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 188l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAAI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.758 176.300 -0.903 0.000 1.140 1 M CA 0.000 54.764 55.300 -0.893 0.000 0.988 1 M CB 0.000 31.709 32.600 -1.485 0.000 1.302 2 N N 1.971 120.198 118.700 -0.789 0.000 3.020 2 N HA 0.479 5.218 4.740 -0.001 0.000 0.248 2 N C -0.119 175.217 175.510 -0.291 0.000 1.480 2 N CA -0.737 52.089 53.050 -0.373 0.000 0.874 2 N CB 0.315 38.755 38.487 -0.077 0.000 1.433 2 N HN 0.571 nan 8.380 nan 0.000 0.530 3 I N -0.203 120.318 120.570 -0.083 0.000 2.194 3 I HA -0.086 4.083 4.170 -0.001 0.000 0.246 3 I C 1.172 177.123 176.117 -0.277 0.000 1.093 3 I CA 1.532 62.722 61.300 -0.183 0.000 1.355 3 I CB -0.587 37.248 38.000 -0.275 0.000 1.046 3 I HN 0.624 nan 8.210 nan 0.000 0.413 4 F N 0.842 120.702 119.950 -0.149 0.000 2.146 4 F HA -0.149 4.378 4.527 -0.001 0.000 0.298 4 F C 2.501 178.333 175.800 0.052 0.000 1.096 4 F CA 1.722 59.673 58.000 -0.081 0.000 1.275 4 F CB -0.694 38.237 39.000 -0.115 0.000 1.008 4 F HN 0.133 nan 8.300 nan 0.000 0.480 5 E N -0.153 120.099 120.200 0.087 0.000 2.152 5 E HA -0.220 4.129 4.350 -0.001 0.000 0.192 5 E C 2.197 178.731 176.600 -0.110 0.000 0.983 5 E CA 1.067 57.453 56.400 -0.023 0.000 0.818 5 E CB -0.258 29.354 29.700 -0.146 0.000 0.758 5 E HN 0.434 nan 8.360 nan 0.000 0.467 6 M N 0.782 120.230 119.600 -0.252 0.000 2.067 6 M HA -0.179 4.300 4.480 -0.001 0.000 0.260 6 M C 2.089 178.282 176.300 -0.179 0.000 1.069 6 M CA 1.567 56.624 55.300 -0.404 0.000 1.117 6 M CB -0.013 32.295 32.600 -0.486 0.000 1.334 6 M HN 0.119 nan 8.290 nan 0.000 0.407 7 L N -0.179 120.980 121.223 -0.106 0.000 2.141 7 L HA -0.170 4.169 4.340 -0.001 0.000 0.209 7 L C 2.614 179.450 176.870 -0.058 0.000 1.094 7 L CA 1.021 55.806 54.840 -0.091 0.000 0.763 7 L CB -0.545 41.395 42.059 -0.199 0.000 0.908 7 L HN 0.356 nan 8.230 nan 0.000 0.437 8 R N 0.628 121.130 120.500 0.003 0.000 2.120 8 R HA -0.137 4.202 4.340 -0.001 0.000 0.234 8 R C 2.045 178.321 176.300 -0.039 0.000 1.123 8 R CA 1.471 57.518 56.100 -0.088 0.000 0.975 8 R CB -0.295 29.992 30.300 -0.021 0.000 0.866 8 R HN 0.274 nan 8.270 nan 0.000 0.446 9 I N 0.295 120.877 120.570 0.020 0.000 2.233 9 I HA -0.203 3.966 4.170 -0.001 0.000 0.243 9 I C 1.429 177.601 176.117 0.091 0.000 1.093 9 I CA 1.301 62.645 61.300 0.074 0.000 1.380 9 I CB -0.202 37.901 38.000 0.173 0.000 1.067 9 I HN 0.171 nan 8.210 nan 0.000 0.413 10 D N 0.473 120.948 120.400 0.125 0.000 2.178 10 D HA -0.134 4.505 4.640 -0.001 0.000 0.202 10 D C 2.022 178.374 176.300 0.087 0.000 0.974 10 D CA 1.107 55.187 54.000 0.133 0.000 0.841 10 D CB -0.016 40.892 40.800 0.179 0.000 0.953 10 D HN 0.366 nan 8.370 nan 0.000 0.478 11 E N -0.139 120.087 120.200 0.044 0.000 2.389 11 E HA 0.237 4.586 4.350 -0.001 0.000 0.199 11 E C 1.377 177.987 176.600 0.018 0.000 0.978 11 E CA 0.476 56.916 56.400 0.066 0.000 0.912 11 E CB 0.893 30.641 29.700 0.080 0.000 0.907 11 E HN 0.175 nan 8.360 nan 0.000 0.494 12 G N 1.773 110.551 108.800 -0.037 0.000 2.750 12 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.228 12 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.228 12 G C -0.959 173.884 174.900 -0.095 0.000 1.367 12 G CA -0.115 44.944 45.100 -0.070 0.000 0.871 12 G HN 0.175 nan 8.290 nan 0.000 0.560 13 L N -0.216 120.945 121.223 -0.103 0.000 2.476 13 L HA 0.867 5.207 4.340 -0.001 0.000 0.269 13 L C -0.206 176.607 176.870 -0.096 0.000 0.965 13 L CA -0.687 54.103 54.840 -0.084 0.000 0.845 13 L CB 1.810 43.824 42.059 -0.075 0.000 1.259 13 L HN 0.818 nan 8.230 nan 0.000 0.403 14 R N 5.112 125.576 120.500 -0.059 0.000 2.575 14 R HA 0.517 4.856 4.340 -0.001 0.000 0.293 14 R C 0.092 176.436 176.300 0.073 0.000 0.983 14 R CA -0.665 55.400 56.100 -0.060 0.000 0.887 14 R CB 1.912 32.033 30.300 -0.299 0.000 1.184 14 R HN 0.717 nan 8.270 nan 0.000 0.445 15 L N 1.424 122.677 121.223 0.050 0.000 2.592 15 L HA 0.176 4.515 4.340 -0.001 0.000 0.227 15 L C 0.405 177.326 176.870 0.086 0.000 1.127 15 L CA 0.353 55.232 54.840 0.065 0.000 0.884 15 L CB -0.107 41.972 42.059 0.033 0.000 1.065 15 L HN 0.327 nan 8.230 nan 0.000 0.457 16 K N 0.803 121.274 120.400 0.118 0.000 2.318 16 K HA 0.419 4.738 4.320 -0.001 0.000 0.249 16 K C -0.393 176.337 176.600 0.216 0.000 0.942 16 K CA -0.559 55.803 56.287 0.124 0.000 0.808 16 K CB 1.262 33.814 32.500 0.088 0.000 1.189 16 K HN -0.095 nan 8.250 nan 0.000 0.428 17 I N 5.364 126.025 120.570 0.153 0.000 2.906 17 I HA -0.073 4.096 4.170 -0.001 0.000 0.301 17 I C -0.211 176.069 176.117 0.272 0.000 1.221 17 I CA 0.711 62.102 61.300 0.153 0.000 1.435 17 I CB -0.368 37.651 38.000 0.031 0.000 1.345 17 I HN 0.644 nan 8.210 nan 0.000 0.558 18 Y N 4.757 125.159 120.300 0.171 0.000 2.669 18 Y HA 0.668 5.217 4.550 -0.001 0.000 0.335 18 Y C -0.974 175.033 175.900 0.179 0.000 1.116 18 Y CA -1.733 56.462 58.100 0.158 0.000 1.081 18 Y CB 0.824 39.339 38.460 0.091 0.000 1.297 18 Y HN 0.243 nan 8.280 nan 0.000 0.484 19 K N 2.140 122.632 120.400 0.154 0.000 2.183 19 K HA 0.208 4.527 4.320 -0.001 0.000 0.274 19 K C -0.774 175.857 176.600 0.052 0.000 1.009 19 K CA -0.788 55.470 56.287 -0.049 0.000 0.888 19 K CB 1.095 33.519 32.500 -0.125 0.000 1.078 19 K HN 0.843 nan 8.250 nan 0.000 0.459 20 D N 0.768 121.132 120.400 -0.060 0.000 2.376 20 D HA -0.082 4.557 4.640 -0.001 0.000 0.268 20 D C 1.176 177.490 176.300 0.024 0.000 1.252 20 D CA -0.087 53.952 54.000 0.065 0.000 1.041 20 D CB -0.117 40.715 40.800 0.053 0.000 1.109 20 D HN 0.559 nan 8.370 nan 0.000 0.552 21 T N -3.102 111.480 114.554 0.047 0.000 2.881 21 T HA -0.122 4.227 4.350 -0.001 0.000 0.270 21 T C 1.102 