487 0.058 0.000 0.976 13 N HN 0.132 nan 8.380 nan 0.000 0.465 14 L N -0.249 121.023 121.223 0.082 0.000 2.319 14 L HA 0.450 4.790 4.340 0.001 0.000 0.267 14 L C -0.010 176.921 176.870 0.100 0.000 1.011 14 L CA -0.880 54.012 54.840 0.087 0.000 0.818 14 L CB 1.451 43.556 42.059 0.077 0.000 1.316 14 L HN -0.040 nan 8.230 nan 0.000 0.432 15 N N 0.287 119.054 118.700 0.111 0.000 2.335 15 N HA 0.661 5.401 4.740 0.001 0.000 0.304 15 N C -1.227 174.342 175.510 0.098 0.000 1.135 15 N CA -0.322 52.798 53.050 0.116 0.000 0.817 15 N CB 3.138 41.719 38.487 0.157 0.000 1.294 15 N HN 0.368 nan 8.380 nan 0.000 0.497 16 V N -1.145 118.818 119.914 0.082 0.000 3.040 16 V HA 0.709 4.830 4.120 0.001 0.000 0.312 16 V C -0.554 175.578 176.094 0.065 0.000 1.115 16 V CA -0.810 61.534 62.300 0.073 0.000 0.998 16 V CB 2.088 33.944 31.823 0.055 0.000 1.042 16 V HN 0.507 nan 8.190 nan 0.000 0.433 17 I N 3.307 123.918 120.570 0.069 0.000 2.468 17 I HA 0.493 4.664 4.170 0.001 0.000 0.285 17 I C -1.253 174.863 176.117 -0.002 0.000 1.039 17 I CA -0.455 60.880 61.300 0.058 0.000 1.074 17 I CB 1.884 39.949 38.000 0.108 0.000 1.228 17 I HN 0.565 nan 8.210 nan 0.000 0.436 18 L N 6.525 127.703 121.223 -0.075 0.000 2.313 18 L HA 0.947 5.287 4.340 0.001 0.000 0.283 18 L C -0.033 176.637 176.870 -0.333 0.000 1.013 18 L CA 0.313 55.044 54.840 -0.181 0.000 0.816 18 L CB 1.502 43.542 42.059 -0.031 0.000 1.236 18 L HN 0.662 nan 8.230 nan 0.000 0.419 19 G N 2.968 111.207 108.800 -0.935 0.000 2.749 19 G HA2 0.511 4.471 3.960 0.001 0.000 0.300 19 G HA3 0.511 4.471 3.960 0.001 0.000 0.300 19 G C -1.932 172.591 174.900 -0.629 0.000 1.352 19 G CA -0.510 43.998 45.100 -0.986 0.000 0.789 19 G HN 0.536 nan 8.290 nan 0.000 0.509 20 Q N -0.820 118.853 119.800 -0.211 0.000 2.340 20 Q HA 0.780 5.121 4.340 0.001 0.000 0.268 20 Q C -0.248 175.993 176.000 0.401 0.000 1.031 20 Q CA -0.075 55.833 55.803 0.176 0.000 0.804 20 Q CB 1.797 30.556 28.738 0.036 0.000 1.286 20 Q HN 1.049 nan 8.270 nan 0.000 0.448 21 A N 2.388 125.490 122.820 0.470 0.000 2.973 21 A HA 0.951 5.271 4.320 0.001 0.000 0.267 21 A C -1.505 176.154 177.584 0.125 0.000 1.210 21 A CA -0.084 52.116 52.037 0.272 0.000 0.749 21 A CB 1.163 20.195 19.000 0.053 0.000 1.373 21 A HN 1.009 nan 8.150 nan 0.000 0.585 22 H N -2.263 116.654 119.070 -0.256 0.000 3.005 22 H HA 0.501 5.058 4.556 0.001 0.000 0.311 22 H C -0.937 174.361 175.328 -0.050 0.000 1.366 22 H CA -0.303 55.427 56.048 -0.529 0.000 1.210 22 H CB 0.066 29.645 29.762 -0.305 0.000 1.894 22 H HN 2.079 nan 8.280 nan 0.000 0.520 23 F N 1.444 121.266 119.950 -0.213 0.000 2.135 23 F HA -0.218 4.309 4.527 0.001 0.000 0.500 23 F C 0.363 176.088 175.800 -0.125 0.000 1.270 23 F CA 0.099 57.995 58.000 -0.173 0.000 1.604 23 F CB -0.609 38.117 39.000 -0.457 0.000 2.638 23 F HN 0.709 nan 8.300 nan 0.000 0.715 24 I N 4.278 124.606 120.570 -0.404 0.000 2.530 24 I HA -0.185 3.985 4.170 0.001 0.000 0.257 24 I C 2.299 178.040 176.117 -0.627 0.000 1.179 24 I CA 2.192 63.273 61.300 -0.364 0.000 1.440 24 I CB -0.618 37.234 38.000 -0.247 0.000 1.087 24 I HN 0.581 nan 8.210 nan 0.000 0.440 25 K N -0.512 119.238 120.400 -1.085 0.000 2.515 25 K HA -0.125 4.195 4.320 0.001 0.000 0.196 25 K C 1.791 178.105 176.600 -0.477 0.000 1.038 25 K CA 1.217 57.099 56.287 -0.675 0.000 0.967 25 K CB -0.074 32.078 32.500 -0.581 0.000 0.780 25 K HN 0.338 nan 8.250 nan 0.000 0.483 26 T N 0.214 114.404 114.554 -0.607 0.000 2.699 26 T HA -0.156 4.194 4.350 0.001 0.000 0.268 26 T C 1.703 176.100 174.700 -0.506 0.000 1.036 26 T CA 1.638 63.334 62.100 -0.672 0.000 1.147 26 T CB -0.131 67.982 68.868 -1.259 0.000 0.862 26 T HN 0.016 nan 8.240 nan 0.000 0.446 27 V N 1.370 121.041 119.914 -0.406 0.000 2.237 27 V HA -0.182 3.938 4.120 0.001 0.000 0.245 27 V C 2.474 178.503 176.094 -0.110 0.000 1.046 27 V CA 1.767 63.961 62.300 -0.176 0.000 1.007 27 V CB -0.622 31.169 31.823 -0.053 0.000 0.638 27 V HN 0.529 nan 8.190 nan 0.000 0.445 28 E N -0.074 120.041 120.200 -0.142 0.000 2.072 28 E HA -0.225 4.126 4.350 0.001 0.000 0.191 28 E C 2.023 178.565 176.600 -0.096 0.000 0.985 28 E CA 1.423 57.757 56.400 -0.110 0.000 0.801 28 E CB -0.230 29.390 29.700 -0.134 0.000 0.750 28 E HN 0.585 nan 8.360 nan 0.000 0.452 29 D N 0.796 121.103 120.400 -0.155 0.000 2.097 29 D HA -0.134 4.507 4.640 0.001 0.000 0.195 29 D C 2.033 178.238 176.300 -0.158 0.000 0.989 29 D CA 0.832 54.742 54.000 -0.150 0.000 0.827 29 D CB -0.178 40.513 40.800 -0.182 0.000 0.966 29 D HN 0.118 nan 8.370 nan 0.000 0.456 30 L N -0.427 120.669 121.223 -0.212 0.000 2.093 30 L HA -0.153 4.188 4.340 0.001 0.000 0.208 30 L C 2.379 179.141 176.870 -0.180 0.000 1.085 30 L CA 1.005 55.693 54.840 -0.254 0.000 0.755 30 L CB -0.376 41.466 42.059 -0.361 0.000 0.904 30 L HN 0.184 nan 8.230 nan 0.000 0.435 31 H N 0.173 119.158 119.070 -0.142 0.000 2.319 31 H HA -0.198 4.358 4.556 0.000 0.000 0.299 31 H C 2.194 177.485 175.328 -0.061 0.000 1.092 31 H CA 1.988 58.029 56.048 -0.012 0.000 1.302 31 H CB 0.271 30.104 29.762 