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 3isf_1_B DATA FIRST_RESID 2 DATA SEQUENCE KGDKKVIQHL NKILGNELIA INQYFLHSRM WNDWGLKRLG AHEYHESIDE DATA SEQUENCE MKHADKLIER ILFLEGLPNL QDLGKLLIGE NTQEMLQCDL NLELKATKDL DATA SEQUENCE REAIVHCEQV HDYVSRDLLK DILESEEEHI DYLETQLGLI QKVGLENYLQ DATA SEQUENCE SHMHE 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.536 176.600 -0.106 0.000 0.988 2 K CA 0.000 56.208 56.287 -0.132 0.000 0.838 2 K CB 0.000 32.358 32.500 -0.236 0.000 1.064 3 G N 2.217 110.952 108.800 -0.108 0.000 2.527 3 G HA2 0.232 4.193 3.960 0.002 0.000 0.248 3 G HA3 0.232 4.193 3.960 0.002 0.000 0.248 3 G C -0.698 174.186 174.900 -0.027 0.000 1.231 3 G CA 0.175 45.238 45.100 -0.062 0.000 0.838 3 G HN 0.161 nan 8.290 nan 0.000 0.570 4 D N -0.356 120.044 120.400 -0.001 0.000 2.389 4 D HA 0.083 4.724 4.640 0.002 0.000 0.247 4 D C 1.518 177.844 176.300 0.042 0.000 1.128 4 D CA -0.320 53.695 54.000 0.026 0.000 0.884 4 D CB 1.012 41.844 40.800 0.052 0.000 1.194 4 D HN 0.403 nan 8.370 nan 0.000 0.441 5 K N 3.152 123.568 120.400 0.027 0.000 2.097 5 K HA -0.155 4.166 4.320 0.002 0.000 0.205 5 K C 1.267 177.865 176.600 -0.004 0.000 1.050 5 K CA 1.010 57.300 56.287 0.004 0.000 0.938 5 K CB 0.144 32.636 32.500 -0.013 0.000 0.718 5 K HN 0.339 nan 8.250 nan 0.000 0.442 6 K N 0.437 120.840 120.400 0.006 0.000 2.155 6 K HA -0.038 4.283 4.320 0.002 0.000 0.203 6 K C 1.978 178.588 176.600 0.017 0.000 1.052 6 K CA 0.933 57.157 56.287 -0.105 0.000 0.948 6 K CB 0.087 32.390 32.500 -0.329 0.000 0.728 6 K HN -0.032 nan 8.250 nan 0.000 0.448 7 V N 2.025 122.063 119.914 0.206 0.000 2.252 7 V HA -0.301 3.820 4.120 0.002 0.000 0.249 7 V C 2.153 178.329 176.094 0.137 0.000 1.056 7 V CA 1.852 64.299 62.300 0.245 0.000 1.022 7 V CB -0.431 31.496 31.823 0.173 0.000 0.641 7 V HN 0.280 nan 8.190 nan 0.000 0.445 8 I N -0.326 120.286 120.570 0.070 0.000 2.264 8 I HA -0.347 3.824 4.170 0.002 0.000 0.248 8 I C 2.672 178.792 176.117 0.005 0.000 1.111 8 I CA 1.723 63.043 61.300 0.034 0.000 1.382 8 I CB -0.445 37.561 38.000 0.010 0.000 1.060 8 I HN 0.405 nan 8.210 nan 0.000 0.418 9 Q N -0.461 119.312 119.800 -0.044 0.000 2.119 9 Q HA -0.196 4.145 4.340 0.002 0.000 0.201 9 Q C 2.251 178.176 176.000 -0.125 0.000 0.972 9 Q CA 1.170 56.907 55.803 -0.111 0.000 0.847 9 Q CB -0.208 28.413 28.738 -0.194 0.000 0.903 9 Q HN 0.580 nan 8.270 nan 0.000 0.433 10 H N 0.582 119.630 119.070 -0.037 0.000 2.321 10 H HA -0.075 4.482 4.556 0.002 0.000 0.300 10 H C 2.206 177.536 175.328 0.003 0.000 1.087 10 H CA 1.242 57.279 56.048 -0.018 0.000 1.319 10 H CB -0.091 29.669 29.762 -0.003 0.000 1.379 10 H HN 0.230 nan 8.280 nan 0.000 0.501 11 L N 0.535 121.838 121.223 0.134 0.000 2.042 11 L HA -0.203 4.138 4.340 0.002 0.000 0.210 11 L C 2.332 179.233 176.870 0.052 0.000 1.076 11 L CA 0.989 55.880 54.840 0.085 0.000 0.749 11 L CB -0.424 41.681 42.059 0.076 0.000 0.893 11 L HN 0.223 nan 8.230 nan 0.000 0.432 12 N N 0.271 118.988 118.700 0.028 0.000 2.244 12 N HA -0.186 4.555 4.740 0.002 0.000 0.183 12 N C 1.805 177.318 175.510 0.005 0.000 1.016 12 N CA 1.109 54.165 53.050 0.009 0.000 0.866 12 N CB -0.024 38.458 38.487 -0.009 0.000 0.980 12 N HN 0.345 nan 8.380 nan 0.000 0.430 13 K N 0.695 121.097 120.400 0.003 0.000 2.057 13 K HA -0.012 4.310 4.320 0.002 0.000 0.206 13 K C 1.773 178.391 176.600 0.029 0.000 1.050 13 K CA 0.707 56.997 56.287 0.005 0.000 0.935 13 K CB 0.101 32.597 32.500 -0.006 0.000 0.715 13 K HN -0.045 nan 8.250 nan 0.000 0.439 14 I N 1.594 122.194 120.570 0.050 0.000 2.226 14 I HA -0.238 3.933 4.170 0.002 0.000 0.245 14 I C 2.360 178.501 176.117 0.040 0.000 1.100 14 I CA 0.840 62.170 61.300 0.049 0.000 1.374 14 I CB -1.298 36.733 38.000 0.053 0.000 1.057 14 I HN 0.268 nan 8.210 nan 0.000 0.413 15 L N 1.835 123.080 121.223 0.037 0.000 2.013 15 L HA -0.118 4.223 4.340 0.002 0.000 0.212 15 L C 2.467 179.348 176.870 0.017 0.000 1.073 15 L CA 2.369 57.227 54.840 0.031 0.000 0.753 15 L CB -1.361 40.714 42.059 0.026 0.000 0.890 15 L HN 0.238 nan 8.230 nan 0.000 0.432 16 G N -0.800 108.005 108.800 0.009 0.000 2.469 16 G HA2 -0.351 3.610 3.960 0.002 0.000 0.219 16 G HA3 -0.351 3.610 3.960 0.002 0.000 0.219 16 G C 1.458 176.356 174.900 -0.004 0.000 1.150 16 G CA 0.961 46.060 45.100 -0.002 0.000 0.763 16 G HN 0.482 nan 8.290 nan 0.000 0.561 17 N N 0.767 119.472 118.700 0.008 0.000 2.120 17 N HA -0.065 4.676 4.740 0.002 0.000 0.188 17 N C 2.178 177.690 175.510 0.003 0.000 1.024 17 N CA 1.071 54.127 53.050 0.010 0.000 0.852 17 N CB -0.221 38.284 38.487 0.030 0.000 1.003 17 N HN 0.349 nan 8.380 nan 0.000 0.424 18 E N 0.829 121.043 120.200 0.023 0.000 2.072 18 E HA -0.065 4.286 4.350 0.002 0.000 0.191 18 E C 2.256 178.848 176.600 -0.013 0.000 0.985 18 E CA 0.397 56.818 56.400 0.033 0.000 0.801 18 E CB -0.324 29.421 29.700 0.076 0.000 0.750 18 E HN 0.394 nan 8.360 nan 0.000 0.452 19 L N 0.700 121.912 121.223 -0.018 0.000 2.042 19 L HA -0.187 4.154 4.340 0.002 0.000 0.210 19 L C 2.612 179.440 176.870 -0.070 0.000 1.076 19 L CA 1.021 55.837 54.840 -0.040 0.000 0.749 19 L CB -0.553 41.487 42.059 -0.031 0.000 0.893 19 L HN 0.081 nan 8.230 nan 0.000 0.432 20 I N 0.110 120.636 120.570 -0.074 0.000 2.127 20 I HA -0.320 3.851 4.170 0.002 0.000 0.241 20 I C 2.857 178.853 176.117 -0.201 0.000 1.075 20 I CA 1.373 62.609 61.300 -0.106 0.000 1.334 20 I CB -0.562 37.391 38.000 -0.079 0.000 1.040 20 I HN 0.232 nan 8.210 nan 