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 1dyf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA MNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.777 176.300 -0.872 0.000 1.140 1 M CA 0.000 54.757 55.300 -0.904 0.000 0.988 1 M CB 0.000 31.600 32.600 -1.666 0.000 1.302 2 N N 2.336 120.638 118.700 -0.665 0.000 2.853 2 N HA 0.497 5.236 4.740 -0.001 0.000 0.258 2 N C -0.072 175.290 175.510 -0.247 0.000 1.444 2 N CA -0.801 52.065 53.050 -0.306 0.000 0.837 2 N CB 0.357 38.801 38.487 -0.073 0.000 1.489 2 N HN 0.600 nan 8.380 nan 0.000 0.529 3 I N -0.280 120.229 120.570 -0.102 0.000 2.194 3 I HA -0.063 4.106 4.170 -0.001 0.000 0.246 3 I C 1.175 177.114 176.117 -0.297 0.000 1.093 3 I CA 1.467 62.640 61.300 -0.212 0.000 1.355 3 I CB -0.544 37.271 38.000 -0.308 0.000 1.046 3 I HN 0.600 nan 8.210 nan 0.000 0.413 4 F N 0.852 120.718 119.950 -0.141 0.000 2.113 4 F HA -0.163 4.364 4.527 -0.001 0.000 0.297 4 F C 2.511 178.347 175.800 0.059 0.000 1.103 4 F CA 1.787 59.740 58.000 -0.078 0.000 1.248 4 F CB -0.810 38.100 39.000 -0.150 0.000 0.999 4 F HN 0.105 nan 8.300 nan 0.000 0.475 5 E N -0.141 120.120 120.200 0.102 0.000 2.110 5 E HA -0.251 4.098 4.350 -0.001 0.000 0.193 5 E C 2.209 178.764 176.600 -0.074 0.000 0.988 5 E CA 1.261 57.658 56.400 -0.006 0.000 0.804 5 E CB -0.265 29.357 29.700 -0.130 0.000 0.745 5 E HN 0.412 nan 8.360 nan 0.000 0.458 6 M N 0.619 120.096 119.600 -0.204 0.000 2.067 6 M HA -0.194 4.286 4.480 -0.001 0.000 0.260 6 M C 2.107 178.348 176.300 -0.098 0.000 1.069 6 M CA 1.573 56.690 55.300 -0.305 0.000 1.117 6 M CB -0.016 32.366 32.600 -0.363 0.000 1.334 6 M HN 0.121 nan 8.290 nan 0.000 0.407 7 L N -0.328 120.856 121.223 -0.064 0.000 2.141 7 L HA -0.189 4.150 4.340 -0.001 0.000 0.209 7 L C 2.587 179.436 176.870 -0.036 0.000 1.094 7 L CA 1.015 55.819 54.840 -0.062 0.000 0.763 7 L CB -0.613 41.331 42.059 -0.192 0.000 0.908 7 L HN 0.333 nan 8.230 nan 0.000 0.437 8 R N 0.798 121.319 120.500 0.034 0.000 2.120 8 R HA -0.135 4.205 4.340 -0.001 0.000 0.234 8 R C 1.981 178.275 176.300 -0.011 0.000 1.123 8 R CA 1.549 57.621 56.100 -0.047 0.000 0.975 8 R CB -0.430 29.894 30.300 0.039 0.000 0.866 8 R HN 0.291 nan 8.270 nan 0.000 0.446 9 I N 0.175 120.773 120.570 0.046 0.000 2.286 9 I HA -0.188 3.981 4.170 -0.001 0.000 0.245 9 I C 1.331 177.505 176.117 0.095 0.000 1.104 9 I CA 1.332 62.685 61.300 0.088 0.000 1.397 9 I CB -0.184 37.929 38.000 0.188 0.000 1.072 9 I HN 0.159 nan 8.210 nan 0.000 0.417 10 D N 0.316 120.794 120.400 0.129 0.000 2.194 10 D HA -0.104 4.535 4.640 -0.001 0.000 0.204 10 D C 2.011 178.361 176.300 0.083 0.000 0.964 10 D CA 0.981 55.057 54.000 0.127 0.000 0.846 10 D CB 0.044 40.954 40.800 0.182 0.000 0.962 10 D HN 0.334 nan 8.370 nan 0.000 0.490 11 E N -0.001 120.226 120.200 0.044 0.000 2.340 11 E HA 0.230 4.579 4.350 -0.001 0.000 0.198 11 E C 1.337 177.944 176.600 0.012 0.000 0.961 11 E CA 0.435 56.870 56.400 0.060 0.000 0.905 11 E CB 0.882 30.623 29.700 0.069 0.000 0.884 11 E HN 0.168 nan 8.360 nan 0.000 0.491 12 G N 1.671 110.450 108.800 -0.036 0.000 2.782 12 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.228 12 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.228 12 G C -0.968 173.884 174.900 -0.081 0.000 1.372 12 G CA -0.139 44.923 45.100 -0.064 0.000 0.862 12 G HN 0.179 nan 8.290 nan 0.000 0.547 13 L N -0.076 121.099 121.223 -0.080 0.000 2.439 13 L HA 0.883 5.222 4.340 -0.001 0.000 0.270 13 L C -0.130 176.710 176.870 -0.051 0.000 0.972 13 L CA -0.692 54.115 54.840 -0.055 0.000 0.836 13 L CB 1.687 43.716 42.059 -0.050 0.000 1.255 13 L HN 0.807 nan 8.230 nan 0.000 0.404 14 R N 5.675 126.177 120.500 0.003 0.000 2.574 14 R HA 0.471 4.811 4.340 -0.001 0.000 0.288 14 R C -0.267 176.102 176.300 0.114 0.000 1.004 14 R CA -0.696 55.411 56.100 0.011 0.000 0.895 14 R CB 1.893 32.122 30.300 -0.119 0.000 1.191 14 R HN 0.729 nan 8.270 nan 0.000 0.444 15 L N 1.380 122.650 121.223 0.080 0.000 2.611 15 L HA 0.217 4.556 4.340 -0.001 0.000 0.229 15 L C 0.328 177.256 176.870 0.097 0.000 1.137 15 L CA 0.262 55.151 54.840 0.081 0.000 0.901 15 L CB -0.179 41.909 42.059 0.047 0.000 1.098 15 L HN 0.341 nan 8.230 nan 0.000 0.456 16 K N 0.683 121.167 120.400 0.139 0.000 2.422 16 K HA 0.452 4.771 4.320 -0.001 0.000 0.251 16 K C -0.349 176.383 176.600 0.220 0.000 0.933 16 K CA -0.580 55.790 56.287 0.138 0.000 0.798 16 K CB 1.624 34.187 32.500 0.104 0.000 1.238 16 K HN -0.112 nan 8.250 nan 0.000 0.428 17 I N 5.019 125.683 120.570 0.157 0.000 2.919 17 I HA -0.051 4.118 4.170 -0.001 0.000 0.303 17 I C -0.142 176.131 176.117 0.261 0.000 1.221 17 I CA 0.726 62.117 61.300 0.152 0.000 1.444 17 I CB -0.201 37.846 38.000 0.078 0.000 1.331 17 I HN 0.681 nan 8.210 nan 0.000 0.572 18 Y N 4.333 124.741 120.300 0.180 0.000 2.689 18 Y HA 0.620 5.169 4.550 -0.001 0.000 0.333 18 Y C -1.311 174.667 175.900 0.129 0.000 1.190 18 Y CA -1.576 56.610 58.100 0.143 0.000 1.063 18 Y CB 0.973 39.482 38.460 0.082 0.000 1.294 18 Y HN 0.260 nan 8.280 nan 0.000 0.466 19 K N 2.181 122.689 120.400 0.180 0.000 2.159 19 K HA 0.231 4.550 4.320 -0.001 0.000 0.266 19 K C -0.913 175.759 176.600 0.121 0.000 0.975 19 K CA -0.795 55.465 56.287 -0.046 0.000 0.865 19 K CB 1.342 33.750 32.500 -0.153 0.000 1.087 19 K HN 0.850 nan 8.250 nan 0.000 0.446 20 D N 0.449 120.845 120.400 -0.007 0.000 2.376 20 D HA -0.090 4.549 4.640 -0.001 0.000 0.268 20 D C 1.201 177.521 176.300 0.032 0.000 1.252 20 D CA -0.159 53.911 54.000 0.118 0.000 1.041 20 D CB -0.122 40.739 40.800 0.101 0.000 1.109 20 D HN 0.537 nan 8.370 nan 0.000 0.552 21 T N -2.840 111.737 114.554 0.039 0.000 3.007 21 T HA -0.106 4.244 4.350 -0.001 0.000 0.270 21 T C 0.905 175.550 