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 1li2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCAAI DATA SEQUENCE NQVFQMGETG 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 0.000 175.899 176.300 -0.668 0.000 1.140 1 M CA 0.000 54.794 55.300 -0.843 0.000 0.988 1 M CB 0.000 31.667 32.600 -1.555 0.000 1.302 2 N N 2.134 120.512 118.700 -0.537 0.000 2.972 2 N HA 0.490 5.229 4.740 -0.002 0.000 0.262 2 N C -0.091 175.299 175.510 -0.200 0.000 1.478 2 N CA -0.775 52.151 53.050 -0.207 0.000 0.841 2 N CB 0.365 38.836 38.487 -0.028 0.000 1.512 2 N HN 0.606 nan 8.380 nan 0.000 0.548 3 I N -0.240 120.274 120.570 -0.094 0.000 2.194 3 I HA -0.050 4.119 4.170 -0.002 0.000 0.246 3 I C 1.202 177.145 176.117 -0.290 0.000 1.093 3 I CA 1.440 62.610 61.300 -0.217 0.000 1.355 3 I CB -0.615 37.203 38.000 -0.303 0.000 1.046 3 I HN 0.625 nan 8.210 nan 0.000 0.413 4 F N 0.769 120.641 119.950 -0.129 0.000 2.146 4 F HA -0.153 4.373 4.527 -0.001 0.000 0.298 4 F C 2.513 178.373 175.800 0.099 0.000 1.096 4 F CA 1.684 59.652 58.000 -0.053 0.000 1.275 4 F CB -0.532 38.404 39.000 -0.106 0.000 1.008 4 F HN 0.110 nan 8.300 nan 0.000 0.480 5 E N -0.142 120.140 120.200 0.138 0.000 2.106 5 E HA -0.232 4.117 4.350 -0.002 0.000 0.192 5 E C 2.184 178.747 176.600 -0.063 0.000 0.984 5 E CA 1.133 57.542 56.400 0.016 0.000 0.806 5 E CB -0.214 29.405 29.700 -0.135 0.000 0.750 5 E HN 0.429 nan 8.360 nan 0.000 0.458 6 M N 0.637 120.123 119.600 -0.190 0.000 2.099 6 M HA -0.154 4.325 4.480 -0.002 0.000 0.262 6 M C 2.044 178.303 176.300 -0.068 0.000 1.067 6 M CA 1.468 56.600 55.300 -0.280 0.000 1.124 6 M CB 0.046 32.412 32.600 -0.390 0.000 1.353 6 M HN 0.110 nan 8.290 nan 0.000 0.410 7 L N -0.096 121.102 121.223 -0.042 0.000 2.141 7 L HA -0.163 4.176 4.340 -0.002 0.000 0.209 7 L C 2.619 179.485 176.870 -0.006 0.000 1.094 7 L CA 1.041 55.864 54.840 -0.030 0.000 0.763 7 L CB -0.545 41.452 42.059 -0.105 0.000 0.908 7 L HN 0.350 nan 8.230 nan 0.000 0.437 8 R N 0.676 121.215 120.500 0.064 0.000 2.152 8 R HA -0.130 4.209 4.340 -0.002 0.000 0.232 8 R C 1.995 178.286 176.300 -0.016 0.000 1.117 8 R CA 1.411 57.475 56.100 -0.059 0.000 0.981 8 R CB -0.365 29.949 30.300 0.024 0.000 0.870 8 R HN 0.286 nan 8.270 nan 0.000 0.451 9 I N 0.346 120.944 120.570 0.046 0.000 2.233 9 I HA -0.217 3.952 4.170 -0.002 0.000 0.243 9 I C 1.327 177.501 176.117 0.094 0.000 1.093 9 I CA 1.419 62.770 61.300 0.085 0.000 1.380 9 I CB -0.201 37.908 38.000 0.181 0.000 1.067 9 I HN 0.200 nan 8.210 nan 0.000 0.413 10 D N 0.358 120.838 120.400 0.133 0.000 2.224 10 D HA -0.117 4.522 4.640 -0.002 0.000 0.205 10 D C 1.911 178.265 176.300 0.090 0.000 0.965 10 D CA 1.015 55.095 54.000 0.133 0.000 0.852 10 D CB -0.007 40.908 40.800 0.192 0.000 0.947 10 D HN 0.354 nan 8.370 nan 0.000 0.494 11 E N 0.042 120.272 120.200 0.050 0.000 2.431 11 E HA 0.227 4.576 4.350 -0.002 0.000 0.200 11 E C 1.310 177.924 176.600 0.023 0.000 0.995 11 E CA 0.280 56.724 56.400 0.073 0.000 0.915 11 E CB 0.977 30.720 29.700 0.072 0.000 0.930 11 E HN 0.166 nan 8.360 nan 0.000 0.496 12 G N 1.816 110.598 108.800 -0.029 0.000 2.804 12 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.230 12 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.230 12 G C -0.781 174.068 174.900 -0.085 0.000 1.386 12 G CA -0.053 45.009 45.100 -0.064 0.000 0.875 12 G HN 0.210 nan 8.290 nan 0.000 0.557 13 L N -0.192 120.976 121.223 -0.091 0.000 2.438 13 L HA 0.886 5.225 4.340 -0.002 0.000 0.270 13 L C -0.142 176.686 176.870 -0.069 0.000 0.972 13 L CA -0.704 54.096 54.840 -0.067 0.000 0.831 13 L CB 1.703 43.726 42.059 -0.061 0.000 1.273 13 L HN 0.816 nan 8.230 nan 0.000 0.405 14 R N 5.677 126.167 120.500 -0.017 0.000 2.574 14 R HA 0.459 4.798 4.340 -0.002 0.000 0.288 14 R C -0.217 176.148 176.300 0.109 0.000 1.004 14 R CA -0.711 55.380 56.100 -0.016 0.000 0.895 14 R CB 1.938 32.139 30.300 -0.164 0.000 1.191 14 R HN 0.756 nan 8.270 nan 0.000 0.444 15 L N 0.682 121.947 121.223 0.071 0.000 2.592 15 L HA 0.200 4.539 4.340 -0.002 0.000 0.227 15 L C 0.649 177.572 176.870 0.089 0.000 1.127 15 L CA 0.395 55.281 54.840 0.076 0.000 0.884 15 L CB -0.115 41.968 42.059 0.041 0.000 1.065 15 L HN 0.225 nan 8.230 nan 0.000 0.457 16 K N 1.326 121.798 120.400 0.120 0.000 2.259 16 K HA 0.426 4.745 4.320 -0.002 0.000 0.252 16 K C -0.347 176.367 176.600 0.191 0.000 0.936 16 K CA -0.957 55.399 56.287 0.115 0.000 0.810 16 K CB 1.679 34.232 32.500 0.089 0.000 1.143 16 K HN -0.133 nan 8.250 nan 0.000 0.427 17 I N 4.988 125.632 120.570 0.123 0.000 2.919 17 I HA -0.143 4.026 4.170 -0.002 0.000 0.303 17 I C 0.157 176.422 176.117 0.248 0.000 1.221 17 I CA 0.699 62.067 61.300 0.114 0.000 1.444 17 I CB -0.111 37.878 38.000 -0.019 0.000 1.331 17 I HN 0.562 nan 8.210 nan 0.000 0.572 18 Y N 4.380 124.778 120.300 0.162 0.000 2.644 18 Y HA 0.612 5.161 4.550 -0.002 0.000 0.338 18 Y C -1.226 174.809 175.900 0.224 0.000 1.119 18 Y CA -1.551 56.650 58.100 0.167 0.000 1.060 18 Y CB 0.964 39.485 38.460 0.100 0.000 1.294 18 Y HN 0.264 nan 8.280 nan 0.000 0.472 19 K N 2.439 123.023 120.400 0.308 0.000 2.183 19 K HA 0.213 4.532 4.320 -0.002 0.000 0.274 19 K C -0.920 175.785 176.600 0.175 0.000 1.009 19 K CA -0.782 55.565 56.287 0.100 0.000 0.888 19 K CB 1.244 33.731 32.500 -0.020 0.000 1.078 19 K HN 0.861 nan 8.250 nan 0.000 0.459 20 D N 0.545 120.977 120.400 0.053 0.000 2.440 20 D HA -0.048 4.591 4.640 -0.002 0.000 0.269 20 D C 1.053 177.376 176.300 0.038 0.000 1.249 20 D CA -0.307 53.769 54.000 0.127 0.000 1.055 20 D CB 0.062 40.922 40.800 0.100 0.000 1.104 20 D HN 0.541 nan 8.370 nan 0.000 0.561 21 T N -3.146 111.438 114.554 0.050 0.000 3.007 21 T HA -0.098 4.251 4.350 -0.002 0.000 0.270 21 T C 1.012 175.659 174.700 -0.089 0.000 1.107 21 T CA 0.758 62.855 62.100 -0.003 0.000 1.118 21 T CB -0.225 68.655 68.868 0.021 0.000 0.889 21 T HN 0.426 nan 8.240 nan 0.000 0.506 22 E N 0.956 121.045 120.200 -0.184 0.000 2.479 22 E HA 0.237 4.586 4.350 -0.002 0.000 0.193 22 E C 1.525 177.728 176.600 -0.662 0.000 1.049 22 E CA 0.458 56.616 56.400 -0.404 0.000 0.870 22 E CB 0.131 29.525 29.700 -0.510 0.000 0.944 22 E HN 0.723 nan 8.360 nan 0.000 0.492 23 G N 1.308 109.833 108.800 -0.458 0.000 2.132 23 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.234 23 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.234 23 G C -0.166 174.475 174.900 -0.433 0.000 0.989 23 G CA -0.029 44.839 45.100 -0.386 0.000 0.676 23 G HN 0.299 nan 8.290 nan 0.000 0.522 24 Y N -0.771 119.408 120.300 -0.202 0.000 2.387 24 Y HA 0.559 5.108 4.550 -0.002 0.000 0.330 24 Y C 0.978 176.717 175.900 -0.269 0.000 1.133 24 Y CA -1.507 56.426 58.100 -0.278 0.000 1.152 24 Y CB 0.995 39.365 38.460 -0.151 0.000 1.215 24 Y HN 0.165 nan 8.280 nan 0.000 0.466 25 Y N 1.939 122.303 120.300 0.106 0.000 2.632 25 Y HA 0.113 4.662 4.550 -0.002 0.000 0.329 25 Y C 0.451 176.269 175.900 -0.136 0.000 1.174 25 Y CA 0.313 58.392 58.100 -0.036 0.000 1.469 25 Y CB 0.406 38.858 38.460 -0.013 0.000 1.242 25 Y HN 0.541 nan 8.280 nan 0.000 0.540 26 T N 4.562 119.030 114.554 -0.144 0.000 2.816 26 T HA 0.680 5.029 4.350 -0.002 0.000 0.299 26 T C -1.305 173.094 174.700 -0.501 0.000 1.230 26 T CA -0.754 61.121 62.100 -0.376 0.000 1.007 26 T CB 2.219 70.672 68.868 -0.693 0.000 1.289 26 T HN 0.552 nan 8.240 nan 0.000 0.508 27 I N -0.718 119.727 120.570 -0.208 0.000 3.066 27 I HA 0.566 4.735 4.170 -0.002 0.000 0.307 27 I C 0.440 176.721 176.117 0.275 0.000 1.366 27 I CA 0.429 61.781 61.300 0.088 0.000 0.972 27 I CB 1.539 39.605 38.000 0.110 0.000 1.307 27 I HN 0.966 nan 8.210 nan 0.000 0.470 28 G N 4.255 113.240 108.800 0.309 0.000 2.531 28 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.274 28 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.274 28 G C -0.176 174.842 174.900 0.197 0.000 1.159 28 G CA 0.297 45.520 45.100 0.204 0.000 0.969 28 G HN 0.768 nan 8.290 nan 0.000 0.554 29 I N 2.805 123.438 120.570 0.105 0.000 2.325 29 I HA 0.481 4.650 4.170 -0.002 0.000 0.285 29 I C 1.380 177.620 176.117 0.206 0.000 1.128 29 I CA 0.895 62.166 61.300 -0.048 0.000 1.261 29 I CB 0.278 37.905 38.000 -0.621 0.000 1.529 29 I HN 1.821 nan 8.210 nan 0.000 0.557 30 G N 2.687 111.680 108.800 0.322 0.000 2.221 30 G HA2 -0.346 3.614 3.960 -0.002 0.000 0.265 30 G HA3 -0.346 3.614 3.960 -0.002 0.000 0.265 30 G C 0.115 175.170 174.900 0.258 0.000 1.041 30 G CA 0.003 45.327 45.100 0.373 0.000 0.807 30 G HN 0.738 nan 8.290 nan 0.000 0.502 31 H N -0.376 118.774 119.070 0.133 0.000 2.820 31 H HA 0.532 5.087 4.556 -0.002 0.000 0.278 31 H C 0.663 175.974 175.328 -0.028 0.000 1.142 31 H CA -0.921 55.154 56.048 0.046 0.000 1.346 31 H CB 0.445 30.258 29.762 0.084 0.000 1.438 31 H HN 0.358 nan 8.280 nan 0.000 0.473 32 L N 5.640 126.575 121.223 -0.479 0.000 2.513 32 L HA 0.037 4.376 4.340 -0.002 0.000 0.272 32 L C -0.165 176.503 176.870 -0.336 0.000 1.187 32 L CA 0.582 55.228 54.840 -0.322 0.000 0.895 32 L CB 0.195 42.095 42.059 -0.266 0.000 1.147 32 L HN 0.882 nan 8.230 nan 0.000 0.483 33 L N 3.015 124.169 121.223 -0.115 0.000 2.286 33 L HA 0.256 4.595 4.340 -0.002 0.000 0.203 33 L C 0.729 177.580 176.870 -0.032 0.000 1.068 33 L CA 0.670 55.498 54.840 -0.021 0.000 0.811 33 L CB 0.147 42.244 42.059 0.063 0.000 0.989 33 L HN 0.793 nan 8.230 nan 0.000 0.467 34 T N -1.935 112.606 114.554 -0.022 0.000 2.886 34 T HA 0.193 4.542 4.350 -0.002 0.000 0.330 34 T C -0.247 174.372 174.700 -0.134 0.000 1.488 34 T CA -0.625 61.443 62.100 -0.053 0.000 1.054 34 T CB 1.618 70.507 68.868 0.035 0.000 1.348 34 T HN -0.038 nan 8.240 nan 0.000 0.489 35 K N 1.004 121.247 120.400 -0.262 0.000 2.361 35 K HA 0.165 4.485 4.320 -0.002 0.000 0.196 35 K C 1.096 177.612 176.600 -0.140 0.000 1.039 35 K CA 0.026 56.018 56.287 -0.491 0.000 1.001 35 K CB 0.228 32.335 32.500 -0.655 0.000 0.795 35 K HN 0.509 nan 8.250 nan 0.000 0.495 36 S N 1.966 117.645 115.700 -0.035 0.000 2.579 36 S HA 0.074 4.543 4.470 -0.002 0.000 0.275 36 S C -1.728 172.944 174.600 0.120 0.000 1.345 36 S CA -1.227 57.001 58.200 0.047 0.000 1.031 36 S CB 0.719 63.949 63.200 0.051 0.000 0.892 36 S HN -0.017 nan 8.310 nan 0.000 0.529 37 P HA 0.131 nan 4.420 nan 0.000 0.249 37 P C -0.002 177.462 177.300 0.274 0.000 1.229 37 P CA 0.028 63.206 63.100 0.130 0.000 0.788 37 P CB -0.003 31.741 31.700 0.073 0.000 1.072 38 S N 0.716 116.559 115.700 0.238 0.000 2.439 38 S HA 0.181 4.650 4.470 -0.002 0.000 0.282 38 S C 1.099 175.779 174.600 0.134 0.000 1.170 38 S CA -0.672 57.627 58.200 0.166 0.000 1.054 38 S CB -0.065 63.183 63.200 0.079 0.000 0.956 38 S HN -0.095 nan 8.310 nan 0.000 0.490 39 L N 6.242 127.478 121.223 0.022 0.000 2.187 39 L HA -0.059 4.280 4.340 -0.002 0.000 0.213 39 L C 1.871 178.612 176.870 -0.216 0.000 1.100 39 L CA 1.805 56.451 54.840 -0.323 0.000 0.765 39 L CB -0.511 41.391 42.059 -0.263 0.000 0.904 39 L HN 0.701 nan 8.230 nan 0.000 0.437 40 N N -0.210 118.441 118.700 -0.082 0.000 2.171 40 N HA -0.101 4.638 4.740 -0.002 0.000 0.184 40 N C 1.805 177.288 175.510 -0.044 0.000 1.021 40 N CA 1.300 54.316 53.050 -0.057 0.000 0.854 40 N CB -0.138 38.331 38.487 -0.030 0.000 0.994 40 N HN 0.512 nan 8.380 nan 0.000 0.426 41 A N 1.473 124.283 122.820 -0.017 0.000 1.933 41 A HA 0.009 4.328 4.320 -0.002 0.000 0.218 41 A C 2.414 179.990 177.584 -0.013 0.000 1.175 41 A CA 1.716 53.753 52.037 0.000 0.000 0.628 41 A CB -0.630 18.390 19.000 