175.759 174.700 -0.073 0.000 1.068 21 T CA 0.924 63.029 62.100 0.008 0.000 1.131 21 T CB -0.222 68.673 68.868 0.044 0.000 0.871 21 T HN 0.383 nan 8.240 nan 0.000 0.479 22 E N 0.833 120.940 120.200 -0.155 0.000 2.474 22 E HA 0.255 4.604 4.350 -0.001 0.000 0.195 22 E C 1.559 177.778 176.600 -0.634 0.000 1.039 22 E CA 0.537 56.722 56.400 -0.358 0.000 0.881 22 E CB 0.239 29.706 29.700 -0.389 0.000 0.970 22 E HN 0.742 nan 8.360 nan 0.000 0.486 23 G N 1.233 109.755 108.800 -0.462 0.000 2.132 23 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.234 23 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.234 23 G C -0.350 174.245 174.900 -0.507 0.000 0.989 23 G CA -0.072 44.767 45.100 -0.434 0.000 0.676 23 G HN 0.132 nan 8.290 nan 0.000 0.522 24 Y N -0.314 119.862 120.300 -0.207 0.000 2.361 24 Y HA 0.636 5.185 4.550 -0.001 0.000 0.332 24 Y C 0.658 176.409 175.900 -0.249 0.000 1.101 24 Y CA -2.082 55.873 58.100 -0.242 0.000 1.137 24 Y CB 0.552 38.938 38.460 -0.124 0.000 1.207 24 Y HN 0.155 nan 8.280 nan 0.000 0.463 25 Y N 1.703 122.050 120.300 0.078 0.000 2.650 25 Y HA 0.229 4.778 4.550 -0.002 0.000 0.331 25 Y C 0.713 176.533 175.900 -0.133 0.000 1.165 25 Y CA 0.232 58.298 58.100 -0.055 0.000 1.473 25 Y CB 0.027 38.480 38.460 -0.013 0.000 1.224 25 Y HN 0.546 nan 8.280 nan 0.000 0.533 26 T N 4.412 118.867 114.554 -0.166 0.000 2.841 26 T HA 0.744 5.093 4.350 -0.001 0.000 0.296 26 T C -1.185 173.306 174.700 -0.349 0.000 1.166 26 T CA -0.719 61.188 62.100 -0.321 0.000 1.007 26 T CB 2.142 70.631 68.868 -0.631 0.000 1.253 26 T HN 0.521 nan 8.240 nan 0.000 0.511 27 I N -0.923 119.617 120.570 -0.051 0.000 3.149 27 I HA 0.559 4.729 4.170 -0.001 0.000 0.310 27 I C 0.580 176.890 176.117 0.322 0.000 1.343 27 I CA 0.361 61.786 61.300 0.209 0.000 0.955 27 I CB 1.497 39.590 38.000 0.154 0.000 1.309 27 I HN 0.906 nan 8.210 nan 0.000 0.478 28 G N 3.612 112.590 108.800 0.295 0.000 2.561 28 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.289 28 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.289 28 G C -0.092 174.907 174.900 0.166 0.000 1.169 28 G CA 0.445 45.654 45.100 0.183 0.000 0.980 28 G HN 0.771 nan 8.290 nan 0.000 0.550 29 I N 2.580 123.211 120.570 0.103 0.000 2.417 29 I HA 0.484 4.653 4.170 -0.001 0.000 0.283 29 I C 1.346 177.593 176.117 0.217 0.000 1.121 29 I CA 0.664 61.950 61.300 -0.023 0.000 1.211 29 I CB 0.279 37.949 38.000 -0.550 0.000 1.492 29 I HN 1.783 nan 8.210 nan 0.000 0.522 30 G N 2.806 111.802 108.800 0.326 0.000 2.198 30 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.260 30 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.260 30 G C 0.122 175.179 174.900 0.262 0.000 1.025 30 G CA 0.027 45.356 45.100 0.381 0.000 0.769 30 G HN 0.755 nan 8.290 nan 0.000 0.507 31 H N -0.373 118.788 119.070 0.152 0.000 2.846 31 H HA 0.537 5.093 4.556 -0.001 0.000 0.278 31 H C 0.648 175.972 175.328 -0.007 0.000 1.117 31 H CA -0.793 55.288 56.048 0.055 0.000 1.406 31 H CB 0.446 30.261 29.762 0.088 0.000 1.445 31 H HN 0.386 nan 8.280 nan 0.000 0.469 32 L N 5.582 126.558 121.223 -0.411 0.000 2.410 32 L HA 0.090 4.429 4.340 -0.001 0.000 0.273 32 L C -0.164 176.547 176.870 -0.265 0.000 1.152 32 L CA 0.377 55.060 54.840 -0.263 0.000 0.855 32 L CB 0.386 42.302 42.059 -0.238 0.000 1.129 32 L HN 0.853 nan 8.230 nan 0.000 0.463 33 L N 3.103 124.289 121.223 -0.061 0.000 2.200 33 L HA 0.265 4.604 4.340 -0.001 0.000 0.200 33 L C 0.792 177.654 176.870 -0.012 0.000 1.072 33 L CA 0.744 55.596 54.840 0.019 0.000 0.787 33 L CB -0.089 42.018 42.059 0.080 0.000 0.957 33 L HN 0.809 nan 8.230 nan 0.000 0.459 34 T N -1.917 112.633 114.554 -0.006 0.000 2.907 34 T HA 0.182 4.531 4.350 -0.001 0.000 0.344 34 T C -0.423 174.233 174.700 -0.073 0.000 1.675 34 T CA -0.648 61.432 62.100 -0.033 0.000 1.076 34 T CB 1.361 70.251 68.868 0.036 0.000 1.483 34 T HN -0.002 nan 8.240 nan 0.000 0.487 35 K N 1.038 121.311 120.400 -0.213 0.000 2.379 35 K HA 0.192 4.512 4.320 -0.001 0.000 0.194 35 K C 1.067 177.657 176.600 -0.017 0.000 1.031 35 K CA 0.049 56.105 56.287 -0.386 0.000 1.037 35 K CB 0.264 32.349 32.500 -0.691 0.000 0.824 35 K HN 0.513 nan 8.250 nan 0.000 0.516 36 S N 2.030 117.750 115.700 0.033 0.000 2.572 36 S HA 0.079 4.548 4.470 -0.001 0.000 0.279 36 S C -1.739 172.973 174.600 0.187 0.000 1.341 36 S CA -1.229 57.027 58.200 0.093 0.000 1.043 36 S CB 0.663 63.906 63.200 0.072 0.000 0.887 36 S HN -0.043 nan 8.310 nan 0.000 0.516 37 P HA 0.133 nan 4.420 nan 0.000 0.249 37 P C 0.038 177.521 177.300 0.304 0.000 1.229 37 P CA 0.075 63.283 63.100 0.179 0.000 0.788 37 P CB -0.011 31.747 31.700 0.097 0.000 1.072 38 S N 0.677 116.527 115.700 0.250 0.000 2.439 38 S HA 0.187 4.656 4.470 -0.001 0.000 0.282 38 S C 1.087 175.716 174.600 0.048 0.000 1.170 38 S CA -0.666 57.626 58.200 0.152 0.000 1.054 38 S CB 0.026 63.266 63.200 0.067 0.000 0.956 38 S HN -0.137 nan 8.310 nan 0.000 0.490 39 L N 6.307 127.475 121.223 -0.092 0.000 2.131 39 L HA -0.032 4.307 4.340 -0.001 0.000 0.210 39 L C 1.840 178.541 176.870 -0.282 0.000 1.092 39 L CA 1.821 56.382 54.840 -0.464 0.000 0.759 39 L CB -0.794 41.088 42.059 -0.294 0.000 0.903 39 L HN 0.669 nan 8.230 nan 0.000 0.435 40 N N 0.135 118.758 118.700 -0.128 0.000 2.106 40 N HA -0.123 4.616 4.740 -0.001 0.000 0.188 40 N C 1.845 177.313 175.510 -0.070 0.000 1.029 40 N CA 1.521 54.522 53.050 -0.082 0.000 0.848 40 N CB -0.352 38.111 38.487 -0.040 0.000 1.007 40 N HN 0.487 nan 8.380 nan 0.000 0.423 41 A N 1.376 124.169 122.820 -0.046 0.000 1.908 41 A HA -0.057 4.262 4.320 -0.001 0.000 0.218 41 A C 2.411 179.971 177.584 -0.041 0.000 1.181 41 A CA 2.038 54.062 52.037 -0.022 0.000 0.627 41 A CB -0.765 18.244 19.000 0.015 0.000 