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 1jqu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTLDA YKNL 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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 N N -0.490 118.213 118.700 0.005 0.000 2.229 2 N HA 0.457 5.196 4.740 -0.001 0.000 0.298 2 N C 0.354 175.889 175.510 0.042 0.000 1.114 2 N CA -0.822 52.252 53.050 0.040 0.000 0.776 2 N CB 1.584 40.111 38.487 0.067 0.000 1.501 2 N HN -0.034 nan 8.380 nan 0.000 0.474 3 I N 0.793 121.426 120.570 0.106 0.000 2.248 3 I HA -0.159 4.011 4.170 -0.001 0.000 0.248 3 I C 1.309 177.547 176.117 0.201 0.000 1.107 3 I CA 1.370 62.765 61.300 0.159 0.000 1.373 3 I CB -0.575 37.566 38.000 0.236 0.000 1.055 3 I HN 0.794 nan 8.210 nan 0.000 0.418 4 F N 1.931 121.886 119.950 0.008 0.000 2.098 4 F HA -0.203 4.323 4.527 -0.001 0.000 0.294 4 F C 2.454 177.965 175.800 -0.482 0.000 1.107 4 F CA 1.889 59.575 58.000 -0.523 0.000 1.234 4 F CB -0.659 38.102 39.000 -0.398 0.000 1.002 4 F HN 0.298 nan 8.300 nan 0.000 0.472 5 E N 0.462 120.534 120.200 -0.213 0.000 2.409 5 E HA -0.242 4.107 4.350 -0.001 0.000 0.198 5 E C 2.129 178.492 176.600 -0.395 0.000 1.024 5 E CA 1.531 57.747 56.400 -0.308 0.000 0.861 5 E CB -0.680 28.991 29.700 -0.049 0.000 0.788 5 E HN 0.676 nan 8.360 nan 0.000 0.521 6 M N -0.056 119.302 119.600 -0.403 0.000 2.193 6 M HA 0.021 4.500 4.480 -0.001 0.000 0.265 6 M C 1.450 177.385 176.300 -0.608 0.000 1.071 6 M CA 1.179 56.130 55.300 -0.581 0.000 1.140 6 M CB 0.095 32.402 32.600 -0.488 0.000 1.369 6 M HN 0.268 nan 8.290 nan 0.000 0.423 7 L N 0.216 121.130 121.223 -0.515 0.000 2.395 7 L HA 0.002 4.341 4.340 -0.001 0.000 0.218 7 L C 2.625 179.189 176.870 -0.510 0.000 1.130 7 L CA 0.754 55.298 54.840 -0.492 0.000 0.826 7 L CB -0.545 41.203 42.059 -0.519 0.000 0.941 7 L HN 0.328 nan 8.230 nan 0.000 0.451 8 R N 0.123 120.247 120.500 -0.627 0.000 2.066 8 R HA -0.151 4.188 4.340 -0.001 0.000 0.232 8 R C 2.156 178.267 176.300 -0.316 0.000 1.131 8 R CA 1.351 57.131 56.100 -0.533 0.000 0.955 8 R CB -0.087 29.854 30.300 -0.599 0.000 0.851 8 R HN 0.217 nan 8.270 nan 0.000 0.432 9 I N 1.543 121.938 120.570 -0.292 0.000 2.194 9 I HA -0.287 3.882 4.170 -0.001 0.000 0.246 9 I C 1.495 177.552 176.117 -0.100 0.000 1.093 9 I CA 1.556 62.761 61.300 -0.158 0.000 1.355 9 I CB -1.108 36.824 38.000 -0.114 0.000 1.046 9 I HN 0.227 nan 8.210 nan 0.000 0.413 10 D N 0.688 121.006 120.400 -0.137 0.000 2.191 10 D HA -0.085 4.555 4.640 -0.001 0.000 0.221 10 D C 2.052 178.322 176.300 -0.051 0.000 1.006 10 D CA 0.735 54.704 54.000 -0.052 0.000 0.910 10 D CB -0.350 40.431 40.800 -0.031 0.000 1.031 10 D HN 0.178 nan 8.370 nan 0.000 0.447 11 E N 0.814 120.964 120.200 -0.083 0.000 2.118 11 E HA 0.009 4.359 4.350 -0.001 0.000 0.195 11 E C 1.213 177.794 176.600 -0.032 0.000 0.992 11 E CA 1.065 57.456 56.400 -0.016 0.000 0.804 11 E CB -0.269 29.420 29.700 -0.018 0.000 0.741 11 E HN 0.406 nan 8.360 nan 0.000 0.458 12 G N 0.537 109.269 108.800 -0.113 0.000 2.699 12 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.686 12 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.686 12 G C -1.270 173.555 174.900 -0.126 0.000 1.301 12 G CA -0.251 44.776 45.100 -0.122 0.000 0.816 12 G HN 0.156 nan 8.290 nan 0.000 0.595 13 L N 0.912 122.061 121.223 -0.124 0.000 2.343 13 L HA 0.856 5.195 4.340 -0.001 0.000 0.278 13 L C -0.090 176.749 176.870 -0.051 0.000 0.996 13 L CA -0.944 53.848 54.840 -0.080 0.000 0.831 13 L CB 1.393 43.398 42.059 -0.089 0.000 1.232 13 L HN 0.661 nan 8.230 nan 0.000 0.413 14 R N 5.961 126.461 120.500 -0.000 0.000 2.439 14 R HA 0.426 4.765 4.340 -0.001 0.000 0.310 14 R C -0.116 176.236 176.300 0.087 0.000 0.955 14 R CA -0.482 55.621 56.100 0.004 0.000 0.853 14 R CB 1.632 31.889 30.300 -0.071 0.000 1.171 14 R HN 0.762 nan 8.270 nan 0.000 0.449 15 L N 1.544 122.804 121.223 0.062 0.000 2.653 15 L HA 0.271 4.610 4.340 -0.001 0.000 0.232 15 L C 0.406 177.324 176.870 0.080 0.000 1.169 15 L CA 0.537 55.420 54.840 0.072 0.000 0.951 15 L CB -0.038 42.049 42.059 0.048 0.000 1.181 15 L HN 0.249 nan 8.230 nan 0.000 0.460 16 K N 0.185 120.650 120.400 0.109 0.000 2.498 16 K HA 0.423 4.743 4.320 -0.001 0.000 0.254 16 K C -0.900 175.822 176.600 0.204 0.000 0.933 16 K CA -0.980 55.378 56.287 0.118 0.000 0.806 16 K CB 2.787 35.341 32.500 0.090 0.000 1.301 16 K HN -0.208 nan 8.250 nan 0.000 0.432 17 I N 4.035 124.706 120.570 0.169 0.000 2.752 17 I HA -0.055 4.114 4.170 -0.001 0.000 0.289 17 I C -0.030 176.282 176.117 0.326 0.000 1.197 17 I CA 0.682 62.104 61.300 0.203 0.000 1.432 17 I CB -0.354 37.682 38.000 0.061 0.000 1.359 17 I HN 0.433 nan 8.210 nan 0.000 0.571 18 Y N 4.026 124.451 120.300 0.209 0.000 2.818 18 Y HA 0.771 5.320 4.550 -0.001 0.000 0.322 18 Y C -1.137 174.886 175.900 0.206 0.000 1.323 18 Y CA -1.664 56.554 58.100 0.198 0.000 1.090 18 Y CB 1.076 39.606 38.460 0.117 0.000 1.328 18 Y HN 0.311 nan 8.280 nan 0.000 0.482 19 K N 1.942 122.359 120.400 0.030 0.000 2.244 19 K HA 0.260 4.580 4.320 -0.001 0.000 0.260 19 K C -1.006 175.549 176.600 -0.074 0.000 0.951 19 K CA -0.909 55.278 56.287 -0.166 0.000 0.826 19 K CB 1.364 33.769 32.500 -0.158 0.000 1.108 19 K HN 0.790 nan 8.250 nan 0.000 0.433 20 D N 0.754 121.059 120.400 -0.158 0.000 2.325 20 D HA -0.097 4.543 4.640 -0.001 0.000 0.262 20 D C 1.333 177.627 176.300 -0.011 0.000 1.263 20 D CA -0.015 53.980 54.000 -0.008 0.000 1.020 20 D CB -0.246 40.545 40.800 -0.016 0.000 1.117 20 D HN 0.554 nan 8.370 nan 0.000 0.545 21 T N -2.080 112.469 114.554 -0.008 0.000 2.580 21 T HA -0.285 4.064 4.350 -0.001 0.000 0.265 21 T C 1.344 175.973 174.700 -0.119 0.000 1.063 21 T CA 2.069 64.146 62.100 -0.039 0.000 1.170 21 T CB -0.856 67.998 68.868 -0.023 