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 1ssy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIAAA HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.793 176.300 -0.845 0.000 1.140 1 M CA 0.000 54.828 55.300 -0.787 0.000 0.988 1 M CB 0.000 31.843 32.600 -1.262 0.000 1.302 2 N N 2.573 120.863 118.700 -0.684 0.000 3.020 2 N HA 0.472 5.212 4.740 0.000 0.000 0.248 2 N C -0.018 175.368 175.510 -0.206 0.000 1.480 2 N CA -0.780 52.093 53.050 -0.295 0.000 0.874 2 N CB 0.235 38.708 38.487 -0.024 0.000 1.433 2 N HN 0.543 nan 8.380 nan 0.000 0.530 3 I N -0.379 120.166 120.570 -0.042 0.000 2.315 3 I HA -0.087 4.083 4.170 0.000 0.000 0.251 3 I C 0.910 176.840 176.117 -0.312 0.000 1.125 3 I CA 1.544 62.737 61.300 -0.177 0.000 1.392 3 I CB -0.448 37.375 38.000 -0.295 0.000 1.065 3 I HN 0.591 nan 8.210 nan 0.000 0.424 4 F N 0.699 120.582 119.950 -0.112 0.000 2.163 4 F HA -0.086 4.441 4.527 0.000 0.000 0.297 4 F C 2.482 178.301 175.800 0.031 0.000 1.094 4 F CA 1.509 59.475 58.000 -0.058 0.000 1.290 4 F CB -0.716 38.235 39.000 -0.082 0.000 1.017 4 F HN 0.084 nan 8.300 nan 0.000 0.483 5 E N 0.073 120.315 120.200 0.070 0.000 2.072 5 E HA -0.246 4.104 4.350 0.000 0.000 0.191 5 E C 2.202 178.741 176.600 -0.101 0.000 0.985 5 E CA 1.264 57.645 56.400 -0.033 0.000 0.801 5 E CB -0.281 29.326 29.700 -0.156 0.000 0.750 5 E HN 0.415 nan 8.360 nan 0.000 0.452 6 M N 0.814 120.272 119.600 -0.237 0.000 2.065 6 M HA -0.224 4.256 4.480 0.000 0.000 0.259 6 M C 2.098 178.301 176.300 -0.162 0.000 1.069 6 M CA 1.643 56.716 55.300 -0.378 0.000 1.110 6 M CB -0.054 32.308 32.600 -0.397 0.000 1.328 6 M HN 0.117 nan 8.290 nan 0.000 0.405 7 L N -0.463 120.700 121.223 -0.100 0.000 2.141 7 L HA -0.174 4.167 4.340 0.000 0.000 0.209 7 L C 2.741 179.587 176.870 -0.041 0.000 1.094 7 L CA 1.060 55.852 54.840 -0.081 0.000 0.763 7 L CB -0.640 41.322 42.059 -0.161 0.000 0.908 7 L HN 0.421 nan 8.230 nan 0.000 0.437 8 R N 0.699 121.208 120.500 0.016 0.000 2.096 8 R HA -0.158 4.183 4.340 0.000 0.000 0.235 8 R C 2.212 178.488 176.300 -0.040 0.000 1.127 8 R CA 1.388 57.440 56.100 -0.081 0.000 0.968 8 R CB -0.161 30.136 30.300 -0.005 0.000 0.861 8 R HN 0.316 nan 8.270 nan 0.000 0.440 9 I N 0.902 121.487 120.570 0.025 0.000 2.233 9 I HA -0.243 3.927 4.170 0.000 0.000 0.243 9 I C 1.547 177.717 176.117 0.088 0.000 1.093 9 I CA 1.274 62.622 61.300 0.079 0.000 1.380 9 I CB -0.231 37.889 38.000 0.199 0.000 1.067 9 I HN 0.171 nan 8.210 nan 0.000 0.413 10 D N 0.336 120.813 120.400 0.127 0.000 2.149 10 D HA -0.120 4.520 4.640 0.000 0.000 0.201 10 D C 2.080 178.423 176.300 0.071 0.000 0.972 10 D CA 1.082 55.155 54.000 0.121 0.000 0.835 10 D CB -0.053 40.851 40.800 0.173 0.000 0.966 10 D HN 0.323 nan 8.370 nan 0.000 0.476 11 E N -0.024 120.193 120.200 0.030 0.000 2.290 11 E HA 0.234 4.584 4.350 0.000 0.000 0.197 11 E C 1.221 177.806 176.600 -0.025 0.000 0.948 11 E CA 0.480 56.904 56.400 0.040 0.000 0.895 11 E CB 0.755 30.494 29.700 0.065 0.000 0.865 11 E HN 0.184 nan 8.360 nan 0.000 0.486 12 G N 1.525 110.274 108.800 -0.084 0.000 2.814 12 G HA2 -0.219 3.741 3.960 0.000 0.000 0.677 12 G HA3 -0.219 3.741 3.960 0.000 0.000 0.677 12 G C -0.939 173.857 174.900 -0.174 0.000 1.429 12 G CA -0.209 44.820 45.100 -0.118 0.000 0.868 12 G HN 0.139 nan 8.290 nan 0.000 0.553 13 L N 1.226 122.350 121.223 -0.164 0.000 2.454 13 L HA 0.589 4.929 4.340 0.000 0.000 0.258 13 L C 0.413 177.224 176.870 -0.098 0.000 1.025 13 L CA -0.810 53.935 54.840 -0.157 0.000 0.901 13 L CB 0.955 42.906 42.059 -0.180 0.000 1.210 13 L HN 0.625 nan 8.230 nan 0.000 0.457 14 R N 4.694 125.144 120.500 -0.082 0.000 2.340 14 R HA 0.318 4.658 4.340 0.000 0.000 0.300 14 R C 0.569 176.889 176.300 0.033 0.000 1.069 14 R CA -0.331 55.730 56.100 -0.065 0.000 0.984 14 R CB 1.051 31.242 30.300 -0.181 0.000 1.003 14 R HN 0.698 nan 8.270 nan 0.000 0.459 15 L N 1.464 122.700 121.223 0.021 0.000 2.567 15 L HA 0.133 4.473 4.340 0.000 0.000 0.225 15 L C 0.268 177.175 176.870 0.062 0.000 1.119 15 L CA 0.785 55.648 54.840 0.038 0.000 0.871 15 L CB -0.009 42.060 42.059 0.016 0.000 1.036 15 L HN 0.353 nan 8.230 nan 0.000 0.459 16 K N 0.152 120.605 120.400 0.089 0.000 2.385 16 K HA 0.484 4.804 4.320 0.000 0.000 0.248 16 K C -0.533 176.184 176.600 0.194 0.000 0.955 16 K CA -0.935 55.416 56.287 0.106 0.000 0.816 16 K CB 2.772 35.320 32.500 0.080 0.000 1.250 16 K HN -0.142 nan 8.250 nan 0.000 0.434 17 I N 3.174 123.842 120.570 0.163 0.000 2.826 17 I HA -0.117 4.053 4.170 0.000 0.000 0.295 17 I C -0.278 176.022 176.117 0.306 0.000 1.213 17 I CA 0.521 61.938 61.300 0.195 0.000 1.436 17 I CB -0.260 37.791 38.000 0.085 0.000 1.348 17 I HN 0.543 nan 8.210 nan 0.000 0.570 18 Y N 4.615 125.016 120.300 0.169 0.000 2.669 18 Y HA 0.635 5.185 4.550 0.000 0.000 0.335 18 Y C -1.030 174.962 175.900 0.153 0.000 1.116 18 Y CA -1.680 56.508 58.100 0.146 0.000 1.081 18 Y CB 0.840 39.353 38.460 0.087 0.000 1.297 18 Y HN 0.248 nan 8.280 nan 0.000 0.484 19 K N 1.777 122.263 120.400 0.144 0.000 2.183 19 K HA 0.189 4.509 4.320 0.000 0.000 0.274 19 K C -0.951 175.627 176.600 -0.037 0.000 1.009 19 K CA -0.726 55.521 56.287 -0.067 0.000 0.888 19 K CB 1.253 33.706 32.500 -0.078 0.000 1.078 19 K HN 0.765 nan 8.250 nan 0.000 0.459 20 D N 0.455 120.765 120.400 -0.149 0.000 2.349 20 D HA -0.021 4.619 4.640 0.000 0.000 0.239 20 D C 0.654 176.908 176.300 -0.075 0.000 1.315 20 D CA 0.521 54.474 54.000 -0.079 0.000 0.937 20 D CB 0.762 41.515 40.800 -0.077 0.000 1.133 20 D HN 0.409 nan 8.370 nan 0.000 0.489 21 T N 0.139 114.657 114.554 -0.060 0.000 3.148 21 T HA 0.020 4.370 4.350 0.000 0.000 0.253 21 T C 0.579 175.179 174.700 -0.167 0.000 1.134 21 T CA 0.559 62.617 62.100 -0.070 0.000 1.051 21 T CB -0.088 68.766 68.868 -0.024 0.000 0.959 21 T HN 0.397 nan 8.240 nan 0.000 0.525 22 E N -0.017 119.988 120.200 -0.325 0.000 2.630 22 E HA 0.380 4.730 4.350 0.000 0.000 0.218 22 E C 1.316 177.545 176.600 -0.619 0.000 0.977 22 E CA -0.067 56.022 56.400 -0.519 0.000 1.038 22 E CB 0.887 30.099 29.700 -0.813 0.000 1.051 22 E HN 0.351 nan 8.360 nan 0.000 0.487 23 G N 1.146 109.694 108.800 -0.420 0.000 2.175 23 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 23 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 23 G C -0.287 174.429 174.900 -0.307 0.000 0.982 23 G CA -0.251 44.651 45.100 -0.330 0.000 0.641 23 G HN 0.165 nan 8.290 nan 0.000 0.527 24 Y N 0.499 120.647 120.300 -0.253 0.000 2.377 24 Y HA 0.567 5.117 4.550 0.000 0.000 0.330 24 Y C 0.923 176.622 175.900 -0.335 0.000 1.108 24 Y CA -1.803 56.136 58.100 -0.269 0.000 1.308 24 Y CB 0.010 38.381 38.460 -0.148 0.000 1.216 24 Y HN 0.178 nan 8.280 nan 0.000 0.518 25 Y N 1.711 122.045 120.300 0.056 0.000 2.610 25 Y HA 0.267 4.817 4.550 0.000 0.000 0.332 25 Y C 0.790 176.613 175.900 -0.128 0.000 1.201 25 Y CA 0.247 58.316 58.100 -0.052 0.000 1.465 25 Y CB 0.402 38.851 38.460 -0.018 0.000 1.283 25 Y HN 0.544 nan 8.280 nan 0.000 0.563 26 T N 4.125 118.591 114.554 -0.147 0.000 2.816 26 T HA 0.709 5.059 4.350 0.000 0.000 0.299 26 T C -1.225 173.347 174.700 -0.215 0.000 1.230 26 T CA -0.709 61.221 62.100 -0.282 0.000 1.007 26 T CB 2.059 70.579 68.868 -0.579 0.000 1.289 26 T HN 0.540 nan 8.240 nan 0.000 0.508 27 I N -0.247 120.372 120.570 0.082 0.000 3.229 27 I HA 0.585 4.755 4.170 0.000 0.000 0.313 27 I C 0.092 176.412 176.117 0.337 0.000 1.317 27 I CA -0.000 61.482 61.300 0.304 0.000 0.940 27 I CB 1.486 39.604 38.000 0.196 0.000 1.315 27 I HN 1.021 nan 8.210 nan 0.000 0.484 28 A N 2.442 125.413 122.820 0.252 0.000 5.369 28 A HA -0.172 4.148 4.320 0.000 0.000 0.298 28 A C 0.329 178.007 177.584 0.157 0.000 2.000 28 A CA 0.816 52.944 52.037 0.152 0.000 0.716 28 A CB -2.063 17.015 19.000 0.131 0.000 1.248 28 A HN 2.022 nan 8.150 nan 0.000 0.365 29 A N -0.858 122.055 122.820 0.155 0.000 2.838 29 A HA 0.756 5.076 4.320 0.000 0.000 0.337 29 A C 1.136 178.955 177.584 0.391 0.000 1.383 29 A CA 1.275 53.406 52.037 0.156 0.000 0.985 29 A CB -1.041 17.888 19.000 -0.118 0.000 1.157 29 A HN 2.649 nan 8.150 nan 0.000 0.497 30 A N 1.203 124.251 122.820 0.380 0.000 2.791 30 A HA -0.231 4.089 4.320 0.000 0.000 0.292 30 A C 0.159 177.862 177.584 0.200 0.000 1.487 30 A CA 1.440 53.665 52.037 0.314 0.000 0.760 30 A CB -2.664 16.527 19.000 0.319 0.000 1.031 30 A HN 1.478 nan 8.150 nan 0.000 0.503 31 H N -0.704 118.444 119.070 0.130 0.000 2.820 31 H HA 0.525 5.081 4.556 0.000 0.000 0.278 31 H C 0.227 175.567 175.328 0.019 0.000 1.142 31 H CA -0.372 55.716 56.048 0.066 0.000 1.346 31 H CB 0.400 30.223 29.762 0.102 0.000 1.438 31 H HN 0.670 nan 8.280 nan 0.000 0.473 32 L N 5.453 126.539 121.223 -0.228 0.000 2.540 32 L HA 0.011 4.351 4.340 0.000 0.000 0.276 32 L C -0.267 176.526 176.870 -0.128 0.000 1.212 32 L CA 0.685 55.428 54.840 -0.162 0.000 0.893 32 L CB 0.200 42.145 42.059 -0.191 0.000 1.138 32 L HN 0.868 nan 8.230 nan 0.000 0.491 33 L N 2.851 124.062 121.223 -0.020 0.000 2.433 33 L HA 0.298 4.638 4.340 0.000 0.000 0.200 33 L C 0.741 177.611 176.870 -0.001 0.000 1.059 33 L CA 0.555 55.414 54.840 0.031 0.000 0.835 33 L CB 0.159 42.268 42.059 0.084 0.000 1.076 33 L HN 0.767 nan 8.230 nan 0.000 0.481 34 T N -1.639 112.919 114.554 0.006 0.000 2.840 34 T HA 0.252 4.602 4.350 0.000 0.000 0.317 34 T C -0.415 174.234 174.700 -0.085 0.000 1.401 34 T CA -0.582 61.506 62.100 -0.021 0.000 1.028 34 T CB 1.814 70.713 68.868 0.051 0.000 1.317 34 T HN -0.024 nan 8.240 nan 0.000 0.495 35 K N 1.022 121.317 120.400 -0.175 0.000 2.367 35 K HA 0.211 4.531 4.320 0.000 0.000 0.194 35 K C 0.920 177.499 176.600 -0.035 0.000 1.027 35 K CA -0.083 56.018 56.287 -0.309 0.000 1.075 35 K CB 0.441 32.653 32.500 -0.480 0.000 0.845 35 K HN 0.603 nan 8.250 nan 0.000 0.529 36 S N 0.925 116.644 115.700 0.032 0.000 2.617 36 S HA 0.204 4.674 4.470 0.000 0.000 0.269 36 S C -2.020 172.677 174.600 0.161 0.000 1.292 36 S CA -1.180 57.069 58.200 0.081 0.000 1.010 36 S CB 1.171 64.410 63.200 0.064 0.000 0.944 36 S HN -0.183 nan 8.310 nan 0.000 0.536 37 P HA 0.121 nan 4.420 nan 0.000 0.233 37 P C 0.134 177.612 177.300 0.297 0.000 1.167 37 P CA 0.348 63.556 63.100 0.181 0.000 0.770 37 P CB 0.059 31.820 31.700 0.102 0.000 0.837 38 S N -0.049 115.778 115.700 0.212 0.000 2.481 38 S HA 0.163 4.633 4.470 0.000 0.000 0.276 38 S C 1.150 175.751 174.600 0.002 0.000 1.247 38 S CA -0.521 57.748 58.200 0.115 0.000 1.053 38 S CB -0.271 62.960 63.200 0.053 0.000 0.925 38 S HN -0.014 nan 8.310 nan 0.000 0.491 39 L N 5.104 126.232 121.223 -0.158 0.000 2.093 39 L HA -0.098 4.242 4.340 0.000 0.000 0.208 39 L C 1.833 178.540 176.870 -0.272 0.000 1.085 39 L CA 1.047 55.592 54.840 -0.491 0.000 0.755 39 L CB -0.382 41.466 42.059 -0.352 0.000 0.904 39 L HN 0.646 nan 8.230 nan 0.000 0.435 40 N N 0.468 119.089 118.700 -0.132 0.000 2.104 40 N HA -0.193 4.547 4.740 0.000 0.000 0.190 40 N C 1.767 177.237 175.510 -0.068 0.000 1.024 40 N CA 1.609 54.610 53.050 -0.081 0.000 0.853 40 N CB -0.330 38.132 38.487 -0.043 0.000 1.008 40 N HN 0.390 nan 8.380 nan 0.000 0.424 41 A N 0.642 123.431 122.820 -0.050 0.000 1.972 41 A HA 0.067 4.387 4.320 0.000 0.000 0.219 41 A C 2.339 179.904 177.584 -0.032 0.000 1.169 41 A CA 1.785 53.809 52.037 -0.023 0.000 0.635 41 A CB -0.685 18.320 19.000 0.008 0.000 0.810 41 A HN 0.329 nan 8.150 nan 0.000 0.446 42 A N 0.080 122.852 122.820 -0.081 0.000 1.841 42 A HA -0.143 4.177 4.320 0.000 0.000 0.214 42 A C 2.102 