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 1l22_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQGRWDEAA 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 0.000 175.820 176.300 -0.800 0.000 1.140 1 M CA 0.000 54.775 55.300 -0.874 0.000 0.988 1 M CB 0.000 31.593 32.600 -1.678 0.000 1.302 2 N N 2.207 120.542 118.700 -0.608 0.000 2.902 2 N HA 0.488 5.227 4.740 -0.001 0.000 0.268 2 N C -0.079 175.294 175.510 -0.229 0.000 1.450 2 N CA -0.860 52.029 53.050 -0.268 0.000 0.819 2 N CB 0.428 38.882 38.487 -0.055 0.000 1.540 2 N HN 0.597 nan 8.380 nan 0.000 0.545 3 I N -0.265 120.246 120.570 -0.098 0.000 2.194 3 I HA -0.086 4.083 4.170 -0.001 0.000 0.246 3 I C 1.226 177.161 176.117 -0.302 0.000 1.093 3 I CA 1.481 62.653 61.300 -0.212 0.000 1.355 3 I CB -0.564 37.260 38.000 -0.292 0.000 1.046 3 I HN 0.607 nan 8.210 nan 0.000 0.413 4 F N 0.779 120.634 119.950 -0.157 0.000 2.134 4 F HA -0.171 4.355 4.527 -0.001 0.000 0.299 4 F C 2.508 178.344 175.800 0.059 0.000 1.097 4 F CA 1.748 59.696 58.000 -0.088 0.000 1.264 4 F CB -0.755 38.169 39.000 -0.127 0.000 1.001 4 F HN 0.118 nan 8.300 nan 0.000 0.479 5 E N -0.177 120.079 120.200 0.095 0.000 2.072 5 E HA -0.237 4.112 4.350 -0.001 0.000 0.191 5 E C 2.238 178.775 176.600 -0.105 0.000 0.985 5 E CA 1.128 57.515 56.400 -0.021 0.000 0.801 5 E CB -0.252 29.360 29.700 -0.145 0.000 0.750 5 E HN 0.393 nan 8.360 nan 0.000 0.452 6 M N 0.590 120.039 119.600 -0.251 0.000 2.065 6 M HA -0.202 4.277 4.480 -0.001 0.000 0.259 6 M C 2.097 178.308 176.300 -0.148 0.000 1.069 6 M CA 1.576 56.644 55.300 -0.387 0.000 1.110 6 M CB -0.014 32.333 32.600 -0.423 0.000 1.328 6 M HN 0.140 nan 8.290 nan 0.000 0.405 7 L N -0.585 120.590 121.223 -0.081 0.000 2.156 7 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 7 L C 2.539 179.393 176.870 -0.028 0.000 1.095 7 L CA 0.824 55.632 54.840 -0.053 0.000 0.770 7 L CB -0.551 41.413 42.059 -0.159 0.000 0.914 7 L HN 0.312 nan 8.230 nan 0.000 0.439 8 R N 0.910 121.428 120.500 0.030 0.000 2.120 8 R HA -0.140 4.199 4.340 -0.001 0.000 0.234 8 R C 1.989 178.274 176.300 -0.025 0.000 1.123 8 R CA 1.562 57.618 56.100 -0.072 0.000 0.975 8 R CB -0.439 29.861 30.300 0.000 0.000 0.866 8 R HN 0.290 nan 8.270 nan 0.000 0.446 9 I N 0.277 120.868 120.570 0.034 0.000 2.286 9 I HA -0.212 3.957 4.170 -0.001 0.000 0.245 9 I C 1.335 177.511 176.117 0.100 0.000 1.104 9 I CA 1.417 62.768 61.300 0.086 0.000 1.397 9 I CB -0.278 37.838 38.000 0.193 0.000 1.072 9 I HN 0.189 nan 8.210 nan 0.000 0.417 10 D N 0.369 120.851 120.400 0.137 0.000 2.224 10 D HA -0.116 4.524 4.640 -0.001 0.000 0.205 10 D C 2.024 178.383 176.300 0.098 0.000 0.965 10 D CA 1.007 55.091 54.000 0.140 0.000 0.852 10 D CB 0.040 40.962 40.800 0.202 0.000 0.947 10 D HN 0.358 nan 8.370 nan 0.000 0.494 11 E N -0.135 120.102 120.200 0.061 0.000 2.290 11 E HA 0.234 4.583 4.350 -0.001 0.000 0.197 11 E C 1.356 177.969 176.600 0.021 0.000 0.948 11 E CA 0.494 56.942 56.400 0.080 0.000 0.895 11 E CB 0.828 30.586 29.700 0.098 0.000 0.865 11 E HN 0.168 nan 8.360 nan 0.000 0.486 12 G N 1.610 110.390 108.800 -0.034 0.000 2.782 12 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.228 12 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.228 12 G C -1.017 173.830 174.900 -0.088 0.000 1.372 12 G CA -0.158 44.903 45.100 -0.065 0.000 0.862 12 G HN 0.159 nan 8.290 nan 0.000 0.547 13 L N 0.084 121.253 121.223 -0.089 0.000 2.376 13 L HA 0.888 5.227 4.340 -0.001 0.000 0.275 13 L C 0.051 176.882 176.870 -0.066 0.000 0.987 13 L CA -0.685 54.115 54.840 -0.068 0.000 0.828 13 L CB 1.610 43.633 42.059 -0.059 0.000 1.249 13 L HN 0.774 nan 8.230 nan 0.000 0.409 14 R N 5.486 125.976 120.500 -0.016 0.000 2.575 14 R HA 0.477 4.816 4.340 -0.001 0.000 0.293 14 R C -0.173 176.182 176.300 0.091 0.000 0.983 14 R CA -0.683 55.409 56.100 -0.013 0.000 0.887 14 R CB 1.881 32.066 30.300 -0.192 0.000 1.184 14 R HN 0.721 nan 8.270 nan 0.000 0.445 15 L N 1.357 122.619 121.223 0.065 0.000 2.607 15 L HA 0.239 4.578 4.340 -0.001 0.000 0.228 15 L C 0.357 177.278 176.870 0.085 0.000 1.123 15 L CA 0.262 55.144 54.840 0.070 0.000 0.890 15 L CB -0.048 42.034 42.059 0.038 0.000 1.103 15 L HN 0.337 nan 8.230 nan 0.000 0.468 16 K N 0.806 121.278 120.400 0.120 0.000 2.371 16 K HA 0.460 4.779 4.320 -0.001 0.000 0.251 16 K C -0.243 176.478 176.600 0.203 0.000 0.934 16 K CA -0.596 55.764 56.287 0.122 0.000 0.798 16 K CB 1.645 34.200 32.500 0.091 0.000 1.204 16 K HN -0.122 nan 8.250 nan 0.000 0.427 17 I N 4.855 125.511 120.570 0.144 0.000 2.948 17 I HA -0.049 4.120 4.170 -0.001 0.000 0.303 17 I C -0.119 176.152 176.117 0.258 0.000 1.224 17 I CA 0.672 62.057 61.300 0.142 0.000 1.442 17 I CB -0.166 37.861 38.000 0.045 0.000 1.328 17 I HN 0.694 nan 8.210 nan 0.000 0.578 18 Y N 3.732 124.136 120.300 0.174 0.000 2.670 18 Y HA 0.609 5.158 4.550 -0.001 0.000 0.334 18 Y C -1.369 174.635 175.900 0.173 0.000 1.185 18 Y CA -1.573 56.621 58.100 0.156 0.000 1.053 18 Y CB 0.961 39.477 38.460 0.092 0.000 1.298 18 Y HN 0.281 nan 8.280 nan 0.000 0.459 19 K N 2.142 122.670 120.400 0.213 0.000 2.159 19 K HA 0.248 4.567 4.320 -0.001 0.000 0.266 19 K C -0.933 175.751 176.600 0.140 0.000 0.975 19 K CA -0.858 55.425 56.287 -0.007 0.000 0.865 19 K CB 1.145 33.587 32.500 -0.098 0.000 1.087 19 K HN 0.825 nan 8.250 nan 0.000 0.446 20 D N 0.402 120.802 120.400 -0.001 0.000 2.414 20 D HA -0.061 4.578 4.640 -0.001 0.000 0.259 20 D C 1.082 177.415 176.300 0.056 0.000 1.269 20 D CA -0.275 53.806 54.000 0.136 0.000 1.028 20 D CB 0.237 41.102 40.800 0.108 0.000 1.093 20 D HN 0.576 nan 8.370 nan 0.000 0.545 21 T N -2.887 111.706 114.554 0.066 0.000 2.929 21 T HA -0.143 4.206 4.350 -0.001 0.000 0.271 21 T C 1.135 175.793 174.700 -0.070 0.000 1.085 21 T CA 0.885 