0.032 0.000 0.814 41 A HN 0.321 nan 8.150 nan 0.000 0.444 42 A N -0.224 122.568 122.820 -0.047 0.000 1.902 42 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 42 A C 2.110 179.643 177.584 -0.085 0.000 1.181 42 A CA 1.966 53.956 52.037 -0.079 0.000 0.623 42 A CB -0.409 18.432 19.000 -0.264 0.000 0.818 42 A HN 0.516 nan 8.150 nan 0.000 0.443 43 K N -0.283 120.051 120.400 -0.111 0.000 2.148 43 K HA -0.079 4.240 4.320 -0.002 0.000 0.204 43 K C 2.437 179.015 176.600 -0.037 0.000 1.050 43 K CA 1.204 57.447 56.287 -0.074 0.000 0.942 43 K CB -0.134 32.321 32.500 -0.074 0.000 0.724 43 K HN 0.523 nan 8.250 nan 0.000 0.446 44 S N 0.978 116.659 115.700 -0.030 0.000 2.355 44 S HA -0.164 4.305 4.470 -0.002 0.000 0.222 44 S C 1.830 176.427 174.600 -0.005 0.000 1.031 44 S CA 1.131 59.322 58.200 -0.015 0.000 0.993 44 S CB -0.133 63.060 63.200 -0.011 0.000 0.859 44 S HN 0.165 nan 8.310 nan 0.000 0.453 45 E N 0.977 121.177 120.200 -0.000 0.000 2.085 45 E HA -0.120 4.229 4.350 -0.002 0.000 0.194 45 E C 2.094 178.710 176.600 0.027 0.000 0.994 45 E CA 1.146 57.556 56.400 0.017 0.000 0.801 45 E CB -0.761 28.954 29.700 0.025 0.000 0.743 45 E HN 0.534 nan 8.360 nan 0.000 0.453 46 L N 1.805 123.039 121.223 0.018 0.000 2.012 46 L HA -0.187 4.152 4.340 -0.002 0.000 0.210 46 L C 1.574 178.444 176.870 0.001 0.000 1.073 46 L CA 1.976 56.826 54.840 0.016 0.000 0.748 46 L CB -0.546 41.514 42.059 0.003 0.000 0.891 46 L HN -0.075 nan 8.230 nan 0.000 0.431 47 D N -0.317 120.081 120.400 -0.004 0.000 2.117 47 D HA -0.236 4.404 4.640 -0.002 0.000 0.197 47 D C 2.133 178.431 176.300 -0.004 0.000 0.987 47 D CA 1.573 55.569 54.000 -0.006 0.000 0.829 47 D CB -0.101 40.694 40.800 -0.008 0.000 0.961 47 D HN 0.455 nan 8.370 nan 0.000 0.460 48 K N 0.708 121.109 120.400 0.001 0.000 2.026 48 K HA -0.091 4.228 4.320 -0.002 0.000 0.208 48 K C 2.000 178.603 176.600 0.004 0.000 1.048 48 K CA 1.449 57.738 56.287 0.004 0.000 0.929 48 K CB -0.089 32.416 32.500 0.008 0.000 0.713 48 K HN 0.021 nan 8.250 nan 0.000 0.439 49 A N 1.134 123.957 122.820 0.006 0.000 1.933 49 A HA -0.093 4.226 4.320 -0.002 0.000 0.218 49 A C 2.027 179.592 177.584 -0.031 0.000 1.175 49 A CA 1.305 53.336 52.037 -0.009 0.000 0.628 49 A CB -0.374 18.610 19.000 -0.027 0.000 0.814 49 A HN 0.343 nan 8.150 nan 0.000 0.444 50 I N -1.676 118.878 120.570 -0.028 0.000 2.703 50 I HA 0.097 4.266 4.170 -0.002 0.000 0.259 50 I C 1.808 177.916 176.117 -0.014 0.000 1.151 50 I CA 1.491 62.776 61.300 -0.026 0.000 1.470 50 I CB -1.402 36.586 38.000 -0.020 0.000 1.112 50 I HN 0.544 nan 8.210 nan 0.000 0.437 51 G N 2.551 111.345 108.800 -0.010 0.000 2.131 51 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.201 51 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.201 51 G C 0.336 175.233 174.900 -0.006 0.000 1.000 51 G CA 0.274 45.370 45.100 -0.007 0.000 0.680 51 G HN 0.603 nan 8.290 nan 0.000 0.514 52 R N -1.997 118.499 120.500 -0.006 0.000 2.741 52 R HA 0.398 4.737 4.340 -0.002 0.000 0.276 52 R C -1.564 174.732 176.300 -0.006 0.000 1.028 52 R CA -0.940 55.157 56.100 -0.005 0.000 0.865 52 R CB -0.104 30.193 30.300 -0.005 0.000 1.268 52 R HN -0.011 nan 8.270 nan 0.000 0.475 53 N N 0.363 119.060 118.700 -0.005 0.000 2.402 53 N HA 0.184 4.923 4.740 -0.002 0.000 0.259 53 N C -0.041 175.465 175.510 -0.006 0.000 1.167 53 N CA -0.175 52.871 53.050 -0.006 0.000 0.949 53 N CB 0.669 39.152 38.487 -0.006 0.000 1.212 53 N HN 0.491 nan 8.380 nan 0.000 0.493 54 C N 1.152 120.447 119.300 -0.007 0.000 2.527 54 C HA 0.183 4.642 4.460 -0.002 0.000 0.280 54 C C 1.169 176.155 174.990 -0.006 0.000 1.353 54 C CA -0.235 58.780 59.018 -0.006 0.000 1.749 54 C CB -1.264 26.473 27.740 -0.005 0.000 2.088 54 C HN 0.926 nan 8.230 nan 0.000 0.508 55 N N -0.208 118.485 118.700 -0.012 0.000 2.758 55 N HA -0.133 4.606 4.740 -0.002 0.000 0.248 55 N C 0.712 176.213 175.510 -0.015 0.000 1.076 55 N CA 1.382 54.423 53.050 -0.014 0.000 0.696 55 N CB -1.298 37.184 38.487 -0.009 0.000 0.979 55 N HN 0.865 nan 8.380 nan 0.000 0.550 56 G N -2.732 106.057 108.800 -0.019 0.000 2.168 56 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.263 56 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.263 56 G C -0.024 174.881 174.900 0.008 0.000 0.977 56 G CA 0.584 45.674 45.100 -0.017 0.000 0.659 56 G HN 0.943 nan 8.290 nan 0.000 0.533 57 V N 1.597 121.517 119.914 0.010 0.000 2.789 57 V HA 0.806 4.925 4.120 -0.002 0.000 0.311 57 V C 0.453 176.558 176.094 0.018 0.000 1.073 57 V CA -0.426 61.887 62.300 0.021 0.000 0.921 57 V CB 2.020 33.853 31.823 0.017 0.000 1.009 57 V HN 0.711 nan 8.190 nan 0.000 0.426 58 I N 0.399 120.985 120.570 0.026 0.000 3.239 58 I HA 0.876 5.045 4.170 -0.002 0.000 0.314 58 I C 0.145 176.274 176.117 0.020 0.000 1.126 58 I CA -0.680 60.632 61.300 0.019 0.000 0.973 58 I CB 2.459 40.471 38.000 0.020 0.000 1.252 58 I HN 0.666 nan 8.210 nan 0.000 0.463 59 T N -1.369 113.194 114.554 0.015 0.000 2.881 59 T HA 0.305 4.654 4.350 -0.002 0.000 0.278 59 T C 0.754 175.464 174.700 0.018 0.000 0.982 59 T CA -0.480 61.628 62.100 0.013 0.000 0.989 59 T CB 1.807 70.680 68.868 0.008 0.000 1.058 59 T HN 0.886 nan 8.240 nan 0.000 0.529 60 K N 0.342 120.751 120.400 0.015 0.000 2.057 60 K HA -0.167 4.152 4.320 -0.002 0.000 0.207 60 K C 1.521 178.135 176.600 0.023 0.000 1.049 60 K CA 2.103 58.400 56.287 0.017 0.000 0.931 60 K CB -0.440 32.066 32.500 0.010 0.000 0.714 60 K HN 0.728 nan 8.250 nan 0.000 0.440 61 D N 0.267 120.677 120.400 0.016 0.000 2.117 61 D HA -0.137 4.502 4.640 -0.002 0.000 0.197 61 D C 1.663 177.976 176.300 0.022 0.000 0.987 61 D CA 1.338 55.347 54.000 0.016 0.000 0.829 61 D CB 0.120 40.924 40.800 0.006 0.000 0.961 61 D HN 0.321 