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 1l97_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNPFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA 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 0.000 175.638 176.300 -1.103 0.000 1.140 1 M CA 0.000 54.747 55.300 -0.922 0.000 0.988 1 M CB 0.000 32.044 32.600 -0.926 0.000 1.302 2 N N -0.844 117.185 118.700 -1.118 0.000 3.043 2 N HA 0.521 5.275 4.740 0.023 0.000 0.243 2 N C -3.015 172.136 175.510 -0.597 0.000 1.347 2 N CA -1.447 51.224 53.050 -0.631 0.000 0.896 2 N CB 1.186 39.513 38.487 -0.266 0.000 1.501 2 N HN 0.227 nan 8.380 nan 0.000 0.504 3 P HA 0.016 nan 4.420 nan 0.000 0.221 3 P C 0.923 178.212 177.300 -0.019 0.000 1.145 3 P CA 0.887 63.997 63.100 0.018 0.000 0.795 3 P CB -0.020 31.820 31.700 0.233 0.000 0.775 4 F N 0.833 120.620 119.950 -0.271 0.000 2.219 4 F HA -0.001 4.534 4.527 0.013 0.000 0.294 4 F C 1.988 177.446 175.800 -0.569 0.000 1.086 4 F CA 1.146 58.715 58.000 -0.719 0.000 1.330 4 F CB -0.237 38.434 39.000 -0.549 0.000 1.047 4 F HN -0.260 nan 8.300 nan 0.000 0.495 5 E N 0.448 120.426 120.200 -0.369 0.000 2.204 5 E HA -0.225 4.139 4.350 0.023 0.000 0.194 5 E C 2.254 178.566 176.600 -0.480 0.000 0.989 5 E CA 1.022 57.161 56.400 -0.434 0.000 0.824 5 E CB -0.473 29.056 29.700 -0.286 0.000 0.756 5 E HN 0.520 nan 8.360 nan 0.000 0.477 6 M N -0.111 119.167 119.600 -0.536 0.000 2.159 6 M HA -0.159 4.334 4.480 0.023 0.000 0.263 6 M C 1.737 177.774 176.300 -0.437 0.000 1.063 6 M CA 1.281 56.207 55.300 -0.624 0.000 1.110 6 M CB 0.080 32.316 32.600 -0.607 0.000 1.374 6 M HN 0.061 nan 8.290 nan 0.000 0.411 7 L N -0.760 120.191 121.223 -0.453 0.000 2.446 7 L HA -0.010 4.344 4.340 0.023 0.000 0.219 7 L C 2.559 179.193 176.870 -0.393 0.000 1.116 7 L CA 0.268 54.888 54.840 -0.368 0.000 0.844 7 L CB -0.548 41.313 42.059 -0.331 0.000 0.970 7 L HN 0.244 nan 8.230 nan 0.000 0.457 8 R N 0.772 120.916 120.500 -0.593 0.000 2.091 8 R HA -0.156 4.198 4.340 0.023 0.000 0.238 8 R C 2.082 178.223 176.300 -0.266 0.000 1.136 8 R CA 1.862 57.636 56.100 -0.544 0.000 0.959 8 R CB -0.351 29.567 30.300 -0.638 0.000 0.856 8 R HN 0.346 nan 8.270 nan 0.000 0.437 9 I N 0.306 120.763 120.570 -0.187 0.000 2.406 9 I HA -0.186 3.998 4.170 0.023 0.000 0.249 9 I C 1.591 177.710 176.117 0.003 0.000 1.122 9 I CA 0.979 62.250 61.300 -0.048 0.000 1.431 9 I CB -0.145 37.894 38.000 0.065 0.000 1.087 9 I HN 0.056 nan 8.210 nan 0.000 0.424 10 D N 0.467 120.875 120.400 0.014 0.000 2.106 10 D HA -0.101 4.553 4.640 0.023 0.000 0.203 10 D C 2.178 178.505 176.300 0.046 0.000 0.977 10 D CA 1.112 55.149 54.000 0.061 0.000 0.844 10 D CB -0.027 40.831 40.800 0.096 0.000 1.002 10 D HN 0.166 nan 8.370 nan 0.000 0.461 11 E N -0.051 120.163 120.200 0.023 0.000 2.216 11 E HA 0.252 4.615 4.350 0.023 0.000 0.192 11 E C 1.100 177.715 176.600 0.024 0.000 0.973 11 E CA 0.683 57.121 56.400 0.064 0.000 0.851 11 E CB 0.538 30.315 29.700 0.129 0.000 0.804 11 E HN 0.232 nan 8.360 nan 0.000 0.477 12 G N 1.324 110.100 108.800 -0.040 0.000 2.662 12 G HA2 -0.132 3.842 3.960 0.023 0.000 0.686 12 G HA3 -0.132 3.842 3.960 0.023 0.000 0.686 12 G C -1.166 173.689 174.900 -0.075 0.000 1.271 12 G CA -0.276 44.782 45.100 -0.070 0.000 0.816 12 G HN 0.153 nan 8.290 nan 0.000 0.608 13 L N 0.340 121.509 121.223 -0.090 0.000 2.346 13 L HA 0.995 5.349 4.340 0.023 0.000 0.274 13 L C -0.044 176.814 176.870 -0.019 0.000 1.007 13 L CA -0.978 53.834 54.840 -0.047 0.000 0.818 13 L CB 1.674 43.680 42.059 -0.089 0.000 1.284 13 L HN 0.713 nan 8.230 nan 0.000 0.424 14 R N 5.684 126.221 120.500 0.062 0.000 2.483 14 R HA 0.402 4.756 4.340 0.023 0.000 0.303 14 R C -0.391 175.998 176.300 0.149 0.000 0.987 14 R CA -0.425 55.712 56.100 0.062 0.000 0.881 14 R CB 1.561 31.898 30.300 0.062 0.000 1.177 14 R HN 0.821 nan 8.270 nan 0.000 0.451 15 L N 1.044 122.326 121.223 0.099 0.000 2.628 15 L HA 0.306 4.660 4.340 0.023 0.000 0.229 15 L C 0.582 177.517 176.870 0.108 0.000 1.137 15 L CA 0.365 55.267 54.840 0.103 0.000 0.909 15 L CB 0.126 42.225 42.059 0.066 0.000 1.137 15 L HN 0.239 nan 8.230 nan 0.000 0.470 16 K N 1.106 121.589 120.400 0.139 0.000 2.443 16 K HA 0.415 4.748 4.320 0.023 0.000 0.252 16 K C -0.298 176.444 176.600 0.236 0.000 0.933 16 K CA -0.842 55.530 56.287 0.141 0.000 0.792 16 K CB 2.314 34.876 32.500 0.102 0.000 1.185 16 K HN -0.129 nan 8.250 nan 0.000 0.425 17 I N 4.959 125.641 120.570 0.188 0.000 3.163 17 I HA -0.236 3.948 4.170 0.023 0.000 0.332 17 I C -0.179 176.155 176.117 0.361 0.000 1.205 17 I CA 1.003 62.433 61.300 0.216 0.000 1.473 17 I CB -0.226 37.832 38.000 0.098 0.000 1.300 17 I HN 0.532 nan 8.210 nan 0.000 0.532 18 Y N 4.532 124.967 120.300 0.224 0.000 2.655 18 Y HA 0.662 5.220 4.550 0.013 0.000 0.336 18 Y C -1.113 174.889 175.900 0.170 0.000 1.154 18 Y CA -1.633 56.579 58.100 0.186 0.000 1.055 18 Y CB 0.991 39.516 38.460 0.109 0.000 1.295 18 Y HN 0.252 nan 8.280 nan 0.000 0.465 19 K N 2.054 122.543 120.400 0.148 0.000 2.206 19 K HA 0.245 4.579 4.320 0.023 0.000 0.264 19 K C -0.933 175.677 176.600 0.018 0.000 0.967 19 K CA -0.760 55.470 56.287 -0.095 0.000 0.844 19 K CB 1.159 33.568 32.500 -0.151 0.000 1.099 19 K HN 0.898 nan 8.250 nan 0.000 0.441 20 D N 0.685 121.048 120.400 -0.061 0.000 2.469 20 D HA -0.012 4.642 4.640 0.023 0.000 0.278 20 D C 1.116 177.410 176.300 -0.011 0.000 1.231 20 D CA -0.149 53.881 54.000 0.050 0.000 1.075 20 D CB -0.093 40.754 40.800 0.078 0.000 1.121 20 D HN 0.539 nan 8.370 nan 0.000 0.571 21 T N -2.691 111.873 114.554 0.017 0.000 2.803 21 T HA -0.146 4.217 4.350 0.023 0.000 0.269 21 T C 1.260 175.908 174.700 -0.087 0.000 1.052 21 T CA 1.111 63.203 62.100 -0.013 0.000 1.136 21 T