0.000 0.405 21 A N 0.962 123.630 122.820 -0.253 0.000 1.933 21 A HA -0.176 4.145 4.320 0.002 0.000 0.218 21 A C 2.294 179.554 177.584 -0.540 0.000 1.175 21 A CA 1.443 53.118 52.037 -0.604 0.000 0.628 21 A CB -0.822 17.905 19.000 -0.453 0.000 0.814 21 A HN 0.381 nan 8.150 nan 0.000 0.444 22 I N 0.066 120.515 120.570 -0.201 0.000 2.118 22 I HA -0.321 3.850 4.170 0.002 0.000 0.241 22 I C 2.176 178.275 176.117 -0.030 0.000 1.070 22 I CA 1.698 62.960 61.300 -0.064 0.000 1.327 22 I CB -0.429 37.544 38.000 -0.045 0.000 1.034 22 I HN 0.309 nan 8.210 nan 0.000 0.405 23 N N 0.172 118.824 118.700 -0.081 0.000 2.171 23 N HA -0.203 4.539 4.740 0.002 0.000 0.184 23 N C 1.712 177.191 175.510 -0.052 0.000 1.021 23 N CA 0.939 53.964 53.050 -0.041 0.000 0.854 23 N CB -0.353 38.092 38.487 -0.070 0.000 0.994 23 N HN 0.435 nan 8.380 nan 0.000 0.426 24 Q N -0.448 119.252 119.800 -0.167 0.000 2.046 24 Q HA -0.147 4.194 4.340 0.002 0.000 0.200 24 Q C 1.215 177.144 176.000 -0.117 0.000 0.975 24 Q CA 1.290 56.948 55.803 -0.242 0.000 0.836 24 Q CB -0.120 28.451 28.738 -0.278 0.000 0.896 24 Q HN 0.335 nan 8.270 nan 0.000 0.428 25 Y N -0.561 119.763 120.300 0.041 0.000 2.242 25 Y HA -0.137 4.414 4.550 0.002 0.000 0.291 25 Y C 1.976 177.940 175.900 0.108 0.000 1.137 25 Y CA 0.466 58.651 58.100 0.143 0.000 1.181 25 Y CB -0.964 37.606 38.460 0.183 0.000 0.989 25 Y HN 0.205 nan 8.280 nan 0.000 0.527 26 F N -0.079 119.949 119.950 0.130 0.000 2.134 26 F HA -0.191 4.337 4.527 0.002 0.000 0.299 26 F C 2.223 178.055 175.800 0.054 0.000 1.097 26 F CA 1.034 59.086 58.000 0.088 0.000 1.264 26 F CB -0.378 38.641 39.000 0.031 0.000 1.001 26 F HN 0.060 nan 8.300 nan 0.000 0.479 27 L N -0.240 121.065 121.223 0.137 0.000 2.072 27 L HA -0.167 4.174 4.340 0.002 0.000 0.205 27 L C 2.282 179.110 176.870 -0.071 0.000 1.079 27 L CA 2.017 56.862 54.840 0.008 0.000 0.752 27 L CB -1.229 40.790 42.059 -0.066 0.000 0.906 27 L HN 0.203 nan 8.230 nan 0.000 0.436 28 H N -1.595 117.415 119.070 -0.099 0.000 2.352 28 H HA -0.177 4.380 4.556 0.002 0.000 0.299 28 H C 2.456 177.636 175.328 -0.246 0.000 1.097 28 H CA 1.253 57.115 56.048 -0.310 0.000 1.311 28 H CB 0.020 29.638 29.762 -0.240 0.000 1.377 28 H HN 0.486 nan 8.280 nan 0.000 0.504 29 S N 0.492 116.269 115.700 0.129 0.000 2.359 29 S HA -0.220 4.251 4.470 0.002 0.000 0.223 29 S C 2.167 176.756 174.600 -0.019 0.000 1.039 29 S CA 1.450 59.730 58.200 0.133 0.000 1.042 29 S CB -0.002 63.180 63.200 -0.029 0.000 0.915 29 S HN 0.228 nan 8.310 nan 0.000 0.439 30 R N 0.528 120.930 120.500 -0.164 0.000 2.189 30 R HA 0.215 4.556 4.340 0.002 0.000 0.223 30 R C 2.291 178.463 176.300 -0.214 0.000 1.092 30 R CA 1.244 57.251 56.100 -0.156 0.000 0.989 30 R CB -0.659 29.577 30.300 -0.107 0.000 0.876 30 R HN 0.541 nan 8.270 nan 0.000 0.457 31 M N -1.809 117.591 119.600 -0.332 0.000 2.156 31 M HA -0.137 4.344 4.480 0.002 0.000 0.264 31 M C 1.398 177.220 176.300 -0.796 0.000 1.067 31 M CA 1.219 56.098 55.300 -0.702 0.000 1.131 31 M CB -0.235 31.861 32.600 -0.839 0.000 1.368 31 M HN 0.143 nan 8.290 nan 0.000 0.416 32 W N 1.399 122.511 121.300 -0.314 0.000 2.335 32 W HA -0.154 4.506 4.660 0.001 0.000 0.311 32 W C 2.038 178.543 176.519 -0.023 0.000 1.213 32 W CA 1.371 58.698 57.345 -0.029 0.000 1.274 32 W CB -1.521 27.987 29.460 0.080 0.000 1.148 32 W HN 0.418 nan 8.180 nan 0.000 0.498 33 N N 0.183 118.961 118.700 0.130 0.000 2.069 33 N HA -0.230 4.511 4.740 0.002 0.000 0.191 33 N C 1.352 176.878 175.510 0.027 0.000 1.031 33 N CA 1.681 54.769 53.050 0.064 0.000 0.852 33 N CB -0.604 37.881 38.487 -0.003 0.000 1.018 33 N HN -0.001 nan 8.380 nan 0.000 0.423 34 D N 0.392 120.740 120.400 -0.088 0.000 2.149 34 D HA -0.197 4.444 4.640 0.002 0.000 0.194 34 D C 1.134 177.461 176.300 0.044 0.000 1.001 34 D CA 1.172 55.112 54.000 -0.100 0.000 0.849 34 D CB -0.042 40.597 40.800 -0.269 0.000 0.939 34 D HN 0.344 nan 8.370 nan 0.000 0.449 35 W N -0.022 121.334 121.300 0.094 0.000 3.047 35 W HA 0.371 5.032 4.660 0.001 0.000 0.250 35 W C 1.650 178.224 176.519 0.092 0.000 1.314 35 W CA 0.943 58.346 57.345 0.097 0.000 1.540 35 W CB -0.752 28.788 29.460 0.133 0.000 1.127 35 W HN 0.282 nan 8.180 nan 0.000 0.679 36 G N 0.747 109.707 108.800 0.267 0.000 2.136 36 G HA2 -0.293 3.668 3.960 0.002 0.000 0.242 36 G HA3 -0.293 3.668 3.960 0.002 0.000 0.242 36 G C 0.047 175.046 174.900 0.165 0.000 0.989 36 G CA -0.215 44.993 45.100 0.180 0.000 0.682 36 G HN 0.210 nan 8.290 nan 0.000 0.522 37 L N 0.240 121.604 121.223 0.235 0.000 2.598 37 L HA 0.328 4.669 4.340 0.002 0.000 0.241 37 L C 1.785 178.726 176.870 0.118 0.000 1.244 37 L CA -0.487 54.451 54.840 0.162 0.000 1.198 37 L CB 0.339 42.534 42.059 0.227 0.000 1.448 37 L HN 0.115 nan 8.230 nan 0.000 0.406 38 K N 0.433 120.886 120.400 0.089 0.000 2.211 38 K HA -0.138 4.183 4.320 0.002 0.000 0.203 38 K C 2.064 178.699 176.600 0.058 0.000 1.050 38 K CA 0.940 57.272 56.287 0.075 0.000 0.945 38 K CB 0.100 32.640 32.500 0.067 0.000 0.732 38 K HN 0.371 nan 8.250 nan 0.000 0.451 39 R N 1.171 121.695 120.500 0.040 0.000 2.073 39 R HA -0.023 4.318 4.340 0.002 0.000 0.229 39 R C 2.151 178.503 176.300 0.087 0.000 1.120 39 R CA 0.772 56.901 56.100 0.049 0.000 0.967 39 R CB -0.121 30.160 30.300 -0.032 0.000 0.862 39 R HN 0.094 nan 8.270 nan 0.000 0.436 40 L N 0.000 121.210 121.223 -0.021 0.000 2.042 40 L HA -0.112 4.229 4.340 0.002 0.000 0.210 40 L C 2.539 179.385 176.870 -0.040 