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 1gzw_1_A DATA FIRST_RESID 1 DATA SEQUENCE ACGLVASNLN LKPGEXLRVR GEVAPDAKSF VLNLGKDSNN LCLHFNPRFN DATA SEQUENCE AHGDANTIVC NSKDGGAWGT EQREAVFPFQ PGSVAEVCIT FDQANLTVKL DATA SEQUENCE PDGYEFKFPN RLNLEAINYM AADGDFKIKC VAFD 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.645 177.584 0.102 0.000 1.274 1 A CA 0.000 52.120 52.037 0.138 0.000 0.836 1 A CB 0.000 19.089 19.000 0.148 0.000 0.831 2 C N 0.177 119.540 119.300 0.105 0.000 2.446 2 C HA 0.373 4.833 4.460 0.000 0.000 0.277 2 C C 2.018 177.050 174.990 0.070 0.000 1.275 2 C CA 1.058 60.128 59.018 0.086 0.000 1.727 2 C CB -1.383 26.415 27.740 0.096 0.000 2.010 2 C HN 1.132 nan 8.230 nan 0.000 0.486 3 G N -0.373 108.475 108.800 0.079 0.000 2.543 3 G HA2 0.480 4.440 3.960 0.000 0.000 0.267 3 G HA3 0.480 4.440 3.960 0.000 0.000 0.267 3 G C -0.587 174.328 174.900 0.026 0.000 1.406 3 G CA -0.452 44.678 45.100 0.049 0.000 1.048 3 G HN 0.273 nan 8.290 nan 0.000 0.548 4 L N -0.348 120.870 121.223 -0.008 0.000 2.559 4 L HA 0.345 4.685 4.340 0.000 0.000 0.282 4 L C -0.229 176.627 176.870 -0.023 0.000 1.232 4 L CA 0.462 55.289 54.840 -0.021 0.000 0.885 4 L CB 0.682 42.710 42.059 -0.052 0.000 1.131 4 L HN 0.099 nan 8.230 nan 0.000 0.498 5 V N 5.169 125.067 119.914 -0.026 0.000 2.577 5 V HA 0.820 4.940 4.120 0.000 0.000 0.303 5 V C -0.185 175.873 176.094 -0.061 0.000 1.042 5 V CA -0.217 62.041 62.300 -0.071 0.000 0.872 5 V CB 1.340 33.162 31.823 -0.001 0.000 0.998 5 V HN 1.040 nan 8.190 nan 0.000 0.423 6 A N 3.670 126.419 122.820 -0.118 0.000 2.356 6 A HA 0.939 5.259 4.320 0.000 0.000 0.310 6 A C -0.144 177.409 177.584 -0.052 0.000 1.075 6 A CA -0.378 51.630 52.037 -0.048 0.000 0.746 6 A CB 1.740 20.755 19.000 0.025 0.000 1.221 6 A HN 1.012 nan 8.150 nan 0.000 0.443 7 S N 1.176 116.875 115.700 -0.000 0.000 2.677 7 S HA 0.657 5.127 4.470 0.000 0.000 0.304 7 S C 0.161 174.751 174.600 -0.016 0.000 1.108 7 S CA -0.395 57.832 58.200 0.044 0.000 0.944 7 S CB 0.917 64.175 63.200 0.096 0.000 1.127 7 S HN 0.919 nan 8.310 nan 0.000 0.511 8 N N -0.481 118.216 118.700 -0.006 0.000 2.776 8 N HA -0.137 4.603 4.740 0.000 0.000 0.250 8 N C 0.673 176.123 175.510 -0.100 0.000 1.112 8 N CA 0.663 53.687 53.050 -0.043 0.000 0.733 8 N CB -1.476 36.981 38.487 -0.050 0.000 1.097 8 N HN 0.567 nan 8.380 nan 0.000 0.558 9 L N 0.111 121.271 121.223 -0.105 0.000 2.079 9 L HA -0.140 4.200 4.340 0.000 0.000 0.210 9 L C 1.301 178.091 176.870 -0.133 0.000 1.081 9 L CA 1.556 56.283 54.840 -0.188 0.000 0.752 9 L CB -0.463 41.546 42.059 -0.083 0.000 0.896 9 L HN 0.443 nan 8.230 nan 0.000 0.433 10 N N -0.047 118.618 118.700 -0.058 0.000 2.727 10 N HA -0.229 4.511 4.740 0.000 0.000 0.249 10 N C -0.395 175.122 175.510 0.011 0.000 1.048 10 N CA 0.205 53.242 53.050 -0.021 0.000 0.714 10 N CB -1.136 37.333 38.487 -0.030 0.000 0.959 10 N HN 0.164 nan 8.380 nan 0.000 0.544 11 L N 0.624 121.862 121.223 0.026 0.000 2.361 11 L HA 0.306 4.646 4.340 0.000 0.000 0.278 11 L C 0.433 177.411 176.870 0.180 0.000 1.113 11 L CA 0.287 55.184 54.840 0.094 0.000 0.849 11 L CB 0.407 42.523 42.059 0.095 0.000 1.155 11 L HN 0.101 nan 8.230 nan 0.000 0.452 12 K N 5.532 126.059 120.400 0.211 0.000 2.132 12 K HA 0.507 4.827 4.320 0.000 0.000 0.241 12 K C -2.399 174.375 176.600 0.291 0.000 1.000 12 K CA -1.841 54.605 56.287 0.266 0.000 0.911 12 K CB 0.496 33.076 32.500 0.133 0.000 1.093 12 K HN 0.380 nan 8.250 nan 0.000 0.460 13 P HA -0.086 nan 4.420 nan 0.000 0.264 13 P C 0.443 177.712 177.300 -0.052 0.000 1.183 13 P CA 1.173 64.166 63.100 -0.179 0.000 0.763 13 P CB 0.402 31.932 31.700 -0.284 0.000 0.807 14 G N 1.627 110.395 108.800 -0.053 0.000 2.217 14 G HA2 -0.215 3.745 3.960 0.000 0.000 0.246 14 G HA3 -0.215 3.745 3.960 0.000 0.000 0.246 14 G C 0.214 175.133 174.900 0.032 0.000 0.990 14 G CA -0.199 44.892 45.100 -0.015 0.000 0.627 14 G HN 0.542 nan 8.290 nan 0.000 0.522 18 R N 4.262 124.656 120.500 -0.176 0.000 2.387 18 R HA 0.888 5.228 4.340 0.000 0.000 0.314 18 R C -1.823 174.381 176.300 -0.160 0.000 0.958 18 R CA -0.548 55.471 56.100 -0.134 0.000 0.846 18 R CB 1.641 31.876 30.300 -0.107 0.000 1.147 18 R HN 0.519 nan 8.270 nan 0.000 0.447 19 V N 5.191 125.055 119.914 -0.083 0.000 2.531 19 V HA 0.497 4.617 4.120 0.000 0.000 0.301 19 V C -0.443 175.681 176.094 0.050 0.000 1.034 19 V CA -0.835 61.439 62.300 -0.043 0.000 0.865 19 V CB 1.706 33.545 31.823 0.027 0.000 0.995 19 V HN 0.738 nan 8.190 nan 0.000 0.424 20 R N 2.574 123.066 