nan 8.370 nan 0.000 0.460 62 E N 0.321 120.531 120.200 0.016 0.000 2.110 62 E HA -0.161 4.188 4.350 -0.002 0.000 0.193 62 E C 2.138 178.752 176.600 0.023 0.000 0.988 62 E CA 0.873 57.280 56.400 0.011 0.000 0.804 62 E CB -0.084 29.618 29.700 0.004 0.000 0.745 62 E HN 0.260 nan 8.360 nan 0.000 0.458 63 A N 1.403 124.245 122.820 0.038 0.000 1.902 63 A HA -0.236 4.083 4.320 -0.002 0.000 0.217 63 A C 1.910 179.566 177.584 0.119 0.000 1.181 63 A CA 1.479 53.553 52.037 0.062 0.000 0.623 63 A CB -0.379 18.652 19.000 0.052 0.000 0.818 63 A HN 0.153 nan 8.150 nan 0.000 0.443 64 E N -0.700 119.569 120.200 0.115 0.000 2.150 64 E HA -0.167 4.182 4.350 -0.002 0.000 0.193 64 E C 2.032 178.737 176.600 0.175 0.000 0.985 64 E CA 1.210 57.721 56.400 0.184 0.000 0.814 64 E CB -0.060 29.702 29.700 0.103 0.000 0.752 64 E HN 0.658 nan 8.360 nan 0.000 0.466 65 K N 0.967 121.426 120.400 0.098 0.000 2.025 65 K HA -0.106 4.213 4.320 -0.002 0.000 0.207 65 K C 2.029 178.686 176.600 0.095 0.000 1.049 65 K CA 0.826 57.154 56.287 0.070 0.000 0.933 65 K CB 0.007 32.523 32.500 0.028 0.000 0.714 65 K HN 0.043 nan 8.250 nan 0.000 0.438 66 L N 0.212 121.480 121.223 0.075 0.000 2.083 66 L HA -0.166 4.173 4.340 -0.002 0.000 0.209 66 L C 2.380 179.408 176.870 0.264 0.000 1.083 66 L CA 0.820 55.686 54.840 0.044 0.000 0.752 66 L CB -0.475 41.500 42.059 -0.141 0.000 0.899 66 L HN 0.227 nan 8.230 nan 0.000 0.433 67 F N 1.394 121.442 119.950 0.163 0.000 2.134 67 F HA -0.194 4.332 4.527 -0.001 0.000 0.299 67 F C 2.431 178.434 175.800 0.338 0.000 1.097 67 F CA 1.328 59.502 58.000 0.291 0.000 1.264 67 F CB -0.570 38.587 39.000 0.261 0.000 1.001 67 F HN 0.113 nan 8.300 nan 0.000 0.479 68 N N 0.574 119.439 118.700 0.275 0.000 2.069 68 N HA -0.213 4.526 4.740 -0.002 0.000 0.191 68 N C 1.857 177.462 175.510 0.158 0.000 1.031 68 N CA 1.722 54.871 53.050 0.165 0.000 0.852 68 N CB -0.557 37.965 38.487 0.059 0.000 1.018 68 N HN 0.515 nan 8.380 nan 0.000 0.423 69 Q N 0.158 120.047 119.800 0.148 0.000 2.167 69 Q HA -0.085 4.255 4.340 -0.002 0.000 0.202 69 Q C 1.004 177.089 176.000 0.143 0.000 0.970 69 Q CA 0.932 56.806 55.803 0.118 0.000 0.855 69 Q CB 0.048 28.843 28.738 0.095 0.000 0.911 69 Q HN 0.326 nan 8.270 nan 0.000 0.438 70 D N -0.151 120.386 120.400 0.230 0.000 2.178 70 D HA -0.097 4.542 4.640 -0.002 0.000 0.202 70 D C 1.894 178.344 176.300 0.250 0.000 0.974 70 D CA 0.704 54.849 54.000 0.242 0.000 0.841 70 D CB 0.036 41.056 40.800 0.366 0.000 0.953 70 D HN 0.037 nan 8.370 nan 0.000 0.478 71 V N 0.872 120.911 119.914 0.209 0.000 2.358 71 V HA -0.216 3.903 4.120 -0.002 0.000 0.246 71 V C 2.063 178.165 176.094 0.014 0.000 1.047 71 V CA 1.649 63.966 62.300 0.028 0.000 1.035 71 V CB -0.369 31.201 31.823 -0.420 0.000 0.658 71 V HN 0.056 nan 8.190 nan 0.000 0.452 72 D N 0.210 120.636 120.400 0.044 0.000 2.104 72 D HA -0.176 4.463 4.640 -0.002 0.000 0.194 72 D C 2.150 178.460 176.300 0.015 0.000 0.994 72 D CA 1.684 55.704 54.000 0.032 0.000 0.830 72 D CB -0.193 40.639 40.800 0.054 0.000 0.959 72 D HN 0.376 nan 8.370 nan 0.000 0.452 73 A N 0.310 123.148 122.820 0.030 0.000 1.933 73 A HA -0.013 4.306 4.320 -0.002 0.000 0.218 73 A C 2.310 179.886 177.584 -0.014 0.000 1.175 73 A CA 2.238 54.279 52.037 0.006 0.000 0.628 73 A CB -0.984 18.021 19.000 0.009 0.000 0.814 73 A HN 0.305 nan 8.150 nan 0.000 0.444 74 A N -0.493 122.332 122.820 0.008 0.000 1.877 74 A HA -0.023 4.296 4.320 -0.002 0.000 0.216 74 A C 2.223 179.770 177.584 -0.062 0.000 1.186 74 A CA 1.877 53.911 52.037 -0.004 0.000 0.620 74 A CB -0.991 18.061 19.000 0.087 0.000 0.822 74 A HN 0.433 nan 8.150 nan 0.000 0.443 75 V N -0.176 119.695 119.914 -0.072 0.000 2.343 75 V HA -0.247 3.872 4.120 -0.002 0.000 0.247 75 V C 2.604 178.603 176.094 -0.157 0.000 1.051 75 V CA 2.178 64.388 62.300 -0.151 0.000 1.036 75 V CB -0.844 30.914 31.823 -0.108 0.000 0.654 75 V HN 0.501 nan 8.190 nan 0.000 0.451 76 R N 0.112 120.559 120.500 -0.088 0.000 2.096 76 R HA -0.108 4.231 4.340 -0.002 0.000 0.235 76 R C 2.476 178.727 176.300 -0.083 0.000 1.127 76 R CA 1.432 57.488 56.100 -0.072 0.000 0.968 76 R CB -0.766 29.511 30.300 -0.037 0.000 0.861 76 R HN 0.603 nan 8.270 nan 0.000 0.440 77 G N 0.853 109.605 108.800 -0.080 0.000 2.422 77 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.218 77 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.218 77 G C 1.412 176.252 174.900 -0.100 0.000 1.146 77 G CA 0.558 45.612 45.100 -0.076 0.000 0.769 77 G HN 0.186 nan 8.290 nan 0.000 0.547 78 I N 0.353 120.832 120.570 -0.153 0.000 2.202 78 I HA -0.104 4.065 4.170 -0.002 0.000 0.242 78 I C 2.610 178.618 176.117 -0.182 0.000 1.091 78 I CA 0.690 61.869 61.300 -0.201 0.000 1.368 78 I CB -0.118 37.633 38.000 -0.416 0.000 1.058 78 I HN 0.116 nan 8.210 nan 0.000 0.410 79 L N 0.087 121.193 121.223 -0.194 0.000 2.191 79 L HA -0.162 4.177 4.340 -0.002 0.000 0.212 79 L C 2.385 179.218 176.870 -0.061 0.000 1.103 79 L CA 1.145 55.912 54.840 -0.121 0.000 0.769 79 L CB -0.547 41.453 42.059 -0.099 0.000 0.908 79 L HN 0.219 nan 8.230 nan 0.000 0.438 80 R N -0.681 119.783 120.500 -0.060 0.000 2.276 80 R HA 0.052 4.391 4.340 -0.002 0.000 0.196 80 R C 0.663 176.945 176.300 -0.031 0.000 0.961 80 R CA -0.101 55.977 56.100 -0.037 0.000 1.024 80 R CB -0.174 30.105 30.300 -0.034 0.000 0.940 80 R HN 0.227 nan 8.270 nan 0.000 0.480 81 N N 1.101 119.779 118.700 -0.037 0.000 2.422 81 N HA 0.087 4.826 4.740 -0.002 0.000 0.264 81 N C 0.459 175.962 175.510 -0.011 0.000 1.063 81 N CA 0.068 53.103 53.050 -0.024 0.000 0.959 81 N CB 1.683 40.152 38.487 -0.031 0.000 1.087 81 N HN 0.042 nan 8.380 nan 0.000 0.483 82 A N 4.254 127.071 122.820 -0.004 0.000 2.015 82 A HA -0.105 