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 3a1f_1_A DATA FIRST_RESID 1 DATA SEQUENCE IAVDGPFGTA SEDVFSYEVV MLVGAGIGVT PFASILKSVW YKYCNNATNL DATA SEQUENCE KLKKIYFYWL CRDTHAFEWF ADLLQLLESQ MQERNNAGFL SYNIYLTGWX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXQKTLYGRP NWDNEFKTIA SQHPNTRIGV DATA SEQUENCE FLCGPEALAE TLSKQSISNS ESGPRGVHFI FNKENF 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.150 176.117 0.056 0.000 1.063 1 I CA 0.000 61.336 61.300 0.059 0.000 1.566 1 I CB 0.000 38.036 38.000 0.061 0.000 1.214 2 A N 4.290 127.149 122.820 0.066 0.000 2.325 2 A HA 0.607 4.930 4.320 0.005 0.000 0.333 2 A C 0.710 178.335 177.584 0.068 0.000 1.155 2 A CA -0.297 51.774 52.037 0.057 0.000 0.814 2 A CB 1.815 20.843 19.000 0.046 0.000 1.206 2 A HN 0.697 nan 8.150 nan 0.000 0.482 3 V N 1.185 121.139 119.914 0.067 0.000 2.469 3 V HA -0.158 3.966 4.120 0.005 0.000 0.251 3 V C 1.489 177.645 176.094 0.104 0.000 1.064 3 V CA 2.906 65.246 62.300 0.067 0.000 1.066 3 V CB -0.547 31.297 31.823 0.035 0.000 0.667 3 V HN 0.980 nan 8.190 nan 0.000 0.461 4 D N -0.952 119.519 120.400 0.118 0.000 2.340 4 D HA 0.198 4.842 4.640 0.005 0.000 0.217 4 D C 0.784 177.113 176.300 0.049 0.000 1.081 4 D CA 0.579 54.642 54.000 0.105 0.000 0.842 4 D CB -0.038 40.801 40.800 0.064 0.000 0.934 4 D HN 0.465 nan 8.370 nan 0.000 0.511 5 G N 0.893 109.721 108.800 0.046 0.000 2.531 5 G HA2 0.377 4.340 3.960 0.005 0.000 0.313 5 G HA3 0.377 4.340 3.960 0.005 0.000 0.313 5 G C -1.761 173.122 174.900 -0.028 0.000 1.238 5 G CA -1.416 43.694 45.100 0.017 0.000 0.994 5 G HN -0.199 nan 8.290 nan 0.000 0.493 6 P HA -0.112 nan 4.420 nan 0.000 0.217 6 P C 0.699 177.702 177.300 -0.494 0.000 1.151 6 P CA 1.394 64.278 63.100 -0.360 0.000 0.849 6 P CB 0.020 31.388 31.700 -0.553 0.000 0.787 7 F N -2.100 117.837 119.950 -0.022 0.000 2.654 7 F HA 0.347 4.878 4.527 0.006 0.000 0.303 7 F C 1.647 177.450 175.800 0.005 0.000 1.099 7 F CA -0.612 57.380 58.000 -0.013 0.000 1.270 7 F CB -0.142 38.844 39.000 -0.022 0.000 1.024 7 F HN -0.209 nan 8.300 nan 0.000 0.548 8 G N -0.077 108.798 108.800 0.124 0.000 2.539 8 G HA2 0.216 4.179 3.960 0.005 0.000 0.258 8 G HA3 0.216 4.179 3.960 0.005 0.000 0.258 8 G C 0.894 175.846 174.900 0.087 0.000 1.202 8 G CA -0.198 44.961 45.100 0.099 0.000 0.851 8 G HN 0.099 nan 8.290 nan 0.000 0.556 9 T N 1.607 116.204 114.554 0.072 0.000 2.720 9 T HA -0.162 4.191 4.350 0.005 0.000 0.268 9 T C 2.801 177.556 174.700 0.091 0.000 1.037 9 T CA 1.934 64.078 62.100 0.073 0.000 1.144 9 T CB -0.259 68.635 68.868 0.043 0.000 0.864 9 T HN 0.645 nan 8.240 nan 0.000 0.444 10 A N 0.787 123.647 122.820 0.067 0.000 1.902 10 A HA -0.088 4.235 4.320 0.005 0.000 0.217 10 A C 2.578 180.217 177.584 0.091 0.000 1.181 10 A CA 2.084 54.179 52.037 0.097 0.000 0.623 10 A CB -1.047 18.020 19.000 0.113 0.000 0.818 10 A HN 0.445 nan 8.150 nan 0.000 0.443 11 S N -0.707 115.043 115.700 0.083 0.000 2.368 11 S HA -0.180 4.293 4.470 0.005 0.000 0.225 11 S C 1.910 176.584 174.600 0.124 0.000 1.030 11 S CA 1.674 59.920 58.200 0.077 0.000 0.999 11 S CB -0.318 62.903 63.200 0.035 0.000 0.844 11 S HN 0.658 nan 8.310 nan 0.000 0.459 12 E N 0.430 120.703 120.200 0.121 0.000 2.077 12 E HA -0.135 4.218 4.350 0.005 0.000 0.193 12 E C 1.760 178.491 176.600 0.219 0.000 0.989 12 E CA 1.391 57.884 56.400 0.155 0.000 0.800 12 E CB -0.114 29.661 29.700 0.125 0.000 0.746 12 E HN 0.467 nan 8.360 nan 0.000 0.452 13 D N 0.108 120.651 120.400 0.240 0.000 2.097 13 D HA -0.132 4.511 4.640 0.005 0.000 0.195 13 D C 2.054 178.654 176.300 0.501 0.000 0.989 13 D CA 0.771 55.000 54.000 0.382 0.000 0.827 13 D CB -0.278 40.835 40.800 0.521 0.000 0.966 13 D HN 0.007 nan 8.370 nan 0.000 0.456 14 V N 0.465 120.500 119.914 0.201 0.000 2.332 14 V HA -0.236 3.888 4.120 0.005 0.000 0.248 14 V C 2.073 178.333 176.094 0.276 0.000 1.055 14 V CA 1.200 63.507 62.300 0.010 0.000 1.038 14 V CB -0.494 31.186 31.823 -0.239 0.000 0.651 14 V HN 0.106 nan 8.190 nan 0.000 0.450 15 F N 1.105 121.144 119.950 0.149 0.000 2.699 15 F HA -0.058 4.473 4.527 0.007 0.000 0.298 15 F C 2.393 178.275 175.800 0.137 0.000 1.154 15 F CA 0.977 59.071 58.000 0.156 0.000 1.457 15 F CB -0.098 38.973 39.000 0.118 0.000 1.106 15 F HN 0.263 nan 8.300 nan 0.000 0.585 16 S N -1.774 114.042 115.700 0.194 0.000 2.558 16 S HA 0.039 4.512 4.470 0.005 0.000 0.217 16 S C 0.076 174.550 174.600 -0.210 0.000 0.975 16 S CA -0.141 58.045 58.200 -0.023 0.000 0.912 16 S CB -0.661 62.468 63.200 -0.118 0.000 0.776 16 S HN 0.212 nan 8.310 nan 0.000 0.526 17 Y N 1.351 121.706 120.300 0.092 0.000 2.457 17 Y HA 0.482 5.036 4.550 0.007 0.000 0.333 17 Y C 1.440 177.343 175.900 0.005 0.000 1.119 17 Y CA -1.088 57.056 58.100 0.073 0.000 1.143 17 Y CB 1.192 39.736 38.460 0.140 0.000 1.230 17 Y HN 0.053 nan 8.280 nan 0.000 0.469 18 E N 0.670 120.971 120.200 0.168 0.000 2.107 18 E HA 0.021 4.375 4.350 0.005 0.000 0.191 18 E C -0.671 175.975 176.600 0.077 0.000 0.982 18 E CA 0.804 57.255 56.400 0.085 0.000 0.809 18 E CB 0.403 30.150 29.700 0.079 0.000 0.756 18 E HN 0.378 nan 8.360 nan 0.000 0.459 19 V N 1.261 121.228 119.914 0.088 0.000 2.841 19 V HA 0.382 4.506 4.120 0.005 0.000 0.310 19 V C -0.409 175.734 176.094 0.082 0.000 1.090 19 V CA -0.830 61.481 62.300 0.019 0.000 0.930 19 V CB 1.811 33.541 31.823 -0.156 0.000 1.014 19 V HN 0.131 nan 8.190 nan 0.000 0.425 20 V N 1.419 121.396 119.914 0.105 0.000 3.078 20 V HA 0.747 4.871 4.120 0.005 0.000 0.311 20 V C -0.875 175.347 176.094 0.213 0.000 1.138 20 V CA -0.903 61.487 62.300 0.150 0.000 1.007 20 V CB 2.415 34.344 31.823 