CB -0.294 68.588 68.868 0.023 0.000 0.864 21 T HN 0.458 nan 8.240 nan 0.000 0.467 22 E N 0.679 120.793 120.200 -0.144 0.000 2.479 22 E HA 0.251 4.615 4.350 0.023 0.000 0.193 22 E C 1.612 177.846 176.600 -0.609 0.000 1.049 22 E CA 0.466 56.667 56.400 -0.332 0.000 0.870 22 E CB 0.277 29.782 29.700 -0.326 0.000 0.944 22 E HN 0.753 nan 8.360 nan 0.000 0.492 23 G N 1.035 109.585 108.800 -0.417 0.000 2.194 23 G HA2 -0.257 3.717 3.960 0.023 0.000 0.236 23 G HA3 -0.257 3.717 3.960 0.023 0.000 0.236 23 G C -0.029 174.616 174.900 -0.425 0.000 0.987 23 G CA -0.126 44.719 45.100 -0.424 0.000 0.635 23 G HN 0.156 nan 8.290 nan 0.000 0.520 24 Y N 0.557 120.717 120.300 -0.234 0.000 2.511 24 Y HA 0.500 5.062 4.550 0.020 0.000 0.332 24 Y C 0.944 176.654 175.900 -0.316 0.000 1.177 24 Y CA -1.104 56.852 58.100 -0.240 0.000 1.422 24 Y CB 0.012 38.389 38.460 -0.139 0.000 1.271 24 Y HN 0.191 nan 8.280 nan 0.000 0.550 25 Y N 1.370 121.720 120.300 0.083 0.000 2.377 25 Y HA 0.332 4.895 4.550 0.022 0.000 0.330 25 Y C 0.691 176.503 175.900 -0.148 0.000 1.108 25 Y CA 0.143 58.214 58.100 -0.049 0.000 1.308 25 Y CB 0.836 39.285 38.460 -0.017 0.000 1.216 25 Y HN 0.514 nan 8.280 nan 0.000 0.518 26 T N 4.378 118.833 114.554 -0.165 0.000 2.841 26 T HA 0.695 5.059 4.350 0.023 0.000 0.296 26 T C -1.355 173.170 174.700 -0.292 0.000 1.166 26 T CA -0.727 61.178 62.100 -0.325 0.000 1.007 26 T CB 1.924 70.389 68.868 -0.672 0.000 1.253 26 T HN 0.526 nan 8.240 nan 0.000 0.511 27 I N -0.427 120.130 120.570 -0.021 0.000 2.947 27 I HA 0.495 4.679 4.170 0.023 0.000 0.301 27 I C 0.546 176.852 176.117 0.315 0.000 1.453 27 I CA 0.308 61.735 61.300 0.211 0.000 0.984 27 I CB 1.603 39.711 38.000 0.181 0.000 1.333 27 I HN 0.900 nan 8.210 nan 0.000 0.475 28 G N 5.648 114.648 108.800 0.333 0.000 2.559 28 G HA2 -0.272 3.702 3.960 0.023 0.000 0.282 28 G HA3 -0.272 3.702 3.960 0.023 0.000 0.282 28 G C -0.230 174.841 174.900 0.286 0.000 1.177 28 G CA 0.320 45.587 45.100 0.278 0.000 0.960 28 G HN 0.646 nan 8.290 nan 0.000 0.540 29 I N 2.678 123.441 120.570 0.323 0.000 2.442 29 I HA 0.502 4.685 4.170 0.023 0.000 0.279 29 I C 1.342 177.724 176.117 0.442 0.000 1.081 29 I CA 0.681 62.170 61.300 0.315 0.000 1.197 29 I CB 0.720 38.852 38.000 0.220 0.000 1.394 29 I HN 1.775 nan 8.210 nan 0.000 0.488 30 G N 3.570 112.594 108.800 0.374 0.000 2.233 30 G HA2 -0.360 3.614 3.960 0.023 0.000 0.270 30 G HA3 -0.360 3.614 3.960 0.023 0.000 0.270 30 G C 0.261 175.276 174.900 0.192 0.000 1.011 30 G CA 0.278 45.549 45.100 0.286 0.000 0.762 30 G HN 0.791 nan 8.290 nan 0.000 0.511 31 H N -0.410 118.756 119.070 0.160 0.000 3.008 31 H HA 0.505 5.075 4.556 0.023 0.000 0.268 31 H C 0.941 176.276 175.328 0.012 0.000 1.323 31 H CA -0.766 55.335 56.048 0.088 0.000 1.401 31 H CB 0.055 29.891 29.762 0.124 0.000 1.556 31 H HN 0.399 nan 8.280 nan 0.000 0.502 32 L N 5.122 126.149 121.223 -0.326 0.000 2.578 32 L HA -0.077 4.276 4.340 0.023 0.000 0.279 32 L C 0.092 176.810 176.870 -0.253 0.000 1.227 32 L CA 0.412 55.097 54.840 -0.258 0.000 0.900 32 L CB 0.373 42.249 42.059 -0.305 0.000 1.144 32 L HN 0.805 nan 8.230 nan 0.000 0.496 33 L N 3.202 124.393 121.223 -0.053 0.000 2.189 33 L HA 0.206 4.559 4.340 0.023 0.000 0.199 33 L C 1.002 177.862 176.870 -0.017 0.000 1.074 33 L CA 0.939 55.793 54.840 0.022 0.000 0.783 33 L CB -0.102 42.010 42.059 0.089 0.000 0.955 33 L HN 0.809 nan 8.230 nan 0.000 0.460 34 T N -1.785 112.770 114.554 0.003 0.000 2.769 34 T HA 0.278 4.641 4.350 0.023 0.000 0.306 34 T C -0.654 174.025 174.700 -0.034 0.000 1.400 34 T CA -0.666 61.425 62.100 -0.015 0.000 1.007 34 T CB 1.617 70.513 68.868 0.047 0.000 1.392 34 T HN 0.096 nan 8.240 nan 0.000 0.500 35 K N 0.810 121.172 120.400 -0.064 0.000 2.358 35 K HA 0.298 4.631 4.320 0.023 0.000 0.200 35 K C 0.724 177.414 176.600 0.150 0.000 1.030 35 K CA -0.274 55.987 56.287 -0.044 0.000 1.097 35 K CB 0.575 32.881 32.500 -0.323 0.000 0.862 35 K HN 0.464 nan 8.250 nan 0.000 0.534 36 S N 1.386 117.161 115.700 0.124 0.000 2.586 36 S HA 0.216 4.700 4.470 0.023 0.000 0.274 36 S C -1.669 173.043 174.600 0.188 0.000 1.281 36 S CA -1.298 56.980 58.200 0.129 0.000 1.035 36 S CB 1.101 64.352 63.200 0.084 0.000 0.962 36 S HN -0.179 nan 8.310 nan 0.000 0.512 37 P HA -0.085 nan 4.420 nan 0.000 0.217 37 P C 0.580 178.046 177.300 0.277 0.000 1.148 37 P CA 0.934 64.130 63.100 0.161 0.000 0.834 37 P CB -0.272 31.482 31.700 0.089 0.000 0.783 38 S N -0.541 115.277 115.700 0.197 0.000 2.515 38 S HA 0.033 4.516 4.470 0.023 0.000 0.285 38 S C 1.207 175.820 174.600 0.021 0.000 1.265 38 S CA -0.689 57.585 58.200 0.123 0.000 1.079 38 S CB -0.237 62.992 63.200 0.049 0.000 0.877 38 S HN -0.124 nan 8.310 nan 0.000 0.493 39 L N 6.353 127.533 121.223 -0.072 0.000 2.017 39 L HA -0.075 4.279 4.340 0.023 0.000 0.208 39 L C 2.328 179.035 176.870 -0.271 0.000 1.073 39 L CA 1.963 56.556 54.840 -0.412 0.000 0.745 39 L CB -1.473 40.479 42.059 -0.178 0.000 0.894 39 L HN 0.927 nan 8.230 nan 0.000 0.432 40 N N -0.051 118.580 118.700 -0.116 0.000 2.096 40 N HA -0.287 4.467 4.740 0.023 0.000 0.195 40 N C 1.629 177.091 175.510 -0.080 0.000 1.017 40 N CA 2.092 55.096 53.050 -0.076 0.000 0.870 40 N CB 0.019 38.486 38.487 -0.033 0.000 1.024 40 N HN 0.527 nan 8.380 nan 0.000 0.434 41 A N 0.152 122.928 122.820 -0.073 0.000 2.014 41 A HA 0.221 4.554 4.320 0.023 0.000 0.218 41 A C 2.339 179.880 177.584 -0.071 0.000 1.163 41 A CA 1.395 53.403 52.037 -0.049 0.000 0.652 41 A CB -0.486 18.508 19.000 -0.009 0.000 0.808 41 A HN 0.506 nan 8.150 nan 0.000 0.449 42 A N -0.078 122.648 122.820 -0.157 0.000 1.874 42 A HA -0.022 4.311 4.320 0.023 0.000 0.214 42 A C 2.038 179.549 177.584 -0.122 0.000 1.189 42 A CA 1.667 