4.214 4.320 -0.002 0.000 0.219 82 A C 1.932 179.522 177.584 0.010 0.000 1.163 82 A CA 1.338 53.377 52.037 0.004 0.000 0.646 82 A CB -0.015 18.986 19.000 0.003 0.000 0.806 82 A HN 0.670 nan 8.150 nan 0.000 0.448 83 K N -0.572 119.833 120.400 0.008 0.000 2.243 83 K HA 0.243 4.562 4.320 -0.002 0.000 0.201 83 K C 1.644 178.258 176.600 0.023 0.000 1.051 83 K CA 0.582 56.878 56.287 0.014 0.000 0.970 83 K CB -0.141 32.367 32.500 0.013 0.000 0.755 83 K HN 0.506 nan 8.250 nan 0.000 0.465 84 L N -0.042 121.192 121.223 0.018 0.000 2.168 84 L HA 0.014 4.353 4.340 -0.002 0.000 0.203 84 L C 2.318 179.230 176.870 0.069 0.000 1.078 84 L CA 0.743 55.602 54.840 0.032 0.000 0.780 84 L CB -0.382 41.676 42.059 -0.003 0.000 0.939 84 L HN 0.071 nan 8.230 nan 0.000 0.451 85 K N 0.604 121.031 120.400 0.044 0.000 2.034 85 K HA -0.202 4.117 4.320 -0.002 0.000 0.214 85 K C -0.419 176.257 176.600 0.127 0.000 1.051 85 K CA 2.046 58.378 56.287 0.076 0.000 0.931 85 K CB -0.926 31.597 32.500 0.038 0.000 0.715 85 K HN 0.201 nan 8.250 nan 0.000 0.446 86 P HA -0.118 nan 4.420 nan 0.000 0.216 86 P C 1.525 178.876 177.300 0.086 0.000 1.150 86 P CA 1.072 64.216 63.100 0.073 0.000 0.837 86 P CB -0.044 31.681 31.700 0.043 0.000 0.786 87 V N -1.119 118.854 119.914 0.098 0.000 2.270 87 V HA -0.257 3.862 4.120 -0.002 0.000 0.245 87 V C 2.499 178.677 176.094 0.140 0.000 1.043 87 V CA 1.717 64.078 62.300 0.100 0.000 1.014 87 V CB -1.666 30.210 31.823 0.088 0.000 0.645 87 V HN -0.023 nan 8.190 nan 0.000 0.447 88 Y N 1.687 122.016 120.300 0.050 0.000 2.114 88 Y HA -0.283 4.265 4.550 -0.003 0.000 0.282 88 Y C 2.315 178.247 175.900 0.053 0.000 1.165 88 Y CA 2.179 60.314 58.100 0.058 0.000 1.148 88 Y CB -0.366 38.118 38.460 0.039 0.000 0.972 88 Y HN 0.295 nan 8.280 nan 0.000 0.504 89 D N -0.859 119.635 120.400 0.157 0.000 2.310 89 D HA -0.119 4.520 4.640 -0.002 0.000 0.212 89 D C 2.216 178.513 176.300 -0.005 0.000 0.965 89 D CA 1.332 55.365 54.000 0.055 0.000 0.879 89 D CB -0.311 40.549 40.800 0.100 0.000 0.921 89 D HN 0.511 nan 8.370 nan 0.000 0.510 90 S N -0.718 114.991 115.700 0.015 0.000 2.562 90 S HA 0.054 4.523 4.470 -0.002 0.000 0.221 90 S C 0.986 175.604 174.600 0.029 0.000 0.975 90 S CA -0.122 58.092 58.200 0.022 0.000 0.918 90 S CB -0.015 63.209 63.200 0.039 0.000 0.772 90 S HN 0.084 nan 8.310 nan 0.000 0.531 91 L N 2.808 124.018 121.223 -0.022 0.000 2.399 91 L HA 0.418 4.757 4.340 -0.002 0.000 0.265 91 L C 0.544 177.365 176.870 -0.081 0.000 1.089 91 L CA -1.041 53.800 54.840 0.002 0.000 0.802 91 L CB 0.527 42.556 42.059 -0.050 0.000 1.180 91 L HN 0.301 nan 8.230 nan 0.000 0.454 92 D N 0.885 121.247 120.400 -0.063 0.000 2.398 92 D HA 0.089 4.728 4.640 -0.002 0.000 0.247 92 D C 0.737 176.946 176.300 -0.152 0.000 1.227 92 D CA -0.176 53.767 54.000 -0.096 0.000 0.980 92 D CB 1.445 42.187 40.800 -0.098 0.000 1.106 92 D HN 0.570 nan 8.370 nan 0.000 0.493 93 A N 0.604 123.348 122.820 -0.126 0.000 1.972 93 A HA -0.076 4.243 4.320 -0.002 0.000 0.219 93 A C 2.331 179.812 177.584 -0.170 0.000 1.169 93 A CA 1.129 53.095 52.037 -0.118 0.000 0.635 93 A CB -0.742 18.232 19.000 -0.044 0.000 0.810 93 A HN 0.427 nan 8.150 nan 0.000 0.446 94 V N 0.006 119.757 119.914 -0.272 0.000 2.270 94 V HA -0.240 3.879 4.120 -0.002 0.000 0.245 94 V C 2.578 178.365 176.094 -0.512 0.000 1.043 94 V CA 2.130 64.116 62.300 -0.524 0.000 1.014 94 V CB -0.767 30.631 31.823 -0.708 0.000 0.645 94 V HN 0.532 nan 8.190 nan 0.000 0.447 95 R N -0.277 119.983 120.500 -0.401 0.000 2.159 95 R HA -0.137 4.202 4.340 -0.002 0.000 0.237 95 R C 2.460 178.629 176.300 -0.218 0.000 1.131 95 R CA 1.245 57.151 56.100 -0.323 0.000 0.982 95 R CB -0.352 29.831 30.300 -0.195 0.000 0.868 95 R HN 0.483 nan 8.270 nan 0.000 0.453 96 R N -0.211 120.161 120.500 -0.212 0.000 2.120 96 R HA -0.095 4.244 4.340 -0.002 0.000 0.234 96 R C 2.312 178.594 176.300 -0.031 0.000 1.123 96 R CA 1.268 57.262 56.100 -0.177 0.000 0.975 96 R CB -0.300 29.805 30.300 -0.326 0.000 0.866 96 R HN 0.260 nan 8.270 nan 0.000 0.446 97 C N -0.114 119.114 119.300 -0.120 0.000 2.440 97 C HA -0.021 4.438 4.460 -0.002 0.000 0.278 97 C C 2.862 177.758 174.990 -0.156 0.000 1.295 97 C CA 0.683 59.656 59.018 -0.075 0.000 1.738 97 C CB -0.813 26.929 27.740 0.003 0.000 1.987 97 C HN 0.574 nan 8.230 nan 0.000 0.492 98 A N 0.467 123.073 122.820 -0.357 0.000 1.972 98 A HA 0.082 4.401 4.320 -0.002 0.000 0.219 98 A C 2.334 179.718 177.584 -0.333 0.000 1.169 98 A CA 1.941 53.638 52.037 -0.567 0.000 0.635 98 A CB -0.702 17.462 19.000 -1.392 0.000 0.810 98 A HN 0.561 nan 8.150 nan 0.000 0.446 99 A N 0.025 122.824 122.820 -0.034 0.000 1.898 99 A HA -0.029 4.290 4.320 -0.002 0.000 0.216 99 A C 2.075 179.744 177.584 0.141 0.000 1.181 99 A CA 1.394 53.584 52.037 0.257 0.000 0.620 99 A CB -0.572 18.673 19.000 0.409 0.000 0.819 99 A HN 0.486 nan 8.150 nan 0.000 0.442 100 I N 0.095 120.732 120.570 0.111 0.000 2.226 100 I HA -0.268 3.901 4.170 -0.002 0.000 0.245 100 I C 2.501 178.658 176.117 0.068 0.000 1.100 100 I CA 1.376 62.714 61.300 0.063 0.000 1.374 100 I CB -0.458 37.560 38.000 0.030 0.000 1.057 100 I HN 0.402 nan 8.210 nan 0.000 0.413 101 N N 0.952 119.671 118.700 0.033 0.000 2.069 101 N HA -0.232 4.507 4.740 -0.002 0.000 0.191 101 N C 1.898 177.487 175.510 0.131 0.000 1.031 101 N CA 1.719 54.810 53.050 0.069 0.000 0.852 101 N CB -0.090 38.431 38.487 0.056 0.000 1.018 101 N HN 0.438 nan 8.380 nan 0.000 0.423 102 Q N -0.104 119.734 119.800 0.064 0.000 2.050 102 Q HA -0.079 4.260 4.340 -0.002 0.000 0.202 102 Q C 2.131 178.079 176.000 -0.086 0.000 0.980 102 Q CA 1.315 57.072 55.803 -0.077 0.000 0.840 102 Q CB 0.068 28.655 28.738 -0.251 0.000 0.898 102 Q HN 0.199 