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 214l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLAM 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 0.000 175.916 176.300 -0.641 0.000 1.140 1 M CA 0.000 54.868 55.300 -0.719 0.000 0.988 1 M CB 0.000 31.846 32.600 -1.257 0.000 1.302 2 N N -0.037 118.365 118.700 -0.495 0.000 3.243 2 N HA 0.390 5.130 4.740 -0.000 0.000 0.280 2 N C -0.149 175.305 175.510 -0.095 0.000 1.545 2 N CA -0.818 52.161 53.050 -0.118 0.000 0.854 2 N CB 0.348 38.890 38.487 0.090 0.000 1.612 2 N HN 0.577 nan 8.380 nan 0.000 0.577 3 I N -0.432 120.129 120.570 -0.016 0.000 2.248 3 I HA -0.075 4.095 4.170 -0.000 0.000 0.248 3 I C 1.004 176.983 176.117 -0.229 0.000 1.107 3 I CA 1.502 62.702 61.300 -0.166 0.000 1.373 3 I CB -0.503 37.315 38.000 -0.302 0.000 1.055 3 I HN 0.574 nan 8.210 nan 0.000 0.418 4 F N 0.774 120.736 119.950 0.020 0.000 2.113 4 F HA -0.111 4.416 4.527 -0.000 0.000 0.297 4 F C 2.526 178.415 175.800 0.149 0.000 1.103 4 F CA 1.654 59.746 58.000 0.154 0.000 1.248 4 F CB -0.900 38.170 39.000 0.116 0.000 0.999 4 F HN 0.078 nan 8.300 nan 0.000 0.475 5 E N -0.096 120.217 120.200 0.189 0.000 2.110 5 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 5 E C 2.239 178.805 176.600 -0.057 0.000 0.988 5 E CA 1.202 57.614 56.400 0.022 0.000 0.804 5 E CB -0.253 29.386 29.700 -0.102 0.000 0.745 5 E HN 0.369 nan 8.360 nan 0.000 0.458 6 M N 0.461 119.968 119.600 -0.154 0.000 2.080 6 M HA -0.201 4.279 4.480 -0.000 0.000 0.260 6 M C 1.971 178.253 176.300 -0.030 0.000 1.068 6 M CA 1.578 56.744 55.300 -0.224 0.000 1.109 6 M CB 0.018 32.459 32.600 -0.264 0.000 1.342 6 M HN 0.136 nan 8.290 nan 0.000 0.405 7 L N -0.830 120.390 121.223 -0.005 0.000 2.240 7 L HA -0.115 4.225 4.340 -0.000 0.000 0.211 7 L C 2.557 179.380 176.870 -0.078 0.000 1.106 7 L CA 0.678 55.489 54.840 -0.048 0.000 0.793 7 L CB -0.488 41.461 42.059 -0.184 0.000 0.927 7 L HN 0.276 nan 8.230 nan 0.000 0.446 8 R N 0.068 120.522 120.500 -0.075 0.000 2.096 8 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 8 R C 2.257 178.527 176.300 -0.051 0.000 1.127 8 R CA 1.409 57.419 56.100 -0.150 0.000 0.968 8 R CB -0.283 29.964 30.300 -0.089 0.000 0.861 8 R HN 0.317 nan 8.270 nan 0.000 0.440 9 I N 0.646 121.228 120.570 0.019 0.000 2.133 9 I HA -0.285 3.885 4.170 -0.000 0.000 0.238 9 I C 1.710 177.880 176.117 0.089 0.000 1.074 9 I CA 1.355 62.701 61.300 0.076 0.000 1.342 9 I CB -0.232 37.875 38.000 0.178 0.000 1.053 9 I HN 0.099 nan 8.210 nan 0.000 0.404 10 D N 0.345 120.828 120.400 0.137 0.000 2.144 10 D HA -0.141 4.499 4.640 -0.000 0.000 0.200 10 D C 2.102 178.464 176.300 0.104 0.000 0.978 10 D CA 1.105 55.193 54.000 0.145 0.000 0.833 10 D CB -0.073 40.854 40.800 0.211 0.000 0.961 10 D HN 0.393 nan 8.370 nan 0.000 0.470 11 E N 0.042 120.279 120.200 0.063 0.000 2.251 11 E HA 0.217 4.567 4.350 -0.000 0.000 0.194 11 E C 1.344 177.964 176.600 0.034 0.000 0.964 11 E CA 0.507 56.961 56.400 0.089 0.000 0.868 11 E CB 0.508 30.277 29.700 0.115 0.000 0.828 11 E HN 0.182 nan 8.360 nan 0.000 0.481 12 G N 1.783 110.567 108.800 -0.027 0.000 2.814 12 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.677 12 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.677 12 G C -0.857 173.986 174.900 -0.094 0.000 1.429 12 G CA -0.140 44.921 45.100 -0.065 0.000 0.868 12 G HN 0.190 nan 8.290 nan 0.000 0.553 13 L N 0.123 121.284 121.223 -0.103 0.000 2.313 13 L HA 0.930 5.270 4.340 -0.000 0.000 0.283 13 L C 0.206 177.019 176.870 -0.096 0.000 1.013 13 L CA -0.734 54.052 54.840 -0.090 0.000 0.816 13 L CB 1.432 43.440 42.059 -0.085 0.000 1.236 13 L HN 0.724 nan 8.230 nan 0.000 0.419 14 R N 4.959 125.417 120.500 -0.069 0.000 2.532 14 R HA 0.461 4.801 4.340 -0.000 0.000 0.297 14 R C 0.089 176.418 176.300 0.049 0.000 0.984 14 R CA -0.580 55.472 56.100 -0.081 0.000 0.884 14 R CB 1.743 31.843 30.300 -0.334 0.000 1.182 14 R HN 0.761 nan 8.270 nan 0.000 0.442 15 L N 1.876 123.119 121.223 0.034 0.000 2.554 15 L HA 0.193 4.533 4.340 -0.000 0.000 0.225 15 L C -0.042 176.873 176.870 0.075 0.000 1.104 15 L CA 0.620 55.493 54.840 0.054 0.000 0.866 15 L CB -0.081 41.994 42.059 0.027 0.000 1.047 15 L HN 0.351 nan 8.230 nan 0.000 0.468 16 K N 0.449 120.905 120.400 0.094 0.000 2.259 16 K HA 0.519 4.839 4.320 -0.000 0.000 0.249 16 K C -0.468 176.256 176.600 0.206 0.000 0.942 16 K CA -0.848 55.504 56.287 0.109 0.000 0.816 16 K CB 2.294 34.837 32.500 0.072 0.000 1.155 16 K HN -0.149 nan 8.250 nan 0.000 0.428 17 I N 3.215 123.881 120.570 0.160 0.000 2.845 17 I HA -0.109 4.061 4.170 -0.000 0.000 0.296 17 I C -0.256 176.033 176.117 0.287 0.000 1.216 17 I CA 0.407 61.812 61.300 0.175 0.000 1.438 17 I CB -0.324 37.696 38.000 0.034 0.000 1.342 17 I HN 0.638 nan 8.210 nan 0.000 0.577 18 Y N 4.803 125.199 120.300 0.159 0.000 2.705 18 Y HA 0.651 5.201 4.550 0.000 0.000 0.332 18 Y C -1.132 174.899 175.900 0.218 0.000 1.157 18 Y CA -1.717 56.482 58.100 0.165 0.000 1.091 18 Y CB 0.909 39.432 38.460 0.105 0.000 1.301 18 Y HN 0.239 nan 8.280 nan 0.000 0.488 19 K N 2.082 122.577 120.400 0.159 0.000 2.274 19 K HA 0.219 4.539 4.320 -0.000 0.000 0.262 19 K C -0.945 175.671 176.600 0.027 0.000 0.961 19 K CA -0.741 55.544 56.287 -0.004 0.000 0.833 19 K CB 1.646 34.144 32.500 -0.002 0.000 1.102 19 K HN 0.912 nan 8.250 nan 0.000 0.436 20 D N 0.908 121.278 120.400 -0.050 0.000 2.289 20 D HA -0.072 4.568 4.640 -0.000 0.000 0.266 20 D C 1.102 177.427 176.300 0.042 0.000 1.243 20 D CA 0.112 54.144 54.000 0.054 0.000 1.019 20 D CB -0.063 40.769 40.800 0.054 0.000 1.126 20 D HN 0.527 nan 8.370 nan 0.000 0.541 21 T N -2.938 111.652 114.554 0.060 0.000 2.915 21 T HA -0.092 4.257 4.350 -0.000 0.000 0.269 21 T C 1.232 175.904 174.700 -0.047 0.000 1.071 21 T CA 1.021 63.135 62.100 0.024 0.000 1.132 21 T CB -0.404 68.496 68.868 0.054 0.000 0.878 21 T HN 0.526 nan 8.240 nan 0.000 0.479 22 E N 1.043 121.191 120.200 -0.086 0.000 2.465 22 E HA 0.339 4.689 4.350 -0.000 0.000 0.191 22 E C 1.204 177.449 176.600 -0.592 0.000 1.053 22 E CA -0.066 56.170 56.400 -0.273 0.000 0.869 22 E CB -0.134 29.456 29.700 -0.184 0.000 0.977 22 E HN 0.641 nan 8.360 nan 0.000 0.483 23 G N 1.430 110.013 108.800 -0.361 0.000 2.221 23 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.265 23 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.265 23 G C -0.429 174.180 174.900 -0.484 0.000 1.041 23 G CA 0.165 45.040 45.100 -0.376 0.000 0.807 23 G HN 0.198 nan 8.290 nan 0.000 0.502 24 Y N -1.065 119.111 120.300 -0.207 0.000 2.352 24 Y HA 0.600 5.150 4.550 -0.000 0.000 0.326 24 Y C 0.727 176.463 175.900 -0.273 0.000 1.166 24 Y CA -1.820 56.123 58.100 -0.261 0.000 1.182 24 Y CB 0.635 39.003 38.460 -0.153 0.000 1.216 24 Y HN 0.182 nan 8.280 nan 0.000 0.474 25 Y N 1.379 121.725 120.300 0.076 0.000 2.569 25 Y HA 0.268 4.817 4.550 -0.000 0.000 0.332 25 Y C 0.546 176.368 175.900 -0.130 0.000 1.120 25 Y CA -0.089 57.987 58.100 -0.039 0.000 1.416 25 Y CB -0.006 38.451 38.460 -0.005 0.000 1.210 25 Y HN 0.482 nan 8.280 nan 0.000 0.528 26 T N 4.635 119.127 114.554 -0.105 0.000 2.864 26 T HA 0.715 5.065 4.350 -0.000 0.000 0.299 26 T C -1.073 173.443 174.700 -0.307 0.000 1.166 26 T CA -0.715 61.182 62.100 -0.339 0.000 1.007 26 T CB 2.093 70.527 68.868 -0.723 0.000 1.219 26 T HN 0.518 nan 8.240 nan 0.000 0.506 27 I N -0.457 120.110 120.570 -0.005 0.000 3.181 27 I HA 0.549 4.719 4.170 -0.000 0.000 0.311 27 I C 0.788 177.137 176.117 0.387 0.000 1.287 27 I CA 0.103 61.577 61.300 0.289 0.000 0.958 27 I CB 1.683 39.808 38.000 0.208 0.000 1.294 27 I HN 0.891 nan 8.210 nan 0.000 0.467 28 G N 3.953 112.949 108.800 0.328 0.000 2.622 28 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.307 28 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.307 28 G C 0.110 175.143 174.900 0.223 0.000 1.226 28 G CA 0.517 45.748 45.100 0.218 0.000 0.997 28 G HN 0.704 nan 8.290 nan 0.000 0.551 29 I N 2.598 123.271 120.570 0.171 0.000 2.261 29 I HA 0.439 4.609 4.170 -0.000 0.000 0.285 29 I C 1.521 177.868 176.117 0.384 0.000 1.113 29 I CA 0.704 62.057 61.300 0.088 0.000 1.377 29 I CB -0.365 37.371 38.000 -0.439 0.000 1.530 29 I HN 1.661 nan 8.210 nan 0.000 0.607 30 G N 2.400 111.460 108.800 0.434 0.000 2.160 30 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.251 30 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.251 30 G C 0.171 175.253 174.900 0.303 0.000 1.008 30 G CA -0.104 45.275 45.100 0.465 0.000 0.724 30 G HN 0.726 nan 8.290 nan 0.000 0.514 31 H N -0.130 119.058 119.070 0.197 0.000 3.067 31 H HA 0.503 5.059 4.556 -0.000 0.000 0.265 31 H C 0.887 176.216 175.328 0.001 0.000 1.234 31 H CA -0.452 55.644 56.048 0.080 0.000 1.452 31 H CB 0.097 29.926 29.762 0.113 0.000 1.527 31 H HN 0.490 nan 8.280 nan 0.000 0.486 32 L N 5.065 126.025 121.223 -0.438 0.000 2.490 32 L HA 0.034 4.374 4.340 -0.000 0.000 0.274 32 L C -0.031 176.651 176.870 -0.313 0.000 1.201 32 L CA 0.342 54.995 54.840 -0.312 0.000 0.869 32 L CB 0.421 42.308 42.059 -0.286 0.000 1.123 32 L HN 0.786 nan 8.230 nan 0.000 0.484 33 L N 3.005 124.173 121.223 -0.091 0.000 2.262 33 L HA 0.272 4.612 4.340 -0.000 0.000 0.197 33 L C 0.868 177.728 176.870 -0.016 0.000 1.073 33 L CA 0.677 55.515 54.840 -0.002 0.000 0.800 33 L CB -0.040 42.063 42.059 0.074 0.000 0.987 33 L HN 0.798 nan 8.230 nan 0.000 0.470 34 T N -1.713 112.846 114.554 0.008 0.000 2.830 34 T HA 0.219 4.569 4.350 -0.000 0.000 0.322 34 T C -0.492 174.173 174.700 -0.059 0.000 1.501 34 T CA -0.662 61.428 62.100 -0.017 0.000 1.036 34 T CB 1.525 70.431 68.868 0.063 0.000 1.379 34 T HN 0.016 nan 8.240 nan 0.000 0.493 35 K N 0.964 121.261 120.400 -0.172 0.000 2.393 35 K HA 0.202 4.522 4.320 -0.000 0.000 0.193 35 K C 1.079 177.733 176.600 0.090 0.000 1.026 35 K CA -0.117 56.019 56.287 -0.251 0.000 1.064 35 K CB 0.353 32.432 32.500 -0.701 0.000 0.833 35 K HN 0.412 nan 8.250 nan 0.000 0.521 36 S N 2.121 117.870 115.700 0.082 0.000 2.600 36 S HA 0.145 4.615 4.470 -0.000 0.000 0.265 36 S C -2.039 172.662 174.600 0.170 0.000 1.325 36 S CA -1.111 57.157 58.200 0.113 0.000 1.002 36 S CB 0.689 63.943 63.200 0.090 0.000 0.921 36 S HN -0.065 nan 8.310 nan 0.000 0.554 37 P HA 0.219 nan 4.420 nan 0.000 0.266 37 P C -0.492 176.988 177.300 0.301 0.000 1.381 37 P CA -0.127 63.086 63.100 0.188 0.000 0.940 37 P CB 0.161 31.911 31.700 0.083 0.000 1.435 38 S N 1.377 117.222 115.700 0.242 0.000 2.485 38 S HA 0.137 4.607 4.470 -0.000 0.000 0.312 38 S C 1.133 175.786 174.600 0.088 0.000 1.102 38 S CA -0.561 57.722 58.200 0.137 0.000 1.066 38 S CB -0.360 62.888 63.200 0.080 0.000 1.102 38 S HN -0.130 nan 8.310 nan 0.000 0.519 39 L N 5.833 127.049 121.223 -0.013 0.000 2.187 39 L HA -0.069 4.271 4.340 -0.000 0.000 0.213 39 L C 1.841 178.589 176.870 -0.203 0.000 1.100 39 L CA 1.756 56.397 54.840 -0.333 0.000 0.765 39 L CB -1.112 40.800 42.059 -0.245 0.000 0.904 39 L HN 0.714 nan 8.230 nan 0.000 0.437 40 N N -0.308 118.344 118.700 -0.079 0.000 2.188 40 N HA -0.126 4.614 4.740 -0.000 0.000 0.184 40 N C 1.776 177.264 175.510 -0.037 0.000 1.018 40 N CA 1.278 54.297 53.050 -0.051 0.000 0.858 40 N CB -0.020 38.453 38.487 -0.024 0.000 0.989 40 N HN 0.479 nan 8.380 nan 0.000 0.426 41 A N 1.825 124.636 122.820 -0.015 0.000 1.851 41 A HA -0.070 4.249 4.320 -0.000 0.000 0.216 41 A C 2.489 180.068 177.584 -0.007 0.000 1.195 41 A CA 2.007 54.048 52.037 0.006 0.000 0.622 41 A CB -1.001 18.024 19.000 0.042 0.000 0.831 41 A HN 0.315 nan 8.150 nan 0.000 