0.118 0.000 1.373 31 H HN 0.289 nan 8.280 nan 0.000 0.497 32 E N -0.014 120.276 120.200 0.150 0.000 2.077 32 E HA -0.189 4.162 4.350 0.001 0.000 0.193 32 E C 2.398 178.983 176.600 -0.025 0.000 0.989 32 E CA 0.679 57.121 56.400 0.069 0.000 0.800 32 E CB -0.129 29.572 29.700 0.001 0.000 0.746 32 E HN 0.622 nan 8.360 nan 0.000 0.452 33 A N 1.127 123.887 122.820 -0.100 0.000 1.902 33 A HA -0.165 4.156 4.320 0.001 0.000 0.217 33 A C 2.183 179.649 177.584 -0.197 0.000 1.181 33 A CA 1.076 53.026 52.037 -0.144 0.000 0.623 33 A CB -0.581 18.304 19.000 -0.192 0.000 0.818 33 A HN 0.120 nan 8.150 nan 0.000 0.443 34 L N -0.050 120.986 121.223 -0.312 0.000 2.027 34 L HA -0.147 4.194 4.340 0.001 0.000 0.206 34 L C 2.633 179.344 176.870 -0.264 0.000 1.074 34 L CA 1.521 56.098 54.840 -0.439 0.000 0.745 34 L CB -0.654 40.815 42.059 -0.984 0.000 0.898 34 L HN 0.437 nan 8.230 nan 0.000 0.433 35 V N -4.891 114.939 119.914 -0.140 0.000 2.809 35 V HA -0.136 3.985 4.120 0.001 0.000 0.256 35 V C 2.115 178.206 176.094 -0.005 0.000 1.080 35 V CA 1.869 64.161 62.300 -0.012 0.000 1.102 35 V CB -0.904 30.987 31.823 0.113 0.000 0.705 35 V HN 0.352 nan 8.190 nan 0.000 0.475 36 T N 0.802 115.348 114.554 -0.014 0.000 2.942 36 T HA 0.208 4.559 4.350 0.001 0.000 0.265 36 T C 2.112 176.826 174.700 0.024 0.000 1.062 36 T CA 1.445 63.549 62.100 0.007 0.000 1.139 36 T CB -0.168 68.703 68.868 0.004 0.000 0.883 36 T HN 0.703 nan 8.240 nan 0.000 0.468 37 A N 0.865 123.692 122.820 0.012 0.000 1.897 37 A HA 0.254 4.575 4.320 0.001 0.000 0.215 37 A C 0.957 178.589 177.584 0.080 0.000 1.181 37 A CA 0.715 52.803 52.037 0.086 0.000 0.620 37 A CB 0.083 19.110 19.000 0.046 0.000 0.821 37 A HN 0.321 nan 8.150 nan 0.000 0.443 38 V N 1.676 121.605 119.914 0.026 0.000 2.577 38 V HA 0.344 4.465 4.120 0.001 0.000 0.303 38 V C -2.719 173.388 176.094 0.022 0.000 1.042 38 V CA -1.815 60.514 62.300 0.049 0.000 0.872 38 V CB 2.069 33.926 31.823 0.056 0.000 0.998 38 V HN 0.283 nan 8.190 nan 0.000 0.423 39 P HA 0.223 nan 4.420 nan 0.000 0.276 39 P C 0.826 178.163 177.300 0.060 0.000 1.235 39 P CA 0.939 64.070 63.100 0.052 0.000 0.772 39 P CB 1.241 32.978 31.700 0.062 0.000 0.871 40 G N 3.266 112.078 108.800 0.021 0.000 2.155 40 G HA2 -0.302 3.659 3.960 0.001 0.000 0.257 40 G HA3 -0.302 3.659 3.960 0.001 0.000 0.257 40 G C 0.240 175.063 174.900 -0.128 0.000 0.983 40 G CA 0.020 45.129 45.100 0.015 0.000 0.676 40 G HN 0.670 nan 8.290 nan 0.000 0.528 41 I N 0.500 120.874 120.570 -0.327 0.000 2.775 41 I HA 0.255 4.425 4.170 0.001 0.000 0.290 41 I C 0.655 176.434 176.117 -0.564 0.000 1.203 41 I CA -0.079 60.665 61.300 -0.926 0.000 1.433 41 I CB 0.230 37.880 38.000 -0.583 0.000 1.354 41 I HN 0.203 nan 8.210 nan 0.000 0.579 42 R N 8.053 128.094 120.500 -0.765 0.000 2.295 42 R HA 0.580 4.920 4.340 0.001 0.000 0.324 42 R C -1.226 175.034 176.300 -0.066 0.000 0.968 42 R CA -0.410 55.549 56.100 -0.235 0.000 0.837 42 R CB 1.311 31.616 30.300 0.008 0.000 1.133 42 R HN 0.584 nan 8.270 nan 0.000 0.450 43 F N -1.410 118.426 119.950 -0.189 0.000 2.773 43 F HA 0.753 5.280 4.527 -0.000 0.000 0.314 43 F C -0.979 174.763 175.800 -0.097 0.000 1.160 43 F CA -1.298 56.623 58.000 -0.132 0.000 0.920 43 F CB 1.192 40.085 39.000 -0.178 0.000 1.323 43 F HN 0.457 nan 8.300 nan 0.000 0.457 44 G N 1.045 109.902 108.800 0.095 0.000 2.617 44 G HA2 0.656 4.617 3.960 0.001 0.000 0.306 44 G HA3 0.656 4.617 3.960 0.001 0.000 0.306 44 G C -2.681 172.373 174.900 0.256 0.000 1.360 44 G CA -0.977 44.143 45.100 0.033 0.000 0.983 44 G HN 1.009 nan 8.290 nan 0.000 0.496 45 L N 1.845 123.213 121.223 0.241 0.000 2.386 45 L HA 0.938 5.279 4.340 0.001 0.000 0.271 45 L C -0.284 176.712 176.870 0.210 0.000 0.993 45 L CA -0.678 54.322 54.840 0.267 0.000 0.819 45 L CB 1.962 44.206 42.059 0.309 0.000 1.294 45 L HN 0.891 nan 8.230 nan 0.000 0.414 46 A N 4.441 127.401 122.820 0.233 0.000 2.435 46 A HA 0.803 5.124 4.320 0.001 0.000 0.304 46 A C -1.800 175.992 177.584 0.346 0.000 1.064 46 A CA -0.439 51.734 52.037 0.226 0.000 0.727 46 A CB 1.120 20.214 19.000 0.156 0.000 1.284 46 A HN 0.799 nan 8.150 nan 0.000 0.415 47 F N 1.800 121.831 119.950 0.135 0.000 2.557 47 F HA 0.568 5.096 4.527 0.002 0.000 0.316 47 F C 0.022 175.903 175.800 0.135 0.000 1.141 47 F CA -0.301 57.796 58.000 0.162 0.000 0.922 47 F CB 2.035 41.103 39.000 0.114 0.000 1.194 47 F HN 0.444 nan 8.300 nan 0.000 0.443 48 S N 5.384 120.826 115.700 -0.431 0.000 2.485 48 S HA 0.094 4.564 4.470 0.001 0.000 0.312 48 S C -0.187 173.974 174.600 -0.733 0.000 1.102 48 S CA -0.458 57.488 58.200 -0.422 0.000 1.066 48 S CB -0.272 62.825 63.200 -0.172 0.000 1.102 48 S HN 0.785 nan 8.310 nan 0.000 0.519 49 E N 3.388 123.215 120.200 -0.621 0.000 2.415 49 E HA 0.186 4.536 4.350 0.001 0.000 0.263 49 E C 0.473 176.947 176.600 -0.210 0.000 0.995 49 E CA -0.063 56.117 56.400 -0.367 0.000 0.915 49 E CB 0.518 30.159 29.700 -0.099 0.000 0.951 49 E HN 0.689 nan 8.360 nan 0.000 0.449 50 A N 3.752 126.460 122.820 -0.187 0.000 2.503 50 A HA 0.195 