0.000 1.076 40 L CA 1.535 56.190 54.840 -0.308 0.000 0.749 40 L CB -0.757 40.601 42.059 -1.168 0.000 0.893 40 L HN 0.468 nan 8.230 nan 0.000 0.432 41 G N -0.539 108.334 108.800 0.123 0.000 2.491 41 G HA2 -0.320 3.641 3.960 0.002 0.000 0.218 41 G HA3 -0.320 3.641 3.960 0.002 0.000 0.218 41 G C 1.719 176.699 174.900 0.133 0.000 1.180 41 G CA 0.935 46.169 45.100 0.223 0.000 0.774 41 G HN 0.497 nan 8.290 nan 0.000 0.562 42 A N 0.100 122.973 122.820 0.087 0.000 1.898 42 A HA -0.059 4.262 4.320 0.002 0.000 0.216 42 A C 2.076 179.746 177.584 0.143 0.000 1.181 42 A CA 2.031 54.107 52.037 0.064 0.000 0.620 42 A CB -0.786 18.269 19.000 0.091 0.000 0.819 42 A HN 0.578 nan 8.150 nan 0.000 0.442 43 H N -0.576 118.553 119.070 0.098 0.000 2.319 43 H HA -0.157 4.400 4.556 0.002 0.000 0.299 43 H C 2.062 177.394 175.328 0.006 0.000 1.092 43 H CA 2.125 58.202 56.048 0.047 0.000 1.302 43 H CB 0.001 29.730 29.762 -0.055 0.000 1.373 43 H HN 0.513 nan 8.280 nan 0.000 0.497 44 E N -0.621 119.714 120.200 0.225 0.000 2.150 44 E HA -0.197 4.155 4.350 0.002 0.000 0.193 44 E C 1.980 178.634 176.600 0.090 0.000 0.985 44 E CA 1.148 57.690 56.400 0.236 0.000 0.814 44 E CB -0.494 29.513 29.700 0.511 0.000 0.752 44 E HN 0.652 nan 8.360 nan 0.000 0.466 45 Y N 0.224 120.459 120.300 -0.109 0.000 2.128 45 Y HA -0.265 4.286 4.550 0.002 0.000 0.284 45 Y C 1.905 177.657 175.900 -0.248 0.000 1.154 45 Y CA 2.570 60.522 58.100 -0.246 0.000 1.149 45 Y CB -0.540 37.697 38.460 -0.372 0.000 0.976 45 Y HN 0.239 nan 8.280 nan 0.000 0.505 46 H N -0.264 118.720 119.070 -0.143 0.000 2.421 46 H HA -0.121 4.436 4.556 0.002 0.000 0.298 46 H C 2.057 177.195 175.328 -0.317 0.000 1.087 46 H CA 1.379 57.260 56.048 -0.279 0.000 1.330 46 H CB 0.079 29.695 29.762 -0.242 0.000 1.388 46 H HN 0.363 nan 8.280 nan 0.000 0.526 47 E N 0.152 120.212 120.200 -0.235 0.000 2.077 47 E HA -0.159 4.192 4.350 0.002 0.000 0.193 47 E C 2.409 178.998 176.600 -0.017 0.000 0.989 47 E CA 0.893 57.142 56.400 -0.251 0.000 0.800 47 E CB -0.370 29.052 29.700 -0.465 0.000 0.746 47 E HN 0.291 nan 8.360 nan 0.000 0.452 48 S N 0.517 116.248 115.700 0.052 0.000 2.356 48 S HA -0.120 4.352 4.470 0.002 0.000 0.223 48 S C 1.991 176.568 174.600 -0.038 0.000 1.032 48 S CA 0.690 58.967 58.200 0.128 0.000 1.005 48 S CB -0.067 63.244 63.200 0.184 0.000 0.867 48 S HN 0.098 nan 8.310 nan 0.000 0.449 49 I N 2.132 122.572 120.570 -0.217 0.000 2.208 49 I HA -0.146 4.025 4.170 0.002 0.000 0.245 49 I C 1.987 178.004 176.117 -0.166 0.000 1.097 49 I CA 1.482 62.650 61.300 -0.220 0.000 1.363 49 I CB -1.519 36.301 38.000 -0.300 0.000 1.051 49 I HN 0.306 nan 8.210 nan 0.000 0.413 50 D N 0.659 120.951 120.400 -0.179 0.000 2.144 50 D HA -0.158 4.484 4.640 0.002 0.000 0.199 50 D C 2.135 178.192 176.300 -0.405 0.000 0.984 50 D CA 0.928 54.757 54.000 -0.285 0.000 0.834 50 D CB -0.057 40.593 40.800 -0.250 0.000 0.955 50 D HN 0.346 nan 8.370 nan 0.000 0.465 51 E N -0.043 120.076 120.200 -0.135 0.000 2.152 51 E HA -0.045 4.306 4.350 0.002 0.000 0.192 51 E C 2.224 178.810 176.600 -0.023 0.000 0.983 51 E CA 0.314 56.716 56.400 0.002 0.000 0.818 51 E CB -0.173 29.606 29.700 0.132 0.000 0.758 51 E HN 0.425 nan 8.360 nan 0.000 0.467 52 M N 0.668 120.233 119.600 -0.057 0.000 2.108 52 M HA -0.180 4.301 4.480 0.002 0.000 0.261 52 M C 2.157 178.427 176.300 -0.050 0.000 1.066 52 M CA 1.606 56.877 55.300 -0.048 0.000 1.107 52 M CB -0.345 32.218 32.600 -0.061 0.000 1.356 52 M HN -0.059 nan 8.290 nan 0.000 0.406 53 K N -0.593 119.741 120.400 -0.109 0.000 2.097 53 K HA -0.139 4.182 4.320 0.002 0.000 0.206 53 K C 1.682 178.276 176.600 -0.010 0.000 1.049 53 K CA 1.431 57.666 56.287 -0.087 0.000 0.933 53 K CB -0.406 32.012 32.500 -0.137 0.000 0.717 53 K HN 0.537 nan 8.250 nan 0.000 0.442 54 H N 0.208 119.289 119.070 0.018 0.000 2.319 54 H HA -0.101 4.456 4.556 0.002 0.000 0.299 54 H C 2.234 177.576 175.328 0.023 0.000 1.092 54 H CA 0.855 56.919 56.048 0.026 0.000 1.302 54 H CB -0.033 29.753 29.762 0.040 0.000 1.373 54 H HN 0.278 nan 8.280 nan 0.000 0.497 55 A N 0.976 123.875 122.820 0.132 0.000 1.908 55 A HA -0.268 4.053 4.320 0.002 0.000 0.218 55 A C 2.025 179.642 177.584 0.055 0.000 1.181 55 A CA 2.022 54.104 52.037 0.074 0.000 0.627 55 A CB -0.489 18.533 19.000 0.037 0.000 0.818 55 A HN 0.423 nan 8.150 nan 0.000 0.445 56 D N -0.431 119.994 120.400 0.043 0.000 2.104 56 D HA -0.161 4.480 4.640 0.002 0.000 0.194 56 D C 1.916 178.242 176.300 0.044 0.000 0.994 56 D CA 1.724 55.743 54.000 0.032 0.000 0.830 56 D CB -0.199 40.611 40.800 0.017 0.000 0.959 56 D HN 0.479 nan 8.370 nan 0.000 0.452 57 K N -0.447 119.989 120.400 0.060 0.000 2.063 57 K HA -0.102 4.219 4.320 0.002 0.000 0.208 57 K C 2.355 178.992 176.600 0.061 0.000 1.048 57 K CA 0.843 57.166 56.287 0.060 0.000 0.928 57 K CB -0.144 32.403 32.500 0.078 0.000 0.713 57 K HN 0.214 nan 8.250 nan 0.000 0.442 58 L N 0.690 121.953 121.223 0.067 0.000 1.994 58 L HA -0.202 4.139 4.340 0.002 0.000 0.208 58 L C 2.323 179.227 176.870 0.057 0.000 1.071 58 L CA 1.238 56.115 54.840 0.061 0.000 0.745 58 L CB -0.454 41.641 42.059 0.060 0.000 0.892 58 L HN 0.154 nan 8.230 nan 0.000 0.431 59 I N -0.188 120.411 120.570 0.048 0.000 2.151 59 I HA -0.334 3.837 4.170 0.002 0.000 0.243 59 I C 2.513 178.662 176.117 0.054 0.000 1.080 59 I CA 1.609 62.934 61.300 0.042 0.000 1.339 59 I CB -0.380 37.638 38.000 0.030 0.000 1.039 59 I HN 0.316 nan 8.210 nan 0.000 0.409 60 