0.818 41 A HN 0.345 nan 8.150 nan 0.000 0.445 42 A N -0.423 122.338 122.820 -0.099 0.000 1.902 42 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 42 A C 2.106 179.628 177.584 -0.105 0.000 1.181 42 A CA 1.839 53.802 52.037 -0.123 0.000 0.623 42 A CB -0.396 18.387 19.000 -0.363 0.000 0.818 42 A HN 0.534 nan 8.150 nan 0.000 0.443 43 K N -0.447 119.877 120.400 -0.128 0.000 2.211 43 K HA -0.062 4.257 4.320 -0.001 0.000 0.203 43 K C 2.365 178.939 176.600 -0.044 0.000 1.050 43 K CA 1.129 57.368 56.287 -0.080 0.000 0.945 43 K CB -0.115 32.337 32.500 -0.081 0.000 0.732 43 K HN 0.457 nan 8.250 nan 0.000 0.451 44 S N 0.839 116.516 115.700 -0.038 0.000 2.368 44 S HA -0.124 4.345 4.470 -0.001 0.000 0.224 44 S C 1.765 176.360 174.600 -0.009 0.000 1.029 44 S CA 1.069 59.256 58.200 -0.020 0.000 0.988 44 S CB -0.026 63.163 63.200 -0.018 0.000 0.838 44 S HN 0.182 nan 8.310 nan 0.000 0.462 45 E N 1.021 121.219 120.200 -0.004 0.000 2.072 45 E HA -0.091 4.258 4.350 -0.001 0.000 0.191 45 E C 2.086 178.699 176.600 0.023 0.000 0.985 45 E CA 0.804 57.213 56.400 0.015 0.000 0.801 45 E CB -0.699 29.017 29.700 0.026 0.000 0.750 45 E HN 0.465 nan 8.360 nan 0.000 0.452 46 L N 2.069 123.300 121.223 0.012 0.000 1.989 46 L HA -0.199 4.141 4.340 -0.001 0.000 0.211 46 L C 1.552 178.421 176.870 -0.003 0.000 1.071 46 L CA 2.014 56.860 54.840 0.010 0.000 0.749 46 L CB -0.657 41.402 42.059 0.000 0.000 0.890 46 L HN -0.060 nan 8.230 nan 0.000 0.431 47 D N -0.432 119.964 120.400 -0.007 0.000 2.144 47 D HA -0.231 4.408 4.640 -0.001 0.000 0.199 47 D C 2.144 178.441 176.300 -0.006 0.000 0.984 47 D CA 1.468 55.463 54.000 -0.008 0.000 0.834 47 D CB -0.093 40.701 40.800 -0.009 0.000 0.955 47 D HN 0.441 nan 8.370 nan 0.000 0.465 48 K N 0.745 121.144 120.400 -0.002 0.000 2.057 48 K HA -0.087 4.232 4.320 -0.001 0.000 0.207 48 K C 1.985 178.585 176.600 0.000 0.000 1.049 48 K CA 1.294 57.581 56.287 0.001 0.000 0.931 48 K CB -0.017 32.487 32.500 0.006 0.000 0.714 48 K HN 0.019 nan 8.250 nan 0.000 0.440 49 A N 1.128 123.948 122.820 -0.001 0.000 1.898 49 A HA -0.102 4.217 4.320 -0.001 0.000 0.216 49 A C 1.976 179.538 177.584 -0.037 0.000 1.181 49 A CA 1.309 53.334 52.037 -0.020 0.000 0.620 49 A CB -0.368 18.605 19.000 -0.045 0.000 0.819 49 A HN 0.311 nan 8.150 nan 0.000 0.442 50 I N -1.265 119.287 120.570 -0.031 0.000 2.716 50 I HA 0.088 4.257 4.170 -0.001 0.000 0.259 50 I C 1.751 177.859 176.117 -0.014 0.000 1.172 50 I CA 1.316 62.600 61.300 -0.026 0.000 1.478 50 I CB -1.653 36.334 38.000 -0.021 0.000 1.104 50 I HN 0.539 nan 8.210 nan 0.000 0.439 51 G N 2.971 111.764 108.800 -0.011 0.000 2.204 51 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.244 51 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.244 51 G C 0.321 175.217 174.900 -0.006 0.000 1.062 51 G CA 0.480 45.576 45.100 -0.007 0.000 0.798 51 G HN 0.652 nan 8.290 nan 0.000 0.496 52 R N -1.968 118.529 120.500 -0.006 0.000 2.728 52 R HA 0.372 4.711 4.340 -0.001 0.000 0.274 52 R C -1.291 175.005 176.300 -0.006 0.000 1.032 52 R CA -0.796 55.301 56.100 -0.005 0.000 0.866 52 R CB 0.033 30.330 30.300 -0.004 0.000 1.263 52 R HN 0.044 nan 8.270 nan 0.000 0.475 53 N N 0.822 119.519 118.700 -0.005 0.000 2.402 53 N HA 0.034 4.773 4.740 -0.001 0.000 0.259 53 N C 0.799 176.306 175.510 -0.006 0.000 1.167 53 N CA 0.442 53.488 53.050 -0.006 0.000 0.949 53 N CB 1.197 39.680 38.487 -0.006 0.000 1.212 53 N HN 0.641 nan 8.380 nan 0.000 0.493 54 T N 0.086 114.636 114.554 -0.007 0.000 3.035 54 T HA 0.023 4.372 4.350 -0.001 0.000 0.259 54 T C 0.949 175.646 174.700 -0.004 0.000 1.078 54 T CA 0.102 62.200 62.100 -0.004 0.000 1.132 54 T CB -0.067 68.799 68.868 -0.003 0.000 0.900 54 T HN 0.516 nan 8.240 nan 0.000 0.480 55 N N 0.876 119.571 118.700 -0.009 0.000 2.776 55 N HA -0.157 4.582 4.740 -0.001 0.000 0.250 55 N C 0.947 176.452 175.510 -0.009 0.000 1.112 55 N CA 1.469 54.513 53.050 -0.010 0.000 0.733 55 N CB -1.615 36.869 38.487 -0.005 0.000 1.097 55 N HN 1.177 nan 8.380 nan 0.000 0.558 56 G N -2.901 105.891 108.800 -0.012 0.000 2.162 56 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.260 56 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.260 56 G C -0.080 174.830 174.900 0.017 0.000 0.976 56 G CA 0.487 45.583 45.100 -0.007 0.000 0.655 56 G HN 0.915 nan 8.290 nan 0.000 0.533 57 V N 1.570 121.493 119.914 0.016 0.000 2.656 57 V HA 0.808 4.927 4.120 -0.001 0.000 0.307 57 V C 0.402 176.508 176.094 0.021 0.000 1.051 57 V CA -0.378 61.937 62.300 0.025 0.000 0.893 57 V CB 1.930 33.765 31.823 0.019 0.000 0.999 57 V HN 0.769 nan 8.190 nan 0.000 0.426 58 I N 0.763 121.350 120.570 0.027 0.000 3.145 58 I HA 0.892 5.061 4.170 -0.001 0.000 0.313 58 I C 0.151 176.280 176.117 0.021 0.000 1.122 58 I CA -0.631 60.682 61.300 0.021 0.000 0.987 58 I CB 2.576 40.590 38.000 0.022 0.000 1.236 58 I HN 0.651 nan 8.210 nan 0.000 0.453 59 T N -0.902 113.661 114.554 0.015 0.000 2.881 59 T HA 0.322 4.671 4.350 -0.001 0.000 0.278 59 T C 0.749 175.460 174.700 0.018 0.000 0.982 59 T CA -0.490 61.618 62.100 0.014 0.000 0.989 59 T CB 1.795 70.668 68.868 0.009 0.000 1.058 59 T HN 0.904 nan 8.240 nan 0.000 0.529 60 K N 0.321 120.730 120.400 0.014 0.000 2.103 60 K HA -0.187 4.132 4.320 -0.001 0.000 0.207 60 K C 1.515 178.129 176.600 0.024 0.000 1.048 60 K CA 1.949 58.245 56.287 0.016 0.000 0.930 60 K CB -0.425 32.080 32.500 0.008 0.000 0.716 60 K HN 0.671 nan 8.250 nan 0.000 0.444 61 D N 0.295 120.706 120.400 0.019 0.000 2.097 61 D HA -0.131 4.508 4.640 -0.001 0.000 0.195 61 D C 1.603 177.920 176.300 0.029 0.000 0.989 61 D CA 1.353 55.365 54.000 0.021 0.000 0.827 61 D CB 0.100 40.907 40.800 0.012 0.000 0.966 61 D HN 0.337 nan 8.370 nan 