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 2ost_1_C DATA FIRST_RESID 0 DATA SEQUENCE MGSTKLKGDI AQQAAIMRAL KMGWGVLKPL GDRLSYDLVF DVEGILLKVQ DATA SEQUENCE VKSSWKSEKT GNYVVDNRRT RXXXXXXXXX XXXGNDFDFA VAYVEELELF DATA SEQUENCE YVFPVDVFIS YGSEIHLVET DKRQRKPRSF GYREAWHLIL QKGAAQKETS 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.318 176.300 0.030 0.000 1.140 0 M CA 0.000 55.315 55.300 0.024 0.000 0.988 0 M CB 0.000 32.614 32.600 0.023 0.000 1.302 1 G N 1.390 110.212 108.800 0.035 0.000 3.025 1 G HA2 0.510 4.470 3.960 0.000 0.000 0.305 1 G HA3 0.510 4.470 3.960 0.000 0.000 0.305 1 G C -0.808 174.124 174.900 0.054 0.000 1.568 1 G CA 0.147 45.273 45.100 0.043 0.000 0.916 1 G HN 0.236 nan 8.290 nan 0.000 0.502 2 S N 0.464 116.196 115.700 0.055 0.000 2.623 2 S HA 0.515 4.985 4.470 0.000 0.000 0.278 2 S C 2.103 176.756 174.600 0.089 0.000 1.148 2 S CA 0.345 58.585 58.200 0.066 0.000 1.028 2 S CB 0.692 63.925 63.200 0.054 0.000 1.145 2 S HN 0.355 nan 8.310 nan 0.000 0.523 3 T N 1.888 116.507 114.554 0.108 0.000 2.833 3 T HA -0.029 4.321 4.350 0.000 0.000 0.269 3 T C 2.173 176.942 174.700 0.115 0.000 1.054 3 T CA 1.829 64.019 62.100 0.150 0.000 1.135 3 T CB -0.794 68.187 68.868 0.188 0.000 0.869 3 T HN 0.691 nan 8.240 nan 0.000 0.466 4 K N 0.917 121.368 120.400 0.085 0.000 2.209 4 K HA 0.184 4.505 4.320 0.000 0.000 0.204 4 K C 2.068 178.703 176.600 0.057 0.000 1.048 4 K CA 1.173 57.499 56.287 0.065 0.000 0.940 4 K CB -0.946 31.584 32.500 0.051 0.000 0.729 4 K HN 0.478 nan 8.250 nan 0.000 0.451 5 L N -0.776 120.484 121.223 0.061 0.000 2.298 5 L HA 0.159 4.499 4.340 0.000 0.000 0.209 5 L C 2.635 179.543 176.870 0.063 0.000 1.084 5 L CA 1.051 55.924 54.840 0.055 0.000 0.816 5 L CB 0.175 42.264 42.059 0.050 0.000 0.967 5 L HN 0.361 nan 8.230 nan 0.000 0.460 6 K N -0.371 120.077 120.400 0.079 0.000 2.057 6 K HA -0.122 4.198 4.320 0.000 0.000 0.207 6 K C 1.888 178.532 176.600 0.074 0.000 1.049 6 K CA 1.486 57.825 56.287 0.087 0.000 0.931 6 K CB -0.413 32.152 32.500 0.109 0.000 0.714 6 K HN 0.406 nan 8.250 nan 0.000 0.440 7 G N 0.556 109.393 108.800 0.062 0.000 2.422 7 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 7 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 7 G C 1.041 175.965 174.900 0.040 0.000 1.140 7 G CA 0.870 45.996 45.100 0.044 0.000 0.775 7 G HN 0.302 nan 8.290 nan 0.000 0.545 8 D N 0.767 121.192 120.400 0.041 0.000 2.117 8 D HA -0.078 4.562 4.640 0.000 0.000 0.197 8 D C 2.598 178.911 176.300 0.022 0.000 0.987 8 D CA 0.579 54.597 54.000 0.031 0.000 0.829 8 D CB -0.125 40.694 40.800 0.031 0.000 0.961 8 D HN 0.385 nan 8.370 nan 0.000 0.460 9 I N 1.202 121.789 120.570 0.029 0.000 2.179 9 I HA -0.246 3.924 4.170 0.000 0.000 0.242 9 I C 2.569 178.643 176.117 -0.071 0.000 1.088 9 I CA 1.061 62.367 61.300 0.009 0.000 1.357 9 I CB -0.340 37.699 38.000 0.064 0.000 1.051 9 I HN -0.098 nan 8.210 nan 0.000 0.409 10 A N 0.294 123.093 122.820 -0.035 0.000 1.917 10 A HA -0.331 3.989 4.320 0.000 0.000 0.219 10 A C 2.339 179.922 177.584 -0.003 0.000 1.182 10 A CA 2.271 54.249 52.037 -0.098 0.000 0.633 10 A CB -0.830 18.225 19.000 0.091 0.000 0.819 10 A HN 0.536 nan 8.150 nan 0.000 0.448 11 Q N -1.532 118.283 119.800 0.024 0.000 2.050 11 Q HA -0.266 4.074 4.340 0.000 0.000 0.202 11 Q C 2.274 178.297 176.000 0.038 0.000 0.980 11 Q CA 1.907 57.737 55.803 0.044 0.000 0.840 11 Q CB -0.165 28.592 28.738 0.033 0.000 0.898 11 Q HN 0.597 nan 8.270 nan 0.000 0.424 12 Q N -0.126 119.676 119.800 0.004 0.000 2.124 12 Q HA -0.067 4.273 4.340 0.000 0.000 0.202 12 Q C 1.797 177.781 176.000 -0.027 0.000 0.977 12 Q CA 1.597 57.395 55.803 -0.008 0.000 0.850 12 Q CB -0.474 28.256 28.738 -0.015 0.000 0.901 12 Q HN 0.514 nan 8.270 nan 0.000 0.429 13 A N 0.158 122.934 122.820 -0.072 0.000 1.877 13 A HA -0.124 4.196 4.320 0.000 0.000 0.216 13 A C 2.234 179.881 177.584 0.105 0.000 1.186 13 A CA 1.928 53.929 52.037 -0.059 0.000 0.620 13 A CB -1.032 17.653 19.000 -0.524 0.000 0.822 13 A HN 0.395 nan 8.150 nan 0.000 0.443 14 A N -0.072 122.817 122.820 0.115 0.000 1.902 14 A HA -0.109 4.211 4.320 0.000 0.000 0.217 14 A C 2.116 179.676 177.584 -0.040 0.000 1.181 14 A CA 1.589 53.579 52.037 -0.078 0.000 0.623 14 A CB -0.675 18.336 19.000 0.019 0.000 0.818 14 A HN 0.504 nan 8.150 nan 0.000 0.443 15 I N -1.326 119.255 120.570 0.019 0.000 2.163 15 I HA -0.315 3.855 4.170 0.000 0.000 0.243 15 I C 2.647 178.671 176.117 -0.156 0.000 1.085 15 I CA 1.968 63.251 61.300 -0.028 0.000 1.347 15 I CB -0.292 37.721 38.000 0.022 0.000 1.044 15 I HN 0.430 nan 8.210 nan 0.000 0.408 16 M N 0.730 120.249 119.600 -0.135 0.000 2.065 16 M HA -0.186 4.294 4.480 0.000 0.000 0.259 16 M C 2.324 178.442 176.300 -0.303 0.000 1.069 16 M CA 1.839 57.035 