179.646 177.584 -0.067 0.000 1.195 42 A CA 1.737 53.726 52.037 -0.081 0.000 0.611 42 A CB -0.495 18.348 19.000 -0.263 0.000 0.835 42 A HN 0.500 nan 8.150 nan 0.000 0.443 43 K N -0.191 120.148 120.400 -0.102 0.000 2.103 43 K HA -0.152 4.168 4.320 0.000 0.000 0.207 43 K C 2.464 179.046 176.600 -0.030 0.000 1.048 43 K CA 1.526 57.776 56.287 -0.062 0.000 0.930 43 K CB -0.242 32.216 32.500 -0.071 0.000 0.716 43 K HN 0.502 nan 8.250 nan 0.000 0.444 44 S N 1.032 116.714 115.700 -0.029 0.000 2.368 44 S HA -0.152 4.318 4.470 0.000 0.000 0.225 44 S C 1.831 176.430 174.600 -0.002 0.000 1.030 44 S CA 1.162 59.354 58.200 -0.014 0.000 0.999 44 S CB -0.074 63.118 63.200 -0.014 0.000 0.844 44 S HN 0.188 nan 8.310 nan 0.000 0.459 45 E N 0.732 120.933 120.200 0.003 0.000 2.204 45 E HA -0.051 4.299 4.350 0.000 0.000 0.194 45 E C 1.989 178.608 176.600 0.033 0.000 0.989 45 E CA 0.561 56.972 56.400 0.019 0.000 0.824 45 E CB -0.483 29.231 29.700 0.022 0.000 0.756 45 E HN 0.485 nan 8.360 nan 0.000 0.477 46 L N 1.775 123.014 121.223 0.027 0.000 2.027 46 L HA -0.143 4.197 4.340 0.000 0.000 0.206 46 L C 1.431 178.312 176.870 0.019 0.000 1.074 46 L CA 1.876 56.735 54.840 0.033 0.000 0.745 46 L CB -0.500 41.574 42.059 0.026 0.000 0.898 46 L HN -0.113 nan 8.230 nan 0.000 0.433 47 D N -0.174 120.232 120.400 0.009 0.000 2.149 47 D HA -0.198 4.442 4.640 0.000 0.000 0.198 47 D C 2.121 178.426 176.300 0.008 0.000 0.990 47 D CA 1.261 55.265 54.000 0.006 0.000 0.839 47 D CB -0.101 40.699 40.800 0.000 0.000 0.948 47 D HN 0.404 nan 8.370 nan 0.000 0.460 48 K N 0.250 120.657 120.400 0.012 0.000 2.211 48 K HA 0.031 4.352 4.320 0.000 0.000 0.203 48 K C 1.987 178.597 176.600 0.017 0.000 1.050 48 K CA 0.948 57.242 56.287 0.013 0.000 0.945 48 K CB 0.088 32.597 32.500 0.014 0.000 0.732 48 K HN 0.052 nan 8.250 nan 0.000 0.451 49 A N 1.000 123.834 122.820 0.022 0.000 1.935 49 A HA -0.041 4.279 4.320 0.000 0.000 0.214 49 A C 1.941 179.529 177.584 0.007 0.000 1.178 49 A CA 0.776 52.826 52.037 0.021 0.000 0.640 49 A CB -0.083 18.936 19.000 0.031 0.000 0.825 49 A HN 0.029 nan 8.150 nan 0.000 0.447 50 I N -1.240 119.333 120.570 0.005 0.000 2.339 50 I HA 0.087 4.257 4.170 0.000 0.000 0.245 50 I C 1.937 178.056 176.117 0.003 0.000 1.096 50 I CA 1.800 63.101 61.300 0.002 0.000 1.408 50 I CB -1.567 36.435 38.000 0.002 0.000 1.092 50 I HN 0.541 nan 8.210 nan 0.000 0.423 51 G N 1.843 110.646 108.800 0.004 0.000 2.143 51 G HA2 -0.186 3.774 3.960 0.000 0.000 0.175 51 G HA3 -0.186 3.774 3.960 0.000 0.000 0.175 51 G C 0.365 175.266 174.900 0.002 0.000 1.004 51 G CA 0.218 45.320 45.100 0.004 0.000 0.671 51 G HN 0.588 nan 8.290 nan 0.000 0.512 52 R N -1.770 118.731 120.500 0.002 0.000 2.781 52 R HA 0.616 4.957 4.340 0.000 0.000 0.268 52 R C -0.820 175.480 176.300 0.000 0.000 1.047 52 R CA -0.729 55.372 56.100 0.001 0.000 0.925 52 R CB 0.121 30.422 30.300 0.001 0.000 1.246 52 R HN 0.133 nan 8.270 nan 0.000 0.456 53 N N 0.520 119.220 118.700 -0.001 0.000 2.663 53 N HA 0.035 4.775 4.740 0.000 0.000 0.250 53 N C 0.505 176.014 175.510 -0.002 0.000 1.129 53 N CA 0.035 53.084 53.050 -0.002 0.000 0.995 53 N CB 1.125 39.610 38.487 -0.003 0.000 1.324 53 N HN 0.688 nan 8.380 nan 0.000 0.512 54 T N 0.654 115.208 114.554 -0.001 0.000 2.951 54 T HA -0.080 4.270 4.350 0.000 0.000 0.268 54 T C 1.029 175.729 174.700 -0.001 0.000 1.073 54 T CA 0.750 62.851 62.100 0.002 0.000 1.134 54 T CB -0.379 68.492 68.868 0.005 0.000 0.884 54 T HN 0.576 nan 8.240 nan 0.000 0.479 55 N N 0.800 119.496 118.700 -0.006 0.000 2.714 55 N HA -0.176 4.564 4.740 0.000 0.000 0.250 55 N C 0.912 176.415 175.510 -0.011 0.000 1.117 55 N CA 1.575 54.618 53.050 -0.011 0.000 0.719 55 N CB -1.520 36.962 38.487 -0.007 0.000 1.081 55 N HN 1.198 nan 8.380 nan 0.000 0.557 56 G N -3.074 105.722 108.800 -0.007 0.000 2.157 56 G HA2 -0.172 3.788 3.960 0.000 0.000 0.239 56 G HA3 -0.172 3.788 3.960 0.000 0.000 0.239 56 G C -0.234 174.678 174.900 0.022 0.000 0.982 56 G CA 0.167 45.267 45.100 0.001 0.000 0.650 56 G HN 0.971 nan 8.290 nan 0.000 0.527 57 V N 1.783 121.708 119.914 0.018 0.000 2.623 57 V HA 0.745 4.865 4.120 0.000 0.000 0.304 57 V C 0.365 176.471 176.094 0.020 0.000 1.054 57 V CA -0.494 61.821 62.300 0.024 0.000 0.882 57 V CB 1.762 33.596 31.823 0.017 0.000 1.002 57 V HN 0.745 nan 8.190 nan 0.000 0.424 58 I N 1.067 121.652 120.570 0.024 0.000 3.067 58 I HA 0.882 5.052 4.170 0.000 0.000 0.312 58 I C 0.477 176.603 176.117 0.016 0.000 1.073 58 I CA -0.628 60.683 61.300 0.019 0.000 1.016 58 I CB 2.448 40.460 38.000 0.021 0.000 1.227 58 I HN 0.648 nan 8.210 nan 0.000 0.456 59 T N -0.810 113.751 114.554 0.012 0.000 2.816 59 T HA 0.230 4.580 4.350 0.000 0.000 0.282 59 T C 0.843 175.551 174.700 0.013 0.000 0.993 59 T CA -0.346 61.760 62.100 0.010 0.000 0.994 59 T CB 1.489 70.362 68.868 0.007 0.000 1.025 59 T HN 0.913 nan 8.240 nan 0.000 0.529 60 K N 0.262 120.668 120.400 0.010 0.000 2.026 60 K HA -0.173 4.147 4.320 0.000 0.000 0.208 60 K C 1.493 178.107 176.600 0.022 0.000 1.048 60 K CA 2.043 58.338 56.287 0.014 0.000 0.929 60 K CB -0.497 32.007 32.500 0.007 0.000 0.713 60 K HN 0.666 nan 8.250 nan 0.000 0.439 61 D N 0.679 121.088 120.400 0.015 0.000 2.123 61 D HA -0.153 4.487 4.640 0.000 0.000 0.196 61 D C 1.681 177.995 176.300 0.023 0.000 0.992 61 D CA 1.442 55.451 54.000 0.016 0.000 0.833 61 D CB -0.023 40.780 40.800 0.005 0.000 0.954 61 D HN 0.416 nan 8.370 nan 0.000 0.455 62 E N 0.397 120.608 120.200 0.019 0.000 2.072 62 E HA -0.063 4.287 4.350 0.000 0.000 0.191 62 E C 2.144 178.760 176.600 0.026 0.000 0.985 62 E CA 0.916 57.326 56.400 0.016 0.000 0.801 62 E CB -0.102 29.604 29.700 0.009 0.000 0.750 62 E HN 0.240 nan 8.360 nan 0.000 