120.500 -0.014 0.000 2.534 20 R HA 0.805 5.145 4.340 0.000 0.000 0.301 20 R C -0.257 175.969 176.300 -0.123 0.000 0.961 20 R CA -0.155 55.956 56.100 0.017 0.000 0.871 20 R CB 2.126 32.418 30.300 -0.013 0.000 1.170 20 R HN 0.949 nan 8.270 nan 0.000 0.446 21 G N 1.904 110.652 108.800 -0.086 0.000 2.687 21 G HA2 0.305 4.265 3.960 0.000 0.000 0.291 21 G HA3 0.305 4.265 3.960 0.000 0.000 0.291 21 G C -1.588 173.261 174.900 -0.086 0.000 1.420 21 G CA -0.650 44.213 45.100 -0.395 0.000 0.796 21 G HN 0.531 nan 8.290 nan 0.000 0.485 22 E N -0.338 119.772 120.200 -0.151 0.000 2.158 22 E HA 0.478 4.828 4.350 0.000 0.000 0.271 22 E C -0.685 175.911 176.600 -0.007 0.000 0.911 22 E CA -0.668 55.708 56.400 -0.040 0.000 0.767 22 E CB 2.772 32.437 29.700 -0.057 0.000 1.120 22 E HN 0.201 nan 8.360 nan 0.000 0.405 23 V N 2.576 122.474 119.914 -0.027 0.000 2.498 23 V HA 0.229 4.349 4.120 0.000 0.000 0.279 23 V C 0.520 176.594 176.094 -0.035 0.000 1.048 23 V CA -0.580 61.678 62.300 -0.071 0.000 0.967 23 V CB 1.083 32.831 31.823 -0.125 0.000 0.988 23 V HN 0.831 nan 8.190 nan 0.000 0.473 24 A N 8.456 131.277 122.820 0.001 0.000 2.565 24 A HA 0.202 4.522 4.320 0.000 0.000 0.237 24 A C -0.499 177.050 177.584 -0.058 0.000 1.053 24 A CA -0.435 51.596 52.037 -0.009 0.000 0.755 24 A CB -0.188 18.828 19.000 0.026 0.000 0.980 24 A HN 0.771 nan 8.150 nan 0.000 0.506 25 P HA -0.127 nan 4.420 nan 0.000 0.219 25 P C -0.021 177.224 177.300 -0.092 0.000 1.146 25 P CA 1.550 64.605 63.100 -0.075 0.000 0.808 25 P CB 0.036 31.709 31.700 -0.046 0.000 0.779 26 D N -0.754 119.608 120.400 -0.063 0.000 2.559 26 D HA 0.297 4.937 4.640 0.000 0.000 0.234 26 D C 0.284 176.560 176.300 -0.039 0.000 1.226 26 D CA -0.238 53.730 54.000 -0.053 0.000 0.830 26 D CB -0.022 40.764 40.800 -0.025 0.000 1.028 26 D HN 0.111 nan 8.370 nan 0.000 0.492 27 A N 0.564 123.348 122.820 -0.060 0.000 2.401 27 A HA 0.245 4.565 4.320 0.000 0.000 0.259 27 A C 1.228 178.857 177.584 0.075 0.000 1.103 27 A CA -0.159 51.896 52.037 0.031 0.000 0.789 27 A CB 0.754 19.817 19.000 0.104 0.000 1.035 27 A HN -0.093 nan 8.150 nan 0.000 0.491 28 K N 0.484 120.985 120.400 0.168 0.000 2.400 28 K HA 0.127 4.447 4.320 0.000 0.000 0.194 28 K C 0.254 177.092 176.600 0.397 0.000 1.033 28 K CA 1.107 57.517 56.287 0.206 0.000 1.021 28 K CB 0.089 32.636 32.500 0.079 0.000 0.808 28 K HN 1.015 nan 8.250 nan 0.000 0.505 29 S N -1.646 114.336 115.700 0.470 0.000 2.701 29 S HA 0.468 4.938 4.470 0.000 0.000 0.267 29 S C -1.393 173.423 174.600 0.360 0.000 1.034 29 S CA -1.300 57.112 58.200 0.354 0.000 0.867 29 S CB 0.037 63.258 63.200 0.034 0.000 1.123 29 S HN 0.114 nan 8.310 nan 0.000 0.470 30 F N -0.667 119.281 119.950 -0.003 0.000 2.643 30 F HA 0.956 5.483 4.527 0.000 0.000 0.314 30 F C -1.591 174.098 175.800 -0.185 0.000 1.096 30 F CA -1.182 56.792 58.000 -0.043 0.000 0.953 30 F CB 1.282 40.253 39.000 -0.048 0.000 1.345 30 F HN 0.564 nan 8.300 nan 0.000 0.468 31 V N 2.705 122.662 119.914 0.072 0.000 2.789 31 V HA 0.560 4.680 4.120 0.000 0.000 0.311 31 V C -1.220 174.963 176.094 0.148 0.000 1.073 31 V CA -0.833 61.427 62.300 -0.066 0.000 0.921 31 V CB 2.039 33.892 31.823 0.049 0.000 1.009 31 V HN 0.952 nan 8.190 nan 0.000 0.426 32 L N 3.990 125.269 121.223 0.094 0.000 2.406 32 L HA 0.640 4.980 4.340 0.000 0.000 0.270 32 L C -1.133 175.833 176.870 0.161 0.000 0.982 32 L CA -0.303 54.663 54.840 0.211 0.000 0.843 32 L CB 1.555 43.758 42.059 0.240 0.000 1.225 32 L HN 0.628 nan 8.230 nan 0.000 0.412 33 N N 5.858 124.668 118.700 0.184 0.000 2.405 33 N HA 0.679 5.419 4.740 0.000 0.000 0.299 33 N C -1.217 174.390 175.510 0.162 0.000 1.075 33 N CA -0.293 52.897 53.050 0.234 0.000 0.884 33 N CB 2.604 41.303 38.487 0.354 0.000 1.194 33 N HN 0.533 nan 8.380 nan 0.000 0.491 34 L N 0.505 121.838 121.223 0.183 0.000 2.422 34 L HA 0.826 5.167 4.340 0.000 0.000 0.264 34 L C 0.645 177.619 176.870 0.173 0.000 0.984 34 L CA -0.635 54.286 54.840 0.134 0.000 0.819 34 L CB 2.261 44.352 42.059 0.054 0.000 1.330 34 L HN 0.708 nan 8.230 nan 0.000 0.410 35 G N 1.159 110.062 108.800 0.172 0.000 2.392 35 G HA2 0.062 4.022 3.960 0.000 0.000 0.260 35 G HA3 0.062 4.022 3.960 0.000 0.000 0.260 35 G C -0.461 174.485 174.900 0.078 0.000 1.226 35 G CA -0.081 45.081 45.100 0.104 0.000 0.913 35 G HN 0.512 nan 8.290 nan 0.000 0.483 36 K N -0.096 120.314 120.400 0.018 0.000 2.166 36 K HA 0.250 4.570 4.320 0.000 0.000 0.201 36 K C 0.269 176.831 176.600 -0.063 0.000 1.052 36 K CA 1.877 58.157 56.287 -0.012 