174.700 -0.091 0.000 1.107 21 T CA 0.884 62.979 62.100 -0.009 0.000 1.118 21 T CB -0.279 68.601 68.868 0.020 0.000 0.889 21 T HN 0.425 nan 8.240 nan 0.000 0.506 22 E N 0.445 120.532 120.200 -0.188 0.000 2.481 22 E HA 0.276 4.625 4.350 -0.001 0.000 0.198 22 E C 1.458 177.696 176.600 -0.603 0.000 1.027 22 E CA 0.401 56.571 56.400 -0.383 0.000 0.900 22 E CB 0.397 29.796 29.700 -0.503 0.000 0.993 22 E HN 0.685 nan 8.360 nan 0.000 0.482 23 G N 1.457 110.004 108.800 -0.421 0.000 2.141 23 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.242 23 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.242 23 G C -0.280 174.370 174.900 -0.417 0.000 0.982 23 G CA -0.027 44.844 45.100 -0.381 0.000 0.662 23 G HN 0.148 nan 8.290 nan 0.000 0.527 24 Y N -0.454 119.732 120.300 -0.190 0.000 2.352 24 Y HA 0.635 5.184 4.550 -0.001 0.000 0.326 24 Y C 0.741 176.489 175.900 -0.254 0.000 1.166 24 Y CA -2.033 55.938 58.100 -0.215 0.000 1.182 24 Y CB 0.465 38.865 38.460 -0.099 0.000 1.216 24 Y HN 0.150 nan 8.280 nan 0.000 0.474 25 Y N 1.440 121.798 120.300 0.096 0.000 2.544 25 Y HA 0.260 4.809 4.550 -0.002 0.000 0.330 25 Y C 0.615 176.429 175.900 -0.144 0.000 1.136 25 Y CA 0.257 58.327 58.100 -0.050 0.000 1.417 25 Y CB 0.128 38.578 38.460 -0.016 0.000 1.229 25 Y HN 0.534 nan 8.280 nan 0.000 0.532 26 T N 4.360 118.793 114.554 -0.201 0.000 2.841 26 T HA 0.723 5.072 4.350 -0.001 0.000 0.296 26 T C -1.277 173.170 174.700 -0.422 0.000 1.166 26 T CA -0.708 61.179 62.100 -0.355 0.000 1.007 26 T CB 2.138 70.652 68.868 -0.591 0.000 1.253 26 T HN 0.487 nan 8.240 nan 0.000 0.511 27 I N -0.707 119.803 120.570 -0.100 0.000 3.181 27 I HA 0.576 4.745 4.170 -0.001 0.000 0.311 27 I C 0.634 176.910 176.117 0.265 0.000 1.287 27 I CA 0.390 61.773 61.300 0.138 0.000 0.958 27 I CB 1.615 39.688 38.000 0.123 0.000 1.294 27 I HN 0.923 nan 8.210 nan 0.000 0.467 28 G N 3.723 112.677 108.800 0.256 0.000 2.583 28 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.292 28 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.292 28 G C -0.030 174.964 174.900 0.156 0.000 1.203 28 G CA 0.471 45.672 45.100 0.169 0.000 0.987 28 G HN 0.764 nan 8.290 nan 0.000 0.554 29 I N 2.658 123.268 120.570 0.066 0.000 2.318 29 I HA 0.469 4.639 4.170 -0.001 0.000 0.285 29 I C 1.411 177.623 176.117 0.158 0.000 1.127 29 I CA 0.826 62.078 61.300 -0.081 0.000 1.243 29 I CB 0.181 37.789 38.000 -0.654 0.000 1.498 29 I HN 1.714 nan 8.210 nan 0.000 0.535 30 G N 2.914 111.881 108.800 0.279 0.000 2.198 30 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.260 30 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.260 30 G C 0.147 175.202 174.900 0.258 0.000 1.025 30 G CA 0.014 45.328 45.100 0.357 0.000 0.769 30 G HN 0.747 nan 8.290 nan 0.000 0.507 31 H N -0.332 118.822 119.070 0.140 0.000 2.911 31 H HA 0.524 5.079 4.556 -0.001 0.000 0.273 31 H C 0.668 175.992 175.328 -0.007 0.000 1.157 31 H CA -0.867 55.212 56.048 0.051 0.000 1.402 31 H CB 0.406 30.220 29.762 0.086 0.000 1.463 31 H HN 0.352 nan 8.280 nan 0.000 0.475 32 L N 5.680 126.666 121.223 -0.395 0.000 2.462 32 L HA 0.050 4.389 4.340 -0.001 0.000 0.272 32 L C -0.155 176.549 176.870 -0.276 0.000 1.166 32 L CA 0.531 55.215 54.840 -0.259 0.000 0.880 32 L CB 0.220 42.139 42.059 -0.233 0.000 1.142 32 L HN 0.868 nan 8.230 nan 0.000 0.473 33 L N 3.100 124.268 121.223 -0.091 0.000 2.200 33 L HA 0.250 4.589 4.340 -0.001 0.000 0.200 33 L C 0.828 177.671 176.870 -0.046 0.000 1.072 33 L CA 0.712 55.539 54.840 -0.022 0.000 0.787 33 L CB -0.033 42.055 42.059 0.048 0.000 0.957 33 L HN 0.799 nan 8.230 nan 0.000 0.459 34 T N -1.842 112.691 114.554 -0.036 0.000 2.827 34 T HA 0.203 4.552 4.350 -0.001 0.000 0.328 34 T C -0.580 174.041 174.700 -0.132 0.000 1.598 34 T CA -0.640 61.419 62.100 -0.068 0.000 1.043 34 T CB 1.491 70.358 68.868 -0.003 0.000 1.447 34 T HN -0.022 nan 8.240 nan 0.000 0.491 35 K N 1.047 121.286 120.400 -0.269 0.000 2.374 35 K HA 0.218 4.537 4.320 -0.001 0.000 0.196 35 K C 0.777 177.331 176.600 -0.077 0.000 1.023 35 K CA -0.133 55.862 56.287 -0.487 0.000 1.103 35 K CB 0.532 32.643 32.500 -0.648 0.000 0.848 35 K HN 0.463 nan 8.250 nan 0.000 0.528 36 S N 1.500 117.215 115.700 0.025 0.000 2.584 36 S HA 0.184 4.653 4.470 -0.001 0.000 0.273 36 S C -1.901 172.830 174.600 0.217 0.000 1.311 36 S CA -1.342 56.914 58.200 0.093 0.000 1.034 36 S CB 0.975 64.208 63.200 0.054 0.000 0.939 36 S HN -0.131 nan 8.310 nan 0.000 0.513 37 P HA 0.089 nan 4.420 nan 0.000 0.233 37 P C 0.062 177.553 177.300 0.319 0.000 1.167 37 P CA 0.377 63.620 63.100 0.239 0.000 0.770 37 P CB 0.038 31.820 31.700 0.136 0.000 0.837 38 S N 0.264 116.079 115.700 0.192 0.000 2.448 38 S HA 0.142 4.611 4.470 -0.001 0.000 0.279 38 S C 1.134 175.657 174.600 -0.129 0.000 1.195 38 S CA -0.605 57.635 58.200 0.066 0.000 1.051 38 S CB -0.156 63.056 63.200 0.019 0.000 0.948 38 S HN -0.133 nan 8.310 nan 0.000 0.493 39 L N 6.285 127.366 121.223 -0.238 0.000 2.187 39 L HA -0.070 4.269 4.340 -0.001 0.000 0.213 39 L C 1.875 178.546 176.870 -0.330 0.000 1.100 39 L CA 1.802 56.305 54.840 -0.562 0.000 0.765 39 L CB -0.504 41.376 42.059 -0.298 0.000 0.904 39 L HN 0.665 nan 8.230 nan 0.000 0.437 40 N N -0.135 118.463 118.700 -0.168 0.000 2.171 40 N HA -0.092 4.647 4.740 -0.001 0.000 0.184 40 N C 1.853 177.301 175.510 -0.103 0.000 1.021 40 N CA 1.377 54.361 53.050 -0.110 0.000 0.854 40 N CB -0.330 38.121 38.487 -0.060 0.000 0.994 40 N HN 0.475 nan 8.380 nan 0.000 0.426 41 A N 1.356 124.122 122.820 -0.091 0.000 1.940 41 A HA -0.043 4.276 4.320 -0.001 0.000 0.219 41 A C 2.394 179.927 177.584 -0.085 0.000 1.176 41 A CA 1.927 53.926 52.037 -0.064 0.000 0.631 41 A CB -0.652 18.329 19.000 -0.032 0.000 0.814 