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 1g0m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TIFRTGTWDA 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 0.000 175.755 176.300 -0.908 0.000 1.140 1 M CA 0.000 54.768 55.300 -0.887 0.000 0.988 1 M CB 0.000 31.677 32.600 -1.538 0.000 1.302 2 N N 1.812 120.073 118.700 -0.732 0.000 2.934 2 N HA 0.473 5.212 4.740 -0.002 0.000 0.253 2 N C -0.119 175.253 175.510 -0.230 0.000 1.466 2 N CA -0.692 52.153 53.050 -0.343 0.000 0.858 2 N CB 0.298 38.743 38.487 -0.070 0.000 1.459 2 N HN 0.593 nan 8.380 nan 0.000 0.532 3 I N -0.296 120.249 120.570 -0.043 0.000 2.194 3 I HA -0.038 4.131 4.170 -0.002 0.000 0.246 3 I C 1.117 177.101 176.117 -0.223 0.000 1.093 3 I CA 1.505 62.723 61.300 -0.137 0.000 1.355 3 I CB -0.479 37.392 38.000 -0.216 0.000 1.046 3 I HN 0.607 nan 8.210 nan 0.000 0.413 4 F N 0.847 120.728 119.950 -0.115 0.000 2.146 4 F HA -0.138 4.388 4.527 -0.001 0.000 0.298 4 F C 2.486 178.336 175.800 0.084 0.000 1.096 4 F CA 1.719 59.699 58.000 -0.034 0.000 1.275 4 F CB -0.652 38.307 39.000 -0.068 0.000 1.008 4 F HN 0.103 nan 8.300 nan 0.000 0.480 5 E N -0.125 120.157 120.200 0.137 0.000 2.106 5 E HA -0.241 4.108 4.350 -0.002 0.000 0.192 5 E C 2.194 178.763 176.600 -0.052 0.000 0.984 5 E CA 1.194 57.604 56.400 0.017 0.000 0.806 5 E CB -0.258 29.378 29.700 -0.107 0.000 0.750 5 E HN 0.413 nan 8.360 nan 0.000 0.458 6 M N 0.739 120.234 119.600 -0.174 0.000 2.067 6 M HA -0.198 4.281 4.480 -0.002 0.000 0.260 6 M C 2.083 178.326 176.300 -0.094 0.000 1.069 6 M CA 1.608 56.733 55.300 -0.292 0.000 1.117 6 M CB -0.038 32.333 32.600 -0.381 0.000 1.334 6 M HN 0.133 nan 8.290 nan 0.000 0.407 7 L N -0.204 120.981 121.223 -0.064 0.000 2.141 7 L HA -0.191 4.148 4.340 -0.002 0.000 0.209 7 L C 2.642 179.480 176.870 -0.053 0.000 1.094 7 L CA 1.095 55.894 54.840 -0.068 0.000 0.763 7 L CB -0.603 41.342 42.059 -0.190 0.000 0.908 7 L HN 0.363 nan 8.230 nan 0.000 0.437 8 R N 0.834 121.331 120.500 -0.004 0.000 2.092 8 R HA -0.125 4.213 4.340 -0.002 0.000 0.231 8 R C 2.035 178.317 176.300 -0.031 0.000 1.119 8 R CA 1.508 57.551 56.100 -0.094 0.000 0.970 8 R CB -0.413 29.871 30.300 -0.026 0.000 0.864 8 R HN 0.256 nan 8.270 nan 0.000 0.440 9 I N 0.504 121.095 120.570 0.035 0.000 2.252 9 I HA -0.236 3.933 4.170 -0.002 0.000 0.245 9 I C 1.449 177.618 176.117 0.087 0.000 1.102 9 I CA 1.492 62.839 61.300 0.079 0.000 1.385 9 I CB -0.272 37.837 38.000 0.182 0.000 1.064 9 I HN 0.203 nan 8.210 nan 0.000 0.414 10 D N 0.363 120.839 120.400 0.126 0.000 2.149 10 D HA -0.125 4.514 4.640 -0.002 0.000 0.201 10 D C 2.043 178.394 176.300 0.084 0.000 0.972 10 D CA 1.088 55.164 54.000 0.127 0.000 0.835 10 D CB -0.020 40.890 40.800 0.183 0.000 0.966 10 D HN 0.346 nan 8.370 nan 0.000 0.476 11 E N -0.064 120.166 120.200 0.050 0.000 2.389 11 E HA 0.227 4.576 4.350 -0.002 0.000 0.199 11 E C 1.329 177.937 176.600 0.013 0.000 0.978 11 E CA 0.403 56.845 56.400 0.070 0.000 0.912 11 E CB 0.914 30.666 29.700 0.086 0.000 0.907 11 E HN 0.179 nan 8.360 nan 0.000 0.494 12 G N 1.750 110.528 108.800 -0.038 0.000 2.750 12 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.228 12 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.228 12 G C -0.849 173.993 174.900 -0.097 0.000 1.367 12 G CA -0.092 44.965 45.100 -0.072 0.000 0.871 12 G HN 0.199 nan 8.290 nan 0.000 0.560 13 L N -0.305 120.857 121.223 -0.102 0.000 2.439 13 L HA 0.875 5.214 4.340 -0.002 0.000 0.270 13 L C -0.099 176.720 176.870 -0.086 0.000 0.972 13 L CA -0.623 54.168 54.840 -0.080 0.000 0.836 13 L CB 1.693 43.709 42.059 -0.071 0.000 1.255 13 L HN 0.796 nan 8.230 nan 0.000 0.404 14 R N 4.987 125.454 120.500 -0.055 0.000 2.621 14 R HA 0.519 4.858 4.340 -0.002 0.000 0.292 14 R C -0.028 176.319 176.300 0.078 0.000 0.969 14 R CA -0.698 55.368 56.100 -0.057 0.000 0.887 14 R CB 1.950 32.081 30.300 -0.281 0.000 1.180 14 R HN 0.733 nan 8.270 nan 0.000 0.450 15 L N 1.564 122.823 121.223 0.059 0.000 2.607 15 L HA 0.206 4.545 4.340 -0.002 0.000 0.228 15 L C 0.372 177.296 176.870 0.090 0.000 1.123 15 L CA 0.234 55.117 54.840 0.072 0.000 0.890 15 L CB -0.068 42.015 42.059 0.039 0.000 1.103 15 L HN 0.374 nan 8.230 nan 0.000 0.468 16 K N 0.624 121.096 120.400 0.121 0.000 2.328 16 K HA 0.453 4.772 4.320 -0.002 0.000 0.246 16 K C -0.347 176.379 176.600 0.211 0.000 0.955 16 K CA -0.574 55.788 56.287 0.125 0.000 0.817 16 K CB 1.488 34.042 32.500 0.091 0.000 1.208 16 K HN -0.119 nan 8.250 nan 0.000 0.432 17 I N 4.824 125.487 120.570 0.156 0.000 2.826 17 I HA -0.008 4.161 4.170 -0.002 0.000 0.295 17 I C -0.245 176.042 176.117 0.282 0.000 1.213 17 I CA 0.572 61.971 61.300 0.164 0.000 1.436 17 I CB -0.179 37.852 38.000 0.053 0.000 1.348 17 I HN 0.688 nan 8.210 nan 0.000 0.570 18 Y N 4.379 124.780 120.300 0.168 0.000 2.715 18 Y HA 0.649 5.198 4.550 -0.002 0.000 0.331 18 Y C -1.137 174.864 175.900 0.168 0.000 1.197 18 Y CA -1.537 56.655 58.100 0.153 0.000 1.079 18 Y CB 0.982 39.496 38.460 0.090 0.000 1.298 18 Y HN 0.233 nan 8.280 nan 0.000 0.477 19 K N 2.114 122.636 120.400 0.204 0.000 2.206 19 K HA 0.210 4.529 4.320 -0.002 0.000 0.264 19 K C -0.984 175.672 176.600 0.093 0.000 0.967 19 K CA -0.856 55.422 56.287 -0.015 0.000 0.844 19 K CB 1.224 33.674 32.500 -0.084 0.000 1.099 19 K HN 0.829 nan 8.250 nan 0.000 0.441 20 D N 0.710 121.092 120.400 -0.031 0.000 2.398 20 D HA -0.077 4.562 4.640 -0.002 0.000 0.264 20 D C 1.169 177.477 176.300 0.014 0.000 1.263 20 D CA -0.137 53.908 54.000 0.075 0.000 1.037 20 D CB 0.042 40.882 40.800 0.068 0.000 1.101 20 D HN 0.565 nan 8.370 nan 0.000 0.551 21 T N -3.059 111.515 114.554 0.034 0.000 2.881 21 T HA -0.140 4.209 4.350 -0.002 