0.000 0.969 36 K CB 0.079 32.560 32.500 -0.032 0.000 0.761 36 K HN 0.658 nan 8.250 nan 0.000 0.459 37 D N -2.586 117.679 120.400 -0.224 0.000 2.779 37 D HA -0.041 4.599 4.640 0.000 0.000 0.331 37 D C 0.379 176.157 176.300 -0.871 0.000 1.331 37 D CA -0.206 53.438 54.000 -0.592 0.000 0.866 37 D CB 0.609 41.208 40.800 -0.334 0.000 1.409 37 D HN -0.104 nan 8.370 nan 0.000 0.486 38 S N -0.819 114.277 115.700 -1.007 0.000 2.440 38 S HA -0.173 4.297 4.470 0.000 0.000 0.238 38 S C 0.743 175.167 174.600 -0.293 0.000 1.010 38 S CA 1.000 58.846 58.200 -0.590 0.000 0.972 38 S CB -0.617 62.394 63.200 -0.314 0.000 0.774 38 S HN 0.492 nan 8.310 nan 0.000 0.501 39 N N 1.619 120.155 118.700 -0.273 0.000 2.205 39 N HA 0.172 4.912 4.740 0.000 0.000 0.201 39 N C -0.707 174.684 175.510 -0.198 0.000 1.128 39 N CA 0.048 52.962 53.050 -0.227 0.000 0.867 39 N CB 0.198 38.573 38.487 -0.186 0.000 0.996 39 N HN 0.440 nan 8.380 nan 0.000 0.503 40 N N 1.171 119.771 118.700 -0.166 0.000 2.664 40 N HA 0.289 5.029 4.740 0.000 0.000 0.257 40 N C -1.081 174.407 175.510 -0.037 0.000 1.108 40 N CA -0.132 52.862 53.050 -0.094 0.000 0.822 40 N CB 1.838 40.278 38.487 -0.077 0.000 1.199 40 N HN -0.008 nan 8.380 nan 0.000 0.529 41 L N 1.215 122.445 121.223 0.011 0.000 2.296 41 L HA 0.408 4.748 4.340 0.000 0.000 0.286 41 L C 1.699 178.669 176.870 0.167 0.000 1.023 41 L CA -0.878 54.028 54.840 0.112 0.000 0.812 41 L CB 1.592 43.753 42.059 0.170 0.000 1.223 41 L HN 0.546 nan 8.230 nan 0.000 0.421 42 C N 1.524 120.923 119.300 0.165 0.000 2.514 42 C HA 0.393 4.853 4.460 0.000 0.000 0.271 42 C C 0.318 175.502 174.990 0.323 0.000 1.399 42 C CA -0.265 58.889 59.018 0.228 0.000 1.765 42 C CB -0.596 27.235 27.740 0.151 0.000 1.893 42 C HN 0.635 nan 8.230 nan 0.000 0.531 43 L N 0.747 122.108 121.223 0.231 0.000 2.596 43 L HA 0.463 4.803 4.340 0.000 0.000 0.265 43 L C -1.191 175.788 176.870 0.181 0.000 0.962 43 L CA -0.444 54.484 54.840 0.146 0.000 0.891 43 L CB 0.859 42.976 42.059 0.098 0.000 1.248 43 L HN 0.400 nan 8.230 nan 0.000 0.410 44 H N 4.867 123.970 119.070 0.056 0.000 2.661 44 H HA 0.410 4.966 4.556 0.000 0.000 0.290 44 H C -1.662 173.660 175.328 -0.010 0.000 1.082 44 H CA -0.413 55.701 56.048 0.111 0.000 1.234 44 H CB 0.570 30.473 29.762 0.235 0.000 1.387 44 H HN 0.493 nan 8.280 nan 0.000 0.476 45 F N 5.497 125.211 119.950 -0.394 0.000 2.375 45 F HA 0.274 4.801 4.527 -0.000 0.000 0.362 45 F C -0.349 175.054 175.800 -0.660 0.000 1.129 45 F CA -0.372 57.375 58.000 -0.421 0.000 1.154 45 F CB 0.240 39.086 39.000 -0.257 0.000 1.205 45 F HN 0.683 nan 8.300 nan 0.000 0.513 46 N N 7.775 125.838 118.700 -1.062 0.000 2.804 46 N HA 0.346 5.086 4.740 0.000 0.000 0.251 46 N C -2.917 172.018 175.510 -0.958 0.000 1.250 46 N CA -1.886 50.575 53.050 -0.982 0.000 0.820 46 N CB 1.005 39.043 38.487 -0.748 0.000 1.156 46 N HN 0.203 nan 8.380 nan 0.000 0.512 47 P HA 0.123 nan 4.420 nan 0.000 0.271 47 P C -1.006 175.888 177.300 -0.678 0.000 1.233 47 P CA 0.190 62.692 63.100 -0.996 0.000 0.764 47 P CB 0.510 31.249 31.700 -1.601 0.000 0.825 48 R N 3.340 123.633 120.500 -0.345 0.000 2.265 48 R HA 0.356 4.696 4.340 0.000 0.000 0.328 48 R C 0.403 176.459 176.300 -0.406 0.000 0.969 48 R CA -0.400 55.514 56.100 -0.310 0.000 0.832 48 R CB 0.600 30.781 30.300 -0.198 0.000 1.139 48 R HN 0.421 nan 8.270 nan 0.000 0.457 49 F N 0.608 120.552 119.950 -0.009 0.000 2.149 49 F HA 0.028 4.555 4.527 0.000 0.000 0.294 49 F C 1.176 176.888 175.800 -0.147 0.000 1.095 49 F CA 0.509 58.458 58.000 -0.086 0.000 1.276 49 F CB 0.258 39.302 39.000 0.074 0.000 1.023 49 F HN 0.382 nan 8.300 nan 0.000 0.480 50 N N 0.212 118.966 118.700 0.090 0.000 2.839 50 N HA 0.460 5.200 4.740 0.000 0.000 0.230 50 N C -1.733 173.752 175.510 -0.042 0.000 1.388 50 N CA 0.133 53.181 53.050 -0.003 0.000 0.747 50 N CB 0.736 39.233 38.487 0.016 0.000 1.411 50 N HN 0.143 nan 8.380 nan 0.000 0.556 51 A N 1.501 124.268 122.820 -0.088 0.000 2.566 51 A HA 0.561 4.881 4.320 0.000 0.000 0.297 51 A C -0.412 177.087 177.584 -0.142 0.000 1.059 51 A CA -0.485 51.439 52.037 -0.188 0.000 0.691 51 A CB 0.678 19.570 19.000 -0.182 0.000 1.282 51 A HN 0.587 nan 8.150 nan 0.000 0.401 52 H N 0.623 119.661 119.070 -0.053 0.000 2.741 52 H HA -0.253 4.303 4.556 0.000 0.000 0.305 52 H C 1.488 176.776 175.328 -0.067 0.000 1.169 52 H CA 2.052 58.063 56.048 -0.062 0.000 1.144 52 H CB -1.392 28.320 29.762 -0.083 0.000 1.397 52 H HN 2.479 nan 8.280 nan 0.000 0.409 53 G N -0.475 108.322 108.800 -0.006 0.000 