55.300 -0.173 0.000 1.110 16 M CB -0.501 32.030 32.600 -0.115 0.000 1.328 16 M HN -0.018 nan 8.290 nan 0.000 0.405 17 R N 0.163 120.433 120.500 -0.384 0.000 2.091 17 R HA -0.092 4.248 4.340 0.000 0.000 0.238 17 R C 2.219 177.999 176.300 -0.867 0.000 1.136 17 R CA 1.754 57.435 56.100 -0.697 0.000 0.959 17 R CB -1.617 28.073 30.300 -1.015 0.000 0.856 17 R HN 0.585 nan 8.270 nan 0.000 0.437 18 A N 1.012 123.365 122.820 -0.777 0.000 1.933 18 A HA -0.097 4.223 4.320 0.000 0.000 0.218 18 A C 2.394 179.631 177.584 -0.579 0.000 1.175 18 A CA 1.060 52.621 52.037 -0.793 0.000 0.628 18 A CB -0.468 17.876 19.000 -1.093 0.000 0.814 18 A HN 0.192 nan 8.150 nan 0.000 0.444 19 L N -1.143 119.828 121.223 -0.420 0.000 2.109 19 L HA -0.130 4.210 4.340 0.000 0.000 0.207 19 L C 2.573 179.239 176.870 -0.341 0.000 1.086 19 L CA 1.667 56.332 54.840 -0.292 0.000 0.760 19 L CB -0.321 41.619 42.059 -0.198 0.000 0.910 19 L HN 0.373 nan 8.230 nan 0.000 0.437 20 K N -0.143 120.012 120.400 -0.407 0.000 2.097 20 K HA -0.148 4.172 4.320 0.000 0.000 0.206 20 K C 2.003 178.304 176.600 -0.499 0.000 1.049 20 K CA 1.191 57.239 56.287 -0.397 0.000 0.933 20 K CB 0.086 32.345 32.500 -0.403 0.000 0.717 20 K HN 0.146 nan 8.250 nan 0.000 0.442 21 M N -0.562 118.581 119.600 -0.762 0.000 2.686 21 M HA 0.041 4.521 4.480 0.000 0.000 0.246 21 M C 1.213 177.010 176.300 -0.839 0.000 1.096 21 M CA 1.273 55.943 55.300 -1.050 0.000 1.076 21 M CB -0.100 31.255 32.600 -2.075 0.000 1.504 21 M HN 0.521 nan 8.290 nan 0.000 0.524 22 G N -0.508 107.994 108.800 -0.496 0.000 2.179 22 G HA2 -0.202 3.758 3.960 0.000 0.000 0.260 22 G HA3 -0.202 3.758 3.960 0.000 0.000 0.260 22 G C -0.196 174.678 174.900 -0.044 0.000 0.977 22 G CA -0.079 44.886 45.100 -0.224 0.000 0.641 22 G HN 0.407 nan 8.290 nan 0.000 0.533 23 W N 0.789 121.998 121.300 -0.153 0.000 2.093 23 W HA 0.623 5.284 4.660 0.000 0.000 0.352 23 W C 1.071 177.524 176.519 -0.109 0.000 1.294 23 W CA -0.458 56.811 57.345 -0.127 0.000 1.290 23 W CB -0.219 29.137 29.460 -0.173 0.000 1.149 23 W HN 0.420 nan 8.180 nan 0.000 0.606 24 G N -0.027 108.890 108.800 0.195 0.000 2.504 24 G HA2 0.478 4.438 3.960 0.000 0.000 0.288 24 G HA3 0.478 4.438 3.960 0.000 0.000 0.288 24 G C -1.346 173.649 174.900 0.159 0.000 1.182 24 G CA -0.555 44.617 45.100 0.119 0.000 0.894 24 G HN 0.473 nan 8.290 nan 0.000 0.521 25 V N 2.032 122.031 119.914 0.142 0.000 2.612 25 V HA 0.548 4.668 4.120 0.000 0.000 0.301 25 V C -1.281 174.909 176.094 0.159 0.000 1.059 25 V CA -0.972 61.462 62.300 0.224 0.000 0.886 25 V CB 1.474 33.423 31.823 0.211 0.000 1.007 25 V HN 0.549 nan 8.190 nan 0.000 0.426 26 L N 5.832 127.153 121.223 0.164 0.000 2.317 26 L HA 0.736 5.076 4.340 0.000 0.000 0.281 26 L C 0.304 177.243 176.870 0.115 0.000 1.024 26 L CA -0.384 54.524 54.840 0.114 0.000 0.810 26 L CB 1.333 43.450 42.059 0.097 0.000 1.240 26 L HN 0.863 nan 8.230 nan 0.000 0.427 27 K N 4.053 124.506 120.400 0.088 0.000 2.323 27 K HA 0.770 5.090 4.320 0.000 0.000 0.259 27 K C -2.391 174.242 176.600 0.054 0.000 0.947 27 K CA -1.348 54.982 56.287 0.072 0.000 0.819 27 K CB 0.875 33.408 32.500 0.055 0.000 1.109 27 K HN 0.561 nan 8.250 nan 0.000 0.429 28 P HA 0.449 nan 4.420 nan 0.000 0.276 28 P C -0.989 176.302 177.300 -0.015 0.000 1.252 28 P CA -0.676 62.425 63.100 0.000 0.000 0.802 28 P CB 0.569 32.218 31.700 -0.084 0.000 1.035 29 L N 0.922 122.134 121.223 -0.019 0.000 2.276 29 L HA 0.533 4.873 4.340 0.000 0.000 0.286 29 L C 1.174 178.025 176.870 -0.033 0.000 1.061 29 L CA 0.980 55.810 54.840 -0.017 0.000 0.807 29 L CB 0.106 42.161 42.059 -0.008 0.000 1.177 29 L HN 0.912 nan 8.230 nan 0.000 0.429 30 G N 2.821 111.604 108.800 -0.027 0.000 2.860 30 G HA2 -0.197 3.763 3.960 0.000 0.000 0.553 30 G HA3 -0.197 3.763 3.960 0.000 0.000 0.553 30 G C -0.112 174.757 174.900 -0.051 0.000 1.439 30 G CA -0.020 45.061 45.100 -0.031 0.000 0.879 30 G HN 0.864 nan 8.290 nan 0.000 0.545 31 D N -0.869 119.505 120.400 -0.044 0.000 2.559 31 D HA 0.078 4.718 4.640 0.000 0.000 0.234 31 D C 1.661 177.926 176.300 -0.059 0.000 1.226 31 D CA 0.148 54.115 54.000 -0.055 0.000 0.830 31 D CB -0.139 40.642 40.800 -0.031 0.000 1.028 31 D HN 0.832 nan 8.370 nan 0.000 0.492 32 R N -0.387 120.074 120.500 -0.065 0.000 2.240 32 R HA 0.192 4.532 4.340 0.000 0.000 0.203 32 R C 0.811 177.060 176.300 -0.086 0.000 1.011 32 R CA -0.163 55.904 56.100 -0.056 0.000 1.007 32 R CB -0.118 30.158 30.300 -0.040 0.000 0.911 32 R HN 0.071 nan 8.270 nan 0.000 0.468 33 L N 1.824 122.950 121.223 -0.161 0.000 2.439 33 L HA 0.092 4.432 4.340 0.000 0.000 0.261 33 L C 1.486 178.210 176.870 -0.243 0.000 1.153 33 L CA -0.182 54.496 54.840 -0.270 0.000 0.808 33 L CB 1.500 43.234 42.059 -0.542 0.000 1.126 33 L HN 0.222 nan 8.230 