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 1l58_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTANRAKRVI 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 0.000 175.823 176.300 -0.795 0.000 1.140 1 M CA 0.000 54.790 55.300 -0.850 0.000 0.988 1 M CB 0.000 31.615 32.600 -1.641 0.000 1.302 2 N N 2.174 120.524 118.700 -0.584 0.000 2.902 2 N HA 0.508 5.247 4.740 -0.001 0.000 0.268 2 N C -0.044 175.334 175.510 -0.220 0.000 1.450 2 N CA -0.855 52.044 53.050 -0.251 0.000 0.819 2 N CB 0.446 38.906 38.487 -0.045 0.000 1.540 2 N HN 0.606 nan 8.380 nan 0.000 0.545 3 I N -0.371 120.143 120.570 -0.093 0.000 2.194 3 I HA -0.071 4.098 4.170 -0.001 0.000 0.246 3 I C 1.175 177.103 176.117 -0.315 0.000 1.093 3 I CA 1.489 62.660 61.300 -0.216 0.000 1.355 3 I CB -0.482 37.339 38.000 -0.298 0.000 1.046 3 I HN 0.616 nan 8.210 nan 0.000 0.413 4 F N 0.817 120.677 119.950 -0.149 0.000 2.113 4 F HA -0.159 4.367 4.527 -0.001 0.000 0.297 4 F C 2.485 178.323 175.800 0.065 0.000 1.103 4 F CA 1.740 59.690 58.000 -0.083 0.000 1.248 4 F CB -0.629 38.291 39.000 -0.134 0.000 0.999 4 F HN 0.099 nan 8.300 nan 0.000 0.475 5 E N -0.161 120.104 120.200 0.107 0.000 2.110 5 E HA -0.251 4.098 4.350 -0.001 0.000 0.193 5 E C 2.187 178.728 176.600 -0.098 0.000 0.988 5 E CA 1.208 57.603 56.400 -0.009 0.000 0.804 5 E CB -0.256 29.365 29.700 -0.132 0.000 0.745 5 E HN 0.425 nan 8.360 nan 0.000 0.458 6 M N 0.586 120.046 119.600 -0.234 0.000 2.067 6 M HA -0.173 4.307 4.480 -0.001 0.000 0.260 6 M C 2.091 178.303 176.300 -0.147 0.000 1.069 6 M CA 1.509 56.587 55.300 -0.370 0.000 1.117 6 M CB 0.035 32.383 32.600 -0.421 0.000 1.334 6 M HN 0.131 nan 8.290 nan 0.000 0.407 7 L N -0.404 120.763 121.223 -0.094 0.000 2.201 7 L HA -0.170 4.169 4.340 -0.001 0.000 0.212 7 L C 2.543 179.392 176.870 -0.035 0.000 1.105 7 L CA 0.889 55.681 54.840 -0.080 0.000 0.775 7 L CB -0.517 41.423 42.059 -0.199 0.000 0.913 7 L HN 0.327 nan 8.230 nan 0.000 0.440 8 R N 0.753 121.274 120.500 0.035 0.000 2.115 8 R HA -0.123 4.217 4.340 -0.001 0.000 0.230 8 R C 1.982 178.272 176.300 -0.017 0.000 1.111 8 R CA 1.445 57.511 56.100 -0.056 0.000 0.976 8 R CB -0.361 29.948 30.300 0.014 0.000 0.870 8 R HN 0.270 nan 8.270 nan 0.000 0.445 9 I N 0.408 121.002 120.570 0.040 0.000 2.286 9 I HA -0.204 3.965 4.170 -0.001 0.000 0.245 9 I C 1.387 177.564 176.117 0.099 0.000 1.104 9 I CA 1.392 62.746 61.300 0.090 0.000 1.397 9 I CB -0.223 37.891 38.000 0.190 0.000 1.072 9 I HN 0.167 nan 8.210 nan 0.000 0.417 10 D N 0.390 120.870 120.400 0.134 0.000 2.183 10 D HA -0.123 4.516 4.640 -0.001 0.000 0.203 10 D C 2.058 178.413 176.300 0.092 0.000 0.969 10 D CA 1.044 55.123 54.000 0.132 0.000 0.842 10 D CB -0.028 40.882 40.800 0.182 0.000 0.957 10 D HN 0.349 nan 8.370 nan 0.000 0.484 11 E N -0.052 120.180 120.200 0.054 0.000 2.307 11 E HA 0.229 4.578 4.350 -0.001 0.000 0.195 11 E C 1.352 177.968 176.600 0.026 0.000 0.975 11 E CA 0.507 56.953 56.400 0.076 0.000 0.878 11 E CB 0.789 30.542 29.700 0.088 0.000 0.845 11 E HN 0.183 nan 8.360 nan 0.000 0.488 12 G N 1.570 110.352 108.800 -0.031 0.000 2.782 12 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.228 12 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.228 12 G C -1.036 173.808 174.900 -0.093 0.000 1.372 12 G CA -0.171 44.890 45.100 -0.066 0.000 0.862 12 G HN 0.160 nan 8.290 nan 0.000 0.547 13 L N 0.205 121.368 121.223 -0.100 0.000 2.404 13 L HA 0.852 5.191 4.340 -0.001 0.000 0.272 13 L C 0.034 176.850 176.870 -0.090 0.000 0.980 13 L CA -0.689 54.102 54.840 -0.083 0.000 0.836 13 L CB 1.511 43.528 42.059 -0.069 0.000 1.238 13 L HN 0.766 nan 8.230 nan 0.000 0.408 14 R N 5.565 126.030 120.500 -0.060 0.000 2.561 14 R HA 0.493 4.832 4.340 -0.001 0.000 0.297 14 R C -0.043 176.291 176.300 0.058 0.000 0.969 14 R CA -0.737 55.322 56.100 -0.067 0.000 0.879 14 R CB 1.959 32.088 30.300 -0.285 0.000 1.178 14 R HN 0.704 nan 8.270 nan 0.000 0.445 15 L N 1.273 122.521 121.223 0.043 0.000 2.607 15 L HA 0.201 4.540 4.340 -0.001 0.000 0.228 15 L C 0.412 177.330 176.870 0.079 0.000 1.123 15 L CA 0.359 55.234 54.840 0.058 0.000 0.890 15 L CB -0.067 42.010 42.059 0.029 0.000 1.103 15 L HN 0.396 nan 8.230 nan 0.000 0.468 16 K N 0.594 121.059 120.400 0.109 0.000 2.318 16 K HA 0.449 4.769 4.320 -0.001 0.000 0.249 16 K C -0.338 176.384 176.600 0.203 0.000 0.942 16 K CA -0.611 55.747 56.287 0.118 0.000 0.808 16 K CB 1.669 34.220 32.500 0.086 0.000 1.189 16 K HN -0.135 nan 8.250 nan 0.000 0.428 17 I N 4.944 125.607 120.570 0.154 0.000 2.826 17 I HA -0.036 4.133 4.170 -0.001 0.000 0.295 17 I C -0.221 176.060 176.117 0.273 0.000 1.213 17 I CA 0.655 62.053 61.300 0.164 0.000 1.436 17 I CB -0.154 37.878 38.000 0.054 0.000 1.348 17 I HN 0.633 nan 8.210 nan 0.000 0.570 18 Y N 4.581 124.982 120.300 0.169 0.000 2.677 18 Y HA 0.644 5.193 4.550 -0.002 0.000 0.334 18 Y C -1.153 174.852 175.900 0.175 0.000 1.154 18 Y CA -1.532 56.661 58.100 0.155 0.000 1.070 18 Y CB 1.028 39.542 38.460 0.091 0.000 1.294 18 Y HN 0.244 nan 8.280 nan 0.000 0.475 19 K N 2.413 122.904 120.400 0.150 0.000 2.185 19 K HA 0.190 4.509 4.320 -0.001 0.000 0.269 19 K C -0.894 175.723 176.600 0.030 0.000 0.987 19 K CA -0.834 55.421 56.287 -0.053 0.000 0.865 19 K CB 1.129 33.578 32.500 -0.084 0.000 1.090 19 K HN 0.847 nan 8.250 nan 0.000 0.450 20 D N 0.915 121.255 120.400 -0.099 0.000 2.414 20 D HA -0.069 4.571 4.640 -0.001 0.000 0.259 20 D C 1.174 177.478 176.300 0.008 0.000 1.269 20 D CA -0.130 53.890 54.000 0.032 0.000 1.028 20 D CB 0.192 41.002 40.800 0.018 0.000 1.093 20 D HN 0.574 nan 8.370 nan 0.000 0.545 21 T N -2.460 112.115 114.554 0.035 0.000 2.803 21 T HA -0.179 4.170 4.350 -0.001 0.000 0.269 21 T C 1.121 175.765 174.700 -0.094 0.000 1.052 21 T CA 1.082 63.177 62.100 -0.007 0.000 