0.000 0.456 62 E N 0.161 120.374 120.200 0.022 0.000 2.106 62 E HA -0.132 4.218 4.350 -0.001 0.000 0.192 62 E C 2.099 178.716 176.600 0.029 0.000 0.984 62 E CA 0.873 57.283 56.400 0.017 0.000 0.806 62 E CB -0.089 29.615 29.700 0.007 0.000 0.750 62 E HN 0.230 nan 8.360 nan 0.000 0.458 63 A N 1.643 124.487 122.820 0.041 0.000 1.883 63 A HA -0.271 4.048 4.320 -0.001 0.000 0.217 63 A C 1.937 179.590 177.584 0.115 0.000 1.186 63 A CA 1.696 53.770 52.037 0.062 0.000 0.624 63 A CB -0.499 18.530 19.000 0.048 0.000 0.822 63 A HN 0.173 nan 8.150 nan 0.000 0.444 64 E N -0.720 119.549 120.200 0.114 0.000 2.204 64 E HA -0.189 4.160 4.350 -0.001 0.000 0.195 64 E C 2.034 178.752 176.600 0.197 0.000 0.990 64 E CA 1.281 57.796 56.400 0.191 0.000 0.821 64 E CB -0.084 29.695 29.700 0.132 0.000 0.750 64 E HN 0.682 nan 8.360 nan 0.000 0.477 65 K N 0.971 121.439 120.400 0.114 0.000 2.025 65 K HA -0.104 4.215 4.320 -0.001 0.000 0.207 65 K C 2.038 178.704 176.600 0.111 0.000 1.049 65 K CA 0.757 57.096 56.287 0.086 0.000 0.933 65 K CB 0.023 32.547 32.500 0.039 0.000 0.714 65 K HN 0.050 nan 8.250 nan 0.000 0.438 66 L N 0.218 121.496 121.223 0.092 0.000 2.042 66 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 66 L C 2.418 179.462 176.870 0.290 0.000 1.076 66 L CA 1.023 55.905 54.840 0.070 0.000 0.749 66 L CB -0.551 41.444 42.059 -0.107 0.000 0.893 66 L HN 0.216 nan 8.230 nan 0.000 0.432 67 F N 1.525 121.581 119.950 0.176 0.000 2.102 67 F HA -0.212 4.315 4.527 -0.001 0.000 0.298 67 F C 2.487 178.480 175.800 0.322 0.000 1.105 67 F CA 1.467 59.639 58.000 0.287 0.000 1.239 67 F CB -0.596 38.561 39.000 0.261 0.000 0.991 67 F HN 0.115 nan 8.300 nan 0.000 0.474 68 N N 0.548 119.422 118.700 0.290 0.000 2.104 68 N HA -0.215 4.524 4.740 -0.001 0.000 0.190 68 N C 1.814 177.415 175.510 0.152 0.000 1.024 68 N CA 1.791 54.953 53.050 0.186 0.000 0.853 68 N CB -0.580 37.965 38.487 0.097 0.000 1.008 68 N HN 0.546 nan 8.380 nan 0.000 0.424 69 Q N 0.255 120.143 119.800 0.147 0.000 2.119 69 Q HA -0.087 4.252 4.340 -0.001 0.000 0.201 69 Q C 1.019 177.097 176.000 0.129 0.000 0.972 69 Q CA 0.922 56.793 55.803 0.113 0.000 0.847 69 Q CB 0.005 28.801 28.738 0.096 0.000 0.903 69 Q HN 0.324 nan 8.270 nan 0.000 0.433 70 D N 0.106 120.630 120.400 0.208 0.000 2.144 70 D HA -0.091 4.548 4.640 -0.001 0.000 0.200 70 D C 1.986 178.402 176.300 0.193 0.000 0.978 70 D CA 0.720 54.844 54.000 0.206 0.000 0.833 70 D CB 0.017 41.005 40.800 0.313 0.000 0.961 70 D HN 0.027 nan 8.370 nan 0.000 0.470 71 V N 1.043 121.042 119.914 0.141 0.000 2.270 71 V HA -0.223 3.896 4.120 -0.001 0.000 0.245 71 V C 2.153 178.229 176.094 -0.029 0.000 1.043 71 V CA 1.771 64.046 62.300 -0.042 0.000 1.014 71 V CB -0.402 31.125 31.823 -0.493 0.000 0.645 71 V HN 0.077 nan 8.190 nan 0.000 0.447 72 D N 0.319 120.726 120.400 0.012 0.000 2.104 72 D HA -0.176 4.463 4.640 -0.001 0.000 0.194 72 D C 2.121 178.423 176.300 0.004 0.000 0.994 72 D CA 1.729 55.739 54.000 0.018 0.000 0.830 72 D CB -0.199 40.630 40.800 0.047 0.000 0.959 72 D HN 0.368 nan 8.370 nan 0.000 0.452 73 A N 0.328 123.159 122.820 0.018 0.000 1.933 73 A HA 0.019 4.338 4.320 -0.001 0.000 0.218 73 A C 2.340 179.911 177.584 -0.022 0.000 1.175 73 A CA 2.249 54.286 52.037 -0.000 0.000 0.628 73 A CB -0.932 18.073 19.000 0.007 0.000 0.814 73 A HN 0.319 nan 8.150 nan 0.000 0.444 74 A N -0.433 122.383 122.820 -0.007 0.000 1.858 74 A HA -0.021 4.298 4.320 -0.001 0.000 0.216 74 A C 2.233 179.773 177.584 -0.074 0.000 1.190 74 A CA 1.834 53.861 52.037 -0.017 0.000 0.617 74 A CB -1.090 17.949 19.000 0.065 0.000 0.827 74 A HN 0.406 nan 8.150 nan 0.000 0.443 75 V N -0.016 119.846 119.914 -0.086 0.000 2.252 75 V HA -0.328 3.791 4.120 -0.001 0.000 0.249 75 V C 2.673 178.665 176.094 -0.170 0.000 1.056 75 V CA 2.501 64.705 62.300 -0.159 0.000 1.022 75 V CB -0.868 30.896 31.823 -0.098 0.000 0.641 75 V HN 0.536 nan 8.190 nan 0.000 0.445 76 R N -0.013 120.429 120.500 -0.095 0.000 2.081 76 R HA -0.113 4.226 4.340 -0.001 0.000 0.235 76 R C 2.485 178.733 176.300 -0.086 0.000 1.131 76 R CA 1.473 57.526 56.100 -0.078 0.000 0.960 76 R CB -0.905 29.370 30.300 -0.042 0.000 0.856 76 R HN 0.616 nan 8.270 nan 0.000 0.436 77 G N 1.010 109.761 108.800 -0.081 0.000 2.440 77 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.218 77 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.218 77 G C 1.422 176.262 174.900 -0.100 0.000 1.154 77 G CA 0.798 45.852 45.100 -0.076 0.000 0.767 77 G HN 0.188 nan 8.290 nan 0.000 0.552 78 I N 0.411 120.888 120.570 -0.154 0.000 2.163 78 I HA -0.155 4.014 4.170 -0.001 0.000 0.243 78 I C 2.664 178.670 176.117 -0.185 0.000 1.085 78 I CA 0.836 62.015 61.300 -0.202 0.000 1.347 78 I CB -0.185 37.576 38.000 -0.398 0.000 1.044 78 I HN 0.123 nan 8.210 nan 0.000 0.408 79 L N -0.002 121.097 121.223 -0.207 0.000 2.265 79 L HA -0.160 4.179 4.340 -0.001 0.000 0.215 79 L C 2.369 179.202 176.870 -0.062 0.000 1.117 79 L CA 1.125 55.889 54.840 -0.126 0.000 0.782 79 L CB -0.492 41.505 42.059 -0.105 0.000 0.914 79 L HN 0.216 nan 8.230 nan 0.000 0.441 80 R N -0.851 119.613 120.500 -0.060 0.000 2.300 80 R HA 0.063 4.402 4.340 -0.001 0.000 0.199 80 R C 0.584 176.866 176.300 -0.029 0.000 0.920 80 R CA -0.166 55.912 56.100 -0.036 0.000 1.046 80 R CB 0.022 30.302 30.300 -0.034 0.000 0.984 80 R HN 0.199 nan 8.270 nan 0.000 0.493 81 N N 0.629 119.307 118.700 -0.036 0.000 2.434 81 N HA 0.108 4.847 4.740 -0.001 0.000 0.272 81 N C 0.298 175.803 175.510 -0.008 0.000 1.040 81 N CA 0.040 53.076 53.050 -0.023 0.000 0.956 81 N CB 1.773 40.244 38.487 -0.027 0.000 1.108 81 N HN 0.033 nan 8.380 nan 0.000 0.481 82 A N 3.993 126.811 122.820 -0.002 0.000 2.014 82 A HA -0.050 