62.990 62.100 0.007 0.000 1.125 21 T CB -0.260 68.622 68.868 0.024 0.000 0.874 21 T HN 0.418 nan 8.240 nan 0.000 0.494 22 E N 1.022 121.145 120.200 -0.128 0.000 2.481 22 E HA 0.200 4.549 4.350 -0.001 0.000 0.195 22 E C 1.687 177.946 176.600 -0.568 0.000 1.047 22 E CA 0.613 56.824 56.400 -0.315 0.000 0.867 22 E CB -0.022 29.476 29.700 -0.337 0.000 0.858 22 E HN 0.775 nan 8.360 nan 0.000 0.513 23 G N 0.886 109.441 108.800 -0.409 0.000 2.159 23 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.227 23 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.227 23 G C -0.080 174.544 174.900 -0.460 0.000 0.986 23 G CA -0.028 44.828 45.100 -0.405 0.000 0.651 23 G HN 0.260 nan 8.290 nan 0.000 0.523 24 Y N -0.564 119.622 120.300 -0.190 0.000 2.335 24 Y HA 0.590 5.139 4.550 -0.001 0.000 0.323 24 Y C 0.931 176.671 175.900 -0.267 0.000 1.224 24 Y CA -1.306 56.651 58.100 -0.239 0.000 1.241 24 Y CB 0.781 39.167 38.460 -0.123 0.000 1.235 24 Y HN 0.144 nan 8.280 nan 0.000 0.492 25 Y N 1.659 122.004 120.300 0.076 0.000 2.569 25 Y HA 0.165 4.715 4.550 -0.001 0.000 0.332 25 Y C 0.335 176.145 175.900 -0.151 0.000 1.120 25 Y CA 0.183 58.245 58.100 -0.063 0.000 1.416 25 Y CB 0.386 38.835 38.460 -0.018 0.000 1.210 25 Y HN 0.541 nan 8.280 nan 0.000 0.528 26 T N 4.924 119.357 114.554 -0.200 0.000 2.883 26 T HA 0.673 5.022 4.350 -0.001 0.000 0.296 26 T C -1.226 173.254 174.700 -0.367 0.000 1.117 26 T CA -0.728 61.154 62.100 -0.363 0.000 1.006 26 T CB 2.191 70.672 68.868 -0.646 0.000 1.191 26 T HN 0.522 nan 8.240 nan 0.000 0.508 27 I N -0.352 120.197 120.570 -0.035 0.000 3.093 27 I HA 0.584 4.753 4.170 -0.001 0.000 0.308 27 I C 0.584 176.868 176.117 0.277 0.000 1.303 27 I CA 0.276 61.685 61.300 0.182 0.000 0.975 27 I CB 1.634 39.714 38.000 0.134 0.000 1.286 27 I HN 0.916 nan 8.210 nan 0.000 0.459 28 G N 4.462 113.415 108.800 0.255 0.000 2.556 28 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.283 28 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.283 28 G C -0.152 174.842 174.900 0.156 0.000 1.177 28 G CA 0.388 45.589 45.100 0.168 0.000 0.978 28 G HN 0.724 nan 8.290 nan 0.000 0.554 29 I N 2.677 123.291 120.570 0.073 0.000 2.318 29 I HA 0.487 4.656 4.170 -0.001 0.000 0.285 29 I C 1.388 177.613 176.117 0.181 0.000 1.127 29 I CA 1.026 62.280 61.300 -0.077 0.000 1.243 29 I CB 0.352 37.938 38.000 -0.689 0.000 1.498 29 I HN 1.802 nan 8.210 nan 0.000 0.535 30 G N 2.806 111.784 108.800 0.297 0.000 2.198 30 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.260 30 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.260 30 G C 0.203 175.252 174.900 0.249 0.000 1.025 30 G CA 0.022 45.341 45.100 0.365 0.000 0.769 30 G HN 0.727 nan 8.290 nan 0.000 0.507 31 H N -0.308 118.850 119.070 0.147 0.000 3.004 31 H HA 0.508 5.064 4.556 -0.001 0.000 0.267 31 H C 0.725 176.047 175.328 -0.010 0.000 1.165 31 H CA -0.811 55.270 56.048 0.055 0.000 1.450 31 H CB 0.350 30.167 29.762 0.092 0.000 1.488 31 H HN 0.375 nan 8.280 nan 0.000 0.478 32 L N 5.643 126.599 121.223 -0.445 0.000 2.513 32 L HA 0.043 4.382 4.340 -0.001 0.000 0.272 32 L C -0.181 176.499 176.870 -0.315 0.000 1.187 32 L CA 0.535 55.191 54.840 -0.306 0.000 0.895 32 L CB 0.208 42.103 42.059 -0.274 0.000 1.147 32 L HN 0.860 nan 8.230 nan 0.000 0.483 33 L N 3.054 124.215 121.223 -0.103 0.000 2.189 33 L HA 0.252 4.591 4.340 -0.001 0.000 0.199 33 L C 0.831 177.679 176.870 -0.038 0.000 1.074 33 L CA 0.778 55.608 54.840 -0.016 0.000 0.783 33 L CB -0.081 42.016 42.059 0.062 0.000 0.955 33 L HN 0.791 nan 8.230 nan 0.000 0.460 34 T N -1.807 112.735 114.554 -0.021 0.000 2.957 34 T HA 0.211 4.560 4.350 -0.001 0.000 0.336 34 T C -0.271 174.368 174.700 -0.103 0.000 1.462 34 T CA -0.653 61.419 62.100 -0.048 0.000 1.073 34 T CB 1.604 70.489 68.868 0.027 0.000 1.319 34 T HN -0.006 nan 8.240 nan 0.000 0.485 35 K N 1.249 121.499 120.400 -0.249 0.000 2.426 35 K HA 0.152 4.471 4.320 -0.001 0.000 0.193 35 K C 0.993 177.587 176.600 -0.010 0.000 1.028 35 K CA -0.018 56.004 56.287 -0.443 0.000 1.047 35 K CB 0.239 32.348 32.500 -0.652 0.000 0.821 35 K HN 0.506 nan 8.250 nan 0.000 0.513 36 S N 1.527 117.258 115.700 0.051 0.000 2.576 36 S HA 0.108 4.578 4.470 -0.001 0.000 0.276 36 S C -1.827 172.908 174.600 0.226 0.000 1.339 36 S CA -1.339 56.930 58.200 0.116 0.000 1.039 36 S CB 0.910 64.157 63.200 0.080 0.000 0.902 36 S HN -0.117 nan 8.310 nan 0.000 0.516 37 P HA 0.049 nan 4.420 nan 0.000 0.223 37 P C 0.254 177.756 177.300 0.337 0.000 1.151 37 P CA 0.437 63.665 63.100 0.213 0.000 0.787 37 P CB -0.024 31.748 31.700 0.121 0.000 0.788 38 S N 0.242 116.074 115.700 0.221 0.000 2.455 38 S HA 0.104 4.573 4.470 -0.001 0.000 0.278 38 S C 1.123 175.716 174.600 -0.012 0.000 1.216 38 S CA -0.650 57.624 58.200 0.124 0.000 1.055 38 S CB -0.204 63.027 63.200 0.050 0.000 0.939 38 S HN -0.109 nan 8.310 nan 0.000 0.494 39 L N 6.077 127.213 121.223 -0.145 0.000 2.265 39 L HA -0.021 4.318 4.340 -0.001 0.000 0.215 39 L C 1.866 178.545 176.870 -0.319 0.000 1.117 39 L CA 1.754 56.262 54.840 -0.553 0.000 0.782 39 L CB -0.625 41.246 42.059 -0.314 0.000 0.914 39 L HN 0.668 nan 8.230 nan 0.000 0.441 40 N N 0.027 118.638 118.700 -0.149 0.000 2.171 40 N HA -0.065 4.674 4.740 -0.001 0.000 0.184 40 N C 1.858 177.317 175.510 -0.085 0.000 1.021 40 N CA 1.398 54.391 53.050 -0.095 0.000 0.854 40 N CB -0.267 38.192 38.487 -0.047 0.000 0.994 40 N HN 0.496 nan 8.380 nan 0.000 0.426 41 A N 1.207 123.989 122.820 -0.063 0.000 1.940 41 A HA -0.074 4.245 4.320 -0.001 0.000 0.219 41 A C 2.356 179.903 177.584 -0.062 0.000 1.176 41 A CA 2.018 54.032 52.037 -0.037 0.000 0.631 41 A CB -0.727 18.274 19.000 0.002 0.000 0.814 41 A HN 0.336 nan 8.150 nan 0.000 0.446 42 A N -0.307 122.428 122.820 -0.142 0.000 1.902 42 A HA -0.145 4.175 