1.136 21 T CB -0.312 68.567 68.868 0.018 0.000 0.864 21 T HN 0.443 nan 8.240 nan 0.000 0.467 22 E N 1.053 121.145 120.200 -0.180 0.000 2.489 22 E HA 0.239 4.588 4.350 -0.001 0.000 0.193 22 E C 1.640 177.874 176.600 -0.610 0.000 1.057 22 E CA 0.547 56.720 56.400 -0.378 0.000 0.866 22 E CB -0.066 29.335 29.700 -0.498 0.000 0.916 22 E HN 0.792 nan 8.360 nan 0.000 0.500 23 G N 1.017 109.562 108.800 -0.425 0.000 2.157 23 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.248 23 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.248 23 G C 0.020 174.649 174.900 -0.452 0.000 0.979 23 G CA 0.084 44.941 45.100 -0.406 0.000 0.650 23 G HN 0.321 nan 8.290 nan 0.000 0.529 24 Y N -0.638 119.540 120.300 -0.203 0.000 2.307 24 Y HA 0.551 5.100 4.550 -0.002 0.000 0.324 24 Y C 0.988 176.719 175.900 -0.282 0.000 1.238 24 Y CA -1.260 56.693 58.100 -0.246 0.000 1.280 24 Y CB 0.700 39.081 38.460 -0.132 0.000 1.248 24 Y HN 0.144 nan 8.280 nan 0.000 0.508 25 Y N 1.629 121.978 120.300 0.083 0.000 2.496 25 Y HA 0.152 4.702 4.550 -0.002 0.000 0.334 25 Y C 0.326 176.143 175.900 -0.138 0.000 1.080 25 Y CA 0.172 58.241 58.100 -0.051 0.000 1.355 25 Y CB 0.418 38.869 38.460 -0.015 0.000 1.193 25 Y HN 0.529 nan 8.280 nan 0.000 0.523 26 T N 4.870 119.329 114.554 -0.160 0.000 2.883 26 T HA 0.671 5.020 4.350 -0.001 0.000 0.296 26 T C -1.249 173.277 174.700 -0.289 0.000 1.117 26 T CA -0.724 61.181 62.100 -0.325 0.000 1.006 26 T CB 2.173 70.661 68.868 -0.634 0.000 1.191 26 T HN 0.507 nan 8.240 nan 0.000 0.508 27 I N -0.325 120.257 120.570 0.020 0.000 3.093 27 I HA 0.580 4.749 4.170 -0.001 0.000 0.308 27 I C 0.631 176.934 176.117 0.311 0.000 1.303 27 I CA 0.289 61.731 61.300 0.237 0.000 0.975 27 I CB 1.668 39.771 38.000 0.171 0.000 1.286 27 I HN 0.911 nan 8.210 nan 0.000 0.459 28 G N 4.544 113.507 108.800 0.271 0.000 2.583 28 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.292 28 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.292 28 G C -0.054 174.934 174.900 0.148 0.000 1.203 28 G CA 0.405 45.606 45.100 0.168 0.000 0.987 28 G HN 0.728 nan 8.290 nan 0.000 0.554 29 I N 2.719 123.327 120.570 0.064 0.000 2.243 29 I HA 0.471 4.640 4.170 -0.001 0.000 0.289 29 I C 1.447 177.675 176.117 0.186 0.000 1.140 29 I CA 0.954 62.208 61.300 -0.077 0.000 1.289 29 I CB 0.204 37.806 38.000 -0.663 0.000 1.498 29 I HN 1.748 nan 8.210 nan 0.000 0.561 30 G N 2.875 111.855 108.800 0.300 0.000 2.198 30 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.260 30 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.260 30 G C 0.213 175.261 174.900 0.246 0.000 1.025 30 G CA 0.072 45.387 45.100 0.358 0.000 0.769 30 G HN 0.744 nan 8.290 nan 0.000 0.507 31 H N -0.255 118.902 119.070 0.144 0.000 3.004 31 H HA 0.520 5.075 4.556 -0.002 0.000 0.267 31 H C 0.733 176.061 175.328 -0.000 0.000 1.165 31 H CA -0.828 55.253 56.048 0.056 0.000 1.450 31 H CB 0.337 30.151 29.762 0.087 0.000 1.488 31 H HN 0.362 nan 8.280 nan 0.000 0.478 32 L N 5.448 126.440 121.223 -0.385 0.000 2.499 32 L HA 0.035 4.374 4.340 -0.001 0.000 0.273 32 L C -0.189 176.479 176.870 -0.337 0.000 1.195 32 L CA 0.564 55.231 54.840 -0.287 0.000 0.882 32 L CB 0.254 42.162 42.059 -0.252 0.000 1.133 32 L HN 0.873 nan 8.230 nan 0.000 0.483 33 L N 2.863 124.012 121.223 -0.123 0.000 2.269 33 L HA 0.279 4.618 4.340 -0.001 0.000 0.200 33 L C 0.791 177.631 176.870 -0.050 0.000 1.069 33 L CA 0.686 55.503 54.840 -0.039 0.000 0.804 33 L CB -0.019 42.072 42.059 0.054 0.000 0.987 33 L HN 0.786 nan 8.230 nan 0.000 0.468 34 T N -1.790 112.745 114.554 -0.032 0.000 2.885 34 T HA 0.225 4.574 4.350 -0.001 0.000 0.322 34 T C -0.293 174.329 174.700 -0.131 0.000 1.387 34 T CA -0.629 61.436 62.100 -0.059 0.000 1.041 34 T CB 1.664 70.542 68.868 0.016 0.000 1.287 34 T HN -0.011 nan 8.240 nan 0.000 0.491 35 K N 1.108 121.347 120.400 -0.268 0.000 2.400 35 K HA 0.168 4.487 4.320 -0.001 0.000 0.194 35 K C 0.985 177.543 176.600 -0.070 0.000 1.033 35 K CA -0.008 55.983 56.287 -0.492 0.000 1.021 35 K CB 0.243 32.327 32.500 -0.693 0.000 0.808 35 K HN 0.501 nan 8.250 nan 0.000 0.505 36 S N 2.025 117.730 115.700 0.009 0.000 2.560 36 S HA 0.059 4.528 4.470 -0.001 0.000 0.284 36 S C -1.704 173.014 174.600 0.197 0.000 1.327 36 S CA -1.298 56.955 58.200 0.088 0.000 1.055 36 S CB 0.702 63.942 63.200 0.066 0.000 0.868 36 S HN -0.047 nan 8.310 nan 0.000 0.506 37 P HA 0.048 nan 4.420 nan 0.000 0.230 37 P C 0.220 177.711 177.300 0.317 0.000 1.158 37 P CA 0.367 63.581 63.100 0.190 0.000 0.769 37 P CB -0.053 31.712 31.700 0.109 0.000 0.807 38 S N 0.120 115.957 115.700 0.228 0.000 2.489 38 S HA 0.185 4.654 4.470 -0.001 0.000 0.277 38 S C 1.036 175.638 174.600 0.003 0.000 1.230 38 S CA -0.724 57.559 58.200 0.139 0.000 1.053 38 S CB 0.145 63.380 63.200 0.057 0.000 0.955 38 S HN -0.124 nan 8.310 nan 0.000 0.488 39 L N 5.941 127.079 121.223 -0.142 0.000 2.191 39 L HA 0.022 4.361 4.340 -0.001 0.000 0.212 39 L C 1.814 178.505 176.870 -0.298 0.000 1.103 39 L CA 1.753 56.283 54.840 -0.517 0.000 0.769 39 L CB -0.663 41.200 42.059 -0.326 0.000 0.908 39 L HN 0.666 nan 8.230 nan 0.000 0.438 40 N N 0.112 118.727 118.700 -0.142 0.000 2.171 40 N HA -0.072 4.667 4.740 -0.001 0.000 0.184 40 N C 1.868 177.330 175.510 -0.080 0.000 1.021 40 N CA 1.430 54.426 53.050 -0.090 0.000 0.854 40 N CB -0.332 38.128 38.487 -0.045 0.000 0.994 40 N HN 0.488 nan 8.380 nan 0.000 0.426 41 A N 1.220 124.004 122.820 -0.061 0.000 1.940 41 A HA -0.075 4.244 4.320 -0.001 0.000 0.219 41 A C 2.370 179.922 177.584 -0.054 0.000 1.176 41 A CA 2.066 54.082 52.037 -0.035 0.000 0.631 41 A CB -0.774 18.227 19.000 0.002 0.000 0.814 41 A HN 0.335 nan 8.150 nan 0.000 0.446 42 A N -0.356 122.390 122.820 -0.123 0.000 1.877 42 A HA -0.154 4.166 4.320 -0.001 0.000 0.216 42 A C 2.106 