53.607 52.037 -0.163 0.000 0.615 42 A CB -0.411 18.344 19.000 -0.408 0.000 0.830 42 A HN 0.434 nan 8.150 nan 0.000 0.443 43 K N -0.071 120.232 120.400 -0.161 0.000 2.034 43 K HA -0.207 4.126 4.320 0.023 0.000 0.214 43 K C 2.493 179.060 176.600 -0.055 0.000 1.051 43 K CA 1.951 58.177 56.287 -0.100 0.000 0.931 43 K CB -0.254 32.189 32.500 -0.096 0.000 0.715 43 K HN 0.503 nan 8.250 nan 0.000 0.446 44 S N 0.352 116.022 115.700 -0.051 0.000 2.356 44 S HA -0.164 4.320 4.470 0.023 0.000 0.223 44 S C 1.834 176.423 174.600 -0.018 0.000 1.032 44 S CA 1.240 59.422 58.200 -0.030 0.000 1.005 44 S CB -0.232 62.952 63.200 -0.027 0.000 0.867 44 S HN 0.214 nan 8.310 nan 0.000 0.449 45 E N 0.995 121.185 120.200 -0.017 0.000 2.077 45 E HA -0.104 4.259 4.350 0.023 0.000 0.193 45 E C 2.062 178.670 176.600 0.012 0.000 0.989 45 E CA 1.072 57.473 56.400 0.002 0.000 0.800 45 E CB -0.772 28.932 29.700 0.007 0.000 0.746 45 E HN 0.540 nan 8.360 nan 0.000 0.452 46 L N 1.923 123.150 121.223 0.007 0.000 1.955 46 L HA -0.190 4.164 4.340 0.023 0.000 0.213 46 L C 1.623 178.492 176.870 -0.002 0.000 1.072 46 L CA 2.097 56.943 54.840 0.011 0.000 0.755 46 L CB -0.842 41.219 42.059 0.004 0.000 0.888 46 L HN -0.066 nan 8.230 nan 0.000 0.432 47 D N -0.145 120.250 120.400 -0.007 0.000 2.191 47 D HA -0.246 4.408 4.640 0.023 0.000 0.195 47 D C 2.162 178.457 176.300 -0.008 0.000 1.003 47 D CA 1.445 55.440 54.000 -0.008 0.000 0.867 47 D CB -0.089 40.705 40.800 -0.011 0.000 0.926 47 D HN 0.427 nan 8.370 nan 0.000 0.450 48 K N 0.157 120.553 120.400 -0.006 0.000 2.007 48 K HA -0.007 4.327 4.320 0.023 0.000 0.206 48 K C 2.139 178.736 176.600 -0.006 0.000 1.047 48 K CA 0.918 57.203 56.287 -0.005 0.000 0.937 48 K CB -0.165 32.335 32.500 -0.001 0.000 0.718 48 K HN 0.032 nan 8.250 nan 0.000 0.438 49 A N 1.500 124.318 122.820 -0.003 0.000 1.908 49 A HA -0.191 4.143 4.320 0.023 0.000 0.218 49 A C 2.069 179.634 177.584 -0.031 0.000 1.181 49 A CA 1.952 53.981 52.037 -0.013 0.000 0.627 49 A CB -0.464 18.530 19.000 -0.009 0.000 0.818 49 A HN 0.464 nan 8.150 nan 0.000 0.445 50 I N -3.607 116.947 120.570 -0.026 0.000 2.867 50 I HA 0.420 4.604 4.170 0.023 0.000 0.265 50 I C 1.250 177.356 176.117 -0.018 0.000 1.162 50 I CA 1.472 62.757 61.300 -0.026 0.000 1.471 50 I CB 0.267 38.250 38.000 -0.028 0.000 1.123 50 I HN 0.620 nan 8.210 nan 0.000 0.440 51 G N 1.563 110.355 108.800 -0.013 0.000 2.167 51 G HA2 -0.172 3.801 3.960 0.023 0.000 0.194 51 G HA3 -0.172 3.801 3.960 0.023 0.000 0.194 51 G C 0.147 175.042 174.900 -0.009 0.000 1.027 51 G CA 0.019 45.113 45.100 -0.011 0.000 0.717 51 G HN 0.901 nan 8.290 nan 0.000 0.501 52 R N -2.334 118.161 120.500 -0.008 0.000 2.832 52 R HA 0.305 4.659 4.340 0.023 0.000 0.283 52 R C -0.276 176.020 176.300 -0.006 0.000 0.998 52 R CA -0.532 55.564 56.100 -0.007 0.000 0.843 52 R CB -0.407 29.889 30.300 -0.006 0.000 1.332 52 R HN 0.174 nan 8.270 nan 0.000 0.490 53 N N 0.320 119.017 118.700 -0.005 0.000 2.814 53 N HA 0.071 4.825 4.740 0.023 0.000 0.304 53 N C 0.009 175.517 175.510 -0.002 0.000 1.211 53 N CA -0.291 52.756 53.050 -0.004 0.000 1.158 53 N CB -0.077 38.408 38.487 -0.003 0.000 1.458 53 N HN 0.399 nan 8.380 nan 0.000 0.519 54 C N 0.632 119.931 119.300 -0.002 0.000 2.466 54 C HA 0.016 4.490 4.460 0.023 0.000 0.278 54 C C 1.341 176.333 174.990 0.004 0.000 1.288 54 C CA -0.009 59.010 59.018 0.002 0.000 1.722 54 C CB -1.376 26.367 27.740 0.005 0.000 2.017 54 C HN 0.890 nan 8.230 nan 0.000 0.488 55 N N -0.605 118.095 118.700 -0.001 0.000 2.780 55 N HA -0.089 4.665 4.740 0.023 0.000 0.247 55 N C 0.624 176.135 175.510 0.002 0.000 1.076 55 N CA 1.319 54.368 53.050 -0.003 0.000 0.688 55 N CB -1.195 37.292 38.487 -0.000 0.000 0.957 55 N HN 0.917 nan 8.380 nan 0.000 0.551 56 G N -2.728 106.073 108.800 0.001 0.000 2.205 56 G HA2 -0.242 3.731 3.960 0.023 0.000 0.261 56 G HA3 -0.242 3.731 3.960 0.023 0.000 0.261 56 G C -0.069 174.856 174.900 0.042 0.000 0.980 56 G CA 0.423 45.530 45.100 0.012 0.000 0.632 56 G HN 1.064 nan 8.290 nan 0.000 0.533 57 V N 1.351 121.287 119.914 0.036 0.000 2.638 57 V HA 0.768 4.902 4.120 0.023 0.000 0.306 57 V C 0.257 176.373 176.094 0.037 0.000 1.052 57 V CA -0.518 61.809 62.300 0.045 0.000 0.885 57 V CB 1.729 33.574 31.823 0.038 0.000 0.999 57 V HN 0.685 nan 8.190 nan 0.000 0.424 58 I N 0.685 121.283 120.570 0.047 0.000 3.067 58 I HA 0.882 5.065 4.170 0.023 0.000 0.312 58 I C 0.484 176.623 176.117 0.037 0.000 1.073 58 I CA -0.719 60.603 61.300 0.037 0.000 1.016 58 I CB 2.130 40.157 38.000 0.044 0.000 1.227 58 I HN 0.661 nan 8.210 nan 0.000 0.456 59 T N -1.184 113.385 114.554 0.026 0.000 2.824 59 T HA 0.307 4.671 4.350 0.023 0.000 0.277 59 T C 0.895 175.615 174.700 0.033 0.000 0.975 59 T CA -0.425 61.688 62.100 0.022 0.000 0.966 59 T CB 1.246 70.118 68.868 0.006 0.000 1.054 59 T HN 0.694 nan 8.240 nan 0.000 0.533 60 K N 0.188 120.605 120.400 0.030 0.000 2.026 60 K HA -0.113 4.220 4.320 0.023 0.000 0.208 60 K C 1.650 178.245 176.600 -0.007 0.000 1.048 60 K CA 1.889 58.204 56.287 0.047 0.000 0.929 60 K CB -0.596 31.923 32.500 0.032 0.000 0.713 60 K HN 0.653 nan 8.250 nan 0.000 0.439 61 D N 0.495 120.867 120.400 -0.047 0.000 2.183 61 D HA -0.077 4.576 4.640 0.023 0.000 0.203 61 D C 1.736 177.998 176.300 -0.063 0.000 0.969 61 D CA 0.743 54.685 54.000 -0.097 0.000 0.842 61 D CB 0.057 40.811 40.800 -0.075 0.000 0.957 61 D HN 0.332 nan 8.370 nan 0.000 0.484 62 E N 0.392 120.578 120.200 -0.024 0.000 2.150 62 E HA -0.084 4.280 4.350 0.023 0.000 0.193 62 E C 1.946 178.548 176.600 0.003 0.000 0.985 62 E CA 0.802 57.194 56.400 -0.013 0.000 0.814 62 E CB 0.056 29.755 29.700 -0.001 0.000 0.752 62 E HN 0.179 nan 8.360 nan 0.000 0.466 63 A N 