4.516 4.320 0.001 0.000 0.263 50 A C -0.104 177.394 177.584 -0.145 0.000 1.258 50 A CA 0.275 52.174 52.037 -0.231 0.000 0.936 50 A CB 0.152 18.881 19.000 -0.452 0.000 1.070 50 A HN 0.541 nan 8.150 nan 0.000 0.522 51 S N -3.403 112.264 115.700 -0.056 0.000 2.776 51 S HA 0.761 5.232 4.470 0.001 0.000 0.292 51 S C 0.824 175.437 174.600 0.022 0.000 1.187 51 S CA 0.147 58.344 58.200 -0.005 0.000 0.834 51 S CB 0.645 63.868 63.200 0.039 0.000 1.199 51 S HN 1.891 nan 8.310 nan 0.000 0.514 52 G N 1.825 110.644 108.800 0.032 0.000 2.660 52 G HA2 -0.360 3.600 3.960 0.001 0.000 0.321 52 G HA3 -0.360 3.600 3.960 0.001 0.000 0.321 52 G C 0.533 175.444 174.900 0.018 0.000 1.246 52 G CA 0.781 45.902 45.100 0.035 0.000 1.000 52 G HN 0.912 nan 8.290 nan 0.000 0.550 53 K N 1.211 121.623 120.400 0.020 0.000 2.439 53 K HA 0.126 4.446 4.320 0.001 0.000 0.197 53 K C 1.165 177.762 176.600 -0.004 0.000 1.041 53 K CA 0.661 56.953 56.287 0.009 0.000 0.970 53 K CB -0.001 32.506 32.500 0.012 0.000 0.773 53 K HN 0.520 nan 8.250 nan 0.000 0.479 54 R N 0.662 121.155 120.500 -0.012 0.000 3.416 54 R HA -0.170 4.171 4.340 0.001 0.000 0.263 54 R C -0.832 175.444 176.300 -0.041 0.000 1.053 54 R CA 0.241 56.319 56.100 -0.037 0.000 0.705 54 R CB -2.216 28.062 30.300 -0.036 0.000 1.124 54 R HN 0.175 nan 8.270 nan 0.000 0.444 55 L N -0.014 121.191 121.223 -0.030 0.000 2.343 55 L HA 0.409 4.750 4.340 0.001 0.000 0.275 55 L C 0.759 177.606 176.870 -0.037 0.000 1.056 55 L CA -1.038 53.788 54.840 -0.022 0.000 0.804 55 L CB 1.594 43.653 42.059 0.000 0.000 1.203 55 L HN -0.182 nan 8.230 nan 0.000 0.440 56 V N 3.765 123.665 119.914 -0.023 0.000 2.470 56 V HA 0.204 4.325 4.120 0.001 0.000 0.276 56 V C 0.349 176.464 176.094 0.034 0.000 1.040 56 V CA -0.491 61.802 62.300 -0.011 0.000 1.008 56 V CB 0.547 32.374 31.823 0.006 0.000 0.990 56 V HN 0.590 nan 8.190 nan 0.000 0.477 57 R N 5.071 125.621 120.500 0.084 0.000 2.486 57 R HA 0.659 5.000 4.340 0.001 0.000 0.286 57 R C -0.097 176.284 176.300 0.136 0.000 0.999 57 R CA -0.607 55.567 56.100 0.124 0.000 0.993 57 R CB 1.529 31.953 30.300 0.208 0.000 1.084 57 R HN 0.865 nan 8.270 nan 0.000 0.487 58 R N -1.065 119.496 120.500 0.102 0.000 2.725 58 R HA 0.724 5.065 4.340 0.001 0.000 0.277 58 R C -0.921 175.437 176.300 0.096 0.000 0.987 58 R CA -0.840 55.320 56.100 0.100 0.000 0.901 58 R CB 2.044 32.383 30.300 0.065 0.000 1.207 58 R HN 0.513 nan 8.270 nan 0.000 0.463 59 S N 0.048 115.824 115.700 0.127 0.000 2.543 59 S HA 0.845 5.315 4.470 0.001 0.000 0.274 59 S C -1.285 173.399 174.600 0.140 0.000 1.149 59 S CA 0.108 58.415 58.200 0.177 0.000 0.866 59 S CB 1.893 65.263 63.200 0.282 0.000 1.111 59 S HN 1.177 nan 8.310 nan 0.000 0.457 60 G N 0.567 109.385 108.800 0.030 0.000 2.320 60 G HA2 0.397 4.357 3.960 0.001 0.000 0.296 60 G HA3 0.397 4.357 3.960 0.001 0.000 0.296 60 G C -0.095 174.489 174.900 -0.525 0.000 1.306 60 G CA 0.282 45.035 45.100 -0.578 0.000 0.836 60 G HN 1.196 nan 8.290 nan 0.000 0.517 61 T N -2.719 111.322 114.554 -0.855 0.000 3.084 61 T HA 0.413 4.764 4.350 0.001 0.000 0.270 61 T C -0.137 174.389 174.700 -0.290 0.000 1.008 61 T CA 0.667 62.494 62.100 -0.455 0.000 0.900 61 T CB 0.452 69.045 68.868 -0.459 0.000 1.084 61 T HN 0.576 nan 8.240 nan 0.000 0.538 62 D N 0.657 120.887 120.400 -0.283 0.000 2.764 62 D HA 0.169 4.809 4.640 0.001 0.000 0.227 62 D C 0.493 176.725 176.300 -0.114 0.000 1.347 62 D CA -0.189 53.719 54.000 -0.153 0.000 0.953 62 D CB 2.420 43.148 40.800 -0.120 0.000 1.476 62 D HN -0.044 nan 8.370 nan 0.000 0.585 63 E N 3.233 123.389 120.200 -0.073 0.000 2.097 63 E HA -0.172 4.179 4.350 0.001 0.000 0.196 63 E C 1.695 178.276 176.600 -0.030 0.000 1.000 63 E CA 2.116 58.487 56.400 -0.047 0.000 0.804 63 E CB -0.036 29.645 29.700 -0.031 0.000 0.740 63 E HN 0.544 nan 8.360 nan 0.000 0.454 64 A N 0.219 123.026 122.820 -0.023 0.000 1.898 64 A HA -0.091 4.229 4.320 0.001 0.000 0.216 64 A C 2.336 179.918 177.584 -0.003 0.000 1.181 64 A CA 1.355 53.388 52.037 -0.007 0.000 0.620 64 A CB -0.641 18.359 19.000 -0.000 0.000 0.819 64 A HN 0.336 nan 8.150 nan 0.000 0.442 65 L N -0.555 120.660 121.223 -0.013 0.000 2.093 65 L HA -0.140 4.201 4.340 0.001 0.000 0.208 65 L C 2.486 179.359 176.870 0.006 0.000 1.085 65 L CA 0.915 55.755 54.840 0.001 0.000 0.755 65 L CB -0.620 41.433 42.059 -0.010 0.000 0.904 65 L HN 0.235 nan 8.230 nan 0.000 0.435 66 V N -0.047 119.854 119.914 -0.022 0.000 2.307 66 V HA -0.253 3.868 4.120 0.001 0.000 0.245 66 V C 2.360 178.466 176.094 0.020 0.000 1.045 66 V CA 1.740 64.039 62.300 -0.002 0.000 1.024 66 V CB -0.460 31.348 31.823 -0.025 0.000 0.651 66 V HN 0.455 nan 8.190 nan 0.000 0.449 67 E N -0.262 119.944 120.200 0.010 0.000 2.153 67 E HA -0.238 4.112 4.350 0.001 0.000 0.194 67 E C 2.103 178.717 176.600 0.024 0.000 0.988 67 E CA 1.182 57.591 56.400 0.016 0.000 0.811 67 E CB -0.178 29.527 29.700 0.009 0.000 0.746 67 E HN 0.405 nan 8.360 nan 0.000 0.466 68 L N 0.783 122.022 121.223 0.026 0.000 2.093 68 L HA -0.069 4.271 4.340 0.001 