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 178l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWcEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFcTGTWDA 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 0.000 175.710 176.300 -0.983 0.000 1.140 1 M CA 0.000 54.889 55.300 -0.685 0.000 0.988 1 M CB 0.000 32.112 32.600 -0.813 0.000 1.302 2 N N 2.169 120.263 118.700 -1.009 0.000 3.106 2 N HA 0.415 5.155 4.740 0.000 0.000 0.253 2 N C -0.214 174.920 175.510 -0.626 0.000 1.506 2 N CA -0.784 51.794 53.050 -0.788 0.000 0.876 2 N CB 0.428 38.753 38.487 -0.270 0.000 1.452 2 N HN 0.720 nan 8.380 nan 0.000 0.542 3 I N -0.790 119.687 120.570 -0.156 0.000 2.614 3 I HA -0.055 4.115 4.170 0.000 0.000 0.258 3 I C 0.950 177.045 176.117 -0.037 0.000 1.189 3 I CA 1.009 62.344 61.300 0.058 0.000 1.462 3 I CB -0.107 38.073 38.000 0.299 0.000 1.092 3 I HN 0.552 nan 8.210 nan 0.000 0.442 4 F N 1.808 121.605 119.950 -0.255 0.000 2.187 4 F HA -0.110 4.417 4.527 0.000 0.000 0.295 4 F C 2.349 177.826 175.800 -0.538 0.000 1.091 4 F CA 1.379 59.006 58.000 -0.621 0.000 1.308 4 F CB -0.251 38.485 39.000 -0.440 0.000 1.030 4 F HN 0.047 nan 8.300 nan 0.000 0.487 5 E N 0.615 120.447 120.200 -0.613 0.000 2.107 5 E HA -0.231 4.119 4.350 0.000 0.000 0.191 5 E C 2.231 178.498 176.600 -0.554 0.000 0.982 5 E CA 1.452 57.460 56.400 -0.654 0.000 0.809 5 E CB -0.816 28.626 29.700 -0.430 0.000 0.756 5 E HN 0.622 nan 8.360 nan 0.000 0.459 6 M N 0.690 119.959 119.600 -0.552 0.000 2.073 6 M HA -0.206 4.274 4.480 0.000 0.000 0.258 6 M C 2.008 178.045 176.300 -0.438 0.000 1.070 6 M CA 1.698 56.621 55.300 -0.628 0.000 1.103 6 M CB -0.226 32.042 32.600 -0.553 0.000 1.321 6 M HN 0.034 nan 8.290 nan 0.000 0.405 7 L N -0.082 120.879 121.223 -0.436 0.000 2.179 7 L HA -0.039 4.301 4.340 0.000 0.000 0.208 7 L C 2.851 179.459 176.870 -0.436 0.000 1.096 7 L CA 1.187 55.788 54.840 -0.398 0.000 0.779 7 L CB -0.849 40.953 42.059 -0.429 0.000 0.922 7 L HN 0.418 nan 8.230 nan 0.000 0.443 8 R N 0.868 120.969 120.500 -0.665 0.000 2.119 8 R HA -0.233 4.107 4.340 0.000 0.000 0.246 8 R C 2.162 178.280 176.300 -0.302 0.000 1.146 8 R CA 2.090 57.840 56.100 -0.583 0.000 0.962 8 R CB -0.507 29.298 30.300 -0.824 0.000 0.863 8 R HN 0.313 nan 8.270 nan 0.000 0.442 9 I N 1.240 121.672 120.570 -0.230 0.000 2.110 9 I HA -0.257 3.913 4.170 0.000 0.000 0.236 9 I C 2.088 178.198 176.117 -0.012 0.000 1.068 9 I CA 1.590 62.848 61.300 -0.071 0.000 1.333 9 I CB -0.430 37.611 38.000 0.070 0.000 1.054 9 I HN 0.128 nan 8.210 nan 0.000 0.402 10 D N 0.615 121.037 120.400 0.038 0.000 2.106 10 D HA -0.193 4.447 4.640 0.000 0.000 0.191 10 D C 2.145 178.462 176.300 0.029 0.000 0.997 10 D CA 1.490 55.532 54.000 0.070 0.000 0.834 10 D CB -0.180 40.694 40.800 0.123 0.000 0.956 10 D HN 0.435 nan 8.370 nan 0.000 0.448 11 E N -0.313 119.879 120.200 -0.013 0.000 2.110 11 E HA 0.307 4.657 4.350 0.000 0.000 0.193 11 E C 1.181 177.772 176.600 -0.014 0.000 0.950 11 E CA 0.767 57.175 56.400 0.013 0.000 0.840 11 E CB 0.678 30.402 29.700 0.040 0.000 0.809 11 E HN 0.248 nan 8.360 nan 0.000 0.465 12 G N 0.953 109.712 108.800 -0.068 0.000 2.539 12 G HA2 -0.078 3.883 3.960 0.000 0.000 0.686 12 G HA3 -0.078 3.883 3.960 0.000 0.000 0.686 12 G C -1.372 173.490 174.900 -0.063 0.000 1.258 12 G CA -0.709 44.344 45.100 -0.078 0.000 0.846 12 G HN 0.092 nan 8.290 nan 0.000 0.647 13 L N 0.649 121.829 121.223 -0.072 0.000 2.349 13 L HA 0.716 5.056 4.340 0.000 0.000 0.278 13 L C 0.353 177.211 176.870 -0.021 0.000 0.996 13 L CA -0.918 53.908 54.840 -0.022 0.000 0.825 13 L CB 1.606 43.637 42.059 -0.047 0.000 1.243 13 L HN 0.677 nan 8.230 nan 0.000 0.412 14 R N 3.414 123.922 120.500 0.013 0.000 2.393 14 R HA 0.429 4.769 4.340 0.000 0.000 0.310 14 R C 0.322 176.679 176.300 0.095 0.000 0.968 14 R CA -0.312 55.773 56.100 -0.024 0.000 0.867 14 R CB 1.662 31.810 30.300 -0.254 0.000 1.124 14 R HN 0.642 nan 8.270 nan 0.000 0.450 15 L N 2.440 123.707 121.223 0.072 0.000 2.667 15 L HA 0.243 4.583 4.340 0.000 0.000 0.232 15 L C 0.011 176.943 176.870 0.104 0.000 1.138 15 L CA 0.133 55.027 54.840 0.090 0.000 0.921 15 L CB 0.079 42.172 42.059 0.056 0.000 1.180 15 L HN 0.430 nan 8.230 nan 0.000 0.487 16 K N 0.177 120.658 120.400 0.134 0.000 2.435 16 K HA 0.431 4.751 4.320 0.000 0.000 0.251 16 K C -0.237 176.513 176.600 0.251 0.000 0.954 16 K CA -0.681 55.694 56.287 0.145 0.000 0.820 16 K CB 1.521 34.081 32.500 0.101 0.000 1.292 16 K HN -0.168 nan 8.250 nan 0.000 0.436 17 I N 3.527 124.218 120.570 0.202 0.000 2.932 17 I HA 0.023 4.193 4.170 0.000 0.000 0.295 17 I C -0.227 176.116 176.117 0.378 0.000 1.227 17 I CA 0.400 61.841 61.300 0.235 0.000 1.429 17 I CB -0.713 37.356 38.000 0.115 0.000 1.339 17 I HN 0.778 nan 8.210 nan 0.000 0.589 18 Y N 2.481 122.907 120.300 0.210 0.000 2.558 18 Y HA 0.493 5.043 4.550 0.000 0.000 0.333 18 Y C -1.214 174.789 175.900 0.172 0.000 1.125 18 Y CA -1.636 56.571 58.100 0.178 0.000 1.039 18 Y CB 0.779 39.305 38.460 0.110 0.000 1.331 18 Y HN 0.369 nan 8.280 nan 0.000 0.456 19 K N 4.016 124.479 120.400 0.105 0.000 2.312 19 K HA 0.158 4.478 4.320 0.000 0.000 0.287 19 K C -0.392 176.202 176.600 -0.009 0.000 1.062 19 K CA -0.446 55.764 56.287 -0.127 0.000 0.934 19 K CB 0.592 32.967 32.500 -0.208 0.000 1.027 19 K HN 0.847 nan 8.250 nan 0.000 0.478 20 D N 1.414 121.757 120.400 -0.093 0.000 2.274 20 D HA -0.134 4.506 4.640 0.000 0.000 0.256 20 D C 1.399 177.707 176.300 0.014 0.000 1.274 20 D CA 0.105 54.130 54.000 0.043 0.000 0.998 20 D CB -0.115 40.715 40.800 0.050 0.000 1.139 20 D HN 0.507 nan 8.370 nan 0.000 0.540 21 T N -2.091 112.488 114.554 0.042 0.000 