1.053 123.894 122.820 0.035 0.000 1.968 63 A HA -0.176 4.158 4.320 0.023 0.000 0.217 63 A C 1.951 179.614 177.584 0.131 0.000 1.169 63 A CA 0.975 53.076 52.037 0.107 0.000 0.638 63 A CB -0.210 18.894 19.000 0.174 0.000 0.812 63 A HN 0.157 nan 8.150 nan 0.000 0.446 64 E N -0.085 120.088 120.200 -0.046 0.000 2.106 64 E HA -0.240 4.124 4.350 0.023 0.000 0.192 64 E C 1.979 178.613 176.600 0.056 0.000 0.984 64 E CA 1.488 57.777 56.400 -0.186 0.000 0.806 64 E CB -0.016 29.366 29.700 -0.530 0.000 0.750 64 E HN 0.593 nan 8.360 nan 0.000 0.458 65 K N 0.734 121.135 120.400 0.003 0.000 2.097 65 K HA -0.110 4.224 4.320 0.023 0.000 0.205 65 K C 1.970 178.584 176.600 0.023 0.000 1.050 65 K CA 1.014 57.304 56.287 0.005 0.000 0.938 65 K CB -0.314 32.171 32.500 -0.024 0.000 0.718 65 K HN 0.126 nan 8.250 nan 0.000 0.442 66 L N -0.005 121.234 121.223 0.027 0.000 2.027 66 L HA -0.097 4.257 4.340 0.023 0.000 0.206 66 L C 2.319 179.251 176.870 0.104 0.000 1.074 66 L CA 1.362 56.182 54.840 -0.034 0.000 0.745 66 L CB -0.452 41.541 42.059 -0.111 0.000 0.898 66 L HN 0.257 nan 8.230 nan 0.000 0.433 67 F N 1.236 121.254 119.950 0.113 0.000 2.095 67 F HA -0.282 4.258 4.527 0.022 0.000 0.298 67 F C 2.103 178.006 175.800 0.173 0.000 1.104 67 F CA 2.108 60.239 58.000 0.219 0.000 1.232 67 F CB -0.519 38.664 39.000 0.304 0.000 0.987 67 F HN 0.143 nan 8.300 nan 0.000 0.475 68 N N -0.306 118.376 118.700 -0.030 0.000 2.084 68 N HA -0.239 4.514 4.740 0.023 0.000 0.190 68 N C 1.724 177.169 175.510 -0.108 0.000 1.030 68 N CA 1.545 54.526 53.050 -0.115 0.000 0.849 68 N CB -0.264 38.222 38.487 -0.001 0.000 1.012 68 N HN 0.484 nan 8.380 nan 0.000 0.423 69 Q N 0.509 120.285 119.800 -0.041 0.000 2.170 69 Q HA -0.122 4.231 4.340 0.023 0.000 0.203 69 Q C 1.039 177.035 176.000 -0.007 0.000 0.976 69 Q CA 1.008 56.800 55.803 -0.018 0.000 0.858 69 Q CB 0.107 28.843 28.738 -0.002 0.000 0.907 69 Q HN 0.388 nan 8.270 nan 0.000 0.433 70 D N -0.046 120.364 120.400 0.017 0.000 2.183 70 D HA -0.095 4.559 4.640 0.023 0.000 0.203 70 D C 1.961 178.304 176.300 0.072 0.000 0.969 70 D CA 0.763 54.804 54.000 0.070 0.000 0.842 70 D CB -0.016 40.910 40.800 0.209 0.000 0.957 70 D HN 0.062 nan 8.370 nan 0.000 0.484 71 V N 1.697 121.558 119.914 -0.090 0.000 2.343 71 V HA -0.231 3.903 4.120 0.023 0.000 0.247 71 V C 1.914 178.007 176.094 -0.002 0.000 1.051 71 V CA 1.690 63.965 62.300 -0.042 0.000 1.036 71 V CB -0.389 31.280 31.823 -0.257 0.000 0.654 71 V HN 0.034 nan 8.190 nan 0.000 0.451 72 D N 0.583 120.961 120.400 -0.037 0.000 2.103 72 D HA -0.206 4.447 4.640 0.023 0.000 0.190 72 D C 2.241 178.530 176.300 -0.017 0.000 0.997 72 D CA 1.948 55.937 54.000 -0.018 0.000 0.833 72 D CB -0.565 40.225 40.800 -0.018 0.000 0.961 72 D HN 0.428 nan 8.370 nan 0.000 0.447 73 A N 0.905 123.714 122.820 -0.018 0.000 1.917 73 A HA -0.148 4.186 4.320 0.023 0.000 0.219 73 A C 2.326 179.881 177.584 -0.047 0.000 1.182 73 A CA 2.829 54.847 52.037 -0.032 0.000 0.633 73 A CB -0.937 18.041 19.000 -0.037 0.000 0.819 73 A HN 0.267 nan 8.150 nan 0.000 0.448 74 A N -0.630 122.173 122.820 -0.029 0.000 1.908 74 A HA -0.025 4.309 4.320 0.023 0.000 0.218 74 A C 2.248 179.778 177.584 -0.090 0.000 1.181 74 A CA 1.896 53.911 52.037 -0.036 0.000 0.627 74 A CB -1.022 18.021 19.000 0.073 0.000 0.818 74 A HN 0.447 nan 8.150 nan 0.000 0.445 75 V N -0.105 119.753 119.914 -0.092 0.000 2.287 75 V HA -0.300 3.833 4.120 0.023 0.000 0.248 75 V C 2.623 178.615 176.094 -0.171 0.000 1.053 75 V CA 2.346 64.530 62.300 -0.193 0.000 1.027 75 V CB -0.840 30.941 31.823 -0.070 0.000 0.646 75 V HN 0.531 nan 8.190 nan 0.000 0.447 76 R N -0.075 120.372 120.500 -0.088 0.000 2.105 76 R HA -0.146 4.207 4.340 0.023 0.000 0.239 76 R C 2.425 178.678 176.300 -0.077 0.000 1.135 76 R CA 1.572 57.633 56.100 -0.066 0.000 0.967 76 R CB -0.763 29.512 30.300 -0.040 0.000 0.861 76 R HN 0.627 nan 8.270 nan 0.000 0.442 77 G N 0.768 109.516 108.800 -0.087 0.000 2.394 77 G HA2 -0.220 3.754 3.960 0.023 0.000 0.214 77 G HA3 -0.220 3.754 3.960 0.023 0.000 0.214 77 G C 1.419 176.260 174.900 -0.097 0.000 1.176 77 G CA 0.392 45.445 45.100 -0.079 0.000 0.786 77 G HN 0.160 nan 8.290 nan 0.000 0.533 78 I N 0.679 121.156 120.570 -0.155 0.000 2.145 78 I HA -0.265 3.919 4.170 0.023 0.000 0.244 78 I C 2.615 178.651 176.117 -0.135 0.000 1.075 78 I CA 1.145 62.327 61.300 -0.197 0.000 1.332 78 I CB -0.134 37.607 38.000 -0.432 0.000 1.033 78 I HN 0.129 nan 8.210 nan 0.000 0.410 79 L N -0.421 120.724 121.223 -0.131 0.000 2.265 79 L HA -0.159 4.195 4.340 0.023 0.000 0.215 79 L C 2.259 179.118 176.870 -0.018 0.000 1.117 79 L CA 1.171 55.986 54.840 -0.043 0.000 0.782 79 L CB -0.515 41.535 42.059 -0.015 0.000 0.914 79 L HN 0.114 nan 8.230 nan 0.000 0.441 80 R N -0.680 119.800 120.500 -0.032 0.000 2.297 80 R HA 0.070 4.424 4.340 0.023 0.000 0.197 80 R C 0.685 176.975 176.300 -0.017 0.000 0.943 80 R CA -0.089 55.998 56.100 -0.021 0.000 1.038 80 R CB -0.138 30.147 30.300 -0.025 0.000 0.957 80 R HN 0.188 nan 8.270 nan 0.000 0.484 81 N N 0.485 119.171 118.700 -0.022 0.000 2.472 81 N HA 0.101 4.855 4.740 0.023 0.000 0.277 81 N C 0.258 175.770 175.510 0.003 0.000 1.081 81 N CA 0.070 53.113 53.050 -0.013 0.000 0.973 81 N CB 1.681 40.157 38.487 -0.018 0.000 1.105 81 N HN 0.089 nan 8.380 nan 0.000 0.470 82 A N 4.324 127.148 122.820 0.006 0.000 2.119 82 A HA 0.011 4.345 4.320 0.023 0.000 0.216 82 A C 1.699 179.295 177.584 0.020 0.000 1.152 82 A CA 0.921 52.966 52.037 0.013 0.000 0.708 82 A CB 0.065 19.070 19.000 0.009 0.000 0.805 82 A HN 0.743 nan 8.150 nan 0.000 0.460 83 K N -0.759 119.653 120.400 0.020 0.000 2.308 83 K HA 0.275 4.609 4.320 0.023 0.000 0.197 83 K C 1.415 178.038 176.600 0.038 0.000 