41 A HN 0.341 nan 8.150 nan 0.000 0.446 42 A N -0.228 122.493 122.820 -0.166 0.000 1.873 42 A HA -0.129 4.190 4.320 -0.001 0.000 0.215 42 A C 2.096 179.606 177.584 -0.123 0.000 1.186 42 A CA 1.746 53.678 52.037 -0.175 0.000 0.616 42 A CB -0.430 18.316 19.000 -0.424 0.000 0.823 42 A HN 0.521 nan 8.150 nan 0.000 0.442 43 K N -0.119 120.193 120.400 -0.146 0.000 2.147 43 K HA -0.122 4.197 4.320 -0.001 0.000 0.205 43 K C 2.432 179.001 176.600 -0.052 0.000 1.049 43 K CA 1.425 57.658 56.287 -0.089 0.000 0.936 43 K CB -0.164 32.283 32.500 -0.088 0.000 0.722 43 K HN 0.521 nan 8.250 nan 0.000 0.446 44 S N 0.960 116.628 115.700 -0.052 0.000 2.357 44 S HA -0.132 4.338 4.470 -0.001 0.000 0.221 44 S C 1.828 176.417 174.600 -0.019 0.000 1.031 44 S CA 0.955 59.136 58.200 -0.032 0.000 0.982 44 S CB -0.073 63.109 63.200 -0.029 0.000 0.853 44 S HN 0.159 nan 8.310 nan 0.000 0.458 45 E N 1.091 121.279 120.200 -0.019 0.000 2.085 45 E HA -0.126 4.223 4.350 -0.001 0.000 0.194 45 E C 2.082 178.692 176.600 0.016 0.000 0.994 45 E CA 1.036 57.437 56.400 0.001 0.000 0.801 45 E CB -0.716 28.987 29.700 0.005 0.000 0.743 45 E HN 0.520 nan 8.360 nan 0.000 0.453 46 L N 1.905 123.133 121.223 0.008 0.000 2.012 46 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 46 L C 1.528 178.400 176.870 0.003 0.000 1.073 46 L CA 1.982 56.831 54.840 0.015 0.000 0.748 46 L CB -0.517 41.545 42.059 0.006 0.000 0.891 46 L HN -0.085 nan 8.230 nan 0.000 0.431 47 D N -0.393 120.005 120.400 -0.004 0.000 2.144 47 D HA -0.218 4.421 4.640 -0.001 0.000 0.200 47 D C 2.126 178.424 176.300 -0.003 0.000 0.978 47 D CA 1.436 55.433 54.000 -0.005 0.000 0.833 47 D CB -0.093 40.702 40.800 -0.008 0.000 0.961 47 D HN 0.454 nan 8.370 nan 0.000 0.470 48 K N 0.697 121.097 120.400 -0.000 0.000 2.097 48 K HA -0.046 4.273 4.320 -0.001 0.000 0.205 48 K C 1.883 178.486 176.600 0.006 0.000 1.050 48 K CA 1.236 57.524 56.287 0.003 0.000 0.938 48 K CB 0.031 32.534 32.500 0.004 0.000 0.718 48 K HN 0.020 nan 8.250 nan 0.000 0.442 49 A N 0.710 123.536 122.820 0.009 0.000 1.970 49 A HA -0.005 4.314 4.320 -0.001 0.000 0.216 49 A C 1.868 179.439 177.584 -0.022 0.000 1.170 49 A CA 0.802 52.839 52.037 0.001 0.000 0.645 49 A CB -0.148 18.855 19.000 0.006 0.000 0.816 49 A HN 0.283 nan 8.150 nan 0.000 0.447 50 I N -1.411 119.148 120.570 -0.018 0.000 3.035 50 I HA 0.133 4.302 4.170 -0.001 0.000 0.271 50 I C 1.771 177.882 176.117 -0.010 0.000 1.190 50 I CA 1.271 62.560 61.300 -0.019 0.000 1.472 50 I CB -1.294 36.698 38.000 -0.014 0.000 1.116 50 I HN 0.500 nan 8.210 nan 0.000 0.443 51 G N 2.758 111.554 108.800 -0.006 0.000 2.149 51 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.235 51 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.235 51 G C 0.368 175.266 174.900 -0.004 0.000 1.018 51 G CA 0.479 45.576 45.100 -0.004 0.000 0.728 51 G HN 0.593 nan 8.290 nan 0.000 0.508 52 R N -2.089 118.409 120.500 -0.004 0.000 2.752 52 R HA 0.557 4.896 4.340 -0.001 0.000 0.271 52 R C -1.121 175.177 176.300 -0.004 0.000 1.026 52 R CA -1.050 55.048 56.100 -0.003 0.000 0.901 52 R CB 0.308 30.606 30.300 -0.002 0.000 1.243 52 R HN -0.006 nan 8.270 nan 0.000 0.463 53 N N 0.021 118.719 118.700 -0.003 0.000 2.402 53 N HA 0.196 4.936 4.740 -0.001 0.000 0.252 53 N C -0.211 175.297 175.510 -0.003 0.000 1.118 53 N CA -0.232 52.816 53.050 -0.004 0.000 0.945 53 N CB 0.779 39.263 38.487 -0.004 0.000 1.147 53 N HN 0.517 nan 8.380 nan 0.000 0.495 54 C N 1.436 120.734 119.300 -0.003 0.000 2.558 54 C HA 0.230 4.689 4.460 -0.001 0.000 0.288 54 C C 1.073 176.064 174.990 0.001 0.000 1.338 54 C CA -0.241 58.777 59.018 0.000 0.000 1.760 54 C CB -1.221 26.520 27.740 0.002 0.000 2.159 54 C HN 0.934 nan 8.230 nan 0.000 0.518 55 N N -0.028 118.670 118.700 -0.004 0.000 2.740 55 N HA -0.134 4.605 4.740 -0.001 0.000 0.248 55 N C 0.685 176.194 175.510 -0.002 0.000 1.062 55 N CA 1.371 54.417 53.050 -0.006 0.000 0.704 55 N CB -1.316 37.170 38.487 -0.002 0.000 0.968 55 N HN 0.884 nan 8.380 nan 0.000 0.547 56 G N -2.566 106.232 108.800 -0.004 0.000 2.166 56 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.260 56 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.260 56 G C -0.037 174.879 174.900 0.027 0.000 0.986 56 G CA 0.545 45.648 45.100 0.004 0.000 0.683 56 G HN 0.878 nan 8.290 nan 0.000 0.527 57 V N 1.317 121.245 119.914 0.024 0.000 2.789 57 V HA 0.826 4.945 4.120 -0.001 0.000 0.311 57 V C 0.403 176.514 176.094 0.028 0.000 1.073 57 V CA -0.384 61.936 62.300 0.033 0.000 0.921 57 V CB 2.144 33.984 31.823 0.029 0.000 1.009 57 V HN 0.767 nan 8.190 nan 0.000 0.426 58 I N 0.402 120.993 120.570 0.035 0.000 3.264 58 I HA 0.873 5.042 4.170 -0.001 0.000 0.315 58 I C 0.042 176.175 176.117 0.027 0.000 1.154 58 I CA -0.630 60.686 61.300 0.027 0.000 0.962 58 I CB 2.539 40.555 38.000 0.027 0.000 1.265 58 I HN 0.677 nan 8.210 nan 0.000 0.463 59 T N -1.137 113.429 114.554 0.021 0.000 2.881 59 T HA 0.317 4.666 4.350 -0.001 0.000 0.278 59 T C 0.762 175.477 174.700 0.024 0.000 0.982 59 T CA -0.473 61.639 62.100 0.019 0.000 0.989 59 T CB 1.805 70.681 68.868 0.013 0.000 1.058 59 T HN 0.897 nan 8.240 nan 0.000 0.529 60 K N 0.096 120.509 120.400 0.021 0.000 2.057 60 K HA -0.166 4.153 4.320 -0.001 0.000 0.207 60 K C 1.533 178.151 176.600 0.030 0.000 1.049 60 K CA 1.874 58.176 56.287 0.025 0.000 0.931 60 K CB -0.435 32.075 32.500 0.017 0.000 0.714 60 K HN 0.651 nan 8.250 nan 0.000 0.440 61 D N 0.696 121.109 120.400 0.022 0.000 2.104 61 D HA -0.157 4.482 4.640 -0.001 0.000 0.194 61 D C 1.697 178.014 176.300 0.028 0.000 0.994 61 D CA 1.434 55.446 54.000 0.021 0.000 0.830 61 D CB 0.036 40.842 40.800 0.011 0.000 0.959 61 D HN 0.335 nan 8.370 nan 0.000 0.452 62 