0.177 0.000 1.045 20 V HN 0.801 nan 8.190 nan 0.000 0.432 21 M N 3.747 123.466 119.600 0.199 0.000 2.085 21 M HA 0.594 5.078 4.480 0.005 0.000 0.309 21 M C -1.371 175.006 176.300 0.129 0.000 0.947 21 M CA -0.252 55.166 55.300 0.195 0.000 0.918 21 M CB 1.776 34.403 32.600 0.045 0.000 1.504 21 M HN 0.566 nan 8.290 nan 0.000 0.420 22 L N 4.280 125.525 121.223 0.036 0.000 2.296 22 L HA 0.709 5.052 4.340 0.005 0.000 0.286 22 L C -0.776 175.680 176.870 -0.690 0.000 1.023 22 L CA -1.024 53.655 54.840 -0.268 0.000 0.812 22 L CB 1.607 43.520 42.059 -0.242 0.000 1.223 22 L HN 0.354 nan 8.230 nan 0.000 0.421 23 V N 1.923 121.462 119.914 -0.625 0.000 2.444 23 V HA 0.698 4.821 4.120 0.005 0.000 0.294 23 V C 0.311 176.123 176.094 -0.470 0.000 1.022 23 V CA -0.452 61.547 62.300 -0.502 0.000 0.850 23 V CB 1.693 33.396 31.823 -0.200 0.000 0.992 23 V HN 0.884 nan 8.190 nan 0.000 0.426 24 G N 3.144 111.654 108.800 -0.483 0.000 2.626 24 G HA2 0.733 4.696 3.960 0.005 0.000 0.304 24 G HA3 0.733 4.696 3.960 0.005 0.000 0.304 24 G C -0.679 174.233 174.900 0.021 0.000 1.385 24 G CA -0.299 44.736 45.100 -0.109 0.000 0.957 24 G HN 1.056 nan 8.290 nan 0.000 0.504 25 A N 1.876 124.731 122.820 0.057 0.000 2.342 25 A HA 0.947 5.271 4.320 0.005 0.000 0.323 25 A C 1.027 178.630 177.584 0.032 0.000 1.125 25 A CA 0.522 52.618 52.037 0.098 0.000 0.785 25 A CB 0.966 20.028 19.000 0.103 0.000 1.221 25 A HN 2.518 nan 8.150 nan 0.000 0.463 26 G N 1.234 110.067 108.800 0.055 0.000 2.611 26 G HA2 -0.319 3.644 3.960 0.005 0.000 0.301 26 G HA3 -0.319 3.644 3.960 0.005 0.000 0.301 26 G C 1.120 175.838 174.900 -0.304 0.000 1.233 26 G CA 1.317 46.422 45.100 0.008 0.000 0.993 26 G HN 2.009 nan 8.290 nan 0.000 0.553 27 I N -0.201 120.291 120.570 -0.130 0.000 3.001 27 I HA 0.269 4.442 4.170 0.005 0.000 0.268 27 I C 2.301 178.274 176.117 -0.239 0.000 1.267 27 I CA 1.708 62.891 61.300 -0.194 0.000 1.472 27 I CB -0.748 37.344 38.000 0.152 0.000 1.089 27 I HN 0.605 nan 8.210 nan 0.000 0.468 28 G N 1.101 109.798 108.800 -0.173 0.000 2.625 28 G HA2 -0.119 3.844 3.960 0.005 0.000 0.214 28 G HA3 -0.119 3.844 3.960 0.005 0.000 0.214 28 G C 1.510 176.295 174.900 -0.191 0.000 1.132 28 G CA 0.686 45.700 45.100 -0.142 0.000 0.782 28 G HN 0.356 nan 8.290 nan 0.000 0.538 29 V N 0.456 120.123 119.914 -0.411 0.000 2.719 29 V HA -0.085 4.038 4.120 0.005 0.000 0.252 29 V C 2.929 178.641 176.094 -0.638 0.000 1.065 29 V CA 2.352 64.250 62.300 -0.670 0.000 1.086 29 V CB -0.424 30.529 31.823 -1.450 0.000 0.700 29 V HN 0.397 nan 8.190 nan 0.000 0.467 30 T N 1.282 115.586 114.554 -0.416 0.000 2.665 30 T HA -0.139 4.214 4.350 0.005 0.000 0.268 30 T C -0.107 174.536 174.700 -0.096 0.000 1.035 30 T CA 2.279 64.336 62.100 -0.070 0.000 1.151 30 T CB -1.302 67.603 68.868 0.061 0.000 0.862 30 T HN 0.488 nan 8.240 nan 0.000 0.438 31 P HA 0.011 nan 4.420 nan 0.000 0.218 31 P C 1.007 178.066 177.300 -0.403 0.000 1.149 31 P CA 0.885 63.718 63.100 -0.444 0.000 0.817 31 P CB -0.254 30.859 31.700 -0.979 0.000 0.785 32 F N -0.309 119.508 119.950 -0.221 0.000 2.365 32 F HA -0.101 4.430 4.527 0.007 0.000 0.300 32 F C 2.351 178.164 175.800 0.021 0.000 1.090 32 F CA 0.767 58.726 58.000 -0.069 0.000 1.408 32 F CB -0.910 38.128 39.000 0.063 0.000 1.060 32 F HN -0.091 nan 8.300 nan 0.000 0.534 33 A N -0.732 122.223 122.820 0.226 0.000 1.877 33 A HA -0.235 4.088 4.320 0.005 0.000 0.216 33 A C 2.362 180.045 177.584 0.166 0.000 1.186 33 A CA 2.097 54.326 52.037 0.319 0.000 0.620 33 A CB -1.203 18.125 19.000 0.547 0.000 0.822 33 A HN 0.313 nan 8.150 nan 0.000 0.443 34 S N -0.656 115.108 115.700 0.105 0.000 2.383 34 S HA -0.070 4.403 4.470 0.005 0.000 0.227 34 S C 1.910 176.546 174.600 0.059 0.000 1.026 34 S CA 1.216 59.452 58.200 0.060 0.000 0.981 34 S CB -0.540 62.676 63.200 0.026 0.000 0.818 34 S HN 0.464 nan 8.310 nan 0.000 0.472 35 I N 1.134 121.741 120.570 0.061 0.000 2.179 35 I HA -0.170 4.003 4.170 0.005 0.000 0.242 35 I C 2.207 178.398 176.117 0.124 0.000 1.088 35 I CA 1.106 62.459 61.300 0.087 0.000 1.357 35 I CB -0.361 37.695 38.000 0.094 0.000 1.051 35 I HN 0.306 nan 8.210 nan 0.000 0.409 36 L N 1.002 122.296 121.223 0.117 0.000 2.046 36 L HA -0.246 4.097 4.340 0.005 0.000 0.208 36 L C 3.149 180.097 176.870 0.129 0.000 1.077 36 L CA 1.812 56.692 54.840 0.068 0.000 0.747 36 L CB -0.943 41.069 42.059 -0.079 0.000 0.896 36 L HN 0.241 nan 8.230 nan 0.000 0.432 37 K N 0.383 120.856 120.400 0.121 0.000 2.026 37 K HA -0.200 4.123 4.320 0.005 0.000 0.208 37 K C 2.280 179.009 176.600 0.216 0.000 1.048 37 K CA 1.869 58.261 56.287 0.175 0.000 0.929 37 K CB -1.427 31.141 32.500 0.114 0.000 0.713 37 K HN 0.560 nan 8.250 nan 0.000 0.439 38 S N 0.382 116.161 115.700 0.132 0.000 2.382 38 S HA -0.125 4.348 4.470 0.005 0.000 0.228 38 S C 2.182 176.886 174.600 0.172 0.000 1.027 38 S CA 1.382 59.634 58.200 0.087 0.000 0.991 38 S CB -0.488 62.702 63.200 -0.017 0.000 0.823 38 S HN 0.270 nan 8.310 nan 0.000 0.469 39 V N 0.774 120.839 119.914 0.252 0.000 2.427 39 V HA -0.115 4.008 4.120 0.005 0.000 0.248 39 V C 2.153 178.577 176.094 0.551 0.000 1.051 39 V CA 1.788 64.340 62.300 0.419 0.000 1.048 39 V CB -0.960 31.121 31.823 0.431 0.000 0.666 39 V HN 0.731 nan 8.190 nan 0.000 0.456 40 W N -0.508 120.951 121.300 0.264 0.000 2.388 40 W HA -0.269 4.395 4.660 0.006 0.000 0.294 40 W C 2.538 179.186 176.519 0.215 0.000 1.212 40 W CA 1.593 59.093 57.345 0.259 0.000 1.271 40 W CB -0.232 29.321 29.460 0.156 0.000 1.126 40 W HN 0.407 nan 8.180 nan 0.000 0.535 41 Y N 1.907 122.207 120.300 0.001 0.000 2.145 41 Y HA -0.239 4.314 4.550 