1.049 83 K CA 0.349 56.652 56.287 0.028 0.000 0.991 83 K CB 0.033 32.549 32.500 0.026 0.000 0.836 83 K HN 0.412 nan 8.250 nan 0.000 0.500 84 L N 0.794 122.038 121.223 0.035 0.000 2.253 84 L HA 0.025 4.378 4.340 0.023 0.000 0.205 84 L C 2.446 179.361 176.870 0.076 0.000 1.078 84 L CA 0.496 55.365 54.840 0.048 0.000 0.805 84 L CB -0.186 41.884 42.059 0.019 0.000 0.963 84 L HN 0.065 nan 8.230 nan 0.000 0.459 85 K N 0.706 121.139 120.400 0.056 0.000 1.988 85 K HA -0.211 4.122 4.320 0.023 0.000 0.221 85 K C -0.458 176.213 176.600 0.119 0.000 1.053 85 K CA 2.312 58.649 56.287 0.084 0.000 0.959 85 K CB -1.034 31.500 32.500 0.056 0.000 0.728 85 K HN 0.122 nan 8.250 nan 0.000 0.447 86 P HA -0.205 nan 4.420 nan 0.000 0.217 86 P C 1.616 178.966 177.300 0.083 0.000 1.162 86 P CA 1.497 64.638 63.100 0.069 0.000 0.901 86 P CB -0.195 31.532 31.700 0.044 0.000 0.793 87 V N -0.879 119.089 119.914 0.090 0.000 2.219 87 V HA -0.301 3.833 4.120 0.023 0.000 0.248 87 V C 2.531 178.710 176.094 0.142 0.000 1.053 87 V CA 2.239 64.597 62.300 0.096 0.000 1.009 87 V CB -1.730 30.144 31.823 0.085 0.000 0.636 87 V HN -0.039 nan 8.190 nan 0.000 0.445 88 Y N 1.341 121.668 120.300 0.045 0.000 2.132 88 Y HA -0.335 4.228 4.550 0.022 0.000 0.280 88 Y C 2.394 178.326 175.900 0.054 0.000 1.193 88 Y CA 2.270 60.403 58.100 0.054 0.000 1.157 88 Y CB -0.499 37.990 38.460 0.048 0.000 0.966 88 Y HN 0.362 nan 8.280 nan 0.000 0.511 89 D N -1.122 119.342 120.400 0.108 0.000 2.144 89 D HA -0.166 4.488 4.640 0.023 0.000 0.199 89 D C 2.466 178.755 176.300 -0.017 0.000 0.984 89 D CA 1.586 55.597 54.000 0.020 0.000 0.834 89 D CB -0.547 40.289 40.800 0.061 0.000 0.955 89 D HN 0.486 nan 8.370 nan 0.000 0.465 90 S N -0.212 115.499 115.700 0.019 0.000 2.442 90 S HA -0.087 4.397 4.470 0.023 0.000 0.236 90 S C 1.059 175.692 174.600 0.056 0.000 1.007 90 S CA 0.193 58.413 58.200 0.033 0.000 0.965 90 S CB -0.421 62.803 63.200 0.041 0.000 0.773 90 S HN 0.159 nan 8.310 nan 0.000 0.504 91 L N 4.009 125.236 121.223 0.006 0.000 2.360 91 L HA 0.249 4.602 4.340 0.023 0.000 0.276 91 L C 0.359 177.186 176.870 -0.073 0.000 1.121 91 L CA -0.657 54.182 54.840 -0.001 0.000 0.845 91 L CB 0.317 42.357 42.059 -0.033 0.000 1.143 91 L HN 0.457 nan 8.230 nan 0.000 0.452 92 D N 2.773 123.161 120.400 -0.019 0.000 2.378 92 D HA -0.013 4.640 4.640 0.023 0.000 0.238 92 D C 1.027 177.267 176.300 -0.100 0.000 1.180 92 D CA 0.045 54.016 54.000 -0.049 0.000 0.895 92 D CB 1.295 42.080 40.800 -0.025 0.000 1.192 92 D HN 0.576 nan 8.370 nan 0.000 0.438 93 A N 1.642 124.414 122.820 -0.080 0.000 1.940 93 A HA -0.210 4.124 4.320 0.023 0.000 0.221 93 A C 2.313 179.848 177.584 -0.081 0.000 1.190 93 A CA 2.107 54.104 52.037 -0.067 0.000 0.647 93 A CB -0.924 18.071 19.000 -0.008 0.000 0.821 93 A HN 0.481 nan 8.150 nan 0.000 0.457 94 V N -0.699 119.124 119.914 -0.152 0.000 2.453 94 V HA -0.167 3.967 4.120 0.023 0.000 0.247 94 V C 2.504 178.398 176.094 -0.332 0.000 1.048 94 V CA 1.978 64.092 62.300 -0.310 0.000 1.049 94 V CB -0.704 30.774 31.823 -0.576 0.000 0.672 94 V HN 0.526 nan 8.190 nan 0.000 0.457 95 R N -0.442 119.916 120.500 -0.238 0.000 2.235 95 R HA 0.016 4.370 4.340 0.023 0.000 0.213 95 R C 2.453 178.768 176.300 0.025 0.000 1.059 95 R CA 0.435 56.462 56.100 -0.122 0.000 0.997 95 R CB -0.166 30.104 30.300 -0.049 0.000 0.884 95 R HN 0.434 nan 8.270 nan 0.000 0.462 96 R N 0.093 120.574 120.500 -0.031 0.000 2.081 96 R HA -0.129 4.225 4.340 0.023 0.000 0.235 96 R C 2.226 178.632 176.300 0.177 0.000 1.131 96 R CA 1.321 57.445 56.100 0.041 0.000 0.960 96 R CB -0.733 29.511 30.300 -0.094 0.000 0.856 96 R HN 0.272 nan 8.270 nan 0.000 0.436 97 C N 0.283 119.615 119.300 0.053 0.000 2.413 97 C HA -0.104 4.370 4.460 0.023 0.000 0.277 97 C C 2.896 177.869 174.990 -0.027 0.000 1.265 97 C CA 0.880 59.927 59.018 0.047 0.000 1.752 97 C CB -1.010 26.760 27.740 0.051 0.000 1.998 97 C HN 0.571 nan 8.230 nan 0.000 0.489 98 A N -0.596 122.120 122.820 -0.173 0.000 1.970 98 A HA -0.017 4.317 4.320 0.023 0.000 0.216 98 A C 1.969 179.482 177.584 -0.119 0.000 1.170 98 A CA 1.032 52.859 52.037 -0.349 0.000 0.645 98 A CB -0.480 17.838 19.000 -1.138 0.000 0.816 98 A HN 0.486 nan 8.150 nan 0.000 0.447 99 L N -0.474 120.814 121.223 0.108 0.000 2.141 99 L HA -0.008 4.345 4.340 0.023 0.000 0.209 99 L C 2.082 179.049 176.870 0.161 0.000 1.094 99 L CA 1.363 56.347 54.840 0.239 0.000 0.763 99 L CB -0.249 42.020 42.059 0.350 0.000 0.908 99 L HN 0.397 nan 8.230 nan 0.000 0.437 100 I N -0.858 119.808 120.570 0.159 0.000 2.333 100 I HA -0.227 3.957 4.170 0.023 0.000 0.246 100 I C 2.322 178.549 176.117 0.183 0.000 1.106 100 I CA 0.754 62.159 61.300 0.175 0.000 1.411 100 I CB -0.452 37.641 38.000 0.156 0.000 1.082 100 I HN 0.341 nan 8.210 nan 0.000 0.420 101 N N 1.055 119.808 118.700 0.089 0.000 2.036 101 N HA -0.230 4.524 4.740 0.023 0.000 0.195 101 N C 1.968 177.581 175.510 0.172 0.000 1.037 101 N CA 1.918 55.024 53.050 0.093 0.000 0.855 101 N CB -0.133 38.386 38.487 0.053 0.000 1.033 101 N HN 0.263 nan 8.380 nan 0.000 0.423 102 M N -0.149 119.515 119.600 0.106 0.000 2.086 102 M HA -0.141 4.353 4.480 0.023 0.000 0.261 102 M C 2.295 178.631 176.300 0.060 0.000 1.067 102 M CA 1.045 56.358 55.300 0.022 0.000 1.116 102 M CB -0.212 32.300 32.600 -0.147 0.000 1.348 102 M HN -0.050 nan 8.290 nan 0.000 0.407 103 V N -0.288 119.686 119.914 0.100 0.000 2.287 103 V HA -0.289 3.844 4.120 0.023 0.000 0.248 103 V C 2.080 178.254 176.094 0.132 0.000 1.053 103 V CA 1.947 64.301 62.300 0.090 0.000 1.027 103 V CB -0.568 31.302 31.823 0.079 0.000 0.646 103 V HN 0.319 nan 8.190 nan 0.000 0.447 104 F N 0.105 120.076 119.950 0.034 0.000 2.161 104 F HA -0.247 4.292 4.527 