0.000 0.863 21 T HN 0.670 nan 8.240 nan 0.000 0.418 22 E N 2.045 122.113 120.200 -0.221 0.000 2.505 22 E HA 0.166 4.516 4.350 -0.001 0.000 0.197 22 E C 1.279 177.633 176.600 -0.410 0.000 1.111 22 E CA 0.491 56.687 56.400 -0.341 0.000 0.887 22 E CB -1.115 28.317 29.700 -0.448 0.000 0.913 22 E HN 0.912 nan 8.360 nan 0.000 0.517 23 G N 0.950 109.581 108.800 -0.281 0.000 2.171 23 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.238 23 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.238 23 G C -0.562 174.227 174.900 -0.184 0.000 1.039 23 G CA 0.095 45.063 45.100 -0.221 0.000 0.759 23 G HN 0.245 nan 8.290 nan 0.000 0.501 24 Y N -0.483 119.673 120.300 -0.240 0.000 2.334 24 Y HA 0.575 5.125 4.550 -0.001 0.000 0.328 24 Y C 0.662 176.373 175.900 -0.315 0.000 1.130 24 Y CA -2.253 55.694 58.100 -0.254 0.000 1.163 24 Y CB 0.614 38.985 38.460 -0.149 0.000 1.207 24 Y HN 0.192 nan 8.280 nan 0.000 0.471 25 Y N 1.505 121.820 120.300 0.025 0.000 2.496 25 Y HA 0.344 4.893 4.550 -0.001 0.000 0.334 25 Y C 0.913 176.730 175.900 -0.138 0.000 1.080 25 Y CA -0.138 57.916 58.100 -0.078 0.000 1.355 25 Y CB 0.550 38.987 38.460 -0.038 0.000 1.193 25 Y HN 0.532 nan 8.280 nan 0.000 0.523 26 T N 3.378 117.879 114.554 -0.088 0.000 2.821 26 T HA 0.768 5.118 4.350 -0.001 0.000 0.306 26 T C -1.409 173.282 174.700 -0.016 0.000 1.313 26 T CA -0.692 61.336 62.100 -0.121 0.000 1.012 26 T CB 1.419 70.149 68.868 -0.231 0.000 1.298 26 T HN 0.571 nan 8.240 nan 0.000 0.502 27 I N 0.279 120.970 120.570 0.202 0.000 3.191 27 I HA 0.627 4.797 4.170 -0.001 0.000 0.313 27 I C 1.081 177.400 176.117 0.337 0.000 1.193 27 I CA 0.458 61.946 61.300 0.313 0.000 0.968 27 I CB 1.510 39.643 38.000 0.220 0.000 1.262 27 I HN 1.289 nan 8.210 nan 0.000 0.456 28 G N 4.068 113.032 108.800 0.273 0.000 2.634 28 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.309 28 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.309 28 G C 0.130 175.167 174.900 0.227 0.000 1.265 28 G CA 0.391 45.621 45.100 0.217 0.000 0.998 28 G HN 0.711 nan 8.290 nan 0.000 0.551 29 I N 2.720 123.429 120.570 0.231 0.000 2.224 29 I HA 0.384 4.553 4.170 -0.001 0.000 0.293 29 I C 1.668 178.003 176.117 0.364 0.000 1.155 29 I CA 0.808 62.224 61.300 0.193 0.000 1.297 29 I CB -0.605 37.425 38.000 0.049 0.000 1.487 29 I HN 1.693 nan 8.210 nan 0.000 0.564 30 G N 3.914 112.925 108.800 0.351 0.000 2.258 30 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.274 30 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.274 30 G C 0.227 175.329 174.900 0.336 0.000 1.021 30 G CA 0.424 45.744 45.100 0.367 0.000 0.798 30 G HN 0.806 nan 8.290 nan 0.000 0.507 31 H N -0.587 118.628 119.070 0.242 0.000 2.690 31 H HA 0.572 5.128 4.556 -0.001 0.000 0.314 31 H C 0.494 175.877 175.328 0.091 0.000 1.069 31 H CA -0.705 55.439 56.048 0.160 0.000 1.436 31 H CB 0.800 30.658 29.762 0.159 0.000 1.462 31 H HN 0.327 nan 8.280 nan 0.000 0.511 32 L N 5.176 126.127 121.223 -0.453 0.000 2.399 32 L HA 0.223 4.562 4.340 -0.001 0.000 0.266 32 L C -0.465 176.203 176.870 -0.338 0.000 1.114 32 L CA 0.173 54.837 54.840 -0.293 0.000 0.804 32 L CB 0.623 42.546 42.059 -0.227 0.000 1.146 32 L HN 0.891 nan 8.230 nan 0.000 0.451 33 L N 0.908 122.052 121.223 -0.132 0.000 2.675 33 L HA 0.345 4.685 4.340 -0.001 0.000 0.178 33 L C 0.359 177.181 176.870 -0.081 0.000 1.135 33 L CA 0.231 55.044 54.840 -0.045 0.000 0.855 33 L CB 0.401 42.489 42.059 0.049 0.000 1.235 33 L HN 0.668 nan 8.230 nan 0.000 0.499 34 T N -1.357 113.140 114.554 -0.095 0.000 2.894 34 T HA 0.290 4.639 4.350 -0.001 0.000 0.309 34 T C -0.149 174.355 174.700 -0.327 0.000 1.208 34 T CA -0.510 61.505 62.100 -0.142 0.000 1.016 34 T CB 2.269 71.120 68.868 -0.028 0.000 1.192 34 T HN -0.017 nan 8.240 nan 0.000 0.491 35 K N 0.753 120.899 120.400 -0.424 0.000 2.361 35 K HA 0.187 4.507 4.320 -0.001 0.000 0.194 35 K C 0.813 177.304 176.600 -0.181 0.000 1.032 35 K CA -0.013 55.854 56.287 -0.701 0.000 1.048 35 K CB 0.394 32.541 32.500 -0.588 0.000 0.842 35 K HN 0.600 nan 8.250 nan 0.000 0.526 36 S N 1.407 117.062 115.700 -0.075 0.000 2.565 36 S HA 0.161 4.631 4.470 -0.001 0.000 0.276 36 S C -1.667 172.986 174.600 0.088 0.000 1.326 36 S CA -1.266 56.945 58.200 0.019 0.000 1.045 36 S CB 0.902 64.111 63.200 0.016 0.000 0.918 36 S HN -0.066 nan 8.310 nan 0.000 0.505 37 P HA -0.009 nan 4.420 nan 0.000 0.229 37 P C 0.260 177.697 177.300 0.229 0.000 1.150 37 P CA 0.309 63.481 63.100 0.121 0.000 0.765 37 P CB -0.214 31.531 31.700 0.075 0.000 0.783 38 S N 0.095 115.901 115.700 0.177 0.000 2.552 38 S HA 0.043 4.512 4.470 -0.001 0.000 0.289 38 S C 1.238 175.922 174.600 0.140 0.000 1.304 38 S CA -0.227 58.053 58.200 0.133 0.000 1.063 38 S CB 0.054 63.289 63.200 0.058 0.000 0.848 38 S HN 0.096 nan 8.310 nan 0.000 0.499 39 L N 3.691 124.918 121.223 0.006 0.000 2.408 39 L HA 0.126 4.466 4.340 -0.001 0.000 0.215 39 L C 1.159 177.896 176.870 -0.221 0.000 1.081 39 L CA 0.507 55.179 54.840 -0.279 0.000 0.840 39 L CB -0.057 41.917 42.059 -0.143 0.000 1.002 39 L HN 0.528 nan 8.230 nan 0.000 0.468 40 N N 0.201 118.845 118.700 -0.094 0.000 2.463 40 N HA 0.028 4.767 4.740 -0.001 0.000 0.181 40 N C 1.497 176.972 175.510 -0.058 0.000 1.078 40 N CA 0.927 53.936 53.050 -0.068 0.000 0.902 40 N CB 0.329 38.796 38.487 -0.032 0.000 0.970 40 N HN 0.319 nan 8.380 nan 0.000 0.451 41 A N 0.056 122.845 122.820 -0.051 0.000 2.030 41 A HA 0.345 4.665 4.320 -0.001 0.000 0.215 41 A C 2.180 179.738 177.584 -0.043 0.000 1.164 41 A CA 1.045 53.065 52.037 -0.029 0.000 0.697 41 A CB -0.297 18.703 19.000 0.000 0.000 0.827 41 A HN 0.222 nan 8.150 nan 0.000 0.457 42 A N 0.310 123.074 122.820 -0.095 0.000 1.854 42 A HA -0.059 4.260 4.320 -0.001 0.000 0.214 42 A C 2.047 179.582 177.584 -0.081 0.000 