0.005 0.000 0.286 41 Y C 2.510 178.299 175.900 -0.186 0.000 1.145 41 Y CA 2.736 60.730 58.100 -0.176 0.000 1.148 41 Y CB -0.621 37.774 38.460 -0.108 0.000 0.981 41 Y HN -0.206 nan 8.280 nan 0.000 0.507 42 K N -1.011 119.394 120.400 0.008 0.000 2.032 42 K HA -0.270 4.053 4.320 0.005 0.000 0.209 42 K C 1.999 178.527 176.600 -0.120 0.000 1.048 42 K CA 1.900 58.092 56.287 -0.159 0.000 0.927 42 K CB -0.716 31.519 32.500 -0.441 0.000 0.712 42 K HN 0.374 nan 8.250 nan 0.000 0.441 43 Y N 1.061 121.323 120.300 -0.063 0.000 2.207 43 Y HA -0.325 4.228 4.550 0.006 0.000 0.287 43 Y C 2.206 177.905 175.900 -0.336 0.000 1.156 43 Y CA 1.268 59.318 58.100 -0.083 0.000 1.182 43 Y CB -0.160 38.277 38.460 -0.039 0.000 0.979 43 Y HN 0.098 nan 8.280 nan 0.000 0.521 44 C N -0.231 118.798 119.300 -0.451 0.000 2.495 44 C HA 0.039 4.502 4.460 0.005 0.000 0.275 44 C C 1.625 176.321 174.990 -0.489 0.000 1.392 44 C CA 1.146 59.826 59.018 -0.564 0.000 1.766 44 C CB -1.174 26.101 27.740 -0.776 0.000 1.933 44 C HN 0.625 nan 8.230 nan 0.000 0.519 45 N N -0.319 118.059 118.700 -0.536 0.000 2.211 45 N HA 0.055 4.798 4.740 0.005 0.000 0.216 45 N C -0.325 175.019 175.510 -0.277 0.000 1.240 45 N CA 0.029 52.811 53.050 -0.446 0.000 0.895 45 N CB -0.072 38.015 38.487 -0.666 0.000 1.102 45 N HN 0.199 nan 8.380 nan 0.000 0.498 46 N N 1.137 119.689 118.700 -0.247 0.000 2.968 46 N HA 0.279 5.022 4.740 0.005 0.000 0.271 46 N C 0.649 176.093 175.510 -0.109 0.000 1.174 46 N CA -0.136 52.822 53.050 -0.154 0.000 1.096 46 N CB 0.643 39.018 38.487 -0.188 0.000 1.403 46 N HN 0.214 nan 8.380 nan 0.000 0.522 47 A N 0.915 123.675 122.820 -0.101 0.000 1.908 47 A HA -0.192 4.131 4.320 0.005 0.000 0.218 47 A C 2.212 179.772 177.584 -0.040 0.000 1.181 47 A CA 1.963 53.952 52.037 -0.081 0.000 0.627 47 A CB -0.738 18.218 19.000 -0.073 0.000 0.818 47 A HN 0.488 nan 8.150 nan 0.000 0.445 48 T N -0.947 113.593 114.554 -0.023 0.000 2.977 48 T HA -0.103 4.250 4.350 0.005 0.000 0.271 48 T C 0.523 175.243 174.700 0.034 0.000 1.105 48 T CA 1.293 63.395 62.100 0.003 0.000 1.116 48 T CB -0.504 68.368 68.868 0.007 0.000 0.878 48 T HN 0.433 nan 8.240 nan 0.000 0.509 49 N N 0.653 119.389 118.700 0.060 0.000 2.480 49 N HA 0.277 5.020 4.740 0.005 0.000 0.289 49 N C -0.626 175.040 175.510 0.260 0.000 1.073 49 N CA -0.375 52.775 53.050 0.166 0.000 0.885 49 N CB 1.478 40.093 38.487 0.214 0.000 1.421 49 N HN 0.256 nan 8.380 nan 0.000 0.503 50 L N 2.449 123.770 121.223 0.163 0.000 3.168 50 L HA 0.274 4.617 4.340 0.005 0.000 0.277 50 L C 2.047 178.932 176.870 0.026 0.000 1.245 50 L CA -0.245 54.646 54.840 0.085 0.000 1.035 50 L CB 0.068 42.115 42.059 -0.019 0.000 1.399 50 L HN 0.428 nan 8.230 nan 0.000 0.580 51 K N 1.091 121.499 120.400 0.014 0.000 1.985 51 K HA -0.020 4.303 4.320 0.005 0.000 0.210 51 K C 1.032 177.542 176.600 -0.151 0.000 1.047 51 K CA 1.134 57.380 56.287 -0.068 0.000 0.932 51 K CB -0.535 31.941 32.500 -0.041 0.000 0.716 51 K HN 0.289 nan 8.250 nan 0.000 0.439 52 L N 1.697 122.645 121.223 -0.459 0.000 2.477 52 L HA 0.017 4.361 4.340 0.005 0.000 0.272 52 L C 0.482 177.406 176.870 0.089 0.000 1.157 52 L CA 0.128 54.806 54.840 -0.270 0.000 0.889 52 L CB 0.805 42.517 42.059 -0.578 0.000 1.158 52 L HN 0.401 nan 8.230 nan 0.000 0.473 53 K N 3.090 123.601 120.400 0.184 0.000 2.435 53 K HA 0.180 4.503 4.320 0.005 0.000 0.199 53 K C -0.232 176.588 176.600 0.367 0.000 1.153 53 K CA 0.082 56.535 56.287 0.276 0.000 0.974 53 K CB 0.834 33.433 32.500 0.165 0.000 0.997 53 K HN 0.274 nan 8.250 nan 0.000 0.547 54 K N 0.901 121.416 120.400 0.191 0.000 2.525 54 K HA 0.451 4.775 4.320 0.005 0.000 0.254 54 K C -1.658 174.802 176.600 -0.233 0.000 0.934 54 K CA -0.255 56.010 56.287 -0.035 0.000 0.802 54 K CB 1.307 33.751 32.500 -0.095 0.000 1.295 54 K HN -0.113 nan 8.250 nan 0.000 0.433 55 I N 4.612 124.904 120.570 -0.464 0.000 2.436 55 I HA 0.354 4.527 4.170 0.005 0.000 0.289 55 I C -1.025 174.861 176.117 -0.386 0.000 1.010 55 I CA -0.964 60.116 61.300 -0.367 0.000 1.098 55 I CB 1.461 39.190 38.000 -0.452 0.000 1.266 55 I HN 0.581 nan 8.210 nan 0.000 0.434 56 Y N 5.936 126.220 120.300 -0.028 0.000 2.402 56 Y HA 0.381 4.937 4.550 0.010 0.000 0.332 56 Y C -0.430 175.474 175.900 0.007 0.000 0.960 56 Y CA -0.523 57.566 58.100 -0.018 0.000 1.228 56 Y CB 1.284 39.788 38.460 0.074 0.000 1.120 56 Y HN 0.392 nan 8.280 nan 0.000 0.491 57 F N 3.999 123.905 119.950 -0.074 0.000 2.421 57 F HA 0.540 5.071 4.527 0.007 0.000 0.337 57 F C -1.409 174.309 175.800 -0.136 0.000 1.105 57 F CA -1.177 56.789 58.000 -0.056 0.000 1.049 57 F CB 0.632 39.596 39.000 -0.059 0.000 1.139 57 F HN 0.310 nan 8.300 nan 0.000 0.479 58 Y N 5.037 125.012 120.300 -0.542 0.000 2.331 58 Y HA 0.279 4.831 4.550 0.004 0.000 0.334 58 Y C -1.223 174.557 175.900 -0.200 0.000 0.960 58 Y CA -0.853 57.182 58.100 -0.109 0.000 1.130 58 Y CB 1.158 39.669 38.460 0.084 0.000 1.164 58 Y HN 0.585 nan 8.280 nan 0.000 0.458 59 W N 6.951 128.351 121.300 0.166 0.000 2.362 59 W HA 0.596 5.259 4.660 0.005 0.000 0.316 59 W C -1.966 174.664 176.519 0.186 0.000 1.024 59 W CA -2.081 55.377 57.345 0.188 0.000 1.270 59 W CB 0.759 30.453 29.460 0.390 0.000 1.273 59 W HN 0.429 nan 8.180 nan 0.000 0.424 60 L N 8.028 129.481 121.223 0.385 0.000 2.255 60 L HA 0.350 4.694 4.340 0.005 0.000 0.289 60 L C 0.093 176.988 176.870 0.042 0.000 1.046 60 L CA -0.450 54.485 54.840 0.159 0.000 0.816 60 L CB 0.714 42.869 42.059 0.160 0.000 1.197 60 L HN 0.379 nan 8.230 nan 0.000 0.427 61 C N 4.335 123.501 119.300 -0.223 0.000 2.563 61 C HA 0.517 4.980 4.460 0.005 0.000 0.314 61 C C 