179.627 177.584 -0.106 0.000 1.186 42 A CA 1.891 53.841 52.037 -0.144 0.000 0.620 42 A CB -0.422 18.335 19.000 -0.405 0.000 0.822 42 A HN 0.522 nan 8.150 nan 0.000 0.443 43 K N -0.381 119.942 120.400 -0.129 0.000 2.211 43 K HA -0.072 4.247 4.320 -0.001 0.000 0.203 43 K C 2.385 178.960 176.600 -0.041 0.000 1.050 43 K CA 1.187 57.427 56.287 -0.078 0.000 0.945 43 K CB -0.129 32.323 32.500 -0.080 0.000 0.732 43 K HN 0.463 nan 8.250 nan 0.000 0.451 44 S N 0.778 116.454 115.700 -0.039 0.000 2.357 44 S HA -0.125 4.344 4.470 -0.001 0.000 0.221 44 S C 1.774 176.368 174.600 -0.009 0.000 1.031 44 S CA 1.025 59.212 58.200 -0.021 0.000 0.982 44 S CB -0.049 63.139 63.200 -0.021 0.000 0.853 44 S HN 0.181 nan 8.310 nan 0.000 0.458 45 E N 0.996 121.193 120.200 -0.006 0.000 2.077 45 E HA -0.116 4.233 4.350 -0.001 0.000 0.193 45 E C 2.087 178.704 176.600 0.029 0.000 0.989 45 E CA 0.899 57.308 56.400 0.015 0.000 0.800 45 E CB -0.665 29.047 29.700 0.020 0.000 0.746 45 E HN 0.473 nan 8.360 nan 0.000 0.452 46 L N 2.008 123.243 121.223 0.021 0.000 1.989 46 L HA -0.199 4.140 4.340 -0.001 0.000 0.211 46 L C 1.577 178.453 176.870 0.010 0.000 1.071 46 L CA 2.016 56.871 54.840 0.025 0.000 0.749 46 L CB -0.617 41.452 42.059 0.016 0.000 0.890 46 L HN -0.073 nan 8.230 nan 0.000 0.431 47 D N -0.402 119.999 120.400 0.002 0.000 2.149 47 D HA -0.236 4.403 4.640 -0.001 0.000 0.198 47 D C 2.142 178.443 176.300 0.001 0.000 0.990 47 D CA 1.524 55.524 54.000 -0.001 0.000 0.839 47 D CB -0.111 40.687 40.800 -0.005 0.000 0.948 47 D HN 0.454 nan 8.370 nan 0.000 0.460 48 K N 0.674 121.077 120.400 0.005 0.000 2.026 48 K HA -0.074 4.245 4.320 -0.001 0.000 0.208 48 K C 1.991 178.596 176.600 0.008 0.000 1.048 48 K CA 1.363 57.654 56.287 0.007 0.000 0.929 48 K CB -0.062 32.444 32.500 0.010 0.000 0.713 48 K HN 0.022 nan 8.250 nan 0.000 0.439 49 A N 0.975 123.803 122.820 0.014 0.000 1.969 49 A HA -0.076 4.243 4.320 -0.001 0.000 0.218 49 A C 1.937 179.507 177.584 -0.023 0.000 1.169 49 A CA 1.169 53.206 52.037 0.001 0.000 0.635 49 A CB -0.294 18.709 19.000 0.004 0.000 0.810 49 A HN 0.335 nan 8.150 nan 0.000 0.445 50 I N -1.824 118.735 120.570 -0.017 0.000 3.035 50 I HA 0.135 4.304 4.170 -0.001 0.000 0.271 50 I C 1.829 177.941 176.117 -0.009 0.000 1.190 50 I CA 1.333 62.622 61.300 -0.017 0.000 1.472 50 I CB -1.303 36.689 38.000 -0.013 0.000 1.116 50 I HN 0.510 nan 8.210 nan 0.000 0.443 51 G N 2.596 111.393 108.800 -0.005 0.000 2.132 51 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.234 51 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.234 51 G C 0.420 175.319 174.900 -0.002 0.000 0.989 51 G CA 0.434 45.532 45.100 -0.003 0.000 0.676 51 G HN 0.580 nan 8.290 nan 0.000 0.522 52 R N -1.505 118.993 120.500 -0.003 0.000 2.781 52 R HA 0.596 4.935 4.340 -0.001 0.000 0.269 52 R C -1.168 175.131 176.300 -0.002 0.000 1.025 52 R CA -0.949 55.150 56.100 -0.002 0.000 0.914 52 R CB 0.418 30.717 30.300 -0.001 0.000 1.236 52 R HN -0.012 nan 8.270 nan 0.000 0.465 53 N N 0.355 119.053 118.700 -0.002 0.000 2.402 53 N HA 0.192 4.931 4.740 -0.001 0.000 0.252 53 N C -0.323 175.186 175.510 -0.002 0.000 1.118 53 N CA -0.275 52.773 53.050 -0.003 0.000 0.945 53 N CB 0.721 39.206 38.487 -0.003 0.000 1.147 53 N HN 0.529 nan 8.380 nan 0.000 0.495 54 C N 1.409 120.707 119.300 -0.002 0.000 2.735 54 C HA 0.253 4.712 4.460 -0.001 0.000 0.271 54 C C 0.988 175.978 174.990 0.000 0.000 1.281 54 C CA -0.454 58.565 59.018 0.001 0.000 1.719 54 C CB -1.549 26.193 27.740 0.003 0.000 2.024 54 C HN 0.923 nan 8.230 nan 0.000 0.566 55 N N 0.574 119.271 118.700 -0.005 0.000 2.705 55 N HA -0.138 4.601 4.740 -0.001 0.000 0.255 55 N C 0.800 176.307 175.510 -0.005 0.000 1.008 55 N CA 1.297 54.343 53.050 -0.007 0.000 0.742 55 N CB -1.280 37.205 38.487 -0.004 0.000 0.906 55 N HN 0.896 nan 8.380 nan 0.000 0.541 56 G N -2.280 106.515 108.800 -0.008 0.000 2.175 56 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.265 56 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.265 56 G C -0.016 174.898 174.900 0.024 0.000 0.979 56 G CA 0.624 45.724 45.100 0.000 0.000 0.663 56 G HN 0.995 nan 8.290 nan 0.000 0.533 57 V N 1.347 121.274 119.914 0.022 0.000 2.760 57 V HA 0.784 4.903 4.120 -0.001 0.000 0.309 57 V C 0.343 176.452 176.094 0.025 0.000 1.077 57 V CA -0.417 61.901 62.300 0.030 0.000 0.910 57 V CB 2.039 33.875 31.823 0.023 0.000 1.008 57 V HN 0.750 nan 8.190 nan 0.000 0.424 58 I N 0.634 121.223 120.570 0.032 0.000 3.145 58 I HA 0.890 5.059 4.170 -0.001 0.000 0.313 58 I C 0.168 176.299 176.117 0.023 0.000 1.122 58 I CA -0.635 60.680 61.300 0.025 0.000 0.987 58 I CB 2.567 40.583 38.000 0.027 0.000 1.236 58 I HN 0.669 nan 8.210 nan 0.000 0.453 59 T N -0.894 113.671 114.554 0.018 0.000 2.881 59 T HA 0.310 4.659 4.350 -0.001 0.000 0.278 59 T C 0.782 175.493 174.700 0.019 0.000 0.982 59 T CA -0.457 61.653 62.100 0.015 0.000 0.989 59 T CB 1.787 70.661 68.868 0.010 0.000 1.058 59 T HN 0.896 nan 8.240 nan 0.000 0.529 60 K N 0.362 120.772 120.400 0.015 0.000 2.032 60 K HA -0.200 4.119 4.320 -0.001 0.000 0.209 60 K C 1.630 178.245 176.600 0.025 0.000 1.048 60 K CA 2.165 58.463 56.287 0.018 0.000 0.927 60 K CB -0.471 32.036 32.500 0.010 0.000 0.712 60 K HN 0.704 nan 8.250 nan 0.000 0.441 61 D N 0.267 120.679 120.400 0.019 0.000 2.123 61 D HA -0.157 4.482 4.640 -0.001 0.000 0.196 61 D C 1.655 177.971 176.300 0.027 0.000 0.992 61 D CA 1.457 55.469 54.000 0.019 0.000 0.833 61 D CB 0.088 40.894 40.800 0.010 0.000 0.954 61 D HN 0.341 nan 8.370 nan 0.000 0.455 62 E N -0.089 120.124 120.200 0.022 0.000 2.106 62 E HA -0.119 4.230 4.350 -0.001 0.000 0.192 62 E C 2.097 178.715 176.600 0.030 0.000 0.984 62 E CA 0.879 57.290 56.400 0.018 0.000 0.806 62 E CB -0.068 29.638 29.700 0.010 0.000 0.750 62 E HN 0.254 nan 