E N 0.132 120.365 120.200 0.055 0.000 2.110 60 E HA -0.265 4.086 4.350 0.002 0.000 0.193 60 E C 2.223 178.885 176.600 0.104 0.000 0.988 60 E CA 0.930 57.369 56.400 0.065 0.000 0.804 60 E CB -0.136 29.590 29.700 0.042 0.000 0.745 60 E HN 0.255 nan 8.360 nan 0.000 0.458 61 R N 1.330 121.889 120.500 0.098 0.000 2.073 61 R HA -0.107 4.235 4.340 0.002 0.000 0.234 61 R C 2.079 178.473 176.300 0.158 0.000 1.134 61 R CA 1.292 57.478 56.100 0.144 0.000 0.952 61 R CB -0.529 29.837 30.300 0.110 0.000 0.850 61 R HN 0.142 nan 8.270 nan 0.000 0.433 62 I N 0.040 120.670 120.570 0.100 0.000 2.208 62 I HA -0.270 3.901 4.170 0.002 0.000 0.245 62 I C 1.722 177.877 176.117 0.063 0.000 1.097 62 I CA 0.739 62.081 61.300 0.070 0.000 1.363 62 I CB -0.272 37.756 38.000 0.047 0.000 1.051 62 I HN 0.163 nan 8.210 nan 0.000 0.413 63 L N -0.179 121.091 121.223 0.078 0.000 2.056 63 L HA -0.199 4.142 4.340 0.002 0.000 0.207 63 L C 2.308 179.234 176.870 0.093 0.000 1.078 63 L CA 1.754 56.636 54.840 0.069 0.000 0.749 63 L CB -1.257 40.844 42.059 0.069 0.000 0.901 63 L HN 0.229 nan 8.230 nan 0.000 0.433 64 F N -0.061 119.897 119.950 0.013 0.000 2.171 64 F HA -0.188 4.340 4.527 0.002 0.000 0.300 64 F C 1.973 177.781 175.800 0.013 0.000 1.090 64 F CA 1.409 59.417 58.000 0.013 0.000 1.293 64 F CB -0.224 38.785 39.000 0.016 0.000 1.013 64 F HN 0.006 nan 8.300 nan 0.000 0.486 65 L N 0.060 121.197 121.223 -0.145 0.000 2.599 65 L HA 0.016 4.357 4.340 0.002 0.000 0.230 65 L C 0.615 177.387 176.870 -0.164 0.000 1.141 65 L CA 0.692 55.392 54.840 -0.232 0.000 0.877 65 L CB -0.537 41.490 42.059 -0.053 0.000 1.009 65 L HN 0.158 nan 8.230 nan 0.000 0.447 66 E N -0.621 119.508 120.200 -0.118 0.000 3.303 66 E HA -0.134 4.217 4.350 0.002 0.000 0.302 66 E C 0.470 177.043 176.600 -0.045 0.000 0.902 66 E CA 0.671 57.023 56.400 -0.080 0.000 1.042 66 E CB -1.280 28.359 29.700 -0.102 0.000 1.528 66 E HN 0.546 nan 8.360 nan 0.000 0.424 67 G N -0.487 108.297 108.800 -0.026 0.000 2.531 67 G HA2 0.667 4.628 3.960 0.002 0.000 0.313 67 G HA3 0.667 4.628 3.960 0.002 0.000 0.313 67 G C -0.522 174.375 174.900 -0.005 0.000 1.238 67 G CA -0.852 44.239 45.100 -0.014 0.000 0.994 67 G HN 0.056 nan 8.290 nan 0.000 0.493 68 L N 1.334 122.554 121.223 -0.006 0.000 2.276 68 L HA 0.304 4.646 4.340 0.002 0.000 0.286 68 L C -2.216 174.654 176.870 0.000 0.000 1.024 68 L CA -1.626 53.212 54.840 -0.003 0.000 0.826 68 L CB 1.955 44.009 42.059 -0.008 0.000 1.211 68 L HN 0.238 nan 8.230 nan 0.000 0.422 69 P HA -0.008 nan 4.420 nan 0.000 0.267 69 P C -0.696 176.604 177.300 0.001 0.000 1.205 69 P CA -0.107 62.998 63.100 0.008 0.000 0.765 69 P CB 0.423 32.131 31.700 0.013 0.000 0.828 70 N N 3.331 122.030 118.700 -0.002 0.000 2.500 70 N HA 0.125 4.866 4.740 0.002 0.000 0.236 70 N C -0.248 175.257 175.510 -0.008 0.000 1.022 70 N CA -0.114 52.932 53.050 -0.008 0.000 0.935 70 N CB -0.091 38.388 38.487 -0.012 0.000 1.147 70 N HN 0.139 nan 8.380 nan 0.000 0.512 71 L N 2.672 123.889 121.223 -0.010 0.000 2.667 71 L HA 0.266 4.607 4.340 0.002 0.000 0.232 71 L C 1.819 178.678 176.870 -0.019 0.000 1.138 71 L CA 0.195 55.027 54.840 -0.014 0.000 0.921 71 L CB 0.171 42.222 42.059 -0.014 0.000 1.180 71 L HN 0.517 nan 8.230 nan 0.000 0.487 72 Q N -0.174 119.616 119.800 -0.018 0.000 2.297 72 Q HA 0.052 4.393 4.340 0.002 0.000 0.203 72 Q C -0.118 175.870 176.000 -0.021 0.000 0.931 72 Q CA 0.851 56.643 55.803 -0.019 0.000 0.885 72 Q CB 0.475 29.202 28.738 -0.017 0.000 0.991 72 Q HN 0.254 nan 8.270 nan 0.000 0.498 73 D N 0.767 121.155 120.400 -0.020 0.000 2.249 73 D HA 0.283 4.924 4.640 0.002 0.000 0.246 73 D C -1.073 175.213 176.300 -0.023 0.000 1.114 73 D CA -0.209 53.779 54.000 -0.021 0.000 0.854 73 D CB 1.465 42.253 40.800 -0.021 0.000 1.132 73 D HN 0.110 nan 8.370 nan 0.000 0.461 74 L N 2.587 123.795 121.223 -0.025 0.000 2.377 74 L HA 0.497 4.838 4.340 0.002 0.000 0.270 74 L C 0.447 177.300 176.870 -0.028 0.000 0.991 74 L CA -0.413 54.409 54.840 -0.030 0.000 0.851 74 L CB 1.456 43.495 42.059 -0.034 0.000 1.218 74 L HN 0.391 nan 8.230 nan 0.000 0.420 75 G N 2.593 111.377 108.800 -0.027 0.000 2.583 75 G HA2 0.133 4.094 3.960 0.002 0.000 0.275 75 G HA3 0.133 4.094 3.960 0.002 0.000 0.275 75 G C -0.638 174.245 174.900 -0.027 0.000 1.342 75 G CA -0.610 44.475 45.100 -0.024 0.000 1.030 75 G HN 0.656 nan 8.290 nan 0.000 0.520 76 K N -0.455 119.933 120.400 -0.021 0.000 2.378 76 K HA 0.245 4.566 4.320 0.002 0.000 0.288 76 K C -0.260 176.323 176.600 -0.028 0.000 1.057 76 K CA -0.354 55.921 56.287 -0.021 0.000 0.971 76 K CB 0.167 32.660 32.500 -0.010 0.000 0.975 76 K HN 0.063 nan 8.250 nan 0.000 0.475 77 L N 5.852 127.050 121.223 -0.041 0.000 2.410 77 L HA 0.148 4.489 4.340 0.002 0.000 0.273 77 L C -0.198 176.652 176.870 -0.034 0.000 1.144 77 L CA 0.457 55.262 54.840 -0.060 0.000 0.863 77 L CB 0.216 42.226 42.059 -0.081 0.000 1.140 77 L HN 0.561 nan 8.230 nan 0.000 0.463 78 L N 5.384 126.599 121.223 -0.013 0.000 2.334 78 L HA 0.326 4.667 4.340 0.002 0.000 0.286 78 L C -0.352 176.558 176.870 0.067 0.000 1.108 78 L CA -0.287 54.576 54.840 0.037 0.000 0.875 78 L CB 0.095 42.199 42.059 0.075 0.000 1.246 78 L HN 0.344 nan 8.230 nan 0.000 0.439 79 I N 2.534 123.140 120.570 0.060 0.000 2.354 79 I HA 0.413 4.584 4.170 0.002 0.000 0.292 79 I C 0.898 177.149 176.117 0.222 0.000 0.989 79 I CA -0.182 61.192 61.300 0.123 0.000 1.188 79 I CB 1.400 39.401 38.000 0.000 0.000 1.342 79 