1.286 176.195 174.990 -0.136 0.000 1.199 61 C CA -0.549 58.318 59.018 -0.252 0.000 1.564 61 C CB 1.838 29.082 27.740 -0.826 0.000 2.173 61 C HN 0.978 nan 8.230 nan 0.000 0.485 62 R N 1.268 121.760 120.500 -0.013 0.000 2.119 62 R HA 0.206 4.549 4.340 0.005 0.000 0.202 62 R C -0.209 176.075 176.300 -0.027 0.000 1.114 62 R CA -0.008 56.081 56.100 -0.018 0.000 1.089 62 R CB -0.105 30.223 30.300 0.046 0.000 1.000 62 R HN 0.684 nan 8.270 nan 0.000 0.487 63 D N 1.586 122.025 120.400 0.064 0.000 2.359 63 D HA 0.020 4.663 4.640 0.005 0.000 0.230 63 D C 0.769 177.121 176.300 0.088 0.000 1.118 63 D CA 0.055 54.094 54.000 0.065 0.000 0.844 63 D CB 1.832 42.686 40.800 0.090 0.000 1.059 63 D HN 0.161 nan 8.370 nan 0.000 0.493 64 T N 1.156 115.722 114.554 0.020 0.000 2.985 64 T HA -0.169 4.184 4.350 0.005 0.000 0.266 64 T C 1.632 176.404 174.700 0.120 0.000 1.076 64 T CA 1.075 63.185 62.100 0.017 0.000 1.135 64 T CB -0.155 68.677 68.868 -0.059 0.000 0.890 64 T HN 0.454 nan 8.240 nan 0.000 0.480 65 H N 1.226 120.313 119.070 0.027 0.000 2.415 65 H HA 0.501 5.060 4.556 0.005 0.000 0.297 65 H C 2.425 177.766 175.328 0.021 0.000 1.048 65 H CA 1.047 57.115 56.048 0.033 0.000 1.365 65 H CB -0.604 29.165 29.762 0.012 0.000 1.421 65 H HN 0.395 nan 8.280 nan 0.000 0.533 66 A N 0.015 122.789 122.820 -0.076 0.000 1.958 66 A HA -0.168 4.155 4.320 0.005 0.000 0.221 66 A C 1.037 178.307 177.584 -0.524 0.000 1.178 66 A CA 1.687 53.519 52.037 -0.342 0.000 0.642 66 A CB -0.767 17.972 19.000 -0.435 0.000 0.816 66 A HN 0.452 nan 8.150 nan 0.000 0.453 67 F N -1.276 118.721 119.950 0.077 0.000 2.881 67 F HA 0.265 4.795 4.527 0.006 0.000 0.343 67 F C 1.399 177.083 175.800 -0.194 0.000 1.233 67 F CA -0.417 57.518 58.000 -0.108 0.000 1.262 67 F CB 0.581 39.529 39.000 -0.087 0.000 0.980 67 F HN 0.085 nan 8.300 nan 0.000 0.506 68 E N 1.804 122.025 120.200 0.035 0.000 2.130 68 E HA -0.215 4.138 4.350 0.005 0.000 0.196 68 E C 2.002 178.633 176.600 0.052 0.000 0.998 68 E CA 1.777 58.211 56.400 0.057 0.000 0.806 68 E CB -0.181 29.502 29.700 -0.029 0.000 0.738 68 E HN 0.687 nan 8.360 nan 0.000 0.459 69 W N -0.422 120.926 121.300 0.080 0.000 2.374 69 W HA -0.172 4.492 4.660 0.007 0.000 0.288 69 W C 1.803 178.342 176.519 0.034 0.000 1.218 69 W CA 0.355 57.727 57.345 0.044 0.000 1.245 69 W CB -1.501 27.982 29.460 0.038 0.000 1.126 69 W HN -0.014 nan 8.180 nan 0.000 0.545 70 F N 2.738 122.060 119.950 -1.047 0.000 2.186 70 F HA 0.075 4.605 4.527 0.004 0.000 0.299 70 F C 2.629 178.057 175.800 -0.620 0.000 1.090 70 F CA 2.288 59.608 58.000 -1.133 0.000 1.307 70 F CB -0.748 37.239 39.000 -1.689 0.000 1.019 70 F HN -0.089 nan 8.300 nan 0.000 0.489 71 A N -0.083 122.563 122.820 -0.291 0.000 1.930 71 A HA -0.169 4.154 4.320 0.005 0.000 0.217 71 A C 1.958 179.393 177.584 -0.248 0.000 1.175 71 A CA 1.902 53.863 52.037 -0.127 0.000 0.627 71 A CB -0.887 18.212 19.000 0.165 0.000 0.815 71 A HN 0.393 nan 8.150 nan 0.000 0.443 72 D N -0.403 119.902 120.400 -0.158 0.000 2.144 72 D HA -0.115 4.528 4.640 0.005 0.000 0.200 72 D C 1.804 177.988 176.300 -0.194 0.000 0.978 72 D CA 1.092 55.025 54.000 -0.113 0.000 0.833 72 D CB -0.360 40.434 40.800 -0.009 0.000 0.961 72 D HN 0.366 nan 8.370 nan 0.000 0.470 73 L N 0.674 121.723 121.223 -0.291 0.000 2.046 73 L HA -0.082 4.261 4.340 0.005 0.000 0.208 73 L C 2.124 178.694 176.870 -0.501 0.000 1.077 73 L CA 1.332 55.968 54.840 -0.340 0.000 0.747 73 L CB -0.624 41.217 42.059 -0.364 0.000 0.896 73 L HN -0.007 nan 8.230 nan 0.000 0.432 74 L N -0.909 119.858 121.223 -0.759 0.000 2.017 74 L HA -0.263 4.080 4.340 0.005 0.000 0.208 74 L C 2.681 179.260 176.870 -0.484 0.000 1.073 74 L CA 1.628 55.979 54.840 -0.815 0.000 0.745 74 L CB -0.556 40.797 42.059 -1.177 0.000 0.894 74 L HN 0.411 nan 8.230 nan 0.000 0.432 75 Q N -0.563 119.038 119.800 -0.331 0.000 2.084 75 Q HA -0.247 4.096 4.340 0.005 0.000 0.202 75 Q C 2.205 178.111 176.000 -0.156 0.000 0.978 75 Q CA 1.345 57.051 55.803 -0.161 0.000 0.844 75 Q CB -0.321 28.358 28.738 -0.099 0.000 0.898 75 Q HN 0.334 nan 8.270 nan 0.000 0.426 76 L N 0.948 122.067 121.223 -0.174 0.000 1.989 76 L HA -0.192 4.152 4.340 0.005 0.000 0.211 76 L C 1.996 178.753 176.870 -0.189 0.000 1.071 76 L CA 1.702 56.462 54.840 -0.135 0.000 0.749 76 L CB -0.598 41.399 42.059 -0.103 0.000 0.890 76 L HN 0.190 nan 8.230 nan 0.000 0.431 77 L N -0.536 120.518 121.223 -0.282 0.000 2.012 77 L HA -0.252 4.091 4.340 0.005 0.000 0.210 77 L C 2.650 179.251 176.870 -0.448 0.000 1.073 77 L CA 1.881 56.459 54.840 -0.436 0.000 0.748 77 L CB -0.710 41.075 42.059 -0.457 0.000 0.891 77 L HN 0.459 nan 8.230 nan 0.000 0.431 78 E N -0.404 119.621 120.200 -0.291 0.000 2.085 78 E HA -0.273 4.081 4.350 0.005 0.000 0.194 78 E C 2.339 178.837 176.600 -0.170 0.000 0.994 78 E CA 1.580 57.868 56.400 -0.187 0.000 0.801 78 E CB 0.013 29.693 29.700 -0.034 0.000 0.743 78 E HN 0.342 nan 8.360 nan 0.000 0.453 79 S N -0.252 115.365 115.700 -0.139 0.000 2.348 79 S HA -0.185 4.288 4.470 0.005 0.000 0.221 79 S C 2.007 176.559 174.600 -0.079 0.000 1.033 79 S CA 1.237 59.386 58.200 -0.086 0.000 1.010 79 S CB -0.159 63.007 63.200 -0.057 0.000 0.891 79 S HN 0.273 nan 8.310 nan 0.000 0.442 80 Q N 0.463 120.197 119.800 -0.110 0.000 2.096 80 Q HA -0.090 4.254 4.340 0.005 0.000 0.204 80 Q C 2.282 178.263 176.000 -0.031 0.000 0.982 80 Q CA 1.518 57.318 55.803 -0.005 0.000 0.850 80 Q CB -0.530 28.251 28.738 0.071 0.000 0.901 80 Q HN 0.628 nan 8.270 nan 0.000 0.422 81 M N 0.194 119.586 119.600 -0.345 0.000 2.132 81 M HA -0.217 4.266 4.480 0.005 0.000 0.263 81 M C 2.669 178.943 