0.000 0.270 21 T C 1.068 175.712 174.700 -0.093 0.000 1.068 21 T CA 0.934 63.030 62.100 -0.007 0.000 1.131 21 T CB -0.237 68.647 68.868 0.028 0.000 0.871 21 T HN 0.403 nan 8.240 nan 0.000 0.479 22 E N 0.898 120.983 120.200 -0.192 0.000 2.479 22 E HA 0.259 4.608 4.350 -0.002 0.000 0.193 22 E C 1.564 177.786 176.600 -0.630 0.000 1.049 22 E CA 0.533 56.695 56.400 -0.398 0.000 0.870 22 E CB 0.173 29.547 29.700 -0.544 0.000 0.944 22 E HN 0.744 nan 8.360 nan 0.000 0.492 23 G N 1.131 109.657 108.800 -0.457 0.000 2.132 23 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.234 23 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.234 23 G C -0.128 174.496 174.900 -0.461 0.000 0.989 23 G CA -0.058 44.800 45.100 -0.405 0.000 0.676 23 G HN 0.285 nan 8.290 nan 0.000 0.522 24 Y N -0.698 119.482 120.300 -0.201 0.000 2.352 24 Y HA 0.576 5.125 4.550 -0.002 0.000 0.326 24 Y C 0.995 176.724 175.900 -0.286 0.000 1.166 24 Y CA -1.455 56.494 58.100 -0.251 0.000 1.182 24 Y CB 0.853 39.233 38.460 -0.133 0.000 1.216 24 Y HN 0.161 nan 8.280 nan 0.000 0.474 25 Y N 1.662 122.012 120.300 0.084 0.000 2.632 25 Y HA 0.135 4.684 4.550 -0.002 0.000 0.329 25 Y C 0.469 176.287 175.900 -0.138 0.000 1.174 25 Y CA 0.421 58.491 58.100 -0.050 0.000 1.469 25 Y CB 0.420 38.869 38.460 -0.019 0.000 1.242 25 Y HN 0.532 nan 8.280 nan 0.000 0.540 26 T N 4.584 119.039 114.554 -0.166 0.000 2.864 26 T HA 0.670 5.019 4.350 -0.002 0.000 0.299 26 T C -1.315 173.148 174.700 -0.395 0.000 1.166 26 T CA -0.729 61.161 62.100 -0.349 0.000 1.007 26 T CB 2.129 70.621 68.868 -0.628 0.000 1.219 26 T HN 0.546 nan 8.240 nan 0.000 0.506 27 I N -0.519 120.009 120.570 -0.070 0.000 3.181 27 I HA 0.593 4.762 4.170 -0.002 0.000 0.311 27 I C 0.519 176.825 176.117 0.316 0.000 1.287 27 I CA 0.356 61.767 61.300 0.185 0.000 0.958 27 I CB 1.604 39.696 38.000 0.154 0.000 1.294 27 I HN 0.944 nan 8.210 nan 0.000 0.467 28 G N 4.068 113.049 108.800 0.302 0.000 2.550 28 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.277 28 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.277 28 G C -0.111 174.901 174.900 0.188 0.000 1.190 28 G CA 0.308 45.526 45.100 0.198 0.000 0.971 28 G HN 0.764 nan 8.290 nan 0.000 0.559 29 I N 2.766 123.398 120.570 0.105 0.000 2.234 29 I HA 0.453 4.622 4.170 -0.002 0.000 0.287 29 I C 1.470 177.718 176.117 0.219 0.000 1.131 29 I CA 0.924 62.203 61.300 -0.035 0.000 1.335 29 I CB 0.034 37.672 38.000 -0.604 0.000 1.511 29 I HN 1.770 nan 8.210 nan 0.000 0.588 30 G N 2.766 111.761 108.800 0.326 0.000 2.198 30 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.260 30 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.260 30 G C 0.201 175.260 174.900 0.265 0.000 1.025 30 G CA -0.004 45.321 45.100 0.374 0.000 0.769 30 G HN 0.737 nan 8.290 nan 0.000 0.507 31 H N -0.269 118.896 119.070 0.158 0.000 3.004 31 H HA 0.511 5.066 4.556 -0.002 0.000 0.267 31 H C 0.750 176.075 175.328 -0.005 0.000 1.165 31 H CA -0.700 55.386 56.048 0.063 0.000 1.450 31 H CB 0.281 30.101 29.762 0.097 0.000 1.488 31 H HN 0.402 nan 8.280 nan 0.000 0.478 32 L N 5.407 126.363 121.223 -0.445 0.000 2.455 32 L HA 0.059 4.398 4.340 -0.002 0.000 0.272 32 L C -0.139 176.527 176.870 -0.339 0.000 1.174 32 L CA 0.480 55.138 54.840 -0.304 0.000 0.869 32 L CB 0.336 42.249 42.059 -0.244 0.000 1.130 32 L HN 0.853 nan 8.230 nan 0.000 0.474 33 L N 2.870 124.025 121.223 -0.115 0.000 2.269 33 L HA 0.273 4.612 4.340 -0.002 0.000 0.200 33 L C 0.728 177.579 176.870 -0.033 0.000 1.069 33 L CA 0.657 55.485 54.840 -0.020 0.000 0.804 33 L CB 0.129 42.227 42.059 0.064 0.000 0.987 33 L HN 0.790 nan 8.230 nan 0.000 0.468 34 T N -1.911 112.632 114.554 -0.018 0.000 2.886 34 T HA 0.208 4.557 4.350 -0.002 0.000 0.330 34 T C -0.298 174.337 174.700 -0.109 0.000 1.488 34 T CA -0.607 61.466 62.100 -0.044 0.000 1.054 34 T CB 1.727 70.612 68.868 0.027 0.000 1.348 34 T HN -0.036 nan 8.240 nan 0.000 0.489 35 K N 0.977 121.230 120.400 -0.245 0.000 2.379 35 K HA 0.198 4.517 4.320 -0.002 0.000 0.194 35 K C 0.964 177.511 176.600 -0.088 0.000 1.031 35 K CA -0.031 55.969 56.287 -0.479 0.000 1.037 35 K CB 0.307 32.402 32.500 -0.675 0.000 0.824 35 K HN 0.502 nan 8.250 nan 0.000 0.516 36 S N 1.944 117.641 115.700 -0.004 0.000 2.560 36 S HA 0.054 4.523 4.470 -0.002 0.000 0.284 36 S C -1.716 172.985 174.600 0.168 0.000 1.327 36 S CA -1.234 57.009 58.200 0.072 0.000 1.055 36 S CB 0.651 63.888 63.200 0.062 0.000 0.868 36 S HN -0.011 nan 8.310 nan 0.000 0.506 37 P HA 0.083 nan 4.420 nan 0.000 0.245 37 P C 0.066 177.537 177.300 0.285 0.000 1.212 37 P CA 0.216 63.421 63.100 0.175 0.000 0.774 37 P CB -0.045 31.716 31.700 0.102 0.000 0.999 38 S N 0.336 116.170 115.700 0.224 0.000 2.475 38 S HA 0.204 4.672 4.470 -0.002 0.000 0.281 38 S C 1.045 175.664 174.600 0.031 0.000 1.198 38 S CA -0.712 57.575 58.200 0.144 0.000 1.063 38 S CB 0.257 63.495 63.200 0.063 0.000 0.972 38 S HN -0.156 nan 8.310 nan 0.000 0.486 39 L N 6.089 127.245 121.223 -0.112 0.000 2.131 39 L HA -0.049 4.290 4.340 -0.002 0.000 0.210 39 L C 1.944 178.649 176.870 -0.274 0.000 1.092 39 L CA 1.835 56.394 54.840 -0.469 0.000 0.759 39 L CB -0.828 41.046 42.059 -0.308 0.000 0.903 39 L HN 0.743 nan 8.230 nan 0.000 0.435 40 N N -0.094 118.529 118.700 -0.128 0.000 2.142 40 N HA -0.143 4.596 4.740 -0.002 0.000 0.186 40 N C 1.801 177.268 175.510 -0.072 0.000 1.023 40 N CA 1.465 54.465 53.050 -0.084 0.000 0.852 40 N CB -0.232 38.230 38.487 -0.043 0.000 0.998 40 N HN 0.494 nan 8.380 nan 0.000 0.424 41 A N 1.442 124.232 122.820 -0.050 0.000 1.933 41 A HA -0.004 4.314 4.320 -0.002 0.000 0.218 41 A C 2.419 179.978 177.584 -0.043 0.000 1.175 41 A CA 1.771 53.791 52.037 -0.027 0.000 