2.684 21 T HA -0.219 4.131 4.350 0.000 0.000 0.267 21 T C 1.035 175.682 174.700 -0.087 0.000 1.036 21 T CA 1.586 63.688 62.100 0.003 0.000 1.148 21 T CB -0.696 68.196 68.868 0.039 0.000 0.863 21 T HN 0.610 nan 8.240 nan 0.000 0.436 22 E N 0.929 121.039 120.200 -0.151 0.000 2.311 22 E HA 0.437 4.787 4.350 0.000 0.000 0.198 22 E C 1.332 177.489 176.600 -0.738 0.000 1.115 22 E CA 0.003 56.200 56.400 -0.338 0.000 1.140 22 E CB -0.470 29.093 29.700 -0.228 0.000 1.204 22 E HN 0.654 nan 8.360 nan 0.000 0.446 23 G N 0.910 109.407 108.800 -0.505 0.000 2.184 23 G HA2 -0.317 3.643 3.960 0.000 0.000 0.264 23 G HA3 -0.317 3.643 3.960 0.000 0.000 0.264 23 G C -0.254 174.288 174.900 -0.597 0.000 0.975 23 G CA 0.151 44.933 45.100 -0.530 0.000 0.642 23 G HN 0.313 nan 8.290 nan 0.000 0.536 24 Y N -0.132 120.027 120.300 -0.235 0.000 2.299 24 Y HA 0.589 5.139 4.550 0.000 0.000 0.326 24 Y C 0.779 176.493 175.900 -0.310 0.000 1.164 24 Y CA -1.815 56.127 58.100 -0.263 0.000 1.234 24 Y CB 0.353 38.727 38.460 -0.143 0.000 1.219 24 Y HN 0.161 nan 8.280 nan 0.000 0.497 25 Y N 1.639 121.986 120.300 0.077 0.000 2.496 25 Y HA 0.283 4.833 4.550 0.000 0.000 0.334 25 Y C 0.635 176.439 175.900 -0.161 0.000 1.080 25 Y CA 0.033 58.095 58.100 -0.063 0.000 1.355 25 Y CB 0.108 38.557 38.460 -0.018 0.000 1.193 25 Y HN 0.514 nan 8.280 nan 0.000 0.523 26 T N 4.278 118.696 114.554 -0.226 0.000 2.838 26 T HA 0.774 5.124 4.350 0.000 0.000 0.292 26 T C -1.209 173.290 174.700 -0.336 0.000 1.113 26 T CA -0.798 61.078 62.100 -0.374 0.000 1.008 26 T CB 2.293 70.789 68.868 -0.621 0.000 1.259 26 T HN 0.515 nan 8.240 nan 0.000 0.520 27 I N -0.875 119.734 120.570 0.066 0.000 2.897 27 I HA 0.522 4.692 4.170 0.000 0.000 0.299 27 I C 0.497 176.856 176.117 0.403 0.000 1.527 27 I CA 0.423 61.935 61.300 0.353 0.000 0.979 27 I CB 1.334 39.478 38.000 0.241 0.000 1.360 27 I HN 0.979 nan 8.210 nan 0.000 0.495 28 G N 4.929 113.938 108.800 0.349 0.000 2.591 28 G HA2 -0.288 3.672 3.960 0.000 0.000 0.298 28 G HA3 -0.288 3.672 3.960 0.000 0.000 0.298 28 G C 0.003 175.085 174.900 0.303 0.000 1.195 28 G CA 0.437 45.703 45.100 0.277 0.000 0.989 28 G HN 0.820 nan 8.290 nan 0.000 0.551 29 I N 2.891 123.660 120.570 0.332 0.000 2.257 29 I HA 0.439 4.609 4.170 0.000 0.000 0.290 29 I C 1.495 177.888 176.117 0.460 0.000 1.137 29 I CA 0.744 62.236 61.300 0.320 0.000 1.255 29 I CB 0.092 38.215 38.000 0.204 0.000 1.485 29 I HN 1.616 nan 8.210 nan 0.000 0.534 30 G N 3.539 112.601 108.800 0.436 0.000 2.283 30 G HA2 -0.346 3.614 3.960 0.000 0.000 0.280 30 G HA3 -0.346 3.614 3.960 0.000 0.000 0.280 30 G C 0.185 175.282 174.900 0.329 0.000 1.029 30 G CA 0.257 45.596 45.100 0.398 0.000 0.840 30 G HN 0.812 nan 8.290 nan 0.000 0.505 31 H N -0.595 118.622 119.070 0.245 0.000 2.846 31 H HA 0.531 5.087 4.556 0.000 0.000 0.278 31 H C 0.584 175.959 175.328 0.078 0.000 1.117 31 H CA -0.808 55.342 56.048 0.169 0.000 1.406 31 H CB 0.456 30.331 29.762 0.188 0.000 1.445 31 H HN 0.438 nan 8.280 nan 0.000 0.469 32 L N 5.670 126.658 121.223 -0.392 0.000 2.367 32 L HA 0.148 4.489 4.340 0.000 0.000 0.275 32 L C -0.190 176.450 176.870 -0.384 0.000 1.129 32 L CA 0.103 54.768 54.840 -0.292 0.000 0.839 32 L CB 0.473 42.405 42.059 -0.213 0.000 1.133 32 L HN 0.830 nan 8.230 nan 0.000 0.453 33 L N 2.820 123.965 121.223 -0.131 0.000 2.130 33 L HA 0.196 4.536 4.340 0.000 0.000 0.200 33 L C 0.868 177.724 176.870 -0.023 0.000 1.075 33 L CA 0.969 55.794 54.840 -0.025 0.000 0.768 33 L CB -0.025 42.072 42.059 0.063 0.000 0.933 33 L HN 0.818 nan 8.230 nan 0.000 0.451 34 T N -2.011 112.552 114.554 0.016 0.000 2.889 34 T HA 0.231 4.581 4.350 0.000 0.000 0.315 34 T C -0.024 174.649 174.700 -0.046 0.000 1.291 34 T CA -0.645 61.458 62.100 0.005 0.000 1.028 34 T CB 1.982 70.891 68.868 0.069 0.000 1.235 34 T HN -0.020 nan 8.240 nan 0.000 0.491 35 K N 1.209 121.512 120.400 -0.162 0.000 2.352 35 K HA 0.181 4.501 4.320 0.000 0.000 0.194 35 K C 1.296 177.910 176.600 0.023 0.000 1.038 35 K CA 0.009 56.079 56.287 -0.361 0.000 1.023 35 K CB 0.302 32.402 32.500 -0.667 0.000 0.840 35 K HN 0.630 nan 8.250 nan 0.000 0.519 36 S N 1.763 117.497 115.700 0.056 0.000 2.612 36 S HA 0.089 4.559 4.470 0.000 0.000 0.253 36 S C -2.251 172.467 174.600 0.196 0.000 1.346 36 S CA -0.743 57.522 58.200 0.108 0.000 0.976 36 S CB 0.473 63.719 63.200 0.077 0.000 0.949 36 S HN -0.029 nan 8.310 nan 0.000 0.584 37 P HA 0.321 nan 4.420 nan 0.000 0.287 37 P C -1.152 176.297 177.300 0.249 0.000 1.835 37 P CA -0.262 62.960 63.100 0.203 0.000 1.281 37 P CB 0.308 32.072 31.700 0.107 0.000 1.750 38 S N 0.487 116.347 115.700 0.266 0.000 2.605 38 S HA 0.341 4.811 4.470 0.000 0.000 0.308 38 S C 0.738 175.336 174.600 -0.004 0.000 1.113 38 S CA -0.592 57.691 58.200 0.138 0.000 1.049 38 S CB 1.132 64.369 63.200 0.063 0.000 1.001 38 S HN -0.068 nan 8.310 nan 0.000 0.480 39 L N 5.517 126.671 121.223 -0.116 0.000 2.017 39 L HA -0.019 4.321 4.340 0.000 0.000 0.208 39 L C 2.141 178.855 176.870 -0.259 0.000 1.073 39 L CA 1.921 56.503 54.840 -0.430 0.000 0.745 39 L CB -0.749 41.158 42.059 -0.254 0.000 0.894 39 L HN 0.807 nan 8.230 nan 0.000 0.432 40 N N -0.047 118.580 118.700 -0.121 0.000 2.132 40 N HA -0.261 4.479 4.740 0.000 0.000 0.191 40 N C 1.766 177.228 175.510 -0.080 0.000 1.015 40 N CA 1.649 54.650 53.050 -0.081 0.000 0.864 40 N CB -0.346 38.117 38.487 -0.039 0.000 1.006 40 N HN 0.530 nan 8.380 nan 0.000 0.430 41 A N 1.448 124.226 122.820 -0.070 0.000 1.873 41 A HA 0.059 4.379 4.320 0.000 0.000 0.215 41 A C 2.513 180.055 177.584 -0.069 0.000 1.186 41 A CA 1.738 53.749 52.037 -0.043 0.000 0.616 41 A CB -0.783 18.218 19.000 0.001 