8.360 nan 0.000 0.458 63 A N 1.228 124.075 122.820 0.045 0.000 1.902 63 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 63 A C 1.892 179.552 177.584 0.127 0.000 1.181 63 A CA 1.487 53.564 52.037 0.067 0.000 0.623 63 A CB -0.338 18.694 19.000 0.052 0.000 0.818 63 A HN 0.146 nan 8.150 nan 0.000 0.443 64 E N -0.729 119.546 120.200 0.125 0.000 2.152 64 E HA -0.140 4.209 4.350 -0.001 0.000 0.192 64 E C 2.031 178.741 176.600 0.183 0.000 0.983 64 E CA 1.156 57.675 56.400 0.198 0.000 0.818 64 E CB -0.040 29.735 29.700 0.125 0.000 0.758 64 E HN 0.667 nan 8.360 nan 0.000 0.467 65 K N 0.986 121.448 120.400 0.103 0.000 2.025 65 K HA -0.115 4.204 4.320 -0.001 0.000 0.207 65 K C 2.012 178.670 176.600 0.097 0.000 1.049 65 K CA 0.870 57.202 56.287 0.074 0.000 0.933 65 K CB -0.025 32.494 32.500 0.032 0.000 0.714 65 K HN 0.052 nan 8.250 nan 0.000 0.438 66 L N 0.266 121.534 121.223 0.074 0.000 2.079 66 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 66 L C 2.380 179.400 176.870 0.250 0.000 1.081 66 L CA 1.438 56.296 54.840 0.031 0.000 0.752 66 L CB -0.453 41.522 42.059 -0.141 0.000 0.896 66 L HN 0.284 nan 8.230 nan 0.000 0.433 67 F N 1.005 121.050 119.950 0.158 0.000 2.102 67 F HA -0.276 4.250 4.527 -0.001 0.000 0.298 67 F C 2.249 178.250 175.800 0.335 0.000 1.105 67 F CA 1.744 59.914 58.000 0.282 0.000 1.239 67 F CB -0.064 39.094 39.000 0.263 0.000 0.991 67 F HN 0.155 nan 8.300 nan 0.000 0.474 68 N N -0.172 118.686 118.700 0.263 0.000 2.104 68 N HA -0.243 4.496 4.740 -0.001 0.000 0.190 68 N C 1.655 177.259 175.510 0.157 0.000 1.024 68 N CA 1.514 54.668 53.050 0.173 0.000 0.853 68 N CB -0.183 38.342 38.487 0.063 0.000 1.008 68 N HN 0.468 nan 8.380 nan 0.000 0.424 69 Q N 0.378 120.266 119.800 0.147 0.000 2.084 69 Q HA -0.140 4.199 4.340 -0.001 0.000 0.202 69 Q C 1.080 177.163 176.000 0.140 0.000 0.978 69 Q CA 1.088 56.961 55.803 0.117 0.000 0.844 69 Q CB 0.072 28.865 28.738 0.091 0.000 0.898 69 Q HN 0.387 nan 8.270 nan 0.000 0.426 70 D N -0.100 120.433 120.400 0.222 0.000 2.144 70 D HA -0.112 4.527 4.640 -0.001 0.000 0.200 70 D C 1.963 178.407 176.300 0.240 0.000 0.978 70 D CA 0.846 54.986 54.000 0.233 0.000 0.833 70 D CB -0.092 40.907 40.800 0.332 0.000 0.961 70 D HN 0.042 nan 8.370 nan 0.000 0.470 71 V N 0.923 120.962 119.914 0.208 0.000 2.358 71 V HA -0.224 3.895 4.120 -0.001 0.000 0.246 71 V C 2.106 178.207 176.094 0.013 0.000 1.047 71 V CA 1.785 64.096 62.300 0.019 0.000 1.035 71 V CB -0.445 31.099 31.823 -0.466 0.000 0.658 71 V HN 0.085 nan 8.190 nan 0.000 0.452 72 D N 0.279 120.707 120.400 0.047 0.000 2.104 72 D HA -0.163 4.476 4.640 -0.001 0.000 0.194 72 D C 2.116 178.427 176.300 0.020 0.000 0.994 72 D CA 1.589 55.611 54.000 0.036 0.000 0.830 72 D CB -0.154 40.678 40.800 0.054 0.000 0.959 72 D HN 0.370 nan 8.370 nan 0.000 0.452 73 A N 0.323 123.164 122.820 0.035 0.000 1.933 73 A HA 0.050 4.370 4.320 -0.001 0.000 0.218 73 A C 2.339 179.923 177.584 0.001 0.000 1.175 73 A CA 2.077 54.123 52.037 0.016 0.000 0.628 73 A CB -1.004 18.008 19.000 0.021 0.000 0.814 73 A HN 0.320 nan 8.150 nan 0.000 0.444 74 A N -0.441 122.395 122.820 0.027 0.000 1.858 74 A HA -0.029 4.290 4.320 -0.001 0.000 0.216 74 A C 2.240 179.806 177.584 -0.030 0.000 1.190 74 A CA 1.874 53.925 52.037 0.024 0.000 0.617 74 A CB -1.061 18.009 19.000 0.116 0.000 0.827 74 A HN 0.400 nan 8.150 nan 0.000 0.443 75 V N 0.069 119.954 119.914 -0.048 0.000 2.287 75 V HA -0.297 3.822 4.120 -0.001 0.000 0.248 75 V C 2.654 178.654 176.094 -0.156 0.000 1.053 75 V CA 2.353 64.577 62.300 -0.126 0.000 1.027 75 V CB -0.860 30.907 31.823 -0.093 0.000 0.646 75 V HN 0.521 nan 8.190 nan 0.000 0.447 76 R N -0.010 120.437 120.500 -0.088 0.000 2.096 76 R HA -0.117 4.222 4.340 -0.001 0.000 0.235 76 R C 2.455 178.709 176.300 -0.076 0.000 1.127 76 R CA 1.424 57.480 56.100 -0.075 0.000 0.968 76 R CB -0.796 29.481 30.300 -0.039 0.000 0.861 76 R HN 0.618 nan 8.270 nan 0.000 0.440 77 G N 1.186 109.947 108.800 -0.066 0.000 2.421 77 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.216 77 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.216 77 G C 1.449 176.305 174.900 -0.074 0.000 1.171 77 G CA 0.517 45.583 45.100 -0.057 0.000 0.775 77 G HN 0.156 nan 8.290 nan 0.000 0.543 78 I N 0.572 121.075 120.570 -0.111 0.000 2.163 78 I HA -0.175 3.994 4.170 -0.001 0.000 0.243 78 I C 2.619 178.647 176.117 -0.147 0.000 1.085 78 I CA 0.884 62.102 61.300 -0.136 0.000 1.347 78 I CB -0.197 37.648 38.000 -0.259 0.000 1.044 78 I HN 0.129 nan 8.210 nan 0.000 0.408 79 L N -0.131 120.978 121.223 -0.191 0.000 2.275 79 L HA -0.135 4.204 4.340 -0.001 0.000 0.215 79 L C 2.374 179.201 176.870 -0.072 0.000 1.119 79 L CA 1.052 55.805 54.840 -0.145 0.000 0.790 79 L CB -0.499 41.468 42.059 -0.154 0.000 0.919 79 L HN 0.178 nan 8.230 nan 0.000 0.443 80 R N -0.680 119.783 120.500 -0.061 0.000 2.312 80 R HA 0.078 4.417 4.340 -0.001 0.000 0.205 80 R C 0.616 176.900 176.300 -0.027 0.000 0.904 80 R CA -0.162 55.916 56.100 -0.036 0.000 1.052 80 R CB 0.106 30.387 30.300 -0.032 0.000 1.014 80 R HN 0.222 nan 8.270 nan 0.000 0.503 81 N N 0.512 119.194 118.700 -0.030 0.000 2.455 81 N HA 0.096 4.835 4.740 -0.001 0.000 0.280 81 N C 0.275 175.782 175.510 -0.005 0.000 1.055 81 N CA 0.093 53.134 53.050 -0.016 0.000 0.961 81 N CB 1.814 40.291 38.487 -0.017 0.000 1.121 81 N HN 0.015 nan 8.380 nan 0.000 0.476 82 A N 3.926 126.746 122.820 -0.000 0.000 2.066 82 A HA -0.038 4.281 4.320 -0.001 0.000 0.218 82 A C 1.854 179.445 177.584 0.012 0.000 1.157 82 A CA 1.172 53.212 52.037 0.006 0.000 0.670 82 A CB 0.047 19.049 19.000 0.004 0.000 0.804 82 A HN 0.710 nan 8.150 nan 0.000 0.453 83 K N -0.643 119.765 120.400 0.013 0.000 2.211 83 K HA 0.280 4.599 4.320 -0.001 0.000 0.201 83 K C 1.599 178.216 176.600 0.028 0.000 