E N 0.020 120.234 120.200 0.022 0.000 2.077 62 E HA -0.136 4.213 4.350 -0.001 0.000 0.193 62 E C 2.087 178.705 176.600 0.031 0.000 0.989 62 E CA 0.986 57.397 56.400 0.018 0.000 0.800 62 E CB -0.101 29.605 29.700 0.009 0.000 0.746 62 E HN 0.242 nan 8.360 nan 0.000 0.452 63 A N 1.347 124.194 122.820 0.045 0.000 1.902 63 A HA -0.248 4.072 4.320 -0.001 0.000 0.217 63 A C 1.903 179.563 177.584 0.127 0.000 1.181 63 A CA 1.527 53.604 52.037 0.067 0.000 0.623 63 A CB -0.384 18.650 19.000 0.058 0.000 0.818 63 A HN 0.167 nan 8.150 nan 0.000 0.443 64 E N -0.708 119.569 120.200 0.130 0.000 2.150 64 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 64 E C 2.031 178.742 176.600 0.184 0.000 0.985 64 E CA 1.218 57.739 56.400 0.202 0.000 0.814 64 E CB -0.066 29.706 29.700 0.120 0.000 0.752 64 E HN 0.669 nan 8.360 nan 0.000 0.466 65 K N 1.019 121.482 120.400 0.105 0.000 2.025 65 K HA -0.104 4.215 4.320 -0.001 0.000 0.207 65 K C 2.039 178.699 176.600 0.100 0.000 1.049 65 K CA 0.807 57.139 56.287 0.074 0.000 0.933 65 K CB 0.010 32.529 32.500 0.032 0.000 0.714 65 K HN 0.043 nan 8.250 nan 0.000 0.438 66 L N 0.194 121.465 121.223 0.080 0.000 2.046 66 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 66 L C 2.407 179.438 176.870 0.269 0.000 1.077 66 L CA 0.907 55.771 54.840 0.041 0.000 0.747 66 L CB -0.517 41.449 42.059 -0.156 0.000 0.896 66 L HN 0.231 nan 8.230 nan 0.000 0.432 67 F N 1.591 121.641 119.950 0.167 0.000 2.102 67 F HA -0.212 4.314 4.527 -0.001 0.000 0.298 67 F C 2.442 178.447 175.800 0.341 0.000 1.105 67 F CA 1.450 59.627 58.000 0.295 0.000 1.239 67 F CB -0.617 38.540 39.000 0.261 0.000 0.991 67 F HN 0.120 nan 8.300 nan 0.000 0.474 68 N N 0.553 119.410 118.700 0.261 0.000 2.104 68 N HA -0.201 4.538 4.740 -0.001 0.000 0.190 68 N C 1.863 177.470 175.510 0.162 0.000 1.024 68 N CA 1.587 54.734 53.050 0.162 0.000 0.853 68 N CB -0.576 37.941 38.487 0.051 0.000 1.008 68 N HN 0.511 nan 8.380 nan 0.000 0.424 69 Q N 0.344 120.238 119.800 0.157 0.000 2.050 69 Q HA -0.115 4.224 4.340 -0.001 0.000 0.202 69 Q C 1.184 177.277 176.000 0.156 0.000 0.980 69 Q CA 1.221 57.101 55.803 0.128 0.000 0.840 69 Q CB -0.029 28.769 28.738 0.101 0.000 0.898 69 Q HN 0.350 nan 8.270 nan 0.000 0.424 70 D N -0.109 120.438 120.400 0.246 0.000 2.117 70 D HA -0.116 4.524 4.640 -0.001 0.000 0.197 70 D C 1.980 178.440 176.300 0.266 0.000 0.987 70 D CA 0.888 55.040 54.000 0.254 0.000 0.829 70 D CB -0.131 40.880 40.800 0.351 0.000 0.961 70 D HN 0.053 nan 8.370 nan 0.000 0.460 71 V N 1.010 121.080 119.914 0.259 0.000 2.358 71 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 71 V C 2.125 178.239 176.094 0.034 0.000 1.047 71 V CA 1.809 64.149 62.300 0.067 0.000 1.035 71 V CB -0.448 31.144 31.823 -0.386 0.000 0.658 71 V HN 0.084 nan 8.190 nan 0.000 0.452 72 D N 0.265 120.703 120.400 0.063 0.000 2.097 72 D HA -0.161 4.478 4.640 -0.001 0.000 0.195 72 D C 2.138 178.453 176.300 0.026 0.000 0.989 72 D CA 1.569 55.595 54.000 0.043 0.000 0.827 72 D CB -0.174 40.661 40.800 0.057 0.000 0.966 72 D HN 0.360 nan 8.370 nan 0.000 0.456 73 A N 0.456 123.301 122.820 0.042 0.000 1.908 73 A HA -0.031 4.288 4.320 -0.001 0.000 0.218 73 A C 2.366 179.952 177.584 0.003 0.000 1.181 73 A CA 2.353 54.402 52.037 0.020 0.000 0.627 73 A CB -1.139 17.875 19.000 0.024 0.000 0.818 73 A HN 0.338 nan 8.150 nan 0.000 0.445 74 A N -0.561 122.275 122.820 0.028 0.000 1.858 74 A HA -0.024 4.295 4.320 -0.001 0.000 0.216 74 A C 2.255 179.821 177.584 -0.031 0.000 1.190 74 A CA 1.885 53.936 52.037 0.022 0.000 0.617 74 A CB -1.089 17.978 19.000 0.112 0.000 0.827 74 A HN 0.417 nan 8.150 nan 0.000 0.443 75 V N -0.045 119.840 119.914 -0.048 0.000 2.255 75 V HA -0.308 3.811 4.120 -0.001 0.000 0.247 75 V C 2.662 178.667 176.094 -0.148 0.000 1.051 75 V CA 2.422 64.645 62.300 -0.128 0.000 1.018 75 V CB -0.844 30.922 31.823 -0.094 0.000 0.641 75 V HN 0.530 nan 8.190 nan 0.000 0.445 76 R N -0.092 120.358 120.500 -0.083 0.000 2.105 76 R HA -0.134 4.205 4.340 -0.001 0.000 0.239 76 R C 2.448 178.703 176.300 -0.075 0.000 1.135 76 R CA 1.503 57.559 56.100 -0.072 0.000 0.967 76 R CB -0.830 29.448 30.300 -0.037 0.000 0.861 76 R HN 0.623 nan 8.270 nan 0.000 0.442 77 G N 0.904 109.666 108.800 -0.063 0.000 2.418 77 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.217 77 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.217 77 G C 1.429 176.287 174.900 -0.070 0.000 1.158 77 G CA 0.562 45.630 45.100 -0.053 0.000 0.771 77 G HN 0.176 nan 8.290 nan 0.000 0.545 78 I N 0.458 120.965 120.570 -0.105 0.000 2.163 78 I HA -0.144 4.026 4.170 -0.001 0.000 0.243 78 I C 2.518 178.548 176.117 -0.145 0.000 1.085 78 I CA 0.829 62.051 61.300 -0.130 0.000 1.347 78 I CB -0.135 37.724 38.000 -0.235 0.000 1.044 78 I HN 0.116 nan 8.210 nan 0.000 0.408 79 L N -0.128 120.981 121.223 -0.189 0.000 2.456 79 L HA -0.109 4.230 4.340 -0.001 0.000 0.224 79 L C 2.353 179.180 176.870 -0.072 0.000 1.148 79 L CA 0.814 55.566 54.840 -0.147 0.000 0.825 79 L CB -0.433 41.531 42.059 -0.158 0.000 0.937 79 L HN 0.176 nan 8.230 nan 0.000 0.450 80 R N -0.776 119.688 120.500 -0.060 0.000 2.308 80 R HA 0.082 4.421 4.340 -0.001 0.000 0.202 80 R C 0.644 176.930 176.300 -0.024 0.000 0.898 80 R CA -0.156 55.923 56.100 -0.035 0.000 1.046 80 R CB 0.248 30.529 30.300 -0.032 0.000 1.026 80 R HN 0.197 nan 8.270 nan 0.000 0.512 81 N N 0.758 119.442 118.700 -0.026 0.000 2.422 81 N HA 0.063 4.802 4.740 -0.001 0.000 0.264 81 N C 0.462 175.971 175.510 -0.002 0.000 1.063 81 N CA 0.133 53.175 53.050 -0.013 0.000 0.959 81 N CB 1.758 40.237 38.487 -0.013 0.000 1.087 81 N HN 0.043 nan 8.380 nan 0.000 0.483 82 A N 4.398 127.219 122.820 0.002 0.000 2.019 82 A HA -0.135 