2.199 53 G HA2 -0.263 3.697 3.960 0.000 0.000 0.254 53 G HA3 -0.263 3.697 3.960 0.000 0.000 0.254 53 G C -0.012 174.861 174.900 -0.047 0.000 0.982 53 G CA 0.397 45.483 45.100 -0.022 0.000 0.632 53 G HN 0.532 nan 8.290 nan 0.000 0.529 54 D N 1.061 121.427 120.400 -0.056 0.000 2.210 54 D HA 0.604 5.244 4.640 0.000 0.000 0.249 54 D C 0.254 176.469 176.300 -0.142 0.000 1.078 54 D CA 0.768 54.706 54.000 -0.103 0.000 0.875 54 D CB 1.594 42.324 40.800 -0.116 0.000 1.175 54 D HN 0.668 nan 8.370 nan 0.000 0.440 55 A N 2.680 125.391 122.820 -0.181 0.000 2.323 55 A HA 0.389 4.709 4.320 0.000 0.000 0.305 55 A C -0.154 177.201 177.584 -0.382 0.000 1.275 55 A CA -0.695 51.212 52.037 -0.217 0.000 0.804 55 A CB 0.213 19.127 19.000 -0.145 0.000 1.152 55 A HN 0.532 nan 8.150 nan 0.000 0.487 56 N N 0.582 118.889 118.700 -0.655 0.000 2.671 56 N HA -0.140 4.601 4.740 0.000 0.000 0.261 56 N C -0.269 174.548 175.510 -1.156 0.000 1.053 56 N CA 1.812 53.970 53.050 -1.487 0.000 0.732 56 N CB -0.839 37.083 38.487 -0.943 0.000 0.887 56 N HN 1.108 nan 8.380 nan 0.000 0.546 57 T N -1.403 112.713 114.554 -0.730 0.000 2.971 57 T HA 0.622 4.972 4.350 0.000 0.000 0.304 57 T C -0.133 174.546 174.700 -0.036 0.000 1.038 57 T CA -0.865 61.114 62.100 -0.203 0.000 1.007 57 T CB 0.965 69.719 68.868 -0.190 0.000 1.055 57 T HN 0.200 nan 8.240 nan 0.000 0.451 58 I N 4.354 124.939 120.570 0.025 0.000 2.379 58 I HA 0.348 4.518 4.170 0.000 0.000 0.290 58 I C -0.185 175.757 176.117 -0.292 0.000 1.063 58 I CA -0.655 60.511 61.300 -0.223 0.000 1.351 58 I CB 1.138 38.991 38.000 -0.245 0.000 1.410 58 I HN 0.390 nan 8.210 nan 0.000 0.505 59 V N 6.554 126.248 119.914 -0.366 0.000 2.417 59 V HA 0.349 4.469 4.120 0.000 0.000 0.291 59 V C -0.175 175.721 176.094 -0.330 0.000 1.024 59 V CA -0.419 61.710 62.300 -0.285 0.000 0.861 59 V CB 1.618 33.293 31.823 -0.246 0.000 0.985 59 V HN 0.811 nan 8.190 nan 0.000 0.436 60 C N 4.615 123.778 119.300 -0.227 0.000 2.561 60 C HA 0.691 5.151 4.460 0.000 0.000 0.319 60 C C 0.150 175.011 174.990 -0.215 0.000 1.198 60 C CA -0.678 58.157 59.018 -0.305 0.000 1.665 60 C CB 1.176 28.676 27.740 -0.400 0.000 2.258 60 C HN 1.052 nan 8.230 nan 0.000 0.493 61 N N -0.432 118.152 118.700 -0.194 0.000 2.927 61 N HA 0.563 5.303 4.740 0.000 0.000 0.248 61 N C -1.174 174.567 175.510 0.385 0.000 1.443 61 N CA -0.238 52.941 53.050 0.215 0.000 0.870 61 N CB 1.885 40.471 38.487 0.164 0.000 1.444 61 N HN 0.792 nan 8.380 nan 0.000 0.519 62 S N 0.343 116.394 115.700 0.586 0.000 2.704 62 S HA 0.580 5.050 4.470 0.000 0.000 0.305 62 S C -0.870 173.961 174.600 0.384 0.000 1.107 62 S CA -0.697 57.799 58.200 0.493 0.000 0.993 62 S CB 2.200 65.665 63.200 0.441 0.000 1.110 62 S HN 0.557 nan 8.310 nan 0.000 0.534 63 K N 0.481 120.987 120.400 0.176 0.000 2.541 63 K HA 0.360 4.680 4.320 0.000 0.000 0.250 63 K C -2.287 174.272 176.600 -0.069 0.000 0.950 63 K CA -0.321 55.917 56.287 -0.081 0.000 0.805 63 K CB 1.421 33.679 32.500 -0.404 0.000 1.166 63 K HN 0.707 nan 8.250 nan 0.000 0.430 64 D N 2.783 123.139 120.400 -0.073 0.000 2.425 64 D HA 0.319 4.959 4.640 0.000 0.000 0.240 64 D C 0.514 176.760 176.300 -0.090 0.000 1.080 64 D CA 0.428 54.397 54.000 -0.052 0.000 0.836 64 D CB 1.377 42.174 40.800 -0.006 0.000 1.125 64 D HN 0.773 nan 8.370 nan 0.000 0.525 65 G N 2.793 111.535 108.800 -0.096 0.000 2.283 65 G HA2 -0.113 3.847 3.960 0.000 0.000 0.280 65 G HA3 -0.113 3.847 3.960 0.000 0.000 0.280 65 G C 1.086 175.903 174.900 -0.139 0.000 1.029 65 G CA 0.763 45.803 45.100 -0.100 0.000 0.840 65 G HN 1.560 nan 8.290 nan 0.000 0.505 66 G N -2.373 106.301 108.800 -0.209 0.000 2.175 66 G HA2 0.208 4.168 3.960 0.000 0.000 0.244 66 G HA3 0.208 4.168 3.960 0.000 0.000 0.244 66 G C 0.609 175.293 174.900 -0.361 0.000 0.982 66 G CA 1.148 46.075 45.100 -0.288 0.000 0.641 66 G HN 2.306 nan 8.290 nan 0.000 0.527 67 A N -0.165 122.497 122.820 -0.263 0.000 2.276 67 A HA 0.633 4.953 4.320 0.000 0.000 0.316 67 A C 0.052 177.542 177.584 -0.158 0.000 1.229 67 A CA -0.529 51.392 52.037 -0.194 0.000 0.851 67 A CB 0.401 19.360 19.000 -0.069 0.000 1.165 67 A HN 0.543 nan 8.150 nan 0.000 0.513 68 W N 2.154 123.437 121.300 -0.028 0.000 2.181 68 W HA 0.411 5.071 4.660 -0.000 0.000 0.335 68 W C 1.096 177.621 176.519 0.010 0.000 1.310 68 W CA 0.504 57.834 57.345 -0.025 0.000 1.226 68 W CB 0.968 30.392 29.460 -0.059 0.000 1.155 68 W HN 0.936 nan 8.180 nan 0.000 0.565 69 G N 0.949 109.963 108.800 0.358 0.000 2.531 69 G HA2 0.334 4.294 3.960 0.000 0.000 