0.000 0.823 41 A HN 0.343 nan 8.150 nan 0.000 0.442 42 A N 0.015 122.740 122.820 -0.159 0.000 1.851 42 A HA -0.217 4.103 4.320 0.000 0.000 0.216 42 A C 2.102 179.617 177.584 -0.117 0.000 1.195 42 A CA 2.044 53.978 52.037 -0.172 0.000 0.622 42 A CB -0.620 18.092 19.000 -0.479 0.000 0.831 42 A HN 0.535 nan 8.150 nan 0.000 0.444 43 K N -0.287 120.025 120.400 -0.146 0.000 2.015 43 K HA -0.173 4.147 4.320 0.000 0.000 0.216 43 K C 2.451 179.025 176.600 -0.044 0.000 1.052 43 K CA 1.796 58.033 56.287 -0.083 0.000 0.937 43 K CB -0.421 32.030 32.500 -0.082 0.000 0.719 43 K HN 0.412 nan 8.250 nan 0.000 0.446 44 S N 0.849 116.524 115.700 -0.042 0.000 2.368 44 S HA -0.207 4.263 4.470 0.000 0.000 0.226 44 S C 1.833 176.426 174.600 -0.011 0.000 1.044 44 S CA 1.409 59.596 58.200 -0.023 0.000 1.062 44 S CB -0.284 62.904 63.200 -0.020 0.000 0.931 44 S HN 0.271 nan 8.310 nan 0.000 0.440 45 E N 0.548 120.744 120.200 -0.008 0.000 2.085 45 E HA -0.134 4.216 4.350 0.000 0.000 0.194 45 E C 2.054 178.669 176.600 0.025 0.000 0.994 45 E CA 0.729 57.136 56.400 0.011 0.000 0.801 45 E CB -0.522 29.189 29.700 0.018 0.000 0.743 45 E HN 0.328 nan 8.360 nan 0.000 0.453 46 L N 1.861 123.096 121.223 0.020 0.000 1.948 46 L HA -0.199 4.141 4.340 0.000 0.000 0.212 46 L C 1.671 178.549 176.870 0.013 0.000 1.074 46 L CA 2.116 56.974 54.840 0.029 0.000 0.753 46 L CB -0.933 41.137 42.059 0.019 0.000 0.888 46 L HN -0.040 nan 8.230 nan 0.000 0.432 47 D N -0.379 120.022 120.400 0.002 0.000 2.170 47 D HA -0.242 4.398 4.640 0.000 0.000 0.193 47 D C 2.138 178.437 176.300 -0.001 0.000 1.004 47 D CA 1.526 55.525 54.000 -0.002 0.000 0.860 47 D CB -0.076 40.721 40.800 -0.007 0.000 0.931 47 D HN 0.276 nan 8.370 nan 0.000 0.448 48 K N 0.419 120.820 120.400 0.001 0.000 1.965 48 K HA -0.082 4.238 4.320 0.000 0.000 0.218 48 K C 2.106 178.707 176.600 0.002 0.000 1.048 48 K CA 1.490 57.778 56.287 0.002 0.000 0.960 48 K CB -0.621 31.883 32.500 0.006 0.000 0.732 48 K HN 0.060 nan 8.250 nan 0.000 0.444 49 A N 0.899 123.725 122.820 0.010 0.000 1.929 49 A HA -0.255 4.065 4.320 0.000 0.000 0.221 49 A C 2.076 179.653 177.584 -0.012 0.000 1.211 49 A CA 2.158 54.198 52.037 0.006 0.000 0.657 49 A CB -0.812 18.202 19.000 0.025 0.000 0.827 49 A HN 0.320 nan 8.150 nan 0.000 0.462 50 I N -1.390 119.173 120.570 -0.011 0.000 2.876 50 I HA 0.098 4.268 4.170 0.000 0.000 0.264 50 I C 1.755 177.862 176.117 -0.016 0.000 1.204 50 I CA 0.984 62.273 61.300 -0.018 0.000 1.485 50 I CB -1.209 36.783 38.000 -0.012 0.000 1.103 50 I HN 0.661 nan 8.210 nan 0.000 0.446 51 G N 2.645 111.438 108.800 -0.011 0.000 2.248 51 G HA2 -0.262 3.698 3.960 0.000 0.000 0.263 51 G HA3 -0.262 3.698 3.960 0.000 0.000 0.263 51 G C 0.363 175.258 174.900 -0.009 0.000 1.082 51 G CA 0.546 45.640 45.100 -0.010 0.000 0.863 51 G HN 0.641 nan 8.290 nan 0.000 0.495 52 R N -2.522 117.974 120.500 -0.007 0.000 2.979 52 R HA 0.261 4.601 4.340 0.000 0.000 0.286 52 R C -1.361 174.936 176.300 -0.005 0.000 0.972 52 R CA -0.963 55.133 56.100 -0.006 0.000 0.828 52 R CB -0.177 30.120 30.300 -0.006 0.000 1.368 52 R HN -0.015 nan 8.270 nan 0.000 0.511 53 N N 1.535 120.232 118.700 -0.004 0.000 3.034 53 N HA 0.017 4.757 4.740 0.000 0.000 0.265 53 N C 0.571 176.080 175.510 -0.002 0.000 1.166 53 N CA 0.649 53.697 53.050 -0.004 0.000 1.081 53 N CB 1.478 39.962 38.487 -0.004 0.000 1.378 53 N HN 0.672 nan 8.380 nan 0.000 0.520 54 T N -1.424 113.129 114.554 -0.001 0.000 2.788 54 T HA -0.171 4.179 4.350 0.000 0.000 0.268 54 T C 1.040 175.743 174.700 0.005 0.000 1.044 54 T CA 0.888 62.990 62.100 0.004 0.000 1.139 54 T CB 0.080 68.952 68.868 0.008 0.000 0.867 54 T HN 0.502 nan 8.240 nan 0.000 0.454 55 N N 0.723 119.423 118.700 -0.000 0.000 2.818 55 N HA -0.204 4.536 4.740 0.000 0.000 0.250 55 N C 0.954 176.465 175.510 0.002 0.000 1.108 55 N CA 1.280 54.329 53.050 -0.002 0.000 0.745 55 N CB -1.566 36.922 38.487 0.002 0.000 1.104 55 N HN 1.102 nan 8.380 nan 0.000 0.557 56 G N -2.136 106.666 108.800 0.004 0.000 2.225 56 G HA2 -0.304 3.656 3.960 0.000 0.000 0.254 56 G HA3 -0.304 3.656 3.960 0.000 0.000 0.254 56 G C -0.028 174.896 174.900 0.040 0.000 0.988 56 G CA 0.449 45.559 45.100 0.017 0.000 0.625 56 G HN 0.495 nan 8.290 nan 0.000 0.527 57 V N 2.403 122.336 119.914 0.032 0.000 2.459 57 V HA 0.767 4.887 4.120 0.000 0.000 0.295 57 V C 0.633 176.747 176.094 0.034 0.000 1.029 57 V CA -0.213 62.110 62.300 0.039 0.000 0.874 57 V CB 1.537 33.379 31.823 0.030 0.000 0.985 57 V HN 0.659 nan 8.190 nan 0.000 0.438 58 I N 1.562 122.158 120.570 0.043 0.000 3.206 58 I HA 0.875 5.046 4.170 0.000 0.000 0.313 58 I C 0.232 176.368 176.117 0.031 0.000 1.103 58 I CA -0.661 60.658 61.300 0.033 0.000 0.985 58 I CB 2.391 40.413 38.000 0.036 0.000 1.240 58 I HN 0.612 nan 8.210 nan 0.000 0.464 59 T N -1.072 113.495 114.554 0.021 0.000 2.897 59 T HA 0.357 4.707 4.350 0.000 0.000 0.278 59 T C 0.719 175.437 174.700 0.030 0.000 0.981 59 T CA -0.136 61.976 62.100 0.020 0.000 0.973 59 T CB 1.675 70.545 68.868 0.005 0.000 1.092 59 T HN 0.936 nan 8.240 nan 0.000 0.543 60 K N 0.399 120.823 120.400 0.040 0.000 2.097 60 K HA -0.112 4.208 4.320 0.000 0.000 0.205 60 K C 1.389 177.990 176.600 0.002 0.000 1.050 60 K CA 1.820 58.156 56.287 0.081 0.000 0.938 60 K CB -0.477 32.096 32.500 0.122 0.000 0.718 60 K HN 0.609 nan 8.250 nan 0.000 0.442 61 D N 1.559 121.936 120.400 -0.038 0.000 2.097 61 D HA -0.185 4.455 4.640 0.000 0.000 0.195 61 D C 1.727 177.954 176.300 -0.123 0.000 0.989 61 D CA 1.598 55.535 54.000 -0.106 0.000 0.827 61 D CB -0.235 40.522 40.800 -0.071 0.000 0.966 61 D HN 0.532 nan 8.370 nan 0.000 0.456 62 E N 1.468 121.628 120.200 -0.067 