0.452 63 A N 1.649 124.490 122.820 0.035 0.000 1.902 63 A HA -0.238 4.082 4.320 0.000 0.000 0.217 63 A C 1.904 179.556 177.584 0.113 0.000 1.181 63 A CA 1.468 53.536 52.037 0.052 0.000 0.623 63 A CB -0.394 18.630 19.000 0.039 0.000 0.818 63 A HN 0.159 nan 8.150 nan 0.000 0.443 64 E N -0.647 119.627 120.200 0.123 0.000 2.274 64 E HA -0.133 4.217 4.350 0.000 0.000 0.194 64 E C 1.964 178.670 176.600 0.176 0.000 0.996 64 E CA 0.874 57.401 56.400 0.211 0.000 0.840 64 E CB -0.055 29.730 29.700 0.141 0.000 0.772 64 E HN 0.648 nan 8.360 nan 0.000 0.491 65 K N 1.170 121.628 120.400 0.096 0.000 2.062 65 K HA -0.085 4.235 4.320 0.000 0.000 0.205 65 K C 2.128 178.776 176.600 0.081 0.000 1.051 65 K CA 0.597 56.922 56.287 0.064 0.000 0.941 65 K CB 0.063 32.580 32.500 0.029 0.000 0.719 65 K HN 0.090 nan 8.250 nan 0.000 0.440 66 L N 0.439 121.698 121.223 0.061 0.000 2.042 66 L HA -0.198 4.142 4.340 0.000 0.000 0.210 66 L C 2.520 179.506 176.870 0.194 0.000 1.076 66 L CA 1.124 55.962 54.840 -0.002 0.000 0.749 66 L CB -0.569 41.384 42.059 -0.177 0.000 0.893 66 L HN 0.213 nan 8.230 nan 0.000 0.432 67 F N 1.608 121.621 119.950 0.105 0.000 2.069 67 F HA -0.234 4.293 4.527 0.000 0.000 0.298 67 F C 2.223 178.189 175.800 0.278 0.000 1.113 67 F CA 1.820 59.955 58.000 0.224 0.000 1.214 67 F CB -0.688 38.432 39.000 0.200 0.000 0.978 67 F HN 0.074 nan 8.300 nan 0.000 0.474 68 N N 0.121 118.912 118.700 0.153 0.000 2.104 68 N HA -0.208 4.532 4.740 0.000 0.000 0.190 68 N C 1.837 177.413 175.510 0.109 0.000 1.024 68 N CA 1.761 54.869 53.050 0.096 0.000 0.853 68 N CB -0.294 38.230 38.487 0.062 0.000 1.008 68 N HN 0.467 nan 8.380 nan 0.000 0.424 69 Q N -0.095 119.776 119.800 0.117 0.000 2.050 69 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 69 Q C 1.024 177.098 176.000 0.123 0.000 0.980 69 Q CA 1.227 57.092 55.803 0.103 0.000 0.840 69 Q CB -0.002 28.791 28.738 0.092 0.000 0.898 69 Q HN 0.430 nan 8.270 nan 0.000 0.424 70 D N -0.046 120.469 120.400 0.193 0.000 2.178 70 D HA -0.112 4.528 4.640 0.000 0.000 0.201 70 D C 1.921 178.348 176.300 0.211 0.000 0.980 70 D CA 0.841 54.951 54.000 0.183 0.000 0.842 70 D CB -0.040 40.909 40.800 0.248 0.000 0.948 70 D HN 0.063 nan 8.370 nan 0.000 0.472 71 V N 0.937 120.984 119.914 0.220 0.000 2.515 71 V HA -0.201 3.919 4.120 0.000 0.000 0.250 71 V C 1.885 178.000 176.094 0.034 0.000 1.058 71 V CA 1.542 63.897 62.300 0.092 0.000 1.064 71 V CB -0.342 31.294 31.823 -0.311 0.000 0.675 71 V HN 0.018 nan 8.190 nan 0.000 0.461 72 D N -0.015 120.413 120.400 0.048 0.000 2.144 72 D HA -0.055 4.585 4.640 0.000 0.000 0.200 72 D C 2.163 178.475 176.300 0.020 0.000 0.978 72 D CA 1.268 55.289 54.000 0.035 0.000 0.833 72 D CB -0.105 40.725 40.800 0.050 0.000 0.961 72 D HN 0.391 nan 8.370 nan 0.000 0.470 73 A N 0.449 123.287 122.820 0.029 0.000 1.898 73 A HA 0.030 4.350 4.320 0.000 0.000 0.216 73 A C 2.269 179.847 177.584 -0.009 0.000 1.181 73 A CA 1.854 53.894 52.037 0.005 0.000 0.620 73 A CB -0.854 18.146 19.000 -0.000 0.000 0.819 73 A HN 0.241 nan 8.150 nan 0.000 0.442 74 A N -0.505 122.325 122.820 0.017 0.000 1.902 74 A HA -0.025 4.295 4.320 0.000 0.000 0.217 74 A C 2.203 179.773 177.584 -0.024 0.000 1.181 74 A CA 1.863 53.916 52.037 0.027 0.000 0.623 74 A CB -0.903 18.185 19.000 0.146 0.000 0.818 74 A HN 0.403 nan 8.150 nan 0.000 0.443 75 V N -0.539 119.352 119.914 -0.039 0.000 2.427 75 V HA -0.194 3.927 4.120 0.000 0.000 0.248 75 V C 2.644 178.653 176.094 -0.142 0.000 1.051 75 V CA 2.220 64.451 62.300 -0.114 0.000 1.048 75 V CB -0.765 31.015 31.823 -0.073 0.000 0.666 75 V HN 0.492 nan 8.190 nan 0.000 0.456 76 R N 0.816 121.269 120.500 -0.078 0.000 2.075 76 R HA -0.046 4.294 4.340 0.000 0.000 0.232 76 R C 2.377 178.630 176.300 -0.078 0.000 1.126 76 R CA 1.491 57.549 56.100 -0.070 0.000 0.963 76 R CB -1.231 29.047 30.300 -0.037 0.000 0.858 76 R HN 0.506 nan 8.270 nan 0.000 0.435 77 G N 0.209 108.970 108.800 -0.066 0.000 2.442 77 G HA2 -0.245 3.715 3.960 0.000 0.000 0.219 77 G HA3 -0.245 3.715 3.960 0.000 0.000 0.219 77 G C 1.438 176.292 174.900 -0.076 0.000 1.141 77 G CA 1.003 46.069 45.100 -0.057 0.000 0.763 77 G HN 0.283 nan 8.290 nan 0.000 0.554 78 I N 0.205 120.700 120.570 -0.125 0.000 2.163 78 I HA -0.083 4.087 4.170 0.000 0.000 0.240 78 I C 2.618 178.631 176.117 -0.172 0.000 1.081 78 I CA 0.690 61.890 61.300 -0.167 0.000 1.353 78 I CB -0.176 37.633 38.000 -0.320 0.000 1.054 78 I HN 0.110 nan 8.210 nan 0.000 0.407 79 L N 0.662 121.760 121.223 -0.209 0.000 2.191 79 L HA -0.156 4.184 4.340 0.000 0.000 0.212 79 L C 2.489 179.317 176.870 -0.070 0.000 1.103 79 L CA 1.075 55.830 54.840 -0.141 0.000 0.769 79 L CB -0.574 41.405 42.059 -0.133 0.000 0.908 79 L HN 0.363 nan 8.230 nan 0.000 0.438 80 R N -0.581 119.882 120.500 -0.062 0.000 2.317 80 R HA 0.058 4.399 4.340 0.000 0.000 0.208 80 R C 0.626 176.910 176.300 -0.027 0.000 0.914 80 R CA -0.013 56.065 56.100 -0.036 0.000 1.060 80 R CB -0.084 30.197 30.300 -0.032 0.000 1.015 80 R HN 0.164 nan 8.270 nan 0.000 0.498 81 N N 0.640 119.321 118.700 -0.031 0.000 2.419 81 N HA 0.161 4.901 4.740 0.000 0.000 0.277 81 N C 0.252 175.758 175.510 -0.007 0.000 1.006 81 N CA 0.172 53.212 53.050 -0.017 0.000 0.923 81 N CB 1.931 40.408 38.487 -0.016 0.000 1.140 81 N HN 0.229 nan 8.380 nan 0.000 0.488 82 A N 4.162 126.981 122.820 -0.001 0.000 2.019 82 A HA -0.103 4.217 4.320 0.000 0.000 0.219 82 A C 1.820 179.411 177.584 0.011 0.000 1.164 82 A CA 1.355 53.395 52.037 0.005 0.000 0.644 82 A CB 0.020 19.022 19.000 0.004 0.000 0.805 82 A HN 0.753 nan 8.150 nan 0.000 0.449 83 K N -0.829 119.579 120.400 0.013 0.000 2.242 83 K HA 0.255 4.575 4.320 0.000 0.000 0.200 83 K C 1.699 178.316 176.600 0.029 0.000 