nan 0.000 0.460 34 S N -0.103 115.498 115.700 -0.165 0.000 2.522 34 S HA -0.023 4.447 4.470 0.000 0.000 0.227 34 S C -0.027 174.666 174.600 0.156 0.000 0.986 34 S CA 0.025 58.265 58.200 0.065 0.000 0.929 34 S CB -0.330 62.991 63.200 0.202 0.000 0.769 34 S HN 0.484 nan 8.310 nan 0.000 0.529 35 Y N -1.253 119.077 120.300 0.050 0.000 2.499 35 Y HA 0.765 5.315 4.550 0.000 0.000 0.347 35 Y C -0.004 175.856 175.900 -0.066 0.000 0.987 35 Y CA -1.488 56.595 58.100 -0.029 0.000 1.044 35 Y CB 0.760 39.210 38.460 -0.016 0.000 1.245 35 Y HN -0.239 nan 8.280 nan 0.000 0.461 36 D N 1.302 121.707 120.400 0.007 0.000 2.216 36 D HA 0.103 4.743 4.640 0.000 0.000 0.208 36 D C -0.097 176.220 176.300 0.028 0.000 0.960 36 D CA 1.331 55.313 54.000 -0.029 0.000 0.861 36 D CB 0.453 41.223 40.800 -0.050 0.000 0.985 36 D HN 0.332 nan 8.370 nan 0.000 0.493 37 L N -0.404 120.839 121.223 0.033 0.000 2.327 37 L HA 0.496 4.837 4.340 0.000 0.000 0.258 37 L C -0.987 175.833 176.870 -0.083 0.000 1.024 37 L CA -1.336 53.502 54.840 -0.003 0.000 0.825 37 L CB 2.480 44.491 42.059 -0.080 0.000 1.386 37 L HN -0.212 nan 8.230 nan 0.000 0.417 38 V N 1.064 120.932 119.914 -0.077 0.000 2.623 38 V HA 0.639 4.759 4.120 0.000 0.000 0.304 38 V C -1.554 174.559 176.094 0.032 0.000 1.054 38 V CA -0.397 61.800 62.300 -0.172 0.000 0.882 38 V CB 1.652 33.406 31.823 -0.115 0.000 1.002 38 V HN 0.423 nan 8.190 nan 0.000 0.424 39 F N 4.178 124.105 119.950 -0.038 0.000 2.408 39 F HA 0.500 5.027 4.527 0.000 0.000 0.344 39 F C 0.544 176.274 175.800 -0.118 0.000 1.112 39 F CA -1.208 56.769 58.000 -0.039 0.000 1.096 39 F CB 1.278 40.249 39.000 -0.049 0.000 1.129 39 F HN 0.581 nan 8.300 nan 0.000 0.486 40 D N 3.444 123.924 120.400 0.134 0.000 2.468 40 D HA 0.168 4.808 4.640 0.000 0.000 0.218 40 D C -0.701 175.547 176.300 -0.087 0.000 1.155 40 D CA -0.047 53.962 54.000 0.014 0.000 0.924 40 D CB 0.541 41.370 40.800 0.049 0.000 1.029 40 D HN 0.183 nan 8.370 nan 0.000 0.515 41 V N 4.938 124.669 119.914 -0.305 0.000 2.313 41 V HA 0.056 4.176 4.120 0.000 0.000 0.252 41 V C 0.718 176.690 176.094 -0.204 0.000 1.112 41 V CA -0.360 61.601 62.300 -0.565 0.000 0.984 41 V CB -0.509 30.779 31.823 -0.892 0.000 1.157 41 V HN 0.605 nan 8.190 nan 0.000 0.493 42 E N 3.743 123.913 120.200 -0.051 0.000 2.297 42 E HA -0.307 4.043 4.350 0.000 0.000 0.228 42 E C 1.303 177.895 176.600 -0.014 0.000 1.213 42 E CA 0.477 56.880 56.400 0.005 0.000 0.712 42 E CB -1.376 28.338 29.700 0.023 0.000 1.202 42 E HN 1.244 nan 8.360 nan 0.000 0.376 43 G N -0.786 108.003 108.800 -0.018 0.000 2.399 43 G HA2 -0.307 3.653 3.960 0.000 0.000 0.216 43 G HA3 -0.307 3.653 3.960 0.000 0.000 0.216 43 G C 0.257 175.138 174.900 -0.031 0.000 1.096 43 G CA -0.142 44.949 45.100 -0.016 0.000 0.650 43 G HN 0.214 nan 8.290 nan 0.000 0.512 44 I N 2.976 123.514 120.570 -0.054 0.000 2.471 44 I HA 0.412 4.582 4.170 0.000 0.000 0.286 44 I C 0.697 176.766 176.117 -0.080 0.000 1.079 44 I CA -0.082 61.180 61.300 -0.063 0.000 1.398 44 I CB 1.116 39.076 38.000 -0.067 0.000 1.403 44 I HN 0.187 nan 8.210 nan 0.000 0.530 45 L N 7.143 128.328 121.223 -0.064 0.000 2.265 45 L HA 0.426 4.766 4.340 0.000 0.000 0.288 45 L C -0.754 176.056 176.870 -0.101 0.000 1.058 45 L CA -0.634 54.162 54.840 -0.072 0.000 0.809 45 L CB 0.582 42.606 42.059 -0.059 0.000 1.179 45 L HN 0.310 nan 8.230 nan 0.000 0.429 46 L N 4.191 125.344 121.223 -0.116 0.000 2.356 46 L HA 0.404 4.744 4.340 0.000 0.000 0.277 46 L C -0.063 176.674 176.870 -0.222 0.000 0.996 46 L CA -0.510 54.261 54.840 -0.116 0.000 0.822 46 L CB 1.724 43.760 42.059 -0.039 0.000 1.256 46 L HN 0.434 nan 8.230 nan 0.000 0.413 47 K N 2.118 122.353 120.400 -0.275 0.000 2.368 47 K HA 0.529 4.849 4.320 0.000 0.000 0.282 47 K C -0.677 175.779 176.600 -0.240 0.000 1.035 47 K CA -0.181 55.846 56.287 -0.434 0.000 0.973 47 K CB 1.517 33.655 32.500 -0.604 0.000 0.957 47 K HN 0.358 nan 8.250 nan 0.000 0.474 48 V N 2.999 122.726 119.914 -0.311 0.000 2.623 48 V HA 0.237 4.357 4.120 0.000 0.000 0.304 48 V C -1.596 174.289 176.094 -0.349 0.000 1.054 48 V CA -0.662 61.419 62.300 -0.365 0.000 0.882 48 V CB 1.885 33.335 31.823 -0.622 0.000 1.002 48 V HN 0.785 nan 8.190 nan 0.000 0.424 49 Q N 4.872 124.327 119.800 -0.576 0.000 2.257 49 Q HA 0.642 4.982 4.340 0.000 0.000 0.255 49 Q C -1.318 174.435 176.000 -0.412 0.000 0.920 49 Q CA -0.272 55.192 55.803 -0.565 0.000 0.927 49 Q CB 1.887 29.985 28.738 -1.067 0.000 1.229 49 Q HN 0.721 nan 8.270 nan 0.000 0.433 50 V N 4.316 124.098 119.914 -0.219 0.000 2.481 50 V HA 0.555 4.675 4.120 0.000 0.000 0.286 50 V C -0.325 175.728 176.094 -0.068 0.000 1.042 50 V CA -0.633 61.608 62.300 -0.098 0.000 0.928 50 V CB 1.388 33.204 31.823 -0.011 0.000 0.986 50 V HN 0.704 nan 8.190 nan 