0.000 2.038 62 E HA -0.172 4.178 4.350 0.000 0.000 0.195 62 E C 2.296 178.850 176.600 -0.077 0.000 1.000 62 E CA 1.165 57.527 56.400 -0.062 0.000 0.803 62 E CB -0.215 29.466 29.700 -0.030 0.000 0.750 62 E HN 0.230 nan 8.360 nan 0.000 0.448 63 A N 1.557 124.355 122.820 -0.037 0.000 1.917 63 A HA -0.326 3.994 4.320 0.000 0.000 0.219 63 A C 2.078 179.605 177.584 -0.095 0.000 1.182 63 A CA 1.940 53.984 52.037 0.011 0.000 0.633 63 A CB -0.626 18.455 19.000 0.136 0.000 0.819 63 A HN 0.278 nan 8.150 nan 0.000 0.448 64 E N -0.510 119.451 120.200 -0.398 0.000 2.033 64 E HA -0.273 4.077 4.350 0.000 0.000 0.199 64 E C 2.117 178.576 176.600 -0.235 0.000 1.011 64 E CA 1.732 57.680 56.400 -0.754 0.000 0.815 64 E CB -0.155 29.018 29.700 -0.878 0.000 0.755 64 E HN 0.629 nan 8.360 nan 0.000 0.451 65 K N 0.382 120.672 120.400 -0.183 0.000 2.000 65 K HA -0.227 4.093 4.320 0.000 0.000 0.218 65 K C 2.281 178.827 176.600 -0.089 0.000 1.053 65 K CA 1.846 58.067 56.287 -0.110 0.000 0.946 65 K CB -0.294 32.146 32.500 -0.100 0.000 0.723 65 K HN 0.136 nan 8.250 nan 0.000 0.446 66 L N 0.005 121.152 121.223 -0.127 0.000 2.013 66 L HA -0.236 4.104 4.340 0.000 0.000 0.212 66 L C 2.507 179.338 176.870 -0.064 0.000 1.073 66 L CA 1.652 56.339 54.840 -0.255 0.000 0.753 66 L CB -0.638 41.166 42.059 -0.425 0.000 0.890 66 L HN 0.295 nan 8.230 nan 0.000 0.432 67 F N 1.612 121.518 119.950 -0.072 0.000 2.069 67 F HA -0.256 4.271 4.527 0.000 0.000 0.298 67 F C 2.398 178.248 175.800 0.084 0.000 1.113 67 F CA 1.738 59.788 58.000 0.083 0.000 1.214 67 F CB -0.499 38.569 39.000 0.113 0.000 0.978 67 F HN 0.110 nan 8.300 nan 0.000 0.474 68 N N 0.656 119.321 118.700 -0.059 0.000 2.405 68 N HA -0.215 4.525 4.740 0.000 0.000 0.189 68 N C 1.649 177.066 175.510 -0.155 0.000 1.021 68 N CA 1.512 54.466 53.050 -0.160 0.000 0.891 68 N CB -0.353 38.103 38.487 -0.051 0.000 0.955 68 N HN 0.644 nan 8.380 nan 0.000 0.443 69 Q N 0.132 119.872 119.800 -0.101 0.000 2.084 69 Q HA -0.020 4.320 4.340 0.000 0.000 0.194 69 Q C 1.067 177.037 176.000 -0.051 0.000 0.969 69 Q CA 0.661 56.435 55.803 -0.049 0.000 0.829 69 Q CB -0.042 28.703 28.738 0.013 0.000 0.904 69 Q HN 0.331 nan 8.270 nan 0.000 0.464 70 D N 0.929 121.331 120.400 0.003 0.000 2.158 70 D HA -0.149 4.491 4.640 0.000 0.000 0.197 70 D C 2.065 178.314 176.300 -0.084 0.000 0.995 70 D CA 1.070 55.073 54.000 0.005 0.000 0.846 70 D CB -0.198 40.717 40.800 0.191 0.000 0.941 70 D HN 0.051 nan 8.370 nan 0.000 0.456 71 V N 1.667 121.468 119.914 -0.189 0.000 2.237 71 V HA -0.231 3.889 4.120 0.000 0.000 0.245 71 V C 2.215 178.252 176.094 -0.094 0.000 1.046 71 V CA 1.805 64.011 62.300 -0.158 0.000 1.007 71 V CB -0.471 31.146 31.823 -0.344 0.000 0.638 71 V HN 0.092 nan 8.190 nan 0.000 0.445 72 D N 0.088 120.430 120.400 -0.097 0.000 2.133 72 D HA -0.209 4.431 4.640 0.000 0.000 0.195 72 D C 2.214 178.468 176.300 -0.077 0.000 0.997 72 D CA 1.851 55.810 54.000 -0.068 0.000 0.840 72 D CB -0.090 40.680 40.800 -0.051 0.000 0.947 72 D HN 0.447 nan 8.370 nan 0.000 0.452 73 A N 1.245 124.016 122.820 -0.083 0.000 1.865 73 A HA -0.122 4.198 4.320 0.000 0.000 0.217 73 A C 2.404 179.919 177.584 -0.116 0.000 1.191 73 A CA 2.599 54.580 52.037 -0.093 0.000 0.623 73 A CB -0.873 18.068 19.000 -0.098 0.000 0.826 73 A HN 0.265 nan 8.150 nan 0.000 0.444 74 A N -0.166 122.573 122.820 -0.135 0.000 1.873 74 A HA -0.112 4.208 4.320 0.000 0.000 0.218 74 A C 2.455 179.957 177.584 -0.137 0.000 1.193 74 A CA 2.723 54.678 52.037 -0.137 0.000 0.629 74 A CB -1.474 17.465 19.000 -0.103 0.000 0.826 74 A HN 1.337 nan 8.150 nan 0.000 0.447 75 V N 0.039 119.864 119.914 -0.149 0.000 2.332 75 V HA -0.305 3.815 4.120 0.000 0.000 0.248 75 V C 2.248 178.194 176.094 -0.245 0.000 1.055 75 V CA 2.494 64.630 62.300 -0.273 0.000 1.038 75 V CB -0.897 30.723 31.823 -0.339 0.000 0.651 75 V HN 0.623 nan 8.190 nan 0.000 0.450 76 R N 0.809 121.218 120.500 -0.152 0.000 2.120 76 R HA -0.028 4.312 4.340 0.000 0.000 0.234 76 R C 2.534 178.768 176.300 -0.110 0.000 1.123 76 R CA 1.393 57.424 56.100 -0.115 0.000 0.975 76 R CB -1.083 29.169 30.300 -0.080 0.000 0.866 76 R HN 0.650 nan 8.270 nan 0.000 0.446 77 G N 1.885 110.616 108.800 -0.114 0.000 2.421 77 G HA2 -0.213 3.747 3.960 0.000 0.000 0.216 77 G HA3 -0.213 3.747 3.960 0.000 0.000 0.216 77 G C 1.499 176.343 174.900 -0.093 0.000 1.171 77 G CA 0.547 45.591 45.100 -0.094 0.000 0.775 77 G HN 0.109 nan 8.290 nan 0.000 0.543 78 I N 0.584 121.075 120.570 -0.132 0.000 2.069 78 I HA -0.220 3.950 4.170 0.000 0.000 0.237 78 I C 2.804 178.859 176.117 -0.105 0.000 1.053 78 I CA 1.228 62.449 61.300 -0.131 0.000 1.311 78 I CB -0.557 37.279 38.000 -0.273 0.000 1.030 78 I HN 0.130 nan 8.210 nan 0.000 0.398 79 L N 0.084 121.215 121.223 -0.152 0.000 2.187 79 L HA -0.192 4.148 4.340 0.000 0.000 0.213 79 L C 2.678 179.524 176.870 -0.041 0.000 1.100 79 L CA 1.265 56.057 54.840 -0.079 0.000 0.765 79 L CB -0.611 41.399 42.059 -0.081 0.000 0.904 79 L HN 0.187 nan 8.230 nan 0.000 0.437 80 R N -0.424 120.046 120.500 -0.050 0.000 2.148 80 R HA -0.028 4.312 4.340 0.000 0.000 0.223 80 R C 0.901 177.187 176.300 -0.022 0.000 1.088 80 R CA 0.143 56.224 56.100 -0.033 0.000 0.985 80 R CB -0.255 30.023 30.300 -0.038 0.000 0.880 80 R HN 0.285 nan 8.270 nan 0.000 0.451 81 N N 1.108 119.794 118.700 -0.023 0.000 2.405 81 N HA 0.023 4.763 4.740 0.000 0.000 0.260 81 N C 0.393 175.906 175.510 0.004 0.000 1.152 81 N CA 0.069 53.113 53.050 -0.010 0.000 0.948 81 N CB 1.479 39.962 38.487 -0.008 0.000 1.111 81 N HN 0.091 nan 8.380 nan 0.000 0.485 82 A N 4.361 127.184 122.820 0.005 0.000 2.186 82 A HA -0.123 4.197 4.320 0.000 0.000 0.219 