1.052 83 K CA 0.510 56.808 56.287 0.019 0.000 0.973 83 K CB -0.064 32.447 32.500 0.019 0.000 0.766 83 K HN 0.461 nan 8.250 nan 0.000 0.466 84 L N 0.176 121.415 121.223 0.027 0.000 2.145 84 L HA 0.036 4.375 4.340 -0.001 0.000 0.201 84 L C 2.322 179.236 176.870 0.073 0.000 1.075 84 L CA 0.732 55.599 54.840 0.045 0.000 0.773 84 L CB -0.357 41.717 42.059 0.026 0.000 0.936 84 L HN 0.064 nan 8.230 nan 0.000 0.451 85 K N 0.759 121.184 120.400 0.042 0.000 2.034 85 K HA -0.202 4.117 4.320 -0.001 0.000 0.214 85 K C -0.551 176.118 176.600 0.115 0.000 1.051 85 K CA 2.051 58.375 56.287 0.061 0.000 0.931 85 K CB -0.856 31.657 32.500 0.022 0.000 0.715 85 K HN 0.180 nan 8.250 nan 0.000 0.446 86 P HA -0.112 nan 4.420 nan 0.000 0.218 86 P C 1.442 178.794 177.300 0.087 0.000 1.149 86 P CA 1.028 64.171 63.100 0.072 0.000 0.817 86 P CB -0.016 31.710 31.700 0.043 0.000 0.785 87 V N -1.174 118.798 119.914 0.098 0.000 2.323 87 V HA -0.242 3.877 4.120 -0.001 0.000 0.244 87 V C 2.510 178.686 176.094 0.136 0.000 1.041 87 V CA 1.558 63.916 62.300 0.098 0.000 1.025 87 V CB -1.597 30.273 31.823 0.078 0.000 0.656 87 V HN -0.026 nan 8.190 nan 0.000 0.451 88 Y N 1.569 121.898 120.300 0.049 0.000 2.128 88 Y HA -0.291 4.257 4.550 -0.003 0.000 0.284 88 Y C 2.440 178.369 175.900 0.049 0.000 1.154 88 Y CA 2.197 60.328 58.100 0.053 0.000 1.149 88 Y CB -0.306 38.176 38.460 0.036 0.000 0.976 88 Y HN 0.287 nan 8.280 nan 0.000 0.505 89 D N -0.783 119.751 120.400 0.224 0.000 2.149 89 D HA -0.183 4.456 4.640 -0.001 0.000 0.198 89 D C 2.408 178.735 176.300 0.045 0.000 0.990 89 D CA 1.691 55.769 54.000 0.130 0.000 0.839 89 D CB -0.494 40.379 40.800 0.121 0.000 0.948 89 D HN 0.490 nan 8.370 nan 0.000 0.460 90 S N -0.574 115.155 115.700 0.048 0.000 2.489 90 S HA -0.016 4.453 4.470 -0.001 0.000 0.228 90 S C 1.062 175.691 174.600 0.048 0.000 0.995 90 S CA -0.021 58.206 58.200 0.044 0.000 0.934 90 S CB -0.183 63.047 63.200 0.050 0.000 0.771 90 S HN 0.099 nan 8.310 nan 0.000 0.522 91 L N 2.918 124.142 121.223 0.003 0.000 2.421 91 L HA 0.352 4.691 4.340 -0.001 0.000 0.263 91 L C 0.601 177.429 176.870 -0.070 0.000 1.122 91 L CA -0.884 53.958 54.840 0.004 0.000 0.804 91 L CB 0.485 42.520 42.059 -0.040 0.000 1.150 91 L HN 0.396 nan 8.230 nan 0.000 0.457 92 D N 1.069 121.433 120.400 -0.060 0.000 2.377 92 D HA 0.080 4.719 4.640 -0.001 0.000 0.245 92 D C 0.783 176.986 176.300 -0.163 0.000 1.196 92 D CA -0.074 53.868 54.000 -0.097 0.000 0.962 92 D CB 1.389 42.129 40.800 -0.099 0.000 1.127 92 D HN 0.580 nan 8.370 nan 0.000 0.471 93 A N 1.011 123.750 122.820 -0.134 0.000 1.892 93 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 93 A C 2.380 179.854 177.584 -0.183 0.000 1.188 93 A CA 1.881 53.841 52.037 -0.129 0.000 0.631 93 A CB -0.985 17.986 19.000 -0.048 0.000 0.822 93 A HN 0.462 nan 8.150 nan 0.000 0.447 94 V N -0.196 119.550 119.914 -0.280 0.000 2.358 94 V HA -0.249 3.870 4.120 -0.001 0.000 0.246 94 V C 2.598 178.377 176.094 -0.525 0.000 1.047 94 V CA 2.198 64.173 62.300 -0.541 0.000 1.035 94 V CB -0.830 30.517 31.823 -0.794 0.000 0.658 94 V HN 0.525 nan 8.190 nan 0.000 0.452 95 R N -0.327 119.933 120.500 -0.400 0.000 2.115 95 R HA -0.081 4.259 4.340 -0.001 0.000 0.230 95 R C 2.533 178.704 176.300 -0.215 0.000 1.111 95 R CA 1.089 57.002 56.100 -0.312 0.000 0.976 95 R CB -0.309 29.882 30.300 -0.181 0.000 0.870 95 R HN 0.474 nan 8.270 nan 0.000 0.445 96 R N -0.037 120.317 120.500 -0.243 0.000 2.091 96 R HA -0.140 4.199 4.340 -0.001 0.000 0.238 96 R C 2.397 178.638 176.300 -0.098 0.000 1.136 96 R CA 1.666 57.598 56.100 -0.281 0.000 0.959 96 R CB -0.465 29.526 30.300 -0.516 0.000 0.856 96 R HN 0.262 nan 8.270 nan 0.000 0.437 97 C N -0.056 119.160 119.300 -0.139 0.000 2.425 97 C HA -0.090 4.369 4.460 -0.001 0.000 0.277 97 C C 2.913 177.810 174.990 -0.156 0.000 1.280 97 C CA 0.744 59.713 59.018 -0.082 0.000 1.744 97 C CB -0.994 26.749 27.740 0.004 0.000 1.989 97 C HN 0.604 nan 8.230 nan 0.000 0.491 98 A N -0.025 122.581 122.820 -0.356 0.000 1.902 98 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 98 A C 2.030 179.434 177.584 -0.300 0.000 1.181 98 A CA 1.596 53.301 52.037 -0.552 0.000 0.623 98 A CB -0.602 17.558 19.000 -1.400 0.000 0.818 98 A HN 0.493 nan 8.150 nan 0.000 0.443 99 L N -0.189 121.010 121.223 -0.040 0.000 2.093 99 L HA -0.029 4.310 4.340 -0.001 0.000 0.208 99 L C 2.169 179.114 176.870 0.124 0.000 1.085 99 L CA 1.440 56.417 54.840 0.230 0.000 0.755 99 L CB -0.352 41.895 42.059 0.314 0.000 0.904 99 L HN 0.431 nan 8.230 nan 0.000 0.435 100 I N -0.454 120.178 120.570 0.104 0.000 2.286 100 I HA -0.292 3.877 4.170 -0.001 0.000 0.248 100 I C 2.353 178.512 176.117 0.070 0.000 1.115 100 I CA 1.205 62.557 61.300 0.087 0.000 1.392 100 I CB -0.540 37.495 38.000 0.058 0.000 1.065 100 I HN 0.429 nan 8.210 nan 0.000 0.418 101 N N 1.482 120.195 118.700 0.022 0.000 2.043 101 N HA -0.213 4.526 4.740 -0.001 0.000 0.193 101 N C 1.965 177.549 175.510 0.124 0.000 1.037 101 N CA 1.860 54.938 53.050 0.047 0.000 0.851 101 N CB -0.136 38.364 38.487 0.022 0.000 1.027 101 N HN 0.268 nan 8.380 nan 0.000 0.422 102 M N 0.016 119.646 119.600 0.050 0.000 2.108 102 M HA -0.153 4.326 4.480 -0.001 0.000 0.261 102 M C 2.257 178.530 176.300 -0.045 0.000 1.066 102 M CA 1.224 56.476 55.300 -0.080 0.000 1.107 102 M CB -0.284 32.156 32.600 -0.266 0.000 1.356 102 M HN -0.038 nan 8.290 nan 0.000 0.406 103 V N -0.146 119.776 119.914 0.014 0.000 2.343 103 V HA -0.268 3.851 4.120 -0.001 0.000 0.247 103 V C 2.113 178.260 176.094 0.089 0.000 1.051 103 V CA 1.868 64.183 62.300 0.025 0.000 1.036 103 V CB -0.770 31.070 31.823 0.029 0.000 0.654 103 V HN 0.372 nan 8.190 nan 0.000 0.451 104 F N 0.552 120.501 119.950 -0.002 0.000 2.126 104 F HA -0.247 4.279 4.527 -0.002 0.000 0.299 104 F