4.184 4.320 -0.001 0.000 0.219 82 A C 1.910 179.502 177.584 0.014 0.000 1.164 82 A CA 1.450 53.491 52.037 0.007 0.000 0.644 82 A CB -0.000 19.003 19.000 0.005 0.000 0.805 82 A HN 0.717 nan 8.150 nan 0.000 0.449 83 K N -0.714 119.695 120.400 0.015 0.000 2.211 83 K HA 0.280 4.599 4.320 -0.001 0.000 0.201 83 K C 1.663 178.282 176.600 0.031 0.000 1.052 83 K CA 0.551 56.851 56.287 0.021 0.000 0.973 83 K CB -0.108 32.404 32.500 0.020 0.000 0.766 83 K HN 0.454 nan 8.250 nan 0.000 0.466 84 L N 0.473 121.715 121.223 0.031 0.000 2.162 84 L HA 0.017 4.357 4.340 -0.001 0.000 0.205 84 L C 2.367 179.285 176.870 0.079 0.000 1.086 84 L CA 0.802 55.672 54.840 0.050 0.000 0.778 84 L CB -0.315 41.763 42.059 0.032 0.000 0.928 84 L HN 0.101 nan 8.230 nan 0.000 0.446 85 K N 0.751 121.181 120.400 0.050 0.000 2.044 85 K HA -0.187 4.133 4.320 -0.001 0.000 0.210 85 K C -0.540 176.130 176.600 0.116 0.000 1.049 85 K CA 1.769 58.096 56.287 0.068 0.000 0.927 85 K CB -0.791 31.725 32.500 0.026 0.000 0.713 85 K HN 0.177 nan 8.250 nan 0.000 0.443 86 P HA -0.105 nan 4.420 nan 0.000 0.218 86 P C 1.481 178.835 177.300 0.089 0.000 1.149 86 P CA 0.932 64.077 63.100 0.074 0.000 0.817 86 P CB 0.011 31.738 31.700 0.045 0.000 0.785 87 V N -1.134 118.840 119.914 0.101 0.000 2.307 87 V HA -0.252 3.867 4.120 -0.001 0.000 0.245 87 V C 2.446 178.622 176.094 0.137 0.000 1.045 87 V CA 1.616 63.977 62.300 0.103 0.000 1.024 87 V CB -1.512 30.364 31.823 0.089 0.000 0.651 87 V HN -0.016 nan 8.190 nan 0.000 0.449 88 Y N 1.570 121.902 120.300 0.053 0.000 2.081 88 Y HA -0.303 4.245 4.550 -0.003 0.000 0.280 88 Y C 2.463 178.393 175.900 0.050 0.000 1.163 88 Y CA 2.244 60.377 58.100 0.055 0.000 1.135 88 Y CB -0.357 38.126 38.460 0.038 0.000 0.970 88 Y HN 0.306 nan 8.280 nan 0.000 0.498 89 D N -0.806 119.731 120.400 0.229 0.000 2.182 89 D HA -0.178 4.462 4.640 -0.001 0.000 0.201 89 D C 2.365 178.693 176.300 0.047 0.000 0.986 89 D CA 1.690 55.770 54.000 0.134 0.000 0.847 89 D CB -0.509 40.365 40.800 0.123 0.000 0.942 89 D HN 0.486 nan 8.370 nan 0.000 0.467 90 S N -0.607 115.123 115.700 0.050 0.000 2.522 90 S HA 0.013 4.482 4.470 -0.001 0.000 0.227 90 S C 1.002 175.631 174.600 0.048 0.000 0.986 90 S CA -0.106 58.121 58.200 0.045 0.000 0.929 90 S CB -0.128 63.103 63.200 0.051 0.000 0.769 90 S HN 0.083 nan 8.310 nan 0.000 0.529 91 L N 2.694 123.916 121.223 -0.001 0.000 2.416 91 L HA 0.407 4.746 4.340 -0.001 0.000 0.262 91 L C 0.544 177.366 176.870 -0.080 0.000 1.093 91 L CA -1.030 53.811 54.840 0.002 0.000 0.801 91 L CB 0.561 42.595 42.059 -0.042 0.000 1.191 91 L HN 0.351 nan 8.230 nan 0.000 0.459 92 D N 0.844 121.199 120.400 -0.074 0.000 2.398 92 D HA 0.083 4.722 4.640 -0.001 0.000 0.247 92 D C 0.794 176.988 176.300 -0.176 0.000 1.227 92 D CA -0.074 53.860 54.000 -0.110 0.000 0.980 92 D CB 1.310 42.041 40.800 -0.116 0.000 1.106 92 D HN 0.573 nan 8.370 nan 0.000 0.493 93 A N 0.765 123.498 122.820 -0.145 0.000 1.892 93 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 93 A C 2.423 179.883 177.584 -0.207 0.000 1.188 93 A CA 2.002 53.956 52.037 -0.139 0.000 0.631 93 A CB -1.044 17.925 19.000 -0.053 0.000 0.822 93 A HN 0.456 nan 8.150 nan 0.000 0.447 94 V N 0.050 119.782 119.914 -0.302 0.000 2.261 94 V HA -0.290 3.829 4.120 -0.001 0.000 0.246 94 V C 2.598 178.357 176.094 -0.558 0.000 1.047 94 V CA 2.327 64.287 62.300 -0.567 0.000 1.015 94 V CB -0.891 30.479 31.823 -0.755 0.000 0.642 94 V HN 0.543 nan 8.190 nan 0.000 0.446 95 R N -0.359 119.876 120.500 -0.442 0.000 2.152 95 R HA -0.100 4.240 4.340 -0.001 0.000 0.232 95 R C 2.481 178.615 176.300 -0.277 0.000 1.117 95 R CA 1.067 56.940 56.100 -0.378 0.000 0.981 95 R CB -0.338 29.831 30.300 -0.217 0.000 0.870 95 R HN 0.493 nan 8.270 nan 0.000 0.451 96 R N -0.090 120.242 120.500 -0.281 0.000 2.096 96 R HA -0.096 4.243 4.340 -0.001 0.000 0.235 96 R C 2.324 178.550 176.300 -0.122 0.000 1.127 96 R CA 1.399 57.318 56.100 -0.301 0.000 0.968 96 R CB -0.338 29.627 30.300 -0.558 0.000 0.861 96 R HN 0.250 nan 8.270 nan 0.000 0.440 97 C N -0.034 119.162 119.300 -0.174 0.000 2.425 97 C HA -0.053 4.406 4.460 -0.001 0.000 0.277 97 C C 2.879 177.762 174.990 -0.179 0.000 1.280 97 C CA 0.710 59.663 59.018 -0.109 0.000 1.744 97 C CB -0.905 26.810 27.740 -0.042 0.000 1.989 97 C HN 0.581 nan 8.230 nan 0.000 0.491 98 A N 0.063 122.650 122.820 -0.387 0.000 1.933 98 A HA -0.132 4.187 4.320 -0.001 0.000 0.218 98 A C 2.031 179.434 177.584 -0.302 0.000 1.175 98 A CA 1.571 53.264 52.037 -0.573 0.000 0.628 98 A CB -0.544 17.608 19.000 -1.415 0.000 0.814 98 A HN 0.514 nan 8.150 nan 0.000 0.444 99 L N -0.184 121.004 121.223 -0.057 0.000 2.109 99 L HA -0.008 4.331 4.340 -0.001 0.000 0.207 99 L C 2.145 179.092 176.870 0.130 0.000 1.086 99 L CA 1.471 56.445 54.840 0.224 0.000 0.760 99 L CB -0.330 41.923 42.059 0.324 0.000 0.910 99 L HN 0.421 nan 8.230 nan 0.000 0.437 100 I N -0.266 120.369 120.570 0.107 0.000 2.286 100 I HA -0.284 3.885 4.170 -0.001 0.000 0.248 100 I C 2.348 178.512 176.117 0.079 0.000 1.115 100 I CA 1.230 62.584 61.300 0.090 0.000 1.392 100 I CB -0.635 37.403 38.000 0.062 0.000 1.065 100 I HN 0.438 nan 8.210 nan 0.000 0.418 101 N N 1.565 120.285 118.700 0.034 0.000 2.069 101 N HA -0.203 4.537 4.740 -0.001 0.000 0.191 101 N C 1.966 177.556 175.510 0.132 0.000 1.031 101 N CA 1.822 54.911 53.050 0.065 0.000 0.852 101 N CB -0.119 38.392 38.487 0.040 0.000 1.018 101 N HN 0.278 nan 8.380 nan 0.000 0.423 102 M N -0.009 119.624 119.600 0.054 0.000 2.108 102 M HA -0.140 4.340 4.480 -0.001 0.000 0.261 102 M C 2.225 178.495 176.300 -0.051 0.000 1.066 102 M CA 1.112 56.361 55.300 -0.085 0.000 1.107 102 M CB -0.171 32.261 32.600 -0.281 0.000 1.356 102 M HN -0.039 nan 8.290 nan 0.000 0.406 103 V N -0.243 119.682 119.914 0.019 0.000 2.358 103 V HA -0.259 3.860 4.120 -0.001 0.000 0.246 103 V C 2.091 178.236 176.094 0.085 0.000 1.047 103 V CA 1.781 64.097 62.300 0.027 0.000 1.035 103 V CB -0.731 31.111 31.823 0.031 0.000 0.658 103 V HN 0.368 nan 8.190 nan 0.000 0.452 104 F N 0.609 120.560 119.950 0.002 0.000 2.126 104 F HA -0.253 4.273 4.527 -0.002 0.000 0.299 104 F C 2.599 178.428 175.800 0.048 0.000 1.096 104 F CA 2.422 60.444 58.000 0.037 0.000 1.255 104 F CB -0.152 38.888 39.000 0.067 0.000 0.997 104 F HN 0.120 nan 8.300 nan 0.000 0.479 105 Q N 0.052 120.041 119.800 0.315 0.000 2.049 105 Q HA -0.183 4.156 4.340 -0.001 0.000 0.198 105 Q C 1.996 178.048 176.000 0.086 0.000 0.971 105 Q CA 1.998 57.940 55.803 0.232 0.000 0.833 105 Q CB -0.093 28.814 28.738 0.281 0.000 0.896 105 Q HN 0.633 nan 8.270 nan 0.000 0.434 106 M N -2.495 117.117 119.600 0.020 0.000 2.313 106 M HA 0.394 4.873 4.480 -0.001 0.000 0.273 106 M C 0.400 176.690 176.300 -0.017 0.000 1.049 106 M CA 0.554 55.853 55.300 -0.001 0.000 1.004 106 M CB 1.328 33.907 32.600 -0.034 0.000 1.461 106 M HN 0.096 nan 8.290 nan 0.000 0.514 107 G N 2.015 110.793 108.800 -0.037 0.000 2.705 107 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.686 107 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.686 107 G C -0.136 174.748 174.900 -0.027 0.000 1.285 107 G CA 0.058 45.134 45.100 -0.040 0.000 0.800 107 G HN 0.566 nan 8.290 nan 0.000 0.611 108 E N -0.239 119.946 120.200 -0.025 0.000 2.058 108 E HA -0.171 4.178 4.350 -0.001 0.000 0.194 108 E C 2.622 179.221 176.600 -0.001 0.000 0.997 108 E CA 2.186 58.576 56.400 -0.016 0.000 0.801 108 E CB -0.127 29.561 29.700 -0.020 0.000 0.746 108 E HN 0.665 nan 8.360 nan 0.000 0.450 109 T N -0.342 114.213 114.554 0.002 0.000 2.708 109 T HA -0.136 4.213 4.350 -0.001 0.000 0.266 109 T C 1.750 176.476 174.700 0.042 0.000 1.037 109 T CA 1.177 63.287 62.100 0.016 0.000 1.146 109 T CB -0.706 68.167 68.868 0.009 0.000 0.865 109 T HN 0.394 nan 8.240 nan 0.000 0.435 110 G N 1.170 109.998 108.800 0.045 0.000 2.446 110 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.217 110 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.217 110 G C 1.701 176.699 174.900 0.163 0.000 1.168 110 G CA 1.012 46.172 45.100 0.099 0.000 0.771 110 G HN 0.451 nan 8.290 nan 0.000 0.551 111 V N 1.538 121.472 119.914 0.034 0.000 2.427 111 V HA -0.054 4.065 4.120 -0.001 0.000 0.248 111 V C 3.275 179.432 176.094 0.105 0.000 1.051 111 V CA 1.699 63.981 62.300 -0.031 0.000 1.048 111 V CB -0.768 30.970 31.823 -0.142 0.000 0.666 111 V HN 0.466 nan 8.190 nan 0.000 0.456 112 A N 0.742 123.607 122.820 0.075 0.000 2.076 112 A HA -0.074 4.245 4.320 -0.001 0.000 0.220 112 A C 2.215 179.857 177.584 0.097 0.000 1.160 112 A CA 1.613 53.691 52.037 0.070 0.000 0.653 112 A CB -0.844 18.178 19.000 0.037 0.000 0.801 112 A HN 0.564 nan 8.150 nan 0.000 0.455 113 G N -2.246 106.638 108.800 0.140 0.000 2.848 113 G HA2 0.176 4.135 3.960 -0.001 0.000 0.208 113 G HA3 0.176 4.135 3.960 -0.001 0.000 0.208 113 G C 0.264 175.198 174.900 0.058 0.000 1.152 113 G CA -0.062 45.087 45.100 0.082 0.000 0.789 113 G HN 0.362 nan 8.290 nan 0.000 0.531 114 F N 1.765 121.691 119.950 -0.039 0.000 2.894 114 F HA 0.254 4.780 4.527 -0.003 0.000 0.310 114 F C 1.959 177.734 175.800 -0.043 0.000 1.204 114 F CA -0.501 57.473 58.000 -0.043 0.000 1.290 114 F CB -0.186 38.769 39.000 -0.074 0.000 1.317 114 F HN -0.072 nan 8.300 nan 0.000 0.545 115 T N -0.284 114.311 114.554 0.067 0.000 2.624 115 T HA -0.267 4.082 4.350 -0.001 0.000 0.268 115 T C 2.042 176.753 174.700 0.019 0.000 1.041 115 T CA 1.978 64.097 62.100 0.031 0.000 1.159 115 T CB -0.077 68.792 68.868 0.002 0.000 0.863 115 T HN 0.343 nan 8.240 nan 0.000 0.434 116 N N 0.877 119.580 118.700 0.006 0.000 2.142 116 N HA -0.022 4.717 4.740 -0.001 0.000 0.186 116 N C 2.244 177.756 175.510 0.003 0.000 1.023 116 N CA 1.062 54.110 53.050 -0.004 0.000 0.852 116 N CB -0.615 37.862 38.487 -0.016 0.000 0.998 116 N HN 0.276 nan 8.380 nan 0.000 0.424 117 S N 1.483 117.205 115.700 0.037 0.000 2.370 117 S HA 0.004 4.473 4.470 -0.001 0.000 0.226 117 S C 2.166 176.746 174.600 -0.032 0.000 1.033 117 S CA 0.679 58.893 58.200 0.024 0.000 1.011 117 S CB -0.302 62.964 63.200 0.110 0.000 0.852 117 S HN 0.245 nan 8.310 nan 0.000 0.457 118 L N 0.958 122.178 121.223 -0.005 0.000 2.042 118 L HA -0.120 4.219 4.340 -0.001 0.000 0.210 118 L C 2.741 179.591 176.870 -0.033 0.000 1.076 118 L CA 1.365 56.189 54.840 -0.026 0.000 0.749 118 L CB -0.488 41.577 42.059 0.010 0.000 0.893 118 L HN 0.264 nan 8.230 nan 0.000 0.432 119 R N 0.291 120.774 120.500 -0.027 0.000 2.096 119 R HA -0.151 4.188 4.340 -0.001 0.000 0.235 119 R C 2.309 178.568 176.300 -0.070 0.000 1.127 119 R CA 1.422 57.499 56.100 -0.039 0.000 0.968 119 R CB -0.110 30.171 30.300 -0.032 0.000 0.861 119 R HN 0.293 nan 8.270 nan 0.000 0.440 120 M N 0.266 119.821 119.600 -0.076 0.000 2.175 120 M HA -0.126 4.354 4.480 -0.001 0.000 0.264 120 M C 2.119 178.319 176.300 -0.167 0.000 1.063 120 M CA 1.363 56.594 55.300 -0.115 0.000 1.119 120 M CB -0.040 32.507 32.600 -0.087 0.000 1.377 120 M HN 0.175 nan 8.290 nan 0.000 0.415 121 L N -0.415 120.740 121.223 -0.114 0.000 2.093 121 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 121 L C 2.588 179.396 176.870 -0.104 0.000 1.085 121 L CA 1.291 56.092 54.840 -0.065 0.000 0.755 121 L CB -0.596 41.452 42.059 -0.018 0.000 0.904 121 L HN 0.378 nan 8.230 nan 0.000 0.435 122 Q N 0.122 119.876 119.800 -0.076 0.000 2.170 122 Q HA -0.233 4.107 4.340 -0.001 0.000 0.203 122 Q C 1.854 177.777 176.000 -0.128 0.000 0.976 122 Q CA 1.379 57.146 55.803 -0.060 0.000 0.858 122 Q CB 0.124 28.843 28.738 -0.031 0.000 0.907 122 Q HN 0.549 nan 8.270 nan 0.000 0.433 123 Q N -0.084 119.604 119.800 -0.187 0.000 2.403 123 Q HA 0.037 4.376 4.340 -0.001 0.000 0.203 123 Q C -0.491 175.278 176.000 -0.385 0.000 0.932 123 Q CA 0.198 55.868 55.803 -0.221 0.000 0.945 123 Q CB 0.410 29.044 28.738 -0.173 0.000 1.045 123 Q HN 0.197 nan 8.270 nan 0.000 0.511 124 K N 0.335 120.333 120.400 -0.671 0.000 3.129 124 K HA -0.205 4.115 4.320 -0.001 0.000 0.273 124 K C -0.603 175.149 176.600 -1.414 0.000 1.123 124 K CA 0.561 56.008 56.287 -1.400 0.000 0.800 124 K CB -1.388 30.637 32.500 -0.791 0.000 1.238 124 K HN 0.268 nan 8.250 nan 0.000 0.492 125 R N 0.413 120.388 120.500 -0.874 0.000 3.570 125 R HA 0.103 4.442 4.340 -0.001 0.000 0.233 125 R C 0.753 176.884 176.300 -0.282 0.000 1.492 125 R CA -0.355 55.455 56.100 -0.484 0.000 1.504 125 R CB -0.204 29.938 30.300 -0.262 0.000 1.314 125 R HN 0.274 nan 8.270 nan 0.000 0.687 126 W N 0.745 122.045 121.300 0.001 0.000 2.315 126 W HA -0.242 4.418 4.660 0.000 0.000 0.323 126 W C 1.238 177.769 176.519 0.019 0.000 1.233 126 W CA 0.782 58.137 57.345 0.016 0.000 1.267 126 W CB -0.155 29.323 29.460 0.030 0.000 1.160 126 W HN 0.370 nan 8.180 nan 0.000 0.474 127 D N -0.007 120.524 120.400 0.218 0.000 2.144 127 D HA -0.152 4.487 4.640 -0.001 0.000 0.199 127 D C 1.814 178.160 176.300 0.077 0.000 0.984 127 D CA 1.664 55.741 54.000 0.129 0.000 0.834 127 D CB -0.456 40.400 40.800 0.093 0.000 0.955 127 D HN 0.299 nan 8.370 nan 0.000 0.465 128 E N 0.471 120.694 120.200 0.038 0.000 2.072 128 E HA -0.079 4.271 4.350 -0.001 0.000 0.191 128 E C 2.102 178.713 176.600 0.018 0.000 0.985 128 E CA 0.986 57.392 56.400 0.010 0.000 0.801 128 E CB -0.104 29.581 29.700 -0.025 0.000 0.750 128 E HN 0.226 nan 8.360 nan 0.000 0.452 129 A N 1.554 124.391 122.820 0.029 0.000 1.933 129 A HA -0.097 4.223 4.320 -0.001 0.000 0.218 129 A C 2.401 180.022 177.584 0.062 0.000 1.175 129 A CA 1.583 53.635 52.037 0.026 0.000 0.628 129 A CB -0.640 18.371 19.000 0.017 0.000 0.814 129 A HN 0.288 nan 8.150 nan 0.000 0.444 130 A N -0.688 122.195 122.820 0.105 0.000 1.933 130 A HA -0.109 4.210 4.320 -0.001 0.000 0.218 130 A C 2.239 179.859 177.584 0.060 0.000 1.175 130 A CA 1.804 53.914 52.037 0.122 0.000 0.628 130 A CB -0.481 18.602 19.000 0.138 0.000 0.814 130 A HN 0.530 nan 8.150 nan 0.000 0.444 131 M N -0.764 118.856 119.600 0.033 0.000 2.200 131 M HA -0.105 4.375 4.480 -0.001 0.000 0.265 131 M C 2.198 178.489 176.300 -0.016 0.000 1.066 131 M CA 1.315 56.608 55.300 -0.013 0.000 1.127 131 M CB -0.341 32.254 32.600 -0.010 0.000 1.379 131 M HN 0.607 nan 8.290 nan 0.000 0.420 132 N N 0.928 119.639 118.700 0.018 0.000 2.142 132 N HA -0.124 4.615 4.740 -0.001 0.000 0.186 132 N C 1.676 177.242 175.510 0.094 0.000 1.023 132 N CA 1.144 54.213 53.050 0.031 0.000 0.852 132 N CB -0.001 38.505 38.487 0.030 0.000 0.998 132 N HN 0.320 nan 8.380 nan 0.000 0.424 133 L N 0.958 122.277 121.223 0.160 0.000 2.127 133 L HA -0.144 4.196 4.340 -0.001 0.000 0.211 133 L C 2.542 179.605 176.870 0.322 0.000 1.089 133 L CA 1.215 56.269 54.840 0.357 0.000 0.757 133 L CB -0.389 41.911 42.059 0.401 0.000 0.899 133 L HN 0.192 nan 8.230 nan 0.000 0.434 134 A N -0.360 122.457 122.820 -0.005 0.000 2.067 134 A HA -0.132 4.187 4.320 -0.001 0.000 0.219 134 A C 1.341 178.750 177.584 -0.291 0.000 1.158 134 A CA 0.927 52.683 52.037 -0.469 0.000 0.661 134 A CB -0.272 18.274 19.000 -0.756 0.000 0.801 134 A HN 0.288 nan 8.150 nan 0.000 0.452 135 K N 1.647 122.008 120.400 -0.065 0.000 2.307 135 K HA 0.276 4.595 4.320 -0.001 0.000 0.240 135 K C -0.639 175.999 176.600 0.063 0.000 1.214 135 K CA 0.224 56.504 56.287 -0.011 0.000 1.149 135 K CB -0.009 32.479 32.500 -0.020 0.000 1.668 135 K HN 0.493 nan 8.250 nan 0.000 0.314 136 S N -1.118 114.677 115.700 0.159 0.000 2.570 136 S HA 0.294 4.763 4.470 -0.001 0.000 0.270 136 S C 0.534 175.297 174.600 0.273 0.000 1.149 136 S CA -1.185 57.144 58.200 0.214 0.000 0.837 136 S CB 1.906 65.369 63.200 0.438 0.000 1.124 136 S HN 0.472 nan 8.310 nan 0.000 0.465 137 R N -0.213 120.425 120.500 0.230 0.000 2.091 137 R HA -0.139 4.200 4.340 -0.001 0.000 0.238 137 R C 1.911 178.397 176.300 0.309 0.000 1.136 137 R CA 2.218 58.450 56.100 0.220 0.000 0.959 137 R CB -0.511 29.896 30.300 0.177 0.000 0.856 137 R HN 0.794 nan 8.270 nan 0.000 0.437 138 W N 0.623 122.060 121.300 0.228 0.000 2.302 138 W HA -0.326 4.334 4.660 -0.000 0.000 0.320 138 W C 1.898 178.554 176.519 0.229 0.000 1.241 138 W CA 2.027 59.521 57.345 0.248 0.000 1.264 138 W CB -1.045 28.638 29.460 0.372 0.000 1.154 138 W HN 0.216 nan 8.180 nan 0.000 0.483 139 Y N 1.507 121.792 120.300 -0.025 0.000 2.181 139 Y HA -0.230 4.319 4.550 -0.001 0.000 0.288 139 Y C 2.187 177.997 175.900 -0.150 0.000 1.146 139 Y CA 2.728 60.656 58.100 -0.287 0.000 1.164 139 Y CB -0.985 37.417 38.460 -0.098 0.000 0.982 139 Y HN 0.039 nan 8.280 nan 0.000 0.515 140 N N -0.698 118.075 118.700 0.122 0.000 2.309 140 N HA -0.164 4.576 4.740 -0.001 0.000 0.182 140 N C 1.619 177.098 175.510 -0.052 0.000 1.018 140 N CA 1.214 54.280 53.050 0.027 0.000 0.876 140 N CB -0.032 38.518 38.487 0.104 0.000 0.972 140 N HN 0.356 nan 8.380 nan 0.000 0.434 141 Q N -0.511 119.276 119.800 -0.022 0.000 2.123 141 Q HA 0.060 4.399 4.340 -0.001 0.000 0.196 141 Q C 0.477 176.428 176.000 -0.081 0.000 0.958 141 Q CA 1.064 56.853 55.803 -0.023 0.000 0.841 141 Q CB 0.014 28.782 28.738 0.050 0.000 0.915 141 Q HN 0.415 nan 8.270 nan 0.000 0.455 142 T N -1.878 112.583 114.554 -0.156 0.000 3.317 142 T HA 0.315 4.664 4.350 -0.001 0.000 0.361 142 T C -2.406 172.070 174.700 -0.374 0.000 1.499 142 T CA -1.605 60.381 62.100 -0.190 0.000 1.529 142 T CB 1.477 70.295 68.868 -0.082 0.000 0.997 142 T HN -0.128 nan 8.240 nan 0.000 0.624 143 P HA -0.059 nan 4.420 nan 0.000 0.216 143 P C 1.346 178.364 177.300 -0.470 0.000 1.153 143 P CA 0.984 63.680 63.100 -0.674 0.000 0.848 143 P CB 0.211 31.534 31.700 -0.627 0.000 0.787 144 N N -0.227 118.301 118.700 -0.287 0.000 2.142 144 N HA -0.140 4.599 4.740 -0.001 0.000 0.186 144 N C 1.993 177.396 175.510 -0.177 0.000 1.023 144 N CA 0.945 53.874 53.050 -0.201 0.000 0.852 144 N CB -0.644 37.757 38.487 -0.142 0.000 0.998 144 N HN 0.178 nan 8.380 nan 0.000 0.424 145 R N 0.934 121.340 120.500 -0.155 0.000 2.066 145 R HA 0.007 4.346 4.340 -0.001 0.000 0.232 145 R C 2.052 178.289 176.300 -0.105 0.000 1.131 145 R CA 1.333 57.391 56.100 -0.070 0.000 0.955 145 R CB -0.274 30.041 30.300 0.024 0.000 0.851 145 R HN 0.129 nan 8.270 nan 0.000 0.432 146 A N 1.574 124.174 122.820 -0.366 0.000 1.892 146 A HA -0.228 4.091 4.320 -0.001 0.000 0.218 146 A C 2.074 179.533 177.584 -0.209 0.000 1.188 146 A CA 1.946 53.582 52.037 -0.668 0.000 0.631 146 A CB -0.476 17.804 19.000 -1.201 0.000 0.822 146 A HN 0.399 nan 8.150 nan 0.000 0.447 147 K N -0.828 119.484 120.400 -0.146 0.000 2.103 147 K HA -0.144 4.176 4.320 -0.001 0.000 0.207 147 K C 2.340 178.940 176.600 0.000 0.000 1.048 147 K CA 1.519 57.807 56.287 0.003 0.000 0.930 147 K CB -0.180 32.302 32.500 -0.030 0.000 0.716 147 K HN 0.431 nan 8.250 nan 0.000 0.444 148 R N 0.244 120.707 120.500 -0.062 0.000 2.066 148 R HA -0.091 4.248 4.340 -0.001 0.000 0.232 148 R C 2.294 178.642 176.300 0.080 0.000 1.131 148 R CA 1.286 57.317 56.100 -0.116 0.000 0.955 148 R CB -0.395 29.676 30.300 -0.381 0.000 0.851 148 R HN 0.019 nan 8.270 nan 0.000 0.432 149 V N 1.480 121.507 119.914 0.188 0.000 2.358 149 V HA -0.224 3.895 4.120 -0.001 0.000 0.246 149 V C 2.278 178.513 176.094 0.235 0.000 1.047 149 V CA 1.654 64.100 62.300 0.242 0.000 1.035 149 V CB -0.394 31.687 31.823 0.430 0.000 0.658 149 V HN 0.278 nan 8.190 nan 0.000 0.452 150 I N 0.069 120.842 120.570 0.338 0.000 2.286 150 I HA -0.232 3.937 4.170 -0.001 0.000 0.248 150 I C 2.501 178.760 176.117 0.237 0.000 1.115 150 I CA 1.792 63.321 61.300 0.382 0.000 1.392 150 I CB -0.645 37.538 38.000 0.305 0.000 1.065 150 I HN 0.310 nan 8.210 nan 0.000 0.418 151 T N -0.014 114.617 114.554 0.129 0.000 2.867 151 T HA -0.133 4.216 4.350 -0.001 0.000 0.268 151 T C 1.894 176.605 174.700 0.019 0.000 1.057 151 T CA 1.800 63.941 62.100 0.069 0.000 1.136 151 T CB -0.264 68.622 68.868 0.031 0.000 0.874 151 T HN 0.377 nan 8.240 nan 0.000 0.466 152 T N 1.738 116.286 114.554 -0.010 0.000 2.708 152 T HA -0.053 4.297 4.350 -0.001 0.000 0.266 152 T C 1.536 176.090 174.700 -0.243 0.000 1.037 152 T CA 1.070 63.070 62.100 -0.166 0.000 1.146 152 T CB -0.472 68.275 68.868 -0.203 0.000 0.865 152 T HN 0.273 nan 8.240 nan 0.000 0.435 153 F N 1.193 121.088 119.950 -0.092 0.000 2.186 153 F HA 0.090 4.617 4.527 -0.001 0.000 0.299 153 F C 2.588 178.275 175.800 -0.189 0.000 1.090 153 F CA 0.631 58.553 58.000 -0.129 0.000 1.307 153 F CB -0.400 38.627 39.000 0.046 0.000 1.019 153 F HN -0.023 nan 8.300 nan 0.000 0.489 154 R N -0.163 120.414 120.500 0.128 0.000 2.075 154 R HA -0.139 4.200 4.340 -0.001 0.000 0.232 154 R C 2.208 178.454 176.300 -0.089 0.000 1.126 154 R CA 2.024 58.178 56.100 0.090 0.000 0.963 154 R CB -0.386 29.986 30.300 0.120 0.000 0.858 154 R HN 0.415 nan 8.270 nan 0.000 0.435 155 T N -4.509 109.960 114.554 -0.141 0.000 3.040 155 T HA 0.173 4.523 4.350 -0.001 0.000 0.252 155 T C 1.313 175.832 174.700 -0.300 0.000 1.064 155 T CA 0.692 62.685 62.100 -0.179 0.000 1.110 155 T CB 0.661 69.471 68.868 -0.097 0.000 0.921 155 T HN 0.394 nan 8.240 nan 0.000 0.480 156 G N 1.565 110.129 108.800 -0.394 0.000 2.148 156 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.254 156 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.254 156 G C 0.286 174.958 174.900 -0.379 0.000 0.981 156 G CA 0.895 45.731 45.100 -0.441 0.000 0.670 156 G HN 1.278 nan 8.290 nan 0.000 0.528 157 T N -4.567 109.796 114.554 -0.317 0.000 2.888 157 T HA 0.583 4.932 4.350 -0.001 0.000 0.288 157 T C 0.410 174.951 174.700 -0.265 0.000 1.063 157 T CA -0.403 61.540 62.100 -0.261 0.000 1.010 157 T CB 1.360 70.177 68.868 -0.084 0.000 1.214 157 T HN 0.283 nan 8.240 nan 0.000 0.533 158 W N 0.262 121.561 121.300 -0.001 0.000 3.388 158 W HA 0.231 4.891 4.660 -0.001 0.000 0.324 158 W C 0.952 177.537 176.519 0.111 0.000 1.250 158 W CA -0.567 56.815 57.345 0.061 0.000 1.809 158 W CB 0.087 29.559 29.460 0.019 0.000 1.083 158 W HN 0.731 nan 8.180 nan 0.000 0.685 159 D N 0.862 121.397 120.400 0.226 0.000 2.158 159 D HA -0.237 4.402 4.640 -0.001 0.000 0.197 159 D C 2.216 178.587 176.300 0.119 0.000 0.995 159 D CA 1.800 55.888 54.000 0.145 0.000 0.846 159 D CB -0.632 40.209 40.800 0.068 0.000 0.941 159 D HN 0.201 nan 8.370 nan 0.000 0.456 160 A N -0.473 122.410 122.820 0.105 0.000 2.121 160 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 160 A C 1.346 178.798 177.584 -0.220 0.000 1.154 160 A CA 0.884 52.875 52.037 -0.076 0.000 0.679 160 A CB -0.580 18.322 19.000 -0.162 0.000 0.795 160 A HN 0.290 nan 8.150 nan 0.000 0.458 161 Y N -0.628 119.740 120.300 0.113 0.000 2.467 161 Y HA 0.279 4.828 4.550 -0.002 0.000 0.250 161 Y C 0.927 176.856 175.900 0.049 0.000 1.155 161 Y CA 0.007 58.161 58.100 0.090 0.000 1.249 161 Y CB 0.309 38.852 38.460 0.138 0.000 1.146 161 Y HN 0.132 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.497 120.400 0.161 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.345 56.287 0.096 0.000 0.838 162 K CB 0.000 32.559 32.500 0.099 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543