0.253 69 G HA3 0.334 4.294 3.960 0.000 0.000 0.253 69 G C -0.726 174.293 174.900 0.199 0.000 1.439 69 G CA -0.701 44.538 45.100 0.231 0.000 1.056 69 G HN 0.279 nan 8.290 nan 0.000 0.555 70 T N 1.486 116.135 114.554 0.157 0.000 2.761 70 T HA 0.292 4.642 4.350 0.000 0.000 0.296 70 T C 0.111 174.907 174.700 0.160 0.000 0.934 70 T CA 0.048 62.219 62.100 0.118 0.000 1.091 70 T CB 0.840 69.755 68.868 0.079 0.000 0.896 70 T HN 0.418 nan 8.240 nan 0.000 0.515 71 E N 2.404 122.664 120.200 0.099 0.000 2.404 71 E HA 0.182 4.532 4.350 0.000 0.000 0.261 71 E C 0.066 176.739 176.600 0.122 0.000 1.074 71 E CA -0.271 56.184 56.400 0.091 0.000 0.917 71 E CB 0.751 30.436 29.700 -0.025 0.000 0.965 71 E HN 0.519 nan 8.360 nan 0.000 0.433 72 Q N 1.916 121.810 119.800 0.156 0.000 2.375 72 Q HA 0.405 4.745 4.340 0.000 0.000 0.271 72 Q C -1.190 174.819 176.000 0.014 0.000 1.074 72 Q CA -0.725 55.167 55.803 0.149 0.000 0.808 72 Q CB 1.411 30.365 28.738 0.360 0.000 1.327 72 Q HN 0.389 nan 8.270 nan 0.000 0.441 73 R N 1.843 122.326 120.500 -0.029 0.000 2.686 73 R HA 0.410 4.750 4.340 0.000 0.000 0.286 73 R C -0.907 175.314 176.300 -0.131 0.000 0.969 73 R CA -0.896 55.144 56.100 -0.101 0.000 0.898 73 R CB 1.695 31.944 30.300 -0.084 0.000 1.183 73 R HN 0.583 nan 8.270 nan 0.000 0.456 74 E N 0.648 120.727 120.200 -0.201 0.000 2.254 74 E HA 0.298 4.648 4.350 0.000 0.000 0.261 74 E C 0.115 176.638 176.600 -0.128 0.000 1.051 74 E CA -0.478 55.794 56.400 -0.212 0.000 0.902 74 E CB 1.532 31.003 29.700 -0.381 0.000 1.168 74 E HN 0.723 nan 8.360 nan 0.000 0.423 75 A N 0.340 123.087 122.820 -0.122 0.000 2.275 75 A HA 0.191 4.511 4.320 0.000 0.000 0.212 75 A C 0.649 178.119 177.584 -0.191 0.000 1.201 75 A CA 0.253 52.212 52.037 -0.131 0.000 0.843 75 A CB -0.050 18.893 19.000 -0.095 0.000 0.873 75 A HN 0.279 nan 8.150 nan 0.000 0.492 76 V N -5.572 114.194 119.914 -0.246 0.000 3.102 76 V HA 0.848 4.968 4.120 0.000 0.000 0.312 76 V C -0.848 175.233 176.094 -0.023 0.000 1.135 76 V CA -1.160 61.011 62.300 -0.215 0.000 1.022 76 V CB 1.774 33.323 31.823 -0.457 0.000 1.056 76 V HN 0.258 nan 8.190 nan 0.000 0.436 77 F N 3.867 123.712 119.950 -0.174 0.000 3.050 77 F HA 0.609 5.136 4.527 -0.000 0.000 0.382 77 F C -2.398 173.298 175.800 -0.173 0.000 1.246 77 F CA -1.294 56.634 58.000 -0.119 0.000 1.217 77 F CB 2.110 41.067 39.000 -0.072 0.000 1.795 77 F HN 0.524 nan 8.300 nan 0.000 0.622 78 P HA 0.232 nan 4.420 nan 0.000 0.214 78 P C -1.152 175.614 177.300 -0.890 0.000 1.807 78 P CA 0.352 63.090 63.100 -0.602 0.000 0.921 78 P CB -0.383 30.984 31.700 -0.556 0.000 1.835 79 F N 0.221 120.056 119.950 -0.192 0.000 2.629 79 F HA 0.578 5.105 4.527 0.000 0.000 0.316 79 F C 0.111 176.157 175.800 0.410 0.000 1.081 79 F CA -0.611 57.383 58.000 -0.010 0.000 0.954 79 F CB 1.820 40.669 39.000 -0.252 0.000 1.337 79 F HN -0.083 nan 8.300 nan 0.000 0.474 80 Q N -0.002 120.227 119.800 0.716 0.000 2.438 80 Q HA 0.435 4.775 4.340 0.000 0.000 0.272 80 Q C -3.484 172.551 176.000 0.058 0.000 0.994 80 Q CA -2.206 53.885 55.803 0.480 0.000 0.887 80 Q CB 1.742 30.631 28.738 0.251 0.000 1.432 80 Q HN 0.207 nan 8.270 nan 0.000 0.392 81 P HA 0.161 nan 4.420 nan 0.000 0.267 81 P C 0.780 177.976 177.300 -0.173 0.000 1.200 81 P CA 2.033 64.834 63.100 -0.498 0.000 0.772 81 P CB 0.270 31.629 31.700 -0.568 0.000 0.855 82 G N 0.789 109.517 108.800 -0.120 0.000 2.166 82 G HA2 -0.226 3.734 3.960 0.000 0.000 0.260 82 G HA3 -0.226 3.734 3.960 0.000 0.000 0.260 82 G C 0.274 175.162 174.900 -0.020 0.000 0.986 82 G CA 0.299 45.365 45.100 -0.057 0.000 0.683 82 G HN 0.597 nan 8.290 nan 0.000 0.527 83 S N -1.614 114.088 115.700 0.004 0.000 2.677 83 S HA 0.725 5.195 4.470 0.000 0.000 0.304 83 S C 0.377 175.012 174.600 0.059 0.000 1.108 83 S CA -0.454 57.771 58.200 0.041 0.000 0.944 83 S CB 2.485 65.731 63.200 0.077 0.000 1.127 83 S HN 0.635 nan 8.310 nan 0.000 0.511 84 V N 1.356 121.311 119.914 0.068 0.000 2.924 84 V HA 0.617 4.737 4.120 0.000 0.000 0.305 84 V C 0.261 176.453 176.094 0.165 0.000 1.073 84 V CA -0.173 62.178 62.300 0.085 0.000 1.098 84 V CB 0.922 32.781 31.823 0.060 0.000 1.000 84 V HN 0.971 nan 8.190 nan 0.000 0.484 85 A N 3.695 126.644 122.820 0.215 0.000 2.402 85 A HA 0.710 5.030 4.320 0.000 0.000 0.291 85 A C -0.662 177.133 177.584 0.352 0.000 1.051 85 A CA -0.565 51.681 52.037 0.349 0.000 0.716 85 A CB 1.262 20.361 19.000 0.165 0.000 1.223 85 A HN 0.844 nan 8.150 nan 0.000 0.425 86 E N 1.608 122.002 120.200 0.322 0.000 2.234 86 E HA 