I HN 0.449 nan 8.210 nan 0.000 0.457 80 G N 3.854 112.875 108.800 0.367 0.000 2.502 80 G HA2 0.374 4.335 3.960 0.002 0.000 0.305 80 G HA3 0.374 4.335 3.960 0.002 0.000 0.305 80 G C 0.294 175.270 174.900 0.126 0.000 1.190 80 G CA -0.011 45.171 45.100 0.137 0.000 0.933 80 G HN 0.572 nan 8.290 nan 0.000 0.503 81 E N -1.156 119.110 120.200 0.110 0.000 2.511 81 E HA 0.131 4.482 4.350 0.002 0.000 0.209 81 E C 0.377 177.080 176.600 0.172 0.000 0.986 81 E CA -0.055 56.437 56.400 0.154 0.000 0.974 81 E CB 0.319 30.075 29.700 0.094 0.000 1.030 81 E HN 0.671 nan 8.360 nan 0.000 0.490 82 N N -3.392 115.369 118.700 0.101 0.000 3.039 82 N HA 0.169 4.910 4.740 0.002 0.000 0.257 82 N C 0.466 176.045 175.510 0.115 0.000 1.497 82 N CA -0.234 52.829 53.050 0.021 0.000 0.861 82 N CB 0.283 38.718 38.487 -0.087 0.000 1.479 82 N HN -0.319 nan 8.380 nan 0.000 0.547 83 T N -0.361 114.311 114.554 0.197 0.000 2.708 83 T HA -0.197 4.154 4.350 0.002 0.000 0.266 83 T C 1.431 176.275 174.700 0.240 0.000 1.037 83 T CA 2.027 64.392 62.100 0.442 0.000 1.146 83 T CB -0.401 68.752 68.868 0.475 0.000 0.865 83 T HN 0.638 nan 8.240 nan 0.000 0.435 84 Q N 0.741 120.595 119.800 0.089 0.000 2.096 84 Q HA -0.170 4.172 4.340 0.002 0.000 0.204 84 Q C 2.110 178.121 176.000 0.019 0.000 0.982 84 Q CA 1.763 57.573 55.803 0.011 0.000 0.850 84 Q CB -0.036 28.685 28.738 -0.029 0.000 0.901 84 Q HN 0.612 nan 8.270 nan 0.000 0.422 85 E N -0.535 119.680 120.200 0.025 0.000 2.112 85 E HA -0.136 4.216 4.350 0.002 0.000 0.190 85 E C 2.031 178.635 176.600 0.005 0.000 0.979 85 E CA 1.087 57.499 56.400 0.020 0.000 0.814 85 E CB -0.042 29.675 29.700 0.028 0.000 0.762 85 E HN 0.435 nan 8.360 nan 0.000 0.460 86 M N 0.529 120.092 119.600 -0.062 0.000 2.086 86 M HA -0.172 4.309 4.480 0.002 0.000 0.261 86 M C 2.229 178.490 176.300 -0.064 0.000 1.067 86 M CA 1.419 56.520 55.300 -0.331 0.000 1.116 86 M CB -0.222 31.935 32.600 -0.738 0.000 1.348 86 M HN 0.097 nan 8.290 nan 0.000 0.407 87 L N -0.558 120.728 121.223 0.105 0.000 2.017 87 L HA -0.238 4.103 4.340 0.002 0.000 0.208 87 L C 2.664 179.569 176.870 0.058 0.000 1.073 87 L CA 1.186 56.098 54.840 0.121 0.000 0.745 87 L CB -0.692 41.396 42.059 0.048 0.000 0.894 87 L HN 0.288 nan 8.230 nan 0.000 0.432 88 Q N -0.343 119.477 119.800 0.032 0.000 2.124 88 Q HA -0.188 4.153 4.340 0.002 0.000 0.202 88 Q C 2.308 178.348 176.000 0.067 0.000 0.977 88 Q CA 2.033 57.852 55.803 0.028 0.000 0.850 88 Q CB -0.509 28.236 28.738 0.012 0.000 0.901 88 Q HN 0.512 nan 8.270 nan 0.000 0.429 89 C N 0.611 119.974 119.300 0.104 0.000 2.440 89 C HA -0.098 4.363 4.460 0.002 0.000 0.278 89 C C 2.053 177.170 174.990 0.211 0.000 1.295 89 C CA 0.754 59.867 59.018 0.159 0.000 1.738 89 C CB -0.921 26.958 27.740 0.233 0.000 1.987 89 C HN 0.562 nan 8.230 nan 0.000 0.492 90 D N 0.699 121.259 120.400 0.267 0.000 2.117 90 D HA -0.105 4.536 4.640 0.002 0.000 0.197 90 D C 1.915 178.306 176.300 0.152 0.000 0.987 90 D CA 0.851 55.052 54.000 0.336 0.000 0.829 90 D CB -0.588 40.388 40.800 0.294 0.000 0.961 90 D HN 0.298 nan 8.370 nan 0.000 0.460 91 L N 1.241 122.499 121.223 0.058 0.000 2.046 91 L HA -0.123 4.218 4.340 0.002 0.000 0.208 91 L C 1.487 178.380 176.870 0.037 0.000 1.077 91 L CA 1.709 56.551 54.840 0.003 0.000 0.747 91 L CB -0.808 41.242 42.059 -0.015 0.000 0.896 91 L HN -0.100 nan 8.230 nan 0.000 0.432 92 N N -0.519 118.216 118.700 0.058 0.000 2.166 92 N HA -0.172 4.569 4.740 0.002 0.000 0.186 92 N C 1.781 177.332 175.510 0.067 0.000 1.019 92 N CA 1.429 54.511 53.050 0.054 0.000 0.856 92 N CB -0.476 38.042 38.487 0.053 0.000 0.993 92 N HN 0.311 nan 8.380 nan 0.000 0.426 93 L N 1.684 122.967 121.223 0.101 0.000 2.056 93 L HA -0.065 4.276 4.340 0.002 0.000 0.207 93 L C 1.860 178.796 176.870 0.110 0.000 1.078 93 L CA 1.683 56.587 54.840 0.106 0.000 0.749 93 L CB -0.363 41.783 42.059 0.145 0.000 0.901 93 L HN 0.055 nan 8.230 nan 0.000 0.433 94 E N -0.509 119.764 120.200 0.121 0.000 2.208 94 E HA -0.128 4.223 4.350 0.002 0.000 0.193 94 E C 2.290 178.932 176.600 0.070 0.000 0.988 94 E CA 0.975 57.439 56.400 0.108 0.000 0.828 94 E CB -0.206 29.530 29.700 0.059 0.000 0.763 94 E HN 0.512 nan 8.360 nan 0.000 0.478 95 L N 0.925 122.178 121.223 0.051 0.000 2.093 95 L HA -0.190 4.151 4.340 0.002 0.000 0.208 95 L C 2.510 179.406 176.870 0.042 0.000 1.085 95 L CA 1.323 56.188 54.840 0.040 0.000 0.755 95 L CB -0.379 41.698 42.059 0.030 0.000 0.904 95 L HN 0.057 nan 8.230 nan 0.000 0.435 96 K N 0.875 121.302 120.400 0.046 0.000 2.103 96 K HA -0.037 4.284 4.320 0.002 0.000 0.204 96 K C 2.042 178.671 176.600 0.047 0.000 1.052 96 K CA 1.404 57.717 56.287 0.042 0.000 0.945 96 K CB -0.356 32.167 32.500 0.038 0.000 0.722 96 K HN 0.106 nan 8.250 nan 0.000 0.443 97 A N 0.441 123.296 122.820 0.059 0.000 1.892 97 A HA -0.206 4.116 4.320 0.002 0.000 0.218 97 A C 2.426 180.042 177.584 0.054 0.000 1.188 97 A CA 2.450 54.525 52.037 0.063 0.000 0.631 97 A CB -1.486 17.568 19.000 0.090 0.000 0.822 97 A HN 0.500 nan 8.150 nan 0.000 0.447 98 T N -0.995 113.591 114.554 0.053 0.000 2.737 98 T HA -0.131 4.220 4.350 0.002 0.000 0.265 98 T C 2.024 176.745 174.700 0.035 0.000 1.038 98 T CA 1.784 63.910 62.100 0.044 0.000 1.144 98 T CB -0.190 68.707 68.868 0.048 0.000 0.866 98 T HN 0.622 nan 8.240 nan 0.000 0.434 99 K N 0.547 120.969 120.400 0.036 0.000 2.032 99 K HA -0.170 4.151 4.320 0.002 0.000 0.209 99 K C 1.727 178.350 176.600 0.037 0.000 