4.269 4.320 -0.001 0.000 0.218 82 A C 1.885 179.476 177.584 0.012 0.000 1.163 82 A CA 1.178 53.218 52.037 0.005 0.000 0.652 82 A CB -0.001 19.001 19.000 0.004 0.000 0.808 82 A HN 0.631 nan 8.150 nan 0.000 0.449 83 K N -0.373 120.033 120.400 0.011 0.000 2.167 83 K HA 0.177 4.496 4.320 -0.001 0.000 0.203 83 K C 1.627 178.243 176.600 0.027 0.000 1.052 83 K CA 0.868 57.166 56.287 0.017 0.000 0.956 83 K CB -0.206 32.303 32.500 0.015 0.000 0.735 83 K HN 0.519 nan 8.250 nan 0.000 0.451 84 L N -0.387 120.850 121.223 0.024 0.000 2.200 84 L HA 0.075 4.414 4.340 -0.001 0.000 0.200 84 L C 2.276 179.190 176.870 0.074 0.000 1.072 84 L CA 0.534 55.398 54.840 0.040 0.000 0.787 84 L CB -0.386 41.678 42.059 0.008 0.000 0.957 84 L HN 0.028 nan 8.230 nan 0.000 0.459 85 K N 0.781 121.210 120.400 0.048 0.000 2.034 85 K HA -0.204 4.115 4.320 -0.001 0.000 0.214 85 K C -0.597 176.084 176.600 0.134 0.000 1.051 85 K CA 2.116 58.452 56.287 0.081 0.000 0.931 85 K CB -0.845 31.678 32.500 0.039 0.000 0.715 85 K HN 0.181 nan 8.250 nan 0.000 0.446 86 P HA -0.103 nan 4.420 nan 0.000 0.218 86 P C 1.350 178.702 177.300 0.088 0.000 1.149 86 P CA 0.955 64.101 63.100 0.077 0.000 0.817 86 P CB 0.035 31.762 31.700 0.046 0.000 0.785 87 V N -1.256 118.719 119.914 0.102 0.000 2.379 87 V HA -0.227 3.893 4.120 -0.001 0.000 0.245 87 V C 2.471 178.649 176.094 0.139 0.000 1.044 87 V CA 1.504 63.865 62.300 0.101 0.000 1.036 87 V CB -1.514 30.360 31.823 0.086 0.000 0.664 87 V HN -0.002 nan 8.190 nan 0.000 0.453 88 Y N 1.468 121.798 120.300 0.051 0.000 2.224 88 Y HA -0.231 4.317 4.550 -0.003 0.000 0.289 88 Y C 2.267 178.200 175.900 0.055 0.000 1.146 88 Y CA 1.951 60.087 58.100 0.060 0.000 1.182 88 Y CB -0.198 38.288 38.460 0.042 0.000 0.983 88 Y HN 0.282 nan 8.280 nan 0.000 0.524 89 D N -0.787 119.705 120.400 0.154 0.000 2.219 89 D HA -0.151 4.488 4.640 -0.001 0.000 0.205 89 D C 2.387 178.689 176.300 0.003 0.000 0.970 89 D CA 1.452 55.493 54.000 0.068 0.000 0.851 89 D CB -0.320 40.543 40.800 0.105 0.000 0.943 89 D HN 0.483 nan 8.370 nan 0.000 0.488 90 S N -0.570 115.143 115.700 0.021 0.000 2.461 90 S HA -0.007 4.462 4.470 -0.001 0.000 0.228 90 S C 1.024 175.647 174.600 0.038 0.000 1.005 90 S CA -0.039 58.179 58.200 0.031 0.000 0.942 90 S CB -0.217 63.009 63.200 0.043 0.000 0.776 90 S HN 0.099 nan 8.310 nan 0.000 0.514 91 L N 3.044 124.259 121.223 -0.013 0.000 2.439 91 L HA 0.341 4.680 4.340 -0.001 0.000 0.261 91 L C 0.675 177.497 176.870 -0.081 0.000 1.153 91 L CA -0.873 53.965 54.840 -0.004 0.000 0.808 91 L CB 0.328 42.357 42.059 -0.050 0.000 1.126 91 L HN 0.389 nan 8.230 nan 0.000 0.460 92 D N 1.077 121.437 120.400 -0.067 0.000 2.371 92 D HA 0.069 4.709 4.640 -0.001 0.000 0.242 92 D C 0.767 176.969 176.300 -0.164 0.000 1.218 92 D CA -0.076 53.862 54.000 -0.104 0.000 0.945 92 D CB 1.382 42.116 40.800 -0.110 0.000 1.137 92 D HN 0.577 nan 8.370 nan 0.000 0.464 93 A N 0.849 123.589 122.820 -0.134 0.000 1.933 93 A HA -0.106 4.213 4.320 -0.001 0.000 0.218 93 A C 2.382 179.865 177.584 -0.169 0.000 1.175 93 A CA 1.483 53.450 52.037 -0.116 0.000 0.628 93 A CB -0.852 18.125 19.000 -0.038 0.000 0.814 93 A HN 0.444 nan 8.150 nan 0.000 0.444 94 V N -0.086 119.661 119.914 -0.279 0.000 2.358 94 V HA -0.241 3.879 4.120 -0.001 0.000 0.246 94 V C 2.600 178.365 176.094 -0.548 0.000 1.047 94 V CA 2.170 64.135 62.300 -0.559 0.000 1.035 94 V CB -0.798 30.574 31.823 -0.752 0.000 0.658 94 V HN 0.521 nan 8.190 nan 0.000 0.452 95 R N -0.286 119.965 120.500 -0.415 0.000 2.115 95 R HA -0.063 4.276 4.340 -0.001 0.000 0.230 95 R C 2.512 178.662 176.300 -0.250 0.000 1.111 95 R CA 1.010 56.895 56.100 -0.359 0.000 0.976 95 R CB -0.307 29.876 30.300 -0.195 0.000 0.870 95 R HN 0.481 nan 8.270 nan 0.000 0.445 96 R N 0.422 120.786 120.500 -0.227 0.000 2.105 96 R HA -0.111 4.228 4.340 -0.001 0.000 0.239 96 R C 2.303 178.581 176.300 -0.036 0.000 1.135 96 R CA 1.436 57.419 56.100 -0.194 0.000 0.967 96 R CB -0.363 29.717 30.300 -0.366 0.000 0.861 96 R HN 0.200 nan 8.270 nan 0.000 0.442 97 A N 1.241 123.990 122.820 -0.118 0.000 1.933 97 A HA -0.112 4.207 4.320 -0.001 0.000 0.218 97 A C 2.376 179.871 177.584 -0.148 0.000 1.175 97 A CA 1.636 53.634 52.037 -0.065 0.000 0.628 97 A CB -0.589 18.446 19.000 0.057 0.000 0.814 97 A HN 0.398 nan 8.150 nan 0.000 0.444 98 A N -0.158 122.442 122.820 -0.367 0.000 1.933 98 A HA 0.152 4.471 4.320 -0.001 0.000 0.218 98 A C 2.472 179.883 177.584 -0.289 0.000 1.175 98 A CA 2.042 53.739 52.037 -0.568 0.000 0.628 98 A CB -0.914 17.212 19.000 -1.456 0.000 0.814 98 A HN 1.030 nan 8.150 nan 0.000 0.444 99 A N -0.040 122.763 122.820 -0.028 0.000 1.898 99 A HA -0.053 4.266 4.320 -0.001 0.000 0.216 99 A C 2.098 179.765 177.584 0.138 0.000 1.181 99 A CA 1.470 53.659 52.037 0.254 0.000 0.620 99 A CB -0.576 18.660 19.000 0.393 0.000 0.819 99 A HN 0.495 nan 8.150 nan 0.000 0.442 100 I N 0.004 120.642 120.570 0.113 0.000 2.226 100 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 100 I C 2.493 178.648 176.117 0.064 0.000 1.100 100 I CA 1.344 62.684 61.300 0.067 0.000 1.374 100 I CB -0.453 37.568 38.000 0.034 0.000 1.057 100 I HN 0.400 nan 8.210 nan 0.000 0.413 101 N N 1.345 120.060 118.700 0.025 0.000 2.104 101 N HA -0.200 4.539 4.740 -0.001 0.000 0.190 101 N C 1.936 177.518 175.510 0.121 0.000 1.024 101 N CA 1.792 54.874 53.050 0.054 0.000 0.853 101 N CB -0.088 38.422 38.487 0.038 0.000 1.008 101 N HN 0.298 nan 8.380 nan 0.000 0.424 102 M N -0.276 119.349 119.600 0.041 0.000 2.132 102 M HA -0.110 4.369 4.480 -0.001 0.000 0.263 102 M C 2.209 178.469 176.300 -0.066 0.000 1.065 102 M CA 0.959 56.201 55.300 -0.096 0.000 1.122 102 M CB -0.105 32.314 32.600 -0.303 0.000 1.365 102 M