0.444 42 A N -0.292 122.509 122.820 -0.033 0.000 1.873 42 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 42 A C 2.132 179.682 177.584 -0.057 0.000 1.193 42 A CA 2.252 54.257 52.037 -0.055 0.000 0.629 42 A CB -0.617 18.255 19.000 -0.214 0.000 0.826 42 A HN 0.564 nan 8.150 nan 0.000 0.447 43 K N -0.667 119.678 120.400 -0.090 0.000 2.063 43 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 43 K C 2.531 179.116 176.600 -0.024 0.000 1.048 43 K CA 1.487 57.741 56.287 -0.056 0.000 0.928 43 K CB -0.240 32.221 32.500 -0.064 0.000 0.713 43 K HN 0.485 nan 8.250 nan 0.000 0.442 44 S N 0.788 116.476 115.700 -0.020 0.000 2.356 44 S HA -0.150 4.320 4.470 -0.000 0.000 0.223 44 S C 1.765 176.366 174.600 0.003 0.000 1.032 44 S CA 1.186 59.381 58.200 -0.007 0.000 1.005 44 S CB -0.124 63.073 63.200 -0.006 0.000 0.867 44 S HN 0.193 nan 8.310 nan 0.000 0.449 45 E N 1.008 121.213 120.200 0.009 0.000 2.118 45 E HA -0.115 4.235 4.350 -0.000 0.000 0.195 45 E C 2.036 178.658 176.600 0.036 0.000 0.992 45 E CA 0.727 57.142 56.400 0.025 0.000 0.804 45 E CB -0.688 29.032 29.700 0.034 0.000 0.741 45 E HN 0.452 nan 8.360 nan 0.000 0.458 46 L N 1.964 123.205 121.223 0.029 0.000 2.017 46 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 46 L C 1.435 178.314 176.870 0.014 0.000 1.073 46 L CA 1.950 56.809 54.840 0.031 0.000 0.745 46 L CB -0.628 41.444 42.059 0.022 0.000 0.894 46 L HN -0.082 nan 8.230 nan 0.000 0.432 47 D N -0.563 119.842 120.400 0.007 0.000 2.219 47 D HA -0.164 4.476 4.640 -0.000 0.000 0.205 47 D C 2.130 178.432 176.300 0.003 0.000 0.970 47 D CA 0.981 54.982 54.000 0.003 0.000 0.851 47 D CB -0.003 40.797 40.800 -0.000 0.000 0.943 47 D HN 0.361 nan 8.370 nan 0.000 0.488 48 K N 0.827 121.231 120.400 0.007 0.000 2.002 48 K HA -0.043 4.277 4.320 -0.000 0.000 0.209 48 K C 2.169 178.773 176.600 0.006 0.000 1.048 48 K CA 1.341 57.633 56.287 0.007 0.000 0.930 48 K CB -0.154 32.353 32.500 0.012 0.000 0.714 48 K HN 0.031 nan 8.250 nan 0.000 0.438 49 A N 1.026 123.851 122.820 0.009 0.000 1.933 49 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 49 A C 1.999 179.572 177.584 -0.019 0.000 1.175 49 A CA 1.342 53.376 52.037 -0.006 0.000 0.628 49 A CB -0.405 18.582 19.000 -0.021 0.000 0.814 49 A HN 0.130 nan 8.150 nan 0.000 0.444 50 I N -1.936 118.626 120.570 -0.014 0.000 2.584 50 I HA 0.104 4.274 4.170 -0.000 0.000 0.255 50 I C 2.116 178.230 176.117 -0.005 0.000 1.145 50 I CA 1.505 62.798 61.300 -0.011 0.000 1.462 50 I CB -1.422 36.574 38.000 -0.006 0.000 1.102 50 I HN 0.514 nan 8.210 nan 0.000 0.433 51 G N 1.601 110.400 108.800 -0.002 0.000 4.024 51 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.206 51 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.206 51 G C 0.761 175.661 174.900 -0.000 0.000 1.608 51 G CA 0.100 45.199 45.100 -0.001 0.000 1.221 51 G HN 0.495 nan 8.290 nan 0.000 0.623 52 R N 1.501 122.001 120.500 -0.000 0.000 2.944 52 R HA 0.329 4.669 4.340 -0.000 0.000 0.279 52 R C 0.002 176.302 176.300 0.000 0.000 1.048 52 R CA 0.688 56.788 56.100 0.000 0.000 1.196 52 R CB -0.008 30.292 30.300 0.001 0.000 1.134 52 R HN 0.383 nan 8.270 nan 0.000 0.525 53 N N -0.111 118.589 118.700 -0.000 0.000 2.521 53 N HA 0.010 4.749 4.740 -0.000 0.000 0.236 53 N C 0.445 175.954 175.510 -0.000 0.000 1.067 53 N CA -0.114 52.935 53.050 -0.001 0.000 0.939 53 N CB 1.046 39.532 38.487 -0.001 0.000 1.201 53 N HN 0.714 nan 8.380 nan 0.000 0.511 54 T N 0.172 114.726 114.554 -0.000 0.000 3.035 54 T HA 0.031 4.381 4.350 -0.000 0.000 0.259 54 T C 0.751 175.451 174.700 0.000 0.000 1.078 54 T CA 0.218 62.320 62.100 0.002 0.000 1.132 54 T CB 0.031 68.902 68.868 0.006 0.000 0.900 54 T HN 0.524 nan 8.240 nan 0.000 0.480 55 N N 1.149 119.846 118.700 -0.005 0.000 2.800 55 N HA -0.174 4.566 4.740 -0.000 0.000 0.250 55 N C 0.949 176.454 175.510 -0.009 0.000 1.078 55 N CA 1.295 54.341 53.050 -0.008 0.000 0.804 55 N CB -1.750 36.735 38.487 -0.004 0.000 1.135 55 N HN 1.083 nan 8.380 nan 0.000 0.565 56 G N -1.816 106.980 108.800 -0.007 0.000 2.136 56 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.242 56 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.242 56 G C -0.222 174.690 174.900 0.020 0.000 0.989 56 G CA 0.330 45.428 45.100 -0.004 0.000 0.682 56 G HN 0.592 nan 8.290 nan 0.000 0.522 57 V N 1.188 121.114 119.914 0.020 0.000 2.577 57 V HA 0.763 4.883 4.120 -0.000 0.000 0.303 57 V C 0.424 176.534 176.094 0.025 0.000 1.042 57 V CA -0.422 61.894 62.300 0.027 0.000 0.872 57 V CB 1.712 33.548 31.823 0.020 0.000 0.998 57 V HN 0.767 nan 8.190 nan 0.000 0.423 58 I N 0.822 121.412 120.570 0.033 0.000 3.264 58 I HA 0.860 5.030 4.170 -0.000 0.000 0.309 58 I C -0.050 176.082 176.117 0.025 0.000 1.099 58 I CA -0.536 60.781 61.300 0.028 0.000 0.989 58 I CB 2.352 40.372 38.000 0.033 0.000 1.250 58 I HN 0.515 nan 8.210 nan 0.000 0.478 59 T N 0.004 114.571 114.554 0.021 0.000 2.927 59 T HA 0.269 4.619 4.350 -0.000 0.000 0.281 59 T C 0.798 175.511 174.700 0.022 0.000 0.998 59 T CA -0.237 61.874 62.100 0.018 0.000 1.019 59 T CB 1.452 70.328 68.868 0.013 0.000 1.061 59 T HN 0.877 nan 8.240 nan 0.000 0.518 60 K N 1.855 122.265 120.400 0.017 0.000 2.152 60 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 60 K C 1.280 177.895 176.600 0.026 0.000 1.048 60 K CA 2.312 58.609 56.287 0.018 0.000 0.933 60 K CB -0.138 32.367 32.500 0.009 0.000 0.721 60 K HN 0.621 nan 8.250 nan 0.000 0.447 61 D N 0.804 121.217 120.400 0.022 0.000 2.149 61 D HA -0.131 4.509 4.640 -0.000 0.000 0.201 61 D C 1.683 178.002 176.300 0.032 0.000 0.972 61 D CA 1.231 55.245 54.000 0.025 0.000 0.835 61 D CB -0.041 40.767 40.800 0.015 0.000 0.966 61 D HN 0.499 nan 8.370 nan 0.000 0.476 62 E N 1.160 121.376 120.200 0.026 