176.300 -0.044 0.000 1.065 81 M CA 2.210 57.330 55.300 -0.299 0.000 1.122 81 M CB -0.570 31.767 32.600 -0.438 0.000 1.365 81 M HN 0.307 nan 8.290 nan 0.000 0.411 82 Q N 0.779 120.545 119.800 -0.057 0.000 2.124 82 Q HA -0.200 4.143 4.340 0.005 0.000 0.202 82 Q C 1.605 177.621 176.000 0.025 0.000 0.977 82 Q CA 2.003 57.798 55.803 -0.013 0.000 0.850 82 Q CB -1.038 27.683 28.738 -0.027 0.000 0.901 82 Q HN 0.699 nan 8.270 nan 0.000 0.429 83 E N -0.274 119.950 120.200 0.040 0.000 2.007 83 E HA -0.077 4.276 4.350 0.005 0.000 0.194 83 E C 2.162 178.820 176.600 0.097 0.000 0.999 83 E CA 1.380 57.820 56.400 0.067 0.000 0.811 83 E CB -0.095 29.654 29.700 0.082 0.000 0.762 83 E HN 0.601 nan 8.360 nan 0.000 0.450 84 R N 0.569 121.168 120.500 0.165 0.000 3.298 84 R HA 0.159 4.502 4.340 0.005 0.000 0.249 84 R C 0.564 176.968 176.300 0.173 0.000 1.563 84 R CA 1.125 57.334 56.100 0.181 0.000 1.378 84 R CB -1.863 28.597 30.300 0.266 0.000 1.250 84 R HN 0.523 nan 8.270 nan 0.000 0.580 85 N N -0.076 118.695 118.700 0.119 0.000 2.780 85 N HA -0.198 4.545 4.740 0.005 0.000 0.247 85 N C 0.211 175.789 175.510 0.113 0.000 1.076 85 N CA 1.187 54.292 53.050 0.090 0.000 0.688 85 N CB -2.234 36.294 38.487 0.069 0.000 0.957 85 N HN 0.751 nan 8.380 nan 0.000 0.551 86 N N -1.704 117.069 118.700 0.120 0.000 2.228 86 N HA 0.515 5.259 4.740 0.005 0.000 0.237 86 N C 0.093 175.652 175.510 0.082 0.000 1.382 86 N CA 0.856 53.990 53.050 0.140 0.000 0.787 86 N CB 0.632 39.278 38.487 0.264 0.000 1.320 86 N HN 1.250 nan 8.380 nan 0.000 0.507 87 A N -0.291 122.552 122.820 0.038 0.000 2.511 87 A HA 0.528 4.851 4.320 0.005 0.000 0.242 87 A C 1.531 179.123 177.584 0.013 0.000 1.069 87 A CA 1.005 53.040 52.037 -0.004 0.000 0.763 87 A CB -0.279 18.711 19.000 -0.016 0.000 1.001 87 A HN 0.782 nan 8.150 nan 0.000 0.498 88 G N 0.948 109.741 108.800 -0.012 0.000 2.231 88 G HA2 -0.285 3.678 3.960 0.005 0.000 0.206 88 G HA3 -0.285 3.678 3.960 0.005 0.000 0.206 88 G C 0.881 175.794 174.900 0.022 0.000 0.996 88 G CA 0.590 45.684 45.100 -0.010 0.000 0.645 88 G HN 1.108 nan 8.290 nan 0.000 0.498 89 F N 0.493 120.354 119.950 -0.149 0.000 2.146 89 F HA 0.445 4.975 4.527 0.006 0.000 0.298 89 F C 1.035 176.696 175.800 -0.232 0.000 1.096 89 F CA 1.057 58.936 58.000 -0.201 0.000 1.275 89 F CB 0.170 38.993 39.000 -0.296 0.000 1.008 89 F HN 0.207 nan 8.300 nan 0.000 0.480 90 L N 0.963 122.004 121.223 -0.303 0.000 2.333 90 L HA 0.441 4.784 4.340 0.005 0.000 0.280 90 L C -1.033 175.697 176.870 -0.235 0.000 1.004 90 L CA -0.160 54.452 54.840 -0.380 0.000 0.820 90 L CB 1.822 43.659 42.059 -0.369 0.000 1.247 90 L HN -0.177 nan 8.230 nan 0.000 0.416 91 S N 4.466 120.016 115.700 -0.251 0.000 2.519 91 S HA 0.703 5.176 4.470 0.005 0.000 0.309 91 S C -1.427 173.123 174.600 -0.083 0.000 1.100 91 S CA -0.353 57.717 58.200 -0.216 0.000 1.059 91 S CB 1.046 64.111 63.200 -0.224 0.000 1.008 91 S HN 0.569 nan 8.310 nan 0.000 0.478 92 Y N 0.574 120.803 120.300 -0.118 0.000 2.477 92 Y HA 0.743 5.297 4.550 0.006 0.000 0.347 92 Y C -0.877 174.965 175.900 -0.096 0.000 0.981 92 Y CA -1.142 56.925 58.100 -0.055 0.000 1.033 92 Y CB 1.227 39.699 38.460 0.019 0.000 1.245 92 Y HN 0.371 nan 8.280 nan 0.000 0.455 93 N N 3.863 122.597 118.700 0.057 0.000 2.354 93 N HA 0.489 5.232 4.740 0.005 0.000 0.287 93 N C -1.403 174.148 175.510 0.068 0.000 1.016 93 N CA -0.500 52.502 53.050 -0.080 0.000 0.871 93 N CB 2.659 41.054 38.487 -0.153 0.000 1.299 93 N HN 0.737 nan 8.380 nan 0.000 0.482 94 I N 2.285 122.793 120.570 -0.103 0.000 2.354 94 I HA 0.315 4.488 4.170 0.005 0.000 0.292 94 I C -0.891 174.966 176.117 -0.432 0.000 0.989 94 I CA -0.729 60.510 61.300 -0.103 0.000 1.188 94 I CB 0.786 38.709 38.000 -0.127 0.000 1.342 94 I HN 0.303 nan 8.210 nan 0.000 0.457 95 Y N 6.172 126.366 120.300 -0.178 0.000 2.328 95 Y HA 0.443 4.995 4.550 0.003 0.000 0.333 95 Y C -0.190 175.546 175.900 -0.273 0.000 0.958 95 Y CA -0.664 57.322 58.100 -0.190 0.000 1.167 95 Y CB 1.416 39.816 38.460 -0.098 0.000 1.151 95 Y HN 0.342 nan 8.280 nan 0.000 0.470 96 L N 4.063 125.150 121.223 -0.226 0.000 2.312 96 L HA 0.204 4.547 4.340 0.005 0.000 0.287 96 L C 1.078 177.899 176.870 -0.082 0.000 1.091 96 L CA -0.224 54.458 54.840 -0.264 0.000 0.846 96 L CB 0.668 42.452 42.059 -0.459 0.000 1.219 96 L HN 0.789 nan 8.230 nan 0.000 0.439 97 T N -2.369 112.160 114.554 -0.041 0.000 3.129 97 T HA -0.006 4.348 4.350 0.005 0.000 0.251 97 T C 1.770 176.489 174.700 0.033 0.000 1.117 97 T CA 0.393 62.512 62.100 0.033 0.000 1.034 97 T CB 0.276 69.170 68.868 0.044 0.000 0.968 97 T HN 0.650 nan 8.240 nan 0.000 0.526 98 G N 0.444 109.209 108.800 -0.057 0.000 2.485 98 G HA2 -0.019 3.944 3.960 0.005 0.000 0.221 98 G HA3 -0.019 3.944 3.960 0.005 0.000 0.221 98 G C 0.319 175.258 174.900 0.065 0.000 1.115 98 G CA 0.169 45.220 45.100 -0.082 0.000 0.751 98 G HN 0.465 nan 8.290 nan 0.000 0.567 124 K N 0.443 120.698 120.400 -0.242 0.000 2.219 124 K HA 0.583 4.906 4.320 0.005 0.000 0.258 124 K C 0.137 176.609 176.600 -0.214 0.000 1.008 124 K CA 0.175 56.352 56.287 -0.182 0.000 0.928 124 K CB 0.342 32.755 32.500 -0.145 0.000 0.983 124 K HN 0.102 nan 8.250 nan 0.000 0.484 125 T N 2.233 116.666 114.554 -0.203 0.000 2.767 125 T HA 0.557 4.910 4.350 0.005 0.000 0.284 125 T C -0.197 174.290 174.700 -0.356 0.000 0.973 125 T CA -0.292 61.631 62.100 -0.295 0.000 0.996 125 T CB -0.008 68.695 68.868 -0.275 0.000 0.927 125 T HN 0.435 nan 8.240 nan 0.000 0.456 126 L N 2.652 123.590 121.223 -0.475 0.000 2.330 126 L HA 0.590 4.933 4.340 0.005 0.000 0.271 126 L C -0.958 175.707 176.870 -0.341 0.000 1.013 126 L CA -1.309 53.325 54.840 -0.344 0.000 0.816 126 L CB 1.368 43.215 42.059 -0.353 0.000 1.287 126 L HN 0.588 nan 8.230 nan 0.000 0.435 127 Y N 0.446 120.733 120.300 -0.023 0.000 2.330 127 Y HA 0.655 5.207 4.550 0.003 0.000 0.336 127 Y C 0.856 176.826 175.900 0.116 0.000 1.036 127 Y CA 0.296 58.424 58.100 0.047 0.000 1.125 127 Y CB 1.649 40.193 38.460 0.140 0.000 1.194 127 Y HN 0.795 nan 8.280 nan 0.000 0.469 128 G N 2.585 111.539 108.800 0.256 0.000 2.466 128 G HA2 -0.083 3.880 3.960 0.005 0.000 0.316 128 G HA3 -0.083 3.880 3.960 0.005 0.000 0.316 128 G C -1.238 173.776 174.900 0.190 0.000 1.270 128 G CA -1.243 43.984 45.100 0.212 0.000 0.982 128 G HN 0.584 nan 8.290 nan 0.000 0.506 129 R N 0.721 121.262 120.500 0.070 0.000 2.787 129 R HA 0.671 5.014 4.340 0.005 0.000 0.271 129 R C -1.977 174.110 176.300 -0.354 0.000 0.993 129 R CA -1.353 54.661 56.100 -0.143 0.000 0.993 129 R CB 1.783 32.023 30.300 -0.100 0.000 1.155 129 R HN 0.569 nan 8.270 nan 0.000 0.486 130 P HA 0.021 nan 4.420 nan 0.000 0.276 130 P C -1.116 175.774 177.300 -0.684 0.000 1.252 130 P CA -0.439 62.097 63.100 -0.941 0.000 0.802 130 P CB 0.632 31.320 31.700 -1.688 0.000 1.035 131 N N 0.763 119.216 118.700 -0.411 0.000 2.558 131 N HA 0.049 4.793 4.740 0.005 0.000 0.233 131 N C 0.740 176.132 175.510 -0.196 0.000 1.038 131 N CA -0.355 52.564 53.050 -0.218 0.000 0.934 131 N CB -0.162 38.274 38.487 -0.085 0.000 1.175 131 N HN 0.404 nan 8.380 nan 0.000 0.512 132 W N 2.041 123.301 121.300 -0.066 0.000 2.325 132 W HA -0.182 4.480 4.660 0.003 0.000 0.299 132 W C 1.871 178.432 176.519 0.070 0.000 1.215 132 W CA 0.525 57.865 57.345 -0.008 0.000 1.244 132 W CB 0.008 29.450 29.460 -0.029 0.000 1.140 132 W HN 0.530 nan 8.180 nan 0.000 0.523 133 D N -0.139 120.371 120.400 0.183 0.000 2.123 133 D HA -0.201 4.443 4.640 0.005 0.000 0.196 133 D C 1.559 177.922 176.300 0.104 0.000 0.992 133 D CA 1.790 55.838 54.000 0.081 0.000 0.833 133 D CB -0.397 40.414 40.800 0.018 0.000 0.954 133 D HN 0.202 nan 8.370 nan 0.000 0.455 134 N N -0.465 118.278 118.700 0.072 0.000 2.142 134 N HA -0.128 4.616 4.740 0.005 0.000 0.186 134 N C 1.571 177.125 175.510 0.073 0.000 1.023 134 N CA 0.698 53.780 53.050 0.054 0.000 0.852 134 N CB 0.070 38.569 38.487 0.019 0.000 0.998 134 N HN 0.195 nan 8.380 nan 0.000 0.424 135 E N 0.908 121.157 120.200 0.081 0.000 2.051 135 E HA -0.142 4.211 4.350 0.005 0.000 0.192 135 E C 1.802 178.415 176.600 0.022 0.000 0.991 135 E CA 0.995 57.428 56.400 0.055 0.000 0.799 135 E CB -0.469 29.223 29.700 -0.014 0.000 0.748 135 E HN 0.368 nan 8.360 nan 0.000 0.449 136 F N 1.769 121.681 119.950 -0.063 0.000 2.171 136 F HA -0.145 4.382 4.527 -0.000 0.000 0.300 136 F C 2.382 178.162 175.800 -0.034 0.000 1.090 136 F CA 1.227 59.097 58.000 -0.217 0.000 1.293 136 F CB -0.218 38.481 39.000 -0.502 0.000 1.013 136 F HN -0.043 nan 8.300 nan 0.000 0.486 137 K N -0.537 119.963 120.400 0.167 0.000 2.026 137 K HA -0.135 4.188 4.320 0.005 0.000 0.208 137 K C 2.041 178.713 176.600 0.120 0.000 1.048 137 K CA 1.929 58.299 56.287 0.138 0.000 0.929 137 K CB -0.774 31.780 32.500 0.090 0.000 0.713 137 K HN 0.191 nan 8.250 nan 0.000 0.439 138 T N 2.049 116.653 114.554 0.082 0.000 2.652 138 T HA -0.126 4.228 4.350 0.005 0.000 0.267 138 T C 1.994 176.727 174.700 0.056 0.000 1.039 138 T CA 1.301 63.435 62.100 0.056 0.000 1.153 138 T CB -0.245 68.647 68.868 0.039 0.000 0.863 138 T HN 0.135 nan 8.240 nan 0.000 0.428 139 I N 1.276 121.859 120.570 0.022 0.000 2.208 139 I HA -0.213 3.960 4.170 0.005 0.000 0.245 139 I C 2.915 179.161 176.117 0.215 0.000 1.097 139 I CA 1.136 62.438 61.300 0.003 0.000 1.363 139 I CB -0.534 37.360 38.000 -0.177 0.000 1.051 139 I HN 0.205 nan 8.210 nan 0.000 0.413 140 A N 0.958 123.970 122.820 0.320 0.000 1.865 140 A HA -0.265 4.059 4.320 0.005 0.000 0.217 140 A C 2.496 180.166 177.584 0.143 0.000 1.191 140 A CA 2.474 54.688 52.037 0.295 0.000 0.623 140 A CB -1.022 18.227 19.000 0.414 0.000 0.826 140 A HN 0.538 nan 8.150 nan 0.000 0.444 141 S N -0.596 115.169 115.700 0.108 0.000 2.442 141 S HA -0.207 4.266 4.470 0.005 0.000 0.236 141 S C 1.690 176.286 174.600 -0.007 0.000 1.007 141 S CA 1.454 59.683 58.200 0.048 0.000 0.965 141 S CB -0.439 62.787 63.200 0.042 0.000 0.773 141 S HN 0.704 nan 8.310 nan 0.000 0.504 142 Q N 0.057 119.834 119.800 -0.038 0.000 2.424 142 Q HA 0.141 4.485 4.340 0.005 0.000 0.204 142 Q C -0.083 175.582 176.000 -0.558 0.000 0.933 142 Q CA 0.548 56.203 55.803 -0.247 0.000 0.929 142 Q CB 0.210 28.809 28.738 -0.232 0.000 1.037 142 Q HN 0.723 nan 8.270 nan 0.000 0.511 143 H N 0.365 119.465 119.070 0.050 0.000 2.439 143 H HA 0.240 4.799 4.556 0.005 0.000 0.228 143 H C -2.501 172.824 175.328 -0.006 0.000 1.423 143 H CA -1.819 54.249 56.048 0.034 0.000 1.386 143 H CB 0.678 30.466 29.762 0.043 0.000 1.641 143 H HN 0.132 nan 8.280 nan 0.000 0.508 144 P HA -0.060 nan 4.420 nan 0.000 0.270 144 P C 0.475 177.791 177.300 0.027 0.000 1.223 144 P CA 0.111 63.225 63.100 0.023 0.000 0.785 144 P CB 1.200 32.907 31.700 0.012 0.000 0.923 145 N N -0.527 118.171 118.700 -0.003 0.000 2.705 145 N HA -0.151 4.592 4.740 0.005 0.000 0.255 145 N C -1.142 174.394 175.510 0.044 0.000 1.008 145 N CA 0.344 53.403 53.050 0.015 0.000 0.742 145 N CB -0.627 37.880 38.487 0.033 0.000 0.906 145 N HN 0.446 nan 8.380 nan 0.000 0.541 146 T N 0.867 115.433 114.554 0.021 0.000 2.912 146 T HA 0.298 4.651 4.350 0.005 0.000 0.299 146 T C -0.251 174.468 174.700 0.033 0.000 1.052 146 T CA -0.635 61.493 62.100 0.047 0.000 0.996 146 T CB 1.880 70.786 68.868 0.063 0.000 