1.050 83 K CA 0.476 56.775 56.287 0.020 0.000 0.981 83 K CB -0.090 32.423 32.500 0.021 0.000 0.795 83 K HN 0.412 nan 8.250 nan 0.000 0.477 84 L N 0.983 122.222 121.223 0.027 0.000 2.068 84 L HA -0.090 4.250 4.340 0.000 0.000 0.204 84 L C 2.440 179.352 176.870 0.070 0.000 1.076 84 L CA 0.894 55.759 54.840 0.042 0.000 0.753 84 L CB -0.448 41.620 42.059 0.016 0.000 0.910 84 L HN 0.042 nan 8.230 nan 0.000 0.439 85 K N 1.232 121.654 120.400 0.036 0.000 2.032 85 K HA -0.187 4.133 4.320 0.000 0.000 0.218 85 K C -0.596 176.072 176.600 0.113 0.000 1.054 85 K CA 2.121 58.441 56.287 0.056 0.000 0.941 85 K CB -1.488 31.024 32.500 0.019 0.000 0.720 85 K HN 0.153 nan 8.250 nan 0.000 0.449 86 P HA -0.113 nan 4.420 nan 0.000 0.220 86 P C 1.291 178.642 177.300 0.085 0.000 1.148 86 P CA 1.113 64.255 63.100 0.071 0.000 0.803 86 P CB 0.037 31.762 31.700 0.042 0.000 0.782 87 V N -1.003 118.970 119.914 0.099 0.000 2.346 87 V HA -0.214 3.906 4.120 0.000 0.000 0.244 87 V C 2.626 178.808 176.094 0.146 0.000 1.037 87 V CA 1.447 63.807 62.300 0.100 0.000 1.029 87 V CB -1.550 30.324 31.823 0.085 0.000 0.663 87 V HN -0.037 nan 8.190 nan 0.000 0.454 88 Y N 1.492 121.820 120.300 0.048 0.000 2.145 88 Y HA -0.258 4.292 4.550 0.000 0.000 0.286 88 Y C 2.424 178.351 175.900 0.046 0.000 1.145 88 Y CA 2.050 60.181 58.100 0.051 0.000 1.148 88 Y CB -0.268 38.214 38.460 0.036 0.000 0.981 88 Y HN 0.293 nan 8.280 nan 0.000 0.507 89 D N -0.670 119.853 120.400 0.205 0.000 2.182 89 D HA -0.177 4.463 4.640 0.000 0.000 0.201 89 D C 2.303 178.621 176.300 0.031 0.000 0.986 89 D CA 1.744 55.809 54.000 0.109 0.000 0.847 89 D CB -0.397 40.468 40.800 0.108 0.000 0.942 89 D HN 0.508 nan 8.370 nan 0.000 0.467 90 S N -0.579 115.146 115.700 0.042 0.000 2.527 90 S HA 0.048 4.518 4.470 0.000 0.000 0.222 90 S C 1.062 175.692 174.600 0.050 0.000 0.985 90 S CA -0.192 58.034 58.200 0.044 0.000 0.921 90 S CB -0.054 63.179 63.200 0.056 0.000 0.772 90 S HN 0.084 nan 8.310 nan 0.000 0.529 91 L N 2.628 123.852 121.223 0.002 0.000 2.399 91 L HA 0.426 4.766 4.340 0.000 0.000 0.266 91 L C 0.257 177.070 176.870 -0.096 0.000 1.114 91 L CA -0.935 53.901 54.840 -0.006 0.000 0.804 91 L CB 0.565 42.608 42.059 -0.027 0.000 1.146 91 L HN 0.322 nan 8.230 nan 0.000 0.451 92 D N 0.601 120.944 120.400 -0.096 0.000 2.414 92 D HA 0.249 4.889 4.640 0.000 0.000 0.251 92 D C 0.891 177.085 176.300 -0.176 0.000 1.252 92 D CA -0.133 53.794 54.000 -0.121 0.000 0.999 92 D CB 0.822 41.545 40.800 -0.128 0.000 1.093 92 D HN 0.532 nan 8.370 nan 0.000 0.515 93 A N -0.082 122.653 122.820 -0.142 0.000 1.933 93 A HA -0.104 4.216 4.320 0.000 0.000 0.218 93 A C 2.116 179.594 177.584 -0.177 0.000 1.175 93 A CA 1.399 53.360 52.037 -0.126 0.000 0.628 93 A CB -0.984 17.993 19.000 -0.037 0.000 0.814 93 A HN 0.416 nan 8.150 nan 0.000 0.444 94 V N -0.110 119.635 119.914 -0.281 0.000 2.323 94 V HA -0.213 3.907 4.120 0.000 0.000 0.244 94 V C 2.549 178.295 176.094 -0.581 0.000 1.041 94 V CA 2.010 63.967 62.300 -0.572 0.000 1.025 94 V CB -0.830 30.544 31.823 -0.749 0.000 0.656 94 V HN 0.505 nan 8.190 nan 0.000 0.451 95 R N -0.098 120.143 120.500 -0.432 0.000 2.115 95 R HA -0.075 4.265 4.340 0.000 0.000 0.230 95 R C 2.525 178.675 176.300 -0.251 0.000 1.111 95 R CA 1.096 56.985 56.100 -0.352 0.000 0.976 95 R CB -0.329 29.851 30.300 -0.200 0.000 0.870 95 R HN 0.469 nan 8.270 nan 0.000 0.445 96 R N 0.415 120.774 120.500 -0.235 0.000 2.105 96 R HA -0.102 4.238 4.340 0.000 0.000 0.239 96 R C 2.273 178.508 176.300 -0.107 0.000 1.135 96 R CA 1.432 57.401 56.100 -0.218 0.000 0.967 96 R CB -0.313 29.736 30.300 -0.419 0.000 0.861 96 R HN 0.200 nan 8.270 nan 0.000 0.442 97 A N 0.864 123.576 122.820 -0.181 0.000 1.969 97 A HA -0.065 4.256 4.320 0.000 0.000 0.218 97 A C 2.274 179.736 177.584 -0.202 0.000 1.169 97 A CA 1.542 53.501 52.037 -0.130 0.000 0.635 97 A CB -0.422 18.549 19.000 -0.050 0.000 0.810 97 A HN 0.397 nan 8.150 nan 0.000 0.445 98 A N -0.835 121.747 122.820 -0.397 0.000 1.968 98 A HA 0.097 4.417 4.320 0.000 0.000 0.217 98 A C 2.035 179.411 177.584 -0.347 0.000 1.169 98 A CA 1.484 53.164 52.037 -0.595 0.000 0.638 98 A CB -0.415 17.742 19.000 -1.405 0.000 0.812 98 A HN 0.518 nan 8.150 nan 0.000 0.446 99 L N -0.057 121.120 121.223 -0.076 0.000 2.072 99 L HA 0.012 4.352 4.340 0.000 0.000 0.205 99 L C 2.161 179.099 176.870 0.114 0.000 1.079 99 L CA 1.467 56.429 54.840 0.204 0.000 0.752 99 L CB -0.432 41.813 42.059 0.311 0.000 0.906 99 L HN 0.417 nan 8.230 nan 0.000 0.436 100 I N -0.298 120.328 120.570 0.093 0.000 2.226 100 I HA -0.302 3.868 4.170 0.000 0.000 0.245 100 I C 2.355 178.516 176.117 0.074 0.000 1.100 100 I CA 1.341 62.689 61.300 0.079 0.000 1.374 100 I CB -0.564 37.463 38.000 0.046 0.000 1.057 100 I HN 0.429 nan 8.210 nan 0.000 0.413 101 N N 1.370 120.079 118.700 0.015 0.000 2.104 101 N HA -0.202 4.539 4.740 0.000 0.000 0.190 101 N C 1.939 177.527 175.510 0.129 0.000 1.024 101 N CA 1.793 54.865 53.050 0.036 0.000 0.853 101 N CB -0.082 38.405 38.487 -0.000 0.000 1.008 101 N HN 0.294 nan 8.380 nan 0.000 0.424 102 M N -0.118 119.521 119.600 0.064 0.000 2.099 102 M HA -0.122 4.358 4.480 0.000 0.000 0.262 102 M C 2.256 178.562 176.300 0.009 0.000 1.067 102 M CA 1.057 56.338 55.300 -0.033 0.000 1.124 102 M CB -0.191 32.274 32.600 -0.226 0.000 1.353 102 M HN -0.067 nan 8.290 nan 0.000 0.410 103 V N 0.059 119.997 119.914 0.041 0.000 2.332 103 V HA -0.294 3.826 4.120 0.000 0.000 0.248 103 V C 2.147 178.307 176.094 0.111 0.000 1.055 103 V CA 2.021 64.352 62.300 0.051 0.000 1.038 103 V CB -0.822 31.027 31.823 0.043 0.000 0.651 103 V HN 0.390 nan 8.190 nan 0.000 0.450 104 F N 0.575 120.536 119.950 0.018 0.000 2.161 104 F HA -0.243 4.284 