1.192 42 A CA 1.952 53.930 52.037 -0.100 0.000 0.611 42 A CB -0.435 18.404 19.000 -0.268 0.000 0.832 42 A HN 0.374 nan 8.150 nan 0.000 0.442 43 K N 0.278 120.609 120.400 -0.114 0.000 2.020 43 K HA -0.163 4.156 4.320 -0.001 0.000 0.212 43 K C 2.488 179.066 176.600 -0.036 0.000 1.050 43 K CA 1.736 57.982 56.287 -0.069 0.000 0.929 43 K CB -0.406 32.049 32.500 -0.074 0.000 0.714 43 K HN 0.537 nan 8.250 nan 0.000 0.443 44 S N 0.920 116.599 115.700 -0.036 0.000 2.377 44 S HA -0.248 4.221 4.470 -0.001 0.000 0.224 44 S C 1.781 176.375 174.600 -0.009 0.000 1.042 44 S CA 1.713 59.901 58.200 -0.020 0.000 1.086 44 S CB -0.421 62.768 63.200 -0.019 0.000 0.995 44 S HN 0.266 nan 8.310 nan 0.000 0.428 45 E N 1.049 121.245 120.200 -0.005 0.000 2.267 45 E HA -0.054 4.296 4.350 -0.001 0.000 0.197 45 E C 2.055 178.670 176.600 0.026 0.000 0.998 45 E CA 0.590 56.998 56.400 0.012 0.000 0.830 45 E CB -0.501 29.208 29.700 0.015 0.000 0.751 45 E HN 0.546 nan 8.360 nan 0.000 0.491 46 L N 1.125 122.358 121.223 0.018 0.000 2.044 46 L HA -0.170 4.169 4.340 -0.001 0.000 0.205 46 L C 1.493 178.370 176.870 0.011 0.000 1.075 46 L CA 1.565 56.420 54.840 0.025 0.000 0.747 46 L CB -0.231 41.839 42.059 0.017 0.000 0.903 46 L HN -0.012 nan 8.230 nan 0.000 0.435 47 D N 0.138 120.539 120.400 0.003 0.000 2.097 47 D HA -0.192 4.448 4.640 -0.001 0.000 0.195 47 D C 2.130 178.430 176.300 0.001 0.000 0.989 47 D CA 1.020 55.020 54.000 -0.000 0.000 0.827 47 D CB -0.123 40.674 40.800 -0.004 0.000 0.966 47 D HN 0.277 nan 8.370 nan 0.000 0.456 48 K N 0.812 121.214 120.400 0.003 0.000 2.074 48 K HA -0.132 4.187 4.320 -0.001 0.000 0.209 48 K C 2.089 178.692 176.600 0.004 0.000 1.048 48 K CA 1.305 57.594 56.287 0.004 0.000 0.926 48 K CB -0.239 32.265 32.500 0.006 0.000 0.713 48 K HN 0.117 nan 8.250 nan 0.000 0.444 49 A N 1.764 124.588 122.820 0.007 0.000 1.840 49 A HA -0.102 4.217 4.320 -0.001 0.000 0.214 49 A C 2.167 179.744 177.584 -0.012 0.000 1.198 49 A CA 1.008 53.044 52.037 -0.002 0.000 0.608 49 A CB -0.352 18.646 19.000 -0.003 0.000 0.839 49 A HN 0.070 nan 8.150 nan 0.000 0.443 50 I N -0.502 120.062 120.570 -0.010 0.000 2.226 50 I HA -0.026 4.143 4.170 -0.001 0.000 0.245 50 I C 1.751 177.864 176.117 -0.006 0.000 1.100 50 I CA 1.541 62.835 61.300 -0.009 0.000 1.374 50 I CB -2.150 35.848 38.000 -0.003 0.000 1.057 50 I HN 0.660 nan 8.210 nan 0.000 0.413 51 G N 2.513 111.311 108.800 -0.004 0.000 2.414 51 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.256 51 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.256 51 G C 0.194 175.092 174.900 -0.003 0.000 1.128 51 G CA 0.160 45.258 45.100 -0.004 0.000 0.944 51 G HN 0.791 nan 8.290 nan 0.000 0.500 52 R N -1.761 118.738 120.500 -0.003 0.000 3.971 52 R HA 0.239 4.579 4.340 -0.001 0.000 0.243 52 R C -0.778 175.521 176.300 -0.002 0.000 1.054 52 R CA -0.821 55.277 56.100 -0.002 0.000 1.243 52 R CB -0.233 30.066 30.300 -0.002 0.000 1.244 52 R HN 0.039 nan 8.270 nan 0.000 0.547 53 N N 2.106 120.804 118.700 -0.003 0.000 2.374 53 N HA -0.040 4.700 4.740 -0.001 0.000 0.298 53 N C 0.476 175.984 175.510 -0.003 0.000 1.273 53 N CA 0.936 53.984 53.050 -0.004 0.000 1.093 53 N CB 0.705 39.190 38.487 -0.004 0.000 1.486 53 N HN 0.640 nan 8.380 nan 0.000 0.488 54 T N -0.602 113.951 114.554 -0.001 0.000 3.023 54 T HA -0.058 4.291 4.350 -0.001 0.000 0.266 54 T C 0.929 175.629 174.700 0.001 0.000 1.093 54 T CA 0.293 62.395 62.100 0.002 0.000 1.129 54 T CB -0.198 68.674 68.868 0.007 0.000 0.899 54 T HN 0.633 nan 8.240 nan 0.000 0.491 55 N N 0.524 119.221 118.700 -0.005 0.000 2.776 55 N HA -0.152 4.587 4.740 -0.001 0.000 0.249 55 N C 0.854 176.359 175.510 -0.009 0.000 1.111 55 N CA 1.346 54.391 53.050 -0.009 0.000 0.711 55 N CB -1.592 36.892 38.487 -0.004 0.000 1.065 55 N HN 0.828 nan 8.380 nan 0.000 0.556 56 G N -1.993 106.802 108.800 -0.009 0.000 2.153 56 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.252 56 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.252 56 G C 0.091 175.003 174.900 0.022 0.000 0.994 56 G CA 0.821 45.918 45.100 -0.005 0.000 0.698 56 G HN 1.550 nan 8.290 nan 0.000 0.521 57 V N 1.042 120.969 119.914 0.022 0.000 2.623 57 V HA 0.829 4.949 4.120 -0.001 0.000 0.304 57 V C 0.101 176.212 176.094 0.029 0.000 1.054 57 V CA -0.588 61.731 62.300 0.032 0.000 0.882 57 V CB 1.644 33.483 31.823 0.027 0.000 1.002 57 V HN 0.999 nan 8.190 nan 0.000 0.424 58 I N 3.703 124.296 120.570 0.039 0.000 3.133 58 I HA 0.850 5.020 4.170 -0.001 0.000 0.311 58 I C 0.169 176.305 176.117 0.031 0.000 1.072 58 I CA -0.398 60.923 61.300 0.034 0.000 1.015 58 I CB 2.475 40.501 38.000 0.043 0.000 1.233 58 I HN 0.732 nan 8.210 nan 0.000 0.473 59 T N -0.717 113.852 114.554 0.024 0.000 2.912 59 T HA 0.292 4.641 4.350 -0.001 0.000 0.280 59 T C 0.868 175.582 174.700 0.024 0.000 0.989 59 T CA -0.719 61.391 62.100 0.017 0.000 0.995 59 T CB 1.779 70.651 68.868 0.005 0.000 1.077 59 T HN 0.719 nan 8.240 nan 0.000 0.531 60 K N 0.403 120.813 120.400 0.015 0.000 2.032 60 K HA -0.164 4.156 4.320 -0.001 0.000 0.209 60 K C 1.528 178.121 176.600 -0.012 0.000 1.048 60 K CA 1.823 58.120 56.287 0.017 0.000 0.927 60 K CB -0.675 31.823 32.500 -0.003 0.000 0.712 60 K HN 0.636 nan 8.250 nan 0.000 0.441 61 D N 1.029 121.408 120.400 -0.034 0.000 2.126 61 D HA -0.191 4.448 4.640 -0.001 0.000 0.190 61 D C 1.821 178.111 176.300 -0.018 0.000 1.001 61 D CA 1.437 55.408 54.000 -0.049 0.000 0.841 61 D CB -0.259 40.518 40.800 -0.038 0.000 0.949 61 D HN 0.415 nan 8.370 nan 0.000 0.446 62 E N 0.639 120.840 120.200 0.002 0.000 2.219 62 E HA -0.163 4.186 4.350 -0.001 0.000 0.198 62 E C 2.015 178.639 176.600 0.040 0.000 0.998 62 E CA 1.028 57.436 56.400 0.014 0.000 0.818 62 E CB -0.061 29.646 29.700 0.012 0.000 0.741 62 E