0.000 0.208 68 L C 2.177 179.073 176.870 0.043 0.000 1.085 68 L CA 1.722 56.582 54.840 0.033 0.000 0.755 68 L CB -0.473 41.607 42.059 0.035 0.000 0.904 68 L HN 0.008 nan 8.230 nan 0.000 0.435 69 A N -1.244 121.610 122.820 0.056 0.000 1.873 69 A HA -0.129 4.191 4.320 0.001 0.000 0.215 69 A C 2.251 179.876 177.584 0.067 0.000 1.186 69 A CA 1.900 53.982 52.037 0.075 0.000 0.616 69 A CB -1.045 18.019 19.000 0.106 0.000 0.823 69 A HN 0.266 nan 8.150 nan 0.000 0.442 70 V N 0.323 120.271 119.914 0.057 0.000 2.295 70 V HA -0.282 3.839 4.120 0.001 0.000 0.246 70 V C 2.548 178.662 176.094 0.033 0.000 1.049 70 V CA 2.422 64.750 62.300 0.048 0.000 1.024 70 V CB -0.669 31.177 31.823 0.039 0.000 0.648 70 V HN 0.695 nan 8.190 nan 0.000 0.447 71 K N 0.154 120.570 120.400 0.027 0.000 2.032 71 K HA -0.234 4.086 4.320 0.001 0.000 0.209 71 K C 2.092 178.703 176.600 0.018 0.000 1.048 71 K CA 1.903 58.202 56.287 0.019 0.000 0.927 71 K CB -0.239 32.272 32.500 0.018 0.000 0.712 71 K HN 0.443 nan 8.250 nan 0.000 0.441 72 N N 0.836 119.550 118.700 0.023 0.000 2.120 72 N HA -0.152 4.588 4.740 0.001 0.000 0.188 72 N C 1.830 177.348 175.510 0.013 0.000 1.024 72 N CA 1.117 54.177 53.050 0.018 0.000 0.852 72 N CB -0.104 38.397 38.487 0.023 0.000 1.003 72 N HN 0.258 nan 8.380 nan 0.000 0.424 73 L N 0.783 122.020 121.223 0.024 0.000 2.217 73 L HA -0.048 4.292 4.340 0.001 0.000 0.211 73 L C 2.166 179.037 176.870 0.002 0.000 1.107 73 L CA 0.514 55.365 54.840 0.018 0.000 0.783 73 L CB -0.311 41.771 42.059 0.038 0.000 0.919 73 L HN 0.143 nan 8.230 nan 0.000 0.442 74 L N -0.466 120.759 121.223 0.004 0.000 2.156 74 L HA -0.158 4.183 4.340 0.001 0.000 0.208 74 L C 2.268 179.134 176.870 -0.007 0.000 1.095 74 L CA 0.747 55.585 54.840 -0.003 0.000 0.770 74 L CB -0.452 41.608 42.059 0.000 0.000 0.914 74 L HN 0.339 nan 8.230 nan 0.000 0.439 75 N N 0.074 118.771 118.700 -0.005 0.000 2.171 75 N HA -0.084 4.656 4.740 0.001 0.000 0.184 75 N C 1.963 177.463 175.510 -0.017 0.000 1.021 75 N CA 1.121 54.165 53.050 -0.009 0.000 0.854 75 N CB -0.172 38.311 38.487 -0.007 0.000 0.994 75 N HN 0.261 nan 8.380 nan 0.000 0.426 76 L N 0.900 122.111 121.223 -0.020 0.000 2.056 76 L HA -0.004 4.336 4.340 0.001 0.000 0.207 76 L C 0.789 177.639 176.870 -0.032 0.000 1.078 76 L CA 0.679 55.500 54.840 -0.032 0.000 0.749 76 L CB -0.530 41.507 42.059 -0.037 0.000 0.901 76 L HN 0.118 nan 8.230 nan 0.000 0.433 77 A N -0.753 122.052 122.820 -0.026 0.000 2.560 77 A HA -0.229 4.091 4.320 0.001 0.000 0.299 77 A C 0.094 177.658 177.584 -0.034 0.000 1.484 77 A CA 0.536 52.556 52.037 -0.030 0.000 0.749 77 A CB -2.420 16.564 19.000 -0.027 0.000 1.072 77 A HN 0.431 nan 8.150 nan 0.000 0.426 78 C N 0.266 119.547 119.300 -0.031 0.000 2.319 78 C HA 0.658 5.118 4.460 0.001 0.000 0.323 78 C C 1.355 176.336 174.990 -0.015 0.000 1.277 78 C CA -0.552 58.453 59.018 -0.023 0.000 1.517 78 C CB 0.719 28.445 27.740 -0.023 0.000 2.206 78 C HN 1.448 nan 8.230 nan 0.000 0.486 79 G N 1.142 109.923 108.800 -0.031 0.000 2.353 79 G HA2 0.272 4.233 3.960 0.001 0.000 0.239 79 G HA3 0.272 4.233 3.960 0.001 0.000 0.239 79 G C 0.305 175.243 174.900 0.063 0.000 1.295 79 G CA 0.608 45.668 45.100 -0.066 0.000 0.884 79 G HN 1.132 nan 8.290 nan 0.000 0.537 80 H N -1.439 117.604 119.070 -0.045 0.000 3.211 80 H HA -0.210 4.346 4.556 0.001 0.000 0.240 80 H C 0.515 176.021 175.328 0.297 0.000 1.148 80 H CA 0.191 56.314 56.048 0.125 0.000 1.160 80 H CB -1.276 28.642 29.762 0.261 0.000 1.232 80 H HN 0.378 nan 8.280 nan 0.000 0.321 81 V N 1.544 121.622 119.914 0.274 0.000 2.732 81 V HA 0.308 4.429 4.120 0.001 0.000 0.297 81 V C 0.337 176.653 176.094 0.369 0.000 1.060 81 V CA 0.368 62.830 62.300 0.270 0.000 1.038 81 V CB 0.821 32.722 31.823 0.130 0.000 1.003 81 V HN 0.307 nan 8.190 nan 0.000 0.481 82 F N 3.787 123.915 119.950 0.296 0.000 2.593 82 F HA 0.910 5.438 4.527 0.002 0.000 0.320 82 F C -1.219 174.687 175.800 0.177 0.000 1.060 82 F CA -1.598 56.570 58.000 0.279 0.000 0.940 82 F CB 1.685 40.846 39.000 0.269 0.000 1.268 82 F HN 0.369 nan 8.300 nan 0.000 0.475 83 L N 3.553 124.973 121.223 0.327 0.000 2.470 83 L HA 0.680 5.020 4.340 0.001 0.000 0.268 83 L C -1.790 175.237 176.870 0.262 0.000 0.964 83 L CA -0.711 54.239 54.840 0.183 0.000 0.839 83 L CB 1.861 43.983 42.059 0.105 0.000 1.276 83 L HN 0.745 nan 8.230 nan 0.000 0.403 84 I N 5.420 126.128 120.570 0.231 0.000 2.378 84 I HA 0.505 4.675 4.170 0.001 0.000 0.291 84 I C -0.792 175.415 176.117 0.148 0.000 0.992 84 I CA -0.948 60.471 61.300 0.198 0.000 1.154 84 I CB 2.001 40.087 38.000 0.145 0.000 1.315 84 I HN 0.272 nan 8.210 nan 0.000 0.448 85 V N 7.423 127.433 119.914 0.159 0.000 2.357 85 V HA 0.394 4.514 4.120 0.001 0.000 0.284 85 V C 0.048 176.232 176.094 0.151 0.000 1.018 85 V CA -0.529 61.847 62.300 0.128 0.000 0.841 85 V CB 1.561 33.446 31.823 0.102 0.000 0.991 85 V HN 0.478 nan 8.190 nan 0.000 0.437 86 L N 4.319 125.623 121.223 0.135 0.000 2.289 86 L HA 0.618 4.959 4.340 0.001 0.000 0.285 86 L C 1.159 178.127 176.870 