82 A C 1.996 179.591 177.584 0.019 0.000 1.159 82 A CA 1.220 53.264 52.037 0.011 0.000 0.680 82 A CB 0.007 19.011 19.000 0.006 0.000 0.787 82 A HN 0.716 nan 8.150 nan 0.000 0.467 83 K N -1.288 119.125 120.400 0.021 0.000 2.190 83 K HA 0.156 4.476 4.320 0.000 0.000 0.202 83 K C 1.447 178.074 176.600 0.045 0.000 1.045 83 K CA 0.244 56.548 56.287 0.029 0.000 0.976 83 K CB -0.085 32.431 32.500 0.026 0.000 0.849 83 K HN 0.309 nan 8.250 nan 0.000 0.468 84 L N 2.059 123.312 121.223 0.049 0.000 2.156 84 L HA -0.065 4.275 4.340 0.000 0.000 0.208 84 L C 2.247 179.178 176.870 0.103 0.000 1.095 84 L CA 1.495 56.380 54.840 0.075 0.000 0.770 84 L CB -0.942 41.151 42.059 0.057 0.000 0.914 84 L HN 0.166 nan 8.230 nan 0.000 0.439 85 K N 0.350 120.794 120.400 0.075 0.000 1.977 85 K HA -0.194 4.126 4.320 0.000 0.000 0.218 85 K C -0.385 176.294 176.600 0.132 0.000 1.051 85 K CA 2.091 58.436 56.287 0.096 0.000 0.953 85 K CB -0.998 31.535 32.500 0.055 0.000 0.727 85 K HN 0.139 nan 8.250 nan 0.000 0.445 86 P HA -0.221 nan 4.420 nan 0.000 0.217 86 P C 1.633 178.992 177.300 0.097 0.000 1.162 86 P CA 1.509 64.657 63.100 0.079 0.000 0.901 86 P CB -0.195 31.536 31.700 0.051 0.000 0.793 87 V N -1.136 118.841 119.914 0.105 0.000 2.231 87 V HA -0.307 3.813 4.120 0.000 0.000 0.248 87 V C 2.456 178.641 176.094 0.152 0.000 1.054 87 V CA 2.213 64.582 62.300 0.116 0.000 1.015 87 V CB -1.696 30.195 31.823 0.115 0.000 0.638 87 V HN -0.023 nan 8.190 nan 0.000 0.444 88 Y N 1.383 121.726 120.300 0.072 0.000 2.096 88 Y HA -0.338 4.212 4.550 0.000 0.000 0.278 88 Y C 2.472 178.416 175.900 0.074 0.000 1.192 88 Y CA 2.284 60.431 58.100 0.078 0.000 1.143 88 Y CB -0.495 38.002 38.460 0.062 0.000 0.963 88 Y HN 0.365 nan 8.280 nan 0.000 0.505 89 D N -0.997 119.489 120.400 0.143 0.000 2.144 89 D HA -0.146 4.494 4.640 0.000 0.000 0.199 89 D C 2.328 178.636 176.300 0.012 0.000 0.984 89 D CA 1.670 55.711 54.000 0.067 0.000 0.834 89 D CB -0.318 40.547 40.800 0.109 0.000 0.955 89 D HN 0.494 nan 8.370 nan 0.000 0.465 90 S N 0.640 116.365 115.700 0.041 0.000 2.383 90 S HA -0.054 4.416 4.470 0.000 0.000 0.227 90 S C 1.442 176.089 174.600 0.078 0.000 1.026 90 S CA 0.181 58.420 58.200 0.064 0.000 0.981 90 S CB -0.303 62.948 63.200 0.085 0.000 0.818 90 S HN 0.181 nan 8.310 nan 0.000 0.472 91 L N 3.379 124.621 121.223 0.033 0.000 2.492 91 L HA 0.085 4.425 4.340 0.000 0.000 0.280 91 L C 0.674 177.487 176.870 -0.095 0.000 1.240 91 L CA 0.136 54.969 54.840 -0.013 0.000 0.831 91 L CB 0.078 42.080 42.059 -0.096 0.000 1.100 91 L HN 0.509 nan 8.230 nan 0.000 0.505 92 D N 1.019 121.345 120.400 -0.124 0.000 2.385 92 D HA 0.278 4.918 4.640 0.000 0.000 0.254 92 D C 0.648 176.853 176.300 -0.157 0.000 1.053 92 D CA -0.195 53.726 54.000 -0.132 0.000 0.992 92 D CB 1.613 42.324 40.800 -0.149 0.000 1.145 92 D HN 0.532 nan 8.370 nan 0.000 0.523 93 A N 0.988 123.745 122.820 -0.104 0.000 1.881 93 A HA -0.225 4.095 4.320 0.000 0.000 0.219 93 A C 2.321 179.847 177.584 -0.096 0.000 1.215 93 A CA 2.613 54.616 52.037 -0.057 0.000 0.648 93 A CB -1.241 17.778 19.000 0.032 0.000 0.832 93 A HN 0.468 nan 8.150 nan 0.000 0.455 94 V N 0.166 119.948 119.914 -0.220 0.000 2.233 94 V HA -0.338 3.782 4.120 0.000 0.000 0.247 94 V C 2.658 178.491 176.094 -0.434 0.000 1.050 94 V CA 2.481 64.482 62.300 -0.498 0.000 1.010 94 V CB -0.980 30.388 31.823 -0.759 0.000 0.637 94 V HN 0.586 nan 8.190 nan 0.000 0.444 95 R N -0.058 120.223 120.500 -0.365 0.000 2.103 95 R HA -0.199 4.141 4.340 0.000 0.000 0.242 95 R C 2.461 178.708 176.300 -0.089 0.000 1.142 95 R CA 1.766 57.718 56.100 -0.246 0.000 0.960 95 R CB -0.531 29.658 30.300 -0.185 0.000 0.858 95 R HN 0.535 nan 8.270 nan 0.000 0.439 96 R N 0.663 121.104 120.500 -0.099 0.000 2.083 96 R HA -0.122 4.218 4.340 0.000 0.000 0.237 96 R C 2.473 178.834 176.300 0.102 0.000 1.137 96 R CA 1.455 57.540 56.100 -0.023 0.000 0.951 96 R CB -0.602 29.573 30.300 -0.208 0.000 0.851 96 R HN 0.244 nan 8.270 nan 0.000 0.434 97 A N 1.675 124.511 122.820 0.026 0.000 1.892 97 A HA -0.207 4.113 4.320 0.000 0.000 0.218 97 A C 2.468 180.051 177.584 -0.003 0.000 1.188 97 A CA 1.999 54.081 52.037 0.075 0.000 0.631 97 A CB -0.811 18.251 19.000 0.104 0.000 0.822 97 A HN 0.435 nan 8.150 nan 0.000 0.447 98 A N -0.980 121.706 122.820 -0.224 0.000 1.902 98 A HA -0.043 4.277 4.320 0.000 0.000 0.217 98 A C 2.136 179.629 177.584 -0.151 0.000 1.181 98 A CA 1.787 53.577 52.037 -0.412 0.000 0.623 98 A CB -0.578 17.734 19.000 -1.146 0.000 0.818 98 A HN 0.565 nan 8.150 nan 0.000 0.443 99 L N -0.176 121.106 121.223 0.099 0.000 2.017 99 L HA -0.084 4.256 4.340 0.000 0.000 0.208 99 L C 2.280 179.289 176.870 0.233 0.000 1.073 99 L CA 1.692 56.728 54.840 0.326 0.000 0.745 99 L CB -0.447 41.844 42.059 0.388 0.000 0.894 99 L HN 0.433 nan 8.230 nan 0.000 0.432 100 I N -0.399 120.314 120.570 0.237 0.000 2.361 100 I HA -0.309 3.861 4.170 0.000 0.000 0.251 100 I C 2.336 178.632 176.117 0.298 0.000 1.133 100 I CA 1.112 62.570 61.300 0.264 0.000 1.413 100 I CB -0.494 37.677 38.000 0.285 0.000 1.073 100 I HN 0.440 nan 8.210 nan 0.000 0.424 101 N N 1.391 120.215 118.700 0.205 0.000 2.025 101 N HA -0.204 4.536 4.740 0.000 0.000 0.194 101 N C 1.939 177.587 175.510 0.229 0.000 1.044 101 N CA 1.908 55.070 53.050 0.187 0.000 0.851 101 N CB -0.154 38.402 38.487 0.115 0.000 1.036 101 N HN 0.254 nan 8.380 nan 0.000 0.422 102 M N -0.069 119.627 119.600 0.159 0.000 2.080 102 M HA -0.143 4.337 4.480 0.000 0.000 0.260 102 M C 2.318 178.682 176.300 0.107 0.000 1.068 102 M CA 1.175 56.512 55.300 0.063 0.000 1.109 102 M CB -0.530 32.007 32.600 -0.105 0.000 1.342 102 M HN -0.064 nan 8.290 nan 