1.048 99 K CA 1.932 58.239 56.287 0.033 0.000 0.927 99 K CB -0.109 32.411 32.500 0.032 0.000 0.712 99 K HN 0.205 nan 8.250 nan 0.000 0.441 100 D N 0.547 120.974 120.400 0.046 0.000 2.219 100 D HA -0.128 4.513 4.640 0.002 0.000 0.205 100 D C 1.794 178.126 176.300 0.053 0.000 0.970 100 D CA 0.578 54.616 54.000 0.063 0.000 0.851 100 D CB 0.007 40.848 40.800 0.068 0.000 0.943 100 D HN 0.144 nan 8.370 nan 0.000 0.488 101 L N 0.855 122.098 121.223 0.034 0.000 2.109 101 L HA -0.023 4.319 4.340 0.002 0.000 0.207 101 L C 2.281 179.148 176.870 -0.005 0.000 1.086 101 L CA 1.306 56.155 54.840 0.015 0.000 0.760 101 L CB -0.642 41.423 42.059 0.011 0.000 0.910 101 L HN -0.048 nan 8.230 nan 0.000 0.437 102 R N -0.463 120.038 120.500 0.002 0.000 2.073 102 R HA -0.181 4.160 4.340 0.002 0.000 0.234 102 R C 2.084 178.368 176.300 -0.027 0.000 1.134 102 R CA 1.512 57.609 56.100 -0.005 0.000 0.952 102 R CB -0.266 30.039 30.300 0.008 0.000 0.850 102 R HN 0.427 nan 8.270 nan 0.000 0.433 103 E N 0.379 120.566 120.200 -0.021 0.000 2.110 103 E HA -0.159 4.192 4.350 0.002 0.000 0.193 103 E C 2.009 178.460 176.600 -0.248 0.000 0.988 103 E CA 1.154 57.525 56.400 -0.047 0.000 0.804 103 E CB -0.057 29.672 29.700 0.048 0.000 0.745 103 E HN 0.378 nan 8.360 nan 0.000 0.458 104 A N 0.754 123.396 122.820 -0.296 0.000 1.930 104 A HA -0.153 4.168 4.320 0.002 0.000 0.217 104 A C 2.124 179.558 177.584 -0.250 0.000 1.175 104 A CA 0.987 52.705 52.037 -0.531 0.000 0.627 104 A CB -0.459 18.446 19.000 -0.158 0.000 0.815 104 A HN 0.149 nan 8.150 nan 0.000 0.443 105 I N -0.531 119.970 120.570 -0.115 0.000 2.252 105 I HA -0.198 3.974 4.170 0.002 0.000 0.245 105 I C 2.334 178.421 176.117 -0.051 0.000 1.102 105 I CA 0.900 62.167 61.300 -0.055 0.000 1.385 105 I CB -0.315 37.673 38.000 -0.018 0.000 1.064 105 I HN 0.140 nan 8.210 nan 0.000 0.414 106 V N 0.640 120.524 119.914 -0.050 0.000 2.278 106 V HA -0.393 3.728 4.120 0.002 0.000 0.251 106 V C 2.520 178.593 176.094 -0.035 0.000 1.062 106 V CA 2.606 64.891 62.300 -0.025 0.000 1.038 106 V CB -0.950 30.869 31.823 -0.007 0.000 0.646 106 V HN 0.514 nan 8.190 nan 0.000 0.447 107 H N -0.962 118.015 119.070 -0.155 0.000 2.357 107 H HA -0.152 4.405 4.556 0.002 0.000 0.301 107 H C 2.247 177.517 175.328 -0.097 0.000 1.082 107 H CA 2.155 58.130 56.048 -0.122 0.000 1.342 107 H CB -0.425 29.244 29.762 -0.156 0.000 1.389 107 H HN 0.458 nan 8.280 nan 0.000 0.511 108 C N 0.454 119.670 119.300 -0.140 0.000 2.413 108 C HA -0.109 4.353 4.460 0.002 0.000 0.277 108 C C 2.636 177.492 174.990 -0.224 0.000 1.265 108 C CA 1.414 60.336 59.018 -0.161 0.000 1.752 108 C CB -0.668 27.033 27.740 -0.065 0.000 1.998 108 C HN 0.690 nan 8.230 nan 0.000 0.489 109 E N 0.894 121.015 120.200 -0.131 0.000 2.072 109 E HA -0.213 4.138 4.350 0.002 0.000 0.191 109 E C 2.177 178.746 176.600 -0.051 0.000 0.985 109 E CA 1.436 57.812 56.400 -0.040 0.000 0.801 109 E CB -0.447 29.283 29.700 0.049 0.000 0.750 109 E HN 0.676 nan 8.360 nan 0.000 0.452 110 Q N -0.262 119.451 119.800 -0.145 0.000 2.050 110 Q HA -0.118 4.223 4.340 0.002 0.000 0.202 110 Q C 1.831 177.627 176.000 -0.340 0.000 0.980 110 Q CA 2.059 57.757 55.803 -0.175 0.000 0.840 110 Q CB 0.032 28.642 28.738 -0.214 0.000 0.898 110 Q HN 0.373 nan 8.270 nan 0.000 0.424 111 V N -3.276 116.361 119.914 -0.463 0.000 3.577 111 V HA 0.134 4.255 4.120 0.002 0.000 0.294 111 V C -0.357 175.466 176.094 -0.452 0.000 1.317 111 V CA 0.619 62.615 62.300 -0.506 0.000 1.169 111 V CB -1.137 30.448 31.823 -0.397 0.000 1.011 111 V HN 0.586 nan 8.190 nan 0.000 0.426 112 H N -1.039 117.754 119.070 -0.463 0.000 2.936 112 H HA -0.162 4.395 4.556 0.002 0.000 0.276 112 H C 0.139 174.926 175.328 -0.902 0.000 1.216 112 H CA 0.620 56.135 56.048 -0.890 0.000 1.132 112 H CB -1.242 28.273 29.762 -0.411 0.000 1.303 112 H HN 0.650 nan 8.280 nan 0.000 0.370 113 D N 0.271 120.390 120.400 -0.469 0.000 2.563 113 D HA 0.060 4.701 4.640 0.002 0.000 0.222 113 D C 0.653 176.840 176.300 -0.189 0.000 1.145 113 D CA -0.237 53.621 54.000 -0.236 0.000 1.001 113 D CB -0.180 40.562 40.800 -0.097 0.000 1.049 113 D HN 0.311 nan 8.370 nan 0.000 0.515 114 Y N 0.992 121.324 120.300 0.052 0.000 2.293 114 Y HA -0.124 4.427 4.550 0.002 0.000 0.291 114 Y C 2.347 178.264 175.900 0.028 0.000 1.137 114 Y CA 0.314 58.432 58.100 0.031 0.000 1.202 114 Y CB -0.395 38.075 38.460 0.016 0.000 0.990 114 Y HN 0.204 nan 8.280 nan 0.000 0.537 115 V N -1.147 118.865 119.914 0.164 0.000 2.307 115 V HA -0.247 3.874 4.120 0.002 0.000 0.245 115 V C 2.228 178.370 176.094 0.080 0.000 1.045 115 V CA 2.031 64.394 62.300 0.105 0.000 1.024 115 V CB -0.915 30.961 31.823 0.089 0.000 0.651 115 V HN 0.325 nan 8.190 nan 0.000 0.449 116 S N -0.298 115.447 115.700 0.075 0.000 2.368 116 S HA -0.231 4.240 4.470 0.002 0.000 0.225 116 S C 2.113 176.742 174.600 0.048 0.000 1.030 116 S CA 1.648 59.885 58.200 0.062 0.000 0.999 116 S CB -0.434 62.802 63.200 0.061 0.000 0.844 116 S HN 0.520 nan 8.310 nan 0.000 0.459 117 R N 1.207 121.737 120.500 0.049 0.000 2.083 117 R HA -0.182 4.159 4.340 0.002 0.000 0.237 117 R C 1.845 178.176 176.300 0.051 0.000 1.137 117 R CA 2.011 58.141 56.100 0.049 0.000 0.951 117 R CB -0.598 29.751 30.300 0.081 0.000 0.851 117 R HN 0.303 nan 8.270 nan 0.000 0.434 118 D N 0.481 120.920 120.400 0.064 0.000 2.117 118 D HA -0.176 4.465 4.640 0.002 0.000 0.197 118 D C 2.051 178.369 176.300 0.030 0.000 0.987 118 D CA 0.982 55.011 