0.163 0.000 1.049 86 L CA -0.226 54.708 54.840 0.156 0.000 0.804 86 L CB 1.248 43.392 42.059 0.141 0.000 1.195 86 L HN 0.748 nan 8.230 nan 0.000 0.428 87 G N 1.414 110.346 108.800 0.220 0.000 2.636 87 G HA2 0.072 4.032 3.960 0.001 0.000 0.246 87 G HA3 0.072 4.032 3.960 0.001 0.000 0.246 87 G C -0.206 174.805 174.900 0.186 0.000 1.216 87 G CA -0.422 44.810 45.100 0.221 0.000 0.854 87 G HN 0.733 nan 8.290 nan 0.000 0.572 88 E N -0.513 119.732 120.200 0.076 0.000 2.529 88 E HA 0.292 4.643 4.350 0.001 0.000 0.259 88 E C 1.434 177.881 176.600 -0.255 0.000 0.966 88 E CA 1.174 57.551 56.400 -0.038 0.000 0.937 88 E CB -0.083 29.609 29.700 -0.014 0.000 0.923 88 E HN 1.090 nan 8.360 nan 0.000 0.468 89 G N 3.442 111.995 108.800 -0.412 0.000 2.195 89 G HA2 -0.270 3.691 3.960 0.001 0.000 0.246 89 G HA3 -0.270 3.691 3.960 0.001 0.000 0.246 89 G C -0.244 173.867 174.900 -1.315 0.000 0.984 89 G CA 0.089 44.734 45.100 -0.758 0.000 0.633 89 G HN 0.428 nan 8.290 nan 0.000 0.525 90 F N 0.606 120.155 119.950 -0.668 0.000 2.444 90 F HA 0.758 5.285 4.527 0.000 0.000 0.342 90 F C 0.243 175.701 175.800 -0.569 0.000 1.121 90 F CA -1.390 56.303 58.000 -0.511 0.000 0.997 90 F CB 1.213 40.104 39.000 -0.182 0.000 1.130 90 F HN 0.079 nan 8.300 nan 0.000 0.454 91 Y N 2.635 123.061 120.300 0.209 0.000 2.509 91 Y HA 0.378 4.928 4.550 0.001 0.000 0.341 91 Y C -1.742 174.220 175.900 0.103 0.000 1.038 91 Y CA -2.326 55.852 58.100 0.129 0.000 1.089 91 Y CB 1.116 39.634 38.460 0.095 0.000 1.241 91 Y HN 0.345 nan 8.280 nan 0.000 0.468 92 P HA -0.202 nan 4.420 nan 0.000 0.218 92 P C 1.442 178.816 177.300 0.124 0.000 1.148 92 P CA 1.759 64.940 63.100 0.134 0.000 0.822 92 P CB 0.051 31.813 31.700 0.102 0.000 0.784 93 I N -3.299 117.353 120.570 0.137 0.000 2.567 93 I HA -0.215 3.955 4.170 0.001 0.000 0.257 93 I C 1.373 177.594 176.117 0.173 0.000 1.184 93 I CA 1.741 63.105 61.300 0.107 0.000 1.451 93 I CB -1.062 36.952 38.000 0.024 0.000 1.089 93 I HN -0.073 nan 8.210 nan 0.000 0.441 94 N N 1.237 120.067 118.700 0.217 0.000 2.270 94 N HA -0.063 4.677 4.740 0.001 0.000 0.181 94 N C 1.621 177.275 175.510 0.241 0.000 1.016 94 N CA 1.390 54.584 53.050 0.240 0.000 0.870 94 N CB 0.235 38.872 38.487 0.249 0.000 0.979 94 N HN 0.512 nan 8.380 nan 0.000 0.431 95 V N -2.873 117.098 119.914 0.095 0.000 3.502 95 V HA 0.255 4.376 4.120 0.001 0.000 0.288 95 V C 1.487 177.421 176.094 -0.266 0.000 1.461 95 V CA -0.012 62.197 62.300 -0.151 0.000 1.029 95 V CB -0.447 31.280 31.823 -0.161 0.000 0.843 95 V HN 0.107 nan 8.190 nan 0.000 0.438 96 L N 1.702 122.888 121.223 -0.063 0.000 2.127 96 L HA -0.183 4.158 4.340 0.001 0.000 0.211 96 L C 2.853 179.672 176.870 -0.085 0.000 1.089 96 L CA 2.689 57.500 54.840 -0.048 0.000 0.757 96 L CB -0.728 41.347 42.059 0.028 0.000 0.899 96 L HN 0.747 nan 8.230 nan 0.000 0.434 97 H N -1.395 117.672 119.070 -0.004 0.000 2.352 97 H HA -0.116 4.440 4.556 0.001 0.000 0.299 97 H C 2.107 177.419 175.328 -0.025 0.000 1.097 97 H CA 1.238 57.280 56.048 -0.010 0.000 1.311 97 H CB -0.509 29.250 29.762 -0.006 0.000 1.377 97 H HN 0.250 nan 8.280 nan 0.000 0.504 98 A N 1.128 123.509 122.820 -0.731 0.000 1.968 98 A HA -0.016 4.304 4.320 0.001 0.000 0.217 98 A C 2.554 179.985 177.584 -0.255 0.000 1.169 98 A CA 1.313 53.099 52.037 -0.420 0.000 0.638 98 A CB -0.687 18.001 19.000 -0.520 0.000 0.812 98 A HN 0.329 nan 8.150 nan 0.000 0.446 99 V N 0.182 119.952 119.914 -0.239 0.000 2.379 99 V HA -0.236 3.885 4.120 0.001 0.000 0.245 99 V C 2.363 178.398 176.094 -0.098 0.000 1.044 99 V CA 2.233 64.434 62.300 -0.164 0.000 1.036 99 V CB -0.683 31.098 31.823 -0.071 0.000 0.664 99 V HN 0.523 nan 8.190 nan 0.000 0.453 100 K N 0.677 121.042 120.400 -0.058 0.000 2.097 100 K HA -0.096 4.225 4.320 0.001 0.000 0.206 100 K C 2.140 178.722 176.600 -0.029 0.000 1.049 100 K CA 1.526 57.800 56.287 -0.022 0.000 0.933 100 K CB -0.370 32.130 32.500 0.000 0.000 0.717 100 K HN 0.474 nan 8.250 nan 0.000 0.442 101 A N 0.793 123.589 122.820 -0.040 0.000 2.119 101 A HA -0.050 4.271 4.320 0.001 0.000 0.216 101 A C 0.954 178.507 177.584 -0.051 0.000 1.152 101 A CA 0.045 52.065 52.037 -0.030 0.000 0.708 101 A CB -0.455 18.541 19.000 -0.007 0.000 0.805 101 A HN 0.467 nan 8.150 nan 0.000 0.460 102 C N 2.381 121.627 119.300 -0.091 0.000 2.592 102 C HA 0.201 4.661 4.460 0.001 0.000 0.408 102 C C -0.133 174.810 174.990 -0.078 0.000 1.436 102 C CA -0.913 58.035 59.018 -0.117 0.000 1.595 102 C CB 0.163 27.782 27.740 -0.202 0.000 2.487 102 C HN 0.495 nan 8.230 nan 0.000 0.610 103 P HA -0.122 nan 4.420 nan 0.000 0.221 103 P C 0.789 178.109 177.300 0.034 0.000 1.145 103 P CA 1.650 64.746 63.100 -0.007 0.000 0.795 103 P CB 0.219 31.918 31.700 -0.002 0.000 0.775 104 E N -0.744 119.426 120.200 -0.049 0.000 2.385 104 E HA 0.050 4.401 4.350 0.001 0.000 0.194 104 E C 0.457 177.083 176.600 0.044 0.000 1.013 104 E CA 0.025 56.384 56.400 -0.068 0.000 0.866 104 E CB -0.198 29.315 29.700 -0.311 0.000 0.832 104 E HN 0.045 nan 8.360 nan 0.000 0.500 105 V N 1.424 