1.070 146 T HN 0.281 nan 8.240 nan 0.000 0.465 147 R N 3.002 123.567 120.500 0.109 0.000 2.204 147 R HA 0.513 4.857 4.340 0.005 0.000 0.341 147 R C -0.755 175.640 176.300 0.159 0.000 1.035 147 R CA -0.377 55.827 56.100 0.173 0.000 0.887 147 R CB -0.010 30.424 30.300 0.223 0.000 1.114 147 R HN 0.567 nan 8.270 nan 0.000 0.473 148 I N 3.829 124.378 120.570 -0.035 0.000 2.321 148 I HA 0.283 4.456 4.170 0.005 0.000 0.291 148 I C 0.830 176.785 176.117 -0.270 0.000 0.998 148 I CA -0.613 60.607 61.300 -0.133 0.000 1.227 148 I CB 1.878 39.684 38.000 -0.325 0.000 1.368 148 I HN 0.684 nan 8.210 nan 0.000 0.466 149 G N 6.013 114.444 108.800 -0.614 0.000 2.353 149 G HA2 0.487 4.451 3.960 0.005 0.000 0.284 149 G HA3 0.487 4.451 3.960 0.005 0.000 0.284 149 G C -0.525 174.132 174.900 -0.404 0.000 1.172 149 G CA -0.221 44.196 45.100 -1.140 0.000 0.854 149 G HN 0.365 nan 8.290 nan 0.000 0.485 150 V N 2.723 122.298 119.914 -0.565 0.000 2.417 150 V HA 0.602 4.725 4.120 0.005 0.000 0.291 150 V C -0.752 174.823 176.094 -0.865 0.000 1.024 150 V CA -0.532 61.526 62.300 -0.403 0.000 0.861 150 V CB 0.918 32.607 31.823 -0.224 0.000 0.985 150 V HN 0.567 nan 8.190 nan 0.000 0.436 151 F N 4.922 124.653 119.950 -0.365 0.000 2.577 151 F HA 0.858 5.388 4.527 0.005 0.000 0.318 151 F C -0.407 175.309 175.800 -0.140 0.000 1.065 151 F CA -0.953 56.890 58.000 -0.262 0.000 0.929 151 F CB 2.042 41.126 39.000 0.140 0.000 1.237 151 F HN 0.366 nan 8.300 nan 0.000 0.468 152 L N 2.058 123.409 121.223 0.214 0.000 2.466 152 L HA 0.766 5.109 4.340 0.005 0.000 0.258 152 L C -1.825 175.342 176.870 0.494 0.000 0.973 152 L CA -0.526 54.496 54.840 0.303 0.000 0.826 152 L CB 2.104 44.267 42.059 0.173 0.000 1.372 152 L HN 0.816 nan 8.230 nan 0.000 0.409 153 C N 3.800 123.341 119.300 0.401 0.000 2.789 153 C HA 0.982 5.445 4.460 0.005 0.000 0.324 153 C C -0.027 175.060 174.990 0.161 0.000 1.042 153 C CA 0.608 59.773 59.018 0.246 0.000 1.396 153 C CB -0.588 27.056 27.740 -0.160 0.000 1.870 153 C HN 1.291 nan 8.230 nan 0.000 0.470 154 G N 5.112 114.002 108.800 0.151 0.000 2.340 154 G HA2 0.524 4.487 3.960 0.005 0.000 0.299 154 G HA3 0.524 4.487 3.960 0.005 0.000 0.299 154 G C -3.243 171.715 174.900 0.096 0.000 1.291 154 G CA -0.603 44.559 45.100 0.103 0.000 0.841 154 G HN 0.441 nan 8.290 nan 0.000 0.500 155 P HA 0.342 nan 4.420 nan 0.000 0.264 155 P C 1.130 178.457 177.300 0.046 0.000 1.173 155 P CA 0.992 64.127 63.100 0.058 0.000 0.761 155 P CB 0.476 32.208 31.700 0.053 0.000 0.794 156 E N 2.153 122.372 120.200 0.033 0.000 2.209 156 E HA -0.211 4.142 4.350 0.005 0.000 0.196 156 E C 1.997 178.586 176.600 -0.019 0.000 0.993 156 E CA 1.823 58.228 56.400 0.009 0.000 0.819 156 E CB -1.031 28.670 29.700 0.002 0.000 0.745 156 E HN 0.579 nan 8.360 nan 0.000 0.477 157 A N 0.257 123.070 122.820 -0.011 0.000 1.855 157 A HA 0.125 4.448 4.320 0.005 0.000 0.215 157 A C 2.411 179.967 177.584 -0.047 0.000 1.191 157 A CA 1.602 53.623 52.037 -0.027 0.000 0.613 157 A CB -0.466 18.531 19.000 -0.006 0.000 0.829 157 A HN 0.614 nan 8.150 nan 0.000 0.442 158 L N -0.017 121.191 121.223 -0.026 0.000 2.129 158 L HA -0.144 4.200 4.340 0.005 0.000 0.212 158 L C 2.594 179.404 176.870 -0.100 0.000 1.087 158 L CA 2.051 56.854 54.840 -0.061 0.000 0.757 158 L CB -0.800 41.252 42.059 -0.011 0.000 0.896 158 L HN 0.378 nan 8.230 nan 0.000 0.434 159 A N -0.631 122.159 122.820 -0.051 0.000 1.902 159 A HA -0.162 4.161 4.320 0.005 0.000 0.217 159 A C 2.361 179.797 177.584 -0.246 0.000 1.181 159 A CA 2.102 54.086 52.037 -0.088 0.000 0.623 159 A CB -1.072 17.877 19.000 -0.084 0.000 0.818 159 A HN 0.529 nan 8.150 nan 0.000 0.443 160 E N -0.689 119.395 120.200 -0.192 0.000 2.038 160 E HA -0.194 4.159 4.350 0.005 0.000 0.195 160 E C 2.060 178.528 176.600 -0.220 0.000 1.000 160 E CA 2.116 58.395 56.400 -0.203 0.000 0.803 160 E CB -1.790 27.828 29.700 -0.137 0.000 0.750 160 E HN 0.610 nan 8.360 nan 0.000 0.448 161 T N 1.024 115.456 114.554 -0.203 0.000 2.635 161 T HA -0.122 4.231 4.350 0.005 0.000 0.267 161 T C 2.166 176.654 174.700 -0.352 0.000 1.040 161 T CA 1.535 63.487 62.100 -0.247 0.000 1.156 161 T CB -0.400 68.329 68.868 -0.232 0.000 0.863 161 T HN 0.357 nan 8.240 nan 0.000 0.430 162 L N 0.801 121.813 121.223 -0.351 0.000 2.042 162 L HA -0.135 4.208 4.340 0.005 0.000 0.210 162 L C 2.907 179.673 176.870 -0.174 0.000 1.076 162 L CA 1.101 55.786 54.840 -0.258 0.000 0.749 162 L CB -0.750 41.321 42.059 0.019 0.000 0.893 162 L HN 0.252 nan 8.230 nan 0.000 0.432 163 S N -0.012 115.536 115.700 -0.253 0.000 2.353 163 S HA -0.251 4.223 4.470 0.005 0.000 0.222 163 S C 2.495 176.949 174.600 -0.244 0.000 1.035 163 S CA 1.959 59.980 58.200 -0.299 0.000 1.025 163 S CB -0.470 62.471 63.200 -0.431 0.000 0.902 163 S HN 0.518 nan 8.310 nan 0.000 0.440 164 K N 1.543 121.785 120.400 -0.264 0.000 2.009 164 K HA -0.128 4.196 4.320 0.005 0.000 0.210 164 K C 2.019 178.423 176.600 -0.326 0.000 1.049 164 K CA 1.675 57.817 56.287 -0.242 0.000 0.929 164 K CB -1.257 31.117 32.500 -0.210 0.000 0.714 164 K HN 0.342 nan 8.250 nan 0.000 0.440 165 Q N 0.518 120.008 119.800 -0.517 0.000 2.096 165 Q HA -0.105 4.238 4.340 0.005 0.000 0.204 165 Q C 2.522 177.968 176.000 -0.923 0.000 0.982 165 Q CA 1.893 57.168 55.803 -0.880 0.000 0.850 165 Q CB -0.504 27.316 28.738 -1.530 0.000 0.901 165 Q HN 0.652 nan 8.270 nan 0.000 0.422 166 S N 1.049 116.346 115.700 -0.672 0.000 2.359 166 S HA -0.145 4.328 4.470 0.005 0.000 0.223 166 S C 2.111 176.701 174.600 -0.016 0.000 1.039 166 S CA 1.216 59.313 58.200 -0.172 0.000 1.042 166 S CB -0.321 62.950 63.200 0.118 