54.000 0.047 0.000 0.829 118 D CB -0.148 40.682 40.800 0.051 0.000 0.961 118 D HN 0.257 nan 8.370 nan 0.000 0.460 119 L N -0.048 121.194 121.223 0.031 0.000 2.042 119 L HA -0.178 4.163 4.340 0.002 0.000 0.210 119 L C 2.091 178.962 176.870 0.003 0.000 1.076 119 L CA 1.205 56.058 54.840 0.022 0.000 0.749 119 L CB -0.168 41.910 42.059 0.032 0.000 0.893 119 L HN 0.167 nan 8.230 nan 0.000 0.432 120 L N -0.269 120.957 121.223 0.005 0.000 2.179 120 L HA -0.178 4.163 4.340 0.002 0.000 0.208 120 L C 2.688 179.547 176.870 -0.019 0.000 1.096 120 L CA 0.921 55.754 54.840 -0.012 0.000 0.779 120 L CB -0.618 41.441 42.059 -0.001 0.000 0.922 120 L HN 0.294 nan 8.230 nan 0.000 0.443 121 K N 0.403 120.803 120.400 -0.001 0.000 2.097 121 K HA -0.203 4.118 4.320 0.002 0.000 0.206 121 K C 1.387 177.983 176.600 -0.006 0.000 1.049 121 K CA 1.611 57.899 56.287 0.001 0.000 0.933 121 K CB 0.025 32.534 32.500 0.014 0.000 0.717 121 K HN 0.264 nan 8.250 nan 0.000 0.442 122 D N 0.878 121.273 120.400 -0.009 0.000 2.123 122 D HA -0.092 4.549 4.640 0.002 0.000 0.200 122 D C 2.013 178.283 176.300 -0.050 0.000 0.976 122 D CA 0.901 54.898 54.000 -0.006 0.000 0.831 122 D CB -0.148 40.660 40.800 0.013 0.000 0.974 122 D HN 0.268 nan 8.370 nan 0.000 0.469 123 I N 0.595 121.083 120.570 -0.137 0.000 2.208 123 I HA -0.259 3.912 4.170 0.002 0.000 0.245 123 I C 2.338 178.354 176.117 -0.168 0.000 1.097 123 I CA 0.566 61.660 61.300 -0.342 0.000 1.363 123 I CB -0.129 37.639 38.000 -0.387 0.000 1.051 123 I HN 0.018 nan 8.210 nan 0.000 0.413 124 L N 0.902 122.083 121.223 -0.070 0.000 2.046 124 L HA -0.220 4.121 4.340 0.002 0.000 0.208 124 L C 2.448 179.328 176.870 0.016 0.000 1.077 124 L CA 1.893 56.725 54.840 -0.013 0.000 0.747 124 L CB -0.733 41.326 42.059 -0.001 0.000 0.896 124 L HN 0.261 nan 8.230 nan 0.000 0.432 125 E N -1.100 119.109 120.200 0.016 0.000 2.085 125 E HA -0.222 4.130 4.350 0.002 0.000 0.194 125 E C 2.098 178.736 176.600 0.064 0.000 0.994 125 E CA 1.473 57.896 56.400 0.038 0.000 0.801 125 E CB -0.059 29.662 29.700 0.034 0.000 0.743 125 E HN 0.563 nan 8.360 nan 0.000 0.453 126 S N 0.456 116.196 115.700 0.067 0.000 2.382 126 S HA -0.127 4.345 4.470 0.002 0.000 0.228 126 S C 1.657 176.358 174.600 0.169 0.000 1.027 126 S CA 1.058 59.338 58.200 0.132 0.000 0.991 126 S CB -0.137 63.196 63.200 0.223 0.000 0.823 126 S HN 0.307 nan 8.310 nan 0.000 0.469 127 E N 1.324 121.605 120.200 0.136 0.000 2.107 127 E HA -0.094 4.257 4.350 0.002 0.000 0.191 127 E C 1.944 178.644 176.600 0.166 0.000 0.982 127 E CA 0.742 57.254 56.400 0.186 0.000 0.809 127 E CB -0.342 29.439 29.700 0.134 0.000 0.756 127 E HN 0.614 nan 8.360 nan 0.000 0.459 128 E N 0.966 121.234 120.200 0.113 0.000 2.110 128 E HA -0.180 4.171 4.350 0.002 0.000 0.193 128 E C 2.011 178.685 176.600 0.123 0.000 0.988 128 E CA 0.826 57.285 56.400 0.098 0.000 0.804 128 E CB -0.035 29.706 29.700 0.069 0.000 0.745 128 E HN 0.326 nan 8.360 nan 0.000 0.458 129 E N -0.167 120.117 120.200 0.140 0.000 2.077 129 E HA -0.219 4.133 4.350 0.002 0.000 0.193 129 E C 2.007 178.757 176.600 0.250 0.000 0.989 129 E CA 0.993 57.489 56.400 0.160 0.000 0.800 129 E CB -0.130 29.651 29.700 0.135 0.000 0.746 129 E HN 0.394 nan 8.360 nan 0.000 0.452 130 H N 0.079 119.232 119.070 0.139 0.000 2.353 130 H HA -0.097 4.460 4.556 0.002 0.000 0.300 130 H C 2.190 177.630 175.328 0.187 0.000 1.090 130 H CA 1.059 57.211 56.048 0.173 0.000 1.327 130 H CB 0.112 29.962 29.762 0.146 0.000 1.383 130 H HN 0.119 nan 8.280 nan 0.000 0.508 131 I N 0.618 121.265 120.570 0.127 0.000 2.208 131 I HA -0.287 3.885 4.170 0.002 0.000 0.245 131 I C 2.313 178.465 176.117 0.058 0.000 1.097 131 I CA 1.698 63.017 61.300 0.031 0.000 1.363 131 I CB -0.254 37.768 38.000 0.036 0.000 1.051 131 I HN 0.374 nan 8.210 nan 0.000 0.413 132 D N 0.142 120.607 120.400 0.108 0.000 2.097 132 D HA -0.296 4.345 4.640 0.002 0.000 0.195 132 D C 2.160 178.526 176.300 0.111 0.000 0.989 132 D CA 1.423 55.479 54.000 0.094 0.000 0.827 132 D CB -0.238 40.626 40.800 0.108 0.000 0.966 132 D HN 0.386 nan 8.370 nan 0.000 0.456 133 Y N 0.236 120.584 120.300 0.079 0.000 2.165 133 Y HA -0.184 4.367 4.550 0.002 0.000 0.286 133 Y C 1.796 177.700 175.900 0.008 0.000 1.155 133 Y CA 1.269 59.406 58.100 0.062 0.000 1.164 133 Y CB -0.332 38.215 38.460 0.146 0.000 0.978 133 Y HN 0.025 nan 8.280 nan 0.000 0.513 134 L N 0.853 122.055 121.223 -0.035 0.000 2.005 134 L HA -0.170 4.171 4.340 0.002 0.000 0.207 134 L C 2.387 179.132 176.870 -0.208 0.000 1.072 134 L CA 1.918 56.646 54.840 -0.186 0.000 0.744 134 L CB -1.530 40.468 42.059 -0.102 0.000 0.895 134 L HN 0.323 nan 8.230 nan 0.000 0.433 135 E N -1.156 118.974 120.200 -0.116 0.000 2.130 135 E HA -0.218 4.134 4.350 0.002 0.000 0.196 135 E C 1.947 178.465 176.600 -0.136 0.000 0.998 135 E CA 1.822 58.160 56.400 -0.102 0.000 0.806 135 E CB -0.071 29.598 29.700 -0.052 0.000 0.738 135 E HN 0.484 nan 8.360 nan 0.000 0.459 136 T N 0.961 115.425 114.554 -0.149 0.000 2.777 136 T HA -0.132 4.220 4.350 0.002 0.000 0.266 136 T C 1.732 176.298 174.700 -0.223 0.000 1.040 136 T CA 0.888 62.901 62.100 -0.145 0.000 1.141 136 T CB -0.065 68.747 68.868 -0.094 0.000 0.868 136 T HN 0.060 nan 8.240 nan 0.000 0.444 137 Q N 0.687 120.260 119.800 -0.378 0.000 2.084 137 Q HA 0.036 4.377 4.340 0.002 0.000 0.202 137 Q C 2.355 178.062 176.000 -0.489 0.000 0.978 137 Q CA 0.864 56.406 55.803 -0.436 0.000 0.844 137 Q CB -0.776 