121.313 119.914 -0.041 0.000 2.508 105 V HA -0.018 4.103 4.120 0.001 0.000 0.281 105 V C 1.142 177.273 176.094 0.061 0.000 1.041 105 V CA 0.047 62.349 62.300 0.002 0.000 1.016 105 V CB 1.454 33.233 31.823 -0.072 0.000 0.984 105 V HN 0.011 nan 8.190 nan 0.000 0.478 106 V N 5.314 125.283 119.914 0.091 0.000 2.581 106 V HA 0.195 4.315 4.120 0.001 0.000 0.240 106 V C 0.702 176.790 176.094 -0.011 0.000 1.054 106 V CA 1.143 63.459 62.300 0.027 0.000 1.076 106 V CB -0.244 31.591 31.823 0.020 0.000 0.748 106 V HN 1.034 nan 8.190 nan 0.000 0.474 107 R N -0.652 119.829 120.500 -0.032 0.000 2.728 107 R HA 0.609 4.949 4.340 0.001 0.000 0.274 107 R C -1.940 174.234 176.300 -0.209 0.000 1.030 107 R CA -0.883 55.140 56.100 -0.129 0.000 0.876 107 R CB 1.378 31.551 30.300 -0.212 0.000 1.259 107 R HN 0.063 nan 8.270 nan 0.000 0.468 108 I N 1.968 122.406 120.570 -0.220 0.000 2.418 108 I HA 0.292 4.463 4.170 0.001 0.000 0.287 108 I C -0.164 175.804 176.117 -0.249 0.000 1.008 108 I CA -0.906 60.264 61.300 -0.216 0.000 1.104 108 I CB 1.640 39.617 38.000 -0.037 0.000 1.264 108 I HN 0.628 nan 8.210 nan 0.000 0.438 109 Y N 4.522 124.772 120.300 -0.084 0.000 2.243 109 Y HA 0.333 4.884 4.550 0.001 0.000 0.293 109 Y C 1.210 177.077 175.900 -0.055 0.000 1.124 109 Y CA 0.410 58.470 58.100 -0.067 0.000 1.159 109 Y CB 0.119 38.526 38.460 -0.088 0.000 1.008 109 Y HN 0.640 nan 8.280 nan 0.000 0.527 110 A N -0.943 121.934 122.820 0.094 0.000 2.604 110 A HA 0.835 5.156 4.320 0.001 0.000 0.295 110 A C -1.621 175.979 177.584 0.026 0.000 1.067 110 A CA -0.246 51.818 52.037 0.045 0.000 0.683 110 A CB 0.663 19.682 19.000 0.033 0.000 1.281 110 A HN 0.209 nan 8.150 nan 0.000 0.407 111 A N 0.595 123.430 122.820 0.024 0.000 2.414 111 A HA 0.900 5.221 4.320 0.001 0.000 0.286 111 A C -0.491 177.113 177.584 0.033 0.000 1.073 111 A CA 0.187 52.245 52.037 0.035 0.000 0.727 111 A CB 1.329 20.351 19.000 0.038 0.000 1.215 111 A HN 2.125 nan 8.150 nan 0.000 0.430 112 T N 0.205 114.784 114.554 0.041 0.000 2.775 112 T HA 0.575 4.925 4.350 0.001 0.000 0.320 112 T C -0.038 174.696 174.700 0.056 0.000 1.597 112 T CA 0.607 62.729 62.100 0.037 0.000 1.022 112 T CB 1.291 70.163 68.868 0.007 0.000 1.485 112 T HN 1.685 nan 8.240 nan 0.000 0.494 113 A N 2.022 124.877 122.820 0.059 0.000 2.469 113 A HA 0.464 4.784 4.320 0.001 0.000 0.245 113 A C 0.489 178.111 177.584 0.063 0.000 1.221 113 A CA -0.204 51.879 52.037 0.078 0.000 0.946 113 A CB -0.356 18.706 19.000 0.104 0.000 1.049 113 A HN 0.753 nan 8.150 nan 0.000 0.529 114 N N 0.623 119.345 118.700 0.036 0.000 2.458 114 N HA 0.448 5.189 4.740 0.001 0.000 0.271 114 N C -2.936 172.568 175.510 -0.009 0.000 1.210 114 N CA -1.680 51.385 53.050 0.024 0.000 0.978 114 N CB 0.359 38.829 38.487 -0.028 0.000 1.206 114 N HN -0.072 nan 8.380 nan 0.000 0.536 115 P HA 0.052 nan 4.420 nan 0.000 0.267 115 P C -1.256 175.972 177.300 -0.119 0.000 1.205 115 P CA 0.060 63.151 63.100 -0.016 0.000 0.765 115 P CB 0.492 32.251 31.700 0.099 0.000 0.828 116 L N 3.957 125.141 121.223 -0.065 0.000 2.386 116 L HA 0.552 4.893 4.340 0.001 0.000 0.271 116 L C -0.880 175.955 176.870 -0.058 0.000 0.993 116 L CA -0.362 54.431 54.840 -0.079 0.000 0.819 116 L CB 1.722 43.751 42.059 -0.050 0.000 1.294 116 L HN 0.205 nan 8.230 nan 0.000 0.414 117 K N 3.616 123.974 120.400 -0.070 0.000 2.426 117 K HA 0.753 5.074 4.320 0.001 0.000 0.251 117 K C -1.659 174.900 176.600 -0.069 0.000 0.941 117 K CA -0.928 55.326 56.287 -0.055 0.000 0.808 117 K CB 2.711 35.185 32.500 -0.043 0.000 1.265 117 K HN 0.372 nan 8.250 nan 0.000 0.432 118 V N 2.344 122.215 119.914 -0.072 0.000 2.448 118 V HA 0.266 4.386 4.120 0.001 0.000 0.295 118 V C -0.264 175.776 176.094 -0.091 0.000 1.025 118 V CA -1.027 61.212 62.300 -0.101 0.000 0.859 118 V CB 1.693 33.440 31.823 -0.126 0.000 0.988 118 V HN 0.464 nan 8.190 nan 0.000 0.431 119 V N 6.064 125.919 119.914 -0.098 0.000 2.461 119 V HA 0.487 4.608 4.120 0.001 0.000 0.275 119 V C 0.119 176.156 176.094 -0.094 0.000 1.047 119 V CA -0.184 62.069 62.300 -0.078 0.000 0.955 119 V CB 1.380 33.164 31.823 -0.064 0.000 0.988 119 V HN 0.770 nan 8.190 nan 0.000 0.471 120 V N 2.394 122.264 119.914 -0.073 0.000 2.914 120 V HA 1.042 5.162 4.120 0.001 0.000 0.314 120 V C -0.166 175.899 176.094 -0.049 0.000 1.084 120 V CA -0.900 61.356 62.300 -0.073 0.000 0.963 120 V CB 1.944 33.724 31.823 -0.071 0.000 1.025 120 V HN 1.001 nan 8.190 nan 0.000 0.432 121 A N 2.231 125.025 122.820 -0.042 0.000 2.342 121 A HA 0.849 5.169 4.320 0.001 0.000 0.323 121 A C -0.458 177.111 177.584 -0.025 0.000 1.125 121 A CA -0.574 51.446 52.037 -0.028 0.000 0.785 121 A CB 1.379 20.366 19.000 -0.022 0.000 1.221 121 A HN 1.093 nan 8.150 nan 0.000 0.463 122 E N 1.016 121.204 120.200 -0.021 0.000 2.248 122 E HA 0.543 4.894 4.350 0.001 0.000 0.267 122 E C -1.539 175.052 176.600 -0.014 0.000 0.877 122 E CA -0.380 56.009 56.400 -0.019 0.000 0.759 122 E CB 1.506 31.194 29.700 -0.019 0.000 1.182 122 E HN 0.531 nan 8.360 nan 0.000 0.418 123 E N 3.214 123.406 