HN 0.253 nan 8.360 nan 0.000 0.477 63 A N 1.377 124.240 122.820 0.071 0.000 1.855 63 A HA -0.244 4.075 4.320 -0.001 0.000 0.215 63 A C 2.116 179.837 177.584 0.229 0.000 1.191 63 A CA 1.589 53.713 52.037 0.145 0.000 0.613 63 A CB -0.496 18.611 19.000 0.179 0.000 0.829 63 A HN 0.252 nan 8.150 nan 0.000 0.442 64 E N 0.098 120.398 120.200 0.166 0.000 2.085 64 E HA -0.266 4.084 4.350 -0.001 0.000 0.194 64 E C 2.050 178.786 176.600 0.225 0.000 0.994 64 E CA 1.777 58.291 56.400 0.190 0.000 0.801 64 E CB -0.161 29.430 29.700 -0.182 0.000 0.743 64 E HN 0.572 nan 8.360 nan 0.000 0.453 65 K N 0.286 120.745 120.400 0.097 0.000 2.020 65 K HA -0.204 4.116 4.320 -0.001 0.000 0.212 65 K C 2.169 178.809 176.600 0.066 0.000 1.050 65 K CA 1.825 58.148 56.287 0.060 0.000 0.929 65 K CB -0.239 32.272 32.500 0.018 0.000 0.714 65 K HN 0.248 nan 8.250 nan 0.000 0.443 66 L N 0.149 121.407 121.223 0.058 0.000 2.141 66 L HA -0.131 4.208 4.340 -0.001 0.000 0.209 66 L C 2.462 179.415 176.870 0.139 0.000 1.094 66 L CA 0.757 55.586 54.840 -0.020 0.000 0.763 66 L CB -0.504 41.451 42.059 -0.174 0.000 0.908 66 L HN 0.198 nan 8.230 nan 0.000 0.437 67 F N 1.604 121.635 119.950 0.135 0.000 2.069 67 F HA -0.247 4.280 4.527 0.000 0.000 0.298 67 F C 2.133 178.070 175.800 0.229 0.000 1.113 67 F CA 1.994 60.147 58.000 0.255 0.000 1.214 67 F CB -0.602 38.599 39.000 0.335 0.000 0.978 67 F HN 0.105 nan 8.300 nan 0.000 0.474 68 N N 0.045 118.739 118.700 -0.011 0.000 2.061 68 N HA -0.298 4.442 4.740 -0.001 0.000 0.193 68 N C 1.791 177.228 175.510 -0.122 0.000 1.030 68 N CA 1.752 54.710 53.050 -0.152 0.000 0.856 68 N CB -0.409 38.076 38.487 -0.003 0.000 1.023 68 N HN 0.579 nan 8.380 nan 0.000 0.424 69 Q N 0.722 120.494 119.800 -0.045 0.000 2.124 69 Q HA -0.134 4.205 4.340 -0.001 0.000 0.202 69 Q C 0.895 176.865 176.000 -0.050 0.000 0.977 69 Q CA 1.210 56.990 55.803 -0.037 0.000 0.850 69 Q CB -0.118 28.611 28.738 -0.015 0.000 0.901 69 Q HN 0.311 nan 8.270 nan 0.000 0.429 70 D N 0.952 121.336 120.400 -0.027 0.000 2.117 70 D HA -0.111 4.528 4.640 -0.001 0.000 0.197 70 D C 2.079 178.276 176.300 -0.172 0.000 0.987 70 D CA 1.051 54.998 54.000 -0.088 0.000 0.829 70 D CB -0.085 40.746 40.800 0.053 0.000 0.961 70 D HN 0.093 nan 8.370 nan 0.000 0.460 71 V N 1.335 121.171 119.914 -0.130 0.000 2.427 71 V HA -0.183 3.936 4.120 -0.001 0.000 0.248 71 V C 1.815 177.861 176.094 -0.080 0.000 1.051 71 V CA 1.541 63.775 62.300 -0.110 0.000 1.048 71 V CB -0.298 31.304 31.823 -0.368 0.000 0.666 71 V HN 0.093 nan 8.190 nan 0.000 0.456 72 D N 0.521 120.867 120.400 -0.090 0.000 2.117 72 D HA -0.080 4.559 4.640 -0.001 0.000 0.198 72 D C 2.264 178.526 176.300 -0.063 0.000 0.982 72 D CA 1.562 55.526 54.000 -0.061 0.000 0.828 72 D CB -0.273 40.497 40.800 -0.051 0.000 0.967 72 D HN 0.421 nan 8.370 nan 0.000 0.464 73 A N 1.101 123.874 122.820 -0.077 0.000 1.978 73 A HA -0.083 4.236 4.320 -0.001 0.000 0.220 73 A C 2.276 179.805 177.584 -0.091 0.000 1.170 73 A CA 2.152 54.139 52.037 -0.083 0.000 0.636 73 A CB -0.536 18.405 19.000 -0.097 0.000 0.810 73 A HN 0.244 nan 8.150 nan 0.000 0.448 74 A N -0.781 121.981 122.820 -0.097 0.000 1.841 74 A HA 0.038 4.357 4.320 -0.001 0.000 0.214 74 A C 2.256 179.816 177.584 -0.039 0.000 1.195 74 A CA 1.633 53.633 52.037 -0.062 0.000 0.611 74 A CB -1.080 17.919 19.000 -0.002 0.000 0.835 74 A HN 0.362 nan 8.150 nan 0.000 0.443 75 V N 0.135 120.029 119.914 -0.033 0.000 2.255 75 V HA -0.288 3.831 4.120 -0.001 0.000 0.247 75 V C 2.684 178.714 176.094 -0.106 0.000 1.051 75 V CA 2.353 64.617 62.300 -0.061 0.000 1.018 75 V CB -0.749 31.051 31.823 -0.039 0.000 0.641 75 V HN 0.538 nan 8.190 nan 0.000 0.445 76 R N -0.396 120.055 120.500 -0.081 0.000 2.119 76 R HA -0.211 4.128 4.340 -0.001 0.000 0.246 76 R C 2.314 178.566 176.300 -0.079 0.000 1.146 76 R CA 1.746 57.799 56.100 -0.078 0.000 0.962 76 R CB -0.910 29.354 30.300 -0.059 0.000 0.863 76 R HN 0.638 nan 8.270 nan 0.000 0.442 77 G N 0.563 109.321 108.800 -0.071 0.000 2.402 77 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.216 77 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.216 77 G C 1.432 176.292 174.900 -0.066 0.000 1.162 77 G CA 0.415 45.480 45.100 -0.059 0.000 0.777 77 G HN 0.174 nan 8.290 nan 0.000 0.539 78 I N 0.410 120.928 120.570 -0.085 0.000 2.142 78 I HA -0.130 4.039 4.170 -0.001 0.000 0.240 78 I C 2.751 178.773 176.117 -0.159 0.000 1.078 78 I CA 0.764 61.999 61.300 -0.108 0.000 1.343 78 I CB -0.123 37.788 38.000 -0.148 0.000 1.046 78 I HN 0.102 nan 8.210 nan 0.000 0.405 79 L N 0.277 121.370 121.223 -0.217 0.000 2.051 79 L HA -0.239 4.100 4.340 -0.001 0.000 0.214 79 L C 1.708 178.511 176.870 -0.111 0.000 1.076 79 L CA 1.413 56.132 54.840 -0.202 0.000 0.758 79 L CB -0.595 41.359 42.059 -0.175 0.000 0.890 79 L HN 0.292 nan 8.230 nan 0.000 0.433 80 R N 0.244 120.695 120.500 -0.083 0.000 2.752 80 R HA 0.130 4.469 4.340 -0.001 0.000 0.279 80 R C 0.007 176.284 176.300 -0.039 0.000 1.212 80 R CA -0.052 56.017 56.100 -0.052 0.000 1.169 80 R CB -0.598 29.676 30.300 -0.044 0.000 1.286 80 R HN 0.279 nan 8.270 nan 0.000 0.564 81 N N 0.288 118.964 118.700 -0.041 0.000 2.399 81 N HA 0.182 4.921 4.740 -0.001 0.000 0.284 81 N C 0.234 175.738 175.510 -0.010 0.000 1.025 81 N CA -0.042 52.996 53.050 -0.020 0.000 0.885 81 N CB 2.002 40.480 38.487 -0.015 0.000 1.339 81 N HN 0.034 nan 8.380 nan 0.000 0.487 82 A N 3.987 126.806 122.820 -0.002 0.000 2.070 82 A HA -0.105 4.215 4.320 -0.001 0.000 0.220 82 A C 1.600 179.193 177.584 0.014 0.000 1.159 82 A CA 1.251 53.291 52.037 0.005 0.000 0.656 82 A CB -0.025 18.978 19.000 0.005 0.000 0.800 82 A HN 0.794 nan 8.150 nan 0.000 0.453 83 K N -0.659 119.753 120.400 0.019 0.000 2.308 83 K HA 0.254 4.573 4.320 -0.001 0.000 0.197 