0.019 0.000 0.300 104 F C 2.589 178.431 175.800 0.069 0.000 1.089 104 F CA 2.346 60.380 58.000 0.058 0.000 1.282 104 F CB -0.203 38.854 39.000 0.095 0.000 1.010 104 F HN 0.184 nan 8.300 nan 0.000 0.485 105 Q N 0.005 119.966 119.800 0.268 0.000 2.269 105 Q HA -0.112 4.242 4.340 0.023 0.000 0.201 105 Q C 1.427 177.506 176.000 0.131 0.000 0.946 105 Q CA 1.521 57.448 55.803 0.206 0.000 0.877 105 Q CB 0.118 29.002 28.738 0.244 0.000 0.963 105 Q HN 0.586 nan 8.270 nan 0.000 0.472 106 M N -3.189 116.458 119.600 0.078 0.000 2.241 106 M HA 0.467 4.961 4.480 0.023 0.000 0.374 106 M C 0.355 176.673 176.300 0.031 0.000 0.922 106 M CA 0.080 55.413 55.300 0.055 0.000 1.031 106 M CB 1.664 34.288 32.600 0.041 0.000 1.864 106 M HN 0.013 nan 8.290 nan 0.000 0.636 107 G N 1.519 110.327 108.800 0.012 0.000 2.716 107 G HA2 -0.173 3.800 3.960 0.023 0.000 0.686 107 G HA3 -0.173 3.800 3.960 0.023 0.000 0.686 107 G C -0.080 174.820 174.900 -0.000 0.000 1.337 107 G CA -0.003 45.090 45.100 -0.011 0.000 0.829 107 G HN 0.515 nan 8.290 nan 0.000 0.599 108 E N -0.173 120.018 120.200 -0.014 0.000 2.130 108 E HA -0.183 4.181 4.350 0.023 0.000 0.196 108 E C 2.706 179.310 176.600 0.007 0.000 0.998 108 E CA 2.026 58.421 56.400 -0.009 0.000 0.806 108 E CB -0.095 29.589 29.700 -0.026 0.000 0.738 108 E HN 0.644 nan 8.360 nan 0.000 0.459 109 T N -0.385 114.172 114.554 0.004 0.000 2.701 109 T HA -0.123 4.240 4.350 0.023 0.000 0.263 109 T C 1.843 176.559 174.700 0.027 0.000 1.040 109 T CA 1.218 63.324 62.100 0.009 0.000 1.147 109 T CB -0.609 68.259 68.868 0.000 0.000 0.865 109 T HN 0.360 nan 8.240 nan 0.000 0.426 110 G N 1.235 110.056 108.800 0.035 0.000 2.418 110 G HA2 -0.178 3.795 3.960 0.023 0.000 0.217 110 G HA3 -0.178 3.795 3.960 0.023 0.000 0.217 110 G C 1.716 176.710 174.900 0.156 0.000 1.158 110 G CA 0.996 46.133 45.100 0.062 0.000 0.771 110 G HN 0.432 nan 8.290 nan 0.000 0.545 111 V N 1.738 121.728 119.914 0.126 0.000 2.255 111 V HA -0.164 3.970 4.120 0.023 0.000 0.247 111 V C 3.266 179.484 176.094 0.206 0.000 1.051 111 V CA 2.004 64.391 62.300 0.146 0.000 1.018 111 V CB -1.061 30.776 31.823 0.022 0.000 0.641 111 V HN 0.451 nan 8.190 nan 0.000 0.445 112 A N 0.433 123.320 122.820 0.110 0.000 2.259 112 A HA 0.027 4.361 4.320 0.023 0.000 0.212 112 A C 2.089 179.724 177.584 0.085 0.000 1.178 112 A CA 1.332 53.421 52.037 0.086 0.000 0.734 112 A CB -0.839 18.188 19.000 0.045 0.000 0.774 112 A HN 0.592 nan 8.150 nan 0.000 0.481 113 G N -2.238 106.615 108.800 0.088 0.000 2.985 113 G HA2 0.234 4.208 3.960 0.023 0.000 0.209 113 G HA3 0.234 4.208 3.960 0.023 0.000 0.209 113 G C 0.246 175.107 174.900 -0.066 0.000 1.165 113 G CA -0.111 44.978 45.100 -0.018 0.000 0.776 113 G HN 0.392 nan 8.290 nan 0.000 0.541 114 F N 2.040 121.979 119.950 -0.018 0.000 2.759 114 F HA 0.227 4.768 4.527 0.023 0.000 0.322 114 F C 1.947 177.743 175.800 -0.007 0.000 1.199 114 F CA -0.387 57.608 58.000 -0.009 0.000 1.272 114 F CB 0.004 38.986 39.000 -0.029 0.000 1.467 114 F HN -0.053 nan 8.300 nan 0.000 0.561 115 T N -0.689 113.930 114.554 0.108 0.000 2.594 115 T HA -0.352 4.012 4.350 0.023 0.000 0.266 115 T C 1.893 176.631 174.700 0.063 0.000 1.070 115 T CA 2.243 64.382 62.100 0.065 0.000 1.166 115 T CB -0.316 68.569 68.868 0.029 0.000 0.862 115 T HN 0.512 nan 8.240 nan 0.000 0.436 116 N N 0.169 118.908 118.700 0.066 0.000 2.244 116 N HA -0.009 4.745 4.740 0.023 0.000 0.183 116 N C 2.066 177.611 175.510 0.058 0.000 1.016 116 N CA 0.783 53.864 53.050 0.052 0.000 0.866 116 N CB -0.071 38.447 38.487 0.052 0.000 0.980 116 N HN 0.202 nan 8.380 nan 0.000 0.430 117 S N 0.659 116.420 115.700 0.101 0.000 2.436 117 S HA 0.127 4.611 4.470 0.023 0.000 0.228 117 S C 1.872 176.481 174.600 0.015 0.000 1.014 117 S CA 0.340 58.590 58.200 0.084 0.000 0.950 117 S CB 0.139 63.450 63.200 0.185 0.000 0.784 117 S HN 0.216 nan 8.310 nan 0.000 0.504 118 L N 0.549 121.795 121.223 0.038 0.000 2.131 118 L HA 0.014 4.368 4.340 0.023 0.000 0.206 118 L C 2.521 179.387 176.870 -0.007 0.000 1.087 118 L CA 0.901 55.741 54.840 -0.000 0.000 0.767 118 L CB -0.233 41.845 42.059 0.032 0.000 0.917 118 L HN 0.152 nan 8.230 nan 0.000 0.441 119 R N -0.503 119.999 120.500 0.004 0.000 2.103 119 R HA -0.194 4.160 4.340 0.023 0.000 0.242 119 R C 2.307 178.589 176.300 -0.030 0.000 1.142 119 R CA 1.765 57.860 56.100 -0.008 0.000 0.960 119 R CB -0.321 29.977 30.300 -0.003 0.000 0.858 119 R HN 0.284 nan 8.270 nan 0.000 0.439 120 M N -0.063 119.521 119.600 -0.027 0.000 2.086 120 M HA -0.199 4.295 4.480 0.023 0.000 0.261 120 M C 2.244 178.508 176.300 -0.059 0.000 1.067 120 M CA 1.701 56.975 55.300 -0.043 0.000 1.116 120 M CB -0.433 32.159 32.600 -0.013 0.000 1.348 120 M HN 0.148 nan 8.290 nan 0.000 0.407 121 L N -0.151 121.060 121.223 -0.020 0.000 1.989 121 L HA -0.278 4.075 4.340 0.023 0.000 0.211 121 L C 2.712 179.608 176.870 0.042 0.000 1.071 121 L CA 1.609 56.500 54.840 0.085 0.000 0.749 121 L CB -0.677 41.350 42.059 -0.053 0.000 0.890 121 L HN 0.404 nan 8.230 nan 0.000 0.431 122 Q N -0.539 119.258 119.800 -0.005 0.000 2.096 122 Q HA -0.275 4.078 4.340 0.023 0.000 0.208 122 Q C 2.184 178.129 176.000 -0.091 0.000 0.993 122 Q CA 1.737 57.529 55.803 -0.019 0.000 0.862 122 Q CB 0.007 28.737 28.738 -0.014 0.000 0.915 122 Q HN 0.507 nan 8.270 nan 0.000 0.416 123 Q N 0.177 119.897 119.800 -0.134 0.000 2.437 123 Q HA -0.091 4.262 4.340 0.023 0.000 0.210 123 Q C -0.162 175.626 176.000 -0.353 0.000 0.972 123 Q CA 0.797 56.488 55.803 -0.187 0.000 0.903 123 Q CB 0.120 28.766 28.738 -0.154 0.000 0.967 123 Q HN 0.381 nan 8.270 nan 0.000 0.486 124 K N 0.118 120.165 120.400 -0.589 0.000 3.181 124 K HA -0.171 4.163 4.320 0.023 0.000 0.269 124 K C -0.176 175.680 176.600 -1.241 0.000 1.097 124 K CA 0.315 55.774 56.287 -1.380 0.000 0.783 124 K CB -1.564 30.321 32.500 -1.025 0.000 1.267 124 K HN 0.053 nan 8.250 nan 0.000 0.484 125 R N 0.315 120.397 120.500 -0.695 0.000 3.472 125 R HA 0.179 4.533 4.340 0.023 0.000 0.322 125 R C 0.644 176.917 176.300 -0.046 0.000 1.330 125 R CA -0.359 55.553 56.100 -0.312 0.000 1.387 125 R CB -0.214 29.985 30.300 -0.167 0.000 1.446 125 R HN 0.347 nan 8.270 nan 0.000 0.628 126 W N -0.286 120.999 121.300 -0.025 0.000 2.303 126 W HA -0.316 4.359 4.660 0.024 0.000 0.287 126 W C 1.256 177.777 176.519 0.004 0.000 1.213 126 W CA 0.202 57.541 57.345 -0.010 0.000 1.203 126 W CB 0.131 29.595 29.460 0.005 0.000 1.136 126 W HN 0.391 nan 8.180 nan 0.000 0.547 127 D N -0.314 120.206 120.400 0.199 0.000 2.369 127 D HA -0.064 4.590 4.640 0.023 0.000 0.231 127 D C 1.802 178.153 176.300 0.085 0.000 0.967 127 D CA 1.031 55.108 54.000 0.127 0.000 0.905 127 D CB -0.147 40.705 40.800 0.087 0.000 1.044 127 D HN 0.153 nan 8.370 nan 0.000 0.487 128 E N 1.372 121.608 120.200 0.059 0.000 2.085 128 E HA -0.145 4.218 4.350 0.023 0.000 0.194 128 E C 2.050 178.681 176.600 0.051 0.000 0.994 128 E CA 1.294 57.717 56.400 0.038 0.000 0.801 128 E CB -0.127 29.582 29.700 0.015 0.000 0.743 128 E HN 0.171 nan 8.360 nan 0.000 0.453 129 A N 1.387 124.248 122.820 0.067 0.000 1.908 129 A HA -0.158 4.176 4.320 0.023 0.000 0.218 129 A C 2.421 180.060 177.584 0.091 0.000 1.181 129 A CA 1.866 53.945 52.037 0.070 0.000 0.627 129 A CB -0.932 18.115 19.000 0.078 0.000 0.818 129 A HN 0.305 nan 8.150 nan 0.000 0.445 130 A N -0.451 122.436 122.820 0.112 0.000 1.883 130 A HA -0.054 4.280 4.320 0.023 0.000 0.217 130 A C 2.251 179.870 177.584 0.058 0.000 1.186 130 A CA 1.981 54.083 52.037 0.109 0.000 0.624 130 A CB -1.145 17.919 19.000 0.108 0.000 0.822 130 A HN 0.436 nan 8.150 nan 0.000 0.444 131 V N 0.629 120.564 119.914 0.036 0.000 2.231 131 V HA -0.348 3.786 4.120 0.023 0.000 0.248 131 V C 2.399 178.492 176.094 -0.000 0.000 1.054 131 V CA 2.544 64.843 62.300 -0.001 0.000 1.015 131 V CB -1.270 30.558 31.823 0.007 0.000 0.638 131 V HN 0.711 nan 8.190 nan 0.000 0.444 132 N N 0.183 118.907 118.700 0.040 0.000 2.027 132 N HA -0.215 4.538 4.740 0.023 0.000 0.200 132 N C 1.591 177.172 175.510 0.118 0.000 1.042 132 N CA 2.100 55.193 53.050 0.071 0.000 0.871 132 N CB -0.523 38.015 38.487 0.084 0.000 1.063 132 N HN 0.429 nan 8.380 nan 0.000 0.438 133 L N -0.349 120.977 121.223 0.172 0.000 2.263 133 L HA -0.160 4.194 4.340 0.023 0.000 0.216 133 L C 2.065 179.056 176.870 0.202 0.000 1.111 133 L CA 1.090 56.114 54.840 0.306 0.000 0.773 133 L CB -0.505 41.791 42.059 0.396 0.000 0.906 133 L HN 0.250 nan 8.230 nan 0.000 0.439 134 A N -0.450 122.333 122.820 -0.061 0.000 2.209 134 A HA -0.118 4.216 4.320 0.023 0.000 0.212 134 A C 2.252 179.654 177.584 -0.304 0.000 1.158 134 A CA 0.997 52.737 52.037 -0.495 0.000 0.742 134 A CB -0.212 18.354 19.000 -0.724 0.000 0.790 134 A HN 0.332 nan 8.150 nan 0.000 0.472 135 K N 0.711 121.088 120.400 -0.038 0.000 2.262 135 K HA 0.019 4.353 4.320 0.023 0.000 0.200 135 K C 1.115 177.789 176.600 0.123 0.000 1.049 135 K CA 0.594 56.899 56.287 0.031 0.000 0.979 135 K CB 0.047 32.573 32.500 0.044 0.000 0.773 135 K HN 0.601 nan 8.250 nan 0.000 0.474 136 S N 0.527 116.367 115.700 0.234 0.000 2.580 136 S HA 0.032 4.515 4.470 0.023 0.000 0.261 136 S C 0.980 175.752 174.600 0.287 0.000 1.366 136 S CA -0.373 58.008 58.200 0.300 0.000 0.996 136 S CB 0.937 64.495 63.200 0.597 0.000 0.902 136 S HN 0.149 nan 8.310 nan 0.000 0.566 137 R N -0.846 119.804 120.500 0.251 0.000 2.236 137 R HA -0.029 4.325 4.340 0.023 0.000 0.208 137 R C 1.872 178.369 176.300 0.327 0.000 1.036 137 R CA 0.768 57.000 56.100 0.221 0.000 1.001 137 R CB -0.317 30.072 30.300 0.148 0.000 0.896 137 R HN 0.892 nan 8.270 nan 0.000 0.464 138 W N 0.621 122.062 121.300 0.234 0.000 2.353 138 W HA -0.279 4.394 4.660 0.021 0.000 0.319 138 W C 1.731 178.380 176.519 0.216 0.000 1.207 138 W CA 1.313 58.815 57.345 0.261 0.000 1.291 138 W CB -1.144 28.567 29.460 0.417 0.000 1.159 138 W HN 0.040 nan 8.180 nan 0.000 0.478 139 Y N 2.096 122.358 120.300 -0.064 0.000 2.139 139 Y HA -0.384 4.181 4.550 0.024 0.000 0.282 139 Y C 2.325 178.157 175.900 -0.113 0.000 1.179 139 Y CA 2.775 60.733 58.100 -0.237 0.000 1.161 139 Y CB -0.823 37.569 38.460 -0.113 0.000 0.970 139 Y HN -0.007 nan 8.280 nan 0.000 0.511 140 N N -0.208 118.546 118.700 0.090 0.000 2.216 140 N HA -0.147 4.607 4.740 0.023 0.000 0.183 140 N C 1.807 177.308 175.510 -0.015 0.000 1.017 140 N CA 1.291 54.360 53.050 0.031 0.000 0.861 140 N CB -0.517 38.020 38.487 0.084 0.000 0.986 140 N HN 0.499 nan 8.380 nan 0.000 0.428 141 Q N -0.094 119.725 119.800 0.032 0.000 1.967 141 Q HA -0.036 4.318 4.340 0.023 0.000 0.202 141 Q C 0.084 176.076 176.000 -0.015 0.000 0.985 141 Q CA 1.630 57.461 55.803 0.046 0.000 0.839 141 Q CB 0.078 28.901 28.738 0.141 0.000 0.906 141 Q HN 0.429 nan 8.270 nan 0.000 0.423 142 T N -2.666 111.846 114.554 -0.071 0.000 3.241 142 T HA 0.331 4.695 4.350 0.023 0.000 0.387 142 T C -2.508 171.999 174.700 -0.321 0.000 1.451 142 T CA -1.755 60.270 62.100 -0.124 0.000 1.363 142 T CB 1.279 70.139 68.868 -0.012 0.000 1.074 142 T HN 0.001 nan 8.240 nan 0.000 0.598 143 P HA -0.111 nan 4.420 nan 0.000 0.214 143 P C 1.512 178.504 177.300 -0.514 0.000 1.163 143 P CA 1.067 63.806 63.100 -0.602 0.000 0.883 143 P CB 0.194 31.597 31.700 -0.495 0.000 0.788 144 N N -0.325 118.192 118.700 -0.305 0.000 2.004 144 N HA -0.173 4.580 4.740 0.023 0.000 0.196 144 N C 1.910 177.297 175.510 -0.205 0.000 1.064 144 N CA 1.053 53.970 53.050 -0.221 0.000 0.855 144 N CB -0.951 37.450 38.487 -0.144 