120.200 -0.013 0.000 2.313 123 E HA 0.438 4.788 4.350 0.001 0.000 0.280 123 E C -0.046 176.547 176.600 -0.011 0.000 0.898 123 E CA 0.435 56.829 56.400 -0.011 0.000 0.803 123 E CB 1.080 30.774 29.700 -0.009 0.000 1.286 123 E HN 0.789 nan 8.360 nan 0.000 0.401 124 G N 4.191 112.984 108.800 -0.011 0.000 2.583 124 G HA2 -0.365 3.596 3.960 0.001 0.000 0.292 124 G HA3 -0.365 3.596 3.960 0.001 0.000 0.292 124 G C 0.486 175.378 174.900 -0.014 0.000 1.203 124 G CA 0.329 45.422 45.100 -0.011 0.000 0.987 124 G HN 0.572 nan 8.290 nan 0.000 0.554 125 E N 1.395 121.586 120.200 -0.015 0.000 2.349 125 E HA 0.295 4.646 4.350 0.001 0.000 0.201 125 E C 0.428 177.014 176.600 -0.024 0.000 1.087 125 E CA 0.035 56.423 56.400 -0.019 0.000 1.128 125 E CB -0.094 29.595 29.700 -0.019 0.000 1.188 125 E HN 0.446 nan 8.360 nan 0.000 0.445 126 Q N -0.018 119.769 119.800 -0.022 0.000 2.423 126 Q HA 0.552 4.893 4.340 0.001 0.000 0.278 126 Q C -0.720 175.266 176.000 -0.022 0.000 1.097 126 Q CA -0.806 54.983 55.803 -0.024 0.000 0.809 126 Q CB 2.694 31.420 28.738 -0.020 0.000 1.391 126 Q HN -0.015 nan 8.270 nan 0.000 0.428 127 R N 0.084 120.570 120.500 -0.023 0.000 2.698 127 R HA 0.804 5.145 4.340 0.001 0.000 0.275 127 R C -1.601 174.687 176.300 -0.020 0.000 1.001 127 R CA -0.672 55.413 56.100 -0.025 0.000 0.896 127 R CB 2.270 32.551 30.300 -0.032 0.000 1.218 127 R HN 0.661 nan 8.270 nan 0.000 0.462 128 A N 2.993 125.798 122.820 -0.026 0.000 2.386 128 A HA 0.575 4.896 4.320 0.001 0.000 0.311 128 A C -0.516 177.027 177.584 -0.068 0.000 1.068 128 A CA -0.713 51.311 52.037 -0.022 0.000 0.743 128 A CB 0.971 19.968 19.000 -0.004 0.000 1.258 128 A HN 0.647 nan 8.150 nan 0.000 0.429 129 I N 3.248 123.748 120.570 -0.117 0.000 2.396 129 I HA 0.098 4.269 4.170 0.001 0.000 0.289 129 I C 0.588 176.583 176.117 -0.204 0.000 1.056 129 I CA 0.015 61.152 61.300 -0.271 0.000 1.365 129 I CB 1.037 38.639 38.000 -0.664 0.000 1.407 129 I HN 0.681 nan 8.210 nan 0.000 0.509 130 L N 5.957 127.087 121.223 -0.154 0.000 2.408 130 L HA 0.389 4.730 4.340 0.001 0.000 0.215 130 L C 0.976 177.800 176.870 -0.076 0.000 1.081 130 L CA 0.079 54.872 54.840 -0.079 0.000 0.840 130 L CB -0.103 41.925 42.059 -0.051 0.000 1.002 130 L HN 0.782 nan 8.230 nan 0.000 0.468 131 G N -0.351 108.370 108.800 -0.131 0.000 2.356 131 G HA2 0.440 4.400 3.960 0.001 0.000 0.294 131 G HA3 0.440 4.400 3.960 0.001 0.000 0.294 131 G C -1.613 173.219 174.900 -0.114 0.000 1.423 131 G CA 0.035 45.083 45.100 -0.087 0.000 0.806 131 G HN -0.143 nan 8.290 nan 0.000 0.527 135 G N 1.522 110.041 108.800 -0.469 0.000 2.645 135 G HA2 -0.115 3.845 3.960 0.001 0.000 0.239 135 G HA3 -0.115 3.845 3.960 0.001 0.000 0.239 135 G C -0.537 173.751 174.900 -1.020 0.000 1.331 135 G CA -0.023 44.608 45.100 -0.783 0.000 0.890 135 G HN 0.421 nan 8.290 nan 0.000 0.572 136 F N 0.316 120.271 119.950 0.008 0.000 2.594 136 F HA 0.684 5.212 4.527 0.001 0.000 0.335 136 F C 1.302 177.104 175.800 0.004 0.000 1.058 136 F CA -0.071 57.931 58.000 0.005 0.000 0.981 136 F CB 1.249 40.251 39.000 0.003 0.000 1.289 136 F HN 0.805 nan 8.300 nan 0.000 0.490 137 T N -0.116 114.554 114.554 0.194 0.000 2.856 137 T HA 0.342 4.692 4.350 0.001 0.000 0.306 137 T C -2.277 172.480 174.700 0.096 0.000 1.062 137 T CA -1.237 60.925 62.100 0.104 0.000 1.083 137 T CB 0.183 69.100 68.868 0.082 0.000 0.984 137 T HN 0.369 nan 8.240 nan 0.000 0.542 138 P HA 0.269 nan 4.420 nan 0.000 0.275 138 P C 0.126 177.446 177.300 0.033 0.000 1.228 138 P CA -0.546 62.582 63.100 0.046 0.000 0.786 138 P CB 0.902 32.621 31.700 0.033 0.000 0.927 139 L N 0.531 121.768 121.223 0.023 0.000 2.585 139 L HA 0.355 4.696 4.340 0.001 0.000 0.226 139 L C 1.278 178.148 176.870 -0.000 0.000 1.113 139 L CA 0.454 55.297 54.840 0.006 0.000 0.876 139 L CB 0.011 42.066 42.059 -0.007 0.000 1.072 139 L HN 0.714 nan 8.230 nan 0.000 0.468 140 G N -0.769 108.033 108.800 0.004 0.000 2.336 140 G HA2 0.330 4.291 3.960 0.001 0.000 0.286 140 G HA3 0.330 4.291 3.960 0.001 0.000 0.286 140 G C -1.857 173.047 174.900 0.005 0.000 1.269 140 G CA -0.510 44.591 45.100 0.001 0.000 0.873 140 G HN -0.311 nan 8.290 nan 0.000 0.494 141 V N 0.935 120.851 119.914 0.004 0.000 2.735 141 V HA 0.543 4.664 4.120 0.001 0.000 0.310 141 V C 0.239 176.339 176.094 0.009 0.000 1.061 141 V CA -0.722 61.584 62.300 0.010 0.000 0.913 141 V CB 1.599 33.428 31.823 0.011 0.000 1.005 141 V HN 1.063 nan 8.190 nan 0.000 0.428 142 E N 2.247 122.458 120.200 0.018 0.000 2.413 142 E HA 0.225 4.576 4.350 0.001 0.000 0.263 142 E C -0.917 175.696 176.600 0.022 0.000 1.015 142 E CA -0.454 55.960 56.400 0.024 0.000 0.916 142 E CB 0.666 30.396 29.700 0.050 0.000 0.947 142 E HN 0.770 nan 8.360 nan 0.000 0.440 143 D N 2.388 122.799 120.400 0.019 0.000 2.549 143 D HA 0.064 4.705 4.640 0.001 0.000 0.270 143 D C 0.613 176.932 176.300 0.032 0.000 1.181 143 D CA -0.671 53.340 54.000 0.019 0.000 1.070 143 D CB 0.367 41.172 40.800 0.009 0.000 1.154 143 D HN 0.394 nan 8.370 nan 0.000 0.602 144 E N -0.318 119.900 120.200 