4.320 -0.001 0.000 0.217 42 A C 2.088 179.597 177.584 -0.125 0.000 1.181 42 A CA 1.865 53.800 52.037 -0.170 0.000 0.623 42 A CB -0.384 18.344 19.000 -0.454 0.000 0.818 42 A HN 0.535 nan 8.150 nan 0.000 0.443 43 K N -0.341 119.976 120.400 -0.138 0.000 2.211 43 K HA -0.056 4.263 4.320 -0.001 0.000 0.203 43 K C 2.357 178.929 176.600 -0.047 0.000 1.050 43 K CA 1.163 57.400 56.287 -0.084 0.000 0.945 43 K CB -0.125 32.327 32.500 -0.080 0.000 0.732 43 K HN 0.457 nan 8.250 nan 0.000 0.451 44 S N 0.839 116.513 115.700 -0.043 0.000 2.371 44 S HA -0.123 4.346 4.470 -0.001 0.000 0.224 44 S C 1.802 176.394 174.600 -0.013 0.000 1.029 44 S CA 0.987 59.172 58.200 -0.024 0.000 0.978 44 S CB -0.052 63.135 63.200 -0.023 0.000 0.833 44 S HN 0.165 nan 8.310 nan 0.000 0.466 45 E N 1.036 121.229 120.200 -0.011 0.000 2.077 45 E HA -0.118 4.231 4.350 -0.001 0.000 0.193 45 E C 2.089 178.701 176.600 0.020 0.000 0.989 45 E CA 0.976 57.381 56.400 0.009 0.000 0.800 45 E CB -0.695 29.014 29.700 0.016 0.000 0.746 45 E HN 0.487 nan 8.360 nan 0.000 0.452 46 L N 2.003 123.233 121.223 0.011 0.000 1.989 46 L HA -0.204 4.136 4.340 -0.001 0.000 0.211 46 L C 1.617 178.487 176.870 0.000 0.000 1.071 46 L CA 2.038 56.885 54.840 0.012 0.000 0.749 46 L CB -0.626 41.435 42.059 0.003 0.000 0.890 46 L HN -0.064 nan 8.230 nan 0.000 0.431 47 D N -0.430 119.966 120.400 -0.005 0.000 2.144 47 D HA -0.230 4.409 4.640 -0.001 0.000 0.199 47 D C 2.141 178.439 176.300 -0.004 0.000 0.984 47 D CA 1.479 55.475 54.000 -0.006 0.000 0.834 47 D CB -0.095 40.700 40.800 -0.008 0.000 0.955 47 D HN 0.451 nan 8.370 nan 0.000 0.465 48 K N 0.737 121.137 120.400 -0.000 0.000 2.026 48 K HA -0.101 4.218 4.320 -0.001 0.000 0.208 48 K C 1.991 178.593 176.600 0.004 0.000 1.048 48 K CA 1.435 57.724 56.287 0.003 0.000 0.929 48 K CB -0.069 32.434 32.500 0.006 0.000 0.713 48 K HN 0.018 nan 8.250 nan 0.000 0.439 49 A N 0.924 123.748 122.820 0.006 0.000 1.969 49 A HA -0.075 4.245 4.320 -0.001 0.000 0.218 49 A C 1.942 179.510 177.584 -0.027 0.000 1.169 49 A CA 1.164 53.198 52.037 -0.006 0.000 0.635 49 A CB -0.292 18.703 19.000 -0.007 0.000 0.810 49 A HN 0.338 nan 8.150 nan 0.000 0.445 50 I N -1.783 118.774 120.570 -0.022 0.000 3.035 50 I HA 0.127 4.296 4.170 -0.001 0.000 0.271 50 I C 1.786 177.897 176.117 -0.011 0.000 1.190 50 I CA 1.350 62.638 61.300 -0.020 0.000 1.472 50 I CB -1.313 36.677 38.000 -0.017 0.000 1.116 50 I HN 0.501 nan 8.210 nan 0.000 0.443 51 G N 2.844 111.640 108.800 -0.008 0.000 2.137 51 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.237 51 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.237 51 G C 0.399 175.297 174.900 -0.004 0.000 1.002 51 G CA 0.526 45.623 45.100 -0.005 0.000 0.702 51 G HN 0.586 nan 8.290 nan 0.000 0.515 52 R N -1.631 118.866 120.500 -0.005 0.000 2.795 52 R HA 0.573 4.912 4.340 -0.001 0.000 0.268 52 R C -1.305 174.992 176.300 -0.005 0.000 1.041 52 R CA -0.957 55.140 56.100 -0.004 0.000 0.927 52 R CB 0.364 30.662 30.300 -0.003 0.000 1.235 52 R HN -0.007 nan 8.270 nan 0.000 0.463 53 N N 0.166 118.863 118.700 -0.004 0.000 2.415 53 N HA 0.221 4.960 4.740 -0.001 0.000 0.246 53 N C -0.269 175.238 175.510 -0.004 0.000 1.078 53 N CA -0.322 52.725 53.050 -0.005 0.000 0.942 53 N CB 0.842 39.326 38.487 -0.005 0.000 1.140 53 N HN 0.525 nan 8.380 nan 0.000 0.501 54 C N 1.248 120.545 119.300 -0.005 0.000 2.674 54 C HA 0.253 4.712 4.460 -0.001 0.000 0.276 54 C C 0.984 175.973 174.990 -0.002 0.000 1.300 54 C CA -0.446 58.571 59.018 -0.002 0.000 1.732 54 C CB -1.451 26.289 27.740 -0.000 0.000 2.076 54 C HN 0.909 nan 8.230 nan 0.000 0.548 55 N N 0.458 119.153 118.700 -0.007 0.000 2.725 55 N HA -0.136 4.603 4.740 -0.001 0.000 0.251 55 N C 0.811 176.318 175.510 -0.006 0.000 1.031 55 N CA 1.295 54.340 53.050 -0.009 0.000 0.720 55 N CB -1.293 37.191 38.487 -0.005 0.000 0.930 55 N HN 0.899 nan 8.380 nan 0.000 0.543 56 G N -2.424 106.370 108.800 -0.010 0.000 2.175 56 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.265 56 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.265 56 G C 0.032 174.944 174.900 0.020 0.000 0.979 56 G CA 0.634 45.732 45.100 -0.003 0.000 0.663 56 G HN 0.903 nan 8.290 nan 0.000 0.533 57 V N 1.136 121.061 119.914 0.018 0.000 2.841 57 V HA 0.804 4.923 4.120 -0.001 0.000 0.310 57 V C 0.268 176.375 176.094 0.023 0.000 1.090 57 V CA -0.362 61.954 62.300 0.028 0.000 0.930 57 V CB 2.107 33.943 31.823 0.023 0.000 1.014 57 V HN 0.779 nan 8.190 nan 0.000 0.425 58 I N 0.548 121.136 120.570 0.030 0.000 3.042 58 I HA 0.870 5.039 4.170 -0.001 0.000 0.310 58 I C 0.083 176.213 176.117 0.023 0.000 1.117 58 I CA -0.630 60.684 61.300 0.023 0.000 1.003 58 I CB 2.543 40.557 38.000 0.024 0.000 1.228 58 I HN 0.660 nan 8.210 nan 0.000 0.443 59 T N -0.740 113.824 114.554 0.017 0.000 2.902 59 T HA 0.327 4.676 4.350 -0.001 0.000 0.280 59 T C 0.780 175.491 174.700 0.019 0.000 0.992 59 T CA -0.476 61.633 62.100 0.015 0.000 1.015 59 T CB 1.791 70.665 68.868 0.010 0.000 1.044 59 T HN 0.898 nan 8.240 nan 0.000 0.520 60 K N 0.539 120.948 120.400 0.016 0.000 2.044 60 K HA -0.224 4.095 4.320 -0.001 0.000 0.210 60 K C 1.608 178.223 176.600 0.025 0.000 1.049 60 K CA 2.321 58.619 56.287 0.018 0.000 0.927 60 K CB -0.480 32.026 32.500 0.011 0.000 0.713 60 K HN 0.720 nan 8.250 nan 0.000 0.443 61 D N 0.064 120.475 120.400 0.018 0.000 2.123 61 D HA -0.156 4.484 4.640 -0.001 0.000 0.196 61 D C 1.665 177.981 176.300 0.026 0.000 0.992 61 D CA 1.464 55.475 54.000 0.019 0.000 0.833 61 D CB 0.072 40.878 40.800 0.009 0.000 0.954 61 D HN 0.355 nan 8.370 nan 0.000 0.455 62 E N 0.020 120.233 120.200 0.021 0.000 2.072 62 E HA -0.114 4.235 4.350 -0.001 0.000 0.191 62 E C 2.127 178.745 176.600 0.029 0.000 0.985 62 E CA 0.895 57.305 56.400 0.017 0.000 0.801 