0.000 2.072 62 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 62 E C 2.224 178.847 176.600 0.038 0.000 0.985 62 E CA 0.837 57.252 56.400 0.024 0.000 0.801 62 E CB -0.037 29.673 29.700 0.016 0.000 0.750 62 E HN 0.170 nan 8.360 nan 0.000 0.452 63 A N 1.353 124.203 122.820 0.050 0.000 1.940 63 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 63 A C 2.067 179.730 177.584 0.132 0.000 1.176 63 A CA 1.920 54.002 52.037 0.075 0.000 0.631 63 A CB -0.496 18.541 19.000 0.062 0.000 0.814 63 A HN 0.269 nan 8.150 nan 0.000 0.446 64 E N 0.121 120.397 120.200 0.127 0.000 2.106 64 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 64 E C 2.017 178.741 176.600 0.208 0.000 0.984 64 E CA 1.647 58.167 56.400 0.199 0.000 0.806 64 E CB -0.176 29.597 29.700 0.123 0.000 0.750 64 E HN 0.546 nan 8.360 nan 0.000 0.458 65 K N 0.348 120.818 120.400 0.116 0.000 2.025 65 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 65 K C 2.196 178.849 176.600 0.089 0.000 1.049 65 K CA 1.426 57.760 56.287 0.078 0.000 0.933 65 K CB -0.233 32.289 32.500 0.037 0.000 0.714 65 K HN 0.265 nan 8.250 nan 0.000 0.438 66 L N 0.322 121.589 121.223 0.074 0.000 2.046 66 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 66 L C 2.532 179.527 176.870 0.209 0.000 1.077 66 L CA 1.077 55.928 54.840 0.020 0.000 0.747 66 L CB -0.547 41.425 42.059 -0.146 0.000 0.896 66 L HN 0.173 nan 8.230 nan 0.000 0.432 67 F N 1.601 121.630 119.950 0.131 0.000 2.095 67 F HA -0.246 4.281 4.527 0.000 0.000 0.298 67 F C 2.231 178.194 175.800 0.272 0.000 1.104 67 F CA 1.815 59.962 58.000 0.246 0.000 1.232 67 F CB -0.517 38.614 39.000 0.219 0.000 0.987 67 F HN 0.084 nan 8.300 nan 0.000 0.475 68 N N 0.287 119.055 118.700 0.114 0.000 2.166 68 N HA -0.193 4.547 4.740 -0.000 0.000 0.186 68 N C 1.776 177.316 175.510 0.050 0.000 1.019 68 N CA 1.698 54.760 53.050 0.020 0.000 0.856 68 N CB -0.386 38.118 38.487 0.027 0.000 0.993 68 N HN 0.529 nan 8.380 nan 0.000 0.426 69 Q N 0.007 119.851 119.800 0.074 0.000 2.084 69 Q HA -0.122 4.217 4.340 -0.000 0.000 0.202 69 Q C 0.822 176.872 176.000 0.082 0.000 0.978 69 Q CA 1.215 57.057 55.803 0.065 0.000 0.844 69 Q CB -0.138 28.629 28.738 0.049 0.000 0.898 69 Q HN 0.359 nan 8.270 nan 0.000 0.426 70 D N 0.622 121.110 120.400 0.148 0.000 2.117 70 D HA -0.093 4.547 4.640 -0.000 0.000 0.198 70 D C 2.093 178.500 176.300 0.179 0.000 0.982 70 D CA 0.858 54.958 54.000 0.166 0.000 0.828 70 D CB -0.095 40.870 40.800 0.275 0.000 0.967 70 D HN 0.054 nan 8.370 nan 0.000 0.464 71 V N 1.169 121.180 119.914 0.161 0.000 2.407 71 V HA -0.209 3.910 4.120 -0.000 0.000 0.248 71 V C 2.125 178.231 176.094 0.020 0.000 1.055 71 V CA 1.603 63.933 62.300 0.049 0.000 1.049 71 V CB -0.377 31.298 31.823 -0.247 0.000 0.662 71 V HN 0.092 nan 8.190 nan 0.000 0.455 72 D N 0.315 120.731 120.400 0.028 0.000 2.097 72 D HA -0.142 4.498 4.640 -0.000 0.000 0.195 72 D C 2.214 178.514 176.300 -0.001 0.000 0.989 72 D CA 1.637 55.648 54.000 0.018 0.000 0.827 72 D CB -0.139 40.678 40.800 0.028 0.000 0.966 72 D HN 0.364 nan 8.370 nan 0.000 0.456 73 A N 0.830 123.653 122.820 0.005 0.000 1.892 73 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 73 A C 2.407 179.968 177.584 -0.038 0.000 1.188 73 A CA 2.784 54.811 52.037 -0.018 0.000 0.631 73 A CB -1.051 17.938 19.000 -0.018 0.000 0.822 73 A HN 0.303 nan 8.150 nan 0.000 0.447 74 A N -0.701 122.109 122.820 -0.018 0.000 1.883 74 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 74 A C 2.258 179.798 177.584 -0.073 0.000 1.186 74 A CA 1.948 53.973 52.037 -0.020 0.000 0.624 74 A CB -1.026 18.020 19.000 0.077 0.000 0.822 74 A HN 0.445 nan 8.150 nan 0.000 0.444 75 V N 0.142 120.007 119.914 -0.081 0.000 2.343 75 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 75 V C 2.639 178.624 176.094 -0.183 0.000 1.051 75 V CA 2.280 64.480 62.300 -0.166 0.000 1.036 75 V CB -0.838 30.924 31.823 -0.100 0.000 0.654 75 V HN 0.548 nan 8.190 nan 0.000 0.451 76 R N 0.201 120.637 120.500 -0.106 0.000 2.115 76 R HA -0.071 4.269 4.340 -0.000 0.000 0.230 76 R C 2.459 178.699 176.300 -0.101 0.000 1.111 76 R CA 1.310 57.354 56.100 -0.093 0.000 0.976 76 R CB -0.766 29.501 30.300 -0.055 0.000 0.870 76 R HN 0.584 nan 8.270 nan 0.000 0.445 77 G N 1.355 110.096 108.800 -0.098 0.000 2.422 77 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 77 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 77 G C 1.457 176.290 174.900 -0.112 0.000 1.146 77 G CA 0.423 45.468 45.100 -0.092 0.000 0.769 77 G HN 0.139 nan 8.290 nan 0.000 0.547 78 I N 0.365 120.839 120.570 -0.161 0.000 2.142 78 I HA -0.127 4.042 4.170 -0.000 0.000 0.240 78 I C 2.571 178.579 176.117 -0.182 0.000 1.078 78 I CA 0.896 62.075 61.300 -0.201 0.000 1.343 78 I CB -0.163 37.615 38.000 -0.370 0.000 1.046 78 I HN 0.103 nan 8.210 nan 0.000 0.405 79 L N 0.505 121.598 121.223 -0.216 0.000 2.362 79 L HA -0.140 4.200 4.340 -0.000 0.000 0.219 79 L C 2.393 179.219 176.870 -0.072 0.000 1.134 79 L CA 0.847 55.605 54.840 -0.137 0.000 0.807 79 L CB -0.524 41.461 42.059 -0.124 0.000 0.927 79 L HN 0.368 nan 8.230 nan 0.000 0.447 80 R N -1.253 119.204 120.500 -0.072 0.000 2.265 80 R HA 0.057 4.397 4.340 -0.000 0.000 0.194 80 R C 0.952 177.226 176.300 -0.042 0.000 0.931 80 R CA 0.029 56.100 56.100 -0.048 0.000 1.032 80 R CB -0.388 29.883 30.300 -0.048 0.000 0.980 80 R HN 0.079 nan 8.270 nan 0.000 0.497 81 N N 0.973 119.643 118.700 -0.050 0.000 2.444 81 N HA 0.118 4.858 4.740 -0.000 0.000 0.271 81 N C 0.528 176.023 175.510 -0.024 0.000 1.069 81 N CA 0.453 53.478 53.050 -0.041 0.000 0.965 81 N CB 1.656 40.113 38.487 -0.051 0.000 1.092 81 N HN 0.266 nan 8.380 nan 0.000 0.476 82 A N 5.093 127.902 122.820 -0.018 0.000 1.978 82 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 