83 K C 1.492 178.115 176.600 0.038 0.000 1.049 83 K CA 0.607 56.912 56.287 0.029 0.000 0.991 83 K CB -0.065 32.456 32.500 0.035 0.000 0.836 83 K HN 0.452 nan 8.250 nan 0.000 0.500 84 L N 0.964 122.210 121.223 0.038 0.000 2.200 84 L HA 0.108 4.448 4.340 -0.001 0.000 0.200 84 L C 2.521 179.446 176.870 0.091 0.000 1.072 84 L CA 0.424 55.299 54.840 0.058 0.000 0.787 84 L CB -0.581 41.505 42.059 0.044 0.000 0.957 84 L HN 0.008 nan 8.230 nan 0.000 0.459 85 K N 1.245 121.672 120.400 0.045 0.000 2.030 85 K HA -0.230 4.090 4.320 -0.001 0.000 0.222 85 K C -0.539 176.149 176.600 0.146 0.000 1.056 85 K CA 2.569 58.886 56.287 0.049 0.000 0.957 85 K CB -1.121 31.374 32.500 -0.009 0.000 0.727 85 K HN 0.101 nan 8.250 nan 0.000 0.452 86 P HA -0.192 nan 4.420 nan 0.000 0.214 86 P C 1.431 178.796 177.300 0.109 0.000 1.163 86 P CA 1.722 64.875 63.100 0.089 0.000 0.889 86 P CB -0.076 31.656 31.700 0.053 0.000 0.790 87 V N -1.069 118.905 119.914 0.100 0.000 2.252 87 V HA -0.312 3.807 4.120 -0.001 0.000 0.249 87 V C 2.397 178.572 176.094 0.135 0.000 1.056 87 V CA 2.190 64.546 62.300 0.093 0.000 1.022 87 V CB -1.783 30.081 31.823 0.068 0.000 0.641 87 V HN 0.040 nan 8.190 nan 0.000 0.445 88 Y N 1.988 122.313 120.300 0.041 0.000 2.030 88 Y HA -0.329 4.221 4.550 -0.000 0.000 0.274 88 Y C 2.434 178.369 175.900 0.057 0.000 1.153 88 Y CA 2.286 60.417 58.100 0.053 0.000 1.115 88 Y CB -0.790 37.694 38.460 0.039 0.000 0.969 88 Y HN 0.310 nan 8.280 nan 0.000 0.488 89 D N 0.042 120.615 120.400 0.288 0.000 2.154 89 D HA -0.234 4.406 4.640 -0.001 0.000 0.190 89 D C 2.328 178.637 176.300 0.014 0.000 1.003 89 D CA 2.250 56.333 54.000 0.139 0.000 0.849 89 D CB -0.741 40.167 40.800 0.180 0.000 0.942 89 D HN 0.523 nan 8.370 nan 0.000 0.446 90 S N 0.418 116.147 115.700 0.049 0.000 2.419 90 S HA -0.118 4.351 4.470 -0.001 0.000 0.235 90 S C 1.226 175.864 174.600 0.063 0.000 1.019 90 S CA 0.432 58.663 58.200 0.053 0.000 0.982 90 S CB -0.432 62.805 63.200 0.063 0.000 0.789 90 S HN 0.215 nan 8.310 nan 0.000 0.490 91 L N 3.203 124.438 121.223 0.020 0.000 2.453 91 L HA 0.293 4.632 4.340 -0.001 0.000 0.261 91 L C 0.827 177.678 176.870 -0.032 0.000 1.179 91 L CA -0.771 54.087 54.840 0.030 0.000 0.813 91 L CB 0.205 42.270 42.059 0.010 0.000 1.110 91 L HN 0.205 nan 8.230 nan 0.000 0.466 92 D N 1.122 121.518 120.400 -0.007 0.000 2.447 92 D HA 0.183 4.823 4.640 -0.001 0.000 0.265 92 D C 0.827 177.090 176.300 -0.063 0.000 1.250 92 D CA -0.050 53.933 54.000 -0.028 0.000 1.046 92 D CB 1.052 41.843 40.800 -0.016 0.000 1.095 92 D HN 0.535 nan 8.370 nan 0.000 0.555 93 A N 0.237 123.027 122.820 -0.049 0.000 1.845 93 A HA -0.126 4.194 4.320 -0.001 0.000 0.215 93 A C 2.473 180.030 177.584 -0.046 0.000 1.195 93 A CA 1.894 53.904 52.037 -0.046 0.000 0.616 93 A CB -1.187 17.799 19.000 -0.024 0.000 0.832 93 A HN 0.400 nan 8.150 nan 0.000 0.443 94 V N 0.254 120.139 119.914 -0.049 0.000 2.453 94 V HA -0.297 3.822 4.120 -0.001 0.000 0.252 94 V C 2.585 178.631 176.094 -0.080 0.000 1.068 94 V CA 2.415 64.680 62.300 -0.059 0.000 1.070 94 V CB -0.829 30.952 31.823 -0.070 0.000 0.664 94 V HN 0.545 nan 8.190 nan 0.000 0.461 95 R N -1.136 119.319 120.500 -0.074 0.000 2.246 95 R HA 0.094 4.433 4.340 -0.001 0.000 0.199 95 R C 2.347 178.679 176.300 0.054 0.000 0.984 95 R CA -0.010 56.080 56.100 -0.017 0.000 1.015 95 R CB -0.136 30.163 30.300 -0.002 0.000 0.930 95 R HN 0.360 nan 8.270 nan 0.000 0.475 96 R N 0.853 121.339 120.500 -0.023 0.000 2.092 96 R HA 0.006 4.346 4.340 -0.001 0.000 0.231 96 R C 2.045 178.366 176.300 0.035 0.000 1.119 96 R CA 1.456 57.527 56.100 -0.047 0.000 0.970 96 R CB -0.348 29.856 30.300 -0.160 0.000 0.864 96 R HN 0.182 nan 8.270 nan 0.000 0.440 97 A N 0.890 123.712 122.820 0.004 0.000 1.929 97 A HA 0.035 4.355 4.320 -0.001 0.000 0.216 97 A C 2.335 179.900 177.584 -0.032 0.000 1.176 97 A CA 1.380 53.422 52.037 0.007 0.000 0.628 97 A CB -0.383 18.611 19.000 -0.011 0.000 0.816 97 A HN 0.309 nan 8.150 nan 0.000 0.444 98 A N -0.255 122.479 122.820 -0.143 0.000 1.933 98 A HA -0.062 4.258 4.320 -0.001 0.000 0.218 98 A C 2.138 179.668 177.584 -0.090 0.000 1.175 98 A CA 1.458 53.259 52.037 -0.393 0.000 0.628 98 A CB -0.514 17.698 19.000 -1.315 0.000 0.814 98 A HN 0.486 nan 8.150 nan 0.000 0.444 99 L N 0.014 121.338 121.223 0.168 0.000 2.046 99 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 99 L C 2.261 179.213 176.870 0.136 0.000 1.077 99 L CA 1.884 56.879 54.840 0.258 0.000 0.747 99 L CB -0.468 41.744 42.059 0.255 0.000 0.896 99 L HN 0.461 nan 8.230 nan 0.000 0.432 100 I N -0.501 120.145 120.570 0.127 0.000 2.546 100 I HA -0.247 3.923 4.170 -0.001 0.000 0.255 100 I C 2.244 178.446 176.117 0.141 0.000 1.163 100 I CA 0.622 62.002 61.300 0.135 0.000 1.457 100 I CB -0.691 37.397 38.000 0.146 0.000 1.092 100 I HN 0.381 nan 8.210 nan 0.000 0.434 101 N N 1.925 120.674 118.700 0.082 0.000 2.084 101 N HA -0.152 4.588 4.740 -0.001 0.000 0.190 101 N C 1.973 177.533 175.510 0.082 0.000 1.030 101 N CA 1.588 54.684 53.050 0.077 0.000 0.849 101 N CB -0.044 38.457 38.487 0.023 0.000 1.012 101 N HN 0.293 nan 8.380 nan 0.000 0.423 102 M N 0.076 119.649 119.600 -0.044 0.000 2.117 102 M HA -0.114 4.366 4.480 -0.001 0.000 0.262 102 M C 2.138 178.379 176.300 -0.099 0.000 1.065 102 M CA 1.123 56.286 55.300 -0.229 0.000 1.114 102 M CB -0.310 32.020 32.600 -0.450 0.000 1.361 102 M HN -0.068 nan 8.290 nan 0.000 0.408 103 V N -0.435 119.472 119.914 -0.011 0.000 2.667 103 V HA -0.202 3.918 4.120 -0.001 0.000 0.252 103 V C 2.111 178.242 176.094 0.062 0.000 1.065 103 V CA 1.379 63.690 62.300 0.017 0.000 1.083 103 V CB -0.908 30.928 31.823 0.023 0.000 0.692 103 V HN 0.286 nan 8.190 nan 0.000 0.468 104 F N 1.257 121.206 119.950 -0.003 0.000 2.113 104 