C 2.580 178.409 175.800 0.049 0.000 1.096 104 F CA 2.425 60.445 58.000 0.032 0.000 1.255 104 F CB -0.125 38.910 39.000 0.059 0.000 0.997 104 F HN 0.127 nan 8.300 nan 0.000 0.479 105 Q N 0.032 120.023 119.800 0.320 0.000 2.062 105 Q HA -0.151 4.189 4.340 -0.001 0.000 0.196 105 Q C 2.004 178.061 176.000 0.094 0.000 0.967 105 Q CA 1.748 57.694 55.803 0.238 0.000 0.832 105 Q CB -0.073 28.845 28.738 0.300 0.000 0.899 105 Q HN 0.621 nan 8.270 nan 0.000 0.442 106 M N -2.093 117.524 119.600 0.028 0.000 2.333 106 M HA 0.376 4.855 4.480 -0.001 0.000 0.257 106 M C 0.391 176.681 176.300 -0.017 0.000 1.078 106 M CA 0.604 55.905 55.300 0.001 0.000 1.005 106 M CB 1.163 33.742 32.600 -0.034 0.000 1.444 106 M HN 0.110 nan 8.290 nan 0.000 0.496 107 G N 1.977 110.756 108.800 -0.035 0.000 2.731 107 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.686 107 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.686 107 G C -0.073 174.808 174.900 -0.031 0.000 1.395 107 G CA 0.103 45.178 45.100 -0.041 0.000 0.870 107 G HN 0.584 nan 8.290 nan 0.000 0.591 108 E N -0.338 119.845 120.200 -0.028 0.000 2.049 108 E HA -0.201 4.148 4.350 -0.001 0.000 0.198 108 E C 2.665 179.262 176.600 -0.006 0.000 1.007 108 E CA 2.324 58.712 56.400 -0.020 0.000 0.809 108 E CB -0.187 29.500 29.700 -0.022 0.000 0.749 108 E HN 0.670 nan 8.360 nan 0.000 0.450 109 T N -0.355 114.198 114.554 -0.001 0.000 2.720 109 T HA -0.140 4.210 4.350 -0.001 0.000 0.268 109 T C 1.716 176.441 174.700 0.041 0.000 1.037 109 T CA 1.190 63.299 62.100 0.015 0.000 1.144 109 T CB -0.659 68.214 68.868 0.009 0.000 0.864 109 T HN 0.398 nan 8.240 nan 0.000 0.444 110 G N 1.155 109.979 108.800 0.041 0.000 2.421 110 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.216 110 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.216 110 G C 1.714 176.698 174.900 0.140 0.000 1.171 110 G CA 0.958 46.114 45.100 0.094 0.000 0.775 110 G HN 0.441 nan 8.290 nan 0.000 0.543 111 V N 1.696 121.608 119.914 -0.003 0.000 2.343 111 V HA -0.115 4.004 4.120 -0.001 0.000 0.247 111 V C 3.324 179.453 176.094 0.058 0.000 1.051 111 V CA 1.877 64.116 62.300 -0.102 0.000 1.036 111 V CB -0.941 30.776 31.823 -0.176 0.000 0.654 111 V HN 0.467 nan 8.190 nan 0.000 0.451 112 A N 0.677 123.529 122.820 0.054 0.000 2.076 112 A HA -0.107 4.212 4.320 -0.001 0.000 0.220 112 A C 2.287 179.933 177.584 0.103 0.000 1.160 112 A CA 1.707 53.781 52.037 0.063 0.000 0.653 112 A CB -0.981 18.039 19.000 0.034 0.000 0.801 112 A HN 0.570 nan 8.150 nan 0.000 0.455 113 G N -1.735 107.160 108.800 0.158 0.000 2.598 113 G HA2 0.027 3.986 3.960 -0.001 0.000 0.215 113 G HA3 0.027 3.986 3.960 -0.001 0.000 0.215 113 G C 0.578 175.547 174.900 0.115 0.000 1.131 113 G CA 0.052 45.224 45.100 0.120 0.000 0.785 113 G HN 0.486 nan 8.290 nan 0.000 0.539 114 F N 2.118 122.046 119.950 -0.037 0.000 2.733 114 F HA 0.174 4.699 4.527 -0.003 0.000 0.344 114 F C 1.984 177.761 175.800 -0.040 0.000 1.179 114 F CA -0.590 57.387 58.000 -0.038 0.000 1.316 114 F CB -0.057 38.905 39.000 -0.064 0.000 1.577 114 F HN -0.058 nan 8.300 nan 0.000 0.591 115 T N -0.312 114.286 114.554 0.073 0.000 2.592 115 T HA -0.287 4.062 4.350 -0.001 0.000 0.267 115 T C 1.963 176.676 174.700 0.022 0.000 1.060 115 T CA 1.889 64.010 62.100 0.034 0.000 1.167 115 T CB -0.130 68.741 68.868 0.005 0.000 0.863 115 T HN 0.404 nan 8.240 nan 0.000 0.431 116 N N 0.885 119.590 118.700 0.010 0.000 2.142 116 N HA -0.023 4.716 4.740 -0.001 0.000 0.186 116 N C 2.242 177.753 175.510 0.002 0.000 1.023 116 N CA 1.107 54.155 53.050 -0.003 0.000 0.852 116 N CB -0.604 37.874 38.487 -0.015 0.000 0.998 116 N HN 0.289 nan 8.380 nan 0.000 0.424 117 S N 1.385 117.107 115.700 0.037 0.000 2.368 117 S HA 0.042 4.511 4.470 -0.001 0.000 0.225 117 S C 2.169 176.746 174.600 -0.039 0.000 1.030 117 S CA 0.576 58.789 58.200 0.020 0.000 0.999 117 S CB -0.257 63.003 63.200 0.101 0.000 0.844 117 S HN 0.233 nan 8.310 nan 0.000 0.459 118 L N 0.858 122.075 121.223 -0.010 0.000 2.042 118 L HA -0.119 4.220 4.340 -0.001 0.000 0.210 118 L C 2.778 179.627 176.870 -0.036 0.000 1.076 118 L CA 1.297 56.118 54.840 -0.032 0.000 0.749 118 L CB -0.453 41.608 42.059 0.004 0.000 0.893 118 L HN 0.238 nan 8.230 nan 0.000 0.432 119 R N 0.001 120.484 120.500 -0.029 0.000 2.081 119 R HA -0.156 4.183 4.340 -0.001 0.000 0.235 119 R C 2.372 178.629 176.300 -0.071 0.000 1.131 119 R CA 1.593 57.668 56.100 -0.041 0.000 0.960 119 R CB -0.142 30.138 30.300 -0.034 0.000 0.856 119 R HN 0.302 nan 8.270 nan 0.000 0.436 120 M N 0.130 119.684 119.600 -0.077 0.000 2.175 120 M HA -0.162 4.317 4.480 -0.001 0.000 0.264 120 M C 2.134 178.334 176.300 -0.167 0.000 1.063 120 M CA 1.492 56.723 55.300 -0.115 0.000 1.119 120 M CB -0.146 32.404 32.600 -0.085 0.000 1.377 120 M HN 0.145 nan 8.290 nan 0.000 0.415 121 L N -0.467 120.688 121.223 -0.113 0.000 2.093 121 L HA -0.202 4.137 4.340 -0.001 0.000 0.208 121 L C 2.653 179.466 176.870 -0.095 0.000 1.085 121 L CA 1.249 56.059 54.840 -0.051 0.000 0.755 121 L CB -0.678 41.372 42.059 -0.016 0.000 0.904 121 L HN 0.381 nan 8.230 nan 0.000 0.435 122 Q N -0.037 119.719 119.800 -0.073 0.000 2.135 122 Q HA -0.259 4.080 4.340 -0.001 0.000 0.204 122 Q C 1.977 177.903 176.000 -0.124 0.000 0.981 122 Q CA 1.574 57.343 55.803 -0.056 0.000 0.856 122 Q CB 0.046 28.764 28.738 -0.033 0.000 0.902 122 Q HN 0.575 nan 8.270 nan 0.000 0.425 123 Q N -0.274 119.415 119.800 -0.185 0.000 2.444 123 Q HA 0.005 4.344 4.340 -0.001 0.000 0.206 123 Q C -0.400 175.368 176.000 -0.387 0.000 0.948 123 Q CA 0.148 55.819 55.803 -0.221 0.000 0.946 123 Q CB 0.417 29.047 28.738 -0.180 0.000 1.027 123 Q HN 0.182 nan 8.270 nan 0.000 0.513 124 K N 0.302 120.307 120.400 -0.658 0.000 3.129 124 K HA -0.195 4.124 4.320 -0.001 0.000 0.273 124 K C -0.723 