0.000 0.462 51 K N 2.226 122.620 120.400 -0.010 0.000 2.464 51 K HA 0.662 4.982 4.320 0.000 0.000 0.253 51 K C -0.570 176.037 176.600 0.011 0.000 0.933 51 K CA -0.287 55.993 56.287 -0.011 0.000 0.801 51 K CB 2.250 34.755 32.500 0.009 0.000 1.271 51 K HN 0.863 nan 8.250 nan 0.000 0.430 52 S N 0.015 115.644 115.700 -0.118 0.000 2.537 52 S HA 0.701 5.171 4.470 0.000 0.000 0.301 52 S C -0.328 173.993 174.600 -0.465 0.000 1.092 52 S CA -0.852 57.244 58.200 -0.174 0.000 1.048 52 S CB 1.420 64.541 63.200 -0.132 0.000 1.053 52 S HN 0.522 nan 8.310 nan 0.000 0.501 53 S N 0.550 116.021 115.700 -0.382 0.000 2.651 53 S HA 0.805 5.275 4.470 0.000 0.000 0.291 53 S C -1.053 173.340 174.600 -0.345 0.000 1.141 53 S CA -0.969 56.956 58.200 -0.458 0.000 1.027 53 S CB 0.038 63.121 63.200 -0.195 0.000 1.043 53 S HN 0.875 nan 8.310 nan 0.000 0.530 54 W N 0.278 121.634 121.300 0.092 0.000 2.689 54 W HA 0.646 5.306 4.660 0.000 0.000 0.340 54 W C 1.002 177.603 176.519 0.138 0.000 1.060 54 W CA -1.494 55.912 57.345 0.102 0.000 1.218 54 W CB 1.157 30.644 29.460 0.045 0.000 1.410 54 W HN 0.722 nan 8.180 nan 0.000 0.528 55 K N 1.705 122.313 120.400 0.347 0.000 2.148 55 K HA -0.077 4.243 4.320 0.000 0.000 0.204 55 K C 0.335 176.897 176.600 -0.064 0.000 1.050 55 K CA 1.616 57.950 56.287 0.078 0.000 0.942 55 K CB -0.181 32.348 32.500 0.049 0.000 0.724 55 K HN 0.747 nan 8.250 nan 0.000 0.446 56 S N 0.152 115.868 115.700 0.027 0.000 3.282 56 S HA -0.189 4.281 4.470 0.000 0.000 0.856 56 S C 0.125 174.697 174.600 -0.046 0.000 1.110 56 S CA 0.692 58.883 58.200 -0.014 0.000 1.106 56 S CB -0.699 62.495 63.200 -0.010 0.000 0.770 56 S HN 0.656 nan 8.310 nan 0.000 0.262 57 E N 1.839 122.018 120.200 -0.034 0.000 3.574 57 E HA -0.318 4.032 4.350 0.000 0.000 0.379 57 E C 1.319 177.900 176.600 -0.031 0.000 1.582 57 E CA 2.159 58.543 56.400 -0.027 0.000 1.849 57 E CB -0.773 28.920 29.700 -0.012 0.000 1.717 57 E HN 0.794 nan 8.360 nan 0.000 0.433 58 K N -1.415 118.969 120.400 -0.026 0.000 1.965 58 K HA -0.104 4.216 4.320 0.000 0.000 0.218 58 K C 2.080 178.651 176.600 -0.049 0.000 1.048 58 K CA 2.272 58.542 56.287 -0.028 0.000 0.960 58 K CB -0.640 31.849 32.500 -0.018 0.000 0.732 58 K HN 0.571 nan 8.250 nan 0.000 0.444 59 T N -3.006 111.506 114.554 -0.070 0.000 3.123 59 T HA 0.215 4.565 4.350 0.000 0.000 0.266 59 T C 0.596 175.260 174.700 -0.060 0.000 0.873 59 T CA 1.084 63.154 62.100 -0.049 0.000 0.854 59 T CB 0.400 69.248 68.868 -0.034 0.000 1.254 59 T HN 0.494 nan 8.240 nan 0.000 0.570 60 G N 2.406 111.138 108.800 -0.113 0.000 2.157 60 G HA2 -0.166 3.794 3.960 0.000 0.000 0.239 60 G HA3 -0.166 3.794 3.960 0.000 0.000 0.239 60 G C -0.255 174.548 174.900 -0.162 0.000 0.982 60 G CA 0.201 45.235 45.100 -0.110 0.000 0.650 60 G HN 0.997 nan 8.290 nan 0.000 0.527 61 N N -1.012 117.526 118.700 -0.270 0.000 2.484 61 N HA 0.543 5.283 4.740 0.000 0.000 0.269 61 N C -1.124 174.192 175.510 -0.324 0.000 1.237 61 N CA -0.855 52.062 53.050 -0.220 0.000 0.838 61 N CB 1.235 39.737 38.487 0.025 0.000 1.593 61 N HN 0.078 nan 8.380 nan 0.000 0.485 62 Y N -0.310 120.007 120.300 0.028 0.000 2.488 62 Y HA 0.683 5.233 4.550 0.000 0.000 0.325 62 Y C 0.302 176.161 175.900 -0.068 0.000 1.204 62 Y CA -0.889 57.209 58.100 -0.003 0.000 1.229 62 Y CB 1.685 40.137 38.460 -0.014 0.000 1.274 62 Y HN 0.241 nan 8.280 nan 0.000 0.493 63 V N 1.788 121.769 119.914 0.112 0.000 2.841 63 V HA 0.601 4.721 4.120 0.000 0.000 0.310 63 V C -1.229 174.857 176.094 -0.013 0.000 1.090 63 V CA -0.831 61.465 62.300 -0.007 0.000 0.930 63 V CB 2.201 34.021 31.823 -0.005 0.000 1.014 63 V HN 0.561 nan 8.190 nan 0.000 0.425 64 V N 3.460 123.335 119.914 -0.065 0.000 2.925 64 V HA 0.795 4.915 4.120 0.000 0.000 0.311 64 V C -1.761 174.326 176.094 -0.011 0.000 1.104 64 V CA -0.413 61.832 62.300 -0.091 0.000 0.954 64 V CB 2.462 34.234 31.823 -0.085 0.000 1.022 64 V HN 1.109 nan 8.190 nan 0.000 0.427 65 D N 3.147 123.586 120.400 0.063 0.000 2.350 65 D HA 0.494 5.134 4.640 0.000 0.000 0.238 65 D C -1.186 175.151 176.300 0.062 0.000 0.989 65 D CA -0.711 53.333 54.000 0.073 0.000 0.921 65 D CB 1.513 42.427 40.800 0.189 0.000 1.297 65 D HN 0.552 nan 8.370 nan 0.000 0.490 66 N N 0.041 118.729 118.700 -0.020 0.000 2.531 66 N HA 0.317 5.057 4.740 0.000 0.000 0.268 66 N C -1.145 174.394 175.510 0.049 0.000 1.023 66 N CA -0.762 52.292 53.050 0.006 0.000 0.896 66 N CB 1.623 39.913 38.487 -0.328 0.000 1.233 66 N HN 0.430 nan 8.380 nan 0.000 0.512 67 R N 1.928 122.495 120.500 0.111 0.000 2.335 67 R HA 0.241 4.582 4.340 0.000 0.000 0.302 67 R C 0.944 177.305 176.300 0.103 0.000 1.147 67 R CA -0.608 55.546 56.100 0.090 0.000 1.111 67 R CB 0.443 30.796 30.300 0.089 0.000 1.122 67 R HN 0.535 nan 8.270 nan 0.000 0.557 68 R N 