0.000 0.405 103 V N 0.050 120.049 119.914 0.141 0.000 2.324 103 V HA -0.287 3.833 4.120 0.000 0.000 0.250 103 V C 2.175 178.349 176.094 0.135 0.000 1.060 103 V CA 2.022 64.392 62.300 0.116 0.000 1.042 103 V CB -0.697 31.182 31.823 0.095 0.000 0.650 103 V HN 0.309 nan 8.190 nan 0.000 0.450 104 F N 0.108 120.105 119.950 0.079 0.000 2.216 104 F HA -0.197 4.330 4.527 0.000 0.000 0.300 104 F C 2.515 178.377 175.800 0.104 0.000 1.085 104 F CA 2.172 60.232 58.000 0.099 0.000 1.326 104 F CB -0.034 39.051 39.000 0.142 0.000 1.027 104 F HN 0.257 nan 8.300 nan 0.000 0.497 105 Q N -0.026 119.959 119.800 0.308 0.000 2.373 105 Q HA -0.027 4.313 4.340 0.000 0.000 0.210 105 Q C 1.394 177.490 176.000 0.160 0.000 0.913 105 Q CA 1.028 56.977 55.803 0.244 0.000 0.911 105 Q CB 0.111 29.006 28.738 0.261 0.000 1.040 105 Q HN 0.544 nan 8.270 nan 0.000 0.521 106 M N -1.956 117.710 119.600 0.109 0.000 2.300 106 M HA 0.519 4.999 4.480 0.000 0.000 0.313 106 M C 0.403 176.733 176.300 0.051 0.000 0.988 106 M CA 0.100 55.449 55.300 0.081 0.000 1.012 106 M CB 1.733 34.374 32.600 0.069 0.000 1.586 106 M HN 0.063 nan 8.290 nan 0.000 0.562 107 G N 2.493 111.315 108.800 0.037 0.000 2.712 107 G HA2 -0.196 3.764 3.960 0.000 0.000 0.686 107 G HA3 -0.196 3.764 3.960 0.000 0.000 0.686 107 G C 0.170 175.075 174.900 0.008 0.000 1.321 107 G CA 0.019 45.121 45.100 0.003 0.000 0.813 107 G HN 0.635 nan 8.290 nan 0.000 0.599 108 E N -0.195 119.997 120.200 -0.012 0.000 2.160 108 E HA -0.164 4.186 4.350 0.000 0.000 0.195 108 E C 2.052 178.657 176.600 0.008 0.000 0.991 108 E CA 2.153 58.551 56.400 -0.003 0.000 0.810 108 E CB -0.376 29.310 29.700 -0.023 0.000 0.742 108 E HN 0.548 nan 8.360 nan 0.000 0.466 109 T N 0.730 115.282 114.554 -0.003 0.000 2.674 109 T HA -0.066 4.284 4.350 0.000 0.000 0.265 109 T C 1.734 176.428 174.700 -0.010 0.000 1.039 109 T CA 1.681 63.776 62.100 -0.009 0.000 1.150 109 T CB -0.776 68.083 68.868 -0.016 0.000 0.864 109 T HN 0.488 nan 8.240 nan 0.000 0.427 110 G N 1.444 110.243 108.800 -0.002 0.000 2.639 110 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 110 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 110 G C 1.696 176.628 174.900 0.053 0.000 1.267 110 G CA 1.276 46.371 45.100 -0.007 0.000 0.801 110 G HN 0.400 nan 8.290 nan 0.000 0.592 111 V N 2.024 122.018 119.914 0.133 0.000 2.277 111 V HA -0.313 3.807 4.120 0.000 0.000 0.255 111 V C 3.374 179.624 176.094 0.261 0.000 1.074 111 V CA 2.475 64.921 62.300 0.244 0.000 1.058 111 V CB -1.231 30.662 31.823 0.116 0.000 0.656 111 V HN 0.563 nan 8.190 nan 0.000 0.449 112 A N 0.437 123.321 122.820 0.105 0.000 2.032 112 A HA -0.153 4.167 4.320 0.000 0.000 0.221 112 A C 2.371 179.970 177.584 0.025 0.000 1.165 112 A CA 1.960 54.035 52.037 0.063 0.000 0.645 112 A CB -1.163 17.849 19.000 0.020 0.000 0.807 112 A HN 0.620 nan 8.150 nan 0.000 0.453 113 G N -1.244 107.507 108.800 -0.081 0.000 2.470 113 G HA2 -0.008 3.952 3.960 0.000 0.000 0.220 113 G HA3 -0.008 3.952 3.960 0.000 0.000 0.220 113 G C 0.393 175.139 174.900 -0.257 0.000 1.121 113 G CA 0.178 45.141 45.100 -0.228 0.000 0.766 113 G HN 0.426 nan 8.290 nan 0.000 0.553 114 F N 2.430 122.366 119.950 -0.024 0.000 2.566 114 F HA 0.240 4.767 4.527 0.000 0.000 0.349 114 F C 1.873 177.660 175.800 -0.022 0.000 1.245 114 F CA -0.249 57.739 58.000 -0.020 0.000 1.169 114 F CB 0.047 39.026 39.000 -0.036 0.000 1.470 114 F HN -0.079 nan 8.300 nan 0.000 0.634 115 T N -0.338 114.275 114.554 0.100 0.000 2.622 115 T HA -0.263 4.087 4.350 0.000 0.000 0.266 115 T C 1.792 176.527 174.700 0.058 0.000 1.047 115 T CA 1.896 64.034 62.100 0.062 0.000 1.159 115 T CB -0.294 68.588 68.868 0.024 0.000 0.863 115 T HN 0.387 nan 8.240 nan 0.000 0.422 116 N N 1.428 120.164 118.700 0.060 0.000 2.036 116 N HA -0.097 4.643 4.740 0.000 0.000 0.195 116 N C 2.237 177.758 175.510 0.018 0.000 1.037 116 N CA 1.689 54.760 53.050 0.034 0.000 0.855 116 N CB -0.580 37.933 38.487 0.044 0.000 1.033 116 N HN 0.311 nan 8.380 nan 0.000 0.423 117 S N 0.828 116.552 115.700 0.040 0.000 2.368 117 S HA -0.172 4.298 4.470 0.000 0.000 0.226 117 S C 2.013 176.574 174.600 -0.065 0.000 1.044 117 S CA 1.189 59.374 58.200 -0.025 0.000 1.062 117 S CB -0.737 62.438 63.200 -0.041 0.000 0.931 117 S HN 0.235 nan 8.310 nan 0.000 0.440 118 L N 0.877 122.089 121.223 -0.018 0.000 2.012 118 L HA -0.155 4.185 4.340 0.000 0.000 0.210 118 L C 2.771 179.627 176.870 -0.023 0.000 1.073 118 L CA 1.472 56.299 54.840 -0.022 0.000 0.748 118 L CB -0.536 41.539 42.059 0.027 0.000 0.891 118 L HN 0.224 nan 8.230 nan 0.000 0.431 119 R N 0.128 120.619 120.500 -0.015 0.000 2.127 119 R HA -0.222 4.118 4.340 0.000 0.000 0.228 119 R C 2.443 178.709 176.300 -0.057 0.000 1.125 119 R CA 2.197 58.281 56.100 -0.026 0.000 0.904 119 R CB -0.371 29.918 30.300 -0.018 0.000 0.831 119 R HN 0.183 nan 8.270 nan 0.000 0.431 120 M N 0.479 120.040 119.600 -0.066 0.000 2.103 120 M HA -0.307 4.173 4.480 0.000 0.000 0.255 120 M C 2.340 178.552 176.300 -0.147 0.000 1.074 120 M CA 1.867 57.105 55.300 -0.104 0.000 1.090 120 M CB -0.414 32.137 32.600 -0.083 0.000 1.325 120 M HN 0.284 nan 8.290 nan 0.000 0.403 121 L N -0.686 120.476 121.223 -0.102 0.000 2.042 121 L HA -0.279 4.061 4.340 0.000 0.000 0.210 121 L C 2.583 179.422 176.870 -0.052 0.000 1.076 121 L CA 1.655 56.470 54.840 -0.042 0.000 0.749 121 L CB -0.651 41.383 42.059 -0.042 0.000 0.893 121 L HN 0.410 nan 8.230 nan 0.000 0.432 122 Q N 0.257 120.030 119.800 -0.045 0.000 2.135 122 Q HA -0.250 4.090 4.340 0.000 0.000 0.204 122 Q C 1.951 177.891 176.000 -0.099 0.000 0.981 122 Q CA 1.737 57.522 55.803 -0.030 0.000 0.856 122 Q CB 0.062 28.789 