0.000 0.915 166 S HN 0.296 nan 8.310 nan 0.000 0.439 167 I N 1.905 122.435 120.570 -0.066 0.000 2.163 167 I HA -0.179 3.994 4.170 0.005 0.000 0.240 167 I C 2.690 178.796 176.117 -0.018 0.000 1.081 167 I CA 1.434 62.730 61.300 -0.007 0.000 1.353 167 I CB -0.651 37.325 38.000 -0.040 0.000 1.054 167 I HN 0.353 nan 8.210 nan 0.000 0.407 168 S N 0.615 116.255 115.700 -0.100 0.000 2.440 168 S HA -0.177 4.296 4.470 0.005 0.000 0.238 168 S C 1.416 175.986 174.600 -0.049 0.000 1.010 168 S CA 1.670 59.819 58.200 -0.085 0.000 0.972 168 S CB -0.727 62.393 63.200 -0.134 0.000 0.774 168 S HN 0.474 nan 8.310 nan 0.000 0.501 169 N N 0.659 119.327 118.700 -0.054 0.000 2.280 169 N HA 0.261 5.005 4.740 0.005 0.000 0.192 169 N C -0.409 175.280 175.510 0.297 0.000 1.109 169 N CA 0.012 53.105 53.050 0.072 0.000 0.855 169 N CB 0.488 38.929 38.487 -0.077 0.000 0.974 169 N HN 0.187 nan 8.380 nan 0.000 0.482 170 S N 0.433 116.294 115.700 0.270 0.000 2.601 170 S HA 0.294 4.767 4.470 0.005 0.000 0.271 170 S C -0.061 174.604 174.600 0.107 0.000 1.305 170 S CA -0.369 57.977 58.200 0.244 0.000 1.022 170 S CB 1.458 64.833 63.200 0.291 0.000 0.940 170 S HN 0.172 nan 8.310 nan 0.000 0.525 171 E N 0.307 120.499 120.200 -0.013 0.000 2.248 171 E HA 0.446 4.799 4.350 0.005 0.000 0.267 171 E C -0.312 176.280 176.600 -0.014 0.000 0.877 171 E CA -0.502 55.887 56.400 -0.018 0.000 0.759 171 E CB 1.315 30.994 29.700 -0.036 0.000 1.182 171 E HN 0.313 nan 8.360 nan 0.000 0.418 172 S N 2.234 117.976 115.700 0.069 0.000 2.562 172 S HA 0.185 4.658 4.470 0.005 0.000 0.221 172 S C 0.818 175.463 174.600 0.076 0.000 0.975 172 S CA 0.252 58.524 58.200 0.119 0.000 0.918 172 S CB -0.039 63.217 63.200 0.093 0.000 0.772 172 S HN 0.614 nan 8.310 nan 0.000 0.531 173 G N 2.802 111.620 108.800 0.030 0.000 2.594 173 G HA2 0.240 4.203 3.960 0.005 0.000 0.243 173 G HA3 0.240 4.203 3.960 0.005 0.000 0.243 173 G C -1.038 173.875 174.900 0.021 0.000 1.229 173 G CA -1.007 44.106 45.100 0.021 0.000 0.843 173 G HN 0.104 nan 8.290 nan 0.000 0.578 174 P HA -0.124 nan 4.420 nan 0.000 0.218 174 P C 1.134 178.447 177.300 0.021 0.000 1.148 174 P CA 1.088 64.208 63.100 0.033 0.000 0.822 174 P CB 0.306 32.023 31.700 0.029 0.000 0.784 175 R N -0.531 119.971 120.500 0.004 0.000 2.362 175 R HA 0.256 4.599 4.340 0.005 0.000 0.227 175 R C 1.319 177.596 176.300 -0.039 0.000 0.905 175 R CA -0.136 55.961 56.100 -0.005 0.000 1.067 175 R CB 0.172 30.474 30.300 0.003 0.000 1.078 175 R HN 0.139 nan 8.270 nan 0.000 0.516 176 G N 0.741 109.497 108.800 -0.073 0.000 2.559 176 G HA2 0.175 4.138 3.960 0.005 0.000 0.235 176 G HA3 0.175 4.138 3.960 0.005 0.000 0.235 176 G C -0.100 174.624 174.900 -0.294 0.000 1.266 176 G CA -0.282 44.721 45.100 -0.161 0.000 0.847 176 G HN -0.054 nan 8.290 nan 0.000 0.583 177 V N 2.466 122.208 119.914 -0.285 0.000 2.612 177 V HA 0.359 4.482 4.120 0.005 0.000 0.301 177 V C -0.399 175.419 176.094 -0.460 0.000 1.046 177 V CA -0.750 61.353 62.300 -0.328 0.000 0.946 177 V CB 1.661 33.345 31.823 -0.231 0.000 1.003 177 V HN 0.727 nan 8.190 nan 0.000 0.459 178 H N 3.610 122.577 119.070 -0.173 0.000 2.646 178 H HA 0.409 4.970 4.556 0.007 0.000 0.328 178 H C -1.265 173.962 175.328 -0.168 0.000 0.998 178 H CA -0.476 55.530 56.048 -0.070 0.000 1.225 178 H CB 1.233 31.001 29.762 0.010 0.000 1.457 178 H HN 0.464 nan 8.280 nan 0.000 0.505 179 F N 3.902 123.968 119.950 0.194 0.000 2.334 179 F HA 0.223 4.754 4.527 0.006 0.000 0.367 179 F C 0.356 176.217 175.800 0.102 0.000 1.115 179 F CA -0.657 57.429 58.000 0.144 0.000 1.116 179 F CB 0.847 39.992 39.000 0.242 0.000 1.230 179 F HN 0.320 nan 8.300 nan 0.000 0.484 180 I N 4.868 125.526 120.570 0.146 0.000 2.307 180 I HA 0.097 4.271 4.170 0.005 0.000 0.287 180 I C -0.215 175.873 176.117 -0.050 0.000 1.054 180 I CA -0.803 60.543 61.300 0.078 0.000 1.218 180 I CB 0.081 38.147 38.000 0.110 0.000 1.398 180 I HN 0.431 nan 8.210 nan 0.000 0.475 181 F N 7.136 127.025 119.950 -0.101 0.000 2.502 181 F HA 0.193 4.722 4.527 0.003 0.000 0.371 181 F C 0.719 176.375 175.800 -0.241 0.000 1.083 181 F CA 0.120 58.007 58.000 -0.188 0.000 1.174 181 F CB 0.261 39.192 39.000 -0.116 0.000 1.096 181 F HN 0.455 nan 8.300 nan 0.000 0.545 182 N N 5.949 124.364 118.700 -0.475 0.000 2.422 182 N HA 0.085 4.828 4.740 0.005 0.000 0.266 182 N C -0.835 174.648 175.510 -0.045 0.000 1.007 182 N CA -0.745 52.133 53.050 -0.286 0.000 0.941 182 N CB 1.416 39.529 38.487 -0.623 0.000 1.115 182 N HN 0.442 nan 8.380 nan 0.000 0.492 183 K N 2.188 122.689 120.400 0.169 0.000 2.350 183 K HA 0.109 4.432 4.320 0.005 0.000 0.279 183 K C -0.663 175.962 176.600 0.041 0.000 1.027 183 K CA 0.265 56.664 56.287 0.186 0.000 0.969 183 K CB 0.547 33.116 32.500 0.115 0.000 0.954 183 K HN 0.383 nan 8.250 nan 0.000 0.474 184 E N 2.973 123.132 120.200 -0.068 0.000 2.292 184 E HA 0.219 4.572 4.350 0.005 0.000 0.272 184 E C -1.042 175.251 176.600 -0.511 0.000 0.881 184 E CA -0.784 55.392 56.400 -0.374 0.000 0.754 184 E CB 1.490 30.749 29.700 -0.735 0.000 1.201 184 E HN 0.521 nan 8.360 nan 0.000 0.425 185 N N 3.080 121.539 118.700 -0.402 0.000 3.034 185 N HA 0.173 4.916 4.740 0.005 0.000 0.265 185 N C -0.361 175.011 175.510 -0.230 0.000 1.166 185 N CA 0.018 52.927 53.050 -0.236 0.000 1.081 185 N CB -0.136 38.288 38.487 -0.105 0.000 1.378 185 N HN 0.187 nan 8.380 nan 0.000 0.520 186 F N 0.000 119.957 119.950 0.011 0.000 2.286 186 F HA 0.000 4.530 4.527 0.005 0.000 0.279 186 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 186 F CB 0.000 38.968 39.000 -0.053 0.000 1.145 186 F HN 0.000 nan 8.300 nan 0.000 0.574