nan 8.270 nan 0.000 0.424 103 V N 0.288 120.186 119.914 -0.028 0.000 2.515 103 V HA -0.229 3.890 4.120 -0.002 0.000 0.250 103 V C 1.813 177.938 176.094 0.050 0.000 1.058 103 V CA 1.552 63.834 62.300 -0.030 0.000 1.064 103 V CB -0.514 31.296 31.823 -0.023 0.000 0.675 103 V HN 0.344 nan 8.190 nan 0.000 0.461 104 F N 0.362 120.297 119.950 -0.025 0.000 2.234 104 F HA -0.186 4.340 4.527 -0.002 0.000 0.299 104 F C 2.479 178.299 175.800 0.033 0.000 1.087 104 F CA 2.103 60.112 58.000 0.016 0.000 1.340 104 F CB 0.021 39.056 39.000 0.058 0.000 1.031 104 F HN 0.121 nan 8.300 nan 0.000 0.500 105 Q N -0.018 119.962 119.800 0.300 0.000 2.163 105 Q HA -0.113 4.226 4.340 -0.002 0.000 0.198 105 Q C 1.989 178.034 176.000 0.076 0.000 0.954 105 Q CA 1.518 57.458 55.803 0.227 0.000 0.851 105 Q CB 0.037 28.939 28.738 0.273 0.000 0.928 105 Q HN 0.615 nan 8.270 nan 0.000 0.459 106 M N -2.334 117.256 119.600 -0.017 0.000 2.313 106 M HA 0.362 4.841 4.480 -0.002 0.000 0.273 106 M C 0.405 176.665 176.300 -0.066 0.000 1.049 106 M CA 0.677 55.945 55.300 -0.054 0.000 1.004 106 M CB 1.318 33.839 32.600 -0.132 0.000 1.461 106 M HN 0.083 nan 8.290 nan 0.000 0.514 107 G N 2.524 111.277 108.800 -0.078 0.000 2.755 107 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.686 107 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.686 107 G C 0.014 174.867 174.900 -0.078 0.000 1.427 107 G CA 0.120 45.173 45.100 -0.079 0.000 0.873 107 G HN 0.685 nan 8.290 nan 0.000 0.580 108 E N -0.452 119.709 120.200 -0.066 0.000 2.204 108 E HA -0.175 4.174 4.350 -0.002 0.000 0.194 108 E C 2.288 178.863 176.600 -0.041 0.000 0.989 108 E CA 2.313 58.678 56.400 -0.058 0.000 0.824 108 E CB -0.364 29.303 29.700 -0.056 0.000 0.756 108 E HN 0.817 nan 8.360 nan 0.000 0.477 109 T N -1.036 113.497 114.554 -0.034 0.000 2.639 109 T HA -0.028 4.321 4.350 -0.002 0.000 0.261 109 T C 2.079 176.785 174.700 0.010 0.000 1.053 109 T CA 1.136 63.229 62.100 -0.012 0.000 1.158 109 T CB -1.310 67.549 68.868 -0.016 0.000 0.863 109 T HN 0.268 nan 8.240 nan 0.000 0.413 110 G N 1.732 110.532 108.800 -0.000 0.000 2.545 110 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.217 110 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.217 110 G C 1.727 176.646 174.900 0.032 0.000 1.218 110 G CA 1.513 46.632 45.100 0.032 0.000 0.787 110 G HN 0.471 nan 8.290 nan 0.000 0.571 111 V N 1.821 121.651 119.914 -0.141 0.000 2.380 111 V HA -0.185 3.934 4.120 -0.002 0.000 0.251 111 V C 3.315 179.400 176.094 -0.014 0.000 1.063 111 V CA 2.008 64.159 62.300 -0.248 0.000 1.055 111 V CB -1.078 30.576 31.823 -0.283 0.000 0.657 111 V HN 0.522 nan 8.190 nan 0.000 0.455 112 A N 0.524 123.358 122.820 0.022 0.000 2.076 112 A HA -0.044 4.275 4.320 -0.002 0.000 0.220 112 A C 2.149 179.790 177.584 0.095 0.000 1.160 112 A CA 1.630 53.695 52.037 0.047 0.000 0.653 112 A CB -0.745 18.262 19.000 0.013 0.000 0.801 112 A HN 0.595 nan 8.150 nan 0.000 0.455 113 G N -2.676 106.219 108.800 0.158 0.000 3.141 113 G HA2 0.286 4.245 3.960 -0.002 0.000 0.218 113 G HA3 0.286 4.245 3.960 -0.002 0.000 0.218 113 G C 0.286 175.256 174.900 0.117 0.000 1.170 113 G CA -0.153 45.023 45.100 0.126 0.000 0.769 113 G HN 0.342 nan 8.290 nan 0.000 0.546 114 F N 1.426 121.357 119.950 -0.032 0.000 2.777 114 F HA 0.208 4.733 4.527 -0.003 0.000 0.291 114 F C 2.157 177.934 175.800 -0.039 0.000 1.187 114 F CA -0.262 57.716 58.000 -0.037 0.000 1.406 114 F CB -0.104 38.857 39.000 -0.066 0.000 0.982 114 F HN -0.024 nan 8.300 nan 0.000 0.509 115 T N -0.275 114.331 114.554 0.087 0.000 2.649 115 T HA -0.279 4.070 4.350 -0.002 0.000 0.268 115 T C 2.016 176.726 174.700 0.018 0.000 1.036 115 T CA 1.960 64.084 62.100 0.041 0.000 1.157 115 T CB -0.135 68.740 68.868 0.012 0.000 0.861 115 T HN 0.308 nan 8.240 nan 0.000 0.445 116 N N 0.897 119.594 118.700 -0.005 0.000 2.120 116 N HA -0.032 4.707 4.740 -0.002 0.000 0.188 116 N C 2.160 177.666 175.510 -0.007 0.000 1.024 116 N CA 1.120 54.160 53.050 -0.017 0.000 0.852 116 N CB -0.515 37.950 38.487 -0.037 0.000 1.003 116 N HN 0.300 nan 8.380 nan 0.000 0.424 117 S N 1.056 116.770 115.700 0.023 0.000 2.406 117 S HA 0.106 4.575 4.470 -0.002 0.000 0.228 117 S C 2.134 176.728 174.600 -0.011 0.000 1.020 117 S CA 0.311 58.526 58.200 0.025 0.000 0.965 117 S CB -0.070 63.196 63.200 0.111 0.000 0.798 117 S HN 0.225 nan 8.310 nan 0.000 0.488 118 L N 0.943 122.175 121.223 0.015 0.000 2.046 118 L HA -0.076 4.263 4.340 -0.002 0.000 0.208 118 L C 2.739 179.597 176.870 -0.020 0.000 1.077 118 L CA 1.201 56.036 54.840 -0.007 0.000 0.747 118 L CB -0.382 41.690 42.059 0.021 0.000 0.896 118 L HN 0.213 nan 8.230 nan 0.000 0.432 119 R N -0.471 120.017 120.500 -0.019 0.000 2.081 119 R HA -0.144 4.195 4.340 -0.002 0.000 0.235 119 R C 2.307 178.569 176.300 -0.064 0.000 1.131 119 R CA 1.479 57.558 56.100 -0.034 0.000 0.960 119 R CB -0.265 30.014 30.300 -0.034 0.000 0.856 119 R HN 0.347 nan 8.270 nan 0.000 0.436 120 M N 0.213 119.773 119.600 -0.067 0.000 2.175 120 M HA -0.139 4.340 4.480 -0.002 0.000 0.264 120 M C 2.145 178.354 176.300 -0.152 0.000 1.063 120 M CA 1.442 56.681 55.300 -0.102 0.000 1.119 120 M CB -0.107 32.449 32.600 -0.073 0.000 1.377 120 M HN 0.136 nan 8.290 nan 0.000 0.415 121 L N -0.370 120.795 121.223 -0.096 0.000 2.093 121 L HA -0.220 4.119 4.340 -0.002 0.000 0.208 121 L C 2.615 179.419 176.870 -0.111 0.000 1.085 121 L CA 1.294 56.103 54.840 -0.051 0.000 0.755 121 L CB -0.606 41.452 42.059 -0.003 0.000 0.904 121 L HN 0.436 nan 8.230 nan 0.000 0.435 122 Q N 0.016 119.768 119.800 -0.080 0.000 2.119 122 Q HA -0.223 4.116 4.340 -0.002 0.000 0.201 122 Q C 1.903 177.819 176.000 -0.140 0.000 0.972 122 Q CA 1.294 57.057 55.803 -0.067 