28.738 -0.018 0.000 0.902 122 Q HN 0.587 nan 8.270 nan 0.000 0.425 123 Q N -0.334 119.365 119.800 -0.168 0.000 2.403 123 Q HA 0.050 4.390 4.340 0.000 0.000 0.203 123 Q C -0.286 175.480 176.000 -0.390 0.000 0.932 123 Q CA 0.514 56.190 55.803 -0.213 0.000 0.945 123 Q CB 0.398 29.035 28.738 -0.169 0.000 1.045 123 Q HN 0.235 nan 8.270 nan 0.000 0.511 124 K N 0.349 120.340 120.400 -0.681 0.000 3.399 124 K HA -0.156 4.164 4.320 0.000 0.000 0.298 124 K C -0.558 175.170 176.600 -1.453 0.000 1.326 124 K CA 0.697 56.111 56.287 -1.455 0.000 0.874 124 K CB -1.607 30.394 32.500 -0.831 0.000 1.403 124 K HN 0.371 nan 8.250 nan 0.000 0.492 125 R N 0.506 120.527 120.500 -0.799 0.000 4.306 125 R HA 0.140 4.480 4.340 0.000 0.000 0.266 125 R C 0.795 176.963 176.300 -0.219 0.000 1.624 125 R CA -0.398 55.428 56.100 -0.456 0.000 1.487 125 R CB -0.487 29.669 30.300 -0.239 0.000 1.441 125 R HN 0.252 nan 8.270 nan 0.000 0.750 126 W N 0.097 121.392 121.300 -0.009 0.000 2.280 126 W HA -0.381 4.279 4.660 -0.000 0.000 0.332 126 W C 1.880 178.411 176.519 0.019 0.000 1.300 126 W CA 0.660 58.013 57.345 0.014 0.000 1.274 126 W CB -0.787 28.698 29.460 0.042 0.000 1.141 126 W HN 0.331 nan 8.180 nan 0.000 0.474 127 c N -0.011 118.769 118.600 0.301 0.000 2.398 127 c HA -0.218 4.352 4.570 0.000 0.000 0.276 127 c C 2.229 176.373 174.090 0.089 0.000 1.222 127 c CA 1.301 57.730 56.329 0.166 0.000 1.746 127 c CB -1.522 41.073 42.510 0.141 0.000 2.039 127 c HN 0.405 nan 8.230 nan 0.000 0.470 128 E N 1.070 121.292 120.200 0.037 0.000 2.106 128 E HA -0.097 4.253 4.350 0.000 0.000 0.192 128 E C 2.438 179.046 176.600 0.013 0.000 0.984 128 E CA 1.136 57.541 56.400 0.009 0.000 0.806 128 E CB -0.269 29.416 29.700 -0.025 0.000 0.750 128 E HN 0.664 nan 8.360 nan 0.000 0.458 129 A N 1.791 124.618 122.820 0.011 0.000 1.859 129 A HA -0.247 4.073 4.320 0.000 0.000 0.217 129 A C 2.447 180.043 177.584 0.020 0.000 1.198 129 A CA 2.102 54.129 52.037 -0.017 0.000 0.629 129 A CB -1.060 17.905 19.000 -0.057 0.000 0.830 129 A HN 0.319 nan 8.150 nan 0.000 0.446 130 A N -0.825 122.048 122.820 0.089 0.000 1.869 130 A HA -0.152 4.168 4.320 0.000 0.000 0.218 130 A C 2.274 179.906 177.584 0.081 0.000 1.203 130 A CA 2.237 54.360 52.037 0.143 0.000 0.638 130 A CB -1.341 17.762 19.000 0.172 0.000 0.831 130 A HN 0.597 nan 8.150 nan 0.000 0.450 131 V N 1.156 121.097 119.914 0.045 0.000 2.380 131 V HA -0.300 3.820 4.120 0.000 0.000 0.251 131 V C 2.520 178.608 176.094 -0.010 0.000 1.063 131 V CA 2.363 64.662 62.300 -0.001 0.000 1.055 131 V CB -0.871 30.952 31.823 0.000 0.000 0.657 131 V HN 0.742 nan 8.190 nan 0.000 0.455 132 N N -0.116 118.594 118.700 0.018 0.000 2.244 132 N HA -0.085 4.655 4.740 0.000 0.000 0.183 132 N C 1.685 177.240 175.510 0.074 0.000 1.016 132 N CA 1.307 54.377 53.050 0.034 0.000 0.866 132 N CB -0.027 38.480 38.487 0.034 0.000 0.980 132 N HN 0.478 nan 8.380 nan 0.000 0.430 133 L N 0.396 121.678 121.223 0.099 0.000 2.313 133 L HA 0.081 4.421 4.340 0.000 0.000 0.214 133 L C 2.540 179.538 176.870 0.214 0.000 1.119 133 L CA 0.511 55.482 54.840 0.219 0.000 0.809 133 L CB -0.329 41.926 42.059 0.327 0.000 0.933 133 L HN 0.046 nan 8.230 nan 0.000 0.449 134 A N 0.754 123.553 122.820 -0.035 0.000 1.940 134 A HA -0.161 4.159 4.320 0.000 0.000 0.219 134 A C 1.321 178.667 177.584 -0.396 0.000 1.176 134 A CA 1.199 52.904 52.037 -0.553 0.000 0.631 134 A CB -0.362 18.323 19.000 -0.526 0.000 0.814 134 A HN 0.388 nan 8.150 nan 0.000 0.446 135 K N 1.394 121.732 120.400 -0.104 0.000 2.333 135 K HA 0.339 4.659 4.320 0.000 0.000 0.241 135 K C -0.703 175.975 176.600 0.131 0.000 1.193 135 K CA 0.363 56.645 56.287 -0.008 0.000 1.142 135 K CB -0.146 32.354 32.500 -0.000 0.000 1.731 135 K HN 0.425 nan 8.250 nan 0.000 0.344 136 S N -0.209 115.618 115.700 0.212 0.000 2.552 136 S HA 0.319 4.790 4.470 0.000 0.000 0.272 136 S C 0.668 175.467 174.600 0.332 0.000 1.150 136 S CA -1.174 57.225 58.200 0.331 0.000 0.849 136 S CB 1.572 65.107 63.200 0.559 0.000 1.113 136 S HN 0.301 nan 8.310 nan 0.000 0.458 137 R N 0.304 120.982 120.500 0.297 0.000 2.091 137 R HA -0.106 4.234 4.340 0.000 0.000 0.238 137 R C 1.772 178.254 176.300 0.302 0.000 1.136 137 R CA 1.887 58.134 56.100 0.245 0.000 0.959 137 R CB -1.172 29.246 30.300 0.196 0.000 0.856 137 R HN 0.838 nan 8.270 nan 0.000 0.437 138 W N 1.508 122.942 121.300 0.223 0.000 2.311 138 W HA -0.325 4.335 4.660 0.000 0.000 0.326 138 W C 2.231 178.855 176.519 0.175 0.000 1.239 138 W CA 1.550 59.022 57.345 0.213 0.000 1.258 138 W CB -1.276 28.362 29.460 0.297 0.000 1.165 138 W HN 0.160 nan 8.180 nan 0.000 0.466 139 Y N 1.529 121.758 120.300 -0.118 0.000 2.102 139 Y HA -0.367 4.183 4.550 0.000 0.000 0.280 139 Y C 2.242 178.006 175.900 -0.228 0.000 1.178 139 Y CA 2.876 60.734 58.100 -0.403 0.000 1.146 139 Y CB -1.119 37.237 38.460 -0.173 0.000 0.968 139 Y HN 0.124 nan 8.280 nan 0.000 0.504 140 N N -1.034 117.745 118.700 0.132 0.000 2.457 140 N HA -0.123 4.617 4.740 0.000 0.000 0.180 140 N C 1.460 176.964 175.510 -0.010 0.000 1.050 140 N CA 0.717 53.810 53.050 0.072 0.000 0.906 140 N CB 0.096 38.663 38.487 0.134 0.000 0.968 140 N HN 0.405 nan 8.380 nan 0.000 0.445 141 Q N -0.907 118.888 119.800 -0.008 0.000 2.204 141 Q HA 0.079 4.419 4.340 0.000 0.000 0.198 141 Q C 0.397 176.372 176.000 -0.042 0.000 0.946 141 Q CA 0.948 56.759 55.803 0.012 0.000 0.859 141 Q CB 0.176 28.970 28.738 0.093 0.000 0.946 141 Q HN 0.318 nan 8.270 nan 0.000 0.474 142 T N -1.544 112.931 114.554 -0.132 0.000 3.542 142 T HA 0.273 4.623 4.350 0.000 0.000 0.276 142 T C -2.355 172.134 174.700 -0.351 0.000 1.412 142 T CA -1.413 60.595 62.100 -0.153 0.000 