4.527 0.000 0.000 0.300 104 F C 2.545 178.392 175.800 0.078 0.000 1.089 104 F CA 2.385 60.416 58.000 0.052 0.000 1.282 104 F CB -0.211 38.831 39.000 0.069 0.000 1.010 104 F HN 0.169 nan 8.300 nan 0.000 0.485 105 Q N -0.515 119.506 119.800 0.368 0.000 2.096 105 Q HA -0.104 4.236 4.340 0.000 0.000 0.197 105 Q C 1.849 177.942 176.000 0.156 0.000 0.964 105 Q CA 1.513 57.493 55.803 0.296 0.000 0.838 105 Q CB 0.032 28.966 28.738 0.328 0.000 0.906 105 Q HN 0.484 nan 8.270 nan 0.000 0.444 106 M N -0.904 118.752 119.600 0.093 0.000 2.421 106 M HA 0.284 4.764 4.480 0.000 0.000 0.258 106 M C 0.356 176.677 176.300 0.035 0.000 1.122 106 M CA 0.499 55.838 55.300 0.065 0.000 1.078 106 M CB 1.774 34.399 32.600 0.043 0.000 1.380 106 M HN 0.256 nan 8.290 nan 0.000 0.499 107 G N 2.031 110.839 108.800 0.013 0.000 2.675 107 G HA2 -0.172 3.788 3.960 0.000 0.000 0.686 107 G HA3 -0.172 3.788 3.960 0.000 0.000 0.686 107 G C 0.181 175.084 174.900 0.004 0.000 1.215 107 G CA -0.087 45.010 45.100 -0.005 0.000 0.777 107 G HN 0.588 nan 8.290 nan 0.000 0.638 108 E N -0.366 119.831 120.200 -0.005 0.000 2.118 108 E HA -0.153 4.197 4.350 0.000 0.000 0.195 108 E C 2.127 178.736 176.600 0.014 0.000 0.992 108 E CA 2.144 58.544 56.400 -0.001 0.000 0.804 108 E CB -0.363 29.329 29.700 -0.013 0.000 0.741 108 E HN 0.508 nan 8.360 nan 0.000 0.458 109 T N 0.599 115.161 114.554 0.013 0.000 2.701 109 T HA -0.085 4.265 4.350 0.000 0.000 0.263 109 T C 1.917 176.643 174.700 0.044 0.000 1.040 109 T CA 1.423 63.536 62.100 0.021 0.000 1.147 109 T CB -0.857 68.018 68.868 0.011 0.000 0.865 109 T HN 0.496 nan 8.240 nan 0.000 0.426 110 G N 1.357 110.189 108.800 0.053 0.000 2.491 110 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 110 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 110 G C 1.709 176.724 174.900 0.191 0.000 1.180 110 G CA 1.228 46.384 45.100 0.094 0.000 0.774 110 G HN 0.442 nan 8.290 nan 0.000 0.562 111 V N 1.622 121.620 119.914 0.140 0.000 2.407 111 V HA -0.109 4.011 4.120 0.000 0.000 0.248 111 V C 3.291 179.512 176.094 0.212 0.000 1.055 111 V CA 1.843 64.224 62.300 0.136 0.000 1.049 111 V CB -0.901 30.891 31.823 -0.052 0.000 0.662 111 V HN 0.492 nan 8.190 nan 0.000 0.455 112 A N 0.631 123.521 122.820 0.118 0.000 2.125 112 A HA -0.058 4.262 4.320 0.000 0.000 0.219 112 A C 2.283 179.928 177.584 0.101 0.000 1.156 112 A CA 1.583 53.673 52.037 0.087 0.000 0.671 112 A CB -0.870 18.156 19.000 0.044 0.000 0.794 112 A HN 0.557 nan 8.150 nan 0.000 0.459 113 G N -1.535 107.337 108.800 0.120 0.000 2.572 113 G HA2 0.069 4.029 3.960 0.000 0.000 0.216 113 G HA3 0.069 4.029 3.960 0.000 0.000 0.216 113 G C 0.428 175.317 174.900 -0.019 0.000 1.133 113 G CA 0.018 45.127 45.100 0.016 0.000 0.791 113 G HN 0.407 nan 8.290 nan 0.000 0.538 114 F N 2.795 122.723 119.950 -0.037 0.000 2.668 114 F HA 0.161 4.688 4.527 0.000 0.000 0.365 114 F C 2.262 178.038 175.800 -0.039 0.000 1.165 114 F CA 0.176 58.153 58.000 -0.038 0.000 1.344 114 F CB -0.473 38.488 39.000 -0.064 0.000 1.658 114 F HN 0.055 nan 8.300 nan 0.000 0.620 115 T N -3.135 111.470 114.554 0.084 0.000 2.759 115 T HA -0.223 4.127 4.350 0.000 0.000 0.269 115 T C 1.935 176.655 174.700 0.034 0.000 1.042 115 T CA 1.500 63.629 62.100 0.047 0.000 1.140 115 T CB -0.074 68.804 68.868 0.016 0.000 0.864 115 T HN 0.247 nan 8.240 nan 0.000 0.455 116 N N 1.574 120.294 118.700 0.034 0.000 2.109 116 N HA 0.032 4.773 4.740 0.000 0.000 0.188 116 N C 2.313 177.833 175.510 0.018 0.000 1.034 116 N CA 1.437 54.498 53.050 0.018 0.000 0.846 116 N CB -0.787 37.708 38.487 0.013 0.000 1.010 116 N HN 0.410 nan 8.380 nan 0.000 0.425 117 S N 1.349 117.084 115.700 0.059 0.000 2.383 117 S HA -0.014 4.457 4.470 0.000 0.000 0.229 117 S C 2.100 176.667 174.600 -0.055 0.000 1.030 117 S CA 0.666 58.878 58.200 0.020 0.000 1.002 117 S CB -0.275 62.977 63.200 0.088 0.000 0.829 117 S HN 0.243 nan 8.310 nan 0.000 0.467 118 L N 0.857 122.066 121.223 -0.023 0.000 2.056 118 L HA -0.066 4.274 4.340 0.000 0.000 0.207 118 L C 2.788 179.628 176.870 -0.050 0.000 1.078 118 L CA 1.233 56.043 54.840 -0.050 0.000 0.749 118 L CB -0.421 41.637 42.059 -0.003 0.000 0.901 118 L HN 0.259 nan 8.230 nan 0.000 0.433 119 R N 0.179 120.657 120.500 -0.036 0.000 2.096 119 R HA -0.159 4.181 4.340 0.000 0.000 0.235 119 R C 2.305 178.555 176.300 -0.082 0.000 1.127 119 R CA 1.344 57.416 56.100 -0.046 0.000 0.968 119 R CB -0.098 30.181 30.300 -0.034 0.000 0.861 119 R HN 0.307 nan 8.270 nan 0.000 0.440 120 M N 0.458 120.004 119.600 -0.089 0.000 2.086 120 M HA -0.193 4.287 4.480 0.000 0.000 0.261 120 M C 2.296 178.476 176.300 -0.199 0.000 1.067 120 M CA 1.661 56.882 55.300 -0.131 0.000 1.116 120 M CB -0.278 32.263 32.600 -0.098 0.000 1.348 120 M HN 0.199 nan 8.290 nan 0.000 0.407 121 L N -0.319 120.810 121.223 -0.156 0.000 2.079 121 L HA -0.250 4.091 4.340 0.000 0.000 0.210 121 L C 2.600 179.396 176.870 -0.123 0.000 1.081 121 L CA 1.388 56.159 54.840 -0.116 0.000 0.752 121 L CB -0.644 41.353 42.059 -0.103 0.000 0.896 121 L HN 0.438 nan 8.230 nan 0.000 0.433 122 Q N -0.002 119.739 119.800 -0.099 0.000 2.167 122 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 122 Q C 1.827 177.749 176.000 -0.131 0.000 0.970 122 Q CA 1.205 56.968 55.803 -0.068 0.000 0.855 122 Q CB 0.161 28.876 28.738 -0.038 0.000 0.911 122 Q HN 0.532 nan 8.270 nan 0.000 0.438 123 Q N -0.071 119.611 119.800 -0.196 0.000 2.365 123 Q HA 0.057 4.397 4.340 0.000 0.000 0.203 123 Q C -0.594 175.177 176.000 -0.381 0.000 0.929 123 Q CA 0.066 55.738 55.803 -0.219 0.000 0.948 123 Q CB 0.454 29.087 28.738 -0.175 0.000 1.043 123 Q HN 0.193 nan 8.270 nan 0.000 0.505 124 K N 0.588 120.601 120.400 -0.645 0.000 3.117 124 K HA -0.197 