F HA -0.199 4.327 4.527 -0.001 0.000 0.297 104 F C 2.626 178.451 175.800 0.041 0.000 1.103 104 F CA 2.370 60.386 58.000 0.027 0.000 1.248 104 F CB -0.154 38.878 39.000 0.053 0.000 0.999 104 F HN 0.240 nan 8.300 nan 0.000 0.475 105 Q N -0.204 119.778 119.800 0.304 0.000 2.036 105 Q HA -0.124 4.216 4.340 -0.001 0.000 0.195 105 Q C 2.116 178.193 176.000 0.128 0.000 0.971 105 Q CA 1.322 57.266 55.803 0.234 0.000 0.826 105 Q CB -0.305 28.587 28.738 0.258 0.000 0.896 105 Q HN 0.416 nan 8.270 nan 0.000 0.449 106 M N 0.252 119.886 119.600 0.056 0.000 2.073 106 M HA 0.148 4.627 4.480 -0.001 0.000 0.259 106 M C 0.807 177.136 176.300 0.048 0.000 1.079 106 M CA 1.703 57.038 55.300 0.059 0.000 1.131 106 M CB 0.152 32.774 32.600 0.037 0.000 1.316 106 M HN 0.485 nan 8.290 nan 0.000 0.415 107 G N -1.284 107.530 108.800 0.023 0.000 2.340 107 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.527 107 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.527 107 G C -0.140 174.768 174.900 0.013 0.000 1.381 107 G CA -0.332 44.772 45.100 0.006 0.000 1.001 107 G HN 0.208 nan 8.290 nan 0.000 0.626 108 E N -0.548 119.651 120.200 -0.002 0.000 2.033 108 E HA -0.161 4.188 4.350 -0.001 0.000 0.199 108 E C 2.429 179.044 176.600 0.025 0.000 1.011 108 E CA 2.407 58.808 56.400 0.002 0.000 0.815 108 E CB -0.269 29.423 29.700 -0.013 0.000 0.755 108 E HN 0.524 nan 8.360 nan 0.000 0.451 109 T N -0.188 114.381 114.554 0.025 0.000 2.643 109 T HA -0.118 4.231 4.350 -0.001 0.000 0.264 109 T C 1.702 176.443 174.700 0.068 0.000 1.045 109 T CA 1.647 63.769 62.100 0.035 0.000 1.155 109 T CB -0.842 68.039 68.868 0.021 0.000 0.863 109 T HN 0.452 nan 8.240 nan 0.000 0.420 110 G N 1.046 109.892 108.800 0.077 0.000 2.574 110 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.220 110 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.220 110 G C 1.635 176.724 174.900 0.316 0.000 1.173 110 G CA 1.357 46.533 45.100 0.126 0.000 0.772 110 G HN 0.470 nan 8.290 nan 0.000 0.585 111 V N 1.270 121.363 119.914 0.299 0.000 2.913 111 V HA 0.065 4.184 4.120 -0.001 0.000 0.260 111 V C 2.881 179.187 176.094 0.352 0.000 1.098 111 V CA 1.403 63.897 62.300 0.323 0.000 1.121 111 V CB -0.390 31.405 31.823 -0.046 0.000 0.714 111 V HN 0.492 nan 8.190 nan 0.000 0.487 112 A N 0.154 123.099 122.820 0.208 0.000 2.291 112 A HA 0.340 4.660 4.320 -0.001 0.000 0.220 112 A C 2.008 179.670 177.584 0.130 0.000 1.262 112 A CA 0.905 53.025 52.037 0.139 0.000 0.867 112 A CB -0.529 18.513 19.000 0.071 0.000 0.888 112 A HN 0.495 nan 8.150 nan 0.000 0.487 113 G N -0.812 108.089 108.800 0.168 0.000 2.651 113 G HA2 0.218 4.178 3.960 -0.001 0.000 0.207 113 G HA3 0.218 4.178 3.960 -0.001 0.000 0.207 113 G C 0.394 175.285 174.900 -0.015 0.000 1.131 113 G CA -0.147 44.938 45.100 -0.026 0.000 0.816 113 G HN 0.401 nan 8.290 nan 0.000 0.534 114 F N 3.597 123.550 119.950 0.005 0.000 2.575 114 F HA 0.164 4.690 4.527 -0.002 0.000 0.380 114 F C 2.006 177.805 175.800 -0.003 0.000 1.153 114 F CA 0.154 58.159 58.000 0.009 0.000 1.360 114 F CB -1.296 37.708 39.000 0.006 0.000 1.722 114 F HN -0.026 nan 8.300 nan 0.000 0.647 115 T N -2.442 112.188 114.554 0.128 0.000 2.867 115 T HA -0.219 4.130 4.350 -0.001 0.000 0.268 115 T C 1.973 176.710 174.700 0.062 0.000 1.057 115 T CA 1.187 63.333 62.100 0.076 0.000 1.136 115 T CB -0.336 68.557 68.868 0.041 0.000 0.874 115 T HN 0.489 nan 8.240 nan 0.000 0.466 116 N N 2.835 121.576 118.700 0.068 0.000 2.000 116 N HA -0.160 4.580 4.740 -0.001 0.000 0.198 116 N C 1.914 177.456 175.510 0.053 0.000 1.057 116 N CA 1.935 55.016 53.050 0.053 0.000 0.858 116 N CB -0.808 37.714 38.487 0.059 0.000 1.057 116 N HN 0.466 nan 8.380 nan 0.000 0.423 117 S N 1.430 117.183 115.700 0.089 0.000 2.428 117 S HA 0.106 4.575 4.470 -0.001 0.000 0.230 117 S C 2.222 176.821 174.600 -0.002 0.000 1.014 117 S CA 0.188 58.417 58.200 0.049 0.000 0.957 117 S CB -0.396 62.851 63.200 0.077 0.000 0.784 117 S HN 0.198 nan 8.310 nan 0.000 0.499 118 L N 1.770 123.012 121.223 0.032 0.000 1.990 118 L HA -0.227 4.112 4.340 -0.001 0.000 0.213 118 L C 3.003 179.866 176.870 -0.012 0.000 1.072 118 L CA 2.047 56.889 54.840 0.003 0.000 0.755 118 L CB -0.464 41.622 42.059 0.046 0.000 0.889 118 L HN 0.406 nan 8.230 nan 0.000 0.432 119 R N 0.192 120.691 120.500 -0.002 0.000 2.081 119 R HA -0.189 4.151 4.340 -0.001 0.000 0.235 119 R C 2.220 178.494 176.300 -0.043 0.000 1.131 119 R CA 1.609 57.699 56.100 -0.017 0.000 0.960 119 R CB -0.327 29.966 30.300 -0.011 0.000 0.856 119 R HN 0.286 nan 8.270 nan 0.000 0.436 120 M N 0.872 120.445 119.600 -0.044 0.000 2.108 120 M HA -0.173 4.306 4.480 -0.001 0.000 0.261 120 M C 2.350 178.582 176.300 -0.112 0.000 1.066 120 M CA 1.664 56.920 55.300 -0.073 0.000 1.107 120 M CB -0.280 32.294 32.600 -0.043 0.000 1.356 120 M HN 0.215 nan 8.290 nan 0.000 0.406 121 L N -0.390 120.793 121.223 -0.065 0.000 1.994 121 L HA -0.248 4.091 4.340 -0.001 0.000 0.208 121 L C 2.727 179.583 176.870 -0.024 0.000 1.071 121 L CA 1.523 56.364 54.840 0.002 0.000 0.745 121 L CB -0.699 41.329 42.059 -0.052 0.000 0.892 121 L HN 0.415 nan 8.230 nan 0.000 0.431 122 Q N -0.047 119.736 119.800 -0.028 0.000 2.112 122 Q HA -0.289 4.050 4.340 -0.001 0.000 0.206 122 Q C 1.969 177.912 176.000 -0.094 0.000 0.987 122 Q CA 1.720 57.511 55.803 -0.021 0.000 0.858 122 Q CB 0.015 28.746 28.738 -0.012 0.000 0.905 122 Q HN 0.523 nan 8.270 nan 0.000 0.420 123 Q N -0.227 119.486 119.800 -0.144 0.000 2.466 123 Q HA -0.024 4.315 4.340 -0.001 0.000 0.210 123 Q C -0.454 175.327 176.000 -0.364 0.000 0.961 123 Q CA 0.242 55.929 55.803 -0.192 0.000 0.953 123 Q CB 0.325 28.974 28.738 -0.149 0.000 1.011 123 Q HN 0.215 nan 8.270 nan 0.000 0.516 124 K N -0.087 119.948 120.400 -0.608 0.000 3.160 124 