62 E CB -0.079 29.626 29.700 0.008 0.000 0.750 62 E HN 0.251 nan 8.360 nan 0.000 0.452 63 A N 1.238 124.084 122.820 0.043 0.000 1.933 63 A HA -0.234 4.085 4.320 -0.001 0.000 0.218 63 A C 1.894 179.554 177.584 0.126 0.000 1.175 63 A CA 1.484 53.561 52.037 0.067 0.000 0.628 63 A CB -0.359 18.673 19.000 0.054 0.000 0.814 63 A HN 0.147 nan 8.150 nan 0.000 0.444 64 E N -0.642 119.630 120.200 0.121 0.000 2.152 64 E HA -0.161 4.188 4.350 -0.001 0.000 0.192 64 E C 2.036 178.746 176.600 0.183 0.000 0.983 64 E CA 1.236 57.751 56.400 0.191 0.000 0.818 64 E CB -0.053 29.719 29.700 0.120 0.000 0.758 64 E HN 0.697 nan 8.360 nan 0.000 0.467 65 K N 1.018 121.481 120.400 0.105 0.000 2.025 65 K HA -0.126 4.193 4.320 -0.001 0.000 0.207 65 K C 2.018 178.681 176.600 0.106 0.000 1.049 65 K CA 0.903 57.236 56.287 0.077 0.000 0.933 65 K CB -0.050 32.471 32.500 0.035 0.000 0.714 65 K HN 0.062 nan 8.250 nan 0.000 0.438 66 L N 0.343 121.619 121.223 0.088 0.000 2.079 66 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 66 L C 2.436 179.471 176.870 0.276 0.000 1.081 66 L CA 1.495 56.369 54.840 0.057 0.000 0.752 66 L CB -0.479 41.507 42.059 -0.121 0.000 0.896 66 L HN 0.284 nan 8.230 nan 0.000 0.433 67 F N 1.063 121.117 119.950 0.172 0.000 2.075 67 F HA -0.285 4.241 4.527 -0.001 0.000 0.297 67 F C 2.270 178.267 175.800 0.329 0.000 1.113 67 F CA 1.803 59.975 58.000 0.287 0.000 1.218 67 F CB -0.083 39.069 39.000 0.253 0.000 0.984 67 F HN 0.152 nan 8.300 nan 0.000 0.472 68 N N -0.142 118.715 118.700 0.261 0.000 2.104 68 N HA -0.263 4.476 4.740 -0.001 0.000 0.190 68 N C 1.622 177.225 175.510 0.156 0.000 1.024 68 N CA 1.694 54.849 53.050 0.174 0.000 0.853 68 N CB -0.206 38.322 38.487 0.070 0.000 1.008 68 N HN 0.478 nan 8.380 nan 0.000 0.424 69 Q N 0.322 120.214 119.800 0.153 0.000 2.084 69 Q HA -0.130 4.210 4.340 -0.001 0.000 0.202 69 Q C 1.043 177.134 176.000 0.150 0.000 0.978 69 Q CA 1.060 56.939 55.803 0.126 0.000 0.844 69 Q CB 0.089 28.888 28.738 0.101 0.000 0.898 69 Q HN 0.385 nan 8.270 nan 0.000 0.426 70 D N -0.109 120.437 120.400 0.242 0.000 2.144 70 D HA -0.094 4.545 4.640 -0.001 0.000 0.200 70 D C 1.944 178.403 176.300 0.265 0.000 0.978 70 D CA 0.748 54.908 54.000 0.266 0.000 0.833 70 D CB 0.003 41.051 40.800 0.412 0.000 0.961 70 D HN 0.043 nan 8.370 nan 0.000 0.470 71 V N 0.969 120.997 119.914 0.189 0.000 2.307 71 V HA -0.216 3.903 4.120 -0.001 0.000 0.245 71 V C 2.129 178.217 176.094 -0.010 0.000 1.045 71 V CA 1.793 64.075 62.300 -0.029 0.000 1.024 71 V CB -0.424 31.073 31.823 -0.544 0.000 0.651 71 V HN 0.090 nan 8.190 nan 0.000 0.449 72 D N 0.425 120.845 120.400 0.033 0.000 2.097 72 D HA -0.156 4.483 4.640 -0.001 0.000 0.195 72 D C 2.098 178.408 176.300 0.017 0.000 0.989 72 D CA 1.617 55.634 54.000 0.029 0.000 0.827 72 D CB -0.158 40.673 40.800 0.051 0.000 0.966 72 D HN 0.356 nan 8.370 nan 0.000 0.456 73 A N 0.319 123.161 122.820 0.036 0.000 1.933 73 A HA 0.074 4.393 4.320 -0.001 0.000 0.218 73 A C 2.351 179.937 177.584 0.004 0.000 1.175 73 A CA 2.045 54.093 52.037 0.019 0.000 0.628 73 A CB -0.979 18.037 19.000 0.027 0.000 0.814 73 A HN 0.329 nan 8.150 nan 0.000 0.444 74 A N -0.449 122.389 122.820 0.030 0.000 1.877 74 A HA -0.009 4.310 4.320 -0.001 0.000 0.216 74 A C 2.233 179.798 177.584 -0.032 0.000 1.186 74 A CA 1.800 53.852 52.037 0.026 0.000 0.620 74 A CB -0.997 18.073 19.000 0.117 0.000 0.822 74 A HN 0.380 nan 8.150 nan 0.000 0.443 75 V N 0.134 120.016 119.914 -0.053 0.000 2.255 75 V HA -0.301 3.819 4.120 -0.001 0.000 0.247 75 V C 2.654 178.655 176.094 -0.156 0.000 1.051 75 V CA 2.361 64.585 62.300 -0.127 0.000 1.018 75 V CB -0.854 30.910 31.823 -0.098 0.000 0.641 75 V HN 0.528 nan 8.190 nan 0.000 0.445 76 R N 0.028 120.474 120.500 -0.090 0.000 2.096 76 R HA -0.111 4.228 4.340 -0.001 0.000 0.235 76 R C 2.457 178.710 176.300 -0.079 0.000 1.127 76 R CA 1.402 57.455 56.100 -0.077 0.000 0.968 76 R CB -0.805 29.471 30.300 -0.041 0.000 0.861 76 R HN 0.614 nan 8.270 nan 0.000 0.440 77 G N 1.189 109.949 108.800 -0.067 0.000 2.418 77 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.217 77 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.217 77 G C 1.447 176.302 174.900 -0.075 0.000 1.158 77 G CA 0.503 45.568 45.100 -0.057 0.000 0.771 77 G HN 0.160 nan 8.290 nan 0.000 0.545 78 I N 0.445 120.946 120.570 -0.115 0.000 2.226 78 I HA -0.131 4.038 4.170 -0.001 0.000 0.245 78 I C 2.595 178.616 176.117 -0.159 0.000 1.100 78 I CA 0.758 61.973 61.300 -0.143 0.000 1.374 78 I CB -0.150 37.698 38.000 -0.253 0.000 1.057 78 I HN 0.121 nan 8.210 nan 0.000 0.413 79 L N -0.114 120.988 121.223 -0.202 0.000 2.275 79 L HA -0.128 4.212 4.340 -0.001 0.000 0.215 79 L C 2.439 179.263 176.870 -0.076 0.000 1.119 79 L CA 1.038 55.786 54.840 -0.154 0.000 0.790 79 L CB -0.475 41.489 42.059 -0.158 0.000 0.919 79 L HN 0.170 nan 8.230 nan 0.000 0.443 80 R N -0.558 119.904 120.500 -0.064 0.000 2.280 80 R HA 0.055 4.394 4.340 -0.001 0.000 0.195 80 R C 0.662 176.945 176.300 -0.028 0.000 0.935 80 R CA -0.123 55.954 56.100 -0.038 0.000 1.033 80 R CB 0.093 30.372 30.300 -0.034 0.000 0.964 80 R HN 0.225 nan 8.270 nan 0.000 0.489 81 N N 0.546 119.227 118.700 -0.032 0.000 2.434 81 N HA 0.078 4.817 4.740 -0.001 0.000 0.272 81 N C 0.428 175.934 175.510 -0.006 0.000 1.040 81 N CA 0.100 53.140 53.050 -0.018 0.000 0.956 81 N CB 1.767 40.242 38.487 -0.019 0.000 1.108 81 N HN 0.014 nan 8.380 nan 0.000 0.481 82 A N 4.384 127.203 122.820 -0.001 0.000 1.972 82 A HA -0.135 4.184 4.320 -0.001 0.000 0.219 82 A C 1.939 179.530 177.584 0.012 0.000 1.169 82 A CA 1.480 53.521 52.037 0.005 0.000 0.635 82 A CB -0.033 18.969 19.000 0.004 0.000 0.810 82 A HN 0.727 nan 8.150 nan 0.000 0.446 83 K N -0.742 119.665 120.400 0.013 0.000 2.211 83 K HA 0.271 