82 A C 1.926 179.512 177.584 0.002 0.000 1.170 82 A CA 1.359 53.392 52.037 -0.007 0.000 0.636 82 A CB -0.101 18.893 19.000 -0.009 0.000 0.810 82 A HN 0.795 nan 8.150 nan 0.000 0.448 83 K N -0.853 119.546 120.400 -0.002 0.000 2.186 83 K HA 0.187 4.507 4.320 -0.000 0.000 0.202 83 K C 1.599 178.215 176.600 0.027 0.000 1.052 83 K CA 0.802 57.095 56.287 0.010 0.000 0.965 83 K CB -0.108 32.391 32.500 -0.001 0.000 0.746 83 K HN 0.471 nan 8.250 nan 0.000 0.457 84 L N 0.487 121.722 121.223 0.020 0.000 2.354 84 L HA 0.041 4.381 4.340 -0.000 0.000 0.212 84 L C 2.382 179.299 176.870 0.080 0.000 1.091 84 L CA 0.340 55.207 54.840 0.045 0.000 0.828 84 L CB -0.144 41.921 42.059 0.009 0.000 0.973 84 L HN 0.037 nan 8.230 nan 0.000 0.461 85 K N 1.176 121.605 120.400 0.047 0.000 2.063 85 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 85 K C -0.658 176.021 176.600 0.132 0.000 1.048 85 K CA 1.589 57.922 56.287 0.077 0.000 0.928 85 K CB -0.756 31.765 32.500 0.035 0.000 0.713 85 K HN 0.137 nan 8.250 nan 0.000 0.442 86 P HA -0.114 nan 4.420 nan 0.000 0.216 86 P C 1.407 178.766 177.300 0.099 0.000 1.153 86 P CA 0.971 64.121 63.100 0.083 0.000 0.844 86 P CB -0.004 31.731 31.700 0.058 0.000 0.787 87 V N -0.670 119.316 119.914 0.121 0.000 2.261 87 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 87 V C 2.535 178.722 176.094 0.154 0.000 1.047 87 V CA 1.896 64.279 62.300 0.138 0.000 1.015 87 V CB -1.547 30.376 31.823 0.167 0.000 0.642 87 V HN -0.023 nan 8.190 nan 0.000 0.446 88 Y N 1.254 121.589 120.300 0.059 0.000 2.114 88 Y HA -0.311 4.239 4.550 -0.000 0.000 0.282 88 Y C 2.455 178.372 175.900 0.028 0.000 1.165 88 Y CA 2.237 60.367 58.100 0.049 0.000 1.148 88 Y CB -0.421 38.062 38.460 0.039 0.000 0.972 88 Y HN 0.300 nan 8.280 nan 0.000 0.504 89 D N -0.780 119.703 120.400 0.139 0.000 2.149 89 D HA -0.175 4.465 4.640 -0.000 0.000 0.198 89 D C 2.307 178.577 176.300 -0.050 0.000 0.990 89 D CA 1.777 55.805 54.000 0.046 0.000 0.839 89 D CB -0.372 40.478 40.800 0.084 0.000 0.948 89 D HN 0.499 nan 8.370 nan 0.000 0.460 90 S N -0.900 114.779 115.700 -0.034 0.000 2.558 90 S HA 0.084 4.554 4.470 -0.000 0.000 0.217 90 S C 1.010 175.552 174.600 -0.097 0.000 0.975 90 S CA -0.291 57.880 58.200 -0.049 0.000 0.912 90 S CB -0.000 63.190 63.200 -0.016 0.000 0.776 90 S HN 0.069 nan 8.310 nan 0.000 0.526 91 L N 3.023 124.157 121.223 -0.148 0.000 2.439 91 L HA 0.351 4.691 4.340 -0.000 0.000 0.261 91 L C 0.503 177.245 176.870 -0.213 0.000 1.153 91 L CA -0.807 53.919 54.840 -0.190 0.000 0.808 91 L CB 0.486 42.424 42.059 -0.202 0.000 1.126 91 L HN 0.409 nan 8.230 nan 0.000 0.460 92 D N 1.217 121.494 120.400 -0.204 0.000 2.354 92 D HA 0.110 4.750 4.640 -0.000 0.000 0.247 92 D C 0.742 176.932 176.300 -0.182 0.000 1.138 92 D CA -0.192 53.701 54.000 -0.177 0.000 0.958 92 D CB 1.623 42.319 40.800 -0.173 0.000 1.144 92 D HN 0.578 nan 8.370 nan 0.000 0.458 93 A N 1.398 124.141 122.820 -0.129 0.000 1.948 93 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 93 A C 2.252 179.779 177.584 -0.095 0.000 1.177 93 A CA 1.756 53.743 52.037 -0.082 0.000 0.636 93 A CB -0.806 18.191 19.000 -0.005 0.000 0.815 93 A HN 0.473 nan 8.150 nan 0.000 0.449 94 V N -0.187 119.605 119.914 -0.202 0.000 2.323 94 V HA -0.218 3.901 4.120 -0.000 0.000 0.244 94 V C 2.508 178.390 176.094 -0.355 0.000 1.041 94 V CA 2.050 64.096 62.300 -0.423 0.000 1.025 94 V CB -0.827 30.562 31.823 -0.723 0.000 0.656 94 V HN 0.548 nan 8.190 nan 0.000 0.451 95 R N -0.126 120.187 120.500 -0.313 0.000 2.189 95 R HA -0.039 4.301 4.340 -0.000 0.000 0.223 95 R C 2.467 178.738 176.300 -0.049 0.000 1.092 95 R CA 0.817 56.753 56.100 -0.273 0.000 0.989 95 R CB -0.321 29.631 30.300 -0.579 0.000 0.876 95 R HN 0.487 nan 8.270 nan 0.000 0.457 96 R N 0.816 121.258 120.500 -0.097 0.000 2.073 96 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 96 R C 2.426 178.800 176.300 0.123 0.000 1.134 96 R CA 1.503 57.593 56.100 -0.017 0.000 0.952 96 R CB -0.467 29.716 30.300 -0.195 0.000 0.850 96 R HN 0.200 nan 8.270 nan 0.000 0.433 97 A N 1.351 124.210 122.820 0.063 0.000 1.917 97 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 97 A C 2.387 180.045 177.584 0.123 0.000 1.182 97 A CA 1.989 54.086 52.037 0.101 0.000 0.633 97 A CB -0.732 18.384 19.000 0.195 0.000 0.819 97 A HN 0.446 nan 8.150 nan 0.000 0.448 98 A N -0.738 122.159 122.820 0.127 0.000 1.877 98 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 98 A C 2.155 179.874 177.584 0.225 0.000 1.186 98 A CA 1.754 53.922 52.037 0.219 0.000 0.620 98 A CB -0.661 18.529 19.000 0.316 0.000 0.822 98 A HN 0.688 nan 8.150 nan 0.000 0.443 99 L N 0.038 121.420 121.223 0.265 0.000 2.046 99 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 99 L C 2.257 179.209 176.870 0.137 0.000 1.077 99 L CA 1.710 56.665 54.840 0.192 0.000 0.747 99 L CB -0.431 41.806 42.059 0.297 0.000 0.896 99 L HN 0.449 nan 8.230 nan 0.000 0.432 100 I N -0.197 120.469 120.570 0.160 0.000 2.194 100 I HA -0.355 3.814 4.170 -0.000 0.000 0.246 100 I C 2.398 178.591 176.117 0.127 0.000 1.093 100 I CA 1.593 62.962 61.300 0.115 0.000 1.355 100 I CB -0.622 37.429 38.000 0.085 0.000 1.046 100 I HN 0.472 nan 8.210 nan 0.000 0.413 101 N N 1.246 120.021 118.700 0.125 0.000 2.104 101 N HA -0.200 4.539 4.740 -0.000 0.000 0.190 101 N C 1.936 177.544 175.510 0.164 0.000 1.024 101 N CA 1.730 54.871 53.050 0.153 0.000 0.853 101 N CB -0.091 38.503 38.487 0.177 0.000 1.008 101 N HN 0.306 nan 8.380 nan 0.000 0.424 102 M N -0.089 119.547 119.600 0.060 0.000 2.086 102 M HA -0.148 4.332 4.480 -0.000 0.000 0.261 102 M C 2.244 178.481 176.300 -0.105 0.000 1.067 102 M CA 1.255 56.469 55.300 -0.144 0.000 1.116 102 M CB -0.281 32.161 32.600 -0.265 0.000 1.348 102 M HN -0.058 nan 8.290 nan 0.000 0.407 103 V N -0.113 119.787 119.914 -0.023 0.000 2.295 103 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 103 V C 2.140 178.255 176.094 0.035 0.000 1.049 103 V CA 1.924 64.212 62.300 -0.020 0.000 1.024 103 V CB -0.856 30.957 31.823 -0.017 0.000 0.648 103 V HN 0.349 nan 8.190 nan 0.000 0.447 104 F N 0.564 120.500 119.950 -0.023 0.000 2.120 104 F HA -0.296 4.231 4.527 -0.000 0.000 0.300 104 F C 2.602 178.415 175.800 0.021 0.000 1.095 104 F CA 2.541 60.552 58.000 0.019 0.000 1.249 104 F CB -0.128 38.915 39.000 0.072 0.000 0.995 104 F HN 0.144 nan 8.300 nan 0.000 0.480 105 Q N -0.303 119.647 119.800 0.250 0.000 2.123 105 Q HA -0.119 4.221 4.340 -0.000 0.000 0.196 105 Q C 2.025 178.037 176.000 0.020 0.000 0.958 105 Q CA 1.590 57.497 55.803 0.174 0.000 0.841 105 Q CB -0.001 28.862 28.738 0.208 0.000 0.915 105 Q HN 0.615 nan 8.270 nan 0.000 0.455 106 M N -2.582 116.975 119.600 -0.072 0.000 2.367 106 M HA 0.395 4.875 4.480 -0.000 0.000 0.256 106 M C 0.499 176.735 176.300 -0.108 0.000 1.091 106 M CA 0.697 55.934 55.300 -0.106 0.000 1.049 106 M CB 1.374 33.857 32.600 -0.196 0.000 1.406 106 M HN 0.089 nan 8.290 nan 0.000 0.498 107 G N 2.120 110.856 108.800 -0.107 0.000 2.662 107 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.686 107 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.686 107 G C -0.231 174.605 174.900 -0.108 0.000 1.271 107 G CA -0.111 44.923 45.100 -0.110 0.000 0.816 107 G HN 0.607 nan 8.290 nan 0.000 0.608 108 E N -0.338 119.802 120.200 -0.099 0.000 2.110 108 E HA -0.058 4.292 4.350 -0.000 0.000 0.193 108 E C 2.441 178.980 176.600 -0.103 0.000 0.988 108 E CA 1.711 58.055 56.400 -0.093 0.000 0.804 108 E CB -0.196 29.454 29.700 -0.084 0.000 0.745 108 E HN 0.469 nan 8.360 nan 0.000 0.458 109 T N 0.483 114.972 114.554 -0.107 0.000 2.701 109 T HA -0.099 4.251 4.350 -0.000 0.000 0.263 109 T C 1.962 176.566 174.700 -0.161 0.000 1.040 109 T CA 1.395 63.424 62.100 -0.118 0.000 1.147 109 T CB -0.702 68.102 68.868 -0.106 0.000 0.865 109 T HN 0.443 nan 8.240 nan 0.000 0.426 110 G N 1.009 109.708 108.800 -0.169 0.000 2.446 110 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.217 110 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.217 110 G C 1.698 176.407 174.900 -0.317 0.000 1.168 110 G CA 1.169 46.126 45.100 -0.238 0.000 0.771 110 G HN 0.447 nan 8.290 nan 0.000 0.551 111 V N 1.588 121.383 119.914 -0.198 0.000 2.343 111 V HA -0.108 4.012 4.120 -0.000 0.000 0.247 111 V C 3.306 179.334 176.094 -0.111 0.000 1.051 111 V CA 1.889 64.112 62.300 -0.128 0.000 1.036 111 V CB -0.896 30.865 31.823 -0.103 0.000 0.654 111 V HN 0.480 nan 8.190 nan 0.000 0.451 112 A N 0.679 123.426 122.820 -0.122 0.000 2.070 112 A HA -0.064 4.255 4.320 -0.000 0.000 0.220 112 A C 2.289 179.806 177.584 -0.111 0.000 1.159 112 A CA 1.629 53.614 52.037 -0.086 0.000 0.656 112 A CB -0.938 18.014 19.000 -0.079 0.000 0.800 112 A HN 0.559 nan 8.150 nan 0.000 0.453 113 G N -2.317 106.344 108.800 -0.231 0.000 2.598 113 G HA2 0.067 4.027 3.960 -0.000 0.000 0.215 113 G HA3 0.067 4.027 3.960 -0.000 0.000 0.215 113 G C 0.727 175.504 174.900 -0.205 0.000 1.131 113 G CA 0.518 45.455 45.100 -0.273 0.000 0.785 113 G HN 0.421 nan 8.290 nan 0.000 0.539 114 F N 0.580 120.506 119.950 -0.039 0.000 2.653 114 F HA 0.229 4.756 4.527 -0.000 0.000 0.304 114 F C 2.274 178.055 175.800 -0.031 0.000 1.092 114 F CA -0.487 57.494 58.000 -0.032 0.000 1.279 114 F CB -0.219 38.750 39.000 -0.051 0.000 1.044 114 F HN -0.053 nan 8.300 nan 0.000 0.564 115 T N 0.081 114.711 114.554 0.127 0.000 2.680 115 T HA -0.260 4.090 4.350 -0.000 0.000 0.268 115 T C 1.894 176.652 174.700 0.097 0.000 1.033 115 T CA 1.945 64.098 62.100 0.088 0.000 1.152 115 T CB -0.177 68.724 68.868 0.054 0.000 0.859 115 T HN 0.220 nan 8.240 nan 0.000 0.452 116 N N 0.649 119.408 118.700 0.099 0.000 2.270 116 N HA 0.024 4.764 4.740 -0.000 0.000 0.181 116 N C 2.107 177.677 175.510 0.100 0.000 1.016 116 N CA 0.744 53.849 53.050 0.091 0.000 0.870 116 N CB -0.338 38.196 38.487 0.077 0.000 0.979 116 N HN 0.289 nan 8.380 nan 0.000 0.431 117 S N 0.877 116.644 115.700 0.112 0.000 2.406 117 S HA 0.141 4.611 4.470 -0.000 0.000 0.228 117 S C 1.623 176.273 174.600 0.082 0.000 1.020 117 S CA 0.162 58.410 58.200 0.081 0.000 0.965 117 S CB -0.022 63.199 63.200 0.034 0.000 0.798 117 S HN 0.263 nan 8.310 nan 0.000 0.488 118 L N 1.784 123.046 121.223 0.065 0.000 2.885 118 L HA -0.010 4.330 4.340 -0.000 0.000 0.258 118 L C 1.914 178.924 176.870 0.233 0.000 1.146 118 L CA 0.246 55.118 54.840 0.053 0.000 0.922 118 L CB -1.076 40.932 42.059 -0.085 0.000 1.138 118 L HN 0.328 nan 8.230 nan 0.000 0.431 119 A N -0.059 122.848 122.820 0.145 0.000 4.000 119 A HA -0.416 3.904 4.320 -0.000 0.000 0.242 119 A C 2.082 179.792 177.584 0.210 0.000 1.570 119 A CA 2.721 54.845 52.037 0.145 0.000 1.077 119 A CB -1.093 17.974 19.000 0.112 0.000 1.193 119 A HN 0.557 nan 8.150 nan 0.000 0.576 120 M N -1.370 118.382 119.600 0.253 0.000 2.446 120 M HA -0.005 4.475 4.480 -0.000 0.000 0.263 120 M C 1.357 177.790 176.300 0.221 0.000 1.066 120 M CA 1.262 56.766 55.300 0.339 0.000 1.087 120 M CB -0.213 32.614 32.600 0.378 0.000 1.406 120 M HN 0.562 nan 8.290 nan 0.000 0.459 121 L N -0.902 120.422 121.223 0.168 0.000 2.592 121 L HA 0.065 4.405 4.340 -0.000 0.000 0.227 121 L C 0.730 177.617 176.870 0.029 0.000 1.127 121 L CA -0.118 54.742 54.840 0.033 0.000 0.884 121 L CB -0.131 41.938 42.059 0.017 0.000 1.065 121 L HN 0.301 nan 8.230 nan 0.000 0.457 122 Q N -0.825 119.041 119.800 0.110 0.000 2.171 122 Q HA 0.158 4.498 4.340 -0.000 0.000 0.217 122 Q C 0.511 176.608 176.000 0.161 0.000 0.995 122 Q CA -0.604 55.265 55.803 0.110 