0.656 5.006 4.350 0.000 0.000 0.266 86 E C -1.134 175.588 176.600 0.203 0.000 0.877 86 E CA -0.686 55.846 56.400 0.220 0.000 0.758 86 E CB 2.001 31.770 29.700 0.116 0.000 1.170 86 E HN 0.964 nan 8.360 nan 0.000 0.415 87 V N 0.536 120.521 119.914 0.117 0.000 2.925 87 V HA 0.694 4.814 4.120 0.000 0.000 0.311 87 V C -0.945 175.111 176.094 -0.064 0.000 1.104 87 V CA -0.907 61.397 62.300 0.008 0.000 0.954 87 V CB 1.485 33.212 31.823 -0.162 0.000 1.022 87 V HN 0.802 nan 8.190 nan 0.000 0.427 88 C N 4.622 123.867 119.300 -0.091 0.000 2.319 88 C HA 0.750 5.210 4.460 0.000 0.000 0.323 88 C C -0.076 174.834 174.990 -0.133 0.000 1.277 88 C CA -0.421 58.540 59.018 -0.094 0.000 1.517 88 C CB -0.070 27.633 27.740 -0.062 0.000 2.206 88 C HN 0.812 nan 8.230 nan 0.000 0.486 89 I N 2.979 123.478 120.570 -0.118 0.000 2.389 89 I HA 0.359 4.529 4.170 0.000 0.000 0.288 89 I C 0.027 176.128 176.117 -0.027 0.000 0.999 89 I CA 0.182 61.417 61.300 -0.109 0.000 1.129 89 I CB 1.768 39.696 38.000 -0.121 0.000 1.288 89 I HN 0.540 nan 8.210 nan 0.000 0.444 90 T N 6.158 120.706 114.554 -0.010 0.000 2.794 90 T HA 0.383 4.733 4.350 0.000 0.000 0.280 90 T C -0.649 174.135 174.700 0.139 0.000 0.987 90 T CA -0.323 61.807 62.100 0.049 0.000 0.993 90 T CB 1.024 69.894 68.868 0.005 0.000 0.939 90 T HN 0.297 nan 8.240 nan 0.000 0.449 91 F N 3.212 123.162 119.950 0.001 0.000 2.408 91 F HA 0.509 5.036 4.527 0.001 0.000 0.344 91 F C -0.358 175.451 175.800 0.015 0.000 1.112 91 F CA -0.461 57.550 58.000 0.019 0.000 1.096 91 F CB 0.676 39.697 39.000 0.035 0.000 1.129 91 F HN 0.433 nan 8.300 nan 0.000 0.486 92 D N 3.524 123.631 120.400 -0.488 0.000 2.596 92 D HA 0.113 4.754 4.640 0.000 0.000 0.234 92 D C 0.244 176.168 176.300 -0.626 0.000 1.181 92 D CA -0.327 53.368 54.000 -0.508 0.000 0.856 92 D CB 2.001 42.680 40.800 -0.201 0.000 1.498 92 D HN 0.476 nan 8.370 nan 0.000 0.446 93 Q N 1.074 120.609 119.800 -0.441 0.000 2.084 93 Q HA -0.075 4.265 4.340 0.000 0.000 0.202 93 Q C 1.434 177.357 176.000 -0.128 0.000 0.978 93 Q CA 2.263 57.898 55.803 -0.281 0.000 0.844 93 Q CB -0.168 28.467 28.738 -0.171 0.000 0.898 93 Q HN 0.541 nan 8.270 nan 0.000 0.426 94 A N -0.599 122.160 122.820 -0.101 0.000 1.911 94 A HA 0.120 4.440 4.320 0.000 0.000 0.212 94 A C 0.616 178.187 177.584 -0.022 0.000 1.189 94 A CA 0.637 52.645 52.037 -0.048 0.000 0.639 94 A CB 0.142 19.116 19.000 -0.044 0.000 0.839 94 A HN 0.368 nan 8.150 nan 0.000 0.449 95 N N -1.521 117.166 118.700 -0.021 0.000 2.416 95 N HA 0.535 5.275 4.740 0.000 0.000 0.276 95 N C -1.889 173.665 175.510 0.072 0.000 1.261 95 N CA -0.458 52.611 53.050 0.032 0.000 0.790 95 N CB 1.601 40.100 38.487 0.020 0.000 1.554 95 N HN 0.059 nan 8.380 nan 0.000 0.481 96 L N 0.720 122.036 121.223 0.155 0.000 2.322 96 L HA 0.483 4.823 4.340 0.000 0.000 0.279 96 L C 0.324 177.224 176.870 0.050 0.000 1.036 96 L CA -0.108 54.834 54.840 0.170 0.000 0.807 96 L CB 1.533 43.742 42.059 0.251 0.000 1.226 96 L HN 0.418 nan 8.230 nan 0.000 0.433 97 T N 2.086 116.624 114.554 -0.027 0.000 2.792 97 T HA 0.575 4.925 4.350 0.000 0.000 0.280 97 T C -0.563 173.989 174.700 -0.247 0.000 0.990 97 T CA -0.444 61.574 62.100 -0.137 0.000 0.960 97 T CB 1.443 70.253 68.868 -0.097 0.000 0.939 97 T HN 0.175 nan 8.240 nan 0.000 0.439 98 V N 4.028 123.637 119.914 -0.508 0.000 2.417 98 V HA 0.504 4.624 4.120 0.000 0.000 0.291 98 V C 0.090 175.936 176.094 -0.413 0.000 1.024 98 V CA -0.856 61.095 62.300 -0.582 0.000 0.861 98 V CB 1.596 32.801 31.823 -1.030 0.000 0.985 98 V HN 0.714 nan 8.190 nan 0.000 0.436 99 K N 5.081 125.357 120.400 -0.207 0.000 2.274 99 K HA 0.687 5.007 4.320 0.000 0.000 0.262 99 K C -1.030 175.575 176.600 0.008 0.000 0.961 99 K CA -0.593 55.647 56.287 -0.078 0.000 0.833 99 K CB 1.228 33.689 32.500 -0.065 0.000 1.102 99 K HN 0.603 nan 8.250 nan 0.000 0.436 100 L N 5.269 126.558 121.223 0.110 0.000 2.431 100 L HA 0.364 4.704 4.340 0.000 0.000 0.260 100 L C -1.590 175.315 176.870 0.059 0.000 1.098 100 L CA -2.421 52.498 54.840 0.132 0.000 0.800 100 L CB 0.863 43.038 42.059 0.193 0.000 1.210 100 L HN 0.561 nan 8.230 nan 0.000 0.465 101 P HA -0.199 nan 4.420 nan 0.000 0.216 101 P C 0.601 177.900 177.300 -0.002 0.000 1.154 101 P CA 1.335 64.432 63.100 -0.004 0.000 0.865 101 P CB -0.019 31.653 31.700 -0.047 0.000 0.789 102 D N -2.080 118.314 120.400 -0.010 0.000 2.371 102 D HA 0.006 4.646 4.640 0.000 0.000 0.221 102 D C 1.488 177.824 176.300 0.061 0.000 0.986 102 D CA 1.116 55.125 54.000 0.016 0.000 0.899 102 D