4.591 4.320 -0.001 0.000 0.201 83 K C 1.696 178.314 176.600 0.030 0.000 1.052 83 K CA 0.540 56.839 56.287 0.020 0.000 0.973 83 K CB -0.105 32.407 32.500 0.020 0.000 0.766 83 K HN 0.457 nan 8.250 nan 0.000 0.466 84 L N 0.330 121.569 121.223 0.027 0.000 2.127 84 L HA -0.004 4.335 4.340 -0.001 0.000 0.203 84 L C 2.331 179.244 176.870 0.073 0.000 1.080 84 L CA 0.789 55.655 54.840 0.044 0.000 0.768 84 L CB -0.301 41.771 42.059 0.022 0.000 0.924 84 L HN 0.103 nan 8.230 nan 0.000 0.444 85 K N 0.599 121.024 120.400 0.043 0.000 2.059 85 K HA -0.206 4.113 4.320 -0.001 0.000 0.212 85 K C -0.539 176.130 176.600 0.116 0.000 1.050 85 K CA 1.964 58.288 56.287 0.061 0.000 0.927 85 K CB -0.794 31.720 32.500 0.023 0.000 0.714 85 K HN 0.184 nan 8.250 nan 0.000 0.447 86 P HA -0.107 nan 4.420 nan 0.000 0.217 86 P C 1.439 178.795 177.300 0.092 0.000 1.150 86 P CA 0.989 64.134 63.100 0.076 0.000 0.832 86 P CB 0.009 31.736 31.700 0.047 0.000 0.787 87 V N -1.177 118.799 119.914 0.103 0.000 2.307 87 V HA -0.253 3.866 4.120 -0.001 0.000 0.245 87 V C 2.450 178.634 176.094 0.149 0.000 1.045 87 V CA 1.611 63.976 62.300 0.108 0.000 1.024 87 V CB -1.579 30.301 31.823 0.096 0.000 0.651 87 V HN -0.012 nan 8.190 nan 0.000 0.449 88 Y N 1.626 121.958 120.300 0.054 0.000 2.081 88 Y HA -0.296 4.253 4.550 -0.003 0.000 0.280 88 Y C 2.450 178.381 175.900 0.053 0.000 1.163 88 Y CA 2.218 60.352 58.100 0.056 0.000 1.135 88 Y CB -0.307 38.176 38.460 0.038 0.000 0.970 88 Y HN 0.297 nan 8.280 nan 0.000 0.498 89 D N -0.831 119.702 120.400 0.222 0.000 2.218 89 D HA -0.159 4.481 4.640 -0.001 0.000 0.204 89 D C 2.268 178.595 176.300 0.045 0.000 0.976 89 D CA 1.544 55.618 54.000 0.124 0.000 0.853 89 D CB -0.412 40.461 40.800 0.121 0.000 0.939 89 D HN 0.476 nan 8.370 nan 0.000 0.481 90 S N -0.677 115.054 115.700 0.053 0.000 2.558 90 S HA 0.061 4.530 4.470 -0.001 0.000 0.217 90 S C 0.896 175.535 174.600 0.065 0.000 0.975 90 S CA -0.262 57.970 58.200 0.054 0.000 0.912 90 S CB -0.043 63.193 63.200 0.060 0.000 0.776 90 S HN 0.063 nan 8.310 nan 0.000 0.526 91 L N 2.739 123.968 121.223 0.010 0.000 2.375 91 L HA 0.439 4.778 4.340 -0.001 0.000 0.268 91 L C 0.531 177.351 176.870 -0.083 0.000 1.058 91 L CA -1.091 53.751 54.840 0.003 0.000 0.803 91 L CB 0.653 42.687 42.059 -0.041 0.000 1.212 91 L HN 0.342 nan 8.230 nan 0.000 0.451 92 D N 0.978 121.327 120.400 -0.086 0.000 2.393 92 D HA 0.059 4.699 4.640 -0.001 0.000 0.246 92 D C 0.779 176.974 176.300 -0.175 0.000 1.275 92 D CA -0.151 53.778 54.000 -0.117 0.000 0.979 92 D CB 1.270 41.993 40.800 -0.128 0.000 1.101 92 D HN 0.570 nan 8.370 nan 0.000 0.505 93 A N 0.254 122.988 122.820 -0.143 0.000 1.969 93 A HA -0.065 4.254 4.320 -0.001 0.000 0.218 93 A C 2.333 179.812 177.584 -0.176 0.000 1.169 93 A CA 1.136 53.094 52.037 -0.131 0.000 0.635 93 A CB -0.715 18.256 19.000 -0.048 0.000 0.810 93 A HN 0.415 nan 8.150 nan 0.000 0.445 94 V N -0.112 119.633 119.914 -0.282 0.000 2.323 94 V HA -0.206 3.913 4.120 -0.001 0.000 0.244 94 V C 2.539 178.318 176.094 -0.524 0.000 1.041 94 V CA 1.984 63.966 62.300 -0.530 0.000 1.025 94 V CB -0.780 30.576 31.823 -0.780 0.000 0.656 94 V HN 0.518 nan 8.190 nan 0.000 0.451 95 R N -0.156 120.091 120.500 -0.421 0.000 2.120 95 R HA -0.112 4.228 4.340 -0.001 0.000 0.234 95 R C 2.501 178.658 176.300 -0.238 0.000 1.123 95 R CA 1.187 57.081 56.100 -0.344 0.000 0.975 95 R CB -0.343 29.827 30.300 -0.217 0.000 0.866 95 R HN 0.472 nan 8.270 nan 0.000 0.446 96 R N -0.024 120.326 120.500 -0.249 0.000 2.091 96 R HA -0.131 4.208 4.340 -0.001 0.000 0.238 96 R C 2.373 178.617 176.300 -0.093 0.000 1.136 96 R CA 1.600 57.544 56.100 -0.260 0.000 0.959 96 R CB -0.414 29.604 30.300 -0.471 0.000 0.856 96 R HN 0.270 nan 8.270 nan 0.000 0.437 97 C N -0.134 119.084 119.300 -0.137 0.000 2.425 97 C HA -0.052 4.407 4.460 -0.001 0.000 0.277 97 C C 2.864 177.763 174.990 -0.152 0.000 1.280 97 C CA 0.677 59.649 59.018 -0.076 0.000 1.744 97 C CB -0.918 26.843 27.740 0.035 0.000 1.989 97 C HN 0.584 nan 8.230 nan 0.000 0.491 98 A N -0.050 122.552 122.820 -0.362 0.000 1.969 98 A HA -0.098 4.221 4.320 -0.001 0.000 0.218 98 A C 2.020 179.418 177.584 -0.310 0.000 1.169 98 A CA 1.395 53.094 52.037 -0.563 0.000 0.635 98 A CB -0.497 17.665 19.000 -1.395 0.000 0.810 98 A HN 0.511 nan 8.150 nan 0.000 0.445 99 L N -0.188 121.011 121.223 -0.040 0.000 2.109 99 L HA 0.002 4.341 4.340 -0.001 0.000 0.207 99 L C 2.140 179.084 176.870 0.123 0.000 1.086 99 L CA 1.416 56.394 54.840 0.229 0.000 0.760 99 L CB -0.318 41.936 42.059 0.325 0.000 0.910 99 L HN 0.415 nan 8.230 nan 0.000 0.437 100 I N -0.241 120.390 120.570 0.101 0.000 2.226 100 I HA -0.299 3.870 4.170 -0.001 0.000 0.245 100 I C 2.359 178.519 176.117 0.072 0.000 1.100 100 I CA 1.300 62.647 61.300 0.079 0.000 1.374 100 I CB -0.639 37.388 38.000 0.046 0.000 1.057 100 I HN 0.436 nan 8.210 nan 0.000 0.413 101 N N 1.486 120.206 118.700 0.033 0.000 2.069 101 N HA -0.205 4.534 4.740 -0.001 0.000 0.191 101 N C 1.967 177.562 175.510 0.143 0.000 1.031 101 N CA 1.844 54.936 53.050 0.070 0.000 0.852 101 N CB -0.131 38.386 38.487 0.049 0.000 1.018 101 N HN 0.274 nan 8.380 nan 0.000 0.423 102 M N 0.026 119.664 119.600 0.062 0.000 2.080 102 M HA -0.151 4.328 4.480 -0.001 0.000 0.260 102 M C 2.240 178.510 176.300 -0.051 0.000 1.068 102 M CA 1.228 56.480 55.300 -0.081 0.000 1.109 102 M CB -0.244 32.198 32.600 -0.263 0.000 1.342 102 M HN -0.037 nan 8.290 nan 0.000 0.405 103 V N -0.188 119.731 119.914 0.009 0.000 2.343 103 V HA -0.271 3.848 4.120 -0.001 0.000 0.247 103 V C 2.099 178.244 176.094 0.085 0.000 1.051 103 V CA 1.852 64.164 62.300 0.021 0.000 1.036 103 V CB -0.804 31.035 31.823 0.026 0.000 0.654 103 V HN 0.384 nan 8.190 nan 0.000 0.451 104 F N 0.552 120.500 119.950 -0.003 0.000 