0.000 0.979 122 Q CB 1.064 29.878 28.738 0.127 0.000 1.152 122 Q HN 0.031 nan 8.270 nan 0.000 0.525 123 Q N 0.315 120.204 119.800 0.147 0.000 2.200 123 Q HA 0.065 4.404 4.340 -0.000 0.000 0.197 123 Q C -0.090 176.076 176.000 0.277 0.000 0.953 123 Q CA 0.719 56.643 55.803 0.202 0.000 0.851 123 Q CB 0.215 29.015 28.738 0.103 0.000 0.938 123 Q HN 0.335 nan 8.270 nan 0.000 0.488 124 K N 1.788 122.281 120.400 0.156 0.000 2.368 124 K HA 0.014 4.334 4.320 -0.000 0.000 0.282 124 K C -0.057 176.579 176.600 0.060 0.000 1.035 124 K CA -0.076 56.264 56.287 0.089 0.000 0.973 124 K CB 0.414 32.944 32.500 0.050 0.000 0.957 124 K HN 0.073 nan 8.250 nan 0.000 0.474 125 R N 3.398 123.866 120.500 -0.054 0.000 3.569 125 R HA -0.234 4.106 4.340 -0.000 0.000 0.260 125 R C 0.697 176.890 176.300 -0.179 0.000 1.078 125 R CA 1.262 57.260 56.100 -0.170 0.000 0.716 125 R CB -2.448 27.787 30.300 -0.108 0.000 1.088 125 R HN 0.924 nan 8.270 nan 0.000 0.473 126 W N 1.975 123.280 121.300 0.007 0.000 2.387 126 W HA -0.178 4.481 4.660 -0.000 0.000 0.272 126 W C 0.980 177.505 176.519 0.010 0.000 1.224 126 W CA 1.248 58.603 57.345 0.016 0.000 1.210 126 W CB -0.577 28.895 29.460 0.021 0.000 1.125 126 W HN 0.314 nan 8.180 nan 0.000 0.572 127 D N 0.910 120.690 120.400 -1.034 0.000 2.277 127 D HA -0.177 4.463 4.640 -0.000 0.000 0.208 127 D C 1.330 177.400 176.300 -0.384 0.000 0.962 127 D CA 0.914 54.324 54.000 -0.983 0.000 0.865 127 D CB -0.591 39.466 40.800 -1.239 0.000 0.939 127 D HN 0.319 nan 8.370 nan 0.000 0.510 128 E N 0.838 120.874 120.200 -0.273 0.000 2.107 128 E HA -0.041 4.309 4.350 -0.000 0.000 0.191 128 E C 2.296 178.840 176.600 -0.093 0.000 0.982 128 E CA 0.943 57.248 56.400 -0.159 0.000 0.809 128 E CB -0.043 29.585 29.700 -0.120 0.000 0.756 128 E HN 0.370 nan 8.360 nan 0.000 0.459 129 A N 1.493 124.288 122.820 -0.041 0.000 1.908 129 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 129 A C 2.374 179.955 177.584 -0.004 0.000 1.181 129 A CA 1.757 53.802 52.037 0.012 0.000 0.627 129 A CB -0.651 18.402 19.000 0.088 0.000 0.818 129 A HN 0.302 nan 8.150 nan 0.000 0.445 130 A N -0.408 122.431 122.820 0.031 0.000 1.877 130 A HA -0.001 4.318 4.320 -0.000 0.000 0.216 130 A C 2.198 179.721 177.584 -0.102 0.000 1.186 130 A CA 1.775 53.828 52.037 0.027 0.000 0.620 130 A CB -1.086 17.995 19.000 0.136 0.000 0.822 130 A HN 0.495 nan 8.150 nan 0.000 0.443 131 V N 1.166 121.000 119.914 -0.133 0.000 2.317 131 V HA -0.342 3.778 4.120 -0.000 0.000 0.251 131 V C 2.309 178.294 176.094 -0.181 0.000 1.065 131 V CA 2.279 64.472 62.300 -0.178 0.000 1.049 131 V CB -1.205 30.527 31.823 -0.152 0.000 0.651 131 V HN 0.545 nan 8.190 nan 0.000 0.450 132 N N 0.401 119.019 118.700 -0.137 0.000 2.104 132 N HA -0.127 4.613 4.740 -0.000 0.000 0.190 132 N C 1.678 177.073 175.510 -0.192 0.000 1.024 132 N CA 1.535 54.513 53.050 -0.119 0.000 0.853 132 N CB -0.448 37.988 38.487 -0.085 0.000 1.008 132 N HN 0.503 nan 8.380 nan 0.000 0.424 133 L N -0.344 120.702 121.223 -0.294 0.000 2.217 133 L HA 0.068 4.408 4.340 -0.000 0.000 0.211 133 L C 2.333 179.089 176.870 -0.190 0.000 1.107 133 L CA 0.820 55.432 54.840 -0.380 0.000 0.783 133 L CB -0.722 41.144 42.059 -0.321 0.000 0.919 133 L HN 0.044 nan 8.230 nan 0.000 0.442 134 A N 1.851 124.459 122.820 -0.354 0.000 1.948 134 A HA -0.215 4.104 4.320 -0.000 0.000 0.220 134 A C 2.385 179.761 177.584 -0.347 0.000 1.177 134 A CA 1.933 53.519 52.037 -0.752 0.000 0.636 134 A CB -0.394 18.088 19.000 -0.863 0.000 0.815 134 A HN 0.515 nan 8.150 nan 0.000 0.449 135 K N 1.025 121.331 120.400 -0.158 0.000 2.288 135 K HA -0.019 4.301 4.320 -0.000 0.000 0.201 135 K C 1.161 177.834 176.600 0.121 0.000 1.048 135 K CA 0.781 57.066 56.287 -0.005 0.000 0.956 135 K CB -0.871 31.627 32.500 -0.003 0.000 0.746 135 K HN 0.552 nan 8.250 nan 0.000 0.461 136 S N 1.443 117.257 115.700 0.190 0.000 2.564 136 S HA -0.080 4.390 4.470 -0.000 0.000 0.263 136 S C 1.154 175.948 174.600 0.323 0.000 1.378 136 S CA -0.223 58.197 58.200 0.366 0.000 0.996 136 S CB 0.817 64.374 63.200 0.596 0.000 0.881 136 S HN 0.367 nan 8.310 nan 0.000 0.555 137 R N -0.498 120.188 120.500 0.309 0.000 2.148 137 R HA -0.057 4.283 4.340 -0.000 0.000 0.227 137 R C 1.963 178.454 176.300 0.319 0.000 1.103 137 R CA 1.063 57.311 56.100 0.246 0.000 0.983 137 R CB -0.382 30.023 30.300 0.173 0.000 0.874 137 R HN 0.849 nan 8.270 nan 0.000 0.451 138 W N 0.877 122.282 121.300 0.175 0.000 2.247 138 W HA -0.371 4.289 4.660 -0.000 0.000 0.330 138 W C 1.773 178.383 176.519 0.152 0.000 1.278 138 W CA 1.974 59.419 57.345 0.167 0.000 1.174 138 W CB -1.514 28.069 29.460 0.205 0.000 1.153 138 W HN 0.152 nan 8.180 nan 0.000 0.464 139 Y N 1.750 122.032 120.300 -0.029 0.000 2.181 139 Y HA -0.384 4.166 4.550 0.000 0.000 0.284 139 Y C 2.523 178.342 175.900 -0.136 0.000 1.179 139 Y CA 2.921 60.822 58.100 -0.331 0.000 1.179 139 Y CB -1.112 37.185 38.460 -0.272 0.000 0.973 139 Y HN 0.226 nan 8.280 nan 0.000 0.519 140 N N -0.758 118.019 118.700 0.129 0.000 2.244 140 N HA -0.166 4.574 4.740 -0.000 0.000 0.183 140 N C 1.675 177.168 175.510 -0.027 0.000 1.016 140 N CA 1.203 54.286 53.050 0.056 0.000 0.866 140 N CB -0.128 38.433 38.487 0.123 0.000 0.980 140 N HN 0.289 nan 8.380 nan 0.000 0.430 141 Q N -0.697 119.115 119.800 0.020 0.000 2.049 141 Q HA 0.071 4.411 4.340 -0.000 0.000 0.198 141 Q C 0.265 176.241 176.000 -0.040 0.000 0.971 141 Q CA 1.395 57.211 55.803 0.022 0.000 0.833 141 Q CB -0.254 28.541 28.738 0.095 0.000 0.896 141 Q HN 0.495 nan 8.270 nan 0.000 0.434 142 T N -2.733 111.765 114.554 -0.092 0.000 3.410 142 T HA 0.346 4.696 4.350 -0.000 0.000 0.328 142 T C -2.381 172.076 174.700 -0.404 0.000 1.567 142 T CA -1.677 60.331 62.100 -0.154 0.000 1.626 