0.000 1.056 144 N HN 0.007 nan 8.380 nan 0.000 0.423 145 R N 1.052 121.468 120.500 -0.139 0.000 2.153 145 R HA -0.166 4.187 4.340 0.023 0.000 0.252 145 R C 1.895 178.120 176.300 -0.125 0.000 1.158 145 R CA 1.644 57.710 56.100 -0.057 0.000 0.975 145 R CB -0.397 29.916 30.300 0.022 0.000 0.871 145 R HN 0.281 nan 8.270 nan 0.000 0.450 146 A N 0.458 123.046 122.820 -0.386 0.000 1.929 146 A HA -0.127 4.207 4.320 0.023 0.000 0.216 146 A C 2.087 179.458 177.584 -0.355 0.000 1.176 146 A CA 1.224 52.811 52.037 -0.750 0.000 0.628 146 A CB -0.228 18.038 19.000 -1.225 0.000 0.816 146 A HN 0.270 nan 8.150 nan 0.000 0.444 147 K N -0.514 119.736 120.400 -0.250 0.000 2.026 147 K HA -0.101 4.233 4.320 0.023 0.000 0.208 147 K C 2.371 178.922 176.600 -0.083 0.000 1.048 147 K CA 1.426 57.673 56.287 -0.068 0.000 0.929 147 K CB -0.176 32.246 32.500 -0.130 0.000 0.713 147 K HN 0.366 nan 8.250 nan 0.000 0.439 148 R N 0.204 120.607 120.500 -0.161 0.000 2.091 148 R HA -0.121 4.233 4.340 0.023 0.000 0.238 148 R C 2.272 178.523 176.300 -0.080 0.000 1.136 148 R CA 1.303 57.244 56.100 -0.265 0.000 0.959 148 R CB -0.401 29.568 30.300 -0.551 0.000 0.856 148 R HN 0.044 nan 8.270 nan 0.000 0.437 149 V N 1.173 121.111 119.914 0.038 0.000 2.427 149 V HA -0.214 3.920 4.120 0.023 0.000 0.248 149 V C 2.179 178.244 176.094 -0.047 0.000 1.051 149 V CA 1.608 63.932 62.300 0.040 0.000 1.048 149 V CB -0.267 31.702 31.823 0.243 0.000 0.666 149 V HN 0.275 nan 8.190 nan 0.000 0.456 150 I N -0.296 120.336 120.570 0.103 0.000 2.315 150 I HA -0.198 3.986 4.170 0.023 0.000 0.248 150 I C 2.468 178.653 176.117 0.113 0.000 1.117 150 I CA 1.666 63.089 61.300 0.204 0.000 1.404 150 I CB -0.520 37.589 38.000 0.183 0.000 1.071 150 I HN 0.319 nan 8.210 nan 0.000 0.419 151 T N -0.079 114.487 114.554 0.019 0.000 2.737 151 T HA -0.161 4.202 4.350 0.023 0.000 0.265 151 T C 1.901 176.568 174.700 -0.056 0.000 1.038 151 T CA 1.991 64.081 62.100 -0.015 0.000 1.144 151 T CB -0.512 68.325 68.868 -0.051 0.000 0.866 151 T HN 0.347 nan 8.240 nan 0.000 0.434 152 T N 2.039 116.532 114.554 -0.103 0.000 2.685 152 T HA -0.134 4.230 4.350 0.023 0.000 0.268 152 T C 1.556 176.113 174.700 -0.239 0.000 1.034 152 T CA 1.335 63.299 62.100 -0.227 0.000 1.149 152 T CB -0.572 68.100 68.868 -0.326 0.000 0.860 152 T HN 0.262 nan 8.240 nan 0.000 0.449 153 F N 0.990 120.849 119.950 -0.152 0.000 2.259 153 F HA 0.157 4.698 4.527 0.024 0.000 0.298 153 F C 2.528 178.126 175.800 -0.337 0.000 1.088 153 F CA 0.224 58.077 58.000 -0.245 0.000 1.358 153 F CB -0.562 38.381 39.000 -0.095 0.000 1.040 153 F HN -0.003 nan 8.300 nan 0.000 0.505 154 R N -0.008 120.509 120.500 0.029 0.000 2.070 154 R HA -0.154 4.200 4.340 0.023 0.000 0.233 154 R C 2.305 178.533 176.300 -0.121 0.000 1.137 154 R CA 2.324 58.426 56.100 0.003 0.000 0.945 154 R CB -0.425 29.902 30.300 0.044 0.000 0.845 154 R HN 0.407 nan 8.270 nan 0.000 0.430 155 T N -4.500 109.969 114.554 -0.143 0.000 3.033 155 T HA 0.187 4.551 4.350 0.023 0.000 0.248 155 T C 1.274 175.822 174.700 -0.254 0.000 1.040 155 T CA 0.623 62.629 62.100 -0.156 0.000 1.133 155 T CB 0.451 69.263 68.868 -0.094 0.000 0.895 155 T HN 0.411 nan 8.240 nan 0.000 0.465 156 G N 1.695 110.303 108.800 -0.320 0.000 2.171 156 G HA2 -0.091 3.883 3.960 0.023 0.000 0.238 156 G HA3 -0.091 3.883 3.960 0.023 0.000 0.238 156 G C 0.156 174.868 174.900 -0.314 0.000 1.039 156 G CA 0.533 45.418 45.100 -0.359 0.000 0.759 156 G HN 1.383 nan 8.290 nan 0.000 0.501 157 T N -4.715 109.648 114.554 -0.318 0.000 2.843 157 T HA 0.538 4.902 4.350 0.023 0.000 0.302 157 T C 0.245 174.776 174.700 -0.281 0.000 1.232 157 T CA -0.586 61.348 62.100 -0.275 0.000 1.009 157 T CB 1.070 69.889 68.868 -0.082 0.000 1.254 157 T HN 0.372 nan 8.240 nan 0.000 0.504 158 W N 0.766 122.080 121.300 0.025 0.000 3.466 158 W HA 0.213 4.888 4.660 0.026 0.000 0.323 158 W C 0.827 177.392 176.519 0.077 0.000 1.264 158 W CA -0.565 56.827 57.345 0.079 0.000 1.750 158 W CB -0.240 29.252 29.460 0.054 0.000 1.040 158 W HN 0.769 nan 8.180 nan 0.000 0.742 159 D N 1.142 121.646 120.400 0.174 0.000 2.126 159 D HA -0.252 4.402 4.640 0.023 0.000 0.190 159 D C 2.256 178.593 176.300 0.062 0.000 1.001 159 D CA 2.056 56.114 54.000 0.096 0.000 0.841 159 D CB -0.625 40.193 40.800 0.031 0.000 0.949 159 D HN 0.171 nan 8.370 nan 0.000 0.446 160 A N -1.277 121.546 122.820 0.004 0.000 2.209 160 A HA -0.096 4.238 4.320 0.023 0.000 0.212 160 A C 1.075 178.469 177.584 -0.316 0.000 1.158 160 A CA 0.880 52.805 52.037 -0.186 0.000 0.742 160 A CB -0.372 18.443 19.000 -0.309 0.000 0.790 160 A HN 0.322 nan 8.150 nan 0.000 0.472 161 Y N -0.892 119.460 120.300 0.086 0.000 2.425 161 Y HA 0.083 4.646 4.550 0.022 0.000 0.261 161 Y C 2.024 177.932 175.900 0.013 0.000 1.084 161 Y CA 0.313 58.444 58.100 0.052 0.000 1.248 161 Y CB 0.251 38.765 38.460 0.091 0.000 1.270 161 Y HN 0.391 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.515 120.400 0.192 0.000 2.097 162 K HA -0.125 4.208 4.320 0.023 0.000 0.206 162 K C 1.008 177.633 176.600 0.042 0.000 1.049 162 K CA 2.014 58.359 56.287 0.096 0.000 0.933 162 K CB -0.230 32.340 32.500 0.115 0.000 0.717 162 K HN 0.054 nan 8.250 nan 0.000 0.442 163 N N 0.553 119.273 118.700 0.033 0.000 2.467 163 N HA 0.092 4.846 4.740 0.023 0.000 0.184 163 N C 0.348 175.859 175.510 0.002 0.000 1.106 163 N CA 0.397 53.453 53.050 0.009 0.000 0.892 163 N CB 0.045 38.532 38.487 -0.000 0.000 0.969 163 N HN 0.209 nan 8.380 nan 0.000 0.454 164 L N 0.000 121.230 121.223 0.012 0.000 2.949 164 L HA 0.000 4.354 4.340 0.023 0.000 0.249 164 L CA 0.000 54.844 54.840 0.006 0.000 0.813 164 L CB 0.000 42.074 42.059 0.025 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502