1.664 142 T CB 1.305 70.150 68.868 -0.039 0.000 0.863 142 T HN -0.126 nan 8.240 nan 0.000 0.661 143 P HA -0.154 nan 4.420 nan 0.000 0.215 143 P C 1.480 178.487 177.300 -0.487 0.000 1.157 143 P CA 1.192 63.930 63.100 -0.603 0.000 0.874 143 P CB 0.148 31.606 31.700 -0.403 0.000 0.790 144 N N -0.317 118.210 118.700 -0.289 0.000 2.104 144 N HA -0.188 4.552 4.740 0.000 0.000 0.190 144 N C 2.022 177.408 175.510 -0.208 0.000 1.024 144 N CA 1.237 54.157 53.050 -0.215 0.000 0.853 144 N CB -0.529 37.874 38.487 -0.140 0.000 1.008 144 N HN 0.195 nan 8.380 nan 0.000 0.424 145 R N 0.912 121.308 120.500 -0.174 0.000 2.062 145 R HA 0.012 4.352 4.340 0.000 0.000 0.231 145 R C 2.249 178.473 176.300 -0.126 0.000 1.136 145 R CA 1.448 57.504 56.100 -0.074 0.000 0.948 145 R CB -0.428 29.887 30.300 0.025 0.000 0.845 145 R HN 0.131 nan 8.270 nan 0.000 0.430 146 A N 1.105 123.684 122.820 -0.402 0.000 1.903 146 A HA -0.287 4.033 4.320 0.000 0.000 0.219 146 A C 2.075 179.435 177.584 -0.374 0.000 1.191 146 A CA 2.225 53.795 52.037 -0.778 0.000 0.638 146 A CB -0.564 17.542 19.000 -1.489 0.000 0.823 146 A HN 0.383 nan 8.150 nan 0.000 0.451 147 K N -0.579 119.603 120.400 -0.363 0.000 2.032 147 K HA -0.142 4.178 4.320 0.000 0.000 0.209 147 K C 2.309 178.859 176.600 -0.083 0.000 1.048 147 K CA 1.850 58.048 56.287 -0.148 0.000 0.927 147 K CB -0.213 32.189 32.500 -0.163 0.000 0.712 147 K HN 0.522 nan 8.250 nan 0.000 0.441 148 R N 0.013 120.425 120.500 -0.145 0.000 2.073 148 R HA -0.092 4.248 4.340 0.000 0.000 0.234 148 R C 2.292 178.585 176.300 -0.012 0.000 1.134 148 R CA 1.408 57.395 56.100 -0.187 0.000 0.952 148 R CB -0.711 29.296 30.300 -0.488 0.000 0.850 148 R HN 0.006 nan 8.270 nan 0.000 0.433 149 V N 1.734 121.708 119.914 0.099 0.000 2.343 149 V HA -0.247 3.873 4.120 0.000 0.000 0.247 149 V C 2.368 178.538 176.094 0.126 0.000 1.051 149 V CA 1.498 63.885 62.300 0.145 0.000 1.036 149 V CB -0.411 31.617 31.823 0.342 0.000 0.654 149 V HN 0.332 nan 8.190 nan 0.000 0.451 150 I N -0.014 120.703 120.570 0.244 0.000 2.142 150 I HA -0.255 3.915 4.170 0.000 0.000 0.240 150 I C 2.469 178.709 176.117 0.205 0.000 1.078 150 I CA 2.201 63.692 61.300 0.318 0.000 1.343 150 I CB -0.623 37.534 38.000 0.262 0.000 1.046 150 I HN 0.351 nan 8.210 nan 0.000 0.405 151 T N 0.188 114.800 114.554 0.097 0.000 2.833 151 T HA -0.147 4.203 4.350 0.000 0.000 0.269 151 T C 1.717 176.420 174.700 0.005 0.000 1.054 151 T CA 1.797 63.925 62.100 0.046 0.000 1.135 151 T CB -0.273 68.591 68.868 -0.006 0.000 0.869 151 T HN 0.393 nan 8.240 nan 0.000 0.466 152 T N 1.516 116.047 114.554 -0.039 0.000 2.821 152 T HA -0.002 4.348 4.350 0.000 0.000 0.267 152 T C 1.489 176.070 174.700 -0.198 0.000 1.046 152 T CA 0.846 62.844 62.100 -0.170 0.000 1.139 152 T CB -0.401 68.331 68.868 -0.226 0.000 0.871 152 T HN 0.286 nan 8.240 nan 0.000 0.454 153 F N 0.637 120.553 119.950 -0.057 0.000 2.234 153 F HA -0.020 4.507 4.527 -0.000 0.000 0.299 153 F C 2.708 178.463 175.800 -0.074 0.000 1.087 153 F CA -0.193 57.762 58.000 -0.075 0.000 1.340 153 F CB -0.934 38.100 39.000 0.056 0.000 1.031 153 F HN 0.254 nan 8.300 nan 0.000 0.500 154 c N -0.266 118.441 118.600 0.178 0.000 2.518 154 c HA -0.116 4.454 4.570 0.000 0.000 0.279 154 c C 3.109 177.206 174.090 0.013 0.000 1.279 154 c CA 1.874 58.292 56.329 0.149 0.000 1.703 154 c CB -1.256 41.334 42.510 0.134 0.000 2.072 154 c HN 0.600 nan 8.230 nan 0.000 0.487 155 T N -2.371 112.152 114.554 -0.052 0.000 2.937 155 T HA 0.203 4.553 4.350 0.000 0.000 0.260 155 T C 1.516 176.097 174.700 -0.200 0.000 1.051 155 T CA 1.817 63.861 62.100 -0.093 0.000 1.141 155 T CB -0.600 68.229 68.868 -0.064 0.000 0.879 155 T HN 1.552 nan 8.240 nan 0.000 0.459 156 G N 1.565 110.188 108.800 -0.296 0.000 2.176 156 G HA2 -0.167 3.793 3.960 0.000 0.000 0.252 156 G HA3 -0.167 3.793 3.960 0.000 0.000 0.252 156 G C 0.229 174.906 174.900 -0.371 0.000 1.024 156 G CA 0.894 45.750 45.100 -0.406 0.000 0.755 156 G HN 1.323 nan 8.290 nan 0.000 0.507 157 T N -4.885 109.464 114.554 -0.342 0.000 2.831 157 T HA 0.609 4.959 4.350 0.000 0.000 0.287 157 T C 0.328 174.810 174.700 -0.363 0.000 1.070 157 T CA -0.415 61.508 62.100 -0.296 0.000 1.010 157 T CB 1.252 70.060 68.868 -0.101 0.000 1.264 157 T HN 0.325 nan 8.240 nan 0.000 0.532 158 W N 0.231 121.537 121.300 0.010 0.000 3.330 158 W HA 0.289 4.949 4.660 0.000 0.000 0.348 158 W C 1.193 177.764 176.519 0.087 0.000 1.205 158 W CA -0.480 56.906 57.345 0.069 0.000 1.841 158 W CB -0.115 29.369 29.460 0.041 0.000 1.084 158 W HN 0.721 nan 8.180 nan 0.000 0.665 159 D N 1.148 121.651 120.400 0.171 0.000 2.200 159 D HA -0.275 4.365 4.640 0.000 0.000 0.192 159 D C 2.156 178.497 176.300 0.069 0.000 1.008 159 D CA 2.160 56.219 54.000 0.097 0.000 0.872 159 D CB -0.490 40.330 40.800 0.033 0.000 0.923 159 D HN 0.226 nan 8.370 nan 0.000 0.447 160 A N -0.955 121.890 122.820 0.042 0.000 2.168 160 A HA -0.110 4.210 4.320 0.000 0.000 0.215 160 A C 1.431 178.863 177.584 -0.254 0.000 1.152 160 A CA 0.700 52.662 52.037 -0.124 0.000 0.716 160 A CB -0.425 18.441 19.000 -0.224 0.000 0.794 160 A HN 0.293 nan 8.150 nan 0.000 0.465 161 Y N -0.169 120.181 120.300 0.084 0.000 2.481 161 Y HA 0.190 4.740 4.550 0.000 0.000 0.258 161 Y C 1.223 177.131 175.900 0.013 0.000 1.103 161 Y CA -0.277 57.855 58.100 0.054 0.000 1.287 161 Y CB 0.179 38.694 38.460 0.092 0.000 1.108 161 Y HN 0.078 nan 8.280 nan 0.000 0.529 162 K N 0.000 120.481 120.400 0.134 0.000 2.780 162 K HA 0.000 4.320 4.320 0.000 0.000 0.191 162 K CA 0.000 56.326 56.287 0.065 0.000 0.838 162 K CB 0.000 32.535 32.500 0.058 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543