K HA -0.193 4.127 4.320 -0.001 0.000 0.280 124 K C -0.705 175.149 176.600 -1.243 0.000 1.154 124 K CA 0.572 56.037 56.287 -1.371 0.000 0.822 124 K CB -1.340 30.618 32.500 -0.904 0.000 1.239 124 K HN 0.288 nan 8.250 nan 0.000 0.489 125 R N 0.406 120.508 120.500 -0.663 0.000 4.518 125 R HA 0.066 4.406 4.340 -0.001 0.000 0.243 125 R C 0.963 177.192 176.300 -0.118 0.000 1.720 125 R CA -0.120 55.777 56.100 -0.339 0.000 1.526 125 R CB -0.417 29.778 30.300 -0.176 0.000 1.425 125 R HN 0.318 nan 8.270 nan 0.000 0.787 126 W N 1.076 122.370 121.300 -0.010 0.000 2.248 126 W HA -0.275 4.384 4.660 -0.001 0.000 0.328 126 W C 1.524 178.051 176.519 0.012 0.000 1.251 126 W CA 0.368 57.718 57.345 0.007 0.000 1.178 126 W CB -0.415 29.064 29.460 0.032 0.000 1.167 126 W HN 0.234 nan 8.180 nan 0.000 0.460 127 D N -0.037 120.525 120.400 0.270 0.000 2.254 127 D HA -0.213 4.426 4.640 -0.001 0.000 0.201 127 D C 1.933 178.286 176.300 0.089 0.000 0.998 127 D CA 1.923 56.011 54.000 0.146 0.000 0.885 127 D CB -0.419 40.442 40.800 0.102 0.000 0.915 127 D HN 0.508 nan 8.370 nan 0.000 0.460 128 E N -0.551 119.688 120.200 0.066 0.000 2.307 128 E HA 0.161 4.510 4.350 -0.001 0.000 0.195 128 E C 1.949 178.574 176.600 0.041 0.000 0.975 128 E CA 0.482 56.903 56.400 0.035 0.000 0.878 128 E CB -0.035 29.667 29.700 0.004 0.000 0.845 128 E HN 0.168 nan 8.360 nan 0.000 0.488 129 A N 2.160 125.015 122.820 0.059 0.000 1.929 129 A HA 0.131 4.450 4.320 -0.001 0.000 0.216 129 A C 2.488 180.116 177.584 0.074 0.000 1.176 129 A CA 1.488 53.554 52.037 0.048 0.000 0.628 129 A CB -0.540 18.481 19.000 0.036 0.000 0.816 129 A HN 0.315 nan 8.150 nan 0.000 0.444 130 A N -0.441 122.444 122.820 0.108 0.000 1.940 130 A HA -0.016 4.303 4.320 -0.001 0.000 0.219 130 A C 2.232 179.849 177.584 0.055 0.000 1.176 130 A CA 1.816 53.922 52.037 0.115 0.000 0.631 130 A CB -0.884 18.189 19.000 0.122 0.000 0.814 130 A HN 0.342 nan 8.150 nan 0.000 0.446 131 V N 1.015 120.951 119.914 0.037 0.000 2.237 131 V HA -0.282 3.838 4.120 -0.001 0.000 0.245 131 V C 2.254 178.353 176.094 0.008 0.000 1.046 131 V CA 2.179 64.481 62.300 0.004 0.000 1.007 131 V CB -0.893 30.935 31.823 0.008 0.000 0.638 131 V HN 0.610 nan 8.190 nan 0.000 0.445 132 N N -0.103 118.620 118.700 0.039 0.000 2.272 132 N HA -0.126 4.613 4.740 -0.001 0.000 0.185 132 N C 1.833 177.409 175.510 0.109 0.000 1.014 132 N CA 1.225 54.313 53.050 0.063 0.000 0.870 132 N CB -0.153 38.379 38.487 0.075 0.000 0.975 132 N HN 0.399 nan 8.380 nan 0.000 0.433 133 L N 1.183 122.482 121.223 0.127 0.000 1.970 133 L HA -0.197 4.143 4.340 -0.001 0.000 0.212 133 L C 2.669 179.607 176.870 0.114 0.000 1.071 133 L CA 1.286 56.261 54.840 0.225 0.000 0.751 133 L CB -0.734 41.475 42.059 0.251 0.000 0.889 133 L HN 0.120 nan 8.230 nan 0.000 0.432 134 A N 0.739 123.471 122.820 -0.146 0.000 1.915 134 A HA -0.239 4.081 4.320 -0.001 0.000 0.220 134 A C 1.286 178.697 177.584 -0.289 0.000 1.198 134 A CA 1.855 53.531 52.037 -0.601 0.000 0.647 134 A CB -0.814 17.856 19.000 -0.550 0.000 0.825 134 A HN 0.530 nan 8.150 nan 0.000 0.456 135 K N 1.243 121.602 120.400 -0.069 0.000 2.111 135 K HA 0.349 4.668 4.320 -0.001 0.000 0.249 135 K C -0.567 176.100 176.600 0.112 0.000 1.157 135 K CA 0.535 56.841 56.287 0.032 0.000 1.048 135 K CB -0.347 32.168 32.500 0.025 0.000 1.498 135 K HN 0.390 nan 8.250 nan 0.000 0.344 136 S N 0.572 116.384 115.700 0.186 0.000 2.547 136 S HA 0.288 4.757 4.470 -0.001 0.000 0.270 136 S C 0.809 175.562 174.600 0.255 0.000 1.150 136 S CA -1.263 57.084 58.200 0.245 0.000 0.850 136 S CB 1.646 65.099 63.200 0.422 0.000 1.118 136 S HN 0.545 nan 8.310 nan 0.000 0.461 137 R N 0.879 121.500 120.500 0.202 0.000 2.083 137 R HA -0.142 4.198 4.340 -0.001 0.000 0.237 137 R C 1.652 178.104 176.300 0.254 0.000 1.137 137 R CA 1.927 58.132 56.100 0.175 0.000 0.951 137 R CB -1.810 28.564 30.300 0.124 0.000 0.851 137 R HN 0.770 nan 8.270 nan 0.000 0.434 138 W N 1.768 123.184 121.300 0.193 0.000 2.301 138 W HA -0.309 4.351 4.660 0.000 0.000 0.325 138 W C 2.283 178.927 176.519 0.209 0.000 1.250 138 W CA 1.860 59.344 57.345 0.231 0.000 1.261 138 W CB -1.242 28.437 29.460 0.364 0.000 1.157 138 W HN 0.220 nan 8.180 nan 0.000 0.473 139 Y N 1.707 121.923 120.300 -0.140 0.000 2.193 139 Y HA -0.320 4.230 4.550 -0.001 0.000 0.285 139 Y C 2.215 177.968 175.900 -0.244 0.000 1.166 139 Y CA 2.639 60.503 58.100 -0.393 0.000 1.181 139 Y CB -1.009 37.367 38.460 -0.140 0.000 0.976 139 Y HN 0.012 nan 8.280 nan 0.000 0.520 140 N N -0.708 117.941 118.700 -0.085 0.000 2.463 140 N HA -0.081 4.658 4.740 -0.001 0.000 0.181 140 N C 1.466 176.895 175.510 -0.135 0.000 1.078 140 N CA 0.621 53.593 53.050 -0.130 0.000 0.902 140 N CB 0.026 38.516 38.487 0.005 0.000 0.970 140 N HN 0.436 nan 8.380 nan 0.000 0.451 141 Q N -0.915 118.822 119.800 -0.105 0.000 2.084 141 Q HA 0.070 4.410 4.340 -0.001 0.000 0.194 141 Q C 0.920 176.850 176.000 -0.117 0.000 0.969 141 Q CA 1.334 57.101 55.803 -0.059 0.000 0.829 141 Q CB -0.596 28.167 28.738 0.041 0.000 0.904 141 Q HN 0.434 nan 8.270 nan 0.000 0.464 142 T N -1.399 113.041 114.554 -0.190 0.000 3.313 142 T HA 0.228 4.577 4.350 -0.001 0.000 0.263 142 T C -2.020 172.452 174.700 -0.380 0.000 0.983 142 T CA -1.387 60.596 62.100 -0.195 0.000 0.963 142 T CB 0.511 69.354 68.868 -0.042 0.000 1.141 142 T HN -0.057 nan 8.240 nan 0.000 0.526 143 P HA -0.242 nan 4.420 nan 0.000 0.218 143 P C 0.927 177.961 177.300 -0.444 0.000 1.146 143 P CA 1.515 64.172 63.100 -0.738 0.000 0.820 143 P CB -0.087 31.158 31.700 -0.759 0.000 0.778 144 N N 1.701 120.237 118.700 -0.274 0.000 2.025 144 N HA -0.217 4.523 4.740 -0.001 0.000 0.194 144 N C 1.803 177.245 175.510 -0.114 0.000 1.044 144 N CA 1.822 54.777 53.050 -0.158 0.000 0.851 144 N CB -1.298 37.129 38.487 -0.100 0.000 1.036 144 N HN 0.297 nan 8.380 nan 0.000 0.422 145 R N 0.251 120.701 120.500 -0.083 0.000 2.100 145 R HA 0.356 4.696 4.340 -0.001 0.000 0.220 145 R C 2.169 178.473 176.300 0.007 0.000 1.091 145 R CA 0.942 57.055 56.100 0.022 0.000 0.986 145 R CB -0.800 29.569 30.300 0.115 0.000 0.888 145 R HN 0.220 nan 8.270 nan 0.000 0.444 146 A N 2.829 125.509 122.820 -0.233 0.000 1.884 146 A HA -0.290 4.029 4.320 -0.001 0.000 0.219 146 A C 2.146 179.644 177.584 -0.144 0.000 1.197 146 A CA 2.261 53.920 52.037 -0.630 0.000 0.637 146 A CB -0.697 17.387 19.000 -1.527 0.000 0.827 146 A HN 0.602 nan 8.150 nan 0.000 0.450 147 K N -0.763 119.605 120.400 -0.053 0.000 2.362 147 K HA -0.083 4.237 4.320 -0.001 0.000 0.200 147 K C 2.025 178.628 176.600 0.006 0.000 1.046 147 K CA 1.326 57.675 56.287 0.103 0.000 0.952 147 K CB -0.163 32.452 32.500 0.191 0.000 0.753 147 K HN 0.402 nan 8.250 nan 0.000 0.466 148 R N 0.764 121.234 120.500 -0.050 0.000 2.062 148 R HA -0.014 4.326 4.340 -0.001 0.000 0.229 148 R C 2.194 178.405 176.300 -0.149 0.000 1.128 148 R CA 1.038 57.034 56.100 -0.174 0.000 0.960 148 R CB -0.204 29.968 30.300 -0.213 0.000 0.855 148 R HN 0.046 nan 8.270 nan 0.000 0.432 149 V N 1.127 121.061 119.914 0.033 0.000 2.233 149 V HA -0.293 3.827 4.120 -0.001 0.000 0.247 149 V C 2.215 178.276 176.094 -0.055 0.000 1.050 149 V CA 2.079 64.389 62.300 0.016 0.000 1.010 149 V CB -0.345 31.657 31.823 0.298 0.000 0.637 149 V HN 0.329 nan 8.190 nan 0.000 0.444 150 I N -0.246 120.436 120.570 0.185 0.000 2.236 150 I HA -0.319 3.850 4.170 -0.001 0.000 0.249 150 I C 2.461 178.659 176.117 0.135 0.000 1.102 150 I CA 2.147 63.610 61.300 0.271 0.000 1.365 150 I CB -0.500 37.640 38.000 0.235 0.000 1.051 150 I HN 0.342 nan 8.210 nan 0.000 0.420 151 T N -0.934 113.628 114.554 0.014 0.000 2.821 151 T HA -0.188 4.162 4.350 -0.001 0.000 0.267 151 T C 2.000 176.650 174.700 -0.083 0.000 1.046 151 T CA 1.927 64.005 62.100 -0.036 0.000 1.139 151 T CB -0.416 68.399 68.868 -0.088 0.000 0.871 151 T HN 0.568 nan 8.240 nan 0.000 0.454 152 T N 0.407 114.866 114.554 -0.159 0.000 2.915 152 T HA -0.043 4.307 4.350 -0.001 0.000 0.269 152 T C 1.623 176.201 174.700 -0.204 0.000 1.071 152 T CA 0.710 62.690 62.100 -0.200 0.000 1.132 152 T CB -0.522 68.215 68.868 -0.218 0.000 0.878 152 T HN 0.179 nan 8.240 nan 0.000 0.479 153 F N 1.588 121.469 119.950 -0.116 0.000 2.098 153 F HA 0.344 4.870 4.527 -0.001 0.000 0.294 153 F C 2.825 178.453 175.800 -0.286 0.000 1.107 153 F CA 0.231 58.118 58.000 -0.188 0.000 1.234 153 F CB -0.772 38.211 39.000 -0.029 0.000 1.002 153 F HN 0.072 nan 8.300 nan 0.000 0.472 154 R N 0.110 120.667 120.500 0.094 0.000 2.113 154 R HA -0.202 4.137 4.340 -0.001 0.000 0.244 154 R C 2.145 178.393 176.300 -0.087 0.000 1.142 154 R CA 2.456 58.590 56.100 0.058 0.000 0.953 154 R CB -0.684 29.659 30.300 0.071 0.000 0.860 154 R HN 0.491 nan 8.270 nan 0.000 0.438 155 T N -5.359 109.114 114.554 -0.134 0.000 3.045 155 T HA 0.199 4.549 4.350 -0.001 0.000 0.239 155 T C 1.382 175.946 174.700 -0.227 0.000 1.008 155 T CA 0.985 62.999 62.100 -0.143 0.000 1.143 155 T CB 0.510 69.327 68.868 -0.085 0.000 0.894 155 T HN 0.375 nan 8.240 nan 0.000 0.451 156 G N 1.509 110.167 108.800 -0.237 0.000 2.163 156 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.213 156 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.213 156 G C 0.231 175.053 174.900 -0.130 0.000 0.991 156 G CA 0.334 45.296 45.100 -0.230 0.000 0.653 156 G HN 1.233 nan 8.290 nan 0.000 0.518 157 T N -1.527 112.963 114.554 -0.105 0.000 2.918 157 T HA 0.713 5.062 4.350 -0.001 0.000 0.286 157 T C 0.717 175.381 174.700 -0.061 0.000 1.026 157 T CA -0.848 61.212 62.100 -0.066 0.000 1.031 157 T CB 2.162 70.998 68.868 -0.052 0.000 1.046 157 T HN 0.322 nan 8.240 nan 0.000 0.479 158 L N 1.815 123.027 121.223 -0.019 0.000 2.928 158 L HA 0.221 4.560 4.340 -0.001 0.000 0.236 158 L C 0.994 177.873 176.870 0.015 0.000 1.290 158 L CA -0.183 54.679 54.840 0.037 0.000 1.099 158 L CB -0.277 41.845 42.059 0.104 0.000 1.437 158 L HN 0.725 nan 8.230 nan 0.000 0.493 159 D N 0.980 121.350 120.400 -0.050 0.000 2.178 159 D HA -0.137 4.502 4.640 -0.001 0.000 0.201 159 D C 2.171 178.403 176.300 -0.113 0.000 0.980 159 D CA 1.162 55.126 54.000 -0.059 0.000 0.842 159 D CB 0.340 41.106 40.800 -0.058 0.000 0.948 159 D HN 0.393 nan 8.370 nan 0.000 0.472 160 A N -0.188 122.491 122.820 -0.236 0.000 2.131 160 A HA -0.186 4.134 4.320 -0.001 0.000 0.220 160 A C 0.950 178.272 177.584 -0.437 0.000 1.158 160 A CA 0.956 52.769 52.037 -0.373 0.000 0.665 160 A CB -0.639 18.043 19.000 -0.530 0.000 0.795 160 A HN 0.258 nan 8.150 nan 0.000 0.460 161 Y N -0.645 119.625 120.300 -0.051 0.000 2.625 161 Y HA 0.250 4.799 4.550 -0.001 0.000 0.285 161 Y C 1.341 177.213 175.900 -0.046 0.000 1.168 161 Y CA -0.213 57.854 58.100 -0.054 0.000 1.250 161 Y CB 0.367 38.789 38.460 -0.064 0.000 1.130 161 Y HN 0.229 nan 8.280 nan 0.000 0.526 162 K N -0.461 119.960 120.400 0.036 0.000 2.402 162 K HA 0.161 4.481 4.320 -0.001 0.000 0.204 162 K C 0.523 177.122 176.600 -0.002 0.000 1.056 162 K CA 0.599 56.897 56.287 0.019 0.000 1.069 162 K CB 0.421 32.925 32.500 0.006 0.000 0.888 162 K HN 0.496 nan 8.250 nan 0.000 0.546 163 N N -0.421 118.270 118.700 -0.015 0.000 2.397 163 N HA 0.080 4.820 4.740 -0.001 0.000 0.190 163 N C 0.686 176.188 175.510 -0.013 0.000 1.099 163 N CA -0.262 52.776 53.050 -0.020 0.000 0.876 163 N CB 0.374 38.839 38.487 -0.037 0.000 1.143 163 N HN -0.103 nan 8.380 nan 0.000 0.468 164 L N 0.000 121.221 121.223 -0.004 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.844 54.840 0.007 0.000 0.813 164 L CB 0.000 42.067 42.059 0.013 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502