175.052 176.600 -1.375 0.000 1.123 124 K CA 0.561 56.008 56.287 -1.400 0.000 0.800 124 K CB -1.348 30.674 32.500 -0.796 0.000 1.238 124 K HN 0.253 nan 8.250 nan 0.000 0.492 125 R N 0.296 120.295 120.500 -0.835 0.000 3.070 125 R HA 0.122 4.461 4.340 -0.001 0.000 0.252 125 R C 0.709 176.846 176.300 -0.270 0.000 1.370 125 R CA -0.408 55.411 56.100 -0.469 0.000 1.482 125 R CB -0.126 30.022 30.300 -0.254 0.000 1.220 125 R HN 0.270 nan 8.270 nan 0.000 0.622 126 W N 0.874 122.171 121.300 -0.005 0.000 2.335 126 W HA -0.187 4.473 4.660 -0.000 0.000 0.311 126 W C 1.144 177.673 176.519 0.016 0.000 1.213 126 W CA 0.583 57.934 57.345 0.011 0.000 1.274 126 W CB -0.086 29.390 29.460 0.027 0.000 1.148 126 W HN 0.396 nan 8.180 nan 0.000 0.498 127 D N 0.272 120.797 120.400 0.209 0.000 2.117 127 D HA -0.158 4.481 4.640 -0.001 0.000 0.197 127 D C 1.793 178.138 176.300 0.075 0.000 0.987 127 D CA 1.685 55.760 54.000 0.125 0.000 0.829 127 D CB -0.389 40.461 40.800 0.084 0.000 0.961 127 D HN 0.161 nan 8.370 nan 0.000 0.460 128 E N 0.520 120.741 120.200 0.035 0.000 2.077 128 E HA -0.067 4.282 4.350 -0.001 0.000 0.193 128 E C 2.030 178.642 176.600 0.020 0.000 0.989 128 E CA 1.187 57.592 56.400 0.008 0.000 0.800 128 E CB -0.280 29.403 29.700 -0.028 0.000 0.746 128 E HN 0.245 nan 8.360 nan 0.000 0.452 129 A N 1.198 124.037 122.820 0.032 0.000 1.902 129 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 129 A C 2.392 180.021 177.584 0.074 0.000 1.181 129 A CA 1.834 53.892 52.037 0.035 0.000 0.623 129 A CB -0.918 18.101 19.000 0.031 0.000 0.818 129 A HN 0.290 nan 8.150 nan 0.000 0.443 130 A N -0.596 122.294 122.820 0.118 0.000 1.908 130 A HA -0.037 4.282 4.320 -0.001 0.000 0.218 130 A C 2.252 179.875 177.584 0.065 0.000 1.181 130 A CA 1.889 54.005 52.037 0.133 0.000 0.627 130 A CB -0.968 18.117 19.000 0.142 0.000 0.818 130 A HN 0.393 nan 8.150 nan 0.000 0.445 131 V N 1.005 120.939 119.914 0.034 0.000 2.295 131 V HA -0.266 3.853 4.120 -0.001 0.000 0.246 131 V C 2.511 178.594 176.094 -0.019 0.000 1.049 131 V CA 2.153 64.445 62.300 -0.013 0.000 1.024 131 V CB -0.904 30.915 31.823 -0.006 0.000 0.648 131 V HN 0.743 nan 8.190 nan 0.000 0.447 132 N N 0.154 118.863 118.700 0.015 0.000 2.120 132 N HA -0.147 4.592 4.740 -0.001 0.000 0.188 132 N C 1.909 177.469 175.510 0.083 0.000 1.024 132 N CA 1.459 54.525 53.050 0.027 0.000 0.852 132 N CB -0.098 38.406 38.487 0.028 0.000 1.003 132 N HN 0.417 nan 8.380 nan 0.000 0.424 133 L N 0.805 122.118 121.223 0.150 0.000 2.127 133 L HA -0.128 4.211 4.340 -0.001 0.000 0.211 133 L C 2.416 179.473 176.870 0.311 0.000 1.089 133 L CA 1.106 56.148 54.840 0.337 0.000 0.757 133 L CB -0.324 41.971 42.059 0.394 0.000 0.899 133 L HN 0.193 nan 8.230 nan 0.000 0.434 134 A N -0.576 122.227 122.820 -0.028 0.000 2.168 134 A HA -0.086 4.233 4.320 -0.001 0.000 0.215 134 A C 1.301 178.694 177.584 -0.319 0.000 1.152 134 A CA 0.654 52.368 52.037 -0.538 0.000 0.716 134 A CB -0.216 18.213 19.000 -0.952 0.000 0.794 134 A HN 0.260 nan 8.150 nan 0.000 0.465 135 K N 1.726 122.086 120.400 -0.066 0.000 2.518 135 K HA 0.251 4.570 4.320 -0.001 0.000 0.244 135 K C -0.631 176.004 176.600 0.058 0.000 1.232 135 K CA 0.168 56.451 56.287 -0.006 0.000 1.189 135 K CB -0.038 32.450 32.500 -0.020 0.000 1.737 135 K HN 0.482 nan 8.250 nan 0.000 0.333 136 S N -1.289 114.507 115.700 0.161 0.000 2.550 136 S HA 0.288 4.757 4.470 -0.001 0.000 0.270 136 S C 0.569 175.332 174.600 0.272 0.000 1.145 136 S CA -1.162 57.163 58.200 0.209 0.000 0.852 136 S CB 2.034 65.495 63.200 0.436 0.000 1.119 136 S HN 0.442 nan 8.310 nan 0.000 0.465 137 R N -0.026 120.607 120.500 0.222 0.000 2.103 137 R HA -0.163 4.176 4.340 -0.001 0.000 0.242 137 R C 1.866 178.348 176.300 0.305 0.000 1.142 137 R CA 2.308 58.536 56.100 0.213 0.000 0.960 137 R CB -0.534 29.869 30.300 0.172 0.000 0.858 137 R HN 0.814 nan 8.270 nan 0.000 0.439 138 W N 0.650 122.085 121.300 0.225 0.000 2.302 138 W HA -0.335 4.325 4.660 -0.000 0.000 0.320 138 W C 1.928 178.581 176.519 0.222 0.000 1.241 138 W CA 2.151 59.642 57.345 0.244 0.000 1.264 138 W CB -1.033 28.640 29.460 0.355 0.000 1.154 138 W HN 0.235 nan 8.180 nan 0.000 0.483 139 Y N 1.414 121.724 120.300 0.017 0.000 2.224 139 Y HA -0.217 4.333 4.550 -0.001 0.000 0.289 139 Y C 2.160 177.977 175.900 -0.137 0.000 1.146 139 Y CA 2.675 60.630 58.100 -0.242 0.000 1.182 139 Y CB -0.895 37.534 38.460 -0.052 0.000 0.983 139 Y HN 0.057 nan 8.280 nan 0.000 0.524 140 N N -0.804 117.945 118.700 0.081 0.000 2.216 140 N HA -0.160 4.580 4.740 -0.001 0.000 0.183 140 N C 1.636 177.104 175.510 -0.071 0.000 1.017 140 N CA 1.268 54.317 53.050 -0.001 0.000 0.861 140 N CB -0.067 38.476 38.487 0.093 0.000 0.986 140 N HN 0.284 nan 8.380 nan 0.000 0.428 141 Q N -0.376 119.407 119.800 -0.028 0.000 2.137 141 Q HA 0.052 4.391 4.340 -0.001 0.000 0.198 141 Q C 0.447 176.400 176.000 -0.078 0.000 0.960 141 Q CA 1.084 56.873 55.803 -0.024 0.000 0.847 141 Q CB -0.114 28.653 28.738 0.050 0.000 0.915 141 Q HN 0.428 nan 8.270 nan 0.000 0.448 142 T N -2.723 111.732 114.554 -0.166 0.000 3.585 142 T HA 0.676 5.025 4.350 -0.001 0.000 0.252 142 T C 0.847 175.331 174.700 -0.359 0.000 1.382 142 T CA 0.169 62.154 62.100 -0.192 0.000 1.584 142 T CB 0.799 69.610 68.868 -0.096 0.000 0.892 142 T HN 0.091 nan 8.240 nan 0.000 0.671 143 A N 2.675 125.264 122.820 -0.386 0.000 1.908 143 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 143 A C 2.135 179.457 177.584 -0.437 0.000 1.181 143 A CA 1.932 53.624 52.037 -0.575 0.000 0.627 143 A CB -0.830 17.835 19.000 -0.559 0.000 0.818 143 A HN 0.725 nan 8.150 nan 0.000 0.445 144 N N -1.306 117.233 118.700 -0.270 0.000 2.216 144 N HA -0.126 4.613 4.740 -0.001 0.000 0.183 144 N C 2.041 177.444 175.510 -0.178 0.000 1.017 144 N CA 1.031 53.963 53.050 -0.197 0.000 0.861 144 N CB -0.159 38.246 38.487 -0.137 0.000 0.986 144 N HN 0.555 nan 8.380 nan 0.000 0.428 145 R N 1.322 121.728 120.500 -0.157 0.000 2.062 145 R HA -0.049 4.290 4.340 -0.001 0.000 0.231 145 R C 2.190 178.423 176.300 -0.111 0.000 1.136 145 R CA 1.384 57.438 56.100 -0.077 0.000 0.948 145 R CB -0.283 30.027 30.300 0.017 0.000 0.845 145 R HN 0.148 nan 8.270 nan 0.000 0.430 146 A N 1.544 124.130 122.820 -0.390 0.000 1.892 146 A HA -0.222 4.097 4.320 -0.001 0.000 0.218 146 A C 2.076 179.523 177.584 -0.228 0.000 1.188 146 A CA 1.921 53.514 52.037 -0.740 0.000 0.631 146 A CB -0.478 17.702 19.000 -1.367 0.000 0.822 146 A HN 0.408 nan 8.150 nan 0.000 0.447 147 K N -0.815 119.485 120.400 -0.167 0.000 2.103 147 K HA -0.147 4.172 4.320 -0.001 0.000 0.207 147 K C 2.340 178.935 176.600 -0.008 0.000 1.048 147 K CA 1.512 57.793 56.287 -0.009 0.000 0.930 147 K CB -0.188 32.282 32.500 -0.049 0.000 0.716 147 K HN 0.433 nan 8.250 nan 0.000 0.444 148 R N 0.315 120.771 120.500 -0.074 0.000 2.066 148 R HA -0.090 4.249 4.340 -0.001 0.000 0.232 148 R C 2.331 178.660 176.300 0.049 0.000 1.131 148 R CA 1.252 57.272 56.100 -0.134 0.000 0.955 148 R CB -0.440 29.614 30.300 -0.410 0.000 0.851 148 R HN 0.014 nan 8.270 nan 0.000 0.432 149 V N 1.577 121.589 119.914 0.163 0.000 2.295 149 V HA -0.246 3.873 4.120 -0.001 0.000 0.246 149 V C 2.316 178.532 176.094 0.204 0.000 1.049 149 V CA 1.744 64.175 62.300 0.219 0.000 1.024 149 V CB -0.430 31.645 31.823 0.420 0.000 0.648 149 V HN 0.252 nan 8.190 nan 0.000 0.447 150 I N 0.182 120.950 120.570 0.329 0.000 2.118 150 I HA -0.306 3.863 4.170 -0.001 0.000 0.241 150 I C 2.572 178.827 176.117 0.230 0.000 1.070 150 I CA 2.167 63.688 61.300 0.367 0.000 1.327 150 I CB -0.751 37.434 38.000 0.308 0.000 1.034 150 I HN 0.317 nan 8.210 nan 0.000 0.405 151 T N -0.144 114.483 114.554 0.122 0.000 2.759 151 T HA -0.176 4.173 4.350 -0.001 0.000 0.269 151 T C 1.866 176.570 174.700 0.007 0.000 1.042 151 T CA 1.977 64.113 62.100 0.059 0.000 1.140 151 T CB -0.406 68.475 68.868 0.022 0.000 0.864 151 T HN 0.412 nan 8.240 nan 0.000 0.455 152 T N 1.487 116.027 114.554 -0.023 0.000 2.708 152 T HA -0.021 4.328 4.350 -0.001 0.000 0.266 152 T C 1.607 176.163 174.700 -0.240 0.000 1.037 152 T CA 1.126 63.122 62.100 -0.173 0.000 1.146 152 T CB -0.568 68.180 68.868 -0.200 0.000 0.865 152 T HN 0.403 nan 8.240 nan 0.000 0.435 153 F N 0.880 120.773 119.950 -0.095 0.000 2.186 153 F HA 0.019 4.545 4.527 -0.001 0.000 0.299 153 F C 2.789 178.460 175.800 -0.214 0.000 1.090 153 F CA 0.686 58.598 58.000 -0.147 0.000 1.307 153 F CB -0.100 38.918 39.000 0.030 0.000 1.019 153 F HN -0.037 nan 8.300 nan 0.000 0.489 154 R N 0.221 120.794 120.500 0.121 0.000 2.070 154 R HA -0.170 4.169 4.340 -0.001 0.000 0.233 154 R C 2.255 178.494 176.300 -0.101 0.000 1.137 154 R CA 2.190 58.336 56.100 0.076 0.000 0.945 154 R CB -0.487 29.878 30.300 0.108 0.000 0.845 154 R HN 0.342 nan 8.270 nan 0.000 0.430 155 T N -4.377 110.090 114.554 -0.146 0.000 3.037 155 T HA 0.186 4.535 4.350 -0.001 0.000 0.252 155 T C 1.264 175.785 174.700 -0.298 0.000 1.073 155 T CA 0.582 62.575 62.100 -0.178 0.000 1.091 155 T CB 0.662 69.472 68.868 -0.098 0.000 0.935 155 T HN 0.435 nan 8.240 nan 0.000 0.488 156 G N 1.670 110.235 108.800 -0.391 0.000 2.160 156 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.251 156 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.251 156 G C 0.238 174.904 174.900 -0.390 0.000 1.008 156 G CA 0.867 45.701 45.100 -0.443 0.000 0.724 156 G HN 1.289 nan 8.290 nan 0.000 0.514 157 T N -4.686 109.660 114.554 -0.346 0.000 2.888 157 T HA 0.600 4.949 4.350 -0.001 0.000 0.288 157 T C 0.318 174.832 174.700 -0.310 0.000 1.063 157 T CA -0.462 61.461 62.100 -0.295 0.000 1.010 157 T CB 1.340 70.147 68.868 -0.103 0.000 1.214 157 T HN 0.317 nan 8.240 nan 0.000 0.533 158 W N 0.248 121.550 121.300 0.002 0.000 3.325 158 W HA 0.263 4.923 4.660 -0.001 0.000 0.370 158 W C 0.909 177.485 176.519 0.096 0.000 1.169 158 W CA -0.570 56.812 57.345 0.061 0.000 1.874 158 W CB 0.181 29.659 29.460 0.031 0.000 1.076 158 W HN 0.724 nan 8.180 nan 0.000 0.684 159 D N 0.858 121.389 120.400 0.219 0.000 2.158 159 D HA -0.223 4.416 4.640 -0.001 0.000 0.197 159 D C 2.201 178.566 176.300 0.108 0.000 0.995 159 D CA 1.720 55.803 54.000 0.139 0.000 0.846 159 D CB -0.498 40.339 40.800 0.062 0.000 0.941 159 D HN 0.210 nan 8.370 nan 0.000 0.456 160 A N -0.602 122.273 122.820 0.092 0.000 2.121 160 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 160 A C 1.430 178.886 177.584 -0.214 0.000 1.154 160 A CA 0.810 52.796 52.037 -0.086 0.000 0.679 160 A CB -0.510 18.383 19.000 -0.179 0.000 0.795 160 A HN 0.282 nan 8.150 nan 0.000 0.458 161 Y N -0.908 119.460 120.300 0.112 0.000 2.458 161 Y HA 0.174 4.723 4.550 -0.002 0.000 0.254 161 Y C 1.933 177.859 175.900 0.044 0.000 1.120 161 Y CA 0.420 58.571 58.100 0.084 0.000 1.282 161 Y CB 0.305 38.838 38.460 0.122 0.000 1.109 161 Y HN 0.161 nan 8.280 nan 0.000 0.526 162 K N 0.127 120.631 120.400 0.173 0.000 2.439 162 K HA -0.085 4.235 4.320 -0.001 0.000 0.197 162 K C 1.202 177.833 176.600 0.052 0.000 1.041 162 K CA 0.649 56.997 56.287 0.102 0.000 0.970 162 K CB 0.016 32.578 32.500 0.104 0.000 0.773 162 K HN 0.237 nan 8.250 nan 0.000 0.479 163 N N 0.487 119.210 118.700 0.037 0.000 2.051 163 N HA -0.088 4.651 4.740 -0.001 0.000 0.192 163 N C 0.462 175.977 175.510 0.008 0.000 1.049 163 N CA 0.879 53.934 53.050 0.009 0.000 0.845 163 N CB -0.230 38.245 38.487 -0.021 0.000 1.031 163 N HN -0.066 nan 8.380 nan 0.000 0.425 164 L N 0.000 121.230 121.223 0.012 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.850 54.840 0.016 0.000 0.813 164 L CB 0.000 42.068 42.059 0.016 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502