4.123 4.320 0.000 0.000 0.269 124 K C -0.683 175.070 176.600 -1.413 0.000 1.098 124 K CA 0.518 55.993 56.287 -1.354 0.000 0.785 124 K CB -1.115 30.979 32.500 -0.677 0.000 1.242 124 K HN 0.268 nan 8.250 nan 0.000 0.491 125 R N 0.209 120.154 120.500 -0.927 0.000 3.256 125 R HA 0.100 4.440 4.340 0.000 0.000 0.263 125 R C 0.636 176.733 176.300 -0.338 0.000 1.388 125 R CA -0.379 55.403 56.100 -0.531 0.000 1.580 125 R CB -0.092 30.039 30.300 -0.282 0.000 1.255 125 R HN 0.289 nan 8.270 nan 0.000 0.640 126 W N 0.783 122.077 121.300 -0.010 0.000 2.335 126 W HA -0.191 4.469 4.660 0.000 0.000 0.311 126 W C 1.403 177.928 176.519 0.010 0.000 1.213 126 W CA 0.366 57.713 57.345 0.004 0.000 1.274 126 W CB -0.102 29.372 29.460 0.023 0.000 1.148 126 W HN 0.338 nan 8.180 nan 0.000 0.498 127 D N 0.473 120.995 120.400 0.203 0.000 2.117 127 D HA -0.159 4.481 4.640 0.000 0.000 0.197 127 D C 1.767 178.107 176.300 0.066 0.000 0.987 127 D CA 1.666 55.738 54.000 0.120 0.000 0.829 127 D CB -0.458 40.392 40.800 0.083 0.000 0.961 127 D HN 0.319 nan 8.370 nan 0.000 0.460 128 E N 0.745 120.960 120.200 0.025 0.000 2.072 128 E HA -0.047 4.304 4.350 0.000 0.000 0.191 128 E C 2.135 178.743 176.600 0.015 0.000 0.985 128 E CA 0.988 57.390 56.400 0.003 0.000 0.801 128 E CB -0.108 29.573 29.700 -0.030 0.000 0.750 128 E HN 0.182 nan 8.360 nan 0.000 0.452 129 A N 1.356 124.185 122.820 0.014 0.000 1.908 129 A HA -0.203 4.118 4.320 0.000 0.000 0.218 129 A C 2.381 180.000 177.584 0.059 0.000 1.181 129 A CA 1.927 53.972 52.037 0.013 0.000 0.627 129 A CB -0.878 18.117 19.000 -0.008 0.000 0.818 129 A HN 0.305 nan 8.150 nan 0.000 0.445 130 A N -0.737 122.144 122.820 0.101 0.000 1.877 130 A HA -0.010 4.310 4.320 0.000 0.000 0.216 130 A C 2.249 179.874 177.584 0.068 0.000 1.186 130 A CA 1.825 53.935 52.037 0.121 0.000 0.620 130 A CB -0.966 18.114 19.000 0.134 0.000 0.822 130 A HN 0.410 nan 8.150 nan 0.000 0.443 131 V N 0.878 120.815 119.914 0.039 0.000 2.343 131 V HA -0.250 3.870 4.120 0.000 0.000 0.247 131 V C 2.370 178.465 176.094 0.002 0.000 1.051 131 V CA 2.059 64.360 62.300 0.001 0.000 1.036 131 V CB -0.887 30.937 31.823 0.001 0.000 0.654 131 V HN 0.607 nan 8.190 nan 0.000 0.451 132 N N -0.036 118.683 118.700 0.031 0.000 2.166 132 N HA -0.090 4.650 4.740 0.000 0.000 0.186 132 N C 1.814 177.388 175.510 0.107 0.000 1.019 132 N CA 1.303 54.385 53.050 0.052 0.000 0.856 132 N CB -0.058 38.461 38.487 0.053 0.000 0.993 132 N HN 0.401 nan 8.380 nan 0.000 0.426 133 L N 0.624 121.935 121.223 0.147 0.000 2.156 133 L HA -0.043 4.297 4.340 0.000 0.000 0.208 133 L C 2.415 179.402 176.870 0.196 0.000 1.095 133 L CA 0.587 55.600 54.840 0.287 0.000 0.770 133 L CB -0.377 41.892 42.059 0.350 0.000 0.914 133 L HN 0.088 nan 8.230 nan 0.000 0.439 134 A N 0.964 123.755 122.820 -0.047 0.000 2.125 134 A HA -0.178 4.142 4.320 0.000 0.000 0.219 134 A C 1.815 179.096 177.584 -0.507 0.000 1.156 134 A CA 1.387 53.116 52.037 -0.514 0.000 0.671 134 A CB -0.428 18.287 19.000 -0.476 0.000 0.794 134 A HN 0.544 nan 8.150 nan 0.000 0.459 135 K N 0.339 120.655 120.400 -0.140 0.000 2.681 135 K HA 0.245 4.565 4.320 0.000 0.000 0.211 135 K C 0.031 176.672 176.600 0.068 0.000 1.075 135 K CA 0.222 56.476 56.287 -0.056 0.000 1.141 135 K CB 0.117 32.596 32.500 -0.035 0.000 0.896 135 K HN 0.311 nan 8.250 nan 0.000 0.470 136 S N -0.134 115.673 115.700 0.178 0.000 2.730 136 S HA 0.308 4.779 4.470 0.000 0.000 0.284 136 S C 0.899 175.662 174.600 0.273 0.000 1.153 136 S CA -0.840 57.520 58.200 0.266 0.000 0.995 136 S CB 1.952 65.462 63.200 0.517 0.000 1.058 136 S HN 0.305 nan 8.310 nan 0.000 0.552 137 R N -0.208 120.436 120.500 0.240 0.000 2.115 137 R HA 0.046 4.386 4.340 0.000 0.000 0.226 137 R C 1.889 178.367 176.300 0.296 0.000 1.100 137 R CA 1.468 57.692 56.100 0.207 0.000 0.980 137 R CB -1.102 29.282 30.300 0.139 0.000 0.875 137 R HN 0.858 nan 8.270 nan 0.000 0.445 138 W N 0.132 121.561 121.300 0.215 0.000 2.333 138 W HA -0.281 4.379 4.660 0.000 0.000 0.316 138 W C 1.770 178.419 176.519 0.217 0.000 1.215 138 W CA 1.955 59.444 57.345 0.240 0.000 1.278 138 W CB -1.110 28.572 29.460 0.369 0.000 1.154 138 W HN 0.227 nan 8.180 nan 0.000 0.486 139 Y N 1.610 121.848 120.300 -0.104 0.000 2.128 139 Y HA -0.303 4.247 4.550 0.000 0.000 0.284 139 Y C 2.344 178.121 175.900 -0.205 0.000 1.154 139 Y CA 2.818 60.688 58.100 -0.384 0.000 1.149 139 Y CB -1.104 37.261 38.460 -0.158 0.000 0.976 139 Y HN 0.097 nan 8.280 nan 0.000 0.505 140 N N -0.652 118.123 118.700 0.124 0.000 2.149 140 N HA -0.249 4.492 4.740 0.000 0.000 0.188 140 N C 1.723 177.200 175.510 -0.054 0.000 1.019 140 N CA 1.181 54.264 53.050 0.054 0.000 0.857 140 N CB -0.149 38.407 38.487 0.115 0.000 0.997 140 N HN 0.394 nan 8.380 nan 0.000 0.426 141 Q N -0.138 119.640 119.800 -0.037 0.000 2.049 141 Q HA -0.003 4.337 4.340 0.000 0.000 0.198 141 Q C 0.431 176.368 176.000 -0.105 0.000 0.971 141 Q CA 1.095 56.880 55.803 -0.030 0.000 0.833 141 Q CB 0.242 29.014 28.738 0.056 0.000 0.896 141 Q HN 0.331 nan 8.270 nan 0.000 0.434 142 T N -3.502 110.923 114.554 -0.214 0.000 3.327 142 T HA 0.406 4.756 4.350 0.000 0.000 0.373 142 T C -2.505 171.917 174.700 -0.464 0.000 1.589 142 T CA -1.828 60.122 62.100 -0.250 0.000 1.497 142 T CB 1.229 70.019 68.868 -0.130 0.000 1.032 142 T HN -0.086 nan 8.240 nan 0.000 0.640 143 P HA -0.122 nan 4.420 nan 0.000 0.214 143 P C 1.296 178.279 177.300 -0.530 0.000 1.163 143 P CA 1.357 64.012 63.100 -0.743 0.000 0.889 143 P CB 0.043 31.441 31.700 -0.502 0.000 0.790 144 N N -1.078 117.435 118.700 -0.311 0.000 2.058 144 N HA -0.154 4.587 4.740 0.000 0.000 0.191 144 N C 1.994 177.387 175.510 -0.196 0.000 1.037 144 N CA 0.719 53.642 53.050 -0.212 0.000 