0.000 0.847 122 Q CB 0.132 28.849 28.738 -0.035 0.000 0.903 122 Q HN 0.544 nan 8.270 nan 0.000 0.433 123 Q N -0.013 119.673 119.800 -0.189 0.000 2.444 123 Q HA -0.005 4.334 4.340 -0.002 0.000 0.206 123 Q C -0.490 175.278 176.000 -0.386 0.000 0.948 123 Q CA 0.281 55.950 55.803 -0.222 0.000 0.946 123 Q CB 0.357 28.979 28.738 -0.193 0.000 1.027 123 Q HN 0.238 nan 8.270 nan 0.000 0.513 124 K N 0.097 120.096 120.400 -0.667 0.000 3.117 124 K HA -0.197 4.122 4.320 -0.002 0.000 0.269 124 K C -0.623 175.179 176.600 -1.329 0.000 1.098 124 K CA 0.524 55.956 56.287 -1.425 0.000 0.785 124 K CB -1.475 30.450 32.500 -0.959 0.000 1.242 124 K HN 0.237 nan 8.250 nan 0.000 0.491 125 R N 0.466 120.489 120.500 -0.795 0.000 3.570 125 R HA 0.104 4.443 4.340 -0.002 0.000 0.233 125 R C 0.746 176.914 176.300 -0.220 0.000 1.492 125 R CA -0.322 55.527 56.100 -0.418 0.000 1.504 125 R CB -0.214 29.946 30.300 -0.232 0.000 1.314 125 R HN 0.294 nan 8.270 nan 0.000 0.687 126 W N 0.694 121.998 121.300 0.006 0.000 2.317 126 W HA -0.226 4.434 4.660 -0.000 0.000 0.318 126 W C 1.253 177.786 176.519 0.024 0.000 1.227 126 W CA 0.504 57.862 57.345 0.021 0.000 1.269 126 W CB -0.053 29.426 29.460 0.032 0.000 1.155 126 W HN 0.356 nan 8.180 nan 0.000 0.484 127 D N 0.012 120.558 120.400 0.244 0.000 2.144 127 D HA -0.135 4.504 4.640 -0.002 0.000 0.200 127 D C 1.788 178.141 176.300 0.089 0.000 0.978 127 D CA 1.379 55.467 54.000 0.146 0.000 0.833 127 D CB -0.568 40.293 40.800 0.101 0.000 0.961 127 D HN 0.306 nan 8.370 nan 0.000 0.470 128 E N 0.608 120.840 120.200 0.053 0.000 2.077 128 E HA -0.112 4.237 4.350 -0.002 0.000 0.193 128 E C 2.116 178.733 176.600 0.027 0.000 0.989 128 E CA 0.988 57.399 56.400 0.018 0.000 0.800 128 E CB -0.072 29.617 29.700 -0.019 0.000 0.746 128 E HN 0.207 nan 8.360 nan 0.000 0.452 129 A N 1.624 124.472 122.820 0.047 0.000 1.908 129 A HA -0.171 4.148 4.320 -0.002 0.000 0.218 129 A C 2.412 180.045 177.584 0.080 0.000 1.181 129 A CA 1.807 53.873 52.037 0.049 0.000 0.627 129 A CB -0.737 18.300 19.000 0.062 0.000 0.818 129 A HN 0.301 nan 8.150 nan 0.000 0.445 130 A N -0.645 122.248 122.820 0.122 0.000 1.883 130 A HA -0.052 4.268 4.320 -0.002 0.000 0.217 130 A C 2.263 179.882 177.584 0.058 0.000 1.186 130 A CA 1.931 54.045 52.037 0.129 0.000 0.624 130 A CB -1.064 18.023 19.000 0.146 0.000 0.822 130 A HN 0.419 nan 8.150 nan 0.000 0.444 131 V N 1.164 121.094 119.914 0.027 0.000 2.343 131 V HA -0.270 3.849 4.120 -0.002 0.000 0.247 131 V C 2.534 178.609 176.094 -0.033 0.000 1.051 131 V CA 2.169 64.455 62.300 -0.023 0.000 1.036 131 V CB -0.930 30.884 31.823 -0.015 0.000 0.654 131 V HN 0.744 nan 8.190 nan 0.000 0.451 132 N N 0.202 118.901 118.700 -0.001 0.000 2.120 132 N HA -0.154 4.585 4.740 -0.002 0.000 0.188 132 N C 1.892 177.421 175.510 0.032 0.000 1.024 132 N CA 1.554 54.602 53.050 -0.003 0.000 0.852 132 N CB -0.118 38.370 38.487 0.003 0.000 1.003 132 N HN 0.432 nan 8.380 nan 0.000 0.424 133 L N 0.746 122.036 121.223 0.111 0.000 2.131 133 L HA -0.110 4.229 4.340 -0.002 0.000 0.210 133 L C 2.443 179.460 176.870 0.246 0.000 1.092 133 L CA 1.073 56.091 54.840 0.297 0.000 0.759 133 L CB -0.350 41.955 42.059 0.410 0.000 0.903 133 L HN 0.184 nan 8.230 nan 0.000 0.435 134 A N -0.515 122.276 122.820 -0.049 0.000 2.119 134 A HA -0.091 4.228 4.320 -0.002 0.000 0.217 134 A C 1.259 178.663 177.584 -0.299 0.000 1.153 134 A CA 0.644 52.391 52.037 -0.483 0.000 0.692 134 A CB -0.231 18.224 19.000 -0.908 0.000 0.799 134 A HN 0.263 nan 8.150 nan 0.000 0.458 135 K N 1.895 122.233 120.400 -0.104 0.000 2.502 135 K HA 0.235 4.554 4.320 -0.002 0.000 0.244 135 K C -0.625 175.976 176.600 0.001 0.000 1.249 135 K CA 0.261 56.517 56.287 -0.052 0.000 1.193 135 K CB -0.260 32.203 32.500 -0.061 0.000 1.674 135 K HN 0.497 nan 8.250 nan 0.000 0.302 136 S N -1.065 114.699 115.700 0.106 0.000 2.547 136 S HA 0.262 4.731 4.470 -0.002 0.000 0.270 136 S C 0.509 175.265 174.600 0.259 0.000 1.150 136 S CA -1.164 57.135 58.200 0.165 0.000 0.850 136 S CB 2.030 65.431 63.200 0.334 0.000 1.118 136 S HN 0.482 nan 8.310 nan 0.000 0.461 137 R N -0.104 120.532 120.500 0.226 0.000 2.105 137 R HA -0.125 4.214 4.340 -0.002 0.000 0.239 137 R C 1.821 178.311 176.300 0.316 0.000 1.135 137 R CA 2.048 58.280 56.100 0.221 0.000 0.967 137 R CB -0.452 29.957 30.300 0.181 0.000 0.861 137 R HN 0.803 nan 8.270 nan 0.000 0.442 138 W N 0.717 122.156 121.300 0.230 0.000 2.318 138 W HA -0.313 4.347 4.660 -0.000 0.000 0.313 138 W C 1.866 178.520 176.519 0.225 0.000 1.221 138 W CA 1.916 59.407 57.345 0.243 0.000 1.266 138 W CB -1.000 28.672 29.460 0.354 0.000 1.150 138 W HN 0.200 nan 8.180 nan 0.000 0.496 139 Y N 1.626 121.935 120.300 0.015 0.000 2.200 139 Y HA -0.219 4.330 4.550 -0.001 0.000 0.290 139 Y C 2.144 177.964 175.900 -0.133 0.000 1.137 139 Y CA 2.737 60.672 58.100 -0.276 0.000 1.163 139 Y CB -0.985 37.412 38.460 -0.104 0.000 0.988 139 Y HN 0.023 nan 8.280 nan 0.000 0.518 140 N N -0.578 118.188 118.700 0.109 0.000 2.309 140 N HA -0.161 4.578 4.740 -0.002 0.000 0.182 140 N C 1.612 177.086 175.510 -0.059 0.000 1.018 140 N CA 1.234 54.288 53.050 0.008 0.000 0.876 140 N CB -0.058 38.491 38.487 0.104 0.000 0.972 140 N HN 0.361 nan 8.380 nan 0.000 0.434 141 Q N -0.484 119.309 119.800 -0.013 0.000 2.212 141 Q HA 0.069 4.408 4.340 -0.002 0.000 0.199 141 Q C 0.391 176.348 176.000 -0.073 0.000 0.950 141 Q CA 1.016 56.809 55.803 -0.016 0.000 0.863 141 Q CB 0.178 28.947 28.738 0.052 0.000 0.944 141 Q HN 0.428 nan 8.270 nan 0.000 0.465 142 T N -1.850 112.621 114.554 -0.139 0.000 3.410 142 T HA 0.279 4.628 4.350 -0.002 0.000 0.328 142 T C -2.289 172.200 174.700 -0.351 0.000 1.567 142 T CA -1.513 60.483 