1.907 122.461 120.500 0.090 0.000 2.297 68 R HA 0.039 4.379 4.340 0.000 0.000 0.197 68 R C 0.021 176.355 176.300 0.056 0.000 0.943 68 R CA 0.676 56.829 56.100 0.089 0.000 1.038 68 R CB -0.092 30.255 30.300 0.079 0.000 0.957 68 R HN 0.342 nan 8.270 nan 0.000 0.484 69 T N 0.224 114.805 114.554 0.046 0.000 2.896 69 T HA 0.109 4.459 4.350 0.000 0.000 0.263 69 T C 0.869 175.590 174.700 0.034 0.000 1.050 69 T CA 0.789 62.908 62.100 0.033 0.000 1.140 69 T CB 0.079 68.963 68.868 0.026 0.000 0.877 69 T HN 0.132 nan 8.240 nan 0.000 0.457 84 N N -1.019 117.712 118.700 0.052 0.000 2.831 84 N HA 0.590 5.331 4.740 0.000 0.000 0.276 84 N C -1.527 173.933 175.510 -0.083 0.000 1.416 84 N CA -0.055 52.975 53.050 -0.032 0.000 0.799 84 N CB 1.737 40.185 38.487 -0.066 0.000 1.554 84 N HN 0.577 nan 8.380 nan 0.000 0.541 85 D N -0.166 120.059 120.400 -0.290 0.000 4.465 85 D HA -0.145 4.496 4.640 0.000 0.000 0.244 85 D C -1.120 175.095 176.300 -0.141 0.000 1.062 85 D CA 0.856 54.697 54.000 -0.264 0.000 1.227 85 D CB -0.741 39.998 40.800 -0.103 0.000 0.829 85 D HN 0.377 nan 8.370 nan 0.000 0.402 86 F N -0.036 119.897 119.950 -0.029 0.000 3.248 86 F HA 0.699 5.226 4.527 0.000 0.000 0.244 86 F C 1.167 176.865 175.800 -0.171 0.000 1.581 86 F CA -0.538 57.409 58.000 -0.088 0.000 0.959 86 F CB 0.480 39.446 39.000 -0.056 0.000 1.844 86 F HN -0.079 nan 8.300 nan 0.000 0.343 87 D N -1.594 118.929 120.400 0.204 0.000 2.412 87 D HA 0.227 4.868 4.640 0.000 0.000 0.298 87 D C -0.856 175.236 176.300 -0.347 0.000 1.136 87 D CA 0.728 54.651 54.000 -0.129 0.000 0.988 87 D CB 1.340 42.087 40.800 -0.087 0.000 1.712 87 D HN 0.147 nan 8.370 nan 0.000 0.503 88 F N 0.871 120.871 119.950 0.083 0.000 2.569 88 F HA 0.606 5.133 4.527 0.000 0.000 0.312 88 F C -0.425 175.177 175.800 -0.330 0.000 1.109 88 F CA -1.083 56.871 58.000 -0.077 0.000 0.919 88 F CB 2.229 41.127 39.000 -0.169 0.000 1.211 88 F HN -0.231 nan 8.300 nan 0.000 0.446 89 A N 2.249 124.946 122.820 -0.205 0.000 2.304 89 A HA 0.777 5.097 4.320 0.000 0.000 0.323 89 A C -1.046 176.385 177.584 -0.253 0.000 1.195 89 A CA -0.722 50.980 52.037 -0.558 0.000 0.826 89 A CB 0.936 19.159 19.000 -1.295 0.000 1.184 89 A HN 0.843 nan 8.150 nan 0.000 0.496 90 V N 0.667 120.440 119.914 -0.235 0.000 2.357 90 V HA 0.821 4.941 4.120 0.000 0.000 0.284 90 V C 0.217 176.415 176.094 0.172 0.000 1.018 90 V CA -0.424 61.819 62.300 -0.095 0.000 0.841 90 V CB 0.626 32.281 31.823 -0.280 0.000 0.991 90 V HN 1.349 nan 8.190 nan 0.000 0.437 91 A N 5.019 128.011 122.820 0.286 0.000 2.301 91 A HA 0.723 5.043 4.320 0.000 0.000 0.312 91 A C -0.968 176.826 177.584 0.350 0.000 1.182 91 A CA -0.611 51.602 52.037 0.294 0.000 0.826 91 A CB 0.703 19.872 19.000 0.281 0.000 1.134 91 A HN 1.143 nan 8.150 nan 0.000 0.501 92 Y N 2.215 122.496 120.300 -0.032 0.000 2.352 92 Y HA 0.521 5.071 4.550 0.000 0.000 0.339 92 Y C -0.658 175.057 175.900 -0.309 0.000 0.992 92 Y CA -0.785 57.086 58.100 -0.382 0.000 1.100 92 Y CB 1.816 40.015 38.460 -0.434 0.000 1.192 92 Y HN 0.431 nan 8.280 nan 0.000 0.458 93 V N 6.720 126.080 119.914 -0.922 0.000 2.313 93 V HA 0.136 4.256 4.120 0.000 0.000 0.278 93 V C 0.638 176.026 176.094 -1.177 0.000 1.017 93 V CA -0.425 61.344 62.300 -0.886 0.000 0.823 93 V CB 1.111 32.464 31.823 -0.784 0.000 1.010 93 V HN 0.964 nan 8.190 nan 0.000 0.443 94 E N 2.285 121.979 120.200 -0.843 0.000 2.085 94 E HA -0.242 4.108 4.350 0.000 0.000 0.194 94 E C 1.506 177.893 176.600 -0.355 0.000 0.994 94 E CA 1.601 57.674 56.400 -0.545 0.000 0.801 94 E CB 0.344 29.947 29.700 -0.161 0.000 0.743 94 E HN 0.781 nan 8.360 nan 0.000 0.453 95 E N 0.161 120.183 120.200 -0.295 0.000 2.072 95 E HA -0.115 4.235 4.350 0.000 0.000 0.191 95 E C 1.524 178.032 176.600 -0.153 0.000 0.985 95 E CA 0.769 57.085 56.400 -0.141 0.000 0.801 95 E CB 0.058 29.753 29.700 -0.008 0.000 0.750 95 E HN 0.108 nan 8.360 nan 0.000 0.452 96 L N 0.473 121.540 121.223 -0.259 0.000 2.667 96 L HA 0.175 4.515 4.340 0.000 0.000 0.232 96 L C -0.176 176.575 176.870 -0.199 0.000 1.138 96 L CA 0.173 54.904 54.840 -0.182 0.000 0.921 96 L CB -0.198 41.766 42.059 -0.159 0.000 1.180 96 L HN 0.001 nan 8.230 nan 0.000 0.487 97 E N 0.505 120.531 120.200 -0.290 0.000 2.403 97 E HA -0.236 4.114 4.350 0.000 0.000 0.241 97 E C -0.286 176.245 176.600 -0.116 0.000 1.201 97 E CA 0.506 56.796 56.400 -0.185 0.000 0.721 97 E CB -1.504 28.186 29.700 -0.016 0.000 1.245 97 E HN 0.405 nan 8.360 nan 0.000 0.392 98 L N -3.272 117.778 121.223 -0.289 0.000 2.323 98 L HA 0.828 5.168 4.340 0.000 0.000 0.265 98 L C -0.568 176.209 176.870 -0.155 0.000 1.012 98 L CA -0.755 54.013 54.840 -0.122 0.000 0.820 98 L CB 1.180 43.171 42.059 -0.112 0.000 1.334 98 L HN -0.103 nan 8.230 nan 0.000 0.427 99 F N 0.623 120.668 