0.029 0.000 2.160 144 E HA -0.136 4.215 4.350 0.001 0.000 0.195 144 E C 1.889 178.520 176.600 0.051 0.000 0.991 144 E CA 1.538 57.960 56.400 0.037 0.000 0.810 144 E CB -0.718 28.999 29.700 0.028 0.000 0.742 144 E HN 0.590 nan 8.360 nan 0.000 0.466 145 A N 1.466 124.314 122.820 0.048 0.000 1.898 145 A HA -0.161 4.159 4.320 0.001 0.000 0.216 145 A C 2.018 179.669 177.584 0.111 0.000 1.181 145 A CA 1.209 53.285 52.037 0.065 0.000 0.620 145 A CB -0.204 18.819 19.000 0.039 0.000 0.819 145 A HN 0.055 nan 8.150 nan 0.000 0.442 146 E N -0.105 120.149 120.200 0.091 0.000 2.152 146 E HA -0.078 4.272 4.350 0.001 0.000 0.192 146 E C 2.176 178.911 176.600 0.223 0.000 0.983 146 E CA 1.060 57.547 56.400 0.144 0.000 0.818 146 E CB -0.436 29.297 29.700 0.055 0.000 0.758 146 E HN 0.400 nan 8.360 nan 0.000 0.467 147 V N 1.658 121.655 119.914 0.137 0.000 2.295 147 V HA -0.247 3.874 4.120 0.001 0.000 0.246 147 V C 2.469 178.631 176.094 0.113 0.000 1.049 147 V CA 1.834 64.202 62.300 0.113 0.000 1.024 147 V CB -0.832 31.032 31.823 0.067 0.000 0.648 147 V HN 0.239 nan 8.190 nan 0.000 0.447 148 A N -1.010 121.877 122.820 0.112 0.000 1.933 148 A HA -0.292 4.029 4.320 0.001 0.000 0.218 148 A C 1.958 179.611 177.584 0.115 0.000 1.175 148 A CA 2.019 54.110 52.037 0.090 0.000 0.628 148 A CB -0.912 18.139 19.000 0.084 0.000 0.814 148 A HN 0.763 nan 8.150 nan 0.000 0.444 149 W N 1.704 123.006 121.300 0.005 0.000 2.355 149 W HA -0.255 4.406 4.660 0.002 0.000 0.309 149 W C 2.481 179.004 176.519 0.007 0.000 1.206 149 W CA 2.284 59.632 57.345 0.005 0.000 1.284 149 W CB -0.137 29.326 29.460 0.005 0.000 1.145 149 W HN 0.424 nan 8.180 nan 0.000 0.502 150 R N 0.360 120.897 120.500 0.061 0.000 2.148 150 R HA -0.018 4.322 4.340 0.001 0.000 0.227 150 R C 1.860 178.025 176.300 -0.225 0.000 1.103 150 R CA 1.536 57.504 56.100 -0.219 0.000 0.983 150 R CB -0.627 29.729 30.300 0.092 0.000 0.874 150 R HN 0.154 nan 8.270 nan 0.000 0.451 151 K N 0.814 121.145 120.400 -0.116 0.000 2.062 151 K HA -0.128 4.193 4.320 0.001 0.000 0.205 151 K C 1.602 178.119 176.600 -0.139 0.000 1.051 151 K CA 1.662 57.893 56.287 -0.093 0.000 0.941 151 K CB -0.175 32.303 32.500 -0.037 0.000 0.719 151 K HN 0.187 nan 8.250 nan 0.000 0.440 152 D N 1.111 121.407 120.400 -0.173 0.000 2.117 152 D HA -0.180 4.461 4.640 0.001 0.000 0.197 152 D C 1.870 178.015 176.300 -0.257 0.000 0.987 152 D CA 0.644 54.536 54.000 -0.180 0.000 0.829 152 D CB 0.053 40.759 40.800 -0.156 0.000 0.961 152 D HN -0.003 nan 8.370 nan 0.000 0.460 153 L N 0.304 121.251 121.223 -0.460 0.000 2.012 153 L HA -0.125 4.216 4.340 0.001 0.000 0.210 153 L C 2.079 178.809 176.870 -0.234 0.000 1.073 153 L CA 1.660 56.221 54.840 -0.466 0.000 0.748 153 L CB -0.599 40.974 42.059 -0.810 0.000 0.891 153 L HN 0.213 nan 8.230 nan 0.000 0.431 154 L N -1.146 119.969 121.223 -0.180 0.000 2.191 154 L HA -0.179 4.162 4.340 0.001 0.000 0.212 154 L C 2.665 179.520 176.870 -0.025 0.000 1.103 154 L CA 0.914 55.727 54.840 -0.044 0.000 0.769 154 L CB -0.467 41.575 42.059 -0.029 0.000 0.908 154 L HN 0.226 nan 8.230 nan 0.000 0.438 155 R N -0.130 120.329 120.500 -0.068 0.000 2.093 155 R HA -0.023 4.317 4.340 0.001 0.000 0.224 155 R C 2.355 178.613 176.300 -0.070 0.000 1.101 155 R CA 0.916 56.982 56.100 -0.057 0.000 0.979 155 R CB -0.233 30.033 30.300 -0.056 0.000 0.877 155 R HN 0.216 nan 8.270 nan 0.000 0.441 156 R N -0.003 120.445 120.500 -0.086 0.000 2.115 156 R HA -0.007 4.333 4.340 0.001 0.000 0.230 156 R C 1.851 178.100 176.300 -0.084 0.000 1.111 156 R CA 1.038 57.090 56.100 -0.080 0.000 0.976 156 R CB -0.282 29.966 30.300 -0.087 0.000 0.870 156 R HN 0.199 nan 8.270 nan 0.000 0.445 157 L N -0.607 120.564 121.223 -0.086 0.000 2.395 157 L HA 0.083 4.424 4.340 0.001 0.000 0.218 157 L C 1.224 177.946 176.870 -0.246 0.000 1.130 157 L CA 0.679 55.450 54.840 -0.115 0.000 0.826 157 L CB -0.024 42.036 42.059 0.003 0.000 0.941 157 L HN 0.504 nan 8.230 nan 0.000 0.451 158 G N -1.208 107.483 108.800 -0.181 0.000 2.141 158 G HA2 -0.337 3.624 3.960 0.001 0.000 0.242 158 G HA3 -0.337 3.624 3.960 0.001 0.000 0.242 158 G C 0.446 175.200 174.900 -0.244 0.000 0.982 158 G CA 0.207 45.181 45.100 -0.210 0.000 0.662 158 G HN 0.389 nan 8.290 nan 0.000 0.527 159 Y N -0.007 120.259 120.300 -0.057 0.000 2.517 159 Y HA 0.304 4.855 4.550 0.001 0.000 0.281 159 Y C 1.523 177.395 175.900 -0.047 0.000 1.125 159 Y CA 0.843 58.912 58.100 -0.052 0.000 1.283 159 Y CB 0.433 38.853 38.460 -0.067 0.000 1.042 159 Y HN 0.016 nan 8.280 nan 0.000 0.547 160 K N 0.294 120.740 120.400 0.077 0.000 2.426 160 K HA 0.386 4.707 4.320 0.001 0.000 0.251 160 K C -1.053 175.546 176.600 -0.001 0.000 0.941 160 K CA -0.607 55.699 56.287 0.032 0.000 0.808 160 K CB 2.608 35.118 32.500 0.017 0.000 1.265 160 K HN -0.139 nan 8.250 nan 0.000 0.432 161 L N 0.000 121.220 121.223 -0.005 0.000 2.949 161 L HA 0.000 4.341 4.340 0.001 0.000 0.249 161 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 161 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502