HN -0.063 nan 8.290 nan 0.000 0.411 103 V N -0.175 119.734 119.914 -0.008 0.000 2.427 103 V HA -0.261 3.859 4.120 -0.001 0.000 0.248 103 V C 2.089 178.214 176.094 0.052 0.000 1.051 103 V CA 1.726 64.021 62.300 -0.008 0.000 1.048 103 V CB -0.670 31.146 31.823 -0.012 0.000 0.666 103 V HN 0.380 nan 8.190 nan 0.000 0.456 104 F N 0.719 120.653 119.950 -0.026 0.000 2.134 104 F HA -0.240 4.286 4.527 -0.002 0.000 0.299 104 F C 2.550 178.368 175.800 0.030 0.000 1.097 104 F CA 2.391 60.397 58.000 0.011 0.000 1.264 104 F CB -0.172 38.852 39.000 0.041 0.000 1.001 104 F HN 0.161 nan 8.300 nan 0.000 0.479 105 Q N 0.124 120.122 119.800 0.330 0.000 2.083 105 Q HA -0.163 4.176 4.340 -0.001 0.000 0.198 105 Q C 1.910 177.964 176.000 0.089 0.000 0.969 105 Q CA 1.925 57.877 55.803 0.248 0.000 0.838 105 Q CB -0.092 28.819 28.738 0.289 0.000 0.900 105 Q HN 0.631 nan 8.270 nan 0.000 0.436 106 M N -2.513 117.097 119.600 0.017 0.000 2.306 106 M HA 0.414 4.893 4.480 -0.001 0.000 0.292 106 M C 0.440 176.720 176.300 -0.033 0.000 1.018 106 M CA 0.456 55.751 55.300 -0.007 0.000 1.007 106 M CB 1.411 33.990 32.600 -0.035 0.000 1.510 106 M HN 0.109 nan 8.290 nan 0.000 0.537 107 G N 1.889 110.656 108.800 -0.055 0.000 2.787 107 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.685 107 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.685 107 G C -0.214 174.657 174.900 -0.048 0.000 1.437 107 G CA 0.060 45.123 45.100 -0.061 0.000 0.872 107 G HN 0.554 nan 8.290 nan 0.000 0.566 108 E N -0.704 119.469 120.200 -0.045 0.000 2.204 108 E HA -0.077 4.272 4.350 -0.001 0.000 0.195 108 E C 2.626 179.218 176.600 -0.014 0.000 0.990 108 E CA 1.632 58.011 56.400 -0.034 0.000 0.821 108 E CB -0.017 29.662 29.700 -0.034 0.000 0.750 108 E HN 0.517 nan 8.360 nan 0.000 0.477 109 T N -1.006 113.541 114.554 -0.011 0.000 2.942 109 T HA -0.027 4.322 4.350 -0.001 0.000 0.265 109 T C 1.634 176.354 174.700 0.033 0.000 1.062 109 T CA 0.957 63.061 62.100 0.006 0.000 1.139 109 T CB -0.046 68.819 68.868 -0.005 0.000 0.883 109 T HN 0.331 nan 8.240 nan 0.000 0.468 110 G N 1.080 109.898 108.800 0.030 0.000 2.448 110 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.218 110 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.218 110 G C 1.552 176.541 174.900 0.147 0.000 1.135 110 G CA 1.042 46.187 45.100 0.075 0.000 0.784 110 G HN 0.554 nan 8.290 nan 0.000 0.543 111 V N -2.021 117.932 119.914 0.065 0.000 3.623 111 V HA 0.550 4.669 4.120 -0.001 0.000 0.271 111 V C 2.432 178.640 176.094 0.191 0.000 1.248 111 V CA 0.926 63.273 62.300 0.079 0.000 1.156 111 V CB -0.047 31.687 31.823 -0.147 0.000 0.870 111 V HN 0.283 nan 8.190 nan 0.000 0.453 112 A N 1.545 124.446 122.820 0.135 0.000 1.969 112 A HA 0.127 4.446 4.320 -0.001 0.000 0.218 112 A C 2.202 179.839 177.584 0.088 0.000 1.169 112 A CA 1.574 53.664 52.037 0.088 0.000 0.635 112 A CB -1.061 17.967 19.000 0.046 0.000 0.810 112 A HN 0.765 nan 8.150 nan 0.000 0.445 113 G N -2.245 106.612 108.800 0.095 0.000 2.848 113 G HA2 0.124 4.083 3.960 -0.001 0.000 0.208 113 G HA3 0.124 4.083 3.960 -0.001 0.000 0.208 113 G C 0.646 175.429 174.900 -0.196 0.000 1.152 113 G CA 0.133 45.196 45.100 -0.061 0.000 0.789 113 G HN 0.413 nan 8.290 nan 0.000 0.531 114 F N 1.161 121.094 119.950 -0.028 0.000 2.664 114 F HA 0.181 4.706 4.527 -0.003 0.000 0.301 114 F C 2.316 178.093 175.800 -0.038 0.000 1.126 114 F CA -0.018 57.960 58.000 -0.036 0.000 1.373 114 F CB -0.169 38.789 39.000 -0.069 0.000 1.042 114 F HN -0.042 nan 8.300 nan 0.000 0.535 115 T N 0.154 114.746 114.554 0.063 0.000 2.620 115 T HA -0.284 4.065 4.350 -0.001 0.000 0.267 115 T C 1.949 176.660 174.700 0.018 0.000 1.044 115 T CA 2.047 64.167 62.100 0.032 0.000 1.161 115 T CB -0.211 68.659 68.868 0.002 0.000 0.862 115 T HN 0.301 nan 8.240 nan 0.000 0.438 116 N N 0.783 119.482 118.700 -0.001 0.000 2.223 116 N HA -0.020 4.719 4.740 -0.001 0.000 0.185 116 N C 2.155 177.668 175.510 0.005 0.000 1.016 116 N CA 0.944 53.989 53.050 -0.009 0.000 0.863 116 N CB -0.461 38.011 38.487 -0.025 0.000 0.983 116 N HN 0.303 nan 8.380 nan 0.000 0.429 117 S N 1.248 116.975 115.700 0.045 0.000 2.371 117 S HA 0.086 4.555 4.470 -0.001 0.000 0.224 117 S C 2.161 176.755 174.600 -0.009 0.000 1.029 117 S CA 0.398 58.626 58.200 0.047 0.000 0.978 117 S CB -0.170 63.125 63.200 0.158 0.000 0.833 117 S HN 0.219 nan 8.310 nan 0.000 0.466 118 L N 1.224 122.455 121.223 0.014 0.000 2.013 118 L HA -0.161 4.179 4.340 -0.001 0.000 0.212 118 L C 2.758 179.615 176.870 -0.022 0.000 1.073 118 L CA 1.514 56.348 54.840 -0.010 0.000 0.753 118 L CB -0.492 41.580 42.059 0.022 0.000 0.890 118 L HN 0.264 nan 8.230 nan 0.000 0.432 119 R N 0.095 120.583 120.500 -0.018 0.000 2.096 119 R HA -0.169 4.170 4.340 -0.001 0.000 0.235 119 R C 2.287 178.550 176.300 -0.062 0.000 1.127 119 R CA 1.461 57.541 56.100 -0.033 0.000 0.968 119 R CB -0.120 30.164 30.300 -0.027 0.000 0.861 119 R HN 0.316 nan 8.270 nan 0.000 0.440 120 M N 0.244 119.805 119.600 -0.065 0.000 2.132 120 M HA -0.139 4.341 4.480 -0.001 0.000 0.263 120 M C 2.171 178.382 176.300 -0.148 0.000 1.065 120 M CA 1.438 56.679 55.300 -0.098 0.000 1.122 120 M CB -0.098 32.461 32.600 -0.069 0.000 1.365 120 M HN 0.162 nan 8.290 nan 0.000 0.411 121 L N -0.270 120.894 121.223 -0.099 0.000 2.046 121 L HA -0.249 4.090 4.340 -0.001 0.000 0.208 121 L C 2.645 179.454 176.870 -0.101 0.000 1.077 121 L CA 1.494 56.301 54.840 -0.055 0.000 0.747 121 L CB -0.675 41.364 42.059 -0.033 0.000 0.896 121 L HN 0.391 nan 8.230 nan 0.000 0.432 122 Q N 0.090 119.848 119.800 -0.071 0.000 2.135 122 Q HA -0.264 4.075 4.340 -0.001 0.000 0.204 122 Q C 2.018 177.939 176.000 -0.133 0.000 0.981 122 Q CA 1.627 57.395 55.803 -0.059 0.000 0.856 122 Q CB 0.029 28.749 28.738 -0.030 0.000 0.902 122 Q HN 0.517 nan 8.270 nan 0.000 0.425 123 Q N -0.152 119.536 119.800 -0.186 0.000 2.444 123 Q HA 0.025 4.364 4.340 -0.001 0.000 0.206 123 Q C -0.497 175.278 176.000 -0.376 0.000 0.948 123 Q CA 0.337 56.010 55.803 -0.217 0.000 0.946 123 Q CB 0.432 29.062 28.738 -0.180 0.000 1.027 123 Q HN 0.237 nan 8.270 nan 0.000 0.513 124 K N 0.098 120.106 120.400 -0.653 0.000 3.167 124 K HA -0.197 4.122 4.320 -0.001 0.000 0.272 124 K C -0.725 175.105 176.600 -1.283 0.000 1.137 124 K CA 0.447 55.896 56.287 -1.397 0.000 0.800 124 K CB -1.458 30.496 32.500 -0.911 0.000 1.253 124 K HN 0.204 nan 8.250 nan 0.000 0.497 125 R N 0.546 120.584 120.500 -0.771 0.000 2.825 125 R HA 0.114 4.453 4.340 -0.001 0.000 0.261 125 R C 0.732 176.880 176.300 -0.255 0.000 1.341 125 R CA -0.355 55.488 56.100 -0.428 0.000 1.353 125 R CB -0.139 30.022 30.300 -0.232 0.000 1.191 125 R HN 0.280 nan 8.270 nan 0.000 0.590 126 W N 0.896 122.197 121.300 0.001 0.000 2.354 126 W HA -0.154 4.506 4.660 -0.000 0.000 0.315 126 W C 1.199 177.729 176.519 0.018 0.000 1.206 126 W CA 0.527 57.880 57.345 0.014 0.000 1.290 126 W CB -0.144 29.335 29.460 0.032 0.000 1.152 126 W HN 0.379 nan 8.180 nan 0.000 0.489 127 D N 0.317 120.840 120.400 0.206 0.000 2.178 127 D HA -0.147 4.492 4.640 -0.001 0.000 0.201 127 D C 1.762 178.112 176.300 0.083 0.000 0.980 127 D CA 1.629 55.708 54.000 0.130 0.000 0.842 127 D CB -0.360 40.494 40.800 0.089 0.000 0.948 127 D HN 0.248 nan 8.370 nan 0.000 0.472 128 E N 0.691 120.921 120.200 0.050 0.000 2.047 128 E HA -0.059 4.290 4.350 -0.001 0.000 0.191 128 E C 2.077 178.695 176.600 0.030 0.000 0.987 128 E CA 1.213 57.625 56.400 0.019 0.000 0.799 128 E CB -0.295 29.395 29.700 -0.017 0.000 0.752 128 E HN 0.224 nan 8.360 nan 0.000 0.449 129 A N 1.392 124.239 122.820 0.044 0.000 1.902 129 A HA -0.111 4.208 4.320 -0.001 0.000 0.217 129 A C 2.420 180.053 177.584 0.081 0.000 1.181 129 A CA 1.840 53.903 52.037 0.045 0.000 0.623 129 A CB -0.957 18.071 19.000 0.047 0.000 0.818 129 A HN 0.289 nan 8.150 nan 0.000 0.443 130 A N -0.686 122.206 122.820 0.121 0.000 1.908 130 A HA -0.039 4.280 4.320 -0.001 0.000 0.218 130 A C 2.234 179.861 177.584 0.072 0.000 1.181 130 A CA 1.911 54.028 52.037 0.134 0.000 0.627 130 A CB -0.866 18.222 19.000 0.147 0.000 0.818 130 A HN 0.403 nan 8.150 nan 0.000 0.445 131 V N 0.897 120.835 119.914 0.040 0.000 2.453 131 V HA -0.205 3.914 4.120 -0.001 0.000 0.247 131 V C 2.471 178.561 176.094 -0.007 0.000 1.048 131 V CA 1.950 64.247 62.300 -0.006 0.000 1.049 131 V CB -0.831 30.990 31.823 -0.004 0.000 0.672 131 V HN 0.749 nan 8.190 nan 0.000 0.457 132 N N 0.350 119.065 118.700 0.024 0.000 2.188 132 N HA -0.115 4.624 4.740 -0.001 0.000 0.184 132 N C 1.874 177.442 175.510 0.097 0.000 1.018 132 N CA 1.271 54.340 53.050 0.032 0.000 0.858 132 N CB -0.047 38.457 38.487 0.029 0.000 0.989 132 N HN 0.422 nan 8.380 nan 0.000 0.426 133 L N 0.844 122.172 121.223 0.176 0.000 2.131 133 L HA -0.113 4.226 4.340 -0.001 0.000 0.210 133 L C 2.485 179.576 176.870 0.368 0.000 1.092 133 L CA 1.132 56.208 54.840 0.393 0.000 0.759 133 L CB -0.353 41.974 42.059 0.447 0.000 0.903 133 L HN 0.172 nan 8.230 nan 0.000 0.435 134 A N -0.411 122.433 122.820 0.040 0.000 2.119 134 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 134 A C 1.283 178.723 177.584 -0.241 0.000 1.153 134 A CA 0.707 52.508 52.037 -0.393 0.000 0.692 134 A CB -0.251 18.252 19.000 -0.828 0.000 0.799 134 A HN 0.275 nan 8.150 nan 0.000 0.458 135 K N 1.809 122.182 120.400 -0.045 0.000 2.307 135 K HA 0.250 4.569 4.320 -0.001 0.000 0.240 135 K C -0.560 176.074 176.600 0.056 0.000 1.214 135 K CA 0.240 56.522 56.287 -0.008 0.000 1.149 135 K CB -0.150 32.335 32.500 -0.026 0.000 1.668 135 K HN 0.493 nan 8.250 nan 0.000 0.314 136 S N -1.000 114.799 115.700 0.165 0.000 2.570 136 S HA 0.278 4.748 4.470 -0.001 0.000 0.270 136 S C 0.547 175.314 174.600 0.279 0.000 1.149 136 S CA -1.178 57.150 58.200 0.212 0.000 0.837 136 S CB 1.965 65.423 63.200 0.431 0.000 1.124 136 S HN 0.503 nan 8.310 nan 0.000 0.465 137 R N -0.136 120.505 120.500 0.235 0.000 2.096 137 R HA -0.117 4.222 4.340 -0.001 0.000 0.235 137 R C 1.846 178.338 176.300 0.320 0.000 1.127 137 R CA 1.997 58.233 56.100 0.226 0.000 0.968 137 R CB -0.493 29.918 30.300 0.184 0.000 0.861 137 R HN 0.795 nan 8.270 nan 0.000 0.440 138 W N 0.698 122.137 121.300 0.232 0.000 2.318 138 W HA -0.315 4.345 4.660 -0.000 0.000 0.313 138 W C 1.845 178.496 176.519 0.220 0.000 1.221 138 W CA 1.952 59.443 57.345 0.243 0.000 1.266 138 W CB -0.894 28.779 29.460 0.356 0.000 1.150 138 W HN 0.226 nan 8.180 nan 0.000 0.496 139 Y N 1.437 121.774 120.300 0.062 0.000 2.200 139 Y HA -0.173 4.377 4.550 -0.001 0.000 0.290 139 Y C 2.109 177.926 175.900 -0.139 0.000 1.137 139 Y CA 2.639 60.586 58.100 -0.254 0.000 1.163 139 Y CB -0.900 37.518 38.460 -0.070 0.000 0.988 139 Y HN 0.001 nan 8.280 nan 0.000 0.518 140 N N -0.612 118.142 118.700 0.090 0.000 2.270 140 N HA -0.155 4.584 4.740 -0.001 0.000 0.181 140 N C 1.633 177.104 175.510 -0.066 0.000 1.016 140 N CA 1.215 54.268 53.050 0.005 0.000 0.870 140 N CB -0.038 38.511 38.487 0.103 0.000 0.979 140 N HN 0.334 nan 8.380 nan 0.000 0.431 141 Q N -0.471 119.314 119.800 -0.026 0.000 2.163 141 Q HA 0.057 4.396 4.340 -0.001 0.000 0.198 141 Q C 0.520 176.471 176.000 -0.082 0.000 0.954 141 Q CA 1.079 56.869 55.803 -0.023 0.000 0.851 141 Q CB -0.044 28.725 28.738 0.052 0.000 0.928 141 Q HN 0.426 nan 8.270 nan 0.000 0.459 142 T N -1.856 112.607 114.554 -0.153 0.000 3.466 142 T HA 0.307 4.656 4.350 -0.001 0.000 0.297 142 T C -2.337 172.131 174.700 -0.387 0.000 1.640 142 T CA -1.629 