0.628 41 A CB -0.633 18.370 19.000 0.005 0.000 0.814 41 A HN 0.342 nan 8.150 nan 0.000 0.444 42 A N -0.344 122.415 122.820 -0.101 0.000 1.902 42 A HA -0.148 4.171 4.320 -0.002 0.000 0.217 42 A C 2.112 179.637 177.584 -0.098 0.000 1.181 42 A CA 1.902 53.867 52.037 -0.119 0.000 0.623 42 A CB -0.381 18.402 19.000 -0.362 0.000 0.818 42 A HN 0.519 nan 8.150 nan 0.000 0.443 43 K N -0.583 119.744 120.400 -0.121 0.000 2.097 43 K HA -0.067 4.252 4.320 -0.002 0.000 0.205 43 K C 2.440 179.016 176.600 -0.040 0.000 1.050 43 K CA 1.190 57.431 56.287 -0.077 0.000 0.938 43 K CB -0.171 32.283 32.500 -0.077 0.000 0.718 43 K HN 0.428 nan 8.250 nan 0.000 0.442 44 S N 0.772 116.450 115.700 -0.037 0.000 2.368 44 S HA -0.158 4.311 4.470 -0.002 0.000 0.225 44 S C 1.762 176.357 174.600 -0.007 0.000 1.030 44 S CA 1.239 59.428 58.200 -0.019 0.000 0.999 44 S CB -0.105 63.084 63.200 -0.017 0.000 0.844 44 S HN 0.208 nan 8.310 nan 0.000 0.459 45 E N 0.841 121.039 120.200 -0.003 0.000 2.077 45 E HA -0.105 4.243 4.350 -0.002 0.000 0.193 45 E C 2.090 178.707 176.600 0.029 0.000 0.989 45 E CA 0.816 57.226 56.400 0.017 0.000 0.800 45 E CB -0.641 29.073 29.700 0.024 0.000 0.746 45 E HN 0.474 nan 8.360 nan 0.000 0.452 46 L N 1.984 123.220 121.223 0.022 0.000 2.012 46 L HA -0.189 4.150 4.340 -0.002 0.000 0.210 46 L C 1.537 178.412 176.870 0.009 0.000 1.073 46 L CA 1.985 56.840 54.840 0.025 0.000 0.748 46 L CB -0.571 41.497 42.059 0.014 0.000 0.891 46 L HN -0.083 nan 8.230 nan 0.000 0.431 47 D N -0.291 120.109 120.400 0.001 0.000 2.117 47 D HA -0.239 4.400 4.640 -0.002 0.000 0.197 47 D C 2.130 178.430 176.300 0.000 0.000 0.987 47 D CA 1.605 55.605 54.000 -0.002 0.000 0.829 47 D CB -0.131 40.666 40.800 -0.005 0.000 0.961 47 D HN 0.469 nan 8.370 nan 0.000 0.460 48 K N 0.674 121.076 120.400 0.004 0.000 2.148 48 K HA -0.028 4.291 4.320 -0.002 0.000 0.204 48 K C 1.921 178.525 176.600 0.007 0.000 1.050 48 K CA 1.174 57.464 56.287 0.006 0.000 0.942 48 K CB 0.024 32.529 32.500 0.009 0.000 0.724 48 K HN 0.020 nan 8.250 nan 0.000 0.446 49 A N 1.034 123.860 122.820 0.009 0.000 1.929 49 A HA -0.043 4.276 4.320 -0.002 0.000 0.216 49 A C 1.951 179.520 177.584 -0.026 0.000 1.176 49 A CA 0.983 53.017 52.037 -0.005 0.000 0.628 49 A CB -0.239 18.754 19.000 -0.012 0.000 0.816 49 A HN 0.298 nan 8.150 nan 0.000 0.444 50 I N -1.475 119.082 120.570 -0.021 0.000 2.703 50 I HA 0.107 4.276 4.170 -0.002 0.000 0.259 50 I C 1.751 177.862 176.117 -0.009 0.000 1.151 50 I CA 1.455 62.744 61.300 -0.018 0.000 1.470 50 I CB -1.332 36.660 38.000 -0.013 0.000 1.112 50 I HN 0.524 nan 8.210 nan 0.000 0.437 51 G N 2.783 111.580 108.800 -0.005 0.000 2.165 51 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.226 51 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.226 51 G C 0.297 175.196 174.900 -0.002 0.000 1.035 51 G CA 0.328 45.426 45.100 -0.003 0.000 0.744 51 G HN 0.613 nan 8.290 nan 0.000 0.501 52 R N -1.983 118.515 120.500 -0.002 0.000 2.712 52 R HA 0.477 4.816 4.340 -0.002 0.000 0.272 52 R C -0.935 175.363 176.300 -0.002 0.000 1.032 52 R CA -0.797 55.302 56.100 -0.002 0.000 0.874 52 R CB 0.188 30.487 30.300 -0.001 0.000 1.256 52 R HN 0.101 nan 8.270 nan 0.000 0.468 53 N N 0.610 119.309 118.700 -0.002 0.000 2.399 53 N HA 0.018 4.757 4.740 -0.002 0.000 0.259 53 N C 0.767 176.276 175.510 -0.002 0.000 1.160 53 N CA 0.304 53.352 53.050 -0.003 0.000 0.946 53 N CB 1.165 39.650 38.487 -0.003 0.000 1.156 53 N HN 0.681 nan 8.380 nan 0.000 0.489 54 T N 0.754 115.306 114.554 -0.003 0.000 3.051 54 T HA -0.019 4.330 4.350 -0.002 0.000 0.255 54 T C 0.852 175.552 174.700 -0.001 0.000 1.085 54 T CA 0.674 62.774 62.100 -0.000 0.000 1.109 54 T CB -0.604 68.265 68.868 0.002 0.000 0.921 54 T HN 0.844 nan 8.240 nan 0.000 0.488 55 N N 0.222 118.919 118.700 -0.005 0.000 2.948 55 N HA -0.235 4.504 4.740 -0.002 0.000 0.239 55 N C 1.197 176.705 175.510 -0.003 0.000 0.954 55 N CA 0.771 53.819 53.050 -0.004 0.000 0.941 55 N CB -1.805 36.682 38.487 -0.000 0.000 1.101 55 N HN 1.135 nan 8.380 nan 0.000 0.579 56 G N -1.603 107.194 108.800 -0.005 0.000 2.184 56 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.264 56 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.264 56 G C 0.003 174.917 174.900 0.023 0.000 0.975 56 G CA 0.535 45.635 45.100 -0.000 0.000 0.642 56 G HN 0.911 nan 8.290 nan 0.000 0.536 57 V N 2.057 121.984 119.914 0.022 0.000 2.604 57 V HA 0.782 4.901 4.120 -0.002 0.000 0.305 57 V C 0.559 176.669 176.094 0.027 0.000 1.043 57 V CA -0.426 61.892 62.300 0.031 0.000 0.888 57 V CB 1.768 33.605 31.823 0.024 0.000 0.995 57 V HN 0.677 nan 8.190 nan 0.000 0.429 58 I N 0.939 121.529 120.570 0.034 0.000 3.067 58 I HA 0.877 5.046 4.170 -0.002 0.000 0.312 58 I C 0.313 176.445 176.117 0.026 0.000 1.073 58 I CA -0.622 60.694 61.300 0.027 0.000 1.016 58 I CB 2.462 40.480 38.000 0.030 0.000 1.227 58 I HN 0.649 nan 8.210 nan 0.000 0.456 59 T N -1.012 113.554 114.554 0.021 0.000 2.862 59 T HA 0.313 4.662 4.350 -0.002 0.000 0.276 59 T C 0.756 175.470 174.700 0.023 0.000 0.974 59 T CA -0.462 61.649 62.100 0.019 0.000 0.966 59 T CB 1.733 70.610 68.868 0.014 0.000 1.072 59 T HN 0.869 nan 8.240 nan 0.000 0.538 60 K N 0.060 120.472 120.400 0.020 0.000 2.057 60 K HA -0.154 4.165 4.320 -0.002 0.000 0.207 60 K C 1.609 178.227 176.600 0.031 0.000 1.049 60 K CA 1.799 58.100 56.287 0.023 0.000 0.931 60 K CB -0.379 32.130 32.500 0.015 0.000 0.714 60 K HN 0.635 nan 8.250 nan 0.000 0.440 61 D N 0.414 120.828 120.400 0.024 0.000 2.117 61 D HA -0.138 4.501 4.640 -0.002 0.000 0.197 61 D C 1.610 177.930 176.300 0.034 0.000 0.987 61 D CA 1.250 55.265 54.000 0.026 0.000 0.829 61 D CB 0.082 40.891 40.800 0.015 