119.950 0.157 0.000 2.520 99 F HA 0.589 5.116 4.527 0.000 0.000 0.322 99 F C -0.857 174.884 175.800 -0.097 0.000 1.103 99 F CA -0.297 57.815 58.000 0.186 0.000 0.926 99 F CB 1.913 41.155 39.000 0.403 0.000 1.154 99 F HN 0.367 nan 8.300 nan 0.000 0.453 100 Y N 2.533 122.869 120.300 0.059 0.000 2.328 100 Y HA 0.505 5.055 4.550 0.000 0.000 0.337 100 Y C -0.278 175.307 175.900 -0.525 0.000 1.008 100 Y CA -0.893 57.031 58.100 -0.292 0.000 1.129 100 Y CB 1.836 40.074 38.460 -0.369 0.000 1.185 100 Y HN 0.283 nan 8.280 nan 0.000 0.476 101 V N 5.702 125.281 119.914 -0.558 0.000 2.334 101 V HA 0.575 4.696 4.120 0.000 0.000 0.281 101 V C -1.441 174.424 176.094 -0.381 0.000 1.016 101 V CA -0.683 61.278 62.300 -0.565 0.000 0.832 101 V CB -0.097 31.203 31.823 -0.872 0.000 0.999 101 V HN 0.582 nan 8.190 nan 0.000 0.439 102 F N 7.226 127.185 119.950 0.015 0.000 2.458 102 F HA 0.685 5.212 4.527 0.000 0.000 0.336 102 F C -2.085 173.756 175.800 0.068 0.000 1.114 102 F CA -2.535 55.455 58.000 -0.017 0.000 0.987 102 F CB 2.085 41.092 39.000 0.011 0.000 1.130 102 F HN 0.379 nan 8.300 nan 0.000 0.458 103 P HA 0.041 nan 4.420 nan 0.000 0.274 103 P C 0.918 178.198 177.300 -0.033 0.000 1.231 103 P CA -0.318 62.691 63.100 -0.152 0.000 0.790 103 P CB 0.755 32.404 31.700 -0.086 0.000 0.951 104 V N 0.782 120.604 119.914 -0.153 0.000 2.222 104 V HA -0.358 3.763 4.120 0.000 0.000 0.252 104 V C 1.911 178.005 176.094 0.001 0.000 1.060 104 V CA 2.616 64.876 62.300 -0.067 0.000 1.027 104 V CB -1.930 29.731 31.823 -0.270 0.000 0.644 104 V HN 0.594 nan 8.190 nan 0.000 0.448 105 D N 1.061 121.429 120.400 -0.054 0.000 2.123 105 D HA -0.162 4.478 4.640 0.000 0.000 0.196 105 D C 2.100 178.405 176.300 0.008 0.000 0.992 105 D CA 1.948 55.929 54.000 -0.031 0.000 0.833 105 D CB -0.864 39.913 40.800 -0.039 0.000 0.954 105 D HN 0.440 nan 8.370 nan 0.000 0.455 106 V N 0.234 120.168 119.914 0.033 0.000 2.407 106 V HA -0.198 3.922 4.120 0.000 0.000 0.248 106 V C 2.355 178.493 176.094 0.073 0.000 1.055 106 V CA 1.426 63.743 62.300 0.028 0.000 1.049 106 V CB -0.869 30.928 31.823 -0.044 0.000 0.662 106 V HN 0.051 nan 8.190 nan 0.000 0.455 107 F N 1.664 121.583 119.950 -0.051 0.000 2.146 107 F HA -0.123 4.405 4.527 0.000 0.000 0.298 107 F C 2.093 177.897 175.800 0.006 0.000 1.096 107 F CA 1.893 59.846 58.000 -0.077 0.000 1.275 107 F CB -0.234 38.801 39.000 0.057 0.000 1.008 107 F HN 0.270 nan 8.300 nan 0.000 0.480 108 I N -0.699 119.891 120.570 0.034 0.000 2.676 108 I HA -0.058 4.113 4.170 0.000 0.000 0.259 108 I C 2.188 178.254 176.117 -0.085 0.000 1.194 108 I CA 1.462 62.721 61.300 -0.067 0.000 1.473 108 I CB -1.496 36.485 38.000 -0.032 0.000 1.096 108 I HN 0.131 nan 8.210 nan 0.000 0.443 109 S N -0.967 114.691 115.700 -0.070 0.000 2.507 109 S HA -0.023 4.447 4.470 0.000 0.000 0.235 109 S C 0.613 175.102 174.600 -0.185 0.000 0.988 109 S CA 0.072 58.202 58.200 -0.116 0.000 0.944 109 S CB -1.077 62.048 63.200 -0.126 0.000 0.762 109 S HN 0.496 nan 8.310 nan 0.000 0.526 110 Y N 1.981 122.157 120.300 -0.208 0.000 2.346 110 Y HA 0.526 5.076 4.550 0.000 0.000 0.330 110 Y C 1.799 177.594 175.900 -0.174 0.000 1.178 110 Y CA 0.224 58.202 58.100 -0.204 0.000 1.331 110 Y CB 0.561 38.836 38.460 -0.308 0.000 1.253 110 Y HN 0.146 nan 8.280 nan 0.000 0.529 111 G N 0.957 109.775 108.800 0.031 0.000 2.707 111 G HA2 -0.139 3.821 3.960 0.000 0.000 0.204 111 G HA3 -0.139 3.821 3.960 0.000 0.000 0.204 111 G C 1.370 176.272 174.900 0.003 0.000 1.435 111 G CA 0.845 45.946 45.100 0.003 0.000 0.890 111 G HN 0.589 nan 8.290 nan 0.000 0.552 112 S N -0.192 115.524 115.700 0.028 0.000 2.479 112 S HA 0.170 4.641 4.470 0.000 0.000 0.157 112 S C 0.840 175.444 174.600 0.007 0.000 1.101 112 S CA 0.164 58.375 58.200 0.019 0.000 1.696 112 S CB -0.486 62.736 63.200 0.037 0.000 0.580 112 S HN 0.453 nan 8.310 nan 0.000 0.407 113 E N 0.427 120.656 120.200 0.048 0.000 2.392 113 E HA 0.333 4.684 4.350 0.000 0.000 0.259 113 E C -0.885 175.705 176.600 -0.017 0.000 1.108 113 E CA 0.082 56.493 56.400 0.019 0.000 0.916 113 E CB 0.670 30.398 29.700 0.046 0.000 0.989 113 E HN 0.413 nan 8.360 nan 0.000 0.432 114 I N 2.412 122.872 120.570 -0.183 0.000 2.355 114 I HA 0.165 4.335 4.170 0.000 0.000 0.288 114 I C -0.641 175.386 176.117 -0.149 0.000 0.999 114 I CA -0.688 60.385 61.300 -0.378 0.000 1.163 114 I CB 0.801 38.321 38.000 -0.801 0.000 1.316 114 I HN 0.399 nan 8.210 nan 0.000 0.454 115 H N 6.405 125.418 119.070 -0.095 0.000 2.690 115 H HA 0.467 5.023 4.556 0.000 0.000 0.314 115 H C -0.589 174.731 175.328 -0.012 0.000 1.069 115 H CA 0.026 56.072 56.048 -0.004 0.000 1.436 115 H CB 0.748 30.542 29.762 0.054 0.000 1.462 115 H HN 0.369 nan 8.280 nan 0.000 0.511 116 L N 3.771 125.024 121.223 0.050 0.000 