60.357 62.100 -0.190 0.000 1.631 142 T CB 1.302 70.129 68.868 -0.069 0.000 0.928 142 T HN -0.113 nan 8.240 nan 0.000 0.688 143 P HA -0.082 nan 4.420 nan 0.000 0.216 143 P C 1.331 178.356 177.300 -0.458 0.000 1.153 143 P CA 1.089 63.795 63.100 -0.657 0.000 0.848 143 P CB 0.193 31.555 31.700 -0.562 0.000 0.787 144 N N -0.207 118.326 118.700 -0.278 0.000 2.120 144 N HA -0.143 4.596 4.740 -0.001 0.000 0.188 144 N C 2.004 177.409 175.510 -0.175 0.000 1.024 144 N CA 0.918 53.851 53.050 -0.195 0.000 0.852 144 N CB -0.667 37.739 38.487 -0.134 0.000 1.003 144 N HN 0.195 nan 8.380 nan 0.000 0.424 145 R N 0.988 121.396 120.500 -0.153 0.000 2.066 145 R HA 0.007 4.346 4.340 -0.001 0.000 0.232 145 R C 2.084 178.318 176.300 -0.110 0.000 1.131 145 R CA 1.263 57.322 56.100 -0.067 0.000 0.955 145 R CB -0.227 30.088 30.300 0.025 0.000 0.851 145 R HN 0.149 nan 8.270 nan 0.000 0.432 146 A N 1.540 124.123 122.820 -0.395 0.000 1.892 146 A HA -0.232 4.087 4.320 -0.001 0.000 0.218 146 A C 2.040 179.476 177.584 -0.246 0.000 1.188 146 A CA 1.912 53.489 52.037 -0.766 0.000 0.631 146 A CB -0.433 17.725 19.000 -1.402 0.000 0.822 146 A HN 0.376 nan 8.150 nan 0.000 0.447 147 K N -0.843 119.465 120.400 -0.154 0.000 2.097 147 K HA -0.124 4.195 4.320 -0.001 0.000 0.206 147 K C 2.339 178.938 176.600 -0.003 0.000 1.049 147 K CA 1.422 57.709 56.287 -0.000 0.000 0.933 147 K CB -0.190 32.294 32.500 -0.027 0.000 0.717 147 K HN 0.416 nan 8.250 nan 0.000 0.442 148 R N 0.406 120.863 120.500 -0.071 0.000 2.073 148 R HA -0.103 4.236 4.340 -0.001 0.000 0.234 148 R C 2.309 178.649 176.300 0.067 0.000 1.134 148 R CA 1.345 57.362 56.100 -0.138 0.000 0.952 148 R CB -0.433 29.619 30.300 -0.413 0.000 0.850 148 R HN 0.022 nan 8.270 nan 0.000 0.433 149 V N 1.377 121.403 119.914 0.187 0.000 2.358 149 V HA -0.218 3.901 4.120 -0.001 0.000 0.246 149 V C 2.279 178.522 176.094 0.249 0.000 1.047 149 V CA 1.621 64.076 62.300 0.258 0.000 1.035 149 V CB -0.391 31.708 31.823 0.461 0.000 0.658 149 V HN 0.269 nan 8.190 nan 0.000 0.452 150 I N 0.080 120.860 120.570 0.350 0.000 2.179 150 I HA -0.251 3.919 4.170 -0.001 0.000 0.242 150 I C 2.561 178.820 176.117 0.236 0.000 1.088 150 I CA 1.898 63.427 61.300 0.381 0.000 1.357 150 I CB -0.692 37.489 38.000 0.303 0.000 1.051 150 I HN 0.295 nan 8.210 nan 0.000 0.409 151 T N 0.069 114.701 114.554 0.130 0.000 2.788 151 T HA -0.161 4.189 4.350 -0.001 0.000 0.268 151 T C 1.876 176.585 174.700 0.016 0.000 1.044 151 T CA 1.957 64.095 62.100 0.064 0.000 1.139 151 T CB -0.295 68.588 68.868 0.025 0.000 0.867 151 T HN 0.399 nan 8.240 nan 0.000 0.454 152 T N 1.477 116.027 114.554 -0.006 0.000 2.777 152 T HA -0.016 4.333 4.350 -0.001 0.000 0.266 152 T C 1.533 176.098 174.700 -0.225 0.000 1.040 152 T CA 0.953 62.960 62.100 -0.155 0.000 1.141 152 T CB -0.427 68.327 68.868 -0.190 0.000 0.868 152 T HN 0.273 nan 8.240 nan 0.000 0.444 153 F N 1.228 121.124 119.950 -0.090 0.000 2.186 153 F HA 0.136 4.662 4.527 -0.001 0.000 0.299 153 F C 2.545 178.213 175.800 -0.220 0.000 1.090 153 F CA 0.500 58.414 58.000 -0.143 0.000 1.307 153 F CB -0.351 38.669 39.000 0.033 0.000 1.019 153 F HN -0.027 nan 8.300 nan 0.000 0.489 154 R N -0.085 120.488 120.500 0.123 0.000 2.075 154 R HA -0.135 4.204 4.340 -0.001 0.000 0.232 154 R C 2.130 178.366 176.300 -0.108 0.000 1.126 154 R CA 2.024 58.169 56.100 0.074 0.000 0.963 154 R CB -0.363 30.006 30.300 0.114 0.000 0.858 154 R HN 0.394 nan 8.270 nan 0.000 0.435 155 T N -4.380 110.084 114.554 -0.151 0.000 3.037 155 T HA 0.181 4.530 4.350 -0.001 0.000 0.252 155 T C 1.317 175.837 174.700 -0.299 0.000 1.073 155 T CA 0.554 62.545 62.100 -0.181 0.000 1.091 155 T CB 0.604 69.412 68.868 -0.100 0.000 0.935 155 T HN 0.388 nan 8.240 nan 0.000 0.488 156 G N 1.778 110.333 108.800 -0.408 0.000 2.168 156 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.257 156 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.257 156 G C 0.258 174.923 174.900 -0.391 0.000 0.997 156 G CA 0.898 45.725 45.100 -0.455 0.000 0.708 156 G HN 1.274 nan 8.290 nan 0.000 0.520 157 T N -4.552 109.800 114.554 -0.337 0.000 2.907 157 T HA 0.588 4.937 4.350 -0.001 0.000 0.290 157 T C 0.328 174.870 174.700 -0.262 0.000 1.066 157 T CA -0.519 61.418 62.100 -0.272 0.000 1.012 157 T CB 1.377 70.190 68.868 -0.091 0.000 1.184 157 T HN 0.314 nan 8.240 nan 0.000 0.522 158 W N 0.374 121.677 121.300 0.004 0.000 3.325 158 W HA 0.252 4.912 4.660 -0.001 0.000 0.370 158 W C 0.844 177.421 176.519 0.096 0.000 1.169 158 W CA -0.628 56.758 57.345 0.067 0.000 1.874 158 W CB 0.117 29.600 29.460 0.038 0.000 1.076 158 W HN 0.732 nan 8.180 nan 0.000 0.684 159 D N 0.961 121.484 120.400 0.206 0.000 2.133 159 D HA -0.237 4.402 4.640 -0.001 0.000 0.195 159 D C 2.233 178.593 176.300 0.100 0.000 0.997 159 D CA 1.817 55.895 54.000 0.131 0.000 0.840 159 D CB -0.641 40.196 40.800 0.062 0.000 0.947 159 D HN 0.208 nan 8.370 nan 0.000 0.452 160 A N -0.302 122.561 122.820 0.071 0.000 2.070 160 A HA -0.174 4.146 4.320 -0.001 0.000 0.220 160 A C 1.441 178.892 177.584 -0.222 0.000 1.159 160 A CA 0.946 52.925 52.037 -0.096 0.000 0.656 160 A CB -0.700 18.192 19.000 -0.180 0.000 0.800 160 A HN 0.301 nan 8.150 nan 0.000 0.453 161 Y N -0.211 120.159 120.300 0.115 0.000 2.457 161 Y HA 0.219 4.768 4.550 -0.002 0.000 0.263 161 Y C 0.941 176.868 175.900 0.045 0.000 1.164 161 Y CA 0.061 58.216 58.100 0.090 0.000 1.274 161 Y CB 0.231 38.769 38.460 0.130 0.000 1.097 161 Y HN 0.176 nan 8.280 nan 0.000 0.523 162 K N 0.000 120.482 120.400 0.137 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.336 56.287 0.081 0.000 0.838 162 K CB 0.000 32.550 32.500 0.083 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543