2.171 104 F HA -0.229 4.297 4.527 -0.002 0.000 0.300 104 F C 2.545 178.373 175.800 0.047 0.000 1.090 104 F CA 2.350 60.369 58.000 0.030 0.000 1.293 104 F CB -0.099 38.937 39.000 0.060 0.000 1.013 104 F HN 0.131 nan 8.300 nan 0.000 0.486 105 Q N 0.037 119.998 119.800 0.270 0.000 2.123 105 Q HA -0.135 4.204 4.340 -0.001 0.000 0.196 105 Q C 1.981 178.027 176.000 0.077 0.000 0.958 105 Q CA 1.625 57.551 55.803 0.204 0.000 0.841 105 Q CB -0.050 28.863 28.738 0.292 0.000 0.915 105 Q HN 0.611 nan 8.270 nan 0.000 0.455 106 M N -1.791 117.821 119.600 0.019 0.000 2.346 106 M HA 0.361 4.841 4.480 -0.001 0.000 0.280 106 M C 0.304 176.591 176.300 -0.022 0.000 1.075 106 M CA 0.605 55.904 55.300 -0.003 0.000 0.989 106 M CB 1.115 33.695 32.600 -0.033 0.000 1.447 106 M HN 0.117 nan 8.290 nan 0.000 0.511 107 G N 2.014 110.789 108.800 -0.041 0.000 2.757 107 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.686 107 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.686 107 G C -0.049 174.832 174.900 -0.031 0.000 1.452 107 G CA 0.158 45.231 45.100 -0.045 0.000 0.922 107 G HN 0.624 nan 8.290 nan 0.000 0.588 108 E N -0.239 119.944 120.200 -0.028 0.000 2.086 108 E HA -0.201 4.148 4.350 -0.001 0.000 0.200 108 E C 2.692 179.289 176.600 -0.004 0.000 1.012 108 E CA 2.254 58.643 56.400 -0.019 0.000 0.812 108 E CB -0.159 29.528 29.700 -0.022 0.000 0.743 108 E HN 0.666 nan 8.360 nan 0.000 0.453 109 T N -0.531 114.022 114.554 -0.001 0.000 2.746 109 T HA -0.136 4.214 4.350 -0.001 0.000 0.267 109 T C 1.697 176.421 174.700 0.041 0.000 1.039 109 T CA 1.208 63.316 62.100 0.014 0.000 1.142 109 T CB -0.555 68.317 68.868 0.006 0.000 0.866 109 T HN 0.392 nan 8.240 nan 0.000 0.444 110 G N 0.774 109.601 108.800 0.044 0.000 2.408 110 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.217 110 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.217 110 G C 1.689 176.694 174.900 0.176 0.000 1.150 110 G CA 0.708 45.870 45.100 0.102 0.000 0.776 110 G HN 0.438 nan 8.290 nan 0.000 0.542 111 V N 1.507 121.444 119.914 0.039 0.000 2.453 111 V HA -0.055 4.065 4.120 -0.001 0.000 0.247 111 V C 3.280 179.436 176.094 0.103 0.000 1.048 111 V CA 1.698 63.969 62.300 -0.048 0.000 1.049 111 V CB -0.698 31.028 31.823 -0.162 0.000 0.672 111 V HN 0.443 nan 8.190 nan 0.000 0.457 112 A N 0.652 123.514 122.820 0.071 0.000 2.076 112 A HA -0.112 4.207 4.320 -0.001 0.000 0.220 112 A C 2.236 179.879 177.584 0.099 0.000 1.160 112 A CA 1.707 53.785 52.037 0.069 0.000 0.653 112 A CB -0.891 18.131 19.000 0.036 0.000 0.801 112 A HN 0.566 nan 8.150 nan 0.000 0.455 113 G N -2.018 106.869 108.800 0.144 0.000 2.744 113 G HA2 0.111 4.070 3.960 -0.001 0.000 0.211 113 G HA3 0.111 4.070 3.960 -0.001 0.000 0.211 113 G C 0.508 175.454 174.900 0.077 0.000 1.143 113 G CA -0.090 45.064 45.100 0.089 0.000 0.788 113 G HN 0.470 nan 8.290 nan 0.000 0.534 114 F N 1.981 121.907 119.950 -0.039 0.000 2.733 114 F HA 0.171 4.696 4.527 -0.003 0.000 0.344 114 F C 2.013 177.789 175.800 -0.041 0.000 1.179 114 F CA -0.552 57.423 58.000 -0.042 0.000 1.316 114 F CB -0.058 38.900 39.000 -0.071 0.000 1.577 114 F HN -0.053 nan 8.300 nan 0.000 0.591 115 T N -0.116 114.478 114.554 0.067 0.000 2.592 115 T HA -0.284 4.065 4.350 -0.001 0.000 0.267 115 T C 1.976 176.688 174.700 0.021 0.000 1.060 115 T CA 1.935 64.054 62.100 0.031 0.000 1.167 115 T CB -0.133 68.735 68.868 0.001 0.000 0.863 115 T HN 0.401 nan 8.240 nan 0.000 0.431 116 N N 0.913 119.617 118.700 0.007 0.000 2.120 116 N HA -0.030 4.709 4.740 -0.001 0.000 0.188 116 N C 2.206 177.718 175.510 0.004 0.000 1.024 116 N CA 1.079 54.127 53.050 -0.003 0.000 0.852 116 N CB -0.593 37.884 38.487 -0.016 0.000 1.003 116 N HN 0.285 nan 8.380 nan 0.000 0.424 117 S N 1.342 117.066 115.700 0.040 0.000 2.368 117 S HA 0.064 4.533 4.470 -0.001 0.000 0.224 117 S C 2.158 176.738 174.600 -0.034 0.000 1.029 117 S CA 0.489 58.702 58.200 0.022 0.000 0.988 117 S CB -0.223 63.035 63.200 0.097 0.000 0.838 117 S HN 0.232 nan 8.310 nan 0.000 0.462 118 L N 1.013 122.233 121.223 -0.004 0.000 2.042 118 L HA -0.145 4.194 4.340 -0.001 0.000 0.210 118 L C 2.798 179.652 176.870 -0.027 0.000 1.076 118 L CA 1.392 56.220 54.840 -0.021 0.000 0.749 118 L CB -0.499 41.569 42.059 0.015 0.000 0.893 118 L HN 0.265 nan 8.230 nan 0.000 0.432 119 R N 0.104 120.590 120.500 -0.023 0.000 2.073 119 R HA -0.174 4.165 4.340 -0.001 0.000 0.234 119 R C 2.349 178.609 176.300 -0.066 0.000 1.134 119 R CA 1.637 57.715 56.100 -0.036 0.000 0.952 119 R CB -0.145 30.138 30.300 -0.029 0.000 0.850 119 R HN 0.299 nan 8.270 nan 0.000 0.433 120 M N 0.241 119.796 119.600 -0.075 0.000 2.132 120 M HA -0.160 4.319 4.480 -0.001 0.000 0.263 120 M C 2.206 178.407 176.300 -0.166 0.000 1.065 120 M CA 1.474 56.705 55.300 -0.116 0.000 1.122 120 M CB -0.123 32.424 32.600 -0.089 0.000 1.365 120 M HN 0.163 nan 8.290 nan 0.000 0.411 121 L N -0.505 120.654 121.223 -0.107 0.000 2.083 121 L HA -0.229 4.110 4.340 -0.001 0.000 0.209 121 L C 2.625 179.456 176.870 -0.065 0.000 1.083 121 L CA 1.330 56.147 54.840 -0.039 0.000 0.752 121 L CB -0.656 41.398 42.059 -0.009 0.000 0.899 121 L HN 0.397 nan 8.230 nan 0.000 0.433 122 Q N -0.068 119.699 119.800 -0.055 0.000 2.170 122 Q HA -0.228 4.112 4.340 -0.001 0.000 0.203 122 Q C 1.835 177.771 176.000 -0.107 0.000 0.976 122 Q CA 1.329 57.108 55.803 -0.041 0.000 0.858 122 Q CB 0.117 28.844 28.738 -0.019 0.000 0.907 122 Q HN 0.589 nan 8.270 nan 0.000 0.433 123 Q N -1.265 118.433 119.800 -0.170 0.000 2.403 123 Q HA 0.109 4.448 4.340 -0.001 0.000 0.203 123 Q C 0.606 176.389 176.000 -0.362 0.000 0.932 123 Q CA 0.369 56.049 55.803 -0.205 0.000 0.945 123 Q CB 0.613 29.248 28.738 -0.172 0.000 1.045 123 Q HN 0.501 nan 8.270 nan 0.000 0.511 124 G N 2.147 110.577 108.800 -0.617 0.000 