0.000 0.961 61 D HN 0.310 nan 8.370 nan 0.000 0.460 62 E N -0.020 120.197 120.200 0.027 0.000 2.072 62 E HA -0.107 4.242 4.350 -0.002 0.000 0.191 62 E C 2.064 178.687 176.600 0.038 0.000 0.985 62 E CA 0.894 57.308 56.400 0.024 0.000 0.801 62 E CB -0.057 29.651 29.700 0.014 0.000 0.750 62 E HN 0.221 nan 8.360 nan 0.000 0.452 63 A N 1.194 124.044 122.820 0.050 0.000 1.933 63 A HA -0.239 4.079 4.320 -0.002 0.000 0.218 63 A C 1.895 179.558 177.584 0.132 0.000 1.175 63 A CA 1.483 53.564 52.037 0.074 0.000 0.628 63 A CB -0.350 18.687 19.000 0.062 0.000 0.814 63 A HN 0.153 nan 8.150 nan 0.000 0.444 64 E N -0.688 119.590 120.200 0.130 0.000 2.150 64 E HA -0.167 4.182 4.350 -0.002 0.000 0.193 64 E C 2.046 178.769 176.600 0.205 0.000 0.985 64 E CA 1.292 57.816 56.400 0.208 0.000 0.814 64 E CB -0.050 29.732 29.700 0.137 0.000 0.752 64 E HN 0.690 nan 8.360 nan 0.000 0.466 65 K N 0.865 121.337 120.400 0.119 0.000 2.057 65 K HA -0.103 4.216 4.320 -0.002 0.000 0.206 65 K C 1.964 178.627 176.600 0.105 0.000 1.050 65 K CA 0.824 57.164 56.287 0.088 0.000 0.935 65 K CB 0.007 32.533 32.500 0.042 0.000 0.715 65 K HN 0.066 nan 8.250 nan 0.000 0.439 66 L N 0.306 121.581 121.223 0.087 0.000 2.131 66 L HA -0.129 4.210 4.340 -0.002 0.000 0.210 66 L C 2.339 179.362 176.870 0.256 0.000 1.092 66 L CA 1.164 56.031 54.840 0.044 0.000 0.759 66 L CB -0.416 41.565 42.059 -0.131 0.000 0.903 66 L HN 0.268 nan 8.230 nan 0.000 0.435 67 F N 0.992 121.037 119.950 0.158 0.000 2.075 67 F HA -0.286 4.240 4.527 -0.002 0.000 0.297 67 F C 2.531 178.517 175.800 0.311 0.000 1.113 67 F CA 1.301 59.464 58.000 0.272 0.000 1.218 67 F CB -0.023 39.125 39.000 0.247 0.000 0.984 67 F HN 0.163 nan 8.300 nan 0.000 0.472 68 N N 0.654 119.493 118.700 0.230 0.000 2.061 68 N HA -0.245 4.494 4.740 -0.002 0.000 0.193 68 N C 1.696 177.281 175.510 0.126 0.000 1.030 68 N CA 1.823 54.968 53.050 0.159 0.000 0.856 68 N CB -0.673 37.874 38.487 0.100 0.000 1.023 68 N HN 0.537 nan 8.380 nan 0.000 0.424 69 Q N 0.305 120.181 119.800 0.127 0.000 2.084 69 Q HA -0.121 4.218 4.340 -0.002 0.000 0.202 69 Q C 1.166 177.236 176.000 0.117 0.000 0.978 69 Q CA 1.156 57.019 55.803 0.100 0.000 0.844 69 Q CB -0.040 28.748 28.738 0.083 0.000 0.898 69 Q HN 0.347 nan 8.270 nan 0.000 0.426 70 D N -0.164 120.354 120.400 0.197 0.000 2.144 70 D HA -0.107 4.532 4.640 -0.002 0.000 0.200 70 D C 1.940 178.375 176.300 0.225 0.000 0.978 70 D CA 0.789 54.919 54.000 0.217 0.000 0.833 70 D CB -0.039 40.965 40.800 0.341 0.000 0.961 70 D HN 0.046 nan 8.370 nan 0.000 0.470 71 V N 0.877 120.881 119.914 0.150 0.000 2.358 71 V HA -0.210 3.909 4.120 -0.002 0.000 0.246 71 V C 2.080 178.158 176.094 -0.027 0.000 1.047 71 V CA 1.620 63.895 62.300 -0.041 0.000 1.035 71 V CB -0.393 31.089 31.823 -0.569 0.000 0.658 71 V HN 0.055 nan 8.190 nan 0.000 0.452 72 D N 0.354 120.758 120.400 0.008 0.000 2.104 72 D HA -0.174 4.465 4.640 -0.002 0.000 0.194 72 D C 2.139 178.441 176.300 0.003 0.000 0.994 72 D CA 1.673 55.681 54.000 0.014 0.000 0.830 72 D CB -0.184 40.639 40.800 0.038 0.000 0.959 72 D HN 0.374 nan 8.370 nan 0.000 0.452 73 A N 0.220 123.051 122.820 0.018 0.000 1.972 73 A HA 0.015 4.334 4.320 -0.002 0.000 0.219 73 A C 2.294 179.869 177.584 -0.016 0.000 1.169 73 A CA 2.124 54.161 52.037 0.000 0.000 0.635 73 A CB -0.858 18.145 19.000 0.005 0.000 0.810 73 A HN 0.302 nan 8.150 nan 0.000 0.446 74 A N -0.534 122.290 122.820 0.007 0.000 1.898 74 A HA 0.027 4.346 4.320 -0.002 0.000 0.216 74 A C 2.219 179.769 177.584 -0.056 0.000 1.181 74 A CA 1.685 53.724 52.037 0.003 0.000 0.620 74 A CB -0.907 18.158 19.000 0.108 0.000 0.819 74 A HN 0.367 nan 8.150 nan 0.000 0.442 75 V N 0.135 120.004 119.914 -0.074 0.000 2.287 75 V HA -0.288 3.831 4.120 -0.002 0.000 0.248 75 V C 2.626 178.618 176.094 -0.170 0.000 1.053 75 V CA 2.323 64.527 62.300 -0.160 0.000 1.027 75 V CB -0.834 30.918 31.823 -0.119 0.000 0.646 75 V HN 0.524 nan 8.190 nan 0.000 0.447 76 R N 0.044 120.485 120.500 -0.098 0.000 2.120 76 R HA -0.089 4.250 4.340 -0.002 0.000 0.234 76 R C 2.428 178.679 176.300 -0.083 0.000 1.123 76 R CA 1.267 57.318 56.100 -0.082 0.000 0.975 76 R CB -0.710 29.563 30.300 -0.045 0.000 0.866 76 R HN 0.612 nan 8.270 nan 0.000 0.446 77 G N 1.028 109.781 108.800 -0.078 0.000 2.408 77 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.217 77 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.217 77 G C 1.421 176.270 174.900 -0.084 0.000 1.150 77 G CA 0.424 45.483 45.100 -0.067 0.000 0.776 77 G HN 0.152 nan 8.290 nan 0.000 0.542 78 I N 0.389 120.880 120.570 -0.132 0.000 2.202 78 I HA -0.093 4.076 4.170 -0.002 0.000 0.242 78 I C 2.608 178.633 176.117 -0.153 0.000 1.091 78 I CA 0.695 61.899 61.300 -0.161 0.000 1.368 78 I CB -0.124 37.692 38.000 -0.306 0.000 1.058 78 I HN 0.105 nan 8.210 nan 0.000 0.410 79 L N -0.080 121.029 121.223 -0.189 0.000 2.191 79 L HA -0.169 4.170 4.340 -0.002 0.000 0.212 79 L C 2.373 179.206 176.870 -0.062 0.000 1.103 79 L CA 1.176 55.941 54.840 -0.125 0.000 0.769 79 L CB -0.468 41.516 42.059 -0.124 0.000 0.908 79 L HN 0.164 nan 8.230 nan 0.000 0.438 80 R N -0.666 119.799 120.500 -0.059 0.000 2.280 80 R HA 0.062 4.401 4.340 -0.002 0.000 0.195 80 R C 0.816 177.100 176.300 -0.027 0.000 0.935 80 R CA -0.106 55.973 56.100 -0.035 0.000 1.033 80 R CB 0.065 30.345 30.300 -0.033 0.000 0.964 80 R HN 0.206 nan 8.270 nan 0.000 0.489 81 N N 0.317 118.999 118.700 -0.030 0.000 2.472 81 N HA 0.063 4.802 4.740 -0.002 0.000 0.277 81 N C 0.453 175.960 175.510 -0.007 0.000 1.081 81 N CA 0.139 53.178 53.050 -0.018 0.000 0.973 81 N CB 1.664 40.139 38.487 -0.019 0.000 1.105 81 N HN 0.071 nan 8.380 nan 0.000 0.470 82 A N 4.287 127.106 122.820 -0.002 0.000 2.019 82 A HA -0.123 4.196 4.320 -0.002 0.000 0.219 82 A C 1.907 179.497 177.584 0.010 0.000 1.164 82 A CA 1.424 53.463 52.037 0.004 0.000 0.644 82 A CB -0.026 18.976 19.000 0.003 0.000 0.805 82 A HN 0.718 nan 8.150 nan 0.000 0.449 83 K N -0.705 119.701 120.400 0.010 0.000 2.262 83 K HA 0.276 4.595 4.320 -0.002 0.000 0.200 83 K C 1.621 178.235 176.600 0.024 0.000 1.049 83 K CA 0.507 56.803 56.287 0.016 0.000 0.979 83 K CB -0.086 32.424 32.500 0.017 0.000 0.773 83 K HN 0.479 nan 8.250 nan 0.000 0.474 84 L N 0.099 121.335 121.223 0.021 0.000 2.168 84 L HA 0.041 4.380 4.340 -0.002 0.000 0.203 84 L C 2.303 179.212 176.870 0.065 0.000 1.078 84 L CA 0.656 55.517 54.840 0.035 0.000 0.780 84 L CB -0.296 41.769 42.059 0.011 0.000 0.939 84 L HN 0.074 nan 8.230 nan 0.000 0.451 85 K N 0.749 121.173 120.400 0.040 0.000 2.034 85 K HA -0.200 4.119 4.320 -0.002 0.000 0.214 85 K C -0.535 176.129 176.600 0.107 0.000 1.051 85 K CA 1.967 58.292 56.287 0.063 0.000 0.931 85 K CB -0.842 31.675 32.500 0.028 0.000 0.715 85 K HN 0.180 nan 8.250 nan 0.000 0.446 86 P HA -0.107 nan 4.420 nan 0.000 0.218 86 P C 1.498 178.846 177.300 0.080 0.000 1.149 86 P CA 0.965 64.105 63.100 0.066 0.000 0.817 86 P CB -0.005 31.718 31.700 0.038 0.000 0.785 87 V N -1.027 118.941 119.914 0.090 0.000 2.270 87 V HA -0.252 3.867 4.120 -0.002 0.000 0.245 87 V C 2.481 178.659 176.094 0.140 0.000 1.043 87 V CA 1.652 64.008 62.300 0.093 0.000 1.014 87 V CB -1.562 30.305 31.823 0.074 0.000 0.645 87 V HN -0.015 nan 8.190 nan 0.000 0.447 88 Y N 1.464 121.791 120.300 0.045 0.000 2.114 88 Y HA -0.304 4.244 4.550 -0.003 0.000 0.282 88 Y C 2.415 178.346 175.900 0.050 0.000 1.165 88 Y CA 2.186 60.318 58.100 0.053 0.000 1.148 88 Y CB -0.230 38.251 38.460 0.037 0.000 0.972 88 Y HN 0.306 nan 8.280 nan 0.000 0.504 89 D N -0.885 119.618 120.400 0.173 0.000 2.218 89 D HA -0.155 4.484 4.640 -0.002 0.000 0.204 89 D C 2.331 178.644 176.300 0.022 0.000 0.976 89 D CA 1.522 55.574 54.000 0.086 0.000 0.853 89 D CB -0.371 40.490 40.800 0.101 0.000 0.939 89 D HN 0.487 nan 8.370 nan 0.000 0.481 90 S N -0.660 115.061 115.700 0.035 0.000 2.527 90 S HA 0.040 4.509 4.470 -0.002 0.000 0.222 90 S C 1.002 175.631 174.600 0.049 0.000 0.985 90 S CA -0.178 58.044 58.200 0.036 0.000 0.921 90 S CB -0.077 63.148 63.200 0.042 0.000 0.772 90 S HN 0.073 nan 8.310 nan 0.000 0.529 91 L N 2.904 124.135 121.223 0.014 0.000 2.421 91 L HA 0.386 4.725 4.340 -0.002 0.000 0.263 91 L C 0.619 177.456 176.870 -0.055 0.000 1.122 91 L CA -0.944 53.914 54.840 0.029 0.000 0.804 91 L CB 0.478 42.541 42.059 0.006 0.000 1.150 91 L HN 0.379 nan 8.230 nan 0.000 0.457 92 D N 0.903 121.278 120.400 -0.042 0.000 2.398 92 D HA 0.096 4.735 4.640 -0.002 0.000 0.247 92 D C 0.730 176.945 176.300 -0.142 0.000 1.227 92 D CA -0.170 53.781 54.000 -0.081 0.000 0.980 92 D CB 1.403 42.156 40.800 -0.080 0.000 1.106 92 D HN 0.565 nan 8.370 nan 0.000 0.493 93 A N 0.505 123.256 122.820 -0.114 0.000 1.933 93 A HA -0.086 4.233 4.320 -0.002 0.000 0.218 93 A C 2.355 179.854 177.584 -0.141 0.000 1.175 93 A CA 1.309 53.284 52.037 -0.104 0.000 0.628 93 A CB -0.815 18.169 19.000 -0.026 0.000 0.814 93 A HN 0.433 nan 8.150 nan 0.000 0.444 94 V N -0.002 119.772 119.914 -0.233 0.000 2.307 94 V HA -0.243 3.876 4.120 -0.002 0.000 0.245 94 V C 2.564 178.341 176.094 -0.527 0.000 1.045 94 V CA 2.136 64.137 62.300 -0.498 0.000 1.024 94 V CB -0.829 30.573 31.823 -0.703 0.000 0.651 94 V HN 0.523 nan 8.190 nan 0.000 0.449 95 R N -0.227 120.035 120.500 -0.396 0.000 2.152 95 R HA -0.098 4.241 4.340 -0.002 0.000 0.232 95 R C 2.507 178.690 176.300 -0.194 0.000 1.117 95 R CA 1.113 57.019 56.100 -0.323 0.000 0.981 95 R CB -0.338 29.869 30.300 -0.156 0.000 0.870 95 R HN 0.482 nan 8.270 nan 0.000 0.451 96 R N 0.430 120.814 120.500 -0.193 0.000 2.105 96 R HA -0.108 4.231 4.340 -0.002 0.000 0.239 96 R C 2.339 178.625 176.300 -0.023 0.000 1.135 96 R CA 1.434 57.432 56.100 -0.169 0.000 0.967 96 R CB -0.366 29.681 30.300 -0.423 0.000 0.861 96 R HN 0.207 nan 8.270 nan 0.000 0.442 97 A N 1.159 123.919 122.820 -0.101 0.000 1.940 97 A HA -0.151 4.168 4.320 -0.002 0.000 0.219 97 A C 2.358 179.867 177.584 -0.125 0.000 1.176 97 A CA 1.739 53.746 52.037 -0.051 0.000 0.631 97 A CB -0.630 18.402 19.000 0.052 0.000 0.814 97 A HN 0.415 nan 8.150 nan 0.000 0.446 98 A N -0.716 121.914 122.820 -0.316 0.000 1.933 98 A HA -0.035 4.284 4.320 -0.002 0.000 0.218 98 A C 2.120 179.600 177.584 -0.174 0.000 1.175 98 A CA 1.712 53.482 52.037 -0.445 0.000 0.628 98 A CB -0.533 17.732 19.000 -1.225 0.000 0.814 98 A HN 0.623 nan 8.150 nan 0.000 0.444 99 L N -0.175 121.075 121.223 0.045 0.000 2.093 99 L HA -0.035 4.304 4.340 -0.002 0.000 0.208 99 L C 2.191 179.133 176.870 0.119 0.000 1.085 99 L CA 1.493 56.468 54.840 0.226 0.000 0.755 99 L CB -0.350 41.908 42.059 0.332 0.000 0.904 99 L HN 0.430 nan 8.230 nan 0.000 0.435 100 I N -0.362 120.275 120.570 0.111 0.000 2.226 100 I HA -0.307 3.862 4.170 -0.002 0.000 0.245 100 I C 2.371 178.531 176.117 0.073 0.000 1.100 100 I CA 1.310 62.656 61.300 0.076 0.000 1.374 100 I CB -0.607 37.424 38.000 0.051 0.000 1.057 100 I HN 0.435 nan 8.210 nan 0.000 0.413 101 N N 1.416 120.137 118.700 0.035 0.000 2.069 101 N HA -0.211 4.527 4.740 -0.002 0.000 0.191 101 N C 1.961 177.544 175.510 0.122 0.000 1.031 101 N CA 1.852 54.941 53.050 0.064 0.000 0.852 101 N CB -0.111 38.405 38.487 0.048 0.000 1.018 101 N HN 0.291 nan 8.380 nan 0.000 0.423 102 M N -0.070 119.554 119.600 0.040 0.000 2.117 102 M HA -0.126 4.353 4.480 -0.002 0.000 0.262 102 M C 2.225 178.489 176.300 -0.059 0.000 1.065 102 M CA 1.051 56.293 55.300 -0.098 0.000 1.114 102 M CB -0.143 32.268 