2.322 116 L HA 0.490 4.830 4.340 0.000 0.000 0.281 116 L C -0.655 176.344 176.870 0.215 0.000 1.014 116 L CA -0.954 53.891 54.840 0.008 0.000 0.815 116 L CB 1.580 43.505 42.059 -0.224 0.000 1.247 116 L HN 0.304 nan 8.230 nan 0.000 0.421 117 V N 2.891 122.986 119.914 0.302 0.000 2.376 117 V HA 0.274 4.394 4.120 0.000 0.000 0.287 117 V C 0.235 176.548 176.094 0.364 0.000 1.015 117 V CA -0.487 61.984 62.300 0.285 0.000 0.834 117 V CB 1.533 33.473 31.823 0.195 0.000 1.001 117 V HN 0.723 nan 8.190 nan 0.000 0.428 118 E N 1.593 122.002 120.200 0.348 0.000 2.023 118 E HA 0.093 4.443 4.350 0.000 0.000 0.195 118 E C 1.104 177.839 176.600 0.226 0.000 0.964 118 E CA 1.021 57.620 56.400 0.331 0.000 0.845 118 E CB -0.153 29.745 29.700 0.329 0.000 0.813 118 E HN 0.777 nan 8.360 nan 0.000 0.476 119 T N 1.157 115.812 114.554 0.168 0.000 0.543 119 T HA -0.211 4.139 4.350 0.000 0.000 0.774 119 T C -0.599 174.155 174.700 0.090 0.000 0.992 119 T CA 0.860 63.023 62.100 0.105 0.000 4.076 119 T CB -0.153 68.757 68.868 0.070 0.000 2.302 119 T HN 0.072 nan 8.240 nan 0.000 0.398 120 D N 3.805 124.241 120.400 0.061 0.000 3.057 120 D HA 0.363 5.003 4.640 0.000 0.000 0.246 120 D C 0.954 177.271 176.300 0.029 0.000 1.238 120 D CA 0.006 54.036 54.000 0.050 0.000 0.949 120 D CB 0.009 40.834 40.800 0.042 0.000 1.086 120 D HN 0.517 nan 8.370 nan 0.000 0.487 121 K N 0.162 120.571 120.400 0.015 0.000 1.782 121 K HA -0.307 4.013 4.320 0.000 0.000 0.503 121 K C 0.454 177.040 176.600 -0.024 0.000 1.802 121 K CA 0.727 56.999 56.287 -0.024 0.000 0.860 121 K CB -0.232 32.261 32.500 -0.012 0.000 1.373 121 K HN 0.189 nan 8.250 nan 0.000 0.711 122 R N -1.414 119.068 120.500 -0.030 0.000 3.872 122 R HA -0.163 4.177 4.340 0.000 0.000 0.341 122 R C -0.160 176.123 176.300 -0.027 0.000 1.172 122 R CA 1.845 57.933 56.100 -0.021 0.000 0.901 122 R CB -2.748 27.547 30.300 -0.007 0.000 1.422 122 R HN 0.778 nan 8.270 nan 0.000 0.523 123 Q N -0.623 119.149 119.800 -0.047 0.000 2.626 123 Q HA 0.465 4.805 4.340 0.000 0.000 0.300 123 Q C -0.730 175.229 176.000 -0.069 0.000 0.988 123 Q CA -1.063 54.714 55.803 -0.044 0.000 0.761 123 Q CB 1.544 30.263 28.738 -0.031 0.000 1.494 123 Q HN 0.163 nan 8.270 nan 0.000 0.439 124 R N 1.096 121.566 120.500 -0.049 0.000 2.449 124 R HA 0.192 4.533 4.340 0.000 0.000 0.296 124 R C -0.882 175.379 176.300 -0.065 0.000 1.047 124 R CA 0.015 56.085 56.100 -0.049 0.000 1.018 124 R CB 0.480 30.769 30.300 -0.018 0.000 0.962 124 R HN 0.385 nan 8.270 nan 0.000 0.428 125 K N 4.858 125.191 120.400 -0.112 0.000 2.098 125 K HA 0.356 4.676 4.320 0.000 0.000 0.261 125 K C -2.159 174.472 176.600 0.053 0.000 0.987 125 K CA -1.655 54.562 56.287 -0.117 0.000 0.916 125 K CB 0.883 33.101 32.500 -0.470 0.000 1.039 125 K HN 0.470 nan 8.250 nan 0.000 0.455 126 P HA 0.065 nan 4.420 nan 0.000 0.271 126 P C 0.301 177.787 177.300 0.310 0.000 1.238 126 P CA -0.332 62.898 63.100 0.217 0.000 0.794 126 P CB 0.546 32.403 31.700 0.261 0.000 0.959 127 R N 0.803 121.499 120.500 0.326 0.000 2.105 127 R HA -0.144 4.196 4.340 0.000 0.000 0.239 127 R C 1.926 178.595 176.300 0.614 0.000 1.135 127 R CA 2.231 58.567 56.100 0.394 0.000 0.967 127 R CB -0.645 29.850 30.300 0.325 0.000 0.861 127 R HN 0.662 nan 8.270 nan 0.000 0.442 128 S N -0.255 115.854 115.700 0.682 0.000 2.399 128 S HA -0.178 4.292 4.470 0.000 0.000 0.231 128 S C 1.822 176.926 174.600 0.839 0.000 1.022 128 S CA 0.955 59.673 58.200 0.863 0.000 0.983 128 S CB -0.731 62.789 63.200 0.533 0.000 0.803 128 S HN 0.457 nan 8.310 nan 0.000 0.480 129 F N 3.246 123.495 119.950 0.497 0.000 2.192 129 F HA 0.011 4.538 4.527 0.000 0.000 0.301 129 F C 2.223 178.177 175.800 0.258 0.000 1.079 129 F CA 1.230 59.485 58.000 0.425 0.000 1.303 129 F CB -0.732 38.429 39.000 0.269 0.000 1.024 129 F HN 0.348 nan 8.300 nan 0.000 0.494 130 G N -1.956 106.948 108.800 0.172 0.000 2.776 130 G HA2 -0.220 3.740 3.960 0.000 0.000 0.209 130 G HA3 -0.220 3.740 3.960 0.000 0.000 0.209 130 G C 0.530 175.211 174.900 -0.365 0.000 1.145 130 G CA 0.387 45.390 45.100 -0.161 0.000 0.791 130 G HN 0.545 nan 8.290 nan 0.000 0.530 131 Y N -0.728 119.629 120.300 0.096 0.000 2.584 131 Y HA 0.368 4.918 4.550 0.000 0.000 0.254 131 Y C 1.355 177.092 175.900 -0.271 0.000 1.177 131 Y CA -0.924 57.149 58.100 -0.046 0.000 1.216 131 Y CB 0.476 38.918 38.460 -0.031 0.000 1.172 131 Y HN -0.081 nan 8.280 nan 0.000 0.529 132 R N 2.161 122.461 120.500 -0.333 0.000 2.351 132 R HA -0.023 4.317 4.340 0.000 0.000 0.318 132 R C 0.047 176.094 176.300 -0.421 0.000 1.055 132 R CA 0.415 56.021 56.100 -0.822 0.000 0.968 132 R CB 0.160 29.868 30.300 -0.986 0.000 0.974 132 R HN 0.407 nan 8.270 nan 0.000 0.439 133 E N 1.907 121.922 120.200 -0.308 0.000 2.722 133 E HA -0.233 