27.622 28.738 -0.568 0.000 0.898 137 Q HN 0.340 nan 8.270 nan 0.000 0.426 138 L N 0.073 121.083 121.223 -0.356 0.000 2.046 138 L HA -0.070 4.271 4.340 0.002 0.000 0.208 138 L C 2.279 179.009 176.870 -0.233 0.000 1.077 138 L CA 2.048 56.715 54.840 -0.289 0.000 0.747 138 L CB -1.786 40.160 42.059 -0.188 0.000 0.896 138 L HN 0.296 nan 8.230 nan 0.000 0.432 139 G N -0.983 107.709 108.800 -0.179 0.000 2.422 139 G HA2 -0.202 3.759 3.960 0.002 0.000 0.218 139 G HA3 -0.202 3.759 3.960 0.002 0.000 0.218 139 G C 1.781 176.606 174.900 -0.125 0.000 1.146 139 G CA 0.496 45.522 45.100 -0.124 0.000 0.769 139 G HN 0.344 nan 8.290 nan 0.000 0.547 140 L N 0.009 121.139 121.223 -0.156 0.000 2.093 140 L HA 0.039 4.380 4.340 0.002 0.000 0.208 140 L C 2.794 179.575 176.870 -0.149 0.000 1.085 140 L CA 0.436 55.222 54.840 -0.091 0.000 0.755 140 L CB -0.287 41.791 42.059 0.032 0.000 0.904 140 L HN 0.184 nan 8.230 nan 0.000 0.435 141 I N -0.625 119.720 120.570 -0.375 0.000 2.151 141 I HA -0.330 3.841 4.170 0.002 0.000 0.243 141 I C 2.728 178.764 176.117 -0.135 0.000 1.080 141 I CA 1.182 62.289 61.300 -0.321 0.000 1.339 141 I CB -0.286 37.459 38.000 -0.425 0.000 1.039 141 I HN 0.367 nan 8.210 nan 0.000 0.409 142 Q N 0.863 120.589 119.800 -0.124 0.000 2.020 142 Q HA -0.206 4.135 4.340 0.002 0.000 0.202 142 Q C 2.201 178.174 176.000 -0.044 0.000 0.982 142 Q CA 1.622 57.382 55.803 -0.073 0.000 0.838 142 Q CB -0.435 28.262 28.738 -0.069 0.000 0.899 142 Q HN 0.519 nan 8.270 nan 0.000 0.423 143 K N 0.246 120.623 120.400 -0.039 0.000 2.057 143 K HA -0.097 4.224 4.320 0.002 0.000 0.207 143 K C 2.062 178.663 176.600 0.002 0.000 1.049 143 K CA 1.681 57.959 56.287 -0.016 0.000 0.931 143 K CB -0.016 32.477 32.500 -0.011 0.000 0.714 143 K HN 0.245 nan 8.250 nan 0.000 0.440 144 V N -3.037 116.888 119.914 0.018 0.000 3.644 144 V HA 0.350 4.471 4.120 0.002 0.000 0.267 144 V C 0.476 176.592 176.094 0.037 0.000 1.277 144 V CA 0.238 62.561 62.300 0.038 0.000 1.096 144 V CB -0.207 31.660 31.823 0.073 0.000 0.828 144 V HN 0.355 nan 8.190 nan 0.000 0.446 145 G N 0.306 109.120 108.800 0.023 0.000 2.705 145 G HA2 -0.130 3.831 3.960 0.002 0.000 0.686 145 G HA3 -0.130 3.831 3.960 0.002 0.000 0.686 145 G C -0.345 174.583 174.900 0.046 0.000 1.285 145 G CA -0.069 45.042 45.100 0.018 0.000 0.800 145 G HN 0.790 nan 8.290 nan 0.000 0.611 146 L N 0.589 121.827 121.223 0.024 0.000 2.027 146 L HA 0.116 4.457 4.340 0.002 0.000 0.206 146 L C 2.544 179.464 176.870 0.083 0.000 1.074 146 L CA 3.014 57.880 54.840 0.044 0.000 0.745 146 L CB -0.648 41.413 42.059 0.003 0.000 0.898 146 L HN 0.825 nan 8.230 nan 0.000 0.433 147 E N -0.519 119.707 120.200 0.042 0.000 2.085 147 E HA -0.234 4.118 4.350 0.002 0.000 0.194 147 E C 1.908 178.530 176.600 0.036 0.000 0.994 147 E CA 1.334 57.752 56.400 0.029 0.000 0.801 147 E CB -0.154 29.551 29.700 0.008 0.000 0.743 147 E HN 0.531 nan 8.360 nan 0.000 0.453 148 N N 0.218 118.947 118.700 0.047 0.000 2.084 148 N HA -0.188 4.553 4.740 0.002 0.000 0.190 148 N C 1.603 177.150 175.510 0.063 0.000 1.030 148 N CA 0.993 54.068 53.050 0.041 0.000 0.849 148 N CB -0.558 37.955 38.487 0.044 0.000 1.012 148 N HN 0.244 nan 8.380 nan 0.000 0.423 149 Y N 1.575 121.880 120.300 0.008 0.000 2.128 149 Y HA -0.113 4.439 4.550 0.002 0.000 0.284 149 Y C 2.088 178.040 175.900 0.087 0.000 1.154 149 Y CA 1.449 59.572 58.100 0.038 0.000 1.149 149 Y CB -0.393 38.052 38.460 -0.025 0.000 0.976 149 Y HN -0.005 nan 8.280 nan 0.000 0.505 150 L N 0.113 121.375 121.223 0.064 0.000 2.046 150 L HA -0.262 4.079 4.340 0.002 0.000 0.208 150 L C 2.690 179.519 176.870 -0.068 0.000 1.077 150 L CA 1.865 56.694 54.840 -0.018 0.000 0.747 150 L CB -0.836 41.249 42.059 0.043 0.000 0.896 150 L HN 0.313 nan 8.230 nan 0.000 0.432 151 Q N 0.082 119.844 119.800 -0.064 0.000 2.135 151 Q HA -0.216 4.125 4.340 0.002 0.000 0.204 151 Q C 2.099 177.997 176.000 -0.170 0.000 0.981 151 Q CA 1.958 57.697 55.803 -0.106 0.000 0.856 151 Q CB 0.024 28.719 28.738 -0.072 0.000 0.902 151 Q HN 0.410 nan 8.270 nan 0.000 0.425 152 S N -0.559 115.034 115.700 -0.179 0.000 2.555 152 S HA -0.061 4.410 4.470 0.002 0.000 0.230 152 S C 0.198 174.477 174.600 -0.535 0.000 0.978 152 S CA 0.514 58.535 58.200 -0.299 0.000 0.934 152 S CB -0.058 62.965 63.200 -0.295 0.000 0.766 152 S HN 0.472 nan 8.310 nan 0.000 0.533 153 H N -0.702 118.171 119.070 -0.328 0.000 2.674 153 H HA 0.400 4.957 4.556 0.002 0.000 0.274 153 H C 1.458 176.665 175.328 -0.202 0.000 1.121 153 H CA -0.123 55.747 56.048 -0.296 0.000 1.132 153 H CB 0.080 29.584 29.762 -0.430 0.000 1.606 153 H HN 0.250 nan 8.280 nan 0.000 0.558 154 M N -0.573 118.921 119.600 -0.177 0.000 2.123 154 M HA -0.010 4.471 4.480 0.002 0.000 0.263 154 M C 0.086 176.308 176.300 -0.131 0.000 1.069 154 M CA 1.436 56.618 55.300 -0.198 0.000 1.133 154 M CB 0.056 32.413 32.600 -0.405 0.000 1.356 154 M HN 0.331 nan 8.290 nan 0.000 0.415 155 H N 0.392 119.436 119.070 -0.043 0.000 2.458 155 H HA 0.229 4.786 4.556 0.002 0.000 0.330 155 H C -0.292 175.006 175.328 -0.049 0.000 1.111 155 H CA -0.949 55.077 56.048 -0.037 0.000 1.245 155 H CB 1.002 30.739 29.762 -0.041 0.000 1.456 155 H HN 0.168 nan 8.280 nan 0.000 0.488 156 E N 0.000 120.260 120.200 0.101 0.000 2.725 156 E HA 0.000 4.351 4.350 0.002 0.000 0.291 156 E CA 0.000 56.427 56.400 0.045 0.000 0.976 156 E CB 0.000 29.722 29.700 0.036 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440