32.600 -0.315 0.000 1.361 102 M HN -0.051 nan 8.290 nan 0.000 0.408 103 V N -0.320 119.594 119.914 0.001 0.000 2.427 103 V HA -0.246 3.872 4.120 -0.002 0.000 0.248 103 V C 2.086 178.225 176.094 0.076 0.000 1.051 103 V CA 1.660 63.965 62.300 0.009 0.000 1.048 103 V CB -0.724 31.103 31.823 0.006 0.000 0.666 103 V HN 0.359 nan 8.190 nan 0.000 0.456 104 F N 0.564 120.507 119.950 -0.012 0.000 2.171 104 F HA -0.236 4.290 4.527 -0.002 0.000 0.300 104 F C 2.551 178.377 175.800 0.042 0.000 1.090 104 F CA 2.304 60.319 58.000 0.024 0.000 1.293 104 F CB -0.073 38.959 39.000 0.054 0.000 1.013 104 F HN 0.123 nan 8.300 nan 0.000 0.486 105 Q N -0.063 119.908 119.800 0.286 0.000 2.096 105 Q HA -0.147 4.192 4.340 -0.002 0.000 0.197 105 Q C 1.850 177.905 176.000 0.092 0.000 0.964 105 Q CA 1.830 57.763 55.803 0.216 0.000 0.838 105 Q CB 0.003 28.898 28.738 0.261 0.000 0.906 105 Q HN 0.602 nan 8.270 nan 0.000 0.444 106 M N -2.708 116.910 119.600 0.029 0.000 2.306 106 M HA 0.424 4.903 4.480 -0.002 0.000 0.292 106 M C 0.430 176.724 176.300 -0.011 0.000 1.018 106 M CA 0.382 55.689 55.300 0.012 0.000 1.007 106 M CB 1.521 34.117 32.600 -0.006 0.000 1.510 106 M HN 0.074 nan 8.290 nan 0.000 0.537 107 G N 2.273 111.054 108.800 -0.033 0.000 2.712 107 G HA2 -0.205 3.753 3.960 -0.002 0.000 0.686 107 G HA3 -0.205 3.753 3.960 -0.002 0.000 0.686 107 G C -0.032 174.849 174.900 -0.031 0.000 1.321 107 G CA 0.061 45.136 45.100 -0.042 0.000 0.813 107 G HN 0.588 nan 8.290 nan 0.000 0.599 108 E N -0.336 119.844 120.200 -0.033 0.000 2.051 108 E HA -0.167 4.182 4.350 -0.002 0.000 0.192 108 E C 2.379 178.974 176.600 -0.008 0.000 0.991 108 E CA 2.196 58.581 56.400 -0.025 0.000 0.799 108 E CB -0.315 29.367 29.700 -0.031 0.000 0.748 108 E HN 0.628 nan 8.360 nan 0.000 0.449 109 T N 0.219 114.769 114.554 -0.006 0.000 2.684 109 T HA -0.126 4.223 4.350 -0.002 0.000 0.267 109 T C 1.766 176.485 174.700 0.033 0.000 1.036 109 T CA 1.319 63.424 62.100 0.008 0.000 1.148 109 T CB -0.764 68.105 68.868 0.000 0.000 0.863 109 T HN 0.444 nan 8.240 nan 0.000 0.436 110 G N 1.245 110.067 108.800 0.037 0.000 2.459 110 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.217 110 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.217 110 G C 1.716 176.708 174.900 0.153 0.000 1.183 110 G CA 1.046 46.198 45.100 0.086 0.000 0.776 110 G HN 0.444 nan 8.290 nan 0.000 0.552 111 V N 1.720 121.665 119.914 0.051 0.000 2.343 111 V HA -0.119 3.999 4.120 -0.002 0.000 0.247 111 V C 3.327 179.487 176.094 0.110 0.000 1.051 111 V CA 1.867 64.169 62.300 0.003 0.000 1.036 111 V CB -0.948 30.792 31.823 -0.138 0.000 0.654 111 V HN 0.481 nan 8.190 nan 0.000 0.451 112 A N 0.682 123.543 122.820 0.068 0.000 2.076 112 A HA -0.115 4.204 4.320 -0.002 0.000 0.220 112 A C 2.280 179.919 177.584 0.092 0.000 1.160 112 A CA 1.742 53.816 52.037 0.062 0.000 0.653 112 A CB -0.954 18.064 19.000 0.030 0.000 0.801 112 A HN 0.572 nan 8.150 nan 0.000 0.455 113 G N -1.928 106.950 108.800 0.129 0.000 2.650 113 G HA2 0.058 4.017 3.960 -0.002 0.000 0.214 113 G HA3 0.058 4.017 3.960 -0.002 0.000 0.214 113 G C 0.561 175.512 174.900 0.085 0.000 1.136 113 G CA -0.030 45.121 45.100 0.084 0.000 0.789 113 G HN 0.469 nan 8.290 nan 0.000 0.536 114 F N 2.235 122.165 119.950 -0.032 0.000 2.705 114 F HA 0.154 4.679 4.527 -0.003 0.000 0.355 114 F C 2.031 177.813 175.800 -0.030 0.000 1.172 114 F CA -0.452 57.531 58.000 -0.029 0.000 1.332 114 F CB -0.140 38.830 39.000 -0.049 0.000 1.621 114 F HN -0.044 nan 8.300 nan 0.000 0.605 115 T N -0.450 114.152 114.554 0.080 0.000 2.597 115 T HA -0.279 4.070 4.350 -0.002 0.000 0.267 115 T C 1.973 176.693 174.700 0.033 0.000 1.053 115 T CA 1.810 63.936 62.100 0.043 0.000 1.165 115 T CB -0.124 68.750 68.868 0.011 0.000 0.863 115 T HN 0.394 nan 8.240 nan 0.000 0.427 116 N N 0.916 119.629 118.700 0.022 0.000 2.188 116 N HA -0.020 4.719 4.740 -0.002 0.000 0.184 116 N C 2.216 177.739 175.510 0.022 0.000 1.018 116 N CA 1.013 54.070 53.050 0.012 0.000 0.858 116 N CB -0.523 37.964 38.487 0.001 0.000 0.989 116 N HN 0.303 nan 8.380 nan 0.000 0.426 117 S N 1.463 117.204 115.700 0.069 0.000 2.368 117 S HA 0.012 4.481 4.470 -0.002 0.000 0.225 117 S C 2.177 176.767 174.600 -0.016 0.000 1.030 117 S CA 0.651 58.886 58.200 0.059 0.000 0.999 117 S CB -0.289 63.013 63.200 0.169 0.000 0.844 117 S HN 0.242 nan 8.310 nan 0.000 0.459 118 L N 1.225 122.454 121.223 0.009 0.000 2.042 118 L HA -0.128 4.211 4.340 -0.002 0.000 0.210 118 L C 2.739 179.588 176.870 -0.035 0.000 1.076 118 L CA 1.462 56.286 54.840 -0.026 0.000 0.749 118 L CB -0.517 41.547 42.059 0.009 0.000 0.893 118 L HN 0.286 nan 8.230 nan 0.000 0.432 119 R N 0.504 120.989 120.500 -0.026 0.000 2.092 119 R HA -0.157 4.182 4.340 -0.002 0.000 0.231 119 R C 2.255 178.512 176.300 -0.071 0.000 1.119 119 R CA 1.461 57.538 56.100 -0.040 0.000 0.970 119 R CB -0.169 30.114 30.300 -0.029 0.000 0.864 119 R HN 0.292 nan 8.270 nan 0.000 0.440 120 M N 0.544 120.100 119.600 -0.074 0.000 2.175 120 M HA -0.118 4.361 4.480 -0.002 0.000 0.264 120 M C 2.197 178.394 176.300 -0.172 0.000 1.063 120 M CA 1.434 56.667 55.300 -0.112 0.000 1.119 120 M CB -0.117 32.437 32.600 -0.077 0.000 1.377 120 M HN 0.173 nan 8.290 nan 0.000 0.415 121 L N -0.342 120.803 121.223 -0.129 0.000 2.046 121 L HA -0.229 4.110 4.340 -0.002 0.000 0.208 121 L C 2.628 179.420 176.870 -0.130 0.000 1.077 121 L CA 1.392 56.175 54.840 -0.094 0.000 0.747 121 L CB -0.684 41.320 42.059 -0.093 0.000 0.896 121 L HN 0.381 nan 8.230 nan 0.000 0.432 122 Q N -0.010 119.734 119.800 -0.093 0.000 2.170 122 Q HA -0.249 4.090 4.340 -0.002 0.000 0.203 122 Q C 2.083 177.997 176.000 -0.143 0.000 0.976 122 Q CA 1.471 