62.100 -0.173 0.000 1.626 142 T CB 1.391 70.217 68.868 -0.069 0.000 0.939 142 T HN -0.104 nan 8.240 nan 0.000 0.656 143 P HA -0.107 nan 4.420 nan 0.000 0.216 143 P C 1.200 178.247 177.300 -0.422 0.000 1.153 143 P CA 1.117 63.825 63.100 -0.654 0.000 0.848 143 P CB 0.215 31.540 31.700 -0.625 0.000 0.787 144 N N -0.130 118.414 118.700 -0.261 0.000 2.142 144 N HA -0.132 4.607 4.740 -0.002 0.000 0.186 144 N C 2.044 177.453 175.510 -0.167 0.000 1.023 144 N CA 0.894 53.833 53.050 -0.185 0.000 0.852 144 N CB -0.712 37.697 38.487 -0.130 0.000 0.998 144 N HN 0.203 nan 8.380 nan 0.000 0.424 145 R N 0.940 121.354 120.500 -0.144 0.000 2.066 145 R HA 0.002 4.341 4.340 -0.002 0.000 0.232 145 R C 2.087 178.329 176.300 -0.096 0.000 1.131 145 R CA 1.332 57.392 56.100 -0.067 0.000 0.955 145 R CB -0.236 30.081 30.300 0.029 0.000 0.851 145 R HN 0.163 nan 8.270 nan 0.000 0.432 146 A N 1.469 124.089 122.820 -0.333 0.000 1.908 146 A HA -0.218 4.101 4.320 -0.002 0.000 0.218 146 A C 2.010 179.459 177.584 -0.225 0.000 1.181 146 A CA 1.834 53.477 52.037 -0.657 0.000 0.627 146 A CB -0.396 17.867 19.000 -1.227 0.000 0.818 146 A HN 0.371 nan 8.150 nan 0.000 0.445 147 K N -0.724 119.592 120.400 -0.141 0.000 2.063 147 K HA -0.141 4.178 4.320 -0.002 0.000 0.208 147 K C 2.302 178.903 176.600 0.002 0.000 1.048 147 K CA 1.522 57.809 56.287 0.000 0.000 0.928 147 K CB -0.203 32.285 32.500 -0.021 0.000 0.713 147 K HN 0.412 nan 8.250 nan 0.000 0.442 148 R N 0.432 120.896 120.500 -0.061 0.000 2.075 148 R HA -0.078 4.261 4.340 -0.002 0.000 0.232 148 R C 2.305 178.670 176.300 0.108 0.000 1.126 148 R CA 1.140 57.178 56.100 -0.105 0.000 0.963 148 R CB -0.308 29.745 30.300 -0.412 0.000 0.858 148 R HN 0.020 nan 8.270 nan 0.000 0.435 149 V N 1.236 121.268 119.914 0.197 0.000 2.379 149 V HA -0.194 3.925 4.120 -0.002 0.000 0.245 149 V C 2.221 178.451 176.094 0.226 0.000 1.044 149 V CA 1.520 63.966 62.300 0.243 0.000 1.036 149 V CB -0.326 31.760 31.823 0.439 0.000 0.664 149 V HN 0.262 nan 8.190 nan 0.000 0.453 150 I N 0.061 120.839 120.570 0.347 0.000 2.286 150 I HA -0.226 3.943 4.170 -0.002 0.000 0.248 150 I C 2.475 178.743 176.117 0.251 0.000 1.115 150 I CA 1.732 63.278 61.300 0.410 0.000 1.392 150 I CB -0.529 37.656 38.000 0.308 0.000 1.065 150 I HN 0.289 nan 8.210 nan 0.000 0.418 151 T N -0.160 114.479 114.554 0.141 0.000 2.915 151 T HA -0.116 4.233 4.350 -0.002 0.000 0.269 151 T C 1.868 176.581 174.700 0.022 0.000 1.071 151 T CA 1.647 63.794 62.100 0.078 0.000 1.132 151 T CB -0.174 68.719 68.868 0.043 0.000 0.878 151 T HN 0.371 nan 8.240 nan 0.000 0.479 152 T N 1.342 115.894 114.554 -0.002 0.000 2.777 152 T HA 0.040 4.389 4.350 -0.002 0.000 0.266 152 T C 1.553 176.114 174.700 -0.231 0.000 1.040 152 T CA 0.933 62.935 62.100 -0.164 0.000 1.141 152 T CB -0.458 68.299 68.868 -0.186 0.000 0.868 152 T HN 0.388 nan 8.240 nan 0.000 0.444 153 F N 0.995 120.896 119.950 -0.081 0.000 2.186 153 F HA 0.022 4.548 4.527 -0.001 0.000 0.299 153 F C 2.783 178.454 175.800 -0.216 0.000 1.090 153 F CA 0.743 58.669 58.000 -0.124 0.000 1.307 153 F CB -0.063 38.976 39.000 0.064 0.000 1.019 153 F HN -0.052 nan 8.300 nan 0.000 0.489 154 R N 0.108 120.680 120.500 0.120 0.000 2.090 154 R HA -0.124 4.215 4.340 -0.002 0.000 0.228 154 R C 1.999 178.211 176.300 -0.146 0.000 1.110 154 R CA 1.889 58.026 56.100 0.062 0.000 0.973 154 R CB -0.279 30.084 30.300 0.105 0.000 0.869 154 R HN 0.347 nan 8.270 nan 0.000 0.440 155 T N -4.826 109.616 114.554 -0.187 0.000 2.990 155 T HA 0.203 4.552 4.350 -0.002 0.000 0.249 155 T C 1.266 175.765 174.700 -0.336 0.000 1.039 155 T CA 0.470 62.439 62.100 -0.219 0.000 1.036 155 T CB 0.820 69.615 68.868 -0.122 0.000 0.994 155 T HN 0.327 nan 8.240 nan 0.000 0.489 156 G N 1.865 110.408 108.800 -0.428 0.000 2.153 156 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.252 156 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.252 156 G C 0.255 174.919 174.900 -0.393 0.000 0.994 156 G CA 0.869 45.696 45.100 -0.455 0.000 0.698 156 G HN 1.248 nan 8.290 nan 0.000 0.521 157 T N -4.855 109.495 114.554 -0.341 0.000 2.888 157 T HA 0.584 4.933 4.350 -0.002 0.000 0.288 157 T C 0.282 174.803 174.700 -0.297 0.000 1.063 157 T CA -0.505 61.426 62.100 -0.283 0.000 1.010 157 T CB 1.340 70.151 68.868 -0.095 0.000 1.214 157 T HN 0.286 nan 8.240 nan 0.000 0.533 158 W N 0.422 121.719 121.300 -0.005 0.000 3.325 158 W HA 0.251 4.911 4.660 -0.001 0.000 0.370 158 W C 0.781 177.355 176.519 0.091 0.000 1.169 158 W CA -0.575 56.797 57.345 0.046 0.000 1.874 158 W CB 0.201 29.671 29.460 0.016 0.000 1.076 158 W HN 0.727 nan 8.180 nan 0.000 0.684 159 D N 0.502 121.030 120.400 0.213 0.000 2.221 159 D HA -0.186 4.453 4.640 -0.002 0.000 0.204 159 D C 2.118 178.499 176.300 0.135 0.000 0.982 159 D CA 1.343 55.434 54.000 0.153 0.000 0.857 159 D CB -0.353 40.490 40.800 0.073 0.000 0.934 159 D HN 0.247 nan 8.370 nan 0.000 0.475 160 A N -0.381 122.528 122.820 0.148 0.000 2.119 160 A HA -0.085 4.234 4.320 -0.002 0.000 0.216 160 A C 1.220 178.718 177.584 -0.143 0.000 1.152 160 A CA 0.469 52.492 52.037 -0.022 0.000 0.708 160 A CB -0.427 18.519 19.000 -0.090 0.000 0.805 160 A HN 0.219 nan 8.150 nan 0.000 0.460 161 Y N 0.101 120.477 120.300 0.127 0.000 2.458 161 Y HA 0.170 4.719 4.550 -0.002 0.000 0.256 161 Y C 0.830 176.763 175.900 0.056 0.000 1.159 161 Y CA 0.264 58.425 58.100 0.100 0.000 1.261 161 Y CB -0.033 38.518 38.460 0.150 0.000 1.119 161 Y HN 0.501 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.496 120.400 0.160 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.343 56.287 0.094 0.000 0.838 162 K CB 0.000 32.526 32.500 0.043 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543