CB -1.050 39.751 40.800 0.001 0.000 0.902 102 D HN 0.292 nan 8.370 nan 0.000 0.530 103 G N -0.689 108.155 108.800 0.073 0.000 2.194 103 G HA2 -0.314 3.646 3.960 0.000 0.000 0.236 103 G HA3 -0.314 3.646 3.960 0.000 0.000 0.236 103 G C -0.060 174.904 174.900 0.108 0.000 0.987 103 G CA 0.028 45.169 45.100 0.069 0.000 0.635 103 G HN 0.469 nan 8.290 nan 0.000 0.520 104 Y N 2.496 122.816 120.300 0.034 0.000 2.511 104 Y HA 0.509 5.059 4.550 0.000 0.000 0.332 104 Y C 0.522 176.488 175.900 0.110 0.000 1.177 104 Y CA 0.328 58.472 58.100 0.072 0.000 1.422 104 Y CB 0.517 39.026 38.460 0.081 0.000 1.271 104 Y HN 0.331 nan 8.280 nan 0.000 0.550 105 E N 6.213 126.157 120.200 -0.427 0.000 2.256 105 E HA 0.456 4.806 4.350 0.000 0.000 0.267 105 E C -1.565 174.853 176.600 -0.303 0.000 0.892 105 E CA -0.873 55.363 56.400 -0.273 0.000 0.775 105 E CB 2.028 31.612 29.700 -0.193 0.000 1.207 105 E HN 0.512 nan 8.360 nan 0.000 0.420 106 F N -0.939 118.907 119.950 -0.175 0.000 2.662 106 F HA 0.635 5.162 4.527 -0.000 0.000 0.312 106 F C -1.124 174.698 175.800 0.037 0.000 1.113 106 F CA -1.155 56.803 58.000 -0.069 0.000 0.951 106 F CB 1.181 40.220 39.000 0.066 0.000 1.344 106 F HN 0.087 nan 8.300 nan 0.000 0.462 107 K N 1.124 121.661 120.400 0.228 0.000 2.267 107 K HA 0.651 4.971 4.320 0.000 0.000 0.246 107 K C -2.123 174.702 176.600 0.374 0.000 0.954 107 K CA -0.838 55.541 56.287 0.152 0.000 0.824 107 K CB 2.692 35.244 32.500 0.087 0.000 1.167 107 K HN 0.658 nan 8.250 nan 0.000 0.431 108 F N 3.613 123.642 119.950 0.131 0.000 2.557 108 F HA 0.321 4.848 4.527 0.000 0.000 0.316 108 F C -2.427 173.450 175.800 0.128 0.000 1.141 108 F CA -2.355 55.752 58.000 0.179 0.000 0.922 108 F CB 1.558 40.693 39.000 0.225 0.000 1.194 108 F HN 0.313 nan 8.300 nan 0.000 0.443 109 P HA -0.017 nan 4.420 nan 0.000 0.265 109 P C -0.712 176.501 177.300 -0.145 0.000 1.193 109 P CA 0.035 62.988 63.100 -0.245 0.000 0.765 109 P CB 0.686 32.211 31.700 -0.291 0.000 0.823 110 N N 3.105 121.816 118.700 0.018 0.000 3.050 110 N HA 0.036 4.776 4.740 0.000 0.000 0.289 110 N C 1.208 176.761 175.510 0.071 0.000 1.209 110 N CA -0.137 52.990 53.050 0.127 0.000 1.154 110 N CB -0.431 38.169 38.487 0.189 0.000 1.444 110 N HN 0.210 nan 8.380 nan 0.000 0.529 111 R N 0.389 120.907 120.500 0.030 0.000 2.105 111 R HA -0.109 4.231 4.340 0.000 0.000 0.239 111 R C 0.888 177.220 176.300 0.053 0.000 1.135 111 R CA 1.160 57.272 56.100 0.021 0.000 0.967 111 R CB -0.095 30.213 30.300 0.012 0.000 0.861 111 R HN 0.318 nan 8.270 nan 0.000 0.442 112 L N 0.622 121.896 121.223 0.085 0.000 2.552 112 L HA 0.021 4.361 4.340 0.000 0.000 0.227 112 L C -0.025 176.892 176.870 0.078 0.000 1.146 112 L CA 0.938 55.822 54.840 0.074 0.000 0.858 112 L CB -0.935 41.171 42.059 0.078 0.000 0.969 112 L HN 0.279 nan 8.230 nan 0.000 0.451 113 N N -0.984 117.773 118.700 0.095 0.000 2.754 113 N HA -0.204 4.536 4.740 0.000 0.000 0.248 113 N C -0.355 175.237 175.510 0.136 0.000 1.093 113 N CA -0.267 52.841 53.050 0.096 0.000 0.699 113 N CB -1.082 37.440 38.487 0.057 0.000 1.016 113 N HN 0.070 nan 8.380 nan 0.000 0.552 114 L N 1.217 122.559 121.223 0.198 0.000 2.485 114 L HA 0.011 4.351 4.340 0.000 0.000 0.275 114 L C 1.607 178.717 176.870 0.401 0.000 1.207 114 L CA 1.092 56.068 54.840 0.226 0.000 0.855 114 L CB 0.539 42.681 42.059 0.140 0.000 1.114 114 L HN 0.141 nan 8.230 nan 0.000 0.485 115 E N 1.841 122.216 120.200 0.291 0.000 2.476 115 E HA 0.433 4.783 4.350 0.000 0.000 0.199 115 E C -0.296 176.569 176.600 0.440 0.000 1.021 115 E CA 0.171 56.751 56.400 0.299 0.000 0.907 115 E CB 0.634 30.421 29.700 0.144 0.000 0.974 115 E HN 0.643 nan 8.360 nan 0.000 0.489 116 A N 0.957 123.978 122.820 0.335 0.000 2.599 116 A HA 0.512 4.832 4.320 0.000 0.000 0.294 116 A C -1.552 175.905 177.584 -0.211 0.000 1.055 116 A CA -0.709 51.420 52.037 0.153 0.000 0.683 116 A CB 0.923 19.991 19.000 0.113 0.000 1.278 116 A HN 0.080 nan 8.150 nan 0.000 0.412 117 I N 1.632 122.006 120.570 -0.327 0.000 2.330 117 I HA 0.288 4.458 4.170 0.000 0.000 0.289 117 I C 0.262 176.329 176.117 -0.084 0.000 1.001 117 I CA -0.284 60.847 61.300 -0.283 0.000 1.193 117 I CB 1.608 39.387 38.000 -0.368 0.000 1.345 117 I HN 0.831 nan 8.210 nan 0.000 0.461 118 N N 3.988 122.678 118.700 -0.016 0.000 2.197 118 N HA 0.078 4.818 4.740 0.000 0.000 0.201 118 N C -0.765 174.808 175.510 0.105 0.000 1.148 118 N CA -0.166 52.900 53.050 0.027 0.000 0.883 118 N CB 0.685 39.188 38.487 0.026 0.000 1.012 118 N HN 0.509 nan 8.380 nan 