57.229 55.803 -0.075 0.000 0.858 122 Q CB 0.081 28.793 28.738 -0.043 0.000 0.907 122 Q HN 0.514 nan 8.270 nan 0.000 0.433 123 Q N -0.271 119.411 119.800 -0.197 0.000 2.451 123 Q HA -0.003 4.336 4.340 -0.002 0.000 0.206 123 Q C -0.369 175.394 176.000 -0.395 0.000 0.947 123 Q CA 0.362 56.028 55.803 -0.230 0.000 0.937 123 Q CB 0.438 29.066 28.738 -0.183 0.000 1.025 123 Q HN 0.214 nan 8.270 nan 0.000 0.511 124 K N -0.015 119.979 120.400 -0.677 0.000 3.192 124 K HA -0.187 4.131 4.320 -0.002 0.000 0.278 124 K C -0.723 175.060 176.600 -1.362 0.000 1.164 124 K CA 0.469 55.906 56.287 -1.417 0.000 0.816 124 K CB -1.306 30.679 32.500 -0.859 0.000 1.256 124 K HN 0.220 nan 8.250 nan 0.000 0.497 125 R N 0.337 120.351 120.500 -0.810 0.000 3.570 125 R HA 0.109 4.448 4.340 -0.002 0.000 0.233 125 R C 0.750 176.912 176.300 -0.229 0.000 1.492 125 R CA -0.355 55.489 56.100 -0.427 0.000 1.504 125 R CB -0.228 29.935 30.300 -0.229 0.000 1.314 125 R HN 0.275 nan 8.270 nan 0.000 0.687 126 W N 0.698 121.999 121.300 0.001 0.000 2.317 126 W HA -0.225 4.435 4.660 -0.000 0.000 0.318 126 W C 1.274 177.808 176.519 0.026 0.000 1.227 126 W CA 0.496 57.853 57.345 0.019 0.000 1.269 126 W CB -0.083 29.400 29.460 0.038 0.000 1.155 126 W HN 0.341 nan 8.180 nan 0.000 0.484 127 D N 0.087 120.633 120.400 0.242 0.000 2.144 127 D HA -0.131 4.508 4.640 -0.002 0.000 0.200 127 D C 1.773 178.128 176.300 0.092 0.000 0.978 127 D CA 1.408 55.496 54.000 0.147 0.000 0.833 127 D CB -0.516 40.346 40.800 0.104 0.000 0.961 127 D HN 0.337 nan 8.370 nan 0.000 0.470 128 E N 0.606 120.839 120.200 0.056 0.000 2.106 128 E HA -0.045 4.304 4.350 -0.002 0.000 0.192 128 E C 2.075 178.698 176.600 0.038 0.000 0.984 128 E CA 0.922 57.338 56.400 0.025 0.000 0.806 128 E CB -0.018 29.675 29.700 -0.012 0.000 0.750 128 E HN 0.186 nan 8.360 nan 0.000 0.458 129 A N 1.421 124.273 122.820 0.053 0.000 1.930 129 A HA -0.063 4.256 4.320 -0.002 0.000 0.217 129 A C 2.376 180.018 177.584 0.098 0.000 1.175 129 A CA 1.473 53.542 52.037 0.053 0.000 0.627 129 A CB -0.572 18.450 19.000 0.036 0.000 0.815 129 A HN 0.284 nan 8.150 nan 0.000 0.443 130 A N -0.556 122.346 122.820 0.137 0.000 1.902 130 A HA -0.009 4.310 4.320 -0.002 0.000 0.217 130 A C 2.210 179.848 177.584 0.089 0.000 1.181 130 A CA 1.809 53.938 52.037 0.153 0.000 0.623 130 A CB -0.821 18.274 19.000 0.159 0.000 0.818 130 A HN 0.369 nan 8.150 nan 0.000 0.443 131 V N 0.935 120.880 119.914 0.053 0.000 2.379 131 V HA -0.223 3.896 4.120 -0.002 0.000 0.245 131 V C 2.467 178.565 176.094 0.006 0.000 1.044 131 V CA 1.992 64.294 62.300 0.003 0.000 1.036 131 V CB -0.870 30.954 31.823 0.002 0.000 0.664 131 V HN 0.738 nan 8.190 nan 0.000 0.453 132 N N 0.261 118.986 118.700 0.042 0.000 2.188 132 N HA -0.124 4.615 4.740 -0.002 0.000 0.184 132 N C 1.893 177.482 175.510 0.131 0.000 1.018 132 N CA 1.303 54.388 53.050 0.058 0.000 0.858 132 N CB -0.040 38.481 38.487 0.057 0.000 0.989 132 N HN 0.416 nan 8.380 nan 0.000 0.426 133 L N 0.829 122.171 121.223 0.198 0.000 2.131 133 L HA -0.106 4.233 4.340 -0.002 0.000 0.210 133 L C 2.511 179.597 176.870 0.360 0.000 1.092 133 L CA 1.067 56.147 54.840 0.399 0.000 0.759 133 L CB -0.337 41.986 42.059 0.440 0.000 0.903 133 L HN 0.175 nan 8.230 nan 0.000 0.435 134 A N -0.489 122.363 122.820 0.053 0.000 2.067 134 A HA -0.116 4.203 4.320 -0.002 0.000 0.219 134 A C 1.329 178.764 177.584 -0.250 0.000 1.158 134 A CA 0.831 52.644 52.037 -0.374 0.000 0.661 134 A CB -0.245 18.291 19.000 -0.773 0.000 0.801 134 A HN 0.262 nan 8.150 nan 0.000 0.452 135 K N 1.797 122.166 120.400 -0.052 0.000 2.307 135 K HA 0.237 4.556 4.320 -0.002 0.000 0.240 135 K C -0.592 176.045 176.600 0.061 0.000 1.214 135 K CA 0.259 56.538 56.287 -0.013 0.000 1.149 135 K CB -0.192 32.296 32.500 -0.019 0.000 1.668 135 K HN 0.517 nan 8.250 nan 0.000 0.314 136 S N -0.963 114.828 115.700 0.151 0.000 2.570 136 S HA 0.282 4.751 4.470 -0.002 0.000 0.270 136 S C 0.543 175.297 174.600 0.257 0.000 1.149 136 S CA -1.151 57.168 58.200 0.199 0.000 0.837 136 S CB 2.049 65.493 63.200 0.408 0.000 1.124 136 S HN 0.495 nan 8.310 nan 0.000 0.465 137 R N -0.179 120.448 120.500 0.211 0.000 2.096 137 R HA -0.112 4.227 4.340 -0.002 0.000 0.235 137 R C 1.882 178.367 176.300 0.309 0.000 1.127 137 R CA 2.025 58.251 56.100 0.208 0.000 0.968 137 R CB -0.479 29.918 30.300 0.163 0.000 0.861 137 R HN 0.804 nan 8.270 nan 0.000 0.440 138 W N 0.640 122.070 121.300 0.216 0.000 2.318 138 W HA -0.316 4.344 4.660 -0.001 0.000 0.313 138 W C 1.832 178.486 176.519 0.225 0.000 1.221 138 W CA 1.941 59.431 57.345 0.242 0.000 1.266 138 W CB -0.923 28.760 29.460 0.373 0.000 1.150 138 W HN 0.212 nan 8.180 nan 0.000 0.496 139 Y N 1.494 121.823 120.300 0.049 0.000 2.200 139 Y HA -0.210 4.339 4.550 -0.002 0.000 0.290 139 Y C 2.115 177.928 175.900 -0.144 0.000 1.137 139 Y CA 2.656 60.594 58.100 -0.271 0.000 1.163 139 Y CB -0.843 37.552 38.460 -0.109 0.000 0.988 139 Y HN 0.008 nan 8.280 nan 0.000 0.518 140 N N -0.615 118.179 118.700 0.157 0.000 2.331 140 N HA -0.156 4.583 4.740 -0.002 0.000 0.180 140 N C 1.601 177.093 175.510 -0.029 0.000 1.019 140 N CA 1.198 54.288 53.050 0.067 0.000 0.881 140 N CB -0.024 38.536 38.487 0.123 0.000 0.972 140 N HN 0.360 nan 8.380 nan 0.000 0.435 141 Q N -0.488 119.308 119.800 -0.006 0.000 2.165 141 Q HA 0.074 4.413 4.340 -0.002 0.000 0.197 141 Q C 0.442 176.399 176.000 -0.072 0.000 0.952 141 Q CA 1.039 56.835 55.803 -0.011 0.000 0.848 141 Q CB 0.070 28.841 28.738 0.056 0.000 0.931 141 Q HN 0.408 nan 8.270 nan 0.000 0.470 142 T N -1.485 112.981 114.554 -0.145 0.000 3.401 142 T HA 0.302 4.651 4.350 -0.002 0.000 0.341 142 T C -2.327 172.144 174.700 -0.383 0.000 1.674 142 