2.221 124 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.265 124 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.265 124 G C -0.171 173.839 174.900 -1.483 0.000 1.041 124 G CA -0.061 44.226 45.100 -1.354 0.000 0.807 124 G HN 0.289 nan 8.290 nan 0.000 0.502 125 R N -0.508 119.444 120.500 -0.913 0.000 3.171 125 R HA 0.340 4.679 4.340 -0.001 0.000 0.241 125 R C 1.397 177.490 176.300 -0.347 0.000 1.421 125 R CA -0.604 55.168 56.100 -0.546 0.000 1.444 125 R CB -0.099 30.030 30.300 -0.286 0.000 1.247 125 R HN 0.602 nan 8.270 nan 0.000 0.636 126 W N 0.964 122.262 121.300 -0.003 0.000 2.333 126 W HA -0.203 4.456 4.660 -0.000 0.000 0.316 126 W C 1.193 177.721 176.519 0.015 0.000 1.215 126 W CA 0.638 57.990 57.345 0.011 0.000 1.278 126 W CB -0.110 29.367 29.460 0.028 0.000 1.154 126 W HN 0.404 nan 8.180 nan 0.000 0.486 127 D N 0.142 120.672 120.400 0.216 0.000 2.117 127 D HA -0.157 4.482 4.640 -0.001 0.000 0.197 127 D C 1.787 178.131 176.300 0.073 0.000 0.987 127 D CA 1.651 55.728 54.000 0.128 0.000 0.829 127 D CB -0.337 40.517 40.800 0.088 0.000 0.961 127 D HN 0.158 nan 8.370 nan 0.000 0.460 128 E N 0.429 120.647 120.200 0.030 0.000 2.072 128 E HA -0.050 4.300 4.350 -0.001 0.000 0.191 128 E C 2.005 178.613 176.600 0.014 0.000 0.985 128 E CA 1.136 57.537 56.400 0.002 0.000 0.801 128 E CB -0.268 29.412 29.700 -0.034 0.000 0.750 128 E HN 0.252 nan 8.360 nan 0.000 0.452 129 A N 1.100 123.935 122.820 0.025 0.000 1.930 129 A HA -0.044 4.275 4.320 -0.001 0.000 0.217 129 A C 2.368 179.988 177.584 0.061 0.000 1.175 129 A CA 1.639 53.690 52.037 0.023 0.000 0.627 129 A CB -0.809 18.194 19.000 0.005 0.000 0.815 129 A HN 0.281 nan 8.150 nan 0.000 0.443 130 A N -0.531 122.353 122.820 0.107 0.000 1.908 130 A HA -0.050 4.269 4.320 -0.001 0.000 0.218 130 A C 2.224 179.846 177.584 0.063 0.000 1.181 130 A CA 1.879 53.992 52.037 0.126 0.000 0.627 130 A CB -0.949 18.138 19.000 0.145 0.000 0.818 130 A HN 0.392 nan 8.150 nan 0.000 0.445 131 V N 1.017 120.950 119.914 0.032 0.000 2.427 131 V HA -0.231 3.889 4.120 -0.001 0.000 0.248 131 V C 2.468 178.554 176.094 -0.013 0.000 1.051 131 V CA 2.090 64.383 62.300 -0.011 0.000 1.048 131 V CB -0.842 30.977 31.823 -0.007 0.000 0.666 131 V HN 0.750 nan 8.190 nan 0.000 0.456 132 N N 0.109 118.820 118.700 0.019 0.000 2.216 132 N HA -0.075 4.664 4.740 -0.001 0.000 0.183 132 N C 1.886 177.453 175.510 0.095 0.000 1.017 132 N CA 1.082 54.151 53.050 0.031 0.000 0.861 132 N CB 0.010 38.514 38.487 0.029 0.000 0.986 132 N HN 0.413 nan 8.380 nan 0.000 0.428 133 L N 0.952 122.269 121.223 0.157 0.000 2.131 133 L HA -0.101 4.238 4.340 -0.001 0.000 0.210 133 L C 2.485 179.555 176.870 0.332 0.000 1.092 133 L CA 1.075 56.122 54.840 0.345 0.000 0.759 133 L CB -0.343 41.947 42.059 0.385 0.000 0.903 133 L HN 0.171 nan 8.230 nan 0.000 0.435 134 A N -0.479 122.349 122.820 0.014 0.000 2.121 134 A HA -0.118 4.201 4.320 -0.001 0.000 0.218 134 A C 1.398 178.840 177.584 -0.236 0.000 1.154 134 A CA 0.831 52.608 52.037 -0.433 0.000 0.679 134 A CB -0.268 18.194 19.000 -0.897 0.000 0.795 134 A HN 0.270 nan 8.150 nan 0.000 0.458 135 K N 1.746 122.125 120.400 -0.036 0.000 2.502 135 K HA 0.215 4.535 4.320 -0.001 0.000 0.244 135 K C -0.576 176.069 176.600 0.074 0.000 1.249 135 K CA 0.209 56.501 56.287 0.009 0.000 1.193 135 K CB -0.170 32.324 32.500 -0.010 0.000 1.674 135 K HN 0.524 nan 8.250 nan 0.000 0.302 136 S N -1.272 114.538 115.700 0.182 0.000 2.579 136 S HA 0.293 4.762 4.470 -0.001 0.000 0.272 136 S C 0.600 175.369 174.600 0.281 0.000 1.141 136 S CA -1.165 57.172 58.200 0.228 0.000 0.843 136 S CB 2.103 65.591 63.200 0.480 0.000 1.122 136 S HN 0.447 nan 8.310 nan 0.000 0.468 137 R N -0.124 120.516 120.500 0.232 0.000 2.091 137 R HA -0.142 4.197 4.340 -0.001 0.000 0.238 137 R C 1.864 178.349 176.300 0.309 0.000 1.136 137 R CA 2.090 58.321 56.100 0.218 0.000 0.959 137 R CB -0.535 29.867 30.300 0.170 0.000 0.856 137 R HN 0.806 nan 8.270 nan 0.000 0.437 138 W N 0.778 122.216 121.300 0.230 0.000 2.302 138 W HA -0.340 4.320 4.660 0.000 0.000 0.320 138 W C 1.941 178.593 176.519 0.222 0.000 1.241 138 W CA 2.193 59.688 57.345 0.250 0.000 1.264 138 W CB -1.047 28.634 29.460 0.368 0.000 1.154 138 W HN 0.232 nan 8.180 nan 0.000 0.483 139 Y N 1.330 121.656 120.300 0.044 0.000 2.163 139 Y HA -0.204 4.345 4.550 -0.001 0.000 0.288 139 Y C 2.263 178.083 175.900 -0.133 0.000 1.136 139 Y CA 2.726 60.674 58.100 -0.253 0.000 1.147 139 Y CB -1.005 37.420 38.460 -0.058 0.000 0.987 139 Y HN 0.040 nan 8.280 nan 0.000 0.509 140 N N -0.643 118.141 118.700 0.139 0.000 2.244 140 N HA -0.182 4.557 4.740 -0.001 0.000 0.183 140 N C 1.656 177.135 175.510 -0.052 0.000 1.016 140 N CA 1.239 54.314 53.050 0.042 0.000 0.866 140 N CB -0.065 38.493 38.487 0.119 0.000 0.980 140 N HN 0.310 nan 8.380 nan 0.000 0.430 141 Q N -0.451 119.337 119.800 -0.020 0.000 2.096 141 Q HA 0.055 4.394 4.340 -0.001 0.000 0.197 141 Q C 0.517 176.460 176.000 -0.095 0.000 0.964 141 Q CA 1.098 56.884 55.803 -0.028 0.000 0.838 141 Q CB -0.055 28.708 28.738 0.042 0.000 0.906 141 Q HN 0.423 nan 8.270 nan 0.000 0.444 142 T N -1.998 112.449 114.554 -0.179 0.000 3.585 142 T HA 0.283 4.632 4.350 -0.001 0.000 0.252 142 T C -2.257 172.210 174.700 -0.388 0.000 1.382 142 T CA -1.477 60.496 62.100 -0.211 0.000 1.584 142 T CB 1.156 69.950 68.868 -0.123 0.000 0.892 142 T HN -0.058 nan 8.240 nan 0.000 0.671 143 P HA -0.156 nan 4.420 nan 0.000 0.216 143 P C 1.119 178.131 177.300 -0.480 0.000 1.150 143 P CA 1.245 63.929 63.100 -0.693 0.000 0.843 143 P CB 0.082 31.406 31.700 -0.626 0.000 0.787 144 N N -0.505 118.022 118.700 -0.289 0.000 2.106 144 N HA -0.140 4.599 4.740 -0.001 0.000 0.188 144 N C 2.138 177.538 175.510 -0.184 0.000 1.029 144 N CA 0.698 53.626 53.050 -0.203 0.000 0.848 144 N CB -0.350 38.053 38.487 -0.140 0.000 1.007 144 N HN 0.106 nan 8.380 nan 0.000 0.423 145 R N 1.266 121.668 120.500 -0.164 0.000 2.066 145 R HA -0.032 4.307 4.340 -0.001 0.000 0.232 145 R C 2.192 178.419 176.300 -0.121 0.000 1.131 145 R CA 1.365 57.414 56.100 -0.085 0.000 0.955 145 R CB -0.293 30.012 30.300 0.009 0.000 0.851 145 R HN 0.151 nan 8.270 nan 0.000 0.432 146 A N 1.497 124.087 122.820 -0.384 0.000 1.917 146 A HA -0.210 4.109 4.320 -0.001 0.000 0.219 146 A C 2.074 179.521 177.584 -0.228 0.000 1.182 146 A CA 1.867 53.484 52.037 -0.700 0.000 0.633 146 A CB -0.452 17.702 19.000 -1.408 0.000 0.819 146 A HN 0.414 nan 8.150 nan 0.000 0.448 147 K N -0.819 119.485 120.400 -0.161 0.000 2.097 147 K HA -0.125 4.194 4.320 -0.001 0.000 0.206 147 K C 2.345 178.945 176.600 0.001 0.000 1.049 147 K CA 1.392 57.682 56.287 0.005 0.000 0.933 147 K CB -0.183 32.298 32.500 -0.033 0.000 0.717 147 K HN 0.416 nan 8.250 nan 0.000 0.442 148 R N 0.328 120.783 120.500 -0.075 0.000 2.081 148 R HA -0.106 4.233 4.340 -0.001 0.000 0.235 148 R C 2.288 178.618 176.300 0.050 0.000 1.131 148 R CA 1.327 57.344 56.100 -0.139 0.000 0.960 148 R CB -0.433 29.626 30.300 -0.402 0.000 0.856 148 R HN 0.031 nan 8.270 nan 0.000 0.436 149 V N 1.294 121.309 119.914 0.167 0.000 2.358 149 V HA -0.212 3.907 4.120 -0.001 0.000 0.246 149 V C 2.266 178.495 176.094 0.226 0.000 1.047 149 V CA 1.567 64.005 62.300 0.230 0.000 1.035 149 V CB -0.355 31.719 31.823 0.419 0.000 0.658 149 V HN 0.251 nan 8.190 nan 0.000 0.452 150 I N 0.057 120.831 120.570 0.340 0.000 2.179 150 I HA -0.248 3.922 4.170 -0.001 0.000 0.242 150 I C 2.552 178.821 176.117 0.253 0.000 1.088 150 I CA 1.907 63.445 61.300 0.398 0.000 1.357 150 I CB -0.566 37.630 38.000 0.327 0.000 1.051 150 I HN 0.296 nan 8.210 nan 0.000 0.409 151 T N -0.102 114.534 114.554 0.137 0.000 2.759 151 T HA -0.170 4.179 4.350 -0.001 0.000 0.269 151 T C 1.854 176.562 174.700 0.014 0.000 1.042 151 T CA 1.948 64.089 62.100 0.068 0.000 1.140 151 T CB -0.357 68.528 68.868 0.028 0.000 0.864 151 T HN 0.396 nan 8.240 nan 0.000 0.455 152 T N 1.434 115.977 114.554 -0.018 0.000 2.746 152 T HA -0.003 4.346 4.350 -0.001 0.000 0.267 152 T C 1.590 176.144 174.700 -0.243 0.000 1.039 152 T CA 1.048 63.038 62.100 -0.183 0.000 1.142 152 T CB -0.526 68.210 68.868 -0.222 0.000 0.866 152 T HN 0.409 nan 8.240 nan 0.000 0.444 153 F N 0.858 120.753 119.950 -0.092 0.000 2.186 153 F HA 0.042 4.569 4.527 -0.001 0.000 0.299 153 F C 2.786 178.485 175.800 -0.169 0.000 1.090 153 F CA 0.648 58.572 58.000 -0.127 0.000 1.307 153 F CB -0.075 38.952 39.000 0.043 0.000 1.019 153 F HN -0.044 nan 8.300 nan 0.000 0.489 154 R N 0.141 120.724 120.500 0.139 0.000 2.066 154 R HA -0.148 4.192 4.340 -0.001 0.000 0.232 154 R C 2.288 178.549 176.300 -0.064 0.000 1.131 154 R CA 2.062 58.224 56.100 0.103 0.000 0.955 154 R CB -0.427 29.943 30.300 0.116 0.000 0.851 154 R HN 0.336 nan 8.270 nan 0.000 0.432 155 T N -4.376 110.105 114.554 -0.121 0.000 3.040 155 T HA 0.178 4.527 4.350 -0.001 0.000 0.252 155 T C 1.293 175.822 174.700 -0.285 0.000 1.064 155 T CA 0.657 62.660 62.100 -0.161 0.000 1.110 155 T CB 0.656 69.469 68.868 -0.091 0.000 0.921 155 T HN 0.416 nan 8.240 nan 0.000 0.480 156 G N 1.589 110.163 108.800 -0.377 0.000 2.143 156 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.248 156 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.248 156 G C 0.267 174.929 174.900 -0.397 0.000 0.991 156 G CA 0.879 45.712 45.100 -0.445 0.000 0.689 156 G HN 1.271 nan 8.290 nan 0.000 0.522 157 T N -4.610 109.735 114.554 -0.349 0.000 2.858 157 T HA 0.595 4.944 4.350 -0.001 0.000 0.285 157 T C 0.292 174.788 174.700 -0.341 0.000 1.052 157 T CA -0.442 61.475 62.100 -0.304 0.000 1.009 157 T CB 1.305 70.110 68.868 -0.105 0.000 1.241 157 T HN 0.316 nan 8.240 nan 0.000 0.542 158 W N 0.400 121.703 121.300 0.004 0.000 3.325 158 W HA 0.270 4.930 4.660 -0.001 0.000 0.370 158 W C 0.905 177.483 176.519 0.098 0.000 1.169 158 W CA -0.579 56.805 57.345 0.065 0.000 1.874 158 W CB 0.006 29.486 29.460 0.034 0.000 1.076 158 W HN 0.721 nan 8.180 nan 0.000 0.684 159 D N 1.055 121.578 120.400 0.205 0.000 2.149 159 D HA -0.265 4.375 4.640 -0.001 0.000 0.194 159 D C 2.231 178.602 176.300 0.118 0.000 1.001 159 D CA 2.022 56.103 54.000 0.136 0.000 0.849 159 D CB -0.664 40.171 40.800 0.060 0.000 0.939 159 D HN 0.214 nan 8.370 nan 0.000 0.449 160 A N -0.415 122.465 122.820 0.099 0.000 2.024 160 A HA -0.183 4.136 4.320 -0.001 0.000 0.220 160 A C 1.528 178.986 177.584 -0.210 0.000 1.164 160 A CA 1.109 53.099 52.037 -0.079 0.000 0.643 160 A CB -0.670 18.223 19.000 -0.178 0.000 0.806 160 A HN 0.332 nan 8.150 nan 0.000 0.451 161 Y N -1.247 119.125 120.300 0.120 0.000 2.467 161 Y HA 0.206 4.755 4.550 -0.001 0.000 0.250 161 Y C 1.898 177.829 175.900 0.053 0.000 1.155 161 Y CA 0.268 58.423 58.100 0.092 0.000 1.249 161 Y CB 0.362 38.902 38.460 0.133 0.000 1.146 161 Y HN 0.173 nan 8.280 nan 0.000 0.524 162 K N -0.049 120.459 120.400 0.180 0.000 2.418 162 K HA -0.040 4.279 4.320 -0.001 0.000 0.195 162 K C 1.145 177.780 176.600 0.057 0.000 1.035 162 K CA 0.431 56.784 56.287 0.111 0.000 1.003 162 K CB 0.106 32.676 32.500 0.117 0.000 0.793 162 K HN 0.230 nan 8.250 nan 0.000 0.494 163 N N 0.619 119.343 118.700 0.041 0.000 2.051 163 N HA -0.092 4.648 4.740 -0.001 0.000 0.192 163 N C 0.516 176.032 175.510 0.011 0.000 1.049 163 N CA 0.822 53.880 53.050 0.012 0.000 0.845 163 N CB -0.303 38.175 38.487 -0.015 0.000 1.031 163 N HN -0.068 nan 8.380 nan 0.000 0.425 164 L N 0.000 121.232 121.223 0.015 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.852 54.840 0.019 0.000 0.813 164 L CB 0.000 42.077 42.059 0.030 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502