0.000 0.507 119 Y N 1.262 121.548 120.300 -0.023 0.000 2.425 119 Y HA 0.586 5.136 4.550 -0.000 0.000 0.344 119 Y C -1.316 174.604 175.900 0.034 0.000 0.969 119 Y CA -1.076 57.027 58.100 0.006 0.000 1.052 119 Y CB 1.121 39.583 38.460 0.003 0.000 1.215 119 Y HN -0.236 nan 8.280 nan 0.000 0.451 120 M N 5.665 124.928 119.600 -0.561 0.000 2.378 120 M HA 0.853 5.333 4.480 0.000 0.000 0.289 120 M C -2.143 173.803 176.300 -0.590 0.000 1.136 120 M CA -0.582 54.477 55.300 -0.402 0.000 0.917 120 M CB 2.064 34.608 32.600 -0.095 0.000 1.669 120 M HN 0.873 nan 8.290 nan 0.000 0.461 121 A N 3.004 125.623 122.820 -0.335 0.000 2.513 121 A HA 0.864 5.184 4.320 0.000 0.000 0.296 121 A C -1.580 176.039 177.584 0.059 0.000 1.052 121 A CA -0.436 51.500 52.037 -0.169 0.000 0.714 121 A CB 1.343 20.240 19.000 -0.171 0.000 1.279 121 A HN 1.059 nan 8.150 nan 0.000 0.397 122 A N 2.067 124.950 122.820 0.104 0.000 2.306 122 A HA 0.764 5.084 4.320 0.000 0.000 0.330 122 A C -0.027 177.683 177.584 0.210 0.000 1.146 122 A CA -0.181 52.000 52.037 0.240 0.000 0.827 122 A CB 0.438 19.574 19.000 0.226 0.000 1.178 122 A HN 1.035 nan 8.150 nan 0.000 0.490 123 D N 0.513 121.073 120.400 0.268 0.000 2.511 123 D HA 0.345 4.986 4.640 0.000 0.000 0.276 123 D C 1.246 177.660 176.300 0.191 0.000 1.220 123 D CA 0.163 54.291 54.000 0.214 0.000 1.077 123 D CB -0.005 40.927 40.800 0.219 0.000 1.126 123 D HN 0.432 nan 8.370 nan 0.000 0.583 124 G N -1.269 107.624 108.800 0.155 0.000 2.535 124 G HA2 -0.176 3.784 3.960 0.000 0.000 0.218 124 G HA3 -0.176 3.784 3.960 0.000 0.000 0.218 124 G C 0.697 175.677 174.900 0.132 0.000 1.122 124 G CA 0.383 45.556 45.100 0.121 0.000 0.769 124 G HN 0.508 nan 8.290 nan 0.000 0.549 125 D N -1.064 119.453 120.400 0.195 0.000 2.369 125 D HA 0.121 4.761 4.640 0.000 0.000 0.211 125 D C -0.647 175.804 176.300 0.252 0.000 1.077 125 D CA -0.197 53.927 54.000 0.206 0.000 0.842 125 D CB 0.533 41.487 40.800 0.256 0.000 0.947 125 D HN 0.200 nan 8.370 nan 0.000 0.509 126 F N 2.127 122.099 119.950 0.037 0.000 2.513 126 F HA 0.262 4.790 4.527 0.000 0.000 0.358 126 F C -0.258 175.514 175.800 -0.048 0.000 1.118 126 F CA -1.392 56.566 58.000 -0.071 0.000 1.037 126 F CB 0.985 40.003 39.000 0.031 0.000 1.276 126 F HN -0.409 nan 8.300 nan 0.000 0.446 127 K N 7.604 127.860 120.400 -0.241 0.000 2.250 127 K HA 0.333 4.653 4.320 0.000 0.000 0.280 127 K C -0.387 175.921 176.600 -0.487 0.000 1.098 127 K CA -0.559 55.559 56.287 -0.281 0.000 0.916 127 K CB 0.309 32.722 32.500 -0.145 0.000 1.209 127 K HN 0.473 nan 8.250 nan 0.000 0.461 128 I N 4.975 125.239 120.570 -0.510 0.000 2.668 128 I HA -0.065 4.105 4.170 0.000 0.000 0.285 128 I C 1.122 177.073 176.117 -0.276 0.000 1.168 128 I CA 0.445 61.457 61.300 -0.480 0.000 1.424 128 I CB 0.710 38.512 38.000 -0.330 0.000 1.377 128 I HN 0.668 nan 8.210 nan 0.000 0.560 129 K N 4.799 125.055 120.400 -0.240 0.000 2.335 129 K HA 0.165 4.485 4.320 0.000 0.000 0.195 129 K C 0.218 176.750 176.600 -0.113 0.000 1.058 129 K CA 0.550 56.751 56.287 -0.144 0.000 0.988 129 K CB 0.234 32.666 32.500 -0.113 0.000 0.880 129 K HN 0.864 nan 8.250 nan 0.000 0.513 130 C N -2.091 117.132 119.300 -0.128 0.000 3.283 130 C HA 0.724 5.184 4.460 0.000 0.000 0.359 130 C C -0.940 173.961 174.990 -0.149 0.000 1.160 130 C CA -1.112 57.839 59.018 -0.110 0.000 1.232 130 C CB 1.073 28.764 27.740 -0.082 0.000 1.571 130 C HN -0.108 nan 8.230 nan 0.000 0.522 131 V N 1.755 121.559 119.914 -0.183 0.000 2.623 131 V HA 0.853 4.973 4.120 0.000 0.000 0.304 131 V C 0.251 176.075 176.094 -0.450 0.000 1.054 131 V CA 0.116 62.210 62.300 -0.343 0.000 0.882 131 V CB 1.684 33.267 31.823 -0.401 0.000 1.002 131 V HN 1.562 nan 8.190 nan 0.000 0.424 132 A N 4.584 127.113 122.820 -0.486 0.000 2.331 132 A HA 0.937 5.257 4.320 0.000 0.000 0.320 132 A C -1.232 176.059 177.584 -0.487 0.000 1.138 132 A CA -0.332 51.491 52.037 -0.356 0.000 0.790 132 A CB 0.755 19.660 19.000 -0.159 0.000 1.206 132 A HN 0.608 nan 8.150 nan 0.000 0.470 133 F N 1.898 121.845 119.950 -0.006 0.000 2.427 133 F HA 0.473 5.000 4.527 -0.000 0.000 0.346 133 F C 0.733 176.536 175.800 0.005 0.000 1.120 133 F CA -0.087 57.912 58.000 -0.001 0.000 1.033 133 F CB 1.213 40.211 39.000 -0.002 0.000 1.126 133 F HN 0.866 nan 8.300 nan 0.000 0.462 134 D N 0.000 120.502 120.400 0.169 0.000 6.856 134 D HA 0.000 4.640 4.640 0.000 0.000 0.175 134 D CA 0.000 54.064 54.000 0.106 0.000 0.868 134 D CB 0.000 40.866 40.800 0.111 0.000 0.688 134 D HN 0.000 nan 8.370 nan 0.000 0.683