T CA -1.596 60.393 62.100 -0.184 0.000 1.600 142 T CB 1.336 70.161 68.868 -0.072 0.000 0.974 142 T HN -0.101 nan 8.240 nan 0.000 0.672 143 P HA -0.061 nan 4.420 nan 0.000 0.217 143 P C 1.273 178.266 177.300 -0.512 0.000 1.150 143 P CA 0.960 63.627 63.100 -0.722 0.000 0.832 143 P CB 0.226 31.540 31.700 -0.644 0.000 0.787 144 N N -0.209 118.305 118.700 -0.311 0.000 2.188 144 N HA -0.119 4.620 4.740 -0.002 0.000 0.184 144 N C 2.005 177.393 175.510 -0.204 0.000 1.018 144 N CA 0.822 53.737 53.050 -0.224 0.000 0.858 144 N CB -0.552 37.842 38.487 -0.154 0.000 0.989 144 N HN 0.199 nan 8.380 nan 0.000 0.426 145 R N 0.908 121.299 120.500 -0.183 0.000 2.073 145 R HA 0.042 4.381 4.340 -0.002 0.000 0.229 145 R C 1.996 178.220 176.300 -0.128 0.000 1.120 145 R CA 1.246 57.291 56.100 -0.091 0.000 0.967 145 R CB -0.165 30.143 30.300 0.014 0.000 0.862 145 R HN 0.110 nan 8.270 nan 0.000 0.436 146 A N 1.409 123.991 122.820 -0.395 0.000 1.933 146 A HA -0.158 4.161 4.320 -0.002 0.000 0.218 146 A C 1.966 179.404 177.584 -0.243 0.000 1.175 146 A CA 1.533 53.167 52.037 -0.672 0.000 0.628 146 A CB -0.327 17.840 19.000 -1.388 0.000 0.814 146 A HN 0.357 nan 8.150 nan 0.000 0.444 147 K N -0.597 119.680 120.400 -0.205 0.000 2.097 147 K HA -0.131 4.188 4.320 -0.002 0.000 0.206 147 K C 2.304 178.889 176.600 -0.025 0.000 1.049 147 K CA 1.429 57.692 56.287 -0.041 0.000 0.933 147 K CB -0.183 32.271 32.500 -0.077 0.000 0.717 147 K HN 0.425 nan 8.250 nan 0.000 0.442 148 R N 0.408 120.859 120.500 -0.082 0.000 2.066 148 R HA -0.083 4.255 4.340 -0.002 0.000 0.232 148 R C 2.349 178.687 176.300 0.064 0.000 1.131 148 R CA 1.195 57.230 56.100 -0.109 0.000 0.955 148 R CB -0.473 29.598 30.300 -0.382 0.000 0.851 148 R HN -0.003 nan 8.270 nan 0.000 0.432 149 V N 1.500 121.503 119.914 0.148 0.000 2.343 149 V HA -0.230 3.889 4.120 -0.002 0.000 0.247 149 V C 2.259 178.421 176.094 0.114 0.000 1.051 149 V CA 1.687 64.090 62.300 0.172 0.000 1.036 149 V CB -0.367 31.678 31.823 0.369 0.000 0.654 149 V HN 0.276 nan 8.190 nan 0.000 0.451 150 I N -0.092 120.629 120.570 0.252 0.000 2.286 150 I HA -0.222 3.947 4.170 -0.002 0.000 0.248 150 I C 2.490 178.718 176.117 0.184 0.000 1.115 150 I CA 1.710 63.207 61.300 0.329 0.000 1.392 150 I CB -0.591 37.588 38.000 0.299 0.000 1.065 150 I HN 0.306 nan 8.210 nan 0.000 0.418 151 T N 1.113 115.719 114.554 0.086 0.000 2.833 151 T HA -0.111 4.238 4.350 -0.002 0.000 0.269 151 T C 1.919 176.596 174.700 -0.038 0.000 1.054 151 T CA 1.204 63.322 62.100 0.030 0.000 1.135 151 T CB -0.181 68.692 68.868 0.008 0.000 0.869 151 T HN 0.264 nan 8.240 nan 0.000 0.466 152 I N -0.014 120.497 120.570 -0.098 0.000 2.252 152 I HA -0.121 4.048 4.170 -0.002 0.000 0.245 152 I C 1.967 177.895 176.117 -0.316 0.000 1.102 152 I CA 1.550 62.686 61.300 -0.274 0.000 1.385 152 I CB -0.397 37.361 38.000 -0.404 0.000 1.064 152 I HN 0.250 nan 8.210 nan 0.000 0.414 153 F N 0.525 120.390 119.950 -0.141 0.000 2.234 153 F HA -0.160 4.366 4.527 -0.001 0.000 0.299 153 F C 2.787 178.419 175.800 -0.279 0.000 1.087 153 F CA 0.888 58.770 58.000 -0.198 0.000 1.340 153 F CB -0.229 38.785 39.000 0.023 0.000 1.031 153 F HN -0.087 nan 8.300 nan 0.000 0.500 154 R N -0.092 120.443 120.500 0.058 0.000 2.073 154 R HA -0.115 4.224 4.340 -0.002 0.000 0.229 154 R C 2.230 178.443 176.300 -0.145 0.000 1.120 154 R CA 1.894 58.013 56.100 0.032 0.000 0.967 154 R CB -0.289 30.062 30.300 0.085 0.000 0.862 154 R HN 0.326 nan 8.270 nan 0.000 0.436 155 T N -4.808 109.636 114.554 -0.184 0.000 3.015 155 T HA 0.182 4.531 4.350 -0.002 0.000 0.250 155 T C 1.265 175.795 174.700 -0.283 0.000 1.057 155 T CA 0.549 62.535 62.100 -0.191 0.000 1.066 155 T CB 0.866 69.669 68.868 -0.108 0.000 0.959 155 T HN 0.336 nan 8.240 nan 0.000 0.488 156 G N 1.765 110.333 108.800 -0.387 0.000 2.153 156 G HA2 -0.214 3.744 3.960 -0.002 0.000 0.252 156 G HA3 -0.214 3.744 3.960 -0.002 0.000 0.252 156 G C 0.243 174.933 174.900 -0.350 0.000 0.994 156 G CA 0.869 45.721 45.100 -0.414 0.000 0.698 156 G HN 1.292 nan 8.290 nan 0.000 0.521 157 T N -4.849 109.522 114.554 -0.305 0.000 2.888 157 T HA 0.587 4.936 4.350 -0.002 0.000 0.288 157 T C 0.394 174.941 174.700 -0.255 0.000 1.063 157 T CA -0.461 61.499 62.100 -0.234 0.000 1.010 157 T CB 1.362 70.186 68.868 -0.073 0.000 1.214 157 T HN 0.268 nan 8.240 nan 0.000 0.533 158 W N 0.238 121.530 121.300 -0.013 0.000 3.330 158 W HA 0.230 4.889 4.660 -0.001 0.000 0.348 158 W C 0.991 177.559 176.519 0.081 0.000 1.205 158 W CA -0.530 56.836 57.345 0.036 0.000 1.841 158 W CB 0.150 29.616 29.460 0.009 0.000 1.084 158 W HN 0.735 nan 8.180 nan 0.000 0.665 159 D N 0.793 121.324 120.400 0.219 0.000 2.158 159 D HA -0.241 4.398 4.640 -0.002 0.000 0.197 159 D C 2.210 178.583 176.300 0.122 0.000 0.995 159 D CA 1.779 55.865 54.000 0.143 0.000 0.846 159 D CB -0.641 40.200 40.800 0.069 0.000 0.941 159 D HN 0.211 nan 8.370 nan 0.000 0.456 160 A N -0.222 122.670 122.820 0.119 0.000 2.019 160 A HA -0.184 4.135 4.320 -0.002 0.000 0.219 160 A C 1.578 179.093 177.584 -0.116 0.000 1.164 160 A CA 1.028 53.055 52.037 -0.016 0.000 0.644 160 A CB -0.725 18.233 19.000 -0.071 0.000 0.805 160 A HN 0.314 nan 8.150 nan 0.000 0.449 161 Y N -0.542 119.830 120.300 0.119 0.000 2.457 161 Y HA 0.233 4.782 4.550 -0.002 0.000 0.263 161 Y C 0.936 176.868 175.900 0.053 0.000 1.164 161 Y CA 0.100 58.259 58.100 0.098 0.000 1.274 161 Y CB 0.290 38.843 38.460 0.154 0.000 1.097 161 Y HN 0.167 nan 8.280 nan 0.000 0.523 162 K N 0.000 120.498 120.400 0.164 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.342 56.287 0.092 0.000 0.838 162 K CB 0.000 32.556 32.500 0.093 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543