4.117 4.350 0.000 0.000 0.265 133 E C -0.737 175.926 176.600 0.105 0.000 1.081 133 E CA 1.221 57.650 56.400 0.048 0.000 0.781 133 E CB -1.140 28.613 29.700 0.088 0.000 1.372 133 E HN 0.696 nan 8.360 nan 0.000 0.423 134 A N -0.233 122.495 122.820 -0.153 0.000 3.033 134 A HA 0.186 4.506 4.320 0.000 0.000 0.250 134 A C 0.783 178.159 177.584 -0.346 0.000 1.633 134 A CA 0.117 52.047 52.037 -0.177 0.000 1.290 134 A CB -0.883 17.992 19.000 -0.209 0.000 1.048 134 A HN 0.467 nan 8.150 nan 0.000 0.648 135 W N -0.577 120.661 121.300 -0.103 0.000 2.699 135 W HA -0.085 4.575 4.660 0.000 0.000 0.249 135 W C 2.042 178.550 176.519 -0.018 0.000 1.280 135 W CA 1.379 58.683 57.345 -0.068 0.000 1.345 135 W CB -0.391 29.049 29.460 -0.033 0.000 1.128 135 W HN 0.948 nan 8.180 nan 0.000 0.642 136 H N -1.973 117.216 119.070 0.199 0.000 2.423 136 H HA -0.080 4.476 4.556 0.000 0.000 0.297 136 H C 1.883 177.272 175.328 0.100 0.000 1.075 136 H CA 1.573 57.709 56.048 0.145 0.000 1.342 136 H CB -0.990 28.831 29.762 0.098 0.000 1.395 136 H HN 0.136 nan 8.280 nan 0.000 0.530 137 L N 0.310 121.290 121.223 -0.405 0.000 2.046 137 L HA -0.138 4.202 4.340 0.000 0.000 0.208 137 L C 2.661 179.479 176.870 -0.087 0.000 1.077 137 L CA 1.666 56.422 54.840 -0.140 0.000 0.747 137 L CB -0.334 41.684 42.059 -0.068 0.000 0.896 137 L HN 0.461 nan 8.230 nan 0.000 0.432 138 I N -1.254 119.027 120.570 -0.482 0.000 2.439 138 I HA -0.239 3.931 4.170 0.000 0.000 0.251 138 I C 2.297 178.251 176.117 -0.273 0.000 1.139 138 I CA 1.047 61.884 61.300 -0.771 0.000 1.438 138 I CB 0.030 37.286 38.000 -1.240 0.000 1.085 138 I HN 0.176 nan 8.210 nan 0.000 0.427 139 L N 0.861 122.066 121.223 -0.031 0.000 2.131 139 L HA -0.195 4.145 4.340 0.000 0.000 0.210 139 L C 2.277 179.186 176.870 0.066 0.000 1.092 139 L CA 1.918 56.819 54.840 0.101 0.000 0.759 139 L CB -0.720 41.531 42.059 0.319 0.000 0.903 139 L HN 0.496 nan 8.230 nan 0.000 0.435 140 Q N -0.737 119.112 119.800 0.082 0.000 2.163 140 Q HA -0.205 4.135 4.340 0.000 0.000 0.198 140 Q C 2.041 178.092 176.000 0.085 0.000 0.954 140 Q CA 1.083 56.945 55.803 0.098 0.000 0.851 140 Q CB 0.119 28.939 28.738 0.136 0.000 0.928 140 Q HN 0.203 nan 8.270 nan 0.000 0.459 141 K N 0.647 121.115 120.400 0.113 0.000 2.103 141 K HA -0.120 4.200 4.320 0.000 0.000 0.207 141 K C 1.846 178.479 176.600 0.055 0.000 1.048 141 K CA 1.572 57.938 56.287 0.132 0.000 0.930 141 K CB -0.634 32.048 32.500 0.302 0.000 0.716 141 K HN 0.259 nan 8.250 nan 0.000 0.444 142 G N -0.226 108.573 108.800 -0.001 0.000 2.418 142 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 142 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 142 G C 1.605 176.496 174.900 -0.016 0.000 1.158 142 G CA 0.863 45.934 45.100 -0.047 0.000 0.771 142 G HN 0.425 nan 8.290 nan 0.000 0.545 143 A N 1.011 123.835 122.820 0.006 0.000 1.930 143 A HA 0.359 4.679 4.320 0.000 0.000 0.217 143 A C 2.771 180.368 177.584 0.022 0.000 1.175 143 A CA 2.060 54.109 52.037 0.019 0.000 0.627 143 A CB -0.643 18.379 19.000 0.036 0.000 0.815 143 A HN 0.713 nan 8.150 nan 0.000 0.443 144 A N -0.974 121.864 122.820 0.030 0.000 1.898 144 A HA -0.173 4.147 4.320 0.000 0.000 0.216 144 A C 2.127 179.721 177.584 0.017 0.000 1.181 144 A CA 1.693 53.747 52.037 0.029 0.000 0.620 144 A CB -0.474 18.550 19.000 0.041 0.000 0.819 144 A HN 0.599 nan 8.150 nan 0.000 0.442 145 Q N -0.597 119.210 119.800 0.012 0.000 2.297 145 Q HA -0.081 4.259 4.340 0.000 0.000 0.204 145 Q C 2.022 178.020 176.000 -0.003 0.000 0.962 145 Q CA 1.285 57.089 55.803 0.001 0.000 0.879 145 Q CB -0.053 28.682 28.738 -0.004 0.000 0.947 145 Q HN 0.686 nan 8.270 nan 0.000 0.462 146 K N 0.349 120.748 120.400 -0.002 0.000 2.097 146 K HA -0.152 4.168 4.320 0.000 0.000 0.205 146 K C 1.365 177.966 176.600 0.002 0.000 1.050 146 K CA 1.240 57.525 56.287 -0.002 0.000 0.938 146 K CB 0.171 32.671 32.500 -0.001 0.000 0.718 146 K HN 0.226 nan 8.250 nan 0.000 0.442 147 E N -0.245 119.959 120.200 0.006 0.000 2.299 147 E HA -0.030 4.320 4.350 0.000 0.000 0.193 147 E C -0.010 176.593 176.600 0.005 0.000 0.998 147 E CA 0.687 57.091 56.400 0.007 0.000 0.851 147 E CB 0.415 30.121 29.700 0.011 0.000 0.795 147 E HN 0.182 nan 8.360 nan 0.000 0.492 148 T N 0.616 115.172 114.554 0.003 0.000 3.783 148 T HA 0.260 4.610 4.350 0.000 0.000 0.262 148 T C -0.291 174.408 174.700 -0.002 0.000 1.381 148 T CA -0.131 61.969 62.100 0.001 0.000 1.155 148 T CB 0.186 69.054 68.868 -0.000 0.000 1.256 148 T HN -0.112 nan 8.240 nan 0.000 0.807 149 S N 0.000 115.699 115.700 -0.001 0.000 2.498 149 S HA 0.000 4.470 4.470 0.000 0.000 0.327 149 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 149 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 149 S HN 0.000 nan 8.310 nan 0.000 0.517