0.848 144 N CB -0.354 38.046 38.487 -0.145 0.000 1.021 144 N HN 0.016 nan 8.380 nan 0.000 0.422 145 R N 1.052 121.449 120.500 -0.172 0.000 2.073 145 R HA -0.064 4.277 4.340 0.000 0.000 0.234 145 R C 2.150 178.387 176.300 -0.106 0.000 1.134 145 R CA 1.455 57.504 56.100 -0.085 0.000 0.952 145 R CB -0.243 30.056 30.300 -0.000 0.000 0.850 145 R HN 0.203 nan 8.270 nan 0.000 0.433 146 A N 1.112 123.719 122.820 -0.354 0.000 1.972 146 A HA -0.195 4.125 4.320 0.000 0.000 0.219 146 A C 2.081 179.557 177.584 -0.179 0.000 1.169 146 A CA 1.611 53.292 52.037 -0.593 0.000 0.635 146 A CB -0.469 17.712 19.000 -1.364 0.000 0.810 146 A HN 0.418 nan 8.150 nan 0.000 0.446 147 K N -0.333 119.974 120.400 -0.154 0.000 2.025 147 K HA -0.137 4.183 4.320 0.000 0.000 0.207 147 K C 2.279 178.883 176.600 0.006 0.000 1.049 147 K CA 1.231 57.528 56.287 0.017 0.000 0.933 147 K CB -0.194 32.297 32.500 -0.015 0.000 0.714 147 K HN 0.446 nan 8.250 nan 0.000 0.438 148 R N 0.213 120.667 120.500 -0.077 0.000 2.091 148 R HA -0.113 4.227 4.340 0.000 0.000 0.238 148 R C 2.298 178.625 176.300 0.046 0.000 1.136 148 R CA 1.540 57.553 56.100 -0.146 0.000 0.959 148 R CB -0.454 29.579 30.300 -0.446 0.000 0.856 148 R HN 0.088 nan 8.270 nan 0.000 0.437 149 V N 1.380 121.390 119.914 0.161 0.000 2.427 149 V HA -0.205 3.915 4.120 0.000 0.000 0.248 149 V C 2.269 178.492 176.094 0.213 0.000 1.051 149 V CA 1.568 63.995 62.300 0.212 0.000 1.048 149 V CB -0.360 31.693 31.823 0.384 0.000 0.666 149 V HN 0.254 nan 8.190 nan 0.000 0.456 150 I N -0.035 120.728 120.570 0.322 0.000 2.226 150 I HA -0.231 3.939 4.170 0.000 0.000 0.245 150 I C 2.541 178.799 176.117 0.235 0.000 1.100 150 I CA 1.794 63.319 61.300 0.375 0.000 1.374 150 I CB -0.610 37.575 38.000 0.308 0.000 1.057 150 I HN 0.285 nan 8.210 nan 0.000 0.413 151 T N -0.005 114.628 114.554 0.131 0.000 2.803 151 T HA -0.176 4.175 4.350 0.000 0.000 0.269 151 T C 1.868 176.579 174.700 0.018 0.000 1.052 151 T CA 1.984 64.124 62.100 0.067 0.000 1.136 151 T CB -0.311 68.573 68.868 0.027 0.000 0.864 151 T HN 0.391 nan 8.240 nan 0.000 0.467 152 T N 1.458 116.004 114.554 -0.014 0.000 2.737 152 T HA 0.015 4.365 4.350 0.000 0.000 0.265 152 T C 1.556 176.129 174.700 -0.212 0.000 1.038 152 T CA 0.830 62.829 62.100 -0.168 0.000 1.144 152 T CB -0.427 68.302 68.868 -0.232 0.000 0.866 152 T HN 0.248 nan 8.240 nan 0.000 0.434 153 F N 1.500 121.396 119.950 -0.090 0.000 2.134 153 F HA 0.035 4.562 4.527 0.000 0.000 0.299 153 F C 2.537 178.247 175.800 -0.151 0.000 1.097 153 F CA 0.785 58.721 58.000 -0.108 0.000 1.264 153 F CB -0.453 38.578 39.000 0.051 0.000 1.001 153 F HN 0.002 nan 8.300 nan 0.000 0.479 154 R N 0.089 120.682 120.500 0.156 0.000 2.061 154 R HA -0.151 4.189 4.340 0.000 0.000 0.230 154 R C 2.322 178.570 176.300 -0.087 0.000 1.140 154 R CA 2.283 58.448 56.100 0.109 0.000 0.940 154 R CB -0.635 29.743 30.300 0.130 0.000 0.839 154 R HN 0.368 nan 8.270 nan 0.000 0.429 155 T N -3.491 110.995 114.554 -0.114 0.000 3.014 155 T HA 0.145 4.495 4.350 0.000 0.000 0.263 155 T C 1.413 175.949 174.700 -0.273 0.000 1.078 155 T CA 0.718 62.725 62.100 -0.154 0.000 1.135 155 T CB 0.125 68.939 68.868 -0.089 0.000 0.895 155 T HN 0.518 nan 8.240 nan 0.000 0.480 156 G N 1.508 110.086 108.800 -0.370 0.000 2.143 156 G HA2 -0.215 3.745 3.960 0.000 0.000 0.248 156 G HA3 -0.215 3.745 3.960 0.000 0.000 0.248 156 G C 0.257 174.928 174.900 -0.381 0.000 0.991 156 G CA 0.838 45.673 45.100 -0.442 0.000 0.689 156 G HN 1.271 nan 8.290 nan 0.000 0.522 157 T N -4.568 109.795 114.554 -0.319 0.000 2.888 157 T HA 0.594 4.944 4.350 0.000 0.000 0.288 157 T C 0.308 174.866 174.700 -0.236 0.000 1.063 157 T CA -0.445 61.505 62.100 -0.251 0.000 1.010 157 T CB 1.321 70.145 68.868 -0.073 0.000 1.214 157 T HN 0.325 nan 8.240 nan 0.000 0.533 158 W N 0.259 121.559 121.300 -0.000 0.000 3.325 158 W HA 0.280 4.940 4.660 0.000 0.000 0.370 158 W C 0.978 177.550 176.519 0.088 0.000 1.169 158 W CA -0.561 56.820 57.345 0.059 0.000 1.874 158 W CB 0.048 29.525 29.460 0.028 0.000 1.076 158 W HN 0.708 nan 8.180 nan 0.000 0.684 159 D N 0.907 121.435 120.400 0.213 0.000 2.158 159 D HA -0.208 4.432 4.640 0.000 0.000 0.197 159 D C 2.196 178.555 176.300 0.098 0.000 0.995 159 D CA 1.698 55.777 54.000 0.131 0.000 0.846 159 D CB -0.456 40.382 40.800 0.065 0.000 0.941 159 D HN 0.229 nan 8.370 nan 0.000 0.456 160 A N -0.397 122.470 122.820 0.077 0.000 2.121 160 A HA -0.144 4.176 4.320 0.000 0.000 0.218 160 A C 1.381 178.845 177.584 -0.201 0.000 1.154 160 A CA 0.836 52.825 52.037 -0.080 0.000 0.679 160 A CB -0.540 18.366 19.000 -0.157 0.000 0.795 160 A HN 0.273 nan 8.150 nan 0.000 0.458 161 Y N -1.137 119.228 120.300 0.109 0.000 2.458 161 Y HA 0.219 4.769 4.550 0.000 0.000 0.256 161 Y C 2.006 177.934 175.900 0.046 0.000 1.159 161 Y CA 0.442 58.594 58.100 0.088 0.000 1.261 161 Y CB 0.452 38.996 38.460 0.140 0.000 1.119 161 Y HN 0.186 nan 8.280 nan 0.000 0.524 162 K N -0.367 120.127 120.400 0.158 0.000 2.348 162 K HA 0.124 4.445 4.320 0.000 0.000 0.194 162 K C -0.106 176.520 176.600 0.044 0.000 1.052 162 K CA 0.202 56.542 56.287 0.089 0.000 1.004 162 K CB 0.366 32.921 32.500 0.092 0.000 0.873 162 K HN 0.013 nan 8.250 nan 0.000 0.523 163 N N 1.858 120.575 118.700 0.029 0.000 3.105 163 N HA 0.237 4.977 4.740 0.000 0.000 0.256 163 N C -0.807 174.692 175.510 -0.017 0.000 1.174 163 N CA 0.171 53.224 53.050 0.005 0.000 1.030 163 N CB 0.514 39.003 38.487 0.003 0.000 1.305 163 N HN 0.052 nan 8.380 nan 0.000 0.509 164 L N 0.000 121.214 121.223 -0.014 0.000 2.949 164 L HA 0.000 4.340 4.340 0.000 0.000 0.249 164 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 164 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502