142 T CB 1.321 70.187 68.868 -0.003 0.000 0.939 142 T HN -0.042 nan 8.240 nan 0.000 0.656 143 P HA -0.066 nan 4.420 nan 0.000 0.216 143 P C 1.079 177.990 177.300 -0.649 0.000 1.153 143 P CA 1.131 63.602 63.100 -1.049 0.000 0.848 143 P CB 0.182 31.299 31.700 -0.972 0.000 0.787 144 N N -0.552 117.939 118.700 -0.347 0.000 2.300 144 N HA -0.080 4.660 4.740 -0.000 0.000 0.179 144 N C 1.924 177.334 175.510 -0.167 0.000 1.016 144 N CA 0.677 53.602 53.050 -0.208 0.000 0.876 144 N CB -0.791 37.613 38.487 -0.139 0.000 0.979 144 N HN 0.148 nan 8.380 nan 0.000 0.432 145 R N 0.837 121.247 120.500 -0.150 0.000 2.075 145 R HA 0.048 4.388 4.340 -0.000 0.000 0.232 145 R C 1.836 178.082 176.300 -0.089 0.000 1.126 145 R CA 1.195 57.268 56.100 -0.045 0.000 0.963 145 R CB -0.190 30.148 30.300 0.063 0.000 0.858 145 R HN 0.166 nan 8.270 nan 0.000 0.435 146 A N 1.440 124.024 122.820 -0.393 0.000 1.908 146 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 146 A C 2.003 179.412 177.584 -0.291 0.000 1.181 146 A CA 1.646 53.219 52.037 -0.773 0.000 0.627 146 A CB -0.308 18.061 19.000 -1.052 0.000 0.818 146 A HN 0.351 nan 8.150 nan 0.000 0.445 147 K N -0.800 119.530 120.400 -0.115 0.000 2.025 147 K HA -0.088 4.231 4.320 -0.000 0.000 0.207 147 K C 2.376 178.991 176.600 0.025 0.000 1.049 147 K CA 1.244 57.537 56.287 0.009 0.000 0.933 147 K CB -0.219 32.307 32.500 0.043 0.000 0.714 147 K HN 0.359 nan 8.250 nan 0.000 0.438 148 R N 0.618 121.110 120.500 -0.014 0.000 2.094 148 R HA -0.162 4.178 4.340 -0.000 0.000 0.239 148 R C 2.334 178.744 176.300 0.182 0.000 1.137 148 R CA 1.746 57.840 56.100 -0.010 0.000 0.943 148 R CB -0.710 29.475 30.300 -0.193 0.000 0.850 148 R HN 0.036 nan 8.270 nan 0.000 0.433 149 V N 1.232 121.298 119.914 0.253 0.000 2.343 149 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 149 V C 2.258 178.558 176.094 0.344 0.000 1.051 149 V CA 1.688 64.219 62.300 0.385 0.000 1.036 149 V CB -0.357 31.780 31.823 0.523 0.000 0.654 149 V HN 0.309 nan 8.190 nan 0.000 0.451 150 I N -0.300 120.431 120.570 0.268 0.000 2.353 150 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 150 I C 2.479 178.726 176.117 0.216 0.000 1.119 150 I CA 1.549 62.999 61.300 0.250 0.000 1.417 150 I CB -0.486 37.604 38.000 0.151 0.000 1.078 150 I HN 0.300 nan 8.210 nan 0.000 0.421 151 T N 0.014 114.662 114.554 0.158 0.000 2.788 151 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 151 T C 1.881 176.625 174.700 0.074 0.000 1.044 151 T CA 1.912 64.074 62.100 0.103 0.000 1.139 151 T CB -0.249 68.668 68.868 0.082 0.000 0.867 151 T HN 0.366 nan 8.240 nan 0.000 0.454 152 T N 1.456 116.089 114.554 0.132 0.000 2.777 152 T HA 0.014 4.364 4.350 -0.000 0.000 0.266 152 T C 1.536 176.225 174.700 -0.019 0.000 1.040 152 T CA 0.744 62.865 62.100 0.035 0.000 1.141 152 T CB -0.438 68.498 68.868 0.113 0.000 0.868 152 T HN 0.376 nan 8.240 nan 0.000 0.444 153 F N 2.295 122.231 119.950 -0.023 0.000 2.186 153 F HA -0.001 4.525 4.527 -0.000 0.000 0.299 153 F C 2.469 178.216 175.800 -0.089 0.000 1.090 153 F CA 1.099 59.075 58.000 -0.040 0.000 1.307 153 F CB -0.050 38.975 39.000 0.041 0.000 1.019 153 F HN -0.097 nan 8.300 nan 0.000 0.489 154 R N 0.499 121.019 120.500 0.033 0.000 2.062 154 R HA -0.122 4.217 4.340 -0.000 0.000 0.231 154 R C 2.247 178.359 176.300 -0.314 0.000 1.136 154 R CA 2.542 58.529 56.100 -0.189 0.000 0.948 154 R CB -1.383 28.774 30.300 -0.238 0.000 0.845 154 R HN 0.377 nan 8.270 nan 0.000 0.430 155 T N -3.488 110.922 114.554 -0.241 0.000 2.942 155 T HA 0.151 4.501 4.350 -0.000 0.000 0.265 155 T C 1.497 176.045 174.700 -0.254 0.000 1.062 155 T CA 0.694 62.653 62.100 -0.236 0.000 1.139 155 T CB -0.432 68.341 68.868 -0.157 0.000 0.883 155 T HN 0.521 nan 8.240 nan 0.000 0.468 156 G N 1.696 110.315 108.800 -0.302 0.000 2.160 156 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.251 156 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.251 156 G C 0.214 174.898 174.900 -0.361 0.000 1.008 156 G CA 0.753 45.644 45.100 -0.348 0.000 0.724 156 G HN 1.297 nan 8.290 nan 0.000 0.514 157 T N -4.783 109.565 114.554 -0.342 0.000 2.887 157 T HA 0.579 4.929 4.350 -0.000 0.000 0.292 157 T C 0.357 174.884 174.700 -0.287 0.000 1.087 157 T CA -0.549 61.382 62.100 -0.282 0.000 1.009 157 T CB 1.330 70.144 68.868 -0.090 0.000 1.203 157 T HN 0.290 nan 8.240 nan 0.000 0.518 158 W N 0.268 121.597 121.300 0.049 0.000 3.388 158 W HA 0.229 4.889 4.660 0.000 0.000 0.324 158 W C 0.906 177.517 176.519 0.153 0.000 1.250 158 W CA -0.559 56.854 57.345 0.113 0.000 1.809 158 W CB -0.039 29.465 29.460 0.073 0.000 1.083 158 W HN 0.743 nan 8.180 nan 0.000 0.685 159 D N 1.067 121.617 120.400 0.249 0.000 2.191 159 D HA -0.270 4.370 4.640 -0.000 0.000 0.195 159 D C 2.201 178.601 176.300 0.168 0.000 1.003 159 D CA 2.003 56.106 54.000 0.172 0.000 0.867 159 D CB -0.592 40.260 40.800 0.087 0.000 0.926 159 D HN 0.206 nan 8.370 nan 0.000 0.450 160 A N -0.535 122.398 122.820 0.188 0.000 2.121 160 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 160 A C 1.377 178.900 177.584 -0.101 0.000 1.154 160 A CA 0.682 52.742 52.037 0.037 0.000 0.679 160 A CB -0.638 18.356 19.000 -0.010 0.000 0.795 160 A HN 0.284 nan 8.150 nan 0.000 0.458 161 Y N -0.037 120.362 120.300 0.165 0.000 2.490 161 Y HA 0.215 4.765 4.550 -0.000 0.000 0.281 161 Y C 1.021 176.960 175.900 0.064 0.000 1.174 161 Y CA 0.257 58.433 58.100 0.127 0.000 1.295 161 Y CB 0.020 38.571 38.460 0.151 0.000 1.062 161 Y HN 0.169 nan 8.280 nan 0.000 0.522 162 K N 0.000 120.483 120.400 0.139 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 162 K CA 0.000 56.364 56.287 0.129 0.000 0.838 162 K CB 0.000 32.540 32.500 0.067 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543